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 3pvi_1_B DATA FIRST_RESID 2 DATA SEQUENCE SHPDLNKLLE LWPHIQEYQD LALKHGINDI FQGNGGKLLQ VLLITGLTVL DATA SEQUENCE PGREGNDAVD NAGQEYELKS INIDLTKGFS THHHMNPVII AKYRQVPWIF DATA SEQUENCE AIYRGIAIEA IYRLEPKDLE FYYDKWERKW YSDGHKDINN PKIPVKYVME DATA SEQUENCE HGTKIY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.610 174.600 0.017 0.000 1.055 2 S CA 0.000 58.209 58.200 0.014 0.000 1.107 2 S CB 0.000 63.207 63.200 0.011 0.000 0.593 3 H N 3.529 122.591 119.070 -0.014 0.000 2.683 3 H HA 0.234 4.764 4.556 -0.043 0.000 0.339 3 H C -1.635 173.689 175.328 -0.007 0.000 1.081 3 H CA -1.265 54.777 56.048 -0.009 0.000 1.432 3 H CB 1.210 30.967 29.762 -0.009 0.000 1.462 3 H HN 0.281 nan 8.280 nan 0.000 0.557 4 P HA -0.134 nan 4.420 nan 0.000 0.221 4 P C 0.611 178.016 177.300 0.174 0.000 1.145 4 P CA 0.841 63.968 63.100 0.045 0.000 0.795 4 P CB 0.427 32.099 31.700 -0.046 0.000 0.775 5 D N -0.725 119.911 120.400 0.394 0.000 2.378 5 D HA -0.071 4.543 4.640 -0.044 0.000 0.222 5 D C 1.779 178.135 176.300 0.092 0.000 0.980 5 D CA 0.204 54.310 54.000 0.176 0.000 0.907 5 D CB -0.529 40.299 40.800 0.046 0.000 0.899 5 D HN 0.066 nan 8.370 nan 0.000 0.527 6 L N 0.989 122.271 121.223 0.097 0.000 2.079 6 L HA -0.171 4.143 4.340 -0.044 0.000 0.210 6 L C 1.471 178.366 176.870 0.042 0.000 1.081 6 L CA 1.637 56.506 54.840 0.048 0.000 0.752 6 L CB -0.755 41.325 42.059 0.035 0.000 0.896 6 L HN -0.105 nan 8.230 nan 0.000 0.433 7 N N -0.249 118.480 118.700 0.048 0.000 2.272 7 N HA -0.170 4.544 4.740 -0.044 0.000 0.185 7 N C 1.659 177.202 175.510 0.056 0.000 1.014 7 N CA 1.182 54.259 53.050 0.044 0.000 0.870 7 N CB -0.073 38.438 38.487 0.040 0.000 0.975 7 N HN 0.483 nan 8.380 nan 0.000 0.433 8 K N 0.161 120.598 120.400 0.062 0.000 2.062 8 K HA -0.008 4.286 4.320 -0.044 0.000 0.205 8 K C 1.964 178.621 176.600 0.095 0.000 1.051 8 K CA 0.473 56.802 56.287 0.070 0.000 0.941 8 K CB -0.253 32.282 32.500 0.058 0.000 0.719 8 K HN 0.160 nan 8.250 nan 0.000 0.440 9 L N 1.719 123.000 121.223 0.097 0.000 2.079 9 L HA -0.164 4.150 4.340 -0.044 0.000 0.210 9 L C 2.217 179.205 176.870 0.197 0.000 1.081 9 L CA 0.847 55.777 54.840 0.151 0.000 0.752 9 L CB -0.151 41.973 42.059 0.107 0.000 0.896 9 L HN 0.212 nan 8.230 nan 0.000 0.433 10 L N 0.114 121.412 121.223 0.125 0.000 2.131 10 L HA -0.213 4.101 4.340 -0.044 0.000 0.210 10 L C 2.330 179.292 176.870 0.152 0.000 1.092 10 L CA 1.953 56.867 54.840 0.123 0.000 0.759 10 L CB -0.799 41.297 42.059 0.060 0.000 0.903 10 L HN 0.475 nan 8.230 nan 0.000 0.435 11 E N -0.498 119.784 120.200 0.136 0.000 2.107 11 E HA -0.185 4.139 4.350 -0.044 0.000 0.191 11 E C 2.282 178.999 176.600 0.195 0.000 0.982 11 E CA 0.796 57.278 56.400 0.136 0.000 0.809 11 E CB -0.060 29.709 29.700 0.115 0.000 0.756 11 E HN 0.465 nan 8.360 nan 0.000 0.459 12 L N 0.263 121.620 121.223 0.223 0.000 2.179 12 L HA -0.054 4.260 4.340 -0.044 0.000 0.208 12 L C 2.395 179.419 176.870 0.255 0.000 1.096 12 L CA 0.477 55.479 54.840 0.270 0.000 0.779 12 L CB -0.370 41.807 42.059 0.197 0.000 0.922 12 L HN 0.343 nan 8.230 nan 0.000 0.443 13 W N 2.370 123.724 121.300 0.089 0.000 2.304 13 W HA -0.209 4.425 4.660 -0.043 0.000 0.315 13 W C -0.531 176.005 176.519 0.028 0.000 1.233 13 W CA 2.116 59.501 57.345 0.068 0.000 1.261 13 W CB -1.369 28.120 29.460 0.049 0.000 1.150 13 W HN 0.127 nan 8.180 nan 0.000 0.494 14 P HA -0.183 nan 4.420 nan 0.000 0.216 14 P C 0.770 177.908 177.300 -0.270 0.000 1.150 14 P CA 2.266 65.268 63.100 -0.164 0.000 0.843 14 P CB -0.345 31.221 31.700 -0.224 0.000 0.787 15 H N -1.688 117.334 119.070 -0.080 0.000 2.395 15 H HA -0.024 4.505 4.556 -0.044 0.000 0.299 15 H C 1.834 177.074 175.328 -0.147 0.000 1.070 15 H CA 0.675 56.672 56.048 -0.085 0.000 1.356 15 H CB -0.468 29.258 29.762 -0.060 0.000 1.401 15 H HN 0.035 nan 8.280 nan 0.000 0.524 16 I N 0.755 121.225 120.570 -0.168 0.000 2.252 16 I HA -0.206 3.938 4.170 -0.044 0.000 0.245 16 I C 2.353 178.248 176.117 -0.370 0.000 1.102 16 I CA 1.170 62.280 61.300 -0.316 0.000 1.385 16 I CB -0.972 36.660 38.000 -0.612 0.000 1.064 16 I HN 0.296 nan 8.210 nan 0.000 0.414 17 Q N 1.544 121.054 119.800 -0.483 0.000 2.124 17 Q HA -0.208 4.106 4.340 -0.044 0.000 0.202 17 Q C 2.058 177.977 176.000 -0.134 0.000 0.977 17 Q CA 1.727 57.356 55.803 -0.290 0.000 0.850 17 Q CB -0.186 28.441 28.738 -0.185 0.000 0.901 17 Q HN 0.488 nan 8.270 nan 0.000 0.429 18 E N -1.309 118.841 120.200 -0.085 0.000 2.110 18 E HA -0.211 4.113 4.350 -0.044 0.000 0.193 18 E C 1.573 178.184 176.600 0.018 0.000 0.988 18 E CA 1.078 57.467 56.400 -0.018 0.000 0.804 18 E CB -0.219 29.493 29.700 0.019 0.000 0.745 18 E HN 0.431 nan 8.360 nan 0.000 0.458 19 Y N 1.517 121.743 120.300 -0.124 0.000 2.200 19 Y HA -0.250 4.274 4.550 -0.044 0.000 0.290 19 Y C 2.415 178.225 175.900 -0.150 0.000 1.137 19 Y CA 1.936 59.959 58.100 -0.128 0.000 1.163 19 Y CB -0.264 38.109 38.460 -0.145 0.000 0.988 19 Y HN -0.011 nan 8.280 nan 0.000 0.518 20 Q N 0.385 120.055 119.800 -0.216 0.000 2.124 20 Q HA -0.169 4.144 4.340 -0.044 0.000 0.202 20 Q C 1.587 177.469 176.000 -0.197 0.000 0.977 20 Q CA 2.184 57.825 55.803 -0.271 0.000 0.850 20 Q CB -0.330 28.273 28.738 -0.226 0.000 0.901 20 Q HN 0.392 nan 8.270 nan 0.000 0.429 21 D N -0.101 120.221 120.400 -0.130 0.000 2.117 21 D HA -0.149 4.465 4.640 -0.044 0.000 0.197 21 D C 1.741 177.990 176.300 -0.084 0.000 0.987 21 D CA 0.989 54.939 54.000 -0.083 0.000 0.829 21 D CB -0.249 40.522 40.800 -0.047 0.000 0.961 21 D HN 0.293 nan 8.370 nan 0.000 0.460 22 L N 0.829 121.986 121.223 -0.110 0.000 2.046 22 L HA -0.049 4.265 4.340 -0.044 0.000 0.208 22 L C 2.092 178.905 176.870 -0.096 0.000 1.077 22 L CA 1.625 56.416 54.840 -0.081 0.000 0.747 22 L CB -0.710 41.288 42.059 -0.102 0.000 0.896 22 L HN -0.027 nan 8.230 nan 0.000 0.432 23 A N -0.923 121.741 122.820 -0.261 0.000 1.930 23 A HA -0.177 4.117 4.320 -0.044 0.000 0.217 23 A C 2.205 179.731 177.584 -0.097 0.000 1.175 23 A CA 1.728 53.626 52.037 -0.231 0.000 0.627 23 A CB -0.910 17.876 19.000 -0.356 0.000 0.815 23 A HN 0.427 nan 8.150 nan 0.000 0.443 24 L N 0.179 121.343 121.223 -0.099 0.000 2.083 24 L HA -0.146 4.167 4.340 -0.044 0.000 0.209 24 L C 2.337 179.178 176.870 -0.047 0.000 1.083 24 L CA 2.428 57.228 54.840 -0.066 0.000 0.752 24 L CB -0.503 41.517 42.059 -0.065 0.000 0.899 24 L HN 0.504 nan 8.230 nan 0.000 0.433 25 K N -1.575 118.803 120.400 -0.037 0.000 2.209 25 K HA -0.193 4.101 4.320 -0.044 0.000 0.204 25 K C 0.941 177.437 176.600 -0.174 0.000 1.048 25 K CA 1.457 57.694 56.287 -0.084 0.000 0.940 25 K CB -0.092 32.368 32.500 -0.067 0.000 0.729 25 K HN 0.467 nan 8.250 nan 0.000 0.451 26 H N -1.472 117.550 119.070 -0.080 0.000 2.505 26 H HA 0.215 4.744 4.556 -0.045 0.000 0.289 26 H C 0.603 175.891 175.328 -0.067 0.000 1.052 26 H CA 0.607 56.613 56.048 -0.071 0.000 1.156 26 H CB 1.074 30.787 29.762 -0.081 0.000 1.507 26 H HN 0.494 nan 8.280 nan 0.000 0.548 27 G N 0.917 109.716 108.800 -0.001 0.000 2.157 27 G HA2 -0.267 3.667 3.960 -0.044 0.000 0.248 27 G HA3 -0.267 3.667 3.960 -0.044 0.000 0.248 27 G C -0.181 174.705 174.900 -0.023 0.000 0.979 27 G CA -0.237 44.854 45.100 -0.015 0.000 0.650 27 G HN 0.289 nan 8.290 nan 0.000 0.529 28 I N 0.981 121.530 120.570 -0.035 0.000 2.328 28 I HA 0.294 4.438 4.170 -0.044 0.000 0.287 28 I C 0.408 176.481 176.117 -0.074 0.000 1.012 28 I CA -0.612 60.653 61.300 -0.059 0.000 1.195 28 I CB 0.871 38.819 38.000 -0.086 0.000 1.350 28 I HN -0.297 nan 8.210 nan 0.000 0.464 29 N N 3.160 121.827 118.700 -0.056 0.000 2.409 29 N HA -0.057 4.657 4.740 -0.044 0.000 0.179 29 N C -0.101 175.374 175.510 -0.059 0.000 1.032 29 N CA 0.937 53.957 53.050 -0.050 0.000 0.898 29 N CB 0.052 38.522 38.487 -0.028 0.000 0.971 29 N HN 0.534 nan 8.380 nan 0.000 0.441 30 D N -0.435 119.922 120.400 -0.072 0.000 2.470 30 D HA 0.105 4.719 4.640 -0.044 0.000 0.233 30 D C 0.969 177.194 176.300 -0.126 0.000 1.372 30 D CA -0.379 53.576 54.000 -0.075 0.000 0.994 30 D CB 0.856 41.653 40.800 -0.004 0.000 1.377 30 D HN 0.034 nan 8.370 nan 0.000 0.586 31 I N -0.504 119.900 120.570 -0.276 0.000 2.756 31 I HA 0.018 4.161 4.170 -0.044 0.000 0.262 31 I C 0.644 176.627 176.117 -0.224 0.000 1.225 31 I CA 0.621 61.720 61.300 -0.335 0.000 1.472 31 I CB -0.309 37.390 38.000 -0.503 0.000 1.094 31 I HN 0.050 nan 8.210 nan 0.000 0.454 32 F N 1.683 121.645 119.950 0.020 0.000 2.732 32 F HA 0.385 4.886 4.527 -0.043 0.000 0.303 32 F C 0.795 176.604 175.800 0.015 0.000 1.110 32 F CA -0.334 57.681 58.000 0.026 0.000 1.355 32 F CB -0.491 38.539 39.000 0.050 0.000 1.081 32 F HN 0.198 nan 8.300 nan 0.000 0.565 33 Q N -1.154 118.732 119.800 0.143 0.000 2.423 33 Q HA 0.508 4.821 4.340 -0.044 0.000 0.278 33 Q C 0.618 176.645 176.000 0.044 0.000 1.097 33 Q CA -0.457 55.397 55.803 0.085 0.000 0.809 33 Q CB 2.317 31.094 28.738 0.065 0.000 1.391 33 Q HN 0.196 nan 8.270 nan 0.000 0.428 34 G N 2.443 111.262 108.800 0.033 0.000 2.305 34 G HA2 -0.336 3.598 3.960 -0.044 0.000 0.287 34 G HA3 -0.336 3.598 3.960 -0.044 0.000 0.287 34 G C 0.182 175.087 174.900 0.009 0.000 1.036 34 G CA 0.633 45.742 45.100 0.015 0.000 0.887 34 G HN 0.802 nan 8.290 nan 0.000 0.505 35 N N -2.171 116.538 118.700 0.015 0.000 2.693 35 N HA -0.239 4.475 4.740 -0.044 0.000 0.249 35 N C 1.941 177.446 175.510 -0.009 0.000 1.119 35 N CA 2.078 55.125 53.050 -0.005 0.000 0.717 35 N CB -1.270 37.208 38.487 -0.015 0.000 1.071 35 N HN 1.334 nan 8.380 nan 0.000 0.555 36 G N 0.380 109.177 108.800 -0.005 0.000 2.574 36 G HA2 -0.294 3.640 3.960 -0.044 0.000 0.220 36 G HA3 -0.294 3.640 3.960 -0.044 0.000 0.220 36 G C 1.573 176.444 174.900 -0.047 0.000 1.173 36 G CA 1.636 46.713 45.100 -0.037 0.000 0.772 36 G HN 0.533 nan 8.290 nan 0.000 0.585 37 G N 0.019 108.813 108.800 -0.011 0.000 2.448 37 G HA2 -0.125 3.809 3.960 -0.044 0.000 0.219 37 G HA3 -0.125 3.809 3.960 -0.044 0.000 0.219 37 G C 1.839 176.805 174.900 0.109 0.000 1.127 37 G CA 1.217 46.374 45.100 0.094 0.000 0.766 37 G HN 0.511 nan 8.290 nan 0.000 0.552 38 K N -0.741 119.668 120.400 0.014 0.000 2.166 38 K HA 0.176 4.470 4.320 -0.044 0.000 0.201 38 K C 2.279 178.920 176.600 0.069 0.000 1.052 38 K CA 0.273 56.560 56.287 -0.000 0.000 0.969 38 K CB -0.154 32.185 32.500 -0.270 0.000 0.761 38 K HN 0.250 nan 8.250 nan 0.000 0.459 39 L N 1.619 122.855 121.223 0.022 0.000 2.079 39 L HA -0.153 4.161 4.340 -0.044 0.000 0.210 39 L C 2.007 178.869 176.870 -0.013 0.000 1.081 39 L CA 1.368 56.216 54.840 0.012 0.000 0.752 39 L CB -0.444 41.607 42.059 -0.013 0.000 0.896 39 L HN 0.088 nan 8.230 nan 0.000 0.433 40 L N -0.420 120.780 121.223 -0.038 0.000 2.083 40 L HA -0.237 4.077 4.340 -0.044 0.000 0.209 40 L C 2.567 179.397 176.870 -0.067 0.000 1.083 40 L CA 2.185 56.969 54.840 -0.093 0.000 0.752 40 L CB -0.811 41.140 42.059 -0.180 0.000 0.899 40 L HN 0.594 nan 8.230 nan 0.000 0.433 41 Q N -1.046 118.766 119.800 0.019 0.000 2.084 41 Q HA -0.184 4.130 4.340 -0.044 0.000 0.202 41 Q C 2.085 178.056 176.000 -0.047 0.000 0.978 41 Q CA 2.417 58.231 55.803 0.018 0.000 0.844 41 Q CB -0.099 28.704 28.738 0.108 0.000 0.898 41 Q HN 0.469 nan 8.270 nan 0.000 0.426 42 V N 1.068 120.973 119.914 -0.015 0.000 2.343 42 V HA -0.276 3.818 4.120 -0.044 0.000 0.247 42 V C 2.335 178.378 176.094 -0.084 0.000 1.051 42 V CA 1.509 63.776 62.300 -0.056 0.000 1.036 42 V CB -0.500 31.325 31.823 0.003 0.000 0.654 42 V HN 0.408 nan 8.190 nan 0.000 0.451 43 L N -0.782 120.397 121.223 -0.074 0.000 2.046 43 L HA -0.171 4.142 4.340 -0.044 0.000 0.208 43 L C 2.384 179.198 176.870 -0.092 0.000 1.077 43 L CA 1.480 56.274 54.840 -0.078 0.000 0.747 43 L CB -0.492 41.528 42.059 -0.064 0.000 0.896 43 L HN 0.312 nan 8.230 nan 0.000 0.432 44 L N -0.623 120.525 121.223 -0.125 0.000 2.093 44 L HA -0.191 4.123 4.340 -0.044 0.000 0.208 44 L C 2.449 179.258 176.870 -0.101 0.000 1.085 44 L CA 1.165 55.928 54.840 -0.128 0.000 0.755 44 L CB -0.324 41.639 42.059 -0.161 0.000 0.904 44 L HN 0.243 nan 8.230 nan 0.000 0.435 45 I N -0.082 120.409 120.570 -0.131 0.000 2.233 45 I HA -0.239 3.905 4.170 -0.044 0.000 0.243 45 I C 2.708 178.763 176.117 -0.103 0.000 1.093 45 I CA 1.912 63.118 61.300 -0.156 0.000 1.380 45 I CB -0.395 37.410 38.000 -0.326 0.000 1.067 45 I HN 0.380 nan 8.210 nan 0.000 0.413 46 T N -2.173 112.319 114.554 -0.102 0.000 3.014 46 T HA 0.142 4.466 4.350 -0.044 0.000 0.263 46 T C 1.653 176.313 174.700 -0.065 0.000 1.078 46 T CA 0.759 62.810 62.100 -0.082 0.000 1.135 46 T CB 0.252 69.053 68.868 -0.112 0.000 0.895 46 T HN 0.547 nan 8.240 nan 0.000 0.480 47 G N 1.080 109.848 108.800 -0.054 0.000 2.175 47 G HA2 -0.192 3.742 3.960 -0.044 0.000 0.244 47 G HA3 -0.192 3.742 3.960 -0.044 0.000 0.244 47 G C -0.025 174.858 174.900 -0.029 0.000 0.982 47 G CA 0.100 45.183 45.100 -0.029 0.000 0.641 47 G HN 0.634 nan 8.290 nan 0.000 0.527 48 L N 1.411 122.599 121.223 -0.059 0.000 2.464 48 L HA 0.595 4.909 4.340 -0.044 0.000 0.264 48 L C 1.227 178.090 176.870 -0.012 0.000 1.199 48 L CA 0.520 55.326 54.840 -0.057 0.000 0.818 48 L CB 0.991 42.977 42.059 -0.122 0.000 1.102 48 L HN 0.424 nan 8.230 nan 0.000 0.473 49 T N -1.366 113.193 114.554 0.008 0.000 2.907 49 T HA 0.599 4.922 4.350 -0.044 0.000 0.292 49 T C -0.490 174.222 174.700 0.020 0.000 1.043 49 T CA -0.906 61.209 62.100 0.025 0.000 1.003 49 T CB 1.745 70.629 68.868 0.026 0.000 1.084 49 T HN 0.363 nan 8.240 nan 0.000 0.483 50 V N 1.635 121.559 119.914 0.017 0.000 2.406 50 V HA 0.339 4.433 4.120 -0.044 0.000 0.272 50 V C 0.248 176.346 176.094 0.007 0.000 1.043 50 V CA -1.047 61.259 62.300 0.009 0.000 0.915 50 V CB -0.070 31.753 31.823 -0.000 0.000 0.988 50 V HN 0.008 nan 8.190 nan 0.000 0.466 51 L N 6.214 127.443 121.223 0.010 0.000 2.477 51 L HA 0.531 4.845 4.340 -0.044 0.000 0.272 51 L C -1.278 175.592 176.870 -0.001 0.000 1.157 51 L CA -1.108 53.736 54.840 0.006 0.000 0.889 51 L CB -0.720 41.345 42.059 0.011 0.000 1.158 51 L HN 0.035 nan 8.230 nan 0.000 0.473 52 P HA 0.015 nan 4.420 nan 0.000 0.271 52 P C 0.803 178.099 177.300 -0.007 0.000 1.216 52 P CA -0.058 63.036 63.100 -0.009 0.000 0.776 52 P CB 0.459 32.152 31.700 -0.012 0.000 0.881 53 G N 2.236 111.031 108.800 -0.008 0.000 2.157 53 G HA2 -0.224 3.710 3.960 -0.044 0.000 0.239 53 G HA3 -0.224 3.710 3.960 -0.044 0.000 0.239 53 G C 0.317 175.214 174.900 -0.006 0.000 0.982 53 G CA 0.150 45.245 45.100 -0.007 0.000 0.650 53 G HN 0.903 nan 8.290 nan 0.000 0.527 54 R N 0.453 120.950 120.500 -0.006 0.000 2.738 54 R HA 0.477 4.791 4.340 -0.044 0.000 0.268 54 R C 0.161 176.458 176.300 -0.006 0.000 1.062 54 R CA 0.205 56.302 56.100 -0.005 0.000 1.158 54 R CB 0.283 30.580 30.300 -0.005 0.000 1.046 54 R HN 0.503 nan 8.270 nan 0.000 0.493 55 E N 1.250 121.447 120.200 -0.005 0.000 2.055 55 E HA 0.410 4.734 4.350 -0.044 0.000 0.274 55 E C 0.308 176.904 176.600 -0.007 0.000 0.949 55 E CA -0.483 55.915 56.400 -0.004 0.000 0.775 55 E CB 1.315 31.016 29.700 0.002 0.000 1.097 55 E HN 0.946 nan 8.360 nan 0.000 0.404 56 G N 4.898 113.692 108.800 -0.010 0.000 2.514 56 G HA2 -0.363 3.570 3.960 -0.044 0.000 0.265 56 G HA3 -0.363 3.570 3.960 -0.044 0.000 0.265 56 G C 0.231 175.115 174.900 -0.026 0.000 1.150 56 G CA -0.599 44.490 45.100 -0.017 0.000 0.959 56 G HN 0.292 nan 8.290 nan 0.000 0.556 57 N N 2.270 120.944 118.700 -0.042 0.000 2.235 57 N HA 0.227 4.941 4.740 -0.044 0.000 0.209 57 N C -0.558 174.919 175.510 -0.056 0.000 1.122 57 N CA -0.286 52.735 53.050 -0.049 0.000 0.845 57 N CB 0.307 38.759 38.487 -0.058 0.000 1.004 57 N HN 0.033 nan 8.380 nan 0.000 0.499 58 D N 1.737 122.108 120.400 -0.049 0.000 2.472 58 D HA -0.044 4.569 4.640 -0.044 0.000 0.237 58 D C 0.086 176.387 176.300 0.003 0.000 1.141 58 D CA 0.304 54.285 54.000 -0.032 0.000 0.875 58 D CB 0.845 41.632 40.800 -0.021 0.000 1.192 58 D HN -0.212 nan 8.370 nan 0.000 0.450 59 A N 0.827 123.674 122.820 0.044 0.000 2.479 59 A HA 0.345 4.638 4.320 -0.044 0.000 0.296 59 A C -1.283 176.393 177.584 0.153 0.000 1.121 59 A CA -0.497 51.578 52.037 0.062 0.000 0.743 59 A CB 1.393 20.401 19.000 0.014 0.000 1.323 59 A HN -0.111 nan 8.150 nan 0.000 0.415 60 V N -0.763 119.226 119.914 0.124 0.000 2.914 60 V HA 0.806 4.900 4.120 -0.044 0.000 0.314 60 V C -0.745 175.439 176.094 0.151 0.000 1.084 60 V CA -0.645 61.760 62.300 0.174 0.000 0.963 60 V CB 1.682 33.563 31.823 0.096 0.000 1.025 60 V HN 1.052 nan 8.190 nan 0.000 0.432 61 D N 1.867 122.400 120.400 0.221 0.000 2.529 61 D HA 0.258 4.872 4.640 -0.044 0.000 0.273 61 D C 0.894 177.252 176.300 0.095 0.000 1.197 61 D CA -0.267 53.820 54.000 0.146 0.000 1.070 61 D CB 0.368 41.295 40.800 0.212 0.000 1.134 61 D HN 0.595 nan 8.370 nan 0.000 0.590 62 N N -0.605 118.136 118.700 0.069 0.000 2.512 62 N HA -0.082 4.632 4.740 -0.044 0.000 0.183 62 N C 1.091 176.631 175.510 0.049 0.000 1.073 62 N CA 0.977 54.056 53.050 0.048 0.000 0.911 62 N CB -0.502 38.006 38.487 0.036 0.000 0.964 62 N HN 0.455 nan 8.380 nan 0.000 0.447 63 A N -0.654 122.205 122.820 0.066 0.000 2.238 63 A HA 0.539 4.833 4.320 -0.044 0.000 0.210 63 A C 1.611 179.223 177.584 0.047 0.000 1.179 63 A CA 0.418 52.487 52.037 0.054 0.000 0.827 63 A CB -0.479 18.558 19.000 0.062 0.000 0.856 63 A HN 0.556 nan 8.150 nan 0.000 0.488 64 G N -1.015 107.820 108.800 0.058 0.000 2.157 64 G HA2 -0.246 3.688 3.960 -0.044 0.000 0.248 64 G HA3 -0.246 3.688 3.960 -0.044 0.000 0.248 64 G C 0.167 175.087 174.900 0.034 0.000 0.979 64 G CA 0.397 45.523 45.100 0.044 0.000 0.650 64 G HN 0.769 nan 8.290 nan 0.000 0.529 65 Q N 1.243 121.070 119.800 0.044 0.000 2.296 65 Q HA 0.547 4.860 4.340 -0.044 0.000 0.262 65 Q C 0.361 176.311 176.000 -0.084 0.000 0.981 65 Q CA 0.047 55.817 55.803 -0.055 0.000 0.905 65 Q CB 0.432 29.102 28.738 -0.113 0.000 1.186 65 Q HN 0.499 nan 8.270 nan 0.000 0.399 66 E N 2.818 122.928 120.200 -0.150 0.000 2.319 66 E HA 0.267 4.591 4.350 -0.044 0.000 0.268 66 E C -1.019 175.415 176.600 -0.276 0.000 1.050 66 E CA -0.346 56.006 56.400 -0.079 0.000 0.878 66 E CB 0.766 30.445 29.700 -0.034 0.000 1.066 66 E HN 0.574 nan 8.360 nan 0.000 0.406 67 Y N 0.095 120.387 120.300 -0.014 0.000 2.553 67 Y HA 0.231 4.814 4.550 0.056 0.000 0.347 67 Y C -0.231 175.579 175.900 -0.150 0.000 1.019 67 Y CA -1.049 57.026 58.100 -0.041 0.000 1.032 67 Y CB 1.728 40.172 38.460 -0.026 0.000 1.284 67 Y HN 0.419 nan 8.280 nan 0.000 0.466 68 E N 1.459 121.563 120.200 -0.160 0.000 2.166 68 E HA 0.623 4.946 4.350 -0.044 0.000 0.275 68 E C -2.085 174.231 176.600 -0.474 0.000 0.941 68 E CA -0.434 55.668 56.400 -0.497 0.000 0.784 68 E CB 0.888 29.863 29.700 -1.209 0.000 1.115 68 E HN 0.493 nan 8.360 nan 0.000 0.399 69 L N 4.698 125.706 121.223 -0.359 0.000 2.322 69 L HA 0.515 4.829 4.340 -0.044 0.000 0.281 69 L C -0.437 176.267 176.870 -0.278 0.000 1.014 69 L CA -0.591 54.086 54.840 -0.272 0.000 0.815 69 L CB 1.432 43.413 42.059 -0.130 0.000 1.247 69 L HN 0.461 nan 8.230 nan 0.000 0.421 70 K N 1.464 121.697 120.400 -0.278 0.000 2.340 70 K HA 0.823 5.117 4.320 -0.044 0.000 0.244 70 K C -0.871 175.847 176.600 0.196 0.000 0.973 70 K CA -0.757 55.472 56.287 -0.096 0.000 0.828 70 K CB 2.239 34.590 32.500 -0.248 0.000 1.226 70 K HN 0.429 nan 8.250 nan 0.000 0.437 71 S N 0.632 116.568 115.700 0.393 0.000 2.556 71 S HA 0.766 5.210 4.470 -0.044 0.000 0.271 71 S C -1.519 173.328 174.600 0.412 0.000 1.135 71 S CA -0.780 57.703 58.200 0.471 0.000 0.858 71 S CB 1.058 64.423 63.200 0.275 0.000 1.114 71 S HN 0.577 nan 8.310 nan 0.000 0.468 72 I N 2.839 123.601 120.570 0.319 0.000 2.841 72 I HA 0.432 4.576 4.170 -0.044 0.000 0.298 72 I C -1.739 174.443 176.117 0.108 0.000 1.304 72 I CA -0.658 60.658 61.300 0.027 0.000 1.019 72 I CB 2.133 39.831 38.000 -0.503 0.000 1.282 72 I HN 0.689 nan 8.210 nan 0.000 0.432 73 N N 6.415 125.139 118.700 0.040 0.000 2.527 73 N HA 0.209 4.923 4.740 -0.044 0.000 0.236 73 N C 0.385 175.910 175.510 0.024 0.000 0.999 73 N CA -0.238 52.857 53.050 0.075 0.000 0.935 73 N CB 1.019 39.528 38.487 0.038 0.000 1.132 73 N HN 0.647 nan 8.380 nan 0.000 0.511 74 I N 2.203 122.796 120.570 0.038 0.000 2.423 74 I HA -0.177 3.967 4.170 -0.044 0.000 0.254 74 I C 1.092 177.215 176.117 0.011 0.000 1.151 74 I CA 1.083 62.387 61.300 0.008 0.000 1.421 74 I CB -0.027 37.990 38.000 0.027 0.000 1.079 74 I HN 0.518 nan 8.210 nan 0.000 0.431 75 D N -0.527 119.889 120.400 0.026 0.000 2.371 75 D HA -0.032 4.582 4.640 -0.044 0.000 0.221 75 D C 1.655 177.960 176.300 0.009 0.000 0.986 75 D CA 0.913 54.925 54.000 0.019 0.000 0.899 75 D CB 0.267 41.083 40.800 0.027 0.000 0.902 75 D HN 0.444 nan 8.370 nan 0.000 0.530 76 L N -4.306 116.918 121.223 0.002 0.000 3.467 76 L HA 0.367 4.681 4.340 -0.044 0.000 0.315 76 L C -0.046 176.816 176.870 -0.014 0.000 1.184 76 L CA 0.030 54.867 54.840 -0.004 0.000 1.124 76 L CB 0.583 42.641 42.059 -0.002 0.000 1.585 76 L HN -0.364 nan 8.230 nan 0.000 0.617 77 T N -0.024 114.514 114.554 -0.028 0.000 2.886 77 T HA 0.403 4.727 4.350 -0.044 0.000 0.292 77 T C 0.105 174.760 174.700 -0.074 0.000 1.012 77 T CA -0.501 61.571 62.100 -0.046 0.000 0.982 77 T CB 2.771 71.604 68.868 -0.058 0.000 1.018 77 T HN 0.092 nan 8.240 nan 0.000 0.451 78 K N 0.775 121.137 120.400 -0.064 0.000 2.373 78 K HA 0.324 4.618 4.320 -0.044 0.000 0.200 78 K C 0.594 177.148 176.600 -0.078 0.000 1.054 78 K CA -0.147 56.100 56.287 -0.067 0.000 1.065 78 K CB 0.601 33.088 32.500 -0.021 0.000 0.886 78 K HN 0.792 nan 8.250 nan 0.000 0.546 79 G N 0.396 109.150 108.800 -0.077 0.000 2.591 79 G HA2 0.467 4.401 3.960 -0.044 0.000 0.306 79 G HA3 0.467 4.401 3.960 -0.044 0.000 0.306 79 G C -1.255 173.642 174.900 -0.005 0.000 1.334 79 G CA -0.628 44.466 45.100 -0.010 0.000 0.981 79 G HN -0.027 nan 8.290 nan 0.000 0.491 80 F N 1.479 121.511 119.950 0.136 0.000 2.456 80 F HA 0.350 4.856 4.527 -0.035 0.000 0.358 80 F C 1.355 177.253 175.800 0.164 0.000 1.095 80 F CA 0.154 58.274 58.000 0.199 0.000 1.216 80 F CB 1.465 40.689 39.000 0.373 0.000 1.125 80 F HN 0.242 nan 8.300 nan 0.000 0.549 81 S N 1.180 117.063 115.700 0.305 0.000 2.584 81 S HA 0.251 4.695 4.470 -0.044 0.000 0.270 81 S C 0.919 175.657 174.600 0.230 0.000 1.346 81 S CA 0.109 58.423 58.200 0.190 0.000 1.018 81 S CB 1.101 64.370 63.200 0.115 0.000 0.899 81 S HN 0.856 nan 8.310 nan 0.000 0.542 82 T N -0.942 113.718 114.554 0.176 0.000 3.426 82 T HA 0.278 4.601 4.350 -0.044 0.000 0.195 82 T C -0.260 174.610 174.700 0.284 0.000 0.963 82 T CA -0.177 62.079 62.100 0.260 0.000 1.154 82 T CB -0.057 68.941 68.868 0.217 0.000 1.377 82 T HN 0.615 nan 8.240 nan 0.000 0.342 83 H N -0.188 118.954 119.070 0.121 0.000 2.947 83 H HA 0.380 4.909 4.556 -0.045 0.000 0.354 83 H C -0.001 175.373 175.328 0.077 0.000 1.085 83 H CA -0.334 55.786 56.048 0.121 0.000 1.253 83 H CB 1.935 31.765 29.762 0.113 0.000 1.757 83 H HN 0.596 nan 8.280 nan 0.000 0.523 84 H N 2.516 121.551 119.070 -0.058 0.000 2.456 84 H HA 0.004 4.533 4.556 -0.044 0.000 0.296 84 H C 0.101 175.447 175.328 0.030 0.000 1.079 84 H CA 1.127 57.182 56.048 0.012 0.000 1.322 84 H CB 0.491 30.265 29.762 0.019 0.000 1.388 84 H HN 0.419 nan 8.280 nan 0.000 0.538 85 H N -0.001 119.415 119.070 0.578 0.000 2.386 85 H HA 0.082 4.612 4.556 -0.045 0.000 0.232 85 H C -0.638 174.739 175.328 0.081 0.000 1.416 85 H CA -0.580 55.657 56.048 0.314 0.000 1.285 85 H CB 0.125 30.025 29.762 0.230 0.000 1.625 85 H HN 0.249 nan 8.280 nan 0.000 0.521 86 M N 3.581 123.220 119.600 0.066 0.000 2.284 86 M HA -0.008 4.446 4.480 -0.044 0.000 0.351 86 M C -0.111 176.109 176.300 -0.132 0.000 1.443 86 M CA 0.298 55.519 55.300 -0.131 0.000 1.031 86 M CB -0.267 32.220 32.600 -0.189 0.000 1.893 86 M HN 0.595 nan 8.290 nan 0.000 0.456 87 N N 4.120 122.615 118.700 -0.342 0.000 3.020 87 N HA 0.572 5.286 4.740 -0.044 0.000 0.248 87 N C -2.918 172.174 175.510 -0.697 0.000 1.480 87 N CA -1.682 50.952 53.050 -0.694 0.000 0.874 87 N CB 0.327 38.449 38.487 -0.608 0.000 1.433 87 N HN 0.162 nan 8.380 nan 0.000 0.530 88 P HA -0.188 nan 4.420 nan 0.000 0.217 88 P C 1.069 178.137 177.300 -0.387 0.000 1.151 88 P CA 0.936 63.692 63.100 -0.573 0.000 0.849 88 P CB 0.437 31.750 31.700 -0.645 0.000 0.787 89 V N -0.214 119.461 119.914 -0.398 0.000 2.358 89 V HA -0.150 3.943 4.120 -0.044 0.000 0.246 89 V C 1.978 177.882 176.094 -0.316 0.000 1.047 89 V CA 0.743 62.871 62.300 -0.287 0.000 1.035 89 V CB -0.686 30.993 31.823 -0.240 0.000 0.658 89 V HN -0.143 nan 8.190 nan 0.000 0.452 90 I N -0.268 120.050 120.570 -0.420 0.000 2.252 90 I HA -0.192 3.952 4.170 -0.044 0.000 0.245 90 I C 2.340 178.103 176.117 -0.590 0.000 1.102 90 I CA 1.766 62.722 61.300 -0.572 0.000 1.385 90 I CB -0.949 36.597 38.000 -0.757 0.000 1.064 90 I HN 0.257 nan 8.210 nan 0.000 0.414 91 I N 1.046 121.382 120.570 -0.391 0.000 2.226 91 I HA -0.268 3.876 4.170 -0.044 0.000 0.245 91 I C 2.696 178.662 176.117 -0.253 0.000 1.100 91 I CA 1.348 62.497 61.300 -0.252 0.000 1.374 91 I CB -0.421 37.520 38.000 -0.098 0.000 1.057 91 I HN 0.119 nan 8.210 nan 0.000 0.413 92 A N 0.617 123.311 122.820 -0.210 0.000 1.972 92 A HA -0.199 4.095 4.320 -0.044 0.000 0.219 92 A C 2.322 179.840 177.584 -0.109 0.000 1.169 92 A CA 1.450 53.401 52.037 -0.143 0.000 0.635 92 A CB -0.364 18.566 19.000 -0.118 0.000 0.810 92 A HN 0.322 nan 8.150 nan 0.000 0.446 93 K N -1.289 119.030 120.400 -0.134 0.000 2.025 93 K HA -0.123 4.171 4.320 -0.044 0.000 0.207 93 K C 1.882 178.547 176.600 0.108 0.000 1.049 93 K CA 1.513 57.771 56.287 -0.048 0.000 0.933 93 K CB -0.419 32.022 32.500 -0.099 0.000 0.714 93 K HN 0.522 nan 8.250 nan 0.000 0.438 94 Y N 1.466 121.759 120.300 -0.012 0.000 2.165 94 Y HA -0.163 4.358 4.550 -0.049 0.000 0.286 94 Y C 2.151 178.062 175.900 0.019 0.000 1.155 94 Y CA 0.982 59.155 58.100 0.122 0.000 1.164 94 Y CB -0.635 37.895 38.460 0.118 0.000 0.978 94 Y HN 0.041 nan 8.280 nan 0.000 0.513 95 R N -0.145 120.304 120.500 -0.085 0.000 2.241 95 R HA -0.149 4.165 4.340 -0.044 0.000 0.224 95 R C 1.627 177.979 176.300 0.085 0.000 1.101 95 R CA 0.830 56.904 56.100 -0.044 0.000 0.995 95 R CB -0.064 30.176 30.300 -0.100 0.000 0.870 95 R HN 0.361 nan 8.270 nan 0.000 0.463 96 Q N -0.113 119.742 119.800 0.091 0.000 2.425 96 Q HA 0.056 4.370 4.340 -0.044 0.000 0.204 96 Q C 0.588 176.634 176.000 0.077 0.000 0.933 96 Q CA 0.429 56.275 55.803 0.071 0.000 0.939 96 Q CB 0.806 29.567 28.738 0.037 0.000 1.044 96 Q HN 0.209 nan 8.270 nan 0.000 0.513 97 V N -3.145 116.859 119.914 0.150 0.000 3.007 97 V HA 0.699 4.793 4.120 -0.044 0.000 0.311 97 V C -2.993 173.249 176.094 0.246 0.000 1.120 97 V CA -2.873 59.489 62.300 0.104 0.000 0.980 97 V CB 2.173 34.027 31.823 0.051 0.000 1.033 97 V HN -0.231 nan 8.190 nan 0.000 0.429 98 P HA 0.432 nan 4.420 nan 0.000 0.276 98 P C -1.551 176.066 177.300 0.529 0.000 1.252 98 P CA 0.009 63.293 63.100 0.306 0.000 0.802 98 P CB 0.434 32.261 31.700 0.212 0.000 1.035 99 W N 0.924 122.318 121.300 0.158 0.000 2.666 99 W HA 0.451 5.070 4.660 -0.067 0.000 0.334 99 W C -0.760 175.776 176.519 0.028 0.000 1.051 99 W CA -0.229 57.116 57.345 0.001 0.000 1.224 99 W CB 0.721 30.059 29.460 -0.203 0.000 1.405 99 W HN 0.069 nan 8.180 nan 0.000 0.513 100 I N 3.754 124.341 120.570 0.029 0.000 2.355 100 I HA 0.296 4.440 4.170 -0.044 0.000 0.288 100 I C -1.055 175.001 176.117 -0.100 0.000 0.999 100 I CA -1.289 60.039 61.300 0.047 0.000 1.163 100 I CB 0.259 38.242 38.000 -0.028 0.000 1.316 100 I HN 0.140 nan 8.210 nan 0.000 0.454 101 F N 4.645 124.638 119.950 0.071 0.000 2.426 101 F HA 0.653 5.152 4.527 -0.046 0.000 0.348 101 F C 0.608 176.522 175.800 0.190 0.000 1.124 101 F CA -0.635 57.358 58.000 -0.013 0.000 1.008 101 F CB 1.753 40.593 39.000 -0.267 0.000 1.139 101 F HN 0.490 nan 8.300 nan 0.000 0.452 102 A N 4.955 128.033 122.820 0.429 0.000 2.305 102 A HA 0.848 5.142 4.320 -0.044 0.000 0.322 102 A C -0.686 177.185 177.584 0.478 0.000 1.187 102 A CA -0.587 51.673 52.037 0.372 0.000 0.825 102 A CB 0.532 19.709 19.000 0.296 0.000 1.164 102 A HN 0.750 nan 8.150 nan 0.000 0.498 103 I N 2.211 122.948 120.570 0.279 0.000 2.389 103 I HA 0.381 4.525 4.170 -0.044 0.000 0.288 103 I C -1.243 174.875 176.117 0.001 0.000 0.999 103 I CA -0.285 61.156 61.300 0.235 0.000 1.129 103 I CB 1.241 39.397 38.000 0.259 0.000 1.288 103 I HN 0.638 nan 8.210 nan 0.000 0.444 104 Y N 4.744 125.114 120.300 0.117 0.000 2.509 104 Y HA 0.588 5.111 4.550 -0.045 0.000 0.341 104 Y C 0.137 176.069 175.900 0.054 0.000 1.038 104 Y CA -0.898 57.251 58.100 0.082 0.000 1.089 104 Y CB 1.855 40.355 38.460 0.066 0.000 1.241 104 Y HN 0.319 nan 8.280 nan 0.000 0.468 105 R N 1.733 122.355 120.500 0.203 0.000 2.415 105 R HA 0.461 4.775 4.340 -0.044 0.000 0.292 105 R C 0.165 176.540 176.300 0.125 0.000 1.295 105 R CA 0.166 56.340 56.100 0.123 0.000 1.137 105 R CB 0.946 31.292 30.300 0.078 0.000 1.135 105 R HN 1.010 nan 8.270 nan 0.000 0.560 106 G N 2.490 111.356 108.800 0.109 0.000 2.669 106 G HA2 -0.311 3.623 3.960 -0.044 0.000 0.250 106 G HA3 -0.311 3.623 3.960 -0.044 0.000 0.250 106 G C 0.408 175.366 174.900 0.097 0.000 1.247 106 G CA 0.122 45.268 45.100 0.077 0.000 0.958 106 G HN 0.584 nan 8.290 nan 0.000 0.559 107 I N -0.532 120.099 120.570 0.103 0.000 4.009 107 I HA 0.742 4.886 4.170 -0.044 0.000 0.331 107 I C 0.876 177.157 176.117 0.273 0.000 1.462 107 I CA 0.403 61.768 61.300 0.108 0.000 1.117 107 I CB 0.630 38.641 38.000 0.017 0.000 1.091 107 I HN 0.912 nan 8.210 nan 0.000 0.410 108 A N 2.242 125.215 122.820 0.255 0.000 2.269 108 A HA 0.571 4.865 4.320 -0.044 0.000 0.302 108 A C -0.293 177.382 177.584 0.152 0.000 1.266 108 A CA -0.447 51.702 52.037 0.186 0.000 0.894 108 A CB 0.402 19.462 19.000 0.099 0.000 1.147 108 A HN 0.495 nan 8.150 nan 0.000 0.537 109 I N 2.196 122.755 120.570 -0.019 0.000 2.556 109 I HA 0.114 4.258 4.170 -0.044 0.000 0.284 109 I C 1.096 177.151 176.117 -0.103 0.000 1.114 109 I CA 0.205 61.253 61.300 -0.420 0.000 1.418 109 I CB 0.846 38.512 38.000 -0.557 0.000 1.394 109 I HN 0.979 nan 8.210 nan 0.000 0.552 110 E N 6.403 126.546 120.200 -0.095 0.000 2.206 110 E HA 0.319 4.643 4.350 -0.044 0.000 0.195 110 E C -0.044 176.603 176.600 0.079 0.000 0.935 110 E CA 0.347 56.763 56.400 0.026 0.000 0.875 110 E CB 0.537 30.258 29.700 0.035 0.000 0.841 110 E HN 0.749 nan 8.360 nan 0.000 0.477 111 A N 0.225 123.114 122.820 0.115 0.000 2.601 111 A HA 0.616 4.909 4.320 -0.044 0.000 0.291 111 A C -1.646 176.053 177.584 0.193 0.000 1.075 111 A CA -0.743 51.388 52.037 0.158 0.000 0.671 111 A CB 1.030 20.098 19.000 0.114 0.000 1.277 111 A HN 0.172 nan 8.150 nan 0.000 0.417 112 I N 0.372 121.014 120.570 0.121 0.000 2.569 112 I HA 0.494 4.638 4.170 -0.044 0.000 0.290 112 I C -1.617 174.503 176.117 0.005 0.000 1.088 112 I CA -0.355 61.031 61.300 0.143 0.000 1.047 112 I CB 2.029 40.091 38.000 0.103 0.000 1.237 112 I HN 0.663 nan 8.210 nan 0.000 0.421 113 Y N 4.087 124.498 120.300 0.184 0.000 2.485 113 Y HA 0.618 5.140 4.550 -0.047 0.000 0.345 113 Y C -0.116 175.926 175.900 0.236 0.000 0.998 113 Y CA -0.767 57.432 58.100 0.165 0.000 1.059 113 Y CB 2.134 40.660 38.460 0.110 0.000 1.234 113 Y HN 0.431 nan 8.280 nan 0.000 0.461 114 R N 3.517 124.228 120.500 0.353 0.000 2.599 114 R HA 0.726 5.040 4.340 -0.044 0.000 0.295 114 R C -2.123 174.371 176.300 0.323 0.000 0.963 114 R CA -0.462 55.840 56.100 0.336 0.000 0.883 114 R CB 0.947 31.385 30.300 0.230 0.000 1.171 114 R HN 0.771 nan 8.270 nan 0.000 0.450 115 L N 3.351 124.800 121.223 0.377 0.000 2.381 115 L HA 0.484 4.798 4.340 -0.044 0.000 0.268 115 L C -0.198 176.819 176.870 0.245 0.000 0.997 115 L CA -1.228 53.773 54.840 0.269 0.000 0.818 115 L CB 2.048 44.252 42.059 0.242 0.000 1.310 115 L HN 0.610 nan 8.230 nan 0.000 0.416 116 E N 2.037 122.337 120.200 0.166 0.000 2.314 116 E HA 0.268 4.592 4.350 -0.044 0.000 0.262 116 E C -1.848 174.823 176.600 0.118 0.000 1.093 116 E CA -2.008 54.480 56.400 0.146 0.000 0.908 116 E CB 0.790 30.557 29.700 0.111 0.000 1.091 116 E HN 0.281 nan 8.360 nan 0.000 0.425 117 P HA -0.235 nan 4.420 nan 0.000 0.216 117 P C 1.267 178.634 177.300 0.112 0.000 1.153 117 P CA 2.154 65.352 63.100 0.163 0.000 0.858 117 P CB 0.111 31.913 31.700 0.170 0.000 0.789 118 K N -0.676 119.773 120.400 0.082 0.000 2.211 118 K HA -0.160 4.134 4.320 -0.044 0.000 0.204 118 K C 0.940 177.557 176.600 0.028 0.000 1.047 118 K CA 1.754 58.075 56.287 0.056 0.000 0.935 118 K CB -0.785 31.744 32.500 0.049 0.000 0.728 118 K HN 0.097 nan 8.250 nan 0.000 0.452 119 D N 0.778 121.195 120.400 0.027 0.000 2.347 119 D HA 0.014 4.628 4.640 -0.044 0.000 0.215 119 D C 1.567 177.863 176.300 -0.006 0.000 0.976 119 D CA 0.676 54.686 54.000 0.017 0.000 0.884 119 D CB 0.237 41.060 40.800 0.039 0.000 0.915 119 D HN 0.291 nan 8.370 nan 0.000 0.526 120 L N -0.086 121.059 121.223 -0.131 0.000 2.731 120 L HA 0.113 4.427 4.340 -0.044 0.000 0.240 120 L C 1.907 178.373 176.870 -0.673 0.000 1.120 120 L CA 0.009 54.595 54.840 -0.424 0.000 0.913 120 L CB 0.512 42.121 42.059 -0.751 0.000 1.213 120 L HN -0.224 nan 8.230 nan 0.000 0.515 121 E N 1.633 121.652 120.200 -0.301 0.000 2.219 121 E HA -0.246 4.078 4.350 -0.044 0.000 0.198 121 E C 1.982 178.460 176.600 -0.203 0.000 0.998 121 E CA 1.408 57.721 56.400 -0.144 0.000 0.818 121 E CB -0.134 29.583 29.700 0.029 0.000 0.741 121 E HN 0.170 nan 8.360 nan 0.000 0.477 122 F N 0.745 120.474 119.950 -0.369 0.000 2.091 122 F HA -0.281 4.218 4.527 -0.047 0.000 0.299 122 F C 0.867 176.244 175.800 -0.706 0.000 1.103 122 F CA 0.751 58.470 58.000 -0.469 0.000 1.228 122 F CB -0.215 38.485 39.000 -0.500 0.000 0.984 122 F HN -0.384 nan 8.300 nan 0.000 0.477 123 Y N -0.922 118.864 120.300 -0.857 0.000 2.243 123 Y HA -0.145 4.377 4.550 -0.047 0.000 0.293 123 Y C 2.324 177.500 175.900 -1.206 0.000 1.124 123 Y CA -0.304 56.951 58.100 -1.408 0.000 1.159 123 Y CB -0.475 36.955 38.460 -1.717 0.000 1.008 123 Y HN -0.150 nan 8.280 nan 0.000 0.527 124 Y N 0.197 120.213 120.300 -0.473 0.000 2.128 124 Y HA -0.292 4.227 4.550 -0.052 0.000 0.284 124 Y C 2.614 178.458 175.900 -0.093 0.000 1.154 124 Y CA -0.229 57.800 58.100 -0.117 0.000 1.149 124 Y CB -0.827 37.636 38.460 0.004 0.000 0.976 124 Y HN -0.116 nan 8.280 nan 0.000 0.505 125 D N -0.521 119.861 120.400 -0.031 0.000 2.117 125 D HA -0.143 4.471 4.640 -0.044 0.000 0.197 125 D C 2.003 178.246 176.300 -0.095 0.000 0.987 125 D CA 0.863 54.833 54.000 -0.049 0.000 0.829 125 D CB 0.203 40.944 40.800 -0.097 0.000 0.961 125 D HN 0.271 nan 8.370 nan 0.000 0.460 126 K N 0.453 120.679 120.400 -0.291 0.000 2.026 126 K HA -0.040 4.254 4.320 -0.044 0.000 0.208 126 K C 1.745 178.360 176.600 0.026 0.000 1.048 126 K CA 0.441 56.564 56.287 -0.275 0.000 0.929 126 K CB -0.089 32.031 32.500 -0.633 0.000 0.713 126 K HN 0.099 nan 8.250 nan 0.000 0.439 127 W N 1.437 122.763 121.300 0.044 0.000 2.381 127 W HA -0.032 4.599 4.660 -0.047 0.000 0.301 127 W C 1.776 178.380 176.519 0.142 0.000 1.205 127 W CA -0.303 57.109 57.345 0.112 0.000 1.285 127 W CB -0.637 28.918 29.460 0.158 0.000 1.133 127 W HN 0.114 nan 8.180 nan 0.000 0.521 128 E N 0.530 120.935 120.200 0.341 0.000 2.077 128 E HA -0.229 4.095 4.350 -0.044 0.000 0.193 128 E C 2.355 179.180 176.600 0.375 0.000 0.989 128 E CA 1.606 58.186 56.400 0.299 0.000 0.800 128 E CB -0.175 29.656 29.700 0.218 0.000 0.746 128 E HN 0.079 nan 8.360 nan 0.000 0.452 129 R N 0.717 121.368 120.500 0.251 0.000 2.096 129 R HA -0.171 4.143 4.340 -0.044 0.000 0.235 129 R C 2.358 178.803 176.300 0.242 0.000 1.127 129 R CA 1.832 58.061 56.100 0.214 0.000 0.968 129 R CB -0.111 30.247 30.300 0.098 0.000 0.861 129 R HN 0.010 nan 8.270 nan 0.000 0.440 130 K N -0.664 119.876 120.400 0.233 0.000 2.097 130 K HA -0.198 4.096 4.320 -0.044 0.000 0.205 130 K C 1.824 178.552 176.600 0.214 0.000 1.050 130 K CA 1.466 57.874 56.287 0.202 0.000 0.938 130 K CB -0.323 32.301 32.500 0.206 0.000 0.718 130 K HN 0.293 nan 8.250 nan 0.000 0.442 131 W N 0.632 121.970 121.300 0.063 0.000 2.335 131 W HA -0.244 4.394 4.660 -0.038 0.000 0.311 131 W C 1.513 177.945 176.519 -0.145 0.000 1.213 131 W CA 1.779 59.083 57.345 -0.068 0.000 1.274 131 W CB -0.340 29.023 29.460 -0.161 0.000 1.148 131 W HN 0.087 nan 8.180 nan 0.000 0.498 132 Y N -0.360 120.074 120.300 0.223 0.000 2.200 132 Y HA -0.237 4.285 4.550 -0.045 0.000 0.290 132 Y C 3.050 178.974 175.900 0.040 0.000 1.137 132 Y CA 2.105 60.239 58.100 0.057 0.000 1.163 132 Y CB -1.322 37.217 38.460 0.131 0.000 0.988 132 Y HN -0.032 nan 8.280 nan 0.000 0.518 133 S N -0.118 115.709 115.700 0.212 0.000 2.382 133 S HA -0.191 4.252 4.470 -0.044 0.000 0.228 133 S C 1.504 176.133 174.600 0.050 0.000 1.027 133 S CA 1.798 60.071 58.200 0.122 0.000 0.991 133 S CB -0.405 62.859 63.200 0.108 0.000 0.823 133 S HN 0.382 nan 8.310 nan 0.000 0.469 134 D N 0.779 121.178 120.400 -0.001 0.000 2.378 134 D HA 0.205 4.819 4.640 -0.044 0.000 0.227 134 D C 1.222 177.460 176.300 -0.102 0.000 1.012 134 D CA 0.959 54.927 54.000 -0.055 0.000 0.905 134 D CB -0.210 40.541 40.800 -0.082 0.000 0.895 134 D HN 0.626 nan 8.370 nan 0.000 0.532 135 G N 1.165 109.915 108.800 -0.084 0.000 2.255 135 G HA2 -0.281 3.653 3.960 -0.044 0.000 0.239 135 G HA3 -0.281 3.653 3.960 -0.044 0.000 0.239 135 G C -0.274 174.508 174.900 -0.198 0.000 1.083 135 G CA -0.200 44.852 45.100 -0.081 0.000 0.826 135 G HN 0.369 nan 8.290 nan 0.000 0.493 136 H N -1.738 116.846 119.070 -0.810 0.000 2.819 136 H HA -0.135 4.396 4.556 -0.042 0.000 0.323 136 H C 0.538 175.094 175.328 -1.286 0.000 1.243 136 H CA 1.612 56.675 56.048 -1.641 0.000 1.163 136 H CB -1.043 28.104 29.762 -1.026 0.000 1.493 136 H HN 0.876 nan 8.280 nan 0.000 0.434 137 K N 1.374 121.173 120.400 -1.002 0.000 2.323 137 K HA 0.250 4.544 4.320 -0.044 0.000 0.259 137 K C -0.619 175.837 176.600 -0.239 0.000 0.947 137 K CA -0.915 55.108 56.287 -0.440 0.000 0.819 137 K CB 1.139 33.502 32.500 -0.228 0.000 1.109 137 K HN 0.064 nan 8.250 nan 0.000 0.429 138 D N 3.261 123.724 120.400 0.105 0.000 2.472 138 D HA 0.041 4.655 4.640 -0.044 0.000 0.237 138 D C 0.189 176.557 176.300 0.112 0.000 1.141 138 D CA 0.415 54.590 54.000 0.292 0.000 0.875 138 D CB 0.603 41.571 40.800 0.279 0.000 1.192 138 D HN 0.401 nan 8.370 nan 0.000 0.450 139 I N 1.906 122.534 120.570 0.095 0.000 2.353 139 I HA 0.080 4.224 4.170 -0.044 0.000 0.293 139 I C 0.690 176.758 176.117 -0.083 0.000 0.992 139 I CA -0.728 60.562 61.300 -0.016 0.000 1.268 139 I CB 0.776 38.736 38.000 -0.067 0.000 1.387 139 I HN 0.096 nan 8.210 nan 0.000 0.478 140 N N 6.493 125.130 118.700 -0.105 0.000 2.555 140 N HA 0.012 4.726 4.740 -0.044 0.000 0.244 140 N C 0.001 175.409 175.510 -0.170 0.000 1.114 140 N CA 0.215 53.174 53.050 -0.152 0.000 0.963 140 N CB -0.305 38.083 38.487 -0.164 0.000 1.276 140 N HN 0.576 nan 8.380 nan 0.000 0.510 141 N N 1.810 120.420 118.700 -0.150 0.000 2.671 141 N HA -0.121 4.593 4.740 -0.044 0.000 0.261 141 N C -2.598 172.841 175.510 -0.118 0.000 1.053 141 N CA 0.116 53.089 53.050 -0.128 0.000 0.732 141 N CB -0.374 38.017 38.487 -0.160 0.000 0.887 141 N HN 0.462 nan 8.380 nan 0.000 0.546 142 P HA 0.140 nan 4.420 nan 0.000 0.271 142 P C -0.387 176.901 177.300 -0.020 0.000 1.218 142 P CA 0.110 63.138 63.100 -0.120 0.000 0.780 142 P CB 0.745 32.262 31.700 -0.305 0.000 0.901 143 K N 2.433 122.877 120.400 0.074 0.000 2.118 143 K HA 0.516 4.809 4.320 -0.044 0.000 0.254 143 K C 0.200 176.839 176.600 0.066 0.000 0.961 143 K CA -0.884 55.466 56.287 0.105 0.000 0.876 143 K CB 1.275 33.829 32.500 0.090 0.000 1.077 143 K HN 0.482 nan 8.250 nan 0.000 0.440 144 I N 3.921 124.549 120.570 0.097 0.000 2.312 144 I HA 0.184 4.328 4.170 -0.044 0.000 0.290 144 I C -2.159 174.039 176.117 0.136 0.000 1.008 144 I CA -2.330 58.922 61.300 -0.080 0.000 1.226 144 I CB 1.501 39.489 38.000 -0.020 0.000 1.371 144 I HN 0.135 nan 8.210 nan 0.000 0.468 145 P HA 0.002 nan 4.420 nan 0.000 0.265 145 P C 1.006 178.417 177.300 0.186 0.000 1.193 145 P CA -0.115 63.073 63.100 0.147 0.000 0.765 145 P CB 0.832 32.632 31.700 0.166 0.000 0.823 146 V N 3.681 123.677 119.914 0.137 0.000 2.490 146 V HA -0.246 3.848 4.120 -0.044 0.000 0.250 146 V C 2.289 178.411 176.094 0.047 0.000 1.061 146 V CA 1.838 64.217 62.300 0.132 0.000 1.064 146 V CB -0.969 30.872 31.823 0.029 0.000 0.670 146 V HN 0.676 nan 8.190 nan 0.000 0.461 147 K N -0.660 119.774 120.400 0.057 0.000 2.097 147 K HA -0.237 4.057 4.320 -0.044 0.000 0.206 147 K C 2.210 178.833 176.600 0.038 0.000 1.049 147 K CA 1.744 58.047 56.287 0.027 0.000 0.933 147 K CB -0.288 32.241 32.500 0.048 0.000 0.717 147 K HN 0.530 nan 8.250 nan 0.000 0.442 148 Y N 0.805 121.104 120.300 -0.001 0.000 2.200 148 Y HA -0.205 4.316 4.550 -0.048 0.000 0.290 148 Y C 1.840 177.719 175.900 -0.035 0.000 1.137 148 Y CA 1.351 59.473 58.100 0.036 0.000 1.163 148 Y CB -0.066 38.402 38.460 0.014 0.000 0.988 148 Y HN -0.163 nan 8.280 nan 0.000 0.518 149 V N 0.464 120.333 119.914 -0.076 0.000 2.295 149 V HA -0.378 3.716 4.120 -0.044 0.000 0.246 149 V C 2.318 178.098 176.094 -0.524 0.000 1.049 149 V CA 2.401 64.465 62.300 -0.393 0.000 1.024 149 V CB -0.638 30.832 31.823 -0.588 0.000 0.648 149 V HN 0.465 nan 8.190 nan 0.000 0.447 150 M N -0.681 118.591 119.600 -0.546 0.000 2.229 150 M HA -0.167 4.287 4.480 -0.044 0.000 0.264 150 M C 2.038 178.110 176.300 -0.379 0.000 1.063 150 M CA 1.709 56.578 55.300 -0.718 0.000 1.114 150 M CB -0.359 31.982 32.600 -0.431 0.000 1.387 150 M HN 0.397 nan 8.290 nan 0.000 0.420 151 E N -1.147 118.871 120.200 -0.303 0.000 2.318 151 E HA -0.040 4.284 4.350 -0.044 0.000 0.193 151 E C 1.165 177.435 176.600 -0.551 0.000 0.998 151 E CA 0.569 56.746 56.400 -0.373 0.000 0.859 151 E CB 0.227 29.680 29.700 -0.411 0.000 0.812 151 E HN 0.645 nan 8.360 nan 0.000 0.492 152 H N -0.821 117.997 119.070 -0.421 0.000 2.755 152 H HA 0.267 4.795 4.556 -0.045 0.000 0.273 152 H C 0.666 175.874 175.328 -0.201 0.000 1.055 152 H CA 0.028 55.848 56.048 -0.381 0.000 1.191 152 H CB 1.170 30.535 29.762 -0.662 0.000 1.536 152 H HN 0.005 nan 8.280 nan 0.000 0.529 153 G N 0.371 109.145 108.800 -0.043 0.000 2.597 153 G HA2 0.341 4.275 3.960 -0.044 0.000 0.317 153 G HA3 0.341 4.275 3.960 -0.044 0.000 0.317 153 G C -0.586 174.435 174.900 0.201 0.000 1.230 153 G CA -0.341 44.819 45.100 0.099 0.000 0.996 153 G HN -0.017 nan 8.290 nan 0.000 0.490 154 T N 0.625 115.311 114.554 0.220 0.000 2.767 154 T HA 0.305 4.629 4.350 -0.044 0.000 0.284 154 T C 0.238 175.001 174.700 0.106 0.000 0.973 154 T CA -0.353 61.837 62.100 0.150 0.000 0.996 154 T CB 1.149 70.073 68.868 0.095 0.000 0.927 154 T HN 0.468 nan 8.240 nan 0.000 0.456 155 K N 3.961 124.324 120.400 -0.061 0.000 2.383 155 K HA 0.142 4.435 4.320 -0.044 0.000 0.286 155 K C 0.482 176.939 176.600 -0.238 0.000 1.051 155 K CA -0.351 55.649 56.287 -0.478 0.000 0.974 155 K CB 0.191 32.394 32.500 -0.495 0.000 0.968 155 K HN 0.389 nan 8.250 nan 0.000 0.475 156 I N 4.317 124.765 120.570 -0.203 0.000 3.526 156 I HA 0.040 4.184 4.170 -0.044 0.000 0.294 156 I C 0.414 176.532 176.117 0.001 0.000 1.229 156 I CA 0.372 61.636 61.300 -0.059 0.000 1.408 156 I CB -0.831 37.168 38.000 -0.002 0.000 1.127 156 I HN 0.633 nan 8.210 nan 0.000 0.439 157 Y N 0.000 120.190 120.300 -0.183 0.000 2.660 157 Y HA 0.000 4.523 4.550 -0.045 0.000 0.201 157 Y CA 0.000 58.017 58.100 -0.139 0.000 1.940 157 Y CB 0.000 38.399 38.460 -0.102 0.000 1.050 157 Y HN 0.000 nan 8.280 nan 0.000 0.758