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 2j83_1_B DATA FIRST_RESID 63 DATA SEQUENCE EIVKIPVVVH VVWNEEEENI SDAQIQSQID ILNKDFRKLN SDVSQVPSVW DATA SEQUENCE SNLIADLGIE FFLATKDPNG NQTTGITRTQ TSVTFFTTSD EVKFASSGGE DATA SEQUENCE DAWPADRYLN IWVCHVLKSE IGQDILGYAQ FPGGPAETDG VVIVDAAFGT DATA SEQUENCE TGTALPPFDK GRTATHEIGH WLNLYHIWGD ELRFEDPcSR SDEVDDTPNQ DATA SEQUENCE ADPNFGAPSY PHVScSNGPN GDMFMNYMDY VDDKXMVMFT QGQATRVNAC DATA SEQUENCE LDGPRSSFL 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 63 E HA 0.000 nan 4.350 nan 0.000 0.291 63 E C 0.000 176.599 176.600 -0.002 0.000 1.382 63 E CA 0.000 56.400 56.400 0.000 0.000 0.976 63 E CB 0.000 29.701 29.700 0.002 0.000 0.812 64 I N 2.039 122.607 120.570 -0.004 0.000 2.533 64 I HA 0.114 4.284 4.170 -0.000 0.000 0.284 64 I C 0.656 176.761 176.117 -0.020 0.000 1.109 64 I CA -0.517 60.777 61.300 -0.011 0.000 1.412 64 I CB 0.931 38.927 38.000 -0.007 0.000 1.396 64 I HN 0.088 nan 8.210 nan 0.000 0.543 65 V N 8.217 128.106 119.914 -0.042 0.000 2.461 65 V HA 0.180 4.300 4.120 -0.000 0.000 0.275 65 V C 0.567 176.604 176.094 -0.096 0.000 1.047 65 V CA -0.656 61.614 62.300 -0.051 0.000 0.955 65 V CB 0.707 32.492 31.823 -0.063 0.000 0.988 65 V HN 0.595 nan 8.190 nan 0.000 0.471 66 K N 5.942 126.333 120.400 -0.015 0.000 2.316 66 K HA 0.564 4.884 4.320 -0.000 0.000 0.267 66 K C -0.893 175.758 176.600 0.085 0.000 1.025 66 K CA -0.352 55.964 56.287 0.049 0.000 0.896 66 K CB 1.617 34.215 32.500 0.163 0.000 1.124 66 K HN 0.549 nan 8.250 nan 0.000 0.451 67 I N 5.685 126.143 120.570 -0.187 0.000 2.312 67 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 67 I C -2.212 173.618 176.117 -0.479 0.000 1.008 67 I CA -2.537 58.596 61.300 -0.278 0.000 1.226 67 I CB 1.292 38.965 38.000 -0.545 0.000 1.371 67 I HN 0.248 nan 8.210 nan 0.000 0.468 68 P HA 0.183 nan 4.420 nan 0.000 0.276 68 P C -0.758 176.305 177.300 -0.395 0.000 1.230 68 P CA -0.166 62.341 63.100 -0.989 0.000 0.776 68 P CB 1.047 32.396 31.700 -0.585 0.000 0.888 69 V N 4.204 123.893 119.914 -0.375 0.000 2.628 69 V HA 0.468 4.588 4.120 -0.000 0.000 0.306 69 V C -0.140 175.786 176.094 -0.279 0.000 1.045 69 V CA -0.797 61.344 62.300 -0.265 0.000 0.905 69 V CB 2.462 34.134 31.823 -0.252 0.000 0.997 69 V HN 0.316 nan 8.190 nan 0.000 0.436 70 V N 5.616 125.239 119.914 -0.486 0.000 2.487 70 V HA 0.625 4.744 4.120 -0.000 0.000 0.298 70 V C -0.741 174.737 176.094 -1.027 0.000 1.028 70 V CA -0.300 61.470 62.300 -0.883 0.000 0.860 70 V CB 2.150 33.009 31.823 -1.606 0.000 0.991 70 V HN 0.633 nan 8.190 nan 0.000 0.427 71 V N 7.376 126.780 119.914 -0.849 0.000 2.350 71 V HA 0.495 4.614 4.120 -0.000 0.000 0.276 71 V C -0.322 175.283 176.094 -0.815 0.000 1.028 71 V CA -0.631 61.224 62.300 -0.741 0.000 0.860 71 V CB 1.158 32.745 31.823 -0.393 0.000 0.990 71 V HN 0.870 nan 8.190 nan 0.000 0.453 72 H N 4.042 122.728 119.070 -0.641 0.000 2.741 72 H HA 0.313 4.869 4.556 -0.000 0.000 0.282 72 H C -0.337 174.824 175.328 -0.279 0.000 1.122 72 H CA -0.432 55.313 56.048 -0.505 0.000 1.293 72 H CB 1.323 30.660 29.762 -0.708 0.000 1.415 72 H HN 0.373 nan 8.280 nan 0.000 0.472 73 V N 4.892 124.754 119.914 -0.086 0.000 2.427 73 V HA 0.027 4.147 4.120 -0.000 0.000 0.268 73 V C 0.584 176.756 176.094 0.130 0.000 1.046 73 V CA -0.414 61.883 62.300 -0.006 0.000 0.970 73 V CB 0.958 32.785 31.823 0.007 0.000 1.001 73 V HN 0.404 nan 8.190 nan 0.000 0.476 74 V N 6.411 126.389 119.914 0.107 0.000 2.357 74 V HA 0.493 4.613 4.120 -0.000 0.000 0.284 74 V C -0.288 175.939 176.094 0.221 0.000 1.018 74 V CA -0.548 61.812 62.300 0.099 0.000 0.841 74 V CB 1.188 32.965 31.823 -0.075 0.000 0.991 74 V HN 0.955 nan 8.190 nan 0.000 0.437 75 W N 4.752 126.096 121.300 0.074 0.000 2.819 75 W HA 0.537 5.197 4.660 -0.000 0.000 0.337 75 W C -0.151 176.417 176.519 0.081 0.000 1.077 75 W CA -0.933 56.456 57.345 0.074 0.000 1.226 75 W CB 1.672 31.150 29.460 0.029 0.000 1.419 75 W HN 0.561 nan 8.180 nan 0.000 0.502 76 N N 0.608 119.431 118.700 0.205 0.000 2.513 76 N HA -0.074 4.666 4.740 -0.000 0.000 0.196 76 N C -0.183 175.456 175.510 0.214 0.000 1.041 76 N CA 0.597 53.682 53.050 0.057 0.000 0.916 76 N CB 0.338 38.863 38.487 0.062 0.000 1.172 76 N HN 0.443 nan 8.380 nan 0.000 0.444 77 E N 1.180 121.528 120.200 0.247 0.000 2.283 77 E HA 0.023 4.373 4.350 -0.000 0.000 0.271 77 E C 0.666 177.448 176.600 0.304 0.000 1.031 77 E CA -0.166 56.370 56.400 0.226 0.000 0.868 77 E CB 1.522 31.252 29.700 0.050 0.000 1.094 77 E HN 0.454 nan 8.360 nan 0.000 0.401 78 E N 1.282 121.583 120.200 0.168 0.000 2.204 78 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 78 E C 0.800 177.304 176.600 -0.161 0.000 0.990 78 E CA 1.307 57.635 56.400 -0.119 0.000 0.821 78 E CB -0.063 29.549 29.700 -0.146 0.000 0.750 78 E HN 0.378 nan 8.360 nan 0.000 0.477 79 E N 1.303 121.462 120.200 -0.069 0.000 2.265 79 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 79 E C 1.514 178.081 176.600 -0.054 0.000 0.996 79 E CA 1.426 57.785 56.400 -0.068 0.000 0.832 79 E CB -0.048 29.622 29.700 -0.049 0.000 0.756 79 E HN 0.512 nan 8.360 nan 0.000 0.491 80 E N 0.314 120.498 120.200 -0.027 0.000 2.435 80 E HA -0.029 4.321 4.350 -0.000 0.000 0.195 80 E C 0.410 177.038 176.600 0.046 0.000 1.029 80 E CA 0.028 56.460 56.400 0.053 0.000 0.865 80 E CB 0.013 29.784 29.700 0.117 0.000 0.833 80 E HN 0.035 nan 8.360 nan 0.000 0.510 81 N N 2.207 120.824 118.700 -0.138 0.000 3.050 81 N HA 0.035 4.775 4.740 -0.000 0.000 0.289 81 N C -0.318 175.061 175.510 -0.218 0.000 1.209 81 N CA -0.180 52.653 53.050 -0.361 0.000 1.154 81 N CB -0.404 37.446 38.487 -1.061 0.000 1.444 81 N HN 0.207 nan 8.380 nan 0.000 0.529 82 I N -0.740 119.775 120.570 -0.091 0.000 2.892 82 I HA 0.117 4.287 4.170 -0.000 0.000 0.287 82 I C 0.797 176.883 176.117 -0.053 0.000 1.205 82 I CA -0.721 60.553 61.300 -0.044 0.000 1.409 82 I CB 0.449 38.462 38.000 0.021 0.000 1.367 82 I HN 0.247 nan 8.210 nan 0.000 0.597 83 S N 2.639 118.320 115.700 -0.031 0.000 2.584 83 S HA 0.075 4.544 4.470 -0.000 0.000 0.270 83 S C 0.625 175.218 174.600 -0.012 0.000 1.346 83 S CA -0.210 57.971 58.200 -0.032 0.000 1.018 83 S CB 1.235 64.422 63.200 -0.022 0.000 0.899 83 S HN 0.766 nan 8.310 nan 0.000 0.542 84 D N 1.710 122.099 120.400 -0.018 0.000 2.123 84 D HA -0.074 4.566 4.640 -0.000 0.000 0.196 84 D C 2.212 178.514 176.300 0.004 0.000 0.992 84 D CA 1.903 55.898 54.000 -0.008 0.000 0.833 84 D CB -0.842 39.952 40.800 -0.011 0.000 0.954 84 D HN 0.726 nan 8.370 nan 0.000 0.455 85 A N 0.516 123.337 122.820 0.000 0.000 1.902 85 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 85 A C 2.140 179.728 177.584 0.007 0.000 1.181 85 A CA 1.917 53.955 52.037 0.001 0.000 0.623 85 A CB -0.735 18.264 19.000 -0.002 0.000 0.818 85 A HN 0.279 nan 8.150 nan 0.000 0.443 86 Q N -0.448 119.365 119.800 0.022 0.000 2.084 86 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 86 Q C 1.976 178.013 176.000 0.062 0.000 0.978 86 Q CA 1.757 57.586 55.803 0.043 0.000 0.844 86 Q CB -0.245 28.540 28.738 0.078 0.000 0.898 86 Q HN 0.722 nan 8.270 nan 0.000 0.426 87 I N 0.422 121.057 120.570 0.108 0.000 2.226 87 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 87 I C 2.541 178.676 176.117 0.029 0.000 1.100 87 I CA 1.219 62.625 61.300 0.177 0.000 1.374 87 I CB -0.234 37.849 38.000 0.138 0.000 1.057 87 I HN 0.300 nan 8.210 nan 0.000 0.413 88 Q N 1.164 120.966 119.800 0.003 0.000 2.124 88 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 88 Q C 2.308 178.277 176.000 -0.052 0.000 0.977 88 Q CA 2.390 58.181 55.803 -0.019 0.000 0.850 88 Q CB -0.294 28.441 28.738 -0.005 0.000 0.901 88 Q HN 0.574 nan 8.270 nan 0.000 0.429 89 S N -0.789 114.874 115.700 -0.061 0.000 2.399 89 S HA -0.234 4.236 4.470 -0.000 0.000 0.231 89 S C 1.938 176.445 174.600 -0.156 0.000 1.022 89 S CA 1.205 59.356 58.200 -0.082 0.000 0.983 89 S CB -0.417 62.746 63.200 -0.063 0.000 0.803 89 S HN 0.447 nan 8.310 nan 0.000 0.480 90 Q N 1.356 120.995 119.800 -0.269 0.000 2.046 90 Q HA 0.009 4.349 4.340 -0.000 0.000 0.200 90 Q C 2.005 177.813 176.000 -0.321 0.000 0.975 90 Q CA 1.688 57.218 55.803 -0.455 0.000 0.836 90 Q CB -0.546 27.561 28.738 -1.051 0.000 0.896 90 Q HN 0.562 nan 8.270 nan 0.000 0.428 91 I N 1.239 121.676 120.570 -0.223 0.000 2.208 91 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 91 I C 1.552 177.625 176.117 -0.074 0.000 1.097 91 I CA 1.535 62.749 61.300 -0.143 0.000 1.363 91 I CB -1.417 36.549 38.000 -0.056 0.000 1.051 91 I HN 0.281 nan 8.210 nan 0.000 0.413 92 D N 0.984 121.351 120.400 -0.055 0.000 2.133 92 D HA -0.178 4.462 4.640 -0.000 0.000 0.195 92 D C 2.263 178.554 176.300 -0.016 0.000 0.997 92 D CA 1.074 55.064 54.000 -0.017 0.000 0.840 92 D CB -0.129 40.659 40.800 -0.020 0.000 0.947 92 D HN 0.191 nan 8.370 nan 0.000 0.452 93 I N 0.769 121.301 120.570 -0.064 0.000 2.179 93 I HA -0.195 3.975 4.170 -0.000 0.000 0.242 93 I C 2.566 178.671 176.117 -0.020 0.000 1.088 93 I CA 0.760 62.027 61.300 -0.056 0.000 1.357 93 I CB -1.141 36.795 38.000 -0.107 0.000 1.051 93 I HN 0.076 nan 8.210 nan 0.000 0.409 94 L N 0.521 121.700 121.223 -0.073 0.000 2.042 94 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 94 L C 2.008 179.038 176.870 0.267 0.000 1.076 94 L CA 1.298 56.135 54.840 -0.007 0.000 0.749 94 L CB -0.804 40.931 42.059 -0.540 0.000 0.893 94 L HN 0.296 nan 8.230 nan 0.000 0.432 95 N N 0.098 118.920 118.700 0.203 0.000 2.573 95 N HA -0.105 4.635 4.740 -0.000 0.000 0.187 95 N C 1.573 177.195 175.510 0.186 0.000 1.107 95 N CA 0.900 54.095 53.050 0.242 0.000 0.918 95 N CB 0.116 38.707 38.487 0.172 0.000 0.966 95 N HN 0.436 nan 8.380 nan 0.000 0.448 96 K N 0.099 120.587 120.400 0.147 0.000 2.172 96 K HA 0.074 4.394 4.320 -0.000 0.000 0.203 96 K C 1.137 177.816 176.600 0.131 0.000 1.040 96 K CA 0.474 56.829 56.287 0.114 0.000 0.974 96 K CB 0.211 32.751 32.500 0.067 0.000 0.857 96 K HN -0.114 nan 8.250 nan 0.000 0.464 97 D N 0.567 121.029 120.400 0.103 0.000 2.123 97 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 97 D C 1.298 177.611 176.300 0.022 0.000 0.992 97 D CA 1.262 55.257 54.000 -0.007 0.000 0.833 97 D CB -0.090 40.512 40.800 -0.329 0.000 0.954 97 D HN 0.092 nan 8.370 nan 0.000 0.455 98 F N 0.013 120.085 119.950 0.204 0.000 2.811 98 F HA 0.113 4.640 4.527 -0.000 0.000 0.301 98 F C 1.766 177.669 175.800 0.172 0.000 1.151 98 F CA 0.219 58.371 58.000 0.253 0.000 1.412 98 F CB 0.378 39.568 39.000 0.317 0.000 1.113 98 F HN -0.234 nan 8.300 nan 0.000 0.579 99 R N 0.040 120.697 120.500 0.262 0.000 2.476 99 R HA 0.104 4.444 4.340 -0.000 0.000 0.276 99 R C 0.549 176.926 176.300 0.129 0.000 0.941 99 R CA -0.154 56.049 56.100 0.172 0.000 1.088 99 R CB -0.158 30.227 30.300 0.143 0.000 1.216 99 R HN 0.106 nan 8.270 nan 0.000 0.533 100 K N 1.007 121.488 120.400 0.135 0.000 3.129 100 K HA -0.161 4.159 4.320 -0.000 0.000 0.273 100 K C -0.047 176.598 176.600 0.076 0.000 1.123 100 K CA 0.392 56.740 56.287 0.101 0.000 0.800 100 K CB -1.131 31.422 32.500 0.087 0.000 1.238 100 K HN 0.201 nan 8.250 nan 0.000 0.492 101 L N 0.780 122.053 121.223 0.082 0.000 2.693 101 L HA 0.073 4.412 4.340 -0.000 0.000 0.235 101 L C 0.597 177.499 176.870 0.053 0.000 1.127 101 L CA -0.338 54.540 54.840 0.063 0.000 0.914 101 L CB 0.015 42.114 42.059 0.067 0.000 1.193 101 L HN 0.281 nan 8.230 nan 0.000 0.502 102 N N 0.173 118.909 118.700 0.060 0.000 2.452 102 N HA -0.084 4.656 4.740 -0.000 0.000 0.266 102 N C 1.035 176.563 175.510 0.031 0.000 1.209 102 N CA 0.625 53.704 53.050 0.049 0.000 0.929 102 N CB 1.256 39.784 38.487 0.068 0.000 1.063 102 N HN 0.084 nan 8.380 nan 0.000 0.472 103 S N 1.213 116.926 115.700 0.022 0.000 2.419 103 S HA -0.244 4.226 4.470 -0.000 0.000 0.235 103 S C 0.836 175.439 174.600 0.005 0.000 1.019 103 S CA 1.131 59.339 58.200 0.013 0.000 0.982 103 S CB -0.362 62.844 63.200 0.010 0.000 0.789 103 S HN 0.756 nan 8.310 nan 0.000 0.490 104 D N 1.089 121.492 120.400 0.005 0.000 2.349 104 D HA 0.094 4.734 4.640 -0.000 0.000 0.224 104 D C 1.471 177.755 176.300 -0.026 0.000 1.029 104 D CA 0.041 54.036 54.000 -0.007 0.000 0.879 104 D CB -0.456 40.343 40.800 -0.003 0.000 0.906 104 D HN 0.330 nan 8.370 nan 0.000 0.528 105 V N 1.176 121.078 119.914 -0.021 0.000 2.688 105 V HA -0.259 3.861 4.120 -0.000 0.000 0.256 105 V C 2.230 178.300 176.094 -0.039 0.000 1.084 105 V CA 2.209 64.485 62.300 -0.039 0.000 1.103 105 V CB -0.778 31.036 31.823 -0.015 0.000 0.688 105 V HN 0.460 nan 8.190 nan 0.000 0.480 106 S N -0.892 114.792 115.700 -0.026 0.000 2.465 106 S HA -0.283 4.187 4.470 -0.000 0.000 0.241 106 S C 1.716 176.292 174.600 -0.040 0.000 1.000 106 S CA 1.598 59.782 58.200 -0.028 0.000 0.964 106 S CB -0.486 62.703 63.200 -0.018 0.000 0.763 106 S HN 0.792 nan 8.310 nan 0.000 0.512 107 Q N 0.703 120.477 119.800 -0.045 0.000 2.369 107 Q HA 0.137 4.477 4.340 -0.000 0.000 0.206 107 Q C 0.057 176.009 176.000 -0.080 0.000 0.963 107 Q CA 0.323 56.096 55.803 -0.049 0.000 0.894 107 Q CB -0.215 28.502 28.738 -0.035 0.000 0.965 107 Q HN 0.448 nan 8.270 nan 0.000 0.475 108 V N 3.689 123.551 119.914 -0.087 0.000 2.540 108 V HA 0.003 4.123 4.120 -0.000 0.000 0.297 108 V C -2.016 174.005 176.094 -0.121 0.000 1.024 108 V CA -1.021 61.225 62.300 -0.089 0.000 1.105 108 V CB -0.054 31.737 31.823 -0.053 0.000 0.938 108 V HN 0.125 nan 8.190 nan 0.000 0.482 109 P HA 0.029 nan 4.420 nan 0.000 0.262 109 P C 0.961 178.089 177.300 -0.286 0.000 1.182 109 P CA 0.268 63.107 63.100 -0.435 0.000 0.761 109 P CB 0.496 31.593 31.700 -1.006 0.000 0.795 110 S N 1.650 117.205 115.700 -0.241 0.000 2.440 110 S HA -0.161 4.309 4.470 -0.000 0.000 0.238 110 S C 1.796 176.301 174.600 -0.158 0.000 1.010 110 S CA 1.170 59.282 58.200 -0.146 0.000 0.972 110 S CB -1.260 61.871 63.200 -0.115 0.000 0.774 110 S HN 0.240 nan 8.310 nan 0.000 0.501 111 V N -0.083 119.654 119.914 -0.296 0.000 2.527 111 V HA -0.143 3.977 4.120 -0.000 0.000 0.255 111 V C 1.572 177.479 176.094 -0.313 0.000 1.081 111 V CA 1.580 63.648 62.300 -0.386 0.000 1.092 111 V CB -0.699 30.727 31.823 -0.663 0.000 0.673 111 V HN 0.740 nan 8.190 nan 0.000 0.470 112 W N -1.074 120.175 121.300 -0.084 0.000 2.846 112 W HA 0.283 4.943 4.660 -0.000 0.000 0.391 112 W C 2.200 178.682 176.519 -0.063 0.000 1.011 112 W CA 0.359 57.665 57.345 -0.064 0.000 1.832 112 W CB -0.615 28.796 29.460 -0.082 0.000 1.151 112 W HN 0.444 nan 8.180 nan 0.000 0.582 113 S N 0.784 116.548 115.700 0.106 0.000 2.400 113 S HA -0.310 4.159 4.470 -0.000 0.000 0.232 113 S C 1.481 176.117 174.600 0.061 0.000 1.025 113 S CA 1.891 60.125 58.200 0.057 0.000 0.993 113 S CB -1.049 62.159 63.200 0.013 0.000 0.808 113 S HN 0.523 nan 8.310 nan 0.000 0.478 114 N N 1.535 120.278 118.700 0.073 0.000 2.443 114 N HA -0.020 4.720 4.740 -0.000 0.000 0.184 114 N C 1.558 177.108 175.510 0.067 0.000 1.037 114 N CA 1.175 54.263 53.050 0.063 0.000 0.896 114 N CB -0.484 38.040 38.487 0.063 0.000 0.959 114 N HN 0.464 nan 8.380 nan 0.000 0.442 115 L N -0.019 121.254 121.223 0.084 0.000 2.590 115 L HA 0.325 4.665 4.340 -0.000 0.000 0.227 115 L C 0.326 177.215 176.870 0.031 0.000 1.099 115 L CA -0.306 54.566 54.840 0.053 0.000 0.872 115 L CB 0.006 42.087 42.059 0.038 0.000 1.088 115 L HN 0.153 nan 8.230 nan 0.000 0.479 116 I N 1.210 121.802 120.570 0.036 0.000 2.598 116 I HA 0.110 4.279 4.170 -0.000 0.000 0.284 116 I C 0.607 176.753 176.117 0.049 0.000 1.140 116 I CA 0.066 61.383 61.300 0.027 0.000 1.420 116 I CB 0.695 38.705 38.000 0.016 0.000 1.387 116 I HN -0.002 nan 8.210 nan 0.000 0.553 117 A N 5.222 128.089 122.820 0.078 0.000 2.324 117 A HA 0.389 4.708 4.320 -0.000 0.000 0.330 117 A C -0.635 177.019 177.584 0.117 0.000 1.165 117 A CA -0.590 51.502 52.037 0.092 0.000 0.813 117 A CB 0.971 20.030 19.000 0.098 0.000 1.197 117 A HN 0.681 nan 8.150 nan 0.000 0.484 118 D N 2.723 123.178 120.400 0.091 0.000 2.380 118 D HA 0.246 4.886 4.640 -0.000 0.000 0.230 118 D C 0.769 177.125 176.300 0.093 0.000 1.154 118 D CA -0.231 53.829 54.000 0.100 0.000 0.859 118 D CB 0.586 41.431 40.800 0.075 0.000 1.045 118 D HN 0.420 nan 8.370 nan 0.000 0.495 119 L N 3.120 124.416 121.223 0.122 0.000 2.376 119 L HA 0.083 4.423 4.340 -0.000 0.000 0.219 119 L C 1.600 178.518 176.870 0.080 0.000 1.133 119 L CA 0.677 55.571 54.840 0.090 0.000 0.816 119 L CB -0.530 41.594 42.059 0.109 0.000 0.933 119 L HN 0.745 nan 8.230 nan 0.000 0.449 120 G N 1.585 110.439 108.800 0.090 0.000 2.249 120 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.273 120 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.273 120 G C -0.028 174.880 174.900 0.013 0.000 1.036 120 G CA 0.177 45.307 45.100 0.050 0.000 0.824 120 G HN 0.368 nan 8.290 nan 0.000 0.504 121 I N -0.408 120.177 120.570 0.026 0.000 2.509 121 I HA 0.571 4.741 4.170 -0.000 0.000 0.293 121 I C 0.121 176.121 176.117 -0.194 0.000 1.020 121 I CA -0.802 60.408 61.300 -0.150 0.000 1.088 121 I CB 1.940 39.781 38.000 -0.265 0.000 1.267 121 I HN 0.122 nan 8.210 nan 0.000 0.430 122 E N 4.425 124.413 120.200 -0.354 0.000 2.359 122 E HA 0.656 5.006 4.350 -0.000 0.000 0.266 122 E C -1.668 174.621 176.600 -0.518 0.000 0.920 122 E CA -0.746 55.515 56.400 -0.232 0.000 0.788 122 E CB 2.805 32.498 29.700 -0.011 0.000 1.279 122 E HN 0.246 nan 8.360 nan 0.000 0.438 123 F N 1.093 121.043 119.950 0.001 0.000 2.576 123 F HA 0.562 5.089 4.527 -0.000 0.000 0.313 123 F C -0.607 175.248 175.800 0.092 0.000 1.078 123 F CA -0.974 56.989 58.000 -0.061 0.000 0.921 123 F CB 1.257 40.145 39.000 -0.187 0.000 1.232 123 F HN 0.360 nan 8.300 nan 0.000 0.459 124 F N 0.014 120.022 119.950 0.097 0.000 2.601 124 F HA 0.733 5.260 4.527 -0.000 0.000 0.309 124 F C -1.683 174.144 175.800 0.045 0.000 1.089 124 F CA -1.525 56.508 58.000 0.055 0.000 0.940 124 F CB 0.941 39.960 39.000 0.032 0.000 1.273 124 F HN 0.255 nan 8.300 nan 0.000 0.450 125 L N 3.706 125.002 121.223 0.122 0.000 2.462 125 L HA 0.419 4.759 4.340 -0.000 0.000 0.272 125 L C 0.919 177.880 176.870 0.152 0.000 1.166 125 L CA -0.425 54.433 54.840 0.030 0.000 0.880 125 L CB 0.555 42.632 42.059 0.030 0.000 1.142 125 L HN 0.972 nan 8.230 nan 0.000 0.473 126 A N 2.601 125.460 122.820 0.065 0.000 2.561 126 A HA 0.187 4.507 4.320 -0.000 0.000 0.234 126 A C 1.162 178.927 177.584 0.301 0.000 1.055 126 A CA 0.475 52.669 52.037 0.262 0.000 0.756 126 A CB 0.131 19.406 19.000 0.457 0.000 0.986 126 A HN 0.900 nan 8.150 nan 0.000 0.505 127 T N -1.295 113.458 114.554 0.332 0.000 2.990 127 T HA 0.240 4.590 4.350 -0.000 0.000 0.250 127 T C 0.442 175.258 174.700 0.193 0.000 1.041 127 T CA 0.153 62.386 62.100 0.221 0.000 1.010 127 T CB 0.129 69.097 68.868 0.167 0.000 1.003 127 T HN 0.505 nan 8.240 nan 0.000 0.499 128 K N 3.213 123.757 120.400 0.240 0.000 2.345 128 K HA 0.415 4.735 4.320 -0.000 0.000 0.255 128 K C -0.965 175.768 176.600 0.222 0.000 0.934 128 K CA -0.543 55.851 56.287 0.179 0.000 0.801 128 K CB 2.140 34.720 32.500 0.132 0.000 1.137 128 K HN 0.428 nan 8.250 nan 0.000 0.424 129 D N 1.728 122.146 120.400 0.029 0.000 2.433 129 D HA 0.170 4.810 4.640 -0.000 0.000 0.255 129 D C -1.779 174.330 176.300 -0.319 0.000 1.226 129 D CA -1.746 52.042 54.000 -0.354 0.000 1.015 129 D CB 0.230 40.750 40.800 -0.466 0.000 1.091 129 D HN 0.070 nan 8.370 nan 0.000 0.527 130 P HA -0.044 nan 4.420 nan 0.000 0.223 130 P C 0.093 177.286 177.300 -0.178 0.000 1.144 130 P CA 1.190 64.105 63.100 -0.308 0.000 0.783 130 P CB -0.040 31.357 31.700 -0.505 0.000 0.771 131 N N -2.132 116.448 118.700 -0.200 0.000 2.299 131 N HA 0.192 4.932 4.740 -0.000 0.000 0.187 131 N C 1.086 176.555 175.510 -0.069 0.000 1.099 131 N CA 0.593 53.574 53.050 -0.116 0.000 0.867 131 N CB 0.191 38.609 38.487 -0.116 0.000 0.974 131 N HN 0.044 nan 8.380 nan 0.000 0.477 132 G N 0.363 109.128 108.800 -0.058 0.000 2.159 132 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.227 132 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.227 132 G C -0.436 174.457 174.900 -0.011 0.000 0.986 132 G CA -0.524 44.565 45.100 -0.018 0.000 0.651 132 G HN 0.208 nan 8.290 nan 0.000 0.523 133 N N 0.792 119.475 118.700 -0.028 0.000 2.515 133 N HA 0.385 5.125 4.740 -0.000 0.000 0.279 133 N C 0.373 175.892 175.510 0.016 0.000 1.164 133 N CA -0.377 52.666 53.050 -0.010 0.000 0.982 133 N CB 0.551 39.024 38.487 -0.023 0.000 1.170 133 N HN 0.178 nan 8.380 nan 0.000 0.474 134 Q N 0.396 120.215 119.800 0.031 0.000 2.361 134 Q HA 0.110 4.450 4.340 -0.000 0.000 0.276 134 Q C 0.163 176.207 176.000 0.074 0.000 1.022 134 Q CA 0.679 56.515 55.803 0.055 0.000 0.898 134 Q CB 0.418 29.184 28.738 0.046 0.000 1.246 134 Q HN 0.535 nan 8.270 nan 0.000 0.410 135 T N -0.933 113.688 114.554 0.111 0.000 2.900 135 T HA 0.325 4.675 4.350 -0.000 0.000 0.303 135 T C 0.761 175.534 174.700 0.122 0.000 1.142 135 T CA -0.141 62.046 62.100 0.145 0.000 1.007 135 T CB 1.088 70.116 68.868 0.267 0.000 1.156 135 T HN 0.652 nan 8.240 nan 0.000 0.490 136 T N -0.091 114.517 114.554 0.091 0.000 3.113 136 T HA 0.306 4.656 4.350 -0.000 0.000 0.256 136 T C 1.671 176.394 174.700 0.038 0.000 1.131 136 T CA 0.986 63.121 62.100 0.058 0.000 1.074 136 T CB -0.426 68.459 68.868 0.028 0.000 0.944 136 T HN 1.686 nan 8.240 nan 0.000 0.516 137 G N 1.184 110.010 108.800 0.043 0.000 2.148 137 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.254 137 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.254 137 G C -0.054 174.695 174.900 -0.252 0.000 0.981 137 G CA 0.209 45.263 45.100 -0.076 0.000 0.670 137 G HN 0.666 nan 8.290 nan 0.000 0.528 138 I N 1.596 122.056 120.570 -0.183 0.000 2.478 138 I HA 0.440 4.610 4.170 -0.000 0.000 0.287 138 I C 0.481 176.504 176.117 -0.156 0.000 1.042 138 I CA -0.408 60.759 61.300 -0.222 0.000 1.067 138 I CB 2.154 40.080 38.000 -0.123 0.000 1.233 138 I HN 0.221 nan 8.210 nan 0.000 0.431 139 T N 3.134 117.561 114.554 -0.212 0.000 2.907 139 T HA 0.661 5.011 4.350 -0.000 0.000 0.284 139 T C -0.199 174.506 174.700 0.008 0.000 1.004 139 T CA -0.832 61.245 62.100 -0.038 0.000 1.063 139 T CB 1.447 70.346 68.868 0.052 0.000 0.992 139 T HN 0.538 nan 8.240 nan 0.000 0.483 140 R N 1.525 122.079 120.500 0.090 0.000 2.502 140 R HA 0.561 4.901 4.340 -0.000 0.000 0.300 140 R C -1.021 175.430 176.300 0.251 0.000 0.984 140 R CA -0.712 55.501 56.100 0.189 0.000 0.882 140 R CB 2.242 32.648 30.300 0.177 0.000 1.180 140 R HN 0.725 nan 8.270 nan 0.000 0.444 141 T N 2.382 117.075 114.554 0.232 0.000 2.847 141 T HA 0.184 4.534 4.350 -0.000 0.000 0.291 141 T C -0.606 173.928 174.700 -0.277 0.000 0.998 141 T CA -0.630 61.499 62.100 0.048 0.000 0.967 141 T CB 1.736 70.617 68.868 0.022 0.000 0.954 141 T HN 0.431 nan 8.240 nan 0.000 0.441 142 Q N 1.925 121.411 119.800 -0.522 0.000 2.327 142 Q HA 0.485 4.825 4.340 -0.000 0.000 0.254 142 Q C -0.448 175.228 176.000 -0.540 0.000 0.952 142 Q CA 0.011 55.139 55.803 -1.124 0.000 0.884 142 Q CB 0.781 28.894 28.738 -1.043 0.000 1.224 142 Q HN 0.661 nan 8.270 nan 0.000 0.422 143 T N 0.500 114.766 114.554 -0.481 0.000 2.900 143 T HA 0.285 4.635 4.350 -0.000 0.000 0.303 143 T C 0.368 174.967 174.700 -0.168 0.000 1.142 143 T CA -0.132 61.853 62.100 -0.192 0.000 1.007 143 T CB 1.339 70.216 68.868 0.015 0.000 1.156 143 T HN 0.691 nan 8.240 nan 0.000 0.490 144 S N 1.540 117.170 115.700 -0.117 0.000 2.548 144 S HA 0.199 4.669 4.470 -0.000 0.000 0.215 144 S C 0.651 175.183 174.600 -0.113 0.000 0.976 144 S CA -0.194 57.946 58.200 -0.100 0.000 0.908 144 S CB -0.138 63.012 63.200 -0.084 0.000 0.781 144 S HN 0.513 nan 8.310 nan 0.000 0.519 145 V N 3.705 123.525 119.914 -0.155 0.000 2.572 145 V HA 0.183 4.303 4.120 -0.000 0.000 0.291 145 V C 1.759 177.685 176.094 -0.280 0.000 1.039 145 V CA 0.714 62.816 62.300 -0.329 0.000 1.055 145 V CB 0.852 32.305 31.823 -0.616 0.000 0.969 145 V HN 0.699 nan 8.190 nan 0.000 0.482 146 T N 0.941 115.352 114.554 -0.238 0.000 3.022 146 T HA 0.267 4.617 4.350 -0.000 0.000 0.250 146 T C -0.009 174.752 174.700 0.101 0.000 1.060 146 T CA 0.109 62.204 62.100 -0.008 0.000 1.013 146 T CB -0.068 68.859 68.868 0.098 0.000 0.982 146 T HN 0.618 nan 8.240 nan 0.000 0.508 147 F N -0.374 119.403 119.950 -0.288 0.000 2.665 147 F HA 0.771 5.298 4.527 -0.000 0.000 0.308 147 F C -1.980 173.542 175.800 -0.463 0.000 1.112 147 F CA -2.451 55.422 58.000 -0.212 0.000 0.972 147 F CB 0.800 39.754 39.000 -0.077 0.000 1.295 147 F HN -0.148 nan 8.300 nan 0.000 0.440 148 F N 0.636 120.644 119.950 0.097 0.000 2.575 148 F HA 0.834 5.361 4.527 -0.000 0.000 0.330 148 F C 0.530 176.411 175.800 0.135 0.000 1.056 148 F CA -0.388 57.614 58.000 0.003 0.000 0.964 148 F CB 2.425 41.436 39.000 0.018 0.000 1.258 148 F HN 0.834 nan 8.300 nan 0.000 0.484 149 T N -4.086 110.614 114.554 0.244 0.000 2.831 149 T HA 0.291 4.641 4.350 -0.000 0.000 0.287 149 T C 0.676 175.348 174.700 -0.047 0.000 1.070 149 T CA -0.092 62.083 62.100 0.125 0.000 1.010 149 T CB 1.113 70.044 68.868 0.105 0.000 1.264 149 T HN 0.660 nan 8.240 nan 0.000 0.532 150 T N -1.133 113.252 114.554 -0.282 0.000 3.155 150 T HA 0.030 4.380 4.350 -0.000 0.000 0.264 150 T C 1.649 176.176 174.700 -0.289 0.000 1.160 150 T CA 0.715 62.391 62.100 -0.708 0.000 1.075 150 T CB -0.721 67.787 68.868 -0.601 0.000 0.921 150 T HN 0.457 nan 8.240 nan 0.000 0.533 151 S N 1.536 117.185 115.700 -0.086 0.000 2.607 151 S HA 0.039 4.509 4.470 -0.000 0.000 0.224 151 S C 0.375 175.020 174.600 0.076 0.000 0.969 151 S CA 0.226 58.429 58.200 0.005 0.000 0.927 151 S CB -0.297 62.912 63.200 0.014 0.000 0.772 151 S HN 0.567 nan 8.310 nan 0.000 0.533 152 D N 0.139 120.602 120.400 0.106 0.000 3.091 152 D HA -0.126 4.514 4.640 -0.000 0.000 0.216 152 D C 0.541 176.918 176.300 0.127 0.000 1.129 152 D CA 0.683 54.754 54.000 0.118 0.000 0.913 152 D CB -1.451 39.438 40.800 0.147 0.000 1.101 152 D HN 0.409 nan 8.370 nan 0.000 0.426 153 E N 0.174 120.473 120.200 0.165 0.000 2.209 153 E HA -0.089 4.261 4.350 -0.000 0.000 0.196 153 E C 2.024 178.722 176.600 0.164 0.000 0.993 153 E CA 0.942 57.479 56.400 0.229 0.000 0.819 153 E CB 0.093 29.943 29.700 0.250 0.000 0.745 153 E HN 0.342 nan 8.360 nan 0.000 0.477 154 V N 0.697 120.538 119.914 -0.121 0.000 3.141 154 V HA -0.144 3.976 4.120 -0.000 0.000 0.265 154 V C 1.040 176.666 176.094 -0.781 0.000 1.126 154 V CA 1.357 63.247 62.300 -0.684 0.000 1.141 154 V CB -0.159 31.055 31.823 -1.015 0.000 0.743 154 V HN 0.184 nan 8.190 nan 0.000 0.492 155 K N -0.663 119.252 120.400 -0.808 0.000 2.387 155 K HA 0.223 4.543 4.320 -0.000 0.000 0.198 155 K C -0.628 175.500 176.600 -0.786 0.000 1.022 155 K CA 0.069 55.706 56.287 -1.084 0.000 1.128 155 K CB 0.288 31.981 32.500 -1.346 0.000 0.853 155 K HN 0.395 nan 8.250 nan 0.000 0.523 156 F N -0.609 119.259 119.950 -0.136 0.000 2.539 156 F HA 0.297 4.824 4.527 -0.000 0.000 0.318 156 F C 0.988 176.779 175.800 -0.015 0.000 1.135 156 F CA -1.001 56.976 58.000 -0.039 0.000 0.915 156 F CB 1.637 40.619 39.000 -0.031 0.000 1.176 156 F HN -0.178 nan 8.300 nan 0.000 0.440 157 A N 1.333 124.252 122.820 0.165 0.000 1.940 157 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 157 A C 2.247 179.892 177.584 0.102 0.000 1.176 157 A CA 2.206 54.305 52.037 0.104 0.000 0.631 157 A CB -0.907 18.141 19.000 0.079 0.000 0.814 157 A HN 0.800 nan 8.150 nan 0.000 0.446 158 S N 0.374 116.148 115.700 0.123 0.000 2.419 158 S HA -0.120 4.350 4.470 -0.000 0.000 0.233 158 S C 1.558 176.183 174.600 0.042 0.000 1.016 158 S CA 1.510 59.746 58.200 0.061 0.000 0.974 158 S CB -0.717 62.500 63.200 0.028 0.000 0.786 158 S HN 0.913 nan 8.310 nan 0.000 0.492 159 S N -0.138 115.614 115.700 0.087 0.000 2.583 159 S HA 0.593 5.063 4.470 -0.000 0.000 0.239 159 S C 1.203 175.871 174.600 0.112 0.000 0.966 159 S CA -0.033 58.209 58.200 0.069 0.000 0.973 159 S CB -0.160 63.089 63.200 0.082 0.000 0.794 159 S HN 1.396 nan 8.310 nan 0.000 0.463 160 G N -0.198 108.665 108.800 0.105 0.000 2.136 160 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.242 160 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.242 160 G C 0.443 175.476 174.900 0.223 0.000 0.989 160 G CA -0.072 45.104 45.100 0.126 0.000 0.682 160 G HN 1.030 nan 8.290 nan 0.000 0.522 161 G N -0.794 108.094 108.800 0.147 0.000 3.194 161 G HA2 0.686 4.646 3.960 -0.000 0.000 0.160 161 G HA3 0.686 4.646 3.960 -0.000 0.000 0.160 161 G C -0.471 174.435 174.900 0.010 0.000 1.267 161 G CA 0.529 45.628 45.100 -0.003 0.000 0.962 161 G HN 0.676 nan 8.290 nan 0.000 0.612 162 E N -0.058 120.150 120.200 0.012 0.000 2.290 162 E HA 0.378 4.728 4.350 -0.000 0.000 0.274 162 E C -1.602 175.010 176.600 0.020 0.000 0.889 162 E CA -0.655 55.757 56.400 0.021 0.000 0.760 162 E CB 1.473 31.153 29.700 -0.034 0.000 1.206 162 E HN 0.215 nan 8.360 nan 0.000 0.419 163 D N 2.084 122.474 120.400 -0.017 0.000 2.443 163 D HA 0.279 4.919 4.640 -0.000 0.000 0.239 163 D C -0.227 176.057 176.300 -0.026 0.000 1.136 163 D CA 0.352 54.346 54.000 -0.010 0.000 0.879 163 D CB 0.876 41.709 40.800 0.057 0.000 1.195 163 D HN 0.535 nan 8.370 nan 0.000 0.443 164 A N 2.402 125.281 122.820 0.099 0.000 2.445 164 A HA 0.196 4.516 4.320 -0.000 0.000 0.242 164 A C -0.282 177.454 177.584 0.253 0.000 1.075 164 A CA -0.270 51.866 52.037 0.165 0.000 0.777 164 A CB 0.123 19.298 19.000 0.293 0.000 1.013 164 A HN 0.430 nan 8.150 nan 0.000 0.493 165 W N 0.776 122.039 121.300 -0.062 0.000 2.183 165 W HA 0.448 5.108 4.660 -0.000 0.000 0.348 165 W C -2.205 174.357 176.519 0.072 0.000 1.257 165 W CA -2.216 55.076 57.345 -0.088 0.000 1.324 165 W CB -0.718 28.506 29.460 -0.393 0.000 1.144 165 W HN 0.394 nan 8.180 nan 0.000 0.622 166 P HA -0.001 nan 4.420 nan 0.000 0.260 166 P C 0.351 177.864 177.300 0.355 0.000 1.185 166 P CA 0.737 64.009 63.100 0.286 0.000 0.763 166 P CB 0.310 32.145 31.700 0.226 0.000 0.776 167 A N 4.351 127.344 122.820 0.288 0.000 2.121 167 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 167 A C 1.604 179.392 177.584 0.341 0.000 1.154 167 A CA 1.461 53.713 52.037 0.358 0.000 0.679 167 A CB -0.687 18.506 19.000 0.321 0.000 0.795 167 A HN 0.575 nan 8.150 nan 0.000 0.458 168 D N -1.031 119.441 120.400 0.120 0.000 2.355 168 D HA -0.043 4.597 4.640 -0.000 0.000 0.218 168 D C 1.525 177.499 176.300 -0.543 0.000 1.004 168 D CA 0.531 54.441 54.000 -0.151 0.000 0.880 168 D CB -0.191 40.544 40.800 -0.109 0.000 0.911 168 D HN 0.506 nan 8.370 nan 0.000 0.528 169 R N -1.712 118.623 120.500 -0.276 0.000 2.435 169 R HA 0.217 4.557 4.340 -0.000 0.000 0.221 169 R C -0.304 175.753 176.300 -0.404 0.000 0.885 169 R CA 0.021 55.845 56.100 -0.460 0.000 1.018 169 R CB 0.764 30.840 30.300 -0.373 0.000 1.259 169 R HN 0.087 nan 8.270 nan 0.000 0.597 170 Y N 0.013 120.482 120.300 0.282 0.000 2.524 170 Y HA 0.342 4.892 4.550 -0.000 0.000 0.347 170 Y C -0.810 175.245 175.900 0.258 0.000 1.005 170 Y CA -1.492 56.772 58.100 0.273 0.000 1.025 170 Y CB 1.630 40.201 38.460 0.185 0.000 1.275 170 Y HN -0.202 nan 8.280 nan 0.000 0.460 171 L N 4.411 125.676 121.223 0.071 0.000 2.325 171 L HA 0.358 4.698 4.340 -0.000 0.000 0.284 171 L C -0.558 176.087 176.870 -0.375 0.000 1.089 171 L CA -0.246 54.367 54.840 -0.378 0.000 0.836 171 L CB -0.151 41.419 42.059 -0.816 0.000 1.184 171 L HN 0.540 nan 8.230 nan 0.000 0.444 172 N N 7.033 125.519 118.700 -0.357 0.000 2.430 172 N HA 0.301 5.040 4.740 -0.000 0.000 0.265 172 N C -0.811 174.311 175.510 -0.646 0.000 1.100 172 N CA 0.041 52.721 53.050 -0.617 0.000 0.961 172 N CB 1.274 39.356 38.487 -0.674 0.000 1.075 172 N HN 0.566 nan 8.380 nan 0.000 0.478 173 I N 2.161 122.290 120.570 -0.734 0.000 2.410 173 I HA 0.325 4.495 4.170 -0.000 0.000 0.286 173 I C -0.212 175.592 176.117 -0.521 0.000 1.009 173 I CA -0.759 60.258 61.300 -0.471 0.000 1.111 173 I CB 1.529 39.320 38.000 -0.348 0.000 1.262 173 I HN 0.272 nan 8.210 nan 0.000 0.443 174 W N 5.648 126.785 121.300 -0.270 0.000 2.438 174 W HA 0.563 5.223 4.660 -0.000 0.000 0.324 174 W C -0.704 175.602 176.519 -0.354 0.000 1.119 174 W CA -0.660 56.526 57.345 -0.266 0.000 1.221 174 W CB 2.111 31.415 29.460 -0.260 0.000 1.253 174 W HN 0.096 nan 8.180 nan 0.000 0.555 175 V N 3.689 123.506 119.914 -0.160 0.000 2.483 175 V HA 0.343 4.463 4.120 -0.000 0.000 0.297 175 V C 0.147 176.188 176.094 -0.088 0.000 1.027 175 V CA -0.607 61.536 62.300 -0.261 0.000 0.855 175 V CB 1.125 32.613 31.823 -0.557 0.000 0.995 175 V HN 0.715 nan 8.190 nan 0.000 0.424 176 C N 2.006 121.296 119.300 -0.016 0.000 3.213 176 C HA 0.670 5.130 4.460 -0.000 0.000 0.319 176 C C 1.332 176.449 174.990 0.212 0.000 1.386 176 C CA -0.530 58.554 59.018 0.109 0.000 1.494 176 C CB 1.549 29.327 27.740 0.064 0.000 1.905 176 C HN 0.916 nan 8.230 nan 0.000 0.456 177 H N -0.341 118.852 119.070 0.205 0.000 2.384 177 H HA 0.396 4.952 4.556 -0.000 0.000 0.300 177 H C 0.195 175.626 175.328 0.171 0.000 1.057 177 H CA 1.663 57.814 56.048 0.172 0.000 1.370 177 H CB 0.237 30.103 29.762 0.173 0.000 1.417 177 H HN 0.544 nan 8.280 nan 0.000 0.527 178 V N 1.769 121.791 119.914 0.181 0.000 2.577 178 V HA 0.305 4.425 4.120 -0.000 0.000 0.303 178 V C -0.819 175.419 176.094 0.240 0.000 1.042 178 V CA -0.777 61.591 62.300 0.113 0.000 0.872 178 V CB 2.182 34.089 31.823 0.141 0.000 0.998 178 V HN 0.136 nan 8.190 nan 0.000 0.423 179 L N 4.819 126.141 121.223 0.165 0.000 2.365 179 L HA 0.688 5.028 4.340 -0.000 0.000 0.273 179 L C -0.434 176.513 176.870 0.128 0.000 1.000 179 L CA -0.611 54.352 54.840 0.206 0.000 0.819 179 L CB 2.291 44.469 42.059 0.199 0.000 1.284 179 L HN 0.578 nan 8.230 nan 0.000 0.418 180 K N 1.195 121.682 120.400 0.146 0.000 2.435 180 K HA 0.476 4.796 4.320 -0.000 0.000 0.251 180 K C -0.525 176.096 176.600 0.035 0.000 0.954 180 K CA -0.696 55.628 56.287 0.062 0.000 0.820 180 K CB 2.484 34.997 32.500 0.021 0.000 1.292 180 K HN 0.667 nan 8.250 nan 0.000 0.436 181 S N 0.290 115.994 115.700 0.005 0.000 2.617 181 S HA 0.038 4.508 4.470 -0.000 0.000 0.259 181 S C 1.044 175.648 174.600 0.006 0.000 1.301 181 S CA -0.119 58.074 58.200 -0.011 0.000 0.984 181 S CB 0.753 63.959 63.200 0.010 0.000 0.954 181 S HN 0.581 nan 8.310 nan 0.000 0.572 182 E N 0.501 120.701 120.200 -0.000 0.000 2.130 182 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 182 E C 1.452 178.067 176.600 0.024 0.000 0.998 182 E CA 1.821 58.231 56.400 0.017 0.000 0.806 182 E CB -0.602 29.106 29.700 0.014 0.000 0.738 182 E HN 0.765 nan 8.360 nan 0.000 0.459 183 I N -4.898 115.683 120.570 0.018 0.000 3.861 183 I HA 0.392 4.562 4.170 -0.000 0.000 0.329 183 I C 1.033 177.148 176.117 -0.005 0.000 1.321 183 I CA 0.543 61.850 61.300 0.013 0.000 1.126 183 I CB 0.242 38.254 38.000 0.020 0.000 1.018 183 I HN 0.097 nan 8.210 nan 0.000 0.407 184 G N 1.225 110.017 108.800 -0.013 0.000 2.144 184 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 184 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 184 G C -0.098 174.768 174.900 -0.057 0.000 0.988 184 G CA -0.253 44.816 45.100 -0.053 0.000 0.659 184 G HN 0.595 nan 8.290 nan 0.000 0.522 185 Q N 0.677 120.459 119.800 -0.029 0.000 2.314 185 Q HA 0.380 4.720 4.340 -0.000 0.000 0.258 185 Q C -0.187 175.793 176.000 -0.034 0.000 0.954 185 Q CA -0.369 55.417 55.803 -0.029 0.000 0.890 185 Q CB 1.157 29.892 28.738 -0.005 0.000 1.210 185 Q HN 0.300 nan 8.270 nan 0.000 0.410 186 D N 2.696 123.067 120.400 -0.048 0.000 2.390 186 D HA 0.210 4.850 4.640 -0.000 0.000 0.249 186 D C -0.620 175.652 176.300 -0.047 0.000 1.144 186 D CA 0.091 54.062 54.000 -0.048 0.000 0.880 186 D CB 0.542 41.307 40.800 -0.059 0.000 1.182 186 D HN 0.482 nan 8.370 nan 0.000 0.451 187 I N -0.131 120.423 120.570 -0.028 0.000 2.934 187 I HA 0.291 4.461 4.170 -0.000 0.000 0.306 187 I C 0.377 176.468 176.117 -0.042 0.000 1.110 187 I CA -0.970 60.309 61.300 -0.034 0.000 1.019 187 I CB 2.015 40.034 38.000 0.030 0.000 1.227 187 I HN 0.199 nan 8.210 nan 0.000 0.434 188 L N 2.499 123.662 121.223 -0.101 0.000 2.416 188 L HA 0.528 4.868 4.340 -0.000 0.000 0.216 188 L C 0.990 177.865 176.870 0.008 0.000 1.098 188 L CA 0.565 55.337 54.840 -0.114 0.000 0.840 188 L CB -0.048 41.822 42.059 -0.314 0.000 0.981 188 L HN 0.943 nan 8.230 nan 0.000 0.462 189 G N -0.976 107.874 108.800 0.083 0.000 2.466 189 G HA2 0.450 4.410 3.960 -0.000 0.000 0.291 189 G HA3 0.450 4.410 3.960 -0.000 0.000 0.291 189 G C -2.205 172.881 174.900 0.311 0.000 1.460 189 G CA -0.387 44.813 45.100 0.167 0.000 0.791 189 G HN -0.011 nan 8.290 nan 0.000 0.505 190 Y N -1.669 118.703 120.300 0.120 0.000 2.592 190 Y HA 0.863 5.413 4.550 -0.000 0.000 0.334 190 Y C -0.370 175.586 175.900 0.093 0.000 1.136 190 Y CA -1.034 57.142 58.100 0.128 0.000 1.042 190 Y CB 1.169 39.685 38.460 0.095 0.000 1.325 190 Y HN 1.301 nan 8.280 nan 0.000 0.457 191 A N 2.294 125.161 122.820 0.078 0.000 2.386 191 A HA 0.697 5.017 4.320 -0.000 0.000 0.308 191 A C -1.435 176.129 177.584 -0.034 0.000 1.128 191 A CA -0.995 51.009 52.037 -0.054 0.000 0.789 191 A CB 2.006 20.971 19.000 -0.058 0.000 1.325 191 A HN 0.854 nan 8.150 nan 0.000 0.437 192 Q N 0.575 120.383 119.800 0.014 0.000 2.293 192 Q HA 0.587 4.927 4.340 -0.000 0.000 0.261 192 Q C -1.528 174.462 176.000 -0.017 0.000 0.960 192 Q CA -0.444 55.399 55.803 0.066 0.000 0.882 192 Q CB 0.782 29.617 28.738 0.162 0.000 1.275 192 Q HN 0.590 nan 8.270 nan 0.000 0.445 193 F N 3.868 123.832 119.950 0.024 0.000 2.440 193 F HA 0.278 4.805 4.527 -0.000 0.000 0.323 193 F C -1.497 174.257 175.800 -0.076 0.000 1.192 193 F CA -1.388 56.577 58.000 -0.059 0.000 1.252 193 F CB 0.135 39.089 39.000 -0.076 0.000 1.214 193 F HN 0.534 nan 8.300 nan 0.000 0.578 194 P HA 0.145 nan 4.420 nan 0.000 0.269 194 P C 0.555 177.874 177.300 0.032 0.000 1.217 194 P CA 0.675 63.739 63.100 -0.061 0.000 0.783 194 P CB 0.519 32.151 31.700 -0.113 0.000 0.898 195 G N -0.213 108.597 108.800 0.017 0.000 2.217 195 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.246 195 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.246 195 G C 0.589 175.526 174.900 0.063 0.000 0.990 195 G CA -0.011 45.112 45.100 0.039 0.000 0.627 195 G HN 0.906 nan 8.290 nan 0.000 0.522 196 G N 0.490 109.341 108.800 0.086 0.000 2.588 196 G HA2 0.643 4.603 3.960 -0.000 0.000 0.281 196 G HA3 0.643 4.603 3.960 -0.000 0.000 0.281 196 G C -1.665 173.299 174.900 0.107 0.000 1.236 196 G CA -0.282 44.881 45.100 0.105 0.000 0.969 196 G HN 0.323 nan 8.290 nan 0.000 0.504 197 P HA 0.234 nan 4.420 nan 0.000 0.275 197 P C 0.603 177.985 177.300 0.137 0.000 1.227 197 P CA 0.141 63.313 63.100 0.119 0.000 0.781 197 P CB 1.474 33.251 31.700 0.127 0.000 0.906 198 A N 3.204 126.105 122.820 0.135 0.000 1.978 198 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 198 A C 1.938 179.619 177.584 0.162 0.000 1.170 198 A CA 1.634 53.766 52.037 0.158 0.000 0.636 198 A CB -1.005 18.080 19.000 0.142 0.000 0.810 198 A HN 0.551 nan 8.150 nan 0.000 0.448 199 E N -0.423 119.858 120.200 0.136 0.000 2.160 199 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 199 E C 1.745 178.327 176.600 -0.031 0.000 0.991 199 E CA 1.790 58.239 56.400 0.081 0.000 0.810 199 E CB -0.242 29.563 29.700 0.175 0.000 0.742 199 E HN 0.807 nan 8.360 nan 0.000 0.466 200 T N -2.480 112.102 114.554 0.048 0.000 3.084 200 T HA 0.083 4.433 4.350 -0.000 0.000 0.270 200 T C 0.254 175.027 174.700 0.123 0.000 1.008 200 T CA -0.525 61.565 62.100 -0.017 0.000 0.900 200 T CB 0.140 69.026 68.868 0.030 0.000 1.084 200 T HN -0.073 nan 8.240 nan 0.000 0.538 201 D N 1.270 121.811 120.400 0.234 0.000 2.390 201 D HA 0.467 5.106 4.640 -0.000 0.000 0.249 201 D C 0.645 177.204 176.300 0.431 0.000 1.144 201 D CA 1.468 55.666 54.000 0.330 0.000 0.880 201 D CB 0.837 41.844 40.800 0.345 0.000 1.182 201 D HN 0.577 nan 8.370 nan 0.000 0.451 202 G N 1.337 110.392 108.800 0.425 0.000 2.278 202 G HA2 0.197 4.157 3.960 -0.000 0.000 0.265 202 G HA3 0.197 4.157 3.960 -0.000 0.000 0.265 202 G C -0.885 174.074 174.900 0.098 0.000 1.329 202 G CA -0.204 45.016 45.100 0.200 0.000 1.017 202 G HN 0.913 nan 8.290 nan 0.000 0.472 203 V N -2.821 117.083 119.914 -0.017 0.000 2.962 203 V HA 0.942 5.062 4.120 -0.000 0.000 0.313 203 V C -0.371 175.693 176.094 -0.050 0.000 1.099 203 V CA -1.015 61.229 62.300 -0.094 0.000 0.971 203 V CB 1.665 33.412 31.823 -0.126 0.000 1.028 203 V HN 1.439 nan 8.190 nan 0.000 0.430 204 V N 4.296 124.075 119.914 -0.225 0.000 2.588 204 V HA 0.677 4.797 4.120 -0.000 0.000 0.304 204 V C -0.702 175.352 176.094 -0.066 0.000 1.042 204 V CA -0.353 61.846 62.300 -0.169 0.000 0.877 204 V CB 1.614 33.203 31.823 -0.391 0.000 0.996 204 V HN 0.818 nan 8.190 nan 0.000 0.425 205 I N 4.470 125.028 120.570 -0.019 0.000 2.686 205 I HA 0.462 4.632 4.170 -0.000 0.000 0.295 205 I C -0.016 176.115 176.117 0.023 0.000 1.114 205 I CA -0.878 60.456 61.300 0.056 0.000 1.038 205 I CB 1.975 40.105 38.000 0.217 0.000 1.238 205 I HN 0.509 nan 8.210 nan 0.000 0.420 206 V N 1.734 121.684 119.914 0.059 0.000 2.715 206 V HA 0.178 4.298 4.120 -0.000 0.000 0.299 206 V C 1.399 177.545 176.094 0.087 0.000 1.054 206 V CA -0.123 62.209 62.300 0.054 0.000 1.077 206 V CB 0.857 32.695 31.823 0.024 0.000 0.972 206 V HN 0.951 nan 8.190 nan 0.000 0.484 207 D N 3.801 124.258 120.400 0.094 0.000 2.149 207 D HA -0.223 4.417 4.640 -0.000 0.000 0.198 207 D C 1.647 178.056 176.300 0.181 0.000 0.990 207 D CA 1.767 55.850 54.000 0.138 0.000 0.839 207 D CB 0.144 41.035 40.800 0.151 0.000 0.948 207 D HN 0.815 nan 8.370 nan 0.000 0.460 208 A N 0.493 123.401 122.820 0.147 0.000 2.209 208 A HA 0.318 4.638 4.320 -0.000 0.000 0.212 208 A C 2.022 179.701 177.584 0.157 0.000 1.158 208 A CA 1.073 53.195 52.037 0.141 0.000 0.742 208 A CB -0.191 18.875 19.000 0.109 0.000 0.790 208 A HN 0.416 nan 8.150 nan 0.000 0.472 209 A N -1.810 121.108 122.820 0.163 0.000 2.606 209 A HA 0.577 4.896 4.320 -0.000 0.000 0.290 209 A C -0.283 177.421 177.584 0.200 0.000 1.174 209 A CA -0.319 51.820 52.037 0.170 0.000 0.958 209 A CB -0.073 18.977 19.000 0.082 0.000 1.194 209 A HN 0.325 nan 8.150 nan 0.000 0.526 210 F N 0.594 120.563 119.950 0.032 0.000 2.477 210 F HA 0.545 5.072 4.527 -0.000 0.000 0.335 210 F C 0.749 176.550 175.800 0.001 0.000 1.130 210 F CA 0.545 58.546 58.000 0.002 0.000 0.948 210 F CB 1.161 40.155 39.000 -0.010 0.000 1.154 210 F HN 0.619 nan 8.300 nan 0.000 0.439 211 G N 3.654 112.230 108.800 -0.373 0.000 2.741 211 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.222 211 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.222 211 G C 0.283 175.132 174.900 -0.086 0.000 1.364 211 G CA -0.062 44.891 45.100 -0.245 0.000 0.866 211 G HN 1.350 nan 8.290 nan 0.000 0.555 212 T N -3.831 110.689 114.554 -0.057 0.000 3.170 212 T HA 0.614 4.964 4.350 -0.000 0.000 0.288 212 T C 0.640 175.337 174.700 -0.005 0.000 0.992 212 T CA 1.392 63.477 62.100 -0.026 0.000 0.909 212 T CB 0.630 69.478 68.868 -0.034 0.000 1.133 212 T HN 1.637 nan 8.240 nan 0.000 0.530 213 T N -1.001 113.555 114.554 0.004 0.000 2.654 213 T HA 0.623 4.973 4.350 -0.000 0.000 0.289 213 T C 0.896 175.613 174.700 0.029 0.000 1.062 213 T CA 0.836 62.943 62.100 0.012 0.000 1.041 213 T CB 1.065 69.935 68.868 0.004 0.000 1.417 213 T HN 0.910 nan 8.240 nan 0.000 0.510 214 G N 1.035 109.850 108.800 0.025 0.000 2.596 214 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.304 214 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.304 214 G C 1.216 176.143 174.900 0.045 0.000 1.189 214 G CA 1.908 47.026 45.100 0.031 0.000 0.986 214 G HN 1.858 nan 8.290 nan 0.000 0.548 215 T N -0.162 114.431 114.554 0.065 0.000 3.113 215 T HA 0.552 4.902 4.350 -0.000 0.000 0.256 215 T C 1.302 176.061 174.700 0.099 0.000 1.131 215 T CA 1.444 63.595 62.100 0.086 0.000 1.074 215 T CB -0.249 68.686 68.868 0.111 0.000 0.944 215 T HN 2.017 nan 8.240 nan 0.000 0.516 216 A N 1.475 124.350 122.820 0.092 0.000 2.520 216 A HA 0.579 4.899 4.320 -0.000 0.000 0.245 216 A C -0.069 177.563 177.584 0.079 0.000 1.072 216 A CA -0.188 51.906 52.037 0.096 0.000 0.761 216 A CB -0.165 18.880 19.000 0.075 0.000 1.004 216 A HN 0.628 nan 8.150 nan 0.000 0.499 217 L N 4.493 125.774 121.223 0.097 0.000 2.381 217 L HA 0.462 4.802 4.340 -0.000 0.000 0.268 217 L C -2.174 174.725 176.870 0.047 0.000 0.997 217 L CA -2.327 52.556 54.840 0.071 0.000 0.818 217 L CB 2.650 44.758 42.059 0.080 0.000 1.310 217 L HN 0.498 nan 8.230 nan 0.000 0.416 218 P HA 0.099 nan 4.420 nan 0.000 0.269 218 P C -2.362 174.821 177.300 -0.196 0.000 1.209 218 P CA -1.128 61.911 63.100 -0.102 0.000 0.776 218 P CB 0.174 31.825 31.700 -0.082 0.000 0.876 219 P HA 0.175 nan 4.420 nan 0.000 0.257 219 P C -0.383 176.543 177.300 -0.625 0.000 1.325 219 P CA 0.302 63.060 63.100 -0.571 0.000 0.850 219 P CB -0.194 31.095 31.700 -0.685 0.000 1.324 220 F N 1.449 121.406 119.950 0.013 0.000 2.942 220 F HA 0.220 4.747 4.527 -0.000 0.000 0.324 220 F C 0.808 176.616 175.800 0.014 0.000 1.265 220 F CA -0.878 57.130 58.000 0.015 0.000 1.255 220 F CB -0.019 38.991 39.000 0.016 0.000 1.048 220 F HN -0.106 nan 8.300 nan 0.000 0.512 221 D N -1.132 119.320 120.400 0.087 0.000 2.501 221 D HA 0.060 4.700 4.640 -0.000 0.000 0.224 221 D C 0.771 177.085 176.300 0.023 0.000 1.202 221 D CA -0.028 54.003 54.000 0.053 0.000 0.829 221 D CB 0.012 40.827 40.800 0.024 0.000 1.023 221 D HN 0.276 nan 8.370 nan 0.000 0.499 222 K N 0.020 120.439 120.400 0.032 0.000 2.387 222 K HA 0.323 4.643 4.320 -0.000 0.000 0.203 222 K C 0.863 177.458 176.600 -0.009 0.000 1.030 222 K CA 0.257 56.551 56.287 0.011 0.000 1.099 222 K CB 1.099 33.613 32.500 0.023 0.000 0.863 222 K HN 0.176 nan 8.250 nan 0.000 0.529 223 G N 2.025 110.812 108.800 -0.021 0.000 2.136 223 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.242 223 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.242 223 G C 0.774 175.635 174.900 -0.065 0.000 0.989 223 G CA 0.264 45.306 45.100 -0.097 0.000 0.682 223 G HN 0.184 nan 8.290 nan 0.000 0.522 224 R N -0.012 120.501 120.500 0.022 0.000 2.200 224 R HA 0.207 4.547 4.340 -0.000 0.000 0.208 224 R C 2.706 179.054 176.300 0.079 0.000 1.033 224 R CA 1.530 57.659 56.100 0.050 0.000 1.000 224 R CB -0.675 29.709 30.300 0.140 0.000 0.906 224 R HN 0.424 nan 8.270 nan 0.000 0.462 225 T N 0.286 114.887 114.554 0.078 0.000 2.684 225 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 225 T C 1.874 176.640 174.700 0.109 0.000 1.036 225 T CA 1.663 63.811 62.100 0.080 0.000 1.148 225 T CB -0.370 68.523 68.868 0.042 0.000 0.863 225 T HN 0.349 nan 8.240 nan 0.000 0.436 226 A N 1.216 124.061 122.820 0.043 0.000 1.933 226 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 226 A C 2.566 180.158 177.584 0.013 0.000 1.175 226 A CA 2.037 54.078 52.037 0.007 0.000 0.628 226 A CB -1.246 17.691 19.000 -0.106 0.000 0.814 226 A HN 0.482 nan 8.150 nan 0.000 0.444 227 T N -1.251 113.304 114.554 0.001 0.000 2.684 227 T HA -0.190 4.159 4.350 -0.000 0.000 0.267 227 T C 1.842 176.612 174.700 0.116 0.000 1.036 227 T CA 1.921 64.035 62.100 0.023 0.000 1.148 227 T CB -0.478 68.157 68.868 -0.388 0.000 0.863 227 T HN 0.818 nan 8.240 nan 0.000 0.436 228 H N 1.315 120.395 119.070 0.015 0.000 2.290 228 H HA -0.092 4.464 4.556 -0.000 0.000 0.298 228 H C 2.287 177.615 175.328 0.001 0.000 1.087 228 H CA 1.834 57.915 56.048 0.054 0.000 1.291 228 H CB 0.040 29.873 29.762 0.119 0.000 1.369 228 H HN 0.166 nan 8.280 nan 0.000 0.492 229 E N 0.434 120.746 120.200 0.186 0.000 2.077 229 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 229 E C 2.548 179.189 176.600 0.069 0.000 0.989 229 E CA 1.168 57.655 56.400 0.146 0.000 0.800 229 E CB -0.222 29.567 29.700 0.148 0.000 0.746 229 E HN 0.643 nan 8.360 nan 0.000 0.452 230 I N 0.809 121.428 120.570 0.081 0.000 2.493 230 I HA -0.128 4.042 4.170 -0.000 0.000 0.254 230 I C 2.388 178.650 176.117 0.241 0.000 1.160 230 I CA 0.928 62.297 61.300 0.114 0.000 1.445 230 I CB -0.498 37.461 38.000 -0.069 0.000 1.086 230 I HN 0.091 nan 8.210 nan 0.000 0.433 231 G N 0.436 109.373 108.800 0.227 0.000 2.446 231 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 231 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 231 G C 1.511 176.382 174.900 -0.050 0.000 1.168 231 G CA 0.758 45.924 45.100 0.109 0.000 0.771 231 G HN 0.340 nan 8.290 nan 0.000 0.551 232 H N -1.218 117.757 119.070 -0.157 0.000 2.321 232 H HA -0.084 4.472 4.556 -0.000 0.000 0.300 232 H C 2.171 177.254 175.328 -0.408 0.000 1.087 232 H CA 1.193 56.953 56.048 -0.479 0.000 1.319 232 H CB -0.578 28.727 29.762 -0.762 0.000 1.379 232 H HN 0.566 nan 8.280 nan 0.000 0.501 233 W N 1.557 122.725 121.300 -0.219 0.000 2.350 233 W HA -0.141 4.519 4.660 -0.000 0.000 0.289 233 W C 1.444 177.908 176.519 -0.091 0.000 1.215 233 W CA 1.139 58.388 57.345 -0.160 0.000 1.236 233 W CB -0.381 29.005 29.460 -0.124 0.000 1.130 233 W HN 0.054 nan 8.180 nan 0.000 0.541 234 L N 1.067 122.314 121.223 0.041 0.000 2.653 234 L HA 0.113 4.453 4.340 -0.000 0.000 0.232 234 L C 1.095 177.934 176.870 -0.051 0.000 1.169 234 L CA 0.449 55.244 54.840 -0.074 0.000 0.951 234 L CB -1.041 41.033 42.059 0.025 0.000 1.181 234 L HN 0.189 nan 8.230 nan 0.000 0.460 235 N N 0.131 118.833 118.700 0.003 0.000 2.937 235 N HA -0.151 4.589 4.740 -0.000 0.000 0.248 235 N C -0.253 175.318 175.510 0.102 0.000 1.069 235 N CA -0.098 53.019 53.050 0.112 0.000 0.822 235 N CB -0.613 37.924 38.487 0.084 0.000 1.122 235 N HN 0.232 nan 8.380 nan 0.000 0.554 236 L N 1.446 122.700 121.223 0.051 0.000 2.312 236 L HA 0.449 4.788 4.340 -0.000 0.000 0.281 236 L C -0.016 176.875 176.870 0.036 0.000 1.070 236 L CA -0.510 54.371 54.840 0.069 0.000 0.805 236 L CB 0.643 42.721 42.059 0.031 0.000 1.174 236 L HN 0.008 nan 8.230 nan 0.000 0.434 237 Y N 0.022 120.403 120.300 0.136 0.000 2.453 237 Y HA 0.292 4.842 4.550 -0.000 0.000 0.326 237 Y C 0.424 176.295 175.900 -0.049 0.000 1.186 237 Y CA -0.582 57.561 58.100 0.071 0.000 1.200 237 Y CB 0.837 39.241 38.460 -0.093 0.000 1.247 237 Y HN 0.434 nan 8.280 nan 0.000 0.482 238 H N 2.123 121.176 119.070 -0.028 0.000 3.140 238 H HA -0.099 4.457 4.556 -0.000 0.000 0.316 238 H C 1.244 176.225 175.328 -0.577 0.000 0.986 238 H CA 0.277 55.983 56.048 -0.571 0.000 1.397 238 H CB 0.744 29.643 29.762 -1.437 0.000 1.377 238 H HN 0.723 nan 8.280 nan 0.000 0.585 239 I N 3.474 123.930 120.570 -0.191 0.000 2.335 239 I HA -0.267 3.903 4.170 -0.000 0.000 0.251 239 I C 1.493 177.619 176.117 0.014 0.000 1.129 239 I CA 1.242 62.531 61.300 -0.018 0.000 1.402 239 I CB -0.032 38.020 38.000 0.087 0.000 1.069 239 I HN 0.766 nan 8.210 nan 0.000 0.424 240 W N 0.481 121.798 121.300 0.029 0.000 3.180 240 W HA 0.420 5.080 4.660 -0.000 0.000 0.254 240 W C 1.274 177.812 176.519 0.031 0.000 1.318 240 W CA 0.349 57.702 57.345 0.013 0.000 1.608 240 W CB -0.826 28.616 29.460 -0.029 0.000 1.124 240 W HN 0.163 nan 8.180 nan 0.000 0.694 241 G N 0.753 109.331 108.800 -0.370 0.000 2.195 241 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.246 241 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.246 241 G C 0.248 175.044 174.900 -0.174 0.000 0.984 241 G CA -0.015 44.965 45.100 -0.200 0.000 0.633 241 G HN 0.300 nan 8.290 nan 0.000 0.525 242 D N 0.443 120.691 120.400 -0.254 0.000 2.746 242 D HA -0.124 4.516 4.640 -0.000 0.000 0.236 242 D C 0.489 176.867 176.300 0.129 0.000 1.129 242 D CA 1.786 55.829 54.000 0.072 0.000 0.691 242 D CB -0.940 39.873 40.800 0.023 0.000 1.077 242 D HN 0.782 nan 8.370 nan 0.000 0.432 243 E N -0.167 120.132 120.200 0.165 0.000 2.415 243 E HA 0.271 4.621 4.350 -0.000 0.000 0.262 243 E C 0.913 177.510 176.600 -0.004 0.000 1.038 243 E CA 0.013 56.438 56.400 0.041 0.000 0.921 243 E CB 0.667 30.390 29.700 0.037 0.000 0.950 243 E HN 0.279 nan 8.360 nan 0.000 0.438 244 L N 2.777 123.890 121.223 -0.183 0.000 2.453 244 L HA 0.205 4.545 4.340 -0.000 0.000 0.261 244 L C 1.957 178.607 176.870 -0.367 0.000 1.179 244 L CA -0.635 54.024 54.840 -0.301 0.000 0.813 244 L CB 0.398 42.115 42.059 -0.571 0.000 1.110 244 L HN 0.487 nan 8.230 nan 0.000 0.466 245 R N 1.563 121.952 120.500 -0.185 0.000 2.140 245 R HA -0.225 4.115 4.340 -0.000 0.000 0.250 245 R C 1.781 178.074 176.300 -0.012 0.000 1.150 245 R CA 2.125 58.212 56.100 -0.022 0.000 0.966 245 R CB -0.521 29.850 30.300 0.117 0.000 0.869 245 R HN 0.717 nan 8.270 nan 0.000 0.445 246 F N -0.249 119.733 119.950 0.054 0.000 2.789 246 F HA 0.354 4.881 4.527 -0.000 0.000 0.300 246 F C 0.264 176.090 175.800 0.044 0.000 1.132 246 F CA -0.689 57.337 58.000 0.043 0.000 1.404 246 F CB -0.267 38.754 39.000 0.036 0.000 1.114 246 F HN -0.214 nan 8.300 nan 0.000 0.584 247 E N 1.570 121.604 120.200 -0.277 0.000 2.319 247 E HA -0.001 4.349 4.350 -0.000 0.000 0.268 247 E C -0.486 176.100 176.600 -0.024 0.000 1.050 247 E CA -0.747 55.577 56.400 -0.127 0.000 0.878 247 E CB 0.594 30.155 29.700 -0.231 0.000 1.066 247 E HN 0.056 nan 8.360 nan 0.000 0.406 248 D N 3.012 123.422 120.400 0.016 0.000 2.472 248 D HA -0.041 4.599 4.640 -0.000 0.000 0.248 248 D C -1.482 174.834 176.300 0.027 0.000 1.174 248 D CA -1.237 52.780 54.000 0.028 0.000 0.883 248 D CB 0.877 41.697 40.800 0.033 0.000 1.149 248 D HN 0.148 nan 8.370 nan 0.000 0.488 249 P HA -0.049 nan 4.420 nan 0.000 0.231 249 P C 0.804 178.149 177.300 0.076 0.000 1.158 249 P CA 0.423 63.560 63.100 0.061 0.000 0.763 249 P CB 0.112 31.847 31.700 0.058 0.000 0.805 250 c N -0.687 117.947 118.600 0.057 0.000 2.974 250 c HA 0.163 4.733 4.570 -0.000 0.000 0.282 250 c C 2.555 176.671 174.090 0.043 0.000 1.292 250 c CA 0.587 56.951 56.329 0.057 0.000 1.710 250 c CB -1.432 41.108 42.510 0.049 0.000 2.036 250 c HN 0.337 nan 8.230 nan 0.000 0.629 251 S N 0.205 115.925 115.700 0.034 0.000 2.478 251 S HA 0.144 4.614 4.470 -0.000 0.000 0.222 251 S C 0.700 175.303 174.600 0.005 0.000 1.008 251 S CA 0.238 58.449 58.200 0.018 0.000 0.928 251 S CB 0.137 63.346 63.200 0.014 0.000 0.781 251 S HN 0.618 nan 8.310 nan 0.000 0.518 252 R N 1.049 121.554 120.500 0.007 0.000 2.598 252 R HA 0.633 4.972 4.340 -0.000 0.000 0.279 252 R C -0.754 175.531 176.300 -0.026 0.000 0.984 252 R CA -0.280 55.808 56.100 -0.021 0.000 0.999 252 R CB 1.664 31.944 30.300 -0.033 0.000 1.114 252 R HN 0.254 nan 8.270 nan 0.000 0.493 253 S N 0.246 115.910 115.700 -0.061 0.000 2.503 253 S HA 0.095 4.565 4.470 -0.000 0.000 0.301 253 S C 0.189 174.729 174.600 -0.101 0.000 1.087 253 S CA -0.861 57.303 58.200 -0.061 0.000 1.042 253 S CB 1.187 64.353 63.200 -0.056 0.000 1.043 253 S HN 0.711 nan 8.310 nan 0.000 0.489 254 D N 2.363 122.721 120.400 -0.071 0.000 2.328 254 D HA 0.052 4.692 4.640 -0.000 0.000 0.226 254 D C -0.014 176.261 176.300 -0.041 0.000 1.066 254 D CA 0.153 54.118 54.000 -0.058 0.000 0.861 254 D CB -0.187 40.601 40.800 -0.019 0.000 0.912 254 D HN 0.647 nan 8.370 nan 0.000 0.521 255 E N -1.256 118.906 120.200 -0.064 0.000 2.971 255 E HA -0.144 4.206 4.350 -0.000 0.000 0.278 255 E C -0.693 175.897 176.600 -0.017 0.000 1.009 255 E CA 0.441 56.809 56.400 -0.053 0.000 0.862 255 E CB -2.097 27.554 29.700 -0.082 0.000 1.436 255 E HN 0.323 nan 8.360 nan 0.000 0.434 256 V N 1.262 121.172 119.914 -0.007 0.000 2.407 256 V HA 0.150 4.270 4.120 -0.000 0.000 0.291 256 V C 1.067 177.158 176.094 -0.005 0.000 1.018 256 V CA -0.567 61.733 62.300 0.000 0.000 0.842 256 V CB 1.898 33.727 31.823 0.009 0.000 0.996 256 V HN -0.136 nan 8.190 nan 0.000 0.426 257 D N 2.813 123.212 120.400 -0.002 0.000 2.117 257 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 257 D C 1.623 177.925 176.300 0.003 0.000 0.987 257 D CA 1.885 55.887 54.000 0.003 0.000 0.829 257 D CB 0.096 40.901 40.800 0.008 0.000 0.961 257 D HN 0.854 nan 8.370 nan 0.000 0.460 258 D N -0.058 120.338 120.400 -0.006 0.000 2.340 258 D HA -0.067 4.573 4.640 -0.000 0.000 0.220 258 D C 0.008 176.262 176.300 -0.076 0.000 1.039 258 D CA 0.116 54.105 54.000 -0.017 0.000 0.866 258 D CB -0.725 40.070 40.800 -0.009 0.000 0.913 258 D HN 0.082 nan 8.370 nan 0.000 0.523 259 T N -1.081 113.432 114.554 -0.068 0.000 2.733 259 T HA 0.506 4.856 4.350 -0.000 0.000 0.294 259 T C -2.615 172.056 174.700 -0.049 0.000 0.956 259 T CA -1.953 60.083 62.100 -0.106 0.000 0.987 259 T CB 1.325 70.150 68.868 -0.071 0.000 0.920 259 T HN -0.214 nan 8.240 nan 0.000 0.470 260 P HA 0.090 nan 4.420 nan 0.000 0.266 260 P C 0.120 177.453 177.300 0.054 0.000 1.193 260 P CA -0.289 62.837 63.100 0.042 0.000 0.770 260 P CB 0.334 32.094 31.700 0.101 0.000 0.836 261 N N 2.474 121.214 118.700 0.066 0.000 2.454 261 N HA -0.023 4.717 4.740 -0.000 0.000 0.260 261 N C -0.532 175.038 175.510 0.101 0.000 1.218 261 N CA 0.581 53.673 53.050 0.071 0.000 0.904 261 N CB 0.034 38.557 38.487 0.060 0.000 1.065 261 N HN 0.348 nan 8.380 nan 0.000 0.462 262 Q N 2.645 122.520 119.800 0.125 0.000 2.347 262 Q HA 0.588 4.928 4.340 -0.000 0.000 0.271 262 Q C -0.123 175.989 176.000 0.188 0.000 1.064 262 Q CA -0.897 55.008 55.803 0.169 0.000 0.800 262 Q CB 1.529 30.390 28.738 0.206 0.000 1.304 262 Q HN 0.635 nan 8.270 nan 0.000 0.438 263 A N 3.822 126.737 122.820 0.158 0.000 1.821 263 A HA -0.022 4.298 4.320 -0.000 0.000 0.215 263 A C 0.196 177.864 177.584 0.141 0.000 1.216 263 A CA 1.526 53.643 52.037 0.132 0.000 0.615 263 A CB -0.108 18.948 19.000 0.095 0.000 0.862 263 A HN 0.825 nan 8.150 nan 0.000 0.450 264 D N -1.528 118.892 120.400 0.033 0.000 2.450 264 D HA 0.477 5.117 4.640 -0.000 0.000 0.238 264 D C -2.832 173.141 176.300 -0.545 0.000 1.020 264 D CA -1.562 52.297 54.000 -0.234 0.000 1.010 264 D CB 0.970 41.683 40.800 -0.146 0.000 1.342 264 D HN 0.050 nan 8.370 nan 0.000 0.530 265 P HA 0.042 nan 4.420 nan 0.000 0.269 265 P C -0.506 176.318 177.300 -0.793 0.000 1.209 265 P CA -0.182 62.016 63.100 -1.504 0.000 0.776 265 P CB 0.877 31.290 31.700 -2.145 0.000 0.876 266 N N 1.562 119.881 118.700 -0.636 0.000 2.443 266 N HA 0.429 5.169 4.740 -0.000 0.000 0.295 266 N C -0.489 174.690 175.510 -0.552 0.000 1.076 266 N CA -0.108 52.658 53.050 -0.473 0.000 0.919 266 N CB 0.826 39.106 38.487 -0.344 0.000 1.176 266 N HN 0.317 nan 8.380 nan 0.000 0.487 267 F N -0.356 119.521 119.950 -0.122 0.000 2.598 267 F HA 0.560 5.087 4.527 -0.000 0.000 0.327 267 F C 1.375 177.134 175.800 -0.069 0.000 1.057 267 F CA -0.082 57.889 58.000 -0.048 0.000 0.957 267 F CB 1.336 40.309 39.000 -0.047 0.000 1.278 267 F HN 0.636 nan 8.300 nan 0.000 0.484 268 G N 0.961 109.871 108.800 0.183 0.000 2.583 268 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.292 268 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.292 268 G C -0.486 174.420 174.900 0.010 0.000 1.203 268 G CA -0.044 45.094 45.100 0.064 0.000 0.987 268 G HN 1.513 nan 8.290 nan 0.000 0.554 269 A N 1.198 123.999 122.820 -0.031 0.000 2.842 269 A HA 0.743 5.063 4.320 -0.000 0.000 0.339 269 A C -1.793 175.713 177.584 -0.129 0.000 1.177 269 A CA -0.303 51.709 52.037 -0.041 0.000 0.797 269 A CB 0.625 19.620 19.000 -0.007 0.000 1.094 269 A HN 0.614 nan 8.150 nan 0.000 0.474 270 P HA 0.287 nan 4.420 nan 0.000 0.270 270 P C 0.231 177.298 177.300 -0.389 0.000 1.223 270 P CA 0.061 62.840 63.100 -0.535 0.000 0.785 270 P CB 0.717 31.716 31.700 -1.168 0.000 0.923 271 S N 0.325 115.916 115.700 -0.181 0.000 2.586 271 S HA 0.250 4.720 4.470 -0.000 0.000 0.274 271 S C -0.715 174.016 174.600 0.218 0.000 1.281 271 S CA -0.280 57.952 58.200 0.055 0.000 1.035 271 S CB -0.003 63.228 63.200 0.053 0.000 0.962 271 S HN 0.370 nan 8.310 nan 0.000 0.512 272 Y N 5.479 125.982 120.300 0.338 0.000 2.316 272 Y HA 0.455 5.005 4.550 -0.000 0.000 0.331 272 Y C -2.013 173.995 175.900 0.180 0.000 1.083 272 Y CA -1.819 56.514 58.100 0.388 0.000 1.206 272 Y CB 0.484 39.115 38.460 0.285 0.000 1.195 272 Y HN 0.410 nan 8.280 nan 0.000 0.497 273 P HA 0.190 nan 4.420 nan 0.000 0.287 273 P C -1.621 175.659 177.300 -0.034 0.000 1.270 273 P CA -0.360 62.384 63.100 -0.592 0.000 0.844 273 P CB 1.340 32.570 31.700 -0.783 0.000 1.068 274 H N 1.683 120.810 119.070 0.095 0.000 2.697 274 H HA 0.306 4.862 4.556 -0.000 0.000 0.270 274 H C -1.018 174.364 175.328 0.091 0.000 1.188 274 H CA -0.490 55.596 56.048 0.064 0.000 1.322 274 H CB 0.631 30.409 29.762 0.027 0.000 1.405 274 H HN 0.033 nan 8.280 nan 0.000 0.502 275 V N 4.625 124.430 119.914 -0.182 0.000 2.583 275 V HA 0.201 4.321 4.120 -0.000 0.000 0.287 275 V C 0.407 176.421 176.094 -0.134 0.000 1.051 275 V CA 0.093 62.340 62.300 -0.088 0.000 1.010 275 V CB 1.179 32.953 31.823 -0.083 0.000 0.988 275 V HN 0.875 nan 8.190 nan 0.000 0.478 276 S N 2.401 118.106 115.700 0.008 0.000 2.607 276 S HA 0.373 4.843 4.470 -0.000 0.000 0.273 276 S C -0.086 174.546 174.600 0.054 0.000 1.148 276 S CA -0.268 57.948 58.200 0.027 0.000 0.833 276 S CB 1.445 64.703 63.200 0.096 0.000 1.130 276 S HN 1.069 nan 8.310 nan 0.000 0.470 277 c N 1.474 120.103 118.600 0.048 0.000 4.165 277 c HA -0.135 4.435 4.570 -0.000 0.000 0.299 277 c C 1.091 175.208 174.090 0.045 0.000 1.445 277 c CA 0.674 57.033 56.329 0.051 0.000 2.029 277 c CB -3.380 39.171 42.510 0.068 0.000 1.288 277 c HN 1.703 nan 8.230 nan 0.000 0.752 278 S N -0.646 115.073 115.700 0.032 0.000 3.614 278 S HA -0.263 4.207 4.470 -0.000 0.000 0.360 278 S C 0.626 175.252 174.600 0.043 0.000 1.023 278 S CA 1.206 59.423 58.200 0.028 0.000 1.114 278 S CB -0.861 62.354 63.200 0.025 0.000 0.907 278 S HN 1.111 nan 8.310 nan 0.000 0.470 279 N N 0.567 119.302 118.700 0.059 0.000 2.295 279 N HA 0.299 5.039 4.740 -0.000 0.000 0.221 279 N C 0.553 176.117 175.510 0.088 0.000 1.129 279 N CA 0.342 53.445 53.050 0.089 0.000 0.836 279 N CB -0.210 38.352 38.487 0.124 0.000 1.040 279 N HN 0.492 nan 8.380 nan 0.000 0.494 280 G N 1.116 109.943 108.800 0.046 0.000 2.606 280 G HA2 0.281 4.241 3.960 -0.000 0.000 0.252 280 G HA3 0.281 4.241 3.960 -0.000 0.000 0.252 280 G C -0.930 173.985 174.900 0.025 0.000 1.206 280 G CA -0.853 44.259 45.100 0.020 0.000 0.861 280 G HN 0.196 nan 8.290 nan 0.000 0.561 281 P HA 0.008 nan 4.420 nan 0.000 0.235 281 P C 0.971 178.227 177.300 -0.072 0.000 1.177 281 P CA 0.221 63.300 63.100 -0.036 0.000 0.785 281 P CB 0.460 32.137 31.700 -0.038 0.000 0.885 282 N N 0.457 119.146 118.700 -0.017 0.000 2.216 282 N HA -0.007 4.733 4.740 -0.000 0.000 0.183 282 N C 1.488 177.057 175.510 0.099 0.000 1.017 282 N CA 1.540 54.571 53.050 -0.032 0.000 0.861 282 N CB -0.486 37.950 38.487 -0.084 0.000 0.986 282 N HN 0.267 nan 8.380 nan 0.000 0.428 283 G N 1.184 110.105 108.800 0.202 0.000 2.632 283 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.224 283 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.224 283 G C -1.217 173.944 174.900 0.436 0.000 1.341 283 G CA -0.320 44.932 45.100 0.254 0.000 0.880 283 G HN 0.206 nan 8.290 nan 0.000 0.566 284 D N 0.391 121.044 120.400 0.421 0.000 2.424 284 D HA 0.295 4.935 4.640 -0.000 0.000 0.244 284 D C 1.054 177.549 176.300 0.326 0.000 1.134 284 D CA 0.134 54.357 54.000 0.371 0.000 0.881 284 D CB 0.850 41.906 40.800 0.426 0.000 1.191 284 D HN 0.508 nan 8.370 nan 0.000 0.445 285 M N 3.664 123.228 119.600 -0.060 0.000 3.596 285 M HA 0.073 4.553 4.480 -0.000 0.000 0.219 285 M C 0.208 176.372 176.300 -0.226 0.000 1.471 285 M CA -0.479 54.535 55.300 -0.477 0.000 1.644 285 M CB -0.418 31.707 32.600 -0.792 0.000 1.083 285 M HN 0.391 nan 8.290 nan 0.000 0.579 286 F N 1.418 121.382 119.950 0.023 0.000 2.604 286 F HA -0.033 4.494 4.527 -0.000 0.000 0.298 286 F C 1.547 177.327 175.800 -0.034 0.000 1.131 286 F CA 0.167 58.165 58.000 -0.003 0.000 1.457 286 F CB -0.610 38.387 39.000 -0.004 0.000 1.095 286 F HN 0.454 nan 8.300 nan 0.000 0.574 287 M N 0.035 119.411 119.600 -0.374 0.000 2.494 287 M HA 0.143 4.623 4.480 -0.000 0.000 0.232 287 M C -0.016 176.071 176.300 -0.354 0.000 1.137 287 M CA 0.457 55.590 55.300 -0.280 0.000 1.012 287 M CB -1.535 30.856 32.600 -0.348 0.000 1.567 287 M HN 0.230 nan 8.290 nan 0.000 0.486 288 N N 1.113 119.628 118.700 -0.308 0.000 2.518 288 N HA -0.004 4.735 4.740 -0.000 0.000 0.266 288 N C 0.011 175.364 175.510 -0.262 0.000 1.196 288 N CA 0.017 52.865 53.050 -0.337 0.000 0.947 288 N CB 0.646 39.018 38.487 -0.191 0.000 1.098 288 N HN 0.249 nan 8.380 nan 0.000 0.450 289 Y N 1.101 121.237 120.300 -0.273 0.000 2.403 289 Y HA -0.104 4.446 4.550 -0.000 0.000 0.291 289 Y C 1.816 177.771 175.900 0.091 0.000 1.143 289 Y CA 0.686 58.662 58.100 -0.208 0.000 1.257 289 Y CB 0.194 38.287 38.460 -0.611 0.000 0.984 289 Y HN 0.474 nan 8.280 nan 0.000 0.550 290 M N -0.258 119.461 119.600 0.199 0.000 2.505 290 M HA 0.065 4.545 4.480 -0.000 0.000 0.230 290 M C 0.058 176.556 176.300 0.330 0.000 1.153 290 M CA 0.111 55.542 55.300 0.217 0.000 0.997 290 M CB -0.796 31.853 32.600 0.081 0.000 1.606 290 M HN 0.104 nan 8.290 nan 0.000 0.481 291 D N -0.860 119.726 120.400 0.309 0.000 2.507 291 D HA 0.117 4.757 4.640 -0.000 0.000 0.280 291 D C -0.253 176.249 176.300 0.337 0.000 1.219 291 D CA -0.140 54.053 54.000 0.322 0.000 1.085 291 D CB 1.076 41.984 40.800 0.181 0.000 1.134 291 D HN 0.068 nan 8.370 nan 0.000 0.583 292 Y N 0.006 120.261 120.300 -0.076 0.000 2.696 292 Y HA 0.175 4.725 4.550 -0.000 0.000 0.260 292 Y C 0.195 175.983 175.900 -0.186 0.000 1.165 292 Y CA -0.632 57.307 58.100 -0.268 0.000 1.189 292 Y CB -0.273 37.726 38.460 -0.768 0.000 1.180 292 Y HN 0.026 nan 8.280 nan 0.000 0.538 293 V N -2.011 117.953 119.914 0.084 0.000 3.185 293 V HA 0.253 4.373 4.120 -0.000 0.000 0.305 293 V C 0.476 176.670 176.094 0.166 0.000 1.090 293 V CA -1.133 61.228 62.300 0.103 0.000 1.107 293 V CB 0.612 32.509 31.823 0.125 0.000 1.061 293 V HN -0.020 nan 8.190 nan 0.000 0.480 294 D N 1.717 122.199 120.400 0.137 0.000 2.419 294 D HA 0.031 4.671 4.640 -0.000 0.000 0.236 294 D C 0.849 177.213 176.300 0.107 0.000 1.165 294 D CA 0.375 54.431 54.000 0.094 0.000 0.882 294 D CB 0.533 41.305 40.800 -0.047 0.000 1.201 294 D HN 0.774 nan 8.370 nan 0.000 0.443 295 D N 0.320 120.792 120.400 0.119 0.000 2.157 295 D HA -0.169 4.471 4.640 -0.000 0.000 0.191 295 D C 0.896 177.238 176.300 0.070 0.000 1.004 295 D CA 1.506 55.579 54.000 0.121 0.000 0.854 295 D CB -0.088 40.775 40.800 0.106 0.000 0.936 295 D HN 0.556 nan 8.370 nan 0.000 0.446 299 V N 0.532 120.036 119.914 -0.683 0.000 3.440 299 V HA 0.592 4.712 4.120 -0.000 0.000 0.301 299 V C -0.490 175.138 176.094 -0.777 0.000 1.555 299 V CA 0.456 62.418 62.300 -0.563 0.000 1.095 299 V CB 0.445 32.136 31.823 -0.220 0.000 0.936 299 V HN 1.052 nan 8.190 nan 0.000 0.452 300 M N -0.793 117.998 119.600 -1.348 0.000 2.471 300 M HA 0.813 5.293 4.480 -0.000 0.000 0.284 300 M C -1.718 174.148 176.300 -0.723 0.000 1.203 300 M CA -0.452 54.408 55.300 -0.734 0.000 0.915 300 M CB 1.459 33.845 32.600 -0.357 0.000 1.734 300 M HN -0.077 nan 8.290 nan 0.000 0.485 301 F N 0.109 120.024 119.950 -0.059 0.000 2.483 301 F HA 0.846 5.373 4.527 -0.000 0.000 0.329 301 F C 0.860 176.620 175.800 -0.066 0.000 1.064 301 F CA -0.409 57.580 58.000 -0.019 0.000 0.986 301 F CB 2.234 41.249 39.000 0.025 0.000 1.218 301 F HN 0.847 nan 8.300 nan 0.000 0.484 302 T N -1.702 112.940 114.554 0.146 0.000 2.927 302 T HA 0.185 4.535 4.350 -0.000 0.000 0.281 302 T C 0.672 175.407 174.700 0.057 0.000 0.998 302 T CA -0.783 61.343 62.100 0.042 0.000 1.019 302 T CB 1.510 70.359 68.868 -0.032 0.000 1.061 302 T HN 0.485 nan 8.240 nan 0.000 0.518 303 Q N 0.934 120.754 119.800 0.033 0.000 2.124 303 Q HA -0.027 4.313 4.340 -0.000 0.000 0.202 303 Q C 2.424 178.435 176.000 0.018 0.000 0.977 303 Q CA 2.054 57.874 55.803 0.028 0.000 0.850 303 Q CB -1.093 27.661 28.738 0.026 0.000 0.901 303 Q HN 0.998 nan 8.270 nan 0.000 0.429 304 G N 0.579 109.387 108.800 0.013 0.000 2.422 304 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 304 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 304 G C 1.391 176.298 174.900 0.011 0.000 1.146 304 G CA 0.529 45.634 45.100 0.009 0.000 0.769 304 G HN 0.362 nan 8.290 nan 0.000 0.547 305 Q N 0.045 119.857 119.800 0.020 0.000 2.123 305 Q HA 0.108 4.448 4.340 -0.000 0.000 0.199 305 Q C 3.017 178.998 176.000 -0.032 0.000 0.966 305 Q CA 0.953 56.765 55.803 0.015 0.000 0.845 305 Q CB -0.217 28.561 28.738 0.067 0.000 0.907 305 Q HN 0.462 nan 8.270 nan 0.000 0.439 306 A N 0.586 123.390 122.820 -0.027 0.000 1.940 306 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 306 A C 2.209 179.779 177.584 -0.023 0.000 1.176 306 A CA 1.976 53.991 52.037 -0.037 0.000 0.631 306 A CB -0.934 18.063 19.000 -0.005 0.000 0.814 306 A HN 0.323 nan 8.150 nan 0.000 0.446 307 T N -0.516 114.033 114.554 -0.009 0.000 2.674 307 T HA -0.165 4.185 4.350 -0.000 0.000 0.265 307 T C 2.083 176.778 174.700 -0.008 0.000 1.039 307 T CA 1.555 63.652 62.100 -0.005 0.000 1.150 307 T CB -0.252 68.616 68.868 0.001 0.000 0.864 307 T HN 0.507 nan 8.240 nan 0.000 0.427 308 R N 0.247 120.745 120.500 -0.004 0.000 2.083 308 R HA -0.084 4.256 4.340 -0.000 0.000 0.237 308 R C 2.529 178.822 176.300 -0.011 0.000 1.137 308 R CA 1.218 57.320 56.100 0.004 0.000 0.951 308 R CB -0.806 29.510 30.300 0.027 0.000 0.851 308 R HN 0.239 nan 8.270 nan 0.000 0.434 309 V N 1.772 121.667 119.914 -0.032 0.000 2.332 309 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 309 V C 1.742 177.810 176.094 -0.044 0.000 1.055 309 V CA 1.835 64.105 62.300 -0.051 0.000 1.038 309 V CB -0.547 31.227 31.823 -0.080 0.000 0.651 309 V HN 0.360 nan 8.190 nan 0.000 0.450 310 N N 0.533 119.214 118.700 -0.031 0.000 2.166 310 N HA -0.101 4.639 4.740 -0.000 0.000 0.186 310 N C 1.844 177.341 175.510 -0.021 0.000 1.019 310 N CA 1.601 54.637 53.050 -0.023 0.000 0.856 310 N CB -0.544 37.935 38.487 -0.014 0.000 0.993 310 N HN 0.496 nan 8.380 nan 0.000 0.426 311 A N 0.152 122.961 122.820 -0.018 0.000 1.972 311 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 311 A C 2.649 180.218 177.584 -0.024 0.000 1.169 311 A CA 1.371 53.399 52.037 -0.016 0.000 0.635 311 A CB -1.140 17.854 19.000 -0.009 0.000 0.810 311 A HN 0.492 nan 8.150 nan 0.000 0.446 312 C N -0.528 118.749 119.300 -0.037 0.000 2.453 312 C HA 0.010 4.470 4.460 -0.000 0.000 0.277 312 C C 2.568 177.515 174.990 -0.072 0.000 1.262 312 C CA 1.168 60.146 59.018 -0.066 0.000 1.718 312 C CB -1.495 26.186 27.740 -0.099 0.000 2.031 312 C HN 0.575 nan 8.230 nan 0.000 0.480 313 L N 0.494 121.682 121.223 -0.060 0.000 2.201 313 L HA -0.050 4.290 4.340 -0.000 0.000 0.212 313 L C 2.148 179.017 176.870 -0.002 0.000 1.105 313 L CA 1.413 56.236 54.840 -0.028 0.000 0.775 313 L CB -0.642 41.402 42.059 -0.025 0.000 0.913 313 L HN 0.331 nan 8.230 nan 0.000 0.440 314 D N -0.384 120.010 120.400 -0.011 0.000 2.323 314 D HA -0.009 4.631 4.640 -0.000 0.000 0.209 314 D C 1.470 177.767 176.300 -0.006 0.000 0.973 314 D CA 1.036 55.033 54.000 -0.005 0.000 0.874 314 D CB 0.377 41.173 40.800 -0.007 0.000 0.930 314 D HN 0.352 nan 8.370 nan 0.000 0.521 315 G N 0.893 109.686 108.800 -0.012 0.000 2.727 315 G HA2 0.056 4.016 3.960 -0.000 0.000 0.212 315 G HA3 0.056 4.016 3.960 -0.000 0.000 0.212 315 G C -1.353 173.539 174.900 -0.013 0.000 2.076 315 G CA -0.143 44.950 45.100 -0.012 0.000 0.744 315 G HN -0.006 nan 8.290 nan 0.000 0.775 316 P HA -0.051 nan 4.420 nan 0.000 0.218 316 P C 0.786 178.074 177.300 -0.019 0.000 1.148 316 P CA 0.961 64.045 63.100 -0.026 0.000 0.822 316 P CB 0.149 31.823 31.700 -0.045 0.000 0.784 317 R N -0.169 120.317 120.500 -0.023 0.000 2.633 317 R HA 0.189 4.529 4.340 -0.000 0.000 0.348 317 R C 1.747 178.135 176.300 0.145 0.000 1.100 317 R CA 0.189 56.331 56.100 0.069 0.000 1.068 317 R CB -0.173 30.086 30.300 -0.068 0.000 1.351 317 R HN 0.216 nan 8.270 nan 0.000 0.575 318 S N 0.163 115.896 115.700 0.056 0.000 2.469 318 S HA -0.186 4.284 4.470 -0.000 0.000 0.238 318 S C 2.037 176.651 174.600 0.023 0.000 0.998 318 S CA 1.392 59.617 58.200 0.041 0.000 0.957 318 S CB -0.128 63.078 63.200 0.009 0.000 0.764 318 S HN 0.377 nan 8.310 nan 0.000 0.514 319 S N 1.141 116.824 115.700 -0.028 0.000 2.419 319 S HA -0.049 4.421 4.470 -0.000 0.000 0.235 319 S C 1.307 175.763 174.600 -0.241 0.000 1.019 319 S CA 0.754 58.852 58.200 -0.170 0.000 0.982 319 S CB -1.067 61.961 63.200 -0.287 0.000 0.789 319 S HN 0.569 nan 8.310 nan 0.000 0.490 320 F N 1.718 121.660 119.950 -0.012 0.000 2.780 320 F HA 0.392 4.919 4.527 -0.000 0.000 0.299 320 F C 1.258 177.047 175.800 -0.020 0.000 1.146 320 F CA -0.200 57.794 58.000 -0.011 0.000 1.428 320 F CB -0.272 38.735 39.000 0.013 0.000 1.115 320 F HN 0.122 nan 8.300 nan 0.000 0.583 321 L N 0.000 121.288 121.223 0.109 0.000 2.949 321 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 321 L CA 0.000 54.875 54.840 0.058 0.000 0.813 321 L CB 0.000 42.079 42.059 0.034 0.000 0.961 321 L HN 0.000 nan 8.230 nan 0.000 0.502