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 3e6g_1_B DATA FIRST_RESID 14 DATA SEQUENCE ALSLATLAIH GGXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXTHN DATA SEQUENCE PTRFAYERCV AALEGGTRAF AFASGMAATS TVMELLDAGS HVVAMDDLYG DATA SEQUENCE GTFRLFERVR RRTAGLDFSF VDLTDPAAFK AAIRADTKMV WIETPTNPML DATA SEQUENCE KLVDIAAIAV IARKHGLLTV VDNTFASPML QRPLSLGADL VVHSATKYLN DATA SEQUENCE GHSDMVGGIA VVGDNAELAE QMAFLQNSIG GVQGPFDSFL ALRGLKTLPL DATA SEQUENCE RMRAHCENAL ALAQWLETHP AIEKVIYPGL ASHPQHVLAK RQMSGFGGIV DATA SEQUENCE SIVLKGGFDA AKRFCEKTEL FTLAESLGGV ESLVNHPAVM THXXXXXXXX DATA SEQUENCE EQLGISDALV RLSVGIEDLG DLRGDLERA 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.580 177.584 -0.006 0.000 1.274 14 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 14 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 15 L N 1.045 122.265 121.223 -0.006 0.000 2.543 15 L HA 0.114 4.456 4.340 0.003 0.000 0.285 15 L C 1.275 178.148 176.870 0.004 0.000 1.236 15 L CA 0.460 55.298 54.840 -0.003 0.000 0.871 15 L CB 0.986 43.043 42.059 -0.003 0.000 1.121 15 L HN 0.632 nan 8.230 nan 0.000 0.501 16 S N 1.819 117.524 115.700 0.008 0.000 2.632 16 S HA 0.299 4.771 4.470 0.003 0.000 0.271 16 S C 1.181 175.790 174.600 0.015 0.000 1.260 16 S CA -0.757 57.447 58.200 0.008 0.000 1.010 16 S CB 0.944 64.148 63.200 0.006 0.000 0.965 16 S HN 0.552 nan 8.310 nan 0.000 0.534 17 L N 3.034 124.262 121.223 0.008 0.000 2.012 17 L HA -0.127 4.214 4.340 0.003 0.000 0.210 17 L C 2.906 179.786 176.870 0.016 0.000 1.073 17 L CA 1.776 56.622 54.840 0.010 0.000 0.748 17 L CB -0.994 41.066 42.059 0.000 0.000 0.891 17 L HN 0.896 nan 8.230 nan 0.000 0.431 18 A N -0.896 121.932 122.820 0.013 0.000 2.032 18 A HA -0.226 4.096 4.320 0.003 0.000 0.221 18 A C 2.295 179.901 177.584 0.037 0.000 1.165 18 A CA 2.458 54.504 52.037 0.017 0.000 0.645 18 A CB -0.731 18.276 19.000 0.011 0.000 0.807 18 A HN 0.455 nan 8.150 nan 0.000 0.453 19 T N -0.316 114.272 114.554 0.057 0.000 2.901 19 T HA 0.094 4.446 4.350 0.003 0.000 0.252 19 T C 1.815 176.607 174.700 0.153 0.000 1.035 19 T CA 0.974 63.146 62.100 0.120 0.000 1.142 19 T CB -0.287 68.634 68.868 0.090 0.000 0.869 19 T HN 0.359 nan 8.240 nan 0.000 0.442 20 L N 1.375 122.651 121.223 0.089 0.000 1.990 20 L HA -0.161 4.180 4.340 0.003 0.000 0.213 20 L C 3.049 179.948 176.870 0.048 0.000 1.072 20 L CA 1.448 56.333 54.840 0.074 0.000 0.755 20 L CB -0.827 41.256 42.059 0.040 0.000 0.889 20 L HN 0.237 nan 8.230 nan 0.000 0.432 21 A N -0.253 122.581 122.820 0.025 0.000 2.054 21 A HA -0.251 4.070 4.320 0.003 0.000 0.223 21 A C 2.134 179.701 177.584 -0.028 0.000 1.169 21 A CA 2.243 54.282 52.037 0.004 0.000 0.655 21 A CB -0.706 18.295 19.000 0.002 0.000 0.812 21 A HN 0.488 nan 8.150 nan 0.000 0.462 22 I N -3.106 117.424 120.570 -0.067 0.000 3.172 22 I HA 0.041 4.213 4.170 0.003 0.000 0.278 22 I C 1.910 177.836 176.117 -0.319 0.000 1.174 22 I CA 0.547 61.711 61.300 -0.227 0.000 1.445 22 I CB 0.035 37.812 38.000 -0.371 0.000 1.175 22 I HN 0.341 nan 8.210 nan 0.000 0.447 23 H N -0.210 118.865 119.070 0.008 0.000 2.874 23 H HA 0.302 4.859 4.556 0.003 0.000 0.264 23 H C 1.184 176.518 175.328 0.008 0.000 1.007 23 H CA 0.214 56.267 56.048 0.008 0.000 1.207 23 H CB 0.113 29.878 29.762 0.005 0.000 1.487 23 H HN 0.168 nan 8.280 nan 0.000 0.505 24 G N 1.354 110.218 108.800 0.107 0.000 2.225 24 G HA2 0.301 4.263 3.960 0.003 0.000 0.245 24 G HA3 0.301 4.263 3.960 0.003 0.000 0.245 24 G C 0.707 175.633 174.900 0.042 0.000 1.249 24 G CA 0.752 45.889 45.100 0.062 0.000 0.919 24 G HN 0.555 nan 8.290 nan 0.000 0.486 62 H N 1.276 120.365 119.070 0.032 0.000 2.505 62 H HA 0.709 5.266 4.556 0.002 0.000 0.338 62 H C -0.163 175.015 175.328 -0.251 0.000 1.057 62 H CA -0.448 55.621 56.048 0.036 0.000 1.202 62 H CB 1.513 31.365 29.762 0.150 0.000 1.466 62 H HN 0.762 nan 8.280 nan 0.000 0.499 63 N N 4.295 122.589 118.700 -0.676 0.000 2.558 63 N HA 0.145 4.886 4.740 0.003 0.000 0.285 63 N C -2.332 172.702 175.510 -0.793 0.000 1.112 63 N CA -1.943 50.747 53.050 -0.600 0.000 0.857 63 N CB 1.630 39.860 38.487 -0.428 0.000 1.376 63 N HN 0.287 nan 8.380 nan 0.000 0.526 64 P HA -0.154 nan 4.420 nan 0.000 0.216 64 P C 0.931 178.213 177.300 -0.029 0.000 1.153 64 P CA 1.556 64.634 63.100 -0.036 0.000 0.858 64 P CB 0.234 31.940 31.700 0.011 0.000 0.789 65 T N -0.851 113.650 114.554 -0.090 0.000 2.737 65 T HA -0.130 4.222 4.350 0.003 0.000 0.265 65 T C 1.893 176.615 174.700 0.036 0.000 1.038 65 T CA 1.057 63.151 62.100 -0.010 0.000 1.144 65 T CB -0.561 68.285 68.868 -0.037 0.000 0.866 65 T HN 0.113 nan 8.240 nan 0.000 0.434 66 R N -0.076 120.384 120.500 -0.067 0.000 2.105 66 R HA -0.107 4.235 4.340 0.003 0.000 0.239 66 R C 2.056 178.417 176.300 0.101 0.000 1.135 66 R CA 1.388 57.495 56.100 0.012 0.000 0.967 66 R CB -0.353 29.863 30.300 -0.140 0.000 0.861 66 R HN 0.286 nan 8.270 nan 0.000 0.442 67 F N 0.359 120.336 119.950 0.044 0.000 2.134 67 F HA -0.047 4.481 4.527 0.003 0.000 0.299 67 F C 2.519 178.320 175.800 0.002 0.000 1.097 67 F CA 0.861 58.861 58.000 -0.001 0.000 1.264 67 F CB -1.170 37.836 39.000 0.009 0.000 1.001 67 F HN 0.126 nan 8.300 nan 0.000 0.479 68 A N -0.648 122.313 122.820 0.233 0.000 1.902 68 A HA -0.269 4.053 4.320 0.003 0.000 0.217 68 A C 2.168 179.846 177.584 0.157 0.000 1.181 68 A CA 1.771 53.905 52.037 0.161 0.000 0.623 68 A CB -1.551 17.534 19.000 0.141 0.000 0.818 68 A HN 0.481 nan 8.150 nan 0.000 0.443 69 Y N 0.876 121.204 120.300 0.046 0.000 2.200 69 Y HA -0.118 4.434 4.550 0.003 0.000 0.290 69 Y C 2.039 177.947 175.900 0.013 0.000 1.137 69 Y CA 1.943 60.056 58.100 0.021 0.000 1.163 69 Y CB -0.573 37.897 38.460 0.017 0.000 0.988 69 Y HN 0.472 nan 8.280 nan 0.000 0.518 70 E N 0.132 120.189 120.200 -0.238 0.000 2.085 70 E HA -0.227 4.125 4.350 0.003 0.000 0.194 70 E C 2.335 178.822 176.600 -0.189 0.000 0.994 70 E CA 1.508 57.728 56.400 -0.300 0.000 0.801 70 E CB -0.177 29.398 29.700 -0.208 0.000 0.743 70 E HN 0.453 nan 8.360 nan 0.000 0.453 71 R N -0.066 120.382 120.500 -0.087 0.000 2.092 71 R HA -0.106 4.236 4.340 0.003 0.000 0.231 71 R C 2.550 178.820 176.300 -0.050 0.000 1.119 71 R CA 1.114 57.173 56.100 -0.067 0.000 0.970 71 R CB -0.524 29.762 30.300 -0.023 0.000 0.864 71 R HN 0.299 nan 8.270 nan 0.000 0.440 72 C N 0.171 119.454 119.300 -0.029 0.000 2.466 72 C HA -0.011 4.451 4.460 0.003 0.000 0.278 72 C C 2.579 177.550 174.990 -0.031 0.000 1.288 72 C CA 0.461 59.476 59.018 -0.005 0.000 1.722 72 C CB -0.627 27.140 27.740 0.044 0.000 2.017 72 C HN 0.248 nan 8.230 nan 0.000 0.488 73 V N 1.639 121.500 119.914 -0.089 0.000 2.427 73 V HA -0.088 4.034 4.120 0.003 0.000 0.248 73 V C 2.890 178.941 176.094 -0.073 0.000 1.051 73 V CA 2.069 64.303 62.300 -0.109 0.000 1.048 73 V CB -1.317 30.369 31.823 -0.228 0.000 0.666 73 V HN 0.671 nan 8.190 nan 0.000 0.456 74 A N 0.288 123.057 122.820 -0.085 0.000 1.877 74 A HA -0.125 4.197 4.320 0.003 0.000 0.216 74 A C 2.485 180.052 177.584 -0.028 0.000 1.186 74 A CA 2.078 54.082 52.037 -0.055 0.000 0.620 74 A CB -0.971 17.977 19.000 -0.086 0.000 0.822 74 A HN 0.570 nan 8.150 nan 0.000 0.443 75 A N -0.312 122.491 122.820 -0.028 0.000 1.927 75 A HA -0.180 4.142 4.320 0.003 0.000 0.220 75 A C 2.154 179.737 177.584 -0.003 0.000 1.185 75 A CA 1.824 53.855 52.037 -0.011 0.000 0.639 75 A CB -0.690 18.308 19.000 -0.003 0.000 0.820 75 A HN 0.505 nan 8.150 nan 0.000 0.451 76 L N -0.981 120.239 121.223 -0.005 0.000 2.217 76 L HA -0.076 4.266 4.340 0.003 0.000 0.211 76 L C 2.036 178.912 176.870 0.010 0.000 1.107 76 L CA 0.875 55.716 54.840 0.000 0.000 0.783 76 L CB -0.250 41.804 42.059 -0.008 0.000 0.919 76 L HN 0.331 nan 8.230 nan 0.000 0.442 77 E N -0.078 120.132 120.200 0.016 0.000 2.479 77 E HA 0.059 4.410 4.350 0.003 0.000 0.193 77 E C 1.464 178.077 176.600 0.022 0.000 1.049 77 E CA 0.683 57.105 56.400 0.035 0.000 0.870 77 E CB 0.450 30.190 29.700 0.067 0.000 0.944 77 E HN 0.430 nan 8.360 nan 0.000 0.492 78 G N 1.584 110.391 108.800 0.011 0.000 2.187 78 G HA2 -0.289 3.673 3.960 0.003 0.000 0.261 78 G HA3 -0.289 3.673 3.960 0.003 0.000 0.261 78 G C 0.669 175.574 174.900 0.009 0.000 1.000 78 G CA 0.395 45.499 45.100 0.008 0.000 0.718 78 G HN 0.473 nan 8.290 nan 0.000 0.519 79 G N -1.399 107.408 108.800 0.012 0.000 2.580 79 G HA2 0.576 4.538 3.960 0.003 0.000 0.278 79 G HA3 0.576 4.538 3.960 0.003 0.000 0.278 79 G C 1.156 176.056 174.900 -0.000 0.000 1.212 79 G CA 0.942 46.051 45.100 0.015 0.000 0.939 79 G HN 0.992 nan 8.290 nan 0.000 0.513 80 T N -2.510 112.046 114.554 0.002 0.000 3.033 80 T HA 0.276 4.628 4.350 0.003 0.000 0.248 80 T C 1.028 175.696 174.700 -0.054 0.000 1.040 80 T CA 0.212 62.303 62.100 -0.015 0.000 1.133 80 T CB 0.221 69.091 68.868 0.003 0.000 0.895 80 T HN 0.395 nan 8.240 nan 0.000 0.465 81 R N 0.212 120.675 120.500 -0.062 0.000 2.725 81 R HA 0.787 5.129 4.340 0.003 0.000 0.277 81 R C -1.458 174.683 176.300 -0.265 0.000 0.987 81 R CA -0.689 55.284 56.100 -0.212 0.000 0.901 81 R CB 2.378 32.522 30.300 -0.259 0.000 1.207 81 R HN 0.381 nan 8.270 nan 0.000 0.463 82 A N 1.990 124.534 122.820 -0.461 0.000 2.386 82 A HA 0.891 5.213 4.320 0.003 0.000 0.308 82 A C -1.447 175.680 177.584 -0.761 0.000 1.128 82 A CA -0.555 51.268 52.037 -0.356 0.000 0.789 82 A CB 0.999 19.884 19.000 -0.190 0.000 1.325 82 A HN 0.486 nan 8.150 nan 0.000 0.437 83 F N -0.364 119.590 119.950 0.006 0.000 2.556 83 F HA 0.664 5.192 4.527 0.002 0.000 0.314 83 F C 0.444 176.123 175.800 -0.202 0.000 1.106 83 F CA -0.620 57.317 58.000 -0.105 0.000 0.911 83 F CB 2.178 41.137 39.000 -0.069 0.000 1.190 83 F HN 0.696 nan 8.300 nan 0.000 0.448 84 A N 3.107 125.819 122.820 -0.180 0.000 2.292 84 A HA 0.837 5.159 4.320 0.003 0.000 0.319 84 A C -1.438 175.977 177.584 -0.283 0.000 1.206 84 A CA -0.320 51.668 52.037 -0.082 0.000 0.835 84 A CB 0.258 19.311 19.000 0.089 0.000 1.164 84 A HN 0.585 nan 8.150 nan 0.000 0.505 85 F N 0.770 120.843 119.950 0.206 0.000 2.561 85 F HA 0.550 5.078 4.527 0.003 0.000 0.321 85 F C 1.388 177.278 175.800 0.151 0.000 1.065 85 F CA 0.041 58.140 58.000 0.164 0.000 0.934 85 F CB 2.085 41.175 39.000 0.150 0.000 1.215 85 F HN 0.655 nan 8.300 nan 0.000 0.471 86 A N 0.924 123.934 122.820 0.316 0.000 2.032 86 A HA 0.042 4.364 4.320 0.003 0.000 0.221 86 A C 0.624 178.321 177.584 0.188 0.000 1.165 86 A CA 1.885 54.045 52.037 0.205 0.000 0.645 86 A CB -0.681 18.417 19.000 0.163 0.000 0.807 86 A HN 0.737 nan 8.150 nan 0.000 0.453 87 S N -5.148 110.683 115.700 0.218 0.000 2.615 87 S HA 0.533 5.005 4.470 0.003 0.000 0.269 87 S C 1.004 175.716 174.600 0.188 0.000 1.161 87 S CA -0.007 58.298 58.200 0.175 0.000 0.817 87 S CB 0.852 64.129 63.200 0.128 0.000 1.131 87 S HN 0.867 nan 8.310 nan 0.000 0.467 88 G N 1.066 109.964 108.800 0.164 0.000 2.574 88 G HA2 -0.233 3.729 3.960 0.003 0.000 0.220 88 G HA3 -0.233 3.729 3.960 0.003 0.000 0.220 88 G C 1.167 176.138 174.900 0.118 0.000 1.173 88 G CA 1.475 46.664 45.100 0.148 0.000 0.772 88 G HN 0.587 nan 8.290 nan 0.000 0.585 89 M N 0.931 120.593 119.600 0.104 0.000 2.296 89 M HA 0.088 4.570 4.480 0.003 0.000 0.265 89 M C 2.911 179.216 176.300 0.007 0.000 1.064 89 M CA 1.086 56.419 55.300 0.055 0.000 1.109 89 M CB -1.024 31.605 32.600 0.048 0.000 1.396 89 M HN 0.354 nan 8.290 nan 0.000 0.430 90 A N -0.069 122.768 122.820 0.027 0.000 1.930 90 A HA 0.145 4.467 4.320 0.003 0.000 0.215 90 A C 2.428 179.810 177.584 -0.337 0.000 1.176 90 A CA 1.499 53.514 52.037 -0.036 0.000 0.632 90 A CB -0.732 18.338 19.000 0.117 0.000 0.819 90 A HN 0.420 nan 8.150 nan 0.000 0.445 91 A N -0.323 122.321 122.820 -0.294 0.000 1.849 91 A HA -0.188 4.134 4.320 0.003 0.000 0.217 91 A C 2.319 179.729 177.584 -0.291 0.000 1.202 91 A CA 2.676 54.407 52.037 -0.511 0.000 0.629 91 A CB -1.633 17.398 19.000 0.052 0.000 0.834 91 A HN 0.415 nan 8.150 nan 0.000 0.447 92 T N 0.575 115.124 114.554 -0.008 0.000 2.570 92 T HA -0.199 4.153 4.350 0.003 0.000 0.266 92 T C 2.163 176.866 174.700 0.005 0.000 1.071 92 T CA 2.148 64.317 62.100 0.115 0.000 1.172 92 T CB -0.672 68.218 68.868 0.038 0.000 0.864 92 T HN 0.535 nan 8.240 nan 0.000 0.421 93 S N 0.847 116.510 115.700 -0.061 0.000 2.423 93 S HA -0.152 4.320 4.470 0.003 0.000 0.238 93 S C 2.230 176.781 174.600 -0.080 0.000 1.028 93 S CA 1.627 59.797 58.200 -0.050 0.000 1.000 93 S CB -0.638 62.530 63.200 -0.053 0.000 0.797 93 S HN 0.583 nan 8.310 nan 0.000 0.487 94 T N 1.708 116.137 114.554 -0.208 0.000 2.901 94 T HA -0.003 4.349 4.350 0.003 0.000 0.252 94 T C 2.212 176.855 174.700 -0.095 0.000 1.035 94 T CA 1.074 63.049 62.100 -0.209 0.000 1.142 94 T CB -0.499 68.113 68.868 -0.426 0.000 0.869 94 T HN 0.425 nan 8.240 nan 0.000 0.442 95 V N 0.420 120.293 119.914 -0.068 0.000 2.380 95 V HA -0.186 3.936 4.120 0.003 0.000 0.251 95 V C 2.269 178.425 176.094 0.103 0.000 1.063 95 V CA 1.692 64.025 62.300 0.055 0.000 1.055 95 V CB -0.956 30.955 31.823 0.147 0.000 0.657 95 V HN 0.267 nan 8.190 nan 0.000 0.455 96 M N 0.660 120.329 119.600 0.116 0.000 2.530 96 M HA -0.043 4.439 4.480 0.003 0.000 0.261 96 M C 1.798 178.128 176.300 0.049 0.000 1.067 96 M CA 1.394 56.755 55.300 0.101 0.000 1.071 96 M CB -0.995 31.663 32.600 0.096 0.000 1.405 96 M HN 0.563 nan 8.290 nan 0.000 0.478 97 E N -1.222 118.999 120.200 0.035 0.000 2.444 97 E HA -0.000 4.352 4.350 0.003 0.000 0.191 97 E C 1.220 177.844 176.600 0.040 0.000 1.041 97 E CA -0.220 56.198 56.400 0.029 0.000 0.883 97 E CB 0.151 29.865 29.700 0.023 0.000 1.024 97 E HN 0.251 nan 8.360 nan 0.000 0.470 98 L N 0.701 121.951 121.223 0.045 0.000 2.083 98 L HA -0.048 4.294 4.340 0.003 0.000 0.209 98 L C 1.054 177.944 176.870 0.034 0.000 1.083 98 L CA 1.373 56.240 54.840 0.047 0.000 0.752 98 L CB -0.613 41.478 42.059 0.055 0.000 0.899 98 L HN 0.153 nan 8.230 nan 0.000 0.433 99 L N 0.021 121.257 121.223 0.022 0.000 2.452 99 L HA 0.078 4.420 4.340 0.003 0.000 0.267 99 L C 0.151 177.018 176.870 -0.005 0.000 1.188 99 L CA -0.623 54.216 54.840 -0.002 0.000 0.821 99 L CB 0.054 42.093 42.059 -0.034 0.000 1.102 99 L HN 0.042 nan 8.230 nan 0.000 0.470 100 D N 0.736 121.128 120.400 -0.013 0.000 2.339 100 D HA 0.320 4.961 4.640 0.003 0.000 0.245 100 D C 0.234 176.516 176.300 -0.030 0.000 1.115 100 D CA -0.108 53.883 54.000 -0.014 0.000 0.917 100 D CB 1.129 41.920 40.800 -0.015 0.000 1.192 100 D HN 0.628 nan 8.370 nan 0.000 0.428 101 A N 0.407 123.213 122.820 -0.024 0.000 2.555 101 A HA 0.424 4.746 4.320 0.003 0.000 0.233 101 A C 1.503 179.058 177.584 -0.049 0.000 1.060 101 A CA 0.646 52.662 52.037 -0.034 0.000 0.759 101 A CB -0.360 18.628 19.000 -0.021 0.000 0.995 101 A HN 0.924 nan 8.150 nan 0.000 0.506 102 G N 1.101 109.860 108.800 -0.068 0.000 2.184 102 G HA2 -0.243 3.719 3.960 0.003 0.000 0.264 102 G HA3 -0.243 3.719 3.960 0.003 0.000 0.264 102 G C 0.642 175.485 174.900 -0.096 0.000 0.975 102 G CA 0.606 45.661 45.100 -0.076 0.000 0.642 102 G HN 1.314 nan 8.290 nan 0.000 0.536 103 S N 0.360 115.993 115.700 -0.111 0.000 2.572 103 S HA 0.367 4.839 4.470 0.003 0.000 0.267 103 S C 0.250 174.736 174.600 -0.190 0.000 1.361 103 S CA 0.101 58.228 58.200 -0.121 0.000 1.009 103 S CB 0.775 63.903 63.200 -0.121 0.000 0.888 103 S HN 0.528 nan 8.310 nan 0.000 0.553 104 H N 0.013 118.931 119.070 -0.254 0.000 2.524 104 H HA 0.628 5.186 4.556 0.003 0.000 0.353 104 H C -1.578 173.562 175.328 -0.313 0.000 1.136 104 H CA -0.565 55.288 56.048 -0.325 0.000 1.193 104 H CB 1.084 30.718 29.762 -0.214 0.000 1.558 104 H HN 0.324 nan 8.280 nan 0.000 0.515 105 V N 5.242 124.520 119.914 -1.060 0.000 2.709 105 V HA 0.258 4.380 4.120 0.003 0.000 0.308 105 V C -0.353 175.422 176.094 -0.533 0.000 1.062 105 V CA -0.853 61.064 62.300 -0.637 0.000 0.901 105 V CB 1.975 33.477 31.823 -0.535 0.000 1.003 105 V HN 0.523 nan 8.190 nan 0.000 0.425 106 V N 2.774 122.617 119.914 -0.118 0.000 2.483 106 V HA 0.947 5.069 4.120 0.003 0.000 0.295 106 V C 0.269 176.491 176.094 0.214 0.000 1.035 106 V CA -0.285 62.058 62.300 0.073 0.000 0.896 106 V CB 1.475 33.475 31.823 0.295 0.000 0.986 106 V HN 1.111 nan 8.190 nan 0.000 0.447 107 A N 4.041 127.047 122.820 0.310 0.000 2.556 107 A HA 0.837 5.159 4.320 0.003 0.000 0.294 107 A C -0.619 177.228 177.584 0.437 0.000 1.091 107 A CA -0.939 51.383 52.037 0.475 0.000 0.704 107 A CB 1.503 20.929 19.000 0.711 0.000 1.300 107 A HN 0.831 nan 8.150 nan 0.000 0.406 108 M N 1.986 121.794 119.600 0.347 0.000 2.338 108 M HA 0.064 4.545 4.480 0.003 0.000 0.360 108 M C 0.928 177.385 176.300 0.261 0.000 1.547 108 M CA 0.284 55.730 55.300 0.243 0.000 1.001 108 M CB -0.228 32.473 32.600 0.169 0.000 2.008 108 M HN 0.807 nan 8.290 nan 0.000 0.464 109 D N 1.914 122.446 120.400 0.221 0.000 2.178 109 D HA -0.197 4.445 4.640 0.003 0.000 0.201 109 D C 0.480 176.789 176.300 0.014 0.000 0.980 109 D CA 1.224 55.319 54.000 0.158 0.000 0.842 109 D CB -0.334 40.563 40.800 0.163 0.000 0.948 109 D HN 0.679 nan 8.370 nan 0.000 0.472 110 D N 0.152 120.575 120.400 0.039 0.000 2.934 110 D HA 0.052 4.694 4.640 0.003 0.000 0.237 110 D C -0.552 175.764 176.300 0.026 0.000 1.158 110 D CA -0.337 53.664 54.000 0.002 0.000 0.971 110 D CB -0.341 40.461 40.800 0.003 0.000 1.123 110 D HN 0.129 nan 8.370 nan 0.000 0.467 111 L N 2.144 123.379 121.223 0.019 0.000 2.371 111 L HA 0.162 4.504 4.340 0.003 0.000 0.272 111 L C -0.228 176.740 176.870 0.163 0.000 1.124 111 L CA -0.555 54.335 54.840 0.083 0.000 0.816 111 L CB 0.753 42.841 42.059 0.048 0.000 1.129 111 L HN 0.115 nan 8.230 nan 0.000 0.448 112 Y N 3.463 123.802 120.300 0.066 0.000 2.810 112 Y HA 0.104 4.655 4.550 0.003 0.000 0.332 112 Y C 1.381 177.284 175.900 0.006 0.000 1.243 112 Y CA 0.751 58.916 58.100 0.108 0.000 1.537 112 Y CB 0.951 39.435 38.460 0.041 0.000 1.265 112 Y HN 0.815 nan 8.280 nan 0.000 0.572 113 G N 4.319 112.705 108.800 -0.689 0.000 2.505 113 G HA2 -0.333 3.629 3.960 0.003 0.000 0.220 113 G HA3 -0.333 3.629 3.960 0.003 0.000 0.220 113 G C 1.545 176.052 174.900 -0.656 0.000 1.145 113 G CA 0.908 45.521 45.100 -0.812 0.000 0.761 113 G HN 0.987 nan 8.290 nan 0.000 0.571 114 G N -0.155 108.033 108.800 -1.021 0.000 2.394 114 G HA2 -0.074 3.888 3.960 0.003 0.000 0.215 114 G HA3 -0.074 3.888 3.960 0.003 0.000 0.215 114 G C 1.857 176.587 174.900 -0.284 0.000 1.165 114 G CA 1.663 46.487 45.100 -0.459 0.000 0.784 114 G HN 0.392 nan 8.290 nan 0.000 0.535 115 T N 0.876 115.313 114.554 -0.196 0.000 2.788 115 T HA -0.112 4.240 4.350 0.003 0.000 0.268 115 T C 1.895 176.060 174.700 -0.891 0.000 1.044 115 T CA 0.985 62.761 62.100 -0.540 0.000 1.139 115 T CB -0.271 68.348 68.868 -0.415 0.000 0.867 115 T HN 0.221 nan 8.240 nan 0.000 0.454 116 F N 2.375 121.938 119.950 -0.646 0.000 2.026 116 F HA -0.169 4.360 4.527 0.003 0.000 0.296 116 F C 2.486 178.051 175.800 -0.393 0.000 1.133 116 F CA 1.490 59.175 58.000 -0.525 0.000 1.188 116 F CB -0.175 38.554 39.000 -0.453 0.000 0.968 116 F HN -0.072 nan 8.300 nan 0.000 0.476 117 R N -0.012 120.387 120.500 -0.168 0.000 2.103 117 R HA -0.211 4.130 4.340 0.003 0.000 0.242 117 R C 2.088 178.257 176.300 -0.219 0.000 1.142 117 R CA 1.780 57.784 56.100 -0.160 0.000 0.960 117 R CB -1.050 29.186 30.300 -0.107 0.000 0.858 117 R HN 0.399 nan 8.270 nan 0.000 0.439 118 L N 0.185 121.251 121.223 -0.262 0.000 2.012 118 L HA -0.184 4.158 4.340 0.003 0.000 0.210 118 L C 1.870 178.687 176.870 -0.090 0.000 1.073 118 L CA 1.804 56.535 54.840 -0.181 0.000 0.748 118 L CB -0.374 41.549 42.059 -0.226 0.000 0.891 118 L HN 0.002 nan 8.230 nan 0.000 0.431 119 F N 0.244 119.907 119.950 -0.478 0.000 2.060 119 F HA -0.115 4.414 4.527 0.003 0.000 0.295 119 F C 2.727 178.185 175.800 -0.570 0.000 1.120 119 F CA 1.366 58.910 58.000 -0.761 0.000 1.205 119 F CB -1.206 36.959 39.000 -1.392 0.000 0.986 119 F HN 0.159 nan 8.300 nan 0.000 0.470 120 E N 0.017 119.975 120.200 -0.403 0.000 2.072 120 E HA -0.089 4.263 4.350 0.003 0.000 0.190 120 E C 2.031 178.554 176.600 -0.129 0.000 0.982 120 E CA 0.837 57.061 56.400 -0.292 0.000 0.803 120 E CB -0.183 29.221 29.700 -0.495 0.000 0.755 120 E HN 0.376 nan 8.360 nan 0.000 0.453 121 R N 0.020 120.444 120.500 -0.127 0.000 2.432 121 R HA 0.172 4.514 4.340 0.003 0.000 0.260 121 R C 1.337 177.615 176.300 -0.037 0.000 0.935 121 R CA -0.011 56.053 56.100 -0.059 0.000 1.080 121 R CB 0.996 31.267 30.300 -0.048 0.000 1.155 121 R HN -0.031 nan 8.270 nan 0.000 0.531 122 V N -0.945 118.949 119.914 -0.033 0.000 3.177 122 V HA 0.072 4.194 4.120 0.003 0.000 0.219 122 V C 1.786 177.894 176.094 0.022 0.000 1.344 122 V CA 0.089 62.386 62.300 -0.007 0.000 1.324 122 V CB 0.091 31.907 31.823 -0.011 0.000 1.165 122 V HN 0.016 nan 8.190 nan 0.000 0.510 123 R N 0.729 121.261 120.500 0.053 0.000 2.127 123 R HA 0.156 4.498 4.340 0.003 0.000 0.217 123 R C 2.282 178.641 176.300 0.097 0.000 1.074 123 R CA 0.568 56.724 56.100 0.093 0.000 0.991 123 R CB -0.417 29.976 30.300 0.156 0.000 0.895 123 R HN 0.466 nan 8.270 nan 0.000 0.450 124 R N 0.402 120.978 120.500 0.127 0.000 2.143 124 R HA -0.166 4.176 4.340 0.003 0.000 0.239 124 R C 2.285 178.605 176.300 0.033 0.000 1.126 124 R CA 1.460 57.609 56.100 0.083 0.000 0.927 124 R CB -0.500 29.847 30.300 0.078 0.000 0.860 124 R HN 0.159 nan 8.270 nan 0.000 0.433 125 R N -0.179 120.336 120.500 0.026 0.000 2.103 125 R HA -0.122 4.220 4.340 0.003 0.000 0.242 125 R C 1.960 178.266 176.300 0.011 0.000 1.142 125 R CA 1.966 58.074 56.100 0.014 0.000 0.960 125 R CB -0.200 30.106 30.300 0.011 0.000 0.858 125 R HN 0.265 nan 8.270 nan 0.000 0.439 126 T N -1.390 113.174 114.554 0.016 0.000 3.040 126 T HA 0.179 4.531 4.350 0.003 0.000 0.252 126 T C 0.952 175.657 174.700 0.008 0.000 1.064 126 T CA 0.860 62.967 62.100 0.012 0.000 1.110 126 T CB 0.530 69.407 68.868 0.015 0.000 0.921 126 T HN 0.351 nan 8.240 nan 0.000 0.480 127 A N -0.295 122.528 122.820 0.005 0.000 2.498 127 A HA 0.608 4.930 4.320 0.003 0.000 0.238 127 A C 1.450 179.017 177.584 -0.029 0.000 1.225 127 A CA 0.591 52.622 52.037 -0.009 0.000 0.978 127 A CB -0.007 18.986 19.000 -0.010 0.000 1.142 127 A HN 0.552 nan 8.150 nan 0.000 0.552 128 G N 0.467 109.252 108.800 -0.025 0.000 2.249 128 G HA2 -0.218 3.743 3.960 0.003 0.000 0.273 128 G HA3 -0.218 3.743 3.960 0.003 0.000 0.273 128 G C 0.140 174.984 174.900 -0.092 0.000 1.036 128 G CA 0.503 45.578 45.100 -0.042 0.000 0.824 128 G HN 0.486 nan 8.290 nan 0.000 0.504 129 L N -0.686 120.462 121.223 -0.125 0.000 2.464 129 L HA 0.507 4.849 4.340 0.003 0.000 0.264 129 L C 0.422 177.058 176.870 -0.389 0.000 1.199 129 L CA -0.006 54.639 54.840 -0.325 0.000 0.818 129 L CB 0.806 42.608 42.059 -0.428 0.000 1.102 129 L HN 0.271 nan 8.230 nan 0.000 0.473 130 D N 0.187 120.195 120.400 -0.654 0.000 2.787 130 D HA 0.510 5.152 4.640 0.003 0.000 0.246 130 D C -1.491 174.291 176.300 -0.863 0.000 1.150 130 D CA -0.274 53.458 54.000 -0.447 0.000 0.864 130 D CB 1.303 42.053 40.800 -0.084 0.000 1.481 130 D HN 0.081 nan 8.370 nan 0.000 0.509 131 F N 1.497 121.228 119.950 -0.366 0.000 2.493 131 F HA 0.460 4.989 4.527 0.003 0.000 0.329 131 F C 0.147 175.585 175.800 -0.602 0.000 1.126 131 F CA -0.740 56.861 58.000 -0.665 0.000 0.937 131 F CB 2.258 40.746 39.000 -0.854 0.000 1.146 131 F HN 0.102 nan 8.300 nan 0.000 0.442 132 S N 3.498 118.976 115.700 -0.371 0.000 2.437 132 S HA 0.537 5.009 4.470 0.003 0.000 0.305 132 S C -1.010 173.500 174.600 -0.151 0.000 1.109 132 S CA -0.472 57.651 58.200 -0.129 0.000 1.099 132 S CB 0.318 63.600 63.200 0.137 0.000 1.004 132 S HN 0.287 nan 8.310 nan 0.000 0.475 133 F N 2.769 122.837 119.950 0.197 0.000 2.313 133 F HA 0.429 4.958 4.527 0.003 0.000 0.369 133 F C 0.052 175.951 175.800 0.165 0.000 1.109 133 F CA -0.934 57.184 58.000 0.197 0.000 1.132 133 F CB 0.542 39.672 39.000 0.216 0.000 1.291 133 F HN 0.185 nan 8.300 nan 0.000 0.496 134 V N 1.594 121.713 119.914 0.342 0.000 2.667 134 V HA 0.232 4.353 4.120 0.003 0.000 0.308 134 V C -0.330 175.881 176.094 0.195 0.000 1.048 134 V CA -1.198 61.246 62.300 0.240 0.000 0.928 134 V CB 2.158 34.121 31.823 0.233 0.000 1.004 134 V HN 0.511 nan 8.190 nan 0.000 0.444 135 D N 2.594 123.083 120.400 0.148 0.000 2.367 135 D HA 0.152 4.794 4.640 0.003 0.000 0.255 135 D C 0.844 177.205 176.300 0.103 0.000 1.300 135 D CA 0.156 54.222 54.000 0.109 0.000 0.959 135 D CB 0.319 41.169 40.800 0.084 0.000 1.064 135 D HN 0.500 nan 8.370 nan 0.000 0.509 136 L N 2.970 124.244 121.223 0.084 0.000 2.599 136 L HA 0.012 4.354 4.340 0.003 0.000 0.230 136 L C 1.915 178.805 176.870 0.032 0.000 1.141 136 L CA 0.122 54.990 54.840 0.048 0.000 0.877 136 L CB -0.405 41.643 42.059 -0.017 0.000 1.009 136 L HN 0.447 nan 8.230 nan 0.000 0.447 137 T N -0.988 113.591 114.554 0.042 0.000 2.869 137 T HA -0.195 4.157 4.350 0.003 0.000 0.270 137 T C 0.595 175.322 174.700 0.044 0.000 1.082 137 T CA 1.340 63.462 62.100 0.037 0.000 1.123 137 T CB -0.387 68.501 68.868 0.034 0.000 0.856 137 T HN 0.449 nan 8.240 nan 0.000 0.499 138 D N 0.375 120.812 120.400 0.062 0.000 2.346 138 D HA 0.306 4.948 4.640 0.003 0.000 0.255 138 D C -2.216 174.146 176.300 0.103 0.000 1.276 138 D CA -2.120 51.922 54.000 0.070 0.000 0.941 138 D CB 1.580 42.416 40.800 0.059 0.000 1.199 138 D HN -0.219 nan 8.370 nan 0.000 0.537 139 P HA -0.276 nan 4.420 nan 0.000 0.218 139 P C 1.453 178.843 177.300 0.150 0.000 1.152 139 P CA 2.012 65.214 63.100 0.171 0.000 0.857 139 P CB 0.152 31.932 31.700 0.134 0.000 0.787 140 A N 0.074 122.950 122.820 0.093 0.000 1.903 140 A HA -0.261 4.061 4.320 0.003 0.000 0.219 140 A C 2.401 180.019 177.584 0.058 0.000 1.191 140 A CA 2.841 54.914 52.037 0.061 0.000 0.638 140 A CB -1.647 17.382 19.000 0.048 0.000 0.823 140 A HN 0.259 nan 8.150 nan 0.000 0.451 141 A N -1.704 121.169 122.820 0.089 0.000 1.933 141 A HA -0.013 4.308 4.320 0.003 0.000 0.218 141 A C 2.044 179.707 177.584 0.131 0.000 1.175 141 A CA 1.660 53.756 52.037 0.099 0.000 0.628 141 A CB -0.653 18.416 19.000 0.114 0.000 0.814 141 A HN 0.796 nan 8.150 nan 0.000 0.444 142 F N 0.725 120.687 119.950 0.020 0.000 2.325 142 F HA -0.021 4.508 4.527 0.003 0.000 0.299 142 F C 2.007 177.781 175.800 -0.043 0.000 1.090 142 F CA 1.435 59.438 58.000 0.006 0.000 1.392 142 F CB -0.068 38.942 39.000 0.017 0.000 1.053 142 F HN 0.088 nan 8.300 nan 0.000 0.521 143 K N 0.314 120.573 120.400 -0.235 0.000 2.025 143 K HA -0.029 4.292 4.320 0.003 0.000 0.207 143 K C 2.062 178.496 176.600 -0.278 0.000 1.049 143 K CA 1.227 57.311 56.287 -0.338 0.000 0.933 143 K CB -0.661 31.763 32.500 -0.126 0.000 0.714 143 K HN 0.277 nan 8.250 nan 0.000 0.438 144 A N 0.689 123.430 122.820 -0.132 0.000 2.239 144 A HA 0.110 4.431 4.320 0.003 0.000 0.209 144 A C 1.724 179.259 177.584 -0.082 0.000 1.171 144 A CA 1.234 53.222 52.037 -0.081 0.000 0.768 144 A CB -0.270 18.716 19.000 -0.024 0.000 0.790 144 A HN 0.324 nan 8.150 nan 0.000 0.478 145 A N -0.844 121.902 122.820 -0.123 0.000 2.390 145 A HA 0.478 4.799 4.320 0.003 0.000 0.225 145 A C 0.655 178.183 177.584 -0.093 0.000 1.232 145 A CA -0.265 51.741 52.037 -0.052 0.000 0.964 145 A CB 0.044 19.084 19.000 0.067 0.000 1.064 145 A HN 0.364 nan 8.150 nan 0.000 0.525 146 I N 0.442 120.859 120.570 -0.255 0.000 2.882 146 I HA 0.298 4.470 4.170 0.003 0.000 0.286 146 I C 0.732 176.742 176.117 -0.178 0.000 1.139 146 I CA 0.150 61.293 61.300 -0.261 0.000 1.379 146 I CB 0.586 38.236 38.000 -0.584 0.000 1.410 146 I HN 0.249 nan 8.210 nan 0.000 0.594 147 R N 1.740 122.165 120.500 -0.125 0.000 2.810 147 R HA 0.547 4.889 4.340 0.003 0.000 0.266 147 R C 0.138 176.414 176.300 -0.041 0.000 1.061 147 R CA -0.488 55.544 56.100 -0.113 0.000 0.943 147 R CB 1.059 31.226 30.300 -0.222 0.000 1.237 147 R HN 0.598 nan 8.270 nan 0.000 0.459 148 A N -0.014 122.783 122.820 -0.039 0.000 2.123 148 A HA -0.047 4.275 4.320 0.003 0.000 0.214 148 A C 1.132 178.703 177.584 -0.023 0.000 1.152 148 A CA 1.047 53.075 52.037 -0.014 0.000 0.728 148 A CB -0.303 18.686 19.000 -0.019 0.000 0.814 148 A HN 0.677 nan 8.150 nan 0.000 0.464 149 D N 0.460 120.827 120.400 -0.054 0.000 2.106 149 D HA -0.093 4.549 4.640 0.003 0.000 0.191 149 D C 0.436 176.743 176.300 0.011 0.000 0.997 149 D CA 1.262 55.231 54.000 -0.050 0.000 0.834 149 D CB -0.400 40.319 40.800 -0.136 0.000 0.956 149 D HN 0.265 nan 8.370 nan 0.000 0.448 150 T N 0.616 115.198 114.554 0.046 0.000 2.853 150 T HA 0.054 4.406 4.350 0.003 0.000 0.298 150 T C 1.184 175.921 174.700 0.062 0.000 0.978 150 T CA 0.381 62.559 62.100 0.129 0.000 1.152 150 T CB 1.195 70.175 68.868 0.187 0.000 0.914 150 T HN -0.061 nan 8.240 nan 0.000 0.539 151 K N 2.043 122.462 120.400 0.032 0.000 2.425 151 K HA 0.397 4.719 4.320 0.003 0.000 0.201 151 K C 0.232 176.859 176.600 0.046 0.000 1.128 151 K CA 0.240 56.543 56.287 0.027 0.000 1.000 151 K CB 0.664 33.163 32.500 -0.002 0.000 0.961 151 K HN 0.496 nan 8.250 nan 0.000 0.555 152 M N 0.886 120.513 119.600 0.045 0.000 2.470 152 M HA 0.332 4.814 4.480 0.003 0.000 0.285 152 M C -1.699 174.679 176.300 0.129 0.000 1.213 152 M CA -1.003 54.347 55.300 0.084 0.000 0.901 152 M CB 2.293 34.939 32.600 0.077 0.000 1.718 152 M HN -0.301 nan 8.290 nan 0.000 0.469 153 V N 2.294 122.296 119.914 0.145 0.000 2.378 153 V HA 0.390 4.511 4.120 0.003 0.000 0.288 153 V C -1.014 175.166 176.094 0.143 0.000 1.016 153 V CA -0.616 61.758 62.300 0.124 0.000 0.840 153 V CB 1.641 33.443 31.823 -0.034 0.000 0.994 153 V HN 0.823 nan 8.190 nan 0.000 0.431 154 W N 6.993 128.335 121.300 0.070 0.000 2.311 154 W HA 0.635 5.296 4.660 0.003 0.000 0.317 154 W C -1.127 175.434 176.519 0.070 0.000 1.065 154 W CA -0.676 56.742 57.345 0.121 0.000 1.364 154 W CB 1.151 30.788 29.460 0.294 0.000 1.233 154 W HN 0.502 nan 8.180 nan 0.000 0.409 155 I N 4.320 124.762 120.570 -0.214 0.000 2.498 155 I HA 0.290 4.462 4.170 0.003 0.000 0.301 155 I C -0.006 175.995 176.117 -0.194 0.000 0.984 155 I CA -0.505 60.705 61.300 -0.151 0.000 1.204 155 I CB 2.069 39.954 38.000 -0.191 0.000 1.362 155 I HN 0.282 nan 8.210 nan 0.000 0.471 156 E N 3.712 123.869 120.200 -0.072 0.000 2.409 156 E HA 0.303 4.655 4.350 0.003 0.000 0.259 156 E C -1.542 174.999 176.600 -0.098 0.000 0.932 156 E CA -0.288 56.062 56.400 -0.084 0.000 0.809 156 E CB 1.649 31.364 29.700 0.026 0.000 1.341 156 E HN 0.598 nan 8.360 nan 0.000 0.405 157 T N 4.559 119.041 114.554 -0.120 0.000 2.937 157 T HA 0.509 4.861 4.350 0.003 0.000 0.297 157 T C -2.748 171.912 174.700 -0.066 0.000 0.991 157 T CA -1.795 60.255 62.100 -0.083 0.000 0.990 157 T CB 1.388 70.220 68.868 -0.060 0.000 0.991 157 T HN 0.198 nan 8.240 nan 0.000 0.440 158 P HA 0.299 nan 4.420 nan 0.000 0.274 158 P C -0.157 177.049 177.300 -0.157 0.000 1.260 158 P CA -0.299 62.784 63.100 -0.027 0.000 0.793 158 P CB 0.359 32.102 31.700 0.072 0.000 1.048 159 T N -2.051 112.443 114.554 -0.099 0.000 2.936 159 T HA 0.389 4.740 4.350 0.003 0.000 0.282 159 T C -0.114 174.483 174.700 -0.172 0.000 1.003 159 T CA -0.725 61.277 62.100 -0.163 0.000 1.005 159 T CB 0.557 69.392 68.868 -0.055 0.000 1.097 159 T HN 0.206 nan 8.240 nan 0.000 0.532 160 N N 1.869 120.459 118.700 -0.182 0.000 2.424 160 N HA 0.430 5.172 4.740 0.003 0.000 0.271 160 N C -2.239 173.176 175.510 -0.160 0.000 0.985 160 N CA -2.377 50.653 53.050 -0.034 0.000 0.921 160 N CB 1.794 40.329 38.487 0.080 0.000 1.149 160 N HN 0.442 nan 8.380 nan 0.000 0.492 161 P HA 0.214 nan 4.420 nan 0.000 0.290 161 P C 0.636 177.982 177.300 0.076 0.000 1.447 161 P CA 0.019 63.165 63.100 0.077 0.000 1.127 161 P CB 0.438 32.174 31.700 0.060 0.000 1.555 162 M N -0.724 118.890 119.600 0.022 0.000 2.619 162 M HA 0.116 4.598 4.480 0.003 0.000 0.251 162 M C 0.235 176.599 176.300 0.107 0.000 1.106 162 M CA 0.071 55.398 55.300 0.045 0.000 1.086 162 M CB -0.944 31.657 32.600 0.002 0.000 1.465 162 M HN -0.140 nan 8.290 nan 0.000 0.506 163 L N 0.865 122.164 121.223 0.127 0.000 3.597 163 L HA -0.244 4.098 4.340 0.003 0.000 0.440 163 L C 0.093 177.082 176.870 0.199 0.000 1.277 163 L CA 0.818 55.760 54.840 0.169 0.000 0.852 163 L CB -2.245 39.937 42.059 0.204 0.000 1.708 163 L HN 0.339 nan 8.230 nan 0.000 0.885 164 K N -0.345 120.122 120.400 0.110 0.000 2.118 164 K HA 0.660 4.982 4.320 0.003 0.000 0.264 164 K C -0.084 176.566 176.600 0.082 0.000 1.000 164 K CA -0.898 55.453 56.287 0.106 0.000 0.929 164 K CB 1.161 33.688 32.500 0.045 0.000 1.021 164 K HN -0.004 nan 8.250 nan 0.000 0.463 165 L N 1.409 122.687 121.223 0.091 0.000 2.362 165 L HA 0.418 4.759 4.340 0.003 0.000 0.271 165 L C -0.894 175.988 176.870 0.021 0.000 1.002 165 L CA -0.685 54.179 54.840 0.040 0.000 0.818 165 L CB 1.867 43.949 42.059 0.039 0.000 1.298 165 L HN 0.378 nan 8.230 nan 0.000 0.420 166 V N 0.939 120.848 119.914 -0.008 0.000 2.495 166 V HA 0.518 4.640 4.120 0.003 0.000 0.298 166 V C -0.556 175.519 176.094 -0.030 0.000 1.031 166 V CA -0.620 61.667 62.300 -0.021 0.000 0.871 166 V CB 1.730 33.526 31.823 -0.045 0.000 0.988 166 V HN 0.788 nan 8.190 nan 0.000 0.432 167 D N 4.147 124.536 120.400 -0.020 0.000 2.401 167 D HA 0.166 4.808 4.640 0.003 0.000 0.254 167 D C 0.922 177.200 176.300 -0.035 0.000 1.192 167 D CA 0.408 54.398 54.000 -0.017 0.000 0.885 167 D CB 1.263 42.063 40.800 0.000 0.000 1.147 167 D HN 0.617 nan 8.370 nan 0.000 0.478 168 I N 3.685 124.232 120.570 -0.038 0.000 2.270 168 I HA -0.134 4.038 4.170 0.003 0.000 0.239 168 I C 2.520 178.617 176.117 -0.035 0.000 1.080 168 I CA 0.778 62.046 61.300 -0.054 0.000 1.383 168 I CB -0.315 37.650 38.000 -0.059 0.000 1.097 168 I HN 0.519 nan 8.210 nan 0.000 0.420 169 A N 1.071 123.881 122.820 -0.017 0.000 1.915 169 A HA -0.329 3.993 4.320 0.003 0.000 0.220 169 A C 2.508 180.101 177.584 0.015 0.000 1.198 169 A CA 2.593 54.630 52.037 0.000 0.000 0.647 169 A CB -1.184 17.819 19.000 0.004 0.000 0.825 169 A HN 0.469 nan 8.150 nan 0.000 0.456 170 A N -0.543 122.286 122.820 0.016 0.000 1.902 170 A HA -0.069 4.253 4.320 0.003 0.000 0.217 170 A C 2.056 179.676 177.584 0.060 0.000 1.181 170 A CA 1.679 53.739 52.037 0.038 0.000 0.623 170 A CB -0.456 18.565 19.000 0.035 0.000 0.818 170 A HN 0.493 nan 8.150 nan 0.000 0.443 171 I N -0.705 119.868 120.570 0.005 0.000 2.584 171 I HA -0.108 4.064 4.170 0.003 0.000 0.255 171 I C 2.857 178.989 176.117 0.025 0.000 1.145 171 I CA 1.123 62.397 61.300 -0.042 0.000 1.462 171 I CB -1.210 36.625 38.000 -0.275 0.000 1.102 171 I HN 0.365 nan 8.210 nan 0.000 0.433 172 A N 1.250 124.076 122.820 0.011 0.000 1.858 172 A HA -0.145 4.177 4.320 0.003 0.000 0.216 172 A C 2.520 180.161 177.584 0.095 0.000 1.190 172 A CA 1.634 53.695 52.037 0.039 0.000 0.617 172 A CB -1.040 17.966 19.000 0.011 0.000 0.827 172 A HN 0.174 nan 8.150 nan 0.000 0.443 173 V N 0.455 120.420 119.914 0.086 0.000 2.233 173 V HA -0.378 3.744 4.120 0.003 0.000 0.252 173 V C 2.472 178.648 176.094 0.136 0.000 1.063 173 V CA 2.529 64.885 62.300 0.092 0.000 1.032 173 V CB -0.743 31.125 31.823 0.074 0.000 0.645 173 V HN 0.607 nan 8.190 nan 0.000 0.446 174 I N 0.028 120.715 120.570 0.195 0.000 2.163 174 I HA -0.289 3.883 4.170 0.003 0.000 0.243 174 I C 2.588 178.877 176.117 0.285 0.000 1.085 174 I CA 1.802 63.253 61.300 0.251 0.000 1.347 174 I CB -0.636 37.559 38.000 0.324 0.000 1.044 174 I HN 0.336 nan 8.210 nan 0.000 0.408 175 A N 0.354 123.384 122.820 0.350 0.000 1.968 175 A HA -0.188 4.134 4.320 0.003 0.000 0.217 175 A C 2.441 180.150 177.584 0.208 0.000 1.169 175 A CA 1.394 53.631 52.037 0.333 0.000 0.638 175 A CB -0.543 18.682 19.000 0.375 0.000 0.812 175 A HN 0.356 nan 8.150 nan 0.000 0.446 176 R N -0.219 120.372 120.500 0.151 0.000 2.073 176 R HA -0.129 4.213 4.340 0.003 0.000 0.229 176 R C 2.162 178.511 176.300 0.081 0.000 1.120 176 R CA 1.712 57.871 56.100 0.098 0.000 0.967 176 R CB -0.201 30.141 30.300 0.070 0.000 0.862 176 R HN 0.388 nan 8.270 nan 0.000 0.436 177 K N -0.037 120.413 120.400 0.084 0.000 2.020 177 K HA -0.209 4.113 4.320 0.003 0.000 0.212 177 K C 1.412 178.009 176.600 -0.006 0.000 1.050 177 K CA 2.120 58.426 56.287 0.031 0.000 0.929 177 K CB -0.330 32.193 32.500 0.037 0.000 0.714 177 K HN 0.336 nan 8.250 nan 0.000 0.443 178 H N -1.400 117.676 119.070 0.010 0.000 2.553 178 H HA 0.173 4.731 4.556 0.003 0.000 0.269 178 H C 0.684 176.017 175.328 0.007 0.000 1.011 178 H CA 0.965 57.007 56.048 -0.010 0.000 1.150 178 H CB 0.240 29.974 29.762 -0.048 0.000 1.339 178 H HN 0.572 nan 8.280 nan 0.000 0.604 179 G N 0.185 109.049 108.800 0.107 0.000 2.137 179 G HA2 -0.256 3.706 3.960 0.003 0.000 0.237 179 G HA3 -0.256 3.706 3.960 0.003 0.000 0.237 179 G C -0.046 174.903 174.900 0.081 0.000 1.002 179 G CA 0.216 45.359 45.100 0.072 0.000 0.702 179 G HN 0.294 nan 8.290 nan 0.000 0.515 180 L N -0.312 120.977 121.223 0.111 0.000 2.360 180 L HA 0.648 4.990 4.340 0.003 0.000 0.271 180 L C 1.071 177.996 176.870 0.091 0.000 1.057 180 L CA -1.198 53.707 54.840 0.109 0.000 0.803 180 L CB 1.237 43.392 42.059 0.160 0.000 1.207 180 L HN -0.038 nan 8.230 nan 0.000 0.445 181 L N 1.548 122.817 121.223 0.076 0.000 2.410 181 L HA 0.160 4.502 4.340 0.003 0.000 0.273 181 L C 0.621 177.527 176.870 0.060 0.000 1.144 181 L CA 0.271 55.148 54.840 0.062 0.000 0.863 181 L CB 1.039 43.135 42.059 0.061 0.000 1.140 181 L HN 0.643 nan 8.230 nan 0.000 0.463 182 T N 3.726 118.297 114.554 0.028 0.000 2.767 182 T HA 0.580 4.932 4.350 0.003 0.000 0.284 182 T C -0.589 174.065 174.700 -0.078 0.000 0.973 182 T CA -0.556 61.534 62.100 -0.016 0.000 0.996 182 T CB 0.863 69.720 68.868 -0.020 0.000 0.927 182 T HN 0.227 nan 8.240 nan 0.000 0.456 183 V N 5.851 125.670 119.914 -0.159 0.000 2.487 183 V HA 0.560 4.681 4.120 0.003 0.000 0.298 183 V C -0.424 175.370 176.094 -0.501 0.000 1.028 183 V CA -0.781 61.321 62.300 -0.329 0.000 0.860 183 V CB 2.018 33.592 31.823 -0.416 0.000 0.991 183 V HN 0.852 nan 8.190 nan 0.000 0.427 184 V N 3.310 122.957 119.914 -0.446 0.000 2.409 184 V HA 0.375 4.497 4.120 0.003 0.000 0.291 184 V C -0.119 175.683 176.094 -0.487 0.000 1.020 184 V CA -0.668 61.368 62.300 -0.439 0.000 0.848 184 V CB 1.776 33.441 31.823 -0.264 0.000 0.990 184 V HN 0.900 nan 8.190 nan 0.000 0.430 185 D N 3.907 123.997 120.400 -0.515 0.000 2.346 185 D HA 0.019 4.661 4.640 0.003 0.000 0.260 185 D C 0.398 176.531 176.300 -0.279 0.000 1.252 185 D CA 0.166 53.972 54.000 -0.323 0.000 0.895 185 D CB 0.757 41.489 40.800 -0.113 0.000 1.097 185 D HN 0.593 nan 8.370 nan 0.000 0.489 186 N N 2.486 120.959 118.700 -0.377 0.000 2.279 186 N HA 0.037 4.779 4.740 0.003 0.000 0.226 186 N C 0.968 176.426 175.510 -0.087 0.000 1.126 186 N CA -0.100 52.775 53.050 -0.292 0.000 0.846 186 N CB 0.385 38.637 38.487 -0.391 0.000 1.050 186 N HN 0.243 nan 8.380 nan 0.000 0.502 187 T N -0.186 114.378 114.554 0.017 0.000 2.622 187 T HA -0.120 4.232 4.350 0.003 0.000 0.266 187 T C 1.084 176.070 174.700 0.477 0.000 1.047 187 T CA 1.235 63.525 62.100 0.317 0.000 1.159 187 T CB -0.321 68.726 68.868 0.298 0.000 0.863 187 T HN 0.214 nan 8.240 nan 0.000 0.422 188 F N 1.332 121.337 119.950 0.091 0.000 2.293 188 F HA 0.205 4.734 4.527 0.003 0.000 0.300 188 F C 2.397 178.135 175.800 -0.104 0.000 1.086 188 F CA 0.007 58.060 58.000 0.088 0.000 1.375 188 F CB -0.772 38.272 39.000 0.074 0.000 1.045 188 F HN 0.189 nan 8.300 nan 0.000 0.516 189 A N -0.656 122.239 122.820 0.125 0.000 2.430 189 A HA 0.389 4.711 4.320 0.003 0.000 0.243 189 A C 0.803 178.373 177.584 -0.022 0.000 1.254 189 A CA 0.465 52.496 52.037 -0.011 0.000 0.914 189 A CB -0.814 18.191 19.000 0.008 0.000 0.998 189 A HN 0.262 nan 8.150 nan 0.000 0.515 190 S N -1.075 114.663 115.700 0.064 0.000 3.594 190 S HA -0.149 4.323 4.470 0.003 0.000 0.821 190 S C -1.298 173.360 174.600 0.098 0.000 1.660 190 S CA 0.393 58.662 58.200 0.114 0.000 1.408 190 S CB -1.424 61.763 63.200 -0.021 0.000 0.325 190 S HN 0.280 nan 8.310 nan 0.000 0.653 191 P HA -0.115 nan 4.420 nan 0.000 0.224 191 P C 1.263 178.568 177.300 0.009 0.000 1.142 191 P CA 1.554 64.686 63.100 0.052 0.000 0.778 191 P CB -0.120 31.595 31.700 0.025 0.000 0.764 192 M N -1.299 118.294 119.600 -0.012 0.000 2.254 192 M HA -0.008 4.474 4.480 0.003 0.000 0.265 192 M C 1.781 178.052 176.300 -0.049 0.000 1.066 192 M CA 1.704 56.985 55.300 -0.031 0.000 1.123 192 M CB -0.823 31.752 32.600 -0.042 0.000 1.388 192 M HN -0.128 nan 8.290 nan 0.000 0.425 193 L N -1.985 119.205 121.223 -0.055 0.000 2.642 193 L HA 0.257 4.598 4.340 0.003 0.000 0.233 193 L C 0.520 177.354 176.870 -0.061 0.000 1.077 193 L CA -0.190 54.602 54.840 -0.080 0.000 0.879 193 L CB 0.100 42.098 42.059 -0.102 0.000 1.151 193 L HN 0.178 nan 8.230 nan 0.000 0.495 194 Q N 0.555 120.335 119.800 -0.033 0.000 2.438 194 Q HA 0.371 4.713 4.340 0.003 0.000 0.272 194 Q C -1.365 174.631 176.000 -0.007 0.000 0.994 194 Q CA -0.663 55.125 55.803 -0.025 0.000 0.887 194 Q CB 1.805 30.525 28.738 -0.030 0.000 1.432 194 Q HN 0.143 nan 8.270 nan 0.000 0.392 195 R N 3.599 124.093 120.500 -0.010 0.000 2.564 195 R HA 0.291 4.633 4.340 0.003 0.000 0.282 195 R C -2.151 174.144 176.300 -0.009 0.000 1.573 195 R CA -1.556 54.545 56.100 0.002 0.000 1.588 195 R CB 1.231 31.533 30.300 0.004 0.000 1.154 195 R HN 0.464 nan 8.270 nan 0.000 0.606 196 P HA -0.131 nan 4.420 nan 0.000 0.228 196 P C 0.899 178.181 177.300 -0.030 0.000 1.151 196 P CA 0.867 63.943 63.100 -0.040 0.000 0.770 196 P CB 0.296 31.951 31.700 -0.075 0.000 0.786 197 L N -0.230 120.984 121.223 -0.015 0.000 2.017 197 L HA -0.181 4.161 4.340 0.003 0.000 0.208 197 L C 2.468 179.336 176.870 -0.004 0.000 1.073 197 L CA 2.232 57.069 54.840 -0.005 0.000 0.745 197 L CB -1.389 40.676 42.059 0.009 0.000 0.894 197 L HN 0.141 nan 8.230 nan 0.000 0.432 198 S N 0.105 115.804 115.700 -0.003 0.000 2.469 198 S HA -0.092 4.380 4.470 0.003 0.000 0.238 198 S C 1.517 176.114 174.600 -0.005 0.000 0.998 198 S CA 0.688 58.887 58.200 -0.002 0.000 0.957 198 S CB -0.572 62.627 63.200 -0.002 0.000 0.764 198 S HN 0.449 nan 8.310 nan 0.000 0.514 199 L N 1.253 122.469 121.223 -0.011 0.000 2.688 199 L HA 0.409 4.751 4.340 0.003 0.000 0.234 199 L C 1.408 178.272 176.870 -0.009 0.000 1.192 199 L CA 0.038 54.871 54.840 -0.011 0.000 0.984 199 L CB -0.992 41.056 42.059 -0.019 0.000 1.232 199 L HN 0.477 nan 8.230 nan 0.000 0.465 200 G N 0.843 109.641 108.800 -0.004 0.000 2.246 200 G HA2 -0.237 3.724 3.960 0.003 0.000 0.273 200 G HA3 -0.237 3.724 3.960 0.003 0.000 0.273 200 G C 0.323 175.219 174.900 -0.008 0.000 1.055 200 G CA 0.181 45.281 45.100 0.001 0.000 0.851 200 G HN 0.579 nan 8.290 nan 0.000 0.500 201 A N -0.727 122.080 122.820 -0.023 0.000 2.322 201 A HA 0.669 4.991 4.320 0.003 0.000 0.269 201 A C 1.119 178.692 177.584 -0.019 0.000 1.094 201 A CA 0.378 52.392 52.037 -0.038 0.000 0.807 201 A CB 0.587 19.544 19.000 -0.071 0.000 1.047 201 A HN 0.189 nan 8.150 nan 0.000 0.487 202 D N 0.057 120.446 120.400 -0.018 0.000 2.197 202 D HA 0.140 4.782 4.640 0.003 0.000 0.212 202 D C -0.185 176.122 176.300 0.011 0.000 0.963 202 D CA 1.388 55.392 54.000 0.006 0.000 0.864 202 D CB 0.058 40.868 40.800 0.016 0.000 1.009 202 D HN 0.381 nan 8.370 nan 0.000 0.479 203 L N 0.231 121.443 121.223 -0.017 0.000 2.388 203 L HA 0.398 4.740 4.340 0.003 0.000 0.264 203 L C -0.539 176.285 176.870 -0.077 0.000 0.998 203 L CA -0.766 54.068 54.840 -0.009 0.000 0.817 203 L CB 2.885 44.953 42.059 0.014 0.000 1.338 203 L HN -0.354 nan 8.230 nan 0.000 0.414 204 V N 2.386 122.274 119.914 -0.044 0.000 2.513 204 V HA 0.706 4.828 4.120 0.003 0.000 0.299 204 V C -0.429 175.613 176.094 -0.087 0.000 1.035 204 V CA -0.694 61.535 62.300 -0.119 0.000 0.889 204 V CB 2.250 34.024 31.823 -0.082 0.000 0.988 204 V HN 0.562 nan 8.190 nan 0.000 0.440 205 V N 2.442 122.238 119.914 -0.196 0.000 2.667 205 V HA 0.711 4.833 4.120 0.003 0.000 0.308 205 V C -0.673 175.298 176.094 -0.205 0.000 1.048 205 V CA -0.478 61.781 62.300 -0.068 0.000 0.928 205 V CB 1.975 33.819 31.823 0.035 0.000 1.004 205 V HN 0.868 nan 8.190 nan 0.000 0.444 206 H N 1.565 120.700 119.070 0.108 0.000 2.637 206 H HA 0.443 5.001 4.556 0.003 0.000 0.363 206 H C -0.531 174.877 175.328 0.134 0.000 1.131 206 H CA -0.450 55.665 56.048 0.112 0.000 1.183 206 H CB 2.238 32.076 29.762 0.126 0.000 1.637 206 H HN 0.825 nan 8.280 nan 0.000 0.531 207 S N 1.537 117.369 115.700 0.219 0.000 2.414 207 S HA 0.209 4.681 4.470 0.003 0.000 0.290 207 S C 1.154 175.886 174.600 0.220 0.000 1.160 207 S CA -0.122 58.189 58.200 0.186 0.000 1.069 207 S CB -0.053 63.201 63.200 0.090 0.000 1.012 207 S HN 0.731 nan 8.310 nan 0.000 0.510 208 A N 4.655 127.609 122.820 0.224 0.000 2.119 208 A HA 0.052 4.373 4.320 0.003 0.000 0.216 208 A C 2.094 179.759 177.584 0.135 0.000 1.152 208 A CA 1.385 53.541 52.037 0.197 0.000 0.708 208 A CB -0.976 18.177 19.000 0.256 0.000 0.805 208 A HN 0.790 nan 8.150 nan 0.000 0.460 209 T N 0.204 114.829 114.554 0.119 0.000 2.792 209 T HA -0.187 4.165 4.350 0.003 0.000 0.268 209 T C 1.569 176.287 174.700 0.029 0.000 1.059 209 T CA 2.099 64.243 62.100 0.072 0.000 1.136 209 T CB -0.120 68.793 68.868 0.073 0.000 0.846 209 T HN 0.530 nan 8.240 nan 0.000 0.489 210 K N -0.507 119.914 120.400 0.036 0.000 3.502 210 K HA 0.327 4.649 4.320 0.003 0.000 0.163 210 K C 1.658 178.203 176.600 -0.091 0.000 1.142 210 K CA 0.154 56.394 56.287 -0.078 0.000 1.539 210 K CB -0.476 32.000 32.500 -0.040 0.000 2.125 210 K HN 0.060 nan 8.250 nan 0.000 0.491 211 Y N 1.311 121.609 120.300 -0.003 0.000 2.200 211 Y HA -0.067 4.484 4.550 0.003 0.000 0.290 211 Y C 1.984 177.898 175.900 0.025 0.000 1.137 211 Y CA 1.005 59.098 58.100 -0.011 0.000 1.163 211 Y CB -0.434 38.012 38.460 -0.022 0.000 0.988 211 Y HN 0.121 nan 8.280 nan 0.000 0.518 212 L N 0.209 121.549 121.223 0.195 0.000 1.957 212 L HA -0.395 3.947 4.340 0.003 0.000 0.228 212 L C 2.522 179.463 176.870 0.119 0.000 1.086 212 L CA 2.262 57.169 54.840 0.112 0.000 0.796 212 L CB -0.862 41.242 42.059 0.075 0.000 0.900 212 L HN 0.408 nan 8.230 nan 0.000 0.439 213 N N -0.090 118.675 118.700 0.108 0.000 2.084 213 N HA -0.186 4.556 4.740 0.003 0.000 0.190 213 N C 1.451 177.078 175.510 0.195 0.000 1.030 213 N CA 1.726 54.838 53.050 0.103 0.000 0.849 213 N CB 0.004 38.523 38.487 0.054 0.000 1.012 213 N HN 0.531 nan 8.380 nan 0.000 0.423 214 G N -0.121 108.733 108.800 0.091 0.000 2.175 214 G HA2 -0.255 3.707 3.960 0.003 0.000 0.265 214 G HA3 -0.255 3.707 3.960 0.003 0.000 0.265 214 G C 0.373 175.135 174.900 -0.231 0.000 0.979 214 G CA 0.751 45.829 45.100 -0.037 0.000 0.663 214 G HN 0.694 nan 8.290 nan 0.000 0.533 215 H N -0.671 118.381 119.070 -0.030 0.000 2.785 215 H HA 0.313 4.871 4.556 0.003 0.000 0.268 215 H C 1.491 176.795 175.328 -0.040 0.000 1.153 215 H CA 0.420 56.447 56.048 -0.036 0.000 1.111 215 H CB 0.652 30.389 29.762 -0.041 0.000 1.633 215 H HN 0.384 nan 8.280 nan 0.000 0.576 216 S N 1.650 117.365 115.700 0.025 0.000 3.473 216 S HA -0.186 4.286 4.470 0.003 0.000 0.339 216 S C 0.642 175.254 174.600 0.021 0.000 1.148 216 S CA 1.439 59.639 58.200 0.001 0.000 0.969 216 S CB -0.927 62.257 63.200 -0.026 0.000 0.936 216 S HN 0.780 nan 8.310 nan 0.000 0.530 217 D N -0.957 119.466 120.400 0.038 0.000 2.535 217 D HA 0.455 5.096 4.640 0.003 0.000 0.229 217 D C 0.154 176.462 176.300 0.014 0.000 1.238 217 D CA -0.116 53.898 54.000 0.024 0.000 0.824 217 D CB -0.100 40.715 40.800 0.025 0.000 1.045 217 D HN 0.611 nan 8.370 nan 0.000 0.500 218 M N -2.267 117.344 119.600 0.018 0.000 2.790 218 M HA 0.574 5.056 4.480 0.003 0.000 0.272 218 M C -2.225 174.096 176.300 0.036 0.000 1.168 218 M CA -1.019 54.293 55.300 0.019 0.000 0.829 218 M CB 2.067 34.670 32.600 0.005 0.000 1.675 218 M HN -0.289 nan 8.290 nan 0.000 0.505 219 V N 1.245 121.188 119.914 0.049 0.000 2.495 219 V HA 1.026 5.147 4.120 0.003 0.000 0.298 219 V C 0.145 176.301 176.094 0.104 0.000 1.031 219 V CA 0.416 62.761 62.300 0.074 0.000 0.871 219 V CB 1.325 33.190 31.823 0.070 0.000 0.988 219 V HN 1.210 nan 8.190 nan 0.000 0.432 220 G N 2.538 111.421 108.800 0.138 0.000 2.547 220 G HA2 0.644 4.606 3.960 0.003 0.000 0.291 220 G HA3 0.644 4.606 3.960 0.003 0.000 0.291 220 G C -0.796 174.251 174.900 0.246 0.000 1.471 220 G CA -0.019 45.200 45.100 0.198 0.000 0.798 220 G HN 0.994 nan 8.290 nan 0.000 0.504 221 G N -1.095 107.894 108.800 0.316 0.000 2.473 221 G HA2 0.839 4.801 3.960 0.003 0.000 0.321 221 G HA3 0.839 4.801 3.960 0.003 0.000 0.321 221 G C -0.774 174.383 174.900 0.427 0.000 1.200 221 G CA -0.446 44.864 45.100 0.349 0.000 0.963 221 G HN 1.501 nan 8.290 nan 0.000 0.483 222 I N -1.593 119.212 120.570 0.393 0.000 2.730 222 I HA 0.901 5.073 4.170 0.003 0.000 0.298 222 I C -0.285 176.073 176.117 0.402 0.000 1.089 222 I CA -1.462 60.062 61.300 0.373 0.000 1.041 222 I CB 2.440 40.539 38.000 0.165 0.000 1.235 222 I HN 0.720 nan 8.210 nan 0.000 0.423 223 A N 4.859 127.958 122.820 0.465 0.000 2.343 223 A HA 0.870 5.192 4.320 0.003 0.000 0.308 223 A C -1.024 176.798 177.584 0.397 0.000 1.092 223 A CA -0.656 51.619 52.037 0.397 0.000 0.751 223 A CB 1.429 20.683 19.000 0.423 0.000 1.203 223 A HN 0.774 nan 8.150 nan 0.000 0.452 224 V N 2.357 122.426 119.914 0.258 0.000 2.604 224 V HA 0.720 4.842 4.120 0.003 0.000 0.305 224 V C 0.170 176.369 176.094 0.174 0.000 1.043 224 V CA -0.714 61.703 62.300 0.195 0.000 0.888 224 V CB 1.284 33.181 31.823 0.122 0.000 0.995 224 V HN 1.191 nan 8.190 nan 0.000 0.429 225 V N 2.044 122.069 119.914 0.186 0.000 2.667 225 V HA 0.988 5.109 4.120 0.003 0.000 0.308 225 V C 0.692 176.835 176.094 0.082 0.000 1.048 225 V CA 0.401 62.783 62.300 0.136 0.000 0.928 225 V CB 1.478 33.403 31.823 0.170 0.000 1.004 225 V HN 0.990 nan 8.190 nan 0.000 0.444 226 G N 3.095 111.930 108.800 0.058 0.000 2.467 226 G HA2 0.150 4.112 3.960 0.003 0.000 0.243 226 G HA3 0.150 4.112 3.960 0.003 0.000 0.243 226 G C -0.102 174.822 174.900 0.040 0.000 1.521 226 G CA 0.331 45.455 45.100 0.039 0.000 1.055 226 G HN 1.146 nan 8.290 nan 0.000 0.553 227 D N -0.293 120.125 120.400 0.030 0.000 2.456 227 D HA 0.193 4.835 4.640 0.003 0.000 0.219 227 D C -0.516 175.802 176.300 0.031 0.000 1.126 227 D CA -0.641 53.376 54.000 0.028 0.000 0.890 227 D CB 0.700 41.511 40.800 0.018 0.000 1.025 227 D HN 0.194 nan 8.370 nan 0.000 0.511 228 N N 1.812 120.536 118.700 0.040 0.000 3.029 228 N HA 0.093 4.834 4.740 0.003 0.000 0.198 228 N C 0.198 175.740 175.510 0.053 0.000 1.444 228 N CA -0.209 52.866 53.050 0.043 0.000 0.784 228 N CB 0.668 39.183 38.487 0.046 0.000 1.539 228 N HN 0.304 nan 8.380 nan 0.000 0.582 229 A N 0.601 123.448 122.820 0.045 0.000 2.070 229 A HA -0.074 4.248 4.320 0.003 0.000 0.220 229 A C 1.825 179.442 177.584 0.054 0.000 1.159 229 A CA 1.013 53.080 52.037 0.051 0.000 0.656 229 A CB -0.048 18.973 19.000 0.035 0.000 0.800 229 A HN 0.544 nan 8.150 nan 0.000 0.453 230 E N -0.569 119.656 120.200 0.042 0.000 2.046 230 E HA -0.138 4.214 4.350 0.003 0.000 0.190 230 E C 1.939 178.567 176.600 0.047 0.000 0.982 230 E CA 1.084 57.505 56.400 0.035 0.000 0.800 230 E CB -0.219 29.495 29.700 0.023 0.000 0.756 230 E HN 0.502 nan 8.360 nan 0.000 0.449 231 L N 1.064 122.320 121.223 0.054 0.000 2.046 231 L HA -0.100 4.241 4.340 0.003 0.000 0.208 231 L C 2.256 179.180 176.870 0.091 0.000 1.077 231 L CA 2.023 56.901 54.840 0.063 0.000 0.747 231 L CB -0.707 41.389 42.059 0.063 0.000 0.896 231 L HN 0.039 nan 8.230 nan 0.000 0.432 232 A N -1.247 121.651 122.820 0.130 0.000 2.024 232 A HA -0.188 4.134 4.320 0.003 0.000 0.220 232 A C 2.184 179.900 177.584 0.219 0.000 1.164 232 A CA 1.746 53.916 52.037 0.223 0.000 0.643 232 A CB -0.451 18.667 19.000 0.195 0.000 0.806 232 A HN 0.508 nan 8.150 nan 0.000 0.451 233 E N -0.666 119.614 120.200 0.135 0.000 2.140 233 E HA -0.074 4.277 4.350 0.003 0.000 0.191 233 E C 2.148 178.826 176.600 0.129 0.000 0.973 233 E CA 0.628 57.105 56.400 0.129 0.000 0.829 233 E CB -0.301 29.445 29.700 0.076 0.000 0.781 233 E HN 0.765 nan 8.360 nan 0.000 0.466 234 Q N -0.274 119.579 119.800 0.088 0.000 2.020 234 Q HA -0.125 4.217 4.340 0.003 0.000 0.202 234 Q C 2.134 178.184 176.000 0.084 0.000 0.982 234 Q CA 1.191 57.056 55.803 0.102 0.000 0.838 234 Q CB -0.022 28.753 28.738 0.061 0.000 0.899 234 Q HN 0.183 nan 8.270 nan 0.000 0.423 235 M N -0.071 119.495 119.600 -0.057 0.000 2.082 235 M HA -0.221 4.260 4.480 0.003 0.000 0.258 235 M C 2.265 178.279 176.300 -0.477 0.000 1.069 235 M CA 1.802 56.900 55.300 -0.337 0.000 1.102 235 M CB -1.411 30.822 32.600 -0.613 0.000 1.336 235 M HN 0.278 nan 8.290 nan 0.000 0.404 236 A N -0.159 122.513 122.820 -0.248 0.000 1.851 236 A HA -0.239 4.083 4.320 0.003 0.000 0.216 236 A C 2.140 179.787 177.584 0.104 0.000 1.195 236 A CA 1.910 54.014 52.037 0.111 0.000 0.622 236 A CB -1.372 17.854 19.000 0.377 0.000 0.831 236 A HN 0.470 nan 8.150 nan 0.000 0.444 237 F N 0.585 120.547 119.950 0.020 0.000 2.120 237 F HA -0.210 4.319 4.527 0.003 0.000 0.300 237 F C 1.894 177.704 175.800 0.018 0.000 1.095 237 F CA 1.980 59.994 58.000 0.023 0.000 1.249 237 F CB -0.312 38.701 39.000 0.021 0.000 0.995 237 F HN 0.162 nan 8.300 nan 0.000 0.480 238 L N 0.046 121.239 121.223 -0.049 0.000 2.017 238 L HA -0.261 4.081 4.340 0.003 0.000 0.208 238 L C 2.713 179.547 176.870 -0.061 0.000 1.073 238 L CA 1.926 56.705 54.840 -0.101 0.000 0.745 238 L CB -1.046 41.023 42.059 0.017 0.000 0.894 238 L HN 0.272 nan 8.230 nan 0.000 0.432 239 Q N 0.451 120.265 119.800 0.023 0.000 2.077 239 Q HA -0.309 4.033 4.340 0.003 0.000 0.206 239 Q C 1.929 177.954 176.000 0.042 0.000 0.989 239 Q CA 2.465 58.368 55.803 0.167 0.000 0.853 239 Q CB -0.133 28.638 28.738 0.056 0.000 0.907 239 Q HN 0.462 nan 8.270 nan 0.000 0.418 240 N N -1.056 117.609 118.700 -0.057 0.000 2.331 240 N HA -0.062 4.680 4.740 0.003 0.000 0.180 240 N C 1.197 176.609 175.510 -0.164 0.000 1.019 240 N CA 1.439 54.434 53.050 -0.093 0.000 0.881 240 N CB 0.196 38.635 38.487 -0.080 0.000 0.972 240 N HN 0.143 nan 8.380 nan 0.000 0.435 241 S N -0.771 114.758 115.700 -0.286 0.000 2.475 241 S HA 0.162 4.633 4.470 0.003 0.000 0.224 241 S C 1.683 176.203 174.600 -0.133 0.000 1.042 241 S CA 0.007 58.038 58.200 -0.282 0.000 0.935 241 S CB 0.131 63.012 63.200 -0.531 0.000 0.801 241 S HN 0.196 nan 8.310 nan 0.000 0.509 242 I N 1.771 122.289 120.570 -0.086 0.000 2.353 242 I HA 0.090 4.262 4.170 0.003 0.000 0.248 242 I C 1.997 178.130 176.117 0.026 0.000 1.119 242 I CA 1.133 62.426 61.300 -0.012 0.000 1.417 242 I CB -0.501 37.509 38.000 0.016 0.000 1.078 242 I HN 0.462 nan 8.210 nan 0.000 0.421 243 G N 0.160 108.987 108.800 0.045 0.000 2.159 243 G HA2 -0.225 3.737 3.960 0.003 0.000 0.256 243 G HA3 -0.225 3.737 3.960 0.003 0.000 0.256 243 G C 0.987 175.949 174.900 0.102 0.000 0.977 243 G CA 0.076 45.209 45.100 0.054 0.000 0.652 243 G HN 0.630 nan 8.290 nan 0.000 0.531 244 G N 0.011 108.923 108.800 0.187 0.000 3.392 244 G HA2 0.447 4.409 3.960 0.003 0.000 0.247 244 G HA3 0.447 4.409 3.960 0.003 0.000 0.247 244 G C 0.508 175.587 174.900 0.299 0.000 1.161 244 G CA 0.414 45.660 45.100 0.243 0.000 1.739 244 G HN 0.810 nan 8.290 nan 0.000 0.619 245 V N 0.221 120.217 119.914 0.136 0.000 2.715 245 V HA 0.107 4.229 4.120 0.003 0.000 0.299 245 V C 0.657 176.789 176.094 0.063 0.000 1.054 245 V CA -0.371 61.945 62.300 0.028 0.000 1.077 245 V CB 1.550 33.370 31.823 -0.006 0.000 0.972 245 V HN 0.632 nan 8.190 nan 0.000 0.484 246 Q N 3.324 123.151 119.800 0.046 0.000 2.313 246 Q HA 0.443 4.785 4.340 0.003 0.000 0.266 246 Q C 0.287 176.332 176.000 0.075 0.000 0.989 246 Q CA 0.565 56.428 55.803 0.101 0.000 0.890 246 Q CB 1.130 29.968 28.738 0.166 0.000 1.200 246 Q HN 0.901 nan 8.270 nan 0.000 0.396 247 G N 3.971 112.832 108.800 0.102 0.000 2.580 247 G HA2 0.272 4.234 3.960 0.003 0.000 0.278 247 G HA3 0.272 4.234 3.960 0.003 0.000 0.278 247 G C -1.862 173.111 174.900 0.121 0.000 1.212 247 G CA -1.237 43.936 45.100 0.121 0.000 0.939 247 G HN 0.629 nan 8.290 nan 0.000 0.513 248 P HA -0.151 nan 4.420 nan 0.000 0.212 248 P C 1.632 178.917 177.300 -0.024 0.000 1.178 248 P CA 1.497 64.536 63.100 -0.102 0.000 0.915 248 P CB -0.078 31.390 31.700 -0.386 0.000 0.788 249 F N 0.161 120.122 119.950 0.019 0.000 2.161 249 F HA -0.167 4.362 4.527 0.003 0.000 0.300 249 F C 2.009 177.859 175.800 0.084 0.000 1.089 249 F CA 1.153 59.196 58.000 0.073 0.000 1.282 249 F CB -1.950 37.072 39.000 0.037 0.000 1.010 249 F HN -0.015 nan 8.300 nan 0.000 0.485 250 D N -0.143 120.418 120.400 0.269 0.000 2.123 250 D HA -0.102 4.540 4.640 0.003 0.000 0.200 250 D C 2.325 178.583 176.300 -0.070 0.000 0.976 250 D CA 1.406 55.455 54.000 0.082 0.000 0.831 250 D CB -0.533 40.307 40.800 0.066 0.000 0.974 250 D HN 0.217 nan 8.370 nan 0.000 0.469 251 S N 0.781 116.458 115.700 -0.039 0.000 2.359 251 S HA -0.170 4.302 4.470 0.003 0.000 0.224 251 S C 1.678 176.165 174.600 -0.189 0.000 1.035 251 S CA 0.613 58.704 58.200 -0.182 0.000 1.018 251 S CB -0.475 62.757 63.200 0.053 0.000 0.876 251 S HN 0.230 nan 8.310 nan 0.000 0.448 252 F N 2.081 121.937 119.950 -0.156 0.000 2.091 252 F HA -0.153 4.375 4.527 0.003 0.000 0.299 252 F C 1.796 177.507 175.800 -0.148 0.000 1.103 252 F CA 1.152 59.074 58.000 -0.130 0.000 1.228 252 F CB -0.599 38.341 39.000 -0.100 0.000 0.984 252 F HN 0.095 nan 8.300 nan 0.000 0.477 253 L N 0.226 121.273 121.223 -0.294 0.000 2.056 253 L HA -0.034 4.308 4.340 0.003 0.000 0.207 253 L C 2.712 179.350 176.870 -0.387 0.000 1.078 253 L CA 1.890 56.498 54.840 -0.386 0.000 0.749 253 L CB -1.715 40.254 42.059 -0.150 0.000 0.901 253 L HN 0.232 nan 8.230 nan 0.000 0.433 254 A N -0.997 121.577 122.820 -0.411 0.000 1.902 254 A HA -0.201 4.120 4.320 0.003 0.000 0.217 254 A C 2.226 179.591 177.584 -0.365 0.000 1.181 254 A CA 1.686 53.447 52.037 -0.460 0.000 0.623 254 A CB -0.880 17.574 19.000 -0.911 0.000 0.818 254 A HN 0.343 nan 8.150 nan 0.000 0.443 255 L N -0.117 120.868 121.223 -0.397 0.000 2.079 255 L HA -0.123 4.219 4.340 0.003 0.000 0.210 255 L C 2.400 179.172 176.870 -0.163 0.000 1.081 255 L CA 2.382 57.148 54.840 -0.123 0.000 0.752 255 L CB -0.585 41.449 42.059 -0.041 0.000 0.896 255 L HN 0.485 nan 8.230 nan 0.000 0.433 256 R N -1.083 119.222 120.500 -0.326 0.000 2.093 256 R HA -0.039 4.303 4.340 0.003 0.000 0.224 256 R C 2.183 178.353 176.300 -0.217 0.000 1.101 256 R CA 1.024 56.928 56.100 -0.327 0.000 0.979 256 R CB -0.605 29.357 30.300 -0.563 0.000 0.877 256 R HN 0.491 nan 8.270 nan 0.000 0.441 257 G N 1.170 109.849 108.800 -0.201 0.000 2.422 257 G HA2 -0.229 3.733 3.960 0.003 0.000 0.218 257 G HA3 -0.229 3.733 3.960 0.003 0.000 0.218 257 G C 1.211 176.129 174.900 0.030 0.000 1.146 257 G CA 0.336 45.417 45.100 -0.032 0.000 0.769 257 G HN 0.187 nan 8.290 nan 0.000 0.547 258 L N 0.481 121.704 121.223 0.000 0.000 2.187 258 L HA 0.015 4.357 4.340 0.003 0.000 0.213 258 L C 2.668 179.544 176.870 0.010 0.000 1.100 258 L CA 1.453 56.312 54.840 0.032 0.000 0.765 258 L CB -0.438 41.657 42.059 0.061 0.000 0.904 258 L HN 0.195 nan 8.230 nan 0.000 0.437 259 K N -1.287 119.100 120.400 -0.022 0.000 2.280 259 K HA -0.083 4.239 4.320 0.003 0.000 0.202 259 K C 1.373 177.965 176.600 -0.013 0.000 1.047 259 K CA 1.540 57.806 56.287 -0.036 0.000 0.942 259 K CB -0.146 32.312 32.500 -0.071 0.000 0.739 259 K HN 0.504 nan 8.250 nan 0.000 0.457 260 T N -2.077 112.488 114.554 0.019 0.000 3.129 260 T HA 0.142 4.494 4.350 0.003 0.000 0.267 260 T C 1.338 176.059 174.700 0.035 0.000 1.018 260 T CA -0.388 61.729 62.100 0.029 0.000 0.903 260 T CB 0.127 69.028 68.868 0.055 0.000 1.067 260 T HN -0.041 nan 8.240 nan 0.000 0.549 261 L N 2.247 123.494 121.223 0.041 0.000 1.989 261 L HA 0.153 4.495 4.340 0.003 0.000 0.211 261 L C -0.901 175.985 176.870 0.027 0.000 1.071 261 L CA 1.939 56.808 54.840 0.048 0.000 0.749 261 L CB -0.913 41.172 42.059 0.044 0.000 0.890 261 L HN 0.108 nan 8.230 nan 0.000 0.431 262 P HA -0.184 nan 4.420 nan 0.000 0.216 262 P C 2.019 179.316 177.300 -0.006 0.000 1.150 262 P CA 1.576 64.676 63.100 0.000 0.000 0.843 262 P CB -0.028 31.672 31.700 -0.001 0.000 0.787 263 L N -1.438 119.779 121.223 -0.010 0.000 2.072 263 L HA -0.079 4.263 4.340 0.003 0.000 0.205 263 L C 2.668 179.508 176.870 -0.051 0.000 1.079 263 L CA 1.333 56.157 54.840 -0.027 0.000 0.752 263 L CB -0.539 41.503 42.059 -0.028 0.000 0.906 263 L HN -0.115 nan 8.230 nan 0.000 0.436 264 R N -0.655 119.820 120.500 -0.041 0.000 2.070 264 R HA -0.159 4.183 4.340 0.003 0.000 0.233 264 R C 2.318 178.596 176.300 -0.036 0.000 1.137 264 R CA 1.317 57.360 56.100 -0.096 0.000 0.945 264 R CB -0.276 30.020 30.300 -0.006 0.000 0.845 264 R HN 0.202 nan 8.270 nan 0.000 0.430 265 M N 0.252 119.900 119.600 0.080 0.000 2.108 265 M HA -0.171 4.311 4.480 0.003 0.000 0.261 265 M C 2.169 178.492 176.300 0.038 0.000 1.066 265 M CA 1.564 56.917 55.300 0.088 0.000 1.107 265 M CB -0.943 31.657 32.600 0.001 0.000 1.356 265 M HN 0.111 nan 8.290 nan 0.000 0.406 266 R N 0.166 120.663 120.500 -0.006 0.000 2.082 266 R HA -0.139 4.203 4.340 0.003 0.000 0.234 266 R C 2.220 178.509 176.300 -0.018 0.000 1.136 266 R CA 2.075 58.165 56.100 -0.017 0.000 0.935 266 R CB -0.422 29.862 30.300 -0.027 0.000 0.842 266 R HN 0.301 nan 8.270 nan 0.000 0.430 267 A N 1.096 123.876 122.820 -0.067 0.000 1.884 267 A HA -0.267 4.055 4.320 0.003 0.000 0.219 267 A C 2.060 179.601 177.584 -0.072 0.000 1.197 267 A CA 1.965 53.938 52.037 -0.108 0.000 0.637 267 A CB -1.202 17.679 19.000 -0.199 0.000 0.827 267 A HN 0.564 nan 8.150 nan 0.000 0.450 268 H N -0.484 118.600 119.070 0.023 0.000 2.265 268 H HA -0.195 4.362 4.556 0.003 0.000 0.295 268 H C 2.539 177.906 175.328 0.066 0.000 1.084 268 H CA 1.776 57.859 56.048 0.058 0.000 1.261 268 H CB -1.071 28.761 29.762 0.118 0.000 1.360 268 H HN 0.578 nan 8.280 nan 0.000 0.487 269 C N 0.986 120.395 119.300 0.182 0.000 2.413 269 C HA -0.130 4.332 4.460 0.003 0.000 0.277 269 C C 2.732 177.802 174.990 0.133 0.000 1.228 269 C CA 0.926 60.044 59.018 0.168 0.000 1.731 269 C CB -0.844 26.946 27.740 0.083 0.000 2.042 269 C HN 0.612 nan 8.230 nan 0.000 0.468 270 E N 0.731 120.974 120.200 0.073 0.000 2.049 270 E HA -0.235 4.117 4.350 0.003 0.000 0.198 270 E C 1.833 178.457 176.600 0.040 0.000 1.007 270 E CA 1.670 58.100 56.400 0.050 0.000 0.809 270 E CB -0.364 29.346 29.700 0.016 0.000 0.749 270 E HN 0.696 nan 8.360 nan 0.000 0.450 271 N N -0.035 118.685 118.700 0.033 0.000 2.106 271 N HA -0.128 4.614 4.740 0.003 0.000 0.188 271 N C 1.880 177.395 175.510 0.009 0.000 1.029 271 N CA 0.696 53.758 53.050 0.019 0.000 0.848 271 N CB -0.081 38.419 38.487 0.022 0.000 1.007 271 N HN 0.097 nan 8.380 nan 0.000 0.423 272 A N 1.454 124.281 122.820 0.011 0.000 1.851 272 A HA -0.167 4.155 4.320 0.003 0.000 0.216 272 A C 2.128 179.471 177.584 -0.401 0.000 1.195 272 A CA 1.185 53.135 52.037 -0.145 0.000 0.622 272 A CB -0.986 17.984 19.000 -0.050 0.000 0.831 272 A HN 0.269 nan 8.150 nan 0.000 0.444 273 L N -0.176 120.900 121.223 -0.244 0.000 2.013 273 L HA -0.166 4.176 4.340 0.003 0.000 0.212 273 L C 2.678 179.517 176.870 -0.051 0.000 1.073 273 L CA 2.440 57.213 54.840 -0.112 0.000 0.753 273 L CB -0.983 41.208 42.059 0.219 0.000 0.890 273 L HN 0.397 nan 8.230 nan 0.000 0.432 274 A N -0.592 122.223 122.820 -0.008 0.000 1.858 274 A HA -0.179 4.143 4.320 0.003 0.000 0.216 274 A C 2.261 179.876 177.584 0.052 0.000 1.190 274 A CA 2.065 54.118 52.037 0.026 0.000 0.617 274 A CB -0.993 18.012 19.000 0.009 0.000 0.827 274 A HN 0.498 nan 8.150 nan 0.000 0.443 275 L N -0.654 120.587 121.223 0.029 0.000 2.083 275 L HA -0.195 4.147 4.340 0.003 0.000 0.209 275 L C 3.087 180.045 176.870 0.147 0.000 1.083 275 L CA 0.968 55.885 54.840 0.129 0.000 0.752 275 L CB -0.676 41.453 42.059 0.116 0.000 0.899 275 L HN 0.454 nan 8.230 nan 0.000 0.433 276 A N 0.064 122.863 122.820 -0.035 0.000 1.849 276 A HA -0.310 4.012 4.320 0.003 0.000 0.217 276 A C 2.227 179.834 177.584 0.037 0.000 1.202 276 A CA 2.046 54.053 52.037 -0.050 0.000 0.629 276 A CB -0.772 18.105 19.000 -0.206 0.000 0.834 276 A HN 0.493 nan 8.150 nan 0.000 0.447 277 Q N -2.114 117.721 119.800 0.059 0.000 2.133 277 Q HA -0.296 4.046 4.340 0.003 0.000 0.208 277 Q C 1.969 178.042 176.000 0.121 0.000 0.991 277 Q CA 2.063 57.916 55.803 0.084 0.000 0.867 277 Q CB -0.366 28.429 28.738 0.095 0.000 0.911 277 Q HN 0.894 nan 8.270 nan 0.000 0.417 278 W N 1.183 122.473 121.300 -0.017 0.000 2.379 278 W HA -0.102 4.559 4.660 0.003 0.000 0.307 278 W C 1.558 178.075 176.519 -0.003 0.000 1.200 278 W CA 1.042 58.385 57.345 -0.004 0.000 1.297 278 W CB -0.279 29.179 29.460 -0.003 0.000 1.140 278 W HN 0.013 nan 8.180 nan 0.000 0.507 279 L N 0.742 121.886 121.223 -0.131 0.000 2.362 279 L HA -0.153 4.189 4.340 0.003 0.000 0.219 279 L C 2.312 179.013 176.870 -0.282 0.000 1.134 279 L CA 1.560 56.161 54.840 -0.398 0.000 0.807 279 L CB -0.708 41.241 42.059 -0.183 0.000 0.927 279 L HN 0.078 nan 8.230 nan 0.000 0.447 280 E N -0.353 119.753 120.200 -0.158 0.000 2.150 280 E HA -0.131 4.221 4.350 0.003 0.000 0.193 280 E C 1.356 177.874 176.600 -0.137 0.000 0.985 280 E CA 1.132 57.467 56.400 -0.109 0.000 0.814 280 E CB 0.192 29.863 29.700 -0.047 0.000 0.752 280 E HN 0.522 nan 8.360 nan 0.000 0.466 281 T N -2.560 111.879 114.554 -0.191 0.000 2.833 281 T HA 0.164 4.516 4.350 0.003 0.000 0.312 281 T C -0.379 174.179 174.700 -0.237 0.000 1.085 281 T CA 0.133 62.118 62.100 -0.191 0.000 0.955 281 T CB 0.517 69.281 68.868 -0.172 0.000 1.353 281 T HN 0.402 nan 8.240 nan 0.000 0.544 282 H N -0.004 118.861 119.070 -0.342 0.000 4.089 282 H HA -0.054 4.504 4.556 0.003 0.000 0.337 282 H C -2.246 172.934 175.328 -0.247 0.000 0.868 282 H CA 0.097 55.925 56.048 -0.366 0.000 0.994 282 H CB -0.810 28.576 29.762 -0.626 0.000 1.306 282 H HN 0.531 nan 8.280 nan 0.000 0.347 283 P HA -0.233 nan 4.420 nan 0.000 0.217 283 P C 1.145 178.390 177.300 -0.091 0.000 1.148 283 P CA 2.153 65.132 63.100 -0.201 0.000 0.834 283 P CB -0.020 31.534 31.700 -0.243 0.000 0.783 284 A N -0.887 121.956 122.820 0.037 0.000 2.132 284 A HA 0.158 4.480 4.320 0.003 0.000 0.213 284 A C 1.300 178.861 177.584 -0.039 0.000 1.154 284 A CA 0.224 52.289 52.037 0.047 0.000 0.753 284 A CB -0.829 18.251 19.000 0.134 0.000 0.826 284 A HN 0.359 nan 8.150 nan 0.000 0.469 285 I N -3.432 117.107 120.570 -0.052 0.000 2.947 285 I HA 0.736 4.908 4.170 0.003 0.000 0.314 285 I C 0.270 176.324 176.117 -0.106 0.000 1.028 285 I CA -0.243 60.970 61.300 -0.146 0.000 1.077 285 I CB 1.986 39.840 38.000 -0.244 0.000 1.274 285 I HN 0.125 nan 8.210 nan 0.000 0.485 286 E N 1.457 121.596 120.200 -0.102 0.000 2.603 286 E HA 0.352 4.703 4.350 0.003 0.000 0.218 286 E C -0.266 176.295 176.600 -0.064 0.000 0.878 286 E CA -0.292 56.064 56.400 -0.074 0.000 1.348 286 E CB 0.335 29.998 29.700 -0.062 0.000 1.318 286 E HN 0.604 nan 8.360 nan 0.000 0.673 287 K N 0.483 120.841 120.400 -0.069 0.000 2.543 287 K HA 0.539 4.861 4.320 0.003 0.000 0.255 287 K C -1.875 174.699 176.600 -0.045 0.000 0.934 287 K CA -0.910 55.349 56.287 -0.048 0.000 0.810 287 K CB 2.499 34.978 32.500 -0.035 0.000 1.315 287 K HN -0.021 nan 8.250 nan 0.000 0.433 288 V N 5.462 125.365 119.914 -0.018 0.000 2.407 288 V HA 0.435 4.557 4.120 0.003 0.000 0.291 288 V C -0.408 175.736 176.094 0.084 0.000 1.018 288 V CA -0.740 61.569 62.300 0.016 0.000 0.842 288 V CB 1.292 33.118 31.823 0.005 0.000 0.996 288 V HN 0.640 nan 8.190 nan 0.000 0.426 289 I N 5.841 126.482 120.570 0.118 0.000 2.304 289 I HA 0.458 4.630 4.170 0.003 0.000 0.291 289 I C -0.888 175.413 176.117 0.307 0.000 1.018 289 I CA -0.332 61.088 61.300 0.200 0.000 1.260 289 I CB 0.680 38.778 38.000 0.162 0.000 1.390 289 I HN 0.609 nan 8.210 nan 0.000 0.475 290 Y N 8.527 128.919 120.300 0.152 0.000 2.348 290 Y HA 0.316 4.868 4.550 0.003 0.000 0.321 290 Y C -2.391 173.442 175.900 -0.111 0.000 1.163 290 Y CA -1.908 56.225 58.100 0.055 0.000 1.070 290 Y CB 2.013 40.506 38.460 0.055 0.000 1.250 290 Y HN 0.330 nan 8.280 nan 0.000 0.425 291 P HA -0.085 nan 4.420 nan 0.000 0.218 291 P C 1.137 177.896 177.300 -0.901 0.000 1.146 291 P CA 2.253 64.717 63.100 -1.061 0.000 0.813 291 P CB 0.318 31.573 31.700 -0.743 0.000 0.778 292 G N -1.858 106.335 108.800 -1.011 0.000 2.986 292 G HA2 0.098 4.060 3.960 0.003 0.000 0.213 292 G HA3 0.098 4.060 3.960 0.003 0.000 0.213 292 G C 0.397 175.188 174.900 -0.182 0.000 1.156 292 G CA -0.182 44.197 45.100 -1.201 0.000 0.763 292 G HN 0.188 nan 8.290 nan 0.000 0.547 293 L N 0.719 121.957 121.223 0.026 0.000 2.439 293 L HA 0.276 4.618 4.340 0.003 0.000 0.269 293 L C 2.069 178.800 176.870 -0.232 0.000 1.179 293 L CA -0.377 54.464 54.840 0.002 0.000 0.828 293 L CB 1.230 43.353 42.059 0.107 0.000 1.106 293 L HN 0.162 nan 8.230 nan 0.000 0.467 294 A N 1.587 124.209 122.820 -0.330 0.000 1.908 294 A HA -0.179 4.143 4.320 0.003 0.000 0.218 294 A C 2.170 179.638 177.584 -0.195 0.000 1.181 294 A CA 1.973 53.747 52.037 -0.439 0.000 0.627 294 A CB -0.652 18.197 19.000 -0.251 0.000 0.818 294 A HN 0.866 nan 8.150 nan 0.000 0.445 295 S N -1.057 114.594 115.700 -0.081 0.000 2.603 295 S HA -0.068 4.404 4.470 0.003 0.000 0.229 295 S C 0.631 175.243 174.600 0.020 0.000 0.972 295 S CA 0.442 58.627 58.200 -0.025 0.000 0.935 295 S CB -0.724 62.466 63.200 -0.017 0.000 0.769 295 S HN 0.697 nan 8.310 nan 0.000 0.536 296 H N 3.005 122.052 119.070 -0.038 0.000 2.878 296 H HA 0.286 4.844 4.556 0.003 0.000 0.290 296 H C -1.660 173.672 175.328 0.006 0.000 1.065 296 H CA -1.562 54.480 56.048 -0.011 0.000 1.477 296 H CB 0.729 30.478 29.762 -0.022 0.000 1.484 296 H HN -0.068 nan 8.280 nan 0.000 0.504 297 P HA -0.281 nan 4.420 nan 0.000 0.226 297 P C 0.076 177.394 177.300 0.029 0.000 1.154 297 P CA 1.884 64.906 63.100 -0.129 0.000 0.901 297 P CB 0.172 31.717 31.700 -0.259 0.000 0.788 298 Q N -3.669 116.268 119.800 0.227 0.000 2.157 298 Q HA 0.084 4.426 4.340 0.003 0.000 0.229 298 Q C 1.329 177.456 176.000 0.211 0.000 0.827 298 Q CA -0.217 55.731 55.803 0.242 0.000 1.055 298 Q CB -0.262 28.597 28.738 0.202 0.000 1.157 298 Q HN 0.360 nan 8.270 nan 0.000 0.482 299 H N 0.864 120.012 119.070 0.131 0.000 2.325 299 H HA -0.211 4.347 4.556 0.003 0.000 0.293 299 H C 1.670 176.973 175.328 -0.042 0.000 1.106 299 H CA 2.359 58.369 56.048 -0.065 0.000 1.247 299 H CB 0.081 29.799 29.762 -0.073 0.000 1.359 299 H HN 0.112 nan 8.280 nan 0.000 0.488 300 V N 0.140 120.065 119.914 0.019 0.000 2.343 300 V HA -0.235 3.887 4.120 0.003 0.000 0.247 300 V C 2.610 178.669 176.094 -0.058 0.000 1.051 300 V CA 1.642 63.929 62.300 -0.022 0.000 1.036 300 V CB -0.789 31.064 31.823 0.049 0.000 0.654 300 V HN 0.383 nan 8.190 nan 0.000 0.451 301 L N 0.809 122.018 121.223 -0.023 0.000 2.042 301 L HA -0.126 4.216 4.340 0.003 0.000 0.210 301 L C 2.500 179.348 176.870 -0.037 0.000 1.076 301 L CA 2.322 57.152 54.840 -0.017 0.000 0.749 301 L CB -1.119 40.945 42.059 0.008 0.000 0.893 301 L HN 0.252 nan 8.230 nan 0.000 0.432 302 A N -0.786 121.983 122.820 -0.085 0.000 1.892 302 A HA -0.253 4.069 4.320 0.003 0.000 0.218 302 A C 2.341 179.997 177.584 0.121 0.000 1.188 302 A CA 1.951 53.965 52.037 -0.038 0.000 0.631 302 A CB -0.583 18.269 19.000 -0.247 0.000 0.822 302 A HN 0.384 nan 8.150 nan 0.000 0.447 303 K N -0.762 119.634 120.400 -0.005 0.000 2.044 303 K HA -0.152 4.170 4.320 0.003 0.000 0.210 303 K C 2.255 178.869 176.600 0.023 0.000 1.049 303 K CA 1.405 57.727 56.287 0.057 0.000 0.927 303 K CB -0.346 32.119 32.500 -0.059 0.000 0.713 303 K HN 0.418 nan 8.250 nan 0.000 0.443 304 R N 1.056 121.553 120.500 -0.004 0.000 2.073 304 R HA -0.126 4.216 4.340 0.003 0.000 0.229 304 R C 2.272 178.567 176.300 -0.007 0.000 1.120 304 R CA 1.737 57.835 56.100 -0.004 0.000 0.967 304 R CB 0.128 30.426 30.300 -0.004 0.000 0.862 304 R HN 0.481 nan 8.270 nan 0.000 0.436 305 Q N -1.335 118.460 119.800 -0.008 0.000 2.394 305 Q HA 0.147 4.489 4.340 0.003 0.000 0.218 305 Q C 0.171 176.154 176.000 -0.028 0.000 0.907 305 Q CA 0.127 55.920 55.803 -0.016 0.000 0.919 305 Q CB 0.378 29.105 28.738 -0.017 0.000 1.051 305 Q HN 0.082 nan 8.270 nan 0.000 0.538 306 M N 2.118 121.702 119.600 -0.027 0.000 2.180 306 M HA 0.295 4.777 4.480 0.003 0.000 0.350 306 M C 0.106 176.312 176.300 -0.156 0.000 1.125 306 M CA -0.513 54.746 55.300 -0.069 0.000 1.031 306 M CB 1.967 34.543 32.600 -0.040 0.000 1.623 306 M HN 0.112 nan 8.290 nan 0.000 0.451 307 S N 0.670 116.272 115.700 -0.164 0.000 2.603 307 S HA 0.261 4.733 4.470 0.003 0.000 0.229 307 S C 0.714 175.108 174.600 -0.343 0.000 0.972 307 S CA 0.106 58.184 58.200 -0.204 0.000 0.935 307 S CB -0.330 62.795 63.200 -0.125 0.000 0.769 307 S HN 0.942 nan 8.310 nan 0.000 0.536 308 G N -0.006 108.519 108.800 -0.459 0.000 2.601 308 G HA2 0.529 4.491 3.960 0.003 0.000 0.291 308 G HA3 0.529 4.491 3.960 0.003 0.000 0.291 308 G C -0.951 173.609 174.900 -0.567 0.000 1.456 308 G CA -0.928 43.788 45.100 -0.640 0.000 0.804 308 G HN 0.105 nan 8.290 nan 0.000 0.499 309 F N 1.385 121.326 119.950 -0.015 0.000 2.750 309 F HA 0.536 5.065 4.527 0.003 0.000 0.297 309 F C 1.496 177.225 175.800 -0.118 0.000 1.138 309 F CA -0.232 57.675 58.000 -0.154 0.000 1.346 309 F CB 0.311 39.107 39.000 -0.339 0.000 0.965 309 F HN 1.130 nan 8.300 nan 0.000 0.514 310 G N 0.552 109.404 108.800 0.087 0.000 2.796 310 G HA2 -0.009 3.953 3.960 0.003 0.000 0.226 310 G HA3 -0.009 3.953 3.960 0.003 0.000 0.226 310 G C 0.819 175.865 174.900 0.244 0.000 1.381 310 G CA -0.390 44.748 45.100 0.064 0.000 0.867 310 G HN 0.654 nan 8.290 nan 0.000 0.552 311 G N -1.228 107.671 108.800 0.165 0.000 3.228 311 G HA2 0.496 4.458 3.960 0.003 0.000 0.245 311 G HA3 0.496 4.458 3.960 0.003 0.000 0.245 311 G C 0.304 175.336 174.900 0.220 0.000 1.051 311 G CA 0.302 45.540 45.100 0.231 0.000 0.809 311 G HN 0.687 nan 8.290 nan 0.000 0.531 312 I N 1.678 122.378 120.570 0.217 0.000 2.352 312 I HA 0.323 4.494 4.170 0.003 0.000 0.290 312 I C -0.425 175.883 176.117 0.319 0.000 1.036 312 I CA -0.390 61.014 61.300 0.175 0.000 1.336 312 I CB 1.961 39.991 38.000 0.050 0.000 1.407 312 I HN -0.252 nan 8.210 nan 0.000 0.497 313 V N 5.912 125.967 119.914 0.234 0.000 2.407 313 V HA 0.366 4.488 4.120 0.003 0.000 0.291 313 V C -0.117 176.068 176.094 0.152 0.000 1.018 313 V CA -0.479 61.958 62.300 0.228 0.000 0.842 313 V CB 1.664 33.541 31.823 0.090 0.000 0.996 313 V HN 0.738 nan 8.190 nan 0.000 0.426 314 S N 6.297 122.093 115.700 0.159 0.000 2.499 314 S HA 0.726 5.198 4.470 0.003 0.000 0.279 314 S C -0.224 174.401 174.600 0.042 0.000 1.219 314 S CA -0.371 57.887 58.200 0.096 0.000 1.062 314 S CB 0.752 64.016 63.200 0.107 0.000 0.978 314 S HN 0.644 nan 8.310 nan 0.000 0.489 315 I N 0.419 120.977 120.570 -0.020 0.000 2.689 315 I HA 0.821 4.993 4.170 0.003 0.000 0.299 315 I C -0.603 175.453 176.117 -0.102 0.000 1.059 315 I CA -1.296 59.953 61.300 -0.086 0.000 1.055 315 I CB 1.891 39.782 38.000 -0.183 0.000 1.243 315 I HN 0.360 nan 8.210 nan 0.000 0.425 316 V N 6.393 126.246 119.914 -0.101 0.000 2.409 316 V HA 0.531 4.652 4.120 0.003 0.000 0.291 316 V C -0.360 175.653 176.094 -0.135 0.000 1.020 316 V CA -0.491 61.750 62.300 -0.098 0.000 0.848 316 V CB 1.459 33.255 31.823 -0.045 0.000 0.990 316 V HN 0.775 nan 8.190 nan 0.000 0.430 317 L N 5.587 126.708 121.223 -0.171 0.000 2.452 317 L HA 0.395 4.737 4.340 0.003 0.000 0.267 317 L C 1.522 178.329 176.870 -0.106 0.000 1.188 317 L CA -0.106 54.621 54.840 -0.187 0.000 0.821 317 L CB 0.730 42.645 42.059 -0.240 0.000 1.102 317 L HN 0.741 nan 8.230 nan 0.000 0.470 318 K N 1.423 121.768 120.400 -0.092 0.000 2.305 318 K HA 0.004 4.326 4.320 0.003 0.000 0.199 318 K C 1.423 178.002 176.600 -0.034 0.000 1.047 318 K CA 0.739 56.993 56.287 -0.055 0.000 0.976 318 K CB 0.133 32.602 32.500 -0.052 0.000 0.765 318 K HN 0.873 nan 8.250 nan 0.000 0.474 319 G N 1.002 109.779 108.800 -0.038 0.000 3.262 319 G HA2 0.250 4.211 3.960 0.003 0.000 0.228 319 G HA3 0.250 4.211 3.960 0.003 0.000 0.228 319 G C 0.462 175.369 174.900 0.013 0.000 1.197 319 G CA 0.225 45.318 45.100 -0.012 0.000 0.819 319 G HN 0.385 nan 8.290 nan 0.000 0.531 320 G N -0.450 108.360 108.800 0.016 0.000 2.907 320 G HA2 -0.254 3.708 3.960 0.003 0.000 0.242 320 G HA3 -0.254 3.708 3.960 0.003 0.000 0.242 320 G C 0.625 175.592 174.900 0.112 0.000 1.448 320 G CA 0.020 45.163 45.100 0.072 0.000 0.911 320 G HN 0.772 nan 8.290 nan 0.000 0.553 321 F N 0.297 120.276 119.950 0.048 0.000 2.065 321 F HA -0.323 4.206 4.527 0.003 0.000 0.288 321 F C 2.125 177.982 175.800 0.095 0.000 1.063 321 F CA 3.325 61.396 58.000 0.119 0.000 1.285 321 F CB -0.235 38.837 39.000 0.121 0.000 0.980 321 F HN 0.552 nan 8.300 nan 0.000 0.493 322 D N -0.341 120.187 120.400 0.213 0.000 2.178 322 D HA -0.042 4.600 4.640 0.003 0.000 0.202 322 D C 2.227 178.516 176.300 -0.019 0.000 0.974 322 D CA 1.302 55.364 54.000 0.102 0.000 0.841 322 D CB -0.368 40.527 40.800 0.158 0.000 0.953 322 D HN 0.417 nan 8.370 nan 0.000 0.478 323 A N 0.149 122.953 122.820 -0.026 0.000 2.016 323 A HA 0.187 4.509 4.320 0.003 0.000 0.217 323 A C 2.173 179.701 177.584 -0.093 0.000 1.162 323 A CA 1.471 53.481 52.037 -0.045 0.000 0.662 323 A CB -0.402 18.570 19.000 -0.047 0.000 0.812 323 A HN 0.212 nan 8.150 nan 0.000 0.450 324 A N 0.001 122.701 122.820 -0.200 0.000 1.872 324 A HA -0.083 4.239 4.320 0.003 0.000 0.214 324 A C 2.098 179.481 177.584 -0.334 0.000 1.187 324 A CA 1.603 53.432 52.037 -0.347 0.000 0.614 324 A CB -0.393 18.206 19.000 -0.668 0.000 0.826 324 A HN 0.439 nan 8.150 nan 0.000 0.442 325 K N -0.917 119.262 120.400 -0.368 0.000 2.103 325 K HA -0.185 4.137 4.320 0.003 0.000 0.207 325 K C 2.332 178.878 176.600 -0.090 0.000 1.048 325 K CA 1.597 57.756 56.287 -0.212 0.000 0.930 325 K CB -0.113 32.243 32.500 -0.241 0.000 0.716 325 K HN 0.286 nan 8.250 nan 0.000 0.444 326 R N 0.366 120.833 120.500 -0.055 0.000 2.092 326 R HA -0.116 4.226 4.340 0.003 0.000 0.231 326 R C 1.914 178.235 176.300 0.035 0.000 1.119 326 R CA 1.244 57.344 56.100 -0.001 0.000 0.970 326 R CB -0.558 29.753 30.300 0.017 0.000 0.864 326 R HN 0.177 nan 8.270 nan 0.000 0.440 327 F N -0.388 119.485 119.950 -0.129 0.000 2.128 327 F HA -0.118 4.411 4.527 0.003 0.000 0.295 327 F C 1.838 177.570 175.800 -0.112 0.000 1.100 327 F CA 1.304 59.229 58.000 -0.125 0.000 1.260 327 F CB -0.627 38.272 39.000 -0.168 0.000 1.009 327 F HN 0.012 nan 8.300 nan 0.000 0.476 328 C N 0.754 119.959 119.300 -0.158 0.000 2.437 328 C HA -0.095 4.367 4.460 0.003 0.000 0.283 328 C C 2.344 177.226 174.990 -0.181 0.000 1.424 328 C CA 1.176 60.054 59.018 -0.234 0.000 1.782 328 C CB -1.489 26.206 27.740 -0.076 0.000 1.833 328 C HN 0.538 nan 8.230 nan 0.000 0.532 329 E N -0.125 119.998 120.200 -0.128 0.000 2.452 329 E HA -0.034 4.318 4.350 0.003 0.000 0.197 329 E C 1.876 178.422 176.600 -0.089 0.000 1.022 329 E CA 0.233 56.584 56.400 -0.081 0.000 0.890 329 E CB 0.175 29.850 29.700 -0.042 0.000 0.918 329 E HN 0.367 nan 8.360 nan 0.000 0.496 330 K N 0.910 121.232 120.400 -0.130 0.000 2.308 330 K HA 0.011 4.332 4.320 0.003 0.000 0.197 330 K C 0.486 177.009 176.600 -0.128 0.000 1.049 330 K CA 0.469 56.697 56.287 -0.099 0.000 0.991 330 K CB 0.195 32.661 32.500 -0.058 0.000 0.836 330 K HN 0.091 nan 8.250 nan 0.000 0.500 331 T N -0.793 113.616 114.554 -0.243 0.000 2.932 331 T HA 0.067 4.419 4.350 0.003 0.000 0.312 331 T C 0.594 175.250 174.700 -0.073 0.000 1.071 331 T CA -0.032 61.956 62.100 -0.187 0.000 1.128 331 T CB 1.096 69.800 68.868 -0.274 0.000 0.984 331 T HN 0.226 nan 8.240 nan 0.000 0.549 332 E N 0.829 121.017 120.200 -0.019 0.000 2.367 332 E HA 0.212 4.564 4.350 0.003 0.000 0.204 332 E C 1.881 178.477 176.600 -0.007 0.000 0.840 332 E CA -0.044 56.348 56.400 -0.013 0.000 1.051 332 E CB 0.157 29.849 29.700 -0.013 0.000 1.051 332 E HN 0.566 nan 8.360 nan 0.000 0.509 333 L N 0.201 121.435 121.223 0.017 0.000 2.375 333 L HA 0.160 4.502 4.340 0.003 0.000 0.215 333 L C 0.175 176.980 176.870 -0.108 0.000 1.108 333 L CA 0.232 55.044 54.840 -0.047 0.000 0.830 333 L CB 0.190 42.208 42.059 -0.068 0.000 0.959 333 L HN -0.004 nan 8.230 nan 0.000 0.457 334 F N 0.448 120.343 119.950 -0.091 0.000 2.404 334 F HA 0.198 4.727 4.527 0.003 0.000 0.358 334 F C 0.651 176.389 175.800 -0.102 0.000 1.120 334 F CA -0.406 57.538 58.000 -0.093 0.000 1.144 334 F CB 0.988 39.915 39.000 -0.122 0.000 1.133 334 F HN -0.236 nan 8.300 nan 0.000 0.495 335 T N 5.120 119.698 114.554 0.040 0.000 2.799 335 T HA 0.304 4.656 4.350 0.003 0.000 0.286 335 T C -0.440 174.276 174.700 0.026 0.000 0.973 335 T CA -0.537 61.567 62.100 0.007 0.000 1.035 335 T CB 1.157 70.010 68.868 -0.024 0.000 0.932 335 T HN 0.367 nan 8.240 nan 0.000 0.469 336 L N 4.046 125.275 121.223 0.009 0.000 2.363 336 L HA 0.607 4.949 4.340 0.003 0.000 0.286 336 L C 0.035 176.917 176.870 0.020 0.000 1.106 336 L CA 0.351 55.201 54.840 0.015 0.000 0.859 336 L CB -1.188 40.869 42.059 -0.003 0.000 1.223 336 L HN 0.862 nan 8.230 nan 0.000 0.446 337 A N 4.062 126.900 122.820 0.031 0.000 2.566 337 A HA 0.674 4.996 4.320 0.003 0.000 0.291 337 A C 0.345 177.955 177.584 0.044 0.000 1.278 337 A CA -0.384 51.670 52.037 0.028 0.000 0.711 337 A CB 0.825 19.833 19.000 0.013 0.000 1.332 337 A HN 0.613 nan 8.150 nan 0.000 0.478 338 E N -0.379 119.847 120.200 0.044 0.000 2.485 338 E HA 0.164 4.516 4.350 0.003 0.000 0.213 338 E C 0.589 177.234 176.600 0.075 0.000 0.923 338 E CA 0.159 56.599 56.400 0.066 0.000 1.054 338 E CB 0.876 30.614 29.700 0.064 0.000 1.077 338 E HN 0.391 nan 8.360 nan 0.000 0.509 339 S N 0.476 116.201 115.700 0.041 0.000 2.632 339 S HA 0.509 4.981 4.470 0.003 0.000 0.267 339 S C -0.331 174.250 174.600 -0.032 0.000 1.193 339 S CA -0.477 57.736 58.200 0.021 0.000 1.003 339 S CB 0.410 63.607 63.200 -0.006 0.000 1.073 339 S HN 0.174 nan 8.310 nan 0.000 0.553 340 L N -3.491 117.659 121.223 -0.121 0.000 2.801 340 L HA 0.843 5.185 4.340 0.003 0.000 0.264 340 L C 0.605 177.174 176.870 -0.502 0.000 1.086 340 L CA -0.206 54.474 54.840 -0.267 0.000 0.920 340 L CB 0.396 42.281 42.059 -0.289 0.000 1.529 340 L HN 0.822 nan 8.230 nan 0.000 0.399 341 G N -1.318 106.960 108.800 -0.870 0.000 2.162 341 G HA2 -0.064 3.898 3.960 0.003 0.000 0.260 341 G HA3 -0.064 3.898 3.960 0.003 0.000 0.260 341 G C 0.536 174.986 174.900 -0.750 0.000 0.976 341 G CA 0.364 44.486 45.100 -1.630 0.000 0.655 341 G HN 1.387 nan 8.290 nan 0.000 0.533 342 G N -1.201 107.351 108.800 -0.413 0.000 2.594 342 G HA2 0.470 4.431 3.960 0.003 0.000 0.243 342 G HA3 0.470 4.431 3.960 0.003 0.000 0.243 342 G C 1.230 176.063 174.900 -0.112 0.000 1.229 342 G CA 0.407 45.376 45.100 -0.219 0.000 0.843 342 G HN 0.882 nan 8.290 nan 0.000 0.578 343 V N 0.515 120.356 119.914 -0.122 0.000 2.427 343 V HA -0.016 4.106 4.120 0.003 0.000 0.248 343 V C 1.212 177.254 176.094 -0.087 0.000 1.051 343 V CA 1.865 64.104 62.300 -0.102 0.000 1.048 343 V CB -0.645 31.014 31.823 -0.274 0.000 0.666 343 V HN 0.788 nan 8.190 nan 0.000 0.456 344 E N 0.964 121.099 120.200 -0.107 0.000 2.373 344 E HA 0.236 4.587 4.350 0.003 0.000 0.267 344 E C 0.215 176.716 176.600 -0.166 0.000 1.032 344 E CA 0.066 56.388 56.400 -0.129 0.000 0.889 344 E CB 0.351 29.985 29.700 -0.110 0.000 0.984 344 E HN 0.244 nan 8.360 nan 0.000 0.425 345 S N 1.928 117.460 115.700 -0.280 0.000 2.552 345 S HA 0.168 4.640 4.470 0.003 0.000 0.289 345 S C 0.001 174.437 174.600 -0.273 0.000 1.304 345 S CA -0.214 57.708 58.200 -0.464 0.000 1.063 345 S CB -0.022 62.491 63.200 -1.146 0.000 0.848 345 S HN 0.306 nan 8.310 nan 0.000 0.499 346 L N 2.594 123.770 121.223 -0.079 0.000 2.333 346 L HA 0.813 5.155 4.340 0.003 0.000 0.263 346 L C -0.532 176.506 176.870 0.280 0.000 1.014 346 L CA -0.911 53.972 54.840 0.073 0.000 0.820 346 L CB 1.851 43.909 42.059 -0.001 0.000 1.352 346 L HN 0.385 nan 8.230 nan 0.000 0.421 347 V N 1.665 121.696 119.914 0.196 0.000 2.789 347 V HA 0.541 4.663 4.120 0.003 0.000 0.311 347 V C -1.393 174.763 176.094 0.103 0.000 1.073 347 V CA -0.298 62.097 62.300 0.158 0.000 0.921 347 V CB 2.252 34.114 31.823 0.064 0.000 1.009 347 V HN 0.892 nan 8.190 nan 0.000 0.426 348 N N 3.177 121.946 118.700 0.114 0.000 2.260 348 N HA 0.387 5.129 4.740 0.003 0.000 0.293 348 N C -1.601 174.010 175.510 0.169 0.000 1.058 348 N CA -0.563 52.563 53.050 0.126 0.000 0.824 348 N CB 1.842 40.403 38.487 0.124 0.000 1.551 348 N HN 0.974 nan 8.380 nan 0.000 0.475 349 H N 4.651 123.750 119.070 0.048 0.000 2.741 349 H HA 0.273 4.831 4.556 0.003 0.000 0.261 349 H C -1.750 173.612 175.328 0.058 0.000 1.365 349 H CA -2.294 53.775 56.048 0.036 0.000 1.266 349 H CB 1.122 30.876 29.762 -0.014 0.000 1.485 349 H HN 0.497 nan 8.280 nan 0.000 0.529 350 P HA -0.191 nan 4.420 nan 0.000 0.218 350 P C 0.227 177.544 177.300 0.028 0.000 1.147 350 P CA 1.120 64.289 63.100 0.115 0.000 0.827 350 P CB 0.217 31.994 31.700 0.128 0.000 0.778 351 A N -1.011 121.761 122.820 -0.081 0.000 3.293 351 A HA 0.429 4.751 4.320 0.003 0.000 0.282 351 A C 0.557 178.038 177.584 -0.171 0.000 1.394 351 A CA 0.004 51.981 52.037 -0.099 0.000 1.118 351 A CB -0.353 18.654 19.000 0.011 0.000 1.133 351 A HN 0.110 nan 8.150 nan 0.000 0.627 352 V N -0.854 118.981 119.914 -0.133 0.000 5.056 352 V HA 0.171 4.293 4.120 0.003 0.000 0.637 352 V C 0.171 176.249 176.094 -0.028 0.000 2.120 352 V CA 0.987 63.248 62.300 -0.063 0.000 2.849 352 V CB -1.002 30.769 31.823 -0.086 0.000 1.004 352 V HN 0.669 nan 8.190 nan 0.000 0.485 353 M N -1.363 118.224 119.600 -0.023 0.000 2.016 353 M HA 0.279 4.761 4.480 0.003 0.000 0.400 353 M C 1.314 177.614 176.300 0.000 0.000 2.218 353 M CA 0.998 56.301 55.300 0.005 0.000 1.161 353 M CB 0.256 32.877 32.600 0.035 0.000 2.987 353 M HN 0.035 nan 8.290 nan 0.000 0.752 354 T N -0.132 114.440 114.554 0.031 0.000 3.374 354 T HA 0.009 4.361 4.350 0.003 0.000 0.212 354 T C 0.564 175.254 174.700 -0.015 0.000 0.981 354 T CA 0.706 62.820 62.100 0.023 0.000 2.269 354 T CB -0.648 68.294 68.868 0.123 0.000 1.403 354 T HN 0.258 nan 8.240 nan 0.000 0.350 365 Q N 0.757 120.526 119.800 -0.053 0.000 2.507 365 Q HA 0.239 4.581 4.340 0.003 0.000 0.248 365 Q C -1.537 174.445 176.000 -0.030 0.000 0.941 365 Q CA -0.630 55.148 55.803 -0.041 0.000 1.003 365 Q CB 0.470 29.201 28.738 -0.011 0.000 1.517 365 Q HN 0.543 nan 8.270 nan 0.000 0.443 366 L N 2.894 124.096 121.223 -0.036 0.000 2.382 366 L HA 0.503 4.845 4.340 0.003 0.000 0.259 366 L C 1.331 178.189 176.870 -0.020 0.000 1.291 366 L CA 1.464 56.290 54.840 -0.024 0.000 1.176 366 L CB -1.262 40.784 42.059 -0.021 0.000 1.373 366 L HN 1.111 nan 8.230 nan 0.000 0.426 367 G N 2.376 111.168 108.800 -0.014 0.000 2.144 367 G HA2 -0.238 3.724 3.960 0.003 0.000 0.218 367 G HA3 -0.238 3.724 3.960 0.003 0.000 0.218 367 G C 0.270 175.167 174.900 -0.005 0.000 0.988 367 G CA -0.443 44.651 45.100 -0.010 0.000 0.659 367 G HN 0.481 nan 8.290 nan 0.000 0.522 368 I N 2.555 123.123 120.570 -0.002 0.000 2.224 368 I HA 0.290 4.462 4.170 0.003 0.000 0.293 368 I C 1.212 177.350 176.117 0.036 0.000 1.155 368 I CA -0.282 61.025 61.300 0.012 0.000 1.297 368 I CB 0.777 38.781 38.000 0.006 0.000 1.487 368 I HN 0.143 nan 8.210 nan 0.000 0.564 369 S N 3.321 119.044 115.700 0.037 0.000 2.573 369 S HA -0.101 4.370 4.470 0.003 0.000 0.297 369 S C 1.067 175.731 174.600 0.107 0.000 1.280 369 S CA -0.258 57.975 58.200 0.056 0.000 1.061 369 S CB 0.232 63.456 63.200 0.041 0.000 0.812 369 S HN 0.714 nan 8.310 nan 0.000 0.500 370 D N 2.919 123.405 120.400 0.144 0.000 2.323 370 D HA 0.183 4.825 4.640 0.003 0.000 0.239 370 D C 0.930 177.467 176.300 0.397 0.000 1.129 370 D CA 0.476 54.638 54.000 0.270 0.000 0.865 370 D CB -0.134 40.823 40.800 0.260 0.000 0.913 370 D HN 0.391 nan 8.370 nan 0.000 0.517 371 A N 0.075 123.021 122.820 0.210 0.000 2.348 371 A HA 0.199 4.521 4.320 0.003 0.000 0.224 371 A C 0.774 178.363 177.584 0.007 0.000 1.227 371 A CA -0.375 51.726 52.037 0.107 0.000 0.885 371 A CB -0.027 19.008 19.000 0.058 0.000 0.933 371 A HN 0.337 nan 8.150 nan 0.000 0.506 372 L N 1.713 122.977 121.223 0.068 0.000 2.380 372 L HA 0.502 4.844 4.340 0.003 0.000 0.273 372 L C -0.299 176.594 176.870 0.039 0.000 1.138 372 L CA 0.176 55.036 54.840 0.034 0.000 0.832 372 L CB 1.008 43.106 42.059 0.064 0.000 1.124 372 L HN 0.285 nan 8.230 nan 0.000 0.454 373 V N 5.011 124.910 119.914 -0.026 0.000 2.588 373 V HA 0.620 4.742 4.120 0.003 0.000 0.304 373 V C -0.483 175.641 176.094 0.049 0.000 1.042 373 V CA -1.010 61.297 62.300 0.012 0.000 0.877 373 V CB 1.756 33.566 31.823 -0.022 0.000 0.996 373 V HN 0.998 nan 8.190 nan 0.000 0.425 374 R N 5.571 126.129 120.500 0.096 0.000 2.229 374 R HA 0.659 5.001 4.340 0.003 0.000 0.328 374 R C -1.337 175.032 176.300 0.115 0.000 1.009 374 R CA -0.669 55.494 56.100 0.106 0.000 0.864 374 R CB 1.110 31.485 30.300 0.125 0.000 1.085 374 R HN 0.911 nan 8.270 nan 0.000 0.453 375 L N 3.469 124.762 121.223 0.117 0.000 2.264 375 L HA 0.269 4.611 4.340 0.003 0.000 0.289 375 L C 0.222 177.205 176.870 0.189 0.000 1.044 375 L CA -0.550 54.393 54.840 0.171 0.000 0.807 375 L CB 1.808 43.942 42.059 0.124 0.000 1.192 375 L HN 0.640 nan 8.230 nan 0.000 0.425 376 S N 3.394 119.212 115.700 0.197 0.000 2.543 376 S HA 0.307 4.779 4.470 0.003 0.000 0.299 376 S C -0.208 174.464 174.600 0.120 0.000 1.125 376 S CA -0.614 57.623 58.200 0.062 0.000 1.098 376 S CB 0.290 63.453 63.200 -0.061 0.000 1.063 376 S HN 0.327 nan 8.310 nan 0.000 0.493 377 V N 5.924 125.944 119.914 0.176 0.000 2.446 377 V HA 0.353 4.475 4.120 0.003 0.000 0.276 377 V C 1.478 177.674 176.094 0.171 0.000 1.030 377 V CA 0.337 62.744 62.300 0.178 0.000 1.033 377 V CB 0.476 32.432 31.823 0.221 0.000 0.993 377 V HN 0.904 nan 8.190 nan 0.000 0.477 378 G N 4.255 113.054 108.800 -0.003 0.000 2.494 378 G HA2 0.368 4.330 3.960 0.003 0.000 0.270 378 G HA3 0.368 4.330 3.960 0.003 0.000 0.270 378 G C 0.724 175.602 174.900 -0.038 0.000 1.423 378 G CA -0.162 44.976 45.100 0.063 0.000 1.055 378 G HN 0.902 nan 8.290 nan 0.000 0.536 379 I N -1.849 118.620 120.570 -0.168 0.000 3.956 379 I HA 0.272 4.444 4.170 0.003 0.000 0.333 379 I C 0.801 176.826 176.117 -0.154 0.000 1.302 379 I CA -0.266 60.895 61.300 -0.232 0.000 1.122 379 I CB -0.091 37.714 38.000 -0.327 0.000 1.013 379 I HN 0.363 nan 8.210 nan 0.000 0.405 380 E N 2.113 122.228 120.200 -0.141 0.000 2.451 380 E HA -0.095 4.257 4.350 0.003 0.000 0.256 380 E C -0.643 175.898 176.600 -0.100 0.000 1.294 380 E CA -0.299 56.029 56.400 -0.119 0.000 1.005 380 E CB 0.310 29.931 29.700 -0.131 0.000 0.990 380 E HN 0.328 nan 8.360 nan 0.000 0.505 381 D N -0.399 119.951 120.400 -0.084 0.000 2.450 381 D HA -0.073 4.568 4.640 0.003 0.000 0.247 381 D C 0.998 177.254 176.300 -0.074 0.000 1.162 381 D CA -0.275 53.682 54.000 -0.072 0.000 0.879 381 D CB 0.466 41.229 40.800 -0.063 0.000 1.163 381 D HN 0.396 nan 8.370 nan 0.000 0.472 382 L N 4.773 125.955 121.223 -0.070 0.000 2.021 382 L HA -0.045 4.297 4.340 0.003 0.000 0.215 382 L C 2.033 178.842 176.870 -0.103 0.000 1.074 382 L CA 2.601 57.395 54.840 -0.075 0.000 0.760 382 L CB -1.098 40.919 42.059 -0.070 0.000 0.889 382 L HN 0.677 nan 8.230 nan 0.000 0.433 383 G N -1.561 107.178 108.800 -0.101 0.000 2.402 383 G HA2 -0.232 3.730 3.960 0.003 0.000 0.216 383 G HA3 -0.232 3.730 3.960 0.003 0.000 0.216 383 G C 1.296 176.132 174.900 -0.105 0.000 1.162 383 G CA 0.687 45.715 45.100 -0.121 0.000 0.777 383 G HN 0.430 nan 8.290 nan 0.000 0.539 384 D N 0.524 120.879 120.400 -0.075 0.000 2.144 384 D HA -0.060 4.582 4.640 0.003 0.000 0.199 384 D C 2.633 178.910 176.300 -0.039 0.000 0.984 384 D CA 0.419 54.386 54.000 -0.055 0.000 0.834 384 D CB -0.137 40.631 40.800 -0.054 0.000 0.955 384 D HN 0.279 nan 8.370 nan 0.000 0.465 385 L N 0.598 121.797 121.223 -0.039 0.000 2.027 385 L HA -0.129 4.213 4.340 0.003 0.000 0.206 385 L C 2.663 179.549 176.870 0.026 0.000 1.074 385 L CA 1.101 55.967 54.840 0.043 0.000 0.745 385 L CB -0.407 41.685 42.059 0.055 0.000 0.898 385 L HN 0.045 nan 8.230 nan 0.000 0.433 386 R N 0.648 121.054 120.500 -0.157 0.000 2.120 386 R HA -0.106 4.236 4.340 0.003 0.000 0.234 386 R C 2.082 178.251 176.300 -0.218 0.000 1.123 386 R CA 1.457 57.315 56.100 -0.403 0.000 0.975 386 R CB -0.723 29.046 30.300 -0.885 0.000 0.866 386 R HN 0.276 nan 8.270 nan 0.000 0.446 387 G N 0.431 109.165 108.800 -0.111 0.000 2.448 387 G HA2 -0.290 3.672 3.960 0.003 0.000 0.219 387 G HA3 -0.290 3.672 3.960 0.003 0.000 0.219 387 G C 0.944 175.864 174.900 0.033 0.000 1.127 387 G CA 0.905 45.987 45.100 -0.029 0.000 0.766 387 G HN 0.445 nan 8.290 nan 0.000 0.552 388 D N 0.127 120.561 120.400 0.057 0.000 2.110 388 D HA 0.002 4.644 4.640 0.003 0.000 0.202 388 D C 2.668 179.035 176.300 0.111 0.000 0.975 388 D CA 0.377 54.434 54.000 0.095 0.000 0.839 388 D CB -0.185 40.717 40.800 0.170 0.000 0.996 388 D HN 0.229 nan 8.370 nan 0.000 0.464 389 L N 0.358 121.673 121.223 0.154 0.000 1.989 389 L HA -0.182 4.160 4.340 0.003 0.000 0.211 389 L C 2.508 179.543 176.870 0.274 0.000 1.071 389 L CA 1.528 56.510 54.840 0.236 0.000 0.749 389 L CB -0.790 41.443 42.059 0.290 0.000 0.890 389 L HN 0.135 nan 8.230 nan 0.000 0.431 390 E N 1.230 121.614 120.200 0.307 0.000 2.108 390 E HA -0.232 4.120 4.350 0.003 0.000 0.203 390 E C 0.942 177.686 176.600 0.241 0.000 1.022 390 E CA 1.290 57.901 56.400 0.350 0.000 0.823 390 E CB -0.132 29.748 29.700 0.300 0.000 0.744 390 E HN 0.280 nan 8.360 nan 0.000 0.456 391 R N 0.380 120.978 120.500 0.163 0.000 2.606 391 R HA 0.392 4.734 4.340 0.003 0.000 0.276 391 R C -0.468 175.912 176.300 0.133 0.000 1.416 391 R CA 0.380 56.553 56.100 0.121 0.000 1.064 391 R CB 0.046 30.390 30.300 0.074 0.000 1.117 391 R HN 0.214 nan 8.270 nan 0.000 0.543 392 A N 0.000 122.915 122.820 0.159 0.000 2.254 392 A HA 0.000 4.322 4.320 0.003 0.000 0.244 392 A CA 0.000 52.145 52.037 0.180 0.000 0.836 392 A CB 0.000 19.166 19.000 0.276 0.000 0.831 392 A HN 0.000 nan 8.150 nan 0.000 0.486