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 3n2q_1_A DATA FIRST_RESID 55 DATA SEQUENCE NAPLKEQKVI NTANIKTNSK LDLAEYENGL INIATQQFDT ESHVLQLNQY DATA SEQUENCE IPEKLIDELV AKVEAPVLTN IIEQDYFGKX XXNELSLSGV XIGLAXSSSV DATA SEQUENCE SNEEAXSKGT EVAKQLIEAI NKNDKYNKSP ITFAIFKQES TSSLKNGTYI DATA SEQUENCE ASATVQKNDT NLGNWSTIDE KSYSYPSDEF TQAHGEDNTK INNFAKEIKG DATA SEQUENCE FXNGDFIPVN AKVSYKKDQX DTLNXNIVIK YNGKTELXAL TQLAAQGXLD DATA SEQUENCE KLPKDAKVQL QIKSESKIEA VIIKEKNSDK PFVSFL 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 55 N HA 0.000 nan 4.740 nan 0.000 0.220 55 N C 0.000 175.503 175.510 -0.012 0.000 1.280 55 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 55 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 56 A N 2.160 124.972 122.820 -0.013 0.000 2.303 56 A HA 0.955 5.275 4.320 0.000 0.000 0.317 56 A C -1.773 175.800 177.584 -0.018 0.000 1.149 56 A CA -1.193 50.835 52.037 -0.016 0.000 0.822 56 A CB -0.232 18.759 19.000 -0.015 0.000 1.131 56 A HN 0.714 nan 8.150 nan 0.000 0.493 57 P HA 0.163 nan 4.420 nan 0.000 0.267 57 P C -0.710 176.575 177.300 -0.025 0.000 1.195 57 P CA 0.297 63.381 63.100 -0.026 0.000 0.773 57 P CB 0.244 31.924 31.700 -0.033 0.000 0.837 58 L N 0.864 122.072 121.223 -0.025 0.000 2.387 58 L HA 0.375 4.715 4.340 0.000 0.000 0.266 58 L C 1.066 177.920 176.870 -0.026 0.000 1.059 58 L CA -1.107 53.720 54.840 -0.022 0.000 0.801 58 L CB 0.551 42.599 42.059 -0.018 0.000 1.223 58 L HN 0.318 nan 8.230 nan 0.000 0.456 59 K N 1.355 121.741 120.400 -0.023 0.000 2.412 59 K HA 0.002 4.322 4.320 0.000 0.000 0.284 59 K C 0.605 177.190 176.600 -0.026 0.000 1.046 59 K CA 0.108 56.380 56.287 -0.025 0.000 0.999 59 K CB 0.547 33.035 32.500 -0.020 0.000 0.941 59 K HN 0.620 nan 8.250 nan 0.000 0.474 60 E N 2.893 123.072 120.200 -0.034 0.000 2.447 60 E HA -0.095 4.255 4.350 0.000 0.000 0.195 60 E C 0.181 176.763 176.600 -0.031 0.000 1.028 60 E CA 0.103 56.483 56.400 -0.034 0.000 0.876 60 E CB 0.301 29.973 29.700 -0.047 0.000 0.885 60 E HN 0.479 nan 8.360 nan 0.000 0.500 61 Q N 2.115 121.896 119.800 -0.032 0.000 2.400 61 Q HA 0.203 4.543 4.340 0.000 0.000 0.255 61 Q C -1.102 174.890 176.000 -0.013 0.000 1.008 61 Q CA -0.394 55.392 55.803 -0.027 0.000 0.841 61 Q CB 0.759 29.470 28.738 -0.045 0.000 1.220 61 Q HN -0.068 nan 8.270 nan 0.000 0.474 62 K N 2.111 122.511 120.400 0.000 0.000 2.156 62 K HA 0.496 4.816 4.320 0.000 0.000 0.254 62 K C -0.539 176.079 176.600 0.030 0.000 0.950 62 K CA -0.835 55.459 56.287 0.011 0.000 0.849 62 K CB 2.057 34.562 32.500 0.010 0.000 1.100 62 K HN 0.498 nan 8.250 nan 0.000 0.434 63 V N -0.258 119.680 119.914 0.039 0.000 2.547 63 V HA 0.550 4.670 4.120 0.000 0.000 0.299 63 V C -0.119 176.004 176.094 0.049 0.000 1.040 63 V CA -0.991 61.347 62.300 0.064 0.000 0.913 63 V CB 1.055 32.931 31.823 0.087 0.000 0.992 63 V HN 0.598 nan 8.190 nan 0.000 0.449 64 I N 3.736 124.338 120.570 0.053 0.000 2.499 64 I HA 0.422 4.592 4.170 0.000 0.000 0.296 64 I C 0.986 177.120 176.117 0.030 0.000 0.992 64 I CA -0.239 61.083 61.300 0.037 0.000 1.297 64 I CB 1.346 39.367 38.000 0.036 0.000 1.410 64 I HN 0.715 nan 8.210 nan 0.000 0.507 65 N N 2.019 120.730 118.700 0.019 0.000 2.227 65 N HA 0.026 4.766 4.740 0.000 0.000 0.196 65 N C 1.251 176.764 175.510 0.006 0.000 1.142 65 N CA 0.244 53.301 53.050 0.012 0.000 0.887 65 N CB 0.605 39.098 38.487 0.010 0.000 1.022 65 N HN 0.584 nan 8.380 nan 0.000 0.500 66 T N 1.482 116.041 114.554 0.007 0.000 2.674 66 T HA -0.096 4.254 4.350 0.000 0.000 0.265 66 T C 2.068 176.768 174.700 -0.000 0.000 1.039 66 T CA 1.616 63.718 62.100 0.004 0.000 1.150 66 T CB -0.171 68.701 68.868 0.006 0.000 0.864 66 T HN 0.296 nan 8.240 nan 0.000 0.427 67 A N 2.054 124.875 122.820 0.001 0.000 1.972 67 A HA -0.128 4.192 4.320 0.000 0.000 0.219 67 A C 2.220 179.796 177.584 -0.013 0.000 1.169 67 A CA 1.360 53.394 52.037 -0.005 0.000 0.635 67 A CB -0.544 18.455 19.000 -0.002 0.000 0.810 67 A HN 0.376 nan 8.150 nan 0.000 0.446 68 N N 0.304 118.996 118.700 -0.013 0.000 2.142 68 N HA -0.076 4.664 4.740 0.000 0.000 0.186 68 N C 1.639 177.139 175.510 -0.017 0.000 1.023 68 N CA 1.400 54.438 53.050 -0.019 0.000 0.852 68 N CB -0.440 38.037 38.487 -0.016 0.000 0.998 68 N HN 0.568 nan 8.380 nan 0.000 0.424 69 I N 1.294 121.857 120.570 -0.011 0.000 2.127 69 I HA -0.288 3.882 4.170 0.000 0.000 0.241 69 I C 2.034 178.144 176.117 -0.013 0.000 1.075 69 I CA 1.334 62.627 61.300 -0.011 0.000 1.334 69 I CB -0.204 37.792 38.000 -0.007 0.000 1.040 69 I HN 0.081 nan 8.210 nan 0.000 0.405 70 K N 0.023 120.416 120.400 -0.012 0.000 2.147 70 K HA -0.153 4.167 4.320 0.000 0.000 0.205 70 K C 1.682 178.272 176.600 -0.017 0.000 1.049 70 K CA 1.918 58.197 56.287 -0.013 0.000 0.936 70 K CB -0.171 32.322 32.500 -0.011 0.000 0.722 70 K HN 0.504 nan 8.250 nan 0.000 0.446 71 T N -2.206 112.335 114.554 -0.022 0.000 3.092 71 T HA 0.109 4.459 4.350 0.000 0.000 0.258 71 T C -0.036 174.645 174.700 -0.031 0.000 1.031 71 T CA -0.548 61.535 62.100 -0.028 0.000 0.925 71 T CB -0.045 68.802 68.868 -0.034 0.000 1.036 71 T HN 0.061 nan 8.240 nan 0.000 0.544 72 N N 1.728 120.413 118.700 -0.026 0.000 2.705 72 N HA -0.133 4.607 4.740 0.000 0.000 0.255 72 N C -1.026 174.465 175.510 -0.033 0.000 1.008 72 N CA 0.827 53.862 53.050 -0.026 0.000 0.742 72 N CB -1.442 37.031 38.487 -0.025 0.000 0.906 72 N HN 0.548 nan 8.380 nan 0.000 0.541 73 S N 0.315 115.994 115.700 -0.035 0.000 2.482 73 S HA 0.342 4.812 4.470 0.000 0.000 0.303 73 S C 0.402 174.983 174.600 -0.032 0.000 1.091 73 S CA -0.948 57.225 58.200 -0.044 0.000 1.057 73 S CB 2.350 65.515 63.200 -0.058 0.000 1.031 73 S HN 0.091 nan 8.310 nan 0.000 0.485 74 K N 1.879 122.262 120.400 -0.028 0.000 2.368 74 K HA 0.137 4.457 4.320 0.000 0.000 0.282 74 K C 0.920 177.526 176.600 0.010 0.000 1.035 74 K CA -0.456 55.827 56.287 -0.006 0.000 0.973 74 K CB 0.528 33.031 32.500 0.004 0.000 0.957 74 K HN 0.391 nan 8.250 nan 0.000 0.474 75 L N 2.734 123.967 121.223 0.017 0.000 2.012 75 L HA -0.205 4.135 4.340 0.000 0.000 0.210 75 L C -0.062 176.856 176.870 0.080 0.000 1.073 75 L CA 1.848 56.703 54.840 0.025 0.000 0.748 75 L CB -0.458 41.621 42.059 0.033 0.000 0.891 75 L HN 0.760 nan 8.230 nan 0.000 0.431 76 D N -0.554 119.906 120.400 0.101 0.000 2.704 76 D HA -0.252 4.388 4.640 0.000 0.000 0.232 76 D C 1.339 177.709 176.300 0.116 0.000 1.183 76 D CA 0.916 55.004 54.000 0.146 0.000 0.647 76 D CB -1.075 39.892 40.800 0.279 0.000 1.013 76 D HN 0.319 nan 8.370 nan 0.000 0.415 77 L N 0.513 121.788 121.223 0.087 0.000 2.043 77 L HA -0.217 4.123 4.340 0.000 0.000 0.212 77 L C 2.443 179.341 176.870 0.047 0.000 1.075 77 L CA 2.730 57.622 54.840 0.086 0.000 0.752 77 L CB -0.563 41.536 42.059 0.067 0.000 0.891 77 L HN 0.318 nan 8.230 nan 0.000 0.432 78 A N -1.099 121.752 122.820 0.051 0.000 1.865 78 A HA -0.261 4.059 4.320 0.000 0.000 0.217 78 A C 2.268 179.884 177.584 0.054 0.000 1.191 78 A CA 1.838 53.901 52.037 0.044 0.000 0.623 78 A CB -0.725 18.306 19.000 0.051 0.000 0.826 78 A HN 0.476 nan 8.150 nan 0.000 0.444 79 E N -1.503 118.755 120.200 0.097 0.000 2.110 79 E HA -0.172 4.178 4.350 0.000 0.000 0.193 79 E C 1.786 178.404 176.600 0.029 0.000 0.988 79 E CA 1.338 57.837 56.400 0.165 0.000 0.804 79 E CB -0.408 29.501 29.700 0.348 0.000 0.745 79 E HN 0.672 nan 8.360 nan 0.000 0.458 80 Y N 1.263 121.231 120.300 -0.554 0.000 2.163 80 Y HA -0.098 4.452 4.550 0.000 0.000 0.288 80 Y C 1.803 177.560 175.900 -0.238 0.000 1.136 80 Y CA 1.881 59.382 58.100 -0.999 0.000 1.147 80 Y CB -0.340 37.498 38.460 -1.036 0.000 0.987 80 Y HN 0.074 nan 8.280 nan 0.000 0.509 81 E N -0.263 119.824 120.200 -0.187 0.000 2.015 81 E HA -0.201 4.149 4.350 0.000 0.000 0.191 81 E C 2.056 178.626 176.600 -0.050 0.000 0.991 81 E CA 1.223 57.524 56.400 -0.166 0.000 0.802 81 E CB -0.193 29.439 29.700 -0.112 0.000 0.759 81 E HN 0.420 nan 8.360 nan 0.000 0.447 82 N N 0.256 118.961 118.700 0.007 0.000 2.166 82 N HA -0.109 4.631 4.740 0.000 0.000 0.186 82 N C 1.905 177.446 175.510 0.052 0.000 1.019 82 N CA 1.216 54.287 53.050 0.034 0.000 0.856 82 N CB -0.534 37.982 38.487 0.048 0.000 0.993 82 N HN 0.208 nan 8.380 nan 0.000 0.426 83 G N 1.426 110.311 108.800 0.141 0.000 2.442 83 G HA2 -0.218 3.742 3.960 0.000 0.000 0.219 83 G HA3 -0.218 3.742 3.960 0.000 0.000 0.219 83 G C 1.586 176.376 174.900 -0.183 0.000 1.141 83 G CA 0.487 45.684 45.100 0.162 0.000 0.763 83 G HN 0.243 nan 8.290 nan 0.000 0.554 84 L N 0.561 121.649 121.223 -0.226 0.000 2.093 84 L HA 0.180 4.520 4.340 0.000 0.000 0.208 84 L C 2.635 179.414 176.870 -0.151 0.000 1.085 84 L CA 1.100 55.743 54.840 -0.328 0.000 0.755 84 L CB -0.289 41.655 42.059 -0.192 0.000 0.904 84 L HN 0.259 nan 8.230 nan 0.000 0.435 85 I N -0.423 120.118 120.570 -0.048 0.000 2.286 85 I HA -0.294 3.876 4.170 0.000 0.000 0.248 85 I C 2.350 178.436 176.117 -0.051 0.000 1.115 85 I CA 1.277 62.593 61.300 0.027 0.000 1.392 85 I CB -0.509 37.533 38.000 0.071 0.000 1.065 85 I HN 0.429 nan 8.210 nan 0.000 0.418 86 N N 1.461 120.122 118.700 -0.065 0.000 2.188 86 N HA -0.150 4.590 4.740 0.000 0.000 0.184 86 N C 1.958 177.392 175.510 -0.126 0.000 1.018 86 N CA 1.363 54.372 53.050 -0.067 0.000 0.858 86 N CB 0.028 38.501 38.487 -0.024 0.000 0.989 86 N HN 0.315 nan 8.380 nan 0.000 0.426 87 I N 1.178 121.639 120.570 -0.183 0.000 2.286 87 I HA -0.225 3.945 4.170 0.000 0.000 0.248 87 I C 2.496 178.434 176.117 -0.298 0.000 1.115 87 I CA 0.889 62.061 61.300 -0.213 0.000 1.392 87 I CB -0.323 37.526 38.000 -0.252 0.000 1.065 87 I HN 0.093 nan 8.210 nan 0.000 0.418 88 A N 1.042 123.639 122.820 -0.371 0.000 1.873 88 A HA -0.298 4.022 4.320 0.000 0.000 0.218 88 A C 2.469 179.645 177.584 -0.681 0.000 1.193 88 A CA 2.855 54.493 52.037 -0.666 0.000 0.629 88 A CB -1.401 17.140 19.000 -0.765 0.000 0.826 88 A HN 0.530 nan 8.150 nan 0.000 0.447 89 T N -2.591 111.745 114.554 -0.364 0.000 2.915 89 T HA -0.179 4.171 4.350 0.000 0.000 0.269 89 T C 1.836 176.423 174.700 -0.188 0.000 1.071 89 T CA 1.590 63.558 62.100 -0.220 0.000 1.132 89 T CB -0.391 68.425 68.868 -0.085 0.000 0.878 89 T HN 0.600 nan 8.240 nan 0.000 0.479 90 Q N 0.701 120.385 119.800 -0.194 0.000 2.020 90 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 90 Q C 2.568 178.468 176.000 -0.168 0.000 0.982 90 Q CA 1.953 57.674 55.803 -0.136 0.000 0.838 90 Q CB -0.253 28.419 28.738 -0.110 0.000 0.899 90 Q HN 0.705 nan 8.270 nan 0.000 0.423 91 Q N -0.428 119.189 119.800 -0.305 0.000 2.119 91 Q HA -0.104 4.236 4.340 0.000 0.000 0.201 91 Q C -0.331 175.554 176.000 -0.192 0.000 0.972 91 Q CA 0.941 56.565 55.803 -0.299 0.000 0.847 91 Q CB 0.282 28.756 28.738 -0.440 0.000 0.903 91 Q HN 0.237 nan 8.270 nan 0.000 0.433 92 F N -2.556 117.356 119.950 -0.062 0.000 2.685 92 F HA 0.419 4.946 4.527 0.000 0.000 0.315 92 F C -1.125 174.680 175.800 0.008 0.000 1.126 92 F CA -1.846 56.147 58.000 -0.012 0.000 0.950 92 F CB 0.405 39.417 39.000 0.020 0.000 1.360 92 F HN -0.327 nan 8.300 nan 0.000 0.469 93 D N 1.180 121.771 120.400 0.319 0.000 2.541 93 D HA 0.119 4.759 4.640 0.000 0.000 0.231 93 D C 1.154 177.553 176.300 0.164 0.000 1.163 93 D CA 0.417 54.516 54.000 0.166 0.000 1.077 93 D CB 0.306 41.150 40.800 0.074 0.000 1.110 93 D HN 0.657 nan 8.370 nan 0.000 0.499 94 T N 0.663 115.378 114.554 0.269 0.000 2.918 94 T HA -0.243 4.107 4.350 0.000 0.000 0.271 94 T C 2.030 176.745 174.700 0.024 0.000 1.104 94 T CA 1.600 63.895 62.100 0.325 0.000 1.114 94 T CB 0.017 69.026 68.868 0.235 0.000 0.855 94 T HN 0.644 nan 8.240 nan 0.000 0.518 95 E N 1.692 121.882 120.200 -0.017 0.000 2.241 95 E HA -0.368 3.982 4.350 0.000 0.000 0.244 95 E C 2.284 178.833 176.600 -0.085 0.000 1.070 95 E CA 2.820 59.197 56.400 -0.039 0.000 0.998 95 E CB -1.654 28.021 29.700 -0.042 0.000 0.879 95 E HN 0.765 nan 8.360 nan 0.000 0.501 96 S N 0.472 116.042 115.700 -0.217 0.000 2.368 96 S HA -0.152 4.318 4.470 0.000 0.000 0.225 96 S C 1.214 175.767 174.600 -0.079 0.000 1.030 96 S CA 0.878 58.975 58.200 -0.173 0.000 0.999 96 S CB -0.633 62.453 63.200 -0.191 0.000 0.844 96 S HN 0.723 nan 8.310 nan 0.000 0.459 97 H N 1.249 120.407 119.070 0.147 0.000 2.948 97 H HA 0.269 4.825 4.556 0.000 0.000 0.351 97 H C -0.016 175.434 175.328 0.203 0.000 1.079 97 H CA 0.004 56.174 56.048 0.203 0.000 1.407 97 H CB 0.122 30.076 29.762 0.322 0.000 1.373 97 H HN 0.130 nan 8.280 nan 0.000 0.605 98 V N 4.307 124.419 119.914 0.330 0.000 2.465 98 V HA 0.041 4.161 4.120 0.000 0.000 0.279 98 V C 0.363 176.573 176.094 0.194 0.000 1.045 98 V CA -0.732 61.687 62.300 0.197 0.000 0.938 98 V CB 1.364 33.249 31.823 0.102 0.000 0.986 98 V HN 0.393 nan 8.190 nan 0.000 0.467 99 L N 5.816 127.061 121.223 0.035 0.000 2.264 99 L HA 0.521 4.861 4.340 0.000 0.000 0.289 99 L C -0.148 176.670 176.870 -0.086 0.000 1.044 99 L CA 0.538 55.283 54.840 -0.160 0.000 0.807 99 L CB 0.994 42.890 42.059 -0.272 0.000 1.192 99 L HN 0.742 nan 8.230 nan 0.000 0.425 100 Q N 4.721 124.503 119.800 -0.031 0.000 2.399 100 Q HA 0.623 4.963 4.340 0.000 0.000 0.276 100 Q C -1.435 174.531 176.000 -0.056 0.000 1.098 100 Q CA -0.953 54.832 55.803 -0.030 0.000 0.827 100 Q CB 2.726 31.464 28.738 -0.001 0.000 1.386 100 Q HN 0.599 nan 8.270 nan 0.000 0.443 101 L N 1.743 122.923 121.223 -0.072 0.000 2.317 101 L HA 0.402 4.742 4.340 0.000 0.000 0.281 101 L C -0.360 176.462 176.870 -0.079 0.000 1.024 101 L CA -0.777 54.016 54.840 -0.078 0.000 0.810 101 L CB 1.039 43.052 42.059 -0.077 0.000 1.240 101 L HN 0.718 nan 8.230 nan 0.000 0.427 102 N N 1.688 120.344 118.700 -0.074 0.000 2.738 102 N HA -0.168 4.572 4.740 0.000 0.000 0.249 102 N C 0.712 176.145 175.510 -0.130 0.000 1.047 102 N CA 0.442 53.450 53.050 -0.071 0.000 0.707 102 N CB -0.578 37.880 38.487 -0.048 0.000 0.937 102 N HN 0.602 nan 8.380 nan 0.000 0.545 103 Q N -1.496 118.153 119.800 -0.252 0.000 2.269 103 Q HA 0.067 4.407 4.340 0.000 0.000 0.201 103 Q C 0.857 176.500 176.000 -0.594 0.000 0.946 103 Q CA 1.366 56.862 55.803 -0.512 0.000 0.877 103 Q CB 0.103 28.360 28.738 -0.801 0.000 0.963 103 Q HN 0.736 nan 8.270 nan 0.000 0.472 104 Y N -0.775 119.547 120.300 0.036 0.000 2.526 104 Y HA 0.295 4.845 4.550 0.000 0.000 0.265 104 Y C 0.884 176.778 175.900 -0.009 0.000 1.092 104 Y CA -0.667 57.441 58.100 0.013 0.000 1.277 104 Y CB 0.705 39.151 38.460 -0.022 0.000 1.228 104 Y HN -0.130 nan 8.280 nan 0.000 0.507 105 I N 3.702 124.335 120.570 0.104 0.000 2.396 105 I HA 0.197 4.367 4.170 0.000 0.000 0.289 105 I C -2.265 173.881 176.117 0.048 0.000 1.056 105 I CA -1.863 59.480 61.300 0.071 0.000 1.365 105 I CB 0.603 38.645 38.000 0.069 0.000 1.407 105 I HN -0.165 nan 8.210 nan 0.000 0.509 106 P HA 0.014 nan 4.420 nan 0.000 0.268 106 P C 0.663 177.981 177.300 0.031 0.000 1.204 106 P CA -0.178 62.943 63.100 0.036 0.000 0.768 106 P CB 0.720 32.442 31.700 0.036 0.000 0.842 107 E N 3.525 123.738 120.200 0.023 0.000 2.097 107 E HA -0.268 4.082 4.350 0.000 0.000 0.196 107 E C 1.011 177.626 176.600 0.025 0.000 1.000 107 E CA 1.409 57.822 56.400 0.022 0.000 0.804 107 E CB 0.003 29.712 29.700 0.014 0.000 0.740 107 E HN 0.326 nan 8.360 nan 0.000 0.454 108 K N 0.152 120.565 120.400 0.023 0.000 2.148 108 K HA -0.151 4.169 4.320 0.000 0.000 0.204 108 K C 2.297 178.912 176.600 0.026 0.000 1.050 108 K CA 0.901 57.202 56.287 0.022 0.000 0.942 108 K CB -0.232 32.279 32.500 0.019 0.000 0.724 108 K HN 0.206 nan 8.250 nan 0.000 0.446 109 L N 1.631 122.872 121.223 0.030 0.000 2.072 109 L HA -0.052 4.288 4.340 0.000 0.000 0.205 109 L C 2.028 178.922 176.870 0.040 0.000 1.079 109 L CA 1.261 56.121 54.840 0.034 0.000 0.752 109 L CB -0.199 41.882 42.059 0.038 0.000 0.906 109 L HN 0.056 nan 8.230 nan 0.000 0.436 110 I N -0.445 120.151 120.570 0.044 0.000 2.142 110 I HA -0.294 3.876 4.170 0.000 0.000 0.240 110 I C 2.079 178.222 176.117 0.043 0.000 1.078 110 I CA 1.428 62.758 61.300 0.051 0.000 1.343 110 I CB -0.517 37.515 38.000 0.054 0.000 1.046 110 I HN 0.247 nan 8.210 nan 0.000 0.405 111 D N 0.686 121.107 120.400 0.034 0.000 2.133 111 D HA -0.267 4.373 4.640 0.000 0.000 0.192 111 D C 2.036 178.351 176.300 0.026 0.000 1.001 111 D CA 1.465 55.482 54.000 0.028 0.000 0.844 111 D CB -0.206 40.608 40.800 0.023 0.000 0.944 111 D HN 0.350 nan 8.370 nan 0.000 0.447 112 E N -0.361 119.855 120.200 0.026 0.000 2.038 112 E HA -0.143 4.207 4.350 0.000 0.000 0.195 112 E C 2.128 178.743 176.600 0.025 0.000 1.000 112 E CA 0.734 57.147 56.400 0.023 0.000 0.803 112 E CB -0.076 29.638 29.700 0.023 0.000 0.750 112 E HN 0.247 nan 8.360 nan 0.000 0.448 113 L N -0.273 120.970 121.223 0.032 0.000 2.418 113 L HA -0.054 4.286 4.340 0.000 0.000 0.218 113 L C 1.837 178.728 176.870 0.034 0.000 1.125 113 L CA 0.088 54.949 54.840 0.034 0.000 0.835 113 L CB 0.364 42.450 42.059 0.045 0.000 0.953 113 L HN 0.084 nan 8.230 nan 0.000 0.454 114 V N -1.348 118.588 119.914 0.035 0.000 2.854 114 V HA 0.178 4.298 4.120 0.000 0.000 0.236 114 V C 2.105 178.213 176.094 0.023 0.000 1.157 114 V CA 1.115 63.435 62.300 0.034 0.000 1.187 114 V CB 0.313 32.164 31.823 0.046 0.000 0.949 114 V HN 0.263 nan 8.190 nan 0.000 0.488 115 A N -0.576 122.258 122.820 0.022 0.000 2.195 115 A HA 0.112 4.432 4.320 0.000 0.000 0.210 115 A C 1.874 179.466 177.584 0.013 0.000 1.165 115 A CA 0.561 52.608 52.037 0.017 0.000 0.806 115 A CB -0.051 18.960 19.000 0.018 0.000 0.847 115 A HN 0.459 nan 8.150 nan 0.000 0.482 116 K N -0.250 120.158 120.400 0.013 0.000 2.353 116 K HA 0.222 4.542 4.320 0.000 0.000 0.195 116 K C -0.448 176.157 176.600 0.008 0.000 1.031 116 K CA -0.003 56.290 56.287 0.011 0.000 1.079 116 K CB 0.850 33.357 32.500 0.012 0.000 0.857 116 K HN 0.222 nan 8.250 nan 0.000 0.535 117 V N 3.192 123.111 119.914 0.009 0.000 2.470 117 V HA -0.011 4.109 4.120 0.000 0.000 0.276 117 V C 1.347 177.442 176.094 0.003 0.000 1.040 117 V CA 0.121 62.425 62.300 0.006 0.000 1.008 117 V CB 1.031 32.858 31.823 0.006 0.000 0.990 117 V HN 0.194 nan 8.190 nan 0.000 0.477 118 E N 3.907 124.108 120.200 0.001 0.000 2.118 118 E HA -0.127 4.223 4.350 0.000 0.000 0.195 118 E C 1.101 177.699 176.600 -0.003 0.000 0.992 118 E CA 1.535 57.934 56.400 -0.001 0.000 0.804 118 E CB 0.144 29.843 29.700 -0.001 0.000 0.741 118 E HN 0.775 nan 8.360 nan 0.000 0.458 119 A N 2.373 125.190 122.820 -0.004 0.000 3.105 119 A HA 0.344 4.664 4.320 0.000 0.000 0.336 119 A C -2.377 175.201 177.584 -0.009 0.000 1.042 119 A CA -1.190 50.843 52.037 -0.008 0.000 0.851 119 A CB 0.284 19.279 19.000 -0.009 0.000 1.068 119 A HN -0.078 nan 8.150 nan 0.000 0.477 120 P HA 0.416 nan 4.420 nan 0.000 0.277 120 P C 0.427 177.717 177.300 -0.016 0.000 1.240 120 P CA -0.169 62.926 63.100 -0.008 0.000 0.798 120 P CB 1.953 33.650 31.700 -0.005 0.000 0.979 121 V N 0.670 120.574 119.914 -0.016 0.000 3.090 121 V HA 0.053 4.173 4.120 0.000 0.000 0.237 121 V C 1.037 177.116 176.094 -0.025 0.000 1.209 121 V CA 0.194 62.478 62.300 -0.027 0.000 1.209 121 V CB -0.282 31.524 31.823 -0.029 0.000 0.971 121 V HN 0.356 nan 8.190 nan 0.000 0.477 122 L N 1.903 123.122 121.223 -0.007 0.000 2.367 122 L HA 0.323 4.663 4.340 0.000 0.000 0.275 122 L C 1.131 178.006 176.870 0.008 0.000 1.129 122 L CA 1.461 56.307 54.840 0.009 0.000 0.839 122 L CB 1.254 43.332 42.059 0.033 0.000 1.133 122 L HN 0.383 nan 8.230 nan 0.000 0.453 123 T N 0.177 114.732 114.554 0.001 0.000 2.975 123 T HA 0.430 4.780 4.350 0.000 0.000 0.261 123 T C 0.483 175.194 174.700 0.017 0.000 0.984 123 T CA -0.299 61.798 62.100 -0.006 0.000 0.911 123 T CB -0.083 68.763 68.868 -0.038 0.000 1.127 123 T HN 0.543 nan 8.240 nan 0.000 0.514 124 N N -0.029 118.704 118.700 0.054 0.000 3.265 124 N HA 0.458 5.198 4.740 0.000 0.000 0.235 124 N C -2.131 173.520 175.510 0.234 0.000 1.343 124 N CA -0.495 52.639 53.050 0.140 0.000 0.904 124 N CB 1.903 40.505 38.487 0.191 0.000 1.492 124 N HN 0.202 nan 8.380 nan 0.000 0.504 125 I N 2.057 122.767 120.570 0.233 0.000 2.499 125 I HA 0.490 4.660 4.170 0.000 0.000 0.288 125 I C -0.153 176.060 176.117 0.159 0.000 1.048 125 I CA -0.770 60.667 61.300 0.229 0.000 1.062 125 I CB 2.042 40.142 38.000 0.166 0.000 1.238 125 I HN 0.404 nan 8.210 nan 0.000 0.426 126 I N 2.281 122.907 120.570 0.092 0.000 2.603 126 I HA 0.660 4.830 4.170 0.000 0.000 0.300 126 I C -0.910 175.189 176.117 -0.029 0.000 1.017 126 I CA -0.427 60.838 61.300 -0.058 0.000 1.098 126 I CB 2.272 40.085 38.000 -0.311 0.000 1.279 126 I HN 0.649 nan 8.210 nan 0.000 0.437 127 E N 5.199 125.378 120.200 -0.036 0.000 2.185 127 E HA 0.366 4.716 4.350 0.000 0.000 0.261 127 E C -1.457 175.119 176.600 -0.040 0.000 0.879 127 E CA -0.604 55.785 56.400 -0.018 0.000 0.756 127 E CB 1.739 31.441 29.700 0.004 0.000 1.152 127 E HN 0.725 nan 8.360 nan 0.000 0.416 128 Q N 3.535 123.321 119.800 -0.022 0.000 2.348 128 Q HA 0.296 4.636 4.340 0.000 0.000 0.265 128 Q C -1.298 174.690 176.000 -0.021 0.000 0.998 128 Q CA -0.730 55.039 55.803 -0.057 0.000 0.831 128 Q CB 1.825 30.553 28.738 -0.015 0.000 1.251 128 Q HN 0.459 nan 8.270 nan 0.000 0.456 129 D N 2.726 123.061 120.400 -0.108 0.000 2.303 129 D HA 0.240 4.880 4.640 0.000 0.000 0.236 129 D C -0.926 175.266 176.300 -0.180 0.000 1.068 129 D CA -0.229 53.745 54.000 -0.045 0.000 0.830 129 D CB 1.138 41.974 40.800 0.060 0.000 1.109 129 D HN 0.379 nan 8.370 nan 0.000 0.496 130 Y N 1.169 121.390 120.300 -0.132 0.000 2.331 130 Y HA 0.368 4.918 4.550 0.000 0.000 0.338 130 Y C -0.255 175.441 175.900 -0.341 0.000 0.992 130 Y CA -0.846 57.219 58.100 -0.058 0.000 1.121 130 Y CB 1.014 39.490 38.460 0.027 0.000 1.184 130 Y HN 0.187 nan 8.280 nan 0.000 0.469 131 F N 1.736 121.736 119.950 0.083 0.000 2.444 131 F HA 0.779 5.306 4.527 0.000 0.000 0.342 131 F C 0.615 176.498 175.800 0.139 0.000 1.121 131 F CA -0.836 57.191 58.000 0.044 0.000 0.997 131 F CB 1.746 40.772 39.000 0.045 0.000 1.130 131 F HN 0.576 nan 8.300 nan 0.000 0.454 132 G N 0.391 109.343 108.800 0.252 0.000 3.021 132 G HA2 0.789 4.749 3.960 0.000 0.000 0.290 132 G HA3 0.789 4.749 3.960 0.000 0.000 0.290 132 G C -1.419 173.574 174.900 0.155 0.000 1.291 132 G CA -0.376 44.943 45.100 0.365 0.000 0.834 132 G HN 0.698 nan 8.290 nan 0.000 0.564 138 E N 0.104 120.315 120.200 0.019 0.000 2.470 138 E HA 0.191 4.541 4.350 0.000 0.000 0.287 138 E C -1.727 174.900 176.600 0.045 0.000 1.126 138 E CA -0.494 55.922 56.400 0.026 0.000 0.902 138 E CB 0.479 30.189 29.700 0.017 0.000 1.196 138 E HN 0.269 nan 8.360 nan 0.000 0.430 139 L N 3.325 124.582 121.223 0.057 0.000 2.660 139 L HA 0.049 4.389 4.340 0.000 0.000 0.272 139 L C 0.592 177.550 176.870 0.148 0.000 1.194 139 L CA 0.934 55.836 54.840 0.103 0.000 0.945 139 L CB -0.158 41.955 42.059 0.089 0.000 1.212 139 L HN 0.585 nan 8.230 nan 0.000 0.490 140 S N 3.648 119.464 115.700 0.193 0.000 2.794 140 S HA 0.604 5.074 4.470 0.000 0.000 0.299 140 S C -0.811 173.907 174.600 0.197 0.000 1.179 140 S CA -1.080 57.270 58.200 0.249 0.000 0.838 140 S CB 1.395 64.652 63.200 0.096 0.000 1.206 140 S HN 0.328 nan 8.310 nan 0.000 0.523 141 L N 1.732 122.946 121.223 -0.015 0.000 2.380 141 L HA 0.562 4.902 4.340 0.000 0.000 0.273 141 L C 0.777 177.445 176.870 -0.338 0.000 1.138 141 L CA 0.789 55.365 54.840 -0.441 0.000 0.832 141 L CB 0.998 42.798 42.059 -0.432 0.000 1.124 141 L HN 0.842 nan 8.230 nan 0.000 0.454 142 S N 2.311 117.755 115.700 -0.426 0.000 2.527 142 S HA 0.570 5.040 4.470 0.000 0.000 0.227 142 S C 0.367 174.745 174.600 -0.370 0.000 1.059 142 S CA 0.275 58.186 58.200 -0.482 0.000 0.919 142 S CB 0.603 63.264 63.200 -0.898 0.000 0.805 142 S HN 0.955 nan 8.310 nan 0.000 0.500 143 G N 0.580 109.254 108.800 -0.211 0.000 2.556 143 G HA2 0.505 4.465 3.960 0.000 0.000 0.294 143 G HA3 0.505 4.465 3.960 0.000 0.000 0.294 143 G C -1.473 173.494 174.900 0.111 0.000 1.516 143 G CA -0.530 44.584 45.100 0.024 0.000 0.824 143 G HN 0.073 nan 8.290 nan 0.000 0.535 147 G N 6.933 115.845 108.800 0.188 0.000 2.327 147 G HA2 0.666 4.626 3.960 0.000 0.000 0.302 147 G HA3 0.666 4.626 3.960 0.000 0.000 0.302 147 G C -0.661 174.548 174.900 0.514 0.000 1.113 147 G CA -0.370 44.977 45.100 0.411 0.000 0.921 147 G HN 0.437 nan 8.290 nan 0.000 0.425 148 L N 2.687 124.220 121.223 0.516 0.000 2.265 148 L HA 0.539 4.879 4.340 0.000 0.000 0.289 148 L C 0.923 177.961 176.870 0.280 0.000 1.033 148 L CA -0.684 54.382 54.840 0.377 0.000 0.814 148 L CB 1.395 43.639 42.059 0.309 0.000 1.203 148 L HN 0.595 nan 8.230 nan 0.000 0.423 152 S N 1.855 117.496 115.700 -0.098 0.000 2.419 152 S HA -0.069 4.401 4.470 0.000 0.000 0.233 152 S C 1.620 176.171 174.600 -0.083 0.000 1.016 152 S CA 1.398 59.539 58.200 -0.100 0.000 0.974 152 S CB -0.870 62.279 63.200 -0.085 0.000 0.786 152 S HN 0.928 nan 8.310 nan 0.000 0.492 153 S N 1.495 117.154 115.700 -0.068 0.000 2.436 153 S HA 0.156 4.626 4.470 0.000 0.000 0.228 153 S C 1.069 175.633 174.600 -0.059 0.000 1.014 153 S CA 0.367 58.533 58.200 -0.057 0.000 0.950 153 S CB -0.673 62.500 63.200 -0.046 0.000 0.784 153 S HN 0.666 nan 8.310 nan 0.000 0.504 154 V N 1.182 121.055 119.914 -0.068 0.000 3.170 154 V HA 0.671 4.791 4.120 0.000 0.000 0.309 154 V C 0.360 176.407 176.094 -0.079 0.000 1.071 154 V CA -1.057 61.202 62.300 -0.068 0.000 1.063 154 V CB 1.123 32.904 31.823 -0.070 0.000 1.123 154 V HN 0.319 nan 8.190 nan 0.000 0.464 155 S N 1.487 117.142 115.700 -0.074 0.000 2.645 155 S HA 0.302 4.772 4.470 0.000 0.000 0.266 155 S C 0.781 175.321 174.600 -0.100 0.000 1.258 155 S CA -0.296 57.856 58.200 -0.079 0.000 0.990 155 S CB 0.711 63.872 63.200 -0.065 0.000 0.967 155 S HN 0.796 nan 8.310 nan 0.000 0.556 156 N N 1.307 119.944 118.700 -0.106 0.000 2.205 156 N HA -0.115 4.625 4.740 0.000 0.000 0.186 156 N C 1.427 176.848 175.510 -0.148 0.000 1.015 156 N CA 1.587 54.557 53.050 -0.132 0.000 0.862 156 N CB -0.613 37.804 38.487 -0.116 0.000 0.986 156 N HN 0.717 nan 8.380 nan 0.000 0.429 157 E N 1.000 121.134 120.200 -0.111 0.000 2.047 157 E HA -0.081 4.269 4.350 0.000 0.000 0.191 157 E C 1.849 178.385 176.600 -0.106 0.000 0.987 157 E CA 0.881 57.219 56.400 -0.103 0.000 0.799 157 E CB -0.146 29.516 29.700 -0.063 0.000 0.752 157 E HN 0.474 nan 8.360 nan 0.000 0.449 158 E N 0.867 121.014 120.200 -0.088 0.000 2.110 158 E HA -0.076 4.274 4.350 0.000 0.000 0.193 158 E C 0.891 177.429 176.600 -0.104 0.000 0.988 158 E CA 0.613 56.966 56.400 -0.078 0.000 0.804 158 E CB -0.172 29.491 29.700 -0.063 0.000 0.745 158 E HN 0.223 nan 8.360 nan 0.000 0.458 162 K N 1.993 122.376 120.400 -0.028 0.000 2.097 162 K HA 0.195 4.515 4.320 0.000 0.000 0.206 162 K C 1.874 178.487 176.600 0.023 0.000 1.049 162 K CA 2.296 58.578 56.287 -0.008 0.000 0.933 162 K CB -1.325 31.159 32.500 -0.026 0.000 0.717 162 K HN 0.451 nan 8.250 nan 0.000 0.442 163 G N -0.587 108.218 108.800 0.008 0.000 2.476 163 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 163 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 163 G C 1.527 176.602 174.900 0.291 0.000 1.164 163 G CA 1.664 46.841 45.100 0.128 0.000 0.768 163 G HN 0.412 nan 8.290 nan 0.000 0.560 164 T N 0.231 114.976 114.554 0.317 0.000 2.701 164 T HA -0.071 4.279 4.350 0.000 0.000 0.263 164 T C 2.104 176.826 174.700 0.038 0.000 1.040 164 T CA 1.524 63.753 62.100 0.215 0.000 1.147 164 T CB -0.235 68.771 68.868 0.230 0.000 0.865 164 T HN 0.594 nan 8.240 nan 0.000 0.426 165 E N 0.635 120.859 120.200 0.040 0.000 2.033 165 E HA -0.180 4.170 4.350 0.000 0.000 0.199 165 E C 2.205 178.794 176.600 -0.019 0.000 1.011 165 E CA 1.634 58.037 56.400 0.006 0.000 0.815 165 E CB -0.284 29.424 29.700 0.014 0.000 0.755 165 E HN 0.237 nan 8.360 nan 0.000 0.451 166 V N 1.202 121.112 119.914 -0.007 0.000 2.332 166 V HA -0.296 3.824 4.120 0.000 0.000 0.248 166 V C 2.501 178.542 176.094 -0.088 0.000 1.055 166 V CA 1.959 64.253 62.300 -0.010 0.000 1.038 166 V CB -0.886 30.960 31.823 0.038 0.000 0.651 166 V HN 0.527 nan 8.190 nan 0.000 0.450 167 A N -0.553 122.119 122.820 -0.248 0.000 1.933 167 A HA -0.219 4.101 4.320 0.000 0.000 0.218 167 A C 2.290 179.629 177.584 -0.409 0.000 1.175 167 A CA 1.798 53.405 52.037 -0.717 0.000 0.628 167 A CB -0.423 17.786 19.000 -1.317 0.000 0.814 167 A HN 0.536 nan 8.150 nan 0.000 0.444 168 K N -0.602 119.663 120.400 -0.224 0.000 2.103 168 K HA -0.200 4.120 4.320 0.000 0.000 0.207 168 K C 2.296 178.863 176.600 -0.054 0.000 1.048 168 K CA 1.737 57.956 56.287 -0.113 0.000 0.930 168 K CB -0.184 32.273 32.500 -0.072 0.000 0.716 168 K HN 0.619 nan 8.250 nan 0.000 0.444 169 Q N 0.506 120.281 119.800 -0.042 0.000 2.079 169 Q HA -0.061 4.279 4.340 0.000 0.000 0.200 169 Q C 2.176 178.187 176.000 0.020 0.000 0.974 169 Q CA 0.991 56.791 55.803 -0.005 0.000 0.840 169 Q CB 0.020 28.761 28.738 0.004 0.000 0.898 169 Q HN 0.279 nan 8.270 nan 0.000 0.430 170 L N 0.039 121.289 121.223 0.044 0.000 2.056 170 L HA -0.181 4.159 4.340 0.000 0.000 0.207 170 L C 2.252 179.186 176.870 0.106 0.000 1.078 170 L CA 0.850 55.761 54.840 0.117 0.000 0.749 170 L CB -0.417 41.803 42.059 0.269 0.000 0.901 170 L HN 0.240 nan 8.230 nan 0.000 0.433 171 I N 0.319 120.965 120.570 0.127 0.000 2.151 171 I HA -0.358 3.812 4.170 0.000 0.000 0.243 171 I C 2.688 178.808 176.117 0.005 0.000 1.080 171 I CA 1.833 63.181 61.300 0.082 0.000 1.339 171 I CB -0.305 37.743 38.000 0.079 0.000 1.039 171 I HN 0.351 nan 8.210 nan 0.000 0.409 172 E N 1.278 121.483 120.200 0.008 0.000 2.070 172 E HA -0.290 4.060 4.350 0.000 0.000 0.197 172 E C 2.113 178.710 176.600 -0.006 0.000 1.004 172 E CA 1.843 58.244 56.400 0.002 0.000 0.805 172 E CB -0.130 29.572 29.700 0.004 0.000 0.744 172 E HN 0.497 nan 8.360 nan 0.000 0.451 173 A N 0.720 123.538 122.820 -0.003 0.000 1.874 173 A HA -0.012 4.308 4.320 0.000 0.000 0.214 173 A C 2.250 179.810 177.584 -0.040 0.000 1.189 173 A CA 1.090 53.125 52.037 -0.003 0.000 0.615 173 A CB -0.548 18.463 19.000 0.019 0.000 0.830 173 A HN 0.357 nan 8.150 nan 0.000 0.443 174 I N 0.606 121.113 120.570 -0.105 0.000 2.399 174 I HA -0.286 3.884 4.170 0.000 0.000 0.254 174 I C 1.903 177.785 176.117 -0.392 0.000 1.146 174 I CA 1.127 62.248 61.300 -0.299 0.000 1.412 174 I CB -0.386 37.324 38.000 -0.484 0.000 1.076 174 I HN 0.396 nan 8.210 nan 0.000 0.432 175 N N 0.676 119.261 118.700 -0.192 0.000 2.416 175 N HA -0.081 4.659 4.740 0.000 0.000 0.177 175 N C 1.582 177.117 175.510 0.041 0.000 1.036 175 N CA 0.712 53.754 53.050 -0.013 0.000 0.901 175 N CB 0.123 38.633 38.487 0.039 0.000 0.976 175 N HN 0.439 nan 8.380 nan 0.000 0.444 176 K N 0.658 121.066 120.400 0.013 0.000 2.296 176 K HA 0.020 4.340 4.320 0.000 0.000 0.200 176 K C 0.662 177.292 176.600 0.050 0.000 1.048 176 K CA 0.026 56.333 56.287 0.033 0.000 0.966 176 K CB 0.086 32.601 32.500 0.025 0.000 0.754 176 K HN 0.032 nan 8.250 nan 0.000 0.466 177 N N 2.138 120.871 118.700 0.056 0.000 2.416 177 N HA -0.064 4.676 4.740 0.000 0.000 0.265 177 N C -0.268 175.311 175.510 0.116 0.000 1.195 177 N CA 0.360 53.470 53.050 0.100 0.000 0.943 177 N CB 0.967 39.541 38.487 0.145 0.000 1.115 177 N HN 0.014 nan 8.380 nan 0.000 0.481 178 D N 2.995 123.455 120.400 0.099 0.000 2.264 178 D HA -0.070 4.570 4.640 0.000 0.000 0.208 178 D C 1.228 177.578 176.300 0.084 0.000 0.966 178 D CA 0.992 55.040 54.000 0.079 0.000 0.864 178 D CB 0.337 41.173 40.800 0.059 0.000 0.933 178 D HN 0.563 nan 8.370 nan 0.000 0.499 179 K N -0.283 120.199 120.400 0.137 0.000 2.362 179 K HA -0.111 4.210 4.320 0.000 0.000 0.200 179 K C 0.412 177.078 176.600 0.110 0.000 1.046 179 K CA 0.042 56.434 56.287 0.175 0.000 0.952 179 K CB 0.012 32.695 32.500 0.305 0.000 0.753 179 K HN 0.250 nan 8.250 nan 0.000 0.466 180 Y N 2.700 122.890 120.300 -0.183 0.000 2.359 180 Y HA 0.009 4.559 4.550 0.000 0.000 0.334 180 Y C 0.657 176.402 175.900 -0.258 0.000 1.058 180 Y CA -1.043 56.756 58.100 -0.502 0.000 1.244 180 Y CB 0.394 38.422 38.460 -0.720 0.000 1.187 180 Y HN 0.035 nan 8.280 nan 0.000 0.510 181 N N 4.629 122.853 118.700 -0.793 0.000 2.362 181 N HA -0.029 4.711 4.740 0.000 0.000 0.204 181 N C -0.443 174.621 175.510 -0.743 0.000 1.166 181 N CA 0.144 52.844 53.050 -0.584 0.000 0.831 181 N CB -0.162 38.131 38.487 -0.323 0.000 1.008 181 N HN 0.681 nan 8.380 nan 0.000 0.472 182 K N -1.431 118.117 120.400 -1.420 0.000 3.281 182 K HA -0.148 4.172 4.320 0.000 0.000 0.295 182 K C -0.504 175.820 176.600 -0.460 0.000 1.233 182 K CA 0.346 56.140 56.287 -0.822 0.000 0.866 182 K CB -2.866 29.456 32.500 -0.297 0.000 1.265 182 K HN 0.353 nan 8.250 nan 0.000 0.482 183 S N 2.037 117.401 115.700 -0.561 0.000 2.566 183 S HA 0.133 4.603 4.470 0.000 0.000 0.280 183 S C -1.788 172.806 174.600 -0.011 0.000 1.343 183 S CA -0.641 57.431 58.200 -0.213 0.000 1.036 183 S CB 0.468 63.547 63.200 -0.201 0.000 0.866 183 S HN 0.118 nan 8.310 nan 0.000 0.526 184 P HA 0.118 nan 4.420 nan 0.000 0.265 184 P C -0.823 176.494 177.300 0.028 0.000 1.187 184 P CA 0.387 63.502 63.100 0.024 0.000 0.766 184 P CB 0.183 31.897 31.700 0.024 0.000 0.820 185 I N 1.797 122.360 120.570 -0.010 0.000 2.465 185 I HA 0.308 4.478 4.170 0.000 0.000 0.291 185 I C 0.160 176.146 176.117 -0.218 0.000 1.014 185 I CA -0.422 60.789 61.300 -0.149 0.000 1.093 185 I CB 2.162 40.040 38.000 -0.203 0.000 1.267 185 I HN 0.137 nan 8.210 nan 0.000 0.431 186 T N 5.755 120.123 114.554 -0.310 0.000 2.840 186 T HA 0.530 4.880 4.350 0.000 0.000 0.287 186 T C -0.633 173.899 174.700 -0.281 0.000 0.991 186 T CA -0.367 61.612 62.100 -0.202 0.000 0.964 186 T CB 0.598 69.395 68.868 -0.118 0.000 0.954 186 T HN 0.108 nan 8.240 nan 0.000 0.438 187 F N 2.149 122.132 119.950 0.054 0.000 2.404 187 F HA 0.699 5.226 4.527 -0.000 0.000 0.339 187 F C 0.636 176.621 175.800 0.309 0.000 1.105 187 F CA -0.778 57.326 58.000 0.173 0.000 1.087 187 F CB 1.174 40.286 39.000 0.186 0.000 1.143 187 F HN 0.597 nan 8.300 nan 0.000 0.491 188 A N 4.118 127.238 122.820 0.501 0.000 2.386 188 A HA 0.807 5.127 4.320 0.000 0.000 0.311 188 A C -0.937 177.022 177.584 0.625 0.000 1.068 188 A CA -0.679 51.668 52.037 0.516 0.000 0.743 188 A CB 0.908 20.044 19.000 0.228 0.000 1.258 188 A HN 0.733 nan 8.150 nan 0.000 0.429 189 I N 1.852 122.720 120.570 0.497 0.000 2.315 189 I HA 0.237 4.407 4.170 0.000 0.000 0.291 189 I C -0.902 175.319 176.117 0.173 0.000 1.006 189 I CA -0.164 61.287 61.300 0.251 0.000 1.265 189 I CB 1.012 38.954 38.000 -0.097 0.000 1.387 189 I HN 0.637 nan 8.210 nan 0.000 0.475 190 F N 7.613 127.445 119.950 -0.196 0.000 2.350 190 F HA 0.353 4.880 4.527 0.000 0.000 0.365 190 F C 0.301 175.893 175.800 -0.347 0.000 1.122 190 F CA -0.849 56.792 58.000 -0.599 0.000 1.139 190 F CB 0.514 39.107 39.000 -0.678 0.000 1.220 190 F HN 0.257 nan 8.300 nan 0.000 0.499 191 K N 5.470 125.478 120.400 -0.654 0.000 2.284 191 K HA 0.226 4.546 4.320 0.000 0.000 0.287 191 K C -0.490 175.732 176.600 -0.630 0.000 1.081 191 K CA -0.134 55.861 56.287 -0.485 0.000 0.910 191 K CB 0.411 32.713 32.500 -0.331 0.000 1.088 191 K HN 0.679 nan 8.250 nan 0.000 0.478 192 Q N 2.457 121.988 119.800 -0.448 0.000 2.299 192 Q HA 0.173 4.513 4.340 0.000 0.000 0.246 192 Q C -0.235 175.614 176.000 -0.250 0.000 0.935 192 Q CA -0.540 55.040 55.803 -0.371 0.000 0.887 192 Q CB 1.138 29.752 28.738 -0.207 0.000 1.223 192 Q HN 0.533 nan 8.270 nan 0.000 0.439 193 E N 0.646 120.727 120.200 -0.199 0.000 2.250 193 E HA 0.251 4.601 4.350 0.000 0.000 0.265 193 E C -0.454 176.094 176.600 -0.088 0.000 1.033 193 E CA -0.294 56.028 56.400 -0.131 0.000 0.888 193 E CB 1.676 31.311 29.700 -0.110 0.000 1.151 193 E HN 0.660 nan 8.360 nan 0.000 0.412 194 S N -0.865 114.794 115.700 -0.067 0.000 2.693 194 S HA 0.140 4.610 4.470 0.000 0.000 0.276 194 S C 1.185 175.765 174.600 -0.034 0.000 1.192 194 S CA 0.051 58.221 58.200 -0.050 0.000 0.994 194 S CB 0.929 64.102 63.200 -0.046 0.000 1.012 194 S HN 0.522 nan 8.310 nan 0.000 0.550 195 T N -1.003 113.535 114.554 -0.027 0.000 2.977 195 T HA -0.071 4.279 4.350 0.000 0.000 0.271 195 T C 1.470 176.161 174.700 -0.014 0.000 1.105 195 T CA 1.162 63.251 62.100 -0.019 0.000 1.116 195 T CB -0.849 68.008 68.868 -0.019 0.000 0.878 195 T HN 0.844 nan 8.240 nan 0.000 0.509 196 S N 0.004 115.695 115.700 -0.014 0.000 2.557 196 S HA 0.348 4.818 4.470 0.000 0.000 0.223 196 S C 0.658 175.257 174.600 -0.002 0.000 0.969 196 S CA -0.547 57.648 58.200 -0.007 0.000 0.927 196 S CB 0.070 63.265 63.200 -0.009 0.000 0.806 196 S HN 0.406 nan 8.310 nan 0.000 0.489 197 S N 0.876 116.572 115.700 -0.008 0.000 2.525 197 S HA 0.522 4.992 4.470 0.000 0.000 0.278 197 S C 0.863 175.472 174.600 0.014 0.000 1.234 197 S CA -0.826 57.369 58.200 -0.008 0.000 1.058 197 S CB 0.556 63.739 63.200 -0.028 0.000 0.983 197 S HN 0.443 nan 8.310 nan 0.000 0.495 198 L N 3.383 124.620 121.223 0.022 0.000 2.291 198 L HA 0.076 4.416 4.340 0.000 0.000 0.214 198 L C 1.031 177.916 176.870 0.024 0.000 1.120 198 L CA 0.641 55.514 54.840 0.054 0.000 0.799 198 L CB -0.311 41.768 42.059 0.033 0.000 0.925 198 L HN 0.580 nan 8.230 nan 0.000 0.446 199 K N 1.391 121.783 120.400 -0.014 0.000 2.258 199 K HA 0.147 4.467 4.320 0.000 0.000 0.264 199 K C -0.492 176.092 176.600 -0.026 0.000 1.007 199 K CA -0.219 56.048 56.287 -0.033 0.000 0.941 199 K CB 0.370 32.835 32.500 -0.058 0.000 0.966 199 K HN 0.119 nan 8.250 nan 0.000 0.480 200 N N -0.172 118.514 118.700 -0.023 0.000 2.524 200 N HA 0.157 4.897 4.740 0.000 0.000 0.283 200 N C 0.189 175.643 175.510 -0.094 0.000 1.142 200 N CA -0.497 52.548 53.050 -0.008 0.000 0.984 200 N CB 0.990 39.505 38.487 0.047 0.000 1.155 200 N HN 0.635 nan 8.380 nan 0.000 0.467 201 G N -0.202 108.502 108.800 -0.161 0.000 2.690 201 G HA2 0.297 4.257 3.960 0.000 0.000 0.239 201 G HA3 0.297 4.257 3.960 0.000 0.000 0.239 201 G C -0.252 174.268 174.900 -0.633 0.000 1.233 201 G CA 0.201 44.955 45.100 -0.578 0.000 0.847 201 G HN 0.408 nan 8.290 nan 0.000 0.588 202 T N -0.892 113.109 114.554 -0.922 0.000 2.853 202 T HA 0.450 4.800 4.350 0.000 0.000 0.311 202 T C -1.522 172.950 174.700 -0.379 0.000 1.307 202 T CA -0.562 61.316 62.100 -0.370 0.000 1.019 202 T CB 0.862 69.649 68.868 -0.135 0.000 1.264 202 T HN 0.320 nan 8.240 nan 0.000 0.497 203 Y N 2.927 123.291 120.300 0.106 0.000 2.335 203 Y HA 0.369 4.919 4.550 -0.000 0.000 0.331 203 Y C 1.434 177.360 175.900 0.045 0.000 1.094 203 Y CA -0.161 58.026 58.100 0.146 0.000 1.253 203 Y CB 0.653 39.248 38.460 0.225 0.000 1.203 203 Y HN 0.558 nan 8.280 nan 0.000 0.508 204 I N -0.261 120.401 120.570 0.153 0.000 4.244 204 I HA 0.670 4.840 4.170 0.000 0.000 0.318 204 I C 0.501 176.668 176.117 0.083 0.000 1.282 204 I CA -0.065 61.267 61.300 0.053 0.000 1.276 204 I CB 0.591 38.555 38.000 -0.061 0.000 1.183 204 I HN 0.393 nan 8.210 nan 0.000 0.431 205 A N 0.890 123.798 122.820 0.146 0.000 2.594 205 A HA 0.805 5.125 4.320 0.000 0.000 0.295 205 A C -0.670 177.160 177.584 0.411 0.000 1.071 205 A CA 0.013 52.187 52.037 0.228 0.000 0.685 205 A CB 1.240 20.317 19.000 0.127 0.000 1.285 205 A HN 0.311 nan 8.150 nan 0.000 0.405 206 S N 0.057 116.027 115.700 0.451 0.000 2.568 206 S HA 0.934 5.404 4.470 0.000 0.000 0.293 206 S C -0.453 174.348 174.600 0.336 0.000 1.089 206 S CA -0.076 58.389 58.200 0.440 0.000 0.945 206 S CB 1.894 65.210 63.200 0.195 0.000 1.077 206 S HN 2.375 nan 8.310 nan 0.000 0.485 207 A N 1.483 124.347 122.820 0.073 0.000 2.422 207 A HA 0.868 5.188 4.320 0.000 0.000 0.302 207 A C -0.131 177.411 177.584 -0.071 0.000 1.041 207 A CA -0.567 51.312 52.037 -0.262 0.000 0.708 207 A CB 1.514 19.888 19.000 -1.042 0.000 1.257 207 A HN 1.531 nan 8.150 nan 0.000 0.414 208 T N -1.044 113.472 114.554 -0.063 0.000 2.887 208 T HA 0.680 5.030 4.350 0.000 0.000 0.288 208 T C -0.748 173.955 174.700 0.004 0.000 1.021 208 T CA -0.629 61.467 62.100 -0.007 0.000 1.000 208 T CB 1.306 70.164 68.868 -0.018 0.000 1.034 208 T HN 0.776 nan 8.240 nan 0.000 0.467 209 V N 3.975 123.917 119.914 0.045 0.000 2.370 209 V HA 0.360 4.480 4.120 0.000 0.000 0.279 209 V C 0.341 176.451 176.094 0.028 0.000 1.029 209 V CA -0.923 61.405 62.300 0.047 0.000 0.870 209 V CB 1.232 33.116 31.823 0.102 0.000 0.984 209 V HN 0.874 nan 8.190 nan 0.000 0.451 210 Q N 2.825 122.634 119.800 0.014 0.000 2.479 210 Q HA 0.056 4.397 4.340 0.000 0.000 0.267 210 Q C 0.343 176.348 176.000 0.009 0.000 1.071 210 Q CA 0.140 55.947 55.803 0.007 0.000 0.935 210 Q CB 0.346 29.084 28.738 -0.001 0.000 1.295 210 Q HN 0.731 nan 8.270 nan 0.000 0.476 211 K N 2.269 122.664 120.400 -0.009 0.000 2.447 211 K HA -0.111 4.209 4.320 0.000 0.000 0.281 211 K C -0.447 176.136 176.600 -0.029 0.000 1.031 211 K CA 0.112 56.381 56.287 -0.031 0.000 1.019 211 K CB 0.195 32.663 32.500 -0.053 0.000 0.918 211 K HN 0.500 nan 8.250 nan 0.000 0.476 212 N N 2.100 120.779 118.700 -0.034 0.000 2.776 212 N HA -0.200 4.540 4.740 0.000 0.000 0.249 212 N C -1.288 174.223 175.510 0.001 0.000 1.111 212 N CA 1.535 54.570 53.050 -0.026 0.000 0.711 212 N CB -1.118 37.347 38.487 -0.037 0.000 1.065 212 N HN 0.846 nan 8.380 nan 0.000 0.556 213 D N -2.334 118.079 120.400 0.021 0.000 2.652 213 D HA 0.611 5.251 4.640 0.000 0.000 0.285 213 D C 0.908 177.233 176.300 0.041 0.000 1.173 213 D CA 0.323 54.337 54.000 0.023 0.000 0.981 213 D CB 0.915 41.722 40.800 0.011 0.000 1.440 213 D HN -0.012 nan 8.370 nan 0.000 0.485 214 T N -2.646 111.925 114.554 0.029 0.000 3.009 214 T HA 0.286 4.636 4.350 0.000 0.000 0.267 214 T C 0.046 174.755 174.700 0.015 0.000 0.942 214 T CA -0.394 61.725 62.100 0.032 0.000 0.883 214 T CB -0.141 68.742 68.868 0.025 0.000 1.192 214 T HN 0.177 nan 8.240 nan 0.000 0.524 215 N N 2.303 121.004 118.700 0.001 0.000 2.488 215 N HA 0.441 5.181 4.740 0.000 0.000 0.274 215 N C -0.777 174.713 175.510 -0.034 0.000 1.111 215 N CA -0.600 52.437 53.050 -0.020 0.000 0.974 215 N CB 1.301 39.775 38.487 -0.022 0.000 1.089 215 N HN 0.230 nan 8.380 nan 0.000 0.465 216 L N 1.704 122.883 121.223 -0.072 0.000 2.367 216 L HA 0.410 4.750 4.340 0.000 0.000 0.275 216 L C 1.068 177.840 176.870 -0.164 0.000 1.129 216 L CA 0.070 54.833 54.840 -0.129 0.000 0.839 216 L CB 0.345 42.268 42.059 -0.226 0.000 1.133 216 L HN 0.616 nan 8.230 nan 0.000 0.453 217 G N 3.360 112.057 108.800 -0.172 0.000 2.621 217 G HA2 0.081 4.041 3.960 0.000 0.000 0.271 217 G HA3 0.081 4.041 3.960 0.000 0.000 0.271 217 G C -0.150 174.606 174.900 -0.241 0.000 1.236 217 G CA -0.787 44.219 45.100 -0.156 0.000 0.958 217 G HN 0.732 nan 8.290 nan 0.000 0.512 218 N N -0.424 118.190 118.700 -0.143 0.000 2.454 218 N HA -0.016 4.724 4.740 0.000 0.000 0.254 218 N C -0.294 175.148 175.510 -0.114 0.000 1.228 218 N CA 0.376 53.364 53.050 -0.103 0.000 0.900 218 N CB 0.508 38.992 38.487 -0.006 0.000 1.089 218 N HN 0.442 nan 8.380 nan 0.000 0.449 219 W N 0.988 122.308 121.300 0.033 0.000 2.264 219 W HA 0.070 4.730 4.660 -0.000 0.000 0.331 219 W C 1.168 177.709 176.519 0.037 0.000 1.364 219 W CA -0.017 57.353 57.345 0.042 0.000 1.253 219 W CB 0.397 29.879 29.460 0.037 0.000 1.215 219 W HN 0.259 nan 8.180 nan 0.000 0.561 220 S N 2.460 118.346 115.700 0.310 0.000 2.526 220 S HA 0.461 4.931 4.470 0.000 0.000 0.293 220 S C 0.059 174.760 174.600 0.169 0.000 1.092 220 S CA -0.888 57.419 58.200 0.177 0.000 0.980 220 S CB 0.688 63.953 63.200 0.108 0.000 1.048 220 S HN 0.444 nan 8.310 nan 0.000 0.483 221 T N 2.713 117.336 114.554 0.114 0.000 2.937 221 T HA 0.275 4.625 4.350 0.000 0.000 0.316 221 T C 0.466 175.219 174.700 0.089 0.000 1.079 221 T CA -0.546 61.609 62.100 0.092 0.000 1.131 221 T CB -0.166 68.737 68.868 0.060 0.000 1.000 221 T HN 0.476 nan 8.240 nan 0.000 0.549 222 I N 2.620 123.245 120.570 0.092 0.000 2.452 222 I HA 0.104 4.274 4.170 0.000 0.000 0.287 222 I C 0.624 176.777 176.117 0.060 0.000 1.079 222 I CA -0.597 60.753 61.300 0.082 0.000 1.387 222 I CB -0.165 37.904 38.000 0.114 0.000 1.404 222 I HN 0.704 nan 8.210 nan 0.000 0.522 223 D N 6.774 127.200 120.400 0.043 0.000 2.426 223 D HA 0.055 4.695 4.640 0.000 0.000 0.261 223 D C 0.391 176.725 176.300 0.056 0.000 1.245 223 D CA 0.840 54.864 54.000 0.040 0.000 0.917 223 D CB 0.499 41.315 40.800 0.027 0.000 1.123 223 D HN 0.550 nan 8.370 nan 0.000 0.508 224 E N 0.635 120.870 120.200 0.058 0.000 2.415 224 E HA 0.390 4.740 4.350 0.000 0.000 0.302 224 E C -1.147 175.486 176.600 0.055 0.000 0.907 224 E CA -0.734 55.712 56.400 0.077 0.000 0.798 224 E CB 0.703 30.445 29.700 0.070 0.000 1.315 224 E HN 0.269 nan 8.360 nan 0.000 0.396 225 K N 1.679 122.130 120.400 0.084 0.000 2.156 225 K HA 0.618 4.938 4.320 0.000 0.000 0.271 225 K C -0.429 176.137 176.600 -0.057 0.000 0.995 225 K CA -0.392 55.879 56.287 -0.026 0.000 0.890 225 K CB 2.009 34.512 32.500 0.005 0.000 1.073 225 K HN 0.326 nan 8.250 nan 0.000 0.454 226 S N 0.389 115.931 115.700 -0.264 0.000 2.566 226 S HA 0.878 5.348 4.470 0.000 0.000 0.298 226 S C -1.541 172.806 174.600 -0.422 0.000 1.083 226 S CA -0.483 57.614 58.200 -0.171 0.000 0.978 226 S CB 0.434 63.605 63.200 -0.049 0.000 1.073 226 S HN 0.509 nan 8.310 nan 0.000 0.491 227 Y N 0.139 120.501 120.300 0.103 0.000 2.581 227 Y HA 0.533 5.083 4.550 -0.000 0.000 0.345 227 Y C 0.334 176.213 175.900 -0.036 0.000 1.036 227 Y CA -0.809 57.336 58.100 0.075 0.000 1.042 227 Y CB 1.893 40.465 38.460 0.188 0.000 1.289 227 Y HN 0.474 nan 8.280 nan 0.000 0.471 228 S N 0.923 116.719 115.700 0.159 0.000 2.565 228 S HA 0.501 4.971 4.470 0.000 0.000 0.290 228 S C -1.845 172.804 174.600 0.080 0.000 1.150 228 S CA -0.555 57.693 58.200 0.080 0.000 1.058 228 S CB 0.713 63.959 63.200 0.076 0.000 1.032 228 S HN 0.520 nan 8.310 nan 0.000 0.510 229 Y N 3.253 123.502 120.300 -0.086 0.000 2.406 229 Y HA 0.566 5.116 4.550 0.000 0.000 0.340 229 Y C -2.840 173.082 175.900 0.036 0.000 0.975 229 Y CA -2.233 55.836 58.100 -0.051 0.000 1.056 229 Y CB 1.422 39.775 38.460 -0.179 0.000 1.210 229 Y HN 0.440 nan 8.280 nan 0.000 0.448 230 P HA 0.393 nan 4.420 nan 0.000 0.277 230 P C -1.498 175.751 177.300 -0.085 0.000 1.240 230 P CA -0.318 62.453 63.100 -0.550 0.000 0.798 230 P CB 1.431 32.789 31.700 -0.569 0.000 0.979 231 S N -0.488 115.265 115.700 0.088 0.000 2.550 231 S HA 0.282 4.752 4.470 0.000 0.000 0.270 231 S C 0.467 175.157 174.600 0.150 0.000 1.145 231 S CA -0.574 57.699 58.200 0.123 0.000 0.852 231 S CB 1.533 64.837 63.200 0.173 0.000 1.119 231 S HN 0.323 nan 8.310 nan 0.000 0.465 232 D N 1.185 121.644 120.400 0.098 0.000 2.104 232 D HA -0.197 4.443 4.640 0.000 0.000 0.194 232 D C 1.571 177.931 176.300 0.099 0.000 0.994 232 D CA 2.130 56.176 54.000 0.076 0.000 0.830 232 D CB -0.066 40.763 40.800 0.048 0.000 0.959 232 D HN 0.766 nan 8.370 nan 0.000 0.452 233 E N -1.179 119.108 120.200 0.145 0.000 2.033 233 E HA -0.255 4.095 4.350 0.000 0.000 0.199 233 E C 2.041 178.761 176.600 0.200 0.000 1.011 233 E CA 1.143 57.655 56.400 0.186 0.000 0.815 233 E CB -0.460 29.390 29.700 0.251 0.000 0.755 233 E HN 0.369 nan 8.360 nan 0.000 0.451 234 F N 1.635 121.653 119.950 0.113 0.000 2.091 234 F HA -0.232 4.295 4.527 -0.000 0.000 0.299 234 F C 2.400 178.154 175.800 -0.076 0.000 1.103 234 F CA 2.195 60.154 58.000 -0.068 0.000 1.228 234 F CB -0.913 38.143 39.000 0.093 0.000 0.984 234 F HN 0.017 nan 8.300 nan 0.000 0.477 235 T N 0.053 114.573 114.554 -0.057 0.000 2.665 235 T HA -0.286 4.064 4.350 0.000 0.000 0.268 235 T C 1.861 176.441 174.700 -0.200 0.000 1.035 235 T CA 2.044 64.054 62.100 -0.150 0.000 1.151 235 T CB -0.354 68.512 68.868 -0.002 0.000 0.862 235 T HN 0.408 nan 8.240 nan 0.000 0.438 236 Q N 0.047 119.765 119.800 -0.138 0.000 2.172 236 Q HA 0.170 4.510 4.340 0.000 0.000 0.200 236 Q C 2.621 178.480 176.000 -0.234 0.000 0.964 236 Q CA 1.074 56.793 55.803 -0.140 0.000 0.855 236 Q CB -0.184 28.510 28.738 -0.073 0.000 0.918 236 Q HN 0.545 nan 8.270 nan 0.000 0.444 237 A N 0.120 122.748 122.820 -0.321 0.000 1.929 237 A HA -0.103 4.217 4.320 0.000 0.000 0.216 237 A C 0.287 177.325 177.584 -0.911 0.000 1.176 237 A CA 1.160 52.872 52.037 -0.542 0.000 0.628 237 A CB -0.085 18.611 19.000 -0.508 0.000 0.816 237 A HN 0.386 nan 8.150 nan 0.000 0.444 238 H N -2.163 116.539 119.070 -0.614 0.000 2.514 238 H HA 0.352 4.908 4.556 0.000 0.000 0.226 238 H C 1.359 176.368 175.328 -0.531 0.000 1.421 238 H CA -0.159 55.543 56.048 -0.577 0.000 1.394 238 H CB 0.442 29.797 29.762 -0.679 0.000 1.701 238 H HN 0.279 nan 8.280 nan 0.000 0.515 239 G N 0.549 109.195 108.800 -0.258 0.000 2.491 239 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 239 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 239 G C 1.402 176.245 174.900 -0.094 0.000 1.180 239 G CA 0.842 45.840 45.100 -0.170 0.000 0.774 239 G HN 0.481 nan 8.290 nan 0.000 0.562 240 E N 0.268 120.438 120.200 -0.052 0.000 2.110 240 E HA -0.097 4.253 4.350 0.000 0.000 0.193 240 E C 2.160 178.770 176.600 0.017 0.000 0.988 240 E CA 1.108 57.506 56.400 -0.004 0.000 0.804 240 E CB -0.009 29.697 29.700 0.010 0.000 0.745 240 E HN 0.298 nan 8.360 nan 0.000 0.458 241 D N -0.078 120.332 120.400 0.016 0.000 2.149 241 D HA -0.127 4.513 4.640 0.000 0.000 0.201 241 D C 1.659 178.023 176.300 0.108 0.000 0.972 241 D CA 0.771 54.812 54.000 0.070 0.000 0.835 241 D CB -0.334 40.553 40.800 0.145 0.000 0.966 241 D HN 0.060 nan 8.370 nan 0.000 0.476 242 N N -0.025 118.679 118.700 0.006 0.000 2.084 242 N HA -0.136 4.604 4.740 0.000 0.000 0.190 242 N C 1.502 177.128 175.510 0.193 0.000 1.030 242 N CA 1.864 55.025 53.050 0.186 0.000 0.849 242 N CB -0.206 38.281 38.487 0.001 0.000 1.012 242 N HN -0.050 nan 8.380 nan 0.000 0.423 243 T N 0.402 115.017 114.554 0.102 0.000 2.759 243 T HA -0.116 4.234 4.350 0.000 0.000 0.269 243 T C 1.650 176.414 174.700 0.107 0.000 1.042 243 T CA 1.181 63.342 62.100 0.102 0.000 1.140 243 T CB -0.159 68.745 68.868 0.059 0.000 0.864 243 T HN 0.337 nan 8.240 nan 0.000 0.455 244 K N 0.474 120.928 120.400 0.090 0.000 2.057 244 K HA 0.063 4.383 4.320 0.000 0.000 0.206 244 K C 2.250 178.911 176.600 0.101 0.000 1.050 244 K CA 1.080 57.416 56.287 0.081 0.000 0.935 244 K CB -0.263 32.268 32.500 0.052 0.000 0.715 244 K HN 0.350 nan 8.250 nan 0.000 0.439 245 I N 1.741 122.352 120.570 0.068 0.000 2.252 245 I HA -0.276 3.894 4.170 0.000 0.000 0.245 245 I C 1.710 177.923 176.117 0.161 0.000 1.102 245 I CA 0.905 62.205 61.300 0.001 0.000 1.385 245 I CB -0.511 37.259 38.000 -0.382 0.000 1.064 245 I HN 0.157 nan 8.210 nan 0.000 0.414 246 N N 1.516 120.354 118.700 0.231 0.000 2.061 246 N HA -0.199 4.541 4.740 0.000 0.000 0.193 246 N C 1.557 177.184 175.510 0.195 0.000 1.030 246 N CA 1.503 54.720 53.050 0.278 0.000 0.856 246 N CB -0.763 37.875 38.487 0.252 0.000 1.023 246 N HN 0.370 nan 8.380 nan 0.000 0.424 247 N N 0.654 119.446 118.700 0.154 0.000 2.069 247 N HA -0.136 4.604 4.740 0.000 0.000 0.191 247 N C 1.627 177.203 175.510 0.109 0.000 1.031 247 N CA 0.513 53.632 53.050 0.115 0.000 0.852 247 N CB -0.786 37.760 38.487 0.099 0.000 1.018 247 N HN 0.248 nan 8.380 nan 0.000 0.423 248 F N 1.838 121.802 119.950 0.024 0.000 2.043 248 F HA -0.233 4.294 4.527 -0.000 0.000 0.297 248 F C 2.208 178.020 175.800 0.019 0.000 1.121 248 F CA 1.862 59.864 58.000 0.002 0.000 1.199 248 F CB -0.739 38.239 39.000 -0.036 0.000 0.968 248 F HN 0.066 nan 8.300 nan 0.000 0.478 249 A N 0.233 123.013 122.820 -0.068 0.000 1.948 249 A HA -0.256 4.064 4.320 0.000 0.000 0.220 249 A C 2.244 179.740 177.584 -0.147 0.000 1.177 249 A CA 2.030 53.983 52.037 -0.140 0.000 0.636 249 A CB -0.823 18.263 19.000 0.144 0.000 0.815 249 A HN 0.547 nan 8.150 nan 0.000 0.449 250 K N -0.621 119.756 120.400 -0.037 0.000 2.283 250 K HA -0.100 4.220 4.320 0.000 0.000 0.202 250 K C 1.668 178.224 176.600 -0.072 0.000 1.048 250 K CA 1.064 57.349 56.287 -0.005 0.000 0.948 250 K CB -0.019 32.507 32.500 0.044 0.000 0.742 250 K HN 0.466 nan 8.250 nan 0.000 0.458 251 E N 0.889 120.985 120.200 -0.174 0.000 2.076 251 E HA -0.135 4.215 4.350 0.000 0.000 0.190 251 E C 2.050 178.541 176.600 -0.182 0.000 0.979 251 E CA 0.960 57.260 56.400 -0.168 0.000 0.807 251 E CB -0.168 29.418 29.700 -0.191 0.000 0.761 251 E HN 0.486 nan 8.360 nan 0.000 0.454 252 I N -1.258 119.124 120.570 -0.314 0.000 2.830 252 I HA -0.020 4.150 4.170 0.000 0.000 0.263 252 I C 2.194 178.274 176.117 -0.061 0.000 1.230 252 I CA 0.755 61.927 61.300 -0.212 0.000 1.480 252 I CB -0.172 37.634 38.000 -0.324 0.000 1.095 252 I HN -0.124 nan 8.210 nan 0.000 0.455 253 K N 1.787 122.144 120.400 -0.072 0.000 2.228 253 K HA -0.162 4.158 4.320 0.000 0.000 0.205 253 K C 2.081 178.699 176.600 0.029 0.000 1.045 253 K CA 1.513 57.797 56.287 -0.004 0.000 0.931 253 K CB -0.456 32.058 32.500 0.023 0.000 0.727 253 K HN 0.617 nan 8.250 nan 0.000 0.458 254 G N 0.618 109.434 108.800 0.027 0.000 2.501 254 G HA2 -0.219 3.742 3.960 0.000 0.000 0.220 254 G HA3 -0.219 3.742 3.960 0.000 0.000 0.220 254 G C 0.554 175.505 174.900 0.085 0.000 1.114 254 G CA 0.100 45.225 45.100 0.042 0.000 0.757 254 G HN 0.232 nan 8.290 nan 0.000 0.559 258 G N 0.717 109.511 108.800 -0.010 0.000 2.213 258 G HA2 -0.214 3.746 3.960 0.000 0.000 0.226 258 G HA3 -0.214 3.746 3.960 0.000 0.000 0.226 258 G C -0.326 174.601 174.900 0.045 0.000 0.992 258 G CA -0.239 44.873 45.100 0.019 0.000 0.632 258 G HN 0.295 nan 8.290 nan 0.000 0.511 259 D N 0.667 121.085 120.400 0.031 0.000 2.450 259 D HA 0.348 4.988 4.640 0.000 0.000 0.247 259 D C 0.700 177.067 176.300 0.111 0.000 1.162 259 D CA -0.248 53.792 54.000 0.067 0.000 0.879 259 D CB 0.263 41.080 40.800 0.027 0.000 1.163 259 D HN 0.173 nan 8.370 nan 0.000 0.472 260 F N 3.106 123.065 119.950 0.014 0.000 2.635 260 F HA 0.017 4.544 4.527 0.000 0.000 0.379 260 F C 0.122 175.945 175.800 0.038 0.000 1.094 260 F CA 0.314 58.329 58.000 0.024 0.000 1.300 260 F CB 0.183 39.197 39.000 0.023 0.000 1.035 260 F HN 0.232 nan 8.300 nan 0.000 0.581 261 I N 8.049 128.124 120.570 -0.825 0.000 2.411 261 I HA 0.262 4.432 4.170 0.000 0.000 0.284 261 I C -2.314 173.189 176.117 -1.023 0.000 1.012 261 I CA -2.121 58.774 61.300 -0.675 0.000 1.119 261 I CB 1.587 39.419 38.000 -0.279 0.000 1.261 261 I HN 0.446 nan 8.210 nan 0.000 0.448 262 P HA 0.080 nan 4.420 nan 0.000 0.271 262 P C -0.691 176.546 177.300 -0.105 0.000 1.220 262 P CA -0.171 62.731 63.100 -0.330 0.000 0.768 262 P CB 0.693 32.404 31.700 0.018 0.000 0.848 263 V N 1.221 121.166 119.914 0.052 0.000 2.459 263 V HA 0.571 4.691 4.120 0.000 0.000 0.295 263 V C -0.478 175.774 176.094 0.264 0.000 1.029 263 V CA -0.680 61.724 62.300 0.174 0.000 0.874 263 V CB 1.783 33.772 31.823 0.276 0.000 0.985 263 V HN 0.358 nan 8.190 nan 0.000 0.438 264 N N 3.094 121.905 118.700 0.185 0.000 2.370 264 N HA 0.863 5.603 4.740 0.000 0.000 0.303 264 N C -0.539 175.068 175.510 0.161 0.000 1.103 264 N CA -0.291 52.864 53.050 0.176 0.000 0.848 264 N CB 2.408 40.946 38.487 0.085 0.000 1.235 264 N HN 1.157 nan 8.380 nan 0.000 0.496 265 A N 1.113 124.032 122.820 0.164 0.000 2.604 265 A HA 0.510 4.830 4.320 0.000 0.000 0.295 265 A C -1.406 176.177 177.584 -0.001 0.000 1.067 265 A CA -0.808 51.251 52.037 0.037 0.000 0.683 265 A CB 1.551 20.512 19.000 -0.065 0.000 1.281 265 A HN 0.363 nan 8.150 nan 0.000 0.407 266 K N 1.063 121.437 120.400 -0.044 0.000 2.235 266 K HA 0.605 4.925 4.320 0.000 0.000 0.266 266 K C -0.992 175.561 176.600 -0.080 0.000 0.980 266 K CA -0.491 55.770 56.287 -0.043 0.000 0.849 266 K CB 1.609 34.093 32.500 -0.026 0.000 1.098 266 K HN 0.509 nan 8.250 nan 0.000 0.445 267 V N 1.898 121.775 119.914 -0.062 0.000 2.376 267 V HA 0.325 4.445 4.120 0.000 0.000 0.287 267 V C 0.031 176.232 176.094 0.179 0.000 1.015 267 V CA -0.949 61.325 62.300 -0.044 0.000 0.834 267 V CB 1.165 32.887 31.823 -0.168 0.000 1.001 267 V HN 0.799 nan 8.190 nan 0.000 0.428 268 S N 3.855 119.596 115.700 0.067 0.000 2.608 268 S HA 0.850 5.321 4.470 0.000 0.000 0.291 268 S C -1.194 173.447 174.600 0.069 0.000 1.146 268 S CA -0.686 57.615 58.200 0.168 0.000 1.043 268 S CB 1.539 64.784 63.200 0.076 0.000 1.037 268 S HN 0.460 nan 8.310 nan 0.000 0.520 269 Y N 0.081 120.445 120.300 0.107 0.000 2.425 269 Y HA 0.555 5.106 4.550 0.000 0.000 0.344 269 Y C 0.171 176.119 175.900 0.080 0.000 0.969 269 Y CA -0.849 57.305 58.100 0.090 0.000 1.052 269 Y CB 2.154 40.702 38.460 0.148 0.000 1.215 269 Y HN 0.615 nan 8.280 nan 0.000 0.451 270 K N 2.523 123.026 120.400 0.170 0.000 2.324 270 K HA 0.333 4.653 4.320 0.000 0.000 0.253 270 K C -0.613 176.064 176.600 0.129 0.000 0.932 270 K CA -1.116 55.249 56.287 0.130 0.000 0.799 270 K CB 1.683 34.230 32.500 0.079 0.000 1.154 270 K HN 0.452 nan 8.250 nan 0.000 0.425 271 K N 2.853 123.322 120.400 0.114 0.000 3.311 271 K HA -0.266 4.054 4.320 0.000 0.000 0.270 271 K C -0.406 176.284 176.600 0.150 0.000 0.927 271 K CA 1.000 57.349 56.287 0.104 0.000 0.706 271 K CB -1.232 31.307 32.500 0.065 0.000 1.418 271 K HN 0.972 nan 8.250 nan 0.000 0.459 272 D N -3.227 117.308 120.400 0.225 0.000 2.921 272 D HA -0.235 4.405 4.640 0.000 0.000 0.202 272 D C 0.622 177.169 176.300 0.412 0.000 1.082 272 D CA 2.228 56.414 54.000 0.310 0.000 1.014 272 D CB -0.401 40.523 40.800 0.207 0.000 1.120 272 D HN 0.801 nan 8.370 nan 0.000 0.416 276 T N 0.152 114.610 114.554 -0.160 0.000 2.933 276 T HA 0.599 4.949 4.350 0.000 0.000 0.305 276 T C -2.167 172.436 174.700 -0.161 0.000 1.092 276 T CA -0.611 61.410 62.100 -0.131 0.000 1.008 276 T CB 1.312 70.135 68.868 -0.076 0.000 1.102 276 T HN 0.109 nan 8.240 nan 0.000 0.469 277 L N 5.008 126.129 121.223 -0.169 0.000 2.415 277 L HA 0.667 5.007 4.340 0.000 0.000 0.268 277 L C -0.984 175.777 176.870 -0.181 0.000 0.984 277 L CA -0.380 54.344 54.840 -0.194 0.000 0.853 277 L CB 1.149 43.063 42.059 -0.241 0.000 1.215 277 L HN 0.652 nan 8.230 nan 0.000 0.419 281 I N -1.789 118.791 120.570 0.016 0.000 2.730 281 I HA 0.761 4.931 4.170 0.000 0.000 0.298 281 I C -1.002 175.124 176.117 0.015 0.000 1.089 281 I CA -0.928 60.382 61.300 0.016 0.000 1.041 281 I CB 2.283 40.289 38.000 0.009 0.000 1.235 281 I HN 0.064 nan 8.210 nan 0.000 0.423 282 V N 5.769 125.695 119.914 0.020 0.000 2.409 282 V HA 0.571 4.691 4.120 0.000 0.000 0.290 282 V C -0.151 175.969 176.094 0.044 0.000 1.017 282 V CA -0.257 62.062 62.300 0.031 0.000 0.841 282 V CB 1.103 32.943 31.823 0.029 0.000 1.003 282 V HN 0.748 nan 8.190 nan 0.000 0.426 283 I N 1.519 122.130 120.570 0.068 0.000 3.322 283 I HA 0.951 5.121 4.170 0.000 0.000 0.313 283 I C -0.005 176.184 176.117 0.119 0.000 1.129 283 I CA -1.321 60.037 61.300 0.096 0.000 0.963 283 I CB 1.550 39.627 38.000 0.130 0.000 1.273 283 I HN 0.412 nan 8.210 nan 0.000 0.473 284 K N 1.142 121.621 120.400 0.131 0.000 2.211 284 K HA 0.408 4.728 4.320 0.000 0.000 0.275 284 K C -1.144 175.568 176.600 0.186 0.000 1.024 284 K CA -0.608 55.763 56.287 0.139 0.000 0.887 284 K CB 0.304 32.861 32.500 0.095 0.000 1.084 284 K HN 0.647 nan 8.250 nan 0.000 0.463 285 Y N 3.165 123.506 120.300 0.068 0.000 2.650 285 Y HA 0.092 4.642 4.550 -0.000 0.000 0.342 285 Y C 0.719 176.658 175.900 0.066 0.000 1.110 285 Y CA 0.143 58.286 58.100 0.071 0.000 1.438 285 Y CB 0.649 39.141 38.460 0.052 0.000 1.181 285 Y HN 0.783 nan 8.280 nan 0.000 0.526 286 N N 4.369 122.918 118.700 -0.251 0.000 2.538 286 N HA 0.273 5.013 4.740 0.000 0.000 0.291 286 N C -0.090 175.200 175.510 -0.368 0.000 1.323 286 N CA 0.844 53.766 53.050 -0.214 0.000 0.934 286 N CB -0.030 38.411 38.487 -0.077 0.000 1.255 286 N HN 1.023 nan 8.380 nan 0.000 0.509 287 G N 0.929 109.245 108.800 -0.807 0.000 2.710 287 G HA2 -0.235 3.725 3.960 0.000 0.000 0.668 287 G HA3 -0.235 3.725 3.960 0.000 0.000 0.668 287 G C 0.359 174.942 174.900 -0.528 0.000 1.320 287 G CA -0.102 44.651 45.100 -0.578 0.000 0.860 287 G HN 0.308 nan 8.290 nan 0.000 0.538 288 K N -0.723 119.540 120.400 -0.227 0.000 2.137 288 K HA -0.022 4.298 4.320 0.000 0.000 0.202 288 K C 2.991 179.505 176.600 -0.143 0.000 1.052 288 K CA 2.113 58.300 56.287 -0.166 0.000 0.961 288 K CB -0.435 31.960 32.500 -0.174 0.000 0.741 288 K HN 0.839 nan 8.250 nan 0.000 0.452 289 T N -0.098 114.391 114.554 -0.109 0.000 2.635 289 T HA -0.191 4.159 4.350 0.000 0.000 0.267 289 T C 1.631 176.327 174.700 -0.007 0.000 1.040 289 T CA 1.350 63.416 62.100 -0.056 0.000 1.156 289 T CB -0.400 68.443 68.868 -0.041 0.000 0.863 289 T HN 0.206 nan 8.240 nan 0.000 0.430 290 E N 1.133 121.335 120.200 0.004 0.000 2.051 290 E HA 0.035 4.385 4.350 0.000 0.000 0.192 290 E C 1.378 178.040 176.600 0.104 0.000 0.991 290 E CA 0.286 56.775 56.400 0.148 0.000 0.799 290 E CB -0.612 29.189 29.700 0.168 0.000 0.748 290 E HN 0.465 nan 8.360 nan 0.000 0.449 294 L N 1.784 122.838 121.223 -0.282 0.000 2.093 294 L HA -0.027 4.313 4.340 0.000 0.000 0.208 294 L C 2.516 179.234 176.870 -0.253 0.000 1.085 294 L CA 3.511 58.017 54.840 -0.556 0.000 0.755 294 L CB -0.841 40.489 42.059 -1.215 0.000 0.904 294 L HN 0.633 nan 8.230 nan 0.000 0.435 295 T N -2.453 112.022 114.554 -0.131 0.000 2.867 295 T HA -0.255 4.095 4.350 0.000 0.000 0.268 295 T C 1.721 176.404 174.700 -0.029 0.000 1.057 295 T CA 1.315 63.376 62.100 -0.066 0.000 1.136 295 T CB -0.549 68.305 68.868 -0.023 0.000 0.874 295 T HN 0.673 nan 8.240 nan 0.000 0.466 296 Q N 0.399 120.195 119.800 -0.007 0.000 2.083 296 Q HA 0.043 4.383 4.340 0.000 0.000 0.198 296 Q C 2.286 178.288 176.000 0.004 0.000 0.969 296 Q CA 0.807 56.617 55.803 0.012 0.000 0.838 296 Q CB -0.557 28.199 28.738 0.029 0.000 0.900 296 Q HN 0.388 nan 8.270 nan 0.000 0.436 297 L N 0.810 122.023 121.223 -0.017 0.000 2.046 297 L HA -0.055 4.285 4.340 0.000 0.000 0.208 297 L C 2.417 179.272 176.870 -0.025 0.000 1.077 297 L CA 2.101 56.927 54.840 -0.022 0.000 0.747 297 L CB -0.895 41.145 42.059 -0.031 0.000 0.896 297 L HN 0.441 nan 8.230 nan 0.000 0.432 298 A N -1.244 121.564 122.820 -0.020 0.000 1.897 298 A HA 0.005 4.325 4.320 0.000 0.000 0.215 298 A C 2.429 180.123 177.584 0.183 0.000 1.181 298 A CA 1.371 53.466 52.037 0.097 0.000 0.620 298 A CB -0.964 18.094 19.000 0.096 0.000 0.821 298 A HN 0.443 nan 8.150 nan 0.000 0.443 299 A N -0.734 122.125 122.820 0.065 0.000 1.865 299 A HA -0.248 4.072 4.320 0.000 0.000 0.217 299 A C 2.162 179.780 177.584 0.057 0.000 1.191 299 A CA 2.256 54.313 52.037 0.034 0.000 0.623 299 A CB -0.679 18.323 19.000 0.004 0.000 0.826 299 A HN 0.497 nan 8.150 nan 0.000 0.444 300 Q N 0.201 120.034 119.800 0.055 0.000 2.112 300 Q HA -0.007 4.333 4.340 0.000 0.000 0.206 300 Q C 1.315 177.366 176.000 0.085 0.000 0.987 300 Q CA 1.343 57.179 55.803 0.054 0.000 0.858 300 Q CB -1.097 27.664 28.738 0.038 0.000 0.905 300 Q HN 0.609 nan 8.270 nan 0.000 0.420 304 D N -0.068 120.363 120.400 0.051 0.000 2.224 304 D HA -0.052 4.588 4.640 0.000 0.000 0.205 304 D C 1.608 177.940 176.300 0.053 0.000 0.965 304 D CA 1.082 55.112 54.000 0.050 0.000 0.852 304 D CB 0.368 41.201 40.800 0.056 0.000 0.947 304 D HN 0.043 nan 8.370 nan 0.000 0.494 305 K N -1.135 119.307 120.400 0.070 0.000 2.502 305 K HA 0.346 4.666 4.320 0.000 0.000 0.211 305 K C -0.245 176.377 176.600 0.037 0.000 1.259 305 K CA 0.079 56.413 56.287 0.078 0.000 0.983 305 K CB 1.196 33.787 32.500 0.151 0.000 1.054 305 K HN -0.010 nan 8.250 nan 0.000 0.572 306 L N 2.461 123.681 121.223 -0.004 0.000 2.346 306 L HA 0.506 4.846 4.340 0.000 0.000 0.274 306 L C -2.216 174.622 176.870 -0.055 0.000 1.007 306 L CA -2.260 52.544 54.840 -0.060 0.000 0.818 306 L CB 1.597 43.566 42.059 -0.150 0.000 1.284 306 L HN -0.059 nan 8.230 nan 0.000 0.424 307 P HA 0.071 nan 4.420 nan 0.000 0.263 307 P C 0.289 177.556 177.300 -0.055 0.000 1.195 307 P CA -0.025 63.045 63.100 -0.050 0.000 0.762 307 P CB 0.741 32.405 31.700 -0.061 0.000 0.799 308 K N 2.850 123.229 120.400 -0.035 0.000 2.211 308 K HA -0.145 4.175 4.320 0.000 0.000 0.203 308 K C 1.056 177.637 176.600 -0.031 0.000 1.050 308 K CA 1.960 58.229 56.287 -0.030 0.000 0.945 308 K CB -1.089 31.403 32.500 -0.014 0.000 0.732 308 K HN 0.717 nan 8.250 nan 0.000 0.451 309 D N -0.698 119.683 120.400 -0.032 0.000 2.319 309 D HA 0.291 4.931 4.640 0.000 0.000 0.230 309 D C 0.350 176.622 176.300 -0.047 0.000 1.094 309 D CA 0.404 54.387 54.000 -0.028 0.000 0.856 309 D CB -0.254 40.536 40.800 -0.016 0.000 0.915 309 D HN 0.413 nan 8.370 nan 0.000 0.517 310 A N 0.136 122.913 122.820 -0.070 0.000 2.320 310 A HA 0.467 4.787 4.320 0.000 0.000 0.334 310 A C -0.093 177.437 177.584 -0.089 0.000 1.147 310 A CA -0.907 51.071 52.037 -0.099 0.000 0.820 310 A CB 1.285 20.198 19.000 -0.145 0.000 1.218 310 A HN 0.067 nan 8.150 nan 0.000 0.482 311 K N 1.827 122.174 120.400 -0.088 0.000 2.312 311 K HA 0.473 4.793 4.320 0.000 0.000 0.287 311 K C -1.242 175.280 176.600 -0.129 0.000 1.062 311 K CA -0.094 56.142 56.287 -0.086 0.000 0.934 311 K CB 0.436 32.900 32.500 -0.059 0.000 1.027 311 K HN 0.433 nan 8.250 nan 0.000 0.478 312 V N 4.633 124.457 119.914 -0.150 0.000 2.459 312 V HA 0.314 4.434 4.120 0.000 0.000 0.295 312 V C -0.358 175.612 176.094 -0.207 0.000 1.029 312 V CA -0.787 61.394 62.300 -0.199 0.000 0.874 312 V CB 1.492 33.171 31.823 -0.240 0.000 0.985 312 V HN 0.783 nan 8.190 nan 0.000 0.438 313 Q N 3.249 122.924 119.800 -0.209 0.000 2.347 313 Q HA 0.678 5.018 4.340 0.000 0.000 0.271 313 Q C -2.102 173.780 176.000 -0.197 0.000 1.064 313 Q CA -0.833 54.848 55.803 -0.203 0.000 0.800 313 Q CB 2.583 31.223 28.738 -0.164 0.000 1.304 313 Q HN 0.652 nan 8.270 nan 0.000 0.438 314 L N 3.374 124.484 121.223 -0.188 0.000 2.404 314 L HA 0.398 4.738 4.340 0.000 0.000 0.272 314 L C -1.406 175.392 176.870 -0.119 0.000 0.980 314 L CA -0.023 54.734 54.840 -0.138 0.000 0.836 314 L CB 1.957 43.951 42.059 -0.107 0.000 1.238 314 L HN 0.611 nan 8.230 nan 0.000 0.408 315 Q N 5.643 125.390 119.800 -0.089 0.000 2.274 315 Q HA 0.522 4.862 4.340 0.000 0.000 0.256 315 Q C -0.927 175.043 176.000 -0.049 0.000 0.927 315 Q CA -0.318 55.440 55.803 -0.076 0.000 0.939 315 Q CB 2.263 30.964 28.738 -0.061 0.000 1.201 315 Q HN 0.616 nan 8.270 nan 0.000 0.426 316 I N 3.450 123.990 120.570 -0.050 0.000 2.307 316 I HA 0.244 4.414 4.170 0.000 0.000 0.289 316 I C -0.235 175.885 176.117 0.005 0.000 1.021 316 I CA -0.407 60.881 61.300 -0.020 0.000 1.224 316 I CB 0.718 38.701 38.000 -0.027 0.000 1.376 316 I HN 0.355 nan 8.210 nan 0.000 0.470 317 K N 4.690 125.098 120.400 0.013 0.000 2.166 317 K HA 0.784 5.104 4.320 0.000 0.000 0.245 317 K C -0.471 176.153 176.600 0.040 0.000 0.967 317 K CA -0.776 55.521 56.287 0.017 0.000 0.863 317 K CB 2.065 34.569 32.500 0.006 0.000 1.107 317 K HN 0.623 nan 8.250 nan 0.000 0.436 318 S N 0.583 116.302 115.700 0.031 0.000 2.583 318 S HA 0.145 4.615 4.470 0.000 0.000 0.294 318 S C -1.073 173.532 174.600 0.008 0.000 1.121 318 S CA -0.929 57.298 58.200 0.045 0.000 0.910 318 S CB 0.823 64.088 63.200 0.109 0.000 1.102 318 S HN 0.769 nan 8.310 nan 0.000 0.451 319 E N 2.077 122.285 120.200 0.014 0.000 2.271 319 E HA -0.203 4.147 4.350 0.000 0.000 0.223 319 E C 0.609 177.199 176.600 -0.017 0.000 1.223 319 E CA 0.731 57.130 56.400 -0.002 0.000 0.704 319 E CB -2.202 27.491 29.700 -0.013 0.000 1.194 319 E HN 2.252 nan 8.360 nan 0.000 0.375 320 S N -0.076 115.619 115.700 -0.009 0.000 3.614 320 S HA -0.274 4.196 4.470 0.000 0.000 0.360 320 S C 0.131 174.718 174.600 -0.023 0.000 1.023 320 S CA 2.188 60.380 58.200 -0.013 0.000 1.114 320 S CB -0.804 62.389 63.200 -0.011 0.000 0.907 320 S HN 0.375 nan 8.310 nan 0.000 0.470 321 K N -0.402 119.983 120.400 -0.026 0.000 2.543 321 K HA 0.614 4.934 4.320 0.000 0.000 0.255 321 K C -0.776 175.809 176.600 -0.026 0.000 0.934 321 K CA -0.684 55.582 56.287 -0.036 0.000 0.810 321 K CB 1.549 34.010 32.500 -0.066 0.000 1.315 321 K HN 0.339 nan 8.250 nan 0.000 0.433 322 I N 2.861 123.418 120.570 -0.023 0.000 2.322 322 I HA 0.070 4.240 4.170 0.000 0.000 0.292 322 I C 1.011 177.123 176.117 -0.007 0.000 1.060 322 I CA 0.034 61.323 61.300 -0.018 0.000 1.309 322 I CB 1.112 39.096 38.000 -0.026 0.000 1.415 322 I HN 0.674 nan 8.210 nan 0.000 0.492 323 E N 4.605 124.814 120.200 0.015 0.000 2.166 323 E HA 0.281 4.631 4.350 0.000 0.000 0.192 323 E C 0.132 176.795 176.600 0.105 0.000 0.967 323 E CA 0.398 56.841 56.400 0.071 0.000 0.840 323 E CB 0.518 30.295 29.700 0.128 0.000 0.795 323 E HN 0.751 nan 8.360 nan 0.000 0.470 324 A N -0.676 122.141 122.820 -0.005 0.000 2.594 324 A HA 0.649 4.969 4.320 0.000 0.000 0.295 324 A C -1.575 175.890 177.584 -0.198 0.000 1.071 324 A CA -0.686 51.236 52.037 -0.191 0.000 0.685 324 A CB 1.802 20.587 19.000 -0.358 0.000 1.285 324 A HN -0.067 nan 8.150 nan 0.000 0.405 325 V N 2.042 121.796 119.914 -0.267 0.000 2.577 325 V HA 0.445 4.565 4.120 0.000 0.000 0.303 325 V C -0.589 175.316 176.094 -0.315 0.000 1.042 325 V CA -0.185 61.975 62.300 -0.233 0.000 0.872 325 V CB 1.459 33.173 31.823 -0.182 0.000 0.998 325 V HN 0.726 nan 8.190 nan 0.000 0.423 326 I N 5.566 125.961 120.570 -0.292 0.000 2.359 326 I HA 0.546 4.716 4.170 0.000 0.000 0.294 326 I C -0.598 175.279 176.117 -0.400 0.000 0.987 326 I CA -0.370 60.727 61.300 -0.338 0.000 1.225 326 I CB 1.531 39.396 38.000 -0.224 0.000 1.366 326 I HN 0.426 nan 8.210 nan 0.000 0.466 327 I N 6.342 126.549 120.570 -0.605 0.000 2.499 327 I HA 0.314 4.484 4.170 0.000 0.000 0.288 327 I C -0.442 175.413 176.117 -0.437 0.000 1.048 327 I CA -0.666 60.282 61.300 -0.586 0.000 1.062 327 I CB 2.055 39.576 38.000 -0.798 0.000 1.238 327 I HN 0.495 nan 8.210 nan 0.000 0.426 328 K N 6.529 126.788 120.400 -0.236 0.000 2.464 328 K HA 0.382 4.702 4.320 0.000 0.000 0.252 328 K C -0.381 176.174 176.600 -0.075 0.000 1.000 328 K CA -0.402 55.815 56.287 -0.117 0.000 0.951 328 K CB 1.310 33.744 32.500 -0.110 0.000 1.183 328 K HN 0.599 nan 8.250 nan 0.000 0.445 329 E N 2.066 122.262 120.200 -0.006 0.000 2.397 329 E HA 0.020 4.370 4.350 0.000 0.000 0.254 329 E C 0.939 177.542 176.600 0.004 0.000 1.231 329 E CA -0.294 56.116 56.400 0.016 0.000 0.954 329 E CB 0.736 30.485 29.700 0.081 0.000 1.024 329 E HN 0.359 nan 8.360 nan 0.000 0.481 330 K N 0.691 121.098 120.400 0.012 0.000 2.030 330 K HA -0.219 4.101 4.320 0.000 0.000 0.222 330 K C 0.070 176.669 176.600 -0.002 0.000 1.056 330 K CA 1.814 58.102 56.287 0.002 0.000 0.957 330 K CB -0.593 31.920 32.500 0.022 0.000 0.727 330 K HN 0.448 nan 8.250 nan 0.000 0.452 331 N N 0.215 118.922 118.700 0.011 0.000 2.696 331 N HA 0.097 4.837 4.740 0.000 0.000 0.246 331 N C -1.376 174.145 175.510 0.018 0.000 1.057 331 N CA -0.187 52.869 53.050 0.009 0.000 0.867 331 N CB 1.710 40.204 38.487 0.012 0.000 1.141 331 N HN -0.049 nan 8.380 nan 0.000 0.517 332 S N 0.668 116.379 115.700 0.017 0.000 2.473 332 S HA 0.224 4.694 4.470 0.000 0.000 0.307 332 S C 0.353 174.968 174.600 0.025 0.000 1.094 332 S CA -0.715 57.505 58.200 0.033 0.000 1.070 332 S CB 0.885 64.118 63.200 0.055 0.000 1.019 332 S HN 0.333 nan 8.310 nan 0.000 0.480 333 D N 2.633 123.050 120.400 0.029 0.000 2.311 333 D HA 0.053 4.693 4.640 0.000 0.000 0.212 333 D C 0.393 176.709 176.300 0.028 0.000 0.972 333 D CA 1.332 55.347 54.000 0.024 0.000 0.887 333 D CB 0.067 40.881 40.800 0.023 0.000 0.915 333 D HN 0.589 nan 8.370 nan 0.000 0.497 334 K N -0.604 119.820 120.400 0.039 0.000 2.600 334 K HA 0.257 4.577 4.320 0.000 0.000 0.262 334 K C -3.086 173.553 176.600 0.066 0.000 0.935 334 K CA -1.245 55.068 56.287 0.044 0.000 0.866 334 K CB 1.772 34.301 32.500 0.048 0.000 1.354 334 K HN -0.302 nan 8.250 nan 0.000 0.419 335 P HA 0.298 nan 4.420 nan 0.000 0.277 335 P C -1.158 176.183 177.300 0.068 0.000 1.240 335 P CA -0.357 62.742 63.100 -0.001 0.000 0.798 335 P CB 0.230 31.885 31.700 -0.076 0.000 0.979 336 F N -0.000 119.924 119.950 -0.042 0.000 2.538 336 F HA 0.777 5.305 4.527 0.000 0.000 0.325 336 F C -1.175 174.574 175.800 -0.084 0.000 1.066 336 F CA -1.426 56.546 58.000 -0.046 0.000 0.946 336 F CB 0.946 39.926 39.000 -0.033 0.000 1.199 336 F HN -0.018 nan 8.300 nan 0.000 0.473 337 V N 1.866 121.827 119.914 0.077 0.000 2.495 337 V HA 0.552 4.672 4.120 0.000 0.000 0.298 337 V C -0.581 175.460 176.094 -0.089 0.000 1.031 337 V CA -0.612 61.591 62.300 -0.163 0.000 0.871 337 V CB 1.459 33.131 31.823 -0.253 0.000 0.988 337 V HN 0.931 nan 8.190 nan 0.000 0.432 338 S N 3.917 119.480 115.700 -0.228 0.000 2.473 338 S HA 0.776 5.246 4.470 0.000 0.000 0.307 338 S C -0.885 173.514 174.600 -0.335 0.000 1.094 338 S CA -0.339 57.790 58.200 -0.118 0.000 1.070 338 S CB 1.051 64.269 63.200 0.030 0.000 1.019 338 S HN 0.440 nan 8.310 nan 0.000 0.480 339 F N 1.755 121.734 119.950 0.048 0.000 2.458 339 F HA 0.503 5.030 4.527 -0.000 0.000 0.330 339 F C 0.457 176.273 175.800 0.027 0.000 1.082 339 F CA -1.079 56.943 58.000 0.037 0.000 0.995 339 F CB 0.615 39.642 39.000 0.045 0.000 1.170 339 F HN 0.349 nan 8.300 nan 0.000 0.478 340 L N 0.000 121.344 121.223 0.201 0.000 2.949 340 L HA 0.000 4.340 4.340 0.000 0.000 0.249 340 L CA 0.000 54.904 54.840 0.106 0.000 0.813 340 L CB 0.000 42.096 42.059 0.062 0.000 0.961 340 L HN 0.000 nan 8.230 nan 0.000 0.502