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 1jls_1_D DATA FIRST_RESID 21 DATA SEQUENCE QEESILQDII TRFPNVVLMK QTAQLRAMMT IIRDKETPKE EFVFYADRLI DATA SEQUENCE RLLIEEALNE LPFQKKEVTT PLDVSYHGVS FYSKICGVSI VRAGESMESG DATA SEQUENCE LRAVCRGVRI GKILIQRDXX XXEPKLIYEK LPADIRERWV MLLDPMCATA DATA SEQUENCE GSVCKAIEVL LRLGVKEERI IFVNILAAPQ GIERVFKEYP KVRMVTAAVD DATA SEQUENCE ICLNSRYYIV PGIGDFGDRY FGT 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 176.017 176.000 0.028 0.000 1.003 21 Q CA 0.000 55.817 55.803 0.024 0.000 1.022 21 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 22 E N 1.026 121.243 120.200 0.027 0.000 2.516 22 E HA -0.143 4.207 4.350 0.001 0.000 0.199 22 E C 0.960 177.578 176.600 0.029 0.000 1.069 22 E CA 1.010 57.428 56.400 0.030 0.000 0.876 22 E CB 0.492 30.210 29.700 0.030 0.000 0.843 22 E HN 0.320 nan 8.360 nan 0.000 0.530 23 E N -0.470 119.745 120.200 0.025 0.000 2.276 23 E HA -0.029 4.321 4.350 0.001 0.000 0.193 23 E C 1.903 178.517 176.600 0.024 0.000 0.983 23 E CA 0.904 57.318 56.400 0.023 0.000 0.861 23 E CB 0.120 29.831 29.700 0.019 0.000 0.817 23 E HN 0.187 nan 8.360 nan 0.000 0.485 24 S N 0.142 115.857 115.700 0.026 0.000 2.414 24 S HA -0.054 4.417 4.470 0.001 0.000 0.227 24 S C 1.864 176.485 174.600 0.034 0.000 1.022 24 S CA 0.493 58.709 58.200 0.026 0.000 0.958 24 S CB -0.218 62.997 63.200 0.024 0.000 0.797 24 S HN 0.149 nan 8.310 nan 0.000 0.493 25 I N 1.843 122.437 120.570 0.040 0.000 2.113 25 I HA -0.062 4.108 4.170 0.001 0.000 0.238 25 I C 2.308 178.459 176.117 0.057 0.000 1.070 25 I CA 0.935 62.266 61.300 0.052 0.000 1.332 25 I CB -1.665 36.366 38.000 0.052 0.000 1.044 25 I HN 0.285 nan 8.210 nan 0.000 0.402 26 L N 0.468 121.720 121.223 0.047 0.000 2.261 26 L HA -0.211 4.129 4.340 0.001 0.000 0.216 26 L C 2.516 179.412 176.870 0.042 0.000 1.114 26 L CA 1.470 56.338 54.840 0.046 0.000 0.777 26 L CB -1.007 41.073 42.059 0.035 0.000 0.910 26 L HN 0.340 nan 8.230 nan 0.000 0.440 27 Q N -0.926 118.895 119.800 0.035 0.000 2.163 27 Q HA -0.156 4.185 4.340 0.001 0.000 0.198 27 Q C 1.899 177.913 176.000 0.023 0.000 0.954 27 Q CA 1.377 57.194 55.803 0.024 0.000 0.851 27 Q CB -0.066 28.682 28.738 0.018 0.000 0.928 27 Q HN 0.414 nan 8.270 nan 0.000 0.459 28 D N -0.306 120.116 120.400 0.036 0.000 2.103 28 D HA -0.128 4.512 4.640 0.001 0.000 0.199 28 D C 1.750 178.082 176.300 0.053 0.000 0.978 28 D CA 1.445 55.463 54.000 0.031 0.000 0.829 28 D CB -0.120 40.710 40.800 0.051 0.000 0.981 28 D HN 0.443 nan 8.370 nan 0.000 0.464 29 I N -1.184 119.464 120.570 0.130 0.000 2.493 29 I HA -0.111 4.059 4.170 0.001 0.000 0.254 29 I C 2.082 178.289 176.117 0.150 0.000 1.160 29 I CA 0.840 62.294 61.300 0.258 0.000 1.445 29 I CB -0.513 37.620 38.000 0.221 0.000 1.086 29 I HN -0.041 nan 8.210 nan 0.000 0.433 30 I N 1.780 122.390 120.570 0.067 0.000 2.252 30 I HA -0.184 3.987 4.170 0.001 0.000 0.245 30 I C 2.387 178.497 176.117 -0.011 0.000 1.102 30 I CA 2.218 63.535 61.300 0.028 0.000 1.385 30 I CB -1.040 36.972 38.000 0.020 0.000 1.064 30 I HN 0.575 nan 8.210 nan 0.000 0.414 31 T N -3.337 111.196 114.554 -0.034 0.000 3.086 31 T HA 0.090 4.440 4.350 0.001 0.000 0.250 31 T C 1.783 176.397 174.700 -0.144 0.000 1.074 31 T CA 0.082 62.141 62.100 -0.069 0.000 0.988 31 T CB 0.092 68.929 68.868 -0.052 0.000 0.988 31 T HN 0.164 nan 8.240 nan 0.000 0.530 32 R N -0.867 119.496 120.500 -0.228 0.000 2.446 32 R HA 0.409 4.749 4.340 0.001 0.000 0.254 32 R C -0.850 174.919 176.300 -0.885 0.000 0.918 32 R CA -0.085 55.713 56.100 -0.503 0.000 1.069 32 R CB 0.630 30.592 30.300 -0.564 0.000 1.194 32 R HN 0.329 nan 8.270 nan 0.000 0.534 33 F N 0.711 120.564 119.950 -0.162 0.000 2.646 33 F HA 0.313 4.840 4.527 0.001 0.000 0.336 33 F C -1.735 173.865 175.800 -0.333 0.000 1.437 33 F CA -2.380 55.415 58.000 -0.341 0.000 1.142 33 F CB 1.741 40.505 39.000 -0.393 0.000 1.530 33 F HN -0.146 nan 8.300 nan 0.000 0.591 34 P HA -0.208 nan 4.420 nan 0.000 0.219 34 P C 0.631 177.892 177.300 -0.066 0.000 1.144 34 P CA 1.449 64.504 63.100 -0.076 0.000 0.806 34 P CB 0.425 32.089 31.700 -0.060 0.000 0.771 35 N N 0.163 118.772 118.700 -0.151 0.000 2.383 35 N HA 0.040 4.780 4.740 0.001 0.000 0.192 35 N C 0.441 175.966 175.510 0.025 0.000 1.141 35 N CA 0.210 53.242 53.050 -0.031 0.000 0.851 35 N CB 0.345 38.900 38.487 0.113 0.000 0.976 35 N HN 0.205 nan 8.380 nan 0.000 0.465 36 V N -0.946 118.929 119.914 -0.065 0.000 2.383 36 V HA 0.424 4.544 4.120 0.001 0.000 0.275 36 V C 0.244 176.369 176.094 0.052 0.000 1.036 36 V CA -0.833 61.497 62.300 0.050 0.000 0.889 36 V CB 1.526 33.368 31.823 0.032 0.000 0.985 36 V HN -0.177 nan 8.190 nan 0.000 0.459 37 V N 7.483 127.436 119.914 0.066 0.000 2.334 37 V HA 0.521 4.641 4.120 0.001 0.000 0.281 37 V C -0.366 175.742 176.094 0.023 0.000 1.016 37 V CA -0.532 61.793 62.300 0.042 0.000 0.832 37 V CB 1.133 32.983 31.823 0.046 0.000 0.999 37 V HN 0.976 nan 8.190 nan 0.000 0.439 38 L N 7.474 128.708 121.223 0.019 0.000 2.289 38 L HA 0.521 4.861 4.340 0.001 0.000 0.285 38 L C 0.535 177.407 176.870 0.003 0.000 1.049 38 L CA -0.513 54.332 54.840 0.008 0.000 0.804 38 L CB 1.604 43.672 42.059 0.015 0.000 1.195 38 L HN 0.658 nan 8.230 nan 0.000 0.428 39 M N 3.517 123.113 119.600 -0.007 0.000 2.245 39 M HA 0.008 4.488 4.480 0.001 0.000 0.312 39 M C 0.335 176.635 176.300 0.000 0.000 1.070 39 M CA 0.370 55.666 55.300 -0.007 0.000 1.162 39 M CB 0.134 32.725 32.600 -0.016 0.000 1.448 39 M HN 0.452 nan 8.290 nan 0.000 0.446 40 K N 2.128 122.529 120.400 0.001 0.000 2.436 40 K HA -0.042 4.278 4.320 0.001 0.000 0.282 40 K C -0.357 176.247 176.600 0.006 0.000 1.044 40 K CA -0.108 56.182 56.287 0.005 0.000 1.028 40 K CB 0.573 33.076 32.500 0.005 0.000 0.919 40 K HN 0.392 nan 8.250 nan 0.000 0.474 41 Q N 3.444 123.250 119.800 0.009 0.000 2.613 41 Q HA 0.014 4.354 4.340 0.001 0.000 0.228 41 Q C -0.148 175.859 176.000 0.012 0.000 1.318 41 Q CA 0.181 55.991 55.803 0.011 0.000 0.907 41 Q CB -0.031 28.715 28.738 0.014 0.000 1.593 41 Q HN 0.669 nan 8.270 nan 0.000 0.559 42 T N -3.438 111.123 114.554 0.012 0.000 2.902 42 T HA 0.576 4.926 4.350 0.001 0.000 0.280 42 T C 1.353 176.063 174.700 0.016 0.000 0.992 42 T CA -0.254 61.854 62.100 0.013 0.000 1.015 42 T CB 1.557 70.432 68.868 0.012 0.000 1.044 42 T HN 0.303 nan 8.240 nan 0.000 0.520 43 A N 0.553 123.383 122.820 0.016 0.000 1.908 43 A HA -0.120 4.200 4.320 0.001 0.000 0.218 43 A C 2.400 179.999 177.584 0.024 0.000 1.181 43 A CA 1.258 53.306 52.037 0.018 0.000 0.627 43 A CB -1.005 18.005 19.000 0.017 0.000 0.818 43 A HN 0.782 nan 8.150 nan 0.000 0.445 44 Q N -1.041 118.776 119.800 0.027 0.000 2.167 44 Q HA -0.119 4.221 4.340 0.001 0.000 0.202 44 Q C 2.078 178.102 176.000 0.041 0.000 0.970 44 Q CA 1.344 57.170 55.803 0.039 0.000 0.855 44 Q CB -0.441 28.318 28.738 0.036 0.000 0.911 44 Q HN 0.622 nan 8.270 nan 0.000 0.438 45 L N 0.542 121.782 121.223 0.028 0.000 1.988 45 L HA -0.166 4.174 4.340 0.001 0.000 0.207 45 L C 2.527 179.414 176.870 0.028 0.000 1.071 45 L CA 1.845 56.701 54.840 0.026 0.000 0.744 45 L CB -0.407 41.662 42.059 0.016 0.000 0.893 45 L HN 0.028 nan 8.230 nan 0.000 0.433 46 R N -0.264 120.250 120.500 0.023 0.000 2.103 46 R HA -0.172 4.169 4.340 0.001 0.000 0.242 46 R C 2.162 178.472 176.300 0.017 0.000 1.142 46 R CA 1.644 57.756 56.100 0.021 0.000 0.960 46 R CB -0.690 29.621 30.300 0.018 0.000 0.858 46 R HN 0.552 nan 8.270 nan 0.000 0.439 47 A N 0.211 123.043 122.820 0.020 0.000 1.883 47 A HA -0.221 4.100 4.320 0.001 0.000 0.217 47 A C 2.260 179.839 177.584 -0.008 0.000 1.186 47 A CA 1.896 53.939 52.037 0.009 0.000 0.624 47 A CB -0.529 18.489 19.000 0.031 0.000 0.822 47 A HN 0.413 nan 8.150 nan 0.000 0.444 48 M N -1.195 118.430 119.600 0.042 0.000 2.067 48 M HA -0.159 4.322 4.480 0.001 0.000 0.260 48 M C 2.406 178.711 176.300 0.009 0.000 1.069 48 M CA 1.617 56.958 55.300 0.069 0.000 1.117 48 M CB -0.387 32.297 32.600 0.140 0.000 1.334 48 M HN 0.385 nan 8.290 nan 0.000 0.407 49 M N -0.861 118.754 119.600 0.025 0.000 2.149 49 M HA -0.164 4.316 4.480 0.001 0.000 0.261 49 M C 2.080 178.392 176.300 0.019 0.000 1.064 49 M CA 1.613 56.932 55.300 0.033 0.000 1.102 49 M CB -1.329 31.295 32.600 0.040 0.000 1.369 49 M HN 0.311 nan 8.290 nan 0.000 0.408 50 T N 1.395 115.947 114.554 -0.003 0.000 2.684 50 T HA -0.163 4.188 4.350 0.001 0.000 0.267 50 T C 1.767 176.447 174.700 -0.033 0.000 1.036 50 T CA 1.611 63.704 62.100 -0.012 0.000 1.148 50 T CB -0.312 68.541 68.868 -0.024 0.000 0.863 50 T HN 0.486 nan 8.240 nan 0.000 0.436 51 I N 0.126 120.638 120.570 -0.097 0.000 2.406 51 I HA 0.053 4.223 4.170 0.001 0.000 0.249 51 I C 2.173 178.261 176.117 -0.048 0.000 1.122 51 I CA 0.977 62.194 61.300 -0.138 0.000 1.431 51 I CB -0.105 37.670 38.000 -0.375 0.000 1.087 51 I HN 0.219 nan 8.210 nan 0.000 0.424 52 I N 0.706 121.258 120.570 -0.030 0.000 2.394 52 I HA -0.251 3.919 4.170 0.001 0.000 0.251 52 I C 2.518 178.754 176.117 0.198 0.000 1.136 52 I CA 1.169 62.493 61.300 0.041 0.000 1.425 52 I CB -0.171 37.799 38.000 -0.050 0.000 1.079 52 I HN 0.210 nan 8.210 nan 0.000 0.425 53 R N 0.539 121.114 120.500 0.125 0.000 2.073 53 R HA -0.103 4.238 4.340 0.001 0.000 0.229 53 R C 0.593 176.953 176.300 0.101 0.000 1.120 53 R CA 0.678 56.856 56.100 0.130 0.000 0.967 53 R CB -0.420 29.935 30.300 0.091 0.000 0.862 53 R HN 0.314 nan 8.270 nan 0.000 0.436 54 D N 1.533 121.973 120.400 0.066 0.000 2.583 54 D HA -0.104 4.536 4.640 0.001 0.000 0.232 54 D C 0.374 176.703 176.300 0.049 0.000 1.128 54 D CA 0.566 54.591 54.000 0.041 0.000 0.859 54 D CB 0.805 41.614 40.800 0.015 0.000 1.169 54 D HN 0.200 nan 8.370 nan 0.000 0.481 55 K N 2.059 122.475 120.400 0.026 0.000 2.487 55 K HA 0.036 4.356 4.320 0.001 0.000 0.192 55 K C 1.121 177.720 176.600 -0.002 0.000 1.027 55 K CA 0.281 56.572 56.287 0.007 0.000 1.054 55 K CB 0.366 32.864 32.500 -0.004 0.000 0.824 55 K HN 0.180 nan 8.250 nan 0.000 0.510 56 E N 1.697 121.900 120.200 0.005 0.000 2.230 56 E HA -0.041 4.309 4.350 0.001 0.000 0.192 56 E C -0.061 176.542 176.600 0.005 0.000 0.987 56 E CA 0.638 57.037 56.400 -0.001 0.000 0.841 56 E CB 0.099 29.797 29.700 -0.003 0.000 0.783 56 E HN 0.442 nan 8.360 nan 0.000 0.481 57 T N 1.173 115.741 114.554 0.023 0.000 2.853 57 T HA 0.182 4.533 4.350 0.001 0.000 0.298 57 T C -2.079 172.652 174.700 0.051 0.000 0.978 57 T CA -1.451 60.676 62.100 0.045 0.000 1.152 57 T CB 0.869 69.789 68.868 0.088 0.000 0.914 57 T HN -0.107 nan 8.240 nan 0.000 0.539 58 P HA 0.305 nan 4.420 nan 0.000 0.276 58 P C 0.751 178.078 177.300 0.046 0.000 1.261 58 P CA -0.775 62.338 63.100 0.021 0.000 0.800 58 P CB 1.133 32.838 31.700 0.009 0.000 1.066 59 K N 0.513 120.915 120.400 0.003 0.000 1.976 59 K HA -0.283 4.038 4.320 0.001 0.000 0.233 59 K C 2.003 178.625 176.600 0.037 0.000 1.032 59 K CA 2.548 58.832 56.287 -0.005 0.000 1.032 59 K CB -0.717 31.762 32.500 -0.034 0.000 0.733 59 K HN 0.554 nan 8.250 nan 0.000 0.448 60 E N 1.208 121.417 120.200 0.015 0.000 2.172 60 E HA -0.299 4.052 4.350 0.001 0.000 0.213 60 E C 1.730 178.381 176.600 0.085 0.000 1.051 60 E CA 1.818 58.231 56.400 0.022 0.000 0.860 60 E CB -0.631 29.070 29.700 0.002 0.000 0.755 60 E HN 0.480 nan 8.360 nan 0.000 0.462 61 E N -0.026 120.248 120.200 0.123 0.000 2.216 61 E HA -0.046 4.304 4.350 0.001 0.000 0.192 61 E C 1.969 178.750 176.600 0.301 0.000 0.988 61 E CA 0.345 56.885 56.400 0.233 0.000 0.834 61 E CB -0.494 29.314 29.700 0.179 0.000 0.772 61 E HN 0.331 nan 8.360 nan 0.000 0.479 62 F N 1.675 121.665 119.950 0.066 0.000 2.102 62 F HA -0.206 4.322 4.527 0.000 0.000 0.298 62 F C 2.315 178.118 175.800 0.005 0.000 1.105 62 F CA 1.349 59.359 58.000 0.017 0.000 1.239 62 F CB -0.229 38.717 39.000 -0.090 0.000 0.991 62 F HN -0.108 nan 8.300 nan 0.000 0.474 63 V N 0.215 120.104 119.914 -0.042 0.000 2.283 63 V HA -0.234 3.886 4.120 0.001 0.000 0.243 63 V C 2.306 178.344 176.094 -0.095 0.000 1.039 63 V CA 2.157 64.314 62.300 -0.239 0.000 1.016 63 V CB -0.797 30.749 31.823 -0.462 0.000 0.650 63 V HN 0.464 nan 8.190 nan 0.000 0.449 64 F N 0.440 120.316 119.950 -0.122 0.000 2.085 64 F HA -0.310 4.217 4.527 0.000 0.000 0.299 64 F C 2.054 177.711 175.800 -0.239 0.000 1.096 64 F CA 2.690 60.591 58.000 -0.164 0.000 1.227 64 F CB -0.594 38.299 39.000 -0.178 0.000 0.983 64 F HN 0.347 nan 8.300 nan 0.000 0.482 65 Y N -0.127 120.129 120.300 -0.074 0.000 2.220 65 Y HA -0.023 4.528 4.550 0.001 0.000 0.291 65 Y C 2.592 178.356 175.900 -0.226 0.000 1.129 65 Y CA 1.154 59.153 58.100 -0.168 0.000 1.161 65 Y CB -1.131 37.306 38.460 -0.037 0.000 0.997 65 Y HN 0.164 nan 8.280 nan 0.000 0.522 66 A N 0.147 122.887 122.820 -0.133 0.000 1.908 66 A HA -0.221 4.099 4.320 0.001 0.000 0.218 66 A C 1.814 179.399 177.584 0.001 0.000 1.181 66 A CA 2.152 54.148 52.037 -0.069 0.000 0.627 66 A CB -0.712 18.230 19.000 -0.097 0.000 0.818 66 A HN 0.347 nan 8.150 nan 0.000 0.445 67 D N -0.953 119.412 120.400 -0.058 0.000 2.178 67 D HA -0.094 4.546 4.640 0.001 0.000 0.201 67 D C 2.129 178.319 176.300 -0.183 0.000 0.980 67 D CA 0.886 54.835 54.000 -0.085 0.000 0.842 67 D CB -0.236 40.486 40.800 -0.130 0.000 0.948 67 D HN 0.435 nan 8.370 nan 0.000 0.472 68 R N -0.358 119.962 120.500 -0.300 0.000 2.093 68 R HA 0.022 4.362 4.340 0.001 0.000 0.224 68 R C 2.169 178.383 176.300 -0.144 0.000 1.101 68 R CA 0.255 56.181 56.100 -0.290 0.000 0.979 68 R CB -0.141 29.899 30.300 -0.434 0.000 0.877 68 R HN 0.119 nan 8.270 nan 0.000 0.441 69 L N 0.763 121.933 121.223 -0.088 0.000 2.072 69 L HA -0.061 4.280 4.340 0.001 0.000 0.205 69 L C 1.944 178.783 176.870 -0.052 0.000 1.079 69 L CA 1.351 56.166 54.840 -0.042 0.000 0.752 69 L CB -0.091 41.967 42.059 -0.001 0.000 0.906 69 L HN 0.117 nan 8.230 nan 0.000 0.436 70 I N -0.747 119.792 120.570 -0.051 0.000 2.127 70 I HA -0.358 3.812 4.170 0.001 0.000 0.241 70 I C 2.687 178.762 176.117 -0.071 0.000 1.075 70 I CA 1.398 62.661 61.300 -0.061 0.000 1.334 70 I CB -0.321 37.651 38.000 -0.046 0.000 1.040 70 I HN 0.265 nan 8.210 nan 0.000 0.405 71 R N 1.215 121.668 120.500 -0.078 0.000 2.113 71 R HA -0.220 4.120 4.340 0.001 0.000 0.244 71 R C 1.930 178.187 176.300 -0.072 0.000 1.142 71 R CA 1.950 58.003 56.100 -0.079 0.000 0.953 71 R CB -0.700 29.542 30.300 -0.096 0.000 0.860 71 R HN 0.204 nan 8.270 nan 0.000 0.438 72 L N -0.006 121.175 121.223 -0.069 0.000 2.376 72 L HA -0.039 4.301 4.340 0.001 0.000 0.219 72 L C 1.924 178.759 176.870 -0.058 0.000 1.133 72 L CA 0.823 55.628 54.840 -0.058 0.000 0.816 72 L CB -0.433 41.598 42.059 -0.047 0.000 0.933 72 L HN 0.236 nan 8.230 nan 0.000 0.449 73 L N -0.983 120.201 121.223 -0.066 0.000 2.022 73 L HA -0.105 4.236 4.340 0.001 0.000 0.204 73 L C 2.368 179.192 176.870 -0.075 0.000 1.076 73 L CA 1.532 56.328 54.840 -0.073 0.000 0.749 73 L CB -0.681 41.325 42.059 -0.089 0.000 0.903 73 L HN 0.153 nan 8.230 nan 0.000 0.439 74 I N 0.307 120.831 120.570 -0.077 0.000 2.315 74 I HA -0.270 3.900 4.170 0.001 0.000 0.251 74 I C 2.568 178.632 176.117 -0.088 0.000 1.125 74 I CA 1.082 62.335 61.300 -0.078 0.000 1.392 74 I CB -0.488 37.468 38.000 -0.073 0.000 1.065 74 I HN 0.299 nan 8.210 nan 0.000 0.424 75 E N -0.036 120.115 120.200 -0.082 0.000 2.015 75 E HA -0.251 4.099 4.350 0.001 0.000 0.191 75 E C 2.169 178.717 176.600 -0.086 0.000 0.991 75 E CA 1.219 57.566 56.400 -0.088 0.000 0.802 75 E CB -0.326 29.331 29.700 -0.071 0.000 0.759 75 E HN 0.437 nan 8.360 nan 0.000 0.447 76 E N 1.093 121.254 120.200 -0.065 0.000 2.118 76 E HA -0.154 4.196 4.350 0.001 0.000 0.195 76 E C 1.813 178.383 176.600 -0.050 0.000 0.992 76 E CA 1.468 57.839 56.400 -0.049 0.000 0.804 76 E CB -0.279 29.398 29.700 -0.038 0.000 0.741 76 E HN 0.216 nan 8.360 nan 0.000 0.458 77 A N 0.255 123.038 122.820 -0.060 0.000 1.933 77 A HA -0.100 4.221 4.320 0.001 0.000 0.218 77 A C 2.213 179.747 177.584 -0.085 0.000 1.175 77 A CA 1.222 53.228 52.037 -0.052 0.000 0.628 77 A CB -0.659 18.310 19.000 -0.052 0.000 0.814 77 A HN 0.351 nan 8.150 nan 0.000 0.444 78 L N -0.463 120.675 121.223 -0.141 0.000 2.450 78 L HA -0.145 4.196 4.340 0.001 0.000 0.224 78 L C 1.430 178.128 176.870 -0.285 0.000 1.149 78 L CA 0.802 55.484 54.840 -0.262 0.000 0.816 78 L CB -0.509 41.361 42.059 -0.315 0.000 0.932 78 L HN 0.371 nan 8.230 nan 0.000 0.449 79 N N -0.734 117.898 118.700 -0.112 0.000 2.461 79 N HA -0.078 4.662 4.740 0.001 0.000 0.188 79 N C 1.362 176.928 175.510 0.092 0.000 1.134 79 N CA 0.281 53.343 53.050 0.020 0.000 0.878 79 N CB 0.217 38.723 38.487 0.031 0.000 0.972 79 N HN 0.162 nan 8.380 nan 0.000 0.456 80 E N -0.201 120.004 120.200 0.009 0.000 2.447 80 E HA 0.066 4.417 4.350 0.001 0.000 0.195 80 E C -0.048 176.492 176.600 -0.100 0.000 1.028 80 E CA 0.097 56.513 56.400 0.026 0.000 0.876 80 E CB 0.259 29.989 29.700 0.050 0.000 0.885 80 E HN 0.181 nan 8.360 nan 0.000 0.500 81 L N 3.143 124.264 121.223 -0.169 0.000 2.417 81 L HA 0.217 4.558 4.340 0.001 0.000 0.268 81 L C -1.967 174.923 176.870 0.034 0.000 1.158 81 L CA -2.121 52.474 54.840 -0.409 0.000 0.819 81 L CB -0.010 41.774 42.059 -0.458 0.000 1.112 81 L HN -0.119 nan 8.230 nan 0.000 0.458 82 P HA 0.305 nan 4.420 nan 0.000 0.278 82 P C -1.182 175.960 177.300 -0.264 0.000 1.238 82 P CA -0.122 62.822 63.100 -0.260 0.000 0.794 82 P CB 0.843 32.375 31.700 -0.281 0.000 0.955 83 F N -0.577 119.144 119.950 -0.381 0.000 2.626 83 F HA 0.655 5.182 4.527 0.000 0.000 0.311 83 F C -0.552 175.181 175.800 -0.112 0.000 1.088 83 F CA -1.206 56.476 58.000 -0.530 0.000 0.949 83 F CB 1.473 39.710 39.000 -1.270 0.000 1.322 83 F HN 0.370 nan 8.300 nan 0.000 0.461 84 Q N 0.705 120.596 119.800 0.151 0.000 2.496 84 Q HA 0.540 4.880 4.340 0.001 0.000 0.286 84 Q C -1.564 174.477 176.000 0.068 0.000 1.103 84 Q CA -1.352 54.475 55.803 0.041 0.000 0.813 84 Q CB 2.528 31.229 28.738 -0.062 0.000 1.444 84 Q HN 0.702 nan 8.270 nan 0.000 0.443 85 K N 0.932 121.335 120.400 0.005 0.000 2.326 85 K HA 0.228 4.548 4.320 0.001 0.000 0.275 85 K C -0.480 176.106 176.600 -0.022 0.000 1.018 85 K CA -0.050 56.230 56.287 -0.013 0.000 0.962 85 K CB 0.649 33.109 32.500 -0.067 0.000 0.953 85 K HN 0.382 nan 8.250 nan 0.000 0.475 86 K N 2.631 123.026 120.400 -0.009 0.000 2.525 86 K HA 0.174 4.494 4.320 0.001 0.000 0.254 86 K C -1.611 175.010 176.600 0.035 0.000 0.934 86 K CA -0.458 55.836 56.287 0.012 0.000 0.802 86 K CB 2.166 34.690 32.500 0.040 0.000 1.295 86 K HN 0.729 nan 8.250 nan 0.000 0.433 87 E N 2.262 122.490 120.200 0.047 0.000 2.244 87 E HA 0.602 4.952 4.350 0.001 0.000 0.266 87 E C -1.123 175.544 176.600 0.111 0.000 0.914 87 E CA -0.924 55.537 56.400 0.103 0.000 0.794 87 E CB 1.833 31.594 29.700 0.103 0.000 1.210 87 E HN 0.423 nan 8.360 nan 0.000 0.414 88 V N -0.855 119.150 119.914 0.151 0.000 3.226 88 V HA 0.707 4.827 4.120 0.001 0.000 0.304 88 V C -0.747 175.420 176.094 0.122 0.000 1.336 88 V CA -0.611 61.760 62.300 0.118 0.000 1.066 88 V CB 1.389 33.281 31.823 0.114 0.000 1.087 88 V HN 0.800 nan 8.190 nan 0.000 0.451 89 T N -1.665 112.935 114.554 0.078 0.000 2.841 89 T HA 0.632 4.983 4.350 0.001 0.000 0.283 89 T C -0.143 174.579 174.700 0.036 0.000 1.000 89 T CA -0.038 62.100 62.100 0.062 0.000 0.977 89 T CB 1.440 70.334 68.868 0.043 0.000 0.979 89 T HN 1.240 nan 8.240 nan 0.000 0.446 90 T N 2.729 117.298 114.554 0.026 0.000 2.788 90 T HA 0.341 4.691 4.350 0.001 0.000 0.287 90 T C -1.731 172.966 174.700 -0.005 0.000 1.007 90 T CA -1.612 60.483 62.100 -0.009 0.000 1.005 90 T CB 0.148 69.002 68.868 -0.025 0.000 1.012 90 T HN 0.458 nan 8.240 nan 0.000 0.530 91 P HA 0.133 nan 4.420 nan 0.000 0.261 91 P C 0.064 177.360 177.300 -0.007 0.000 1.297 91 P CA 0.574 63.669 63.100 -0.009 0.000 0.757 91 P CB -0.069 31.622 31.700 -0.014 0.000 1.149 92 L N -2.058 119.162 121.223 -0.005 0.000 2.906 92 L HA 0.239 4.579 4.340 0.001 0.000 0.255 92 L C 0.558 177.429 176.870 0.002 0.000 1.166 92 L CA 0.274 55.113 54.840 -0.003 0.000 0.977 92 L CB -0.222 41.834 42.059 -0.005 0.000 1.313 92 L HN -0.123 nan 8.230 nan 0.000 0.549 93 D N 0.086 120.489 120.400 0.005 0.000 3.041 93 D HA -0.178 4.463 4.640 0.001 0.000 0.220 93 D C -0.204 176.103 176.300 0.012 0.000 1.157 93 D CA 1.024 55.029 54.000 0.009 0.000 0.876 93 D CB -0.702 40.102 40.800 0.007 0.000 1.107 93 D HN 0.101 nan 8.370 nan 0.000 0.422 94 V N 0.215 120.137 119.914 0.013 0.000 2.513 94 V HA 0.747 4.867 4.120 0.001 0.000 0.299 94 V C 0.445 176.557 176.094 0.030 0.000 1.035 94 V CA 0.327 62.636 62.300 0.014 0.000 0.889 94 V CB 1.843 33.671 31.823 0.008 0.000 0.988 94 V HN 0.320 nan 8.190 nan 0.000 0.440 95 S N 5.867 121.582 115.700 0.024 0.000 2.603 95 S HA 0.538 5.008 4.470 0.001 0.000 0.268 95 S C -0.754 173.879 174.600 0.056 0.000 1.317 95 S CA -0.292 57.938 58.200 0.050 0.000 1.012 95 S CB 0.989 64.216 63.200 0.045 0.000 0.926 95 S HN 1.184 nan 8.310 nan 0.000 0.539 96 Y N 0.409 120.689 120.300 -0.033 0.000 2.442 96 Y HA 0.380 4.930 4.550 0.000 0.000 0.344 96 Y C -0.636 175.317 175.900 0.088 0.000 0.976 96 Y CA -0.749 57.325 58.100 -0.043 0.000 1.040 96 Y CB 1.547 40.000 38.460 -0.012 0.000 1.228 96 Y HN 0.887 nan 8.280 nan 0.000 0.451 97 H N 4.987 123.637 119.070 -0.701 0.000 2.820 97 H HA 0.445 5.001 4.556 0.000 0.000 0.278 97 H C 0.220 175.152 175.328 -0.661 0.000 1.142 97 H CA -0.351 55.396 56.048 -0.502 0.000 1.346 97 H CB 0.753 30.314 29.762 -0.335 0.000 1.438 97 H HN 0.885 nan 8.280 nan 0.000 0.473 98 G N 1.846 110.566 108.800 -0.134 0.000 3.107 98 G HA2 0.574 4.534 3.960 0.001 0.000 0.232 98 G HA3 0.574 4.534 3.960 0.001 0.000 0.232 98 G C -0.381 174.535 174.900 0.027 0.000 1.339 98 G CA -0.320 44.801 45.100 0.035 0.000 1.033 98 G HN 0.496 nan 8.290 nan 0.000 0.567 99 V N -2.972 116.965 119.914 0.038 0.000 3.167 99 V HA 0.968 5.089 4.120 0.001 0.000 0.310 99 V C -0.358 175.738 176.094 0.003 0.000 1.207 99 V CA -0.124 62.176 62.300 -0.001 0.000 1.059 99 V CB 1.312 33.065 31.823 -0.116 0.000 1.079 99 V HN 1.718 nan 8.190 nan 0.000 0.446 100 S N -0.185 115.506 115.700 -0.015 0.000 2.565 100 S HA 0.817 5.287 4.470 0.001 0.000 0.269 100 S C -1.511 173.094 174.600 0.008 0.000 1.153 100 S CA -0.590 57.641 58.200 0.052 0.000 0.835 100 S CB 1.609 64.870 63.200 0.102 0.000 1.122 100 S HN 0.868 nan 8.310 nan 0.000 0.462 101 F N 2.108 122.148 119.950 0.150 0.000 2.469 101 F HA 0.672 5.199 4.527 0.000 0.000 0.332 101 F C 0.335 176.220 175.800 0.142 0.000 1.103 101 F CA -0.487 57.580 58.000 0.112 0.000 0.979 101 F CB 1.390 40.376 39.000 -0.023 0.000 1.137 101 F HN 0.864 nan 8.300 nan 0.000 0.463 102 Y N -0.656 119.754 120.300 0.184 0.000 3.326 102 Y HA 0.513 5.063 4.550 0.000 0.000 0.306 102 Y C 0.401 176.372 175.900 0.118 0.000 1.652 102 Y CA -1.126 57.045 58.100 0.118 0.000 0.810 102 Y CB -0.597 37.907 38.460 0.074 0.000 1.269 102 Y HN 0.478 nan 8.280 nan 0.000 0.744 103 S N 0.483 116.229 115.700 0.077 0.000 3.552 103 S HA -0.239 4.231 4.470 0.001 0.000 0.351 103 S C -0.398 174.252 174.600 0.083 0.000 0.819 103 S CA 0.267 58.507 58.200 0.066 0.000 1.345 103 S CB -1.439 61.700 63.200 -0.101 0.000 1.425 103 S HN 0.851 nan 8.310 nan 0.000 0.546 104 K N 2.444 122.921 120.400 0.129 0.000 2.397 104 K HA 0.516 4.836 4.320 0.001 0.000 0.265 104 K C 0.872 177.551 176.600 0.132 0.000 0.982 104 K CA 0.461 56.808 56.287 0.100 0.000 0.931 104 K CB 0.165 32.717 32.500 0.088 0.000 0.943 104 K HN 0.797 nan 8.250 nan 0.000 0.501 105 I N -1.196 119.427 120.570 0.088 0.000 3.786 105 I HA 0.713 4.884 4.170 0.001 0.000 0.267 105 I C -0.481 175.676 176.117 0.066 0.000 1.209 105 I CA -1.087 60.275 61.300 0.104 0.000 1.157 105 I CB 1.512 39.542 38.000 0.050 0.000 1.399 105 I HN 0.744 nan 8.210 nan 0.000 0.502 106 C N -1.105 118.227 119.300 0.054 0.000 3.176 106 C HA 0.802 5.262 4.460 0.001 0.000 0.343 106 C C -0.346 174.660 174.990 0.026 0.000 1.332 106 C CA -0.199 58.838 59.018 0.031 0.000 1.200 106 C CB 0.714 28.468 27.740 0.024 0.000 1.440 106 C HN 1.286 nan 8.230 nan 0.000 0.458 107 G N 0.503 109.311 108.800 0.014 0.000 2.626 107 G HA2 0.650 4.610 3.960 0.001 0.000 0.304 107 G HA3 0.650 4.610 3.960 0.001 0.000 0.304 107 G C -1.274 173.630 174.900 0.007 0.000 1.385 107 G CA -0.455 44.652 45.100 0.012 0.000 0.957 107 G HN 1.318 nan 8.290 nan 0.000 0.504 108 V N 2.259 122.174 119.914 0.003 0.000 2.347 108 V HA 0.594 4.714 4.120 0.001 0.000 0.280 108 V C 0.329 176.423 176.094 -0.000 0.000 1.021 108 V CA -0.824 61.472 62.300 -0.008 0.000 0.847 108 V CB 1.098 32.902 31.823 -0.032 0.000 0.990 108 V HN 0.901 nan 8.190 nan 0.000 0.444 109 S N 5.240 120.943 115.700 0.006 0.000 2.454 109 S HA 0.695 5.165 4.470 0.001 0.000 0.306 109 S C -0.542 174.064 174.600 0.009 0.000 1.100 109 S CA -0.718 57.489 58.200 0.012 0.000 1.087 109 S CB 1.269 64.480 63.200 0.020 0.000 1.019 109 S HN 0.506 nan 8.310 nan 0.000 0.480 110 I N 3.432 124.004 120.570 0.003 0.000 2.406 110 I HA 0.080 4.250 4.170 0.001 0.000 0.293 110 I C 0.019 176.141 176.117 0.008 0.000 1.101 110 I CA -0.717 60.581 61.300 -0.003 0.000 1.334 110 I CB 0.570 38.559 38.000 -0.017 0.000 1.421 110 I HN 0.481 nan 8.210 nan 0.000 0.513 111 V N 8.048 127.972 119.914 0.017 0.000 2.717 111 V HA -0.197 3.923 4.120 0.001 0.000 0.302 111 V C 1.419 177.496 176.094 -0.028 0.000 1.097 111 V CA 1.151 63.456 62.300 0.008 0.000 1.262 111 V CB -0.667 31.167 31.823 0.019 0.000 0.846 111 V HN 1.004 nan 8.190 nan 0.000 0.485 112 R N 2.317 122.787 120.500 -0.049 0.000 1.345 112 R HA -0.275 4.065 4.340 0.001 0.000 0.057 112 R C 1.637 177.952 176.300 0.025 0.000 0.948 112 R CA 1.469 57.483 56.100 -0.144 0.000 1.970 112 R CB -1.754 28.404 30.300 -0.237 0.000 0.291 112 R HN 0.812 nan 8.270 nan 0.000 0.722 113 A N -0.109 122.745 122.820 0.057 0.000 1.840 113 A HA 0.103 4.423 4.320 0.001 0.000 0.214 113 A C 2.093 179.705 177.584 0.047 0.000 1.198 113 A CA 2.041 54.151 52.037 0.121 0.000 0.608 113 A CB -0.923 18.118 19.000 0.068 0.000 0.839 113 A HN 0.665 nan 8.150 nan 0.000 0.443 114 G N -0.430 108.374 108.800 0.008 0.000 2.534 114 G HA2 -0.084 3.876 3.960 0.001 0.000 0.217 114 G HA3 -0.084 3.876 3.960 0.001 0.000 0.217 114 G C 1.196 176.096 174.900 -0.001 0.000 1.128 114 G CA 0.744 45.831 45.100 -0.021 0.000 0.784 114 G HN 0.680 nan 8.290 nan 0.000 0.542 115 E N 1.215 121.448 120.200 0.054 0.000 2.267 115 E HA -0.150 4.200 4.350 0.001 0.000 0.197 115 E C 2.652 179.284 176.600 0.052 0.000 0.998 115 E CA 1.177 57.630 56.400 0.088 0.000 0.830 115 E CB -0.119 29.676 29.700 0.159 0.000 0.751 115 E HN 0.608 nan 8.360 nan 0.000 0.491 116 S N 0.394 116.062 115.700 -0.053 0.000 2.474 116 S HA -0.060 4.410 4.470 0.001 0.000 0.235 116 S C 1.837 176.315 174.600 -0.203 0.000 0.997 116 S CA 0.680 58.654 58.200 -0.377 0.000 0.949 116 S CB -0.143 62.503 63.200 -0.924 0.000 0.766 116 S HN 0.208 nan 8.310 nan 0.000 0.517 117 M N 0.626 120.159 119.600 -0.111 0.000 2.441 117 M HA 0.243 4.723 4.480 0.001 0.000 0.244 117 M C 1.707 177.984 176.300 -0.038 0.000 1.122 117 M CA 0.203 55.456 55.300 -0.078 0.000 1.041 117 M CB -0.079 32.467 32.600 -0.091 0.000 1.438 117 M HN 0.284 nan 8.290 nan 0.000 0.484 118 E N 1.194 121.385 120.200 -0.015 0.000 2.058 118 E HA -0.166 4.184 4.350 0.001 0.000 0.194 118 E C 2.091 178.694 176.600 0.005 0.000 0.997 118 E CA 1.888 58.290 56.400 0.004 0.000 0.801 118 E CB -0.163 29.553 29.700 0.027 0.000 0.746 118 E HN 0.539 nan 8.360 nan 0.000 0.450 119 S N 0.341 116.050 115.700 0.015 0.000 2.419 119 S HA -0.092 4.378 4.470 0.001 0.000 0.233 119 S C 2.086 176.684 174.600 -0.003 0.000 1.016 119 S CA 0.966 59.176 58.200 0.017 0.000 0.974 119 S CB -0.416 62.807 63.200 0.039 0.000 0.786 119 S HN 0.330 nan 8.310 nan 0.000 0.492 120 G N 1.410 110.200 108.800 -0.016 0.000 2.408 120 G HA2 0.048 4.008 3.960 0.001 0.000 0.215 120 G HA3 0.048 4.008 3.960 0.001 0.000 0.215 120 G C 1.294 176.171 174.900 -0.038 0.000 1.156 120 G CA 0.628 45.708 45.100 -0.034 0.000 0.793 120 G HN 0.441 nan 8.290 nan 0.000 0.535 121 L N 0.655 121.858 121.223 -0.034 0.000 2.017 121 L HA 0.131 4.471 4.340 0.001 0.000 0.208 121 L C 2.528 179.380 176.870 -0.031 0.000 1.073 121 L CA 1.487 56.305 54.840 -0.037 0.000 0.745 121 L CB -0.387 41.656 42.059 -0.028 0.000 0.894 121 L HN 0.048 nan 8.230 nan 0.000 0.432 122 R N -0.716 119.774 120.500 -0.018 0.000 2.339 122 R HA 0.066 4.406 4.340 0.001 0.000 0.199 122 R C 1.551 177.842 176.300 -0.015 0.000 1.018 122 R CA 0.563 56.655 56.100 -0.012 0.000 1.036 122 R CB -0.225 30.075 30.300 -0.000 0.000 0.899 122 R HN 0.500 nan 8.270 nan 0.000 0.473 123 A N 0.092 122.898 122.820 -0.023 0.000 2.252 123 A HA 0.025 4.345 4.320 0.001 0.000 0.213 123 A C 1.724 179.288 177.584 -0.033 0.000 1.188 123 A CA 0.291 52.313 52.037 -0.026 0.000 0.863 123 A CB 0.470 19.451 19.000 -0.030 0.000 0.893 123 A HN 0.200 nan 8.150 nan 0.000 0.495 124 V N -6.189 113.700 119.914 -0.041 0.000 3.562 124 V HA 0.238 4.358 4.120 0.001 0.000 0.270 124 V C 0.489 176.552 176.094 -0.052 0.000 1.418 124 V CA 0.129 62.398 62.300 -0.051 0.000 1.033 124 V CB -0.267 31.516 31.823 -0.068 0.000 0.820 124 V HN 0.291 nan 8.190 nan 0.000 0.441 125 C N 2.924 122.198 119.300 -0.043 0.000 3.401 125 C HA 0.553 5.013 4.460 0.001 0.000 0.204 125 C C 0.649 175.627 174.990 -0.020 0.000 1.522 125 C CA -1.259 57.736 59.018 -0.039 0.000 1.409 125 C CB -1.322 26.390 27.740 -0.048 0.000 1.967 125 C HN 0.567 nan 8.230 nan 0.000 0.496 126 R N 0.833 121.324 120.500 -0.015 0.000 2.489 126 R HA 0.248 4.588 4.340 0.001 0.000 0.287 126 R C 1.492 177.792 176.300 0.000 0.000 0.902 126 R CA 1.330 57.426 56.100 -0.006 0.000 1.136 126 R CB -0.205 30.094 30.300 -0.003 0.000 0.872 126 R HN 0.902 nan 8.270 nan 0.000 0.421 127 G N 1.639 110.442 108.800 0.004 0.000 2.212 127 G HA2 -0.323 3.638 3.960 0.001 0.000 0.267 127 G HA3 -0.323 3.638 3.960 0.001 0.000 0.267 127 G C 0.347 175.252 174.900 0.009 0.000 1.002 127 G CA 0.317 45.422 45.100 0.008 0.000 0.729 127 G HN 0.607 nan 8.290 nan 0.000 0.517 128 V N 0.394 120.310 119.914 0.004 0.000 2.901 128 V HA 0.247 4.367 4.120 0.001 0.000 0.307 128 V C 1.307 177.406 176.094 0.010 0.000 1.084 128 V CA -0.098 62.204 62.300 0.005 0.000 1.184 128 V CB 0.391 32.211 31.823 -0.004 0.000 0.941 128 V HN 0.473 nan 8.190 nan 0.000 0.493 129 R N 5.802 126.310 120.500 0.013 0.000 2.543 129 R HA 0.371 4.711 4.340 0.001 0.000 0.277 129 R C -0.638 175.670 176.300 0.012 0.000 1.074 129 R CA -0.391 55.717 56.100 0.014 0.000 1.076 129 R CB 0.574 30.883 30.300 0.014 0.000 0.993 129 R HN 0.542 nan 8.270 nan 0.000 0.459 130 I N 1.348 121.926 120.570 0.013 0.000 2.433 130 I HA 0.373 4.543 4.170 0.001 0.000 0.292 130 I C 0.630 176.754 176.117 0.012 0.000 1.001 130 I CA -0.457 60.852 61.300 0.015 0.000 1.119 130 I CB 1.546 39.560 38.000 0.022 0.000 1.289 130 I HN 0.672 nan 8.210 nan 0.000 0.438 131 G N 4.905 113.709 108.800 0.006 0.000 2.481 131 G HA2 0.749 4.709 3.960 0.001 0.000 0.315 131 G HA3 0.749 4.709 3.960 0.001 0.000 0.315 131 G C -1.023 173.881 174.900 0.006 0.000 1.231 131 G CA -0.577 44.520 45.100 -0.005 0.000 0.968 131 G HN 0.513 nan 8.290 nan 0.000 0.482 132 K N 0.494 120.898 120.400 0.007 0.000 2.482 132 K HA 0.544 4.865 4.320 0.001 0.000 0.251 132 K C -1.068 175.543 176.600 0.018 0.000 0.936 132 K CA -0.455 55.859 56.287 0.044 0.000 0.791 132 K CB 2.817 35.394 32.500 0.128 0.000 1.213 132 K HN 0.345 nan 8.250 nan 0.000 0.428 133 I N 3.599 124.183 120.570 0.023 0.000 2.447 133 I HA 0.260 4.431 4.170 0.001 0.000 0.287 133 I C -1.216 174.933 176.117 0.053 0.000 1.023 133 I CA -1.087 60.217 61.300 0.006 0.000 1.083 133 I CB 1.680 39.656 38.000 -0.041 0.000 1.245 133 I HN 0.348 nan 8.210 nan 0.000 0.434 134 L N 8.589 129.876 121.223 0.106 0.000 2.321 134 L HA 0.547 4.887 4.340 0.001 0.000 0.272 134 L C -0.634 176.263 176.870 0.046 0.000 1.050 134 L CA 0.039 54.934 54.840 0.091 0.000 0.893 134 L CB 0.278 42.426 42.059 0.149 0.000 1.272 134 L HN 0.383 nan 8.230 nan 0.000 0.435 135 I N 3.670 124.246 120.570 0.010 0.000 2.396 135 I HA 0.413 4.583 4.170 0.001 0.000 0.292 135 I C -0.153 175.960 176.117 -0.007 0.000 0.999 135 I CA -0.439 60.857 61.300 -0.006 0.000 1.310 135 I CB 1.555 39.538 38.000 -0.028 0.000 1.404 135 I HN 0.565 nan 8.210 nan 0.000 0.496 136 Q N 4.626 124.423 119.800 -0.005 0.000 2.397 136 Q HA 0.439 4.779 4.340 0.001 0.000 0.275 136 Q C -0.969 175.027 176.000 -0.007 0.000 1.090 136 Q CA -0.804 54.996 55.803 -0.005 0.000 0.809 136 Q CB 1.772 30.511 28.738 0.000 0.000 1.362 136 Q HN 0.347 nan 8.270 nan 0.000 0.431 137 R N 1.941 122.438 120.500 -0.005 0.000 2.543 137 R HA 0.152 4.492 4.340 0.001 0.000 0.277 137 R C -0.282 176.018 176.300 0.000 0.000 1.074 137 R CA -0.274 55.824 56.100 -0.004 0.000 1.076 137 R CB 0.093 30.394 30.300 0.003 0.000 0.993 137 R HN 0.837 nan 8.270 nan 0.000 0.459 144 P HA 0.049 nan 4.420 nan 0.000 0.265 144 P C -1.131 176.155 177.300 -0.024 0.000 1.187 144 P CA 0.342 63.424 63.100 -0.031 0.000 0.766 144 P CB 0.514 32.188 31.700 -0.043 0.000 0.820 145 K N 1.696 122.085 120.400 -0.019 0.000 2.498 145 K HA 0.383 4.703 4.320 0.001 0.000 0.254 145 K C -0.980 175.613 176.600 -0.011 0.000 0.933 145 K CA -1.162 55.117 56.287 -0.015 0.000 0.806 145 K CB 1.935 34.430 32.500 -0.009 0.000 1.301 145 K HN 0.213 nan 8.250 nan 0.000 0.432 146 L N 3.342 124.556 121.223 -0.014 0.000 2.485 146 L HA 0.047 4.387 4.340 0.001 0.000 0.275 146 L C 0.353 177.229 176.870 0.009 0.000 1.207 146 L CA 0.665 55.498 54.840 -0.011 0.000 0.855 146 L CB 0.317 42.361 42.059 -0.025 0.000 1.114 146 L HN 0.693 nan 8.230 nan 0.000 0.485 147 I N 3.888 124.480 120.570 0.035 0.000 4.228 147 I HA 0.211 4.381 4.170 0.001 0.000 0.298 147 I C -0.500 175.701 176.117 0.139 0.000 1.206 147 I CA 0.254 61.594 61.300 0.066 0.000 1.322 147 I CB -0.248 37.789 38.000 0.062 0.000 1.411 147 I HN 0.659 nan 8.210 nan 0.000 0.454 148 Y N 2.117 122.402 120.300 -0.024 0.000 2.592 148 Y HA 0.517 5.067 4.550 0.000 0.000 0.334 148 Y C -1.915 173.970 175.900 -0.025 0.000 1.136 148 Y CA -1.075 57.012 58.100 -0.022 0.000 1.042 148 Y CB 1.349 39.797 38.460 -0.020 0.000 1.325 148 Y HN 0.230 nan 8.280 nan 0.000 0.457 149 E N 2.932 122.598 120.200 -0.889 0.000 2.478 149 E HA 0.408 4.758 4.350 0.001 0.000 0.293 149 E C -2.358 173.856 176.600 -0.643 0.000 1.011 149 E CA -1.053 54.972 56.400 -0.626 0.000 0.834 149 E CB 1.625 31.170 29.700 -0.259 0.000 1.226 149 E HN 0.507 nan 8.360 nan 0.000 0.419 150 K N 3.472 123.611 120.400 -0.435 0.000 2.664 150 K HA 0.418 4.738 4.320 0.001 0.000 0.234 150 K C -0.816 175.713 176.600 -0.118 0.000 0.980 150 K CA -0.459 55.681 56.287 -0.245 0.000 0.996 150 K CB 1.070 33.472 32.500 -0.164 0.000 1.190 150 K HN 0.511 nan 8.250 nan 0.000 0.479 151 L N 2.269 123.430 121.223 -0.104 0.000 2.334 151 L HA 0.560 4.900 4.340 0.001 0.000 0.270 151 L C -2.093 174.749 176.870 -0.047 0.000 1.018 151 L CA -2.432 52.367 54.840 -0.068 0.000 0.811 151 L CB 0.550 42.564 42.059 -0.074 0.000 1.271 151 L HN 0.223 nan 8.230 nan 0.000 0.443 152 P HA 0.068 nan 4.420 nan 0.000 0.268 152 P C 0.177 177.462 177.300 -0.024 0.000 1.205 152 P CA -0.087 63.001 63.100 -0.019 0.000 0.771 152 P CB 0.967 32.662 31.700 -0.009 0.000 0.858 153 A N 2.465 125.274 122.820 -0.019 0.000 1.978 153 A HA -0.240 4.081 4.320 0.001 0.000 0.220 153 A C 1.980 179.553 177.584 -0.018 0.000 1.170 153 A CA 1.943 53.968 52.037 -0.020 0.000 0.636 153 A CB -0.933 18.059 19.000 -0.013 0.000 0.810 153 A HN 0.559 nan 8.150 nan 0.000 0.448 154 D N -0.698 119.696 120.400 -0.011 0.000 2.075 154 D HA -0.145 4.495 4.640 0.001 0.000 0.196 154 D C 1.617 177.909 176.300 -0.014 0.000 0.985 154 D CA 1.272 55.269 54.000 -0.005 0.000 0.834 154 D CB -0.323 40.481 40.800 0.006 0.000 0.987 154 D HN 0.222 nan 8.370 nan 0.000 0.452 155 I N 1.203 121.764 120.570 -0.016 0.000 4.283 155 I HA -0.509 3.662 4.170 0.001 0.000 0.109 155 I C 2.013 178.106 176.117 -0.041 0.000 0.640 155 I CA 3.274 64.558 61.300 -0.028 0.000 0.873 155 I CB -0.858 37.117 38.000 -0.042 0.000 0.758 155 I HN 0.276 nan 8.210 nan 0.000 0.215 156 R N 0.614 121.085 120.500 -0.048 0.000 2.276 156 R HA -0.167 4.173 4.340 0.001 0.000 0.243 156 R C 1.381 177.644 176.300 -0.061 0.000 1.161 156 R CA 2.128 58.192 56.100 -0.061 0.000 1.007 156 R CB -0.903 29.366 30.300 -0.052 0.000 0.867 156 R HN 0.688 nan 8.270 nan 0.000 0.472 157 E N 0.490 120.668 120.200 -0.037 0.000 2.558 157 E HA 0.151 4.501 4.350 0.001 0.000 0.205 157 E C -0.443 176.154 176.600 -0.005 0.000 1.006 157 E CA -0.312 56.075 56.400 -0.023 0.000 0.961 157 E CB 0.506 30.208 29.700 0.004 0.000 1.044 157 E HN 0.369 nan 8.360 nan 0.000 0.465 158 R N -0.613 119.874 120.500 -0.021 0.000 2.912 158 R HA 0.436 4.777 4.340 0.001 0.000 0.262 158 R C -1.024 175.270 176.300 -0.010 0.000 1.057 158 R CA -0.966 55.158 56.100 0.040 0.000 0.981 158 R CB 0.794 31.135 30.300 0.068 0.000 1.201 158 R HN -0.101 nan 8.270 nan 0.000 0.484 159 W N 0.634 121.920 121.300 -0.023 0.000 2.261 159 W HA 0.374 5.034 4.660 0.000 0.000 0.323 159 W C -0.351 176.150 176.519 -0.030 0.000 1.243 159 W CA -0.033 57.297 57.345 -0.026 0.000 1.210 159 W CB 1.251 30.693 29.460 -0.030 0.000 1.149 159 W HN 0.091 nan 8.180 nan 0.000 0.562 160 V N 6.011 126.014 119.914 0.149 0.000 2.378 160 V HA 0.273 4.393 4.120 0.001 0.000 0.288 160 V C 0.059 176.211 176.094 0.096 0.000 1.016 160 V CA -1.085 61.263 62.300 0.079 0.000 0.840 160 V CB 1.206 33.022 31.823 -0.012 0.000 0.994 160 V HN 0.351 nan 8.190 nan 0.000 0.431 161 M N 5.958 125.606 119.600 0.080 0.000 2.201 161 M HA 0.308 4.788 4.480 0.001 0.000 0.345 161 M C -0.661 175.674 176.300 0.058 0.000 1.352 161 M CA -0.488 54.853 55.300 0.068 0.000 1.218 161 M CB 0.703 33.324 32.600 0.034 0.000 1.512 161 M HN 0.422 nan 8.290 nan 0.000 0.447 162 L N 6.189 127.467 121.223 0.092 0.000 2.278 162 L HA 0.377 4.717 4.340 0.001 0.000 0.287 162 L C -1.019 175.955 176.870 0.174 0.000 1.072 162 L CA -0.225 54.672 54.840 0.096 0.000 0.819 162 L CB 0.445 42.535 42.059 0.052 0.000 1.176 162 L HN 0.376 nan 8.230 nan 0.000 0.435 163 L N 5.387 126.664 121.223 0.091 0.000 2.257 163 L HA 0.497 4.838 4.340 0.001 0.000 0.290 163 L C -0.416 176.502 176.870 0.080 0.000 1.044 163 L CA -0.135 54.743 54.840 0.063 0.000 0.810 163 L CB 0.602 42.663 42.059 0.003 0.000 1.193 163 L HN 0.578 nan 8.230 nan 0.000 0.425 164 D N 4.674 125.138 120.400 0.106 0.000 2.312 164 D HA 0.279 4.919 4.640 0.001 0.000 0.229 164 D C -2.114 174.157 176.300 -0.048 0.000 1.337 164 D CA -1.116 52.937 54.000 0.087 0.000 0.964 164 D CB 2.274 43.219 40.800 0.241 0.000 1.456 164 D HN 0.073 nan 8.370 nan 0.000 0.547 165 P HA -0.135 nan 4.420 nan 0.000 0.217 165 P C 0.222 177.358 177.300 -0.272 0.000 1.158 165 P CA 1.233 64.062 63.100 -0.452 0.000 0.887 165 P CB 0.238 31.363 31.700 -0.958 0.000 0.792 166 M N -1.661 117.857 119.600 -0.136 0.000 2.336 166 M HA 0.309 4.789 4.480 0.001 0.000 0.342 166 M C -0.935 175.378 176.300 0.023 0.000 1.128 166 M CA -0.745 54.532 55.300 -0.037 0.000 1.016 166 M CB 1.335 33.934 32.600 -0.002 0.000 1.665 166 M HN -0.170 nan 8.290 nan 0.000 0.445 167 C N 4.215 123.537 119.300 0.036 0.000 3.164 167 C HA 0.815 5.276 4.460 0.001 0.000 0.250 167 C C 0.852 175.860 174.990 0.031 0.000 1.151 167 C CA -0.083 58.981 59.018 0.077 0.000 1.449 167 C CB -1.059 26.795 27.740 0.190 0.000 1.825 167 C HN 1.004 nan 8.230 nan 0.000 0.478 168 A N 3.094 125.910 122.820 -0.007 0.000 1.864 168 A HA 0.122 4.443 4.320 0.001 0.000 0.213 168 A C 2.111 179.679 177.584 -0.026 0.000 1.266 168 A CA 1.663 53.694 52.037 -0.009 0.000 0.612 168 A CB -0.813 18.169 19.000 -0.031 0.000 0.940 168 A HN 1.082 nan 8.150 nan 0.000 0.463 169 T N -4.536 109.972 114.554 -0.078 0.000 3.060 169 T HA 0.443 4.794 4.350 0.001 0.000 0.249 169 T C 1.031 175.673 174.700 -0.098 0.000 1.079 169 T CA 1.205 63.234 62.100 -0.118 0.000 1.013 169 T CB 0.296 69.023 68.868 -0.236 0.000 0.975 169 T HN 1.900 nan 8.240 nan 0.000 0.518 170 A N 0.074 122.848 122.820 -0.078 0.000 3.153 170 A HA -0.146 4.174 4.320 0.001 0.000 0.265 170 A C 1.945 179.466 177.584 -0.106 0.000 1.212 170 A CA 1.583 53.567 52.037 -0.088 0.000 1.018 170 A CB -2.493 16.455 19.000 -0.086 0.000 1.130 170 A HN 1.021 nan 8.150 nan 0.000 0.873 171 G N 0.058 108.794 108.800 -0.107 0.000 2.440 171 G HA2 -0.101 3.859 3.960 0.001 0.000 0.218 171 G HA3 -0.101 3.859 3.960 0.001 0.000 0.218 171 G C 1.891 176.737 174.900 -0.089 0.000 1.154 171 G CA 1.948 46.988 45.100 -0.100 0.000 0.767 171 G HN 1.748 nan 8.290 nan 0.000 0.552 172 S N 0.640 116.284 115.700 -0.093 0.000 2.377 172 S HA -0.105 4.365 4.470 0.001 0.000 0.223 172 S C 2.512 177.036 174.600 -0.127 0.000 1.030 172 S CA 1.639 59.785 58.200 -0.090 0.000 0.970 172 S CB -0.704 62.452 63.200 -0.072 0.000 0.830 172 S HN 0.742 nan 8.310 nan 0.000 0.473 173 V N 0.290 120.097 119.914 -0.177 0.000 2.490 173 V HA -0.115 4.005 4.120 0.001 0.000 0.250 173 V C 2.395 178.331 176.094 -0.263 0.000 1.061 173 V CA 1.439 63.554 62.300 -0.309 0.000 1.064 173 V CB -1.854 29.628 31.823 -0.569 0.000 0.670 173 V HN 0.650 nan 8.190 nan 0.000 0.461 174 C N -0.282 118.931 119.300 -0.144 0.000 2.446 174 C HA -0.018 4.443 4.460 0.001 0.000 0.277 174 C C 2.782 177.760 174.990 -0.020 0.000 1.275 174 C CA 1.213 60.235 59.018 0.008 0.000 1.727 174 C CB -1.029 26.752 27.740 0.069 0.000 2.010 174 C HN 0.544 nan 8.230 nan 0.000 0.486 175 K N 1.276 121.643 120.400 -0.055 0.000 2.147 175 K HA -0.054 4.266 4.320 0.001 0.000 0.205 175 K C 2.057 178.596 176.600 -0.102 0.000 1.049 175 K CA 1.579 57.832 56.287 -0.056 0.000 0.936 175 K CB -0.458 32.010 32.500 -0.053 0.000 0.722 175 K HN 0.479 nan 8.250 nan 0.000 0.446 176 A N 0.437 123.171 122.820 -0.144 0.000 2.014 176 A HA -0.040 4.281 4.320 0.001 0.000 0.218 176 A C 2.114 179.557 177.584 -0.235 0.000 1.163 176 A CA 0.856 52.791 52.037 -0.170 0.000 0.652 176 A CB -0.241 18.651 19.000 -0.180 0.000 0.808 176 A HN 0.246 nan 8.150 nan 0.000 0.449 177 I N -0.224 120.147 120.570 -0.331 0.000 2.585 177 I HA -0.150 4.020 4.170 0.001 0.000 0.254 177 I C 2.312 178.144 176.117 -0.476 0.000 1.129 177 I CA 1.275 62.262 61.300 -0.521 0.000 1.455 177 I CB -0.283 37.157 38.000 -0.934 0.000 1.111 177 I HN 0.563 nan 8.210 nan 0.000 0.433 178 E N 0.958 120.981 120.200 -0.296 0.000 2.409 178 E HA -0.158 4.192 4.350 0.001 0.000 0.198 178 E C 1.928 178.467 176.600 -0.102 0.000 1.024 178 E CA 0.872 57.209 56.400 -0.105 0.000 0.861 178 E CB -0.114 29.629 29.700 0.072 0.000 0.788 178 E HN 0.346 nan 8.360 nan 0.000 0.521 179 V N -0.398 119.438 119.914 -0.131 0.000 2.825 179 V HA 0.001 4.122 4.120 0.001 0.000 0.246 179 V C 1.618 177.641 176.094 -0.118 0.000 1.068 179 V CA 0.546 62.782 62.300 -0.106 0.000 1.088 179 V CB 0.087 31.851 31.823 -0.098 0.000 0.733 179 V HN 0.256 nan 8.190 nan 0.000 0.468 180 L N -0.473 120.657 121.223 -0.155 0.000 2.095 180 L HA 0.075 4.416 4.340 0.001 0.000 0.204 180 L C 2.198 178.981 176.870 -0.144 0.000 1.080 180 L CA 1.641 56.392 54.840 -0.150 0.000 0.759 180 L CB -0.841 41.111 42.059 -0.178 0.000 0.914 180 L HN 0.270 nan 8.230 nan 0.000 0.439 181 L N -0.640 120.480 121.223 -0.171 0.000 2.131 181 L HA -0.125 4.215 4.340 0.001 0.000 0.210 181 L C 2.578 179.396 176.870 -0.087 0.000 1.092 181 L CA 1.417 56.175 54.840 -0.136 0.000 0.759 181 L CB -0.768 41.205 42.059 -0.144 0.000 0.903 181 L HN 0.227 nan 8.230 nan 0.000 0.435 182 R N -0.514 119.938 120.500 -0.080 0.000 2.280 182 R HA -0.038 4.302 4.340 0.001 0.000 0.207 182 R C 1.413 177.678 176.300 -0.059 0.000 1.043 182 R CA 0.668 56.734 56.100 -0.057 0.000 1.006 182 R CB 0.015 30.285 30.300 -0.051 0.000 0.885 182 R HN 0.351 nan 8.270 nan 0.000 0.467 183 L N -0.537 120.643 121.223 -0.072 0.000 2.667 183 L HA 0.228 4.568 4.340 0.001 0.000 0.232 183 L C 0.826 177.657 176.870 -0.065 0.000 1.138 183 L CA 0.479 55.279 54.840 -0.067 0.000 0.921 183 L CB 0.674 42.688 42.059 -0.074 0.000 1.180 183 L HN 0.444 nan 8.230 nan 0.000 0.487 184 G N 0.341 109.100 108.800 -0.068 0.000 2.132 184 G HA2 -0.230 3.730 3.960 0.001 0.000 0.234 184 G HA3 -0.230 3.730 3.960 0.001 0.000 0.234 184 G C 0.115 174.964 174.900 -0.085 0.000 0.989 184 G CA -0.077 44.983 45.100 -0.066 0.000 0.676 184 G HN 0.091 nan 8.290 nan 0.000 0.522 185 V N 1.934 121.785 119.914 -0.104 0.000 2.583 185 V HA 0.388 4.508 4.120 0.001 0.000 0.287 185 V C 0.577 176.580 176.094 -0.151 0.000 1.051 185 V CA -0.819 61.402 62.300 -0.133 0.000 1.010 185 V CB 1.479 33.218 31.823 -0.141 0.000 0.988 185 V HN 0.256 nan 8.190 nan 0.000 0.478 186 K N 4.114 124.403 120.400 -0.184 0.000 2.379 186 K HA 0.091 4.411 4.320 0.001 0.000 0.284 186 K C 1.118 177.596 176.600 -0.203 0.000 1.044 186 K CA 0.121 56.295 56.287 -0.188 0.000 0.974 186 K CB 0.565 32.926 32.500 -0.232 0.000 0.962 186 K HN 0.792 nan 8.250 nan 0.000 0.474 187 E N 3.021 123.136 120.200 -0.142 0.000 2.048 187 E HA -0.262 4.088 4.350 0.001 0.000 0.202 187 E C 1.018 177.543 176.600 -0.124 0.000 1.021 187 E CA 1.708 58.036 56.400 -0.121 0.000 0.825 187 E CB 0.273 29.951 29.700 -0.037 0.000 0.756 187 E HN 0.595 nan 8.360 nan 0.000 0.454 188 E N 0.588 120.719 120.200 -0.115 0.000 2.463 188 E HA -0.223 4.127 4.350 0.001 0.000 0.201 188 E C 1.426 177.864 176.600 -0.271 0.000 1.045 188 E CA 0.835 57.175 56.400 -0.100 0.000 0.872 188 E CB -0.324 29.340 29.700 -0.059 0.000 0.797 188 E HN 0.229 nan 8.360 nan 0.000 0.538 189 R N 0.672 120.897 120.500 -0.458 0.000 2.552 189 R HA 0.321 4.662 4.340 0.001 0.000 0.314 189 R C -0.119 175.959 176.300 -0.370 0.000 1.041 189 R CA -0.123 55.430 56.100 -0.912 0.000 1.076 189 R CB 0.150 29.816 30.300 -1.055 0.000 1.290 189 R HN 0.064 nan 8.270 nan 0.000 0.563 190 I N 2.369 122.858 120.570 -0.135 0.000 2.390 190 I HA 0.278 4.449 4.170 0.001 0.000 0.283 190 I C -0.419 175.754 176.117 0.095 0.000 1.016 190 I CA -0.759 60.526 61.300 -0.025 0.000 1.151 190 I CB 1.623 39.558 38.000 -0.109 0.000 1.293 190 I HN -0.067 nan 8.210 nan 0.000 0.458 191 I N 6.588 127.262 120.570 0.174 0.000 2.301 191 I HA 0.173 4.343 4.170 0.001 0.000 0.292 191 I C -0.150 176.084 176.117 0.195 0.000 1.046 191 I CA -0.197 61.218 61.300 0.193 0.000 1.282 191 I CB 0.730 38.839 38.000 0.182 0.000 1.409 191 I HN 0.504 nan 8.210 nan 0.000 0.484 192 F N 7.561 127.510 119.950 -0.002 0.000 2.404 192 F HA 0.318 4.845 4.527 0.000 0.000 0.359 192 F C -0.089 175.695 175.800 -0.027 0.000 1.134 192 F CA -0.760 57.216 58.000 -0.040 0.000 1.160 192 F CB 0.729 39.681 39.000 -0.079 0.000 1.186 192 F HN 0.130 nan 8.300 nan 0.000 0.526 193 V N 6.984 126.877 119.914 -0.035 0.000 2.385 193 V HA 0.200 4.320 4.120 0.001 0.000 0.269 193 V C -0.069 175.708 176.094 -0.529 0.000 1.043 193 V CA -0.582 61.565 62.300 -0.254 0.000 0.906 193 V CB 0.913 32.674 31.823 -0.103 0.000 0.995 193 V HN 0.795 nan 8.190 nan 0.000 0.467 194 N N 3.978 122.288 118.700 -0.651 0.000 2.265 194 N HA 0.528 5.268 4.740 0.001 0.000 0.300 194 N C 0.159 175.471 175.510 -0.330 0.000 1.148 194 N CA -0.676 52.006 53.050 -0.613 0.000 0.772 194 N CB 2.746 40.679 38.487 -0.923 0.000 1.434 194 N HN 0.438 nan 8.380 nan 0.000 0.481 195 I N 0.654 121.066 120.570 -0.264 0.000 2.962 195 I HA 0.220 4.391 4.170 0.001 0.000 0.246 195 I C 0.451 176.508 176.117 -0.100 0.000 1.091 195 I CA 0.200 61.398 61.300 -0.171 0.000 1.469 195 I CB 0.331 38.215 38.000 -0.193 0.000 1.324 195 I HN 0.301 nan 8.210 nan 0.000 0.461 196 L N 1.301 122.476 121.223 -0.080 0.000 2.341 196 L HA 0.713 5.054 4.340 0.001 0.000 0.278 196 L C -0.925 175.933 176.870 -0.020 0.000 1.005 196 L CA -0.464 54.367 54.840 -0.016 0.000 0.818 196 L CB 1.862 43.950 42.059 0.049 0.000 1.259 196 L HN 0.101 nan 8.230 nan 0.000 0.418 197 A N 3.579 126.397 122.820 -0.003 0.000 2.435 197 A HA 0.904 5.225 4.320 0.001 0.000 0.304 197 A C -1.041 176.562 177.584 0.032 0.000 1.064 197 A CA -0.437 51.607 52.037 0.013 0.000 0.727 197 A CB 1.825 20.827 19.000 0.004 0.000 1.284 197 A HN 0.772 nan 8.150 nan 0.000 0.415 198 A N 2.426 125.269 122.820 0.038 0.000 2.324 198 A HA 0.758 5.078 4.320 0.001 0.000 0.330 198 A C -1.940 175.668 177.584 0.040 0.000 1.165 198 A CA -1.843 50.222 52.037 0.046 0.000 0.813 198 A CB 0.595 19.627 19.000 0.055 0.000 1.197 198 A HN 0.478 nan 8.150 nan 0.000 0.484 199 P HA -0.326 nan 4.420 nan 0.000 0.218 199 P C 1.460 178.783 177.300 0.038 0.000 1.165 199 P CA 2.426 65.558 63.100 0.053 0.000 0.922 199 P CB 0.045 31.788 31.700 0.072 0.000 0.794 200 Q N -1.141 118.687 119.800 0.046 0.000 2.291 200 Q HA -0.076 4.265 4.340 0.001 0.000 0.206 200 Q C 2.156 178.157 176.000 0.002 0.000 0.976 200 Q CA 1.796 57.620 55.803 0.036 0.000 0.875 200 Q CB -1.486 27.280 28.738 0.047 0.000 0.927 200 Q HN 0.181 nan 8.270 nan 0.000 0.450 201 G N 1.031 109.832 108.800 0.002 0.000 2.408 201 G HA2 -0.175 3.785 3.960 0.001 0.000 0.217 201 G HA3 -0.175 3.785 3.960 0.001 0.000 0.217 201 G C 1.219 176.100 174.900 -0.032 0.000 1.150 201 G CA 0.819 45.913 45.100 -0.010 0.000 0.776 201 G HN 0.257 nan 8.290 nan 0.000 0.542 202 I N 1.246 121.784 120.570 -0.054 0.000 2.110 202 I HA -0.076 4.095 4.170 0.001 0.000 0.236 202 I C 2.600 178.557 176.117 -0.266 0.000 1.068 202 I CA 1.217 62.439 61.300 -0.129 0.000 1.333 202 I CB -0.724 37.146 38.000 -0.216 0.000 1.054 202 I HN 0.263 nan 8.210 nan 0.000 0.402 203 E N -0.080 119.935 120.200 -0.310 0.000 2.301 203 E HA -0.288 4.063 4.350 0.001 0.000 0.202 203 E C 2.245 178.843 176.600 -0.004 0.000 1.017 203 E CA 0.794 57.122 56.400 -0.120 0.000 0.831 203 E CB -0.195 29.583 29.700 0.130 0.000 0.742 203 E HN 0.309 nan 8.360 nan 0.000 0.491 204 R N 0.710 121.181 120.500 -0.049 0.000 2.052 204 R HA -0.089 4.251 4.340 0.001 0.000 0.226 204 R C 2.674 178.920 176.300 -0.089 0.000 1.145 204 R CA 1.455 57.522 56.100 -0.055 0.000 0.952 204 R CB -0.706 29.554 30.300 -0.068 0.000 0.847 204 R HN 0.280 nan 8.270 nan 0.000 0.431 205 V N -1.222 118.611 119.914 -0.136 0.000 2.255 205 V HA -0.176 3.944 4.120 0.001 0.000 0.247 205 V C 1.840 177.800 176.094 -0.222 0.000 1.051 205 V CA 1.673 63.849 62.300 -0.208 0.000 1.018 205 V CB -1.115 30.485 31.823 -0.370 0.000 0.641 205 V HN 0.071 nan 8.190 nan 0.000 0.445 206 F N 0.880 120.805 119.950 -0.042 0.000 2.772 206 F HA 0.266 4.793 4.527 0.001 0.000 0.302 206 F C 2.053 177.915 175.800 0.102 0.000 1.225 206 F CA 1.274 59.307 58.000 0.055 0.000 1.429 206 F CB -0.520 38.526 39.000 0.076 0.000 1.104 206 F HN 0.241 nan 8.300 nan 0.000 0.550 207 K N -0.386 120.082 120.400 0.114 0.000 2.403 207 K HA 0.116 4.436 4.320 0.001 0.000 0.199 207 K C 1.740 178.281 176.600 -0.098 0.000 1.199 207 K CA 0.381 56.702 56.287 0.057 0.000 0.924 207 K CB 0.259 32.784 32.500 0.042 0.000 1.137 207 K HN 0.035 nan 8.250 nan 0.000 0.510 208 E N -0.853 119.194 120.200 -0.256 0.000 2.190 208 E HA 0.015 4.365 4.350 0.001 0.000 0.191 208 E C -0.491 175.574 176.600 -0.891 0.000 0.978 208 E CA 0.683 56.697 56.400 -0.644 0.000 0.839 208 E CB 0.465 29.636 29.700 -0.882 0.000 0.787 208 E HN 0.236 nan 8.360 nan 0.000 0.473 209 Y N 0.029 120.289 120.300 -0.067 0.000 2.544 209 Y HA 0.198 4.748 4.550 0.001 0.000 0.347 209 Y C -1.979 173.905 175.900 -0.027 0.000 1.089 209 Y CA -1.663 56.394 58.100 -0.070 0.000 1.230 209 Y CB 1.256 39.634 38.460 -0.136 0.000 1.101 209 Y HN -0.002 nan 8.280 nan 0.000 0.641 210 P HA -0.145 nan 4.420 nan 0.000 0.228 210 P C 0.478 177.964 177.300 0.309 0.000 1.151 210 P CA 1.296 64.566 63.100 0.284 0.000 0.770 210 P CB 0.444 32.262 31.700 0.197 0.000 0.786 211 K N -0.176 120.348 120.400 0.206 0.000 2.358 211 K HA 0.122 4.443 4.320 0.001 0.000 0.197 211 K C 1.042 177.740 176.600 0.164 0.000 1.025 211 K CA -0.100 56.291 56.287 0.173 0.000 1.104 211 K CB 0.455 33.014 32.500 0.098 0.000 0.855 211 K HN 0.089 nan 8.250 nan 0.000 0.531 212 V N -0.365 119.631 119.914 0.137 0.000 3.441 212 V HA 0.299 4.420 4.120 0.001 0.000 0.300 212 V C -0.032 176.204 176.094 0.237 0.000 1.091 212 V CA -0.850 61.496 62.300 0.076 0.000 1.099 212 V CB 0.772 32.544 31.823 -0.085 0.000 1.138 212 V HN 0.027 nan 8.190 nan 0.000 0.471 213 R N 1.195 121.828 120.500 0.222 0.000 2.599 213 R HA 0.721 5.061 4.340 0.001 0.000 0.295 213 R C -0.765 175.719 176.300 0.306 0.000 0.963 213 R CA -0.545 55.747 56.100 0.320 0.000 0.883 213 R CB 1.836 32.295 30.300 0.264 0.000 1.171 213 R HN 0.980 nan 8.270 nan 0.000 0.450 214 M N 3.823 123.660 119.600 0.396 0.000 2.321 214 M HA 0.492 4.972 4.480 0.001 0.000 0.315 214 M C -1.678 174.699 176.300 0.128 0.000 1.052 214 M CA -0.897 54.571 55.300 0.280 0.000 0.936 214 M CB 1.958 34.808 32.600 0.417 0.000 1.639 214 M HN 0.426 nan 8.290 nan 0.000 0.433 215 V N 4.760 124.660 119.914 -0.024 0.000 2.482 215 V HA 0.630 4.750 4.120 0.001 0.000 0.295 215 V C -0.924 175.078 176.094 -0.154 0.000 1.026 215 V CA 0.038 62.306 62.300 -0.055 0.000 0.856 215 V CB 2.001 33.800 31.823 -0.040 0.000 1.001 215 V HN 0.982 nan 8.190 nan 0.000 0.424 216 T N 4.490 118.979 114.554 -0.108 0.000 2.930 216 T HA 0.750 5.100 4.350 0.001 0.000 0.290 216 T C 0.790 175.445 174.700 -0.075 0.000 1.052 216 T CA 0.334 62.357 62.100 -0.128 0.000 1.017 216 T CB 2.025 70.833 68.868 -0.100 0.000 1.137 216 T HN 0.925 nan 8.240 nan 0.000 0.511 217 A N 1.479 124.257 122.820 -0.070 0.000 2.085 217 A HA 0.790 5.111 4.320 0.001 0.000 0.208 217 A C 0.821 178.397 177.584 -0.014 0.000 1.191 217 A CA 0.624 52.638 52.037 -0.038 0.000 0.799 217 A CB 0.016 18.994 19.000 -0.037 0.000 0.877 217 A HN 1.209 nan 8.150 nan 0.000 0.473 218 A N -0.591 122.222 122.820 -0.013 0.000 2.488 218 A HA 0.584 4.904 4.320 0.001 0.000 0.295 218 A C -1.328 176.263 177.584 0.011 0.000 1.045 218 A CA -0.298 51.744 52.037 0.009 0.000 0.703 218 A CB 1.263 20.277 19.000 0.025 0.000 1.271 218 A HN 0.387 nan 8.150 nan 0.000 0.400 219 V N 3.024 122.951 119.914 0.022 0.000 2.384 219 V HA 0.401 4.521 4.120 0.001 0.000 0.287 219 V C -0.544 175.573 176.094 0.039 0.000 1.020 219 V CA -0.501 61.816 62.300 0.029 0.000 0.850 219 V CB 1.486 33.330 31.823 0.034 0.000 0.987 219 V HN 0.930 nan 8.190 nan 0.000 0.436 220 D N 1.861 122.289 120.400 0.045 0.000 2.437 220 D HA 0.333 4.974 4.640 0.001 0.000 0.259 220 D C 0.940 177.272 176.300 0.054 0.000 1.118 220 D CA -0.533 53.498 54.000 0.052 0.000 1.017 220 D CB 1.825 42.662 40.800 0.062 0.000 1.120 220 D HN 0.414 nan 8.370 nan 0.000 0.541 221 I N 0.362 120.965 120.570 0.054 0.000 2.202 221 I HA -0.068 4.102 4.170 0.001 0.000 0.242 221 I C 0.561 176.713 176.117 0.058 0.000 1.091 221 I CA 1.228 62.560 61.300 0.053 0.000 1.368 221 I CB 0.029 38.057 38.000 0.048 0.000 1.058 221 I HN 0.615 nan 8.210 nan 0.000 0.410 222 C N -2.603 116.736 119.300 0.065 0.000 3.216 222 C HA 0.587 5.048 4.460 0.001 0.000 0.346 222 C C -0.763 174.279 174.990 0.087 0.000 1.384 222 C CA -1.729 57.332 59.018 0.072 0.000 1.208 222 C CB -0.120 27.658 27.740 0.064 0.000 1.483 222 C HN 0.222 nan 8.230 nan 0.000 0.453 223 L N 2.664 123.948 121.223 0.101 0.000 2.358 223 L HA 0.621 4.962 4.340 0.001 0.000 0.268 223 L C 0.690 177.619 176.870 0.099 0.000 1.032 223 L CA 0.149 55.067 54.840 0.130 0.000 0.805 223 L CB 1.018 43.193 42.059 0.194 0.000 1.253 223 L HN 1.029 nan 8.230 nan 0.000 0.452 224 N N -2.053 116.704 118.700 0.094 0.000 2.879 224 N HA 0.293 5.033 4.740 0.001 0.000 0.329 224 N C 0.656 176.115 175.510 -0.083 0.000 1.337 224 N CA -0.068 52.998 53.050 0.026 0.000 0.844 224 N CB 0.768 39.280 38.487 0.042 0.000 1.236 224 N HN 0.511 nan 8.380 nan 0.000 0.601 225 S N -0.416 115.214 115.700 -0.115 0.000 2.382 225 S HA -0.077 4.394 4.470 0.001 0.000 0.228 225 S C 1.462 175.873 174.600 -0.315 0.000 1.027 225 S CA 0.518 58.582 58.200 -0.227 0.000 0.991 225 S CB -0.328 62.795 63.200 -0.129 0.000 0.823 225 S HN 0.444 nan 8.310 nan 0.000 0.469 226 R N 0.169 120.605 120.500 -0.107 0.000 2.335 226 R HA 0.259 4.599 4.340 0.001 0.000 0.223 226 R C -0.466 175.975 176.300 0.235 0.000 0.940 226 R CA -0.148 55.975 56.100 0.040 0.000 1.086 226 R CB -1.360 29.006 30.300 0.110 0.000 1.073 226 R HN 0.701 nan 8.270 nan 0.000 0.504 227 Y N -1.756 118.642 120.300 0.163 0.000 3.929 227 Y HA -0.347 4.203 4.550 0.001 0.000 0.225 227 Y C -0.342 175.592 175.900 0.058 0.000 1.200 227 Y CA -0.018 58.139 58.100 0.094 0.000 1.791 227 Y CB -2.247 36.236 38.460 0.039 0.000 1.561 227 Y HN 0.130 nan 8.280 nan 0.000 0.657 228 Y N 0.114 120.502 120.300 0.146 0.000 2.419 228 Y HA 0.541 5.091 4.550 0.001 0.000 0.328 228 Y C 0.772 176.734 175.900 0.102 0.000 1.162 228 Y CA -1.103 57.065 58.100 0.114 0.000 1.174 228 Y CB 0.804 39.313 38.460 0.081 0.000 1.228 228 Y HN -0.088 nan 8.280 nan 0.000 0.473 229 I N 4.023 124.707 120.570 0.190 0.000 2.474 229 I HA 0.263 4.434 4.170 0.001 0.000 0.287 229 I C -0.546 175.666 176.117 0.158 0.000 1.048 229 I CA -0.504 60.884 61.300 0.147 0.000 1.383 229 I CB 0.420 38.485 38.000 0.108 0.000 1.412 229 I HN 0.258 nan 8.210 nan 0.000 0.531 230 V N 3.741 123.728 119.914 0.121 0.000 2.656 230 V HA 0.443 4.563 4.120 0.001 0.000 0.307 230 V C -2.349 173.793 176.094 0.080 0.000 1.051 230 V CA -1.789 60.572 62.300 0.100 0.000 0.893 230 V CB 1.539 33.413 31.823 0.085 0.000 0.999 230 V HN 0.459 nan 8.190 nan 0.000 0.426 231 P HA 0.063 nan 4.420 nan 0.000 0.216 231 P C 1.038 178.397 177.300 0.098 0.000 1.153 231 P CA 2.427 65.571 63.100 0.074 0.000 0.858 231 P CB -0.222 31.516 31.700 0.063 0.000 0.789 232 G N -0.167 108.700 108.800 0.111 0.000 2.752 232 G HA2 -0.213 3.748 3.960 0.001 0.000 0.234 232 G HA3 -0.213 3.748 3.960 0.001 0.000 0.234 232 G C 0.262 175.257 174.900 0.159 0.000 1.367 232 G CA 0.105 45.292 45.100 0.146 0.000 0.879 232 G HN 0.454 nan 8.290 nan 0.000 0.563 233 I N -2.479 118.216 120.570 0.208 0.000 4.442 233 I HA 0.654 4.824 4.170 0.001 0.000 0.331 233 I C 1.197 177.439 176.117 0.209 0.000 1.364 233 I CA 0.989 62.422 61.300 0.222 0.000 1.207 233 I CB 0.670 38.856 38.000 0.310 0.000 1.298 233 I HN 2.593 nan 8.210 nan 0.000 0.463 234 G N 1.551 110.496 108.800 0.241 0.000 2.484 234 G HA2 -0.229 3.731 3.960 0.001 0.000 0.225 234 G HA3 -0.229 3.731 3.960 0.001 0.000 0.225 234 G C -1.032 174.105 174.900 0.396 0.000 1.250 234 G CA 0.101 45.351 45.100 0.249 0.000 0.926 234 G HN 0.455 nan 8.290 nan 0.000 0.581 235 D N 0.511 121.114 120.400 0.338 0.000 2.468 235 D HA 0.443 5.083 4.640 0.001 0.000 0.218 235 D C 1.280 177.734 176.300 0.256 0.000 1.155 235 D CA -0.474 53.742 54.000 0.359 0.000 0.924 235 D CB 0.063 41.054 40.800 0.318 0.000 1.029 235 D HN 0.303 nan 8.370 nan 0.000 0.515 236 F N 3.420 123.484 119.950 0.191 0.000 2.115 236 F HA -0.160 4.368 4.527 0.000 0.000 0.300 236 F C 2.089 178.050 175.800 0.267 0.000 1.092 236 F CA 2.218 60.364 58.000 0.245 0.000 1.245 236 F CB -0.304 38.840 39.000 0.240 0.000 0.995 236 F HN 0.448 nan 8.300 nan 0.000 0.481 237 G N 0.158 109.247 108.800 0.482 0.000 2.586 237 G HA2 -0.395 3.565 3.960 0.001 0.000 0.218 237 G HA3 -0.395 3.565 3.960 0.001 0.000 0.218 237 G C 1.095 176.243 174.900 0.414 0.000 1.216 237 G CA 1.308 46.662 45.100 0.423 0.000 0.786 237 G HN 0.499 nan 8.290 nan 0.000 0.583 238 D N -0.217 120.318 120.400 0.225 0.000 2.317 238 D HA 0.019 4.659 4.640 0.001 0.000 0.211 238 D C 2.317 178.661 176.300 0.073 0.000 0.966 238 D CA 0.282 54.389 54.000 0.179 0.000 0.876 238 D CB -0.306 40.548 40.800 0.089 0.000 0.927 238 D HN 0.331 nan 8.370 nan 0.000 0.519 239 R N -0.674 119.776 120.500 -0.083 0.000 2.073 239 R HA -0.092 4.248 4.340 0.001 0.000 0.229 239 R C 1.952 177.946 176.300 -0.510 0.000 1.120 239 R CA 0.901 56.719 56.100 -0.469 0.000 0.967 239 R CB -0.552 29.238 30.300 -0.851 0.000 0.862 239 R HN 0.275 nan 8.270 nan 0.000 0.436 240 Y N 0.510 120.644 120.300 -0.276 0.000 2.242 240 Y HA -0.127 4.424 4.550 0.000 0.000 0.291 240 Y C 0.609 176.396 175.900 -0.188 0.000 1.137 240 Y CA 1.180 59.256 58.100 -0.040 0.000 1.181 240 Y CB 0.090 38.596 38.460 0.077 0.000 0.989 240 Y HN -0.196 nan 8.280 nan 0.000 0.527 241 F N -0.899 119.155 119.950 0.172 0.000 2.390 241 F HA 0.471 4.998 4.527 0.000 0.000 0.314 241 F C 1.345 177.147 175.800 0.003 0.000 1.012 241 F CA -0.496 57.567 58.000 0.105 0.000 1.122 241 F CB -0.434 38.654 39.000 0.147 0.000 1.829 241 F HN -0.228 nan 8.300 nan 0.000 0.557 242 G N 0.635 109.572 108.800 0.227 0.000 2.977 242 G HA2 0.416 4.376 3.960 0.001 0.000 0.306 242 G HA3 0.416 4.376 3.960 0.001 0.000 0.306 242 G C -0.204 174.738 174.900 0.070 0.000 0.885 242 G CA -0.192 44.964 45.100 0.093 0.000 1.649 242 G HN 0.561 nan 8.290 nan 0.000 0.514 243 T N 0.000 114.576 114.554 0.037 0.000 3.816 243 T HA 0.000 4.350 4.350 0.001 0.000 0.228 243 T CA 0.000 62.110 62.100 0.017 0.000 1.349 243 T CB 0.000 68.860 68.868 -0.014 0.000 0.612 243 T HN 0.000 nan 8.240 nan 0.000 0.658