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 1nyw_1_B DATA FIRST_RESID 3 DATA SEQUENCE ENFFGKTLAA RPVEAIPGML EFDIPVHGDN RGWFKENFQK EKMLPLGFPE DATA SEQUENCE SFFAEGKLQN NVSFSRKNVL RGLHAEPWDK YISVADGGKV LGTWVDLREG DATA SEQUENCE ETFGNTYQTV IDASKSIFVP RGVANGFQVL SDFVAYSYLV NDYWALELKP DATA SEQUENCE KYAFVNYADP SLDIKWENLE EAEVSEADEN HPFLKDVKPL RKEDL 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.622 176.600 0.036 0.000 1.382 3 E CA 0.000 56.407 56.400 0.011 0.000 0.976 3 E CB 0.000 29.706 29.700 0.011 0.000 0.812 4 N N 0.781 119.505 118.700 0.039 0.000 2.444 4 N HA 0.346 4.982 4.740 -0.174 0.000 0.262 4 N C -1.050 174.490 175.510 0.050 0.000 0.974 4 N CA -0.647 52.431 53.050 0.046 0.000 0.933 4 N CB 0.886 39.387 38.487 0.024 0.000 1.137 4 N HN 0.227 nan 8.380 nan 0.000 0.498 5 F N 3.643 123.479 119.950 -0.191 0.000 2.455 5 F HA 0.507 4.931 4.527 -0.172 0.000 0.278 5 F C -0.437 175.090 175.800 -0.456 0.000 0.887 5 F CA -0.162 57.597 58.000 -0.401 0.000 1.104 5 F CB 0.122 38.731 39.000 -0.652 0.000 0.949 5 F HN 0.283 nan 8.300 nan 0.000 0.750 6 F N 1.081 121.003 119.950 -0.047 0.000 2.375 6 F HA 0.463 4.885 4.527 -0.175 0.000 0.333 6 F C 1.436 177.158 175.800 -0.131 0.000 1.104 6 F CA 0.299 58.213 58.000 -0.143 0.000 1.149 6 F CB 1.039 40.060 39.000 0.035 0.000 1.190 6 F HN 0.253 nan 8.300 nan 0.000 0.533 7 G N 1.741 110.570 108.800 0.048 0.000 2.198 7 G HA2 -0.299 3.557 3.960 -0.174 0.000 0.260 7 G HA3 -0.299 3.557 3.960 -0.174 0.000 0.260 7 G C -0.025 174.867 174.900 -0.013 0.000 1.025 7 G CA -0.413 44.704 45.100 0.029 0.000 0.769 7 G HN 0.566 nan 8.290 nan 0.000 0.507 8 K N 0.548 120.900 120.400 -0.079 0.000 2.295 8 K HA 0.387 4.603 4.320 -0.174 0.000 0.270 8 K C 0.733 177.310 176.600 -0.039 0.000 1.011 8 K CA 0.157 56.407 56.287 -0.062 0.000 0.953 8 K CB 0.507 32.948 32.500 -0.098 0.000 0.956 8 K HN 0.137 nan 8.250 nan 0.000 0.477 9 T N 2.383 116.930 114.554 -0.012 0.000 2.910 9 T HA 0.105 4.351 4.350 -0.174 0.000 0.293 9 T C -0.168 174.537 174.700 0.008 0.000 1.015 9 T CA -0.633 61.469 62.100 0.004 0.000 1.094 9 T CB 0.510 69.383 68.868 0.010 0.000 0.968 9 T HN 0.281 nan 8.240 nan 0.000 0.521 10 L N 3.507 124.743 121.223 0.021 0.000 2.477 10 L HA 0.506 4.742 4.340 -0.174 0.000 0.272 10 L C -0.077 176.831 176.870 0.063 0.000 1.157 10 L CA 0.450 55.318 54.840 0.046 0.000 0.889 10 L CB -0.847 41.235 42.059 0.038 0.000 1.158 10 L HN 0.793 nan 8.230 nan 0.000 0.473 11 A N 4.335 127.210 122.820 0.092 0.000 2.594 11 A HA 0.947 5.163 4.320 -0.174 0.000 0.295 11 A C -1.388 176.203 177.584 0.012 0.000 1.071 11 A CA -0.155 51.909 52.037 0.044 0.000 0.685 11 A CB 1.395 20.397 19.000 0.003 0.000 1.285 11 A HN 1.181 nan 8.150 nan 0.000 0.405 12 A N 0.988 123.731 122.820 -0.128 0.000 2.414 12 A HA 0.880 5.096 4.320 -0.174 0.000 0.306 12 A C -0.540 176.859 177.584 -0.308 0.000 1.054 12 A CA -0.632 51.142 52.037 -0.439 0.000 0.724 12 A CB 1.297 19.891 19.000 -0.677 0.000 1.267 12 A HN 0.792 nan 8.150 nan 0.000 0.418 13 R N 2.082 122.375 120.500 -0.344 0.000 2.575 13 R HA 0.532 4.767 4.340 -0.174 0.000 0.293 13 R C -2.883 173.258 176.300 -0.265 0.000 0.983 13 R CA -1.765 54.194 56.100 -0.235 0.000 0.887 13 R CB 2.499 32.697 30.300 -0.170 0.000 1.184 13 R HN 0.541 nan 8.270 nan 0.000 0.445 14 P HA 0.057 nan 4.420 nan 0.000 0.274 14 P C -0.464 176.680 177.300 -0.261 0.000 1.231 14 P CA -0.321 62.650 63.100 -0.216 0.000 0.790 14 P CB 0.921 32.527 31.700 -0.158 0.000 0.951 15 V N 3.439 123.162 119.914 -0.318 0.000 2.348 15 V HA 0.051 4.067 4.120 -0.174 0.000 0.270 15 V C 1.867 177.796 176.094 -0.274 0.000 1.037 15 V CA -0.024 62.012 62.300 -0.441 0.000 0.872 15 V CB 0.612 32.037 31.823 -0.663 0.000 1.002 15 V HN 0.668 nan 8.190 nan 0.000 0.464 16 E N 4.781 124.855 120.200 -0.211 0.000 2.110 16 E HA -0.205 4.041 4.350 -0.174 0.000 0.193 16 E C 2.040 178.583 176.600 -0.095 0.000 0.988 16 E CA 1.767 58.092 56.400 -0.125 0.000 0.804 16 E CB 0.249 29.895 29.700 -0.091 0.000 0.745 16 E HN 0.807 nan 8.360 nan 0.000 0.458 17 A N 0.611 123.374 122.820 -0.096 0.000 2.067 17 A HA 0.014 4.230 4.320 -0.174 0.000 0.219 17 A C 1.424 178.983 177.584 -0.041 0.000 1.158 17 A CA 0.515 52.524 52.037 -0.047 0.000 0.661 17 A CB -0.032 18.961 19.000 -0.012 0.000 0.801 17 A HN 0.220 nan 8.150 nan 0.000 0.452 18 I N 0.714 121.239 120.570 -0.075 0.000 2.537 18 I HA 0.233 4.298 4.170 -0.174 0.000 0.276 18 I C -2.804 173.270 176.117 -0.071 0.000 1.063 18 I CA -2.232 59.034 61.300 -0.057 0.000 1.144 18 I CB 1.802 39.772 38.000 -0.051 0.000 1.252 18 I HN -0.075 nan 8.210 nan 0.000 0.480 19 P HA 0.031 nan 4.420 nan 0.000 0.264 19 P C 1.055 178.344 177.300 -0.018 0.000 1.183 19 P CA 0.958 64.038 63.100 -0.034 0.000 0.763 19 P CB 0.660 32.351 31.700 -0.015 0.000 0.807 20 G N 2.110 110.904 108.800 -0.010 0.000 2.284 20 G HA2 -0.322 3.533 3.960 -0.174 0.000 0.247 20 G HA3 -0.322 3.533 3.960 -0.174 0.000 0.247 20 G C 0.255 175.219 174.900 0.107 0.000 1.012 20 G CA 0.186 45.318 45.100 0.054 0.000 0.618 20 G HN 0.616 nan 8.290 nan 0.000 0.521 21 M N 1.213 120.805 119.600 -0.013 0.000 2.238 21 M HA 0.650 5.026 4.480 -0.174 0.000 0.347 21 M C -0.327 175.919 176.300 -0.090 0.000 1.173 21 M CA 0.226 55.483 55.300 -0.070 0.000 1.147 21 M CB 0.360 32.819 32.600 -0.234 0.000 1.547 21 M HN 0.199 nan 8.290 nan 0.000 0.455 22 L N 3.909 125.108 121.223 -0.039 0.000 2.431 22 L HA 0.495 4.730 4.340 -0.174 0.000 0.266 22 L C -0.891 175.868 176.870 -0.185 0.000 0.978 22 L CA -0.662 54.072 54.840 -0.178 0.000 0.822 22 L CB 2.228 44.154 42.059 -0.221 0.000 1.310 22 L HN 0.676 nan 8.230 nan 0.000 0.409 23 E N 2.252 122.270 120.200 -0.302 0.000 2.151 23 E HA 0.511 4.757 4.350 -0.174 0.000 0.275 23 E C -1.694 174.746 176.600 -0.267 0.000 0.936 23 E CA -0.557 55.744 56.400 -0.165 0.000 0.777 23 E CB 1.123 30.762 29.700 -0.102 0.000 1.108 23 E HN 0.313 nan 8.360 nan 0.000 0.401 24 F N 2.521 122.499 119.950 0.047 0.000 2.469 24 F HA 0.276 4.701 4.527 -0.170 0.000 0.332 24 F C 0.073 175.879 175.800 0.010 0.000 1.103 24 F CA -0.915 57.119 58.000 0.057 0.000 0.979 24 F CB 1.396 40.481 39.000 0.141 0.000 1.137 24 F HN 0.322 nan 8.300 nan 0.000 0.463 25 D N 4.065 124.556 120.400 0.151 0.000 2.295 25 D HA 0.261 4.797 4.640 -0.174 0.000 0.248 25 D C -0.116 176.214 176.300 0.051 0.000 1.154 25 D CA 0.086 54.120 54.000 0.057 0.000 0.857 25 D CB 1.198 42.004 40.800 0.010 0.000 1.117 25 D HN 0.128 nan 8.370 nan 0.000 0.468 26 I N 3.929 124.478 120.570 -0.035 0.000 2.336 26 I HA 0.229 4.295 4.170 -0.174 0.000 0.292 26 I C -2.242 173.752 176.117 -0.204 0.000 0.991 26 I CA -2.658 58.590 61.300 -0.087 0.000 1.227 26 I CB 1.233 39.168 38.000 -0.108 0.000 1.366 26 I HN -0.089 nan 8.210 nan 0.000 0.466 27 P HA 0.126 nan 4.420 nan 0.000 0.271 27 P C -0.606 176.399 177.300 -0.491 0.000 1.233 27 P CA 0.066 62.992 63.100 -0.289 0.000 0.764 27 P CB 0.589 32.192 31.700 -0.163 0.000 0.825 28 V N 5.180 124.758 119.914 -0.559 0.000 2.448 28 V HA 0.284 4.299 4.120 -0.174 0.000 0.295 28 V C -0.196 175.746 176.094 -0.253 0.000 1.025 28 V CA -0.568 61.418 62.300 -0.522 0.000 0.859 28 V CB 1.179 32.448 31.823 -0.923 0.000 0.988 28 V HN 0.538 nan 8.190 nan 0.000 0.431 29 H N 2.285 121.518 119.070 0.273 0.000 2.504 29 H HA 0.653 5.104 4.556 -0.176 0.000 0.322 29 H C 0.517 176.014 175.328 0.282 0.000 1.055 29 H CA -0.066 56.128 56.048 0.245 0.000 1.231 29 H CB 1.621 31.501 29.762 0.196 0.000 1.417 29 H HN 0.857 nan 8.280 nan 0.000 0.472 30 G N 2.082 110.921 108.800 0.066 0.000 2.412 30 G HA2 0.476 4.332 3.960 -0.174 0.000 0.318 30 G HA3 0.476 4.332 3.960 -0.174 0.000 0.318 30 G C -0.793 174.082 174.900 -0.042 0.000 1.146 30 G CA -0.397 44.645 45.100 -0.096 0.000 0.882 30 G HN 0.757 nan 8.290 nan 0.000 0.501 31 D N -1.667 118.757 120.400 0.041 0.000 2.921 31 D HA 0.085 4.620 4.640 -0.174 0.000 0.329 31 D C 1.065 177.387 176.300 0.036 0.000 1.293 31 D CA -0.572 53.440 54.000 0.020 0.000 0.964 31 D CB -0.057 40.764 40.800 0.036 0.000 1.435 31 D HN 0.341 nan 8.370 nan 0.000 0.548 32 N N 0.129 118.845 118.700 0.027 0.000 2.443 32 N HA -0.166 4.470 4.740 -0.174 0.000 0.184 32 N C 0.989 176.523 175.510 0.040 0.000 1.037 32 N CA 0.867 53.934 53.050 0.029 0.000 0.896 32 N CB -0.110 38.388 38.487 0.017 0.000 0.959 32 N HN 0.381 nan 8.380 nan 0.000 0.442 33 R N -0.543 119.988 120.500 0.051 0.000 2.237 33 R HA 0.289 4.525 4.340 -0.174 0.000 0.195 33 R C 1.195 177.525 176.300 0.050 0.000 0.956 33 R CA 0.537 56.664 56.100 0.046 0.000 1.029 33 R CB 0.530 30.857 30.300 0.044 0.000 0.972 33 R HN 0.387 nan 8.270 nan 0.000 0.493 34 G N 0.476 109.335 108.800 0.100 0.000 2.061 34 G HA2 -0.067 3.789 3.960 -0.174 0.000 0.059 34 G HA3 -0.067 3.789 3.960 -0.174 0.000 0.059 34 G C -1.600 173.498 174.900 0.330 0.000 1.013 34 G CA -0.290 44.877 45.100 0.112 0.000 1.185 34 G HN 0.242 nan 8.290 nan 0.000 0.410 35 W N -1.368 120.096 121.300 0.274 0.000 2.988 35 W HA 0.789 5.344 4.660 -0.176 0.000 0.355 35 W C -2.273 174.457 176.519 0.351 0.000 1.233 35 W CA -1.508 56.047 57.345 0.351 0.000 1.176 35 W CB 1.178 30.952 29.460 0.523 0.000 1.477 35 W HN 0.752 nan 8.180 nan 0.000 0.582 36 F N 2.688 123.067 119.950 0.715 0.000 2.591 36 F HA 0.553 4.974 4.527 -0.177 0.000 0.309 36 F C -1.049 175.036 175.800 0.474 0.000 1.098 36 F CA -0.772 57.553 58.000 0.542 0.000 0.937 36 F CB 1.959 41.158 39.000 0.332 0.000 1.250 36 F HN 0.388 nan 8.300 nan 0.000 0.447 37 K N 3.070 123.464 120.400 -0.010 0.000 2.477 37 K HA 0.482 4.698 4.320 -0.174 0.000 0.255 37 K C -1.686 174.803 176.600 -0.184 0.000 0.952 37 K CA -1.005 55.283 56.287 0.001 0.000 0.826 37 K CB 2.196 34.628 32.500 -0.112 0.000 1.331 37 K HN 0.579 nan 8.250 nan 0.000 0.437 38 E N 1.790 122.034 120.200 0.075 0.000 1.893 38 E HA 0.005 4.251 4.350 -0.174 0.000 0.269 38 E C -0.108 176.484 176.600 -0.015 0.000 1.129 38 E CA -0.248 56.177 56.400 0.041 0.000 0.904 38 E CB 0.640 30.391 29.700 0.086 0.000 1.077 38 E HN 0.612 nan 8.360 nan 0.000 0.407 39 N N 2.580 121.279 118.700 -0.001 0.000 2.166 39 N HA -0.136 4.500 4.740 -0.174 0.000 0.186 39 N C -0.462 175.148 175.510 0.167 0.000 1.019 39 N CA 1.037 54.133 53.050 0.076 0.000 0.856 39 N CB 0.208 38.760 38.487 0.108 0.000 0.993 39 N HN 0.369 nan 8.380 nan 0.000 0.426 40 F N -0.057 119.839 119.950 -0.090 0.000 2.581 40 F HA 0.504 4.904 4.527 -0.213 0.000 0.311 40 F C -1.534 174.104 175.800 -0.270 0.000 1.113 40 F CA -0.796 57.015 58.000 -0.315 0.000 0.935 40 F CB 1.606 40.339 39.000 -0.445 0.000 1.232 40 F HN -0.161 nan 8.300 nan 0.000 0.445 41 Q N 6.557 125.531 119.800 -1.376 0.000 2.483 41 Q HA 0.143 4.379 4.340 -0.174 0.000 0.245 41 Q C 0.084 175.409 176.000 -1.126 0.000 0.902 41 Q CA -0.238 55.042 55.803 -0.872 0.000 0.767 41 Q CB 2.115 30.604 28.738 -0.415 0.000 1.341 41 Q HN 1.055 nan 8.270 nan 0.000 0.453 42 K N 2.389 122.173 120.400 -1.027 0.000 2.032 42 K HA -0.214 4.002 4.320 -0.174 0.000 0.209 42 K C 1.343 177.703 176.600 -0.401 0.000 1.048 42 K CA 2.081 57.955 56.287 -0.689 0.000 0.927 42 K CB 0.274 32.551 32.500 -0.372 0.000 0.712 42 K HN 0.583 nan 8.250 nan 0.000 0.441 43 E N 0.377 120.396 120.200 -0.302 0.000 2.106 43 E HA -0.177 4.069 4.350 -0.174 0.000 0.192 43 E C 1.529 178.031 176.600 -0.163 0.000 0.984 43 E CA 1.286 57.576 56.400 -0.184 0.000 0.806 43 E CB 0.212 29.827 29.700 -0.142 0.000 0.750 43 E HN 0.244 nan 8.360 nan 0.000 0.458 44 K N -0.633 119.640 120.400 -0.211 0.000 2.305 44 K HA 0.055 4.271 4.320 -0.174 0.000 0.199 44 K C 1.884 178.400 176.600 -0.139 0.000 1.047 44 K CA 0.754 56.950 56.287 -0.153 0.000 0.976 44 K CB 0.180 32.590 32.500 -0.150 0.000 0.765 44 K HN 0.223 nan 8.250 nan 0.000 0.474 45 M N 0.141 119.595 119.600 -0.244 0.000 2.534 45 M HA 0.057 4.432 4.480 -0.174 0.000 0.263 45 M C 1.732 178.057 176.300 0.041 0.000 1.152 45 M CA 0.508 55.713 55.300 -0.158 0.000 1.145 45 M CB 0.162 32.441 32.600 -0.536 0.000 1.333 45 M HN 0.053 nan 8.290 nan 0.000 0.477 46 L N 0.765 121.993 121.223 0.008 0.000 1.990 46 L HA -0.199 4.037 4.340 -0.174 0.000 0.213 46 L C -0.490 176.431 176.870 0.086 0.000 1.072 46 L CA 1.768 56.675 54.840 0.111 0.000 0.755 46 L CB -2.158 39.944 42.059 0.072 0.000 0.889 46 L HN 0.181 nan 8.230 nan 0.000 0.432 47 P HA -0.147 nan 4.420 nan 0.000 0.222 47 P C 1.648 178.977 177.300 0.048 0.000 1.147 47 P CA 1.292 64.412 63.100 0.033 0.000 0.790 47 P CB 0.020 31.726 31.700 0.010 0.000 0.780 48 L N -2.529 118.747 121.223 0.089 0.000 2.599 48 L HA 0.240 4.476 4.340 -0.174 0.000 0.230 48 L C 1.636 178.558 176.870 0.087 0.000 1.141 48 L CA 0.825 55.726 54.840 0.101 0.000 0.877 48 L CB -0.630 41.537 42.059 0.180 0.000 1.009 48 L HN 0.146 nan 8.230 nan 0.000 0.447 49 G N -0.634 108.230 108.800 0.107 0.000 2.255 49 G HA2 -0.277 3.579 3.960 -0.174 0.000 0.196 49 G HA3 -0.277 3.579 3.960 -0.174 0.000 0.196 49 G C 0.163 175.107 174.900 0.074 0.000 0.998 49 G CA -0.609 44.522 45.100 0.051 0.000 0.656 49 G HN 0.120 nan 8.290 nan 0.000 0.490 50 F N 4.914 124.927 119.950 0.105 0.000 2.590 50 F HA 0.437 4.849 4.527 -0.191 0.000 0.389 50 F C -1.207 174.532 175.800 -0.101 0.000 1.049 50 F CA -1.148 56.849 58.000 -0.004 0.000 1.199 50 F CB 0.661 39.669 39.000 0.014 0.000 1.058 50 F HN 0.016 nan 8.300 nan 0.000 0.556 51 P HA 0.016 nan 4.420 nan 0.000 0.271 51 P C -0.019 177.297 177.300 0.026 0.000 1.220 51 P CA 0.065 62.992 63.100 -0.288 0.000 0.768 51 P CB 0.983 32.423 31.700 -0.434 0.000 0.848 52 E N 1.582 121.865 120.200 0.138 0.000 2.153 52 E HA -0.155 4.091 4.350 -0.174 0.000 0.194 52 E C 1.833 178.593 176.600 0.268 0.000 0.988 52 E CA 1.636 58.191 56.400 0.258 0.000 0.811 52 E CB -0.050 29.746 29.700 0.160 0.000 0.746 52 E HN 0.567 nan 8.360 nan 0.000 0.466 53 S N 0.462 116.250 115.700 0.148 0.000 2.440 53 S HA -0.199 4.167 4.470 -0.174 0.000 0.238 53 S C 1.793 176.463 174.600 0.116 0.000 1.010 53 S CA 0.591 58.861 58.200 0.116 0.000 0.972 53 S CB -0.555 62.687 63.200 0.069 0.000 0.774 53 S HN 0.326 nan 8.310 nan 0.000 0.501 54 F N 1.789 121.709 119.950 -0.050 0.000 2.154 54 F HA -0.031 4.375 4.527 -0.203 0.000 0.301 54 F C 1.342 176.954 175.800 -0.313 0.000 1.087 54 F CA 1.355 59.239 58.000 -0.194 0.000 1.274 54 F CB -0.322 38.484 39.000 -0.324 0.000 1.009 54 F HN 0.235 nan 8.300 nan 0.000 0.485 55 F N -0.836 119.245 119.950 0.219 0.000 2.727 55 F HA 0.300 4.866 4.527 0.065 0.000 0.302 55 F C 2.124 177.951 175.800 0.045 0.000 1.097 55 F CA 0.355 58.426 58.000 0.118 0.000 1.330 55 F CB -0.759 38.364 39.000 0.205 0.000 1.084 55 F HN 0.002 nan 8.300 nan 0.000 0.578 56 A N 0.371 123.292 122.820 0.169 0.000 1.940 56 A HA -0.195 4.021 4.320 -0.174 0.000 0.219 56 A C 2.027 179.653 177.584 0.070 0.000 1.176 56 A CA 1.695 53.801 52.037 0.115 0.000 0.631 56 A CB -0.455 18.593 19.000 0.080 0.000 0.814 56 A HN 0.412 nan 8.150 nan 0.000 0.446 57 E N -1.648 118.565 120.200 0.022 0.000 2.478 57 E HA 0.224 4.470 4.350 -0.174 0.000 0.194 57 E C 1.076 177.697 176.600 0.035 0.000 1.045 57 E CA 0.297 56.705 56.400 0.012 0.000 0.868 57 E CB -0.088 29.591 29.700 -0.034 0.000 0.885 57 E HN 0.760 nan 8.360 nan 0.000 0.505 58 G N 2.425 111.263 108.800 0.063 0.000 2.160 58 G HA2 -0.305 3.551 3.960 -0.174 0.000 0.251 58 G HA3 -0.305 3.551 3.960 -0.174 0.000 0.251 58 G C -0.071 174.881 174.900 0.085 0.000 1.008 58 G CA 0.365 45.525 45.100 0.100 0.000 0.724 58 G HN 0.159 nan 8.290 nan 0.000 0.514 59 K N -0.722 119.661 120.400 -0.029 0.000 2.159 59 K HA 0.794 5.010 4.320 -0.174 0.000 0.266 59 K C -0.628 175.843 176.600 -0.215 0.000 0.975 59 K CA -0.905 55.286 56.287 -0.159 0.000 0.865 59 K CB 2.282 34.460 32.500 -0.536 0.000 1.087 59 K HN 0.197 nan 8.250 nan 0.000 0.446 60 L N 1.939 123.113 121.223 -0.081 0.000 2.526 60 L HA 0.290 4.526 4.340 -0.174 0.000 0.263 60 L C -1.767 175.150 176.870 0.080 0.000 0.943 60 L CA -0.113 54.711 54.840 -0.027 0.000 0.859 60 L CB 2.192 44.308 42.059 0.094 0.000 1.313 60 L HN 0.754 nan 8.230 nan 0.000 0.406 61 Q N 3.899 123.686 119.800 -0.021 0.000 2.315 61 Q HA 0.451 4.687 4.340 -0.174 0.000 0.273 61 Q C -1.855 174.105 176.000 -0.066 0.000 1.053 61 Q CA -0.627 55.177 55.803 0.001 0.000 0.817 61 Q CB 2.058 30.781 28.738 -0.024 0.000 1.326 61 Q HN 0.757 nan 8.270 nan 0.000 0.423 62 N N 3.460 122.118 118.700 -0.070 0.000 2.442 62 N HA 0.342 4.978 4.740 -0.174 0.000 0.274 62 N C -1.497 173.898 175.510 -0.192 0.000 1.002 62 N CA -0.244 52.732 53.050 -0.124 0.000 0.910 62 N CB 1.050 39.511 38.487 -0.043 0.000 1.244 62 N HN 0.656 nan 8.380 nan 0.000 0.492 63 N N 1.393 119.852 118.700 -0.400 0.000 2.417 63 N HA 0.504 5.139 4.740 -0.174 0.000 0.300 63 N C -1.369 174.002 175.510 -0.231 0.000 1.102 63 N CA -0.743 52.077 53.050 -0.383 0.000 0.886 63 N CB 2.483 40.560 38.487 -0.683 0.000 1.203 63 N HN 0.101 nan 8.380 nan 0.000 0.496 64 V N 1.115 121.015 119.914 -0.024 0.000 2.686 64 V HA 0.458 4.474 4.120 -0.174 0.000 0.306 64 V C -0.549 175.669 176.094 0.207 0.000 1.065 64 V CA -0.748 61.625 62.300 0.122 0.000 0.894 64 V CB 1.550 33.427 31.823 0.090 0.000 1.004 64 V HN 0.840 nan 8.190 nan 0.000 0.424 65 S N 3.903 119.803 115.700 0.333 0.000 2.532 65 S HA 0.843 5.209 4.470 -0.174 0.000 0.301 65 S C -1.126 173.691 174.600 0.362 0.000 1.083 65 S CA -0.600 57.789 58.200 0.316 0.000 1.025 65 S CB 2.137 65.532 63.200 0.325 0.000 1.056 65 S HN 0.579 nan 8.310 nan 0.000 0.494 66 F N 1.551 121.586 119.950 0.140 0.000 2.493 66 F HA 0.727 5.149 4.527 -0.175 0.000 0.329 66 F C -0.527 175.351 175.800 0.130 0.000 1.126 66 F CA -0.189 57.888 58.000 0.129 0.000 0.937 66 F CB 1.855 40.901 39.000 0.076 0.000 1.146 66 F HN 0.743 nan 8.300 nan 0.000 0.442 67 S N 5.072 120.563 115.700 -0.348 0.000 2.549 67 S HA 0.643 5.009 4.470 -0.174 0.000 0.280 67 S C -0.765 173.661 174.600 -0.289 0.000 1.109 67 S CA -1.001 57.087 58.200 -0.187 0.000 0.905 67 S CB 2.211 65.428 63.200 0.029 0.000 1.081 67 S HN 0.605 nan 8.310 nan 0.000 0.477 68 R N 0.871 121.280 120.500 -0.153 0.000 2.607 68 R HA 0.422 4.658 4.340 -0.174 0.000 0.261 68 R C -0.093 176.176 176.300 -0.052 0.000 1.051 68 R CA -0.975 55.080 56.100 -0.075 0.000 1.110 68 R CB 0.767 31.051 30.300 -0.027 0.000 1.158 68 R HN 0.519 nan 8.270 nan 0.000 0.543 69 K N 1.447 121.829 120.400 -0.030 0.000 2.524 69 K HA -0.199 4.017 4.320 -0.174 0.000 0.279 69 K C -0.115 176.452 176.600 -0.055 0.000 0.993 69 K CA 0.615 56.875 56.287 -0.045 0.000 1.030 69 K CB 0.184 32.659 32.500 -0.041 0.000 0.891 69 K HN 0.614 nan 8.250 nan 0.000 0.488 70 N N 0.147 118.808 118.700 -0.065 0.000 2.980 70 N HA -0.191 4.445 4.740 -0.174 0.000 0.219 70 N C -0.565 174.853 175.510 -0.154 0.000 0.883 70 N CA 0.873 53.867 53.050 -0.094 0.000 1.018 70 N CB -1.248 37.191 38.487 -0.080 0.000 1.041 70 N HN 0.281 nan 8.380 nan 0.000 0.592 71 V N 1.978 121.802 119.914 -0.150 0.000 2.617 71 V HA 0.076 4.092 4.120 -0.174 0.000 0.304 71 V C 0.804 176.688 176.094 -0.349 0.000 1.040 71 V CA 0.474 62.638 62.300 -0.227 0.000 1.149 71 V CB 0.880 32.597 31.823 -0.176 0.000 0.914 71 V HN 0.236 nan 8.190 nan 0.000 0.487 72 L N 7.143 128.061 121.223 -0.508 0.000 2.376 72 L HA 0.605 4.840 4.340 -0.174 0.000 0.275 72 L C -0.253 176.137 176.870 -0.800 0.000 0.987 72 L CA -0.512 53.883 54.840 -0.742 0.000 0.828 72 L CB 1.083 42.588 42.059 -0.923 0.000 1.249 72 L HN 0.592 nan 8.230 nan 0.000 0.409 73 R N 4.048 123.976 120.500 -0.953 0.000 2.494 73 R HA 0.870 5.106 4.340 -0.174 0.000 0.305 73 R C -0.428 175.440 176.300 -0.720 0.000 0.959 73 R CA -0.551 55.061 56.100 -0.813 0.000 0.864 73 R CB 1.978 31.679 30.300 -0.998 0.000 1.159 73 R HN 0.856 nan 8.270 nan 0.000 0.446 74 G N 1.463 109.922 108.800 -0.568 0.000 2.369 74 G HA2 0.087 3.943 3.960 -0.174 0.000 0.307 74 G HA3 0.087 3.943 3.960 -0.174 0.000 0.307 74 G C -2.221 172.690 174.900 0.018 0.000 1.327 74 G CA -1.038 43.760 45.100 -0.502 0.000 0.963 74 G HN 0.219 nan 8.290 nan 0.000 0.590 75 L N 1.522 122.868 121.223 0.204 0.000 2.305 75 L HA 0.556 4.792 4.340 -0.174 0.000 0.284 75 L C 0.056 177.085 176.870 0.265 0.000 1.013 75 L CA -0.736 54.151 54.840 0.078 0.000 0.819 75 L CB 0.555 42.677 42.059 0.106 0.000 1.227 75 L HN 0.678 nan 8.230 nan 0.000 0.417 76 H N 2.152 121.258 119.070 0.059 0.000 2.505 76 H HA 0.701 5.152 4.556 -0.174 0.000 0.338 76 H C -0.358 174.873 175.328 -0.161 0.000 1.057 76 H CA -0.958 55.083 56.048 -0.011 0.000 1.202 76 H CB 2.021 31.871 29.762 0.147 0.000 1.466 76 H HN 0.719 nan 8.280 nan 0.000 0.499 77 A N 3.830 126.534 122.820 -0.194 0.000 2.258 77 A HA 0.296 4.512 4.320 -0.174 0.000 0.316 77 A C -0.141 177.131 177.584 -0.520 0.000 1.279 77 A CA -0.665 51.214 52.037 -0.262 0.000 0.876 77 A CB 0.433 19.322 19.000 -0.186 0.000 1.170 77 A HN 0.783 nan 8.150 nan 0.000 0.520 78 E N 2.983 122.777 120.200 -0.678 0.000 2.227 78 E HA 0.380 4.626 4.350 -0.174 0.000 0.268 78 E C -2.196 173.736 176.600 -1.114 0.000 0.990 78 E CA -2.101 53.526 56.400 -1.288 0.000 0.856 78 E CB 1.605 30.368 29.700 -1.563 0.000 1.159 78 E HN 0.418 nan 8.360 nan 0.000 0.401 79 P HA 0.081 nan 4.420 nan 0.000 0.226 79 P C -1.628 175.506 177.300 -0.277 0.000 1.758 79 P CA 0.033 62.786 63.100 -0.578 0.000 0.896 79 P CB -0.737 30.773 31.700 -0.317 0.000 1.784 80 W N -1.578 119.671 121.300 -0.085 0.000 3.059 80 W HA 0.434 4.989 4.660 -0.175 0.000 0.329 80 W C -1.091 175.392 176.519 -0.059 0.000 1.246 80 W CA -0.895 56.405 57.345 -0.074 0.000 1.190 80 W CB -0.052 29.366 29.460 -0.070 0.000 1.423 80 W HN -0.314 nan 8.180 nan 0.000 0.571 81 D N 1.515 122.064 120.400 0.248 0.000 2.329 81 D HA 0.425 4.961 4.640 -0.174 0.000 0.246 81 D C -0.598 175.908 176.300 0.344 0.000 1.111 81 D CA -0.184 53.916 54.000 0.167 0.000 0.941 81 D CB 1.344 42.338 40.800 0.324 0.000 1.169 81 D HN 0.332 nan 8.370 nan 0.000 0.441 82 K N 0.515 120.990 120.400 0.125 0.000 2.498 82 K HA 0.288 4.504 4.320 -0.174 0.000 0.254 82 K C -1.449 175.248 176.600 0.163 0.000 0.933 82 K CA -0.862 55.588 56.287 0.271 0.000 0.806 82 K CB 2.413 35.037 32.500 0.206 0.000 1.301 82 K HN 0.374 nan 8.250 nan 0.000 0.432 83 Y N 3.440 123.847 120.300 0.178 0.000 2.338 83 Y HA 0.488 4.945 4.550 -0.155 0.000 0.328 83 Y C -1.270 174.703 175.900 0.122 0.000 0.965 83 Y CA -0.805 57.380 58.100 0.142 0.000 1.208 83 Y CB 0.696 39.189 38.460 0.056 0.000 1.132 83 Y HN 0.486 nan 8.280 nan 0.000 0.469 84 I N 4.938 125.310 120.570 -0.330 0.000 2.493 84 I HA 0.634 4.700 4.170 -0.174 0.000 0.298 84 I C -0.161 175.660 176.117 -0.494 0.000 0.998 84 I CA -0.558 60.531 61.300 -0.352 0.000 1.137 84 I CB 1.941 39.786 38.000 -0.259 0.000 1.310 84 I HN 0.611 nan 8.210 nan 0.000 0.445 85 S N 3.558 118.989 115.700 -0.448 0.000 2.643 85 S HA 0.631 4.996 4.470 -0.174 0.000 0.270 85 S C -1.566 172.885 174.600 -0.247 0.000 1.166 85 S CA -0.549 57.468 58.200 -0.306 0.000 0.815 85 S CB 1.755 64.825 63.200 -0.217 0.000 1.139 85 S HN 0.238 nan 8.310 nan 0.000 0.472 86 V N 2.603 122.459 119.914 -0.097 0.000 2.427 86 V HA 0.699 4.715 4.120 -0.174 0.000 0.286 86 V C 1.071 177.238 176.094 0.122 0.000 1.034 86 V CA 0.204 62.516 62.300 0.019 0.000 0.893 86 V CB 1.086 32.945 31.823 0.059 0.000 0.982 86 V HN 1.080 nan 8.190 nan 0.000 0.452 87 A N 3.177 126.107 122.820 0.183 0.000 2.220 87 A HA 0.224 4.440 4.320 -0.174 0.000 0.211 87 A C 0.755 178.550 177.584 0.352 0.000 1.176 87 A CA 0.481 52.669 52.037 0.251 0.000 0.834 87 A CB -0.132 18.968 19.000 0.166 0.000 0.868 87 A HN 0.868 nan 8.150 nan 0.000 0.488 88 D N -2.392 118.222 120.400 0.356 0.000 2.658 88 D HA 0.386 4.922 4.640 -0.174 0.000 0.243 88 D C 1.118 177.691 176.300 0.454 0.000 1.159 88 D CA 0.212 54.423 54.000 0.352 0.000 1.084 88 D CB -0.005 40.982 40.800 0.310 0.000 1.227 88 D HN -0.097 nan 8.370 nan 0.000 0.636 89 G N -1.367 107.629 108.800 0.327 0.000 3.124 89 G HA2 0.374 4.230 3.960 -0.174 0.000 0.212 89 G HA3 0.374 4.230 3.960 -0.174 0.000 0.212 89 G C 0.694 175.642 174.900 0.080 0.000 1.181 89 G CA 0.217 45.457 45.100 0.233 0.000 0.803 89 G HN 0.581 nan 8.290 nan 0.000 0.529 90 G N -0.522 108.339 108.800 0.103 0.000 2.532 90 G HA2 0.563 4.419 3.960 -0.174 0.000 0.291 90 G HA3 0.563 4.419 3.960 -0.174 0.000 0.291 90 G C -0.641 174.268 174.900 0.014 0.000 1.349 90 G CA -0.738 44.364 45.100 0.003 0.000 1.038 90 G HN 0.286 nan 8.290 nan 0.000 0.518 91 K N -1.436 118.958 120.400 -0.010 0.000 2.543 91 K HA 0.503 4.719 4.320 -0.174 0.000 0.255 91 K C -1.121 175.491 176.600 0.021 0.000 0.934 91 K CA -0.743 55.547 56.287 0.005 0.000 0.810 91 K CB 2.242 34.729 32.500 -0.021 0.000 1.315 91 K HN 0.632 nan 8.250 nan 0.000 0.433 92 V N 1.019 120.960 119.914 0.045 0.000 3.001 92 V HA 0.645 4.661 4.120 -0.174 0.000 0.314 92 V C -1.252 174.893 176.094 0.085 0.000 1.099 92 V CA -1.178 61.174 62.300 0.087 0.000 0.989 92 V CB 1.672 33.551 31.823 0.093 0.000 1.040 92 V HN 0.719 nan 8.190 nan 0.000 0.434 93 L N 3.646 124.933 121.223 0.106 0.000 2.261 93 L HA 0.817 5.052 4.340 -0.174 0.000 0.289 93 L C 0.598 177.477 176.870 0.015 0.000 1.059 93 L CA 0.439 55.306 54.840 0.045 0.000 0.816 93 L CB 0.243 42.329 42.059 0.046 0.000 1.191 93 L HN 1.081 nan 8.230 nan 0.000 0.431 94 G N 3.215 111.957 108.800 -0.098 0.000 2.372 94 G HA2 0.545 4.401 3.960 -0.174 0.000 0.283 94 G HA3 0.545 4.401 3.960 -0.174 0.000 0.283 94 G C -0.740 173.538 174.900 -1.037 0.000 1.177 94 G CA -0.220 44.614 45.100 -0.443 0.000 0.842 94 G HN 0.584 nan 8.290 nan 0.000 0.503 95 T N 2.252 115.976 114.554 -1.383 0.000 2.921 95 T HA 0.504 4.750 4.350 -0.174 0.000 0.297 95 T C -1.213 172.763 174.700 -1.208 0.000 1.013 95 T CA -0.365 61.100 62.100 -1.058 0.000 0.990 95 T CB 1.219 69.638 68.868 -0.749 0.000 1.023 95 T HN 0.524 nan 8.240 nan 0.000 0.447 96 W N 1.885 123.163 121.300 -0.037 0.000 2.915 96 W HA 0.659 5.217 4.660 -0.171 0.000 0.337 96 W C -1.260 175.239 176.519 -0.033 0.000 1.102 96 W CA -0.855 56.489 57.345 -0.002 0.000 1.224 96 W CB 1.880 31.365 29.460 0.041 0.000 1.416 96 W HN 0.296 nan 8.180 nan 0.000 0.503 97 V N 1.991 121.982 119.914 0.127 0.000 2.525 97 V HA 0.074 4.090 4.120 -0.174 0.000 0.299 97 V C -0.224 175.861 176.094 -0.015 0.000 1.034 97 V CA -0.670 61.636 62.300 0.010 0.000 0.863 97 V CB 1.802 33.584 31.823 -0.067 0.000 0.999 97 V HN 0.368 nan 8.190 nan 0.000 0.423 98 D N 3.924 124.298 120.400 -0.044 0.000 2.401 98 D HA 0.195 4.731 4.640 -0.174 0.000 0.254 98 D C 0.506 176.722 176.300 -0.140 0.000 1.192 98 D CA 0.287 54.259 54.000 -0.047 0.000 0.885 98 D CB 1.279 42.065 40.800 -0.022 0.000 1.147 98 D HN 0.508 nan 8.370 nan 0.000 0.478 99 L N 3.623 124.832 121.223 -0.022 0.000 2.769 99 L HA 0.229 4.465 4.340 -0.174 0.000 0.240 99 L C 0.994 178.078 176.870 0.357 0.000 1.163 99 L CA -0.227 54.684 54.840 0.117 0.000 0.962 99 L CB 0.158 42.265 42.059 0.080 0.000 1.258 99 L HN 0.063 nan 8.230 nan 0.000 0.513 100 R N 1.752 122.403 120.500 0.251 0.000 2.441 100 R HA 0.133 4.369 4.340 -0.174 0.000 0.284 100 R C 0.415 176.851 176.300 0.227 0.000 1.070 100 R CA -0.365 55.840 56.100 0.175 0.000 1.047 100 R CB 0.962 31.314 30.300 0.087 0.000 1.016 100 R HN 0.139 nan 8.270 nan 0.000 0.477 101 E N 1.780 122.022 120.200 0.071 0.000 2.414 101 E HA 0.250 4.496 4.350 -0.174 0.000 0.263 101 E C 0.031 176.647 176.600 0.027 0.000 1.000 101 E CA 0.176 56.559 56.400 -0.028 0.000 0.914 101 E CB 0.602 30.261 29.700 -0.069 0.000 0.948 101 E HN 0.753 nan 8.360 nan 0.000 0.444 102 G N 3.217 112.033 108.800 0.026 0.000 2.346 102 G HA2 -0.192 3.664 3.960 -0.174 0.000 0.294 102 G HA3 -0.192 3.664 3.960 -0.174 0.000 0.294 102 G C 0.178 175.122 174.900 0.074 0.000 1.294 102 G CA -0.116 45.009 45.100 0.042 0.000 0.962 102 G HN 0.645 nan 8.290 nan 0.000 0.508 103 E N -1.330 118.904 120.200 0.056 0.000 2.265 103 E HA -0.103 4.142 4.350 -0.174 0.000 0.196 103 E C 1.732 178.376 176.600 0.074 0.000 0.996 103 E CA 2.016 58.450 56.400 0.058 0.000 0.832 103 E CB -0.271 29.449 29.700 0.033 0.000 0.756 103 E HN 0.769 nan 8.360 nan 0.000 0.491 104 T N -1.899 112.706 114.554 0.084 0.000 3.105 104 T HA 0.111 4.357 4.350 -0.174 0.000 0.253 104 T C 0.177 174.934 174.700 0.095 0.000 1.047 104 T CA -0.742 61.399 62.100 0.068 0.000 0.944 104 T CB -0.518 68.372 68.868 0.035 0.000 1.016 104 T HN 0.188 nan 8.240 nan 0.000 0.544 105 F N 2.979 122.933 119.950 0.007 0.000 2.602 105 F HA 0.397 4.819 4.527 -0.175 0.000 0.385 105 F C 1.487 177.296 175.800 0.015 0.000 1.063 105 F CA 1.069 59.075 58.000 0.010 0.000 1.233 105 F CB -0.187 38.818 39.000 0.009 0.000 1.067 105 F HN 0.415 nan 8.300 nan 0.000 0.564 106 G N 3.210 111.590 108.800 -0.701 0.000 2.179 106 G HA2 -0.334 3.522 3.960 -0.174 0.000 0.260 106 G HA3 -0.334 3.522 3.960 -0.174 0.000 0.260 106 G C 0.204 174.985 174.900 -0.199 0.000 0.977 106 G CA 0.078 44.887 45.100 -0.485 0.000 0.641 106 G HN 0.736 nan 8.290 nan 0.000 0.533 107 N N 1.358 119.988 118.700 -0.116 0.000 2.479 107 N HA 0.511 5.147 4.740 -0.174 0.000 0.257 107 N C 0.688 176.187 175.510 -0.018 0.000 1.232 107 N CA 1.148 54.174 53.050 -0.041 0.000 0.920 107 N CB 1.011 39.492 38.487 -0.010 0.000 1.105 107 N HN 0.725 nan 8.380 nan 0.000 0.444 108 T N -1.967 112.601 114.554 0.023 0.000 2.901 108 T HA 0.653 4.898 4.350 -0.174 0.000 0.293 108 T C -1.358 173.459 174.700 0.196 0.000 1.084 108 T CA -0.722 61.420 62.100 0.071 0.000 1.008 108 T CB 1.671 70.530 68.868 -0.015 0.000 1.170 108 T HN 0.389 nan 8.240 nan 0.000 0.509 109 Y N -0.256 120.104 120.300 0.100 0.000 2.558 109 Y HA 0.543 4.989 4.550 -0.174 0.000 0.333 109 Y C -1.722 174.329 175.900 0.252 0.000 1.125 109 Y CA -0.747 57.448 58.100 0.158 0.000 1.039 109 Y CB 2.016 40.576 38.460 0.167 0.000 1.331 109 Y HN 0.961 nan 8.280 nan 0.000 0.456 110 Q N 2.631 122.104 119.800 -0.547 0.000 2.379 110 Q HA 0.684 4.920 4.340 -0.174 0.000 0.278 110 Q C -1.583 174.058 176.000 -0.598 0.000 1.068 110 Q CA -1.157 54.371 55.803 -0.458 0.000 0.816 110 Q CB 3.101 31.594 28.738 -0.409 0.000 1.387 110 Q HN 0.741 nan 8.270 nan 0.000 0.413 111 T N -0.080 114.349 114.554 -0.209 0.000 2.886 111 T HA 0.334 4.580 4.350 -0.174 0.000 0.330 111 T C -1.359 173.351 174.700 0.018 0.000 1.488 111 T CA -0.436 61.607 62.100 -0.096 0.000 1.054 111 T CB 1.478 70.342 68.868 -0.006 0.000 1.348 111 T HN 0.288 nan 8.240 nan 0.000 0.489 112 V N 4.985 124.905 119.914 0.010 0.000 2.572 112 V HA 0.408 4.424 4.120 -0.174 0.000 0.291 112 V C 0.159 176.296 176.094 0.071 0.000 1.039 112 V CA 0.013 62.333 62.300 0.033 0.000 1.055 112 V CB 0.537 32.368 31.823 0.012 0.000 0.969 112 V HN 0.632 nan 8.190 nan 0.000 0.482 113 I N 5.297 125.917 120.570 0.083 0.000 2.389 113 I HA 0.471 4.536 4.170 -0.174 0.000 0.288 113 I C -0.363 175.787 176.117 0.056 0.000 0.999 113 I CA -0.484 60.865 61.300 0.081 0.000 1.129 113 I CB 1.748 39.815 38.000 0.111 0.000 1.288 113 I HN 0.781 nan 8.210 nan 0.000 0.444 114 D N 4.949 125.380 120.400 0.052 0.000 2.712 114 D HA 0.449 4.985 4.640 -0.174 0.000 0.252 114 D C 0.891 177.225 176.300 0.056 0.000 1.123 114 D CA -0.605 53.442 54.000 0.078 0.000 1.109 114 D CB 0.744 41.613 40.800 0.115 0.000 1.313 114 D HN 0.355 nan 8.370 nan 0.000 0.629 115 A N -0.537 122.351 122.820 0.114 0.000 2.070 115 A HA -0.027 4.189 4.320 -0.174 0.000 0.220 115 A C 1.732 179.116 177.584 -0.334 0.000 1.159 115 A CA 1.843 53.830 52.037 -0.084 0.000 0.656 115 A CB -1.009 17.883 19.000 -0.180 0.000 0.800 115 A HN 0.584 nan 8.150 nan 0.000 0.453 116 S N -1.669 113.797 115.700 -0.389 0.000 2.634 116 S HA 0.278 4.643 4.470 -0.174 0.000 0.221 116 S C 0.271 174.752 174.600 -0.198 0.000 0.952 116 S CA -0.076 57.845 58.200 -0.465 0.000 0.930 116 S CB -0.171 62.634 63.200 -0.659 0.000 0.780 116 S HN 0.472 nan 8.310 nan 0.000 0.498 117 K N 0.482 120.822 120.400 -0.100 0.000 2.468 117 K HA 0.611 4.827 4.320 -0.174 0.000 0.252 117 K C -1.501 175.090 176.600 -0.015 0.000 0.932 117 K CA -0.353 55.925 56.287 -0.014 0.000 0.794 117 K CB 1.997 34.509 32.500 0.020 0.000 1.241 117 K HN 0.140 nan 8.250 nan 0.000 0.428 118 S N 2.975 118.697 115.700 0.037 0.000 2.569 118 S HA 0.609 4.975 4.470 -0.174 0.000 0.280 118 S C -1.196 173.433 174.600 0.049 0.000 1.111 118 S CA -0.830 57.312 58.200 -0.096 0.000 0.887 118 S CB 1.111 64.133 63.200 -0.298 0.000 1.095 118 S HN 0.428 nan 8.310 nan 0.000 0.476 119 I N 2.114 122.627 120.570 -0.094 0.000 2.509 119 I HA 0.424 4.489 4.170 -0.174 0.000 0.293 119 I C -1.061 175.119 176.117 0.105 0.000 1.020 119 I CA -0.560 60.747 61.300 0.012 0.000 1.088 119 I CB 1.473 39.370 38.000 -0.172 0.000 1.267 119 I HN 0.663 nan 8.210 nan 0.000 0.430 120 F N 6.710 126.759 119.950 0.165 0.000 2.411 120 F HA 0.476 4.902 4.527 -0.168 0.000 0.355 120 F C -0.380 175.392 175.800 -0.047 0.000 1.117 120 F CA -0.440 57.657 58.000 0.162 0.000 1.139 120 F CB 1.018 40.144 39.000 0.209 0.000 1.120 120 F HN 0.111 nan 8.300 nan 0.000 0.493 121 V N 8.729 128.212 119.914 -0.717 0.000 2.313 121 V HA 0.330 4.346 4.120 -0.174 0.000 0.278 121 V C -2.120 173.544 176.094 -0.717 0.000 1.017 121 V CA -1.959 60.008 62.300 -0.555 0.000 0.823 121 V CB 0.894 32.579 31.823 -0.229 0.000 1.010 121 V HN 0.632 nan 8.190 nan 0.000 0.443 122 P HA 0.181 nan 4.420 nan 0.000 0.269 122 P C -0.170 177.031 177.300 -0.165 0.000 1.215 122 P CA -0.380 62.563 63.100 -0.262 0.000 0.780 122 P CB 0.491 32.164 31.700 -0.045 0.000 0.898 123 R N 1.406 121.846 120.500 -0.100 0.000 2.583 123 R HA 0.309 4.544 4.340 -0.174 0.000 0.274 123 R C 1.532 177.766 176.300 -0.110 0.000 0.998 123 R CA 1.242 57.268 56.100 -0.123 0.000 1.081 123 R CB -0.891 29.360 30.300 -0.082 0.000 0.940 123 R HN 0.880 nan 8.270 nan 0.000 0.413 124 G N 0.847 109.556 108.800 -0.151 0.000 2.213 124 G HA2 -0.257 3.599 3.960 -0.174 0.000 0.236 124 G HA3 -0.257 3.599 3.960 -0.174 0.000 0.236 124 G C -0.041 174.824 174.900 -0.059 0.000 0.991 124 G CA -0.113 44.929 45.100 -0.097 0.000 0.629 124 G HN 0.440 nan 8.290 nan 0.000 0.517 125 V N 1.990 121.869 119.914 -0.059 0.000 2.383 125 V HA 0.715 4.731 4.120 -0.174 0.000 0.275 125 V C 0.942 177.052 176.094 0.027 0.000 1.036 125 V CA -0.241 62.058 62.300 -0.002 0.000 0.889 125 V CB 1.151 32.977 31.823 0.005 0.000 0.985 125 V HN 1.060 nan 8.190 nan 0.000 0.459 126 A N 4.626 127.468 122.820 0.037 0.000 2.440 126 A HA 0.498 4.714 4.320 -0.174 0.000 0.251 126 A C 0.081 177.734 177.584 0.115 0.000 1.089 126 A CA -0.100 51.962 52.037 0.040 0.000 0.779 126 A CB -0.020 18.989 19.000 0.016 0.000 1.022 126 A HN 0.902 nan 8.150 nan 0.000 0.492 127 N N 0.334 119.075 118.700 0.069 0.000 2.284 127 N HA 0.694 5.330 4.740 -0.174 0.000 0.300 127 N C -0.332 175.098 175.510 -0.133 0.000 1.047 127 N CA 0.398 53.470 53.050 0.037 0.000 0.821 127 N CB 1.879 40.476 38.487 0.185 0.000 1.337 127 N HN 0.918 nan 8.380 nan 0.000 0.482 128 G N 0.661 109.312 108.800 -0.248 0.000 2.649 128 G HA2 0.658 4.514 3.960 -0.174 0.000 0.290 128 G HA3 0.658 4.514 3.960 -0.174 0.000 0.290 128 G C -1.838 173.020 174.900 -0.071 0.000 1.426 128 G CA -0.748 44.231 45.100 -0.201 0.000 0.794 128 G HN 0.614 nan 8.290 nan 0.000 0.483 129 F N -1.973 117.866 119.950 -0.185 0.000 2.713 129 F HA 0.829 5.252 4.527 -0.173 0.000 0.311 129 F C -1.109 174.633 175.800 -0.096 0.000 1.141 129 F CA -1.235 56.708 58.000 -0.095 0.000 0.939 129 F CB 2.074 40.980 39.000 -0.156 0.000 1.325 129 F HN 0.645 nan 8.300 nan 0.000 0.453 130 Q N 2.047 121.967 119.800 0.200 0.000 2.337 130 Q HA 0.650 4.886 4.340 -0.174 0.000 0.270 130 Q C -1.758 174.333 176.000 0.153 0.000 1.043 130 Q CA -1.062 54.757 55.803 0.026 0.000 0.794 130 Q CB 2.543 31.308 28.738 0.045 0.000 1.281 130 Q HN 0.791 nan 8.270 nan 0.000 0.446 131 V N 6.377 126.349 119.914 0.097 0.000 2.470 131 V HA 0.021 4.037 4.120 -0.174 0.000 0.276 131 V C 1.040 177.144 176.094 0.017 0.000 1.040 131 V CA 0.378 62.729 62.300 0.085 0.000 1.008 131 V CB 0.538 32.390 31.823 0.047 0.000 0.990 131 V HN 0.886 nan 8.190 nan 0.000 0.477 132 L N 3.386 124.616 121.223 0.012 0.000 2.253 132 L HA 0.091 4.327 4.340 -0.174 0.000 0.205 132 L C 1.550 178.387 176.870 -0.055 0.000 1.078 132 L CA 0.408 55.239 54.840 -0.015 0.000 0.805 132 L CB -0.127 41.930 42.059 -0.004 0.000 0.963 132 L HN 0.787 nan 8.230 nan 0.000 0.459 133 S N -0.951 114.698 115.700 -0.085 0.000 2.655 133 S HA 0.097 4.463 4.470 -0.174 0.000 0.265 133 S C 0.598 175.072 174.600 -0.209 0.000 1.240 133 S CA -0.681 57.421 58.200 -0.163 0.000 0.986 133 S CB 0.908 63.986 63.200 -0.203 0.000 0.985 133 S HN 0.042 nan 8.310 nan 0.000 0.562 134 D N 0.241 120.431 120.400 -0.351 0.000 2.144 134 D HA 0.116 4.652 4.640 -0.174 0.000 0.199 134 D C 0.368 176.556 176.300 -0.188 0.000 0.984 134 D CA 1.466 55.291 54.000 -0.292 0.000 0.834 134 D CB -0.307 40.278 40.800 -0.358 0.000 0.955 134 D HN 0.621 nan 8.370 nan 0.000 0.465 135 F N -2.433 117.467 119.950 -0.084 0.000 2.711 135 F HA 0.642 5.065 4.527 -0.175 0.000 0.313 135 F C -0.897 174.798 175.800 -0.174 0.000 1.141 135 F CA -1.485 56.373 58.000 -0.237 0.000 0.941 135 F CB 1.589 40.381 39.000 -0.348 0.000 1.349 135 F HN -0.297 nan 8.300 nan 0.000 0.464 136 V N 0.640 120.513 119.914 -0.069 0.000 2.969 136 V HA 0.842 4.858 4.120 -0.174 0.000 0.304 136 V C -1.512 174.671 176.094 0.148 0.000 1.192 136 V CA -0.606 61.736 62.300 0.069 0.000 0.962 136 V CB 1.935 33.773 31.823 0.026 0.000 1.045 136 V HN 1.467 nan 8.190 nan 0.000 0.428 137 A N 5.345 128.365 122.820 0.334 0.000 2.258 137 A HA 0.723 4.938 4.320 -0.174 0.000 0.316 137 A C -1.377 176.373 177.584 0.277 0.000 1.279 137 A CA -0.326 51.952 52.037 0.401 0.000 0.876 137 A CB 0.405 19.640 19.000 0.392 0.000 1.170 137 A HN 1.223 nan 8.150 nan 0.000 0.520 138 Y N 2.926 123.285 120.300 0.099 0.000 2.356 138 Y HA 0.529 4.977 4.550 -0.171 0.000 0.334 138 Y C 0.211 176.202 175.900 0.150 0.000 0.958 138 Y CA -0.106 58.003 58.100 0.015 0.000 1.196 138 Y CB 1.262 39.599 38.460 -0.205 0.000 1.137 138 Y HN 0.571 nan 8.280 nan 0.000 0.485 139 S N 6.864 122.574 115.700 0.016 0.000 2.473 139 S HA 0.646 5.012 4.470 -0.174 0.000 0.307 139 S C -1.450 173.188 174.600 0.063 0.000 1.094 139 S CA -0.360 57.882 58.200 0.071 0.000 1.070 139 S CB 0.278 63.513 63.200 0.057 0.000 1.019 139 S HN 0.693 nan 8.310 nan 0.000 0.480 140 Y N 2.254 122.538 120.300 -0.027 0.000 2.588 140 Y HA 0.767 5.212 4.550 -0.175 0.000 0.343 140 Y C -1.702 174.252 175.900 0.090 0.000 1.065 140 Y CA -1.460 56.640 58.100 -0.000 0.000 1.038 140 Y CB 0.941 39.393 38.460 -0.013 0.000 1.297 140 Y HN 0.427 nan 8.280 nan 0.000 0.467 141 L N 4.188 125.560 121.223 0.249 0.000 2.329 141 L HA 0.816 5.052 4.340 -0.174 0.000 0.279 141 L C -0.475 176.614 176.870 0.366 0.000 1.014 141 L CA -1.311 53.644 54.840 0.191 0.000 0.814 141 L CB 1.857 43.998 42.059 0.137 0.000 1.257 141 L HN 0.748 nan 8.230 nan 0.000 0.424 142 V N -0.333 119.698 119.914 0.196 0.000 3.001 142 V HA 0.569 4.584 4.120 -0.174 0.000 0.314 142 V C -0.321 175.628 176.094 -0.241 0.000 1.099 142 V CA -0.742 61.620 62.300 0.104 0.000 0.989 142 V CB 2.043 33.798 31.823 -0.112 0.000 1.040 142 V HN 0.856 nan 8.190 nan 0.000 0.434 143 N N 0.014 118.439 118.700 -0.459 0.000 2.328 143 N HA 0.344 4.979 4.740 -0.174 0.000 0.247 143 N C -0.611 174.584 175.510 -0.526 0.000 1.165 143 N CA -0.114 52.517 53.050 -0.698 0.000 0.873 143 N CB 0.332 38.124 38.487 -1.159 0.000 1.125 143 N HN 0.826 nan 8.380 nan 0.000 0.513 144 D N -0.374 119.683 120.400 -0.571 0.000 2.599 144 D HA 0.307 4.843 4.640 -0.174 0.000 0.252 144 D C -1.377 174.454 176.300 -0.782 0.000 1.232 144 D CA -0.493 53.135 54.000 -0.620 0.000 0.819 144 D CB 1.292 42.000 40.800 -0.153 0.000 1.401 144 D HN -0.003 nan 8.370 nan 0.000 0.429 145 Y N 0.262 120.431 120.300 -0.217 0.000 2.323 145 Y HA 0.332 4.777 4.550 -0.175 0.000 0.331 145 Y C 0.174 175.980 175.900 -0.158 0.000 1.092 145 Y CA -1.074 56.918 58.100 -0.179 0.000 1.150 145 Y CB 1.007 39.431 38.460 -0.060 0.000 1.200 145 Y HN 0.316 nan 8.280 nan 0.000 0.472 146 W N 3.626 124.836 121.300 -0.150 0.000 2.190 146 W HA 0.550 5.104 4.660 -0.177 0.000 0.330 146 W C -0.909 175.681 176.519 0.118 0.000 1.299 146 W CA -0.328 56.996 57.345 -0.036 0.000 1.215 146 W CB 0.567 30.038 29.460 0.019 0.000 1.147 146 W HN 0.565 nan 8.180 nan 0.000 0.563 147 A N 5.671 128.054 122.820 -0.728 0.000 2.594 147 A HA 0.376 4.592 4.320 -0.174 0.000 0.295 147 A C -0.045 176.806 177.584 -1.222 0.000 1.071 147 A CA -0.735 50.794 52.037 -0.847 0.000 0.685 147 A CB 1.135 19.956 19.000 -0.299 0.000 1.285 147 A HN 0.805 nan 8.150 nan 0.000 0.405 148 L N 0.352 120.967 121.223 -1.014 0.000 2.043 148 L HA -0.166 4.070 4.340 -0.174 0.000 0.212 148 L C 1.887 178.575 176.870 -0.302 0.000 1.075 148 L CA 1.339 55.852 54.840 -0.545 0.000 0.752 148 L CB -0.112 41.815 42.059 -0.220 0.000 0.891 148 L HN 0.780 nan 8.230 nan 0.000 0.432 149 E N -0.381 119.680 120.200 -0.232 0.000 2.472 149 E HA -0.113 4.133 4.350 -0.174 0.000 0.200 149 E C 1.832 178.378 176.600 -0.090 0.000 1.046 149 E CA 0.572 56.898 56.400 -0.123 0.000 0.871 149 E CB -0.083 29.569 29.700 -0.080 0.000 0.806 149 E HN 0.297 nan 8.360 nan 0.000 0.533 150 L N 0.186 121.345 121.223 -0.107 0.000 2.558 150 L HA 0.076 4.312 4.340 -0.174 0.000 0.225 150 L C 1.931 178.801 176.870 0.001 0.000 1.128 150 L CA 0.638 55.496 54.840 0.031 0.000 0.868 150 L CB -0.551 41.628 42.059 0.200 0.000 1.006 150 L HN -0.053 nan 8.230 nan 0.000 0.454 151 K N 0.928 121.205 120.400 -0.204 0.000 2.103 151 K HA -0.117 4.099 4.320 -0.174 0.000 0.207 151 K C -0.701 175.744 176.600 -0.258 0.000 1.048 151 K CA 1.346 57.331 56.287 -0.503 0.000 0.930 151 K CB -0.897 31.407 32.500 -0.326 0.000 0.716 151 K HN 0.152 nan 8.250 nan 0.000 0.444 152 P HA -0.126 nan 4.420 nan 0.000 0.225 152 P C 0.015 177.324 177.300 0.015 0.000 1.148 152 P CA 1.223 64.317 63.100 -0.010 0.000 0.779 152 P CB 0.132 31.830 31.700 -0.004 0.000 0.780 153 K N -2.251 118.173 120.400 0.041 0.000 2.418 153 K HA 0.002 4.217 4.320 -0.174 0.000 0.195 153 K C 0.362 176.990 176.600 0.047 0.000 1.035 153 K CA 0.224 56.540 56.287 0.049 0.000 1.003 153 K CB -0.098 32.435 32.500 0.054 0.000 0.793 153 K HN 0.162 nan 8.250 nan 0.000 0.494 154 Y N 0.933 121.075 120.300 -0.263 0.000 2.314 154 Y HA 0.284 4.731 4.550 -0.172 0.000 0.334 154 Y C 0.643 176.231 175.900 -0.520 0.000 1.266 154 Y CA -1.884 55.911 58.100 -0.507 0.000 1.391 154 Y CB 0.308 38.271 38.460 -0.828 0.000 1.306 154 Y HN -0.082 nan 8.280 nan 0.000 0.558 155 A N 2.121 124.696 122.820 -0.407 0.000 2.340 155 A HA 0.828 5.044 4.320 -0.174 0.000 0.331 155 A C -1.533 175.710 177.584 -0.569 0.000 1.140 155 A CA -0.538 51.301 52.037 -0.330 0.000 0.801 155 A CB 0.515 19.452 19.000 -0.105 0.000 1.234 155 A HN 0.553 nan 8.150 nan 0.000 0.469 156 F N 0.415 120.339 119.950 -0.045 0.000 2.551 156 F HA 0.647 5.071 4.527 -0.172 0.000 0.316 156 F C -0.011 175.758 175.800 -0.052 0.000 1.089 156 F CA -0.792 57.090 58.000 -0.197 0.000 0.915 156 F CB 2.464 41.096 39.000 -0.613 0.000 1.186 156 F HN 0.461 nan 8.300 nan 0.000 0.456 157 V N 2.953 122.970 119.914 0.173 0.000 2.841 157 V HA 0.415 4.431 4.120 -0.174 0.000 0.310 157 V C -0.982 175.232 176.094 0.199 0.000 1.090 157 V CA -0.740 61.660 62.300 0.166 0.000 0.930 157 V CB 2.018 33.884 31.823 0.072 0.000 1.014 157 V HN 0.811 nan 8.190 nan 0.000 0.425 158 N N 3.706 122.493 118.700 0.146 0.000 2.497 158 N HA 0.048 4.684 4.740 -0.174 0.000 0.268 158 N C 0.832 176.324 175.510 -0.030 0.000 1.171 158 N CA 0.543 53.650 53.050 0.094 0.000 0.948 158 N CB 0.966 39.425 38.487 -0.048 0.000 1.069 158 N HN 0.857 nan 8.380 nan 0.000 0.460 159 Y N 2.674 122.982 120.300 0.014 0.000 2.333 159 Y HA 0.050 4.496 4.550 -0.174 0.000 0.290 159 Y C 1.581 177.547 175.900 0.108 0.000 1.144 159 Y CA 1.089 59.233 58.100 0.074 0.000 1.228 159 Y CB -0.168 38.180 38.460 -0.187 0.000 0.985 159 Y HN 0.480 nan 8.280 nan 0.000 0.542 160 A N 0.143 122.373 122.820 -0.984 0.000 2.307 160 A HA 0.047 4.263 4.320 -0.174 0.000 0.218 160 A C 0.202 177.459 177.584 -0.544 0.000 1.228 160 A CA 0.111 51.691 52.037 -0.761 0.000 0.857 160 A CB -0.546 17.894 19.000 -0.933 0.000 0.897 160 A HN 0.421 nan 8.150 nan 0.000 0.495 161 D N 0.840 120.836 120.400 -0.672 0.000 2.412 161 D HA 0.131 4.666 4.640 -0.174 0.000 0.257 161 D C -1.732 174.342 176.300 -0.376 0.000 1.217 161 D CA -1.698 51.764 54.000 -0.896 0.000 0.897 161 D CB 1.077 41.378 40.800 -0.832 0.000 1.132 161 D HN 0.068 nan 8.370 nan 0.000 0.493 162 P HA -0.079 nan 4.420 nan 0.000 0.230 162 P C 0.984 178.247 177.300 -0.061 0.000 1.158 162 P CA 0.688 63.736 63.100 -0.086 0.000 0.769 162 P CB 0.108 31.803 31.700 -0.008 0.000 0.807 163 S N -1.514 114.148 115.700 -0.064 0.000 2.522 163 S HA 0.030 4.396 4.470 -0.174 0.000 0.227 163 S C 0.791 175.354 174.600 -0.063 0.000 0.986 163 S CA 0.093 58.274 58.200 -0.033 0.000 0.929 163 S CB -0.982 62.221 63.200 0.005 0.000 0.769 163 S HN 0.062 nan 8.310 nan 0.000 0.529 164 L N 2.736 123.899 121.223 -0.100 0.000 2.360 164 L HA 0.267 4.503 4.340 -0.174 0.000 0.276 164 L C 0.318 177.126 176.870 -0.102 0.000 1.121 164 L CA -0.238 54.538 54.840 -0.107 0.000 0.845 164 L CB 0.402 42.388 42.059 -0.122 0.000 1.143 164 L HN 0.167 nan 8.230 nan 0.000 0.452 165 D N 6.254 126.598 120.400 -0.093 0.000 2.508 165 D HA 0.302 4.838 4.640 -0.174 0.000 0.224 165 D C -0.485 175.735 176.300 -0.133 0.000 1.171 165 D CA 0.135 54.081 54.000 -0.090 0.000 1.006 165 D CB 0.067 40.831 40.800 -0.060 0.000 1.073 165 D HN 0.395 nan 8.370 nan 0.000 0.513 166 I N -1.424 119.035 120.570 -0.185 0.000 2.918 166 I HA 0.555 4.621 4.170 -0.174 0.000 0.301 166 I C -1.439 174.485 176.117 -0.322 0.000 1.312 166 I CA -1.131 59.981 61.300 -0.314 0.000 1.007 166 I CB 2.281 40.003 38.000 -0.464 0.000 1.281 166 I HN -0.315 nan 8.210 nan 0.000 0.440 167 K N 3.477 123.644 120.400 -0.389 0.000 2.471 167 K HA 0.555 4.771 4.320 -0.174 0.000 0.252 167 K C -1.955 174.421 176.600 -0.373 0.000 0.938 167 K CA -0.161 55.959 56.287 -0.278 0.000 0.796 167 K CB 1.435 33.849 32.500 -0.144 0.000 1.161 167 K HN 0.623 nan 8.250 nan 0.000 0.425 168 W N 2.535 123.807 121.300 -0.047 0.000 2.359 168 W HA 0.295 4.850 4.660 -0.175 0.000 0.344 168 W C 1.430 177.926 176.519 -0.038 0.000 1.170 168 W CA -0.417 56.902 57.345 -0.044 0.000 1.296 168 W CB 0.693 30.144 29.460 -0.015 0.000 1.197 168 W HN 0.587 nan 8.180 nan 0.000 0.618 169 E N 0.800 121.135 120.200 0.225 0.000 2.046 169 E HA -0.084 4.161 4.350 -0.174 0.000 0.190 169 E C -0.008 176.644 176.600 0.085 0.000 0.982 169 E CA 1.094 57.559 56.400 0.108 0.000 0.800 169 E CB 0.045 29.789 29.700 0.073 0.000 0.756 169 E HN 0.396 nan 8.360 nan 0.000 0.449 170 N N 0.284 119.031 118.700 0.079 0.000 2.558 170 N HA 0.175 4.811 4.740 -0.174 0.000 0.285 170 N C 0.246 175.765 175.510 0.015 0.000 1.112 170 N CA -0.022 53.047 53.050 0.032 0.000 0.857 170 N CB 1.825 40.314 38.487 0.002 0.000 1.376 170 N HN -0.022 nan 8.380 nan 0.000 0.526 171 L N 1.068 122.313 121.223 0.035 0.000 2.298 171 L HA 0.119 4.354 4.340 -0.174 0.000 0.209 171 L C 2.039 178.912 176.870 0.005 0.000 1.084 171 L CA 0.587 55.444 54.840 0.028 0.000 0.816 171 L CB 0.107 42.212 42.059 0.078 0.000 0.967 171 L HN 0.487 nan 8.230 nan 0.000 0.460 172 E N 0.675 120.879 120.200 0.006 0.000 2.130 172 E HA -0.237 4.008 4.350 -0.174 0.000 0.196 172 E C 1.037 177.626 176.600 -0.018 0.000 0.998 172 E CA 1.348 57.747 56.400 -0.002 0.000 0.806 172 E CB 0.119 29.819 29.700 -0.000 0.000 0.738 172 E HN 0.585 nan 8.360 nan 0.000 0.459 173 E N -0.342 119.841 120.200 -0.029 0.000 2.526 173 E HA 0.249 4.495 4.350 -0.174 0.000 0.208 173 E C -0.064 176.493 176.600 -0.073 0.000 0.997 173 E CA -0.310 56.065 56.400 -0.042 0.000 0.961 173 E CB 0.975 30.655 29.700 -0.032 0.000 1.030 173 E HN 0.028 nan 8.360 nan 0.000 0.483 174 A N 2.271 125.033 122.820 -0.096 0.000 2.498 174 A HA 0.010 4.226 4.320 -0.174 0.000 0.239 174 A C 0.110 177.584 177.584 -0.185 0.000 1.068 174 A CA 0.148 52.080 52.037 -0.176 0.000 0.766 174 A CB 0.187 19.038 19.000 -0.248 0.000 1.003 174 A HN 0.179 nan 8.150 nan 0.000 0.497 175 E N 2.446 122.516 120.200 -0.217 0.000 2.063 175 E HA 0.486 4.731 4.350 -0.174 0.000 0.265 175 E C -1.435 174.999 176.600 -0.277 0.000 0.919 175 E CA -0.400 55.882 56.400 -0.196 0.000 0.756 175 E CB 0.729 30.340 29.700 -0.148 0.000 1.120 175 E HN 0.409 nan 8.360 nan 0.000 0.414 176 V N 3.714 123.461 119.914 -0.278 0.000 2.495 176 V HA 0.239 4.255 4.120 -0.174 0.000 0.298 176 V C 0.443 176.409 176.094 -0.213 0.000 1.031 176 V CA -0.964 61.130 62.300 -0.344 0.000 0.871 176 V CB 1.368 32.924 31.823 -0.445 0.000 0.988 176 V HN 0.788 nan 8.190 nan 0.000 0.432 177 S N 3.042 118.625 115.700 -0.196 0.000 2.569 177 S HA 0.103 4.469 4.470 -0.174 0.000 0.274 177 S C 0.852 175.376 174.600 -0.128 0.000 1.353 177 S CA 0.002 58.123 58.200 -0.132 0.000 1.023 177 S CB 0.616 63.756 63.200 -0.101 0.000 0.876 177 S HN 0.762 nan 8.310 nan 0.000 0.540 178 E N 1.470 121.606 120.200 -0.107 0.000 2.106 178 E HA -0.111 4.135 4.350 -0.174 0.000 0.192 178 E C 2.410 178.909 176.600 -0.168 0.000 0.984 178 E CA 1.155 57.490 56.400 -0.109 0.000 0.806 178 E CB -0.518 29.133 29.700 -0.082 0.000 0.750 178 E HN 0.829 nan 8.360 nan 0.000 0.458 179 A N 2.142 124.842 122.820 -0.201 0.000 1.865 179 A HA -0.230 3.986 4.320 -0.174 0.000 0.217 179 A C 1.775 178.973 177.584 -0.643 0.000 1.191 179 A CA 1.918 53.739 52.037 -0.361 0.000 0.623 179 A CB -0.427 18.407 19.000 -0.276 0.000 0.826 179 A HN 0.073 nan 8.150 nan 0.000 0.444 180 D N -0.368 119.815 120.400 -0.361 0.000 2.219 180 D HA -0.081 4.455 4.640 -0.174 0.000 0.205 180 D C 1.848 178.101 176.300 -0.079 0.000 0.970 180 D CA 0.841 54.709 54.000 -0.221 0.000 0.851 180 D CB -0.281 40.487 40.800 -0.053 0.000 0.943 180 D HN 0.497 nan 8.370 nan 0.000 0.488 181 E N 0.378 120.534 120.200 -0.073 0.000 2.268 181 E HA -0.056 4.190 4.350 -0.174 0.000 0.195 181 E C 0.887 177.506 176.600 0.030 0.000 0.995 181 E CA 0.580 57.022 56.400 0.069 0.000 0.836 181 E CB 0.042 29.754 29.700 0.021 0.000 0.763 181 E HN 0.354 nan 8.360 nan 0.000 0.491 182 N N 0.251 118.887 118.700 -0.107 0.000 2.204 182 N HA 0.002 4.637 4.740 -0.174 0.000 0.219 182 N C -0.070 175.418 175.510 -0.037 0.000 1.151 182 N CA -0.025 52.983 53.050 -0.070 0.000 0.867 182 N CB 0.515 38.939 38.487 -0.104 0.000 1.043 182 N HN 0.144 nan 8.380 nan 0.000 0.516 183 H N 1.906 121.017 119.070 0.068 0.000 2.771 183 H HA 0.135 4.587 4.556 -0.173 0.000 0.364 183 H C -1.785 173.663 175.328 0.199 0.000 1.133 183 H CA -0.852 55.253 56.048 0.095 0.000 1.423 183 H CB 0.185 30.036 29.762 0.148 0.000 1.425 183 H HN 0.121 nan 8.280 nan 0.000 0.606 184 P HA 0.035 nan 4.420 nan 0.000 0.274 184 P C -0.211 177.355 177.300 0.443 0.000 1.237 184 P CA -0.192 63.109 63.100 0.335 0.000 0.793 184 P CB 0.531 32.380 31.700 0.247 0.000 0.977 185 F N 0.549 120.551 119.950 0.086 0.000 2.406 185 F HA 0.053 4.476 4.527 -0.173 0.000 0.327 185 F C 2.039 177.893 175.800 0.090 0.000 1.153 185 F CA -0.481 57.561 58.000 0.070 0.000 1.218 185 F CB -0.694 38.331 39.000 0.041 0.000 1.215 185 F HN 0.154 nan 8.300 nan 0.000 0.570 186 L N 2.204 123.544 121.223 0.195 0.000 2.089 186 L HA -0.240 3.996 4.340 -0.174 0.000 0.213 186 L C 2.447 179.462 176.870 0.241 0.000 1.079 186 L CA 1.925 56.862 54.840 0.163 0.000 0.758 186 L CB -0.822 41.265 42.059 0.048 0.000 0.891 186 L HN 0.725 nan 8.230 nan 0.000 0.433 187 K N -1.021 119.511 120.400 0.220 0.000 2.152 187 K HA -0.191 4.025 4.320 -0.174 0.000 0.206 187 K C 0.888 177.582 176.600 0.156 0.000 1.048 187 K CA 1.839 58.234 56.287 0.180 0.000 0.933 187 K CB -0.180 32.408 32.500 0.147 0.000 0.721 187 K HN 0.448 nan 8.250 nan 0.000 0.447 188 D N 0.756 121.258 120.400 0.170 0.000 2.349 188 D HA 0.040 4.576 4.640 -0.174 0.000 0.214 188 D C -0.160 176.227 176.300 0.146 0.000 1.063 188 D CA 0.051 54.130 54.000 0.133 0.000 0.847 188 D CB 0.627 41.495 40.800 0.114 0.000 0.933 188 D HN -0.040 nan 8.370 nan 0.000 0.513 189 V N 1.759 121.790 119.914 0.195 0.000 2.530 189 V HA 0.023 4.039 4.120 -0.174 0.000 0.282 189 V C 0.575 176.755 176.094 0.143 0.000 1.048 189 V CA -0.618 61.806 62.300 0.208 0.000 0.997 189 V CB 1.332 33.338 31.823 0.305 0.000 0.987 189 V HN -0.038 nan 8.190 nan 0.000 0.477 190 K N 7.315 127.763 120.400 0.079 0.000 2.285 190 K HA 0.354 4.570 4.320 -0.174 0.000 0.286 190 K C -2.504 174.072 176.600 -0.040 0.000 1.072 190 K CA -1.419 54.861 56.287 -0.011 0.000 0.913 190 K CB 0.860 33.357 32.500 -0.004 0.000 1.067 190 K HN 0.378 nan 8.250 nan 0.000 0.479 191 P HA -0.045 nan 4.420 nan 0.000 0.265 191 P C -0.838 176.421 177.300 -0.067 0.000 1.193 191 P CA 0.018 62.977 63.100 -0.235 0.000 0.765 191 P CB 0.437 31.745 31.700 -0.653 0.000 0.823 192 L N 4.133 125.370 121.223 0.023 0.000 2.418 192 L HA 0.176 4.412 4.340 -0.174 0.000 0.274 192 L C 1.191 178.056 176.870 -0.009 0.000 1.135 192 L CA -0.130 54.711 54.840 0.003 0.000 0.870 192 L CB -0.030 42.032 42.059 0.005 0.000 1.154 192 L HN 0.297 nan 8.230 nan 0.000 0.462 193 R N 3.083 123.570 120.500 -0.021 0.000 2.441 193 R HA 0.133 4.369 4.340 -0.174 0.000 0.284 193 R C 0.866 177.159 176.300 -0.011 0.000 1.070 193 R CA -0.704 55.385 56.100 -0.019 0.000 1.047 193 R CB 0.735 31.021 30.300 -0.022 0.000 1.016 193 R HN 0.567 nan 8.270 nan 0.000 0.477 194 K N 2.378 122.774 120.400 -0.006 0.000 2.155 194 K HA -0.137 4.079 4.320 -0.174 0.000 0.203 194 K C 0.909 177.507 176.600 -0.003 0.000 1.052 194 K CA 1.250 57.535 56.287 -0.003 0.000 0.948 194 K CB 0.071 32.573 32.500 0.003 0.000 0.728 194 K HN 0.614 nan 8.250 nan 0.000 0.448 195 E N 1.283 121.481 120.200 -0.004 0.000 2.058 195 E HA -0.211 4.035 4.350 -0.174 0.000 0.194 195 E C 1.027 177.626 176.600 -0.001 0.000 0.997 195 E CA 1.616 58.015 56.400 -0.002 0.000 0.801 195 E CB -0.197 29.501 29.700 -0.004 0.000 0.746 195 E HN 0.493 nan 8.360 nan 0.000 0.450 196 D N -0.196 120.202 120.400 -0.003 0.000 2.423 196 D HA 0.190 4.726 4.640 -0.174 0.000 0.212 196 D C 0.863 177.161 176.300 -0.002 0.000 1.060 196 D CA 0.288 54.288 54.000 -0.001 0.000 0.872 196 D CB 0.530 41.328 40.800 -0.003 0.000 1.012 196 D HN 0.055 nan 8.370 nan 0.000 0.503 197 L N 0.000 121.218 121.223 -0.008 0.000 2.949 197 L HA 0.000 4.236 4.340 -0.174 0.000 0.249 197 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 197 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 197 L HN 0.000 nan 8.230 nan 0.000 0.502