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 2gjv_1_E DATA FIRST_RESID -1 DATA SEQUENCE NAMETLSVIH TVANRLRELN PDMDIHISST DAKVYIPTGQ QVTVLIHYCG DATA SEQUENCE SVFAEPENTD ATVQKQLIRI SATVIVPQIS DAINALDRLR RSLGGIELPD DATA SEQUENCE CDRPLWLESE KYIGDAANFC RYALDMTAST LFIAEQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.492 175.510 -0.030 0.000 1.280 -1 N CA 0.000 53.033 53.050 -0.029 0.000 0.885 -1 N CB 0.000 38.475 38.487 -0.021 0.000 1.341 0 A N 2.202 125.003 122.820 -0.031 0.000 2.407 0 A HA 0.383 4.703 4.320 -0.001 0.000 0.248 0 A C 0.766 178.348 177.584 -0.003 0.000 1.082 0 A CA -0.126 51.898 52.037 -0.022 0.000 0.785 0 A CB 0.345 19.333 19.000 -0.021 0.000 1.020 0 A HN 0.630 nan 8.150 nan 0.000 0.489 1 M N 1.882 121.492 119.600 0.017 0.000 2.217 1 M HA 0.150 4.629 4.480 -0.001 0.000 0.352 1 M C -0.446 175.853 176.300 -0.001 0.000 1.376 1 M CA 0.672 55.976 55.300 0.007 0.000 1.107 1 M CB -0.289 32.323 32.600 0.019 0.000 1.723 1 M HN 0.723 nan 8.290 nan 0.000 0.461 2 E N 3.602 123.783 120.200 -0.032 0.000 2.113 2 E HA 0.209 4.559 4.350 -0.001 0.000 0.273 2 E C 0.619 177.149 176.600 -0.116 0.000 0.924 2 E CA -0.373 55.993 56.400 -0.056 0.000 0.764 2 E CB 1.127 30.802 29.700 -0.042 0.000 1.104 2 E HN 0.667 nan 8.360 nan 0.000 0.406 3 T N 2.587 117.035 114.554 -0.176 0.000 2.746 3 T HA -0.185 4.165 4.350 -0.001 0.000 0.267 3 T C 1.676 176.175 174.700 -0.335 0.000 1.039 3 T CA 0.832 62.742 62.100 -0.318 0.000 1.142 3 T CB -0.020 68.537 68.868 -0.518 0.000 0.866 3 T HN 0.271 nan 8.240 nan 0.000 0.444 4 L N 1.141 122.183 121.223 -0.302 0.000 2.083 4 L HA 0.027 4.366 4.340 -0.001 0.000 0.209 4 L C 2.624 179.205 176.870 -0.481 0.000 1.083 4 L CA 1.596 56.193 54.840 -0.406 0.000 0.752 4 L CB -0.911 40.950 42.059 -0.332 0.000 0.899 4 L HN 0.197 nan 8.230 nan 0.000 0.433 5 S N -1.519 114.046 115.700 -0.225 0.000 2.382 5 S HA -0.145 4.324 4.470 -0.001 0.000 0.228 5 S C 1.942 176.502 174.600 -0.067 0.000 1.027 5 S CA 1.459 59.615 58.200 -0.072 0.000 0.991 5 S CB -0.317 62.873 63.200 -0.017 0.000 0.823 5 S HN 0.313 nan 8.310 nan 0.000 0.469 6 V N 2.320 122.166 119.914 -0.113 0.000 2.427 6 V HA -0.100 4.019 4.120 -0.001 0.000 0.248 6 V C 2.345 178.394 176.094 -0.074 0.000 1.051 6 V CA 1.248 63.499 62.300 -0.082 0.000 1.048 6 V CB -0.542 31.221 31.823 -0.099 0.000 0.666 6 V HN 0.499 nan 8.190 nan 0.000 0.456 7 I N -0.032 120.451 120.570 -0.144 0.000 2.252 7 I HA -0.208 3.962 4.170 -0.001 0.000 0.245 7 I C 2.369 178.474 176.117 -0.020 0.000 1.102 7 I CA 1.868 63.102 61.300 -0.111 0.000 1.385 7 I CB -1.363 36.519 38.000 -0.197 0.000 1.064 7 I HN 0.458 nan 8.210 nan 0.000 0.414 8 H N 0.080 119.134 119.070 -0.027 0.000 2.357 8 H HA -0.103 4.452 4.556 -0.001 0.000 0.301 8 H C 2.245 177.564 175.328 -0.016 0.000 1.082 8 H CA 1.651 57.688 56.048 -0.019 0.000 1.342 8 H CB 0.079 29.828 29.762 -0.021 0.000 1.389 8 H HN 0.239 nan 8.280 nan 0.000 0.511 9 T N 0.297 114.916 114.554 0.107 0.000 2.684 9 T HA -0.158 4.192 4.350 -0.001 0.000 0.267 9 T C 2.295 177.019 174.700 0.040 0.000 1.036 9 T CA 1.256 63.388 62.100 0.054 0.000 1.148 9 T CB -0.396 68.488 68.868 0.028 0.000 0.863 9 T HN 0.081 nan 8.240 nan 0.000 0.436 10 V N 1.771 121.706 119.914 0.035 0.000 2.255 10 V HA -0.210 3.909 4.120 -0.001 0.000 0.247 10 V C 2.900 179.015 176.094 0.034 0.000 1.051 10 V CA 1.820 64.139 62.300 0.031 0.000 1.018 10 V CB -1.324 30.515 31.823 0.028 0.000 0.641 10 V HN 0.547 nan 8.190 nan 0.000 0.445 11 A N 0.309 123.158 122.820 0.048 0.000 1.865 11 A HA -0.330 3.990 4.320 -0.001 0.000 0.217 11 A C 2.238 179.834 177.584 0.019 0.000 1.191 11 A CA 2.358 54.419 52.037 0.040 0.000 0.623 11 A CB -0.985 18.059 19.000 0.073 0.000 0.826 11 A HN 0.630 nan 8.150 nan 0.000 0.444 12 N N -0.623 118.091 118.700 0.024 0.000 2.104 12 N HA -0.246 4.494 4.740 -0.001 0.000 0.190 12 N C 2.016 177.529 175.510 0.004 0.000 1.024 12 N CA 1.752 54.805 53.050 0.005 0.000 0.853 12 N CB -0.193 38.296 38.487 0.004 0.000 1.008 12 N HN 0.355 nan 8.380 nan 0.000 0.424 13 R N 1.291 121.798 120.500 0.012 0.000 2.091 13 R HA 0.013 4.352 4.340 -0.001 0.000 0.238 13 R C 2.387 178.692 176.300 0.009 0.000 1.136 13 R CA 1.096 57.203 56.100 0.011 0.000 0.959 13 R CB -0.809 29.501 30.300 0.017 0.000 0.856 13 R HN 0.311 nan 8.270 nan 0.000 0.437 14 L N -0.043 121.185 121.223 0.009 0.000 2.046 14 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 14 L C 2.587 179.454 176.870 -0.005 0.000 1.077 14 L CA 1.734 56.576 54.840 0.004 0.000 0.747 14 L CB -0.372 41.689 42.059 0.004 0.000 0.896 14 L HN 0.258 nan 8.230 nan 0.000 0.432 15 R N -0.119 120.374 120.500 -0.012 0.000 2.092 15 R HA -0.162 4.178 4.340 -0.001 0.000 0.231 15 R C 2.076 178.369 176.300 -0.011 0.000 1.119 15 R CA 1.257 57.345 56.100 -0.019 0.000 0.970 15 R CB -0.250 30.033 30.300 -0.027 0.000 0.864 15 R HN 0.475 nan 8.270 nan 0.000 0.440 16 E N 0.557 120.753 120.200 -0.007 0.000 2.106 16 E HA -0.104 4.245 4.350 -0.001 0.000 0.192 16 E C 1.792 178.392 176.600 -0.001 0.000 0.984 16 E CA 0.840 57.238 56.400 -0.004 0.000 0.806 16 E CB 0.109 29.808 29.700 -0.002 0.000 0.750 16 E HN 0.303 nan 8.360 nan 0.000 0.458 17 L N 0.381 121.605 121.223 0.001 0.000 2.529 17 L HA 0.105 4.444 4.340 -0.001 0.000 0.223 17 L C 0.322 177.193 176.870 0.003 0.000 1.113 17 L CA 0.217 55.059 54.840 0.003 0.000 0.861 17 L CB 0.163 42.226 42.059 0.006 0.000 1.012 17 L HN 0.025 nan 8.230 nan 0.000 0.461 18 N N 0.522 119.223 118.700 0.000 0.000 2.726 18 N HA 0.161 4.900 4.740 -0.001 0.000 0.253 18 N C -2.090 173.418 175.510 -0.003 0.000 1.530 18 N CA -0.676 52.375 53.050 0.001 0.000 0.772 18 N CB 1.356 39.845 38.487 0.003 0.000 1.220 18 N HN -0.050 nan 8.380 nan 0.000 0.508 19 P HA -0.049 nan 4.420 nan 0.000 0.222 19 P C 0.278 177.576 177.300 -0.003 0.000 1.147 19 P CA 1.102 64.199 63.100 -0.005 0.000 0.790 19 P CB 0.548 32.247 31.700 -0.002 0.000 0.780 20 D N -0.987 119.414 120.400 0.003 0.000 2.340 20 D HA 0.120 4.759 4.640 -0.001 0.000 0.220 20 D C 1.028 177.335 176.300 0.011 0.000 1.039 20 D CA 0.402 54.408 54.000 0.010 0.000 0.866 20 D CB -0.150 40.659 40.800 0.015 0.000 0.913 20 D HN 0.277 nan 8.370 nan 0.000 0.523 21 M N 0.257 119.858 119.600 0.002 0.000 2.274 21 M HA 0.152 4.632 4.480 -0.001 0.000 0.344 21 M C -0.141 176.139 176.300 -0.034 0.000 1.161 21 M CA -0.470 54.829 55.300 -0.002 0.000 1.126 21 M CB 1.240 33.838 32.600 -0.003 0.000 1.522 21 M HN -0.329 nan 8.290 nan 0.000 0.461 22 D N 2.966 123.340 120.400 -0.043 0.000 2.485 22 D HA 0.417 5.057 4.640 -0.001 0.000 0.221 22 D C -1.203 174.928 176.300 -0.282 0.000 1.112 22 D CA -0.177 53.745 54.000 -0.129 0.000 0.911 22 D CB 0.167 40.966 40.800 -0.002 0.000 1.019 22 D HN 0.361 nan 8.370 nan 0.000 0.516 23 I N 4.366 124.729 120.570 -0.344 0.000 2.331 23 I HA 0.286 4.455 4.170 -0.001 0.000 0.292 23 I C 0.256 176.105 176.117 -0.447 0.000 0.998 23 I CA -0.525 60.602 61.300 -0.290 0.000 1.267 23 I CB 0.913 38.838 38.000 -0.126 0.000 1.386 23 I HN 0.335 nan 8.210 nan 0.000 0.476 24 H N 6.400 125.444 119.070 -0.043 0.000 2.865 24 H HA 0.582 5.138 4.556 -0.001 0.000 0.372 24 H C -0.803 174.495 175.328 -0.049 0.000 1.173 24 H CA -0.741 55.272 56.048 -0.059 0.000 1.147 24 H CB 2.657 32.337 29.762 -0.137 0.000 1.805 24 H HN 0.378 nan 8.280 nan 0.000 0.553 25 I N 1.732 122.383 120.570 0.134 0.000 2.464 25 I HA 0.137 4.306 4.170 -0.001 0.000 0.277 25 I C 0.086 176.232 176.117 0.049 0.000 1.040 25 I CA -0.154 61.196 61.300 0.083 0.000 1.153 25 I CB 1.187 39.246 38.000 0.099 0.000 1.274 25 I HN 0.249 nan 8.210 nan 0.000 0.469 26 S N 2.754 118.450 115.700 -0.006 0.000 2.648 26 S HA 0.415 4.884 4.470 -0.001 0.000 0.305 26 S C 0.929 175.529 174.600 -0.000 0.000 1.094 26 S CA -0.308 57.857 58.200 -0.058 0.000 0.983 26 S CB 1.738 64.795 63.200 -0.239 0.000 1.101 26 S HN 0.617 nan 8.310 nan 0.000 0.514 27 S N 1.304 117.009 115.700 0.007 0.000 2.575 27 S HA 0.198 4.668 4.470 -0.001 0.000 0.215 27 S C 0.361 174.971 174.600 0.016 0.000 0.966 27 S CA -0.255 57.964 58.200 0.032 0.000 0.911 27 S CB -0.361 62.859 63.200 0.033 0.000 0.780 27 S HN 0.632 nan 8.310 nan 0.000 0.514 28 T N 3.284 117.841 114.554 0.005 0.000 2.845 28 T HA 0.269 4.618 4.350 -0.001 0.000 0.288 28 T C -0.558 174.120 174.700 -0.037 0.000 0.980 28 T CA -0.448 61.668 62.100 0.028 0.000 1.071 28 T CB 1.099 70.067 68.868 0.167 0.000 0.941 28 T HN 0.230 nan 8.240 nan 0.000 0.487 29 D N 1.849 122.218 120.400 -0.052 0.000 2.450 29 D HA 0.118 4.758 4.640 -0.001 0.000 0.247 29 D C 1.117 177.373 176.300 -0.073 0.000 1.162 29 D CA -0.355 53.574 54.000 -0.118 0.000 0.879 29 D CB 0.963 41.700 40.800 -0.106 0.000 1.163 29 D HN 0.590 nan 8.370 nan 0.000 0.472 30 A N 4.700 127.448 122.820 -0.121 0.000 2.234 30 A HA -0.174 4.146 4.320 -0.001 0.000 0.216 30 A C 1.965 179.525 177.584 -0.040 0.000 1.167 30 A CA 1.207 53.201 52.037 -0.072 0.000 0.698 30 A CB -0.342 18.602 19.000 -0.093 0.000 0.779 30 A HN 0.684 nan 8.150 nan 0.000 0.475 31 K N -0.182 120.179 120.400 -0.065 0.000 2.217 31 K HA -0.048 4.271 4.320 -0.001 0.000 0.202 31 K C 1.381 177.959 176.600 -0.037 0.000 1.051 31 K CA 1.644 57.888 56.287 -0.071 0.000 0.952 31 K CB -0.020 32.427 32.500 -0.088 0.000 0.736 31 K HN 0.490 nan 8.250 nan 0.000 0.453 32 V N -2.775 117.133 119.914 -0.010 0.000 3.562 32 V HA 0.176 4.295 4.120 -0.001 0.000 0.270 32 V C 0.423 176.514 176.094 -0.005 0.000 1.418 32 V CA -0.694 61.602 62.300 -0.007 0.000 1.033 32 V CB -0.847 30.967 31.823 -0.015 0.000 0.820 32 V HN 0.141 nan 8.190 nan 0.000 0.441 33 Y N 2.631 122.867 120.300 -0.108 0.000 2.802 33 Y HA 0.296 4.846 4.550 -0.001 0.000 0.333 33 Y C 0.236 176.006 175.900 -0.217 0.000 1.244 33 Y CA 0.049 58.066 58.100 -0.138 0.000 1.558 33 Y CB 0.077 38.460 38.460 -0.128 0.000 1.233 33 Y HN 0.279 nan 8.280 nan 0.000 0.547 34 I N 10.136 130.235 120.570 -0.786 0.000 2.307 34 I HA 0.253 4.422 4.170 -0.001 0.000 0.289 34 I C -2.077 173.448 176.117 -0.986 0.000 1.021 34 I CA -2.117 58.725 61.300 -0.762 0.000 1.224 34 I CB 0.808 38.570 38.000 -0.397 0.000 1.376 34 I HN 0.544 nan 8.210 nan 0.000 0.470 35 P HA 0.172 nan 4.420 nan 0.000 0.274 35 P C -0.465 176.681 177.300 -0.258 0.000 1.231 35 P CA -0.264 62.559 63.100 -0.463 0.000 0.790 35 P CB 0.688 32.203 31.700 -0.308 0.000 0.951 36 T N -1.402 113.102 114.554 -0.084 0.000 2.856 36 T HA 0.736 5.085 4.350 -0.001 0.000 0.283 36 T C 0.100 174.839 174.700 0.065 0.000 1.008 36 T CA -0.120 61.981 62.100 0.002 0.000 0.997 36 T CB 1.255 70.113 68.868 -0.018 0.000 0.992 36 T HN 0.817 nan 8.240 nan 0.000 0.454 37 G N 1.892 110.744 108.800 0.087 0.000 2.661 37 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.685 37 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.685 37 G C 0.029 175.001 174.900 0.121 0.000 1.298 37 G CA -0.223 44.932 45.100 0.092 0.000 0.855 37 G HN 0.690 nan 8.290 nan 0.000 0.560 38 Q N -0.253 119.606 119.800 0.099 0.000 2.396 38 Q HA 0.095 4.435 4.340 -0.001 0.000 0.209 38 Q C 1.542 177.605 176.000 0.105 0.000 0.906 38 Q CA 0.590 56.454 55.803 0.101 0.000 0.927 38 Q CB 0.231 29.010 28.738 0.068 0.000 1.069 38 Q HN 0.729 nan 8.270 nan 0.000 0.523 39 Q N 0.733 120.590 119.800 0.094 0.000 2.428 39 Q HA 0.075 4.415 4.340 -0.001 0.000 0.276 39 Q C -0.267 175.797 176.000 0.106 0.000 1.059 39 Q CA -0.031 55.822 55.803 0.083 0.000 0.923 39 Q CB 0.880 29.657 28.738 0.065 0.000 1.283 39 Q HN -0.037 nan 8.270 nan 0.000 0.447 40 V N 2.386 122.353 119.914 0.088 0.000 2.585 40 V HA 0.031 4.150 4.120 -0.001 0.000 0.296 40 V C 0.209 176.357 176.094 0.089 0.000 1.035 40 V CA 0.341 62.701 62.300 0.099 0.000 1.084 40 V CB 0.961 32.828 31.823 0.073 0.000 0.953 40 V HN 0.733 nan 8.190 nan 0.000 0.483 41 T N 4.981 119.604 114.554 0.114 0.000 2.824 41 T HA 0.594 4.943 4.350 -0.001 0.000 0.280 41 T C -0.408 174.336 174.700 0.073 0.000 0.995 41 T CA -0.381 61.783 62.100 0.106 0.000 1.009 41 T CB 1.582 70.555 68.868 0.175 0.000 0.955 41 T HN 0.375 nan 8.240 nan 0.000 0.452 42 V N 4.726 124.657 119.914 0.029 0.000 2.483 42 V HA 0.458 4.577 4.120 -0.001 0.000 0.297 42 V C -0.445 175.642 176.094 -0.012 0.000 1.027 42 V CA -0.869 61.439 62.300 0.014 0.000 0.855 42 V CB 1.593 33.421 31.823 0.009 0.000 0.995 42 V HN 0.723 nan 8.190 nan 0.000 0.424 43 L N 5.786 126.992 121.223 -0.028 0.000 2.307 43 L HA 0.617 4.956 4.340 -0.001 0.000 0.284 43 L C -0.551 176.323 176.870 0.007 0.000 1.023 43 L CA -0.451 54.356 54.840 -0.054 0.000 0.810 43 L CB 1.822 43.787 42.059 -0.156 0.000 1.231 43 L HN 0.479 nan 8.230 nan 0.000 0.423 44 I N 2.274 122.865 120.570 0.036 0.000 2.377 44 I HA 0.333 4.503 4.170 -0.001 0.000 0.293 44 I C -0.645 175.552 176.117 0.133 0.000 0.987 44 I CA -0.459 60.884 61.300 0.072 0.000 1.185 44 I CB 1.604 39.638 38.000 0.055 0.000 1.341 44 I HN 0.575 nan 8.210 nan 0.000 0.455 45 H N 5.254 124.337 119.070 0.022 0.000 2.865 45 H HA 0.313 4.869 4.556 -0.001 0.000 0.362 45 H C -1.625 173.751 175.328 0.081 0.000 1.114 45 H CA -0.595 55.474 56.048 0.034 0.000 1.208 45 H CB 1.478 31.239 29.762 -0.003 0.000 1.727 45 H HN 0.449 nan 8.280 nan 0.000 0.534 46 Y N 5.343 125.313 120.300 -0.551 0.000 2.452 46 Y HA 0.241 4.790 4.550 -0.001 0.000 0.348 46 Y C 0.171 175.685 175.900 -0.644 0.000 0.985 46 Y CA -0.616 57.221 58.100 -0.439 0.000 1.214 46 Y CB 0.074 38.356 38.460 -0.295 0.000 1.136 46 Y HN 0.839 nan 8.280 nan 0.000 0.523 47 C N 3.728 122.638 119.300 -0.650 0.000 2.475 47 C HA 0.512 4.971 4.460 -0.001 0.000 0.279 47 C C 1.254 175.844 174.990 -0.668 0.000 1.322 47 C CA 0.957 59.704 59.018 -0.452 0.000 1.734 47 C CB -1.234 26.405 27.740 -0.169 0.000 2.005 47 C HN 1.156 nan 8.230 nan 0.000 0.495 48 G N -0.967 107.159 108.800 -1.123 0.000 2.369 48 G HA2 0.376 4.335 3.960 -0.001 0.000 0.295 48 G HA3 0.376 4.335 3.960 -0.001 0.000 0.295 48 G C -1.371 173.241 174.900 -0.479 0.000 1.298 48 G CA -0.191 44.388 45.100 -0.868 0.000 0.940 48 G HN 0.223 nan 8.290 nan 0.000 0.536 49 S N -1.823 113.718 115.700 -0.266 0.000 2.595 49 S HA 0.817 5.286 4.470 -0.001 0.000 0.281 49 S C -0.723 173.643 174.600 -0.390 0.000 1.117 49 S CA -0.635 57.371 58.200 -0.323 0.000 0.873 49 S CB 2.136 65.054 63.200 -0.470 0.000 1.108 49 S HN 1.164 nan 8.310 nan 0.000 0.477 50 V N 2.254 121.904 119.914 -0.440 0.000 2.540 50 V HA 0.567 4.686 4.120 -0.001 0.000 0.302 50 V C -1.539 174.300 176.094 -0.426 0.000 1.035 50 V CA -0.574 61.546 62.300 -0.299 0.000 0.873 50 V CB 1.162 32.909 31.823 -0.126 0.000 0.992 50 V HN 0.801 nan 8.190 nan 0.000 0.428 51 F N 2.931 122.862 119.950 -0.031 0.000 2.426 51 F HA 0.753 5.280 4.527 -0.001 0.000 0.348 51 F C 0.701 176.495 175.800 -0.011 0.000 1.124 51 F CA -0.556 57.428 58.000 -0.027 0.000 1.008 51 F CB 1.505 40.466 39.000 -0.066 0.000 1.139 51 F HN 0.572 nan 8.300 nan 0.000 0.452 52 A N 2.861 125.774 122.820 0.156 0.000 2.366 52 A HA 0.334 4.654 4.320 -0.001 0.000 0.249 52 A C 0.184 177.834 177.584 0.110 0.000 1.084 52 A CA -0.579 51.519 52.037 0.102 0.000 0.794 52 A CB 0.210 19.251 19.000 0.068 0.000 1.034 52 A HN 0.805 nan 8.150 nan 0.000 0.491 53 E N 0.889 121.134 120.200 0.075 0.000 2.404 53 E HA 0.206 4.556 4.350 -0.001 0.000 0.261 53 E C -2.255 174.383 176.600 0.062 0.000 1.074 53 E CA -1.299 55.138 56.400 0.061 0.000 0.917 53 E CB -0.087 29.638 29.700 0.042 0.000 0.965 53 E HN 0.370 nan 8.360 nan 0.000 0.433 54 P HA -0.058 nan 4.420 nan 0.000 0.262 54 P C -0.858 176.466 177.300 0.039 0.000 1.199 54 P CA 0.446 63.578 63.100 0.053 0.000 0.763 54 P CB 0.287 32.014 31.700 0.045 0.000 0.790 55 E N 3.616 123.839 120.200 0.038 0.000 1.800 55 E HA -0.056 4.294 4.350 -0.001 0.000 0.262 55 E C -0.054 176.559 176.600 0.023 0.000 1.219 55 E CA -0.023 56.395 56.400 0.029 0.000 1.051 55 E CB -1.008 28.709 29.700 0.028 0.000 1.074 55 E HN 0.332 nan 8.360 nan 0.000 0.433 56 N N 1.404 120.116 118.700 0.021 0.000 2.708 56 N HA -0.182 4.558 4.740 -0.001 0.000 0.251 56 N C -0.926 174.592 175.510 0.014 0.000 1.017 56 N CA 1.634 54.693 53.050 0.016 0.000 0.742 56 N CB -1.422 37.074 38.487 0.014 0.000 0.943 56 N HN 0.461 nan 8.380 nan 0.000 0.539 57 T N -3.760 110.803 114.554 0.015 0.000 2.893 57 T HA 0.517 4.866 4.350 -0.001 0.000 0.291 57 T C 0.062 174.769 174.700 0.011 0.000 1.028 57 T CA -1.055 61.053 62.100 0.012 0.000 0.995 57 T CB 2.109 70.985 68.868 0.013 0.000 1.051 57 T HN 0.074 nan 8.240 nan 0.000 0.470 58 D N 0.335 120.739 120.400 0.007 0.000 2.881 58 D HA 0.459 5.098 4.640 -0.001 0.000 0.240 58 D C -0.067 176.234 176.300 0.003 0.000 1.249 58 D CA -0.653 53.350 54.000 0.005 0.000 0.839 58 D CB -0.495 40.307 40.800 0.003 0.000 1.042 58 D HN 0.823 nan 8.370 nan 0.000 0.475 59 A N -0.233 122.590 122.820 0.005 0.000 2.459 59 A HA 0.535 4.854 4.320 -0.001 0.000 0.296 59 A C -0.258 177.333 177.584 0.011 0.000 1.039 59 A CA -0.867 51.171 52.037 0.001 0.000 0.698 59 A CB 1.196 20.193 19.000 -0.006 0.000 1.261 59 A HN 0.039 nan 8.150 nan 0.000 0.405 60 T N 2.341 116.904 114.554 0.015 0.000 2.848 60 T HA 0.434 4.784 4.350 -0.001 0.000 0.283 60 T C -0.304 174.425 174.700 0.048 0.000 0.919 60 T CA 0.191 62.318 62.100 0.044 0.000 1.071 60 T CB -0.551 68.355 68.868 0.063 0.000 0.912 60 T HN 0.520 nan 8.240 nan 0.000 0.570 61 V N 4.742 124.692 119.914 0.061 0.000 2.525 61 V HA 0.416 4.535 4.120 -0.001 0.000 0.299 61 V C -0.451 175.717 176.094 0.125 0.000 1.034 61 V CA -0.886 61.451 62.300 0.063 0.000 0.863 61 V CB 1.930 33.764 31.823 0.018 0.000 0.999 61 V HN 0.737 nan 8.190 nan 0.000 0.423 62 Q N 3.628 123.559 119.800 0.218 0.000 2.323 62 Q HA 0.487 4.826 4.340 -0.001 0.000 0.271 62 Q C -1.050 175.099 176.000 0.249 0.000 1.048 62 Q CA -0.838 55.105 55.803 0.234 0.000 0.792 62 Q CB 3.140 32.039 28.738 0.268 0.000 1.280 62 Q HN 0.553 nan 8.270 nan 0.000 0.441 63 K N 2.202 122.699 120.400 0.161 0.000 2.412 63 K HA 0.055 4.375 4.320 -0.001 0.000 0.281 63 K C -0.391 176.271 176.600 0.102 0.000 1.027 63 K CA 0.166 56.517 56.287 0.107 0.000 0.989 63 K CB 0.783 33.314 32.500 0.051 0.000 0.935 63 K HN 0.495 nan 8.250 nan 0.000 0.475 64 Q N 3.541 123.368 119.800 0.045 0.000 2.331 64 Q HA 0.287 4.626 4.340 -0.001 0.000 0.267 64 Q C -1.663 174.240 176.000 -0.161 0.000 1.006 64 Q CA -0.900 54.831 55.803 -0.120 0.000 0.818 64 Q CB 1.191 29.898 28.738 -0.053 0.000 1.276 64 Q HN 0.356 nan 8.270 nan 0.000 0.450 65 L N 6.011 127.099 121.223 -0.225 0.000 2.294 65 L HA 0.518 4.857 4.340 -0.001 0.000 0.283 65 L C -1.375 175.389 176.870 -0.177 0.000 1.015 65 L CA -0.205 54.536 54.840 -0.165 0.000 0.831 65 L CB 1.194 43.182 42.059 -0.118 0.000 1.217 65 L HN 0.661 nan 8.230 nan 0.000 0.420 66 I N 5.298 125.800 120.570 -0.112 0.000 2.331 66 I HA 0.415 4.584 4.170 -0.001 0.000 0.292 66 I C 0.180 176.289 176.117 -0.012 0.000 0.998 66 I CA -0.365 60.920 61.300 -0.026 0.000 1.267 66 I CB 0.773 38.786 38.000 0.020 0.000 1.386 66 I HN 0.486 nan 8.210 nan 0.000 0.476 67 R N 7.006 127.483 120.500 -0.038 0.000 2.393 67 R HA 0.749 5.088 4.340 -0.001 0.000 0.310 67 R C -0.988 175.299 176.300 -0.022 0.000 0.968 67 R CA -0.692 55.379 56.100 -0.048 0.000 0.867 67 R CB 1.822 32.068 30.300 -0.090 0.000 1.124 67 R HN 0.546 nan 8.270 nan 0.000 0.450 68 I N 1.454 122.039 120.570 0.026 0.000 2.569 68 I HA 0.192 4.362 4.170 -0.001 0.000 0.290 68 I C -0.312 175.841 176.117 0.060 0.000 1.088 68 I CA -0.592 60.741 61.300 0.056 0.000 1.047 68 I CB 2.449 40.493 38.000 0.074 0.000 1.237 68 I HN 0.656 nan 8.210 nan 0.000 0.421 69 S N 4.428 120.180 115.700 0.086 0.000 2.537 69 S HA 0.903 5.372 4.470 -0.001 0.000 0.301 69 S C -0.590 174.060 174.600 0.083 0.000 1.092 69 S CA -0.701 57.550 58.200 0.086 0.000 1.048 69 S CB 2.215 65.471 63.200 0.094 0.000 1.053 69 S HN 0.722 nan 8.310 nan 0.000 0.501 70 A N 2.119 124.978 122.820 0.066 0.000 2.332 70 A HA 0.697 5.016 4.320 -0.001 0.000 0.300 70 A C -0.273 177.344 177.584 0.055 0.000 1.153 70 A CA -0.701 51.369 52.037 0.056 0.000 0.764 70 A CB 0.888 19.918 19.000 0.051 0.000 1.174 70 A HN 0.772 nan 8.150 nan 0.000 0.467 71 T N 2.316 116.895 114.554 0.042 0.000 2.770 71 T HA 0.436 4.785 4.350 -0.001 0.000 0.283 71 T C -0.064 174.672 174.700 0.059 0.000 0.988 71 T CA -0.289 61.839 62.100 0.046 0.000 0.957 71 T CB 1.163 70.036 68.868 0.008 0.000 0.930 71 T HN 0.412 nan 8.240 nan 0.000 0.443 72 V N 5.280 125.255 119.914 0.101 0.000 2.583 72 V HA 0.387 4.506 4.120 -0.001 0.000 0.287 72 V C 0.095 176.275 176.094 0.143 0.000 1.051 72 V CA -0.304 62.068 62.300 0.120 0.000 1.010 72 V CB 0.689 32.596 31.823 0.140 0.000 0.988 72 V HN 0.764 nan 8.190 nan 0.000 0.478 73 I N 5.830 126.489 120.570 0.147 0.000 2.493 73 I HA 0.508 4.677 4.170 -0.001 0.000 0.279 73 I C -0.950 175.335 176.117 0.280 0.000 1.045 73 I CA -0.402 61.010 61.300 0.185 0.000 1.106 73 I CB 1.605 39.675 38.000 0.117 0.000 1.216 73 I HN 0.270 nan 8.210 nan 0.000 0.459 74 V N 6.627 126.746 119.914 0.340 0.000 2.888 74 V HA 0.335 4.454 4.120 -0.001 0.000 0.309 74 V C -1.935 174.306 176.094 0.244 0.000 1.114 74 V CA -1.374 61.117 62.300 0.319 0.000 0.940 74 V CB 2.198 34.137 31.823 0.193 0.000 1.021 74 V HN 0.350 nan 8.190 nan 0.000 0.426 75 P HA -0.117 nan 4.420 nan 0.000 0.215 75 P C 0.154 177.428 177.300 -0.042 0.000 1.157 75 P CA 1.292 64.285 63.100 -0.179 0.000 0.874 75 P CB 0.201 31.742 31.700 -0.265 0.000 0.790 76 Q N -0.918 118.889 119.800 0.013 0.000 2.235 76 Q HA 0.143 4.482 4.340 -0.001 0.000 0.250 76 Q C 1.117 177.164 176.000 0.079 0.000 0.909 76 Q CA -0.486 55.336 55.803 0.031 0.000 0.910 76 Q CB 1.260 30.011 28.738 0.021 0.000 1.223 76 Q HN -0.009 nan 8.270 nan 0.000 0.432 77 I N 2.776 123.396 120.570 0.084 0.000 2.208 77 I HA -0.322 3.848 4.170 -0.001 0.000 0.245 77 I C 1.998 178.166 176.117 0.085 0.000 1.097 77 I CA 2.142 63.518 61.300 0.126 0.000 1.363 77 I CB -0.264 37.797 38.000 0.102 0.000 1.051 77 I HN 0.725 nan 8.210 nan 0.000 0.413 78 S N -0.567 115.158 115.700 0.043 0.000 2.402 78 S HA -0.149 4.321 4.470 -0.001 0.000 0.229 78 S C 1.792 176.402 174.600 0.016 0.000 1.021 78 S CA 1.149 59.359 58.200 0.016 0.000 0.974 78 S CB -0.675 62.530 63.200 0.008 0.000 0.800 78 S HN 0.470 nan 8.310 nan 0.000 0.484 79 D N 2.369 122.791 120.400 0.037 0.000 2.144 79 D HA 0.133 4.772 4.640 -0.001 0.000 0.200 79 D C 2.278 178.611 176.300 0.054 0.000 0.978 79 D CA 1.336 55.361 54.000 0.042 0.000 0.833 79 D CB -0.645 40.186 40.800 0.051 0.000 0.961 79 D HN 0.539 nan 8.370 nan 0.000 0.470 80 A N 0.720 123.593 122.820 0.088 0.000 1.902 80 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 80 A C 2.354 179.940 177.584 0.003 0.000 1.181 80 A CA 0.853 52.962 52.037 0.121 0.000 0.623 80 A CB -0.666 18.498 19.000 0.273 0.000 0.818 80 A HN 0.185 nan 8.150 nan 0.000 0.443 81 I N -0.043 120.478 120.570 -0.081 0.000 2.252 81 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 81 I C 2.060 178.112 176.117 -0.108 0.000 1.102 81 I CA 1.084 62.264 61.300 -0.201 0.000 1.385 81 I CB -0.411 37.475 38.000 -0.190 0.000 1.064 81 I HN 0.289 nan 8.210 nan 0.000 0.414 82 N N 1.147 119.818 118.700 -0.050 0.000 2.166 82 N HA -0.119 4.621 4.740 -0.001 0.000 0.186 82 N C 1.827 177.328 175.510 -0.015 0.000 1.019 82 N CA 1.577 54.610 53.050 -0.027 0.000 0.856 82 N CB -0.314 38.168 38.487 -0.009 0.000 0.993 82 N HN 0.342 nan 8.380 nan 0.000 0.426 83 A N 0.330 123.150 122.820 -0.000 0.000 2.014 83 A HA -0.002 4.317 4.320 -0.001 0.000 0.218 83 A C 2.162 179.752 177.584 0.010 0.000 1.163 83 A CA 0.559 52.606 52.037 0.017 0.000 0.652 83 A CB -0.391 18.635 19.000 0.043 0.000 0.808 83 A HN 0.181 nan 8.150 nan 0.000 0.449 84 L N -0.028 121.186 121.223 -0.015 0.000 2.056 84 L HA -0.103 4.236 4.340 -0.001 0.000 0.207 84 L C 1.544 178.402 176.870 -0.020 0.000 1.078 84 L CA 2.123 56.951 54.840 -0.020 0.000 0.749 84 L CB -0.523 41.480 42.059 -0.094 0.000 0.901 84 L HN 0.289 nan 8.230 nan 0.000 0.433 85 D N -0.853 119.527 120.400 -0.032 0.000 2.117 85 D HA -0.139 4.501 4.640 -0.001 0.000 0.197 85 D C 2.279 178.575 176.300 -0.006 0.000 0.987 85 D CA 0.823 54.810 54.000 -0.022 0.000 0.829 85 D CB -0.069 40.715 40.800 -0.027 0.000 0.961 85 D HN 0.202 nan 8.370 nan 0.000 0.460 86 R N 0.186 120.685 120.500 -0.001 0.000 2.092 86 R HA -0.004 4.335 4.340 -0.001 0.000 0.231 86 R C 2.475 178.782 176.300 0.012 0.000 1.119 86 R CA 0.325 56.429 56.100 0.006 0.000 0.970 86 R CB -0.654 29.651 30.300 0.008 0.000 0.864 86 R HN 0.314 nan 8.270 nan 0.000 0.440 87 L N 0.347 121.580 121.223 0.016 0.000 1.994 87 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 87 L C 2.874 179.758 176.870 0.024 0.000 1.071 87 L CA 1.717 56.571 54.840 0.023 0.000 0.745 87 L CB -0.632 41.446 42.059 0.031 0.000 0.892 87 L HN 0.196 nan 8.230 nan 0.000 0.431 88 R N 0.688 121.201 120.500 0.021 0.000 2.091 88 R HA -0.232 4.108 4.340 -0.001 0.000 0.238 88 R C 2.390 178.702 176.300 0.020 0.000 1.136 88 R CA 1.905 58.018 56.100 0.022 0.000 0.959 88 R CB -0.335 29.974 30.300 0.015 0.000 0.856 88 R HN 0.199 nan 8.270 nan 0.000 0.437 89 R N 0.003 120.511 120.500 0.013 0.000 2.115 89 R HA -0.006 4.333 4.340 -0.001 0.000 0.230 89 R C 1.937 178.247 176.300 0.017 0.000 1.111 89 R CA 1.691 57.799 56.100 0.012 0.000 0.976 89 R CB 0.067 30.371 30.300 0.007 0.000 0.870 89 R HN 0.281 nan 8.270 nan 0.000 0.445 90 S N 0.284 115.995 115.700 0.018 0.000 2.377 90 S HA 0.004 4.473 4.470 -0.001 0.000 0.223 90 S C 1.719 176.335 174.600 0.026 0.000 1.030 90 S CA 0.743 58.954 58.200 0.019 0.000 0.970 90 S CB 0.079 63.289 63.200 0.017 0.000 0.830 90 S HN 0.260 nan 8.310 nan 0.000 0.473 91 L N 0.787 122.029 121.223 0.032 0.000 2.298 91 L HA 0.245 4.584 4.340 -0.001 0.000 0.209 91 L C 1.474 178.376 176.870 0.054 0.000 1.084 91 L CA -0.048 54.817 54.840 0.041 0.000 0.816 91 L CB -0.757 41.327 42.059 0.043 0.000 0.967 91 L HN 0.273 nan 8.230 nan 0.000 0.460 92 G N -0.227 108.606 108.800 0.056 0.000 2.272 92 G HA2 0.296 4.255 3.960 -0.001 0.000 0.247 92 G HA3 0.296 4.255 3.960 -0.001 0.000 0.247 92 G C 1.105 176.055 174.900 0.082 0.000 1.272 92 G CA 0.379 45.523 45.100 0.073 0.000 0.921 92 G HN 0.475 nan 8.290 nan 0.000 0.495 93 G N 1.586 110.464 108.800 0.130 0.000 2.155 93 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.257 93 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.257 93 G C 0.606 175.560 174.900 0.090 0.000 0.983 93 G CA 0.587 45.768 45.100 0.135 0.000 0.676 93 G HN 1.648 nan 8.290 nan 0.000 0.528 94 I N -2.380 118.231 120.570 0.067 0.000 2.764 94 I HA 0.719 4.888 4.170 -0.001 0.000 0.294 94 I C 0.262 176.397 176.117 0.031 0.000 1.045 94 I CA -1.086 60.239 61.300 0.042 0.000 1.340 94 I CB 0.766 38.785 38.000 0.033 0.000 1.436 94 I HN -0.119 nan 8.210 nan 0.000 0.567 95 E N 4.900 125.111 120.200 0.020 0.000 2.349 95 E HA 0.528 4.877 4.350 -0.001 0.000 0.265 95 E C -0.714 175.884 176.600 -0.003 0.000 1.064 95 E CA -0.405 55.998 56.400 0.005 0.000 0.886 95 E CB 1.690 31.393 29.700 0.005 0.000 1.036 95 E HN 0.528 nan 8.360 nan 0.000 0.413 96 L N 2.683 123.896 121.223 -0.017 0.000 2.381 96 L HA 0.388 4.727 4.340 -0.001 0.000 0.268 96 L C -2.227 174.629 176.870 -0.023 0.000 0.997 96 L CA -2.258 52.570 54.840 -0.021 0.000 0.818 96 L CB 2.152 44.190 42.059 -0.035 0.000 1.310 96 L HN 0.229 nan 8.230 nan 0.000 0.416 97 P HA 0.048 nan 4.420 nan 0.000 0.267 97 P C -0.724 176.561 177.300 -0.024 0.000 1.209 97 P CA 0.255 63.345 63.100 -0.017 0.000 0.763 97 P CB 0.575 32.268 31.700 -0.011 0.000 0.816 98 D N -0.470 119.916 120.400 -0.022 0.000 3.012 98 D HA -0.136 4.503 4.640 -0.001 0.000 0.222 98 D C -0.346 175.937 176.300 -0.029 0.000 1.167 98 D CA 0.700 54.686 54.000 -0.023 0.000 0.854 98 D CB -1.919 38.870 40.800 -0.019 0.000 1.107 98 D HN 0.365 nan 8.370 nan 0.000 0.421 99 C N 0.935 120.211 119.300 -0.040 0.000 2.391 99 C HA 0.291 4.750 4.460 -0.001 0.000 0.339 99 C C 1.508 176.459 174.990 -0.064 0.000 1.205 99 C CA -0.415 58.567 59.018 -0.060 0.000 1.937 99 C CB 1.535 29.229 27.740 -0.077 0.000 2.341 99 C HN 0.278 nan 8.230 nan 0.000 0.516 100 D N 0.379 120.731 120.400 -0.081 0.000 2.340 100 D HA 0.077 4.717 4.640 -0.001 0.000 0.220 100 D C 0.477 176.721 176.300 -0.093 0.000 1.039 100 D CA 0.143 54.099 54.000 -0.073 0.000 0.866 100 D CB 0.078 40.842 40.800 -0.059 0.000 0.913 100 D HN 0.771 nan 8.370 nan 0.000 0.523 101 R N -2.480 117.936 120.500 -0.141 0.000 2.747 101 R HA 0.618 4.957 4.340 -0.001 0.000 0.272 101 R C -3.216 172.986 176.300 -0.163 0.000 1.032 101 R CA -1.673 54.334 56.100 -0.156 0.000 0.896 101 R CB -0.156 29.968 30.300 -0.292 0.000 1.253 101 R HN -0.267 nan 8.270 nan 0.000 0.461 102 P HA 0.072 nan 4.420 nan 0.000 0.273 102 P C -0.903 176.339 177.300 -0.097 0.000 1.250 102 P CA -0.697 62.392 63.100 -0.018 0.000 0.793 102 P CB 0.351 32.131 31.700 0.133 0.000 1.011 103 L N 1.795 123.025 121.223 0.013 0.000 2.410 103 L HA 0.232 4.571 4.340 -0.001 0.000 0.273 103 L C -1.079 175.940 176.870 0.248 0.000 1.152 103 L CA 0.066 54.930 54.840 0.040 0.000 0.855 103 L CB -0.782 41.308 42.059 0.052 0.000 1.129 103 L HN 0.245 nan 8.230 nan 0.000 0.463 104 W N 6.107 127.410 121.300 0.006 0.000 2.573 104 W HA 0.460 5.120 4.660 -0.001 0.000 0.326 104 W C -0.541 175.983 176.519 0.008 0.000 1.049 104 W CA -1.292 56.057 57.345 0.006 0.000 1.220 104 W CB 0.840 30.303 29.460 0.004 0.000 1.373 104 W HN 0.348 nan 8.180 nan 0.000 0.507 105 L N 2.121 123.465 121.223 0.203 0.000 2.397 105 L HA 0.144 4.483 4.340 -0.001 0.000 0.271 105 L C 1.310 178.245 176.870 0.109 0.000 1.148 105 L CA 0.167 55.077 54.840 0.116 0.000 0.825 105 L CB 0.854 42.950 42.059 0.061 0.000 1.117 105 L HN 0.605 nan 8.230 nan 0.000 0.456 106 E N 0.981 121.235 120.200 0.091 0.000 2.279 106 E HA 0.078 4.428 4.350 -0.001 0.000 0.199 106 E C -0.025 176.606 176.600 0.052 0.000 0.893 106 E CA 0.473 56.920 56.400 0.078 0.000 0.978 106 E CB 0.818 30.566 29.700 0.080 0.000 0.964 106 E HN 0.748 nan 8.360 nan 0.000 0.486 107 S N -0.865 114.867 115.700 0.054 0.000 2.611 107 S HA 0.441 4.910 4.470 -0.001 0.000 0.268 107 S C -1.335 173.304 174.600 0.065 0.000 1.156 107 S CA -1.059 57.173 58.200 0.052 0.000 0.817 107 S CB 1.726 64.956 63.200 0.049 0.000 1.122 107 S HN 0.115 nan 8.310 nan 0.000 0.466 108 E N 0.039 120.286 120.200 0.078 0.000 2.248 108 E HA 0.614 4.963 4.350 -0.001 0.000 0.267 108 E C -1.411 175.279 176.600 0.151 0.000 0.877 108 E CA -0.818 55.651 56.400 0.115 0.000 0.759 108 E CB 2.295 32.059 29.700 0.106 0.000 1.182 108 E HN 0.484 nan 8.360 nan 0.000 0.418 109 K N 1.803 122.316 120.400 0.188 0.000 2.498 109 K HA 0.229 4.549 4.320 -0.001 0.000 0.254 109 K C -1.551 175.156 176.600 0.178 0.000 0.933 109 K CA -0.918 55.471 56.287 0.170 0.000 0.806 109 K CB 1.976 34.520 32.500 0.074 0.000 1.301 109 K HN 0.431 nan 8.250 nan 0.000 0.432 110 Y N 3.934 124.209 120.300 -0.043 0.000 2.442 110 Y HA 0.021 4.570 4.550 -0.001 0.000 0.330 110 Y C 0.555 176.293 175.900 -0.269 0.000 1.129 110 Y CA 0.149 57.971 58.100 -0.464 0.000 1.365 110 Y CB 0.464 38.677 38.460 -0.411 0.000 1.233 110 Y HN 0.556 nan 8.280 nan 0.000 0.529 111 I N 3.746 123.735 120.570 -0.968 0.000 2.947 111 I HA 0.326 4.495 4.170 -0.001 0.000 0.263 111 I C 1.167 176.821 176.117 -0.773 0.000 1.130 111 I CA 1.304 62.221 61.300 -0.638 0.000 1.448 111 I CB -0.645 37.142 38.000 -0.354 0.000 1.222 111 I HN 0.793 nan 8.210 nan 0.000 0.453 112 G N 0.447 108.551 108.800 -1.160 0.000 2.327 112 G HA2 0.084 4.044 3.960 -0.001 0.000 0.291 112 G HA3 0.084 4.044 3.960 -0.001 0.000 0.291 112 G C -1.428 173.293 174.900 -0.299 0.000 1.290 112 G CA -0.189 44.525 45.100 -0.642 0.000 0.857 112 G HN 0.007 nan 8.290 nan 0.000 0.520 113 D N -0.472 119.909 120.400 -0.030 0.000 2.673 113 D HA 0.536 5.176 4.640 -0.001 0.000 0.278 113 D C 1.003 177.347 176.300 0.074 0.000 1.393 113 D CA 0.675 54.722 54.000 0.078 0.000 0.805 113 D CB 0.304 41.189 40.800 0.142 0.000 1.110 113 D HN 0.780 nan 8.370 nan 0.000 0.476 114 A N 0.567 123.415 122.820 0.047 0.000 2.540 114 A HA 0.436 4.756 4.320 -0.001 0.000 0.239 114 A C 1.532 179.195 177.584 0.133 0.000 1.061 114 A CA 0.509 52.582 52.037 0.060 0.000 0.758 114 A CB -0.202 18.812 19.000 0.024 0.000 0.991 114 A HN 1.095 nan 8.150 nan 0.000 0.502 115 A N 2.491 125.379 122.820 0.114 0.000 2.826 115 A HA -0.255 4.065 4.320 -0.001 0.000 0.274 115 A C 0.697 178.398 177.584 0.195 0.000 1.443 115 A CA 1.408 53.544 52.037 0.165 0.000 0.833 115 A CB -2.519 16.598 19.000 0.195 0.000 1.023 115 A HN 2.045 nan 8.150 nan 0.000 0.600 116 N N -3.534 115.214 118.700 0.079 0.000 2.747 116 N HA -0.193 4.546 4.740 -0.001 0.000 0.249 116 N C -0.545 174.841 175.510 -0.207 0.000 1.107 116 N CA 1.130 54.143 53.050 -0.062 0.000 0.707 116 N CB -1.291 37.112 38.487 -0.140 0.000 1.054 116 N HN 0.680 nan 8.380 nan 0.000 0.555 117 F N 0.426 120.394 119.950 0.031 0.000 2.477 117 F HA 0.381 4.907 4.527 -0.001 0.000 0.335 117 F C 0.681 176.515 175.800 0.056 0.000 1.130 117 F CA -0.959 57.068 58.000 0.046 0.000 0.948 117 F CB 1.079 40.104 39.000 0.042 0.000 1.154 117 F HN 0.041 nan 8.300 nan 0.000 0.439 118 C N 5.145 124.586 119.300 0.234 0.000 2.585 118 C HA 0.663 5.123 4.460 -0.001 0.000 0.406 118 C C 0.042 175.163 174.990 0.218 0.000 1.312 118 C CA -0.559 58.596 59.018 0.228 0.000 1.924 118 C CB -0.577 27.318 27.740 0.257 0.000 2.578 118 C HN 0.895 nan 8.230 nan 0.000 0.580 119 R N 4.065 124.605 120.500 0.068 0.000 2.513 119 R HA 0.571 4.911 4.340 -0.001 0.000 0.301 119 R C -1.797 174.407 176.300 -0.160 0.000 0.968 119 R CA -0.278 55.816 56.100 -0.010 0.000 0.872 119 R CB 1.564 31.805 30.300 -0.098 0.000 1.177 119 R HN 0.756 nan 8.270 nan 0.000 0.444 120 Y N 0.506 120.831 120.300 0.042 0.000 2.442 120 Y HA 0.626 5.176 4.550 -0.001 0.000 0.344 120 Y C -0.358 175.561 175.900 0.032 0.000 0.976 120 Y CA -0.803 57.333 58.100 0.060 0.000 1.040 120 Y CB 2.573 41.102 38.460 0.115 0.000 1.228 120 Y HN 0.689 nan 8.280 nan 0.000 0.451 121 A N 3.166 126.095 122.820 0.181 0.000 2.337 121 A HA 0.731 5.051 4.320 -0.001 0.000 0.329 121 A C -1.913 175.743 177.584 0.120 0.000 1.146 121 A CA -0.650 51.453 52.037 0.110 0.000 0.800 121 A CB 1.098 20.126 19.000 0.045 0.000 1.220 121 A HN 0.638 nan 8.150 nan 0.000 0.472 122 L N 2.033 123.311 121.223 0.092 0.000 2.287 122 L HA 0.570 4.909 4.340 -0.001 0.000 0.287 122 L C -1.309 175.602 176.870 0.068 0.000 1.022 122 L CA -0.245 54.642 54.840 0.079 0.000 0.814 122 L CB 1.174 43.273 42.059 0.067 0.000 1.217 122 L HN 0.562 nan 8.230 nan 0.000 0.420 123 D N 6.157 126.596 120.400 0.065 0.000 2.198 123 D HA 0.601 5.240 4.640 -0.001 0.000 0.245 123 D C -0.352 175.987 176.300 0.065 0.000 1.079 123 D CA 0.237 54.272 54.000 0.058 0.000 0.854 123 D CB 1.652 42.482 40.800 0.049 0.000 1.148 123 D HN 0.539 nan 8.370 nan 0.000 0.456 124 M N 0.393 120.032 119.600 0.064 0.000 2.658 124 M HA 0.431 4.911 4.480 -0.001 0.000 0.295 124 M C -0.294 176.046 176.300 0.067 0.000 1.248 124 M CA -0.795 54.553 55.300 0.080 0.000 0.843 124 M CB 2.742 35.387 32.600 0.076 0.000 1.749 124 M HN 0.272 nan 8.290 nan 0.000 0.464 125 T N -0.841 113.764 114.554 0.084 0.000 2.893 125 T HA 0.923 5.272 4.350 -0.001 0.000 0.293 125 T C -1.018 173.655 174.700 -0.045 0.000 1.027 125 T CA -0.794 61.323 62.100 0.029 0.000 0.988 125 T CB 1.771 70.665 68.868 0.042 0.000 1.043 125 T HN 0.814 nan 8.240 nan 0.000 0.461 126 A N 1.736 124.505 122.820 -0.085 0.000 2.350 126 A HA 0.923 5.243 4.320 -0.001 0.000 0.318 126 A C -0.078 177.397 177.584 -0.182 0.000 1.132 126 A CA -0.902 51.048 52.037 -0.144 0.000 0.811 126 A CB 1.744 20.693 19.000 -0.086 0.000 1.313 126 A HN 1.226 nan 8.150 nan 0.000 0.454 127 S N -0.502 115.066 115.700 -0.219 0.000 2.547 127 S HA 0.775 5.245 4.470 -0.001 0.000 0.281 127 S C -0.615 173.909 174.600 -0.128 0.000 1.118 127 S CA 0.050 58.133 58.200 -0.195 0.000 0.947 127 S CB 1.685 64.713 63.200 -0.286 0.000 1.053 127 S HN 1.339 nan 8.310 nan 0.000 0.482 128 T N 2.808 117.318 114.554 -0.073 0.000 2.787 128 T HA 0.646 4.995 4.350 -0.001 0.000 0.297 128 T C -2.106 172.611 174.700 0.028 0.000 1.221 128 T CA -0.482 61.604 62.100 -0.024 0.000 1.006 128 T CB 1.293 70.159 68.868 -0.002 0.000 1.328 128 T HN 0.572 nan 8.240 nan 0.000 0.509 129 L N 2.936 124.190 121.223 0.051 0.000 2.316 129 L HA 0.668 5.008 4.340 -0.001 0.000 0.280 129 L C -1.028 175.921 176.870 0.132 0.000 1.006 129 L CA -0.686 54.205 54.840 0.084 0.000 0.836 129 L CB 0.633 42.710 42.059 0.030 0.000 1.221 129 L HN 0.648 nan 8.230 nan 0.000 0.418 130 F N 6.403 126.403 119.950 0.082 0.000 2.438 130 F HA 0.586 5.113 4.527 -0.001 0.000 0.356 130 F C -0.490 175.329 175.800 0.031 0.000 1.099 130 F CA -0.316 57.730 58.000 0.077 0.000 1.185 130 F CB 0.464 39.549 39.000 0.142 0.000 1.115 130 F HN 0.320 nan 8.300 nan 0.000 0.526 131 I N 6.853 126.948 120.570 -0.790 0.000 2.382 131 I HA 0.413 4.583 4.170 -0.001 0.000 0.286 131 I C -0.009 175.562 176.117 -0.910 0.000 1.002 131 I CA -0.954 59.985 61.300 -0.602 0.000 1.135 131 I CB 1.399 39.216 38.000 -0.304 0.000 1.288 131 I HN 0.788 nan 8.210 nan 0.000 0.448 132 A N 6.072 128.518 122.820 -0.623 0.000 2.407 132 A HA 0.276 4.596 4.320 -0.001 0.000 0.248 132 A C 0.226 177.687 177.584 -0.205 0.000 1.082 132 A CA -0.259 51.564 52.037 -0.356 0.000 0.785 132 A CB 0.280 19.261 19.000 -0.033 0.000 1.020 132 A HN 0.734 nan 8.150 nan 0.000 0.489 133 E N 0.920 121.045 120.200 -0.124 0.000 2.383 133 E HA 0.144 4.494 4.350 -0.001 0.000 0.264 133 E C 0.009 176.580 176.600 -0.047 0.000 1.050 133 E CA -0.000 56.353 56.400 -0.078 0.000 0.896 133 E CB 0.621 30.294 29.700 -0.046 0.000 0.982 133 E HN 0.709 nan 8.360 nan 0.000 0.424 134 Q N 0.000 119.774 119.800 -0.043 0.000 2.315 134 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 134 Q CA 0.000 55.786 55.803 -0.029 0.000 1.022 134 Q CB 0.000 28.721 28.738 -0.029 0.000 1.108 134 Q HN 0.000 nan 8.270 nan 0.000 0.481