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 1snn_1_B DATA FIRST_RESID 3 DATA SEQUENCE NVEKAIEALK KGEIILVYDS DEREGETDMV VASQFITPEH IRIMRKDAGG DATA SEQUENCE LICTALHPDI CNKLGIPFMV DILEFASQKF KVLRELYPND IPYDEKSSFS DATA SEQUENCE ITINHRKTFT GITDNDRAFT IKKLAELVKE GRFNDFGKEF RSPGSVTLLR DATA SEQUENCE AAEGLVKNRQ GHTEMTVALA ELANLVPITT ICEMMGDDGN AMSKNETKRY DATA SEQUENCE AEKHNLIYLS GEEIINYYL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.486 175.510 -0.040 0.000 1.280 3 N CA 0.000 53.057 53.050 0.011 0.000 0.885 3 N CB 0.000 38.509 38.487 0.036 0.000 1.341 4 V N 2.300 122.155 119.914 -0.098 0.000 2.295 4 V HA -0.177 3.941 4.120 -0.004 0.000 0.246 4 V C 1.908 177.849 176.094 -0.256 0.000 1.049 4 V CA 2.013 64.171 62.300 -0.236 0.000 1.024 4 V CB -0.390 31.133 31.823 -0.500 0.000 0.648 4 V HN 0.270 nan 8.190 nan 0.000 0.447 5 E N -0.197 119.863 120.200 -0.233 0.000 2.110 5 E HA -0.240 4.107 4.350 -0.004 0.000 0.193 5 E C 2.272 178.836 176.600 -0.060 0.000 0.988 5 E CA 1.187 57.508 56.400 -0.133 0.000 0.804 5 E CB -0.138 29.540 29.700 -0.036 0.000 0.745 5 E HN 0.552 nan 8.360 nan 0.000 0.458 6 K N 0.299 120.677 120.400 -0.038 0.000 2.097 6 K HA -0.082 4.236 4.320 -0.004 0.000 0.205 6 K C 2.117 178.708 176.600 -0.015 0.000 1.050 6 K CA 1.002 57.281 56.287 -0.013 0.000 0.938 6 K CB -0.043 32.459 32.500 0.004 0.000 0.718 6 K HN 0.052 nan 8.250 nan 0.000 0.442 7 A N 1.284 124.085 122.820 -0.031 0.000 1.898 7 A HA -0.114 4.204 4.320 -0.004 0.000 0.216 7 A C 2.079 179.650 177.584 -0.022 0.000 1.181 7 A CA 1.105 53.128 52.037 -0.024 0.000 0.620 7 A CB -0.499 18.477 19.000 -0.040 0.000 0.819 7 A HN 0.157 nan 8.150 nan 0.000 0.442 8 I N -0.169 120.375 120.570 -0.043 0.000 2.208 8 I HA -0.252 3.916 4.170 -0.004 0.000 0.245 8 I C 2.452 178.574 176.117 0.007 0.000 1.097 8 I CA 1.344 62.632 61.300 -0.020 0.000 1.363 8 I CB -0.277 37.697 38.000 -0.043 0.000 1.051 8 I HN 0.291 nan 8.210 nan 0.000 0.413 9 E N 0.813 121.013 120.200 -0.000 0.000 2.077 9 E HA -0.212 4.136 4.350 -0.004 0.000 0.193 9 E C 2.327 178.929 176.600 0.002 0.000 0.989 9 E CA 1.493 57.895 56.400 0.005 0.000 0.800 9 E CB -0.393 29.308 29.700 0.001 0.000 0.746 9 E HN 0.524 nan 8.360 nan 0.000 0.452 10 A N 1.293 124.115 122.820 0.004 0.000 1.877 10 A HA -0.142 4.176 4.320 -0.004 0.000 0.216 10 A C 2.423 180.014 177.584 0.012 0.000 1.186 10 A CA 1.129 53.170 52.037 0.006 0.000 0.620 10 A CB -0.774 18.235 19.000 0.016 0.000 0.822 10 A HN 0.188 nan 8.150 nan 0.000 0.443 11 L N -0.792 120.450 121.223 0.033 0.000 2.042 11 L HA -0.222 4.115 4.340 -0.004 0.000 0.210 11 L C 2.498 179.449 176.870 0.134 0.000 1.076 11 L CA 1.825 56.713 54.840 0.079 0.000 0.749 11 L CB -0.404 41.701 42.059 0.077 0.000 0.893 11 L HN 0.382 nan 8.230 nan 0.000 0.432 12 K N -0.013 120.443 120.400 0.094 0.000 2.280 12 K HA -0.153 4.165 4.320 -0.004 0.000 0.202 12 K C 1.644 178.128 176.600 -0.194 0.000 1.047 12 K CA 0.962 57.307 56.287 0.096 0.000 0.942 12 K CB 0.017 32.561 32.500 0.072 0.000 0.739 12 K HN 0.247 nan 8.250 nan 0.000 0.457 13 K N -0.361 119.932 120.400 -0.179 0.000 2.404 13 K HA 0.064 4.381 4.320 -0.004 0.000 0.194 13 K C 0.529 176.938 176.600 -0.318 0.000 1.023 13 K CA 0.387 56.523 56.287 -0.252 0.000 1.094 13 K CB 0.769 33.202 32.500 -0.112 0.000 0.841 13 K HN 0.281 nan 8.250 nan 0.000 0.523 14 G N 2.008 110.609 108.800 -0.332 0.000 2.160 14 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.244 14 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.244 14 G C -0.398 174.560 174.900 0.097 0.000 1.022 14 G CA 0.001 45.041 45.100 -0.101 0.000 0.741 14 G HN 0.372 nan 8.290 nan 0.000 0.508 15 E N -0.924 119.302 120.200 0.043 0.000 2.280 15 E HA 0.603 4.951 4.350 -0.004 0.000 0.264 15 E C 0.532 177.135 176.600 0.004 0.000 1.064 15 E CA -0.874 55.566 56.400 0.067 0.000 0.900 15 E CB 1.301 31.027 29.700 0.043 0.000 1.123 15 E HN 0.316 nan 8.360 nan 0.000 0.418 16 I N 2.763 123.341 120.570 0.014 0.000 2.395 16 I HA 0.232 4.400 4.170 -0.004 0.000 0.289 16 I C 0.248 176.383 176.117 0.029 0.000 1.023 16 I CA -0.193 61.092 61.300 -0.025 0.000 1.350 16 I CB 0.412 38.426 38.000 0.023 0.000 1.409 16 I HN 0.357 nan 8.210 nan 0.000 0.507 17 I N 4.346 124.924 120.570 0.013 0.000 2.910 17 I HA 0.586 4.754 4.170 -0.004 0.000 0.310 17 I C -1.281 174.853 176.117 0.028 0.000 1.043 17 I CA -0.995 60.325 61.300 0.033 0.000 1.053 17 I CB 2.027 40.033 38.000 0.011 0.000 1.242 17 I HN 0.329 nan 8.210 nan 0.000 0.452 18 L N 3.849 125.094 121.223 0.037 0.000 2.322 18 L HA 0.643 4.981 4.340 -0.004 0.000 0.281 18 L C -0.906 175.892 176.870 -0.120 0.000 1.014 18 L CA -0.992 53.856 54.840 0.013 0.000 0.815 18 L CB 1.899 44.045 42.059 0.145 0.000 1.247 18 L HN 0.415 nan 8.230 nan 0.000 0.421 19 V N 3.129 122.996 119.914 -0.078 0.000 2.483 19 V HA 0.287 4.404 4.120 -0.004 0.000 0.297 19 V C -0.905 175.241 176.094 0.088 0.000 1.027 19 V CA -0.684 61.574 62.300 -0.070 0.000 0.855 19 V CB 1.932 33.773 31.823 0.029 0.000 0.995 19 V HN 0.491 nan 8.190 nan 0.000 0.424 20 Y N 4.738 124.935 120.300 -0.171 0.000 2.323 20 Y HA 0.359 4.907 4.550 -0.004 0.000 0.331 20 Y C 1.230 177.104 175.900 -0.043 0.000 1.092 20 Y CA -0.543 57.560 58.100 0.005 0.000 1.150 20 Y CB 1.414 39.870 38.460 -0.006 0.000 1.200 20 Y HN 0.838 nan 8.280 nan 0.000 0.472 21 D N 1.947 121.950 120.400 -0.663 0.000 2.165 21 D HA 0.046 4.684 4.640 -0.004 0.000 0.213 21 D C -0.341 175.626 176.300 -0.554 0.000 0.983 21 D CA 1.233 54.820 54.000 -0.688 0.000 0.881 21 D CB -0.337 39.969 40.800 -0.824 0.000 1.028 21 D HN 0.440 nan 8.370 nan 0.000 0.457 22 S N -1.850 113.403 115.700 -0.745 0.000 2.622 22 S HA 0.167 4.635 4.470 -0.004 0.000 0.275 22 S C -0.501 174.020 174.600 -0.132 0.000 1.112 22 S CA -0.580 57.457 58.200 -0.272 0.000 0.837 22 S CB 1.084 64.213 63.200 -0.119 0.000 1.082 22 S HN -0.051 nan 8.310 nan 0.000 0.456 23 D N 1.050 121.545 120.400 0.158 0.000 2.218 23 D HA -0.019 4.618 4.640 -0.004 0.000 0.204 23 D C 1.199 177.532 176.300 0.056 0.000 0.976 23 D CA 1.499 55.599 54.000 0.166 0.000 0.853 23 D CB -0.054 40.841 40.800 0.158 0.000 0.939 23 D HN 0.698 nan 8.370 nan 0.000 0.481 24 E N -0.275 119.934 120.200 0.015 0.000 2.442 24 E HA 0.076 4.424 4.350 -0.004 0.000 0.195 24 E C 1.605 178.184 176.600 -0.034 0.000 1.030 24 E CA 0.137 56.534 56.400 -0.005 0.000 0.869 24 E CB 0.531 30.229 29.700 -0.003 0.000 0.857 24 E HN 0.143 nan 8.360 nan 0.000 0.505 25 R N 0.326 120.781 120.500 -0.075 0.000 1.752 25 R HA 0.192 4.530 4.340 -0.004 0.000 0.123 25 R C 1.201 177.446 176.300 -0.091 0.000 1.996 25 R CA 0.123 56.164 56.100 -0.098 0.000 1.800 25 R CB 0.125 30.334 30.300 -0.151 0.000 1.356 25 R HN -0.069 nan 8.270 nan 0.000 0.507 26 E N -0.416 119.709 120.200 -0.124 0.000 2.299 26 E HA 0.107 4.455 4.350 -0.004 0.000 0.193 26 E C 0.456 177.022 176.600 -0.056 0.000 0.998 26 E CA 0.557 56.913 56.400 -0.074 0.000 0.851 26 E CB 0.358 30.030 29.700 -0.047 0.000 0.795 26 E HN 0.835 nan 8.360 nan 0.000 0.492 27 G N 2.041 110.759 108.800 -0.136 0.000 2.198 27 G HA2 -0.315 3.643 3.960 -0.004 0.000 0.260 27 G HA3 -0.315 3.643 3.960 -0.004 0.000 0.260 27 G C -0.216 174.736 174.900 0.087 0.000 1.025 27 G CA 0.550 45.636 45.100 -0.023 0.000 0.769 27 G HN 0.273 nan 8.290 nan 0.000 0.507 28 E N -0.329 119.846 120.200 -0.041 0.000 2.221 28 E HA 0.599 4.947 4.350 -0.004 0.000 0.268 28 E C -0.375 176.324 176.600 0.164 0.000 0.933 28 E CA -0.559 55.897 56.400 0.093 0.000 0.809 28 E CB 1.412 31.136 29.700 0.041 0.000 1.190 28 E HN 0.117 nan 8.360 nan 0.000 0.406 29 T N 1.829 116.482 114.554 0.165 0.000 2.797 29 T HA 0.334 4.682 4.350 -0.004 0.000 0.279 29 T C -0.988 173.641 174.700 -0.118 0.000 0.991 29 T CA -0.836 61.352 62.100 0.145 0.000 0.979 29 T CB 0.919 69.930 68.868 0.239 0.000 0.943 29 T HN 0.256 nan 8.240 nan 0.000 0.444 30 D N 2.146 122.379 120.400 -0.278 0.000 2.185 30 D HA 0.417 5.055 4.640 -0.004 0.000 0.247 30 D C 0.038 176.248 176.300 -0.149 0.000 1.027 30 D CA -0.495 53.312 54.000 -0.321 0.000 0.861 30 D CB 1.178 41.658 40.800 -0.533 0.000 1.202 30 D HN 0.368 nan 8.370 nan 0.000 0.453 31 M N 1.086 120.614 119.600 -0.120 0.000 2.233 31 M HA 0.370 4.848 4.480 -0.004 0.000 0.350 31 M C -0.644 175.610 176.300 -0.077 0.000 1.176 31 M CA -0.288 54.970 55.300 -0.071 0.000 1.150 31 M CB 1.073 33.634 32.600 -0.064 0.000 1.530 31 M HN 0.005 nan 8.290 nan 0.000 0.459 32 V N 3.368 123.246 119.914 -0.059 0.000 2.808 32 V HA 0.689 4.807 4.120 -0.004 0.000 0.308 32 V C -0.694 175.353 176.094 -0.079 0.000 1.099 32 V CA -0.856 61.407 62.300 -0.062 0.000 0.920 32 V CB 2.123 33.922 31.823 -0.040 0.000 1.014 32 V HN 0.726 nan 8.190 nan 0.000 0.425 33 V N 1.020 120.875 119.914 -0.098 0.000 3.007 33 V HA 0.997 5.115 4.120 -0.004 0.000 0.311 33 V C 0.085 176.153 176.094 -0.044 0.000 1.120 33 V CA -0.968 61.258 62.300 -0.123 0.000 0.980 33 V CB 1.895 33.517 31.823 -0.334 0.000 1.033 33 V HN 1.306 nan 8.190 nan 0.000 0.429 34 A N 2.299 125.137 122.820 0.030 0.000 2.451 34 A HA 0.486 4.804 4.320 -0.004 0.000 0.266 34 A C 1.298 178.857 177.584 -0.041 0.000 1.119 34 A CA 0.455 52.498 52.037 0.008 0.000 0.786 34 A CB 0.117 19.166 19.000 0.080 0.000 1.061 34 A HN 1.261 nan 8.150 nan 0.000 0.503 35 S N 1.493 117.150 115.700 -0.072 0.000 2.419 35 S HA -0.242 4.226 4.470 -0.004 0.000 0.235 35 S C 2.041 176.582 174.600 -0.097 0.000 1.019 35 S CA 1.756 59.923 58.200 -0.055 0.000 0.982 35 S CB -0.271 62.901 63.200 -0.047 0.000 0.789 35 S HN 0.953 nan 8.310 nan 0.000 0.490 36 Q N 0.095 119.736 119.800 -0.264 0.000 2.437 36 Q HA -0.008 4.330 4.340 -0.004 0.000 0.210 36 Q C 0.785 176.598 176.000 -0.311 0.000 0.972 36 Q CA 1.128 56.709 55.803 -0.370 0.000 0.903 36 Q CB -0.438 27.951 28.738 -0.582 0.000 0.967 36 Q HN 0.644 nan 8.270 nan 0.000 0.486 37 F N -0.007 119.974 119.950 0.052 0.000 2.654 37 F HA 0.327 4.852 4.527 -0.004 0.000 0.303 37 F C 0.477 176.385 175.800 0.181 0.000 1.099 37 F CA -1.343 56.713 58.000 0.093 0.000 1.270 37 F CB 0.721 39.778 39.000 0.094 0.000 1.024 37 F HN 0.013 nan 8.300 nan 0.000 0.548 38 I N 1.841 122.584 120.570 0.288 0.000 2.752 38 I HA 0.062 4.230 4.170 -0.004 0.000 0.287 38 I C 0.663 176.958 176.117 0.296 0.000 1.188 38 I CA 0.554 62.077 61.300 0.370 0.000 1.427 38 I CB 0.580 38.695 38.000 0.192 0.000 1.365 38 I HN 0.168 nan 8.210 nan 0.000 0.585 39 T N 3.516 118.232 114.554 0.270 0.000 2.901 39 T HA 0.545 4.893 4.350 -0.004 0.000 0.293 39 T C -2.251 172.466 174.700 0.028 0.000 1.084 39 T CA -1.562 60.549 62.100 0.018 0.000 1.008 39 T CB 1.618 70.361 68.868 -0.208 0.000 1.170 39 T HN 0.304 nan 8.240 nan 0.000 0.509 40 P HA -0.047 nan 4.420 nan 0.000 0.218 40 P C 1.337 178.647 177.300 0.017 0.000 1.148 40 P CA 0.922 64.045 63.100 0.038 0.000 0.822 40 P CB 0.169 31.887 31.700 0.031 0.000 0.784 41 E N -1.214 118.958 120.200 -0.046 0.000 2.110 41 E HA -0.250 4.097 4.350 -0.004 0.000 0.193 41 E C 1.763 178.365 176.600 0.003 0.000 0.988 41 E CA 1.007 57.375 56.400 -0.053 0.000 0.804 41 E CB -0.240 29.389 29.700 -0.118 0.000 0.745 41 E HN 0.329 nan 8.360 nan 0.000 0.458 42 H N 0.286 119.380 119.070 0.039 0.000 2.357 42 H HA -0.108 4.446 4.556 -0.004 0.000 0.301 42 H C 2.207 177.555 175.328 0.032 0.000 1.082 42 H CA 1.235 57.306 56.048 0.038 0.000 1.342 42 H CB -0.077 29.714 29.762 0.049 0.000 1.389 42 H HN 0.261 nan 8.280 nan 0.000 0.511 43 I N 0.695 121.366 120.570 0.168 0.000 2.226 43 I HA -0.229 3.939 4.170 -0.004 0.000 0.245 43 I C 2.655 178.815 176.117 0.071 0.000 1.100 43 I CA 0.955 62.317 61.300 0.104 0.000 1.374 43 I CB -0.864 37.191 38.000 0.091 0.000 1.057 43 I HN 0.182 nan 8.210 nan 0.000 0.413 44 R N 1.180 121.717 120.500 0.061 0.000 2.081 44 R HA -0.149 4.188 4.340 -0.004 0.000 0.235 44 R C 2.382 178.707 176.300 0.042 0.000 1.131 44 R CA 1.475 57.601 56.100 0.043 0.000 0.960 44 R CB -0.177 30.142 30.300 0.032 0.000 0.856 44 R HN 0.267 nan 8.270 nan 0.000 0.436 45 I N 0.434 121.037 120.570 0.055 0.000 2.226 45 I HA -0.306 3.862 4.170 -0.004 0.000 0.245 45 I C 2.432 178.567 176.117 0.030 0.000 1.100 45 I CA 1.327 62.657 61.300 0.050 0.000 1.374 45 I CB -0.155 37.890 38.000 0.074 0.000 1.057 45 I HN 0.287 nan 8.210 nan 0.000 0.413 46 M N 0.393 120.014 119.600 0.035 0.000 2.086 46 M HA -0.191 4.287 4.480 -0.004 0.000 0.261 46 M C 2.479 178.775 176.300 -0.006 0.000 1.067 46 M CA 1.793 57.094 55.300 0.002 0.000 1.116 46 M CB -0.499 32.108 32.600 0.011 0.000 1.348 46 M HN 0.243 nan 8.290 nan 0.000 0.407 47 R N 0.594 121.101 120.500 0.012 0.000 2.115 47 R HA -0.084 4.254 4.340 -0.004 0.000 0.230 47 R C 1.687 177.989 176.300 0.004 0.000 1.111 47 R CA 1.233 57.338 56.100 0.008 0.000 0.976 47 R CB -0.393 29.918 30.300 0.018 0.000 0.870 47 R HN 0.324 nan 8.270 nan 0.000 0.445 48 K N 0.250 120.656 120.400 0.010 0.000 2.098 48 K HA -0.007 4.311 4.320 -0.004 0.000 0.203 48 K C 0.992 177.594 176.600 0.004 0.000 1.051 48 K CA 1.330 57.625 56.287 0.014 0.000 0.957 48 K CB 0.205 32.721 32.500 0.027 0.000 0.738 48 K HN 0.134 nan 8.250 nan 0.000 0.447 49 D N -0.565 119.825 120.400 -0.016 0.000 2.389 49 D HA 0.108 4.745 4.640 -0.004 0.000 0.206 49 D C 1.099 177.293 176.300 -0.176 0.000 1.055 49 D CA 0.334 54.291 54.000 -0.070 0.000 0.856 49 D CB 0.711 41.483 40.800 -0.045 0.000 0.957 49 D HN 0.152 nan 8.370 nan 0.000 0.509 50 A N -0.350 122.394 122.820 -0.127 0.000 2.106 50 A HA 0.544 4.862 4.320 -0.004 0.000 0.218 50 A C 1.840 179.379 177.584 -0.075 0.000 1.718 50 A CA 1.224 53.183 52.037 -0.131 0.000 0.768 50 A CB -0.230 18.701 19.000 -0.115 0.000 1.321 50 A HN 0.195 nan 8.150 nan 0.000 0.567 51 G N -1.999 106.773 108.800 -0.047 0.000 2.213 51 G HA2 -0.003 3.955 3.960 -0.004 0.000 0.236 51 G HA3 -0.003 3.955 3.960 -0.004 0.000 0.236 51 G C 0.993 175.882 174.900 -0.018 0.000 0.991 51 G CA 0.638 45.722 45.100 -0.026 0.000 0.629 51 G HN 1.427 nan 8.290 nan 0.000 0.517 52 G N -0.388 108.396 108.800 -0.026 0.000 2.504 52 G HA2 0.585 4.543 3.960 -0.004 0.000 0.257 52 G HA3 0.585 4.543 3.960 -0.004 0.000 0.257 52 G C 0.420 175.322 174.900 0.002 0.000 1.451 52 G CA -0.584 44.507 45.100 -0.014 0.000 1.059 52 G HN 0.666 nan 8.290 nan 0.000 0.550 53 L N 0.132 121.368 121.223 0.021 0.000 2.371 53 L HA 0.325 4.663 4.340 -0.004 0.000 0.272 53 L C -0.082 176.806 176.870 0.030 0.000 1.124 53 L CA -0.188 54.679 54.840 0.045 0.000 0.816 53 L CB 1.196 43.319 42.059 0.106 0.000 1.129 53 L HN 0.245 nan 8.230 nan 0.000 0.448 54 I N 2.399 122.990 120.570 0.035 0.000 2.297 54 I HA 0.210 4.378 4.170 -0.004 0.000 0.291 54 I C -0.331 175.813 176.117 0.045 0.000 1.033 54 I CA -0.086 61.231 61.300 0.028 0.000 1.253 54 I CB 0.799 38.819 38.000 0.033 0.000 1.396 54 I HN 0.592 nan 8.210 nan 0.000 0.476 55 C N 3.721 123.041 119.300 0.034 0.000 2.562 55 C HA 0.653 5.111 4.460 -0.004 0.000 0.332 55 C C 0.366 175.368 174.990 0.020 0.000 1.201 55 C CA -0.444 58.602 59.018 0.047 0.000 1.803 55 C CB 1.984 29.757 27.740 0.055 0.000 2.328 55 C HN 0.627 nan 8.230 nan 0.000 0.500 56 T N 1.896 116.463 114.554 0.022 0.000 2.815 56 T HA 0.631 4.979 4.350 -0.004 0.000 0.289 56 T C -0.263 174.427 174.700 -0.016 0.000 1.000 56 T CA -0.016 62.084 62.100 -0.000 0.000 0.958 56 T CB 1.219 70.090 68.868 0.004 0.000 0.944 56 T HN 0.911 nan 8.240 nan 0.000 0.442 57 A N 3.794 126.596 122.820 -0.030 0.000 2.290 57 A HA 0.807 5.124 4.320 -0.004 0.000 0.310 57 A C -0.858 176.698 177.584 -0.048 0.000 1.202 57 A CA -0.514 51.497 52.037 -0.043 0.000 0.837 57 A CB 0.194 19.165 19.000 -0.047 0.000 1.139 57 A HN 0.686 nan 8.150 nan 0.000 0.509 58 L N 2.515 123.701 121.223 -0.063 0.000 2.365 58 L HA 0.339 4.677 4.340 -0.004 0.000 0.273 58 L C 0.547 177.395 176.870 -0.037 0.000 1.000 58 L CA -0.494 54.316 54.840 -0.050 0.000 0.819 58 L CB 1.462 43.469 42.059 -0.087 0.000 1.284 58 L HN 0.814 nan 8.230 nan 0.000 0.418 59 H N 5.294 124.313 119.070 -0.085 0.000 3.038 59 H HA 0.017 4.571 4.556 -0.004 0.000 0.338 59 H C -1.669 173.599 175.328 -0.099 0.000 1.041 59 H CA -0.743 55.259 56.048 -0.076 0.000 1.394 59 H CB 1.424 31.157 29.762 -0.050 0.000 1.357 59 H HN 0.420 nan 8.280 nan 0.000 0.600 60 P HA -0.174 nan 4.420 nan 0.000 0.217 60 P C 0.795 178.116 177.300 0.034 0.000 1.148 60 P CA 1.221 64.268 63.100 -0.088 0.000 0.828 60 P CB 0.435 32.050 31.700 -0.142 0.000 0.783 61 D N -0.154 120.416 120.400 0.284 0.000 2.144 61 D HA -0.087 4.551 4.640 -0.004 0.000 0.199 61 D C 2.144 178.395 176.300 -0.083 0.000 0.984 61 D CA 0.869 54.910 54.000 0.068 0.000 0.834 61 D CB -0.647 40.160 40.800 0.011 0.000 0.955 61 D HN 0.268 nan 8.370 nan 0.000 0.465 62 I N 0.285 120.833 120.570 -0.037 0.000 2.286 62 I HA -0.238 3.929 4.170 -0.004 0.000 0.245 62 I C 2.308 178.307 176.117 -0.196 0.000 1.104 62 I CA 0.553 61.787 61.300 -0.109 0.000 1.397 62 I CB -0.149 37.840 38.000 -0.018 0.000 1.072 62 I HN 0.048 nan 8.210 nan 0.000 0.417 63 C N 0.794 119.992 119.300 -0.170 0.000 2.422 63 C HA -0.146 4.311 4.460 -0.004 0.000 0.279 63 C C 2.476 177.328 174.990 -0.230 0.000 1.305 63 C CA 1.190 60.073 59.018 -0.225 0.000 1.757 63 C CB -1.774 25.822 27.740 -0.240 0.000 1.962 63 C HN 0.549 nan 8.230 nan 0.000 0.499 64 N N 0.361 118.938 118.700 -0.204 0.000 2.270 64 N HA -0.094 4.644 4.740 -0.004 0.000 0.181 64 N C 1.742 177.099 175.510 -0.255 0.000 1.016 64 N CA 0.819 53.755 53.050 -0.191 0.000 0.870 64 N CB -0.064 38.337 38.487 -0.143 0.000 0.979 64 N HN 0.567 nan 8.380 nan 0.000 0.431 65 K N 0.435 120.599 120.400 -0.393 0.000 2.288 65 K HA 0.038 4.356 4.320 -0.004 0.000 0.201 65 K C 1.368 177.690 176.600 -0.463 0.000 1.048 65 K CA 0.649 56.562 56.287 -0.624 0.000 0.956 65 K CB 0.173 31.847 32.500 -1.377 0.000 0.746 65 K HN 0.217 nan 8.250 nan 0.000 0.461 66 L N -0.825 120.192 121.223 -0.342 0.000 2.513 66 L HA 0.158 4.496 4.340 -0.004 0.000 0.222 66 L C 1.092 177.854 176.870 -0.181 0.000 1.096 66 L CA 0.282 54.959 54.840 -0.272 0.000 0.857 66 L CB 0.214 41.958 42.059 -0.525 0.000 1.026 66 L HN 0.346 nan 8.230 nan 0.000 0.469 67 G N 1.249 109.946 108.800 -0.173 0.000 2.147 67 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.244 67 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.244 67 G C -0.096 174.744 174.900 -0.099 0.000 1.005 67 G CA -0.235 44.800 45.100 -0.109 0.000 0.713 67 G HN 0.148 nan 8.290 nan 0.000 0.515 68 I N 2.908 123.385 120.570 -0.154 0.000 2.352 68 I HA 0.412 4.580 4.170 -0.004 0.000 0.290 68 I C -0.927 175.088 176.117 -0.170 0.000 1.036 68 I CA -2.683 58.538 61.300 -0.132 0.000 1.336 68 I CB 1.097 38.992 38.000 -0.175 0.000 1.407 68 I HN 0.042 nan 8.210 nan 0.000 0.497 69 P HA 0.351 nan 4.420 nan 0.000 0.286 69 P C -0.664 176.565 177.300 -0.119 0.000 1.292 69 P CA -0.655 62.368 63.100 -0.127 0.000 0.842 69 P CB 0.826 32.514 31.700 -0.020 0.000 1.207 70 F N 0.307 120.265 119.950 0.013 0.000 2.471 70 F HA 0.075 4.599 4.527 -0.005 0.000 0.353 70 F C 2.333 178.161 175.800 0.047 0.000 1.113 70 F CA -0.430 57.587 58.000 0.029 0.000 1.262 70 F CB 0.474 39.487 39.000 0.023 0.000 1.146 70 F HN 0.230 nan 8.300 nan 0.000 0.578 71 M N 3.484 123.246 119.600 0.269 0.000 2.202 71 M HA -0.129 4.349 4.480 -0.004 0.000 0.262 71 M C 1.881 178.274 176.300 0.156 0.000 1.063 71 M CA 1.795 57.194 55.300 0.165 0.000 1.097 71 M CB -0.631 32.045 32.600 0.127 0.000 1.382 71 M HN 0.494 nan 8.290 nan 0.000 0.413 72 V N -2.267 117.748 119.914 0.169 0.000 2.469 72 V HA -0.219 3.899 4.120 -0.004 0.000 0.251 72 V C 1.707 177.909 176.094 0.179 0.000 1.064 72 V CA 2.254 64.625 62.300 0.119 0.000 1.066 72 V CB -1.462 30.376 31.823 0.025 0.000 0.667 72 V HN 0.352 nan 8.190 nan 0.000 0.461 73 D N 0.390 120.912 120.400 0.203 0.000 2.194 73 D HA 0.057 4.695 4.640 -0.004 0.000 0.204 73 D C 2.161 178.577 176.300 0.194 0.000 0.964 73 D CA 1.401 55.523 54.000 0.203 0.000 0.846 73 D CB -0.041 40.879 40.800 0.201 0.000 0.962 73 D HN 0.504 nan 8.370 nan 0.000 0.490 74 I N 0.725 121.393 120.570 0.163 0.000 2.202 74 I HA -0.225 3.942 4.170 -0.004 0.000 0.242 74 I C 2.371 178.612 176.117 0.207 0.000 1.091 74 I CA 0.751 62.142 61.300 0.152 0.000 1.368 74 I CB -0.118 37.943 38.000 0.103 0.000 1.058 74 I HN -0.039 nan 8.210 nan 0.000 0.410 75 L N 0.250 121.577 121.223 0.174 0.000 2.046 75 L HA -0.226 4.112 4.340 -0.004 0.000 0.208 75 L C 2.595 179.592 176.870 0.212 0.000 1.077 75 L CA 1.505 56.449 54.840 0.174 0.000 0.747 75 L CB -0.712 41.424 42.059 0.129 0.000 0.896 75 L HN 0.330 nan 8.230 nan 0.000 0.432 76 E N 0.342 120.682 120.200 0.234 0.000 2.077 76 E HA -0.281 4.066 4.350 -0.004 0.000 0.193 76 E C 2.179 178.890 176.600 0.185 0.000 0.989 76 E CA 1.393 57.919 56.400 0.210 0.000 0.800 76 E CB -0.140 29.689 29.700 0.216 0.000 0.746 76 E HN 0.381 nan 8.360 nan 0.000 0.452 77 F N 0.867 120.873 119.950 0.093 0.000 2.146 77 F HA -0.056 4.468 4.527 -0.005 0.000 0.298 77 F C 2.047 177.898 175.800 0.085 0.000 1.096 77 F CA 1.546 59.591 58.000 0.074 0.000 1.275 77 F CB -0.269 38.775 39.000 0.073 0.000 1.008 77 F HN 0.090 nan 8.300 nan 0.000 0.480 78 A N -0.421 122.581 122.820 0.304 0.000 2.119 78 A HA -0.086 4.231 4.320 -0.004 0.000 0.217 78 A C 2.197 179.889 177.584 0.179 0.000 1.153 78 A CA 1.211 53.413 52.037 0.276 0.000 0.692 78 A CB -1.262 17.984 19.000 0.409 0.000 0.799 78 A HN 0.491 nan 8.150 nan 0.000 0.458 79 S N -0.151 115.620 115.700 0.117 0.000 2.500 79 S HA -0.238 4.230 4.470 -0.004 0.000 0.239 79 S C 1.655 176.238 174.600 -0.028 0.000 0.989 79 S CA 1.290 59.539 58.200 0.081 0.000 0.951 79 S CB -0.515 62.728 63.200 0.071 0.000 0.759 79 S HN 0.724 nan 8.310 nan 0.000 0.523 80 Q N 0.867 120.590 119.800 -0.128 0.000 2.119 80 Q HA -0.009 4.328 4.340 -0.004 0.000 0.201 80 Q C 2.232 178.104 176.000 -0.212 0.000 0.972 80 Q CA 1.423 57.107 55.803 -0.198 0.000 0.847 80 Q CB -0.149 28.391 28.738 -0.329 0.000 0.903 80 Q HN 0.713 nan 8.270 nan 0.000 0.433 81 K N 0.102 120.332 120.400 -0.283 0.000 2.172 81 K HA 0.051 4.369 4.320 -0.004 0.000 0.203 81 K C -0.276 175.991 176.600 -0.555 0.000 1.040 81 K CA 0.179 56.163 56.287 -0.505 0.000 0.974 81 K CB 0.437 32.454 32.500 -0.805 0.000 0.857 81 K HN -0.027 nan 8.250 nan 0.000 0.464 82 F N 2.417 122.359 119.950 -0.012 0.000 2.309 82 F HA 0.324 4.850 4.527 -0.003 0.000 0.366 82 F C 0.690 176.490 175.800 -0.000 0.000 1.104 82 F CA -0.680 57.320 58.000 -0.000 0.000 1.179 82 F CB 1.253 40.260 39.000 0.012 0.000 1.437 82 F HN -0.129 nan 8.300 nan 0.000 0.528 83 K N 0.735 121.189 120.400 0.090 0.000 2.360 83 K HA -0.108 4.210 4.320 -0.004 0.000 0.201 83 K C 2.045 178.692 176.600 0.078 0.000 1.046 83 K CA 0.642 56.964 56.287 0.058 0.000 0.945 83 K CB 0.019 32.529 32.500 0.017 0.000 0.750 83 K HN 0.537 nan 8.250 nan 0.000 0.464 84 V N 1.714 121.690 119.914 0.103 0.000 2.515 84 V HA -0.194 3.923 4.120 -0.004 0.000 0.250 84 V C 1.834 177.979 176.094 0.085 0.000 1.058 84 V CA 1.361 63.709 62.300 0.080 0.000 1.064 84 V CB -0.230 31.636 31.823 0.070 0.000 0.675 84 V HN 0.290 nan 8.190 nan 0.000 0.461 85 L N -0.233 121.057 121.223 0.112 0.000 2.127 85 L HA -0.211 4.127 4.340 -0.004 0.000 0.211 85 L C 2.703 179.652 176.870 0.131 0.000 1.089 85 L CA 2.140 57.049 54.840 0.115 0.000 0.757 85 L CB -0.673 41.473 42.059 0.144 0.000 0.899 85 L HN 0.319 nan 8.230 nan 0.000 0.434 86 R N 0.581 121.146 120.500 0.109 0.000 2.073 86 R HA -0.147 4.190 4.340 -0.004 0.000 0.229 86 R C 2.068 178.434 176.300 0.109 0.000 1.120 86 R CA 1.296 57.454 56.100 0.098 0.000 0.967 86 R CB -0.007 30.316 30.300 0.039 0.000 0.862 86 R HN 0.393 nan 8.270 nan 0.000 0.436 87 E N 0.205 120.454 120.200 0.082 0.000 2.265 87 E HA -0.157 4.191 4.350 -0.004 0.000 0.196 87 E C 1.277 177.927 176.600 0.083 0.000 0.996 87 E CA 0.835 57.277 56.400 0.071 0.000 0.832 87 E CB 0.076 29.806 29.700 0.050 0.000 0.756 87 E HN 0.382 nan 8.360 nan 0.000 0.491 88 L N 0.464 121.742 121.223 0.092 0.000 2.653 88 L HA 0.129 4.466 4.340 -0.004 0.000 0.231 88 L C 0.324 177.243 176.870 0.083 0.000 1.153 88 L CA -0.592 54.289 54.840 0.069 0.000 0.933 88 L CB -0.145 41.939 42.059 0.041 0.000 1.175 88 L HN 0.097 nan 8.230 nan 0.000 0.473 89 Y N 3.314 123.627 120.300 0.021 0.000 2.702 89 Y HA 0.011 4.558 4.550 -0.005 0.000 0.336 89 Y C -1.682 174.229 175.900 0.018 0.000 1.235 89 Y CA -1.680 56.433 58.100 0.022 0.000 1.492 89 Y CB 0.548 39.021 38.460 0.021 0.000 1.308 89 Y HN -0.024 nan 8.280 nan 0.000 0.589 90 P HA 0.120 nan 4.420 nan 0.000 0.214 90 P C -0.638 176.480 177.300 -0.303 0.000 1.807 90 P CA -0.038 62.825 63.100 -0.394 0.000 0.921 90 P CB -0.632 30.838 31.700 -0.383 0.000 1.835 91 N N -0.319 118.386 118.700 0.007 0.000 2.571 91 N HA -0.124 4.614 4.740 -0.004 0.000 0.189 91 N C 0.439 176.006 175.510 0.095 0.000 1.154 91 N CA 0.490 53.673 53.050 0.223 0.000 0.907 91 N CB -0.534 38.166 38.487 0.356 0.000 0.977 91 N HN 0.122 nan 8.380 nan 0.000 0.449 92 D N -0.684 119.734 120.400 0.029 0.000 2.440 92 D HA 0.089 4.726 4.640 -0.004 0.000 0.216 92 D C -0.182 176.117 176.300 -0.001 0.000 1.150 92 D CA -0.407 53.605 54.000 0.020 0.000 0.832 92 D CB 0.146 40.956 40.800 0.018 0.000 0.992 92 D HN 0.131 nan 8.370 nan 0.000 0.502 93 I N 1.763 122.320 120.570 -0.022 0.000 2.385 93 I HA 0.316 4.484 4.170 -0.004 0.000 0.294 93 I C -2.053 174.053 176.117 -0.018 0.000 0.988 93 I CA -2.343 58.934 61.300 -0.038 0.000 1.265 93 I CB 0.806 38.757 38.000 -0.082 0.000 1.388 93 I HN -0.284 nan 8.210 nan 0.000 0.480 94 P HA -0.002 nan 4.420 nan 0.000 0.266 94 P C 0.711 178.020 177.300 0.014 0.000 1.195 94 P CA 0.088 63.198 63.100 0.016 0.000 0.768 94 P CB 0.503 32.203 31.700 0.000 0.000 0.838 95 Y N 2.421 122.694 120.300 -0.045 0.000 2.139 95 Y HA -0.338 4.210 4.550 -0.003 0.000 0.282 95 Y C 1.679 177.536 175.900 -0.073 0.000 1.179 95 Y CA 1.937 60.003 58.100 -0.057 0.000 1.161 95 Y CB -0.226 38.207 38.460 -0.044 0.000 0.970 95 Y HN 0.349 nan 8.280 nan 0.000 0.511 96 D N -0.033 120.343 120.400 -0.041 0.000 2.263 96 D HA -0.140 4.498 4.640 -0.004 0.000 0.208 96 D C 1.263 177.453 176.300 -0.183 0.000 0.971 96 D CA 1.532 55.467 54.000 -0.109 0.000 0.867 96 D CB -0.117 40.665 40.800 -0.029 0.000 0.929 96 D HN 0.607 nan 8.370 nan 0.000 0.492 97 E N -0.128 119.969 120.200 -0.171 0.000 2.501 97 E HA 0.035 4.383 4.350 -0.004 0.000 0.201 97 E C 0.340 176.816 176.600 -0.207 0.000 1.016 97 E CA -0.294 56.006 56.400 -0.166 0.000 0.920 97 E CB 0.503 30.137 29.700 -0.110 0.000 1.023 97 E HN 0.105 nan 8.360 nan 0.000 0.474 98 K N 2.056 122.281 120.400 -0.291 0.000 2.524 98 K HA -0.010 4.308 4.320 -0.004 0.000 0.279 98 K C 0.149 176.571 176.600 -0.296 0.000 0.993 98 K CA 0.083 56.178 56.287 -0.320 0.000 1.030 98 K CB 0.630 32.838 32.500 -0.487 0.000 0.891 98 K HN -0.098 nan 8.250 nan 0.000 0.488 99 S N 2.028 117.588 115.700 -0.234 0.000 2.558 99 S HA -0.040 4.427 4.470 -0.004 0.000 0.288 99 S C 0.885 175.378 174.600 -0.177 0.000 1.318 99 S CA 0.129 58.212 58.200 -0.195 0.000 1.056 99 S CB 0.386 63.571 63.200 -0.025 0.000 0.853 99 S HN 0.719 nan 8.310 nan 0.000 0.505 100 S N 4.041 119.639 115.700 -0.170 0.000 2.557 100 S HA 0.293 4.761 4.470 -0.004 0.000 0.223 100 S C 0.068 174.756 174.600 0.147 0.000 0.969 100 S CA -0.524 57.712 58.200 0.060 0.000 0.927 100 S CB -0.304 62.874 63.200 -0.038 0.000 0.806 100 S HN 0.520 nan 8.310 nan 0.000 0.489 101 F N 2.835 122.854 119.950 0.116 0.000 2.608 101 F HA 0.451 4.978 4.527 -0.000 0.000 0.380 101 F C 1.245 177.116 175.800 0.118 0.000 1.083 101 F CA -0.161 57.889 58.000 0.082 0.000 1.266 101 F CB 0.657 39.680 39.000 0.039 0.000 1.076 101 F HN 0.214 nan 8.300 nan 0.000 0.574 102 S N 3.539 119.405 115.700 0.277 0.000 3.012 102 S HA 0.699 5.166 4.470 -0.004 0.000 0.254 102 S C -0.033 174.625 174.600 0.097 0.000 1.030 102 S CA -0.753 57.522 58.200 0.124 0.000 1.053 102 S CB 0.218 63.419 63.200 0.001 0.000 1.286 102 S HN 0.439 nan 8.310 nan 0.000 0.633 103 I N 1.015 121.618 120.570 0.056 0.000 3.156 103 I HA 0.567 4.735 4.170 -0.004 0.000 0.306 103 I C 0.007 176.149 176.117 0.042 0.000 1.048 103 I CA -0.602 60.724 61.300 0.043 0.000 1.207 103 I CB 0.936 38.970 38.000 0.056 0.000 1.456 103 I HN 0.607 nan 8.210 nan 0.000 0.616 104 T N 2.187 116.755 114.554 0.022 0.000 2.888 104 T HA 0.768 5.116 4.350 -0.004 0.000 0.284 104 T C -0.337 174.387 174.700 0.040 0.000 1.017 104 T CA -0.704 61.411 62.100 0.025 0.000 1.022 104 T CB 1.697 70.561 68.868 -0.005 0.000 1.013 104 T HN 0.756 nan 8.240 nan 0.000 0.465 105 I N -0.826 119.782 120.570 0.064 0.000 3.095 105 I HA 0.749 4.916 4.170 -0.004 0.000 0.310 105 I C -1.535 174.675 176.117 0.154 0.000 1.196 105 I CA -1.275 60.082 61.300 0.095 0.000 0.985 105 I CB 2.608 40.665 38.000 0.094 0.000 1.250 105 I HN 0.444 nan 8.210 nan 0.000 0.446 106 N N 0.770 119.589 118.700 0.198 0.000 2.235 106 N HA 0.349 5.087 4.740 -0.004 0.000 0.293 106 N C -1.519 174.164 175.510 0.288 0.000 1.083 106 N CA -0.638 52.548 53.050 0.226 0.000 0.801 106 N CB 1.825 40.383 38.487 0.118 0.000 1.559 106 N HN 0.798 nan 8.380 nan 0.000 0.472 107 H N 0.537 119.715 119.070 0.180 0.000 2.732 107 H HA 0.170 4.724 4.556 -0.004 0.000 0.351 107 H C 1.143 176.420 175.328 -0.086 0.000 1.090 107 H CA 0.336 56.255 56.048 -0.214 0.000 1.431 107 H CB 0.956 30.613 29.762 -0.175 0.000 1.447 107 H HN 0.410 nan 8.280 nan 0.000 0.582 108 R N 2.235 122.485 120.500 -0.418 0.000 2.193 108 R HA -0.082 4.255 4.340 -0.004 0.000 0.229 108 R C 1.212 177.557 176.300 0.076 0.000 1.110 108 R CA 0.874 56.893 56.100 -0.135 0.000 0.988 108 R CB 0.161 30.328 30.300 -0.220 0.000 0.871 108 R HN 0.537 nan 8.270 nan 0.000 0.458 109 K N 0.455 121.068 120.400 0.354 0.000 2.459 109 K HA 0.003 4.320 4.320 -0.004 0.000 0.193 109 K C 0.927 177.563 176.600 0.059 0.000 1.030 109 K CA 0.533 56.942 56.287 0.203 0.000 1.026 109 K CB 0.069 32.694 32.500 0.208 0.000 0.809 109 K HN 0.276 nan 8.250 nan 0.000 0.504 110 T N -2.115 112.517 114.554 0.131 0.000 2.849 110 T HA 0.235 4.582 4.350 -0.004 0.000 0.284 110 T C 0.875 175.663 174.700 0.147 0.000 1.004 110 T CA -0.734 61.416 62.100 0.084 0.000 1.021 110 T CB 0.830 69.783 68.868 0.142 0.000 1.013 110 T HN -0.021 nan 8.240 nan 0.000 0.527 111 F N 1.101 121.036 119.950 -0.024 0.000 2.350 111 F HA 0.145 4.672 4.527 -0.001 0.000 0.253 111 F C 2.687 178.486 175.800 -0.002 0.000 1.088 111 F CA 1.546 59.534 58.000 -0.019 0.000 1.037 111 F CB -0.780 38.201 39.000 -0.031 0.000 1.107 111 F HN 0.746 nan 8.300 nan 0.000 0.603 112 T N -2.115 112.255 114.554 -0.307 0.000 3.043 112 T HA 0.277 4.625 4.350 -0.004 0.000 0.263 112 T C 1.733 176.363 174.700 -0.117 0.000 1.094 112 T CA 0.889 62.783 62.100 -0.345 0.000 1.127 112 T CB -0.367 68.336 68.868 -0.274 0.000 0.905 112 T HN 0.995 nan 8.240 nan 0.000 0.490 113 G N 0.882 109.673 108.800 -0.014 0.000 2.225 113 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.254 113 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.254 113 G C 0.593 175.523 174.900 0.050 0.000 0.988 113 G CA 0.304 45.429 45.100 0.041 0.000 0.625 113 G HN 0.575 nan 8.290 nan 0.000 0.527 114 I N 2.387 122.972 120.570 0.026 0.000 3.427 114 I HA 0.264 4.432 4.170 -0.004 0.000 0.288 114 I C 1.904 178.048 176.117 0.044 0.000 1.249 114 I CA 1.494 62.812 61.300 0.031 0.000 1.421 114 I CB -0.190 37.815 38.000 0.008 0.000 1.086 114 I HN 0.434 nan 8.210 nan 0.000 0.448 115 T N -1.667 112.918 114.554 0.052 0.000 2.855 115 T HA -0.005 4.343 4.350 -0.004 0.000 0.314 115 T C 1.050 175.787 174.700 0.061 0.000 1.077 115 T CA -0.148 61.984 62.100 0.053 0.000 1.095 115 T CB 0.476 69.378 68.868 0.055 0.000 0.987 115 T HN 0.164 nan 8.240 nan 0.000 0.546 116 D N 1.296 121.728 120.400 0.054 0.000 2.123 116 D HA -0.130 4.508 4.640 -0.004 0.000 0.196 116 D C 1.970 178.314 176.300 0.074 0.000 0.992 116 D CA 1.201 55.237 54.000 0.061 0.000 0.833 116 D CB -0.341 40.488 40.800 0.048 0.000 0.954 116 D HN 0.538 nan 8.370 nan 0.000 0.455 117 N N 1.053 119.790 118.700 0.061 0.000 2.084 117 N HA -0.130 4.607 4.740 -0.004 0.000 0.190 117 N C 1.344 176.916 175.510 0.103 0.000 1.030 117 N CA 0.989 54.078 53.050 0.065 0.000 0.849 117 N CB -0.385 38.115 38.487 0.023 0.000 1.012 117 N HN 0.194 nan 8.380 nan 0.000 0.423 118 D N 0.659 121.113 120.400 0.091 0.000 2.097 118 D HA -0.074 4.564 4.640 -0.004 0.000 0.195 118 D C 2.099 178.514 176.300 0.191 0.000 0.989 118 D CA 0.880 54.958 54.000 0.131 0.000 0.827 118 D CB -0.144 40.718 40.800 0.103 0.000 0.966 118 D HN 0.258 nan 8.370 nan 0.000 0.456 119 R N 0.465 121.053 120.500 0.146 0.000 2.075 119 R HA 0.010 4.348 4.340 -0.004 0.000 0.232 119 R C 2.260 178.657 176.300 0.162 0.000 1.126 119 R CA 1.139 57.327 56.100 0.147 0.000 0.963 119 R CB -0.280 30.085 30.300 0.108 0.000 0.858 119 R HN 0.102 nan 8.270 nan 0.000 0.435 120 A N 0.743 123.656 122.820 0.156 0.000 1.933 120 A HA -0.189 4.129 4.320 -0.004 0.000 0.218 120 A C 1.935 179.625 177.584 0.176 0.000 1.175 120 A CA 1.058 53.187 52.037 0.153 0.000 0.628 120 A CB -0.566 18.517 19.000 0.138 0.000 0.814 120 A HN 0.343 nan 8.150 nan 0.000 0.444 121 F N 1.123 121.102 119.950 0.048 0.000 2.113 121 F HA -0.129 4.395 4.527 -0.004 0.000 0.297 121 F C 2.537 178.371 175.800 0.056 0.000 1.103 121 F CA 2.260 60.266 58.000 0.010 0.000 1.248 121 F CB -0.672 38.305 39.000 -0.038 0.000 0.999 121 F HN 0.197 nan 8.300 nan 0.000 0.475 122 T N 1.497 116.213 114.554 0.270 0.000 2.665 122 T HA -0.235 4.113 4.350 -0.004 0.000 0.268 122 T C 2.089 176.959 174.700 0.283 0.000 1.035 122 T CA 2.249 64.551 62.100 0.335 0.000 1.151 122 T CB -0.528 68.563 68.868 0.372 0.000 0.862 122 T HN 0.264 nan 8.240 nan 0.000 0.438 123 I N 0.443 121.113 120.570 0.167 0.000 2.202 123 I HA -0.133 4.035 4.170 -0.004 0.000 0.242 123 I C 2.611 178.759 176.117 0.051 0.000 1.091 123 I CA 1.252 62.614 61.300 0.103 0.000 1.368 123 I CB -0.286 37.764 38.000 0.083 0.000 1.058 123 I HN 0.159 nan 8.210 nan 0.000 0.410 124 K N 0.977 121.383 120.400 0.009 0.000 2.097 124 K HA -0.176 4.142 4.320 -0.004 0.000 0.206 124 K C 2.153 178.698 176.600 -0.091 0.000 1.049 124 K CA 1.181 57.442 56.287 -0.044 0.000 0.933 124 K CB 0.153 32.625 32.500 -0.047 0.000 0.717 124 K HN 0.037 nan 8.250 nan 0.000 0.442 125 K N 0.739 121.034 120.400 -0.174 0.000 2.097 125 K HA -0.136 4.182 4.320 -0.004 0.000 0.205 125 K C 2.066 178.788 176.600 0.203 0.000 1.050 125 K CA 0.729 56.934 56.287 -0.136 0.000 0.938 125 K CB -0.352 31.903 32.500 -0.408 0.000 0.718 125 K HN 0.172 nan 8.250 nan 0.000 0.442 126 L N 1.073 122.485 121.223 0.316 0.000 2.056 126 L HA -0.045 4.293 4.340 -0.004 0.000 0.207 126 L C 2.148 179.034 176.870 0.027 0.000 1.078 126 L CA 1.833 56.774 54.840 0.168 0.000 0.749 126 L CB -0.743 41.287 42.059 -0.048 0.000 0.901 126 L HN 0.117 nan 8.230 nan 0.000 0.433 127 A N -0.917 121.898 122.820 -0.009 0.000 1.972 127 A HA -0.238 4.080 4.320 -0.004 0.000 0.219 127 A C 2.309 179.850 177.584 -0.072 0.000 1.169 127 A CA 1.656 53.657 52.037 -0.060 0.000 0.635 127 A CB -0.674 18.273 19.000 -0.089 0.000 0.810 127 A HN 0.638 nan 8.150 nan 0.000 0.446 128 E N -0.098 120.069 120.200 -0.054 0.000 2.031 128 E HA -0.200 4.148 4.350 -0.004 0.000 0.193 128 E C 2.022 178.580 176.600 -0.069 0.000 0.994 128 E CA 1.297 57.659 56.400 -0.063 0.000 0.800 128 E CB -0.270 29.394 29.700 -0.060 0.000 0.752 128 E HN 0.584 nan 8.360 nan 0.000 0.447 129 L N 0.673 121.880 121.223 -0.027 0.000 2.043 129 L HA -0.192 4.146 4.340 -0.004 0.000 0.212 129 L C 2.350 179.081 176.870 -0.232 0.000 1.075 129 L CA 1.262 56.067 54.840 -0.059 0.000 0.752 129 L CB -0.148 41.971 42.059 0.100 0.000 0.891 129 L HN 0.083 nan 8.230 nan 0.000 0.432 130 V N -0.015 119.785 119.914 -0.189 0.000 2.323 130 V HA -0.283 3.835 4.120 -0.004 0.000 0.244 130 V C 2.570 178.530 176.094 -0.222 0.000 1.041 130 V CA 2.127 64.282 62.300 -0.243 0.000 1.025 130 V CB -0.580 31.210 31.823 -0.055 0.000 0.656 130 V HN 0.475 nan 8.190 nan 0.000 0.451 131 K N 0.137 120.452 120.400 -0.143 0.000 2.103 131 K HA -0.219 4.099 4.320 -0.004 0.000 0.207 131 K C 1.954 178.477 176.600 -0.128 0.000 1.048 131 K CA 1.829 58.049 56.287 -0.112 0.000 0.930 131 K CB -0.080 32.362 32.500 -0.097 0.000 0.716 131 K HN 0.566 nan 8.250 nan 0.000 0.444 132 E N -1.107 118.996 120.200 -0.161 0.000 2.427 132 E HA 0.003 4.351 4.350 -0.004 0.000 0.196 132 E C 0.709 177.177 176.600 -0.220 0.000 1.028 132 E CA 0.427 56.737 56.400 -0.150 0.000 0.864 132 E CB 0.255 29.884 29.700 -0.118 0.000 0.813 132 E HN 0.582 nan 8.360 nan 0.000 0.514 133 G N 2.221 110.767 108.800 -0.423 0.000 2.147 133 G HA2 -0.339 3.618 3.960 -0.004 0.000 0.244 133 G HA3 -0.339 3.618 3.960 -0.004 0.000 0.244 133 G C 0.284 174.804 174.900 -0.632 0.000 1.005 133 G CA 0.006 44.720 45.100 -0.643 0.000 0.713 133 G HN 0.206 nan 8.290 nan 0.000 0.515 134 R N -0.163 120.018 120.500 -0.532 0.000 4.394 134 R HA 0.392 4.730 4.340 -0.004 0.000 0.257 134 R C 1.308 177.481 176.300 -0.211 0.000 1.727 134 R CA -0.489 55.459 56.100 -0.253 0.000 1.497 134 R CB -0.454 29.774 30.300 -0.120 0.000 1.406 134 R HN 0.423 nan 8.270 nan 0.000 0.745 135 F N 0.789 120.755 119.950 0.027 0.000 2.126 135 F HA -0.301 4.223 4.527 -0.004 0.000 0.299 135 F C 2.492 178.339 175.800 0.078 0.000 1.096 135 F CA 1.111 59.124 58.000 0.022 0.000 1.255 135 F CB -0.227 38.758 39.000 -0.026 0.000 0.997 135 F HN 0.344 nan 8.300 nan 0.000 0.479 136 N N 0.523 119.356 118.700 0.222 0.000 2.443 136 N HA -0.173 4.564 4.740 -0.004 0.000 0.184 136 N C 0.848 176.453 175.510 0.158 0.000 1.037 136 N CA 1.196 54.347 53.050 0.169 0.000 0.896 136 N CB -0.341 38.215 38.487 0.115 0.000 0.959 136 N HN 0.228 nan 8.380 nan 0.000 0.442 137 D N -0.299 120.193 120.400 0.153 0.000 2.349 137 D HA -0.042 4.596 4.640 -0.004 0.000 0.224 137 D C 1.265 177.706 176.300 0.236 0.000 1.029 137 D CA -0.097 53.989 54.000 0.143 0.000 0.879 137 D CB -0.347 40.515 40.800 0.103 0.000 0.906 137 D HN 0.228 nan 8.370 nan 0.000 0.528 138 F N 1.769 121.801 119.950 0.136 0.000 2.065 138 F HA -0.134 4.391 4.527 -0.003 0.000 0.298 138 F C 2.275 178.197 175.800 0.204 0.000 1.112 138 F CA 1.944 60.058 58.000 0.191 0.000 1.212 138 F CB -0.599 38.456 39.000 0.092 0.000 0.975 138 F HN 0.014 nan 8.300 nan 0.000 0.476 139 G N -0.557 108.266 108.800 0.038 0.000 2.443 139 G HA2 -0.274 3.683 3.960 -0.004 0.000 0.219 139 G HA3 -0.274 3.683 3.960 -0.004 0.000 0.219 139 G C 1.718 176.570 174.900 -0.080 0.000 1.131 139 G CA 0.748 45.789 45.100 -0.098 0.000 0.775 139 G HN 0.424 nan 8.290 nan 0.000 0.547 140 K N 0.375 120.760 120.400 -0.025 0.000 2.103 140 K HA 0.001 4.319 4.320 -0.004 0.000 0.204 140 K C 2.093 178.607 176.600 -0.144 0.000 1.052 140 K CA 1.220 57.476 56.287 -0.052 0.000 0.945 140 K CB -0.066 32.430 32.500 -0.007 0.000 0.722 140 K HN 0.335 nan 8.250 nan 0.000 0.443 141 E N -1.094 118.990 120.200 -0.194 0.000 2.415 141 E HA 0.074 4.421 4.350 -0.004 0.000 0.197 141 E C -0.458 175.518 176.600 -1.040 0.000 1.007 141 E CA 0.063 56.104 56.400 -0.599 0.000 0.890 141 E CB 0.408 29.797 29.700 -0.518 0.000 0.891 141 E HN 0.077 nan 8.360 nan 0.000 0.496 142 F N 0.498 120.171 119.950 -0.461 0.000 2.593 142 F HA 0.430 4.954 4.527 -0.005 0.000 0.320 142 F C 0.087 175.672 175.800 -0.357 0.000 1.060 142 F CA -1.178 56.560 58.000 -0.436 0.000 0.940 142 F CB 1.471 40.146 39.000 -0.542 0.000 1.268 142 F HN -0.265 nan 8.300 nan 0.000 0.475 143 R N 0.041 120.517 120.500 -0.040 0.000 2.837 143 R HA 0.877 5.215 4.340 -0.004 0.000 0.271 143 R C -1.482 174.802 176.300 -0.027 0.000 0.993 143 R CA -0.938 55.126 56.100 -0.060 0.000 0.931 143 R CB 2.074 32.343 30.300 -0.052 0.000 1.206 143 R HN 0.571 nan 8.270 nan 0.000 0.474 144 S N 1.200 116.880 115.700 -0.034 0.000 2.541 144 S HA 0.551 5.019 4.470 -0.004 0.000 0.280 144 S C -2.294 172.294 174.600 -0.019 0.000 1.112 144 S CA -1.176 57.014 58.200 -0.016 0.000 0.925 144 S CB 1.381 64.574 63.200 -0.011 0.000 1.067 144 S HN 0.704 nan 8.310 nan 0.000 0.479 145 P HA 0.678 nan 4.420 nan 0.000 0.275 145 P C 0.064 177.359 177.300 -0.008 0.000 1.266 145 P CA -0.273 62.816 63.100 -0.018 0.000 0.793 145 P CB 0.562 32.242 31.700 -0.034 0.000 1.074 146 G N -1.380 107.420 108.800 0.000 0.000 2.561 146 G HA2 0.318 4.276 3.960 -0.004 0.000 0.310 146 G HA3 0.318 4.276 3.960 -0.004 0.000 0.310 146 G C 0.053 174.963 174.900 0.016 0.000 1.292 146 G CA -0.237 44.872 45.100 0.015 0.000 0.811 146 G HN 0.335 nan 8.290 nan 0.000 0.482 147 S N -1.191 114.530 115.700 0.034 0.000 2.524 147 S HA 0.204 4.672 4.470 -0.004 0.000 0.216 147 S C 0.599 175.227 174.600 0.048 0.000 0.987 147 S CA 0.102 58.321 58.200 0.031 0.000 0.909 147 S CB 0.333 63.552 63.200 0.031 0.000 0.781 147 S HN 0.389 nan 8.310 nan 0.000 0.521 148 V N 3.165 123.121 119.914 0.070 0.000 2.364 148 V HA 0.267 4.385 4.120 -0.004 0.000 0.272 148 V C 0.137 176.271 176.094 0.066 0.000 1.036 148 V CA -0.374 61.972 62.300 0.077 0.000 0.880 148 V CB 1.036 32.921 31.823 0.104 0.000 0.991 148 V HN 0.140 nan 8.190 nan 0.000 0.460 149 T N 7.319 121.915 114.554 0.070 0.000 2.794 149 T HA 0.471 4.819 4.350 -0.004 0.000 0.296 149 T C -0.005 174.754 174.700 0.100 0.000 0.949 149 T CA -0.059 62.095 62.100 0.090 0.000 1.101 149 T CB 0.295 69.250 68.868 0.144 0.000 0.905 149 T HN 0.330 nan 8.240 nan 0.000 0.516 150 L N 4.139 125.416 121.223 0.090 0.000 2.343 150 L HA 0.581 4.918 4.340 -0.004 0.000 0.275 150 L C -0.259 176.659 176.870 0.081 0.000 1.056 150 L CA -0.885 53.987 54.840 0.054 0.000 0.804 150 L CB 0.924 42.990 42.059 0.013 0.000 1.203 150 L HN 0.369 nan 8.230 nan 0.000 0.440 151 L N 2.758 123.996 121.223 0.024 0.000 2.346 151 L HA 0.559 4.897 4.340 -0.004 0.000 0.276 151 L C -0.256 176.577 176.870 -0.062 0.000 1.006 151 L CA -0.626 54.218 54.840 0.006 0.000 0.817 151 L CB 2.118 44.157 42.059 -0.033 0.000 1.272 151 L HN 0.555 nan 8.230 nan 0.000 0.421 152 R N 2.505 122.947 120.500 -0.096 0.000 2.229 152 R HA 0.662 5.000 4.340 -0.004 0.000 0.332 152 R C -0.405 175.823 176.300 -0.121 0.000 0.989 152 R CA -0.320 55.631 56.100 -0.248 0.000 0.842 152 R CB 1.353 31.235 30.300 -0.697 0.000 1.119 152 R HN 0.760 nan 8.270 nan 0.000 0.456 153 A N 3.581 126.325 122.820 -0.126 0.000 2.407 153 A HA 0.510 4.828 4.320 -0.004 0.000 0.248 153 A C 0.130 177.670 177.584 -0.074 0.000 1.082 153 A CA -0.123 51.853 52.037 -0.101 0.000 0.785 153 A CB 0.528 19.425 19.000 -0.171 0.000 1.020 153 A HN 0.952 nan 8.150 nan 0.000 0.489 154 A N 1.471 124.276 122.820 -0.024 0.000 2.483 154 A HA 0.415 4.733 4.320 -0.004 0.000 0.238 154 A C 0.512 178.064 177.584 -0.053 0.000 1.070 154 A CA -0.012 52.038 52.037 0.022 0.000 0.770 154 A CB -0.141 18.856 19.000 -0.004 0.000 1.008 154 A HN 0.916 nan 8.150 nan 0.000 0.497 155 E N 0.901 121.099 120.200 -0.003 0.000 2.415 155 E HA 0.362 4.710 4.350 -0.004 0.000 0.263 155 E C 1.246 177.835 176.600 -0.019 0.000 0.995 155 E CA 1.536 57.922 56.400 -0.023 0.000 0.915 155 E CB -0.048 29.665 29.700 0.022 0.000 0.951 155 E HN 1.630 nan 8.360 nan 0.000 0.449 156 G N 3.815 112.599 108.800 -0.027 0.000 2.179 156 G HA2 -0.322 3.636 3.960 -0.004 0.000 0.260 156 G HA3 -0.322 3.636 3.960 -0.004 0.000 0.260 156 G C 0.711 175.602 174.900 -0.015 0.000 0.977 156 G CA -0.009 45.102 45.100 0.019 0.000 0.641 156 G HN 0.669 nan 8.290 nan 0.000 0.533 157 L N -2.361 118.789 121.223 -0.122 0.000 5.840 157 L HA -0.410 3.927 4.340 -0.004 0.000 0.053 157 L C 2.664 179.440 176.870 -0.158 0.000 2.327 157 L CA 2.720 57.436 54.840 -0.206 0.000 1.715 157 L CB -1.726 40.115 42.059 -0.365 0.000 2.706 157 L HN 1.025 nan 8.230 nan 0.000 0.957 158 V N -2.625 117.151 119.914 -0.230 0.000 3.186 158 V HA -0.153 3.964 4.120 -0.004 0.000 0.270 158 V C 2.132 178.207 176.094 -0.031 0.000 1.149 158 V CA 2.078 64.296 62.300 -0.137 0.000 1.160 158 V CB -0.773 30.953 31.823 -0.161 0.000 0.758 158 V HN 0.575 nan 8.190 nan 0.000 0.516 159 K N 1.070 121.479 120.400 0.016 0.000 2.103 159 K HA -0.044 4.274 4.320 -0.004 0.000 0.204 159 K C 1.531 178.147 176.600 0.028 0.000 1.052 159 K CA 1.914 58.230 56.287 0.048 0.000 0.945 159 K CB -0.119 32.426 32.500 0.075 0.000 0.722 159 K HN 0.679 nan 8.250 nan 0.000 0.443 160 N N -0.642 118.066 118.700 0.014 0.000 2.273 160 N HA 0.037 4.775 4.740 -0.004 0.000 0.192 160 N C -0.126 175.391 175.510 0.012 0.000 1.132 160 N CA -0.121 52.949 53.050 0.032 0.000 0.887 160 N CB 0.850 39.366 38.487 0.047 0.000 1.048 160 N HN -0.095 nan 8.380 nan 0.000 0.490 161 R N 0.577 121.052 120.500 -0.042 0.000 2.566 161 R HA 0.210 4.548 4.340 -0.004 0.000 0.271 161 R C -1.542 174.693 176.300 -0.107 0.000 1.071 161 R CA -0.377 55.672 56.100 -0.085 0.000 0.915 161 R CB 1.049 31.278 30.300 -0.118 0.000 1.228 161 R HN -0.093 nan 8.270 nan 0.000 0.449 162 Q N 1.153 120.880 119.800 -0.121 0.000 2.263 162 Q HA 0.321 4.659 4.340 -0.004 0.000 0.337 162 Q C 0.095 175.974 176.000 -0.201 0.000 0.906 162 Q CA -0.238 55.478 55.803 -0.144 0.000 1.124 162 Q CB 1.852 30.521 28.738 -0.116 0.000 1.255 162 Q HN 0.712 nan 8.270 nan 0.000 0.435 163 G N -1.604 107.077 108.800 -0.197 0.000 2.522 163 G HA2 0.174 4.132 3.960 -0.004 0.000 0.304 163 G HA3 0.174 4.132 3.960 -0.004 0.000 0.304 163 G C -0.094 174.660 174.900 -0.243 0.000 1.210 163 G CA -0.480 44.482 45.100 -0.230 0.000 0.960 163 G HN 0.392 nan 8.290 nan 0.000 0.497 164 H N -0.915 118.065 119.070 -0.151 0.000 2.422 164 H HA -0.078 4.476 4.556 -0.004 0.000 0.298 164 H C 2.780 178.031 175.328 -0.128 0.000 1.098 164 H CA 2.090 58.057 56.048 -0.136 0.000 1.315 164 H CB 0.077 29.762 29.762 -0.129 0.000 1.382 164 H HN 0.441 nan 8.280 nan 0.000 0.523 165 T N 0.488 115.027 114.554 -0.026 0.000 2.652 165 T HA -0.179 4.169 4.350 -0.004 0.000 0.267 165 T C 1.771 176.415 174.700 -0.094 0.000 1.039 165 T CA 1.817 63.879 62.100 -0.063 0.000 1.153 165 T CB -0.162 68.657 68.868 -0.081 0.000 0.863 165 T HN 0.393 nan 8.240 nan 0.000 0.428 166 E N 0.717 120.841 120.200 -0.126 0.000 2.072 166 E HA 0.068 4.416 4.350 -0.004 0.000 0.190 166 E C 2.242 178.726 176.600 -0.193 0.000 0.982 166 E CA 0.865 57.162 56.400 -0.171 0.000 0.803 166 E CB -0.333 29.260 29.700 -0.179 0.000 0.755 166 E HN 0.476 nan 8.360 nan 0.000 0.453 167 M N 0.284 119.782 119.600 -0.169 0.000 2.086 167 M HA -0.150 4.328 4.480 -0.004 0.000 0.261 167 M C 2.409 178.642 176.300 -0.113 0.000 1.067 167 M CA 2.046 57.251 55.300 -0.158 0.000 1.116 167 M CB -0.749 31.757 32.600 -0.157 0.000 1.348 167 M HN 0.259 nan 8.290 nan 0.000 0.407 168 T N -1.828 112.683 114.554 -0.072 0.000 2.857 168 T HA -0.044 4.304 4.350 -0.004 0.000 0.266 168 T C 1.743 176.415 174.700 -0.047 0.000 1.048 168 T CA 1.120 63.194 62.100 -0.043 0.000 1.139 168 T CB -0.890 67.966 68.868 -0.019 0.000 0.874 168 T HN 0.171 nan 8.240 nan 0.000 0.455 169 V N 2.122 121.997 119.914 -0.064 0.000 2.407 169 V HA -0.045 4.072 4.120 -0.004 0.000 0.248 169 V C 3.239 179.316 176.094 -0.028 0.000 1.055 169 V CA 1.543 63.821 62.300 -0.037 0.000 1.049 169 V CB -1.362 30.427 31.823 -0.058 0.000 0.662 169 V HN 0.702 nan 8.190 nan 0.000 0.455 170 A N -0.376 122.364 122.820 -0.134 0.000 1.902 170 A HA -0.186 4.132 4.320 -0.004 0.000 0.217 170 A C 2.143 179.738 177.584 0.019 0.000 1.181 170 A CA 1.918 53.832 52.037 -0.204 0.000 0.623 170 A CB -0.537 18.106 19.000 -0.596 0.000 0.818 170 A HN 0.436 nan 8.150 nan 0.000 0.443 171 L N -0.286 120.932 121.223 -0.009 0.000 2.046 171 L HA -0.072 4.266 4.340 -0.004 0.000 0.208 171 L C 2.731 179.626 176.870 0.042 0.000 1.077 171 L CA 2.061 56.913 54.840 0.020 0.000 0.747 171 L CB -0.713 41.336 42.059 -0.017 0.000 0.896 171 L HN 0.356 nan 8.230 nan 0.000 0.432 172 A N -1.062 121.778 122.820 0.034 0.000 1.930 172 A HA -0.254 4.063 4.320 -0.004 0.000 0.217 172 A C 2.312 179.935 177.584 0.065 0.000 1.175 172 A CA 1.682 53.743 52.037 0.039 0.000 0.627 172 A CB -0.655 18.354 19.000 0.016 0.000 0.815 172 A HN 0.595 nan 8.150 nan 0.000 0.443 173 E N -0.053 120.210 120.200 0.104 0.000 2.077 173 E HA -0.169 4.179 4.350 -0.004 0.000 0.193 173 E C 1.884 178.571 176.600 0.144 0.000 0.989 173 E CA 1.130 57.612 56.400 0.138 0.000 0.800 173 E CB -0.236 29.610 29.700 0.243 0.000 0.746 173 E HN 0.613 nan 8.360 nan 0.000 0.452 174 L N 0.394 121.727 121.223 0.182 0.000 2.131 174 L HA -0.144 4.194 4.340 -0.004 0.000 0.210 174 L C 2.447 179.379 176.870 0.103 0.000 1.092 174 L CA 1.035 55.976 54.840 0.169 0.000 0.759 174 L CB -0.309 41.868 42.059 0.195 0.000 0.903 174 L HN 0.213 nan 8.230 nan 0.000 0.435 175 A N -1.017 121.850 122.820 0.077 0.000 2.235 175 A HA -0.076 4.242 4.320 -0.004 0.000 0.208 175 A C 0.801 178.425 177.584 0.067 0.000 1.172 175 A CA 0.256 52.332 52.037 0.064 0.000 0.786 175 A CB -0.306 18.732 19.000 0.065 0.000 0.804 175 A HN 0.623 nan 8.150 nan 0.000 0.479 176 N N -1.296 117.441 118.700 0.062 0.000 2.747 176 N HA -0.137 4.601 4.740 -0.004 0.000 0.249 176 N C -0.413 175.118 175.510 0.035 0.000 1.107 176 N CA 1.073 54.150 53.050 0.046 0.000 0.707 176 N CB -1.554 36.961 38.487 0.046 0.000 1.054 176 N HN 0.535 nan 8.380 nan 0.000 0.555 177 L N -0.382 120.857 121.223 0.027 0.000 2.335 177 L HA 0.517 4.855 4.340 -0.004 0.000 0.268 177 L C 0.941 177.785 176.870 -0.042 0.000 1.016 177 L CA -1.151 53.683 54.840 -0.010 0.000 0.805 177 L CB 1.005 43.060 42.059 -0.005 0.000 1.311 177 L HN -0.236 nan 8.230 nan 0.000 0.456 178 V N 2.400 122.259 119.914 -0.092 0.000 2.540 178 V HA 0.043 4.161 4.120 -0.004 0.000 0.297 178 V C -1.758 174.299 176.094 -0.060 0.000 1.024 178 V CA -0.754 61.496 62.300 -0.084 0.000 1.105 178 V CB 0.367 32.119 31.823 -0.117 0.000 0.938 178 V HN 0.591 nan 8.190 nan 0.000 0.482 179 P HA 0.295 nan 4.420 nan 0.000 0.230 179 P C -0.578 176.733 177.300 0.019 0.000 1.791 179 P CA 0.362 63.472 63.100 0.017 0.000 1.020 179 P CB -0.197 31.540 31.700 0.061 0.000 1.977 180 I N 1.385 121.942 120.570 -0.022 0.000 2.571 180 I HA 0.308 4.475 4.170 -0.004 0.000 0.289 180 I C 0.197 176.289 176.117 -0.043 0.000 1.115 180 I CA -0.477 60.802 61.300 -0.035 0.000 1.045 180 I CB 2.739 40.708 38.000 -0.052 0.000 1.238 180 I HN 0.024 nan 8.210 nan 0.000 0.424 181 T N 0.440 114.973 114.554 -0.035 0.000 2.916 181 T HA 0.632 4.980 4.350 -0.004 0.000 0.292 181 T C -0.462 174.219 174.700 -0.031 0.000 1.055 181 T CA -0.756 61.324 62.100 -0.035 0.000 1.009 181 T CB 2.167 71.016 68.868 -0.031 0.000 1.118 181 T HN 0.377 nan 8.240 nan 0.000 0.497 182 T N 2.328 116.862 114.554 -0.033 0.000 2.812 182 T HA 0.677 5.024 4.350 -0.004 0.000 0.282 182 T C -0.236 174.439 174.700 -0.041 0.000 0.990 182 T CA -0.699 61.386 62.100 -0.024 0.000 0.960 182 T CB 0.328 69.192 68.868 -0.007 0.000 0.948 182 T HN 0.814 nan 8.240 nan 0.000 0.438 183 I N -0.587 119.959 120.570 -0.041 0.000 2.828 183 I HA 0.910 5.077 4.170 -0.004 0.000 0.302 183 I C -1.104 174.971 176.117 -0.071 0.000 1.101 183 I CA -0.973 60.286 61.300 -0.069 0.000 1.031 183 I CB 2.218 40.167 38.000 -0.085 0.000 1.231 183 I HN 0.681 nan 8.210 nan 0.000 0.427 184 C N 3.908 123.148 119.300 -0.099 0.000 2.607 184 C HA 0.473 4.931 4.460 -0.004 0.000 0.350 184 C C -0.476 174.435 174.990 -0.130 0.000 1.101 184 C CA -0.179 58.786 59.018 -0.088 0.000 1.282 184 C CB 1.349 29.056 27.740 -0.056 0.000 1.825 184 C HN 0.972 nan 8.230 nan 0.000 0.460 185 E N 4.428 124.550 120.200 -0.130 0.000 2.384 185 E HA 0.281 4.629 4.350 -0.004 0.000 0.266 185 E C -0.268 176.270 176.600 -0.104 0.000 1.012 185 E CA 0.483 56.796 56.400 -0.146 0.000 0.901 185 E CB 0.528 30.160 29.700 -0.113 0.000 0.967 185 E HN 0.631 nan 8.360 nan 0.000 0.435 186 M N 3.405 122.944 119.600 -0.101 0.000 2.105 186 M HA 0.229 4.707 4.480 -0.004 0.000 0.350 186 M C -0.679 175.589 176.300 -0.053 0.000 1.308 186 M CA -0.202 55.041 55.300 -0.094 0.000 1.108 186 M CB 0.543 33.077 32.600 -0.110 0.000 1.622 186 M HN 0.274 nan 8.290 nan 0.000 0.468 187 M N 2.175 121.745 119.600 -0.050 0.000 2.264 187 M HA 0.446 4.923 4.480 -0.004 0.000 0.352 187 M C 0.462 176.752 176.300 -0.016 0.000 1.173 187 M CA -0.375 54.911 55.300 -0.024 0.000 1.075 187 M CB 1.231 33.820 32.600 -0.019 0.000 1.621 187 M HN 0.733 nan 8.290 nan 0.000 0.457 188 G N 1.234 110.034 108.800 -0.000 0.000 2.437 188 G HA2 0.338 4.295 3.960 -0.004 0.000 0.319 188 G HA3 0.338 4.295 3.960 -0.004 0.000 0.319 188 G C 0.183 175.089 174.900 0.010 0.000 1.158 188 G CA -0.503 44.602 45.100 0.008 0.000 0.899 188 G HN 0.689 nan 8.290 nan 0.000 0.502 189 D N 0.186 120.595 120.400 0.015 0.000 2.309 189 D HA -0.096 4.541 4.640 -0.004 0.000 0.212 189 D C 1.704 178.012 176.300 0.014 0.000 0.968 189 D CA 1.184 55.194 54.000 0.015 0.000 0.882 189 D CB 0.168 40.980 40.800 0.020 0.000 0.918 189 D HN 0.595 nan 8.370 nan 0.000 0.503 190 D N -1.126 119.283 120.400 0.015 0.000 2.349 190 D HA 0.111 4.749 4.640 -0.004 0.000 0.224 190 D C 1.547 177.854 176.300 0.012 0.000 1.029 190 D CA 0.678 54.687 54.000 0.014 0.000 0.879 190 D CB -0.122 40.687 40.800 0.015 0.000 0.906 190 D HN 0.172 nan 8.370 nan 0.000 0.528 191 G N -0.482 108.325 108.800 0.012 0.000 2.195 191 G HA2 -0.285 3.672 3.960 -0.004 0.000 0.246 191 G HA3 -0.285 3.672 3.960 -0.004 0.000 0.246 191 G C 0.099 175.006 174.900 0.011 0.000 0.984 191 G CA 0.090 45.197 45.100 0.010 0.000 0.633 191 G HN 0.536 nan 8.290 nan 0.000 0.525 192 N N -0.107 118.601 118.700 0.014 0.000 2.741 192 N HA 0.727 5.465 4.740 -0.004 0.000 0.310 192 N C 0.388 175.908 175.510 0.018 0.000 1.295 192 N CA -0.449 52.612 53.050 0.017 0.000 0.893 192 N CB 0.902 39.402 38.487 0.021 0.000 1.247 192 N HN 0.521 nan 8.380 nan 0.000 0.596 193 A N 0.507 123.342 122.820 0.024 0.000 2.407 193 A HA 0.241 4.559 4.320 -0.004 0.000 0.248 193 A C 0.137 177.744 177.584 0.038 0.000 1.082 193 A CA -0.085 51.969 52.037 0.028 0.000 0.785 193 A CB -0.139 18.884 19.000 0.039 0.000 1.020 193 A HN 0.563 nan 8.150 nan 0.000 0.489 194 M N 2.276 121.895 119.600 0.032 0.000 2.248 194 M HA 0.085 4.563 4.480 -0.004 0.000 0.345 194 M C 1.145 177.490 176.300 0.075 0.000 1.243 194 M CA 0.202 55.526 55.300 0.040 0.000 1.090 194 M CB 0.414 33.028 32.600 0.022 0.000 1.683 194 M HN 0.935 nan 8.290 nan 0.000 0.450 195 S N 2.650 118.387 115.700 0.063 0.000 2.614 195 S HA 0.147 4.614 4.470 -0.004 0.000 0.265 195 S C 0.919 175.551 174.600 0.054 0.000 1.303 195 S CA -0.652 57.590 58.200 0.069 0.000 1.000 195 S CB 1.074 64.294 63.200 0.032 0.000 0.935 195 S HN 0.862 nan 8.310 nan 0.000 0.551 196 K N 1.020 121.417 120.400 -0.005 0.000 2.103 196 K HA -0.187 4.131 4.320 -0.004 0.000 0.207 196 K C 1.381 177.890 176.600 -0.151 0.000 1.048 196 K CA 1.692 57.887 56.287 -0.154 0.000 0.930 196 K CB -0.391 31.797 32.500 -0.521 0.000 0.716 196 K HN 0.630 nan 8.250 nan 0.000 0.444 197 N N 1.215 119.846 118.700 -0.115 0.000 2.188 197 N HA -0.135 4.603 4.740 -0.004 0.000 0.184 197 N C 1.418 176.887 175.510 -0.070 0.000 1.018 197 N CA 1.268 54.250 53.050 -0.114 0.000 0.858 197 N CB -0.084 38.357 38.487 -0.075 0.000 0.989 197 N HN 0.392 nan 8.380 nan 0.000 0.426 198 E N -0.267 119.923 120.200 -0.018 0.000 2.106 198 E HA -0.105 4.243 4.350 -0.004 0.000 0.192 198 E C 1.868 178.508 176.600 0.066 0.000 0.984 198 E CA 1.548 57.963 56.400 0.025 0.000 0.806 198 E CB -0.038 29.684 29.700 0.036 0.000 0.750 198 E HN 0.542 nan 8.360 nan 0.000 0.458 199 T N -0.665 113.933 114.554 0.073 0.000 2.942 199 T HA -0.055 4.293 4.350 -0.004 0.000 0.265 199 T C 1.846 176.639 174.700 0.154 0.000 1.062 199 T CA 0.801 62.996 62.100 0.158 0.000 1.139 199 T CB -0.002 69.002 68.868 0.227 0.000 0.883 199 T HN -0.024 nan 8.240 nan 0.000 0.468 200 K N 0.813 121.148 120.400 -0.110 0.000 2.097 200 K HA -0.093 4.224 4.320 -0.004 0.000 0.206 200 K C 2.724 179.270 176.600 -0.090 0.000 1.049 200 K CA 0.661 56.739 56.287 -0.349 0.000 0.933 200 K CB -0.148 31.973 32.500 -0.631 0.000 0.717 200 K HN 0.078 nan 8.250 nan 0.000 0.442 201 R N 0.240 120.719 120.500 -0.036 0.000 2.091 201 R HA -0.190 4.148 4.340 -0.004 0.000 0.238 201 R C 2.107 178.449 176.300 0.069 0.000 1.136 201 R CA 1.733 57.835 56.100 0.003 0.000 0.959 201 R CB -0.807 29.500 30.300 0.013 0.000 0.856 201 R HN 0.404 nan 8.270 nan 0.000 0.437 202 Y N 0.568 120.890 120.300 0.037 0.000 2.200 202 Y HA -0.163 4.385 4.550 -0.003 0.000 0.290 202 Y C 2.173 178.165 175.900 0.154 0.000 1.137 202 Y CA 1.881 60.053 58.100 0.120 0.000 1.163 202 Y CB -0.348 38.207 38.460 0.158 0.000 0.988 202 Y HN 0.160 nan 8.280 nan 0.000 0.518 203 A N 0.055 123.058 122.820 0.305 0.000 1.902 203 A HA -0.204 4.113 4.320 -0.004 0.000 0.217 203 A C 1.997 179.618 177.584 0.062 0.000 1.181 203 A CA 1.985 54.155 52.037 0.221 0.000 0.623 203 A CB -0.682 18.480 19.000 0.272 0.000 0.818 203 A HN 0.486 nan 8.150 nan 0.000 0.443 204 E N -0.227 119.977 120.200 0.007 0.000 2.072 204 E HA -0.147 4.200 4.350 -0.004 0.000 0.191 204 E C 2.007 178.537 176.600 -0.116 0.000 0.985 204 E CA 1.441 57.815 56.400 -0.044 0.000 0.801 204 E CB -0.224 29.444 29.700 -0.054 0.000 0.750 204 E HN 0.672 nan 8.360 nan 0.000 0.452 205 K N -0.357 119.917 120.400 -0.210 0.000 2.097 205 K HA -0.150 4.167 4.320 -0.004 0.000 0.206 205 K C 0.952 177.230 176.600 -0.537 0.000 1.049 205 K CA 1.269 57.319 56.287 -0.395 0.000 0.933 205 K CB -0.022 32.154 32.500 -0.541 0.000 0.717 205 K HN 0.263 nan 8.250 nan 0.000 0.442 206 H N -0.267 118.658 119.070 -0.242 0.000 2.520 206 H HA 0.054 4.608 4.556 -0.004 0.000 0.284 206 H C -0.036 175.237 175.328 -0.091 0.000 1.037 206 H CA 0.195 56.118 56.048 -0.209 0.000 1.168 206 H CB 0.118 29.659 29.762 -0.367 0.000 1.497 206 H HN 0.319 nan 8.280 nan 0.000 0.547 207 N N 0.887 119.587 118.700 0.001 0.000 2.740 207 N HA -0.179 4.559 4.740 -0.004 0.000 0.248 207 N C -1.147 174.398 175.510 0.057 0.000 1.062 207 N CA 0.215 53.278 53.050 0.022 0.000 0.704 207 N CB -1.524 36.971 38.487 0.014 0.000 0.968 207 N HN 0.327 nan 8.380 nan 0.000 0.547 208 L N -0.011 121.264 121.223 0.087 0.000 2.334 208 L HA 0.566 4.903 4.340 -0.004 0.000 0.270 208 L C 0.880 177.823 176.870 0.120 0.000 1.018 208 L CA -1.287 53.620 54.840 0.112 0.000 0.811 208 L CB 1.004 43.162 42.059 0.165 0.000 1.271 208 L HN 0.001 nan 8.230 nan 0.000 0.443 209 I N 1.523 122.156 120.570 0.105 0.000 2.496 209 I HA 0.050 4.217 4.170 -0.004 0.000 0.285 209 I C -0.450 175.758 176.117 0.151 0.000 1.080 209 I CA 0.193 61.556 61.300 0.106 0.000 1.404 209 I CB 0.456 38.491 38.000 0.058 0.000 1.403 209 I HN 0.475 nan 8.210 nan 0.000 0.539 210 Y N 7.434 127.766 120.300 0.053 0.000 2.341 210 Y HA 0.592 5.140 4.550 -0.004 0.000 0.338 210 Y C -1.387 174.546 175.900 0.054 0.000 0.965 210 Y CA -0.869 57.268 58.100 0.063 0.000 1.108 210 Y CB 1.497 39.991 38.460 0.057 0.000 1.180 210 Y HN 0.474 nan 8.280 nan 0.000 0.458 211 L N 5.879 126.827 121.223 -0.459 0.000 2.386 211 L HA 0.577 4.915 4.340 -0.004 0.000 0.271 211 L C -0.688 175.978 176.870 -0.340 0.000 0.993 211 L CA -0.444 54.240 54.840 -0.260 0.000 0.819 211 L CB 2.209 44.194 42.059 -0.124 0.000 1.294 211 L HN 0.722 nan 8.230 nan 0.000 0.414 212 S N 1.947 117.588 115.700 -0.099 0.000 2.562 212 S HA 0.470 4.938 4.470 -0.004 0.000 0.275 212 S C 1.140 175.743 174.600 0.005 0.000 1.281 212 S CA -0.067 58.148 58.200 0.025 0.000 1.045 212 S CB 1.405 64.689 63.200 0.141 0.000 0.962 212 S HN 0.896 nan 8.310 nan 0.000 0.503 213 G N 1.577 110.371 108.800 -0.009 0.000 2.442 213 G HA2 -0.222 3.735 3.960 -0.004 0.000 0.219 213 G HA3 -0.222 3.735 3.960 -0.004 0.000 0.219 213 G C 1.179 176.064 174.900 -0.025 0.000 1.141 213 G CA 0.970 46.028 45.100 -0.070 0.000 0.763 213 G HN 0.798 nan 8.290 nan 0.000 0.554 214 E N 0.941 121.150 120.200 0.014 0.000 2.097 214 E HA -0.138 4.210 4.350 -0.004 0.000 0.196 214 E C 2.367 178.998 176.600 0.052 0.000 1.000 214 E CA 1.579 57.998 56.400 0.033 0.000 0.804 214 E CB -0.279 29.453 29.700 0.054 0.000 0.740 214 E HN 0.632 nan 8.360 nan 0.000 0.454 215 E N -0.361 119.874 120.200 0.058 0.000 2.110 215 E HA -0.153 4.194 4.350 -0.004 0.000 0.193 215 E C 2.230 178.889 176.600 0.097 0.000 0.988 215 E CA 1.211 57.658 56.400 0.078 0.000 0.804 215 E CB -0.159 29.579 29.700 0.063 0.000 0.745 215 E HN 0.388 nan 8.360 nan 0.000 0.458 216 I N 0.855 121.458 120.570 0.054 0.000 2.252 216 I HA -0.255 3.912 4.170 -0.004 0.000 0.245 216 I C 2.314 178.511 176.117 0.134 0.000 1.102 216 I CA 0.949 62.290 61.300 0.067 0.000 1.385 216 I CB -0.232 37.764 38.000 -0.006 0.000 1.064 216 I HN 0.083 nan 8.210 nan 0.000 0.414 217 I N 0.982 121.598 120.570 0.077 0.000 2.142 217 I HA -0.326 3.841 4.170 -0.004 0.000 0.240 217 I C 2.126 178.331 176.117 0.146 0.000 1.078 217 I CA 1.956 63.309 61.300 0.087 0.000 1.343 217 I CB -0.691 37.326 38.000 0.028 0.000 1.046 217 I HN 0.277 nan 8.210 nan 0.000 0.405 218 N N -0.255 118.519 118.700 0.123 0.000 2.069 218 N HA -0.268 4.470 4.740 -0.004 0.000 0.191 218 N C 2.018 177.614 175.510 0.143 0.000 1.031 218 N CA 1.381 54.498 53.050 0.112 0.000 0.852 218 N CB -0.281 38.262 38.487 0.093 0.000 1.018 218 N HN 0.296 nan 8.380 nan 0.000 0.423 219 Y N 0.393 120.736 120.300 0.072 0.000 2.145 219 Y HA -0.306 4.242 4.550 -0.004 0.000 0.286 219 Y C 2.345 178.299 175.900 0.089 0.000 1.145 219 Y CA 1.510 59.651 58.100 0.069 0.000 1.148 219 Y CB -0.348 38.156 38.460 0.072 0.000 0.981 219 Y HN 0.112 nan 8.280 nan 0.000 0.507 220 Y N 0.400 120.831 120.300 0.220 0.000 2.181 220 Y HA -0.134 4.414 4.550 -0.003 0.000 0.288 220 Y C 0.925 176.847 175.900 0.036 0.000 1.146 220 Y CA 1.199 59.378 58.100 0.131 0.000 1.164 220 Y CB -0.310 38.212 38.460 0.103 0.000 0.982 220 Y HN -0.041 nan 8.280 nan 0.000 0.515 221 L N 0.000 121.319 121.223 0.160 0.000 2.949 221 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 221 L CA 0.000 54.875 54.840 0.058 0.000 0.813 221 L CB 0.000 42.115 42.059 0.094 0.000 0.961 221 L HN 0.000 nan 8.230 nan 0.000 0.502