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 1m5s_1_D DATA FIRST_RESID 3001 DATA SEQUENCE MEINGVEIED TYAEAFPIKI ARVLITAATK RWALVAATEA TGFATSVIMC DATA SEQUENCE PAEAGIERLA SPSETPDGRP GVYVQICTFK YEALEEQLLE RIGQCVLTAP DATA SEQUENCE TTAVFNGLPE AEKQDNVGFK LKFFADGMES ETQIAGRKVY KVPIMEGDFL DATA SEQUENCE AEENIGAIAG IAGGNFFIFG DSQMTALTAA EAAVDTIAEL EGTITPFPGG DATA SEQUENCE IVASGSKSGA NKYKFLKATA NERFCPSIKD KIENTEIPAD VNAVYEIVIN DATA SEQUENCE GLDEESIKAA MKAGIKAAVT VPGVKKISAG NYGGKLGKYQ FKLHELF 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 3001 M HA 0.000 nan 4.480 nan 0.000 0.227 3001 M C 0.000 176.192 176.300 -0.180 0.000 1.140 3001 M CA 0.000 55.189 55.300 -0.184 0.000 0.988 3001 M CB 0.000 32.280 32.600 -0.533 0.000 1.302 3002 E N 4.362 124.446 120.200 -0.192 0.000 2.293 3002 E HA 0.673 5.025 4.350 0.003 0.000 0.270 3002 E C -1.482 174.982 176.600 -0.227 0.000 0.879 3002 E CA -0.805 55.489 56.400 -0.177 0.000 0.756 3002 E CB 3.180 32.815 29.700 -0.109 0.000 1.208 3002 E HN 0.599 nan 8.360 nan 0.000 0.428 3003 I N 2.515 122.943 120.570 -0.236 0.000 2.418 3003 I HA 0.214 4.386 4.170 0.003 0.000 0.287 3003 I C 0.108 176.147 176.117 -0.131 0.000 1.008 3003 I CA -0.621 60.542 61.300 -0.227 0.000 1.104 3003 I CB 1.373 39.169 38.000 -0.340 0.000 1.264 3003 I HN 0.564 nan 8.210 nan 0.000 0.438 3004 N N 4.666 123.310 118.700 -0.094 0.000 2.714 3004 N HA -0.211 4.531 4.740 0.003 0.000 0.250 3004 N C 0.793 176.275 175.510 -0.047 0.000 1.117 3004 N CA 1.493 54.509 53.050 -0.056 0.000 0.719 3004 N CB -0.689 37.773 38.487 -0.041 0.000 1.081 3004 N HN 1.156 nan 8.380 nan 0.000 0.557 3005 G N -3.273 105.491 108.800 -0.059 0.000 2.176 3005 G HA2 -0.268 3.693 3.960 0.003 0.000 0.253 3005 G HA3 -0.268 3.693 3.960 0.003 0.000 0.253 3005 G C -0.036 174.836 174.900 -0.046 0.000 0.979 3005 G CA 0.234 45.306 45.100 -0.046 0.000 0.641 3005 G HN 0.712 nan 8.290 nan 0.000 0.530 3006 V N 1.537 121.416 119.914 -0.058 0.000 2.383 3006 V HA 0.416 4.538 4.120 0.003 0.000 0.275 3006 V C 0.774 176.822 176.094 -0.077 0.000 1.036 3006 V CA -0.757 61.514 62.300 -0.049 0.000 0.889 3006 V CB 1.762 33.568 31.823 -0.029 0.000 0.985 3006 V HN 0.388 nan 8.190 nan 0.000 0.459 3007 E N 4.647 124.809 120.200 -0.063 0.000 2.417 3007 E HA 0.094 4.446 4.350 0.003 0.000 0.261 3007 E C -0.922 175.637 176.600 -0.068 0.000 1.000 3007 E CA -0.373 55.985 56.400 -0.069 0.000 0.919 3007 E CB 0.554 30.218 29.700 -0.060 0.000 0.955 3007 E HN 0.416 nan 8.360 nan 0.000 0.455 3008 I N 4.505 125.032 120.570 -0.070 0.000 2.312 3008 I HA 0.173 4.345 4.170 0.003 0.000 0.290 3008 I C 0.626 176.839 176.117 0.161 0.000 1.008 3008 I CA -0.307 60.985 61.300 -0.014 0.000 1.226 3008 I CB 0.915 38.828 38.000 -0.144 0.000 1.371 3008 I HN 0.532 nan 8.210 nan 0.000 0.468 3009 E N 4.401 124.660 120.200 0.098 0.000 2.376 3009 E HA -0.064 4.288 4.350 0.003 0.000 0.266 3009 E C -0.174 176.460 176.600 0.056 0.000 1.009 3009 E CA -0.026 56.410 56.400 0.060 0.000 0.902 3009 E CB 0.898 30.580 29.700 -0.030 0.000 0.972 3009 E HN 0.384 nan 8.360 nan 0.000 0.439 3010 D N 3.377 123.668 120.400 -0.182 0.000 2.545 3010 D HA 0.030 4.672 4.640 0.003 0.000 0.227 3010 D C -0.425 175.778 176.300 -0.162 0.000 1.150 3010 D CA 0.500 54.191 54.000 -0.515 0.000 1.046 3010 D CB 0.078 40.514 40.800 -0.607 0.000 1.098 3010 D HN 0.255 nan 8.370 nan 0.000 0.502 3011 T N 1.350 115.877 114.554 -0.044 0.000 2.654 3011 T HA 0.586 4.938 4.350 0.003 0.000 0.289 3011 T C -1.624 173.156 174.700 0.133 0.000 1.062 3011 T CA -0.598 61.518 62.100 0.028 0.000 1.041 3011 T CB 0.907 69.711 68.868 -0.105 0.000 1.417 3011 T HN 0.212 nan 8.240 nan 0.000 0.510 3012 Y N -0.638 119.648 120.300 -0.023 0.000 2.562 3012 Y HA 0.865 5.417 4.550 0.004 0.000 0.345 3012 Y C -0.567 175.343 175.900 0.017 0.000 1.045 3012 Y CA -1.655 56.459 58.100 0.022 0.000 1.028 3012 Y CB 0.923 39.389 38.460 0.010 0.000 1.297 3012 Y HN 0.731 nan 8.280 nan 0.000 0.463 3013 A N 1.830 124.758 122.820 0.179 0.000 2.331 3013 A HA 0.460 4.782 4.320 0.003 0.000 0.283 3013 A C -0.453 177.299 177.584 0.280 0.000 1.142 3013 A CA -0.589 51.532 52.037 0.140 0.000 0.812 3013 A CB 0.435 19.568 19.000 0.222 0.000 1.074 3013 A HN 0.814 nan 8.150 nan 0.000 0.497 3014 E N 1.451 121.736 120.200 0.142 0.000 2.134 3014 E HA 0.566 4.918 4.350 0.003 0.000 0.278 3014 E C -0.367 176.187 176.600 -0.077 0.000 0.959 3014 E CA -0.393 56.084 56.400 0.129 0.000 0.783 3014 E CB 1.067 30.861 29.700 0.157 0.000 1.095 3014 E HN 0.808 nan 8.360 nan 0.000 0.399 3015 A N 4.121 126.912 122.820 -0.048 0.000 2.380 3015 A HA 0.712 5.034 4.320 0.003 0.000 0.315 3015 A C -1.335 176.152 177.584 -0.162 0.000 1.101 3015 A CA -0.656 51.337 52.037 -0.074 0.000 0.771 3015 A CB 0.626 19.873 19.000 0.413 0.000 1.287 3015 A HN 0.576 nan 8.150 nan 0.000 0.436 3016 F N 0.477 120.658 119.950 0.385 0.000 2.507 3016 F HA 0.590 5.119 4.527 0.003 0.000 0.327 3016 F C -2.323 173.716 175.800 0.398 0.000 1.068 3016 F CA -2.589 55.626 58.000 0.358 0.000 0.965 3016 F CB 1.322 40.483 39.000 0.268 0.000 1.192 3016 F HN 0.240 nan 8.300 nan 0.000 0.476 3017 P HA 0.386 nan 4.420 nan 0.000 0.275 3017 P C -0.911 176.628 177.300 0.399 0.000 1.227 3017 P CA -0.018 63.347 63.100 0.442 0.000 0.781 3017 P CB 1.098 32.997 31.700 0.332 0.000 0.906 3018 I N 1.094 121.821 120.570 0.263 0.000 2.918 3018 I HA 0.295 4.467 4.170 0.003 0.000 0.301 3018 I C -1.120 175.030 176.117 0.054 0.000 1.312 3018 I CA -1.166 60.250 61.300 0.194 0.000 1.007 3018 I CB 1.958 40.010 38.000 0.086 0.000 1.281 3018 I HN 0.010 nan 8.210 nan 0.000 0.440 3019 K N 6.943 127.329 120.400 -0.024 0.000 2.276 3019 K HA 0.542 4.864 4.320 0.003 0.000 0.283 3019 K C -0.906 175.705 176.600 0.018 0.000 1.044 3019 K CA -0.084 56.162 56.287 -0.068 0.000 0.944 3019 K CB 0.828 33.202 32.500 -0.209 0.000 1.012 3019 K HN 0.453 nan 8.250 nan 0.000 0.472 3020 I N 1.741 122.357 120.570 0.077 0.000 2.466 3020 I HA 0.316 4.488 4.170 0.003 0.000 0.289 3020 I C -0.345 175.837 176.117 0.108 0.000 1.026 3020 I CA -1.058 60.284 61.300 0.070 0.000 1.078 3020 I CB 2.071 40.100 38.000 0.049 0.000 1.249 3020 I HN 0.487 nan 8.210 nan 0.000 0.429 3021 A N 6.708 129.583 122.820 0.092 0.000 2.292 3021 A HA 0.657 4.979 4.320 0.003 0.000 0.319 3021 A C -0.379 177.256 177.584 0.085 0.000 1.206 3021 A CA -0.587 51.507 52.037 0.095 0.000 0.835 3021 A CB 0.947 20.002 19.000 0.090 0.000 1.164 3021 A HN 0.786 nan 8.150 nan 0.000 0.505 3022 R N 1.937 122.493 120.500 0.094 0.000 2.346 3022 R HA 0.612 4.953 4.340 0.003 0.000 0.311 3022 R C -1.544 174.844 176.300 0.146 0.000 0.983 3022 R CA -0.231 55.938 56.100 0.116 0.000 0.880 3022 R CB 1.214 31.575 30.300 0.103 0.000 1.100 3022 R HN 0.511 nan 8.270 nan 0.000 0.453 3023 V N 5.510 125.527 119.914 0.171 0.000 2.638 3023 V HA 0.305 4.427 4.120 0.003 0.000 0.306 3023 V C -0.908 175.293 176.094 0.178 0.000 1.052 3023 V CA -1.005 61.391 62.300 0.160 0.000 0.885 3023 V CB 1.737 33.627 31.823 0.111 0.000 0.999 3023 V HN 0.582 nan 8.190 nan 0.000 0.424 3024 L N 6.284 127.600 121.223 0.154 0.000 2.257 3024 L HA 0.609 4.950 4.340 0.003 0.000 0.290 3024 L C -0.482 176.424 176.870 0.059 0.000 1.044 3024 L CA 0.282 55.118 54.840 -0.007 0.000 0.810 3024 L CB 0.644 42.661 42.059 -0.071 0.000 1.193 3024 L HN 0.556 nan 8.230 nan 0.000 0.425 3025 I N 5.137 125.712 120.570 0.008 0.000 2.307 3025 I HA 0.314 4.486 4.170 0.003 0.000 0.289 3025 I C 0.455 176.602 176.117 0.051 0.000 1.021 3025 I CA -0.340 60.994 61.300 0.056 0.000 1.224 3025 I CB 1.306 39.343 38.000 0.062 0.000 1.376 3025 I HN 0.705 nan 8.210 nan 0.000 0.470 3026 T N 3.070 117.694 114.554 0.118 0.000 2.944 3026 T HA 0.923 5.275 4.350 0.003 0.000 0.284 3026 T C -0.247 174.525 174.700 0.119 0.000 1.010 3026 T CA -0.580 61.588 62.100 0.113 0.000 1.025 3026 T CB 2.326 71.300 68.868 0.177 0.000 1.079 3026 T HN 0.707 nan 8.240 nan 0.000 0.516 3027 A N 0.213 123.102 122.820 0.115 0.000 2.515 3027 A HA 0.863 5.185 4.320 0.003 0.000 0.299 3027 A C 1.169 178.832 177.584 0.131 0.000 1.179 3027 A CA -0.381 51.738 52.037 0.137 0.000 0.656 3027 A CB 0.197 19.317 19.000 0.198 0.000 1.306 3027 A HN 1.400 nan 8.150 nan 0.000 0.459 3028 A N -0.698 122.211 122.820 0.148 0.000 1.969 3028 A HA 0.393 4.714 4.320 0.003 0.000 0.218 3028 A C 1.234 178.912 177.584 0.156 0.000 1.169 3028 A CA 2.465 54.580 52.037 0.130 0.000 0.635 3028 A CB -0.685 18.378 19.000 0.105 0.000 0.810 3028 A HN 2.138 nan 8.150 nan 0.000 0.445 3029 T N -5.625 109.060 114.554 0.218 0.000 2.841 3029 T HA 0.473 4.825 4.350 0.003 0.000 0.296 3029 T C 0.378 175.139 174.700 0.101 0.000 1.166 3029 T CA -0.460 61.728 62.100 0.147 0.000 1.007 3029 T CB 1.532 70.491 68.868 0.151 0.000 1.253 3029 T HN 0.089 nan 8.240 nan 0.000 0.511 3030 K N -0.169 120.254 120.400 0.038 0.000 2.074 3030 K HA -0.144 4.177 4.320 0.003 0.000 0.209 3030 K C 2.466 179.046 176.600 -0.032 0.000 1.048 3030 K CA 1.141 57.432 56.287 0.007 0.000 0.926 3030 K CB -0.141 32.353 32.500 -0.009 0.000 0.713 3030 K HN 0.416 nan 8.250 nan 0.000 0.444 3031 R N 0.487 120.920 120.500 -0.112 0.000 2.081 3031 R HA -0.154 4.187 4.340 0.003 0.000 0.235 3031 R C 1.733 177.839 176.300 -0.324 0.000 1.131 3031 R CA 1.720 57.656 56.100 -0.274 0.000 0.960 3031 R CB -0.480 29.548 30.300 -0.454 0.000 0.856 3031 R HN 0.360 nan 8.270 nan 0.000 0.436 3032 W N 0.404 121.710 121.300 0.010 0.000 2.436 3032 W HA 0.047 4.709 4.660 0.004 0.000 0.284 3032 W C 2.502 179.030 176.519 0.014 0.000 1.225 3032 W CA 0.729 58.081 57.345 0.012 0.000 1.271 3032 W CB -0.202 29.268 29.460 0.016 0.000 1.114 3032 W HN 0.218 nan 8.180 nan 0.000 0.559 3033 A N 0.063 122.998 122.820 0.192 0.000 1.902 3033 A HA -0.198 4.124 4.320 0.003 0.000 0.217 3033 A C 1.892 179.521 177.584 0.074 0.000 1.181 3033 A CA 1.552 53.660 52.037 0.119 0.000 0.623 3033 A CB -0.926 18.119 19.000 0.075 0.000 0.818 3033 A HN 0.264 nan 8.150 nan 0.000 0.443 3034 L N -0.258 120.983 121.223 0.030 0.000 2.056 3034 L HA -0.075 4.267 4.340 0.003 0.000 0.207 3034 L C 2.424 179.299 176.870 0.010 0.000 1.078 3034 L CA 1.563 56.406 54.840 0.005 0.000 0.749 3034 L CB -0.448 41.592 42.059 -0.031 0.000 0.901 3034 L HN 0.159 nan 8.230 nan 0.000 0.433 3035 V N 0.056 119.973 119.914 0.005 0.000 2.252 3035 V HA -0.380 3.742 4.120 0.003 0.000 0.249 3035 V C 2.747 178.888 176.094 0.078 0.000 1.056 3035 V CA 1.979 64.301 62.300 0.037 0.000 1.022 3035 V CB -1.334 30.545 31.823 0.093 0.000 0.641 3035 V HN 0.611 nan 8.190 nan 0.000 0.445 3036 A N -0.416 122.471 122.820 0.113 0.000 1.898 3036 A HA -0.052 4.270 4.320 0.003 0.000 0.216 3036 A C 2.416 180.035 177.584 0.059 0.000 1.181 3036 A CA 1.977 54.068 52.037 0.089 0.000 0.620 3036 A CB -0.834 18.229 19.000 0.105 0.000 0.819 3036 A HN 0.595 nan 8.150 nan 0.000 0.442 3037 A N -0.958 121.896 122.820 0.057 0.000 1.908 3037 A HA -0.104 4.218 4.320 0.003 0.000 0.218 3037 A C 2.306 179.912 177.584 0.036 0.000 1.181 3037 A CA 2.376 54.440 52.037 0.046 0.000 0.627 3037 A CB -1.239 17.787 19.000 0.043 0.000 0.818 3037 A HN 0.431 nan 8.150 nan 0.000 0.445 3038 T N -0.642 113.930 114.554 0.031 0.000 2.737 3038 T HA -0.116 4.236 4.350 0.003 0.000 0.265 3038 T C 1.938 176.653 174.700 0.025 0.000 1.038 3038 T CA 1.689 63.803 62.100 0.022 0.000 1.144 3038 T CB -0.229 68.646 68.868 0.012 0.000 0.866 3038 T HN 0.646 nan 8.240 nan 0.000 0.434 3039 E N 1.641 121.859 120.200 0.029 0.000 2.085 3039 E HA -0.064 4.288 4.350 0.003 0.000 0.194 3039 E C 2.152 178.768 176.600 0.026 0.000 0.994 3039 E CA 1.474 57.891 56.400 0.027 0.000 0.801 3039 E CB -0.545 29.172 29.700 0.027 0.000 0.743 3039 E HN 0.429 nan 8.360 nan 0.000 0.453 3040 A N -0.455 122.379 122.820 0.024 0.000 2.015 3040 A HA -0.095 4.227 4.320 0.003 0.000 0.219 3040 A C 2.213 179.807 177.584 0.017 0.000 1.163 3040 A CA 1.949 53.997 52.037 0.018 0.000 0.646 3040 A CB -0.721 18.291 19.000 0.020 0.000 0.806 3040 A HN 0.424 nan 8.150 nan 0.000 0.448 3041 T N -3.288 111.278 114.554 0.020 0.000 3.105 3041 T HA 0.436 4.788 4.350 0.003 0.000 0.253 3041 T C 0.844 175.551 174.700 0.012 0.000 1.047 3041 T CA 0.319 62.425 62.100 0.010 0.000 0.944 3041 T CB 0.054 68.931 68.868 0.014 0.000 1.016 3041 T HN 0.383 nan 8.240 nan 0.000 0.544 3042 G N 0.718 109.539 108.800 0.034 0.000 2.599 3042 G HA2 0.416 4.377 3.960 0.003 0.000 0.264 3042 G HA3 0.416 4.377 3.960 0.003 0.000 0.264 3042 G C -0.141 174.843 174.900 0.138 0.000 1.200 3042 G CA -0.822 44.316 45.100 0.063 0.000 0.896 3042 G HN 0.341 nan 8.290 nan 0.000 0.536 3043 F N -0.712 119.201 119.950 -0.061 0.000 2.943 3043 F HA -0.193 4.336 4.527 0.003 0.000 0.258 3043 F C 0.689 176.436 175.800 -0.088 0.000 0.995 3043 F CA 0.398 58.356 58.000 -0.071 0.000 0.896 3043 F CB -1.036 37.933 39.000 -0.052 0.000 0.821 3043 F HN 1.093 nan 8.300 nan 0.000 0.828 3044 A N 0.757 123.539 122.820 -0.063 0.000 3.368 3044 A HA 0.466 4.788 4.320 0.003 0.000 0.211 3044 A C 1.048 178.506 177.584 -0.210 0.000 1.004 3044 A CA 0.324 52.250 52.037 -0.185 0.000 1.059 3044 A CB -0.693 18.228 19.000 -0.132 0.000 1.298 3044 A HN 0.754 nan 8.150 nan 0.000 0.613 3045 T N -2.849 111.531 114.554 -0.290 0.000 2.937 3045 T HA 0.303 4.654 4.350 0.003 0.000 0.260 3045 T C 0.834 175.174 174.700 -0.600 0.000 1.051 3045 T CA 0.985 62.748 62.100 -0.562 0.000 1.141 3045 T CB 0.058 68.432 68.868 -0.824 0.000 0.879 3045 T HN 0.935 nan 8.240 nan 0.000 0.459 3046 S N 0.123 115.591 115.700 -0.387 0.000 2.566 3046 S HA 0.436 4.908 4.470 0.003 0.000 0.273 3046 S C 0.771 175.250 174.600 -0.201 0.000 1.157 3046 S CA -0.359 57.703 58.200 -0.229 0.000 0.938 3046 S CB 1.823 64.945 63.200 -0.131 0.000 1.087 3046 S HN 0.425 nan 8.310 nan 0.000 0.474 3047 V N 3.837 123.618 119.914 -0.221 0.000 2.720 3047 V HA -0.005 4.116 4.120 0.003 0.000 0.256 3047 V C 1.940 177.951 176.094 -0.138 0.000 1.082 3047 V CA 1.324 63.470 62.300 -0.257 0.000 1.101 3047 V CB -1.157 30.372 31.823 -0.490 0.000 0.693 3047 V HN 0.779 nan 8.190 nan 0.000 0.479 3048 I N -0.164 120.365 120.570 -0.068 0.000 2.118 3048 I HA -0.243 3.929 4.170 0.003 0.000 0.241 3048 I C 2.458 178.563 176.117 -0.021 0.000 1.070 3048 I CA 2.609 63.907 61.300 -0.003 0.000 1.327 3048 I CB -0.257 37.754 38.000 0.018 0.000 1.034 3048 I HN 0.305 nan 8.210 nan 0.000 0.405 3049 M N -2.190 117.383 119.600 -0.046 0.000 2.279 3049 M HA 0.182 4.664 4.480 0.003 0.000 0.299 3049 M C -0.011 176.230 176.300 -0.098 0.000 0.970 3049 M CA 0.090 55.371 55.300 -0.031 0.000 1.065 3049 M CB 0.765 33.377 32.600 0.020 0.000 1.669 3049 M HN 0.063 nan 8.290 nan 0.000 0.582 3050 C N 1.059 120.235 119.300 -0.207 0.000 2.398 3050 C HA 0.335 4.796 4.460 0.003 0.000 0.364 3050 C C -1.041 173.688 174.990 -0.435 0.000 1.219 3050 C CA -0.994 57.742 59.018 -0.470 0.000 2.312 3050 C CB 0.937 28.404 27.740 -0.454 0.000 2.428 3050 C HN 0.281 nan 8.230 nan 0.000 0.564 3051 P HA 0.020 nan 4.420 nan 0.000 0.223 3051 P C 0.076 177.220 177.300 -0.261 0.000 1.144 3051 P CA 1.355 64.250 63.100 -0.342 0.000 0.783 3051 P CB 0.219 31.716 31.700 -0.338 0.000 0.771 3052 A N -1.691 120.951 122.820 -0.298 0.000 2.564 3052 A HA 0.483 4.805 4.320 0.003 0.000 0.291 3052 A C -1.520 175.924 177.584 -0.234 0.000 1.102 3052 A CA -0.632 51.268 52.037 -0.229 0.000 0.660 3052 A CB 0.727 19.628 19.000 -0.165 0.000 1.283 3052 A HN -0.155 nan 8.150 nan 0.000 0.430 3053 E N -0.218 119.861 120.200 -0.200 0.000 2.145 3053 E HA 0.620 4.972 4.350 0.003 0.000 0.270 3053 E C -0.436 176.101 176.600 -0.106 0.000 0.906 3053 E CA -0.332 55.969 56.400 -0.164 0.000 0.761 3053 E CB 1.828 31.433 29.700 -0.159 0.000 1.116 3053 E HN 1.035 nan 8.360 nan 0.000 0.408 3054 A N 2.433 125.204 122.820 -0.082 0.000 2.587 3054 A HA 0.947 5.269 4.320 0.003 0.000 0.293 3054 A C -0.601 176.972 177.584 -0.018 0.000 1.087 3054 A CA -0.200 51.812 52.037 -0.040 0.000 0.692 3054 A CB 2.124 21.102 19.000 -0.037 0.000 1.291 3054 A HN 0.655 nan 8.150 nan 0.000 0.407 3055 G N -0.655 108.150 108.800 0.007 0.000 2.495 3055 G HA2 0.518 4.480 3.960 0.003 0.000 0.294 3055 G HA3 0.518 4.480 3.960 0.003 0.000 0.294 3055 G C -1.525 173.398 174.900 0.038 0.000 1.397 3055 G CA -0.694 44.418 45.100 0.021 0.000 0.790 3055 G HN 0.758 nan 8.290 nan 0.000 0.486 3056 I N 1.113 121.708 120.570 0.042 0.000 2.352 3056 I HA 0.181 4.353 4.170 0.003 0.000 0.290 3056 I C 1.462 177.618 176.117 0.064 0.000 1.036 3056 I CA -0.105 61.230 61.300 0.058 0.000 1.336 3056 I CB 1.836 39.865 38.000 0.049 0.000 1.407 3056 I HN 0.875 nan 8.210 nan 0.000 0.497 3057 E N 7.584 127.837 120.200 0.090 0.000 2.060 3057 E HA 0.002 4.354 4.350 0.003 0.000 0.189 3057 E C 0.371 177.019 176.600 0.080 0.000 0.974 3057 E CA 0.478 56.924 56.400 0.077 0.000 0.808 3057 E CB 0.547 30.297 29.700 0.083 0.000 0.768 3057 E HN 0.702 nan 8.360 nan 0.000 0.453 3058 R N -1.019 119.559 120.500 0.131 0.000 3.112 3058 R HA 0.142 4.484 4.340 0.003 0.000 0.271 3058 R C -1.813 174.596 176.300 0.181 0.000 1.008 3058 R CA -0.844 55.332 56.100 0.126 0.000 0.903 3058 R CB -0.085 30.274 30.300 0.098 0.000 1.267 3058 R HN -0.077 nan 8.270 nan 0.000 0.514 3059 L N 1.771 123.066 121.223 0.120 0.000 2.456 3059 L HA 0.521 4.863 4.340 0.003 0.000 0.272 3059 L C 0.395 177.345 176.870 0.134 0.000 1.189 3059 L CA 0.567 55.463 54.840 0.094 0.000 0.846 3059 L CB 1.067 43.158 42.059 0.053 0.000 1.111 3059 L HN 0.811 nan 8.230 nan 0.000 0.475 3060 A N 2.272 125.130 122.820 0.063 0.000 2.288 3060 A HA 0.568 4.890 4.320 0.003 0.000 0.320 3060 A C 0.129 177.729 177.584 0.026 0.000 1.217 3060 A CA -0.444 51.630 52.037 0.061 0.000 0.840 3060 A CB 0.879 19.771 19.000 -0.180 0.000 1.179 3060 A HN 0.645 nan 8.150 nan 0.000 0.504 3061 S N 2.541 118.270 115.700 0.049 0.000 2.572 3061 S HA 0.270 4.742 4.470 0.003 0.000 0.279 3061 S C -1.398 173.204 174.600 0.004 0.000 1.341 3061 S CA -0.991 57.224 58.200 0.025 0.000 1.043 3061 S CB 0.422 63.639 63.200 0.030 0.000 0.887 3061 S HN 0.480 nan 8.310 nan 0.000 0.516 3062 P HA -0.106 nan 4.420 nan 0.000 0.220 3062 P C 1.246 178.537 177.300 -0.015 0.000 1.144 3062 P CA 1.250 64.344 63.100 -0.009 0.000 0.800 3062 P CB -0.088 31.612 31.700 0.001 0.000 0.772 3063 S N -0.958 114.738 115.700 -0.005 0.000 2.562 3063 S HA -0.063 4.409 4.470 0.003 0.000 0.221 3063 S C 1.449 176.044 174.600 -0.009 0.000 0.975 3063 S CA 0.532 58.728 58.200 -0.007 0.000 0.918 3063 S CB -0.849 62.351 63.200 0.001 0.000 0.772 3063 S HN 0.403 nan 8.310 nan 0.000 0.531 3064 E N 0.745 120.943 120.200 -0.005 0.000 2.572 3064 E HA 0.107 4.459 4.350 0.003 0.000 0.220 3064 E C 0.219 176.805 176.600 -0.024 0.000 0.945 3064 E CA 0.018 56.422 56.400 0.006 0.000 1.070 3064 E CB 0.064 29.798 29.700 0.057 0.000 1.090 3064 E HN 0.477 nan 8.360 nan 0.000 0.506 3065 T N -0.940 113.569 114.554 -0.076 0.000 2.922 3065 T HA 0.294 4.646 4.350 0.003 0.000 0.285 3065 T C -1.893 172.647 174.700 -0.265 0.000 1.005 3065 T CA -1.858 60.136 62.100 -0.177 0.000 1.061 3065 T CB 1.544 70.308 68.868 -0.173 0.000 1.007 3065 T HN -0.283 nan 8.240 nan 0.000 0.502 3066 P HA -0.048 nan 4.420 nan 0.000 0.219 3066 P C 0.810 177.892 177.300 -0.363 0.000 1.146 3066 P CA 0.999 63.786 63.100 -0.521 0.000 0.808 3066 P CB 0.014 31.126 31.700 -0.981 0.000 0.779 3067 D N -2.780 117.419 120.400 -0.336 0.000 2.395 3067 D HA 0.167 4.809 4.640 0.003 0.000 0.213 3067 D C 1.222 177.489 176.300 -0.056 0.000 1.110 3067 D CA 0.187 54.124 54.000 -0.105 0.000 0.835 3067 D CB -0.763 40.068 40.800 0.051 0.000 0.965 3067 D HN 0.145 nan 8.370 nan 0.000 0.505 3068 G N 0.586 109.338 108.800 -0.080 0.000 2.143 3068 G HA2 -0.301 3.661 3.960 0.003 0.000 0.248 3068 G HA3 -0.301 3.661 3.960 0.003 0.000 0.248 3068 G C 0.086 174.975 174.900 -0.019 0.000 0.991 3068 G CA -0.051 45.024 45.100 -0.042 0.000 0.689 3068 G HN 0.443 nan 8.290 nan 0.000 0.522 3069 R N 0.330 120.819 120.500 -0.018 0.000 2.778 3069 R HA 0.500 4.842 4.340 0.003 0.000 0.277 3069 R C -2.482 173.823 176.300 0.007 0.000 0.977 3069 R CA -2.033 54.075 56.100 0.013 0.000 0.950 3069 R CB 2.086 32.413 30.300 0.045 0.000 1.165 3069 R HN 0.088 nan 8.270 nan 0.000 0.474 3070 P HA 0.037 nan 4.420 nan 0.000 0.266 3070 P C -0.513 176.791 177.300 0.008 0.000 1.195 3070 P CA 0.173 63.282 63.100 0.015 0.000 0.768 3070 P CB 0.970 32.688 31.700 0.030 0.000 0.838 3071 G N 0.679 109.461 108.800 -0.030 0.000 2.766 3071 G HA2 0.596 4.558 3.960 0.003 0.000 0.288 3071 G HA3 0.596 4.558 3.960 0.003 0.000 0.288 3071 G C -1.777 173.071 174.900 -0.086 0.000 1.408 3071 G CA -0.627 44.433 45.100 -0.066 0.000 0.852 3071 G HN 0.366 nan 8.290 nan 0.000 0.487 3072 V N 0.164 120.010 119.914 -0.114 0.000 2.623 3072 V HA 0.362 4.484 4.120 0.003 0.000 0.304 3072 V C -1.483 174.554 176.094 -0.095 0.000 1.054 3072 V CA -0.806 61.462 62.300 -0.054 0.000 0.882 3072 V CB 1.503 33.335 31.823 0.014 0.000 1.002 3072 V HN 0.636 nan 8.190 nan 0.000 0.424 3073 Y N 3.885 124.216 120.300 0.050 0.000 2.336 3073 Y HA 0.566 5.118 4.550 0.003 0.000 0.335 3073 Y C 0.428 176.354 175.900 0.043 0.000 1.046 3073 Y CA -0.410 57.721 58.100 0.050 0.000 1.198 3073 Y CB 1.599 40.083 38.460 0.040 0.000 1.182 3073 Y HN 0.540 nan 8.280 nan 0.000 0.502 3074 V N 1.018 121.049 119.914 0.195 0.000 2.769 3074 V HA 0.640 4.762 4.120 0.003 0.000 0.312 3074 V C -0.859 175.301 176.094 0.110 0.000 1.061 3074 V CA -1.156 61.217 62.300 0.121 0.000 0.931 3074 V CB 1.982 33.854 31.823 0.082 0.000 1.010 3074 V HN 0.712 nan 8.190 nan 0.000 0.433 3075 Q N 2.849 122.693 119.800 0.073 0.000 2.337 3075 Q HA 0.732 5.074 4.340 0.003 0.000 0.266 3075 Q C -1.288 174.731 176.000 0.031 0.000 1.023 3075 Q CA -0.564 55.272 55.803 0.055 0.000 0.829 3075 Q CB 2.894 31.656 28.738 0.040 0.000 1.306 3075 Q HN 0.794 nan 8.270 nan 0.000 0.449 3076 I N 1.886 122.472 120.570 0.027 0.000 2.436 3076 I HA 0.452 4.624 4.170 0.003 0.000 0.289 3076 I C -0.911 175.201 176.117 -0.009 0.000 1.010 3076 I CA -0.811 60.489 61.300 0.001 0.000 1.098 3076 I CB 1.572 39.577 38.000 0.009 0.000 1.266 3076 I HN 0.613 nan 8.210 nan 0.000 0.434 3077 C N 3.637 122.906 119.300 -0.052 0.000 2.441 3077 C HA 0.846 5.308 4.460 0.003 0.000 0.318 3077 C C 0.379 175.278 174.990 -0.152 0.000 1.222 3077 C CA -0.611 58.360 59.018 -0.079 0.000 1.474 3077 C CB 1.086 28.772 27.740 -0.091 0.000 2.125 3077 C HN 0.859 nan 8.230 nan 0.000 0.479 3078 T N -1.458 113.010 114.554 -0.143 0.000 2.838 3078 T HA 0.635 4.987 4.350 0.003 0.000 0.292 3078 T C 0.248 174.835 174.700 -0.187 0.000 1.113 3078 T CA -0.434 61.540 62.100 -0.210 0.000 1.008 3078 T CB 0.861 69.675 68.868 -0.090 0.000 1.259 3078 T HN 0.215 nan 8.240 nan 0.000 0.520 3079 F N 1.004 120.923 119.950 -0.052 0.000 2.187 3079 F HA 0.373 4.902 4.527 0.003 0.000 0.295 3079 F C 1.158 176.895 175.800 -0.105 0.000 1.091 3079 F CA 0.501 58.460 58.000 -0.067 0.000 1.308 3079 F CB -0.392 38.572 39.000 -0.059 0.000 1.030 3079 F HN 0.338 nan 8.300 nan 0.000 0.487 3080 K N -1.173 119.294 120.400 0.110 0.000 2.164 3080 K HA 0.221 4.543 4.320 0.003 0.000 0.258 3080 K C 0.092 176.723 176.600 0.051 0.000 0.951 3080 K CA -0.571 55.735 56.287 0.033 0.000 0.844 3080 K CB 0.736 33.276 32.500 0.067 0.000 1.099 3080 K HN -0.172 nan 8.250 nan 0.000 0.435 3081 Y N 0.817 121.151 120.300 0.058 0.000 2.315 3081 Y HA -0.203 4.349 4.550 0.003 0.000 0.288 3081 Y C 2.086 178.005 175.900 0.031 0.000 1.154 3081 Y CA 1.228 59.353 58.100 0.042 0.000 1.229 3081 Y CB -0.147 38.337 38.460 0.040 0.000 0.980 3081 Y HN 0.766 nan 8.280 nan 0.000 0.540 3082 E N 0.059 120.369 120.200 0.183 0.000 2.031 3082 E HA -0.233 4.119 4.350 0.003 0.000 0.193 3082 E C 2.340 178.986 176.600 0.077 0.000 0.994 3082 E CA 1.226 57.690 56.400 0.106 0.000 0.800 3082 E CB -0.151 29.596 29.700 0.078 0.000 0.752 3082 E HN 0.381 nan 8.360 nan 0.000 0.447 3083 A N 0.909 123.769 122.820 0.067 0.000 2.015 3083 A HA -0.123 4.199 4.320 0.003 0.000 0.219 3083 A C 2.068 179.672 177.584 0.033 0.000 1.163 3083 A CA 0.905 52.963 52.037 0.036 0.000 0.646 3083 A CB -0.444 18.568 19.000 0.021 0.000 0.806 3083 A HN 0.362 nan 8.150 nan 0.000 0.448 3084 L N 0.205 121.468 121.223 0.068 0.000 2.027 3084 L HA -0.111 4.231 4.340 0.003 0.000 0.206 3084 L C 2.267 179.175 176.870 0.063 0.000 1.074 3084 L CA 2.601 57.484 54.840 0.072 0.000 0.745 3084 L CB -0.794 41.354 42.059 0.148 0.000 0.898 3084 L HN 0.615 nan 8.230 nan 0.000 0.433 3085 E N -0.682 119.561 120.200 0.072 0.000 2.085 3085 E HA -0.304 4.048 4.350 0.003 0.000 0.194 3085 E C 2.118 178.738 176.600 0.034 0.000 0.994 3085 E CA 1.532 57.962 56.400 0.050 0.000 0.801 3085 E CB -0.189 29.538 29.700 0.044 0.000 0.743 3085 E HN 0.644 nan 8.360 nan 0.000 0.453 3086 E N -0.388 119.828 120.200 0.027 0.000 2.077 3086 E HA -0.237 4.115 4.350 0.003 0.000 0.193 3086 E C 2.174 178.776 176.600 0.003 0.000 0.989 3086 E CA 1.129 57.536 56.400 0.012 0.000 0.800 3086 E CB 0.119 29.823 29.700 0.007 0.000 0.746 3086 E HN 0.276 nan 8.360 nan 0.000 0.452 3087 Q N 0.140 119.940 119.800 -0.000 0.000 2.123 3087 Q HA -0.082 4.260 4.340 0.003 0.000 0.199 3087 Q C 2.430 178.429 176.000 -0.002 0.000 0.966 3087 Q CA 0.703 56.497 55.803 -0.014 0.000 0.845 3087 Q CB -0.112 28.607 28.738 -0.031 0.000 0.907 3087 Q HN 0.405 nan 8.270 nan 0.000 0.439 3088 L N -0.019 121.214 121.223 0.016 0.000 1.994 3088 L HA -0.189 4.153 4.340 0.003 0.000 0.208 3088 L C 2.271 179.155 176.870 0.023 0.000 1.071 3088 L CA 0.714 55.570 54.840 0.028 0.000 0.745 3088 L CB -0.504 41.581 42.059 0.045 0.000 0.892 3088 L HN 0.223 nan 8.230 nan 0.000 0.431 3089 L N 0.010 121.246 121.223 0.021 0.000 2.042 3089 L HA -0.233 4.109 4.340 0.003 0.000 0.210 3089 L C 2.513 179.377 176.870 -0.011 0.000 1.076 3089 L CA 1.931 56.779 54.840 0.013 0.000 0.749 3089 L CB -1.001 41.067 42.059 0.015 0.000 0.893 3089 L HN 0.392 nan 8.230 nan 0.000 0.432 3090 E N -1.033 119.160 120.200 -0.013 0.000 2.076 3090 E HA -0.147 4.205 4.350 0.003 0.000 0.190 3090 E C 2.299 178.881 176.600 -0.031 0.000 0.979 3090 E CA 0.587 56.972 56.400 -0.024 0.000 0.807 3090 E CB 0.106 29.796 29.700 -0.017 0.000 0.761 3090 E HN 0.380 nan 8.360 nan 0.000 0.454 3091 R N 0.299 120.786 120.500 -0.020 0.000 2.075 3091 R HA 0.036 4.378 4.340 0.003 0.000 0.226 3091 R C 2.300 178.586 176.300 -0.024 0.000 1.114 3091 R CA 0.822 56.911 56.100 -0.017 0.000 0.972 3091 R CB 0.001 30.296 30.300 -0.008 0.000 0.869 3091 R HN 0.137 nan 8.270 nan 0.000 0.437 3092 I N -0.592 119.969 120.570 -0.015 0.000 2.333 3092 I HA -0.088 4.084 4.170 0.003 0.000 0.246 3092 I C 2.381 178.447 176.117 -0.086 0.000 1.106 3092 I CA 1.231 62.523 61.300 -0.013 0.000 1.411 3092 I CB -0.461 37.564 38.000 0.040 0.000 1.082 3092 I HN 0.304 nan 8.210 nan 0.000 0.420 3093 G N 0.048 108.790 108.800 -0.097 0.000 2.408 3093 G HA2 -0.187 3.775 3.960 0.003 0.000 0.217 3093 G HA3 -0.187 3.775 3.960 0.003 0.000 0.217 3093 G C 1.599 176.350 174.900 -0.249 0.000 1.150 3093 G CA 0.478 45.465 45.100 -0.188 0.000 0.776 3093 G HN 0.261 nan 8.290 nan 0.000 0.542 3094 Q N -0.943 118.761 119.800 -0.160 0.000 2.396 3094 Q HA 0.146 4.488 4.340 0.003 0.000 0.209 3094 Q C 2.004 177.927 176.000 -0.128 0.000 0.906 3094 Q CA 0.380 56.094 55.803 -0.147 0.000 0.927 3094 Q CB 0.394 29.081 28.738 -0.084 0.000 1.069 3094 Q HN 0.546 nan 8.270 nan 0.000 0.523 3095 C N -1.421 117.814 119.300 -0.109 0.000 3.545 3095 C HA 0.300 4.762 4.460 0.003 0.000 0.368 3095 C C 2.125 177.071 174.990 -0.072 0.000 1.400 3095 C CA -0.244 58.733 59.018 -0.068 0.000 1.848 3095 C CB 0.351 28.076 27.740 -0.026 0.000 2.576 3095 C HN 0.131 nan 8.230 nan 0.000 0.683 3096 V N 0.177 120.021 119.914 -0.117 0.000 3.090 3096 V HA 0.112 4.234 4.120 0.003 0.000 0.237 3096 V C 1.950 177.859 176.094 -0.307 0.000 1.209 3096 V CA 0.627 62.869 62.300 -0.097 0.000 1.209 3096 V CB -0.445 31.385 31.823 0.012 0.000 0.971 3096 V HN 0.441 nan 8.190 nan 0.000 0.477 3097 L N 1.282 122.135 121.223 -0.617 0.000 2.131 3097 L HA -0.157 4.185 4.340 0.003 0.000 0.210 3097 L C 2.472 178.929 176.870 -0.689 0.000 1.092 3097 L CA 2.305 56.412 54.840 -1.222 0.000 0.759 3097 L CB -0.219 41.180 42.059 -1.101 0.000 0.903 3097 L HN 0.628 nan 8.230 nan 0.000 0.435 3098 T N -2.677 111.626 114.554 -0.418 0.000 3.081 3098 T HA 0.284 4.636 4.350 0.003 0.000 0.255 3098 T C 0.799 175.400 174.700 -0.165 0.000 1.113 3098 T CA 0.231 62.175 62.100 -0.261 0.000 1.082 3098 T CB -0.252 68.497 68.868 -0.197 0.000 0.939 3098 T HN 0.321 nan 8.240 nan 0.000 0.506 3099 A N 2.602 125.337 122.820 -0.142 0.000 2.327 3099 A HA 0.634 4.956 4.320 0.003 0.000 0.283 3099 A C -2.626 174.913 177.584 -0.075 0.000 1.127 3099 A CA -1.994 50.009 52.037 -0.056 0.000 0.810 3099 A CB 0.149 19.157 19.000 0.013 0.000 1.066 3099 A HN 0.171 nan 8.150 nan 0.000 0.492 3100 P HA 0.086 nan 4.420 nan 0.000 0.263 3100 P C 0.710 177.886 177.300 -0.206 0.000 1.195 3100 P CA 1.850 64.762 63.100 -0.312 0.000 0.762 3100 P CB 0.363 31.585 31.700 -0.798 0.000 0.799 3101 T N -1.128 113.344 114.554 -0.136 0.000 6.974 3101 T HA -0.215 4.137 4.350 0.003 0.000 0.287 3101 T C 0.353 175.087 174.700 0.057 0.000 2.146 3101 T CA 1.385 63.454 62.100 -0.051 0.000 3.451 3101 T CB -2.955 65.854 68.868 -0.099 0.000 1.630 3101 T HN 0.607 nan 8.240 nan 0.000 1.173 3102 T N -0.029 114.590 114.554 0.108 0.000 2.898 3102 T HA 0.698 5.050 4.350 0.003 0.000 0.301 3102 T C 0.245 175.057 174.700 0.188 0.000 1.049 3102 T CA -0.186 62.014 62.100 0.167 0.000 1.095 3102 T CB 1.569 70.553 68.868 0.194 0.000 0.976 3102 T HN 1.727 nan 8.240 nan 0.000 0.539 3103 A N 1.434 124.291 122.820 0.062 0.000 2.454 3103 A HA 0.774 5.095 4.320 0.003 0.000 0.302 3103 A C -0.203 177.225 177.584 -0.260 0.000 1.079 3103 A CA -0.766 51.126 52.037 -0.242 0.000 0.731 3103 A CB 1.755 20.580 19.000 -0.292 0.000 1.299 3103 A HN 1.732 nan 8.150 nan 0.000 0.413 3104 V N -1.157 118.436 119.914 -0.535 0.000 2.555 3104 V HA 0.954 5.076 4.120 0.003 0.000 0.302 3104 V C -0.993 174.718 176.094 -0.638 0.000 1.038 3104 V CA -0.771 61.326 62.300 -0.338 0.000 0.887 3104 V CB 0.845 32.633 31.823 -0.059 0.000 0.991 3104 V HN 0.676 nan 8.190 nan 0.000 0.434 3105 F N 1.372 121.314 119.950 -0.013 0.000 2.603 3105 F HA 0.526 5.055 4.527 0.003 0.000 0.317 3105 F C 0.302 176.127 175.800 0.042 0.000 1.066 3105 F CA -0.880 57.120 58.000 0.000 0.000 0.941 3105 F CB 1.753 40.744 39.000 -0.015 0.000 1.291 3105 F HN 0.575 nan 8.300 nan 0.000 0.472 3106 N N 0.756 119.611 118.700 0.259 0.000 2.452 3106 N HA 0.115 4.857 4.740 0.003 0.000 0.266 3106 N C 0.812 176.443 175.510 0.202 0.000 1.209 3106 N CA 0.319 53.478 53.050 0.181 0.000 0.929 3106 N CB 1.535 40.106 38.487 0.140 0.000 1.063 3106 N HN 0.845 nan 8.380 nan 0.000 0.472 3107 G N 2.847 111.768 108.800 0.202 0.000 2.777 3107 G HA2 0.075 4.037 3.960 0.003 0.000 0.211 3107 G HA3 0.075 4.037 3.960 0.003 0.000 0.211 3107 G C 0.588 175.569 174.900 0.135 0.000 1.149 3107 G CA 0.135 45.381 45.100 0.243 0.000 0.785 3107 G HN 0.555 nan 8.290 nan 0.000 0.536 3108 L N 1.449 122.735 121.223 0.104 0.000 2.594 3108 L HA 0.274 4.616 4.340 0.003 0.000 0.245 3108 L C -1.566 175.340 176.870 0.060 0.000 1.460 3108 L CA -1.389 53.491 54.840 0.067 0.000 0.865 3108 L CB 2.461 44.558 42.059 0.062 0.000 1.131 3108 L HN -0.059 nan 8.230 nan 0.000 0.506 3109 P HA -0.110 nan 4.420 nan 0.000 0.226 3109 P C 0.581 177.902 177.300 0.036 0.000 1.153 3109 P CA 1.078 64.210 63.100 0.054 0.000 0.777 3109 P CB 0.525 32.258 31.700 0.054 0.000 0.794 3110 E N -0.691 119.528 120.200 0.031 0.000 2.476 3110 E HA 0.228 4.580 4.350 0.003 0.000 0.199 3110 E C 1.016 177.630 176.600 0.023 0.000 1.021 3110 E CA -0.328 56.086 56.400 0.023 0.000 0.907 3110 E CB -0.202 29.509 29.700 0.019 0.000 0.974 3110 E HN 0.137 nan 8.360 nan 0.000 0.489 3111 A N 1.532 124.369 122.820 0.028 0.000 2.507 3111 A HA -0.062 4.260 4.320 0.003 0.000 0.235 3111 A C 1.379 178.971 177.584 0.013 0.000 1.070 3111 A CA 0.273 52.327 52.037 0.028 0.000 0.768 3111 A CB 0.405 19.427 19.000 0.036 0.000 1.011 3111 A HN 0.157 nan 8.150 nan 0.000 0.502 3112 E N 0.538 120.745 120.200 0.012 0.000 2.046 3112 E HA -0.111 4.241 4.350 0.003 0.000 0.190 3112 E C 0.369 176.941 176.600 -0.047 0.000 0.982 3112 E CA 0.905 57.302 56.400 -0.005 0.000 0.800 3112 E CB -0.009 29.698 29.700 0.012 0.000 0.756 3112 E HN 0.483 nan 8.360 nan 0.000 0.449 3113 K N 1.658 122.002 120.400 -0.093 0.000 2.383 3113 K HA 0.039 4.361 4.320 0.003 0.000 0.286 3113 K C -1.118 175.397 176.600 -0.141 0.000 1.051 3113 K CA 0.291 56.445 56.287 -0.223 0.000 0.974 3113 K CB 0.844 33.006 32.500 -0.564 0.000 0.968 3113 K HN -0.009 nan 8.250 nan 0.000 0.475 3114 Q N 3.430 123.160 119.800 -0.116 0.000 2.303 3114 Q HA 0.236 4.578 4.340 0.003 0.000 0.267 3114 Q C -1.204 174.767 176.000 -0.050 0.000 1.011 3114 Q CA -0.470 55.301 55.803 -0.053 0.000 0.740 3114 Q CB 1.779 30.504 28.738 -0.022 0.000 1.250 3114 Q HN 0.657 nan 8.270 nan 0.000 0.458 3115 D N 2.358 122.743 120.400 -0.026 0.000 2.277 3115 D HA 0.054 4.695 4.640 0.003 0.000 0.249 3115 D C 0.467 176.793 176.300 0.044 0.000 1.134 3115 D CA -0.254 53.746 54.000 -0.000 0.000 0.863 3115 D CB 1.121 41.929 40.800 0.013 0.000 1.143 3115 D HN 0.388 nan 8.370 nan 0.000 0.458 3116 N N 2.324 121.058 118.700 0.057 0.000 3.259 3116 N HA -0.028 4.714 4.740 0.003 0.000 0.308 3116 N C 0.834 176.451 175.510 0.178 0.000 1.334 3116 N CA -0.247 52.872 53.050 0.114 0.000 1.202 3116 N CB 0.286 38.815 38.487 0.069 0.000 1.485 3116 N HN 0.091 nan 8.380 nan 0.000 0.549 3117 V N 0.225 120.224 119.914 0.140 0.000 2.407 3117 V HA -0.134 3.988 4.120 0.003 0.000 0.248 3117 V C 2.527 178.718 176.094 0.161 0.000 1.055 3117 V CA 2.170 64.551 62.300 0.134 0.000 1.049 3117 V CB -1.003 30.881 31.823 0.102 0.000 0.662 3117 V HN 0.594 nan 8.190 nan 0.000 0.455 3118 G N -0.759 108.155 108.800 0.189 0.000 2.421 3118 G HA2 -0.315 3.647 3.960 0.003 0.000 0.216 3118 G HA3 -0.315 3.647 3.960 0.003 0.000 0.216 3118 G C 1.571 176.532 174.900 0.103 0.000 1.171 3118 G CA 0.968 46.196 45.100 0.213 0.000 0.775 3118 G HN 0.478 nan 8.290 nan 0.000 0.543 3119 F N 1.505 121.427 119.950 -0.047 0.000 2.091 3119 F HA -0.099 4.430 4.527 0.003 0.000 0.299 3119 F C 2.735 178.521 175.800 -0.023 0.000 1.103 3119 F CA 2.145 59.955 58.000 -0.316 0.000 1.228 3119 F CB 0.017 38.998 39.000 -0.031 0.000 0.984 3119 F HN 0.032 nan 8.300 nan 0.000 0.477 3120 K N 0.081 120.625 120.400 0.240 0.000 2.097 3120 K HA -0.107 4.215 4.320 0.003 0.000 0.205 3120 K C 2.048 178.767 176.600 0.198 0.000 1.050 3120 K CA 1.488 57.909 56.287 0.223 0.000 0.938 3120 K CB -0.323 32.270 32.500 0.155 0.000 0.718 3120 K HN 0.362 nan 8.250 nan 0.000 0.442 3121 L N 1.444 122.741 121.223 0.123 0.000 2.217 3121 L HA -0.141 4.200 4.340 0.003 0.000 0.211 3121 L C 2.409 179.356 176.870 0.129 0.000 1.107 3121 L CA 0.970 55.886 54.840 0.127 0.000 0.783 3121 L CB -0.397 41.755 42.059 0.155 0.000 0.919 3121 L HN 0.219 nan 8.230 nan 0.000 0.442 3122 K N 0.148 120.524 120.400 -0.040 0.000 2.209 3122 K HA -0.174 4.148 4.320 0.003 0.000 0.204 3122 K C 1.781 178.268 176.600 -0.189 0.000 1.048 3122 K CA 1.430 57.608 56.287 -0.182 0.000 0.940 3122 K CB -0.419 31.734 32.500 -0.579 0.000 0.729 3122 K HN 0.096 nan 8.250 nan 0.000 0.451 3123 F N 0.672 120.523 119.950 -0.165 0.000 2.408 3123 F HA -0.050 4.479 4.527 0.003 0.000 0.300 3123 F C 1.910 177.700 175.800 -0.018 0.000 1.090 3123 F CA 0.664 58.592 58.000 -0.121 0.000 1.427 3123 F CB -0.445 38.476 39.000 -0.131 0.000 1.070 3123 F HN 0.011 nan 8.300 nan 0.000 0.549 3124 F N 0.898 120.885 119.950 0.061 0.000 2.250 3124 F HA -0.182 4.347 4.527 0.003 0.000 0.301 3124 F C 2.214 178.011 175.800 -0.005 0.000 1.077 3124 F CA 0.983 58.996 58.000 0.021 0.000 1.348 3124 F CB -0.447 38.554 39.000 0.003 0.000 1.040 3124 F HN -0.067 nan 8.300 nan 0.000 0.509 3125 A N -0.599 122.205 122.820 -0.027 0.000 2.119 3125 A HA -0.031 4.291 4.320 0.003 0.000 0.216 3125 A C 0.890 178.387 177.584 -0.145 0.000 1.152 3125 A CA 0.996 52.972 52.037 -0.101 0.000 0.708 3125 A CB -0.591 18.387 19.000 -0.036 0.000 0.805 3125 A HN 0.452 nan 8.150 nan 0.000 0.460 3126 D N -3.309 117.014 120.400 -0.128 0.000 2.716 3126 D HA -0.116 4.526 4.640 0.003 0.000 0.239 3126 D C 0.946 177.191 176.300 -0.092 0.000 1.125 3126 D CA 1.852 55.789 54.000 -0.104 0.000 0.681 3126 D CB -1.482 39.234 40.800 -0.140 0.000 1.070 3126 D HN 1.360 nan 8.370 nan 0.000 0.432 3127 G N -0.848 107.886 108.800 -0.109 0.000 2.258 3127 G HA2 -0.333 3.628 3.960 0.003 0.000 0.233 3127 G HA3 -0.333 3.628 3.960 0.003 0.000 0.233 3127 G C 0.997 175.847 174.900 -0.084 0.000 1.006 3127 G CA 0.539 45.583 45.100 -0.094 0.000 0.620 3127 G HN 0.365 nan 8.290 nan 0.000 0.511 3128 M N 2.130 121.682 119.600 -0.080 0.000 2.561 3128 M HA 0.213 4.695 4.480 0.003 0.000 0.238 3128 M C 1.346 177.618 176.300 -0.046 0.000 1.131 3128 M CA 0.390 55.656 55.300 -0.057 0.000 1.046 3128 M CB -0.784 31.785 32.600 -0.051 0.000 1.532 3128 M HN 0.682 nan 8.290 nan 0.000 0.497 3129 E N 1.899 122.058 120.200 -0.069 0.000 2.409 3129 E HA 0.289 4.641 4.350 0.003 0.000 0.257 3129 E C -0.224 176.364 176.600 -0.019 0.000 1.150 3129 E CA 0.086 56.458 56.400 -0.047 0.000 0.942 3129 E CB 0.936 30.565 29.700 -0.119 0.000 0.979 3129 E HN 0.209 nan 8.360 nan 0.000 0.447 3130 S N 0.011 115.730 115.700 0.032 0.000 2.752 3130 S HA 0.481 4.953 4.470 0.003 0.000 0.284 3130 S C -0.895 173.751 174.600 0.076 0.000 1.189 3130 S CA -1.041 57.184 58.200 0.041 0.000 0.835 3130 S CB 1.818 65.023 63.200 0.009 0.000 1.192 3130 S HN 0.660 nan 8.310 nan 0.000 0.506 3131 E N -0.372 119.833 120.200 0.009 0.000 2.222 3131 E HA 0.655 5.007 4.350 0.003 0.000 0.267 3131 E C -1.124 175.419 176.600 -0.096 0.000 0.884 3131 E CA -0.462 55.878 56.400 -0.100 0.000 0.764 3131 E CB 2.244 31.880 29.700 -0.107 0.000 1.169 3131 E HN 0.693 nan 8.360 nan 0.000 0.413 3132 T N 1.838 116.311 114.554 -0.134 0.000 2.654 3132 T HA 0.333 4.685 4.350 0.003 0.000 0.289 3132 T C -1.634 173.013 174.700 -0.089 0.000 1.062 3132 T CA -0.471 61.579 62.100 -0.084 0.000 1.041 3132 T CB 1.739 70.574 68.868 -0.054 0.000 1.417 3132 T HN 0.400 nan 8.240 nan 0.000 0.510 3133 Q N 1.651 121.423 119.800 -0.047 0.000 2.274 3133 Q HA 0.458 4.799 4.340 0.003 0.000 0.268 3133 Q C -1.376 174.624 176.000 0.001 0.000 1.015 3133 Q CA -0.677 55.109 55.803 -0.029 0.000 0.775 3133 Q CB 1.508 30.230 28.738 -0.028 0.000 1.256 3133 Q HN 0.508 nan 8.270 nan 0.000 0.442 3134 I N 1.980 122.571 120.570 0.035 0.000 2.355 3134 I HA 0.296 4.468 4.170 0.003 0.000 0.288 3134 I C 0.685 176.807 176.117 0.008 0.000 0.999 3134 I CA -0.377 60.954 61.300 0.052 0.000 1.163 3134 I CB 1.003 39.107 38.000 0.174 0.000 1.316 3134 I HN 0.857 nan 8.210 nan 0.000 0.454 3135 A N 5.014 127.819 122.820 -0.024 0.000 2.596 3135 A HA -0.098 4.223 4.320 0.003 0.000 0.300 3135 A C 1.467 179.035 177.584 -0.027 0.000 1.495 3135 A CA 1.231 53.243 52.037 -0.042 0.000 0.769 3135 A CB -1.816 17.131 19.000 -0.088 0.000 1.047 3135 A HN 2.004 nan 8.150 nan 0.000 0.436 3136 G N -2.136 106.656 108.800 -0.013 0.000 2.176 3136 G HA2 -0.271 3.691 3.960 0.003 0.000 0.253 3136 G HA3 -0.271 3.691 3.960 0.003 0.000 0.253 3136 G C 0.155 175.055 174.900 0.001 0.000 0.979 3136 G CA 0.738 45.833 45.100 -0.008 0.000 0.641 3136 G HN 1.267 nan 8.290 nan 0.000 0.530 3137 R N 0.154 120.663 120.500 0.015 0.000 2.474 3137 R HA 0.536 4.878 4.340 0.003 0.000 0.295 3137 R C 0.105 176.408 176.300 0.004 0.000 0.980 3137 R CA -0.770 55.351 56.100 0.036 0.000 0.934 3137 R CB 1.339 31.701 30.300 0.104 0.000 1.101 3137 R HN 0.147 nan 8.270 nan 0.000 0.469 3138 K N 2.369 122.753 120.400 -0.026 0.000 2.310 3138 K HA 0.202 4.524 4.320 0.003 0.000 0.290 3138 K C -1.047 175.445 176.600 -0.180 0.000 1.077 3138 K CA -0.167 56.049 56.287 -0.118 0.000 0.922 3138 K CB 0.623 33.053 32.500 -0.117 0.000 1.057 3138 K HN 0.283 nan 8.250 nan 0.000 0.479 3139 V N 5.605 125.369 119.914 -0.250 0.000 2.656 3139 V HA 0.296 4.418 4.120 0.003 0.000 0.307 3139 V C -1.110 174.765 176.094 -0.364 0.000 1.051 3139 V CA -0.946 61.209 62.300 -0.242 0.000 0.893 3139 V CB 1.306 33.057 31.823 -0.119 0.000 0.999 3139 V HN 0.586 nan 8.190 nan 0.000 0.426 3140 Y N 2.627 122.874 120.300 -0.089 0.000 2.323 3140 Y HA 0.483 5.035 4.550 0.003 0.000 0.331 3140 Y C 0.599 176.426 175.900 -0.120 0.000 1.092 3140 Y CA -0.614 57.435 58.100 -0.085 0.000 1.150 3140 Y CB 1.211 39.630 38.460 -0.067 0.000 1.200 3140 Y HN 0.448 nan 8.280 nan 0.000 0.472 3141 K N 2.771 123.209 120.400 0.063 0.000 2.234 3141 K HA 0.524 4.846 4.320 0.003 0.000 0.277 3141 K C -1.259 175.382 176.600 0.068 0.000 1.038 3141 K CA -0.623 55.676 56.287 0.019 0.000 0.888 3141 K CB 1.306 33.807 32.500 0.003 0.000 1.091 3141 K HN 0.335 nan 8.250 nan 0.000 0.467 3142 V N 5.527 125.509 119.914 0.113 0.000 2.313 3142 V HA 0.210 4.332 4.120 0.003 0.000 0.278 3142 V C -2.327 173.866 176.094 0.164 0.000 1.017 3142 V CA -2.366 60.037 62.300 0.172 0.000 0.823 3142 V CB 0.957 32.973 31.823 0.321 0.000 1.010 3142 V HN 0.619 nan 8.190 nan 0.000 0.443 3143 P HA 0.305 nan 4.420 nan 0.000 0.267 3143 P C -0.297 177.058 177.300 0.091 0.000 1.209 3143 P CA 0.390 63.532 63.100 0.069 0.000 0.763 3143 P CB 0.459 32.174 31.700 0.024 0.000 0.816 3144 I N -1.221 119.406 120.570 0.095 0.000 3.466 3144 I HA 0.398 4.570 4.170 0.003 0.000 0.311 3144 I C 1.231 177.377 176.117 0.048 0.000 1.155 3144 I CA -1.331 60.028 61.300 0.098 0.000 0.959 3144 I CB 1.093 39.175 38.000 0.137 0.000 1.332 3144 I HN 0.062 nan 8.210 nan 0.000 0.483 3145 M N 0.568 120.190 119.600 0.037 0.000 2.149 3145 M HA -0.175 4.307 4.480 0.003 0.000 0.261 3145 M C 1.926 178.223 176.300 -0.004 0.000 1.064 3145 M CA 2.579 57.885 55.300 0.009 0.000 1.102 3145 M CB -0.622 31.980 32.600 0.002 0.000 1.369 3145 M HN 0.805 nan 8.290 nan 0.000 0.408 3146 E N -0.238 119.957 120.200 -0.009 0.000 2.285 3146 E HA 0.180 4.531 4.350 0.003 0.000 0.194 3146 E C 1.135 177.728 176.600 -0.012 0.000 0.997 3146 E CA 0.746 57.129 56.400 -0.028 0.000 0.845 3146 E CB 0.211 29.880 29.700 -0.052 0.000 0.782 3146 E HN 0.478 nan 8.360 nan 0.000 0.491 3147 G N 0.373 109.180 108.800 0.012 0.000 2.384 3147 G HA2 -0.063 3.899 3.960 0.003 0.000 0.150 3147 G HA3 -0.063 3.899 3.960 0.003 0.000 0.150 3147 G C -1.766 173.162 174.900 0.046 0.000 1.269 3147 G CA -0.268 44.844 45.100 0.019 0.000 1.094 3147 G HN 0.102 nan 8.290 nan 0.000 0.467 3148 D N 0.677 121.106 120.400 0.049 0.000 2.303 3148 D HA 0.538 5.180 4.640 0.003 0.000 0.236 3148 D C -1.032 175.329 176.300 0.102 0.000 1.068 3148 D CA -0.139 53.901 54.000 0.066 0.000 0.830 3148 D CB 1.783 42.599 40.800 0.026 0.000 1.109 3148 D HN 0.266 nan 8.370 nan 0.000 0.496 3149 F N 3.251 123.196 119.950 -0.007 0.000 2.445 3149 F HA 0.275 4.804 4.527 0.003 0.000 0.359 3149 F C -1.010 174.769 175.800 -0.036 0.000 1.101 3149 F CA -0.641 57.343 58.000 -0.027 0.000 1.177 3149 F CB 0.428 39.414 39.000 -0.023 0.000 1.110 3149 F HN 0.093 nan 8.300 nan 0.000 0.522 3150 L N 6.383 127.148 121.223 -0.765 0.000 2.282 3150 L HA 0.668 5.010 4.340 0.003 0.000 0.288 3150 L C -0.415 175.814 176.870 -1.069 0.000 1.033 3150 L CA -0.639 53.792 54.840 -0.681 0.000 0.807 3150 L CB 1.071 42.881 42.059 -0.416 0.000 1.209 3150 L HN 0.767 nan 8.230 nan 0.000 0.423 3151 A N 3.430 125.832 122.820 -0.696 0.000 2.385 3151 A HA 0.511 4.833 4.320 0.003 0.000 0.290 3151 A C -0.280 177.178 177.584 -0.211 0.000 1.094 3151 A CA -0.627 51.105 52.037 -0.509 0.000 0.729 3151 A CB 0.740 19.592 19.000 -0.247 0.000 1.194 3151 A HN 0.663 nan 8.150 nan 0.000 0.442 3152 E N 1.457 121.511 120.200 -0.244 0.000 2.418 3152 E HA -0.009 4.343 4.350 0.003 0.000 0.261 3152 E C 0.936 177.595 176.600 0.098 0.000 1.070 3152 E CA 0.201 56.574 56.400 -0.046 0.000 0.931 3152 E CB 0.630 30.356 29.700 0.043 0.000 0.954 3152 E HN 0.783 nan 8.360 nan 0.000 0.439 3153 E N 2.698 122.987 120.200 0.148 0.000 2.058 3153 E HA -0.190 4.162 4.350 0.003 0.000 0.194 3153 E C -0.144 176.585 176.600 0.214 0.000 0.997 3153 E CA 1.024 57.605 56.400 0.301 0.000 0.801 3153 E CB 0.217 30.072 29.700 0.259 0.000 0.746 3153 E HN 0.357 nan 8.360 nan 0.000 0.450 3154 N N -0.242 118.540 118.700 0.136 0.000 2.335 3154 N HA 0.377 5.119 4.740 0.003 0.000 0.304 3154 N C -1.081 174.484 175.510 0.092 0.000 1.135 3154 N CA -0.443 52.668 53.050 0.101 0.000 0.817 3154 N CB 1.840 40.369 38.487 0.069 0.000 1.294 3154 N HN 0.003 nan 8.380 nan 0.000 0.497 3155 I N 0.579 121.196 120.570 0.078 0.000 2.410 3155 I HA 0.327 4.498 4.170 0.003 0.000 0.286 3155 I C 0.909 177.061 176.117 0.057 0.000 1.009 3155 I CA -0.577 60.770 61.300 0.078 0.000 1.111 3155 I CB 1.685 39.733 38.000 0.081 0.000 1.262 3155 I HN 0.441 nan 8.210 nan 0.000 0.443 3156 G N 4.342 113.179 108.800 0.062 0.000 2.606 3156 G HA2 0.663 4.625 3.960 0.003 0.000 0.252 3156 G HA3 0.663 4.625 3.960 0.003 0.000 0.252 3156 G C -0.678 174.257 174.900 0.058 0.000 1.206 3156 G CA -0.030 45.096 45.100 0.045 0.000 0.861 3156 G HN 0.800 nan 8.290 nan 0.000 0.561 3157 A N 0.093 122.946 122.820 0.055 0.000 2.594 3157 A HA 0.767 5.089 4.320 0.003 0.000 0.295 3157 A C -0.538 177.155 177.584 0.182 0.000 1.071 3157 A CA -0.522 51.594 52.037 0.132 0.000 0.685 3157 A CB 1.271 20.382 19.000 0.185 0.000 1.285 3157 A HN 1.562 nan 8.150 nan 0.000 0.405 3158 I N -2.153 118.558 120.570 0.235 0.000 3.264 3158 I HA 0.880 5.052 4.170 0.003 0.000 0.315 3158 I C 0.090 176.332 176.117 0.208 0.000 1.154 3158 I CA -1.335 60.105 61.300 0.233 0.000 0.962 3158 I CB 2.181 40.260 38.000 0.132 0.000 1.265 3158 I HN 0.850 nan 8.210 nan 0.000 0.463 3159 A N 1.979 124.894 122.820 0.158 0.000 2.376 3159 A HA 0.700 5.022 4.320 0.003 0.000 0.298 3159 A C 0.305 177.943 177.584 0.090 0.000 1.271 3159 A CA 0.408 52.493 52.037 0.080 0.000 0.926 3159 A CB -0.917 18.133 19.000 0.082 0.000 1.141 3159 A HN 1.074 nan 8.150 nan 0.000 0.539 3160 G N 1.090 109.932 108.800 0.069 0.000 3.008 3160 G HA2 0.665 4.627 3.960 0.003 0.000 0.181 3160 G HA3 0.665 4.627 3.960 0.003 0.000 0.181 3160 G C -0.522 174.391 174.900 0.021 0.000 1.309 3160 G CA -0.719 44.403 45.100 0.037 0.000 1.009 3160 G HN 0.652 nan 8.290 nan 0.000 0.584 3161 I N 0.330 120.882 120.570 -0.031 0.000 2.534 3161 I HA 0.567 4.739 4.170 0.003 0.000 0.288 3161 I C -0.287 175.848 176.117 0.031 0.000 1.077 3161 I CA -0.825 60.431 61.300 -0.073 0.000 1.051 3161 I CB 2.298 40.105 38.000 -0.322 0.000 1.234 3161 I HN 0.544 nan 8.210 nan 0.000 0.425 3162 A N 3.790 126.704 122.820 0.156 0.000 2.342 3162 A HA 0.818 5.140 4.320 0.003 0.000 0.323 3162 A C 0.599 178.364 177.584 0.301 0.000 1.125 3162 A CA 0.125 52.280 52.037 0.196 0.000 0.785 3162 A CB 1.251 20.372 19.000 0.202 0.000 1.221 3162 A HN 1.241 nan 8.150 nan 0.000 0.463 3163 G N 1.330 110.267 108.800 0.228 0.000 2.154 3163 G HA2 0.114 4.076 3.960 0.003 0.000 0.186 3163 G HA3 0.114 4.076 3.960 0.003 0.000 0.186 3163 G C 0.753 175.752 174.900 0.164 0.000 1.000 3163 G CA 0.149 45.415 45.100 0.276 0.000 0.664 3163 G HN 1.868 nan 8.290 nan 0.000 0.513 3164 G N 0.231 109.058 108.800 0.045 0.000 2.414 3164 G HA2 0.552 4.514 3.960 0.003 0.000 0.236 3164 G HA3 0.552 4.514 3.960 0.003 0.000 0.236 3164 G C 0.057 174.956 174.900 -0.002 0.000 1.293 3164 G CA 0.850 45.891 45.100 -0.098 0.000 0.869 3164 G HN 1.761 nan 8.290 nan 0.000 0.556 3165 N N -0.744 117.994 118.700 0.063 0.000 3.185 3165 N HA 0.692 5.433 4.740 0.003 0.000 0.238 3165 N C -1.003 174.675 175.510 0.280 0.000 1.451 3165 N CA -1.089 52.028 53.050 0.111 0.000 0.888 3165 N CB 1.328 39.873 38.487 0.097 0.000 1.413 3165 N HN 0.723 nan 8.380 nan 0.000 0.511 3166 F N -2.568 117.464 119.950 0.137 0.000 2.654 3166 F HA 0.792 5.321 4.527 0.002 0.000 0.308 3166 F C -1.894 174.151 175.800 0.409 0.000 1.108 3166 F CA -1.264 56.854 58.000 0.197 0.000 0.957 3166 F CB 1.098 40.187 39.000 0.148 0.000 1.309 3166 F HN 0.273 nan 8.300 nan 0.000 0.446 3167 F N 2.557 122.638 119.950 0.218 0.000 2.425 3167 F HA 0.673 5.202 4.527 0.003 0.000 0.331 3167 F C -0.009 176.004 175.800 0.356 0.000 1.085 3167 F CA -2.121 55.965 58.000 0.144 0.000 1.028 3167 F CB 1.742 40.856 39.000 0.190 0.000 1.177 3167 F HN 0.376 nan 8.300 nan 0.000 0.487 3168 I N 3.680 124.481 120.570 0.384 0.000 2.411 3168 I HA 0.240 4.412 4.170 0.003 0.000 0.284 3168 I C -1.200 175.114 176.117 0.328 0.000 1.012 3168 I CA -0.549 60.996 61.300 0.408 0.000 1.119 3168 I CB 1.087 39.266 38.000 0.298 0.000 1.261 3168 I HN 0.223 nan 8.210 nan 0.000 0.448 3169 F N 4.322 124.374 119.950 0.170 0.000 2.404 3169 F HA 0.585 5.113 4.527 0.002 0.000 0.358 3169 F C 0.973 176.833 175.800 0.100 0.000 1.120 3169 F CA -0.640 57.436 58.000 0.125 0.000 1.144 3169 F CB 1.379 40.458 39.000 0.131 0.000 1.133 3169 F HN 0.373 nan 8.300 nan 0.000 0.495 3170 G N 1.837 110.755 108.800 0.196 0.000 2.473 3170 G HA2 0.331 4.293 3.960 0.003 0.000 0.321 3170 G HA3 0.331 4.293 3.960 0.003 0.000 0.321 3170 G C 0.192 175.159 174.900 0.112 0.000 1.200 3170 G CA -0.744 44.446 45.100 0.150 0.000 0.963 3170 G HN 0.524 nan 8.290 nan 0.000 0.483 3171 D N -1.021 119.435 120.400 0.092 0.000 2.219 3171 D HA -0.048 4.594 4.640 0.003 0.000 0.205 3171 D C 1.234 177.565 176.300 0.052 0.000 0.970 3171 D CA 1.173 55.214 54.000 0.068 0.000 0.851 3171 D CB -0.004 40.830 40.800 0.056 0.000 0.943 3171 D HN 0.434 nan 8.370 nan 0.000 0.488 3172 S N -2.293 113.441 115.700 0.057 0.000 2.661 3172 S HA 0.286 4.758 4.470 0.003 0.000 0.285 3172 S C 0.696 175.337 174.600 0.068 0.000 1.138 3172 S CA -0.773 57.456 58.200 0.048 0.000 0.855 3172 S CB 2.283 65.509 63.200 0.043 0.000 1.136 3172 S HN 0.004 nan 8.310 nan 0.000 0.484 3173 Q N -0.359 119.480 119.800 0.066 0.000 2.061 3173 Q HA -0.115 4.227 4.340 0.003 0.000 0.204 3173 Q C 1.366 177.471 176.000 0.174 0.000 0.984 3173 Q CA 1.594 57.471 55.803 0.123 0.000 0.846 3173 Q CB -0.236 28.560 28.738 0.096 0.000 0.902 3173 Q HN 0.743 nan 8.270 nan 0.000 0.421 3174 M N -0.469 119.189 119.600 0.096 0.000 2.349 3174 M HA -0.051 4.431 4.480 0.003 0.000 0.266 3174 M C 2.004 178.337 176.300 0.054 0.000 1.076 3174 M CA 1.115 56.452 55.300 0.062 0.000 1.126 3174 M CB -0.939 31.683 32.600 0.036 0.000 1.392 3174 M HN 0.152 nan 8.290 nan 0.000 0.440 3175 T N 1.448 116.044 114.554 0.069 0.000 2.674 3175 T HA -0.082 4.270 4.350 0.003 0.000 0.265 3175 T C 1.936 176.693 174.700 0.095 0.000 1.039 3175 T CA 1.876 64.019 62.100 0.071 0.000 1.150 3175 T CB -0.281 68.631 68.868 0.073 0.000 0.864 3175 T HN 0.473 nan 8.240 nan 0.000 0.427 3176 A N 1.039 123.950 122.820 0.151 0.000 1.933 3176 A HA -0.011 4.311 4.320 0.003 0.000 0.218 3176 A C 2.225 179.905 177.584 0.160 0.000 1.175 3176 A CA 1.255 53.429 52.037 0.230 0.000 0.628 3176 A CB -0.731 18.462 19.000 0.321 0.000 0.814 3176 A HN 0.401 nan 8.150 nan 0.000 0.444 3177 L N -0.433 120.805 121.223 0.025 0.000 2.109 3177 L HA -0.040 4.302 4.340 0.003 0.000 0.207 3177 L C 2.344 179.097 176.870 -0.195 0.000 1.086 3177 L CA 2.628 57.238 54.840 -0.384 0.000 0.760 3177 L CB -0.992 40.840 42.059 -0.379 0.000 0.910 3177 L HN 0.339 nan 8.230 nan 0.000 0.437 3178 T N -0.226 114.287 114.554 -0.067 0.000 2.821 3178 T HA -0.071 4.281 4.350 0.003 0.000 0.267 3178 T C 1.926 176.621 174.700 -0.008 0.000 1.046 3178 T CA 1.135 63.214 62.100 -0.035 0.000 1.139 3178 T CB -0.403 68.462 68.868 -0.004 0.000 0.871 3178 T HN 0.489 nan 8.240 nan 0.000 0.454 3179 A N 1.513 124.348 122.820 0.025 0.000 1.902 3179 A HA 0.125 4.447 4.320 0.003 0.000 0.217 3179 A C 2.618 180.242 177.584 0.067 0.000 1.181 3179 A CA 1.832 53.910 52.037 0.068 0.000 0.623 3179 A CB -1.040 18.030 19.000 0.117 0.000 0.818 3179 A HN 0.504 nan 8.150 nan 0.000 0.443 3180 A N -0.395 122.425 122.820 -0.000 0.000 1.930 3180 A HA -0.143 4.179 4.320 0.003 0.000 0.217 3180 A C 2.024 179.573 177.584 -0.058 0.000 1.175 3180 A CA 1.739 53.744 52.037 -0.053 0.000 0.627 3180 A CB -0.503 18.381 19.000 -0.194 0.000 0.815 3180 A HN 0.696 nan 8.150 nan 0.000 0.443 3181 E N 0.077 120.229 120.200 -0.079 0.000 2.051 3181 E HA -0.140 4.212 4.350 0.003 0.000 0.192 3181 E C 2.128 178.723 176.600 -0.008 0.000 0.991 3181 E CA 1.182 57.550 56.400 -0.055 0.000 0.799 3181 E CB -0.305 29.357 29.700 -0.063 0.000 0.748 3181 E HN 0.500 nan 8.360 nan 0.000 0.449 3182 A N 1.298 124.125 122.820 0.011 0.000 1.908 3182 A HA -0.148 4.174 4.320 0.003 0.000 0.218 3182 A C 2.442 180.063 177.584 0.061 0.000 1.181 3182 A CA 2.045 54.102 52.037 0.034 0.000 0.627 3182 A CB -0.950 18.075 19.000 0.040 0.000 0.818 3182 A HN 0.453 nan 8.150 nan 0.000 0.445 3183 A N -0.649 122.230 122.820 0.097 0.000 1.883 3183 A HA -0.050 4.272 4.320 0.003 0.000 0.217 3183 A C 2.234 179.886 177.584 0.113 0.000 1.186 3183 A CA 1.961 54.097 52.037 0.165 0.000 0.624 3183 A CB -0.977 18.209 19.000 0.310 0.000 0.822 3183 A HN 0.443 nan 8.150 nan 0.000 0.444 3184 V N 0.509 120.457 119.914 0.056 0.000 2.427 3184 V HA -0.195 3.926 4.120 0.003 0.000 0.248 3184 V C 2.050 178.164 176.094 0.032 0.000 1.051 3184 V CA 2.112 64.432 62.300 0.033 0.000 1.048 3184 V CB -0.762 31.060 31.823 -0.001 0.000 0.666 3184 V HN 0.489 nan 8.190 nan 0.000 0.456 3185 D N 0.014 120.430 120.400 0.027 0.000 2.144 3185 D HA -0.122 4.520 4.640 0.003 0.000 0.199 3185 D C 2.276 178.595 176.300 0.031 0.000 0.984 3185 D CA 1.774 55.788 54.000 0.023 0.000 0.834 3185 D CB -0.278 40.532 40.800 0.017 0.000 0.955 3185 D HN 0.406 nan 8.370 nan 0.000 0.465 3186 T N 1.028 115.607 114.554 0.042 0.000 2.737 3186 T HA -0.049 4.303 4.350 0.003 0.000 0.265 3186 T C 2.254 176.979 174.700 0.042 0.000 1.038 3186 T CA 0.554 62.679 62.100 0.042 0.000 1.144 3186 T CB -0.153 68.747 68.868 0.054 0.000 0.866 3186 T HN 0.147 nan 8.240 nan 0.000 0.434 3187 I N 1.494 122.096 120.570 0.054 0.000 2.394 3187 I HA -0.095 4.077 4.170 0.003 0.000 0.251 3187 I C 2.725 178.862 176.117 0.035 0.000 1.136 3187 I CA 0.755 62.083 61.300 0.047 0.000 1.425 3187 I CB -0.371 37.669 38.000 0.065 0.000 1.079 3187 I HN 0.170 nan 8.210 nan 0.000 0.425 3188 A N 0.122 122.964 122.820 0.035 0.000 2.216 3188 A HA -0.153 4.168 4.320 0.003 0.000 0.214 3188 A C 2.078 179.683 177.584 0.035 0.000 1.160 3188 A CA 1.224 53.282 52.037 0.035 0.000 0.725 3188 A CB -0.495 18.523 19.000 0.031 0.000 0.784 3188 A HN 0.462 nan 8.150 nan 0.000 0.472 3189 E N -0.783 119.434 120.200 0.030 0.000 2.318 3189 E HA 0.146 4.497 4.350 0.003 0.000 0.193 3189 E C -0.195 176.417 176.600 0.020 0.000 0.998 3189 E CA -0.074 56.342 56.400 0.027 0.000 0.859 3189 E CB 0.060 29.773 29.700 0.022 0.000 0.812 3189 E HN 0.554 nan 8.360 nan 0.000 0.492 3190 L N 1.597 122.828 121.223 0.014 0.000 2.325 3190 L HA 0.261 4.603 4.340 0.003 0.000 0.279 3190 L C 0.268 177.130 176.870 -0.013 0.000 1.054 3190 L CA -0.518 54.322 54.840 -0.001 0.000 0.804 3190 L CB 1.263 43.320 42.059 -0.004 0.000 1.200 3190 L HN -0.009 nan 8.230 nan 0.000 0.436 3191 E N 1.263 121.443 120.200 -0.034 0.000 2.354 3191 E HA 0.316 4.668 4.350 0.003 0.000 0.269 3191 E C 0.898 177.461 176.600 -0.062 0.000 1.036 3191 E CA 0.792 57.150 56.400 -0.070 0.000 0.876 3191 E CB 0.738 30.380 29.700 -0.096 0.000 1.009 3191 E HN 0.760 nan 8.360 nan 0.000 0.416 3192 G N 2.897 111.655 108.800 -0.071 0.000 2.175 3192 G HA2 -0.252 3.710 3.960 0.003 0.000 0.244 3192 G HA3 -0.252 3.710 3.960 0.003 0.000 0.244 3192 G C 0.088 174.967 174.900 -0.034 0.000 0.982 3192 G CA 0.388 45.456 45.100 -0.053 0.000 0.641 3192 G HN 0.816 nan 8.290 nan 0.000 0.527 3193 T N -0.943 113.596 114.554 -0.024 0.000 2.900 3193 T HA 0.777 5.128 4.350 0.003 0.000 0.295 3193 T C -0.123 174.581 174.700 0.005 0.000 1.044 3193 T CA -0.306 61.785 62.100 -0.016 0.000 0.995 3193 T CB 2.738 71.592 68.868 -0.023 0.000 1.072 3193 T HN 1.348 nan 8.240 nan 0.000 0.473 3194 I N -1.041 119.536 120.570 0.011 0.000 3.002 3194 I HA 0.849 5.021 4.170 0.003 0.000 0.310 3194 I C -0.615 175.521 176.117 0.033 0.000 1.087 3194 I CA -1.252 60.063 61.300 0.026 0.000 1.017 3194 I CB 2.728 40.745 38.000 0.028 0.000 1.226 3194 I HN 0.785 nan 8.210 nan 0.000 0.443 3195 T N -0.278 114.302 114.554 0.044 0.000 3.064 3195 T HA 0.461 4.813 4.350 0.003 0.000 0.367 3195 T C -2.049 172.706 174.700 0.092 0.000 1.202 3195 T CA -1.468 60.671 62.100 0.064 0.000 1.133 3195 T CB 1.026 69.920 68.868 0.044 0.000 1.074 3195 T HN 0.576 nan 8.240 nan 0.000 0.519 3196 P HA 0.115 nan 4.420 nan 0.000 0.231 3196 P C 0.300 177.609 177.300 0.015 0.000 1.168 3196 P CA -0.138 62.990 63.100 0.048 0.000 0.779 3196 P CB 0.077 31.782 31.700 0.007 0.000 0.844 3197 F N 1.721 121.665 119.950 -0.010 0.000 2.435 3197 F HA 0.243 4.772 4.527 0.003 0.000 0.316 3197 F C -1.501 174.294 175.800 -0.008 0.000 1.220 3197 F CA -2.078 55.918 58.000 -0.007 0.000 1.241 3197 F CB -0.885 38.106 39.000 -0.015 0.000 1.234 3197 F HN -0.265 nan 8.300 nan 0.000 0.569 3198 P HA 0.139 nan 4.420 nan 0.000 0.265 3198 P C 0.218 177.554 177.300 0.061 0.000 1.222 3198 P CA 0.834 63.979 63.100 0.076 0.000 0.767 3198 P CB 0.146 31.890 31.700 0.073 0.000 0.801 3199 G N 3.543 112.362 108.800 0.031 0.000 2.203 3199 G HA2 -0.159 3.803 3.960 0.003 0.000 0.263 3199 G HA3 -0.159 3.803 3.960 0.003 0.000 0.263 3199 G C 0.938 175.845 174.900 0.012 0.000 1.012 3199 G CA 0.546 45.652 45.100 0.009 0.000 0.749 3199 G HN 0.997 nan 8.290 nan 0.000 0.512 3200 G N -1.699 107.130 108.800 0.049 0.000 2.176 3200 G HA2 -0.239 3.723 3.960 0.003 0.000 0.253 3200 G HA3 -0.239 3.723 3.960 0.003 0.000 0.253 3200 G C 0.285 175.207 174.900 0.037 0.000 0.979 3200 G CA 0.591 45.721 45.100 0.051 0.000 0.641 3200 G HN 1.404 nan 8.290 nan 0.000 0.530 3201 I N 0.813 121.409 120.570 0.043 0.000 2.509 3201 I HA 0.493 4.665 4.170 0.003 0.000 0.293 3201 I C 0.080 176.197 176.117 -0.000 0.000 1.020 3201 I CA -1.298 59.978 61.300 -0.040 0.000 1.088 3201 I CB 2.339 40.266 38.000 -0.121 0.000 1.267 3201 I HN -0.128 nan 8.210 nan 0.000 0.430 3202 V N 5.546 125.350 119.914 -0.183 0.000 2.364 3202 V HA 0.301 4.423 4.120 0.003 0.000 0.272 3202 V C 0.911 176.952 176.094 -0.089 0.000 1.036 3202 V CA -0.104 61.997 62.300 -0.332 0.000 0.880 3202 V CB 1.051 32.410 31.823 -0.773 0.000 0.991 3202 V HN 0.978 nan 8.190 nan 0.000 0.460 3203 A N 3.561 126.399 122.820 0.030 0.000 2.169 3203 A HA 0.081 4.403 4.320 0.003 0.000 0.210 3203 A C 2.054 179.562 177.584 -0.127 0.000 1.168 3203 A CA 1.003 53.065 52.037 0.043 0.000 0.813 3203 A CB 0.073 19.180 19.000 0.178 0.000 0.861 3203 A HN 0.823 nan 8.150 nan 0.000 0.481 3204 S N -1.086 114.555 115.700 -0.099 0.000 2.433 3204 S HA 0.473 4.944 4.470 0.003 0.000 0.216 3204 S C 1.277 175.786 174.600 -0.152 0.000 1.031 3204 S CA 0.819 58.969 58.200 -0.083 0.000 0.931 3204 S CB -1.046 62.164 63.200 0.017 0.000 0.875 3204 S HN 1.998 nan 8.310 nan 0.000 0.553 3205 G N 0.724 109.412 108.800 -0.186 0.000 2.787 3205 G HA2 0.209 4.171 3.960 0.003 0.000 0.685 3205 G HA3 0.209 4.171 3.960 0.003 0.000 0.685 3205 G C -0.376 174.493 174.900 -0.052 0.000 1.437 3205 G CA -0.217 44.761 45.100 -0.203 0.000 0.872 3205 G HN 1.873 nan 8.290 nan 0.000 0.566 3206 S N -0.902 114.800 115.700 0.004 0.000 2.547 3206 S HA 0.808 5.280 4.470 0.003 0.000 0.270 3206 S C -0.704 173.970 174.600 0.123 0.000 1.150 3206 S CA 0.017 58.266 58.200 0.081 0.000 0.850 3206 S CB 2.106 65.379 63.200 0.122 0.000 1.118 3206 S HN 1.723 nan 8.310 nan 0.000 0.461 3207 K N 0.561 121.042 120.400 0.136 0.000 2.208 3207 K HA 0.724 5.046 4.320 0.003 0.000 0.247 3207 K C -0.704 176.024 176.600 0.213 0.000 0.953 3207 K CA -0.680 55.713 56.287 0.177 0.000 0.837 3207 K CB 1.531 34.108 32.500 0.129 0.000 1.131 3207 K HN 0.458 nan 8.250 nan 0.000 0.431 3208 S N 1.200 117.079 115.700 0.298 0.000 2.516 3208 S HA 0.436 4.908 4.470 0.003 0.000 0.282 3208 S C 0.509 175.177 174.600 0.112 0.000 1.286 3208 S CA 0.331 58.645 58.200 0.190 0.000 1.066 3208 S CB 0.137 63.453 63.200 0.193 0.000 0.884 3208 S HN 1.043 nan 8.310 nan 0.000 0.491 3209 G N 2.096 110.934 108.800 0.064 0.000 2.615 3209 G HA2 0.316 4.278 3.960 0.003 0.000 0.218 3209 G HA3 0.316 4.278 3.960 0.003 0.000 0.218 3209 G C -0.523 174.388 174.900 0.019 0.000 1.339 3209 G CA -0.324 44.797 45.100 0.035 0.000 0.884 3209 G HN 1.588 nan 8.290 nan 0.000 0.559 3210 A N -1.298 121.523 122.820 0.001 0.000 2.594 3210 A HA 0.783 5.105 4.320 0.003 0.000 0.295 3210 A C 0.533 178.096 177.584 -0.036 0.000 1.071 3210 A CA 0.437 52.458 52.037 -0.027 0.000 0.685 3210 A CB 1.302 20.267 19.000 -0.058 0.000 1.285 3210 A HN 0.814 nan 8.150 nan 0.000 0.405 3211 N N 0.194 118.855 118.700 -0.064 0.000 2.368 3211 N HA -0.010 4.732 4.740 0.003 0.000 0.176 3211 N C 1.179 176.620 175.510 -0.116 0.000 1.021 3211 N CA 1.403 54.410 53.050 -0.072 0.000 0.888 3211 N CB 0.375 38.819 38.487 -0.071 0.000 0.995 3211 N HN 0.743 nan 8.380 nan 0.000 0.437 3212 K N -0.634 119.636 120.400 -0.216 0.000 2.418 3212 K HA 0.109 4.431 4.320 0.003 0.000 0.208 3212 K C -0.457 175.987 176.600 -0.259 0.000 1.261 3212 K CA -0.036 56.051 56.287 -0.333 0.000 0.874 3212 K CB 0.297 32.410 32.500 -0.644 0.000 1.451 3212 K HN -0.130 nan 8.250 nan 0.000 0.466 3213 Y N 2.696 122.972 120.300 -0.040 0.000 2.632 3213 Y HA 0.199 4.751 4.550 0.003 0.000 0.336 3213 Y C 0.489 176.236 175.900 -0.254 0.000 1.237 3213 Y CA -0.291 57.729 58.100 -0.133 0.000 1.595 3213 Y CB 0.730 38.959 38.460 -0.385 0.000 1.508 3213 Y HN 0.028 nan 8.280 nan 0.000 0.480 3214 K N 1.102 121.564 120.400 0.104 0.000 2.439 3214 K HA -0.060 4.262 4.320 0.003 0.000 0.197 3214 K C 1.187 177.853 176.600 0.109 0.000 1.041 3214 K CA 0.474 56.803 56.287 0.069 0.000 0.970 3214 K CB -0.343 32.215 32.500 0.097 0.000 0.773 3214 K HN 0.666 nan 8.250 nan 0.000 0.479 3215 F N -0.442 119.564 119.950 0.094 0.000 2.722 3215 F HA 0.134 4.663 4.527 0.003 0.000 0.298 3215 F C -0.021 175.817 175.800 0.063 0.000 1.175 3215 F CA -0.087 57.953 58.000 0.066 0.000 1.462 3215 F CB -0.548 38.485 39.000 0.055 0.000 1.111 3215 F HN -0.235 nan 8.300 nan 0.000 0.592 3216 L N 1.434 122.488 121.223 -0.282 0.000 2.317 3216 L HA 0.318 4.660 4.340 0.003 0.000 0.281 3216 L C 1.492 178.319 176.870 -0.071 0.000 1.024 3216 L CA -0.661 54.044 54.840 -0.224 0.000 0.810 3216 L CB 1.850 43.697 42.059 -0.353 0.000 1.240 3216 L HN -0.034 nan 8.230 nan 0.000 0.427 3217 K N 2.110 122.495 120.400 -0.024 0.000 2.103 3217 K HA 0.111 4.433 4.320 0.003 0.000 0.204 3217 K C 0.273 176.877 176.600 0.007 0.000 1.052 3217 K CA 0.873 57.159 56.287 -0.002 0.000 0.945 3217 K CB 0.320 32.824 32.500 0.006 0.000 0.722 3217 K HN 0.722 nan 8.250 nan 0.000 0.443 3218 A N 0.253 123.078 122.820 0.009 0.000 2.574 3218 A HA 0.480 4.802 4.320 0.003 0.000 0.297 3218 A C -0.765 176.836 177.584 0.029 0.000 1.062 3218 A CA -0.730 51.332 52.037 0.041 0.000 0.686 3218 A CB 1.586 20.628 19.000 0.069 0.000 1.285 3218 A HN 0.208 nan 8.150 nan 0.000 0.403 3219 T N -1.206 113.375 114.554 0.045 0.000 2.865 3219 T HA 0.807 5.159 4.350 0.003 0.000 0.294 3219 T C 0.203 174.936 174.700 0.054 0.000 1.119 3219 T CA -0.119 62.005 62.100 0.040 0.000 1.007 3219 T CB 1.246 70.130 68.868 0.027 0.000 1.225 3219 T HN 2.164 nan 8.240 nan 0.000 0.515 3220 A N 1.245 124.093 122.820 0.047 0.000 2.546 3220 A HA 0.241 4.563 4.320 0.003 0.000 0.243 3220 A C 0.468 178.085 177.584 0.056 0.000 1.063 3220 A CA -0.191 51.871 52.037 0.041 0.000 0.757 3220 A CB -0.972 18.045 19.000 0.028 0.000 0.991 3220 A HN 0.900 nan 8.150 nan 0.000 0.503 3221 N N 1.807 120.554 118.700 0.078 0.000 2.402 3221 N HA 0.041 4.783 4.740 0.003 0.000 0.259 3221 N C 1.399 176.985 175.510 0.127 0.000 1.167 3221 N CA -0.059 53.072 53.050 0.135 0.000 0.949 3221 N CB 0.500 39.125 38.487 0.231 0.000 1.212 3221 N HN 0.729 nan 8.380 nan 0.000 0.493 3222 E N 4.535 124.776 120.200 0.068 0.000 2.338 3222 E HA -0.209 4.143 4.350 0.003 0.000 0.197 3222 E C 0.643 177.239 176.600 -0.007 0.000 1.007 3222 E CA 0.994 57.409 56.400 0.025 0.000 0.849 3222 E CB -0.021 29.681 29.700 0.004 0.000 0.774 3222 E HN 0.648 nan 8.360 nan 0.000 0.506 3223 R N -0.446 120.048 120.500 -0.009 0.000 2.235 3223 R HA 0.060 4.402 4.340 0.003 0.000 0.213 3223 R C 0.777 176.840 176.300 -0.395 0.000 1.059 3223 R CA 0.728 56.719 56.100 -0.180 0.000 0.997 3223 R CB -0.158 30.014 30.300 -0.213 0.000 0.884 3223 R HN 0.181 nan 8.270 nan 0.000 0.462 3224 F N -0.696 119.249 119.950 -0.008 0.000 2.698 3224 F HA 0.208 4.737 4.527 0.003 0.000 0.304 3224 F C 0.168 175.887 175.800 -0.136 0.000 1.108 3224 F CA -0.642 57.324 58.000 -0.056 0.000 1.263 3224 F CB 0.693 39.671 39.000 -0.038 0.000 1.013 3224 F HN -0.156 nan 8.300 nan 0.000 0.532 3225 C N 2.571 121.870 119.300 -0.001 0.000 2.225 3225 C HA 0.236 4.698 4.460 0.003 0.000 0.328 3225 C C -0.966 173.987 174.990 -0.062 0.000 1.187 3225 C CA -1.238 57.753 59.018 -0.045 0.000 1.665 3225 C CB 0.399 28.122 27.740 -0.028 0.000 2.253 3225 C HN 0.204 nan 8.230 nan 0.000 0.497 3226 P HA -0.107 nan 4.420 nan 0.000 0.218 3226 P C 1.608 178.880 177.300 -0.046 0.000 1.149 3226 P CA 1.311 64.372 63.100 -0.065 0.000 0.817 3226 P CB 0.009 31.660 31.700 -0.082 0.000 0.785 3227 S N 0.384 116.055 115.700 -0.048 0.000 2.400 3227 S HA -0.160 4.312 4.470 0.003 0.000 0.232 3227 S C 1.583 176.169 174.600 -0.024 0.000 1.025 3227 S CA 1.556 59.736 58.200 -0.033 0.000 0.993 3227 S CB -1.284 61.896 63.200 -0.033 0.000 0.808 3227 S HN 0.381 nan 8.310 nan 0.000 0.478 3228 I N -1.181 119.373 120.570 -0.027 0.000 3.658 3228 I HA 0.378 4.549 4.170 0.003 0.000 0.328 3228 I C 1.247 177.348 176.117 -0.027 0.000 1.567 3228 I CA -0.692 60.595 61.300 -0.022 0.000 1.078 3228 I CB 0.214 38.203 38.000 -0.017 0.000 1.267 3228 I HN 0.076 nan 8.210 nan 0.000 0.495 3229 K N 0.156 120.537 120.400 -0.031 0.000 2.209 3229 K HA -0.102 4.220 4.320 0.003 0.000 0.204 3229 K C 0.561 177.144 176.600 -0.029 0.000 1.048 3229 K CA 1.577 57.843 56.287 -0.036 0.000 0.940 3229 K CB -0.223 32.257 32.500 -0.033 0.000 0.729 3229 K HN 0.296 nan 8.250 nan 0.000 0.451 3230 D N 1.334 121.722 120.400 -0.021 0.000 2.347 3230 D HA -0.017 4.625 4.640 0.003 0.000 0.213 3230 D C 1.026 177.317 176.300 -0.016 0.000 0.985 3230 D CA 0.779 54.769 54.000 -0.017 0.000 0.879 3230 D CB 0.283 41.076 40.800 -0.012 0.000 0.919 3230 D HN 0.388 nan 8.370 nan 0.000 0.526 3231 K N -0.124 120.265 120.400 -0.018 0.000 2.367 3231 K HA 0.150 4.472 4.320 0.003 0.000 0.194 3231 K C 0.014 176.601 176.600 -0.021 0.000 1.027 3231 K CA 0.006 56.283 56.287 -0.017 0.000 1.075 3231 K CB 1.226 33.718 32.500 -0.014 0.000 0.845 3231 K HN -0.034 nan 8.250 nan 0.000 0.529 3232 I N 2.042 122.596 120.570 -0.027 0.000 2.405 3232 I HA -0.005 4.167 4.170 0.003 0.000 0.280 3232 I C 1.005 177.100 176.117 -0.036 0.000 1.027 3232 I CA -0.507 60.773 61.300 -0.033 0.000 1.161 3232 I CB 1.441 39.416 38.000 -0.042 0.000 1.300 3232 I HN 0.104 nan 8.210 nan 0.000 0.463 3233 E N 3.586 123.769 120.200 -0.030 0.000 2.331 3233 E HA -0.234 4.118 4.350 0.003 0.000 0.199 3233 E C 0.800 177.378 176.600 -0.036 0.000 1.008 3233 E CA 1.309 57.693 56.400 -0.028 0.000 0.843 3233 E CB -0.163 29.524 29.700 -0.021 0.000 0.761 3233 E HN 0.693 nan 8.360 nan 0.000 0.507 3234 N N 0.540 119.214 118.700 -0.044 0.000 2.270 3234 N HA -0.016 4.726 4.740 0.003 0.000 0.198 3234 N C -0.249 175.206 175.510 -0.092 0.000 1.117 3234 N CA -0.138 52.879 53.050 -0.054 0.000 0.845 3234 N CB 0.511 38.972 38.487 -0.043 0.000 0.980 3234 N HN 0.029 nan 8.380 nan 0.000 0.486 3235 T N 0.489 114.986 114.554 -0.096 0.000 2.928 3235 T HA -0.012 4.339 4.350 0.003 0.000 0.305 3235 T C 0.934 175.526 174.700 -0.180 0.000 1.035 3235 T CA 0.368 62.382 62.100 -0.143 0.000 1.145 3235 T CB 0.672 69.481 68.868 -0.097 0.000 0.963 3235 T HN 0.132 nan 8.240 nan 0.000 0.545 3236 E N 3.172 123.172 120.200 -0.334 0.000 2.479 3236 E HA 0.081 4.433 4.350 0.003 0.000 0.193 3236 E C 0.067 176.646 176.600 -0.035 0.000 1.049 3236 E CA 0.014 56.234 56.400 -0.299 0.000 0.870 3236 E CB 0.305 29.546 29.700 -0.766 0.000 0.944 3236 E HN 0.523 nan 8.360 nan 0.000 0.492 3237 I N 3.279 123.825 120.570 -0.039 0.000 2.301 3237 I HA 0.226 4.398 4.170 0.003 0.000 0.292 3237 I C -2.160 174.001 176.117 0.073 0.000 1.046 3237 I CA -2.894 58.461 61.300 0.091 0.000 1.282 3237 I CB 0.104 38.105 38.000 0.001 0.000 1.409 3237 I HN -0.273 nan 8.210 nan 0.000 0.484 3238 P HA 0.124 nan 4.420 nan 0.000 0.271 3238 P C 0.688 178.019 177.300 0.051 0.000 1.244 3238 P CA -0.200 62.939 63.100 0.064 0.000 0.793 3238 P CB 0.834 32.576 31.700 0.069 0.000 0.984 3239 A N 1.465 124.303 122.820 0.030 0.000 2.015 3239 A HA -0.149 4.173 4.320 0.003 0.000 0.219 3239 A C 1.426 179.028 177.584 0.030 0.000 1.163 3239 A CA 1.775 53.826 52.037 0.022 0.000 0.646 3239 A CB -1.078 17.929 19.000 0.013 0.000 0.806 3239 A HN 0.669 nan 8.150 nan 0.000 0.448 3240 D N -0.913 119.511 120.400 0.040 0.000 2.339 3240 D HA 0.116 4.757 4.640 0.003 0.000 0.217 3240 D C 0.046 176.385 176.300 0.064 0.000 1.050 3240 D CA 0.063 54.089 54.000 0.044 0.000 0.856 3240 D CB -0.240 40.583 40.800 0.038 0.000 0.922 3240 D HN 0.127 nan 8.370 nan 0.000 0.518 3241 V N 1.102 121.066 119.914 0.084 0.000 2.435 3241 V HA 0.258 4.380 4.120 0.003 0.000 0.290 3241 V C 0.337 176.462 176.094 0.052 0.000 1.030 3241 V CA -0.613 61.751 62.300 0.108 0.000 0.881 3241 V CB 1.486 33.441 31.823 0.221 0.000 0.983 3241 V HN -0.055 nan 8.190 nan 0.000 0.445 3242 N N 1.856 120.573 118.700 0.028 0.000 2.210 3242 N HA 0.535 5.277 4.740 0.003 0.000 0.203 3242 N C -0.108 175.369 175.510 -0.054 0.000 1.175 3242 N CA 0.466 53.512 53.050 -0.007 0.000 0.894 3242 N CB 1.015 39.505 38.487 0.005 0.000 1.041 3242 N HN 0.805 nan 8.380 nan 0.000 0.506 3243 A N 0.094 122.867 122.820 -0.078 0.000 2.574 3243 A HA 0.675 4.996 4.320 0.003 0.000 0.297 3243 A C -1.550 175.868 177.584 -0.276 0.000 1.062 3243 A CA -0.455 51.468 52.037 -0.190 0.000 0.686 3243 A CB 1.272 20.188 19.000 -0.140 0.000 1.285 3243 A HN -0.112 nan 8.150 nan 0.000 0.403 3244 V N 1.655 121.281 119.914 -0.480 0.000 2.656 3244 V HA 0.609 4.731 4.120 0.003 0.000 0.307 3244 V C -1.403 174.263 176.094 -0.713 0.000 1.051 3244 V CA -0.454 61.511 62.300 -0.559 0.000 0.893 3244 V CB 1.553 32.965 31.823 -0.685 0.000 0.999 3244 V HN 0.803 nan 8.190 nan 0.000 0.426 3245 Y N 1.713 121.834 120.300 -0.298 0.000 2.462 3245 Y HA 0.561 5.112 4.550 0.002 0.000 0.346 3245 Y C 0.117 175.764 175.900 -0.421 0.000 0.976 3245 Y CA -0.755 57.155 58.100 -0.318 0.000 1.044 3245 Y CB 2.035 40.379 38.460 -0.194 0.000 1.230 3245 Y HN 0.667 nan 8.280 nan 0.000 0.455 3246 E N 3.241 123.228 120.200 -0.355 0.000 2.183 3246 E HA 0.494 4.846 4.350 0.003 0.000 0.271 3246 E C -1.417 174.951 176.600 -0.387 0.000 0.919 3246 E CA -0.704 55.426 56.400 -0.451 0.000 0.781 3246 E CB 0.963 30.277 29.700 -0.643 0.000 1.140 3246 E HN 0.458 nan 8.360 nan 0.000 0.402 3247 I N 4.643 124.906 120.570 -0.511 0.000 2.312 3247 I HA 0.229 4.401 4.170 0.003 0.000 0.290 3247 I C -0.177 175.762 176.117 -0.296 0.000 1.008 3247 I CA -0.699 60.326 61.300 -0.459 0.000 1.226 3247 I CB 1.006 38.576 38.000 -0.717 0.000 1.371 3247 I HN 0.330 nan 8.210 nan 0.000 0.468 3248 V N 8.031 127.838 119.914 -0.178 0.000 2.439 3248 V HA 0.453 4.575 4.120 0.003 0.000 0.282 3248 V C 0.237 176.347 176.094 0.026 0.000 1.039 3248 V CA -0.437 61.838 62.300 -0.042 0.000 0.913 3248 V CB 2.047 33.878 31.823 0.014 0.000 0.983 3248 V HN 0.446 nan 8.190 nan 0.000 0.460 3249 I N 5.004 125.587 120.570 0.023 0.000 2.447 3249 I HA 0.450 4.622 4.170 0.003 0.000 0.287 3249 I C -0.486 175.629 176.117 -0.002 0.000 1.023 3249 I CA -0.532 60.770 61.300 0.005 0.000 1.083 3249 I CB 1.822 39.804 38.000 -0.029 0.000 1.245 3249 I HN 0.518 nan 8.210 nan 0.000 0.434 3250 N N 3.777 122.486 118.700 0.014 0.000 2.472 3250 N HA 0.842 5.584 4.740 0.003 0.000 0.289 3250 N C -0.167 175.330 175.510 -0.023 0.000 1.156 3250 N CA -0.489 52.564 53.050 0.005 0.000 0.940 3250 N CB 2.148 40.649 38.487 0.023 0.000 1.200 3250 N HN 0.820 nan 8.380 nan 0.000 0.511 3251 G N -0.934 107.846 108.800 -0.033 0.000 2.576 3251 G HA2 0.327 4.289 3.960 0.003 0.000 0.290 3251 G HA3 0.327 4.289 3.960 0.003 0.000 0.290 3251 G C 0.179 175.061 174.900 -0.031 0.000 1.442 3251 G CA -0.656 44.420 45.100 -0.040 0.000 0.792 3251 G HN 0.384 nan 8.290 nan 0.000 0.491 3252 L N -0.493 120.717 121.223 -0.022 0.000 2.179 3252 L HA 0.215 4.557 4.340 0.003 0.000 0.208 3252 L C 0.899 177.766 176.870 -0.004 0.000 1.096 3252 L CA 1.473 56.310 54.840 -0.005 0.000 0.779 3252 L CB -0.392 41.664 42.059 -0.005 0.000 0.922 3252 L HN 0.765 nan 8.230 nan 0.000 0.443 3253 D N -3.691 116.700 120.400 -0.014 0.000 2.664 3253 D HA 0.135 4.777 4.640 0.003 0.000 0.292 3253 D C 0.261 176.568 176.300 0.011 0.000 1.214 3253 D CA -0.761 53.239 54.000 0.001 0.000 0.932 3253 D CB 0.748 41.562 40.800 0.023 0.000 1.420 3253 D HN -0.191 nan 8.370 nan 0.000 0.471 3254 E N -0.555 119.689 120.200 0.072 0.000 2.077 3254 E HA -0.184 4.168 4.350 0.003 0.000 0.193 3254 E C 1.156 177.847 176.600 0.152 0.000 0.989 3254 E CA 1.378 57.907 56.400 0.214 0.000 0.800 3254 E CB 0.016 29.857 29.700 0.235 0.000 0.746 3254 E HN 0.460 nan 8.360 nan 0.000 0.452 3255 E N 0.201 120.448 120.200 0.078 0.000 2.085 3255 E HA -0.188 4.164 4.350 0.003 0.000 0.194 3255 E C 2.156 178.754 176.600 -0.004 0.000 0.994 3255 E CA 1.591 58.014 56.400 0.038 0.000 0.801 3255 E CB -0.230 29.483 29.700 0.021 0.000 0.743 3255 E HN 0.228 nan 8.360 nan 0.000 0.453 3256 S N 0.194 115.883 115.700 -0.018 0.000 2.406 3256 S HA -0.048 4.424 4.470 0.003 0.000 0.228 3256 S C 2.064 176.618 174.600 -0.077 0.000 1.020 3256 S CA 0.563 58.738 58.200 -0.042 0.000 0.965 3256 S CB -0.346 62.831 63.200 -0.039 0.000 0.798 3256 S HN 0.170 nan 8.310 nan 0.000 0.488 3257 I N 1.557 122.055 120.570 -0.120 0.000 2.252 3257 I HA -0.136 4.035 4.170 0.003 0.000 0.245 3257 I C 2.694 178.650 176.117 -0.268 0.000 1.102 3257 I CA 1.221 62.369 61.300 -0.253 0.000 1.385 3257 I CB -0.312 37.395 38.000 -0.488 0.000 1.064 3257 I HN 0.302 nan 8.210 nan 0.000 0.414 3258 K N 1.022 121.320 120.400 -0.171 0.000 2.063 3258 K HA -0.166 4.156 4.320 0.003 0.000 0.208 3258 K C 2.258 178.788 176.600 -0.116 0.000 1.048 3258 K CA 1.623 57.850 56.287 -0.100 0.000 0.928 3258 K CB -0.254 32.256 32.500 0.016 0.000 0.713 3258 K HN 0.296 nan 8.250 nan 0.000 0.442 3259 A N 1.273 124.040 122.820 -0.088 0.000 1.933 3259 A HA -0.124 4.198 4.320 0.003 0.000 0.218 3259 A C 2.319 179.862 177.584 -0.068 0.000 1.175 3259 A CA 1.880 53.870 52.037 -0.079 0.000 0.628 3259 A CB -0.627 18.342 19.000 -0.053 0.000 0.814 3259 A HN 0.354 nan 8.150 nan 0.000 0.444 3260 A N -0.725 122.060 122.820 -0.058 0.000 1.897 3260 A HA -0.039 4.283 4.320 0.003 0.000 0.215 3260 A C 2.244 179.839 177.584 0.018 0.000 1.181 3260 A CA 1.628 53.658 52.037 -0.012 0.000 0.620 3260 A CB -0.508 18.486 19.000 -0.009 0.000 0.821 3260 A HN 0.501 nan 8.150 nan 0.000 0.443 3261 M N -0.742 118.842 119.600 -0.027 0.000 2.108 3261 M HA -0.183 4.299 4.480 0.003 0.000 0.261 3261 M C 2.318 178.499 176.300 -0.197 0.000 1.066 3261 M CA 1.998 57.277 55.300 -0.034 0.000 1.107 3261 M CB -0.262 32.299 32.600 -0.065 0.000 1.356 3261 M HN 0.439 nan 8.290 nan 0.000 0.406 3262 K N 0.280 120.561 120.400 -0.198 0.000 2.001 3262 K HA -0.116 4.206 4.320 0.003 0.000 0.208 3262 K C 1.978 178.518 176.600 -0.100 0.000 1.048 3262 K CA 1.485 57.622 56.287 -0.251 0.000 0.932 3262 K CB -0.112 32.192 32.500 -0.328 0.000 0.715 3262 K HN 0.278 nan 8.250 nan 0.000 0.437 3263 A N 0.735 123.518 122.820 -0.062 0.000 1.933 3263 A HA -0.079 4.243 4.320 0.003 0.000 0.218 3263 A C 2.314 179.903 177.584 0.009 0.000 1.175 3263 A CA 1.933 53.965 52.037 -0.009 0.000 0.628 3263 A CB -1.099 17.903 19.000 0.003 0.000 0.814 3263 A HN 0.556 nan 8.150 nan 0.000 0.444 3264 G N 0.076 108.886 108.800 0.016 0.000 2.421 3264 G HA2 -0.189 3.772 3.960 0.003 0.000 0.216 3264 G HA3 -0.189 3.772 3.960 0.003 0.000 0.216 3264 G C 1.518 176.374 174.900 -0.074 0.000 1.171 3264 G CA 1.151 46.334 45.100 0.137 0.000 0.775 3264 G HN 0.477 nan 8.290 nan 0.000 0.543 3265 I N 0.408 120.665 120.570 -0.521 0.000 2.226 3265 I HA -0.131 4.041 4.170 0.003 0.000 0.245 3265 I C 2.707 178.772 176.117 -0.087 0.000 1.100 3265 I CA 1.067 62.099 61.300 -0.446 0.000 1.374 3265 I CB -0.068 37.717 38.000 -0.358 0.000 1.057 3265 I HN 0.069 nan 8.210 nan 0.000 0.413 3266 K N 0.792 121.190 120.400 -0.003 0.000 2.211 3266 K HA -0.073 4.249 4.320 0.003 0.000 0.203 3266 K C 2.164 178.779 176.600 0.025 0.000 1.050 3266 K CA 1.355 57.660 56.287 0.031 0.000 0.945 3266 K CB -0.145 32.399 32.500 0.074 0.000 0.732 3266 K HN 0.328 nan 8.250 nan 0.000 0.451 3267 A N 1.584 124.427 122.820 0.038 0.000 1.898 3267 A HA 0.040 4.362 4.320 0.003 0.000 0.214 3267 A C 2.416 180.042 177.584 0.069 0.000 1.183 3267 A CA 1.357 53.426 52.037 0.054 0.000 0.622 3267 A CB -0.458 18.583 19.000 0.068 0.000 0.824 3267 A HN 0.260 nan 8.150 nan 0.000 0.444 3268 A N 0.189 123.072 122.820 0.104 0.000 1.908 3268 A HA -0.083 4.238 4.320 0.003 0.000 0.218 3268 A C 2.107 179.748 177.584 0.095 0.000 1.181 3268 A CA 2.164 54.287 52.037 0.143 0.000 0.627 3268 A CB -1.257 17.902 19.000 0.265 0.000 0.818 3268 A HN 1.183 nan 8.150 nan 0.000 0.445 3269 V N -1.705 118.242 119.914 0.054 0.000 3.510 3269 V HA -0.013 4.109 4.120 0.003 0.000 0.270 3269 V C 1.812 177.918 176.094 0.020 0.000 1.201 3269 V CA 1.775 64.093 62.300 0.029 0.000 1.166 3269 V CB -1.648 30.164 31.823 -0.018 0.000 0.825 3269 V HN 0.663 nan 8.190 nan 0.000 0.484 3270 T N -2.150 112.420 114.554 0.027 0.000 3.088 3270 T HA 0.188 4.540 4.350 0.003 0.000 0.259 3270 T C 0.642 175.357 174.700 0.026 0.000 1.122 3270 T CA 0.298 62.411 62.100 0.021 0.000 1.095 3270 T CB -0.243 68.638 68.868 0.021 0.000 0.930 3270 T HN 0.318 nan 8.240 nan 0.000 0.508 3271 V N 5.067 125.003 119.914 0.038 0.000 2.432 3271 V HA 0.322 4.444 4.120 0.003 0.000 0.271 3271 V C -2.008 174.110 176.094 0.039 0.000 1.046 3271 V CA -2.287 60.036 62.300 0.039 0.000 0.945 3271 V CB 0.799 32.651 31.823 0.049 0.000 0.992 3271 V HN 0.346 nan 8.190 nan 0.000 0.471 3272 P HA 0.145 nan 4.420 nan 0.000 0.265 3272 P C 0.881 178.204 177.300 0.038 0.000 1.193 3272 P CA 1.128 64.246 63.100 0.029 0.000 0.765 3272 P CB 0.893 32.606 31.700 0.022 0.000 0.823 3273 G N 1.433 110.257 108.800 0.040 0.000 2.194 3273 G HA2 -0.215 3.747 3.960 0.003 0.000 0.236 3273 G HA3 -0.215 3.747 3.960 0.003 0.000 0.236 3273 G C 0.025 174.967 174.900 0.070 0.000 0.987 3273 G CA -0.122 45.008 45.100 0.050 0.000 0.635 3273 G HN 0.552 nan 8.290 nan 0.000 0.520 3274 V N 1.911 121.871 119.914 0.077 0.000 2.529 3274 V HA 0.278 4.400 4.120 0.003 0.000 0.292 3274 V C 1.439 177.590 176.094 0.095 0.000 1.028 3274 V CA 0.687 63.051 62.300 0.107 0.000 1.074 3274 V CB 1.456 33.344 31.823 0.108 0.000 0.958 3274 V HN 0.246 nan 8.190 nan 0.000 0.481 3275 K N 3.206 123.684 120.400 0.130 0.000 2.244 3275 K HA 0.264 4.586 4.320 0.003 0.000 0.200 3275 K C 0.500 177.126 176.600 0.044 0.000 1.052 3275 K CA 0.555 56.897 56.287 0.091 0.000 0.980 3275 K CB 0.330 32.904 32.500 0.122 0.000 0.838 3275 K HN 0.644 nan 8.250 nan 0.000 0.481 3276 K N 0.152 120.597 120.400 0.075 0.000 2.578 3276 K HA 0.285 4.607 4.320 0.003 0.000 0.269 3276 K C -1.601 175.044 176.600 0.074 0.000 0.941 3276 K CA -0.457 55.795 56.287 -0.057 0.000 0.847 3276 K CB 1.370 33.653 32.500 -0.362 0.000 1.397 3276 K HN -0.224 nan 8.250 nan 0.000 0.422 3277 I N 2.051 122.654 120.570 0.054 0.000 2.441 3277 I HA 0.430 4.602 4.170 0.003 0.000 0.295 3277 I C 0.160 176.356 176.117 0.132 0.000 0.994 3277 I CA -0.305 61.112 61.300 0.194 0.000 1.144 3277 I CB 1.393 39.474 38.000 0.135 0.000 1.314 3277 I HN 0.726 nan 8.210 nan 0.000 0.445 3278 S N 3.410 119.275 115.700 0.275 0.000 3.144 3278 S HA 0.972 5.444 4.470 0.003 0.000 0.325 3278 S C -1.306 173.315 174.600 0.035 0.000 1.161 3278 S CA -0.172 58.096 58.200 0.113 0.000 0.920 3278 S CB 2.048 65.312 63.200 0.107 0.000 1.340 3278 S HN 0.828 nan 8.310 nan 0.000 0.681 3279 A N -0.425 122.183 122.820 -0.353 0.000 2.612 3279 A HA 0.733 5.055 4.320 0.003 0.000 0.293 3279 A C -0.437 176.555 177.584 -0.986 0.000 1.075 3279 A CA -0.154 51.584 52.037 -0.498 0.000 0.680 3279 A CB 0.762 19.681 19.000 -0.136 0.000 1.279 3279 A HN 1.158 nan 8.150 nan 0.000 0.411 3280 G N 0.952 109.253 108.800 -0.833 0.000 2.343 3280 G HA2 0.584 4.546 3.960 0.003 0.000 0.319 3280 G HA3 0.584 4.546 3.960 0.003 0.000 0.319 3280 G C -0.539 174.083 174.900 -0.465 0.000 1.126 3280 G CA -0.269 44.411 45.100 -0.700 0.000 0.889 3280 G HN 1.073 nan 8.290 nan 0.000 0.457 3281 N N 0.025 118.383 118.700 -0.571 0.000 2.774 3281 N HA 0.286 5.027 4.740 0.003 0.000 0.264 3281 N C -1.530 173.677 175.510 -0.505 0.000 1.415 3281 N CA -0.901 51.866 53.050 -0.472 0.000 0.815 3281 N CB 1.598 39.608 38.487 -0.795 0.000 1.514 3281 N HN 0.344 nan 8.380 nan 0.000 0.523 3282 Y N -0.630 119.677 120.300 0.011 0.000 2.557 3282 Y HA 0.385 4.937 4.550 0.004 0.000 0.352 3282 Y C 1.351 177.313 175.900 0.103 0.000 0.918 3282 Y CA 0.073 58.224 58.100 0.085 0.000 1.232 3282 Y CB 0.545 39.102 38.460 0.163 0.000 1.235 3282 Y HN 1.018 nan 8.280 nan 0.000 0.596 3283 G N 0.016 108.914 108.800 0.163 0.000 2.228 3283 G HA2 -0.275 3.687 3.960 0.003 0.000 0.270 3283 G HA3 -0.275 3.687 3.960 0.003 0.000 0.270 3283 G C 1.299 176.347 174.900 0.248 0.000 0.976 3283 G CA 0.513 45.726 45.100 0.188 0.000 0.636 3283 G HN 1.415 nan 8.290 nan 0.000 0.542 3284 G N -1.408 107.574 108.800 0.303 0.000 2.157 3284 G HA2 -0.180 3.782 3.960 0.003 0.000 0.239 3284 G HA3 -0.180 3.782 3.960 0.003 0.000 0.239 3284 G C 0.593 175.563 174.900 0.116 0.000 0.982 3284 G CA 1.119 46.335 45.100 0.194 0.000 0.650 3284 G HN 0.994 nan 8.290 nan 0.000 0.527 3285 K N -0.426 120.065 120.400 0.151 0.000 2.593 3285 K HA 0.634 4.956 4.320 0.003 0.000 0.208 3285 K C 1.092 177.762 176.600 0.118 0.000 1.051 3285 K CA -0.063 56.289 56.287 0.107 0.000 1.111 3285 K CB 0.600 33.159 32.500 0.099 0.000 0.849 3285 K HN 0.430 nan 8.250 nan 0.000 0.479 3286 L N -1.853 119.460 121.223 0.151 0.000 3.503 3286 L HA 0.249 4.591 4.340 0.003 0.000 0.327 3286 L C 0.537 177.558 176.870 0.253 0.000 1.108 3286 L CA 0.098 55.050 54.840 0.186 0.000 1.214 3286 L CB 1.257 43.439 42.059 0.204 0.000 1.806 3286 L HN 0.130 nan 8.230 nan 0.000 0.610 3287 G N -0.908 107.955 108.800 0.106 0.000 2.617 3287 G HA2 0.282 4.243 3.960 0.003 0.000 0.306 3287 G HA3 0.282 4.243 3.960 0.003 0.000 0.306 3287 G C 0.050 174.900 174.900 -0.084 0.000 1.360 3287 G CA -0.340 44.744 45.100 -0.027 0.000 0.983 3287 G HN -0.109 nan 8.290 nan 0.000 0.496 3288 K N 0.474 120.792 120.400 -0.137 0.000 2.211 3288 K HA -0.051 4.271 4.320 0.003 0.000 0.204 3288 K C -0.362 175.903 176.600 -0.558 0.000 1.047 3288 K CA 1.027 57.073 56.287 -0.401 0.000 0.935 3288 K CB -0.126 31.995 32.500 -0.631 0.000 0.728 3288 K HN 0.548 nan 8.250 nan 0.000 0.452 3289 Y N 0.295 120.510 120.300 -0.141 0.000 2.409 3289 Y HA 0.332 4.884 4.550 0.003 0.000 0.339 3289 Y C -0.612 175.110 175.900 -0.297 0.000 1.033 3289 Y CA -0.903 57.033 58.100 -0.273 0.000 1.094 3289 Y CB 2.011 40.338 38.460 -0.221 0.000 1.210 3289 Y HN -0.123 nan 8.280 nan 0.000 0.456 3290 Q N 3.262 122.871 119.800 -0.319 0.000 2.350 3290 Q HA 0.363 4.704 4.340 0.003 0.000 0.255 3290 Q C -1.834 173.987 176.000 -0.298 0.000 0.951 3290 Q CA -0.496 55.205 55.803 -0.171 0.000 0.751 3290 Q CB 1.519 30.103 28.738 -0.256 0.000 1.296 3290 Q HN 0.591 nan 8.270 nan 0.000 0.453 3291 F N 2.095 122.138 119.950 0.154 0.000 2.350 3291 F HA 0.338 4.867 4.527 0.003 0.000 0.365 3291 F C 0.414 176.299 175.800 0.142 0.000 1.122 3291 F CA -0.765 57.300 58.000 0.109 0.000 1.139 3291 F CB 0.681 39.730 39.000 0.083 0.000 1.220 3291 F HN 0.096 nan 8.300 nan 0.000 0.499 3292 K N 3.381 123.907 120.400 0.210 0.000 2.383 3292 K HA 0.126 4.448 4.320 0.003 0.000 0.286 3292 K C 0.735 177.462 176.600 0.211 0.000 1.051 3292 K CA -0.445 55.960 56.287 0.197 0.000 0.974 3292 K CB 0.810 33.371 32.500 0.102 0.000 0.968 3292 K HN 0.494 nan 8.250 nan 0.000 0.475 3293 L N 2.715 124.083 121.223 0.243 0.000 2.012 3293 L HA -0.204 4.137 4.340 0.003 0.000 0.210 3293 L C 1.826 178.941 176.870 0.409 0.000 1.073 3293 L CA 1.932 56.949 54.840 0.296 0.000 0.748 3293 L CB -0.778 41.467 42.059 0.310 0.000 0.891 3293 L HN 0.700 nan 8.230 nan 0.000 0.431 3294 H N -1.057 118.132 119.070 0.199 0.000 2.456 3294 H HA -0.099 4.459 4.556 0.003 0.000 0.296 3294 H C 2.057 177.495 175.328 0.182 0.000 1.079 3294 H CA 1.102 57.281 56.048 0.218 0.000 1.322 3294 H CB -0.006 29.828 29.762 0.120 0.000 1.388 3294 H HN 0.436 nan 8.280 nan 0.000 0.538 3295 E N -0.129 120.202 120.200 0.219 0.000 2.481 3295 E HA -0.009 4.343 4.350 0.003 0.000 0.195 3295 E C 1.478 178.072 176.600 -0.009 0.000 1.047 3295 E CA -0.092 56.368 56.400 0.099 0.000 0.867 3295 E CB 0.111 29.856 29.700 0.075 0.000 0.858 3295 E HN 0.419 nan 8.360 nan 0.000 0.513 3296 L N -0.080 121.067 121.223 -0.127 0.000 2.217 3296 L HA -0.005 4.337 4.340 0.003 0.000 0.211 3296 L C 0.494 176.962 176.870 -0.670 0.000 1.107 3296 L CA 0.489 55.049 54.840 -0.468 0.000 0.783 3296 L CB -0.023 41.565 42.059 -0.786 0.000 0.919 3296 L HN 0.028 nan 8.230 nan 0.000 0.442 3297 F N 0.000 119.942 119.950 -0.013 0.000 2.286 3297 F HA 0.000 4.529 4.527 0.004 0.000 0.279 3297 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 3297 F CB 0.000 38.957 39.000 -0.072 0.000 1.145 3297 F HN 0.000 nan 8.300 nan 0.000 0.574