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 3h35_1_B DATA FIRST_RESID 36 DATA SEQUENCE SVPQAQTXLV ERHLASLTGD EARLLAALSD GSAFALLTLY SGSRFSRGEV DATA SEQUENCE LYRYSNAGRA AGIQCNDFIA LYLNHLFAQG LVIASDFTES LRTDYELCEG DATA SEQUENCE DSDFRKAQAE LQIHLPKLSI RRETLRISPL GRQLWTLXT 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 36 S HA 0.000 nan 4.470 nan 0.000 0.327 36 S C 0.000 174.593 174.600 -0.012 0.000 1.055 36 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 36 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 37 V N 5.617 125.523 119.914 -0.013 0.000 2.530 37 V HA 0.339 4.459 4.120 0.001 0.000 0.282 37 V C -1.868 174.221 176.094 -0.009 0.000 1.048 37 V CA -1.330 60.962 62.300 -0.013 0.000 0.997 37 V CB 0.651 32.465 31.823 -0.016 0.000 0.987 37 V HN 0.690 nan 8.190 nan 0.000 0.477 38 P HA 0.061 nan 4.420 nan 0.000 0.265 38 P C 0.599 177.898 177.300 -0.002 0.000 1.193 38 P CA -0.047 63.051 63.100 -0.004 0.000 0.765 38 P CB 0.546 32.244 31.700 -0.003 0.000 0.823 39 Q N 4.157 123.956 119.800 -0.001 0.000 2.082 39 Q HA -0.288 4.053 4.340 0.001 0.000 0.211 39 Q C 1.935 177.937 176.000 0.004 0.000 1.002 39 Q CA 2.825 58.629 55.803 0.001 0.000 0.868 39 Q CB -1.223 27.516 28.738 0.001 0.000 0.931 39 Q HN 0.557 nan 8.270 nan 0.000 0.414 40 A N -0.140 122.683 122.820 0.005 0.000 1.978 40 A HA -0.264 4.056 4.320 0.001 0.000 0.220 40 A C 2.073 179.665 177.584 0.013 0.000 1.170 40 A CA 1.809 53.852 52.037 0.009 0.000 0.636 40 A CB -0.698 18.307 19.000 0.009 0.000 0.810 40 A HN 0.639 nan 8.150 nan 0.000 0.448 41 Q N -0.565 119.240 119.800 0.009 0.000 2.083 41 Q HA -0.060 4.281 4.340 0.001 0.000 0.198 41 Q C 0.716 176.724 176.000 0.013 0.000 0.969 41 Q CA 1.238 57.046 55.803 0.010 0.000 0.838 41 Q CB -0.181 28.557 28.738 -0.001 0.000 0.900 41 Q HN 0.581 nan 8.270 nan 0.000 0.436 45 V N 0.849 120.825 119.914 0.103 0.000 2.332 45 V HA -0.256 3.865 4.120 0.001 0.000 0.248 45 V C 2.254 178.403 176.094 0.093 0.000 1.055 45 V CA 2.481 64.842 62.300 0.102 0.000 1.038 45 V CB -0.459 31.384 31.823 0.034 0.000 0.651 45 V HN 0.464 nan 8.190 nan 0.000 0.450 46 E N -0.201 120.028 120.200 0.048 0.000 2.110 46 E HA -0.267 4.083 4.350 0.001 0.000 0.193 46 E C 2.404 179.009 176.600 0.007 0.000 0.988 46 E CA 1.298 57.713 56.400 0.025 0.000 0.804 46 E CB -0.262 29.443 29.700 0.009 0.000 0.745 46 E HN 0.486 nan 8.360 nan 0.000 0.458 47 R N 0.467 120.949 120.500 -0.029 0.000 2.096 47 R HA -0.217 4.123 4.340 0.001 0.000 0.240 47 R C 2.050 178.244 176.300 -0.176 0.000 1.139 47 R CA 1.727 57.744 56.100 -0.139 0.000 0.952 47 R CB -0.179 29.965 30.300 -0.260 0.000 0.854 47 R HN 0.336 nan 8.270 nan 0.000 0.436 48 H N 0.117 119.218 119.070 0.052 0.000 2.415 48 H HA 0.000 4.557 4.556 0.001 0.000 0.297 48 H C 2.234 177.601 175.328 0.066 0.000 1.048 48 H CA 1.231 57.325 56.048 0.076 0.000 1.365 48 H CB 0.025 29.835 29.762 0.080 0.000 1.421 48 H HN 0.242 nan 8.280 nan 0.000 0.533 49 L N 0.328 121.635 121.223 0.140 0.000 2.131 49 L HA -0.127 4.213 4.340 0.001 0.000 0.210 49 L C 2.636 179.539 176.870 0.056 0.000 1.092 49 L CA 0.957 55.849 54.840 0.086 0.000 0.759 49 L CB -0.352 41.739 42.059 0.053 0.000 0.903 49 L HN 0.195 nan 8.230 nan 0.000 0.435 50 A N -0.816 122.024 122.820 0.033 0.000 2.119 50 A HA -0.082 4.239 4.320 0.001 0.000 0.216 50 A C 2.227 179.815 177.584 0.008 0.000 1.152 50 A CA 1.453 53.497 52.037 0.012 0.000 0.708 50 A CB -0.185 18.812 19.000 -0.006 0.000 0.805 50 A HN 0.506 nan 8.150 nan 0.000 0.460 51 S N -2.240 113.474 115.700 0.025 0.000 2.604 51 S HA 0.355 4.826 4.470 0.001 0.000 0.235 51 S C 0.004 174.615 174.600 0.018 0.000 1.043 51 S CA -0.320 57.884 58.200 0.006 0.000 0.997 51 S CB -0.245 62.960 63.200 0.009 0.000 0.956 51 S HN 0.169 nan 8.310 nan 0.000 0.535 52 L N 4.630 125.914 121.223 0.102 0.000 2.278 52 L HA 0.455 4.796 4.340 0.001 0.000 0.287 52 L C 0.467 177.363 176.870 0.044 0.000 1.072 52 L CA 0.270 55.180 54.840 0.116 0.000 0.819 52 L CB 0.879 43.056 42.059 0.196 0.000 1.176 52 L HN 0.410 nan 8.230 nan 0.000 0.435 53 T N 1.061 115.610 114.554 -0.008 0.000 2.860 53 T HA 0.266 4.616 4.350 0.001 0.000 0.299 53 T C 1.482 176.150 174.700 -0.054 0.000 1.045 53 T CA -0.185 61.900 62.100 -0.026 0.000 1.071 53 T CB 1.007 69.860 68.868 -0.025 0.000 0.985 53 T HN 0.708 nan 8.240 nan 0.000 0.537 54 G N 1.161 109.947 108.800 -0.023 0.000 2.556 54 G HA2 -0.288 3.672 3.960 0.001 0.000 0.220 54 G HA3 -0.288 3.672 3.960 0.001 0.000 0.220 54 G C 1.193 176.029 174.900 -0.107 0.000 1.156 54 G CA 1.043 46.128 45.100 -0.025 0.000 0.766 54 G HN 0.807 nan 8.290 nan 0.000 0.583 55 D N 0.370 120.651 120.400 -0.198 0.000 2.144 55 D HA -0.038 4.603 4.640 0.001 0.000 0.199 55 D C 2.519 178.529 176.300 -0.484 0.000 0.984 55 D CA 0.991 54.782 54.000 -0.349 0.000 0.834 55 D CB -0.213 40.305 40.800 -0.470 0.000 0.955 55 D HN 0.501 nan 8.370 nan 0.000 0.465 56 E N 0.297 120.171 120.200 -0.544 0.000 2.106 56 E HA -0.059 4.291 4.350 0.001 0.000 0.192 56 E C 2.089 178.541 176.600 -0.246 0.000 0.984 56 E CA 0.861 57.034 56.400 -0.378 0.000 0.806 56 E CB -0.008 29.567 29.700 -0.208 0.000 0.750 56 E HN 0.180 nan 8.360 nan 0.000 0.458 57 A N 1.392 124.121 122.820 -0.153 0.000 1.883 57 A HA -0.221 4.100 4.320 0.001 0.000 0.217 57 A C 2.053 179.449 177.584 -0.313 0.000 1.186 57 A CA 1.456 53.429 52.037 -0.107 0.000 0.624 57 A CB -0.397 18.696 19.000 0.154 0.000 0.822 57 A HN 0.076 nan 8.150 nan 0.000 0.444 58 R N -1.306 119.071 120.500 -0.204 0.000 2.092 58 R HA -0.084 4.256 4.340 0.001 0.000 0.231 58 R C 2.102 178.238 176.300 -0.274 0.000 1.119 58 R CA 1.306 57.287 56.100 -0.198 0.000 0.970 58 R CB -0.495 29.730 30.300 -0.126 0.000 0.864 58 R HN 0.494 nan 8.270 nan 0.000 0.440 59 L N 1.180 122.229 121.223 -0.290 0.000 2.046 59 L HA -0.123 4.218 4.340 0.001 0.000 0.208 59 L C 1.910 178.589 176.870 -0.318 0.000 1.077 59 L CA 1.590 56.268 54.840 -0.270 0.000 0.747 59 L CB -0.485 41.427 42.059 -0.244 0.000 0.896 59 L HN 0.142 nan 8.230 nan 0.000 0.432 60 L N -0.648 120.297 121.223 -0.464 0.000 2.042 60 L HA -0.226 4.114 4.340 0.001 0.000 0.210 60 L C 2.627 178.979 176.870 -0.864 0.000 1.076 60 L CA 1.311 55.769 54.840 -0.637 0.000 0.749 60 L CB -0.782 40.805 42.059 -0.786 0.000 0.893 60 L HN 0.417 nan 8.230 nan 0.000 0.432 61 A N -0.265 121.943 122.820 -1.020 0.000 1.898 61 A HA -0.166 4.154 4.320 0.001 0.000 0.216 61 A C 2.513 179.926 177.584 -0.285 0.000 1.181 61 A CA 1.637 53.242 52.037 -0.720 0.000 0.620 61 A CB -0.719 18.091 19.000 -0.316 0.000 0.819 61 A HN 0.416 nan 8.150 nan 0.000 0.442 62 A N -0.239 122.468 122.820 -0.188 0.000 1.908 62 A HA -0.079 4.241 4.320 0.001 0.000 0.218 62 A C 2.161 179.737 177.584 -0.013 0.000 1.181 62 A CA 1.598 53.621 52.037 -0.023 0.000 0.627 62 A CB -0.619 18.432 19.000 0.086 0.000 0.818 62 A HN 0.480 nan 8.150 nan 0.000 0.445 63 L N 0.394 121.579 121.223 -0.062 0.000 2.141 63 L HA -0.153 4.188 4.340 0.001 0.000 0.209 63 L C 2.958 179.761 176.870 -0.111 0.000 1.094 63 L CA 1.410 56.208 54.840 -0.070 0.000 0.763 63 L CB -0.447 41.557 42.059 -0.091 0.000 0.908 63 L HN 0.606 nan 8.230 nan 0.000 0.437 64 S N -1.154 114.452 115.700 -0.156 0.000 2.419 64 S HA -0.194 4.277 4.470 0.001 0.000 0.233 64 S C 1.458 176.042 174.600 -0.027 0.000 1.016 64 S CA 1.311 59.462 58.200 -0.083 0.000 0.974 64 S CB -0.415 62.745 63.200 -0.067 0.000 0.786 64 S HN 0.341 nan 8.310 nan 0.000 0.492 65 D N 1.544 121.922 120.400 -0.036 0.000 2.264 65 D HA 0.214 4.854 4.640 0.001 0.000 0.208 65 D C 1.607 177.878 176.300 -0.048 0.000 0.966 65 D CA 1.435 55.420 54.000 -0.025 0.000 0.864 65 D CB -0.378 40.406 40.800 -0.026 0.000 0.933 65 D HN 0.656 nan 8.370 nan 0.000 0.499 66 G N -1.008 107.748 108.800 -0.074 0.000 2.231 66 G HA2 -0.236 3.725 3.960 0.001 0.000 0.206 66 G HA3 -0.236 3.725 3.960 0.001 0.000 0.206 66 G C 0.435 175.244 174.900 -0.151 0.000 0.996 66 G CA 0.084 45.128 45.100 -0.092 0.000 0.645 66 G HN 0.267 nan 8.290 nan 0.000 0.498 67 S N 0.626 116.213 115.700 -0.189 0.000 2.571 67 S HA 0.426 4.896 4.470 0.001 0.000 0.298 67 S C 0.535 174.835 174.600 -0.501 0.000 1.280 67 S CA 0.836 58.810 58.200 -0.376 0.000 1.052 67 S CB 1.227 64.208 63.200 -0.364 0.000 0.799 67 S HN 1.790 nan 8.310 nan 0.000 0.501 68 A N 2.558 124.957 122.820 -0.701 0.000 2.374 68 A HA 0.799 5.120 4.320 0.001 0.000 0.305 68 A C -1.039 176.103 177.584 -0.738 0.000 1.053 68 A CA -0.662 51.064 52.037 -0.519 0.000 0.726 68 A CB 0.709 19.544 19.000 -0.277 0.000 1.229 68 A HN 0.551 nan 8.150 nan 0.000 0.431 69 F N 0.848 120.752 119.950 -0.076 0.000 2.598 69 F HA 0.710 5.237 4.527 0.001 0.000 0.327 69 F C 0.831 176.573 175.800 -0.096 0.000 1.057 69 F CA -0.530 57.411 58.000 -0.098 0.000 0.957 69 F CB 1.963 40.910 39.000 -0.088 0.000 1.278 69 F HN 0.726 nan 8.300 nan 0.000 0.484 70 A N 1.851 124.692 122.820 0.035 0.000 2.488 70 A HA 0.511 4.832 4.320 0.001 0.000 0.249 70 A C -1.118 176.538 177.584 0.121 0.000 1.083 70 A CA -0.051 51.926 52.037 -0.100 0.000 0.768 70 A CB 0.082 18.827 19.000 -0.426 0.000 1.017 70 A HN 0.631 nan 8.150 nan 0.000 0.496 71 L N 3.212 124.605 121.223 0.284 0.000 2.409 71 L HA 0.615 4.956 4.340 0.001 0.000 0.272 71 L C -0.998 176.037 176.870 0.274 0.000 0.980 71 L CA -0.174 54.813 54.840 0.246 0.000 0.826 71 L CB 1.562 43.764 42.059 0.239 0.000 1.268 71 L HN 0.631 nan 8.230 nan 0.000 0.407 72 L N 4.335 125.687 121.223 0.214 0.000 2.322 72 L HA 0.656 4.997 4.340 0.001 0.000 0.281 72 L C -0.396 176.634 176.870 0.267 0.000 1.014 72 L CA -0.430 54.513 54.840 0.171 0.000 0.815 72 L CB 1.945 43.944 42.059 -0.101 0.000 1.247 72 L HN 0.559 nan 8.230 nan 0.000 0.421 73 T N 4.154 118.863 114.554 0.258 0.000 2.809 73 T HA 0.523 4.873 4.350 0.001 0.000 0.284 73 T C -0.258 174.668 174.700 0.376 0.000 0.992 73 T CA -0.446 61.806 62.100 0.253 0.000 0.957 73 T CB 1.311 70.235 68.868 0.094 0.000 0.942 73 T HN 0.281 nan 8.240 nan 0.000 0.439 74 L N 4.928 126.381 121.223 0.385 0.000 2.275 74 L HA 0.645 4.985 4.340 0.001 0.000 0.288 74 L C -0.587 176.464 176.870 0.302 0.000 1.046 74 L CA -0.903 54.120 54.840 0.304 0.000 0.805 74 L CB 0.450 42.623 42.059 0.191 0.000 1.193 74 L HN 0.730 nan 8.230 nan 0.000 0.426 75 Y N 0.802 121.138 120.300 0.061 0.000 2.615 75 Y HA 0.514 5.065 4.550 0.001 0.000 0.341 75 Y C -0.248 175.666 175.900 0.023 0.000 1.089 75 Y CA -1.623 56.499 58.100 0.037 0.000 1.049 75 Y CB 1.290 39.765 38.460 0.024 0.000 1.296 75 Y HN 0.399 nan 8.280 nan 0.000 0.470 76 S N 0.351 116.068 115.700 0.028 0.000 2.488 76 S HA 0.352 4.823 4.470 0.001 0.000 0.278 76 S C 0.820 175.329 174.600 -0.152 0.000 1.259 76 S CA 0.215 58.381 58.200 -0.057 0.000 1.061 76 S CB -0.302 62.926 63.200 0.046 0.000 0.910 76 S HN 1.258 nan 8.310 nan 0.000 0.491 77 G N 3.764 112.417 108.800 -0.245 0.000 3.383 77 G HA2 0.224 4.185 3.960 0.001 0.000 0.251 77 G HA3 0.224 4.185 3.960 0.001 0.000 0.251 77 G C 0.066 174.900 174.900 -0.111 0.000 1.203 77 G CA -0.396 44.572 45.100 -0.220 0.000 0.852 77 G HN 0.639 nan 8.290 nan 0.000 0.531 78 S N 0.371 116.025 115.700 -0.076 0.000 2.537 78 S HA 0.287 4.757 4.470 0.001 0.000 0.275 78 S C 1.255 175.798 174.600 -0.094 0.000 1.272 78 S CA -0.758 57.380 58.200 -0.103 0.000 1.050 78 S CB 1.420 64.577 63.200 -0.071 0.000 0.961 78 S HN 0.218 nan 8.310 nan 0.000 0.496 79 R N 1.529 121.895 120.500 -0.222 0.000 2.241 79 R HA -0.017 4.323 4.340 0.001 0.000 0.224 79 R C 0.325 176.635 176.300 0.016 0.000 1.101 79 R CA 1.070 57.068 56.100 -0.170 0.000 0.995 79 R CB -0.371 29.753 30.300 -0.293 0.000 0.870 79 R HN 0.573 nan 8.270 nan 0.000 0.463 80 F N 0.049 120.009 119.950 0.018 0.000 2.693 80 F HA 0.179 4.707 4.527 0.001 0.000 0.303 80 F C 1.226 177.038 175.800 0.021 0.000 1.097 80 F CA -0.974 57.036 58.000 0.017 0.000 1.330 80 F CB -0.557 38.450 39.000 0.012 0.000 1.067 80 F HN -0.197 nan 8.300 nan 0.000 0.565 81 S N 0.677 116.477 115.700 0.167 0.000 2.713 81 S HA 0.390 4.860 4.470 0.001 0.000 0.283 81 S C 1.148 175.813 174.600 0.108 0.000 1.161 81 S CA -0.831 57.439 58.200 0.117 0.000 0.999 81 S CB 1.365 64.616 63.200 0.084 0.000 1.039 81 S HN 0.432 nan 8.310 nan 0.000 0.548 82 R N 0.019 120.573 120.500 0.090 0.000 2.313 82 R HA 0.318 4.659 4.340 0.001 0.000 0.199 82 R C 1.077 177.433 176.300 0.094 0.000 0.958 82 R CA 0.370 56.518 56.100 0.080 0.000 1.047 82 R CB -1.124 29.213 30.300 0.060 0.000 0.955 82 R HN 1.277 nan 8.270 nan 0.000 0.481 83 G N 2.280 111.157 108.800 0.128 0.000 2.246 83 G HA2 -0.326 3.634 3.960 0.001 0.000 0.273 83 G HA3 -0.326 3.634 3.960 0.001 0.000 0.273 83 G C -0.165 174.852 174.900 0.197 0.000 1.055 83 G CA 0.418 45.651 45.100 0.222 0.000 0.851 83 G HN 0.726 nan 8.290 nan 0.000 0.500 84 E N -0.104 120.175 120.200 0.132 0.000 2.404 84 E HA 0.334 4.684 4.350 0.001 0.000 0.261 84 E C 0.428 177.103 176.600 0.125 0.000 1.074 84 E CA -0.525 55.931 56.400 0.094 0.000 0.917 84 E CB 1.394 31.136 29.700 0.070 0.000 0.965 84 E HN 0.292 nan 8.360 nan 0.000 0.433 85 V N 3.646 123.603 119.914 0.073 0.000 2.585 85 V HA -0.042 4.079 4.120 0.001 0.000 0.296 85 V C 1.300 177.453 176.094 0.097 0.000 1.035 85 V CA 0.155 62.502 62.300 0.078 0.000 1.084 85 V CB 0.336 32.137 31.823 -0.036 0.000 0.953 85 V HN 0.634 nan 8.190 nan 0.000 0.483 86 L N 4.325 125.632 121.223 0.141 0.000 2.575 86 L HA 0.391 4.731 4.340 0.001 0.000 0.228 86 L C -0.093 176.917 176.870 0.234 0.000 1.075 86 L CA 0.355 55.282 54.840 0.144 0.000 0.867 86 L CB 0.266 42.392 42.059 0.112 0.000 1.097 86 L HN 0.646 nan 8.230 nan 0.000 0.485 87 Y N -0.006 120.337 120.300 0.072 0.000 2.522 87 Y HA 0.450 5.000 4.550 0.001 0.000 0.326 87 Y C -1.288 174.704 175.900 0.154 0.000 1.198 87 Y CA -1.301 56.858 58.100 0.098 0.000 1.112 87 Y CB 1.238 39.740 38.460 0.070 0.000 1.342 87 Y HN -0.143 nan 8.280 nan 0.000 0.460 88 R N 3.617 123.991 120.500 -0.211 0.000 2.744 88 R HA 0.560 4.900 4.340 0.001 0.000 0.279 88 R C -2.198 174.070 176.300 -0.055 0.000 0.977 88 R CA -1.203 54.882 56.100 -0.025 0.000 0.906 88 R CB 3.093 33.364 30.300 -0.049 0.000 1.197 88 R HN 0.662 nan 8.270 nan 0.000 0.463 89 Y N -0.031 120.303 120.300 0.057 0.000 2.534 89 Y HA 0.521 5.071 4.550 0.001 0.000 0.345 89 Y C -1.095 174.851 175.900 0.077 0.000 1.031 89 Y CA -0.346 57.812 58.100 0.096 0.000 1.022 89 Y CB 2.510 41.189 38.460 0.365 0.000 1.292 89 Y HN 0.643 nan 8.280 nan 0.000 0.459 90 S N 2.073 117.428 115.700 -0.575 0.000 2.596 90 S HA 0.324 4.795 4.470 0.001 0.000 0.270 90 S C -1.094 173.163 174.600 -0.571 0.000 1.155 90 S CA -0.594 57.388 58.200 -0.364 0.000 0.827 90 S CB 0.917 64.023 63.200 -0.158 0.000 1.130 90 S HN 0.830 nan 8.310 nan 0.000 0.467 91 N N 1.703 120.237 118.700 -0.276 0.000 2.273 91 N HA 0.282 5.022 4.740 0.001 0.000 0.231 91 N C 1.221 176.582 175.510 -0.248 0.000 1.134 91 N CA 0.419 53.338 53.050 -0.217 0.000 0.856 91 N CB -0.064 38.380 38.487 -0.070 0.000 1.068 91 N HN 0.561 nan 8.380 nan 0.000 0.510 92 A N 0.825 123.407 122.820 -0.397 0.000 1.909 92 A HA 0.063 4.384 4.320 0.001 0.000 0.221 92 A C 1.801 179.087 177.584 -0.498 0.000 1.223 92 A CA 2.180 53.726 52.037 -0.817 0.000 0.658 92 A CB -1.550 16.761 19.000 -1.148 0.000 0.831 92 A HN 0.841 nan 8.150 nan 0.000 0.462 93 G N -2.481 106.122 108.800 -0.328 0.000 2.611 93 G HA2 -0.196 3.765 3.960 0.001 0.000 0.301 93 G HA3 -0.196 3.765 3.960 0.001 0.000 0.301 93 G C 1.264 176.066 174.900 -0.164 0.000 1.233 93 G CA 2.816 47.802 45.100 -0.190 0.000 0.993 93 G HN 1.541 nan 8.290 nan 0.000 0.553 94 R N -0.602 119.835 120.500 -0.106 0.000 2.091 94 R HA 0.303 4.644 4.340 0.001 0.000 0.238 94 R C 3.450 179.704 176.300 -0.077 0.000 1.136 94 R CA 3.223 59.279 56.100 -0.073 0.000 0.959 94 R CB -1.578 28.697 30.300 -0.042 0.000 0.856 94 R HN 2.328 nan 8.270 nan 0.000 0.437 95 A N 0.877 123.648 122.820 -0.082 0.000 1.909 95 A HA -0.015 4.306 4.320 0.001 0.000 0.221 95 A C 2.768 180.312 177.584 -0.066 0.000 1.223 95 A CA 2.800 54.818 52.037 -0.030 0.000 0.658 95 A CB -1.069 17.954 19.000 0.039 0.000 0.831 95 A HN 1.259 nan 8.150 nan 0.000 0.462 96 A N -2.254 120.422 122.820 -0.239 0.000 2.206 96 A HA 0.396 4.717 4.320 0.001 0.000 0.211 96 A C 1.904 179.408 177.584 -0.134 0.000 1.158 96 A CA 1.259 53.165 52.037 -0.219 0.000 0.761 96 A CB -1.043 17.723 19.000 -0.390 0.000 0.801 96 A HN 2.200 nan 8.150 nan 0.000 0.473 97 G N -0.579 108.160 108.800 -0.103 0.000 2.176 97 G HA2 -0.193 3.768 3.960 0.001 0.000 0.252 97 G HA3 -0.193 3.768 3.960 0.001 0.000 0.252 97 G C -0.067 174.787 174.900 -0.076 0.000 1.024 97 G CA 0.078 45.135 45.100 -0.072 0.000 0.755 97 G HN 0.297 nan 8.290 nan 0.000 0.507 98 I N 0.924 121.439 120.570 -0.091 0.000 2.581 98 I HA 0.065 4.236 4.170 0.001 0.000 0.285 98 I C 1.661 177.766 176.117 -0.019 0.000 1.129 98 I CA 0.292 61.563 61.300 -0.048 0.000 1.397 98 I CB 0.635 38.619 38.000 -0.026 0.000 1.399 98 I HN 0.382 nan 8.210 nan 0.000 0.537 99 Q N 3.936 123.737 119.800 0.003 0.000 2.187 99 Q HA -0.007 4.333 4.340 0.001 0.000 0.199 99 Q C 0.119 176.110 176.000 -0.016 0.000 0.957 99 Q CA 1.067 56.870 55.803 0.001 0.000 0.857 99 Q CB 0.212 28.959 28.738 0.014 0.000 0.929 99 Q HN 0.663 nan 8.270 nan 0.000 0.453 100 C N 1.400 120.709 119.300 0.015 0.000 2.317 100 C HA 0.268 4.729 4.460 0.001 0.000 0.306 100 C C 0.866 175.786 174.990 -0.117 0.000 1.087 100 C CA -1.029 57.907 59.018 -0.137 0.000 1.529 100 C CB -0.411 27.169 27.740 -0.267 0.000 1.880 100 C HN 0.406 nan 8.230 nan 0.000 0.417 101 N N 1.402 120.034 118.700 -0.114 0.000 2.459 101 N HA -0.087 4.654 4.740 0.001 0.000 0.181 101 N C 1.319 176.769 175.510 -0.101 0.000 1.046 101 N CA 0.996 54.001 53.050 -0.074 0.000 0.904 101 N CB 0.062 38.523 38.487 -0.043 0.000 0.964 101 N HN 0.572 nan 8.380 nan 0.000 0.444 102 D N -0.629 119.629 120.400 -0.237 0.000 2.203 102 D HA -0.163 4.477 4.640 0.001 0.000 0.199 102 D C 0.454 176.715 176.300 -0.065 0.000 0.997 102 D CA 1.028 54.887 54.000 -0.235 0.000 0.863 102 D CB -0.120 40.348 40.800 -0.554 0.000 0.928 102 D HN 0.334 nan 8.370 nan 0.000 0.458 103 F N -0.475 119.339 119.950 -0.226 0.000 2.639 103 F HA 0.228 4.755 4.527 0.001 0.000 0.302 103 F C 1.610 176.919 175.800 -0.818 0.000 1.097 103 F CA -1.182 56.487 58.000 -0.552 0.000 1.294 103 F CB -0.500 38.015 39.000 -0.808 0.000 1.027 103 F HN -0.147 nan 8.300 nan 0.000 0.550 104 I N 1.303 121.736 120.570 -0.229 0.000 2.208 104 I HA -0.240 3.930 4.170 0.001 0.000 0.245 104 I C 2.368 178.424 176.117 -0.101 0.000 1.097 104 I CA 1.597 62.819 61.300 -0.130 0.000 1.363 104 I CB -0.612 37.298 38.000 -0.150 0.000 1.051 104 I HN 0.044 nan 8.210 nan 0.000 0.413 105 A N 0.035 122.807 122.820 -0.079 0.000 1.933 105 A HA -0.136 4.184 4.320 0.001 0.000 0.218 105 A C 2.316 179.845 177.584 -0.091 0.000 1.175 105 A CA 1.718 53.655 52.037 -0.166 0.000 0.628 105 A CB -0.954 17.856 19.000 -0.316 0.000 0.814 105 A HN 0.502 nan 8.150 nan 0.000 0.444 106 L N -1.733 119.437 121.223 -0.089 0.000 2.093 106 L HA -0.190 4.151 4.340 0.001 0.000 0.208 106 L C 2.543 179.461 176.870 0.079 0.000 1.085 106 L CA 1.152 55.959 54.840 -0.055 0.000 0.755 106 L CB -0.564 41.391 42.059 -0.173 0.000 0.904 106 L HN 0.448 nan 8.230 nan 0.000 0.435 107 Y N -0.241 120.105 120.300 0.077 0.000 2.200 107 Y HA -0.173 4.377 4.550 0.001 0.000 0.290 107 Y C 2.369 178.334 175.900 0.108 0.000 1.137 107 Y CA 0.686 58.838 58.100 0.087 0.000 1.163 107 Y CB -0.849 37.642 38.460 0.052 0.000 0.988 107 Y HN 0.055 nan 8.280 nan 0.000 0.518 108 L N -0.255 121.115 121.223 0.245 0.000 2.056 108 L HA -0.226 4.115 4.340 0.001 0.000 0.207 108 L C 2.270 179.336 176.870 0.327 0.000 1.078 108 L CA 1.694 56.689 54.840 0.260 0.000 0.749 108 L CB -0.690 41.497 42.059 0.212 0.000 0.901 108 L HN 0.216 nan 8.230 nan 0.000 0.433 109 N N -0.301 118.526 118.700 0.212 0.000 2.094 109 N HA -0.303 4.438 4.740 0.001 0.000 0.191 109 N C 1.962 177.619 175.510 0.244 0.000 1.023 109 N CA 1.788 54.954 53.050 0.194 0.000 0.857 109 N CB -0.089 38.471 38.487 0.122 0.000 1.013 109 N HN 0.324 nan 8.380 nan 0.000 0.426 110 H N -0.339 118.818 119.070 0.145 0.000 2.333 110 H HA 0.127 4.683 4.556 0.001 0.000 0.302 110 H C 1.913 177.308 175.328 0.112 0.000 1.075 110 H CA 1.563 57.685 56.048 0.125 0.000 1.348 110 H CB -0.278 29.558 29.762 0.124 0.000 1.393 110 H HN 0.216 nan 8.280 nan 0.000 0.509 111 L N -1.017 120.249 121.223 0.072 0.000 2.083 111 L HA -0.146 4.195 4.340 0.001 0.000 0.209 111 L C 2.015 178.793 176.870 -0.153 0.000 1.083 111 L CA 1.031 55.807 54.840 -0.107 0.000 0.752 111 L CB -0.463 41.521 42.059 -0.126 0.000 0.899 111 L HN 0.242 nan 8.230 nan 0.000 0.433 112 F N 0.053 119.993 119.950 -0.018 0.000 2.146 112 F HA -0.134 4.394 4.527 0.001 0.000 0.298 112 F C 2.617 178.403 175.800 -0.023 0.000 1.096 112 F CA 1.167 59.160 58.000 -0.012 0.000 1.275 112 F CB -0.621 38.386 39.000 0.012 0.000 1.008 112 F HN -0.017 nan 8.300 nan 0.000 0.480 113 A N -0.643 122.268 122.820 0.151 0.000 1.908 113 A HA -0.196 4.125 4.320 0.001 0.000 0.218 113 A C 1.990 179.579 177.584 0.008 0.000 1.181 113 A CA 1.375 53.459 52.037 0.077 0.000 0.627 113 A CB -0.544 18.501 19.000 0.075 0.000 0.818 113 A HN 0.293 nan 8.150 nan 0.000 0.445 114 Q N -1.210 118.537 119.800 -0.089 0.000 2.444 114 Q HA 0.135 4.475 4.340 0.001 0.000 0.206 114 Q C 1.190 177.155 176.000 -0.059 0.000 0.948 114 Q CA 0.710 56.457 55.803 -0.093 0.000 0.946 114 Q CB -0.262 28.355 28.738 -0.202 0.000 1.027 114 Q HN 0.969 nan 8.270 nan 0.000 0.513 115 G N 1.074 109.849 108.800 -0.042 0.000 2.179 115 G HA2 -0.272 3.688 3.960 0.001 0.000 0.257 115 G HA3 -0.272 3.688 3.960 0.001 0.000 0.257 115 G C 0.654 175.497 174.900 -0.095 0.000 1.010 115 G CA 0.553 45.631 45.100 -0.037 0.000 0.736 115 G HN 0.430 nan 8.290 nan 0.000 0.513 116 L N -0.801 120.326 121.223 -0.160 0.000 2.529 116 L HA 0.338 4.679 4.340 0.001 0.000 0.223 116 L C 1.274 178.006 176.870 -0.230 0.000 1.113 116 L CA 0.805 55.541 54.840 -0.173 0.000 0.861 116 L CB 0.038 41.992 42.059 -0.176 0.000 1.012 116 L HN 0.437 nan 8.230 nan 0.000 0.461 117 V N -2.034 117.661 119.914 -0.365 0.000 3.130 117 V HA 0.646 4.767 4.120 0.001 0.000 0.310 117 V C -0.560 175.252 176.094 -0.470 0.000 1.158 117 V CA -1.079 60.942 62.300 -0.465 0.000 1.029 117 V CB 2.390 33.798 31.823 -0.691 0.000 1.057 117 V HN 0.141 nan 8.190 nan 0.000 0.436 118 I N -0.445 119.975 120.570 -0.250 0.000 3.002 118 I HA 1.021 5.191 4.170 0.001 0.000 0.310 118 I C -0.137 176.123 176.117 0.238 0.000 1.087 118 I CA -1.164 60.166 61.300 0.051 0.000 1.017 118 I CB 2.227 40.252 38.000 0.042 0.000 1.226 118 I HN 0.980 nan 8.210 nan 0.000 0.443 119 A N 2.805 125.853 122.820 0.379 0.000 2.258 119 A HA 0.723 5.043 4.320 0.001 0.000 0.316 119 A C -0.003 177.663 177.584 0.137 0.000 1.279 119 A CA -0.283 51.918 52.037 0.274 0.000 0.876 119 A CB 0.438 19.554 19.000 0.193 0.000 1.170 119 A HN 0.918 nan 8.150 nan 0.000 0.520 120 S N 2.046 117.810 115.700 0.106 0.000 2.768 120 S HA 0.597 5.067 4.470 0.001 0.000 0.300 120 S C -0.230 174.416 174.600 0.077 0.000 1.122 120 S CA -0.671 57.571 58.200 0.070 0.000 0.995 120 S CB 0.511 63.739 63.200 0.046 0.000 1.195 120 S HN 0.548 nan 8.310 nan 0.000 0.547 121 D N 0.472 120.913 120.400 0.069 0.000 2.390 121 D HA 0.179 4.820 4.640 0.001 0.000 0.236 121 D C -0.108 176.273 176.300 0.136 0.000 1.189 121 D CA -0.136 53.922 54.000 0.098 0.000 0.887 121 D CB -0.130 40.728 40.800 0.096 0.000 1.198 121 D HN 0.485 nan 8.370 nan 0.000 0.444 122 F N 1.103 121.055 119.950 0.005 0.000 2.579 122 F HA -0.074 4.454 4.527 0.001 0.000 0.397 122 F C 0.335 176.198 175.800 0.105 0.000 1.027 122 F CA 0.523 58.528 58.000 0.007 0.000 1.217 122 F CB 0.123 39.060 39.000 -0.105 0.000 0.986 122 F HN -0.048 nan 8.300 nan 0.000 0.551 123 T N 7.637 121.847 114.554 -0.573 0.000 2.756 123 T HA 0.097 4.448 4.350 0.001 0.000 0.290 123 T C 1.049 175.268 174.700 -0.801 0.000 0.985 123 T CA -0.521 61.293 62.100 -0.477 0.000 0.955 123 T CB 1.376 70.108 68.868 -0.228 0.000 0.930 123 T HN 0.666 nan 8.240 nan 0.000 0.451 124 E N 1.900 121.810 120.200 -0.483 0.000 2.097 124 E HA -0.154 4.197 4.350 0.001 0.000 0.196 124 E C 2.307 178.833 176.600 -0.124 0.000 1.000 124 E CA 1.308 57.603 56.400 -0.175 0.000 0.804 124 E CB -0.159 29.593 29.700 0.086 0.000 0.740 124 E HN 0.691 nan 8.360 nan 0.000 0.454 125 S N 0.228 115.844 115.700 -0.140 0.000 2.402 125 S HA -0.152 4.319 4.470 0.001 0.000 0.233 125 S C 1.815 176.326 174.600 -0.149 0.000 1.030 125 S CA 0.937 59.068 58.200 -0.115 0.000 1.003 125 S CB -0.141 62.988 63.200 -0.119 0.000 0.813 125 S HN 0.254 nan 8.310 nan 0.000 0.477 126 L N 0.677 121.753 121.223 -0.246 0.000 2.628 126 L HA 0.335 4.675 4.340 0.001 0.000 0.229 126 L C 2.339 179.002 176.870 -0.345 0.000 1.137 126 L CA -0.061 54.552 54.840 -0.378 0.000 0.909 126 L CB -0.303 41.374 42.059 -0.637 0.000 1.137 126 L HN 0.295 nan 8.230 nan 0.000 0.470 127 R N 0.499 120.991 120.500 -0.013 0.000 2.134 127 R HA -0.230 4.110 4.340 0.001 0.000 0.248 127 R C 1.955 178.358 176.300 0.171 0.000 1.143 127 R CA 2.476 58.751 56.100 0.292 0.000 0.957 127 R CB -0.287 30.185 30.300 0.287 0.000 0.867 127 R HN 0.242 nan 8.270 nan 0.000 0.441 128 T N 0.791 115.373 114.554 0.046 0.000 2.777 128 T HA -0.108 4.242 4.350 0.001 0.000 0.266 128 T C 1.223 175.924 174.700 0.002 0.000 1.040 128 T CA 1.411 63.532 62.100 0.034 0.000 1.141 128 T CB -0.334 68.541 68.868 0.011 0.000 0.868 128 T HN 0.379 nan 8.240 nan 0.000 0.444 129 D N 0.419 120.764 120.400 -0.093 0.000 2.123 129 D HA -0.115 4.525 4.640 0.001 0.000 0.196 129 D C 1.921 178.171 176.300 -0.084 0.000 0.992 129 D CA 1.290 55.210 54.000 -0.132 0.000 0.833 129 D CB -0.215 40.435 40.800 -0.251 0.000 0.954 129 D HN 0.422 nan 8.370 nan 0.000 0.455 130 Y N 1.676 122.005 120.300 0.048 0.000 2.181 130 Y HA -0.130 4.420 4.550 0.001 0.000 0.288 130 Y C 2.437 178.354 175.900 0.028 0.000 1.146 130 Y CA 0.812 58.943 58.100 0.052 0.000 1.164 130 Y CB -0.601 37.934 38.460 0.125 0.000 0.982 130 Y HN 0.050 nan 8.280 nan 0.000 0.515 131 E N -0.105 120.212 120.200 0.195 0.000 2.110 131 E HA -0.168 4.183 4.350 0.001 0.000 0.193 131 E C 2.175 178.821 176.600 0.076 0.000 0.988 131 E CA 1.145 57.615 56.400 0.117 0.000 0.804 131 E CB -0.321 29.440 29.700 0.101 0.000 0.745 131 E HN 0.408 nan 8.360 nan 0.000 0.458 132 L N 0.326 121.588 121.223 0.066 0.000 2.005 132 L HA -0.219 4.122 4.340 0.001 0.000 0.207 132 L C 2.645 179.558 176.870 0.072 0.000 1.072 132 L CA 0.911 55.786 54.840 0.059 0.000 0.744 132 L CB -0.544 41.542 42.059 0.046 0.000 0.895 132 L HN 0.329 nan 8.230 nan 0.000 0.433 133 C N 0.098 119.448 119.300 0.084 0.000 2.403 133 C HA -0.196 4.264 4.460 0.001 0.000 0.277 133 C C 2.607 177.528 174.990 -0.116 0.000 1.248 133 C CA 0.874 59.957 59.018 0.108 0.000 1.762 133 C CB -0.936 26.882 27.740 0.129 0.000 2.014 133 C HN 0.508 nan 8.230 nan 0.000 0.486 134 E N -0.045 120.086 120.200 -0.115 0.000 2.204 134 E HA -0.091 4.259 4.350 0.001 0.000 0.195 134 E C 2.276 178.922 176.600 0.077 0.000 0.990 134 E CA 1.217 57.547 56.400 -0.116 0.000 0.821 134 E CB -0.248 29.448 29.700 -0.007 0.000 0.750 134 E HN 0.766 nan 8.360 nan 0.000 0.477 135 G N 0.487 109.321 108.800 0.057 0.000 2.683 135 G HA2 -0.083 3.877 3.960 0.001 0.000 0.213 135 G HA3 -0.083 3.877 3.960 0.001 0.000 0.213 135 G C 0.245 175.182 174.900 0.062 0.000 1.142 135 G CA -0.244 44.897 45.100 0.068 0.000 0.793 135 G HN 0.064 nan 8.290 nan 0.000 0.534 136 D N 0.538 120.969 120.400 0.052 0.000 2.472 136 D HA 0.152 4.792 4.640 0.001 0.000 0.237 136 D C 1.428 177.732 176.300 0.007 0.000 1.141 136 D CA 0.067 54.090 54.000 0.039 0.000 0.875 136 D CB 1.473 42.308 40.800 0.059 0.000 1.192 136 D HN -0.058 nan 8.370 nan 0.000 0.450 137 S N 1.260 116.969 115.700 0.015 0.000 2.359 137 S HA -0.194 4.276 4.470 0.001 0.000 0.223 137 S C 1.223 175.800 174.600 -0.037 0.000 1.039 137 S CA 1.243 59.440 58.200 -0.005 0.000 1.042 137 S CB -0.042 63.165 63.200 0.012 0.000 0.915 137 S HN 0.484 nan 8.310 nan 0.000 0.439 138 D N 0.085 120.474 120.400 -0.018 0.000 2.144 138 D HA -0.040 4.600 4.640 0.001 0.000 0.200 138 D C 1.556 177.783 176.300 -0.122 0.000 0.978 138 D CA 0.636 54.633 54.000 -0.004 0.000 0.833 138 D CB -0.366 40.534 40.800 0.166 0.000 0.961 138 D HN 0.375 nan 8.370 nan 0.000 0.470 139 F N 1.739 121.439 119.950 -0.417 0.000 2.075 139 F HA -0.097 4.430 4.527 0.001 0.000 0.297 139 F C 2.276 177.917 175.800 -0.265 0.000 1.113 139 F CA 1.398 59.147 58.000 -0.418 0.000 1.218 139 F CB 0.034 38.663 39.000 -0.620 0.000 0.984 139 F HN -0.217 nan 8.300 nan 0.000 0.472 140 R N 0.222 120.608 120.500 -0.190 0.000 2.115 140 R HA -0.124 4.217 4.340 0.001 0.000 0.230 140 R C 2.173 178.308 176.300 -0.275 0.000 1.111 140 R CA 1.355 57.327 56.100 -0.215 0.000 0.976 140 R CB -0.242 30.029 30.300 -0.049 0.000 0.870 140 R HN 0.308 nan 8.270 nan 0.000 0.445 141 K N 0.263 120.519 120.400 -0.241 0.000 2.025 141 K HA -0.070 4.250 4.320 0.001 0.000 0.207 141 K C 2.118 178.530 176.600 -0.315 0.000 1.049 141 K CA 1.434 57.590 56.287 -0.218 0.000 0.933 141 K CB -0.149 32.264 32.500 -0.145 0.000 0.714 141 K HN 0.098 nan 8.250 nan 0.000 0.438 142 A N 1.220 123.746 122.820 -0.490 0.000 1.902 142 A HA -0.276 4.044 4.320 0.001 0.000 0.217 142 A C 2.165 179.403 177.584 -0.576 0.000 1.181 142 A CA 1.703 53.336 52.037 -0.674 0.000 0.623 142 A CB -0.624 17.512 19.000 -1.440 0.000 0.818 142 A HN 0.397 nan 8.150 nan 0.000 0.443 143 Q N -0.569 118.829 119.800 -0.670 0.000 2.061 143 Q HA -0.167 4.173 4.340 0.001 0.000 0.204 143 Q C 2.183 177.996 176.000 -0.312 0.000 0.984 143 Q CA 1.836 57.325 55.803 -0.524 0.000 0.846 143 Q CB -0.350 28.015 28.738 -0.621 0.000 0.902 143 Q HN 0.608 nan 8.270 nan 0.000 0.421 144 A N 0.606 123.264 122.820 -0.270 0.000 1.898 144 A HA -0.201 4.120 4.320 0.001 0.000 0.216 144 A C 1.793 179.274 177.584 -0.172 0.000 1.181 144 A CA 1.489 53.413 52.037 -0.188 0.000 0.620 144 A CB -0.510 18.399 19.000 -0.153 0.000 0.819 144 A HN 0.529 nan 8.150 nan 0.000 0.442 145 E N -0.191 119.903 120.200 -0.176 0.000 2.058 145 E HA -0.195 4.155 4.350 0.001 0.000 0.194 145 E C 1.936 178.480 176.600 -0.093 0.000 0.997 145 E CA 1.411 57.739 56.400 -0.121 0.000 0.801 145 E CB -0.306 29.328 29.700 -0.110 0.000 0.746 145 E HN 0.625 nan 8.360 nan 0.000 0.450 146 L N 0.523 121.673 121.223 -0.122 0.000 2.141 146 L HA -0.199 4.141 4.340 0.001 0.000 0.209 146 L C 2.679 179.500 176.870 -0.081 0.000 1.094 146 L CA 0.817 55.616 54.840 -0.069 0.000 0.763 146 L CB -0.201 41.795 42.059 -0.104 0.000 0.908 146 L HN 0.128 nan 8.230 nan 0.000 0.437 147 Q N 0.846 120.566 119.800 -0.132 0.000 2.096 147 Q HA -0.210 4.131 4.340 0.001 0.000 0.204 147 Q C 2.048 177.953 176.000 -0.157 0.000 0.982 147 Q CA 1.748 57.472 55.803 -0.132 0.000 0.850 147 Q CB -0.283 28.374 28.738 -0.136 0.000 0.901 147 Q HN 0.455 nan 8.270 nan 0.000 0.422 148 I N 0.012 120.438 120.570 -0.239 0.000 2.185 148 I HA -0.336 3.835 4.170 0.001 0.000 0.246 148 I C 1.773 177.638 176.117 -0.421 0.000 1.088 148 I CA 1.602 62.665 61.300 -0.396 0.000 1.347 148 I CB -0.297 37.319 38.000 -0.640 0.000 1.041 148 I HN 0.383 nan 8.210 nan 0.000 0.415 149 H N -0.819 118.220 119.070 -0.052 0.000 2.740 149 H HA 0.398 4.954 4.556 0.001 0.000 0.265 149 H C 0.243 175.546 175.328 -0.042 0.000 0.978 149 H CA 0.249 56.273 56.048 -0.041 0.000 1.198 149 H CB 0.604 30.345 29.762 -0.035 0.000 1.467 149 H HN 0.233 nan 8.280 nan 0.000 0.511 150 L N 3.417 124.654 121.223 0.023 0.000 2.457 150 L HA 0.214 4.554 4.340 0.001 0.000 0.252 150 L C -1.616 175.221 176.870 -0.054 0.000 1.132 150 L CA -1.398 53.435 54.840 -0.012 0.000 0.938 150 L CB 2.295 44.343 42.059 -0.017 0.000 1.246 150 L HN -0.092 nan 8.230 nan 0.000 0.476 151 P HA -0.160 nan 4.420 nan 0.000 0.218 151 P C 0.609 177.860 177.300 -0.082 0.000 1.149 151 P CA 1.124 64.183 63.100 -0.069 0.000 0.817 151 P CB 0.271 31.937 31.700 -0.057 0.000 0.785 152 K N -0.105 120.243 120.400 -0.088 0.000 2.665 152 K HA 0.108 4.429 4.320 0.001 0.000 0.214 152 K C 0.433 176.940 176.600 -0.156 0.000 1.032 152 K CA -0.650 55.569 56.287 -0.113 0.000 1.198 152 K CB -0.650 31.782 32.500 -0.113 0.000 0.941 152 K HN 0.051 nan 8.250 nan 0.000 0.491 153 L N 1.487 122.623 121.223 -0.144 0.000 2.628 153 L HA -0.064 4.276 4.340 0.001 0.000 0.274 153 L C -0.327 176.399 176.870 -0.241 0.000 1.209 153 L CA 0.966 55.697 54.840 -0.181 0.000 0.930 153 L CB 0.370 42.350 42.059 -0.131 0.000 1.183 153 L HN 0.009 nan 8.230 nan 0.000 0.492 154 S N 5.568 121.004 115.700 -0.441 0.000 2.621 154 S HA 0.663 5.134 4.470 0.001 0.000 0.302 154 S C -0.514 173.927 174.600 -0.264 0.000 1.093 154 S CA -0.595 57.314 58.200 -0.485 0.000 1.017 154 S CB 1.724 64.368 63.200 -0.927 0.000 1.077 154 S HN 0.659 nan 8.310 nan 0.000 0.517 155 I N 1.435 122.020 120.570 0.024 0.000 2.509 155 I HA 0.554 4.724 4.170 0.001 0.000 0.293 155 I C -0.830 175.463 176.117 0.293 0.000 1.020 155 I CA -0.737 60.699 61.300 0.227 0.000 1.088 155 I CB 1.170 39.297 38.000 0.210 0.000 1.267 155 I HN 0.463 nan 8.210 nan 0.000 0.430 156 R N 6.512 127.193 120.500 0.302 0.000 2.480 156 R HA 0.512 4.853 4.340 0.001 0.000 0.306 156 R C -1.080 175.259 176.300 0.065 0.000 0.958 156 R CA -0.852 55.337 56.100 0.149 0.000 0.861 156 R CB 1.803 32.123 30.300 0.032 0.000 1.171 156 R HN 0.627 nan 8.270 nan 0.000 0.445 157 R N 2.469 122.944 120.500 -0.043 0.000 2.221 157 R HA 0.228 4.568 4.340 0.001 0.000 0.327 157 R C -0.327 175.935 176.300 -0.063 0.000 1.033 157 R CA -0.106 55.884 56.100 -0.183 0.000 0.887 157 R CB 1.281 31.215 30.300 -0.610 0.000 1.057 157 R HN 0.569 nan 8.270 nan 0.000 0.455 158 E N 0.590 120.854 120.200 0.106 0.000 2.446 158 E HA 0.409 4.760 4.350 0.001 0.000 0.267 158 E C -0.938 175.829 176.600 0.277 0.000 0.955 158 E CA -0.942 55.556 56.400 0.164 0.000 0.842 158 E CB 2.363 32.133 29.700 0.115 0.000 1.504 158 E HN 0.310 nan 8.360 nan 0.000 0.438 159 T N 1.309 115.978 114.554 0.191 0.000 2.841 159 T HA 0.370 4.720 4.350 0.001 0.000 0.285 159 T C -1.048 173.736 174.700 0.139 0.000 0.991 159 T CA -0.627 61.563 62.100 0.149 0.000 0.966 159 T CB 0.865 69.773 68.868 0.068 0.000 0.962 159 T HN 0.208 nan 8.240 nan 0.000 0.438 160 L N 4.651 125.963 121.223 0.148 0.000 2.290 160 L HA 0.634 4.975 4.340 0.001 0.000 0.284 160 L C -0.109 176.794 176.870 0.055 0.000 1.078 160 L CA 0.314 55.246 54.840 0.152 0.000 0.815 160 L CB 0.079 42.263 42.059 0.208 0.000 1.162 160 L HN 0.607 nan 8.230 nan 0.000 0.435 161 R N 4.104 124.605 120.500 0.002 0.000 2.817 161 R HA 0.501 4.841 4.340 0.001 0.000 0.268 161 R C -1.077 175.169 176.300 -0.090 0.000 1.027 161 R CA -1.168 54.903 56.100 -0.050 0.000 0.928 161 R CB 1.681 31.953 30.300 -0.047 0.000 1.228 161 R HN 0.639 nan 8.270 nan 0.000 0.469 162 I N 1.150 121.664 120.570 -0.094 0.000 2.720 162 I HA 0.097 4.268 4.170 0.001 0.000 0.287 162 I C 0.333 176.394 176.117 -0.093 0.000 1.090 162 I CA 0.383 61.614 61.300 -0.114 0.000 1.384 162 I CB 1.030 38.970 38.000 -0.101 0.000 1.420 162 I HN 0.786 nan 8.210 nan 0.000 0.575 163 S N 5.330 120.970 115.700 -0.101 0.000 2.745 163 S HA 0.561 5.032 4.470 0.001 0.000 0.292 163 S C -2.039 172.533 174.600 -0.046 0.000 1.133 163 S CA -1.123 57.035 58.200 -0.069 0.000 0.998 163 S CB 1.505 64.657 63.200 -0.079 0.000 1.087 163 S HN 0.476 nan 8.310 nan 0.000 0.551 164 P HA -0.000 nan 4.420 nan 0.000 0.218 164 P C 1.407 178.697 177.300 -0.017 0.000 1.149 164 P CA 0.982 64.071 63.100 -0.017 0.000 0.817 164 P CB -0.084 31.610 31.700 -0.010 0.000 0.785 165 L N -1.399 119.808 121.223 -0.027 0.000 2.093 165 L HA -0.062 4.279 4.340 0.001 0.000 0.208 165 L C 2.620 179.467 176.870 -0.039 0.000 1.085 165 L CA 1.785 56.606 54.840 -0.030 0.000 0.755 165 L CB -1.631 40.407 42.059 -0.036 0.000 0.904 165 L HN 0.080 nan 8.230 nan 0.000 0.435 166 G N -0.197 108.571 108.800 -0.054 0.000 2.418 166 G HA2 -0.224 3.736 3.960 0.001 0.000 0.217 166 G HA3 -0.224 3.736 3.960 0.001 0.000 0.217 166 G C 1.769 176.682 174.900 0.021 0.000 1.158 166 G CA 0.339 45.408 45.100 -0.051 0.000 0.771 166 G HN 0.244 nan 8.290 nan 0.000 0.545 167 R N -0.213 120.297 120.500 0.018 0.000 2.073 167 R HA -0.089 4.251 4.340 0.001 0.000 0.234 167 R C 2.685 179.031 176.300 0.078 0.000 1.134 167 R CA 1.612 57.751 56.100 0.064 0.000 0.952 167 R CB -0.439 29.879 30.300 0.031 0.000 0.850 167 R HN 0.493 nan 8.270 nan 0.000 0.433 168 Q N 0.650 120.469 119.800 0.032 0.000 2.061 168 Q HA -0.199 4.141 4.340 0.001 0.000 0.204 168 Q C 2.133 178.141 176.000 0.013 0.000 0.984 168 Q CA 1.488 57.300 55.803 0.015 0.000 0.846 168 Q CB -0.072 28.666 28.738 -0.000 0.000 0.902 168 Q HN 0.192 nan 8.270 nan 0.000 0.421 169 L N 0.203 121.432 121.223 0.009 0.000 2.017 169 L HA -0.161 4.180 4.340 0.001 0.000 0.208 169 L C 2.005 178.900 176.870 0.042 0.000 1.073 169 L CA 1.855 56.683 54.840 -0.020 0.000 0.745 169 L CB -0.865 41.126 42.059 -0.114 0.000 0.894 169 L HN 0.511 nan 8.230 nan 0.000 0.432 170 W N -0.087 121.158 121.300 -0.093 0.000 2.363 170 W HA -0.235 4.426 4.660 0.001 0.000 0.296 170 W C 1.940 178.429 176.519 -0.050 0.000 1.212 170 W CA 1.763 59.066 57.345 -0.071 0.000 1.260 170 W CB -0.192 29.229 29.460 -0.065 0.000 1.131 170 W HN 0.183 nan 8.180 nan 0.000 0.530 171 T N 2.303 116.826 114.554 -0.050 0.000 2.684 171 T HA -0.156 4.194 4.350 0.001 0.000 0.267 171 T C 1.337 175.932 174.700 -0.175 0.000 1.036 171 T CA 1.146 63.164 62.100 -0.136 0.000 1.148 171 T CB -0.666 68.178 68.868 -0.039 0.000 0.863 171 T HN -0.077 nan 8.240 nan 0.000 0.436 174 T N 0.000 114.242 114.554 -0.521 0.000 3.816 174 T HA 0.000 4.350 4.350 0.001 0.000 0.228 174 T CA 0.000 61.808 62.100 -0.486 0.000 1.349 174 T CB 0.000 68.428 68.868 -0.733 0.000 0.612 174 T HN 0.000 nan 8.240 nan 0.000 0.658