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 3p4q_1_C DATA FIRST_RESID 1 DATA SEQUENCE TTKRKPYVRP MTSTWWKKLP FYRFYMLREG TAVPAVWFSI ELIFGLFALK DATA SEQUENCE NGPEAWAGFV DFLQNPVIVI INLITLAAAL LHTKTWFELA PKAANIIVKD DATA SEQUENCE EKMGPEPIIK SLWAVTVVAT IVILFVALYW 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.703 174.700 0.005 0.000 1.109 1 T CA 0.000 62.102 62.100 0.004 0.000 1.349 1 T CB 0.000 68.870 68.868 0.004 0.000 0.612 2 T N 1.394 115.951 114.554 0.005 0.000 2.940 2 T HA 0.220 4.570 4.350 -0.000 0.000 0.309 2 T C 1.252 175.957 174.700 0.007 0.000 1.056 2 T CA 0.039 62.142 62.100 0.006 0.000 1.137 2 T CB 0.518 69.390 68.868 0.006 0.000 0.976 2 T HN 0.542 nan 8.240 nan 0.000 0.547 3 K N 2.888 123.292 120.400 0.007 0.000 2.459 3 K HA 0.080 4.400 4.320 -0.000 0.000 0.193 3 K C 0.709 177.316 176.600 0.011 0.000 1.030 3 K CA 0.331 56.622 56.287 0.008 0.000 1.026 3 K CB 0.207 32.711 32.500 0.006 0.000 0.809 3 K HN 0.528 nan 8.250 nan 0.000 0.504 4 R N 1.465 121.973 120.500 0.013 0.000 2.390 4 R HA 0.201 4.541 4.340 -0.000 0.000 0.291 4 R C -0.248 176.066 176.300 0.023 0.000 1.070 4 R CA -0.028 56.082 56.100 0.018 0.000 1.014 4 R CB 0.727 31.037 30.300 0.017 0.000 1.007 4 R HN -0.137 nan 8.270 nan 0.000 0.466 5 K N 3.517 123.938 120.400 0.034 0.000 2.527 5 K HA 0.261 4.581 4.320 -0.000 0.000 0.240 5 K C -2.348 174.293 176.600 0.069 0.000 0.989 5 K CA -1.738 54.578 56.287 0.048 0.000 0.985 5 K CB 1.593 34.128 32.500 0.058 0.000 1.221 5 K HN 0.329 nan 8.250 nan 0.000 0.458 6 P HA -0.037 nan 4.420 nan 0.000 0.269 6 P C -1.185 176.167 177.300 0.086 0.000 1.252 6 P CA -0.164 62.972 63.100 0.061 0.000 0.780 6 P CB 0.036 31.751 31.700 0.025 0.000 0.829 7 Y N 4.332 124.630 120.300 -0.002 0.000 2.436 7 Y HA 0.271 4.821 4.550 -0.000 0.000 0.343 7 Y C -0.220 175.678 175.900 -0.003 0.000 1.008 7 Y CA -0.338 57.761 58.100 -0.002 0.000 1.241 7 Y CB 0.601 39.061 38.460 -0.000 0.000 1.153 7 Y HN 0.100 nan 8.280 nan 0.000 0.521 8 V N 8.197 127.827 119.914 -0.475 0.000 2.407 8 V HA 0.368 4.488 4.120 -0.000 0.000 0.278 8 V C -0.004 175.758 176.094 -0.552 0.000 1.037 8 V CA -0.749 61.334 62.300 -0.361 0.000 0.900 8 V CB 1.020 32.707 31.823 -0.227 0.000 0.983 8 V HN 0.682 nan 8.190 nan 0.000 0.459 9 R N 5.816 126.161 120.500 -0.258 0.000 2.389 9 R HA 0.372 4.712 4.340 -0.000 0.000 0.295 9 R C -2.002 174.234 176.300 -0.107 0.000 1.075 9 R CA -1.140 54.880 56.100 -0.134 0.000 1.005 9 R CB 0.526 30.842 30.300 0.027 0.000 0.987 9 R HN 0.579 nan 8.270 nan 0.000 0.452 10 P HA 0.025 nan 4.420 nan 0.000 0.272 10 P C -0.929 176.364 177.300 -0.011 0.000 1.230 10 P CA -0.212 62.861 63.100 -0.044 0.000 0.788 10 P CB 0.795 32.483 31.700 -0.020 0.000 0.949 11 M N 1.421 121.019 119.600 -0.002 0.000 2.078 11 M HA 0.195 4.675 4.480 -0.000 0.000 0.320 11 M C -0.421 175.936 176.300 0.095 0.000 0.969 11 M CA -0.337 54.980 55.300 0.028 0.000 0.929 11 M CB 1.096 33.672 32.600 -0.041 0.000 1.504 11 M HN 0.330 nan 8.290 nan 0.000 0.419 12 T N 1.295 115.929 114.554 0.133 0.000 2.856 12 T HA 0.064 4.414 4.350 -0.000 0.000 0.306 12 T C 1.310 176.162 174.700 0.254 0.000 1.062 12 T CA -0.261 61.922 62.100 0.138 0.000 1.083 12 T CB 0.735 69.650 68.868 0.078 0.000 0.984 12 T HN 0.788 nan 8.240 nan 0.000 0.542 13 S N -0.424 115.390 115.700 0.191 0.000 2.595 13 S HA -0.052 4.418 4.470 -0.000 0.000 0.235 13 S C 1.336 176.040 174.600 0.174 0.000 0.974 13 S CA 0.522 58.867 58.200 0.242 0.000 0.942 13 S CB -0.784 62.514 63.200 0.164 0.000 0.766 13 S HN 0.919 nan 8.310 nan 0.000 0.536 14 T N -2.313 112.241 114.554 0.001 0.000 3.252 14 T HA 0.202 4.552 4.350 -0.000 0.000 0.286 14 T C 1.310 175.713 174.700 -0.495 0.000 1.013 14 T CA -0.474 61.384 62.100 -0.404 0.000 0.914 14 T CB -0.800 67.857 68.868 -0.351 0.000 1.131 14 T HN 0.671 nan 8.240 nan 0.000 0.529 15 W N 1.730 122.981 121.300 -0.082 0.000 2.321 15 W HA -0.146 4.515 4.660 0.000 0.000 0.285 15 W C 1.494 177.970 176.519 -0.071 0.000 1.213 15 W CA 0.736 58.033 57.345 -0.080 0.000 1.205 15 W CB -1.208 28.207 29.460 -0.075 0.000 1.134 15 W HN 0.610 nan 8.180 nan 0.000 0.549 16 W N 1.649 122.470 121.300 -0.798 0.000 2.658 16 W HA 0.164 4.824 4.660 -0.000 0.000 0.263 16 W C 1.547 177.992 176.519 -0.123 0.000 1.274 16 W CA 0.504 57.444 57.345 -0.674 0.000 1.343 16 W CB -1.212 27.494 29.460 -1.258 0.000 1.106 16 W HN -0.076 nan 8.180 nan 0.000 0.615 17 K N 1.142 121.113 120.400 -0.714 0.000 2.211 17 K HA -0.122 4.198 4.320 -0.000 0.000 0.203 17 K C 2.127 178.651 176.600 -0.126 0.000 1.050 17 K CA 1.246 57.206 56.287 -0.546 0.000 0.945 17 K CB 0.025 32.054 32.500 -0.785 0.000 0.732 17 K HN -0.018 nan 8.250 nan 0.000 0.451 18 K N 0.831 121.218 120.400 -0.022 0.000 1.967 18 K HA -0.048 4.272 4.320 -0.000 0.000 0.212 18 K C 1.136 177.836 176.600 0.167 0.000 1.044 18 K CA 0.724 57.059 56.287 0.080 0.000 0.942 18 K CB -0.521 32.052 32.500 0.121 0.000 0.726 18 K HN 0.068 nan 8.250 nan 0.000 0.440 19 L N 3.927 125.342 121.223 0.320 0.000 2.331 19 L HA 0.077 4.417 4.340 -0.000 0.000 0.278 19 L C -1.270 175.760 176.870 0.266 0.000 1.106 19 L CA -1.203 53.794 54.840 0.262 0.000 0.824 19 L CB 0.877 43.043 42.059 0.179 0.000 1.142 19 L HN 0.013 nan 8.230 nan 0.000 0.443 20 P HA -0.195 nan 4.420 nan 0.000 0.220 20 P C 1.576 179.036 177.300 0.267 0.000 1.148 20 P CA 1.014 64.236 63.100 0.203 0.000 0.803 20 P CB 0.131 31.904 31.700 0.123 0.000 0.782 21 F N 0.716 120.694 119.950 0.046 0.000 2.075 21 F HA -0.209 4.319 4.527 0.000 0.000 0.297 21 F C 2.278 178.214 175.800 0.226 0.000 1.113 21 F CA 1.352 59.373 58.000 0.035 0.000 1.218 21 F CB -1.344 37.554 39.000 -0.169 0.000 0.984 21 F HN -0.223 nan 8.300 nan 0.000 0.472 22 Y N 0.371 121.066 120.300 0.657 0.000 2.151 22 Y HA -0.222 4.328 4.550 -0.000 0.000 0.284 22 Y C 2.718 178.948 175.900 0.550 0.000 1.166 22 Y CA 1.628 60.099 58.100 0.618 0.000 1.163 22 Y CB -1.219 37.580 38.460 0.564 0.000 0.974 22 Y HN 0.015 nan 8.280 nan 0.000 0.511 23 R N -0.958 119.906 120.500 0.607 0.000 2.094 23 R HA -0.230 4.110 4.340 -0.000 0.000 0.239 23 R C 2.259 178.767 176.300 0.348 0.000 1.137 23 R CA 2.055 58.442 56.100 0.479 0.000 0.943 23 R CB -0.933 29.591 30.300 0.374 0.000 0.850 23 R HN 0.351 nan 8.270 nan 0.000 0.433 24 F N 0.421 120.506 119.950 0.226 0.000 2.095 24 F HA -0.312 4.215 4.527 -0.000 0.000 0.298 24 F C 2.307 178.205 175.800 0.163 0.000 1.104 24 F CA 1.769 59.847 58.000 0.131 0.000 1.232 24 F CB -0.539 38.480 39.000 0.030 0.000 0.987 24 F HN 0.070 nan 8.300 nan 0.000 0.475 25 Y N 0.302 120.873 120.300 0.452 0.000 2.114 25 Y HA -0.335 4.215 4.550 0.000 0.000 0.282 25 Y C 2.240 178.217 175.900 0.130 0.000 1.165 25 Y CA 2.152 60.473 58.100 0.368 0.000 1.148 25 Y CB -0.557 38.215 38.460 0.520 0.000 0.972 25 Y HN 0.051 nan 8.280 nan 0.000 0.504 26 M N 0.102 119.612 119.600 -0.150 0.000 2.067 26 M HA -0.219 4.261 4.480 -0.000 0.000 0.260 26 M C 2.368 178.413 176.300 -0.426 0.000 1.069 26 M CA 1.400 56.420 55.300 -0.467 0.000 1.117 26 M CB -1.429 30.836 32.600 -0.558 0.000 1.334 26 M HN 0.517 nan 8.290 nan 0.000 0.407 27 L N -0.020 121.022 121.223 -0.301 0.000 2.083 27 L HA -0.240 4.100 4.340 -0.000 0.000 0.209 27 L C 2.628 179.294 176.870 -0.341 0.000 1.083 27 L CA 1.692 56.354 54.840 -0.297 0.000 0.752 27 L CB -0.640 41.262 42.059 -0.263 0.000 0.899 27 L HN 0.350 nan 8.230 nan 0.000 0.433 28 R N 0.236 120.483 120.500 -0.422 0.000 2.073 28 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 28 R C 1.901 178.089 176.300 -0.186 0.000 1.134 28 R CA 1.432 57.352 56.100 -0.299 0.000 0.952 28 R CB -0.301 29.879 30.300 -0.200 0.000 0.850 28 R HN 0.426 nan 8.270 nan 0.000 0.433 29 E N -0.277 119.745 120.200 -0.297 0.000 2.110 29 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 29 E C 1.812 178.290 176.600 -0.204 0.000 0.988 29 E CA 1.316 57.560 56.400 -0.259 0.000 0.804 29 E CB -0.450 28.985 29.700 -0.443 0.000 0.745 29 E HN 0.599 nan 8.360 nan 0.000 0.458 30 G N 1.238 109.894 108.800 -0.240 0.000 2.535 30 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 30 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 30 G C 1.647 176.465 174.900 -0.136 0.000 1.122 30 G CA 1.464 46.450 45.100 -0.191 0.000 0.769 30 G HN 0.398 nan 8.290 nan 0.000 0.549 31 T N -1.484 112.995 114.554 -0.126 0.000 2.977 31 T HA 0.196 4.546 4.350 -0.000 0.000 0.271 31 T C 2.454 177.094 174.700 -0.101 0.000 1.105 31 T CA 1.374 63.419 62.100 -0.092 0.000 1.116 31 T CB -0.141 68.697 68.868 -0.051 0.000 0.878 31 T HN 0.284 nan 8.240 nan 0.000 0.509 32 A N 1.533 124.286 122.820 -0.112 0.000 1.902 32 A HA 0.062 4.382 4.320 -0.000 0.000 0.217 32 A C 2.608 180.166 177.584 -0.043 0.000 1.181 32 A CA 1.609 53.585 52.037 -0.102 0.000 0.623 32 A CB -1.111 17.837 19.000 -0.086 0.000 0.818 32 A HN 0.443 nan 8.150 nan 0.000 0.443 33 V N 0.530 120.422 119.914 -0.035 0.000 2.252 33 V HA -0.212 3.908 4.120 -0.000 0.000 0.249 33 V C -0.055 176.083 176.094 0.073 0.000 1.056 33 V CA 2.567 64.868 62.300 0.002 0.000 1.022 33 V CB -1.925 29.878 31.823 -0.034 0.000 0.641 33 V HN 0.423 nan 8.190 nan 0.000 0.445 34 P HA -0.017 nan 4.420 nan 0.000 0.219 34 P C 1.692 179.116 177.300 0.207 0.000 1.150 34 P CA 1.691 64.893 63.100 0.171 0.000 0.814 34 P CB -0.149 31.599 31.700 0.082 0.000 0.787 35 A N -0.352 122.513 122.820 0.076 0.000 1.908 35 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 35 A C 2.347 179.992 177.584 0.102 0.000 1.181 35 A CA 1.799 53.861 52.037 0.041 0.000 0.627 35 A CB -1.707 17.235 19.000 -0.096 0.000 0.818 35 A HN 0.045 nan 8.150 nan 0.000 0.445 36 V N -0.976 118.992 119.914 0.091 0.000 2.358 36 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 36 V C 2.215 178.402 176.094 0.156 0.000 1.047 36 V CA 1.628 63.986 62.300 0.096 0.000 1.035 36 V CB -0.860 31.006 31.823 0.072 0.000 0.658 36 V HN 0.869 nan 8.190 nan 0.000 0.452 37 W N 0.118 121.445 121.300 0.046 0.000 2.318 37 W HA -0.328 4.332 4.660 -0.000 0.000 0.313 37 W C 2.396 178.977 176.519 0.103 0.000 1.221 37 W CA 2.080 59.458 57.345 0.054 0.000 1.266 37 W CB -0.561 28.925 29.460 0.043 0.000 1.150 37 W HN 0.356 nan 8.180 nan 0.000 0.496 38 F N 2.080 121.912 119.950 -0.198 0.000 2.095 38 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 38 F C 2.769 178.429 175.800 -0.233 0.000 1.104 38 F CA 2.678 60.514 58.000 -0.273 0.000 1.232 38 F CB -1.003 37.951 39.000 -0.076 0.000 0.987 38 F HN -0.261 nan 8.300 nan 0.000 0.475 39 S N 0.438 116.081 115.700 -0.095 0.000 2.383 39 S HA -0.164 4.306 4.470 -0.000 0.000 0.229 39 S C 2.067 176.541 174.600 -0.210 0.000 1.030 39 S CA 1.216 59.321 58.200 -0.159 0.000 1.002 39 S CB -0.392 62.784 63.200 -0.040 0.000 0.829 39 S HN 0.264 nan 8.310 nan 0.000 0.467 40 I N 1.779 122.221 120.570 -0.214 0.000 2.142 40 I HA -0.143 4.027 4.170 -0.000 0.000 0.240 40 I C 2.391 178.340 176.117 -0.279 0.000 1.078 40 I CA 1.405 62.589 61.300 -0.193 0.000 1.343 40 I CB -1.539 36.363 38.000 -0.163 0.000 1.046 40 I HN 0.375 nan 8.210 nan 0.000 0.405 41 E N 0.627 120.455 120.200 -0.620 0.000 2.147 41 E HA -0.236 4.114 4.350 -0.000 0.000 0.199 41 E C 2.357 178.824 176.600 -0.221 0.000 1.005 41 E CA 1.200 57.282 56.400 -0.531 0.000 0.810 41 E CB -0.166 29.137 29.700 -0.661 0.000 0.736 41 E HN 0.465 nan 8.360 nan 0.000 0.460 42 L N 0.328 121.331 121.223 -0.366 0.000 2.156 42 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 42 L C 2.378 179.152 176.870 -0.159 0.000 1.095 42 L CA 0.595 55.267 54.840 -0.279 0.000 0.770 42 L CB -0.293 41.542 42.059 -0.374 0.000 0.914 42 L HN 0.166 nan 8.230 nan 0.000 0.439 43 I N -0.745 119.745 120.570 -0.133 0.000 2.202 43 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 43 I C 2.402 178.427 176.117 -0.153 0.000 1.091 43 I CA 1.544 62.750 61.300 -0.157 0.000 1.368 43 I CB -0.314 37.548 38.000 -0.230 0.000 1.058 43 I HN 0.044 nan 8.210 nan 0.000 0.410 44 F N 1.012 120.783 119.950 -0.299 0.000 2.043 44 F HA -0.274 4.253 4.527 -0.000 0.000 0.297 44 F C 2.617 178.104 175.800 -0.523 0.000 1.118 44 F CA 1.743 59.572 58.000 -0.285 0.000 1.202 44 F CB -1.180 37.729 39.000 -0.152 0.000 0.965 44 F HN 0.086 nan 8.300 nan 0.000 0.482 45 G N 0.249 108.642 108.800 -0.678 0.000 2.586 45 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.218 45 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.218 45 G C 1.532 176.270 174.900 -0.271 0.000 1.216 45 G CA 1.226 45.700 45.100 -1.042 0.000 0.786 45 G HN 0.334 nan 8.290 nan 0.000 0.583 46 L N -0.352 120.812 121.223 -0.098 0.000 2.021 46 L HA -0.081 4.258 4.340 -0.000 0.000 0.215 46 L C 2.644 179.568 176.870 0.090 0.000 1.074 46 L CA 1.982 56.833 54.840 0.019 0.000 0.760 46 L CB -0.609 41.484 42.059 0.057 0.000 0.889 46 L HN 0.285 nan 8.230 nan 0.000 0.433 47 F N -0.648 119.197 119.950 -0.175 0.000 2.084 47 F HA -0.169 4.358 4.527 0.000 0.000 0.296 47 F C 2.483 178.206 175.800 -0.129 0.000 1.111 47 F CA 0.987 58.889 58.000 -0.164 0.000 1.224 47 F CB -0.445 38.422 39.000 -0.222 0.000 0.991 47 F HN 0.217 nan 8.300 nan 0.000 0.471 48 A N -0.355 122.485 122.820 0.032 0.000 2.019 48 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 48 A C 1.915 179.571 177.584 0.120 0.000 1.164 48 A CA 1.213 53.278 52.037 0.045 0.000 0.644 48 A CB -0.865 18.155 19.000 0.034 0.000 0.805 48 A HN 0.409 nan 8.150 nan 0.000 0.449 49 L N -0.664 120.626 121.223 0.111 0.000 2.141 49 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 49 L C 1.999 178.828 176.870 -0.067 0.000 1.094 49 L CA 1.786 56.653 54.840 0.044 0.000 0.763 49 L CB -0.266 41.751 42.059 -0.070 0.000 0.908 49 L HN 0.129 nan 8.230 nan 0.000 0.437 50 K N -0.410 119.935 120.400 -0.092 0.000 2.288 50 K HA 0.007 4.327 4.320 -0.000 0.000 0.201 50 K C 0.994 177.527 176.600 -0.111 0.000 1.048 50 K CA 0.591 56.797 56.287 -0.136 0.000 0.956 50 K CB -0.318 32.051 32.500 -0.218 0.000 0.746 50 K HN 0.332 nan 8.250 nan 0.000 0.461 51 N N 0.549 119.204 118.700 -0.076 0.000 2.375 51 N HA 0.082 4.822 4.740 -0.000 0.000 0.220 51 N C 0.051 175.559 175.510 -0.004 0.000 1.170 51 N CA 0.502 53.523 53.050 -0.049 0.000 0.833 51 N CB 0.535 38.997 38.487 -0.040 0.000 1.069 51 N HN 0.292 nan 8.380 nan 0.000 0.479 52 G N 0.703 109.499 108.800 -0.008 0.000 2.782 52 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.228 52 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.228 52 G C -1.650 173.292 174.900 0.070 0.000 1.372 52 G CA -0.420 44.686 45.100 0.009 0.000 0.862 52 G HN 0.106 nan 8.290 nan 0.000 0.547 53 P HA -0.075 nan 4.420 nan 0.000 0.216 53 P C 1.392 178.796 177.300 0.173 0.000 1.150 53 P CA 1.717 64.893 63.100 0.127 0.000 0.837 53 P CB 0.036 31.784 31.700 0.080 0.000 0.786 54 E N 0.058 120.328 120.200 0.117 0.000 2.031 54 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 54 E C 2.193 178.872 176.600 0.131 0.000 0.994 54 E CA 1.524 57.988 56.400 0.107 0.000 0.800 54 E CB -0.719 29.023 29.700 0.069 0.000 0.752 54 E HN 0.173 nan 8.360 nan 0.000 0.447 55 A N 1.655 124.558 122.820 0.138 0.000 1.877 55 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 55 A C 2.061 179.782 177.584 0.228 0.000 1.186 55 A CA 1.329 53.456 52.037 0.149 0.000 0.620 55 A CB -1.191 17.876 19.000 0.112 0.000 0.822 55 A HN 0.560 nan 8.150 nan 0.000 0.443 56 W N 0.886 122.242 121.300 0.093 0.000 2.358 56 W HA -0.166 4.494 4.660 -0.000 0.000 0.303 56 W C 2.124 178.772 176.519 0.215 0.000 1.208 56 W CA 2.045 59.481 57.345 0.152 0.000 1.274 56 W CB -0.320 29.191 29.460 0.085 0.000 1.138 56 W HN 0.411 nan 8.180 nan 0.000 0.515 57 A N 0.953 123.887 122.820 0.190 0.000 1.969 57 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 57 A C 2.265 179.850 177.584 0.001 0.000 1.169 57 A CA 1.935 54.011 52.037 0.065 0.000 0.635 57 A CB -1.459 17.626 19.000 0.141 0.000 0.810 57 A HN 0.371 nan 8.150 nan 0.000 0.445 58 G N -1.607 107.229 108.800 0.060 0.000 2.464 58 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.217 58 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.217 58 G C 1.361 176.308 174.900 0.078 0.000 1.138 58 G CA 0.931 46.070 45.100 0.066 0.000 0.793 58 G HN 0.528 nan 8.290 nan 0.000 0.539 59 F N 1.471 121.365 119.950 -0.093 0.000 2.163 59 F HA 0.002 4.529 4.527 -0.000 0.000 0.297 59 F C 2.417 178.114 175.800 -0.172 0.000 1.094 59 F CA 1.021 58.955 58.000 -0.109 0.000 1.290 59 F CB -0.098 38.796 39.000 -0.176 0.000 1.017 59 F HN -0.023 nan 8.300 nan 0.000 0.483 60 V N 0.451 120.064 119.914 -0.501 0.000 2.626 60 V HA -0.248 3.872 4.120 -0.000 0.000 0.252 60 V C 2.206 178.116 176.094 -0.306 0.000 1.067 60 V CA 2.044 64.028 62.300 -0.528 0.000 1.081 60 V CB -0.755 30.805 31.823 -0.438 0.000 0.686 60 V HN 0.409 nan 8.190 nan 0.000 0.468 61 D N -0.376 119.916 120.400 -0.180 0.000 2.183 61 D HA -0.168 4.472 4.640 -0.000 0.000 0.203 61 D C 1.986 178.233 176.300 -0.087 0.000 0.969 61 D CA 0.985 54.928 54.000 -0.095 0.000 0.842 61 D CB 0.073 40.858 40.800 -0.025 0.000 0.957 61 D HN 0.471 nan 8.370 nan 0.000 0.484 62 F N 1.260 121.066 119.950 -0.240 0.000 2.134 62 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 62 F C 2.062 177.709 175.800 -0.256 0.000 1.097 62 F CA 1.103 58.972 58.000 -0.219 0.000 1.264 62 F CB -0.139 38.730 39.000 -0.218 0.000 1.001 62 F HN -0.110 nan 8.300 nan 0.000 0.479 63 L N -0.053 120.898 121.223 -0.453 0.000 2.376 63 L HA -0.118 4.222 4.340 -0.000 0.000 0.219 63 L C 2.244 178.925 176.870 -0.314 0.000 1.133 63 L CA 0.849 55.419 54.840 -0.450 0.000 0.816 63 L CB -0.748 41.067 42.059 -0.407 0.000 0.933 63 L HN 0.284 nan 8.230 nan 0.000 0.449 64 Q N 0.193 119.838 119.800 -0.258 0.000 2.432 64 Q HA -0.031 4.309 4.340 -0.000 0.000 0.205 64 Q C 0.865 176.768 176.000 -0.161 0.000 0.945 64 Q CA -0.146 55.555 55.803 -0.170 0.000 0.924 64 Q CB 0.313 28.976 28.738 -0.124 0.000 1.016 64 Q HN 0.370 nan 8.270 nan 0.000 0.503 65 N N 1.428 119.997 118.700 -0.218 0.000 2.357 65 N HA -0.060 4.680 4.740 -0.000 0.000 0.257 65 N C -1.776 173.634 175.510 -0.167 0.000 1.250 65 N CA -0.753 52.180 53.050 -0.194 0.000 0.862 65 N CB 1.127 39.451 38.487 -0.272 0.000 1.066 65 N HN 0.075 nan 8.380 nan 0.000 0.468 66 P HA -0.154 nan 4.420 nan 0.000 0.216 66 P C 1.464 178.704 177.300 -0.100 0.000 1.153 66 P CA 1.006 64.051 63.100 -0.092 0.000 0.858 66 P CB 0.280 31.938 31.700 -0.069 0.000 0.789 67 V N 0.503 120.349 119.914 -0.114 0.000 2.307 67 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 67 V C 2.694 178.707 176.094 -0.134 0.000 1.045 67 V CA 1.425 63.657 62.300 -0.114 0.000 1.024 67 V CB -1.057 30.700 31.823 -0.110 0.000 0.651 67 V HN -0.037 nan 8.190 nan 0.000 0.449 68 I N 0.073 120.527 120.570 -0.194 0.000 2.264 68 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 68 I C 2.477 178.524 176.117 -0.117 0.000 1.111 68 I CA 1.442 62.617 61.300 -0.209 0.000 1.382 68 I CB -1.283 36.422 38.000 -0.491 0.000 1.060 68 I HN 0.161 nan 8.210 nan 0.000 0.418 69 V N 1.265 121.104 119.914 -0.124 0.000 2.261 69 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 69 V C 2.524 178.590 176.094 -0.046 0.000 1.047 69 V CA 1.777 64.033 62.300 -0.075 0.000 1.015 69 V CB -0.444 31.333 31.823 -0.076 0.000 0.642 69 V HN 0.258 nan 8.190 nan 0.000 0.446 70 I N -0.368 120.167 120.570 -0.058 0.000 2.118 70 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 70 I C 2.363 178.454 176.117 -0.043 0.000 1.070 70 I CA 1.965 63.236 61.300 -0.049 0.000 1.327 70 I CB -0.417 37.547 38.000 -0.059 0.000 1.034 70 I HN 0.231 nan 8.210 nan 0.000 0.405 71 I N 0.740 121.277 120.570 -0.055 0.000 2.151 71 I HA -0.377 3.793 4.170 -0.000 0.000 0.243 71 I C 2.168 178.309 176.117 0.039 0.000 1.080 71 I CA 1.984 63.253 61.300 -0.052 0.000 1.339 71 I CB -0.586 37.348 38.000 -0.110 0.000 1.039 71 I HN 0.359 nan 8.210 nan 0.000 0.409 72 N N 0.442 119.193 118.700 0.085 0.000 2.188 72 N HA -0.137 4.603 4.740 -0.000 0.000 0.184 72 N C 1.969 177.504 175.510 0.043 0.000 1.018 72 N CA 0.776 53.896 53.050 0.118 0.000 0.858 72 N CB -0.022 38.532 38.487 0.111 0.000 0.989 72 N HN 0.259 nan 8.380 nan 0.000 0.426 73 L N 0.981 122.211 121.223 0.012 0.000 2.042 73 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 73 L C 2.076 178.939 176.870 -0.010 0.000 1.076 73 L CA 1.096 55.933 54.840 -0.005 0.000 0.749 73 L CB -0.383 41.667 42.059 -0.013 0.000 0.893 73 L HN 0.205 nan 8.230 nan 0.000 0.432 74 I N -0.903 119.660 120.570 -0.012 0.000 2.286 74 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 74 I C 2.415 178.525 176.117 -0.011 0.000 1.115 74 I CA 1.417 62.705 61.300 -0.020 0.000 1.392 74 I CB -0.704 37.274 38.000 -0.037 0.000 1.065 74 I HN 0.238 nan 8.210 nan 0.000 0.418 75 T N 1.412 115.976 114.554 0.017 0.000 2.788 75 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 75 T C 1.855 176.527 174.700 -0.047 0.000 1.044 75 T CA 1.159 63.277 62.100 0.030 0.000 1.139 75 T CB -0.307 68.645 68.868 0.141 0.000 0.867 75 T HN 0.176 nan 8.240 nan 0.000 0.454 76 L N 1.721 122.909 121.223 -0.058 0.000 1.994 76 L HA 0.122 4.462 4.340 -0.000 0.000 0.208 76 L C 2.680 179.520 176.870 -0.050 0.000 1.071 76 L CA 1.976 56.766 54.840 -0.082 0.000 0.745 76 L CB -1.262 40.762 42.059 -0.059 0.000 0.892 76 L HN 0.222 nan 8.230 nan 0.000 0.431 77 A N -0.432 122.371 122.820 -0.029 0.000 1.908 77 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 77 A C 2.449 180.023 177.584 -0.017 0.000 1.181 77 A CA 2.089 54.117 52.037 -0.016 0.000 0.627 77 A CB -1.253 17.739 19.000 -0.013 0.000 0.818 77 A HN 0.624 nan 8.150 nan 0.000 0.445 78 A N -0.024 122.781 122.820 -0.025 0.000 1.851 78 A HA 0.077 4.397 4.320 -0.000 0.000 0.216 78 A C 2.544 180.125 177.584 -0.005 0.000 1.195 78 A CA 2.522 54.544 52.037 -0.025 0.000 0.622 78 A CB -1.233 17.750 19.000 -0.029 0.000 0.831 78 A HN 1.205 nan 8.150 nan 0.000 0.444 79 A N -0.869 121.938 122.820 -0.022 0.000 2.019 79 A HA 0.044 4.364 4.320 -0.000 0.000 0.219 79 A C 2.163 179.749 177.584 0.003 0.000 1.164 79 A CA 1.343 53.381 52.037 0.001 0.000 0.644 79 A CB -0.508 18.443 19.000 -0.082 0.000 0.805 79 A HN 0.489 nan 8.150 nan 0.000 0.449 80 L N -1.146 120.066 121.223 -0.019 0.000 2.056 80 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 80 L C 2.563 179.441 176.870 0.013 0.000 1.078 80 L CA 1.291 56.123 54.840 -0.012 0.000 0.749 80 L CB -0.460 41.609 42.059 0.016 0.000 0.901 80 L HN 0.519 nan 8.230 nan 0.000 0.433 81 L N -0.190 121.052 121.223 0.032 0.000 2.012 81 L HA -0.291 4.049 4.340 -0.000 0.000 0.210 81 L C 2.610 179.525 176.870 0.074 0.000 1.073 81 L CA 2.230 57.102 54.840 0.052 0.000 0.748 81 L CB -0.814 41.246 42.059 0.002 0.000 0.891 81 L HN 0.317 nan 8.230 nan 0.000 0.431 82 H N -0.894 118.171 119.070 -0.010 0.000 2.319 82 H HA -0.164 4.391 4.556 -0.000 0.000 0.297 82 H C 1.924 177.291 175.328 0.065 0.000 1.097 82 H CA 2.563 58.627 56.048 0.027 0.000 1.285 82 H CB -0.720 29.018 29.762 -0.040 0.000 1.368 82 H HN 0.420 nan 8.280 nan 0.000 0.495 83 T N 1.449 115.754 114.554 -0.415 0.000 2.622 83 T HA -0.183 4.167 4.350 -0.000 0.000 0.266 83 T C 1.998 176.396 174.700 -0.503 0.000 1.047 83 T CA 1.502 63.222 62.100 -0.633 0.000 1.159 83 T CB -0.257 68.194 68.868 -0.695 0.000 0.863 83 T HN 0.222 nan 8.240 nan 0.000 0.422 84 K N 0.918 121.200 120.400 -0.197 0.000 2.034 84 K HA -0.208 4.112 4.320 -0.000 0.000 0.214 84 K C 2.548 179.264 176.600 0.193 0.000 1.051 84 K CA 2.479 58.854 56.287 0.147 0.000 0.931 84 K CB -0.995 31.666 32.500 0.269 0.000 0.715 84 K HN 0.622 nan 8.250 nan 0.000 0.446 85 T N -1.617 113.054 114.554 0.196 0.000 2.701 85 T HA -0.163 4.187 4.350 -0.000 0.000 0.263 85 T C 1.911 176.772 174.700 0.269 0.000 1.040 85 T CA 1.083 63.343 62.100 0.267 0.000 1.147 85 T CB -0.957 68.099 68.868 0.312 0.000 0.865 85 T HN 0.444 nan 8.240 nan 0.000 0.426 86 W N 1.313 122.640 121.300 0.045 0.000 2.321 86 W HA -0.169 4.491 4.660 0.000 0.000 0.306 86 W C 1.836 178.475 176.519 0.200 0.000 1.217 86 W CA 1.129 58.523 57.345 0.083 0.000 1.257 86 W CB -0.602 28.792 29.460 -0.110 0.000 1.145 86 W HN 0.329 nan 8.180 nan 0.000 0.509 87 F N 0.593 120.569 119.950 0.044 0.000 2.234 87 F HA -0.171 4.356 4.527 -0.000 0.000 0.299 87 F C 2.325 178.129 175.800 0.007 0.000 1.087 87 F CA 1.163 59.146 58.000 -0.028 0.000 1.340 87 F CB -0.463 38.440 39.000 -0.162 0.000 1.031 87 F HN -0.136 nan 8.300 nan 0.000 0.500 88 E N 0.323 120.668 120.200 0.241 0.000 2.268 88 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 88 E C 1.909 178.539 176.600 0.051 0.000 0.995 88 E CA 0.799 57.289 56.400 0.150 0.000 0.836 88 E CB 0.018 29.809 29.700 0.152 0.000 0.763 88 E HN 0.507 nan 8.360 nan 0.000 0.491 89 L N -0.798 120.410 121.223 -0.024 0.000 2.500 89 L HA 0.238 4.578 4.340 -0.000 0.000 0.219 89 L C 2.460 179.203 176.870 -0.212 0.000 1.057 89 L CA 0.329 55.102 54.840 -0.112 0.000 0.854 89 L CB -0.251 41.718 42.059 -0.151 0.000 1.078 89 L HN 0.011 nan 8.230 nan 0.000 0.480 90 A N 1.553 124.185 122.820 -0.313 0.000 1.917 90 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 90 A C -0.051 177.432 177.584 -0.169 0.000 1.182 90 A CA 1.891 53.740 52.037 -0.313 0.000 0.633 90 A CB -1.780 17.019 19.000 -0.335 0.000 0.819 90 A HN 0.289 nan 8.150 nan 0.000 0.448 91 P HA -0.114 nan 4.420 nan 0.000 0.218 91 P C 0.900 178.167 177.300 -0.054 0.000 1.149 91 P CA 1.264 64.324 63.100 -0.067 0.000 0.817 91 P CB -0.093 31.588 31.700 -0.031 0.000 0.785 92 K N -0.484 119.881 120.400 -0.057 0.000 2.442 92 K HA 0.043 4.363 4.320 -0.000 0.000 0.198 92 K C 1.890 178.463 176.600 -0.045 0.000 1.042 92 K CA 0.907 57.170 56.287 -0.040 0.000 0.958 92 K CB -0.338 32.144 32.500 -0.031 0.000 0.766 92 K HN 0.086 nan 8.250 nan 0.000 0.474 93 A N 1.288 124.070 122.820 -0.064 0.000 2.072 93 A HA 0.183 4.503 4.320 -0.000 0.000 0.216 93 A C 1.084 178.646 177.584 -0.037 0.000 1.156 93 A CA 0.432 52.438 52.037 -0.053 0.000 0.701 93 A CB 0.046 19.004 19.000 -0.069 0.000 0.816 93 A HN 0.242 nan 8.150 nan 0.000 0.458 94 A N 0.389 123.187 122.820 -0.037 0.000 2.331 94 A HA 0.523 4.843 4.320 -0.000 0.000 0.283 94 A C -0.063 177.510 177.584 -0.018 0.000 1.142 94 A CA -0.453 51.569 52.037 -0.026 0.000 0.812 94 A CB 0.083 19.066 19.000 -0.028 0.000 1.074 94 A HN 0.216 nan 8.150 nan 0.000 0.497 95 N N 2.440 121.132 118.700 -0.013 0.000 2.841 95 N HA 0.371 5.111 4.740 -0.000 0.000 0.257 95 N C -1.495 174.011 175.510 -0.007 0.000 1.396 95 N CA -0.256 52.788 53.050 -0.009 0.000 0.823 95 N CB -0.030 38.452 38.487 -0.008 0.000 1.162 95 N HN 0.491 nan 8.380 nan 0.000 0.503 96 I N 2.384 122.950 120.570 -0.006 0.000 2.359 96 I HA 0.419 4.589 4.170 -0.000 0.000 0.294 96 I C 0.169 176.285 176.117 -0.002 0.000 0.987 96 I CA -0.656 60.642 61.300 -0.004 0.000 1.225 96 I CB 1.518 39.515 38.000 -0.004 0.000 1.366 96 I HN 0.119 nan 8.210 nan 0.000 0.466 97 I N 6.750 127.319 120.570 -0.001 0.000 2.339 97 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 97 I C -0.187 175.931 176.117 0.000 0.000 0.994 97 I CA -0.706 60.594 61.300 -0.000 0.000 1.191 97 I CB 1.494 39.494 38.000 -0.001 0.000 1.343 97 I HN 0.353 nan 8.210 nan 0.000 0.458 98 V N 3.909 123.824 119.914 0.001 0.000 2.444 98 V HA 0.543 4.663 4.120 -0.000 0.000 0.294 98 V C 0.161 176.257 176.094 0.002 0.000 1.022 98 V CA -0.943 61.358 62.300 0.002 0.000 0.850 98 V CB 1.458 33.282 31.823 0.003 0.000 0.992 98 V HN 0.825 nan 8.190 nan 0.000 0.426 99 K N 3.729 124.131 120.400 0.002 0.000 3.150 99 K HA -0.207 4.113 4.320 -0.000 0.000 0.267 99 K C 0.002 176.603 176.600 0.002 0.000 1.028 99 K CA 0.865 57.153 56.287 0.002 0.000 0.753 99 K CB -1.628 30.873 32.500 0.002 0.000 1.288 99 K HN 1.081 nan 8.250 nan 0.000 0.473 100 D N -1.249 119.151 120.400 0.001 0.000 3.041 100 D HA -0.159 4.481 4.640 -0.000 0.000 0.220 100 D C -0.339 175.961 176.300 0.001 0.000 1.157 100 D CA 1.454 55.455 54.000 0.001 0.000 0.876 100 D CB -0.401 40.400 40.800 0.001 0.000 1.107 100 D HN 0.642 nan 8.370 nan 0.000 0.422 101 E N 0.293 120.494 120.200 0.001 0.000 2.292 101 E HA 0.328 4.678 4.350 -0.000 0.000 0.272 101 E C -0.260 176.340 176.600 0.001 0.000 0.881 101 E CA -0.848 55.553 56.400 0.001 0.000 0.754 101 E CB 2.478 32.180 29.700 0.002 0.000 1.201 101 E HN -0.051 nan 8.360 nan 0.000 0.425 102 K N 3.285 123.685 120.400 0.001 0.000 2.447 102 K HA 0.085 4.405 4.320 -0.000 0.000 0.281 102 K C 0.104 176.705 176.600 0.002 0.000 1.031 102 K CA 0.212 56.499 56.287 0.000 0.000 1.019 102 K CB 0.571 33.071 32.500 -0.000 0.000 0.918 102 K HN 0.457 nan 8.250 nan 0.000 0.476 103 M N 3.198 122.799 119.600 0.001 0.000 2.363 103 M HA 0.423 4.903 4.480 -0.000 0.000 0.280 103 M C 0.155 176.457 176.300 0.003 0.000 1.182 103 M CA 0.968 56.270 55.300 0.003 0.000 0.974 103 M CB 0.863 33.465 32.600 0.003 0.000 1.452 103 M HN 0.896 nan 8.290 nan 0.000 0.507 104 G N 1.471 110.275 108.800 0.007 0.000 2.603 104 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.686 104 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.686 104 G C -2.890 172.018 174.900 0.014 0.000 1.286 104 G CA -0.333 44.773 45.100 0.009 0.000 0.871 104 G HN 0.539 nan 8.290 nan 0.000 0.568 105 P HA 0.221 nan 4.420 nan 0.000 0.268 105 P C 1.092 178.417 177.300 0.041 0.000 1.248 105 P CA 0.607 63.721 63.100 0.023 0.000 0.851 105 P CB 0.458 32.173 31.700 0.024 0.000 1.238 106 E N 1.402 121.629 120.200 0.044 0.000 2.097 106 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 106 E C -0.690 175.948 176.600 0.063 0.000 1.000 106 E CA 1.990 58.425 56.400 0.059 0.000 0.804 106 E CB -2.087 27.638 29.700 0.042 0.000 0.740 106 E HN 0.374 nan 8.360 nan 0.000 0.454 107 P HA -0.156 nan 4.420 nan 0.000 0.215 107 P C 1.124 178.453 177.300 0.047 0.000 1.153 107 P CA 1.157 64.282 63.100 0.041 0.000 0.853 107 P CB 0.045 31.760 31.700 0.025 0.000 0.788 108 I N -1.326 119.266 120.570 0.035 0.000 2.163 108 I HA -0.202 3.968 4.170 -0.000 0.000 0.240 108 I C 2.315 178.464 176.117 0.054 0.000 1.081 108 I CA 1.259 62.569 61.300 0.017 0.000 1.353 108 I CB -0.619 37.371 38.000 -0.017 0.000 1.054 108 I HN -0.163 nan 8.210 nan 0.000 0.407 109 I N 0.812 121.446 120.570 0.106 0.000 2.185 109 I HA -0.376 3.794 4.170 -0.000 0.000 0.246 109 I C 2.524 178.870 176.117 0.381 0.000 1.088 109 I CA 1.719 63.168 61.300 0.248 0.000 1.347 109 I CB -0.467 37.692 38.000 0.264 0.000 1.041 109 I HN 0.219 nan 8.210 nan 0.000 0.415 110 K N 0.295 120.846 120.400 0.252 0.000 2.001 110 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 110 K C 2.346 179.087 176.600 0.235 0.000 1.048 110 K CA 1.608 58.041 56.287 0.243 0.000 0.932 110 K CB -0.244 32.334 32.500 0.131 0.000 0.715 110 K HN 0.126 nan 8.250 nan 0.000 0.437 111 S N 1.666 117.452 115.700 0.143 0.000 2.380 111 S HA -0.206 4.264 4.470 -0.000 0.000 0.229 111 S C 1.963 176.635 174.600 0.120 0.000 1.050 111 S CA 1.532 59.792 58.200 0.101 0.000 1.100 111 S CB -0.483 62.744 63.200 0.045 0.000 0.984 111 S HN 0.186 nan 8.310 nan 0.000 0.434 112 L N -0.923 120.346 121.223 0.076 0.000 1.989 112 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 112 L C 2.404 179.485 176.870 0.351 0.000 1.071 112 L CA 1.638 56.468 54.840 -0.016 0.000 0.749 112 L CB -0.573 41.142 42.059 -0.575 0.000 0.890 112 L HN 0.416 nan 8.230 nan 0.000 0.431 113 W N -0.121 121.439 121.300 0.434 0.000 2.342 113 W HA -0.240 4.420 4.660 -0.000 0.000 0.297 113 W C 2.687 179.314 176.519 0.180 0.000 1.213 113 W CA 1.267 58.813 57.345 0.335 0.000 1.251 113 W CB -0.202 29.377 29.460 0.199 0.000 1.136 113 W HN 0.160 nan 8.180 nan 0.000 0.526 114 A N -0.294 122.754 122.820 0.382 0.000 1.877 114 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 114 A C 1.929 179.625 177.584 0.187 0.000 1.186 114 A CA 2.321 54.496 52.037 0.230 0.000 0.620 114 A CB -1.237 17.857 19.000 0.156 0.000 0.822 114 A HN 0.089 nan 8.150 nan 0.000 0.443 115 V N -0.100 119.915 119.914 0.169 0.000 2.332 115 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 115 V C 2.682 178.856 176.094 0.134 0.000 1.055 115 V CA 2.488 64.862 62.300 0.122 0.000 1.038 115 V CB -1.590 30.284 31.823 0.086 0.000 0.651 115 V HN 0.605 nan 8.190 nan 0.000 0.450 116 T N 0.447 115.109 114.554 0.180 0.000 2.684 116 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 116 T C 1.945 176.725 174.700 0.135 0.000 1.036 116 T CA 1.861 64.039 62.100 0.131 0.000 1.148 116 T CB -0.304 68.584 68.868 0.033 0.000 0.863 116 T HN 0.349 nan 8.240 nan 0.000 0.436 117 V N 1.227 121.249 119.914 0.180 0.000 2.307 117 V HA -0.134 3.986 4.120 -0.000 0.000 0.245 117 V C 2.697 178.851 176.094 0.100 0.000 1.045 117 V CA 1.263 63.651 62.300 0.146 0.000 1.024 117 V CB -0.927 30.986 31.823 0.149 0.000 0.651 117 V HN 0.311 nan 8.190 nan 0.000 0.449 118 V N 0.577 120.546 119.914 0.092 0.000 2.392 118 V HA -0.277 3.843 4.120 -0.000 0.000 0.249 118 V C 2.728 178.862 176.094 0.067 0.000 1.059 118 V CA 2.060 64.399 62.300 0.065 0.000 1.051 118 V CB -1.293 30.564 31.823 0.057 0.000 0.658 118 V HN 0.553 nan 8.190 nan 0.000 0.455 119 A N 0.086 122.952 122.820 0.077 0.000 1.845 119 A HA -0.234 4.086 4.320 -0.000 0.000 0.215 119 A C 2.419 180.053 177.584 0.083 0.000 1.195 119 A CA 2.571 54.653 52.037 0.075 0.000 0.616 119 A CB -1.285 17.758 19.000 0.070 0.000 0.832 119 A HN 0.477 nan 8.150 nan 0.000 0.443 120 T N 0.741 115.345 114.554 0.084 0.000 2.624 120 T HA -0.261 4.089 4.350 -0.000 0.000 0.266 120 T C 1.779 176.541 174.700 0.103 0.000 1.050 120 T CA 2.055 64.208 62.100 0.089 0.000 1.163 120 T CB -0.659 68.263 68.868 0.089 0.000 0.861 120 T HN 0.433 nan 8.240 nan 0.000 0.443 121 I N 0.305 120.930 120.570 0.092 0.000 2.110 121 I HA -0.151 4.019 4.170 -0.000 0.000 0.236 121 I C 2.574 178.771 176.117 0.132 0.000 1.068 121 I CA 0.919 62.273 61.300 0.090 0.000 1.333 121 I CB -0.708 37.311 38.000 0.032 0.000 1.054 121 I HN 0.056 nan 8.210 nan 0.000 0.402 122 V N 1.391 121.373 119.914 0.113 0.000 2.278 122 V HA -0.336 3.784 4.120 -0.000 0.000 0.251 122 V C 2.341 178.563 176.094 0.214 0.000 1.062 122 V CA 2.267 64.670 62.300 0.171 0.000 1.038 122 V CB -0.522 31.370 31.823 0.115 0.000 0.646 122 V HN 0.338 nan 8.190 nan 0.000 0.447 123 I N -0.950 119.712 120.570 0.154 0.000 2.179 123 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 123 I C 2.313 178.536 176.117 0.177 0.000 1.088 123 I CA 1.583 62.967 61.300 0.140 0.000 1.357 123 I CB -0.346 37.719 38.000 0.109 0.000 1.051 123 I HN 0.238 nan 8.210 nan 0.000 0.409 124 L N -0.453 120.889 121.223 0.197 0.000 2.131 124 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 124 L C 2.498 179.577 176.870 0.350 0.000 1.092 124 L CA 1.202 56.184 54.840 0.238 0.000 0.759 124 L CB -0.459 41.731 42.059 0.218 0.000 0.903 124 L HN 0.233 nan 8.230 nan 0.000 0.435 125 F N -0.114 119.922 119.950 0.143 0.000 2.113 125 F HA -0.157 4.370 4.527 -0.000 0.000 0.297 125 F C 2.228 178.228 175.800 0.333 0.000 1.103 125 F CA 1.425 59.462 58.000 0.062 0.000 1.248 125 F CB -0.427 38.488 39.000 -0.141 0.000 0.999 125 F HN -0.267 nan 8.300 nan 0.000 0.475 126 V N 0.657 120.671 119.914 0.167 0.000 2.295 126 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 126 V C 2.757 178.921 176.094 0.116 0.000 1.049 126 V CA 1.913 64.234 62.300 0.036 0.000 1.024 126 V CB -1.589 30.229 31.823 -0.008 0.000 0.648 126 V HN 0.476 nan 8.190 nan 0.000 0.447 127 A N -0.933 121.979 122.820 0.153 0.000 1.969 127 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 127 A C 2.125 179.817 177.584 0.179 0.000 1.169 127 A CA 1.702 53.827 52.037 0.147 0.000 0.635 127 A CB -0.251 18.836 19.000 0.145 0.000 0.810 127 A HN 0.531 nan 8.150 nan 0.000 0.445 128 L N -3.619 117.750 121.223 0.244 0.000 2.577 128 L HA 0.144 4.484 4.340 -0.000 0.000 0.225 128 L C 2.173 179.123 176.870 0.134 0.000 1.053 128 L CA 0.206 55.158 54.840 0.187 0.000 0.866 128 L CB -0.150 42.012 42.059 0.172 0.000 1.132 128 L HN 0.306 nan 8.230 nan 0.000 0.486 129 Y N -0.562 119.732 120.300 -0.010 0.000 2.263 129 Y HA -0.064 4.486 4.550 0.000 0.000 0.292 129 Y C 1.433 177.139 175.900 -0.324 0.000 1.130 129 Y CA 0.427 58.377 58.100 -0.249 0.000 1.179 129 Y CB 0.023 38.110 38.460 -0.622 0.000 0.998 129 Y HN 0.054 nan 8.280 nan 0.000 0.532 130 W N 0.000 121.281 121.300 -0.032 0.000 2.388 130 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 130 W CA 0.000 57.321 57.345 -0.040 0.000 1.226 130 W CB 0.000 29.421 29.460 -0.065 0.000 1.126 130 W HN 0.000 nan 8.180 nan 0.000 0.535