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 2dxc_1_B DATA FIRST_RESID 3 DATA SEQUENCE SSIREEVHRH LGTVALMQPA LHQQTHAPAP TEITHTLFRA YTRVPHDVGG DATA SEQUENCE EADVPIEYHE KEEEIWELNT FATCECLAWR GVWTAEERRR KQNCDVGQTV DATA SEQUENCE YLGMPYYGRW LLTAARILVD KQFVTLTELH NKIVEMRERV ASGQGLGEYL DATA SEQUENCE PP 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.612 174.600 0.021 0.000 1.055 3 S CA 0.000 58.211 58.200 0.019 0.000 1.107 3 S CB 0.000 63.212 63.200 0.021 0.000 0.593 4 S N 4.211 119.918 115.700 0.012 0.000 2.402 4 S HA -0.031 4.439 4.470 0.000 0.000 0.229 4 S C 1.839 176.441 174.600 0.005 0.000 1.021 4 S CA 1.151 59.357 58.200 0.010 0.000 0.974 4 S CB -0.297 62.906 63.200 0.005 0.000 0.800 4 S HN 0.708 nan 8.310 nan 0.000 0.484 5 I N 1.791 122.358 120.570 -0.005 0.000 2.202 5 I HA -0.057 4.113 4.170 0.000 0.000 0.242 5 I C 2.569 178.667 176.117 -0.031 0.000 1.091 5 I CA 1.167 62.454 61.300 -0.022 0.000 1.368 5 I CB -1.356 36.627 38.000 -0.028 0.000 1.058 5 I HN 0.277 nan 8.210 nan 0.000 0.410 6 R N 1.111 121.603 120.500 -0.013 0.000 2.091 6 R HA -0.161 4.179 4.340 0.000 0.000 0.238 6 R C 2.092 178.414 176.300 0.038 0.000 1.136 6 R CA 1.121 57.211 56.100 -0.017 0.000 0.959 6 R CB -0.738 29.601 30.300 0.066 0.000 0.856 6 R HN 0.516 nan 8.270 nan 0.000 0.437 7 E N 0.385 120.631 120.200 0.077 0.000 2.085 7 E HA -0.213 4.137 4.350 0.000 0.000 0.194 7 E C 1.924 178.565 176.600 0.067 0.000 0.994 7 E CA 1.216 57.676 56.400 0.099 0.000 0.801 7 E CB -0.053 29.683 29.700 0.060 0.000 0.743 7 E HN 0.444 nan 8.360 nan 0.000 0.453 8 E N 0.325 120.538 120.200 0.022 0.000 2.106 8 E HA -0.150 4.200 4.350 0.000 0.000 0.192 8 E C 2.049 178.653 176.600 0.005 0.000 0.984 8 E CA 0.715 57.124 56.400 0.015 0.000 0.806 8 E CB 0.236 29.931 29.700 -0.008 0.000 0.750 8 E HN 0.036 nan 8.360 nan 0.000 0.458 9 V N 1.167 121.038 119.914 -0.072 0.000 2.295 9 V HA -0.259 3.861 4.120 0.000 0.000 0.246 9 V C 2.216 178.244 176.094 -0.109 0.000 1.049 9 V CA 2.005 64.221 62.300 -0.140 0.000 1.024 9 V CB -0.611 31.040 31.823 -0.288 0.000 0.648 9 V HN 0.441 nan 8.190 nan 0.000 0.447 10 H N -0.223 118.875 119.070 0.047 0.000 2.423 10 H HA -0.101 4.455 4.556 -0.000 0.000 0.297 10 H C 2.447 177.798 175.328 0.039 0.000 1.075 10 H CA 1.844 57.914 56.048 0.037 0.000 1.342 10 H CB -0.121 29.651 29.762 0.016 0.000 1.395 10 H HN 0.344 nan 8.280 nan 0.000 0.530 11 R N 0.176 120.761 120.500 0.142 0.000 2.092 11 R HA -0.152 4.188 4.340 0.000 0.000 0.231 11 R C 2.259 178.611 176.300 0.087 0.000 1.119 11 R CA 1.477 57.633 56.100 0.093 0.000 0.970 11 R CB -0.211 30.133 30.300 0.073 0.000 0.864 11 R HN 0.329 nan 8.270 nan 0.000 0.440 12 H N 0.219 119.292 119.070 0.005 0.000 2.293 12 H HA -0.042 4.514 4.556 -0.000 0.000 0.300 12 H C 1.816 177.144 175.328 0.000 0.000 1.082 12 H CA 2.187 58.231 56.048 -0.006 0.000 1.308 12 H CB -0.200 29.547 29.762 -0.025 0.000 1.375 12 H HN 0.172 nan 8.280 nan 0.000 0.495 13 L N -0.505 120.747 121.223 0.048 0.000 2.127 13 L HA -0.127 4.213 4.340 0.000 0.000 0.211 13 L C 2.683 179.529 176.870 -0.040 0.000 1.089 13 L CA 1.200 56.036 54.840 -0.005 0.000 0.757 13 L CB -0.568 41.537 42.059 0.077 0.000 0.899 13 L HN 0.526 nan 8.230 nan 0.000 0.434 14 G N -1.435 107.358 108.800 -0.012 0.000 2.453 14 G HA2 -0.137 3.823 3.960 0.000 0.000 0.215 14 G HA3 -0.137 3.823 3.960 0.000 0.000 0.215 14 G C 1.571 176.440 174.900 -0.051 0.000 1.147 14 G CA 0.832 45.921 45.100 -0.018 0.000 0.802 14 G HN 0.245 nan 8.290 nan 0.000 0.535 15 T N 1.380 115.886 114.554 -0.080 0.000 2.812 15 T HA -0.113 4.237 4.350 0.000 0.000 0.264 15 T C 2.694 177.316 174.700 -0.129 0.000 1.042 15 T CA 1.527 63.572 62.100 -0.091 0.000 1.140 15 T CB -0.329 68.491 68.868 -0.081 0.000 0.870 15 T HN 0.287 nan 8.240 nan 0.000 0.445 16 V N 0.895 120.677 119.914 -0.220 0.000 2.720 16 V HA 0.007 4.127 4.120 0.000 0.000 0.256 16 V C 2.597 178.630 176.094 -0.102 0.000 1.082 16 V CA 1.296 63.481 62.300 -0.191 0.000 1.101 16 V CB -1.580 30.084 31.823 -0.265 0.000 0.693 16 V HN 0.414 nan 8.190 nan 0.000 0.479 17 A N 0.832 123.604 122.820 -0.081 0.000 2.019 17 A HA -0.004 4.316 4.320 0.000 0.000 0.219 17 A C 2.178 179.739 177.584 -0.039 0.000 1.164 17 A CA 1.963 53.971 52.037 -0.047 0.000 0.644 17 A CB -0.630 18.349 19.000 -0.035 0.000 0.805 17 A HN 0.614 nan 8.150 nan 0.000 0.449 18 L N -1.393 119.803 121.223 -0.044 0.000 2.201 18 L HA -0.090 4.250 4.340 0.000 0.000 0.212 18 L C 2.170 179.017 176.870 -0.039 0.000 1.105 18 L CA 1.012 55.830 54.840 -0.037 0.000 0.775 18 L CB -0.387 41.651 42.059 -0.036 0.000 0.913 18 L HN 0.416 nan 8.230 nan 0.000 0.440 19 M N -0.902 118.672 119.600 -0.042 0.000 2.431 19 M HA 0.064 4.544 4.480 0.000 0.000 0.237 19 M C 0.467 176.751 176.300 -0.027 0.000 1.130 19 M CA -0.208 55.071 55.300 -0.036 0.000 1.002 19 M CB 0.054 32.632 32.600 -0.037 0.000 1.524 19 M HN 0.013 nan 8.290 nan 0.000 0.482 20 Q N 3.172 122.957 119.800 -0.025 0.000 2.262 20 Q HA 0.095 4.435 4.340 0.000 0.000 0.298 20 Q C -2.272 173.724 176.000 -0.006 0.000 1.083 20 Q CA -0.643 55.152 55.803 -0.014 0.000 0.962 20 Q CB 0.121 28.853 28.738 -0.009 0.000 1.104 20 Q HN 0.070 nan 8.270 nan 0.000 0.376 21 P HA 0.349 nan 4.420 nan 0.000 0.269 21 P C -1.525 175.786 177.300 0.017 0.000 1.209 21 P CA 0.060 63.163 63.100 0.006 0.000 0.776 21 P CB 1.103 32.808 31.700 0.008 0.000 0.876 22 A N 1.931 124.769 122.820 0.029 0.000 2.601 22 A HA 0.557 4.877 4.320 0.000 0.000 0.291 22 A C -1.649 175.976 177.584 0.068 0.000 1.075 22 A CA -0.666 51.401 52.037 0.049 0.000 0.671 22 A CB 0.803 19.843 19.000 0.067 0.000 1.277 22 A HN 0.413 nan 8.150 nan 0.000 0.417 23 L N 2.140 123.405 121.223 0.069 0.000 2.272 23 L HA 0.325 4.665 4.340 0.000 0.000 0.284 23 L C -0.372 176.557 176.870 0.098 0.000 1.045 23 L CA -0.395 54.487 54.840 0.071 0.000 0.842 23 L CB 0.561 42.645 42.059 0.042 0.000 1.224 23 L HN 0.820 nan 8.230 nan 0.000 0.430 24 H N 3.746 122.827 119.070 0.018 0.000 2.820 24 H HA 0.154 4.710 4.556 0.000 0.000 0.278 24 H C -0.306 175.040 175.328 0.029 0.000 1.142 24 H CA -0.016 56.044 56.048 0.021 0.000 1.346 24 H CB 0.709 30.483 29.762 0.021 0.000 1.438 24 H HN 0.489 nan 8.280 nan 0.000 0.473 25 Q N 5.094 124.767 119.800 -0.212 0.000 2.430 25 Q HA 0.182 4.522 4.340 0.000 0.000 0.245 25 Q C -0.647 175.228 176.000 -0.209 0.000 1.021 25 Q CA -0.795 54.930 55.803 -0.130 0.000 0.867 25 Q CB 0.582 29.285 28.738 -0.058 0.000 1.210 25 Q HN 0.740 nan 8.270 nan 0.000 0.487 26 Q N 1.634 121.357 119.800 -0.128 0.000 2.364 26 Q HA 0.103 4.443 4.340 0.000 0.000 0.267 26 Q C -0.293 175.636 176.000 -0.118 0.000 0.999 26 Q CA 0.455 56.181 55.803 -0.129 0.000 0.886 26 Q CB 0.811 29.595 28.738 0.077 0.000 1.243 26 Q HN 0.576 nan 8.270 nan 0.000 0.415 27 T N -0.496 113.908 114.554 -0.251 0.000 2.772 27 T HA 0.425 4.775 4.350 0.000 0.000 0.288 27 T C -0.790 173.702 174.700 -0.347 0.000 0.994 27 T CA -0.908 61.090 62.100 -0.170 0.000 0.951 27 T CB 0.537 69.362 68.868 -0.071 0.000 0.933 27 T HN 0.529 nan 8.240 nan 0.000 0.447 28 H N 2.594 121.656 119.070 -0.014 0.000 2.418 28 H HA 0.603 5.160 4.556 0.000 0.000 0.238 28 H C 0.744 176.056 175.328 -0.027 0.000 1.403 28 H CA -0.095 55.943 56.048 -0.016 0.000 1.419 28 H CB 0.305 30.064 29.762 -0.006 0.000 1.463 28 H HN 1.154 nan 8.280 nan 0.000 0.515 29 A N 2.519 125.345 122.820 0.011 0.000 2.416 29 A HA -0.153 4.167 4.320 0.000 0.000 0.293 29 A C -1.704 175.879 177.584 -0.002 0.000 1.452 29 A CA -0.276 51.752 52.037 -0.016 0.000 0.738 29 A CB -1.593 17.409 19.000 0.003 0.000 1.123 29 A HN 0.516 nan 8.150 nan 0.000 0.389 30 P HA 0.479 nan 4.420 nan 0.000 0.270 30 P C 0.408 177.709 177.300 0.003 0.000 1.223 30 P CA 0.384 63.489 63.100 0.008 0.000 0.785 30 P CB 0.659 32.367 31.700 0.014 0.000 0.923 31 A N 3.164 125.993 122.820 0.015 0.000 2.406 31 A HA 0.271 4.592 4.320 0.000 0.000 0.243 31 A C -1.219 176.379 177.584 0.023 0.000 1.082 31 A CA -0.983 51.063 52.037 0.015 0.000 0.786 31 A CB -1.046 17.964 19.000 0.017 0.000 1.029 31 A HN 0.381 nan 8.150 nan 0.000 0.495 32 P HA -0.157 nan 4.420 nan 0.000 0.217 32 P C 1.454 178.779 177.300 0.043 0.000 1.148 32 P CA 2.149 65.272 63.100 0.039 0.000 0.828 32 P CB -0.133 31.587 31.700 0.033 0.000 0.783 33 T N -3.476 111.097 114.554 0.033 0.000 3.051 33 T HA -0.072 4.278 4.350 0.000 0.000 0.269 33 T C 1.266 175.990 174.700 0.040 0.000 1.127 33 T CA 0.925 63.044 62.100 0.032 0.000 1.107 33 T CB -0.498 68.384 68.868 0.024 0.000 0.898 33 T HN 0.080 nan 8.240 nan 0.000 0.517 34 E N 0.461 120.689 120.200 0.046 0.000 2.474 34 E HA 0.231 4.581 4.350 0.000 0.000 0.195 34 E C 0.068 176.715 176.600 0.078 0.000 1.039 34 E CA -0.060 56.373 56.400 0.054 0.000 0.881 34 E CB 0.320 30.048 29.700 0.047 0.000 0.970 34 E HN 0.504 nan 8.360 nan 0.000 0.486 35 I N 2.763 123.387 120.570 0.091 0.000 2.307 35 I HA 0.099 4.269 4.170 0.000 0.000 0.289 35 I C 0.861 177.058 176.117 0.132 0.000 1.021 35 I CA -0.312 61.070 61.300 0.137 0.000 1.224 35 I CB 0.583 38.685 38.000 0.170 0.000 1.376 35 I HN -0.163 nan 8.210 nan 0.000 0.470 36 T N 1.784 116.415 114.554 0.128 0.000 2.824 36 T HA 0.168 4.518 4.350 0.000 0.000 0.277 36 T C 1.374 176.166 174.700 0.152 0.000 0.975 36 T CA -0.206 61.965 62.100 0.118 0.000 0.966 36 T CB 1.341 70.266 68.868 0.096 0.000 1.054 36 T HN 0.616 nan 8.240 nan 0.000 0.533 37 H N 0.405 119.517 119.070 0.071 0.000 2.387 37 H HA -0.100 4.456 4.556 0.000 0.000 0.299 37 H C 1.721 177.129 175.328 0.133 0.000 1.090 37 H CA 2.171 58.267 56.048 0.081 0.000 1.332 37 H CB -0.514 29.259 29.762 0.018 0.000 1.386 37 H HN 0.739 nan 8.280 nan 0.000 0.516 38 T N 1.620 116.222 114.554 0.080 0.000 2.684 38 T HA -0.114 4.236 4.350 0.000 0.000 0.267 38 T C 2.428 177.104 174.700 -0.039 0.000 1.036 38 T CA 1.300 63.412 62.100 0.019 0.000 1.148 38 T CB -0.248 68.653 68.868 0.055 0.000 0.863 38 T HN 0.248 nan 8.240 nan 0.000 0.436 39 L N -0.360 120.872 121.223 0.015 0.000 2.093 39 L HA 0.022 4.362 4.340 0.000 0.000 0.208 39 L C 2.234 179.156 176.870 0.088 0.000 1.085 39 L CA 1.076 55.917 54.840 0.001 0.000 0.755 39 L CB -0.483 41.647 42.059 0.119 0.000 0.904 39 L HN 0.215 nan 8.230 nan 0.000 0.435 40 F N 0.903 120.844 119.950 -0.015 0.000 2.102 40 F HA -0.264 4.263 4.527 -0.000 0.000 0.298 40 F C 2.850 178.602 175.800 -0.079 0.000 1.105 40 F CA 1.701 59.697 58.000 -0.008 0.000 1.239 40 F CB -0.142 38.812 39.000 -0.076 0.000 0.991 40 F HN -0.127 nan 8.300 nan 0.000 0.474 41 R N 0.242 120.737 120.500 -0.009 0.000 2.096 41 R HA -0.123 4.217 4.340 0.000 0.000 0.235 41 R C 2.270 178.503 176.300 -0.112 0.000 1.127 41 R CA 1.227 57.283 56.100 -0.074 0.000 0.968 41 R CB -0.539 29.679 30.300 -0.136 0.000 0.861 41 R HN 0.386 nan 8.270 nan 0.000 0.440 42 A N -0.220 122.513 122.820 -0.146 0.000 1.898 42 A HA -0.140 4.180 4.320 0.000 0.000 0.216 42 A C 1.883 179.331 177.584 -0.227 0.000 1.181 42 A CA 1.033 52.948 52.037 -0.203 0.000 0.620 42 A CB -0.715 18.111 19.000 -0.290 0.000 0.819 42 A HN 0.498 nan 8.150 nan 0.000 0.442 43 Y N 0.552 120.755 120.300 -0.163 0.000 2.263 43 Y HA -0.132 4.419 4.550 0.000 0.000 0.292 43 Y C 2.744 178.500 175.900 -0.240 0.000 1.130 43 Y CA 1.482 59.468 58.100 -0.190 0.000 1.179 43 Y CB -0.010 38.323 38.460 -0.212 0.000 0.998 43 Y HN 0.471 nan 8.280 nan 0.000 0.532 44 T N -0.869 113.574 114.554 -0.184 0.000 3.188 44 T HA 0.115 4.465 4.350 0.000 0.000 0.250 44 T C 0.545 175.164 174.700 -0.134 0.000 1.077 44 T CA -0.657 61.305 62.100 -0.230 0.000 0.967 44 T CB -0.511 68.095 68.868 -0.436 0.000 1.006 44 T HN 0.212 nan 8.240 nan 0.000 0.552 45 R N 1.155 121.594 120.500 -0.103 0.000 2.827 45 R HA 0.385 4.725 4.340 0.000 0.000 0.269 45 R C -0.013 176.237 176.300 -0.084 0.000 1.048 45 R CA -0.614 55.442 56.100 -0.073 0.000 1.173 45 R CB -0.005 30.256 30.300 -0.065 0.000 1.070 45 R HN 0.155 nan 8.270 nan 0.000 0.498 46 V N -1.116 118.756 119.914 -0.070 0.000 2.385 46 V HA 0.232 4.352 4.120 0.000 0.000 0.269 46 V C -1.996 174.018 176.094 -0.132 0.000 1.043 46 V CA -2.172 60.048 62.300 -0.133 0.000 0.906 46 V CB 1.092 32.848 31.823 -0.112 0.000 0.995 46 V HN 0.682 nan 8.190 nan 0.000 0.467 47 P HA -0.244 nan 4.420 nan 0.000 0.218 47 P C 1.407 178.419 177.300 -0.480 0.000 1.152 47 P CA 2.599 65.468 63.100 -0.386 0.000 0.857 47 P CB -0.219 31.138 31.700 -0.573 0.000 0.787 48 H N -2.893 115.814 119.070 -0.605 0.000 2.546 48 H HA 0.035 4.591 4.556 0.000 0.000 0.277 48 H C 0.478 175.753 175.328 -0.088 0.000 1.004 48 H CA -0.051 55.784 56.048 -0.355 0.000 1.231 48 H CB -0.406 29.226 29.762 -0.217 0.000 1.382 48 H HN -0.016 nan 8.280 nan 0.000 0.580 49 D N 2.295 122.776 120.400 0.134 0.000 2.508 49 D HA -0.003 4.637 4.640 0.000 0.000 0.224 49 D C 1.187 177.496 176.300 0.014 0.000 1.171 49 D CA -0.168 53.826 54.000 -0.010 0.000 1.006 49 D CB 0.738 41.560 40.800 0.037 0.000 1.073 49 D HN 0.420 nan 8.370 nan 0.000 0.513 50 V N 1.118 121.048 119.914 0.027 0.000 3.578 50 V HA 0.473 4.593 4.120 0.000 0.000 0.290 50 V C 1.104 177.214 176.094 0.027 0.000 1.376 50 V CA -0.000 62.330 62.300 0.050 0.000 1.083 50 V CB -0.083 31.803 31.823 0.105 0.000 0.911 50 V HN 0.322 nan 8.190 nan 0.000 0.433 51 G N 0.536 109.338 108.800 0.004 0.000 2.272 51 G HA2 0.432 4.392 3.960 0.000 0.000 0.247 51 G HA3 0.432 4.392 3.960 0.000 0.000 0.247 51 G C 1.179 176.082 174.900 0.004 0.000 1.272 51 G CA 0.619 45.719 45.100 0.000 0.000 0.921 51 G HN 1.606 nan 8.290 nan 0.000 0.495 52 G N 1.701 110.506 108.800 0.009 0.000 2.213 52 G HA2 -0.231 3.729 3.960 0.000 0.000 0.236 52 G HA3 -0.231 3.729 3.960 0.000 0.000 0.236 52 G C 0.317 175.225 174.900 0.013 0.000 0.991 52 G CA 0.269 45.375 45.100 0.009 0.000 0.629 52 G HN 0.772 nan 8.290 nan 0.000 0.517 53 E N 1.089 121.300 120.200 0.017 0.000 2.373 53 E HA 0.516 4.866 4.350 0.000 0.000 0.267 53 E C 0.842 177.455 176.600 0.020 0.000 1.032 53 E CA 0.119 56.531 56.400 0.019 0.000 0.889 53 E CB 0.974 30.690 29.700 0.027 0.000 0.984 53 E HN 0.682 nan 8.360 nan 0.000 0.425 54 A N 3.380 126.210 122.820 0.016 0.000 2.425 54 A HA 0.181 4.501 4.320 0.000 0.000 0.249 54 A C -0.115 177.480 177.584 0.018 0.000 1.084 54 A CA 0.068 52.115 52.037 0.015 0.000 0.781 54 A CB 0.499 19.505 19.000 0.011 0.000 1.019 54 A HN 0.622 nan 8.150 nan 0.000 0.490 55 D N -0.321 120.090 120.400 0.017 0.000 2.622 55 D HA 0.435 5.075 4.640 0.000 0.000 0.255 55 D C -0.568 175.736 176.300 0.005 0.000 1.246 55 D CA -0.007 54.003 54.000 0.016 0.000 0.795 55 D CB 2.087 42.903 40.800 0.027 0.000 1.369 55 D HN 0.677 nan 8.370 nan 0.000 0.425 56 V N -0.687 119.224 119.914 -0.005 0.000 3.134 56 V HA 0.800 4.920 4.120 0.000 0.000 0.313 56 V C -2.368 173.697 176.094 -0.048 0.000 1.069 56 V CA -1.292 60.996 62.300 -0.021 0.000 1.048 56 V CB 0.554 32.363 31.823 -0.023 0.000 1.119 56 V HN 0.433 nan 8.190 nan 0.000 0.461 57 P HA 0.528 nan 4.420 nan 0.000 0.285 57 P C -0.890 176.305 177.300 -0.174 0.000 1.259 57 P CA -0.229 62.799 63.100 -0.120 0.000 0.794 57 P CB 0.697 32.347 31.700 -0.083 0.000 0.940 58 I N -1.316 119.057 120.570 -0.329 0.000 2.689 58 I HA 0.482 4.652 4.170 0.000 0.000 0.299 58 I C -0.323 175.522 176.117 -0.453 0.000 1.059 58 I CA -1.642 59.467 61.300 -0.317 0.000 1.055 58 I CB 1.809 39.653 38.000 -0.261 0.000 1.243 58 I HN 0.336 nan 8.210 nan 0.000 0.425 59 E N 4.354 124.411 120.200 -0.239 0.000 1.944 59 E HA 0.148 4.498 4.350 0.000 0.000 0.272 59 E C -1.163 175.384 176.600 -0.087 0.000 1.195 59 E CA -0.401 55.900 56.400 -0.164 0.000 0.926 59 E CB 0.098 29.750 29.700 -0.080 0.000 1.051 59 E HN 0.435 nan 8.360 nan 0.000 0.404 60 Y N 4.471 124.768 120.300 -0.004 0.000 2.712 60 Y HA -0.056 4.494 4.550 -0.000 0.000 0.333 60 Y C 0.960 176.849 175.900 -0.019 0.000 1.225 60 Y CA 0.288 58.354 58.100 -0.057 0.000 1.499 60 Y CB 0.227 38.633 38.460 -0.089 0.000 1.288 60 Y HN 0.465 nan 8.280 nan 0.000 0.575 61 H N 0.724 119.873 119.070 0.133 0.000 2.855 61 H HA 0.580 5.136 4.556 0.000 0.000 0.363 61 H C -0.885 174.453 175.328 0.017 0.000 1.185 61 H CA -1.154 54.923 56.048 0.048 0.000 1.174 61 H CB 1.562 31.336 29.762 0.019 0.000 1.857 61 H HN 0.475 nan 8.280 nan 0.000 0.565 62 E N 0.816 121.087 120.200 0.118 0.000 2.250 62 E HA 0.325 4.675 4.350 0.000 0.000 0.265 62 E C -0.637 176.049 176.600 0.143 0.000 1.033 62 E CA -0.840 55.580 56.400 0.033 0.000 0.888 62 E CB 2.525 32.232 29.700 0.013 0.000 1.151 62 E HN 0.525 nan 8.360 nan 0.000 0.412 63 K N 1.320 121.757 120.400 0.061 0.000 2.513 63 K HA 0.201 4.521 4.320 0.000 0.000 0.251 63 K C -0.793 175.808 176.600 0.002 0.000 0.939 63 K CA -0.377 55.955 56.287 0.075 0.000 0.793 63 K CB 1.453 34.011 32.500 0.097 0.000 1.241 63 K HN 0.351 nan 8.250 nan 0.000 0.431 64 E N 2.039 122.238 120.200 -0.002 0.000 2.415 64 E HA -0.075 4.275 4.350 0.000 0.000 0.262 64 E C -0.502 176.065 176.600 -0.056 0.000 1.038 64 E CA 0.266 56.650 56.400 -0.027 0.000 0.921 64 E CB 0.872 30.562 29.700 -0.017 0.000 0.950 64 E HN 0.434 nan 8.360 nan 0.000 0.438 65 E N 2.695 122.844 120.200 -0.086 0.000 2.289 65 E HA -0.011 4.339 4.350 0.000 0.000 0.278 65 E C -0.489 176.015 176.600 -0.161 0.000 1.032 65 E CA -0.388 55.924 56.400 -0.146 0.000 0.854 65 E CB 0.661 30.266 29.700 -0.158 0.000 1.046 65 E HN 0.297 nan 8.360 nan 0.000 0.409 66 E N 4.100 124.139 120.200 -0.267 0.000 2.343 66 E HA 0.055 4.405 4.350 0.000 0.000 0.269 66 E C 1.249 177.716 176.600 -0.222 0.000 1.047 66 E CA -0.121 56.135 56.400 -0.240 0.000 0.874 66 E CB 1.156 30.570 29.700 -0.477 0.000 1.033 66 E HN 0.647 nan 8.360 nan 0.000 0.409 67 I N 1.562 122.135 120.570 0.006 0.000 2.208 67 I HA -0.263 3.907 4.170 0.000 0.000 0.245 67 I C 2.371 178.590 176.117 0.171 0.000 1.097 67 I CA 1.201 62.543 61.300 0.070 0.000 1.363 67 I CB -0.310 37.765 38.000 0.125 0.000 1.051 67 I HN 0.686 nan 8.210 nan 0.000 0.413 68 W N 1.869 123.323 121.300 0.257 0.000 2.425 68 W HA -0.089 4.571 4.660 0.000 0.000 0.277 68 W C 1.621 178.126 176.519 -0.023 0.000 1.231 68 W CA 0.649 58.113 57.345 0.198 0.000 1.248 68 W CB -0.929 28.555 29.460 0.039 0.000 1.117 68 W HN 0.220 nan 8.180 nan 0.000 0.568 69 E N 1.018 120.721 120.200 -0.829 0.000 2.072 69 E HA -0.204 4.146 4.350 0.000 0.000 0.190 69 E C 2.250 178.356 176.600 -0.824 0.000 0.982 69 E CA 1.333 56.999 56.400 -1.223 0.000 0.803 69 E CB -0.423 28.457 29.700 -1.367 0.000 0.755 69 E HN 0.110 nan 8.360 nan 0.000 0.453 70 L N 1.776 122.733 121.223 -0.443 0.000 2.046 70 L HA -0.157 4.183 4.340 0.000 0.000 0.208 70 L C 1.422 178.264 176.870 -0.048 0.000 1.077 70 L CA 1.855 56.568 54.840 -0.212 0.000 0.747 70 L CB -0.575 41.410 42.059 -0.123 0.000 0.896 70 L HN 0.036 nan 8.230 nan 0.000 0.432 71 N N -1.664 117.039 118.700 0.005 0.000 2.188 71 N HA -0.163 4.577 4.740 0.000 0.000 0.184 71 N C 1.478 177.066 175.510 0.129 0.000 1.018 71 N CA 1.557 54.668 53.050 0.100 0.000 0.858 71 N CB -0.085 38.516 38.487 0.190 0.000 0.989 71 N HN 0.377 nan 8.380 nan 0.000 0.426 72 T N 0.520 115.144 114.554 0.116 0.000 2.777 72 T HA -0.128 4.222 4.350 0.000 0.000 0.266 72 T C 1.495 176.334 174.700 0.232 0.000 1.040 72 T CA 0.781 63.003 62.100 0.204 0.000 1.141 72 T CB -0.384 68.637 68.868 0.255 0.000 0.868 72 T HN 0.200 nan 8.240 nan 0.000 0.444 73 F N 2.354 122.255 119.950 -0.081 0.000 2.102 73 F HA -0.024 4.503 4.527 0.000 0.000 0.298 73 F C 2.446 178.337 175.800 0.151 0.000 1.105 73 F CA 0.970 58.978 58.000 0.014 0.000 1.239 73 F CB -0.814 38.093 39.000 -0.156 0.000 0.991 73 F HN 0.140 nan 8.300 nan 0.000 0.474 74 A N -0.603 122.258 122.820 0.068 0.000 1.908 74 A HA -0.194 4.126 4.320 0.000 0.000 0.218 74 A C 2.226 179.842 177.584 0.053 0.000 1.181 74 A CA 2.363 54.410 52.037 0.016 0.000 0.627 74 A CB -1.481 17.575 19.000 0.092 0.000 0.818 74 A HN 0.444 nan 8.150 nan 0.000 0.445 75 T N -0.760 113.862 114.554 0.113 0.000 2.708 75 T HA -0.197 4.153 4.350 0.000 0.000 0.266 75 T C 1.925 176.738 174.700 0.187 0.000 1.037 75 T CA 1.665 63.845 62.100 0.134 0.000 1.146 75 T CB -0.660 68.297 68.868 0.149 0.000 0.865 75 T HN 0.592 nan 8.240 nan 0.000 0.435 76 C N 1.417 120.887 119.300 0.283 0.000 2.429 76 C HA -0.012 4.448 4.460 0.000 0.000 0.277 76 C C 2.837 178.048 174.990 0.368 0.000 1.262 76 C CA 0.358 59.661 59.018 0.474 0.000 1.733 76 C CB -0.859 27.263 27.740 0.636 0.000 2.010 76 C HN 0.522 nan 8.230 nan 0.000 0.483 77 E N -0.251 120.005 120.200 0.093 0.000 2.107 77 E HA -0.136 4.214 4.350 0.000 0.000 0.191 77 E C 2.178 178.906 176.600 0.213 0.000 0.982 77 E CA 0.991 57.416 56.400 0.041 0.000 0.809 77 E CB -0.471 29.090 29.700 -0.232 0.000 0.756 77 E HN 0.666 nan 8.360 nan 0.000 0.459 78 C N 0.596 120.031 119.300 0.225 0.000 2.440 78 C HA -0.030 4.430 4.460 0.000 0.000 0.278 78 C C 2.820 177.926 174.990 0.194 0.000 1.295 78 C CA 0.230 59.428 59.018 0.300 0.000 1.738 78 C CB -1.050 26.802 27.740 0.186 0.000 1.987 78 C HN 0.364 nan 8.230 nan 0.000 0.492 79 L N 0.799 122.118 121.223 0.160 0.000 2.083 79 L HA -0.160 4.180 4.340 0.000 0.000 0.209 79 L C 2.804 179.800 176.870 0.211 0.000 1.083 79 L CA 1.602 56.462 54.840 0.033 0.000 0.752 79 L CB -0.588 41.367 42.059 -0.173 0.000 0.899 79 L HN 0.357 nan 8.230 nan 0.000 0.433 80 A N -0.835 122.269 122.820 0.473 0.000 1.897 80 A HA -0.237 4.083 4.320 0.000 0.000 0.215 80 A C 1.995 179.779 177.584 0.333 0.000 1.181 80 A CA 0.972 53.288 52.037 0.466 0.000 0.620 80 A CB -0.931 18.250 19.000 0.301 0.000 0.821 80 A HN 0.611 nan 8.150 nan 0.000 0.443 81 W N 1.361 122.715 121.300 0.091 0.000 2.321 81 W HA -0.139 4.521 4.660 0.000 0.000 0.306 81 W C 1.205 177.742 176.519 0.031 0.000 1.217 81 W CA 1.769 59.141 57.345 0.045 0.000 1.257 81 W CB -0.218 29.257 29.460 0.024 0.000 1.145 81 W HN 0.143 nan 8.180 nan 0.000 0.509 82 R N 0.254 120.791 120.500 0.062 0.000 2.391 82 R HA 0.220 4.560 4.340 0.000 0.000 0.249 82 R C 1.529 177.802 176.300 -0.046 0.000 0.957 82 R CA 0.510 56.534 56.100 -0.127 0.000 1.093 82 R CB -1.024 29.110 30.300 -0.277 0.000 1.156 82 R HN 0.311 nan 8.270 nan 0.000 0.526 83 G N 0.013 108.851 108.800 0.064 0.000 2.148 83 G HA2 -0.294 3.667 3.960 0.000 0.000 0.254 83 G HA3 -0.294 3.667 3.960 0.000 0.000 0.254 83 G C 0.909 175.853 174.900 0.073 0.000 0.981 83 G CA 0.447 45.595 45.100 0.079 0.000 0.670 83 G HN 0.256 nan 8.290 nan 0.000 0.528 84 V N -0.969 118.947 119.914 0.005 0.000 2.515 84 V HA 0.215 4.335 4.120 0.000 0.000 0.250 84 V C 1.203 177.393 176.094 0.159 0.000 1.058 84 V CA 2.496 64.756 62.300 -0.065 0.000 1.064 84 V CB -0.635 30.956 31.823 -0.386 0.000 0.675 84 V HN 1.070 nan 8.190 nan 0.000 0.461 85 W N -1.438 119.895 121.300 0.055 0.000 2.989 85 W HA 0.586 5.247 4.660 0.001 0.000 0.344 85 W C -0.578 175.964 176.519 0.039 0.000 1.233 85 W CA -1.098 56.278 57.345 0.052 0.000 1.187 85 W CB -0.054 29.434 29.460 0.045 0.000 1.443 85 W HN -0.076 nan 8.180 nan 0.000 0.573 86 T N -1.786 112.870 114.554 0.170 0.000 2.944 86 T HA 0.610 4.960 4.350 0.000 0.000 0.284 86 T C 1.026 175.569 174.700 -0.261 0.000 1.010 86 T CA 0.085 62.183 62.100 -0.003 0.000 1.025 86 T CB 1.656 70.528 68.868 0.006 0.000 1.079 86 T HN 1.158 nan 8.240 nan 0.000 0.516 87 A N 0.323 122.998 122.820 -0.242 0.000 1.972 87 A HA -0.059 4.262 4.320 0.000 0.000 0.219 87 A C 2.269 179.652 177.584 -0.335 0.000 1.169 87 A CA 1.117 52.942 52.037 -0.354 0.000 0.635 87 A CB -0.849 18.037 19.000 -0.190 0.000 0.810 87 A HN 0.854 nan 8.150 nan 0.000 0.446 88 E N 0.125 120.205 120.200 -0.200 0.000 2.106 88 E HA -0.165 4.185 4.350 0.000 0.000 0.192 88 E C 1.917 178.412 176.600 -0.176 0.000 0.984 88 E CA 1.249 57.557 56.400 -0.152 0.000 0.806 88 E CB -0.294 29.359 29.700 -0.079 0.000 0.750 88 E HN 0.776 nan 8.360 nan 0.000 0.458 89 E N 0.267 120.365 120.200 -0.170 0.000 2.077 89 E HA -0.186 4.164 4.350 0.000 0.000 0.193 89 E C 2.227 178.682 176.600 -0.241 0.000 0.989 89 E CA 0.796 57.131 56.400 -0.109 0.000 0.800 89 E CB -0.092 29.632 29.700 0.040 0.000 0.746 89 E HN 0.081 nan 8.360 nan 0.000 0.452 90 R N 1.183 121.313 120.500 -0.617 0.000 2.073 90 R HA -0.140 4.200 4.340 0.000 0.000 0.234 90 R C 2.287 178.275 176.300 -0.519 0.000 1.134 90 R CA 1.444 56.981 56.100 -0.939 0.000 0.952 90 R CB -0.001 29.369 30.300 -1.549 0.000 0.850 90 R HN 0.034 nan 8.270 nan 0.000 0.433 91 R N 0.003 120.248 120.500 -0.425 0.000 2.083 91 R HA -0.149 4.191 4.340 0.000 0.000 0.237 91 R C 2.553 178.723 176.300 -0.217 0.000 1.137 91 R CA 1.487 57.413 56.100 -0.291 0.000 0.951 91 R CB -0.521 29.670 30.300 -0.182 0.000 0.851 91 R HN 0.219 nan 8.270 nan 0.000 0.434 92 R N 1.949 122.338 120.500 -0.186 0.000 2.083 92 R HA -0.149 4.191 4.340 0.000 0.000 0.237 92 R C 1.687 177.897 176.300 -0.150 0.000 1.137 92 R CA 1.802 57.800 56.100 -0.170 0.000 0.951 92 R CB -0.082 30.149 30.300 -0.114 0.000 0.851 92 R HN 0.217 nan 8.270 nan 0.000 0.434 93 K N 0.105 120.443 120.400 -0.104 0.000 2.062 93 K HA -0.140 4.180 4.320 0.000 0.000 0.205 93 K C 2.265 178.837 176.600 -0.046 0.000 1.051 93 K CA 1.404 57.669 56.287 -0.036 0.000 0.941 93 K CB -0.160 32.382 32.500 0.069 0.000 0.719 93 K HN 0.300 nan 8.250 nan 0.000 0.440 94 Q N 0.736 120.473 119.800 -0.105 0.000 2.096 94 Q HA -0.072 4.268 4.340 0.000 0.000 0.197 94 Q C 1.085 177.053 176.000 -0.054 0.000 0.964 94 Q CA 1.175 56.915 55.803 -0.106 0.000 0.838 94 Q CB 0.284 28.848 28.738 -0.289 0.000 0.906 94 Q HN 0.251 nan 8.270 nan 0.000 0.444 95 N N -1.197 117.442 118.700 -0.102 0.000 2.254 95 N HA 0.078 4.818 4.740 0.000 0.000 0.190 95 N C 0.674 175.984 175.510 -0.334 0.000 1.107 95 N CA 0.335 53.360 53.050 -0.042 0.000 0.869 95 N CB 0.706 39.216 38.487 0.038 0.000 0.983 95 N HN 0.253 nan 8.380 nan 0.000 0.487 96 C N -0.539 118.573 119.300 -0.313 0.000 2.646 96 C HA 0.193 4.653 4.460 0.000 0.000 0.428 96 C C 1.860 176.729 174.990 -0.201 0.000 1.492 96 C CA -0.207 58.588 59.018 -0.372 0.000 2.538 96 C CB -0.156 27.311 27.740 -0.456 0.000 2.609 96 C HN 0.183 nan 8.230 nan 0.000 0.594 97 D N 2.424 122.743 120.400 -0.135 0.000 2.221 97 D HA -0.123 4.517 4.640 0.000 0.000 0.204 97 D C 2.108 178.389 176.300 -0.032 0.000 0.982 97 D CA 1.552 55.510 54.000 -0.071 0.000 0.857 97 D CB -0.379 40.396 40.800 -0.041 0.000 0.934 97 D HN 0.504 nan 8.370 nan 0.000 0.475 98 V N -2.417 117.493 119.914 -0.008 0.000 2.867 98 V HA 0.139 4.259 4.120 0.000 0.000 0.260 98 V C 1.200 177.321 176.094 0.045 0.000 1.099 98 V CA 0.781 63.107 62.300 0.043 0.000 1.122 98 V CB -1.352 30.531 31.823 0.100 0.000 0.708 98 V HN 0.257 nan 8.190 nan 0.000 0.490 99 G N -0.286 108.519 108.800 0.009 0.000 2.733 99 G HA2 -0.233 3.727 3.960 0.000 0.000 0.686 99 G HA3 -0.233 3.727 3.960 0.000 0.000 0.686 99 G C -0.106 174.837 174.900 0.072 0.000 1.373 99 G CA 0.351 45.460 45.100 0.014 0.000 0.838 99 G HN 0.623 nan 8.290 nan 0.000 0.588 100 Q N -0.150 119.686 119.800 0.060 0.000 2.062 100 Q HA -0.135 4.205 4.340 0.000 0.000 0.209 100 Q C 2.817 178.906 176.000 0.148 0.000 0.996 100 Q CA 3.653 59.522 55.803 0.110 0.000 0.859 100 Q CB -0.747 28.036 28.738 0.075 0.000 0.920 100 Q HN 0.889 nan 8.270 nan 0.000 0.415 101 T N -0.420 114.196 114.554 0.103 0.000 2.652 101 T HA -0.129 4.221 4.350 0.000 0.000 0.267 101 T C 1.791 176.552 174.700 0.101 0.000 1.039 101 T CA 1.684 63.838 62.100 0.091 0.000 1.153 101 T CB -0.511 68.396 68.868 0.065 0.000 0.863 101 T HN 0.137 nan 8.240 nan 0.000 0.428 102 V N 0.401 120.379 119.914 0.107 0.000 2.427 102 V HA -0.144 3.976 4.120 0.000 0.000 0.248 102 V C 2.044 178.220 176.094 0.136 0.000 1.051 102 V CA 1.408 63.773 62.300 0.108 0.000 1.048 102 V CB -0.776 31.109 31.823 0.103 0.000 0.666 102 V HN 0.477 nan 8.190 nan 0.000 0.456 103 Y N 0.410 120.739 120.300 0.049 0.000 2.151 103 Y HA -0.224 4.326 4.550 -0.000 0.000 0.284 103 Y C 1.985 177.930 175.900 0.076 0.000 1.166 103 Y CA 1.811 59.945 58.100 0.056 0.000 1.163 103 Y CB -0.014 38.470 38.460 0.040 0.000 0.974 103 Y HN 0.192 nan 8.280 nan 0.000 0.511 104 L N -1.951 119.270 121.223 -0.004 0.000 2.638 104 L HA 0.246 4.586 4.340 0.000 0.000 0.232 104 L C 2.329 179.197 176.870 -0.003 0.000 1.099 104 L CA 0.541 55.342 54.840 -0.065 0.000 0.883 104 L CB -0.086 41.988 42.059 0.026 0.000 1.136 104 L HN 0.203 nan 8.230 nan 0.000 0.492 105 G N -0.351 108.469 108.800 0.033 0.000 2.492 105 G HA2 0.055 4.015 3.960 0.000 0.000 0.214 105 G HA3 0.055 4.015 3.960 0.000 0.000 0.214 105 G C 0.890 175.820 174.900 0.051 0.000 1.147 105 G CA 0.084 45.211 45.100 0.044 0.000 0.809 105 G HN -0.058 nan 8.290 nan 0.000 0.533 106 M N 0.399 120.034 119.600 0.058 0.000 2.494 106 M HA 0.404 4.884 4.480 0.000 0.000 0.300 106 M C -2.477 173.886 176.300 0.106 0.000 1.189 106 M CA -2.299 53.054 55.300 0.087 0.000 0.982 106 M CB 1.077 33.738 32.600 0.102 0.000 1.534 106 M HN -0.209 nan 8.290 nan 0.000 0.488 107 P HA 0.113 nan 4.420 nan 0.000 0.274 107 P C 0.315 177.777 177.300 0.270 0.000 1.231 107 P CA -0.207 63.026 63.100 0.222 0.000 0.790 107 P CB 0.494 32.374 31.700 0.300 0.000 0.951 108 Y N 1.871 122.227 120.300 0.095 0.000 1.977 108 Y HA -0.342 4.208 4.550 0.000 0.000 0.264 108 Y C 1.854 177.882 175.900 0.213 0.000 1.167 108 Y CA 1.826 59.969 58.100 0.073 0.000 1.102 108 Y CB -1.192 37.218 38.460 -0.083 0.000 0.948 108 Y HN 0.368 nan 8.280 nan 0.000 0.489 109 Y N 0.048 120.517 120.300 0.282 0.000 2.497 109 Y HA -0.072 4.478 4.550 0.000 0.000 0.292 109 Y C 2.518 178.696 175.900 0.463 0.000 1.137 109 Y CA 0.388 58.560 58.100 0.120 0.000 1.285 109 Y CB -0.490 37.847 38.460 -0.205 0.000 0.991 109 Y HN 0.341 nan 8.280 nan 0.000 0.556 110 G N -0.018 109.154 108.800 0.621 0.000 2.408 110 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 110 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 110 G C 1.694 176.810 174.900 0.360 0.000 1.150 110 G CA 0.419 45.815 45.100 0.493 0.000 0.776 110 G HN 0.301 nan 8.290 nan 0.000 0.542 111 R N -0.995 119.697 120.500 0.320 0.000 2.090 111 R HA -0.027 4.313 4.340 0.000 0.000 0.228 111 R C 2.337 178.808 176.300 0.284 0.000 1.110 111 R CA 0.966 57.209 56.100 0.237 0.000 0.973 111 R CB -0.289 30.106 30.300 0.158 0.000 0.869 111 R HN 0.442 nan 8.270 nan 0.000 0.440 112 W N 0.944 122.309 121.300 0.109 0.000 2.355 112 W HA -0.157 4.503 4.660 -0.000 0.000 0.309 112 W C 2.049 178.732 176.519 0.274 0.000 1.206 112 W CA 0.709 58.157 57.345 0.172 0.000 1.284 112 W CB -0.686 28.921 29.460 0.244 0.000 1.145 112 W HN 0.067 nan 8.180 nan 0.000 0.502 113 L N -0.023 121.545 121.223 0.574 0.000 2.027 113 L HA -0.106 4.234 4.340 0.000 0.000 0.206 113 L C 2.122 179.155 176.870 0.272 0.000 1.074 113 L CA 1.848 56.938 54.840 0.416 0.000 0.745 113 L CB -1.222 41.081 42.059 0.406 0.000 0.898 113 L HN -0.016 nan 8.230 nan 0.000 0.433 114 L N -0.895 120.468 121.223 0.233 0.000 2.079 114 L HA -0.231 4.109 4.340 0.000 0.000 0.210 114 L C 2.257 179.225 176.870 0.162 0.000 1.081 114 L CA 1.834 56.769 54.840 0.158 0.000 0.752 114 L CB -0.901 41.240 42.059 0.137 0.000 0.896 114 L HN 0.309 nan 8.230 nan 0.000 0.433 115 T N -0.618 114.062 114.554 0.211 0.000 2.951 115 T HA -0.042 4.308 4.350 0.000 0.000 0.268 115 T C 1.954 176.823 174.700 0.283 0.000 1.073 115 T CA 0.971 63.213 62.100 0.237 0.000 1.134 115 T CB -0.064 68.941 68.868 0.227 0.000 0.884 115 T HN 0.430 nan 8.240 nan 0.000 0.479 116 A N 1.473 124.463 122.820 0.283 0.000 1.898 116 A HA 0.262 4.582 4.320 0.000 0.000 0.216 116 A C 2.618 180.199 177.584 -0.006 0.000 1.181 116 A CA 1.547 53.659 52.037 0.125 0.000 0.620 116 A CB -0.969 18.159 19.000 0.213 0.000 0.819 116 A HN 0.481 nan 8.150 nan 0.000 0.442 117 A N -0.274 122.583 122.820 0.062 0.000 1.930 117 A HA -0.118 4.202 4.320 0.000 0.000 0.217 117 A C 2.169 179.760 177.584 0.011 0.000 1.175 117 A CA 1.977 54.032 52.037 0.029 0.000 0.627 117 A CB -0.407 18.624 19.000 0.051 0.000 0.815 117 A HN 0.449 nan 8.150 nan 0.000 0.443 118 R N -0.317 120.207 120.500 0.041 0.000 2.081 118 R HA -0.077 4.263 4.340 0.000 0.000 0.235 118 R C 1.773 178.081 176.300 0.012 0.000 1.131 118 R CA 1.699 57.823 56.100 0.040 0.000 0.960 118 R CB -0.730 29.619 30.300 0.082 0.000 0.856 118 R HN 0.447 nan 8.270 nan 0.000 0.436 119 I N 0.228 120.780 120.570 -0.030 0.000 2.394 119 I HA -0.163 4.007 4.170 0.000 0.000 0.251 119 I C 1.584 177.672 176.117 -0.048 0.000 1.136 119 I CA 1.288 62.537 61.300 -0.085 0.000 1.425 119 I CB -0.066 37.678 38.000 -0.426 0.000 1.079 119 I HN 0.223 nan 8.210 nan 0.000 0.425 120 L N -1.067 120.123 121.223 -0.054 0.000 2.046 120 L HA -0.195 4.145 4.340 0.000 0.000 0.208 120 L C 2.463 179.355 176.870 0.037 0.000 1.077 120 L CA 1.061 55.933 54.840 0.054 0.000 0.747 120 L CB -0.818 41.241 42.059 0.000 0.000 0.896 120 L HN 0.104 nan 8.230 nan 0.000 0.432 121 V N -0.659 119.245 119.914 -0.016 0.000 2.346 121 V HA -0.202 3.918 4.120 0.000 0.000 0.244 121 V C 2.070 178.123 176.094 -0.068 0.000 1.037 121 V CA 1.558 63.830 62.300 -0.046 0.000 1.029 121 V CB -0.418 31.375 31.823 -0.050 0.000 0.663 121 V HN 0.374 nan 8.190 nan 0.000 0.454 122 D N 0.331 120.701 120.400 -0.049 0.000 2.178 122 D HA -0.131 4.509 4.640 0.000 0.000 0.201 122 D C 1.904 178.138 176.300 -0.111 0.000 0.980 122 D CA 1.181 55.148 54.000 -0.056 0.000 0.842 122 D CB -0.092 40.700 40.800 -0.012 0.000 0.948 122 D HN 0.393 nan 8.370 nan 0.000 0.472 123 K N 0.356 120.655 120.400 -0.168 0.000 2.410 123 K HA 0.098 4.418 4.320 0.000 0.000 0.200 123 K C -0.014 176.205 176.600 -0.635 0.000 1.023 123 K CA -0.053 56.010 56.287 -0.374 0.000 1.149 123 K CB 0.405 32.685 32.500 -0.368 0.000 0.859 123 K HN 0.058 nan 8.250 nan 0.000 0.514 124 Q N -1.030 118.553 119.800 -0.362 0.000 2.481 124 Q HA -0.218 4.122 4.340 0.000 0.000 0.272 124 Q C 0.065 175.886 176.000 -0.298 0.000 1.157 124 Q CA 0.385 56.016 55.803 -0.287 0.000 0.935 124 Q CB -1.608 26.986 28.738 -0.241 0.000 1.338 124 Q HN 0.310 nan 8.270 nan 0.000 0.494 125 F N -1.012 118.897 119.950 -0.068 0.000 2.512 125 F HA 0.096 4.623 4.527 0.000 0.000 0.296 125 F C 1.032 176.793 175.800 -0.065 0.000 1.110 125 F CA 0.529 58.487 58.000 -0.070 0.000 1.446 125 F CB 0.755 39.701 39.000 -0.090 0.000 1.092 125 F HN -0.039 nan 8.300 nan 0.000 0.554 126 V N -0.569 119.390 119.914 0.076 0.000 2.888 126 V HA 0.310 4.430 4.120 0.000 0.000 0.309 126 V C -0.054 176.021 176.094 -0.030 0.000 1.114 126 V CA -1.185 61.127 62.300 0.020 0.000 0.940 126 V CB 2.062 33.895 31.823 0.016 0.000 1.021 126 V HN 0.111 nan 8.190 nan 0.000 0.426 127 T N 1.074 115.602 114.554 -0.043 0.000 2.849 127 T HA 0.379 4.729 4.350 0.000 0.000 0.284 127 T C 0.929 175.565 174.700 -0.107 0.000 1.004 127 T CA -0.305 61.753 62.100 -0.070 0.000 1.021 127 T CB 1.120 69.953 68.868 -0.059 0.000 1.013 127 T HN 0.458 nan 8.240 nan 0.000 0.527 128 L N 1.548 122.678 121.223 -0.154 0.000 2.131 128 L HA 0.027 4.367 4.340 0.000 0.000 0.210 128 L C 2.550 179.186 176.870 -0.389 0.000 1.092 128 L CA 1.974 56.639 54.840 -0.291 0.000 0.759 128 L CB -1.432 40.437 42.059 -0.316 0.000 0.903 128 L HN 0.966 nan 8.230 nan 0.000 0.435 129 T N -0.595 113.836 114.554 -0.205 0.000 2.746 129 T HA -0.177 4.173 4.350 0.000 0.000 0.267 129 T C 1.683 176.358 174.700 -0.042 0.000 1.039 129 T CA 1.721 63.765 62.100 -0.093 0.000 1.142 129 T CB -0.183 68.666 68.868 -0.032 0.000 0.866 129 T HN 0.479 nan 8.240 nan 0.000 0.444 130 E N 0.452 120.622 120.200 -0.050 0.000 2.110 130 E HA -0.092 4.258 4.350 0.000 0.000 0.193 130 E C 2.133 178.727 176.600 -0.009 0.000 0.988 130 E CA 0.722 57.111 56.400 -0.019 0.000 0.804 130 E CB -0.217 29.471 29.700 -0.019 0.000 0.745 130 E HN 0.222 nan 8.360 nan 0.000 0.458 131 L N 0.699 121.896 121.223 -0.043 0.000 2.027 131 L HA -0.174 4.166 4.340 0.000 0.000 0.206 131 L C 1.947 178.863 176.870 0.077 0.000 1.074 131 L CA 1.987 56.821 54.840 -0.010 0.000 0.745 131 L CB -0.615 41.413 42.059 -0.051 0.000 0.898 131 L HN 0.168 nan 8.230 nan 0.000 0.433 132 H N -0.871 118.196 119.070 -0.005 0.000 2.352 132 H HA -0.135 4.421 4.556 0.000 0.000 0.299 132 H C 1.818 177.142 175.328 -0.007 0.000 1.097 132 H CA 1.118 57.162 56.048 -0.007 0.000 1.311 132 H CB 0.105 29.863 29.762 -0.006 0.000 1.377 132 H HN 0.423 nan 8.280 nan 0.000 0.504 133 N N 0.749 119.524 118.700 0.125 0.000 2.188 133 N HA -0.129 4.611 4.740 0.000 0.000 0.184 133 N C 1.884 177.419 175.510 0.042 0.000 1.018 133 N CA 0.905 53.993 53.050 0.063 0.000 0.858 133 N CB -0.166 38.345 38.487 0.041 0.000 0.989 133 N HN 0.203 nan 8.380 nan 0.000 0.426 134 K N 1.129 121.553 120.400 0.039 0.000 2.097 134 K HA 0.052 4.372 4.320 0.000 0.000 0.206 134 K C 1.704 178.318 176.600 0.023 0.000 1.049 134 K CA 0.673 56.975 56.287 0.026 0.000 0.933 134 K CB -0.290 32.223 32.500 0.022 0.000 0.717 134 K HN 0.010 nan 8.250 nan 0.000 0.442 135 I N 0.470 121.060 120.570 0.033 0.000 2.226 135 I HA -0.210 3.960 4.170 0.000 0.000 0.245 135 I C 2.134 178.252 176.117 0.002 0.000 1.100 135 I CA 0.929 62.238 61.300 0.015 0.000 1.374 135 I CB -0.889 37.125 38.000 0.023 0.000 1.057 135 I HN -0.027 nan 8.210 nan 0.000 0.413 136 V N 0.864 120.783 119.914 0.008 0.000 2.343 136 V HA -0.262 3.858 4.120 0.000 0.000 0.247 136 V C 2.435 178.529 176.094 0.000 0.000 1.051 136 V CA 1.690 63.989 62.300 -0.001 0.000 1.036 136 V CB -0.653 31.172 31.823 0.003 0.000 0.654 136 V HN 0.418 nan 8.190 nan 0.000 0.451 137 E N -0.689 119.516 120.200 0.007 0.000 2.077 137 E HA -0.222 4.128 4.350 0.000 0.000 0.193 137 E C 2.309 178.912 176.600 0.005 0.000 0.989 137 E CA 1.344 57.748 56.400 0.007 0.000 0.800 137 E CB -0.185 29.522 29.700 0.011 0.000 0.746 137 E HN 0.382 nan 8.360 nan 0.000 0.452 138 M N 0.266 119.868 119.600 0.004 0.000 2.117 138 M HA -0.130 4.350 4.480 0.000 0.000 0.262 138 M C 2.130 178.426 176.300 -0.007 0.000 1.065 138 M CA 1.548 56.849 55.300 0.001 0.000 1.114 138 M CB -0.763 31.833 32.600 -0.006 0.000 1.361 138 M HN 0.042 nan 8.290 nan 0.000 0.408 139 R N 0.047 120.538 120.500 -0.014 0.000 2.081 139 R HA -0.145 4.195 4.340 0.000 0.000 0.235 139 R C 2.087 178.381 176.300 -0.010 0.000 1.131 139 R CA 1.418 57.507 56.100 -0.019 0.000 0.960 139 R CB -0.292 29.994 30.300 -0.024 0.000 0.856 139 R HN 0.539 nan 8.270 nan 0.000 0.436 140 E N 0.118 120.315 120.200 -0.006 0.000 2.106 140 E HA -0.188 4.162 4.350 0.000 0.000 0.192 140 E C 2.086 178.687 176.600 0.002 0.000 0.984 140 E CA 0.653 57.052 56.400 -0.002 0.000 0.806 140 E CB -0.094 29.605 29.700 -0.001 0.000 0.750 140 E HN 0.232 nan 8.360 nan 0.000 0.458 141 R N 0.891 121.394 120.500 0.005 0.000 2.091 141 R HA -0.151 4.189 4.340 0.000 0.000 0.238 141 R C 2.283 178.590 176.300 0.012 0.000 1.136 141 R CA 1.247 57.354 56.100 0.011 0.000 0.959 141 R CB -0.147 30.162 30.300 0.016 0.000 0.856 141 R HN 0.042 nan 8.270 nan 0.000 0.437 142 V N 0.729 120.649 119.914 0.009 0.000 2.307 142 V HA -0.206 3.914 4.120 0.000 0.000 0.245 142 V C 2.442 178.540 176.094 0.006 0.000 1.045 142 V CA 1.900 64.205 62.300 0.009 0.000 1.024 142 V CB -0.646 31.177 31.823 -0.001 0.000 0.651 142 V HN 0.523 nan 8.190 nan 0.000 0.449 143 A N 0.670 123.490 122.820 0.001 0.000 1.933 143 A HA -0.194 4.126 4.320 0.000 0.000 0.218 143 A C 2.490 180.076 177.584 0.003 0.000 1.175 143 A CA 2.112 54.149 52.037 0.000 0.000 0.628 143 A CB -0.705 18.293 19.000 -0.003 0.000 0.814 143 A HN 0.690 nan 8.150 nan 0.000 0.444 144 S N -1.661 114.042 115.700 0.004 0.000 2.481 144 S HA 0.294 4.765 4.470 0.000 0.000 0.231 144 S C 1.484 176.088 174.600 0.007 0.000 0.996 144 S CA 1.249 59.452 58.200 0.005 0.000 0.942 144 S CB -0.498 62.706 63.200 0.006 0.000 0.768 144 S HN 1.996 nan 8.310 nan 0.000 0.520 145 G N 0.835 109.641 108.800 0.010 0.000 2.132 145 G HA2 -0.307 3.653 3.960 0.000 0.000 0.234 145 G HA3 -0.307 3.653 3.960 0.000 0.000 0.234 145 G C 0.456 175.364 174.900 0.014 0.000 0.989 145 G CA 0.394 45.501 45.100 0.012 0.000 0.676 145 G HN 0.577 nan 8.290 nan 0.000 0.522 146 Q N -0.039 119.769 119.800 0.015 0.000 2.378 146 Q HA 0.403 4.743 4.340 0.000 0.000 0.205 146 Q C 1.467 177.480 176.000 0.022 0.000 0.954 146 Q CA 1.514 57.327 55.803 0.016 0.000 0.901 146 Q CB -0.097 28.649 28.738 0.015 0.000 0.981 146 Q HN 2.022 nan 8.270 nan 0.000 0.483 147 G N 0.323 109.140 108.800 0.027 0.000 2.699 147 G HA2 -0.176 3.784 3.960 0.000 0.000 0.686 147 G HA3 -0.176 3.784 3.960 0.000 0.000 0.686 147 G C -1.479 173.453 174.900 0.053 0.000 1.301 147 G CA -0.314 44.809 45.100 0.038 0.000 0.816 147 G HN 0.255 nan 8.290 nan 0.000 0.595 148 L N 1.877 123.149 121.223 0.082 0.000 2.529 148 L HA 0.666 5.006 4.340 0.000 0.000 0.260 148 L C 1.122 178.095 176.870 0.173 0.000 0.997 148 L CA 1.737 56.655 54.840 0.129 0.000 0.885 148 L CB 0.952 43.099 42.059 0.146 0.000 1.185 148 L HN 2.850 nan 8.230 nan 0.000 0.442 149 G N 3.696 112.554 108.800 0.097 0.000 2.578 149 G HA2 -0.354 3.606 3.960 0.000 0.000 0.313 149 G HA3 -0.354 3.606 3.960 0.000 0.000 0.313 149 G C 0.328 175.186 174.900 -0.069 0.000 1.324 149 G CA 0.691 45.796 45.100 0.008 0.000 0.955 149 G HN 0.853 nan 8.290 nan 0.000 0.541 150 E N -0.135 119.916 120.200 -0.249 0.000 2.335 150 E HA 0.414 4.764 4.350 0.000 0.000 0.191 150 E C 1.082 177.552 176.600 -0.217 0.000 1.077 150 E CA 0.085 56.364 56.400 -0.201 0.000 1.010 150 E CB -0.023 29.559 29.700 -0.197 0.000 1.141 150 E HN 0.665 nan 8.360 nan 0.000 0.452 151 Y N 0.295 120.617 120.300 0.037 0.000 2.301 151 Y HA 0.187 4.737 4.550 0.000 0.000 0.295 151 Y C 0.688 176.606 175.900 0.030 0.000 1.119 151 Y CA -0.211 57.915 58.100 0.043 0.000 1.162 151 Y CB 0.631 39.119 38.460 0.047 0.000 1.046 151 Y HN 0.109 nan 8.280 nan 0.000 0.538 152 L N 1.997 123.324 121.223 0.173 0.000 2.482 152 L HA 0.491 4.831 4.340 0.000 0.000 0.269 152 L C -2.916 173.992 176.870 0.062 0.000 0.967 152 L CA -2.295 52.606 54.840 0.102 0.000 0.851 152 L CB 1.674 43.790 42.059 0.095 0.000 1.242 152 L HN -0.269 nan 8.230 nan 0.000 0.404 153 P HA 0.308 nan 4.420 nan 0.000 0.275 153 P C -2.607 174.708 177.300 0.025 0.000 1.228 153 P CA -0.932 62.183 63.100 0.025 0.000 0.786 153 P CB 0.058 31.769 31.700 0.018 0.000 0.927 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P CA 0.000 63.111 63.100 0.018 0.000 0.800 154 P CB 0.000 31.709 31.700 0.014 0.000 0.726