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 1vbt_1_B DATA FIRST_RESID 2 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFM CQGGDFTRHN GTGGKSIYGE KFEDENFILK HTGPGILSMA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGKHVVFGK VKEGMNIVEA MERFGSRNGK DATA SEQUENCE TSKKITIADC GQLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.119 176.094 0.042 0.000 1.182 2 V CA 0.000 62.320 62.300 0.034 0.000 1.235 2 V CB 0.000 31.843 31.823 0.034 0.000 1.184 3 N N 2.957 121.690 118.700 0.055 0.000 2.440 3 N HA 0.256 nan 4.740 nan 0.000 0.265 3 N C -1.823 173.715 175.510 0.046 0.000 1.239 3 N CA -0.998 52.090 53.050 0.064 0.000 0.909 3 N CB 0.368 38.915 38.487 0.100 0.000 1.066 3 N HN -0.152 8.263 8.380 0.060 0.000 0.474 4 P HA -0.049 nan 4.420 nan 0.000 0.271 4 P C -1.295 176.033 177.300 0.046 0.000 1.233 4 P CA -0.252 62.874 63.100 0.043 0.000 0.789 4 P CB 0.876 32.602 31.700 0.044 0.000 0.951 5 T N 0.113 114.708 114.554 0.067 0.000 2.965 5 T HA 0.360 nan 4.350 nan 0.000 0.306 5 T C -1.489 173.295 174.700 0.139 0.000 0.991 5 T CA -0.211 61.941 62.100 0.086 0.000 1.001 5 T CB 1.418 70.329 68.868 0.072 0.000 0.984 5 T HN -0.142 8.040 8.240 0.070 0.100 0.446 6 V N 1.077 121.093 119.914 0.169 0.000 2.850 6 V HA 1.192 nan 4.120 nan 0.000 0.315 6 V C -1.939 174.305 176.094 0.250 0.000 1.064 6 V CA -3.794 58.609 62.300 0.173 0.000 0.979 6 V CB 1.900 33.784 31.823 0.101 0.000 1.039 6 V HN -0.045 8.250 8.190 0.175 0.000 0.452 7 F N -2.115 117.929 119.950 0.158 0.000 2.611 7 F HA 1.046 nan 4.527 nan 0.000 0.324 7 F C -2.334 173.703 175.800 0.395 0.000 1.061 7 F CA -3.401 54.689 58.000 0.150 0.000 0.954 7 F CB 3.571 42.630 39.000 0.098 0.000 1.301 7 F HN 0.401 8.593 8.300 -0.180 0.000 0.482 8 F N -1.126 118.999 119.950 0.292 0.000 2.557 8 F HA 0.409 nan 4.527 nan 0.000 0.316 8 F C -1.646 174.332 175.800 0.297 0.000 1.141 8 F CA -2.742 55.392 58.000 0.223 0.000 0.922 8 F CB 3.407 42.611 39.000 0.339 0.000 1.194 8 F HN 0.604 9.196 8.300 0.486 0.000 0.443 9 D N 4.816 125.485 120.400 0.448 0.000 2.329 9 D HA 0.538 nan 4.640 nan 0.000 0.232 9 D C -1.161 175.274 176.300 0.224 0.000 1.088 9 D CA -0.198 53.992 54.000 0.315 0.000 0.835 9 D CB 1.468 42.439 40.800 0.286 0.000 1.078 9 D HN 0.707 9.185 8.370 0.356 0.106 0.495 10 I N 2.683 123.370 120.570 0.196 0.000 2.499 10 I HA 0.617 nan 4.170 nan 0.000 0.296 10 I C -1.418 174.751 176.117 0.087 0.000 0.992 10 I CA -1.931 59.459 61.300 0.150 0.000 1.297 10 I CB 0.927 39.001 38.000 0.123 0.000 1.410 10 I HN 0.680 9.006 8.210 0.193 0.000 0.507 11 A N 5.129 127.986 122.820 0.062 0.000 2.475 11 A HA 0.695 nan 4.320 nan 0.000 0.301 11 A C -2.281 175.283 177.584 -0.035 0.000 1.059 11 A CA -1.270 50.777 52.037 0.017 0.000 0.710 11 A CB 3.532 22.546 19.000 0.023 0.000 1.288 11 A HN 0.472 8.670 8.150 0.081 0.000 0.408 12 V N 1.675 121.529 119.914 -0.101 0.000 2.357 12 V HA 0.400 nan 4.120 nan 0.000 0.284 12 V C -0.202 175.792 176.094 -0.168 0.000 1.018 12 V CA -1.458 60.705 62.300 -0.228 0.000 0.841 12 V CB 0.449 31.995 31.823 -0.461 0.000 0.991 12 V HN 0.788 8.826 8.190 -0.081 0.104 0.437 13 D N 8.075 128.397 120.400 -0.130 0.000 2.931 13 D HA -0.458 nan 4.640 nan 0.000 0.228 13 D C -0.077 176.193 176.300 -0.051 0.000 1.180 13 D CA 1.984 55.936 54.000 -0.081 0.000 0.784 13 D CB -0.507 40.240 40.800 -0.089 0.000 1.093 13 D HN 1.001 9.185 8.370 -0.126 0.111 0.421 14 G N -4.156 104.620 108.800 -0.041 0.000 2.491 14 G HA2 -0.409 nan 3.960 nan 0.000 0.203 14 G HA3 -0.409 nan 3.960 nan 0.000 0.203 14 G C -0.508 174.383 174.900 -0.016 0.000 1.052 14 G CA -0.169 44.919 45.100 -0.020 0.000 0.675 14 G HN 0.059 8.260 8.290 -0.047 0.060 0.504 15 E N 3.843 124.027 120.200 -0.028 0.000 2.328 15 E HA 0.165 nan 4.350 nan 0.000 0.265 15 E C -1.923 174.672 176.600 -0.008 0.000 1.057 15 E CA -2.231 54.160 56.400 -0.016 0.000 0.916 15 E CB -0.353 29.335 29.700 -0.020 0.000 0.993 15 E HN -0.324 8.008 8.360 -0.046 0.000 0.446 16 P HA -0.035 nan 4.420 nan 0.000 0.267 16 P C -1.507 175.809 177.300 0.028 0.000 1.205 16 P CA 0.535 63.650 63.100 0.026 0.000 0.765 16 P CB 0.561 32.281 31.700 0.033 0.000 0.828 17 L N 3.775 125.019 121.223 0.036 0.000 2.556 17 L HA 0.318 nan 4.340 nan 0.000 0.226 17 L C -0.567 176.333 176.870 0.050 0.000 1.089 17 L CA -0.412 54.455 54.840 0.045 0.000 0.864 17 L CB 1.601 43.689 42.059 0.048 0.000 1.067 17 L HN 0.591 8.725 8.230 0.042 0.121 0.477 18 G N -2.066 106.768 108.800 0.058 0.000 2.361 18 G HA2 -0.207 nan 3.960 nan 0.000 0.331 18 G HA3 -0.207 nan 3.960 nan 0.000 0.331 18 G C -3.462 171.488 174.900 0.084 0.000 1.324 18 G CA -0.644 44.489 45.100 0.054 0.000 0.984 18 G HN -0.967 7.363 8.290 0.066 0.000 0.586 19 R N -0.618 119.924 120.500 0.069 0.000 2.562 19 R HA 0.850 nan 4.340 nan 0.000 0.298 19 R C -1.295 175.033 176.300 0.046 0.000 0.961 19 R CA -1.104 55.060 56.100 0.107 0.000 0.881 19 R CB 2.122 32.467 30.300 0.076 0.000 1.159 19 R HN 0.088 8.380 8.270 0.037 0.000 0.450 20 V N 7.148 127.092 119.914 0.052 0.000 2.495 20 V HA 0.432 nan 4.120 nan 0.000 0.298 20 V C -1.348 174.552 176.094 -0.324 0.000 1.031 20 V CA -1.210 60.976 62.300 -0.191 0.000 0.871 20 V CB 2.363 34.030 31.823 -0.261 0.000 0.988 20 V HN 0.785 9.088 8.190 0.188 0.000 0.432 21 S N 5.023 120.478 115.700 -0.410 0.000 2.472 21 S HA 0.823 nan 4.470 nan 0.000 0.303 21 S C -1.512 172.784 174.600 -0.507 0.000 1.099 21 S CA -1.241 56.787 58.200 -0.286 0.000 1.077 21 S CB 1.929 65.069 63.200 -0.099 0.000 1.031 21 S HN 0.776 8.753 8.310 -0.371 0.110 0.487 22 F N 2.390 122.276 119.950 -0.106 0.000 2.546 22 F HA 0.568 nan 4.527 nan 0.000 0.320 22 F C -1.687 174.007 175.800 -0.176 0.000 1.076 22 F CA -1.390 56.497 58.000 -0.189 0.000 0.928 22 F CB 3.858 42.691 39.000 -0.279 0.000 1.189 22 F HN 0.935 9.288 8.300 0.088 0.000 0.465 23 E N 1.374 121.534 120.200 -0.065 0.000 2.175 23 E HA 0.589 nan 4.350 nan 0.000 0.278 23 E C -1.398 174.945 176.600 -0.429 0.000 0.969 23 E CA -1.819 54.486 56.400 -0.158 0.000 0.796 23 E CB 2.743 32.376 29.700 -0.112 0.000 1.104 23 E HN 0.448 8.743 8.360 -0.109 0.000 0.395 24 L N 5.315 126.369 121.223 -0.282 0.000 2.282 24 L HA 0.410 nan 4.340 nan 0.000 0.288 24 L C 0.177 176.902 176.870 -0.242 0.000 1.033 24 L CA -1.482 53.172 54.840 -0.311 0.000 0.807 24 L CB 1.243 43.279 42.059 -0.038 0.000 1.209 24 L HN 0.368 8.526 8.230 -0.120 0.000 0.423 25 F N 4.000 123.976 119.950 0.043 0.000 2.659 25 F HA 0.071 nan 4.527 nan 0.000 0.360 25 F C -0.004 175.822 175.800 0.044 0.000 1.218 25 F CA -2.253 55.765 58.000 0.029 0.000 1.317 25 F CB -2.994 36.009 39.000 0.005 0.000 1.697 25 F HN 1.028 8.824 8.300 -0.658 0.109 0.637 26 A N 3.639 126.550 122.820 0.153 0.000 2.070 26 A HA -0.337 nan 4.320 nan 0.000 0.220 26 A C 0.788 178.429 177.584 0.095 0.000 1.159 26 A CA 2.635 54.733 52.037 0.101 0.000 0.656 26 A CB -0.740 18.300 19.000 0.065 0.000 0.800 26 A HN 0.211 8.439 8.150 0.119 -0.006 0.453 27 D N -2.358 118.110 120.400 0.114 0.000 2.218 27 D HA -0.196 nan 4.640 nan 0.000 0.204 27 D C 1.251 177.589 176.300 0.063 0.000 0.976 27 D CA 1.949 55.995 54.000 0.078 0.000 0.853 27 D CB -0.231 40.613 40.800 0.072 0.000 0.939 27 D HN -0.299 8.306 8.370 0.153 -0.144 0.481 28 K N -4.085 116.368 120.400 0.088 0.000 2.435 28 K HA 0.234 nan 4.320 nan 0.000 0.199 28 K C 0.018 176.655 176.600 0.061 0.000 1.153 28 K CA 0.387 56.708 56.287 0.058 0.000 0.974 28 K CB 3.279 35.799 32.500 0.034 0.000 0.997 28 K HN -0.607 7.592 8.250 0.142 0.137 0.547 29 V N -1.441 118.530 119.914 0.096 0.000 2.405 29 V HA 0.545 nan 4.120 nan 0.000 0.253 29 V C -2.275 173.857 176.094 0.063 0.000 0.963 29 V CA -3.170 59.177 62.300 0.078 0.000 1.003 29 V CB -1.325 30.576 31.823 0.131 0.000 1.251 29 V HN -0.229 8.043 8.190 0.135 0.000 0.520 30 P HA -0.218 nan 4.420 nan 0.000 0.214 30 P C 1.305 178.608 177.300 0.006 0.000 1.163 30 P CA 3.088 66.203 63.100 0.024 0.000 0.883 30 P CB 0.357 32.065 31.700 0.013 0.000 0.788 31 K N -2.556 117.831 120.400 -0.023 0.000 2.097 31 K HA -0.298 nan 4.320 nan 0.000 0.206 31 K C 2.337 178.916 176.600 -0.034 0.000 1.049 31 K CA 3.644 59.889 56.287 -0.071 0.000 0.933 31 K CB -0.106 32.273 32.500 -0.202 0.000 0.717 31 K HN 0.061 8.675 8.250 -0.025 -0.378 0.442 32 T N 1.249 115.809 114.554 0.010 0.000 2.896 32 T HA -0.109 nan 4.350 nan 0.000 0.263 32 T C 1.751 176.326 174.700 -0.209 0.000 1.050 32 T CA 4.024 66.127 62.100 0.006 0.000 1.140 32 T CB -0.370 68.508 68.868 0.017 0.000 0.877 32 T HN -0.222 8.322 8.240 0.017 -0.294 0.457 33 A N 1.205 123.963 122.820 -0.104 0.000 1.930 33 A HA -0.179 nan 4.320 nan 0.000 0.217 33 A C 1.486 179.066 177.584 -0.007 0.000 1.175 33 A CA 3.189 55.194 52.037 -0.053 0.000 0.627 33 A CB -0.755 18.277 19.000 0.053 0.000 0.815 33 A HN 0.233 8.368 8.150 -0.025 0.000 0.443 34 E N -1.158 119.036 120.200 -0.010 0.000 2.077 34 E HA -0.381 nan 4.350 nan 0.000 0.193 34 E C 1.871 178.417 176.600 -0.089 0.000 0.989 34 E CA 2.702 59.087 56.400 -0.025 0.000 0.800 34 E CB -0.251 29.450 29.700 0.002 0.000 0.746 34 E HN -0.074 8.284 8.360 -0.003 0.000 0.452 35 N N -0.326 118.309 118.700 -0.109 0.000 2.036 35 N HA -0.322 nan 4.740 nan 0.000 0.195 35 N C 1.915 177.385 175.510 -0.066 0.000 1.037 35 N CA 3.224 56.160 53.050 -0.190 0.000 0.855 35 N CB -0.108 38.312 38.487 -0.110 0.000 1.033 35 N HN -0.705 7.644 8.380 -0.051 0.000 0.423 36 F N 0.671 120.533 119.950 -0.147 0.000 2.102 36 F HA -0.348 nan 4.527 nan 0.000 0.298 36 F C 1.805 177.583 175.800 -0.036 0.000 1.105 36 F CA 3.695 61.673 58.000 -0.037 0.000 1.239 36 F CB 0.247 39.194 39.000 -0.088 0.000 0.991 36 F HN -0.698 7.640 8.300 0.063 0.000 0.474 37 R N -0.388 120.167 120.500 0.091 0.000 2.080 37 R HA -0.526 nan 4.340 nan 0.000 0.236 37 R C 1.974 178.189 176.300 -0.141 0.000 1.137 37 R CA 3.682 59.778 56.100 -0.008 0.000 0.943 37 R CB -0.100 30.208 30.300 0.014 0.000 0.846 37 R HN 0.196 8.553 8.270 0.145 0.000 0.431 38 A N -1.189 121.520 122.820 -0.184 0.000 1.940 38 A HA -0.234 nan 4.320 nan 0.000 0.219 38 A C 2.501 179.857 177.584 -0.380 0.000 1.176 38 A CA 2.986 54.861 52.037 -0.269 0.000 0.631 38 A CB -0.776 18.043 19.000 -0.303 0.000 0.814 38 A HN 0.117 8.175 8.150 -0.153 0.000 0.446 39 L N -3.757 117.197 121.223 -0.448 0.000 2.291 39 L HA -0.341 nan 4.340 nan 0.000 0.214 39 L C 2.093 178.553 176.870 -0.685 0.000 1.120 39 L CA 2.598 57.017 54.840 -0.702 0.000 0.799 39 L CB -0.440 41.049 42.059 -0.951 0.000 0.925 39 L HN 0.089 8.095 8.230 -0.364 0.006 0.446 40 S N -0.327 115.130 115.700 -0.406 0.000 2.425 40 S HA -0.121 nan 4.470 nan 0.000 0.225 40 S C 1.632 176.109 174.600 -0.205 0.000 1.024 40 S CA 3.538 61.630 58.200 -0.181 0.000 0.951 40 S CB -0.064 63.070 63.200 -0.110 0.000 0.796 40 S HN -0.084 7.852 8.310 -0.359 0.159 0.498 41 T N -5.209 109.214 114.554 -0.218 0.000 2.978 41 T HA 0.141 nan 4.350 nan 0.000 0.262 41 T C 1.685 176.255 174.700 -0.216 0.000 1.063 41 T CA 0.423 62.414 62.100 -0.180 0.000 1.140 41 T CB 0.589 69.371 68.868 -0.144 0.000 0.886 41 T HN -0.306 7.792 8.240 -0.237 0.000 0.470 42 G N 3.722 112.337 108.800 -0.307 0.000 2.136 42 G HA2 -0.364 nan 3.960 nan 0.000 0.242 42 G HA3 -0.364 nan 3.960 nan 0.000 0.242 42 G C 0.505 175.208 174.900 -0.329 0.000 0.989 42 G CA 0.226 45.116 45.100 -0.350 0.000 0.682 42 G HN 0.082 8.161 8.290 -0.351 0.000 0.522 43 E N -0.468 119.548 120.200 -0.307 0.000 2.401 43 E HA -0.203 nan 4.350 nan 0.000 0.199 43 E C 0.633 177.047 176.600 -0.310 0.000 1.023 43 E CA 1.919 58.164 56.400 -0.258 0.000 0.859 43 E CB -0.420 29.156 29.700 -0.207 0.000 0.780 43 E HN -0.315 7.832 8.360 -0.304 0.030 0.523 44 K N -3.353 116.756 120.400 -0.485 0.000 2.372 44 K HA 0.137 nan 4.320 nan 0.000 0.200 44 K C 0.579 176.867 176.600 -0.521 0.000 1.022 44 K CA -1.286 54.663 56.287 -0.562 0.000 1.125 44 K CB -0.143 31.826 32.500 -0.885 0.000 0.855 44 K HN -0.170 7.674 8.250 -0.577 0.060 0.524 45 G N -1.456 107.107 108.800 -0.395 0.000 2.213 45 G HA2 -0.214 nan 3.960 nan 0.000 0.236 45 G HA3 -0.214 nan 3.960 nan 0.000 0.236 45 G C -1.496 173.346 174.900 -0.097 0.000 0.991 45 G CA 0.022 45.013 45.100 -0.182 0.000 0.629 45 G HN -0.316 7.579 8.290 -0.387 0.163 0.517 46 F N -3.378 116.429 119.950 -0.239 0.000 2.619 46 F HA 0.527 nan 4.527 nan 0.000 0.308 46 F C -1.946 173.452 175.800 -0.669 0.000 1.097 46 F CA -2.395 55.376 58.000 -0.382 0.000 0.953 46 F CB 1.344 40.203 39.000 -0.236 0.000 1.287 46 F HN -0.758 6.921 8.300 -0.905 0.079 0.446 47 G N -0.347 107.961 108.800 -0.820 0.000 2.450 47 G HA2 0.025 nan 3.960 nan 0.000 0.273 47 G HA3 0.025 nan 3.960 nan 0.000 0.273 47 G C -1.633 172.718 174.900 -0.915 0.000 1.221 47 G CA 0.497 44.986 45.100 -1.019 0.000 0.900 47 G HN -0.448 7.385 8.290 -0.762 0.000 0.483 48 Y N -2.054 117.993 120.300 -0.422 0.000 2.490 48 Y HA -0.035 nan 4.550 nan 0.000 0.285 48 Y C 0.550 176.291 175.900 -0.265 0.000 1.117 48 Y CA -0.308 57.617 58.100 -0.292 0.000 1.262 48 Y CB 0.953 39.194 38.460 -0.365 0.000 1.043 48 Y HN -0.040 7.878 8.280 -0.605 0.000 0.553 49 K N 0.388 120.721 120.400 -0.113 0.000 2.491 49 K HA -0.415 nan 4.320 nan 0.000 0.279 49 K C 0.879 177.459 176.600 -0.034 0.000 1.026 49 K CA 2.058 58.289 56.287 -0.093 0.000 1.070 49 K CB -0.317 32.128 32.500 -0.093 0.000 0.887 49 K HN -0.432 7.714 8.250 -0.173 0.000 0.481 50 G N 5.727 114.521 108.800 -0.011 0.000 2.176 50 G HA2 -0.341 nan 3.960 nan 0.000 0.253 50 G HA3 -0.341 nan 3.960 nan 0.000 0.253 50 G C -0.517 174.437 174.900 0.090 0.000 0.979 50 G CA 0.054 45.175 45.100 0.034 0.000 0.641 50 G HN 0.940 9.210 8.290 -0.034 0.000 0.530 51 S N 0.339 116.103 115.700 0.107 0.000 2.632 51 S HA 0.377 nan 4.470 nan 0.000 0.271 51 S C -0.587 174.083 174.600 0.116 0.000 1.260 51 S CA -0.937 57.377 58.200 0.190 0.000 1.010 51 S CB 2.172 65.509 63.200 0.229 0.000 0.965 51 S HN -0.378 7.909 8.310 0.055 0.056 0.534 52 C N -0.567 118.829 119.300 0.161 0.000 2.401 52 C HA 0.812 nan 4.460 nan 0.000 0.356 52 C C 0.345 175.402 174.990 0.112 0.000 1.192 52 C CA -1.420 57.697 59.018 0.164 0.000 2.028 52 C CB 1.663 29.512 27.740 0.182 0.000 2.344 52 C HN 0.490 8.867 8.230 0.246 0.000 0.525 53 F N 3.278 123.299 119.950 0.118 0.000 2.377 53 F HA 0.070 nan 4.527 nan 0.000 0.360 53 F C 0.079 175.918 175.800 0.065 0.000 1.147 53 F CA -0.481 57.562 58.000 0.071 0.000 1.170 53 F CB -0.656 38.388 39.000 0.074 0.000 1.339 53 F HN 0.324 8.905 8.300 0.467 0.000 0.552 54 H N 1.800 120.933 119.070 0.104 0.000 2.547 54 H HA -0.054 nan 4.556 nan 0.000 0.272 54 H C -0.364 175.017 175.328 0.088 0.000 0.989 54 H CA 0.316 56.417 56.048 0.089 0.000 1.214 54 H CB 0.665 30.457 29.762 0.051 0.000 1.389 54 H HN -0.233 8.192 8.280 0.241 0.000 0.577 55 R N -0.778 119.503 120.500 -0.365 0.000 2.518 55 R HA 0.353 nan 4.340 nan 0.000 0.296 55 R C -2.725 173.522 176.300 -0.089 0.000 1.080 55 R CA -0.506 55.459 56.100 -0.225 0.000 0.922 55 R CB 2.532 32.605 30.300 -0.379 0.000 1.184 55 R HN -0.849 7.143 8.270 -0.382 0.049 0.445 56 I N 7.987 128.562 120.570 0.008 0.000 2.448 56 I HA 0.496 nan 4.170 nan 0.000 0.281 56 I C -1.917 174.231 176.117 0.052 0.000 1.027 56 I CA -0.676 60.647 61.300 0.038 0.000 1.111 56 I CB 2.580 40.626 38.000 0.077 0.000 1.236 56 I HN 0.913 9.032 8.210 0.027 0.107 0.452 57 I N 7.153 127.760 120.570 0.062 0.000 2.359 57 I HA 0.370 nan 4.170 nan 0.000 0.284 57 I C -2.316 173.887 176.117 0.143 0.000 1.018 57 I CA -3.396 57.982 61.300 0.132 0.000 1.173 57 I CB 1.396 39.555 38.000 0.265 0.000 1.326 57 I HN 0.664 8.884 8.210 0.018 0.000 0.462 58 P HA -0.241 nan 4.420 nan 0.000 0.263 58 P C -0.125 177.250 177.300 0.124 0.000 1.175 58 P CA 1.453 64.603 63.100 0.083 0.000 0.761 58 P CB -0.219 31.507 31.700 0.043 0.000 0.794 59 G N 2.423 111.294 108.800 0.119 0.000 2.189 59 G HA2 -0.422 nan 3.960 nan 0.000 0.267 59 G HA3 -0.422 nan 3.960 nan 0.000 0.267 59 G C -1.057 174.001 174.900 0.262 0.000 0.975 59 G CA 0.723 45.911 45.100 0.147 0.000 0.644 59 G HN 0.635 9.353 8.290 0.090 -0.374 0.537 60 F N 1.168 121.158 119.950 0.068 0.000 2.282 60 F HA 0.565 nan 4.527 nan 0.000 0.255 60 F C -2.225 173.610 175.800 0.058 0.000 0.959 60 F CA -0.357 57.692 58.000 0.081 0.000 1.170 60 F CB 2.125 41.172 39.000 0.079 0.000 1.376 60 F HN -0.419 7.951 8.300 0.257 0.083 0.709 61 M N -7.659 111.798 119.600 -0.237 0.000 2.853 61 M HA 0.332 nan 4.480 nan 0.000 0.273 61 M C -2.866 173.360 176.300 -0.124 0.000 1.128 61 M CA -0.717 54.418 55.300 -0.276 0.000 0.814 61 M CB 2.860 35.082 32.600 -0.630 0.000 1.667 61 M HN -0.059 8.200 8.290 -0.052 0.000 0.519 62 C N 0.109 119.426 119.300 0.028 0.000 2.298 62 C HA 0.727 nan 4.460 nan 0.000 0.323 62 C C -1.470 173.659 174.990 0.232 0.000 1.284 62 C CA -1.118 57.977 59.018 0.129 0.000 1.577 62 C CB 0.168 27.977 27.740 0.115 0.000 2.249 62 C HN 0.503 8.789 8.230 0.093 0.000 0.497 63 Q N 5.121 124.973 119.800 0.087 0.000 2.312 63 Q HA 0.829 nan 4.340 nan 0.000 0.263 63 Q C -1.634 174.165 176.000 -0.335 0.000 0.995 63 Q CA -1.548 54.182 55.803 -0.120 0.000 0.853 63 Q CB 3.526 32.121 28.738 -0.238 0.000 1.300 63 Q HN 0.987 9.169 8.270 0.034 0.109 0.448 64 G N 1.526 109.858 108.800 -0.780 0.000 2.827 64 G HA2 0.757 nan 3.960 nan 0.000 0.296 64 G HA3 0.757 nan 3.960 nan 0.000 0.296 64 G C -2.137 172.296 174.900 -0.779 0.000 1.362 64 G CA -0.906 43.686 45.100 -0.846 0.000 0.809 64 G HN 0.530 8.171 8.290 -1.082 0.000 0.522 65 G N -2.886 105.736 108.800 -0.296 0.000 2.238 65 G HA2 -0.388 nan 3.960 nan 0.000 0.217 65 G HA3 -0.388 nan 3.960 nan 0.000 0.217 65 G C -1.434 173.593 174.900 0.212 0.000 0.996 65 G CA 0.116 45.328 45.100 0.187 0.000 0.632 65 G HN 0.078 8.222 8.290 -0.242 0.000 0.503 66 D N 2.092 122.484 120.400 -0.013 0.000 2.416 66 D HA -0.015 nan 4.640 nan 0.000 0.240 66 D C 0.228 176.366 176.300 -0.269 0.000 1.250 66 D CA -1.067 52.800 54.000 -0.222 0.000 0.967 66 D CB -1.384 39.196 40.800 -0.366 0.000 1.059 66 D HN -0.242 8.122 8.370 -0.010 0.000 0.512 67 F N 2.050 121.900 119.950 -0.168 0.000 2.765 67 F HA 0.341 nan 4.527 nan 0.000 0.302 67 F C -0.567 174.966 175.800 -0.444 0.000 1.111 67 F CA -0.342 57.500 58.000 -0.263 0.000 1.359 67 F CB -0.339 38.643 39.000 -0.030 0.000 1.097 67 F HN -0.450 7.482 8.300 -0.590 0.015 0.577 68 T N -3.444 110.724 114.554 -0.644 0.000 3.042 68 T HA 0.053 nan 4.350 nan 0.000 0.245 68 T C 1.609 176.092 174.700 -0.360 0.000 1.029 68 T CA 0.969 62.823 62.100 -0.409 0.000 1.120 68 T CB 0.566 69.188 68.868 -0.410 0.000 0.917 68 T HN -0.489 7.429 8.240 -0.750 -0.129 0.467 69 R N -1.444 118.808 120.500 -0.413 0.000 2.316 69 R HA 0.188 nan 4.340 nan 0.000 0.201 69 R C -0.300 175.943 176.300 -0.095 0.000 0.888 69 R CA -0.394 55.590 56.100 -0.194 0.000 1.041 69 R CB 1.655 31.859 30.300 -0.161 0.000 1.115 69 R HN 0.055 8.424 8.270 -0.479 -0.387 0.559 70 H N -3.074 115.914 119.070 -0.136 0.000 3.047 70 H HA -0.253 nan 4.556 nan 0.000 0.263 70 H C -0.383 174.823 175.328 -0.203 0.000 1.168 70 H CA 1.296 57.267 56.048 -0.128 0.000 1.152 70 H CB -2.096 27.643 29.762 -0.038 0.000 1.278 70 H HN -0.322 7.924 8.280 -0.548 -0.295 0.339 71 N N -2.794 115.768 118.700 -0.229 0.000 2.143 71 N HA 0.044 nan 4.740 nan 0.000 0.229 71 N C 0.535 175.813 175.510 -0.386 0.000 1.294 71 N CA -0.723 52.193 53.050 -0.224 0.000 0.883 71 N CB 0.847 39.299 38.487 -0.058 0.000 1.148 71 N HN -0.301 8.122 8.380 -0.258 -0.198 0.511 72 G N 0.177 108.568 108.800 -0.683 0.000 2.213 72 G HA2 -0.211 nan 3.960 nan 0.000 0.226 72 G HA3 -0.211 nan 3.960 nan 0.000 0.226 72 G C 0.421 175.232 174.900 -0.148 0.000 0.992 72 G CA 0.715 45.584 45.100 -0.386 0.000 0.632 72 G HN 0.177 8.382 8.290 -0.672 -0.318 0.511 73 T N -2.597 111.863 114.554 -0.156 0.000 3.145 73 T HA 0.246 nan 4.350 nan 0.000 0.255 73 T C -0.298 174.323 174.700 -0.132 0.000 1.039 73 T CA -0.795 61.245 62.100 -0.101 0.000 0.928 73 T CB 0.328 69.154 68.868 -0.071 0.000 1.029 73 T HN -0.181 8.221 8.240 -0.193 -0.278 0.554 74 G N 0.629 109.312 108.800 -0.195 0.000 3.247 74 G HA2 0.642 nan 3.960 nan 0.000 0.226 74 G HA3 0.642 nan 3.960 nan 0.000 0.226 74 G C -1.618 173.100 174.900 -0.304 0.000 1.220 74 G CA -1.322 43.632 45.100 -0.243 0.000 0.875 74 G HN -0.676 7.681 8.290 -0.229 -0.204 0.606 75 G N -1.846 106.659 108.800 -0.491 0.000 2.629 75 G HA2 -0.198 nan 3.960 nan 0.000 0.686 75 G HA3 -0.198 nan 3.960 nan 0.000 0.686 75 G C -2.504 172.113 174.900 -0.472 0.000 1.232 75 G CA -0.423 44.247 45.100 -0.715 0.000 0.803 75 G HN -0.082 7.917 8.290 -0.485 0.000 0.638 76 K N -1.626 118.517 120.400 -0.428 0.000 2.523 76 K HA 0.415 nan 4.320 nan 0.000 0.257 76 K C -1.845 174.844 176.600 0.147 0.000 0.932 76 K CA -1.855 54.359 56.287 -0.122 0.000 0.812 76 K CB 3.471 35.825 32.500 -0.244 0.000 1.326 76 K HN -0.176 7.694 8.250 -0.632 0.000 0.433 77 S N -0.513 115.310 115.700 0.205 0.000 2.669 77 S HA 0.325 nan 4.470 nan 0.000 0.270 77 S C 1.987 176.679 174.600 0.152 0.000 1.225 77 S CA -0.999 57.353 58.200 0.254 0.000 0.991 77 S CB 1.775 65.236 63.200 0.436 0.000 0.987 77 S HN 0.319 8.658 8.310 0.182 0.081 0.552 78 I N -4.976 115.515 120.570 -0.132 0.000 3.291 78 I HA -0.083 nan 4.170 nan 0.000 0.279 78 I C -0.213 175.681 176.117 -0.370 0.000 1.294 78 I CA 2.323 63.481 61.300 -0.237 0.000 1.428 78 I CB -0.229 37.458 38.000 -0.522 0.000 1.070 78 I HN 0.549 8.941 8.210 -0.272 -0.346 0.478 79 Y N -0.982 119.307 120.300 -0.018 0.000 2.510 79 Y HA 0.119 nan 4.550 nan 0.000 0.273 79 Y C 0.007 175.927 175.900 0.033 0.000 1.119 79 Y CA -0.653 57.422 58.100 -0.041 0.000 1.286 79 Y CB 0.289 38.664 38.460 -0.141 0.000 1.061 79 Y HN -0.217 7.809 8.280 -0.295 0.077 0.542 80 G N -1.762 107.141 108.800 0.172 0.000 2.673 80 G HA2 -0.216 nan 3.960 nan 0.000 0.566 80 G HA3 -0.216 nan 3.960 nan 0.000 0.566 80 G C -0.694 174.285 174.900 0.132 0.000 1.170 80 G CA -0.424 44.749 45.100 0.122 0.000 1.242 80 G HN -0.776 7.442 8.290 0.146 0.159 0.568 81 E N 0.256 120.505 120.200 0.082 0.000 3.869 81 E HA -0.598 nan 4.350 nan 0.000 0.266 81 E C -0.690 176.000 176.600 0.150 0.000 1.286 81 E CA 2.841 59.279 56.400 0.063 0.000 2.002 81 E CB -0.294 29.415 29.700 0.014 0.000 1.775 81 E HN 0.360 8.742 8.360 0.038 0.000 0.302 82 K N 0.334 120.824 120.400 0.149 0.000 2.376 82 K HA 0.613 nan 4.320 nan 0.000 0.257 82 K C -0.830 175.904 176.600 0.223 0.000 0.939 82 K CA -0.976 55.402 56.287 0.152 0.000 0.809 82 K CB 1.567 34.090 32.500 0.039 0.000 1.121 82 K HN -0.524 7.797 8.250 0.117 0.000 0.425 83 F N 0.816 120.810 119.950 0.074 0.000 2.557 83 F HA 0.477 nan 4.527 nan 0.000 0.336 83 F C -1.427 174.373 175.800 0.000 0.000 1.058 83 F CA -2.819 55.198 58.000 0.029 0.000 0.988 83 F CB 2.029 41.040 39.000 0.018 0.000 1.275 83 F HN 0.868 9.140 8.300 0.114 0.097 0.488 84 E N -1.608 118.633 120.200 0.069 0.000 2.392 84 E HA -0.129 nan 4.350 nan 0.000 0.256 84 E C -0.757 175.775 176.600 -0.113 0.000 1.145 84 E CA -0.725 55.652 56.400 -0.038 0.000 0.929 84 E CB 0.391 30.098 29.700 0.010 0.000 0.998 84 E HN 0.045 8.516 8.360 0.185 0.000 0.442 85 D N 2.373 122.701 120.400 -0.121 0.000 2.346 85 D HA -0.063 nan 4.640 nan 0.000 0.260 85 D C -0.221 175.952 176.300 -0.211 0.000 1.252 85 D CA 0.943 54.822 54.000 -0.203 0.000 0.895 85 D CB -0.339 40.366 40.800 -0.158 0.000 1.097 85 D HN -0.137 8.541 8.370 -0.069 -0.350 0.489 86 E N 5.765 125.859 120.200 -0.177 0.000 2.051 86 E HA -0.364 nan 4.350 nan 0.000 0.192 86 E C -0.997 175.479 176.600 -0.208 0.000 0.991 86 E CA 2.328 58.654 56.400 -0.123 0.000 0.799 86 E CB 0.630 30.305 29.700 -0.042 0.000 0.748 86 E HN 0.646 8.917 8.360 -0.148 0.000 0.449 87 N N -6.695 111.767 118.700 -0.398 0.000 3.356 87 N HA -0.069 nan 4.740 nan 0.000 0.246 87 N C -1.852 173.238 175.510 -0.700 0.000 1.480 87 N CA -0.308 52.506 53.050 -0.394 0.000 0.877 87 N CB 0.758 39.168 38.487 -0.128 0.000 1.431 87 N HN -0.633 7.456 8.380 -0.485 0.000 0.500 88 F N -3.827 116.152 119.950 0.049 0.000 2.733 88 F HA 0.402 nan 4.527 nan 0.000 0.380 88 F C -0.196 175.627 175.800 0.038 0.000 1.324 88 F CA -1.369 56.664 58.000 0.055 0.000 1.178 88 F CB -0.111 38.927 39.000 0.064 0.000 1.093 88 F HN 0.258 8.594 8.300 0.060 0.000 0.512 89 I N 1.098 121.737 120.570 0.116 0.000 2.179 89 I HA -0.390 nan 4.170 nan 0.000 0.242 89 I C 0.121 176.269 176.117 0.051 0.000 1.088 89 I CA 4.212 65.553 61.300 0.069 0.000 1.357 89 I CB 0.167 38.181 38.000 0.023 0.000 1.051 89 I HN -0.292 8.283 8.210 0.048 -0.335 0.409 90 L N -2.526 118.722 121.223 0.041 0.000 2.375 90 L HA 0.016 nan 4.340 nan 0.000 0.271 90 L C -1.113 175.765 176.870 0.013 0.000 1.107 90 L CA -0.256 54.580 54.840 -0.007 0.000 0.806 90 L CB 0.324 42.365 42.059 -0.031 0.000 1.146 90 L HN -0.417 7.844 8.230 0.052 0.000 0.447 91 K N -1.077 119.310 120.400 -0.021 0.000 2.281 91 K HA 0.296 nan 4.320 nan 0.000 0.242 91 K C -0.568 175.993 176.600 -0.064 0.000 0.971 91 K CA -2.049 54.251 56.287 0.021 0.000 0.834 91 K CB 2.812 35.354 32.500 0.069 0.000 1.181 91 K HN -0.021 8.203 8.250 -0.043 0.000 0.435 92 H N 2.465 121.552 119.070 0.027 0.000 3.045 92 H HA 0.124 nan 4.556 nan 0.000 0.254 92 H C 0.598 175.927 175.328 0.001 0.000 1.747 92 H CA -0.171 55.880 56.048 0.004 0.000 1.444 92 H CB -2.138 27.609 29.762 -0.024 0.000 1.778 92 H HN 0.639 9.570 8.280 0.395 -0.414 0.544 93 T N -2.425 112.171 114.554 0.069 0.000 3.148 93 T HA 0.049 nan 4.350 nan 0.000 0.253 93 T C -0.189 174.546 174.700 0.058 0.000 1.134 93 T CA 0.114 62.248 62.100 0.057 0.000 1.051 93 T CB -0.008 68.875 68.868 0.026 0.000 0.959 93 T HN -0.002 8.224 8.240 0.019 0.025 0.525 94 G N 0.726 109.565 108.800 0.065 0.000 2.344 94 G HA2 0.022 nan 3.960 nan 0.000 0.282 94 G HA3 0.022 nan 3.960 nan 0.000 0.282 94 G C -3.628 171.311 174.900 0.064 0.000 1.281 94 G CA -0.200 44.938 45.100 0.064 0.000 0.877 94 G HN -0.652 7.634 8.290 0.074 0.049 0.494 95 P HA 0.176 nan 4.420 nan 0.000 0.275 95 P C -0.501 176.821 177.300 0.037 0.000 1.227 95 P CA -0.075 63.056 63.100 0.052 0.000 0.781 95 P CB -0.167 31.560 31.700 0.044 0.000 0.906 96 G N 2.869 111.691 108.800 0.038 0.000 2.284 96 G HA2 -0.420 nan 3.960 nan 0.000 0.230 96 G HA3 -0.420 nan 3.960 nan 0.000 0.230 96 G C -0.231 174.676 174.900 0.012 0.000 1.021 96 G CA -0.086 45.029 45.100 0.025 0.000 0.619 96 G HN 0.730 9.050 8.290 0.051 0.000 0.510 97 I N 3.921 124.488 120.570 -0.006 0.000 2.742 97 I HA -0.230 nan 4.170 nan 0.000 0.287 97 I C -1.239 174.757 176.117 -0.202 0.000 1.186 97 I CA -0.071 61.177 61.300 -0.086 0.000 1.417 97 I CB -1.535 36.422 38.000 -0.071 0.000 1.377 97 I HN -0.587 7.550 8.210 0.018 0.084 0.556 98 L N 9.360 130.337 121.223 -0.410 0.000 2.275 98 L HA 0.591 nan 4.340 nan 0.000 0.288 98 L C -2.114 174.168 176.870 -0.980 0.000 1.046 98 L CA -1.012 53.400 54.840 -0.713 0.000 0.805 98 L CB 1.962 43.392 42.059 -1.048 0.000 1.193 98 L HN 0.537 8.414 8.230 -0.403 0.110 0.426 99 S N 5.079 120.229 115.700 -0.917 0.000 2.595 99 S HA 0.690 nan 4.470 nan 0.000 0.281 99 S C -1.778 172.570 174.600 -0.419 0.000 1.117 99 S CA -1.756 56.013 58.200 -0.718 0.000 0.873 99 S CB 2.667 65.440 63.200 -0.713 0.000 1.108 99 S HN 0.746 8.516 8.310 -0.901 0.000 0.477 100 M N 3.632 123.328 119.600 0.160 0.000 2.146 100 M HA 0.237 nan 4.480 nan 0.000 0.352 100 M C -0.521 176.091 176.300 0.520 0.000 1.343 100 M CA -2.382 53.130 55.300 0.353 0.000 1.115 100 M CB -0.582 32.189 32.600 0.286 0.000 1.657 100 M HN 0.149 8.584 8.290 0.241 0.000 0.471 101 A N 4.606 127.753 122.820 0.545 0.000 2.280 101 A HA 0.041 nan 4.320 nan 0.000 0.268 101 A C -2.399 175.433 177.584 0.413 0.000 1.111 101 A CA 0.117 52.545 52.037 0.653 0.000 0.814 101 A CB 0.894 20.159 19.000 0.442 0.000 1.093 101 A HN 0.108 8.415 8.150 0.436 0.105 0.498 102 N N -3.480 115.427 118.700 0.346 0.000 3.395 102 N HA 0.034 nan 4.740 nan 0.000 0.293 102 N C -1.890 173.692 175.510 0.121 0.000 1.489 102 N CA 0.032 53.170 53.050 0.147 0.000 0.871 102 N CB 1.594 40.096 38.487 0.026 0.000 1.649 102 N HN -0.552 8.092 8.380 0.440 0.000 0.501 103 A N -1.385 121.467 122.820 0.054 0.000 2.795 103 A HA 0.364 nan 4.320 nan 0.000 0.282 103 A C -1.102 176.496 177.584 0.024 0.000 0.964 103 A CA -0.477 51.589 52.037 0.048 0.000 1.045 103 A CB 0.291 19.311 19.000 0.033 0.000 1.174 103 A HN 0.099 8.263 8.150 0.023 0.000 0.493 104 G N -0.313 108.492 108.800 0.009 0.000 2.408 104 G HA2 -0.164 nan 3.960 nan 0.000 0.682 104 G HA3 -0.164 nan 3.960 nan 0.000 0.682 104 G C -3.395 171.494 174.900 -0.018 0.000 1.303 104 G CA -0.548 44.550 45.100 -0.003 0.000 0.966 104 G HN -0.665 7.810 8.290 0.001 -0.184 0.560 105 P HA -0.163 nan 4.420 nan 0.000 0.268 105 P C -0.759 176.542 177.300 0.002 0.000 1.204 105 P CA -0.171 62.940 63.100 0.017 0.000 0.768 105 P CB -0.142 31.579 31.700 0.036 0.000 0.842 106 N N 0.816 119.508 118.700 -0.013 0.000 2.758 106 N HA -0.413 nan 4.740 nan 0.000 0.248 106 N C -0.428 175.043 175.510 -0.066 0.000 1.076 106 N CA 1.643 54.664 53.050 -0.047 0.000 0.696 106 N CB -1.376 37.105 38.487 -0.010 0.000 0.979 106 N HN 0.350 9.207 8.380 0.001 -0.476 0.550 107 T N -7.270 107.229 114.554 -0.091 0.000 3.584 107 T HA 0.207 nan 4.350 nan 0.000 0.259 107 T C -0.458 174.167 174.700 -0.124 0.000 1.009 107 T CA -1.542 60.513 62.100 -0.075 0.000 1.103 107 T CB 0.394 69.245 68.868 -0.028 0.000 1.099 107 T HN -0.273 7.910 8.240 -0.095 0.000 0.539 108 N N 3.377 121.894 118.700 -0.305 0.000 2.488 108 N HA 0.196 nan 4.740 nan 0.000 0.274 108 N C -0.516 174.842 175.510 -0.253 0.000 1.111 108 N CA 1.039 53.827 53.050 -0.436 0.000 0.974 108 N CB 1.931 39.763 38.487 -1.092 0.000 1.089 108 N HN 0.022 8.175 8.380 -0.378 0.000 0.465 109 G N 0.889 109.693 108.800 0.007 0.000 2.543 109 G HA2 0.346 nan 3.960 nan 0.000 0.202 109 G HA3 0.346 nan 3.960 nan 0.000 0.202 109 G C -1.535 173.547 174.900 0.303 0.000 1.897 109 G CA 0.244 45.443 45.100 0.165 0.000 0.726 109 G HN 0.373 8.679 8.290 0.027 0.000 0.804 110 S N -1.330 114.533 115.700 0.272 0.000 2.679 110 S HA 0.080 nan 4.470 nan 0.000 0.258 110 S C 0.342 175.302 174.600 0.599 0.000 1.068 110 S CA -0.219 58.264 58.200 0.471 0.000 1.115 110 S CB 1.802 65.294 63.200 0.487 0.000 1.078 110 S HN 0.110 8.518 8.310 0.163 0.000 0.603 111 Q N 1.961 121.971 119.800 0.350 0.000 2.332 111 Q HA 0.313 nan 4.340 nan 0.000 0.263 111 Q C -0.665 175.534 176.000 0.332 0.000 0.979 111 Q CA 0.667 56.613 55.803 0.237 0.000 0.885 111 Q CB 1.160 29.977 28.738 0.132 0.000 1.218 111 Q HN -0.237 8.173 8.270 0.233 0.000 0.405 112 F N -1.519 118.599 119.950 0.281 0.000 2.726 112 F HA 1.010 nan 4.527 nan 0.000 0.324 112 F C -2.572 173.370 175.800 0.236 0.000 1.140 112 F CA -2.486 55.652 58.000 0.230 0.000 0.964 112 F CB 3.550 42.708 39.000 0.264 0.000 1.399 112 F HN 0.405 8.231 8.300 -0.790 0.000 0.491 113 F N -6.274 113.765 119.950 0.149 0.000 2.641 113 F HA 0.800 nan 4.527 nan 0.000 0.308 113 F C -2.624 173.264 175.800 0.147 0.000 1.105 113 F CA -1.752 56.272 58.000 0.039 0.000 0.964 113 F CB 3.129 42.048 39.000 -0.136 0.000 1.294 113 F HN 0.655 8.806 8.300 -0.248 0.000 0.442 114 I N 0.082 120.864 120.570 0.353 0.000 2.354 114 I HA 0.505 nan 4.170 nan 0.000 0.292 114 I C -0.630 175.611 176.117 0.207 0.000 0.989 114 I CA -1.744 59.691 61.300 0.227 0.000 1.188 114 I CB 1.831 40.023 38.000 0.321 0.000 1.342 114 I HN 0.347 8.807 8.210 0.418 0.000 0.457 115 C N 8.612 128.008 119.300 0.160 0.000 2.593 115 C HA 0.179 nan 4.460 nan 0.000 0.409 115 C C 1.343 176.387 174.990 0.089 0.000 1.304 115 C CA 0.343 59.435 59.018 0.124 0.000 2.007 115 C CB -0.482 27.346 27.740 0.147 0.000 2.614 115 C HN 0.591 8.881 8.230 0.101 0.000 0.585 116 T N -0.972 113.630 114.554 0.080 0.000 3.054 116 T HA 0.222 nan 4.350 nan 0.000 0.255 116 T C -0.782 173.977 174.700 0.098 0.000 1.035 116 T CA -0.139 62.008 62.100 0.079 0.000 0.941 116 T CB 0.182 69.093 68.868 0.071 0.000 1.026 116 T HN 0.769 8.942 8.240 0.072 0.111 0.533 117 A N 1.038 123.934 122.820 0.126 0.000 2.567 117 A HA 0.268 nan 4.320 nan 0.000 0.289 117 A C -2.674 174.987 177.584 0.129 0.000 1.177 117 A CA -1.126 50.995 52.037 0.141 0.000 0.694 117 A CB 2.237 21.357 19.000 0.200 0.000 1.292 117 A HN -0.779 7.385 8.150 0.128 0.063 0.425 118 K N 0.141 120.616 120.400 0.126 0.000 2.312 118 K HA -0.023 nan 4.320 nan 0.000 0.287 118 K C -0.271 176.369 176.600 0.066 0.000 1.062 118 K CA 0.262 56.610 56.287 0.102 0.000 0.934 118 K CB 0.139 32.702 32.500 0.105 0.000 1.027 118 K HN 0.116 8.446 8.250 0.134 0.000 0.478 119 T N 4.759 119.259 114.554 -0.089 0.000 3.514 119 T HA 0.388 nan 4.350 nan 0.000 0.259 119 T C 1.103 175.440 174.700 -0.604 0.000 1.466 119 T CA -1.592 60.125 62.100 -0.638 0.000 1.562 119 T CB -0.034 68.379 68.868 -0.758 0.000 0.924 119 T HN 0.036 8.279 8.240 0.004 0.000 0.678 120 E N 2.550 122.670 120.200 -0.134 0.000 2.171 120 E HA -0.287 nan 4.350 nan 0.000 0.197 120 E C 1.279 177.889 176.600 0.017 0.000 0.997 120 E CA 2.855 59.263 56.400 0.013 0.000 0.810 120 E CB -1.196 28.584 29.700 0.132 0.000 0.738 120 E HN 0.753 9.117 8.360 0.006 0.000 0.467 121 W N -3.015 118.281 121.300 -0.007 0.000 2.538 121 W HA -0.140 nan 4.660 nan 0.000 0.254 121 W C 0.662 177.161 176.519 -0.033 0.000 1.249 121 W CA 0.459 57.789 57.345 -0.025 0.000 1.253 121 W CB -0.801 28.631 29.460 -0.045 0.000 1.130 121 W HN -0.540 7.912 8.180 0.484 0.018 0.618 122 L N -2.746 118.178 121.223 -0.500 0.000 2.446 122 L HA -0.112 nan 4.340 nan 0.000 0.219 122 L C 0.208 176.959 176.870 -0.198 0.000 1.116 122 L CA 0.210 54.780 54.840 -0.450 0.000 0.844 122 L CB -0.417 41.082 42.059 -0.932 0.000 0.970 122 L HN -0.110 7.500 8.230 -0.723 0.187 0.457 123 D N -0.495 119.863 120.400 -0.069 0.000 2.472 123 D HA -0.149 nan 4.640 nan 0.000 0.237 123 D C 1.053 177.334 176.300 -0.032 0.000 1.141 123 D CA 2.153 56.237 54.000 0.140 0.000 0.875 123 D CB -0.122 40.760 40.800 0.137 0.000 1.192 123 D HN -0.459 7.733 8.370 -0.098 0.119 0.450 124 G N 1.242 109.927 108.800 -0.193 0.000 2.212 124 G HA2 -0.399 nan 3.960 nan 0.000 0.266 124 G HA3 -0.399 nan 3.960 nan 0.000 0.266 124 G C -0.106 174.210 174.900 -0.974 0.000 0.978 124 G CA 1.528 46.145 45.100 -0.805 0.000 0.632 124 G HN 0.560 8.879 8.290 0.048 0.000 0.537 125 K N -1.722 118.477 120.400 -0.336 0.000 2.399 125 K HA 0.094 nan 4.320 nan 0.000 0.196 125 K C -0.425 176.147 176.600 -0.048 0.000 1.117 125 K CA 0.528 56.721 56.287 -0.157 0.000 0.965 125 K CB 2.225 34.733 32.500 0.014 0.000 0.983 125 K HN -0.335 7.763 8.250 -0.092 0.097 0.531 126 H N -1.248 118.054 119.070 0.387 0.000 2.667 126 H HA 0.133 nan 4.556 nan 0.000 0.353 126 H C -1.282 174.413 175.328 0.612 0.000 1.072 126 H CA -0.759 55.599 56.048 0.516 0.000 1.214 126 H CB 2.947 33.031 29.762 0.537 0.000 1.600 126 H HN -0.649 7.895 8.280 0.440 0.000 0.527 127 V N 4.936 125.118 119.914 0.446 0.000 2.427 127 V HA -0.036 nan 4.120 nan 0.000 0.268 127 V C -0.681 175.532 176.094 0.199 0.000 1.046 127 V CA 0.192 62.619 62.300 0.211 0.000 0.970 127 V CB -0.458 31.354 31.823 -0.017 0.000 1.001 127 V HN 0.661 9.051 8.190 0.333 0.000 0.476 128 V N 7.020 126.972 119.914 0.063 0.000 2.530 128 V HA 0.290 nan 4.120 nan 0.000 0.282 128 V C -0.298 175.831 176.094 0.058 0.000 1.048 128 V CA 0.671 62.897 62.300 -0.124 0.000 0.997 128 V CB -0.194 31.481 31.823 -0.246 0.000 0.987 128 V HN 0.472 8.719 8.190 0.095 0.000 0.477 129 F N 1.074 120.964 119.950 -0.100 0.000 2.915 129 F HA 0.513 nan 4.527 nan 0.000 0.347 129 F C -1.760 173.866 175.800 -0.290 0.000 1.104 129 F CA -1.397 56.558 58.000 -0.074 0.000 1.126 129 F CB 2.612 41.534 39.000 -0.130 0.000 1.145 129 F HN 0.388 8.263 8.300 -0.708 0.000 0.541 130 G N -1.176 107.142 108.800 -0.803 0.000 2.548 130 G HA2 0.466 nan 3.960 nan 0.000 0.301 130 G HA3 0.466 nan 3.960 nan 0.000 0.301 130 G C -3.212 171.293 174.900 -0.658 0.000 1.349 130 G CA 0.467 44.870 45.100 -1.162 0.000 0.792 130 G HN -0.738 7.111 8.290 -0.735 0.000 0.481 131 K N -3.710 116.402 120.400 -0.479 0.000 2.532 131 K HA 0.628 nan 4.320 nan 0.000 0.265 131 K C -1.297 175.290 176.600 -0.022 0.000 0.948 131 K CA -1.797 54.431 56.287 -0.099 0.000 0.842 131 K CB 4.212 36.786 32.500 0.125 0.000 1.392 131 K HN 0.116 7.998 8.250 -0.612 0.000 0.436 132 V N 2.684 122.594 119.914 -0.008 0.000 2.521 132 V HA -0.104 nan 4.120 nan 0.000 0.286 132 V C -0.342 175.679 176.094 -0.122 0.000 1.034 132 V CA 1.225 63.434 62.300 -0.152 0.000 1.045 132 V CB -0.730 30.998 31.823 -0.159 0.000 0.974 132 V HN 0.444 8.504 8.190 0.004 0.133 0.480 133 K N 8.845 129.145 120.400 -0.166 0.000 2.244 133 K HA -0.002 nan 4.320 nan 0.000 0.200 133 K C -0.117 176.427 176.600 -0.094 0.000 1.052 133 K CA 0.766 56.998 56.287 -0.092 0.000 0.980 133 K CB 1.688 34.147 32.500 -0.068 0.000 0.838 133 K HN 0.914 8.892 8.250 -0.271 0.109 0.481 134 E N -2.696 117.418 120.200 -0.144 0.000 2.352 134 E HA 0.166 nan 4.350 nan 0.000 0.280 134 E C -1.509 175.005 176.600 -0.143 0.000 0.930 134 E CA -0.725 55.610 56.400 -0.109 0.000 0.765 134 E CB 3.088 32.739 29.700 -0.082 0.000 1.219 134 E HN -0.582 7.644 8.360 -0.223 0.000 0.434 135 G N 0.838 109.580 108.800 -0.097 0.000 2.130 135 G HA2 -0.304 nan 3.960 nan 0.000 0.216 135 G HA3 -0.304 nan 3.960 nan 0.000 0.216 135 G C 0.086 174.934 174.900 -0.086 0.000 0.999 135 G CA 0.642 45.689 45.100 -0.088 0.000 0.686 135 G HN 0.302 8.549 8.290 -0.071 0.000 0.515 136 M N -0.235 119.320 119.600 -0.075 0.000 2.202 136 M HA -0.166 nan 4.480 nan 0.000 0.262 136 M C 0.353 176.636 176.300 -0.029 0.000 1.063 136 M CA 1.577 56.846 55.300 -0.052 0.000 1.097 136 M CB -0.595 31.984 32.600 -0.035 0.000 1.382 136 M HN 0.053 8.300 8.290 -0.072 0.000 0.413 137 N N -2.259 116.427 118.700 -0.024 0.000 2.309 137 N HA -0.223 nan 4.740 nan 0.000 0.182 137 N C 2.384 177.890 175.510 -0.006 0.000 1.018 137 N CA 2.980 56.023 53.050 -0.011 0.000 0.876 137 N CB -0.892 37.590 38.487 -0.009 0.000 0.972 137 N HN 0.354 8.696 8.380 -0.029 0.020 0.434 138 I N -0.540 120.023 120.570 -0.011 0.000 2.439 138 I HA -0.233 nan 4.170 nan 0.000 0.251 138 I C 1.770 177.882 176.117 -0.008 0.000 1.139 138 I CA 2.429 63.730 61.300 0.001 0.000 1.438 138 I CB -1.103 36.898 38.000 0.003 0.000 1.085 138 I HN -0.210 7.838 8.210 -0.023 0.148 0.427 139 V N 0.226 120.127 119.914 -0.022 0.000 2.358 139 V HA -0.423 nan 4.120 nan 0.000 0.246 139 V C 2.463 178.550 176.094 -0.013 0.000 1.047 139 V CA 4.204 66.489 62.300 -0.025 0.000 1.035 139 V CB -0.593 31.229 31.823 -0.002 0.000 0.658 139 V HN -0.712 7.349 8.190 -0.027 0.112 0.452 140 E N -1.417 118.780 120.200 -0.005 0.000 2.072 140 E HA -0.301 nan 4.350 nan 0.000 0.191 140 E C 2.750 179.343 176.600 -0.012 0.000 0.985 140 E CA 2.680 59.078 56.400 -0.003 0.000 0.801 140 E CB -0.223 29.476 29.700 -0.002 0.000 0.750 140 E HN -0.294 8.063 8.360 -0.006 0.000 0.452 141 A N 0.063 122.882 122.820 -0.001 0.000 1.933 141 A HA -0.221 nan 4.320 nan 0.000 0.218 141 A C 2.136 179.742 177.584 0.036 0.000 1.175 141 A CA 2.857 54.899 52.037 0.010 0.000 0.628 141 A CB -0.800 18.229 19.000 0.048 0.000 0.814 141 A HN 0.137 8.182 8.150 0.003 0.107 0.444 142 M N -2.846 116.790 119.600 0.061 0.000 2.358 142 M HA -0.366 nan 4.480 nan 0.000 0.264 142 M C 2.176 178.525 176.300 0.082 0.000 1.064 142 M CA 3.532 58.904 55.300 0.119 0.000 1.093 142 M CB -0.269 32.312 32.600 -0.032 0.000 1.401 142 M HN -0.211 7.990 8.290 0.025 0.104 0.440 143 E N -0.850 119.346 120.200 -0.007 0.000 2.153 143 E HA -0.346 nan 4.350 nan 0.000 0.194 143 E C 2.132 178.667 176.600 -0.109 0.000 0.988 143 E CA 2.522 58.906 56.400 -0.027 0.000 0.811 143 E CB -0.669 29.019 29.700 -0.020 0.000 0.746 143 E HN -0.299 7.890 8.360 -0.013 0.163 0.466 144 R N 0.405 120.741 120.500 -0.273 0.000 2.211 144 R HA -0.229 nan 4.340 nan 0.000 0.240 144 R C 1.003 176.894 176.300 -0.682 0.000 1.144 144 R CA 2.159 57.932 56.100 -0.546 0.000 0.992 144 R CB -0.324 29.487 30.300 -0.815 0.000 0.869 144 R HN -0.496 7.608 8.270 -0.226 0.030 0.462 145 F N -4.943 115.014 119.950 0.011 0.000 2.653 145 F HA 0.248 nan 4.527 nan 0.000 0.304 145 F C -0.454 175.361 175.800 0.025 0.000 1.092 145 F CA -0.695 57.316 58.000 0.018 0.000 1.279 145 F CB 0.412 39.424 39.000 0.019 0.000 1.044 145 F HN -0.680 7.486 8.300 -0.141 0.050 0.564 146 G N -0.776 108.086 108.800 0.103 0.000 2.642 146 G HA2 0.660 nan 3.960 nan 0.000 0.291 146 G HA3 0.660 nan 3.960 nan 0.000 0.291 146 G C -1.739 173.196 174.900 0.057 0.000 1.345 146 G CA -1.449 43.705 45.100 0.090 0.000 1.043 146 G HN -0.346 7.792 8.290 0.026 0.167 0.528 147 S N -3.147 112.587 115.700 0.056 0.000 2.656 147 S HA 0.358 nan 4.470 nan 0.000 0.273 147 S C 0.877 175.506 174.600 0.049 0.000 1.168 147 S CA -1.299 56.928 58.200 0.044 0.000 0.817 147 S CB 2.559 65.786 63.200 0.045 0.000 1.146 147 S HN -0.162 8.186 8.310 0.063 0.000 0.475 148 R N -0.962 119.560 120.500 0.038 0.000 2.139 148 R HA -0.336 nan 4.340 nan 0.000 0.243 148 R C -0.406 175.920 176.300 0.043 0.000 1.145 148 R CA 2.729 58.851 56.100 0.036 0.000 0.976 148 R CB -0.705 29.605 30.300 0.017 0.000 0.866 148 R HN 0.555 8.842 8.270 0.029 0.000 0.449 149 N N -3.818 114.907 118.700 0.042 0.000 2.270 149 N HA 0.012 nan 4.740 nan 0.000 0.198 149 N C 0.531 176.075 175.510 0.055 0.000 1.117 149 N CA -0.829 52.247 53.050 0.044 0.000 0.845 149 N CB -0.091 38.417 38.487 0.035 0.000 0.980 149 N HN -0.612 7.769 8.380 0.039 0.022 0.486 150 G N 0.358 109.195 108.800 0.061 0.000 2.299 150 G HA2 -0.431 nan 3.960 nan 0.000 0.237 150 G HA3 -0.431 nan 3.960 nan 0.000 0.237 150 G C -0.819 174.116 174.900 0.058 0.000 1.027 150 G CA 0.324 45.456 45.100 0.054 0.000 0.619 150 G HN 0.219 8.353 8.290 0.062 0.194 0.513 151 K N 2.058 122.497 120.400 0.065 0.000 2.453 151 K HA -0.100 nan 4.320 nan 0.000 0.280 151 K C -0.669 175.982 176.600 0.085 0.000 1.045 151 K CA 0.664 56.996 56.287 0.075 0.000 1.059 151 K CB 0.299 32.838 32.500 0.066 0.000 0.901 151 K HN -0.220 7.984 8.250 0.060 0.081 0.475 152 T N 0.114 114.729 114.554 0.102 0.000 2.849 152 T HA 0.312 nan 4.350 nan 0.000 0.284 152 T C 0.409 175.183 174.700 0.123 0.000 1.004 152 T CA -1.337 60.839 62.100 0.126 0.000 1.021 152 T CB 1.251 70.206 68.868 0.144 0.000 1.013 152 T HN -0.275 8.027 8.240 0.104 0.000 0.527 153 S N -0.461 115.337 115.700 0.164 0.000 2.456 153 S HA -0.011 nan 4.470 nan 0.000 0.224 153 S C 0.111 174.780 174.600 0.113 0.000 1.035 153 S CA 1.491 59.781 58.200 0.151 0.000 0.940 153 S CB 0.984 64.307 63.200 0.204 0.000 0.799 153 S HN 0.716 9.058 8.310 0.225 0.103 0.508 154 K N 0.746 121.198 120.400 0.087 0.000 2.331 154 K HA 0.353 nan 4.320 nan 0.000 0.238 154 K C -1.814 174.771 176.600 -0.026 0.000 1.058 154 K CA -2.045 54.219 56.287 -0.038 0.000 0.871 154 K CB 2.518 34.856 32.500 -0.268 0.000 1.292 154 K HN -0.506 7.828 8.250 0.140 0.000 0.470 155 K N 1.869 122.238 120.400 -0.052 0.000 2.268 155 K HA 0.143 nan 4.320 nan 0.000 0.276 155 K C -1.005 175.586 176.600 -0.015 0.000 1.080 155 K CA -0.686 55.598 56.287 -0.004 0.000 0.910 155 K CB 0.220 32.718 32.500 -0.003 0.000 1.163 155 K HN -0.093 8.329 8.250 -0.081 -0.220 0.465 156 I N 6.093 126.693 120.570 0.051 0.000 2.312 156 I HA 0.437 nan 4.170 nan 0.000 0.291 156 I C -0.489 175.750 176.117 0.204 0.000 1.031 156 I CA -1.685 59.665 61.300 0.083 0.000 1.293 156 I CB -1.263 36.802 38.000 0.108 0.000 1.403 156 I HN 0.438 8.704 8.210 0.094 0.000 0.484 157 T N 4.627 119.273 114.554 0.154 0.000 2.908 157 T HA 0.722 nan 4.350 nan 0.000 0.290 157 T C -0.620 174.177 174.700 0.161 0.000 1.034 157 T CA -2.401 59.794 62.100 0.158 0.000 1.010 157 T CB 2.741 71.655 68.868 0.077 0.000 1.068 157 T HN 0.788 9.083 8.240 0.090 0.000 0.481 158 I N 2.667 123.292 120.570 0.093 0.000 2.243 158 I HA 0.203 nan 4.170 nan 0.000 0.297 158 I C -0.168 175.942 176.117 -0.011 0.000 1.161 158 I CA -0.627 60.661 61.300 -0.020 0.000 1.298 158 I CB -1.038 36.747 38.000 -0.359 0.000 1.475 158 I HN 0.541 8.788 8.210 0.062 0.000 0.561 159 A N 8.376 131.225 122.820 0.049 0.000 1.940 159 A HA -0.296 nan 4.320 nan 0.000 0.219 159 A C -0.733 176.879 177.584 0.046 0.000 1.176 159 A CA 2.941 55.007 52.037 0.049 0.000 0.631 159 A CB 0.195 19.234 19.000 0.065 0.000 0.814 159 A HN 0.604 8.785 8.150 0.083 0.019 0.446 160 D N -7.188 113.253 120.400 0.068 0.000 2.622 160 D HA 0.330 nan 4.640 nan 0.000 0.255 160 D C -2.795 173.512 176.300 0.011 0.000 1.246 160 D CA -0.890 53.155 54.000 0.076 0.000 0.795 160 D CB 3.550 44.464 40.800 0.189 0.000 1.369 160 D HN -0.692 7.725 8.370 0.093 0.009 0.425 161 C N -2.031 117.172 119.300 -0.160 0.000 3.303 161 C HA 0.875 nan 4.460 nan 0.000 0.340 161 C C -1.479 173.104 174.990 -0.679 0.000 1.274 161 C CA -2.338 56.354 59.018 -0.544 0.000 1.234 161 C CB 3.678 31.319 27.740 -0.166 0.000 1.532 161 C HN 0.268 8.446 8.230 -0.087 0.000 0.483 162 G N -1.554 106.632 108.800 -1.024 0.000 2.321 162 G HA2 0.144 nan 3.960 nan 0.000 0.296 162 G HA3 0.144 nan 3.960 nan 0.000 0.296 162 G C -3.531 171.275 174.900 -0.156 0.000 1.287 162 G CA 0.571 45.434 45.100 -0.395 0.000 0.846 162 G HN -0.280 7.211 8.290 -1.332 0.000 0.508 163 Q N -0.877 118.971 119.800 0.080 0.000 2.214 163 Q HA 0.670 nan 4.340 nan 0.000 0.251 163 Q C -0.735 175.417 176.000 0.253 0.000 0.936 163 Q CA -1.001 54.886 55.803 0.139 0.000 0.894 163 Q CB 1.679 30.456 28.738 0.065 0.000 1.252 163 Q HN -0.090 8.232 8.270 0.087 0.000 0.448 164 L N 2.741 124.091 121.223 0.212 0.000 2.730 164 L HA 0.291 nan 4.340 nan 0.000 0.236 164 L C -0.246 176.675 176.870 0.085 0.000 1.061 164 L CA 0.716 55.649 54.840 0.156 0.000 0.898 164 L CB 2.433 44.581 42.059 0.148 0.000 1.270 164 L HN 0.952 9.286 8.230 0.175 0.000 0.500 165 E N 0.000 120.248 120.200 0.080 0.000 2.725 165 E HA 0.000 nan 4.350 nan 0.000 0.291 165 E CA 0.000 56.431 56.400 0.053 0.000 0.976 165 E CB 0.000 29.727 29.700 0.046 0.000 0.812 165 E HN 0.000 8.419 8.360 0.098 0.000 0.440