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 2xq6_1_C DATA FIRST_RESID 7 DATA SEQUENCE PPPIADEPLT VNTGIYLIEC YSLDDKAETF KVNAFLSLSW KDRRLAFDPV DATA SEQUENCE RSGVRVKTYE PEAIWIPEIR FVNVENARDA DVVDISVSPD GTVQYLERFS DATA SEQUENCE ARVLSPLDFR RYPFDSQTLH IYLIVRSVDT RNIVLAVDLE KVGKNDDVFL DATA SEQUENCE TGWDIESFTA VVKPANFALE DRLESKLDYQ LRISRQYFSY IPNIILPMLF DATA SEQUENCE ILFISWTAFW STSYEANVTL VVSTLIAHIA FNILVETNLP KTPYMTYTGA DATA SEQUENCE IIFMIYLFYF VAVIEVTVQH YLKVESQPAR AASITRASRI AFPVVFLLAN DATA SEQUENCE IILAFLFFGF 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.178 177.300 -0.204 0.000 1.155 7 P CA 0.000 63.134 63.100 0.057 0.000 0.800 7 P CB 0.000 31.756 31.700 0.094 0.000 0.726 8 P HA 0.191 nan 4.420 nan 0.000 0.271 8 P C -2.337 174.464 177.300 -0.832 0.000 1.218 8 P CA -1.285 61.011 63.100 -1.340 0.000 0.780 8 P CB -0.220 30.968 31.700 -0.854 0.000 0.901 9 P HA 0.151 nan 4.420 nan 0.000 0.269 9 P C 0.280 177.410 177.300 -0.283 0.000 1.263 9 P CA 0.014 62.871 63.100 -0.406 0.000 0.813 9 P CB -0.103 31.435 31.700 -0.270 0.000 0.868 10 I N 2.523 122.976 120.570 -0.195 0.000 3.022 10 I HA -0.026 4.151 4.170 0.011 0.000 0.290 10 I C 1.261 177.318 176.117 -0.101 0.000 1.212 10 I CA 0.312 61.530 61.300 -0.136 0.000 1.377 10 I CB -0.379 37.565 38.000 -0.094 0.000 1.417 10 I HN 0.358 nan 8.210 nan 0.000 0.540 11 A N 5.820 128.580 122.820 -0.101 0.000 2.452 11 A HA 0.520 4.846 4.320 0.011 0.000 0.285 11 A C 0.491 178.045 177.584 -0.050 0.000 1.209 11 A CA -0.495 51.501 52.037 -0.069 0.000 0.940 11 A CB 0.753 19.709 19.000 -0.073 0.000 1.440 11 A HN 0.682 nan 8.150 nan 0.000 0.480 12 D N -1.276 119.102 120.400 -0.036 0.000 2.489 12 D HA 0.211 4.858 4.640 0.011 0.000 0.231 12 D C -0.227 176.057 176.300 -0.027 0.000 1.114 12 D CA 0.418 54.401 54.000 -0.029 0.000 0.842 12 D CB 0.843 41.631 40.800 -0.021 0.000 1.133 12 D HN 0.427 nan 8.370 nan 0.000 0.506 13 E N 0.011 120.195 120.200 -0.027 0.000 2.460 13 E HA 0.375 4.732 4.350 0.011 0.000 0.277 13 E C -2.649 173.935 176.600 -0.027 0.000 1.010 13 E CA -1.939 54.446 56.400 -0.024 0.000 0.838 13 E CB 0.751 30.442 29.700 -0.016 0.000 1.448 13 E HN -0.293 nan 8.360 nan 0.000 0.462 14 P HA 0.012 nan 4.420 nan 0.000 0.254 14 P C -0.240 177.055 177.300 -0.009 0.000 1.186 14 P CA -0.012 63.076 63.100 -0.021 0.000 0.868 14 P CB -0.235 31.456 31.700 -0.016 0.000 0.856 15 L N 4.337 125.551 121.223 -0.015 0.000 2.534 15 L HA 0.108 4.454 4.340 0.011 0.000 0.271 15 L C 0.188 177.083 176.870 0.042 0.000 1.178 15 L CA 0.880 55.728 54.840 0.013 0.000 0.907 15 L CB -0.134 41.918 42.059 -0.011 0.000 1.164 15 L HN 0.185 nan 8.230 nan 0.000 0.482 16 T N 4.895 119.489 114.554 0.067 0.000 2.884 16 T HA 0.398 4.755 4.350 0.011 0.000 0.298 16 T C -0.332 174.452 174.700 0.140 0.000 0.998 16 T CA -0.246 61.902 62.100 0.080 0.000 1.124 16 T CB 0.639 69.548 68.868 0.067 0.000 0.931 16 T HN 0.456 nan 8.240 nan 0.000 0.531 17 V N 5.902 125.891 119.914 0.124 0.000 2.417 17 V HA 0.372 4.499 4.120 0.011 0.000 0.291 17 V C 0.048 176.236 176.094 0.156 0.000 1.024 17 V CA -1.040 61.367 62.300 0.179 0.000 0.861 17 V CB 1.704 33.583 31.823 0.094 0.000 0.985 17 V HN 0.780 nan 8.190 nan 0.000 0.436 18 N N 3.346 122.164 118.700 0.196 0.000 2.457 18 N HA 0.337 5.084 4.740 0.011 0.000 0.250 18 N C 0.194 175.805 175.510 0.168 0.000 0.982 18 N CA -0.157 52.984 53.050 0.152 0.000 0.941 18 N CB 2.035 40.598 38.487 0.126 0.000 1.120 18 N HN 0.848 nan 8.380 nan 0.000 0.505 19 T N -0.916 113.735 114.554 0.161 0.000 2.849 19 T HA 0.827 5.184 4.350 0.011 0.000 0.276 19 T C 0.524 175.357 174.700 0.221 0.000 0.971 19 T CA -0.817 61.399 62.100 0.193 0.000 0.949 19 T CB 1.791 70.783 68.868 0.207 0.000 1.093 19 T HN 0.447 nan 8.240 nan 0.000 0.545 20 G N -0.145 108.792 108.800 0.228 0.000 2.318 20 G HA2 0.460 4.426 3.960 0.011 0.000 0.306 20 G HA3 0.460 4.426 3.960 0.011 0.000 0.306 20 G C -1.585 173.404 174.900 0.148 0.000 1.696 20 G CA -0.963 44.268 45.100 0.218 0.000 0.905 20 G HN 0.862 nan 8.290 nan 0.000 0.700 21 I N 1.857 122.467 120.570 0.068 0.000 2.439 21 I HA 0.287 4.463 4.170 0.011 0.000 0.285 21 I C -1.142 175.157 176.117 0.303 0.000 1.021 21 I CA -0.874 60.516 61.300 0.149 0.000 1.091 21 I CB 2.267 40.222 38.000 -0.075 0.000 1.242 21 I HN 0.584 nan 8.210 nan 0.000 0.439 22 Y N 7.495 127.958 120.300 0.273 0.000 2.931 22 Y HA 0.419 4.976 4.550 0.011 0.000 0.330 22 Y C 0.080 176.046 175.900 0.110 0.000 1.115 22 Y CA -0.623 57.614 58.100 0.228 0.000 1.283 22 Y CB 0.431 39.066 38.460 0.292 0.000 1.215 22 Y HN 0.395 nan 8.280 nan 0.000 0.534 23 L N 6.754 127.986 121.223 0.015 0.000 2.771 23 L HA -0.187 4.160 4.340 0.011 0.000 0.278 23 L C 0.980 177.728 176.870 -0.204 0.000 1.175 23 L CA 0.751 55.537 54.840 -0.090 0.000 0.973 23 L CB 0.101 42.105 42.059 -0.091 0.000 1.286 23 L HN 0.753 nan 8.230 nan 0.000 0.481 24 I N 0.982 121.457 120.570 -0.158 0.000 2.556 24 I HA 0.043 4.219 4.170 0.011 0.000 0.251 24 I C 0.939 177.015 176.117 -0.069 0.000 1.105 24 I CA 0.869 62.093 61.300 -0.127 0.000 1.436 24 I CB 0.155 38.020 38.000 -0.224 0.000 1.139 24 I HN 0.559 nan 8.210 nan 0.000 0.438 25 E N -0.191 119.990 120.200 -0.033 0.000 2.293 25 E HA 0.420 4.777 4.350 0.011 0.000 0.270 25 E C -1.682 175.029 176.600 0.185 0.000 0.879 25 E CA -0.453 56.002 56.400 0.092 0.000 0.756 25 E CB 2.749 32.503 29.700 0.090 0.000 1.208 25 E HN -0.018 nan 8.360 nan 0.000 0.428 26 C N 3.129 122.580 119.300 0.250 0.000 2.482 26 C HA 0.807 5.274 4.460 0.011 0.000 0.317 26 C C -1.388 173.789 174.990 0.312 0.000 1.197 26 C CA -0.519 58.611 59.018 0.187 0.000 1.432 26 C CB -0.203 27.553 27.740 0.026 0.000 2.062 26 C HN 0.734 nan 8.230 nan 0.000 0.471 27 Y N 0.060 120.366 120.300 0.010 0.000 2.677 27 Y HA 0.597 5.153 4.550 0.011 0.000 0.334 27 Y C 0.243 176.134 175.900 -0.016 0.000 1.196 27 Y CA -0.857 57.216 58.100 -0.044 0.000 1.059 27 Y CB 0.482 38.914 38.460 -0.047 0.000 1.315 27 Y HN 0.467 nan 8.280 nan 0.000 0.455 28 S N 0.979 116.729 115.700 0.084 0.000 3.524 28 S HA -0.223 4.254 4.470 0.011 0.000 0.377 28 S C -0.452 174.155 174.600 0.012 0.000 0.949 28 S CA 0.621 58.850 58.200 0.050 0.000 1.264 28 S CB -1.087 62.171 63.200 0.096 0.000 0.918 28 S HN 0.721 nan 8.310 nan 0.000 0.517 29 L N 1.945 123.168 121.223 0.001 0.000 2.418 29 L HA 0.232 4.579 4.340 0.011 0.000 0.274 29 L C 0.252 177.177 176.870 0.091 0.000 1.135 29 L CA 0.086 54.917 54.840 -0.015 0.000 0.870 29 L CB 0.506 42.400 42.059 -0.274 0.000 1.154 29 L HN 0.180 nan 8.230 nan 0.000 0.462 30 D N 3.647 124.107 120.400 0.100 0.000 2.493 30 D HA 0.105 4.752 4.640 0.011 0.000 0.235 30 D C 0.615 177.021 176.300 0.177 0.000 1.117 30 D CA -0.297 53.778 54.000 0.125 0.000 0.930 30 D CB 1.067 41.916 40.800 0.082 0.000 1.010 30 D HN 0.620 nan 8.370 nan 0.000 0.514 31 D N 1.636 122.195 120.400 0.264 0.000 2.133 31 D HA -0.209 4.438 4.640 0.011 0.000 0.192 31 D C 1.836 178.296 176.300 0.266 0.000 1.001 31 D CA 1.161 55.407 54.000 0.410 0.000 0.844 31 D CB 0.468 41.536 40.800 0.447 0.000 0.944 31 D HN 0.253 nan 8.370 nan 0.000 0.447 32 K N 0.086 120.544 120.400 0.097 0.000 2.002 32 K HA -0.022 4.305 4.320 0.011 0.000 0.209 32 K C 2.038 178.675 176.600 0.061 0.000 1.048 32 K CA 1.234 57.530 56.287 0.015 0.000 0.930 32 K CB -0.285 32.205 32.500 -0.016 0.000 0.714 32 K HN 0.157 nan 8.250 nan 0.000 0.438 33 A N 0.749 123.615 122.820 0.076 0.000 2.123 33 A HA -0.049 4.278 4.320 0.011 0.000 0.214 33 A C -0.072 177.570 177.584 0.098 0.000 1.152 33 A CA 0.483 52.561 52.037 0.069 0.000 0.728 33 A CB -0.067 18.962 19.000 0.048 0.000 0.814 33 A HN 0.463 nan 8.150 nan 0.000 0.464 34 E N 0.292 120.578 120.200 0.143 0.000 2.257 34 E HA -0.156 4.201 4.350 0.011 0.000 0.217 34 E C -0.063 176.610 176.600 0.121 0.000 1.248 34 E CA 0.647 57.139 56.400 0.153 0.000 0.691 34 E CB -2.574 27.225 29.700 0.164 0.000 1.185 34 E HN 0.819 nan 8.360 nan 0.000 0.377 35 T N -1.811 112.814 114.554 0.117 0.000 2.841 35 T HA 0.828 5.185 4.350 0.011 0.000 0.296 35 T C -0.690 174.118 174.700 0.179 0.000 1.166 35 T CA -0.876 61.291 62.100 0.111 0.000 1.007 35 T CB 2.210 71.091 68.868 0.022 0.000 1.253 35 T HN 0.440 nan 8.240 nan 0.000 0.511 36 F N -1.396 118.472 119.950 -0.138 0.000 2.654 36 F HA 0.839 5.373 4.527 0.011 0.000 0.308 36 F C -1.407 174.222 175.800 -0.286 0.000 1.108 36 F CA -1.380 56.487 58.000 -0.222 0.000 0.957 36 F CB 1.289 40.124 39.000 -0.275 0.000 1.309 36 F HN 0.709 nan 8.300 nan 0.000 0.446 37 K N 1.690 121.781 120.400 -0.516 0.000 2.110 37 K HA 0.777 5.104 4.320 0.011 0.000 0.263 37 K C -1.535 174.517 176.600 -0.912 0.000 0.975 37 K CA -1.197 54.614 56.287 -0.793 0.000 0.895 37 K CB 2.343 34.310 32.500 -0.887 0.000 1.060 37 K HN 0.648 nan 8.250 nan 0.000 0.448 38 V N 2.529 122.070 119.914 -0.622 0.000 2.733 38 V HA 0.347 4.474 4.120 0.011 0.000 0.306 38 V C -1.737 174.224 176.094 -0.222 0.000 1.084 38 V CA -0.721 61.385 62.300 -0.324 0.000 0.905 38 V CB 1.998 33.723 31.823 -0.162 0.000 1.010 38 V HN 0.809 nan 8.190 nan 0.000 0.424 39 N N 4.621 123.271 118.700 -0.083 0.000 2.408 39 N HA 0.890 5.637 4.740 0.011 0.000 0.280 39 N C -0.684 174.599 175.510 -0.378 0.000 1.002 39 N CA 0.397 53.312 53.050 -0.226 0.000 0.907 39 N CB 1.962 40.427 38.487 -0.037 0.000 1.161 39 N HN 1.138 nan 8.380 nan 0.000 0.488 40 A N 2.080 124.486 122.820 -0.690 0.000 2.601 40 A HA 0.585 4.912 4.320 0.011 0.000 0.291 40 A C -1.534 175.847 177.584 -0.338 0.000 1.075 40 A CA -0.617 51.118 52.037 -0.504 0.000 0.671 40 A CB 0.470 19.263 19.000 -0.344 0.000 1.277 40 A HN 0.396 nan 8.150 nan 0.000 0.417 41 F N -0.076 119.912 119.950 0.062 0.000 2.382 41 F HA 0.597 5.131 4.527 0.012 0.000 0.331 41 F C 0.207 176.220 175.800 0.356 0.000 1.121 41 F CA -0.708 57.395 58.000 0.171 0.000 1.183 41 F CB 1.536 40.637 39.000 0.169 0.000 1.207 41 F HN 0.364 nan 8.300 nan 0.000 0.555 42 L N 2.456 124.029 121.223 0.583 0.000 2.377 42 L HA 0.460 4.807 4.340 0.011 0.000 0.270 42 L C -0.827 176.218 176.870 0.293 0.000 0.991 42 L CA -0.263 54.850 54.840 0.455 0.000 0.851 42 L CB 1.023 43.373 42.059 0.484 0.000 1.218 42 L HN 0.429 nan 8.230 nan 0.000 0.420 43 S N 6.217 122.059 115.700 0.236 0.000 2.438 43 S HA 0.760 5.236 4.470 0.011 0.000 0.293 43 S C -0.278 174.471 174.600 0.249 0.000 1.141 43 S CA -0.525 57.783 58.200 0.180 0.000 1.080 43 S CB 0.716 63.985 63.200 0.114 0.000 0.978 43 S HN 0.540 nan 8.310 nan 0.000 0.479 44 L N 2.361 123.797 121.223 0.356 0.000 2.303 44 L HA 0.857 5.204 4.340 0.011 0.000 0.266 44 L C -0.015 177.053 176.870 0.330 0.000 1.011 44 L CA -0.634 54.422 54.840 0.359 0.000 0.818 44 L CB 2.062 44.352 42.059 0.386 0.000 1.326 44 L HN 0.795 nan 8.230 nan 0.000 0.435 45 S N -0.232 115.685 115.700 0.360 0.000 2.558 45 S HA 0.729 5.206 4.470 0.011 0.000 0.277 45 S C -1.851 172.976 174.600 0.379 0.000 1.143 45 S CA -0.898 57.426 58.200 0.207 0.000 0.865 45 S CB 1.316 64.541 63.200 0.043 0.000 1.102 45 S HN 0.794 nan 8.310 nan 0.000 0.454 46 W N 0.904 122.240 121.300 0.060 0.000 3.153 46 W HA 0.674 5.340 4.660 0.011 0.000 0.316 46 W C -1.759 174.786 176.519 0.043 0.000 1.255 46 W CA -0.982 56.401 57.345 0.063 0.000 1.192 46 W CB 0.636 30.164 29.460 0.114 0.000 1.400 46 W HN 0.893 nan 8.180 nan 0.000 0.568 47 K N 1.789 122.311 120.400 0.204 0.000 2.262 47 K HA 0.312 4.639 4.320 0.011 0.000 0.282 47 K C -0.857 175.849 176.600 0.178 0.000 1.066 47 K CA -0.296 56.036 56.287 0.075 0.000 0.901 47 K CB 1.573 34.099 32.500 0.043 0.000 1.089 47 K HN 0.445 nan 8.250 nan 0.000 0.476 48 D N 4.666 125.114 120.400 0.080 0.000 2.634 48 D HA 0.084 4.731 4.640 0.011 0.000 0.318 48 D C 1.009 177.317 176.300 0.012 0.000 1.226 48 D CA -0.634 53.442 54.000 0.127 0.000 0.899 48 D CB 0.444 41.385 40.800 0.234 0.000 1.025 48 D HN 0.712 nan 8.370 nan 0.000 0.501 49 R N 0.576 121.076 120.500 0.001 0.000 2.294 49 R HA -0.180 4.167 4.340 0.011 0.000 0.250 49 R C 1.636 177.928 176.300 -0.013 0.000 1.181 49 R CA 0.663 56.754 56.100 -0.015 0.000 1.016 49 R CB -0.355 29.940 30.300 -0.008 0.000 0.869 49 R HN 0.148 nan 8.270 nan 0.000 0.476 50 R N 1.646 122.140 120.500 -0.010 0.000 2.237 50 R HA -0.007 4.340 4.340 0.011 0.000 0.219 50 R C 1.333 177.633 176.300 -0.001 0.000 1.080 50 R CA 1.013 57.109 56.100 -0.007 0.000 0.995 50 R CB 0.015 30.306 30.300 -0.014 0.000 0.875 50 R HN 0.504 nan 8.270 nan 0.000 0.462 51 L N -3.318 117.891 121.223 -0.022 0.000 3.347 51 L HA 0.597 4.944 4.340 0.011 0.000 0.306 51 L C -0.094 176.736 176.870 -0.066 0.000 1.301 51 L CA -0.797 54.031 54.840 -0.018 0.000 0.985 51 L CB 0.799 42.815 42.059 -0.071 0.000 1.400 51 L HN -0.187 nan 8.230 nan 0.000 0.601 52 A N 1.442 124.233 122.820 -0.050 0.000 2.507 52 A HA 0.425 4.752 4.320 0.011 0.000 0.235 52 A C 0.096 177.770 177.584 0.149 0.000 1.070 52 A CA 0.361 52.372 52.037 -0.043 0.000 0.768 52 A CB -0.008 18.994 19.000 0.002 0.000 1.011 52 A HN 0.678 nan 8.150 nan 0.000 0.502 53 F N 0.041 120.012 119.950 0.034 0.000 2.453 53 F HA 0.343 4.877 4.527 0.011 0.000 0.382 53 F C -0.393 175.421 175.800 0.023 0.000 1.495 53 F CA -1.697 56.326 58.000 0.039 0.000 1.071 53 F CB -1.674 37.364 39.000 0.064 0.000 1.577 53 F HN 0.709 nan 8.300 nan 0.000 0.508 54 D N 0.724 121.280 120.400 0.260 0.000 3.142 54 D HA -0.216 4.431 4.640 0.011 0.000 0.221 54 D C -1.752 174.509 176.300 -0.066 0.000 1.193 54 D CA 0.636 54.678 54.000 0.070 0.000 0.900 54 D CB -0.945 39.871 40.800 0.028 0.000 0.886 54 D HN 0.329 nan 8.370 nan 0.000 0.399 55 P HA -0.349 nan 4.420 nan 0.000 0.214 55 P C 1.644 178.869 177.300 -0.124 0.000 1.164 55 P CA 1.576 64.613 63.100 -0.106 0.000 0.942 55 P CB 0.029 31.730 31.700 0.003 0.000 0.791 56 V N 1.130 121.005 119.914 -0.064 0.000 2.255 56 V HA -0.238 3.889 4.120 0.011 0.000 0.247 56 V C 2.838 178.890 176.094 -0.069 0.000 1.051 56 V CA 2.126 64.392 62.300 -0.057 0.000 1.018 56 V CB -1.294 30.510 31.823 -0.031 0.000 0.641 56 V HN 0.041 nan 8.190 nan 0.000 0.445 57 R N 1.361 121.823 120.500 -0.062 0.000 2.154 57 R HA -0.108 4.239 4.340 0.011 0.000 0.248 57 R C 1.094 177.347 176.300 -0.078 0.000 1.155 57 R CA 1.620 57.687 56.100 -0.056 0.000 0.979 57 R CB -0.708 29.569 30.300 -0.038 0.000 0.869 57 R HN 0.733 nan 8.270 nan 0.000 0.452 58 S N -3.024 112.598 115.700 -0.129 0.000 2.625 58 S HA 0.545 5.022 4.470 0.011 0.000 0.271 58 S C 0.615 175.087 174.600 -0.213 0.000 1.161 58 S CA -0.247 57.864 58.200 -0.148 0.000 0.820 58 S CB 1.918 65.034 63.200 -0.139 0.000 1.137 58 S HN 0.341 nan 8.310 nan 0.000 0.470 59 G N 0.834 109.528 108.800 -0.177 0.000 2.698 59 G HA2 -0.157 3.809 3.960 0.011 0.000 0.346 59 G HA3 -0.157 3.809 3.960 0.011 0.000 0.346 59 G C 0.503 175.296 174.900 -0.178 0.000 1.287 59 G CA 2.508 47.498 45.100 -0.183 0.000 0.990 59 G HN 2.268 nan 8.290 nan 0.000 0.545 60 V N -3.987 115.798 119.914 -0.215 0.000 3.069 60 V HA 0.767 4.894 4.120 0.011 0.000 0.312 60 V C 1.537 177.564 176.094 -0.113 0.000 1.369 60 V CA 0.548 62.767 62.300 -0.134 0.000 1.047 60 V CB 1.059 32.837 31.823 -0.074 0.000 1.098 60 V HN 0.938 nan 8.190 nan 0.000 0.473 61 R N -0.522 119.966 120.500 -0.021 0.000 2.094 61 R HA 0.010 4.357 4.340 0.011 0.000 0.239 61 R C 0.020 176.432 176.300 0.186 0.000 1.137 61 R CA 2.301 58.432 56.100 0.052 0.000 0.943 61 R CB -0.105 30.216 30.300 0.034 0.000 0.850 61 R HN 0.685 nan 8.270 nan 0.000 0.433 62 V N 0.464 120.487 119.914 0.181 0.000 2.808 62 V HA 0.204 4.330 4.120 0.011 0.000 0.308 62 V C -1.250 174.984 176.094 0.234 0.000 1.099 62 V CA -1.073 61.396 62.300 0.281 0.000 0.920 62 V CB 1.863 33.752 31.823 0.111 0.000 1.014 62 V HN 0.081 nan 8.190 nan 0.000 0.425 63 K N 1.958 122.577 120.400 0.366 0.000 2.240 63 K HA 0.514 4.840 4.320 0.011 0.000 0.271 63 K C -0.234 176.326 176.600 -0.067 0.000 1.018 63 K CA 0.100 56.476 56.287 0.149 0.000 0.874 63 K CB 1.384 34.066 32.500 0.302 0.000 1.098 63 K HN 0.715 nan 8.250 nan 0.000 0.458 64 T N 4.696 119.172 114.554 -0.130 0.000 2.761 64 T HA 0.241 4.597 4.350 0.011 0.000 0.296 64 T C -0.833 173.741 174.700 -0.209 0.000 0.934 64 T CA 0.230 62.272 62.100 -0.096 0.000 1.091 64 T CB -0.131 68.705 68.868 -0.053 0.000 0.896 64 T HN 0.389 nan 8.240 nan 0.000 0.515 65 Y N 1.506 121.833 120.300 0.045 0.000 2.602 65 Y HA 0.559 5.115 4.550 0.011 0.000 0.330 65 Y C 0.611 176.546 175.900 0.058 0.000 1.114 65 Y CA -1.185 56.949 58.100 0.056 0.000 1.182 65 Y CB 1.298 39.796 38.460 0.064 0.000 1.305 65 Y HN 0.443 nan 8.280 nan 0.000 0.502 66 E N 1.137 121.501 120.200 0.273 0.000 2.222 66 E HA 0.333 4.689 4.350 0.011 0.000 0.272 66 E C -2.012 174.690 176.600 0.171 0.000 0.982 66 E CA -2.330 54.175 56.400 0.175 0.000 0.842 66 E CB 1.337 31.114 29.700 0.129 0.000 1.144 66 E HN 0.173 nan 8.360 nan 0.000 0.397 67 P HA -0.233 nan 4.420 nan 0.000 0.217 67 P C 0.511 177.857 177.300 0.076 0.000 1.151 67 P CA 1.359 64.531 63.100 0.119 0.000 0.849 67 P CB 0.209 31.974 31.700 0.109 0.000 0.787 68 E N -0.210 120.035 120.200 0.076 0.000 2.153 68 E HA -0.150 4.207 4.350 0.011 0.000 0.194 68 E C 1.957 178.596 176.600 0.066 0.000 0.988 68 E CA 1.472 57.908 56.400 0.060 0.000 0.811 68 E CB -1.232 28.505 29.700 0.061 0.000 0.746 68 E HN 0.197 nan 8.360 nan 0.000 0.466 69 A N 2.269 125.143 122.820 0.090 0.000 1.835 69 A HA -0.039 4.287 4.320 0.011 0.000 0.215 69 A C 1.462 179.038 177.584 -0.013 0.000 1.199 69 A CA 0.763 52.842 52.037 0.069 0.000 0.615 69 A CB -0.404 18.705 19.000 0.182 0.000 0.838 69 A HN 0.126 nan 8.150 nan 0.000 0.444 70 I N -2.150 118.396 120.570 -0.041 0.000 2.823 70 I HA 0.100 4.276 4.170 0.011 0.000 0.290 70 I C 0.149 176.344 176.117 0.130 0.000 1.091 70 I CA -1.360 59.935 61.300 -0.008 0.000 1.365 70 I CB -0.163 37.847 38.000 0.018 0.000 1.427 70 I HN 0.593 nan 8.210 nan 0.000 0.583 71 W N 6.630 127.951 121.300 0.035 0.000 2.304 71 W HA 0.465 5.132 4.660 0.011 0.000 0.313 71 W C -0.593 175.941 176.519 0.026 0.000 1.323 71 W CA -0.290 57.062 57.345 0.012 0.000 1.223 71 W CB 0.473 29.923 29.460 -0.018 0.000 1.237 71 W HN 0.232 nan 8.180 nan 0.000 0.535 72 I N 6.909 126.839 120.570 -1.066 0.000 2.545 72 I HA 0.400 4.577 4.170 0.011 0.000 0.292 72 I C -2.446 172.635 176.117 -1.727 0.000 1.040 72 I CA -2.713 57.870 61.300 -1.196 0.000 1.068 72 I CB 1.339 38.999 38.000 -0.567 0.000 1.251 72 I HN 0.272 nan 8.210 nan 0.000 0.424 73 P HA 0.271 nan 4.420 nan 0.000 0.281 73 P C -0.750 176.153 177.300 -0.661 0.000 1.252 73 P CA -0.222 62.177 63.100 -1.169 0.000 0.778 73 P CB 0.517 31.712 31.700 -0.842 0.000 0.895 74 E N 2.887 122.823 120.200 -0.441 0.000 2.081 74 E HA 0.130 4.487 4.350 0.011 0.000 0.270 74 E C -0.163 176.326 176.600 -0.184 0.000 1.180 74 E CA -0.129 56.109 56.400 -0.269 0.000 0.926 74 E CB 0.056 29.648 29.700 -0.181 0.000 1.035 74 E HN 0.291 nan 8.360 nan 0.000 0.418 75 I N 4.731 125.203 120.570 -0.165 0.000 2.307 75 I HA 0.173 4.350 4.170 0.011 0.000 0.287 75 I C 0.311 176.413 176.117 -0.025 0.000 1.054 75 I CA -0.270 60.970 61.300 -0.100 0.000 1.218 75 I CB 0.317 38.258 38.000 -0.097 0.000 1.398 75 I HN 0.313 nan 8.210 nan 0.000 0.475 76 R N 4.881 125.372 120.500 -0.015 0.000 2.474 76 R HA 0.540 4.887 4.340 0.011 0.000 0.295 76 R C -0.871 175.477 176.300 0.080 0.000 0.980 76 R CA -0.693 55.440 56.100 0.056 0.000 0.934 76 R CB 1.413 31.723 30.300 0.017 0.000 1.101 76 R HN 0.125 nan 8.270 nan 0.000 0.469 77 F N 0.874 120.780 119.950 -0.072 0.000 2.384 77 F HA 0.094 4.628 4.527 0.011 0.000 0.338 77 F C 1.418 177.221 175.800 0.006 0.000 1.103 77 F CA -0.440 57.535 58.000 -0.041 0.000 1.157 77 F CB 1.213 40.154 39.000 -0.097 0.000 1.167 77 F HN 0.244 nan 8.300 nan 0.000 0.529 78 V N 2.029 122.058 119.914 0.192 0.000 2.283 78 V HA -0.206 3.921 4.120 0.011 0.000 0.239 78 V C 0.902 177.074 176.094 0.130 0.000 1.035 78 V CA 1.505 63.872 62.300 0.111 0.000 1.018 78 V CB -0.619 31.222 31.823 0.031 0.000 0.658 78 V HN 0.801 nan 8.190 nan 0.000 0.459 79 N N 0.881 119.724 118.700 0.239 0.000 3.303 79 N HA 0.297 5.044 4.740 0.011 0.000 0.304 79 N C -0.929 174.661 175.510 0.133 0.000 1.302 79 N CA -0.115 53.049 53.050 0.190 0.000 1.213 79 N CB 0.368 39.028 38.487 0.288 0.000 1.481 79 N HN 0.242 nan 8.380 nan 0.000 0.546 80 V N 0.649 120.616 119.914 0.088 0.000 2.735 80 V HA 0.160 4.286 4.120 0.011 0.000 0.310 80 V C 1.052 177.144 176.094 -0.004 0.000 1.061 80 V CA -0.846 61.467 62.300 0.021 0.000 0.913 80 V CB 1.922 33.742 31.823 -0.006 0.000 1.005 80 V HN 0.405 nan 8.190 nan 0.000 0.428 81 E N 2.487 122.670 120.200 -0.029 0.000 2.023 81 E HA -0.150 4.207 4.350 0.011 0.000 0.196 81 E C 0.173 176.759 176.600 -0.023 0.000 1.003 81 E CA 1.499 57.884 56.400 -0.025 0.000 0.809 81 E CB 0.159 29.837 29.700 -0.035 0.000 0.755 81 E HN 0.749 nan 8.360 nan 0.000 0.449 82 N N -1.152 117.527 118.700 -0.035 0.000 2.453 82 N HA 0.406 5.152 4.740 0.011 0.000 0.290 82 N C -1.184 174.305 175.510 -0.034 0.000 1.250 82 N CA -0.380 52.652 53.050 -0.030 0.000 0.815 82 N CB 1.515 39.985 38.487 -0.028 0.000 1.381 82 N HN 0.057 nan 8.380 nan 0.000 0.510 83 A N 1.344 124.150 122.820 -0.024 0.000 2.558 83 A HA -0.079 4.247 4.320 0.011 0.000 0.262 83 A C 0.168 177.725 177.584 -0.043 0.000 1.049 83 A CA 0.309 52.332 52.037 -0.024 0.000 0.804 83 A CB -0.624 18.368 19.000 -0.013 0.000 0.957 83 A HN 0.595 nan 8.150 nan 0.000 0.520 84 R N 2.646 123.098 120.500 -0.081 0.000 2.644 84 R HA -0.036 4.311 4.340 0.011 0.000 0.265 84 R C -0.485 175.789 176.300 -0.042 0.000 0.985 84 R CA 0.118 56.139 56.100 -0.132 0.000 1.097 84 R CB 0.415 30.555 30.300 -0.267 0.000 0.931 84 R HN 0.629 nan 8.270 nan 0.000 0.419 85 D N 1.373 121.771 120.400 -0.003 0.000 2.772 85 D HA 0.264 4.911 4.640 0.011 0.000 0.273 85 D C -0.945 175.404 176.300 0.080 0.000 1.233 85 D CA -0.215 53.803 54.000 0.031 0.000 0.984 85 D CB 0.415 41.224 40.800 0.014 0.000 1.000 85 D HN 0.598 nan 8.370 nan 0.000 0.514 86 A N 1.827 124.713 122.820 0.110 0.000 2.312 86 A HA 0.557 4.884 4.320 0.011 0.000 0.326 86 A C -0.356 177.298 177.584 0.117 0.000 1.172 86 A CA -0.659 51.474 52.037 0.160 0.000 0.821 86 A CB 1.093 20.237 19.000 0.240 0.000 1.166 86 A HN 0.229 nan 8.150 nan 0.000 0.493 87 D N 0.819 121.285 120.400 0.109 0.000 2.350 87 D HA 0.460 5.107 4.640 0.011 0.000 0.245 87 D C -0.454 175.892 176.300 0.077 0.000 1.036 87 D CA -0.154 53.895 54.000 0.081 0.000 0.848 87 D CB 1.933 42.769 40.800 0.060 0.000 1.307 87 D HN 0.190 nan 8.370 nan 0.000 0.469 88 V N 2.246 122.192 119.914 0.054 0.000 2.530 88 V HA 0.076 4.203 4.120 0.011 0.000 0.282 88 V C 1.275 177.339 176.094 -0.050 0.000 1.048 88 V CA -0.216 62.075 62.300 -0.015 0.000 0.997 88 V CB 1.684 33.523 31.823 0.027 0.000 0.987 88 V HN 0.408 nan 8.190 nan 0.000 0.477 89 V N 2.748 122.582 119.914 -0.133 0.000 2.581 89 V HA 0.196 4.323 4.120 0.011 0.000 0.240 89 V C 0.275 176.291 176.094 -0.130 0.000 1.054 89 V CA 1.325 63.557 62.300 -0.112 0.000 1.076 89 V CB 0.573 32.312 31.823 -0.141 0.000 0.748 89 V HN 1.052 nan 8.190 nan 0.000 0.474 90 D N -2.020 118.266 120.400 -0.189 0.000 2.663 90 D HA 0.415 5.062 4.640 0.011 0.000 0.233 90 D C -1.480 174.754 176.300 -0.111 0.000 1.240 90 D CA -0.290 53.636 54.000 -0.122 0.000 0.774 90 D CB 1.589 42.320 40.800 -0.115 0.000 1.443 90 D HN 0.061 nan 8.370 nan 0.000 0.441 91 I N 1.438 121.999 120.570 -0.015 0.000 2.499 91 I HA 0.443 4.620 4.170 0.011 0.000 0.288 91 I C -0.690 175.454 176.117 0.045 0.000 1.048 91 I CA -0.601 60.731 61.300 0.052 0.000 1.062 91 I CB 2.112 40.209 38.000 0.161 0.000 1.238 91 I HN 0.110 nan 8.210 nan 0.000 0.426 92 S N 4.803 120.508 115.700 0.009 0.000 2.707 92 S HA 0.424 4.900 4.470 0.011 0.000 0.303 92 S C -0.470 174.108 174.600 -0.037 0.000 1.132 92 S CA -0.507 57.694 58.200 0.002 0.000 1.046 92 S CB 2.014 65.201 63.200 -0.022 0.000 1.004 92 S HN 0.273 nan 8.310 nan 0.000 0.483 93 V N 3.483 123.394 119.914 -0.005 0.000 2.385 93 V HA 0.345 4.472 4.120 0.011 0.000 0.269 93 V C 0.804 176.733 176.094 -0.275 0.000 1.043 93 V CA -0.263 61.952 62.300 -0.141 0.000 0.906 93 V CB 1.364 33.150 31.823 -0.062 0.000 0.995 93 V HN 0.887 nan 8.190 nan 0.000 0.467 94 S N 6.658 122.206 115.700 -0.255 0.000 2.589 94 S HA 0.199 4.675 4.470 0.011 0.000 0.265 94 S C -1.307 173.041 174.600 -0.421 0.000 1.342 94 S CA -0.726 57.348 58.200 -0.211 0.000 1.005 94 S CB 1.038 64.161 63.200 -0.129 0.000 0.909 94 S HN 0.603 nan 8.310 nan 0.000 0.555 95 P HA -0.053 nan 4.420 nan 0.000 0.217 95 P C 0.638 177.890 177.300 -0.080 0.000 1.151 95 P CA 1.036 64.114 63.100 -0.037 0.000 0.828 95 P CB -0.167 31.719 31.700 0.309 0.000 0.788 96 D N -1.215 119.146 120.400 -0.065 0.000 2.392 96 D HA -0.007 4.640 4.640 0.011 0.000 0.228 96 D C 1.366 177.615 176.300 -0.085 0.000 1.003 96 D CA 1.059 55.030 54.000 -0.048 0.000 0.917 96 D CB -1.166 39.616 40.800 -0.031 0.000 0.890 96 D HN 0.267 nan 8.370 nan 0.000 0.532 97 G N -1.290 107.409 108.800 -0.169 0.000 2.144 97 G HA2 -0.234 3.733 3.960 0.011 0.000 0.218 97 G HA3 -0.234 3.733 3.960 0.011 0.000 0.218 97 G C 0.248 175.028 174.900 -0.200 0.000 0.988 97 G CA 0.119 45.116 45.100 -0.173 0.000 0.659 97 G HN 0.480 nan 8.290 nan 0.000 0.522 98 T N 1.053 115.479 114.554 -0.213 0.000 2.794 98 T HA 0.509 4.866 4.350 0.011 0.000 0.296 98 T C 0.576 175.063 174.700 -0.355 0.000 0.949 98 T CA 0.042 61.995 62.100 -0.246 0.000 1.101 98 T CB 1.390 70.166 68.868 -0.154 0.000 0.905 98 T HN 0.486 nan 8.240 nan 0.000 0.516 99 V N 5.500 125.060 119.914 -0.590 0.000 2.532 99 V HA 0.452 4.579 4.120 0.011 0.000 0.295 99 V C -0.041 175.751 176.094 -0.503 0.000 1.041 99 V CA -0.868 61.020 62.300 -0.686 0.000 0.926 99 V CB 1.797 32.826 31.823 -1.323 0.000 0.992 99 V HN 0.687 nan 8.190 nan 0.000 0.457 100 Q N 3.163 122.799 119.800 -0.273 0.000 2.339 100 Q HA 0.401 4.748 4.340 0.011 0.000 0.268 100 Q C -1.561 174.432 176.000 -0.011 0.000 1.027 100 Q CA -0.388 55.344 55.803 -0.118 0.000 0.759 100 Q CB 2.496 31.181 28.738 -0.087 0.000 1.244 100 Q HN 0.804 nan 8.270 nan 0.000 0.464 101 Y N 2.889 123.152 120.300 -0.063 0.000 2.446 101 Y HA 0.643 5.200 4.550 0.011 0.000 0.338 101 Y C -1.545 174.361 175.900 0.011 0.000 1.055 101 Y CA -1.088 57.023 58.100 0.018 0.000 1.101 101 Y CB 1.230 39.782 38.460 0.154 0.000 1.221 101 Y HN 0.559 nan 8.280 nan 0.000 0.460 102 L N 5.960 126.771 121.223 -0.685 0.000 2.562 102 L HA 0.389 4.736 4.340 0.011 0.000 0.266 102 L C -1.324 175.159 176.870 -0.644 0.000 0.949 102 L CA -0.209 54.304 54.840 -0.544 0.000 0.879 102 L CB 1.681 43.480 42.059 -0.433 0.000 1.278 102 L HN 0.838 nan 8.230 nan 0.000 0.404 103 E N 3.549 123.543 120.200 -0.344 0.000 2.396 103 E HA 0.630 4.987 4.350 0.011 0.000 0.251 103 E C -0.771 175.975 176.600 0.242 0.000 0.949 103 E CA -1.147 55.217 56.400 -0.060 0.000 0.834 103 E CB 1.622 31.395 29.700 0.121 0.000 1.309 103 E HN 0.392 nan 8.360 nan 0.000 0.405 104 R N 1.240 121.912 120.500 0.287 0.000 2.718 104 R HA 0.175 4.522 4.340 0.011 0.000 0.266 104 R C -1.283 175.097 176.300 0.134 0.000 1.776 104 R CA -0.388 55.895 56.100 0.304 0.000 1.567 104 R CB 0.151 30.637 30.300 0.310 0.000 1.336 104 R HN 0.563 nan 8.270 nan 0.000 0.619 105 F N 0.753 120.758 119.950 0.093 0.000 2.390 105 F HA 0.605 5.138 4.527 0.011 0.000 0.307 105 F C 0.041 175.815 175.800 -0.043 0.000 1.227 105 F CA -0.628 57.371 58.000 -0.002 0.000 1.179 105 F CB 0.839 39.798 39.000 -0.069 0.000 1.280 105 F HN 0.191 nan 8.300 nan 0.000 0.548 106 S N 0.222 115.911 115.700 -0.018 0.000 2.333 106 S HA 0.724 5.201 4.470 0.011 0.000 0.208 106 S C -1.045 173.547 174.600 -0.013 0.000 0.911 106 S CA -0.295 57.836 58.200 -0.115 0.000 1.075 106 S CB 0.125 63.286 63.200 -0.066 0.000 1.293 106 S HN 1.370 nan 8.310 nan 0.000 0.396 107 A N 2.864 125.670 122.820 -0.024 0.000 2.386 107 A HA 0.956 5.283 4.320 0.011 0.000 0.308 107 A C -0.105 177.347 177.584 -0.219 0.000 1.128 107 A CA -1.325 50.637 52.037 -0.124 0.000 0.789 107 A CB 1.260 20.133 19.000 -0.212 0.000 1.325 107 A HN 0.994 nan 8.150 nan 0.000 0.437 108 R N 0.483 120.851 120.500 -0.219 0.000 2.294 108 R HA 0.631 4.978 4.340 0.011 0.000 0.319 108 R C -1.288 174.827 176.300 -0.309 0.000 0.984 108 R CA -0.475 55.438 56.100 -0.311 0.000 0.861 108 R CB 0.842 31.012 30.300 -0.216 0.000 1.104 108 R HN 0.294 nan 8.270 nan 0.000 0.451 109 V N 4.139 123.738 119.914 -0.524 0.000 2.539 109 V HA 0.248 4.375 4.120 0.011 0.000 0.292 109 V C 0.311 176.295 176.094 -0.183 0.000 1.045 109 V CA -0.969 61.094 62.300 -0.395 0.000 0.945 109 V CB 1.476 32.882 31.823 -0.694 0.000 0.993 109 V HN 0.728 nan 8.190 nan 0.000 0.464 110 L N 3.750 124.967 121.223 -0.009 0.000 2.407 110 L HA 0.411 4.758 4.340 0.011 0.000 0.261 110 L C 0.399 177.360 176.870 0.152 0.000 1.108 110 L CA 0.290 55.169 54.840 0.067 0.000 0.995 110 L CB 0.704 42.797 42.059 0.057 0.000 1.349 110 L HN 0.805 nan 8.230 nan 0.000 0.423 111 S N 4.723 120.549 115.700 0.210 0.000 2.462 111 S HA 0.625 5.102 4.470 0.011 0.000 0.294 111 S C -2.416 172.265 174.600 0.135 0.000 1.144 111 S CA -1.475 56.855 58.200 0.217 0.000 1.088 111 S CB 1.216 64.562 63.200 0.244 0.000 1.009 111 S HN 0.303 nan 8.310 nan 0.000 0.484 112 P HA 0.352 nan 4.420 nan 0.000 0.274 112 P C -1.163 176.132 177.300 -0.008 0.000 1.231 112 P CA -0.453 62.693 63.100 0.078 0.000 0.790 112 P CB 0.572 32.327 31.700 0.092 0.000 0.951 113 L N 0.867 122.045 121.223 -0.074 0.000 2.341 113 L HA 0.504 4.851 4.340 0.011 0.000 0.267 113 L C 0.052 176.720 176.870 -0.337 0.000 1.009 113 L CA -0.729 53.937 54.840 -0.289 0.000 0.819 113 L CB 1.735 43.486 42.059 -0.514 0.000 1.323 113 L HN 0.229 nan 8.230 nan 0.000 0.425 114 D N 0.445 120.635 120.400 -0.351 0.000 2.454 114 D HA 0.314 4.961 4.640 0.011 0.000 0.225 114 D C -0.281 175.904 176.300 -0.191 0.000 1.081 114 D CA -0.204 53.658 54.000 -0.230 0.000 0.864 114 D CB 0.572 41.245 40.800 -0.211 0.000 1.040 114 D HN 0.282 nan 8.370 nan 0.000 0.517 115 F N 2.139 122.258 119.950 0.282 0.000 2.676 115 F HA 0.264 4.798 4.527 0.012 0.000 0.300 115 F C 2.193 178.178 175.800 0.310 0.000 1.160 115 F CA -0.341 57.849 58.000 0.316 0.000 1.401 115 F CB 0.140 39.295 39.000 0.259 0.000 1.037 115 F HN 0.282 nan 8.300 nan 0.000 0.522 116 R N 0.563 121.190 120.500 0.211 0.000 2.120 116 R HA -0.009 4.338 4.340 0.011 0.000 0.234 116 R C 1.166 177.367 176.300 -0.165 0.000 1.123 116 R CA 1.106 57.191 56.100 -0.024 0.000 0.975 116 R CB 0.071 30.198 30.300 -0.287 0.000 0.866 116 R HN 0.208 nan 8.270 nan 0.000 0.446 117 R N -0.347 120.101 120.500 -0.087 0.000 2.791 117 R HA 0.024 4.371 4.340 0.011 0.000 0.357 117 R C 0.235 176.676 176.300 0.235 0.000 1.173 117 R CA -0.280 55.768 56.100 -0.086 0.000 1.060 117 R CB 0.197 30.224 30.300 -0.455 0.000 1.406 117 R HN 0.173 nan 8.270 nan 0.000 0.580 118 Y N 3.671 124.127 120.300 0.260 0.000 1.891 118 Y HA -0.318 4.239 4.550 0.011 0.000 0.206 118 Y C -1.060 174.933 175.900 0.156 0.000 1.161 118 Y CA 2.462 60.748 58.100 0.309 0.000 0.966 118 Y CB -1.528 37.131 38.460 0.331 0.000 0.784 118 Y HN 0.098 nan 8.280 nan 0.000 0.549 119 P HA -0.051 nan 4.420 nan 0.000 0.225 119 P C 0.079 176.800 177.300 -0.965 0.000 1.156 119 P CA 1.513 63.991 63.100 -1.037 0.000 0.787 119 P CB -0.233 30.942 31.700 -0.876 0.000 0.802 120 F N 1.238 121.100 119.950 -0.147 0.000 2.550 120 F HA 0.258 4.792 4.527 0.011 0.000 0.312 120 F C 0.410 176.115 175.800 -0.157 0.000 1.256 120 F CA -1.170 56.731 58.000 -0.165 0.000 1.182 120 F CB -0.184 38.764 39.000 -0.087 0.000 1.383 120 F HN -0.126 nan 8.300 nan 0.000 0.541 121 D N -0.833 119.539 120.400 -0.048 0.000 2.342 121 D HA 0.455 5.101 4.640 0.011 0.000 0.243 121 D C -0.598 175.712 176.300 0.016 0.000 1.019 121 D CA -0.630 53.353 54.000 -0.030 0.000 0.864 121 D CB 2.078 42.903 40.800 0.043 0.000 1.315 121 D HN -0.037 nan 8.370 nan 0.000 0.468 122 S N 0.499 116.208 115.700 0.014 0.000 2.578 122 S HA 0.495 4.972 4.470 0.011 0.000 0.301 122 S C -0.773 173.853 174.600 0.043 0.000 1.091 122 S CA -0.682 57.561 58.200 0.071 0.000 1.032 122 S CB 1.380 64.593 63.200 0.021 0.000 1.064 122 S HN 0.367 nan 8.310 nan 0.000 0.508 123 Q N 1.043 120.872 119.800 0.047 0.000 2.433 123 Q HA 0.504 4.851 4.340 0.011 0.000 0.279 123 Q C -0.730 175.162 176.000 -0.181 0.000 1.105 123 Q CA -0.542 55.202 55.803 -0.099 0.000 0.815 123 Q CB 1.973 30.581 28.738 -0.216 0.000 1.403 123 Q HN 0.672 nan 8.270 nan 0.000 0.435 124 T N 1.248 115.666 114.554 -0.227 0.000 2.963 124 T HA 0.605 4.962 4.350 0.011 0.000 0.328 124 T C -0.607 173.827 174.700 -0.443 0.000 1.048 124 T CA -0.432 61.491 62.100 -0.295 0.000 1.033 124 T CB -0.237 68.505 68.868 -0.211 0.000 1.010 124 T HN 0.376 nan 8.240 nan 0.000 0.469 125 L N 4.577 125.498 121.223 -0.503 0.000 2.421 125 L HA 0.635 4.982 4.340 0.011 0.000 0.263 125 L C 0.495 177.061 176.870 -0.507 0.000 1.122 125 L CA -1.145 53.412 54.840 -0.472 0.000 0.804 125 L CB 0.843 42.490 42.059 -0.687 0.000 1.150 125 L HN 0.585 nan 8.230 nan 0.000 0.457 126 H N 1.860 120.926 119.070 -0.006 0.000 2.717 126 H HA 0.600 5.163 4.556 0.011 0.000 0.366 126 H C -0.919 174.342 175.328 -0.111 0.000 1.132 126 H CA -0.483 55.483 56.048 -0.137 0.000 1.180 126 H CB 2.717 32.301 29.762 -0.297 0.000 1.678 126 H HN 0.370 nan 8.280 nan 0.000 0.537 127 I N 1.688 122.208 120.570 -0.083 0.000 2.730 127 I HA 0.117 4.294 4.170 0.011 0.000 0.298 127 I C -0.424 175.556 176.117 -0.228 0.000 1.089 127 I CA -0.505 60.801 61.300 0.011 0.000 1.041 127 I CB 2.184 40.336 38.000 0.253 0.000 1.235 127 I HN 0.493 nan 8.210 nan 0.000 0.423 128 Y N 3.434 123.743 120.300 0.015 0.000 2.697 128 Y HA 0.332 4.889 4.550 0.011 0.000 0.268 128 Y C 0.129 175.924 175.900 -0.176 0.000 1.092 128 Y CA -0.069 58.009 58.100 -0.036 0.000 1.304 128 Y CB 0.254 38.723 38.460 0.016 0.000 1.446 128 Y HN 0.258 nan 8.280 nan 0.000 0.491 129 L N 1.479 122.539 121.223 -0.272 0.000 3.546 129 L HA -0.216 4.131 4.340 0.011 0.000 0.668 129 L C -0.363 176.480 176.870 -0.046 0.000 1.139 129 L CA 0.227 54.908 54.840 -0.264 0.000 1.122 129 L CB -2.105 39.793 42.059 -0.268 0.000 1.545 129 L HN 0.183 nan 8.230 nan 0.000 0.851 130 I N -1.506 119.051 120.570 -0.021 0.000 3.156 130 I HA 0.778 4.955 4.170 0.011 0.000 0.306 130 I C 0.537 176.645 176.117 -0.015 0.000 1.048 130 I CA -0.901 60.405 61.300 0.009 0.000 1.207 130 I CB 1.562 39.560 38.000 -0.003 0.000 1.456 130 I HN 0.115 nan 8.210 nan 0.000 0.616 131 V N 2.451 122.365 119.914 -0.000 0.000 2.697 131 V HA 0.377 4.504 4.120 0.011 0.000 0.296 131 V C -0.707 175.386 176.094 -0.002 0.000 1.140 131 V CA -0.486 61.801 62.300 -0.021 0.000 0.921 131 V CB 1.655 33.454 31.823 -0.040 0.000 1.036 131 V HN 0.896 nan 8.190 nan 0.000 0.438 132 R N 3.999 124.493 120.500 -0.008 0.000 2.459 132 R HA 0.702 5.049 4.340 0.011 0.000 0.281 132 R C 0.107 176.414 176.300 0.011 0.000 1.050 132 R CA -0.114 55.989 56.100 0.003 0.000 1.055 132 R CB 1.468 31.765 30.300 -0.005 0.000 1.045 132 R HN 0.831 nan 8.270 nan 0.000 0.495 133 S N 1.027 116.735 115.700 0.014 0.000 2.707 133 S HA 0.323 4.800 4.470 0.011 0.000 0.276 133 S C 0.421 175.028 174.600 0.012 0.000 1.179 133 S CA -1.000 57.208 58.200 0.013 0.000 0.992 133 S CB 1.832 65.034 63.200 0.004 0.000 1.030 133 S HN 0.486 nan 8.310 nan 0.000 0.554 134 V N 0.223 120.138 119.914 0.003 0.000 4.508 134 V HA 0.204 4.331 4.120 0.011 0.000 0.169 134 V C 0.631 176.712 176.094 -0.021 0.000 1.084 134 V CA 0.489 62.787 62.300 -0.002 0.000 1.371 134 V CB -0.430 31.401 31.823 0.013 0.000 1.878 134 V HN 0.961 nan 8.190 nan 0.000 0.506 135 D N -1.181 119.193 120.400 -0.043 0.000 2.453 135 D HA 0.092 4.739 4.640 0.011 0.000 0.256 135 D C 0.312 176.574 176.300 -0.063 0.000 1.152 135 D CA 0.370 54.341 54.000 -0.049 0.000 0.818 135 D CB 0.187 40.956 40.800 -0.052 0.000 1.259 135 D HN 0.413 nan 8.370 nan 0.000 0.531 136 T N 0.839 115.341 114.554 -0.087 0.000 2.875 136 T HA 0.489 4.846 4.350 0.011 0.000 0.284 136 T C 0.026 174.689 174.700 -0.061 0.000 0.995 136 T CA -0.869 61.177 62.100 -0.089 0.000 1.060 136 T CB 1.682 70.464 68.868 -0.145 0.000 0.967 136 T HN -0.082 nan 8.240 nan 0.000 0.476 137 R N 2.184 122.658 120.500 -0.044 0.000 2.531 137 R HA 0.377 4.724 4.340 0.011 0.000 0.273 137 R C -0.449 175.839 176.300 -0.021 0.000 1.070 137 R CA -0.611 55.473 56.100 -0.026 0.000 1.112 137 R CB 0.062 30.350 30.300 -0.021 0.000 1.049 137 R HN 0.607 nan 8.270 nan 0.000 0.508 138 N N 1.085 119.782 118.700 -0.005 0.000 2.443 138 N HA 0.397 5.144 4.740 0.011 0.000 0.269 138 N C -0.714 174.799 175.510 0.005 0.000 0.985 138 N CA -0.263 52.790 53.050 0.005 0.000 0.921 138 N CB 1.634 40.131 38.487 0.017 0.000 1.195 138 N HN 0.352 nan 8.380 nan 0.000 0.492 139 I N 2.554 123.129 120.570 0.008 0.000 2.354 139 I HA 0.352 4.529 4.170 0.011 0.000 0.292 139 I C 0.008 176.137 176.117 0.020 0.000 0.989 139 I CA -1.098 60.206 61.300 0.006 0.000 1.188 139 I CB 1.261 39.260 38.000 -0.001 0.000 1.342 139 I HN 0.222 nan 8.210 nan 0.000 0.457 140 V N 5.442 125.367 119.914 0.019 0.000 2.997 140 V HA 0.693 4.820 4.120 0.011 0.000 0.311 140 V C -0.283 175.830 176.094 0.031 0.000 1.066 140 V CA -0.616 61.704 62.300 0.034 0.000 1.039 140 V CB 1.901 33.744 31.823 0.033 0.000 1.081 140 V HN 0.676 nan 8.190 nan 0.000 0.467 141 L N 0.639 121.890 121.223 0.047 0.000 2.794 141 L HA 0.720 5.067 4.340 0.011 0.000 0.261 141 L C -0.512 176.388 176.870 0.050 0.000 0.989 141 L CA -0.550 54.308 54.840 0.029 0.000 0.900 141 L CB 2.025 44.097 42.059 0.021 0.000 1.473 141 L HN 1.044 nan 8.230 nan 0.000 0.414 142 A N 1.603 124.435 122.820 0.019 0.000 2.306 142 A HA 0.723 5.050 4.320 0.011 0.000 0.314 142 A C -0.887 176.726 177.584 0.048 0.000 1.164 142 A CA -0.390 51.673 52.037 0.045 0.000 0.822 142 A CB 1.210 20.182 19.000 -0.047 0.000 1.130 142 A HN 0.328 nan 8.150 nan 0.000 0.496 143 V N 3.276 123.238 119.914 0.080 0.000 2.294 143 V HA 0.157 4.283 4.120 0.011 0.000 0.272 143 V C -0.174 175.959 176.094 0.064 0.000 1.027 143 V CA -0.478 61.860 62.300 0.063 0.000 0.823 143 V CB 0.849 32.712 31.823 0.068 0.000 1.030 143 V HN 0.917 nan 8.190 nan 0.000 0.457 144 D N 3.549 123.973 120.400 0.040 0.000 2.390 144 D HA -0.044 4.603 4.640 0.011 0.000 0.235 144 D C 1.541 177.872 176.300 0.051 0.000 1.040 144 D CA 0.673 54.694 54.000 0.035 0.000 0.923 144 D CB 0.447 41.252 40.800 0.009 0.000 0.886 144 D HN 0.505 nan 8.370 nan 0.000 0.532 145 L N -0.180 121.078 121.223 0.058 0.000 2.298 145 L HA 0.027 4.374 4.340 0.011 0.000 0.209 145 L C 1.838 178.763 176.870 0.091 0.000 1.084 145 L CA 0.673 55.550 54.840 0.063 0.000 0.816 145 L CB 0.136 42.221 42.059 0.042 0.000 0.967 145 L HN -0.206 nan 8.230 nan 0.000 0.460 146 E N -0.300 119.960 120.200 0.101 0.000 2.474 146 E HA -0.064 4.293 4.350 0.011 0.000 0.194 146 E C 1.745 178.465 176.600 0.201 0.000 1.041 146 E CA 0.121 56.606 56.400 0.141 0.000 0.874 146 E CB 0.315 30.085 29.700 0.115 0.000 0.914 146 E HN 0.087 nan 8.360 nan 0.000 0.498 147 K N 0.771 121.263 120.400 0.154 0.000 2.354 147 K HA 0.012 4.339 4.320 0.011 0.000 0.194 147 K C 1.198 177.816 176.600 0.029 0.000 1.038 147 K CA 0.577 56.932 56.287 0.112 0.000 1.052 147 K CB 0.551 33.110 32.500 0.098 0.000 0.861 147 K HN 0.143 nan 8.250 nan 0.000 0.535 148 V N -0.066 119.911 119.914 0.104 0.000 3.440 148 V HA 0.102 4.229 4.120 0.011 0.000 0.274 148 V C 1.015 177.186 176.094 0.129 0.000 1.207 148 V CA 0.396 62.758 62.300 0.103 0.000 1.183 148 V CB -1.835 30.065 31.823 0.127 0.000 0.837 148 V HN 0.191 nan 8.190 nan 0.000 0.532 149 G N 1.349 110.238 108.800 0.149 0.000 2.138 149 G HA2 0.266 4.233 3.960 0.011 0.000 0.263 149 G HA3 0.266 4.233 3.960 0.011 0.000 0.263 149 G C -0.011 174.782 174.900 -0.178 0.000 1.103 149 G CA 0.415 45.436 45.100 -0.131 0.000 1.014 149 G HN 0.849 nan 8.290 nan 0.000 0.418 150 K N 2.550 122.529 120.400 -0.702 0.000 2.399 150 K HA -0.064 4.263 4.320 0.011 0.000 0.362 150 K C -0.606 175.771 176.600 -0.370 0.000 1.480 150 K CA -0.577 55.531 56.287 -0.299 0.000 1.220 150 K CB -0.382 32.124 32.500 0.010 0.000 1.430 150 K HN 0.598 nan 8.250 nan 0.000 0.456 151 N N 1.235 119.741 118.700 -0.323 0.000 2.288 151 N HA 0.044 4.791 4.740 0.011 0.000 0.237 151 N C -0.083 175.414 175.510 -0.023 0.000 1.311 151 N CA 0.038 53.048 53.050 -0.067 0.000 0.909 151 N CB 0.482 38.984 38.487 0.025 0.000 1.167 151 N HN 0.405 nan 8.380 nan 0.000 0.476 152 D N 0.144 120.556 120.400 0.019 0.000 2.413 152 D HA 0.068 4.715 4.640 0.011 0.000 0.237 152 D C -0.475 175.814 176.300 -0.019 0.000 1.171 152 D CA 0.535 54.538 54.000 0.004 0.000 0.839 152 D CB 0.055 40.865 40.800 0.017 0.000 0.950 152 D HN 0.382 nan 8.370 nan 0.000 0.499 153 D N -0.575 119.809 120.400 -0.027 0.000 2.525 153 D HA 0.019 4.666 4.640 0.011 0.000 0.231 153 D C 0.527 176.802 176.300 -0.043 0.000 1.216 153 D CA -0.011 53.956 54.000 -0.054 0.000 0.813 153 D CB 1.394 42.166 40.800 -0.047 0.000 1.108 153 D HN 0.006 nan 8.370 nan 0.000 0.524 154 V N 0.481 120.386 119.914 -0.016 0.000 2.814 154 V HA 0.027 4.154 4.120 0.011 0.000 0.307 154 V C 1.289 177.446 176.094 0.106 0.000 1.089 154 V CA 0.077 62.394 62.300 0.029 0.000 1.212 154 V CB 0.485 32.298 31.823 -0.017 0.000 0.912 154 V HN -0.002 nan 8.190 nan 0.000 0.497 155 F N 2.831 122.784 119.950 0.005 0.000 2.414 155 F HA 0.378 4.912 4.527 0.011 0.000 0.255 155 F C 0.939 176.765 175.800 0.043 0.000 1.032 155 F CA -0.346 57.670 58.000 0.027 0.000 1.049 155 F CB 0.317 39.344 39.000 0.046 0.000 1.140 155 F HN 0.500 nan 8.300 nan 0.000 0.643 156 L N 2.783 124.153 121.223 0.245 0.000 3.639 156 L HA -0.170 4.177 4.340 0.011 0.000 0.648 156 L C -0.222 176.699 176.870 0.086 0.000 1.130 156 L CA 0.683 55.558 54.840 0.058 0.000 1.057 156 L CB -2.203 39.867 42.059 0.019 0.000 1.428 156 L HN 0.505 nan 8.230 nan 0.000 0.829 157 T N -0.028 114.386 114.554 -0.233 0.000 2.849 157 T HA 0.391 4.748 4.350 0.011 0.000 0.289 157 T C 1.531 176.306 174.700 0.124 0.000 1.010 157 T CA 0.303 62.300 62.100 -0.171 0.000 1.161 157 T CB 0.687 69.350 68.868 -0.342 0.000 0.989 157 T HN 2.014 nan 8.240 nan 0.000 0.523 158 G N 1.757 110.607 108.800 0.083 0.000 2.155 158 G HA2 -0.215 3.751 3.960 0.011 0.000 0.257 158 G HA3 -0.215 3.751 3.960 0.011 0.000 0.257 158 G C -0.340 174.412 174.900 -0.246 0.000 0.983 158 G CA -0.108 44.962 45.100 -0.050 0.000 0.676 158 G HN 0.809 nan 8.290 nan 0.000 0.528 159 W N 0.396 121.674 121.300 -0.037 0.000 2.839 159 W HA 0.577 5.244 4.660 0.012 0.000 0.334 159 W C -0.509 175.985 176.519 -0.041 0.000 1.064 159 W CA -1.042 56.270 57.345 -0.055 0.000 1.236 159 W CB 1.213 30.628 29.460 -0.076 0.000 1.405 159 W HN -0.057 nan 8.180 nan 0.000 0.478 160 D N 2.918 123.407 120.400 0.149 0.000 2.304 160 D HA 0.344 4.990 4.640 0.011 0.000 0.250 160 D C -0.211 176.158 176.300 0.115 0.000 1.107 160 D CA 0.044 54.098 54.000 0.090 0.000 0.885 160 D CB 1.424 42.239 40.800 0.026 0.000 1.192 160 D HN 0.194 nan 8.370 nan 0.000 0.436 161 I N 1.868 122.478 120.570 0.065 0.000 2.354 161 I HA 0.104 4.280 4.170 0.011 0.000 0.292 161 I C 1.159 177.284 176.117 0.014 0.000 0.989 161 I CA -0.410 60.904 61.300 0.022 0.000 1.188 161 I CB 1.749 39.746 38.000 -0.005 0.000 1.342 161 I HN 0.210 nan 8.210 nan 0.000 0.457 162 E N 2.809 123.011 120.200 0.004 0.000 2.162 162 E HA 0.083 4.440 4.350 0.011 0.000 0.193 162 E C -0.285 176.325 176.600 0.017 0.000 0.953 162 E CA 0.565 56.971 56.400 0.011 0.000 0.849 162 E CB 0.497 30.203 29.700 0.010 0.000 0.810 162 E HN 0.704 nan 8.360 nan 0.000 0.470 163 S N -1.074 114.638 115.700 0.020 0.000 2.583 163 S HA 0.256 4.732 4.470 0.011 0.000 0.294 163 S C -1.265 173.417 174.600 0.137 0.000 1.121 163 S CA -0.856 57.382 58.200 0.063 0.000 0.910 163 S CB -0.376 62.853 63.200 0.048 0.000 1.102 163 S HN 0.149 nan 8.310 nan 0.000 0.451 164 F N 4.005 123.943 119.950 -0.019 0.000 2.334 164 F HA 0.554 5.088 4.527 0.012 0.000 0.367 164 F C 0.605 176.422 175.800 0.029 0.000 1.115 164 F CA -0.217 57.785 58.000 0.004 0.000 1.116 164 F CB 0.932 39.936 39.000 0.008 0.000 1.230 164 F HN 0.988 nan 8.300 nan 0.000 0.484 165 T N 2.369 117.033 114.554 0.183 0.000 2.718 165 T HA 0.930 5.287 4.350 0.011 0.000 0.267 165 T C -0.740 173.890 174.700 -0.117 0.000 0.957 165 T CA -0.977 61.108 62.100 -0.024 0.000 1.025 165 T CB 1.904 70.774 68.868 0.004 0.000 1.355 165 T HN 0.705 nan 8.240 nan 0.000 0.572 166 A N -0.078 122.633 122.820 -0.181 0.000 2.594 166 A HA 0.586 4.913 4.320 0.011 0.000 0.296 166 A C -0.976 176.466 177.584 -0.237 0.000 1.056 166 A CA -0.831 51.018 52.037 -0.314 0.000 0.693 166 A CB 1.129 19.641 19.000 -0.814 0.000 1.278 166 A HN 0.897 nan 8.150 nan 0.000 0.408 167 V N 4.017 123.816 119.914 -0.191 0.000 2.377 167 V HA 0.103 4.230 4.120 0.011 0.000 0.254 167 V C 1.977 177.995 176.094 -0.127 0.000 1.060 167 V CA 0.591 62.824 62.300 -0.111 0.000 1.068 167 V CB -0.302 31.493 31.823 -0.047 0.000 1.113 167 V HN 1.295 nan 8.190 nan 0.000 0.484 168 V N 2.826 122.674 119.914 -0.109 0.000 2.250 168 V HA -0.221 3.906 4.120 0.011 0.000 0.253 168 V C 1.202 177.254 176.094 -0.070 0.000 1.065 168 V CA 1.332 63.577 62.300 -0.091 0.000 1.039 168 V CB -0.706 31.079 31.823 -0.063 0.000 0.647 168 V HN 0.719 nan 8.190 nan 0.000 0.446 169 K N 2.965 123.330 120.400 -0.058 0.000 2.349 169 K HA 0.339 4.666 4.320 0.011 0.000 0.289 169 K C -2.143 174.423 176.600 -0.057 0.000 1.064 169 K CA -1.326 54.929 56.287 -0.052 0.000 0.947 169 K CB 0.590 33.060 32.500 -0.049 0.000 1.007 169 K HN 0.485 nan 8.250 nan 0.000 0.478 170 P HA 0.143 nan 4.420 nan 0.000 0.275 170 P C -1.061 176.175 177.300 -0.107 0.000 1.266 170 P CA -0.614 62.452 63.100 -0.057 0.000 0.793 170 P CB 0.729 32.404 31.700 -0.041 0.000 1.074 171 A N 1.301 124.028 122.820 -0.154 0.000 2.291 171 A HA 0.466 4.793 4.320 0.011 0.000 0.311 171 A C -0.528 176.764 177.584 -0.487 0.000 1.224 171 A CA -0.594 51.229 52.037 -0.356 0.000 0.821 171 A CB -0.184 18.540 19.000 -0.460 0.000 1.172 171 A HN 0.430 nan 8.150 nan 0.000 0.494 172 N N 1.922 120.373 118.700 -0.416 0.000 2.426 172 N HA 0.548 5.295 4.740 0.011 0.000 0.257 172 N C -0.996 174.291 175.510 -0.372 0.000 1.002 172 N CA 0.094 52.971 53.050 -0.288 0.000 0.942 172 N CB 0.464 38.868 38.487 -0.138 0.000 1.112 172 N HN 0.513 nan 8.380 nan 0.000 0.499 173 F N 0.384 120.312 119.950 -0.036 0.000 2.408 173 F HA 0.610 5.144 4.527 0.011 0.000 0.325 173 F C 0.921 176.702 175.800 -0.033 0.000 1.082 173 F CA -1.155 56.822 58.000 -0.039 0.000 1.032 173 F CB 0.964 39.935 39.000 -0.048 0.000 1.259 173 F HN 0.334 nan 8.300 nan 0.000 0.503 174 A N 2.495 125.439 122.820 0.206 0.000 2.412 174 A HA 0.602 4.929 4.320 0.011 0.000 0.334 174 A C -1.417 176.219 177.584 0.087 0.000 1.419 174 A CA -0.360 51.739 52.037 0.104 0.000 0.930 174 A CB 0.009 19.045 19.000 0.060 0.000 1.149 174 A HN 0.550 nan 8.150 nan 0.000 0.515 175 L N 2.176 123.435 121.223 0.061 0.000 2.384 175 L HA 0.431 4.778 4.340 0.011 0.000 0.261 175 L C -0.015 176.853 176.870 -0.004 0.000 1.024 175 L CA 0.215 55.058 54.840 0.005 0.000 0.899 175 L CB -0.394 41.644 42.059 -0.036 0.000 1.243 175 L HN 0.860 nan 8.230 nan 0.000 0.449 176 E N 2.816 123.012 120.200 -0.006 0.000 2.266 176 E HA -0.264 4.092 4.350 0.011 0.000 0.209 176 E C 0.032 176.630 176.600 -0.004 0.000 1.286 176 E CA 0.716 57.110 56.400 -0.009 0.000 0.677 176 E CB -1.068 28.622 29.700 -0.017 0.000 1.173 176 E HN 0.878 nan 8.360 nan 0.000 0.384 177 D N -0.889 119.511 120.400 -0.000 0.000 3.070 177 D HA -0.235 4.412 4.640 0.011 0.000 0.220 177 D C -0.228 176.072 176.300 0.001 0.000 1.176 177 D CA 1.872 55.872 54.000 -0.000 0.000 0.924 177 D CB -0.098 40.700 40.800 -0.004 0.000 1.124 177 D HN 0.402 nan 8.370 nan 0.000 0.411 178 R N -0.446 120.057 120.500 0.005 0.000 2.564 178 R HA 0.457 4.804 4.340 0.011 0.000 0.284 178 R C -1.085 175.227 176.300 0.020 0.000 1.031 178 R CA -1.060 55.045 56.100 0.008 0.000 0.904 178 R CB 1.286 31.588 30.300 0.003 0.000 1.199 178 R HN 0.058 nan 8.270 nan 0.000 0.443 179 L N 0.057 121.294 121.223 0.022 0.000 2.371 179 L HA 0.519 4.865 4.340 0.011 0.000 0.272 179 L C -0.357 176.542 176.870 0.048 0.000 1.124 179 L CA 0.219 55.084 54.840 0.041 0.000 0.816 179 L CB 0.776 42.849 42.059 0.024 0.000 1.129 179 L HN 0.557 nan 8.230 nan 0.000 0.448 180 E N 1.427 121.682 120.200 0.092 0.000 2.264 180 E HA 0.638 4.995 4.350 0.011 0.000 0.260 180 E C -1.087 175.586 176.600 0.122 0.000 0.961 180 E CA -1.009 55.449 56.400 0.096 0.000 0.834 180 E CB 1.906 31.664 29.700 0.097 0.000 1.230 180 E HN 0.691 nan 8.360 nan 0.000 0.412 181 S N 0.946 116.701 115.700 0.091 0.000 2.647 181 S HA 0.262 4.739 4.470 0.011 0.000 0.300 181 S C -1.254 173.399 174.600 0.088 0.000 1.129 181 S CA -0.757 57.479 58.200 0.061 0.000 1.029 181 S CB 0.605 63.815 63.200 0.015 0.000 1.007 181 S HN 0.409 nan 8.310 nan 0.000 0.484 182 K N 5.685 126.159 120.400 0.123 0.000 2.270 182 K HA 0.585 4.912 4.320 0.011 0.000 0.255 182 K C -1.416 175.262 176.600 0.129 0.000 0.936 182 K CA -0.658 55.727 56.287 0.163 0.000 0.809 182 K CB 0.972 33.663 32.500 0.317 0.000 1.131 182 K HN 0.628 nan 8.250 nan 0.000 0.427 183 L N 2.057 123.374 121.223 0.157 0.000 2.322 183 L HA 0.345 4.692 4.340 0.011 0.000 0.269 183 L C -0.707 176.294 176.870 0.218 0.000 1.012 183 L CA -0.936 53.978 54.840 0.123 0.000 0.815 183 L CB 1.881 43.990 42.059 0.082 0.000 1.295 183 L HN 0.710 nan 8.230 nan 0.000 0.438 184 D N 0.797 121.250 120.400 0.089 0.000 2.461 184 D HA 0.233 4.880 4.640 0.011 0.000 0.240 184 D C -1.303 174.981 176.300 -0.027 0.000 1.094 184 D CA -0.204 53.853 54.000 0.095 0.000 0.868 184 D CB 0.457 41.356 40.800 0.165 0.000 1.062 184 D HN 0.111 nan 8.370 nan 0.000 0.530 185 Y N 2.109 122.420 120.300 0.018 0.000 2.383 185 Y HA 0.281 4.838 4.550 0.011 0.000 0.344 185 Y C 0.660 176.689 175.900 0.215 0.000 0.986 185 Y CA -0.282 57.900 58.100 0.136 0.000 1.175 185 Y CB 1.124 39.721 38.460 0.228 0.000 1.152 185 Y HN 0.185 nan 8.280 nan 0.000 0.511 186 Q N 3.706 123.699 119.800 0.323 0.000 2.314 186 Q HA 0.355 4.702 4.340 0.011 0.000 0.259 186 Q C -1.356 174.766 176.000 0.203 0.000 0.951 186 Q CA -0.978 54.910 55.803 0.142 0.000 0.909 186 Q CB 1.767 30.537 28.738 0.053 0.000 1.236 186 Q HN 0.481 nan 8.270 nan 0.000 0.444 187 L N 3.881 125.048 121.223 -0.095 0.000 2.276 187 L HA 0.362 4.709 4.340 0.011 0.000 0.286 187 L C -0.913 175.794 176.870 -0.273 0.000 1.024 187 L CA -0.125 54.565 54.840 -0.250 0.000 0.826 187 L CB 0.804 42.551 42.059 -0.520 0.000 1.211 187 L HN 0.425 nan 8.230 nan 0.000 0.422 188 R N 6.423 126.826 120.500 -0.162 0.000 2.265 188 R HA 0.641 4.987 4.340 0.011 0.000 0.319 188 R C -0.750 175.478 176.300 -0.120 0.000 1.006 188 R CA -0.460 55.556 56.100 -0.140 0.000 0.880 188 R CB 1.247 31.507 30.300 -0.067 0.000 1.077 188 R HN 0.817 nan 8.270 nan 0.000 0.454 189 I N -1.590 118.912 120.570 -0.113 0.000 2.865 189 I HA 0.533 4.710 4.170 0.011 0.000 0.302 189 I C -0.356 175.863 176.117 0.170 0.000 1.140 189 I CA -0.910 60.392 61.300 0.003 0.000 1.021 189 I CB 2.449 40.389 38.000 -0.100 0.000 1.233 189 I HN 0.406 nan 8.210 nan 0.000 0.427 190 S N 3.429 119.277 115.700 0.246 0.000 2.503 190 S HA 0.576 5.052 4.470 0.011 0.000 0.301 190 S C -0.436 174.251 174.600 0.145 0.000 1.087 190 S CA -0.809 57.513 58.200 0.203 0.000 1.042 190 S CB 1.897 65.154 63.200 0.095 0.000 1.043 190 S HN 0.891 nan 8.310 nan 0.000 0.489 191 R N 2.045 122.411 120.500 -0.225 0.000 2.543 191 R HA 0.208 4.555 4.340 0.011 0.000 0.277 191 R C -0.166 175.838 176.300 -0.494 0.000 1.074 191 R CA -0.070 55.513 56.100 -0.860 0.000 1.076 191 R CB 0.325 29.928 30.300 -1.162 0.000 0.993 191 R HN 0.779 nan 8.270 nan 0.000 0.459 192 Q N 4.290 123.740 119.800 -0.582 0.000 2.837 192 Q HA 0.048 4.395 4.340 0.011 0.000 0.235 192 Q C -1.048 174.604 176.000 -0.580 0.000 1.348 192 Q CA -0.301 55.213 55.803 -0.481 0.000 0.990 192 Q CB -0.008 28.531 28.738 -0.332 0.000 1.570 192 Q HN 0.474 nan 8.270 nan 0.000 0.575 193 Y N -0.593 119.362 120.300 -0.573 0.000 2.497 193 Y HA 0.226 4.783 4.550 0.011 0.000 0.334 193 Y C 0.333 176.145 175.900 -0.147 0.000 1.199 193 Y CA -0.345 57.321 58.100 -0.724 0.000 1.425 193 Y CB 0.329 38.297 38.460 -0.820 0.000 1.291 193 Y HN 0.515 nan 8.280 nan 0.000 0.562 194 F N 0.301 120.142 119.950 -0.181 0.000 1.771 194 F HA -0.182 4.352 4.527 0.012 0.000 0.252 194 F C 1.677 177.520 175.800 0.072 0.000 1.272 194 F CA 0.909 58.871 58.000 -0.063 0.000 1.227 194 F CB -1.042 37.817 39.000 -0.236 0.000 2.086 194 F HN 0.416 nan 8.300 nan 0.000 0.104 195 S N 0.856 116.732 115.700 0.293 0.000 2.520 195 S HA -0.162 4.315 4.470 0.011 0.000 0.249 195 S C 1.369 176.053 174.600 0.140 0.000 0.983 195 S CA 1.484 59.790 58.200 0.177 0.000 0.958 195 S CB -0.952 62.418 63.200 0.284 0.000 0.750 195 S HN 0.571 nan 8.310 nan 0.000 0.527 196 Y N 0.891 121.116 120.300 -0.124 0.000 2.457 196 Y HA 0.286 4.843 4.550 0.012 0.000 0.292 196 Y C 1.889 177.711 175.900 -0.129 0.000 1.125 196 Y CA -0.654 57.367 58.100 -0.131 0.000 1.254 196 Y CB -0.489 37.842 38.460 -0.214 0.000 1.012 196 Y HN 0.283 nan 8.280 nan 0.000 0.555 197 I N 0.103 120.653 120.570 -0.033 0.000 2.260 197 I HA -0.102 4.075 4.170 0.011 0.000 0.237 197 I C -0.694 175.320 176.117 -0.172 0.000 1.075 197 I CA 0.663 61.899 61.300 -0.106 0.000 1.376 197 I CB -1.292 36.623 38.000 -0.141 0.000 1.107 197 I HN -0.051 nan 8.210 nan 0.000 0.420 198 P HA -0.026 nan 4.420 nan 0.000 0.234 198 P C 0.572 177.820 177.300 -0.086 0.000 1.167 198 P CA 1.249 64.259 63.100 -0.150 0.000 0.763 198 P CB 0.012 31.616 31.700 -0.159 0.000 0.835 199 N N -1.965 116.684 118.700 -0.084 0.000 2.382 199 N HA 0.155 4.902 4.740 0.011 0.000 0.200 199 N C 0.966 176.489 175.510 0.022 0.000 1.122 199 N CA 0.365 53.403 53.050 -0.020 0.000 0.870 199 N CB 0.843 39.309 38.487 -0.035 0.000 1.176 199 N HN 0.081 nan 8.380 nan 0.000 0.474 200 I N 0.242 120.765 120.570 -0.079 0.000 3.990 200 I HA 0.117 4.294 4.170 0.011 0.000 0.275 200 I C 1.793 177.757 176.117 -0.255 0.000 1.157 200 I CA 0.125 61.365 61.300 -0.100 0.000 1.338 200 I CB -0.240 37.712 38.000 -0.080 0.000 1.588 200 I HN -0.188 nan 8.210 nan 0.000 0.441 201 I N 1.546 122.015 120.570 -0.168 0.000 2.110 201 I HA -0.198 3.979 4.170 0.011 0.000 0.236 201 I C 2.735 178.658 176.117 -0.324 0.000 1.068 201 I CA 1.501 62.703 61.300 -0.164 0.000 1.333 201 I CB -0.991 36.995 38.000 -0.022 0.000 1.054 201 I HN 0.139 nan 8.210 nan 0.000 0.402 202 L N 0.689 121.700 121.223 -0.352 0.000 1.970 202 L HA -0.179 4.168 4.340 0.011 0.000 0.212 202 L C 0.110 176.505 176.870 -0.791 0.000 1.071 202 L CA 2.286 56.764 54.840 -0.602 0.000 0.751 202 L CB -2.370 39.384 42.059 -0.509 0.000 0.889 202 L HN 0.147 nan 8.230 nan 0.000 0.432 203 P HA -0.229 nan 4.420 nan 0.000 0.216 203 P C 1.918 178.778 177.300 -0.733 0.000 1.154 203 P CA 1.666 64.476 63.100 -0.484 0.000 0.865 203 P CB -0.055 31.442 31.700 -0.339 0.000 0.789 204 M N -1.709 117.326 119.600 -0.942 0.000 2.149 204 M HA -0.162 4.325 4.480 0.011 0.000 0.261 204 M C 1.948 177.926 176.300 -0.536 0.000 1.064 204 M CA 1.698 56.520 55.300 -0.797 0.000 1.102 204 M CB -0.557 31.688 32.600 -0.592 0.000 1.369 204 M HN -0.064 nan 8.290 nan 0.000 0.408 205 L N -1.089 119.765 121.223 -0.614 0.000 2.005 205 L HA -0.202 4.145 4.340 0.011 0.000 0.207 205 L C 2.204 178.478 176.870 -0.994 0.000 1.072 205 L CA 1.493 55.846 54.840 -0.811 0.000 0.744 205 L CB -0.648 40.980 42.059 -0.719 0.000 0.895 205 L HN 0.257 nan 8.230 nan 0.000 0.433 206 F N 0.548 120.133 119.950 -0.608 0.000 2.087 206 F HA -0.346 4.188 4.527 0.012 0.000 0.299 206 F C 2.516 178.103 175.800 -0.356 0.000 1.100 206 F CA 1.438 59.204 58.000 -0.390 0.000 1.226 206 F CB -0.497 38.392 39.000 -0.184 0.000 0.983 206 F HN 0.159 nan 8.300 nan 0.000 0.479 207 I N -1.032 119.463 120.570 -0.124 0.000 2.361 207 I HA -0.229 3.948 4.170 0.011 0.000 0.251 207 I C 2.230 178.206 176.117 -0.234 0.000 1.133 207 I CA 1.269 62.511 61.300 -0.098 0.000 1.413 207 I CB -0.625 37.374 38.000 -0.000 0.000 1.073 207 I HN 0.151 nan 8.210 nan 0.000 0.424 208 L N 0.382 121.321 121.223 -0.473 0.000 2.141 208 L HA -0.068 4.279 4.340 0.011 0.000 0.209 208 L C 2.113 178.384 176.870 -0.998 0.000 1.094 208 L CA 1.791 56.148 54.840 -0.805 0.000 0.763 208 L CB -0.599 40.877 42.059 -0.972 0.000 0.908 208 L HN 0.114 nan 8.230 nan 0.000 0.437 209 F N 0.026 119.586 119.950 -0.649 0.000 2.098 209 F HA -0.044 4.490 4.527 0.011 0.000 0.294 209 F C 2.395 177.998 175.800 -0.329 0.000 1.107 209 F CA 1.009 58.706 58.000 -0.505 0.000 1.234 209 F CB -1.191 37.756 39.000 -0.088 0.000 1.002 209 F HN -0.013 nan 8.300 nan 0.000 0.472 210 I N 0.014 120.560 120.570 -0.040 0.000 2.248 210 I HA -0.365 3.812 4.170 0.011 0.000 0.248 210 I C 2.686 178.724 176.117 -0.132 0.000 1.107 210 I CA 1.585 62.844 61.300 -0.068 0.000 1.373 210 I CB -0.808 37.160 38.000 -0.053 0.000 1.055 210 I HN 0.218 nan 8.210 nan 0.000 0.418 211 S N 2.025 117.562 115.700 -0.273 0.000 2.372 211 S HA -0.230 4.247 4.470 0.011 0.000 0.227 211 S C 1.399 175.866 174.600 -0.221 0.000 1.044 211 S CA 1.933 59.937 58.200 -0.327 0.000 1.050 211 S CB -0.533 62.213 63.200 -0.757 0.000 0.901 211 S HN 0.683 nan 8.310 nan 0.000 0.447 212 W N 0.748 121.860 121.300 -0.314 0.000 3.015 212 W HA 0.601 5.267 4.660 0.010 0.000 0.429 212 W C 1.188 177.456 176.519 -0.418 0.000 0.976 212 W CA -0.618 56.382 57.345 -0.574 0.000 2.086 212 W CB -1.443 27.695 29.460 -0.538 0.000 1.125 212 W HN 0.056 nan 8.180 nan 0.000 0.721 213 T N 1.167 115.736 114.554 0.026 0.000 3.051 213 T HA 0.025 4.381 4.350 0.011 0.000 0.269 213 T C 1.763 176.512 174.700 0.083 0.000 1.127 213 T CA 1.755 63.831 62.100 -0.038 0.000 1.107 213 T CB -0.111 68.716 68.868 -0.068 0.000 0.898 213 T HN 0.319 nan 8.240 nan 0.000 0.517 214 A N -0.679 122.130 122.820 -0.017 0.000 2.259 214 A HA 0.338 4.665 4.320 0.011 0.000 0.208 214 A C 1.481 179.199 177.584 0.222 0.000 1.201 214 A CA 0.001 52.072 52.037 0.058 0.000 0.824 214 A CB -0.696 18.301 19.000 -0.005 0.000 0.838 214 A HN 0.666 nan 8.150 nan 0.000 0.485 215 F N -2.117 118.061 119.950 0.380 0.000 2.569 215 F HA -0.012 4.521 4.527 0.010 0.000 0.295 215 F C 1.374 177.241 175.800 0.111 0.000 1.115 215 F CA -0.219 57.889 58.000 0.181 0.000 1.450 215 F CB 0.139 39.178 39.000 0.065 0.000 1.107 215 F HN 0.443 nan 8.300 nan 0.000 0.563 216 W N 1.117 122.500 121.300 0.139 0.000 3.213 216 W HA 0.300 4.966 4.660 0.009 0.000 0.430 216 W C 0.380 176.932 176.519 0.057 0.000 0.975 216 W CA -0.088 57.301 57.345 0.074 0.000 2.015 216 W CB 0.189 29.680 29.460 0.051 0.000 1.047 216 W HN -0.208 nan 8.180 nan 0.000 0.797 217 S N -0.856 114.992 115.700 0.246 0.000 2.564 217 S HA 0.414 4.891 4.470 0.011 0.000 0.274 217 S C 0.605 175.286 174.600 0.135 0.000 1.124 217 S CA -0.314 57.987 58.200 0.169 0.000 0.869 217 S CB 1.874 65.167 63.200 0.155 0.000 1.105 217 S HN -0.042 nan 8.310 nan 0.000 0.472 218 T N 1.557 116.178 114.554 0.112 0.000 3.034 218 T HA 0.142 4.498 4.350 0.011 0.000 0.248 218 T C 0.788 175.578 174.700 0.150 0.000 1.040 218 T CA 0.592 62.757 62.100 0.107 0.000 1.107 218 T CB -0.224 68.689 68.868 0.074 0.000 0.932 218 T HN 0.817 nan 8.240 nan 0.000 0.474 219 S N 1.700 117.483 115.700 0.139 0.000 2.516 219 S HA 0.125 4.602 4.470 0.011 0.000 0.282 219 S C 0.608 175.328 174.600 0.200 0.000 1.286 219 S CA -0.621 57.673 58.200 0.157 0.000 1.066 219 S CB 0.347 63.609 63.200 0.104 0.000 0.884 219 S HN 0.300 nan 8.310 nan 0.000 0.491 220 Y N 2.491 122.825 120.300 0.056 0.000 2.243 220 Y HA 0.034 4.588 4.550 0.007 0.000 0.293 220 Y C 2.341 178.224 175.900 -0.028 0.000 1.124 220 Y CA 1.533 59.615 58.100 -0.030 0.000 1.159 220 Y CB -0.353 37.963 38.460 -0.240 0.000 1.008 220 Y HN 0.797 nan 8.280 nan 0.000 0.527 221 E N 0.487 120.710 120.200 0.039 0.000 2.130 221 E HA -0.182 4.175 4.350 0.011 0.000 0.196 221 E C 1.854 178.420 176.600 -0.056 0.000 0.998 221 E CA 1.362 57.740 56.400 -0.037 0.000 0.806 221 E CB -0.312 29.403 29.700 0.025 0.000 0.738 221 E HN 0.476 nan 8.360 nan 0.000 0.459 222 A N -0.296 122.518 122.820 -0.009 0.000 2.308 222 A HA 0.109 4.436 4.320 0.011 0.000 0.217 222 A C 1.415 178.994 177.584 -0.009 0.000 1.216 222 A CA 0.041 52.075 52.037 -0.005 0.000 0.864 222 A CB 0.057 19.071 19.000 0.023 0.000 0.902 222 A HN 0.058 nan 8.150 nan 0.000 0.499 223 N N -0.607 118.079 118.700 -0.023 0.000 2.236 223 N HA 0.038 4.784 4.740 0.011 0.000 0.196 223 N C 1.472 176.927 175.510 -0.092 0.000 1.114 223 N CA 1.205 54.250 53.050 -0.008 0.000 0.859 223 N CB 0.746 39.287 38.487 0.090 0.000 0.982 223 N HN 0.420 nan 8.380 nan 0.000 0.493 224 V N -3.567 116.228 119.914 -0.197 0.000 2.690 224 V HA 0.097 4.224 4.120 0.011 0.000 0.240 224 V C 1.744 177.779 176.094 -0.098 0.000 1.078 224 V CA 0.940 63.121 62.300 -0.199 0.000 1.102 224 V CB -1.032 30.581 31.823 -0.350 0.000 0.800 224 V HN -0.042 nan 8.190 nan 0.000 0.479 225 T N 1.725 116.225 114.554 -0.090 0.000 2.932 225 T HA -0.107 4.250 4.350 0.011 0.000 0.269 225 T C 1.593 176.278 174.700 -0.025 0.000 1.131 225 T CA 1.980 64.053 62.100 -0.045 0.000 1.107 225 T CB -0.311 68.535 68.868 -0.036 0.000 0.824 225 T HN 0.298 nan 8.240 nan 0.000 0.552 226 L N 0.134 121.340 121.223 -0.028 0.000 2.471 226 L HA 0.150 4.497 4.340 0.011 0.000 0.186 226 L C 2.523 179.390 176.870 -0.006 0.000 1.191 226 L CA 0.928 55.758 54.840 -0.017 0.000 0.835 226 L CB -0.787 41.262 42.059 -0.017 0.000 1.092 226 L HN 0.104 nan 8.230 nan 0.000 0.495 227 V N -0.493 119.418 119.914 -0.006 0.000 2.407 227 V HA -0.191 3.936 4.120 0.011 0.000 0.248 227 V C 2.537 178.699 176.094 0.114 0.000 1.055 227 V CA 1.083 63.398 62.300 0.025 0.000 1.049 227 V CB -0.504 31.343 31.823 0.039 0.000 0.662 227 V HN 0.206 nan 8.190 nan 0.000 0.455 228 V N -0.374 119.579 119.914 0.065 0.000 2.323 228 V HA -0.187 3.940 4.120 0.011 0.000 0.244 228 V C 2.632 178.768 176.094 0.070 0.000 1.041 228 V CA 2.173 64.517 62.300 0.074 0.000 1.025 228 V CB -0.438 31.398 31.823 0.021 0.000 0.656 228 V HN 0.531 nan 8.190 nan 0.000 0.451 229 S N 0.266 115.991 115.700 0.042 0.000 2.402 229 S HA -0.233 4.244 4.470 0.011 0.000 0.233 229 S C 2.142 176.781 174.600 0.064 0.000 1.030 229 S CA 2.134 60.356 58.200 0.037 0.000 1.003 229 S CB -0.377 62.833 63.200 0.017 0.000 0.813 229 S HN 0.901 nan 8.310 nan 0.000 0.477 230 T N 0.206 114.824 114.554 0.107 0.000 2.851 230 T HA 0.050 4.406 4.350 0.011 0.000 0.262 230 T C 1.744 176.555 174.700 0.185 0.000 1.043 230 T CA 0.841 63.043 62.100 0.169 0.000 1.140 230 T CB -0.558 68.425 68.868 0.192 0.000 0.872 230 T HN 0.221 nan 8.240 nan 0.000 0.446 231 L N 1.057 122.388 121.223 0.180 0.000 2.043 231 L HA 0.055 4.402 4.340 0.011 0.000 0.212 231 L C 2.349 179.165 176.870 -0.091 0.000 1.075 231 L CA 1.328 56.048 54.840 -0.200 0.000 0.752 231 L CB -0.817 41.215 42.059 -0.044 0.000 0.891 231 L HN 0.328 nan 8.230 nan 0.000 0.432 232 I N -0.505 120.067 120.570 0.004 0.000 2.069 232 I HA -0.404 3.773 4.170 0.011 0.000 0.237 232 I C 2.527 178.649 176.117 0.008 0.000 1.053 232 I CA 1.639 62.945 61.300 0.010 0.000 1.311 232 I CB -0.662 37.347 38.000 0.014 0.000 1.030 232 I HN 0.395 nan 8.210 nan 0.000 0.398 233 A N -0.498 122.344 122.820 0.037 0.000 2.093 233 A HA -0.338 3.989 4.320 0.011 0.000 0.222 233 A C 2.043 179.719 177.584 0.153 0.000 1.162 233 A CA 2.355 54.440 52.037 0.079 0.000 0.655 233 A CB -1.084 17.994 19.000 0.129 0.000 0.805 233 A HN 0.652 nan 8.150 nan 0.000 0.461 234 H N -0.417 118.621 119.070 -0.054 0.000 2.372 234 H HA 0.069 4.632 4.556 0.011 0.000 0.301 234 H C 1.688 176.949 175.328 -0.112 0.000 1.065 234 H CA 1.702 57.671 56.048 -0.131 0.000 1.364 234 H CB -0.200 29.237 29.762 -0.543 0.000 1.406 234 H HN 0.431 nan 8.280 nan 0.000 0.521 235 I N 0.483 121.007 120.570 -0.076 0.000 2.335 235 I HA -0.254 3.923 4.170 0.011 0.000 0.251 235 I C 2.653 178.702 176.117 -0.113 0.000 1.129 235 I CA 1.002 62.277 61.300 -0.043 0.000 1.402 235 I CB -0.459 37.568 38.000 0.044 0.000 1.069 235 I HN 0.393 nan 8.210 nan 0.000 0.424 236 A N 0.648 123.378 122.820 -0.150 0.000 1.978 236 A HA -0.179 4.148 4.320 0.011 0.000 0.220 236 A C 2.040 179.350 177.584 -0.457 0.000 1.170 236 A CA 1.649 53.509 52.037 -0.295 0.000 0.636 236 A CB -0.831 17.952 19.000 -0.361 0.000 0.810 236 A HN 0.396 nan 8.150 nan 0.000 0.448 237 F N -0.667 119.141 119.950 -0.237 0.000 2.317 237 F HA 0.022 4.556 4.527 0.011 0.000 0.293 237 F C 2.126 177.760 175.800 -0.277 0.000 1.085 237 F CA 0.995 58.835 58.000 -0.267 0.000 1.390 237 F CB -0.463 38.349 39.000 -0.313 0.000 1.077 237 F HN 0.304 nan 8.300 nan 0.000 0.517 238 N N 1.007 119.588 118.700 -0.199 0.000 2.104 238 N HA -0.192 4.555 4.740 0.011 0.000 0.190 238 N C 1.682 177.158 175.510 -0.057 0.000 1.024 238 N CA 1.481 54.462 53.050 -0.115 0.000 0.853 238 N CB -0.275 38.205 38.487 -0.011 0.000 1.008 238 N HN 0.253 nan 8.380 nan 0.000 0.424 239 I N -0.570 119.951 120.570 -0.082 0.000 2.584 239 I HA -0.083 4.094 4.170 0.011 0.000 0.255 239 I C 1.752 177.809 176.117 -0.101 0.000 1.145 239 I CA 0.186 61.439 61.300 -0.078 0.000 1.462 239 I CB 0.040 37.993 38.000 -0.078 0.000 1.102 239 I HN 0.226 nan 8.210 nan 0.000 0.433 240 L N -0.229 120.914 121.223 -0.134 0.000 2.141 240 L HA -0.137 4.210 4.340 0.011 0.000 0.209 240 L C 2.118 178.932 176.870 -0.093 0.000 1.094 240 L CA 1.704 56.462 54.840 -0.136 0.000 0.763 240 L CB -0.125 41.819 42.059 -0.190 0.000 0.908 240 L HN -0.005 nan 8.230 nan 0.000 0.437 241 V N -1.261 118.613 119.914 -0.067 0.000 2.575 241 V HA -0.105 4.022 4.120 0.011 0.000 0.242 241 V C 2.275 178.310 176.094 -0.098 0.000 1.045 241 V CA 1.203 63.476 62.300 -0.045 0.000 1.065 241 V CB -0.325 31.511 31.823 0.021 0.000 0.717 241 V HN 0.456 nan 8.190 nan 0.000 0.467 242 E N -0.094 120.055 120.200 -0.085 0.000 2.396 242 E HA -0.214 4.143 4.350 0.011 0.000 0.200 242 E C 2.011 178.533 176.600 -0.130 0.000 1.023 242 E CA 1.461 57.798 56.400 -0.105 0.000 0.857 242 E CB 0.108 29.771 29.700 -0.061 0.000 0.775 242 E HN 0.558 nan 8.360 nan 0.000 0.525 243 T N 0.124 114.608 114.554 -0.117 0.000 2.866 243 T HA 0.021 4.378 4.350 0.011 0.000 0.250 243 T C 1.117 175.745 174.700 -0.121 0.000 1.033 243 T CA 0.271 62.306 62.100 -0.107 0.000 1.145 243 T CB 0.016 68.832 68.868 -0.086 0.000 0.866 243 T HN 0.118 nan 8.240 nan 0.000 0.434 244 N N 1.804 120.433 118.700 -0.119 0.000 2.878 244 N HA 0.224 4.971 4.740 0.011 0.000 0.282 244 N C -1.196 174.179 175.510 -0.224 0.000 1.284 244 N CA 0.143 53.131 53.050 -0.103 0.000 1.053 244 N CB 0.027 38.498 38.487 -0.026 0.000 1.382 244 N HN 0.170 nan 8.380 nan 0.000 0.529 245 L N 0.608 121.643 121.223 -0.312 0.000 2.643 245 L HA 0.342 4.689 4.340 0.011 0.000 0.257 245 L C -2.459 174.154 176.870 -0.429 0.000 0.922 245 L CA -1.331 53.170 54.840 -0.564 0.000 0.909 245 L CB 2.395 44.023 42.059 -0.718 0.000 1.424 245 L HN -0.030 nan 8.230 nan 0.000 0.422 246 P HA 0.205 nan 4.420 nan 0.000 0.274 246 P C -1.019 176.134 177.300 -0.244 0.000 1.256 246 P CA -0.521 62.424 63.100 -0.259 0.000 0.795 246 P CB 0.579 32.187 31.700 -0.153 0.000 1.038 247 K N 1.293 121.601 120.400 -0.154 0.000 2.121 247 K HA 0.113 4.440 4.320 0.011 0.000 0.235 247 K C 0.328 176.831 176.600 -0.162 0.000 1.200 247 K CA 0.212 56.411 56.287 -0.146 0.000 1.115 247 K CB -1.476 30.967 32.500 -0.094 0.000 1.474 247 K HN 0.519 nan 8.250 nan 0.000 0.295 248 T N -0.333 114.055 114.554 -0.277 0.000 2.908 248 T HA 0.093 4.450 4.350 0.011 0.000 0.301 248 T C -1.069 173.408 174.700 -0.371 0.000 1.019 248 T CA -0.975 60.841 62.100 -0.474 0.000 1.152 248 T CB 0.727 69.040 68.868 -0.924 0.000 0.966 248 T HN 0.236 nan 8.240 nan 0.000 0.540 249 P HA 0.149 nan 4.420 nan 0.000 0.255 249 P C -0.308 177.022 177.300 0.050 0.000 1.248 249 P CA 0.071 63.152 63.100 -0.031 0.000 0.807 249 P CB -0.191 31.559 31.700 0.083 0.000 1.150 250 Y N -1.884 118.443 120.300 0.045 0.000 2.772 250 Y HA 0.784 5.341 4.550 0.011 0.000 0.324 250 Y C 0.037 175.976 175.900 0.065 0.000 1.169 250 Y CA -2.262 55.872 58.100 0.056 0.000 1.198 250 Y CB 0.076 38.574 38.460 0.064 0.000 1.402 250 Y HN -0.353 nan 8.280 nan 0.000 0.577 251 M N 1.992 121.782 119.600 0.317 0.000 2.227 251 M HA 0.431 4.918 4.480 0.011 0.000 0.335 251 M C -0.831 175.685 176.300 0.361 0.000 1.053 251 M CA -0.322 55.124 55.300 0.243 0.000 0.973 251 M CB 1.454 34.190 32.600 0.227 0.000 1.623 251 M HN 0.846 nan 8.290 nan 0.000 0.434 252 T N 2.597 117.309 114.554 0.263 0.000 2.860 252 T HA 0.079 4.436 4.350 0.011 0.000 0.299 252 T C 0.592 175.583 174.700 0.484 0.000 1.045 252 T CA -0.263 62.025 62.100 0.314 0.000 1.071 252 T CB 0.363 69.374 68.868 0.239 0.000 0.985 252 T HN 0.702 nan 8.240 nan 0.000 0.537 253 Y N 1.886 122.416 120.300 0.382 0.000 2.163 253 Y HA -0.122 4.435 4.550 0.012 0.000 0.288 253 Y C 2.638 178.860 175.900 0.537 0.000 1.136 253 Y CA 2.163 60.696 58.100 0.721 0.000 1.147 253 Y CB -1.125 37.732 38.460 0.663 0.000 0.987 253 Y HN 0.777 nan 8.280 nan 0.000 0.509 254 T N -1.355 113.428 114.554 0.381 0.000 2.867 254 T HA -0.052 4.304 4.350 0.011 0.000 0.268 254 T C 2.117 176.917 174.700 0.165 0.000 1.057 254 T CA 1.047 63.279 62.100 0.220 0.000 1.136 254 T CB -1.074 68.034 68.868 0.399 0.000 0.874 254 T HN 0.483 nan 8.240 nan 0.000 0.466 255 G N 1.009 109.935 108.800 0.209 0.000 2.471 255 G HA2 0.131 4.098 3.960 0.011 0.000 0.219 255 G HA3 0.131 4.098 3.960 0.011 0.000 0.219 255 G C 1.648 176.665 174.900 0.194 0.000 1.125 255 G CA 0.669 45.871 45.100 0.170 0.000 0.775 255 G HN 0.627 nan 8.290 nan 0.000 0.548 256 A N 1.678 124.608 122.820 0.185 0.000 1.826 256 A HA 0.070 4.397 4.320 0.011 0.000 0.214 256 A C 2.392 180.044 177.584 0.113 0.000 1.212 256 A CA 1.424 53.545 52.037 0.140 0.000 0.605 256 A CB -0.596 18.461 19.000 0.095 0.000 0.861 256 A HN 0.687 nan 8.150 nan 0.000 0.447 257 I N -2.348 118.187 120.570 -0.059 0.000 2.454 257 I HA -0.108 4.069 4.170 0.011 0.000 0.254 257 I C 2.081 178.229 176.117 0.052 0.000 1.156 257 I CA 1.529 62.786 61.300 -0.072 0.000 1.433 257 I CB -0.208 37.660 38.000 -0.220 0.000 1.082 257 I HN 0.311 nan 8.210 nan 0.000 0.432 258 I N 0.011 120.646 120.570 0.108 0.000 2.830 258 I HA -0.190 3.987 4.170 0.011 0.000 0.263 258 I C 2.055 178.353 176.117 0.302 0.000 1.230 258 I CA 1.123 62.518 61.300 0.159 0.000 1.480 258 I CB 0.069 38.136 38.000 0.111 0.000 1.095 258 I HN 0.395 nan 8.210 nan 0.000 0.455 259 F N 0.007 120.072 119.950 0.192 0.000 2.559 259 F HA 0.014 4.548 4.527 0.012 0.000 0.286 259 F C 2.172 178.107 175.800 0.226 0.000 1.108 259 F CA 0.443 58.631 58.000 0.313 0.000 1.436 259 F CB -0.009 39.114 39.000 0.205 0.000 1.130 259 F HN -0.124 nan 8.300 nan 0.000 0.584 260 M N 0.335 120.118 119.600 0.306 0.000 2.202 260 M HA -0.173 4.314 4.480 0.011 0.000 0.262 260 M C 1.695 178.005 176.300 0.017 0.000 1.063 260 M CA 1.538 56.934 55.300 0.160 0.000 1.097 260 M CB -0.342 32.298 32.600 0.066 0.000 1.382 260 M HN 0.199 nan 8.290 nan 0.000 0.413 261 I N 0.118 120.666 120.570 -0.037 0.000 2.179 261 I HA -0.273 3.904 4.170 0.011 0.000 0.242 261 I C 2.105 178.161 176.117 -0.103 0.000 1.088 261 I CA 1.438 62.647 61.300 -0.151 0.000 1.357 261 I CB -1.865 35.971 38.000 -0.274 0.000 1.051 261 I HN 0.270 nan 8.210 nan 0.000 0.409 262 Y N 0.485 120.655 120.300 -0.217 0.000 2.283 262 Y HA -0.267 4.290 4.550 0.011 0.000 0.285 262 Y C 2.342 178.224 175.900 -0.030 0.000 1.176 262 Y CA 1.122 59.075 58.100 -0.245 0.000 1.229 262 Y CB -0.493 37.729 38.460 -0.396 0.000 0.975 262 Y HN 0.093 nan 8.280 nan 0.000 0.537 263 L N -1.948 119.386 121.223 0.185 0.000 2.023 263 L HA -0.158 4.189 4.340 0.011 0.000 0.205 263 L C 1.950 179.063 176.870 0.405 0.000 1.073 263 L CA 1.459 56.479 54.840 0.300 0.000 0.745 263 L CB -1.754 40.494 42.059 0.316 0.000 0.900 263 L HN 0.112 nan 8.230 nan 0.000 0.435 264 F N -1.669 118.324 119.950 0.072 0.000 2.605 264 F HA -0.183 4.350 4.527 0.011 0.000 0.296 264 F C 2.007 177.800 175.800 -0.012 0.000 1.146 264 F CA 0.517 58.490 58.000 -0.045 0.000 1.478 264 F CB -1.042 37.940 39.000 -0.031 0.000 1.107 264 F HN 0.103 nan 8.300 nan 0.000 0.600 265 Y N -3.248 117.158 120.300 0.176 0.000 2.524 265 Y HA 0.025 4.582 4.550 0.011 0.000 0.270 265 Y C 2.114 178.153 175.900 0.231 0.000 1.094 265 Y CA 0.108 58.291 58.100 0.138 0.000 1.276 265 Y CB -0.434 38.043 38.460 0.028 0.000 1.130 265 Y HN -0.014 nan 8.280 nan 0.000 0.536 266 F N 0.141 120.239 119.950 0.246 0.000 2.149 266 F HA -0.111 4.423 4.527 0.013 0.000 0.294 266 F C 2.333 178.243 175.800 0.184 0.000 1.095 266 F CA 1.463 59.571 58.000 0.180 0.000 1.276 266 F CB -0.583 38.492 39.000 0.125 0.000 1.023 266 F HN -0.113 nan 8.300 nan 0.000 0.480 267 V N -1.190 118.853 119.914 0.215 0.000 2.871 267 V HA 0.069 4.196 4.120 0.011 0.000 0.256 267 V C 2.231 178.594 176.094 0.448 0.000 1.082 267 V CA 1.266 63.684 62.300 0.197 0.000 1.105 267 V CB -1.602 30.310 31.823 0.148 0.000 0.713 267 V HN 0.282 nan 8.190 nan 0.000 0.473 268 A N 0.407 123.537 122.820 0.516 0.000 1.898 268 A HA -0.051 4.276 4.320 0.011 0.000 0.216 268 A C 2.314 180.110 177.584 0.353 0.000 1.181 268 A CA 2.006 54.457 52.037 0.690 0.000 0.620 268 A CB -0.823 18.490 19.000 0.522 0.000 0.819 268 A HN 0.445 nan 8.150 nan 0.000 0.442 269 V N 0.243 120.278 119.914 0.202 0.000 3.141 269 V HA -0.126 4.000 4.120 0.011 0.000 0.265 269 V C 2.179 178.291 176.094 0.030 0.000 1.126 269 V CA 0.938 63.299 62.300 0.103 0.000 1.141 269 V CB -0.424 31.441 31.823 0.071 0.000 0.743 269 V HN 0.463 nan 8.190 nan 0.000 0.492 270 I N -0.137 120.425 120.570 -0.013 0.000 2.235 270 I HA -0.089 4.088 4.170 0.011 0.000 0.241 270 I C 2.588 178.743 176.117 0.063 0.000 1.085 270 I CA 1.381 62.655 61.300 -0.044 0.000 1.378 270 I CB -1.018 36.932 38.000 -0.083 0.000 1.076 270 I HN 0.369 nan 8.210 nan 0.000 0.415 271 E N 1.400 121.676 120.200 0.126 0.000 2.049 271 E HA -0.204 4.153 4.350 0.011 0.000 0.198 271 E C 2.156 178.836 176.600 0.133 0.000 1.007 271 E CA 2.606 59.060 56.400 0.089 0.000 0.809 271 E CB -0.250 29.465 29.700 0.024 0.000 0.749 271 E HN 0.335 nan 8.360 nan 0.000 0.450 272 V N -0.763 119.284 119.914 0.221 0.000 2.594 272 V HA -0.165 3.962 4.120 0.011 0.000 0.253 272 V C 2.354 178.617 176.094 0.280 0.000 1.069 272 V CA 2.205 64.660 62.300 0.260 0.000 1.082 272 V CB -1.309 30.678 31.823 0.274 0.000 0.680 272 V HN 0.095 nan 8.190 nan 0.000 0.469 273 T N -0.156 114.538 114.554 0.234 0.000 2.857 273 T HA -0.031 4.326 4.350 0.011 0.000 0.266 273 T C 1.893 176.632 174.700 0.065 0.000 1.048 273 T CA 1.676 63.875 62.100 0.164 0.000 1.139 273 T CB 0.022 68.967 68.868 0.130 0.000 0.874 273 T HN 0.335 nan 8.240 nan 0.000 0.455 274 V N 1.445 121.403 119.914 0.073 0.000 2.951 274 V HA 0.028 4.155 4.120 0.011 0.000 0.255 274 V C 2.213 178.332 176.094 0.041 0.000 1.088 274 V CA 1.042 63.378 62.300 0.059 0.000 1.109 274 V CB -0.272 31.572 31.823 0.034 0.000 0.724 274 V HN 0.464 nan 8.190 nan 0.000 0.471 275 Q N -1.206 118.623 119.800 0.048 0.000 2.452 275 Q HA -0.153 4.194 4.340 0.011 0.000 0.214 275 Q C 1.295 177.325 176.000 0.050 0.000 0.966 275 Q CA 0.946 56.768 55.803 0.031 0.000 0.964 275 Q CB 0.031 28.799 28.738 0.050 0.000 0.992 275 Q HN 0.844 nan 8.270 nan 0.000 0.517 276 H N -1.830 117.182 119.070 -0.096 0.000 2.089 276 H HA 0.040 4.601 4.556 0.008 0.000 0.206 276 H C 0.062 175.341 175.328 -0.083 0.000 0.872 276 H CA 0.020 55.968 56.048 -0.167 0.000 0.979 276 H CB 0.098 29.586 29.762 -0.457 0.000 1.266 276 H HN 0.252 nan 8.280 nan 0.000 0.389 277 Y N 0.830 121.090 120.300 -0.066 0.000 2.487 277 Y HA 0.206 4.762 4.550 0.010 0.000 0.339 277 Y C 0.201 176.049 175.900 -0.087 0.000 1.191 277 Y CA 0.351 58.402 58.100 -0.083 0.000 1.279 277 Y CB 0.019 38.458 38.460 -0.036 0.000 1.122 277 Y HN 0.282 nan 8.280 nan 0.000 0.500 278 L N 0.294 121.436 121.223 -0.135 0.000 3.631 278 L HA 0.258 4.605 4.340 0.011 0.000 0.346 278 L C 0.232 177.012 176.870 -0.151 0.000 1.329 278 L CA 0.112 54.861 54.840 -0.151 0.000 1.018 278 L CB 0.197 42.213 42.059 -0.072 0.000 1.412 278 L HN 0.033 nan 8.230 nan 0.000 0.618 279 K N -1.373 118.909 120.400 -0.197 0.000 2.618 279 K HA 0.158 4.485 4.320 0.011 0.000 0.205 279 K C 0.945 177.397 176.600 -0.247 0.000 1.445 279 K CA 0.946 57.121 56.287 -0.186 0.000 1.034 279 K CB 0.797 33.210 32.500 -0.145 0.000 1.209 279 K HN 0.176 nan 8.250 nan 0.000 0.627 280 V N -1.508 118.220 119.914 -0.310 0.000 2.690 280 V HA 0.237 4.364 4.120 0.011 0.000 0.240 280 V C 0.438 176.387 176.094 -0.243 0.000 1.078 280 V CA 0.073 62.202 62.300 -0.284 0.000 1.102 280 V CB -0.105 31.529 31.823 -0.314 0.000 0.800 280 V HN 0.035 nan 8.190 nan 0.000 0.479 281 E N 2.553 122.561 120.200 -0.321 0.000 2.406 281 E HA 0.123 4.479 4.350 0.011 0.000 0.258 281 E C 0.005 176.482 176.600 -0.205 0.000 1.043 281 E CA 0.226 56.447 56.400 -0.299 0.000 0.929 281 E CB 0.853 30.302 29.700 -0.419 0.000 0.969 281 E HN 0.419 nan 8.360 nan 0.000 0.462 282 S N 3.378 118.985 115.700 -0.154 0.000 4.027 282 S HA -0.054 4.423 4.470 0.011 0.000 0.188 282 S C 0.715 175.251 174.600 -0.106 0.000 1.230 282 S CA 0.367 58.496 58.200 -0.118 0.000 0.920 282 S CB -0.351 62.793 63.200 -0.092 0.000 1.577 282 S HN 0.411 nan 8.310 nan 0.000 0.445 283 Q N 1.158 120.889 119.800 -0.116 0.000 2.215 283 Q HA 0.209 4.556 4.340 0.011 0.000 0.337 283 Q C -2.252 173.692 176.000 -0.094 0.000 0.887 283 Q CA -1.484 54.260 55.803 -0.100 0.000 1.134 283 Q CB 0.456 29.130 28.738 -0.106 0.000 1.303 283 Q HN 0.238 nan 8.270 nan 0.000 0.421 284 P HA -0.103 nan 4.420 nan 0.000 0.229 284 P C 0.909 178.164 177.300 -0.076 0.000 1.150 284 P CA 1.114 64.166 63.100 -0.081 0.000 0.765 284 P CB 0.114 31.770 31.700 -0.073 0.000 0.783 285 A N 0.216 122.993 122.820 -0.073 0.000 1.884 285 A HA -0.281 4.046 4.320 0.011 0.000 0.219 285 A C 2.390 179.928 177.584 -0.076 0.000 1.197 285 A CA 2.213 54.208 52.037 -0.069 0.000 0.637 285 A CB -0.995 17.966 19.000 -0.064 0.000 0.827 285 A HN 0.065 nan 8.150 nan 0.000 0.450 286 R N -0.982 119.471 120.500 -0.079 0.000 2.140 286 R HA 0.275 4.621 4.340 0.011 0.000 0.213 286 R C 2.242 178.487 176.300 -0.091 0.000 1.059 286 R CA 1.243 57.293 56.100 -0.083 0.000 1.000 286 R CB -0.675 29.579 30.300 -0.077 0.000 0.910 286 R HN 0.464 nan 8.270 nan 0.000 0.455 287 A N 0.503 123.270 122.820 -0.088 0.000 1.834 287 A HA -0.069 4.258 4.320 0.011 0.000 0.216 287 A C 1.983 179.507 177.584 -0.100 0.000 1.203 287 A CA 1.757 53.742 52.037 -0.085 0.000 0.621 287 A CB -1.233 17.721 19.000 -0.076 0.000 0.841 287 A HN 0.354 nan 8.150 nan 0.000 0.446 288 A N -1.060 121.701 122.820 -0.097 0.000 2.250 288 A HA 0.304 4.630 4.320 0.011 0.000 0.208 288 A C 1.890 179.389 177.584 -0.140 0.000 1.254 288 A CA 1.247 53.214 52.037 -0.117 0.000 0.858 288 A CB -0.569 18.372 19.000 -0.097 0.000 0.820 288 A HN 0.451 nan 8.150 nan 0.000 0.484 289 S N -0.668 114.951 115.700 -0.136 0.000 2.433 289 S HA 0.092 4.569 4.470 0.011 0.000 0.216 289 S C 1.821 176.310 174.600 -0.184 0.000 1.031 289 S CA 0.509 58.622 58.200 -0.144 0.000 0.931 289 S CB -0.300 62.831 63.200 -0.115 0.000 0.875 289 S HN 0.511 nan 8.310 nan 0.000 0.553 290 I N 1.636 122.101 120.570 -0.176 0.000 2.068 290 I HA -0.273 3.904 4.170 0.011 0.000 0.238 290 I C 2.432 178.353 176.117 -0.326 0.000 1.046 290 I CA 1.784 62.952 61.300 -0.221 0.000 1.306 290 I CB -0.913 36.982 38.000 -0.175 0.000 1.023 290 I HN 0.345 nan 8.210 nan 0.000 0.399 291 T N 0.346 114.724 114.554 -0.292 0.000 2.685 291 T HA -0.263 4.094 4.350 0.011 0.000 0.268 291 T C 2.054 176.460 174.700 -0.489 0.000 1.034 291 T CA 1.323 63.208 62.100 -0.359 0.000 1.149 291 T CB -0.303 68.451 68.868 -0.191 0.000 0.860 291 T HN 0.189 nan 8.240 nan 0.000 0.449 292 R N 0.861 121.124 120.500 -0.396 0.000 2.092 292 R HA 0.103 4.449 4.340 0.011 0.000 0.231 292 R C 2.568 178.606 176.300 -0.437 0.000 1.119 292 R CA 1.540 57.387 56.100 -0.421 0.000 0.970 292 R CB -0.946 29.179 30.300 -0.292 0.000 0.864 292 R HN 0.463 nan 8.270 nan 0.000 0.440 293 A N -0.136 122.447 122.820 -0.394 0.000 1.855 293 A HA -0.089 4.238 4.320 0.011 0.000 0.215 293 A C 2.290 179.576 177.584 -0.497 0.000 1.191 293 A CA 1.703 53.524 52.037 -0.360 0.000 0.613 293 A CB -0.694 18.136 19.000 -0.283 0.000 0.829 293 A HN 0.338 nan 8.150 nan 0.000 0.442 294 S N -0.071 115.178 115.700 -0.752 0.000 2.423 294 S HA -0.237 4.240 4.470 0.011 0.000 0.238 294 S C 1.847 175.800 174.600 -1.077 0.000 1.028 294 S CA 1.618 59.066 58.200 -1.254 0.000 1.000 294 S CB -0.431 61.508 63.200 -2.102 0.000 0.797 294 S HN 0.599 nan 8.310 nan 0.000 0.487 295 R N -0.024 120.012 120.500 -0.773 0.000 2.293 295 R HA 0.024 4.371 4.340 0.011 0.000 0.219 295 R C 1.244 177.472 176.300 -0.118 0.000 1.091 295 R CA 0.791 56.674 56.100 -0.362 0.000 1.004 295 R CB -0.124 29.721 30.300 -0.758 0.000 0.865 295 R HN 0.381 nan 8.270 nan 0.000 0.469 296 I N -1.295 119.146 120.570 -0.215 0.000 3.873 296 I HA 0.111 4.288 4.170 0.011 0.000 0.284 296 I C 2.248 178.314 176.117 -0.085 0.000 1.186 296 I CA 0.512 61.748 61.300 -0.106 0.000 1.362 296 I CB -1.224 36.720 38.000 -0.093 0.000 1.432 296 I HN -0.016 nan 8.210 nan 0.000 0.454 297 A N 1.683 124.422 122.820 -0.135 0.000 1.894 297 A HA -0.275 4.052 4.320 0.011 0.000 0.220 297 A C 2.310 179.982 177.584 0.147 0.000 1.237 297 A CA 2.055 54.078 52.037 -0.023 0.000 0.660 297 A CB -1.310 17.637 19.000 -0.088 0.000 0.835 297 A HN 0.345 nan 8.150 nan 0.000 0.461 298 F N -0.039 119.754 119.950 -0.261 0.000 2.014 298 F HA -0.116 4.418 4.527 0.012 0.000 0.295 298 F C -0.098 175.612 175.800 -0.150 0.000 1.145 298 F CA 1.337 59.157 58.000 -0.300 0.000 1.178 298 F CB -1.244 37.455 39.000 -0.501 0.000 0.972 298 F HN 0.190 nan 8.300 nan 0.000 0.476 299 P HA -0.137 nan 4.420 nan 0.000 0.219 299 P C 1.491 178.981 177.300 0.316 0.000 1.146 299 P CA 1.162 64.342 63.100 0.133 0.000 0.808 299 P CB -0.026 31.669 31.700 -0.009 0.000 0.779 300 V N -0.901 119.134 119.914 0.202 0.000 2.331 300 V HA -0.141 3.985 4.120 0.011 0.000 0.242 300 V C 2.421 178.659 176.094 0.241 0.000 1.034 300 V CA 1.372 63.783 62.300 0.185 0.000 1.027 300 V CB -1.175 30.706 31.823 0.097 0.000 0.667 300 V HN -0.076 nan 8.190 nan 0.000 0.457 301 V N -0.118 119.946 119.914 0.249 0.000 2.453 301 V HA -0.302 3.825 4.120 0.011 0.000 0.252 301 V C 2.124 178.518 176.094 0.500 0.000 1.068 301 V CA 2.508 64.970 62.300 0.271 0.000 1.070 301 V CB -0.777 31.127 31.823 0.136 0.000 0.664 301 V HN 0.552 nan 8.190 nan 0.000 0.461 302 F N 0.361 120.658 119.950 0.577 0.000 2.022 302 F HA -0.138 4.397 4.527 0.012 0.000 0.293 302 F C 2.175 178.130 175.800 0.258 0.000 1.142 302 F CA 1.970 60.304 58.000 0.557 0.000 1.177 302 F CB -0.601 38.824 39.000 0.708 0.000 0.982 302 F HN 0.054 nan 8.300 nan 0.000 0.473 303 L N -0.150 121.250 121.223 0.296 0.000 2.197 303 L HA -0.225 4.122 4.340 0.011 0.000 0.215 303 L C 2.113 178.991 176.870 0.013 0.000 1.095 303 L CA 1.316 56.211 54.840 0.092 0.000 0.764 303 L CB -0.433 41.751 42.059 0.208 0.000 0.897 303 L HN 0.400 nan 8.230 nan 0.000 0.436 304 L N -0.594 120.675 121.223 0.077 0.000 2.095 304 L HA -0.012 4.335 4.340 0.011 0.000 0.204 304 L C 2.562 179.443 176.870 0.018 0.000 1.080 304 L CA 1.641 56.512 54.840 0.051 0.000 0.759 304 L CB -0.464 41.646 42.059 0.085 0.000 0.914 304 L HN 0.239 nan 8.230 nan 0.000 0.439 305 A N -0.990 121.849 122.820 0.033 0.000 2.067 305 A HA -0.173 4.154 4.320 0.011 0.000 0.219 305 A C 1.966 179.481 177.584 -0.116 0.000 1.158 305 A CA 1.797 53.839 52.037 0.009 0.000 0.661 305 A CB -0.719 18.352 19.000 0.119 0.000 0.801 305 A HN 0.560 nan 8.150 nan 0.000 0.452 306 N N -0.663 117.891 118.700 -0.242 0.000 2.376 306 N HA 0.117 4.864 4.740 0.011 0.000 0.177 306 N C 1.403 176.856 175.510 -0.094 0.000 1.024 306 N CA 0.663 53.561 53.050 -0.253 0.000 0.893 306 N CB -0.152 38.073 38.487 -0.437 0.000 0.980 306 N HN 0.480 nan 8.380 nan 0.000 0.439 307 I N 0.194 120.728 120.570 -0.060 0.000 2.439 307 I HA -0.156 4.021 4.170 0.011 0.000 0.251 307 I C 1.292 177.442 176.117 0.056 0.000 1.139 307 I CA 0.500 61.798 61.300 -0.004 0.000 1.438 307 I CB 0.010 38.000 38.000 -0.016 0.000 1.085 307 I HN 0.151 nan 8.210 nan 0.000 0.427 308 I N -0.098 120.492 120.570 0.033 0.000 2.286 308 I HA -0.216 3.961 4.170 0.011 0.000 0.245 308 I C 2.399 178.568 176.117 0.086 0.000 1.104 308 I CA 1.471 62.816 61.300 0.074 0.000 1.397 308 I CB -1.020 37.006 38.000 0.044 0.000 1.072 308 I HN 0.190 nan 8.210 nan 0.000 0.417 309 L N 1.036 122.268 121.223 0.015 0.000 1.988 309 L HA -0.059 4.288 4.340 0.011 0.000 0.207 309 L C 2.647 179.560 176.870 0.072 0.000 1.071 309 L CA 2.116 56.936 54.840 -0.034 0.000 0.744 309 L CB -1.061 40.944 42.059 -0.090 0.000 0.893 309 L HN 0.202 nan 8.230 nan 0.000 0.433 310 A N -0.719 122.187 122.820 0.143 0.000 1.869 310 A HA -0.353 3.974 4.320 0.011 0.000 0.218 310 A C 2.332 179.999 177.584 0.139 0.000 1.203 310 A CA 2.294 54.413 52.037 0.137 0.000 0.638 310 A CB -1.460 17.516 19.000 -0.040 0.000 0.831 310 A HN 0.520 nan 8.150 nan 0.000 0.450 311 F N 0.104 120.068 119.950 0.024 0.000 2.154 311 F HA -0.199 4.335 4.527 0.011 0.000 0.301 311 F C 1.759 177.649 175.800 0.150 0.000 1.087 311 F CA 1.849 59.890 58.000 0.069 0.000 1.274 311 F CB -0.284 38.737 39.000 0.034 0.000 1.009 311 F HN 0.198 nan 8.300 nan 0.000 0.485 312 L N -0.891 120.353 121.223 0.035 0.000 2.191 312 L HA -0.149 4.197 4.340 0.011 0.000 0.212 312 L C 1.673 178.626 176.870 0.139 0.000 1.103 312 L CA 1.689 56.499 54.840 -0.050 0.000 0.769 312 L CB -1.004 41.011 42.059 -0.074 0.000 0.908 312 L HN 0.153 nan 8.230 nan 0.000 0.438 313 F N -2.477 117.579 119.950 0.177 0.000 2.419 313 F HA 0.128 4.662 4.527 0.011 0.000 0.283 313 F C 1.973 177.873 175.800 0.166 0.000 1.044 313 F CA 0.438 58.589 58.000 0.252 0.000 1.376 313 F CB -0.636 38.644 39.000 0.467 0.000 1.131 313 F HN -0.043 nan 8.300 nan 0.000 0.585 314 F N -0.304 119.681 119.950 0.057 0.000 2.317 314 F HA 0.267 4.801 4.527 0.011 0.000 0.290 314 F C 2.560 178.305 175.800 -0.091 0.000 1.075 314 F CA 0.779 58.740 58.000 -0.065 0.000 1.380 314 F CB -1.494 37.422 39.000 -0.140 0.000 1.093 314 F HN -0.093 nan 8.300 nan 0.000 0.524 315 G N -1.135 107.695 108.800 0.051 0.000 2.956 315 G HA2 0.020 3.987 3.960 0.011 0.000 0.207 315 G HA3 0.020 3.987 3.960 0.011 0.000 0.207 315 G C -0.099 174.672 174.900 -0.214 0.000 1.162 315 G CA 0.359 45.393 45.100 -0.111 0.000 0.796 315 G HN 0.211 nan 8.290 nan 0.000 0.527 316 F N 0.000 119.779 119.950 -0.285 0.000 2.286 316 F HA 0.000 4.534 4.527 0.011 0.000 0.279 316 F CA 0.000 57.882 58.000 -0.197 0.000 1.383 316 F CB 0.000 38.864 39.000 -0.227 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574