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 3l94_1_A DATA FIRST_RESID 29 DATA SEQUENCE TGLAADIRWT AYGVPHIRAK DERGLGYGIG YAYARDNAcL LAEEIVTARG DATA SEQUENCE ERARYFGSEG KSSAELDNLP SDIFYAWLNQ PEALQAFWQA QTPAVRQLLE DATA SEQUENCE GYAAGFNRFL READGKTTSc LGQPWLRAIA TDDLLRLTRR LLVEGGVGQF DATA SEQUENCE ADALVAAAPP GAE 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 29 T HA 0.000 nan 4.350 nan 0.000 0.228 29 T C 0.000 174.655 174.700 -0.076 0.000 1.109 29 T CA 0.000 62.067 62.100 -0.055 0.000 1.349 29 T CB 0.000 68.844 68.868 -0.040 0.000 0.612 30 G N 1.955 110.717 108.800 -0.064 0.000 3.213 30 G HA2 0.519 4.479 3.960 0.001 0.000 0.263 30 G HA3 0.519 4.479 3.960 0.001 0.000 0.263 30 G C -0.150 174.678 174.900 -0.120 0.000 0.829 30 G CA -0.089 44.969 45.100 -0.070 0.000 1.983 30 G HN 0.584 nan 8.290 nan 0.000 0.616 31 L N 1.828 122.910 121.223 -0.236 0.000 2.270 31 L HA 0.639 4.980 4.340 0.001 0.000 0.286 31 L C 0.312 176.925 176.870 -0.428 0.000 1.059 31 L CA -0.275 54.274 54.840 -0.485 0.000 0.839 31 L CB 1.201 42.725 42.059 -0.892 0.000 1.221 31 L HN 0.345 nan 8.230 nan 0.000 0.431 32 A N 3.240 125.982 122.820 -0.130 0.000 2.517 32 A HA 0.945 5.265 4.320 0.001 0.000 0.297 32 A C -1.174 176.491 177.584 0.136 0.000 1.050 32 A CA -0.293 51.768 52.037 0.040 0.000 0.694 32 A CB 1.787 20.788 19.000 0.000 0.000 1.277 32 A HN 0.640 nan 8.150 nan 0.000 0.400 33 A N 1.267 124.187 122.820 0.166 0.000 2.549 33 A HA 0.761 5.081 4.320 0.001 0.000 0.297 33 A C -1.426 176.172 177.584 0.023 0.000 1.061 33 A CA -0.315 51.778 52.037 0.092 0.000 0.690 33 A CB 1.545 20.605 19.000 0.100 0.000 1.287 33 A HN 0.924 nan 8.150 nan 0.000 0.402 34 D N 0.948 121.345 120.400 -0.006 0.000 2.303 34 D HA 0.623 5.264 4.640 0.001 0.000 0.236 34 D C -0.872 175.374 176.300 -0.089 0.000 1.068 34 D CA -0.074 53.907 54.000 -0.032 0.000 0.830 34 D CB 0.678 41.468 40.800 -0.017 0.000 1.109 34 D HN 0.407 nan 8.370 nan 0.000 0.496 35 I N 3.694 124.174 120.570 -0.151 0.000 2.406 35 I HA 0.440 4.610 4.170 0.001 0.000 0.290 35 I C 0.149 176.051 176.117 -0.358 0.000 0.999 35 I CA -0.838 60.242 61.300 -0.367 0.000 1.124 35 I CB 1.669 39.274 38.000 -0.658 0.000 1.289 35 I HN 0.211 nan 8.210 nan 0.000 0.441 36 R N 5.393 125.714 120.500 -0.299 0.000 2.589 36 R HA 0.504 4.845 4.340 0.001 0.000 0.293 36 R C -1.490 174.751 176.300 -0.097 0.000 0.963 36 R CA -0.684 55.355 56.100 -0.101 0.000 0.905 36 R CB 2.290 32.565 30.300 -0.042 0.000 1.144 36 R HN 0.533 nan 8.270 nan 0.000 0.459 37 W N 2.226 123.605 121.300 0.132 0.000 2.587 37 W HA 0.229 4.890 4.660 0.001 0.000 0.324 37 W C 0.205 176.791 176.519 0.112 0.000 1.040 37 W CA -0.571 56.865 57.345 0.152 0.000 1.222 37 W CB 2.276 31.780 29.460 0.074 0.000 1.381 37 W HN 0.614 nan 8.180 nan 0.000 0.483 38 T N -0.339 114.437 114.554 0.370 0.000 2.880 38 T HA 0.663 5.013 4.350 0.001 0.000 0.279 38 T C 0.468 175.232 174.700 0.107 0.000 0.990 38 T CA -0.745 61.472 62.100 0.195 0.000 0.938 38 T CB 0.977 69.969 68.868 0.207 0.000 1.206 38 T HN 0.459 nan 8.240 nan 0.000 0.573 39 A N 0.109 122.890 122.820 -0.065 0.000 2.587 39 A HA 0.346 4.667 4.320 0.001 0.000 0.233 39 A C 0.022 177.394 177.584 -0.352 0.000 1.049 39 A CA 0.048 51.837 52.037 -0.413 0.000 0.754 39 A CB -1.400 17.165 19.000 -0.725 0.000 0.977 39 A HN 1.283 nan 8.150 nan 0.000 0.509 40 Y N -0.695 119.648 120.300 0.071 0.000 4.729 40 Y HA -0.201 4.350 4.550 0.001 0.000 0.239 40 Y C 1.497 177.443 175.900 0.076 0.000 1.043 40 Y CA 1.246 59.380 58.100 0.057 0.000 2.045 40 Y CB -1.921 36.569 38.460 0.051 0.000 1.599 40 Y HN 2.375 nan 8.280 nan 0.000 0.655 41 G N -0.674 108.223 108.800 0.162 0.000 2.246 41 G HA2 -0.149 3.812 3.960 0.001 0.000 0.273 41 G HA3 -0.149 3.812 3.960 0.001 0.000 0.273 41 G C -0.162 174.943 174.900 0.342 0.000 1.055 41 G CA -0.043 45.190 45.100 0.221 0.000 0.851 41 G HN 0.735 nan 8.290 nan 0.000 0.500 42 V N 2.521 122.607 119.914 0.288 0.000 2.427 42 V HA 0.388 4.509 4.120 0.001 0.000 0.268 42 V C -1.055 175.057 176.094 0.030 0.000 1.046 42 V CA -1.057 61.331 62.300 0.146 0.000 0.970 42 V CB 1.253 33.134 31.823 0.098 0.000 1.001 42 V HN 0.342 nan 8.190 nan 0.000 0.476 43 P HA 0.342 nan 4.420 nan 0.000 0.286 43 P C -0.978 176.000 177.300 -0.538 0.000 1.261 43 P CA -0.386 62.434 63.100 -0.468 0.000 0.821 43 P CB 0.925 32.371 31.700 -0.424 0.000 1.013 44 H N 2.663 121.551 119.070 -0.303 0.000 2.860 44 H HA 0.378 4.934 4.556 0.001 0.000 0.312 44 H C -0.318 174.889 175.328 -0.202 0.000 0.995 44 H CA -0.534 55.409 56.048 -0.175 0.000 1.311 44 H CB 0.828 30.521 29.762 -0.114 0.000 1.478 44 H HN 0.264 nan 8.280 nan 0.000 0.508 45 I N 3.502 124.027 120.570 -0.074 0.000 2.315 45 I HA 0.240 4.410 4.170 0.001 0.000 0.291 45 I C 0.435 176.540 176.117 -0.020 0.000 1.006 45 I CA -0.121 61.134 61.300 -0.074 0.000 1.265 45 I CB 0.902 38.866 38.000 -0.060 0.000 1.387 45 I HN 0.266 nan 8.210 nan 0.000 0.475 46 R N 4.935 125.424 120.500 -0.019 0.000 2.445 46 R HA 0.910 5.251 4.340 0.001 0.000 0.308 46 R C -0.894 175.413 176.300 0.011 0.000 0.961 46 R CA -0.752 55.348 56.100 0.001 0.000 0.862 46 R CB 2.088 32.387 30.300 -0.002 0.000 1.144 46 R HN 0.762 nan 8.270 nan 0.000 0.447 47 A N 1.551 124.384 122.820 0.021 0.000 2.594 47 A HA 0.304 4.624 4.320 0.001 0.000 0.291 47 A C -0.129 177.469 177.584 0.024 0.000 1.105 47 A CA -0.865 51.190 52.037 0.030 0.000 0.694 47 A CB 1.485 20.515 19.000 0.049 0.000 1.291 47 A HN 0.831 nan 8.150 nan 0.000 0.410 48 K N -0.423 119.990 120.400 0.021 0.000 2.393 48 K HA 0.228 4.549 4.320 0.001 0.000 0.193 48 K C -0.369 176.241 176.600 0.017 0.000 1.026 48 K CA 1.111 57.407 56.287 0.015 0.000 1.064 48 K CB -0.054 32.452 32.500 0.010 0.000 0.833 48 K HN 0.706 nan 8.250 nan 0.000 0.521 49 D N -1.109 119.306 120.400 0.024 0.000 2.692 49 D HA 0.083 4.723 4.640 0.001 0.000 0.303 49 D C -0.103 176.220 176.300 0.039 0.000 1.278 49 D CA -0.778 53.237 54.000 0.025 0.000 0.852 49 D CB 0.735 41.546 40.800 0.019 0.000 1.375 49 D HN -0.170 nan 8.370 nan 0.000 0.453 50 E N -0.523 119.702 120.200 0.041 0.000 2.106 50 E HA -0.039 4.311 4.350 0.001 0.000 0.192 50 E C 1.816 178.466 176.600 0.084 0.000 0.984 50 E CA 1.110 57.545 56.400 0.058 0.000 0.806 50 E CB 0.004 29.733 29.700 0.047 0.000 0.750 50 E HN 0.414 nan 8.360 nan 0.000 0.458 51 R N -0.075 120.470 120.500 0.074 0.000 2.073 51 R HA -0.101 4.239 4.340 0.001 0.000 0.234 51 R C 2.303 178.669 176.300 0.112 0.000 1.134 51 R CA 1.613 57.767 56.100 0.090 0.000 0.952 51 R CB -0.580 29.750 30.300 0.051 0.000 0.850 51 R HN 0.311 nan 8.270 nan 0.000 0.433 52 G N 1.102 109.950 108.800 0.080 0.000 2.422 52 G HA2 -0.261 3.700 3.960 0.001 0.000 0.218 52 G HA3 -0.261 3.700 3.960 0.001 0.000 0.218 52 G C 1.321 176.315 174.900 0.157 0.000 1.146 52 G CA 0.589 45.758 45.100 0.114 0.000 0.769 52 G HN 0.294 nan 8.290 nan 0.000 0.547 53 L N 1.383 122.674 121.223 0.114 0.000 2.027 53 L HA 0.166 4.506 4.340 0.001 0.000 0.206 53 L C 2.881 179.834 176.870 0.138 0.000 1.074 53 L CA 2.324 57.225 54.840 0.102 0.000 0.745 53 L CB -0.971 41.134 42.059 0.076 0.000 0.898 53 L HN 0.166 nan 8.230 nan 0.000 0.433 54 G N -1.717 107.188 108.800 0.175 0.000 2.440 54 G HA2 -0.396 3.564 3.960 0.001 0.000 0.218 54 G HA3 -0.396 3.564 3.960 0.001 0.000 0.218 54 G C 1.562 176.605 174.900 0.240 0.000 1.154 54 G CA 1.083 46.325 45.100 0.237 0.000 0.767 54 G HN 0.496 nan 8.290 nan 0.000 0.552 55 Y N 1.980 122.340 120.300 0.100 0.000 2.128 55 Y HA -0.106 4.444 4.550 0.001 0.000 0.284 55 Y C 2.803 178.748 175.900 0.075 0.000 1.154 55 Y CA 1.618 59.770 58.100 0.086 0.000 1.149 55 Y CB -0.656 37.842 38.460 0.064 0.000 0.976 55 Y HN 0.123 nan 8.280 nan 0.000 0.505 56 G N -0.171 108.674 108.800 0.075 0.000 2.408 56 G HA2 -0.209 3.751 3.960 0.001 0.000 0.217 56 G HA3 -0.209 3.751 3.960 0.001 0.000 0.217 56 G C 1.782 176.677 174.900 -0.009 0.000 1.150 56 G CA 1.103 46.190 45.100 -0.021 0.000 0.776 56 G HN 0.475 nan 8.290 nan 0.000 0.542 57 I N 1.244 121.822 120.570 0.013 0.000 2.142 57 I HA -0.101 4.069 4.170 0.001 0.000 0.240 57 I C 3.098 179.121 176.117 -0.157 0.000 1.078 57 I CA 1.177 62.480 61.300 0.005 0.000 1.343 57 I CB -0.534 37.541 38.000 0.126 0.000 1.046 57 I HN 0.238 nan 8.210 nan 0.000 0.405 58 G N -0.332 108.220 108.800 -0.412 0.000 2.418 58 G HA2 -0.317 3.644 3.960 0.001 0.000 0.217 58 G HA3 -0.317 3.644 3.960 0.001 0.000 0.217 58 G C 1.654 176.418 174.900 -0.227 0.000 1.158 58 G CA 0.679 45.292 45.100 -0.811 0.000 0.771 58 G HN 0.370 nan 8.290 nan 0.000 0.545 59 Y N 1.858 122.008 120.300 -0.249 0.000 2.114 59 Y HA 0.021 4.572 4.550 0.001 0.000 0.284 59 Y C 2.946 178.769 175.900 -0.128 0.000 1.143 59 Y CA 1.690 59.681 58.100 -0.183 0.000 1.135 59 Y CB -0.308 38.012 38.460 -0.234 0.000 0.980 59 Y HN 0.239 nan 8.280 nan 0.000 0.499 60 A N -0.753 122.118 122.820 0.086 0.000 1.933 60 A HA -0.240 4.080 4.320 0.001 0.000 0.218 60 A C 2.116 179.672 177.584 -0.045 0.000 1.175 60 A CA 1.681 53.792 52.037 0.124 0.000 0.628 60 A CB -1.522 17.566 19.000 0.146 0.000 0.814 60 A HN 0.715 nan 8.150 nan 0.000 0.444 61 Y N 0.562 120.780 120.300 -0.138 0.000 2.181 61 Y HA -0.069 4.482 4.550 0.001 0.000 0.288 61 Y C 2.672 178.440 175.900 -0.219 0.000 1.146 61 Y CA 1.101 59.147 58.100 -0.089 0.000 1.164 61 Y CB -0.501 37.980 38.460 0.036 0.000 0.982 61 Y HN 0.310 nan 8.280 nan 0.000 0.515 62 A N 0.432 123.003 122.820 -0.416 0.000 1.933 62 A HA -0.227 4.093 4.320 0.001 0.000 0.218 62 A C 2.372 179.073 177.584 -1.470 0.000 1.175 62 A CA 1.779 53.270 52.037 -0.909 0.000 0.628 62 A CB -0.835 17.443 19.000 -1.203 0.000 0.814 62 A HN 0.531 nan 8.150 nan 0.000 0.444 63 R N -0.452 119.091 120.500 -1.594 0.000 2.091 63 R HA -0.183 4.158 4.340 0.001 0.000 0.238 63 R C 1.028 176.875 176.300 -0.755 0.000 1.136 63 R CA 2.015 57.219 56.100 -1.492 0.000 0.959 63 R CB -0.225 29.604 30.300 -0.785 0.000 0.856 63 R HN 0.498 nan 8.270 nan 0.000 0.437 64 D N -0.877 119.180 120.400 -0.572 0.000 2.301 64 D HA 0.007 4.647 4.640 0.001 0.000 0.206 64 D C 0.355 176.412 176.300 -0.404 0.000 0.979 64 D CA 0.707 54.472 54.000 -0.391 0.000 0.874 64 D CB 0.249 40.873 40.800 -0.292 0.000 0.968 64 D HN 0.230 nan 8.370 nan 0.000 0.510 65 N N -0.248 118.111 118.700 -0.569 0.000 2.390 65 N HA 0.185 4.925 4.740 0.001 0.000 0.259 65 N C 0.902 176.298 175.510 -0.190 0.000 1.395 65 N CA 0.019 52.795 53.050 -0.458 0.000 0.852 65 N CB 1.435 39.407 38.487 -0.857 0.000 1.371 65 N HN -0.068 nan 8.380 nan 0.000 0.491 66 A N 0.333 123.042 122.820 -0.184 0.000 1.873 66 A HA -0.191 4.129 4.320 0.001 0.000 0.218 66 A C 2.331 180.082 177.584 0.279 0.000 1.193 66 A CA 1.554 53.621 52.037 0.050 0.000 0.629 66 A CB -0.812 18.105 19.000 -0.138 0.000 0.826 66 A HN 0.454 nan 8.150 nan 0.000 0.447 67 c N -1.332 117.377 118.600 0.182 0.000 2.413 67 c HA -0.074 4.497 4.570 0.001 0.000 0.276 67 c C 2.509 176.785 174.090 0.311 0.000 1.248 67 c CA 1.029 57.547 56.329 0.315 0.000 1.742 67 c CB -1.562 41.101 42.510 0.254 0.000 2.017 67 c HN 0.674 nan 8.230 nan 0.000 0.481 68 L N 0.691 122.025 121.223 0.186 0.000 1.989 68 L HA -0.115 4.226 4.340 0.001 0.000 0.211 68 L C 2.305 179.289 176.870 0.190 0.000 1.071 68 L CA 1.830 56.759 54.840 0.147 0.000 0.749 68 L CB -1.121 41.008 42.059 0.116 0.000 0.890 68 L HN 0.246 nan 8.230 nan 0.000 0.431 69 L N -0.376 121.024 121.223 0.295 0.000 2.046 69 L HA -0.095 4.245 4.340 0.001 0.000 0.208 69 L C 2.539 179.506 176.870 0.162 0.000 1.077 69 L CA 1.966 56.955 54.840 0.248 0.000 0.747 69 L CB -0.978 41.276 42.059 0.324 0.000 0.896 69 L HN 0.341 nan 8.230 nan 0.000 0.432 70 A N -0.813 122.191 122.820 0.306 0.000 1.883 70 A HA -0.278 4.043 4.320 0.001 0.000 0.217 70 A C 2.168 179.874 177.584 0.204 0.000 1.186 70 A CA 2.025 54.257 52.037 0.325 0.000 0.624 70 A CB -0.710 18.618 19.000 0.546 0.000 0.822 70 A HN 0.576 nan 8.150 nan 0.000 0.444 71 E N -0.549 119.720 120.200 0.114 0.000 2.070 71 E HA -0.207 4.144 4.350 0.001 0.000 0.197 71 E C 1.976 178.529 176.600 -0.079 0.000 1.004 71 E CA 1.348 57.660 56.400 -0.145 0.000 0.805 71 E CB -0.140 29.433 29.700 -0.211 0.000 0.744 71 E HN 0.559 nan 8.360 nan 0.000 0.451 72 E N 0.263 120.443 120.200 -0.033 0.000 2.208 72 E HA -0.084 4.266 4.350 0.001 0.000 0.193 72 E C 2.100 178.642 176.600 -0.097 0.000 0.988 72 E CA 0.507 56.866 56.400 -0.068 0.000 0.828 72 E CB -0.006 29.666 29.700 -0.047 0.000 0.763 72 E HN 0.377 nan 8.360 nan 0.000 0.478 73 I N 0.375 120.910 120.570 -0.059 0.000 2.286 73 I HA -0.200 3.970 4.170 0.001 0.000 0.245 73 I C 2.313 178.407 176.117 -0.038 0.000 1.104 73 I CA 0.436 61.696 61.300 -0.068 0.000 1.397 73 I CB -0.124 37.845 38.000 -0.051 0.000 1.072 73 I HN -0.090 nan 8.210 nan 0.000 0.417 74 V N 0.775 120.687 119.914 -0.002 0.000 2.282 74 V HA -0.361 3.760 4.120 0.001 0.000 0.249 74 V C 2.512 178.624 176.094 0.030 0.000 1.057 74 V CA 2.647 64.969 62.300 0.037 0.000 1.032 74 V CB -1.030 30.799 31.823 0.010 0.000 0.645 74 V HN 0.486 nan 8.190 nan 0.000 0.447 75 T N 0.248 114.783 114.554 -0.032 0.000 2.684 75 T HA -0.179 4.171 4.350 0.001 0.000 0.267 75 T C 1.917 176.484 174.700 -0.221 0.000 1.036 75 T CA 1.770 63.825 62.100 -0.075 0.000 1.148 75 T CB -0.431 68.357 68.868 -0.133 0.000 0.863 75 T HN 0.593 nan 8.240 nan 0.000 0.436 76 A N 1.131 123.755 122.820 -0.327 0.000 2.119 76 A HA 0.047 4.368 4.320 0.001 0.000 0.216 76 A C 2.204 179.715 177.584 -0.122 0.000 1.152 76 A CA 0.692 52.467 52.037 -0.436 0.000 0.708 76 A CB -0.314 18.481 19.000 -0.342 0.000 0.805 76 A HN 0.403 nan 8.150 nan 0.000 0.460 77 R N -0.973 119.501 120.500 -0.043 0.000 2.299 77 R HA 0.170 4.511 4.340 0.001 0.000 0.197 77 R C 1.121 177.471 176.300 0.083 0.000 0.971 77 R CA 0.455 56.570 56.100 0.025 0.000 1.030 77 R CB -0.122 30.201 30.300 0.039 0.000 0.932 77 R HN 0.588 nan 8.270 nan 0.000 0.477 78 G N 1.907 110.786 108.800 0.131 0.000 2.272 78 G HA2 -0.289 3.672 3.960 0.001 0.000 0.280 78 G HA3 -0.289 3.672 3.960 0.001 0.000 0.280 78 G C 0.106 175.081 174.900 0.125 0.000 1.067 78 G CA 0.355 45.559 45.100 0.173 0.000 0.902 78 G HN 0.478 nan 8.290 nan 0.000 0.500 79 E N -1.272 119.006 120.200 0.130 0.000 2.603 79 E HA 0.160 4.510 4.350 0.001 0.000 0.211 79 E C 2.297 178.993 176.600 0.160 0.000 0.995 79 E CA -0.563 55.913 56.400 0.127 0.000 0.990 79 E CB 0.258 30.076 29.700 0.197 0.000 1.036 79 E HN 0.505 nan 8.360 nan 0.000 0.475 80 R N 0.721 121.328 120.500 0.178 0.000 2.083 80 R HA -0.109 4.231 4.340 0.001 0.000 0.237 80 R C 2.245 178.658 176.300 0.188 0.000 1.137 80 R CA 1.474 57.729 56.100 0.258 0.000 0.951 80 R CB -0.251 30.207 30.300 0.264 0.000 0.851 80 R HN 0.075 nan 8.270 nan 0.000 0.434 81 A N 1.278 124.169 122.820 0.118 0.000 1.969 81 A HA -0.161 4.160 4.320 0.001 0.000 0.218 81 A C 2.160 179.739 177.584 -0.008 0.000 1.169 81 A CA 1.084 53.166 52.037 0.074 0.000 0.635 81 A CB -0.458 18.577 19.000 0.059 0.000 0.810 81 A HN 0.219 nan 8.150 nan 0.000 0.445 82 R N -1.770 118.681 120.500 -0.081 0.000 2.075 82 R HA -0.149 4.191 4.340 0.001 0.000 0.232 82 R C 1.615 177.706 176.300 -0.349 0.000 1.126 82 R CA 1.865 57.826 56.100 -0.231 0.000 0.963 82 R CB -0.294 29.803 30.300 -0.338 0.000 0.858 82 R HN 0.591 nan 8.270 nan 0.000 0.435 83 Y N -1.519 118.570 120.300 -0.352 0.000 2.397 83 Y HA 0.049 4.599 4.550 0.001 0.000 0.292 83 Y C 1.155 176.686 175.900 -0.614 0.000 1.115 83 Y CA 0.675 58.398 58.100 -0.628 0.000 1.208 83 Y CB 0.372 38.128 38.460 -1.173 0.000 1.046 83 Y HN 0.010 nan 8.280 nan 0.000 0.552 84 F N -1.136 118.905 119.950 0.152 0.000 2.728 84 F HA 0.515 5.042 4.527 0.000 0.000 0.314 84 F C 1.280 177.111 175.800 0.053 0.000 1.094 84 F CA -0.078 57.970 58.000 0.080 0.000 1.217 84 F CB 0.050 39.060 39.000 0.017 0.000 1.056 84 F HN -0.036 nan 8.300 nan 0.000 0.577 85 G N 0.912 109.806 108.800 0.157 0.000 2.796 85 G HA2 -0.214 3.746 3.960 0.001 0.000 0.571 85 G HA3 -0.214 3.746 3.960 0.001 0.000 0.571 85 G C 0.809 175.774 174.900 0.107 0.000 1.370 85 G CA -0.042 45.120 45.100 0.104 0.000 0.856 85 G HN 0.472 nan 8.290 nan 0.000 0.538 86 S N -1.673 114.071 115.700 0.073 0.000 2.496 86 S HA 0.470 4.940 4.470 0.001 0.000 0.224 86 S C 1.315 175.948 174.600 0.056 0.000 0.996 86 S CA 1.709 59.947 58.200 0.062 0.000 0.927 86 S CB 0.131 63.358 63.200 0.044 0.000 0.774 86 S HN 2.117 nan 8.310 nan 0.000 0.524 87 E N 0.816 121.049 120.200 0.056 0.000 1.964 87 E HA 0.586 4.937 4.350 0.001 0.000 0.264 87 E C 0.204 176.827 176.600 0.040 0.000 1.120 87 E CA -0.212 56.212 56.400 0.040 0.000 1.061 87 E CB -0.444 29.277 29.700 0.035 0.000 1.190 87 E HN 0.894 nan 8.360 nan 0.000 0.459 88 G N 0.346 109.166 108.800 0.033 0.000 2.356 88 G HA2 0.548 4.508 3.960 0.001 0.000 0.294 88 G HA3 0.548 4.508 3.960 0.001 0.000 0.294 88 G C -1.146 173.757 174.900 0.006 0.000 1.423 88 G CA -0.715 44.391 45.100 0.010 0.000 0.806 88 G HN 0.342 nan 8.290 nan 0.000 0.527 89 K N -0.389 119.993 120.400 -0.030 0.000 2.512 89 K HA 0.679 4.999 4.320 0.001 0.000 0.263 89 K C 0.245 176.817 176.600 -0.047 0.000 0.966 89 K CA -0.664 55.611 56.287 -0.021 0.000 0.851 89 K CB 2.298 34.781 32.500 -0.029 0.000 1.395 89 K HN 0.847 nan 8.250 nan 0.000 0.440 90 S N -0.428 115.265 115.700 -0.011 0.000 2.634 90 S HA 0.015 4.486 4.470 0.001 0.000 0.261 90 S C 1.213 175.785 174.600 -0.046 0.000 1.271 90 S CA 0.151 58.337 58.200 -0.024 0.000 0.985 90 S CB 1.111 64.335 63.200 0.041 0.000 0.968 90 S HN 0.694 nan 8.310 nan 0.000 0.568 91 S N -0.110 115.558 115.700 -0.055 0.000 2.507 91 S HA 0.043 4.513 4.470 0.001 0.000 0.235 91 S C 1.471 176.057 174.600 -0.023 0.000 0.988 91 S CA 0.345 58.516 58.200 -0.048 0.000 0.944 91 S CB -0.842 62.328 63.200 -0.051 0.000 0.762 91 S HN 1.120 nan 8.310 nan 0.000 0.526 92 A N 0.947 123.766 122.820 -0.002 0.000 2.278 92 A HA 0.299 4.619 4.320 0.001 0.000 0.212 92 A C 0.748 178.326 177.584 -0.009 0.000 1.213 92 A CA 0.156 52.196 52.037 0.005 0.000 0.840 92 A CB -0.356 18.667 19.000 0.039 0.000 0.866 92 A HN 0.339 nan 8.150 nan 0.000 0.489 93 E N -2.203 117.988 120.200 -0.016 0.000 3.070 93 E HA -0.196 4.155 4.350 0.001 0.000 0.285 93 E C -0.657 175.931 176.600 -0.020 0.000 0.972 93 E CA 0.534 56.920 56.400 -0.023 0.000 0.915 93 E CB -2.168 27.514 29.700 -0.030 0.000 1.466 93 E HN 0.443 nan 8.360 nan 0.000 0.432 94 L N 1.674 122.895 121.223 -0.004 0.000 2.350 94 L HA 0.224 4.564 4.340 0.001 0.000 0.275 94 L C 0.789 177.669 176.870 0.016 0.000 1.099 94 L CA 0.025 54.864 54.840 -0.001 0.000 0.808 94 L CB 0.631 42.701 42.059 0.018 0.000 1.149 94 L HN -0.156 nan 8.230 nan 0.000 0.442 95 D N 1.670 122.076 120.400 0.011 0.000 2.449 95 D HA -0.040 4.600 4.640 0.001 0.000 0.236 95 D C 1.016 177.349 176.300 0.055 0.000 1.149 95 D CA 0.192 54.207 54.000 0.025 0.000 0.878 95 D CB 0.535 41.346 40.800 0.018 0.000 1.198 95 D HN 0.392 nan 8.370 nan 0.000 0.446 96 N N 1.014 119.755 118.700 0.069 0.000 2.069 96 N HA -0.156 4.584 4.740 0.001 0.000 0.191 96 N C 1.570 177.145 175.510 0.109 0.000 1.031 96 N CA 0.552 53.665 53.050 0.105 0.000 0.852 96 N CB -0.242 38.321 38.487 0.126 0.000 1.018 96 N HN 0.322 nan 8.380 nan 0.000 0.423 97 L N 1.469 122.742 121.223 0.083 0.000 2.027 97 L HA 0.037 4.377 4.340 0.001 0.000 0.206 97 L C -0.984 175.935 176.870 0.082 0.000 1.074 97 L CA 1.766 56.653 54.840 0.077 0.000 0.745 97 L CB -1.554 40.538 42.059 0.054 0.000 0.898 97 L HN 0.044 nan 8.230 nan 0.000 0.433 98 P HA -0.155 nan 4.420 nan 0.000 0.215 98 P C 2.070 179.431 177.300 0.101 0.000 1.153 98 P CA 1.734 64.869 63.100 0.059 0.000 0.853 98 P CB -0.036 31.676 31.700 0.020 0.000 0.788 99 S N -0.820 114.955 115.700 0.125 0.000 2.359 99 S HA -0.197 4.274 4.470 0.001 0.000 0.224 99 S C 1.675 176.466 174.600 0.319 0.000 1.035 99 S CA 1.818 60.154 58.200 0.227 0.000 1.018 99 S CB -1.161 62.189 63.200 0.250 0.000 0.876 99 S HN 0.044 nan 8.310 nan 0.000 0.448 100 D N 1.031 121.576 120.400 0.241 0.000 2.117 100 D HA -0.042 4.599 4.640 0.001 0.000 0.197 100 D C 1.875 178.290 176.300 0.193 0.000 0.987 100 D CA 1.062 55.197 54.000 0.226 0.000 0.829 100 D CB -0.423 40.468 40.800 0.152 0.000 0.961 100 D HN 0.458 nan 8.370 nan 0.000 0.460 101 I N 0.152 120.815 120.570 0.155 0.000 2.179 101 I HA -0.263 3.908 4.170 0.001 0.000 0.242 101 I C 2.209 178.424 176.117 0.164 0.000 1.088 101 I CA 0.721 62.101 61.300 0.134 0.000 1.357 101 I CB -0.203 37.853 38.000 0.094 0.000 1.051 101 I HN -0.088 nan 8.210 nan 0.000 0.409 102 F N 1.051 120.999 119.950 -0.004 0.000 2.069 102 F HA -0.293 4.234 4.527 0.001 0.000 0.298 102 F C 2.277 178.048 175.800 -0.048 0.000 1.113 102 F CA 1.727 59.676 58.000 -0.085 0.000 1.214 102 F CB -0.603 38.215 39.000 -0.305 0.000 0.978 102 F HN -0.009 nan 8.300 nan 0.000 0.474 103 Y N 0.143 120.499 120.300 0.093 0.000 2.314 103 Y HA 0.018 4.569 4.550 0.001 0.000 0.293 103 Y C 2.567 178.435 175.900 -0.052 0.000 1.129 103 Y CA 0.904 58.979 58.100 -0.041 0.000 1.201 103 Y CB -1.352 37.152 38.460 0.073 0.000 0.999 103 Y HN 0.162 nan 8.280 nan 0.000 0.541 104 A N -0.689 122.209 122.820 0.130 0.000 1.933 104 A HA -0.237 4.083 4.320 0.001 0.000 0.218 104 A C 2.039 179.644 177.584 0.035 0.000 1.175 104 A CA 1.586 53.670 52.037 0.078 0.000 0.628 104 A CB -1.286 17.769 19.000 0.093 0.000 0.814 104 A HN 0.720 nan 8.150 nan 0.000 0.444 105 W N 0.158 121.374 121.300 -0.140 0.000 2.409 105 W HA -0.050 4.610 4.660 0.001 0.000 0.299 105 W C 1.673 178.058 176.519 -0.223 0.000 1.203 105 W CA 1.479 58.724 57.345 -0.165 0.000 1.298 105 W CB -0.283 29.076 29.460 -0.169 0.000 1.127 105 W HN 0.269 nan 8.180 nan 0.000 0.528 106 L N 1.722 122.717 121.223 -0.381 0.000 2.027 106 L HA -0.073 4.267 4.340 0.001 0.000 0.206 106 L C 0.979 177.599 176.870 -0.418 0.000 1.074 106 L CA 1.988 56.467 54.840 -0.601 0.000 0.745 106 L CB -0.931 40.826 42.059 -0.504 0.000 0.898 106 L HN -0.092 nan 8.230 nan 0.000 0.433 107 N N 0.589 119.155 118.700 -0.223 0.000 2.558 107 N HA 0.113 4.853 4.740 0.001 0.000 0.281 107 N C -0.508 174.921 175.510 -0.135 0.000 1.219 107 N CA -0.038 52.924 53.050 -0.148 0.000 0.942 107 N CB 0.097 38.547 38.487 -0.061 0.000 1.241 107 N HN 0.554 nan 8.380 nan 0.000 0.511 108 Q N 0.356 120.039 119.800 -0.194 0.000 2.386 108 Q HA 0.016 4.357 4.340 0.001 0.000 0.282 108 Q C -1.230 174.708 176.000 -0.103 0.000 1.050 108 Q CA -1.077 54.638 55.803 -0.146 0.000 0.918 108 Q CB 0.661 29.281 28.738 -0.197 0.000 1.266 108 Q HN 0.126 nan 8.270 nan 0.000 0.423 109 P HA -0.195 nan 4.420 nan 0.000 0.216 109 P C 0.314 177.592 177.300 -0.038 0.000 1.150 109 P CA 1.319 64.389 63.100 -0.050 0.000 0.837 109 P CB 0.308 31.986 31.700 -0.037 0.000 0.786 110 E N -0.306 119.867 120.200 -0.044 0.000 2.110 110 E HA -0.134 4.216 4.350 0.001 0.000 0.193 110 E C 2.135 178.722 176.600 -0.022 0.000 0.988 110 E CA 1.515 57.899 56.400 -0.028 0.000 0.804 110 E CB -1.044 28.634 29.700 -0.037 0.000 0.745 110 E HN 0.172 nan 8.360 nan 0.000 0.458 111 A N 0.622 123.405 122.820 -0.061 0.000 1.898 111 A HA -0.121 4.200 4.320 0.001 0.000 0.216 111 A C 2.167 179.769 177.584 0.031 0.000 1.181 111 A CA 1.052 53.060 52.037 -0.048 0.000 0.620 111 A CB -0.618 18.293 19.000 -0.148 0.000 0.819 111 A HN 0.181 nan 8.150 nan 0.000 0.442 112 L N -0.937 120.288 121.223 0.003 0.000 2.083 112 L HA -0.229 4.111 4.340 0.001 0.000 0.209 112 L C 2.883 179.847 176.870 0.157 0.000 1.083 112 L CA 1.810 56.681 54.840 0.051 0.000 0.752 112 L CB -0.606 41.438 42.059 -0.025 0.000 0.899 112 L HN 0.586 nan 8.230 nan 0.000 0.433 113 Q N 0.247 120.109 119.800 0.104 0.000 2.046 113 Q HA -0.206 4.135 4.340 0.001 0.000 0.200 113 Q C 2.358 178.472 176.000 0.190 0.000 0.975 113 Q CA 1.754 57.645 55.803 0.148 0.000 0.836 113 Q CB -0.079 28.706 28.738 0.079 0.000 0.896 113 Q HN 0.483 nan 8.270 nan 0.000 0.428 114 A N 0.299 123.196 122.820 0.128 0.000 1.908 114 A HA -0.224 4.097 4.320 0.001 0.000 0.218 114 A C 1.890 179.551 177.584 0.127 0.000 1.181 114 A CA 1.480 53.576 52.037 0.099 0.000 0.627 114 A CB -1.085 17.950 19.000 0.058 0.000 0.818 114 A HN 0.621 nan 8.150 nan 0.000 0.445 115 F N -0.767 119.217 119.950 0.057 0.000 2.102 115 F HA -0.204 4.323 4.527 0.001 0.000 0.298 115 F C 2.275 178.139 175.800 0.107 0.000 1.105 115 F CA 1.995 60.031 58.000 0.060 0.000 1.239 115 F CB -0.283 38.750 39.000 0.054 0.000 0.991 115 F HN 0.556 nan 8.300 nan 0.000 0.474 116 W N 1.397 122.824 121.300 0.211 0.000 2.335 116 W HA -0.272 4.388 4.660 0.001 0.000 0.311 116 W C 2.062 178.583 176.519 0.003 0.000 1.213 116 W CA 2.042 59.453 57.345 0.110 0.000 1.274 116 W CB -0.621 28.894 29.460 0.091 0.000 1.148 116 W HN 0.188 nan 8.180 nan 0.000 0.498 117 Q N -0.164 119.658 119.800 0.037 0.000 2.291 117 Q HA -0.125 4.215 4.340 0.001 0.000 0.206 117 Q C 2.224 178.112 176.000 -0.188 0.000 0.976 117 Q CA 1.423 57.170 55.803 -0.094 0.000 0.875 117 Q CB -0.326 28.424 28.738 0.020 0.000 0.927 117 Q HN 0.259 nan 8.270 nan 0.000 0.450 118 A N 0.074 122.768 122.820 -0.212 0.000 2.251 118 A HA -0.008 4.313 4.320 0.001 0.000 0.209 118 A C 0.500 177.889 177.584 -0.325 0.000 1.187 118 A CA 0.118 52.000 52.037 -0.259 0.000 0.823 118 A CB 0.288 19.112 19.000 -0.293 0.000 0.846 118 A HN 0.112 nan 8.150 nan 0.000 0.486 119 Q N 1.256 120.821 119.800 -0.392 0.000 2.259 119 Q HA 0.305 4.645 4.340 0.001 0.000 0.249 119 Q C 0.356 176.154 176.000 -0.337 0.000 0.914 119 Q CA 0.108 55.680 55.803 -0.384 0.000 0.904 119 Q CB 0.881 29.351 28.738 -0.447 0.000 1.213 119 Q HN 0.497 nan 8.270 nan 0.000 0.428 120 T N -0.647 113.763 114.554 -0.240 0.000 2.855 120 T HA 0.102 4.452 4.350 0.001 0.000 0.314 120 T C -1.667 172.915 174.700 -0.197 0.000 1.077 120 T CA -1.203 60.787 62.100 -0.184 0.000 1.095 120 T CB 0.318 69.112 68.868 -0.123 0.000 0.987 120 T HN 0.254 nan 8.240 nan 0.000 0.546 121 P HA -0.126 nan 4.420 nan 0.000 0.215 121 P C 1.768 179.019 177.300 -0.082 0.000 1.157 121 P CA 1.787 64.816 63.100 -0.118 0.000 0.874 121 P CB -0.354 31.301 31.700 -0.075 0.000 0.790 122 A N -0.823 121.960 122.820 -0.062 0.000 1.908 122 A HA -0.179 4.141 4.320 0.001 0.000 0.218 122 A C 2.367 179.937 177.584 -0.022 0.000 1.181 122 A CA 1.988 54.008 52.037 -0.030 0.000 0.627 122 A CB -1.691 17.295 19.000 -0.023 0.000 0.818 122 A HN 0.060 nan 8.150 nan 0.000 0.445 123 V N -0.220 119.661 119.914 -0.055 0.000 2.379 123 V HA -0.224 3.897 4.120 0.001 0.000 0.245 123 V C 2.613 178.694 176.094 -0.021 0.000 1.044 123 V CA 2.061 64.341 62.300 -0.034 0.000 1.036 123 V CB -0.774 31.014 31.823 -0.058 0.000 0.664 123 V HN 0.520 nan 8.190 nan 0.000 0.453 124 R N -0.279 120.142 120.500 -0.132 0.000 2.091 124 R HA -0.215 4.126 4.340 0.001 0.000 0.238 124 R C 2.412 178.794 176.300 0.136 0.000 1.136 124 R CA 1.782 57.807 56.100 -0.125 0.000 0.959 124 R CB -0.327 29.740 30.300 -0.387 0.000 0.856 124 R HN 0.608 nan 8.270 nan 0.000 0.437 125 Q N 0.437 120.281 119.800 0.073 0.000 2.084 125 Q HA -0.113 4.227 4.340 0.001 0.000 0.202 125 Q C 2.268 178.349 176.000 0.136 0.000 0.978 125 Q CA 1.183 57.050 55.803 0.107 0.000 0.844 125 Q CB -0.119 28.655 28.738 0.061 0.000 0.898 125 Q HN 0.331 nan 8.270 nan 0.000 0.426 126 L N 0.285 121.578 121.223 0.116 0.000 2.013 126 L HA -0.256 4.085 4.340 0.001 0.000 0.212 126 L C 2.296 179.284 176.870 0.197 0.000 1.073 126 L CA 1.198 56.123 54.840 0.141 0.000 0.753 126 L CB -0.457 41.663 42.059 0.102 0.000 0.890 126 L HN 0.278 nan 8.230 nan 0.000 0.432 127 L N -0.845 120.496 121.223 0.196 0.000 2.072 127 L HA -0.179 4.161 4.340 0.001 0.000 0.205 127 L C 2.501 179.525 176.870 0.256 0.000 1.079 127 L CA 1.155 56.125 54.840 0.217 0.000 0.752 127 L CB -0.486 41.738 42.059 0.275 0.000 0.906 127 L HN 0.235 nan 8.230 nan 0.000 0.436 128 E N 0.184 120.547 120.200 0.271 0.000 2.085 128 E HA -0.192 4.158 4.350 0.001 0.000 0.194 128 E C 2.221 178.963 176.600 0.237 0.000 0.994 128 E CA 1.174 57.712 56.400 0.230 0.000 0.801 128 E CB -0.341 29.489 29.700 0.218 0.000 0.743 128 E HN 0.549 nan 8.360 nan 0.000 0.453 129 G N 0.247 109.193 108.800 0.244 0.000 2.421 129 G HA2 -0.310 3.650 3.960 0.001 0.000 0.216 129 G HA3 -0.310 3.650 3.960 0.001 0.000 0.216 129 G C 1.383 176.505 174.900 0.370 0.000 1.171 129 G CA 0.863 46.136 45.100 0.288 0.000 0.775 129 G HN 0.299 nan 8.290 nan 0.000 0.543 130 Y N 1.809 122.232 120.300 0.205 0.000 2.097 130 Y HA -0.107 4.443 4.550 0.001 0.000 0.282 130 Y C 3.037 179.071 175.900 0.225 0.000 1.152 130 Y CA 1.844 60.060 58.100 0.192 0.000 1.136 130 Y CB -0.188 38.343 38.460 0.118 0.000 0.975 130 Y HN 0.266 nan 8.280 nan 0.000 0.498 131 A N 0.411 123.511 122.820 0.467 0.000 1.908 131 A HA -0.214 4.106 4.320 0.001 0.000 0.218 131 A C 2.364 180.152 177.584 0.339 0.000 1.181 131 A CA 2.019 54.268 52.037 0.353 0.000 0.627 131 A CB -1.542 17.584 19.000 0.210 0.000 0.818 131 A HN 0.633 nan 8.150 nan 0.000 0.445 132 A N -0.694 122.326 122.820 0.334 0.000 1.933 132 A HA 0.128 4.448 4.320 0.001 0.000 0.218 132 A C 2.380 180.233 177.584 0.448 0.000 1.175 132 A CA 1.954 54.219 52.037 0.380 0.000 0.628 132 A CB -1.258 17.959 19.000 0.362 0.000 0.814 132 A HN 0.723 nan 8.150 nan 0.000 0.444 133 G N -1.739 107.273 108.800 0.353 0.000 2.403 133 G HA2 -0.124 3.837 3.960 0.001 0.000 0.216 133 G HA3 -0.124 3.837 3.960 0.001 0.000 0.216 133 G C 1.445 176.415 174.900 0.117 0.000 1.154 133 G CA 0.910 45.978 45.100 -0.053 0.000 0.784 133 G HN 0.445 nan 8.290 nan 0.000 0.538 134 F N 2.196 122.146 119.950 0.000 0.000 2.095 134 F HA -0.127 4.401 4.527 0.001 0.000 0.298 134 F C 2.464 178.354 175.800 0.149 0.000 1.104 134 F CA 1.773 59.797 58.000 0.040 0.000 1.232 134 F CB 0.018 39.061 39.000 0.072 0.000 0.987 134 F HN 0.056 nan 8.300 nan 0.000 0.475 135 N N 0.193 119.118 118.700 0.376 0.000 2.188 135 N HA -0.163 4.578 4.740 0.001 0.000 0.184 135 N C 2.032 177.642 175.510 0.167 0.000 1.018 135 N CA 0.914 54.125 53.050 0.267 0.000 0.858 135 N CB -0.583 38.060 38.487 0.260 0.000 0.989 135 N HN 0.327 nan 8.380 nan 0.000 0.426 136 R N 0.154 120.778 120.500 0.207 0.000 2.073 136 R HA -0.122 4.218 4.340 0.001 0.000 0.234 136 R C 2.054 178.451 176.300 0.162 0.000 1.134 136 R CA 1.038 57.257 56.100 0.197 0.000 0.952 136 R CB -0.622 29.819 30.300 0.234 0.000 0.850 136 R HN 0.192 nan 8.270 nan 0.000 0.433 137 F N 1.661 121.633 119.950 0.036 0.000 2.091 137 F HA -0.239 4.289 4.527 0.001 0.000 0.299 137 F C 2.061 177.741 175.800 -0.200 0.000 1.103 137 F CA 1.667 59.547 58.000 -0.200 0.000 1.228 137 F CB -0.396 38.233 39.000 -0.619 0.000 0.984 137 F HN 0.012 nan 8.300 nan 0.000 0.477 138 L N -0.120 121.000 121.223 -0.171 0.000 2.079 138 L HA -0.238 4.102 4.340 0.001 0.000 0.210 138 L C 2.679 179.428 176.870 -0.201 0.000 1.081 138 L CA 1.439 56.161 54.840 -0.198 0.000 0.752 138 L CB -0.661 41.374 42.059 -0.039 0.000 0.896 138 L HN 0.116 nan 8.230 nan 0.000 0.433 139 R N 0.018 120.449 120.500 -0.115 0.000 2.120 139 R HA -0.168 4.173 4.340 0.001 0.000 0.234 139 R C 1.717 177.931 176.300 -0.144 0.000 1.123 139 R CA 1.348 57.397 56.100 -0.084 0.000 0.975 139 R CB -0.078 30.213 30.300 -0.014 0.000 0.866 139 R HN 0.506 nan 8.270 nan 0.000 0.446 140 E N -0.277 119.783 120.200 -0.233 0.000 2.476 140 E HA 0.151 4.502 4.350 0.001 0.000 0.199 140 E C -0.156 176.220 176.600 -0.374 0.000 1.021 140 E CA -0.284 55.970 56.400 -0.243 0.000 0.907 140 E CB 0.702 30.303 29.700 -0.165 0.000 0.974 140 E HN 0.195 nan 8.360 nan 0.000 0.489 141 A N 2.494 124.972 122.820 -0.571 0.000 2.520 141 A HA 0.023 4.343 4.320 0.001 0.000 0.245 141 A C 0.407 177.810 177.584 -0.302 0.000 1.072 141 A CA 0.209 51.877 52.037 -0.616 0.000 0.761 141 A CB 0.104 18.705 19.000 -0.664 0.000 1.004 141 A HN 0.201 nan 8.150 nan 0.000 0.499 142 D N 0.752 121.019 120.400 -0.223 0.000 2.503 142 D HA 0.316 4.956 4.640 0.001 0.000 0.218 142 D C 0.886 177.127 176.300 -0.099 0.000 1.183 142 D CA 0.724 54.643 54.000 -0.136 0.000 0.827 142 D CB -0.123 40.612 40.800 -0.109 0.000 1.034 142 D HN 1.338 nan 8.370 nan 0.000 0.510 143 G N 1.065 109.808 108.800 -0.094 0.000 2.195 143 G HA2 -0.380 3.581 3.960 0.001 0.000 0.224 143 G HA3 -0.380 3.581 3.960 0.001 0.000 0.224 143 G C 1.131 176.010 174.900 -0.035 0.000 0.990 143 G CA 0.475 45.541 45.100 -0.056 0.000 0.639 143 G HN 0.408 nan 8.290 nan 0.000 0.514 144 K N 1.200 121.577 120.400 -0.038 0.000 2.059 144 K HA -0.111 4.209 4.320 0.001 0.000 0.212 144 K C 2.194 178.783 176.600 -0.018 0.000 1.050 144 K CA 2.802 59.071 56.287 -0.030 0.000 0.927 144 K CB -0.386 32.094 32.500 -0.035 0.000 0.714 144 K HN 0.893 nan 8.250 nan 0.000 0.447 145 T N -3.710 110.852 114.554 0.012 0.000 3.393 145 T HA 0.277 4.628 4.350 0.001 0.000 0.298 145 T C -0.513 174.189 174.700 0.005 0.000 1.004 145 T CA -0.674 61.422 62.100 -0.007 0.000 0.956 145 T CB 0.341 69.181 68.868 -0.047 0.000 1.182 145 T HN -0.045 nan 8.240 nan 0.000 0.497 146 T N 1.133 115.699 114.554 0.021 0.000 3.038 146 T HA 0.350 4.700 4.350 0.001 0.000 0.344 146 T C 0.777 175.474 174.700 -0.005 0.000 1.054 146 T CA -0.548 61.566 62.100 0.023 0.000 1.092 146 T CB 1.504 70.413 68.868 0.070 0.000 1.031 146 T HN 0.066 nan 8.240 nan 0.000 0.482 147 S N 0.987 116.689 115.700 0.004 0.000 2.489 147 S HA -0.055 4.415 4.470 0.001 0.000 0.228 147 S C 2.047 176.647 174.600 -0.000 0.000 0.995 147 S CA 0.413 58.617 58.200 0.007 0.000 0.934 147 S CB -0.226 62.989 63.200 0.024 0.000 0.771 147 S HN 0.999 nan 8.310 nan 0.000 0.522 148 c N 0.734 119.322 118.600 -0.020 0.000 2.688 148 c HA 0.553 5.124 4.570 0.001 0.000 0.297 148 c C 0.522 174.473 174.090 -0.232 0.000 1.308 148 c CA -1.412 54.847 56.329 -0.117 0.000 1.726 148 c CB -2.140 40.283 42.510 -0.145 0.000 1.982 148 c HN 0.305 nan 8.230 nan 0.000 0.604 149 L N 2.752 123.891 121.223 -0.141 0.000 2.578 149 L HA 0.415 4.756 4.340 0.001 0.000 0.279 149 L C 1.437 178.210 176.870 -0.160 0.000 1.227 149 L CA 2.595 57.348 54.840 -0.145 0.000 0.900 149 L CB 0.143 42.142 42.059 -0.100 0.000 1.144 149 L HN 0.819 nan 8.230 nan 0.000 0.496 150 G N 1.842 110.537 108.800 -0.175 0.000 2.199 150 G HA2 -0.236 3.725 3.960 0.001 0.000 0.254 150 G HA3 -0.236 3.725 3.960 0.001 0.000 0.254 150 G C 0.358 175.134 174.900 -0.207 0.000 0.982 150 G CA 0.070 45.079 45.100 -0.152 0.000 0.632 150 G HN 0.608 nan 8.290 nan 0.000 0.529 151 Q N 0.481 120.059 119.800 -0.370 0.000 2.352 151 Q HA 0.280 4.621 4.340 0.001 0.000 0.260 151 Q C -0.923 174.782 176.000 -0.491 0.000 0.976 151 Q CA -1.046 54.436 55.803 -0.534 0.000 0.881 151 Q CB 1.271 29.310 28.738 -1.164 0.000 1.235 151 Q HN 0.315 nan 8.270 nan 0.000 0.419 152 P HA -0.110 nan 4.420 nan 0.000 0.223 152 P C 0.803 178.083 177.300 -0.034 0.000 1.151 152 P CA 1.209 64.288 63.100 -0.034 0.000 0.787 152 P CB -0.061 31.746 31.700 0.178 0.000 0.788 153 W N -0.870 120.282 121.300 -0.246 0.000 3.139 153 W HA 0.264 4.924 4.660 0.000 0.000 0.260 153 W C 0.011 176.409 176.519 -0.201 0.000 1.312 153 W CA -0.499 56.486 57.345 -0.599 0.000 1.606 153 W CB -0.932 27.872 29.460 -1.094 0.000 1.118 153 W HN -0.172 nan 8.180 nan 0.000 0.675 154 L N 3.503 124.505 121.223 -0.368 0.000 2.334 154 L HA 0.367 4.707 4.340 0.001 0.000 0.286 154 L C -0.169 176.688 176.870 -0.021 0.000 1.108 154 L CA -0.224 54.506 54.840 -0.184 0.000 0.875 154 L CB -0.229 41.596 42.059 -0.390 0.000 1.246 154 L HN -0.109 nan 8.230 nan 0.000 0.439 155 R N 3.202 123.767 120.500 0.108 0.000 2.837 155 R HA 0.791 5.132 4.340 0.001 0.000 0.271 155 R C -0.494 175.917 176.300 0.185 0.000 0.993 155 R CA -0.784 55.386 56.100 0.117 0.000 0.931 155 R CB 1.570 31.939 30.300 0.114 0.000 1.206 155 R HN 0.658 nan 8.270 nan 0.000 0.474 156 A N 2.451 125.364 122.820 0.155 0.000 2.531 156 A HA 0.254 4.575 4.320 0.001 0.000 0.236 156 A C 0.392 178.077 177.584 0.168 0.000 1.062 156 A CA 0.024 52.175 52.037 0.190 0.000 0.760 156 A CB -0.284 18.797 19.000 0.134 0.000 0.995 156 A HN 0.695 nan 8.150 nan 0.000 0.501 157 I N -1.020 119.660 120.570 0.183 0.000 2.822 157 I HA 0.858 5.028 4.170 0.001 0.000 0.312 157 I C 0.109 176.263 176.117 0.061 0.000 1.011 157 I CA -0.933 60.413 61.300 0.075 0.000 1.105 157 I CB 2.134 40.103 38.000 -0.052 0.000 1.291 157 I HN 0.661 nan 8.210 nan 0.000 0.474 158 A N 2.242 125.065 122.820 0.006 0.000 2.354 158 A HA 0.545 4.866 4.320 0.001 0.000 0.321 158 A C 0.978 178.529 177.584 -0.055 0.000 1.125 158 A CA 0.004 52.028 52.037 -0.022 0.000 0.799 158 A CB 1.067 20.035 19.000 -0.053 0.000 1.293 158 A HN 0.942 nan 8.150 nan 0.000 0.452 159 T N -1.409 113.091 114.554 -0.090 0.000 2.737 159 T HA -0.194 4.157 4.350 0.001 0.000 0.269 159 T C 0.921 175.525 174.700 -0.160 0.000 1.040 159 T CA 2.174 64.201 62.100 -0.121 0.000 1.142 159 T CB -0.504 68.234 68.868 -0.218 0.000 0.861 159 T HN 0.558 nan 8.240 nan 0.000 0.456 160 D N 1.669 121.944 120.400 -0.208 0.000 2.182 160 D HA -0.091 4.550 4.640 0.001 0.000 0.201 160 D C 1.937 178.163 176.300 -0.123 0.000 0.986 160 D CA 1.115 55.015 54.000 -0.166 0.000 0.847 160 D CB -0.453 40.254 40.800 -0.156 0.000 0.942 160 D HN 0.464 nan 8.370 nan 0.000 0.467 161 D N -0.067 120.267 120.400 -0.110 0.000 2.144 161 D HA -0.077 4.564 4.640 0.001 0.000 0.200 161 D C 2.318 178.532 176.300 -0.144 0.000 0.978 161 D CA 0.369 54.303 54.000 -0.111 0.000 0.833 161 D CB -0.111 40.633 40.800 -0.094 0.000 0.961 161 D HN 0.285 nan 8.370 nan 0.000 0.470 162 L N 0.322 121.456 121.223 -0.147 0.000 2.109 162 L HA -0.074 4.267 4.340 0.001 0.000 0.207 162 L C 2.520 179.289 176.870 -0.168 0.000 1.086 162 L CA 0.482 55.209 54.840 -0.188 0.000 0.760 162 L CB -0.362 41.577 42.059 -0.200 0.000 0.910 162 L HN 0.015 nan 8.230 nan 0.000 0.437 163 L N -0.535 120.610 121.223 -0.131 0.000 2.131 163 L HA -0.171 4.170 4.340 0.001 0.000 0.210 163 L C 2.807 179.505 176.870 -0.288 0.000 1.092 163 L CA 1.151 55.860 54.840 -0.218 0.000 0.759 163 L CB -0.575 41.409 42.059 -0.125 0.000 0.903 163 L HN 0.233 nan 8.230 nan 0.000 0.435 164 R N 0.255 120.635 120.500 -0.199 0.000 2.073 164 R HA -0.126 4.215 4.340 0.001 0.000 0.234 164 R C 2.336 178.530 176.300 -0.177 0.000 1.134 164 R CA 1.199 57.196 56.100 -0.173 0.000 0.952 164 R CB -0.454 29.767 30.300 -0.132 0.000 0.850 164 R HN 0.305 nan 8.270 nan 0.000 0.433 165 L N -0.038 121.075 121.223 -0.184 0.000 2.046 165 L HA -0.189 4.151 4.340 0.001 0.000 0.208 165 L C 2.401 179.178 176.870 -0.155 0.000 1.077 165 L CA 1.453 56.190 54.840 -0.173 0.000 0.747 165 L CB -0.739 41.209 42.059 -0.185 0.000 0.896 165 L HN 0.243 nan 8.230 nan 0.000 0.432 166 T N -0.570 113.867 114.554 -0.195 0.000 2.708 166 T HA -0.174 4.177 4.350 0.001 0.000 0.266 166 T C 2.015 176.608 174.700 -0.179 0.000 1.037 166 T CA 1.289 63.278 62.100 -0.184 0.000 1.146 166 T CB -0.168 68.562 68.868 -0.230 0.000 0.865 166 T HN 0.304 nan 8.240 nan 0.000 0.435 167 R N 0.594 120.931 120.500 -0.272 0.000 2.115 167 R HA 0.031 4.371 4.340 0.001 0.000 0.230 167 R C 2.649 178.948 176.300 -0.002 0.000 1.111 167 R CA 0.998 56.986 56.100 -0.187 0.000 0.976 167 R CB -0.244 29.894 30.300 -0.270 0.000 0.870 167 R HN 0.324 nan 8.270 nan 0.000 0.445 168 R N 1.342 121.861 120.500 0.032 0.000 2.091 168 R HA -0.121 4.219 4.340 0.001 0.000 0.238 168 R C 2.012 178.410 176.300 0.163 0.000 1.136 168 R CA 1.357 57.574 56.100 0.194 0.000 0.959 168 R CB -0.229 30.088 30.300 0.028 0.000 0.856 168 R HN 0.185 nan 8.270 nan 0.000 0.437 169 L N 0.293 121.551 121.223 0.059 0.000 2.109 169 L HA -0.115 4.225 4.340 0.001 0.000 0.207 169 L C 2.365 179.279 176.870 0.072 0.000 1.086 169 L CA 0.273 55.145 54.840 0.055 0.000 0.760 169 L CB -0.431 41.633 42.059 0.009 0.000 0.910 169 L HN 0.240 nan 8.230 nan 0.000 0.437 170 L N 0.373 121.633 121.223 0.062 0.000 2.081 170 L HA -0.173 4.168 4.340 0.001 0.000 0.212 170 L C 2.192 179.126 176.870 0.108 0.000 1.080 170 L CA 1.939 56.826 54.840 0.079 0.000 0.754 170 L CB -0.367 41.736 42.059 0.074 0.000 0.893 170 L HN 0.243 nan 8.230 nan 0.000 0.433 171 V N -4.314 115.686 119.914 0.144 0.000 3.596 171 V HA 0.143 4.264 4.120 0.001 0.000 0.289 171 V C 1.981 178.187 176.094 0.188 0.000 1.336 171 V CA 0.643 63.056 62.300 0.188 0.000 1.137 171 V CB -0.276 31.706 31.823 0.266 0.000 0.966 171 V HN 0.370 nan 8.190 nan 0.000 0.428 172 E N 2.617 122.906 120.200 0.149 0.000 2.268 172 E HA 0.015 4.366 4.350 0.001 0.000 0.195 172 E C 1.940 178.597 176.600 0.096 0.000 0.995 172 E CA 1.422 57.893 56.400 0.118 0.000 0.836 172 E CB -0.530 29.225 29.700 0.093 0.000 0.763 172 E HN 0.658 nan 8.360 nan 0.000 0.491 173 G N -1.306 107.553 108.800 0.099 0.000 3.284 173 G HA2 0.386 4.346 3.960 0.001 0.000 0.236 173 G HA3 0.386 4.346 3.960 0.001 0.000 0.236 173 G C 0.502 175.475 174.900 0.121 0.000 1.158 173 G CA 0.176 45.331 45.100 0.093 0.000 0.774 173 G HN 0.364 nan 8.290 nan 0.000 0.545 174 G N -0.740 108.153 108.800 0.155 0.000 3.418 174 G HA2 0.238 4.198 3.960 0.001 0.000 0.179 174 G HA3 0.238 4.198 3.960 0.001 0.000 0.179 174 G C 0.751 175.801 174.900 0.250 0.000 1.212 174 G CA 0.587 45.791 45.100 0.173 0.000 0.935 174 G HN 0.108 nan 8.290 nan 0.000 0.716 175 V N 1.836 121.890 119.914 0.233 0.000 2.568 175 V HA 0.004 4.125 4.120 0.001 0.000 0.253 175 V C 2.738 179.005 176.094 0.287 0.000 1.072 175 V CA 3.144 65.617 62.300 0.288 0.000 1.084 175 V CB -0.723 31.306 31.823 0.343 0.000 0.676 175 V HN 0.772 nan 8.190 nan 0.000 0.469 176 G N -1.031 107.934 108.800 0.275 0.000 2.469 176 G HA2 -0.277 3.683 3.960 0.001 0.000 0.220 176 G HA3 -0.277 3.683 3.960 0.001 0.000 0.220 176 G C 1.359 176.185 174.900 -0.123 0.000 1.136 176 G CA 0.751 45.874 45.100 0.038 0.000 0.759 176 G HN 0.539 nan 8.290 nan 0.000 0.562 177 Q N -0.571 119.244 119.800 0.025 0.000 2.500 177 Q HA 0.071 4.411 4.340 0.001 0.000 0.213 177 Q C 0.817 176.619 176.000 -0.329 0.000 0.974 177 Q CA 0.535 56.265 55.803 -0.121 0.000 0.918 177 Q CB -0.063 28.624 28.738 -0.086 0.000 0.980 177 Q HN 0.670 nan 8.270 nan 0.000 0.505 178 F N -1.008 118.829 119.950 -0.189 0.000 2.735 178 F HA 0.341 4.869 4.527 0.001 0.000 0.304 178 F C 1.517 177.134 175.800 -0.304 0.000 1.119 178 F CA -0.277 57.612 58.000 -0.186 0.000 1.280 178 F CB 0.236 39.172 39.000 -0.108 0.000 0.994 178 F HN -0.061 nan 8.300 nan 0.000 0.520 179 A N 0.070 122.627 122.820 -0.437 0.000 1.877 179 A HA -0.185 4.136 4.320 0.001 0.000 0.216 179 A C 2.126 179.510 177.584 -0.335 0.000 1.186 179 A CA 2.106 53.663 52.037 -0.800 0.000 0.620 179 A CB -0.452 17.725 19.000 -1.373 0.000 0.822 179 A HN 0.249 nan 8.150 nan 0.000 0.443 180 D N 0.001 120.255 120.400 -0.243 0.000 2.123 180 D HA -0.097 4.544 4.640 0.001 0.000 0.196 180 D C 2.233 178.480 176.300 -0.088 0.000 0.992 180 D CA 1.550 55.469 54.000 -0.136 0.000 0.833 180 D CB -0.337 40.389 40.800 -0.123 0.000 0.954 180 D HN 0.438 nan 8.370 nan 0.000 0.455 181 A N 1.024 123.803 122.820 -0.069 0.000 1.930 181 A HA -0.104 4.216 4.320 0.001 0.000 0.217 181 A C 2.287 179.860 177.584 -0.018 0.000 1.175 181 A CA 0.763 52.798 52.037 -0.004 0.000 0.627 181 A CB -0.723 18.346 19.000 0.115 0.000 0.815 181 A HN 0.276 nan 8.150 nan 0.000 0.443 182 L N -0.134 121.063 121.223 -0.043 0.000 2.017 182 L HA -0.142 4.198 4.340 0.001 0.000 0.208 182 L C 2.322 179.128 176.870 -0.107 0.000 1.073 182 L CA 1.728 56.501 54.840 -0.112 0.000 0.745 182 L CB -0.274 41.691 42.059 -0.156 0.000 0.894 182 L HN 0.188 nan 8.230 nan 0.000 0.432 183 V N 0.412 120.285 119.914 -0.068 0.000 2.469 183 V HA -0.281 3.840 4.120 0.001 0.000 0.251 183 V C 2.630 178.700 176.094 -0.041 0.000 1.064 183 V CA 1.700 63.974 62.300 -0.045 0.000 1.066 183 V CB -1.059 30.754 31.823 -0.017 0.000 0.667 183 V HN 0.621 nan 8.190 nan 0.000 0.461 184 A N -0.332 122.464 122.820 -0.041 0.000 2.208 184 A HA 0.443 4.764 4.320 0.001 0.000 0.209 184 A C 1.465 179.030 177.584 -0.031 0.000 1.161 184 A CA 0.653 52.671 52.037 -0.031 0.000 0.782 184 A CB -0.328 18.656 19.000 -0.028 0.000 0.816 184 A HN 0.525 nan 8.150 nan 0.000 0.477 185 A N 0.657 123.451 122.820 -0.044 0.000 2.457 185 A HA 0.599 4.919 4.320 0.001 0.000 0.298 185 A C 0.343 177.904 177.584 -0.038 0.000 1.288 185 A CA 0.503 52.514 52.037 -0.043 0.000 0.956 185 A CB -0.781 18.182 19.000 -0.062 0.000 1.135 185 A HN 1.188 nan 8.150 nan 0.000 0.535 186 A N 4.464 127.268 122.820 -0.026 0.000 2.414 186 A HA 0.849 5.169 4.320 0.001 0.000 0.306 186 A C -2.391 175.183 177.584 -0.016 0.000 1.054 186 A CA -1.308 50.717 52.037 -0.020 0.000 0.724 186 A CB 0.679 19.670 19.000 -0.016 0.000 1.267 186 A HN 0.700 nan 8.150 nan 0.000 0.418 187 P HA 0.471 nan 4.420 nan 0.000 0.274 187 P C -2.498 174.797 177.300 -0.008 0.000 1.237 187 P CA -0.744 62.350 63.100 -0.010 0.000 0.793 187 P CB -0.405 31.290 31.700 -0.008 0.000 0.977 188 P HA 0.174 nan 4.420 nan 0.000 0.272 188 P C 0.364 177.661 177.300 -0.005 0.000 1.223 188 P CA -0.053 63.044 63.100 -0.006 0.000 0.784 188 P CB 0.537 32.234 31.700 -0.005 0.000 0.923 189 G N 0.112 108.909 108.800 -0.004 0.000 2.882 189 G HA2 0.400 4.361 3.960 0.001 0.000 0.164 189 G HA3 0.400 4.361 3.960 0.001 0.000 0.164 189 G C 0.809 175.708 174.900 -0.003 0.000 1.429 189 G CA 0.113 45.211 45.100 -0.003 0.000 1.059 189 G HN 0.492 nan 8.290 nan 0.000 0.581 190 A N -0.472 122.347 122.820 -0.002 0.000 2.208 190 A HA 0.215 4.535 4.320 0.001 0.000 0.209 190 A C 1.399 178.982 177.584 -0.002 0.000 1.161 190 A CA 0.805 52.841 52.037 -0.002 0.000 0.782 190 A CB -0.669 18.331 19.000 -0.001 0.000 0.816 190 A HN 0.658 nan 8.150 nan 0.000 0.477 191 E N 0.000 120.199 120.200 -0.002 0.000 2.725 191 E HA 0.000 4.350 4.350 0.001 0.000 0.291 191 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 191 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 191 E HN 0.000 nan 8.360 nan 0.000 0.440