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 2g7l_1_A DATA FIRST_RESID 16 DATA SEQUENCE KPALSRRWIV DTAVALXRAE GLEKVTXRRL AQELDTGPAS LYVYVANTAE DATA SEQUENCE LHAAVLDALL GEVDLTGAXX XEDWREQLRA VLTSYTLVLF AHPQLARSAL DATA SEQUENCE VARPSGENYL RLVERVLELL ARSGAPGAQV AWGVDKLLQD ATATAAEQAT DATA SEQUENCE XXXXXXXXXX XSATVRALRD ADEATHPAIA SHXPLLVAGS AHDRLRWSFD DATA SEQUENCE VLVNGITRTP VPGPA 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.637 176.600 0.062 0.000 0.988 16 K CA 0.000 56.324 56.287 0.062 0.000 0.838 16 K CB 0.000 32.523 32.500 0.039 0.000 1.064 17 P HA 0.156 nan 4.420 nan 0.000 0.269 17 P C -0.506 176.863 177.300 0.115 0.000 1.209 17 P CA -0.255 62.839 63.100 -0.010 0.000 0.776 17 P CB 0.667 32.238 31.700 -0.216 0.000 0.876 18 A N 2.367 125.221 122.820 0.056 0.000 2.440 18 A HA 0.281 4.602 4.320 0.002 0.000 0.251 18 A C -0.197 177.546 177.584 0.264 0.000 1.089 18 A CA -0.379 51.736 52.037 0.130 0.000 0.779 18 A CB -0.149 18.892 19.000 0.068 0.000 1.022 18 A HN 0.566 nan 8.150 nan 0.000 0.492 19 L N 2.812 124.191 121.223 0.260 0.000 2.331 19 L HA 0.491 4.832 4.340 0.002 0.000 0.278 19 L C 0.660 177.513 176.870 -0.029 0.000 1.106 19 L CA 0.821 55.787 54.840 0.210 0.000 0.824 19 L CB 0.814 42.935 42.059 0.104 0.000 1.142 19 L HN 0.874 nan 8.230 nan 0.000 0.443 20 S N 4.029 119.656 115.700 -0.122 0.000 2.632 20 S HA 0.544 5.015 4.470 0.002 0.000 0.289 20 S C 0.835 175.086 174.600 -0.581 0.000 1.115 20 S CA -0.777 57.189 58.200 -0.390 0.000 0.889 20 S CB 1.592 64.747 63.200 -0.075 0.000 1.116 20 S HN 0.645 nan 8.310 nan 0.000 0.486 21 R N 0.649 120.832 120.500 -0.528 0.000 2.083 21 R HA -0.079 4.262 4.340 0.002 0.000 0.237 21 R C 2.491 178.744 176.300 -0.079 0.000 1.137 21 R CA 1.587 57.554 56.100 -0.221 0.000 0.951 21 R CB -0.356 29.959 30.300 0.025 0.000 0.851 21 R HN 0.789 nan 8.270 nan 0.000 0.434 22 R N -0.378 120.109 120.500 -0.021 0.000 2.083 22 R HA -0.218 4.123 4.340 0.002 0.000 0.237 22 R C 2.040 178.399 176.300 0.099 0.000 1.137 22 R CA 1.988 58.109 56.100 0.036 0.000 0.951 22 R CB -0.597 29.726 30.300 0.038 0.000 0.851 22 R HN 0.414 nan 8.270 nan 0.000 0.434 23 W N 1.505 122.735 121.300 -0.117 0.000 2.379 23 W HA -0.101 4.560 4.660 0.002 0.000 0.307 23 W C 1.792 178.256 176.519 -0.091 0.000 1.200 23 W CA 1.061 58.348 57.345 -0.097 0.000 1.297 23 W CB -0.703 28.692 29.460 -0.109 0.000 1.140 23 W HN 0.077 nan 8.180 nan 0.000 0.507 24 I N 0.310 120.801 120.570 -0.132 0.000 2.163 24 I HA -0.330 3.841 4.170 0.002 0.000 0.243 24 I C 2.530 178.576 176.117 -0.119 0.000 1.085 24 I CA 1.947 63.100 61.300 -0.245 0.000 1.347 24 I CB -1.138 36.732 38.000 -0.216 0.000 1.044 24 I HN -0.037 nan 8.210 nan 0.000 0.408 25 V N 0.063 119.951 119.914 -0.043 0.000 2.591 25 V HA -0.199 3.922 4.120 0.002 0.000 0.249 25 V C 1.879 177.977 176.094 0.006 0.000 1.053 25 V CA 1.983 64.277 62.300 -0.011 0.000 1.068 25 V CB -0.437 31.390 31.823 0.008 0.000 0.689 25 V HN 0.301 nan 8.190 nan 0.000 0.462 26 D N 0.586 121.011 120.400 0.041 0.000 2.144 26 D HA -0.115 4.526 4.640 0.002 0.000 0.199 26 D C 2.283 178.615 176.300 0.053 0.000 0.984 26 D CA 2.009 56.047 54.000 0.065 0.000 0.834 26 D CB -0.495 40.375 40.800 0.116 0.000 0.955 26 D HN 0.535 nan 8.370 nan 0.000 0.465 27 T N 0.616 115.187 114.554 0.029 0.000 2.737 27 T HA -0.098 4.253 4.350 0.002 0.000 0.265 27 T C 2.063 176.744 174.700 -0.031 0.000 1.038 27 T CA 1.484 63.574 62.100 -0.017 0.000 1.144 27 T CB -0.370 68.410 68.868 -0.146 0.000 0.866 27 T HN 0.188 nan 8.240 nan 0.000 0.434 28 A N 1.119 123.914 122.820 -0.042 0.000 1.917 28 A HA -0.114 4.207 4.320 0.002 0.000 0.219 28 A C 2.597 180.172 177.584 -0.014 0.000 1.182 28 A CA 1.693 53.715 52.037 -0.025 0.000 0.633 28 A CB -1.177 17.814 19.000 -0.014 0.000 0.819 28 A HN 0.357 nan 8.150 nan 0.000 0.448 29 V N -0.356 119.552 119.914 -0.010 0.000 2.295 29 V HA -0.238 3.883 4.120 0.002 0.000 0.246 29 V C 3.071 179.162 176.094 -0.004 0.000 1.049 29 V CA 2.016 64.307 62.300 -0.014 0.000 1.024 29 V CB -1.269 30.550 31.823 -0.006 0.000 0.648 29 V HN 0.642 nan 8.190 nan 0.000 0.447 30 A N -0.427 122.398 122.820 0.008 0.000 1.877 30 A HA -0.092 4.229 4.320 0.002 0.000 0.216 30 A C 1.425 179.014 177.584 0.008 0.000 1.186 30 A CA 1.178 53.223 52.037 0.014 0.000 0.620 30 A CB -0.485 18.532 19.000 0.028 0.000 0.822 30 A HN 0.383 nan 8.150 nan 0.000 0.443 34 A N 1.221 124.050 122.820 0.015 0.000 1.984 34 A HA 0.091 4.412 4.320 0.002 0.000 0.214 34 A C 1.337 178.926 177.584 0.010 0.000 1.173 34 A CA 1.000 53.044 52.037 0.012 0.000 0.673 34 A CB 0.172 19.179 19.000 0.011 0.000 0.830 34 A HN 0.248 nan 8.150 nan 0.000 0.453 35 E N -2.711 117.494 120.200 0.009 0.000 2.639 35 E HA 0.310 4.661 4.350 0.002 0.000 0.225 35 E C 0.972 177.575 176.600 0.006 0.000 0.921 35 E CA 0.439 56.842 56.400 0.006 0.000 1.184 35 E CB 1.126 30.828 29.700 0.004 0.000 1.160 35 E HN 0.578 nan 8.360 nan 0.000 0.547 36 G N 1.132 109.938 108.800 0.009 0.000 2.981 36 G HA2 -0.239 3.722 3.960 0.002 0.000 0.198 36 G HA3 -0.239 3.722 3.960 0.002 0.000 0.198 36 G C 0.530 175.432 174.900 0.005 0.000 1.806 36 G CA 0.083 45.188 45.100 0.009 0.000 1.374 36 G HN 0.212 nan 8.290 nan 0.000 0.555 37 L N -1.185 120.033 121.223 -0.007 0.000 1.472 37 L HA -0.022 4.319 4.340 0.002 0.000 0.502 37 L C 1.883 178.744 176.870 -0.015 0.000 0.761 37 L CA 2.364 57.182 54.840 -0.036 0.000 2.594 37 L CB -1.563 40.447 42.059 -0.081 0.000 1.065 37 L HN 0.610 nan 8.230 nan 0.000 0.597 38 E N 0.774 120.974 120.200 -0.000 0.000 2.160 38 E HA -0.206 4.145 4.350 0.002 0.000 0.195 38 E C 1.070 177.688 176.600 0.031 0.000 0.991 38 E CA 1.565 57.978 56.400 0.022 0.000 0.810 38 E CB -0.373 29.334 29.700 0.012 0.000 0.742 38 E HN 0.564 nan 8.360 nan 0.000 0.466 39 K N 1.046 121.458 120.400 0.019 0.000 2.296 39 K HA 0.081 4.402 4.320 0.002 0.000 0.200 39 K C 0.902 177.514 176.600 0.020 0.000 1.048 39 K CA 0.222 56.518 56.287 0.016 0.000 0.966 39 K CB -0.063 32.441 32.500 0.007 0.000 0.754 39 K HN 0.049 nan 8.250 nan 0.000 0.466 40 V N 4.050 123.986 119.914 0.036 0.000 2.302 40 V HA 0.007 4.128 4.120 0.002 0.000 0.244 40 V C 0.713 176.850 176.094 0.072 0.000 1.160 40 V CA -0.017 62.311 62.300 0.047 0.000 1.127 40 V CB -0.919 30.939 31.823 0.057 0.000 1.253 40 V HN 0.313 nan 8.190 nan 0.000 0.496 44 R N 1.540 122.013 120.500 -0.045 0.000 2.159 44 R HA 0.021 4.362 4.340 0.002 0.000 0.237 44 R C 1.856 178.116 176.300 -0.066 0.000 1.131 44 R CA 1.470 57.544 56.100 -0.043 0.000 0.982 44 R CB -0.553 29.732 30.300 -0.025 0.000 0.868 44 R HN 0.307 nan 8.270 nan 0.000 0.453 45 L N -0.572 120.597 121.223 -0.089 0.000 2.127 45 L HA 0.276 4.617 4.340 0.002 0.000 0.203 45 L C 2.069 178.840 176.870 -0.164 0.000 1.080 45 L CA 1.704 56.468 54.840 -0.127 0.000 0.768 45 L CB -0.801 41.178 42.059 -0.134 0.000 0.924 45 L HN 0.220 nan 8.230 nan 0.000 0.444 46 A N -1.091 121.635 122.820 -0.158 0.000 1.908 46 A HA -0.294 4.027 4.320 0.002 0.000 0.218 46 A C 2.277 179.789 177.584 -0.120 0.000 1.181 46 A CA 2.003 53.947 52.037 -0.155 0.000 0.627 46 A CB -0.681 18.233 19.000 -0.143 0.000 0.818 46 A HN 0.579 nan 8.150 nan 0.000 0.445 47 Q N -0.759 118.986 119.800 -0.091 0.000 2.084 47 Q HA -0.245 4.096 4.340 0.002 0.000 0.202 47 Q C 1.994 177.953 176.000 -0.070 0.000 0.978 47 Q CA 2.004 57.768 55.803 -0.065 0.000 0.844 47 Q CB -0.158 28.552 28.738 -0.046 0.000 0.898 47 Q HN 0.657 nan 8.270 nan 0.000 0.426 48 E N 0.253 120.401 120.200 -0.087 0.000 2.204 48 E HA -0.090 4.261 4.350 0.002 0.000 0.194 48 E C 1.404 177.933 176.600 -0.117 0.000 0.989 48 E CA 0.798 57.148 56.400 -0.083 0.000 0.824 48 E CB -0.005 29.643 29.700 -0.087 0.000 0.756 48 E HN 0.407 nan 8.360 nan 0.000 0.477 49 L N 0.440 121.545 121.223 -0.197 0.000 2.700 49 L HA 0.131 4.472 4.340 0.002 0.000 0.234 49 L C -0.313 176.467 176.870 -0.150 0.000 1.156 49 L CA -0.106 54.556 54.840 -0.297 0.000 0.946 49 L CB 0.047 41.764 42.059 -0.571 0.000 1.216 49 L HN -0.038 nan 8.230 nan 0.000 0.493 50 D N 0.737 121.091 120.400 -0.077 0.000 2.689 50 D HA -0.186 4.455 4.640 0.002 0.000 0.237 50 D C 0.390 176.668 176.300 -0.036 0.000 1.148 50 D CA 1.252 55.233 54.000 -0.030 0.000 0.656 50 D CB -0.978 39.831 40.800 0.015 0.000 1.050 50 D HN 0.391 nan 8.370 nan 0.000 0.426 51 T N -2.394 112.119 114.554 -0.067 0.000 2.681 51 T HA 0.662 5.013 4.350 0.002 0.000 0.296 51 T C -0.212 174.449 174.700 -0.065 0.000 1.157 51 T CA 0.021 62.086 62.100 -0.057 0.000 1.025 51 T CB 1.916 70.742 68.868 -0.071 0.000 1.441 51 T HN 0.141 nan 8.240 nan 0.000 0.504 52 G N 1.055 109.822 108.800 -0.055 0.000 2.434 52 G HA2 0.561 4.522 3.960 0.002 0.000 0.330 52 G HA3 0.561 4.522 3.960 0.002 0.000 0.330 52 G C -1.883 172.954 174.900 -0.105 0.000 1.155 52 G CA -1.489 43.575 45.100 -0.060 0.000 0.917 52 G HN 0.515 nan 8.290 nan 0.000 0.493 53 P HA -0.183 nan 4.420 nan 0.000 0.217 53 P C 2.124 179.226 177.300 -0.330 0.000 1.151 53 P CA 2.063 64.982 63.100 -0.302 0.000 0.849 53 P CB 0.222 31.816 31.700 -0.176 0.000 0.787 54 A N -0.629 122.177 122.820 -0.024 0.000 1.940 54 A HA -0.210 4.111 4.320 0.002 0.000 0.219 54 A C 2.314 179.921 177.584 0.038 0.000 1.176 54 A CA 2.275 54.381 52.037 0.114 0.000 0.631 54 A CB -1.505 17.549 19.000 0.089 0.000 0.814 54 A HN 0.189 nan 8.150 nan 0.000 0.446 55 S N -0.004 115.685 115.700 -0.018 0.000 2.383 55 S HA -0.053 4.418 4.470 0.002 0.000 0.227 55 S C 1.722 176.344 174.600 0.036 0.000 1.026 55 S CA 1.406 59.613 58.200 0.011 0.000 0.981 55 S CB -0.411 62.799 63.200 0.017 0.000 0.818 55 S HN 0.545 nan 8.310 nan 0.000 0.472 56 L N -0.409 120.770 121.223 -0.073 0.000 2.217 56 L HA -0.005 4.336 4.340 0.002 0.000 0.211 56 L C 1.910 178.769 176.870 -0.018 0.000 1.107 56 L CA 1.074 55.886 54.840 -0.048 0.000 0.783 56 L CB -0.593 41.318 42.059 -0.247 0.000 0.919 56 L HN 0.348 nan 8.230 nan 0.000 0.442 57 Y N -0.683 119.619 120.300 0.004 0.000 2.509 57 Y HA -0.157 4.394 4.550 0.002 0.000 0.293 57 Y C 2.508 178.359 175.900 -0.082 0.000 1.133 57 Y CA 0.560 58.641 58.100 -0.031 0.000 1.283 57 Y CB 0.109 38.546 38.460 -0.038 0.000 1.001 57 Y HN 0.067 nan 8.280 nan 0.000 0.555 58 V N -1.193 118.699 119.914 -0.038 0.000 2.667 58 V HA -0.257 3.864 4.120 0.002 0.000 0.252 58 V C 1.313 177.198 176.094 -0.349 0.000 1.065 58 V CA 1.623 63.772 62.300 -0.251 0.000 1.083 58 V CB -0.494 31.080 31.823 -0.416 0.000 0.692 58 V HN 0.388 nan 8.190 nan 0.000 0.468 59 Y N 0.513 120.834 120.300 0.035 0.000 2.266 59 Y HA 0.390 4.941 4.550 0.002 0.000 0.294 59 Y C 1.265 177.182 175.900 0.028 0.000 1.127 59 Y CA 1.383 59.497 58.100 0.023 0.000 1.140 59 Y CB 0.330 38.793 38.460 0.005 0.000 1.071 59 Y HN 0.147 nan 8.280 nan 0.000 0.525 60 V N 0.329 120.352 119.914 0.182 0.000 2.407 60 V HA 0.694 4.815 4.120 0.002 0.000 0.291 60 V C 0.262 176.459 176.094 0.172 0.000 1.018 60 V CA -0.377 61.998 62.300 0.125 0.000 0.842 60 V CB 1.190 33.062 31.823 0.082 0.000 0.996 60 V HN 0.247 nan 8.190 nan 0.000 0.426 61 A N 5.508 128.401 122.820 0.122 0.000 2.119 61 A HA 0.291 4.612 4.320 0.002 0.000 0.216 61 A C 0.725 178.369 177.584 0.100 0.000 1.152 61 A CA 1.338 53.442 52.037 0.111 0.000 0.708 61 A CB -0.680 18.327 19.000 0.011 0.000 0.805 61 A HN 1.347 nan 8.150 nan 0.000 0.460 62 N N -5.192 113.575 118.700 0.111 0.000 3.261 62 N HA 0.134 4.875 4.740 0.002 0.000 0.248 62 N C 0.229 175.744 175.510 0.009 0.000 1.498 62 N CA 0.075 53.169 53.050 0.072 0.000 0.884 62 N CB -0.303 38.166 38.487 -0.029 0.000 1.428 62 N HN -0.204 nan 8.380 nan 0.000 0.517 63 T N -0.456 114.063 114.554 -0.058 0.000 2.665 63 T HA -0.183 4.168 4.350 0.002 0.000 0.268 63 T C 1.759 176.234 174.700 -0.374 0.000 1.035 63 T CA 2.437 64.399 62.100 -0.231 0.000 1.151 63 T CB -0.813 67.907 68.868 -0.245 0.000 0.862 63 T HN 0.703 nan 8.240 nan 0.000 0.438 64 A N 1.603 124.285 122.820 -0.230 0.000 1.930 64 A HA -0.106 4.215 4.320 0.002 0.000 0.217 64 A C 2.353 179.894 177.584 -0.070 0.000 1.175 64 A CA 1.191 53.137 52.037 -0.152 0.000 0.627 64 A CB -0.393 18.563 19.000 -0.074 0.000 0.815 64 A HN 0.329 nan 8.150 nan 0.000 0.443 65 E N -0.439 119.731 120.200 -0.049 0.000 2.110 65 E HA -0.184 4.167 4.350 0.002 0.000 0.193 65 E C 1.947 178.548 176.600 0.002 0.000 0.988 65 E CA 1.250 57.642 56.400 -0.014 0.000 0.804 65 E CB -0.440 29.264 29.700 0.007 0.000 0.745 65 E HN 0.567 nan 8.360 nan 0.000 0.458 66 L N 0.369 121.583 121.223 -0.015 0.000 2.044 66 L HA -0.110 4.231 4.340 0.002 0.000 0.205 66 L C 2.100 179.027 176.870 0.094 0.000 1.075 66 L CA 1.834 56.684 54.840 0.017 0.000 0.747 66 L CB -0.531 41.522 42.059 -0.009 0.000 0.903 66 L HN 0.153 nan 8.230 nan 0.000 0.435 67 H N -0.875 118.188 119.070 -0.012 0.000 2.387 67 H HA -0.089 4.468 4.556 0.002 0.000 0.299 67 H C 2.165 177.473 175.328 -0.033 0.000 1.090 67 H CA 0.693 56.728 56.048 -0.023 0.000 1.332 67 H CB -0.006 29.746 29.762 -0.017 0.000 1.386 67 H HN 0.558 nan 8.280 nan 0.000 0.516 68 A N 1.438 124.309 122.820 0.086 0.000 1.883 68 A HA -0.186 4.135 4.320 0.002 0.000 0.217 68 A C 2.614 180.199 177.584 0.002 0.000 1.186 68 A CA 1.518 53.559 52.037 0.007 0.000 0.624 68 A CB -1.034 17.946 19.000 -0.034 0.000 0.822 68 A HN 0.470 nan 8.150 nan 0.000 0.444 69 A N -0.621 122.210 122.820 0.018 0.000 1.917 69 A HA -0.074 4.248 4.320 0.002 0.000 0.219 69 A C 2.242 179.836 177.584 0.018 0.000 1.182 69 A CA 2.037 54.088 52.037 0.023 0.000 0.633 69 A CB -1.032 17.986 19.000 0.029 0.000 0.819 69 A HN 0.463 nan 8.150 nan 0.000 0.448 70 V N -0.445 119.479 119.914 0.017 0.000 2.427 70 V HA -0.206 3.915 4.120 0.002 0.000 0.248 70 V C 2.467 178.535 176.094 -0.044 0.000 1.051 70 V CA 1.836 64.125 62.300 -0.017 0.000 1.048 70 V CB -0.747 31.058 31.823 -0.030 0.000 0.666 70 V HN 0.587 nan 8.190 nan 0.000 0.456 71 L N 0.406 121.611 121.223 -0.029 0.000 2.046 71 L HA -0.166 4.175 4.340 0.002 0.000 0.208 71 L C 2.237 179.120 176.870 0.022 0.000 1.077 71 L CA 2.175 56.999 54.840 -0.027 0.000 0.747 71 L CB -0.973 41.081 42.059 -0.007 0.000 0.896 71 L HN 0.371 nan 8.230 nan 0.000 0.432 72 D N -0.414 120.007 120.400 0.035 0.000 2.116 72 D HA -0.265 4.376 4.640 0.002 0.000 0.193 72 D C 2.012 178.354 176.300 0.070 0.000 0.998 72 D CA 1.623 55.670 54.000 0.079 0.000 0.836 72 D CB 0.193 41.035 40.800 0.071 0.000 0.951 72 D HN 0.473 nan 8.370 nan 0.000 0.449 73 A N 0.923 123.765 122.820 0.036 0.000 1.903 73 A HA -0.197 4.124 4.320 0.002 0.000 0.219 73 A C 2.579 180.178 177.584 0.024 0.000 1.191 73 A CA 1.541 53.593 52.037 0.027 0.000 0.638 73 A CB -1.031 17.973 19.000 0.006 0.000 0.823 73 A HN 0.388 nan 8.150 nan 0.000 0.451 74 L N -1.038 120.185 121.223 0.000 0.000 2.362 74 L HA -0.084 4.257 4.340 0.002 0.000 0.219 74 L C 1.665 178.564 176.870 0.048 0.000 1.134 74 L CA 0.121 54.958 54.840 -0.006 0.000 0.807 74 L CB -0.264 41.741 42.059 -0.090 0.000 0.927 74 L HN 0.246 nan 8.230 nan 0.000 0.447 75 L N -0.403 120.870 121.223 0.084 0.000 2.599 75 L HA 0.097 4.438 4.340 0.002 0.000 0.230 75 L C 2.299 179.232 176.870 0.106 0.000 1.141 75 L CA 0.875 55.795 54.840 0.133 0.000 0.877 75 L CB -1.232 40.957 42.059 0.216 0.000 1.009 75 L HN 0.106 nan 8.230 nan 0.000 0.447 76 G N -0.325 108.521 108.800 0.076 0.000 2.534 76 G HA2 -0.207 3.754 3.960 0.002 0.000 0.217 76 G HA3 -0.207 3.754 3.960 0.002 0.000 0.217 76 G C 1.410 176.342 174.900 0.053 0.000 1.128 76 G CA 0.673 45.809 45.100 0.060 0.000 0.784 76 G HN 0.612 nan 8.290 nan 0.000 0.542 77 E N 0.488 120.722 120.200 0.056 0.000 2.072 77 E HA -0.033 4.318 4.350 0.002 0.000 0.190 77 E C 1.492 178.123 176.600 0.052 0.000 0.982 77 E CA 0.350 56.779 56.400 0.049 0.000 0.803 77 E CB -0.710 29.020 29.700 0.049 0.000 0.755 77 E HN 0.218 nan 8.360 nan 0.000 0.453 78 V N 3.550 123.506 119.914 0.069 0.000 2.752 78 V HA -0.071 4.050 4.120 0.002 0.000 0.306 78 V C -0.996 175.129 176.094 0.052 0.000 1.099 78 V CA 0.028 62.371 62.300 0.071 0.000 1.240 78 V CB 0.343 32.234 31.823 0.114 0.000 0.887 78 V HN 0.205 nan 8.190 nan 0.000 0.499 79 D N 6.907 127.331 120.400 0.041 0.000 2.374 79 D HA 0.223 4.864 4.640 0.002 0.000 0.240 79 D C 0.457 176.772 176.300 0.026 0.000 1.229 79 D CA 0.070 54.087 54.000 0.028 0.000 0.895 79 D CB 0.739 41.551 40.800 0.019 0.000 1.046 79 D HN 0.578 nan 8.370 nan 0.000 0.498 80 L N 1.529 122.766 121.223 0.024 0.000 2.728 80 L HA 0.081 4.423 4.340 0.002 0.000 0.235 80 L C 1.371 178.251 176.870 0.017 0.000 1.197 80 L CA 0.072 54.924 54.840 0.019 0.000 0.992 80 L CB -0.350 41.717 42.059 0.015 0.000 1.263 80 L HN 0.400 nan 8.230 nan 0.000 0.484 81 T N -3.771 110.794 114.554 0.017 0.000 3.114 81 T HA 0.517 4.868 4.350 0.002 0.000 0.240 81 T C 0.875 175.584 174.700 0.015 0.000 0.983 81 T CA 0.419 62.529 62.100 0.015 0.000 1.151 81 T CB 1.087 69.963 68.868 0.013 0.000 0.974 81 T HN 0.297 nan 8.240 nan 0.000 0.442 82 G N 0.359 109.166 108.800 0.012 0.000 2.361 82 G HA2 0.548 4.509 3.960 0.002 0.000 0.305 82 G HA3 0.548 4.509 3.960 0.002 0.000 0.305 82 G C -1.229 173.672 174.900 0.001 0.000 1.367 82 G CA -0.394 44.710 45.100 0.006 0.000 0.951 82 G HN 0.786 nan 8.290 nan 0.000 0.615 88 D N 2.431 122.839 120.400 0.013 0.000 2.653 88 D HA 0.207 4.848 4.640 0.002 0.000 0.258 88 D C 0.234 176.513 176.300 -0.035 0.000 1.252 88 D CA -0.375 53.643 54.000 0.030 0.000 0.777 88 D CB 0.544 41.375 40.800 0.051 0.000 1.339 88 D HN 0.518 nan 8.370 nan 0.000 0.422 89 W N 1.449 122.764 121.300 0.025 0.000 2.418 89 W HA 0.004 4.665 4.660 0.002 0.000 0.292 89 W C 1.397 177.953 176.519 0.061 0.000 1.213 89 W CA 0.465 57.829 57.345 0.032 0.000 1.283 89 W CB -0.369 29.105 29.460 0.024 0.000 1.119 89 W HN 0.370 nan 8.180 nan 0.000 0.542 90 R N 1.449 121.428 120.500 -0.868 0.000 2.073 90 R HA -0.164 4.177 4.340 0.002 0.000 0.229 90 R C 2.477 178.665 176.300 -0.187 0.000 1.120 90 R CA 1.931 57.573 56.100 -0.764 0.000 0.967 90 R CB -0.593 28.920 30.300 -1.312 0.000 0.862 90 R HN 0.223 nan 8.270 nan 0.000 0.436 91 E N 0.224 120.281 120.200 -0.239 0.000 2.106 91 E HA -0.239 4.112 4.350 0.002 0.000 0.192 91 E C 1.817 178.352 176.600 -0.108 0.000 0.984 91 E CA 1.258 57.563 56.400 -0.158 0.000 0.806 91 E CB 0.098 29.713 29.700 -0.141 0.000 0.750 91 E HN 0.491 nan 8.360 nan 0.000 0.458 92 Q N 0.480 120.254 119.800 -0.045 0.000 2.083 92 Q HA -0.073 4.268 4.340 0.002 0.000 0.198 92 Q C 2.477 178.496 176.000 0.031 0.000 0.969 92 Q CA 0.811 56.614 55.803 0.000 0.000 0.838 92 Q CB -0.045 28.719 28.738 0.044 0.000 0.900 92 Q HN 0.347 nan 8.270 nan 0.000 0.436 93 L N 0.813 122.107 121.223 0.118 0.000 1.997 93 L HA -0.319 4.022 4.340 0.002 0.000 0.216 93 L C 2.697 179.601 176.870 0.056 0.000 1.074 93 L CA 1.754 56.712 54.840 0.197 0.000 0.763 93 L CB -0.363 41.958 42.059 0.436 0.000 0.890 93 L HN 0.283 nan 8.230 nan 0.000 0.434 94 R N -0.526 119.848 120.500 -0.211 0.000 2.091 94 R HA -0.205 4.136 4.340 0.002 0.000 0.238 94 R C 2.196 178.297 176.300 -0.332 0.000 1.136 94 R CA 1.552 57.205 56.100 -0.746 0.000 0.959 94 R CB -0.242 29.422 30.300 -1.060 0.000 0.856 94 R HN 0.486 nan 8.270 nan 0.000 0.437 95 A N 0.566 123.277 122.820 -0.183 0.000 1.877 95 A HA -0.157 4.164 4.320 0.002 0.000 0.216 95 A C 2.259 179.817 177.584 -0.042 0.000 1.186 95 A CA 1.770 53.748 52.037 -0.098 0.000 0.620 95 A CB -0.972 17.991 19.000 -0.063 0.000 0.822 95 A HN 0.369 nan 8.150 nan 0.000 0.443 96 V N -0.509 119.399 119.914 -0.010 0.000 2.407 96 V HA -0.187 3.934 4.120 0.002 0.000 0.248 96 V C 2.185 178.315 176.094 0.060 0.000 1.055 96 V CA 2.260 64.576 62.300 0.027 0.000 1.049 96 V CB -0.560 31.280 31.823 0.029 0.000 0.662 96 V HN 0.486 nan 8.190 nan 0.000 0.455 97 L N 0.328 121.580 121.223 0.048 0.000 2.141 97 L HA -0.094 4.247 4.340 0.002 0.000 0.209 97 L C 2.740 179.677 176.870 0.113 0.000 1.094 97 L CA 1.999 56.906 54.840 0.112 0.000 0.763 97 L CB -0.839 41.310 42.059 0.149 0.000 0.908 97 L HN 0.375 nan 8.230 nan 0.000 0.437 98 T N -0.817 113.738 114.554 0.002 0.000 2.708 98 T HA -0.165 4.186 4.350 0.002 0.000 0.266 98 T C 2.109 176.802 174.700 -0.011 0.000 1.037 98 T CA 1.702 63.780 62.100 -0.037 0.000 1.146 98 T CB -0.202 68.613 68.868 -0.088 0.000 0.865 98 T HN 0.528 nan 8.240 nan 0.000 0.435 99 S N 0.966 116.682 115.700 0.026 0.000 2.387 99 S HA -0.128 4.343 4.470 0.002 0.000 0.226 99 S C 1.891 176.552 174.600 0.101 0.000 1.026 99 S CA 0.781 59.005 58.200 0.040 0.000 0.972 99 S CB -0.969 62.254 63.200 0.038 0.000 0.814 99 S HN 0.566 nan 8.310 nan 0.000 0.477 100 Y N 3.215 123.530 120.300 0.025 0.000 2.081 100 Y HA -0.218 4.333 4.550 0.002 0.000 0.280 100 Y C 2.526 178.471 175.900 0.076 0.000 1.163 100 Y CA 2.187 60.326 58.100 0.064 0.000 1.135 100 Y CB -1.201 37.305 38.460 0.078 0.000 0.970 100 Y HN 0.276 nan 8.280 nan 0.000 0.498 101 T N 1.304 115.888 114.554 0.051 0.000 2.720 101 T HA -0.207 4.144 4.350 0.002 0.000 0.268 101 T C 2.017 176.642 174.700 -0.126 0.000 1.037 101 T CA 1.833 63.896 62.100 -0.060 0.000 1.144 101 T CB -0.579 68.255 68.868 -0.056 0.000 0.864 101 T HN 0.334 nan 8.240 nan 0.000 0.444 102 L N 0.919 122.052 121.223 -0.149 0.000 2.131 102 L HA -0.056 4.285 4.340 0.002 0.000 0.210 102 L C 2.731 179.603 176.870 0.004 0.000 1.092 102 L CA 0.778 55.547 54.840 -0.119 0.000 0.759 102 L CB -0.615 41.386 42.059 -0.097 0.000 0.903 102 L HN 0.196 nan 8.230 nan 0.000 0.435 103 V N -0.595 119.321 119.914 0.004 0.000 2.427 103 V HA -0.234 3.887 4.120 0.002 0.000 0.248 103 V C 2.357 178.504 176.094 0.089 0.000 1.051 103 V CA 1.472 63.810 62.300 0.063 0.000 1.048 103 V CB -0.100 31.765 31.823 0.071 0.000 0.666 103 V HN 0.240 nan 8.190 nan 0.000 0.456 104 L N -0.537 120.678 121.223 -0.014 0.000 2.046 104 L HA -0.007 4.334 4.340 0.002 0.000 0.208 104 L C 2.367 179.336 176.870 0.165 0.000 1.077 104 L CA 1.986 56.845 54.840 0.032 0.000 0.747 104 L CB -1.537 40.476 42.059 -0.075 0.000 0.896 104 L HN 0.358 nan 8.230 nan 0.000 0.432 105 F N -0.178 119.734 119.950 -0.063 0.000 2.216 105 F HA -0.133 4.395 4.527 0.002 0.000 0.300 105 F C 2.420 178.162 175.800 -0.097 0.000 1.085 105 F CA 0.848 58.815 58.000 -0.055 0.000 1.326 105 F CB -1.036 37.943 39.000 -0.035 0.000 1.027 105 F HN 0.082 nan 8.300 nan 0.000 0.497 106 A N -1.630 121.218 122.820 0.048 0.000 2.015 106 A HA -0.125 4.196 4.320 0.002 0.000 0.219 106 A C 0.733 177.992 177.584 -0.542 0.000 1.163 106 A CA 1.235 53.128 52.037 -0.241 0.000 0.646 106 A CB -0.604 18.240 19.000 -0.261 0.000 0.806 106 A HN 0.424 nan 8.150 nan 0.000 0.448 107 H N -1.880 117.187 119.070 -0.005 0.000 2.379 107 H HA 0.210 4.767 4.556 0.002 0.000 0.229 107 H C -2.254 173.039 175.328 -0.058 0.000 1.423 107 H CA -1.439 54.584 56.048 -0.041 0.000 1.375 107 H CB 0.523 30.255 29.762 -0.050 0.000 1.592 107 H HN 0.259 nan 8.280 nan 0.000 0.507 108 P HA -0.180 nan 4.420 nan 0.000 0.218 108 P C 1.907 179.192 177.300 -0.025 0.000 1.148 108 P CA 1.114 64.185 63.100 -0.048 0.000 0.822 108 P CB 0.527 32.164 31.700 -0.105 0.000 0.784 109 Q N -0.244 119.543 119.800 -0.022 0.000 2.226 109 Q HA -0.118 4.223 4.340 0.002 0.000 0.204 109 Q C 1.861 177.847 176.000 -0.023 0.000 0.975 109 Q CA 1.467 57.255 55.803 -0.025 0.000 0.866 109 Q CB -1.194 27.509 28.738 -0.058 0.000 0.915 109 Q HN 0.208 nan 8.270 nan 0.000 0.440 110 L N -0.577 120.629 121.223 -0.028 0.000 2.056 110 L HA -0.103 4.238 4.340 0.002 0.000 0.207 110 L C 2.374 179.255 176.870 0.019 0.000 1.078 110 L CA 0.940 55.771 54.840 -0.015 0.000 0.749 110 L CB -0.897 41.142 42.059 -0.032 0.000 0.901 110 L HN 0.284 nan 8.230 nan 0.000 0.433 111 A N 0.527 123.355 122.820 0.014 0.000 1.892 111 A HA -0.254 4.067 4.320 0.002 0.000 0.218 111 A C 2.391 179.995 177.584 0.034 0.000 1.188 111 A CA 1.851 53.902 52.037 0.022 0.000 0.631 111 A CB -0.552 18.454 19.000 0.010 0.000 0.822 111 A HN 0.328 nan 8.150 nan 0.000 0.447 112 R N -0.431 120.083 120.500 0.025 0.000 2.091 112 R HA -0.085 4.256 4.340 0.002 0.000 0.238 112 R C 2.491 178.820 176.300 0.049 0.000 1.136 112 R CA 1.690 57.809 56.100 0.031 0.000 0.959 112 R CB -0.363 29.952 30.300 0.025 0.000 0.856 112 R HN 0.514 nan 8.270 nan 0.000 0.437 113 S N 0.417 116.162 115.700 0.076 0.000 2.414 113 S HA -0.020 4.451 4.470 0.002 0.000 0.227 113 S C 1.982 176.612 174.600 0.051 0.000 1.022 113 S CA 0.842 59.097 58.200 0.092 0.000 0.958 113 S CB 0.060 63.388 63.200 0.213 0.000 0.797 113 S HN 0.451 nan 8.310 nan 0.000 0.493 114 A N 1.478 124.324 122.820 0.045 0.000 2.024 114 A HA -0.019 4.302 4.320 0.002 0.000 0.220 114 A C 1.965 179.565 177.584 0.026 0.000 1.164 114 A CA 1.056 53.107 52.037 0.022 0.000 0.643 114 A CB -0.656 18.372 19.000 0.047 0.000 0.806 114 A HN 0.478 nan 8.150 nan 0.000 0.451 115 L N -0.852 120.394 121.223 0.037 0.000 2.156 115 L HA -0.107 4.234 4.340 0.002 0.000 0.208 115 L C 2.342 179.220 176.870 0.012 0.000 1.095 115 L CA 0.668 55.526 54.840 0.030 0.000 0.770 115 L CB -0.418 41.661 42.059 0.033 0.000 0.914 115 L HN 0.231 nan 8.230 nan 0.000 0.439 116 V N -0.483 119.436 119.914 0.009 0.000 2.346 116 V HA 0.063 4.185 4.120 0.002 0.000 0.244 116 V C 0.957 177.042 176.094 -0.014 0.000 1.037 116 V CA 1.156 63.453 62.300 -0.004 0.000 1.029 116 V CB -0.540 31.280 31.823 -0.004 0.000 0.663 116 V HN 0.373 nan 8.190 nan 0.000 0.454 117 A N -0.022 122.788 122.820 -0.018 0.000 2.402 117 A HA 0.616 4.937 4.320 0.002 0.000 0.291 117 A C -0.250 177.298 177.584 -0.060 0.000 1.051 117 A CA -0.659 51.357 52.037 -0.034 0.000 0.716 117 A CB 0.977 19.956 19.000 -0.034 0.000 1.223 117 A HN 0.283 nan 8.150 nan 0.000 0.425 118 R N 2.021 122.466 120.500 -0.090 0.000 2.641 118 R HA 0.360 4.701 4.340 0.002 0.000 0.269 118 R C -2.320 173.804 176.300 -0.294 0.000 1.074 118 R CA -1.265 54.710 56.100 -0.208 0.000 1.133 118 R CB 0.250 30.433 30.300 -0.196 0.000 1.029 118 R HN 0.442 nan 8.270 nan 0.000 0.488 119 P HA -0.073 nan 4.420 nan 0.000 0.269 119 P C -0.164 176.955 177.300 -0.302 0.000 1.211 119 P CA 0.419 63.273 63.100 -0.409 0.000 0.781 119 P CB 0.592 31.994 31.700 -0.496 0.000 0.877 120 S N -1.326 114.342 115.700 -0.053 0.000 3.053 120 S HA 0.363 4.834 4.470 0.002 0.000 0.255 120 S C 0.589 175.249 174.600 0.100 0.000 0.976 120 S CA -0.283 57.955 58.200 0.062 0.000 1.159 120 S CB -0.351 62.870 63.200 0.035 0.000 1.110 120 S HN 0.543 nan 8.310 nan 0.000 0.633 121 G N 1.168 110.033 108.800 0.110 0.000 2.532 121 G HA2 0.522 4.483 3.960 0.002 0.000 0.291 121 G HA3 0.522 4.483 3.960 0.002 0.000 0.291 121 G C 0.397 175.369 174.900 0.120 0.000 1.349 121 G CA -0.496 44.663 45.100 0.100 0.000 1.038 121 G HN 0.137 nan 8.290 nan 0.000 0.518 122 E N -0.214 120.040 120.200 0.090 0.000 2.204 122 E HA -0.070 4.281 4.350 0.002 0.000 0.194 122 E C 2.337 178.987 176.600 0.083 0.000 0.989 122 E CA 0.663 57.109 56.400 0.077 0.000 0.824 122 E CB 0.030 29.764 29.700 0.056 0.000 0.756 122 E HN 0.401 nan 8.360 nan 0.000 0.477 123 N N -0.691 118.071 118.700 0.103 0.000 2.270 123 N HA -0.152 4.589 4.740 0.002 0.000 0.181 123 N C 1.548 177.140 175.510 0.136 0.000 1.016 123 N CA 0.711 53.825 53.050 0.106 0.000 0.870 123 N CB -0.246 38.308 38.487 0.112 0.000 0.979 123 N HN 0.253 nan 8.380 nan 0.000 0.431 124 Y N 1.162 121.491 120.300 0.048 0.000 2.206 124 Y HA 0.020 4.571 4.550 0.002 0.000 0.292 124 Y C 1.999 177.912 175.900 0.020 0.000 1.123 124 Y CA 0.671 58.797 58.100 0.044 0.000 1.142 124 Y CB -0.363 38.129 38.460 0.055 0.000 1.006 124 Y HN -0.160 nan 8.280 nan 0.000 0.518 125 L N 0.571 121.850 121.223 0.094 0.000 2.129 125 L HA -0.233 4.108 4.340 0.002 0.000 0.212 125 L C 2.436 179.276 176.870 -0.049 0.000 1.087 125 L CA 1.697 56.539 54.840 0.003 0.000 0.757 125 L CB -0.724 41.368 42.059 0.055 0.000 0.896 125 L HN 0.156 nan 8.230 nan 0.000 0.434 126 R N -1.427 119.060 120.500 -0.023 0.000 2.073 126 R HA -0.124 4.217 4.340 0.002 0.000 0.229 126 R C 2.169 178.429 176.300 -0.067 0.000 1.120 126 R CA 1.092 57.175 56.100 -0.028 0.000 0.967 126 R CB -0.556 29.747 30.300 0.005 0.000 0.862 126 R HN 0.209 nan 8.270 nan 0.000 0.436 127 L N 0.902 122.064 121.223 -0.101 0.000 1.990 127 L HA -0.199 4.142 4.340 0.002 0.000 0.213 127 L C 2.312 179.035 176.870 -0.244 0.000 1.072 127 L CA 1.753 56.492 54.840 -0.168 0.000 0.755 127 L CB -0.603 41.323 42.059 -0.223 0.000 0.889 127 L HN 0.079 nan 8.230 nan 0.000 0.432 128 V N -0.885 118.816 119.914 -0.356 0.000 2.343 128 V HA -0.276 3.845 4.120 0.002 0.000 0.247 128 V C 2.509 178.512 176.094 -0.151 0.000 1.051 128 V CA 2.194 64.316 62.300 -0.298 0.000 1.036 128 V CB -0.597 31.015 31.823 -0.352 0.000 0.654 128 V HN 0.742 nan 8.190 nan 0.000 0.451 129 E N 1.065 121.199 120.200 -0.109 0.000 2.058 129 E HA -0.286 4.065 4.350 0.002 0.000 0.194 129 E C 2.302 178.872 176.600 -0.050 0.000 0.997 129 E CA 2.157 58.521 56.400 -0.061 0.000 0.801 129 E CB -0.534 29.142 29.700 -0.040 0.000 0.746 129 E HN 0.606 nan 8.360 nan 0.000 0.450 130 R N -0.191 120.279 120.500 -0.050 0.000 2.092 130 R HA 0.002 4.343 4.340 0.002 0.000 0.231 130 R C 2.179 178.468 176.300 -0.019 0.000 1.119 130 R CA 1.437 57.521 56.100 -0.026 0.000 0.970 130 R CB -0.742 29.544 30.300 -0.022 0.000 0.864 130 R HN 0.214 nan 8.270 nan 0.000 0.440 131 V N 0.521 120.408 119.914 -0.046 0.000 2.427 131 V HA -0.159 3.962 4.120 0.002 0.000 0.248 131 V C 2.268 178.352 176.094 -0.016 0.000 1.051 131 V CA 1.580 63.866 62.300 -0.023 0.000 1.048 131 V CB -0.373 31.407 31.823 -0.071 0.000 0.666 131 V HN 0.283 nan 8.190 nan 0.000 0.456 132 L N -0.336 120.862 121.223 -0.043 0.000 2.056 132 L HA -0.190 4.151 4.340 0.002 0.000 0.207 132 L C 2.601 179.443 176.870 -0.047 0.000 1.078 132 L CA 1.778 56.592 54.840 -0.044 0.000 0.749 132 L CB -0.450 41.581 42.059 -0.046 0.000 0.901 132 L HN 0.412 nan 8.230 nan 0.000 0.433 133 E N 0.353 120.534 120.200 -0.033 0.000 2.038 133 E HA -0.250 4.101 4.350 0.002 0.000 0.195 133 E C 2.348 178.933 176.600 -0.026 0.000 1.000 133 E CA 1.398 57.781 56.400 -0.028 0.000 0.803 133 E CB -0.044 29.651 29.700 -0.009 0.000 0.750 133 E HN 0.418 nan 8.360 nan 0.000 0.448 134 L N 0.338 121.575 121.223 0.024 0.000 1.994 134 L HA -0.212 4.129 4.340 0.002 0.000 0.208 134 L C 2.741 179.621 176.870 0.016 0.000 1.071 134 L CA 0.630 55.532 54.840 0.103 0.000 0.745 134 L CB -0.465 41.703 42.059 0.182 0.000 0.892 134 L HN 0.272 nan 8.230 nan 0.000 0.431 135 L N 0.390 121.602 121.223 -0.017 0.000 2.079 135 L HA -0.173 4.168 4.340 0.002 0.000 0.210 135 L C 2.593 179.226 176.870 -0.396 0.000 1.081 135 L CA 1.962 56.703 54.840 -0.164 0.000 0.752 135 L CB -0.767 41.250 42.059 -0.070 0.000 0.896 135 L HN 0.179 nan 8.230 nan 0.000 0.433 136 A N -0.836 121.824 122.820 -0.267 0.000 2.070 136 A HA -0.192 4.129 4.320 0.002 0.000 0.220 136 A C 2.283 179.641 177.584 -0.376 0.000 1.159 136 A CA 1.436 53.313 52.037 -0.266 0.000 0.656 136 A CB -0.566 18.340 19.000 -0.156 0.000 0.800 136 A HN 0.500 nan 8.150 nan 0.000 0.453 137 R N 0.169 120.369 120.500 -0.501 0.000 2.319 137 R HA 0.014 4.355 4.340 0.002 0.000 0.204 137 R C 1.909 177.554 176.300 -1.093 0.000 0.954 137 R CA 0.666 56.436 56.100 -0.550 0.000 1.066 137 R CB -0.087 30.040 30.300 -0.288 0.000 0.991 137 R HN 0.701 nan 8.270 nan 0.000 0.486 138 S N -1.178 113.694 115.700 -1.379 0.000 2.461 138 S HA 0.026 4.497 4.470 0.002 0.000 0.228 138 S C 1.661 176.023 174.600 -0.395 0.000 1.005 138 S CA 0.702 58.256 58.200 -1.076 0.000 0.942 138 S CB 0.295 62.886 63.200 -1.014 0.000 0.776 138 S HN 0.445 nan 8.310 nan 0.000 0.514 139 G N 1.076 109.675 108.800 -0.334 0.000 2.225 139 G HA2 -0.174 3.787 3.960 0.002 0.000 0.254 139 G HA3 -0.174 3.787 3.960 0.002 0.000 0.254 139 G C 0.387 175.192 174.900 -0.159 0.000 0.988 139 G CA 0.104 45.094 45.100 -0.185 0.000 0.625 139 G HN 1.398 nan 8.290 nan 0.000 0.527 140 A N 1.162 123.869 122.820 -0.189 0.000 2.507 140 A HA 0.564 4.885 4.320 0.002 0.000 0.235 140 A C -0.901 176.602 177.584 -0.134 0.000 1.070 140 A CA 0.164 52.114 52.037 -0.144 0.000 0.768 140 A CB -0.155 18.755 19.000 -0.151 0.000 1.011 140 A HN 0.291 nan 8.150 nan 0.000 0.502 141 P HA 0.101 nan 4.420 nan 0.000 0.269 141 P C 1.230 178.454 177.300 -0.127 0.000 1.217 141 P CA 0.682 63.712 63.100 -0.116 0.000 0.783 141 P CB 0.430 32.061 31.700 -0.115 0.000 0.898 142 G N 1.068 109.797 108.800 -0.118 0.000 2.422 142 G HA2 -0.200 3.761 3.960 0.002 0.000 0.218 142 G HA3 -0.200 3.761 3.960 0.002 0.000 0.218 142 G C 1.474 176.297 174.900 -0.129 0.000 1.140 142 G CA 0.788 45.823 45.100 -0.109 0.000 0.775 142 G HN 0.565 nan 8.290 nan 0.000 0.545 143 A N 0.513 123.221 122.820 -0.187 0.000 1.933 143 A HA -0.089 4.232 4.320 0.002 0.000 0.218 143 A C 2.312 179.706 177.584 -0.315 0.000 1.175 143 A CA 1.904 53.751 52.037 -0.317 0.000 0.628 143 A CB -0.344 18.402 19.000 -0.423 0.000 0.814 143 A HN 0.448 nan 8.150 nan 0.000 0.444 144 Q N -0.894 118.779 119.800 -0.212 0.000 2.172 144 Q HA -0.044 4.297 4.340 0.002 0.000 0.200 144 Q C 2.137 178.096 176.000 -0.067 0.000 0.964 144 Q CA 1.321 57.045 55.803 -0.132 0.000 0.855 144 Q CB -0.294 28.372 28.738 -0.121 0.000 0.918 144 Q HN 0.609 nan 8.270 nan 0.000 0.444 145 V N -0.165 119.698 119.914 -0.086 0.000 2.548 145 V HA -0.106 4.015 4.120 0.002 0.000 0.249 145 V C 1.887 177.980 176.094 -0.002 0.000 1.055 145 V CA 1.747 64.009 62.300 -0.064 0.000 1.065 145 V CB -0.374 31.384 31.823 -0.108 0.000 0.681 145 V HN 0.316 nan 8.190 nan 0.000 0.462 146 A N -0.493 122.342 122.820 0.025 0.000 1.855 146 A HA -0.119 4.202 4.320 0.002 0.000 0.215 146 A C 1.863 179.613 177.584 0.277 0.000 1.191 146 A CA 1.830 53.939 52.037 0.120 0.000 0.613 146 A CB -1.028 18.046 19.000 0.123 0.000 0.829 146 A HN 0.729 nan 8.150 nan 0.000 0.442 147 W N 0.074 121.353 121.300 -0.036 0.000 2.467 147 W HA 0.120 4.781 4.660 0.002 0.000 0.275 147 W C 2.425 178.924 176.519 -0.033 0.000 1.239 147 W CA 0.244 57.572 57.345 -0.028 0.000 1.266 147 W CB -1.238 28.206 29.460 -0.026 0.000 1.112 147 W HN 0.372 nan 8.180 nan 0.000 0.576 148 G N 0.680 109.580 108.800 0.167 0.000 2.402 148 G HA2 -0.191 3.770 3.960 0.002 0.000 0.216 148 G HA3 -0.191 3.770 3.960 0.002 0.000 0.216 148 G C 1.523 176.445 174.900 0.036 0.000 1.162 148 G CA 2.045 47.186 45.100 0.068 0.000 0.777 148 G HN 0.193 nan 8.290 nan 0.000 0.539 149 V N -0.469 119.462 119.914 0.029 0.000 2.427 149 V HA -0.098 4.023 4.120 0.002 0.000 0.248 149 V C 2.166 178.259 176.094 -0.003 0.000 1.051 149 V CA 2.300 64.599 62.300 -0.002 0.000 1.048 149 V CB -0.771 31.035 31.823 -0.028 0.000 0.666 149 V HN 0.138 nan 8.190 nan 0.000 0.456 150 D N 0.913 121.323 120.400 0.016 0.000 2.133 150 D HA -0.182 4.460 4.640 0.002 0.000 0.192 150 D C 2.180 178.493 176.300 0.021 0.000 1.001 150 D CA 2.016 56.024 54.000 0.014 0.000 0.844 150 D CB -0.264 40.528 40.800 -0.014 0.000 0.944 150 D HN 0.475 nan 8.370 nan 0.000 0.447 151 K N -0.254 120.161 120.400 0.025 0.000 2.057 151 K HA 0.011 4.332 4.320 0.002 0.000 0.206 151 K C 2.164 178.785 176.600 0.034 0.000 1.050 151 K CA 0.483 56.786 56.287 0.026 0.000 0.935 151 K CB -0.218 32.297 32.500 0.025 0.000 0.715 151 K HN 0.117 nan 8.250 nan 0.000 0.439 152 L N 0.392 121.631 121.223 0.027 0.000 2.083 152 L HA -0.189 4.152 4.340 0.002 0.000 0.209 152 L C 2.112 179.028 176.870 0.077 0.000 1.083 152 L CA 1.055 55.925 54.840 0.050 0.000 0.752 152 L CB -0.332 41.755 42.059 0.045 0.000 0.899 152 L HN 0.167 nan 8.230 nan 0.000 0.433 153 L N -1.075 120.170 121.223 0.036 0.000 2.044 153 L HA -0.191 4.150 4.340 0.002 0.000 0.205 153 L C 2.687 179.662 176.870 0.176 0.000 1.075 153 L CA 1.094 55.956 54.840 0.037 0.000 0.747 153 L CB -0.483 41.545 42.059 -0.051 0.000 0.903 153 L HN 0.317 nan 8.230 nan 0.000 0.435 154 Q N 0.138 120.014 119.800 0.126 0.000 2.135 154 Q HA -0.298 4.043 4.340 0.002 0.000 0.204 154 Q C 1.721 177.803 176.000 0.137 0.000 0.981 154 Q CA 2.284 58.163 55.803 0.127 0.000 0.856 154 Q CB 0.009 28.791 28.738 0.073 0.000 0.902 154 Q HN 0.464 nan 8.270 nan 0.000 0.425 155 D N -0.521 119.956 120.400 0.129 0.000 2.097 155 D HA -0.121 4.520 4.640 0.002 0.000 0.197 155 D C 1.720 178.130 176.300 0.183 0.000 0.984 155 D CA 1.585 55.663 54.000 0.130 0.000 0.826 155 D CB -0.128 40.734 40.800 0.103 0.000 0.973 155 D HN 0.333 nan 8.370 nan 0.000 0.460 156 A N -0.535 122.431 122.820 0.242 0.000 1.898 156 A HA -0.119 4.202 4.320 0.002 0.000 0.216 156 A C 2.360 180.115 177.584 0.285 0.000 1.181 156 A CA 2.170 54.387 52.037 0.301 0.000 0.620 156 A CB -1.058 18.194 19.000 0.420 0.000 0.819 156 A HN 0.343 nan 8.150 nan 0.000 0.442 157 T N 0.481 115.216 114.554 0.302 0.000 2.708 157 T HA -0.034 4.317 4.350 0.002 0.000 0.266 157 T C 2.235 177.018 174.700 0.137 0.000 1.037 157 T CA 1.630 63.859 62.100 0.214 0.000 1.146 157 T CB -0.510 68.502 68.868 0.240 0.000 0.865 157 T HN 0.591 nan 8.240 nan 0.000 0.435 158 A N 1.397 124.294 122.820 0.129 0.000 1.902 158 A HA -0.136 4.185 4.320 0.002 0.000 0.217 158 A C 2.557 180.187 177.584 0.078 0.000 1.181 158 A CA 2.078 54.167 52.037 0.086 0.000 0.623 158 A CB -1.241 17.806 19.000 0.079 0.000 0.818 158 A HN 0.483 nan 8.150 nan 0.000 0.443 159 T N 0.063 114.691 114.554 0.122 0.000 2.821 159 T HA 0.068 4.419 4.350 0.002 0.000 0.267 159 T C 2.185 176.903 174.700 0.031 0.000 1.046 159 T CA 1.332 63.506 62.100 0.124 0.000 1.139 159 T CB -0.341 68.665 68.868 0.230 0.000 0.871 159 T HN 0.580 nan 8.240 nan 0.000 0.454 160 A N 1.448 124.319 122.820 0.085 0.000 1.969 160 A HA 0.254 4.575 4.320 0.002 0.000 0.218 160 A C 2.645 180.125 177.584 -0.173 0.000 1.169 160 A CA 1.566 53.523 52.037 -0.134 0.000 0.635 160 A CB -1.018 18.063 19.000 0.136 0.000 0.810 160 A HN 0.480 nan 8.150 nan 0.000 0.445 161 A N 0.232 123.017 122.820 -0.057 0.000 1.948 161 A HA -0.233 4.088 4.320 0.002 0.000 0.220 161 A C 1.805 179.342 177.584 -0.078 0.000 1.177 161 A CA 1.762 53.769 52.037 -0.049 0.000 0.636 161 A CB -0.542 18.456 19.000 -0.003 0.000 0.815 161 A HN 0.665 nan 8.150 nan 0.000 0.449 162 E N -0.182 119.962 120.200 -0.093 0.000 2.482 162 E HA -0.047 4.304 4.350 0.002 0.000 0.196 162 E C 0.007 176.518 176.600 -0.149 0.000 1.047 162 E CA -0.015 56.330 56.400 -0.092 0.000 0.869 162 E CB 0.040 29.704 29.700 -0.060 0.000 0.836 162 E HN 0.568 nan 8.360 nan 0.000 0.520 163 Q N 0.336 119.985 119.800 -0.252 0.000 2.327 163 Q HA 0.287 4.628 4.340 0.002 0.000 0.254 163 Q C -0.265 175.627 176.000 -0.180 0.000 0.952 163 Q CA -0.254 55.369 55.803 -0.300 0.000 0.884 163 Q CB 0.917 29.316 28.738 -0.565 0.000 1.224 163 Q HN 0.094 nan 8.270 nan 0.000 0.422 164 A N 2.984 125.722 122.820 -0.137 0.000 2.545 164 A HA 0.154 4.475 4.320 0.002 0.000 0.253 164 A C 0.543 178.075 177.584 -0.086 0.000 1.074 164 A CA 0.114 52.098 52.037 -0.089 0.000 0.760 164 A CB -0.195 18.765 19.000 -0.066 0.000 1.005 164 A HN 0.633 nan 8.150 nan 0.000 0.506 178 A N 1.815 124.628 122.820 -0.012 0.000 1.930 178 A HA 0.109 4.430 4.320 0.002 0.000 0.217 178 A C 2.030 179.604 177.584 -0.017 0.000 1.175 178 A CA 2.327 54.356 52.037 -0.013 0.000 0.627 178 A CB -1.674 17.319 19.000 -0.012 0.000 0.815 178 A HN 1.051 nan 8.150 nan 0.000 0.443 179 T N -0.264 114.280 114.554 -0.017 0.000 2.746 179 T HA -0.123 4.228 4.350 0.002 0.000 0.267 179 T C 1.861 176.547 174.700 -0.024 0.000 1.039 179 T CA 1.640 63.727 62.100 -0.021 0.000 1.142 179 T CB -0.403 68.455 68.868 -0.017 0.000 0.866 179 T HN 0.162 nan 8.240 nan 0.000 0.444 180 V N 1.411 121.314 119.914 -0.018 0.000 2.358 180 V HA -0.146 3.975 4.120 0.002 0.000 0.246 180 V C 2.629 178.713 176.094 -0.018 0.000 1.047 180 V CA 1.521 63.812 62.300 -0.016 0.000 1.035 180 V CB -0.553 31.264 31.823 -0.010 0.000 0.658 180 V HN 0.387 nan 8.190 nan 0.000 0.452 181 R N 0.335 120.825 120.500 -0.017 0.000 2.073 181 R HA -0.140 4.201 4.340 0.002 0.000 0.234 181 R C 2.448 178.734 176.300 -0.023 0.000 1.134 181 R CA 1.581 57.672 56.100 -0.016 0.000 0.952 181 R CB -0.678 29.614 30.300 -0.013 0.000 0.850 181 R HN 0.522 nan 8.270 nan 0.000 0.433 182 A N 1.045 123.847 122.820 -0.030 0.000 1.972 182 A HA -0.126 4.195 4.320 0.002 0.000 0.219 182 A C 2.014 179.558 177.584 -0.068 0.000 1.169 182 A CA 1.073 53.082 52.037 -0.045 0.000 0.635 182 A CB -0.249 18.721 19.000 -0.049 0.000 0.810 182 A HN 0.074 nan 8.150 nan 0.000 0.446 183 L N -0.103 121.085 121.223 -0.059 0.000 2.044 183 L HA -0.055 4.286 4.340 0.002 0.000 0.205 183 L C 2.540 179.387 176.870 -0.040 0.000 1.075 183 L CA 1.684 56.487 54.840 -0.063 0.000 0.747 183 L CB -1.319 40.715 42.059 -0.043 0.000 0.903 183 L HN 0.413 nan 8.230 nan 0.000 0.435 184 R N -0.294 120.191 120.500 -0.025 0.000 2.170 184 R HA -0.168 4.174 4.340 0.002 0.000 0.242 184 R C 1.240 177.533 176.300 -0.011 0.000 1.145 184 R CA 1.354 57.446 56.100 -0.014 0.000 0.984 184 R CB -0.255 30.039 30.300 -0.010 0.000 0.869 184 R HN 0.428 nan 8.270 nan 0.000 0.455 185 D N 0.218 120.608 120.400 -0.017 0.000 2.366 185 D HA 0.116 4.757 4.640 0.002 0.000 0.205 185 D C 0.315 176.614 176.300 -0.001 0.000 1.022 185 D CA 0.171 54.166 54.000 -0.008 0.000 0.868 185 D CB 0.137 40.931 40.800 -0.009 0.000 0.953 185 D HN 0.132 nan 8.370 nan 0.000 0.514 186 A N 1.449 124.251 122.820 -0.030 0.000 2.587 186 A HA -0.051 4.270 4.320 0.002 0.000 0.235 186 A C 0.139 177.768 177.584 0.076 0.000 1.044 186 A CA 0.438 52.465 52.037 -0.017 0.000 0.754 186 A CB 0.165 19.064 19.000 -0.167 0.000 0.968 186 A HN -0.063 nan 8.150 nan 0.000 0.509 187 D N 1.960 122.455 120.400 0.159 0.000 2.295 187 D HA 0.152 4.793 4.640 0.002 0.000 0.248 187 D C 1.334 177.698 176.300 0.108 0.000 1.154 187 D CA 0.147 54.211 54.000 0.107 0.000 0.857 187 D CB 1.422 42.272 40.800 0.083 0.000 1.117 187 D HN 0.816 nan 8.370 nan 0.000 0.468 188 E N 3.597 123.837 120.200 0.066 0.000 2.197 188 E HA -0.319 4.032 4.350 0.002 0.000 0.205 188 E C 1.501 178.122 176.600 0.036 0.000 1.029 188 E CA 2.208 58.638 56.400 0.049 0.000 0.828 188 E CB -0.023 29.693 29.700 0.026 0.000 0.737 188 E HN 0.483 nan 8.360 nan 0.000 0.464 189 A N -0.290 122.545 122.820 0.025 0.000 1.877 189 A HA -0.160 4.161 4.320 0.002 0.000 0.216 189 A C 2.518 180.086 177.584 -0.026 0.000 1.186 189 A CA 2.534 54.572 52.037 0.002 0.000 0.620 189 A CB -1.091 17.909 19.000 0.000 0.000 0.822 189 A HN 0.536 nan 8.150 nan 0.000 0.443 190 T N -3.777 110.750 114.554 -0.044 0.000 3.051 190 T HA 0.125 4.476 4.350 0.002 0.000 0.255 190 T C 0.385 174.840 174.700 -0.408 0.000 1.085 190 T CA 1.112 63.095 62.100 -0.196 0.000 1.109 190 T CB -0.237 68.517 68.868 -0.190 0.000 0.921 190 T HN 0.573 nan 8.240 nan 0.000 0.488 191 H N 1.320 120.399 119.070 0.015 0.000 2.439 191 H HA 0.299 4.856 4.556 0.002 0.000 0.228 191 H C -2.012 173.332 175.328 0.026 0.000 1.423 191 H CA -1.573 54.487 56.048 0.021 0.000 1.386 191 H CB 1.407 31.181 29.762 0.020 0.000 1.641 191 H HN 0.107 nan 8.280 nan 0.000 0.508 192 P HA -0.133 nan 4.420 nan 0.000 0.217 192 P C 1.512 178.866 177.300 0.088 0.000 1.151 192 P CA 1.144 64.284 63.100 0.067 0.000 0.828 192 P CB 0.465 32.185 31.700 0.033 0.000 0.788 193 A N 0.320 123.213 122.820 0.121 0.000 1.902 193 A HA -0.147 4.174 4.320 0.002 0.000 0.217 193 A C 2.371 180.109 177.584 0.257 0.000 1.181 193 A CA 1.403 53.557 52.037 0.195 0.000 0.623 193 A CB -1.569 17.529 19.000 0.164 0.000 0.818 193 A HN 0.118 nan 8.150 nan 0.000 0.443 194 I N -0.282 120.392 120.570 0.173 0.000 2.179 194 I HA -0.286 3.885 4.170 0.002 0.000 0.242 194 I C 2.988 179.169 176.117 0.107 0.000 1.088 194 I CA 1.116 62.493 61.300 0.128 0.000 1.357 194 I CB -0.378 37.658 38.000 0.061 0.000 1.051 194 I HN 0.357 nan 8.210 nan 0.000 0.409 195 A N -0.195 122.675 122.820 0.084 0.000 1.902 195 A HA -0.253 4.068 4.320 0.002 0.000 0.217 195 A C 2.483 180.070 177.584 0.005 0.000 1.181 195 A CA 2.139 54.201 52.037 0.042 0.000 0.623 195 A CB -0.939 18.083 19.000 0.036 0.000 0.818 195 A HN 0.393 nan 8.150 nan 0.000 0.443 196 S N -1.095 114.592 115.700 -0.023 0.000 2.407 196 S HA -0.163 4.308 4.470 0.002 0.000 0.235 196 S C 0.944 175.359 174.600 -0.309 0.000 1.036 196 S CA 1.574 59.667 58.200 -0.178 0.000 1.013 196 S CB -0.430 62.635 63.200 -0.225 0.000 0.820 196 S HN 0.743 nan 8.310 nan 0.000 0.476 200 L N 0.201 121.420 121.223 -0.007 0.000 2.191 200 L HA -0.082 4.259 4.340 0.002 0.000 0.212 200 L C 2.196 179.048 176.870 -0.030 0.000 1.103 200 L CA 0.865 55.689 54.840 -0.027 0.000 0.769 200 L CB -0.251 41.785 42.059 -0.039 0.000 0.908 200 L HN 0.049 nan 8.230 nan 0.000 0.438 201 L N 0.150 121.373 121.223 -0.000 0.000 2.127 201 L HA -0.153 4.188 4.340 0.002 0.000 0.211 201 L C 1.978 178.838 176.870 -0.016 0.000 1.089 201 L CA 1.939 56.774 54.840 -0.008 0.000 0.757 201 L CB -0.224 41.845 42.059 0.018 0.000 0.899 201 L HN 0.225 nan 8.230 nan 0.000 0.434 202 V N -4.061 115.846 119.914 -0.012 0.000 3.528 202 V HA 0.602 4.723 4.120 0.002 0.000 0.294 202 V C 0.884 176.973 176.094 -0.009 0.000 1.404 202 V CA -0.048 62.246 62.300 -0.009 0.000 1.065 202 V CB -0.783 31.036 31.823 -0.007 0.000 0.904 202 V HN 0.290 nan 8.190 nan 0.000 0.435 203 A N 0.499 123.308 122.820 -0.017 0.000 2.271 203 A HA 0.835 5.156 4.320 0.002 0.000 0.288 203 A C 0.804 178.380 177.584 -0.015 0.000 1.094 203 A CA 0.296 52.324 52.037 -0.015 0.000 0.828 203 A CB 0.017 19.004 19.000 -0.021 0.000 1.091 203 A HN 2.155 nan 8.150 nan 0.000 0.493 204 G N -0.247 108.554 108.800 0.002 0.000 2.788 204 G HA2 0.333 4.294 3.960 0.002 0.000 0.686 204 G HA3 0.333 4.294 3.960 0.002 0.000 0.686 204 G C -0.092 174.839 174.900 0.051 0.000 1.147 204 G CA -0.110 45.002 45.100 0.020 0.000 0.755 204 G HN 2.151 nan 8.290 nan 0.000 0.634 205 S N 0.911 116.659 115.700 0.081 0.000 2.584 205 S HA 0.612 5.083 4.470 0.002 0.000 0.270 205 S C 1.919 176.607 174.600 0.147 0.000 1.346 205 S CA 0.646 58.917 58.200 0.119 0.000 1.018 205 S CB 1.636 64.930 63.200 0.157 0.000 0.899 205 S HN 2.323 nan 8.310 nan 0.000 0.542 206 A N 0.666 123.597 122.820 0.185 0.000 2.019 206 A HA -0.104 4.217 4.320 0.002 0.000 0.219 206 A C 2.009 179.741 177.584 0.247 0.000 1.164 206 A CA 2.038 54.220 52.037 0.241 0.000 0.644 206 A CB -1.486 17.722 19.000 0.346 0.000 0.805 206 A HN 1.138 nan 8.150 nan 0.000 0.449 207 H N 0.126 119.270 119.070 0.124 0.000 2.321 207 H HA -0.119 4.438 4.556 0.001 0.000 0.300 207 H C 1.531 176.905 175.328 0.075 0.000 1.087 207 H CA 1.976 58.058 56.048 0.056 0.000 1.319 207 H CB -0.097 29.679 29.762 0.022 0.000 1.379 207 H HN 0.375 nan 8.280 nan 0.000 0.501 208 D N 0.183 120.587 120.400 0.008 0.000 2.097 208 D HA -0.122 4.519 4.640 0.002 0.000 0.195 208 D C 2.242 178.566 176.300 0.039 0.000 0.989 208 D CA 0.863 54.846 54.000 -0.029 0.000 0.827 208 D CB -0.028 40.808 40.800 0.060 0.000 0.966 208 D HN 0.351 nan 8.370 nan 0.000 0.456 209 R N 0.307 120.867 120.500 0.100 0.000 2.092 209 R HA 0.005 4.346 4.340 0.002 0.000 0.231 209 R C 2.559 178.994 176.300 0.225 0.000 1.119 209 R CA 0.270 56.482 56.100 0.187 0.000 0.970 209 R CB -0.729 29.670 30.300 0.165 0.000 0.864 209 R HN 0.299 nan 8.270 nan 0.000 0.440 210 L N 0.077 121.382 121.223 0.137 0.000 2.156 210 L HA -0.050 4.291 4.340 0.002 0.000 0.208 210 L C 2.729 179.647 176.870 0.079 0.000 1.095 210 L CA 0.906 55.817 54.840 0.118 0.000 0.770 210 L CB -0.241 41.865 42.059 0.079 0.000 0.914 210 L HN 0.105 nan 8.230 nan 0.000 0.439 211 R N -1.031 119.451 120.500 -0.029 0.000 2.073 211 R HA -0.239 4.103 4.340 0.002 0.000 0.234 211 R C 2.094 178.486 176.300 0.154 0.000 1.134 211 R CA 2.115 58.203 56.100 -0.020 0.000 0.952 211 R CB -0.477 29.735 30.300 -0.145 0.000 0.850 211 R HN 0.375 nan 8.270 nan 0.000 0.433 212 W N 1.442 122.748 121.300 0.010 0.000 2.355 212 W HA -0.199 4.461 4.660 0.001 0.000 0.309 212 W C 2.498 179.060 176.519 0.071 0.000 1.206 212 W CA 2.056 59.426 57.345 0.042 0.000 1.284 212 W CB -0.435 29.039 29.460 0.023 0.000 1.145 212 W HN 0.081 nan 8.180 nan 0.000 0.502 213 S N -0.684 115.050 115.700 0.057 0.000 2.453 213 S HA -0.223 4.248 4.470 0.002 0.000 0.231 213 S C 1.896 176.416 174.600 -0.134 0.000 1.005 213 S CA 0.952 59.042 58.200 -0.184 0.000 0.949 213 S CB -1.337 61.868 63.200 0.010 0.000 0.774 213 S HN 0.334 nan 8.310 nan 0.000 0.510 214 F N 3.435 123.320 119.950 -0.108 0.000 2.043 214 F HA -0.165 4.363 4.527 0.001 0.000 0.297 214 F C 1.921 177.649 175.800 -0.121 0.000 1.121 214 F CA 2.239 60.191 58.000 -0.080 0.000 1.199 214 F CB -0.607 38.367 39.000 -0.043 0.000 0.968 214 F HN 0.115 nan 8.300 nan 0.000 0.478 215 D N 0.196 120.536 120.400 -0.099 0.000 2.123 215 D HA -0.171 4.470 4.640 0.002 0.000 0.196 215 D C 2.559 178.647 176.300 -0.354 0.000 0.992 215 D CA 1.787 55.656 54.000 -0.218 0.000 0.833 215 D CB -0.655 40.102 40.800 -0.071 0.000 0.954 215 D HN 0.281 nan 8.370 nan 0.000 0.455 216 V N 1.159 120.758 119.914 -0.526 0.000 2.287 216 V HA -0.233 3.888 4.120 0.002 0.000 0.248 216 V C 2.678 178.563 176.094 -0.348 0.000 1.053 216 V CA 1.265 63.235 62.300 -0.550 0.000 1.027 216 V CB -0.445 30.832 31.823 -0.909 0.000 0.646 216 V HN 0.173 nan 8.190 nan 0.000 0.447 217 L N -0.791 120.232 121.223 -0.333 0.000 2.044 217 L HA -0.108 4.233 4.340 0.002 0.000 0.205 217 L C 2.459 179.180 176.870 -0.247 0.000 1.075 217 L CA 1.003 55.698 54.840 -0.242 0.000 0.747 217 L CB -0.483 41.456 42.059 -0.200 0.000 0.903 217 L HN 0.168 nan 8.230 nan 0.000 0.435 218 V N 0.199 119.886 119.914 -0.377 0.000 2.287 218 V HA -0.300 3.821 4.120 0.002 0.000 0.248 218 V C 2.249 178.260 176.094 -0.138 0.000 1.053 218 V CA 1.903 64.031 62.300 -0.286 0.000 1.027 218 V CB -0.727 30.821 31.823 -0.459 0.000 0.646 218 V HN 0.484 nan 8.190 nan 0.000 0.447 219 N N 0.941 119.550 118.700 -0.152 0.000 2.069 219 N HA -0.140 4.601 4.740 0.002 0.000 0.191 219 N C 1.883 177.345 175.510 -0.078 0.000 1.031 219 N CA 1.856 54.853 53.050 -0.089 0.000 0.852 219 N CB -0.869 37.558 38.487 -0.100 0.000 1.018 219 N HN 0.524 nan 8.380 nan 0.000 0.423 220 G N 0.892 109.629 108.800 -0.104 0.000 2.402 220 G HA2 -0.126 3.835 3.960 0.002 0.000 0.216 220 G HA3 -0.126 3.835 3.960 0.002 0.000 0.216 220 G C 1.716 176.581 174.900 -0.057 0.000 1.162 220 G CA 0.335 45.391 45.100 -0.073 0.000 0.777 220 G HN 0.255 nan 8.290 nan 0.000 0.539 221 I N 1.660 122.190 120.570 -0.068 0.000 2.163 221 I HA -0.215 3.956 4.170 0.002 0.000 0.243 221 I C 3.206 179.289 176.117 -0.056 0.000 1.085 221 I CA 1.863 63.132 61.300 -0.051 0.000 1.347 221 I CB -0.464 37.502 38.000 -0.057 0.000 1.044 221 I HN 0.320 nan 8.210 nan 0.000 0.408 222 T N -0.726 113.795 114.554 -0.055 0.000 2.962 222 T HA -0.171 4.180 4.350 0.002 0.000 0.270 222 T C 1.765 176.437 174.700 -0.047 0.000 1.088 222 T CA 0.914 62.982 62.100 -0.054 0.000 1.127 222 T CB -0.335 68.520 68.868 -0.022 0.000 0.883 222 T HN 0.494 nan 8.240 nan 0.000 0.493 223 R N 0.783 121.259 120.500 -0.039 0.000 2.362 223 R HA 0.165 4.506 4.340 0.002 0.000 0.227 223 R C -0.427 175.851 176.300 -0.036 0.000 0.905 223 R CA -0.065 56.015 56.100 -0.033 0.000 1.067 223 R CB 0.064 30.351 30.300 -0.023 0.000 1.078 223 R HN 0.203 nan 8.270 nan 0.000 0.516 224 T N 3.913 118.443 114.554 -0.041 0.000 2.788 224 T HA 0.378 4.729 4.350 0.002 0.000 0.296 224 T C -2.678 171.987 174.700 -0.059 0.000 1.009 224 T CA -1.633 60.444 62.100 -0.038 0.000 0.949 224 T CB 1.980 70.836 68.868 -0.021 0.000 0.946 224 T HN 0.037 nan 8.240 nan 0.000 0.453 225 P HA 0.105 nan 4.420 nan 0.000 0.268 225 P C -0.136 177.087 177.300 -0.129 0.000 1.205 225 P CA -0.548 62.491 63.100 -0.101 0.000 0.771 225 P CB 0.441 32.092 31.700 -0.083 0.000 0.858 226 V N 4.101 123.878 119.914 -0.227 0.000 2.408 226 V HA 0.358 4.479 4.120 0.002 0.000 0.267 226 V C -2.137 173.799 176.094 -0.264 0.000 1.047 226 V CA -1.526 60.569 62.300 -0.343 0.000 0.937 226 V CB -0.172 31.159 31.823 -0.820 0.000 0.999 226 V HN 0.461 nan 8.190 nan 0.000 0.472 227 P HA 0.423 nan 4.420 nan 0.000 0.273 227 P C 0.429 177.677 177.300 -0.086 0.000 1.250 227 P CA 0.072 63.123 63.100 -0.082 0.000 0.793 227 P CB 0.335 32.026 31.700 -0.016 0.000 1.011 228 G N 0.381 109.153 108.800 -0.046 0.000 2.621 228 G HA2 0.346 4.307 3.960 0.002 0.000 0.271 228 G HA3 0.346 4.307 3.960 0.002 0.000 0.271 228 G C -2.062 172.854 174.900 0.026 0.000 1.236 228 G CA -0.816 44.271 45.100 -0.022 0.000 0.958 228 G HN 0.444 nan 8.290 nan 0.000 0.512 229 P HA 0.134 nan 4.420 nan 0.000 0.262 229 P C 0.643 177.973 177.300 0.049 0.000 1.151 229 P CA 0.369 63.505 63.100 0.060 0.000 0.757 229 P CB -0.072 31.653 31.700 0.042 0.000 0.754 230 A N 0.000 122.854 122.820 0.057 0.000 2.254 230 A HA 0.000 4.321 4.320 0.002 0.000 0.244 230 A CA 0.000 52.062 52.037 0.042 0.000 0.836 230 A CB 0.000 19.024 19.000 0.039 0.000 0.831 230 A HN 0.000 nan 8.150 nan 0.000 0.486