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 2b7h_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNI KSTWDKIGGH AGDYGGEALD RTFQSFPTTK TYFPHFDLSP DATA SEQUENCE GSAQVKAHGK KVADALTTAV AHLDDLPGAL SALSDLHAYK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA CHHPTEFTPA VHASLDKFFT AVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.090 176.094 -0.006 0.000 1.182 1 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 1 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 2 L N 3.231 124.452 121.223 -0.005 0.000 2.433 2 L HA 0.516 4.856 4.340 0.000 0.000 0.284 2 L C 1.106 177.964 176.870 -0.019 0.000 1.120 2 L CA 0.417 55.252 54.840 -0.009 0.000 0.879 2 L CB 0.625 42.681 42.059 -0.003 0.000 1.232 2 L HN 0.947 nan 8.230 nan 0.000 0.454 3 S N 3.403 119.090 115.700 -0.022 0.000 2.608 3 S HA 0.269 4.739 4.470 0.000 0.000 0.261 3 S C -1.687 172.894 174.600 -0.032 0.000 1.314 3 S CA -1.061 57.124 58.200 -0.024 0.000 0.992 3 S CB 0.938 64.124 63.200 -0.023 0.000 0.935 3 S HN 0.334 nan 8.310 nan 0.000 0.564 4 P HA -0.077 nan 4.420 nan 0.000 0.215 4 P C 1.680 178.957 177.300 -0.038 0.000 1.157 4 P CA 2.111 65.191 63.100 -0.034 0.000 0.874 4 P CB -0.346 31.338 31.700 -0.027 0.000 0.790 5 A N -0.173 122.627 122.820 -0.033 0.000 1.908 5 A HA -0.253 4.067 4.320 0.000 0.000 0.218 5 A C 2.072 179.630 177.584 -0.044 0.000 1.181 5 A CA 2.211 54.227 52.037 -0.034 0.000 0.627 5 A CB -1.509 17.474 19.000 -0.029 0.000 0.818 5 A HN 0.107 nan 8.150 nan 0.000 0.445 6 D N -0.192 120.181 120.400 -0.044 0.000 2.092 6 D HA -0.141 4.499 4.640 0.000 0.000 0.193 6 D C 1.991 178.240 176.300 -0.085 0.000 0.994 6 D CA 1.653 55.621 54.000 -0.054 0.000 0.828 6 D CB -0.294 40.482 40.800 -0.039 0.000 0.963 6 D HN 0.531 nan 8.370 nan 0.000 0.450 7 K N 0.075 120.424 120.400 -0.085 0.000 2.057 7 K HA -0.070 4.250 4.320 0.000 0.000 0.207 7 K C 2.241 178.773 176.600 -0.113 0.000 1.049 7 K CA 1.231 57.447 56.287 -0.118 0.000 0.931 7 K CB -0.297 32.146 32.500 -0.094 0.000 0.714 7 K HN 0.014 nan 8.250 nan 0.000 0.440 8 T N 1.606 116.114 114.554 -0.077 0.000 2.665 8 T HA -0.134 4.216 4.350 0.000 0.000 0.268 8 T C 1.577 176.241 174.700 -0.059 0.000 1.035 8 T CA 1.610 63.674 62.100 -0.060 0.000 1.151 8 T CB -0.300 68.542 68.868 -0.042 0.000 0.862 8 T HN 0.211 nan 8.240 nan 0.000 0.438 9 N N 0.875 119.538 118.700 -0.062 0.000 2.142 9 N HA 0.047 4.787 4.740 0.000 0.000 0.186 9 N C 1.874 177.346 175.510 -0.063 0.000 1.023 9 N CA 0.849 53.868 53.050 -0.050 0.000 0.852 9 N CB -0.411 38.047 38.487 -0.048 0.000 0.998 9 N HN 0.394 nan 8.380 nan 0.000 0.424 10 I N 1.332 121.820 120.570 -0.136 0.000 2.163 10 I HA -0.225 3.945 4.170 0.000 0.000 0.240 10 I C 2.097 178.127 176.117 -0.144 0.000 1.081 10 I CA 1.184 62.340 61.300 -0.240 0.000 1.353 10 I CB -0.105 37.562 38.000 -0.555 0.000 1.054 10 I HN 0.039 nan 8.210 nan 0.000 0.407 11 K N 0.651 120.963 120.400 -0.147 0.000 2.026 11 K HA -0.164 4.156 4.320 0.000 0.000 0.208 11 K C 2.318 178.926 176.600 0.012 0.000 1.048 11 K CA 1.930 58.173 56.287 -0.073 0.000 0.929 11 K CB -0.350 32.094 32.500 -0.094 0.000 0.713 11 K HN 0.406 nan 8.250 nan 0.000 0.439 12 S N 0.455 116.151 115.700 -0.006 0.000 2.383 12 S HA -0.132 4.338 4.470 0.000 0.000 0.227 12 S C 2.052 176.661 174.600 0.016 0.000 1.026 12 S CA 1.650 59.853 58.200 0.006 0.000 0.981 12 S CB -0.614 62.584 63.200 -0.003 0.000 0.818 12 S HN 0.160 nan 8.310 nan 0.000 0.472 13 T N 0.737 115.311 114.554 0.033 0.000 2.701 13 T HA -0.065 4.285 4.350 0.000 0.000 0.263 13 T C 1.362 176.074 174.700 0.020 0.000 1.040 13 T CA 1.127 63.245 62.100 0.029 0.000 1.147 13 T CB -0.549 68.377 68.868 0.097 0.000 0.865 13 T HN 0.531 nan 8.240 nan 0.000 0.426 14 W N 1.801 123.038 121.300 -0.106 0.000 2.338 14 W HA -0.154 4.506 4.660 -0.000 0.000 0.304 14 W C 1.818 178.296 176.519 -0.069 0.000 1.212 14 W CA 1.331 58.629 57.345 -0.078 0.000 1.264 14 W CB -0.291 29.106 29.460 -0.104 0.000 1.142 14 W HN 0.338 nan 8.180 nan 0.000 0.512 15 D N -0.019 120.440 120.400 0.097 0.000 2.149 15 D HA -0.196 4.444 4.640 0.000 0.000 0.198 15 D C 1.896 178.178 176.300 -0.030 0.000 0.990 15 D CA 1.558 55.574 54.000 0.028 0.000 0.839 15 D CB -0.230 40.586 40.800 0.026 0.000 0.948 15 D HN -0.096 nan 8.370 nan 0.000 0.460 16 K N 0.277 120.634 120.400 -0.072 0.000 2.103 16 K HA 0.064 4.385 4.320 0.000 0.000 0.204 16 K C 1.886 178.396 176.600 -0.150 0.000 1.052 16 K CA 0.496 56.727 56.287 -0.093 0.000 0.945 16 K CB -0.308 32.116 32.500 -0.126 0.000 0.722 16 K HN 0.166 nan 8.250 nan 0.000 0.443 17 I N -0.117 120.259 120.570 -0.324 0.000 2.208 17 I HA -0.239 3.931 4.170 0.000 0.000 0.245 17 I C 1.756 177.795 176.117 -0.130 0.000 1.097 17 I CA 1.122 62.255 61.300 -0.278 0.000 1.363 17 I CB -0.862 36.810 38.000 -0.547 0.000 1.051 17 I HN 0.456 nan 8.210 nan 0.000 0.413 18 G N 0.769 109.483 108.800 -0.142 0.000 2.660 18 G HA2 -0.375 3.585 3.960 0.000 0.000 0.321 18 G HA3 -0.375 3.585 3.960 0.000 0.000 0.321 18 G C 0.926 175.728 174.900 -0.163 0.000 1.246 18 G CA 0.275 45.321 45.100 -0.090 0.000 1.000 18 G HN 0.541 nan 8.290 nan 0.000 0.550 19 G N -0.993 107.685 108.800 -0.203 0.000 3.181 19 G HA2 0.360 4.320 3.960 0.000 0.000 0.219 19 G HA3 0.360 4.320 3.960 0.000 0.000 0.219 19 G C 0.939 175.556 174.900 -0.472 0.000 1.182 19 G CA 1.052 45.975 45.100 -0.294 0.000 0.791 19 G HN 0.728 nan 8.290 nan 0.000 0.537 20 H N -0.100 118.725 119.070 -0.409 0.000 2.551 20 H HA 0.262 4.818 4.556 0.000 0.000 0.271 20 H C 2.459 177.239 175.328 -0.914 0.000 0.984 20 H CA 0.442 56.078 56.048 -0.687 0.000 1.164 20 H CB 0.558 29.753 29.762 -0.945 0.000 1.437 20 H HN 0.388 nan 8.280 nan 0.000 0.550 21 A N 0.966 123.463 122.820 -0.539 0.000 1.883 21 A HA -0.135 4.185 4.320 0.000 0.000 0.217 21 A C 2.736 180.197 177.584 -0.205 0.000 1.186 21 A CA 1.713 53.494 52.037 -0.426 0.000 0.624 21 A CB -1.121 17.730 19.000 -0.249 0.000 0.822 21 A HN 0.437 nan 8.150 nan 0.000 0.444 22 G N -0.294 108.419 108.800 -0.144 0.000 2.446 22 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 22 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 22 G C 1.163 176.034 174.900 -0.049 0.000 1.168 22 G CA 1.312 46.376 45.100 -0.059 0.000 0.771 22 G HN 0.461 nan 8.290 nan 0.000 0.551 23 D N -0.364 119.979 120.400 -0.095 0.000 2.144 23 D HA -0.088 4.552 4.640 0.000 0.000 0.199 23 D C 2.191 178.544 176.300 0.088 0.000 0.984 23 D CA 0.722 54.713 54.000 -0.015 0.000 0.834 23 D CB -0.260 40.534 40.800 -0.010 0.000 0.955 23 D HN 0.337 nan 8.370 nan 0.000 0.465 24 Y N 0.966 121.199 120.300 -0.112 0.000 2.242 24 Y HA 0.029 4.579 4.550 0.000 0.000 0.291 24 Y C 2.616 178.464 175.900 -0.087 0.000 1.137 24 Y CA 0.670 58.686 58.100 -0.140 0.000 1.181 24 Y CB -1.190 37.160 38.460 -0.184 0.000 0.989 24 Y HN -0.038 nan 8.280 nan 0.000 0.527 25 G N -0.129 108.731 108.800 0.100 0.000 2.446 25 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 25 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 25 G C 2.121 177.016 174.900 -0.008 0.000 1.168 25 G CA 1.061 46.182 45.100 0.035 0.000 0.771 25 G HN 0.506 nan 8.290 nan 0.000 0.551 26 G N 0.407 109.215 108.800 0.014 0.000 2.476 26 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 26 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 26 G C 1.576 176.471 174.900 -0.008 0.000 1.164 26 G CA 1.292 46.400 45.100 0.013 0.000 0.768 26 G HN 0.548 nan 8.290 nan 0.000 0.560 27 E N 0.394 120.603 120.200 0.014 0.000 2.106 27 E HA -0.003 4.347 4.350 0.000 0.000 0.192 27 E C 2.769 179.328 176.600 -0.068 0.000 0.984 27 E CA 0.910 57.308 56.400 -0.003 0.000 0.806 27 E CB -0.236 29.489 29.700 0.042 0.000 0.750 27 E HN 0.351 nan 8.360 nan 0.000 0.458 28 A N 0.946 123.716 122.820 -0.084 0.000 1.933 28 A HA -0.127 4.193 4.320 0.000 0.000 0.218 28 A C 2.163 179.610 177.584 -0.228 0.000 1.175 28 A CA 0.975 52.926 52.037 -0.143 0.000 0.628 28 A CB -0.535 18.383 19.000 -0.136 0.000 0.814 28 A HN 0.289 nan 8.150 nan 0.000 0.444 29 L N -0.710 120.341 121.223 -0.286 0.000 2.027 29 L HA -0.182 4.158 4.340 0.000 0.000 0.206 29 L C 2.470 178.940 176.870 -0.667 0.000 1.074 29 L CA 1.673 56.135 54.840 -0.630 0.000 0.745 29 L CB -0.657 41.105 42.059 -0.495 0.000 0.898 29 L HN 0.390 nan 8.230 nan 0.000 0.433 30 D N 0.403 120.661 120.400 -0.237 0.000 2.116 30 D HA -0.217 4.423 4.640 0.000 0.000 0.193 30 D C 2.294 178.553 176.300 -0.068 0.000 0.998 30 D CA 1.591 55.566 54.000 -0.042 0.000 0.836 30 D CB 0.059 40.861 40.800 0.003 0.000 0.951 30 D HN 0.100 nan 8.370 nan 0.000 0.449 31 R N -0.730 119.701 120.500 -0.116 0.000 2.105 31 R HA -0.076 4.264 4.340 0.000 0.000 0.239 31 R C 2.412 178.653 176.300 -0.097 0.000 1.135 31 R CA 1.671 57.706 56.100 -0.108 0.000 0.967 31 R CB -0.524 29.704 30.300 -0.120 0.000 0.861 31 R HN 0.229 nan 8.270 nan 0.000 0.442 32 T N 0.784 115.265 114.554 -0.123 0.000 2.777 32 T HA -0.086 4.264 4.350 0.000 0.000 0.266 32 T C 1.401 176.181 174.700 0.133 0.000 1.040 32 T CA 1.188 63.308 62.100 0.033 0.000 1.141 32 T CB -0.187 68.599 68.868 -0.137 0.000 0.868 32 T HN 0.052 nan 8.240 nan 0.000 0.444 33 F N 1.735 121.711 119.950 0.044 0.000 2.186 33 F HA 0.043 4.571 4.527 0.000 0.000 0.299 33 F C 2.629 178.426 175.800 -0.005 0.000 1.090 33 F CA 0.430 58.448 58.000 0.031 0.000 1.307 33 F CB -0.959 38.032 39.000 -0.015 0.000 1.019 33 F HN 0.210 nan 8.300 nan 0.000 0.489 34 Q N -0.605 119.277 119.800 0.137 0.000 2.049 34 Q HA -0.106 4.234 4.340 0.000 0.000 0.198 34 Q C 2.345 178.281 176.000 -0.108 0.000 0.971 34 Q CA 1.698 57.510 55.803 0.015 0.000 0.833 34 Q CB -0.316 28.414 28.738 -0.015 0.000 0.896 34 Q HN 0.248 nan 8.270 nan 0.000 0.434 35 S N 0.019 115.554 115.700 -0.274 0.000 2.406 35 S HA -0.010 4.461 4.470 0.000 0.000 0.228 35 S C 0.062 174.165 174.600 -0.829 0.000 1.020 35 S CA 0.768 58.561 58.200 -0.679 0.000 0.965 35 S CB 0.150 62.679 63.200 -1.119 0.000 0.798 35 S HN 0.196 nan 8.310 nan 0.000 0.488 36 F N 0.317 120.325 119.950 0.097 0.000 2.660 36 F HA 0.406 4.933 4.527 0.000 0.000 0.352 36 F C -2.420 173.465 175.800 0.142 0.000 1.257 36 F CA -2.510 55.553 58.000 0.105 0.000 1.200 36 F CB 0.897 39.957 39.000 0.099 0.000 1.473 36 F HN -0.091 nan 8.300 nan 0.000 0.561 37 P HA -0.180 nan 4.420 nan 0.000 0.218 37 P C 2.028 179.438 177.300 0.184 0.000 1.146 37 P CA 1.487 64.686 63.100 0.166 0.000 0.813 37 P CB 0.229 31.983 31.700 0.090 0.000 0.778 38 T N -1.096 113.578 114.554 0.200 0.000 2.849 38 T HA -0.143 4.207 4.350 0.000 0.000 0.270 38 T C 1.667 176.517 174.700 0.250 0.000 1.066 38 T CA 2.109 64.312 62.100 0.172 0.000 1.130 38 T CB -1.015 67.945 68.868 0.154 0.000 0.864 38 T HN 0.277 nan 8.240 nan 0.000 0.481 39 T N -0.526 114.248 114.554 0.367 0.000 2.962 39 T HA 0.009 4.359 4.350 0.000 0.000 0.270 39 T C 1.800 176.861 174.700 0.601 0.000 1.088 39 T CA 0.816 63.234 62.100 0.530 0.000 1.127 39 T CB -0.330 68.840 68.868 0.503 0.000 0.883 39 T HN 0.473 nan 8.240 nan 0.000 0.493 40 K N 1.407 122.001 120.400 0.324 0.000 2.211 40 K HA -0.084 4.236 4.320 0.000 0.000 0.204 40 K C 2.522 179.164 176.600 0.070 0.000 1.047 40 K CA 1.693 57.962 56.287 -0.029 0.000 0.935 40 K CB -0.550 31.857 32.500 -0.156 0.000 0.728 40 K HN 0.693 nan 8.250 nan 0.000 0.452 41 T N -2.126 112.473 114.554 0.076 0.000 3.113 41 T HA -0.091 4.259 4.350 0.000 0.000 0.263 41 T C 1.414 176.007 174.700 -0.178 0.000 1.143 41 T CA 0.599 62.653 62.100 -0.077 0.000 1.090 41 T CB -0.254 68.520 68.868 -0.156 0.000 0.922 41 T HN 0.166 nan 8.240 nan 0.000 0.521 42 Y N 0.176 120.477 120.300 0.002 0.000 2.523 42 Y HA 0.384 4.934 4.550 -0.000 0.000 0.279 42 Y C 0.402 176.021 175.900 -0.468 0.000 1.139 42 Y CA -0.533 57.434 58.100 -0.221 0.000 1.296 42 Y CB 0.111 38.388 38.460 -0.305 0.000 1.045 42 Y HN 0.253 nan 8.280 nan 0.000 0.538 43 F N 0.476 120.360 119.950 -0.109 0.000 2.627 43 F HA 0.345 4.872 4.527 -0.000 0.000 0.329 43 F C -1.823 173.824 175.800 -0.254 0.000 1.378 43 F CA -2.492 55.257 58.000 -0.418 0.000 1.134 43 F CB 0.536 39.022 39.000 -0.857 0.000 1.229 43 F HN -0.109 nan 8.300 nan 0.000 0.537 44 P HA -0.174 nan 4.420 nan 0.000 0.226 44 P C 1.266 178.656 177.300 0.149 0.000 1.153 44 P CA 1.484 64.634 63.100 0.085 0.000 0.777 44 P CB -0.139 31.595 31.700 0.056 0.000 0.794 45 H N -2.637 116.480 119.070 0.078 0.000 2.548 45 H HA 0.126 4.682 4.556 -0.000 0.000 0.268 45 H C 0.163 175.702 175.328 0.352 0.000 0.975 45 H CA -0.318 55.829 56.048 0.166 0.000 1.195 45 H CB -0.887 28.963 29.762 0.147 0.000 1.397 45 H HN 0.003 nan 8.280 nan 0.000 0.572 46 F N 2.531 122.297 119.950 -0.307 0.000 2.394 46 F HA 0.190 4.717 4.527 0.000 0.000 0.340 46 F C 0.564 176.286 175.800 -0.131 0.000 1.105 46 F CA -1.761 56.104 58.000 -0.225 0.000 1.124 46 F CB 1.041 39.895 39.000 -0.244 0.000 1.145 46 F HN 0.008 nan 8.300 nan 0.000 0.505 47 D N 3.464 123.890 120.400 0.044 0.000 2.371 47 D HA 0.131 4.771 4.640 0.000 0.000 0.256 47 D C 0.368 176.665 176.300 -0.004 0.000 1.193 47 D CA 0.284 54.285 54.000 0.001 0.000 0.881 47 D CB 0.595 41.377 40.800 -0.030 0.000 1.143 47 D HN 0.518 nan 8.370 nan 0.000 0.473 48 L N 2.643 123.850 121.223 -0.027 0.000 2.728 48 L HA 0.101 4.442 4.340 0.000 0.000 0.238 48 L C 1.072 177.930 176.870 -0.020 0.000 1.143 48 L CA -0.322 54.481 54.840 -0.063 0.000 0.937 48 L CB -0.219 41.709 42.059 -0.217 0.000 1.225 48 L HN 0.335 nan 8.230 nan 0.000 0.507 49 S N -0.054 115.638 115.700 -0.013 0.000 2.580 49 S HA 0.210 4.680 4.470 0.000 0.000 0.266 49 S C -2.318 172.287 174.600 0.008 0.000 1.354 49 S CA -1.031 57.167 58.200 -0.004 0.000 1.008 49 S CB -0.123 63.073 63.200 -0.007 0.000 0.898 49 S HN -0.080 nan 8.310 nan 0.000 0.555 50 P HA 0.294 nan 4.420 nan 0.000 0.266 50 P C 0.975 178.280 177.300 0.009 0.000 1.195 50 P CA 1.148 64.257 63.100 0.015 0.000 0.768 50 P CB 0.081 31.786 31.700 0.009 0.000 0.838 51 G N 1.426 110.233 108.800 0.013 0.000 2.148 51 G HA2 -0.263 3.697 3.960 0.000 0.000 0.254 51 G HA3 -0.263 3.697 3.960 0.000 0.000 0.254 51 G C 0.426 175.323 174.900 -0.004 0.000 0.981 51 G CA 0.212 45.315 45.100 0.005 0.000 0.670 51 G HN 0.792 nan 8.290 nan 0.000 0.528 52 S N 0.150 115.848 115.700 -0.003 0.000 2.525 52 S HA 0.561 5.031 4.470 0.000 0.000 0.285 52 S C 1.860 176.430 174.600 -0.050 0.000 1.283 52 S CA 0.684 58.866 58.200 -0.030 0.000 1.072 52 S CB 0.984 64.167 63.200 -0.029 0.000 0.867 52 S HN 1.643 nan 8.310 nan 0.000 0.492 53 A N 4.759 127.536 122.820 -0.071 0.000 1.930 53 A HA -0.094 4.226 4.320 0.000 0.000 0.217 53 A C 2.153 179.656 177.584 -0.135 0.000 1.175 53 A CA 1.552 53.544 52.037 -0.076 0.000 0.627 53 A CB -0.691 18.270 19.000 -0.065 0.000 0.815 53 A HN 0.940 nan 8.150 nan 0.000 0.443 54 Q N -0.529 119.118 119.800 -0.256 0.000 2.050 54 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 54 Q C 2.155 177.890 176.000 -0.441 0.000 0.980 54 Q CA 1.796 57.271 55.803 -0.547 0.000 0.840 54 Q CB -0.329 27.790 28.738 -1.033 0.000 0.898 54 Q HN 0.500 nan 8.270 nan 0.000 0.424 55 V N 1.238 121.034 119.914 -0.197 0.000 2.295 55 V HA -0.292 3.828 4.120 0.000 0.000 0.246 55 V C 2.262 178.408 176.094 0.087 0.000 1.049 55 V CA 1.945 64.300 62.300 0.092 0.000 1.024 55 V CB -0.608 31.321 31.823 0.177 0.000 0.648 55 V HN 0.342 nan 8.190 nan 0.000 0.447 56 K N 0.380 120.793 120.400 0.023 0.000 2.020 56 K HA -0.241 4.079 4.320 0.000 0.000 0.212 56 K C 2.212 178.834 176.600 0.037 0.000 1.050 56 K CA 1.876 58.177 56.287 0.024 0.000 0.929 56 K CB -0.393 32.109 32.500 0.003 0.000 0.714 56 K HN 0.421 nan 8.250 nan 0.000 0.443 57 A N 0.338 123.169 122.820 0.020 0.000 1.902 57 A HA -0.219 4.101 4.320 0.000 0.000 0.217 57 A C 1.972 179.636 177.584 0.134 0.000 1.181 57 A CA 1.988 54.053 52.037 0.046 0.000 0.623 57 A CB -0.871 18.135 19.000 0.009 0.000 0.818 57 A HN 0.596 nan 8.150 nan 0.000 0.443 58 H N -0.406 118.718 119.070 0.089 0.000 2.428 58 H HA 0.058 4.614 4.556 -0.000 0.000 0.296 58 H C 2.116 177.550 175.328 0.177 0.000 1.062 58 H CA 1.374 57.558 56.048 0.227 0.000 1.350 58 H CB -0.528 29.521 29.762 0.478 0.000 1.403 58 H HN 0.333 nan 8.280 nan 0.000 0.533 59 G N 0.478 109.316 108.800 0.065 0.000 2.422 59 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 59 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 59 G C 1.635 176.526 174.900 -0.015 0.000 1.146 59 G CA 0.667 45.756 45.100 -0.018 0.000 0.769 59 G HN 0.377 nan 8.290 nan 0.000 0.547 60 K N 0.203 120.611 120.400 0.013 0.000 2.057 60 K HA -0.050 4.270 4.320 0.000 0.000 0.207 60 K C 2.611 179.232 176.600 0.035 0.000 1.049 60 K CA 0.958 57.260 56.287 0.024 0.000 0.931 60 K CB -0.062 32.455 32.500 0.030 0.000 0.714 60 K HN 0.093 nan 8.250 nan 0.000 0.440 61 K N 0.714 121.127 120.400 0.023 0.000 2.002 61 K HA -0.100 4.220 4.320 0.000 0.000 0.209 61 K C 2.225 178.828 176.600 0.005 0.000 1.048 61 K CA 1.044 57.353 56.287 0.037 0.000 0.930 61 K CB -0.606 31.949 32.500 0.091 0.000 0.714 61 K HN -0.016 nan 8.250 nan 0.000 0.438 62 V N 1.819 121.665 119.914 -0.113 0.000 2.287 62 V HA -0.263 3.857 4.120 0.000 0.000 0.248 62 V C 2.551 178.697 176.094 0.086 0.000 1.053 62 V CA 2.052 64.323 62.300 -0.049 0.000 1.027 62 V CB -0.898 30.845 31.823 -0.133 0.000 0.646 62 V HN 0.314 nan 8.190 nan 0.000 0.447 63 A N -0.069 122.816 122.820 0.108 0.000 1.877 63 A HA -0.269 4.051 4.320 0.000 0.000 0.216 63 A C 2.001 179.745 177.584 0.266 0.000 1.186 63 A CA 2.079 54.255 52.037 0.231 0.000 0.620 63 A CB -0.735 18.355 19.000 0.149 0.000 0.822 63 A HN 0.535 nan 8.150 nan 0.000 0.443 64 D N 0.157 120.657 120.400 0.167 0.000 2.116 64 D HA -0.143 4.497 4.640 0.000 0.000 0.193 64 D C 2.243 178.635 176.300 0.154 0.000 0.998 64 D CA 1.792 55.884 54.000 0.152 0.000 0.836 64 D CB -0.540 40.323 40.800 0.106 0.000 0.951 64 D HN 0.435 nan 8.370 nan 0.000 0.449 65 A N 0.577 123.478 122.820 0.134 0.000 1.877 65 A HA -0.138 4.182 4.320 0.000 0.000 0.216 65 A C 2.451 180.108 177.584 0.121 0.000 1.186 65 A CA 1.040 53.144 52.037 0.113 0.000 0.620 65 A CB -0.850 18.208 19.000 0.098 0.000 0.822 65 A HN 0.230 nan 8.150 nan 0.000 0.443 66 L N -0.726 120.602 121.223 0.175 0.000 2.083 66 L HA -0.173 4.167 4.340 0.000 0.000 0.209 66 L C 2.763 179.644 176.870 0.017 0.000 1.083 66 L CA 1.764 56.717 54.840 0.189 0.000 0.752 66 L CB -0.824 41.493 42.059 0.431 0.000 0.899 66 L HN 0.365 nan 8.230 nan 0.000 0.433 67 T N -1.548 113.097 114.554 0.152 0.000 2.777 67 T HA -0.160 4.190 4.350 0.000 0.000 0.266 67 T C 1.899 176.602 174.700 0.006 0.000 1.040 67 T CA 1.754 63.895 62.100 0.067 0.000 1.141 67 T CB -0.213 68.860 68.868 0.343 0.000 0.868 67 T HN 0.312 nan 8.240 nan 0.000 0.444 68 T N 1.886 116.496 114.554 0.094 0.000 2.759 68 T HA -0.053 4.297 4.350 0.000 0.000 0.269 68 T C 2.315 177.125 174.700 0.183 0.000 1.042 68 T CA 1.205 63.396 62.100 0.151 0.000 1.140 68 T CB -0.418 68.526 68.868 0.126 0.000 0.864 68 T HN 0.438 nan 8.240 nan 0.000 0.455 69 A N 0.666 123.549 122.820 0.105 0.000 1.929 69 A HA 0.037 4.357 4.320 0.000 0.000 0.216 69 A C 2.534 180.161 177.584 0.071 0.000 1.176 69 A CA 0.876 52.999 52.037 0.144 0.000 0.628 69 A CB -0.803 18.296 19.000 0.164 0.000 0.816 69 A HN 0.348 nan 8.150 nan 0.000 0.444 70 V N -0.044 119.762 119.914 -0.180 0.000 2.392 70 V HA -0.263 3.857 4.120 0.000 0.000 0.249 70 V C 2.859 178.780 176.094 -0.289 0.000 1.059 70 V CA 1.914 63.932 62.300 -0.470 0.000 1.051 70 V CB -0.971 30.352 31.823 -0.833 0.000 0.658 70 V HN 0.593 nan 8.190 nan 0.000 0.455 71 A N -2.026 120.658 122.820 -0.227 0.000 2.206 71 A HA -0.049 4.271 4.320 0.000 0.000 0.211 71 A C 1.195 178.376 177.584 -0.671 0.000 1.158 71 A CA 0.703 52.512 52.037 -0.380 0.000 0.761 71 A CB -0.292 18.496 19.000 -0.353 0.000 0.801 71 A HN 0.709 nan 8.150 nan 0.000 0.473 72 H N -0.806 118.233 119.070 -0.052 0.000 2.779 72 H HA 0.269 4.825 4.556 -0.000 0.000 0.230 72 H C 0.564 175.880 175.328 -0.020 0.000 1.365 72 H CA -0.296 55.734 56.048 -0.029 0.000 1.086 72 H CB 0.041 29.793 29.762 -0.015 0.000 2.038 72 H HN 0.292 nan 8.280 nan 0.000 0.558 73 L N -0.230 120.995 121.223 0.003 0.000 2.141 73 L HA -0.120 4.220 4.340 0.000 0.000 0.209 73 L C 1.058 177.941 176.870 0.022 0.000 1.094 73 L CA 1.284 56.133 54.840 0.014 0.000 0.763 73 L CB 0.021 42.050 42.059 -0.051 0.000 0.908 73 L HN 0.117 nan 8.230 nan 0.000 0.437 74 D N -0.935 119.473 120.400 0.014 0.000 2.363 74 D HA -0.051 4.589 4.640 0.000 0.000 0.226 74 D C 0.196 176.514 176.300 0.030 0.000 1.020 74 D CA 0.699 54.708 54.000 0.015 0.000 0.892 74 D CB 0.045 40.848 40.800 0.005 0.000 0.900 74 D HN 0.118 nan 8.370 nan 0.000 0.531 75 D N -0.430 120.003 120.400 0.054 0.000 3.407 75 D HA 0.083 4.723 4.640 0.000 0.000 0.291 75 D C 1.097 177.419 176.300 0.037 0.000 1.309 75 D CA -0.171 53.854 54.000 0.041 0.000 0.747 75 D CB -0.216 40.611 40.800 0.044 0.000 1.343 75 D HN -0.072 nan 8.370 nan 0.000 0.631 76 L N 0.349 121.589 121.223 0.028 0.000 2.042 76 L HA -0.020 4.321 4.340 0.000 0.000 0.210 76 L C -0.610 176.243 176.870 -0.029 0.000 1.076 76 L CA 1.278 56.122 54.840 0.006 0.000 0.749 76 L CB -1.336 40.719 42.059 -0.006 0.000 0.893 76 L HN 0.220 nan 8.230 nan 0.000 0.432 77 P HA -0.148 nan 4.420 nan 0.000 0.215 77 P C 1.606 178.879 177.300 -0.045 0.000 1.153 77 P CA 1.822 64.893 63.100 -0.047 0.000 0.853 77 P CB -0.181 31.495 31.700 -0.040 0.000 0.788 78 G N -0.108 108.667 108.800 -0.040 0.000 2.402 78 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 78 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 78 G C 1.653 176.506 174.900 -0.078 0.000 1.162 78 G CA 0.850 45.919 45.100 -0.051 0.000 0.777 78 G HN 0.321 nan 8.290 nan 0.000 0.539 79 A N 0.008 122.770 122.820 -0.097 0.000 2.015 79 A HA 0.264 4.584 4.320 0.000 0.000 0.219 79 A C 1.993 179.531 177.584 -0.077 0.000 1.163 79 A CA 0.808 52.755 52.037 -0.149 0.000 0.646 79 A CB -0.162 18.755 19.000 -0.139 0.000 0.806 79 A HN 0.350 nan 8.150 nan 0.000 0.448 80 L N 0.053 121.245 121.223 -0.051 0.000 3.014 80 L HA 0.068 4.408 4.340 0.000 0.000 0.263 80 L C 2.138 178.988 176.870 -0.033 0.000 1.207 80 L CA 0.567 55.386 54.840 -0.035 0.000 1.017 80 L CB 0.210 42.240 42.059 -0.049 0.000 1.360 80 L HN 0.509 nan 8.230 nan 0.000 0.560 81 S N 0.665 116.345 115.700 -0.033 0.000 2.348 81 S HA -0.218 4.252 4.470 0.000 0.000 0.221 81 S C 2.195 176.793 174.600 -0.003 0.000 1.033 81 S CA 1.068 59.252 58.200 -0.026 0.000 1.010 81 S CB -0.260 62.928 63.200 -0.020 0.000 0.891 81 S HN 0.355 nan 8.310 nan 0.000 0.442 82 A N 1.927 124.756 122.820 0.015 0.000 1.948 82 A HA 0.059 4.379 4.320 0.000 0.000 0.220 82 A C 2.382 180.003 177.584 0.062 0.000 1.177 82 A CA 1.654 53.714 52.037 0.039 0.000 0.636 82 A CB -0.917 18.108 19.000 0.041 0.000 0.815 82 A HN 0.580 nan 8.150 nan 0.000 0.449 83 L N 0.158 121.424 121.223 0.073 0.000 2.240 83 L HA -0.118 4.222 4.340 0.000 0.000 0.211 83 L C 2.972 179.939 176.870 0.161 0.000 1.106 83 L CA 1.269 56.207 54.840 0.165 0.000 0.793 83 L CB -0.364 41.785 42.059 0.150 0.000 0.927 83 L HN 0.635 nan 8.230 nan 0.000 0.446 84 S N -0.984 114.714 115.700 -0.004 0.000 2.383 84 S HA -0.180 4.290 4.470 0.000 0.000 0.227 84 S C 1.551 176.032 174.600 -0.199 0.000 1.026 84 S CA 1.151 59.276 58.200 -0.126 0.000 0.981 84 S CB -0.308 62.776 63.200 -0.194 0.000 0.818 84 S HN 0.305 nan 8.310 nan 0.000 0.472 85 D N 1.571 121.906 120.400 -0.109 0.000 2.104 85 D HA -0.048 4.592 4.640 0.000 0.000 0.194 85 D C 1.869 178.154 176.300 -0.026 0.000 0.994 85 D CA 1.130 55.093 54.000 -0.061 0.000 0.830 85 D CB -0.579 40.311 40.800 0.150 0.000 0.959 85 D HN 0.371 nan 8.370 nan 0.000 0.452 86 L N 0.029 121.269 121.223 0.028 0.000 1.994 86 L HA -0.171 4.169 4.340 0.000 0.000 0.208 86 L C 1.961 178.784 176.870 -0.078 0.000 1.071 86 L CA 1.970 56.802 54.840 -0.013 0.000 0.745 86 L CB -0.537 41.495 42.059 -0.044 0.000 0.892 86 L HN 0.087 nan 8.230 nan 0.000 0.431 87 H N -1.102 117.951 119.070 -0.028 0.000 2.428 87 H HA 0.128 4.684 4.556 0.000 0.000 0.296 87 H C 2.035 177.343 175.328 -0.033 0.000 1.062 87 H CA 1.261 57.326 56.048 0.028 0.000 1.350 87 H CB -0.165 29.697 29.762 0.167 0.000 1.403 87 H HN 0.501 nan 8.280 nan 0.000 0.533 88 A N -0.039 122.663 122.820 -0.196 0.000 1.861 88 A HA -0.076 4.244 4.320 0.000 0.000 0.212 88 A C 1.564 179.066 177.584 -0.137 0.000 1.199 88 A CA 0.990 52.719 52.037 -0.513 0.000 0.613 88 A CB -0.559 17.721 19.000 -1.200 0.000 0.846 88 A HN 0.314 nan 8.150 nan 0.000 0.446 89 Y N -0.225 120.062 120.300 -0.022 0.000 2.269 89 Y HA 0.089 4.639 4.550 0.000 0.000 0.294 89 Y C 2.369 178.284 175.900 0.026 0.000 1.120 89 Y CA 1.198 59.308 58.100 0.017 0.000 1.159 89 Y CB -0.295 38.160 38.460 -0.007 0.000 1.024 89 Y HN 0.242 nan 8.280 nan 0.000 0.532 90 K N 0.009 120.502 120.400 0.153 0.000 2.078 90 K HA 0.060 4.380 4.320 0.000 0.000 0.203 90 K C 1.749 178.371 176.600 0.037 0.000 1.043 90 K CA 0.652 56.980 56.287 0.069 0.000 0.960 90 K CB -0.174 32.337 32.500 0.018 0.000 0.761 90 K HN 0.210 nan 8.250 nan 0.000 0.448 91 L N 0.215 121.445 121.223 0.012 0.000 2.270 91 L HA 0.099 4.439 4.340 0.000 0.000 0.210 91 L C 0.236 177.206 176.870 0.166 0.000 1.104 91 L CA 0.145 55.001 54.840 0.026 0.000 0.804 91 L CB -0.062 41.935 42.059 -0.102 0.000 0.937 91 L HN 0.130 nan 8.230 nan 0.000 0.450 92 R N -0.352 120.278 120.500 0.216 0.000 3.333 92 R HA -0.129 4.211 4.340 0.000 0.000 0.256 92 R C -0.711 175.822 176.300 0.387 0.000 1.010 92 R CA 0.176 56.474 56.100 0.330 0.000 0.680 92 R CB -2.574 27.866 30.300 0.233 0.000 1.102 92 R HN 0.027 nan 8.270 nan 0.000 0.440 93 V N 1.159 121.294 119.914 0.368 0.000 2.479 93 V HA -0.000 4.120 4.120 0.000 0.000 0.281 93 V C 1.129 177.423 176.094 0.333 0.000 1.031 93 V CA -0.244 62.163 62.300 0.179 0.000 1.038 93 V CB 0.965 32.755 31.823 -0.055 0.000 0.981 93 V HN 0.279 nan 8.190 nan 0.000 0.478 94 D N 7.647 128.202 120.400 0.259 0.000 2.531 94 D HA 0.011 4.651 4.640 0.000 0.000 0.239 94 D C -1.399 175.041 176.300 0.233 0.000 1.144 94 D CA -1.303 52.801 54.000 0.172 0.000 0.869 94 D CB 1.763 42.668 40.800 0.175 0.000 1.160 94 D HN 0.254 nan 8.370 nan 0.000 0.484 95 P HA -0.161 nan 4.420 nan 0.000 0.217 95 P C 1.702 179.158 177.300 0.260 0.000 1.148 95 P CA 0.429 63.717 63.100 0.313 0.000 0.828 95 P CB 0.253 32.024 31.700 0.118 0.000 0.783 96 V N 0.482 120.470 119.914 0.123 0.000 2.370 96 V HA -0.285 3.835 4.120 0.000 0.000 0.252 96 V C 2.067 178.173 176.094 0.019 0.000 1.068 96 V CA 1.984 64.316 62.300 0.053 0.000 1.061 96 V CB -1.118 30.717 31.823 0.020 0.000 0.656 96 V HN 0.244 nan 8.190 nan 0.000 0.455 97 N N -0.842 117.861 118.700 0.006 0.000 2.396 97 N HA -0.065 4.675 4.740 0.000 0.000 0.180 97 N C 1.675 177.050 175.510 -0.226 0.000 1.028 97 N CA 1.121 54.082 53.050 -0.149 0.000 0.893 97 N CB -0.215 38.126 38.487 -0.245 0.000 0.967 97 N HN 0.477 nan 8.380 nan 0.000 0.440 98 F N 1.996 121.905 119.950 -0.068 0.000 2.146 98 F HA -0.021 4.506 4.527 -0.000 0.000 0.298 98 F C 2.323 178.085 175.800 -0.063 0.000 1.096 98 F CA 0.939 58.897 58.000 -0.070 0.000 1.275 98 F CB -0.131 38.831 39.000 -0.063 0.000 1.008 98 F HN -0.100 nan 8.300 nan 0.000 0.480 99 K N 0.381 120.847 120.400 0.109 0.000 2.074 99 K HA -0.196 4.124 4.320 0.000 0.000 0.209 99 K C 1.979 178.557 176.600 -0.036 0.000 1.048 99 K CA 1.551 57.858 56.287 0.033 0.000 0.926 99 K CB -0.530 31.962 32.500 -0.013 0.000 0.713 99 K HN 0.306 nan 8.250 nan 0.000 0.444 100 L N 0.320 121.442 121.223 -0.169 0.000 2.005 100 L HA -0.180 4.160 4.340 0.000 0.000 0.207 100 L C 2.453 179.306 176.870 -0.029 0.000 1.072 100 L CA 0.541 55.194 54.840 -0.312 0.000 0.744 100 L CB -0.542 41.159 42.059 -0.597 0.000 0.895 100 L HN 0.149 nan 8.230 nan 0.000 0.433 101 L N -0.288 120.891 121.223 -0.074 0.000 2.042 101 L HA -0.189 4.151 4.340 0.000 0.000 0.210 101 L C 2.619 179.414 176.870 -0.124 0.000 1.076 101 L CA 1.796 56.577 54.840 -0.098 0.000 0.749 101 L CB -0.648 41.314 42.059 -0.162 0.000 0.893 101 L HN 0.103 nan 8.230 nan 0.000 0.432 102 S N -1.309 114.344 115.700 -0.078 0.000 2.359 102 S HA -0.296 4.175 4.470 0.000 0.000 0.224 102 S C 1.924 176.522 174.600 -0.003 0.000 1.035 102 S CA 1.464 59.606 58.200 -0.096 0.000 1.018 102 S CB -0.667 62.596 63.200 0.105 0.000 0.876 102 S HN 0.772 nan 8.310 nan 0.000 0.448 103 H N 0.741 119.824 119.070 0.021 0.000 2.289 103 H HA -0.140 4.416 4.556 0.001 0.000 0.294 103 H C 2.100 177.456 175.328 0.048 0.000 1.095 103 H CA 1.973 58.070 56.048 0.081 0.000 1.256 103 H CB -0.839 28.988 29.762 0.109 0.000 1.359 103 H HN 0.398 nan 8.280 nan 0.000 0.487 104 C N -0.051 119.169 119.300 -0.133 0.000 2.446 104 C HA 0.023 4.483 4.460 0.000 0.000 0.279 104 C C 2.956 177.806 174.990 -0.235 0.000 1.366 104 C CA 0.554 59.443 59.018 -0.214 0.000 1.763 104 C CB -1.119 26.578 27.740 -0.070 0.000 1.929 104 C HN 0.527 nan 8.230 nan 0.000 0.509 105 L N 0.059 121.122 121.223 -0.267 0.000 2.056 105 L HA -0.117 4.223 4.340 0.000 0.000 0.207 105 L C 2.531 179.321 176.870 -0.132 0.000 1.078 105 L CA 1.312 55.963 54.840 -0.314 0.000 0.749 105 L CB -0.511 41.059 42.059 -0.815 0.000 0.901 105 L HN 0.329 nan 8.230 nan 0.000 0.433 106 L N -1.116 120.083 121.223 -0.040 0.000 2.017 106 L HA -0.214 4.126 4.340 0.000 0.000 0.208 106 L C 2.558 179.279 176.870 -0.248 0.000 1.073 106 L CA 0.968 55.878 54.840 0.116 0.000 0.745 106 L CB -0.561 41.633 42.059 0.225 0.000 0.894 106 L HN 0.036 nan 8.230 nan 0.000 0.432 107 V N -0.299 119.411 119.914 -0.339 0.000 2.282 107 V HA -0.355 3.765 4.120 0.000 0.000 0.249 107 V C 2.575 178.450 176.094 -0.365 0.000 1.057 107 V CA 2.524 64.584 62.300 -0.399 0.000 1.032 107 V CB -0.884 30.701 31.823 -0.396 0.000 0.645 107 V HN 0.526 nan 8.190 nan 0.000 0.447 108 T N 0.438 114.825 114.554 -0.280 0.000 2.684 108 T HA -0.184 4.166 4.350 0.000 0.000 0.267 108 T C 1.855 176.379 174.700 -0.293 0.000 1.036 108 T CA 1.775 63.728 62.100 -0.244 0.000 1.148 108 T CB -0.348 68.398 68.868 -0.203 0.000 0.863 108 T HN 0.327 nan 8.240 nan 0.000 0.436 109 L N 0.706 121.777 121.223 -0.253 0.000 2.046 109 L HA -0.068 4.272 4.340 0.000 0.000 0.208 109 L C 3.094 179.776 176.870 -0.314 0.000 1.077 109 L CA 1.199 55.943 54.840 -0.161 0.000 0.747 109 L CB -0.745 41.370 42.059 0.095 0.000 0.896 109 L HN 0.253 nan 8.230 nan 0.000 0.432 110 A N -0.815 121.539 122.820 -0.777 0.000 1.933 110 A HA -0.220 4.100 4.320 0.000 0.000 0.218 110 A C 2.389 179.693 177.584 -0.467 0.000 1.175 110 A CA 1.786 53.246 52.037 -0.962 0.000 0.628 110 A CB -1.108 17.072 19.000 -1.367 0.000 0.814 110 A HN 0.540 nan 8.150 nan 0.000 0.444 111 C N -1.534 117.505 119.300 -0.435 0.000 2.422 111 C HA -0.052 4.408 4.460 0.000 0.000 0.279 111 C C 2.434 177.084 174.990 -0.566 0.000 1.305 111 C CA 1.005 59.750 59.018 -0.454 0.000 1.757 111 C CB -1.343 26.098 27.740 -0.498 0.000 1.962 111 C HN 0.657 nan 8.230 nan 0.000 0.499 112 H N -2.261 116.554 119.070 -0.426 0.000 2.639 112 H HA 0.127 4.683 4.556 -0.000 0.000 0.267 112 H C 0.249 175.155 175.328 -0.704 0.000 0.958 112 H CA 0.775 56.491 56.048 -0.553 0.000 1.221 112 H CB 0.176 29.494 29.762 -0.739 0.000 1.446 112 H HN 0.560 nan 8.280 nan 0.000 0.512 113 H N 0.874 119.910 119.070 -0.057 0.000 2.379 113 H HA 0.135 4.691 4.556 -0.000 0.000 0.229 113 H C -1.806 173.546 175.328 0.039 0.000 1.423 113 H CA -1.529 54.528 56.048 0.015 0.000 1.375 113 H CB 1.415 31.218 29.762 0.068 0.000 1.592 113 H HN 0.243 nan 8.280 nan 0.000 0.507 114 P HA -0.151 nan 4.420 nan 0.000 0.216 114 P C 1.459 178.841 177.300 0.138 0.000 1.153 114 P CA 1.290 64.433 63.100 0.071 0.000 0.858 114 P CB 0.211 31.912 31.700 0.002 0.000 0.789 115 T N 0.260 114.884 114.554 0.117 0.000 2.777 115 T HA -0.117 4.233 4.350 0.000 0.000 0.266 115 T C 1.636 176.416 174.700 0.133 0.000 1.040 115 T CA 1.531 63.697 62.100 0.109 0.000 1.141 115 T CB -0.589 68.332 68.868 0.089 0.000 0.868 115 T HN 0.184 nan 8.240 nan 0.000 0.444 116 E N 0.504 120.811 120.200 0.177 0.000 2.274 116 E HA 0.080 4.430 4.350 0.000 0.000 0.194 116 E C 0.645 177.356 176.600 0.186 0.000 0.996 116 E CA 0.235 56.730 56.400 0.159 0.000 0.840 116 E CB -0.271 29.517 29.700 0.147 0.000 0.772 116 E HN 0.439 nan 8.360 nan 0.000 0.491 117 F N 2.217 122.212 119.950 0.075 0.000 2.733 117 F HA 0.102 4.629 4.527 0.000 0.000 0.344 117 F C 0.316 176.167 175.800 0.084 0.000 1.179 117 F CA -0.472 57.572 58.000 0.073 0.000 1.316 117 F CB -0.600 38.428 39.000 0.046 0.000 1.577 117 F HN -0.201 nan 8.300 nan 0.000 0.591 118 T N -0.199 114.337 114.554 -0.031 0.000 2.813 118 T HA 0.185 4.535 4.350 0.000 0.000 0.297 118 T C -1.510 173.110 174.700 -0.133 0.000 1.036 118 T CA -1.469 60.609 62.100 -0.037 0.000 1.044 118 T CB 1.069 69.926 68.868 -0.019 0.000 0.993 118 T HN 0.058 nan 8.240 nan 0.000 0.535 119 P HA -0.120 nan 4.420 nan 0.000 0.215 119 P C 1.739 178.968 177.300 -0.119 0.000 1.157 119 P CA 1.803 64.851 63.100 -0.088 0.000 0.874 119 P CB -0.370 31.298 31.700 -0.053 0.000 0.790 120 A N -0.870 121.898 122.820 -0.086 0.000 1.902 120 A HA -0.168 4.152 4.320 0.000 0.000 0.217 120 A C 2.359 179.894 177.584 -0.081 0.000 1.181 120 A CA 1.943 53.937 52.037 -0.073 0.000 0.623 120 A CB -1.664 17.307 19.000 -0.048 0.000 0.818 120 A HN 0.051 nan 8.150 nan 0.000 0.443 121 V N -0.654 119.199 119.914 -0.102 0.000 2.379 121 V HA -0.264 3.856 4.120 0.000 0.000 0.245 121 V C 2.357 178.359 176.094 -0.153 0.000 1.044 121 V CA 2.160 64.398 62.300 -0.103 0.000 1.036 121 V CB -1.065 30.713 31.823 -0.073 0.000 0.664 121 V HN 0.856 nan 8.190 nan 0.000 0.453 122 H N 0.451 119.195 119.070 -0.543 0.000 2.289 122 H HA -0.285 4.272 4.556 0.001 0.000 0.294 122 H C 2.249 177.470 175.328 -0.177 0.000 1.095 122 H CA 1.894 57.567 56.048 -0.626 0.000 1.256 122 H CB 0.023 29.320 29.762 -0.776 0.000 1.359 122 H HN 0.417 nan 8.280 nan 0.000 0.487 123 A N 0.039 122.839 122.820 -0.032 0.000 1.883 123 A HA -0.191 4.129 4.320 0.000 0.000 0.217 123 A C 2.617 180.209 177.584 0.014 0.000 1.186 123 A CA 1.911 53.926 52.037 -0.036 0.000 0.624 123 A CB -0.845 18.102 19.000 -0.088 0.000 0.822 123 A HN 0.536 nan 8.150 nan 0.000 0.444 124 S N -0.119 115.575 115.700 -0.009 0.000 2.368 124 S HA -0.095 4.375 4.470 0.000 0.000 0.225 124 S C 1.827 176.430 174.600 0.004 0.000 1.030 124 S CA 1.447 59.641 58.200 -0.011 0.000 0.999 124 S CB -0.444 62.732 63.200 -0.039 0.000 0.844 124 S HN 0.495 nan 8.310 nan 0.000 0.459 125 L N 1.063 122.297 121.223 0.019 0.000 2.056 125 L HA -0.147 4.193 4.340 0.000 0.000 0.207 125 L C 2.447 179.314 176.870 -0.004 0.000 1.078 125 L CA 1.491 56.317 54.840 -0.024 0.000 0.749 125 L CB -0.615 41.528 42.059 0.140 0.000 0.901 125 L HN 0.283 nan 8.230 nan 0.000 0.433 126 D N 0.345 120.863 120.400 0.197 0.000 2.106 126 D HA -0.235 4.405 4.640 0.000 0.000 0.191 126 D C 2.157 178.543 176.300 0.143 0.000 0.997 126 D CA 1.593 55.746 54.000 0.255 0.000 0.834 126 D CB 0.120 41.072 40.800 0.252 0.000 0.956 126 D HN 0.055 nan 8.370 nan 0.000 0.448 127 K N -1.037 119.415 120.400 0.086 0.000 2.063 127 K HA -0.163 4.157 4.320 0.000 0.000 0.208 127 K C 2.097 178.731 176.600 0.056 0.000 1.048 127 K CA 1.187 57.509 56.287 0.057 0.000 0.928 127 K CB -0.407 32.116 32.500 0.038 0.000 0.713 127 K HN 0.210 nan 8.250 nan 0.000 0.442 128 F N 1.134 120.992 119.950 -0.153 0.000 2.051 128 F HA -0.216 4.310 4.527 -0.000 0.000 0.296 128 F C 1.753 177.465 175.800 -0.145 0.000 1.122 128 F CA 1.449 59.306 58.000 -0.239 0.000 1.201 128 F CB -0.517 38.217 39.000 -0.443 0.000 0.978 128 F HN -0.113 nan 8.300 nan 0.000 0.472 129 F N 0.793 120.637 119.950 -0.177 0.000 2.171 129 F HA -0.146 4.381 4.527 -0.001 0.000 0.300 129 F C 2.627 178.327 175.800 -0.167 0.000 1.090 129 F CA 1.686 59.526 58.000 -0.266 0.000 1.293 129 F CB -1.827 37.161 39.000 -0.020 0.000 1.013 129 F HN -0.053 nan 8.300 nan 0.000 0.486 130 T N -0.140 114.466 114.554 0.087 0.000 2.821 130 T HA -0.127 4.223 4.350 0.000 0.000 0.267 130 T C 2.314 176.986 174.700 -0.046 0.000 1.046 130 T CA 1.268 63.388 62.100 0.033 0.000 1.139 130 T CB -0.592 68.306 68.868 0.050 0.000 0.871 130 T HN 0.282 nan 8.240 nan 0.000 0.454 131 A N 0.893 123.669 122.820 -0.073 0.000 1.898 131 A HA -0.002 4.318 4.320 0.000 0.000 0.216 131 A C 2.570 180.064 177.584 -0.150 0.000 1.181 131 A CA 1.061 53.044 52.037 -0.089 0.000 0.620 131 A CB -0.945 18.029 19.000 -0.043 0.000 0.819 131 A HN 0.341 nan 8.150 nan 0.000 0.442 132 V N -0.096 119.674 119.914 -0.240 0.000 2.343 132 V HA -0.225 3.895 4.120 0.000 0.000 0.247 132 V C 2.820 178.783 176.094 -0.217 0.000 1.051 132 V CA 2.359 64.507 62.300 -0.252 0.000 1.036 132 V CB -0.714 30.884 31.823 -0.375 0.000 0.654 132 V HN 0.569 nan 8.190 nan 0.000 0.451 133 S N -0.435 115.156 115.700 -0.182 0.000 2.356 133 S HA -0.218 4.252 4.470 0.000 0.000 0.223 133 S C 2.080 176.415 174.600 -0.440 0.000 1.032 133 S CA 1.991 60.009 58.200 -0.303 0.000 1.005 133 S CB -0.466 62.684 63.200 -0.084 0.000 0.867 133 S HN 0.690 nan 8.310 nan 0.000 0.449 134 T N 2.135 116.538 114.554 -0.252 0.000 2.684 134 T HA -0.096 4.254 4.350 0.000 0.000 0.267 134 T C 1.923 176.481 174.700 -0.237 0.000 1.036 134 T CA 1.438 63.414 62.100 -0.207 0.000 1.148 134 T CB -0.487 68.308 68.868 -0.122 0.000 0.863 134 T HN 0.191 nan 8.240 nan 0.000 0.436 135 V N 1.460 121.241 119.914 -0.223 0.000 2.307 135 V HA -0.070 4.050 4.120 0.000 0.000 0.245 135 V C 2.398 178.318 176.094 -0.290 0.000 1.045 135 V CA 1.392 63.568 62.300 -0.207 0.000 1.024 135 V CB -0.637 31.095 31.823 -0.152 0.000 0.651 135 V HN 0.463 nan 8.190 nan 0.000 0.449 136 L N 0.730 121.718 121.223 -0.391 0.000 2.456 136 L HA -0.077 4.263 4.340 0.000 0.000 0.224 136 L C 2.086 178.584 176.870 -0.620 0.000 1.148 136 L CA 1.646 56.199 54.840 -0.480 0.000 0.825 136 L CB -0.765 40.979 42.059 -0.524 0.000 0.937 136 L HN 0.599 nan 8.230 nan 0.000 0.450 137 T N -5.977 108.207 114.554 -0.617 0.000 3.044 137 T HA 0.030 4.380 4.350 0.000 0.000 0.260 137 T C 1.706 176.166 174.700 -0.399 0.000 1.019 137 T CA 0.375 62.172 62.100 -0.504 0.000 0.921 137 T CB 0.185 68.896 68.868 -0.260 0.000 1.053 137 T HN 0.269 nan 8.240 nan 0.000 0.533 138 S N 1.726 117.221 115.700 -0.341 0.000 2.469 138 S HA -0.007 4.463 4.470 0.000 0.000 0.238 138 S C 1.660 176.116 174.600 -0.239 0.000 0.998 138 S CA 0.172 58.239 58.200 -0.222 0.000 0.957 138 S CB -0.428 62.669 63.200 -0.172 0.000 0.764 138 S HN 0.258 nan 8.310 nan 0.000 0.514 139 K N 0.446 120.585 120.400 -0.436 0.000 2.487 139 K HA 0.162 4.482 4.320 0.000 0.000 0.192 139 K C 0.247 176.649 176.600 -0.330 0.000 1.027 139 K CA 0.276 56.295 56.287 -0.448 0.000 1.054 139 K CB -0.330 31.661 32.500 -0.848 0.000 0.824 139 K HN 0.565 nan 8.250 nan 0.000 0.510 140 Y N 1.029 121.260 120.300 -0.114 0.000 2.500 140 Y HA 0.070 4.620 4.550 -0.000 0.000 0.270 140 Y C 1.102 176.988 175.900 -0.024 0.000 1.134 140 Y CA -0.203 57.870 58.100 -0.045 0.000 1.293 140 Y CB 0.093 38.525 38.460 -0.046 0.000 1.063 140 Y HN 0.042 nan 8.280 nan 0.000 0.534 141 R N 0.000 120.552 120.500 0.086 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.131 56.100 0.051 0.000 0.921 141 R CB 0.000 30.317 30.300 0.028 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535