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 2a2l_1_D DATA FIRST_RESID 4 DATA SEQUENCE MNKSQQVQTI TLAAAQQMAA AVEKKATEIN VAVVFSVVDR GGNTLLIQRM DATA SEQUENCE DEAFVSSCDI SLNKAWSACS LKQGTHEITS AVQPGQSLYG LQLTNQQRII DATA SEQUENCE IFGGGLPVIF NEQVIGAVGV SGGTVEQDQL LAQCALDCFS ALE 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.299 176.300 -0.002 0.000 1.140 4 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 4 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 5 N N 3.569 122.268 118.700 -0.002 0.000 2.501 5 N HA 0.277 5.017 4.740 0.000 0.000 0.245 5 N C 0.591 176.101 175.510 -0.001 0.000 0.974 5 N CA -0.259 52.790 53.050 -0.002 0.000 0.941 5 N CB 1.073 39.558 38.487 -0.002 0.000 1.122 5 N HN 0.632 nan 8.380 nan 0.000 0.507 6 K N 0.780 121.180 120.400 -0.000 0.000 2.296 6 K HA 0.032 4.352 4.320 0.000 0.000 0.200 6 K C -0.310 176.290 176.600 0.001 0.000 1.048 6 K CA 0.391 56.678 56.287 0.001 0.000 0.966 6 K CB 0.019 32.520 32.500 0.001 0.000 0.754 6 K HN 0.405 nan 8.250 nan 0.000 0.466 7 S N 0.479 116.180 115.700 0.001 0.000 2.614 7 S HA 0.291 4.761 4.470 0.000 0.000 0.275 7 S C -1.161 173.440 174.600 0.001 0.000 1.161 7 S CA -1.051 57.151 58.200 0.002 0.000 0.969 7 S CB 1.961 65.163 63.200 0.004 0.000 1.059 7 S HN 0.219 nan 8.310 nan 0.000 0.482 8 Q N 1.788 121.588 119.800 0.001 0.000 2.259 8 Q HA 0.338 4.678 4.340 0.000 0.000 0.246 8 Q C -0.229 175.773 176.000 0.003 0.000 0.920 8 Q CA -0.492 55.311 55.803 -0.000 0.000 0.895 8 Q CB 0.875 29.611 28.738 -0.003 0.000 1.220 8 Q HN 0.616 nan 8.270 nan 0.000 0.439 9 Q N 1.639 121.441 119.800 0.004 0.000 2.304 9 Q HA 0.269 4.609 4.340 0.000 0.000 0.260 9 Q C -0.395 175.610 176.000 0.008 0.000 0.965 9 Q CA -0.095 55.713 55.803 0.008 0.000 0.898 9 Q CB 1.090 29.833 28.738 0.009 0.000 1.196 9 Q HN 0.544 nan 8.270 nan 0.000 0.402 10 V N 0.369 120.291 119.914 0.015 0.000 3.105 10 V HA 0.712 4.832 4.120 0.000 0.000 0.311 10 V C -1.294 174.822 176.094 0.036 0.000 1.282 10 V CA -0.910 61.401 62.300 0.018 0.000 1.065 10 V CB 2.265 34.094 31.823 0.011 0.000 1.136 10 V HN 0.781 nan 8.190 nan 0.000 0.469 11 Q N -0.499 119.329 119.800 0.046 0.000 2.320 11 Q HA 0.655 4.995 4.340 0.000 0.000 0.272 11 Q C -1.387 174.659 176.000 0.076 0.000 1.023 11 Q CA -0.124 55.728 55.803 0.081 0.000 0.855 11 Q CB 2.402 31.215 28.738 0.125 0.000 1.367 11 Q HN 1.191 nan 8.270 nan 0.000 0.406 12 T N 3.085 117.685 114.554 0.077 0.000 2.912 12 T HA 0.498 4.848 4.350 0.000 0.000 0.299 12 T C -0.623 174.109 174.700 0.054 0.000 1.052 12 T CA -0.585 61.543 62.100 0.047 0.000 0.996 12 T CB 0.865 69.751 68.868 0.030 0.000 1.070 12 T HN 0.675 nan 8.240 nan 0.000 0.465 13 I N 4.267 124.846 120.570 0.015 0.000 2.948 13 I HA 0.245 4.415 4.170 0.000 0.000 0.290 13 I C 0.904 177.044 176.117 0.039 0.000 1.226 13 I CA 0.423 61.731 61.300 0.013 0.000 1.413 13 I CB 0.864 38.815 38.000 -0.080 0.000 1.352 13 I HN 0.835 nan 8.210 nan 0.000 0.597 14 T N 4.565 119.158 114.554 0.065 0.000 2.936 14 T HA 0.236 4.586 4.350 0.000 0.000 0.282 14 T C 0.751 175.482 174.700 0.053 0.000 1.003 14 T CA -0.806 61.326 62.100 0.053 0.000 1.005 14 T CB 1.507 70.406 68.868 0.052 0.000 1.097 14 T HN 0.615 nan 8.240 nan 0.000 0.532 15 L N 1.609 122.857 121.223 0.042 0.000 1.989 15 L HA 0.056 4.396 4.340 0.000 0.000 0.211 15 L C 2.782 179.684 176.870 0.054 0.000 1.071 15 L CA 2.541 57.408 54.840 0.045 0.000 0.749 15 L CB -1.551 40.529 42.059 0.035 0.000 0.890 15 L HN 0.927 nan 8.230 nan 0.000 0.431 16 A N -0.294 122.553 122.820 0.045 0.000 1.927 16 A HA -0.272 4.048 4.320 0.000 0.000 0.220 16 A C 2.464 180.083 177.584 0.058 0.000 1.185 16 A CA 2.522 54.583 52.037 0.040 0.000 0.639 16 A CB -1.396 17.618 19.000 0.023 0.000 0.820 16 A HN 0.664 nan 8.150 nan 0.000 0.451 17 A N -0.631 122.240 122.820 0.086 0.000 1.972 17 A HA 0.203 4.523 4.320 0.000 0.000 0.219 17 A C 2.442 180.126 177.584 0.167 0.000 1.169 17 A CA 1.977 54.104 52.037 0.149 0.000 0.635 17 A CB -0.847 18.318 19.000 0.275 0.000 0.810 17 A HN 1.140 nan 8.150 nan 0.000 0.446 18 A N -0.998 121.904 122.820 0.138 0.000 2.014 18 A HA -0.107 4.213 4.320 0.000 0.000 0.218 18 A C 2.046 179.737 177.584 0.178 0.000 1.163 18 A CA 1.470 53.609 52.037 0.170 0.000 0.652 18 A CB -0.384 18.687 19.000 0.119 0.000 0.808 18 A HN 0.610 nan 8.150 nan 0.000 0.449 19 Q N -0.863 119.003 119.800 0.111 0.000 2.172 19 Q HA -0.133 4.207 4.340 0.000 0.000 0.200 19 Q C 2.239 178.269 176.000 0.049 0.000 0.964 19 Q CA 1.255 57.105 55.803 0.079 0.000 0.855 19 Q CB -0.023 28.745 28.738 0.051 0.000 0.918 19 Q HN 0.602 nan 8.270 nan 0.000 0.444 20 Q N -0.095 119.736 119.800 0.051 0.000 2.020 20 Q HA -0.056 4.285 4.340 0.000 0.000 0.198 20 Q C 2.117 178.112 176.000 -0.008 0.000 0.974 20 Q CA 1.149 56.962 55.803 0.018 0.000 0.829 20 Q CB -0.177 28.573 28.738 0.021 0.000 0.894 20 Q HN 0.487 nan 8.270 nan 0.000 0.433 21 M N 0.321 119.943 119.600 0.037 0.000 2.108 21 M HA -0.216 4.264 4.480 0.000 0.000 0.257 21 M C 2.266 178.349 176.300 -0.361 0.000 1.071 21 M CA 1.800 57.074 55.300 -0.043 0.000 1.093 21 M CB -0.522 32.190 32.600 0.186 0.000 1.345 21 M HN 0.165 nan 8.290 nan 0.000 0.403 22 A N 0.162 122.855 122.820 -0.212 0.000 1.933 22 A HA 0.001 4.321 4.320 0.000 0.000 0.218 22 A C 2.346 179.780 177.584 -0.250 0.000 1.175 22 A CA 1.853 53.699 52.037 -0.318 0.000 0.628 22 A CB -0.777 18.267 19.000 0.074 0.000 0.814 22 A HN 0.519 nan 8.150 nan 0.000 0.444 23 A N -0.528 122.210 122.820 -0.136 0.000 2.016 23 A HA 0.348 4.669 4.320 0.000 0.000 0.217 23 A C 2.384 179.899 177.584 -0.116 0.000 1.162 23 A CA 1.524 53.503 52.037 -0.097 0.000 0.662 23 A CB -0.695 18.273 19.000 -0.052 0.000 0.812 23 A HN 0.891 nan 8.150 nan 0.000 0.450 24 A N -0.458 122.277 122.820 -0.142 0.000 1.897 24 A HA 0.050 4.370 4.320 0.000 0.000 0.215 24 A C 2.163 179.647 177.584 -0.167 0.000 1.181 24 A CA 1.605 53.564 52.037 -0.129 0.000 0.620 24 A CB -0.814 18.124 19.000 -0.105 0.000 0.821 24 A HN 0.321 nan 8.150 nan 0.000 0.443 25 V N 0.228 119.966 119.914 -0.292 0.000 2.343 25 V HA -0.257 3.863 4.120 0.000 0.000 0.247 25 V C 2.543 178.527 176.094 -0.183 0.000 1.051 25 V CA 2.278 64.399 62.300 -0.298 0.000 1.036 25 V CB -0.616 30.840 31.823 -0.611 0.000 0.654 25 V HN 0.758 nan 8.190 nan 0.000 0.451 26 E N 0.272 120.368 120.200 -0.173 0.000 2.051 26 E HA -0.254 4.096 4.350 0.000 0.000 0.192 26 E C 2.323 178.881 176.600 -0.071 0.000 0.991 26 E CA 1.391 57.731 56.400 -0.099 0.000 0.799 26 E CB -0.052 29.601 29.700 -0.079 0.000 0.748 26 E HN 0.546 nan 8.360 nan 0.000 0.449 27 K N 0.339 120.697 120.400 -0.070 0.000 2.032 27 K HA -0.207 4.113 4.320 0.000 0.000 0.209 27 K C 2.271 178.842 176.600 -0.049 0.000 1.048 27 K CA 1.606 57.861 56.287 -0.053 0.000 0.927 27 K CB -0.132 32.338 32.500 -0.050 0.000 0.712 27 K HN -0.106 nan 8.250 nan 0.000 0.441 28 K N 0.873 121.238 120.400 -0.058 0.000 2.217 28 K HA -0.002 4.319 4.320 0.000 0.000 0.202 28 K C 1.640 178.217 176.600 -0.038 0.000 1.051 28 K CA 1.141 57.400 56.287 -0.046 0.000 0.952 28 K CB -0.119 32.352 32.500 -0.048 0.000 0.736 28 K HN 0.146 nan 8.250 nan 0.000 0.453 29 A N -0.624 122.169 122.820 -0.045 0.000 1.930 29 A HA -0.085 4.235 4.320 0.000 0.000 0.217 29 A C 2.208 179.773 177.584 -0.033 0.000 1.175 29 A CA 2.006 54.022 52.037 -0.035 0.000 0.627 29 A CB -0.825 18.152 19.000 -0.038 0.000 0.815 29 A HN 0.366 nan 8.150 nan 0.000 0.443 30 T N -0.262 114.271 114.554 -0.035 0.000 2.896 30 T HA -0.072 4.278 4.350 0.000 0.000 0.263 30 T C 1.901 176.586 174.700 -0.025 0.000 1.050 30 T CA 1.288 63.369 62.100 -0.031 0.000 1.140 30 T CB -0.168 68.682 68.868 -0.031 0.000 0.877 30 T HN 0.831 nan 8.240 nan 0.000 0.457 31 E N 1.906 122.091 120.200 -0.024 0.000 2.106 31 E HA -0.129 4.221 4.350 0.000 0.000 0.192 31 E C 2.129 178.720 176.600 -0.016 0.000 0.984 31 E CA 1.157 57.545 56.400 -0.019 0.000 0.806 31 E CB -0.556 29.132 29.700 -0.020 0.000 0.750 31 E HN 0.700 nan 8.360 nan 0.000 0.458 32 I N -1.204 119.356 120.570 -0.017 0.000 3.444 32 I HA 0.042 4.212 4.170 0.000 0.000 0.287 32 I C 0.502 176.611 176.117 -0.013 0.000 1.302 32 I CA 0.380 61.672 61.300 -0.012 0.000 1.368 32 I CB -0.614 37.380 38.000 -0.010 0.000 1.048 32 I HN 0.146 nan 8.210 nan 0.000 0.487 33 N N 0.977 119.666 118.700 -0.018 0.000 2.727 33 N HA -0.175 4.565 4.740 0.000 0.000 0.251 33 N C -0.743 174.751 175.510 -0.026 0.000 1.040 33 N CA 0.564 53.602 53.050 -0.020 0.000 0.712 33 N CB -0.483 37.996 38.487 -0.014 0.000 0.912 33 N HN 0.417 nan 8.380 nan 0.000 0.545 34 V N 0.371 120.264 119.914 -0.035 0.000 3.007 34 V HA 0.854 4.974 4.120 0.000 0.000 0.311 34 V C -0.830 175.221 176.094 -0.072 0.000 1.120 34 V CA -0.090 62.178 62.300 -0.053 0.000 0.980 34 V CB 2.031 33.833 31.823 -0.036 0.000 1.033 34 V HN 0.329 nan 8.190 nan 0.000 0.429 35 A N 4.799 127.546 122.820 -0.121 0.000 2.287 35 A HA 0.841 5.161 4.320 0.000 0.000 0.317 35 A C -0.538 176.965 177.584 -0.135 0.000 1.220 35 A CA -0.048 51.915 52.037 -0.124 0.000 0.835 35 A CB 1.167 20.079 19.000 -0.146 0.000 1.180 35 A HN 1.748 nan 8.150 nan 0.000 0.500 36 V N 0.397 120.275 119.914 -0.059 0.000 3.158 36 V HA 0.899 5.019 4.120 0.000 0.000 0.315 36 V C -0.507 175.610 176.094 0.037 0.000 1.148 36 V CA -0.825 61.470 62.300 -0.008 0.000 1.042 36 V CB 1.616 33.463 31.823 0.039 0.000 1.101 36 V HN 0.621 nan 8.190 nan 0.000 0.448 37 V N 1.510 121.475 119.914 0.084 0.000 2.448 37 V HA 0.548 4.668 4.120 0.000 0.000 0.295 37 V C -0.793 175.411 176.094 0.183 0.000 1.025 37 V CA -0.178 62.188 62.300 0.111 0.000 0.859 37 V CB 1.236 33.110 31.823 0.085 0.000 0.988 37 V HN 0.819 nan 8.190 nan 0.000 0.431 38 F N 3.203 123.165 119.950 0.019 0.000 2.495 38 F HA 0.760 5.287 4.527 0.000 0.000 0.327 38 F C 0.161 175.974 175.800 0.022 0.000 1.103 38 F CA -0.055 57.957 58.000 0.020 0.000 0.949 38 F CB 2.015 41.024 39.000 0.015 0.000 1.142 38 F HN 0.445 nan 8.300 nan 0.000 0.457 39 S N 4.212 119.531 115.700 -0.636 0.000 2.614 39 S HA 0.659 5.129 4.470 0.000 0.000 0.288 39 S C -1.408 172.832 174.600 -0.600 0.000 1.137 39 S CA -0.726 57.212 58.200 -0.437 0.000 0.992 39 S CB 1.768 64.847 63.200 -0.202 0.000 1.026 39 S HN 0.426 nan 8.310 nan 0.000 0.486 40 V N 3.449 123.133 119.914 -0.382 0.000 2.448 40 V HA 0.618 4.738 4.120 0.000 0.000 0.295 40 V C 0.049 176.073 176.094 -0.115 0.000 1.025 40 V CA -0.830 61.317 62.300 -0.254 0.000 0.859 40 V CB 1.481 33.218 31.823 -0.143 0.000 0.988 40 V HN 0.760 nan 8.190 nan 0.000 0.431 41 V N 1.159 121.021 119.914 -0.087 0.000 2.612 41 V HA 0.746 4.867 4.120 0.000 0.000 0.301 41 V C 0.026 176.099 176.094 -0.035 0.000 1.046 41 V CA -0.680 61.602 62.300 -0.030 0.000 0.946 41 V CB 1.683 33.520 31.823 0.024 0.000 1.003 41 V HN 0.877 nan 8.190 nan 0.000 0.459 42 D N 3.042 123.434 120.400 -0.012 0.000 2.376 42 D HA 0.135 4.775 4.640 0.000 0.000 0.268 42 D C 1.290 177.577 176.300 -0.021 0.000 1.252 42 D CA -0.394 53.597 54.000 -0.015 0.000 1.041 42 D CB 0.278 41.080 40.800 0.003 0.000 1.109 42 D HN 0.496 nan 8.370 nan 0.000 0.552 43 R N -0.652 119.839 120.500 -0.015 0.000 2.105 43 R HA -0.080 4.260 4.340 0.000 0.000 0.239 43 R C 1.828 178.112 176.300 -0.026 0.000 1.135 43 R CA 1.538 57.625 56.100 -0.022 0.000 0.967 43 R CB -0.936 29.360 30.300 -0.006 0.000 0.861 43 R HN 0.694 nan 8.270 nan 0.000 0.442 44 G N -1.453 107.346 108.800 -0.002 0.000 2.985 44 G HA2 0.139 4.099 3.960 0.000 0.000 0.209 44 G HA3 0.139 4.099 3.960 0.000 0.000 0.209 44 G C 0.769 175.699 174.900 0.051 0.000 1.165 44 G CA 0.430 45.540 45.100 0.016 0.000 0.776 44 G HN 0.534 nan 8.290 nan 0.000 0.541 45 G N -0.048 108.774 108.800 0.037 0.000 2.136 45 G HA2 -0.276 3.684 3.960 0.000 0.000 0.242 45 G HA3 -0.276 3.684 3.960 0.000 0.000 0.242 45 G C 0.130 175.148 174.900 0.195 0.000 0.989 45 G CA -0.127 45.039 45.100 0.111 0.000 0.682 45 G HN 0.435 nan 8.290 nan 0.000 0.522 46 N N 0.992 119.754 118.700 0.102 0.000 2.520 46 N HA 0.344 5.084 4.740 0.000 0.000 0.273 46 N C 0.549 176.085 175.510 0.043 0.000 1.155 46 N CA 0.297 53.390 53.050 0.071 0.000 0.967 46 N CB 0.772 39.287 38.487 0.046 0.000 1.092 46 N HN 0.175 nan 8.380 nan 0.000 0.457 47 T N 2.404 116.975 114.554 0.029 0.000 2.902 47 T HA 0.074 4.425 4.350 0.000 0.000 0.301 47 T C 1.800 176.503 174.700 0.004 0.000 1.012 47 T CA 0.110 62.215 62.100 0.009 0.000 1.151 47 T CB 0.436 69.303 68.868 -0.001 0.000 0.946 47 T HN 0.298 nan 8.240 nan 0.000 0.542 48 L N 2.736 123.956 121.223 -0.005 0.000 2.286 48 L HA 0.484 4.825 4.340 0.000 0.000 0.203 48 L C 0.536 177.411 176.870 0.008 0.000 1.068 48 L CA 0.406 55.248 54.840 0.004 0.000 0.811 48 L CB 0.136 42.199 42.059 0.007 0.000 0.989 48 L HN 0.429 nan 8.230 nan 0.000 0.467 49 L N 0.146 121.365 121.223 -0.006 0.000 2.549 49 L HA 0.534 4.874 4.340 0.000 0.000 0.259 49 L C -1.826 175.040 176.870 -0.008 0.000 0.934 49 L CA -0.334 54.514 54.840 0.014 0.000 0.865 49 L CB 2.490 44.583 42.059 0.057 0.000 1.352 49 L HN -0.118 nan 8.230 nan 0.000 0.410 50 I N 4.241 124.822 120.570 0.018 0.000 2.478 50 I HA 0.432 4.602 4.170 0.000 0.000 0.287 50 I C -1.037 175.115 176.117 0.059 0.000 1.042 50 I CA -0.379 60.934 61.300 0.022 0.000 1.067 50 I CB 2.002 40.006 38.000 0.008 0.000 1.233 50 I HN 0.590 nan 8.210 nan 0.000 0.431 51 Q N 6.855 126.714 119.800 0.097 0.000 2.294 51 Q HA 0.423 4.763 4.340 0.000 0.000 0.264 51 Q C -1.234 174.820 176.000 0.090 0.000 0.992 51 Q CA -0.797 55.065 55.803 0.098 0.000 0.747 51 Q CB 2.114 30.930 28.738 0.130 0.000 1.262 51 Q HN 0.653 nan 8.270 nan 0.000 0.452 52 R N 5.158 125.692 120.500 0.057 0.000 2.310 52 R HA 0.408 4.748 4.340 0.000 0.000 0.324 52 R C -0.597 175.717 176.300 0.024 0.000 0.955 52 R CA -0.408 55.719 56.100 0.044 0.000 0.830 52 R CB 0.916 31.240 30.300 0.040 0.000 1.154 52 R HN 0.662 nan 8.270 nan 0.000 0.458 53 M N 3.710 123.316 119.600 0.010 0.000 2.249 53 M HA -0.047 4.433 4.480 0.000 0.000 0.340 53 M C 0.848 177.137 176.300 -0.019 0.000 1.166 53 M CA 0.327 55.621 55.300 -0.010 0.000 1.115 53 M CB 0.688 33.271 32.600 -0.028 0.000 1.606 53 M HN 0.639 nan 8.290 nan 0.000 0.448 54 D N 1.608 121.998 120.400 -0.016 0.000 2.158 54 D HA -0.175 4.465 4.640 0.000 0.000 0.197 54 D C 0.943 177.229 176.300 -0.024 0.000 0.995 54 D CA 1.574 55.566 54.000 -0.013 0.000 0.846 54 D CB 0.079 40.873 40.800 -0.009 0.000 0.941 54 D HN 0.565 nan 8.370 nan 0.000 0.456 55 E N 0.181 120.352 120.200 -0.049 0.000 2.463 55 E HA 0.228 4.578 4.350 0.000 0.000 0.193 55 E C 0.293 176.795 176.600 -0.163 0.000 1.041 55 E CA -0.175 56.180 56.400 -0.075 0.000 0.879 55 E CB 0.218 29.874 29.700 -0.073 0.000 0.997 55 E HN 0.144 nan 8.360 nan 0.000 0.478 56 A N 0.868 123.598 122.820 -0.151 0.000 2.407 56 A HA 0.271 4.591 4.320 0.000 0.000 0.248 56 A C -0.264 177.238 177.584 -0.137 0.000 1.082 56 A CA -0.401 51.494 52.037 -0.235 0.000 0.785 56 A CB -0.188 18.746 19.000 -0.109 0.000 1.020 56 A HN -0.011 nan 8.150 nan 0.000 0.489 57 F N 1.832 121.799 119.950 0.028 0.000 2.590 57 F HA 0.137 4.664 4.527 0.000 0.000 0.389 57 F C 1.772 177.589 175.800 0.029 0.000 1.049 57 F CA 0.311 58.327 58.000 0.026 0.000 1.199 57 F CB -0.192 38.824 39.000 0.027 0.000 1.058 57 F HN 0.424 nan 8.300 nan 0.000 0.556 58 V N 0.381 120.419 119.914 0.207 0.000 3.078 58 V HA -0.166 3.954 4.120 0.000 0.000 0.265 58 V C 1.748 177.911 176.094 0.114 0.000 1.122 58 V CA 1.597 63.971 62.300 0.122 0.000 1.141 58 V CB -0.991 30.882 31.823 0.083 0.000 0.735 58 V HN 0.799 nan 8.190 nan 0.000 0.498 59 S N -0.165 115.618 115.700 0.139 0.000 2.474 59 S HA -0.066 4.404 4.470 0.000 0.000 0.235 59 S C 1.813 176.490 174.600 0.127 0.000 0.997 59 S CA 1.358 59.619 58.200 0.101 0.000 0.949 59 S CB -0.486 62.743 63.200 0.048 0.000 0.766 59 S HN 0.577 nan 8.310 nan 0.000 0.517 60 S N -0.099 115.705 115.700 0.174 0.000 2.575 60 S HA 0.213 4.683 4.470 0.000 0.000 0.215 60 S C 1.558 176.224 174.600 0.112 0.000 0.966 60 S CA -0.171 58.130 58.200 0.170 0.000 0.911 60 S CB -0.515 62.811 63.200 0.210 0.000 0.780 60 S HN 0.659 nan 8.310 nan 0.000 0.514 61 C N 1.135 120.486 119.300 0.086 0.000 2.508 61 C HA -0.052 4.408 4.460 0.000 0.000 0.280 61 C C 2.577 177.589 174.990 0.036 0.000 1.262 61 C CA 0.726 59.777 59.018 0.054 0.000 1.706 61 C CB -0.891 26.875 27.740 0.043 0.000 2.078 61 C HN 0.559 nan 8.230 nan 0.000 0.480 62 D N 0.499 120.918 120.400 0.031 0.000 2.144 62 D HA -0.085 4.555 4.640 0.000 0.000 0.199 62 D C 1.899 178.211 176.300 0.020 0.000 0.984 62 D CA 1.080 55.087 54.000 0.011 0.000 0.834 62 D CB -0.301 40.501 40.800 0.004 0.000 0.955 62 D HN 0.471 nan 8.370 nan 0.000 0.465 63 I N -0.118 120.487 120.570 0.058 0.000 2.163 63 I HA -0.295 3.875 4.170 0.000 0.000 0.243 63 I C 2.520 178.664 176.117 0.046 0.000 1.085 63 I CA 1.257 62.604 61.300 0.077 0.000 1.347 63 I CB -0.413 37.688 38.000 0.169 0.000 1.044 63 I HN 0.017 nan 8.210 nan 0.000 0.408 64 S N 0.913 116.645 115.700 0.053 0.000 2.356 64 S HA -0.195 4.275 4.470 0.000 0.000 0.223 64 S C 2.055 176.644 174.600 -0.018 0.000 1.032 64 S CA 1.360 59.574 58.200 0.024 0.000 1.005 64 S CB -0.383 62.837 63.200 0.033 0.000 0.867 64 S HN 0.322 nan 8.310 nan 0.000 0.449 65 L N 2.766 123.980 121.223 -0.015 0.000 2.017 65 L HA -0.044 4.296 4.340 0.000 0.000 0.208 65 L C 1.857 178.741 176.870 0.024 0.000 1.073 65 L CA 2.044 56.874 54.840 -0.018 0.000 0.745 65 L CB -1.005 41.041 42.059 -0.023 0.000 0.894 65 L HN 0.292 nan 8.230 nan 0.000 0.432 66 N N -0.297 118.413 118.700 0.017 0.000 2.381 66 N HA -0.159 4.581 4.740 0.000 0.000 0.182 66 N C 1.715 177.272 175.510 0.077 0.000 1.025 66 N CA 0.946 54.032 53.050 0.061 0.000 0.888 66 N CB -0.169 38.316 38.487 -0.003 0.000 0.965 66 N HN 0.438 nan 8.380 nan 0.000 0.438 67 K N 0.969 121.371 120.400 0.003 0.000 2.002 67 K HA -0.004 4.317 4.320 0.000 0.000 0.209 67 K C 2.110 178.703 176.600 -0.011 0.000 1.048 67 K CA 1.333 57.603 56.287 -0.028 0.000 0.930 67 K CB -0.180 32.297 32.500 -0.037 0.000 0.714 67 K HN 0.109 nan 8.250 nan 0.000 0.438 68 A N 0.735 123.544 122.820 -0.019 0.000 1.873 68 A HA -0.242 4.079 4.320 0.000 0.000 0.218 68 A C 1.984 179.576 177.584 0.014 0.000 1.193 68 A CA 1.828 53.845 52.037 -0.034 0.000 0.629 68 A CB -1.181 17.768 19.000 -0.084 0.000 0.826 68 A HN 0.644 nan 8.150 nan 0.000 0.447 69 W N 1.074 122.322 121.300 -0.088 0.000 2.335 69 W HA -0.179 4.481 4.660 0.000 0.000 0.311 69 W C 2.559 179.036 176.519 -0.069 0.000 1.213 69 W CA 2.169 59.470 57.345 -0.072 0.000 1.274 69 W CB -0.499 28.922 29.460 -0.065 0.000 1.148 69 W HN 0.293 nan 8.180 nan 0.000 0.498 70 S N 0.569 116.327 115.700 0.097 0.000 2.365 70 S HA -0.299 4.171 4.470 0.000 0.000 0.221 70 S C 2.038 176.492 174.600 -0.243 0.000 1.037 70 S CA 2.186 60.323 58.200 -0.104 0.000 1.060 70 S CB -1.325 61.885 63.200 0.017 0.000 0.974 70 S HN 0.435 nan 8.310 nan 0.000 0.427 71 A N 0.139 122.870 122.820 -0.148 0.000 1.917 71 A HA -0.225 4.095 4.320 0.000 0.000 0.219 71 A C 2.469 179.943 177.584 -0.184 0.000 1.182 71 A CA 1.872 53.826 52.037 -0.139 0.000 0.633 71 A CB -1.469 17.482 19.000 -0.081 0.000 0.819 71 A HN 0.642 nan 8.150 nan 0.000 0.448 72 C N -0.898 118.267 119.300 -0.225 0.000 2.418 72 C HA -0.091 4.369 4.460 0.000 0.000 0.280 72 C C 3.186 177.985 174.990 -0.318 0.000 1.223 72 C CA 1.826 60.697 59.018 -0.245 0.000 1.736 72 C CB -1.210 26.376 27.740 -0.258 0.000 2.056 72 C HN 0.587 nan 8.230 nan 0.000 0.459 73 S N 0.607 115.986 115.700 -0.535 0.000 2.368 73 S HA -0.037 4.433 4.470 0.000 0.000 0.224 73 S C 1.614 175.986 174.600 -0.379 0.000 1.029 73 S CA 1.462 59.313 58.200 -0.581 0.000 0.988 73 S CB -0.358 62.167 63.200 -1.125 0.000 0.838 73 S HN 0.634 nan 8.310 nan 0.000 0.462 74 L N 0.552 121.571 121.223 -0.340 0.000 2.478 74 L HA 0.137 4.477 4.340 0.000 0.000 0.223 74 L C 0.847 177.620 176.870 -0.161 0.000 1.140 74 L CA 0.506 55.218 54.840 -0.214 0.000 0.842 74 L CB -0.305 41.645 42.059 -0.182 0.000 0.953 74 L HN 0.262 nan 8.230 nan 0.000 0.452 75 K N -0.035 120.265 120.400 -0.167 0.000 3.472 75 K HA -0.228 4.092 4.320 0.000 0.000 0.315 75 K C 0.147 176.689 176.600 -0.096 0.000 1.320 75 K CA 1.171 57.386 56.287 -0.121 0.000 0.962 75 K CB -1.079 31.360 32.500 -0.101 0.000 1.251 75 K HN 0.630 nan 8.250 nan 0.000 0.443 76 Q N -1.076 118.659 119.800 -0.108 0.000 2.615 76 Q HA 0.596 4.936 4.340 0.000 0.000 0.298 76 Q C -0.143 175.788 176.000 -0.115 0.000 1.023 76 Q CA -0.854 54.887 55.803 -0.104 0.000 0.768 76 Q CB 1.458 30.124 28.738 -0.119 0.000 1.500 76 Q HN 0.064 nan 8.270 nan 0.000 0.441 77 G N 0.171 108.876 108.800 -0.158 0.000 2.403 77 G HA2 0.262 4.222 3.960 0.000 0.000 0.259 77 G HA3 0.262 4.222 3.960 0.000 0.000 0.259 77 G C 1.002 175.786 174.900 -0.192 0.000 1.244 77 G CA 0.185 45.204 45.100 -0.134 0.000 0.849 77 G HN 0.745 nan 8.290 nan 0.000 0.532 78 T N -0.448 114.071 114.554 -0.059 0.000 2.802 78 T HA -0.313 4.037 4.350 0.000 0.000 0.269 78 T C 1.906 176.592 174.700 -0.024 0.000 1.062 78 T CA 2.083 64.145 62.100 -0.063 0.000 1.133 78 T CB -0.524 68.297 68.868 -0.079 0.000 0.852 78 T HN 0.810 nan 8.240 nan 0.000 0.485 79 H N 1.129 120.206 119.070 0.010 0.000 2.462 79 H HA 0.106 4.662 4.556 0.000 0.000 0.292 79 H C 1.775 177.121 175.328 0.030 0.000 1.049 79 H CA 1.250 57.322 56.048 0.039 0.000 1.334 79 H CB -0.372 29.418 29.762 0.046 0.000 1.404 79 H HN 0.508 nan 8.280 nan 0.000 0.544 80 E N 1.461 121.327 120.200 -0.556 0.000 2.106 80 E HA -0.079 4.271 4.350 0.000 0.000 0.192 80 E C 2.400 178.923 176.600 -0.127 0.000 0.984 80 E CA 1.300 57.497 56.400 -0.339 0.000 0.806 80 E CB 0.074 29.554 29.700 -0.366 0.000 0.750 80 E HN 0.685 nan 8.360 nan 0.000 0.458 81 I N -1.132 119.379 120.570 -0.099 0.000 3.419 81 I HA 0.014 4.184 4.170 0.000 0.000 0.286 81 I C 1.636 177.756 176.117 0.005 0.000 1.268 81 I CA 0.607 61.881 61.300 -0.043 0.000 1.414 81 I CB -0.586 37.386 38.000 -0.047 0.000 1.074 81 I HN -0.173 nan 8.210 nan 0.000 0.457 82 T N 2.373 116.943 114.554 0.026 0.000 2.685 82 T HA -0.193 4.157 4.350 0.000 0.000 0.268 82 T C 2.123 176.862 174.700 0.065 0.000 1.034 82 T CA 2.481 64.624 62.100 0.072 0.000 1.149 82 T CB -0.357 68.573 68.868 0.104 0.000 0.860 82 T HN 0.737 nan 8.240 nan 0.000 0.449 83 S N 1.572 117.299 115.700 0.045 0.000 2.414 83 S HA 0.188 4.658 4.470 0.000 0.000 0.227 83 S C 2.359 176.980 174.600 0.036 0.000 1.022 83 S CA 0.632 58.855 58.200 0.038 0.000 0.958 83 S CB -0.422 62.796 63.200 0.029 0.000 0.797 83 S HN 0.510 nan 8.310 nan 0.000 0.493 84 A N 1.442 124.282 122.820 0.033 0.000 2.119 84 A HA 0.211 4.531 4.320 0.000 0.000 0.217 84 A C 2.198 179.823 177.584 0.069 0.000 1.153 84 A CA 1.237 53.297 52.037 0.037 0.000 0.692 84 A CB -0.630 18.383 19.000 0.021 0.000 0.799 84 A HN 1.005 nan 8.150 nan 0.000 0.458 85 V N -4.120 115.847 119.914 0.089 0.000 3.635 85 V HA 0.118 4.238 4.120 0.000 0.000 0.266 85 V C 0.246 176.473 176.094 0.223 0.000 1.316 85 V CA -0.494 61.896 62.300 0.150 0.000 1.060 85 V CB -0.704 31.189 31.823 0.117 0.000 0.820 85 V HN 0.334 nan 8.190 nan 0.000 0.447 86 Q N 1.981 121.855 119.800 0.123 0.000 2.394 86 Q HA 0.086 4.426 4.340 0.000 0.000 0.347 86 Q C -2.313 173.638 176.000 -0.082 0.000 1.144 86 Q CA -0.425 55.410 55.803 0.053 0.000 1.050 86 Q CB -0.480 28.266 28.738 0.014 0.000 1.188 86 Q HN 0.334 nan 8.270 nan 0.000 0.406 87 P HA -0.040 nan 4.420 nan 0.000 0.264 87 P C 0.782 177.825 177.300 -0.428 0.000 1.183 87 P CA 1.408 64.015 63.100 -0.822 0.000 0.763 87 P CB 0.346 31.718 31.700 -0.547 0.000 0.807 88 G N 1.099 109.650 108.800 -0.415 0.000 2.284 88 G HA2 -0.201 3.760 3.960 0.000 0.000 0.230 88 G HA3 -0.201 3.760 3.960 0.000 0.000 0.230 88 G C 0.296 175.150 174.900 -0.076 0.000 1.021 88 G CA -0.311 44.685 45.100 -0.172 0.000 0.619 88 G HN 0.533 nan 8.290 nan 0.000 0.510 89 Q N 0.607 120.373 119.800 -0.056 0.000 2.308 89 Q HA 0.520 4.861 4.340 0.000 0.000 0.207 89 Q C 1.929 177.966 176.000 0.062 0.000 1.035 89 Q CA 0.521 56.331 55.803 0.012 0.000 1.008 89 Q CB 0.793 29.545 28.738 0.022 0.000 1.168 89 Q HN 0.597 nan 8.270 nan 0.000 0.565 90 S N -0.941 114.792 115.700 0.054 0.000 2.489 90 S HA 0.047 4.517 4.470 0.000 0.000 0.228 90 S C 1.402 176.043 174.600 0.069 0.000 0.995 90 S CA 0.469 58.700 58.200 0.052 0.000 0.934 90 S CB 0.150 63.369 63.200 0.031 0.000 0.771 90 S HN 0.500 nan 8.310 nan 0.000 0.522 91 L N 0.117 121.392 121.223 0.087 0.000 3.184 91 L HA 0.398 4.738 4.340 0.000 0.000 0.283 91 L C -0.219 176.722 176.870 0.118 0.000 1.218 91 L CA -0.644 54.242 54.840 0.076 0.000 1.028 91 L CB 0.136 42.222 42.059 0.044 0.000 1.400 91 L HN 0.205 nan 8.230 nan 0.000 0.591 92 Y N 1.985 122.292 120.300 0.011 0.000 2.916 92 Y HA 0.100 4.650 4.550 0.000 0.000 0.344 92 Y C 1.366 177.274 175.900 0.014 0.000 1.282 92 Y CA 1.307 59.415 58.100 0.014 0.000 1.604 92 Y CB 0.166 38.633 38.460 0.013 0.000 1.207 92 Y HN 0.342 nan 8.280 nan 0.000 0.561 93 G N 3.948 112.519 108.800 -0.382 0.000 2.194 93 G HA2 -0.333 3.627 3.960 0.000 0.000 0.236 93 G HA3 -0.333 3.627 3.960 0.000 0.000 0.236 93 G C 0.762 175.587 174.900 -0.124 0.000 0.987 93 G CA 0.237 45.148 45.100 -0.314 0.000 0.635 93 G HN 0.738 nan 8.290 nan 0.000 0.520 94 L N 1.630 122.820 121.223 -0.054 0.000 2.079 94 L HA -0.088 4.252 4.340 0.000 0.000 0.210 94 L C 3.092 179.954 176.870 -0.013 0.000 1.081 94 L CA 3.121 57.951 54.840 -0.017 0.000 0.752 94 L CB -0.427 41.636 42.059 0.006 0.000 0.896 94 L HN 0.632 nan 8.230 nan 0.000 0.433 95 Q N -0.715 119.074 119.800 -0.019 0.000 2.291 95 Q HA -0.194 4.146 4.340 0.000 0.000 0.206 95 Q C 1.859 177.852 176.000 -0.012 0.000 0.976 95 Q CA 1.728 57.530 55.803 -0.000 0.000 0.875 95 Q CB -0.639 28.111 28.738 0.019 0.000 0.927 95 Q HN 0.582 nan 8.270 nan 0.000 0.450 96 L N 1.739 122.938 121.223 -0.040 0.000 2.567 96 L HA 0.135 4.475 4.340 0.000 0.000 0.225 96 L C 1.435 178.289 176.870 -0.027 0.000 1.119 96 L CA 0.422 55.237 54.840 -0.041 0.000 0.871 96 L CB -0.209 41.808 42.059 -0.070 0.000 1.036 96 L HN 0.154 nan 8.230 nan 0.000 0.459 97 T N -2.990 111.557 114.554 -0.012 0.000 2.816 97 T HA 0.164 4.515 4.350 0.000 0.000 0.282 97 T C 0.797 175.506 174.700 0.015 0.000 0.993 97 T CA -0.408 61.694 62.100 0.003 0.000 0.994 97 T CB 0.883 69.761 68.868 0.017 0.000 1.025 97 T HN 0.312 nan 8.240 nan 0.000 0.529 98 N N 0.987 119.696 118.700 0.016 0.000 2.735 98 N HA -0.204 4.536 4.740 0.000 0.000 0.248 98 N C -0.342 175.116 175.510 -0.088 0.000 1.083 98 N CA 0.981 54.029 53.050 -0.002 0.000 0.703 98 N CB -1.026 37.529 38.487 0.113 0.000 1.005 98 N HN 0.818 nan 8.380 nan 0.000 0.550 99 Q N -1.486 118.273 119.800 -0.069 0.000 2.475 99 Q HA -0.255 4.085 4.340 0.000 0.000 0.280 99 Q C 0.080 176.030 176.000 -0.084 0.000 1.234 99 Q CA 1.531 57.284 55.803 -0.083 0.000 0.873 99 Q CB -1.658 27.013 28.738 -0.112 0.000 1.256 99 Q HN 0.638 nan 8.270 nan 0.000 0.475 100 Q N -2.514 117.255 119.800 -0.052 0.000 2.480 100 Q HA -0.305 4.035 4.340 0.000 0.000 0.265 100 Q C 0.515 176.488 176.000 -0.043 0.000 1.072 100 Q CA 1.605 57.388 55.803 -0.033 0.000 1.018 100 Q CB -1.040 27.686 28.738 -0.021 0.000 1.433 100 Q HN 0.631 nan 8.270 nan 0.000 0.513 101 R N -0.213 120.240 120.500 -0.078 0.000 2.275 101 R HA 0.174 4.514 4.340 0.000 0.000 0.199 101 R C 0.309 176.666 176.300 0.096 0.000 0.989 101 R CA 0.343 56.380 56.100 -0.105 0.000 1.016 101 R CB 0.432 30.459 30.300 -0.454 0.000 0.918 101 R HN 0.330 nan 8.270 nan 0.000 0.473 102 I N 2.841 123.482 120.570 0.119 0.000 2.282 102 I HA 0.138 4.308 4.170 0.000 0.000 0.290 102 I C -0.221 175.901 176.117 0.008 0.000 1.090 102 I CA -0.338 61.048 61.300 0.143 0.000 1.231 102 I CB 0.764 38.848 38.000 0.141 0.000 1.434 102 I HN -0.094 nan 8.210 nan 0.000 0.487 103 I N 7.326 127.855 120.570 -0.067 0.000 2.395 103 I HA 0.128 4.298 4.170 0.000 0.000 0.289 103 I C 1.237 177.175 176.117 -0.298 0.000 1.023 103 I CA 0.016 61.153 61.300 -0.271 0.000 1.350 103 I CB 1.591 39.335 38.000 -0.427 0.000 1.409 103 I HN 0.582 nan 8.210 nan 0.000 0.507 104 I N 2.930 123.334 120.570 -0.277 0.000 3.956 104 I HA 0.195 4.365 4.170 0.000 0.000 0.333 104 I C 0.017 176.150 176.117 0.027 0.000 1.302 104 I CA -0.062 61.202 61.300 -0.060 0.000 1.122 104 I CB -0.113 37.928 38.000 0.069 0.000 1.013 104 I HN 0.268 nan 8.210 nan 0.000 0.405 105 F N 0.604 120.591 119.950 0.061 0.000 2.556 105 F HA 0.908 5.435 4.527 0.000 0.000 0.327 105 F C 0.698 176.551 175.800 0.089 0.000 1.059 105 F CA -1.499 56.544 58.000 0.072 0.000 0.953 105 F CB -0.017 39.021 39.000 0.063 0.000 1.227 105 F HN -0.134 nan 8.300 nan 0.000 0.478 106 G N -0.464 108.529 108.800 0.321 0.000 2.491 106 G HA2 0.420 4.380 3.960 0.000 0.000 0.238 106 G HA3 0.420 4.380 3.960 0.000 0.000 0.238 106 G C 0.575 175.599 174.900 0.205 0.000 1.277 106 G CA -0.012 45.230 45.100 0.237 0.000 0.851 106 G HN 1.700 nan 8.290 nan 0.000 0.573 107 G N -0.168 108.717 108.800 0.142 0.000 3.246 107 G HA2 0.251 4.211 3.960 0.000 0.000 0.218 107 G HA3 0.251 4.211 3.960 0.000 0.000 0.218 107 G C 0.455 175.405 174.900 0.083 0.000 0.978 107 G CA 0.399 45.570 45.100 0.119 0.000 0.825 107 G HN 1.446 nan 8.290 nan 0.000 0.546 108 G N 0.353 109.193 108.800 0.065 0.000 2.417 108 G HA2 0.685 4.645 3.960 0.000 0.000 0.320 108 G HA3 0.685 4.645 3.960 0.000 0.000 0.320 108 G C -0.923 174.009 174.900 0.053 0.000 1.204 108 G CA -0.540 44.576 45.100 0.028 0.000 0.923 108 G HN 0.453 nan 8.290 nan 0.000 0.466 109 L N 3.649 124.891 121.223 0.032 0.000 2.431 109 L HA 0.472 4.812 4.340 0.000 0.000 0.266 109 L C -2.294 174.569 176.870 -0.011 0.000 0.978 109 L CA -2.185 52.678 54.840 0.038 0.000 0.822 109 L CB 3.690 45.790 42.059 0.068 0.000 1.310 109 L HN 0.353 nan 8.230 nan 0.000 0.409 110 P HA 0.131 nan 4.420 nan 0.000 0.278 110 P C -0.718 176.548 177.300 -0.056 0.000 1.238 110 P CA -0.312 62.754 63.100 -0.056 0.000 0.794 110 P CB 1.425 33.089 31.700 -0.061 0.000 0.955 111 V N 4.900 124.752 119.914 -0.103 0.000 2.389 111 V HA 0.180 4.300 4.120 0.000 0.000 0.264 111 V C 0.758 176.797 176.094 -0.091 0.000 1.049 111 V CA -0.033 62.170 62.300 -0.162 0.000 0.932 111 V CB -0.034 31.585 31.823 -0.340 0.000 1.011 111 V HN 0.366 nan 8.190 nan 0.000 0.475 112 I N 6.530 127.093 120.570 -0.011 0.000 2.442 112 I HA 0.332 4.502 4.170 0.000 0.000 0.279 112 I C -0.600 175.616 176.117 0.166 0.000 1.081 112 I CA -0.098 61.233 61.300 0.052 0.000 1.197 112 I CB 0.278 38.298 38.000 0.033 0.000 1.394 112 I HN 0.455 nan 8.210 nan 0.000 0.488 113 F N 5.992 125.953 119.950 0.017 0.000 2.436 113 F HA 0.436 4.963 4.527 0.000 0.000 0.340 113 F C 0.923 176.760 175.800 0.062 0.000 1.113 113 F CA -0.570 57.492 58.000 0.103 0.000 1.022 113 F CB 0.743 39.872 39.000 0.214 0.000 1.128 113 F HN 0.384 nan 8.300 nan 0.000 0.466 114 N N 4.321 122.710 118.700 -0.520 0.000 2.725 114 N HA -0.267 4.473 4.740 0.000 0.000 0.249 114 N C 0.059 175.468 175.510 -0.169 0.000 1.103 114 N CA 1.495 54.303 53.050 -0.402 0.000 0.707 114 N CB -1.152 37.040 38.487 -0.491 0.000 1.043 114 N HN 0.939 nan 8.380 nan 0.000 0.553 115 E N -2.729 117.415 120.200 -0.094 0.000 3.496 115 E HA -0.304 4.046 4.350 0.000 0.000 0.300 115 E C 0.017 176.594 176.600 -0.039 0.000 0.877 115 E CA 0.936 57.306 56.400 -0.050 0.000 1.050 115 E CB -0.815 28.852 29.700 -0.053 0.000 1.532 115 E HN 0.678 nan 8.360 nan 0.000 0.447 116 Q N 0.859 120.639 119.800 -0.033 0.000 2.312 116 Q HA 0.415 4.755 4.340 0.000 0.000 0.263 116 Q C -0.468 175.530 176.000 -0.004 0.000 0.995 116 Q CA -0.543 55.248 55.803 -0.019 0.000 0.853 116 Q CB 1.866 30.597 28.738 -0.011 0.000 1.300 116 Q HN 0.004 nan 8.270 nan 0.000 0.448 117 V N 6.345 126.245 119.914 -0.024 0.000 2.450 117 V HA -0.040 4.080 4.120 0.000 0.000 0.281 117 V C 1.031 177.107 176.094 -0.029 0.000 1.019 117 V CA 0.723 63.001 62.300 -0.037 0.000 1.062 117 V CB 0.027 31.811 31.823 -0.065 0.000 0.979 117 V HN 0.747 nan 8.190 nan 0.000 0.477 118 I N 2.281 122.836 120.570 -0.026 0.000 3.976 118 I HA 0.758 4.928 4.170 0.000 0.000 0.337 118 I C 0.727 176.810 176.117 -0.056 0.000 1.359 118 I CA 0.379 61.672 61.300 -0.011 0.000 1.098 118 I CB 0.230 38.263 38.000 0.055 0.000 1.027 118 I HN 0.697 nan 8.210 nan 0.000 0.394 119 G N 0.871 109.620 108.800 -0.085 0.000 2.357 119 G HA2 0.540 4.500 3.960 0.000 0.000 0.289 119 G HA3 0.540 4.500 3.960 0.000 0.000 0.289 119 G C -1.739 173.091 174.900 -0.118 0.000 1.302 119 G CA -0.225 44.816 45.100 -0.098 0.000 0.936 119 G HN 0.769 nan 8.290 nan 0.000 0.513 120 A N -1.750 121.001 122.820 -0.115 0.000 2.610 120 A HA 1.043 5.363 4.320 0.000 0.000 0.291 120 A C -0.482 177.026 177.584 -0.127 0.000 1.086 120 A CA 0.228 52.198 52.037 -0.111 0.000 0.677 120 A CB 1.285 20.223 19.000 -0.103 0.000 1.278 120 A HN 2.410 nan 8.150 nan 0.000 0.414 121 V N -1.953 117.893 119.914 -0.114 0.000 3.001 121 V HA 1.039 5.159 4.120 0.000 0.000 0.314 121 V C -0.005 176.002 176.094 -0.145 0.000 1.099 121 V CA -0.115 62.065 62.300 -0.200 0.000 0.989 121 V CB 1.630 33.401 31.823 -0.087 0.000 1.040 121 V HN 2.106 nan 8.190 nan 0.000 0.434 122 G N 0.754 109.408 108.800 -0.243 0.000 2.740 122 G HA2 0.633 4.593 3.960 0.000 0.000 0.296 122 G HA3 0.633 4.593 3.960 0.000 0.000 0.296 122 G C -1.745 173.135 174.900 -0.034 0.000 1.439 122 G CA -0.585 44.460 45.100 -0.091 0.000 1.066 122 G HN 1.021 nan 8.290 nan 0.000 0.527 123 V N 0.916 120.891 119.914 0.102 0.000 2.604 123 V HA 0.819 4.939 4.120 0.000 0.000 0.305 123 V C -0.069 176.109 176.094 0.141 0.000 1.043 123 V CA -0.647 61.757 62.300 0.174 0.000 0.888 123 V CB 1.830 33.784 31.823 0.220 0.000 0.995 123 V HN 0.812 nan 8.190 nan 0.000 0.429 124 S N 2.158 117.943 115.700 0.140 0.000 2.549 124 S HA 0.821 5.291 4.470 0.000 0.000 0.280 124 S C 0.391 175.072 174.600 0.136 0.000 1.109 124 S CA 0.460 58.758 58.200 0.163 0.000 0.905 124 S CB 1.815 65.126 63.200 0.186 0.000 1.081 124 S HN 1.474 nan 8.310 nan 0.000 0.477 125 G N 1.627 110.519 108.800 0.152 0.000 2.902 125 G HA2 0.146 4.106 3.960 0.000 0.000 0.215 125 G HA3 0.146 4.106 3.960 0.000 0.000 0.215 125 G C 0.370 175.291 174.900 0.034 0.000 0.976 125 G CA 0.295 45.432 45.100 0.062 0.000 0.794 125 G HN 1.165 nan 8.290 nan 0.000 0.557 126 G N -0.205 108.657 108.800 0.103 0.000 3.234 126 G HA2 0.710 4.671 3.960 0.000 0.000 0.159 126 G HA3 0.710 4.671 3.960 0.000 0.000 0.159 126 G C 0.426 175.393 174.900 0.111 0.000 1.175 126 G CA 0.785 45.935 45.100 0.083 0.000 0.900 126 G HN 1.071 nan 8.290 nan 0.000 0.621 127 T N -2.009 112.590 114.554 0.075 0.000 2.849 127 T HA 0.317 4.667 4.350 0.000 0.000 0.284 127 T C 1.389 176.133 174.700 0.073 0.000 1.004 127 T CA -0.034 62.102 62.100 0.060 0.000 1.021 127 T CB 1.414 70.306 68.868 0.041 0.000 1.013 127 T HN 0.223 nan 8.240 nan 0.000 0.527 128 V N 1.586 121.542 119.914 0.069 0.000 2.490 128 V HA -0.108 4.013 4.120 0.000 0.000 0.250 128 V C 2.689 178.832 176.094 0.081 0.000 1.061 128 V CA 2.031 64.396 62.300 0.108 0.000 1.064 128 V CB -1.112 30.781 31.823 0.117 0.000 0.670 128 V HN 0.876 nan 8.190 nan 0.000 0.461 129 E N -0.105 120.126 120.200 0.052 0.000 2.051 129 E HA -0.218 4.132 4.350 0.000 0.000 0.192 129 E C 2.317 178.934 176.600 0.028 0.000 0.991 129 E CA 1.351 57.769 56.400 0.030 0.000 0.799 129 E CB -0.256 29.456 29.700 0.022 0.000 0.748 129 E HN 0.641 nan 8.360 nan 0.000 0.449 130 Q N 0.267 120.089 119.800 0.037 0.000 2.049 130 Q HA -0.146 4.194 4.340 0.000 0.000 0.198 130 Q C 1.623 177.651 176.000 0.047 0.000 0.971 130 Q CA 1.187 57.011 55.803 0.034 0.000 0.833 130 Q CB -0.043 28.714 28.738 0.032 0.000 0.896 130 Q HN 0.273 nan 8.270 nan 0.000 0.434 131 D N 0.774 121.217 120.400 0.071 0.000 2.126 131 D HA -0.249 4.391 4.640 0.000 0.000 0.190 131 D C 1.775 178.125 176.300 0.082 0.000 1.001 131 D CA 1.509 55.567 54.000 0.096 0.000 0.841 131 D CB -0.225 40.657 40.800 0.137 0.000 0.949 131 D HN 0.295 nan 8.370 nan 0.000 0.446 132 Q N -0.104 119.731 119.800 0.057 0.000 2.187 132 Q HA -0.037 4.303 4.340 0.000 0.000 0.199 132 Q C 2.378 178.383 176.000 0.008 0.000 0.957 132 Q CA 0.282 56.099 55.803 0.022 0.000 0.857 132 Q CB -0.090 28.624 28.738 -0.039 0.000 0.929 132 Q HN 0.276 nan 8.270 nan 0.000 0.453 133 L N 0.373 121.603 121.223 0.010 0.000 1.989 133 L HA -0.234 4.106 4.340 0.000 0.000 0.211 133 L C 2.175 179.057 176.870 0.020 0.000 1.071 133 L CA 1.328 56.173 54.840 0.009 0.000 0.749 133 L CB -0.193 41.870 42.059 0.007 0.000 0.890 133 L HN 0.340 nan 8.230 nan 0.000 0.431 134 L N -0.854 120.389 121.223 0.033 0.000 2.083 134 L HA -0.192 4.148 4.340 0.000 0.000 0.209 134 L C 2.694 179.601 176.870 0.063 0.000 1.083 134 L CA 1.071 55.930 54.840 0.032 0.000 0.752 134 L CB -0.686 41.398 42.059 0.041 0.000 0.899 134 L HN 0.353 nan 8.230 nan 0.000 0.433 135 A N -0.739 122.145 122.820 0.106 0.000 1.872 135 A HA -0.223 4.097 4.320 0.000 0.000 0.214 135 A C 2.195 179.846 177.584 0.112 0.000 1.187 135 A CA 1.276 53.409 52.037 0.160 0.000 0.614 135 A CB -0.471 18.613 19.000 0.141 0.000 0.826 135 A HN 0.322 nan 8.150 nan 0.000 0.442 136 Q N -0.120 119.719 119.800 0.066 0.000 2.135 136 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 136 Q C 2.085 178.113 176.000 0.047 0.000 0.981 136 Q CA 1.932 57.764 55.803 0.049 0.000 0.856 136 Q CB -1.209 27.541 28.738 0.021 0.000 0.902 136 Q HN 0.700 nan 8.270 nan 0.000 0.425 137 C N -0.542 118.778 119.300 0.033 0.000 2.419 137 C HA 0.109 4.569 4.460 0.000 0.000 0.281 137 C C 2.483 177.480 174.990 0.011 0.000 1.336 137 C CA 1.013 60.039 59.018 0.013 0.000 1.770 137 C CB -1.300 26.435 27.740 -0.008 0.000 1.929 137 C HN 0.570 nan 8.230 nan 0.000 0.509 138 A N 0.439 123.279 122.820 0.033 0.000 1.930 138 A HA 0.141 4.461 4.320 0.000 0.000 0.215 138 A C 2.231 179.887 177.584 0.119 0.000 1.176 138 A CA 1.248 53.315 52.037 0.050 0.000 0.632 138 A CB -0.580 18.493 19.000 0.122 0.000 0.819 138 A HN 0.630 nan 8.150 nan 0.000 0.445 139 L N -0.168 121.126 121.223 0.118 0.000 2.083 139 L HA -0.193 4.147 4.340 0.000 0.000 0.209 139 L C 1.794 178.759 176.870 0.159 0.000 1.083 139 L CA 1.482 56.400 54.840 0.130 0.000 0.752 139 L CB -0.756 41.358 42.059 0.091 0.000 0.899 139 L HN 0.330 nan 8.230 nan 0.000 0.433 140 D N -0.755 119.707 120.400 0.103 0.000 2.178 140 D HA -0.169 4.471 4.640 0.000 0.000 0.202 140 D C 2.199 178.541 176.300 0.068 0.000 0.974 140 D CA 1.015 55.063 54.000 0.080 0.000 0.841 140 D CB -0.377 40.451 40.800 0.047 0.000 0.953 140 D HN 0.363 nan 8.370 nan 0.000 0.478 141 C N 0.205 119.545 119.300 0.067 0.000 2.432 141 C HA -0.177 4.283 4.460 0.000 0.000 0.277 141 C C 2.553 177.587 174.990 0.074 0.000 1.249 141 C CA 0.358 59.405 59.018 0.049 0.000 1.725 141 C CB -1.457 26.301 27.740 0.031 0.000 2.028 141 C HN 0.287 nan 8.230 nan 0.000 0.477 142 F N 2.464 122.407 119.950 -0.012 0.000 2.075 142 F HA -0.086 4.441 4.527 0.000 0.000 0.297 142 F C 2.649 178.424 175.800 -0.042 0.000 1.113 142 F CA 2.389 60.369 58.000 -0.033 0.000 1.218 142 F CB -0.497 38.489 39.000 -0.024 0.000 0.984 142 F HN 0.335 nan 8.300 nan 0.000 0.472 143 S N 0.006 115.778 115.700 0.121 0.000 2.555 143 S HA 0.102 4.572 4.470 0.000 0.000 0.230 143 S C 1.809 176.384 174.600 -0.043 0.000 0.978 143 S CA 0.408 58.633 58.200 0.041 0.000 0.934 143 S CB -0.617 62.686 63.200 0.172 0.000 0.766 143 S HN 0.413 nan 8.310 nan 0.000 0.533 144 A N 0.804 123.592 122.820 -0.054 0.000 2.132 144 A HA 0.482 4.802 4.320 0.000 0.000 0.213 144 A C 0.949 178.464 177.584 -0.114 0.000 1.154 144 A CA -0.177 51.823 52.037 -0.062 0.000 0.753 144 A CB -0.284 18.698 19.000 -0.031 0.000 0.826 144 A HN 0.512 nan 8.150 nan 0.000 0.469 145 L N 0.040 121.143 121.223 -0.200 0.000 2.476 145 L HA 0.209 4.550 4.340 0.000 0.000 0.255 145 L C 0.670 177.389 176.870 -0.252 0.000 1.218 145 L CA -0.278 54.421 54.840 -0.235 0.000 0.819 145 L CB 0.280 42.155 42.059 -0.307 0.000 1.119 145 L HN 0.233 nan 8.230 nan 0.000 0.485 146 E N 0.000 120.079 120.200 -0.201 0.000 2.725 146 E HA 0.000 4.350 4.350 0.000 0.000 0.291 146 E CA 0.000 56.308 56.400 -0.153 0.000 0.976 146 E CB 0.000 29.646 29.700 -0.089 0.000 0.812 146 E HN 0.000 nan 8.360 nan 0.000 0.440