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 1cjl_1_A DATA FIRST_RESID 1 DATA SEQUENCE APRSVDWREK GYVTPVKNQG QcGSSWAFSA TGALEGQMFR KTGRLISLSE DATA SEQUENCE QNLVDcSGPE GNEGcNGGLM DYAFQYVQDN GGLDSEESYP YEATEEScKY DATA SEQUENCE NPKYSVANDA GFVDIPKQEK ALMKAVATVG PISVAIDAGH ESFLFYKEGI DATA SEQUENCE YFEPDcSSED MDHGVLVVGY GFESXXXXXN KYWLVKNSWG EEWGMGGYVK DATA SEQUENCE MAKDRRNHcG IASAASYPTV 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.640 177.584 0.094 0.000 1.274 1 A CA 0.000 52.090 52.037 0.088 0.000 0.836 1 A CB 0.000 19.062 19.000 0.104 0.000 0.831 2 P HA 0.198 nan 4.420 nan 0.000 0.272 2 P C 0.606 177.997 177.300 0.152 0.000 1.240 2 P CA -0.679 62.465 63.100 0.074 0.000 0.791 2 P CB 0.988 32.687 31.700 -0.003 0.000 0.978 3 R N -0.382 120.175 120.500 0.095 0.000 2.152 3 R HA -0.173 nan 4.340 nan 0.000 0.232 3 R C -0.746 175.699 176.300 0.242 0.000 1.117 3 R CA 1.477 57.661 56.100 0.139 0.000 0.981 3 R CB 0.320 30.674 30.300 0.091 0.000 0.870 3 R HN 0.523 8.823 8.270 0.051 0.000 0.451 4 S N -5.736 109.970 115.700 0.010 0.000 2.550 4 S HA 0.449 nan 4.470 nan 0.000 0.270 4 S C -1.432 172.786 174.600 -0.637 0.000 1.145 4 S CA -1.162 56.836 58.200 -0.337 0.000 0.852 4 S CB 3.570 66.648 63.200 -0.203 0.000 1.119 4 S HN -0.678 7.588 8.310 -0.021 0.031 0.465 5 V N -0.160 119.164 119.914 -0.984 0.000 2.888 5 V HA 0.336 nan 4.120 nan 0.000 0.309 5 V C -2.410 173.282 176.094 -0.671 0.000 1.114 5 V CA -0.134 61.634 62.300 -0.887 0.000 0.940 5 V CB 3.890 35.096 31.823 -1.027 0.000 1.021 5 V HN 0.969 8.387 8.190 -1.111 0.106 0.426 6 D N 2.745 122.767 120.400 -0.631 0.000 2.319 6 D HA 0.172 nan 4.640 nan 0.000 0.237 6 D C 0.978 177.063 176.300 -0.359 0.000 1.353 6 D CA -0.671 53.108 54.000 -0.367 0.000 0.992 6 D CB 0.743 41.403 40.800 -0.233 0.000 1.368 6 D HN -0.121 7.794 8.370 -0.758 0.000 0.564 7 W N 5.390 126.609 121.300 -0.134 0.000 2.611 7 W HA -0.275 nan 4.660 nan 0.000 0.251 7 W C 1.670 178.144 176.519 -0.074 0.000 1.265 7 W CA 2.059 59.292 57.345 -0.188 0.000 1.295 7 W CB 0.095 29.401 29.460 -0.257 0.000 1.129 7 W HN 1.073 9.175 8.180 -0.130 0.000 0.630 8 R N -0.843 119.730 120.500 0.122 0.000 2.148 8 R HA -0.232 nan 4.340 nan 0.000 0.227 8 R C 2.189 178.506 176.300 0.028 0.000 1.103 8 R CA 2.761 58.900 56.100 0.066 0.000 0.983 8 R CB -0.523 29.765 30.300 -0.022 0.000 0.874 8 R HN -0.297 8.178 8.270 0.068 -0.164 0.451 9 E N -1.452 118.746 120.200 -0.004 0.000 2.482 9 E HA -0.080 nan 4.350 nan 0.000 0.196 9 E C 0.853 177.486 176.600 0.054 0.000 1.047 9 E CA 1.697 58.091 56.400 -0.010 0.000 0.869 9 E CB -0.405 29.255 29.700 -0.067 0.000 0.836 9 E HN -0.222 8.086 8.360 -0.037 0.029 0.520 10 K N -1.598 118.886 120.400 0.140 0.000 2.353 10 K HA 0.065 nan 4.320 nan 0.000 0.195 10 K C -0.072 176.713 176.600 0.309 0.000 1.031 10 K CA -0.957 55.514 56.287 0.306 0.000 1.079 10 K CB 0.073 32.874 32.500 0.501 0.000 0.857 10 K HN -0.421 7.713 8.250 0.143 0.202 0.535 11 G N 0.171 109.017 108.800 0.076 0.000 2.149 11 G HA2 -0.239 nan 3.960 nan 0.000 0.235 11 G HA3 -0.239 nan 3.960 nan 0.000 0.235 11 G C 0.328 174.710 174.900 -0.863 0.000 1.018 11 G CA 0.858 45.777 45.100 -0.301 0.000 0.728 11 G HN 0.002 8.180 8.290 0.100 0.171 0.508 12 Y N 0.078 120.079 120.300 -0.498 0.000 2.490 12 Y HA -0.126 nan 4.550 nan 0.000 0.285 12 Y C -0.353 175.429 175.900 -0.195 0.000 1.117 12 Y CA 0.769 58.642 58.100 -0.378 0.000 1.262 12 Y CB 0.732 39.170 38.460 -0.036 0.000 1.043 12 Y HN -0.487 7.939 8.280 0.244 0.000 0.553 13 V N 0.904 120.849 119.914 0.052 0.000 2.435 13 V HA 0.122 nan 4.120 nan 0.000 0.290 13 V C -0.027 176.092 176.094 0.042 0.000 1.030 13 V CA -1.231 61.122 62.300 0.088 0.000 0.881 13 V CB 0.961 32.897 31.823 0.189 0.000 0.983 13 V HN -0.709 7.474 8.190 0.049 0.037 0.445 14 T N 4.757 119.341 114.554 0.050 0.000 2.816 14 T HA 0.346 nan 4.350 nan 0.000 0.282 14 T C -0.906 173.841 174.700 0.080 0.000 0.993 14 T CA -2.176 59.950 62.100 0.044 0.000 0.994 14 T CB -0.564 68.326 68.868 0.036 0.000 1.025 14 T HN 0.026 8.301 8.240 0.059 0.000 0.529 15 P HA -0.077 nan 4.420 nan 0.000 0.270 15 P C -1.050 176.293 177.300 0.072 0.000 1.223 15 P CA -0.356 62.797 63.100 0.088 0.000 0.785 15 P CB 0.348 32.089 31.700 0.068 0.000 0.923 16 V N 3.364 123.319 119.914 0.068 0.000 2.599 16 V HA -0.131 nan 4.120 nan 0.000 0.300 16 V C -0.269 175.824 176.094 -0.003 0.000 1.034 16 V CA 0.584 62.881 62.300 -0.005 0.000 1.115 16 V CB -0.561 31.250 31.823 -0.019 0.000 0.934 16 V HN 0.119 8.374 8.190 0.109 0.000 0.485 17 K N 6.816 127.193 120.400 -0.039 0.000 2.288 17 K HA 0.242 nan 4.320 nan 0.000 0.234 17 K C -1.291 175.191 176.600 -0.198 0.000 1.037 17 K CA -1.546 54.714 56.287 -0.045 0.000 0.914 17 K CB 1.621 34.185 32.500 0.106 0.000 1.197 17 K HN -0.114 8.095 8.250 -0.069 0.000 0.471 18 N N 0.556 119.115 118.700 -0.234 0.000 2.461 18 N HA 0.215 nan 4.740 nan 0.000 0.284 18 N C -0.753 174.510 175.510 -0.411 0.000 1.049 18 N CA -0.824 52.070 53.050 -0.261 0.000 0.889 18 N CB 1.264 39.717 38.487 -0.056 0.000 1.365 18 N HN 0.304 8.610 8.380 -0.123 0.000 0.499 19 Q N 2.389 121.811 119.800 -0.630 0.000 2.369 19 Q HA -0.133 nan 4.340 nan 0.000 0.206 19 Q C 0.978 177.053 176.000 0.126 0.000 0.963 19 Q CA 0.537 56.066 55.803 -0.457 0.000 0.894 19 Q CB 0.484 28.946 28.738 -0.459 0.000 0.965 19 Q HN 0.488 8.431 8.270 -0.545 0.000 0.475 20 G N -0.252 108.574 108.800 0.042 0.000 2.575 20 G HA2 -0.477 nan 3.960 nan 0.000 0.267 20 G HA3 -0.477 nan 3.960 nan 0.000 0.267 20 G C -0.483 174.431 174.900 0.022 0.000 1.264 20 G CA 0.153 45.288 45.100 0.059 0.000 0.935 20 G HN -0.366 8.218 8.290 -0.043 -0.319 0.568 21 Q N 2.825 122.634 119.800 0.014 0.000 3.179 21 Q HA 0.071 nan 4.340 nan 0.000 0.328 21 Q C -1.296 174.719 176.000 0.026 0.000 1.336 21 Q CA -0.559 55.241 55.803 -0.005 0.000 0.939 21 Q CB -2.057 26.671 28.738 -0.018 0.000 1.658 21 Q HN 0.034 8.314 8.270 0.017 0.000 0.486 22 c N -1.368 117.272 118.600 0.068 0.000 2.716 22 c HA 0.187 nan 4.570 nan 0.000 0.366 22 c C -0.620 173.555 174.090 0.141 0.000 1.073 22 c CA -0.420 55.977 56.329 0.112 0.000 1.260 22 c CB 2.271 44.877 42.510 0.161 0.000 1.755 22 c HN 0.183 8.369 8.230 0.064 0.083 0.475 23 G N 6.036 114.922 108.800 0.142 0.000 2.916 23 G HA2 0.063 nan 3.960 nan 0.000 0.280 23 G HA3 0.063 nan 3.960 nan 0.000 0.280 23 G C -1.496 173.561 174.900 0.263 0.000 0.758 23 G CA 0.276 45.482 45.100 0.177 0.000 1.993 23 G HN 0.244 8.607 8.290 0.123 0.000 0.564 24 S N 0.873 116.683 115.700 0.184 0.000 2.741 24 S HA 0.392 nan 4.470 nan 0.000 0.247 24 S C 0.817 175.288 174.600 -0.215 0.000 1.050 24 S CA -2.258 55.898 58.200 -0.074 0.000 1.025 24 S CB 0.148 63.301 63.200 -0.077 0.000 0.897 24 S HN -0.158 8.218 8.310 0.171 0.037 0.508 25 S N 2.527 118.251 115.700 0.040 0.000 2.420 25 S HA -0.221 nan 4.470 nan 0.000 0.237 25 S C 1.062 175.602 174.600 -0.100 0.000 1.023 25 S CA 2.688 60.876 58.200 -0.021 0.000 0.991 25 S CB -0.406 62.756 63.200 -0.063 0.000 0.792 25 S HN -0.196 8.214 8.310 0.166 0.000 0.488 26 W N -0.013 121.261 121.300 -0.043 0.000 2.363 26 W HA -0.202 nan 4.660 nan 0.000 0.296 26 W C 0.928 177.350 176.519 -0.162 0.000 1.212 26 W CA 0.980 58.244 57.345 -0.134 0.000 1.260 26 W CB -1.077 28.300 29.460 -0.138 0.000 1.131 26 W HN -0.212 8.031 8.180 0.156 0.031 0.530 27 A N -0.204 121.975 122.820 -1.068 0.000 1.897 27 A HA -0.216 nan 4.320 nan 0.000 0.215 27 A C 2.328 179.502 177.584 -0.685 0.000 1.181 27 A CA 2.465 53.859 52.037 -1.071 0.000 0.620 27 A CB -0.996 17.083 19.000 -1.535 0.000 0.821 27 A HN 0.106 7.119 8.150 -1.693 0.121 0.443 28 F N -1.037 118.623 119.950 -0.483 0.000 2.206 28 F HA -0.228 nan 4.527 nan 0.000 0.298 28 F C 2.407 178.062 175.800 -0.242 0.000 1.090 28 F CA 2.889 60.682 58.000 -0.344 0.000 1.323 28 F CB 0.132 38.924 39.000 -0.347 0.000 1.028 28 F HN -0.462 7.678 8.300 -0.267 0.000 0.492 29 S N 0.508 116.157 115.700 -0.086 0.000 2.383 29 S HA -0.299 nan 4.470 nan 0.000 0.227 29 S C 1.213 175.795 174.600 -0.030 0.000 1.026 29 S CA 2.857 61.011 58.200 -0.076 0.000 0.981 29 S CB -0.199 62.931 63.200 -0.117 0.000 0.818 29 S HN 0.397 8.640 8.310 -0.111 0.000 0.472 30 A N -1.453 121.298 122.820 -0.114 0.000 1.858 30 A HA -0.146 nan 4.320 nan 0.000 0.216 30 A C 2.127 179.784 177.584 0.122 0.000 1.190 30 A CA 3.103 55.088 52.037 -0.088 0.000 0.617 30 A CB -1.014 17.812 19.000 -0.291 0.000 0.827 30 A HN -0.113 7.920 8.150 -0.176 0.011 0.443 31 T N -3.527 111.003 114.554 -0.040 0.000 2.788 31 T HA -0.140 nan 4.350 nan 0.000 0.268 31 T C 1.796 176.512 174.700 0.028 0.000 1.044 31 T CA 3.277 65.363 62.100 -0.025 0.000 1.139 31 T CB -0.602 68.164 68.868 -0.169 0.000 0.867 31 T HN -0.070 8.067 8.240 -0.172 0.000 0.454 32 G N 2.073 110.886 108.800 0.023 0.000 2.446 32 G HA2 -0.315 nan 3.960 nan 0.000 0.217 32 G HA3 -0.315 nan 3.960 nan 0.000 0.217 32 G C 1.620 176.576 174.900 0.093 0.000 1.168 32 G CA 1.626 46.758 45.100 0.053 0.000 0.771 32 G HN -0.483 7.786 8.290 -0.015 0.013 0.551 33 A N 1.572 124.479 122.820 0.145 0.000 1.930 33 A HA -0.155 nan 4.320 nan 0.000 0.217 33 A C 2.054 179.699 177.584 0.102 0.000 1.175 33 A CA 1.976 54.105 52.037 0.153 0.000 0.627 33 A CB -0.519 18.638 19.000 0.261 0.000 0.815 33 A HN -0.159 8.093 8.150 0.171 0.000 0.443 34 L N -0.817 120.486 121.223 0.133 0.000 2.056 34 L HA -0.386 nan 4.340 nan 0.000 0.207 34 L C 1.722 178.624 176.870 0.053 0.000 1.078 34 L CA 2.622 57.509 54.840 0.079 0.000 0.749 34 L CB 0.055 42.191 42.059 0.127 0.000 0.901 34 L HN -0.443 7.837 8.230 0.204 0.072 0.433 35 E N -2.215 118.020 120.200 0.059 0.000 2.118 35 E HA -0.326 nan 4.350 nan 0.000 0.195 35 E C 2.771 179.399 176.600 0.046 0.000 0.992 35 E CA 2.700 59.130 56.400 0.050 0.000 0.804 35 E CB -0.496 29.230 29.700 0.042 0.000 0.741 35 E HN 0.455 8.749 8.360 0.068 0.107 0.458 36 G N -2.486 106.346 108.800 0.053 0.000 2.402 36 G HA2 -0.209 nan 3.960 nan 0.000 0.216 36 G HA3 -0.209 nan 3.960 nan 0.000 0.216 36 G C 1.385 176.270 174.900 -0.025 0.000 1.162 36 G CA 1.275 46.412 45.100 0.061 0.000 0.777 36 G HN -0.101 8.220 8.290 0.065 0.009 0.539 37 Q N 1.878 121.672 119.800 -0.009 0.000 2.119 37 Q HA -0.164 nan 4.340 nan 0.000 0.201 37 Q C 2.113 178.078 176.000 -0.058 0.000 0.972 37 Q CA 2.189 57.970 55.803 -0.037 0.000 0.847 37 Q CB -0.589 28.138 28.738 -0.018 0.000 0.903 37 Q HN -0.549 7.655 8.270 0.015 0.075 0.433 38 M N -1.898 117.686 119.600 -0.026 0.000 2.175 38 M HA -0.220 nan 4.480 nan 0.000 0.264 38 M C 1.984 178.244 176.300 -0.066 0.000 1.063 38 M CA 1.660 56.944 55.300 -0.027 0.000 1.119 38 M CB -1.289 31.320 32.600 0.014 0.000 1.377 38 M HN 0.355 8.644 8.290 -0.001 0.000 0.415 39 F N -1.005 118.810 119.950 -0.224 0.000 2.186 39 F HA -0.272 nan 4.527 nan 0.000 0.299 39 F C 1.438 176.988 175.800 -0.418 0.000 1.090 39 F CA 3.786 61.594 58.000 -0.319 0.000 1.307 39 F CB -0.021 38.719 39.000 -0.433 0.000 1.019 39 F HN -0.254 8.067 8.300 0.045 0.006 0.489 40 R N -1.018 119.216 120.500 -0.443 0.000 2.152 40 R HA -0.286 nan 4.340 nan 0.000 0.232 40 R C 2.230 178.381 176.300 -0.248 0.000 1.117 40 R CA 2.751 58.631 56.100 -0.368 0.000 0.981 40 R CB -0.216 29.991 30.300 -0.155 0.000 0.870 40 R HN -0.226 7.771 8.270 -0.318 0.082 0.451 41 K N -2.042 118.234 120.400 -0.208 0.000 2.202 41 K HA -0.073 nan 4.320 nan 0.000 0.201 41 K C 1.360 177.859 176.600 -0.168 0.000 1.051 41 K CA 2.262 58.462 56.287 -0.145 0.000 0.977 41 K CB 0.735 33.182 32.500 -0.088 0.000 0.792 41 K HN -0.177 7.809 8.250 -0.199 0.145 0.469 42 T N -8.648 105.774 114.554 -0.220 0.000 2.971 42 T HA 0.201 nan 4.350 nan 0.000 0.252 42 T C 1.218 175.737 174.700 -0.301 0.000 1.022 42 T CA -0.238 61.743 62.100 -0.197 0.000 0.980 42 T CB 1.110 69.909 68.868 -0.116 0.000 1.044 42 T HN 0.067 8.052 8.240 -0.252 0.104 0.501 43 G N 3.308 111.748 108.800 -0.600 0.000 2.153 43 G HA2 -0.455 nan 3.960 nan 0.000 0.252 43 G HA3 -0.455 nan 3.960 nan 0.000 0.252 43 G C -1.248 173.357 174.900 -0.492 0.000 0.994 43 G CA 0.646 45.221 45.100 -0.875 0.000 0.698 43 G HN 0.274 8.037 8.290 -0.685 0.116 0.521 44 R N -0.633 119.730 120.500 -0.228 0.000 2.476 44 R HA 0.239 nan 4.340 nan 0.000 0.305 44 R C -1.571 174.887 176.300 0.264 0.000 0.965 44 R CA -1.193 54.952 56.100 0.074 0.000 0.867 44 R CB 2.284 32.593 30.300 0.016 0.000 1.176 44 R HN -0.420 7.624 8.270 -0.295 0.049 0.447 45 L N 6.655 128.089 121.223 0.351 0.000 2.255 45 L HA 0.227 nan 4.340 nan 0.000 0.289 45 L C -1.390 175.546 176.870 0.110 0.000 1.046 45 L CA -0.270 54.706 54.840 0.226 0.000 0.816 45 L CB 0.880 42.975 42.059 0.061 0.000 1.197 45 L HN 0.451 8.873 8.230 0.320 0.000 0.427 46 I N 5.410 126.033 120.570 0.089 0.000 2.433 46 I HA 0.170 nan 4.170 nan 0.000 0.292 46 I C -1.648 174.499 176.117 0.050 0.000 1.001 46 I CA -1.512 59.827 61.300 0.064 0.000 1.119 46 I CB 2.873 40.912 38.000 0.065 0.000 1.289 46 I HN -0.081 8.188 8.210 0.099 0.000 0.438 47 S N 4.823 120.547 115.700 0.039 0.000 2.505 47 S HA 0.069 nan 4.470 nan 0.000 0.276 47 S C -0.588 174.024 174.600 0.019 0.000 1.274 47 S CA -0.502 57.713 58.200 0.025 0.000 1.053 47 S CB 0.187 63.401 63.200 0.023 0.000 0.919 47 S HN -0.011 8.323 8.310 0.040 0.000 0.490 48 L N 6.148 127.370 121.223 -0.001 0.000 2.399 48 L HA 0.398 nan 4.340 nan 0.000 0.265 48 L C -0.915 175.914 176.870 -0.069 0.000 1.089 48 L CA -1.683 53.153 54.840 -0.008 0.000 0.802 48 L CB 1.519 43.580 42.059 0.003 0.000 1.180 48 L HN 0.586 9.193 8.230 -0.009 -0.382 0.454 49 S N 0.360 116.025 115.700 -0.058 0.000 2.448 49 S HA -0.070 nan 4.470 nan 0.000 0.279 49 S C -0.415 174.017 174.600 -0.281 0.000 1.195 49 S CA -0.608 57.511 58.200 -0.136 0.000 1.051 49 S CB 0.810 63.956 63.200 -0.091 0.000 0.948 49 S HN 0.126 8.437 8.310 0.002 0.000 0.493 50 E N 5.328 125.277 120.200 -0.418 0.000 2.170 50 E HA -0.278 nan 4.350 nan 0.000 0.191 50 E C 1.666 178.031 176.600 -0.392 0.000 0.981 50 E CA 2.920 58.946 56.400 -0.623 0.000 0.830 50 E CB -0.286 28.644 29.700 -1.282 0.000 0.775 50 E HN 0.279 8.406 8.360 -0.388 0.000 0.470 51 Q N 0.064 119.736 119.800 -0.214 0.000 2.170 51 Q HA -0.306 nan 4.340 nan 0.000 0.203 51 Q C 2.254 177.920 176.000 -0.556 0.000 0.976 51 Q CA 2.936 58.615 55.803 -0.207 0.000 0.858 51 Q CB -0.619 28.082 28.738 -0.062 0.000 0.907 51 Q HN -0.106 8.052 8.270 -0.152 0.020 0.433 52 N N -1.096 117.077 118.700 -0.879 0.000 2.069 52 N HA -0.277 nan 4.740 nan 0.000 0.191 52 N C 2.148 177.420 175.510 -0.396 0.000 1.031 52 N CA 2.973 55.534 53.050 -0.815 0.000 0.852 52 N CB -0.260 37.985 38.487 -0.403 0.000 1.018 52 N HN 0.412 8.332 8.380 -0.739 0.016 0.423 53 L N -0.963 120.066 121.223 -0.324 0.000 1.994 53 L HA -0.373 nan 4.340 nan 0.000 0.208 53 L C 1.725 178.572 176.870 -0.038 0.000 1.071 53 L CA 2.925 57.624 54.840 -0.235 0.000 0.745 53 L CB -0.387 41.584 42.059 -0.148 0.000 0.892 53 L HN 0.004 8.034 8.230 -0.334 0.000 0.431 54 V N -1.047 118.846 119.914 -0.035 0.000 2.324 54 V HA -0.598 nan 4.120 nan 0.000 0.250 54 V C 1.708 177.842 176.094 0.067 0.000 1.060 54 V CA 3.490 65.870 62.300 0.135 0.000 1.042 54 V CB -0.573 31.277 31.823 0.045 0.000 0.650 54 V HN 0.023 8.087 8.190 -0.210 0.000 0.450 55 D N -3.326 117.062 120.400 -0.020 0.000 2.271 55 D HA -0.016 nan 4.640 nan 0.000 0.206 55 D C 2.362 178.648 176.300 -0.023 0.000 0.967 55 D CA 2.003 56.017 54.000 0.022 0.000 0.867 55 D CB 0.065 40.941 40.800 0.127 0.000 0.960 55 D HN -0.062 8.241 8.370 -0.093 0.011 0.509 56 c N -1.016 117.486 118.600 -0.163 0.000 3.188 56 c HA 0.217 nan 4.570 nan 0.000 0.315 56 c C 0.284 174.109 174.090 -0.440 0.000 1.285 56 c CA -0.028 56.150 56.329 -0.252 0.000 1.729 56 c CB 0.424 42.805 42.510 -0.216 0.000 2.257 56 c HN -0.186 7.808 8.230 -0.236 0.095 0.645 57 S N 0.159 115.537 115.700 -0.536 0.000 2.754 57 S HA 0.047 nan 4.470 nan 0.000 0.223 57 S C 2.325 176.802 174.600 -0.205 0.000 0.951 57 S CA 0.447 58.415 58.200 -0.386 0.000 0.954 57 S CB -0.568 62.441 63.200 -0.319 0.000 0.780 57 S HN 0.038 8.090 8.310 -0.430 0.000 0.509 58 G N 4.317 113.022 108.800 -0.159 0.000 2.491 58 G HA2 -0.241 nan 3.960 nan 0.000 0.218 58 G HA3 -0.241 nan 3.960 nan 0.000 0.218 58 G C -1.061 173.752 174.900 -0.145 0.000 1.180 58 G CA 2.611 47.627 45.100 -0.140 0.000 0.774 58 G HN 0.657 8.767 8.290 -0.147 0.092 0.562 59 P HA -0.118 nan 4.420 nan 0.000 0.219 59 P C 1.011 178.225 177.300 -0.143 0.000 1.146 59 P CA 1.706 64.753 63.100 -0.089 0.000 0.808 59 P CB -0.112 31.571 31.700 -0.027 0.000 0.779 60 E N -3.008 117.095 120.200 -0.162 0.000 2.482 60 E HA -0.024 nan 4.350 nan 0.000 0.196 60 E C 0.669 176.895 176.600 -0.624 0.000 1.047 60 E CA 0.490 56.739 56.400 -0.251 0.000 0.869 60 E CB 0.365 30.006 29.700 -0.100 0.000 0.836 60 E HN -0.479 7.665 8.360 -0.121 0.143 0.520 61 G N -1.065 107.403 108.800 -0.553 0.000 2.211 61 G HA2 -0.275 nan 3.960 nan 0.000 0.201 61 G HA3 -0.275 nan 3.960 nan 0.000 0.201 61 G C 0.042 174.656 174.900 -0.477 0.000 0.997 61 G CA -0.135 44.532 45.100 -0.722 0.000 0.652 61 G HN 0.060 7.948 8.290 -0.359 0.186 0.500 62 N N 2.033 120.483 118.700 -0.418 0.000 2.503 62 N HA -0.017 nan 4.740 nan 0.000 0.267 62 N C -1.264 174.041 175.510 -0.343 0.000 1.214 62 N CA 0.662 53.416 53.050 -0.495 0.000 0.959 62 N CB 0.671 38.671 38.487 -0.812 0.000 1.142 62 N HN -0.491 7.592 8.380 -0.408 0.053 0.455 63 E N -0.901 119.108 120.200 -0.319 0.000 2.989 63 E HA 0.184 nan 4.350 nan 0.000 0.207 63 E C -0.263 176.338 176.600 0.001 0.000 0.989 63 E CA -1.257 55.065 56.400 -0.130 0.000 1.186 63 E CB 0.718 30.360 29.700 -0.097 0.000 1.141 63 E HN 0.539 8.614 8.360 -0.476 0.000 0.454 64 G N -1.500 107.362 108.800 0.103 0.000 2.634 64 G HA2 -0.538 nan 3.960 nan 0.000 0.318 64 G HA3 -0.538 nan 3.960 nan 0.000 0.318 64 G C -0.940 174.214 174.900 0.423 0.000 1.207 64 G CA 1.851 47.148 45.100 0.328 0.000 0.987 64 G HN -0.571 7.711 8.290 -0.015 0.000 0.547 65 c N 4.179 122.924 118.600 0.241 0.000 2.562 65 c HA 0.187 nan 4.570 nan 0.000 0.266 65 c C 1.276 175.477 174.090 0.184 0.000 1.382 65 c CA 0.685 57.145 56.329 0.217 0.000 1.742 65 c CB -1.180 41.405 42.510 0.124 0.000 1.812 65 c HN 0.121 8.780 8.230 0.163 -0.331 0.559 66 N N -0.288 118.497 118.700 0.141 0.000 2.268 66 N HA 0.017 nan 4.740 nan 0.000 0.204 66 N C -0.241 175.309 175.510 0.068 0.000 1.124 66 N CA 0.301 53.399 53.050 0.081 0.000 0.838 66 N CB 0.657 39.163 38.487 0.033 0.000 0.994 66 N HN -0.041 8.359 8.380 0.135 0.061 0.489 67 G N -2.475 106.409 108.800 0.140 0.000 2.570 67 G HA2 -0.228 nan 3.960 nan 0.000 0.686 67 G HA3 -0.228 nan 3.960 nan 0.000 0.686 67 G C -2.202 172.456 174.900 -0.404 0.000 1.257 67 G CA -0.532 44.584 45.100 0.027 0.000 0.846 67 G HN -0.146 8.231 8.290 0.286 0.085 0.627 68 G N -1.481 106.932 108.800 -0.646 0.000 2.348 68 G HA2 0.630 nan 3.960 nan 0.000 0.296 68 G HA3 0.630 nan 3.960 nan 0.000 0.296 68 G C -1.747 172.821 174.900 -0.553 0.000 1.258 68 G CA -0.036 44.503 45.100 -0.935 0.000 0.868 68 G HN -0.481 7.623 8.290 -0.310 0.000 0.488 69 L N -0.050 120.866 121.223 -0.512 0.000 2.424 69 L HA 0.467 nan 4.340 nan 0.000 0.258 69 L C -0.093 176.578 176.870 -0.332 0.000 0.995 69 L CA -0.853 53.725 54.840 -0.437 0.000 0.821 69 L CB 3.480 45.017 42.059 -0.870 0.000 1.383 69 L HN 0.742 8.998 8.230 -0.552 -0.357 0.410 70 M N 0.903 120.304 119.600 -0.332 0.000 2.117 70 M HA -0.341 nan 4.480 nan 0.000 0.262 70 M C 1.017 176.781 176.300 -0.894 0.000 1.065 70 M CA 3.740 58.709 55.300 -0.552 0.000 1.114 70 M CB -0.524 31.788 32.600 -0.481 0.000 1.361 70 M HN 0.440 8.558 8.290 -0.286 0.000 0.408 71 D N -1.917 118.084 120.400 -0.666 0.000 2.144 71 D HA -0.153 nan 4.640 nan 0.000 0.199 71 D C 2.019 177.962 176.300 -0.596 0.000 0.984 71 D CA 3.516 57.055 54.000 -0.768 0.000 0.834 71 D CB -0.246 40.190 40.800 -0.608 0.000 0.955 71 D HN -0.383 7.661 8.370 -0.543 0.000 0.465 72 Y N -0.279 119.770 120.300 -0.418 0.000 2.224 72 Y HA -0.300 nan 4.550 nan 0.000 0.289 72 Y C 1.758 177.529 175.900 -0.215 0.000 1.146 72 Y CA 1.126 59.054 58.100 -0.286 0.000 1.182 72 Y CB -0.755 37.524 38.460 -0.302 0.000 0.983 72 Y HN -0.694 7.251 8.280 -0.558 0.000 0.524 73 A N 0.039 122.795 122.820 -0.106 0.000 1.902 73 A HA -0.287 nan 4.320 nan 0.000 0.217 73 A C 2.090 179.698 177.584 0.039 0.000 1.181 73 A CA 3.118 55.145 52.037 -0.016 0.000 0.623 73 A CB -1.027 17.930 19.000 -0.072 0.000 0.818 73 A HN -0.301 7.608 8.150 -0.232 0.101 0.443 74 F N -2.290 117.609 119.950 -0.086 0.000 2.234 74 F HA -0.231 nan 4.527 nan 0.000 0.299 74 F C 2.268 178.052 175.800 -0.027 0.000 1.087 74 F CA 1.279 59.222 58.000 -0.095 0.000 1.340 74 F CB -1.038 37.815 39.000 -0.245 0.000 1.031 74 F HN 0.097 7.974 8.300 -0.569 0.081 0.500 75 Q N 0.059 119.906 119.800 0.079 0.000 2.084 75 Q HA -0.368 nan 4.340 nan 0.000 0.202 75 Q C 1.767 177.843 176.000 0.128 0.000 0.978 75 Q CA 2.816 58.717 55.803 0.163 0.000 0.844 75 Q CB -0.706 28.112 28.738 0.134 0.000 0.898 75 Q HN 0.167 8.174 8.270 -0.099 0.204 0.426 76 Y N 0.287 120.603 120.300 0.025 0.000 2.128 76 Y HA -0.456 nan 4.550 nan 0.000 0.284 76 Y C 1.891 177.786 175.900 -0.009 0.000 1.154 76 Y CA 3.881 61.977 58.100 -0.008 0.000 1.149 76 Y CB -0.351 38.097 38.460 -0.020 0.000 0.976 76 Y HN -0.159 8.177 8.280 0.222 0.077 0.505 77 V N -1.737 118.100 119.914 -0.129 0.000 2.392 77 V HA -0.466 nan 4.120 nan 0.000 0.249 77 V C 3.139 179.130 176.094 -0.172 0.000 1.059 77 V CA 3.465 65.650 62.300 -0.191 0.000 1.051 77 V CB -1.390 30.476 31.823 0.071 0.000 0.658 77 V HN -0.066 8.221 8.190 0.161 0.000 0.455 78 Q N 0.469 120.241 119.800 -0.048 0.000 1.921 78 Q HA -0.349 nan 4.340 nan 0.000 0.208 78 Q C 2.328 178.273 176.000 -0.091 0.000 0.994 78 Q CA 3.174 58.965 55.803 -0.020 0.000 0.857 78 Q CB -0.225 28.555 28.738 0.070 0.000 0.925 78 Q HN -0.043 8.157 8.270 0.034 0.090 0.421 79 D N -0.445 119.899 120.400 -0.095 0.000 2.172 79 D HA -0.297 nan 4.640 nan 0.000 0.196 79 D C 2.767 178.953 176.300 -0.190 0.000 0.999 79 D CA 2.926 56.861 54.000 -0.108 0.000 0.856 79 D CB -0.647 40.112 40.800 -0.069 0.000 0.934 79 D HN -0.136 8.205 8.370 -0.049 0.000 0.453 80 N N -1.613 116.855 118.700 -0.386 0.000 2.300 80 N HA -0.143 nan 4.740 nan 0.000 0.179 80 N C 1.314 176.650 175.510 -0.291 0.000 1.016 80 N CA 1.040 53.797 53.050 -0.489 0.000 0.876 80 N CB 1.036 38.859 38.487 -1.107 0.000 0.979 80 N HN 0.091 8.158 8.380 -0.478 0.026 0.432 81 G N -0.894 107.774 108.800 -0.220 0.000 2.131 81 G HA2 -0.292 nan 3.960 nan 0.000 0.223 81 G HA3 -0.292 nan 3.960 nan 0.000 0.223 81 G C -1.220 173.660 174.900 -0.032 0.000 0.990 81 G CA 0.402 45.451 45.100 -0.085 0.000 0.671 81 G HN 0.020 8.066 8.290 -0.253 0.092 0.521 82 G N -3.045 105.692 108.800 -0.105 0.000 2.339 82 G HA2 0.041 nan 3.960 nan 0.000 0.302 82 G HA3 0.041 nan 3.960 nan 0.000 0.302 82 G C -2.351 172.566 174.900 0.029 0.000 1.425 82 G CA 0.248 45.371 45.100 0.039 0.000 0.899 82 G HN -0.715 7.383 8.290 -0.261 0.035 0.619 83 L N -0.623 120.721 121.223 0.202 0.000 2.455 83 L HA 0.415 nan 4.340 nan 0.000 0.264 83 L C -1.896 175.172 176.870 0.330 0.000 0.968 83 L CA -1.232 53.766 54.840 0.264 0.000 0.827 83 L CB 4.138 46.297 42.059 0.168 0.000 1.317 83 L HN 0.221 8.568 8.230 0.195 0.000 0.407 84 D N 3.920 124.561 120.400 0.401 0.000 2.377 84 D HA 0.405 nan 4.640 nan 0.000 0.245 84 D C -0.761 175.663 176.300 0.207 0.000 1.196 84 D CA -0.288 53.910 54.000 0.330 0.000 0.962 84 D CB 1.723 42.782 40.800 0.433 0.000 1.127 84 D HN 0.184 9.139 8.370 0.469 -0.304 0.471 85 S N -1.601 114.205 115.700 0.177 0.000 2.617 85 S HA 0.381 nan 4.470 nan 0.000 0.269 85 S C 0.751 175.407 174.600 0.095 0.000 1.292 85 S CA -0.457 57.807 58.200 0.107 0.000 1.010 85 S CB 1.589 64.839 63.200 0.083 0.000 0.944 85 S HN 0.218 8.652 8.310 0.207 0.000 0.536 86 E N 2.225 122.458 120.200 0.055 0.000 2.204 86 E HA -0.342 nan 4.350 nan 0.000 0.195 86 E C 2.246 178.883 176.600 0.063 0.000 0.990 86 E CA 3.040 59.473 56.400 0.054 0.000 0.821 86 E CB -0.128 29.587 29.700 0.024 0.000 0.750 86 E HN 0.492 8.762 8.360 0.041 0.114 0.477 87 E N -0.001 120.217 120.200 0.031 0.000 2.106 87 E HA -0.182 nan 4.350 nan 0.000 0.192 87 E C 2.147 178.717 176.600 -0.049 0.000 0.984 87 E CA 2.399 58.795 56.400 -0.006 0.000 0.806 87 E CB -0.273 29.411 29.700 -0.027 0.000 0.750 87 E HN 0.384 8.732 8.360 0.030 0.030 0.458 88 S N -1.571 114.088 115.700 -0.069 0.000 2.528 88 S HA -0.147 nan 4.470 nan 0.000 0.219 88 S C 0.117 174.730 174.600 0.021 0.000 0.985 88 S CA 1.627 59.724 58.200 -0.170 0.000 0.914 88 S CB 1.109 64.095 63.200 -0.356 0.000 0.776 88 S HN -0.489 7.718 8.310 -0.019 0.091 0.526 89 Y N 2.157 122.449 120.300 -0.014 0.000 2.544 89 Y HA 0.110 nan 4.550 nan 0.000 0.347 89 Y C -3.180 172.744 175.900 0.040 0.000 1.089 89 Y CA -2.309 55.809 58.100 0.031 0.000 1.230 89 Y CB 0.255 38.761 38.460 0.077 0.000 1.101 89 Y HN -0.824 7.403 8.280 0.178 0.160 0.641 90 P HA -0.193 nan 4.420 nan 0.000 0.267 90 P C -1.938 175.497 177.300 0.225 0.000 1.200 90 P CA -0.309 62.905 63.100 0.190 0.000 0.772 90 P CB 0.836 32.606 31.700 0.117 0.000 0.855 91 Y N 2.225 122.561 120.300 0.060 0.000 2.359 91 Y HA -0.199 nan 4.550 nan 0.000 0.334 91 Y C -1.075 174.862 175.900 0.062 0.000 1.058 91 Y CA 0.019 58.145 58.100 0.045 0.000 1.244 91 Y CB 0.905 39.405 38.460 0.065 0.000 1.187 91 Y HN 0.123 8.569 8.280 0.278 0.000 0.510 92 E N 4.069 123.997 120.200 -0.453 0.000 2.490 92 E HA -0.028 nan 4.350 nan 0.000 0.209 92 E C 0.450 176.745 176.600 -0.508 0.000 0.971 92 E CA -0.664 55.533 56.400 -0.339 0.000 0.988 92 E CB 0.855 30.464 29.700 -0.152 0.000 1.029 92 E HN 0.709 9.187 8.360 -0.525 -0.433 0.496 93 A N -0.423 121.751 122.820 -1.077 0.000 2.872 93 A HA -0.306 nan 4.320 nan 0.000 0.273 93 A C -1.135 176.299 177.584 -0.248 0.000 1.442 93 A CA 1.198 52.828 52.037 -0.679 0.000 0.801 93 A CB -1.627 17.188 19.000 -0.310 0.000 1.031 93 A HN -0.226 6.973 8.150 -1.838 -0.152 0.582 94 T N -2.523 111.906 114.554 -0.209 0.000 2.769 94 T HA 0.083 nan 4.350 nan 0.000 0.306 94 T C -2.382 172.295 174.700 -0.039 0.000 1.400 94 T CA -0.596 61.456 62.100 -0.079 0.000 1.007 94 T CB 2.719 71.547 68.868 -0.066 0.000 1.392 94 T HN -0.514 7.528 8.240 -0.295 0.021 0.500 95 E N 2.055 122.256 120.200 0.001 0.000 2.081 95 E HA 0.156 nan 4.350 nan 0.000 0.281 95 E C -1.285 175.329 176.600 0.023 0.000 0.986 95 E CA -0.205 56.210 56.400 0.024 0.000 0.796 95 E CB 0.564 30.286 29.700 0.036 0.000 1.085 95 E HN 0.358 8.720 8.360 0.003 0.000 0.398 96 E N 5.415 125.639 120.200 0.039 0.000 2.447 96 E HA 0.161 nan 4.350 nan 0.000 0.251 96 E C -1.209 175.431 176.600 0.067 0.000 0.910 96 E CA -1.402 55.026 56.400 0.046 0.000 0.841 96 E CB 2.734 32.463 29.700 0.049 0.000 1.403 96 E HN -0.116 8.566 8.360 0.051 -0.291 0.400 97 S N -0.563 115.175 115.700 0.062 0.000 2.579 97 S HA 0.001 nan 4.470 nan 0.000 0.275 97 S C -0.136 174.537 174.600 0.122 0.000 1.345 97 S CA -0.446 57.795 58.200 0.069 0.000 1.031 97 S CB 0.921 64.148 63.200 0.045 0.000 0.892 97 S HN 0.070 8.408 8.310 0.047 0.000 0.529 98 c N 2.764 121.444 118.600 0.133 0.000 2.520 98 c HA 0.033 nan 4.570 nan 0.000 0.369 98 c C 0.252 174.463 174.090 0.203 0.000 1.244 98 c CA -0.388 56.071 56.329 0.217 0.000 1.677 98 c CB -1.552 41.065 42.510 0.177 0.000 2.324 98 c HN 0.605 8.894 8.230 0.100 0.000 0.557 99 K N 9.749 130.266 120.400 0.194 0.000 2.814 99 K HA 0.165 nan 4.320 nan 0.000 0.213 99 K C -1.600 174.998 176.600 -0.003 0.000 1.113 99 K CA -1.594 54.647 56.287 -0.076 0.000 1.145 99 K CB -0.575 31.678 32.500 -0.411 0.000 0.948 99 K HN 0.277 8.779 8.250 0.421 0.000 0.464 100 Y N 0.846 121.287 120.300 0.235 0.000 2.650 100 Y HA -0.306 nan 4.550 nan 0.000 0.331 100 Y C -0.900 175.093 175.900 0.155 0.000 1.165 100 Y CA 0.513 58.796 58.100 0.305 0.000 1.473 100 Y CB 0.284 38.940 38.460 0.328 0.000 1.224 100 Y HN -0.727 7.766 8.280 0.480 0.075 0.533 101 N N 8.777 127.164 118.700 -0.522 0.000 2.442 101 N HA 0.476 nan 4.740 nan 0.000 0.274 101 N C -1.870 173.212 175.510 -0.713 0.000 1.002 101 N CA -3.625 49.132 53.050 -0.488 0.000 0.910 101 N CB 1.134 39.523 38.487 -0.164 0.000 1.244 101 N HN -0.157 8.336 8.380 -0.309 -0.299 0.492 102 P HA -0.302 nan 4.420 nan 0.000 0.217 102 P C 1.142 178.257 177.300 -0.308 0.000 1.148 102 P CA 2.207 65.076 63.100 -0.384 0.000 0.828 102 P CB 0.294 31.889 31.700 -0.176 0.000 0.783 103 K N -2.098 118.027 120.400 -0.457 0.000 2.160 103 K HA -0.295 nan 4.320 nan 0.000 0.206 103 K C 1.335 177.560 176.600 -0.626 0.000 1.047 103 K CA 2.666 58.577 56.287 -0.627 0.000 0.930 103 K CB -0.036 31.864 32.500 -1.000 0.000 0.720 103 K HN -0.390 7.847 8.250 -0.465 -0.266 0.450 104 Y N -5.000 115.258 120.300 -0.070 0.000 2.681 104 Y HA 0.244 nan 4.550 nan 0.000 0.267 104 Y C -1.355 174.560 175.900 0.026 0.000 1.166 104 Y CA -2.708 55.382 58.100 -0.016 0.000 1.209 104 Y CB -1.304 37.153 38.460 -0.006 0.000 1.161 104 Y HN -0.524 7.466 8.280 -0.427 0.033 0.534 105 S N 0.066 115.818 115.700 0.087 0.000 2.600 105 S HA 0.111 nan 4.470 nan 0.000 0.265 105 S C -0.757 173.924 174.600 0.136 0.000 1.325 105 S CA 0.603 58.899 58.200 0.160 0.000 1.002 105 S CB 0.614 63.910 63.200 0.160 0.000 0.921 105 S HN -0.474 7.643 8.310 -0.026 0.178 0.554 106 V N 1.008 121.009 119.914 0.144 0.000 3.178 106 V HA 0.222 nan 4.120 nan 0.000 0.302 106 V C -1.498 174.646 176.094 0.084 0.000 1.262 106 V CA -0.536 61.823 62.300 0.097 0.000 1.030 106 V CB 4.171 36.050 31.823 0.094 0.000 1.074 106 V HN -0.091 8.290 8.190 0.186 -0.080 0.438 107 A N 1.578 124.429 122.820 0.052 0.000 2.429 107 A HA -0.385 nan 4.320 nan 0.000 0.290 107 A C -0.504 177.096 177.584 0.028 0.000 1.439 107 A CA 0.900 52.958 52.037 0.035 0.000 0.731 107 A CB -1.056 17.969 19.000 0.041 0.000 1.138 107 A HN 0.605 8.781 8.150 0.043 0.000 0.384 108 N N -2.053 116.661 118.700 0.023 0.000 2.457 108 N HA -0.132 nan 4.740 nan 0.000 0.180 108 N C -0.135 175.375 175.510 0.000 0.000 1.050 108 N CA 1.443 54.502 53.050 0.016 0.000 0.906 108 N CB 0.424 38.923 38.487 0.020 0.000 0.968 108 N HN 0.143 8.536 8.380 0.022 0.000 0.445 109 D N -1.022 119.377 120.400 -0.002 0.000 2.441 109 D HA 0.154 nan 4.640 nan 0.000 0.287 109 D C -1.827 174.468 176.300 -0.008 0.000 1.198 109 D CA -0.972 53.024 54.000 -0.007 0.000 0.894 109 D CB 0.078 40.873 40.800 -0.009 0.000 1.070 109 D HN -0.252 8.086 8.370 0.001 0.033 0.499 110 A N 1.547 124.365 122.820 -0.004 0.000 2.247 110 A HA 0.671 nan 4.320 nan 0.000 0.313 110 A C -1.102 176.491 177.584 0.015 0.000 1.109 110 A CA -0.974 51.064 52.037 0.003 0.000 0.890 110 A CB 2.460 21.472 19.000 0.020 0.000 1.239 110 A HN -0.304 7.843 8.150 -0.005 0.000 0.506 111 G N -2.789 106.027 108.800 0.026 0.000 2.428 111 G HA2 0.267 nan 3.960 nan 0.000 0.304 111 G HA3 0.267 nan 3.960 nan 0.000 0.304 111 G C -2.886 172.065 174.900 0.084 0.000 1.303 111 G CA 0.195 45.321 45.100 0.043 0.000 0.825 111 G HN -0.411 7.878 8.290 -0.001 0.000 0.484 112 F N -4.401 115.450 119.950 -0.164 0.000 2.678 112 F HA 0.784 nan 4.527 nan 0.000 0.308 112 F C -2.871 172.753 175.800 -0.293 0.000 1.118 112 F CA -1.946 55.889 58.000 -0.275 0.000 0.959 112 F CB 2.426 41.371 39.000 -0.091 0.000 1.305 112 F HN -0.203 7.891 8.300 -0.344 0.000 0.443 113 V N -0.321 119.351 119.914 -0.404 0.000 2.656 113 V HA 0.326 nan 4.120 nan 0.000 0.307 113 V C -1.464 174.490 176.094 -0.233 0.000 1.051 113 V CA -2.016 60.008 62.300 -0.460 0.000 0.893 113 V CB 3.160 34.544 31.823 -0.733 0.000 0.999 113 V HN 0.789 8.673 8.190 -0.511 0.000 0.426 114 D N 6.189 126.547 120.400 -0.071 0.000 2.168 114 D HA 0.565 nan 4.640 nan 0.000 0.246 114 D C -1.726 174.600 176.300 0.044 0.000 1.050 114 D CA -0.661 53.362 54.000 0.037 0.000 0.857 114 D CB 2.224 43.062 40.800 0.064 0.000 1.169 114 D HN -0.148 8.157 8.370 -0.107 0.000 0.453 115 I N 1.768 122.389 120.570 0.084 0.000 2.428 115 I HA 0.154 nan 4.170 nan 0.000 0.296 115 I C -1.560 174.593 176.117 0.060 0.000 0.985 115 I CA -2.998 58.361 61.300 0.098 0.000 1.260 115 I CB 0.656 38.736 38.000 0.133 0.000 1.389 115 I HN 0.103 8.367 8.210 0.090 0.000 0.484 116 P HA -0.076 nan 4.420 nan 0.000 0.269 116 P C -1.067 176.254 177.300 0.035 0.000 1.211 116 P CA -0.208 62.916 63.100 0.040 0.000 0.781 116 P CB 0.236 31.961 31.700 0.042 0.000 0.877 117 K N 2.376 122.792 120.400 0.027 0.000 3.358 117 K HA -0.019 nan 4.320 nan 0.000 0.297 117 K C -0.923 175.698 176.600 0.035 0.000 1.064 117 K CA -0.238 56.063 56.287 0.023 0.000 1.144 117 K CB -1.581 30.930 32.500 0.018 0.000 1.289 117 K HN 0.258 8.523 8.250 0.025 0.000 0.372 118 Q N -0.756 119.071 119.800 0.046 0.000 2.347 118 Q HA 0.244 nan 4.340 nan 0.000 0.271 118 Q C -0.242 175.814 176.000 0.092 0.000 1.064 118 Q CA -0.827 55.014 55.803 0.064 0.000 0.800 118 Q CB 3.363 32.135 28.738 0.056 0.000 1.304 118 Q HN -0.242 7.952 8.270 0.044 0.102 0.438 119 E N 4.997 125.281 120.200 0.140 0.000 2.150 119 E HA -0.430 nan 4.350 nan 0.000 0.193 119 E C 1.250 177.985 176.600 0.225 0.000 0.985 119 E CA 3.632 60.190 56.400 0.263 0.000 0.814 119 E CB -0.210 29.710 29.700 0.368 0.000 0.752 119 E HN 0.612 9.049 8.360 0.129 0.000 0.466 120 K N -0.354 120.115 120.400 0.115 0.000 2.057 120 K HA -0.266 nan 4.320 nan 0.000 0.207 120 K C 1.423 178.065 176.600 0.070 0.000 1.049 120 K CA 3.362 59.685 56.287 0.059 0.000 0.931 120 K CB -0.692 31.829 32.500 0.034 0.000 0.714 120 K HN 0.178 8.470 8.250 0.100 0.017 0.440 121 A N -1.306 121.561 122.820 0.079 0.000 1.898 121 A HA -0.140 nan 4.320 nan 0.000 0.216 121 A C 2.275 179.917 177.584 0.097 0.000 1.181 121 A CA 2.501 54.584 52.037 0.077 0.000 0.620 121 A CB -1.057 17.984 19.000 0.068 0.000 0.819 121 A HN -0.113 8.084 8.150 0.079 0.000 0.442 122 L N -0.619 120.669 121.223 0.109 0.000 2.046 122 L HA -0.296 nan 4.340 nan 0.000 0.208 122 L C 1.593 178.576 176.870 0.188 0.000 1.077 122 L CA 2.831 57.724 54.840 0.089 0.000 0.747 122 L CB -0.309 41.724 42.059 -0.044 0.000 0.896 122 L HN -0.106 8.117 8.230 0.112 0.074 0.432 123 M N -1.144 118.623 119.600 0.279 0.000 2.086 123 M HA -0.542 nan 4.480 nan 0.000 0.261 123 M C 1.866 178.229 176.300 0.105 0.000 1.067 123 M CA 4.364 59.744 55.300 0.133 0.000 1.116 123 M CB -0.302 32.178 32.600 -0.201 0.000 1.348 123 M HN 0.306 8.655 8.290 0.279 0.108 0.407 124 K N -1.796 118.657 120.400 0.087 0.000 2.148 124 K HA -0.335 nan 4.320 nan 0.000 0.204 124 K C 2.243 178.916 176.600 0.122 0.000 1.050 124 K CA 2.953 59.300 56.287 0.100 0.000 0.942 124 K CB -0.271 32.271 32.500 0.070 0.000 0.724 124 K HN -0.443 7.852 8.250 0.075 0.000 0.446 125 A N -0.398 122.489 122.820 0.111 0.000 1.898 125 A HA -0.150 nan 4.320 nan 0.000 0.216 125 A C 2.165 179.795 177.584 0.076 0.000 1.181 125 A CA 3.121 55.189 52.037 0.052 0.000 0.620 125 A CB -0.635 18.396 19.000 0.052 0.000 0.819 125 A HN -0.361 7.755 8.150 0.116 0.103 0.442 126 V N -0.823 119.223 119.914 0.220 0.000 2.343 126 V HA -0.445 nan 4.120 nan 0.000 0.247 126 V C 2.261 178.678 176.094 0.538 0.000 1.051 126 V CA 4.232 66.761 62.300 0.382 0.000 1.036 126 V CB -1.192 30.965 31.823 0.556 0.000 0.654 126 V HN -0.017 8.314 8.190 0.234 0.000 0.451 127 A N -2.365 120.729 122.820 0.458 0.000 2.015 127 A HA -0.215 nan 4.320 nan 0.000 0.219 127 A C 1.596 179.400 177.584 0.367 0.000 1.163 127 A CA 3.254 55.518 52.037 0.379 0.000 0.646 127 A CB -0.235 18.951 19.000 0.308 0.000 0.806 127 A HN -0.157 8.244 8.150 0.418 0.000 0.448 128 T N -7.407 107.295 114.554 0.247 0.000 3.015 128 T HA 0.017 nan 4.350 nan 0.000 0.250 128 T C 0.800 175.534 174.700 0.056 0.000 1.057 128 T CA 1.237 63.431 62.100 0.156 0.000 1.066 128 T CB 0.211 69.129 68.868 0.085 0.000 0.959 128 T HN -0.606 7.635 8.240 0.205 0.122 0.488 129 V N -0.475 119.407 119.914 -0.054 0.000 2.806 129 V HA 0.313 nan 4.120 nan 0.000 0.239 129 V C -0.383 175.475 176.094 -0.393 0.000 1.113 129 V CA 0.837 62.981 62.300 -0.260 0.000 1.137 129 V CB 1.435 32.898 31.823 -0.599 0.000 0.865 129 V HN 0.181 8.378 8.190 0.012 0.000 0.482 130 G N -2.380 106.120 108.800 -0.501 0.000 2.293 130 G HA2 -0.065 nan 3.960 nan 0.000 0.282 130 G HA3 -0.065 nan 3.960 nan 0.000 0.282 130 G C -3.266 171.332 174.900 -0.503 0.000 1.299 130 G CA -0.671 43.716 45.100 -1.187 0.000 1.018 130 G HN -0.793 7.387 8.290 -0.183 0.000 0.478 131 P HA -0.007 nan 4.420 nan 0.000 0.265 131 P C -1.449 175.879 177.300 0.047 0.000 1.193 131 P CA 0.635 63.750 63.100 0.027 0.000 0.765 131 P CB 0.293 32.043 31.700 0.084 0.000 0.823 132 I N 2.830 123.460 120.570 0.099 0.000 2.569 132 I HA 0.234 nan 4.170 nan 0.000 0.296 132 I C -0.698 175.482 176.117 0.105 0.000 1.028 132 I CA -2.376 58.992 61.300 0.113 0.000 1.082 132 I CB 2.886 40.941 38.000 0.091 0.000 1.264 132 I HN 0.567 8.855 8.210 0.129 0.000 0.429 133 S N 5.499 121.292 115.700 0.156 0.000 2.499 133 S HA 0.485 nan 4.470 nan 0.000 0.275 133 S C -1.439 173.178 174.600 0.028 0.000 1.257 133 S CA 0.809 59.070 58.200 0.102 0.000 1.050 133 S CB -0.081 63.229 63.200 0.183 0.000 0.937 133 S HN 0.348 8.798 8.310 0.232 0.000 0.490 134 V N -2.099 117.785 119.914 -0.050 0.000 3.040 134 V HA 0.843 nan 4.120 nan 0.000 0.312 134 V C -2.467 173.550 176.094 -0.128 0.000 1.115 134 V CA -2.886 59.356 62.300 -0.096 0.000 0.998 134 V CB 4.492 36.223 31.823 -0.153 0.000 1.042 134 V HN 0.421 8.572 8.190 -0.065 0.000 0.433 135 A N 1.027 123.772 122.820 -0.125 0.000 2.342 135 A HA 1.063 nan 4.320 nan 0.000 0.323 135 A C -1.746 175.758 177.584 -0.133 0.000 1.125 135 A CA -1.494 50.465 52.037 -0.130 0.000 0.785 135 A CB 1.663 20.600 19.000 -0.104 0.000 1.221 135 A HN 0.185 8.267 8.150 -0.114 0.000 0.463 136 I N -4.360 116.123 120.570 -0.146 0.000 3.042 136 I HA 0.761 nan 4.170 nan 0.000 0.310 136 I C -2.255 173.770 176.117 -0.154 0.000 1.117 136 I CA -2.853 58.348 61.300 -0.165 0.000 1.003 136 I CB 3.893 41.755 38.000 -0.229 0.000 1.228 136 I HN 0.608 8.730 8.210 -0.145 0.000 0.443 137 D N 1.170 121.473 120.400 -0.161 0.000 2.365 137 D HA 0.112 nan 4.640 nan 0.000 0.237 137 D C -0.196 175.992 176.300 -0.186 0.000 1.190 137 D CA -0.967 52.966 54.000 -0.111 0.000 0.867 137 D CB 0.336 41.117 40.800 -0.033 0.000 1.050 137 D HN -0.135 8.133 8.370 -0.170 0.000 0.491 138 A N 5.882 128.558 122.820 -0.239 0.000 2.390 138 A HA 0.285 nan 4.320 nan 0.000 0.232 138 A C 0.543 178.072 177.584 -0.091 0.000 1.233 138 A CA -0.367 51.430 52.037 -0.401 0.000 0.907 138 A CB 0.703 19.378 19.000 -0.543 0.000 0.967 138 A HN 0.687 9.093 8.150 -0.159 -0.352 0.512 139 G N -0.089 108.613 108.800 -0.163 0.000 3.197 139 G HA2 -0.109 nan 3.960 nan 0.000 0.257 139 G HA3 -0.109 nan 3.960 nan 0.000 0.257 139 G C -1.600 172.986 174.900 -0.523 0.000 0.835 139 G CA 0.511 45.453 45.100 -0.263 0.000 2.001 139 G HN -0.483 7.841 8.290 -0.172 -0.137 0.625 140 H N 1.801 120.947 119.070 0.127 0.000 3.038 140 H HA 0.274 nan 4.556 nan 0.000 0.362 140 H C -0.603 174.869 175.328 0.240 0.000 1.167 140 H CA -0.810 55.351 56.048 0.189 0.000 1.197 140 H CB 3.367 33.280 29.762 0.251 0.000 1.840 140 H HN -0.304 8.016 8.280 0.168 0.060 0.540 141 E N 4.739 125.147 120.200 0.347 0.000 2.338 141 E HA -0.304 nan 4.350 nan 0.000 0.197 141 E C 0.857 177.745 176.600 0.480 0.000 1.007 141 E CA 2.826 59.444 56.400 0.363 0.000 0.849 141 E CB -0.849 29.142 29.700 0.485 0.000 0.774 141 E HN 0.604 9.159 8.360 0.326 0.000 0.506 142 S N -1.119 114.883 115.700 0.503 0.000 2.402 142 S HA -0.307 nan 4.470 nan 0.000 0.229 142 S C 0.743 175.686 174.600 0.571 0.000 1.021 142 S CA 2.497 61.031 58.200 0.557 0.000 0.974 142 S CB -0.358 63.201 63.200 0.598 0.000 0.800 142 S HN -0.051 8.515 8.310 0.503 0.045 0.484 143 F N 0.259 120.395 119.950 0.310 0.000 2.219 143 F HA -0.053 nan 4.527 nan 0.000 0.294 143 F C 1.690 177.762 175.800 0.454 0.000 1.086 143 F CA 2.198 60.253 58.000 0.092 0.000 1.330 143 F CB 1.150 40.119 39.000 -0.050 0.000 1.047 143 F HN -0.828 7.728 8.300 0.627 0.121 0.495 144 L N 1.366 122.805 121.223 0.359 0.000 2.043 144 L HA -0.350 nan 4.340 nan 0.000 0.212 144 L C 1.265 178.095 176.870 -0.067 0.000 1.075 144 L CA 3.326 58.181 54.840 0.027 0.000 0.752 144 L CB 0.115 41.865 42.059 -0.515 0.000 0.891 144 L HN -0.003 8.450 8.230 0.371 0.000 0.432 145 F N -5.202 114.934 119.950 0.311 0.000 2.639 145 F HA 0.006 nan 4.527 nan 0.000 0.300 145 F C -1.324 174.484 175.800 0.012 0.000 1.109 145 F CA -1.217 56.870 58.000 0.146 0.000 1.335 145 F CB -1.159 37.902 39.000 0.102 0.000 1.014 145 F HN -0.343 7.941 8.300 0.163 0.113 0.537 146 Y N 1.257 121.516 120.300 -0.069 0.000 2.712 146 Y HA -0.403 nan 4.550 nan 0.000 0.333 146 Y C -1.347 174.261 175.900 -0.485 0.000 1.225 146 Y CA 1.485 59.421 58.100 -0.275 0.000 1.499 146 Y CB 1.007 39.173 38.460 -0.490 0.000 1.288 146 Y HN -0.472 7.760 8.280 0.248 0.197 0.575 147 K N 4.890 124.605 120.400 -1.141 0.000 2.363 147 K HA 0.084 nan 4.320 nan 0.000 0.215 147 K C -1.218 174.719 176.600 -1.105 0.000 1.179 147 K CA -0.845 54.900 56.287 -0.903 0.000 0.856 147 K CB 2.851 35.086 32.500 -0.442 0.000 1.371 147 K HN 0.013 7.644 8.250 -1.032 0.000 0.455 148 E N -4.318 115.277 120.200 -1.008 0.000 2.416 148 E HA 0.053 nan 4.350 nan 0.000 0.280 148 E C -1.842 174.638 176.600 -0.200 0.000 1.055 148 E CA -1.226 54.857 56.400 -0.528 0.000 0.825 148 E CB 2.863 32.402 29.700 -0.269 0.000 1.312 148 E HN -0.748 7.100 8.360 -0.853 0.000 0.452 149 G N -1.829 106.983 108.800 0.020 0.000 2.549 149 G HA2 -0.294 nan 3.960 nan 0.000 0.404 149 G HA3 -0.294 nan 3.960 nan 0.000 0.404 149 G C -1.778 173.258 174.900 0.226 0.000 1.292 149 G CA -0.706 44.447 45.100 0.088 0.000 0.935 149 G HN -0.127 8.171 8.290 0.014 0.000 0.512 150 I N 2.452 123.133 120.570 0.185 0.000 2.337 150 I HA 0.041 nan 4.170 nan 0.000 0.291 150 I C -0.769 175.547 176.117 0.332 0.000 1.046 150 I CA -0.476 60.962 61.300 0.231 0.000 1.324 150 I CB 0.055 38.164 38.000 0.182 0.000 1.409 150 I HN -0.197 8.092 8.210 0.131 0.000 0.494 151 Y N 9.846 130.305 120.300 0.265 0.000 2.402 151 Y HA -0.082 nan 4.550 nan 0.000 0.333 151 Y C -2.558 173.559 175.900 0.361 0.000 1.076 151 Y CA 0.132 58.408 58.100 0.293 0.000 1.299 151 Y CB 1.551 40.091 38.460 0.134 0.000 1.197 151 Y HN 0.706 9.132 8.280 0.420 0.105 0.517 152 F N 8.856 128.461 119.950 -0.575 0.000 2.653 152 F HA 0.104 nan 4.527 nan 0.000 0.327 152 F C -3.057 172.456 175.800 -0.478 0.000 1.195 152 F CA -1.213 56.475 58.000 -0.520 0.000 0.993 152 F CB 3.489 42.266 39.000 -0.372 0.000 1.259 152 F HN -0.079 8.021 8.300 -0.333 0.000 0.478 153 E N 7.743 127.514 120.200 -0.715 0.000 2.145 153 E HA 0.379 nan 4.350 nan 0.000 0.262 153 E C -1.301 175.071 176.600 -0.379 0.000 0.883 153 E CA -4.105 52.028 56.400 -0.445 0.000 0.748 153 E CB 0.909 30.368 29.700 -0.403 0.000 1.140 153 E HN 0.111 8.269 8.360 -0.337 0.000 0.417 154 P HA -0.153 nan 4.420 nan 0.000 0.218 154 P C -0.422 176.837 177.300 -0.068 0.000 1.146 154 P CA 1.694 64.764 63.100 -0.049 0.000 0.813 154 P CB 0.173 31.920 31.700 0.077 0.000 0.778 155 D N -3.241 117.087 120.400 -0.120 0.000 2.358 155 D HA 0.110 nan 4.640 nan 0.000 0.224 155 D C -0.543 175.679 176.300 -0.131 0.000 1.123 155 D CA -0.593 53.368 54.000 -0.065 0.000 0.833 155 D CB -0.050 40.772 40.800 0.038 0.000 0.946 155 D HN -0.243 8.304 8.370 -0.163 -0.274 0.505 156 c N -0.709 117.723 118.600 -0.281 0.000 2.601 156 c HA 0.123 nan 4.570 nan 0.000 0.409 156 c C -0.523 173.499 174.090 -0.112 0.000 1.293 156 c CA 0.361 56.535 56.329 -0.259 0.000 2.101 156 c CB 0.082 42.274 42.510 -0.531 0.000 2.639 156 c HN -0.118 7.761 8.230 -0.284 0.180 0.592 157 S N 4.829 120.512 115.700 -0.028 0.000 2.541 157 S HA 0.254 nan 4.470 nan 0.000 0.283 157 S C -0.201 174.364 174.600 -0.060 0.000 1.196 157 S CA -1.085 57.101 58.200 -0.023 0.000 1.062 157 S CB 1.360 64.566 63.200 0.010 0.000 1.009 157 S HN 0.639 9.373 8.310 0.042 -0.399 0.502 158 S N 5.411 121.087 115.700 -0.039 0.000 2.556 158 S HA 0.189 nan 4.470 nan 0.000 0.216 158 S C 0.618 175.203 174.600 -0.026 0.000 0.970 158 S CA 1.089 59.268 58.200 -0.035 0.000 0.912 158 S CB 0.365 63.562 63.200 -0.006 0.000 0.790 158 S HN 0.620 8.917 8.310 -0.021 0.000 0.504 159 E N 0.072 120.258 120.200 -0.023 0.000 2.474 159 E HA 0.121 nan 4.350 nan 0.000 0.215 159 E C -0.303 176.282 176.600 -0.026 0.000 0.867 159 E CA 0.342 56.730 56.400 -0.020 0.000 1.135 159 E CB 1.754 31.448 29.700 -0.010 0.000 1.147 159 E HN -0.506 7.772 8.360 -0.021 0.069 0.534 160 D N 1.699 122.083 120.400 -0.027 0.000 2.485 160 D HA 0.218 nan 4.640 nan 0.000 0.256 160 D C -1.650 174.626 176.300 -0.041 0.000 1.141 160 D CA -0.595 53.388 54.000 -0.030 0.000 0.942 160 D CB -0.718 40.069 40.800 -0.022 0.000 1.003 160 D HN -0.202 8.154 8.370 -0.024 0.000 0.507 161 M N 0.800 120.371 119.600 -0.049 0.000 2.144 161 M HA 0.054 nan 4.480 nan 0.000 0.356 161 M C -0.451 175.823 176.300 -0.042 0.000 1.217 161 M CA -0.588 54.677 55.300 -0.058 0.000 1.087 161 M CB 1.031 33.588 32.600 -0.072 0.000 1.609 161 M HN -0.334 7.928 8.290 -0.047 0.000 0.467 162 D N 2.015 122.399 120.400 -0.027 0.000 2.469 162 D HA 0.145 nan 4.640 nan 0.000 0.213 162 D C -0.834 175.516 176.300 0.083 0.000 1.135 162 D CA -0.048 53.957 54.000 0.008 0.000 0.834 162 D CB 1.329 42.125 40.800 -0.007 0.000 1.009 162 D HN 0.303 8.650 8.370 -0.039 0.000 0.507 163 H N 0.413 119.427 119.070 -0.094 0.000 2.589 163 H HA 0.320 nan 4.556 nan 0.000 0.351 163 H C -1.727 173.525 175.328 -0.126 0.000 1.074 163 H CA -0.868 55.118 56.048 -0.105 0.000 1.203 163 H CB 3.522 33.177 29.762 -0.179 0.000 1.558 163 H HN -0.294 8.005 8.280 0.031 0.000 0.522 164 G N 5.066 113.626 108.800 -0.401 0.000 2.332 164 G HA2 0.560 nan 3.960 nan 0.000 0.310 164 G HA3 0.560 nan 3.960 nan 0.000 0.310 164 G C -2.050 172.525 174.900 -0.543 0.000 1.123 164 G CA -0.680 44.211 45.100 -0.348 0.000 0.873 164 G HN -0.182 7.911 8.290 -0.328 0.000 0.460 165 V N -1.704 117.988 119.914 -0.370 0.000 3.084 165 V HA 0.991 nan 4.120 nan 0.000 0.311 165 V C -2.398 173.603 176.094 -0.155 0.000 1.311 165 V CA -2.911 59.196 62.300 -0.322 0.000 1.062 165 V CB 3.658 35.292 31.823 -0.317 0.000 1.113 165 V HN 0.733 8.762 8.190 -0.268 0.000 0.468 166 L N -1.053 120.112 121.223 -0.096 0.000 2.381 166 L HA 0.710 nan 4.340 nan 0.000 0.274 166 L C -2.010 174.896 176.870 0.061 0.000 0.988 166 L CA -1.040 53.798 54.840 -0.004 0.000 0.824 166 L CB 3.686 45.759 42.059 0.023 0.000 1.263 166 L HN -0.327 7.829 8.230 -0.123 0.000 0.410 167 V N 7.604 127.568 119.914 0.083 0.000 2.385 167 V HA 0.405 nan 4.120 nan 0.000 0.269 167 V C 0.161 176.412 176.094 0.261 0.000 1.043 167 V CA 0.329 62.728 62.300 0.165 0.000 0.906 167 V CB -0.168 31.701 31.823 0.075 0.000 0.995 167 V HN 0.861 9.082 8.190 0.053 0.000 0.467 168 V N 1.440 121.554 119.914 0.333 0.000 3.483 168 V HA 0.708 nan 4.120 nan 0.000 0.301 168 V C -1.113 175.205 176.094 0.374 0.000 1.389 168 V CA -1.731 60.801 62.300 0.387 0.000 1.101 168 V CB -0.002 32.039 31.823 0.364 0.000 0.971 168 V HN 0.812 9.209 8.190 0.344 0.000 0.434 169 G N -1.208 107.803 108.800 0.352 0.000 2.327 169 G HA2 0.391 nan 3.960 nan 0.000 0.291 169 G HA3 0.391 nan 3.960 nan 0.000 0.291 169 G C -3.373 171.726 174.900 0.332 0.000 1.290 169 G CA 1.006 46.198 45.100 0.153 0.000 0.857 169 G HN -0.805 7.683 8.290 0.426 0.058 0.520 170 Y N -4.508 115.840 120.300 0.080 0.000 2.677 170 Y HA 0.851 nan 4.550 nan 0.000 0.334 170 Y C -2.311 173.393 175.900 -0.326 0.000 1.196 170 Y CA -2.183 55.864 58.100 -0.089 0.000 1.059 170 Y CB 2.048 40.386 38.460 -0.202 0.000 1.315 170 Y HN 0.790 8.653 8.280 -0.516 0.108 0.455 171 G N -2.183 106.299 108.800 -0.530 0.000 2.500 171 G HA2 0.439 nan 3.960 nan 0.000 0.299 171 G HA3 0.439 nan 3.960 nan 0.000 0.299 171 G C -3.429 171.077 174.900 -0.657 0.000 1.242 171 G CA 0.189 44.941 45.100 -0.580 0.000 0.859 171 G HN 0.257 8.120 8.290 -0.713 0.000 0.481 172 F N -3.349 116.302 119.950 -0.499 0.000 2.619 172 F HA 0.648 nan 4.527 nan 0.000 0.308 172 F C -1.844 173.992 175.800 0.059 0.000 1.097 172 F CA -2.781 55.091 58.000 -0.214 0.000 0.953 172 F CB 2.786 41.706 39.000 -0.133 0.000 1.287 172 F HN -0.104 7.727 8.300 -0.782 0.000 0.446 173 E N 1.945 122.279 120.200 0.224 0.000 2.223 173 E HA 0.090 nan 4.350 nan 0.000 0.282 173 E C -0.276 176.415 176.600 0.152 0.000 1.046 173 E CA -0.559 55.924 56.400 0.138 0.000 0.857 173 E CB 0.450 30.244 29.700 0.156 0.000 1.055 173 E HN 0.454 8.882 8.360 0.293 0.108 0.409 181 K N 0.753 121.189 120.400 0.061 0.000 2.098 181 K HA 0.635 nan 4.320 nan 0.000 0.261 181 K C -1.272 175.327 176.600 -0.002 0.000 0.987 181 K CA -0.176 56.086 56.287 -0.043 0.000 0.916 181 K CB 2.064 34.478 32.500 -0.143 0.000 1.039 181 K HN -0.377 7.885 8.250 0.020 0.000 0.455 182 Y N -2.973 117.294 120.300 -0.055 0.000 2.655 182 Y HA 0.613 nan 4.550 nan 0.000 0.336 182 Y C -2.478 173.395 175.900 -0.044 0.000 1.154 182 Y CA -2.462 55.630 58.100 -0.013 0.000 1.055 182 Y CB 2.703 41.226 38.460 0.105 0.000 1.295 182 Y HN 0.513 8.382 8.280 -0.685 0.000 0.465 183 W N -2.121 119.448 121.300 0.447 0.000 2.573 183 W HA 0.414 nan 4.660 nan 0.000 0.326 183 W C -0.797 175.982 176.519 0.433 0.000 1.049 183 W CA -1.758 55.808 57.345 0.369 0.000 1.220 183 W CB 2.762 32.385 29.460 0.272 0.000 1.373 183 W HN 0.639 9.093 8.180 0.643 0.111 0.507 184 L N 3.789 125.394 121.223 0.637 0.000 2.283 184 L HA 0.455 nan 4.340 nan 0.000 0.287 184 L C -1.381 175.754 176.870 0.442 0.000 1.073 184 L CA -0.081 55.045 54.840 0.477 0.000 0.822 184 L CB -0.194 42.078 42.059 0.354 0.000 1.186 184 L HN 0.628 9.111 8.230 0.626 0.122 0.436 185 V N 5.211 125.368 119.914 0.404 0.000 2.495 185 V HA 0.507 nan 4.120 nan 0.000 0.298 185 V C -1.682 174.530 176.094 0.197 0.000 1.031 185 V CA -1.911 60.557 62.300 0.280 0.000 0.871 185 V CB 1.950 33.897 31.823 0.206 0.000 0.988 185 V HN 0.717 9.147 8.190 0.400 0.000 0.432 186 K N 6.627 127.041 120.400 0.022 0.000 2.234 186 K HA 0.440 nan 4.320 nan 0.000 0.277 186 K C -1.556 174.862 176.600 -0.304 0.000 1.038 186 K CA -0.742 55.327 56.287 -0.364 0.000 0.888 186 K CB 1.803 34.152 32.500 -0.251 0.000 1.091 186 K HN 0.768 8.959 8.250 0.081 0.108 0.467 187 N N 5.900 124.374 118.700 -0.377 0.000 2.502 187 N HA 0.225 nan 4.740 nan 0.000 0.280 187 N C -1.442 173.803 175.510 -0.443 0.000 1.223 187 N CA -1.792 50.975 53.050 -0.472 0.000 0.966 187 N CB 3.152 41.220 38.487 -0.698 0.000 1.203 187 N HN -0.046 8.079 8.380 -0.425 0.000 0.565 188 S N -0.943 114.434 115.700 -0.540 0.000 2.661 188 S HA 0.333 nan 4.470 nan 0.000 0.245 188 S C 0.232 174.678 174.600 -0.256 0.000 1.117 188 S CA -0.955 56.972 58.200 -0.455 0.000 1.091 188 S CB 0.360 63.150 63.200 -0.683 0.000 0.887 188 S HN 0.443 8.312 8.310 -0.735 0.000 0.491 189 W N 0.557 121.654 121.300 -0.339 0.000 3.067 189 W HA 0.179 nan 4.660 nan 0.000 0.417 189 W C 0.198 176.637 176.519 -0.133 0.000 1.029 189 W CA -2.111 55.055 57.345 -0.298 0.000 1.992 189 W CB -1.252 27.916 29.460 -0.487 0.000 1.122 189 W HN -0.034 7.938 8.180 -0.246 0.060 0.681 190 G N -0.746 108.095 108.800 0.068 0.000 2.781 190 G HA2 -0.326 nan 3.960 nan 0.000 0.683 190 G HA3 -0.326 nan 3.960 nan 0.000 0.683 190 G C 0.202 175.184 174.900 0.135 0.000 1.390 190 G CA -0.591 44.555 45.100 0.077 0.000 0.850 190 G HN -0.580 7.605 8.290 -0.028 0.089 0.557 191 E N 1.072 121.339 120.200 0.112 0.000 2.418 191 E HA -0.256 nan 4.350 nan 0.000 0.197 191 E C 0.461 177.143 176.600 0.137 0.000 1.026 191 E CA 2.169 58.645 56.400 0.127 0.000 0.862 191 E CB -0.279 29.479 29.700 0.097 0.000 0.799 191 E HN 0.468 8.880 8.360 0.085 0.000 0.518 192 E N -3.889 116.398 120.200 0.145 0.000 2.502 192 E HA -0.108 nan 4.350 nan 0.000 0.194 192 E C -0.455 176.249 176.600 0.173 0.000 1.062 192 E CA -0.234 56.242 56.400 0.126 0.000 0.867 192 E CB -0.450 29.312 29.700 0.103 0.000 0.888 192 E HN 0.020 8.409 8.360 0.144 0.057 0.510 193 W N 0.481 121.815 121.300 0.056 0.000 2.469 193 W HA -0.053 nan 4.660 nan 0.000 0.320 193 W C -0.714 175.846 176.519 0.069 0.000 1.086 193 W CA 0.606 57.995 57.345 0.074 0.000 1.211 193 W CB 1.748 31.297 29.460 0.148 0.000 1.298 193 W HN -0.903 7.431 8.180 0.368 0.067 0.525 194 G N 6.809 115.073 108.800 -0.894 0.000 2.614 194 G HA2 -0.504 nan 3.960 nan 0.000 0.303 194 G HA3 -0.504 nan 3.960 nan 0.000 0.303 194 G C -0.031 174.701 174.900 -0.280 0.000 1.270 194 G CA 0.616 45.246 45.100 -0.783 0.000 0.988 194 G HN -0.180 7.458 8.290 -1.086 0.000 0.551 195 M N 4.099 123.661 119.600 -0.065 0.000 3.176 195 M HA -0.127 nan 4.480 nan 0.000 0.284 195 M C 0.386 176.779 176.300 0.156 0.000 1.392 195 M CA -0.313 55.004 55.300 0.029 0.000 1.520 195 M CB -1.321 31.318 32.600 0.065 0.000 1.100 195 M HN -0.009 8.306 8.290 0.043 0.000 0.555 196 G N 1.568 110.440 108.800 0.119 0.000 2.179 196 G HA2 -0.409 nan 3.960 nan 0.000 0.257 196 G HA3 -0.409 nan 3.960 nan 0.000 0.257 196 G C -0.211 174.845 174.900 0.259 0.000 1.010 196 G CA 0.378 45.586 45.100 0.180 0.000 0.736 196 G HN 0.380 8.662 8.290 0.048 0.036 0.513 197 G N -5.069 103.883 108.800 0.253 0.000 2.176 197 G HA2 -0.382 nan 3.960 nan 0.000 0.232 197 G HA3 -0.382 nan 3.960 nan 0.000 0.232 197 G C -1.335 173.626 174.900 0.101 0.000 0.986 197 G CA -0.270 44.963 45.100 0.221 0.000 0.643 197 G HN -0.005 8.384 8.290 0.223 0.034 0.522 198 Y N -1.115 119.323 120.300 0.230 0.000 2.528 198 Y HA 0.731 nan 4.550 nan 0.000 0.335 198 Y C -2.088 173.940 175.900 0.214 0.000 1.093 198 Y CA -0.405 57.819 58.100 0.207 0.000 1.134 198 Y CB 2.991 41.526 38.460 0.126 0.000 1.253 198 Y HN -0.716 7.608 8.280 0.407 0.200 0.478 199 V N -0.231 119.881 119.914 0.330 0.000 2.733 199 V HA 0.449 nan 4.120 nan 0.000 0.306 199 V C -2.313 173.866 176.094 0.143 0.000 1.084 199 V CA -2.094 60.250 62.300 0.074 0.000 0.905 199 V CB 3.577 35.279 31.823 -0.201 0.000 1.010 199 V HN 0.629 9.038 8.190 0.366 0.000 0.424 200 K N 9.469 129.932 120.400 0.104 0.000 2.285 200 K HA 0.424 nan 4.320 nan 0.000 0.286 200 K C -1.060 175.700 176.600 0.267 0.000 1.072 200 K CA -0.595 55.768 56.287 0.127 0.000 0.913 200 K CB 0.617 33.006 32.500 -0.184 0.000 1.067 200 K HN -0.240 8.091 8.250 0.136 0.000 0.479 201 M N 4.549 124.407 119.600 0.431 0.000 2.336 201 M HA 0.442 nan 4.480 nan 0.000 0.342 201 M C -0.708 175.924 176.300 0.552 0.000 1.128 201 M CA -1.508 54.105 55.300 0.522 0.000 1.016 201 M CB 3.246 36.164 32.600 0.531 0.000 1.665 201 M HN 0.531 9.122 8.290 0.502 0.000 0.445 202 A N 3.804 126.921 122.820 0.494 0.000 2.573 202 A HA -0.171 nan 4.320 nan 0.000 0.250 202 A C -1.853 175.969 177.584 0.398 0.000 1.049 202 A CA 1.207 53.471 52.037 0.378 0.000 0.767 202 A CB -0.396 18.796 19.000 0.319 0.000 0.965 202 A HN 0.222 8.678 8.150 0.510 0.000 0.514 203 K N 4.459 124.949 120.400 0.150 0.000 2.156 203 K HA 0.065 nan 4.320 nan 0.000 0.254 203 K C -0.326 176.270 176.600 -0.005 0.000 0.950 203 K CA -1.309 54.930 56.287 -0.080 0.000 0.849 203 K CB 1.751 33.782 32.500 -0.780 0.000 1.100 203 K HN -0.468 7.842 8.250 0.100 0.000 0.434 204 D N 3.569 124.013 120.400 0.074 0.000 2.723 204 D HA -0.343 nan 4.640 nan 0.000 0.236 204 D C -0.843 175.510 176.300 0.088 0.000 1.138 204 D CA 1.828 55.863 54.000 0.059 0.000 0.676 204 D CB -1.157 39.617 40.800 -0.045 0.000 1.069 204 D HN 0.350 9.257 8.370 0.199 -0.417 0.430 205 R N -1.683 118.922 120.500 0.175 0.000 2.989 205 R HA 0.142 nan 4.340 nan 0.000 0.340 205 R C -1.152 175.288 176.300 0.233 0.000 1.205 205 R CA -2.164 54.055 56.100 0.199 0.000 1.235 205 R CB 0.084 30.562 30.300 0.297 0.000 1.394 205 R HN -0.601 7.906 8.270 0.241 -0.093 0.598 206 R N -3.120 117.482 120.500 0.169 0.000 3.267 206 R HA -0.398 nan 4.340 nan 0.000 0.254 206 R C -1.219 175.177 176.300 0.161 0.000 0.993 206 R CA 0.335 56.523 56.100 0.147 0.000 0.670 206 R CB -2.349 28.029 30.300 0.129 0.000 1.125 206 R HN 0.393 8.690 8.270 0.137 0.054 0.434 207 N N -4.118 114.691 118.700 0.183 0.000 2.696 207 N HA -0.462 nan 4.740 nan 0.000 0.256 207 N C -1.457 174.147 175.510 0.156 0.000 1.031 207 N CA 0.720 53.868 53.050 0.164 0.000 0.730 207 N CB -0.301 38.242 38.487 0.093 0.000 0.894 207 N HN -0.334 8.385 8.380 0.196 -0.220 0.544 208 H N -0.223 118.922 119.070 0.126 0.000 3.070 208 H HA -0.139 nan 4.556 nan 0.000 0.313 208 H C 1.039 176.384 175.328 0.028 0.000 0.997 208 H CA 1.700 57.780 56.048 0.054 0.000 1.438 208 H CB 0.364 30.185 29.762 0.098 0.000 1.455 208 H HN -0.031 8.477 8.280 0.381 0.000 0.575 209 c N 4.658 122.948 118.600 -0.516 0.000 4.326 209 c HA -0.390 nan 4.570 nan 0.000 0.284 209 c C 0.508 174.496 174.090 -0.170 0.000 1.419 209 c CA 0.710 56.820 56.329 -0.366 0.000 1.920 209 c CB -2.792 39.497 42.510 -0.369 0.000 1.306 209 c HN 1.326 9.216 8.230 -0.565 0.000 0.786 210 G N -1.985 106.752 108.800 -0.104 0.000 2.160 210 G HA2 -0.487 nan 3.960 nan 0.000 0.251 210 G HA3 -0.487 nan 3.960 nan 0.000 0.251 210 G C 0.739 175.589 174.900 -0.083 0.000 1.008 210 G CA 0.893 45.952 45.100 -0.069 0.000 0.724 210 G HN 0.085 8.262 8.290 -0.089 0.059 0.514 211 I N 2.187 122.706 120.570 -0.086 0.000 2.236 211 I HA -0.375 nan 4.170 nan 0.000 0.249 211 I C -0.406 175.592 176.117 -0.197 0.000 1.102 211 I CA 2.695 63.897 61.300 -0.164 0.000 1.365 211 I CB 0.011 37.886 38.000 -0.207 0.000 1.051 211 I HN -0.624 7.524 8.210 -0.051 0.032 0.420 212 A N -4.492 118.259 122.820 -0.116 0.000 2.423 212 A HA 0.235 nan 4.320 nan 0.000 0.246 212 A C 0.596 178.154 177.584 -0.043 0.000 1.278 212 A CA -0.040 51.943 52.037 -0.090 0.000 0.903 212 A CB -0.392 18.592 19.000 -0.025 0.000 0.997 212 A HN -0.039 8.448 8.150 -0.054 -0.369 0.510 213 S N 0.008 115.681 115.700 -0.046 0.000 2.496 213 S HA -0.076 nan 4.470 nan 0.000 0.224 213 S C -0.297 174.283 174.600 -0.033 0.000 0.996 213 S CA 2.276 60.458 58.200 -0.031 0.000 0.927 213 S CB 0.632 63.813 63.200 -0.032 0.000 0.774 213 S HN -0.250 7.841 8.310 -0.063 0.181 0.524 214 A N -1.019 121.773 122.820 -0.046 0.000 3.448 214 A HA 0.201 nan 4.320 nan 0.000 0.232 214 A C -2.208 175.356 177.584 -0.033 0.000 1.018 214 A CA -0.382 51.630 52.037 -0.041 0.000 0.996 214 A CB 0.061 19.023 19.000 -0.063 0.000 1.283 214 A HN -0.262 7.851 8.150 -0.061 0.000 0.586 215 A N 0.216 123.030 122.820 -0.010 0.000 2.303 215 A HA 0.523 nan 4.320 nan 0.000 0.317 215 A C -1.476 176.165 177.584 0.094 0.000 1.149 215 A CA -1.182 50.867 52.037 0.021 0.000 0.822 215 A CB 1.299 20.294 19.000 -0.008 0.000 1.131 215 A HN -0.198 7.947 8.150 -0.008 0.000 0.493 216 S N -0.157 115.641 115.700 0.164 0.000 2.615 216 S HA 0.986 nan 4.470 nan 0.000 0.268 216 S C -2.263 172.534 174.600 0.328 0.000 1.146 216 S CA -0.567 57.767 58.200 0.223 0.000 0.818 216 S CB 2.344 65.686 63.200 0.238 0.000 1.111 216 S HN 0.808 9.211 8.310 0.156 0.000 0.465 217 Y N -5.483 114.876 120.300 0.097 0.000 2.571 217 Y HA 0.685 nan 4.550 nan 0.000 0.341 217 Y C -3.375 172.305 175.900 -0.367 0.000 1.076 217 Y CA -2.592 55.451 58.100 -0.095 0.000 1.029 217 Y CB 1.284 39.713 38.460 -0.052 0.000 1.308 217 Y HN 0.315 8.459 8.280 -0.227 0.000 0.461 218 P HA 0.467 nan 4.420 nan 0.000 0.280 218 P C -1.628 175.556 177.300 -0.192 0.000 1.272 218 P CA -1.342 61.355 63.100 -0.671 0.000 0.819 218 P CB 1.887 33.036 31.700 -0.918 0.000 1.122 219 T N -3.954 110.516 114.554 -0.140 0.000 2.824 219 T HA 0.367 nan 4.350 nan 0.000 0.282 219 T C -1.183 173.495 174.700 -0.037 0.000 0.993 219 T CA -1.548 60.529 62.100 -0.038 0.000 0.967 219 T CB 1.898 70.740 68.868 -0.044 0.000 0.960 219 T HN 0.209 8.238 8.240 -0.158 0.116 0.441 220 V N 0.000 119.903 119.914 -0.018 0.000 2.409 220 V HA 0.000 nan 4.120 nan 0.000 0.244 220 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 220 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 220 V HN 0.000 8.187 8.190 -0.004 0.000 0.556