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 1aei_1_F DATA FIRST_RESID 2 DATA SEQUENCE VVQGTVKPHA SFNSREDAET LRKAMKGIGT DEKSITHILA TRSNAQRQQI DATA SEQUENCE KTDYTTLFGK HLEDELKSEL SGNYEAAALA LLRKPDEFLA EQLHAAMKGL DATA SEQUENCE GTDENALIDI LCTQSNAQIH AIKAAFKLLY KEDLEKEIIS ETSGNFQRLL DATA SEQUENCE VSMLQGGRKE DEPVNAAHAA EDAAAIYQAG EGQIGTDESR FNAVLATRSY DATA SEQUENCE PQLHQIFHEY SKISNKTILQ AIENEFSGDI KNGLLAIVKS VENRFAYFAE DATA SEQUENCE RLHHAMKGLG TSDKTLIRIL VSRSEIDLAN IKETFQAMYG KSLYEFIADD DATA SEQUENCE CSGDYKDLLL QITGH 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.121 176.094 0.044 0.000 1.182 2 V CA 0.000 62.326 62.300 0.043 0.000 1.235 2 V CB 0.000 31.837 31.823 0.024 0.000 1.184 3 V N 5.409 125.367 119.914 0.073 0.000 2.417 3 V HA 0.636 nan 4.120 nan 0.000 0.291 3 V C -2.210 173.911 176.094 0.045 0.000 1.024 3 V CA -0.899 61.453 62.300 0.086 0.000 0.861 3 V CB 1.225 33.192 31.823 0.241 0.000 0.985 3 V HN 0.161 8.395 8.190 0.073 0.000 0.436 4 Q N 6.468 126.269 119.800 0.002 0.000 2.578 4 Q HA 0.325 nan 4.340 nan 0.000 0.284 4 Q C -1.772 174.214 176.000 -0.024 0.000 0.960 4 Q CA -1.290 54.511 55.803 -0.003 0.000 0.809 4 Q CB 3.843 32.576 28.738 -0.008 0.000 1.462 4 Q HN 0.646 9.170 8.270 -0.040 -0.278 0.392 5 G N -1.470 107.320 108.800 -0.017 0.000 2.537 5 G HA2 0.298 nan 3.960 nan 0.000 0.297 5 G HA3 0.298 nan 3.960 nan 0.000 0.297 5 G C -0.503 174.380 174.900 -0.029 0.000 1.310 5 G CA -0.680 44.403 45.100 -0.028 0.000 1.027 5 G HN 0.194 8.479 8.290 -0.010 0.000 0.505 6 T N -5.308 109.227 114.554 -0.031 0.000 3.081 6 T HA 0.058 nan 4.350 nan 0.000 0.250 6 T C 0.259 174.947 174.700 -0.020 0.000 1.100 6 T CA 0.307 62.394 62.100 -0.022 0.000 1.038 6 T CB 0.219 69.073 68.868 -0.023 0.000 0.962 6 T HN -0.014 8.205 8.240 -0.036 0.000 0.516 7 V N 3.859 123.756 119.914 -0.029 0.000 2.487 7 V HA 0.188 nan 4.120 nan 0.000 0.298 7 V C -1.462 174.612 176.094 -0.033 0.000 1.028 7 V CA -0.709 61.571 62.300 -0.034 0.000 0.860 7 V CB 1.076 32.868 31.823 -0.051 0.000 0.991 7 V HN -0.553 7.570 8.190 -0.031 0.049 0.427 8 K N 7.182 127.566 120.400 -0.026 0.000 2.318 8 K HA 0.468 nan 4.320 nan 0.000 0.249 8 K C -2.431 174.152 176.600 -0.028 0.000 0.942 8 K CA -3.640 52.633 56.287 -0.024 0.000 0.808 8 K CB 2.461 34.954 32.500 -0.011 0.000 1.189 8 K HN 0.180 8.417 8.250 -0.021 0.000 0.428 9 P HA -0.073 nan 4.420 nan 0.000 0.264 9 P C -1.271 176.028 177.300 -0.001 0.000 1.193 9 P CA 0.237 63.304 63.100 -0.055 0.000 0.763 9 P CB 0.507 32.166 31.700 -0.069 0.000 0.810 10 H N 6.104 125.115 119.070 -0.099 0.000 2.929 10 H HA -0.150 nan 4.556 nan 0.000 0.317 10 H C -0.675 174.679 175.328 0.044 0.000 1.031 10 H CA 0.991 57.028 56.048 -0.019 0.000 1.466 10 H CB 0.802 30.567 29.762 0.005 0.000 1.482 10 H HN -0.163 8.400 8.280 0.006 -0.279 0.561 11 A N 5.215 127.836 122.820 -0.331 0.000 2.363 11 A HA 0.087 nan 4.320 nan 0.000 0.270 11 A C -0.691 176.742 177.584 -0.251 0.000 1.121 11 A CA 0.160 52.076 52.037 -0.201 0.000 0.800 11 A CB 1.009 19.909 19.000 -0.167 0.000 1.052 11 A HN -0.113 7.743 8.150 -0.490 0.000 0.493 12 S N 0.021 115.708 115.700 -0.021 0.000 3.766 12 S HA -0.280 nan 4.470 nan 0.000 0.416 12 S C -1.349 173.376 174.600 0.208 0.000 0.902 12 S CA 0.299 58.529 58.200 0.050 0.000 1.283 12 S CB -0.477 62.725 63.200 0.005 0.000 0.891 12 S HN 0.234 8.553 8.310 0.015 0.000 0.556 13 F N 0.130 120.152 119.950 0.119 0.000 2.404 13 F HA 0.083 nan 4.527 nan 0.000 0.339 13 F C -1.951 173.912 175.800 0.106 0.000 1.105 13 F CA -1.296 56.829 58.000 0.207 0.000 1.087 13 F CB 1.602 40.706 39.000 0.172 0.000 1.143 13 F HN -0.382 8.094 8.300 0.293 0.000 0.491 14 N N 6.547 124.844 118.700 -0.671 0.000 2.519 14 N HA 0.210 nan 4.740 nan 0.000 0.286 14 N C 0.148 175.173 175.510 -0.808 0.000 1.079 14 N CA -1.030 51.602 53.050 -0.698 0.000 0.878 14 N CB 1.313 39.645 38.487 -0.258 0.000 1.375 14 N HN -0.041 8.112 8.380 -0.379 0.000 0.514 15 S N 6.889 122.011 115.700 -0.963 0.000 2.400 15 S HA -0.384 nan 4.470 nan 0.000 0.232 15 S C 1.514 176.028 174.600 -0.142 0.000 1.025 15 S CA 3.594 61.552 58.200 -0.404 0.000 0.993 15 S CB 0.053 63.184 63.200 -0.115 0.000 0.808 15 S HN 0.708 8.429 8.310 -0.981 0.000 0.478 16 R N 1.213 121.620 120.500 -0.154 0.000 2.075 16 R HA -0.299 nan 4.340 nan 0.000 0.232 16 R C 1.521 177.796 176.300 -0.042 0.000 1.126 16 R CA 3.512 59.560 56.100 -0.086 0.000 0.963 16 R CB -0.057 30.183 30.300 -0.099 0.000 0.858 16 R HN -0.293 7.972 8.270 -0.213 -0.123 0.435 17 E N -1.188 118.973 120.200 -0.064 0.000 2.107 17 E HA -0.279 nan 4.350 nan 0.000 0.191 17 E C 2.204 178.826 176.600 0.037 0.000 0.982 17 E CA 3.000 59.393 56.400 -0.012 0.000 0.809 17 E CB -0.200 29.480 29.700 -0.034 0.000 0.756 17 E HN -0.685 7.719 8.360 -0.128 -0.122 0.459 18 D N -0.220 120.196 120.400 0.027 0.000 2.149 18 D HA -0.179 nan 4.640 nan 0.000 0.201 18 D C 2.180 178.574 176.300 0.156 0.000 0.972 18 D CA 3.071 57.128 54.000 0.095 0.000 0.835 18 D CB -0.494 40.388 40.800 0.137 0.000 0.966 18 D HN -0.115 8.227 8.370 -0.047 0.000 0.476 19 A N -0.094 122.835 122.820 0.182 0.000 1.902 19 A HA -0.288 nan 4.320 nan 0.000 0.217 19 A C 2.153 179.963 177.584 0.377 0.000 1.181 19 A CA 3.272 55.513 52.037 0.340 0.000 0.623 19 A CB -0.714 18.447 19.000 0.267 0.000 0.818 19 A HN 0.220 8.332 8.150 0.118 0.108 0.443 20 E N -3.054 117.296 120.200 0.252 0.000 2.106 20 E HA -0.272 nan 4.350 nan 0.000 0.192 20 E C 3.235 179.929 176.600 0.156 0.000 0.984 20 E CA 3.128 59.673 56.400 0.241 0.000 0.806 20 E CB -0.161 29.632 29.700 0.156 0.000 0.750 20 E HN -0.152 8.309 8.360 0.168 0.000 0.458 21 T N 4.103 118.735 114.554 0.131 0.000 2.788 21 T HA -0.194 nan 4.350 nan 0.000 0.268 21 T C 1.950 176.716 174.700 0.109 0.000 1.044 21 T CA 4.782 66.943 62.100 0.102 0.000 1.139 21 T CB -0.498 68.427 68.868 0.095 0.000 0.867 21 T HN 0.265 8.582 8.240 0.128 0.000 0.454 22 L N 0.997 122.311 121.223 0.152 0.000 2.056 22 L HA -0.400 nan 4.340 nan 0.000 0.207 22 L C 1.735 178.689 176.870 0.140 0.000 1.078 22 L CA 3.276 58.199 54.840 0.137 0.000 0.749 22 L CB -0.570 41.571 42.059 0.137 0.000 0.901 22 L HN -0.191 8.151 8.230 0.186 0.000 0.433 23 R N -1.091 119.514 120.500 0.175 0.000 2.083 23 R HA -0.385 nan 4.340 nan 0.000 0.237 23 R C 2.517 178.775 176.300 -0.070 0.000 1.137 23 R CA 3.152 59.218 56.100 -0.056 0.000 0.951 23 R CB -0.468 29.529 30.300 -0.506 0.000 0.851 23 R HN -0.303 8.132 8.270 0.275 0.000 0.434 24 K N -1.793 118.595 120.400 -0.020 0.000 2.057 24 K HA -0.224 nan 4.320 nan 0.000 0.206 24 K C 2.702 179.306 176.600 0.007 0.000 1.050 24 K CA 2.556 58.837 56.287 -0.009 0.000 0.935 24 K CB -0.428 32.081 32.500 0.015 0.000 0.715 24 K HN -0.434 7.819 8.250 0.020 0.008 0.439 25 A N -1.280 121.557 122.820 0.028 0.000 2.125 25 A HA -0.148 nan 4.320 nan 0.000 0.219 25 A C 1.490 179.089 177.584 0.026 0.000 1.156 25 A CA 2.658 54.714 52.037 0.033 0.000 0.671 25 A CB -0.562 18.468 19.000 0.051 0.000 0.794 25 A HN 0.099 8.203 8.150 0.043 0.073 0.459 26 M N -3.845 115.764 119.600 0.015 0.000 2.491 26 M HA -0.058 nan 4.480 nan 0.000 0.259 26 M C 0.721 177.018 176.300 -0.006 0.000 1.163 26 M CA 0.494 55.800 55.300 0.009 0.000 1.109 26 M CB 1.222 33.828 32.600 0.010 0.000 1.353 26 M HN -0.582 7.676 8.290 0.012 0.040 0.500 27 K N 0.179 120.565 120.400 -0.024 0.000 2.524 27 K HA -0.160 nan 4.320 nan 0.000 0.279 27 K C 0.161 176.751 176.600 -0.017 0.000 0.993 27 K CA 1.478 57.744 56.287 -0.034 0.000 1.030 27 K CB 0.378 32.849 32.500 -0.048 0.000 0.891 27 K HN -0.653 7.582 8.250 -0.025 0.000 0.488 28 G N 3.194 111.984 108.800 -0.017 0.000 2.741 28 G HA2 -0.320 nan 3.960 nan 0.000 0.222 28 G HA3 -0.320 nan 3.960 nan 0.000 0.222 28 G C -1.572 173.326 174.900 -0.003 0.000 1.364 28 G CA -0.540 44.555 45.100 -0.009 0.000 0.866 28 G HN 0.106 8.382 8.290 -0.023 0.000 0.555 29 I N 1.675 122.244 120.570 -0.001 0.000 2.638 29 I HA 0.459 nan 4.170 nan 0.000 0.286 29 I C 1.216 177.335 176.117 0.004 0.000 1.088 29 I CA 2.545 63.846 61.300 0.002 0.000 1.397 29 I CB 0.786 38.786 38.000 0.001 0.000 1.414 29 I HN 1.052 9.260 8.210 -0.002 0.000 0.566 30 G N 7.227 116.031 108.800 0.006 0.000 2.693 30 G HA2 -0.215 nan 3.960 nan 0.000 0.226 30 G HA3 -0.215 nan 3.960 nan 0.000 0.226 30 G C -2.026 172.883 174.900 0.015 0.000 1.354 30 G CA -0.500 44.606 45.100 0.009 0.000 0.873 30 G HN 0.360 8.654 8.290 0.007 0.000 0.562 31 T N 0.494 115.060 114.554 0.020 0.000 2.886 31 T HA 0.118 nan 4.350 nan 0.000 0.330 31 T C -1.815 172.904 174.700 0.031 0.000 1.488 31 T CA -0.372 61.747 62.100 0.032 0.000 1.054 31 T CB 3.626 72.527 68.868 0.054 0.000 1.348 31 T HN -0.349 7.901 8.240 0.016 0.000 0.489 32 D N 2.355 122.779 120.400 0.038 0.000 2.477 32 D HA 0.298 nan 4.640 nan 0.000 0.239 32 D C -0.009 176.327 176.300 0.059 0.000 1.102 32 D CA -2.506 51.515 54.000 0.034 0.000 0.901 32 D CB 0.767 41.585 40.800 0.029 0.000 1.026 32 D HN 0.412 8.711 8.370 0.043 0.097 0.515 33 E N 5.425 125.652 120.200 0.046 0.000 2.208 33 E HA -0.322 nan 4.350 nan 0.000 0.193 33 E C 1.562 178.210 176.600 0.081 0.000 0.988 33 E CA 3.385 59.832 56.400 0.078 0.000 0.828 33 E CB -0.058 29.585 29.700 -0.095 0.000 0.763 33 E HN 0.043 8.413 8.360 0.017 0.000 0.478 34 K N -1.346 119.075 120.400 0.036 0.000 2.211 34 K HA -0.202 nan 4.320 nan 0.000 0.203 34 K C 2.469 179.124 176.600 0.092 0.000 1.050 34 K CA 2.504 58.818 56.287 0.045 0.000 0.945 34 K CB -0.630 31.876 32.500 0.011 0.000 0.732 34 K HN -0.453 7.882 8.250 0.022 -0.072 0.451 35 S N 0.033 115.786 115.700 0.089 0.000 2.425 35 S HA -0.157 nan 4.470 nan 0.000 0.225 35 S C 1.653 176.333 174.600 0.134 0.000 1.024 35 S CA 2.427 60.693 58.200 0.110 0.000 0.951 35 S CB -0.248 62.997 63.200 0.075 0.000 0.796 35 S HN -0.714 7.718 8.310 0.068 -0.081 0.498 36 I N 2.360 123.009 120.570 0.132 0.000 2.193 36 I HA -0.488 nan 4.170 nan 0.000 0.240 36 I C 1.093 177.288 176.117 0.129 0.000 1.084 36 I CA 4.489 65.859 61.300 0.117 0.000 1.365 36 I CB 0.075 38.154 38.000 0.132 0.000 1.064 36 I HN -0.461 7.741 8.210 0.135 0.089 0.410 37 T N 1.784 116.469 114.554 0.217 0.000 2.685 37 T HA -0.419 nan 4.350 nan 0.000 0.268 37 T C 1.947 176.721 174.700 0.124 0.000 1.034 37 T CA 5.298 67.516 62.100 0.196 0.000 1.149 37 T CB -0.702 68.293 68.868 0.212 0.000 0.860 37 T HN 0.275 8.689 8.240 0.291 0.000 0.449 38 H N 1.938 121.039 119.070 0.051 0.000 2.363 38 H HA -0.132 nan 4.556 nan 0.000 0.301 38 H C 1.554 176.884 175.328 0.002 0.000 1.074 38 H CA 3.482 59.546 56.048 0.026 0.000 1.354 38 H CB -0.016 29.760 29.762 0.024 0.000 1.397 38 H HN -0.570 7.741 8.280 0.226 0.105 0.516 39 I N -1.008 119.524 120.570 -0.064 0.000 2.286 39 I HA -0.429 nan 4.170 nan 0.000 0.245 39 I C 2.516 178.551 176.117 -0.137 0.000 1.104 39 I CA 3.946 65.162 61.300 -0.140 0.000 1.397 39 I CB 0.061 38.058 38.000 -0.005 0.000 1.072 39 I HN -0.529 7.722 8.210 0.069 0.000 0.417 40 L N -0.810 120.364 121.223 -0.081 0.000 2.046 40 L HA -0.375 nan 4.340 nan 0.000 0.208 40 L C 1.906 178.714 176.870 -0.103 0.000 1.077 40 L CA 3.128 57.915 54.840 -0.088 0.000 0.747 40 L CB -0.523 41.489 42.059 -0.079 0.000 0.896 40 L HN -0.171 8.035 8.230 -0.041 0.000 0.432 41 A N -3.520 119.247 122.820 -0.088 0.000 2.066 41 A HA -0.110 nan 4.320 nan 0.000 0.218 41 A C 0.961 178.478 177.584 -0.111 0.000 1.157 41 A CA 2.509 54.498 52.037 -0.080 0.000 0.670 41 A CB -0.115 18.866 19.000 -0.032 0.000 0.804 41 A HN -0.242 7.870 8.150 -0.065 0.000 0.453 42 T N -6.249 108.191 114.554 -0.190 0.000 3.215 42 T HA 0.127 nan 4.350 nan 0.000 0.271 42 T C -0.852 173.759 174.700 -0.148 0.000 1.012 42 T CA -1.352 60.644 62.100 -0.173 0.000 0.899 42 T CB -0.303 68.406 68.868 -0.265 0.000 1.089 42 T HN -0.575 7.515 8.240 -0.250 0.000 0.552 43 R N 0.400 120.803 120.500 -0.162 0.000 2.621 43 R HA 0.471 nan 4.340 nan 0.000 0.292 43 R C -1.648 174.545 176.300 -0.178 0.000 0.969 43 R CA -2.711 53.272 56.100 -0.195 0.000 0.887 43 R CB 2.857 33.017 30.300 -0.233 0.000 1.180 43 R HN -0.792 7.314 8.270 -0.154 0.072 0.450 44 S N 2.062 117.643 115.700 -0.198 0.000 2.624 44 S HA 0.071 nan 4.470 nan 0.000 0.263 44 S C 1.045 175.546 174.600 -0.164 0.000 1.287 44 S CA -0.581 57.527 58.200 -0.153 0.000 0.990 44 S CB 1.321 64.443 63.200 -0.130 0.000 0.950 44 S HN 0.038 8.458 8.310 -0.251 -0.261 0.561 45 N N 2.387 121.013 118.700 -0.123 0.000 2.258 45 N HA -0.384 nan 4.740 nan 0.000 0.187 45 N C 1.114 176.563 175.510 -0.102 0.000 1.012 45 N CA 3.434 56.418 53.050 -0.110 0.000 0.870 45 N CB -0.058 38.376 38.487 -0.089 0.000 0.977 45 N HN 0.137 8.891 8.380 -0.105 -0.437 0.434 46 A N -1.900 120.855 122.820 -0.108 0.000 2.021 46 A HA -0.059 nan 4.320 nan 0.000 0.216 46 A C 2.197 179.709 177.584 -0.119 0.000 1.163 46 A CA 2.276 54.263 52.037 -0.083 0.000 0.676 46 A CB -0.541 18.421 19.000 -0.063 0.000 0.818 46 A HN 0.340 8.397 8.150 -0.114 0.025 0.453 47 Q N -0.714 118.925 119.800 -0.269 0.000 2.083 47 Q HA -0.345 nan 4.340 nan 0.000 0.198 47 Q C 2.607 178.483 176.000 -0.206 0.000 0.969 47 Q CA 3.334 58.813 55.803 -0.540 0.000 0.838 47 Q CB -0.094 27.944 28.738 -1.167 0.000 0.900 47 Q HN -0.400 7.591 8.270 -0.270 0.117 0.436 48 R N -0.423 119.988 120.500 -0.149 0.000 2.105 48 R HA -0.374 nan 4.340 nan 0.000 0.239 48 R C 2.730 179.033 176.300 0.005 0.000 1.135 48 R CA 3.660 59.730 56.100 -0.051 0.000 0.967 48 R CB -0.254 29.997 30.300 -0.081 0.000 0.861 48 R HN -0.031 8.124 8.270 -0.192 0.000 0.442 49 Q N -1.867 117.931 119.800 -0.005 0.000 2.167 49 Q HA -0.241 nan 4.340 nan 0.000 0.202 49 Q C 2.667 178.713 176.000 0.076 0.000 0.970 49 Q CA 2.391 58.210 55.803 0.027 0.000 0.855 49 Q CB -0.845 27.901 28.738 0.014 0.000 0.911 49 Q HN -0.225 7.945 8.270 -0.038 0.077 0.438 50 Q N 0.039 119.912 119.800 0.121 0.000 2.119 50 Q HA -0.255 nan 4.340 nan 0.000 0.201 50 Q C 2.610 178.734 176.000 0.207 0.000 0.972 50 Q CA 2.969 58.883 55.803 0.186 0.000 0.847 50 Q CB -0.035 28.891 28.738 0.314 0.000 0.903 50 Q HN -0.584 7.658 8.270 0.095 0.085 0.433 51 I N 0.534 121.257 120.570 0.255 0.000 2.286 51 I HA -0.563 nan 4.170 nan 0.000 0.248 51 I C 1.697 177.920 176.117 0.176 0.000 1.115 51 I CA 4.210 65.642 61.300 0.221 0.000 1.392 51 I CB -0.393 37.737 38.000 0.216 0.000 1.065 51 I HN 0.146 8.519 8.210 0.271 0.000 0.418 52 K N -0.406 120.073 120.400 0.131 0.000 2.026 52 K HA -0.379 nan 4.320 nan 0.000 0.208 52 K C 2.455 179.137 176.600 0.138 0.000 1.048 52 K CA 4.248 60.608 56.287 0.122 0.000 0.929 52 K CB -0.197 32.350 32.500 0.078 0.000 0.713 52 K HN -0.305 7.922 8.250 0.113 0.091 0.439 53 T N 2.096 116.712 114.554 0.104 0.000 2.708 53 T HA -0.273 nan 4.350 nan 0.000 0.266 53 T C 2.423 177.152 174.700 0.048 0.000 1.037 53 T CA 4.891 67.033 62.100 0.071 0.000 1.146 53 T CB -0.698 68.202 68.868 0.054 0.000 0.865 53 T HN -0.478 7.822 8.240 0.099 0.000 0.435 54 D N 2.430 122.862 120.400 0.053 0.000 2.178 54 D HA -0.200 nan 4.640 nan 0.000 0.201 54 D C 1.565 177.859 176.300 -0.011 0.000 0.980 54 D CA 3.361 57.358 54.000 -0.005 0.000 0.842 54 D CB -0.571 40.228 40.800 -0.003 0.000 0.948 54 D HN -0.515 7.899 8.370 0.074 0.000 0.472 55 Y N 0.426 120.732 120.300 0.011 0.000 2.114 55 Y HA -0.433 nan 4.550 nan 0.000 0.284 55 Y C 1.627 177.544 175.900 0.028 0.000 1.143 55 Y CA 4.666 62.828 58.100 0.102 0.000 1.135 55 Y CB 0.194 38.747 38.460 0.156 0.000 0.980 55 Y HN -0.009 8.430 8.280 0.265 0.000 0.499 56 T N 0.887 115.526 114.554 0.142 0.000 2.867 56 T HA -0.357 nan 4.350 nan 0.000 0.268 56 T C 2.437 177.063 174.700 -0.124 0.000 1.057 56 T CA 4.798 66.876 62.100 -0.036 0.000 1.136 56 T CB -0.622 68.137 68.868 -0.180 0.000 0.874 56 T HN -0.301 8.057 8.240 0.197 0.000 0.466 57 T N 4.321 118.795 114.554 -0.134 0.000 2.851 57 T HA -0.111 nan 4.350 nan 0.000 0.262 57 T C 1.607 176.142 174.700 -0.276 0.000 1.043 57 T CA 3.516 65.519 62.100 -0.161 0.000 1.140 57 T CB -0.515 68.281 68.868 -0.120 0.000 0.872 57 T HN -0.197 7.987 8.240 -0.093 0.000 0.446 58 L N -0.654 120.287 121.223 -0.470 0.000 1.994 58 L HA -0.265 nan 4.340 nan 0.000 0.208 58 L C 1.565 177.871 176.870 -0.940 0.000 1.071 58 L CA 3.219 57.548 54.840 -0.852 0.000 0.745 58 L CB 0.406 41.610 42.059 -1.425 0.000 0.892 58 L HN -0.127 7.850 8.230 -0.422 0.000 0.431 59 F N -5.941 113.849 119.950 -0.268 0.000 2.704 59 F HA 0.151 nan 4.527 nan 0.000 0.304 59 F C 0.764 176.475 175.800 -0.148 0.000 1.094 59 F CA -0.772 57.082 58.000 -0.245 0.000 1.275 59 F CB 0.410 39.154 39.000 -0.426 0.000 1.073 59 F HN -0.009 7.909 8.300 -0.637 0.000 0.586 60 G N -1.061 107.725 108.800 -0.023 0.000 2.179 60 G HA2 -0.388 nan 3.960 nan 0.000 0.257 60 G HA3 -0.388 nan 3.960 nan 0.000 0.257 60 G C -1.094 173.803 174.900 -0.005 0.000 1.010 60 G CA 0.574 45.657 45.100 -0.029 0.000 0.736 60 G HN -0.080 8.047 8.290 -0.100 0.103 0.513 61 K N -1.169 119.254 120.400 0.038 0.000 2.469 61 K HA 0.203 nan 4.320 nan 0.000 0.254 61 K C -1.355 175.303 176.600 0.095 0.000 0.939 61 K CA -1.427 54.915 56.287 0.092 0.000 0.812 61 K CB 2.851 35.454 32.500 0.171 0.000 1.301 61 K HN -0.595 7.666 8.250 0.075 0.034 0.433 62 H N 2.395 121.566 119.070 0.167 0.000 2.582 62 H HA 0.062 nan 4.556 nan 0.000 0.345 62 H C 1.244 176.611 175.328 0.065 0.000 1.104 62 H CA 0.098 56.232 56.048 0.144 0.000 1.390 62 H CB 0.992 30.789 29.762 0.058 0.000 1.461 62 H HN 0.133 8.739 8.280 0.307 -0.142 0.551 63 L N 3.462 124.686 121.223 0.002 0.000 2.043 63 L HA -0.480 nan 4.340 nan 0.000 0.212 63 L C 1.293 178.050 176.870 -0.189 0.000 1.075 63 L CA 4.043 58.633 54.840 -0.416 0.000 0.752 63 L CB -0.077 41.704 42.059 -0.462 0.000 0.891 63 L HN 0.548 8.841 8.230 0.106 0.000 0.432 64 E N -1.837 118.326 120.200 -0.061 0.000 2.070 64 E HA -0.482 nan 4.350 nan 0.000 0.197 64 E C 1.959 178.543 176.600 -0.028 0.000 1.004 64 E CA 4.269 60.640 56.400 -0.048 0.000 0.805 64 E CB -1.139 28.545 29.700 -0.026 0.000 0.744 64 E HN 0.312 8.668 8.360 -0.007 0.000 0.451 65 D N -2.073 118.341 120.400 0.023 0.000 2.178 65 D HA -0.211 nan 4.640 nan 0.000 0.202 65 D C 2.563 178.874 176.300 0.019 0.000 0.974 65 D CA 3.114 57.134 54.000 0.034 0.000 0.841 65 D CB -0.794 40.057 40.800 0.086 0.000 0.953 65 D HN -0.556 7.857 8.370 0.071 0.000 0.478 66 E N 0.198 120.402 120.200 0.006 0.000 2.028 66 E HA -0.216 nan 4.350 nan 0.000 0.191 66 E C 2.545 179.123 176.600 -0.037 0.000 0.988 66 E CA 2.896 59.291 56.400 -0.008 0.000 0.799 66 E CB 0.061 29.741 29.700 -0.034 0.000 0.755 66 E HN -0.729 7.610 8.360 0.002 0.022 0.447 67 L N -1.010 120.167 121.223 -0.077 0.000 2.083 67 L HA -0.385 nan 4.340 nan 0.000 0.209 67 L C 2.071 178.913 176.870 -0.046 0.000 1.083 67 L CA 3.144 57.941 54.840 -0.073 0.000 0.752 67 L CB -0.571 41.419 42.059 -0.115 0.000 0.899 67 L HN 0.262 8.429 8.230 -0.106 0.000 0.433 68 K N -0.665 119.714 120.400 -0.035 0.000 2.103 68 K HA -0.355 nan 4.320 nan 0.000 0.207 68 K C 1.987 178.584 176.600 -0.006 0.000 1.048 68 K CA 3.267 59.542 56.287 -0.020 0.000 0.930 68 K CB -0.225 32.267 32.500 -0.013 0.000 0.716 68 K HN 0.243 8.470 8.250 -0.038 0.000 0.444 69 S N -1.862 113.837 115.700 -0.001 0.000 2.387 69 S HA -0.125 nan 4.470 nan 0.000 0.226 69 S C 1.683 176.289 174.600 0.010 0.000 1.026 69 S CA 2.618 60.822 58.200 0.007 0.000 0.972 69 S CB 0.152 63.359 63.200 0.011 0.000 0.814 69 S HN -0.574 7.730 8.310 -0.002 0.004 0.477 70 E N 0.436 120.641 120.200 0.009 0.000 2.158 70 E HA -0.051 nan 4.350 nan 0.000 0.191 70 E C 0.224 176.849 176.600 0.041 0.000 0.982 70 E CA 1.727 58.140 56.400 0.022 0.000 0.823 70 E CB 0.905 30.618 29.700 0.021 0.000 0.766 70 E HN -0.388 7.972 8.360 0.000 0.000 0.468 71 L N -2.164 119.080 121.223 0.035 0.000 2.331 71 L HA 0.203 nan 4.340 nan 0.000 0.268 71 L C -0.892 176.005 176.870 0.044 0.000 1.015 71 L CA -0.601 54.281 54.840 0.069 0.000 0.807 71 L CB 1.719 43.803 42.059 0.041 0.000 1.293 71 L HN 0.193 8.429 8.230 0.009 0.000 0.451 72 S N -1.213 114.528 115.700 0.069 0.000 2.627 72 S HA 0.137 nan 4.470 nan 0.000 0.283 72 S C 0.105 174.722 174.600 0.028 0.000 1.127 72 S CA -0.929 57.292 58.200 0.036 0.000 0.863 72 S CB 2.712 65.930 63.200 0.030 0.000 1.121 72 S HN -0.042 8.346 8.310 0.130 0.000 0.479 73 G N 3.357 112.151 108.800 -0.010 0.000 2.627 73 G HA2 -0.476 nan 3.960 nan 0.000 0.312 73 G HA3 -0.476 nan 3.960 nan 0.000 0.312 73 G C 0.738 175.575 174.900 -0.104 0.000 1.299 73 G CA 1.509 46.578 45.100 -0.052 0.000 0.989 73 G HN 0.539 8.823 8.290 -0.010 0.000 0.547 74 N N 1.816 120.382 118.700 -0.223 0.000 2.223 74 N HA -0.167 nan 4.740 nan 0.000 0.185 74 N C 1.796 177.136 175.510 -0.284 0.000 1.016 74 N CA 2.469 55.233 53.050 -0.476 0.000 0.863 74 N CB -0.307 37.520 38.487 -1.100 0.000 0.983 74 N HN 0.188 8.442 8.380 -0.210 0.000 0.429 75 Y N 0.836 121.037 120.300 -0.165 0.000 2.242 75 Y HA -0.335 nan 4.550 nan 0.000 0.291 75 Y C 1.509 177.404 175.900 -0.007 0.000 1.137 75 Y CA 2.592 60.701 58.100 0.015 0.000 1.181 75 Y CB 0.058 38.544 38.460 0.042 0.000 0.989 75 Y HN -0.461 7.866 8.280 0.078 0.000 0.527 76 E N -0.277 119.873 120.200 -0.084 0.000 2.077 76 E HA -0.501 nan 4.350 nan 0.000 0.193 76 E C 2.030 178.554 176.600 -0.128 0.000 0.989 76 E CA 3.194 59.513 56.400 -0.135 0.000 0.800 76 E CB -0.150 29.516 29.700 -0.056 0.000 0.746 76 E HN -0.433 7.936 8.360 0.015 0.000 0.452 77 A N -1.265 121.503 122.820 -0.088 0.000 1.872 77 A HA -0.184 nan 4.320 nan 0.000 0.214 77 A C 2.050 179.616 177.584 -0.029 0.000 1.187 77 A CA 3.004 55.015 52.037 -0.044 0.000 0.614 77 A CB -0.775 18.200 19.000 -0.042 0.000 0.826 77 A HN -0.014 8.082 8.150 -0.090 0.000 0.442 78 A N -2.367 120.440 122.820 -0.021 0.000 1.930 78 A HA -0.245 nan 4.320 nan 0.000 0.217 78 A C 1.863 179.389 177.584 -0.097 0.000 1.175 78 A CA 2.729 54.779 52.037 0.021 0.000 0.627 78 A CB -0.546 18.569 19.000 0.191 0.000 0.815 78 A HN 0.186 8.315 8.150 -0.035 0.000 0.443 79 A N -1.197 121.494 122.820 -0.214 0.000 1.898 79 A HA -0.188 nan 4.320 nan 0.000 0.216 79 A C 1.926 179.392 177.584 -0.197 0.000 1.181 79 A CA 2.770 54.640 52.037 -0.278 0.000 0.620 79 A CB -0.442 18.273 19.000 -0.476 0.000 0.819 79 A HN -0.150 7.842 8.150 -0.264 0.000 0.442 80 L N -2.873 118.255 121.223 -0.158 0.000 2.217 80 L HA -0.212 nan 4.340 nan 0.000 0.211 80 L C 1.789 178.592 176.870 -0.112 0.000 1.107 80 L CA 1.661 56.435 54.840 -0.111 0.000 0.783 80 L CB -0.552 41.466 42.059 -0.069 0.000 0.919 80 L HN -0.189 7.945 8.230 -0.161 0.000 0.442 81 A N -0.732 122.007 122.820 -0.136 0.000 1.933 81 A HA -0.217 nan 4.320 nan 0.000 0.218 81 A C 2.685 179.964 177.584 -0.507 0.000 1.175 81 A CA 2.864 54.707 52.037 -0.322 0.000 0.628 81 A CB -0.721 18.123 19.000 -0.259 0.000 0.814 81 A HN -0.362 7.631 8.150 -0.099 0.097 0.444 82 L N -3.010 118.027 121.223 -0.310 0.000 2.376 82 L HA -0.116 nan 4.340 nan 0.000 0.219 82 L C 0.709 177.458 176.870 -0.202 0.000 1.133 82 L CA 2.073 56.758 54.840 -0.259 0.000 0.816 82 L CB 0.013 41.962 42.059 -0.184 0.000 0.933 82 L HN -0.498 7.559 8.230 -0.234 0.032 0.449 83 L N -3.534 117.584 121.223 -0.174 0.000 2.513 83 L HA -0.032 nan 4.340 nan 0.000 0.222 83 L C -0.083 176.728 176.870 -0.098 0.000 1.096 83 L CA -0.187 54.582 54.840 -0.119 0.000 0.857 83 L CB 0.244 42.244 42.059 -0.099 0.000 1.026 83 L HN -0.896 7.171 8.230 -0.184 0.053 0.469 84 R N -0.937 119.491 120.500 -0.121 0.000 2.594 84 R HA -0.067 nan 4.340 nan 0.000 0.272 84 R C -0.346 175.926 176.300 -0.046 0.000 1.074 84 R CA -1.019 55.049 56.100 -0.054 0.000 1.105 84 R CB 0.013 30.321 30.300 0.014 0.000 1.008 84 R HN -0.852 7.192 8.270 -0.191 0.111 0.472 85 K N 3.019 123.418 120.400 -0.000 0.000 2.295 85 K HA 0.159 nan 4.320 nan 0.000 0.270 85 K C -0.504 176.126 176.600 0.049 0.000 1.011 85 K CA -1.003 55.289 56.287 0.008 0.000 0.953 85 K CB 0.694 33.200 32.500 0.010 0.000 0.956 85 K HN -0.492 7.940 8.250 0.010 -0.176 0.477 86 P HA -0.213 nan 4.420 nan 0.000 0.217 86 P C -0.007 177.389 177.300 0.159 0.000 1.150 86 P CA 2.561 65.720 63.100 0.099 0.000 0.832 86 P CB 0.134 31.868 31.700 0.057 0.000 0.787 87 D N -3.665 116.801 120.400 0.110 0.000 2.183 87 D HA -0.293 nan 4.640 nan 0.000 0.203 87 D C 1.908 178.278 176.300 0.116 0.000 0.969 87 D CA 2.883 56.945 54.000 0.103 0.000 0.842 87 D CB -1.538 39.306 40.800 0.073 0.000 0.957 87 D HN 0.401 8.793 8.370 0.080 0.027 0.484 88 E N 0.253 120.519 120.200 0.109 0.000 2.158 88 E HA -0.212 nan 4.350 nan 0.000 0.191 88 E C 2.209 178.910 176.600 0.167 0.000 0.982 88 E CA 2.231 58.685 56.400 0.091 0.000 0.823 88 E CB -0.227 29.500 29.700 0.046 0.000 0.766 88 E HN -0.829 7.587 8.360 0.094 0.000 0.468 89 F N 1.619 121.587 119.950 0.031 0.000 2.134 89 F HA -0.293 nan 4.527 nan 0.000 0.299 89 F C 0.756 176.606 175.800 0.083 0.000 1.097 89 F CA 3.309 61.336 58.000 0.046 0.000 1.264 89 F CB 0.229 39.245 39.000 0.028 0.000 1.001 89 F HN -0.137 8.346 8.300 0.304 0.000 0.479 90 L N -2.434 118.813 121.223 0.040 0.000 2.131 90 L HA -0.371 nan 4.340 nan 0.000 0.206 90 L C 1.731 178.631 176.870 0.051 0.000 1.087 90 L CA 2.642 57.449 54.840 -0.056 0.000 0.767 90 L CB -0.532 41.552 42.059 0.042 0.000 0.917 90 L HN -0.648 7.694 8.230 0.186 0.000 0.441 91 A N -1.509 121.403 122.820 0.153 0.000 1.972 91 A HA -0.361 nan 4.320 nan 0.000 0.219 91 A C 1.910 179.745 177.584 0.418 0.000 1.169 91 A CA 3.210 55.442 52.037 0.325 0.000 0.635 91 A CB -1.025 18.144 19.000 0.282 0.000 0.810 91 A HN -0.179 8.055 8.150 0.140 0.000 0.446 92 E N -1.259 119.092 120.200 0.252 0.000 2.051 92 E HA -0.305 nan 4.350 nan 0.000 0.189 92 E C 2.174 178.864 176.600 0.150 0.000 0.979 92 E CA 2.969 59.527 56.400 0.263 0.000 0.803 92 E CB -0.074 29.726 29.700 0.167 0.000 0.761 92 E HN -0.485 7.954 8.360 0.157 0.014 0.451 93 Q N -0.965 118.808 119.800 -0.045 0.000 2.152 93 Q HA -0.310 nan 4.340 nan 0.000 0.206 93 Q C 3.095 179.103 176.000 0.013 0.000 0.985 93 Q CA 2.589 58.331 55.803 -0.101 0.000 0.863 93 Q CB -0.484 28.094 28.738 -0.267 0.000 0.904 93 Q HN -0.054 8.115 8.270 -0.167 0.000 0.422 94 L N -1.690 119.585 121.223 0.086 0.000 2.056 94 L HA -0.381 nan 4.340 nan 0.000 0.207 94 L C 1.760 178.713 176.870 0.139 0.000 1.078 94 L CA 2.843 57.745 54.840 0.103 0.000 0.749 94 L CB -0.538 41.590 42.059 0.115 0.000 0.901 94 L HN -0.045 8.237 8.230 0.101 0.008 0.433 95 H N -0.006 119.145 119.070 0.134 0.000 2.319 95 H HA -0.400 nan 4.556 nan 0.000 0.299 95 H C 1.658 176.959 175.328 -0.045 0.000 1.092 95 H CA 4.125 60.172 56.048 -0.002 0.000 1.302 95 H CB 0.068 29.651 29.762 -0.298 0.000 1.373 95 H HN -0.654 7.865 8.280 0.398 0.000 0.497 96 A N -1.867 120.982 122.820 0.047 0.000 1.933 96 A HA -0.278 nan 4.320 nan 0.000 0.218 96 A C 1.412 178.971 177.584 -0.042 0.000 1.175 96 A CA 2.729 54.759 52.037 -0.011 0.000 0.628 96 A CB -0.892 18.133 19.000 0.041 0.000 0.814 96 A HN 0.079 8.316 8.150 0.146 0.000 0.444 97 A N -2.433 120.375 122.820 -0.020 0.000 1.929 97 A HA -0.200 nan 4.320 nan 0.000 0.216 97 A C 2.139 179.705 177.584 -0.031 0.000 1.176 97 A CA 2.500 54.530 52.037 -0.011 0.000 0.628 97 A CB 0.012 19.020 19.000 0.013 0.000 0.816 97 A HN -0.492 7.574 8.150 0.003 0.086 0.444 98 M N -2.509 117.052 119.600 -0.064 0.000 2.299 98 M HA -0.128 nan 4.480 nan 0.000 0.264 98 M C 1.762 177.990 176.300 -0.119 0.000 1.095 98 M CA 3.119 58.371 55.300 -0.080 0.000 1.165 98 M CB 0.855 33.403 32.600 -0.086 0.000 1.349 98 M HN -0.351 7.899 8.290 -0.066 0.000 0.446 99 K N -1.628 118.638 120.400 -0.224 0.000 2.994 99 K HA 0.169 nan 4.320 nan 0.000 0.231 99 K C 0.093 176.594 176.600 -0.165 0.000 1.174 99 K CA -1.336 54.812 56.287 -0.232 0.000 1.221 99 K CB -1.866 30.385 32.500 -0.415 0.000 1.166 99 K HN -0.350 7.723 8.250 -0.295 0.000 0.453 100 G N -0.991 107.747 108.800 -0.103 0.000 3.008 100 G HA2 0.193 nan 3.960 nan 0.000 0.181 100 G HA3 0.193 nan 3.960 nan 0.000 0.181 100 G C -0.995 173.879 174.900 -0.043 0.000 1.309 100 G CA -1.280 43.782 45.100 -0.064 0.000 1.009 100 G HN -0.348 7.815 8.290 -0.091 0.072 0.584 101 L N 2.375 123.581 121.223 -0.028 0.000 2.342 101 L HA -0.082 nan 4.340 nan 0.000 0.285 101 L C 0.164 177.023 176.870 -0.018 0.000 1.095 101 L CA 0.454 55.282 54.840 -0.020 0.000 0.843 101 L CB -0.685 41.365 42.059 -0.014 0.000 1.201 101 L HN 0.126 8.341 8.230 -0.025 0.000 0.445 102 G N 4.398 113.188 108.800 -0.016 0.000 2.548 102 G HA2 -0.141 nan 3.960 nan 0.000 0.208 102 G HA3 -0.141 nan 3.960 nan 0.000 0.208 102 G C -2.006 172.888 174.900 -0.009 0.000 1.308 102 G CA -0.798 44.295 45.100 -0.011 0.000 0.924 102 G HN -0.154 8.125 8.290 -0.019 0.000 0.540 103 T N 1.556 116.110 114.554 0.001 0.000 2.916 103 T HA 0.250 nan 4.350 nan 0.000 0.298 103 T C -1.594 173.117 174.700 0.019 0.000 1.031 103 T CA -0.147 61.961 62.100 0.014 0.000 0.993 103 T CB 2.805 71.699 68.868 0.043 0.000 1.045 103 T HN 0.111 8.351 8.240 -0.000 0.000 0.454 104 D N 5.054 125.469 120.400 0.024 0.000 2.494 104 D HA 0.234 nan 4.640 nan 0.000 0.217 104 D C 0.326 176.664 176.300 0.064 0.000 1.153 104 D CA -2.386 51.634 54.000 0.032 0.000 0.954 104 D CB 0.311 41.128 40.800 0.029 0.000 1.034 104 D HN 0.100 8.363 8.370 0.017 0.117 0.518 105 E N 4.608 124.847 120.200 0.064 0.000 2.147 105 E HA -0.459 nan 4.350 nan 0.000 0.199 105 E C 1.877 178.557 176.600 0.133 0.000 1.005 105 E CA 3.689 60.152 56.400 0.105 0.000 0.810 105 E CB -0.133 29.541 29.700 -0.044 0.000 0.736 105 E HN -0.217 8.128 8.360 0.032 0.033 0.460 106 N N -1.484 117.263 118.700 0.078 0.000 2.270 106 N HA -0.172 nan 4.740 nan 0.000 0.181 106 N C 1.547 177.128 175.510 0.119 0.000 1.016 106 N CA 2.207 55.312 53.050 0.093 0.000 0.870 106 N CB 0.156 38.679 38.487 0.060 0.000 0.979 106 N HN -0.436 8.030 8.380 0.050 -0.056 0.431 107 A N 0.957 123.835 122.820 0.098 0.000 1.898 107 A HA -0.185 nan 4.320 nan 0.000 0.216 107 A C 1.907 179.549 177.584 0.096 0.000 1.181 107 A CA 2.817 54.908 52.037 0.090 0.000 0.620 107 A CB -0.715 18.316 19.000 0.053 0.000 0.819 107 A HN -0.708 7.560 8.150 0.080 -0.070 0.442 108 L N -2.210 119.072 121.223 0.099 0.000 2.046 108 L HA -0.440 nan 4.340 nan 0.000 0.208 108 L C 2.212 179.137 176.870 0.092 0.000 1.077 108 L CA 3.152 58.036 54.840 0.075 0.000 0.747 108 L CB -0.326 41.781 42.059 0.080 0.000 0.896 108 L HN -0.657 7.638 8.230 0.108 0.000 0.432 109 I N -0.694 119.975 120.570 0.165 0.000 2.233 109 I HA -0.579 nan 4.170 nan 0.000 0.243 109 I C 1.934 178.130 176.117 0.131 0.000 1.093 109 I CA 4.262 65.653 61.300 0.151 0.000 1.380 109 I CB -0.368 37.751 38.000 0.197 0.000 1.067 109 I HN -0.477 7.855 8.210 0.203 0.000 0.413 110 D N 0.249 120.772 120.400 0.205 0.000 2.172 110 D HA -0.351 nan 4.640 nan 0.000 0.196 110 D C 2.565 179.005 176.300 0.233 0.000 0.999 110 D CA 3.720 57.891 54.000 0.286 0.000 0.856 110 D CB -0.482 40.517 40.800 0.332 0.000 0.934 110 D HN -0.433 8.064 8.370 0.211 0.000 0.453 111 I N -2.097 118.561 120.570 0.146 0.000 2.429 111 I HA -0.227 nan 4.170 nan 0.000 0.247 111 I C 1.927 178.080 176.117 0.061 0.000 1.099 111 I CA 3.369 64.734 61.300 0.108 0.000 1.422 111 I CB 0.569 38.607 38.000 0.063 0.000 1.112 111 I HN -0.487 7.787 8.210 0.126 0.011 0.430 112 L N -2.092 119.143 121.223 0.019 0.000 2.307 112 L HA -0.007 nan 4.340 nan 0.000 0.211 112 L C 1.714 178.568 176.870 -0.026 0.000 1.099 112 L CA 2.353 57.178 54.840 -0.025 0.000 0.816 112 L CB 0.629 42.645 42.059 -0.071 0.000 0.952 112 L HN -0.356 7.889 8.230 0.026 0.000 0.455 113 C N -3.228 116.060 119.300 -0.020 0.000 2.618 113 C HA 0.026 nan 4.460 nan 0.000 0.264 113 C C 0.144 175.105 174.990 -0.048 0.000 1.334 113 C CA 1.879 60.872 59.018 -0.042 0.000 1.731 113 C CB -1.121 26.583 27.740 -0.060 0.000 1.852 113 C HN -0.386 7.843 8.230 -0.002 0.000 0.566 114 T N -5.603 108.939 114.554 -0.020 0.000 3.040 114 T HA 0.083 nan 4.350 nan 0.000 0.266 114 T C -0.024 174.737 174.700 0.103 0.000 1.005 114 T CA -0.381 61.724 62.100 0.008 0.000 0.906 114 T CB 0.484 69.335 68.868 -0.028 0.000 1.082 114 T HN -0.299 7.900 8.240 0.013 0.049 0.531 115 Q N 1.401 121.235 119.800 0.056 0.000 2.221 115 Q HA 0.267 nan 4.340 nan 0.000 0.242 115 Q C -0.270 175.693 176.000 -0.063 0.000 0.940 115 Q CA -1.400 54.413 55.803 0.018 0.000 0.896 115 Q CB 1.836 30.580 28.738 0.009 0.000 1.226 115 Q HN -0.402 7.821 8.270 0.034 0.068 0.463 116 S N 1.574 117.226 115.700 -0.081 0.000 2.713 116 S HA 0.185 nan 4.470 nan 0.000 0.277 116 S C 0.499 175.028 174.600 -0.118 0.000 1.168 116 S CA -1.306 56.812 58.200 -0.136 0.000 0.994 116 S CB 2.660 65.791 63.200 -0.115 0.000 1.054 116 S HN -0.060 8.457 8.310 -0.042 -0.233 0.555 117 N N 2.117 120.748 118.700 -0.115 0.000 2.084 117 N HA -0.313 nan 4.740 nan 0.000 0.190 117 N C 2.079 177.536 175.510 -0.089 0.000 1.030 117 N CA 3.335 56.306 53.050 -0.132 0.000 0.849 117 N CB -0.428 38.041 38.487 -0.029 0.000 1.012 117 N HN 0.182 8.786 8.380 -0.119 -0.295 0.423 118 A N -0.631 122.202 122.820 0.021 0.000 1.930 118 A HA -0.216 nan 4.320 nan 0.000 0.217 118 A C 2.316 179.932 177.584 0.054 0.000 1.175 118 A CA 2.863 54.953 52.037 0.088 0.000 0.627 118 A CB -0.783 18.249 19.000 0.053 0.000 0.815 118 A HN -0.135 8.002 8.150 -0.006 0.010 0.443 119 Q N -1.240 118.564 119.800 0.006 0.000 2.079 119 Q HA -0.312 nan 4.340 nan 0.000 0.200 119 Q C 2.533 178.530 176.000 -0.004 0.000 0.974 119 Q CA 2.784 58.596 55.803 0.014 0.000 0.840 119 Q CB -0.021 28.724 28.738 0.012 0.000 0.898 119 Q HN -0.779 7.482 8.270 -0.015 0.000 0.430 120 I N 0.418 120.939 120.570 -0.081 0.000 2.208 120 I HA -0.489 nan 4.170 nan 0.000 0.245 120 I C 2.084 178.143 176.117 -0.096 0.000 1.097 120 I CA 3.286 64.508 61.300 -0.130 0.000 1.363 120 I CB -0.939 36.913 38.000 -0.246 0.000 1.051 120 I HN 0.105 8.250 8.210 -0.109 0.000 0.413 121 H N -1.640 117.432 119.070 0.003 0.000 2.423 121 H HA -0.195 nan 4.556 nan 0.000 0.297 121 H C 2.215 177.556 175.328 0.021 0.000 1.075 121 H CA 3.624 59.676 56.048 0.008 0.000 1.342 121 H CB -0.515 29.248 29.762 0.002 0.000 1.395 121 H HN -0.053 8.132 8.280 -0.145 0.009 0.530 122 A N -0.308 122.590 122.820 0.129 0.000 1.898 122 A HA -0.152 nan 4.320 nan 0.000 0.214 122 A C 1.894 179.533 177.584 0.091 0.000 1.183 122 A CA 2.781 54.875 52.037 0.094 0.000 0.622 122 A CB -0.521 18.523 19.000 0.073 0.000 0.824 122 A HN -0.726 7.377 8.150 0.109 0.112 0.444 123 I N -1.176 119.442 120.570 0.080 0.000 2.226 123 I HA -0.659 nan 4.170 nan 0.000 0.245 123 I C 2.042 178.233 176.117 0.122 0.000 1.100 123 I CA 4.367 65.725 61.300 0.096 0.000 1.374 123 I CB -0.318 37.720 38.000 0.064 0.000 1.057 123 I HN 0.200 8.447 8.210 0.061 0.000 0.413 124 K N -0.715 119.737 120.400 0.088 0.000 2.032 124 K HA -0.428 nan 4.320 nan 0.000 0.209 124 K C 2.150 178.847 176.600 0.161 0.000 1.048 124 K CA 3.840 60.188 56.287 0.101 0.000 0.927 124 K CB -0.290 32.258 32.500 0.079 0.000 0.712 124 K HN 0.096 8.382 8.250 0.060 0.000 0.441 125 A N -1.562 121.336 122.820 0.130 0.000 1.873 125 A HA -0.173 nan 4.320 nan 0.000 0.215 125 A C 1.980 179.625 177.584 0.102 0.000 1.186 125 A CA 2.883 54.984 52.037 0.106 0.000 0.616 125 A CB -0.850 18.196 19.000 0.076 0.000 0.823 125 A HN -0.583 7.639 8.150 0.120 0.000 0.442 126 A N -1.392 121.488 122.820 0.099 0.000 1.940 126 A HA -0.285 nan 4.320 nan 0.000 0.219 126 A C 1.636 179.257 177.584 0.062 0.000 1.176 126 A CA 2.866 54.939 52.037 0.060 0.000 0.631 126 A CB -0.785 18.258 19.000 0.072 0.000 0.814 126 A HN 0.016 8.229 8.150 0.105 0.000 0.446 127 F N -0.135 119.838 119.950 0.039 0.000 2.075 127 F HA -0.450 nan 4.527 nan 0.000 0.297 127 F C 1.269 177.122 175.800 0.088 0.000 1.113 127 F CA 3.805 61.877 58.000 0.120 0.000 1.218 127 F CB 0.356 39.458 39.000 0.169 0.000 0.984 127 F HN -0.427 8.070 8.300 0.327 0.000 0.472 128 K N -0.674 119.905 120.400 0.298 0.000 2.103 128 K HA -0.377 nan 4.320 nan 0.000 0.207 128 K C 2.473 179.077 176.600 0.007 0.000 1.048 128 K CA 2.501 58.895 56.287 0.177 0.000 0.930 128 K CB -0.691 31.912 32.500 0.171 0.000 0.716 128 K HN -0.575 7.892 8.250 0.361 0.000 0.444 129 L N -0.813 120.387 121.223 -0.037 0.000 1.994 129 L HA -0.289 nan 4.340 nan 0.000 0.208 129 L C 1.826 178.563 176.870 -0.223 0.000 1.071 129 L CA 3.251 58.031 54.840 -0.099 0.000 0.745 129 L CB 0.094 42.105 42.059 -0.080 0.000 0.892 129 L HN -0.440 7.791 8.230 0.010 0.005 0.431 130 L N -3.377 117.610 121.223 -0.394 0.000 2.093 130 L HA -0.335 nan 4.340 nan 0.000 0.208 130 L C 1.349 177.702 176.870 -0.862 0.000 1.085 130 L CA 2.628 57.033 54.840 -0.724 0.000 0.755 130 L CB 0.559 41.891 42.059 -1.212 0.000 0.904 130 L HN -0.328 7.701 8.230 -0.335 0.000 0.435 131 Y N -6.846 113.229 120.300 -0.374 0.000 2.527 131 Y HA 0.149 nan 4.550 nan 0.000 0.247 131 Y C 0.010 175.783 175.900 -0.212 0.000 1.138 131 Y CA -1.282 56.569 58.100 -0.415 0.000 1.228 131 Y CB 0.588 38.548 38.460 -0.832 0.000 1.252 131 Y HN -0.135 7.821 8.280 -0.496 0.027 0.531 132 K N -1.158 119.219 120.400 -0.037 0.000 3.580 132 K HA -0.422 nan 4.320 nan 0.000 0.288 132 K C -1.089 175.567 176.600 0.092 0.000 1.160 132 K CA 1.874 58.174 56.287 0.023 0.000 1.053 132 K CB -1.379 31.128 32.500 0.013 0.000 1.362 132 K HN 0.033 8.151 8.250 -0.105 0.069 0.436 133 E N -0.994 119.302 120.200 0.160 0.000 2.280 133 E HA 0.026 nan 4.350 nan 0.000 0.261 133 E C -0.933 175.892 176.600 0.376 0.000 1.088 133 E CA -0.980 55.568 56.400 0.246 0.000 0.915 133 E CB 1.336 31.208 29.700 0.287 0.000 1.141 133 E HN -0.620 7.715 8.360 0.140 0.109 0.433 134 D N 0.362 120.924 120.400 0.270 0.000 2.280 134 D HA 0.010 nan 4.640 nan 0.000 0.243 134 D C 0.570 176.916 176.300 0.077 0.000 1.129 134 D CA -0.540 53.575 54.000 0.191 0.000 0.848 134 D CB 1.321 42.179 40.800 0.098 0.000 1.107 134 D HN 0.086 8.579 8.370 0.205 0.000 0.471 135 L N 6.850 127.994 121.223 -0.131 0.000 2.079 135 L HA -0.289 nan 4.340 nan 0.000 0.210 135 L C 0.716 177.400 176.870 -0.309 0.000 1.081 135 L CA 2.974 57.457 54.840 -0.595 0.000 0.752 135 L CB 0.308 41.947 42.059 -0.700 0.000 0.896 135 L HN 0.648 8.889 8.230 0.019 0.000 0.433 136 E N -1.859 118.247 120.200 -0.157 0.000 2.072 136 E HA -0.404 nan 4.350 nan 0.000 0.190 136 E C 1.665 178.212 176.600 -0.090 0.000 0.982 136 E CA 3.236 59.565 56.400 -0.118 0.000 0.803 136 E CB -0.328 29.330 29.700 -0.070 0.000 0.755 136 E HN -0.507 7.921 8.360 -0.102 -0.129 0.453 137 K N -0.607 119.763 120.400 -0.050 0.000 2.103 137 K HA -0.317 nan 4.320 nan 0.000 0.207 137 K C 2.453 179.036 176.600 -0.029 0.000 1.048 137 K CA 3.230 59.504 56.287 -0.022 0.000 0.930 137 K CB -0.162 32.347 32.500 0.014 0.000 0.716 137 K HN -0.600 7.629 8.250 -0.035 0.000 0.444 138 E N -1.214 118.957 120.200 -0.048 0.000 2.158 138 E HA -0.211 nan 4.350 nan 0.000 0.191 138 E C 2.658 179.204 176.600 -0.090 0.000 0.982 138 E CA 2.617 58.990 56.400 -0.044 0.000 0.823 138 E CB -0.189 29.499 29.700 -0.019 0.000 0.766 138 E HN -0.356 7.866 8.360 -0.069 0.096 0.468 139 I N 0.971 121.456 120.570 -0.142 0.000 2.252 139 I HA -0.330 nan 4.170 nan 0.000 0.245 139 I C 2.466 178.521 176.117 -0.103 0.000 1.102 139 I CA 2.825 64.038 61.300 -0.145 0.000 1.385 139 I CB -0.579 37.308 38.000 -0.188 0.000 1.064 139 I HN 0.250 8.356 8.210 -0.173 0.000 0.414 140 I N 0.078 120.597 120.570 -0.084 0.000 2.567 140 I HA -0.442 nan 4.170 nan 0.000 0.257 140 I C 1.161 177.257 176.117 -0.036 0.000 1.184 140 I CA 3.684 64.950 61.300 -0.057 0.000 1.451 140 I CB -0.383 37.589 38.000 -0.047 0.000 1.089 140 I HN 0.399 8.555 8.210 -0.089 0.000 0.441 141 S N 0.120 115.801 115.700 -0.032 0.000 2.388 141 S HA -0.105 nan 4.470 nan 0.000 0.223 141 S C 1.155 175.744 174.600 -0.017 0.000 1.034 141 S CA 2.886 61.075 58.200 -0.018 0.000 0.963 141 S CB 0.426 63.620 63.200 -0.010 0.000 0.827 141 S HN -0.563 7.578 8.310 -0.040 0.144 0.481 142 E N -2.282 117.901 120.200 -0.028 0.000 2.479 142 E HA 0.109 nan 4.350 nan 0.000 0.193 142 E C 0.087 176.688 176.600 0.001 0.000 1.049 142 E CA 0.474 56.864 56.400 -0.018 0.000 0.870 142 E CB 0.767 30.448 29.700 -0.032 0.000 0.944 142 E HN -0.409 7.926 8.360 -0.041 0.000 0.492 143 T N -3.239 111.313 114.554 -0.003 0.000 2.906 143 T HA 0.230 nan 4.350 nan 0.000 0.295 143 T C -1.847 172.875 174.700 0.037 0.000 1.075 143 T CA -2.327 59.796 62.100 0.039 0.000 1.005 143 T CB 2.453 71.316 68.868 -0.009 0.000 1.136 143 T HN -0.591 7.591 8.240 -0.023 0.044 0.498 144 S N 2.207 117.953 115.700 0.077 0.000 2.632 144 S HA 0.315 nan 4.470 nan 0.000 0.289 144 S C 0.184 174.834 174.600 0.083 0.000 1.115 144 S CA -0.603 57.631 58.200 0.056 0.000 0.889 144 S CB 2.878 66.104 63.200 0.043 0.000 1.116 144 S HN 0.043 8.432 8.310 0.130 0.000 0.486 145 G N 1.728 110.563 108.800 0.057 0.000 2.562 145 G HA2 -0.496 nan 3.960 nan 0.000 0.250 145 G HA3 -0.496 nan 3.960 nan 0.000 0.250 145 G C 0.305 175.255 174.900 0.083 0.000 1.269 145 G CA 0.438 45.577 45.100 0.064 0.000 0.919 145 G HN 0.282 8.594 8.290 0.037 0.000 0.574 146 N N 1.206 119.966 118.700 0.100 0.000 2.137 146 N HA -0.221 nan 4.740 nan 0.000 0.190 146 N C 1.955 177.557 175.510 0.153 0.000 1.017 146 N CA 2.596 55.715 53.050 0.116 0.000 0.859 146 N CB -0.284 38.285 38.487 0.136 0.000 1.002 146 N HN 0.212 8.647 8.380 0.092 0.000 0.428 147 F N 0.247 120.191 119.950 -0.010 0.000 2.134 147 F HA -0.312 nan 4.527 nan 0.000 0.299 147 F C 1.514 177.297 175.800 -0.027 0.000 1.097 147 F CA 2.809 60.793 58.000 -0.027 0.000 1.264 147 F CB -0.184 38.801 39.000 -0.026 0.000 1.001 147 F HN -0.252 8.215 8.300 0.277 0.000 0.479 148 Q N -0.886 118.909 119.800 -0.008 0.000 2.084 148 Q HA -0.397 nan 4.340 nan 0.000 0.202 148 Q C 2.341 178.266 176.000 -0.125 0.000 0.978 148 Q CA 3.756 59.477 55.803 -0.137 0.000 0.844 148 Q CB -0.338 28.372 28.738 -0.046 0.000 0.898 148 Q HN -0.453 7.813 8.270 0.125 0.079 0.426 149 R N -1.448 119.022 120.500 -0.050 0.000 2.115 149 R HA -0.283 nan 4.340 nan 0.000 0.230 149 R C 2.492 178.757 176.300 -0.059 0.000 1.111 149 R CA 3.224 59.301 56.100 -0.039 0.000 0.976 149 R CB -0.209 30.093 30.300 0.004 0.000 0.870 149 R HN -0.321 7.943 8.270 -0.004 0.004 0.445 150 L N 0.380 121.562 121.223 -0.069 0.000 2.141 150 L HA -0.211 nan 4.340 nan 0.000 0.209 150 L C 1.211 177.991 176.870 -0.150 0.000 1.094 150 L CA 3.147 57.939 54.840 -0.080 0.000 0.763 150 L CB -0.155 41.883 42.059 -0.035 0.000 0.908 150 L HN -0.472 7.660 8.230 -0.038 0.075 0.437 151 L N -1.777 119.287 121.223 -0.265 0.000 2.131 151 L HA -0.309 nan 4.340 nan 0.000 0.206 151 L C 2.012 178.769 176.870 -0.188 0.000 1.087 151 L CA 3.204 57.872 54.840 -0.287 0.000 0.767 151 L CB -0.430 41.353 42.059 -0.461 0.000 0.917 151 L HN -0.397 7.540 8.230 -0.320 0.101 0.441 152 V N 0.285 120.106 119.914 -0.155 0.000 2.343 152 V HA -0.547 nan 4.120 nan 0.000 0.247 152 V C 2.006 178.051 176.094 -0.082 0.000 1.051 152 V CA 4.340 66.576 62.300 -0.106 0.000 1.036 152 V CB -1.078 30.698 31.823 -0.078 0.000 0.654 152 V HN 0.418 8.509 8.190 -0.165 0.000 0.451 153 S N -0.982 114.676 115.700 -0.070 0.000 2.365 153 S HA -0.360 nan 4.470 nan 0.000 0.225 153 S C 2.567 177.130 174.600 -0.062 0.000 1.039 153 S CA 3.470 61.638 58.200 -0.052 0.000 1.033 153 S CB -0.157 63.021 63.200 -0.037 0.000 0.887 153 S HN -0.291 7.976 8.310 -0.072 0.000 0.447 154 M N 1.155 120.706 119.600 -0.081 0.000 2.117 154 M HA -0.215 nan 4.480 nan 0.000 0.262 154 M C 2.267 178.502 176.300 -0.109 0.000 1.065 154 M CA 1.708 56.956 55.300 -0.087 0.000 1.114 154 M CB -0.657 31.888 32.600 -0.093 0.000 1.361 154 M HN -0.504 7.730 8.290 -0.094 0.000 0.408 155 L N -3.437 117.718 121.223 -0.112 0.000 2.549 155 L HA -0.334 nan 4.340 nan 0.000 0.230 155 L C 1.655 178.468 176.870 -0.096 0.000 1.162 155 L CA 1.973 56.745 54.840 -0.114 0.000 0.834 155 L CB -1.512 40.482 42.059 -0.108 0.000 0.947 155 L HN -0.027 8.134 8.230 -0.114 0.000 0.452 156 Q N -1.936 117.819 119.800 -0.075 0.000 2.331 156 Q HA -0.080 nan 4.340 nan 0.000 0.203 156 Q C 1.428 177.413 176.000 -0.025 0.000 0.944 156 Q CA -0.220 55.569 55.803 -0.024 0.000 0.892 156 Q CB 0.028 28.761 28.738 -0.008 0.000 0.983 156 Q HN -0.613 7.439 8.270 -0.076 0.173 0.482 157 G N -0.623 108.085 108.800 -0.155 0.000 2.298 157 G HA2 -0.277 nan 3.960 nan 0.000 0.287 157 G HA3 -0.277 nan 3.960 nan 0.000 0.287 157 G C -0.079 174.813 174.900 -0.014 0.000 1.075 157 G CA 0.473 45.428 45.100 -0.242 0.000 0.960 157 G HN -0.508 7.658 8.290 -0.154 0.032 0.502 158 G N -2.270 106.520 108.800 -0.017 0.000 3.993 158 G HA2 0.113 nan 3.960 nan 0.000 0.294 158 G HA3 0.113 nan 3.960 nan 0.000 0.294 158 G C -1.070 173.829 174.900 -0.001 0.000 1.043 158 G CA -1.108 43.999 45.100 0.011 0.000 0.839 158 G HN 0.276 8.542 8.290 -0.041 0.000 0.516 159 R N 0.672 121.163 120.500 -0.016 0.000 2.491 159 R HA -0.127 nan 4.340 nan 0.000 0.283 159 R C 0.115 176.409 176.300 -0.009 0.000 1.072 159 R CA 0.270 56.362 56.100 -0.013 0.000 1.048 159 R CB 0.676 30.957 30.300 -0.031 0.000 0.983 159 R HN -0.892 7.589 8.270 -0.030 -0.229 0.450 160 K N 8.855 129.255 120.400 -0.000 0.000 2.449 160 K HA -0.050 nan 4.320 nan 0.000 0.237 160 K C 0.204 176.802 176.600 -0.004 0.000 1.265 160 K CA -0.296 55.992 56.287 0.001 0.000 1.193 160 K CB -0.896 31.608 32.500 0.006 0.000 1.515 160 K HN 0.447 8.700 8.250 0.006 0.000 0.259 161 E N 1.868 122.055 120.200 -0.021 0.000 2.333 161 E HA -0.325 nan 4.350 nan 0.000 0.200 161 E C -0.113 176.474 176.600 -0.021 0.000 1.010 161 E CA 2.533 58.910 56.400 -0.038 0.000 0.841 161 E CB -0.280 29.383 29.700 -0.062 0.000 0.757 161 E HN 0.002 8.290 8.360 -0.024 0.057 0.508 162 D N -6.302 114.092 120.400 -0.009 0.000 2.363 162 D HA 0.047 nan 4.640 nan 0.000 0.214 162 D C -0.631 175.671 176.300 0.004 0.000 1.093 162 D CA -0.736 53.262 54.000 -0.004 0.000 0.837 162 D CB -0.436 40.363 40.800 -0.002 0.000 0.948 162 D HN -0.300 8.017 8.370 -0.007 0.049 0.507 163 E N 1.968 122.173 120.200 0.008 0.000 2.324 163 E HA 0.188 nan 4.350 nan 0.000 0.271 163 E C -1.885 174.725 176.600 0.016 0.000 1.028 163 E CA -1.796 54.614 56.400 0.017 0.000 0.890 163 E CB 0.491 30.204 29.700 0.022 0.000 1.004 163 E HN -0.300 7.889 8.360 0.005 0.174 0.431 164 P HA 0.099 nan 4.420 nan 0.000 0.284 164 P C -1.577 175.727 177.300 0.007 0.000 1.258 164 P CA -0.818 62.286 63.100 0.008 0.000 0.824 164 P CB 1.090 32.792 31.700 0.003 0.000 1.038 165 V N -0.226 119.686 119.914 -0.004 0.000 2.493 165 V HA -0.157 nan 4.120 nan 0.000 0.292 165 V C -0.487 175.592 176.094 -0.025 0.000 1.016 165 V CA 0.779 63.073 62.300 -0.010 0.000 1.097 165 V CB -0.697 31.116 31.823 -0.016 0.000 0.947 165 V HN 0.124 8.310 8.190 -0.007 0.000 0.479 166 N N 6.549 125.229 118.700 -0.034 0.000 2.577 166 N HA 0.101 nan 4.740 nan 0.000 0.275 166 N C -0.246 175.212 175.510 -0.086 0.000 1.091 166 N CA -0.277 52.713 53.050 -0.101 0.000 0.843 166 N CB 2.799 41.174 38.487 -0.187 0.000 1.295 166 N HN -0.007 8.519 8.380 -0.010 -0.152 0.530 167 A N 7.217 130.000 122.820 -0.061 0.000 1.933 167 A HA -0.252 nan 4.320 nan 0.000 0.218 167 A C 1.304 178.868 177.584 -0.032 0.000 1.175 167 A CA 3.254 55.279 52.037 -0.020 0.000 0.628 167 A CB -0.509 18.491 19.000 0.000 0.000 0.814 167 A HN 0.769 8.884 8.150 -0.059 0.000 0.444 168 A N -0.979 121.784 122.820 -0.095 0.000 1.917 168 A HA -0.236 nan 4.320 nan 0.000 0.219 168 A C 2.390 180.001 177.584 0.044 0.000 1.182 168 A CA 2.960 54.963 52.037 -0.057 0.000 0.633 168 A CB -0.944 17.989 19.000 -0.111 0.000 0.819 168 A HN 0.405 8.472 8.150 -0.137 0.000 0.448 169 H N -2.165 116.910 119.070 0.009 0.000 2.403 169 H HA -0.064 nan 4.556 nan 0.000 0.298 169 H C 2.377 177.711 175.328 0.009 0.000 1.059 169 H CA 0.439 56.492 56.048 0.007 0.000 1.363 169 H CB -0.420 29.343 29.762 0.003 0.000 1.410 169 H HN -0.110 8.310 8.280 -0.246 -0.288 0.528 170 A N -0.546 122.340 122.820 0.111 0.000 1.948 170 A HA -0.401 nan 4.320 nan 0.000 0.220 170 A C 1.831 179.462 177.584 0.078 0.000 1.177 170 A CA 3.319 55.399 52.037 0.072 0.000 0.636 170 A CB -0.964 18.068 19.000 0.054 0.000 0.815 170 A HN 0.408 8.620 8.150 0.074 -0.018 0.449 171 A N -2.198 120.665 122.820 0.072 0.000 1.873 171 A HA -0.298 nan 4.320 nan 0.000 0.215 171 A C 2.284 179.905 177.584 0.063 0.000 1.186 171 A CA 3.030 55.102 52.037 0.058 0.000 0.616 171 A CB -0.760 18.263 19.000 0.037 0.000 0.823 171 A HN 0.089 8.279 8.150 0.064 -0.001 0.442 172 E N -0.990 119.257 120.200 0.077 0.000 2.085 172 E HA -0.443 nan 4.350 nan 0.000 0.194 172 E C 2.600 179.234 176.600 0.056 0.000 0.994 172 E CA 3.385 59.824 56.400 0.066 0.000 0.801 172 E CB -0.143 29.603 29.700 0.076 0.000 0.743 172 E HN -0.173 8.246 8.360 0.098 0.000 0.453 173 D N -0.862 119.572 120.400 0.058 0.000 2.162 173 D HA -0.133 nan 4.640 nan 0.000 0.203 173 D C 2.142 178.478 176.300 0.060 0.000 0.967 173 D CA 2.954 56.976 54.000 0.037 0.000 0.840 173 D CB -0.423 40.390 40.800 0.021 0.000 0.972 173 D HN 0.066 8.479 8.370 0.072 0.000 0.482 174 A N -0.249 122.635 122.820 0.107 0.000 1.908 174 A HA -0.266 nan 4.320 nan 0.000 0.218 174 A C 1.936 179.677 177.584 0.261 0.000 1.181 174 A CA 3.182 55.350 52.037 0.219 0.000 0.627 174 A CB -0.764 18.371 19.000 0.225 0.000 0.818 174 A HN 0.163 8.368 8.150 0.093 0.000 0.445 175 A N -2.644 120.261 122.820 0.141 0.000 1.933 175 A HA -0.286 nan 4.320 nan 0.000 0.218 175 A C 1.644 179.327 177.584 0.165 0.000 1.175 175 A CA 2.876 54.991 52.037 0.130 0.000 0.628 175 A CB -0.753 18.281 19.000 0.057 0.000 0.814 175 A HN 0.057 8.267 8.150 0.100 0.000 0.444 176 A N -1.063 121.816 122.820 0.099 0.000 1.898 176 A HA -0.246 nan 4.320 nan 0.000 0.216 176 A C 2.269 179.859 177.584 0.011 0.000 1.181 176 A CA 2.818 54.885 52.037 0.051 0.000 0.620 176 A CB -0.722 18.285 19.000 0.011 0.000 0.819 176 A HN -0.540 7.539 8.150 0.080 0.119 0.442 177 I N -0.996 119.554 120.570 -0.032 0.000 2.252 177 I HA -0.572 nan 4.170 nan 0.000 0.245 177 I C 1.128 177.248 176.117 0.005 0.000 1.102 177 I CA 4.158 65.306 61.300 -0.254 0.000 1.385 177 I CB -0.042 37.749 38.000 -0.348 0.000 1.064 177 I HN 0.079 8.300 8.210 0.018 0.000 0.414 178 Y N 0.105 120.534 120.300 0.214 0.000 2.081 178 Y HA -0.627 nan 4.550 nan 0.000 0.280 178 Y C 2.137 178.121 175.900 0.140 0.000 1.163 178 Y CA 4.409 62.672 58.100 0.271 0.000 1.135 178 Y CB -0.016 38.517 38.460 0.121 0.000 0.970 178 Y HN -0.024 8.468 8.280 0.465 0.067 0.498 179 Q N -2.260 117.633 119.800 0.154 0.000 2.181 179 Q HA -0.366 nan 4.340 nan 0.000 0.205 179 Q C 2.001 178.016 176.000 0.025 0.000 0.980 179 Q CA 2.526 58.372 55.803 0.071 0.000 0.862 179 Q CB -0.722 28.081 28.738 0.107 0.000 0.905 179 Q HN -0.139 8.291 8.270 0.266 0.000 0.429 180 A N -2.203 120.647 122.820 0.050 0.000 1.969 180 A HA -0.147 nan 4.320 nan 0.000 0.218 180 A C 1.179 178.884 177.584 0.201 0.000 1.169 180 A CA 2.106 54.217 52.037 0.123 0.000 0.635 180 A CB 0.237 19.320 19.000 0.139 0.000 0.810 180 A HN -0.213 7.859 8.150 0.035 0.099 0.445 181 G N -2.516 106.406 108.800 0.203 0.000 2.601 181 G HA2 0.010 nan 3.960 nan 0.000 0.214 181 G HA3 0.010 nan 3.960 nan 0.000 0.214 181 G C 1.057 175.916 174.900 -0.068 0.000 2.067 181 G CA 0.295 45.501 45.100 0.177 0.000 0.774 181 G HN -0.422 7.809 8.290 0.114 0.127 0.729 182 E N 2.525 122.616 120.200 -0.182 0.000 2.097 182 E HA -0.396 nan 4.350 nan 0.000 0.196 182 E C 3.124 179.515 176.600 -0.350 0.000 1.000 182 E CA 2.147 58.354 56.400 -0.320 0.000 0.804 182 E CB 0.116 29.487 29.700 -0.547 0.000 0.740 182 E HN 0.139 8.440 8.360 -0.100 0.000 0.454 183 G N -2.459 106.057 108.800 -0.473 0.000 3.135 183 G HA2 -0.180 nan 3.960 nan 0.000 0.208 183 G HA3 -0.180 nan 3.960 nan 0.000 0.208 183 G C -1.512 173.349 174.900 -0.065 0.000 1.212 183 G CA 0.267 45.254 45.100 -0.187 0.000 0.928 183 G HN -0.114 7.664 8.290 -0.668 0.111 0.500 184 Q N -3.432 116.323 119.800 -0.074 0.000 2.721 184 Q HA -0.005 nan 4.340 nan 0.000 0.282 184 Q C -1.299 174.667 176.000 -0.057 0.000 0.932 184 Q CA -1.056 54.721 55.803 -0.043 0.000 0.816 184 Q CB 1.454 30.176 28.738 -0.027 0.000 1.506 184 Q HN -0.285 7.809 8.270 -0.107 0.112 0.399 185 I N -0.071 120.471 120.570 -0.046 0.000 2.058 185 I HA -0.241 nan 4.170 nan 0.000 0.235 185 I C 0.896 176.969 176.117 -0.074 0.000 1.053 185 I CA 2.047 63.316 61.300 -0.053 0.000 1.313 185 I CB -0.513 37.464 38.000 -0.039 0.000 1.039 185 I HN 0.552 8.741 8.210 -0.034 0.000 0.396 186 G N -1.788 106.969 108.800 -0.071 0.000 2.394 186 G HA2 -0.114 nan 3.960 nan 0.000 0.256 186 G HA3 -0.114 nan 3.960 nan 0.000 0.256 186 G C -1.811 173.009 174.900 -0.134 0.000 1.504 186 G CA 0.013 45.054 45.100 -0.098 0.000 1.051 186 G HN 0.069 8.327 8.290 -0.053 0.000 0.550 187 T N -0.086 114.374 114.554 -0.155 0.000 2.991 187 T HA 0.148 nan 4.350 nan 0.000 0.303 187 T C -1.624 173.038 174.700 -0.063 0.000 1.015 187 T CA -0.853 61.131 62.100 -0.194 0.000 1.007 187 T CB 2.745 71.286 68.868 -0.544 0.000 1.034 187 T HN -0.324 7.837 8.240 -0.132 0.000 0.446 188 D N 4.891 125.335 120.400 0.073 0.000 2.365 188 D HA 0.121 nan 4.640 nan 0.000 0.237 188 D C 0.328 176.770 176.300 0.236 0.000 1.190 188 D CA -1.634 52.434 54.000 0.114 0.000 0.867 188 D CB 1.193 42.060 40.800 0.113 0.000 1.050 188 D HN 0.264 8.591 8.370 0.128 0.120 0.491 189 E N 5.993 126.312 120.200 0.198 0.000 2.107 189 E HA -0.259 nan 4.350 nan 0.000 0.191 189 E C 1.636 178.424 176.600 0.313 0.000 0.982 189 E CA 3.421 60.035 56.400 0.356 0.000 0.809 189 E CB 0.044 29.931 29.700 0.312 0.000 0.756 189 E HN 0.238 8.662 8.360 0.107 0.000 0.459 190 S N 0.358 116.171 115.700 0.188 0.000 2.381 190 S HA -0.408 nan 4.470 nan 0.000 0.230 190 S C 1.810 176.493 174.600 0.139 0.000 1.052 190 S CA 3.675 61.956 58.200 0.134 0.000 1.068 190 S CB -0.383 62.869 63.200 0.087 0.000 0.918 190 S HN -0.097 8.305 8.310 0.154 0.000 0.448 191 R N 0.778 121.368 120.500 0.149 0.000 2.096 191 R HA -0.220 nan 4.340 nan 0.000 0.235 191 R C 2.178 178.511 176.300 0.055 0.000 1.127 191 R CA 2.227 58.372 56.100 0.074 0.000 0.968 191 R CB -0.784 29.533 30.300 0.028 0.000 0.861 191 R HN -0.765 7.786 8.270 0.165 -0.183 0.440 192 F N -1.318 118.696 119.950 0.106 0.000 2.102 192 F HA -0.352 nan 4.527 nan 0.000 0.298 192 F C 2.272 178.079 175.800 0.013 0.000 1.105 192 F CA 3.920 61.967 58.000 0.078 0.000 1.239 192 F CB -0.512 38.579 39.000 0.152 0.000 0.991 192 F HN -0.512 8.071 8.300 0.611 0.083 0.474 193 N N -0.554 118.276 118.700 0.216 0.000 2.043 193 N HA -0.451 nan 4.740 nan 0.000 0.193 193 N C 1.897 177.443 175.510 0.061 0.000 1.037 193 N CA 3.707 56.816 53.050 0.099 0.000 0.851 193 N CB 0.044 38.583 38.487 0.087 0.000 1.027 193 N HN -0.190 8.367 8.380 0.297 0.000 0.422 194 A N -0.843 122.012 122.820 0.058 0.000 1.865 194 A HA -0.275 nan 4.320 nan 0.000 0.217 194 A C 2.137 179.730 177.584 0.015 0.000 1.191 194 A CA 3.335 55.389 52.037 0.029 0.000 0.623 194 A CB -0.551 18.464 19.000 0.024 0.000 0.826 194 A HN 0.167 8.365 8.150 0.081 0.000 0.444 195 V N -1.278 118.638 119.914 0.003 0.000 2.453 195 V HA -0.288 nan 4.120 nan 0.000 0.247 195 V C 2.090 178.190 176.094 0.010 0.000 1.048 195 V CA 4.085 66.379 62.300 -0.009 0.000 1.049 195 V CB -0.651 31.147 31.823 -0.042 0.000 0.672 195 V HN -0.427 7.763 8.190 0.001 0.000 0.457 196 L N -1.508 119.734 121.223 0.032 0.000 2.313 196 L HA -0.174 nan 4.340 nan 0.000 0.214 196 L C 1.417 178.316 176.870 0.047 0.000 1.119 196 L CA 2.152 57.022 54.840 0.051 0.000 0.809 196 L CB -0.811 41.286 42.059 0.064 0.000 0.933 196 L HN -0.356 7.895 8.230 0.035 0.000 0.449 197 A N -2.410 120.430 122.820 0.034 0.000 2.095 197 A HA 0.027 nan 4.320 nan 0.000 0.212 197 A C 1.018 178.618 177.584 0.027 0.000 1.162 197 A CA 2.714 54.768 52.037 0.029 0.000 0.753 197 A CB -0.015 18.992 19.000 0.012 0.000 0.840 197 A HN -0.092 8.054 8.150 0.030 0.022 0.468 198 T N -6.445 108.122 114.554 0.022 0.000 2.990 198 T HA 0.167 nan 4.350 nan 0.000 0.250 198 T C 0.637 175.350 174.700 0.021 0.000 1.041 198 T CA 0.257 62.366 62.100 0.016 0.000 1.010 198 T CB 0.835 69.707 68.868 0.007 0.000 1.003 198 T HN -0.582 7.669 8.240 0.019 0.000 0.499 199 R N 1.770 122.284 120.500 0.024 0.000 2.500 199 R HA 0.438 nan 4.340 nan 0.000 0.275 199 R C -0.113 176.215 176.300 0.047 0.000 1.051 199 R CA -2.881 53.229 56.100 0.018 0.000 1.088 199 R CB 0.624 30.917 30.300 -0.012 0.000 1.063 199 R HN -0.605 7.680 8.270 0.025 0.000 0.511 200 S N 0.703 116.427 115.700 0.040 0.000 2.580 200 S HA -0.084 nan 4.470 nan 0.000 0.266 200 S C 0.925 175.614 174.600 0.150 0.000 1.354 200 S CA -0.201 58.040 58.200 0.068 0.000 1.008 200 S CB 1.170 64.390 63.200 0.033 0.000 0.898 200 S HN -0.247 8.292 8.310 0.024 -0.214 0.555 201 Y N 1.893 122.161 120.300 -0.054 0.000 2.200 201 Y HA -0.128 nan 4.550 nan 0.000 0.290 201 Y C 0.013 175.877 175.900 -0.059 0.000 1.137 201 Y CA 4.149 62.212 58.100 -0.061 0.000 1.163 201 Y CB -3.000 35.441 38.460 -0.031 0.000 0.988 201 Y HN 0.701 9.119 8.280 0.231 0.000 0.518 202 P HA -0.295 nan 4.420 nan 0.000 0.215 202 P C 1.479 178.782 177.300 0.005 0.000 1.157 202 P CA 3.275 66.397 63.100 0.038 0.000 0.868 202 P CB -0.275 31.436 31.700 0.018 0.000 0.788 203 Q N -2.127 117.667 119.800 -0.009 0.000 2.124 203 Q HA -0.236 nan 4.340 nan 0.000 0.202 203 Q C 2.384 178.310 176.000 -0.125 0.000 0.977 203 Q CA 2.595 58.377 55.803 -0.034 0.000 0.850 203 Q CB -0.580 28.152 28.738 -0.010 0.000 0.901 203 Q HN -0.521 7.756 8.270 0.012 0.000 0.429 204 L N -0.616 120.477 121.223 -0.216 0.000 2.083 204 L HA -0.436 nan 4.340 nan 0.000 0.209 204 L C 1.835 178.131 176.870 -0.958 0.000 1.083 204 L CA 3.112 57.610 54.840 -0.571 0.000 0.752 204 L CB -0.554 41.132 42.059 -0.622 0.000 0.899 204 L HN 0.012 8.085 8.230 -0.121 0.084 0.433 205 H N -0.488 118.226 119.070 -0.594 0.000 2.319 205 H HA -0.459 nan 4.556 nan 0.000 0.299 205 H C 2.363 177.587 175.328 -0.174 0.000 1.092 205 H CA 4.883 60.713 56.048 -0.362 0.000 1.302 205 H CB 0.250 29.921 29.762 -0.152 0.000 1.373 205 H HN -0.300 7.835 8.280 -0.243 0.000 0.497 206 Q N -0.875 118.938 119.800 0.022 0.000 2.124 206 Q HA -0.234 nan 4.340 nan 0.000 0.202 206 Q C 2.491 178.543 176.000 0.086 0.000 0.977 206 Q CA 2.377 58.229 55.803 0.082 0.000 0.850 206 Q CB -0.754 28.007 28.738 0.039 0.000 0.901 206 Q HN -0.590 7.675 8.270 -0.009 0.000 0.429 207 I N 0.277 120.822 120.570 -0.042 0.000 2.163 207 I HA -0.559 nan 4.170 nan 0.000 0.243 207 I C 1.812 178.038 176.117 0.183 0.000 1.085 207 I CA 4.200 65.510 61.300 0.018 0.000 1.347 207 I CB -0.277 37.674 38.000 -0.082 0.000 1.044 207 I HN -0.386 7.736 8.210 -0.146 0.000 0.408 208 F N -1.935 118.022 119.950 0.011 0.000 2.134 208 F HA -0.394 nan 4.527 nan 0.000 0.299 208 F C 2.272 178.132 175.800 0.099 0.000 1.097 208 F CA 1.407 59.405 58.000 -0.004 0.000 1.264 208 F CB -1.804 37.109 39.000 -0.145 0.000 1.001 208 F HN -0.322 7.857 8.300 -0.201 0.000 0.479 209 H N 0.413 119.601 119.070 0.198 0.000 2.290 209 H HA -0.415 nan 4.556 nan 0.000 0.298 209 H C 2.770 178.177 175.328 0.132 0.000 1.087 209 H CA 4.277 60.412 56.048 0.146 0.000 1.291 209 H CB 0.427 30.265 29.762 0.126 0.000 1.369 209 H HN -0.481 8.000 8.280 0.336 0.000 0.492 210 E N -1.245 118.994 120.200 0.065 0.000 2.085 210 E HA -0.394 nan 4.350 nan 0.000 0.194 210 E C 2.499 179.113 176.600 0.023 0.000 0.994 210 E CA 2.633 59.025 56.400 -0.014 0.000 0.801 210 E CB -0.700 29.043 29.700 0.073 0.000 0.743 210 E HN -0.209 8.208 8.360 0.202 0.064 0.453 211 Y N 1.363 121.667 120.300 0.008 0.000 2.128 211 Y HA -0.438 nan 4.550 nan 0.000 0.284 211 Y C 1.538 177.432 175.900 -0.011 0.000 1.154 211 Y CA 3.416 61.533 58.100 0.029 0.000 1.149 211 Y CB 0.187 38.707 38.460 0.099 0.000 0.976 211 Y HN 0.283 8.747 8.280 0.307 0.000 0.505 212 S N -2.446 113.315 115.700 0.102 0.000 2.447 212 S HA -0.247 nan 4.470 nan 0.000 0.233 212 S C 1.432 175.960 174.600 -0.120 0.000 1.006 212 S CA 2.988 61.189 58.200 0.001 0.000 0.957 212 S CB -0.539 62.693 63.200 0.053 0.000 0.773 212 S HN -0.174 8.243 8.310 0.178 0.000 0.507 213 K N 0.076 120.371 120.400 -0.176 0.000 2.305 213 K HA -0.061 nan 4.320 nan 0.000 0.199 213 K C 1.115 177.587 176.600 -0.213 0.000 1.047 213 K CA 1.616 57.792 56.287 -0.184 0.000 0.976 213 K CB 0.615 32.993 32.500 -0.204 0.000 0.765 213 K HN -0.532 7.470 8.250 -0.178 0.141 0.474 214 I N -6.818 113.571 120.570 -0.302 0.000 3.645 214 I HA 0.087 nan 4.170 nan 0.000 0.300 214 I C 0.266 176.052 176.117 -0.552 0.000 1.260 214 I CA 0.155 61.197 61.300 -0.430 0.000 1.365 214 I CB 0.982 38.666 38.000 -0.527 0.000 1.077 214 I HN -0.494 7.419 8.210 -0.300 0.117 0.439 215 S N -0.143 115.272 115.700 -0.476 0.000 2.638 215 S HA 0.198 nan 4.470 nan 0.000 0.302 215 S C -0.303 174.211 174.600 -0.144 0.000 1.096 215 S CA -1.802 56.215 58.200 -0.305 0.000 0.953 215 S CB 1.479 64.439 63.200 -0.401 0.000 1.107 215 S HN -0.447 7.619 8.310 -0.406 0.000 0.503 216 N N 0.477 119.153 118.700 -0.041 0.000 2.280 216 N HA 0.126 nan 4.740 nan 0.000 0.192 216 N C -0.494 175.033 175.510 0.029 0.000 1.109 216 N CA 0.202 53.245 53.050 -0.012 0.000 0.855 216 N CB 0.438 38.923 38.487 -0.002 0.000 0.974 216 N HN 0.425 8.809 8.380 0.007 0.000 0.482 217 K N 0.058 120.500 120.400 0.069 0.000 2.221 217 K HA 0.250 nan 4.320 nan 0.000 0.243 217 K C -0.508 176.202 176.600 0.183 0.000 0.968 217 K CA -0.941 55.415 56.287 0.115 0.000 0.846 217 K CB 2.785 35.370 32.500 0.142 0.000 1.141 217 K HN -0.464 7.756 8.250 0.060 0.066 0.434 218 T N -3.674 110.967 114.554 0.146 0.000 2.788 218 T HA 0.193 nan 4.350 nan 0.000 0.287 218 T C 1.354 176.153 174.700 0.165 0.000 1.007 218 T CA -1.548 60.643 62.100 0.152 0.000 1.005 218 T CB 1.485 70.377 68.868 0.040 0.000 1.012 218 T HN -0.219 8.283 8.240 0.096 -0.204 0.530 219 I N 0.902 121.467 120.570 -0.008 0.000 2.264 219 I HA -0.368 nan 4.170 nan 0.000 0.248 219 I C 1.357 177.360 176.117 -0.189 0.000 1.111 219 I CA 1.947 63.069 61.300 -0.296 0.000 1.382 219 I CB -0.170 37.465 38.000 -0.608 0.000 1.060 219 I HN 0.431 8.644 8.210 0.005 0.000 0.418 220 L N -2.299 118.811 121.223 -0.187 0.000 1.989 220 L HA -0.511 nan 4.340 nan 0.000 0.211 220 L C 2.128 178.973 176.870 -0.043 0.000 1.071 220 L CA 4.062 58.827 54.840 -0.126 0.000 0.749 220 L CB -0.524 41.469 42.059 -0.110 0.000 0.890 220 L HN -0.252 7.852 8.230 -0.210 0.000 0.431 221 Q N -1.633 118.165 119.800 -0.004 0.000 2.050 221 Q HA -0.446 nan 4.340 nan 0.000 0.202 221 Q C 2.485 178.517 176.000 0.054 0.000 0.980 221 Q CA 3.214 59.034 55.803 0.028 0.000 0.840 221 Q CB -0.172 28.596 28.738 0.049 0.000 0.898 221 Q HN -0.555 7.712 8.270 -0.004 0.000 0.424 222 A N -0.107 122.774 122.820 0.102 0.000 1.940 222 A HA -0.280 nan 4.320 nan 0.000 0.219 222 A C 2.098 179.745 177.584 0.104 0.000 1.176 222 A CA 3.068 55.192 52.037 0.144 0.000 0.631 222 A CB -0.805 18.349 19.000 0.257 0.000 0.814 222 A HN 0.230 8.384 8.150 0.113 0.064 0.446 223 I N -1.509 119.111 120.570 0.083 0.000 2.233 223 I HA -0.547 nan 4.170 nan 0.000 0.243 223 I C 1.944 178.113 176.117 0.087 0.000 1.093 223 I CA 4.254 65.617 61.300 0.105 0.000 1.380 223 I CB -0.266 37.719 38.000 -0.024 0.000 1.067 223 I HN 0.361 8.511 8.210 0.039 0.083 0.413 224 E N -0.945 119.270 120.200 0.025 0.000 2.171 224 E HA -0.383 nan 4.350 nan 0.000 0.197 224 E C 2.746 179.348 176.600 0.004 0.000 0.997 224 E CA 3.307 59.712 56.400 0.008 0.000 0.810 224 E CB -0.627 29.070 29.700 -0.004 0.000 0.738 224 E HN 0.250 8.508 8.360 0.009 0.108 0.467 225 N N -1.526 117.173 118.700 -0.001 0.000 2.428 225 N HA 0.003 nan 4.740 nan 0.000 0.181 225 N C 1.609 177.062 175.510 -0.095 0.000 1.028 225 N CA 1.911 54.941 53.050 -0.034 0.000 0.877 225 N CB 0.596 39.069 38.487 -0.023 0.000 1.064 225 N HN -0.453 7.799 8.380 0.015 0.137 0.434 226 E N -1.409 118.699 120.200 -0.153 0.000 2.268 226 E HA -0.101 nan 4.350 nan 0.000 0.195 226 E C 0.132 176.365 176.600 -0.612 0.000 0.995 226 E CA 1.926 58.088 56.400 -0.397 0.000 0.836 226 E CB 0.823 30.219 29.700 -0.506 0.000 0.763 226 E HN -0.275 8.032 8.360 -0.089 0.000 0.491 227 F N -1.736 118.086 119.950 -0.213 0.000 2.556 227 F HA 0.177 nan 4.527 nan 0.000 0.327 227 F C -1.716 174.001 175.800 -0.139 0.000 1.059 227 F CA -0.559 57.324 58.000 -0.196 0.000 0.953 227 F CB 2.841 41.696 39.000 -0.242 0.000 1.227 227 F HN -0.448 7.806 8.300 -0.009 0.041 0.478 228 S N -0.135 115.619 115.700 0.090 0.000 2.548 228 S HA 0.229 nan 4.470 nan 0.000 0.286 228 S C -0.010 174.577 174.600 -0.023 0.000 1.098 228 S CA -1.266 56.939 58.200 0.008 0.000 0.930 228 S CB 2.569 65.754 63.200 -0.025 0.000 1.070 228 S HN 0.109 8.506 8.310 0.145 0.000 0.480 229 G N 5.182 113.944 108.800 -0.063 0.000 2.552 229 G HA2 -0.477 nan 3.960 nan 0.000 0.265 229 G HA3 -0.477 nan 3.960 nan 0.000 0.265 229 G C -0.076 174.710 174.900 -0.189 0.000 1.234 229 G CA 0.507 45.536 45.100 -0.118 0.000 0.944 229 G HN 0.169 8.426 8.290 -0.054 0.000 0.568 230 D N 1.678 121.887 120.400 -0.319 0.000 2.126 230 D HA -0.262 nan 4.640 nan 0.000 0.190 230 D C 2.029 178.020 176.300 -0.516 0.000 1.001 230 D CA 3.333 56.950 54.000 -0.637 0.000 0.841 230 D CB -0.208 39.938 40.800 -1.090 0.000 0.949 230 D HN 0.197 8.394 8.370 -0.288 0.000 0.446 231 I N -0.665 119.750 120.570 -0.259 0.000 2.394 231 I HA -0.330 nan 4.170 nan 0.000 0.251 231 I C 1.013 177.011 176.117 -0.198 0.000 1.136 231 I CA 1.683 62.937 61.300 -0.077 0.000 1.425 231 I CB 0.050 38.058 38.000 0.012 0.000 1.079 231 I HN -0.160 7.914 8.210 -0.226 0.000 0.425 232 K N -0.200 120.109 120.400 -0.152 0.000 2.057 232 K HA -0.421 nan 4.320 nan 0.000 0.207 232 K C 2.251 178.765 176.600 -0.144 0.000 1.049 232 K CA 3.781 59.979 56.287 -0.148 0.000 0.931 232 K CB -0.650 31.833 32.500 -0.028 0.000 0.714 232 K HN -0.283 7.818 8.250 -0.100 0.089 0.440 233 N N -1.457 117.173 118.700 -0.117 0.000 2.270 233 N HA -0.218 nan 4.740 nan 0.000 0.181 233 N C 2.557 178.050 175.510 -0.029 0.000 1.016 233 N CA 2.970 55.981 53.050 -0.065 0.000 0.870 233 N CB -0.167 38.284 38.487 -0.061 0.000 0.979 233 N HN -0.156 8.139 8.380 -0.142 0.000 0.431 234 G N 1.264 110.053 108.800 -0.018 0.000 2.480 234 G HA2 -0.296 nan 3.960 nan 0.000 0.216 234 G HA3 -0.296 nan 3.960 nan 0.000 0.216 234 G C 0.720 175.586 174.900 -0.056 0.000 1.200 234 G CA 1.950 47.084 45.100 0.056 0.000 0.782 234 G HN 0.155 8.407 8.290 -0.062 0.000 0.554 235 L N 0.878 122.012 121.223 -0.149 0.000 2.093 235 L HA -0.297 nan 4.340 nan 0.000 0.208 235 L C 2.115 178.888 176.870 -0.162 0.000 1.085 235 L CA 2.460 57.185 54.840 -0.191 0.000 0.755 235 L CB -0.152 41.684 42.059 -0.371 0.000 0.904 235 L HN -0.008 8.105 8.230 -0.195 0.000 0.435 236 L N -2.044 119.092 121.223 -0.145 0.000 2.141 236 L HA -0.410 nan 4.340 nan 0.000 0.209 236 L C 1.775 178.581 176.870 -0.107 0.000 1.094 236 L CA 2.925 57.696 54.840 -0.115 0.000 0.763 236 L CB -0.749 41.270 42.059 -0.067 0.000 0.908 236 L HN -0.042 8.098 8.230 -0.150 0.000 0.437 237 A N 0.135 122.883 122.820 -0.120 0.000 1.883 237 A HA -0.369 nan 4.320 nan 0.000 0.217 237 A C 2.018 179.381 177.584 -0.367 0.000 1.186 237 A CA 3.233 55.081 52.037 -0.315 0.000 0.624 237 A CB -1.069 17.753 19.000 -0.295 0.000 0.822 237 A HN -0.318 7.784 8.150 -0.080 0.000 0.444 238 I N -1.841 118.598 120.570 -0.218 0.000 2.142 238 I HA -0.574 nan 4.170 nan 0.000 0.240 238 I C 1.718 177.726 176.117 -0.182 0.000 1.078 238 I CA 4.320 65.520 61.300 -0.167 0.000 1.343 238 I CB -0.294 37.662 38.000 -0.074 0.000 1.046 238 I HN -0.768 7.342 8.210 -0.166 0.000 0.405 239 V N 0.158 119.986 119.914 -0.143 0.000 2.252 239 V HA -0.571 nan 4.120 nan 0.000 0.249 239 V C 2.094 178.099 176.094 -0.149 0.000 1.056 239 V CA 4.885 67.083 62.300 -0.170 0.000 1.022 239 V CB -1.105 30.480 31.823 -0.397 0.000 0.641 239 V HN -0.473 7.629 8.190 -0.146 0.000 0.445 240 K N -1.399 118.912 120.400 -0.148 0.000 2.097 240 K HA -0.349 nan 4.320 nan 0.000 0.205 240 K C 2.496 179.021 176.600 -0.126 0.000 1.050 240 K CA 3.296 59.534 56.287 -0.081 0.000 0.938 240 K CB -0.437 32.087 32.500 0.040 0.000 0.718 240 K HN 0.211 8.367 8.250 -0.156 0.000 0.442 241 S N 0.759 116.312 115.700 -0.245 0.000 2.368 241 S HA -0.305 nan 4.470 nan 0.000 0.225 241 S C 2.103 176.568 174.600 -0.225 0.000 1.030 241 S CA 3.906 61.985 58.200 -0.203 0.000 0.999 241 S CB -0.195 62.913 63.200 -0.152 0.000 0.844 241 S HN -0.059 7.880 8.310 -0.312 0.184 0.459 242 V N 0.625 120.275 119.914 -0.441 0.000 2.307 242 V HA -0.277 nan 4.120 nan 0.000 0.245 242 V C 1.779 177.847 176.094 -0.044 0.000 1.045 242 V CA 3.063 65.086 62.300 -0.462 0.000 1.024 242 V CB -0.601 30.950 31.823 -0.453 0.000 0.651 242 V HN -0.061 7.892 8.190 -0.396 0.000 0.449 243 E N -2.138 118.073 120.200 0.017 0.000 2.016 243 E HA -0.084 nan 4.350 nan 0.000 0.190 243 E C 0.388 177.030 176.600 0.070 0.000 0.985 243 E CA 1.264 57.725 56.400 0.102 0.000 0.802 243 E CB 0.875 30.603 29.700 0.047 0.000 0.762 243 E HN 0.014 8.369 8.360 -0.009 0.000 0.448 244 N N -1.159 117.546 118.700 0.008 0.000 2.699 244 N HA 0.114 nan 4.740 nan 0.000 0.271 244 N C -0.834 174.659 175.510 -0.028 0.000 1.216 244 N CA -0.085 52.951 53.050 -0.023 0.000 0.844 244 N CB 1.419 39.934 38.487 0.047 0.000 1.462 244 N HN -0.141 8.234 8.380 -0.007 0.000 0.555 245 R N 5.514 125.930 120.500 -0.139 0.000 2.092 245 R HA -0.240 nan 4.340 nan 0.000 0.231 245 R C 1.285 177.720 176.300 0.225 0.000 1.119 245 R CA 3.131 59.224 56.100 -0.011 0.000 0.970 245 R CB -0.016 30.267 30.300 -0.028 0.000 0.864 245 R HN 0.441 8.568 8.270 -0.238 0.000 0.440 246 F N -3.028 117.089 119.950 0.278 0.000 2.171 246 F HA -0.218 nan 4.527 nan 0.000 0.300 246 F C 1.320 177.264 175.800 0.240 0.000 1.090 246 F CA 1.379 59.549 58.000 0.284 0.000 1.293 246 F CB -1.099 38.013 39.000 0.188 0.000 1.013 246 F HN -0.508 7.671 8.300 -0.416 -0.128 0.486 247 A N -1.028 121.990 122.820 0.330 0.000 2.014 247 A HA -0.244 nan 4.320 nan 0.000 0.218 247 A C 1.610 179.281 177.584 0.145 0.000 1.163 247 A CA 2.394 54.549 52.037 0.196 0.000 0.652 247 A CB -0.986 18.082 19.000 0.113 0.000 0.808 247 A HN -0.546 7.953 8.150 0.272 -0.187 0.449 248 Y N 0.198 120.506 120.300 0.013 0.000 2.145 248 Y HA -0.448 nan 4.550 nan 0.000 0.286 248 Y C 1.450 177.268 175.900 -0.137 0.000 1.145 248 Y CA 3.845 61.865 58.100 -0.134 0.000 1.148 248 Y CB 0.106 38.371 38.460 -0.326 0.000 0.981 248 Y HN -0.599 7.727 8.280 0.226 0.090 0.507 249 F N -2.376 117.628 119.950 0.089 0.000 2.234 249 F HA -0.327 nan 4.527 nan 0.000 0.296 249 F C 1.729 177.559 175.800 0.051 0.000 1.089 249 F CA 3.429 61.446 58.000 0.029 0.000 1.343 249 F CB -0.612 38.494 39.000 0.177 0.000 1.040 249 F HN -0.556 7.876 8.300 0.221 0.000 0.498 250 A N -1.193 121.813 122.820 0.311 0.000 2.024 250 A HA -0.345 nan 4.320 nan 0.000 0.220 250 A C 2.174 179.928 177.584 0.283 0.000 1.164 250 A CA 3.284 55.559 52.037 0.398 0.000 0.643 250 A CB -1.112 18.108 19.000 0.367 0.000 0.806 250 A HN 0.281 8.633 8.150 0.337 0.000 0.451 251 E N -1.140 119.101 120.200 0.069 0.000 2.016 251 E HA -0.301 nan 4.350 nan 0.000 0.190 251 E C 2.514 178.904 176.600 -0.349 0.000 0.985 251 E CA 3.051 59.370 56.400 -0.135 0.000 0.802 251 E CB 0.037 29.694 29.700 -0.071 0.000 0.762 251 E HN -0.521 7.848 8.360 0.046 0.018 0.448 252 R N -1.016 119.359 120.500 -0.209 0.000 2.103 252 R HA -0.307 nan 4.340 nan 0.000 0.242 252 R C 2.996 179.286 176.300 -0.017 0.000 1.142 252 R CA 2.375 58.423 56.100 -0.086 0.000 0.960 252 R CB -0.551 29.657 30.300 -0.154 0.000 0.858 252 R HN -0.336 7.744 8.270 -0.315 0.000 0.439 253 L N -2.199 119.037 121.223 0.022 0.000 2.046 253 L HA -0.372 nan 4.340 nan 0.000 0.208 253 L C 1.761 178.620 176.870 -0.019 0.000 1.077 253 L CA 3.108 57.962 54.840 0.022 0.000 0.747 253 L CB -0.510 41.559 42.059 0.015 0.000 0.896 253 L HN 0.199 8.465 8.230 0.061 0.000 0.432 254 H N -0.331 118.655 119.070 -0.141 0.000 2.319 254 H HA -0.429 nan 4.556 nan 0.000 0.299 254 H C 2.035 177.188 175.328 -0.291 0.000 1.092 254 H CA 4.153 59.959 56.048 -0.403 0.000 1.302 254 H CB 0.312 29.395 29.762 -1.133 0.000 1.373 254 H HN -0.431 7.895 8.280 0.076 0.000 0.497 255 H N -2.518 116.515 119.070 -0.062 0.000 2.457 255 H HA -0.222 nan 4.556 nan 0.000 0.294 255 H C 2.559 177.855 175.328 -0.052 0.000 1.064 255 H CA 1.801 57.813 56.048 -0.060 0.000 1.330 255 H CB -0.215 29.547 29.762 0.001 0.000 1.395 255 H HN -0.115 7.884 8.280 -0.449 0.012 0.541 256 A N 0.382 123.230 122.820 0.046 0.000 1.969 256 A HA -0.191 nan 4.320 nan 0.000 0.218 256 A C 0.919 178.521 177.584 0.030 0.000 1.169 256 A CA 2.939 55.003 52.037 0.045 0.000 0.635 256 A CB -0.529 18.498 19.000 0.044 0.000 0.810 256 A HN -0.327 7.703 8.150 0.017 0.130 0.445 257 M N -4.638 114.963 119.600 0.002 0.000 2.428 257 M HA -0.018 nan 4.480 nan 0.000 0.239 257 M C -0.262 176.048 176.300 0.017 0.000 1.121 257 M CA 0.112 55.436 55.300 0.040 0.000 1.019 257 M CB 0.589 33.269 32.600 0.132 0.000 1.485 257 M HN -0.625 7.623 8.290 -0.040 0.018 0.484 258 K N -0.327 120.050 120.400 -0.037 0.000 2.118 258 K HA 0.101 nan 4.320 nan 0.000 0.264 258 K C 0.234 176.833 176.600 -0.002 0.000 1.000 258 K CA 0.528 56.789 56.287 -0.044 0.000 0.929 258 K CB 0.727 33.191 32.500 -0.059 0.000 1.021 258 K HN -0.639 7.443 8.250 -0.023 0.154 0.463 259 G N 2.751 111.551 108.800 0.001 0.000 2.641 259 G HA2 -0.329 nan 3.960 nan 0.000 0.254 259 G HA3 -0.329 nan 3.960 nan 0.000 0.254 259 G C -1.575 173.327 174.900 0.004 0.000 1.315 259 G CA -0.298 44.805 45.100 0.005 0.000 0.907 259 G HN 0.195 8.485 8.290 0.001 0.000 0.572 260 L N 1.862 123.088 121.223 0.004 0.000 2.485 260 L HA 0.134 nan 4.340 nan 0.000 0.275 260 L C 1.482 178.358 176.870 0.010 0.000 1.207 260 L CA 2.387 57.230 54.840 0.004 0.000 0.855 260 L CB -0.096 41.965 42.059 0.004 0.000 1.114 260 L HN 0.979 9.212 8.230 0.005 0.000 0.485 261 G N 3.607 112.415 108.800 0.013 0.000 2.641 261 G HA2 -0.294 nan 3.960 nan 0.000 0.254 261 G HA3 -0.294 nan 3.960 nan 0.000 0.254 261 G C -1.829 173.090 174.900 0.031 0.000 1.315 261 G CA -0.396 44.717 45.100 0.022 0.000 0.907 261 G HN 0.356 8.651 8.290 0.009 0.000 0.572 262 T N -0.516 114.065 114.554 0.045 0.000 2.900 262 T HA 0.250 nan 4.350 nan 0.000 0.303 262 T C -1.896 172.839 174.700 0.059 0.000 1.142 262 T CA -0.546 61.590 62.100 0.060 0.000 1.007 262 T CB 3.432 72.356 68.868 0.094 0.000 1.156 262 T HN 0.009 8.275 8.240 0.043 0.000 0.490 263 S N 1.908 117.645 115.700 0.062 0.000 2.665 263 S HA 0.344 nan 4.470 nan 0.000 0.230 263 S C 0.690 175.340 174.600 0.084 0.000 1.326 263 S CA -2.732 55.504 58.200 0.061 0.000 1.055 263 S CB 0.093 63.326 63.200 0.055 0.000 1.178 263 S HN 0.464 8.699 8.310 0.060 0.112 0.489 264 D N 8.181 128.641 120.400 0.099 0.000 2.221 264 D HA -0.318 nan 4.640 nan 0.000 0.204 264 D C 1.480 177.860 176.300 0.132 0.000 0.982 264 D CA 3.647 57.737 54.000 0.151 0.000 0.857 264 D CB -0.043 40.824 40.800 0.113 0.000 0.934 264 D HN -0.066 8.304 8.370 0.085 0.052 0.475 265 K N -1.553 118.899 120.400 0.087 0.000 2.025 265 K HA -0.197 nan 4.320 nan 0.000 0.207 265 K C 2.385 179.043 176.600 0.096 0.000 1.049 265 K CA 3.211 59.546 56.287 0.080 0.000 0.933 265 K CB -0.619 31.912 32.500 0.052 0.000 0.714 265 K HN 0.188 8.402 8.250 0.073 0.080 0.438 266 T N 3.558 118.167 114.554 0.092 0.000 2.701 266 T HA -0.181 nan 4.350 nan 0.000 0.263 266 T C 1.744 176.511 174.700 0.112 0.000 1.040 266 T CA 4.236 66.396 62.100 0.101 0.000 1.147 266 T CB -0.299 68.624 68.868 0.091 0.000 0.865 266 T HN -0.676 7.613 8.240 0.082 0.000 0.426 267 L N 1.721 123.007 121.223 0.105 0.000 1.990 267 L HA -0.378 nan 4.340 nan 0.000 0.213 267 L C 1.334 178.272 176.870 0.113 0.000 1.072 267 L CA 3.269 58.164 54.840 0.091 0.000 0.755 267 L CB -0.313 41.805 42.059 0.097 0.000 0.889 267 L HN -0.231 8.012 8.230 0.104 0.049 0.432 268 I N -2.483 118.188 120.570 0.169 0.000 2.142 268 I HA -0.636 nan 4.170 nan 0.000 0.240 268 I C 1.667 177.924 176.117 0.234 0.000 1.078 268 I CA 4.365 65.782 61.300 0.195 0.000 1.343 268 I CB -0.363 37.774 38.000 0.229 0.000 1.046 268 I HN 0.384 8.594 8.210 0.186 0.112 0.405 269 R N -0.073 120.580 120.500 0.255 0.000 2.094 269 R HA -0.390 nan 4.340 nan 0.000 0.239 269 R C 2.791 179.225 176.300 0.223 0.000 1.137 269 R CA 3.816 60.083 56.100 0.279 0.000 0.943 269 R CB -0.112 30.259 30.300 0.118 0.000 0.850 269 R HN -0.554 7.837 8.270 0.202 0.000 0.433 270 I N -1.122 119.532 120.570 0.141 0.000 2.286 270 I HA -0.419 nan 4.170 nan 0.000 0.245 270 I C 1.964 178.081 176.117 -0.000 0.000 1.104 270 I CA 3.790 65.126 61.300 0.060 0.000 1.397 270 I CB -0.020 38.044 38.000 0.107 0.000 1.072 270 I HN -0.027 8.266 8.210 0.138 0.000 0.417 271 L N -0.768 120.466 121.223 0.018 0.000 2.027 271 L HA -0.409 nan 4.340 nan 0.000 0.206 271 L C 1.849 178.704 176.870 -0.025 0.000 1.074 271 L CA 3.550 58.375 54.840 -0.024 0.000 0.745 271 L CB -0.316 41.723 42.059 -0.033 0.000 0.898 271 L HN -0.564 7.696 8.230 0.051 0.000 0.433 272 V N -3.133 116.784 119.914 0.006 0.000 2.270 272 V HA -0.357 nan 4.120 nan 0.000 0.245 272 V C 2.711 178.794 176.094 -0.017 0.000 1.043 272 V CA 3.961 66.227 62.300 -0.055 0.000 1.014 272 V CB -0.439 31.287 31.823 -0.162 0.000 0.645 272 V HN -0.109 8.114 8.190 0.055 0.000 0.447 273 S N 0.272 116.039 115.700 0.111 0.000 2.419 273 S HA -0.266 nan 4.470 nan 0.000 0.233 273 S C 1.824 176.412 174.600 -0.020 0.000 1.016 273 S CA 3.454 61.712 58.200 0.097 0.000 0.974 273 S CB -0.061 63.240 63.200 0.169 0.000 0.786 273 S HN -0.128 8.311 8.310 0.214 0.000 0.492 274 R N -0.588 119.859 120.500 -0.088 0.000 2.359 274 R HA 0.282 nan 4.340 nan 0.000 0.231 274 R C 0.769 177.027 176.300 -0.070 0.000 0.913 274 R CA -0.362 55.666 56.100 -0.119 0.000 1.075 274 R CB -0.102 30.057 30.300 -0.235 0.000 1.087 274 R HN -0.168 8.050 8.270 -0.087 0.000 0.515 275 S N 0.179 115.843 115.700 -0.058 0.000 2.382 275 S HA -0.317 nan 4.470 nan 0.000 0.228 275 S C 1.004 175.578 174.600 -0.044 0.000 1.027 275 S CA 4.127 62.294 58.200 -0.054 0.000 0.991 275 S CB -0.145 63.018 63.200 -0.062 0.000 0.823 275 S HN -0.442 7.774 8.310 -0.055 0.060 0.469 276 E N -0.700 119.477 120.200 -0.039 0.000 2.499 276 E HA 0.053 nan 4.350 nan 0.000 0.199 276 E C -0.322 176.271 176.600 -0.011 0.000 1.016 276 E CA 0.042 56.425 56.400 -0.028 0.000 0.933 276 E CB -0.165 29.515 29.700 -0.034 0.000 1.050 276 E HN 0.153 8.489 8.360 -0.041 0.000 0.462 277 I N -1.752 118.814 120.570 -0.007 0.000 3.534 277 I HA -0.101 nan 4.170 nan 0.000 0.251 277 I C -0.571 175.572 176.117 0.044 0.000 1.136 277 I CA 1.048 62.362 61.300 0.022 0.000 1.475 277 I CB 1.912 39.929 38.000 0.030 0.000 1.526 277 I HN -0.267 7.742 8.210 -0.021 0.188 0.454 278 D N -3.912 116.510 120.400 0.037 0.000 2.881 278 D HA 0.071 nan 4.640 nan 0.000 0.325 278 D C 0.404 176.677 176.300 -0.045 0.000 1.621 278 D CA -0.492 53.529 54.000 0.035 0.000 0.785 278 D CB -0.177 40.778 40.800 0.258 0.000 1.233 278 D HN -0.637 7.740 8.370 0.013 0.000 0.447 279 L N 1.382 122.574 121.223 -0.052 0.000 2.362 279 L HA -0.133 nan 4.340 nan 0.000 0.219 279 L C 0.320 177.141 176.870 -0.082 0.000 1.134 279 L CA 2.124 56.926 54.840 -0.063 0.000 0.807 279 L CB -0.363 41.660 42.059 -0.060 0.000 0.927 279 L HN -0.143 8.062 8.230 -0.042 0.000 0.447 280 A N -0.550 122.210 122.820 -0.099 0.000 1.898 280 A HA -0.344 nan 4.320 nan 0.000 0.216 280 A C 1.321 178.798 177.584 -0.178 0.000 1.181 280 A CA 3.729 55.702 52.037 -0.106 0.000 0.620 280 A CB -1.013 17.933 19.000 -0.090 0.000 0.819 280 A HN 0.299 8.369 8.150 -0.088 0.027 0.442 281 N N -1.057 117.433 118.700 -0.350 0.000 2.171 281 N HA -0.246 nan 4.740 nan 0.000 0.184 281 N C 2.053 177.288 175.510 -0.459 0.000 1.021 281 N CA 3.561 56.220 53.050 -0.652 0.000 0.854 281 N CB -0.116 37.453 38.487 -1.531 0.000 0.994 281 N HN -0.801 7.378 8.380 -0.335 0.000 0.426 282 I N 0.820 121.242 120.570 -0.246 0.000 2.264 282 I HA -0.595 nan 4.170 nan 0.000 0.248 282 I C 1.452 177.617 176.117 0.080 0.000 1.111 282 I CA 4.492 65.828 61.300 0.060 0.000 1.382 282 I CB -0.381 37.699 38.000 0.133 0.000 1.060 282 I HN 0.346 8.397 8.210 -0.265 0.000 0.418 283 K N -1.167 119.236 120.400 0.005 0.000 2.097 283 K HA -0.384 nan 4.320 nan 0.000 0.206 283 K C 2.135 178.791 176.600 0.093 0.000 1.049 283 K CA 3.866 60.178 56.287 0.042 0.000 0.933 283 K CB -0.377 32.124 32.500 0.000 0.000 0.717 283 K HN -0.141 8.080 8.250 -0.048 0.000 0.442 284 E N -1.774 118.442 120.200 0.028 0.000 2.107 284 E HA -0.245 nan 4.350 nan 0.000 0.191 284 E C 2.245 178.886 176.600 0.068 0.000 0.982 284 E CA 2.985 59.407 56.400 0.037 0.000 0.809 284 E CB -0.537 29.154 29.700 -0.016 0.000 0.756 284 E HN -0.507 7.741 8.360 -0.040 0.088 0.459 285 T N 2.746 117.347 114.554 0.078 0.000 2.821 285 T HA -0.220 nan 4.350 nan 0.000 0.267 285 T C 1.805 176.557 174.700 0.086 0.000 1.046 285 T CA 4.862 67.018 62.100 0.092 0.000 1.139 285 T CB -0.622 68.349 68.868 0.172 0.000 0.871 285 T HN -0.172 8.094 8.240 0.044 0.000 0.454 286 F N 2.465 122.438 119.950 0.039 0.000 2.046 286 F HA -0.510 nan 4.527 nan 0.000 0.297 286 F C 0.907 176.748 175.800 0.067 0.000 1.123 286 F CA 4.021 62.076 58.000 0.092 0.000 1.199 286 F CB 0.224 39.276 39.000 0.087 0.000 0.972 286 F HN -0.082 8.410 8.300 0.320 0.000 0.474 287 Q N -0.814 119.166 119.800 0.300 0.000 2.062 287 Q HA -0.554 nan 4.340 nan 0.000 0.209 287 Q C 2.283 178.304 176.000 0.035 0.000 0.996 287 Q CA 3.495 59.415 55.803 0.195 0.000 0.859 287 Q CB -0.359 28.484 28.738 0.174 0.000 0.920 287 Q HN -0.408 8.084 8.270 0.370 0.000 0.415 288 A N -1.463 121.353 122.820 -0.006 0.000 1.940 288 A HA -0.235 nan 4.320 nan 0.000 0.219 288 A C 2.092 179.568 177.584 -0.180 0.000 1.176 288 A CA 2.764 54.764 52.037 -0.062 0.000 0.631 288 A CB -0.611 18.366 19.000 -0.039 0.000 0.814 288 A HN -0.059 8.111 8.150 0.034 0.000 0.446 289 M N -3.909 115.478 119.600 -0.355 0.000 2.334 289 M HA -0.201 nan 4.480 nan 0.000 0.266 289 M C 1.367 177.139 176.300 -0.880 0.000 1.082 289 M CA 2.929 57.816 55.300 -0.688 0.000 1.141 289 M CB 0.986 32.936 32.600 -1.083 0.000 1.380 289 M HN -0.239 7.784 8.290 -0.309 0.081 0.440 290 Y N -4.493 115.614 120.300 -0.323 0.000 2.445 290 Y HA 0.120 nan 4.550 nan 0.000 0.247 290 Y C 1.246 177.114 175.900 -0.053 0.000 1.129 290 Y CA -0.089 57.823 58.100 -0.314 0.000 1.251 290 Y CB 0.908 38.909 38.460 -0.765 0.000 1.176 290 Y HN -0.088 7.834 8.280 -0.435 0.097 0.522 291 G N -0.380 108.475 108.800 0.091 0.000 4.165 291 G HA2 -0.423 nan 3.960 nan 0.000 0.211 291 G HA3 -0.423 nan 3.960 nan 0.000 0.211 291 G C -0.403 174.627 174.900 0.217 0.000 1.469 291 G CA 0.223 45.407 45.100 0.140 0.000 0.964 291 G HN 0.213 8.510 8.290 0.011 0.000 0.613 292 K N 2.593 123.203 120.400 0.350 0.000 2.149 292 K HA 0.084 nan 4.320 nan 0.000 0.245 292 K C -1.104 175.807 176.600 0.519 0.000 1.024 292 K CA -0.447 56.091 56.287 0.418 0.000 0.899 292 K CB 0.813 33.619 32.500 0.510 0.000 1.038 292 K HN -0.209 8.246 8.250 0.425 0.050 0.496 293 S N -0.207 115.763 115.700 0.450 0.000 2.614 293 S HA 0.025 nan 4.470 nan 0.000 0.265 293 S C 1.074 175.935 174.600 0.436 0.000 1.303 293 S CA -1.243 57.200 58.200 0.406 0.000 1.000 293 S CB 1.139 64.508 63.200 0.282 0.000 0.935 293 S HN -0.146 8.655 8.310 0.362 -0.274 0.551 294 L N 4.934 126.224 121.223 0.112 0.000 1.994 294 L HA -0.242 nan 4.340 nan 0.000 0.208 294 L C 1.097 177.930 176.870 -0.062 0.000 1.071 294 L CA 2.994 57.618 54.840 -0.359 0.000 0.745 294 L CB -0.225 41.562 42.059 -0.453 0.000 0.892 294 L HN 0.426 8.752 8.230 0.161 0.000 0.431 295 Y N -0.875 119.377 120.300 -0.081 0.000 2.102 295 Y HA -0.658 nan 4.550 nan 0.000 0.280 295 Y C 1.417 177.303 175.900 -0.024 0.000 1.178 295 Y CA 4.469 62.513 58.100 -0.094 0.000 1.146 295 Y CB -0.475 37.897 38.460 -0.146 0.000 0.968 295 Y HN -0.621 7.763 8.280 0.174 0.000 0.504 296 E N -1.797 118.574 120.200 0.285 0.000 2.077 296 E HA -0.470 nan 4.350 nan 0.000 0.193 296 E C 2.426 179.087 176.600 0.100 0.000 0.989 296 E CA 2.785 59.308 56.400 0.206 0.000 0.800 296 E CB -0.626 29.217 29.700 0.239 0.000 0.746 296 E HN -0.181 8.392 8.360 0.355 0.000 0.452 297 F N -0.161 119.796 119.950 0.012 0.000 2.046 297 F HA -0.375 nan 4.527 nan 0.000 0.297 297 F C 2.006 177.738 175.800 -0.113 0.000 1.123 297 F CA 4.371 62.359 58.000 -0.020 0.000 1.199 297 F CB 0.039 39.040 39.000 0.001 0.000 0.972 297 F HN -0.400 8.207 8.300 0.511 0.000 0.474 298 I N -1.391 119.185 120.570 0.010 0.000 2.163 298 I HA -0.694 nan 4.170 nan 0.000 0.243 298 I C 1.768 177.762 176.117 -0.205 0.000 1.085 298 I CA 4.306 65.515 61.300 -0.151 0.000 1.347 298 I CB -0.470 37.362 38.000 -0.279 0.000 1.044 298 I HN -0.231 7.987 8.210 0.014 0.000 0.408 299 A N -1.238 121.428 122.820 -0.256 0.000 1.940 299 A HA -0.372 nan 4.320 nan 0.000 0.219 299 A C 1.369 178.876 177.584 -0.128 0.000 1.176 299 A CA 3.188 55.090 52.037 -0.225 0.000 0.631 299 A CB -0.777 18.101 19.000 -0.205 0.000 0.814 299 A HN 0.118 8.096 8.150 -0.286 0.000 0.446 300 D N -1.650 118.685 120.400 -0.109 0.000 2.120 300 D HA -0.083 nan 4.640 nan 0.000 0.202 300 D C 1.897 178.150 176.300 -0.078 0.000 0.972 300 D CA 1.739 55.680 54.000 -0.099 0.000 0.837 300 D CB 0.163 40.878 40.800 -0.142 0.000 0.989 300 D HN -0.461 7.842 8.370 -0.111 0.000 0.469 301 D N -1.197 119.163 120.400 -0.067 0.000 2.277 301 D HA 0.002 nan 4.640 nan 0.000 0.208 301 D C 0.075 176.365 176.300 -0.017 0.000 0.962 301 D CA 1.772 55.755 54.000 -0.029 0.000 0.865 301 D CB 1.134 41.939 40.800 0.009 0.000 0.939 301 D HN -0.110 8.218 8.370 -0.070 0.000 0.510 302 C N -2.486 116.777 119.300 -0.060 0.000 2.401 302 C HA 0.354 nan 4.460 nan 0.000 0.356 302 C C -1.016 173.950 174.990 -0.040 0.000 1.192 302 C CA -1.935 57.051 59.018 -0.054 0.000 2.028 302 C CB 2.241 29.828 27.740 -0.255 0.000 2.344 302 C HN -0.348 7.791 8.230 -0.098 0.032 0.525 303 S N -0.824 114.896 115.700 0.034 0.000 2.720 303 S HA 0.195 nan 4.470 nan 0.000 0.287 303 S C -0.674 173.946 174.600 0.033 0.000 1.168 303 S CA -0.543 57.666 58.200 0.016 0.000 0.832 303 S CB 2.196 65.412 63.200 0.027 0.000 1.166 303 S HN -0.051 8.352 8.310 0.156 0.000 0.493 304 G N 0.661 109.457 108.800 -0.006 0.000 2.575 304 G HA2 -0.423 nan 3.960 nan 0.000 0.267 304 G HA3 -0.423 nan 3.960 nan 0.000 0.267 304 G C 0.164 175.020 174.900 -0.074 0.000 1.264 304 G CA 0.653 45.732 45.100 -0.035 0.000 0.935 304 G HN 0.404 8.684 8.290 -0.017 0.000 0.568 305 D N 1.655 121.955 120.400 -0.165 0.000 2.219 305 D HA -0.146 nan 4.640 nan 0.000 0.205 305 D C 1.581 177.813 176.300 -0.114 0.000 0.970 305 D CA 2.866 56.673 54.000 -0.323 0.000 0.851 305 D CB -0.166 40.107 40.800 -0.879 0.000 0.943 305 D HN 0.232 8.491 8.370 -0.185 0.000 0.488 306 Y N 1.293 121.552 120.300 -0.068 0.000 2.053 306 Y HA -0.490 nan 4.550 nan 0.000 0.277 306 Y C 1.200 177.117 175.900 0.029 0.000 1.159 306 Y CA 2.331 60.492 58.100 0.103 0.000 1.125 306 Y CB -0.297 38.207 38.460 0.073 0.000 0.969 306 Y HN -0.454 7.888 8.280 0.133 0.018 0.492 307 K N -2.106 118.157 120.400 -0.229 0.000 2.103 307 K HA -0.469 nan 4.320 nan 0.000 0.207 307 K C 2.256 178.719 176.600 -0.228 0.000 1.048 307 K CA 3.538 59.633 56.287 -0.320 0.000 0.930 307 K CB -0.377 32.001 32.500 -0.204 0.000 0.716 307 K HN -0.281 7.841 8.250 -0.041 0.103 0.444 308 D N 0.033 120.359 120.400 -0.123 0.000 2.097 308 D HA -0.240 nan 4.640 nan 0.000 0.197 308 D C 2.385 178.666 176.300 -0.031 0.000 0.984 308 D CA 3.096 57.053 54.000 -0.073 0.000 0.826 308 D CB -0.384 40.391 40.800 -0.041 0.000 0.973 308 D HN -0.774 7.450 8.370 -0.098 0.087 0.460 309 L N 0.328 121.573 121.223 0.037 0.000 2.013 309 L HA -0.319 nan 4.340 nan 0.000 0.212 309 L C 1.649 178.504 176.870 -0.025 0.000 1.073 309 L CA 3.292 58.178 54.840 0.077 0.000 0.753 309 L CB -0.195 41.994 42.059 0.216 0.000 0.890 309 L HN -0.071 8.198 8.230 0.066 0.000 0.432 310 L N -2.162 118.989 121.223 -0.119 0.000 2.141 310 L HA -0.299 nan 4.340 nan 0.000 0.209 310 L C 2.341 179.098 176.870 -0.188 0.000 1.094 310 L CA 3.435 58.164 54.840 -0.184 0.000 0.763 310 L CB -0.449 41.404 42.059 -0.343 0.000 0.908 310 L HN -0.249 7.891 8.230 -0.150 0.000 0.437 311 L N -2.381 118.709 121.223 -0.222 0.000 2.240 311 L HA -0.380 nan 4.340 nan 0.000 0.211 311 L C 2.417 179.267 176.870 -0.032 0.000 1.106 311 L CA 2.880 57.563 54.840 -0.261 0.000 0.793 311 L CB -0.698 41.107 42.059 -0.422 0.000 0.927 311 L HN -0.013 7.992 8.230 -0.219 0.094 0.446 312 Q N -0.276 119.521 119.800 -0.005 0.000 2.137 312 Q HA -0.253 nan 4.340 nan 0.000 0.198 312 Q C 2.099 178.107 176.000 0.014 0.000 0.960 312 Q CA 2.990 58.816 55.803 0.040 0.000 0.847 312 Q CB 0.306 29.072 28.738 0.046 0.000 0.915 312 Q HN -0.154 8.003 8.270 -0.029 0.096 0.448 313 I N -0.634 119.925 120.570 -0.019 0.000 2.252 313 I HA -0.409 nan 4.170 nan 0.000 0.245 313 I C 1.373 177.474 176.117 -0.027 0.000 1.102 313 I CA 4.212 65.493 61.300 -0.033 0.000 1.385 313 I CB 0.432 38.401 38.000 -0.051 0.000 1.064 313 I HN -0.042 8.150 8.210 -0.030 0.000 0.414 314 T N -0.865 113.671 114.554 -0.031 0.000 2.809 314 T HA -0.088 nan 4.350 nan 0.000 0.260 314 T C 0.855 175.578 174.700 0.038 0.000 1.039 314 T CA 3.054 65.144 62.100 -0.018 0.000 1.141 314 T CB 0.397 69.234 68.868 -0.052 0.000 0.869 314 T HN -0.286 7.922 8.240 -0.052 0.000 0.437 315 G N 1.385 110.242 108.800 0.094 0.000 2.829 315 G HA2 -0.379 nan 3.960 nan 0.000 0.628 315 G HA3 -0.379 nan 3.960 nan 0.000 0.628 315 G C -2.007 172.934 174.900 0.068 0.000 1.412 315 G CA -0.333 44.825 45.100 0.097 0.000 0.864 315 G HN -0.506 7.844 8.290 0.100 0.000 0.544 316 H N 0.000 119.010 119.070 -0.100 0.000 2.539 316 H HA 0.000 nan 4.556 nan 0.000 0.296 316 H CA 0.000 55.872 56.048 -0.293 0.000 1.023 316 H CB 0.000 29.519 29.762 -0.406 0.000 1.292 316 H HN 0.000 8.346 8.280 0.111 0.000 0.496