REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2d4e_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRYADRVAGI SWETIEEVRR RLKERPALHF IAGEFVPSES GETFPSLDPA DATA SEQUENCE TNEVLGVAAR GGEREVDRAA KAAHEAFQRW SRTKAKERKR YLLRIAELIE DATA SEQUENCE KHADELAVME CLDAGQVLRI VRAQVARAAE NFAFYAEYAE HAMEDRTFPV DATA SEQUENCE DRDWLYYTVR VPAGPVGIIT PWNAPLMLST WRIAPALAFG NTVVLKPAEW DATA SEQUENCE SPFTATKLAE ILKEADLPPG VFNLVQGFGE EAGAALVAHP LVPLLTLTGE DATA SEQUENCE TETGKIVMRN AADHLKRLSP ELGGKSPALV FADADLERAL DAVVFQIFSF DATA SEQUENCE NGERCTASSR LLVEEKIFED FVGKVVERAR AIRVGHPLDP ETEVGPLIHP DATA SEQUENCE EHLQRVLGYV EAGKREGARL LVGGERAKTS FRGEDLSRGN YLLPTVFVGE DATA SEQUENCE NHMKIAQEEI FGPVLVAIPF KDEEEALRKA NDTKYGLAAY VFTRDLERAH DATA SEQUENCE RLALELEAGM VYLNSHNVRH LPTPFGGVKG SGDRREGGTY ALDFYTDLKT DATA SEQUENCE IALPLRPPHV PKFGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.812 176.300 -0.813 0.000 1.140 1 M CA 0.000 54.965 55.300 -0.559 0.000 0.988 1 M CB 0.000 32.126 32.600 -0.790 0.000 1.302 2 R N 3.472 123.479 120.500 -0.821 0.000 2.272 2 R HA 0.274 4.602 4.340 -0.019 0.000 0.334 2 R C -0.550 175.055 176.300 -1.158 0.000 1.117 2 R CA 0.266 55.519 56.100 -1.413 0.000 0.966 2 R CB 0.206 29.842 30.300 -1.106 0.000 1.049 2 R HN 0.879 nan 8.270 nan 0.000 0.477 3 Y N 2.846 122.584 120.300 -0.936 0.000 2.395 3 Y HA 0.121 4.660 4.550 -0.019 0.000 0.293 3 Y C 1.002 176.729 175.900 -0.289 0.000 1.123 3 Y CA 1.001 58.863 58.100 -0.396 0.000 1.227 3 Y CB 0.531 38.917 38.460 -0.122 0.000 1.012 3 Y HN 0.664 nan 8.280 nan 0.000 0.552 4 A N -1.137 121.555 122.820 -0.214 0.000 2.540 4 A HA 0.347 4.655 4.320 -0.019 0.000 0.291 4 A C -0.523 177.055 177.584 -0.010 0.000 1.083 4 A CA -0.495 51.509 52.037 -0.056 0.000 0.650 4 A CB 0.049 19.098 19.000 0.082 0.000 1.292 4 A HN -0.007 nan 8.150 nan 0.000 0.435 5 D N 0.035 120.457 120.400 0.037 0.000 2.144 5 D HA 0.067 4.695 4.640 -0.019 0.000 0.200 5 D C 0.474 176.887 176.300 0.190 0.000 0.978 5 D CA 1.518 55.574 54.000 0.093 0.000 0.833 5 D CB 0.103 40.935 40.800 0.054 0.000 0.961 5 D HN 0.454 nan 8.370 nan 0.000 0.470 6 R N -0.676 119.929 120.500 0.174 0.000 2.651 6 R HA 0.636 4.965 4.340 -0.019 0.000 0.278 6 R C -1.551 174.860 176.300 0.185 0.000 1.010 6 R CA -0.713 55.493 56.100 0.177 0.000 0.896 6 R CB 2.998 33.364 30.300 0.110 0.000 1.211 6 R HN -0.240 nan 8.270 nan 0.000 0.456 7 V N 1.513 121.539 119.914 0.187 0.000 2.638 7 V HA 0.480 4.589 4.120 -0.019 0.000 0.306 7 V C 0.366 176.524 176.094 0.106 0.000 1.052 7 V CA -0.272 62.128 62.300 0.166 0.000 0.885 7 V CB 1.624 33.585 31.823 0.230 0.000 0.999 7 V HN 1.057 nan 8.190 nan 0.000 0.424 8 A N 3.613 126.484 122.820 0.085 0.000 2.799 8 A HA 0.015 4.324 4.320 -0.019 0.000 0.287 8 A C 1.750 179.369 177.584 0.058 0.000 1.484 8 A CA 1.459 53.535 52.037 0.065 0.000 0.813 8 A CB -1.584 17.452 19.000 0.060 0.000 1.009 8 A HN 2.778 nan 8.150 nan 0.000 0.545 9 G N -2.601 106.236 108.800 0.061 0.000 2.155 9 G HA2 -0.244 3.705 3.960 -0.019 0.000 0.257 9 G HA3 -0.244 3.705 3.960 -0.019 0.000 0.257 9 G C 0.065 174.996 174.900 0.051 0.000 0.983 9 G CA 0.574 45.705 45.100 0.052 0.000 0.676 9 G HN 1.525 nan 8.290 nan 0.000 0.528 10 I N 1.862 122.467 120.570 0.058 0.000 2.378 10 I HA 0.413 4.572 4.170 -0.019 0.000 0.291 10 I C 1.034 177.192 176.117 0.068 0.000 0.992 10 I CA -0.506 60.821 61.300 0.045 0.000 1.154 10 I CB 1.842 39.855 38.000 0.021 0.000 1.315 10 I HN 0.292 nan 8.210 nan 0.000 0.448 11 S N 5.559 121.296 115.700 0.060 0.000 2.572 11 S HA -0.006 4.453 4.470 -0.019 0.000 0.279 11 S C 0.942 175.605 174.600 0.105 0.000 1.341 11 S CA -0.486 57.773 58.200 0.099 0.000 1.043 11 S CB 0.775 64.019 63.200 0.074 0.000 0.887 11 S HN 0.857 nan 8.310 nan 0.000 0.516 12 W N 2.185 123.498 121.300 0.021 0.000 2.350 12 W HA -0.131 4.518 4.660 -0.019 0.000 0.289 12 W C 1.163 177.688 176.519 0.009 0.000 1.215 12 W CA 1.771 59.127 57.345 0.019 0.000 1.236 12 W CB -0.284 29.183 29.460 0.011 0.000 1.130 12 W HN 0.851 nan 8.180 nan 0.000 0.541 13 E N -0.525 119.741 120.200 0.110 0.000 2.077 13 E HA -0.174 4.164 4.350 -0.019 0.000 0.193 13 E C 2.137 178.706 176.600 -0.052 0.000 0.989 13 E CA 2.495 58.918 56.400 0.038 0.000 0.800 13 E CB -0.943 28.791 29.700 0.057 0.000 0.746 13 E HN 0.021 nan 8.360 nan 0.000 0.452 14 T N 0.699 115.219 114.554 -0.057 0.000 2.821 14 T HA -0.067 4.271 4.350 -0.019 0.000 0.267 14 T C 1.929 176.542 174.700 -0.146 0.000 1.046 14 T CA 0.921 62.976 62.100 -0.075 0.000 1.139 14 T CB -0.236 68.605 68.868 -0.045 0.000 0.871 14 T HN 0.088 nan 8.240 nan 0.000 0.454 15 I N 1.082 121.500 120.570 -0.254 0.000 2.179 15 I HA -0.186 3.973 4.170 -0.019 0.000 0.242 15 I C 2.622 178.528 176.117 -0.352 0.000 1.088 15 I CA 1.485 62.557 61.300 -0.379 0.000 1.357 15 I CB -0.398 37.163 38.000 -0.731 0.000 1.051 15 I HN 0.331 nan 8.210 nan 0.000 0.409 16 E N 0.373 120.351 120.200 -0.369 0.000 2.110 16 E HA -0.282 4.057 4.350 -0.019 0.000 0.193 16 E C 2.054 178.575 176.600 -0.132 0.000 0.988 16 E CA 1.246 57.518 56.400 -0.214 0.000 0.804 16 E CB -0.148 29.487 29.700 -0.109 0.000 0.745 16 E HN 0.506 nan 8.360 nan 0.000 0.458 17 E N 0.821 120.952 120.200 -0.115 0.000 2.047 17 E HA -0.164 4.175 4.350 -0.019 0.000 0.191 17 E C 2.165 178.705 176.600 -0.100 0.000 0.987 17 E CA 0.984 57.333 56.400 -0.085 0.000 0.799 17 E CB 0.174 29.837 29.700 -0.063 0.000 0.752 17 E HN 0.030 nan 8.360 nan 0.000 0.449 18 V N 1.485 121.330 119.914 -0.114 0.000 2.332 18 V HA -0.275 3.834 4.120 -0.019 0.000 0.248 18 V C 2.648 178.654 176.094 -0.147 0.000 1.055 18 V CA 2.189 64.417 62.300 -0.120 0.000 1.038 18 V CB -0.656 31.101 31.823 -0.111 0.000 0.651 18 V HN 0.315 nan 8.190 nan 0.000 0.450 19 R N 0.691 121.103 120.500 -0.147 0.000 2.091 19 R HA -0.228 4.101 4.340 -0.019 0.000 0.238 19 R C 2.546 178.763 176.300 -0.138 0.000 1.136 19 R CA 2.150 58.164 56.100 -0.143 0.000 0.959 19 R CB -0.207 30.021 30.300 -0.120 0.000 0.856 19 R HN 0.692 nan 8.270 nan 0.000 0.437 20 R N -0.881 119.552 120.500 -0.113 0.000 2.153 20 R HA 0.012 4.341 4.340 -0.019 0.000 0.218 20 R C 2.016 178.247 176.300 -0.115 0.000 1.072 20 R CA 0.762 56.804 56.100 -0.097 0.000 0.990 20 R CB -0.283 29.975 30.300 -0.069 0.000 0.889 20 R HN -0.010 nan 8.270 nan 0.000 0.452 21 R N 1.254 121.676 120.500 -0.129 0.000 2.096 21 R HA 0.061 4.389 4.340 -0.019 0.000 0.235 21 R C 2.197 178.383 176.300 -0.191 0.000 1.127 21 R CA 1.321 57.339 56.100 -0.138 0.000 0.968 21 R CB -0.650 29.571 30.300 -0.132 0.000 0.861 21 R HN 0.247 nan 8.270 nan 0.000 0.440 22 L N 0.191 121.254 121.223 -0.268 0.000 2.083 22 L HA -0.203 4.126 4.340 -0.019 0.000 0.209 22 L C 2.096 178.775 176.870 -0.319 0.000 1.083 22 L CA 1.480 56.055 54.840 -0.441 0.000 0.752 22 L CB -0.356 41.315 42.059 -0.647 0.000 0.899 22 L HN 0.178 nan 8.230 nan 0.000 0.433 23 K N -0.184 120.096 120.400 -0.201 0.000 2.155 23 K HA -0.126 4.182 4.320 -0.019 0.000 0.203 23 K C 1.931 178.478 176.600 -0.089 0.000 1.052 23 K CA 1.083 57.299 56.287 -0.118 0.000 0.948 23 K CB 0.076 32.527 32.500 -0.082 0.000 0.728 23 K HN 0.416 nan 8.250 nan 0.000 0.448 24 E N 0.252 120.394 120.200 -0.097 0.000 2.086 24 E HA -0.040 4.299 4.350 -0.019 0.000 0.190 24 E C 0.178 176.733 176.600 -0.075 0.000 0.975 24 E CA 0.539 56.895 56.400 -0.074 0.000 0.813 24 E CB 0.249 29.908 29.700 -0.069 0.000 0.768 24 E HN -0.016 nan 8.360 nan 0.000 0.457 25 R N 1.742 122.181 120.500 -0.101 0.000 2.215 25 R HA 0.253 4.582 4.340 -0.019 0.000 0.336 25 R C -2.542 173.711 176.300 -0.078 0.000 0.996 25 R CA -1.840 54.202 56.100 -0.096 0.000 0.847 25 R CB 0.773 31.000 30.300 -0.121 0.000 1.127 25 R HN -0.034 nan 8.270 nan 0.000 0.465 26 P HA 0.076 nan 4.420 nan 0.000 0.271 26 P C -0.835 176.449 177.300 -0.027 0.000 1.216 26 P CA -0.226 62.857 63.100 -0.029 0.000 0.776 26 P CB 1.021 32.694 31.700 -0.045 0.000 0.881 27 A N 4.384 127.217 122.820 0.022 0.000 2.410 27 A HA 0.299 4.608 4.320 -0.019 0.000 0.292 27 A C 0.116 177.669 177.584 -0.052 0.000 1.232 27 A CA -0.177 51.878 52.037 0.030 0.000 0.893 27 A CB -0.868 18.196 19.000 0.106 0.000 1.131 27 A HN 0.489 nan 8.150 nan 0.000 0.530 28 L N 2.673 123.895 121.223 -0.002 0.000 2.431 28 L HA 0.385 4.713 4.340 -0.019 0.000 0.260 28 L C 0.552 177.512 176.870 0.150 0.000 1.098 28 L CA -1.112 53.726 54.840 -0.003 0.000 0.800 28 L CB 0.447 42.582 42.059 0.127 0.000 1.210 28 L HN 0.658 nan 8.230 nan 0.000 0.465 29 H N 0.097 119.307 119.070 0.234 0.000 2.546 29 H HA 0.216 4.761 4.556 -0.019 0.000 0.365 29 H C -1.114 174.348 175.328 0.222 0.000 1.220 29 H CA -0.162 55.997 56.048 0.184 0.000 1.386 29 H CB 1.162 30.967 29.762 0.071 0.000 1.510 29 H HN 0.301 nan 8.280 nan 0.000 0.591 30 F N 1.850 121.834 119.950 0.057 0.000 2.513 30 F HA 0.411 4.927 4.527 -0.019 0.000 0.358 30 F C -1.130 174.561 175.800 -0.181 0.000 1.118 30 F CA -0.540 57.319 58.000 -0.235 0.000 1.037 30 F CB 0.156 38.911 39.000 -0.408 0.000 1.276 30 F HN 0.280 nan 8.300 nan 0.000 0.446 31 I N 5.547 125.789 120.570 -0.547 0.000 2.498 31 I HA 0.526 4.685 4.170 -0.019 0.000 0.290 31 I C 0.547 176.377 176.117 -0.478 0.000 1.032 31 I CA -1.099 59.961 61.300 -0.401 0.000 1.073 31 I CB 2.009 39.878 38.000 -0.219 0.000 1.251 31 I HN 0.743 nan 8.210 nan 0.000 0.426 32 A N 4.488 127.095 122.820 -0.354 0.000 2.783 32 A HA -0.090 4.219 4.320 -0.019 0.000 0.292 32 A C 1.352 178.729 177.584 -0.345 0.000 1.495 32 A CA 1.086 52.962 52.037 -0.269 0.000 0.787 32 A CB -1.945 16.945 19.000 -0.182 0.000 1.017 32 A HN 2.022 nan 8.150 nan 0.000 0.516 33 G N -2.603 105.845 108.800 -0.587 0.000 2.159 33 G HA2 -0.109 3.840 3.960 -0.019 0.000 0.256 33 G HA3 -0.109 3.840 3.960 -0.019 0.000 0.256 33 G C -0.313 174.172 174.900 -0.691 0.000 0.977 33 G CA 0.782 45.576 45.100 -0.510 0.000 0.652 33 G HN 1.379 nan 8.290 nan 0.000 0.531 34 E N -0.999 118.572 120.200 -1.048 0.000 2.356 34 E HA 0.551 4.890 4.350 -0.019 0.000 0.275 34 E C -0.860 175.400 176.600 -0.567 0.000 0.904 34 E CA -0.914 55.162 56.400 -0.540 0.000 0.757 34 E CB 1.233 30.808 29.700 -0.208 0.000 1.232 34 E HN 0.068 nan 8.360 nan 0.000 0.442 35 F N 1.293 121.250 119.950 0.011 0.000 2.438 35 F HA 0.271 4.786 4.527 -0.019 0.000 0.356 35 F C 0.694 176.516 175.800 0.036 0.000 1.099 35 F CA -0.317 57.758 58.000 0.125 0.000 1.185 35 F CB 0.915 40.035 39.000 0.199 0.000 1.115 35 F HN 0.107 nan 8.300 nan 0.000 0.526 36 V N 2.473 122.513 119.914 0.211 0.000 3.049 36 V HA 0.716 4.825 4.120 -0.019 0.000 0.309 36 V C -2.879 173.305 176.094 0.150 0.000 1.148 36 V CA -2.389 59.995 62.300 0.141 0.000 0.990 36 V CB 2.089 33.960 31.823 0.079 0.000 1.039 36 V HN 0.440 nan 8.190 nan 0.000 0.430 37 P HA 0.404 nan 4.420 nan 0.000 0.284 37 P C -0.215 177.201 177.300 0.194 0.000 1.292 37 P CA -0.309 62.824 63.100 0.055 0.000 0.800 37 P CB 1.345 33.066 31.700 0.035 0.000 1.188 38 S N -0.153 115.667 115.700 0.200 0.000 2.585 38 S HA 0.038 4.497 4.470 -0.019 0.000 0.273 38 S C 1.446 176.122 174.600 0.127 0.000 1.339 38 S CA -0.284 58.062 58.200 0.244 0.000 1.028 38 S CB 0.005 63.352 63.200 0.245 0.000 0.906 38 S HN 0.389 nan 8.310 nan 0.000 0.528 39 E N 1.281 121.537 120.200 0.093 0.000 2.153 39 E HA -0.145 4.194 4.350 -0.019 0.000 0.194 39 E C 2.028 178.663 176.600 0.058 0.000 0.988 39 E CA 1.355 57.791 56.400 0.061 0.000 0.811 39 E CB -0.053 29.672 29.700 0.041 0.000 0.746 39 E HN 0.716 nan 8.360 nan 0.000 0.466 40 S N -0.933 114.808 115.700 0.068 0.000 2.481 40 S HA 0.041 4.499 4.470 -0.019 0.000 0.231 40 S C 1.774 176.413 174.600 0.065 0.000 0.996 40 S CA 0.630 58.868 58.200 0.064 0.000 0.942 40 S CB 0.235 63.478 63.200 0.072 0.000 0.768 40 S HN 0.398 nan 8.310 nan 0.000 0.520 41 G N 0.715 109.558 108.800 0.072 0.000 2.179 41 G HA2 -0.276 3.673 3.960 -0.019 0.000 0.260 41 G HA3 -0.276 3.673 3.960 -0.019 0.000 0.260 41 G C -0.116 174.824 174.900 0.067 0.000 0.977 41 G CA 0.296 45.432 45.100 0.061 0.000 0.641 41 G HN 0.621 nan 8.290 nan 0.000 0.533 42 E N 0.952 121.205 120.200 0.089 0.000 2.422 42 E HA 0.484 4.822 4.350 -0.019 0.000 0.260 42 E C 0.849 177.516 176.600 0.111 0.000 1.108 42 E CA 0.938 57.403 56.400 0.108 0.000 0.943 42 E CB 0.570 30.351 29.700 0.136 0.000 0.961 42 E HN 0.571 nan 8.360 nan 0.000 0.443 43 T N -1.085 113.544 114.554 0.125 0.000 2.787 43 T HA 0.659 4.998 4.350 -0.019 0.000 0.297 43 T C -1.038 173.783 174.700 0.202 0.000 1.221 43 T CA -1.015 61.138 62.100 0.088 0.000 1.006 43 T CB 0.832 69.692 68.868 -0.013 0.000 1.328 43 T HN 0.432 nan 8.240 nan 0.000 0.509 44 F N -1.171 118.788 119.950 0.014 0.000 2.613 44 F HA 0.898 5.413 4.527 -0.019 0.000 0.310 44 F C -3.197 172.639 175.800 0.061 0.000 1.085 44 F CA -2.484 55.556 58.000 0.066 0.000 0.945 44 F CB 1.413 40.429 39.000 0.026 0.000 1.298 44 F HN 0.528 nan 8.300 nan 0.000 0.455 45 P HA 0.325 nan 4.420 nan 0.000 0.283 45 P C -1.307 176.087 177.300 0.158 0.000 1.271 45 P CA -0.502 62.653 63.100 0.092 0.000 0.841 45 P CB 2.127 33.913 31.700 0.144 0.000 1.122 46 S N 0.808 116.565 115.700 0.094 0.000 2.532 46 S HA 0.540 4.999 4.470 -0.019 0.000 0.299 46 S C -0.614 174.078 174.600 0.152 0.000 1.105 46 S CA -0.579 57.684 58.200 0.105 0.000 1.018 46 S CB -0.045 63.046 63.200 -0.182 0.000 1.021 46 S HN 0.151 nan 8.310 nan 0.000 0.483 47 L N 3.296 124.571 121.223 0.088 0.000 2.421 47 L HA 0.507 4.835 4.340 -0.019 0.000 0.263 47 L C 0.366 177.239 176.870 0.004 0.000 1.122 47 L CA -0.167 54.677 54.840 0.006 0.000 0.804 47 L CB 0.801 42.774 42.059 -0.143 0.000 1.150 47 L HN 0.649 nan 8.230 nan 0.000 0.457 48 D N 3.074 123.465 120.400 -0.014 0.000 2.396 48 D HA 0.203 4.831 4.640 -0.019 0.000 0.225 48 D C -1.740 174.499 176.300 -0.102 0.000 1.121 48 D CA -2.138 51.851 54.000 -0.019 0.000 0.853 48 D CB 1.404 42.211 40.800 0.012 0.000 1.043 48 D HN 0.226 nan 8.370 nan 0.000 0.500 49 P HA -0.165 nan 4.420 nan 0.000 0.224 49 P C 0.783 177.913 177.300 -0.283 0.000 1.142 49 P CA 0.734 63.682 63.100 -0.253 0.000 0.778 49 P CB 0.276 31.815 31.700 -0.268 0.000 0.764 50 A N -0.282 122.417 122.820 -0.202 0.000 2.081 50 A HA 0.043 4.352 4.320 -0.019 0.000 0.214 50 A C 1.902 179.513 177.584 0.046 0.000 1.158 50 A CA 1.720 53.678 52.037 -0.131 0.000 0.724 50 A CB -0.773 18.105 19.000 -0.205 0.000 0.826 50 A HN 0.368 nan 8.150 nan 0.000 0.463 51 T N -6.202 108.357 114.554 0.009 0.000 3.041 51 T HA 0.136 4.475 4.350 -0.019 0.000 0.276 51 T C 0.372 175.061 174.700 -0.019 0.000 0.948 51 T CA 0.430 62.552 62.100 0.037 0.000 0.885 51 T CB -0.157 68.750 68.868 0.065 0.000 1.175 51 T HN 0.223 nan 8.240 nan 0.000 0.529 52 N N 1.721 120.375 118.700 -0.076 0.000 2.714 52 N HA -0.132 4.596 4.740 -0.019 0.000 0.250 52 N C -0.637 174.830 175.510 -0.072 0.000 1.117 52 N CA 1.017 53.993 53.050 -0.123 0.000 0.719 52 N CB -1.064 37.337 38.487 -0.144 0.000 1.081 52 N HN 0.759 nan 8.380 nan 0.000 0.557 53 E N -0.562 119.619 120.200 -0.031 0.000 2.202 53 E HA 0.413 4.752 4.350 -0.019 0.000 0.272 53 E C -0.002 176.606 176.600 0.013 0.000 0.951 53 E CA -0.884 55.514 56.400 -0.004 0.000 0.813 53 E CB 1.794 31.500 29.700 0.012 0.000 1.151 53 E HN -0.098 nan 8.360 nan 0.000 0.398 54 V N 4.397 124.328 119.914 0.029 0.000 2.458 54 V HA -0.094 4.015 4.120 -0.019 0.000 0.287 54 V C 1.294 177.425 176.094 0.061 0.000 1.009 54 V CA 0.692 63.026 62.300 0.058 0.000 1.091 54 V CB -0.028 31.831 31.823 0.059 0.000 0.960 54 V HN 0.730 nan 8.190 nan 0.000 0.476 55 L N 4.136 125.424 121.223 0.109 0.000 2.162 55 L HA 0.328 4.657 4.340 -0.019 0.000 0.205 55 L C 1.217 178.091 176.870 0.006 0.000 1.086 55 L CA 1.357 56.235 54.840 0.063 0.000 0.778 55 L CB -0.055 42.093 42.059 0.149 0.000 0.928 55 L HN 0.883 nan 8.230 nan 0.000 0.446 56 G N -1.220 107.701 108.800 0.201 0.000 2.325 56 G HA2 0.410 4.358 3.960 -0.019 0.000 0.295 56 G HA3 0.410 4.358 3.960 -0.019 0.000 0.295 56 G C -1.781 173.291 174.900 0.286 0.000 1.274 56 G CA 0.074 45.278 45.100 0.173 0.000 0.857 56 G HN -0.087 nan 8.290 nan 0.000 0.499 57 V N -3.118 116.907 119.914 0.184 0.000 3.040 57 V HA 1.017 5.125 4.120 -0.019 0.000 0.312 57 V C -0.061 175.935 176.094 -0.162 0.000 1.115 57 V CA -0.386 61.883 62.300 -0.052 0.000 0.998 57 V CB 1.316 33.098 31.823 -0.069 0.000 1.042 57 V HN 2.458 nan 8.190 nan 0.000 0.433 58 A N 1.697 124.166 122.820 -0.585 0.000 2.435 58 A HA 0.983 5.292 4.320 -0.019 0.000 0.304 58 A C 0.161 177.449 177.584 -0.494 0.000 1.064 58 A CA -0.438 51.252 52.037 -0.579 0.000 0.727 58 A CB 1.486 20.000 19.000 -0.810 0.000 1.284 58 A HN 2.456 nan 8.150 nan 0.000 0.415 59 A N 1.259 123.902 122.820 -0.295 0.000 2.546 59 A HA 0.401 4.709 4.320 -0.019 0.000 0.243 59 A C 0.630 178.275 177.584 0.101 0.000 1.063 59 A CA 0.116 52.029 52.037 -0.208 0.000 0.757 59 A CB -0.197 18.435 19.000 -0.613 0.000 0.991 59 A HN 0.821 nan 8.150 nan 0.000 0.503 60 R N 3.104 123.750 120.500 0.243 0.000 2.419 60 R HA 0.329 4.657 4.340 -0.019 0.000 0.305 60 R C 0.570 177.026 176.300 0.261 0.000 1.242 60 R CA 0.279 56.560 56.100 0.302 0.000 1.105 60 R CB -0.144 30.314 30.300 0.262 0.000 1.116 60 R HN 0.841 nan 8.270 nan 0.000 0.523 61 G N 1.410 110.394 108.800 0.307 0.000 2.467 61 G HA2 0.445 4.394 3.960 -0.019 0.000 0.257 61 G HA3 0.445 4.394 3.960 -0.019 0.000 0.257 61 G C -0.206 174.704 174.900 0.017 0.000 1.227 61 G CA -0.194 44.962 45.100 0.093 0.000 0.835 61 G HN 0.685 nan 8.290 nan 0.000 0.556 62 G N -0.175 108.617 108.800 -0.013 0.000 3.243 62 G HA2 0.434 4.383 3.960 -0.019 0.000 0.248 62 G HA3 0.434 4.383 3.960 -0.019 0.000 0.248 62 G C 0.557 175.446 174.900 -0.020 0.000 1.267 62 G CA -0.281 44.821 45.100 0.003 0.000 0.906 62 G HN 0.492 nan 8.290 nan 0.000 0.592 63 E N -0.215 119.985 120.200 0.000 0.000 2.097 63 E HA -0.167 4.172 4.350 -0.019 0.000 0.196 63 E C 2.564 179.164 176.600 0.001 0.000 1.000 63 E CA 1.043 57.446 56.400 0.005 0.000 0.804 63 E CB -0.008 29.698 29.700 0.009 0.000 0.740 63 E HN 0.324 nan 8.360 nan 0.000 0.454 64 R N 0.601 121.097 120.500 -0.007 0.000 2.081 64 R HA -0.143 4.186 4.340 -0.019 0.000 0.235 64 R C 2.197 178.470 176.300 -0.045 0.000 1.131 64 R CA 1.293 57.386 56.100 -0.012 0.000 0.960 64 R CB -0.064 30.234 30.300 -0.003 0.000 0.856 64 R HN 0.074 nan 8.270 nan 0.000 0.436 65 E N -0.012 120.136 120.200 -0.086 0.000 2.072 65 E HA -0.106 4.233 4.350 -0.019 0.000 0.191 65 E C 1.983 178.478 176.600 -0.175 0.000 0.985 65 E CA 0.868 57.162 56.400 -0.176 0.000 0.801 65 E CB -0.157 29.326 29.700 -0.362 0.000 0.750 65 E HN 0.026 nan 8.360 nan 0.000 0.452 66 V N 1.272 121.105 119.914 -0.134 0.000 2.343 66 V HA -0.256 3.853 4.120 -0.019 0.000 0.247 66 V C 1.969 177.988 176.094 -0.127 0.000 1.051 66 V CA 2.043 64.269 62.300 -0.122 0.000 1.036 66 V CB -0.486 31.302 31.823 -0.058 0.000 0.654 66 V HN 0.268 nan 8.190 nan 0.000 0.451 67 D N 0.079 120.467 120.400 -0.020 0.000 2.104 67 D HA -0.200 4.428 4.640 -0.019 0.000 0.194 67 D C 2.363 178.618 176.300 -0.076 0.000 0.994 67 D CA 1.569 55.597 54.000 0.048 0.000 0.830 67 D CB -0.104 40.764 40.800 0.112 0.000 0.959 67 D HN 0.317 nan 8.370 nan 0.000 0.452 68 R N -0.161 120.291 120.500 -0.080 0.000 2.096 68 R HA 0.011 4.340 4.340 -0.019 0.000 0.235 68 R C 2.354 178.571 176.300 -0.139 0.000 1.127 68 R CA 1.221 57.265 56.100 -0.093 0.000 0.968 68 R CB -0.281 29.967 30.300 -0.086 0.000 0.861 68 R HN 0.182 nan 8.270 nan 0.000 0.440 69 A N 1.031 123.744 122.820 -0.177 0.000 1.898 69 A HA -0.036 4.273 4.320 -0.019 0.000 0.216 69 A C 2.334 179.785 177.584 -0.222 0.000 1.181 69 A CA 1.466 53.384 52.037 -0.199 0.000 0.620 69 A CB -0.567 18.308 19.000 -0.209 0.000 0.819 69 A HN 0.376 nan 8.150 nan 0.000 0.442 70 A N -0.062 122.562 122.820 -0.326 0.000 1.898 70 A HA -0.140 4.169 4.320 -0.019 0.000 0.216 70 A C 2.102 179.535 177.584 -0.251 0.000 1.181 70 A CA 1.761 53.536 52.037 -0.437 0.000 0.620 70 A CB -0.396 17.930 19.000 -1.122 0.000 0.819 70 A HN 0.528 nan 8.150 nan 0.000 0.442 71 K N -0.324 119.966 120.400 -0.184 0.000 2.097 71 K HA -0.013 4.296 4.320 -0.019 0.000 0.205 71 K C 2.289 178.894 176.600 0.007 0.000 1.050 71 K CA 1.004 57.271 56.287 -0.033 0.000 0.938 71 K CB -0.279 32.212 32.500 -0.015 0.000 0.718 71 K HN 0.441 nan 8.250 nan 0.000 0.442 72 A N 1.544 124.330 122.820 -0.056 0.000 1.898 72 A HA -0.091 4.218 4.320 -0.019 0.000 0.216 72 A C 2.377 179.940 177.584 -0.035 0.000 1.181 72 A CA 1.766 53.770 52.037 -0.056 0.000 0.620 72 A CB -0.657 18.278 19.000 -0.109 0.000 0.819 72 A HN 0.315 nan 8.150 nan 0.000 0.442 73 A N -0.891 121.897 122.820 -0.053 0.000 1.902 73 A HA -0.159 4.149 4.320 -0.019 0.000 0.217 73 A C 2.027 179.644 177.584 0.055 0.000 1.181 73 A CA 2.137 54.157 52.037 -0.028 0.000 0.623 73 A CB -0.879 18.077 19.000 -0.074 0.000 0.818 73 A HN 0.776 nan 8.150 nan 0.000 0.443 74 H N -0.071 118.982 119.070 -0.029 0.000 2.293 74 H HA -0.136 4.409 4.556 -0.019 0.000 0.300 74 H C 2.119 177.508 175.328 0.101 0.000 1.082 74 H CA 2.001 58.062 56.048 0.022 0.000 1.308 74 H CB -0.112 29.641 29.762 -0.016 0.000 1.375 74 H HN 0.477 nan 8.280 nan 0.000 0.495 75 E N 0.748 120.960 120.200 0.020 0.000 2.118 75 E HA -0.178 4.161 4.350 -0.019 0.000 0.195 75 E C 2.123 178.718 176.600 -0.009 0.000 0.992 75 E CA 1.319 57.707 56.400 -0.019 0.000 0.804 75 E CB -0.412 29.310 29.700 0.037 0.000 0.741 75 E HN 0.596 nan 8.360 nan 0.000 0.458 76 A N 0.124 122.961 122.820 0.028 0.000 2.067 76 A HA -0.048 4.261 4.320 -0.019 0.000 0.217 76 A C 1.944 179.610 177.584 0.136 0.000 1.156 76 A CA 0.641 52.713 52.037 0.057 0.000 0.683 76 A CB -0.787 18.223 19.000 0.016 0.000 0.808 76 A HN 0.389 nan 8.150 nan 0.000 0.455 77 F N 1.241 121.185 119.950 -0.010 0.000 2.120 77 F HA -0.266 4.248 4.527 -0.021 0.000 0.300 77 F C 2.404 178.233 175.800 0.048 0.000 1.095 77 F CA 2.147 60.176 58.000 0.049 0.000 1.249 77 F CB -0.181 38.806 39.000 -0.022 0.000 0.995 77 F HN 0.249 nan 8.300 nan 0.000 0.480 78 Q N 0.664 120.417 119.800 -0.079 0.000 2.062 78 Q HA -0.242 4.087 4.340 -0.019 0.000 0.209 78 Q C 2.371 178.274 176.000 -0.161 0.000 0.996 78 Q CA 2.297 58.007 55.803 -0.156 0.000 0.859 78 Q CB -0.841 27.858 28.738 -0.065 0.000 0.920 78 Q HN 0.494 nan 8.270 nan 0.000 0.415 79 R N -0.720 119.748 120.500 -0.054 0.000 2.100 79 R HA -0.019 4.310 4.340 -0.019 0.000 0.220 79 R C 2.170 178.475 176.300 0.008 0.000 1.091 79 R CA 0.677 56.767 56.100 -0.016 0.000 0.986 79 R CB -0.345 29.980 30.300 0.042 0.000 0.888 79 R HN 0.413 nan 8.270 nan 0.000 0.444 80 W N 2.268 123.487 121.300 -0.135 0.000 2.358 80 W HA -0.167 4.482 4.660 -0.018 0.000 0.303 80 W C 1.632 178.057 176.519 -0.156 0.000 1.208 80 W CA 1.892 59.172 57.345 -0.109 0.000 1.274 80 W CB -0.058 29.368 29.460 -0.056 0.000 1.138 80 W HN 0.105 nan 8.180 nan 0.000 0.515 81 S N 0.447 115.949 115.700 -0.329 0.000 2.555 81 S HA -0.032 4.426 4.470 -0.019 0.000 0.230 81 S C 1.484 175.875 174.600 -0.348 0.000 0.978 81 S CA 0.535 58.463 58.200 -0.454 0.000 0.934 81 S CB -0.348 62.345 63.200 -0.845 0.000 0.766 81 S HN 0.342 nan 8.310 nan 0.000 0.533 82 R N 1.479 121.805 120.500 -0.290 0.000 2.397 82 R HA 0.139 4.467 4.340 -0.019 0.000 0.241 82 R C 0.377 176.564 176.300 -0.188 0.000 0.914 82 R CA 0.494 56.473 56.100 -0.201 0.000 1.071 82 R CB 0.287 30.500 30.300 -0.145 0.000 1.116 82 R HN 0.614 nan 8.270 nan 0.000 0.524 83 T N -0.204 114.191 114.554 -0.265 0.000 2.900 83 T HA 0.120 4.458 4.350 -0.019 0.000 0.307 83 T C 0.278 174.845 174.700 -0.221 0.000 1.065 83 T CA -0.394 61.564 62.100 -0.237 0.000 1.105 83 T CB 1.167 69.815 68.868 -0.366 0.000 0.979 83 T HN -0.072 nan 8.240 nan 0.000 0.544 84 K N 1.235 121.548 120.400 -0.145 0.000 2.401 84 K HA 0.370 4.679 4.320 -0.019 0.000 0.278 84 K C 1.570 178.090 176.600 -0.133 0.000 1.018 84 K CA -0.065 56.151 56.287 -0.118 0.000 0.981 84 K CB 0.566 33.018 32.500 -0.080 0.000 0.933 84 K HN 0.744 nan 8.250 nan 0.000 0.477 85 A N 4.224 126.974 122.820 -0.117 0.000 1.948 85 A HA -0.232 4.077 4.320 -0.019 0.000 0.220 85 A C 1.715 179.256 177.584 -0.072 0.000 1.177 85 A CA 1.593 53.571 52.037 -0.098 0.000 0.636 85 A CB -0.248 18.706 19.000 -0.078 0.000 0.815 85 A HN 0.782 nan 8.150 nan 0.000 0.449 86 K N -0.932 119.425 120.400 -0.071 0.000 2.147 86 K HA -0.177 4.132 4.320 -0.019 0.000 0.205 86 K C 2.058 178.633 176.600 -0.041 0.000 1.049 86 K CA 1.493 57.747 56.287 -0.054 0.000 0.936 86 K CB -0.048 32.418 32.500 -0.058 0.000 0.722 86 K HN 0.547 nan 8.250 nan 0.000 0.446 87 E N 1.235 121.407 120.200 -0.047 0.000 2.107 87 E HA -0.090 4.249 4.350 -0.019 0.000 0.191 87 E C 1.747 178.391 176.600 0.073 0.000 0.982 87 E CA 1.136 57.519 56.400 -0.029 0.000 0.809 87 E CB 0.159 29.847 29.700 -0.020 0.000 0.756 87 E HN 0.134 nan 8.360 nan 0.000 0.459 88 R N 0.235 120.755 120.500 0.035 0.000 2.092 88 R HA -0.062 4.267 4.340 -0.019 0.000 0.231 88 R C 2.394 178.815 176.300 0.203 0.000 1.119 88 R CA 1.379 57.556 56.100 0.128 0.000 0.970 88 R CB -0.287 29.932 30.300 -0.134 0.000 0.864 88 R HN 0.123 nan 8.270 nan 0.000 0.440 89 K N 1.377 121.834 120.400 0.094 0.000 2.057 89 K HA -0.193 4.116 4.320 -0.019 0.000 0.207 89 K C 2.201 178.861 176.600 0.100 0.000 1.049 89 K CA 1.351 57.694 56.287 0.094 0.000 0.931 89 K CB -0.053 32.469 32.500 0.037 0.000 0.714 89 K HN 0.001 nan 8.250 nan 0.000 0.440 90 R N -0.487 120.040 120.500 0.046 0.000 2.081 90 R HA -0.174 4.155 4.340 -0.019 0.000 0.235 90 R C 2.048 178.359 176.300 0.019 0.000 1.131 90 R CA 1.774 57.864 56.100 -0.017 0.000 0.960 90 R CB -0.371 29.854 30.300 -0.125 0.000 0.856 90 R HN 0.332 nan 8.270 nan 0.000 0.436 91 Y N 0.265 120.621 120.300 0.093 0.000 2.145 91 Y HA -0.237 4.301 4.550 -0.020 0.000 0.286 91 Y C 2.160 178.110 175.900 0.083 0.000 1.145 91 Y CA 1.013 59.179 58.100 0.111 0.000 1.148 91 Y CB -0.091 38.507 38.460 0.230 0.000 0.981 91 Y HN 0.053 nan 8.280 nan 0.000 0.507 92 L N -0.526 120.884 121.223 0.313 0.000 2.083 92 L HA -0.235 4.093 4.340 -0.019 0.000 0.209 92 L C 2.125 179.109 176.870 0.190 0.000 1.083 92 L CA 1.526 56.537 54.840 0.286 0.000 0.752 92 L CB -0.768 41.505 42.059 0.355 0.000 0.899 92 L HN 0.260 nan 8.230 nan 0.000 0.433 93 L N -1.404 119.906 121.223 0.146 0.000 2.156 93 L HA -0.162 4.167 4.340 -0.019 0.000 0.208 93 L C 2.711 179.612 176.870 0.052 0.000 1.095 93 L CA 0.600 55.500 54.840 0.100 0.000 0.770 93 L CB -0.367 41.736 42.059 0.072 0.000 0.914 93 L HN 0.207 nan 8.230 nan 0.000 0.439 94 R N 1.112 121.636 120.500 0.040 0.000 2.075 94 R HA -0.098 4.231 4.340 -0.019 0.000 0.232 94 R C 2.029 178.311 176.300 -0.029 0.000 1.126 94 R CA 1.603 57.709 56.100 0.011 0.000 0.963 94 R CB -0.611 29.702 30.300 0.022 0.000 0.858 94 R HN 0.245 nan 8.270 nan 0.000 0.435 95 I N 0.373 120.892 120.570 -0.086 0.000 2.226 95 I HA -0.242 3.917 4.170 -0.019 0.000 0.245 95 I C 2.301 178.269 176.117 -0.249 0.000 1.100 95 I CA 1.369 62.500 61.300 -0.281 0.000 1.374 95 I CB -0.482 37.124 38.000 -0.655 0.000 1.057 95 I HN 0.299 nan 8.210 nan 0.000 0.413 96 A N 0.474 123.223 122.820 -0.118 0.000 1.883 96 A HA -0.298 4.011 4.320 -0.019 0.000 0.217 96 A C 2.315 179.909 177.584 0.017 0.000 1.186 96 A CA 2.146 54.197 52.037 0.024 0.000 0.624 96 A CB -0.756 18.330 19.000 0.143 0.000 0.822 96 A HN 0.534 nan 8.150 nan 0.000 0.444 97 E N -0.148 120.058 120.200 0.009 0.000 2.058 97 E HA -0.183 4.155 4.350 -0.019 0.000 0.194 97 E C 1.861 178.454 176.600 -0.012 0.000 0.997 97 E CA 1.319 57.722 56.400 0.005 0.000 0.801 97 E CB -0.249 29.452 29.700 0.002 0.000 0.746 97 E HN 0.614 nan 8.360 nan 0.000 0.450 98 L N 0.603 121.816 121.223 -0.017 0.000 2.291 98 L HA -0.082 4.246 4.340 -0.019 0.000 0.214 98 L C 2.394 179.303 176.870 0.065 0.000 1.120 98 L CA 0.390 55.239 54.840 0.015 0.000 0.799 98 L CB -0.156 41.929 42.059 0.044 0.000 0.925 98 L HN 0.282 nan 8.230 nan 0.000 0.446 99 I N -0.302 120.279 120.570 0.018 0.000 2.353 99 I HA -0.226 3.933 4.170 -0.019 0.000 0.248 99 I C 2.259 178.412 176.117 0.060 0.000 1.119 99 I CA 1.158 62.487 61.300 0.049 0.000 1.417 99 I CB -0.081 37.937 38.000 0.030 0.000 1.078 99 I HN 0.275 nan 8.210 nan 0.000 0.421 100 E N 0.790 121.011 120.200 0.033 0.000 2.106 100 E HA -0.255 4.084 4.350 -0.019 0.000 0.192 100 E C 2.100 178.690 176.600 -0.017 0.000 0.984 100 E CA 0.915 57.329 56.400 0.023 0.000 0.806 100 E CB -0.057 29.656 29.700 0.023 0.000 0.750 100 E HN 0.326 nan 8.360 nan 0.000 0.458 101 K N 0.485 120.842 120.400 -0.073 0.000 2.097 101 K HA -0.149 4.159 4.320 -0.019 0.000 0.206 101 K C 1.158 177.589 176.600 -0.281 0.000 1.049 101 K CA 1.147 57.313 56.287 -0.202 0.000 0.933 101 K CB 0.099 32.412 32.500 -0.312 0.000 0.717 101 K HN 0.238 nan 8.250 nan 0.000 0.442 102 H N -0.693 118.374 119.070 -0.005 0.000 2.507 102 H HA 0.217 4.761 4.556 -0.019 0.000 0.294 102 H C 1.325 176.655 175.328 0.004 0.000 1.064 102 H CA 0.418 56.462 56.048 -0.005 0.000 1.138 102 H CB 0.683 30.437 29.762 -0.014 0.000 1.515 102 H HN 0.284 nan 8.280 nan 0.000 0.547 103 A N 1.108 123.975 122.820 0.078 0.000 1.892 103 A HA -0.216 4.093 4.320 -0.019 0.000 0.218 103 A C 1.963 179.583 177.584 0.060 0.000 1.188 103 A CA 1.925 54.003 52.037 0.069 0.000 0.631 103 A CB -0.116 18.914 19.000 0.049 0.000 0.822 103 A HN 0.236 nan 8.150 nan 0.000 0.447 104 D N -0.783 119.644 120.400 0.045 0.000 2.104 104 D HA -0.172 4.457 4.640 -0.019 0.000 0.194 104 D C 1.899 178.217 176.300 0.029 0.000 0.994 104 D CA 1.569 55.589 54.000 0.032 0.000 0.830 104 D CB -0.465 40.346 40.800 0.019 0.000 0.959 104 D HN 0.739 nan 8.370 nan 0.000 0.452 105 E N 0.194 120.420 120.200 0.044 0.000 2.077 105 E HA -0.140 4.199 4.350 -0.019 0.000 0.193 105 E C 2.317 178.935 176.600 0.029 0.000 0.989 105 E CA 0.519 56.936 56.400 0.028 0.000 0.800 105 E CB -0.078 29.649 29.700 0.046 0.000 0.746 105 E HN 0.207 nan 8.360 nan 0.000 0.452 106 L N 0.324 121.580 121.223 0.056 0.000 2.046 106 L HA -0.168 4.160 4.340 -0.019 0.000 0.208 106 L C 2.662 179.570 176.870 0.063 0.000 1.077 106 L CA 1.061 55.938 54.840 0.063 0.000 0.747 106 L CB -0.469 41.639 42.059 0.080 0.000 0.896 106 L HN 0.210 nan 8.230 nan 0.000 0.432 107 A N -0.221 122.633 122.820 0.056 0.000 1.865 107 A HA -0.175 4.133 4.320 -0.019 0.000 0.217 107 A C 2.332 179.937 177.584 0.034 0.000 1.191 107 A CA 2.051 54.119 52.037 0.052 0.000 0.623 107 A CB -0.947 18.081 19.000 0.046 0.000 0.826 107 A HN 0.175 nan 8.150 nan 0.000 0.444 108 V N -0.208 119.712 119.914 0.011 0.000 2.261 108 V HA -0.342 3.767 4.120 -0.019 0.000 0.246 108 V C 2.598 178.689 176.094 -0.005 0.000 1.047 108 V CA 2.399 64.689 62.300 -0.017 0.000 1.015 108 V CB -0.748 31.039 31.823 -0.059 0.000 0.642 108 V HN 0.704 nan 8.190 nan 0.000 0.446 109 M N 0.005 119.608 119.600 0.004 0.000 2.073 109 M HA -0.299 4.170 4.480 -0.019 0.000 0.258 109 M C 2.306 178.659 176.300 0.088 0.000 1.070 109 M CA 2.672 57.986 55.300 0.023 0.000 1.103 109 M CB -0.283 32.338 32.600 0.034 0.000 1.321 109 M HN 0.463 nan 8.290 nan 0.000 0.405 110 E N -0.788 119.472 120.200 0.099 0.000 2.150 110 E HA -0.228 4.110 4.350 -0.019 0.000 0.193 110 E C 2.113 178.765 176.600 0.087 0.000 0.985 110 E CA 1.414 57.888 56.400 0.123 0.000 0.814 110 E CB -0.267 29.509 29.700 0.126 0.000 0.752 110 E HN 0.721 nan 8.360 nan 0.000 0.466 111 C N 0.320 119.650 119.300 0.050 0.000 2.436 111 C HA -0.103 4.346 4.460 -0.019 0.000 0.277 111 C C 2.495 177.493 174.990 0.013 0.000 1.241 111 C CA 0.862 59.890 59.018 0.016 0.000 1.721 111 C CB -1.162 26.585 27.740 0.012 0.000 2.043 111 C HN 0.537 nan 8.230 nan 0.000 0.472 112 L N 0.612 121.851 121.223 0.027 0.000 2.046 112 L HA -0.106 4.223 4.340 -0.019 0.000 0.208 112 L C 2.505 179.412 176.870 0.062 0.000 1.077 112 L CA 2.192 57.049 54.840 0.029 0.000 0.747 112 L CB -0.853 41.212 42.059 0.009 0.000 0.896 112 L HN 0.391 nan 8.230 nan 0.000 0.432 113 D N -0.139 120.339 120.400 0.131 0.000 2.162 113 D HA -0.073 4.555 4.640 -0.019 0.000 0.203 113 D C 1.835 178.208 176.300 0.121 0.000 0.967 113 D CA 1.318 55.438 54.000 0.201 0.000 0.840 113 D CB 0.296 41.300 40.800 0.340 0.000 0.972 113 D HN 0.235 nan 8.370 nan 0.000 0.482 114 A N -1.324 121.557 122.820 0.102 0.000 2.390 114 A HA 0.529 4.838 4.320 -0.019 0.000 0.232 114 A C 1.648 179.231 177.584 -0.001 0.000 1.233 114 A CA 0.834 52.931 52.037 0.100 0.000 0.907 114 A CB 0.147 19.261 19.000 0.190 0.000 0.967 114 A HN 0.300 nan 8.150 nan 0.000 0.512 115 G N -0.797 107.968 108.800 -0.059 0.000 2.162 115 G HA2 -0.241 3.707 3.960 -0.019 0.000 0.260 115 G HA3 -0.241 3.707 3.960 -0.019 0.000 0.260 115 G C 0.121 174.922 174.900 -0.166 0.000 0.976 115 G CA 0.426 45.443 45.100 -0.139 0.000 0.655 115 G HN 0.489 nan 8.290 nan 0.000 0.533 116 Q N -0.166 119.527 119.800 -0.179 0.000 2.312 116 Q HA 0.499 4.827 4.340 -0.019 0.000 0.236 116 Q C 0.957 176.867 176.000 -0.150 0.000 0.965 116 Q CA -0.565 55.076 55.803 -0.270 0.000 0.894 116 Q CB 1.472 29.921 28.738 -0.481 0.000 1.225 116 Q HN 0.259 nan 8.270 nan 0.000 0.478 117 V N 3.175 123.013 119.914 -0.125 0.000 2.617 117 V HA -0.154 3.955 4.120 -0.019 0.000 0.304 117 V C 1.889 177.974 176.094 -0.015 0.000 1.040 117 V CA 0.125 62.399 62.300 -0.042 0.000 1.149 117 V CB -0.025 31.784 31.823 -0.023 0.000 0.914 117 V HN 0.714 nan 8.190 nan 0.000 0.487 118 L N 6.392 127.627 121.223 0.019 0.000 2.021 118 L HA -0.226 4.102 4.340 -0.019 0.000 0.215 118 L C 2.698 179.593 176.870 0.042 0.000 1.074 118 L CA 2.438 57.298 54.840 0.033 0.000 0.760 118 L CB -0.690 41.400 42.059 0.052 0.000 0.889 118 L HN 0.860 nan 8.230 nan 0.000 0.433 119 R N -1.125 119.403 120.500 0.047 0.000 2.120 119 R HA -0.139 4.190 4.340 -0.019 0.000 0.234 119 R C 1.939 178.279 176.300 0.066 0.000 1.123 119 R CA 1.642 57.775 56.100 0.055 0.000 0.975 119 R CB -0.765 29.567 30.300 0.053 0.000 0.866 119 R HN 0.325 nan 8.270 nan 0.000 0.446 120 I N 1.434 122.043 120.570 0.064 0.000 2.353 120 I HA -0.126 4.032 4.170 -0.019 0.000 0.248 120 I C 2.406 178.595 176.117 0.119 0.000 1.119 120 I CA 0.793 62.155 61.300 0.103 0.000 1.417 120 I CB -0.734 37.320 38.000 0.091 0.000 1.078 120 I HN 0.021 nan 8.210 nan 0.000 0.421 121 V N 1.052 121.010 119.914 0.074 0.000 2.427 121 V HA -0.227 3.882 4.120 -0.019 0.000 0.248 121 V C 2.724 178.874 176.094 0.093 0.000 1.051 121 V CA 1.568 63.922 62.300 0.089 0.000 1.048 121 V CB -0.812 31.043 31.823 0.053 0.000 0.666 121 V HN 0.293 nan 8.190 nan 0.000 0.456 122 R N 1.334 121.880 120.500 0.075 0.000 2.081 122 R HA -0.095 4.234 4.340 -0.019 0.000 0.235 122 R C 2.146 178.493 176.300 0.078 0.000 1.131 122 R CA 1.931 58.074 56.100 0.071 0.000 0.960 122 R CB -0.970 29.365 30.300 0.060 0.000 0.856 122 R HN 0.439 nan 8.270 nan 0.000 0.436 123 A N 0.242 123.113 122.820 0.085 0.000 1.933 123 A HA -0.143 4.165 4.320 -0.019 0.000 0.218 123 A C 1.978 179.614 177.584 0.087 0.000 1.175 123 A CA 1.301 53.388 52.037 0.083 0.000 0.628 123 A CB -0.424 18.630 19.000 0.090 0.000 0.814 123 A HN 0.396 nan 8.150 nan 0.000 0.444 124 Q N -0.307 119.559 119.800 0.110 0.000 2.170 124 Q HA -0.096 4.232 4.340 -0.019 0.000 0.203 124 Q C 2.252 178.314 176.000 0.103 0.000 0.976 124 Q CA 1.468 57.337 55.803 0.110 0.000 0.858 124 Q CB -0.497 28.340 28.738 0.165 0.000 0.907 124 Q HN 0.517 nan 8.270 nan 0.000 0.433 125 V N 1.078 121.054 119.914 0.104 0.000 2.427 125 V HA -0.227 3.882 4.120 -0.019 0.000 0.248 125 V C 2.361 178.518 176.094 0.104 0.000 1.051 125 V CA 1.651 64.015 62.300 0.106 0.000 1.048 125 V CB -0.938 30.941 31.823 0.094 0.000 0.666 125 V HN 0.302 nan 8.190 nan 0.000 0.456 126 A N -0.078 122.795 122.820 0.088 0.000 1.972 126 A HA -0.193 4.116 4.320 -0.019 0.000 0.219 126 A C 2.375 180.013 177.584 0.089 0.000 1.169 126 A CA 1.515 53.602 52.037 0.083 0.000 0.635 126 A CB -0.432 18.608 19.000 0.068 0.000 0.810 126 A HN 0.506 nan 8.150 nan 0.000 0.446 127 R N -0.639 119.906 120.500 0.075 0.000 2.115 127 R HA 0.006 4.335 4.340 -0.019 0.000 0.226 127 R C 2.410 178.770 176.300 0.101 0.000 1.100 127 R CA 0.985 57.117 56.100 0.054 0.000 0.980 127 R CB -0.354 29.947 30.300 0.002 0.000 0.875 127 R HN 0.512 nan 8.270 nan 0.000 0.445 128 A N 1.339 124.241 122.820 0.137 0.000 1.898 128 A HA -0.044 4.265 4.320 -0.019 0.000 0.216 128 A C 2.365 180.132 177.584 0.305 0.000 1.181 128 A CA 1.478 53.641 52.037 0.210 0.000 0.620 128 A CB -0.494 18.633 19.000 0.211 0.000 0.819 128 A HN 0.351 nan 8.150 nan 0.000 0.442 129 A N -0.214 122.751 122.820 0.241 0.000 1.902 129 A HA -0.195 4.114 4.320 -0.019 0.000 0.217 129 A C 2.023 179.773 177.584 0.276 0.000 1.181 129 A CA 1.815 54.005 52.037 0.255 0.000 0.623 129 A CB -0.562 18.531 19.000 0.154 0.000 0.818 129 A HN 0.674 nan 8.150 nan 0.000 0.443 130 E N -0.037 120.285 120.200 0.203 0.000 2.153 130 E HA -0.228 4.110 4.350 -0.019 0.000 0.194 130 E C 1.573 178.312 176.600 0.231 0.000 0.988 130 E CA 1.200 57.711 56.400 0.186 0.000 0.811 130 E CB -0.151 29.614 29.700 0.108 0.000 0.746 130 E HN 0.559 nan 8.360 nan 0.000 0.466 131 N N -0.021 118.816 118.700 0.228 0.000 2.104 131 N HA -0.161 4.568 4.740 -0.019 0.000 0.190 131 N C 1.519 177.149 175.510 0.200 0.000 1.024 131 N CA 1.160 54.349 53.050 0.232 0.000 0.853 131 N CB -0.419 38.170 38.487 0.169 0.000 1.008 131 N HN 0.227 nan 8.380 nan 0.000 0.424 132 F N 0.996 121.090 119.950 0.239 0.000 2.163 132 F HA 0.067 4.583 4.527 -0.017 0.000 0.297 132 F C 2.372 178.287 175.800 0.192 0.000 1.094 132 F CA 0.814 58.932 58.000 0.196 0.000 1.290 132 F CB -0.398 38.675 39.000 0.122 0.000 1.017 132 F HN -0.004 nan 8.300 nan 0.000 0.483 133 A N -0.455 122.579 122.820 0.357 0.000 1.969 133 A HA -0.177 4.131 4.320 -0.019 0.000 0.218 133 A C 1.990 179.725 177.584 0.252 0.000 1.169 133 A CA 1.148 53.340 52.037 0.258 0.000 0.635 133 A CB -1.148 17.979 19.000 0.212 0.000 0.810 133 A HN 0.400 nan 8.150 nan 0.000 0.445 134 F N -0.625 119.382 119.950 0.096 0.000 2.060 134 F HA -0.116 4.398 4.527 -0.022 0.000 0.295 134 F C 2.039 177.870 175.800 0.053 0.000 1.120 134 F CA 1.545 59.556 58.000 0.019 0.000 1.205 134 F CB -0.614 38.305 39.000 -0.135 0.000 0.986 134 F HN 0.282 nan 8.300 nan 0.000 0.470 135 Y N 0.204 120.545 120.300 0.069 0.000 2.497 135 Y HA -0.034 4.502 4.550 -0.023 0.000 0.292 135 Y C 2.470 178.374 175.900 0.006 0.000 1.137 135 Y CA 0.592 58.630 58.100 -0.102 0.000 1.285 135 Y CB -0.753 37.539 38.460 -0.279 0.000 0.991 135 Y HN 0.216 nan 8.280 nan 0.000 0.556 136 A N 0.192 123.122 122.820 0.183 0.000 1.972 136 A HA -0.167 4.141 4.320 -0.019 0.000 0.219 136 A C 1.938 179.583 177.584 0.102 0.000 1.169 136 A CA 1.579 53.707 52.037 0.151 0.000 0.635 136 A CB -0.265 18.830 19.000 0.157 0.000 0.810 136 A HN 0.276 nan 8.150 nan 0.000 0.446 137 E N -1.340 118.897 120.200 0.063 0.000 2.482 137 E HA -0.055 4.284 4.350 -0.019 0.000 0.196 137 E C 0.775 177.338 176.600 -0.061 0.000 1.047 137 E CA 0.615 56.994 56.400 -0.035 0.000 0.869 137 E CB -0.231 29.386 29.700 -0.138 0.000 0.836 137 E HN 0.852 nan 8.360 nan 0.000 0.520 138 Y N -0.055 120.275 120.300 0.049 0.000 2.497 138 Y HA 0.240 4.772 4.550 -0.031 0.000 0.265 138 Y C 2.208 178.278 175.900 0.283 0.000 1.111 138 Y CA 0.276 58.508 58.100 0.221 0.000 1.288 138 Y CB -0.128 38.506 38.460 0.290 0.000 1.082 138 Y HN 0.005 nan 8.280 nan 0.000 0.536 139 A N 0.720 123.710 122.820 0.284 0.000 1.892 139 A HA -0.259 4.049 4.320 -0.019 0.000 0.218 139 A C 1.886 179.521 177.584 0.086 0.000 1.188 139 A CA 2.143 54.298 52.037 0.196 0.000 0.631 139 A CB -0.547 18.503 19.000 0.082 0.000 0.822 139 A HN 0.521 nan 8.150 nan 0.000 0.447 140 E N -1.153 119.005 120.200 -0.069 0.000 2.516 140 E HA -0.085 4.253 4.350 -0.019 0.000 0.199 140 E C 0.558 176.941 176.600 -0.362 0.000 1.069 140 E CA 0.526 56.782 56.400 -0.240 0.000 0.876 140 E CB -0.091 29.398 29.700 -0.352 0.000 0.843 140 E HN 0.752 nan 8.360 nan 0.000 0.530 141 H N -1.213 117.886 119.070 0.048 0.000 2.784 141 H HA 0.307 4.859 4.556 -0.007 0.000 0.273 141 H C 1.536 176.892 175.328 0.046 0.000 1.112 141 H CA 0.327 56.391 56.048 0.027 0.000 1.162 141 H CB 0.689 30.448 29.762 -0.006 0.000 1.586 141 H HN 0.120 nan 8.280 nan 0.000 0.548 142 A N 0.772 123.683 122.820 0.152 0.000 2.125 142 A HA -0.081 4.228 4.320 -0.019 0.000 0.219 142 A C 2.080 179.665 177.584 0.002 0.000 1.156 142 A CA 0.970 53.046 52.037 0.064 0.000 0.671 142 A CB -0.330 18.783 19.000 0.189 0.000 0.794 142 A HN 0.229 nan 8.150 nan 0.000 0.459 143 M N -0.477 119.140 119.600 0.029 0.000 2.382 143 M HA 0.113 4.582 4.480 -0.019 0.000 0.247 143 M C -0.306 176.017 176.300 0.039 0.000 1.104 143 M CA 0.057 55.372 55.300 0.025 0.000 1.030 143 M CB 0.264 32.879 32.600 0.026 0.000 1.424 143 M HN 0.274 nan 8.290 nan 0.000 0.486 144 E N 1.604 121.832 120.200 0.046 0.000 2.376 144 E HA 0.068 4.407 4.350 -0.019 0.000 0.266 144 E C -0.442 176.181 176.600 0.037 0.000 1.009 144 E CA 0.263 56.693 56.400 0.050 0.000 0.902 144 E CB 0.830 30.572 29.700 0.070 0.000 0.972 144 E HN 0.095 nan 8.360 nan 0.000 0.439 145 D N 1.188 121.616 120.400 0.047 0.000 4.591 145 D HA 0.325 4.953 4.640 -0.019 0.000 0.282 145 D C -0.804 175.508 176.300 0.020 0.000 1.735 145 D CA -0.409 53.618 54.000 0.045 0.000 1.015 145 D CB 0.905 41.754 40.800 0.082 0.000 1.533 145 D HN 0.255 nan 8.370 nan 0.000 0.666 146 R N -0.972 119.548 120.500 0.032 0.000 2.930 146 R HA 0.741 5.069 4.340 -0.019 0.000 0.257 146 R C -0.898 175.338 176.300 -0.106 0.000 1.107 146 R CA -0.813 55.212 56.100 -0.124 0.000 0.999 146 R CB 1.795 31.886 30.300 -0.348 0.000 1.209 146 R HN 0.419 nan 8.270 nan 0.000 0.486 147 T N -1.564 112.813 114.554 -0.295 0.000 2.863 147 T HA 0.609 4.948 4.350 -0.019 0.000 0.285 147 T C -0.625 173.854 174.700 -0.368 0.000 1.009 147 T CA -0.626 61.409 62.100 -0.107 0.000 0.989 147 T CB 0.802 69.654 68.868 -0.025 0.000 1.004 147 T HN 0.385 nan 8.240 nan 0.000 0.455 148 F N 2.041 122.093 119.950 0.171 0.000 2.622 148 F HA 0.389 4.909 4.527 -0.011 0.000 0.338 148 F C -2.608 173.321 175.800 0.214 0.000 1.334 148 F CA -2.165 55.914 58.000 0.132 0.000 1.179 148 F CB 1.151 40.184 39.000 0.055 0.000 1.471 148 F HN 0.366 nan 8.300 nan 0.000 0.576 149 P HA 0.154 nan 4.420 nan 0.000 0.271 149 P C -0.510 176.956 177.300 0.277 0.000 1.218 149 P CA -0.158 63.110 63.100 0.280 0.000 0.780 149 P CB 1.420 33.219 31.700 0.164 0.000 0.901 150 V N 3.783 123.892 119.914 0.325 0.000 2.284 150 V HA 0.171 4.279 4.120 -0.019 0.000 0.274 150 V C 0.191 176.424 176.094 0.231 0.000 1.023 150 V CA -0.225 62.242 62.300 0.278 0.000 0.808 150 V CB 0.178 32.217 31.823 0.360 0.000 1.035 150 V HN 0.718 nan 8.190 nan 0.000 0.445 151 D N 3.450 123.944 120.400 0.156 0.000 3.417 151 D HA -0.247 4.382 4.640 -0.019 0.000 0.163 151 D C 0.919 177.284 176.300 0.108 0.000 1.070 151 D CA 1.266 55.336 54.000 0.117 0.000 1.047 151 D CB -0.129 40.739 40.800 0.113 0.000 0.514 151 D HN 0.544 nan 8.370 nan 0.000 0.532 152 R N 1.010 121.562 120.500 0.087 0.000 2.546 152 R HA 0.178 4.507 4.340 -0.019 0.000 0.320 152 R C 0.301 176.620 176.300 0.032 0.000 1.021 152 R CA 0.101 56.233 56.100 0.052 0.000 1.088 152 R CB 0.351 30.668 30.300 0.029 0.000 1.278 152 R HN 0.383 nan 8.270 nan 0.000 0.557 153 D N -0.763 119.686 120.400 0.082 0.000 2.431 153 D HA 0.042 4.671 4.640 -0.019 0.000 0.227 153 D C 0.023 176.216 176.300 -0.178 0.000 1.030 153 D CA 0.800 54.803 54.000 0.004 0.000 0.897 153 D CB 0.482 41.389 40.800 0.179 0.000 1.058 153 D HN 0.016 nan 8.370 nan 0.000 0.500 154 W N 0.417 121.754 121.300 0.061 0.000 3.107 154 W HA 0.516 5.164 4.660 -0.021 0.000 0.331 154 W C -1.239 175.316 176.519 0.059 0.000 1.204 154 W CA -0.839 56.519 57.345 0.022 0.000 1.184 154 W CB 1.426 30.916 29.460 0.050 0.000 1.421 154 W HN -0.323 nan 8.180 nan 0.000 0.544 155 L N 2.867 124.242 121.223 0.253 0.000 2.372 155 L HA 0.587 4.916 4.340 -0.019 0.000 0.274 155 L C -1.966 175.028 176.870 0.206 0.000 0.988 155 L CA -1.036 53.954 54.840 0.250 0.000 0.833 155 L CB 0.491 42.657 42.059 0.178 0.000 1.236 155 L HN 0.369 nan 8.230 nan 0.000 0.410 156 Y N 5.334 125.825 120.300 0.318 0.000 2.393 156 Y HA 0.659 5.197 4.550 -0.020 0.000 0.341 156 Y C -0.665 175.456 175.900 0.368 0.000 0.988 156 Y CA -0.383 57.875 58.100 0.264 0.000 1.078 156 Y CB 1.736 40.310 38.460 0.190 0.000 1.203 156 Y HN 0.606 nan 8.280 nan 0.000 0.453 157 Y N -0.760 119.729 120.300 0.316 0.000 2.562 157 Y HA 0.840 5.375 4.550 -0.026 0.000 0.345 157 Y C -0.964 175.066 175.900 0.216 0.000 1.045 157 Y CA -1.399 56.843 58.100 0.237 0.000 1.028 157 Y CB 1.475 40.010 38.460 0.125 0.000 1.297 157 Y HN 0.533 nan 8.280 nan 0.000 0.463 158 T N 0.782 115.532 114.554 0.327 0.000 2.887 158 T HA 0.796 5.134 4.350 -0.019 0.000 0.288 158 T C -0.663 174.159 174.700 0.204 0.000 1.021 158 T CA -0.328 61.882 62.100 0.183 0.000 1.000 158 T CB 1.326 70.323 68.868 0.215 0.000 1.034 158 T HN 1.527 nan 8.240 nan 0.000 0.467 159 V N -0.128 119.862 119.914 0.127 0.000 3.167 159 V HA 0.841 4.949 4.120 -0.019 0.000 0.310 159 V C -1.010 175.120 176.094 0.060 0.000 1.207 159 V CA -1.613 60.757 62.300 0.117 0.000 1.059 159 V CB 1.923 33.834 31.823 0.148 0.000 1.079 159 V HN 1.068 nan 8.190 nan 0.000 0.446 160 R N 0.379 120.904 120.500 0.042 0.000 2.686 160 R HA 0.863 5.192 4.340 -0.019 0.000 0.286 160 R C -1.084 175.229 176.300 0.021 0.000 0.969 160 R CA -0.600 55.509 56.100 0.015 0.000 0.898 160 R CB 2.262 32.552 30.300 -0.017 0.000 1.183 160 R HN 1.041 nan 8.270 nan 0.000 0.456 161 V N -0.286 119.644 119.914 0.027 0.000 2.914 161 V HA 0.644 4.752 4.120 -0.019 0.000 0.314 161 V C -2.702 173.442 176.094 0.083 0.000 1.084 161 V CA -3.201 59.127 62.300 0.047 0.000 0.963 161 V CB 2.053 33.906 31.823 0.051 0.000 1.025 161 V HN 0.540 nan 8.190 nan 0.000 0.432 162 P HA 0.205 nan 4.420 nan 0.000 0.262 162 P C 0.551 178.026 177.300 0.292 0.000 1.182 162 P CA 0.708 63.957 63.100 0.249 0.000 0.761 162 P CB 1.021 32.891 31.700 0.284 0.000 0.795 163 A N 3.473 126.397 122.820 0.173 0.000 2.016 163 A HA 0.435 4.744 4.320 -0.019 0.000 0.217 163 A C 1.052 178.575 177.584 -0.101 0.000 1.162 163 A CA 1.511 53.563 52.037 0.024 0.000 0.662 163 A CB -0.872 18.057 19.000 -0.118 0.000 0.812 163 A HN 0.710 nan 8.150 nan 0.000 0.450 164 G N -2.511 106.160 108.800 -0.216 0.000 2.361 164 G HA2 0.288 4.237 3.960 -0.019 0.000 0.331 164 G HA3 0.288 4.237 3.960 -0.019 0.000 0.331 164 G C -3.485 171.121 174.900 -0.489 0.000 1.324 164 G CA -0.673 43.896 45.100 -0.885 0.000 0.984 164 G HN -0.017 nan 8.290 nan 0.000 0.586 165 P HA 0.311 nan 4.420 nan 0.000 0.263 165 P C -0.085 177.172 177.300 -0.072 0.000 1.175 165 P CA -0.037 62.962 63.100 -0.167 0.000 0.761 165 P CB 0.805 32.418 31.700 -0.145 0.000 0.794 166 V N 3.869 123.797 119.914 0.023 0.000 2.417 166 V HA 0.567 4.676 4.120 -0.019 0.000 0.291 166 V C 0.821 176.955 176.094 0.067 0.000 1.024 166 V CA -0.500 61.857 62.300 0.095 0.000 0.861 166 V CB 1.705 33.676 31.823 0.245 0.000 0.985 166 V HN 0.666 nan 8.190 nan 0.000 0.436 167 G N 5.028 113.866 108.800 0.062 0.000 2.329 167 G HA2 0.660 4.609 3.960 -0.019 0.000 0.309 167 G HA3 0.660 4.609 3.960 -0.019 0.000 0.309 167 G C -0.629 174.314 174.900 0.071 0.000 1.110 167 G CA -0.371 44.748 45.100 0.031 0.000 0.923 167 G HN 0.640 nan 8.290 nan 0.000 0.430 168 I N 3.189 123.797 120.570 0.063 0.000 2.330 168 I HA 0.341 4.500 4.170 -0.019 0.000 0.289 168 I C -0.330 175.825 176.117 0.064 0.000 1.001 168 I CA -0.499 60.854 61.300 0.088 0.000 1.193 168 I CB 1.673 39.747 38.000 0.124 0.000 1.345 168 I HN 0.224 nan 8.210 nan 0.000 0.461 169 I N 6.230 126.833 120.570 0.055 0.000 2.382 169 I HA 0.333 4.492 4.170 -0.019 0.000 0.286 169 I C 0.185 176.327 176.117 0.042 0.000 1.002 169 I CA -0.308 61.015 61.300 0.039 0.000 1.135 169 I CB 1.804 39.815 38.000 0.019 0.000 1.288 169 I HN 0.562 nan 8.210 nan 0.000 0.448 170 T N 3.803 118.389 114.554 0.053 0.000 2.942 170 T HA 0.660 4.998 4.350 -0.019 0.000 0.289 170 T C -2.690 172.024 174.700 0.024 0.000 1.044 170 T CA -2.103 60.028 62.100 0.052 0.000 1.023 170 T CB 2.173 71.098 68.868 0.096 0.000 1.123 170 T HN 0.243 nan 8.240 nan 0.000 0.512 171 P HA 0.202 nan 4.420 nan 0.000 0.279 171 P C 0.745 178.041 177.300 -0.007 0.000 1.276 171 P CA -0.801 62.220 63.100 -0.131 0.000 0.801 171 P CB 0.956 32.485 31.700 -0.286 0.000 1.127 172 W N 1.386 122.769 121.300 0.138 0.000 2.863 172 W HA -0.018 4.632 4.660 -0.017 0.000 0.258 172 W C 1.122 177.779 176.519 0.231 0.000 1.298 172 W CA 0.348 57.813 57.345 0.200 0.000 1.451 172 W CB -1.531 28.102 29.460 0.287 0.000 1.107 172 W HN 0.261 nan 8.180 nan 0.000 0.641 173 N N 3.142 121.914 118.700 0.119 0.000 2.142 173 N HA -0.099 4.629 4.740 -0.019 0.000 0.186 173 N C 0.698 176.451 175.510 0.404 0.000 1.023 173 N CA 1.748 55.002 53.050 0.340 0.000 0.852 173 N CB -0.808 37.756 38.487 0.128 0.000 0.998 173 N HN 0.068 nan 8.380 nan 0.000 0.424 174 A N 0.477 123.475 122.820 0.295 0.000 3.216 174 A HA 0.515 4.823 4.320 -0.019 0.000 0.321 174 A C -2.011 175.693 177.584 0.200 0.000 1.042 174 A CA -1.198 51.017 52.037 0.297 0.000 0.838 174 A CB 1.129 20.296 19.000 0.278 0.000 1.136 174 A HN -0.010 nan 8.150 nan 0.000 0.483 175 P HA -0.232 nan 4.420 nan 0.000 0.216 175 P C 1.694 179.100 177.300 0.177 0.000 1.167 175 P CA 1.022 64.236 63.100 0.190 0.000 0.914 175 P CB 0.277 32.097 31.700 0.201 0.000 0.793 176 L N -1.571 119.757 121.223 0.174 0.000 2.005 176 L HA -0.103 4.226 4.340 -0.019 0.000 0.207 176 L C 2.533 179.505 176.870 0.171 0.000 1.072 176 L CA 1.884 56.827 54.840 0.172 0.000 0.744 176 L CB -1.246 40.907 42.059 0.158 0.000 0.895 176 L HN -0.114 nan 8.230 nan 0.000 0.433 177 M N -1.402 118.285 119.600 0.145 0.000 2.086 177 M HA -0.234 4.234 4.480 -0.019 0.000 0.261 177 M C 2.038 178.406 176.300 0.113 0.000 1.067 177 M CA 1.937 57.300 55.300 0.105 0.000 1.116 177 M CB -0.128 32.494 32.600 0.036 0.000 1.348 177 M HN 0.314 nan 8.290 nan 0.000 0.407 178 L N -0.422 120.866 121.223 0.108 0.000 2.217 178 L HA -0.104 4.224 4.340 -0.019 0.000 0.211 178 L C 2.662 179.659 176.870 0.211 0.000 1.107 178 L CA 1.115 56.038 54.840 0.138 0.000 0.783 178 L CB -0.694 41.416 42.059 0.086 0.000 0.919 178 L HN 0.476 nan 8.230 nan 0.000 0.442 179 S N -1.020 114.794 115.700 0.190 0.000 2.362 179 S HA -0.151 4.308 4.470 -0.019 0.000 0.221 179 S C 2.095 176.807 174.600 0.186 0.000 1.032 179 S CA 1.105 59.423 58.200 0.196 0.000 0.973 179 S CB -0.903 62.422 63.200 0.207 0.000 0.849 179 S HN 0.503 nan 8.310 nan 0.000 0.465 180 T N -2.012 112.654 114.554 0.187 0.000 2.881 180 T HA -0.115 4.224 4.350 -0.019 0.000 0.270 180 T C 1.542 176.233 174.700 -0.014 0.000 1.068 180 T CA 0.801 62.951 62.100 0.083 0.000 1.131 180 T CB -1.040 67.951 68.868 0.204 0.000 0.871 180 T HN 0.670 nan 8.240 nan 0.000 0.479 181 W N 2.143 123.403 121.300 -0.068 0.000 2.364 181 W HA -0.132 4.516 4.660 -0.020 0.000 0.281 181 W C 1.738 178.216 176.519 -0.067 0.000 1.219 181 W CA 0.526 57.842 57.345 -0.047 0.000 1.220 181 W CB 0.055 29.503 29.460 -0.019 0.000 1.127 181 W HN 0.187 nan 8.180 nan 0.000 0.556 182 R N -0.420 120.045 120.500 -0.058 0.000 2.167 182 R HA 0.080 4.409 4.340 -0.019 0.000 0.201 182 R C 2.047 178.229 176.300 -0.198 0.000 1.024 182 R CA 0.610 56.634 56.100 -0.127 0.000 1.053 182 R CB -0.935 29.412 30.300 0.080 0.000 0.987 182 R HN 0.310 nan 8.270 nan 0.000 0.493 183 I N 1.365 121.869 120.570 -0.110 0.000 2.179 183 I HA -0.221 3.938 4.170 -0.019 0.000 0.242 183 I C 2.593 178.541 176.117 -0.282 0.000 1.088 183 I CA 1.447 62.708 61.300 -0.065 0.000 1.357 183 I CB -0.550 37.529 38.000 0.132 0.000 1.051 183 I HN 0.041 nan 8.210 nan 0.000 0.409 184 A N 1.877 124.334 122.820 -0.604 0.000 1.859 184 A HA -0.160 4.149 4.320 -0.019 0.000 0.217 184 A C 0.277 177.409 177.584 -0.753 0.000 1.198 184 A CA 2.246 53.830 52.037 -0.755 0.000 0.629 184 A CB -2.156 16.319 19.000 -0.876 0.000 0.830 184 A HN 0.305 nan 8.150 nan 0.000 0.446 185 P HA -0.142 nan 4.420 nan 0.000 0.216 185 P C 1.650 178.132 177.300 -1.362 0.000 1.153 185 P CA 2.036 64.074 63.100 -1.770 0.000 0.848 185 P CB -0.238 30.316 31.700 -1.911 0.000 0.787 186 A N 0.475 122.667 122.820 -1.047 0.000 1.892 186 A HA -0.171 4.137 4.320 -0.019 0.000 0.218 186 A C 2.496 179.998 177.584 -0.138 0.000 1.188 186 A CA 1.801 53.522 52.037 -0.526 0.000 0.631 186 A CB -1.658 17.253 19.000 -0.149 0.000 0.822 186 A HN 0.147 nan 8.150 nan 0.000 0.447 187 L N -1.163 120.010 121.223 -0.084 0.000 2.109 187 L HA -0.100 4.228 4.340 -0.019 0.000 0.207 187 L C 3.082 180.074 176.870 0.203 0.000 1.086 187 L CA 0.833 55.813 54.840 0.234 0.000 0.760 187 L CB -0.587 41.613 42.059 0.235 0.000 0.910 187 L HN 0.434 nan 8.230 nan 0.000 0.437 188 A N 0.195 122.926 122.820 -0.148 0.000 1.940 188 A HA -0.176 4.133 4.320 -0.019 0.000 0.219 188 A C 1.907 179.442 177.584 -0.082 0.000 1.176 188 A CA 1.424 53.342 52.037 -0.199 0.000 0.631 188 A CB -0.813 17.894 19.000 -0.488 0.000 0.814 188 A HN 0.444 nan 8.150 nan 0.000 0.446 189 F N -0.734 119.222 119.950 0.010 0.000 2.731 189 F HA 0.332 4.852 4.527 -0.012 0.000 0.304 189 F C 1.736 177.575 175.800 0.065 0.000 1.133 189 F CA 0.244 58.262 58.000 0.030 0.000 1.380 189 F CB 0.165 39.178 39.000 0.023 0.000 1.079 189 F HN 0.399 nan 8.300 nan 0.000 0.550 190 G N 0.587 109.514 108.800 0.213 0.000 2.132 190 G HA2 -0.250 3.698 3.960 -0.019 0.000 0.234 190 G HA3 -0.250 3.698 3.960 -0.019 0.000 0.234 190 G C -0.256 174.914 174.900 0.450 0.000 0.989 190 G CA -0.510 44.655 45.100 0.109 0.000 0.676 190 G HN 0.314 nan 8.290 nan 0.000 0.522 191 N N 0.630 119.673 118.700 0.571 0.000 2.472 191 N HA 0.640 5.369 4.740 -0.019 0.000 0.289 191 N C 0.593 176.385 175.510 0.469 0.000 1.156 191 N CA 0.402 53.810 53.050 0.597 0.000 0.940 191 N CB 1.451 40.166 38.487 0.378 0.000 1.200 191 N HN 0.454 nan 8.380 nan 0.000 0.511 192 T N -2.372 112.390 114.554 0.347 0.000 2.881 192 T HA 0.685 5.024 4.350 -0.019 0.000 0.278 192 T C 0.118 174.841 174.700 0.038 0.000 0.982 192 T CA -0.588 61.554 62.100 0.071 0.000 0.989 192 T CB 0.923 69.836 68.868 0.075 0.000 1.058 192 T HN 0.126 nan 8.240 nan 0.000 0.529 193 V N 0.300 120.196 119.914 -0.030 0.000 2.925 193 V HA 0.634 4.742 4.120 -0.019 0.000 0.311 193 V C -0.895 175.085 176.094 -0.190 0.000 1.104 193 V CA -0.870 61.409 62.300 -0.035 0.000 0.954 193 V CB 2.368 34.251 31.823 0.099 0.000 1.022 193 V HN 0.893 nan 8.190 nan 0.000 0.427 194 V N 4.552 124.364 119.914 -0.169 0.000 2.447 194 V HA 0.437 4.545 4.120 -0.019 0.000 0.292 194 V C -0.721 175.270 176.094 -0.171 0.000 1.021 194 V CA -0.412 61.748 62.300 -0.234 0.000 0.850 194 V CB 1.572 33.291 31.823 -0.174 0.000 1.005 194 V HN 0.669 nan 8.190 nan 0.000 0.426 195 L N 5.304 126.380 121.223 -0.244 0.000 2.289 195 L HA 0.683 5.011 4.340 -0.019 0.000 0.285 195 L C -0.168 176.688 176.870 -0.024 0.000 1.049 195 L CA 0.272 55.071 54.840 -0.068 0.000 0.804 195 L CB 1.068 43.143 42.059 0.027 0.000 1.195 195 L HN 0.431 nan 8.230 nan 0.000 0.428 196 K N 7.152 127.564 120.400 0.021 0.000 2.579 196 K HA 0.471 4.780 4.320 -0.019 0.000 0.225 196 K C -2.816 173.819 176.600 0.059 0.000 0.992 196 K CA -2.031 54.274 56.287 0.030 0.000 1.018 196 K CB 1.286 33.788 32.500 0.005 0.000 1.249 196 K HN 0.417 nan 8.250 nan 0.000 0.489 197 P HA 0.149 nan 4.420 nan 0.000 0.277 197 P C -0.415 176.944 177.300 0.099 0.000 1.240 197 P CA -0.490 62.677 63.100 0.112 0.000 0.798 197 P CB 0.826 32.612 31.700 0.145 0.000 0.979 198 A N 2.704 125.595 122.820 0.118 0.000 2.540 198 A HA 0.001 4.310 4.320 -0.019 0.000 0.239 198 A C 1.639 179.312 177.584 0.148 0.000 1.061 198 A CA -0.118 51.995 52.037 0.127 0.000 0.758 198 A CB -0.208 18.932 19.000 0.233 0.000 0.991 198 A HN 0.675 nan 8.150 nan 0.000 0.502 199 E N 1.884 122.119 120.200 0.059 0.000 2.268 199 E HA -0.186 4.152 4.350 -0.019 0.000 0.195 199 E C 0.594 177.410 176.600 0.359 0.000 0.995 199 E CA 0.883 57.342 56.400 0.099 0.000 0.836 199 E CB -0.202 29.347 29.700 -0.253 0.000 0.763 199 E HN 0.854 nan 8.360 nan 0.000 0.491 200 W N 2.419 123.814 121.300 0.158 0.000 2.825 200 W HA 0.082 4.731 4.660 -0.019 0.000 0.243 200 W C 0.654 177.224 176.519 0.085 0.000 1.293 200 W CA 0.864 58.266 57.345 0.095 0.000 1.403 200 W CB -0.231 29.173 29.460 -0.093 0.000 1.134 200 W HN 0.097 nan 8.180 nan 0.000 0.666 201 S N -1.622 114.260 115.700 0.302 0.000 2.680 201 S HA 0.177 4.636 4.470 -0.019 0.000 0.153 201 S C -1.552 173.093 174.600 0.074 0.000 1.224 201 S CA -0.752 57.548 58.200 0.168 0.000 1.197 201 S CB 1.104 64.471 63.200 0.280 0.000 1.634 201 S HN -0.132 nan 8.310 nan 0.000 0.422 202 P HA 0.044 nan 4.420 nan 0.000 0.224 202 P C 1.211 178.462 177.300 -0.081 0.000 1.157 202 P CA 0.380 63.416 63.100 -0.107 0.000 0.799 202 P CB -0.207 31.387 31.700 -0.175 0.000 0.809 203 F N 1.226 121.220 119.950 0.073 0.000 2.063 203 F HA -0.213 4.303 4.527 -0.019 0.000 0.298 203 F C 2.543 178.377 175.800 0.057 0.000 1.109 203 F CA 1.756 59.778 58.000 0.037 0.000 1.212 203 F CB -2.035 36.974 39.000 0.014 0.000 0.973 203 F HN -0.089 nan 8.300 nan 0.000 0.480 204 T N 0.060 114.773 114.554 0.264 0.000 2.737 204 T HA -0.276 4.062 4.350 -0.019 0.000 0.269 204 T C 2.133 176.934 174.700 0.168 0.000 1.040 204 T CA 1.282 63.494 62.100 0.186 0.000 1.142 204 T CB -0.651 68.322 68.868 0.175 0.000 0.861 204 T HN 0.386 nan 8.240 nan 0.000 0.456 205 A N 1.148 124.077 122.820 0.183 0.000 1.877 205 A HA -0.131 4.177 4.320 -0.019 0.000 0.216 205 A C 2.588 180.308 177.584 0.227 0.000 1.186 205 A CA 2.090 54.251 52.037 0.206 0.000 0.620 205 A CB -1.247 17.879 19.000 0.209 0.000 0.822 205 A HN 0.457 nan 8.150 nan 0.000 0.443 206 T N -0.502 114.184 114.554 0.221 0.000 2.788 206 T HA -0.119 4.219 4.350 -0.019 0.000 0.268 206 T C 2.042 176.857 174.700 0.191 0.000 1.044 206 T CA 1.827 64.085 62.100 0.263 0.000 1.139 206 T CB -0.151 68.837 68.868 0.200 0.000 0.867 206 T HN 0.501 nan 8.240 nan 0.000 0.454 207 K N 1.272 121.736 120.400 0.106 0.000 2.057 207 K HA 0.025 4.334 4.320 -0.019 0.000 0.206 207 K C 2.000 178.600 176.600 -0.001 0.000 1.050 207 K CA 0.894 57.192 56.287 0.018 0.000 0.935 207 K CB -0.831 31.676 32.500 0.011 0.000 0.715 207 K HN 0.221 nan 8.250 nan 0.000 0.439 208 L N 0.488 121.732 121.223 0.035 0.000 2.083 208 L HA -0.021 4.308 4.340 -0.019 0.000 0.209 208 L C 2.058 178.847 176.870 -0.135 0.000 1.083 208 L CA 2.198 57.014 54.840 -0.039 0.000 0.752 208 L CB -1.059 41.011 42.059 0.018 0.000 0.899 208 L HN 0.227 nan 8.230 nan 0.000 0.433 209 A N -0.788 122.033 122.820 0.003 0.000 1.902 209 A HA -0.215 4.094 4.320 -0.019 0.000 0.217 209 A C 2.138 179.610 177.584 -0.187 0.000 1.181 209 A CA 1.731 53.705 52.037 -0.104 0.000 0.623 209 A CB -0.603 18.464 19.000 0.112 0.000 0.818 209 A HN 0.625 nan 8.150 nan 0.000 0.443 210 E N -0.272 120.005 120.200 0.127 0.000 2.077 210 E HA -0.167 4.172 4.350 -0.019 0.000 0.193 210 E C 1.875 178.422 176.600 -0.088 0.000 0.989 210 E CA 1.275 57.743 56.400 0.114 0.000 0.800 210 E CB -0.318 29.367 29.700 -0.024 0.000 0.746 210 E HN 0.713 nan 8.360 nan 0.000 0.452 211 I N 0.579 121.054 120.570 -0.158 0.000 2.252 211 I HA -0.258 3.901 4.170 -0.019 0.000 0.245 211 I C 2.140 178.142 176.117 -0.191 0.000 1.102 211 I CA 0.704 61.904 61.300 -0.167 0.000 1.385 211 I CB -0.101 37.804 38.000 -0.159 0.000 1.064 211 I HN 0.095 nan 8.210 nan 0.000 0.414 212 L N 0.782 121.821 121.223 -0.306 0.000 2.141 212 L HA -0.187 4.142 4.340 -0.019 0.000 0.209 212 L C 2.429 179.158 176.870 -0.235 0.000 1.094 212 L CA 1.673 56.306 54.840 -0.344 0.000 0.763 212 L CB -0.761 40.960 42.059 -0.562 0.000 0.908 212 L HN 0.165 nan 8.230 nan 0.000 0.437 213 K N -0.249 119.995 120.400 -0.260 0.000 2.097 213 K HA -0.218 4.091 4.320 -0.019 0.000 0.205 213 K C 2.071 178.662 176.600 -0.015 0.000 1.050 213 K CA 1.343 57.552 56.287 -0.129 0.000 0.938 213 K CB 0.026 32.450 32.500 -0.126 0.000 0.718 213 K HN 0.362 nan 8.250 nan 0.000 0.442 214 E N -0.110 120.075 120.200 -0.024 0.000 2.150 214 E HA -0.129 4.209 4.350 -0.019 0.000 0.193 214 E C 1.407 178.028 176.600 0.035 0.000 0.985 214 E CA 0.855 57.269 56.400 0.024 0.000 0.814 214 E CB -0.037 29.684 29.700 0.035 0.000 0.752 214 E HN 0.422 nan 8.360 nan 0.000 0.466 215 A N 0.846 123.673 122.820 0.012 0.000 2.235 215 A HA -0.071 4.238 4.320 -0.019 0.000 0.208 215 A C 0.597 178.281 177.584 0.166 0.000 1.172 215 A CA 0.933 53.008 52.037 0.064 0.000 0.786 215 A CB -0.136 18.880 19.000 0.027 0.000 0.804 215 A HN 0.464 nan 8.150 nan 0.000 0.479 216 D N -1.492 118.978 120.400 0.117 0.000 2.699 216 D HA -0.138 4.491 4.640 -0.019 0.000 0.239 216 D C -0.356 176.071 176.300 0.211 0.000 1.136 216 D CA 0.402 54.498 54.000 0.161 0.000 0.668 216 D CB -1.843 39.062 40.800 0.174 0.000 1.060 216 D HN 0.462 nan 8.370 nan 0.000 0.429 217 L N -0.115 121.116 121.223 0.012 0.000 2.461 217 L HA 0.296 4.625 4.340 -0.019 0.000 0.272 217 L C -1.286 175.503 176.870 -0.136 0.000 1.197 217 L CA -1.402 53.269 54.840 -0.282 0.000 0.836 217 L CB 0.176 42.003 42.059 -0.386 0.000 1.105 217 L HN 0.066 nan 8.230 nan 0.000 0.477 218 P HA 0.059 nan 4.420 nan 0.000 0.267 218 P C -2.443 174.828 177.300 -0.048 0.000 1.200 218 P CA -0.750 62.335 63.100 -0.025 0.000 0.772 218 P CB -0.073 31.654 31.700 0.044 0.000 0.855 219 P HA 0.028 nan 4.420 nan 0.000 0.264 219 P C 1.034 178.306 177.300 -0.047 0.000 1.183 219 P CA 1.330 64.422 63.100 -0.014 0.000 0.763 219 P CB 0.086 31.774 31.700 -0.019 0.000 0.807 220 G N 1.368 110.129 108.800 -0.064 0.000 2.253 220 G HA2 -0.317 3.632 3.960 -0.019 0.000 0.251 220 G HA3 -0.317 3.632 3.960 -0.019 0.000 0.251 220 G C 1.057 175.895 174.900 -0.103 0.000 0.998 220 G CA 0.260 45.310 45.100 -0.083 0.000 0.621 220 G HN 0.409 nan 8.290 nan 0.000 0.524 221 V N -0.437 119.378 119.914 -0.165 0.000 2.343 221 V HA 0.237 4.345 4.120 -0.019 0.000 0.247 221 V C 1.136 177.113 176.094 -0.195 0.000 1.051 221 V CA 2.171 64.259 62.300 -0.354 0.000 1.036 221 V CB -0.234 31.119 31.823 -0.783 0.000 0.654 221 V HN 0.542 nan 8.190 nan 0.000 0.451 222 F N 1.159 120.987 119.950 -0.204 0.000 2.507 222 F HA 0.530 5.045 4.527 -0.020 0.000 0.328 222 F C -0.315 175.517 175.800 0.054 0.000 1.136 222 F CA -0.854 57.086 58.000 -0.101 0.000 0.930 222 F CB 0.959 39.878 39.000 -0.136 0.000 1.166 222 F HN -0.005 nan 8.300 nan 0.000 0.436 223 N N 5.751 124.047 118.700 -0.674 0.000 2.292 223 N HA 0.612 5.341 4.740 -0.019 0.000 0.303 223 N C -2.064 173.048 175.510 -0.663 0.000 1.140 223 N CA -0.662 52.122 53.050 -0.442 0.000 0.788 223 N CB 2.838 41.156 38.487 -0.281 0.000 1.361 223 N HN 0.627 nan 8.380 nan 0.000 0.489 224 L N 0.614 121.680 121.223 -0.261 0.000 2.431 224 L HA 0.611 4.940 4.340 -0.019 0.000 0.266 224 L C -1.687 175.201 176.870 0.030 0.000 0.978 224 L CA -0.617 54.157 54.840 -0.110 0.000 0.822 224 L CB 1.929 44.049 42.059 0.102 0.000 1.310 224 L HN 0.262 nan 8.230 nan 0.000 0.409 225 V N 4.830 124.760 119.914 0.028 0.000 2.447 225 V HA 0.473 4.581 4.120 -0.019 0.000 0.292 225 V C -0.450 175.744 176.094 0.168 0.000 1.021 225 V CA -0.627 61.690 62.300 0.028 0.000 0.850 225 V CB 1.426 33.148 31.823 -0.167 0.000 1.005 225 V HN 0.764 nan 8.190 nan 0.000 0.426 226 Q N 2.331 122.396 119.800 0.441 0.000 2.306 226 Q HA 0.765 5.093 4.340 -0.019 0.000 0.241 226 Q C 0.490 176.648 176.000 0.263 0.000 0.948 226 Q CA 0.289 56.285 55.803 0.321 0.000 0.886 226 Q CB 2.062 30.966 28.738 0.277 0.000 1.227 226 Q HN 1.081 nan 8.270 nan 0.000 0.457 227 G N 0.414 109.249 108.800 0.059 0.000 2.356 227 G HA2 0.174 4.123 3.960 -0.019 0.000 0.300 227 G HA3 0.174 4.123 3.960 -0.019 0.000 0.300 227 G C -1.482 173.107 174.900 -0.519 0.000 1.331 227 G CA -1.093 43.815 45.100 -0.319 0.000 0.905 227 G HN 0.332 nan 8.290 nan 0.000 0.587 228 F N 0.746 120.512 119.950 -0.307 0.000 2.410 228 F HA 0.455 4.971 4.527 -0.019 0.000 0.334 228 F C 1.984 177.686 175.800 -0.163 0.000 1.134 228 F CA 0.600 58.431 58.000 -0.283 0.000 1.227 228 F CB 1.254 40.092 39.000 -0.271 0.000 1.194 228 F HN 0.672 nan 8.300 nan 0.000 0.571 229 G N 0.722 109.556 108.800 0.057 0.000 2.446 229 G HA2 -0.227 3.721 3.960 -0.019 0.000 0.217 229 G HA3 -0.227 3.721 3.960 -0.019 0.000 0.217 229 G C 1.162 176.067 174.900 0.010 0.000 1.168 229 G CA 0.615 45.717 45.100 0.003 0.000 0.771 229 G HN 0.751 nan 8.290 nan 0.000 0.551 230 E N 0.221 120.427 120.200 0.010 0.000 2.418 230 E HA 0.002 4.341 4.350 -0.019 0.000 0.197 230 E C 1.963 178.575 176.600 0.020 0.000 1.026 230 E CA 0.566 56.965 56.400 -0.001 0.000 0.862 230 E CB 0.142 29.824 29.700 -0.031 0.000 0.799 230 E HN 0.640 nan 8.360 nan 0.000 0.518 231 E N 0.461 120.693 120.200 0.054 0.000 2.225 231 E HA 0.137 4.476 4.350 -0.019 0.000 0.202 231 E C 2.017 178.632 176.600 0.025 0.000 0.987 231 E CA 0.409 56.841 56.400 0.054 0.000 1.010 231 E CB -0.166 29.599 29.700 0.109 0.000 1.464 231 E HN 0.097 nan 8.360 nan 0.000 0.508 232 A N 1.476 124.303 122.820 0.012 0.000 1.902 232 A HA -0.076 4.232 4.320 -0.019 0.000 0.217 232 A C 2.295 179.872 177.584 -0.011 0.000 1.181 232 A CA 1.940 53.968 52.037 -0.015 0.000 0.623 232 A CB -1.357 17.623 19.000 -0.033 0.000 0.818 232 A HN 0.361 nan 8.150 nan 0.000 0.443 233 G N -0.311 108.486 108.800 -0.005 0.000 2.480 233 G HA2 -0.058 3.890 3.960 -0.019 0.000 0.216 233 G HA3 -0.058 3.890 3.960 -0.019 0.000 0.216 233 G C 1.807 176.708 174.900 0.002 0.000 1.200 233 G CA 1.744 46.842 45.100 -0.004 0.000 0.782 233 G HN 0.856 nan 8.290 nan 0.000 0.554 234 A N 1.047 123.870 122.820 0.005 0.000 1.940 234 A HA 0.223 4.532 4.320 -0.019 0.000 0.219 234 A C 2.813 180.406 177.584 0.015 0.000 1.176 234 A CA 2.384 54.426 52.037 0.008 0.000 0.631 234 A CB -0.781 18.222 19.000 0.006 0.000 0.814 234 A HN 0.895 nan 8.150 nan 0.000 0.446 235 A N -0.588 122.241 122.820 0.014 0.000 1.933 235 A HA -0.032 4.276 4.320 -0.019 0.000 0.218 235 A C 2.114 179.722 177.584 0.040 0.000 1.175 235 A CA 1.741 53.791 52.037 0.023 0.000 0.628 235 A CB -0.549 18.461 19.000 0.017 0.000 0.814 235 A HN 0.686 nan 8.150 nan 0.000 0.444 236 L N -0.078 121.155 121.223 0.018 0.000 2.056 236 L HA -0.072 4.256 4.340 -0.019 0.000 0.207 236 L C 2.348 179.234 176.870 0.026 0.000 1.078 236 L CA 1.822 56.667 54.840 0.009 0.000 0.749 236 L CB -0.559 41.489 42.059 -0.019 0.000 0.901 236 L HN 0.143 nan 8.230 nan 0.000 0.433 237 V N 0.112 120.040 119.914 0.024 0.000 2.407 237 V HA -0.239 3.870 4.120 -0.019 0.000 0.248 237 V C 2.679 178.801 176.094 0.045 0.000 1.055 237 V CA 1.579 63.898 62.300 0.031 0.000 1.049 237 V CB -1.306 30.533 31.823 0.027 0.000 0.662 237 V HN 0.591 nan 8.190 nan 0.000 0.455 238 A N -2.087 120.760 122.820 0.045 0.000 2.123 238 A HA -0.049 4.260 4.320 -0.019 0.000 0.214 238 A C 1.311 178.872 177.584 -0.038 0.000 1.152 238 A CA 0.182 52.253 52.037 0.057 0.000 0.728 238 A CB -0.545 18.483 19.000 0.046 0.000 0.814 238 A HN 0.581 nan 8.150 nan 0.000 0.464 239 H N 1.364 120.359 119.070 -0.125 0.000 2.929 239 H HA 0.080 4.625 4.556 -0.019 0.000 0.317 239 H C -1.503 173.594 175.328 -0.385 0.000 1.031 239 H CA -1.206 54.717 56.048 -0.210 0.000 1.466 239 H CB 1.237 30.912 29.762 -0.145 0.000 1.482 239 H HN 0.161 nan 8.280 nan 0.000 0.561 240 P HA -0.114 nan 4.420 nan 0.000 0.222 240 P C 1.192 178.380 177.300 -0.185 0.000 1.147 240 P CA 0.876 63.610 63.100 -0.611 0.000 0.790 240 P CB 0.378 31.765 31.700 -0.521 0.000 0.780 241 L N -0.883 120.400 121.223 0.099 0.000 2.592 241 L HA 0.121 4.449 4.340 -0.019 0.000 0.227 241 L C 0.581 177.412 176.870 -0.065 0.000 1.127 241 L CA 0.067 54.880 54.840 -0.045 0.000 0.884 241 L CB 0.201 42.197 42.059 -0.105 0.000 1.065 241 L HN -0.257 nan 8.230 nan 0.000 0.457 242 V N 1.611 121.490 119.914 -0.059 0.000 2.235 242 V HA 0.176 4.285 4.120 -0.019 0.000 0.266 242 V C -1.216 174.840 176.094 -0.063 0.000 1.055 242 V CA -0.874 61.380 62.300 -0.077 0.000 0.844 242 V CB 1.015 32.793 31.823 -0.075 0.000 1.097 242 V HN 0.007 nan 8.190 nan 0.000 0.453 243 P HA -0.084 nan 4.420 nan 0.000 0.218 243 P C 0.371 177.635 177.300 -0.060 0.000 1.149 243 P CA 1.098 64.155 63.100 -0.072 0.000 0.817 243 P CB 0.778 32.413 31.700 -0.107 0.000 0.785 244 L N -0.127 121.056 121.223 -0.066 0.000 2.331 244 L HA 0.511 4.840 4.340 -0.019 0.000 0.275 244 L C 0.128 177.075 176.870 0.128 0.000 1.022 244 L CA -0.980 53.848 54.840 -0.020 0.000 0.812 244 L CB 1.829 43.768 42.059 -0.200 0.000 1.257 244 L HN -0.172 nan 8.230 nan 0.000 0.435 245 L N 1.799 123.183 121.223 0.268 0.000 2.470 245 L HA 0.452 4.780 4.340 -0.019 0.000 0.268 245 L C -0.294 176.667 176.870 0.151 0.000 0.964 245 L CA -0.473 54.477 54.840 0.184 0.000 0.839 245 L CB 2.519 44.635 42.059 0.096 0.000 1.276 245 L HN 0.642 nan 8.230 nan 0.000 0.403 246 T N 0.802 115.407 114.554 0.086 0.000 2.824 246 T HA 0.734 5.073 4.350 -0.019 0.000 0.280 246 T C -0.839 173.855 174.700 -0.010 0.000 0.995 246 T CA -0.674 61.398 62.100 -0.047 0.000 1.009 246 T CB 2.044 70.912 68.868 -0.000 0.000 0.955 246 T HN 0.316 nan 8.240 nan 0.000 0.452 247 L N 2.500 123.698 121.223 -0.041 0.000 2.385 247 L HA 0.718 5.047 4.340 -0.019 0.000 0.273 247 L C -0.758 176.105 176.870 -0.011 0.000 0.990 247 L CA -0.181 54.649 54.840 -0.017 0.000 0.821 247 L CB 2.387 44.431 42.059 -0.024 0.000 1.279 247 L HN 0.900 nan 8.230 nan 0.000 0.412 248 T N 4.477 119.031 114.554 0.000 0.000 2.892 248 T HA 0.854 5.193 4.350 -0.019 0.000 0.311 248 T C -0.046 174.617 174.700 -0.062 0.000 1.033 248 T CA -0.053 62.046 62.100 -0.002 0.000 0.991 248 T CB 1.013 69.910 68.868 0.049 0.000 0.981 248 T HN 1.022 nan 8.240 nan 0.000 0.457 249 G N 2.130 110.874 108.800 -0.094 0.000 2.435 249 G HA2 0.427 4.376 3.960 -0.019 0.000 0.296 249 G HA3 0.427 4.376 3.960 -0.019 0.000 0.296 249 G C -1.588 173.222 174.900 -0.150 0.000 1.240 249 G CA -0.859 44.148 45.100 -0.155 0.000 0.872 249 G HN 0.514 nan 8.290 nan 0.000 0.480 250 E N 0.036 120.153 120.200 -0.137 0.000 2.390 250 E HA 0.321 4.660 4.350 -0.019 0.000 0.261 250 E C 0.914 177.504 176.600 -0.017 0.000 1.076 250 E CA 0.108 56.458 56.400 -0.083 0.000 0.905 250 E CB 1.130 30.799 29.700 -0.052 0.000 0.984 250 E HN 0.339 nan 8.360 nan 0.000 0.427 251 T N 1.588 116.170 114.554 0.047 0.000 2.759 251 T HA -0.199 4.140 4.350 -0.019 0.000 0.269 251 T C 1.651 176.362 174.700 0.017 0.000 1.042 251 T CA 1.599 63.730 62.100 0.052 0.000 1.140 251 T CB -0.080 68.851 68.868 0.105 0.000 0.864 251 T HN 0.461 nan 8.240 nan 0.000 0.455 252 E N 1.013 121.228 120.200 0.025 0.000 2.110 252 E HA -0.105 4.234 4.350 -0.019 0.000 0.193 252 E C 2.237 178.836 176.600 -0.003 0.000 0.988 252 E CA 1.462 57.869 56.400 0.012 0.000 0.804 252 E CB -0.639 29.076 29.700 0.025 0.000 0.745 252 E HN 0.403 nan 8.360 nan 0.000 0.458 253 T N -0.675 113.874 114.554 -0.009 0.000 2.821 253 T HA -0.073 4.265 4.350 -0.019 0.000 0.267 253 T C 1.717 176.406 174.700 -0.018 0.000 1.046 253 T CA 1.156 63.245 62.100 -0.019 0.000 1.139 253 T CB -0.649 68.199 68.868 -0.033 0.000 0.871 253 T HN 0.403 nan 8.240 nan 0.000 0.454 254 G N 1.779 110.569 108.800 -0.017 0.000 2.418 254 G HA2 -0.209 3.740 3.960 -0.019 0.000 0.217 254 G HA3 -0.209 3.740 3.960 -0.019 0.000 0.217 254 G C 1.603 176.494 174.900 -0.015 0.000 1.158 254 G CA 0.669 45.758 45.100 -0.018 0.000 0.771 254 G HN 0.437 nan 8.290 nan 0.000 0.545 255 K N -0.081 120.311 120.400 -0.014 0.000 2.025 255 K HA 0.065 4.373 4.320 -0.019 0.000 0.207 255 K C 2.438 179.031 176.600 -0.012 0.000 1.049 255 K CA 0.945 57.224 56.287 -0.015 0.000 0.933 255 K CB -0.244 32.247 32.500 -0.016 0.000 0.714 255 K HN 0.311 nan 8.250 nan 0.000 0.438 256 I N 0.818 121.381 120.570 -0.011 0.000 2.226 256 I HA -0.279 3.879 4.170 -0.019 0.000 0.245 256 I C 2.234 178.347 176.117 -0.006 0.000 1.100 256 I CA 1.106 62.400 61.300 -0.010 0.000 1.374 256 I CB -0.292 37.701 38.000 -0.012 0.000 1.057 256 I HN -0.053 nan 8.210 nan 0.000 0.413 257 V N 0.375 120.286 119.914 -0.006 0.000 2.358 257 V HA -0.321 3.788 4.120 -0.019 0.000 0.246 257 V C 2.405 178.502 176.094 0.005 0.000 1.047 257 V CA 1.982 64.282 62.300 0.000 0.000 1.035 257 V CB -0.467 31.355 31.823 -0.002 0.000 0.658 257 V HN 0.458 nan 8.190 nan 0.000 0.452 258 M N -0.276 119.324 119.600 -0.001 0.000 2.117 258 M HA -0.216 4.253 4.480 -0.019 0.000 0.262 258 M C 2.424 178.724 176.300 0.001 0.000 1.065 258 M CA 1.895 57.196 55.300 0.001 0.000 1.114 258 M CB -0.213 32.384 32.600 -0.006 0.000 1.361 258 M HN 0.167 nan 8.290 nan 0.000 0.408 259 R N 0.091 120.588 120.500 -0.004 0.000 2.091 259 R HA -0.207 4.122 4.340 -0.019 0.000 0.238 259 R C 1.941 178.239 176.300 -0.003 0.000 1.136 259 R CA 2.265 58.361 56.100 -0.007 0.000 0.959 259 R CB -0.519 29.775 30.300 -0.010 0.000 0.856 259 R HN 0.614 nan 8.270 nan 0.000 0.437 260 N N -0.716 117.987 118.700 0.004 0.000 2.216 260 N HA -0.120 4.608 4.740 -0.019 0.000 0.183 260 N C 1.550 177.081 175.510 0.034 0.000 1.017 260 N CA 0.823 53.882 53.050 0.015 0.000 0.861 260 N CB -0.035 38.462 38.487 0.017 0.000 0.986 260 N HN 0.294 nan 8.380 nan 0.000 0.428 261 A N 0.648 123.488 122.820 0.034 0.000 2.067 261 A HA 0.086 4.395 4.320 -0.019 0.000 0.219 261 A C 2.237 179.846 177.584 0.042 0.000 1.158 261 A CA 1.221 53.290 52.037 0.053 0.000 0.661 261 A CB -0.637 18.389 19.000 0.042 0.000 0.801 261 A HN 0.464 nan 8.150 nan 0.000 0.452 262 A N 0.547 123.374 122.820 0.010 0.000 1.978 262 A HA -0.226 4.083 4.320 -0.019 0.000 0.220 262 A C 1.666 179.220 177.584 -0.049 0.000 1.170 262 A CA 1.822 53.851 52.037 -0.014 0.000 0.636 262 A CB -0.545 18.442 19.000 -0.023 0.000 0.810 262 A HN 0.491 nan 8.150 nan 0.000 0.448 263 D N -0.738 119.618 120.400 -0.074 0.000 2.190 263 D HA -0.147 4.482 4.640 -0.019 0.000 0.200 263 D C 0.590 176.628 176.300 -0.436 0.000 0.992 263 D CA 1.552 55.413 54.000 -0.232 0.000 0.854 263 D CB -0.300 40.355 40.800 -0.241 0.000 0.936 263 D HN 0.758 nan 8.370 nan 0.000 0.462 264 H N -0.975 118.081 119.070 -0.024 0.000 2.567 264 H HA 0.377 4.922 4.556 -0.019 0.000 0.267 264 H C 0.167 175.482 175.328 -0.022 0.000 1.148 264 H CA -0.326 55.706 56.048 -0.026 0.000 1.031 264 H CB 0.060 29.805 29.762 -0.028 0.000 1.691 264 H HN -0.140 nan 8.280 nan 0.000 0.588 265 L N 1.162 122.406 121.223 0.035 0.000 3.854 265 L HA -0.326 4.003 4.340 -0.019 0.000 0.460 265 L C -0.179 176.712 176.870 0.035 0.000 1.228 265 L CA 0.690 55.543 54.840 0.022 0.000 0.760 265 L CB -1.167 40.895 42.059 0.004 0.000 1.597 265 L HN 0.387 nan 8.230 nan 0.000 0.852 266 K N 0.602 121.034 120.400 0.052 0.000 2.258 266 K HA 0.340 4.648 4.320 -0.019 0.000 0.264 266 K C 0.574 177.200 176.600 0.044 0.000 1.007 266 K CA -0.646 55.667 56.287 0.044 0.000 0.941 266 K CB 0.773 33.308 32.500 0.057 0.000 0.966 266 K HN 0.174 nan 8.250 nan 0.000 0.480 267 R N 2.215 122.740 120.500 0.042 0.000 2.254 267 R HA 0.213 4.542 4.340 -0.019 0.000 0.318 267 R C -1.141 175.315 176.300 0.259 0.000 1.031 267 R CA -0.578 55.580 56.100 0.096 0.000 0.905 267 R CB 0.434 30.718 30.300 -0.026 0.000 1.050 267 R HN 0.356 nan 8.270 nan 0.000 0.456 268 L N 2.736 124.095 121.223 0.226 0.000 2.346 268 L HA 0.385 4.714 4.340 -0.019 0.000 0.276 268 L C -0.842 175.995 176.870 -0.055 0.000 1.006 268 L CA 0.167 55.084 54.840 0.128 0.000 0.817 268 L CB 2.205 44.286 42.059 0.037 0.000 1.272 268 L HN 0.573 nan 8.230 nan 0.000 0.421 269 S N 6.142 121.601 115.700 -0.402 0.000 2.269 269 S HA 0.569 5.027 4.470 -0.019 0.000 0.194 269 S C -2.752 171.646 174.600 -0.336 0.000 1.547 269 S CA -1.186 56.614 58.200 -0.666 0.000 1.186 269 S CB 0.268 62.488 63.200 -1.633 0.000 1.069 269 S HN 0.515 nan 8.310 nan 0.000 0.473 270 P HA 0.387 nan 4.420 nan 0.000 0.292 270 P C -1.133 176.121 177.300 -0.077 0.000 1.287 270 P CA -0.398 62.642 63.100 -0.101 0.000 0.800 270 P CB 1.057 32.716 31.700 -0.069 0.000 0.945 271 E N 3.160 123.338 120.200 -0.037 0.000 2.149 271 E HA 0.328 4.667 4.350 -0.019 0.000 0.255 271 E C -0.014 176.574 176.600 -0.021 0.000 0.888 271 E CA -0.469 55.922 56.400 -0.014 0.000 0.742 271 E CB 0.995 30.752 29.700 0.096 0.000 1.164 271 E HN 0.396 nan 8.360 nan 0.000 0.422 272 L N 0.557 121.763 121.223 -0.028 0.000 2.935 272 L HA 0.578 4.906 4.340 -0.019 0.000 0.214 272 L C 1.251 178.105 176.870 -0.028 0.000 1.574 272 L CA -1.067 53.762 54.840 -0.019 0.000 1.628 272 L CB -0.041 42.029 42.059 0.019 0.000 2.455 272 L HN 0.442 nan 8.230 nan 0.000 0.578 273 G N -1.499 107.311 108.800 0.017 0.000 2.683 273 G HA2 0.484 4.433 3.960 -0.019 0.000 0.260 273 G HA3 0.484 4.433 3.960 -0.019 0.000 0.260 273 G C -0.475 174.276 174.900 -0.249 0.000 1.238 273 G CA 0.286 45.311 45.100 -0.125 0.000 0.934 273 G HN 0.801 nan 8.290 nan 0.000 0.534 274 G N -1.634 106.767 108.800 -0.666 0.000 2.646 274 G HA2 0.499 4.448 3.960 -0.019 0.000 0.291 274 G HA3 0.499 4.448 3.960 -0.019 0.000 0.291 274 G C -1.170 173.352 174.900 -0.630 0.000 1.445 274 G CA -0.601 44.163 45.100 -0.560 0.000 0.814 274 G HN 0.604 nan 8.290 nan 0.000 0.495 275 K N 0.587 120.822 120.400 -0.275 0.000 3.394 275 K HA 0.392 4.701 4.320 -0.019 0.000 0.175 275 K C 0.039 176.662 176.600 0.038 0.000 1.047 275 K CA -0.347 55.882 56.287 -0.098 0.000 0.814 275 K CB 0.157 32.675 32.500 0.031 0.000 0.803 275 K HN 0.434 nan 8.250 nan 0.000 0.522 276 S N 3.471 119.205 115.700 0.057 0.000 2.544 276 S HA 0.150 4.608 4.470 -0.019 0.000 0.290 276 S C -2.277 172.431 174.600 0.180 0.000 1.276 276 S CA -0.475 57.808 58.200 0.139 0.000 1.075 276 S CB 0.291 63.623 63.200 0.221 0.000 0.849 276 S HN 0.382 nan 8.310 nan 0.000 0.494 277 P HA 0.530 nan 4.420 nan 0.000 0.290 277 P C -1.615 175.871 177.300 0.310 0.000 1.283 277 P CA -0.967 62.250 63.100 0.195 0.000 0.869 277 P CB 1.414 33.196 31.700 0.136 0.000 1.100 278 A N 3.135 126.126 122.820 0.287 0.000 2.304 278 A HA 0.593 4.901 4.320 -0.019 0.000 0.314 278 A C -0.923 176.848 177.584 0.312 0.000 1.187 278 A CA -0.578 51.695 52.037 0.394 0.000 0.810 278 A CB 0.150 19.339 19.000 0.316 0.000 1.183 278 A HN 0.375 nan 8.150 nan 0.000 0.487 279 L N 3.041 124.468 121.223 0.340 0.000 2.265 279 L HA 0.486 4.814 4.340 -0.019 0.000 0.289 279 L C -0.311 176.739 176.870 0.300 0.000 1.033 279 L CA -0.142 54.832 54.840 0.223 0.000 0.814 279 L CB 1.561 43.694 42.059 0.124 0.000 1.203 279 L HN 0.403 nan 8.230 nan 0.000 0.423 280 V N 4.305 124.286 119.914 0.112 0.000 2.357 280 V HA 0.453 4.562 4.120 -0.019 0.000 0.284 280 V C -0.209 175.806 176.094 -0.131 0.000 1.018 280 V CA -0.529 61.759 62.300 -0.020 0.000 0.841 280 V CB 1.024 32.561 31.823 -0.477 0.000 0.991 280 V HN 0.369 nan 8.190 nan 0.000 0.437 281 F N 2.028 122.057 119.950 0.131 0.000 2.432 281 F HA 0.562 5.077 4.527 -0.019 0.000 0.329 281 F C 1.475 177.278 175.800 0.006 0.000 1.076 281 F CA -0.193 57.890 58.000 0.138 0.000 1.018 281 F CB 1.763 40.866 39.000 0.173 0.000 1.201 281 F HN 0.531 nan 8.300 nan 0.000 0.489 282 A N 0.905 123.828 122.820 0.171 0.000 2.076 282 A HA -0.199 4.109 4.320 -0.019 0.000 0.220 282 A C 1.730 179.371 177.584 0.096 0.000 1.160 282 A CA 1.968 54.051 52.037 0.076 0.000 0.653 282 A CB -0.797 18.244 19.000 0.068 0.000 0.801 282 A HN 0.798 nan 8.150 nan 0.000 0.455 283 D N -0.545 119.942 120.400 0.145 0.000 2.339 283 D HA 0.352 4.980 4.640 -0.019 0.000 0.217 283 D C 0.699 177.059 176.300 0.100 0.000 1.050 283 D CA 0.573 54.634 54.000 0.102 0.000 0.856 283 D CB -0.380 40.468 40.800 0.081 0.000 0.922 283 D HN 0.356 nan 8.370 nan 0.000 0.518 284 A N 0.527 123.424 122.820 0.129 0.000 2.296 284 A HA 0.206 4.515 4.320 -0.019 0.000 0.264 284 A C 0.219 177.868 177.584 0.107 0.000 1.097 284 A CA -0.416 51.704 52.037 0.138 0.000 0.811 284 A CB 0.277 19.405 19.000 0.213 0.000 1.072 284 A HN 0.107 nan 8.150 nan 0.000 0.495 285 D N 0.984 121.460 120.400 0.126 0.000 2.383 285 D HA 0.127 4.756 4.640 -0.019 0.000 0.245 285 D C 0.921 177.286 176.300 0.109 0.000 1.263 285 D CA 0.079 54.142 54.000 0.106 0.000 0.936 285 D CB 0.062 40.929 40.800 0.112 0.000 1.053 285 D HN 0.439 nan 8.370 nan 0.000 0.507 286 L N 2.680 123.959 121.223 0.094 0.000 2.275 286 L HA -0.117 4.211 4.340 -0.019 0.000 0.215 286 L C 2.050 179.020 176.870 0.166 0.000 1.119 286 L CA 0.602 55.522 54.840 0.133 0.000 0.790 286 L CB -0.079 42.070 42.059 0.150 0.000 0.919 286 L HN 0.306 nan 8.230 nan 0.000 0.443 287 E N 0.053 120.311 120.200 0.097 0.000 2.072 287 E HA -0.159 4.180 4.350 -0.019 0.000 0.190 287 E C 2.151 178.780 176.600 0.047 0.000 0.982 287 E CA 0.753 57.188 56.400 0.059 0.000 0.803 287 E CB -0.144 29.578 29.700 0.037 0.000 0.755 287 E HN 0.370 nan 8.360 nan 0.000 0.453 288 R N 0.613 121.154 120.500 0.067 0.000 2.075 288 R HA -0.031 4.298 4.340 -0.019 0.000 0.232 288 R C 2.168 178.492 176.300 0.039 0.000 1.126 288 R CA 1.185 57.329 56.100 0.074 0.000 0.963 288 R CB -0.117 30.264 30.300 0.134 0.000 0.858 288 R HN 0.119 nan 8.270 nan 0.000 0.435 289 A N 1.353 124.174 122.820 0.001 0.000 1.908 289 A HA -0.196 4.113 4.320 -0.019 0.000 0.218 289 A C 2.043 179.544 177.584 -0.138 0.000 1.181 289 A CA 1.352 53.187 52.037 -0.337 0.000 0.627 289 A CB -0.640 18.180 19.000 -0.300 0.000 0.818 289 A HN 0.384 nan 8.150 nan 0.000 0.445 290 L N 0.070 121.346 121.223 0.090 0.000 2.017 290 L HA -0.175 4.153 4.340 -0.019 0.000 0.208 290 L C 1.691 178.504 176.870 -0.096 0.000 1.073 290 L CA 2.626 57.423 54.840 -0.071 0.000 0.745 290 L CB -0.704 41.259 42.059 -0.160 0.000 0.894 290 L HN 0.335 nan 8.230 nan 0.000 0.432 291 D N -0.164 120.199 120.400 -0.062 0.000 2.117 291 D HA -0.150 4.479 4.640 -0.019 0.000 0.197 291 D C 2.191 178.469 176.300 -0.037 0.000 0.987 291 D CA 1.555 55.523 54.000 -0.053 0.000 0.829 291 D CB -0.244 40.517 40.800 -0.064 0.000 0.961 291 D HN 0.510 nan 8.370 nan 0.000 0.460 292 A N 0.710 123.500 122.820 -0.050 0.000 1.858 292 A HA -0.145 4.164 4.320 -0.019 0.000 0.216 292 A C 2.492 180.078 177.584 0.004 0.000 1.190 292 A CA 2.305 54.355 52.037 0.022 0.000 0.617 292 A CB -0.923 18.171 19.000 0.156 0.000 0.827 292 A HN 0.226 nan 8.150 nan 0.000 0.443 293 V N -2.503 117.331 119.914 -0.133 0.000 2.427 293 V HA -0.128 3.981 4.120 -0.019 0.000 0.248 293 V C 2.165 178.180 176.094 -0.131 0.000 1.051 293 V CA 1.948 64.168 62.300 -0.133 0.000 1.048 293 V CB -1.219 30.542 31.823 -0.103 0.000 0.666 293 V HN 0.185 nan 8.190 nan 0.000 0.456 294 V N 0.275 120.154 119.914 -0.059 0.000 2.295 294 V HA -0.204 3.905 4.120 -0.019 0.000 0.246 294 V C 2.363 178.486 176.094 0.048 0.000 1.049 294 V CA 2.705 65.023 62.300 0.030 0.000 1.024 294 V CB -0.892 30.981 31.823 0.084 0.000 0.648 294 V HN 0.647 nan 8.190 nan 0.000 0.447 295 F N 0.989 120.895 119.950 -0.075 0.000 2.113 295 F HA -0.207 4.308 4.527 -0.020 0.000 0.297 295 F C 2.458 178.194 175.800 -0.107 0.000 1.103 295 F CA 2.106 60.065 58.000 -0.068 0.000 1.248 295 F CB -0.331 38.602 39.000 -0.113 0.000 0.999 295 F HN 0.102 nan 8.300 nan 0.000 0.475 296 Q N 0.268 120.028 119.800 -0.065 0.000 2.291 296 Q HA -0.141 4.188 4.340 -0.019 0.000 0.206 296 Q C 1.704 177.479 176.000 -0.376 0.000 0.976 296 Q CA 1.708 57.362 55.803 -0.248 0.000 0.875 296 Q CB -0.438 28.120 28.738 -0.300 0.000 0.927 296 Q HN 0.636 nan 8.270 nan 0.000 0.450 297 I N -1.963 118.334 120.570 -0.454 0.000 3.445 297 I HA 0.120 4.278 4.170 -0.019 0.000 0.288 297 I C 0.847 176.638 176.117 -0.542 0.000 1.198 297 I CA 0.666 61.631 61.300 -0.558 0.000 1.417 297 I CB 0.155 37.682 38.000 -0.788 0.000 1.205 297 I HN 0.118 nan 8.210 nan 0.000 0.448 298 F N 0.753 120.597 119.950 -0.177 0.000 2.698 298 F HA 0.215 4.731 4.527 -0.018 0.000 0.295 298 F C 1.641 177.329 175.800 -0.188 0.000 1.124 298 F CA 0.070 57.980 58.000 -0.150 0.000 1.426 298 F CB -0.386 38.547 39.000 -0.112 0.000 1.120 298 F HN -0.019 nan 8.300 nan 0.000 0.583 299 S N -0.265 115.308 115.700 -0.211 0.000 2.589 299 S HA 0.050 4.509 4.470 -0.019 0.000 0.265 299 S C 0.237 174.805 174.600 -0.053 0.000 1.342 299 S CA -0.522 57.524 58.200 -0.258 0.000 1.005 299 S CB 0.422 63.128 63.200 -0.824 0.000 0.909 299 S HN 0.336 nan 8.310 nan 0.000 0.555 300 F N 1.182 121.030 119.950 -0.170 0.000 3.093 300 F HA -0.266 4.251 4.527 -0.017 0.000 0.287 300 F C 0.409 176.151 175.800 -0.097 0.000 0.882 300 F CA 1.108 59.038 58.000 -0.116 0.000 1.063 300 F CB -2.104 36.807 39.000 -0.147 0.000 1.097 300 F HN 0.863 nan 8.300 nan 0.000 0.604 301 N N -1.096 117.577 118.700 -0.045 0.000 2.714 301 N HA -0.219 4.510 4.740 -0.019 0.000 0.250 301 N C 1.137 176.651 175.510 0.007 0.000 1.117 301 N CA 2.082 55.117 53.050 -0.025 0.000 0.719 301 N CB -1.621 36.822 38.487 -0.074 0.000 1.081 301 N HN 1.463 nan 8.380 nan 0.000 0.557 302 G N -0.627 108.174 108.800 0.002 0.000 2.175 302 G HA2 -0.357 3.592 3.960 -0.019 0.000 0.265 302 G HA3 -0.357 3.592 3.960 -0.019 0.000 0.265 302 G C 0.013 174.784 174.900 -0.213 0.000 0.979 302 G CA 0.722 45.790 45.100 -0.054 0.000 0.663 302 G HN 0.619 nan 8.290 nan 0.000 0.533 303 E N 0.160 120.213 120.200 -0.245 0.000 2.464 303 E HA 0.319 4.658 4.350 -0.019 0.000 0.260 303 E C 0.529 176.795 176.600 -0.556 0.000 1.318 303 E CA -0.345 55.580 56.400 -0.791 0.000 1.571 303 E CB 0.523 30.028 29.700 -0.325 0.000 1.525 303 E HN 0.354 nan 8.360 nan 0.000 0.449 304 R N 0.848 121.125 120.500 -0.373 0.000 2.513 304 R HA 0.158 4.487 4.340 -0.019 0.000 0.301 304 R C 1.135 177.486 176.300 0.085 0.000 0.968 304 R CA -0.368 55.645 56.100 -0.145 0.000 0.872 304 R CB 0.891 31.058 30.300 -0.222 0.000 1.177 304 R HN 0.494 nan 8.270 nan 0.000 0.444 305 C N 0.775 120.202 119.300 0.212 0.000 2.411 305 C HA -0.073 4.375 4.460 -0.019 0.000 0.279 305 C C 1.982 177.031 174.990 0.098 0.000 1.288 305 C CA 1.131 60.267 59.018 0.195 0.000 1.764 305 C CB -1.241 26.554 27.740 0.092 0.000 1.974 305 C HN 0.847 nan 8.230 nan 0.000 0.498 306 T N -0.810 113.794 114.554 0.083 0.000 3.169 306 T HA 0.479 4.818 4.350 -0.019 0.000 0.250 306 T C 0.689 175.473 174.700 0.140 0.000 1.111 306 T CA 0.450 62.633 62.100 0.137 0.000 1.010 306 T CB -0.527 68.450 68.868 0.182 0.000 0.984 306 T HN 0.891 nan 8.240 nan 0.000 0.537 307 A N 2.213 125.053 122.820 0.033 0.000 2.531 307 A HA 0.441 4.749 4.320 -0.019 0.000 0.236 307 A C 0.917 178.497 177.584 -0.007 0.000 1.062 307 A CA -0.230 51.777 52.037 -0.051 0.000 0.760 307 A CB -0.057 18.882 19.000 -0.101 0.000 0.995 307 A HN 0.672 nan 8.150 nan 0.000 0.501 308 S N 2.142 117.785 115.700 -0.095 0.000 3.483 308 S HA 0.248 4.707 4.470 -0.019 0.000 0.274 308 S C 0.961 175.523 174.600 -0.064 0.000 1.289 308 S CA -0.050 58.136 58.200 -0.025 0.000 0.938 308 S CB 0.034 63.152 63.200 -0.137 0.000 1.453 308 S HN 1.091 nan 8.310 nan 0.000 0.494 309 S N 1.979 117.662 115.700 -0.028 0.000 2.515 309 S HA 0.060 4.518 4.470 -0.019 0.000 0.231 309 S C 0.660 175.260 174.600 0.000 0.000 0.987 309 S CA -0.049 58.127 58.200 -0.039 0.000 0.936 309 S CB -0.165 63.017 63.200 -0.030 0.000 0.766 309 S HN 0.689 nan 8.310 nan 0.000 0.528 310 R N 0.541 121.063 120.500 0.037 0.000 2.480 310 R HA 0.548 4.877 4.340 -0.019 0.000 0.306 310 R C -1.751 174.603 176.300 0.090 0.000 0.958 310 R CA -0.756 55.385 56.100 0.068 0.000 0.861 310 R CB 1.652 32.002 30.300 0.083 0.000 1.171 310 R HN 0.190 nan 8.270 nan 0.000 0.445 311 L N 5.133 126.414 121.223 0.097 0.000 2.295 311 L HA 0.408 4.737 4.340 -0.019 0.000 0.281 311 L C -1.343 175.626 176.870 0.164 0.000 1.018 311 L CA -0.285 54.624 54.840 0.115 0.000 0.841 311 L CB 1.073 43.179 42.059 0.078 0.000 1.218 311 L HN 0.546 nan 8.230 nan 0.000 0.424 312 L N 6.240 127.582 121.223 0.198 0.000 2.257 312 L HA 0.592 4.920 4.340 -0.019 0.000 0.290 312 L C -0.706 176.341 176.870 0.294 0.000 1.044 312 L CA -0.623 54.400 54.840 0.305 0.000 0.810 312 L CB 1.489 43.726 42.059 0.298 0.000 1.193 312 L HN 0.340 nan 8.230 nan 0.000 0.425 313 V N 2.591 122.575 119.914 0.116 0.000 2.540 313 V HA 0.223 4.332 4.120 -0.019 0.000 0.302 313 V C 0.075 175.677 176.094 -0.820 0.000 1.035 313 V CA -0.894 61.262 62.300 -0.241 0.000 0.873 313 V CB 1.952 33.685 31.823 -0.150 0.000 0.992 313 V HN 0.711 nan 8.190 nan 0.000 0.428 314 E N 2.568 121.993 120.200 -1.291 0.000 2.465 314 E HA -0.018 4.321 4.350 -0.019 0.000 0.260 314 E C 0.981 177.281 176.600 -0.500 0.000 0.980 314 E CA 0.239 55.842 56.400 -1.328 0.000 0.927 314 E CB 0.661 29.977 29.700 -0.640 0.000 0.934 314 E HN 0.724 nan 8.360 nan 0.000 0.459 315 E N 3.510 123.482 120.200 -0.378 0.000 2.095 315 E HA -0.328 4.011 4.350 -0.019 0.000 0.212 315 E C 1.591 178.168 176.600 -0.039 0.000 1.044 315 E CA 2.568 58.882 56.400 -0.144 0.000 0.857 315 E CB -0.020 29.610 29.700 -0.117 0.000 0.764 315 E HN 0.629 nan 8.360 nan 0.000 0.462 316 K N 0.569 120.943 120.400 -0.043 0.000 2.520 316 K HA -0.141 4.167 4.320 -0.019 0.000 0.197 316 K C 1.640 178.250 176.600 0.016 0.000 1.043 316 K CA 1.633 57.919 56.287 -0.001 0.000 0.944 316 K CB -0.358 32.146 32.500 0.006 0.000 0.770 316 K HN 0.434 nan 8.250 nan 0.000 0.480 317 I N -5.325 115.249 120.570 0.007 0.000 4.338 317 I HA 0.239 4.397 4.170 -0.019 0.000 0.329 317 I C 1.412 177.570 176.117 0.068 0.000 1.378 317 I CA -0.752 60.564 61.300 0.026 0.000 1.170 317 I CB -0.073 37.914 38.000 -0.022 0.000 1.206 317 I HN -0.170 nan 8.210 nan 0.000 0.432 318 F N 3.203 123.114 119.950 -0.064 0.000 2.043 318 F HA -0.228 4.288 4.527 -0.019 0.000 0.297 318 F C 2.545 178.363 175.800 0.030 0.000 1.118 318 F CA 2.220 60.201 58.000 -0.030 0.000 1.202 318 F CB 0.086 39.043 39.000 -0.072 0.000 0.965 318 F HN 0.026 nan 8.300 nan 0.000 0.482 319 E N 0.108 120.457 120.200 0.248 0.000 2.038 319 E HA -0.286 4.053 4.350 -0.019 0.000 0.195 319 E C 1.912 178.530 176.600 0.029 0.000 1.000 319 E CA 1.882 58.367 56.400 0.142 0.000 0.803 319 E CB -0.863 28.917 29.700 0.133 0.000 0.750 319 E HN 0.572 nan 8.360 nan 0.000 0.448 320 D N -0.596 119.829 120.400 0.042 0.000 2.097 320 D HA -0.138 4.491 4.640 -0.019 0.000 0.197 320 D C 1.857 178.159 176.300 0.004 0.000 0.984 320 D CA 0.733 54.747 54.000 0.023 0.000 0.826 320 D CB -0.160 40.669 40.800 0.048 0.000 0.973 320 D HN 0.050 nan 8.370 nan 0.000 0.460 321 F N 0.377 120.249 119.950 -0.129 0.000 2.084 321 F HA -0.115 4.401 4.527 -0.019 0.000 0.296 321 F C 2.102 177.775 175.800 -0.211 0.000 1.111 321 F CA 1.037 58.941 58.000 -0.161 0.000 1.224 321 F CB -0.353 38.541 39.000 -0.175 0.000 0.991 321 F HN -0.115 nan 8.300 nan 0.000 0.471 322 V N 0.190 119.970 119.914 -0.222 0.000 2.594 322 V HA -0.207 3.901 4.120 -0.019 0.000 0.253 322 V C 2.653 178.593 176.094 -0.258 0.000 1.069 322 V CA 1.691 63.787 62.300 -0.341 0.000 1.082 322 V CB -1.621 29.847 31.823 -0.591 0.000 0.680 322 V HN 0.551 nan 8.190 nan 0.000 0.469 323 G N -0.091 108.593 108.800 -0.194 0.000 2.402 323 G HA2 -0.204 3.744 3.960 -0.019 0.000 0.216 323 G HA3 -0.204 3.744 3.960 -0.019 0.000 0.216 323 G C 1.674 176.472 174.900 -0.170 0.000 1.162 323 G CA 0.601 45.619 45.100 -0.136 0.000 0.777 323 G HN 0.473 nan 8.290 nan 0.000 0.539 324 K N -0.025 120.232 120.400 -0.237 0.000 2.097 324 K HA 0.042 4.350 4.320 -0.019 0.000 0.205 324 K C 2.557 178.982 176.600 -0.291 0.000 1.050 324 K CA 0.754 56.885 56.287 -0.259 0.000 0.938 324 K CB -0.206 32.108 32.500 -0.309 0.000 0.718 324 K HN 0.185 nan 8.250 nan 0.000 0.442 325 V N 1.121 120.801 119.914 -0.390 0.000 2.332 325 V HA -0.245 3.864 4.120 -0.019 0.000 0.248 325 V C 2.259 178.271 176.094 -0.137 0.000 1.055 325 V CA 1.547 63.676 62.300 -0.285 0.000 1.038 325 V CB -0.354 31.297 31.823 -0.287 0.000 0.651 325 V HN 0.089 nan 8.190 nan 0.000 0.450 326 V N -0.233 119.598 119.914 -0.138 0.000 2.287 326 V HA -0.227 3.881 4.120 -0.019 0.000 0.248 326 V C 2.626 178.649 176.094 -0.117 0.000 1.053 326 V CA 1.970 64.207 62.300 -0.105 0.000 1.027 326 V CB -0.634 31.131 31.823 -0.096 0.000 0.646 326 V HN 0.543 nan 8.190 nan 0.000 0.447 327 E N -0.146 119.981 120.200 -0.121 0.000 2.110 327 E HA -0.157 4.182 4.350 -0.019 0.000 0.193 327 E C 2.413 178.941 176.600 -0.120 0.000 0.988 327 E CA 0.818 57.151 56.400 -0.111 0.000 0.804 327 E CB -0.373 29.267 29.700 -0.100 0.000 0.745 327 E HN 0.435 nan 8.360 nan 0.000 0.458 328 R N 0.496 120.922 120.500 -0.124 0.000 2.081 328 R HA -0.015 4.314 4.340 -0.019 0.000 0.235 328 R C 2.217 178.427 176.300 -0.150 0.000 1.131 328 R CA 1.198 57.228 56.100 -0.115 0.000 0.960 328 R CB -0.806 29.437 30.300 -0.096 0.000 0.856 328 R HN 0.170 nan 8.270 nan 0.000 0.436 329 A N 1.060 123.770 122.820 -0.182 0.000 1.902 329 A HA -0.172 4.136 4.320 -0.019 0.000 0.217 329 A C 2.262 179.655 177.584 -0.319 0.000 1.181 329 A CA 1.419 53.224 52.037 -0.387 0.000 0.623 329 A CB -0.487 18.266 19.000 -0.411 0.000 0.818 329 A HN 0.230 nan 8.150 nan 0.000 0.443 330 R N -0.489 119.886 120.500 -0.208 0.000 2.120 330 R HA -0.071 4.257 4.340 -0.019 0.000 0.234 330 R C 2.009 178.223 176.300 -0.142 0.000 1.123 330 R CA 1.213 57.216 56.100 -0.161 0.000 0.975 330 R CB -0.272 29.956 30.300 -0.120 0.000 0.866 330 R HN 0.461 nan 8.270 nan 0.000 0.446 331 A N 0.590 123.325 122.820 -0.142 0.000 2.169 331 A HA 0.140 4.449 4.320 -0.019 0.000 0.212 331 A C 0.923 178.421 177.584 -0.145 0.000 1.153 331 A CA -0.082 51.881 52.037 -0.123 0.000 0.756 331 A CB -0.069 18.867 19.000 -0.108 0.000 0.813 331 A HN 0.204 nan 8.150 nan 0.000 0.471 332 I N 1.454 121.915 120.570 -0.181 0.000 2.668 332 I HA -0.039 4.119 4.170 -0.019 0.000 0.285 332 I C 0.352 176.366 176.117 -0.171 0.000 1.168 332 I CA 0.157 61.343 61.300 -0.191 0.000 1.424 332 I CB 0.389 38.237 38.000 -0.253 0.000 1.377 332 I HN 0.247 nan 8.210 nan 0.000 0.560 333 R N 5.527 125.892 120.500 -0.224 0.000 2.248 333 R HA 0.348 4.677 4.340 -0.019 0.000 0.328 333 R C -0.878 175.365 176.300 -0.097 0.000 1.067 333 R CA -0.454 55.476 56.100 -0.283 0.000 0.924 333 R CB 0.776 30.564 30.300 -0.853 0.000 1.013 333 R HN 0.373 nan 8.270 nan 0.000 0.454 334 V N 3.006 122.972 119.914 0.086 0.000 2.394 334 V HA 0.690 4.799 4.120 -0.019 0.000 0.282 334 V C 0.741 176.965 176.094 0.217 0.000 1.031 334 V CA -0.185 62.185 62.300 0.117 0.000 0.881 334 V CB 1.435 33.288 31.823 0.051 0.000 0.982 334 V HN 1.041 nan 8.190 nan 0.000 0.451 335 G N 2.468 111.388 108.800 0.200 0.000 2.489 335 G HA2 0.281 4.230 3.960 -0.019 0.000 0.305 335 G HA3 0.281 4.230 3.960 -0.019 0.000 0.305 335 G C -1.268 173.771 174.900 0.232 0.000 1.311 335 G CA -0.754 44.428 45.100 0.138 0.000 0.813 335 G HN 0.643 nan 8.290 nan 0.000 0.480 336 H N 0.636 119.750 119.070 0.073 0.000 2.897 336 H HA 0.147 4.691 4.556 -0.019 0.000 0.347 336 H C -1.455 173.909 175.328 0.060 0.000 1.068 336 H CA -0.519 55.617 56.048 0.146 0.000 1.426 336 H CB 1.928 31.774 29.762 0.140 0.000 1.410 336 H HN 0.015 nan 8.280 nan 0.000 0.597 337 P HA -0.080 nan 4.420 nan 0.000 0.222 337 P C 1.213 178.617 177.300 0.174 0.000 1.147 337 P CA 1.086 64.199 63.100 0.022 0.000 0.790 337 P CB 0.215 31.852 31.700 -0.105 0.000 0.780 338 L N -1.843 119.669 121.223 0.483 0.000 2.592 338 L HA 0.148 4.477 4.340 -0.019 0.000 0.227 338 L C 0.767 177.756 176.870 0.197 0.000 1.127 338 L CA -0.011 55.048 54.840 0.364 0.000 0.884 338 L CB -0.329 42.016 42.059 0.477 0.000 1.065 338 L HN -0.085 nan 8.230 nan 0.000 0.457 339 D N 1.612 121.905 120.400 -0.179 0.000 2.316 339 D HA 0.105 4.734 4.640 -0.019 0.000 0.245 339 D C -1.401 174.854 176.300 -0.074 0.000 1.171 339 D CA -2.323 51.369 54.000 -0.513 0.000 0.856 339 D CB 1.593 41.807 40.800 -0.976 0.000 1.090 339 D HN -0.108 nan 8.370 nan 0.000 0.476 340 P HA -0.152 nan 4.420 nan 0.000 0.220 340 P C 0.538 177.855 177.300 0.029 0.000 1.144 340 P CA 0.909 64.042 63.100 0.054 0.000 0.800 340 P CB 0.574 32.323 31.700 0.082 0.000 0.772 341 E N -0.693 119.540 120.200 0.055 0.000 2.447 341 E HA 0.051 4.390 4.350 -0.019 0.000 0.195 341 E C 0.513 176.971 176.600 -0.236 0.000 1.028 341 E CA 0.304 56.674 56.400 -0.050 0.000 0.876 341 E CB -0.619 29.113 29.700 0.054 0.000 0.885 341 E HN 0.210 nan 8.360 nan 0.000 0.500 342 T N 1.674 116.212 114.554 -0.027 0.000 2.902 342 T HA 0.036 4.375 4.350 -0.019 0.000 0.301 342 T C 1.116 175.765 174.700 -0.085 0.000 1.012 342 T CA 0.463 62.555 62.100 -0.014 0.000 1.151 342 T CB 0.906 69.838 68.868 0.107 0.000 0.946 342 T HN 0.098 nan 8.240 nan 0.000 0.542 343 E N 1.415 121.545 120.200 -0.117 0.000 2.290 343 E HA 0.154 4.492 4.350 -0.019 0.000 0.199 343 E C -0.080 176.497 176.600 -0.038 0.000 0.912 343 E CA 0.187 56.538 56.400 -0.083 0.000 0.924 343 E CB 0.723 30.351 29.700 -0.120 0.000 0.901 343 E HN 0.262 nan 8.360 nan 0.000 0.487 344 V N 1.366 121.270 119.914 -0.018 0.000 2.443 344 V HA 0.442 4.551 4.120 -0.019 0.000 0.293 344 V C 0.270 176.412 176.094 0.079 0.000 1.021 344 V CA -0.655 61.652 62.300 0.012 0.000 0.848 344 V CB 1.428 33.251 31.823 0.001 0.000 0.998 344 V HN 0.216 nan 8.190 nan 0.000 0.424 345 G N 5.769 114.591 108.800 0.036 0.000 2.531 345 G HA2 0.662 4.611 3.960 -0.019 0.000 0.281 345 G HA3 0.662 4.611 3.960 -0.019 0.000 0.281 345 G C -2.714 172.133 174.900 -0.088 0.000 1.382 345 G CA -1.285 43.847 45.100 0.052 0.000 1.045 345 G HN 0.541 nan 8.290 nan 0.000 0.533 346 P HA 0.304 nan 4.420 nan 0.000 0.279 346 P C -0.087 176.994 177.300 -0.365 0.000 1.252 346 P CA -0.404 62.221 63.100 -0.792 0.000 0.811 346 P CB 1.481 32.350 31.700 -1.385 0.000 1.035 347 L N 2.243 123.315 121.223 -0.252 0.000 2.472 347 L HA 0.098 4.426 4.340 -0.019 0.000 0.260 347 L C 2.328 179.059 176.870 -0.231 0.000 1.209 347 L CA -0.505 54.272 54.840 -0.106 0.000 0.817 347 L CB -0.088 42.009 42.059 0.063 0.000 1.106 347 L HN 0.307 nan 8.230 nan 0.000 0.479 348 I N -0.195 120.189 120.570 -0.309 0.000 2.248 348 I HA -0.191 3.967 4.170 -0.019 0.000 0.248 348 I C 0.716 176.480 176.117 -0.589 0.000 1.107 348 I CA 1.723 62.715 61.300 -0.514 0.000 1.373 348 I CB -0.307 37.040 38.000 -1.088 0.000 1.055 348 I HN 0.509 nan 8.210 nan 0.000 0.418 349 H N -0.926 117.691 119.070 -0.755 0.000 3.064 349 H HA 0.230 4.775 4.556 -0.019 0.000 0.352 349 H C -2.378 172.664 175.328 -0.478 0.000 1.260 349 H CA -1.147 54.400 56.048 -0.835 0.000 1.160 349 H CB 1.985 30.657 29.762 -1.815 0.000 1.879 349 H HN -0.280 nan 8.280 nan 0.000 0.544 350 P HA -0.121 nan 4.420 nan 0.000 0.219 350 P C 0.711 178.033 177.300 0.037 0.000 1.146 350 P CA 1.233 64.236 63.100 -0.161 0.000 0.808 350 P CB 0.483 32.055 31.700 -0.213 0.000 0.779 351 E N -1.165 119.192 120.200 0.261 0.000 2.106 351 E HA -0.208 4.131 4.350 -0.019 0.000 0.192 351 E C 2.170 178.891 176.600 0.202 0.000 0.984 351 E CA 0.823 57.356 56.400 0.222 0.000 0.806 351 E CB -0.552 29.308 29.700 0.266 0.000 0.750 351 E HN 0.389 nan 8.360 nan 0.000 0.458 352 H N 0.716 119.810 119.070 0.040 0.000 2.363 352 H HA -0.073 4.472 4.556 -0.019 0.000 0.301 352 H C 1.982 177.380 175.328 0.116 0.000 1.074 352 H CA 1.103 57.230 56.048 0.132 0.000 1.354 352 H CB -0.077 29.700 29.762 0.025 0.000 1.397 352 H HN 0.088 nan 8.280 nan 0.000 0.516 353 L N 0.488 121.720 121.223 0.015 0.000 2.042 353 L HA -0.162 4.166 4.340 -0.019 0.000 0.210 353 L C 2.233 179.099 176.870 -0.006 0.000 1.076 353 L CA 1.936 56.766 54.840 -0.018 0.000 0.749 353 L CB -0.846 41.203 42.059 -0.017 0.000 0.893 353 L HN 0.295 nan 8.230 nan 0.000 0.432 354 Q N -0.143 119.668 119.800 0.017 0.000 2.119 354 Q HA -0.202 4.126 4.340 -0.019 0.000 0.201 354 Q C 2.470 178.485 176.000 0.025 0.000 0.972 354 Q CA 1.761 57.580 55.803 0.027 0.000 0.847 354 Q CB -0.310 28.451 28.738 0.038 0.000 0.903 354 Q HN 0.552 nan 8.270 nan 0.000 0.433 355 R N -0.911 119.608 120.500 0.031 0.000 2.081 355 R HA -0.095 4.234 4.340 -0.019 0.000 0.235 355 R C 1.944 178.299 176.300 0.092 0.000 1.131 355 R CA 1.525 57.653 56.100 0.047 0.000 0.960 355 R CB -0.182 30.191 30.300 0.122 0.000 0.856 355 R HN 0.215 nan 8.270 nan 0.000 0.436 356 V N 1.371 121.309 119.914 0.039 0.000 2.307 356 V HA -0.235 3.874 4.120 -0.019 0.000 0.245 356 V C 2.369 178.565 176.094 0.169 0.000 1.045 356 V CA 1.632 64.017 62.300 0.142 0.000 1.024 356 V CB -0.383 31.452 31.823 0.020 0.000 0.651 356 V HN 0.342 nan 8.190 nan 0.000 0.449 357 L N 0.465 121.744 121.223 0.093 0.000 2.127 357 L HA -0.123 4.206 4.340 -0.019 0.000 0.211 357 L C 2.594 179.513 176.870 0.083 0.000 1.089 357 L CA 1.597 56.493 54.840 0.094 0.000 0.757 357 L CB -1.061 41.033 42.059 0.059 0.000 0.899 357 L HN 0.485 nan 8.230 nan 0.000 0.434 358 G N -0.997 107.821 108.800 0.031 0.000 2.440 358 G HA2 -0.290 3.658 3.960 -0.019 0.000 0.218 358 G HA3 -0.290 3.658 3.960 -0.019 0.000 0.218 358 G C 1.327 176.186 174.900 -0.069 0.000 1.154 358 G CA 0.658 45.724 45.100 -0.058 0.000 0.767 358 G HN 0.319 nan 8.290 nan 0.000 0.552 359 Y N 0.152 120.481 120.300 0.048 0.000 2.263 359 Y HA -0.043 4.496 4.550 -0.018 0.000 0.292 359 Y C 3.018 178.940 175.900 0.037 0.000 1.130 359 Y CA 0.607 58.729 58.100 0.038 0.000 1.179 359 Y CB -0.135 38.355 38.460 0.051 0.000 0.998 359 Y HN 0.043 nan 8.280 nan 0.000 0.532 360 V N -0.063 120.008 119.914 0.262 0.000 2.332 360 V HA -0.284 3.825 4.120 -0.019 0.000 0.248 360 V C 2.253 178.482 176.094 0.225 0.000 1.055 360 V CA 2.180 64.667 62.300 0.311 0.000 1.038 360 V CB -0.473 31.536 31.823 0.311 0.000 0.651 360 V HN 0.287 nan 8.190 nan 0.000 0.450 361 E N 0.624 120.907 120.200 0.139 0.000 2.072 361 E HA -0.144 4.195 4.350 -0.019 0.000 0.191 361 E C 2.180 178.811 176.600 0.050 0.000 0.985 361 E CA 1.596 58.051 56.400 0.093 0.000 0.801 361 E CB -0.572 29.160 29.700 0.054 0.000 0.750 361 E HN 0.498 nan 8.360 nan 0.000 0.452 362 A N 0.139 122.972 122.820 0.022 0.000 1.908 362 A HA -0.088 4.221 4.320 -0.019 0.000 0.218 362 A C 2.462 180.028 177.584 -0.029 0.000 1.181 362 A CA 1.913 53.949 52.037 -0.001 0.000 0.627 362 A CB -1.330 17.667 19.000 -0.006 0.000 0.818 362 A HN 0.405 nan 8.150 nan 0.000 0.445 363 G N -0.415 108.325 108.800 -0.099 0.000 2.418 363 G HA2 -0.228 3.720 3.960 -0.019 0.000 0.217 363 G HA3 -0.228 3.720 3.960 -0.019 0.000 0.217 363 G C 1.691 176.466 174.900 -0.208 0.000 1.158 363 G CA 1.106 46.022 45.100 -0.307 0.000 0.771 363 G HN 0.577 nan 8.290 nan 0.000 0.545 364 K N 0.144 120.521 120.400 -0.038 0.000 2.002 364 K HA -0.026 4.283 4.320 -0.019 0.000 0.209 364 K C 2.697 179.328 176.600 0.051 0.000 1.048 364 K CA 0.930 57.273 56.287 0.093 0.000 0.930 364 K CB -0.199 32.404 32.500 0.172 0.000 0.714 364 K HN 0.156 nan 8.250 nan 0.000 0.438 365 R N 0.971 121.492 120.500 0.035 0.000 2.193 365 R HA -0.157 4.171 4.340 -0.019 0.000 0.229 365 R C 2.101 178.414 176.300 0.023 0.000 1.110 365 R CA 1.158 57.276 56.100 0.030 0.000 0.988 365 R CB -0.115 30.199 30.300 0.023 0.000 0.871 365 R HN 0.363 nan 8.270 nan 0.000 0.458 366 E N -0.158 120.046 120.200 0.006 0.000 2.358 366 E HA -0.080 4.259 4.350 -0.019 0.000 0.195 366 E C 0.798 177.409 176.600 0.019 0.000 1.010 366 E CA 0.755 57.160 56.400 0.008 0.000 0.856 366 E CB 0.236 29.922 29.700 -0.023 0.000 0.795 366 E HN 0.440 nan 8.360 nan 0.000 0.504 367 G N -0.218 108.594 108.800 0.021 0.000 2.179 367 G HA2 -0.243 3.705 3.960 -0.019 0.000 0.220 367 G HA3 -0.243 3.705 3.960 -0.019 0.000 0.220 367 G C 0.216 175.142 174.900 0.042 0.000 0.990 367 G CA -0.023 45.101 45.100 0.039 0.000 0.646 367 G HN 0.516 nan 8.290 nan 0.000 0.517 368 A N 0.349 123.173 122.820 0.006 0.000 2.425 368 A HA 0.694 5.002 4.320 -0.019 0.000 0.249 368 A C 0.715 178.446 177.584 0.244 0.000 1.084 368 A CA 0.076 52.136 52.037 0.039 0.000 0.781 368 A CB 0.231 19.078 19.000 -0.255 0.000 1.019 368 A HN 0.475 nan 8.150 nan 0.000 0.490 369 R N 1.362 122.035 120.500 0.289 0.000 2.196 369 R HA 0.288 4.617 4.340 -0.019 0.000 0.340 369 R C -0.767 175.720 176.300 0.311 0.000 1.043 369 R CA -0.574 55.682 56.100 0.260 0.000 0.883 369 R CB 0.704 31.103 30.300 0.164 0.000 1.078 369 R HN 0.602 nan 8.270 nan 0.000 0.462 370 L N 4.648 125.979 121.223 0.181 0.000 2.361 370 L HA 0.105 4.434 4.340 -0.019 0.000 0.278 370 L C 0.327 177.105 176.870 -0.154 0.000 1.113 370 L CA 0.552 55.235 54.840 -0.261 0.000 0.849 370 L CB 0.609 42.484 42.059 -0.306 0.000 1.155 370 L HN 0.739 nan 8.230 nan 0.000 0.452 371 L N 5.038 126.148 121.223 -0.188 0.000 2.470 371 L HA 0.343 4.672 4.340 -0.019 0.000 0.219 371 L C 0.059 176.855 176.870 -0.124 0.000 1.071 371 L CA 0.127 54.906 54.840 -0.101 0.000 0.850 371 L CB 0.424 42.450 42.059 -0.054 0.000 1.040 371 L HN 0.510 nan 8.230 nan 0.000 0.475 372 V N -1.075 118.729 119.914 -0.182 0.000 3.177 372 V HA 0.622 4.730 4.120 -0.019 0.000 0.287 372 V C 0.119 176.103 176.094 -0.185 0.000 1.465 372 V CA 0.032 62.238 62.300 -0.156 0.000 1.020 372 V CB 1.396 33.139 31.823 -0.134 0.000 1.152 372 V HN 0.415 nan 8.190 nan 0.000 0.448 373 G N 3.869 112.583 108.800 -0.144 0.000 2.536 373 G HA2 0.270 4.219 3.960 -0.019 0.000 0.280 373 G HA3 0.270 4.219 3.960 -0.019 0.000 0.280 373 G C 1.570 176.399 174.900 -0.118 0.000 1.152 373 G CA 1.132 46.159 45.100 -0.121 0.000 0.970 373 G HN 2.768 nan 8.290 nan 0.000 0.549 374 G N -0.344 108.395 108.800 -0.101 0.000 2.148 374 G HA2 0.196 4.144 3.960 -0.019 0.000 0.254 374 G HA3 0.196 4.144 3.960 -0.019 0.000 0.254 374 G C 0.211 175.121 174.900 0.017 0.000 0.981 374 G CA 2.058 47.124 45.100 -0.055 0.000 0.670 374 G HN 2.253 nan 8.290 nan 0.000 0.528 375 E N -1.746 118.460 120.200 0.010 0.000 2.447 375 E HA 0.588 4.927 4.350 -0.019 0.000 0.279 375 E C -0.077 176.540 176.600 0.027 0.000 1.053 375 E CA -1.297 55.117 56.400 0.024 0.000 0.840 375 E CB 0.848 30.556 29.700 0.012 0.000 1.409 375 E HN 0.258 nan 8.360 nan 0.000 0.461 376 R N 0.377 120.897 120.500 0.034 0.000 2.679 376 R HA 0.305 4.633 4.340 -0.019 0.000 0.268 376 R C -0.800 175.522 176.300 0.036 0.000 1.044 376 R CA 0.473 56.601 56.100 0.045 0.000 1.105 376 R CB 0.511 30.837 30.300 0.044 0.000 0.989 376 R HN 0.557 nan 8.270 nan 0.000 0.447 377 A N 4.333 127.189 122.820 0.060 0.000 2.269 377 A HA 0.224 4.533 4.320 -0.019 0.000 0.302 377 A C 0.133 177.716 177.584 -0.002 0.000 1.266 377 A CA -0.573 51.477 52.037 0.023 0.000 0.894 377 A CB 0.671 19.693 19.000 0.037 0.000 1.147 377 A HN 0.949 nan 8.150 nan 0.000 0.537 378 K N 0.955 121.339 120.400 -0.027 0.000 2.334 378 K HA 0.092 4.400 4.320 -0.019 0.000 0.195 378 K C -0.214 176.336 176.600 -0.082 0.000 1.045 378 K CA 0.880 57.144 56.287 -0.039 0.000 1.004 378 K CB 0.471 32.957 32.500 -0.023 0.000 0.837 378 K HN 0.639 nan 8.250 nan 0.000 0.510 379 T N 0.901 115.399 114.554 -0.094 0.000 2.861 379 T HA 0.206 4.544 4.350 -0.019 0.000 0.287 379 T C -0.256 174.363 174.700 -0.135 0.000 1.003 379 T CA -0.879 61.154 62.100 -0.111 0.000 0.977 379 T CB 1.900 70.722 68.868 -0.076 0.000 0.996 379 T HN 0.130 nan 8.240 nan 0.000 0.448 380 S N 1.755 117.347 115.700 -0.180 0.000 2.655 380 S HA 0.361 4.820 4.470 -0.019 0.000 0.265 380 S C 1.240 175.765 174.600 -0.124 0.000 1.240 380 S CA -0.781 57.311 58.200 -0.180 0.000 0.986 380 S CB -0.022 63.008 63.200 -0.284 0.000 0.985 380 S HN 0.715 nan 8.310 nan 0.000 0.562 381 F N -0.541 119.359 119.950 -0.083 0.000 2.546 381 F HA 0.259 4.775 4.527 -0.019 0.000 0.298 381 F C 1.887 177.661 175.800 -0.044 0.000 1.120 381 F CA 0.217 58.179 58.000 -0.063 0.000 1.456 381 F CB -0.373 38.590 39.000 -0.061 0.000 1.088 381 F HN 0.389 nan 8.300 nan 0.000 0.572 382 R N 0.504 120.593 120.500 -0.685 0.000 2.334 382 R HA 0.291 4.619 4.340 -0.019 0.000 0.216 382 R C 1.410 177.569 176.300 -0.235 0.000 0.905 382 R CA 0.460 56.277 56.100 -0.472 0.000 1.064 382 R CB 0.276 30.232 30.300 -0.574 0.000 1.046 382 R HN 0.531 nan 8.270 nan 0.000 0.508 383 G N 1.591 110.276 108.800 -0.192 0.000 2.141 383 G HA2 -0.272 3.677 3.960 -0.019 0.000 0.242 383 G HA3 -0.272 3.677 3.960 -0.019 0.000 0.242 383 G C -0.253 174.574 174.900 -0.122 0.000 0.982 383 G CA -0.182 44.844 45.100 -0.124 0.000 0.662 383 G HN 0.364 nan 8.290 nan 0.000 0.527 384 E N 0.407 120.516 120.200 -0.151 0.000 2.373 384 E HA 0.418 4.757 4.350 -0.019 0.000 0.263 384 E C -0.267 176.266 176.600 -0.112 0.000 1.073 384 E CA -0.473 55.857 56.400 -0.118 0.000 0.894 384 E CB 0.799 30.437 29.700 -0.104 0.000 1.008 384 E HN 0.196 nan 8.360 nan 0.000 0.420 385 D N 2.016 122.368 120.400 -0.080 0.000 2.325 385 D HA 0.048 4.677 4.640 -0.019 0.000 0.251 385 D C -0.133 176.124 176.300 -0.072 0.000 1.196 385 D CA 0.138 54.098 54.000 -0.067 0.000 0.866 385 D CB 0.561 41.337 40.800 -0.040 0.000 1.101 385 D HN 0.356 nan 8.370 nan 0.000 0.476 386 L N 2.923 124.079 121.223 -0.113 0.000 2.808 386 L HA 0.047 4.376 4.340 -0.019 0.000 0.246 386 L C 2.096 178.986 176.870 0.032 0.000 1.153 386 L CA -0.034 54.720 54.840 -0.144 0.000 0.956 386 L CB -0.044 41.691 42.059 -0.540 0.000 1.270 386 L HN 0.414 nan 8.230 nan 0.000 0.528 387 S N 0.239 115.950 115.700 0.018 0.000 2.420 387 S HA -0.214 4.245 4.470 -0.019 0.000 0.237 387 S C 1.849 176.484 174.600 0.057 0.000 1.023 387 S CA 0.991 59.214 58.200 0.039 0.000 0.991 387 S CB -0.284 62.924 63.200 0.013 0.000 0.792 387 S HN 0.494 nan 8.310 nan 0.000 0.488 388 R N 1.124 121.665 120.500 0.067 0.000 2.310 388 R HA 0.274 4.603 4.340 -0.019 0.000 0.202 388 R C 1.188 177.526 176.300 0.064 0.000 0.933 388 R CA 0.385 56.516 56.100 0.053 0.000 1.054 388 R CB 0.034 30.360 30.300 0.044 0.000 0.985 388 R HN 0.510 nan 8.270 nan 0.000 0.489 389 G N 0.187 109.082 108.800 0.158 0.000 2.601 389 G HA2 0.143 4.091 3.960 -0.019 0.000 0.317 389 G HA3 0.143 4.091 3.960 -0.019 0.000 0.317 389 G C -0.340 174.565 174.900 0.008 0.000 1.246 389 G CA -0.684 44.477 45.100 0.102 0.000 1.012 389 G HN 0.079 nan 8.290 nan 0.000 0.494 390 N N 0.329 118.880 118.700 -0.248 0.000 3.271 390 N HA 0.176 4.905 4.740 -0.019 0.000 0.303 390 N C -1.254 174.122 175.510 -0.224 0.000 1.415 390 N CA -0.019 52.913 53.050 -0.195 0.000 1.159 390 N CB 0.549 38.896 38.487 -0.233 0.000 1.432 390 N HN 0.335 nan 8.380 nan 0.000 0.521 391 Y N 0.500 120.781 120.300 -0.032 0.000 2.313 391 Y HA 0.367 4.906 4.550 -0.019 0.000 0.332 391 Y C 0.330 176.225 175.900 -0.009 0.000 1.071 391 Y CA -0.842 57.246 58.100 -0.020 0.000 1.169 391 Y CB 1.098 39.547 38.460 -0.017 0.000 1.192 391 Y HN 0.150 nan 8.280 nan 0.000 0.487 392 L N 4.239 125.543 121.223 0.136 0.000 2.346 392 L HA 0.563 4.892 4.340 -0.019 0.000 0.276 392 L C -1.147 175.761 176.870 0.064 0.000 1.006 392 L CA -0.667 54.225 54.840 0.086 0.000 0.817 392 L CB 1.221 43.322 42.059 0.071 0.000 1.272 392 L HN 0.565 nan 8.230 nan 0.000 0.421 393 L N 5.888 127.126 121.223 0.026 0.000 2.380 393 L HA 0.348 4.677 4.340 -0.019 0.000 0.273 393 L C -1.934 174.897 176.870 -0.066 0.000 1.138 393 L CA -1.704 53.118 54.840 -0.030 0.000 0.832 393 L CB 0.492 42.521 42.059 -0.049 0.000 1.124 393 L HN 0.491 nan 8.230 nan 0.000 0.454 394 P HA -0.005 nan 4.420 nan 0.000 0.261 394 P C -0.898 176.287 177.300 -0.192 0.000 1.183 394 P CA 0.423 63.335 63.100 -0.313 0.000 0.761 394 P CB 0.500 31.697 31.700 -0.839 0.000 0.785 395 T N 2.717 117.299 114.554 0.047 0.000 2.856 395 T HA 0.523 4.862 4.350 -0.019 0.000 0.283 395 T C -0.491 174.285 174.700 0.127 0.000 1.008 395 T CA -0.449 61.667 62.100 0.026 0.000 0.997 395 T CB 1.081 69.970 68.868 0.035 0.000 0.992 395 T HN -0.035 nan 8.240 nan 0.000 0.454 396 V N 3.457 123.347 119.914 -0.040 0.000 2.569 396 V HA 0.563 4.672 4.120 -0.019 0.000 0.301 396 V C -1.124 174.906 176.094 -0.105 0.000 1.044 396 V CA -0.879 61.437 62.300 0.026 0.000 0.874 396 V CB 1.197 33.050 31.823 0.051 0.000 1.002 396 V HN 0.821 nan 8.190 nan 0.000 0.424 397 F N 2.624 122.620 119.950 0.076 0.000 2.556 397 F HA 0.744 5.260 4.527 -0.019 0.000 0.327 397 F C 0.035 175.891 175.800 0.092 0.000 1.059 397 F CA -0.965 57.079 58.000 0.074 0.000 0.953 397 F CB 2.285 41.327 39.000 0.069 0.000 1.227 397 F HN 0.178 nan 8.300 nan 0.000 0.478 398 V N 1.517 121.641 119.914 0.351 0.000 2.417 398 V HA 0.865 4.973 4.120 -0.019 0.000 0.291 398 V C 0.042 176.268 176.094 0.219 0.000 1.024 398 V CA -0.175 62.305 62.300 0.300 0.000 0.861 398 V CB 1.075 33.082 31.823 0.307 0.000 0.985 398 V HN 0.933 nan 8.190 nan 0.000 0.436 399 G N 4.038 112.928 108.800 0.151 0.000 2.846 399 G HA2 0.659 4.608 3.960 -0.019 0.000 0.299 399 G HA3 0.659 4.608 3.960 -0.019 0.000 0.299 399 G C -1.478 173.406 174.900 -0.028 0.000 1.242 399 G CA -0.500 44.620 45.100 0.033 0.000 0.800 399 G HN 0.528 nan 8.290 nan 0.000 0.538 400 E N -0.479 119.633 120.200 -0.146 0.000 2.238 400 E HA 0.274 4.613 4.350 -0.019 0.000 0.267 400 E C 0.258 176.703 176.600 -0.257 0.000 0.887 400 E CA -0.767 55.499 56.400 -0.223 0.000 0.769 400 E CB 2.502 31.969 29.700 -0.387 0.000 1.187 400 E HN 0.433 nan 8.360 nan 0.000 0.416 401 N N 0.851 119.484 118.700 -0.112 0.000 2.258 401 N HA -0.221 4.508 4.740 -0.019 0.000 0.187 401 N C 1.547 177.039 175.510 -0.029 0.000 1.012 401 N CA 1.516 54.545 53.050 -0.034 0.000 0.870 401 N CB -0.011 38.498 38.487 0.038 0.000 0.977 401 N HN 0.543 nan 8.380 nan 0.000 0.434 402 H N -1.851 117.239 119.070 0.033 0.000 2.548 402 H HA 0.237 4.781 4.556 -0.019 0.000 0.268 402 H C 0.407 175.749 175.328 0.025 0.000 0.975 402 H CA -0.066 55.998 56.048 0.027 0.000 1.195 402 H CB -0.371 29.403 29.762 0.020 0.000 1.397 402 H HN 0.132 nan 8.280 nan 0.000 0.572 403 M N 1.078 120.529 119.600 -0.248 0.000 2.245 403 M HA 0.016 4.485 4.480 -0.019 0.000 0.330 403 M C 1.806 178.115 176.300 0.016 0.000 1.098 403 M CA 0.272 55.523 55.300 -0.081 0.000 1.172 403 M CB 0.954 33.446 32.600 -0.181 0.000 1.467 403 M HN 0.286 nan 8.290 nan 0.000 0.454 404 K N 2.280 122.711 120.400 0.052 0.000 2.063 404 K HA -0.173 4.135 4.320 -0.019 0.000 0.208 404 K C 1.519 178.167 176.600 0.081 0.000 1.048 404 K CA 1.758 58.099 56.287 0.090 0.000 0.928 404 K CB -0.317 32.251 32.500 0.113 0.000 0.713 404 K HN 0.788 nan 8.250 nan 0.000 0.442 405 I N -2.197 118.383 120.570 0.018 0.000 2.567 405 I HA -0.079 4.080 4.170 -0.019 0.000 0.257 405 I C 2.022 178.117 176.117 -0.036 0.000 1.184 405 I CA 1.290 62.575 61.300 -0.027 0.000 1.451 405 I CB -0.286 37.623 38.000 -0.152 0.000 1.089 405 I HN 0.029 nan 8.210 nan 0.000 0.441 406 A N 0.374 123.183 122.820 -0.018 0.000 2.044 406 A HA 0.052 4.360 4.320 -0.019 0.000 0.213 406 A C 2.283 179.894 177.584 0.046 0.000 1.169 406 A CA 0.385 52.426 52.037 0.005 0.000 0.724 406 A CB -0.158 18.835 19.000 -0.011 0.000 0.840 406 A HN 0.412 nan 8.150 nan 0.000 0.463 407 Q N 0.448 120.286 119.800 0.064 0.000 2.250 407 Q HA 0.090 4.419 4.340 -0.019 0.000 0.200 407 Q C -0.046 176.054 176.000 0.168 0.000 0.941 407 Q CA 0.684 56.552 55.803 0.109 0.000 0.872 407 Q CB 0.163 28.959 28.738 0.096 0.000 0.965 407 Q HN 0.731 nan 8.270 nan 0.000 0.480 408 E N 1.026 121.296 120.200 0.116 0.000 2.214 408 E HA 0.229 4.568 4.350 -0.019 0.000 0.274 408 E C -0.768 175.779 176.600 -0.089 0.000 0.977 408 E CA -0.379 56.090 56.400 0.114 0.000 0.827 408 E CB 1.499 31.303 29.700 0.173 0.000 1.130 408 E HN 0.033 nan 8.360 nan 0.000 0.394 409 E N 2.581 122.735 120.200 -0.076 0.000 2.324 409 E HA 0.039 4.377 4.350 -0.019 0.000 0.271 409 E C 0.267 176.690 176.600 -0.295 0.000 1.028 409 E CA 0.028 56.309 56.400 -0.200 0.000 0.890 409 E CB 0.533 30.085 29.700 -0.247 0.000 1.004 409 E HN 0.516 nan 8.360 nan 0.000 0.431 410 I N 4.291 124.703 120.570 -0.262 0.000 2.867 410 I HA -0.010 4.148 4.170 -0.019 0.000 0.265 410 I C 0.361 176.586 176.117 0.179 0.000 1.162 410 I CA -0.095 61.042 61.300 -0.273 0.000 1.471 410 I CB 0.185 38.060 38.000 -0.210 0.000 1.123 410 I HN 0.662 nan 8.210 nan 0.000 0.440 411 F N 2.315 122.284 119.950 0.031 0.000 2.983 411 F HA -0.154 4.361 4.527 -0.020 0.000 0.288 411 F C 0.246 176.243 175.800 0.329 0.000 0.980 411 F CA 0.533 58.645 58.000 0.187 0.000 0.965 411 F CB -1.182 38.003 39.000 0.308 0.000 0.967 411 F HN 0.151 nan 8.300 nan 0.000 0.800 412 G N 0.521 109.395 108.800 0.123 0.000 2.608 412 G HA2 0.585 4.534 3.960 -0.019 0.000 0.291 412 G HA3 0.585 4.534 3.960 -0.019 0.000 0.291 412 G C -3.147 171.802 174.900 0.082 0.000 1.425 412 G CA -0.662 44.505 45.100 0.112 0.000 0.787 412 G HN -0.074 nan 8.290 nan 0.000 0.484 413 P HA 0.275 nan 4.420 nan 0.000 0.235 413 P C -0.583 176.903 177.300 0.310 0.000 1.765 413 P CA 0.046 63.299 63.100 0.255 0.000 1.034 413 P CB 0.174 32.046 31.700 0.286 0.000 1.984 414 V N 3.574 123.603 119.914 0.191 0.000 2.525 414 V HA 0.356 4.464 4.120 -0.019 0.000 0.299 414 V C -0.067 176.102 176.094 0.125 0.000 1.034 414 V CA -0.864 61.562 62.300 0.211 0.000 0.863 414 V CB 2.237 34.184 31.823 0.208 0.000 0.999 414 V HN 0.167 nan 8.190 nan 0.000 0.423 415 L N 5.857 127.173 121.223 0.156 0.000 2.342 415 L HA 0.838 5.166 4.340 -0.019 0.000 0.271 415 L C -0.708 176.263 176.870 0.169 0.000 1.008 415 L CA -0.215 54.663 54.840 0.064 0.000 0.818 415 L CB 2.179 44.211 42.059 -0.045 0.000 1.296 415 L HN 0.442 nan 8.230 nan 0.000 0.427 416 V N 4.517 124.506 119.914 0.126 0.000 2.376 416 V HA 0.735 4.844 4.120 -0.019 0.000 0.287 416 V C 0.113 176.293 176.094 0.143 0.000 1.015 416 V CA -0.549 61.849 62.300 0.163 0.000 0.834 416 V CB 1.112 32.996 31.823 0.102 0.000 1.001 416 V HN 0.944 nan 8.190 nan 0.000 0.428 417 A N 6.889 129.817 122.820 0.180 0.000 2.301 417 A HA 0.881 5.189 4.320 -0.019 0.000 0.298 417 A C -0.514 177.276 177.584 0.344 0.000 1.185 417 A CA -0.249 51.907 52.037 0.199 0.000 0.830 417 A CB 0.234 19.285 19.000 0.086 0.000 1.112 417 A HN 0.792 nan 8.150 nan 0.000 0.508 418 I N 4.233 125.020 120.570 0.362 0.000 2.582 418 I HA 0.427 4.586 4.170 -0.019 0.000 0.292 418 I C -2.394 173.944 176.117 0.369 0.000 1.066 418 I CA -2.199 59.280 61.300 0.298 0.000 1.053 418 I CB 3.032 41.133 38.000 0.167 0.000 1.241 418 I HN 0.488 nan 8.210 nan 0.000 0.421 419 P HA 0.466 nan 4.420 nan 0.000 0.283 419 P C -1.438 175.898 177.300 0.061 0.000 1.271 419 P CA -0.367 62.702 63.100 -0.051 0.000 0.841 419 P CB 1.404 32.757 31.700 -0.579 0.000 1.122 420 F N -1.574 118.368 119.950 -0.014 0.000 2.608 420 F HA 0.554 5.071 4.527 -0.018 0.000 0.309 420 F C 0.918 176.709 175.800 -0.015 0.000 1.103 420 F CA -1.231 56.755 58.000 -0.023 0.000 0.954 420 F CB 1.361 40.339 39.000 -0.035 0.000 1.267 420 F HN 0.228 nan 8.300 nan 0.000 0.444 421 K N 0.402 120.953 120.400 0.252 0.000 2.167 421 K HA 0.060 4.369 4.320 -0.019 0.000 0.203 421 K C -0.752 176.010 176.600 0.271 0.000 1.052 421 K CA 1.616 58.003 56.287 0.166 0.000 0.956 421 K CB 0.019 32.585 32.500 0.110 0.000 0.735 421 K HN 0.945 nan 8.250 nan 0.000 0.451 422 D N -2.713 117.935 120.400 0.414 0.000 2.779 422 D HA -0.066 4.562 4.640 -0.019 0.000 0.331 422 D C 0.239 176.713 176.300 0.291 0.000 1.331 422 D CA -0.699 53.526 54.000 0.376 0.000 0.866 422 D CB 0.426 41.350 40.800 0.207 0.000 1.409 422 D HN -0.022 nan 8.370 nan 0.000 0.486 423 E N -0.062 120.306 120.200 0.281 0.000 2.070 423 E HA -0.317 4.021 4.350 -0.019 0.000 0.197 423 E C 1.433 178.054 176.600 0.035 0.000 1.004 423 E CA 1.696 58.208 56.400 0.185 0.000 0.805 423 E CB 0.064 29.824 29.700 0.100 0.000 0.744 423 E HN 0.557 nan 8.360 nan 0.000 0.451 424 E N 0.303 120.531 120.200 0.047 0.000 2.070 424 E HA -0.296 4.042 4.350 -0.019 0.000 0.197 424 E C 2.071 178.672 176.600 0.003 0.000 1.004 424 E CA 1.716 58.129 56.400 0.022 0.000 0.805 424 E CB -0.088 29.633 29.700 0.036 0.000 0.744 424 E HN 0.368 nan 8.360 nan 0.000 0.451 425 E N -0.428 119.784 120.200 0.020 0.000 2.072 425 E HA -0.147 4.191 4.350 -0.019 0.000 0.190 425 E C 1.944 178.502 176.600 -0.071 0.000 0.982 425 E CA 0.835 57.248 56.400 0.022 0.000 0.803 425 E CB -0.129 29.634 29.700 0.105 0.000 0.755 425 E HN 0.322 nan 8.360 nan 0.000 0.453 426 A N 1.107 123.744 122.820 -0.305 0.000 1.908 426 A HA -0.186 4.123 4.320 -0.019 0.000 0.218 426 A C 2.134 179.562 177.584 -0.260 0.000 1.181 426 A CA 1.376 53.030 52.037 -0.637 0.000 0.627 426 A CB -0.672 17.386 19.000 -1.570 0.000 0.818 426 A HN 0.392 nan 8.150 nan 0.000 0.445 427 L N -0.190 120.944 121.223 -0.148 0.000 2.027 427 L HA -0.099 4.229 4.340 -0.019 0.000 0.206 427 L C 2.463 179.311 176.870 -0.036 0.000 1.074 427 L CA 2.413 57.215 54.840 -0.063 0.000 0.745 427 L CB -0.622 41.417 42.059 -0.034 0.000 0.898 427 L HN 0.490 nan 8.230 nan 0.000 0.433 428 R N -0.278 120.206 120.500 -0.027 0.000 2.080 428 R HA -0.206 4.122 4.340 -0.019 0.000 0.236 428 R C 2.303 178.607 176.300 0.007 0.000 1.137 428 R CA 2.091 58.189 56.100 -0.003 0.000 0.943 428 R CB -0.207 30.098 30.300 0.009 0.000 0.846 428 R HN 0.355 nan 8.270 nan 0.000 0.431 429 K N -0.164 120.242 120.400 0.009 0.000 2.097 429 K HA -0.072 4.236 4.320 -0.019 0.000 0.205 429 K C 2.148 178.767 176.600 0.031 0.000 1.050 429 K CA 1.213 57.519 56.287 0.032 0.000 0.938 429 K CB -0.141 32.390 32.500 0.052 0.000 0.718 429 K HN 0.267 nan 8.250 nan 0.000 0.442 430 A N 2.139 124.965 122.820 0.011 0.000 1.908 430 A HA -0.191 4.118 4.320 -0.019 0.000 0.218 430 A C 1.751 179.354 177.584 0.031 0.000 1.181 430 A CA 1.728 53.780 52.037 0.025 0.000 0.627 430 A CB -0.398 18.606 19.000 0.006 0.000 0.818 430 A HN 0.232 nan 8.150 nan 0.000 0.445 431 N N 0.041 118.751 118.700 0.017 0.000 2.446 431 N HA -0.044 4.684 4.740 -0.019 0.000 0.179 431 N C 0.054 175.576 175.510 0.021 0.000 1.054 431 N CA 0.697 53.756 53.050 0.016 0.000 0.905 431 N CB -0.272 38.216 38.487 0.002 0.000 0.973 431 N HN 0.409 nan 8.380 nan 0.000 0.448 432 D N 0.851 121.268 120.400 0.028 0.000 2.767 432 D HA 0.032 4.661 4.640 -0.019 0.000 0.231 432 D C -0.538 175.786 176.300 0.041 0.000 1.105 432 D CA 0.255 54.273 54.000 0.030 0.000 1.024 432 D CB -0.312 40.511 40.800 0.037 0.000 1.123 432 D HN -0.025 nan 8.370 nan 0.000 0.470 433 T N -0.707 113.869 114.554 0.037 0.000 2.883 433 T HA 0.274 4.613 4.350 -0.019 0.000 0.301 433 T C 0.705 175.395 174.700 -0.016 0.000 1.158 433 T CA -0.774 61.357 62.100 0.051 0.000 1.007 433 T CB 1.195 70.138 68.868 0.125 0.000 1.186 433 T HN 0.205 nan 8.240 nan 0.000 0.499 434 K N 1.060 121.391 120.400 -0.116 0.000 2.487 434 K HA 0.163 4.471 4.320 -0.019 0.000 0.192 434 K C -0.252 176.128 176.600 -0.366 0.000 1.027 434 K CA 0.179 56.306 56.287 -0.266 0.000 1.054 434 K CB -0.066 32.207 32.500 -0.379 0.000 0.824 434 K HN 0.518 nan 8.250 nan 0.000 0.510 435 Y N 0.110 120.406 120.300 -0.007 0.000 2.565 435 Y HA 0.509 5.047 4.550 -0.020 0.000 0.325 435 Y C 0.958 176.846 175.900 -0.020 0.000 1.221 435 Y CA -0.630 57.462 58.100 -0.015 0.000 1.316 435 Y CB 2.025 40.482 38.460 -0.006 0.000 1.404 435 Y HN 0.063 nan 8.280 nan 0.000 0.527 436 G N 0.496 109.396 108.800 0.167 0.000 4.695 436 G HA2 0.177 4.126 3.960 -0.019 0.000 0.229 436 G HA3 0.177 4.126 3.960 -0.019 0.000 0.229 436 G C -0.675 174.230 174.900 0.009 0.000 2.630 436 G CA -0.273 44.862 45.100 0.057 0.000 0.626 436 G HN 0.479 nan 8.290 nan 0.000 0.234 437 L N 0.767 122.000 121.223 0.016 0.000 2.208 437 L HA 0.880 5.209 4.340 -0.019 0.000 0.196 437 L C 1.230 178.067 176.870 -0.055 0.000 1.130 437 L CA 1.930 56.744 54.840 -0.043 0.000 0.791 437 L CB -0.185 41.860 42.059 -0.023 0.000 0.969 437 L HN 0.489 nan 8.230 nan 0.000 0.468 438 A N -1.342 121.472 122.820 -0.010 0.000 2.437 438 A HA 0.915 5.223 4.320 -0.019 0.000 0.292 438 A C -1.301 176.229 177.584 -0.090 0.000 1.173 438 A CA -0.096 51.907 52.037 -0.058 0.000 0.785 438 A CB 1.223 20.231 19.000 0.012 0.000 1.351 438 A HN 0.633 nan 8.150 nan 0.000 0.431 439 A N -0.653 121.998 122.820 -0.281 0.000 2.577 439 A HA 0.674 4.983 4.320 -0.019 0.000 0.297 439 A C -2.088 175.256 177.584 -0.400 0.000 1.060 439 A CA -0.402 51.533 52.037 -0.170 0.000 0.697 439 A CB 0.765 19.719 19.000 -0.077 0.000 1.281 439 A HN 1.003 nan 8.150 nan 0.000 0.402 440 Y N 0.373 120.746 120.300 0.122 0.000 2.391 440 Y HA 0.589 5.128 4.550 -0.017 0.000 0.341 440 Y C -0.152 175.734 175.900 -0.023 0.000 0.965 440 Y CA -0.969 57.166 58.100 0.058 0.000 1.067 440 Y CB 2.342 40.927 38.460 0.208 0.000 1.199 440 Y HN 0.439 nan 8.280 nan 0.000 0.450 441 V N 4.456 124.288 119.914 -0.138 0.000 2.487 441 V HA 0.436 4.544 4.120 -0.019 0.000 0.298 441 V C -1.074 174.828 176.094 -0.319 0.000 1.028 441 V CA -1.015 61.252 62.300 -0.055 0.000 0.860 441 V CB 1.209 33.020 31.823 -0.019 0.000 0.991 441 V HN 0.521 nan 8.190 nan 0.000 0.427 442 F N 2.835 122.925 119.950 0.234 0.000 2.382 442 F HA 0.710 5.227 4.527 -0.017 0.000 0.361 442 F C 0.305 176.244 175.800 0.232 0.000 1.109 442 F CA -0.309 57.798 58.000 0.180 0.000 1.031 442 F CB 1.977 41.051 39.000 0.122 0.000 1.234 442 F HN 0.472 nan 8.300 nan 0.000 0.445 443 T N 1.991 116.673 114.554 0.213 0.000 2.957 443 T HA 0.321 4.660 4.350 -0.019 0.000 0.336 443 T C 0.462 175.179 174.700 0.029 0.000 1.462 443 T CA -0.577 61.593 62.100 0.117 0.000 1.073 443 T CB 1.371 70.180 68.868 -0.099 0.000 1.319 443 T HN 0.678 nan 8.240 nan 0.000 0.485 444 R N 0.978 121.493 120.500 0.025 0.000 2.254 444 R HA 0.136 4.465 4.340 -0.019 0.000 0.195 444 R C 0.391 176.678 176.300 -0.023 0.000 0.957 444 R CA -0.078 56.028 56.100 0.011 0.000 1.024 444 R CB 0.234 30.553 30.300 0.031 0.000 0.952 444 R HN 0.573 nan 8.270 nan 0.000 0.484 445 D N 1.502 121.868 120.400 -0.056 0.000 2.358 445 D HA -0.064 4.564 4.640 -0.019 0.000 0.258 445 D C 1.097 177.353 176.300 -0.073 0.000 1.223 445 D CA -0.096 53.865 54.000 -0.066 0.000 0.886 445 D CB 1.162 41.904 40.800 -0.097 0.000 1.120 445 D HN -0.076 nan 8.370 nan 0.000 0.482 446 L N 5.439 126.647 121.223 -0.026 0.000 1.971 446 L HA -0.229 4.100 4.340 -0.019 0.000 0.215 446 L C 1.975 178.878 176.870 0.054 0.000 1.072 446 L CA 1.934 56.788 54.840 0.023 0.000 0.758 446 L CB -0.423 41.676 42.059 0.066 0.000 0.889 446 L HN 0.516 nan 8.230 nan 0.000 0.433 447 E N -0.934 119.283 120.200 0.029 0.000 2.153 447 E HA -0.258 4.081 4.350 -0.019 0.000 0.194 447 E C 2.293 178.878 176.600 -0.025 0.000 0.988 447 E CA 1.115 57.531 56.400 0.026 0.000 0.811 447 E CB -0.270 29.431 29.700 0.002 0.000 0.746 447 E HN 0.482 nan 8.360 nan 0.000 0.466 448 R N 0.987 121.430 120.500 -0.094 0.000 2.075 448 R HA -0.088 4.241 4.340 -0.019 0.000 0.232 448 R C 2.260 178.446 176.300 -0.189 0.000 1.126 448 R CA 1.188 57.185 56.100 -0.172 0.000 0.963 448 R CB -0.162 29.958 30.300 -0.300 0.000 0.858 448 R HN 0.136 nan 8.270 nan 0.000 0.435 449 A N 0.912 123.610 122.820 -0.202 0.000 1.858 449 A HA -0.186 4.123 4.320 -0.019 0.000 0.216 449 A C 1.931 179.360 177.584 -0.259 0.000 1.190 449 A CA 1.490 53.374 52.037 -0.255 0.000 0.617 449 A CB -0.874 17.933 19.000 -0.321 0.000 0.827 449 A HN 0.458 nan 8.150 nan 0.000 0.443 450 H N -1.153 117.869 119.070 -0.079 0.000 2.428 450 H HA -0.037 4.508 4.556 -0.019 0.000 0.296 450 H C 2.261 177.549 175.328 -0.065 0.000 1.062 450 H CA 1.560 57.567 56.048 -0.068 0.000 1.350 450 H CB -0.119 29.609 29.762 -0.055 0.000 1.403 450 H HN 0.542 nan 8.280 nan 0.000 0.533 451 R N 0.701 121.220 120.500 0.031 0.000 2.066 451 R HA -0.062 4.266 4.340 -0.019 0.000 0.232 451 R C 2.388 178.671 176.300 -0.029 0.000 1.131 451 R CA 0.792 56.889 56.100 -0.004 0.000 0.955 451 R CB -0.144 30.141 30.300 -0.025 0.000 0.851 451 R HN 0.184 nan 8.270 nan 0.000 0.432 452 L N 0.110 121.298 121.223 -0.058 0.000 2.056 452 L HA -0.086 4.243 4.340 -0.019 0.000 0.207 452 L C 2.663 179.502 176.870 -0.052 0.000 1.078 452 L CA 1.142 55.950 54.840 -0.052 0.000 0.749 452 L CB -0.520 41.506 42.059 -0.055 0.000 0.901 452 L HN 0.337 nan 8.230 nan 0.000 0.433 453 A N -0.022 122.756 122.820 -0.070 0.000 1.940 453 A HA -0.243 4.066 4.320 -0.019 0.000 0.219 453 A C 2.193 179.745 177.584 -0.053 0.000 1.176 453 A CA 1.781 53.771 52.037 -0.078 0.000 0.631 453 A CB -0.621 18.324 19.000 -0.091 0.000 0.814 453 A HN 0.347 nan 8.150 nan 0.000 0.446 454 L N -0.638 120.569 121.223 -0.027 0.000 2.156 454 L HA -0.029 4.300 4.340 -0.019 0.000 0.208 454 L C 1.907 178.760 176.870 -0.029 0.000 1.095 454 L CA 1.941 56.767 54.840 -0.023 0.000 0.770 454 L CB -0.353 41.701 42.059 -0.008 0.000 0.914 454 L HN 0.342 nan 8.230 nan 0.000 0.439 455 E N -0.293 119.890 120.200 -0.028 0.000 2.318 455 E HA 0.096 4.434 4.350 -0.019 0.000 0.193 455 E C 0.695 177.277 176.600 -0.029 0.000 0.998 455 E CA 0.007 56.391 56.400 -0.026 0.000 0.859 455 E CB -0.008 29.679 29.700 -0.022 0.000 0.812 455 E HN 0.398 nan 8.360 nan 0.000 0.492 456 L N 2.498 123.699 121.223 -0.035 0.000 2.477 456 L HA 0.026 4.355 4.340 -0.019 0.000 0.272 456 L C 0.375 177.221 176.870 -0.040 0.000 1.157 456 L CA 0.179 54.998 54.840 -0.035 0.000 0.889 456 L CB 0.112 42.146 42.059 -0.042 0.000 1.158 456 L HN -0.194 nan 8.230 nan 0.000 0.473 457 E N 3.597 123.780 120.200 -0.028 0.000 1.858 457 E HA 0.439 4.778 4.350 -0.019 0.000 0.267 457 E C -0.306 176.274 176.600 -0.034 0.000 1.215 457 E CA -0.146 56.236 56.400 -0.030 0.000 0.952 457 E CB 0.526 30.215 29.700 -0.020 0.000 1.058 457 E HN 0.636 nan 8.360 nan 0.000 0.407 458 A N 1.300 124.085 122.820 -0.058 0.000 2.612 458 A HA 0.590 4.899 4.320 -0.019 0.000 0.293 458 A C 0.837 178.357 177.584 -0.107 0.000 1.075 458 A CA -0.368 51.624 52.037 -0.074 0.000 0.680 458 A CB 1.149 20.100 19.000 -0.082 0.000 1.279 458 A HN 0.510 nan 8.150 nan 0.000 0.411 459 G N -0.414 108.307 108.800 -0.131 0.000 2.464 459 G HA2 0.366 4.314 3.960 -0.019 0.000 0.217 459 G HA3 0.366 4.314 3.960 -0.019 0.000 0.217 459 G C 0.222 175.013 174.900 -0.181 0.000 1.138 459 G CA 1.004 46.007 45.100 -0.162 0.000 0.793 459 G HN 0.468 nan 8.290 nan 0.000 0.539 460 M N 0.173 119.658 119.600 -0.192 0.000 2.327 460 M HA 0.519 4.988 4.480 -0.019 0.000 0.298 460 M C -1.215 174.862 176.300 -0.372 0.000 1.065 460 M CA -0.468 54.665 55.300 -0.280 0.000 0.916 460 M CB 3.070 35.558 32.600 -0.186 0.000 1.630 460 M HN -0.221 nan 8.290 nan 0.000 0.442 461 V N 3.505 123.124 119.914 -0.491 0.000 2.540 461 V HA 0.540 4.648 4.120 -0.019 0.000 0.302 461 V C -1.464 174.256 176.094 -0.623 0.000 1.035 461 V CA -0.773 61.264 62.300 -0.437 0.000 0.873 461 V CB 1.676 33.343 31.823 -0.261 0.000 0.992 461 V HN 0.685 nan 8.190 nan 0.000 0.428 462 Y N 4.586 124.694 120.300 -0.319 0.000 2.335 462 Y HA 0.637 5.177 4.550 -0.016 0.000 0.338 462 Y C -0.020 175.734 175.900 -0.243 0.000 0.977 462 Y CA -0.696 57.266 58.100 -0.229 0.000 1.114 462 Y CB 1.673 40.038 38.460 -0.159 0.000 1.182 462 Y HN 0.417 nan 8.280 nan 0.000 0.463 463 L N 4.221 125.383 121.223 -0.102 0.000 2.272 463 L HA 0.354 4.683 4.340 -0.019 0.000 0.289 463 L C -0.092 176.667 176.870 -0.185 0.000 1.032 463 L CA -0.763 53.961 54.840 -0.194 0.000 0.810 463 L CB 0.815 42.758 42.059 -0.194 0.000 1.205 463 L HN 0.768 nan 8.230 nan 0.000 0.422 464 N N 1.336 119.815 118.700 -0.367 0.000 2.721 464 N HA -0.200 4.528 4.740 -0.019 0.000 0.249 464 N C -0.295 175.254 175.510 0.066 0.000 1.072 464 N CA 1.269 54.219 53.050 -0.166 0.000 0.710 464 N CB -0.857 37.642 38.487 0.020 0.000 0.993 464 N HN 0.876 nan 8.380 nan 0.000 0.547 465 S N -2.142 113.578 115.700 0.034 0.000 2.636 465 S HA 0.497 4.955 4.470 -0.019 0.000 0.268 465 S C -0.244 174.569 174.600 0.354 0.000 1.159 465 S CA -0.946 57.423 58.200 0.282 0.000 0.815 465 S CB 2.013 65.287 63.200 0.124 0.000 1.130 465 S HN 0.293 nan 8.310 nan 0.000 0.471 466 H N 1.002 120.159 119.070 0.144 0.000 2.417 466 H HA 0.473 5.019 4.556 -0.017 0.000 0.325 466 H C -0.020 175.252 175.328 -0.094 0.000 1.549 466 H CA -0.643 55.449 56.048 0.073 0.000 1.476 466 H CB -0.283 29.464 29.762 -0.025 0.000 1.732 466 H HN 0.692 nan 8.280 nan 0.000 0.695 467 N N 0.626 119.198 118.700 -0.213 0.000 2.406 467 N HA 0.069 4.797 4.740 -0.019 0.000 0.269 467 N C -1.265 173.945 175.510 -0.499 0.000 1.210 467 N CA 0.009 52.695 53.050 -0.606 0.000 0.966 467 N CB -0.218 38.150 38.487 -0.200 0.000 1.293 467 N HN 0.288 nan 8.380 nan 0.000 0.491 468 V N 5.244 124.861 119.914 -0.495 0.000 2.350 468 V HA 0.385 4.493 4.120 -0.019 0.000 0.285 468 V C 0.481 176.587 176.094 0.020 0.000 1.014 468 V CA -0.888 61.275 62.300 -0.229 0.000 0.831 468 V CB 1.169 32.842 31.823 -0.250 0.000 1.000 468 V HN 0.426 nan 8.190 nan 0.000 0.433 469 R N 2.075 122.570 120.500 -0.009 0.000 2.457 469 R HA 0.494 4.823 4.340 -0.019 0.000 0.284 469 R C -0.815 175.528 176.300 0.072 0.000 1.024 469 R CA -0.766 55.355 56.100 0.036 0.000 1.025 469 R CB 1.495 31.728 30.300 -0.112 0.000 1.063 469 R HN 0.770 nan 8.270 nan 0.000 0.493 470 H N 2.369 121.421 119.070 -0.030 0.000 2.970 470 H HA 0.209 4.753 4.556 -0.020 0.000 0.315 470 H C 0.987 176.282 175.328 -0.056 0.000 0.992 470 H CA -0.379 55.648 56.048 -0.034 0.000 1.363 470 H CB 0.436 30.209 29.762 0.019 0.000 1.532 470 H HN 0.548 nan 8.280 nan 0.000 0.514 471 L N 4.678 125.692 121.223 -0.350 0.000 2.103 471 L HA -0.138 4.191 4.340 -0.019 0.000 0.215 471 L C -0.724 175.984 176.870 -0.270 0.000 1.080 471 L CA 1.283 55.806 54.840 -0.528 0.000 0.764 471 L CB -1.285 39.950 42.059 -1.373 0.000 0.890 471 L HN 0.507 nan 8.230 nan 0.000 0.435 472 P HA -0.061 nan 4.420 nan 0.000 0.226 472 P C 0.641 178.094 177.300 0.255 0.000 1.153 472 P CA 0.782 64.007 63.100 0.208 0.000 0.777 472 P CB -0.170 31.608 31.700 0.131 0.000 0.794 473 T N -2.227 112.398 114.554 0.117 0.000 2.899 473 T HA 0.275 4.614 4.350 -0.019 0.000 0.295 473 T C -2.466 172.233 174.700 -0.002 0.000 1.033 473 T CA -2.183 59.968 62.100 0.085 0.000 1.084 473 T CB 0.255 69.162 68.868 0.065 0.000 0.979 473 T HN -0.095 nan 8.240 nan 0.000 0.532 474 P HA 0.230 nan 4.420 nan 0.000 0.276 474 P C -1.254 176.020 177.300 -0.044 0.000 1.253 474 P CA -0.349 62.478 63.100 -0.455 0.000 0.766 474 P CB 0.028 31.116 31.700 -1.020 0.000 0.845 475 F N 4.066 124.027 119.950 0.017 0.000 2.444 475 F HA 0.710 5.224 4.527 -0.023 0.000 0.342 475 F C 0.096 175.949 175.800 0.088 0.000 1.121 475 F CA 0.344 58.393 58.000 0.082 0.000 0.997 475 F CB 1.756 40.890 39.000 0.224 0.000 1.130 475 F HN 0.630 nan 8.300 nan 0.000 0.454 476 G N 2.582 110.898 108.800 -0.807 0.000 2.317 476 G HA2 0.471 4.419 3.960 -0.019 0.000 0.293 476 G HA3 0.471 4.419 3.960 -0.019 0.000 0.293 476 G C -1.506 173.116 174.900 -0.464 0.000 1.287 476 G CA -0.220 44.519 45.100 -0.601 0.000 0.850 476 G HN 1.091 nan 8.290 nan 0.000 0.515 477 G N -1.802 106.831 108.800 -0.279 0.000 2.818 477 G HA2 0.962 4.910 3.960 -0.019 0.000 0.286 477 G HA3 0.962 4.910 3.960 -0.019 0.000 0.286 477 G C -0.452 174.381 174.900 -0.112 0.000 1.364 477 G CA 0.225 45.216 45.100 -0.181 0.000 0.938 477 G HN 1.901 nan 8.290 nan 0.000 0.490 478 V N -3.033 116.836 119.914 -0.075 0.000 3.158 478 V HA 0.854 4.963 4.120 -0.019 0.000 0.315 478 V C 0.646 176.718 176.094 -0.037 0.000 1.148 478 V CA -0.446 61.821 62.300 -0.055 0.000 1.042 478 V CB 1.103 32.895 31.823 -0.052 0.000 1.101 478 V HN 1.112 nan 8.190 nan 0.000 0.448 479 K N 0.756 121.131 120.400 -0.041 0.000 1.779 479 K HA -0.241 4.068 4.320 -0.019 0.000 0.128 479 K C 1.204 177.770 176.600 -0.056 0.000 1.288 479 K CA 1.675 57.932 56.287 -0.049 0.000 0.398 479 K CB -1.850 30.621 32.500 -0.049 0.000 0.609 479 K HN 1.335 nan 8.250 nan 0.000 0.874 480 G N -0.028 108.720 108.800 -0.088 0.000 2.848 480 G HA2 -0.009 3.940 3.960 -0.019 0.000 0.208 480 G HA3 -0.009 3.940 3.960 -0.019 0.000 0.208 480 G C 0.794 175.718 174.900 0.040 0.000 1.152 480 G CA 0.852 45.890 45.100 -0.104 0.000 0.789 480 G HN 0.304 nan 8.290 nan 0.000 0.531 481 S N -0.014 115.733 115.700 0.079 0.000 2.631 481 S HA 0.477 4.936 4.470 -0.019 0.000 0.217 481 S C 1.105 175.701 174.600 -0.008 0.000 0.958 481 S CA 0.407 58.660 58.200 0.089 0.000 0.920 481 S CB 0.178 63.418 63.200 0.067 0.000 0.776 481 S HN 1.054 nan 8.310 nan 0.000 0.517 482 G N 0.900 109.685 108.800 -0.025 0.000 2.331 482 G HA2 0.176 4.124 3.960 -0.019 0.000 0.479 482 G HA3 0.176 4.124 3.960 -0.019 0.000 0.479 482 G C -1.827 173.034 174.900 -0.065 0.000 1.262 482 G CA -0.467 44.601 45.100 -0.053 0.000 1.029 482 G HN 0.293 nan 8.290 nan 0.000 0.487 483 D N -0.684 119.670 120.400 -0.077 0.000 2.599 483 D HA 0.682 5.311 4.640 -0.019 0.000 0.252 483 D C 0.231 176.480 176.300 -0.085 0.000 1.232 483 D CA -0.025 53.933 54.000 -0.070 0.000 0.819 483 D CB 1.208 41.978 40.800 -0.049 0.000 1.401 483 D HN 0.984 nan 8.370 nan 0.000 0.429 484 R N 0.037 120.502 120.500 -0.059 0.000 4.032 484 R HA -0.063 4.266 4.340 -0.019 0.000 0.424 484 R C -1.051 175.225 176.300 -0.041 0.000 0.241 484 R CA -0.031 56.041 56.100 -0.046 0.000 1.347 484 R CB -0.735 29.496 30.300 -0.116 0.000 1.148 484 R HN 0.662 nan 8.270 nan 0.000 0.489 485 R N 1.221 121.733 120.500 0.020 0.000 2.795 485 R HA 0.492 4.820 4.340 -0.019 0.000 0.275 485 R C -0.223 176.176 176.300 0.164 0.000 0.981 485 R CA -0.873 55.272 56.100 0.074 0.000 0.917 485 R CB 1.684 32.029 30.300 0.076 0.000 1.202 485 R HN 0.493 nan 8.270 nan 0.000 0.469 486 E N -0.101 120.264 120.200 0.275 0.000 2.281 486 E HA 0.658 4.997 4.350 -0.019 0.000 0.262 486 E C -0.371 176.469 176.600 0.399 0.000 0.933 486 E CA -0.616 55.950 56.400 0.277 0.000 0.809 486 E CB 2.236 32.087 29.700 0.252 0.000 1.242 486 E HN 0.731 nan 8.360 nan 0.000 0.418 487 G N 0.202 109.191 108.800 0.315 0.000 3.444 487 G HA2 0.291 4.240 3.960 -0.019 0.000 0.685 487 G HA3 0.291 4.240 3.960 -0.019 0.000 0.685 487 G C 0.477 175.641 174.900 0.440 0.000 1.145 487 G CA -0.118 45.242 45.100 0.435 0.000 0.973 487 G HN 0.892 nan 8.290 nan 0.000 0.525 488 G N 1.987 110.959 108.800 0.286 0.000 2.672 488 G HA2 -0.060 3.888 3.960 -0.019 0.000 0.324 488 G HA3 -0.060 3.888 3.960 -0.019 0.000 0.324 488 G C 1.882 176.750 174.900 -0.053 0.000 1.286 488 G CA 2.571 47.540 45.100 -0.217 0.000 1.004 488 G HN 2.532 nan 8.290 nan 0.000 0.548 489 T N -2.502 112.075 114.554 0.039 0.000 3.035 489 T HA 0.046 4.385 4.350 -0.019 0.000 0.268 489 T C 1.971 176.607 174.700 -0.105 0.000 1.109 489 T CA 2.105 64.189 62.100 -0.027 0.000 1.119 489 T CB -0.239 68.563 68.868 -0.111 0.000 0.900 489 T HN 0.570 nan 8.240 nan 0.000 0.503 490 Y N 1.734 122.113 120.300 0.131 0.000 2.352 490 Y HA 0.266 4.821 4.550 0.007 0.000 0.292 490 Y C 2.926 178.915 175.900 0.148 0.000 1.136 490 Y CA 0.467 58.642 58.100 0.125 0.000 1.227 490 Y CB -0.640 37.901 38.460 0.136 0.000 0.991 490 Y HN 0.342 nan 8.280 nan 0.000 0.545 491 A N 0.063 123.091 122.820 0.348 0.000 2.015 491 A HA -0.105 4.203 4.320 -0.019 0.000 0.219 491 A C 2.149 179.955 177.584 0.369 0.000 1.163 491 A CA 1.009 53.299 52.037 0.421 0.000 0.646 491 A CB -0.957 18.361 19.000 0.530 0.000 0.806 491 A HN 0.502 nan 8.150 nan 0.000 0.448 492 L N -0.384 120.874 121.223 0.058 0.000 2.081 492 L HA -0.235 4.094 4.340 -0.019 0.000 0.212 492 L C 1.917 178.759 176.870 -0.046 0.000 1.080 492 L CA 1.519 56.231 54.840 -0.212 0.000 0.754 492 L CB -0.594 41.276 42.059 -0.316 0.000 0.893 492 L HN 0.387 nan 8.230 nan 0.000 0.433 493 D N -0.724 119.695 120.400 0.031 0.000 2.263 493 D HA -0.209 4.420 4.640 -0.019 0.000 0.208 493 D C 1.831 178.162 176.300 0.051 0.000 0.971 493 D CA 1.369 55.393 54.000 0.040 0.000 0.867 493 D CB 0.143 40.988 40.800 0.076 0.000 0.929 493 D HN 0.361 nan 8.370 nan 0.000 0.492 494 F N -0.563 119.329 119.950 -0.096 0.000 2.383 494 F HA -0.034 4.479 4.527 -0.023 0.000 0.287 494 F C 1.657 177.297 175.800 -0.266 0.000 1.069 494 F CA 0.432 58.293 58.000 -0.231 0.000 1.402 494 F CB -0.115 38.644 39.000 -0.401 0.000 1.116 494 F HN -0.183 nan 8.300 nan 0.000 0.549 495 Y N 0.980 121.238 120.300 -0.069 0.000 2.583 495 Y HA 0.104 4.640 4.550 -0.023 0.000 0.293 495 Y C 0.929 176.772 175.900 -0.095 0.000 1.157 495 Y CA 0.585 58.626 58.100 -0.098 0.000 1.315 495 Y CB -0.365 38.260 38.460 0.275 0.000 1.021 495 Y HN 0.023 nan 8.280 nan 0.000 0.536 496 T N -3.512 111.027 114.554 -0.025 0.000 2.887 496 T HA 0.431 4.769 4.350 -0.019 0.000 0.292 496 T C -1.169 173.500 174.700 -0.052 0.000 1.087 496 T CA -1.161 60.927 62.100 -0.020 0.000 1.009 496 T CB 2.658 71.498 68.868 -0.046 0.000 1.203 496 T HN -0.227 nan 8.240 nan 0.000 0.518 497 D N 0.986 121.374 120.400 -0.021 0.000 2.256 497 D HA 0.489 5.118 4.640 -0.019 0.000 0.246 497 D C -0.245 176.049 176.300 -0.011 0.000 1.042 497 D CA -0.406 53.580 54.000 -0.023 0.000 0.841 497 D CB 2.053 42.847 40.800 -0.010 0.000 1.223 497 D HN 0.471 nan 8.370 nan 0.000 0.470 498 L N 1.420 122.636 121.223 -0.012 0.000 2.375 498 L HA 0.367 4.696 4.340 -0.019 0.000 0.271 498 L C 0.488 177.355 176.870 -0.005 0.000 1.107 498 L CA -0.158 54.681 54.840 -0.001 0.000 0.806 498 L CB 0.836 42.896 42.059 0.001 0.000 1.146 498 L HN 0.120 nan 8.230 nan 0.000 0.447 499 K N 0.987 121.387 120.400 -0.001 0.000 2.535 499 K HA 0.406 4.714 4.320 -0.019 0.000 0.250 499 K C -1.421 175.155 176.600 -0.041 0.000 0.948 499 K CA -0.493 55.781 56.287 -0.022 0.000 0.796 499 K CB 1.871 34.358 32.500 -0.022 0.000 1.216 499 K HN 0.486 nan 8.250 nan 0.000 0.432 500 T N 4.935 119.458 114.554 -0.052 0.000 2.749 500 T HA 0.435 4.773 4.350 -0.019 0.000 0.287 500 T C -0.092 174.538 174.700 -0.116 0.000 0.970 500 T CA -0.414 61.654 62.100 -0.053 0.000 0.980 500 T CB 0.221 69.078 68.868 -0.019 0.000 0.924 500 T HN 0.396 nan 8.240 nan 0.000 0.456 501 I N 2.872 123.270 120.570 -0.287 0.000 2.404 501 I HA 0.670 4.828 4.170 -0.019 0.000 0.293 501 I C 0.138 176.099 176.117 -0.260 0.000 0.992 501 I CA -0.899 60.167 61.300 -0.388 0.000 1.149 501 I CB 1.509 38.996 38.000 -0.856 0.000 1.315 501 I HN 0.620 nan 8.210 nan 0.000 0.446 502 A N 7.237 129.973 122.820 -0.141 0.000 2.386 502 A HA 0.957 5.266 4.320 -0.019 0.000 0.311 502 A C -1.152 176.432 177.584 0.000 0.000 1.068 502 A CA -0.482 51.438 52.037 -0.196 0.000 0.743 502 A CB 1.582 20.350 19.000 -0.388 0.000 1.258 502 A HN 0.650 nan 8.150 nan 0.000 0.429 503 L N 0.242 121.498 121.223 0.054 0.000 2.526 503 L HA 0.802 5.130 4.340 -0.019 0.000 0.263 503 L C -3.079 173.649 176.870 -0.238 0.000 0.943 503 L CA -1.685 53.152 54.840 -0.005 0.000 0.859 503 L CB 1.969 44.032 42.059 0.007 0.000 1.313 503 L HN 0.378 nan 8.230 nan 0.000 0.406 504 P HA 0.298 nan 4.420 nan 0.000 0.278 504 P C 0.015 176.994 177.300 -0.536 0.000 1.238 504 P CA -0.372 62.018 63.100 -1.184 0.000 0.794 504 P CB 1.873 32.779 31.700 -1.323 0.000 0.955 505 L N 1.000 121.960 121.223 -0.439 0.000 2.529 505 L HA 0.164 4.493 4.340 -0.019 0.000 0.223 505 L C 1.349 178.104 176.870 -0.193 0.000 1.113 505 L CA 0.465 55.170 54.840 -0.225 0.000 0.861 505 L CB -0.301 41.677 42.059 -0.136 0.000 1.012 505 L HN 0.495 nan 8.230 nan 0.000 0.461 506 R N -1.177 119.174 120.500 -0.248 0.000 2.710 506 R HA 0.475 4.803 4.340 -0.019 0.000 0.270 506 R C -2.975 173.211 176.300 -0.190 0.000 1.021 506 R CA -1.944 54.056 56.100 -0.167 0.000 0.889 506 R CB 0.090 30.323 30.300 -0.112 0.000 1.243 506 R HN -0.327 nan 8.270 nan 0.000 0.464 507 P HA 0.019 nan 4.420 nan 0.000 0.256 507 P C -2.087 175.172 177.300 -0.068 0.000 1.173 507 P CA -0.154 62.893 63.100 -0.088 0.000 0.768 507 P CB 0.083 31.758 31.700 -0.040 0.000 0.758 508 P HA 0.172 nan 4.420 nan 0.000 0.281 508 P C -0.917 176.458 177.300 0.124 0.000 1.264 508 P CA -0.443 62.678 63.100 0.035 0.000 0.824 508 P CB 0.761 32.490 31.700 0.049 0.000 1.092 509 H N 0.284 119.415 119.070 0.102 0.000 2.723 509 H HA 0.365 4.909 4.556 -0.019 0.000 0.294 509 H C -0.919 174.468 175.328 0.099 0.000 1.079 509 H CA -0.294 55.805 56.048 0.086 0.000 1.411 509 H CB -0.083 29.729 29.762 0.084 0.000 1.439 509 H HN -0.046 nan 8.280 nan 0.000 0.474 510 V N 8.445 128.130 119.914 -0.381 0.000 2.370 510 V HA 0.262 4.370 4.120 -0.019 0.000 0.279 510 V C -1.926 173.877 176.094 -0.485 0.000 1.029 510 V CA -1.928 60.191 62.300 -0.301 0.000 0.870 510 V CB 1.046 32.800 31.823 -0.115 0.000 0.984 510 V HN 0.869 nan 8.190 nan 0.000 0.451 511 P HA 0.039 nan 4.420 nan 0.000 0.262 511 P C -0.469 176.834 177.300 0.004 0.000 1.182 511 P CA 0.019 63.042 63.100 -0.128 0.000 0.761 511 P CB 0.301 32.020 31.700 0.031 0.000 0.795 512 K N 3.441 123.880 120.400 0.065 0.000 2.339 512 K HA 0.339 4.648 4.320 -0.019 0.000 0.286 512 K C -0.474 176.232 176.600 0.178 0.000 1.050 512 K CA 0.162 56.508 56.287 0.098 0.000 0.956 512 K CB -0.112 32.432 32.500 0.074 0.000 0.990 512 K HN 0.394 nan 8.250 nan 0.000 0.475 513 F N -0.094 119.850 119.950 -0.010 0.000 2.539 513 F HA 0.360 4.876 4.527 -0.018 0.000 0.318 513 F C 0.904 176.702 175.800 -0.003 0.000 1.135 513 F CA -0.160 57.836 58.000 -0.005 0.000 0.915 513 F CB 2.049 41.044 39.000 -0.010 0.000 1.176 513 F HN 0.746 nan 8.300 nan 0.000 0.440 514 G N 3.570 112.314 108.800 -0.093 0.000 2.176 514 G HA2 -0.232 3.717 3.960 -0.019 0.000 0.252 514 G HA3 -0.232 3.717 3.960 -0.019 0.000 0.252 514 G C -0.352 174.544 174.900 -0.007 0.000 1.024 514 G CA 0.682 45.768 45.100 -0.024 0.000 0.755 514 G HN 0.913 nan 8.290 nan 0.000 0.507 515 K N 0.000 120.386 120.400 -0.023 0.000 2.780 515 K HA 0.000 4.309 4.320 -0.019 0.000 0.191 515 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 515 K CB 0.000 32.510 32.500 0.016 0.000 1.064 515 K HN 0.000 nan 8.250 nan 0.000 0.543