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 3i9k_1_A DATA FIRST_RESID 1 DATA SEQUENCE IVPTRELENV FLGRcKDYEI TRYLDILPRV RSDcSALWKD FFKAFSFKNP DATA SEQUENCE cDLDLGSYKD FFTSAQQQLP KNKVMFWSGV YDEAHDYANT GRKYITLEDT DATA SEQUENCE LPGYMLNSLV WcGQRANPGF NEKVcPDFKT cPVQARESFW GMASSSYAHS DATA SEQUENCE AEGEVTYMVD GSNPKVPAYR PDSFFGKYGL PNLTNKVTRV KVIVLHRLGE DATA SEQUENCE KIIEKcGAGS LLDLEKLVKA KHFAFDcVEN PRAVLFLLcS DNPNAREcRL DATA SEQUENCE A 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.119 176.117 0.004 0.000 1.063 1 I CA 0.000 61.303 61.300 0.004 0.000 1.566 1 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 2 V N 8.591 128.508 119.914 0.005 0.000 2.461 2 V HA 0.409 4.548 4.120 0.032 0.000 0.275 2 V C -1.855 174.252 176.094 0.022 0.000 1.047 2 V CA -0.967 61.341 62.300 0.014 0.000 0.955 2 V CB 0.889 32.720 31.823 0.013 0.000 0.988 2 V HN 0.545 nan 8.190 nan 0.000 0.471 3 P HA 0.181 nan 4.420 nan 0.000 0.276 3 P C -0.136 177.226 177.300 0.103 0.000 1.252 3 P CA -0.371 62.776 63.100 0.079 0.000 0.802 3 P CB 0.430 32.202 31.700 0.120 0.000 1.035 4 T N 2.542 117.184 114.554 0.147 0.000 2.908 4 T HA 0.059 4.429 4.350 0.032 0.000 0.301 4 T C 0.843 175.631 174.700 0.146 0.000 1.019 4 T CA 0.098 62.282 62.100 0.140 0.000 1.152 4 T CB -0.165 68.810 68.868 0.179 0.000 0.966 4 T HN 0.246 nan 8.240 nan 0.000 0.540 5 R N 2.465 123.024 120.500 0.100 0.000 2.694 5 R HA 0.099 4.459 4.340 0.032 0.000 0.268 5 R C 0.566 176.924 176.300 0.097 0.000 1.061 5 R CA -0.259 55.896 56.100 0.091 0.000 1.133 5 R CB 0.189 30.521 30.300 0.053 0.000 1.020 5 R HN 0.736 nan 8.270 nan 0.000 0.475 6 E N 0.905 121.166 120.200 0.100 0.000 2.252 6 E HA -0.244 4.126 4.350 0.032 0.000 0.218 6 E C 0.586 177.221 176.600 0.057 0.000 1.253 6 E CA 0.098 56.536 56.400 0.063 0.000 0.705 6 E CB -0.900 28.812 29.700 0.019 0.000 1.172 6 E HN 0.453 nan 8.360 nan 0.000 0.369 7 L N 0.719 122.035 121.223 0.155 0.000 2.012 7 L HA -0.200 4.159 4.340 0.032 0.000 0.210 7 L C 2.359 179.204 176.870 -0.040 0.000 1.073 7 L CA 2.729 57.670 54.840 0.169 0.000 0.748 7 L CB -0.285 42.004 42.059 0.384 0.000 0.891 7 L HN 0.385 nan 8.230 nan 0.000 0.431 8 E N -0.798 119.197 120.200 -0.341 0.000 2.058 8 E HA -0.266 4.104 4.350 0.032 0.000 0.194 8 E C 1.900 178.165 176.600 -0.560 0.000 0.997 8 E CA 1.486 57.196 56.400 -1.150 0.000 0.801 8 E CB -0.068 28.850 29.700 -1.304 0.000 0.746 8 E HN 0.576 nan 8.360 nan 0.000 0.450 9 N N 0.207 118.731 118.700 -0.293 0.000 2.084 9 N HA -0.148 4.611 4.740 0.032 0.000 0.190 9 N C 1.959 177.427 175.510 -0.070 0.000 1.030 9 N CA 1.311 54.266 53.050 -0.158 0.000 0.849 9 N CB -0.468 37.961 38.487 -0.096 0.000 1.012 9 N HN 0.071 nan 8.380 nan 0.000 0.423 10 V N 1.315 121.210 119.914 -0.030 0.000 2.287 10 V HA -0.239 3.900 4.120 0.032 0.000 0.248 10 V C 2.061 178.184 176.094 0.049 0.000 1.053 10 V CA 1.551 63.861 62.300 0.017 0.000 1.027 10 V CB -0.745 31.100 31.823 0.035 0.000 0.646 10 V HN 0.167 nan 8.190 nan 0.000 0.447 11 F N 0.402 120.279 119.950 -0.121 0.000 2.069 11 F HA -0.201 4.347 4.527 0.036 0.000 0.298 11 F C 2.089 177.853 175.800 -0.061 0.000 1.113 11 F CA 1.825 59.761 58.000 -0.108 0.000 1.214 11 F CB -0.363 38.593 39.000 -0.073 0.000 0.978 11 F HN 0.012 nan 8.300 nan 0.000 0.474 12 L N -0.182 121.196 121.223 0.259 0.000 2.083 12 L HA -0.115 4.245 4.340 0.032 0.000 0.209 12 L C 2.793 179.696 176.870 0.055 0.000 1.083 12 L CA 1.208 56.144 54.840 0.160 0.000 0.752 12 L CB -1.544 40.528 42.059 0.022 0.000 0.899 12 L HN 0.372 nan 8.230 nan 0.000 0.433 13 G N -0.141 108.677 108.800 0.030 0.000 2.433 13 G HA2 -0.250 3.730 3.960 0.032 0.000 0.216 13 G HA3 -0.250 3.730 3.960 0.032 0.000 0.216 13 G C 1.708 176.648 174.900 0.067 0.000 1.186 13 G CA 0.514 45.635 45.100 0.034 0.000 0.779 13 G HN 0.254 nan 8.290 nan 0.000 0.543 14 R N -0.678 119.865 120.500 0.073 0.000 2.091 14 R HA -0.120 4.239 4.340 0.032 0.000 0.238 14 R C 2.651 179.049 176.300 0.163 0.000 1.136 14 R CA 1.404 57.612 56.100 0.181 0.000 0.959 14 R CB -0.920 29.453 30.300 0.122 0.000 0.856 14 R HN 0.454 nan 8.270 nan 0.000 0.437 15 c N 0.968 119.561 118.600 -0.011 0.000 2.446 15 c HA -0.070 4.520 4.570 0.032 0.000 0.277 15 c C 2.574 176.697 174.090 0.055 0.000 1.275 15 c CA 0.818 57.116 56.329 -0.053 0.000 1.727 15 c CB -0.500 41.924 42.510 -0.144 0.000 2.010 15 c HN 0.299 nan 8.230 nan 0.000 0.486 16 K N 1.292 121.729 120.400 0.062 0.000 2.031 16 K HA -0.106 4.233 4.320 0.032 0.000 0.205 16 K C 1.791 178.431 176.600 0.065 0.000 1.049 16 K CA 2.282 58.605 56.287 0.061 0.000 0.939 16 K CB -0.873 31.654 32.500 0.045 0.000 0.717 16 K HN 0.528 nan 8.250 nan 0.000 0.438 17 D N -0.737 119.709 120.400 0.078 0.000 2.126 17 D HA -0.244 4.416 4.640 0.032 0.000 0.190 17 D C 1.863 178.174 176.300 0.019 0.000 1.001 17 D CA 1.421 55.459 54.000 0.063 0.000 0.841 17 D CB -0.371 40.503 40.800 0.124 0.000 0.949 17 D HN 0.323 nan 8.370 nan 0.000 0.446 18 Y N 1.326 121.561 120.300 -0.109 0.000 2.114 18 Y HA -0.116 4.436 4.550 0.004 0.000 0.284 18 Y C 2.376 178.210 175.900 -0.110 0.000 1.143 18 Y CA 2.322 60.282 58.100 -0.232 0.000 1.135 18 Y CB -0.555 37.725 38.460 -0.299 0.000 0.980 18 Y HN 0.083 nan 8.280 nan 0.000 0.499 19 E N -0.248 120.094 120.200 0.237 0.000 2.049 19 E HA -0.233 4.136 4.350 0.032 0.000 0.198 19 E C 1.858 178.497 176.600 0.066 0.000 1.007 19 E CA 2.066 58.566 56.400 0.165 0.000 0.809 19 E CB -0.210 29.547 29.700 0.096 0.000 0.749 19 E HN 0.451 nan 8.360 nan 0.000 0.450 20 I N 0.404 120.989 120.570 0.025 0.000 2.703 20 I HA -0.085 4.104 4.170 0.032 0.000 0.259 20 I C 2.418 178.505 176.117 -0.050 0.000 1.151 20 I CA 1.599 62.895 61.300 -0.007 0.000 1.470 20 I CB -0.790 37.210 38.000 -0.001 0.000 1.112 20 I HN 0.326 nan 8.210 nan 0.000 0.437 21 T N -2.391 112.107 114.554 -0.094 0.000 2.986 21 T HA 0.246 4.616 4.350 0.032 0.000 0.264 21 T C 0.771 175.320 174.700 -0.252 0.000 0.964 21 T CA -0.353 61.664 62.100 -0.137 0.000 0.895 21 T CB 0.584 69.387 68.868 -0.107 0.000 1.163 21 T HN -0.090 nan 8.240 nan 0.000 0.517 22 R N 1.046 121.307 120.500 -0.400 0.000 2.460 22 R HA 0.440 4.800 4.340 0.032 0.000 0.303 22 R C -0.603 175.333 176.300 -0.607 0.000 0.968 22 R CA -0.924 54.772 56.100 -0.673 0.000 0.889 22 R CB 0.055 29.773 30.300 -0.970 0.000 1.123 22 R HN 0.420 nan 8.270 nan 0.000 0.455 23 Y N 0.147 120.215 120.300 -0.388 0.000 3.825 23 Y HA -0.284 4.280 4.550 0.024 0.000 0.221 23 Y C 1.319 177.119 175.900 -0.166 0.000 1.195 23 Y CA 0.171 58.117 58.100 -0.255 0.000 1.699 23 Y CB -2.101 36.196 38.460 -0.271 0.000 1.531 23 Y HN 0.559 nan 8.280 nan 0.000 0.640 24 L N -0.152 121.023 121.223 -0.081 0.000 2.131 24 L HA -0.192 4.167 4.340 0.032 0.000 0.210 24 L C 1.567 178.433 176.870 -0.007 0.000 1.092 24 L CA 1.735 56.550 54.840 -0.042 0.000 0.759 24 L CB -0.171 41.848 42.059 -0.067 0.000 0.903 24 L HN 0.321 nan 8.230 nan 0.000 0.435 25 D N -1.103 119.291 120.400 -0.010 0.000 2.402 25 D HA 0.193 4.852 4.640 0.032 0.000 0.216 25 D C 1.655 177.968 176.300 0.022 0.000 1.128 25 D CA 0.365 54.366 54.000 0.001 0.000 0.833 25 D CB 1.007 41.799 40.800 -0.014 0.000 0.971 25 D HN 0.364 nan 8.370 nan 0.000 0.503 26 I N -0.574 120.030 120.570 0.055 0.000 3.971 26 I HA 0.129 4.318 4.170 0.032 0.000 0.303 26 I C 0.365 176.531 176.117 0.081 0.000 1.233 26 I CA 0.418 61.766 61.300 0.079 0.000 1.346 26 I CB 1.012 39.102 38.000 0.151 0.000 1.273 26 I HN -0.216 nan 8.210 nan 0.000 0.448 27 L N 1.510 122.795 121.223 0.104 0.000 2.409 27 L HA 0.479 4.839 4.340 0.032 0.000 0.262 27 L C -2.575 174.357 176.870 0.104 0.000 0.992 27 L CA -1.744 53.155 54.840 0.097 0.000 0.817 27 L CB 2.547 44.677 42.059 0.118 0.000 1.350 27 L HN -0.216 nan 8.230 nan 0.000 0.411 28 P HA 0.233 nan 4.420 nan 0.000 0.274 28 P C -1.182 176.177 177.300 0.099 0.000 1.246 28 P CA -0.623 62.520 63.100 0.072 0.000 0.795 28 P CB 0.662 32.390 31.700 0.048 0.000 1.006 29 R N 0.266 120.815 120.500 0.082 0.000 2.560 29 R HA 0.435 4.795 4.340 0.032 0.000 0.270 29 R C -0.111 176.216 176.300 0.046 0.000 1.074 29 R CA -0.962 55.188 56.100 0.084 0.000 1.140 29 R CB -0.061 30.279 30.300 0.067 0.000 1.073 29 R HN 0.277 nan 8.270 nan 0.000 0.527 30 V N 3.015 122.945 119.914 0.027 0.000 2.617 30 V HA 0.155 4.295 4.120 0.032 0.000 0.298 30 V C 1.570 177.672 176.094 0.015 0.000 1.048 30 V CA -0.420 61.881 62.300 0.001 0.000 0.964 30 V CB 1.606 33.403 31.823 -0.043 0.000 1.004 30 V HN 0.594 nan 8.190 nan 0.000 0.466 31 R N 1.380 121.888 120.500 0.014 0.000 2.115 31 R HA 0.067 4.427 4.340 0.032 0.000 0.226 31 R C 0.950 177.267 176.300 0.027 0.000 1.100 31 R CA 0.369 56.482 56.100 0.022 0.000 0.980 31 R CB -0.320 29.992 30.300 0.021 0.000 0.875 31 R HN 0.606 nan 8.270 nan 0.000 0.445 32 S N 1.955 117.671 115.700 0.026 0.000 2.562 32 S HA -0.005 4.484 4.470 0.032 0.000 0.281 32 S C 0.281 174.916 174.600 0.059 0.000 1.333 32 S CA -0.466 57.760 58.200 0.044 0.000 1.052 32 S CB 0.842 64.072 63.200 0.050 0.000 0.884 32 S HN 0.259 nan 8.310 nan 0.000 0.506 33 D N 0.731 121.175 120.400 0.073 0.000 2.383 33 D HA 0.093 4.753 4.640 0.032 0.000 0.248 33 D C 0.969 177.347 176.300 0.129 0.000 1.170 33 D CA -0.618 53.432 54.000 0.083 0.000 0.977 33 D CB 0.883 41.725 40.800 0.070 0.000 1.120 33 D HN 0.433 nan 8.370 nan 0.000 0.481 34 c N 0.300 118.983 118.600 0.137 0.000 2.429 34 c HA -0.153 4.436 4.570 0.032 0.000 0.277 34 c C 3.007 177.273 174.090 0.293 0.000 1.262 34 c CA 1.545 58.002 56.329 0.213 0.000 1.733 34 c CB -1.396 41.209 42.510 0.158 0.000 2.010 34 c HN 0.803 nan 8.230 nan 0.000 0.483 35 S N 1.936 117.754 115.700 0.197 0.000 2.370 35 S HA -0.138 4.352 4.470 0.032 0.000 0.226 35 S C 1.979 176.711 174.600 0.219 0.000 1.033 35 S CA 1.509 59.826 58.200 0.196 0.000 1.011 35 S CB -0.618 62.651 63.200 0.115 0.000 0.852 35 S HN 0.641 nan 8.310 nan 0.000 0.457 36 A N 2.066 124.992 122.820 0.177 0.000 1.898 36 A HA 0.180 4.519 4.320 0.032 0.000 0.216 36 A C 2.336 180.043 177.584 0.204 0.000 1.181 36 A CA 1.318 53.447 52.037 0.153 0.000 0.620 36 A CB -0.865 18.203 19.000 0.114 0.000 0.819 36 A HN 0.521 nan 8.150 nan 0.000 0.442 37 L N -1.455 119.942 121.223 0.290 0.000 2.042 37 L HA -0.226 4.134 4.340 0.032 0.000 0.210 37 L C 2.646 179.779 176.870 0.440 0.000 1.076 37 L CA 1.661 56.776 54.840 0.458 0.000 0.749 37 L CB -0.565 41.828 42.059 0.556 0.000 0.893 37 L HN 0.808 nan 8.230 nan 0.000 0.432 38 W N 1.819 123.185 121.300 0.110 0.000 2.335 38 W HA -0.226 4.448 4.660 0.023 0.000 0.311 38 W C 2.257 178.676 176.519 -0.167 0.000 1.213 38 W CA 1.597 58.680 57.345 -0.438 0.000 1.274 38 W CB -0.113 29.107 29.460 -0.399 0.000 1.148 38 W HN 0.121 nan 8.180 nan 0.000 0.498 39 K N 0.064 120.407 120.400 -0.096 0.000 2.032 39 K HA -0.206 4.134 4.320 0.032 0.000 0.209 39 K C 1.504 177.992 176.600 -0.186 0.000 1.048 39 K CA 1.954 58.143 56.287 -0.163 0.000 0.927 39 K CB -0.634 31.875 32.500 0.014 0.000 0.712 39 K HN 0.039 nan 8.250 nan 0.000 0.441 40 D N 0.504 120.887 120.400 -0.028 0.000 2.104 40 D HA -0.179 4.481 4.640 0.032 0.000 0.194 40 D C 1.703 177.968 176.300 -0.058 0.000 0.994 40 D CA 1.014 55.042 54.000 0.047 0.000 0.830 40 D CB -0.317 40.636 40.800 0.256 0.000 0.959 40 D HN 0.091 nan 8.370 nan 0.000 0.452 41 F N 0.465 120.193 119.950 -0.371 0.000 2.113 41 F HA -0.165 4.384 4.527 0.036 0.000 0.297 41 F C 2.131 177.543 175.800 -0.647 0.000 1.103 41 F CA 0.962 58.561 58.000 -0.669 0.000 1.248 41 F CB -0.528 37.802 39.000 -1.117 0.000 0.999 41 F HN -0.130 nan 8.300 nan 0.000 0.475 42 F N 1.554 120.759 119.950 -1.241 0.000 2.134 42 F HA -0.147 4.398 4.527 0.029 0.000 0.299 42 F C 2.529 177.611 175.800 -1.196 0.000 1.097 42 F CA 2.102 59.165 58.000 -1.561 0.000 1.264 42 F CB -0.698 37.357 39.000 -1.574 0.000 1.001 42 F HN 0.005 nan 8.300 nan 0.000 0.479 43 K N 0.258 120.229 120.400 -0.715 0.000 2.211 43 K HA -0.157 4.182 4.320 0.032 0.000 0.204 43 K C 2.099 178.356 176.600 -0.571 0.000 1.047 43 K CA 1.165 57.133 56.287 -0.531 0.000 0.935 43 K CB -0.331 32.006 32.500 -0.271 0.000 0.728 43 K HN 0.299 nan 8.250 nan 0.000 0.452 44 A N 0.554 122.997 122.820 -0.628 0.000 1.969 44 A HA -0.076 4.263 4.320 0.032 0.000 0.218 44 A C 1.745 178.989 177.584 -0.566 0.000 1.169 44 A CA 1.386 53.065 52.037 -0.597 0.000 0.635 44 A CB -0.488 17.999 19.000 -0.855 0.000 0.810 44 A HN 0.611 nan 8.150 nan 0.000 0.445 45 F N -0.955 118.618 119.950 -0.628 0.000 2.752 45 F HA 0.329 4.874 4.527 0.029 0.000 0.310 45 F C 0.843 176.426 175.800 -0.362 0.000 1.097 45 F CA -0.023 57.737 58.000 -0.401 0.000 1.238 45 F CB -0.438 38.451 39.000 -0.184 0.000 1.061 45 F HN 0.067 nan 8.300 nan 0.000 0.591 46 S N 0.249 115.302 115.700 -1.078 0.000 2.592 46 S HA 0.341 4.830 4.470 0.032 0.000 0.271 46 S C -0.048 174.369 174.600 -0.303 0.000 1.326 46 S CA -0.304 57.330 58.200 -0.944 0.000 1.024 46 S CB 0.096 62.158 63.200 -1.896 0.000 0.921 46 S HN 0.369 nan 8.310 nan 0.000 0.527 47 F N -1.037 118.790 119.950 -0.206 0.000 3.093 47 F HA -0.164 4.382 4.527 0.031 0.000 0.287 47 F C 0.361 176.115 175.800 -0.078 0.000 0.882 47 F CA 1.027 58.969 58.000 -0.097 0.000 1.063 47 F CB -1.885 37.049 39.000 -0.110 0.000 1.097 47 F HN 0.648 nan 8.300 nan 0.000 0.604 48 K N -0.194 120.233 120.400 0.046 0.000 2.469 48 K HA 0.323 4.662 4.320 0.032 0.000 0.254 48 K C -0.103 176.528 176.600 0.053 0.000 0.939 48 K CA -1.258 55.054 56.287 0.042 0.000 0.812 48 K CB 1.566 34.074 32.500 0.012 0.000 1.301 48 K HN 0.013 nan 8.250 nan 0.000 0.433 49 N N 2.379 121.105 118.700 0.043 0.000 2.458 49 N HA 0.012 4.772 4.740 0.032 0.000 0.258 49 N C -1.889 173.649 175.510 0.047 0.000 1.219 49 N CA -1.070 52.003 53.050 0.039 0.000 0.902 49 N CB 0.956 39.452 38.487 0.014 0.000 1.076 49 N HN 0.233 nan 8.380 nan 0.000 0.455 50 P HA -0.068 nan 4.420 nan 0.000 0.216 50 P C 0.967 178.214 177.300 -0.088 0.000 1.150 50 P CA 1.149 64.314 63.100 0.108 0.000 0.843 50 P CB 0.136 31.958 31.700 0.203 0.000 0.787 51 c N -0.940 117.561 118.600 -0.165 0.000 2.511 51 c HA 0.016 4.605 4.570 0.032 0.000 0.277 51 c C 0.965 174.996 174.090 -0.098 0.000 1.451 51 c CA 0.308 56.509 56.329 -0.213 0.000 1.735 51 c CB -1.708 40.698 42.510 -0.172 0.000 1.704 51 c HN 0.273 nan 8.230 nan 0.000 0.571 52 D N 1.162 121.538 120.400 -0.040 0.000 3.163 52 D HA 0.328 4.988 4.640 0.032 0.000 0.284 52 D C -0.022 176.291 176.300 0.022 0.000 1.368 52 D CA 0.362 54.357 54.000 -0.008 0.000 0.895 52 D CB 0.353 41.151 40.800 -0.004 0.000 1.061 52 D HN 0.451 nan 8.370 nan 0.000 0.496 53 L N 0.701 121.952 121.223 0.046 0.000 2.319 53 L HA 0.433 4.792 4.340 0.032 0.000 0.267 53 L C 0.036 176.964 176.870 0.096 0.000 1.011 53 L CA -0.858 54.038 54.840 0.093 0.000 0.818 53 L CB 1.847 44.027 42.059 0.201 0.000 1.316 53 L HN -0.000 nan 8.230 nan 0.000 0.432 54 D N -0.217 120.249 120.400 0.109 0.000 2.812 54 D HA 0.250 4.909 4.640 0.032 0.000 0.318 54 D C 0.184 176.570 176.300 0.143 0.000 1.234 54 D CA -0.685 53.382 54.000 0.111 0.000 0.989 54 D CB 0.648 41.489 40.800 0.068 0.000 1.442 54 D HN 0.059 nan 8.370 nan 0.000 0.537 55 L N 0.191 121.487 121.223 0.122 0.000 2.376 55 L HA 0.247 4.606 4.340 0.032 0.000 0.219 55 L C 2.236 179.180 176.870 0.122 0.000 1.133 55 L CA 1.711 56.624 54.840 0.122 0.000 0.816 55 L CB -1.523 40.608 42.059 0.120 0.000 0.933 55 L HN 0.797 nan 8.230 nan 0.000 0.449 56 G N -1.825 107.038 108.800 0.104 0.000 2.623 56 G HA2 -0.099 3.881 3.960 0.032 0.000 0.214 56 G HA3 -0.099 3.881 3.960 0.032 0.000 0.214 56 G C 1.610 176.574 174.900 0.106 0.000 1.138 56 G CA 0.641 45.797 45.100 0.093 0.000 0.794 56 G HN 0.394 nan 8.290 nan 0.000 0.535 57 S N 0.406 116.164 115.700 0.097 0.000 2.365 57 S HA -0.171 4.319 4.470 0.032 0.000 0.225 57 S C 1.597 176.159 174.600 -0.064 0.000 1.039 57 S CA 1.145 59.322 58.200 -0.038 0.000 1.033 57 S CB -0.434 62.685 63.200 -0.134 0.000 0.887 57 S HN 0.544 nan 8.310 nan 0.000 0.447 58 Y N 1.534 121.989 120.300 0.258 0.000 2.495 58 Y HA 0.284 4.852 4.550 0.030 0.000 0.293 58 Y C 1.798 177.953 175.900 0.424 0.000 1.186 58 Y CA -0.346 57.984 58.100 0.384 0.000 1.266 58 Y CB -0.209 38.631 38.460 0.634 0.000 1.101 58 Y HN 0.152 nan 8.280 nan 0.000 0.517 59 K N 0.869 121.488 120.400 0.364 0.000 2.020 59 K HA -0.230 4.110 4.320 0.032 0.000 0.212 59 K C 1.198 177.945 176.600 0.246 0.000 1.050 59 K CA 2.399 58.853 56.287 0.279 0.000 0.929 59 K CB -0.044 32.544 32.500 0.146 0.000 0.714 59 K HN 0.165 nan 8.250 nan 0.000 0.443 60 D N -0.115 120.396 120.400 0.184 0.000 2.144 60 D HA -0.167 4.493 4.640 0.032 0.000 0.199 60 D C 1.615 178.009 176.300 0.157 0.000 0.984 60 D CA 0.918 55.000 54.000 0.136 0.000 0.834 60 D CB -0.319 40.536 40.800 0.091 0.000 0.955 60 D HN 0.246 nan 8.370 nan 0.000 0.465 61 F N 0.681 120.678 119.950 0.078 0.000 2.069 61 F HA -0.223 4.334 4.527 0.050 0.000 0.298 61 F C 1.957 177.694 175.800 -0.106 0.000 1.113 61 F CA 1.353 59.355 58.000 0.003 0.000 1.214 61 F CB -0.600 38.431 39.000 0.051 0.000 0.978 61 F HN -0.137 nan 8.300 nan 0.000 0.474 62 F N 0.486 120.385 119.950 -0.086 0.000 2.186 62 F HA -0.151 4.394 4.527 0.031 0.000 0.299 62 F C 2.521 178.219 175.800 -0.170 0.000 1.090 62 F CA 1.743 59.596 58.000 -0.245 0.000 1.307 62 F CB -1.392 37.547 39.000 -0.101 0.000 1.019 62 F HN -0.096 nan 8.300 nan 0.000 0.489 63 T N -0.700 113.896 114.554 0.070 0.000 2.635 63 T HA -0.214 4.155 4.350 0.032 0.000 0.267 63 T C 2.199 176.885 174.700 -0.023 0.000 1.040 63 T CA 1.964 64.086 62.100 0.037 0.000 1.156 63 T CB -0.577 68.322 68.868 0.053 0.000 0.863 63 T HN 0.210 nan 8.240 nan 0.000 0.430 64 S N 1.472 117.133 115.700 -0.066 0.000 2.399 64 S HA 0.047 4.537 4.470 0.032 0.000 0.231 64 S C 2.330 176.844 174.600 -0.143 0.000 1.022 64 S CA 0.874 59.029 58.200 -0.075 0.000 0.983 64 S CB -0.336 62.844 63.200 -0.033 0.000 0.803 64 S HN 0.592 nan 8.310 nan 0.000 0.480 65 A N 0.346 122.979 122.820 -0.311 0.000 2.238 65 A HA 0.237 4.576 4.320 0.032 0.000 0.210 65 A C 1.019 178.487 177.584 -0.193 0.000 1.179 65 A CA -0.008 51.807 52.037 -0.369 0.000 0.827 65 A CB -0.100 18.405 19.000 -0.825 0.000 0.856 65 A HN 0.338 nan 8.150 nan 0.000 0.488 66 Q N 1.215 120.960 119.800 -0.091 0.000 2.296 66 Q HA 0.341 4.701 4.340 0.032 0.000 0.262 66 Q C -0.500 175.505 176.000 0.009 0.000 0.981 66 Q CA 0.546 56.353 55.803 0.007 0.000 0.905 66 Q CB 0.296 29.072 28.738 0.064 0.000 1.186 66 Q HN 0.584 nan 8.270 nan 0.000 0.399 67 Q N 2.264 122.079 119.800 0.025 0.000 2.235 67 Q HA 0.310 4.669 4.340 0.032 0.000 0.256 67 Q C -0.687 175.335 176.000 0.037 0.000 0.951 67 Q CA -0.673 55.146 55.803 0.028 0.000 0.890 67 Q CB 1.516 30.275 28.738 0.036 0.000 1.279 67 Q HN 0.581 nan 8.270 nan 0.000 0.444 68 Q N 1.415 121.231 119.800 0.028 0.000 2.330 68 Q HA 0.141 4.501 4.340 0.032 0.000 0.279 68 Q C -0.793 175.215 176.000 0.012 0.000 1.024 68 Q CA 0.394 56.207 55.803 0.016 0.000 0.900 68 Q CB 0.511 29.257 28.738 0.013 0.000 1.221 68 Q HN 0.390 nan 8.270 nan 0.000 0.396 69 L N 4.771 125.987 121.223 -0.012 0.000 2.317 69 L HA 0.457 4.816 4.340 0.032 0.000 0.281 69 L C -1.970 174.885 176.870 -0.026 0.000 1.024 69 L CA -2.409 52.416 54.840 -0.024 0.000 0.810 69 L CB 1.278 43.284 42.059 -0.088 0.000 1.240 69 L HN 0.459 nan 8.230 nan 0.000 0.427 70 P HA -0.012 nan 4.420 nan 0.000 0.264 70 P C -0.684 176.606 177.300 -0.018 0.000 1.193 70 P CA -0.306 62.789 63.100 -0.008 0.000 0.763 70 P CB 0.750 32.451 31.700 0.002 0.000 0.810 71 K N 3.773 124.163 120.400 -0.017 0.000 2.489 71 K HA -0.070 4.270 4.320 0.032 0.000 0.278 71 K C 0.896 177.491 176.600 -0.009 0.000 1.000 71 K CA 0.312 56.588 56.287 -0.017 0.000 1.012 71 K CB -0.249 32.243 32.500 -0.014 0.000 0.903 71 K HN 0.390 nan 8.250 nan 0.000 0.485 72 N N 2.247 120.945 118.700 -0.002 0.000 2.857 72 N HA -0.219 4.541 4.740 0.032 0.000 0.242 72 N C -0.435 175.112 175.510 0.062 0.000 0.983 72 N CA 1.671 54.735 53.050 0.023 0.000 0.934 72 N CB -0.684 37.810 38.487 0.012 0.000 1.115 72 N HN 0.692 nan 8.380 nan 0.000 0.593 73 K N 0.160 120.593 120.400 0.055 0.000 2.374 73 K HA 0.231 4.570 4.320 0.032 0.000 0.202 73 K C 0.092 176.802 176.600 0.185 0.000 1.040 73 K CA -0.036 56.321 56.287 0.117 0.000 1.085 73 K CB 1.216 33.733 32.500 0.029 0.000 0.873 73 K HN -0.084 nan 8.250 nan 0.000 0.539 74 V N 3.067 123.017 119.914 0.061 0.000 2.529 74 V HA 0.058 4.198 4.120 0.032 0.000 0.292 74 V C 0.057 176.143 176.094 -0.013 0.000 1.028 74 V CA 0.409 62.674 62.300 -0.059 0.000 1.074 74 V CB 0.657 32.317 31.823 -0.271 0.000 0.958 74 V HN 0.267 nan 8.190 nan 0.000 0.481 75 M N 6.268 125.848 119.600 -0.033 0.000 2.465 75 M HA 0.626 5.125 4.480 0.032 0.000 0.316 75 M C -1.810 174.444 176.300 -0.078 0.000 1.121 75 M CA -0.380 54.883 55.300 -0.062 0.000 0.934 75 M CB 1.845 34.332 32.600 -0.187 0.000 1.692 75 M HN 0.463 nan 8.290 nan 0.000 0.444 76 F N 3.568 123.611 119.950 0.155 0.000 2.538 76 F HA 0.747 5.296 4.527 0.036 0.000 0.325 76 F C -0.624 175.302 175.800 0.210 0.000 1.066 76 F CA -0.319 57.764 58.000 0.138 0.000 0.946 76 F CB 1.482 40.458 39.000 -0.041 0.000 1.199 76 F HN 0.599 nan 8.300 nan 0.000 0.473 77 W N -0.098 121.388 121.300 0.310 0.000 3.107 77 W HA 0.783 5.460 4.660 0.028 0.000 0.331 77 W C -1.973 174.687 176.519 0.235 0.000 1.204 77 W CA -1.287 56.133 57.345 0.125 0.000 1.184 77 W CB 1.425 30.849 29.460 -0.061 0.000 1.421 77 W HN 0.373 nan 8.180 nan 0.000 0.544 78 S N 0.627 116.514 115.700 0.312 0.000 2.668 78 S HA 0.521 5.011 4.470 0.032 0.000 0.277 78 S C 0.405 175.183 174.600 0.296 0.000 1.170 78 S CA 0.062 58.413 58.200 0.252 0.000 0.994 78 S CB 1.247 64.588 63.200 0.235 0.000 1.051 78 S HN 1.509 nan 8.310 nan 0.000 0.484 79 G N 1.368 110.405 108.800 0.396 0.000 2.166 79 G HA2 -0.253 3.727 3.960 0.032 0.000 0.260 79 G HA3 -0.253 3.727 3.960 0.032 0.000 0.260 79 G C 0.352 175.392 174.900 0.233 0.000 0.986 79 G CA 0.543 45.808 45.100 0.275 0.000 0.683 79 G HN 1.705 nan 8.290 nan 0.000 0.527 80 V N -3.751 116.344 119.914 0.303 0.000 2.724 80 V HA 0.549 4.689 4.120 0.032 0.000 0.341 80 V C 1.190 177.300 176.094 0.026 0.000 1.254 80 V CA 0.000 62.383 62.300 0.139 0.000 1.261 80 V CB -0.546 31.319 31.823 0.070 0.000 1.445 80 V HN 0.344 nan 8.190 nan 0.000 0.652 81 Y N 1.722 121.897 120.300 -0.209 0.000 2.081 81 Y HA -0.205 4.364 4.550 0.031 0.000 0.280 81 Y C 2.078 177.833 175.900 -0.241 0.000 1.163 81 Y CA 2.647 60.363 58.100 -0.640 0.000 1.135 81 Y CB 0.113 38.191 38.460 -0.636 0.000 0.970 81 Y HN 0.428 nan 8.280 nan 0.000 0.498 82 D N -0.223 120.260 120.400 0.139 0.000 2.097 82 D HA -0.136 4.523 4.640 0.032 0.000 0.197 82 D C 1.998 178.313 176.300 0.026 0.000 0.984 82 D CA 1.683 55.759 54.000 0.126 0.000 0.826 82 D CB -0.223 40.630 40.800 0.089 0.000 0.973 82 D HN 0.459 nan 8.370 nan 0.000 0.460 83 E N 0.959 121.157 120.200 -0.003 0.000 2.077 83 E HA -0.085 4.285 4.350 0.032 0.000 0.193 83 E C 2.045 178.630 176.600 -0.025 0.000 0.989 83 E CA 1.209 57.603 56.400 -0.011 0.000 0.800 83 E CB -0.297 29.385 29.700 -0.030 0.000 0.746 83 E HN 0.219 nan 8.360 nan 0.000 0.452 84 A N 0.428 123.174 122.820 -0.124 0.000 1.902 84 A HA -0.212 4.127 4.320 0.032 0.000 0.217 84 A C 1.681 179.076 177.584 -0.315 0.000 1.181 84 A CA 1.842 53.756 52.037 -0.206 0.000 0.623 84 A CB -0.749 18.071 19.000 -0.300 0.000 0.818 84 A HN 0.299 nan 8.150 nan 0.000 0.443 85 H N -0.318 118.550 119.070 -0.336 0.000 2.436 85 H HA -0.018 4.556 4.556 0.030 0.000 0.294 85 H C 1.532 176.819 175.328 -0.069 0.000 1.048 85 H CA 1.294 57.184 56.048 -0.264 0.000 1.353 85 H CB -0.006 29.480 29.762 -0.460 0.000 1.414 85 H HN 0.409 nan 8.280 nan 0.000 0.536 86 D N -0.250 120.192 120.400 0.070 0.000 2.097 86 D HA -0.176 4.484 4.640 0.032 0.000 0.197 86 D C 1.811 178.196 176.300 0.141 0.000 0.984 86 D CA 0.954 55.012 54.000 0.096 0.000 0.826 86 D CB -0.457 40.396 40.800 0.088 0.000 0.973 86 D HN 0.334 nan 8.370 nan 0.000 0.460 87 Y N 1.457 121.765 120.300 0.014 0.000 2.242 87 Y HA -0.057 4.514 4.550 0.034 0.000 0.291 87 Y C 2.160 178.138 175.900 0.129 0.000 1.137 87 Y CA 1.071 59.207 58.100 0.061 0.000 1.181 87 Y CB -0.419 38.069 38.460 0.047 0.000 0.989 87 Y HN -0.062 nan 8.280 nan 0.000 0.527 88 A N -0.113 122.742 122.820 0.059 0.000 1.968 88 A HA -0.116 4.224 4.320 0.032 0.000 0.217 88 A C 1.178 178.769 177.584 0.011 0.000 1.169 88 A CA 1.033 53.112 52.037 0.071 0.000 0.638 88 A CB -0.667 18.360 19.000 0.045 0.000 0.812 88 A HN 0.659 nan 8.150 nan 0.000 0.446 89 N N -1.079 117.638 118.700 0.029 0.000 2.806 89 N HA -0.162 4.597 4.740 0.032 0.000 0.248 89 N C -0.448 175.096 175.510 0.056 0.000 1.081 89 N CA 0.406 53.470 53.050 0.024 0.000 0.680 89 N CB -1.601 36.866 38.487 -0.033 0.000 0.941 89 N HN 0.378 nan 8.380 nan 0.000 0.554 90 T N -0.551 114.074 114.554 0.118 0.000 3.708 90 T HA -0.160 4.210 4.350 0.032 0.000 0.375 90 T C 1.315 176.173 174.700 0.264 0.000 0.763 90 T CA 1.904 64.128 62.100 0.206 0.000 1.915 90 T CB -1.818 67.109 68.868 0.098 0.000 1.783 90 T HN 1.300 nan 8.240 nan 0.000 0.734 91 G N 0.215 109.148 108.800 0.221 0.000 2.217 91 G HA2 -0.361 3.619 3.960 0.032 0.000 0.246 91 G HA3 -0.361 3.619 3.960 0.032 0.000 0.246 91 G C 0.939 175.890 174.900 0.085 0.000 0.990 91 G CA 0.655 45.879 45.100 0.207 0.000 0.627 91 G HN 0.642 nan 8.290 nan 0.000 0.522 92 R N 0.253 120.770 120.500 0.029 0.000 2.073 92 R HA 0.150 4.509 4.340 0.032 0.000 0.229 92 R C 2.446 178.673 176.300 -0.122 0.000 1.120 92 R CA 1.519 57.595 56.100 -0.040 0.000 0.967 92 R CB -0.167 30.104 30.300 -0.049 0.000 0.862 92 R HN 0.435 nan 8.270 nan 0.000 0.436 93 K N -0.976 119.311 120.400 -0.188 0.000 2.190 93 K HA 0.066 4.406 4.320 0.032 0.000 0.202 93 K C -0.340 175.898 176.600 -0.603 0.000 1.045 93 K CA 0.657 56.688 56.287 -0.427 0.000 0.976 93 K CB 0.478 32.652 32.500 -0.543 0.000 0.849 93 K HN -0.065 nan 8.250 nan 0.000 0.468 94 Y N 0.054 120.285 120.300 -0.115 0.000 2.605 94 Y HA 0.353 4.921 4.550 0.030 0.000 0.343 94 Y C -0.244 175.645 175.900 -0.018 0.000 1.036 94 Y CA -1.423 56.638 58.100 -0.065 0.000 1.065 94 Y CB 1.222 39.640 38.460 -0.070 0.000 1.288 94 Y HN -0.167 nan 8.280 nan 0.000 0.481 95 I N 1.946 122.636 120.570 0.200 0.000 2.365 95 I HA 0.276 4.465 4.170 0.032 0.000 0.291 95 I C 0.465 176.687 176.117 0.175 0.000 1.004 95 I CA -0.454 60.937 61.300 0.152 0.000 1.311 95 I CB 0.703 38.783 38.000 0.134 0.000 1.401 95 I HN 0.723 nan 8.210 nan 0.000 0.491 96 T N 2.645 117.274 114.554 0.126 0.000 2.949 96 T HA 0.396 4.765 4.350 0.032 0.000 0.287 96 T C 0.936 175.615 174.700 -0.035 0.000 1.034 96 T CA -0.744 61.410 62.100 0.090 0.000 1.018 96 T CB 1.632 70.504 68.868 0.007 0.000 1.135 96 T HN 0.349 nan 8.240 nan 0.000 0.532 97 L N 0.670 121.671 121.223 -0.370 0.000 2.127 97 L HA 0.027 4.386 4.340 0.032 0.000 0.211 97 L C 2.155 179.031 176.870 0.011 0.000 1.089 97 L CA 1.920 56.422 54.840 -0.563 0.000 0.757 97 L CB -1.109 40.621 42.059 -0.548 0.000 0.899 97 L HN 0.786 nan 8.230 nan 0.000 0.434 98 E N -0.314 119.999 120.200 0.190 0.000 2.409 98 E HA -0.127 4.242 4.350 0.032 0.000 0.198 98 E C 1.448 178.213 176.600 0.276 0.000 1.024 98 E CA 0.890 57.455 56.400 0.275 0.000 0.861 98 E CB -0.254 29.597 29.700 0.252 0.000 0.788 98 E HN 0.576 nan 8.360 nan 0.000 0.521 99 D N 0.040 120.522 120.400 0.137 0.000 2.354 99 D HA -0.023 4.637 4.640 0.032 0.000 0.209 99 D C 0.594 176.752 176.300 -0.237 0.000 1.015 99 D CA 0.513 54.430 54.000 -0.139 0.000 0.867 99 D CB 0.116 40.716 40.800 -0.334 0.000 0.933 99 D HN 0.230 nan 8.370 nan 0.000 0.520 100 T N -0.973 113.585 114.554 0.007 0.000 2.849 100 T HA 0.150 4.519 4.350 0.032 0.000 0.284 100 T C 1.404 176.067 174.700 -0.063 0.000 1.004 100 T CA -0.770 61.340 62.100 0.017 0.000 1.021 100 T CB 1.830 70.744 68.868 0.077 0.000 1.013 100 T HN -0.181 nan 8.240 nan 0.000 0.527 101 L N 2.004 122.989 121.223 -0.397 0.000 1.971 101 L HA 0.061 4.421 4.340 0.032 0.000 0.215 101 L C -0.684 176.023 176.870 -0.271 0.000 1.072 101 L CA 2.007 56.378 54.840 -0.781 0.000 0.758 101 L CB -1.529 40.068 42.059 -0.769 0.000 0.889 101 L HN 0.589 nan 8.230 nan 0.000 0.433 102 P HA -0.061 nan 4.420 nan 0.000 0.219 102 P C 1.604 179.049 177.300 0.242 0.000 1.150 102 P CA 1.852 64.997 63.100 0.075 0.000 0.814 102 P CB -0.348 31.380 31.700 0.047 0.000 0.787 103 G N -1.128 107.844 108.800 0.287 0.000 2.403 103 G HA2 -0.264 3.716 3.960 0.032 0.000 0.216 103 G HA3 -0.264 3.716 3.960 0.032 0.000 0.216 103 G C 1.615 176.797 174.900 0.471 0.000 1.154 103 G CA 0.286 45.701 45.100 0.526 0.000 0.784 103 G HN 0.194 nan 8.290 nan 0.000 0.538 104 Y N 0.960 121.385 120.300 0.208 0.000 2.163 104 Y HA -0.005 4.574 4.550 0.048 0.000 0.288 104 Y C 2.879 178.853 175.900 0.124 0.000 1.136 104 Y CA 1.709 59.939 58.100 0.216 0.000 1.147 104 Y CB -0.099 38.563 38.460 0.336 0.000 0.987 104 Y HN 0.112 nan 8.280 nan 0.000 0.509 105 M N -0.844 118.874 119.600 0.196 0.000 2.117 105 M HA -0.196 4.304 4.480 0.032 0.000 0.262 105 M C 1.145 177.383 176.300 -0.102 0.000 1.065 105 M CA 1.262 56.519 55.300 -0.072 0.000 1.114 105 M CB -0.163 32.165 32.600 -0.453 0.000 1.361 105 M HN 0.231 nan 8.290 nan 0.000 0.408 106 L N -0.737 120.500 121.223 0.023 0.000 2.640 106 L HA 0.164 4.524 4.340 0.032 0.000 0.230 106 L C 0.420 177.547 176.870 0.429 0.000 1.123 106 L CA 0.115 54.993 54.840 0.064 0.000 0.900 106 L CB -1.690 40.202 42.059 -0.278 0.000 1.146 106 L HN 0.199 nan 8.230 nan 0.000 0.484 107 N N 0.732 119.681 118.700 0.415 0.000 2.357 107 N HA -0.091 4.669 4.740 0.032 0.000 0.257 107 N C 1.053 176.661 175.510 0.163 0.000 1.250 107 N CA 0.892 54.140 53.050 0.329 0.000 0.862 107 N CB 0.508 39.086 38.487 0.152 0.000 1.066 107 N HN 0.112 nan 8.380 nan 0.000 0.468 108 S N -0.323 115.444 115.700 0.112 0.000 2.981 108 S HA -0.215 4.274 4.470 0.032 0.000 0.274 108 S C 0.257 174.921 174.600 0.106 0.000 1.297 108 S CA 0.722 58.943 58.200 0.035 0.000 1.266 108 S CB -1.513 61.665 63.200 -0.037 0.000 1.542 108 S HN 0.537 nan 8.310 nan 0.000 0.674 109 L N 1.008 122.373 121.223 0.236 0.000 2.439 109 L HA 0.630 4.990 4.340 0.032 0.000 0.259 109 L C 0.269 177.323 176.870 0.306 0.000 1.129 109 L CA -0.613 54.393 54.840 0.276 0.000 0.803 109 L CB 0.904 43.150 42.059 0.312 0.000 1.161 109 L HN 0.028 nan 8.230 nan 0.000 0.462 110 V N 0.544 120.618 119.914 0.266 0.000 2.577 110 V HA 0.480 4.620 4.120 0.032 0.000 0.303 110 V C -1.135 175.080 176.094 0.201 0.000 1.042 110 V CA -0.426 61.894 62.300 0.033 0.000 0.872 110 V CB 1.551 33.357 31.823 -0.028 0.000 0.998 110 V HN 0.872 nan 8.190 nan 0.000 0.423 111 W N 4.262 125.467 121.300 -0.158 0.000 3.074 111 W HA 0.816 5.499 4.660 0.038 0.000 0.332 111 W C -1.166 175.215 176.519 -0.230 0.000 1.253 111 W CA -1.095 56.161 57.345 -0.148 0.000 1.180 111 W CB 1.096 30.425 29.460 -0.218 0.000 1.445 111 W HN 0.772 nan 8.180 nan 0.000 0.573 112 c N 0.753 119.377 118.600 0.040 0.000 3.082 112 c HA 0.925 5.515 4.570 0.032 0.000 0.324 112 c C 0.573 174.862 174.090 0.332 0.000 1.210 112 c CA -0.182 56.177 56.329 0.050 0.000 1.366 112 c CB 1.190 43.749 42.510 0.082 0.000 1.756 112 c HN 1.369 nan 8.230 nan 0.000 0.485 113 G N 1.481 110.518 108.800 0.396 0.000 2.606 113 G HA2 0.553 4.532 3.960 0.032 0.000 0.252 113 G HA3 0.553 4.532 3.960 0.032 0.000 0.252 113 G C -0.700 174.298 174.900 0.164 0.000 1.206 113 G CA 0.038 45.342 45.100 0.341 0.000 0.861 113 G HN 1.232 nan 8.290 nan 0.000 0.561 114 Q N -0.826 119.008 119.800 0.057 0.000 2.565 114 Q HA 0.494 4.853 4.340 0.032 0.000 0.294 114 Q C 0.345 176.334 176.000 -0.017 0.000 1.005 114 Q CA -1.096 54.720 55.803 0.022 0.000 0.771 114 Q CB 1.777 30.520 28.738 0.007 0.000 1.486 114 Q HN 0.381 nan 8.270 nan 0.000 0.422 115 R N -0.156 120.369 120.500 0.042 0.000 2.127 115 R HA 0.250 4.610 4.340 0.032 0.000 0.217 115 R C 0.535 176.939 176.300 0.174 0.000 1.074 115 R CA 0.979 57.148 56.100 0.116 0.000 0.991 115 R CB 0.228 30.584 30.300 0.094 0.000 0.895 115 R HN 0.662 nan 8.270 nan 0.000 0.450 116 A N 1.618 124.495 122.820 0.095 0.000 2.313 116 A HA 0.184 4.523 4.320 0.032 0.000 0.261 116 A C -0.318 177.330 177.584 0.105 0.000 1.090 116 A CA -0.597 51.515 52.037 0.124 0.000 0.807 116 A CB 0.200 19.243 19.000 0.072 0.000 1.055 116 A HN 0.274 nan 8.150 nan 0.000 0.492 117 N N 1.456 120.280 118.700 0.206 0.000 2.353 117 N HA 0.065 4.825 4.740 0.032 0.000 0.248 117 N C -2.056 173.478 175.510 0.041 0.000 1.240 117 N CA -0.290 52.874 53.050 0.190 0.000 0.862 117 N CB 0.383 38.999 38.487 0.215 0.000 1.086 117 N HN 0.413 nan 8.380 nan 0.000 0.453 118 P HA 0.135 nan 4.420 nan 0.000 0.249 118 P C 0.608 177.865 177.300 -0.072 0.000 1.583 118 P CA 0.101 63.286 63.100 0.142 0.000 0.988 118 P CB 0.068 31.927 31.700 0.265 0.000 1.530 119 G N 0.264 108.712 108.800 -0.588 0.000 2.179 119 G HA2 -0.263 3.717 3.960 0.032 0.000 0.260 119 G HA3 -0.263 3.717 3.960 0.032 0.000 0.260 119 G C -0.162 174.581 174.900 -0.262 0.000 0.977 119 G CA 0.315 44.627 45.100 -1.314 0.000 0.641 119 G HN 0.514 nan 8.290 nan 0.000 0.533 120 F N -1.218 118.643 119.950 -0.149 0.000 2.662 120 F HA 0.781 5.330 4.527 0.036 0.000 0.312 120 F C -1.059 174.804 175.800 0.106 0.000 1.113 120 F CA -2.960 55.099 58.000 0.098 0.000 0.951 120 F CB 0.932 40.178 39.000 0.410 0.000 1.344 120 F HN -0.051 nan 8.300 nan 0.000 0.462 121 N N 1.468 120.185 118.700 0.028 0.000 2.444 121 N HA 0.220 4.979 4.740 0.032 0.000 0.262 121 N C -0.209 175.230 175.510 -0.118 0.000 0.974 121 N CA -0.094 52.896 53.050 -0.100 0.000 0.933 121 N CB 1.330 39.822 38.487 0.009 0.000 1.137 121 N HN 0.880 nan 8.380 nan 0.000 0.498 122 E N 1.697 121.751 120.200 -0.244 0.000 2.479 122 E HA 0.076 4.445 4.350 0.032 0.000 0.193 122 E C 0.465 177.042 176.600 -0.038 0.000 1.049 122 E CA 0.381 56.691 56.400 -0.151 0.000 0.870 122 E CB 0.746 30.301 29.700 -0.241 0.000 0.944 122 E HN 0.487 nan 8.360 nan 0.000 0.492 123 K N -0.062 120.316 120.400 -0.037 0.000 2.504 123 K HA 0.186 4.525 4.320 0.032 0.000 0.203 123 K C -0.014 176.588 176.600 0.003 0.000 1.350 123 K CA 0.195 56.473 56.287 -0.014 0.000 0.953 123 K CB 2.019 34.504 32.500 -0.025 0.000 1.243 123 K HN -0.096 nan 8.250 nan 0.000 0.534 124 V N 0.868 120.786 119.914 0.006 0.000 3.000 124 V HA 0.358 4.497 4.120 0.032 0.000 0.300 124 V C -1.727 174.385 176.094 0.031 0.000 1.251 124 V CA -0.696 61.615 62.300 0.017 0.000 0.972 124 V CB 1.878 33.710 31.823 0.014 0.000 1.065 124 V HN 0.220 nan 8.190 nan 0.000 0.431 125 c N 5.962 124.583 118.600 0.034 0.000 2.779 125 c HA 0.778 5.367 4.570 0.032 0.000 0.314 125 c C -2.630 171.509 174.090 0.082 0.000 1.231 125 c CA -1.019 55.342 56.329 0.053 0.000 1.652 125 c CB 2.212 44.723 42.510 0.002 0.000 2.198 125 c HN 0.804 nan 8.230 nan 0.000 0.483 126 P HA 0.184 nan 4.420 nan 0.000 0.282 126 P C -0.774 176.654 177.300 0.214 0.000 1.249 126 P CA -0.169 63.023 63.100 0.153 0.000 0.806 126 P CB 0.436 32.219 31.700 0.138 0.000 0.984 127 D N 1.524 122.007 120.400 0.139 0.000 2.488 127 D HA -0.073 4.586 4.640 0.032 0.000 0.238 127 D C 0.197 176.652 176.300 0.259 0.000 1.138 127 D CA 0.188 54.277 54.000 0.148 0.000 0.873 127 D CB 0.373 41.225 40.800 0.086 0.000 1.183 127 D HN 0.177 nan 8.370 nan 0.000 0.458 128 F N 2.752 122.699 119.950 -0.005 0.000 2.558 128 F HA -0.033 4.514 4.527 0.033 0.000 0.298 128 F C 2.360 178.171 175.800 0.019 0.000 1.119 128 F CA 0.465 58.467 58.000 0.003 0.000 1.451 128 F CB -0.255 38.746 39.000 0.001 0.000 1.091 128 F HN 0.564 nan 8.300 nan 0.000 0.563 129 K N -0.094 120.392 120.400 0.144 0.000 2.293 129 K HA -0.246 4.094 4.320 0.032 0.000 0.204 129 K C 1.763 178.372 176.600 0.015 0.000 1.045 129 K CA 1.914 58.243 56.287 0.070 0.000 0.933 129 K CB -1.027 31.511 32.500 0.063 0.000 0.736 129 K HN 0.341 nan 8.250 nan 0.000 0.463 130 T N -1.540 113.010 114.554 -0.007 0.000 3.035 130 T HA 0.028 4.397 4.350 0.032 0.000 0.268 130 T C 0.989 175.621 174.700 -0.113 0.000 1.109 130 T CA 0.253 62.324 62.100 -0.047 0.000 1.119 130 T CB -0.427 68.420 68.868 -0.034 0.000 0.900 130 T HN 0.310 nan 8.240 nan 0.000 0.503 131 c N 1.953 120.430 118.600 -0.205 0.000 2.345 131 c HA 0.662 5.251 4.570 0.032 0.000 0.370 131 c C -2.260 171.734 174.090 -0.160 0.000 1.209 131 c CA -1.717 54.446 56.329 -0.275 0.000 2.133 131 c CB 1.320 43.458 42.510 -0.620 0.000 2.293 131 c HN 0.343 nan 8.230 nan 0.000 0.544 132 P HA 0.053 nan 4.420 nan 0.000 0.269 132 P C 0.780 178.067 177.300 -0.023 0.000 1.209 132 P CA 0.204 63.270 63.100 -0.056 0.000 0.776 132 P CB 0.369 32.043 31.700 -0.043 0.000 0.876 133 V N 2.614 122.534 119.914 0.010 0.000 2.278 133 V HA -0.314 3.825 4.120 0.032 0.000 0.251 133 V C 2.211 178.355 176.094 0.083 0.000 1.062 133 V CA 2.544 64.872 62.300 0.047 0.000 1.038 133 V CB -0.990 30.848 31.823 0.024 0.000 0.646 133 V HN 0.720 nan 8.190 nan 0.000 0.447 134 Q N 0.108 119.948 119.800 0.067 0.000 2.224 134 Q HA -0.101 4.259 4.340 0.032 0.000 0.203 134 Q C 2.020 178.096 176.000 0.127 0.000 0.970 134 Q CA 2.136 58.000 55.803 0.102 0.000 0.865 134 Q CB -0.572 28.212 28.738 0.076 0.000 0.922 134 Q HN 0.672 nan 8.270 nan 0.000 0.445 135 A N 1.731 124.603 122.820 0.086 0.000 1.903 135 A HA -0.010 4.329 4.320 0.032 0.000 0.213 135 A C 2.250 179.980 177.584 0.243 0.000 1.185 135 A CA 0.677 52.777 52.037 0.104 0.000 0.628 135 A CB -0.273 18.691 19.000 -0.062 0.000 0.830 135 A HN 0.325 nan 8.150 nan 0.000 0.446 136 R N 0.101 120.722 120.500 0.202 0.000 2.105 136 R HA -0.126 4.234 4.340 0.032 0.000 0.239 136 R C 1.124 177.703 176.300 0.464 0.000 1.135 136 R CA 1.595 57.987 56.100 0.486 0.000 0.967 136 R CB -0.218 30.284 30.300 0.337 0.000 0.861 136 R HN 0.618 nan 8.270 nan 0.000 0.442 137 E N -0.062 120.344 120.200 0.342 0.000 2.463 137 E HA 0.014 4.384 4.350 0.032 0.000 0.193 137 E C 1.351 178.110 176.600 0.266 0.000 1.041 137 E CA -0.109 56.496 56.400 0.341 0.000 0.879 137 E CB 0.563 30.378 29.700 0.191 0.000 0.997 137 E HN 0.130 nan 8.360 nan 0.000 0.478 138 S N 0.405 116.298 115.700 0.320 0.000 2.368 138 S HA -0.190 4.299 4.470 0.032 0.000 0.225 138 S C 1.650 176.443 174.600 0.322 0.000 1.030 138 S CA 1.035 59.431 58.200 0.327 0.000 0.999 138 S CB -0.095 63.362 63.200 0.429 0.000 0.844 138 S HN 0.415 nan 8.310 nan 0.000 0.459 139 F N 0.218 120.245 119.950 0.128 0.000 2.094 139 F HA 0.155 4.698 4.527 0.028 0.000 0.291 139 F C 1.740 177.398 175.800 -0.236 0.000 1.109 139 F CA 1.350 59.204 58.000 -0.243 0.000 1.221 139 F CB -0.620 38.073 39.000 -0.511 0.000 1.014 139 F HN 0.263 nan 8.300 nan 0.000 0.473 140 W N 0.496 121.919 121.300 0.206 0.000 2.467 140 W HA 0.077 4.756 4.660 0.032 0.000 0.275 140 W C 2.544 179.048 176.519 -0.024 0.000 1.239 140 W CA 0.973 58.360 57.345 0.069 0.000 1.266 140 W CB -0.951 28.567 29.460 0.096 0.000 1.112 140 W HN 0.165 nan 8.180 nan 0.000 0.576 141 G N 0.236 109.084 108.800 0.081 0.000 2.414 141 G HA2 -0.295 3.684 3.960 0.032 0.000 0.215 141 G HA3 -0.295 3.684 3.960 0.032 0.000 0.215 141 G C 1.392 175.880 174.900 -0.687 0.000 1.188 141 G CA 1.243 45.861 45.100 -0.803 0.000 0.783 141 G HN 0.118 nan 8.290 nan 0.000 0.537 142 M N 1.623 120.913 119.600 -0.516 0.000 2.159 142 M HA 0.164 4.663 4.480 0.032 0.000 0.263 142 M C 2.611 178.298 176.300 -1.020 0.000 1.063 142 M CA 1.552 56.504 55.300 -0.580 0.000 1.110 142 M CB -0.406 31.970 32.600 -0.375 0.000 1.374 142 M HN 0.238 nan 8.290 nan 0.000 0.411 143 A N -1.018 120.997 122.820 -1.342 0.000 1.883 143 A HA -0.179 4.161 4.320 0.032 0.000 0.217 143 A C 2.253 179.649 177.584 -0.314 0.000 1.186 143 A CA 2.425 53.794 52.037 -1.114 0.000 0.624 143 A CB -1.220 17.377 19.000 -0.672 0.000 0.822 143 A HN 0.593 nan 8.150 nan 0.000 0.444 144 S N 0.197 115.846 115.700 -0.084 0.000 2.383 144 S HA -0.101 4.389 4.470 0.032 0.000 0.227 144 S C 2.257 177.008 174.600 0.251 0.000 1.026 144 S CA 1.366 59.696 58.200 0.215 0.000 0.981 144 S CB -0.312 63.111 63.200 0.371 0.000 0.818 144 S HN 0.655 nan 8.310 nan 0.000 0.472 145 S N 1.455 117.196 115.700 0.068 0.000 2.368 145 S HA -0.092 4.397 4.470 0.032 0.000 0.225 145 S C 2.123 176.794 174.600 0.117 0.000 1.030 145 S CA 1.201 59.466 58.200 0.109 0.000 0.999 145 S CB -0.524 62.700 63.200 0.038 0.000 0.844 145 S HN 0.524 nan 8.310 nan 0.000 0.459 146 S N 0.206 115.909 115.700 0.005 0.000 2.368 146 S HA -0.143 4.347 4.470 0.032 0.000 0.225 146 S C 1.726 176.451 174.600 0.208 0.000 1.030 146 S CA 1.159 59.402 58.200 0.071 0.000 0.999 146 S CB -0.508 62.686 63.200 -0.010 0.000 0.844 146 S HN 0.603 nan 8.310 nan 0.000 0.459 147 Y N 2.169 122.509 120.300 0.068 0.000 2.114 147 Y HA -0.024 4.540 4.550 0.023 0.000 0.284 147 Y C 2.434 178.436 175.900 0.170 0.000 1.143 147 Y CA 1.411 59.565 58.100 0.089 0.000 1.135 147 Y CB -1.147 37.349 38.460 0.061 0.000 0.980 147 Y HN 0.275 nan 8.280 nan 0.000 0.499 148 A N -0.256 122.796 122.820 0.385 0.000 1.903 148 A HA -0.362 3.977 4.320 0.032 0.000 0.219 148 A C 2.110 179.792 177.584 0.164 0.000 1.191 148 A CA 2.316 54.567 52.037 0.357 0.000 0.638 148 A CB -1.589 17.600 19.000 0.315 0.000 0.823 148 A HN 0.781 nan 8.150 nan 0.000 0.451 149 H N -0.276 118.845 119.070 0.086 0.000 2.457 149 H HA -0.024 4.549 4.556 0.028 0.000 0.297 149 H C 1.868 177.211 175.328 0.025 0.000 1.092 149 H CA 1.804 57.882 56.048 0.051 0.000 1.309 149 H CB -0.041 29.751 29.762 0.050 0.000 1.382 149 H HN 0.397 nan 8.280 nan 0.000 0.535 150 S N -0.354 115.324 115.700 -0.036 0.000 2.548 150 S HA 0.339 4.828 4.470 0.032 0.000 0.215 150 S C 0.700 175.218 174.600 -0.136 0.000 0.976 150 S CA 0.164 58.307 58.200 -0.095 0.000 0.908 150 S CB 0.043 63.238 63.200 -0.009 0.000 0.781 150 S HN 0.618 nan 8.310 nan 0.000 0.519 151 A N 1.964 124.696 122.820 -0.147 0.000 2.462 151 A HA 0.415 4.754 4.320 0.032 0.000 0.243 151 A C 0.194 177.713 177.584 -0.108 0.000 1.076 151 A CA 0.098 52.049 52.037 -0.144 0.000 0.773 151 A CB 0.301 19.251 19.000 -0.083 0.000 1.010 151 A HN 0.401 nan 8.150 nan 0.000 0.493 152 E N 0.577 120.724 120.200 -0.089 0.000 2.340 152 E HA 0.557 4.926 4.350 0.032 0.000 0.273 152 E C 0.340 176.909 176.600 -0.051 0.000 0.891 152 E CA -0.226 56.134 56.400 -0.067 0.000 0.757 152 E CB 2.009 31.677 29.700 -0.052 0.000 1.231 152 E HN 1.526 nan 8.360 nan 0.000 0.439 153 G N 2.127 110.900 108.800 -0.044 0.000 2.525 153 G HA2 -0.273 3.706 3.960 0.032 0.000 0.248 153 G HA3 -0.273 3.706 3.960 0.032 0.000 0.248 153 G C -0.615 174.261 174.900 -0.041 0.000 1.238 153 G CA -0.404 44.680 45.100 -0.027 0.000 0.926 153 G HN 0.576 nan 8.290 nan 0.000 0.574 154 E N 0.213 120.406 120.200 -0.011 0.000 2.338 154 E HA 0.431 4.801 4.350 0.032 0.000 0.272 154 E C 0.582 177.192 176.600 0.016 0.000 1.029 154 E CA -0.020 56.378 56.400 -0.003 0.000 0.872 154 E CB 1.771 31.489 29.700 0.031 0.000 1.015 154 E HN 1.059 nan 8.360 nan 0.000 0.417 155 V N 0.291 120.210 119.914 0.007 0.000 2.769 155 V HA 0.610 4.749 4.120 0.032 0.000 0.312 155 V C -0.113 176.035 176.094 0.091 0.000 1.058 155 V CA -0.604 61.748 62.300 0.087 0.000 0.952 155 V CB 1.961 33.885 31.823 0.168 0.000 1.019 155 V HN 0.534 nan 8.190 nan 0.000 0.445 156 T N 3.825 118.439 114.554 0.100 0.000 2.885 156 T HA 0.605 4.974 4.350 0.032 0.000 0.285 156 T C -1.567 173.194 174.700 0.102 0.000 1.019 156 T CA -0.094 62.011 62.100 0.007 0.000 1.010 156 T CB 1.308 70.031 68.868 -0.242 0.000 1.022 156 T HN 0.849 nan 8.240 nan 0.000 0.466 157 Y N 3.082 123.297 120.300 -0.142 0.000 2.346 157 Y HA 0.610 5.179 4.550 0.032 0.000 0.332 157 Y C -0.972 174.833 175.900 -0.158 0.000 0.985 157 Y CA -1.785 56.194 58.100 -0.201 0.000 1.112 157 Y CB 1.402 39.602 38.460 -0.433 0.000 1.170 157 Y HN 0.641 nan 8.280 nan 0.000 0.447 158 M N 8.566 128.054 119.600 -0.188 0.000 2.180 158 M HA 0.696 5.196 4.480 0.032 0.000 0.350 158 M C -1.511 174.547 176.300 -0.403 0.000 1.125 158 M CA -0.780 54.368 55.300 -0.252 0.000 1.031 158 M CB 0.621 33.161 32.600 -0.101 0.000 1.623 158 M HN 0.549 nan 8.290 nan 0.000 0.451 159 V N 1.201 120.873 119.914 -0.403 0.000 3.040 159 V HA 0.607 4.746 4.120 0.032 0.000 0.312 159 V C -1.002 174.997 176.094 -0.158 0.000 1.115 159 V CA -0.968 61.128 62.300 -0.340 0.000 0.998 159 V CB 1.904 33.465 31.823 -0.436 0.000 1.042 159 V HN 0.794 nan 8.190 nan 0.000 0.433 160 D N 1.974 122.336 120.400 -0.064 0.000 2.295 160 D HA 0.475 5.135 4.640 0.032 0.000 0.248 160 D C 0.848 177.154 176.300 0.010 0.000 1.154 160 D CA 0.592 54.586 54.000 -0.010 0.000 0.857 160 D CB 1.635 42.458 40.800 0.038 0.000 1.117 160 D HN 0.978 nan 8.370 nan 0.000 0.468 161 G N 1.889 110.712 108.800 0.038 0.000 3.393 161 G HA2 0.080 4.059 3.960 0.032 0.000 0.255 161 G HA3 0.080 4.059 3.960 0.032 0.000 0.255 161 G C 0.578 175.607 174.900 0.215 0.000 1.097 161 G CA -0.318 44.869 45.100 0.144 0.000 0.780 161 G HN 0.399 nan 8.290 nan 0.000 0.540 162 S N -0.001 115.776 115.700 0.130 0.000 3.009 162 S HA 0.196 4.685 4.470 0.032 0.000 0.254 162 S C -0.091 174.540 174.600 0.051 0.000 1.004 162 S CA -0.544 57.708 58.200 0.087 0.000 1.119 162 S CB 0.293 63.547 63.200 0.090 0.000 1.075 162 S HN 0.258 nan 8.310 nan 0.000 0.618 163 N N 3.200 121.931 118.700 0.053 0.000 2.485 163 N HA 0.301 5.061 4.740 0.032 0.000 0.243 163 N C -2.070 173.463 175.510 0.037 0.000 0.987 163 N CA -1.910 51.166 53.050 0.043 0.000 0.940 163 N CB 1.637 40.153 38.487 0.049 0.000 1.122 163 N HN -0.005 nan 8.380 nan 0.000 0.509 164 P HA -0.036 nan 4.420 nan 0.000 0.226 164 P C 0.288 177.602 177.300 0.024 0.000 1.153 164 P CA 1.103 64.217 63.100 0.023 0.000 0.777 164 P CB 0.549 32.258 31.700 0.015 0.000 0.794 165 K N -0.934 119.482 120.400 0.027 0.000 2.354 165 K HA 0.215 4.554 4.320 0.032 0.000 0.194 165 K C -0.007 176.611 176.600 0.030 0.000 1.038 165 K CA 0.248 56.551 56.287 0.026 0.000 1.052 165 K CB 0.988 33.504 32.500 0.026 0.000 0.861 165 K HN -0.043 nan 8.250 nan 0.000 0.535 166 V N 3.286 123.222 119.914 0.037 0.000 2.462 166 V HA 0.216 4.355 4.120 0.032 0.000 0.288 166 V C -2.638 173.483 176.094 0.046 0.000 1.020 166 V CA -2.035 60.290 62.300 0.041 0.000 0.857 166 V CB 1.440 33.295 31.823 0.054 0.000 1.013 166 V HN -0.018 nan 8.190 nan 0.000 0.431 167 P HA 0.181 nan 4.420 nan 0.000 0.269 167 P C 0.926 178.269 177.300 0.073 0.000 1.215 167 P CA 0.129 63.263 63.100 0.056 0.000 0.780 167 P CB 0.951 32.680 31.700 0.048 0.000 0.898 168 A N 2.305 125.181 122.820 0.092 0.000 1.892 168 A HA -0.181 4.158 4.320 0.032 0.000 0.218 168 A C 0.670 178.355 177.584 0.168 0.000 1.188 168 A CA 1.635 53.726 52.037 0.089 0.000 0.631 168 A CB -1.202 17.847 19.000 0.082 0.000 0.822 168 A HN 0.645 nan 8.150 nan 0.000 0.447 169 Y N -0.029 120.345 120.300 0.123 0.000 2.331 169 Y HA 0.625 5.194 4.550 0.031 0.000 0.334 169 Y C -0.289 175.703 175.900 0.153 0.000 0.960 169 Y CA -1.211 57.018 58.100 0.215 0.000 1.130 169 Y CB 1.007 39.626 38.460 0.265 0.000 1.164 169 Y HN 0.161 nan 8.280 nan 0.000 0.458 170 R N 7.032 127.134 120.500 -0.662 0.000 2.534 170 R HA 0.316 4.676 4.340 0.032 0.000 0.301 170 R C -2.256 173.556 176.300 -0.813 0.000 0.961 170 R CA -1.957 53.802 56.100 -0.569 0.000 0.871 170 R CB 1.779 31.949 30.300 -0.217 0.000 1.170 170 R HN 0.459 nan 8.270 nan 0.000 0.446 171 P HA -0.193 nan 4.420 nan 0.000 0.218 171 P C 0.281 177.432 177.300 -0.248 0.000 1.146 171 P CA 1.316 64.227 63.100 -0.315 0.000 0.813 171 P CB 0.230 31.843 31.700 -0.144 0.000 0.778 172 D N -1.806 118.464 120.400 -0.216 0.000 2.368 172 D HA 0.015 4.674 4.640 0.032 0.000 0.218 172 D C 0.422 176.632 176.300 -0.149 0.000 1.112 172 D CA 0.024 53.914 54.000 -0.182 0.000 0.834 172 D CB -0.391 40.331 40.800 -0.130 0.000 0.953 172 D HN 0.139 nan 8.370 nan 0.000 0.505 173 S N -0.691 114.945 115.700 -0.106 0.000 2.617 173 S HA 0.178 4.667 4.470 0.032 0.000 0.259 173 S C 1.012 175.635 174.600 0.038 0.000 1.301 173 S CA -0.602 57.621 58.200 0.038 0.000 0.984 173 S CB 0.338 63.610 63.200 0.120 0.000 0.954 173 S HN -0.056 nan 8.310 nan 0.000 0.572 174 F N -0.104 119.922 119.950 0.128 0.000 2.134 174 F HA 0.040 4.586 4.527 0.032 0.000 0.299 174 F C 1.974 177.892 175.800 0.197 0.000 1.097 174 F CA 1.332 59.486 58.000 0.257 0.000 1.264 174 F CB -0.697 38.439 39.000 0.227 0.000 1.001 174 F HN 0.700 nan 8.300 nan 0.000 0.479 175 F N 0.698 120.751 119.950 0.172 0.000 2.134 175 F HA -0.033 4.512 4.527 0.030 0.000 0.299 175 F C 2.389 178.140 175.800 -0.082 0.000 1.097 175 F CA 1.543 59.516 58.000 -0.046 0.000 1.264 175 F CB -1.005 37.828 39.000 -0.279 0.000 1.001 175 F HN -0.064 nan 8.300 nan 0.000 0.479 176 G N -0.109 108.671 108.800 -0.034 0.000 2.418 176 G HA2 -0.233 3.747 3.960 0.032 0.000 0.217 176 G HA3 -0.233 3.747 3.960 0.032 0.000 0.217 176 G C 1.718 176.458 174.900 -0.266 0.000 1.158 176 G CA 0.908 45.940 45.100 -0.114 0.000 0.771 176 G HN 0.363 nan 8.290 nan 0.000 0.545 177 K N -1.387 118.792 120.400 -0.368 0.000 2.276 177 K HA 0.178 4.517 4.320 0.032 0.000 0.198 177 K C 1.573 177.816 176.600 -0.595 0.000 1.052 177 K CA 0.462 56.396 56.287 -0.588 0.000 0.984 177 K CB 0.287 32.173 32.500 -1.024 0.000 0.836 177 K HN 0.425 nan 8.250 nan 0.000 0.490 178 Y N -0.903 119.309 120.300 -0.147 0.000 2.430 178 Y HA 0.246 4.816 4.550 0.035 0.000 0.254 178 Y C 1.937 177.772 175.900 -0.108 0.000 1.088 178 Y CA -0.101 57.950 58.100 -0.082 0.000 1.267 178 Y CB 0.285 38.755 38.460 0.018 0.000 1.204 178 Y HN 0.019 nan 8.280 nan 0.000 0.515 179 G N 0.028 108.725 108.800 -0.171 0.000 2.664 179 G HA2 -0.085 3.894 3.960 0.032 0.000 0.216 179 G HA3 -0.085 3.894 3.960 0.032 0.000 0.216 179 G C 1.425 175.842 174.900 -0.804 0.000 1.243 179 G CA 0.531 45.352 45.100 -0.466 0.000 0.859 179 G HN 0.178 nan 8.290 nan 0.000 0.574 180 L N 1.991 122.391 121.223 -1.371 0.000 2.013 180 L HA 0.018 4.378 4.340 0.032 0.000 0.212 180 L C -0.168 176.501 176.870 -0.335 0.000 1.073 180 L CA 2.029 56.366 54.840 -0.838 0.000 0.753 180 L CB -1.016 40.551 42.059 -0.820 0.000 0.890 180 L HN 0.120 nan 8.230 nan 0.000 0.432 181 P HA -0.093 nan 4.420 nan 0.000 0.223 181 P C 0.643 177.909 177.300 -0.056 0.000 1.144 181 P CA 1.291 64.313 63.100 -0.130 0.000 0.783 181 P CB -0.063 31.559 31.700 -0.131 0.000 0.771 182 N N -1.523 117.142 118.700 -0.059 0.000 2.205 182 N HA 0.116 4.875 4.740 0.032 0.000 0.201 182 N C 0.200 175.757 175.510 0.079 0.000 1.128 182 N CA 0.016 53.091 53.050 0.041 0.000 0.867 182 N CB 0.260 38.794 38.487 0.078 0.000 0.996 182 N HN 0.213 nan 8.380 nan 0.000 0.503 183 L N 1.754 122.999 121.223 0.037 0.000 2.410 183 L HA 0.105 4.464 4.340 0.032 0.000 0.273 183 L C 1.314 178.300 176.870 0.193 0.000 1.152 183 L CA 0.011 54.887 54.840 0.060 0.000 0.855 183 L CB 0.596 42.632 42.059 -0.038 0.000 1.129 183 L HN 0.091 nan 8.230 nan 0.000 0.463 184 T N -1.304 113.321 114.554 0.119 0.000 2.880 184 T HA 0.128 4.497 4.350 0.032 0.000 0.279 184 T C 0.991 175.842 174.700 0.253 0.000 0.990 184 T CA -0.503 61.687 62.100 0.148 0.000 0.938 184 T CB 0.711 69.587 68.868 0.013 0.000 1.206 184 T HN 0.644 nan 8.240 nan 0.000 0.573 185 N N -0.154 118.662 118.700 0.193 0.000 2.571 185 N HA -0.048 4.712 4.740 0.032 0.000 0.189 185 N C 1.114 176.715 175.510 0.151 0.000 1.154 185 N CA 0.318 53.504 53.050 0.225 0.000 0.907 185 N CB -0.334 38.230 38.487 0.129 0.000 0.977 185 N HN 0.421 nan 8.380 nan 0.000 0.449 186 K N 0.173 120.615 120.400 0.071 0.000 2.288 186 K HA 0.093 4.433 4.320 0.032 0.000 0.201 186 K C 0.026 176.624 176.600 -0.005 0.000 1.048 186 K CA 0.133 56.431 56.287 0.018 0.000 0.956 186 K CB -0.044 32.436 32.500 -0.033 0.000 0.746 186 K HN 0.163 nan 8.250 nan 0.000 0.461 187 V N 2.408 122.298 119.914 -0.040 0.000 2.555 187 V HA -0.013 4.127 4.120 0.032 0.000 0.286 187 V C 1.648 177.677 176.094 -0.107 0.000 1.044 187 V CA 0.363 62.521 62.300 -0.237 0.000 1.026 187 V CB 1.221 32.661 31.823 -0.640 0.000 0.981 187 V HN 0.368 nan 8.190 nan 0.000 0.480 188 T N 1.874 116.385 114.554 -0.072 0.000 3.023 188 T HA 0.235 4.605 4.350 0.032 0.000 0.249 188 T C 0.635 175.394 174.700 0.100 0.000 1.050 188 T CA -0.065 62.083 62.100 0.080 0.000 1.088 188 T CB 0.331 69.230 68.868 0.052 0.000 0.946 188 T HN 0.560 nan 8.240 nan 0.000 0.480 189 R N 0.172 120.654 120.500 -0.030 0.000 2.594 189 R HA 0.572 4.932 4.340 0.032 0.000 0.265 189 R C -2.454 173.824 176.300 -0.037 0.000 1.070 189 R CA -0.612 55.511 56.100 0.037 0.000 0.909 189 R CB 2.155 32.478 30.300 0.039 0.000 1.243 189 R HN 0.074 nan 8.270 nan 0.000 0.455 190 V N 4.063 124.005 119.914 0.047 0.000 2.370 190 V HA 0.404 4.543 4.120 0.032 0.000 0.283 190 V C -0.413 175.626 176.094 -0.093 0.000 1.023 190 V CA -0.654 61.667 62.300 0.034 0.000 0.857 190 V CB 1.561 33.493 31.823 0.183 0.000 0.985 190 V HN 0.647 nan 8.190 nan 0.000 0.443 191 K N 4.067 124.410 120.400 -0.095 0.000 2.293 191 K HA 0.632 4.972 4.320 0.032 0.000 0.267 191 K C -1.007 175.498 176.600 -0.158 0.000 1.010 191 K CA -0.543 55.638 56.287 -0.177 0.000 0.875 191 K CB 2.096 34.557 32.500 -0.066 0.000 1.106 191 K HN 0.444 nan 8.250 nan 0.000 0.450 192 V N 5.127 124.877 119.914 -0.274 0.000 2.427 192 V HA 0.377 4.516 4.120 0.032 0.000 0.286 192 V C 0.038 176.031 176.094 -0.168 0.000 1.034 192 V CA -0.724 61.478 62.300 -0.164 0.000 0.893 192 V CB 1.239 32.999 31.823 -0.105 0.000 0.982 192 V HN 0.647 nan 8.190 nan 0.000 0.452 193 I N 4.999 125.464 120.570 -0.175 0.000 2.354 193 I HA 0.351 4.541 4.170 0.032 0.000 0.286 193 I C -0.482 175.496 176.117 -0.232 0.000 1.007 193 I CA -0.678 60.508 61.300 -0.190 0.000 1.167 193 I CB 1.788 39.678 38.000 -0.184 0.000 1.320 193 I HN 0.270 nan 8.210 nan 0.000 0.458 194 V N 7.200 126.969 119.914 -0.242 0.000 2.406 194 V HA 0.196 4.335 4.120 0.032 0.000 0.272 194 V C 0.039 175.890 176.094 -0.405 0.000 1.043 194 V CA -0.512 61.609 62.300 -0.298 0.000 0.915 194 V CB 1.514 33.167 31.823 -0.282 0.000 0.988 194 V HN 0.437 nan 8.190 nan 0.000 0.466 195 L N 6.093 127.131 121.223 -0.308 0.000 2.278 195 L HA 0.409 4.769 4.340 0.032 0.000 0.287 195 L C -0.024 176.725 176.870 -0.202 0.000 1.072 195 L CA 0.350 55.041 54.840 -0.250 0.000 0.819 195 L CB 0.242 42.217 42.059 -0.140 0.000 1.176 195 L HN 0.633 nan 8.230 nan 0.000 0.435 196 H N 4.874 123.906 119.070 -0.063 0.000 2.641 196 H HA 0.385 4.961 4.556 0.033 0.000 0.295 196 H C -0.263 175.040 175.328 -0.042 0.000 1.070 196 H CA -0.856 55.165 56.048 -0.045 0.000 1.257 196 H CB 0.654 30.390 29.762 -0.044 0.000 1.393 196 H HN 0.500 nan 8.280 nan 0.000 0.464 197 R N 2.669 123.223 120.500 0.090 0.000 2.623 197 R HA 0.083 4.443 4.340 0.032 0.000 0.271 197 R C -0.096 176.224 176.300 0.032 0.000 1.043 197 R CA -0.347 55.777 56.100 0.040 0.000 1.083 197 R CB 0.657 30.977 30.300 0.033 0.000 0.974 197 R HN 0.453 nan 8.270 nan 0.000 0.436 198 L N 1.826 123.059 121.223 0.017 0.000 2.453 198 L HA 0.047 4.406 4.340 0.032 0.000 0.272 198 L C 1.505 178.379 176.870 0.007 0.000 1.182 198 L CA 0.716 55.562 54.840 0.010 0.000 0.858 198 L CB 0.472 42.535 42.059 0.007 0.000 1.120 198 L HN 1.032 nan 8.230 nan 0.000 0.474 199 G N 1.803 110.604 108.800 0.001 0.000 2.155 199 G HA2 -0.249 3.731 3.960 0.032 0.000 0.257 199 G HA3 -0.249 3.731 3.960 0.032 0.000 0.257 199 G C 0.133 175.031 174.900 -0.003 0.000 0.983 199 G CA 0.111 45.210 45.100 -0.002 0.000 0.676 199 G HN 0.680 nan 8.290 nan 0.000 0.528 200 E N -0.414 119.784 120.200 -0.003 0.000 2.221 200 E HA 0.469 4.838 4.350 0.032 0.000 0.268 200 E C 0.101 176.686 176.600 -0.026 0.000 0.933 200 E CA -0.960 55.437 56.400 -0.005 0.000 0.809 200 E CB 1.433 31.138 29.700 0.008 0.000 1.190 200 E HN 0.196 nan 8.360 nan 0.000 0.406 201 K N 2.228 122.612 120.400 -0.028 0.000 2.350 201 K HA 0.154 4.493 4.320 0.032 0.000 0.279 201 K C -0.404 176.148 176.600 -0.080 0.000 1.027 201 K CA -0.251 56.006 56.287 -0.049 0.000 0.969 201 K CB 0.397 32.877 32.500 -0.034 0.000 0.954 201 K HN 0.422 nan 8.250 nan 0.000 0.474 202 I N 6.221 126.698 120.570 -0.154 0.000 2.587 202 I HA -0.110 4.079 4.170 0.032 0.000 0.284 202 I C 1.085 177.116 176.117 -0.144 0.000 1.134 202 I CA -0.189 60.942 61.300 -0.282 0.000 1.410 202 I CB 0.551 38.246 38.000 -0.508 0.000 1.392 202 I HN 0.672 nan 8.210 nan 0.000 0.545 203 I N 4.180 124.710 120.570 -0.067 0.000 2.947 203 I HA 0.177 4.367 4.170 0.032 0.000 0.263 203 I C 0.877 177.011 176.117 0.028 0.000 1.130 203 I CA 0.949 62.246 61.300 -0.005 0.000 1.448 203 I CB -0.359 37.655 38.000 0.024 0.000 1.222 203 I HN 0.502 nan 8.210 nan 0.000 0.453 204 E N 1.762 122.015 120.200 0.089 0.000 2.256 204 E HA 0.524 4.893 4.350 0.032 0.000 0.267 204 E C -0.618 176.098 176.600 0.194 0.000 0.892 204 E CA -0.505 55.967 56.400 0.120 0.000 0.775 204 E CB 3.070 32.841 29.700 0.118 0.000 1.207 204 E HN 0.063 nan 8.360 nan 0.000 0.420 205 K N 0.658 121.139 120.400 0.135 0.000 2.508 205 K HA 0.379 4.719 4.320 0.032 0.000 0.260 205 K C -0.713 175.951 176.600 0.107 0.000 0.949 205 K CA -0.737 55.633 56.287 0.138 0.000 0.834 205 K CB 2.041 34.595 32.500 0.091 0.000 1.365 205 K HN 0.526 nan 8.250 nan 0.000 0.437 206 c N 0.696 119.356 118.600 0.100 0.000 2.665 206 c HA 0.173 4.763 4.570 0.032 0.000 0.416 206 c C 1.728 175.881 174.090 0.105 0.000 1.305 206 c CA 1.687 58.083 56.329 0.113 0.000 1.903 206 c CB -0.840 41.726 42.510 0.094 0.000 2.704 206 c HN 1.109 nan 8.230 nan 0.000 0.629 207 G N 1.496 110.368 108.800 0.120 0.000 2.168 207 G HA2 0.078 4.058 3.960 0.032 0.000 0.263 207 G HA3 0.078 4.058 3.960 0.032 0.000 0.263 207 G C -0.042 174.887 174.900 0.048 0.000 0.977 207 G CA 0.488 45.633 45.100 0.075 0.000 0.659 207 G HN 1.629 nan 8.290 nan 0.000 0.533 208 A N -1.617 121.237 122.820 0.057 0.000 2.515 208 A HA 1.044 5.383 4.320 0.032 0.000 0.296 208 A C 1.395 179.011 177.584 0.053 0.000 1.094 208 A CA 1.129 53.194 52.037 0.045 0.000 0.718 208 A CB 1.023 20.050 19.000 0.045 0.000 1.307 208 A HN 2.188 nan 8.150 nan 0.000 0.408 209 G N 0.811 109.638 108.800 0.045 0.000 2.583 209 G HA2 -0.224 3.755 3.960 0.032 0.000 0.292 209 G HA3 -0.224 3.755 3.960 0.032 0.000 0.292 209 G C 1.508 176.453 174.900 0.075 0.000 1.203 209 G CA 1.684 46.817 45.100 0.055 0.000 0.987 209 G HN 2.308 nan 8.290 nan 0.000 0.554 210 S N 0.096 115.861 115.700 0.109 0.000 2.428 210 S HA 0.183 4.673 4.470 0.032 0.000 0.230 210 S C 2.527 177.242 174.600 0.191 0.000 1.014 210 S CA 1.627 59.933 58.200 0.177 0.000 0.957 210 S CB -0.149 63.172 63.200 0.203 0.000 0.784 210 S HN 0.701 nan 8.310 nan 0.000 0.499 211 L N 0.107 121.416 121.223 0.144 0.000 2.201 211 L HA 0.032 4.392 4.340 0.032 0.000 0.212 211 L C 2.516 179.402 176.870 0.027 0.000 1.105 211 L CA 0.761 55.677 54.840 0.128 0.000 0.775 211 L CB -0.490 41.657 42.059 0.146 0.000 0.913 211 L HN 0.339 nan 8.230 nan 0.000 0.440 212 L N -0.356 120.872 121.223 0.009 0.000 2.131 212 L HA -0.098 4.262 4.340 0.032 0.000 0.206 212 L C 1.971 178.780 176.870 -0.102 0.000 1.087 212 L CA 1.628 56.431 54.840 -0.062 0.000 0.767 212 L CB -0.525 41.520 42.059 -0.022 0.000 0.917 212 L HN 0.117 nan 8.230 nan 0.000 0.441 213 D N -0.268 120.113 120.400 -0.032 0.000 2.133 213 D HA -0.229 4.431 4.640 0.032 0.000 0.195 213 D C 2.143 178.343 176.300 -0.166 0.000 0.997 213 D CA 1.632 55.609 54.000 -0.039 0.000 0.840 213 D CB -0.294 40.558 40.800 0.087 0.000 0.947 213 D HN 0.300 nan 8.370 nan 0.000 0.452 214 L N 1.200 122.278 121.223 -0.243 0.000 2.056 214 L HA -0.109 4.250 4.340 0.032 0.000 0.207 214 L C 2.116 178.690 176.870 -0.494 0.000 1.078 214 L CA 1.766 56.312 54.840 -0.490 0.000 0.749 214 L CB -0.738 41.085 42.059 -0.393 0.000 0.901 214 L HN -0.010 nan 8.230 nan 0.000 0.433 215 E N -0.359 119.430 120.200 -0.686 0.000 2.070 215 E HA -0.307 4.063 4.350 0.032 0.000 0.197 215 E C 2.127 178.358 176.600 -0.615 0.000 1.004 215 E CA 1.881 57.555 56.400 -1.211 0.000 0.805 215 E CB -0.046 29.094 29.700 -0.933 0.000 0.744 215 E HN 0.533 nan 8.360 nan 0.000 0.451 216 K N 0.033 120.213 120.400 -0.367 0.000 2.057 216 K HA -0.112 4.227 4.320 0.032 0.000 0.206 216 K C 2.295 178.763 176.600 -0.219 0.000 1.050 216 K CA 1.193 57.339 56.287 -0.236 0.000 0.935 216 K CB -0.117 32.289 32.500 -0.157 0.000 0.715 216 K HN 0.187 nan 8.250 nan 0.000 0.439 217 L N 0.537 121.623 121.223 -0.228 0.000 2.017 217 L HA -0.205 4.154 4.340 0.032 0.000 0.208 217 L C 2.338 179.097 176.870 -0.185 0.000 1.073 217 L CA 0.961 55.683 54.840 -0.197 0.000 0.745 217 L CB -0.475 41.461 42.059 -0.205 0.000 0.894 217 L HN 0.003 nan 8.230 nan 0.000 0.432 218 V N -0.078 119.741 119.914 -0.159 0.000 2.295 218 V HA -0.312 3.827 4.120 0.032 0.000 0.246 218 V C 2.461 178.516 176.094 -0.065 0.000 1.049 218 V CA 1.878 64.181 62.300 0.006 0.000 1.024 218 V CB -0.476 31.446 31.823 0.165 0.000 0.648 218 V HN 0.400 nan 8.190 nan 0.000 0.447 219 K N 0.218 120.543 120.400 -0.126 0.000 2.097 219 K HA -0.055 4.284 4.320 0.032 0.000 0.205 219 K C 2.166 178.612 176.600 -0.257 0.000 1.050 219 K CA 1.367 57.579 56.287 -0.124 0.000 0.938 219 K CB -0.422 32.018 32.500 -0.099 0.000 0.718 219 K HN 0.471 nan 8.250 nan 0.000 0.442 220 A N 1.077 123.722 122.820 -0.292 0.000 2.121 220 A HA -0.122 4.218 4.320 0.032 0.000 0.218 220 A C 1.501 178.691 177.584 -0.657 0.000 1.154 220 A CA 1.250 53.049 52.037 -0.397 0.000 0.679 220 A CB -0.137 18.708 19.000 -0.259 0.000 0.795 220 A HN 0.129 nan 8.150 nan 0.000 0.458 221 K N -0.396 119.642 120.400 -0.602 0.000 2.458 221 K HA 0.049 4.388 4.320 0.032 0.000 0.194 221 K C -0.287 175.758 176.600 -0.925 0.000 1.024 221 K CA 0.151 55.970 56.287 -0.781 0.000 1.108 221 K CB -0.101 31.936 32.500 -0.770 0.000 0.846 221 K HN 0.628 nan 8.250 nan 0.000 0.518 222 H N -1.341 117.497 119.070 -0.386 0.000 2.822 222 H HA -0.199 4.376 4.556 0.032 0.000 0.295 222 H C -0.659 174.576 175.328 -0.156 0.000 1.151 222 H CA 0.619 56.525 56.048 -0.238 0.000 1.151 222 H CB -2.513 27.147 29.762 -0.171 0.000 1.343 222 H HN 0.063 nan 8.280 nan 0.000 0.382 223 F N 0.520 120.511 119.950 0.069 0.000 2.375 223 F HA 0.586 5.134 4.527 0.034 0.000 0.333 223 F C 1.258 177.120 175.800 0.102 0.000 1.104 223 F CA -0.501 57.548 58.000 0.081 0.000 1.149 223 F CB 0.733 39.777 39.000 0.073 0.000 1.190 223 F HN 0.220 nan 8.300 nan 0.000 0.533 224 A N 2.622 125.626 122.820 0.306 0.000 2.327 224 A HA 0.527 4.867 4.320 0.032 0.000 0.255 224 A C -1.231 176.527 177.584 0.290 0.000 1.099 224 A CA -0.034 52.139 52.037 0.227 0.000 0.801 224 A CB 0.117 19.207 19.000 0.150 0.000 1.062 224 A HN 0.673 nan 8.150 nan 0.000 0.496 225 F N 0.181 120.180 119.950 0.082 0.000 2.596 225 F HA 0.535 5.082 4.527 0.032 0.000 0.311 225 F C -1.289 174.541 175.800 0.050 0.000 1.116 225 F CA -0.610 57.431 58.000 0.069 0.000 0.957 225 F CB 1.890 40.925 39.000 0.057 0.000 1.250 225 F HN 0.814 nan 8.300 nan 0.000 0.444 226 D N 3.217 123.194 120.400 -0.706 0.000 2.579 226 D HA 0.602 5.262 4.640 0.032 0.000 0.257 226 D C -1.713 174.142 176.300 -0.741 0.000 1.176 226 D CA -0.643 53.038 54.000 -0.531 0.000 0.914 226 D CB 2.001 42.688 40.800 -0.188 0.000 1.431 226 D HN 0.685 nan 8.370 nan 0.000 0.454 227 c N 1.271 119.672 118.600 -0.333 0.000 2.811 227 c HA 0.766 5.355 4.570 0.032 0.000 0.352 227 c C -1.593 172.435 174.090 -0.104 0.000 1.098 227 c CA -0.165 56.031 56.329 -0.222 0.000 1.295 227 c CB 0.378 42.865 42.510 -0.037 0.000 1.758 227 c HN 0.727 nan 8.230 nan 0.000 0.488 228 V N 2.886 122.736 119.914 -0.108 0.000 3.007 228 V HA 0.727 4.867 4.120 0.032 0.000 0.311 228 V C -0.862 175.156 176.094 -0.126 0.000 1.120 228 V CA -0.637 61.609 62.300 -0.089 0.000 0.980 228 V CB 1.876 33.648 31.823 -0.084 0.000 1.033 228 V HN 0.845 nan 8.190 nan 0.000 0.429 229 E N 1.849 121.979 120.200 -0.117 0.000 2.145 229 E HA 0.474 4.844 4.350 0.032 0.000 0.270 229 E C -0.688 175.805 176.600 -0.177 0.000 0.906 229 E CA -0.767 55.511 56.400 -0.204 0.000 0.761 229 E CB 0.969 30.608 29.700 -0.102 0.000 1.116 229 E HN 0.778 nan 8.360 nan 0.000 0.408 230 N N 2.588 121.143 118.700 -0.242 0.000 2.705 230 N HA -0.122 4.638 4.740 0.032 0.000 0.255 230 N C -2.533 172.873 175.510 -0.174 0.000 1.008 230 N CA 0.320 53.253 53.050 -0.194 0.000 0.742 230 N CB -1.144 37.267 38.487 -0.127 0.000 0.906 230 N HN 0.422 nan 8.380 nan 0.000 0.541 231 P HA -0.087 nan 4.420 nan 0.000 0.263 231 P C 0.957 178.157 177.300 -0.167 0.000 1.175 231 P CA 0.252 63.272 63.100 -0.133 0.000 0.761 231 P CB 0.655 32.292 31.700 -0.103 0.000 0.794 232 R N 2.819 123.226 120.500 -0.155 0.000 2.159 232 R HA -0.260 4.099 4.340 0.032 0.000 0.252 232 R C 2.238 178.423 176.300 -0.193 0.000 1.144 232 R CA 2.467 58.403 56.100 -0.274 0.000 0.961 232 R CB -1.121 29.111 30.300 -0.114 0.000 0.877 232 R HN 0.606 nan 8.270 nan 0.000 0.444 233 A N 0.267 123.106 122.820 0.032 0.000 1.933 233 A HA -0.108 4.232 4.320 0.032 0.000 0.218 233 A C 2.359 179.983 177.584 0.066 0.000 1.175 233 A CA 1.472 53.631 52.037 0.203 0.000 0.628 233 A CB -0.381 18.814 19.000 0.326 0.000 0.814 233 A HN 0.151 nan 8.150 nan 0.000 0.444 234 V N -0.243 119.543 119.914 -0.213 0.000 2.307 234 V HA -0.205 3.934 4.120 0.032 0.000 0.245 234 V C 2.476 178.458 176.094 -0.187 0.000 1.045 234 V CA 1.810 63.901 62.300 -0.349 0.000 1.024 234 V CB -0.789 30.716 31.823 -0.531 0.000 0.651 234 V HN 0.614 nan 8.190 nan 0.000 0.449 235 L N -0.309 120.774 121.223 -0.233 0.000 2.042 235 L HA -0.168 4.192 4.340 0.032 0.000 0.210 235 L C 2.177 178.946 176.870 -0.168 0.000 1.076 235 L CA 2.157 56.851 54.840 -0.243 0.000 0.749 235 L CB -0.789 41.047 42.059 -0.372 0.000 0.893 235 L HN 0.230 nan 8.230 nan 0.000 0.432 236 F N -1.093 118.848 119.950 -0.015 0.000 2.171 236 F HA -0.176 4.370 4.527 0.032 0.000 0.300 236 F C 2.272 178.078 175.800 0.010 0.000 1.090 236 F CA 1.150 59.153 58.000 0.004 0.000 1.293 236 F CB -1.098 37.913 39.000 0.018 0.000 1.013 236 F HN 0.130 nan 8.300 nan 0.000 0.486 237 L N 0.175 121.513 121.223 0.191 0.000 2.012 237 L HA -0.204 4.156 4.340 0.032 0.000 0.210 237 L C 2.169 179.081 176.870 0.071 0.000 1.073 237 L CA 1.700 56.612 54.840 0.121 0.000 0.748 237 L CB -1.134 40.986 42.059 0.102 0.000 0.891 237 L HN 0.109 nan 8.230 nan 0.000 0.431 238 L N -1.729 119.511 121.223 0.030 0.000 1.989 238 L HA -0.322 4.037 4.340 0.032 0.000 0.211 238 L C 2.661 179.554 176.870 0.038 0.000 1.071 238 L CA 1.739 56.588 54.840 0.016 0.000 0.749 238 L CB -1.266 40.782 42.059 -0.017 0.000 0.890 238 L HN 0.315 nan 8.230 nan 0.000 0.431 239 c N -0.723 117.912 118.600 0.059 0.000 2.403 239 c HA -0.217 4.373 4.570 0.032 0.000 0.277 239 c C 3.373 177.513 174.090 0.083 0.000 1.248 239 c CA 1.384 57.764 56.329 0.084 0.000 1.762 239 c CB -0.946 41.652 42.510 0.147 0.000 2.014 239 c HN 0.614 nan 8.230 nan 0.000 0.486 240 S N 0.367 116.122 115.700 0.091 0.000 2.383 240 S HA -0.185 4.304 4.470 0.032 0.000 0.229 240 S C 1.402 176.029 174.600 0.045 0.000 1.030 240 S CA 1.886 60.125 58.200 0.065 0.000 1.002 240 S CB -0.369 62.868 63.200 0.063 0.000 0.829 240 S HN 0.590 nan 8.310 nan 0.000 0.467 241 D N 0.620 121.044 120.400 0.041 0.000 2.348 241 D HA 0.108 4.767 4.640 0.032 0.000 0.211 241 D C 0.533 176.848 176.300 0.025 0.000 0.998 241 D CA 0.379 54.396 54.000 0.029 0.000 0.873 241 D CB -0.186 40.630 40.800 0.025 0.000 0.925 241 D HN 0.520 nan 8.370 nan 0.000 0.524 242 N N 0.342 119.059 118.700 0.029 0.000 2.726 242 N HA 0.088 4.847 4.740 0.032 0.000 0.253 242 N C -2.165 173.363 175.510 0.030 0.000 1.530 242 N CA -1.201 51.863 53.050 0.024 0.000 0.772 242 N CB 1.432 39.931 38.487 0.020 0.000 1.220 242 N HN -0.230 nan 8.380 nan 0.000 0.508 243 P HA -0.057 nan 4.420 nan 0.000 0.222 243 P C 0.281 177.602 177.300 0.034 0.000 1.147 243 P CA 1.066 64.190 63.100 0.040 0.000 0.790 243 P CB 0.290 32.010 31.700 0.034 0.000 0.780 244 N N -0.279 118.436 118.700 0.025 0.000 2.336 244 N HA 0.114 4.873 4.740 0.032 0.000 0.189 244 N C 0.667 176.188 175.510 0.018 0.000 1.113 244 N CA 0.008 53.070 53.050 0.020 0.000 0.858 244 N CB -0.182 38.314 38.487 0.015 0.000 0.970 244 N HN 0.087 nan 8.380 nan 0.000 0.471 245 A N 1.075 123.906 122.820 0.018 0.000 2.531 245 A HA -0.019 4.320 4.320 0.032 0.000 0.236 245 A C 1.624 179.215 177.584 0.013 0.000 1.062 245 A CA -0.186 51.859 52.037 0.013 0.000 0.760 245 A CB 0.366 19.373 19.000 0.012 0.000 0.995 245 A HN 0.236 nan 8.150 nan 0.000 0.501 246 R N 0.808 121.313 120.500 0.007 0.000 2.119 246 R HA -0.227 4.133 4.340 0.032 0.000 0.246 246 R C 1.251 177.553 176.300 0.005 0.000 1.146 246 R CA 2.440 58.544 56.100 0.006 0.000 0.962 246 R CB -0.213 30.087 30.300 0.001 0.000 0.863 246 R HN 0.903 nan 8.270 nan 0.000 0.442 247 E N -0.914 119.285 120.200 -0.001 0.000 2.401 247 E HA -0.135 4.235 4.350 0.032 0.000 0.199 247 E C 1.227 177.823 176.600 -0.008 0.000 1.023 247 E CA 0.851 57.244 56.400 -0.011 0.000 0.859 247 E CB 0.002 29.690 29.700 -0.021 0.000 0.780 247 E HN 0.355 nan 8.360 nan 0.000 0.523 248 c N 0.724 119.333 118.600 0.015 0.000 2.780 248 c HA 0.260 4.850 4.570 0.032 0.000 0.287 248 c C 0.566 174.694 174.090 0.065 0.000 1.288 248 c CA -0.728 55.629 56.329 0.047 0.000 1.713 248 c CB -1.035 41.510 42.510 0.059 0.000 1.955 248 c HN 0.209 nan 8.230 nan 0.000 0.613 249 R N 1.237 121.762 120.500 0.043 0.000 2.449 249 R HA 0.380 4.739 4.340 0.032 0.000 0.296 249 R C -0.338 175.997 176.300 0.059 0.000 1.047 249 R CA 0.305 56.431 56.100 0.043 0.000 1.018 249 R CB 0.396 30.712 30.300 0.027 0.000 0.962 249 R HN 0.420 nan 8.270 nan 0.000 0.428 250 L N 2.023 123.282 121.223 0.061 0.000 2.416 250 L HA 0.406 4.765 4.340 0.032 0.000 0.262 250 L C 0.871 177.769 176.870 0.046 0.000 1.093 250 L CA -0.509 54.371 54.840 0.067 0.000 0.801 250 L CB 1.105 43.200 42.059 0.059 0.000 1.191 250 L HN 0.684 nan 8.230 nan 0.000 0.459 251 A N 0.000 122.847 122.820 0.045 0.000 2.254 251 A HA 0.000 4.339 4.320 0.032 0.000 0.244 251 A CA 0.000 52.057 52.037 0.033 0.000 0.836 251 A CB 0.000 19.021 19.000 0.034 0.000 0.831 251 A HN 0.000 nan 8.150 nan 0.000 0.486