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 1rwz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIDVIMTGEL LKTVTRAIVA LVSEARIHFL EKGLHSRAVD PANVAMVIVD DATA SEQUENCE IPKDSFEVYN IDEEKTIGVD MDRIFDISKS ISTKDLVELI VEDESTLKVK DATA SEQUENCE FGSVEYKVAL IDPSAIRKEP RIPELELPAK IVMDAGEFKK AIAAADKISD DATA SEQUENCE QVIFRSDKEG FRIEAKGDVD SIVFHMTETE LIEFNGGEAR SMFSVDYLKE DATA SEQUENCE FCKVAGSGDL LTIHLGTNYP VRLVFELVGG RAKVEYILAP RIES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.182 176.300 -0.197 0.000 1.140 1 M CA 0.000 55.220 55.300 -0.134 0.000 0.988 1 M CB 0.000 32.533 32.600 -0.112 0.000 1.302 2 I N 2.475 122.884 120.570 -0.268 0.000 2.433 2 I HA 0.465 4.636 4.170 0.000 0.000 0.292 2 I C -1.366 174.546 176.117 -0.342 0.000 1.001 2 I CA -0.324 60.728 61.300 -0.413 0.000 1.119 2 I CB 1.900 39.483 38.000 -0.695 0.000 1.289 2 I HN 0.547 nan 8.210 nan 0.000 0.438 3 D N 6.319 126.525 120.400 -0.324 0.000 2.478 3 D HA 0.462 5.102 4.640 0.000 0.000 0.240 3 D C -1.275 174.906 176.300 -0.198 0.000 1.364 3 D CA -0.221 53.656 54.000 -0.206 0.000 0.987 3 D CB 1.642 42.361 40.800 -0.135 0.000 1.328 3 D HN 0.293 nan 8.370 nan 0.000 0.584 4 V N 0.804 120.648 119.914 -0.117 0.000 2.914 4 V HA 0.743 4.863 4.120 0.000 0.000 0.314 4 V C -0.540 175.652 176.094 0.164 0.000 1.084 4 V CA -0.768 61.522 62.300 -0.016 0.000 0.963 4 V CB 2.099 33.880 31.823 -0.070 0.000 1.025 4 V HN 0.458 nan 8.190 nan 0.000 0.432 5 I N 4.621 125.353 120.570 0.270 0.000 2.498 5 I HA 0.647 4.817 4.170 0.000 0.000 0.290 5 I C -0.258 176.072 176.117 0.355 0.000 1.032 5 I CA -0.540 60.916 61.300 0.260 0.000 1.073 5 I CB 1.990 40.091 38.000 0.169 0.000 1.251 5 I HN 0.908 nan 8.210 nan 0.000 0.426 6 M N 3.302 123.056 119.600 0.257 0.000 2.618 6 M HA 0.554 5.034 4.480 0.000 0.000 0.281 6 M C -0.479 175.856 176.300 0.059 0.000 1.267 6 M CA -0.676 54.702 55.300 0.129 0.000 0.845 6 M CB 2.161 34.791 32.600 0.051 0.000 1.732 6 M HN 0.500 nan 8.290 nan 0.000 0.461 7 T N -0.991 113.562 114.554 -0.003 0.000 2.898 7 T HA 0.366 4.716 4.350 0.000 0.000 0.301 7 T C 1.166 175.856 174.700 -0.017 0.000 1.049 7 T CA 0.055 62.153 62.100 -0.003 0.000 1.095 7 T CB 0.947 69.802 68.868 -0.022 0.000 0.976 7 T HN 0.881 nan 8.240 nan 0.000 0.539 8 G N 0.339 109.127 108.800 -0.020 0.000 2.440 8 G HA2 -0.222 3.739 3.960 0.000 0.000 0.218 8 G HA3 -0.222 3.739 3.960 0.000 0.000 0.218 8 G C 1.232 176.097 174.900 -0.058 0.000 1.154 8 G CA 0.901 45.967 45.100 -0.057 0.000 0.767 8 G HN 0.946 nan 8.290 nan 0.000 0.552 9 E N -0.330 119.843 120.200 -0.045 0.000 2.110 9 E HA -0.133 4.218 4.350 0.000 0.000 0.193 9 E C 2.370 178.943 176.600 -0.046 0.000 0.988 9 E CA 0.820 57.196 56.400 -0.041 0.000 0.804 9 E CB -0.179 29.501 29.700 -0.032 0.000 0.745 9 E HN 0.319 nan 8.360 nan 0.000 0.458 10 L N 0.811 121.998 121.223 -0.061 0.000 2.017 10 L HA -0.138 4.202 4.340 0.000 0.000 0.208 10 L C 2.275 179.105 176.870 -0.067 0.000 1.073 10 L CA 1.438 56.225 54.840 -0.088 0.000 0.745 10 L CB -0.737 41.233 42.059 -0.147 0.000 0.894 10 L HN 0.293 nan 8.230 nan 0.000 0.432 11 L N -0.432 120.765 121.223 -0.043 0.000 2.056 11 L HA -0.186 4.155 4.340 0.000 0.000 0.207 11 L C 2.445 179.316 176.870 0.001 0.000 1.078 11 L CA 1.817 56.652 54.840 -0.008 0.000 0.749 11 L CB -0.742 41.324 42.059 0.012 0.000 0.901 11 L HN 0.246 nan 8.230 nan 0.000 0.433 12 K N -1.295 119.097 120.400 -0.013 0.000 2.057 12 K HA -0.128 4.192 4.320 0.000 0.000 0.207 12 K C 1.910 178.541 176.600 0.052 0.000 1.049 12 K CA 1.947 58.246 56.287 0.020 0.000 0.931 12 K CB -0.466 32.024 32.500 -0.018 0.000 0.714 12 K HN 0.356 nan 8.250 nan 0.000 0.440 13 T N 0.823 115.382 114.554 0.008 0.000 2.777 13 T HA -0.086 4.264 4.350 0.000 0.000 0.266 13 T C 1.998 176.685 174.700 -0.023 0.000 1.040 13 T CA 1.112 63.209 62.100 -0.004 0.000 1.141 13 T CB -0.095 68.757 68.868 -0.027 0.000 0.868 13 T HN -0.057 nan 8.240 nan 0.000 0.444 14 V N 1.471 121.363 119.914 -0.036 0.000 2.427 14 V HA -0.141 3.979 4.120 0.000 0.000 0.248 14 V C 2.744 178.814 176.094 -0.039 0.000 1.051 14 V CA 1.751 64.017 62.300 -0.057 0.000 1.048 14 V CB -0.997 30.787 31.823 -0.064 0.000 0.666 14 V HN 0.516 nan 8.190 nan 0.000 0.456 15 T N -0.360 114.198 114.554 0.007 0.000 2.777 15 T HA -0.214 4.137 4.350 0.000 0.000 0.266 15 T C 2.062 176.736 174.700 -0.043 0.000 1.040 15 T CA 1.733 63.853 62.100 0.032 0.000 1.141 15 T CB -0.228 68.718 68.868 0.130 0.000 0.868 15 T HN 0.390 nan 8.240 nan 0.000 0.444 16 R N 0.858 121.341 120.500 -0.029 0.000 2.096 16 R HA -0.014 4.326 4.340 0.000 0.000 0.235 16 R C 2.535 178.740 176.300 -0.159 0.000 1.127 16 R CA 1.333 57.307 56.100 -0.211 0.000 0.968 16 R CB -0.393 29.902 30.300 -0.009 0.000 0.861 16 R HN 0.361 nan 8.270 nan 0.000 0.440 17 A N 0.811 123.596 122.820 -0.059 0.000 1.933 17 A HA -0.111 4.209 4.320 0.000 0.000 0.218 17 A C 2.087 179.689 177.584 0.031 0.000 1.175 17 A CA 1.288 53.338 52.037 0.021 0.000 0.628 17 A CB -0.350 18.598 19.000 -0.086 0.000 0.814 17 A HN 0.361 nan 8.150 nan 0.000 0.444 18 I N -1.295 119.244 120.570 -0.052 0.000 2.277 18 I HA -0.116 4.054 4.170 0.000 0.000 0.243 18 I C 2.271 178.363 176.117 -0.040 0.000 1.094 18 I CA 0.812 62.088 61.300 -0.040 0.000 1.393 18 I CB -0.193 37.772 38.000 -0.058 0.000 1.078 18 I HN 0.188 nan 8.210 nan 0.000 0.417 19 V N 1.225 121.065 119.914 -0.123 0.000 2.867 19 V HA -0.199 3.921 4.120 0.000 0.000 0.260 19 V C 2.522 178.521 176.094 -0.157 0.000 1.099 19 V CA 1.660 63.858 62.300 -0.170 0.000 1.122 19 V CB -0.338 31.277 31.823 -0.347 0.000 0.708 19 V HN 0.433 nan 8.190 nan 0.000 0.490 20 A N -0.636 122.115 122.820 -0.117 0.000 2.019 20 A HA -0.090 4.231 4.320 0.000 0.000 0.219 20 A C 2.063 179.651 177.584 0.007 0.000 1.164 20 A CA 2.001 53.999 52.037 -0.064 0.000 0.644 20 A CB -0.221 18.789 19.000 0.018 0.000 0.805 20 A HN 0.585 nan 8.150 nan 0.000 0.449 21 L N -1.472 119.790 121.223 0.066 0.000 2.467 21 L HA 0.198 4.538 4.340 0.000 0.000 0.213 21 L C 0.366 177.273 176.870 0.063 0.000 1.053 21 L CA 0.353 55.256 54.840 0.105 0.000 0.847 21 L CB 0.342 42.513 42.059 0.187 0.000 1.075 21 L HN 0.307 nan 8.230 nan 0.000 0.479 22 V N -4.324 115.611 119.914 0.034 0.000 3.040 22 V HA 0.461 4.582 4.120 0.000 0.000 0.312 22 V C 0.629 176.727 176.094 0.008 0.000 1.115 22 V CA -0.133 62.182 62.300 0.025 0.000 0.998 22 V CB 1.693 33.534 31.823 0.030 0.000 1.042 22 V HN 0.144 nan 8.190 nan 0.000 0.433 23 S N 0.050 115.760 115.700 0.017 0.000 2.517 23 S HA 0.377 4.847 4.470 0.000 0.000 0.214 23 S C 0.254 174.872 174.600 0.030 0.000 0.991 23 S CA -0.011 58.202 58.200 0.022 0.000 0.906 23 S CB -0.363 62.854 63.200 0.029 0.000 0.789 23 S HN 0.893 nan 8.310 nan 0.000 0.513 24 E N 0.083 120.298 120.200 0.026 0.000 2.367 24 E HA 0.792 5.142 4.350 0.000 0.000 0.273 24 E C -1.291 175.319 176.600 0.016 0.000 0.903 24 E CA -1.004 55.412 56.400 0.026 0.000 0.764 24 E CB 2.351 32.067 29.700 0.027 0.000 1.252 24 E HN 0.306 nan 8.360 nan 0.000 0.446 25 A N 1.777 124.602 122.820 0.009 0.000 2.605 25 A HA 0.555 4.875 4.320 0.000 0.000 0.294 25 A C -1.327 176.237 177.584 -0.032 0.000 1.062 25 A CA -0.809 51.222 52.037 -0.009 0.000 0.682 25 A CB 1.426 20.414 19.000 -0.019 0.000 1.278 25 A HN 0.507 nan 8.150 nan 0.000 0.410 26 R N 0.971 121.433 120.500 -0.063 0.000 2.254 26 R HA 0.508 4.848 4.340 0.000 0.000 0.318 26 R C -0.930 175.218 176.300 -0.254 0.000 1.031 26 R CA -0.452 55.555 56.100 -0.155 0.000 0.905 26 R CB 0.780 30.973 30.300 -0.178 0.000 1.050 26 R HN 0.508 nan 8.270 nan 0.000 0.456 27 I N 4.404 124.826 120.570 -0.247 0.000 2.362 27 I HA 0.231 4.401 4.170 0.000 0.000 0.289 27 I C 0.126 176.075 176.117 -0.279 0.000 0.994 27 I CA -0.645 60.519 61.300 -0.227 0.000 1.158 27 I CB 1.300 39.248 38.000 -0.086 0.000 1.315 27 I HN 0.458 nan 8.210 nan 0.000 0.451 28 H N 6.417 125.459 119.070 -0.047 0.000 2.488 28 H HA 0.339 4.895 4.556 0.000 0.000 0.322 28 H C -1.012 174.272 175.328 -0.074 0.000 1.078 28 H CA -0.327 55.744 56.048 0.038 0.000 1.260 28 H CB 1.278 31.104 29.762 0.105 0.000 1.425 28 H HN 0.288 nan 8.280 nan 0.000 0.471 29 F N 4.085 124.152 119.950 0.195 0.000 2.303 29 F HA 0.238 4.765 4.527 0.000 0.000 0.368 29 F C 0.340 176.251 175.800 0.185 0.000 1.105 29 F CA -0.390 57.718 58.000 0.181 0.000 1.153 29 F CB 0.433 39.460 39.000 0.045 0.000 1.362 29 F HN 0.212 nan 8.300 nan 0.000 0.511 30 L N 2.405 123.812 121.223 0.308 0.000 2.365 30 L HA 0.403 4.744 4.340 0.000 0.000 0.267 30 L C 1.509 178.527 176.870 0.247 0.000 1.033 30 L CA -0.941 54.025 54.840 0.211 0.000 0.802 30 L CB 0.867 42.989 42.059 0.106 0.000 1.267 30 L HN 0.375 nan 8.230 nan 0.000 0.457 31 E N 1.247 121.542 120.200 0.160 0.000 2.118 31 E HA -0.200 4.151 4.350 0.000 0.000 0.195 31 E C 1.640 178.305 176.600 0.108 0.000 0.992 31 E CA 1.372 57.867 56.400 0.159 0.000 0.804 31 E CB -0.040 29.710 29.700 0.084 0.000 0.741 31 E HN 0.532 nan 8.360 nan 0.000 0.458 32 K N 0.003 120.423 120.400 0.035 0.000 2.418 32 K HA 0.105 4.426 4.320 0.000 0.000 0.195 32 K C 0.883 177.403 176.600 -0.134 0.000 1.035 32 K CA 1.016 57.280 56.287 -0.039 0.000 1.003 32 K CB 0.598 33.078 32.500 -0.033 0.000 0.793 32 K HN 0.063 nan 8.250 nan 0.000 0.494 33 G N 0.976 109.686 108.800 -0.150 0.000 2.340 33 G HA2 0.065 4.025 3.960 0.000 0.000 0.282 33 G HA3 0.065 4.025 3.960 0.000 0.000 0.282 33 G C -1.989 172.919 174.900 0.014 0.000 1.312 33 G CA -0.665 44.263 45.100 -0.286 0.000 0.942 33 G HN 0.166 nan 8.290 nan 0.000 0.495 34 L N 0.444 121.718 121.223 0.085 0.000 2.326 34 L HA 0.830 5.170 4.340 0.000 0.000 0.278 34 L C -0.118 176.792 176.870 0.067 0.000 1.092 34 L CA -0.793 54.058 54.840 0.018 0.000 0.810 34 L CB 1.183 43.266 42.059 0.041 0.000 1.153 34 L HN 0.931 nan 8.230 nan 0.000 0.439 35 H N 2.968 122.013 119.070 -0.043 0.000 2.806 35 H HA 0.630 5.187 4.556 0.001 0.000 0.367 35 H C -1.594 173.772 175.328 0.062 0.000 1.136 35 H CA -0.368 55.684 56.048 0.006 0.000 1.178 35 H CB 1.947 31.716 29.762 0.011 0.000 1.718 35 H HN 0.574 nan 8.280 nan 0.000 0.540 36 S N 3.631 118.943 115.700 -0.647 0.000 2.543 36 S HA 0.551 5.021 4.470 0.000 0.000 0.273 36 S C -1.717 172.616 174.600 -0.445 0.000 1.152 36 S CA -0.961 57.015 58.200 -0.373 0.000 0.910 36 S CB 0.677 63.756 63.200 -0.202 0.000 1.105 36 S HN 0.919 nan 8.310 nan 0.000 0.465 37 R N 2.176 122.541 120.500 -0.225 0.000 2.725 37 R HA 0.945 5.285 4.340 0.000 0.000 0.277 37 R C -1.212 175.065 176.300 -0.037 0.000 0.987 37 R CA -1.052 54.970 56.100 -0.130 0.000 0.901 37 R CB 1.574 31.848 30.300 -0.043 0.000 1.207 37 R HN 0.773 nan 8.270 nan 0.000 0.463 38 A N 1.711 124.519 122.820 -0.020 0.000 2.605 38 A HA 0.580 4.900 4.320 0.000 0.000 0.294 38 A C -1.532 176.078 177.584 0.043 0.000 1.062 38 A CA -0.735 51.312 52.037 0.016 0.000 0.682 38 A CB 2.063 21.071 19.000 0.012 0.000 1.278 38 A HN 0.401 nan 8.150 nan 0.000 0.410 39 V N 2.407 122.355 119.914 0.056 0.000 2.715 39 V HA 0.479 4.599 4.120 0.000 0.000 0.310 39 V C -0.236 175.912 176.094 0.090 0.000 1.054 39 V CA -0.586 61.759 62.300 0.076 0.000 0.928 39 V CB 1.853 33.712 31.823 0.060 0.000 1.007 39 V HN 1.078 nan 8.190 nan 0.000 0.437 40 D N 4.285 124.761 120.400 0.126 0.000 2.371 40 D HA 0.177 4.817 4.640 0.000 0.000 0.242 40 D C -1.989 174.373 176.300 0.104 0.000 1.218 40 D CA -1.726 52.354 54.000 0.134 0.000 0.945 40 D CB 0.825 41.754 40.800 0.216 0.000 1.137 40 D HN 0.177 nan 8.370 nan 0.000 0.464 41 P HA -0.092 nan 4.420 nan 0.000 0.216 41 P C 1.046 178.390 177.300 0.074 0.000 1.153 41 P CA 2.482 65.624 63.100 0.071 0.000 0.858 41 P CB -0.054 31.682 31.700 0.060 0.000 0.789 42 A N -1.345 121.535 122.820 0.100 0.000 2.206 42 A HA -0.051 4.270 4.320 0.000 0.000 0.211 42 A C 0.724 178.348 177.584 0.068 0.000 1.158 42 A CA 0.326 52.418 52.037 0.092 0.000 0.761 42 A CB -1.128 17.954 19.000 0.135 0.000 0.801 42 A HN 0.171 nan 8.150 nan 0.000 0.473 43 N N -1.375 117.366 118.700 0.069 0.000 2.735 43 N HA -0.152 4.588 4.740 0.000 0.000 0.248 43 N C 0.543 176.063 175.510 0.017 0.000 1.083 43 N CA 0.865 53.944 53.050 0.047 0.000 0.703 43 N CB -1.100 37.410 38.487 0.039 0.000 1.005 43 N HN 0.321 nan 8.380 nan 0.000 0.550 44 V N -1.271 118.635 119.914 -0.015 0.000 3.379 44 V HA 0.342 4.462 4.120 0.000 0.000 0.249 44 V C 0.910 176.896 176.094 -0.179 0.000 1.184 44 V CA 1.378 63.585 62.300 -0.155 0.000 1.106 44 V CB 0.860 32.466 31.823 -0.362 0.000 0.826 44 V HN 0.503 nan 8.190 nan 0.000 0.465 45 A N 0.240 123.040 122.820 -0.034 0.000 2.498 45 A HA 0.876 5.196 4.320 0.000 0.000 0.298 45 A C -0.999 176.682 177.584 0.163 0.000 1.075 45 A CA -0.438 51.672 52.037 0.121 0.000 0.714 45 A CB 2.238 21.453 19.000 0.359 0.000 1.299 45 A HN 0.156 nan 8.150 nan 0.000 0.407 46 M N 1.853 121.540 119.600 0.146 0.000 2.572 46 M HA 0.733 5.213 4.480 0.000 0.000 0.299 46 M C -2.009 174.346 176.300 0.092 0.000 1.205 46 M CA -0.818 54.542 55.300 0.101 0.000 0.876 46 M CB 2.100 34.728 32.600 0.046 0.000 1.728 46 M HN 0.793 nan 8.290 nan 0.000 0.458 47 V N 5.187 125.115 119.914 0.023 0.000 2.656 47 V HA 0.670 4.791 4.120 0.000 0.000 0.307 47 V C -1.476 174.513 176.094 -0.175 0.000 1.051 47 V CA -0.517 61.694 62.300 -0.149 0.000 0.893 47 V CB 2.186 33.913 31.823 -0.160 0.000 0.999 47 V HN 0.856 nan 8.190 nan 0.000 0.426 48 I N 6.614 127.043 120.570 -0.235 0.000 2.439 48 I HA 0.504 4.674 4.170 0.000 0.000 0.285 48 I C -0.812 175.173 176.117 -0.221 0.000 1.021 48 I CA -0.775 60.412 61.300 -0.187 0.000 1.091 48 I CB 2.032 39.982 38.000 -0.084 0.000 1.242 48 I HN 0.282 nan 8.210 nan 0.000 0.439 49 V N 5.091 124.848 119.914 -0.261 0.000 2.459 49 V HA 0.471 4.591 4.120 0.000 0.000 0.295 49 V C -0.610 175.402 176.094 -0.136 0.000 1.029 49 V CA -0.485 61.693 62.300 -0.203 0.000 0.874 49 V CB 2.015 33.718 31.823 -0.199 0.000 0.985 49 V HN 0.625 nan 8.190 nan 0.000 0.438 50 D N 4.807 125.176 120.400 -0.052 0.000 2.788 50 D HA 0.498 5.138 4.640 0.000 0.000 0.247 50 D C -0.877 175.416 176.300 -0.013 0.000 1.236 50 D CA -0.157 53.858 54.000 0.025 0.000 0.898 50 D CB 2.683 43.521 40.800 0.063 0.000 1.401 50 D HN 0.347 nan 8.370 nan 0.000 0.549 51 I N 3.288 123.864 120.570 0.010 0.000 2.437 51 I HA 0.219 4.389 4.170 0.000 0.000 0.279 51 I C -2.464 173.687 176.117 0.057 0.000 1.028 51 I CA -1.975 59.316 61.300 -0.015 0.000 1.142 51 I CB 1.786 39.745 38.000 -0.068 0.000 1.266 51 I HN -0.122 nan 8.210 nan 0.000 0.461 52 P HA 0.006 nan 4.420 nan 0.000 0.267 52 P C 0.590 177.893 177.300 0.005 0.000 1.200 52 P CA -0.252 62.836 63.100 -0.020 0.000 0.772 52 P CB 0.615 32.299 31.700 -0.027 0.000 0.855 53 K N 1.861 122.158 120.400 -0.171 0.000 2.160 53 K HA -0.219 4.101 4.320 0.000 0.000 0.206 53 K C 0.582 177.208 176.600 0.042 0.000 1.047 53 K CA 1.764 57.854 56.287 -0.329 0.000 0.930 53 K CB -0.593 31.616 32.500 -0.486 0.000 0.720 53 K HN 0.282 nan 8.250 nan 0.000 0.450 54 D N 0.813 121.229 120.400 0.027 0.000 2.371 54 D HA -0.015 4.625 4.640 0.000 0.000 0.221 54 D C 1.073 177.410 176.300 0.062 0.000 0.986 54 D CA 0.602 54.635 54.000 0.056 0.000 0.899 54 D CB 0.235 41.049 40.800 0.022 0.000 0.902 54 D HN 0.252 nan 8.370 nan 0.000 0.530 55 S N -0.229 115.498 115.700 0.046 0.000 2.528 55 S HA 0.073 4.543 4.470 0.000 0.000 0.219 55 S C 0.562 175.098 174.600 -0.107 0.000 0.985 55 S CA -0.134 58.027 58.200 -0.064 0.000 0.914 55 S CB 0.224 63.324 63.200 -0.167 0.000 0.776 55 S HN 0.097 nan 8.310 nan 0.000 0.526 56 F N 1.841 121.805 119.950 0.023 0.000 2.370 56 F HA 0.292 4.819 4.527 0.000 0.000 0.324 56 F C 1.580 177.431 175.800 0.084 0.000 1.116 56 F CA -0.669 57.384 58.000 0.088 0.000 1.123 56 F CB 0.721 39.834 39.000 0.189 0.000 1.238 56 F HN -0.096 nan 8.300 nan 0.000 0.536 57 E N 0.620 120.989 120.200 0.281 0.000 2.112 57 E HA 0.045 4.395 4.350 0.000 0.000 0.190 57 E C -0.082 176.634 176.600 0.194 0.000 0.979 57 E CA 0.809 57.317 56.400 0.181 0.000 0.814 57 E CB 0.035 29.817 29.700 0.136 0.000 0.762 57 E HN 0.197 nan 8.360 nan 0.000 0.460 58 V N 0.535 120.598 119.914 0.248 0.000 2.760 58 V HA 0.279 4.399 4.120 0.000 0.000 0.309 58 V C -1.616 174.604 176.094 0.210 0.000 1.077 58 V CA -0.917 61.494 62.300 0.184 0.000 0.910 58 V CB 2.155 34.045 31.823 0.111 0.000 1.008 58 V HN 0.109 nan 8.190 nan 0.000 0.424 59 Y N 4.493 124.786 120.300 -0.012 0.000 2.475 59 Y HA 0.528 5.079 4.550 0.000 0.000 0.343 59 Y C -0.440 175.405 175.900 -0.092 0.000 1.068 59 Y CA -0.645 57.365 58.100 -0.150 0.000 1.307 59 Y CB 1.129 39.463 38.460 -0.209 0.000 1.097 59 Y HN 0.654 nan 8.280 nan 0.000 0.530 60 N N 7.376 125.879 118.700 -0.329 0.000 2.518 60 N HA 0.460 5.200 4.740 0.000 0.000 0.254 60 N C -1.007 174.297 175.510 -0.343 0.000 0.979 60 N CA -0.291 52.614 53.050 -0.242 0.000 0.930 60 N CB 1.763 40.171 38.487 -0.131 0.000 1.152 60 N HN 0.720 nan 8.380 nan 0.000 0.505 61 I N -1.937 118.452 120.570 -0.301 0.000 2.689 61 I HA 0.569 4.739 4.170 0.000 0.000 0.299 61 I C -0.153 175.889 176.117 -0.124 0.000 1.059 61 I CA -0.760 60.387 61.300 -0.255 0.000 1.055 61 I CB 2.131 39.974 38.000 -0.262 0.000 1.243 61 I HN -0.025 nan 8.210 nan 0.000 0.425 62 D N 2.487 122.825 120.400 -0.104 0.000 2.191 62 D HA -0.020 4.620 4.640 0.000 0.000 0.221 62 D C 0.447 176.728 176.300 -0.032 0.000 1.006 62 D CA 1.451 55.415 54.000 -0.059 0.000 0.910 62 D CB 0.140 40.905 40.800 -0.059 0.000 1.031 62 D HN 0.785 nan 8.370 nan 0.000 0.447 63 E N 1.188 121.372 120.200 -0.026 0.000 2.249 63 E HA 0.246 4.596 4.350 0.000 0.000 0.263 63 E C -0.567 176.048 176.600 0.024 0.000 0.950 63 E CA -0.500 55.902 56.400 0.003 0.000 0.827 63 E CB 1.217 30.919 29.700 0.004 0.000 1.220 63 E HN 0.050 nan 8.360 nan 0.000 0.411 64 E N 0.967 121.200 120.200 0.055 0.000 2.376 64 E HA 0.109 4.460 4.350 0.000 0.000 0.266 64 E C -0.192 176.473 176.600 0.108 0.000 1.009 64 E CA 0.355 56.816 56.400 0.102 0.000 0.902 64 E CB 0.846 30.606 29.700 0.101 0.000 0.972 64 E HN 0.289 nan 8.360 nan 0.000 0.439 65 K N 1.821 122.318 120.400 0.161 0.000 2.469 65 K HA 0.338 4.659 4.320 0.000 0.000 0.254 65 K C -1.344 175.394 176.600 0.229 0.000 0.939 65 K CA -0.529 55.846 56.287 0.146 0.000 0.812 65 K CB 2.005 34.541 32.500 0.060 0.000 1.301 65 K HN 0.332 nan 8.250 nan 0.000 0.433 66 T N 4.200 118.852 114.554 0.162 0.000 2.807 66 T HA 0.486 4.836 4.350 0.000 0.000 0.279 66 T C -0.277 174.454 174.700 0.052 0.000 0.993 66 T CA -0.692 61.463 62.100 0.093 0.000 0.970 66 T CB 0.413 69.330 68.868 0.082 0.000 0.950 66 T HN 0.556 nan 8.240 nan 0.000 0.441 67 I N -0.551 120.045 120.570 0.043 0.000 2.785 67 I HA 0.937 5.107 4.170 0.000 0.000 0.302 67 I C 0.104 176.225 176.117 0.006 0.000 1.069 67 I CA -1.365 59.963 61.300 0.046 0.000 1.045 67 I CB 2.106 40.167 38.000 0.102 0.000 1.236 67 I HN 0.667 nan 8.210 nan 0.000 0.429 68 G N 3.569 112.378 108.800 0.014 0.000 2.335 68 G HA2 0.598 4.558 3.960 0.000 0.000 0.316 68 G HA3 0.598 4.558 3.960 0.000 0.000 0.316 68 G C -0.891 174.027 174.900 0.030 0.000 1.129 68 G CA -0.498 44.607 45.100 0.009 0.000 0.899 68 G HN 0.487 nan 8.290 nan 0.000 0.448 69 V N 2.416 122.351 119.914 0.034 0.000 2.656 69 V HA 0.298 4.419 4.120 0.000 0.000 0.307 69 V C -0.671 175.458 176.094 0.057 0.000 1.051 69 V CA -1.043 61.291 62.300 0.058 0.000 0.893 69 V CB 2.117 33.986 31.823 0.077 0.000 0.999 69 V HN 0.753 nan 8.190 nan 0.000 0.426 70 D N 4.667 125.111 120.400 0.073 0.000 2.374 70 D HA 0.138 4.778 4.640 0.000 0.000 0.240 70 D C 0.978 177.334 176.300 0.092 0.000 1.229 70 D CA -0.300 53.745 54.000 0.076 0.000 0.895 70 D CB 1.180 42.031 40.800 0.085 0.000 1.046 70 D HN 0.321 nan 8.370 nan 0.000 0.498 71 M N 2.256 121.900 119.600 0.073 0.000 2.229 71 M HA -0.107 4.373 4.480 0.000 0.000 0.264 71 M C 1.147 177.517 176.300 0.117 0.000 1.063 71 M CA 0.863 56.210 55.300 0.079 0.000 1.114 71 M CB -0.489 32.131 32.600 0.033 0.000 1.387 71 M HN 0.358 nan 8.290 nan 0.000 0.420 72 D N 0.160 120.625 120.400 0.107 0.000 2.117 72 D HA -0.121 4.519 4.640 0.000 0.000 0.197 72 D C 2.227 178.625 176.300 0.164 0.000 0.987 72 D CA 1.059 55.148 54.000 0.147 0.000 0.829 72 D CB -0.150 40.713 40.800 0.105 0.000 0.961 72 D HN 0.388 nan 8.370 nan 0.000 0.460 73 R N 0.216 120.795 120.500 0.131 0.000 2.062 73 R HA -0.052 4.288 4.340 0.000 0.000 0.231 73 R C 2.372 178.728 176.300 0.092 0.000 1.136 73 R CA 0.633 56.806 56.100 0.122 0.000 0.948 73 R CB -0.159 30.246 30.300 0.174 0.000 0.845 73 R HN 0.167 nan 8.270 nan 0.000 0.430 74 I N 0.378 121.031 120.570 0.137 0.000 2.264 74 I HA -0.268 3.902 4.170 0.000 0.000 0.248 74 I C 2.233 178.405 176.117 0.092 0.000 1.111 74 I CA 1.268 62.635 61.300 0.112 0.000 1.382 74 I CB -0.926 37.163 38.000 0.147 0.000 1.060 74 I HN 0.080 nan 8.210 nan 0.000 0.418 75 F N 2.282 122.219 119.950 -0.021 0.000 2.146 75 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 75 F C 2.271 178.034 175.800 -0.061 0.000 1.096 75 F CA 1.917 59.895 58.000 -0.037 0.000 1.275 75 F CB -0.487 38.502 39.000 -0.018 0.000 1.008 75 F HN 0.111 nan 8.300 nan 0.000 0.480 76 D N 0.230 120.552 120.400 -0.129 0.000 2.097 76 D HA -0.183 4.457 4.640 0.000 0.000 0.195 76 D C 2.255 178.391 176.300 -0.272 0.000 0.989 76 D CA 1.582 55.437 54.000 -0.242 0.000 0.827 76 D CB -0.189 40.555 40.800 -0.094 0.000 0.966 76 D HN 0.221 nan 8.370 nan 0.000 0.456 77 I N 0.884 121.297 120.570 -0.261 0.000 2.286 77 I HA -0.193 3.977 4.170 0.000 0.000 0.248 77 I C 2.406 178.340 176.117 -0.305 0.000 1.115 77 I CA 1.175 62.270 61.300 -0.341 0.000 1.392 77 I CB -1.500 36.129 38.000 -0.619 0.000 1.065 77 I HN 0.134 nan 8.210 nan 0.000 0.418 78 S N 0.763 116.299 115.700 -0.272 0.000 2.442 78 S HA -0.163 4.308 4.470 0.000 0.000 0.236 78 S C 1.787 176.203 174.600 -0.307 0.000 1.007 78 S CA 0.750 58.786 58.200 -0.273 0.000 0.965 78 S CB -0.439 62.679 63.200 -0.136 0.000 0.773 78 S HN 0.446 nan 8.310 nan 0.000 0.504 79 K N 1.524 121.718 120.400 -0.343 0.000 2.365 79 K HA 0.023 4.343 4.320 0.000 0.000 0.199 79 K C 2.098 178.570 176.600 -0.213 0.000 1.045 79 K CA 1.197 57.303 56.287 -0.301 0.000 0.962 79 K CB -0.175 32.119 32.500 -0.344 0.000 0.759 79 K HN 0.666 nan 8.250 nan 0.000 0.469 80 S N 0.076 115.650 115.700 -0.210 0.000 2.575 80 S HA 0.160 4.630 4.470 0.000 0.000 0.215 80 S C 0.653 175.141 174.600 -0.188 0.000 0.966 80 S CA -0.362 57.767 58.200 -0.118 0.000 0.911 80 S CB -0.133 63.061 63.200 -0.010 0.000 0.780 80 S HN 0.048 nan 8.310 nan 0.000 0.514 81 I N 2.008 122.336 120.570 -0.404 0.000 2.385 81 I HA 0.331 4.501 4.170 0.000 0.000 0.294 81 I C 0.412 176.374 176.117 -0.260 0.000 0.988 81 I CA -0.541 60.417 61.300 -0.571 0.000 1.265 81 I CB 1.760 39.287 38.000 -0.789 0.000 1.388 81 I HN 0.123 nan 8.210 nan 0.000 0.480 82 S N 2.533 118.138 115.700 -0.158 0.000 2.586 82 S HA 0.130 4.600 4.470 0.000 0.000 0.274 82 S C 1.368 175.924 174.600 -0.074 0.000 1.281 82 S CA -0.291 57.862 58.200 -0.078 0.000 1.035 82 S CB 1.144 64.332 63.200 -0.020 0.000 0.962 82 S HN 0.801 nan 8.310 nan 0.000 0.512 83 T N 1.983 116.505 114.554 -0.053 0.000 2.929 83 T HA -0.007 4.343 4.350 0.000 0.000 0.271 83 T C 1.144 175.829 174.700 -0.025 0.000 1.085 83 T CA 1.027 63.102 62.100 -0.042 0.000 1.125 83 T CB -0.278 68.573 68.868 -0.030 0.000 0.874 83 T HN 0.688 nan 8.240 nan 0.000 0.494 84 K N 0.829 121.221 120.400 -0.014 0.000 2.404 84 K HA 0.154 4.474 4.320 0.000 0.000 0.194 84 K C -0.202 176.408 176.600 0.017 0.000 1.023 84 K CA -0.179 56.110 56.287 0.002 0.000 1.094 84 K CB 0.252 32.756 32.500 0.007 0.000 0.841 84 K HN 0.385 nan 8.250 nan 0.000 0.523 85 D N 0.910 121.319 120.400 0.016 0.000 2.313 85 D HA 0.167 4.807 4.640 0.000 0.000 0.247 85 D C -0.187 176.146 176.300 0.054 0.000 1.094 85 D CA -0.023 54.008 54.000 0.053 0.000 0.925 85 D CB 1.083 41.923 40.800 0.066 0.000 1.188 85 D HN -0.051 nan 8.370 nan 0.000 0.430 86 L N 1.413 122.689 121.223 0.088 0.000 2.309 86 L HA 0.393 4.733 4.340 0.000 0.000 0.282 86 L C -0.537 176.415 176.870 0.136 0.000 1.036 86 L CA -0.821 54.073 54.840 0.091 0.000 0.806 86 L CB 1.599 43.710 42.059 0.087 0.000 1.220 86 L HN 0.002 nan 8.230 nan 0.000 0.429 87 V N 2.719 122.713 119.914 0.133 0.000 2.495 87 V HA 0.361 4.481 4.120 0.000 0.000 0.298 87 V C -0.294 175.909 176.094 0.182 0.000 1.031 87 V CA -0.743 61.665 62.300 0.180 0.000 0.871 87 V CB 1.902 33.804 31.823 0.132 0.000 0.988 87 V HN 0.720 nan 8.190 nan 0.000 0.432 88 E N 4.080 124.390 120.200 0.183 0.000 2.171 88 E HA 0.644 4.994 4.350 0.000 0.000 0.271 88 E C -1.596 175.092 176.600 0.146 0.000 0.916 88 E CA -0.634 55.854 56.400 0.148 0.000 0.774 88 E CB 1.512 31.273 29.700 0.101 0.000 1.128 88 E HN 0.631 nan 8.360 nan 0.000 0.403 89 L N 5.918 127.219 121.223 0.131 0.000 2.322 89 L HA 0.566 4.907 4.340 0.000 0.000 0.281 89 L C -0.449 176.417 176.870 -0.008 0.000 1.014 89 L CA -0.773 54.130 54.840 0.104 0.000 0.815 89 L CB 1.327 43.493 42.059 0.179 0.000 1.247 89 L HN 0.544 nan 8.230 nan 0.000 0.421 90 I N 3.447 123.998 120.570 -0.032 0.000 2.582 90 I HA 0.460 4.630 4.170 0.000 0.000 0.292 90 I C -0.891 175.155 176.117 -0.117 0.000 1.066 90 I CA -0.816 60.427 61.300 -0.095 0.000 1.053 90 I CB 2.702 40.665 38.000 -0.060 0.000 1.241 90 I HN 0.174 nan 8.210 nan 0.000 0.421 91 V N 5.692 125.500 119.914 -0.177 0.000 2.398 91 V HA 0.237 4.357 4.120 0.000 0.000 0.282 91 V C 0.434 176.445 176.094 -0.139 0.000 1.014 91 V CA -0.361 61.845 62.300 -0.157 0.000 0.838 91 V CB 1.225 32.920 31.823 -0.213 0.000 1.018 91 V HN 0.812 nan 8.190 nan 0.000 0.432 92 E N 1.914 122.055 120.200 -0.098 0.000 2.190 92 E HA -0.018 4.332 4.350 0.000 0.000 0.191 92 E C 0.508 177.066 176.600 -0.069 0.000 0.978 92 E CA 0.958 57.308 56.400 -0.082 0.000 0.839 92 E CB 0.545 30.206 29.700 -0.065 0.000 0.787 92 E HN 0.914 nan 8.360 nan 0.000 0.473 93 D N -0.197 120.165 120.400 -0.063 0.000 3.600 93 D HA 0.125 4.766 4.640 0.000 0.000 0.192 93 D C 0.837 177.109 176.300 -0.047 0.000 1.100 93 D CA -0.250 53.721 54.000 -0.049 0.000 1.334 93 D CB 0.135 40.912 40.800 -0.039 0.000 0.959 93 D HN -0.105 nan 8.370 nan 0.000 0.221 94 E N -0.885 119.294 120.200 -0.036 0.000 2.673 94 E HA 0.080 4.430 4.350 0.000 0.000 0.215 94 E C 0.960 177.548 176.600 -0.021 0.000 0.935 94 E CA 0.212 56.596 56.400 -0.026 0.000 1.341 94 E CB 1.045 30.736 29.700 -0.016 0.000 1.277 94 E HN 0.310 nan 8.360 nan 0.000 0.667 95 S N -0.430 115.255 115.700 -0.026 0.000 2.512 95 S HA 0.155 4.625 4.470 0.000 0.000 0.216 95 S C 0.735 175.316 174.600 -0.032 0.000 1.006 95 S CA -0.170 58.016 58.200 -0.023 0.000 0.915 95 S CB 0.633 63.820 63.200 -0.022 0.000 0.824 95 S HN -0.082 nan 8.310 nan 0.000 0.497 96 T N 2.732 117.261 114.554 -0.042 0.000 2.886 96 T HA 0.639 4.989 4.350 0.000 0.000 0.292 96 T C -1.571 173.095 174.700 -0.057 0.000 1.012 96 T CA -0.516 61.550 62.100 -0.056 0.000 0.982 96 T CB 1.960 70.788 68.868 -0.066 0.000 1.018 96 T HN 0.242 nan 8.240 nan 0.000 0.451 97 L N 3.180 124.370 121.223 -0.056 0.000 2.313 97 L HA 0.614 4.954 4.340 0.000 0.000 0.283 97 L C -0.683 176.161 176.870 -0.043 0.000 1.013 97 L CA -0.331 54.490 54.840 -0.030 0.000 0.816 97 L CB 0.839 42.914 42.059 0.026 0.000 1.236 97 L HN 0.463 nan 8.230 nan 0.000 0.419 98 K N 4.414 124.803 120.400 -0.019 0.000 2.185 98 K HA 0.660 4.981 4.320 0.000 0.000 0.269 98 K C -1.350 175.305 176.600 0.091 0.000 0.987 98 K CA -0.792 55.496 56.287 0.002 0.000 0.865 98 K CB 2.145 34.637 32.500 -0.015 0.000 1.090 98 K HN 0.435 nan 8.250 nan 0.000 0.450 99 V N 4.102 124.124 119.914 0.181 0.000 2.376 99 V HA 0.276 4.396 4.120 0.000 0.000 0.287 99 V C -0.595 175.670 176.094 0.285 0.000 1.015 99 V CA -0.879 61.595 62.300 0.290 0.000 0.834 99 V CB 1.199 33.292 31.823 0.449 0.000 1.001 99 V HN 0.671 nan 8.190 nan 0.000 0.428 100 K N 5.747 126.285 120.400 0.230 0.000 2.292 100 K HA 0.826 5.146 4.320 0.000 0.000 0.257 100 K C -1.177 175.568 176.600 0.242 0.000 0.940 100 K CA -0.498 55.863 56.287 0.123 0.000 0.811 100 K CB 2.398 34.928 32.500 0.050 0.000 1.120 100 K HN 0.639 nan 8.250 nan 0.000 0.428 101 F N -1.278 118.701 119.950 0.048 0.000 2.650 101 F HA 0.537 5.064 4.527 0.000 0.000 0.310 101 F C 0.266 176.081 175.800 0.026 0.000 1.112 101 F CA -0.505 57.516 58.000 0.036 0.000 0.986 101 F CB 0.741 39.760 39.000 0.031 0.000 1.285 101 F HN 0.760 nan 8.300 nan 0.000 0.440 102 G N 1.904 110.773 108.800 0.114 0.000 2.611 102 G HA2 -0.263 3.697 3.960 0.000 0.000 0.301 102 G HA3 -0.263 3.697 3.960 0.000 0.000 0.301 102 G C 0.446 175.301 174.900 -0.075 0.000 1.233 102 G CA 0.270 45.387 45.100 0.029 0.000 0.993 102 G HN 1.242 nan 8.290 nan 0.000 0.553 103 S N -0.049 115.583 115.700 -0.112 0.000 2.583 103 S HA 0.510 4.980 4.470 0.000 0.000 0.239 103 S C 0.183 174.674 174.600 -0.182 0.000 0.966 103 S CA 0.361 58.495 58.200 -0.111 0.000 0.973 103 S CB 0.509 63.670 63.200 -0.066 0.000 0.794 103 S HN 0.699 nan 8.310 nan 0.000 0.463 104 V N 1.855 121.557 119.914 -0.353 0.000 2.581 104 V HA 0.475 4.596 4.120 0.000 0.000 0.303 104 V C -0.178 175.675 176.094 -0.402 0.000 1.041 104 V CA -0.782 61.255 62.300 -0.438 0.000 0.907 104 V CB 1.987 33.374 31.823 -0.726 0.000 0.994 104 V HN 0.293 nan 8.190 nan 0.000 0.442 105 E N 2.896 122.978 120.200 -0.196 0.000 2.216 105 E HA 0.376 4.726 4.350 0.000 0.000 0.260 105 E C -2.047 174.573 176.600 0.034 0.000 0.880 105 E CA -0.611 55.743 56.400 -0.076 0.000 0.765 105 E CB 1.524 31.193 29.700 -0.051 0.000 1.174 105 E HN 0.646 nan 8.360 nan 0.000 0.417 106 Y N 3.987 124.274 120.300 -0.022 0.000 2.342 106 Y HA 0.441 4.991 4.550 0.000 0.000 0.334 106 Y C -1.094 174.828 175.900 0.037 0.000 1.067 106 Y CA -0.587 57.534 58.100 0.036 0.000 1.128 106 Y CB 1.083 39.618 38.460 0.125 0.000 1.200 106 Y HN 0.341 nan 8.280 nan 0.000 0.464 107 K N 5.773 125.835 120.400 -0.563 0.000 2.413 107 K HA 0.601 4.922 4.320 0.000 0.000 0.257 107 K C -1.794 174.362 176.600 -0.741 0.000 0.946 107 K CA -0.987 55.011 56.287 -0.482 0.000 0.823 107 K CB 2.519 34.878 32.500 -0.234 0.000 1.109 107 K HN 0.504 nan 8.250 nan 0.000 0.427 108 V N 1.990 121.570 119.914 -0.557 0.000 2.735 108 V HA 0.655 4.775 4.120 0.000 0.000 0.310 108 V C -0.936 175.074 176.094 -0.140 0.000 1.061 108 V CA -0.653 61.430 62.300 -0.362 0.000 0.913 108 V CB 1.773 33.478 31.823 -0.198 0.000 1.005 108 V HN 0.913 nan 8.190 nan 0.000 0.428 109 A N 6.750 129.522 122.820 -0.079 0.000 2.450 109 A HA 0.590 4.910 4.320 0.000 0.000 0.255 109 A C -0.144 177.435 177.584 -0.009 0.000 1.096 109 A CA -0.157 51.857 52.037 -0.039 0.000 0.778 109 A CB -0.056 18.930 19.000 -0.023 0.000 1.031 109 A HN 0.902 nan 8.150 nan 0.000 0.494 110 L N 2.031 123.250 121.223 -0.006 0.000 2.456 110 L HA 0.384 4.725 4.340 0.000 0.000 0.257 110 L C 0.073 176.951 176.870 0.014 0.000 1.162 110 L CA -0.232 54.615 54.840 0.011 0.000 0.808 110 L CB 0.727 42.791 42.059 0.008 0.000 1.136 110 L HN 0.566 nan 8.230 nan 0.000 0.466 111 I N 0.276 120.858 120.570 0.020 0.000 2.460 111 I HA 0.136 4.306 4.170 0.000 0.000 0.298 111 I C -0.270 175.856 176.117 0.015 0.000 0.989 111 I CA -0.667 60.644 61.300 0.019 0.000 1.173 111 I CB 1.725 39.739 38.000 0.024 0.000 1.338 111 I HN 0.518 nan 8.210 nan 0.000 0.456 112 D N 7.300 127.708 120.400 0.014 0.000 2.412 112 D HA 0.069 4.709 4.640 0.000 0.000 0.257 112 D C -1.703 174.606 176.300 0.015 0.000 1.217 112 D CA -1.393 52.615 54.000 0.014 0.000 0.897 112 D CB 1.184 41.992 40.800 0.013 0.000 1.132 112 D HN 0.177 nan 8.370 nan 0.000 0.493 113 P HA -0.170 nan 4.420 nan 0.000 0.217 113 P C 1.074 178.387 177.300 0.022 0.000 1.151 113 P CA 1.104 64.213 63.100 0.014 0.000 0.849 113 P CB 0.208 31.918 31.700 0.016 0.000 0.787 114 S N -0.656 115.058 115.700 0.024 0.000 2.423 114 S HA -0.089 4.381 4.470 0.000 0.000 0.231 114 S C 1.979 176.593 174.600 0.023 0.000 1.014 114 S CA 1.176 59.391 58.200 0.025 0.000 0.965 114 S CB -0.874 62.340 63.200 0.023 0.000 0.785 114 S HN 0.179 nan 8.310 nan 0.000 0.495 115 A N 0.713 123.545 122.820 0.020 0.000 2.168 115 A HA 0.220 4.540 4.320 0.000 0.000 0.215 115 A C 0.856 178.452 177.584 0.022 0.000 1.152 115 A CA 0.365 52.414 52.037 0.020 0.000 0.716 115 A CB -0.380 18.631 19.000 0.018 0.000 0.794 115 A HN 0.435 nan 8.150 nan 0.000 0.465 116 I N -0.231 120.353 120.570 0.022 0.000 2.532 116 I HA 0.171 4.341 4.170 0.000 0.000 0.292 116 I C 0.911 177.044 176.117 0.027 0.000 1.014 116 I CA -0.825 60.489 61.300 0.023 0.000 1.340 116 I CB 0.928 38.940 38.000 0.019 0.000 1.422 116 I HN 0.257 nan 8.210 nan 0.000 0.528 117 R N 5.064 125.581 120.500 0.029 0.000 2.523 117 R HA -0.041 4.300 4.340 0.000 0.000 0.281 117 R C -0.166 176.156 176.300 0.037 0.000 0.969 117 R CA -0.268 55.851 56.100 0.032 0.000 1.093 117 R CB 0.424 30.744 30.300 0.033 0.000 0.917 117 R HN 0.402 nan 8.270 nan 0.000 0.408 118 K N 3.086 123.508 120.400 0.037 0.000 2.578 118 K HA -0.182 4.138 4.320 0.000 0.000 0.279 118 K C -0.107 176.523 176.600 0.051 0.000 0.983 118 K CA 0.711 57.023 56.287 0.042 0.000 1.078 118 K CB 0.246 32.768 32.500 0.036 0.000 0.852 118 K HN 0.583 nan 8.250 nan 0.000 0.490 119 E N 4.630 124.869 120.200 0.066 0.000 2.415 119 E HA 0.019 4.369 4.350 0.000 0.000 0.260 119 E C -1.985 174.653 176.600 0.063 0.000 1.016 119 E CA -1.066 55.385 56.400 0.085 0.000 0.924 119 E CB 0.260 30.033 29.700 0.122 0.000 0.961 119 E HN 0.223 nan 8.360 nan 0.000 0.459 120 P HA 0.160 nan 4.420 nan 0.000 0.274 120 P C -0.782 176.542 177.300 0.039 0.000 1.231 120 P CA -0.244 62.882 63.100 0.043 0.000 0.790 120 P CB 0.831 32.555 31.700 0.041 0.000 0.951 121 R N 1.249 121.764 120.500 0.025 0.000 2.457 121 R HA 0.482 4.822 4.340 0.000 0.000 0.284 121 R C 0.207 176.511 176.300 0.008 0.000 1.024 121 R CA -0.938 55.170 56.100 0.013 0.000 1.025 121 R CB 0.725 31.028 30.300 0.004 0.000 1.063 121 R HN 0.482 nan 8.270 nan 0.000 0.493 122 I N 4.885 125.453 120.570 -0.002 0.000 2.379 122 I HA 0.121 4.291 4.170 0.000 0.000 0.290 122 I C -1.461 174.638 176.117 -0.031 0.000 1.063 122 I CA -1.800 59.491 61.300 -0.014 0.000 1.351 122 I CB 0.722 38.710 38.000 -0.020 0.000 1.410 122 I HN 0.310 nan 8.210 nan 0.000 0.505 123 P HA 0.061 nan 4.420 nan 0.000 0.267 123 P C -0.647 176.606 177.300 -0.079 0.000 1.205 123 P CA -0.160 62.910 63.100 -0.050 0.000 0.765 123 P CB 0.623 32.295 31.700 -0.047 0.000 0.828 124 E N 2.671 122.824 120.200 -0.079 0.000 2.110 124 E HA 0.162 4.512 4.350 0.000 0.000 0.300 124 E C -0.061 176.459 176.600 -0.133 0.000 1.278 124 E CA -0.330 56.013 56.400 -0.095 0.000 1.365 124 E CB -0.234 29.425 29.700 -0.069 0.000 1.283 124 E HN 0.428 nan 8.360 nan 0.000 0.490 125 L N 2.065 123.181 121.223 -0.180 0.000 2.462 125 L HA 0.051 4.391 4.340 0.000 0.000 0.272 125 L C 0.578 177.305 176.870 -0.239 0.000 1.166 125 L CA 0.149 54.821 54.840 -0.281 0.000 0.880 125 L CB 0.225 42.115 42.059 -0.282 0.000 1.142 125 L HN 0.267 nan 8.230 nan 0.000 0.473 126 E N 4.925 124.972 120.200 -0.256 0.000 2.035 126 E HA 0.439 4.789 4.350 0.000 0.000 0.271 126 E C -1.322 175.236 176.600 -0.071 0.000 0.953 126 E CA -0.167 56.163 56.400 -0.116 0.000 0.777 126 E CB 0.485 30.164 29.700 -0.035 0.000 1.104 126 E HN 0.378 nan 8.360 nan 0.000 0.408 127 L N 6.645 127.848 121.223 -0.034 0.000 2.341 127 L HA 0.483 4.823 4.340 0.000 0.000 0.278 127 L C -1.338 175.579 176.870 0.077 0.000 1.005 127 L CA -1.734 53.141 54.840 0.058 0.000 0.818 127 L CB 1.899 44.004 42.059 0.076 0.000 1.259 127 L HN 0.526 nan 8.230 nan 0.000 0.418 128 P HA -0.001 nan 4.420 nan 0.000 0.222 128 P C 0.211 177.532 177.300 0.035 0.000 1.153 128 P CA 0.410 63.546 63.100 0.061 0.000 0.798 128 P CB 0.610 32.353 31.700 0.071 0.000 0.796 129 A N 0.435 123.295 122.820 0.067 0.000 2.304 129 A HA 0.553 4.873 4.320 0.000 0.000 0.323 129 A C -0.240 177.344 177.584 0.001 0.000 1.195 129 A CA -0.566 51.488 52.037 0.030 0.000 0.826 129 A CB 0.799 19.871 19.000 0.120 0.000 1.184 129 A HN 0.011 nan 8.150 nan 0.000 0.496 130 K N 2.774 123.127 120.400 -0.077 0.000 2.507 130 K HA 0.633 4.953 4.320 0.000 0.000 0.252 130 K C -1.941 174.603 176.600 -0.094 0.000 0.943 130 K CA -0.435 55.765 56.287 -0.145 0.000 0.808 130 K CB 0.909 33.340 32.500 -0.114 0.000 1.142 130 K HN 0.589 nan 8.250 nan 0.000 0.426 131 I N 3.988 124.442 120.570 -0.194 0.000 2.466 131 I HA 0.290 4.460 4.170 0.000 0.000 0.289 131 I C -0.917 175.043 176.117 -0.260 0.000 1.026 131 I CA -0.852 60.357 61.300 -0.151 0.000 1.078 131 I CB 2.104 39.819 38.000 -0.476 0.000 1.249 131 I HN 0.187 nan 8.210 nan 0.000 0.429 132 V N 7.271 127.096 119.914 -0.148 0.000 2.448 132 V HA 0.713 4.833 4.120 0.000 0.000 0.295 132 V C 0.061 176.088 176.094 -0.113 0.000 1.025 132 V CA -0.431 61.773 62.300 -0.159 0.000 0.859 132 V CB 1.401 33.161 31.823 -0.106 0.000 0.988 132 V HN 0.849 nan 8.190 nan 0.000 0.431 133 M N 1.812 121.337 119.600 -0.125 0.000 3.213 133 M HA 0.694 5.175 4.480 0.000 0.000 0.278 133 M C -1.369 174.914 176.300 -0.029 0.000 1.332 133 M CA -0.863 54.410 55.300 -0.045 0.000 0.810 133 M CB 1.918 34.526 32.600 0.013 0.000 1.676 133 M HN 0.435 nan 8.290 nan 0.000 0.463 134 D N 0.684 121.104 120.400 0.033 0.000 2.351 134 D HA 0.543 5.183 4.640 0.000 0.000 0.251 134 D C 1.003 177.359 176.300 0.094 0.000 1.137 134 D CA 0.492 54.524 54.000 0.054 0.000 0.879 134 D CB 1.828 42.669 40.800 0.069 0.000 1.181 134 D HN 0.718 nan 8.370 nan 0.000 0.448 135 A N 3.258 126.147 122.820 0.114 0.000 1.972 135 A HA -0.024 4.297 4.320 0.000 0.000 0.219 135 A C 2.055 179.799 177.584 0.266 0.000 1.169 135 A CA 1.579 53.758 52.037 0.236 0.000 0.635 135 A CB -0.874 18.338 19.000 0.354 0.000 0.810 135 A HN 0.701 nan 8.150 nan 0.000 0.446 136 G N -0.475 108.425 108.800 0.168 0.000 2.408 136 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 136 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 136 G C 1.446 176.407 174.900 0.102 0.000 1.150 136 G CA 1.241 46.416 45.100 0.124 0.000 0.776 136 G HN 0.563 nan 8.290 nan 0.000 0.542 137 E N 0.053 120.320 120.200 0.111 0.000 2.072 137 E HA -0.091 4.259 4.350 0.000 0.000 0.191 137 E C 1.952 178.543 176.600 -0.014 0.000 0.985 137 E CA 0.638 57.090 56.400 0.086 0.000 0.801 137 E CB -0.491 29.303 29.700 0.158 0.000 0.750 137 E HN 0.337 nan 8.360 nan 0.000 0.452 138 F N 1.346 121.237 119.950 -0.098 0.000 2.102 138 F HA -0.094 4.433 4.527 0.001 0.000 0.298 138 F C 2.151 177.881 175.800 -0.118 0.000 1.105 138 F CA 1.978 59.872 58.000 -0.176 0.000 1.239 138 F CB -0.266 38.712 39.000 -0.037 0.000 0.991 138 F HN -0.028 nan 8.300 nan 0.000 0.474 139 K N 0.476 120.914 120.400 0.063 0.000 2.063 139 K HA -0.232 4.088 4.320 0.000 0.000 0.208 139 K C 2.088 178.606 176.600 -0.137 0.000 1.048 139 K CA 1.862 58.138 56.287 -0.019 0.000 0.928 139 K CB -0.131 32.427 32.500 0.097 0.000 0.713 139 K HN 0.263 nan 8.250 nan 0.000 0.442 140 K N -0.184 120.146 120.400 -0.118 0.000 2.097 140 K HA -0.082 4.238 4.320 0.000 0.000 0.205 140 K C 2.132 178.613 176.600 -0.198 0.000 1.050 140 K CA 1.089 57.308 56.287 -0.113 0.000 0.938 140 K CB -0.099 32.371 32.500 -0.051 0.000 0.718 140 K HN 0.204 nan 8.250 nan 0.000 0.442 141 A N 1.595 124.181 122.820 -0.390 0.000 1.877 141 A HA -0.155 4.165 4.320 0.000 0.000 0.216 141 A C 2.035 179.398 177.584 -0.368 0.000 1.186 141 A CA 1.247 52.977 52.037 -0.512 0.000 0.620 141 A CB -0.428 17.861 19.000 -1.184 0.000 0.822 141 A HN 0.092 nan 8.150 nan 0.000 0.443 142 I N 0.052 120.352 120.570 -0.449 0.000 2.286 142 I HA -0.214 3.956 4.170 0.000 0.000 0.248 142 I C 2.889 178.905 176.117 -0.168 0.000 1.115 142 I CA 1.364 62.479 61.300 -0.308 0.000 1.392 142 I CB -1.648 36.133 38.000 -0.365 0.000 1.065 142 I HN 0.363 nan 8.210 nan 0.000 0.418 143 A N 0.872 123.602 122.820 -0.151 0.000 1.933 143 A HA -0.079 4.241 4.320 0.000 0.000 0.218 143 A C 2.575 180.118 177.584 -0.069 0.000 1.175 143 A CA 1.857 53.840 52.037 -0.091 0.000 0.628 143 A CB -0.656 18.301 19.000 -0.072 0.000 0.814 143 A HN 0.404 nan 8.150 nan 0.000 0.444 144 A N -0.143 122.633 122.820 -0.074 0.000 1.873 144 A HA 0.219 4.539 4.320 0.000 0.000 0.215 144 A C 2.506 180.070 177.584 -0.032 0.000 1.186 144 A CA 1.910 53.922 52.037 -0.041 0.000 0.616 144 A CB -1.024 17.961 19.000 -0.025 0.000 0.823 144 A HN 1.035 nan 8.150 nan 0.000 0.442 145 A N 0.042 122.835 122.820 -0.044 0.000 1.933 145 A HA -0.207 4.114 4.320 0.000 0.000 0.218 145 A C 1.786 179.359 177.584 -0.019 0.000 1.175 145 A CA 2.155 54.180 52.037 -0.020 0.000 0.628 145 A CB -0.738 18.255 19.000 -0.012 0.000 0.814 145 A HN 0.549 nan 8.150 nan 0.000 0.444 146 D N -0.514 119.865 120.400 -0.036 0.000 2.265 146 D HA -0.128 4.513 4.640 0.000 0.000 0.208 146 D C 1.763 178.048 176.300 -0.026 0.000 0.977 146 D CA 1.347 55.326 54.000 -0.034 0.000 0.871 146 D CB -0.111 40.660 40.800 -0.049 0.000 0.925 146 D HN 0.495 nan 8.370 nan 0.000 0.485 147 K N -0.590 119.796 120.400 -0.023 0.000 2.365 147 K HA 0.049 4.369 4.320 0.000 0.000 0.197 147 K C 1.252 177.846 176.600 -0.011 0.000 1.042 147 K CA 0.207 56.484 56.287 -0.017 0.000 0.987 147 K CB 0.593 33.084 32.500 -0.015 0.000 0.779 147 K HN 0.247 nan 8.250 nan 0.000 0.484 148 I N -0.767 119.798 120.570 -0.008 0.000 3.039 148 I HA 0.045 4.215 4.170 0.000 0.000 0.270 148 I C 1.012 177.127 176.117 -0.003 0.000 1.150 148 I CA 0.564 61.862 61.300 -0.003 0.000 1.448 148 I CB 0.267 38.268 38.000 0.002 0.000 1.197 148 I HN -0.120 nan 8.210 nan 0.000 0.450 149 S N 0.398 116.096 115.700 -0.002 0.000 2.656 149 S HA 0.285 4.755 4.470 0.000 0.000 0.273 149 S C -0.618 173.981 174.600 -0.002 0.000 1.168 149 S CA -0.387 57.813 58.200 -0.000 0.000 0.817 149 S CB 1.533 64.736 63.200 0.005 0.000 1.146 149 S HN 0.323 nan 8.310 nan 0.000 0.475 150 D N 0.385 120.785 120.400 -0.001 0.000 2.363 150 D HA 0.204 4.844 4.640 0.000 0.000 0.214 150 D C -0.052 176.254 176.300 0.011 0.000 1.093 150 D CA 0.128 54.128 54.000 -0.000 0.000 0.837 150 D CB 0.173 40.971 40.800 -0.003 0.000 0.948 150 D HN 0.469 nan 8.370 nan 0.000 0.507 151 Q N 0.045 119.854 119.800 0.014 0.000 2.389 151 Q HA 0.584 4.924 4.340 0.000 0.000 0.277 151 Q C -1.056 174.965 176.000 0.036 0.000 1.082 151 Q CA -1.128 54.686 55.803 0.019 0.000 0.810 151 Q CB 3.434 32.170 28.738 -0.002 0.000 1.374 151 Q HN 0.087 nan 8.270 nan 0.000 0.422 152 V N -1.348 118.602 119.914 0.060 0.000 2.925 152 V HA 0.686 4.806 4.120 0.000 0.000 0.311 152 V C -0.798 175.375 176.094 0.131 0.000 1.104 152 V CA -0.938 61.434 62.300 0.120 0.000 0.954 152 V CB 1.798 33.753 31.823 0.220 0.000 1.022 152 V HN 0.733 nan 8.190 nan 0.000 0.427 153 I N 3.178 123.855 120.570 0.178 0.000 2.359 153 I HA 0.468 4.639 4.170 0.000 0.000 0.294 153 I C -0.676 175.719 176.117 0.464 0.000 0.987 153 I CA -0.206 61.209 61.300 0.191 0.000 1.225 153 I CB 1.442 39.502 38.000 0.100 0.000 1.366 153 I HN 0.553 nan 8.210 nan 0.000 0.466 154 F N 5.810 125.900 119.950 0.233 0.000 2.415 154 F HA 0.544 5.072 4.527 0.001 0.000 0.348 154 F C 0.375 176.327 175.800 0.253 0.000 1.119 154 F CA -0.847 57.339 58.000 0.310 0.000 1.069 154 F CB 1.500 40.871 39.000 0.618 0.000 1.124 154 F HN 0.390 nan 8.300 nan 0.000 0.472 155 R N 2.552 123.232 120.500 0.301 0.000 2.574 155 R HA 0.517 4.857 4.340 0.000 0.000 0.288 155 R C -1.630 174.863 176.300 0.322 0.000 1.004 155 R CA -0.391 55.858 56.100 0.249 0.000 0.895 155 R CB 2.221 32.584 30.300 0.105 0.000 1.191 155 R HN 0.646 nan 8.270 nan 0.000 0.444 156 S N 2.376 118.297 115.700 0.368 0.000 2.536 156 S HA 0.651 5.121 4.470 0.000 0.000 0.287 156 S C -1.716 173.076 174.600 0.321 0.000 1.101 156 S CA -0.500 57.971 58.200 0.451 0.000 0.950 156 S CB 1.435 64.952 63.200 0.527 0.000 1.056 156 S HN 0.794 nan 8.310 nan 0.000 0.481 157 D N 1.653 122.276 120.400 0.372 0.000 2.865 157 D HA 0.277 4.917 4.640 0.000 0.000 0.343 157 D C 0.073 176.558 176.300 0.309 0.000 1.372 157 D CA -0.674 53.471 54.000 0.242 0.000 0.862 157 D CB -0.001 40.889 40.800 0.152 0.000 1.425 157 D HN 0.385 nan 8.370 nan 0.000 0.501 158 K N -0.539 119.973 120.400 0.188 0.000 2.280 158 K HA -0.073 4.247 4.320 0.000 0.000 0.202 158 K C 0.956 177.718 176.600 0.270 0.000 1.047 158 K CA 1.177 57.582 56.287 0.196 0.000 0.942 158 K CB -0.040 32.521 32.500 0.102 0.000 0.739 158 K HN 0.416 nan 8.250 nan 0.000 0.457 159 E N 0.154 120.488 120.200 0.223 0.000 2.502 159 E HA 0.048 4.398 4.350 0.000 0.000 0.194 159 E C 0.570 177.315 176.600 0.242 0.000 1.062 159 E CA 0.040 56.555 56.400 0.193 0.000 0.867 159 E CB 0.434 30.205 29.700 0.118 0.000 0.888 159 E HN 0.390 nan 8.360 nan 0.000 0.510 160 G N 1.102 110.056 108.800 0.257 0.000 2.318 160 G HA2 -0.118 3.842 3.960 0.000 0.000 0.367 160 G HA3 -0.118 3.842 3.960 0.000 0.000 0.367 160 G C -1.754 173.158 174.900 0.020 0.000 1.260 160 G CA -0.827 44.232 45.100 -0.068 0.000 1.055 160 G HN 0.087 nan 8.290 nan 0.000 0.484 161 F N 1.884 121.698 119.950 -0.226 0.000 2.482 161 F HA 0.870 5.397 4.527 0.000 0.000 0.331 161 F C 0.284 176.129 175.800 0.074 0.000 1.115 161 F CA -1.037 56.928 58.000 -0.059 0.000 0.955 161 F CB 1.461 40.374 39.000 -0.144 0.000 1.136 161 F HN 0.612 nan 8.300 nan 0.000 0.452 162 R N 6.466 126.632 120.500 -0.556 0.000 2.750 162 R HA 0.687 5.028 4.340 0.000 0.000 0.281 162 R C -1.527 174.426 176.300 -0.578 0.000 0.972 162 R CA -1.065 54.755 56.100 -0.466 0.000 0.912 162 R CB 2.685 32.828 30.300 -0.262 0.000 1.187 162 R HN 0.643 nan 8.270 nan 0.000 0.464 163 I N 2.150 122.574 120.570 -0.242 0.000 2.439 163 I HA 0.272 4.442 4.170 0.000 0.000 0.285 163 I C -0.545 175.602 176.117 0.050 0.000 1.021 163 I CA -0.450 60.803 61.300 -0.078 0.000 1.091 163 I CB 1.985 39.924 38.000 -0.102 0.000 1.242 163 I HN 0.480 nan 8.210 nan 0.000 0.439 164 E N 5.425 125.677 120.200 0.086 0.000 2.238 164 E HA 0.826 5.176 4.350 0.000 0.000 0.267 164 E C -1.044 175.598 176.600 0.070 0.000 0.887 164 E CA -0.998 55.438 56.400 0.059 0.000 0.769 164 E CB 2.878 32.595 29.700 0.029 0.000 1.187 164 E HN 0.605 nan 8.360 nan 0.000 0.416 165 A N 2.671 125.518 122.820 0.045 0.000 2.422 165 A HA 0.609 4.929 4.320 0.000 0.000 0.302 165 A C -1.087 176.509 177.584 0.019 0.000 1.041 165 A CA -0.837 51.221 52.037 0.035 0.000 0.708 165 A CB 1.209 20.228 19.000 0.032 0.000 1.257 165 A HN 0.508 nan 8.150 nan 0.000 0.414 166 K N 1.135 121.542 120.400 0.013 0.000 2.378 166 K HA 0.649 4.969 4.320 0.000 0.000 0.252 166 K C 0.127 176.729 176.600 0.003 0.000 0.931 166 K CA -0.519 55.772 56.287 0.006 0.000 0.794 166 K CB 2.616 35.117 32.500 0.003 0.000 1.181 166 K HN 0.854 nan 8.250 nan 0.000 0.425 167 G N 0.382 109.183 108.800 0.001 0.000 3.075 167 G HA2 0.118 4.078 3.960 0.000 0.000 0.253 167 G HA3 0.118 4.078 3.960 0.000 0.000 0.253 167 G C -0.046 174.852 174.900 -0.002 0.000 1.353 167 G CA -0.389 44.711 45.100 -0.001 0.000 1.051 167 G HN 0.524 nan 8.290 nan 0.000 0.553 168 D N -0.857 119.541 120.400 -0.003 0.000 2.097 168 D HA -0.125 4.515 4.640 0.000 0.000 0.195 168 D C 2.412 178.710 176.300 -0.003 0.000 0.989 168 D CA 2.202 56.200 54.000 -0.003 0.000 0.827 168 D CB 0.091 40.889 40.800 -0.004 0.000 0.966 168 D HN 0.247 nan 8.370 nan 0.000 0.456 169 V N -1.669 118.243 119.914 -0.003 0.000 3.477 169 V HA 0.212 4.332 4.120 0.000 0.000 0.297 169 V C -0.509 175.584 176.094 -0.002 0.000 1.433 169 V CA -0.244 62.054 62.300 -0.002 0.000 1.052 169 V CB 0.411 32.233 31.823 -0.003 0.000 0.895 169 V HN -0.066 nan 8.190 nan 0.000 0.438 170 D N 0.349 120.748 120.400 -0.001 0.000 2.559 170 D HA 0.772 5.412 4.640 0.000 0.000 0.250 170 D C -0.460 175.841 176.300 0.001 0.000 1.135 170 D CA 0.158 54.157 54.000 -0.000 0.000 0.955 170 D CB 1.735 42.535 40.800 -0.000 0.000 1.442 170 D HN 0.430 nan 8.370 nan 0.000 0.471 171 S N -1.115 114.587 115.700 0.003 0.000 2.588 171 S HA 0.735 5.205 4.470 0.000 0.000 0.269 171 S C -1.302 173.304 174.600 0.009 0.000 1.157 171 S CA -0.982 57.222 58.200 0.005 0.000 0.824 171 S CB 1.166 64.368 63.200 0.003 0.000 1.126 171 S HN 0.793 nan 8.310 nan 0.000 0.464 172 I N 1.000 121.579 120.570 0.015 0.000 2.692 172 I HA 0.714 4.885 4.170 0.000 0.000 0.293 172 I C -1.930 174.206 176.117 0.032 0.000 1.200 172 I CA -0.830 60.484 61.300 0.023 0.000 1.036 172 I CB 1.979 39.994 38.000 0.025 0.000 1.258 172 I HN 0.677 nan 8.210 nan 0.000 0.421 173 V N 7.292 127.228 119.914 0.038 0.000 2.525 173 V HA 0.395 4.515 4.120 0.000 0.000 0.299 173 V C -0.907 175.234 176.094 0.079 0.000 1.034 173 V CA -0.576 61.747 62.300 0.038 0.000 0.863 173 V CB 1.690 33.509 31.823 -0.007 0.000 0.999 173 V HN 0.530 nan 8.190 nan 0.000 0.423 174 F N 5.136 125.051 119.950 -0.059 0.000 2.436 174 F HA 0.675 5.203 4.527 0.001 0.000 0.340 174 F C -0.411 175.368 175.800 -0.035 0.000 1.113 174 F CA -0.023 57.943 58.000 -0.056 0.000 1.022 174 F CB 0.780 39.721 39.000 -0.098 0.000 1.128 174 F HN 0.677 nan 8.300 nan 0.000 0.466 175 H N 7.468 126.013 119.070 -0.875 0.000 2.947 175 H HA 0.494 5.051 4.556 0.000 0.000 0.354 175 H C -1.757 173.140 175.328 -0.718 0.000 1.085 175 H CA -1.085 54.554 56.048 -0.681 0.000 1.253 175 H CB 1.651 31.211 29.762 -0.337 0.000 1.757 175 H HN 0.772 nan 8.280 nan 0.000 0.523 176 M N 3.980 123.148 119.600 -0.720 0.000 2.327 176 M HA 0.180 4.660 4.480 0.000 0.000 0.298 176 M C -0.069 175.900 176.300 -0.552 0.000 1.065 176 M CA -0.861 54.066 55.300 -0.622 0.000 0.916 176 M CB 2.363 34.758 32.600 -0.342 0.000 1.630 176 M HN 0.701 nan 8.290 nan 0.000 0.442 177 T N -2.243 111.998 114.554 -0.521 0.000 2.816 177 T HA 0.209 4.559 4.350 0.000 0.000 0.282 177 T C 0.956 175.506 174.700 -0.249 0.000 0.993 177 T CA -0.536 61.375 62.100 -0.316 0.000 0.994 177 T CB 1.234 69.975 68.868 -0.212 0.000 1.025 177 T HN 0.848 nan 8.240 nan 0.000 0.529 178 E N -0.088 120.034 120.200 -0.129 0.000 2.097 178 E HA -0.237 4.114 4.350 0.000 0.000 0.196 178 E C 2.008 178.608 176.600 -0.000 0.000 1.000 178 E CA 1.762 58.169 56.400 0.011 0.000 0.804 178 E CB -0.509 29.342 29.700 0.251 0.000 0.740 178 E HN 0.790 nan 8.360 nan 0.000 0.454 179 T N -0.347 114.196 114.554 -0.019 0.000 2.915 179 T HA -0.119 4.232 4.350 0.000 0.000 0.269 179 T C 1.373 176.048 174.700 -0.043 0.000 1.071 179 T CA 1.513 63.601 62.100 -0.019 0.000 1.132 179 T CB -0.144 68.711 68.868 -0.021 0.000 0.878 179 T HN 0.285 nan 8.240 nan 0.000 0.479 180 E N -0.113 120.036 120.200 -0.085 0.000 2.299 180 E HA 0.142 4.492 4.350 0.000 0.000 0.193 180 E C 0.335 176.897 176.600 -0.064 0.000 0.998 180 E CA 0.084 56.431 56.400 -0.087 0.000 0.851 180 E CB 0.147 29.760 29.700 -0.145 0.000 0.795 180 E HN 0.474 nan 8.360 nan 0.000 0.492 181 L N 0.806 121.984 121.223 -0.074 0.000 2.439 181 L HA 0.173 4.513 4.340 0.000 0.000 0.261 181 L C 1.484 178.348 176.870 -0.010 0.000 1.153 181 L CA -0.295 54.516 54.840 -0.048 0.000 0.808 181 L CB 0.840 42.843 42.059 -0.093 0.000 1.126 181 L HN -0.008 nan 8.230 nan 0.000 0.460 182 I N -0.140 120.426 120.570 -0.008 0.000 2.286 182 I HA -0.076 4.094 4.170 0.000 0.000 0.245 182 I C 0.808 176.932 176.117 0.011 0.000 1.104 182 I CA 1.200 62.498 61.300 -0.003 0.000 1.397 182 I CB 0.117 38.108 38.000 -0.015 0.000 1.072 182 I HN 0.644 nan 8.210 nan 0.000 0.417 183 E N -0.058 120.156 120.200 0.023 0.000 2.352 183 E HA 0.384 4.734 4.350 0.000 0.000 0.280 183 E C -1.789 174.896 176.600 0.142 0.000 0.930 183 E CA -0.592 55.838 56.400 0.050 0.000 0.765 183 E CB 2.340 32.041 29.700 0.002 0.000 1.219 183 E HN -0.088 nan 8.360 nan 0.000 0.434 184 F N 4.479 124.397 119.950 -0.053 0.000 2.622 184 F HA 0.310 4.837 4.527 0.000 0.000 0.318 184 F C -0.675 175.109 175.800 -0.028 0.000 1.135 184 F CA -0.846 57.124 58.000 -0.050 0.000 1.015 184 F CB 1.490 40.475 39.000 -0.025 0.000 1.275 184 F HN 0.522 nan 8.300 nan 0.000 0.457 185 N N 2.720 121.053 118.700 -0.612 0.000 2.236 185 N HA 0.190 4.931 4.740 0.000 0.000 0.196 185 N C 1.171 176.270 175.510 -0.685 0.000 1.114 185 N CA 0.566 53.322 53.050 -0.491 0.000 0.859 185 N CB 0.450 38.775 38.487 -0.270 0.000 0.982 185 N HN 1.190 nan 8.380 nan 0.000 0.493 186 G N -0.388 107.501 108.800 -1.518 0.000 2.168 186 G HA2 -0.230 3.731 3.960 0.000 0.000 0.257 186 G HA3 -0.230 3.731 3.960 0.000 0.000 0.257 186 G C 0.460 175.138 174.900 -0.369 0.000 0.997 186 G CA 0.279 44.841 45.100 -0.897 0.000 0.708 186 G HN 0.773 nan 8.290 nan 0.000 0.520 187 G N -0.475 108.117 108.800 -0.347 0.000 2.491 187 G HA2 0.448 4.408 3.960 0.000 0.000 0.238 187 G HA3 0.448 4.408 3.960 0.000 0.000 0.238 187 G C 0.037 174.951 174.900 0.023 0.000 1.277 187 G CA -0.170 44.868 45.100 -0.103 0.000 0.851 187 G HN 0.515 nan 8.290 nan 0.000 0.573 188 E N 0.156 120.388 120.200 0.053 0.000 2.167 188 E HA 0.524 4.874 4.350 0.000 0.000 0.284 188 E C 0.063 176.736 176.600 0.121 0.000 1.016 188 E CA -0.147 56.311 56.400 0.097 0.000 0.817 188 E CB 1.454 31.195 29.700 0.070 0.000 1.080 188 E HN 0.637 nan 8.360 nan 0.000 0.397 189 A N 3.965 126.885 122.820 0.166 0.000 2.605 189 A HA 0.692 5.012 4.320 0.000 0.000 0.294 189 A C -1.188 176.524 177.584 0.213 0.000 1.062 189 A CA -0.734 51.417 52.037 0.189 0.000 0.682 189 A CB 1.895 21.034 19.000 0.232 0.000 1.278 189 A HN 0.575 nan 8.150 nan 0.000 0.410 190 R N 1.101 121.712 120.500 0.185 0.000 2.542 190 R HA 0.627 4.967 4.340 0.000 0.000 0.284 190 R C -1.693 174.672 176.300 0.109 0.000 1.167 190 R CA 0.023 56.223 56.100 0.167 0.000 1.000 190 R CB 1.655 32.016 30.300 0.101 0.000 1.229 190 R HN 0.833 nan 8.270 nan 0.000 0.416 191 S N 3.664 119.430 115.700 0.110 0.000 2.588 191 S HA 0.546 5.017 4.470 0.000 0.000 0.275 191 S C -1.273 173.087 174.600 -0.400 0.000 1.130 191 S CA -0.756 57.349 58.200 -0.159 0.000 0.855 191 S CB 2.129 65.234 63.200 -0.159 0.000 1.116 191 S HN 0.666 nan 8.310 nan 0.000 0.472 192 M N 2.369 121.564 119.600 -0.675 0.000 2.436 192 M HA 0.731 5.211 4.480 0.000 0.000 0.331 192 M C -2.088 173.623 176.300 -0.982 0.000 1.135 192 M CA -0.323 54.632 55.300 -0.576 0.000 0.987 192 M CB 0.746 33.182 32.600 -0.273 0.000 1.687 192 M HN 0.665 nan 8.290 nan 0.000 0.445 193 F N 0.467 120.316 119.950 -0.168 0.000 2.629 193 F HA 0.465 4.992 4.527 -0.000 0.000 0.316 193 F C -0.036 175.700 175.800 -0.106 0.000 1.081 193 F CA -0.978 56.918 58.000 -0.173 0.000 0.954 193 F CB 2.007 40.820 39.000 -0.311 0.000 1.337 193 F HN 0.489 nan 8.300 nan 0.000 0.474 194 S N 0.540 116.327 115.700 0.145 0.000 2.505 194 S HA 0.230 4.700 4.470 0.000 0.000 0.276 194 S C 0.710 175.357 174.600 0.077 0.000 1.274 194 S CA -0.588 57.672 58.200 0.100 0.000 1.053 194 S CB 0.841 64.131 63.200 0.150 0.000 0.919 194 S HN 0.494 nan 8.310 nan 0.000 0.490 195 V N 4.875 124.813 119.914 0.040 0.000 2.427 195 V HA -0.101 4.020 4.120 0.000 0.000 0.248 195 V C 2.131 178.191 176.094 -0.057 0.000 1.051 195 V CA 1.910 64.211 62.300 0.002 0.000 1.048 195 V CB -0.674 31.146 31.823 -0.005 0.000 0.666 195 V HN 0.825 nan 8.190 nan 0.000 0.456 196 D N -0.554 119.812 120.400 -0.055 0.000 2.116 196 D HA -0.223 4.417 4.640 0.000 0.000 0.193 196 D C 2.063 178.191 176.300 -0.288 0.000 0.998 196 D CA 1.860 55.771 54.000 -0.149 0.000 0.836 196 D CB -0.248 40.465 40.800 -0.146 0.000 0.951 196 D HN 0.530 nan 8.370 nan 0.000 0.449 197 Y N 0.894 120.986 120.300 -0.347 0.000 2.200 197 Y HA -0.060 4.491 4.550 0.001 0.000 0.290 197 Y C 2.586 177.786 175.900 -1.167 0.000 1.137 197 Y CA 0.576 58.251 58.100 -0.708 0.000 1.163 197 Y CB -0.395 37.692 38.460 -0.621 0.000 0.988 197 Y HN -0.078 nan 8.280 nan 0.000 0.518 198 L N -0.030 120.895 121.223 -0.497 0.000 2.046 198 L HA -0.269 4.072 4.340 0.000 0.000 0.208 198 L C 2.485 179.268 176.870 -0.145 0.000 1.077 198 L CA 1.640 56.338 54.840 -0.237 0.000 0.747 198 L CB -0.491 41.611 42.059 0.071 0.000 0.896 198 L HN 0.156 nan 8.230 nan 0.000 0.432 199 K N 0.205 120.496 120.400 -0.182 0.000 2.057 199 K HA -0.249 4.071 4.320 0.000 0.000 0.207 199 K C 2.091 178.602 176.600 -0.147 0.000 1.049 199 K CA 1.541 57.751 56.287 -0.129 0.000 0.931 199 K CB 0.091 32.514 32.500 -0.128 0.000 0.714 199 K HN 0.059 nan 8.250 nan 0.000 0.440 200 E N 0.402 120.441 120.200 -0.269 0.000 2.077 200 E HA -0.145 4.205 4.350 0.000 0.000 0.193 200 E C 1.616 178.131 176.600 -0.142 0.000 0.989 200 E CA 1.571 57.828 56.400 -0.239 0.000 0.800 200 E CB -0.321 29.171 29.700 -0.346 0.000 0.746 200 E HN 0.396 nan 8.360 nan 0.000 0.452 201 F N -0.347 119.425 119.950 -0.298 0.000 2.095 201 F HA -0.276 4.252 4.527 0.001 0.000 0.298 201 F C 2.413 178.053 175.800 -0.266 0.000 1.104 201 F CA 0.570 58.276 58.000 -0.490 0.000 1.232 201 F CB -0.402 38.414 39.000 -0.307 0.000 0.987 201 F HN 0.151 nan 8.300 nan 0.000 0.475 202 C N 0.426 119.793 119.300 0.112 0.000 2.466 202 C HA -0.107 4.354 4.460 0.000 0.000 0.283 202 C C 2.309 177.287 174.990 -0.019 0.000 1.472 202 C CA 0.476 59.532 59.018 0.063 0.000 1.765 202 C CB -1.331 26.517 27.740 0.179 0.000 1.724 202 C HN 0.371 nan 8.230 nan 0.000 0.560 203 K N 1.052 121.432 120.400 -0.033 0.000 2.280 203 K HA -0.087 4.233 4.320 0.000 0.000 0.202 203 K C 1.620 178.202 176.600 -0.030 0.000 1.047 203 K CA 1.349 57.619 56.287 -0.028 0.000 0.942 203 K CB -0.037 32.444 32.500 -0.032 0.000 0.739 203 K HN 0.613 nan 8.250 nan 0.000 0.457 204 V N -3.107 116.768 119.914 -0.065 0.000 3.647 204 V HA 0.354 4.474 4.120 0.000 0.000 0.279 204 V C 0.405 176.443 176.094 -0.094 0.000 1.314 204 V CA -0.284 61.976 62.300 -0.067 0.000 1.125 204 V CB -0.072 31.713 31.823 -0.064 0.000 0.907 204 V HN 0.067 nan 8.190 nan 0.000 0.434 205 A N -0.404 122.353 122.820 -0.105 0.000 2.350 205 A HA 1.010 5.330 4.320 0.000 0.000 0.318 205 A C 0.126 177.737 177.584 0.045 0.000 1.132 205 A CA -0.071 51.948 52.037 -0.030 0.000 0.811 205 A CB 1.554 20.537 19.000 -0.030 0.000 1.313 205 A HN 1.010 nan 8.150 nan 0.000 0.454 206 G N -0.996 107.853 108.800 0.081 0.000 2.606 206 G HA2 0.514 4.475 3.960 0.000 0.000 0.300 206 G HA3 0.514 4.475 3.960 0.000 0.000 0.300 206 G C -0.689 174.260 174.900 0.082 0.000 1.360 206 G CA -0.305 44.838 45.100 0.072 0.000 0.783 206 G HN 0.910 nan 8.290 nan 0.000 0.484 207 S N -0.679 115.060 115.700 0.064 0.000 2.552 207 S HA 0.394 4.864 4.470 0.000 0.000 0.289 207 S C 1.461 176.091 174.600 0.051 0.000 1.304 207 S CA 1.609 59.845 58.200 0.059 0.000 1.063 207 S CB 0.813 64.039 63.200 0.044 0.000 0.848 207 S HN 2.292 nan 8.310 nan 0.000 0.499 208 G N 2.691 111.521 108.800 0.049 0.000 2.234 208 G HA2 -0.181 3.779 3.960 0.000 0.000 0.235 208 G HA3 -0.181 3.779 3.960 0.000 0.000 0.235 208 G C -0.373 174.553 174.900 0.042 0.000 0.997 208 G CA -0.155 44.968 45.100 0.038 0.000 0.623 208 G HN 0.644 nan 8.290 nan 0.000 0.514 209 D N 0.469 120.908 120.400 0.064 0.000 2.210 209 D HA 0.546 5.186 4.640 0.000 0.000 0.249 209 D C 0.149 176.492 176.300 0.072 0.000 1.062 209 D CA -0.347 53.700 54.000 0.079 0.000 0.891 209 D CB 2.103 42.979 40.800 0.126 0.000 1.186 209 D HN 0.209 nan 8.370 nan 0.000 0.432 210 L N 2.220 123.468 121.223 0.041 0.000 2.334 210 L HA 0.401 4.741 4.340 0.000 0.000 0.277 210 L C -1.125 175.702 176.870 -0.072 0.000 1.075 210 L CA -0.490 54.341 54.840 -0.014 0.000 0.804 210 L CB 1.110 43.150 42.059 -0.031 0.000 1.174 210 L HN 0.232 nan 8.230 nan 0.000 0.438 211 L N 3.759 124.872 121.223 -0.183 0.000 2.409 211 L HA 0.623 4.963 4.340 0.000 0.000 0.272 211 L C -0.877 175.747 176.870 -0.410 0.000 0.980 211 L CA 0.145 54.727 54.840 -0.431 0.000 0.826 211 L CB 2.073 43.767 42.059 -0.608 0.000 1.268 211 L HN 0.625 nan 8.230 nan 0.000 0.407 212 T N 6.530 120.820 114.554 -0.439 0.000 2.786 212 T HA 0.612 4.963 4.350 0.000 0.000 0.283 212 T C -0.176 174.199 174.700 -0.542 0.000 0.992 212 T CA -0.087 61.757 62.100 -0.427 0.000 0.954 212 T CB 0.629 69.301 68.868 -0.326 0.000 0.934 212 T HN 0.440 nan 8.240 nan 0.000 0.440 213 I N 3.907 124.134 120.570 -0.572 0.000 2.336 213 I HA 0.326 4.496 4.170 0.000 0.000 0.292 213 I C 0.056 175.882 176.117 -0.485 0.000 0.991 213 I CA -0.879 60.128 61.300 -0.488 0.000 1.227 213 I CB 0.954 38.652 38.000 -0.503 0.000 1.366 213 I HN 0.495 nan 8.210 nan 0.000 0.466 214 H N 6.733 125.738 119.070 -0.109 0.000 2.551 214 H HA 0.490 5.046 4.556 0.000 0.000 0.321 214 H C -1.050 174.296 175.328 0.030 0.000 1.028 214 H CA -0.661 55.358 56.048 -0.049 0.000 1.215 214 H CB 2.269 31.992 29.762 -0.064 0.000 1.414 214 H HN 0.315 nan 8.280 nan 0.000 0.480 215 L N 2.573 123.898 121.223 0.170 0.000 2.381 215 L HA 0.685 5.026 4.340 0.000 0.000 0.268 215 L C -0.036 176.992 176.870 0.264 0.000 0.997 215 L CA -0.236 54.761 54.840 0.262 0.000 0.818 215 L CB 2.103 44.362 42.059 0.333 0.000 1.310 215 L HN 0.723 nan 8.230 nan 0.000 0.416 216 G N 1.217 110.214 108.800 0.328 0.000 3.176 216 G HA2 0.576 4.537 3.960 0.000 0.000 0.272 216 G HA3 0.576 4.537 3.960 0.000 0.000 0.272 216 G C -1.363 173.710 174.900 0.290 0.000 1.349 216 G CA -0.510 44.792 45.100 0.337 0.000 0.953 216 G HN 0.465 nan 8.290 nan 0.000 0.559 217 T N 1.783 116.454 114.554 0.194 0.000 2.772 217 T HA 0.373 4.723 4.350 0.000 0.000 0.288 217 T C -0.009 174.664 174.700 -0.045 0.000 0.994 217 T CA -0.261 61.882 62.100 0.071 0.000 0.951 217 T CB 0.626 69.511 68.868 0.028 0.000 0.933 217 T HN 0.567 nan 8.240 nan 0.000 0.447 218 N N 1.894 120.574 118.700 -0.033 0.000 2.754 218 N HA -0.174 4.567 4.740 0.000 0.000 0.248 218 N C -0.937 174.555 175.510 -0.031 0.000 1.093 218 N CA 0.933 53.930 53.050 -0.088 0.000 0.699 218 N CB -1.389 37.017 38.487 -0.136 0.000 1.016 218 N HN 0.733 nan 8.380 nan 0.000 0.552 219 Y N -0.646 119.695 120.300 0.069 0.000 2.570 219 Y HA 0.434 4.984 4.550 0.000 0.000 0.345 219 Y C -2.056 173.973 175.900 0.215 0.000 1.014 219 Y CA -2.394 55.773 58.100 0.112 0.000 1.063 219 Y CB 2.336 40.863 38.460 0.112 0.000 1.272 219 Y HN -0.174 nan 8.280 nan 0.000 0.477 220 P HA -0.010 nan 4.420 nan 0.000 0.269 220 P C -1.139 176.316 177.300 0.259 0.000 1.209 220 P CA -0.009 63.281 63.100 0.316 0.000 0.776 220 P CB 0.894 32.688 31.700 0.156 0.000 0.876 221 V N 4.038 124.024 119.914 0.121 0.000 2.539 221 V HA 0.378 4.498 4.120 0.000 0.000 0.292 221 V C -0.114 175.966 176.094 -0.024 0.000 1.045 221 V CA -0.632 61.659 62.300 -0.015 0.000 0.945 221 V CB 0.781 32.344 31.823 -0.434 0.000 0.993 221 V HN 0.390 nan 8.190 nan 0.000 0.464 222 R N 6.134 126.651 120.500 0.028 0.000 2.338 222 R HA 0.580 4.921 4.340 0.000 0.000 0.317 222 R C -1.250 175.037 176.300 -0.022 0.000 0.968 222 R CA -0.499 55.614 56.100 0.022 0.000 0.849 222 R CB 1.373 31.716 30.300 0.071 0.000 1.128 222 R HN 0.642 nan 8.270 nan 0.000 0.448 223 L N 4.059 125.235 121.223 -0.077 0.000 2.337 223 L HA 0.375 4.715 4.340 0.000 0.000 0.269 223 L C -0.630 176.089 176.870 -0.253 0.000 1.018 223 L CA -0.896 53.795 54.840 -0.249 0.000 0.876 223 L CB 1.720 43.694 42.059 -0.141 0.000 1.236 223 L HN 0.317 nan 8.230 nan 0.000 0.436 224 V N 3.438 123.174 119.914 -0.297 0.000 2.320 224 V HA 0.295 4.416 4.120 0.000 0.000 0.265 224 V C -0.049 175.881 176.094 -0.273 0.000 1.048 224 V CA -0.193 62.001 62.300 -0.177 0.000 0.865 224 V CB 0.229 32.011 31.823 -0.067 0.000 1.043 224 V HN 0.334 nan 8.190 nan 0.000 0.474 225 F N 2.520 122.411 119.950 -0.099 0.000 2.394 225 F HA 0.468 4.996 4.527 0.001 0.000 0.340 225 F C 0.842 176.598 175.800 -0.073 0.000 1.105 225 F CA -0.503 57.452 58.000 -0.075 0.000 1.124 225 F CB 1.205 40.183 39.000 -0.036 0.000 1.145 225 F HN 0.421 nan 8.300 nan 0.000 0.505 226 E N 4.528 124.799 120.200 0.118 0.000 2.114 226 E HA 0.489 4.839 4.350 0.000 0.000 0.266 226 E C -0.975 175.662 176.600 0.062 0.000 0.896 226 E CA -0.386 56.043 56.400 0.049 0.000 0.750 226 E CB 1.498 31.203 29.700 0.007 0.000 1.121 226 E HN 0.469 nan 8.360 nan 0.000 0.413 227 L N 1.202 122.445 121.223 0.033 0.000 2.286 227 L HA 0.502 4.842 4.340 0.000 0.000 0.265 227 L C 0.084 176.945 176.870 -0.014 0.000 1.012 227 L CA -1.477 53.373 54.840 0.017 0.000 0.818 227 L CB 1.573 43.632 42.059 -0.001 0.000 1.337 227 L HN 0.231 nan 8.230 nan 0.000 0.438 228 V N 1.260 121.166 119.914 -0.015 0.000 6.016 228 V HA -0.209 3.911 4.120 0.000 0.000 0.265 228 V C 1.110 177.188 176.094 -0.027 0.000 0.621 228 V CA 1.001 63.285 62.300 -0.027 0.000 0.592 228 V CB -2.138 29.655 31.823 -0.050 0.000 0.298 228 V HN 1.263 nan 8.190 nan 0.000 0.615 229 G N 0.369 109.161 108.800 -0.013 0.000 2.225 229 G HA2 0.119 4.079 3.960 0.000 0.000 0.267 229 G HA3 0.119 4.079 3.960 0.000 0.000 0.267 229 G C 1.643 176.533 174.900 -0.016 0.000 1.024 229 G CA 0.841 45.933 45.100 -0.012 0.000 0.784 229 G HN 2.761 nan 8.290 nan 0.000 0.507 230 G N -1.337 107.455 108.800 -0.015 0.000 2.153 230 G HA2 -0.339 3.622 3.960 0.000 0.000 0.252 230 G HA3 -0.339 3.622 3.960 0.000 0.000 0.252 230 G C 1.115 175.995 174.900 -0.034 0.000 0.994 230 G CA 1.300 46.389 45.100 -0.018 0.000 0.698 230 G HN 0.922 nan 8.290 nan 0.000 0.521 231 R N -0.089 120.381 120.500 -0.051 0.000 2.153 231 R HA 0.419 4.759 4.340 0.000 0.000 0.218 231 R C 1.388 177.629 176.300 -0.098 0.000 1.072 231 R CA 1.238 57.289 56.100 -0.082 0.000 0.990 231 R CB 0.174 30.406 30.300 -0.113 0.000 0.889 231 R HN 0.677 nan 8.270 nan 0.000 0.452 232 A N 1.251 124.023 122.820 -0.080 0.000 2.374 232 A HA 0.454 4.774 4.320 0.000 0.000 0.317 232 A C -1.123 176.431 177.584 -0.050 0.000 1.094 232 A CA -0.667 51.322 52.037 -0.080 0.000 0.765 232 A CB 1.427 20.369 19.000 -0.096 0.000 1.268 232 A HN 0.032 nan 8.150 nan 0.000 0.438 233 K N 1.784 122.153 120.400 -0.051 0.000 2.307 233 K HA 0.608 4.929 4.320 0.000 0.000 0.263 233 K C -1.736 174.823 176.600 -0.069 0.000 0.973 233 K CA -0.320 55.944 56.287 -0.038 0.000 0.846 233 K CB 1.317 33.798 32.500 -0.031 0.000 1.100 233 K HN 0.398 nan 8.250 nan 0.000 0.438 234 V N 4.618 124.494 119.914 -0.062 0.000 2.380 234 V HA 0.233 4.354 4.120 0.000 0.000 0.286 234 V C -0.681 175.324 176.094 -0.148 0.000 1.015 234 V CA -0.754 61.442 62.300 -0.174 0.000 0.834 234 V CB 1.244 32.929 31.823 -0.229 0.000 1.009 234 V HN 0.838 nan 8.190 nan 0.000 0.428 235 E N 4.305 124.370 120.200 -0.225 0.000 2.166 235 E HA 0.511 4.862 4.350 0.000 0.000 0.275 235 E C -1.724 174.689 176.600 -0.311 0.000 0.941 235 E CA -0.541 55.758 56.400 -0.167 0.000 0.784 235 E CB 1.305 30.943 29.700 -0.104 0.000 1.115 235 E HN 0.634 nan 8.360 nan 0.000 0.399 236 Y N 3.609 123.802 120.300 -0.178 0.000 2.377 236 Y HA 0.462 5.012 4.550 0.001 0.000 0.339 236 Y C -0.025 175.686 175.900 -0.315 0.000 1.011 236 Y CA -0.920 56.916 58.100 -0.439 0.000 1.093 236 Y CB 1.574 39.347 38.460 -1.146 0.000 1.201 236 Y HN 0.405 nan 8.280 nan 0.000 0.455 237 I N 4.739 125.286 120.570 -0.040 0.000 2.465 237 I HA 0.307 4.478 4.170 0.000 0.000 0.291 237 I C -1.405 174.753 176.117 0.068 0.000 1.014 237 I CA -0.921 60.379 61.300 0.001 0.000 1.093 237 I CB 1.926 39.927 38.000 0.002 0.000 1.267 237 I HN 0.315 nan 8.210 nan 0.000 0.431 238 L N 6.449 127.720 121.223 0.079 0.000 2.356 238 L HA 0.753 5.094 4.340 0.000 0.000 0.277 238 L C 0.058 177.015 176.870 0.144 0.000 0.996 238 L CA -0.242 54.668 54.840 0.117 0.000 0.822 238 L CB 1.542 43.703 42.059 0.170 0.000 1.256 238 L HN 0.695 nan 8.230 nan 0.000 0.413 239 A N 7.113 129.993 122.820 0.100 0.000 2.483 239 A HA 0.569 4.889 4.320 0.000 0.000 0.238 239 A C -2.390 175.335 177.584 0.235 0.000 1.070 239 A CA -0.595 51.525 52.037 0.138 0.000 0.770 239 A CB -0.693 18.329 19.000 0.038 0.000 1.008 239 A HN 0.624 nan 8.150 nan 0.000 0.497 240 P HA 0.431 nan 4.420 nan 0.000 0.281 240 P C -0.652 176.576 177.300 -0.119 0.000 1.264 240 P CA -0.485 62.575 63.100 -0.066 0.000 0.824 240 P CB 1.236 32.861 31.700 -0.125 0.000 1.092 241 R N 0.253 120.612 120.500 -0.235 0.000 2.810 241 R HA 0.545 4.885 4.340 0.000 0.000 0.245 241 R C 0.112 176.315 176.300 -0.161 0.000 1.168 241 R CA -1.267 54.744 56.100 -0.148 0.000 1.096 241 R CB 0.554 30.776 30.300 -0.130 0.000 1.259 241 R HN 0.404 nan 8.270 nan 0.000 0.518 242 I N 2.234 122.738 120.570 -0.109 0.000 2.436 242 I HA 0.055 4.225 4.170 0.000 0.000 0.289 242 I C 0.432 176.487 176.117 -0.103 0.000 1.083 242 I CA 0.254 61.497 61.300 -0.096 0.000 1.372 242 I CB 0.341 38.303 38.000 -0.063 0.000 1.408 242 I HN 0.406 nan 8.210 nan 0.000 0.516 243 E N 6.573 126.706 120.200 -0.112 0.000 2.146 243 E HA 0.455 4.805 4.350 0.000 0.000 0.282 243 E C -0.777 175.787 176.600 -0.059 0.000 0.989 243 E CA -0.045 56.299 56.400 -0.094 0.000 0.799 243 E CB 1.309 30.944 29.700 -0.108 0.000 1.088 243 E HN 0.733 nan 8.360 nan 0.000 0.397 244 S N 0.000 115.673 115.700 -0.044 0.000 2.498 244 S HA 0.000 4.470 4.470 0.000 0.000 0.327 244 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 244 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 244 S HN 0.000 nan 8.310 nan 0.000 0.517