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 2c39_1_M DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPXXXXXXXX DATA SEQUENCE XXXDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVEQXXXXI SVNKNEVVGK LPLNYPVVTI DATA SEQUENCE SVAKVDKYLV VDPDLDEESI MDAKISFSYT PDLKIVGIQK SGKGSMSLQD DATA SEQUENCE IDQAENTARS TAVKLLEELK KHLGI 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 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 S N 3.202 118.902 115.700 0.000 0.000 2.438 2 S HA 0.867 5.337 4.470 0.000 0.000 0.293 2 S C -0.624 173.975 174.600 -0.002 0.000 1.141 2 S CA 0.029 58.229 58.200 -0.001 0.000 1.080 2 S CB 0.646 63.846 63.200 -0.000 0.000 0.978 2 S HN 0.756 nan 8.310 nan 0.000 0.479 3 S N 3.319 119.017 115.700 -0.003 0.000 2.568 3 S HA 0.531 5.001 4.470 0.000 0.000 0.293 3 S C -0.437 174.160 174.600 -0.006 0.000 1.089 3 S CA -0.940 57.257 58.200 -0.004 0.000 0.945 3 S CB 0.948 64.145 63.200 -0.004 0.000 1.077 3 S HN 0.654 nan 8.310 nan 0.000 0.485 4 T N 4.253 118.803 114.554 -0.006 0.000 2.800 4 T HA 0.167 4.517 4.350 0.000 0.000 0.283 4 T C -2.074 172.620 174.700 -0.010 0.000 0.999 4 T CA -0.284 61.812 62.100 -0.007 0.000 1.176 4 T CB -0.845 68.019 68.868 -0.006 0.000 0.973 4 T HN 0.551 nan 8.240 nan 0.000 0.519 5 P HA 0.138 nan 4.420 nan 0.000 0.267 5 P C 0.659 177.947 177.300 -0.020 0.000 1.205 5 P CA -0.302 62.786 63.100 -0.019 0.000 0.765 5 P CB 0.903 32.587 31.700 -0.027 0.000 0.828 6 S N 2.254 117.943 115.700 -0.019 0.000 2.501 6 S HA -0.116 4.354 4.470 0.000 0.000 0.220 6 S C 1.358 175.945 174.600 -0.022 0.000 0.997 6 S CA 0.504 58.694 58.200 -0.018 0.000 0.919 6 S CB -0.736 62.456 63.200 -0.014 0.000 0.778 6 S HN 0.508 nan 8.310 nan 0.000 0.523 7 N N 2.582 121.265 118.700 -0.028 0.000 2.173 7 N HA -0.134 4.606 4.740 0.000 0.000 0.184 7 N C 0.916 176.403 175.510 -0.038 0.000 1.025 7 N CA 0.740 53.771 53.050 -0.033 0.000 0.852 7 N CB -1.088 37.376 38.487 -0.039 0.000 0.998 7 N HN 0.516 nan 8.380 nan 0.000 0.427 8 Q N 1.482 121.254 119.800 -0.047 0.000 2.568 8 Q HA -0.185 4.155 4.340 0.000 0.000 0.367 8 Q C -0.782 175.193 176.000 -0.041 0.000 1.138 8 Q CA 0.519 56.289 55.803 -0.055 0.000 1.109 8 Q CB -0.087 28.619 28.738 -0.053 0.000 1.138 8 Q HN 0.343 nan 8.270 nan 0.000 0.419 9 N N 2.044 120.717 118.700 -0.045 0.000 2.418 9 N HA 0.067 4.807 4.740 0.000 0.000 0.277 9 N C -0.057 175.440 175.510 -0.022 0.000 1.317 9 N CA 0.893 53.924 53.050 -0.031 0.000 0.922 9 N CB -0.277 38.192 38.487 -0.030 0.000 1.194 9 N HN 0.632 nan 8.380 nan 0.000 0.485 10 I N 2.741 123.300 120.570 -0.018 0.000 2.588 10 I HA 0.295 4.465 4.170 0.000 0.000 0.283 10 I C 0.640 176.749 176.117 -0.013 0.000 1.119 10 I CA -0.346 60.946 61.300 -0.013 0.000 1.419 10 I CB 0.098 38.091 38.000 -0.012 0.000 1.394 10 I HN 0.617 nan 8.210 nan 0.000 0.562 11 I N 7.197 127.761 120.570 -0.011 0.000 2.439 11 I HA 0.651 4.821 4.170 0.000 0.000 0.285 11 I C -2.238 173.871 176.117 -0.014 0.000 1.021 11 I CA -2.035 59.258 61.300 -0.013 0.000 1.091 11 I CB 1.806 39.798 38.000 -0.012 0.000 1.242 11 I HN 0.650 nan 8.210 nan 0.000 0.439 12 P HA 0.112 nan 4.420 nan 0.000 0.267 12 P C 0.834 178.123 177.300 -0.018 0.000 1.195 12 P CA 0.025 63.116 63.100 -0.015 0.000 0.773 12 P CB 0.621 32.312 31.700 -0.015 0.000 0.837 13 I N 0.698 121.259 120.570 -0.015 0.000 2.361 13 I HA -0.231 3.939 4.170 0.000 0.000 0.251 13 I C 1.742 177.846 176.117 -0.021 0.000 1.133 13 I CA 1.241 62.532 61.300 -0.015 0.000 1.413 13 I CB -0.553 37.441 38.000 -0.011 0.000 1.073 13 I HN 0.296 nan 8.210 nan 0.000 0.424 14 I N 0.949 121.506 120.570 -0.021 0.000 2.202 14 I HA -0.255 3.915 4.170 0.000 0.000 0.242 14 I C 2.534 178.631 176.117 -0.035 0.000 1.091 14 I CA 1.563 62.849 61.300 -0.024 0.000 1.368 14 I CB -0.569 37.419 38.000 -0.020 0.000 1.058 14 I HN 0.100 nan 8.210 nan 0.000 0.410 15 K N 1.128 121.506 120.400 -0.035 0.000 2.148 15 K HA -0.194 4.126 4.320 0.000 0.000 0.204 15 K C 2.232 178.791 176.600 -0.068 0.000 1.050 15 K CA 1.236 57.495 56.287 -0.047 0.000 0.942 15 K CB -0.017 32.460 32.500 -0.037 0.000 0.724 15 K HN 0.144 nan 8.250 nan 0.000 0.446 16 K N 0.853 121.217 120.400 -0.060 0.000 2.057 16 K HA -0.178 4.142 4.320 0.000 0.000 0.207 16 K C 1.647 178.185 176.600 -0.104 0.000 1.049 16 K CA 1.732 57.973 56.287 -0.077 0.000 0.931 16 K CB 0.049 32.522 32.500 -0.044 0.000 0.714 16 K HN 0.255 nan 8.250 nan 0.000 0.440 17 E N 0.041 120.197 120.200 -0.072 0.000 2.110 17 E HA -0.128 4.222 4.350 0.000 0.000 0.193 17 E C 1.990 178.531 176.600 -0.099 0.000 0.988 17 E CA 1.325 57.684 56.400 -0.068 0.000 0.804 17 E CB 0.069 29.747 29.700 -0.037 0.000 0.745 17 E HN 0.280 nan 8.360 nan 0.000 0.458 18 S N 1.135 116.775 115.700 -0.099 0.000 2.359 18 S HA -0.172 4.298 4.470 0.000 0.000 0.224 18 S C 2.081 176.576 174.600 -0.174 0.000 1.035 18 S CA 1.048 59.184 58.200 -0.106 0.000 1.018 18 S CB -0.257 62.893 63.200 -0.083 0.000 0.876 18 S HN 0.209 nan 8.310 nan 0.000 0.448 19 I N 1.118 121.538 120.570 -0.251 0.000 2.286 19 I HA -0.091 4.079 4.170 0.000 0.000 0.245 19 I C 2.185 177.841 176.117 -0.769 0.000 1.104 19 I CA 0.727 61.753 61.300 -0.456 0.000 1.397 19 I CB -0.448 37.280 38.000 -0.452 0.000 1.072 19 I HN 0.128 nan 8.210 nan 0.000 0.417 20 V N 0.041 119.631 119.914 -0.540 0.000 2.427 20 V HA -0.236 3.884 4.120 0.000 0.000 0.248 20 V C 2.507 178.465 176.094 -0.226 0.000 1.051 20 V CA 1.954 64.010 62.300 -0.407 0.000 1.048 20 V CB -0.449 31.316 31.823 -0.097 0.000 0.666 20 V HN 0.363 nan 8.190 nan 0.000 0.456 21 S N -0.102 115.503 115.700 -0.158 0.000 2.399 21 S HA -0.075 4.395 4.470 0.000 0.000 0.231 21 S C 1.841 176.390 174.600 -0.084 0.000 1.022 21 S CA 1.294 59.446 58.200 -0.079 0.000 0.983 21 S CB -0.256 62.910 63.200 -0.057 0.000 0.803 21 S HN 0.470 nan 8.310 nan 0.000 0.480 22 L N -0.164 120.985 121.223 -0.125 0.000 2.131 22 L HA 0.000 4.341 4.340 0.000 0.000 0.206 22 L C 2.044 178.933 176.870 0.032 0.000 1.087 22 L CA 0.805 55.617 54.840 -0.047 0.000 0.767 22 L CB -0.444 41.591 42.059 -0.040 0.000 0.917 22 L HN 0.242 nan 8.230 nan 0.000 0.441 23 F N 1.129 120.893 119.950 -0.310 0.000 2.161 23 F HA -0.217 4.310 4.527 0.000 0.000 0.300 23 F C 2.962 178.322 175.800 -0.733 0.000 1.089 23 F CA 1.313 58.967 58.000 -0.575 0.000 1.282 23 F CB -1.356 37.126 39.000 -0.862 0.000 1.010 23 F HN 0.229 nan 8.300 nan 0.000 0.485 24 E N 0.514 120.502 120.200 -0.354 0.000 2.209 24 E HA -0.195 4.155 4.350 0.000 0.000 0.196 24 E C 1.661 178.254 176.600 -0.012 0.000 0.993 24 E CA 1.484 57.832 56.400 -0.085 0.000 0.819 24 E CB -0.783 28.958 29.700 0.069 0.000 0.745 24 E HN 0.251 nan 8.360 nan 0.000 0.477 25 K N -1.279 119.101 120.400 -0.033 0.000 2.399 25 K HA 0.299 4.619 4.320 0.000 0.000 0.204 25 K C 1.292 177.883 176.600 -0.015 0.000 1.023 25 K CA 0.310 56.592 56.287 -0.007 0.000 1.127 25 K CB 0.489 32.988 32.500 -0.002 0.000 0.856 25 K HN 0.533 nan 8.250 nan 0.000 0.514 26 G N 2.181 110.954 108.800 -0.045 0.000 2.168 26 G HA2 -0.292 3.668 3.960 0.000 0.000 0.257 26 G HA3 -0.292 3.668 3.960 0.000 0.000 0.257 26 G C 0.062 174.936 174.900 -0.043 0.000 0.997 26 G CA 0.613 45.679 45.100 -0.056 0.000 0.708 26 G HN 0.441 nan 8.290 nan 0.000 0.520 27 I N -0.913 119.653 120.570 -0.006 0.000 2.846 27 I HA 0.781 4.951 4.170 0.000 0.000 0.307 27 I C 0.317 176.489 176.117 0.092 0.000 1.053 27 I CA -1.586 59.725 61.300 0.018 0.000 1.050 27 I CB 1.236 39.244 38.000 0.014 0.000 1.239 27 I HN 0.120 nan 8.210 nan 0.000 0.439 28 R N 3.379 123.929 120.500 0.084 0.000 2.943 28 R HA 0.410 4.750 4.340 0.000 0.000 0.246 28 R C 0.508 176.858 176.300 0.083 0.000 1.201 28 R CA -0.696 55.500 56.100 0.161 0.000 1.056 28 R CB 0.945 31.334 30.300 0.148 0.000 1.243 28 R HN 0.606 nan 8.270 nan 0.000 0.498 29 Q N 1.101 120.947 119.800 0.076 0.000 1.967 29 Q HA -0.277 4.063 4.340 0.000 0.000 0.210 29 Q C 1.333 177.349 176.000 0.026 0.000 1.005 29 Q CA 2.484 58.306 55.803 0.032 0.000 0.862 29 Q CB -0.417 28.335 28.738 0.023 0.000 0.939 29 Q HN 0.683 nan 8.270 nan 0.000 0.417 30 D N -1.050 119.368 120.400 0.029 0.000 2.182 30 D HA -0.096 4.544 4.640 0.000 0.000 0.201 30 D C 1.284 177.594 176.300 0.018 0.000 0.986 30 D CA 1.576 55.589 54.000 0.021 0.000 0.847 30 D CB -0.356 40.456 40.800 0.021 0.000 0.942 30 D HN 0.530 nan 8.370 nan 0.000 0.467 31 G N -0.366 108.446 108.800 0.020 0.000 2.485 31 G HA2 -0.203 3.757 3.960 0.000 0.000 0.181 31 G HA3 -0.203 3.757 3.960 0.000 0.000 0.181 31 G C 0.266 175.172 174.900 0.010 0.000 0.999 31 G CA -0.126 44.983 45.100 0.014 0.000 0.721 31 G HN 0.639 nan 8.290 nan 0.000 0.486 32 R N 1.161 121.666 120.500 0.007 0.000 2.679 32 R HA 0.625 4.965 4.340 0.000 0.000 0.269 32 R C 0.034 176.322 176.300 -0.020 0.000 1.076 32 R CA -0.245 55.852 56.100 -0.004 0.000 1.160 32 R CB 0.911 31.209 30.300 -0.005 0.000 1.054 32 R HN 0.154 nan 8.270 nan 0.000 0.507 33 K N 0.960 121.343 120.400 -0.028 0.000 2.180 33 K HA 0.052 4.372 4.320 0.000 0.000 0.251 33 K C 1.362 177.909 176.600 -0.090 0.000 1.014 33 K CA -0.309 55.949 56.287 -0.048 0.000 0.913 33 K CB 0.464 32.943 32.500 -0.035 0.000 1.008 33 K HN 0.505 nan 8.250 nan 0.000 0.490 34 L N 0.890 122.034 121.223 -0.131 0.000 2.263 34 L HA -0.201 4.139 4.340 0.000 0.000 0.216 34 L C 1.936 178.716 176.870 -0.149 0.000 1.111 34 L CA 1.570 56.286 54.840 -0.208 0.000 0.773 34 L CB -0.735 41.191 42.059 -0.221 0.000 0.906 34 L HN 0.842 nan 8.230 nan 0.000 0.439 35 T N -6.175 108.326 114.554 -0.089 0.000 3.044 35 T HA 0.136 4.486 4.350 0.000 0.000 0.260 35 T C 0.405 175.090 174.700 -0.025 0.000 1.019 35 T CA -0.566 61.501 62.100 -0.055 0.000 0.921 35 T CB 0.017 68.867 68.868 -0.031 0.000 1.053 35 T HN -0.047 nan 8.240 nan 0.000 0.533 36 D N 1.374 121.754 120.400 -0.033 0.000 2.302 36 D HA 0.317 4.957 4.640 0.000 0.000 0.248 36 D C -0.614 175.686 176.300 0.001 0.000 1.094 36 D CA -0.300 53.709 54.000 0.015 0.000 0.897 36 D CB 0.648 41.454 40.800 0.010 0.000 1.200 36 D HN 0.253 nan 8.370 nan 0.000 0.429 37 Y N 0.882 121.176 120.300 -0.009 0.000 2.300 37 Y HA 0.169 4.719 4.550 0.000 0.000 0.328 37 Y C 1.509 177.409 175.900 -0.000 0.000 1.270 37 Y CA -0.029 58.070 58.100 -0.002 0.000 1.352 37 Y CB 0.818 39.279 38.460 0.001 0.000 1.286 37 Y HN 0.089 nan 8.280 nan 0.000 0.536 38 R N 2.351 122.938 120.500 0.146 0.000 2.726 38 R HA 0.190 4.530 4.340 0.000 0.000 0.272 38 R C -2.363 174.012 176.300 0.124 0.000 1.097 38 R CA -1.536 54.623 56.100 0.099 0.000 1.198 38 R CB -0.273 30.062 30.300 0.058 0.000 1.114 38 R HN 0.400 nan 8.270 nan 0.000 0.550 39 P HA -0.064 nan 4.420 nan 0.000 0.264 39 P C -1.205 176.130 177.300 0.057 0.000 1.183 39 P CA 0.178 63.316 63.100 0.063 0.000 0.763 39 P CB 0.415 32.141 31.700 0.042 0.000 0.807 40 L N 3.117 124.373 121.223 0.056 0.000 2.319 40 L HA 0.494 4.834 4.340 0.000 0.000 0.281 40 L C -0.608 176.244 176.870 -0.030 0.000 1.005 40 L CA 0.080 54.925 54.840 0.009 0.000 0.828 40 L CB 1.436 43.496 42.059 0.002 0.000 1.227 40 L HN 0.147 nan 8.230 nan 0.000 0.415 41 S N 5.857 121.493 115.700 -0.107 0.000 2.454 41 S HA 0.749 5.219 4.470 0.000 0.000 0.306 41 S C -0.568 173.852 174.600 -0.300 0.000 1.100 41 S CA -0.386 57.729 58.200 -0.142 0.000 1.087 41 S CB 1.059 64.223 63.200 -0.060 0.000 1.019 41 S HN 0.524 nan 8.310 nan 0.000 0.480 42 I N 2.487 122.799 120.570 -0.430 0.000 2.499 42 I HA 0.315 4.485 4.170 0.000 0.000 0.288 42 I C -0.595 175.464 176.117 -0.097 0.000 1.048 42 I CA -0.407 60.705 61.300 -0.312 0.000 1.062 42 I CB 2.348 40.084 38.000 -0.441 0.000 1.238 42 I HN 0.422 nan 8.210 nan 0.000 0.426 43 T N 6.879 121.396 114.554 -0.062 0.000 2.788 43 T HA 0.534 4.884 4.350 0.000 0.000 0.296 43 T C -0.030 174.701 174.700 0.052 0.000 1.009 43 T CA -0.441 61.669 62.100 0.016 0.000 0.949 43 T CB 0.741 69.617 68.868 0.014 0.000 0.946 43 T HN 0.255 nan 8.240 nan 0.000 0.453 44 L N 2.422 123.688 121.223 0.072 0.000 2.439 44 L HA 0.346 4.686 4.340 0.000 0.000 0.261 44 L C 0.884 177.816 176.870 0.102 0.000 1.153 44 L CA -0.425 54.462 54.840 0.078 0.000 0.808 44 L CB 0.299 42.397 42.059 0.066 0.000 1.126 44 L HN 0.682 nan 8.230 nan 0.000 0.460 45 D N 0.138 120.593 120.400 0.092 0.000 2.697 45 D HA -0.305 4.335 4.640 0.000 0.000 0.235 45 D C 0.261 176.620 176.300 0.100 0.000 1.167 45 D CA 0.812 54.858 54.000 0.078 0.000 0.656 45 D CB -0.725 40.104 40.800 0.048 0.000 1.025 45 D HN 0.535 nan 8.370 nan 0.000 0.419 46 Y N 0.300 120.603 120.300 0.005 0.000 2.231 46 Y HA 0.335 4.885 4.550 0.000 0.000 0.294 46 Y C 1.407 177.304 175.900 -0.004 0.000 1.120 46 Y CA 1.229 59.330 58.100 0.001 0.000 1.141 46 Y CB 0.021 38.481 38.460 -0.000 0.000 1.022 46 Y HN 0.274 nan 8.280 nan 0.000 0.523 47 A N 1.675 124.520 122.820 0.043 0.000 2.343 47 A HA 0.238 4.558 4.320 0.000 0.000 0.305 47 A C 0.948 178.507 177.584 -0.041 0.000 1.308 47 A CA -0.561 51.452 52.037 -0.040 0.000 0.949 47 A CB 0.185 19.195 19.000 0.017 0.000 1.148 47 A HN 0.318 nan 8.150 nan 0.000 0.545 48 K N 2.129 122.481 120.400 -0.079 0.000 2.217 48 K HA -0.055 4.265 4.320 0.000 0.000 0.202 48 K C 1.057 177.648 176.600 -0.015 0.000 1.051 48 K CA 1.301 57.561 56.287 -0.046 0.000 0.952 48 K CB 0.041 32.504 32.500 -0.063 0.000 0.736 48 K HN 0.678 nan 8.250 nan 0.000 0.453 49 K N 0.574 120.961 120.400 -0.021 0.000 2.444 49 K HA 0.138 4.458 4.320 0.000 0.000 0.193 49 K C 0.457 177.066 176.600 0.015 0.000 1.024 49 K CA -0.150 56.133 56.287 -0.006 0.000 1.077 49 K CB 0.436 32.923 32.500 -0.023 0.000 0.833 49 K HN 0.057 nan 8.250 nan 0.000 0.517 50 A N 0.870 123.701 122.820 0.017 0.000 2.366 50 A HA 0.048 4.368 4.320 0.000 0.000 0.249 50 A C 0.144 177.766 177.584 0.063 0.000 1.084 50 A CA -0.189 51.871 52.037 0.037 0.000 0.794 50 A CB 0.298 19.317 19.000 0.032 0.000 1.034 50 A HN 0.101 nan 8.150 nan 0.000 0.491 51 D N -0.162 120.282 120.400 0.072 0.000 2.347 51 D HA 0.320 4.960 4.640 0.000 0.000 0.213 51 D C 0.606 176.901 176.300 -0.008 0.000 0.985 51 D CA 1.727 55.766 54.000 0.065 0.000 0.879 51 D CB 0.379 41.213 40.800 0.058 0.000 0.919 51 D HN 0.822 nan 8.370 nan 0.000 0.526 52 G N -0.520 108.287 108.800 0.011 0.000 2.476 52 G HA2 0.448 4.408 3.960 0.000 0.000 0.309 52 G HA3 0.448 4.408 3.960 0.000 0.000 0.309 52 G C -1.046 173.874 174.900 0.033 0.000 1.575 52 G CA -0.439 44.666 45.100 0.007 0.000 0.913 52 G HN 0.049 nan 8.290 nan 0.000 0.623 53 S N -0.181 115.548 115.700 0.049 0.000 2.618 53 S HA 0.988 5.458 4.470 0.000 0.000 0.277 53 S C -0.474 174.173 174.600 0.077 0.000 1.138 53 S CA -0.305 57.936 58.200 0.068 0.000 0.844 53 S CB 2.305 65.555 63.200 0.083 0.000 1.127 53 S HN 2.427 nan 8.310 nan 0.000 0.474 54 A N 0.838 123.701 122.820 0.073 0.000 2.488 54 A HA 0.689 5.009 4.320 0.000 0.000 0.295 54 A C -1.646 175.943 177.584 0.008 0.000 1.045 54 A CA -0.587 51.478 52.037 0.046 0.000 0.703 54 A CB 1.408 20.425 19.000 0.029 0.000 1.271 54 A HN 1.292 nan 8.150 nan 0.000 0.400 55 L N 3.361 124.552 121.223 -0.052 0.000 2.280 55 L HA 0.704 5.044 4.340 0.000 0.000 0.287 55 L C -1.075 175.703 176.870 -0.153 0.000 1.023 55 L CA -0.274 54.467 54.840 -0.165 0.000 0.819 55 L CB 1.337 43.123 42.059 -0.456 0.000 1.212 55 L HN 0.432 nan 8.230 nan 0.000 0.420 56 V N 5.605 125.447 119.914 -0.119 0.000 2.398 56 V HA 0.446 4.566 4.120 0.000 0.000 0.286 56 V C -0.095 175.937 176.094 -0.105 0.000 1.026 56 V CA -0.691 61.537 62.300 -0.119 0.000 0.868 56 V CB 1.532 33.301 31.823 -0.090 0.000 0.982 56 V HN 0.651 nan 8.190 nan 0.000 0.443 57 K N 4.803 125.140 120.400 -0.105 0.000 2.389 57 K HA 0.503 4.823 4.320 0.000 0.000 0.261 57 K C -1.143 175.430 176.600 -0.046 0.000 1.014 57 K CA -0.646 55.599 56.287 -0.070 0.000 0.920 57 K CB 1.557 34.018 32.500 -0.064 0.000 1.149 57 K HN 0.417 nan 8.250 nan 0.000 0.444 58 L N 3.562 124.771 121.223 -0.023 0.000 2.283 58 L HA 0.399 4.739 4.340 0.000 0.000 0.281 58 L C 0.588 177.471 176.870 0.021 0.000 1.033 58 L CA 0.785 55.636 54.840 0.019 0.000 0.848 58 L CB 0.356 42.446 42.059 0.052 0.000 1.226 58 L HN 0.874 nan 8.230 nan 0.000 0.429 59 G N 3.518 112.334 108.800 0.025 0.000 2.591 59 G HA2 -0.430 3.530 3.960 0.000 0.000 0.298 59 G HA3 -0.430 3.530 3.960 0.000 0.000 0.298 59 G C 0.709 175.614 174.900 0.008 0.000 1.195 59 G CA 0.684 45.795 45.100 0.019 0.000 0.989 59 G HN 1.052 nan 8.290 nan 0.000 0.551 60 T N -1.610 112.949 114.554 0.010 0.000 3.065 60 T HA 0.370 4.720 4.350 0.000 0.000 0.252 60 T C 1.152 175.853 174.700 0.001 0.000 1.099 60 T CA 1.493 63.599 62.100 0.010 0.000 1.063 60 T CB -0.103 68.779 68.868 0.022 0.000 0.948 60 T HN 0.833 nan 8.240 nan 0.000 0.506 61 T N 3.599 118.145 114.554 -0.014 0.000 2.870 61 T HA 0.451 4.801 4.350 0.000 0.000 0.300 61 T C -0.225 174.448 174.700 -0.045 0.000 0.989 61 T CA 0.088 62.161 62.100 -0.046 0.000 1.139 61 T CB 0.370 69.189 68.868 -0.082 0.000 0.920 61 T HN 0.294 nan 8.240 nan 0.000 0.537 62 M N 3.454 123.027 119.600 -0.046 0.000 2.197 62 M HA 0.449 4.929 4.480 0.000 0.000 0.301 62 M C -1.196 175.082 176.300 -0.038 0.000 0.987 62 M CA -0.855 54.417 55.300 -0.046 0.000 0.921 62 M CB 2.191 34.766 32.600 -0.040 0.000 1.569 62 M HN 0.279 nan 8.290 nan 0.000 0.431 63 V N 4.146 124.035 119.914 -0.041 0.000 2.604 63 V HA 0.535 4.655 4.120 0.000 0.000 0.305 63 V C -1.002 175.089 176.094 -0.005 0.000 1.043 63 V CA -0.816 61.478 62.300 -0.010 0.000 0.888 63 V CB 2.365 34.179 31.823 -0.015 0.000 0.995 63 V HN 0.693 nan 8.190 nan 0.000 0.429 64 L N 4.684 125.935 121.223 0.047 0.000 2.305 64 L HA 0.921 5.261 4.340 0.000 0.000 0.284 64 L C 0.006 176.937 176.870 0.101 0.000 1.013 64 L CA -0.098 54.773 54.840 0.051 0.000 0.819 64 L CB 1.154 43.247 42.059 0.057 0.000 1.227 64 L HN 0.781 nan 8.230 nan 0.000 0.417 65 A N 3.372 126.239 122.820 0.078 0.000 2.350 65 A HA 0.945 5.265 4.320 0.000 0.000 0.324 65 A C -0.262 177.371 177.584 0.080 0.000 1.118 65 A CA 0.002 52.096 52.037 0.096 0.000 0.783 65 A CB 1.404 20.452 19.000 0.080 0.000 1.236 65 A HN 0.932 nan 8.150 nan 0.000 0.457 66 G N 0.314 109.165 108.800 0.085 0.000 2.682 66 G HA2 0.620 4.580 3.960 0.000 0.000 0.300 66 G HA3 0.620 4.580 3.960 0.000 0.000 0.300 66 G C -0.474 174.476 174.900 0.083 0.000 1.391 66 G CA 0.064 45.204 45.100 0.067 0.000 0.990 66 G HN 1.180 nan 8.290 nan 0.000 0.501 67 T N -1.373 113.223 114.554 0.070 0.000 2.895 67 T HA 0.771 5.121 4.350 0.000 0.000 0.283 67 T C -0.522 174.237 174.700 0.099 0.000 1.014 67 T CA -0.840 61.312 62.100 0.086 0.000 1.037 67 T CB 2.301 71.190 68.868 0.035 0.000 1.006 67 T HN 0.416 nan 8.240 nan 0.000 0.468 68 K N 1.718 122.218 120.400 0.166 0.000 2.601 68 K HA 0.603 4.923 4.320 0.000 0.000 0.249 68 K C -1.688 175.085 176.600 0.288 0.000 0.966 68 K CA -0.642 55.755 56.287 0.184 0.000 0.827 68 K CB 1.160 33.745 32.500 0.141 0.000 1.178 68 K HN 0.489 nan 8.250 nan 0.000 0.437 69 L N 2.708 124.062 121.223 0.220 0.000 2.325 69 L HA 0.533 4.873 4.340 0.000 0.000 0.279 69 L C -0.225 176.911 176.870 0.444 0.000 1.054 69 L CA 0.177 55.165 54.840 0.247 0.000 0.804 69 L CB 1.367 43.390 42.059 -0.060 0.000 1.200 69 L HN 0.657 nan 8.230 nan 0.000 0.436 70 E N 2.457 122.999 120.200 0.570 0.000 2.408 70 E HA 0.506 4.856 4.350 0.000 0.000 0.275 70 E C -1.318 175.530 176.600 0.413 0.000 0.935 70 E CA -0.754 55.948 56.400 0.504 0.000 0.775 70 E CB 2.665 32.660 29.700 0.493 0.000 1.277 70 E HN 0.338 nan 8.360 nan 0.000 0.455 71 I N 2.112 122.780 120.570 0.164 0.000 2.312 71 I HA 0.280 4.450 4.170 0.000 0.000 0.290 71 I C -0.635 175.486 176.117 0.007 0.000 1.008 71 I CA -0.214 61.041 61.300 -0.074 0.000 1.226 71 I CB 0.866 38.699 38.000 -0.279 0.000 1.371 71 I HN 0.257 nan 8.210 nan 0.000 0.468 72 D N 4.693 125.099 120.400 0.011 0.000 2.547 72 D HA 0.376 5.016 4.640 0.000 0.000 0.231 72 D C -0.076 176.237 176.300 0.021 0.000 1.099 72 D CA -0.521 53.510 54.000 0.051 0.000 0.901 72 D CB 1.735 42.607 40.800 0.119 0.000 1.478 72 D HN 0.369 nan 8.370 nan 0.000 0.471 73 K N 1.569 121.990 120.400 0.036 0.000 2.412 73 K HA 0.368 4.688 4.320 0.000 0.000 0.281 73 K C -2.244 174.407 176.600 0.084 0.000 1.027 73 K CA -1.051 55.256 56.287 0.033 0.000 0.989 73 K CB -0.744 31.771 32.500 0.025 0.000 0.935 73 K HN 0.279 nan 8.250 nan 0.000 0.475 74 P HA 0.071 nan 4.420 nan 0.000 0.272 74 P C -0.671 176.766 177.300 0.228 0.000 1.230 74 P CA -0.412 62.762 63.100 0.124 0.000 0.788 74 P CB 0.176 31.903 31.700 0.045 0.000 0.949 75 Y N -0.302 119.987 120.300 -0.019 0.000 2.610 75 Y HA 0.069 4.619 4.550 -0.000 0.000 0.332 75 Y C 2.383 178.276 175.900 -0.012 0.000 1.201 75 Y CA 0.341 58.432 58.100 -0.014 0.000 1.465 75 Y CB -1.049 37.401 38.460 -0.017 0.000 1.283 75 Y HN 0.575 nan 8.280 nan 0.000 0.563 76 E N 1.810 122.072 120.200 0.103 0.000 2.171 76 E HA -0.237 4.113 4.350 0.000 0.000 0.197 76 E C 1.763 178.404 176.600 0.068 0.000 0.997 76 E CA 1.859 58.293 56.400 0.056 0.000 0.810 76 E CB -1.207 28.502 29.700 0.015 0.000 0.738 76 E HN 0.851 nan 8.360 nan 0.000 0.467 77 D N 0.279 120.740 120.400 0.101 0.000 2.103 77 D HA -0.028 4.612 4.640 0.000 0.000 0.199 77 D C 1.880 178.222 176.300 0.071 0.000 0.978 77 D CA 1.701 55.752 54.000 0.085 0.000 0.829 77 D CB -0.490 40.372 40.800 0.103 0.000 0.981 77 D HN 0.689 nan 8.370 nan 0.000 0.464 78 T N -1.792 112.817 114.554 0.091 0.000 3.254 78 T HA 0.515 4.865 4.350 0.000 0.000 0.385 78 T C -2.432 172.281 174.700 0.021 0.000 1.528 78 T CA -1.256 60.858 62.100 0.024 0.000 1.212 78 T CB 1.494 70.335 68.868 -0.045 0.000 1.145 78 T HN 0.007 nan 8.240 nan 0.000 0.631 79 P HA 0.130 nan 4.420 nan 0.000 0.231 79 P C 0.620 177.920 177.300 0.001 0.000 1.168 79 P CA 0.392 63.504 63.100 0.019 0.000 0.779 79 P CB 0.156 31.866 31.700 0.017 0.000 0.844 80 N N -0.643 118.051 118.700 -0.010 0.000 2.275 80 N HA 0.146 4.886 4.740 0.000 0.000 0.236 80 N C -0.153 175.341 175.510 -0.027 0.000 1.154 80 N CA 0.110 53.151 53.050 -0.016 0.000 0.866 80 N CB 0.342 38.821 38.487 -0.012 0.000 1.093 80 N HN 0.228 nan 8.380 nan 0.000 0.515 81 Q N -0.845 118.930 119.800 -0.041 0.000 2.372 81 Q HA 0.567 4.907 4.340 0.000 0.000 0.273 81 Q C 0.091 176.046 176.000 -0.075 0.000 1.078 81 Q CA -0.926 54.839 55.803 -0.064 0.000 0.806 81 Q CB 2.428 31.108 28.738 -0.096 0.000 1.332 81 Q HN 0.218 nan 8.270 nan 0.000 0.435 82 G N 1.443 110.207 108.800 -0.059 0.000 2.621 82 G HA2 0.247 4.207 3.960 0.000 0.000 0.271 82 G HA3 0.247 4.207 3.960 0.000 0.000 0.271 82 G C -0.334 174.480 174.900 -0.143 0.000 1.236 82 G CA -0.332 44.737 45.100 -0.052 0.000 0.958 82 G HN 0.525 nan 8.290 nan 0.000 0.512 83 N N -0.922 117.683 118.700 -0.159 0.000 2.314 83 N HA 0.461 5.201 4.740 0.000 0.000 0.304 83 N C -1.418 173.949 175.510 -0.239 0.000 1.073 83 N CA -0.490 52.398 53.050 -0.269 0.000 0.822 83 N CB 2.485 40.775 38.487 -0.329 0.000 1.280 83 N HN 0.334 nan 8.380 nan 0.000 0.489 84 L N 2.052 123.131 121.223 -0.240 0.000 2.349 84 L HA 0.615 4.955 4.340 0.000 0.000 0.278 84 L C -1.349 175.393 176.870 -0.214 0.000 0.996 84 L CA -0.356 54.362 54.840 -0.203 0.000 0.825 84 L CB 0.918 42.899 42.059 -0.131 0.000 1.243 84 L HN 0.490 nan 8.230 nan 0.000 0.412 85 I N 6.168 126.586 120.570 -0.253 0.000 2.420 85 I HA 0.362 4.532 4.170 0.000 0.000 0.282 85 I C -0.614 175.500 176.117 -0.004 0.000 1.019 85 I CA -0.736 60.455 61.300 -0.182 0.000 1.130 85 I CB 1.740 39.491 38.000 -0.415 0.000 1.262 85 I HN 0.279 nan 8.210 nan 0.000 0.454 86 V N 5.507 125.435 119.914 0.023 0.000 2.607 86 V HA 0.360 4.480 4.120 0.000 0.000 0.289 86 V C -0.167 175.986 176.094 0.099 0.000 1.053 86 V CA -0.432 61.907 62.300 0.065 0.000 0.996 86 V CB 1.679 33.524 31.823 0.037 0.000 0.995 86 V HN 0.764 nan 8.190 nan 0.000 0.476 87 N N 2.548 121.320 118.700 0.120 0.000 2.478 87 N HA 0.536 5.276 4.740 0.000 0.000 0.291 87 N C -1.484 174.070 175.510 0.073 0.000 1.090 87 N CA -0.332 52.786 53.050 0.113 0.000 0.911 87 N CB 1.925 40.515 38.487 0.172 0.000 1.546 87 N HN 0.373 nan 8.380 nan 0.000 0.500 88 V N 2.227 122.151 119.914 0.017 0.000 2.581 88 V HA 0.550 4.670 4.120 0.000 0.000 0.303 88 V C -0.321 175.692 176.094 -0.135 0.000 1.041 88 V CA -0.551 61.726 62.300 -0.038 0.000 0.907 88 V CB 1.774 33.587 31.823 -0.017 0.000 0.994 88 V HN 0.618 nan 8.190 nan 0.000 0.442 89 E N 3.744 123.771 120.200 -0.287 0.000 2.260 89 E HA 0.496 4.846 4.350 0.000 0.000 0.266 89 E C -1.557 174.881 176.600 -0.271 0.000 0.887 89 E CA -0.583 55.580 56.400 -0.396 0.000 0.777 89 E CB 2.383 31.563 29.700 -0.867 0.000 1.205 89 E HN 0.505 nan 8.360 nan 0.000 0.414 90 L N 4.132 125.284 121.223 -0.118 0.000 2.307 90 L HA 0.395 4.735 4.340 0.000 0.000 0.282 90 L C 0.996 177.860 176.870 -0.010 0.000 1.051 90 L CA -0.271 54.563 54.840 -0.010 0.000 0.804 90 L CB 0.880 42.983 42.059 0.075 0.000 1.197 90 L HN 0.535 nan 8.230 nan 0.000 0.431 91 L N 0.646 121.892 121.223 0.038 0.000 2.577 91 L HA 0.248 4.588 4.340 0.000 0.000 0.225 91 L C -0.992 175.910 176.870 0.054 0.000 1.053 91 L CA -0.378 54.490 54.840 0.047 0.000 0.866 91 L CB -0.876 41.232 42.059 0.082 0.000 1.132 91 L HN 0.565 nan 8.230 nan 0.000 0.486 105 E N -1.657 118.547 120.200 0.007 0.000 1.555 105 E HA -0.018 4.332 4.350 0.000 0.000 0.232 105 E C 0.422 177.030 176.600 0.013 0.000 1.063 105 E CA 0.145 56.550 56.400 0.008 0.000 1.393 105 E CB -0.720 28.984 29.700 0.005 0.000 4.318 105 E HN 0.196 nan 8.360 nan 0.000 0.821 106 N N 1.335 120.046 118.700 0.019 0.000 2.300 106 N HA -0.002 4.738 4.740 0.000 0.000 0.179 106 N C 1.695 177.225 175.510 0.032 0.000 1.016 106 N CA 1.229 54.299 53.050 0.033 0.000 0.876 106 N CB -0.006 38.514 38.487 0.056 0.000 0.979 106 N HN 0.249 nan 8.380 nan 0.000 0.432 107 A N 1.963 124.797 122.820 0.024 0.000 1.858 107 A HA -0.088 4.232 4.320 0.000 0.000 0.216 107 A C 2.320 179.909 177.584 0.008 0.000 1.190 107 A CA 0.972 53.014 52.037 0.009 0.000 0.617 107 A CB -0.785 18.209 19.000 -0.010 0.000 0.827 107 A HN 0.150 nan 8.150 nan 0.000 0.443 108 I N -0.551 120.026 120.570 0.011 0.000 2.163 108 I HA -0.285 3.885 4.170 0.000 0.000 0.243 108 I C 2.664 178.788 176.117 0.013 0.000 1.085 108 I CA 1.880 63.189 61.300 0.014 0.000 1.347 108 I CB -0.342 37.666 38.000 0.015 0.000 1.044 108 I HN 0.523 nan 8.210 nan 0.000 0.408 109 E N 1.156 121.363 120.200 0.011 0.000 2.110 109 E HA -0.230 4.120 4.350 0.000 0.000 0.193 109 E C 2.365 178.969 176.600 0.007 0.000 0.988 109 E CA 1.245 57.649 56.400 0.008 0.000 0.804 109 E CB -0.015 29.690 29.700 0.008 0.000 0.745 109 E HN 0.466 nan 8.360 nan 0.000 0.458 110 L N 0.339 121.568 121.223 0.011 0.000 2.056 110 L HA -0.164 4.176 4.340 0.000 0.000 0.207 110 L C 2.660 179.535 176.870 0.009 0.000 1.078 110 L CA 1.196 56.040 54.840 0.008 0.000 0.749 110 L CB -0.389 41.675 42.059 0.008 0.000 0.901 110 L HN 0.156 nan 8.230 nan 0.000 0.433 111 A N 0.108 122.936 122.820 0.013 0.000 1.865 111 A HA -0.240 4.080 4.320 0.000 0.000 0.217 111 A C 2.355 179.949 177.584 0.015 0.000 1.191 111 A CA 1.774 53.823 52.037 0.020 0.000 0.623 111 A CB -0.526 18.490 19.000 0.027 0.000 0.826 111 A HN 0.342 nan 8.150 nan 0.000 0.444 112 R N -0.816 119.691 120.500 0.011 0.000 2.081 112 R HA -0.074 4.266 4.340 0.000 0.000 0.235 112 R C 2.052 178.352 176.300 -0.001 0.000 1.131 112 R CA 1.432 57.535 56.100 0.006 0.000 0.960 112 R CB -0.678 29.625 30.300 0.004 0.000 0.856 112 R HN 0.387 nan 8.270 nan 0.000 0.436 113 V N 0.716 120.628 119.914 -0.004 0.000 2.343 113 V HA -0.215 3.905 4.120 0.000 0.000 0.247 113 V C 2.375 178.466 176.094 -0.004 0.000 1.051 113 V CA 1.581 63.874 62.300 -0.011 0.000 1.036 113 V CB -0.284 31.528 31.823 -0.017 0.000 0.654 113 V HN 0.124 nan 8.190 nan 0.000 0.451 114 V N 0.327 120.244 119.914 0.005 0.000 2.261 114 V HA -0.289 3.831 4.120 0.000 0.000 0.246 114 V C 2.449 178.550 176.094 0.012 0.000 1.047 114 V CA 2.358 64.665 62.300 0.013 0.000 1.015 114 V CB -0.727 31.108 31.823 0.020 0.000 0.642 114 V HN 0.692 nan 8.190 nan 0.000 0.446 115 D N 0.179 120.584 120.400 0.008 0.000 2.127 115 D HA -0.282 4.358 4.640 0.000 0.000 0.190 115 D C 2.344 178.642 176.300 -0.004 0.000 1.000 115 D CA 2.086 56.086 54.000 -0.000 0.000 0.839 115 D CB -0.130 40.668 40.800 -0.003 0.000 0.955 115 D HN 0.306 nan 8.370 nan 0.000 0.446 116 R N -0.141 120.356 120.500 -0.005 0.000 2.103 116 R HA -0.156 4.184 4.340 0.000 0.000 0.242 116 R C 2.646 178.945 176.300 -0.000 0.000 1.142 116 R CA 1.986 58.082 56.100 -0.007 0.000 0.960 116 R CB -0.286 30.007 30.300 -0.012 0.000 0.858 116 R HN 0.304 nan 8.270 nan 0.000 0.439 117 S N -0.140 115.562 115.700 0.004 0.000 2.461 117 S HA -0.007 4.463 4.470 0.000 0.000 0.228 117 S C 1.932 176.555 174.600 0.038 0.000 1.005 117 S CA 0.494 58.703 58.200 0.015 0.000 0.942 117 S CB -0.083 63.123 63.200 0.010 0.000 0.776 117 S HN 0.252 nan 8.310 nan 0.000 0.514 118 L N 0.380 121.621 121.223 0.030 0.000 2.240 118 L HA 0.189 4.529 4.340 0.000 0.000 0.211 118 L C 3.062 179.943 176.870 0.017 0.000 1.106 118 L CA 0.942 55.802 54.840 0.034 0.000 0.793 118 L CB -0.255 41.814 42.059 0.017 0.000 0.927 118 L HN 0.333 nan 8.230 nan 0.000 0.446 119 R N -0.098 120.404 120.500 0.004 0.000 2.087 119 R HA -0.077 4.263 4.340 0.000 0.000 0.216 119 R C 1.663 177.965 176.300 0.003 0.000 1.114 119 R CA 1.022 57.114 56.100 -0.012 0.000 1.002 119 R CB 0.138 30.422 30.300 -0.026 0.000 0.903 119 R HN 0.208 nan 8.270 nan 0.000 0.445 120 D N 0.315 120.722 120.400 0.012 0.000 2.219 120 D HA -0.109 4.531 4.640 0.000 0.000 0.205 120 D C 1.797 178.127 176.300 0.050 0.000 0.970 120 D CA 1.506 55.518 54.000 0.021 0.000 0.851 120 D CB -0.027 40.781 40.800 0.012 0.000 0.943 120 D HN 0.296 nan 8.370 nan 0.000 0.488 121 S N 0.279 116.026 115.700 0.080 0.000 2.453 121 S HA -0.088 4.382 4.470 0.000 0.000 0.231 121 S C 0.886 175.609 174.600 0.204 0.000 1.005 121 S CA 0.151 58.449 58.200 0.164 0.000 0.949 121 S CB -0.072 63.261 63.200 0.221 0.000 0.774 121 S HN 0.029 nan 8.310 nan 0.000 0.510 122 K N 0.367 120.817 120.400 0.083 0.000 3.096 122 K HA -0.180 4.140 4.320 0.000 0.000 0.266 122 K C 0.915 177.437 176.600 -0.131 0.000 1.043 122 K CA 0.701 56.984 56.287 -0.007 0.000 0.758 122 K CB -2.260 30.242 32.500 0.003 0.000 1.260 122 K HN 0.608 nan 8.250 nan 0.000 0.481 123 A N -0.012 122.779 122.820 -0.049 0.000 1.930 123 A HA 0.008 4.328 4.320 0.000 0.000 0.215 123 A C 0.973 178.432 177.584 -0.208 0.000 1.176 123 A CA 0.727 52.667 52.037 -0.162 0.000 0.632 123 A CB 0.163 19.235 19.000 0.120 0.000 0.819 123 A HN 0.291 nan 8.150 nan 0.000 0.445 124 L N 0.589 121.732 121.223 -0.134 0.000 2.282 124 L HA 0.439 4.779 4.340 0.000 0.000 0.288 124 L C -1.019 175.772 176.870 -0.132 0.000 1.033 124 L CA -0.660 54.089 54.840 -0.151 0.000 0.807 124 L CB 1.343 43.329 42.059 -0.123 0.000 1.209 124 L HN 0.127 nan 8.230 nan 0.000 0.423 125 D N 4.695 125.011 120.400 -0.141 0.000 2.393 125 D HA 0.131 4.771 4.640 0.000 0.000 0.232 125 D C 1.033 177.283 176.300 -0.084 0.000 1.192 125 D CA 0.043 53.979 54.000 -0.107 0.000 0.882 125 D CB 0.775 41.511 40.800 -0.106 0.000 1.038 125 D HN 0.659 nan 8.370 nan 0.000 0.499 126 L N 2.670 123.848 121.223 -0.075 0.000 2.275 126 L HA -0.112 4.228 4.340 0.000 0.000 0.215 126 L C 2.422 179.264 176.870 -0.047 0.000 1.119 126 L CA 1.230 56.029 54.840 -0.068 0.000 0.790 126 L CB -0.424 41.583 42.059 -0.087 0.000 0.919 126 L HN 0.460 nan 8.230 nan 0.000 0.443 127 T N -3.589 110.939 114.554 -0.043 0.000 3.055 127 T HA -0.118 4.232 4.350 0.000 0.000 0.265 127 T C 1.467 176.157 174.700 -0.016 0.000 1.111 127 T CA 0.538 62.620 62.100 -0.029 0.000 1.118 127 T CB -0.077 68.774 68.868 -0.029 0.000 0.909 127 T HN 0.161 nan 8.240 nan 0.000 0.501 128 K N 0.606 120.995 120.400 -0.018 0.000 2.675 128 K HA 0.396 4.716 4.320 0.000 0.000 0.213 128 K C 0.249 176.871 176.600 0.037 0.000 1.074 128 K CA -0.147 56.140 56.287 -0.000 0.000 1.172 128 K CB 0.031 32.519 32.500 -0.020 0.000 0.927 128 K HN 0.393 nan 8.250 nan 0.000 0.471 129 L N 0.933 122.192 121.223 0.061 0.000 2.965 129 L HA 0.209 4.549 4.340 0.000 0.000 0.254 129 L C -0.444 176.524 176.870 0.163 0.000 1.220 129 L CA -0.337 54.609 54.840 0.178 0.000 1.023 129 L CB 1.038 43.181 42.059 0.139 0.000 1.355 129 L HN -0.140 nan 8.230 nan 0.000 0.545 130 V N 0.429 120.388 119.914 0.075 0.000 2.465 130 V HA 0.248 4.368 4.120 0.000 0.000 0.279 130 V C 1.023 177.112 176.094 -0.008 0.000 1.045 130 V CA -0.105 62.202 62.300 0.011 0.000 0.938 130 V CB 2.159 33.979 31.823 -0.003 0.000 0.986 130 V HN 0.200 nan 8.190 nan 0.000 0.467 131 I N 2.082 122.600 120.570 -0.087 0.000 2.834 131 I HA 0.212 4.382 4.170 0.000 0.000 0.239 131 I C 0.722 176.798 176.117 -0.068 0.000 1.073 131 I CA 0.470 61.706 61.300 -0.105 0.000 1.459 131 I CB 0.275 38.129 38.000 -0.242 0.000 1.288 131 I HN 0.557 nan 8.210 nan 0.000 0.455 132 E N 2.020 122.174 120.200 -0.078 0.000 2.145 132 E HA 0.296 4.646 4.350 0.000 0.000 0.262 132 E C -2.401 174.175 176.600 -0.040 0.000 0.883 132 E CA -2.198 54.172 56.400 -0.050 0.000 0.748 132 E CB 1.444 31.113 29.700 -0.050 0.000 1.140 132 E HN -0.016 nan 8.360 nan 0.000 0.417 133 P HA -0.082 nan 4.420 nan 0.000 0.262 133 P C 0.879 178.169 177.300 -0.015 0.000 1.182 133 P CA 0.998 64.087 63.100 -0.019 0.000 0.761 133 P CB 0.578 32.271 31.700 -0.013 0.000 0.795 134 G N 1.491 110.285 108.800 -0.010 0.000 2.328 134 G HA2 -0.417 3.543 3.960 0.000 0.000 0.256 134 G HA3 -0.417 3.543 3.960 0.000 0.000 0.256 134 G C 1.243 176.139 174.900 -0.007 0.000 1.014 134 G CA 1.017 46.115 45.100 -0.004 0.000 0.620 134 G HN 0.799 nan 8.290 nan 0.000 0.530 135 K N -0.433 119.956 120.400 -0.019 0.000 2.108 135 K HA 0.713 5.033 4.320 0.000 0.000 0.204 135 K C 1.400 177.978 176.600 -0.037 0.000 1.036 135 K CA 2.178 58.450 56.287 -0.026 0.000 0.965 135 K CB -0.225 32.256 32.500 -0.031 0.000 0.804 135 K HN 2.121 nan 8.250 nan 0.000 0.454 136 S N -0.562 115.101 115.700 -0.061 0.000 2.566 136 S HA 0.594 5.064 4.470 0.000 0.000 0.273 136 S C -0.574 173.944 174.600 -0.137 0.000 1.157 136 S CA -0.125 58.017 58.200 -0.098 0.000 0.938 136 S CB 0.900 64.021 63.200 -0.132 0.000 1.087 136 S HN 1.120 nan 8.310 nan 0.000 0.474 137 V N -0.829 119.005 119.914 -0.133 0.000 3.102 137 V HA 0.792 4.912 4.120 0.000 0.000 0.312 137 V C -1.045 174.967 176.094 -0.137 0.000 1.135 137 V CA -1.520 60.703 62.300 -0.128 0.000 1.022 137 V CB 0.810 32.611 31.823 -0.037 0.000 1.056 137 V HN 0.990 nan 8.190 nan 0.000 0.436 138 W N 0.391 121.680 121.300 -0.017 0.000 2.238 138 W HA 0.596 5.256 4.660 -0.000 0.000 0.321 138 W C 0.294 176.779 176.519 -0.058 0.000 1.293 138 W CA 0.029 57.364 57.345 -0.016 0.000 1.204 138 W CB 1.336 30.782 29.460 -0.024 0.000 1.167 138 W HN 0.617 nan 8.180 nan 0.000 0.553 139 T N 3.036 117.742 114.554 0.252 0.000 2.770 139 T HA 0.319 4.669 4.350 0.000 0.000 0.283 139 T C -0.561 174.115 174.700 -0.041 0.000 0.988 139 T CA -0.651 61.440 62.100 -0.016 0.000 0.957 139 T CB 0.922 69.718 68.868 -0.120 0.000 0.930 139 T HN 0.048 nan 8.240 nan 0.000 0.443 140 V N 4.431 124.255 119.914 -0.150 0.000 2.334 140 V HA 0.256 4.376 4.120 0.000 0.000 0.267 140 V C -0.674 175.332 176.094 -0.147 0.000 1.040 140 V CA -0.907 61.338 62.300 -0.091 0.000 0.866 140 V CB 0.109 31.879 31.823 -0.088 0.000 1.019 140 V HN 0.843 nan 8.190 nan 0.000 0.468 141 W N 5.867 127.194 121.300 0.046 0.000 2.387 141 W HA 0.528 5.188 4.660 -0.000 0.000 0.310 141 W C -0.210 176.334 176.519 0.041 0.000 1.181 141 W CA -0.508 56.868 57.345 0.052 0.000 1.333 141 W CB 0.908 30.407 29.460 0.065 0.000 1.286 141 W HN 0.353 nan 8.180 nan 0.000 0.455 142 L N 5.636 126.992 121.223 0.222 0.000 2.272 142 L HA 0.444 4.784 4.340 0.000 0.000 0.289 142 L C -0.647 176.342 176.870 0.199 0.000 1.032 142 L CA -0.173 54.764 54.840 0.162 0.000 0.810 142 L CB 0.493 42.604 42.059 0.088 0.000 1.205 142 L HN 0.302 nan 8.230 nan 0.000 0.422 143 D N 5.027 125.547 120.400 0.200 0.000 2.593 143 D HA 0.364 5.004 4.640 0.000 0.000 0.251 143 D C -1.053 175.413 176.300 0.276 0.000 1.140 143 D CA -0.199 53.952 54.000 0.251 0.000 0.855 143 D CB 2.593 43.564 40.800 0.284 0.000 1.267 143 D HN 0.230 nan 8.370 nan 0.000 0.532 144 V N 3.090 123.163 119.914 0.264 0.000 2.384 144 V HA 0.264 4.384 4.120 0.000 0.000 0.287 144 V C -1.013 175.230 176.094 0.247 0.000 1.020 144 V CA -0.645 61.785 62.300 0.217 0.000 0.850 144 V CB 1.046 32.929 31.823 0.101 0.000 0.987 144 V HN 0.411 nan 8.190 nan 0.000 0.436 145 Y N 3.249 123.567 120.300 0.030 0.000 2.345 145 Y HA 0.484 5.034 4.550 0.000 0.000 0.331 145 Y C 0.134 176.043 175.900 0.014 0.000 0.959 145 Y CA -0.861 57.257 58.100 0.029 0.000 1.204 145 Y CB 2.016 40.498 38.460 0.037 0.000 1.135 145 Y HN 0.400 nan 8.280 nan 0.000 0.477 146 V N 6.426 126.368 119.914 0.048 0.000 2.405 146 V HA 0.063 4.183 4.120 0.000 0.000 0.264 146 V C 0.853 176.987 176.094 0.068 0.000 1.048 146 V CA 0.235 62.550 62.300 0.025 0.000 0.966 146 V CB 0.413 32.220 31.823 -0.027 0.000 1.015 146 V HN 0.824 nan 8.190 nan 0.000 0.477 147 L N 2.181 123.444 121.223 0.067 0.000 2.357 147 L HA 0.398 4.738 4.340 0.000 0.000 0.211 147 L C 0.386 177.297 176.870 0.068 0.000 1.075 147 L CA 0.553 55.440 54.840 0.079 0.000 0.830 147 L CB 0.260 42.359 42.059 0.067 0.000 0.996 147 L HN 0.524 nan 8.230 nan 0.000 0.467 148 D N -0.819 119.609 120.400 0.047 0.000 2.542 148 D HA 0.165 4.805 4.640 0.000 0.000 0.252 148 D C -1.415 174.922 176.300 0.062 0.000 1.222 148 D CA -0.496 53.539 54.000 0.059 0.000 0.895 148 D CB 1.189 42.007 40.800 0.029 0.000 1.207 148 D HN -0.066 nan 8.370 nan 0.000 0.558 149 Y N 2.278 122.584 120.300 0.011 0.000 2.636 149 Y HA 0.402 4.952 4.550 0.000 0.000 0.341 149 Y C 1.343 177.248 175.900 0.009 0.000 1.169 149 Y CA -0.135 57.970 58.100 0.009 0.000 1.498 149 Y CB 0.706 39.169 38.460 0.006 0.000 1.362 149 Y HN 0.552 nan 8.280 nan 0.000 0.494 150 G N 2.563 111.398 108.800 0.059 0.000 3.337 150 G HA2 0.421 4.381 3.960 0.000 0.000 0.246 150 G HA3 0.421 4.381 3.960 0.000 0.000 0.246 150 G C 0.391 175.329 174.900 0.063 0.000 1.131 150 G CA 0.162 45.307 45.100 0.076 0.000 0.773 150 G HN 1.024 nan 8.290 nan 0.000 0.544 151 G N 0.322 109.153 108.800 0.051 0.000 2.692 151 G HA2 0.140 4.100 3.960 0.000 0.000 0.686 151 G HA3 0.140 4.100 3.960 0.000 0.000 0.686 151 G C 0.022 174.891 174.900 -0.051 0.000 1.243 151 G CA 0.051 45.189 45.100 0.064 0.000 0.782 151 G HN 1.268 nan 8.290 nan 0.000 0.625 152 N N -1.026 117.656 118.700 -0.030 0.000 2.727 152 N HA -0.179 4.561 4.740 0.000 0.000 0.251 152 N C 1.390 176.846 175.510 -0.091 0.000 1.040 152 N CA 1.708 54.732 53.050 -0.044 0.000 0.712 152 N CB -0.974 37.491 38.487 -0.037 0.000 0.912 152 N HN 1.412 nan 8.380 nan 0.000 0.545 153 V N -0.011 119.785 119.914 -0.195 0.000 2.515 153 V HA -0.204 3.916 4.120 0.000 0.000 0.250 153 V C 2.308 178.335 176.094 -0.112 0.000 1.058 153 V CA 1.724 63.868 62.300 -0.259 0.000 1.064 153 V CB -0.434 31.092 31.823 -0.495 0.000 0.675 153 V HN 0.570 nan 8.190 nan 0.000 0.461 154 L N 0.535 121.723 121.223 -0.058 0.000 2.012 154 L HA -0.209 4.131 4.340 0.000 0.000 0.210 154 L C 2.031 178.910 176.870 0.015 0.000 1.073 154 L CA 2.219 57.051 54.840 -0.014 0.000 0.748 154 L CB -0.878 41.181 42.059 0.001 0.000 0.891 154 L HN 0.315 nan 8.230 nan 0.000 0.431 155 D N -0.271 120.156 120.400 0.044 0.000 2.144 155 D HA -0.102 4.538 4.640 0.000 0.000 0.200 155 D C 2.212 178.552 176.300 0.066 0.000 0.978 155 D CA 1.438 55.498 54.000 0.100 0.000 0.833 155 D CB -0.252 40.678 40.800 0.218 0.000 0.961 155 D HN 0.504 nan 8.370 nan 0.000 0.470 156 A N 0.152 122.992 122.820 0.032 0.000 1.930 156 A HA -0.161 4.159 4.320 0.000 0.000 0.217 156 A C 2.473 180.053 177.584 -0.007 0.000 1.175 156 A CA 1.075 53.113 52.037 0.002 0.000 0.627 156 A CB -0.898 18.084 19.000 -0.030 0.000 0.815 156 A HN 0.330 nan 8.150 nan 0.000 0.443 157 C N -1.234 118.060 119.300 -0.009 0.000 2.432 157 C HA -0.089 4.371 4.460 0.000 0.000 0.277 157 C C 3.054 178.055 174.990 0.018 0.000 1.249 157 C CA 1.614 60.633 59.018 0.002 0.000 1.725 157 C CB -1.444 26.294 27.740 -0.003 0.000 2.028 157 C HN 0.640 nan 8.230 nan 0.000 0.477 158 T N 1.562 116.130 114.554 0.024 0.000 2.699 158 T HA -0.170 4.180 4.350 0.000 0.000 0.268 158 T C 1.668 176.388 174.700 0.033 0.000 1.036 158 T CA 1.455 63.576 62.100 0.034 0.000 1.147 158 T CB -0.348 68.546 68.868 0.043 0.000 0.862 158 T HN 0.460 nan 8.240 nan 0.000 0.446 159 L N 0.593 121.826 121.223 0.016 0.000 1.994 159 L HA -0.101 4.239 4.340 0.000 0.000 0.208 159 L C 3.087 179.959 176.870 0.003 0.000 1.071 159 L CA 1.372 56.210 54.840 -0.003 0.000 0.745 159 L CB -0.769 41.269 42.059 -0.035 0.000 0.892 159 L HN 0.235 nan 8.230 nan 0.000 0.431 160 A N -0.421 122.399 122.820 0.001 0.000 1.892 160 A HA -0.240 4.080 4.320 0.000 0.000 0.218 160 A C 2.494 180.100 177.584 0.038 0.000 1.188 160 A CA 2.316 54.360 52.037 0.011 0.000 0.631 160 A CB -0.801 18.205 19.000 0.012 0.000 0.822 160 A HN 0.409 nan 8.150 nan 0.000 0.447 161 S N -0.476 115.251 115.700 0.045 0.000 2.378 161 S HA -0.183 4.287 4.470 0.000 0.000 0.221 161 S C 1.924 176.567 174.600 0.071 0.000 1.037 161 S CA 1.601 59.835 58.200 0.056 0.000 1.069 161 S CB -0.840 62.390 63.200 0.050 0.000 1.006 161 S HN 0.345 nan 8.310 nan 0.000 0.423 162 V N 2.187 122.153 119.914 0.087 0.000 2.278 162 V HA -0.311 3.809 4.120 0.000 0.000 0.251 162 V C 2.632 178.847 176.094 0.202 0.000 1.062 162 V CA 1.988 64.379 62.300 0.152 0.000 1.038 162 V CB -1.281 30.628 31.823 0.143 0.000 0.646 162 V HN 0.583 nan 8.190 nan 0.000 0.447 163 A N -0.439 122.450 122.820 0.116 0.000 1.902 163 A HA -0.086 4.234 4.320 0.000 0.000 0.217 163 A C 2.385 180.038 177.584 0.115 0.000 1.181 163 A CA 2.060 54.159 52.037 0.104 0.000 0.623 163 A CB -0.718 18.301 19.000 0.032 0.000 0.818 163 A HN 0.615 nan 8.150 nan 0.000 0.443 164 A N -0.511 122.359 122.820 0.083 0.000 1.969 164 A HA 0.066 4.386 4.320 0.000 0.000 0.218 164 A C 2.122 179.732 177.584 0.044 0.000 1.169 164 A CA 1.295 53.370 52.037 0.063 0.000 0.635 164 A CB -0.475 18.559 19.000 0.057 0.000 0.810 164 A HN 0.464 nan 8.150 nan 0.000 0.445 165 L N -2.483 118.766 121.223 0.043 0.000 2.109 165 L HA -0.133 4.207 4.340 0.000 0.000 0.207 165 L C 2.359 179.174 176.870 -0.093 0.000 1.086 165 L CA 1.106 55.921 54.840 -0.041 0.000 0.760 165 L CB -0.479 41.539 42.059 -0.068 0.000 0.910 165 L HN 0.448 nan 8.230 nan 0.000 0.437 166 Y N -0.550 119.733 120.300 -0.028 0.000 2.509 166 Y HA -0.149 4.401 4.550 0.000 0.000 0.293 166 Y C 2.409 178.289 175.900 -0.034 0.000 1.133 166 Y CA 1.149 59.231 58.100 -0.030 0.000 1.283 166 Y CB -0.134 38.320 38.460 -0.011 0.000 1.001 166 Y HN 0.259 nan 8.280 nan 0.000 0.555 167 N N -0.535 118.221 118.700 0.094 0.000 2.353 167 N HA -0.038 4.702 4.740 0.000 0.000 0.185 167 N C -0.224 175.273 175.510 -0.022 0.000 1.098 167 N CA 0.171 53.247 53.050 0.044 0.000 0.872 167 N CB 0.261 38.780 38.487 0.053 0.000 0.970 167 N HN 0.070 nan 8.380 nan 0.000 0.467 168 T N 1.556 116.072 114.554 -0.064 0.000 2.916 168 T HA 0.100 4.450 4.350 0.000 0.000 0.303 168 T C -0.086 174.495 174.700 -0.199 0.000 1.025 168 T CA 0.386 62.410 62.100 -0.127 0.000 1.142 168 T CB 1.124 69.900 68.868 -0.153 0.000 0.947 168 T HN 0.002 nan 8.240 nan 0.000 0.544 169 K N 2.526 122.763 120.400 -0.271 0.000 2.235 169 K HA 0.525 4.845 4.320 0.000 0.000 0.266 169 K C -0.712 175.465 176.600 -0.704 0.000 0.980 169 K CA -0.502 55.536 56.287 -0.415 0.000 0.849 169 K CB 1.314 33.577 32.500 -0.394 0.000 1.098 169 K HN 0.339 nan 8.250 nan 0.000 0.445 170 V N 4.129 123.671 119.914 -0.620 0.000 2.617 170 V HA 0.388 4.508 4.120 0.000 0.000 0.298 170 V C -0.367 175.384 176.094 -0.571 0.000 1.048 170 V CA -0.761 61.134 62.300 -0.674 0.000 0.964 170 V CB 0.495 32.005 31.823 -0.522 0.000 1.004 170 V HN 0.581 nan 8.190 nan 0.000 0.466 171 Y N 0.852 121.107 120.300 -0.074 0.000 2.568 171 Y HA 0.638 5.188 4.550 0.000 0.000 0.327 171 Y C 0.794 176.799 175.900 0.174 0.000 1.163 171 Y CA -0.930 57.212 58.100 0.070 0.000 1.219 171 Y CB 0.875 39.393 38.460 0.097 0.000 1.308 171 Y HN 0.612 nan 8.280 nan 0.000 0.503 172 K N 0.428 121.024 120.400 0.326 0.000 2.401 172 K HA 0.485 4.805 4.320 0.000 0.000 0.278 172 K C -0.865 175.869 176.600 0.223 0.000 1.018 172 K CA -0.424 55.995 56.287 0.221 0.000 0.981 172 K CB -0.208 32.380 32.500 0.147 0.000 0.933 172 K HN 0.501 nan 8.250 nan 0.000 0.477 173 V N 2.276 122.294 119.914 0.174 0.000 2.318 173 V HA 0.509 4.629 4.120 0.000 0.000 0.271 173 V C 0.756 176.877 176.094 0.046 0.000 1.030 173 V CA -0.598 61.761 62.300 0.097 0.000 0.844 173 V CB 0.296 32.141 31.823 0.037 0.000 1.015 173 V HN 1.024 nan 8.190 nan 0.000 0.460 174 E N 3.103 123.324 120.200 0.035 0.000 2.366 174 E HA 0.649 4.999 4.350 0.000 0.000 0.266 174 E C 0.094 176.694 176.600 -0.000 0.000 1.051 174 E CA 0.362 56.774 56.400 0.020 0.000 0.884 174 E CB 0.901 30.612 29.700 0.020 0.000 1.006 174 E HN 1.066 nan 8.360 nan 0.000 0.417 181 S N 0.147 115.837 115.700 -0.017 0.000 2.739 181 S HA 0.860 5.330 4.470 0.000 0.000 0.306 181 S C -0.171 174.436 174.600 0.012 0.000 1.115 181 S CA -0.203 57.993 58.200 -0.006 0.000 0.985 181 S CB 1.319 64.519 63.200 0.001 0.000 1.133 181 S HN 1.447 nan 8.310 nan 0.000 0.541 182 V N 2.502 122.440 119.914 0.039 0.000 2.407 182 V HA 0.386 4.506 4.120 0.000 0.000 0.278 182 V C 0.251 176.379 176.094 0.057 0.000 1.037 182 V CA -0.976 61.384 62.300 0.100 0.000 0.900 182 V CB 1.038 32.968 31.823 0.178 0.000 0.983 182 V HN 0.882 nan 8.190 nan 0.000 0.459 183 N N 3.963 122.706 118.700 0.071 0.000 2.527 183 N HA 0.236 4.976 4.740 0.000 0.000 0.236 183 N C 0.496 175.975 175.510 -0.052 0.000 0.999 183 N CA -0.547 52.511 53.050 0.014 0.000 0.935 183 N CB 0.680 39.187 38.487 0.034 0.000 1.132 183 N HN 0.613 nan 8.380 nan 0.000 0.511 184 K N 1.834 122.106 120.400 -0.212 0.000 2.522 184 K HA -0.005 4.315 4.320 0.000 0.000 0.194 184 K C 0.226 176.510 176.600 -0.528 0.000 1.026 184 K CA 0.260 56.165 56.287 -0.637 0.000 1.119 184 K CB 0.041 32.182 32.500 -0.600 0.000 0.856 184 K HN 0.620 nan 8.250 nan 0.000 0.513 185 N N -0.868 117.729 118.700 -0.171 0.000 2.177 185 N HA -0.006 4.734 4.740 0.000 0.000 0.218 185 N C -0.312 175.236 175.510 0.063 0.000 1.182 185 N CA -0.053 52.973 53.050 -0.041 0.000 0.882 185 N CB 0.307 38.772 38.487 -0.036 0.000 1.052 185 N HN 0.019 nan 8.380 nan 0.000 0.519 186 E N 0.458 120.727 120.200 0.115 0.000 2.145 186 E HA 0.568 4.918 4.350 0.000 0.000 0.270 186 E C -1.034 175.720 176.600 0.256 0.000 0.906 186 E CA -0.916 55.572 56.400 0.147 0.000 0.761 186 E CB 1.373 31.134 29.700 0.103 0.000 1.116 186 E HN 0.156 nan 8.360 nan 0.000 0.408 187 V N 4.104 124.127 119.914 0.182 0.000 2.385 187 V HA 0.114 4.234 4.120 0.000 0.000 0.269 187 V C 1.372 177.483 176.094 0.028 0.000 1.043 187 V CA -0.319 62.035 62.300 0.090 0.000 0.906 187 V CB 0.967 32.801 31.823 0.019 0.000 0.995 187 V HN 0.788 nan 8.190 nan 0.000 0.467 188 V N 4.363 124.280 119.914 0.005 0.000 2.346 188 V HA 0.307 4.427 4.120 0.000 0.000 0.244 188 V C 1.256 177.328 176.094 -0.036 0.000 1.037 188 V CA 2.008 64.312 62.300 0.007 0.000 1.029 188 V CB -0.121 31.730 31.823 0.047 0.000 0.663 188 V HN 1.024 nan 8.190 nan 0.000 0.454 189 G N -1.156 107.587 108.800 -0.095 0.000 2.435 189 G HA2 0.379 4.339 3.960 0.000 0.000 0.296 189 G HA3 0.379 4.339 3.960 0.000 0.000 0.296 189 G C -1.474 173.326 174.900 -0.166 0.000 1.240 189 G CA -0.677 44.361 45.100 -0.103 0.000 0.872 189 G HN 0.168 nan 8.290 nan 0.000 0.480 190 K N -0.948 119.360 120.400 -0.153 0.000 2.312 190 K HA 0.709 5.029 4.320 0.000 0.000 0.236 190 K C -0.977 175.492 176.600 -0.219 0.000 1.079 190 K CA -0.934 55.238 56.287 -0.192 0.000 0.900 190 K CB 1.440 33.853 32.500 -0.145 0.000 1.297 190 K HN 0.175 nan 8.250 nan 0.000 0.498 191 L N 2.802 123.873 121.223 -0.254 0.000 2.439 191 L HA 0.144 4.484 4.340 0.000 0.000 0.269 191 L C -1.960 174.767 176.870 -0.238 0.000 1.179 191 L CA -1.700 52.981 54.840 -0.264 0.000 0.828 191 L CB -0.203 41.686 42.059 -0.284 0.000 1.106 191 L HN 0.461 nan 8.230 nan 0.000 0.467 192 P HA 0.084 nan 4.420 nan 0.000 0.252 192 P C -0.838 176.333 177.300 -0.215 0.000 1.694 192 P CA 0.149 63.148 63.100 -0.168 0.000 1.163 192 P CB -0.249 31.378 31.700 -0.120 0.000 1.934 193 L N 3.208 124.267 121.223 -0.274 0.000 2.272 193 L HA 0.290 4.630 4.340 0.000 0.000 0.289 193 L C 1.591 178.310 176.870 -0.253 0.000 1.032 193 L CA -0.608 54.028 54.840 -0.340 0.000 0.810 193 L CB 1.031 42.691 42.059 -0.665 0.000 1.205 193 L HN 0.066 nan 8.230 nan 0.000 0.422 194 N N 2.354 120.843 118.700 -0.352 0.000 2.173 194 N HA -0.042 4.698 4.740 0.000 0.000 0.184 194 N C -0.685 174.631 175.510 -0.323 0.000 1.025 194 N CA 1.196 53.962 53.050 -0.473 0.000 0.852 194 N CB 0.244 38.206 38.487 -0.875 0.000 0.998 194 N HN 0.532 nan 8.380 nan 0.000 0.427 195 Y N -2.658 117.716 120.300 0.125 0.000 2.702 195 Y HA 0.502 5.052 4.550 0.000 0.000 0.336 195 Y C -2.970 173.071 175.900 0.235 0.000 1.203 195 Y CA -2.683 55.524 58.100 0.178 0.000 1.072 195 Y CB -0.008 38.507 38.460 0.092 0.000 1.327 195 Y HN -0.190 nan 8.280 nan 0.000 0.456 196 P HA 0.402 nan 4.420 nan 0.000 0.274 196 P C -0.925 176.520 177.300 0.242 0.000 1.256 196 P CA -0.237 63.035 63.100 0.287 0.000 0.795 196 P CB 1.972 33.692 31.700 0.034 0.000 1.038 197 V N 0.651 120.670 119.914 0.174 0.000 2.709 197 V HA 0.352 4.472 4.120 0.000 0.000 0.308 197 V C 0.160 176.309 176.094 0.091 0.000 1.062 197 V CA -0.790 61.589 62.300 0.132 0.000 0.901 197 V CB 2.194 34.103 31.823 0.143 0.000 1.003 197 V HN 0.492 nan 8.190 nan 0.000 0.425 198 V N 1.223 121.193 119.914 0.093 0.000 2.628 198 V HA 0.812 4.932 4.120 0.000 0.000 0.306 198 V C -0.200 175.975 176.094 0.135 0.000 1.045 198 V CA -0.312 62.038 62.300 0.084 0.000 0.905 198 V CB 1.848 33.696 31.823 0.041 0.000 0.997 198 V HN 0.796 nan 8.190 nan 0.000 0.436 199 T N 5.512 120.136 114.554 0.117 0.000 2.779 199 T HA 0.724 5.074 4.350 0.000 0.000 0.280 199 T C -0.595 174.236 174.700 0.218 0.000 0.987 199 T CA 0.042 62.229 62.100 0.144 0.000 0.966 199 T CB 1.021 69.940 68.868 0.085 0.000 0.933 199 T HN 0.586 nan 8.240 nan 0.000 0.442 200 I N 2.720 123.470 120.570 0.300 0.000 2.362 200 I HA 0.315 4.485 4.170 0.000 0.000 0.289 200 I C 0.237 176.535 176.117 0.301 0.000 0.994 200 I CA -0.052 61.472 61.300 0.374 0.000 1.158 200 I CB 1.804 40.055 38.000 0.418 0.000 1.315 200 I HN 0.493 nan 8.210 nan 0.000 0.451 201 S N 5.025 120.847 115.700 0.203 0.000 2.457 201 S HA 0.600 5.070 4.470 0.000 0.000 0.289 201 S C -0.342 174.307 174.600 0.082 0.000 1.163 201 S CA -0.582 57.687 58.200 0.115 0.000 1.078 201 S CB 1.221 64.451 63.200 0.050 0.000 0.987 201 S HN 0.287 nan 8.310 nan 0.000 0.482 202 V N 3.171 123.158 119.914 0.122 0.000 2.378 202 V HA 0.645 4.765 4.120 0.000 0.000 0.288 202 V C 0.239 176.372 176.094 0.066 0.000 1.016 202 V CA -0.750 61.605 62.300 0.092 0.000 0.840 202 V CB 1.215 33.135 31.823 0.161 0.000 0.994 202 V HN 0.964 nan 8.190 nan 0.000 0.431 203 A N 4.397 127.236 122.820 0.032 0.000 2.304 203 A HA 0.766 5.086 4.320 0.000 0.000 0.301 203 A C -0.097 177.522 177.584 0.058 0.000 1.132 203 A CA -0.609 51.455 52.037 0.045 0.000 0.819 203 A CB 0.836 19.864 19.000 0.046 0.000 1.094 203 A HN 0.803 nan 8.150 nan 0.000 0.492 204 K N 2.276 122.719 120.400 0.072 0.000 2.354 204 K HA 0.494 4.814 4.320 0.000 0.000 0.257 204 K C -1.542 175.129 176.600 0.118 0.000 1.062 204 K CA -0.099 56.238 56.287 0.084 0.000 0.971 204 K CB 0.550 33.087 32.500 0.062 0.000 1.305 204 K HN 0.317 nan 8.250 nan 0.000 0.449 205 V N 4.987 125.016 119.914 0.191 0.000 2.370 205 V HA 0.215 4.335 4.120 0.000 0.000 0.279 205 V C 0.680 176.954 176.094 0.300 0.000 1.029 205 V CA -0.337 62.122 62.300 0.266 0.000 0.870 205 V CB 0.861 32.960 31.823 0.461 0.000 0.984 205 V HN 1.070 nan 8.190 nan 0.000 0.451 206 D N 4.357 124.870 120.400 0.189 0.000 4.072 206 D HA -0.295 4.345 4.640 0.000 0.000 0.146 206 D C 1.257 177.586 176.300 0.048 0.000 0.777 206 D CA 2.473 56.556 54.000 0.137 0.000 1.099 206 D CB -0.292 40.642 40.800 0.223 0.000 0.497 206 D HN 0.830 nan 8.370 nan 0.000 0.483 207 K N -0.060 120.289 120.400 -0.085 0.000 2.478 207 K HA 0.284 4.604 4.320 0.000 0.000 0.205 207 K C -0.263 176.079 176.600 -0.431 0.000 1.033 207 K CA -0.362 55.754 56.287 -0.285 0.000 1.091 207 K CB 0.169 32.441 32.500 -0.380 0.000 0.844 207 K HN 0.307 nan 8.250 nan 0.000 0.507 208 Y N 0.801 121.144 120.300 0.072 0.000 2.509 208 Y HA 0.466 5.016 4.550 0.000 0.000 0.341 208 Y C -0.258 175.628 175.900 -0.023 0.000 1.038 208 Y CA -1.340 56.771 58.100 0.018 0.000 1.089 208 Y CB 1.637 40.108 38.460 0.018 0.000 1.241 208 Y HN -0.141 nan 8.280 nan 0.000 0.468 209 L N 3.055 124.332 121.223 0.091 0.000 2.307 209 L HA 0.684 5.024 4.340 0.000 0.000 0.284 209 L C -1.033 175.799 176.870 -0.064 0.000 1.023 209 L CA -0.911 53.942 54.840 0.022 0.000 0.810 209 L CB 1.370 43.443 42.059 0.024 0.000 1.231 209 L HN 0.344 nan 8.230 nan 0.000 0.423 210 V N 4.131 123.992 119.914 -0.089 0.000 2.443 210 V HA 0.301 4.421 4.120 0.000 0.000 0.293 210 V C 0.005 176.029 176.094 -0.117 0.000 1.021 210 V CA -0.667 61.526 62.300 -0.178 0.000 0.848 210 V CB 2.304 33.957 31.823 -0.282 0.000 0.998 210 V HN 0.399 nan 8.190 nan 0.000 0.424 211 V N 4.237 124.070 119.914 -0.135 0.000 2.555 211 V HA 0.234 4.354 4.120 0.000 0.000 0.286 211 V C 0.517 176.432 176.094 -0.298 0.000 1.044 211 V CA 0.204 62.407 62.300 -0.161 0.000 1.026 211 V CB 0.987 32.736 31.823 -0.123 0.000 0.981 211 V HN 1.163 nan 8.190 nan 0.000 0.480 212 D N 4.371 124.541 120.400 -0.383 0.000 3.278 212 D HA -0.123 4.517 4.640 0.000 0.000 0.233 212 D C -2.303 173.859 176.300 -0.230 0.000 1.149 212 D CA -0.047 53.673 54.000 -0.466 0.000 0.957 212 D CB 0.021 40.190 40.800 -1.051 0.000 0.913 212 D HN 0.403 nan 8.370 nan 0.000 0.409 213 P HA 0.151 nan 4.420 nan 0.000 0.275 213 P C 0.082 177.373 177.300 -0.014 0.000 1.227 213 P CA -0.259 62.820 63.100 -0.035 0.000 0.781 213 P CB 0.831 32.537 31.700 0.011 0.000 0.906 214 D N 2.760 123.169 120.400 0.015 0.000 2.425 214 D HA -0.004 4.636 4.640 0.000 0.000 0.274 214 D C 1.319 177.653 176.300 0.057 0.000 1.242 214 D CA -0.494 53.523 54.000 0.028 0.000 1.060 214 D CB -0.097 40.721 40.800 0.030 0.000 1.112 214 D HN 0.078 nan 8.370 nan 0.000 0.561 215 L N 0.122 121.386 121.223 0.068 0.000 2.012 215 L HA -0.155 4.185 4.340 0.000 0.000 0.210 215 L C 1.691 178.600 176.870 0.064 0.000 1.073 215 L CA 2.002 56.895 54.840 0.088 0.000 0.748 215 L CB -0.924 41.188 42.059 0.088 0.000 0.891 215 L HN 0.327 nan 8.230 nan 0.000 0.431 216 D N -0.573 119.856 120.400 0.048 0.000 2.117 216 D HA -0.175 4.465 4.640 0.000 0.000 0.197 216 D C 2.161 178.488 176.300 0.045 0.000 0.987 216 D CA 1.311 55.331 54.000 0.034 0.000 0.829 216 D CB 0.027 40.839 40.800 0.020 0.000 0.961 216 D HN 0.458 nan 8.370 nan 0.000 0.460 217 E N 0.415 120.659 120.200 0.073 0.000 2.153 217 E HA -0.132 4.218 4.350 0.000 0.000 0.194 217 E C 1.911 178.567 176.600 0.094 0.000 0.988 217 E CA 0.630 57.098 56.400 0.114 0.000 0.811 217 E CB 0.030 29.829 29.700 0.164 0.000 0.746 217 E HN 0.355 nan 8.360 nan 0.000 0.466 218 E N 0.081 120.327 120.200 0.077 0.000 2.204 218 E HA -0.121 4.229 4.350 0.000 0.000 0.194 218 E C 1.886 178.521 176.600 0.057 0.000 0.989 218 E CA 1.184 57.628 56.400 0.072 0.000 0.824 218 E CB 0.121 29.875 29.700 0.089 0.000 0.756 218 E HN 0.201 nan 8.360 nan 0.000 0.477 219 S N 0.181 115.909 115.700 0.046 0.000 2.558 219 S HA -0.008 4.462 4.470 0.000 0.000 0.217 219 S C 1.795 176.409 174.600 0.023 0.000 0.975 219 S CA 0.125 58.340 58.200 0.026 0.000 0.912 219 S CB -0.324 62.884 63.200 0.012 0.000 0.776 219 S HN 0.396 nan 8.310 nan 0.000 0.526 220 I N -1.056 119.535 120.570 0.034 0.000 4.139 220 I HA 0.398 4.568 4.170 0.000 0.000 0.335 220 I C 0.729 176.879 176.117 0.055 0.000 1.327 220 I CA -0.815 60.504 61.300 0.030 0.000 1.112 220 I CB -0.067 37.938 38.000 0.008 0.000 1.058 220 I HN 0.222 nan 8.210 nan 0.000 0.396 221 M N 0.592 120.234 119.600 0.070 0.000 2.226 221 M HA 0.270 4.750 4.480 0.000 0.000 0.324 221 M C -0.032 176.303 176.300 0.059 0.000 1.112 221 M CA 0.375 55.725 55.300 0.082 0.000 1.176 221 M CB 0.758 33.408 32.600 0.082 0.000 1.430 221 M HN -0.090 nan 8.290 nan 0.000 0.462 222 D N 1.611 122.047 120.400 0.059 0.000 2.106 222 D HA 0.279 4.919 4.640 0.000 0.000 0.203 222 D C 0.299 176.619 176.300 0.034 0.000 0.977 222 D CA 1.472 55.497 54.000 0.042 0.000 0.844 222 D CB 0.175 40.999 40.800 0.040 0.000 1.002 222 D HN 0.735 nan 8.370 nan 0.000 0.461 223 A N -0.324 122.518 122.820 0.037 0.000 2.612 223 A HA 0.551 4.871 4.320 0.000 0.000 0.293 223 A C -1.288 176.315 177.584 0.032 0.000 1.075 223 A CA -0.813 51.241 52.037 0.028 0.000 0.680 223 A CB 1.688 20.698 19.000 0.017 0.000 1.279 223 A HN 0.054 nan 8.150 nan 0.000 0.411 224 K N 0.598 121.011 120.400 0.021 0.000 2.328 224 K HA 0.870 5.190 4.320 0.000 0.000 0.246 224 K C -1.356 175.238 176.600 -0.010 0.000 0.955 224 K CA -0.599 55.700 56.287 0.020 0.000 0.817 224 K CB 2.258 34.773 32.500 0.024 0.000 1.208 224 K HN 0.746 nan 8.250 nan 0.000 0.432 225 I N 1.182 121.745 120.570 -0.012 0.000 2.545 225 I HA 0.318 4.488 4.170 0.000 0.000 0.292 225 I C -1.480 174.539 176.117 -0.163 0.000 1.040 225 I CA -0.497 60.729 61.300 -0.124 0.000 1.068 225 I CB 2.334 40.257 38.000 -0.129 0.000 1.251 225 I HN 0.824 nan 8.210 nan 0.000 0.424 226 S N 6.744 122.254 115.700 -0.315 0.000 2.478 226 S HA 0.618 5.088 4.470 0.000 0.000 0.312 226 S C -0.969 173.389 174.600 -0.404 0.000 1.094 226 S CA -0.395 57.689 58.200 -0.192 0.000 1.081 226 S CB 1.012 64.159 63.200 -0.089 0.000 1.007 226 S HN 0.377 nan 8.310 nan 0.000 0.475 227 F N 1.248 121.189 119.950 -0.014 0.000 2.458 227 F HA 0.511 5.038 4.527 -0.000 0.000 0.336 227 F C 0.748 176.420 175.800 -0.214 0.000 1.114 227 F CA -0.568 57.338 58.000 -0.158 0.000 0.987 227 F CB 1.752 40.658 39.000 -0.157 0.000 1.130 227 F HN 0.370 nan 8.300 nan 0.000 0.458 228 S N 2.551 118.144 115.700 -0.177 0.000 2.489 228 S HA 0.629 5.099 4.470 0.000 0.000 0.291 228 S C -1.356 173.057 174.600 -0.312 0.000 1.151 228 S CA -0.556 57.569 58.200 -0.126 0.000 1.082 228 S CB 0.608 63.771 63.200 -0.061 0.000 1.019 228 S HN 0.440 nan 8.310 nan 0.000 0.492 229 Y N 0.690 121.022 120.300 0.053 0.000 2.477 229 Y HA 0.411 4.961 4.550 0.000 0.000 0.347 229 Y C 0.915 176.791 175.900 -0.040 0.000 0.981 229 Y CA -0.983 57.122 58.100 0.008 0.000 1.033 229 Y CB 1.684 40.143 38.460 -0.002 0.000 1.245 229 Y HN 0.640 nan 8.280 nan 0.000 0.455 230 T N -1.165 113.427 114.554 0.062 0.000 2.874 230 T HA 0.250 4.600 4.350 0.000 0.000 0.281 230 T C -2.187 172.432 174.700 -0.135 0.000 0.994 230 T CA -2.116 59.890 62.100 -0.156 0.000 1.015 230 T CB 1.484 70.097 68.868 -0.425 0.000 1.028 230 T HN 0.308 nan 8.240 nan 0.000 0.523 231 P HA -0.083 nan 4.420 nan 0.000 0.219 231 P C 1.076 178.306 177.300 -0.116 0.000 1.146 231 P CA 0.936 63.959 63.100 -0.128 0.000 0.808 231 P CB -0.060 31.580 31.700 -0.099 0.000 0.779 232 D N -0.987 119.326 120.400 -0.145 0.000 2.349 232 D HA -0.031 4.609 4.640 0.000 0.000 0.224 232 D C 0.278 176.542 176.300 -0.059 0.000 1.029 232 D CA 0.049 53.995 54.000 -0.090 0.000 0.879 232 D CB -0.302 40.447 40.800 -0.086 0.000 0.906 232 D HN -0.056 nan 8.370 nan 0.000 0.528 233 L N -0.229 120.969 121.223 -0.041 0.000 3.600 233 L HA -0.185 4.155 4.340 0.000 0.000 0.424 233 L C -0.071 176.875 176.870 0.125 0.000 1.260 233 L CA 0.303 55.157 54.840 0.023 0.000 0.883 233 L CB -2.358 39.651 42.059 -0.083 0.000 1.895 233 L HN 0.198 nan 8.230 nan 0.000 0.827 234 K N 0.346 120.807 120.400 0.102 0.000 2.201 234 K HA 0.584 4.904 4.320 0.000 0.000 0.278 234 K C 0.435 177.095 176.600 0.100 0.000 1.027 234 K CA -0.723 55.614 56.287 0.082 0.000 0.909 234 K CB 0.695 33.202 32.500 0.012 0.000 1.062 234 K HN 0.247 nan 8.250 nan 0.000 0.465 235 I N 4.353 124.949 120.570 0.042 0.000 2.533 235 I HA -0.053 4.117 4.170 0.000 0.000 0.284 235 I C 0.713 176.783 176.117 -0.079 0.000 1.109 235 I CA -0.058 61.163 61.300 -0.132 0.000 1.412 235 I CB 1.064 39.021 38.000 -0.072 0.000 1.396 235 I HN 0.468 nan 8.210 nan 0.000 0.543 236 V N 4.961 124.805 119.914 -0.117 0.000 3.502 236 V HA 0.419 4.539 4.120 0.000 0.000 0.288 236 V C 0.493 176.555 176.094 -0.053 0.000 1.461 236 V CA 0.371 62.641 62.300 -0.051 0.000 1.029 236 V CB 0.882 32.695 31.823 -0.017 0.000 0.843 236 V HN 0.948 nan 8.190 nan 0.000 0.438 237 G N 0.425 109.171 108.800 -0.091 0.000 2.657 237 G HA2 0.550 4.510 3.960 0.000 0.000 0.303 237 G HA3 0.550 4.510 3.960 0.000 0.000 0.303 237 G C -1.590 173.225 174.900 -0.142 0.000 1.457 237 G CA -0.427 44.621 45.100 -0.088 0.000 0.982 237 G HN 0.025 nan 8.290 nan 0.000 0.583 238 I N 0.698 121.171 120.570 -0.162 0.000 2.582 238 I HA 0.543 4.713 4.170 0.000 0.000 0.292 238 I C -0.608 175.367 176.117 -0.236 0.000 1.066 238 I CA -0.898 60.222 61.300 -0.300 0.000 1.053 238 I CB 2.640 40.448 38.000 -0.320 0.000 1.241 238 I HN 0.430 nan 8.210 nan 0.000 0.421 239 Q N 5.816 125.452 119.800 -0.274 0.000 2.337 239 Q HA 0.286 4.626 4.340 0.000 0.000 0.260 239 Q C -1.027 174.865 176.000 -0.179 0.000 0.982 239 Q CA -0.611 55.087 55.803 -0.175 0.000 0.734 239 Q CB 1.561 30.231 28.738 -0.113 0.000 1.272 239 Q HN 0.454 nan 8.270 nan 0.000 0.461 240 K N 1.954 122.267 120.400 -0.144 0.000 2.350 240 K HA 0.479 4.799 4.320 0.000 0.000 0.279 240 K C -1.031 175.532 176.600 -0.060 0.000 1.027 240 K CA 0.095 56.322 56.287 -0.101 0.000 0.969 240 K CB 0.819 33.276 32.500 -0.072 0.000 0.954 240 K HN 0.596 nan 8.250 nan 0.000 0.474 241 S N 2.091 117.767 115.700 -0.040 0.000 2.546 241 S HA 0.731 5.201 4.470 0.000 0.000 0.272 241 S C -1.080 173.519 174.600 -0.001 0.000 1.140 241 S CA 0.277 58.466 58.200 -0.018 0.000 0.920 241 S CB 1.426 64.617 63.200 -0.014 0.000 1.083 241 S HN 1.078 nan 8.310 nan 0.000 0.476 242 G N 3.280 112.083 108.800 0.005 0.000 2.406 242 G HA2 0.022 3.982 3.960 0.000 0.000 0.680 242 G HA3 0.022 3.982 3.960 0.000 0.000 0.680 242 G C -0.233 174.672 174.900 0.008 0.000 1.338 242 G CA -0.366 44.741 45.100 0.012 0.000 0.941 242 G HN 0.717 nan 8.290 nan 0.000 0.633 243 K N -0.180 120.226 120.400 0.010 0.000 2.442 243 K HA 0.157 4.478 4.320 0.000 0.000 0.198 243 K C 1.563 178.167 176.600 0.008 0.000 1.042 243 K CA 1.062 57.353 56.287 0.007 0.000 0.958 243 K CB 0.176 32.680 32.500 0.007 0.000 0.766 243 K HN 0.767 nan 8.250 nan 0.000 0.474 244 G N 0.398 109.204 108.800 0.011 0.000 3.075 244 G HA2 0.392 4.352 3.960 0.000 0.000 0.253 244 G HA3 0.392 4.352 3.960 0.000 0.000 0.253 244 G C -0.831 174.075 174.900 0.010 0.000 1.353 244 G CA -0.590 44.517 45.100 0.012 0.000 1.051 244 G HN 0.152 nan 8.290 nan 0.000 0.553 245 S N -1.715 113.992 115.700 0.011 0.000 2.677 245 S HA 0.825 5.295 4.470 0.000 0.000 0.304 245 S C -0.556 174.052 174.600 0.014 0.000 1.108 245 S CA -0.709 57.497 58.200 0.010 0.000 0.944 245 S CB 2.057 65.261 63.200 0.007 0.000 1.127 245 S HN 0.641 nan 8.310 nan 0.000 0.511 246 M N 2.089 121.697 119.600 0.015 0.000 2.501 246 M HA 0.452 4.932 4.480 0.000 0.000 0.293 246 M C -0.326 175.985 176.300 0.018 0.000 1.192 246 M CA -0.439 54.873 55.300 0.020 0.000 0.886 246 M CB 2.459 35.076 32.600 0.028 0.000 1.710 246 M HN 1.070 nan 8.290 nan 0.000 0.457 247 S N 2.509 118.219 115.700 0.017 0.000 2.645 247 S HA 0.382 4.852 4.470 0.000 0.000 0.266 247 S C 0.868 175.480 174.600 0.021 0.000 1.258 247 S CA -0.662 57.546 58.200 0.013 0.000 0.990 247 S CB 0.748 63.951 63.200 0.005 0.000 0.967 247 S HN 0.802 nan 8.310 nan 0.000 0.556 248 L N 1.013 122.246 121.223 0.017 0.000 1.994 248 L HA -0.089 4.251 4.340 0.000 0.000 0.208 248 L C 3.580 180.466 176.870 0.025 0.000 1.071 248 L CA 2.136 56.990 54.840 0.023 0.000 0.745 248 L CB -1.453 40.616 42.059 0.016 0.000 0.892 248 L HN 0.949 nan 8.230 nan 0.000 0.431 249 Q N -0.311 119.498 119.800 0.016 0.000 2.248 249 Q HA -0.281 4.059 4.340 0.000 0.000 0.208 249 Q C 1.779 177.789 176.000 0.017 0.000 0.984 249 Q CA 2.132 57.942 55.803 0.012 0.000 0.875 249 Q CB -0.856 27.883 28.738 0.002 0.000 0.910 249 Q HN 0.530 nan 8.270 nan 0.000 0.433 250 D N 0.064 120.478 120.400 0.024 0.000 2.097 250 D HA -0.028 4.612 4.640 0.000 0.000 0.197 250 D C 1.910 178.248 176.300 0.064 0.000 0.984 250 D CA 1.097 55.117 54.000 0.034 0.000 0.826 250 D CB -0.112 40.708 40.800 0.033 0.000 0.973 250 D HN 0.601 nan 8.370 nan 0.000 0.460 251 I N 1.066 121.686 120.570 0.082 0.000 2.226 251 I HA -0.230 3.941 4.170 0.000 0.000 0.245 251 I C 2.223 178.416 176.117 0.128 0.000 1.100 251 I CA 0.928 62.316 61.300 0.146 0.000 1.374 251 I CB -0.134 37.947 38.000 0.134 0.000 1.057 251 I HN -0.045 nan 8.210 nan 0.000 0.413 252 D N 0.881 121.321 120.400 0.067 0.000 2.088 252 D HA -0.240 4.400 4.640 0.000 0.000 0.191 252 D C 2.154 178.451 176.300 -0.005 0.000 0.992 252 D CA 1.765 55.782 54.000 0.028 0.000 0.831 252 D CB -0.106 40.705 40.800 0.018 0.000 0.973 252 D HN 0.351 nan 8.370 nan 0.000 0.447 253 Q N -0.103 119.699 119.800 0.002 0.000 2.096 253 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 253 Q C 2.279 178.264 176.000 -0.025 0.000 0.982 253 Q CA 1.564 57.359 55.803 -0.013 0.000 0.850 253 Q CB -0.205 28.532 28.738 -0.002 0.000 0.901 253 Q HN 0.332 nan 8.270 nan 0.000 0.422 254 A N 1.482 124.309 122.820 0.013 0.000 1.892 254 A HA -0.304 4.016 4.320 0.000 0.000 0.218 254 A C 1.933 179.433 177.584 -0.140 0.000 1.188 254 A CA 2.057 54.116 52.037 0.036 0.000 0.631 254 A CB -0.683 18.437 19.000 0.199 0.000 0.822 254 A HN 0.504 nan 8.150 nan 0.000 0.447 255 E N 0.511 120.513 120.200 -0.330 0.000 2.106 255 E HA -0.183 4.167 4.350 0.000 0.000 0.192 255 E C 1.551 177.946 176.600 -0.342 0.000 0.984 255 E CA 1.739 57.689 56.400 -0.750 0.000 0.806 255 E CB -0.428 28.842 29.700 -0.717 0.000 0.750 255 E HN 0.542 nan 8.360 nan 0.000 0.458 256 N N 0.151 118.739 118.700 -0.186 0.000 2.084 256 N HA -0.111 4.629 4.740 0.000 0.000 0.190 256 N C 1.737 177.175 175.510 -0.119 0.000 1.030 256 N CA 2.179 55.153 53.050 -0.126 0.000 0.849 256 N CB -0.868 37.572 38.487 -0.080 0.000 1.012 256 N HN 0.353 nan 8.380 nan 0.000 0.423 257 T N 1.120 115.617 114.554 -0.095 0.000 2.708 257 T HA -0.065 4.285 4.350 0.000 0.000 0.266 257 T C 2.050 176.713 174.700 -0.062 0.000 1.037 257 T CA 1.505 63.567 62.100 -0.063 0.000 1.146 257 T CB -0.548 68.300 68.868 -0.032 0.000 0.865 257 T HN 0.322 nan 8.240 nan 0.000 0.435 258 A N 1.650 124.427 122.820 -0.071 0.000 1.917 258 A HA -0.176 4.144 4.320 0.000 0.000 0.219 258 A C 2.345 179.872 177.584 -0.095 0.000 1.182 258 A CA 2.053 54.099 52.037 0.016 0.000 0.633 258 A CB -0.636 18.384 19.000 0.034 0.000 0.819 258 A HN 0.452 nan 8.150 nan 0.000 0.448 259 R N 0.003 120.339 120.500 -0.273 0.000 2.075 259 R HA -0.090 4.250 4.340 0.000 0.000 0.226 259 R C 2.419 178.488 176.300 -0.384 0.000 1.114 259 R CA 1.710 57.444 56.100 -0.610 0.000 0.972 259 R CB -0.268 29.756 30.300 -0.461 0.000 0.869 259 R HN 0.631 nan 8.270 nan 0.000 0.437 260 S N -1.039 114.533 115.700 -0.214 0.000 2.481 260 S HA -0.054 4.416 4.470 0.000 0.000 0.231 260 S C 1.591 176.127 174.600 -0.107 0.000 0.996 260 S CA 1.293 59.406 58.200 -0.145 0.000 0.942 260 S CB -0.026 63.115 63.200 -0.098 0.000 0.768 260 S HN 0.307 nan 8.310 nan 0.000 0.520 261 T N 2.512 117.017 114.554 -0.082 0.000 2.851 261 T HA 0.213 4.563 4.350 0.000 0.000 0.262 261 T C 2.278 176.941 174.700 -0.062 0.000 1.043 261 T CA 1.051 63.145 62.100 -0.010 0.000 1.140 261 T CB -0.781 68.153 68.868 0.110 0.000 0.872 261 T HN 0.596 nan 8.240 nan 0.000 0.446 262 A N 1.555 124.292 122.820 -0.138 0.000 1.917 262 A HA -0.131 4.189 4.320 0.000 0.000 0.219 262 A C 2.561 180.049 177.584 -0.159 0.000 1.182 262 A CA 1.840 53.774 52.037 -0.171 0.000 0.633 262 A CB -1.238 17.526 19.000 -0.392 0.000 0.819 262 A HN 0.376 nan 8.150 nan 0.000 0.448 263 V N -0.278 119.534 119.914 -0.170 0.000 2.287 263 V HA -0.302 3.818 4.120 0.000 0.000 0.248 263 V C 2.444 178.479 176.094 -0.099 0.000 1.053 263 V CA 2.507 64.730 62.300 -0.128 0.000 1.027 263 V CB -0.862 30.890 31.823 -0.119 0.000 0.646 263 V HN 0.478 nan 8.190 nan 0.000 0.447 264 K N 0.037 120.383 120.400 -0.089 0.000 1.978 264 K HA -0.173 4.147 4.320 0.000 0.000 0.214 264 K C 2.018 178.560 176.600 -0.098 0.000 1.049 264 K CA 1.615 57.858 56.287 -0.074 0.000 0.939 264 K CB -0.932 31.539 32.500 -0.048 0.000 0.721 264 K HN 0.280 nan 8.250 nan 0.000 0.441 265 L N 0.829 121.966 121.223 -0.142 0.000 2.081 265 L HA -0.160 4.180 4.340 0.000 0.000 0.212 265 L C 1.880 178.666 176.870 -0.139 0.000 1.080 265 L CA 1.545 56.258 54.840 -0.211 0.000 0.754 265 L CB -0.342 41.492 42.059 -0.374 0.000 0.893 265 L HN 0.215 nan 8.230 nan 0.000 0.433 266 L N -0.682 120.475 121.223 -0.109 0.000 2.046 266 L HA -0.209 4.131 4.340 0.000 0.000 0.208 266 L C 2.952 179.777 176.870 -0.074 0.000 1.077 266 L CA 1.722 56.514 54.840 -0.081 0.000 0.747 266 L CB -1.010 41.007 42.059 -0.070 0.000 0.896 266 L HN 0.443 nan 8.230 nan 0.000 0.432 267 E N 0.031 120.187 120.200 -0.074 0.000 2.085 267 E HA -0.324 4.026 4.350 0.000 0.000 0.194 267 E C 2.009 178.569 176.600 -0.066 0.000 0.994 267 E CA 1.774 58.134 56.400 -0.067 0.000 0.801 267 E CB -0.674 28.988 29.700 -0.063 0.000 0.743 267 E HN 0.648 nan 8.360 nan 0.000 0.453 268 E N -0.824 119.341 120.200 -0.059 0.000 2.072 268 E HA -0.083 4.267 4.350 0.000 0.000 0.190 268 E C 2.234 178.858 176.600 0.040 0.000 0.982 268 E CA 0.965 57.345 56.400 -0.033 0.000 0.803 268 E CB -0.091 29.601 29.700 -0.014 0.000 0.755 268 E HN 0.415 nan 8.360 nan 0.000 0.453 269 L N 1.688 122.920 121.223 0.015 0.000 2.042 269 L HA -0.198 4.142 4.340 0.000 0.000 0.210 269 L C 1.948 178.811 176.870 -0.012 0.000 1.076 269 L CA 1.903 56.758 54.840 0.025 0.000 0.749 269 L CB -0.244 41.786 42.059 -0.048 0.000 0.893 269 L HN -0.069 nan 8.230 nan 0.000 0.432 270 K N -0.541 119.818 120.400 -0.068 0.000 2.097 270 K HA -0.180 4.140 4.320 0.000 0.000 0.206 270 K C 2.138 178.686 176.600 -0.088 0.000 1.049 270 K CA 1.615 57.840 56.287 -0.105 0.000 0.933 270 K CB -0.127 32.314 32.500 -0.098 0.000 0.717 270 K HN 0.335 nan 8.250 nan 0.000 0.442 271 K N -0.205 120.138 120.400 -0.096 0.000 2.063 271 K HA -0.178 4.142 4.320 0.000 0.000 0.208 271 K C 1.985 178.490 176.600 -0.159 0.000 1.048 271 K CA 1.647 57.847 56.287 -0.144 0.000 0.928 271 K CB -0.189 32.189 32.500 -0.203 0.000 0.713 271 K HN 0.301 nan 8.250 nan 0.000 0.442 272 H N 0.130 119.162 119.070 -0.062 0.000 2.357 272 H HA -0.003 4.553 4.556 0.000 0.000 0.301 272 H C 1.176 176.471 175.328 -0.054 0.000 1.082 272 H CA 0.975 56.992 56.048 -0.051 0.000 1.342 272 H CB 0.127 29.858 29.762 -0.050 0.000 1.389 272 H HN 0.009 nan 8.280 nan 0.000 0.511 273 L N 0.568 121.809 121.223 0.030 0.000 2.715 273 L HA 0.184 4.524 4.340 0.000 0.000 0.238 273 L C 0.624 177.457 176.870 -0.062 0.000 1.212 273 L CA -0.062 54.750 54.840 -0.046 0.000 1.017 273 L CB -0.307 41.638 42.059 -0.190 0.000 1.269 273 L HN 0.408 nan 8.230 nan 0.000 0.452 274 G N 1.814 110.591 108.800 -0.038 0.000 2.372 274 G HA2 -0.294 3.666 3.960 0.000 0.000 0.290 274 G HA3 -0.294 3.666 3.960 0.000 0.000 0.290 274 G C 0.556 175.429 174.900 -0.046 0.000 0.965 274 G CA 0.295 45.374 45.100 -0.034 0.000 1.263 274 G HN 0.482 nan 8.290 nan 0.000 0.498 275 I N 0.000 120.531 120.570 -0.066 0.000 2.984 275 I HA 0.000 4.170 4.170 0.000 0.000 0.288 275 I CA 0.000 61.256 61.300 -0.073 0.000 1.566 275 I CB 0.000 37.972 38.000 -0.046 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494