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 3p4r_1_O 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 0.000 174.702 174.700 0.004 0.000 1.109 1 T CA 0.000 62.102 62.100 0.003 0.000 1.349 1 T CB 0.000 68.870 68.868 0.003 0.000 0.612 2 T N 0.140 114.697 114.554 0.005 0.000 2.913 2 T HA 0.403 4.753 4.350 0.000 0.000 0.297 2 T C 0.855 175.560 174.700 0.007 0.000 1.029 2 T CA -0.341 61.762 62.100 0.006 0.000 1.104 2 T CB 0.420 69.292 68.868 0.006 0.000 0.964 2 T HN 0.674 nan 8.240 nan 0.000 0.532 3 K N 1.557 121.962 120.400 0.008 0.000 2.353 3 K HA 0.129 4.449 4.320 0.000 0.000 0.195 3 K C 0.560 177.168 176.600 0.013 0.000 1.031 3 K CA -0.069 56.223 56.287 0.010 0.000 1.079 3 K CB 0.415 32.919 32.500 0.008 0.000 0.857 3 K HN 0.561 nan 8.250 nan 0.000 0.535 4 R N 1.779 122.287 120.500 0.014 0.000 2.308 4 R HA 0.177 4.518 4.340 0.000 0.000 0.305 4 R C -0.440 175.874 176.300 0.023 0.000 1.053 4 R CA -0.683 55.428 56.100 0.018 0.000 0.957 4 R CB 0.481 30.791 30.300 0.017 0.000 1.022 4 R HN -0.246 nan 8.270 nan 0.000 0.461 5 K N 3.372 123.792 120.400 0.033 0.000 2.499 5 K HA 0.341 4.661 4.320 0.000 0.000 0.215 5 K C -2.399 174.238 176.600 0.063 0.000 1.041 5 K CA -1.655 54.657 56.287 0.041 0.000 1.031 5 K CB 0.954 33.482 32.500 0.046 0.000 1.479 5 K HN 0.471 nan 8.250 nan 0.000 0.518 6 P HA -0.054 nan 4.420 nan 0.000 0.260 6 P C -1.427 175.926 177.300 0.087 0.000 1.207 6 P CA -0.036 63.103 63.100 0.064 0.000 0.780 6 P CB -0.061 31.659 31.700 0.034 0.000 0.789 7 Y N 4.435 124.735 120.300 0.000 0.000 2.393 7 Y HA 0.268 4.818 4.550 0.000 0.000 0.338 7 Y C -0.258 175.643 175.900 0.001 0.000 1.029 7 Y CA -0.305 57.796 58.100 0.001 0.000 1.239 7 Y CB 0.658 39.119 38.460 0.002 0.000 1.170 7 Y HN 0.103 nan 8.280 nan 0.000 0.515 8 V N 8.060 127.842 119.914 -0.218 0.000 2.328 8 V HA 0.373 4.493 4.120 0.000 0.000 0.278 8 V C -0.368 175.607 176.094 -0.197 0.000 1.021 8 V CA -0.973 61.261 62.300 -0.110 0.000 0.838 8 V CB 0.755 32.518 31.823 -0.101 0.000 0.999 8 V HN 0.750 nan 8.190 nan 0.000 0.447 9 R N 5.211 125.756 120.500 0.075 0.000 2.491 9 R HA 0.522 4.862 4.340 0.000 0.000 0.283 9 R C -2.373 173.948 176.300 0.036 0.000 1.072 9 R CA -1.188 54.994 56.100 0.136 0.000 1.048 9 R CB -0.085 30.365 30.300 0.250 0.000 0.983 9 R HN 0.465 nan 8.270 nan 0.000 0.450 10 P HA 0.112 nan 4.420 nan 0.000 0.282 10 P C -0.979 176.343 177.300 0.037 0.000 1.249 10 P CA -0.551 62.556 63.100 0.013 0.000 0.806 10 P CB 1.010 32.716 31.700 0.010 0.000 0.984 11 M N 1.840 121.454 119.600 0.024 0.000 2.080 11 M HA 0.187 4.667 4.480 0.000 0.000 0.350 11 M C 0.270 176.626 176.300 0.093 0.000 1.173 11 M CA -0.238 55.086 55.300 0.040 0.000 1.052 11 M CB 0.769 33.344 32.600 -0.042 0.000 1.577 11 M HN 0.419 nan 8.290 nan 0.000 0.455 12 T N 1.580 116.220 114.554 0.145 0.000 2.899 12 T HA 0.132 4.482 4.350 0.000 0.000 0.284 12 T C 1.109 175.967 174.700 0.262 0.000 1.004 12 T CA -0.184 62.006 62.100 0.150 0.000 1.043 12 T CB 1.473 70.395 68.868 0.090 0.000 1.013 12 T HN 0.815 nan 8.240 nan 0.000 0.518 13 S N 0.768 116.582 115.700 0.189 0.000 2.420 13 S HA -0.105 4.365 4.470 0.000 0.000 0.237 13 S C 1.681 176.345 174.600 0.107 0.000 1.023 13 S CA 1.967 60.296 58.200 0.216 0.000 0.991 13 S CB -0.663 62.617 63.200 0.133 0.000 0.792 13 S HN 0.932 nan 8.310 nan 0.000 0.488 14 T N -0.885 113.625 114.554 -0.072 0.000 3.223 14 T HA 0.122 4.472 4.350 0.000 0.000 0.259 14 T C 1.573 175.921 174.700 -0.588 0.000 1.015 14 T CA -0.174 61.633 62.100 -0.488 0.000 0.908 14 T CB -0.535 68.100 68.868 -0.388 0.000 1.054 14 T HN 0.700 nan 8.240 nan 0.000 0.567 15 W N 1.757 122.958 121.300 -0.166 0.000 2.313 15 W HA -0.166 4.494 4.660 0.001 0.000 0.293 15 W C 1.729 178.262 176.519 0.024 0.000 1.216 15 W CA 0.903 58.218 57.345 -0.050 0.000 1.223 15 W CB -1.366 28.096 29.460 0.004 0.000 1.138 15 W HN 0.584 nan 8.180 nan 0.000 0.535 16 W N 1.730 122.571 121.300 -0.765 0.000 2.467 16 W HA 0.084 4.744 4.660 0.000 0.000 0.275 16 W C 1.792 178.250 176.519 -0.102 0.000 1.239 16 W CA 0.811 57.818 57.345 -0.563 0.000 1.266 16 W CB -1.406 27.372 29.460 -1.135 0.000 1.112 16 W HN -0.035 nan 8.180 nan 0.000 0.576 17 K N 1.352 121.223 120.400 -0.883 0.000 2.280 17 K HA -0.179 4.141 4.320 0.000 0.000 0.202 17 K C 2.231 178.704 176.600 -0.213 0.000 1.047 17 K CA 1.406 57.273 56.287 -0.701 0.000 0.942 17 K CB -0.113 31.815 32.500 -0.953 0.000 0.739 17 K HN 0.022 nan 8.250 nan 0.000 0.457 18 K N 0.578 120.936 120.400 -0.070 0.000 1.965 18 K HA -0.094 4.226 4.320 0.000 0.000 0.214 18 K C 0.455 177.087 176.600 0.054 0.000 1.046 18 K CA 1.266 57.574 56.287 0.035 0.000 0.944 18 K CB -0.071 32.517 32.500 0.147 0.000 0.726 18 K HN 0.137 nan 8.250 nan 0.000 0.441 19 L N -2.158 119.125 121.223 0.100 0.000 2.329 19 L HA 0.434 4.774 4.340 0.000 0.000 0.279 19 L C -2.261 174.646 176.870 0.062 0.000 1.014 19 L CA -2.221 52.628 54.840 0.015 0.000 0.814 19 L CB 1.608 43.603 42.059 -0.106 0.000 1.257 19 L HN -0.109 nan 8.230 nan 0.000 0.424 20 P HA -0.256 nan 4.420 nan 0.000 0.218 20 P C 1.413 178.834 177.300 0.202 0.000 1.154 20 P CA 1.668 64.821 63.100 0.087 0.000 0.872 20 P CB -0.031 31.769 31.700 0.167 0.000 0.790 21 F N -1.473 118.535 119.950 0.096 0.000 2.161 21 F HA -0.258 4.270 4.527 0.000 0.000 0.300 21 F C 2.055 178.045 175.800 0.318 0.000 1.089 21 F CA 1.538 59.641 58.000 0.170 0.000 1.282 21 F CB -0.518 38.492 39.000 0.017 0.000 1.010 21 F HN -0.110 nan 8.300 nan 0.000 0.485 22 Y N 0.337 120.878 120.300 0.402 0.000 2.184 22 Y HA -0.066 4.484 4.550 0.000 0.000 0.290 22 Y C 2.560 178.607 175.900 0.245 0.000 1.129 22 Y CA 1.007 59.344 58.100 0.396 0.000 1.144 22 Y CB -1.250 37.485 38.460 0.459 0.000 0.995 22 Y HN -0.027 nan 8.280 nan 0.000 0.513 23 R N -0.841 119.845 120.500 0.309 0.000 2.096 23 R HA -0.211 4.129 4.340 0.000 0.000 0.240 23 R C 2.063 178.304 176.300 -0.098 0.000 1.139 23 R CA 2.023 58.170 56.100 0.079 0.000 0.952 23 R CB -0.789 29.438 30.300 -0.121 0.000 0.854 23 R HN 0.240 nan 8.270 nan 0.000 0.436 24 F N -0.771 119.214 119.950 0.058 0.000 2.293 24 F HA -0.155 4.372 4.527 0.000 0.000 0.300 24 F C 2.213 177.984 175.800 -0.048 0.000 1.086 24 F CA 0.655 58.636 58.000 -0.033 0.000 1.375 24 F CB -0.690 38.264 39.000 -0.076 0.000 1.045 24 F HN 0.080 nan 8.300 nan 0.000 0.516 25 Y N 0.003 120.321 120.300 0.029 0.000 2.200 25 Y HA -0.248 4.303 4.550 0.000 0.000 0.290 25 Y C 2.320 178.216 175.900 -0.006 0.000 1.137 25 Y CA 1.574 59.688 58.100 0.024 0.000 1.163 25 Y CB -0.310 38.224 38.460 0.123 0.000 0.988 25 Y HN -0.117 nan 8.280 nan 0.000 0.518 26 M N -0.467 119.019 119.600 -0.191 0.000 2.108 26 M HA -0.190 4.290 4.480 0.000 0.000 0.261 26 M C 2.232 178.307 176.300 -0.375 0.000 1.066 26 M CA 1.332 56.358 55.300 -0.456 0.000 1.107 26 M CB -1.345 30.842 32.600 -0.689 0.000 1.356 26 M HN 0.469 nan 8.290 nan 0.000 0.406 27 L N 0.247 121.340 121.223 -0.216 0.000 2.042 27 L HA -0.172 4.169 4.340 0.000 0.000 0.210 27 L C 2.646 179.458 176.870 -0.097 0.000 1.076 27 L CA 1.830 56.600 54.840 -0.116 0.000 0.749 27 L CB -0.709 41.370 42.059 0.033 0.000 0.893 27 L HN 0.237 nan 8.230 nan 0.000 0.432 28 R N -0.610 119.835 120.500 -0.093 0.000 2.096 28 R HA -0.181 4.159 4.340 0.000 0.000 0.240 28 R C 2.041 178.264 176.300 -0.129 0.000 1.139 28 R CA 1.715 57.775 56.100 -0.067 0.000 0.952 28 R CB -0.117 30.156 30.300 -0.044 0.000 0.854 28 R HN 0.423 nan 8.270 nan 0.000 0.436 29 E N -0.775 119.253 120.200 -0.287 0.000 2.072 29 E HA -0.089 4.261 4.350 0.000 0.000 0.191 29 E C 1.916 178.405 176.600 -0.185 0.000 0.985 29 E CA 1.217 57.460 56.400 -0.261 0.000 0.801 29 E CB -0.579 28.886 29.700 -0.391 0.000 0.750 29 E HN 0.537 nan 8.360 nan 0.000 0.452 30 G N 0.749 109.430 108.800 -0.199 0.000 2.479 30 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 30 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 30 G C 1.629 176.468 174.900 -0.102 0.000 1.115 30 G CA 1.387 46.397 45.100 -0.151 0.000 0.757 30 G HN 0.237 nan 8.290 nan 0.000 0.560 31 T N 1.371 115.870 114.554 -0.092 0.000 2.737 31 T HA -0.112 4.238 4.350 0.000 0.000 0.269 31 T C 2.772 177.405 174.700 -0.111 0.000 1.040 31 T CA 1.566 63.618 62.100 -0.079 0.000 1.142 31 T CB -0.313 68.521 68.868 -0.057 0.000 0.861 31 T HN 0.429 nan 8.240 nan 0.000 0.456 32 A N 0.703 123.452 122.820 -0.120 0.000 1.972 32 A HA -0.055 4.266 4.320 0.000 0.000 0.219 32 A C 2.520 180.074 177.584 -0.051 0.000 1.169 32 A CA 1.374 53.343 52.037 -0.112 0.000 0.635 32 A CB -0.841 18.102 19.000 -0.094 0.000 0.810 32 A HN 0.396 nan 8.150 nan 0.000 0.446 33 V N 0.440 120.335 119.914 -0.033 0.000 2.223 33 V HA -0.167 3.953 4.120 0.000 0.000 0.244 33 V C -0.110 176.037 176.094 0.088 0.000 1.045 33 V CA 2.442 64.751 62.300 0.015 0.000 1.000 33 V CB -1.712 30.104 31.823 -0.011 0.000 0.635 33 V HN 0.382 nan 8.190 nan 0.000 0.445 34 P HA -0.058 nan 4.420 nan 0.000 0.222 34 P C 1.560 178.995 177.300 0.225 0.000 1.147 34 P CA 1.570 64.779 63.100 0.183 0.000 0.790 34 P CB -0.130 31.622 31.700 0.086 0.000 0.780 35 A N 0.055 122.923 122.820 0.081 0.000 1.865 35 A HA -0.182 4.138 4.320 0.000 0.000 0.217 35 A C 2.293 179.941 177.584 0.107 0.000 1.191 35 A CA 2.464 54.524 52.037 0.038 0.000 0.623 35 A CB -1.815 17.120 19.000 -0.109 0.000 0.826 35 A HN 0.203 nan 8.150 nan 0.000 0.444 36 V N -2.949 117.015 119.914 0.084 0.000 2.488 36 V HA -0.150 3.970 4.120 0.000 0.000 0.246 36 V C 2.212 178.359 176.094 0.088 0.000 1.046 36 V CA 1.393 63.726 62.300 0.055 0.000 1.053 36 V CB -1.148 30.690 31.823 0.025 0.000 0.679 36 V HN 0.784 nan 8.190 nan 0.000 0.458 37 W N 0.925 122.253 121.300 0.046 0.000 2.317 37 W HA -0.309 4.351 4.660 0.000 0.000 0.318 37 W C 2.280 178.867 176.519 0.114 0.000 1.227 37 W CA 2.387 59.778 57.345 0.076 0.000 1.269 37 W CB -0.822 28.697 29.460 0.098 0.000 1.155 37 W HN 0.397 nan 8.180 nan 0.000 0.484 38 F N 2.107 121.927 119.950 -0.217 0.000 2.102 38 F HA -0.192 4.335 4.527 0.000 0.000 0.298 38 F C 2.939 178.577 175.800 -0.271 0.000 1.105 38 F CA 2.756 60.582 58.000 -0.289 0.000 1.239 38 F CB -1.077 37.917 39.000 -0.011 0.000 0.991 38 F HN -0.148 nan 8.300 nan 0.000 0.474 39 S N 0.603 116.196 115.700 -0.178 0.000 2.365 39 S HA -0.236 4.234 4.470 0.000 0.000 0.225 39 S C 2.176 176.527 174.600 -0.415 0.000 1.039 39 S CA 1.858 59.893 58.200 -0.274 0.000 1.033 39 S CB -0.646 62.483 63.200 -0.118 0.000 0.887 39 S HN 0.461 nan 8.310 nan 0.000 0.447 40 I N 1.260 121.581 120.570 -0.414 0.000 2.118 40 I HA -0.235 3.935 4.170 0.000 0.000 0.241 40 I C 2.599 178.295 176.117 -0.700 0.000 1.070 40 I CA 1.653 62.626 61.300 -0.544 0.000 1.327 40 I CB -0.446 37.275 38.000 -0.466 0.000 1.034 40 I HN 0.424 nan 8.210 nan 0.000 0.405 41 E N 0.588 120.362 120.200 -0.709 0.000 2.065 41 E HA -0.273 4.077 4.350 0.000 0.000 0.201 41 E C 2.311 178.687 176.600 -0.373 0.000 1.016 41 E CA 1.538 57.651 56.400 -0.479 0.000 0.818 41 E CB -0.286 29.107 29.700 -0.512 0.000 0.749 41 E HN 0.476 nan 8.360 nan 0.000 0.453 42 L N 0.641 121.535 121.223 -0.548 0.000 2.081 42 L HA -0.253 4.087 4.340 0.000 0.000 0.212 42 L C 2.505 179.137 176.870 -0.396 0.000 1.080 42 L CA 1.005 55.579 54.840 -0.444 0.000 0.754 42 L CB -0.594 41.168 42.059 -0.496 0.000 0.893 42 L HN 0.213 nan 8.230 nan 0.000 0.433 43 I N -0.865 119.436 120.570 -0.448 0.000 2.099 43 I HA -0.339 3.831 4.170 0.000 0.000 0.239 43 I C 2.454 178.376 176.117 -0.325 0.000 1.066 43 I CA 1.566 62.599 61.300 -0.446 0.000 1.324 43 I CB -0.465 37.244 38.000 -0.485 0.000 1.037 43 I HN 0.028 nan 8.210 nan 0.000 0.401 44 F N 1.266 121.068 119.950 -0.247 0.000 2.091 44 F HA -0.200 4.327 4.527 0.000 0.000 0.299 44 F C 2.542 178.073 175.800 -0.448 0.000 1.103 44 F CA 1.378 59.237 58.000 -0.236 0.000 1.228 44 F CB -1.792 37.056 39.000 -0.254 0.000 0.984 44 F HN 0.068 nan 8.300 nan 0.000 0.477 45 G N 0.237 108.675 108.800 -0.602 0.000 2.587 45 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 45 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 45 G C 1.736 176.397 174.900 -0.399 0.000 1.240 45 G CA 1.148 45.570 45.100 -1.130 0.000 0.794 45 G HN 0.331 nan 8.290 nan 0.000 0.580 46 L N -0.103 120.937 121.223 -0.305 0.000 1.997 46 L HA -0.101 4.239 4.340 0.000 0.000 0.216 46 L C 2.745 179.505 176.870 -0.183 0.000 1.074 46 L CA 1.975 56.653 54.840 -0.269 0.000 0.763 46 L CB -0.705 41.106 42.059 -0.413 0.000 0.890 46 L HN 0.307 nan 8.230 nan 0.000 0.434 47 F N -0.944 118.942 119.950 -0.107 0.000 2.102 47 F HA -0.216 4.311 4.527 0.000 0.000 0.298 47 F C 2.459 178.240 175.800 -0.032 0.000 1.105 47 F CA 0.829 58.793 58.000 -0.059 0.000 1.239 47 F CB -0.528 38.452 39.000 -0.034 0.000 0.991 47 F HN 0.235 nan 8.300 nan 0.000 0.474 48 A N -0.205 122.707 122.820 0.153 0.000 1.972 48 A HA -0.208 4.113 4.320 0.000 0.000 0.219 48 A C 1.964 179.668 177.584 0.200 0.000 1.169 48 A CA 1.400 53.515 52.037 0.130 0.000 0.635 48 A CB -0.902 18.134 19.000 0.060 0.000 0.810 48 A HN 0.387 nan 8.150 nan 0.000 0.446 49 L N -0.470 120.862 121.223 0.181 0.000 2.217 49 L HA -0.029 4.311 4.340 0.000 0.000 0.211 49 L C 2.165 179.033 176.870 -0.003 0.000 1.107 49 L CA 2.105 56.992 54.840 0.078 0.000 0.783 49 L CB -0.359 41.619 42.059 -0.135 0.000 0.919 49 L HN 0.404 nan 8.230 nan 0.000 0.442 50 K N -0.569 119.857 120.400 0.043 0.000 2.103 50 K HA -0.113 4.207 4.320 0.000 0.000 0.204 50 K C 1.392 178.024 176.600 0.053 0.000 1.052 50 K CA 1.322 57.638 56.287 0.047 0.000 0.945 50 K CB -0.006 32.564 32.500 0.117 0.000 0.722 50 K HN 0.341 nan 8.250 nan 0.000 0.443 51 N N 0.205 118.953 118.700 0.080 0.000 2.609 51 N HA 0.022 4.762 4.740 0.000 0.000 0.190 51 N C 0.102 175.649 175.510 0.061 0.000 1.157 51 N CA 0.828 53.915 53.050 0.062 0.000 0.918 51 N CB 0.612 39.137 38.487 0.064 0.000 0.978 51 N HN 0.424 nan 8.380 nan 0.000 0.448 52 G N -0.242 108.593 108.800 0.059 0.000 2.757 52 G HA2 -0.191 3.769 3.960 0.000 0.000 0.638 52 G HA3 -0.191 3.769 3.960 0.000 0.000 0.638 52 G C -2.006 172.963 174.900 0.115 0.000 1.344 52 G CA -0.654 44.478 45.100 0.053 0.000 0.855 52 G HN 0.002 nan 8.290 nan 0.000 0.537 53 P HA 0.032 nan 4.420 nan 0.000 0.220 53 P C 1.558 178.975 177.300 0.196 0.000 1.148 53 P CA 1.652 64.853 63.100 0.169 0.000 0.803 53 P CB 0.113 31.872 31.700 0.099 0.000 0.782 54 E N -0.204 120.075 120.200 0.131 0.000 2.031 54 E HA -0.127 4.223 4.350 0.000 0.000 0.193 54 E C 2.192 178.866 176.600 0.124 0.000 0.994 54 E CA 1.622 58.086 56.400 0.106 0.000 0.800 54 E CB -1.184 28.557 29.700 0.068 0.000 0.752 54 E HN 0.084 nan 8.360 nan 0.000 0.447 55 A N 0.961 123.862 122.820 0.135 0.000 1.877 55 A HA -0.200 4.120 4.320 0.000 0.000 0.216 55 A C 2.098 179.811 177.584 0.215 0.000 1.186 55 A CA 1.409 53.528 52.037 0.137 0.000 0.620 55 A CB -1.218 17.852 19.000 0.117 0.000 0.822 55 A HN 0.614 nan 8.150 nan 0.000 0.443 56 W N 0.879 122.235 121.300 0.094 0.000 2.321 56 W HA -0.259 4.401 4.660 0.000 0.000 0.306 56 W C 2.196 178.835 176.519 0.200 0.000 1.217 56 W CA 2.188 59.628 57.345 0.159 0.000 1.257 56 W CB -0.257 29.269 29.460 0.109 0.000 1.145 56 W HN 0.438 nan 8.180 nan 0.000 0.509 57 A N 1.167 124.061 122.820 0.124 0.000 1.877 57 A HA -0.105 4.215 4.320 0.000 0.000 0.216 57 A C 2.288 179.840 177.584 -0.053 0.000 1.186 57 A CA 2.333 54.365 52.037 -0.008 0.000 0.620 57 A CB -1.708 17.333 19.000 0.068 0.000 0.822 57 A HN 0.371 nan 8.150 nan 0.000 0.443 58 G N -1.362 107.449 108.800 0.019 0.000 2.450 58 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 58 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 58 G C 1.475 176.394 174.900 0.032 0.000 1.130 58 G CA 1.125 46.238 45.100 0.021 0.000 0.760 58 G HN 0.572 nan 8.290 nan 0.000 0.557 59 F N 1.078 120.937 119.950 -0.152 0.000 2.084 59 F HA -0.079 4.449 4.527 0.000 0.000 0.296 59 F C 2.609 178.289 175.800 -0.200 0.000 1.111 59 F CA 1.393 59.277 58.000 -0.194 0.000 1.224 59 F CB -0.080 38.744 39.000 -0.294 0.000 0.991 59 F HN -0.005 nan 8.300 nan 0.000 0.471 60 V N 0.545 120.074 119.914 -0.641 0.000 2.490 60 V HA -0.310 3.810 4.120 0.000 0.000 0.250 60 V C 1.846 177.731 176.094 -0.348 0.000 1.061 60 V CA 2.220 64.133 62.300 -0.645 0.000 1.064 60 V CB -0.839 30.680 31.823 -0.507 0.000 0.670 60 V HN 0.385 nan 8.190 nan 0.000 0.461 61 D N -0.420 119.859 120.400 -0.202 0.000 2.097 61 D HA -0.211 4.429 4.640 0.000 0.000 0.195 61 D C 1.908 178.160 176.300 -0.081 0.000 0.989 61 D CA 1.301 55.238 54.000 -0.105 0.000 0.827 61 D CB -0.183 40.591 40.800 -0.043 0.000 0.966 61 D HN 0.395 nan 8.370 nan 0.000 0.456 62 F N 0.795 120.627 119.950 -0.198 0.000 2.069 62 F HA -0.143 4.384 4.527 0.000 0.000 0.298 62 F C 1.858 177.562 175.800 -0.159 0.000 1.113 62 F CA 1.301 59.213 58.000 -0.146 0.000 1.214 62 F CB -0.230 38.702 39.000 -0.114 0.000 0.978 62 F HN -0.037 nan 8.300 nan 0.000 0.474 63 L N -0.168 120.924 121.223 -0.218 0.000 2.447 63 L HA -0.211 4.129 4.340 0.000 0.000 0.225 63 L C 1.738 178.469 176.870 -0.232 0.000 1.148 63 L CA 1.112 55.792 54.840 -0.266 0.000 0.808 63 L CB -0.573 41.266 42.059 -0.367 0.000 0.928 63 L HN 0.375 nan 8.230 nan 0.000 0.448 64 Q N -1.321 118.347 119.800 -0.221 0.000 2.247 64 Q HA 0.079 4.419 4.340 0.000 0.000 0.211 64 Q C 0.457 176.363 176.000 -0.158 0.000 0.861 64 Q CA -0.348 55.358 55.803 -0.161 0.000 0.949 64 Q CB 0.401 29.062 28.738 -0.128 0.000 1.115 64 Q HN 0.289 nan 8.270 nan 0.000 0.507 65 N N 2.077 120.645 118.700 -0.220 0.000 2.440 65 N HA -0.017 4.723 4.740 0.000 0.000 0.265 65 N C -1.966 173.441 175.510 -0.172 0.000 1.239 65 N CA -1.162 51.770 53.050 -0.197 0.000 0.909 65 N CB 1.152 39.483 38.487 -0.259 0.000 1.066 65 N HN -0.098 nan 8.380 nan 0.000 0.474 66 P HA -0.222 nan 4.420 nan 0.000 0.219 66 P C 1.432 178.673 177.300 -0.099 0.000 1.158 66 P CA 1.134 64.179 63.100 -0.091 0.000 0.895 66 P CB 0.280 31.938 31.700 -0.070 0.000 0.792 67 V N -0.397 119.449 119.914 -0.113 0.000 2.295 67 V HA -0.235 3.885 4.120 0.000 0.000 0.246 67 V C 2.415 178.427 176.094 -0.137 0.000 1.049 67 V CA 1.647 63.878 62.300 -0.115 0.000 1.024 67 V CB -1.241 30.516 31.823 -0.111 0.000 0.648 67 V HN 0.010 nan 8.190 nan 0.000 0.447 68 I N 0.303 120.755 120.570 -0.197 0.000 2.151 68 I HA -0.224 3.946 4.170 0.000 0.000 0.243 68 I C 2.496 178.567 176.117 -0.077 0.000 1.080 68 I CA 1.564 62.746 61.300 -0.195 0.000 1.339 68 I CB -1.490 36.220 38.000 -0.483 0.000 1.039 68 I HN 0.177 nan 8.210 nan 0.000 0.409 69 V N 1.094 120.951 119.914 -0.094 0.000 2.255 69 V HA -0.284 3.836 4.120 0.000 0.000 0.247 69 V C 2.548 178.627 176.094 -0.026 0.000 1.051 69 V CA 1.857 64.130 62.300 -0.045 0.000 1.018 69 V CB -0.536 31.253 31.823 -0.057 0.000 0.641 69 V HN 0.266 nan 8.190 nan 0.000 0.445 70 I N -0.367 120.174 120.570 -0.049 0.000 2.151 70 I HA -0.304 3.866 4.170 0.000 0.000 0.243 70 I C 2.305 178.394 176.117 -0.047 0.000 1.080 70 I CA 1.985 63.258 61.300 -0.046 0.000 1.339 70 I CB -0.307 37.658 38.000 -0.058 0.000 1.039 70 I HN 0.244 nan 8.210 nan 0.000 0.409 71 I N 0.457 120.983 120.570 -0.072 0.000 2.163 71 I HA -0.347 3.823 4.170 0.000 0.000 0.243 71 I C 2.073 178.194 176.117 0.007 0.000 1.085 71 I CA 1.884 63.121 61.300 -0.106 0.000 1.347 71 I CB -0.616 37.235 38.000 -0.249 0.000 1.044 71 I HN 0.308 nan 8.210 nan 0.000 0.408 72 N N 0.525 119.287 118.700 0.104 0.000 2.223 72 N HA -0.126 4.614 4.740 0.000 0.000 0.185 72 N C 1.982 177.539 175.510 0.078 0.000 1.016 72 N CA 0.743 53.898 53.050 0.174 0.000 0.863 72 N CB 0.012 38.616 38.487 0.194 0.000 0.983 72 N HN 0.290 nan 8.380 nan 0.000 0.429 73 L N 1.003 122.247 121.223 0.034 0.000 1.989 73 L HA -0.187 4.153 4.340 0.000 0.000 0.211 73 L C 2.181 179.055 176.870 0.006 0.000 1.071 73 L CA 1.236 56.084 54.840 0.013 0.000 0.749 73 L CB -0.474 41.584 42.059 -0.000 0.000 0.890 73 L HN 0.224 nan 8.230 nan 0.000 0.431 74 I N -0.514 120.054 120.570 -0.004 0.000 2.163 74 I HA -0.315 3.855 4.170 0.000 0.000 0.243 74 I C 2.504 178.621 176.117 -0.001 0.000 1.085 74 I CA 1.693 62.985 61.300 -0.014 0.000 1.347 74 I CB -0.596 37.379 38.000 -0.042 0.000 1.044 74 I HN 0.296 nan 8.210 nan 0.000 0.408 75 T N 1.341 115.911 114.554 0.027 0.000 2.665 75 T HA -0.233 4.118 4.350 0.000 0.000 0.268 75 T C 1.857 176.546 174.700 -0.018 0.000 1.035 75 T CA 1.651 63.783 62.100 0.052 0.000 1.151 75 T CB -0.448 68.531 68.868 0.184 0.000 0.862 75 T HN 0.219 nan 8.240 nan 0.000 0.438 76 L N 1.386 122.592 121.223 -0.027 0.000 2.046 76 L HA 0.074 4.414 4.340 0.000 0.000 0.208 76 L C 2.604 179.463 176.870 -0.019 0.000 1.077 76 L CA 1.887 56.698 54.840 -0.048 0.000 0.747 76 L CB -1.121 40.921 42.059 -0.028 0.000 0.896 76 L HN 0.225 nan 8.230 nan 0.000 0.432 77 A N -0.190 122.629 122.820 -0.003 0.000 1.865 77 A HA -0.178 4.143 4.320 0.000 0.000 0.217 77 A C 2.492 180.083 177.584 0.012 0.000 1.191 77 A CA 2.267 54.310 52.037 0.009 0.000 0.623 77 A CB -1.405 17.601 19.000 0.009 0.000 0.826 77 A HN 0.602 nan 8.150 nan 0.000 0.444 78 A N -0.276 122.547 122.820 0.004 0.000 1.908 78 A HA 0.091 4.411 4.320 0.000 0.000 0.218 78 A C 2.529 180.120 177.584 0.012 0.000 1.181 78 A CA 2.434 54.474 52.037 0.005 0.000 0.627 78 A CB -1.114 17.881 19.000 -0.008 0.000 0.818 78 A HN 1.172 nan 8.150 nan 0.000 0.445 79 A N -0.274 122.537 122.820 -0.015 0.000 1.883 79 A HA -0.084 4.236 4.320 0.000 0.000 0.217 79 A C 2.200 179.792 177.584 0.013 0.000 1.186 79 A CA 1.583 53.607 52.037 -0.021 0.000 0.624 79 A CB -0.648 18.296 19.000 -0.093 0.000 0.822 79 A HN 0.487 nan 8.150 nan 0.000 0.444 80 L N -1.186 120.050 121.223 0.022 0.000 2.017 80 L HA -0.191 4.149 4.340 0.000 0.000 0.208 80 L C 2.588 179.499 176.870 0.069 0.000 1.073 80 L CA 1.322 56.200 54.840 0.063 0.000 0.745 80 L CB -0.613 41.496 42.059 0.083 0.000 0.894 80 L HN 0.483 nan 8.230 nan 0.000 0.432 81 L N -0.169 121.091 121.223 0.061 0.000 1.990 81 L HA -0.307 4.033 4.340 0.000 0.000 0.213 81 L C 2.628 179.535 176.870 0.062 0.000 1.072 81 L CA 2.206 57.083 54.840 0.063 0.000 0.755 81 L CB -0.821 41.272 42.059 0.057 0.000 0.889 81 L HN 0.292 nan 8.230 nan 0.000 0.432 82 H N -0.864 118.181 119.070 -0.041 0.000 2.289 82 H HA -0.190 4.366 4.556 0.000 0.000 0.294 82 H C 2.019 177.272 175.328 -0.125 0.000 1.095 82 H CA 2.677 58.682 56.048 -0.071 0.000 1.256 82 H CB -0.679 28.999 29.762 -0.141 0.000 1.359 82 H HN 0.436 nan 8.280 nan 0.000 0.487 83 T N 0.387 114.697 114.554 -0.408 0.000 2.708 83 T HA -0.196 4.154 4.350 0.000 0.000 0.266 83 T C 1.933 176.252 174.700 -0.635 0.000 1.037 83 T CA 1.888 63.527 62.100 -0.767 0.000 1.146 83 T CB -0.273 68.268 68.868 -0.545 0.000 0.865 83 T HN 0.398 nan 8.240 nan 0.000 0.435 84 K N 1.751 122.109 120.400 -0.069 0.000 2.032 84 K HA -0.145 4.175 4.320 0.000 0.000 0.209 84 K C 2.351 179.041 176.600 0.150 0.000 1.048 84 K CA 2.398 58.842 56.287 0.262 0.000 0.927 84 K CB -1.053 31.619 32.500 0.287 0.000 0.712 84 K HN 0.486 nan 8.250 nan 0.000 0.441 85 T N -2.342 112.244 114.554 0.052 0.000 2.770 85 T HA -0.166 4.185 4.350 0.000 0.000 0.263 85 T C 1.834 176.567 174.700 0.056 0.000 1.039 85 T CA 0.897 63.039 62.100 0.070 0.000 1.142 85 T CB -1.049 67.867 68.868 0.080 0.000 0.868 85 T HN 0.467 nan 8.240 nan 0.000 0.435 86 W N 1.248 122.385 121.300 -0.272 0.000 2.325 86 W HA -0.137 4.523 4.660 0.000 0.000 0.299 86 W C 1.700 178.149 176.519 -0.116 0.000 1.215 86 W CA 0.981 58.143 57.345 -0.305 0.000 1.244 86 W CB -0.524 28.509 29.460 -0.712 0.000 1.140 86 W HN 0.340 nan 8.180 nan 0.000 0.523 87 F N 0.464 120.416 119.950 0.004 0.000 2.407 87 F HA -0.145 4.382 4.527 0.000 0.000 0.299 87 F C 2.217 178.000 175.800 -0.028 0.000 1.097 87 F CA 0.834 58.794 58.000 -0.067 0.000 1.422 87 F CB -0.213 38.684 39.000 -0.172 0.000 1.067 87 F HN -0.098 nan 8.300 nan 0.000 0.539 88 E N 0.273 120.582 120.200 0.182 0.000 2.230 88 E HA -0.082 4.268 4.350 0.000 0.000 0.192 88 E C 2.109 178.726 176.600 0.028 0.000 0.987 88 E CA 0.636 57.104 56.400 0.114 0.000 0.841 88 E CB 0.128 29.896 29.700 0.114 0.000 0.783 88 E HN 0.467 nan 8.360 nan 0.000 0.481 89 L N 0.082 121.272 121.223 -0.055 0.000 2.221 89 L HA 0.127 4.467 4.340 0.000 0.000 0.202 89 L C 2.574 179.319 176.870 -0.208 0.000 1.074 89 L CA 0.482 55.242 54.840 -0.132 0.000 0.795 89 L CB -0.381 41.568 42.059 -0.183 0.000 0.960 89 L HN 0.074 nan 8.230 nan 0.000 0.458 90 A N 1.457 124.085 122.820 -0.319 0.000 1.892 90 A HA -0.158 4.163 4.320 0.000 0.000 0.218 90 A C 0.081 177.593 177.584 -0.120 0.000 1.188 90 A CA 1.994 53.864 52.037 -0.279 0.000 0.631 90 A CB -1.951 16.895 19.000 -0.257 0.000 0.822 90 A HN 0.303 nan 8.150 nan 0.000 0.447 91 P HA -0.196 nan 4.420 nan 0.000 0.216 91 P C 0.767 178.048 177.300 -0.033 0.000 1.150 91 P CA 1.449 64.528 63.100 -0.034 0.000 0.843 91 P CB -0.235 31.458 31.700 -0.011 0.000 0.787 92 K N -0.425 119.952 120.400 -0.038 0.000 2.574 92 K HA 0.071 4.391 4.320 0.000 0.000 0.193 92 K C 1.904 178.485 176.600 -0.033 0.000 1.035 92 K CA 0.688 56.959 56.287 -0.027 0.000 0.982 92 K CB -0.254 32.235 32.500 -0.018 0.000 0.795 92 K HN 0.102 nan 8.250 nan 0.000 0.491 93 A N 1.218 124.010 122.820 -0.047 0.000 2.072 93 A HA 0.173 4.493 4.320 0.000 0.000 0.216 93 A C 1.062 178.632 177.584 -0.023 0.000 1.156 93 A CA 0.384 52.397 52.037 -0.039 0.000 0.701 93 A CB 0.123 19.091 19.000 -0.054 0.000 0.816 93 A HN 0.231 nan 8.150 nan 0.000 0.458 94 A N 0.458 123.265 122.820 -0.021 0.000 2.309 94 A HA 0.517 4.837 4.320 0.000 0.000 0.298 94 A C -0.023 177.555 177.584 -0.009 0.000 1.165 94 A CA -0.559 51.470 52.037 -0.013 0.000 0.821 94 A CB 0.150 19.142 19.000 -0.013 0.000 1.102 94 A HN 0.346 nan 8.150 nan 0.000 0.500 95 N N 3.166 121.862 118.700 -0.007 0.000 2.800 95 N HA 0.352 5.092 4.740 0.000 0.000 0.240 95 N C -1.559 173.949 175.510 -0.004 0.000 1.096 95 N CA -0.097 52.950 53.050 -0.005 0.000 0.877 95 N CB 0.341 38.826 38.487 -0.004 0.000 1.138 95 N HN 0.597 nan 8.380 nan 0.000 0.509 96 I N 3.933 124.501 120.570 -0.004 0.000 2.378 96 I HA 0.346 4.516 4.170 0.000 0.000 0.291 96 I C -0.195 175.921 176.117 -0.003 0.000 0.992 96 I CA -0.780 60.518 61.300 -0.004 0.000 1.154 96 I CB 1.653 39.650 38.000 -0.005 0.000 1.315 96 I HN 0.284 nan 8.210 nan 0.000 0.448 97 I N 7.956 128.525 120.570 -0.003 0.000 2.307 97 I HA 0.272 4.442 4.170 0.000 0.000 0.289 97 I C -0.076 176.040 176.117 -0.002 0.000 1.021 97 I CA -0.549 60.749 61.300 -0.002 0.000 1.224 97 I CB 1.114 39.113 38.000 -0.002 0.000 1.376 97 I HN 0.101 nan 8.210 nan 0.000 0.470 98 V N 7.810 127.723 119.914 -0.002 0.000 2.394 98 V HA 0.381 4.501 4.120 0.000 0.000 0.282 98 V C 0.873 176.965 176.094 -0.002 0.000 1.031 98 V CA -0.622 61.677 62.300 -0.003 0.000 0.881 98 V CB 1.211 33.032 31.823 -0.003 0.000 0.982 98 V HN 0.792 nan 8.190 nan 0.000 0.451 99 K N 2.955 123.354 120.400 -0.002 0.000 1.902 99 K HA -0.298 4.022 4.320 0.000 0.000 0.144 99 K C 0.086 176.685 176.600 -0.002 0.000 0.912 99 K CA 2.389 58.675 56.287 -0.002 0.000 0.315 99 K CB -0.667 31.832 32.500 -0.002 0.000 0.723 99 K HN 0.856 nan 8.250 nan 0.000 0.785 100 D N 1.602 122.001 120.400 -0.002 0.000 2.538 100 D HA 0.215 4.855 4.640 0.000 0.000 0.231 100 D C -0.850 175.449 176.300 -0.001 0.000 1.229 100 D CA 0.129 54.128 54.000 -0.001 0.000 0.828 100 D CB 0.558 41.357 40.800 -0.001 0.000 1.035 100 D HN 0.189 nan 8.370 nan 0.000 0.495 101 E N 0.311 120.510 120.200 -0.001 0.000 2.367 101 E HA 0.277 4.627 4.350 0.000 0.000 0.273 101 E C -0.597 176.003 176.600 -0.001 0.000 0.903 101 E CA -1.004 55.395 56.400 -0.001 0.000 0.764 101 E CB 2.222 31.921 29.700 -0.001 0.000 1.252 101 E HN -0.173 nan 8.360 nan 0.000 0.446 102 K N 2.712 123.111 120.400 -0.001 0.000 2.349 102 K HA 0.151 4.471 4.320 0.000 0.000 0.289 102 K C -0.045 176.554 176.600 -0.001 0.000 1.064 102 K CA -0.054 56.233 56.287 -0.001 0.000 0.947 102 K CB 0.558 33.057 32.500 -0.001 0.000 1.007 102 K HN 0.530 nan 8.250 nan 0.000 0.478 103 M N 3.062 122.661 119.600 -0.001 0.000 2.252 103 M HA 0.035 4.515 4.480 0.000 0.000 0.333 103 M C 0.534 176.835 176.300 0.000 0.000 1.111 103 M CA 0.358 55.657 55.300 -0.001 0.000 1.140 103 M CB 0.550 33.149 32.600 -0.002 0.000 1.538 103 M HN 0.743 nan 8.290 nan 0.000 0.448 104 G N 3.413 112.215 108.800 0.002 0.000 2.621 104 G HA2 0.357 4.317 3.960 0.000 0.000 0.271 104 G HA3 0.357 4.317 3.960 0.000 0.000 0.271 104 G C -2.058 172.846 174.900 0.006 0.000 1.236 104 G CA -0.922 44.181 45.100 0.005 0.000 0.958 104 G HN 0.634 nan 8.290 nan 0.000 0.512 105 P HA 0.044 nan 4.420 nan 0.000 0.227 105 P C 1.194 178.506 177.300 0.020 0.000 1.161 105 P CA 0.581 63.690 63.100 0.016 0.000 0.788 105 P CB 0.461 32.176 31.700 0.025 0.000 0.822 106 E N 0.297 120.510 120.200 0.021 0.000 2.051 106 E HA -0.083 4.267 4.350 0.000 0.000 0.192 106 E C -0.459 176.151 176.600 0.016 0.000 0.991 106 E CA 1.530 57.945 56.400 0.025 0.000 0.799 106 E CB -1.930 27.781 29.700 0.019 0.000 0.748 106 E HN 0.345 nan 8.360 nan 0.000 0.449 107 P HA -0.117 nan 4.420 nan 0.000 0.215 107 P C 1.614 178.908 177.300 -0.011 0.000 1.153 107 P CA 1.113 64.212 63.100 -0.002 0.000 0.853 107 P CB -0.077 31.620 31.700 -0.005 0.000 0.788 108 I N -1.500 119.061 120.570 -0.016 0.000 2.233 108 I HA -0.188 3.982 4.170 0.000 0.000 0.243 108 I C 2.363 178.439 176.117 -0.067 0.000 1.093 108 I CA 1.140 62.416 61.300 -0.039 0.000 1.380 108 I CB -0.570 37.410 38.000 -0.033 0.000 1.067 108 I HN -0.150 nan 8.210 nan 0.000 0.413 109 I N 0.815 121.371 120.570 -0.022 0.000 2.145 109 I HA -0.350 3.821 4.170 0.000 0.000 0.244 109 I C 2.594 178.738 176.117 0.046 0.000 1.075 109 I CA 1.411 62.718 61.300 0.013 0.000 1.332 109 I CB -0.384 37.695 38.000 0.131 0.000 1.033 109 I HN 0.218 nan 8.210 nan 0.000 0.410 110 K N 0.577 121.010 120.400 0.056 0.000 2.026 110 K HA -0.096 4.224 4.320 0.000 0.000 0.208 110 K C 2.242 178.854 176.600 0.019 0.000 1.048 110 K CA 1.551 57.880 56.287 0.069 0.000 0.929 110 K CB -0.710 31.808 32.500 0.030 0.000 0.713 110 K HN 0.261 nan 8.250 nan 0.000 0.439 111 S N 1.853 117.529 115.700 -0.040 0.000 2.370 111 S HA -0.086 4.384 4.470 0.000 0.000 0.226 111 S C 2.133 176.647 174.600 -0.143 0.000 1.033 111 S CA 1.093 59.253 58.200 -0.067 0.000 1.011 111 S CB -0.334 62.828 63.200 -0.064 0.000 0.852 111 S HN 0.196 nan 8.310 nan 0.000 0.457 112 L N -0.973 120.071 121.223 -0.299 0.000 2.093 112 L HA -0.076 4.264 4.340 0.000 0.000 0.208 112 L C 2.346 178.781 176.870 -0.726 0.000 1.085 112 L CA 1.217 55.684 54.840 -0.622 0.000 0.755 112 L CB -0.485 40.916 42.059 -1.096 0.000 0.904 112 L HN 0.380 nan 8.230 nan 0.000 0.435 113 W N -0.010 120.986 121.300 -0.507 0.000 2.381 113 W HA -0.110 4.550 4.660 0.000 0.000 0.301 113 W C 2.739 179.193 176.519 -0.108 0.000 1.205 113 W CA 0.956 58.159 57.345 -0.236 0.000 1.285 113 W CB -0.190 29.192 29.460 -0.129 0.000 1.133 113 W HN 0.084 nan 8.180 nan 0.000 0.521 114 A N 0.027 122.921 122.820 0.124 0.000 1.873 114 A HA -0.245 4.075 4.320 0.000 0.000 0.218 114 A C 1.968 179.576 177.584 0.040 0.000 1.193 114 A CA 2.430 54.508 52.037 0.069 0.000 0.629 114 A CB -1.285 17.728 19.000 0.022 0.000 0.826 114 A HN 0.086 nan 8.150 nan 0.000 0.447 115 V N -0.147 119.760 119.914 -0.013 0.000 2.287 115 V HA -0.273 3.847 4.120 0.000 0.000 0.248 115 V C 2.768 178.873 176.094 0.020 0.000 1.053 115 V CA 2.575 64.866 62.300 -0.016 0.000 1.027 115 V CB -1.375 30.418 31.823 -0.050 0.000 0.646 115 V HN 0.655 nan 8.190 nan 0.000 0.447 116 T N -0.170 114.404 114.554 0.033 0.000 2.684 116 T HA -0.186 4.164 4.350 0.000 0.000 0.267 116 T C 1.946 176.729 174.700 0.139 0.000 1.036 116 T CA 1.728 63.888 62.100 0.100 0.000 1.148 116 T CB -0.329 68.618 68.868 0.132 0.000 0.863 116 T HN 0.272 nan 8.240 nan 0.000 0.436 117 V N 1.203 121.222 119.914 0.176 0.000 2.287 117 V HA -0.177 3.943 4.120 0.000 0.000 0.248 117 V C 2.688 178.828 176.094 0.078 0.000 1.053 117 V CA 1.409 63.794 62.300 0.140 0.000 1.027 117 V CB -0.755 31.148 31.823 0.133 0.000 0.646 117 V HN 0.311 nan 8.190 nan 0.000 0.447 118 V N 0.235 120.180 119.914 0.051 0.000 2.252 118 V HA -0.344 3.776 4.120 0.000 0.000 0.249 118 V C 2.694 178.798 176.094 0.016 0.000 1.056 118 V CA 2.386 64.695 62.300 0.015 0.000 1.022 118 V CB -1.235 30.587 31.823 -0.002 0.000 0.641 118 V HN 0.590 nan 8.190 nan 0.000 0.445 119 A N -0.387 122.451 122.820 0.030 0.000 1.858 119 A HA -0.252 4.068 4.320 0.000 0.000 0.216 119 A C 2.397 180.012 177.584 0.051 0.000 1.190 119 A CA 2.658 54.714 52.037 0.033 0.000 0.617 119 A CB -1.217 17.805 19.000 0.037 0.000 0.827 119 A HN 0.519 nan 8.150 nan 0.000 0.443 120 T N 0.447 115.043 114.554 0.071 0.000 2.685 120 T HA -0.194 4.156 4.350 0.000 0.000 0.268 120 T C 1.786 176.538 174.700 0.087 0.000 1.034 120 T CA 1.818 63.968 62.100 0.084 0.000 1.149 120 T CB -0.494 68.437 68.868 0.104 0.000 0.860 120 T HN 0.428 nan 8.240 nan 0.000 0.449 121 I N 0.362 120.977 120.570 0.075 0.000 2.162 121 I HA -0.133 4.038 4.170 0.000 0.000 0.238 121 I C 2.529 178.704 176.117 0.097 0.000 1.076 121 I CA 0.766 62.116 61.300 0.082 0.000 1.353 121 I CB -0.562 37.465 38.000 0.044 0.000 1.063 121 I HN 0.038 nan 8.210 nan 0.000 0.408 122 V N 1.351 121.284 119.914 0.031 0.000 2.313 122 V HA -0.351 3.769 4.120 0.000 0.000 0.253 122 V C 2.291 178.443 176.094 0.096 0.000 1.070 122 V CA 2.205 64.506 62.300 0.002 0.000 1.057 122 V CB -0.525 31.270 31.823 -0.045 0.000 0.653 122 V HN 0.342 nan 8.190 nan 0.000 0.450 123 I N -1.018 119.608 120.570 0.093 0.000 2.163 123 I HA -0.227 3.943 4.170 0.000 0.000 0.240 123 I C 2.304 178.508 176.117 0.145 0.000 1.081 123 I CA 1.507 62.871 61.300 0.107 0.000 1.353 123 I CB -0.314 37.737 38.000 0.085 0.000 1.054 123 I HN 0.239 nan 8.210 nan 0.000 0.407 124 L N -0.223 121.094 121.223 0.157 0.000 2.187 124 L HA -0.255 4.085 4.340 0.000 0.000 0.213 124 L C 2.495 179.518 176.870 0.256 0.000 1.100 124 L CA 1.348 56.294 54.840 0.177 0.000 0.765 124 L CB -0.523 41.641 42.059 0.174 0.000 0.904 124 L HN 0.231 nan 8.230 nan 0.000 0.437 125 F N 0.142 120.168 119.950 0.127 0.000 2.039 125 F HA -0.219 4.308 4.527 0.000 0.000 0.294 125 F C 2.310 178.181 175.800 0.117 0.000 1.130 125 F CA 1.856 59.946 58.000 0.149 0.000 1.189 125 F CB -0.315 38.680 39.000 -0.009 0.000 0.983 125 F HN -0.280 nan 8.300 nan 0.000 0.471 126 V N 0.829 120.893 119.914 0.251 0.000 2.287 126 V HA -0.338 3.782 4.120 0.000 0.000 0.248 126 V C 2.710 178.871 176.094 0.112 0.000 1.053 126 V CA 1.931 64.290 62.300 0.098 0.000 1.027 126 V CB -1.733 30.137 31.823 0.077 0.000 0.646 126 V HN 0.535 nan 8.190 nan 0.000 0.447 127 A N -0.420 122.460 122.820 0.101 0.000 1.877 127 A HA -0.115 4.205 4.320 0.000 0.000 0.216 127 A C 2.206 179.797 177.584 0.012 0.000 1.186 127 A CA 1.913 53.995 52.037 0.076 0.000 0.620 127 A CB -0.414 18.634 19.000 0.081 0.000 0.822 127 A HN 0.502 nan 8.150 nan 0.000 0.443 128 L N -3.300 117.889 121.223 -0.056 0.000 2.221 128 L HA 0.023 4.363 4.340 0.000 0.000 0.202 128 L C 2.337 178.935 176.870 -0.453 0.000 1.074 128 L CA 0.940 55.609 54.840 -0.285 0.000 0.795 128 L CB -0.343 41.462 42.059 -0.423 0.000 0.960 128 L HN 0.455 nan 8.230 nan 0.000 0.458 129 Y N -2.258 117.947 120.300 -0.159 0.000 2.509 129 Y HA 0.041 4.591 4.550 0.000 0.000 0.270 129 Y C 1.497 177.342 175.900 -0.093 0.000 1.103 129 Y CA -0.357 57.603 58.100 -0.233 0.000 1.278 129 Y CB 0.198 38.364 38.460 -0.490 0.000 1.087 129 Y HN 0.100 nan 8.280 nan 0.000 0.542 130 W N 0.000 121.167 121.300 -0.221 0.000 2.388 130 W HA 0.000 4.660 4.660 0.000 0.000 0.303 130 W CA 0.000 57.278 57.345 -0.112 0.000 1.226 130 W CB 0.000 29.435 29.460 -0.042 0.000 1.126 130 W HN 0.000 nan 8.180 nan 0.000 0.535