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 1cuh_1_A DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScADVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDNAL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYSQGAALA AASIEDLDSA IRDKIAGTVL FGYTKNLQNR GRIPNYPADR DATA SEQUENCE TKVFcNTGDL VcTGSLIVAA PHLAYGPDAE GPAPEFLIEK VRAVRGS 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.302 176.300 0.003 0.000 0.893 17 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 17 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 18 T N -0.467 114.092 114.554 0.008 0.000 3.243 18 T HA 0.257 nan 4.350 nan 0.000 0.264 18 T C -1.495 173.223 174.700 0.029 0.000 1.000 18 T CA -0.564 61.547 62.100 0.018 0.000 0.901 18 T CB 0.413 69.294 68.868 0.021 0.000 1.083 18 T HN -0.112 8.132 8.240 0.007 0.000 0.559 19 T N 3.065 117.631 114.554 0.021 0.000 2.879 19 T HA 0.280 nan 4.350 nan 0.000 0.290 19 T C -1.675 173.034 174.700 0.016 0.000 0.993 19 T CA -0.251 61.862 62.100 0.021 0.000 0.975 19 T CB 1.859 70.732 68.868 0.008 0.000 0.981 19 T HN -0.329 7.855 8.240 0.014 0.065 0.439 20 R N 3.530 124.042 120.500 0.021 0.000 2.564 20 R HA 0.312 nan 4.340 nan 0.000 0.284 20 R C -2.049 174.248 176.300 -0.006 0.000 1.031 20 R CA -1.452 54.655 56.100 0.013 0.000 0.904 20 R CB 3.387 33.713 30.300 0.044 0.000 1.199 20 R HN 0.212 8.500 8.270 0.030 0.000 0.443 21 D N 4.399 124.773 120.400 -0.043 0.000 2.945 21 D HA 0.241 nan 4.640 nan 0.000 0.366 21 D C -0.175 176.033 176.300 -0.153 0.000 1.352 21 D CA 0.081 54.036 54.000 -0.076 0.000 0.810 21 D CB 1.195 41.952 40.800 -0.072 0.000 1.170 21 D HN 0.407 8.747 8.370 -0.050 0.000 0.461 22 D N 1.506 121.807 120.400 -0.165 0.000 2.178 22 D HA -0.224 nan 4.640 nan 0.000 0.201 22 D C 1.667 177.543 176.300 -0.707 0.000 0.980 22 D CA 3.540 57.311 54.000 -0.382 0.000 0.842 22 D CB -0.203 40.447 40.800 -0.250 0.000 0.948 22 D HN 0.023 8.347 8.370 -0.078 0.000 0.472 23 L N -0.738 120.272 121.223 -0.354 0.000 2.044 23 L HA -0.229 nan 4.340 nan 0.000 0.205 23 L C 1.158 177.852 176.870 -0.293 0.000 1.075 23 L CA 3.289 57.958 54.840 -0.285 0.000 0.747 23 L CB -0.289 41.786 42.059 0.026 0.000 0.903 23 L HN -0.407 7.712 8.230 -0.160 0.015 0.435 24 I N -1.957 118.498 120.570 -0.192 0.000 2.264 24 I HA -0.508 nan 4.170 nan 0.000 0.248 24 I C 1.675 177.684 176.117 -0.181 0.000 1.111 24 I CA 3.560 64.775 61.300 -0.142 0.000 1.382 24 I CB -0.306 37.635 38.000 -0.098 0.000 1.060 24 I HN -0.304 7.810 8.210 -0.161 0.000 0.418 25 N N -1.717 116.835 118.700 -0.247 0.000 2.422 25 N HA -0.034 nan 4.740 nan 0.000 0.181 25 N C 0.532 175.849 175.510 -0.322 0.000 1.080 25 N CA 0.641 53.551 53.050 -0.234 0.000 0.893 25 N CB 0.057 38.420 38.487 -0.206 0.000 0.973 25 N HN -0.142 8.064 8.380 -0.273 0.010 0.456 26 G N -0.227 108.215 108.800 -0.597 0.000 2.483 26 G HA2 -0.035 nan 3.960 nan 0.000 0.248 26 G HA3 -0.035 nan 3.960 nan 0.000 0.248 26 G C -1.714 173.058 174.900 -0.213 0.000 1.248 26 G CA -0.560 44.086 45.100 -0.755 0.000 0.838 26 G HN -0.598 7.110 8.290 -0.679 0.174 0.566 27 N N 2.673 121.393 118.700 0.033 0.000 2.444 27 N HA 0.127 nan 4.740 nan 0.000 0.271 27 N C 1.005 176.669 175.510 0.255 0.000 1.069 27 N CA 0.387 53.511 53.050 0.122 0.000 0.965 27 N CB 1.290 39.838 38.487 0.102 0.000 1.092 27 N HN 0.312 8.730 8.380 0.063 0.000 0.476 28 S N 6.891 122.707 115.700 0.194 0.000 2.515 28 S HA -0.163 nan 4.470 nan 0.000 0.231 28 S C 1.126 175.798 174.600 0.120 0.000 0.987 28 S CA 2.851 61.164 58.200 0.190 0.000 0.936 28 S CB -0.122 63.153 63.200 0.126 0.000 0.766 28 S HN 0.740 9.128 8.310 0.130 0.000 0.528 29 A N 1.161 124.042 122.820 0.101 0.000 2.168 29 A HA 0.031 nan 4.320 nan 0.000 0.215 29 A C -0.078 177.549 177.584 0.072 0.000 1.152 29 A CA 1.528 53.606 52.037 0.068 0.000 0.716 29 A CB -0.120 18.913 19.000 0.055 0.000 0.794 29 A HN 0.090 8.266 8.150 0.104 0.036 0.465 30 S N -3.420 112.351 115.700 0.118 0.000 2.399 30 S HA 0.192 nan 4.470 nan 0.000 0.198 30 S C -0.807 173.858 174.600 0.109 0.000 1.294 30 S CA -1.211 57.050 58.200 0.102 0.000 1.237 30 S CB -0.098 63.174 63.200 0.121 0.000 1.286 30 S HN -0.417 7.833 8.310 0.172 0.164 0.404 31 c N 2.252 120.836 118.600 -0.028 0.000 2.597 31 c HA -0.199 nan 4.570 nan 0.000 0.412 31 c C 0.724 174.469 174.090 -0.576 0.000 1.348 31 c CA 1.784 57.877 56.329 -0.393 0.000 1.769 31 c CB -0.510 41.817 42.510 -0.304 0.000 2.641 31 c HN -0.248 7.983 8.230 0.001 0.000 0.612 32 A N 3.911 125.985 122.820 -1.244 0.000 2.313 32 A HA 0.044 nan 4.320 nan 0.000 0.261 32 A C -0.249 176.999 177.584 -0.560 0.000 1.090 32 A CA -0.233 51.286 52.037 -0.863 0.000 0.807 32 A CB 0.884 19.184 19.000 -1.166 0.000 1.055 32 A HN 0.278 6.964 8.150 -2.441 0.000 0.492 33 D N -0.856 119.320 120.400 -0.373 0.000 2.234 33 D HA -0.011 nan 4.640 nan 0.000 0.205 33 D C -0.435 175.669 176.300 -0.328 0.000 0.962 33 D CA 2.582 56.401 54.000 -0.301 0.000 0.855 33 D CB 0.904 41.552 40.800 -0.253 0.000 0.951 33 D HN -0.153 8.024 8.370 -0.323 0.000 0.500 34 V N -1.769 117.920 119.914 -0.376 0.000 2.588 34 V HA 0.620 nan 4.120 nan 0.000 0.304 34 V C -1.819 174.186 176.094 -0.149 0.000 1.042 34 V CA -0.860 61.245 62.300 -0.324 0.000 0.877 34 V CB 2.938 34.387 31.823 -0.623 0.000 0.996 34 V HN -0.530 7.399 8.190 -0.387 0.029 0.425 35 I N 4.791 125.355 120.570 -0.009 0.000 2.418 35 I HA 0.656 nan 4.170 nan 0.000 0.287 35 I C -2.115 174.155 176.117 0.254 0.000 1.008 35 I CA -1.323 60.067 61.300 0.149 0.000 1.104 35 I CB 2.921 41.012 38.000 0.151 0.000 1.264 35 I HN 0.739 8.940 8.210 -0.015 0.000 0.438 36 F N 9.073 129.098 119.950 0.125 0.000 2.411 36 F HA 0.671 nan 4.527 nan 0.000 0.352 36 F C -2.590 173.285 175.800 0.125 0.000 1.123 36 F CA -2.531 55.553 58.000 0.140 0.000 1.044 36 F CB 2.427 41.519 39.000 0.153 0.000 1.135 36 F HN 0.745 9.283 8.300 0.397 0.000 0.461 37 I N 8.182 128.517 120.570 -0.392 0.000 2.378 37 I HA 0.521 nan 4.170 nan 0.000 0.291 37 I C -2.680 173.063 176.117 -0.623 0.000 0.992 37 I CA -1.153 59.872 61.300 -0.457 0.000 1.154 37 I CB 2.376 40.072 38.000 -0.508 0.000 1.315 37 I HN 0.552 8.630 8.210 -0.220 0.000 0.448 38 Y N 8.826 128.762 120.300 -0.607 0.000 2.442 38 Y HA 0.470 nan 4.550 nan 0.000 0.344 38 Y C -3.023 172.774 175.900 -0.171 0.000 0.976 38 Y CA -2.029 55.797 58.100 -0.455 0.000 1.040 38 Y CB 4.471 42.652 38.460 -0.465 0.000 1.228 38 Y HN 0.488 8.607 8.280 -0.267 0.000 0.451 39 A N 5.828 128.159 122.820 -0.815 0.000 2.304 39 A HA 0.610 nan 4.320 nan 0.000 0.314 39 A C -2.194 175.087 177.584 -0.504 0.000 1.187 39 A CA -2.006 49.757 52.037 -0.457 0.000 0.810 39 A CB 2.493 21.240 19.000 -0.421 0.000 1.183 39 A HN 0.735 8.272 8.150 -1.022 0.000 0.487 40 R N 2.476 122.986 120.500 0.016 0.000 2.726 40 R HA 0.342 nan 4.340 nan 0.000 0.272 40 R C 0.306 176.725 176.300 0.198 0.000 1.097 40 R CA -0.917 55.300 56.100 0.196 0.000 1.198 40 R CB 0.889 31.335 30.300 0.245 0.000 1.114 40 R HN 0.443 8.829 8.270 0.195 0.000 0.550 41 G N -1.617 107.299 108.800 0.193 0.000 2.616 41 G HA2 0.042 nan 3.960 nan 0.000 0.268 41 G HA3 0.042 nan 3.960 nan 0.000 0.268 41 G C -1.079 173.821 174.900 0.001 0.000 1.213 41 G CA -1.493 43.586 45.100 -0.035 0.000 0.926 41 G HN 0.042 8.866 8.290 0.375 -0.309 0.523 42 S N -0.493 115.189 115.700 -0.030 0.000 2.546 42 S HA -0.167 nan 4.470 nan 0.000 0.290 42 S C 0.793 175.383 174.600 -0.016 0.000 1.290 42 S CA 2.465 60.650 58.200 -0.024 0.000 1.069 42 S CB -0.037 63.160 63.200 -0.005 0.000 0.846 42 S HN 0.275 8.544 8.310 -0.068 0.000 0.495 43 T N 4.963 119.490 114.554 -0.045 0.000 7.013 43 T HA -0.325 nan 4.350 nan 0.000 0.288 43 T C -0.233 174.461 174.700 -0.010 0.000 2.146 43 T CA 1.918 64.002 62.100 -0.026 0.000 3.498 43 T CB -0.258 68.612 68.868 0.003 0.000 1.517 43 T HN 0.669 8.750 8.240 -0.087 0.107 1.113 44 E N 0.194 120.397 120.200 0.004 0.000 2.371 44 E HA 0.085 nan 4.350 nan 0.000 0.257 44 E C 0.023 176.631 176.600 0.012 0.000 1.134 44 E CA 0.010 56.435 56.400 0.041 0.000 0.919 44 E CB 1.416 31.182 29.700 0.109 0.000 1.025 44 E HN -0.449 7.843 8.360 -0.009 0.063 0.438 45 T N -3.494 111.075 114.554 0.026 0.000 2.881 45 T HA 0.205 nan 4.350 nan 0.000 0.278 45 T C 0.131 174.844 174.700 0.022 0.000 0.982 45 T CA -1.507 60.600 62.100 0.011 0.000 0.989 45 T CB 1.233 70.107 68.868 0.010 0.000 1.058 45 T HN 0.095 8.360 8.240 0.042 0.000 0.529 46 G N 1.045 109.851 108.800 0.009 0.000 2.574 46 G HA2 -0.430 nan 3.960 nan 0.000 0.282 46 G HA3 -0.430 nan 3.960 nan 0.000 0.282 46 G C -0.597 174.320 174.900 0.028 0.000 1.257 46 G CA 1.727 46.837 45.100 0.016 0.000 0.956 46 G HN -0.006 8.284 8.290 -0.001 0.000 0.560 47 N N -0.436 118.296 118.700 0.052 0.000 2.177 47 N HA 0.164 nan 4.740 nan 0.000 0.218 47 N C 0.234 175.843 175.510 0.164 0.000 1.182 47 N CA -0.345 52.756 53.050 0.084 0.000 0.882 47 N CB 1.624 40.151 38.487 0.067 0.000 1.052 47 N HN -0.004 8.405 8.380 0.048 0.000 0.519 48 L N -2.473 118.846 121.223 0.160 0.000 2.749 48 L HA 0.247 nan 4.340 nan 0.000 0.242 48 L C 0.066 177.079 176.870 0.237 0.000 1.103 48 L CA -0.198 54.782 54.840 0.234 0.000 0.906 48 L CB 0.964 43.078 42.059 0.091 0.000 1.228 48 L HN 0.049 8.288 8.230 0.105 0.054 0.517 49 G N -1.614 107.282 108.800 0.160 0.000 2.578 49 G HA2 -0.526 nan 3.960 nan 0.000 0.275 49 G HA3 -0.526 nan 3.960 nan 0.000 0.275 49 G C -0.124 174.819 174.900 0.071 0.000 1.271 49 G CA 1.221 46.406 45.100 0.140 0.000 0.941 49 G HN -0.118 8.245 8.290 0.122 0.000 0.564 50 T N -2.858 111.727 114.554 0.051 0.000 2.942 50 T HA -0.035 nan 4.350 nan 0.000 0.265 50 T C 1.709 176.331 174.700 -0.131 0.000 1.062 50 T CA 2.658 64.733 62.100 -0.041 0.000 1.139 50 T CB 0.421 69.255 68.868 -0.055 0.000 0.883 50 T HN -0.208 8.517 8.240 0.113 -0.417 0.468 51 L N -0.032 121.083 121.223 -0.181 0.000 2.298 51 L HA 0.179 nan 4.340 nan 0.000 0.209 51 L C 1.908 178.552 176.870 -0.377 0.000 1.084 51 L CA 1.223 55.857 54.840 -0.343 0.000 0.816 51 L CB -0.455 41.266 42.059 -0.564 0.000 0.967 51 L HN -0.451 7.737 8.230 -0.071 0.000 0.460 52 G N -0.238 108.284 108.800 -0.463 0.000 2.476 52 G HA2 -0.233 nan 3.960 nan 0.000 0.218 52 G HA3 -0.233 nan 3.960 nan 0.000 0.218 52 G C -1.884 172.868 174.900 -0.247 0.000 1.164 52 G CA 3.374 48.087 45.100 -0.644 0.000 0.768 52 G HN -0.210 7.924 8.290 -0.259 0.000 0.560 53 P HA -0.132 nan 4.420 nan 0.000 0.216 53 P C 1.862 179.110 177.300 -0.087 0.000 1.150 53 P CA 3.200 66.254 63.100 -0.077 0.000 0.837 53 P CB -0.202 31.463 31.700 -0.058 0.000 0.786 54 S N -1.206 114.419 115.700 -0.125 0.000 2.368 54 S HA -0.244 nan 4.470 nan 0.000 0.224 54 S C 2.110 176.641 174.600 -0.115 0.000 1.029 54 S CA 4.058 62.188 58.200 -0.117 0.000 0.988 54 S CB -0.351 62.761 63.200 -0.146 0.000 0.838 54 S HN -0.627 7.591 8.310 -0.153 0.000 0.462 55 I N 1.220 121.705 120.570 -0.142 0.000 2.179 55 I HA -0.514 nan 4.170 nan 0.000 0.242 55 I C 1.328 177.352 176.117 -0.155 0.000 1.088 55 I CA 4.027 65.238 61.300 -0.148 0.000 1.357 55 I CB -0.305 37.602 38.000 -0.155 0.000 1.051 55 I HN -0.759 7.343 8.210 -0.180 0.000 0.409 56 A N -0.818 121.949 122.820 -0.089 0.000 1.908 56 A HA -0.395 nan 4.320 nan 0.000 0.218 56 A C 2.076 179.649 177.584 -0.019 0.000 1.181 56 A CA 3.625 55.651 52.037 -0.018 0.000 0.627 56 A CB -0.807 18.225 19.000 0.053 0.000 0.818 56 A HN 0.330 8.436 8.150 -0.074 0.000 0.445 57 S N -1.547 114.133 115.700 -0.033 0.000 2.399 57 S HA -0.380 nan 4.470 nan 0.000 0.231 57 S C 2.328 176.902 174.600 -0.042 0.000 1.022 57 S CA 3.801 61.985 58.200 -0.027 0.000 0.983 57 S CB -0.804 62.377 63.200 -0.032 0.000 0.803 57 S HN -0.140 8.142 8.310 -0.045 0.000 0.480 58 N N 3.261 121.921 118.700 -0.066 0.000 2.142 58 N HA -0.197 nan 4.740 nan 0.000 0.186 58 N C 2.342 177.787 175.510 -0.109 0.000 1.023 58 N CA 3.347 56.346 53.050 -0.084 0.000 0.852 58 N CB 0.063 38.498 38.487 -0.086 0.000 0.998 58 N HN -0.823 7.504 8.380 -0.072 0.010 0.424 59 L N -0.304 120.865 121.223 -0.090 0.000 2.083 59 L HA -0.394 nan 4.340 nan 0.000 0.209 59 L C 1.842 178.727 176.870 0.024 0.000 1.083 59 L CA 3.635 58.452 54.840 -0.040 0.000 0.752 59 L CB -0.426 41.655 42.059 0.037 0.000 0.899 59 L HN 0.139 8.312 8.230 -0.094 0.000 0.433 60 E N -0.246 119.977 120.200 0.038 0.000 2.110 60 E HA -0.398 nan 4.350 nan 0.000 0.193 60 E C 2.932 179.536 176.600 0.006 0.000 0.988 60 E CA 3.306 59.742 56.400 0.060 0.000 0.804 60 E CB -0.329 29.402 29.700 0.052 0.000 0.745 60 E HN 0.195 8.566 8.360 0.019 0.000 0.458 61 S N 0.108 115.781 115.700 -0.045 0.000 2.382 61 S HA -0.269 nan 4.470 nan 0.000 0.228 61 S C 1.406 175.930 174.600 -0.127 0.000 1.027 61 S CA 3.193 61.352 58.200 -0.070 0.000 0.991 61 S CB -0.298 62.856 63.200 -0.076 0.000 0.823 61 S HN -0.079 8.126 8.310 -0.048 0.076 0.469 62 A N 0.011 122.682 122.820 -0.248 0.000 1.898 62 A HA -0.067 nan 4.320 nan 0.000 0.214 62 A C 1.303 178.617 177.584 -0.449 0.000 1.183 62 A CA 2.470 54.234 52.037 -0.454 0.000 0.622 62 A CB 0.226 18.733 19.000 -0.821 0.000 0.824 62 A HN -0.424 7.493 8.150 -0.241 0.088 0.444 63 F N -5.354 114.584 119.950 -0.019 0.000 2.731 63 F HA 0.046 nan 4.527 nan 0.000 0.298 63 F C -0.368 175.426 175.800 -0.010 0.000 1.106 63 F CA -0.786 57.204 58.000 -0.018 0.000 1.329 63 F CB 1.648 40.636 39.000 -0.021 0.000 1.100 63 F HN -0.154 8.047 8.300 -0.165 0.000 0.592 64 G N -0.955 107.922 108.800 0.128 0.000 2.719 64 G HA2 -0.263 nan 3.960 nan 0.000 0.686 64 G HA3 -0.263 nan 3.960 nan 0.000 0.686 64 G C 0.124 175.091 174.900 0.111 0.000 1.201 64 G CA -0.795 44.360 45.100 0.092 0.000 0.768 64 G HN -0.620 7.629 8.290 0.070 0.083 0.629 65 K N 1.770 122.223 120.400 0.088 0.000 2.152 65 K HA -0.245 nan 4.320 nan 0.000 0.206 65 K C 0.635 177.314 176.600 0.133 0.000 1.048 65 K CA 2.339 58.688 56.287 0.104 0.000 0.933 65 K CB -0.289 32.258 32.500 0.079 0.000 0.721 65 K HN 0.459 8.749 8.250 0.067 0.000 0.447 66 D N -4.528 115.938 120.400 0.110 0.000 2.348 66 D HA 0.091 nan 4.640 nan 0.000 0.211 66 D C 0.860 177.196 176.300 0.059 0.000 0.998 66 D CA 1.030 55.098 54.000 0.113 0.000 0.873 66 D CB -0.051 40.800 40.800 0.084 0.000 0.925 66 D HN 0.027 8.430 8.370 0.089 0.020 0.524 67 G N -2.568 106.269 108.800 0.062 0.000 2.777 67 G HA2 -0.002 nan 3.960 nan 0.000 0.211 67 G HA3 -0.002 nan 3.960 nan 0.000 0.211 67 G C -1.941 172.923 174.900 -0.060 0.000 1.149 67 G CA 0.423 45.525 45.100 0.004 0.000 0.785 67 G HN -0.399 7.765 8.290 0.100 0.186 0.536 68 V N -1.960 117.981 119.914 0.045 0.000 2.760 68 V HA 0.606 nan 4.120 nan 0.000 0.309 68 V C -1.909 174.332 176.094 0.245 0.000 1.077 68 V CA -1.899 60.435 62.300 0.058 0.000 0.910 68 V CB 2.460 34.389 31.823 0.178 0.000 1.008 68 V HN -0.850 7.370 8.190 0.119 0.041 0.424 69 W N 6.884 128.223 121.300 0.065 0.000 2.478 69 W HA 0.404 nan 4.660 nan 0.000 0.318 69 W C -1.184 175.409 176.519 0.123 0.000 1.062 69 W CA -4.049 53.340 57.345 0.072 0.000 1.210 69 W CB 2.331 31.818 29.460 0.046 0.000 1.325 69 W HN 0.584 8.869 8.180 0.174 0.000 0.496 70 I N 3.562 124.326 120.570 0.323 0.000 2.339 70 I HA 0.503 nan 4.170 nan 0.000 0.290 70 I C -1.836 174.374 176.117 0.156 0.000 0.994 70 I CA -2.203 59.267 61.300 0.283 0.000 1.191 70 I CB 0.180 38.324 38.000 0.240 0.000 1.343 70 I HN 0.589 9.348 8.210 0.269 -0.387 0.458 71 Q N 8.115 127.973 119.800 0.097 0.000 2.290 71 Q HA 0.525 nan 4.340 nan 0.000 0.269 71 Q C -1.552 174.431 176.000 -0.028 0.000 1.016 71 Q CA -2.036 53.773 55.803 0.009 0.000 0.754 71 Q CB 3.429 32.156 28.738 -0.020 0.000 1.247 71 Q HN 0.790 9.118 8.270 0.097 0.000 0.451 72 G N 3.518 112.327 108.800 0.015 0.000 2.476 72 G HA2 0.489 nan 3.960 nan 0.000 0.286 72 G HA3 0.489 nan 3.960 nan 0.000 0.286 72 G C -1.786 173.114 174.900 -0.000 0.000 1.177 72 G CA -1.313 43.817 45.100 0.050 0.000 0.870 72 G HN 0.041 8.345 8.290 0.023 0.000 0.528 73 V N 1.472 121.391 119.914 0.009 0.000 2.385 73 V HA 0.123 nan 4.120 nan 0.000 0.269 73 V C -0.595 175.572 176.094 0.122 0.000 1.043 73 V CA 0.466 62.768 62.300 0.004 0.000 0.906 73 V CB -0.881 30.896 31.823 -0.077 0.000 0.995 73 V HN -0.041 8.169 8.190 0.033 0.000 0.467 74 G N 3.803 112.642 108.800 0.065 0.000 3.341 74 G HA2 0.310 nan 3.960 nan 0.000 0.177 74 G HA3 0.310 nan 3.960 nan 0.000 0.177 74 G C -0.570 174.367 174.900 0.061 0.000 1.236 74 G CA -0.552 44.584 45.100 0.061 0.000 0.888 74 G HN -0.312 7.989 8.290 0.019 0.000 0.644 75 G N 1.647 110.462 108.800 0.025 0.000 2.629 75 G HA2 -0.358 nan 3.960 nan 0.000 0.313 75 G HA3 -0.358 nan 3.960 nan 0.000 0.313 75 G C 0.164 175.084 174.900 0.033 0.000 1.217 75 G CA 0.978 46.090 45.100 0.020 0.000 0.994 75 G HN -0.145 8.152 8.290 0.011 0.000 0.549 76 A N 2.843 125.691 122.820 0.046 0.000 2.209 76 A HA -0.019 nan 4.320 nan 0.000 0.212 76 A C 0.162 177.813 177.584 0.111 0.000 1.158 76 A CA 0.548 52.618 52.037 0.055 0.000 0.742 76 A CB 0.498 19.524 19.000 0.045 0.000 0.790 76 A HN -0.211 8.282 8.150 0.040 -0.320 0.472 77 Y N 0.590 120.874 120.300 -0.026 0.000 2.613 77 Y HA -0.052 nan 4.550 nan 0.000 0.354 77 Y C -0.587 175.300 175.900 -0.020 0.000 1.063 77 Y CA -2.231 55.853 58.100 -0.027 0.000 1.384 77 Y CB -0.290 38.145 38.460 -0.041 0.000 1.199 77 Y HN -0.234 8.009 8.280 0.187 0.149 0.517 78 R N 7.640 128.034 120.500 -0.177 0.000 2.246 78 R HA -0.109 nan 4.340 nan 0.000 0.199 78 R C -0.619 175.425 176.300 -0.426 0.000 0.984 78 R CA -0.150 55.801 56.100 -0.249 0.000 1.015 78 R CB -0.318 29.921 30.300 -0.102 0.000 0.930 78 R HN -0.135 8.140 8.270 0.009 0.000 0.475 79 A N -1.508 120.899 122.820 -0.688 0.000 2.739 79 A HA -0.260 nan 4.320 nan 0.000 0.296 79 A C -0.741 176.734 177.584 -0.182 0.000 1.488 79 A CA 0.327 52.044 52.037 -0.533 0.000 0.746 79 A CB -1.672 16.930 19.000 -0.663 0.000 1.047 79 A HN 0.148 7.842 8.150 -0.701 0.035 0.477 80 T N 0.763 115.260 114.554 -0.095 0.000 2.907 80 T HA 0.026 nan 4.350 nan 0.000 0.298 80 T C 1.264 175.956 174.700 -0.014 0.000 1.017 80 T CA 0.034 62.108 62.100 -0.044 0.000 1.118 80 T CB 1.001 69.854 68.868 -0.025 0.000 0.948 80 T HN 0.010 8.204 8.240 -0.078 0.000 0.531 81 L N 6.003 127.219 121.223 -0.012 0.000 2.083 81 L HA -0.176 nan 4.340 nan 0.000 0.209 81 L C 2.336 179.207 176.870 0.001 0.000 1.083 81 L CA 2.869 57.707 54.840 -0.003 0.000 0.752 81 L CB -0.960 41.097 42.059 -0.004 0.000 0.899 81 L HN 0.419 8.638 8.230 -0.018 0.000 0.433 82 G N -3.276 105.524 108.800 0.000 0.000 2.448 82 G HA2 -0.265 nan 3.960 nan 0.000 0.219 82 G HA3 -0.265 nan 3.960 nan 0.000 0.219 82 G C 1.151 176.056 174.900 0.009 0.000 1.127 82 G CA 1.919 47.020 45.100 0.003 0.000 0.766 82 G HN 0.417 8.706 8.290 -0.003 0.000 0.552 83 D N 1.157 121.568 120.400 0.018 0.000 2.348 83 D HA -0.045 nan 4.640 nan 0.000 0.216 83 D C 2.136 178.453 176.300 0.029 0.000 0.970 83 D CA 2.017 56.035 54.000 0.030 0.000 0.889 83 D CB -0.494 40.338 40.800 0.054 0.000 0.912 83 D HN -0.629 7.722 8.370 0.017 0.030 0.524 84 N N 0.454 119.167 118.700 0.022 0.000 2.223 84 N HA -0.289 nan 4.740 nan 0.000 0.185 84 N C 0.707 176.218 175.510 0.001 0.000 1.016 84 N CA 2.944 56.001 53.050 0.012 0.000 0.863 84 N CB -0.014 38.473 38.487 0.001 0.000 0.983 84 N HN -0.455 7.890 8.380 0.019 0.046 0.429 85 A N -2.128 120.692 122.820 0.000 0.000 2.206 85 A HA -0.009 nan 4.320 nan 0.000 0.211 85 A C 0.114 177.697 177.584 -0.002 0.000 1.158 85 A CA 0.053 52.087 52.037 -0.004 0.000 0.761 85 A CB 0.161 19.159 19.000 -0.004 0.000 0.801 85 A HN -0.659 7.466 8.150 0.003 0.026 0.473 86 L N -1.071 120.154 121.223 0.003 0.000 2.472 86 L HA 0.115 nan 4.340 nan 0.000 0.260 86 L C -0.596 176.274 176.870 0.001 0.000 1.209 86 L CA -1.834 53.008 54.840 0.004 0.000 0.817 86 L CB -0.706 41.360 42.059 0.010 0.000 1.106 86 L HN -0.678 7.382 8.230 0.008 0.175 0.479 87 P HA -0.288 nan 4.420 nan 0.000 0.217 87 P C 0.235 177.532 177.300 -0.004 0.000 1.158 87 P CA 2.908 66.007 63.100 -0.003 0.000 0.887 87 P CB 0.116 31.815 31.700 -0.002 0.000 0.792 88 R N -6.298 114.202 120.500 -0.000 0.000 2.466 88 R HA 0.083 nan 4.340 nan 0.000 0.279 88 R C 0.179 176.482 176.300 0.005 0.000 0.976 88 R CA -0.763 55.338 56.100 0.002 0.000 1.081 88 R CB -0.415 29.888 30.300 0.004 0.000 1.215 88 R HN -0.099 8.172 8.270 0.002 0.000 0.546 89 G N -2.554 106.248 108.800 0.003 0.000 2.157 89 G HA2 -0.270 nan 3.960 nan 0.000 0.248 89 G HA3 -0.270 nan 3.960 nan 0.000 0.248 89 G C -1.837 173.076 174.900 0.021 0.000 0.979 89 G CA 0.135 45.239 45.100 0.008 0.000 0.650 89 G HN 0.075 8.175 8.290 0.000 0.189 0.529 90 T N -2.832 111.734 114.554 0.019 0.000 2.693 90 T HA 0.135 nan 4.350 nan 0.000 0.304 90 T C -1.876 172.840 174.700 0.028 0.000 1.471 90 T CA -1.185 60.936 62.100 0.035 0.000 0.993 90 T CB 1.846 70.717 68.868 0.006 0.000 1.554 90 T HN -0.901 7.289 8.240 0.012 0.057 0.496 91 S N 0.780 116.507 115.700 0.044 0.000 2.610 91 S HA 0.356 nan 4.470 nan 0.000 0.273 91 S C 1.414 176.024 174.600 0.018 0.000 1.274 91 S CA -0.708 57.513 58.200 0.035 0.000 1.023 91 S CB 1.489 64.721 63.200 0.053 0.000 0.962 91 S HN 0.462 8.817 8.310 0.076 0.000 0.523 92 S N 4.417 120.126 115.700 0.013 0.000 2.370 92 S HA -0.309 nan 4.470 nan 0.000 0.226 92 S C 1.695 176.301 174.600 0.010 0.000 1.033 92 S CA 3.387 61.591 58.200 0.008 0.000 1.011 92 S CB -0.314 62.891 63.200 0.008 0.000 0.852 92 S HN 0.742 9.060 8.310 0.015 0.000 0.457 93 A N -0.071 122.761 122.820 0.020 0.000 1.940 93 A HA -0.188 nan 4.320 nan 0.000 0.219 93 A C 1.737 179.338 177.584 0.028 0.000 1.176 93 A CA 2.762 54.813 52.037 0.024 0.000 0.631 93 A CB -0.890 18.129 19.000 0.031 0.000 0.814 93 A HN 0.265 8.429 8.150 0.023 0.000 0.446 94 A N -1.239 121.604 122.820 0.039 0.000 1.898 94 A HA -0.260 nan 4.320 nan 0.000 0.216 94 A C 1.965 179.504 177.584 -0.075 0.000 1.181 94 A CA 2.786 54.831 52.037 0.014 0.000 0.620 94 A CB -0.651 18.371 19.000 0.037 0.000 0.819 94 A HN -0.400 7.696 8.150 0.048 0.084 0.442 95 I N -1.447 119.087 120.570 -0.059 0.000 2.208 95 I HA -0.645 nan 4.170 nan 0.000 0.245 95 I C 2.047 178.151 176.117 -0.022 0.000 1.097 95 I CA 4.349 65.618 61.300 -0.050 0.000 1.363 95 I CB -0.377 37.607 38.000 -0.027 0.000 1.051 95 I HN -0.233 7.955 8.210 -0.037 0.000 0.413 96 R N -1.514 118.981 120.500 -0.009 0.000 2.096 96 R HA -0.410 nan 4.340 nan 0.000 0.235 96 R C 2.344 178.642 176.300 -0.003 0.000 1.127 96 R CA 3.922 60.023 56.100 0.002 0.000 0.968 96 R CB -0.400 29.903 30.300 0.006 0.000 0.861 96 R HN -0.064 8.202 8.270 -0.007 0.000 0.440 97 E N 0.291 120.483 120.200 -0.014 0.000 2.031 97 E HA -0.273 nan 4.350 nan 0.000 0.193 97 E C 2.124 178.687 176.600 -0.061 0.000 0.994 97 E CA 2.723 59.109 56.400 -0.024 0.000 0.800 97 E CB -0.496 29.202 29.700 -0.005 0.000 0.752 97 E HN -0.381 7.890 8.360 -0.011 0.083 0.447 98 M N 0.174 119.718 119.600 -0.093 0.000 2.175 98 M HA -0.313 nan 4.480 nan 0.000 0.264 98 M C 2.051 178.319 176.300 -0.053 0.000 1.063 98 M CA 3.837 59.044 55.300 -0.156 0.000 1.119 98 M CB 0.033 32.530 32.600 -0.172 0.000 1.377 98 M HN -0.286 7.949 8.290 -0.092 0.000 0.415 99 L N -2.090 119.174 121.223 0.068 0.000 2.042 99 L HA -0.440 nan 4.340 nan 0.000 0.210 99 L C 2.063 178.999 176.870 0.110 0.000 1.076 99 L CA 3.014 57.949 54.840 0.160 0.000 0.749 99 L CB -0.583 41.529 42.059 0.087 0.000 0.893 99 L HN 0.576 8.824 8.230 0.030 0.000 0.432 100 G N -1.694 107.126 108.800 0.035 0.000 2.422 100 G HA2 -0.334 nan 3.960 nan 0.000 0.218 100 G HA3 -0.334 nan 3.960 nan 0.000 0.218 100 G C 1.058 175.958 174.900 -0.001 0.000 1.146 100 G CA 2.069 47.181 45.100 0.019 0.000 0.769 100 G HN 0.040 8.340 8.290 0.016 0.000 0.547 101 L N 1.430 122.610 121.223 -0.071 0.000 2.072 101 L HA -0.321 nan 4.340 nan 0.000 0.205 101 L C 2.088 178.894 176.870 -0.106 0.000 1.079 101 L CA 2.729 57.490 54.840 -0.131 0.000 0.752 101 L CB -0.167 41.737 42.059 -0.259 0.000 0.906 101 L HN -0.375 7.704 8.230 -0.095 0.095 0.436 102 F N -0.895 119.048 119.950 -0.012 0.000 2.134 102 F HA -0.484 nan 4.527 nan 0.000 0.299 102 F C 2.438 178.242 175.800 0.008 0.000 1.097 102 F CA 4.181 62.179 58.000 -0.005 0.000 1.264 102 F CB -0.907 38.080 39.000 -0.022 0.000 1.001 102 F HN -0.087 8.127 8.300 -0.142 0.000 0.479 103 Q N -1.382 118.533 119.800 0.192 0.000 2.050 103 Q HA -0.422 nan 4.340 nan 0.000 0.202 103 Q C 2.587 178.639 176.000 0.087 0.000 0.980 103 Q CA 3.545 59.416 55.803 0.114 0.000 0.840 103 Q CB -0.309 28.476 28.738 0.079 0.000 0.898 103 Q HN 0.182 8.565 8.270 0.188 0.000 0.424 104 Q N -0.541 119.300 119.800 0.069 0.000 2.096 104 Q HA -0.389 nan 4.340 nan 0.000 0.204 104 Q C 2.327 178.383 176.000 0.093 0.000 0.982 104 Q CA 3.121 58.961 55.803 0.061 0.000 0.850 104 Q CB -0.109 28.649 28.738 0.034 0.000 0.901 104 Q HN 0.146 8.343 8.270 0.057 0.107 0.422 105 A N -0.922 121.964 122.820 0.110 0.000 1.902 105 A HA -0.358 nan 4.320 nan 0.000 0.217 105 A C 2.067 179.722 177.584 0.118 0.000 1.181 105 A CA 3.242 55.365 52.037 0.143 0.000 0.623 105 A CB -0.796 18.296 19.000 0.154 0.000 0.818 105 A HN 0.302 8.510 8.150 0.095 0.000 0.443 106 N N -3.927 114.838 118.700 0.108 0.000 2.216 106 N HA -0.176 nan 4.740 nan 0.000 0.183 106 N C 1.684 177.231 175.510 0.061 0.000 1.017 106 N CA 2.527 55.623 53.050 0.077 0.000 0.861 106 N CB 0.280 38.810 38.487 0.073 0.000 0.986 106 N HN -0.294 8.161 8.380 0.125 0.000 0.428 107 T N 1.180 115.773 114.554 0.066 0.000 2.770 107 T HA -0.116 nan 4.350 nan 0.000 0.263 107 T C 1.225 175.963 174.700 0.063 0.000 1.039 107 T CA 2.823 64.956 62.100 0.055 0.000 1.142 107 T CB 0.045 68.944 68.868 0.051 0.000 0.868 107 T HN -0.119 8.085 8.240 0.075 0.081 0.435 108 K N -0.369 120.085 120.400 0.089 0.000 2.062 108 K HA -0.081 nan 4.320 nan 0.000 0.205 108 K C 0.571 177.228 176.600 0.095 0.000 1.051 108 K CA 2.328 58.684 56.287 0.115 0.000 0.941 108 K CB 0.931 33.547 32.500 0.193 0.000 0.719 108 K HN 0.030 8.339 8.250 0.098 0.000 0.440 109 c N 0.372 119.016 118.600 0.074 0.000 3.335 109 c HA 0.520 nan 4.570 nan 0.000 0.217 109 c C -1.618 172.469 174.090 -0.005 0.000 1.330 109 c CA -2.443 53.890 56.329 0.006 0.000 1.470 109 c CB -1.319 41.149 42.510 -0.070 0.000 1.806 109 c HN -0.078 8.204 8.230 0.088 0.000 0.468 110 P HA -0.113 nan 4.420 nan 0.000 0.226 110 P C -0.217 177.074 177.300 -0.015 0.000 1.153 110 P CA 1.981 65.083 63.100 0.003 0.000 0.777 110 P CB 0.113 31.817 31.700 0.007 0.000 0.794 111 D N -1.212 119.167 120.400 -0.034 0.000 2.339 111 D HA 0.047 nan 4.640 nan 0.000 0.217 111 D C -1.084 175.174 176.300 -0.070 0.000 1.050 111 D CA -0.026 53.946 54.000 -0.047 0.000 0.856 111 D CB -0.087 40.682 40.800 -0.052 0.000 0.922 111 D HN 0.161 8.469 8.370 -0.039 0.038 0.518 112 A N -0.195 122.575 122.820 -0.082 0.000 2.371 112 A HA 0.253 nan 4.320 nan 0.000 0.257 112 A C -0.040 177.502 177.584 -0.071 0.000 1.089 112 A CA 0.024 51.993 52.037 -0.114 0.000 0.794 112 A CB 0.602 19.515 19.000 -0.145 0.000 1.029 112 A HN -0.486 7.458 8.150 -0.067 0.167 0.488 113 T N 3.909 118.407 114.554 -0.093 0.000 2.856 113 T HA 0.262 nan 4.350 nan 0.000 0.292 113 T C -0.723 173.972 174.700 -0.009 0.000 0.980 113 T CA 0.818 62.886 62.100 -0.052 0.000 1.091 113 T CB 0.499 69.315 68.868 -0.087 0.000 0.936 113 T HN 0.258 8.412 8.240 -0.143 0.000 0.503 114 L N 5.294 126.553 121.223 0.060 0.000 2.343 114 L HA 0.987 nan 4.340 nan 0.000 0.275 114 L C -1.350 175.635 176.870 0.190 0.000 1.056 114 L CA -0.887 54.041 54.840 0.146 0.000 0.804 114 L CB 1.405 43.587 42.059 0.204 0.000 1.203 114 L HN 0.324 8.586 8.230 0.054 0.000 0.440 115 I N -5.588 115.157 120.570 0.291 0.000 2.994 115 I HA 0.955 nan 4.170 nan 0.000 0.306 115 I C -2.336 174.076 176.117 0.491 0.000 1.195 115 I CA -1.796 59.731 61.300 0.378 0.000 1.001 115 I CB 3.932 42.160 38.000 0.381 0.000 1.244 115 I HN 0.625 9.023 8.210 0.312 0.000 0.437 116 A N -0.199 122.898 122.820 0.462 0.000 2.593 116 A HA 0.979 nan 4.320 nan 0.000 0.290 116 A C -2.242 175.559 177.584 0.361 0.000 1.126 116 A CA -1.481 50.719 52.037 0.271 0.000 0.695 116 A CB 3.626 22.782 19.000 0.260 0.000 1.290 116 A HN 0.313 8.733 8.150 0.450 0.000 0.414 117 G N -3.683 105.221 108.800 0.174 0.000 2.576 117 G HA2 0.650 nan 3.960 nan 0.000 0.290 117 G HA3 0.650 nan 3.960 nan 0.000 0.290 117 G C -2.720 172.179 174.900 -0.001 0.000 1.442 117 G CA 0.197 45.487 45.100 0.317 0.000 0.792 117 G HN -0.203 8.056 8.290 -0.051 0.000 0.491 118 G N -2.851 105.984 108.800 0.058 0.000 2.632 118 G HA2 0.569 nan 3.960 nan 0.000 0.292 118 G HA3 0.569 nan 3.960 nan 0.000 0.292 118 G C -3.543 171.492 174.900 0.225 0.000 1.465 118 G CA 0.380 45.359 45.100 -0.201 0.000 0.824 118 G HN -0.140 8.297 8.290 0.244 0.000 0.509 119 Y N 2.581 122.901 120.300 0.033 0.000 2.376 119 Y HA 0.681 nan 4.550 nan 0.000 0.340 119 Y C -1.290 174.688 175.900 0.130 0.000 0.965 119 Y CA -3.293 54.907 58.100 0.167 0.000 1.078 119 Y CB 2.912 41.467 38.460 0.159 0.000 1.193 119 Y HN -0.119 8.170 8.280 0.015 0.000 0.452 120 S N 6.370 121.998 115.700 -0.120 0.000 4.064 120 S HA -0.629 nan 4.470 nan 0.000 0.625 120 S C 0.793 175.397 174.600 0.007 0.000 2.010 120 S CA 2.102 60.225 58.200 -0.129 0.000 4.186 120 S CB -0.268 62.594 63.200 -0.563 0.000 0.211 120 S HN 0.751 9.157 8.310 0.159 0.000 0.605 121 Q N 3.115 122.917 119.800 0.003 0.000 2.181 121 Q HA -0.284 nan 4.340 nan 0.000 0.205 121 Q C 2.005 178.037 176.000 0.053 0.000 0.980 121 Q CA 2.764 58.605 55.803 0.064 0.000 0.862 121 Q CB -0.113 28.695 28.738 0.117 0.000 0.905 121 Q HN 0.569 8.816 8.270 -0.039 0.000 0.429 122 G N -2.780 106.050 108.800 0.050 0.000 2.448 122 G HA2 -0.279 nan 3.960 nan 0.000 0.219 122 G HA3 -0.279 nan 3.960 nan 0.000 0.219 122 G C 0.288 175.126 174.900 -0.103 0.000 1.127 122 G CA 1.493 46.548 45.100 -0.075 0.000 0.766 122 G HN 0.018 8.329 8.290 0.054 0.011 0.552 123 A N 1.737 124.559 122.820 0.002 0.000 1.929 123 A HA -0.090 nan 4.320 nan 0.000 0.216 123 A C 1.680 179.301 177.584 0.061 0.000 1.176 123 A CA 2.664 54.708 52.037 0.011 0.000 0.628 123 A CB -0.710 18.363 19.000 0.121 0.000 0.816 123 A HN -0.226 7.714 8.150 0.041 0.235 0.444 124 A N -0.824 122.087 122.820 0.152 0.000 1.930 124 A HA -0.218 nan 4.320 nan 0.000 0.217 124 A C 1.733 179.335 177.584 0.030 0.000 1.175 124 A CA 2.822 54.955 52.037 0.161 0.000 0.627 124 A CB -0.652 18.406 19.000 0.097 0.000 0.815 124 A HN -0.481 7.750 8.150 0.135 0.000 0.443 125 L N -0.928 120.253 121.223 -0.070 0.000 2.017 125 L HA -0.349 nan 4.340 nan 0.000 0.208 125 L C 1.588 178.380 176.870 -0.130 0.000 1.073 125 L CA 2.722 57.463 54.840 -0.165 0.000 0.745 125 L CB -0.734 41.087 42.059 -0.396 0.000 0.894 125 L HN 0.194 8.309 8.230 -0.072 0.071 0.432 126 A N -1.635 121.105 122.820 -0.133 0.000 1.902 126 A HA -0.399 nan 4.320 nan 0.000 0.217 126 A C 1.838 179.368 177.584 -0.090 0.000 1.181 126 A CA 3.244 55.224 52.037 -0.096 0.000 0.623 126 A CB -1.096 17.831 19.000 -0.121 0.000 0.818 126 A HN 0.137 8.197 8.150 -0.151 0.000 0.443 127 A N -2.412 120.358 122.820 -0.082 0.000 1.930 127 A HA -0.268 nan 4.320 nan 0.000 0.217 127 A C 1.871 179.442 177.584 -0.021 0.000 1.175 127 A CA 2.846 54.852 52.037 -0.050 0.000 0.627 127 A CB -0.647 18.408 19.000 0.092 0.000 0.815 127 A HN -0.056 8.054 8.150 -0.066 0.000 0.443 128 A N -1.859 120.957 122.820 -0.007 0.000 1.929 128 A HA -0.197 nan 4.320 nan 0.000 0.216 128 A C 2.245 179.815 177.584 -0.023 0.000 1.176 128 A CA 2.862 54.894 52.037 -0.009 0.000 0.628 128 A CB -0.705 18.290 19.000 -0.009 0.000 0.816 128 A HN 0.069 8.134 8.150 -0.007 0.080 0.444 129 S N 0.026 115.714 115.700 -0.020 0.000 2.356 129 S HA -0.322 nan 4.470 nan 0.000 0.223 129 S C 2.194 176.764 174.600 -0.050 0.000 1.032 129 S CA 4.259 62.469 58.200 0.017 0.000 1.005 129 S CB -0.153 63.119 63.200 0.120 0.000 0.867 129 S HN -0.018 8.275 8.310 -0.029 0.000 0.449 130 I N 1.126 121.619 120.570 -0.128 0.000 2.315 130 I HA -0.478 nan 4.170 nan 0.000 0.248 130 I C 1.321 177.341 176.117 -0.162 0.000 1.117 130 I CA 4.022 65.157 61.300 -0.275 0.000 1.404 130 I CB -0.198 37.553 38.000 -0.416 0.000 1.071 130 I HN 0.047 8.198 8.210 -0.097 0.000 0.419 131 E N 0.852 121.000 120.200 -0.086 0.000 2.085 131 E HA -0.423 nan 4.350 nan 0.000 0.194 131 E C 2.568 179.147 176.600 -0.035 0.000 0.994 131 E CA 3.646 60.024 56.400 -0.037 0.000 0.801 131 E CB -0.244 29.450 29.700 -0.010 0.000 0.743 131 E HN -0.203 8.109 8.360 -0.079 0.000 0.453 132 D N -1.610 118.768 120.400 -0.037 0.000 2.323 132 D HA -0.093 nan 4.640 nan 0.000 0.209 132 D C 0.853 177.132 176.300 -0.034 0.000 0.973 132 D CA 0.900 54.885 54.000 -0.025 0.000 0.874 132 D CB 0.207 41.000 40.800 -0.012 0.000 0.930 132 D HN -0.449 7.897 8.370 -0.040 0.000 0.521 133 L N 0.708 121.889 121.223 -0.070 0.000 2.485 133 L HA -0.094 nan 4.340 nan 0.000 0.275 133 L C 0.285 177.115 176.870 -0.066 0.000 1.207 133 L CA -0.041 54.744 54.840 -0.091 0.000 0.855 133 L CB 0.990 42.914 42.059 -0.225 0.000 1.114 133 L HN -0.639 7.373 8.230 -0.094 0.162 0.485 134 D N 4.472 124.845 120.400 -0.044 0.000 2.531 134 D HA -0.091 nan 4.640 nan 0.000 0.239 134 D C 0.766 177.042 176.300 -0.040 0.000 1.144 134 D CA 0.900 54.882 54.000 -0.029 0.000 0.869 134 D CB 0.615 41.407 40.800 -0.014 0.000 1.160 134 D HN 0.161 8.512 8.370 -0.032 0.000 0.484 135 S N 7.250 122.935 115.700 -0.026 0.000 2.419 135 S HA -0.271 nan 4.470 nan 0.000 0.233 135 S C 1.228 175.817 174.600 -0.018 0.000 1.016 135 S CA 3.347 61.535 58.200 -0.020 0.000 0.974 135 S CB -0.273 62.922 63.200 -0.009 0.000 0.786 135 S HN 0.338 8.637 8.310 -0.018 0.000 0.492 136 A N 1.423 124.234 122.820 -0.016 0.000 1.969 136 A HA -0.131 nan 4.320 nan 0.000 0.218 136 A C 1.304 178.880 177.584 -0.014 0.000 1.169 136 A CA 2.554 54.584 52.037 -0.011 0.000 0.635 136 A CB -0.551 18.445 19.000 -0.006 0.000 0.810 136 A HN -0.282 8.124 8.150 -0.015 -0.265 0.445 137 I N -3.049 117.505 120.570 -0.027 0.000 2.480 137 I HA -0.261 nan 4.170 nan 0.000 0.251 137 I C 2.127 178.196 176.117 -0.080 0.000 1.124 137 I CA 2.368 63.647 61.300 -0.035 0.000 1.444 137 I CB 0.092 38.075 38.000 -0.028 0.000 1.098 137 I HN -0.597 7.501 8.210 -0.030 0.094 0.428 138 R N 1.106 121.543 120.500 -0.105 0.000 2.105 138 R HA -0.400 nan 4.340 nan 0.000 0.239 138 R C 2.349 178.655 176.300 0.011 0.000 1.135 138 R CA 3.921 59.957 56.100 -0.107 0.000 0.967 138 R CB -0.288 29.973 30.300 -0.065 0.000 0.861 138 R HN 0.348 8.564 8.270 -0.089 0.000 0.442 139 D N -1.188 119.219 120.400 0.011 0.000 2.263 139 D HA -0.153 nan 4.640 nan 0.000 0.208 139 D C 1.859 178.174 176.300 0.025 0.000 0.971 139 D CA 2.980 56.993 54.000 0.022 0.000 0.867 139 D CB -0.689 40.112 40.800 0.002 0.000 0.929 139 D HN -0.050 8.310 8.370 -0.007 0.005 0.492 140 K N -1.294 119.115 120.400 0.016 0.000 2.487 140 K HA -0.018 nan 4.320 nan 0.000 0.192 140 K C -0.474 176.156 176.600 0.051 0.000 1.027 140 K CA 0.278 56.579 56.287 0.023 0.000 1.054 140 K CB 0.521 33.033 32.500 0.019 0.000 0.824 140 K HN -0.250 7.827 8.250 -0.001 0.173 0.510 141 I N 0.590 121.204 120.570 0.075 0.000 2.308 141 I HA -0.049 nan 4.170 nan 0.000 0.293 141 I C -0.215 176.021 176.117 0.198 0.000 1.078 141 I CA -0.485 60.894 61.300 0.132 0.000 1.292 141 I CB -0.519 37.517 38.000 0.060 0.000 1.423 141 I HN -0.343 7.726 8.210 0.063 0.179 0.493 142 A N 8.541 131.443 122.820 0.135 0.000 1.969 142 A HA -0.103 nan 4.320 nan 0.000 0.218 142 A C -0.867 176.783 177.584 0.109 0.000 1.169 142 A CA 2.089 54.175 52.037 0.081 0.000 0.635 142 A CB 0.440 19.455 19.000 0.025 0.000 0.810 142 A HN 0.606 8.827 8.150 0.118 0.000 0.445 143 G N -6.732 102.206 108.800 0.230 0.000 2.667 143 G HA2 0.192 nan 3.960 nan 0.000 0.294 143 G HA3 0.192 nan 3.960 nan 0.000 0.294 143 G C -2.711 172.448 174.900 0.431 0.000 1.467 143 G CA -0.168 45.131 45.100 0.332 0.000 0.852 143 G HN -0.840 7.576 8.290 0.247 0.022 0.521 144 T N 2.642 117.499 114.554 0.504 0.000 2.881 144 T HA 0.758 nan 4.350 nan 0.000 0.290 144 T C -1.366 173.475 174.700 0.236 0.000 1.000 144 T CA -0.443 61.844 62.100 0.312 0.000 0.978 144 T CB 2.583 71.500 68.868 0.082 0.000 0.997 144 T HN 0.405 9.022 8.240 0.627 0.000 0.443 145 V N 0.788 120.819 119.914 0.195 0.000 2.513 145 V HA 1.106 nan 4.120 nan 0.000 0.299 145 V C -1.985 174.013 176.094 -0.160 0.000 1.035 145 V CA -2.843 59.443 62.300 -0.023 0.000 0.889 145 V CB 1.276 33.131 31.823 0.052 0.000 0.988 145 V HN 0.399 8.774 8.190 0.307 0.000 0.440 146 L N 2.517 123.541 121.223 -0.331 0.000 2.381 146 L HA 0.815 nan 4.340 nan 0.000 0.274 146 L C -1.390 175.305 176.870 -0.293 0.000 0.988 146 L CA -1.156 53.517 54.840 -0.278 0.000 0.824 146 L CB 3.028 44.831 42.059 -0.428 0.000 1.263 146 L HN 0.555 8.571 8.230 -0.356 0.000 0.410 147 F N 0.494 120.473 119.950 0.049 0.000 2.482 147 F HA 0.552 nan 4.527 nan 0.000 0.331 147 F C 0.279 175.991 175.800 -0.147 0.000 1.115 147 F CA -1.555 56.327 58.000 -0.197 0.000 0.955 147 F CB 1.897 40.694 39.000 -0.339 0.000 1.136 147 F HN 0.708 9.183 8.300 0.292 0.000 0.452 148 G N 3.646 112.359 108.800 -0.145 0.000 2.350 148 G HA2 -0.537 nan 3.960 nan 0.000 0.298 148 G HA3 -0.537 nan 3.960 nan 0.000 0.298 148 G C -1.215 173.906 174.900 0.368 0.000 1.037 148 G CA 0.669 45.958 45.100 0.316 0.000 1.074 148 G HN 0.643 8.694 8.290 -0.398 0.000 0.511 149 Y N 1.084 121.460 120.300 0.126 0.000 2.587 149 Y HA -0.092 nan 4.550 nan 0.000 0.344 149 Y C 0.187 176.128 175.900 0.070 0.000 1.061 149 Y CA -2.309 55.836 58.100 0.076 0.000 1.370 149 Y CB 0.438 38.917 38.460 0.033 0.000 1.163 149 Y HN -0.792 7.695 8.280 0.345 0.000 0.527 150 T N 3.978 118.604 114.554 0.120 0.000 3.035 150 T HA -0.172 nan 4.350 nan 0.000 0.268 150 T C 0.006 174.567 174.700 -0.233 0.000 1.109 150 T CA 1.596 63.670 62.100 -0.043 0.000 1.119 150 T CB -0.378 68.491 68.868 0.002 0.000 0.900 150 T HN 0.118 8.514 8.240 0.261 0.000 0.503 151 K N -1.743 118.305 120.400 -0.587 0.000 2.593 151 K HA 0.253 nan 4.320 nan 0.000 0.208 151 K C -0.283 175.745 176.600 -0.953 0.000 1.051 151 K CA -1.444 54.456 56.287 -0.646 0.000 1.111 151 K CB -1.069 31.171 32.500 -0.435 0.000 0.849 151 K HN -0.383 7.359 8.250 -0.780 0.040 0.479 152 N N 1.689 119.875 118.700 -0.857 0.000 2.084 152 N HA -0.305 nan 4.740 nan 0.000 0.190 152 N C 0.836 176.225 175.510 -0.203 0.000 1.030 152 N CA 4.083 56.854 53.050 -0.465 0.000 0.849 152 N CB 0.040 38.463 38.487 -0.106 0.000 1.012 152 N HN -0.335 7.588 8.380 -0.632 0.077 0.423 153 L N -1.368 119.763 121.223 -0.153 0.000 2.056 153 L HA -0.279 nan 4.340 nan 0.000 0.207 153 L C 2.344 179.163 176.870 -0.084 0.000 1.078 153 L CA 3.555 58.345 54.840 -0.083 0.000 0.749 153 L CB -0.259 41.763 42.059 -0.061 0.000 0.901 153 L HN 0.113 8.243 8.230 -0.167 0.000 0.433 154 Q N -1.651 118.078 119.800 -0.118 0.000 2.124 154 Q HA -0.341 nan 4.340 nan 0.000 0.202 154 Q C 1.519 177.478 176.000 -0.068 0.000 0.977 154 Q CA 3.387 59.138 55.803 -0.088 0.000 0.850 154 Q CB -0.365 28.314 28.738 -0.099 0.000 0.901 154 Q HN 0.284 8.457 8.270 -0.161 0.000 0.429 155 N N -3.230 115.413 118.700 -0.095 0.000 2.268 155 N HA 0.090 nan 4.740 nan 0.000 0.204 155 N C -0.928 174.592 175.510 0.017 0.000 1.124 155 N CA -0.879 52.159 53.050 -0.020 0.000 0.838 155 N CB 0.411 38.918 38.487 0.034 0.000 0.994 155 N HN -0.186 8.074 8.380 -0.179 0.012 0.489 156 R N -3.270 117.226 120.500 -0.008 0.000 3.405 156 R HA -0.446 nan 4.340 nan 0.000 0.258 156 R C 0.252 176.578 176.300 0.043 0.000 1.030 156 R CA 0.807 56.913 56.100 0.011 0.000 0.691 156 R CB -3.163 27.143 30.300 0.012 0.000 1.093 156 R HN -0.093 7.949 8.270 -0.038 0.204 0.448 157 G N -4.866 103.980 108.800 0.077 0.000 2.148 157 G HA2 -0.417 nan 3.960 nan 0.000 0.254 157 G HA3 -0.417 nan 3.960 nan 0.000 0.254 157 G C -0.550 174.457 174.900 0.179 0.000 0.981 157 G CA 0.249 45.435 45.100 0.143 0.000 0.670 157 G HN 0.578 8.777 8.290 0.039 0.115 0.528 158 R N -1.477 119.139 120.500 0.194 0.000 2.828 158 R HA 0.378 nan 4.340 nan 0.000 0.264 158 R C -1.443 174.982 176.300 0.207 0.000 1.022 158 R CA -2.867 53.326 56.100 0.155 0.000 1.021 158 R CB 2.239 32.599 30.300 0.100 0.000 1.163 158 R HN -0.469 7.742 8.270 0.177 0.166 0.494 159 I N 2.468 123.128 120.570 0.151 0.000 2.315 159 I HA 0.273 nan 4.170 nan 0.000 0.291 159 I C -1.888 174.307 176.117 0.131 0.000 1.006 159 I CA -3.291 58.084 61.300 0.124 0.000 1.265 159 I CB 0.867 38.903 38.000 0.060 0.000 1.387 159 I HN 0.459 8.763 8.210 0.156 0.000 0.475 160 P HA -0.179 nan 4.420 nan 0.000 0.261 160 P C -1.614 175.732 177.300 0.077 0.000 1.173 160 P CA 1.145 64.288 63.100 0.072 0.000 0.760 160 P CB 0.165 31.894 31.700 0.049 0.000 0.783 161 N N -3.460 115.284 118.700 0.073 0.000 2.828 161 N HA -0.446 nan 4.740 nan 0.000 0.248 161 N C -2.080 173.516 175.510 0.143 0.000 1.044 161 N CA 1.303 54.397 53.050 0.073 0.000 0.851 161 N CB -1.391 37.123 38.487 0.044 0.000 1.136 161 N HN 0.257 8.673 8.380 0.060 0.000 0.572 162 Y N 0.041 120.330 120.300 -0.019 0.000 2.442 162 Y HA 0.332 nan 4.550 nan 0.000 0.344 162 Y C -2.668 173.227 175.900 -0.008 0.000 0.976 162 Y CA -2.831 55.256 58.100 -0.022 0.000 1.040 162 Y CB 2.933 41.375 38.460 -0.030 0.000 1.228 162 Y HN -0.716 7.629 8.280 0.183 0.045 0.451 163 P HA 0.066 nan 4.420 nan 0.000 0.275 163 P C -0.426 176.745 177.300 -0.216 0.000 1.228 163 P CA -0.424 62.521 63.100 -0.259 0.000 0.786 163 P CB 1.144 32.685 31.700 -0.265 0.000 0.927 164 A N 3.208 125.973 122.820 -0.091 0.000 1.940 164 A HA -0.251 nan 4.320 nan 0.000 0.219 164 A C 1.912 179.478 177.584 -0.030 0.000 1.176 164 A CA 2.962 54.974 52.037 -0.042 0.000 0.631 164 A CB -0.794 18.192 19.000 -0.023 0.000 0.814 164 A HN 0.433 8.540 8.150 -0.072 0.000 0.446 165 D N -4.572 115.802 120.400 -0.044 0.000 2.310 165 D HA -0.231 nan 4.640 nan 0.000 0.212 165 D C 1.454 177.799 176.300 0.075 0.000 0.965 165 D CA 2.417 56.424 54.000 0.011 0.000 0.879 165 D CB -0.869 39.918 40.800 -0.021 0.000 0.921 165 D HN 0.461 8.769 8.370 -0.075 0.017 0.510 166 R N -2.458 118.029 120.500 -0.021 0.000 2.334 166 R HA 0.179 nan 4.340 nan 0.000 0.216 166 R C -0.825 175.704 176.300 0.380 0.000 0.905 166 R CA -0.217 55.932 56.100 0.083 0.000 1.064 166 R CB 0.567 30.700 30.300 -0.279 0.000 1.046 166 R HN -0.663 7.475 8.270 -0.165 0.033 0.508 167 T N 1.079 115.773 114.554 0.233 0.000 2.824 167 T HA 0.558 nan 4.350 nan 0.000 0.280 167 T C -1.246 173.321 174.700 -0.222 0.000 0.995 167 T CA -0.286 61.888 62.100 0.123 0.000 1.009 167 T CB 1.114 70.028 68.868 0.077 0.000 0.955 167 T HN -0.506 7.624 8.240 0.125 0.185 0.452 168 K N 7.038 127.125 120.400 -0.522 0.000 2.578 168 K HA 0.365 nan 4.320 nan 0.000 0.250 168 K C -2.270 173.931 176.600 -0.665 0.000 0.955 168 K CA -1.312 54.464 56.287 -0.852 0.000 0.825 168 K CB 2.930 34.476 32.500 -1.590 0.000 1.151 168 K HN 0.398 8.440 8.250 -0.347 0.000 0.432 169 V N 5.853 125.427 119.914 -0.566 0.000 2.427 169 V HA 0.596 nan 4.120 nan 0.000 0.286 169 V C -0.577 175.210 176.094 -0.513 0.000 1.034 169 V CA -0.659 61.410 62.300 -0.385 0.000 0.893 169 V CB 0.667 32.410 31.823 -0.134 0.000 0.982 169 V HN 0.230 8.113 8.190 -0.512 0.000 0.452 170 F N 7.016 126.851 119.950 -0.191 0.000 2.347 170 F HA 0.300 nan 4.527 nan 0.000 0.366 170 F C -1.599 174.267 175.800 0.111 0.000 1.107 170 F CA -1.475 56.511 58.000 -0.023 0.000 1.058 170 F CB 1.669 40.657 39.000 -0.019 0.000 1.236 170 F HN 1.017 9.262 8.300 -0.091 0.000 0.456 171 c N 5.789 124.600 118.600 0.351 0.000 2.383 171 c HA 0.324 nan 4.570 nan 0.000 0.330 171 c C -1.069 173.255 174.090 0.391 0.000 1.168 171 c CA -1.411 55.158 56.329 0.401 0.000 1.374 171 c CB 1.021 43.675 42.510 0.239 0.000 2.014 171 c HN 0.488 8.867 8.230 0.248 0.000 0.439 172 N N 6.582 125.559 118.700 0.462 0.000 2.508 172 N HA 0.058 nan 4.740 nan 0.000 0.264 172 N C 0.381 175.986 175.510 0.158 0.000 1.216 172 N CA 0.049 53.233 53.050 0.222 0.000 0.943 172 N CB 1.202 39.712 38.487 0.039 0.000 1.113 172 N HN 0.452 9.266 8.380 0.724 0.000 0.447 173 T N 1.204 115.819 114.554 0.103 0.000 2.902 173 T HA -0.111 nan 4.350 nan 0.000 0.301 173 T C 1.014 175.754 174.700 0.067 0.000 1.012 173 T CA 2.411 64.557 62.100 0.076 0.000 1.151 173 T CB -0.020 68.881 68.868 0.055 0.000 0.946 173 T HN 0.361 8.658 8.240 0.095 0.000 0.542 174 G N 6.738 115.576 108.800 0.064 0.000 2.199 174 G HA2 -0.361 nan 3.960 nan 0.000 0.254 174 G HA3 -0.361 nan 3.960 nan 0.000 0.254 174 G C -1.218 173.729 174.900 0.078 0.000 0.982 174 G CA -0.243 44.891 45.100 0.056 0.000 0.632 174 G HN 0.340 8.668 8.290 0.063 0.000 0.529 175 D N 1.922 122.394 120.400 0.121 0.000 2.374 175 D HA 0.124 nan 4.640 nan 0.000 0.240 175 D C 0.883 177.254 176.300 0.118 0.000 1.229 175 D CA -1.135 52.969 54.000 0.173 0.000 0.895 175 D CB -0.290 40.707 40.800 0.329 0.000 1.046 175 D HN -0.397 7.866 8.370 0.128 0.184 0.498 176 L N 5.120 126.377 121.223 0.056 0.000 2.362 176 L HA -0.225 nan 4.340 nan 0.000 0.219 176 L C 1.300 178.168 176.870 -0.004 0.000 1.134 176 L CA 2.111 56.962 54.840 0.019 0.000 0.807 176 L CB -0.501 41.556 42.059 -0.003 0.000 0.927 176 L HN 0.113 8.372 8.230 0.049 0.000 0.447 177 V N -5.137 114.763 119.914 -0.023 0.000 2.970 177 V HA -0.126 nan 4.120 nan 0.000 0.260 177 V C 1.635 177.732 176.094 0.005 0.000 1.100 177 V CA 2.555 64.827 62.300 -0.047 0.000 1.122 177 V CB -1.289 30.463 31.823 -0.119 0.000 0.721 177 V HN -0.443 7.922 8.190 -0.023 -0.190 0.483 178 c N -0.986 117.653 118.600 0.065 0.000 2.562 178 c HA 0.008 nan 4.570 nan 0.000 0.266 178 c C 0.880 174.980 174.090 0.016 0.000 1.382 178 c CA 2.134 58.501 56.329 0.063 0.000 1.742 178 c CB -1.582 41.013 42.510 0.141 0.000 1.812 178 c HN -0.066 8.188 8.230 0.098 0.035 0.559 179 T N 0.166 114.724 114.554 0.007 0.000 3.252 179 T HA 0.234 nan 4.350 nan 0.000 0.286 179 T C 0.023 174.712 174.700 -0.020 0.000 1.013 179 T CA 0.026 62.126 62.100 -0.001 0.000 0.914 179 T CB -0.615 68.264 68.868 0.020 0.000 1.131 179 T HN -0.456 7.592 8.240 0.009 0.197 0.529 180 G N 0.735 109.511 108.800 -0.039 0.000 2.157 180 G HA2 -0.331 nan 3.960 nan 0.000 0.239 180 G HA3 -0.331 nan 3.960 nan 0.000 0.239 180 G C -0.941 173.935 174.900 -0.040 0.000 0.982 180 G CA 0.009 45.081 45.100 -0.046 0.000 0.650 180 G HN -0.343 7.859 8.290 -0.047 0.060 0.527 181 S N -0.104 115.573 115.700 -0.038 0.000 2.759 181 S HA 0.327 nan 4.470 nan 0.000 0.310 181 S C -0.112 174.456 174.600 -0.053 0.000 1.123 181 S CA -1.833 56.345 58.200 -0.038 0.000 0.959 181 S CB 1.603 64.786 63.200 -0.028 0.000 1.172 181 S HN -0.509 7.780 8.310 -0.036 0.000 0.539 182 L N 0.109 121.301 121.223 -0.052 0.000 3.069 182 L HA 0.240 nan 4.340 nan 0.000 0.271 182 L C -0.372 176.452 176.870 -0.077 0.000 1.201 182 L CA -0.594 54.205 54.840 -0.069 0.000 1.015 182 L CB 0.668 42.697 42.059 -0.050 0.000 1.371 182 L HN 0.157 8.363 8.230 -0.041 0.000 0.574 183 I N 1.047 121.580 120.570 -0.062 0.000 2.556 183 I HA -0.175 nan 4.170 nan 0.000 0.284 183 I C -0.445 175.625 176.117 -0.078 0.000 1.114 183 I CA 0.650 61.920 61.300 -0.050 0.000 1.418 183 I CB 0.318 38.303 38.000 -0.026 0.000 1.394 183 I HN -0.714 7.466 8.210 -0.051 0.000 0.552 184 V N 7.930 127.806 119.914 -0.063 0.000 2.385 184 V HA 0.064 nan 4.120 nan 0.000 0.269 184 V C -0.886 175.224 176.094 0.025 0.000 1.043 184 V CA 0.192 62.461 62.300 -0.050 0.000 0.906 184 V CB -0.068 31.762 31.823 0.012 0.000 0.995 184 V HN 0.288 8.455 8.190 -0.039 0.000 0.467 185 A N 7.619 130.473 122.820 0.056 0.000 2.346 185 A HA 0.416 nan 4.320 nan 0.000 0.313 185 A C -0.382 177.263 177.584 0.102 0.000 1.140 185 A CA -1.207 50.869 52.037 0.065 0.000 0.826 185 A CB 2.127 21.156 19.000 0.048 0.000 1.332 185 A HN 0.028 8.214 8.150 0.060 0.000 0.457 186 A N -1.044 121.816 122.820 0.067 0.000 1.986 186 A HA -0.146 nan 4.320 nan 0.000 0.220 186 A C -0.577 177.033 177.584 0.045 0.000 1.171 186 A CA 3.877 55.947 52.037 0.056 0.000 0.640 186 A CB -2.212 16.804 19.000 0.027 0.000 0.811 186 A HN 0.715 8.894 8.150 0.050 0.000 0.451 187 P HA -0.169 nan 4.420 nan 0.000 0.225 187 P C 1.175 178.458 177.300 -0.029 0.000 1.148 187 P CA 2.223 65.311 63.100 -0.020 0.000 0.779 187 P CB -0.325 31.385 31.700 0.016 0.000 0.780 188 H N -0.599 118.501 119.070 0.051 0.000 2.491 188 H HA -0.154 nan 4.556 nan 0.000 0.290 188 H C 0.786 176.277 175.328 0.271 0.000 1.050 188 H CA 2.631 58.826 56.048 0.245 0.000 1.309 188 H CB 0.168 30.076 29.762 0.244 0.000 1.392 188 H HN -0.184 8.093 8.280 0.241 0.147 0.554 189 L N -3.449 117.834 121.223 0.100 0.000 2.741 189 L HA 0.112 nan 4.340 nan 0.000 0.237 189 L C -0.362 176.445 176.870 -0.105 0.000 1.178 189 L CA -1.200 53.665 54.840 0.042 0.000 0.973 189 L CB -0.955 41.147 42.059 0.072 0.000 1.255 189 L HN -0.521 7.604 8.230 0.094 0.161 0.498 190 A N -1.524 121.126 122.820 -0.283 0.000 2.713 190 A HA 0.316 nan 4.320 nan 0.000 0.296 190 A C -0.159 177.180 177.584 -0.408 0.000 1.255 190 A CA 0.087 51.941 52.037 -0.305 0.000 0.955 190 A CB -0.060 18.783 19.000 -0.261 0.000 1.149 190 A HN -0.830 6.993 8.150 -0.413 0.079 0.538 191 Y N -2.770 117.426 120.300 -0.173 0.000 2.457 191 Y HA -0.005 nan 4.550 nan 0.000 0.263 191 Y C 1.377 177.067 175.900 -0.351 0.000 1.164 191 Y CA -0.338 57.620 58.100 -0.236 0.000 1.274 191 Y CB -0.245 38.021 38.460 -0.324 0.000 1.097 191 Y HN -0.058 8.025 8.280 -0.229 0.060 0.523 192 G N 1.049 109.730 108.800 -0.199 0.000 2.529 192 G HA2 -0.350 nan 3.960 nan 0.000 0.219 192 G HA3 -0.350 nan 3.960 nan 0.000 0.219 192 G C -1.294 173.508 174.900 -0.162 0.000 1.177 192 G CA 2.597 47.573 45.100 -0.206 0.000 0.773 192 G HN 0.619 8.745 8.290 -0.189 0.050 0.573 193 P HA -0.155 nan 4.420 nan 0.000 0.218 193 P C 0.790 178.044 177.300 -0.076 0.000 1.148 193 P CA 2.588 65.643 63.100 -0.074 0.000 0.822 193 P CB -0.171 31.502 31.700 -0.044 0.000 0.784 194 D N -2.108 118.236 120.400 -0.093 0.000 2.149 194 D HA -0.208 nan 4.640 nan 0.000 0.201 194 D C 1.780 177.966 176.300 -0.190 0.000 0.972 194 D CA 2.918 56.812 54.000 -0.177 0.000 0.835 194 D CB -0.547 40.080 40.800 -0.288 0.000 0.966 194 D HN -0.469 7.752 8.370 -0.074 0.105 0.476 195 A N -1.363 121.324 122.820 -0.223 0.000 2.015 195 A HA -0.179 nan 4.320 nan 0.000 0.219 195 A C 0.680 178.192 177.584 -0.121 0.000 1.163 195 A CA 2.715 54.621 52.037 -0.218 0.000 0.646 195 A CB -0.373 18.332 19.000 -0.492 0.000 0.806 195 A HN -0.251 7.729 8.150 -0.285 0.000 0.448 196 E N -3.971 116.160 120.200 -0.115 0.000 2.474 196 E HA -0.020 nan 4.350 nan 0.000 0.194 196 E C 0.182 176.755 176.600 -0.045 0.000 1.041 196 E CA 0.116 56.468 56.400 -0.080 0.000 0.874 196 E CB 0.339 29.990 29.700 -0.081 0.000 0.914 196 E HN -0.543 7.720 8.360 -0.130 0.018 0.498 197 G N 0.384 109.167 108.800 -0.027 0.000 2.477 197 G HA2 0.322 nan 3.960 nan 0.000 0.197 197 G HA3 0.322 nan 3.960 nan 0.000 0.197 197 G C -1.688 173.244 174.900 0.054 0.000 1.860 197 G CA 0.253 45.358 45.100 0.007 0.000 0.714 197 G HN -0.486 7.616 8.290 -0.044 0.162 0.782 198 P HA -0.110 nan 4.420 nan 0.000 0.218 198 P C 1.005 178.491 177.300 0.311 0.000 1.149 198 P CA 2.311 65.543 63.100 0.219 0.000 0.817 198 P CB -0.160 31.733 31.700 0.321 0.000 0.785 199 A N -1.470 121.466 122.820 0.194 0.000 1.855 199 A HA -0.057 nan 4.320 nan 0.000 0.215 199 A C -0.858 176.878 177.584 0.253 0.000 1.191 199 A CA 4.710 56.914 52.037 0.277 0.000 0.613 199 A CB -2.614 16.489 19.000 0.173 0.000 0.829 199 A HN 0.276 8.438 8.150 0.020 0.000 0.442 200 P HA -0.218 nan 4.420 nan 0.000 0.217 200 P C 1.944 179.286 177.300 0.069 0.000 1.150 200 P CA 2.719 65.846 63.100 0.044 0.000 0.832 200 P CB -0.481 31.198 31.700 -0.035 0.000 0.787 201 E N -0.788 119.468 120.200 0.094 0.000 2.118 201 E HA -0.370 nan 4.350 nan 0.000 0.195 201 E C 2.319 179.000 176.600 0.135 0.000 0.992 201 E CA 3.025 59.475 56.400 0.083 0.000 0.804 201 E CB -0.477 29.280 29.700 0.096 0.000 0.741 201 E HN -0.457 7.963 8.360 0.100 0.000 0.458 202 F N 1.229 121.228 119.950 0.082 0.000 2.102 202 F HA -0.350 nan 4.527 nan 0.000 0.298 202 F C 1.160 177.008 175.800 0.080 0.000 1.105 202 F CA 3.561 61.611 58.000 0.083 0.000 1.239 202 F CB 0.229 39.299 39.000 0.116 0.000 0.991 202 F HN -0.123 8.406 8.300 0.382 0.000 0.474 203 L N -1.214 120.092 121.223 0.138 0.000 2.046 203 L HA -0.494 nan 4.340 nan 0.000 0.208 203 L C 2.174 179.052 176.870 0.013 0.000 1.077 203 L CA 3.495 58.364 54.840 0.048 0.000 0.747 203 L CB -0.302 41.837 42.059 0.133 0.000 0.896 203 L HN -0.424 7.997 8.230 0.318 0.000 0.432 204 I N -1.460 119.133 120.570 0.039 0.000 2.179 204 I HA -0.627 nan 4.170 nan 0.000 0.242 204 I C 1.780 177.911 176.117 0.023 0.000 1.088 204 I CA 4.511 65.853 61.300 0.070 0.000 1.357 204 I CB -0.372 37.567 38.000 -0.101 0.000 1.051 204 I HN 0.243 8.473 8.210 0.033 0.000 0.409 205 E N 0.378 120.541 120.200 -0.062 0.000 2.058 205 E HA -0.437 nan 4.350 nan 0.000 0.194 205 E C 2.440 178.955 176.600 -0.142 0.000 0.997 205 E CA 3.644 59.988 56.400 -0.094 0.000 0.801 205 E CB -0.180 29.452 29.700 -0.114 0.000 0.746 205 E HN -0.220 8.103 8.360 -0.061 0.000 0.450 206 K N -1.703 118.538 120.400 -0.266 0.000 2.148 206 K HA -0.192 nan 4.320 nan 0.000 0.204 206 K C 2.615 179.158 176.600 -0.096 0.000 1.050 206 K CA 2.085 58.224 56.287 -0.247 0.000 0.942 206 K CB -0.442 31.807 32.500 -0.418 0.000 0.724 206 K HN -0.171 7.860 8.250 -0.366 0.000 0.446 207 V N 0.547 120.447 119.914 -0.023 0.000 2.295 207 V HA -0.429 nan 4.120 nan 0.000 0.246 207 V C 1.994 178.098 176.094 0.016 0.000 1.049 207 V CA 4.731 67.040 62.300 0.014 0.000 1.024 207 V CB -0.770 31.103 31.823 0.083 0.000 0.648 207 V HN 0.298 8.483 8.190 -0.008 0.000 0.447 208 R N -1.357 119.171 120.500 0.046 0.000 2.096 208 R HA -0.395 nan 4.340 nan 0.000 0.235 208 R C 2.292 178.588 176.300 -0.006 0.000 1.127 208 R CA 3.527 59.646 56.100 0.032 0.000 0.968 208 R CB -0.333 29.987 30.300 0.033 0.000 0.861 208 R HN -0.068 8.243 8.270 0.068 0.000 0.440 209 A N -0.560 122.242 122.820 -0.030 0.000 1.898 209 A HA -0.191 nan 4.320 nan 0.000 0.216 209 A C 1.991 179.555 177.584 -0.034 0.000 1.181 209 A CA 2.959 54.973 52.037 -0.038 0.000 0.620 209 A CB -0.383 18.581 19.000 -0.060 0.000 0.819 209 A HN -0.117 7.929 8.150 -0.043 0.078 0.442 210 V N -5.047 114.846 119.914 -0.035 0.000 2.453 210 V HA -0.202 nan 4.120 nan 0.000 0.247 210 V C 1.937 178.015 176.094 -0.026 0.000 1.048 210 V CA 2.065 64.347 62.300 -0.031 0.000 1.049 210 V CB -0.233 31.573 31.823 -0.028 0.000 0.672 210 V HN -0.360 7.807 8.190 -0.040 0.000 0.457 211 R N -1.258 119.227 120.500 -0.025 0.000 2.119 211 R HA -0.085 nan 4.340 nan 0.000 0.222 211 R C 1.132 177.422 176.300 -0.016 0.000 1.088 211 R CA 0.912 56.998 56.100 -0.025 0.000 0.984 211 R CB 0.591 30.875 30.300 -0.027 0.000 0.884 211 R HN 0.255 8.511 8.270 -0.023 0.000 0.447 212 G N -1.455 107.337 108.800 -0.012 0.000 2.542 212 G HA2 -0.327 nan 3.960 nan 0.000 0.235 212 G HA3 -0.327 nan 3.960 nan 0.000 0.235 212 G C -1.705 173.195 174.900 -0.001 0.000 1.286 212 G CA -0.086 45.009 45.100 -0.009 0.000 0.904 212 G HN 0.013 8.169 8.290 -0.013 0.125 0.577 213 S N 0.000 115.699 115.700 -0.001 0.000 2.498 213 S HA 0.000 nan 4.470 nan 0.000 0.327 213 S CA 0.000 58.202 58.200 0.004 0.000 1.107 213 S CB 0.000 63.203 63.200 0.005 0.000 0.593 213 S HN 0.000 8.307 8.310 -0.004 0.000 0.517