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 2an6_1_D DATA FIRST_RESID 92 DATA SEQUENCE NSVLFPCKYA SSGCEITLPH TEKAEHEELC EFRPYSCPCP GASCKWQGSL DATA SEQUENCE DAVMPHLMHQ HKSITTLQGE DIVFLATDIN LPGAVDWVMM QSCFGFHFML DATA SEQUENCE VLEKQEKYDG HQQFFAIVQL IGTRKQAENF AYRLELNGHR RRLTWEATPR DATA SEQUENCE SIHEGIATAI MNSDCLVFDT SIAQLFAENG NLGINVTISM C 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 92 N HA 0.000 nan 4.740 nan 0.000 0.220 92 N C 0.000 175.490 175.510 -0.034 0.000 1.280 92 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 92 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 93 S N 0.260 115.933 115.700 -0.045 0.000 2.454 93 S HA 0.463 4.914 4.470 -0.031 0.000 0.306 93 S C 0.001 174.536 174.600 -0.108 0.000 1.100 93 S CA -0.553 57.614 58.200 -0.054 0.000 1.087 93 S CB 1.472 64.651 63.200 -0.035 0.000 1.019 93 S HN 0.139 nan 8.310 nan 0.000 0.480 94 V N 4.899 124.735 119.914 -0.131 0.000 2.720 94 V HA 0.100 4.201 4.120 -0.031 0.000 0.307 94 V C -0.086 175.698 176.094 -0.517 0.000 1.071 94 V CA 0.315 62.453 62.300 -0.270 0.000 1.199 94 V CB -0.734 30.974 31.823 -0.193 0.000 0.900 94 V HN 0.635 nan 8.190 nan 0.000 0.494 95 L N 4.859 125.659 121.223 -0.705 0.000 2.381 95 L HA 0.787 5.108 4.340 -0.031 0.000 0.268 95 L C -0.780 175.529 176.870 -0.934 0.000 0.997 95 L CA -0.278 54.146 54.840 -0.692 0.000 0.818 95 L CB 1.794 43.673 42.059 -0.300 0.000 1.310 95 L HN 0.495 nan 8.230 nan 0.000 0.416 96 F N 0.600 120.546 119.950 -0.007 0.000 2.613 96 F HA 0.723 5.232 4.527 -0.031 0.000 0.314 96 F C -2.375 173.393 175.800 -0.053 0.000 1.075 96 F CA -2.073 55.916 58.000 -0.019 0.000 0.945 96 F CB 1.572 40.576 39.000 0.006 0.000 1.310 96 F HN 0.229 nan 8.300 nan 0.000 0.467 97 P HA 0.225 nan 4.420 nan 0.000 0.297 97 P C -1.042 176.227 177.300 -0.050 0.000 1.307 97 P CA -0.558 62.537 63.100 -0.007 0.000 0.773 97 P CB 1.419 33.107 31.700 -0.020 0.000 1.265 98 C N 0.310 119.536 119.300 -0.123 0.000 2.401 98 C HA 0.287 4.728 4.460 -0.031 0.000 0.365 98 C C 2.069 176.994 174.990 -0.109 0.000 1.250 98 C CA -0.278 58.657 59.018 -0.138 0.000 2.131 98 C CB -0.811 26.802 27.740 -0.211 0.000 2.445 98 C HN 0.539 nan 8.230 nan 0.000 0.550 99 K N 2.245 122.545 120.400 -0.166 0.000 2.281 99 K HA -0.120 4.181 4.320 -0.031 0.000 0.203 99 K C 0.294 176.675 176.600 -0.365 0.000 1.046 99 K CA 1.857 57.963 56.287 -0.301 0.000 0.938 99 K CB -0.102 32.140 32.500 -0.431 0.000 0.737 99 K HN 0.842 nan 8.250 nan 0.000 0.458 100 Y N -0.605 119.701 120.300 0.010 0.000 2.537 100 Y HA 0.156 4.686 4.550 -0.034 0.000 0.303 100 Y C 1.565 177.434 175.900 -0.053 0.000 1.176 100 Y CA -0.442 57.672 58.100 0.023 0.000 1.273 100 Y CB 0.200 38.730 38.460 0.116 0.000 1.110 100 Y HN 0.039 nan 8.280 nan 0.000 0.518 101 A N -0.731 122.082 122.820 -0.011 0.000 2.066 101 A HA -0.110 4.191 4.320 -0.031 0.000 0.218 101 A C 2.237 179.791 177.584 -0.049 0.000 1.157 101 A CA 1.478 53.469 52.037 -0.078 0.000 0.670 101 A CB -0.417 18.532 19.000 -0.085 0.000 0.804 101 A HN 0.373 nan 8.150 nan 0.000 0.453 102 S N 0.634 116.325 115.700 -0.015 0.000 2.368 102 S HA -0.103 4.348 4.470 -0.031 0.000 0.225 102 S C 1.859 176.480 174.600 0.034 0.000 1.030 102 S CA 1.595 59.797 58.200 0.002 0.000 0.999 102 S CB -0.201 62.999 63.200 -0.000 0.000 0.844 102 S HN 0.652 nan 8.310 nan 0.000 0.459 103 S N 0.225 115.977 115.700 0.087 0.000 2.593 103 S HA 0.417 4.868 4.470 -0.031 0.000 0.217 103 S C 1.087 175.765 174.600 0.130 0.000 0.966 103 S CA 0.384 58.664 58.200 0.133 0.000 0.914 103 S CB 0.450 63.781 63.200 0.218 0.000 0.776 103 S HN 0.726 nan 8.310 nan 0.000 0.523 104 G N 0.839 109.629 108.800 -0.016 0.000 2.327 104 G HA2 -0.183 3.759 3.960 -0.031 0.000 0.159 104 G HA3 -0.183 3.759 3.960 -0.031 0.000 0.159 104 G C -0.137 174.376 174.900 -0.645 0.000 1.056 104 G CA -0.397 44.622 45.100 -0.134 0.000 0.751 104 G HN 0.519 nan 8.290 nan 0.000 0.488 105 C N -0.439 118.482 119.300 -0.632 0.000 2.365 105 C HA 0.828 5.270 4.460 -0.031 0.000 0.349 105 C C 1.380 176.156 174.990 -0.357 0.000 1.191 105 C CA -0.088 58.451 59.018 -0.799 0.000 2.114 105 C CB 1.527 29.008 27.740 -0.432 0.000 2.367 105 C HN 0.607 nan 8.230 nan 0.000 0.530 106 E N 1.623 121.671 120.200 -0.253 0.000 2.474 106 E HA 0.228 4.559 4.350 -0.031 0.000 0.215 106 E C 0.002 176.556 176.600 -0.078 0.000 0.867 106 E CA -0.082 56.244 56.400 -0.123 0.000 1.135 106 E CB 0.393 30.049 29.700 -0.074 0.000 1.147 106 E HN 0.564 nan 8.360 nan 0.000 0.534 107 I N 2.705 123.238 120.570 -0.062 0.000 2.588 107 I HA 0.044 4.195 4.170 -0.031 0.000 0.283 107 I C 0.511 176.550 176.117 -0.130 0.000 1.119 107 I CA 0.582 61.850 61.300 -0.053 0.000 1.419 107 I CB 0.688 38.714 38.000 0.043 0.000 1.394 107 I HN -0.008 nan 8.210 nan 0.000 0.562 108 T N 5.689 120.192 114.554 -0.085 0.000 2.840 108 T HA 0.770 5.101 4.350 -0.031 0.000 0.287 108 T C -0.713 173.948 174.700 -0.065 0.000 0.991 108 T CA -0.689 61.362 62.100 -0.081 0.000 0.964 108 T CB 1.384 70.216 68.868 -0.059 0.000 0.954 108 T HN 0.381 nan 8.240 nan 0.000 0.438 109 L N 3.701 124.890 121.223 -0.057 0.000 2.359 109 L HA 0.689 5.010 4.340 -0.031 0.000 0.256 109 L C -2.262 174.606 176.870 -0.004 0.000 1.026 109 L CA -2.885 51.936 54.840 -0.031 0.000 0.828 109 L CB 2.901 44.955 42.059 -0.008 0.000 1.406 109 L HN 0.463 nan 8.230 nan 0.000 0.413 110 P HA 0.015 nan 4.420 nan 0.000 0.272 110 P C -0.135 177.281 177.300 0.195 0.000 1.240 110 P CA 0.011 63.131 63.100 0.034 0.000 0.791 110 P CB 0.788 32.494 31.700 0.011 0.000 0.978 111 H N 0.896 120.135 119.070 0.281 0.000 2.326 111 H HA -0.096 4.441 4.556 -0.031 0.000 0.301 111 H C 1.355 176.761 175.328 0.130 0.000 1.081 111 H CA 2.565 58.780 56.048 0.279 0.000 1.334 111 H CB -0.536 29.435 29.762 0.349 0.000 1.385 111 H HN 0.382 nan 8.280 nan 0.000 0.504 112 T N -1.757 112.953 114.554 0.260 0.000 3.427 112 T HA -0.060 4.272 4.350 -0.031 0.000 0.256 112 T C 0.914 175.655 174.700 0.068 0.000 1.172 112 T CA 0.986 63.181 62.100 0.158 0.000 1.018 112 T CB -0.167 68.783 68.868 0.138 0.000 0.981 112 T HN 0.588 nan 8.240 nan 0.000 0.555 113 E N -0.852 119.370 120.200 0.037 0.000 2.948 113 E HA 0.209 4.540 4.350 -0.031 0.000 0.186 113 E C 1.259 177.861 176.600 0.004 0.000 0.951 113 E CA -0.240 56.176 56.400 0.026 0.000 1.308 113 E CB 0.386 30.111 29.700 0.042 0.000 1.037 113 E HN 0.309 nan 8.360 nan 0.000 0.469 114 K N 0.295 120.652 120.400 -0.072 0.000 1.992 114 K HA 0.139 4.441 4.320 -0.031 0.000 0.210 114 K C 1.757 178.326 176.600 -0.051 0.000 1.036 114 K CA 1.078 57.302 56.287 -0.106 0.000 0.946 114 K CB -0.035 32.266 32.500 -0.331 0.000 0.742 114 K HN 0.099 nan 8.250 nan 0.000 0.442 115 A N 1.514 124.288 122.820 -0.077 0.000 2.259 115 A HA -0.129 4.172 4.320 -0.031 0.000 0.212 115 A C 1.480 179.084 177.584 0.032 0.000 1.178 115 A CA 1.094 53.121 52.037 -0.018 0.000 0.734 115 A CB -0.489 18.492 19.000 -0.032 0.000 0.774 115 A HN 0.467 nan 8.150 nan 0.000 0.481 116 E N -0.888 119.336 120.200 0.040 0.000 2.001 116 E HA -0.217 4.114 4.350 -0.031 0.000 0.193 116 E C 1.869 178.527 176.600 0.097 0.000 0.994 116 E CA 1.435 57.869 56.400 0.057 0.000 0.815 116 E CB -0.406 29.326 29.700 0.053 0.000 0.770 116 E HN 0.924 nan 8.360 nan 0.000 0.453 117 H N 1.150 120.234 119.070 0.023 0.000 2.267 117 H HA -0.137 4.400 4.556 -0.032 0.000 0.297 117 H C 2.014 177.385 175.328 0.071 0.000 1.080 117 H CA 2.106 58.179 56.048 0.042 0.000 1.278 117 H CB 0.117 29.909 29.762 0.050 0.000 1.365 117 H HN 0.116 nan 8.280 nan 0.000 0.489 118 E N 0.167 120.610 120.200 0.404 0.000 2.086 118 E HA -0.293 4.038 4.350 -0.031 0.000 0.200 118 E C 2.262 179.050 176.600 0.313 0.000 1.012 118 E CA 1.469 58.115 56.400 0.409 0.000 0.812 118 E CB -0.131 29.698 29.700 0.213 0.000 0.743 118 E HN 0.642 nan 8.360 nan 0.000 0.453 119 E N 0.791 121.090 120.200 0.165 0.000 2.000 119 E HA -0.189 4.143 4.350 -0.031 0.000 0.199 119 E C 1.539 178.124 176.600 -0.025 0.000 1.011 119 E CA 1.001 57.451 56.400 0.083 0.000 0.836 119 E CB -0.078 29.650 29.700 0.046 0.000 0.778 119 E HN 0.191 nan 8.360 nan 0.000 0.462 120 L N 1.219 122.398 121.223 -0.073 0.000 2.747 120 L HA 0.081 4.402 4.340 -0.031 0.000 0.248 120 L C 0.745 177.444 176.870 -0.286 0.000 1.191 120 L CA -0.638 54.092 54.840 -0.184 0.000 1.003 120 L CB -0.313 41.673 42.059 -0.122 0.000 1.235 120 L HN 0.216 nan 8.230 nan 0.000 0.426 121 C N 0.292 119.438 119.300 -0.256 0.000 2.466 121 C HA 0.214 4.655 4.460 -0.031 0.000 0.379 121 C C 1.360 176.234 174.990 -0.193 0.000 1.251 121 C CA -0.477 58.387 59.018 -0.257 0.000 2.263 121 C CB 0.668 28.413 27.740 0.009 0.000 2.511 121 C HN 0.476 nan 8.230 nan 0.000 0.573 122 E N 2.624 122.766 120.200 -0.097 0.000 2.338 122 E HA 0.262 4.593 4.350 -0.031 0.000 0.231 122 E C -0.488 175.901 176.600 -0.351 0.000 1.231 122 E CA 0.273 56.590 56.400 -0.139 0.000 1.490 122 E CB -0.102 29.487 29.700 -0.185 0.000 1.360 122 E HN 0.717 nan 8.360 nan 0.000 0.435 123 F N -0.716 119.193 119.950 -0.067 0.000 2.974 123 F HA 0.180 4.688 4.527 -0.032 0.000 0.357 123 F C 0.714 176.279 175.800 -0.392 0.000 1.114 123 F CA -0.596 57.341 58.000 -0.105 0.000 1.099 123 F CB 0.754 39.779 39.000 0.041 0.000 1.205 123 F HN -0.116 nan 8.300 nan 0.000 0.535 124 R N 3.078 123.268 120.500 -0.518 0.000 2.220 124 R HA 0.321 4.643 4.340 -0.031 0.000 0.340 124 R C -2.705 173.172 176.300 -0.704 0.000 1.076 124 R CA -1.492 54.001 56.100 -1.012 0.000 0.920 124 R CB 0.334 30.137 30.300 -0.828 0.000 1.062 124 R HN -0.133 nan 8.270 nan 0.000 0.469 125 P HA -0.098 nan 4.420 nan 0.000 0.264 125 P C -1.072 175.989 177.300 -0.398 0.000 1.183 125 P CA 0.359 63.242 63.100 -0.361 0.000 0.763 125 P CB 0.211 31.790 31.700 -0.203 0.000 0.807 126 Y N 0.585 120.719 120.300 -0.277 0.000 2.425 126 Y HA 0.137 4.667 4.550 -0.032 0.000 0.331 126 Y C 1.710 177.567 175.900 -0.072 0.000 1.157 126 Y CA 0.174 58.163 58.100 -0.184 0.000 1.372 126 Y CB 0.010 38.416 38.460 -0.090 0.000 1.253 126 Y HN 0.347 nan 8.280 nan 0.000 0.536 127 S N 1.894 117.668 115.700 0.123 0.000 2.661 127 S HA 0.256 4.707 4.470 -0.031 0.000 0.265 127 S C 0.047 174.826 174.600 0.298 0.000 1.225 127 S CA -1.090 57.202 58.200 0.155 0.000 0.986 127 S CB 0.575 63.837 63.200 0.103 0.000 1.008 127 S HN 0.921 nan 8.310 nan 0.000 0.565 128 C N 1.186 120.680 119.300 0.324 0.000 2.627 128 C HA 0.505 4.946 4.460 -0.031 0.000 0.404 128 C C -1.315 173.786 174.990 0.185 0.000 1.340 128 C CA -1.197 58.025 59.018 0.340 0.000 1.758 128 C CB -0.263 27.733 27.740 0.426 0.000 2.501 128 C HN 0.717 nan 8.230 nan 0.000 0.588 129 P HA 0.003 nan 4.420 nan 0.000 0.219 129 P C 0.988 178.312 177.300 0.039 0.000 1.150 129 P CA 0.390 63.529 63.100 0.065 0.000 0.814 129 P CB -0.185 31.522 31.700 0.011 0.000 0.787 130 C N 2.565 121.862 119.300 -0.006 0.000 2.431 130 C HA 0.002 4.443 4.460 -0.031 0.000 0.397 130 C C -1.607 173.423 174.990 0.067 0.000 1.436 130 C CA -0.972 58.049 59.018 0.005 0.000 1.596 130 C CB -1.047 26.673 27.740 -0.034 0.000 2.550 130 C HN 0.251 nan 8.230 nan 0.000 0.596 131 P HA -0.042 nan 4.420 nan 0.000 0.198 131 P C 0.754 178.098 177.300 0.073 0.000 0.910 131 P CA 1.411 64.553 63.100 0.070 0.000 1.202 131 P CB -0.616 31.126 31.700 0.071 0.000 1.231 132 G N 2.836 111.681 108.800 0.074 0.000 2.687 132 G HA2 -0.105 3.836 3.960 -0.031 0.000 0.209 132 G HA3 -0.105 3.836 3.960 -0.031 0.000 0.209 132 G C 1.260 176.202 174.900 0.071 0.000 1.146 132 G CA 0.482 45.633 45.100 0.085 0.000 0.787 132 G HN 0.540 nan 8.290 nan 0.000 0.532 133 A N 0.197 123.049 122.820 0.054 0.000 2.251 133 A HA 0.371 4.673 4.320 -0.031 0.000 0.209 133 A C 2.252 179.862 177.584 0.043 0.000 1.187 133 A CA 1.451 53.512 52.037 0.039 0.000 0.823 133 A CB -0.004 19.008 19.000 0.020 0.000 0.846 133 A HN 0.653 nan 8.150 nan 0.000 0.486 134 S N -2.820 112.916 115.700 0.061 0.000 2.663 134 S HA 0.166 4.617 4.470 -0.031 0.000 0.247 134 S C 0.324 174.969 174.600 0.076 0.000 1.074 134 S CA 0.414 58.648 58.200 0.056 0.000 0.955 134 S CB -0.316 62.912 63.200 0.046 0.000 0.901 134 S HN 0.741 nan 8.310 nan 0.000 0.505 135 C N 1.486 120.859 119.300 0.121 0.000 2.563 135 C HA 0.871 5.312 4.460 -0.031 0.000 0.314 135 C C -0.740 174.370 174.990 0.201 0.000 1.199 135 C CA -0.376 58.745 59.018 0.172 0.000 1.564 135 C CB 1.440 29.337 27.740 0.262 0.000 2.173 135 C HN 0.480 nan 8.230 nan 0.000 0.485 136 K N 3.585 124.106 120.400 0.201 0.000 3.278 136 K HA 0.269 4.570 4.320 -0.031 0.000 0.200 136 K C -0.714 175.984 176.600 0.163 0.000 1.107 136 K CA -0.325 56.060 56.287 0.163 0.000 0.923 136 K CB -0.093 32.461 32.500 0.089 0.000 0.787 136 K HN 0.792 nan 8.250 nan 0.000 0.481 137 W N 1.624 122.942 121.300 0.031 0.000 2.042 137 W HA 0.139 4.779 4.660 -0.034 0.000 0.358 137 W C -0.088 176.383 176.519 -0.081 0.000 1.325 137 W CA 0.728 57.995 57.345 -0.130 0.000 1.311 137 W CB 0.523 29.664 29.460 -0.531 0.000 1.210 137 W HN 0.230 nan 8.180 nan 0.000 0.620 138 Q N 2.246 121.294 119.800 -1.253 0.000 2.391 138 Q HA 0.543 4.864 4.340 -0.031 0.000 0.279 138 Q C -0.733 174.169 176.000 -1.830 0.000 1.028 138 Q CA -0.130 54.997 55.803 -1.127 0.000 0.836 138 Q CB 1.815 30.248 28.738 -0.508 0.000 1.414 138 Q HN 0.873 nan 8.270 nan 0.000 0.397 139 G N 0.812 108.914 108.800 -1.164 0.000 2.323 139 G HA2 0.240 4.181 3.960 -0.031 0.000 0.291 139 G HA3 0.240 4.181 3.960 -0.031 0.000 0.291 139 G C -1.262 173.627 174.900 -0.017 0.000 1.278 139 G CA -0.087 44.631 45.100 -0.636 0.000 0.860 139 G HN 0.729 nan 8.290 nan 0.000 0.504 140 S N -0.720 115.058 115.700 0.130 0.000 2.603 140 S HA 0.382 4.833 4.470 -0.031 0.000 0.268 140 S C 1.498 176.199 174.600 0.169 0.000 1.317 140 S CA 0.012 58.317 58.200 0.174 0.000 1.012 140 S CB 1.282 64.549 63.200 0.111 0.000 0.926 140 S HN 1.309 nan 8.310 nan 0.000 0.539 141 L N 1.832 123.076 121.223 0.035 0.000 2.042 141 L HA -0.041 4.280 4.340 -0.031 0.000 0.210 141 L C 1.749 178.555 176.870 -0.107 0.000 1.076 141 L CA 2.032 56.731 54.840 -0.234 0.000 0.749 141 L CB -1.621 40.267 42.059 -0.285 0.000 0.893 141 L HN 0.818 nan 8.230 nan 0.000 0.432 142 D N -0.085 120.296 120.400 -0.032 0.000 2.239 142 D HA -0.200 4.421 4.640 -0.031 0.000 0.202 142 D C 1.956 178.256 176.300 -0.001 0.000 0.993 142 D CA 1.453 55.441 54.000 -0.021 0.000 0.874 142 D CB -0.217 40.587 40.800 0.007 0.000 0.922 142 D HN 0.501 nan 8.370 nan 0.000 0.464 143 A N -0.010 122.860 122.820 0.084 0.000 2.238 143 A HA 0.142 4.443 4.320 -0.031 0.000 0.210 143 A C 2.208 179.771 177.584 -0.036 0.000 1.179 143 A CA 0.062 52.197 52.037 0.163 0.000 0.827 143 A CB 0.100 19.366 19.000 0.443 0.000 0.856 143 A HN 0.133 nan 8.150 nan 0.000 0.488 144 V N -0.615 119.248 119.914 -0.085 0.000 2.256 144 V HA -0.205 3.896 4.120 -0.031 0.000 0.240 144 V C 2.519 178.419 176.094 -0.324 0.000 1.036 144 V CA 1.533 63.675 62.300 -0.264 0.000 1.008 144 V CB -0.857 30.865 31.823 -0.167 0.000 0.648 144 V HN 0.441 nan 8.190 nan 0.000 0.453 145 M N 0.354 119.789 119.600 -0.275 0.000 2.113 145 M HA -0.152 4.310 4.480 -0.031 0.000 0.255 145 M C 0.302 176.425 176.300 -0.295 0.000 1.073 145 M CA 2.472 57.581 55.300 -0.317 0.000 1.091 145 M CB -2.383 30.009 32.600 -0.347 0.000 1.309 145 M HN 0.297 nan 8.290 nan 0.000 0.407 146 P HA -0.184 nan 4.420 nan 0.000 0.215 146 P C 1.380 178.566 177.300 -0.189 0.000 1.157 146 P CA 1.901 64.895 63.100 -0.177 0.000 0.868 146 P CB -0.514 31.136 31.700 -0.083 0.000 0.788 147 H N 0.579 119.413 119.070 -0.392 0.000 2.265 147 H HA -0.150 4.387 4.556 -0.032 0.000 0.293 147 H C 1.987 177.162 175.328 -0.256 0.000 1.089 147 H CA 1.622 57.369 56.048 -0.501 0.000 1.244 147 H CB -1.045 27.943 29.762 -1.290 0.000 1.355 147 H HN -0.172 nan 8.280 nan 0.000 0.485 148 L N -0.034 120.820 121.223 -0.615 0.000 1.978 148 L HA -0.243 4.079 4.340 -0.031 0.000 0.218 148 L C 2.749 179.450 176.870 -0.281 0.000 1.075 148 L CA 2.304 56.805 54.840 -0.566 0.000 0.767 148 L CB -1.277 40.498 42.059 -0.473 0.000 0.890 148 L HN 0.464 nan 8.230 nan 0.000 0.434 149 M N -1.826 117.606 119.600 -0.280 0.000 2.195 149 M HA -0.236 4.225 4.480 -0.031 0.000 0.260 149 M C 2.172 178.317 176.300 -0.258 0.000 1.066 149 M CA 1.453 56.591 55.300 -0.270 0.000 1.089 149 M CB -0.259 32.145 32.600 -0.328 0.000 1.377 149 M HN 0.268 nan 8.290 nan 0.000 0.411 150 H N -0.700 118.304 119.070 -0.110 0.000 2.337 150 H HA 0.092 4.629 4.556 -0.032 0.000 0.311 150 H C 2.017 177.294 175.328 -0.084 0.000 1.054 150 H CA 1.111 57.112 56.048 -0.078 0.000 1.385 150 H CB -0.232 29.497 29.762 -0.056 0.000 1.437 150 H HN 0.344 nan 8.280 nan 0.000 0.553 151 Q N 0.648 120.455 119.800 0.012 0.000 2.378 151 Q HA -0.024 4.297 4.340 -0.031 0.000 0.205 151 Q C 0.302 176.101 176.000 -0.335 0.000 0.954 151 Q CA 0.807 56.499 55.803 -0.184 0.000 0.901 151 Q CB 0.164 28.724 28.738 -0.295 0.000 0.981 151 Q HN 0.739 nan 8.270 nan 0.000 0.483 152 H N -0.840 118.131 119.070 -0.165 0.000 2.549 152 H HA 0.276 4.813 4.556 -0.032 0.000 0.253 152 H C 0.925 176.186 175.328 -0.111 0.000 1.170 152 H CA -0.297 55.670 56.048 -0.135 0.000 0.943 152 H CB 0.572 30.230 29.762 -0.174 0.000 1.849 152 H HN 0.046 nan 8.280 nan 0.000 0.603 153 K N 1.774 122.180 120.400 0.010 0.000 2.360 153 K HA -0.097 4.204 4.320 -0.031 0.000 0.201 153 K C 1.472 178.057 176.600 -0.025 0.000 1.046 153 K CA 1.065 57.338 56.287 -0.023 0.000 0.940 153 K CB 0.190 32.678 32.500 -0.021 0.000 0.748 153 K HN 0.248 nan 8.250 nan 0.000 0.465 154 S N 0.236 115.927 115.700 -0.014 0.000 2.653 154 S HA 0.015 4.466 4.470 -0.031 0.000 0.233 154 S C 0.692 175.275 174.600 -0.027 0.000 0.970 154 S CA 0.125 58.312 58.200 -0.020 0.000 0.947 154 S CB -0.453 62.736 63.200 -0.018 0.000 0.771 154 S HN 0.181 nan 8.310 nan 0.000 0.538 155 I N 3.158 123.708 120.570 -0.033 0.000 2.312 155 I HA 0.130 4.281 4.170 -0.031 0.000 0.291 155 I C 0.059 176.143 176.117 -0.054 0.000 1.031 155 I CA -0.382 60.890 61.300 -0.046 0.000 1.293 155 I CB 1.136 39.102 38.000 -0.058 0.000 1.403 155 I HN 0.067 nan 8.210 nan 0.000 0.484 156 T N 4.328 118.846 114.554 -0.061 0.000 2.930 156 T HA 0.136 4.467 4.350 -0.031 0.000 0.306 156 T C 0.316 174.986 174.700 -0.050 0.000 1.045 156 T CA -0.273 61.791 62.100 -0.060 0.000 1.134 156 T CB 0.569 69.388 68.868 -0.081 0.000 0.961 156 T HN 0.507 nan 8.240 nan 0.000 0.545 157 T N 2.731 117.266 114.554 -0.032 0.000 2.952 157 T HA 0.732 5.063 4.350 -0.031 0.000 0.286 157 T C -0.890 173.802 174.700 -0.013 0.000 1.024 157 T CA -0.699 61.398 62.100 -0.005 0.000 1.029 157 T CB 1.278 70.159 68.868 0.021 0.000 1.094 157 T HN 0.401 nan 8.240 nan 0.000 0.515 158 L N 2.206 123.428 121.223 -0.001 0.000 2.591 158 L HA 0.457 4.778 4.340 -0.031 0.000 0.257 158 L C -1.657 175.206 176.870 -0.012 0.000 0.935 158 L CA -0.479 54.355 54.840 -0.011 0.000 0.873 158 L CB 2.146 44.194 42.059 -0.017 0.000 1.397 158 L HN 0.864 nan 8.230 nan 0.000 0.414 159 Q N 2.925 122.710 119.800 -0.026 0.000 2.413 159 Q HA 0.965 5.286 4.340 -0.031 0.000 0.276 159 Q C -0.447 175.522 176.000 -0.051 0.000 1.099 159 Q CA -0.385 55.392 55.803 -0.043 0.000 0.814 159 Q CB 2.597 31.300 28.738 -0.059 0.000 1.379 159 Q HN 1.258 nan 8.270 nan 0.000 0.436 160 G N 0.770 109.526 108.800 -0.074 0.000 2.402 160 G HA2 -0.115 3.826 3.960 -0.031 0.000 0.666 160 G HA3 -0.115 3.826 3.960 -0.031 0.000 0.666 160 G C -0.257 174.583 174.900 -0.100 0.000 1.402 160 G CA -0.433 44.614 45.100 -0.090 0.000 0.920 160 G HN 0.655 nan 8.290 nan 0.000 0.651 161 E N -0.214 119.907 120.200 -0.132 0.000 2.209 161 E HA -0.091 4.240 4.350 -0.031 0.000 0.196 161 E C 0.276 176.857 176.600 -0.031 0.000 0.993 161 E CA 1.825 58.161 56.400 -0.107 0.000 0.819 161 E CB -0.002 29.631 29.700 -0.112 0.000 0.745 161 E HN 0.630 nan 8.360 nan 0.000 0.477 162 D N -0.773 119.611 120.400 -0.026 0.000 2.688 162 D HA 0.285 4.906 4.640 -0.031 0.000 0.210 162 D C -0.570 175.731 176.300 0.002 0.000 1.333 162 D CA -0.316 53.682 54.000 -0.004 0.000 0.920 162 D CB 0.134 40.935 40.800 0.002 0.000 1.554 162 D HN -0.115 nan 8.370 nan 0.000 0.579 163 I N 0.218 120.799 120.570 0.019 0.000 3.133 163 I HA 0.587 4.738 4.170 -0.031 0.000 0.311 163 I C -0.396 175.752 176.117 0.052 0.000 1.072 163 I CA -1.583 59.735 61.300 0.030 0.000 1.015 163 I CB 2.340 40.363 38.000 0.039 0.000 1.233 163 I HN 0.162 nan 8.210 nan 0.000 0.473 164 V N 3.167 123.117 119.914 0.061 0.000 2.350 164 V HA 0.249 4.350 4.120 -0.031 0.000 0.285 164 V C -0.547 175.638 176.094 0.152 0.000 1.014 164 V CA -0.509 61.843 62.300 0.086 0.000 0.831 164 V CB 1.296 33.152 31.823 0.055 0.000 1.000 164 V HN 0.449 nan 8.190 nan 0.000 0.433 165 F N 7.021 126.960 119.950 -0.019 0.000 2.424 165 F HA 0.641 5.150 4.527 -0.031 0.000 0.356 165 F C -0.549 175.230 175.800 -0.035 0.000 1.110 165 F CA -0.679 57.314 58.000 -0.012 0.000 1.161 165 F CB 0.940 39.932 39.000 -0.014 0.000 1.115 165 F HN 0.452 nan 8.300 nan 0.000 0.507 166 L N 7.632 129.102 121.223 0.412 0.000 2.342 166 L HA 0.640 4.962 4.340 -0.031 0.000 0.276 166 L C -1.028 176.022 176.870 0.300 0.000 0.997 166 L CA -0.455 54.543 54.840 0.263 0.000 0.838 166 L CB 1.102 43.235 42.059 0.124 0.000 1.224 166 L HN 0.659 nan 8.230 nan 0.000 0.416 167 A N 3.424 126.399 122.820 0.258 0.000 2.256 167 A HA 0.649 4.950 4.320 -0.031 0.000 0.317 167 A C 0.094 177.849 177.584 0.285 0.000 1.318 167 A CA -0.398 51.761 52.037 0.203 0.000 0.894 167 A CB -0.081 18.670 19.000 -0.415 0.000 1.165 167 A HN 0.740 nan 8.150 nan 0.000 0.525 168 T N 2.011 116.941 114.554 0.626 0.000 2.919 168 T HA 0.353 4.685 4.350 -0.031 0.000 0.302 168 T C -0.381 174.635 174.700 0.527 0.000 1.031 168 T CA -0.082 62.281 62.100 0.438 0.000 1.127 168 T CB 0.241 69.279 68.868 0.283 0.000 0.952 168 T HN 0.746 nan 8.240 nan 0.000 0.540 169 D N 1.366 121.961 120.400 0.325 0.000 3.038 169 D HA -0.156 4.465 4.640 -0.031 0.000 0.229 169 D C 1.182 177.755 176.300 0.456 0.000 1.182 169 D CA 0.214 54.388 54.000 0.291 0.000 0.852 169 D CB -0.821 40.099 40.800 0.200 0.000 0.932 169 D HN 0.654 nan 8.370 nan 0.000 0.406 170 I N -1.920 118.896 120.570 0.410 0.000 2.353 170 I HA -0.214 3.937 4.170 -0.031 0.000 0.248 170 I C 1.658 178.072 176.117 0.496 0.000 1.119 170 I CA 1.058 62.661 61.300 0.504 0.000 1.417 170 I CB -0.817 37.309 38.000 0.210 0.000 1.078 170 I HN 0.062 nan 8.210 nan 0.000 0.421 171 N N 1.422 120.316 118.700 0.322 0.000 2.651 171 N HA -0.073 4.648 4.740 -0.031 0.000 0.193 171 N C 0.519 176.147 175.510 0.198 0.000 1.149 171 N CA -0.023 53.169 53.050 0.237 0.000 0.933 171 N CB -0.230 38.354 38.487 0.163 0.000 0.974 171 N HN 0.187 nan 8.380 nan 0.000 0.448 172 L N 2.453 123.814 121.223 0.229 0.000 2.654 172 L HA 0.076 4.398 4.340 -0.031 0.000 0.271 172 L C -2.038 174.900 176.870 0.114 0.000 1.169 172 L CA -1.269 53.657 54.840 0.144 0.000 0.947 172 L CB 0.035 42.162 42.059 0.115 0.000 1.232 172 L HN -0.096 nan 8.230 nan 0.000 0.486 173 P HA 0.332 nan 4.420 nan 0.000 0.267 173 P C 0.125 177.442 177.300 0.028 0.000 1.200 173 P CA 0.626 63.752 63.100 0.044 0.000 0.772 173 P CB 0.532 32.250 31.700 0.029 0.000 0.855 174 G N 1.374 110.184 108.800 0.016 0.000 2.728 174 G HA2 0.068 4.010 3.960 -0.031 0.000 0.294 174 G HA3 0.068 4.010 3.960 -0.031 0.000 0.294 174 G C -0.290 174.616 174.900 0.010 0.000 1.342 174 G CA -0.469 44.634 45.100 0.004 0.000 0.866 174 G HN 0.624 nan 8.290 nan 0.000 0.534 175 A N -0.105 122.714 122.820 -0.002 0.000 2.618 175 A HA 0.523 4.824 4.320 -0.031 0.000 0.293 175 A C 0.875 178.464 177.584 0.008 0.000 1.413 175 A CA 0.790 52.829 52.037 0.004 0.000 1.074 175 A CB -0.636 18.355 19.000 -0.015 0.000 1.087 175 A HN 1.835 nan 8.150 nan 0.000 0.553 176 V N 2.627 122.572 119.914 0.052 0.000 2.743 176 V HA 0.423 4.524 4.120 -0.031 0.000 0.301 176 V C -0.185 175.956 176.094 0.079 0.000 1.057 176 V CA -0.536 61.740 62.300 -0.040 0.000 1.006 176 V CB 1.653 33.396 31.823 -0.132 0.000 1.024 176 V HN 0.811 nan 8.190 nan 0.000 0.473 177 D N 0.898 121.251 120.400 -0.078 0.000 2.819 177 D HA 0.487 5.108 4.640 -0.031 0.000 0.232 177 D C -1.214 175.167 176.300 0.135 0.000 1.160 177 D CA -0.146 53.965 54.000 0.186 0.000 0.858 177 D CB 1.572 42.438 40.800 0.109 0.000 1.610 177 D HN 0.490 nan 8.370 nan 0.000 0.481 178 W N 1.567 122.982 121.300 0.192 0.000 2.666 178 W HA 0.680 5.318 4.660 -0.037 0.000 0.334 178 W C -0.900 175.745 176.519 0.210 0.000 1.051 178 W CA -0.951 56.525 57.345 0.219 0.000 1.224 178 W CB 1.893 31.590 29.460 0.395 0.000 1.405 178 W HN 0.002 nan 8.180 nan 0.000 0.513 179 V N 3.719 123.798 119.914 0.275 0.000 2.925 179 V HA 0.604 4.706 4.120 -0.031 0.000 0.311 179 V C -0.218 175.865 176.094 -0.018 0.000 1.104 179 V CA -0.882 61.511 62.300 0.155 0.000 0.954 179 V CB 2.208 34.089 31.823 0.097 0.000 1.022 179 V HN 0.666 nan 8.190 nan 0.000 0.427 180 M N 3.544 123.122 119.600 -0.038 0.000 2.773 180 M HA 0.828 5.289 4.480 -0.031 0.000 0.270 180 M C -2.328 173.958 176.300 -0.023 0.000 1.238 180 M CA -0.558 54.667 55.300 -0.124 0.000 0.832 180 M CB 2.354 34.729 32.600 -0.374 0.000 1.672 180 M HN 0.573 nan 8.290 nan 0.000 0.480 181 M N 2.266 121.854 119.600 -0.019 0.000 2.465 181 M HA 0.476 4.937 4.480 -0.031 0.000 0.316 181 M C -1.465 174.876 176.300 0.067 0.000 1.121 181 M CA 0.023 55.350 55.300 0.045 0.000 0.934 181 M CB 2.110 34.736 32.600 0.043 0.000 1.692 181 M HN 0.665 nan 8.290 nan 0.000 0.444 182 Q N 2.244 122.122 119.800 0.129 0.000 2.695 182 Q HA 0.522 4.843 4.340 -0.031 0.000 0.246 182 Q C -1.406 174.681 176.000 0.144 0.000 0.961 182 Q CA -0.330 55.540 55.803 0.111 0.000 0.708 182 Q CB 0.930 29.723 28.738 0.093 0.000 1.282 182 Q HN 0.803 nan 8.270 nan 0.000 0.482 183 S N 1.654 117.367 115.700 0.022 0.000 2.523 183 S HA 0.720 5.171 4.470 -0.031 0.000 0.275 183 S C 0.023 174.589 174.600 -0.055 0.000 1.281 183 S CA -0.454 57.654 58.200 -0.153 0.000 1.050 183 S CB 0.482 63.430 63.200 -0.420 0.000 0.937 183 S HN 0.763 nan 8.310 nan 0.000 0.492 184 C N -0.486 118.839 119.300 0.041 0.000 3.275 184 C HA 0.711 5.152 4.460 -0.031 0.000 0.345 184 C C -0.106 175.061 174.990 0.295 0.000 1.257 184 C CA -1.333 57.697 59.018 0.021 0.000 1.203 184 C CB -1.202 26.497 27.740 -0.068 0.000 1.492 184 C HN 0.996 nan 8.230 nan 0.000 0.484 185 F N 1.039 121.087 119.950 0.163 0.000 2.699 185 F HA -0.042 4.466 4.527 -0.031 0.000 0.343 185 F C 1.776 177.778 175.800 0.336 0.000 0.633 185 F CA 2.133 60.319 58.000 0.309 0.000 1.365 185 F CB -1.245 38.066 39.000 0.518 0.000 1.795 185 F HN 2.266 nan 8.300 nan 0.000 0.304 186 G N -1.183 107.785 108.800 0.280 0.000 2.284 186 G HA2 -0.282 3.659 3.960 -0.031 0.000 0.216 186 G HA3 -0.282 3.659 3.960 -0.031 0.000 0.216 186 G C 0.109 174.912 174.900 -0.163 0.000 1.009 186 G CA -0.037 45.080 45.100 0.028 0.000 0.625 186 G HN 0.326 nan 8.290 nan 0.000 0.501 187 F N 1.303 121.296 119.950 0.073 0.000 2.518 187 F HA 0.777 5.285 4.527 -0.031 0.000 0.338 187 F C 0.915 176.650 175.800 -0.107 0.000 1.065 187 F CA -0.755 57.222 58.000 -0.040 0.000 1.012 187 F CB 1.200 40.053 39.000 -0.246 0.000 1.297 187 F HN 0.015 nan 8.300 nan 0.000 0.489 188 H N 0.130 119.217 119.070 0.029 0.000 2.621 188 H HA 0.458 4.994 4.556 -0.032 0.000 0.360 188 H C -1.566 173.663 175.328 -0.166 0.000 1.163 188 H CA -0.698 55.365 56.048 0.025 0.000 1.194 188 H CB 2.237 31.979 29.762 -0.034 0.000 1.649 188 H HN 0.346 nan 8.280 nan 0.000 0.532 189 F N 1.765 121.765 119.950 0.084 0.000 2.562 189 F HA 0.245 4.753 4.527 -0.033 0.000 0.319 189 F C -0.043 175.761 175.800 0.007 0.000 1.154 189 F CA -0.578 57.423 58.000 0.001 0.000 0.931 189 F CB 1.939 40.915 39.000 -0.040 0.000 1.198 189 F HN 0.227 nan 8.300 nan 0.000 0.444 190 M N 6.129 125.805 119.600 0.127 0.000 2.180 190 M HA 0.606 5.067 4.480 -0.031 0.000 0.350 190 M C -1.555 174.808 176.300 0.105 0.000 1.125 190 M CA -0.481 54.869 55.300 0.083 0.000 1.031 190 M CB 1.073 33.686 32.600 0.023 0.000 1.623 190 M HN 0.610 nan 8.290 nan 0.000 0.451 191 L N 4.832 126.141 121.223 0.143 0.000 2.431 191 L HA 0.884 5.206 4.340 -0.031 0.000 0.266 191 L C -1.124 175.954 176.870 0.347 0.000 0.978 191 L CA -0.999 53.963 54.840 0.204 0.000 0.822 191 L CB 1.983 44.205 42.059 0.272 0.000 1.310 191 L HN 0.325 nan 8.230 nan 0.000 0.409 192 V N 3.564 123.671 119.914 0.322 0.000 2.697 192 V HA 0.450 4.552 4.120 -0.031 0.000 0.300 192 V C -1.298 174.942 176.094 0.242 0.000 1.115 192 V CA -0.309 62.166 62.300 0.292 0.000 0.912 192 V CB 2.494 34.421 31.823 0.174 0.000 1.024 192 V HN 0.600 nan 8.190 nan 0.000 0.431 193 L N 4.434 125.853 121.223 0.328 0.000 2.471 193 L HA 0.685 5.006 4.340 -0.031 0.000 0.263 193 L C -0.530 176.571 176.870 0.384 0.000 0.985 193 L CA -0.019 54.930 54.840 0.182 0.000 0.868 193 L CB 1.569 43.528 42.059 -0.168 0.000 1.203 193 L HN 0.858 nan 8.230 nan 0.000 0.429 194 E N 4.551 124.949 120.200 0.329 0.000 2.182 194 E HA 0.254 4.585 4.350 -0.031 0.000 0.258 194 E C -1.077 175.728 176.600 0.342 0.000 0.879 194 E CA -0.659 55.946 56.400 0.341 0.000 0.754 194 E CB 1.225 31.040 29.700 0.192 0.000 1.162 194 E HN 0.548 nan 8.360 nan 0.000 0.419 195 K N 4.644 125.301 120.400 0.428 0.000 2.127 195 K HA 0.059 4.361 4.320 -0.031 0.000 0.261 195 K C -0.680 175.953 176.600 0.054 0.000 1.129 195 K CA -0.053 56.379 56.287 0.242 0.000 0.993 195 K CB 0.466 33.144 32.500 0.296 0.000 1.410 195 K HN 0.539 nan 8.250 nan 0.000 0.380 196 Q N 3.106 122.873 119.800 -0.056 0.000 2.372 196 Q HA 0.047 4.368 4.340 -0.031 0.000 0.259 196 Q C -0.985 174.912 176.000 -0.172 0.000 0.993 196 Q CA -0.454 55.234 55.803 -0.190 0.000 0.854 196 Q CB 1.218 29.724 28.738 -0.387 0.000 1.231 196 Q HN 0.505 nan 8.270 nan 0.000 0.462 197 E N 4.529 124.665 120.200 -0.106 0.000 2.271 197 E HA -0.101 4.230 4.350 -0.031 0.000 0.255 197 E C 0.224 176.765 176.600 -0.097 0.000 1.177 197 E CA 0.229 56.596 56.400 -0.056 0.000 0.946 197 E CB 0.562 30.240 29.700 -0.037 0.000 1.009 197 E HN 0.553 nan 8.360 nan 0.000 0.451 198 K N 3.589 123.929 120.400 -0.100 0.000 2.155 198 K HA -0.063 4.238 4.320 -0.031 0.000 0.203 198 K C -0.452 175.802 176.600 -0.575 0.000 1.052 198 K CA 0.976 57.062 56.287 -0.336 0.000 0.948 198 K CB 0.211 32.545 32.500 -0.277 0.000 0.728 198 K HN 0.460 nan 8.250 nan 0.000 0.448 199 Y N 0.338 120.656 120.300 0.031 0.000 2.553 199 Y HA 0.211 4.759 4.550 -0.003 0.000 0.347 199 Y C -0.719 175.204 175.900 0.039 0.000 1.019 199 Y CA -1.859 56.256 58.100 0.024 0.000 1.032 199 Y CB 0.959 39.430 38.460 0.020 0.000 1.284 199 Y HN -0.108 nan 8.280 nan 0.000 0.466 200 D N 1.177 121.680 120.400 0.173 0.000 2.487 200 D HA 0.327 4.949 4.640 -0.031 0.000 0.243 200 D C 1.186 177.557 176.300 0.118 0.000 1.154 200 D CA 1.949 56.012 54.000 0.105 0.000 0.876 200 D CB 0.807 41.650 40.800 0.072 0.000 1.161 200 D HN 0.905 nan 8.370 nan 0.000 0.478 201 G N 1.851 110.706 108.800 0.092 0.000 2.213 201 G HA2 -0.244 3.697 3.960 -0.031 0.000 0.226 201 G HA3 -0.244 3.697 3.960 -0.031 0.000 0.226 201 G C 0.127 175.100 174.900 0.121 0.000 0.992 201 G CA -0.083 45.071 45.100 0.090 0.000 0.632 201 G HN 0.696 nan 8.290 nan 0.000 0.511 202 H N 0.465 119.567 119.070 0.053 0.000 2.727 202 H HA 0.642 5.179 4.556 -0.032 0.000 0.330 202 H C -0.378 174.960 175.328 0.017 0.000 0.986 202 H CA -0.305 55.770 56.048 0.046 0.000 1.251 202 H CB 1.312 31.126 29.762 0.088 0.000 1.493 202 H HN 0.204 nan 8.280 nan 0.000 0.515 203 Q N 3.605 123.333 119.800 -0.120 0.000 2.430 203 Q HA 0.253 4.574 4.340 -0.031 0.000 0.245 203 Q C -0.777 175.098 176.000 -0.210 0.000 1.021 203 Q CA -0.565 55.149 55.803 -0.148 0.000 0.867 203 Q CB 0.953 29.563 28.738 -0.213 0.000 1.210 203 Q HN 0.621 nan 8.270 nan 0.000 0.487 204 Q N 1.447 121.215 119.800 -0.054 0.000 2.248 204 Q HA 0.492 4.813 4.340 -0.031 0.000 0.263 204 Q C -0.974 174.931 176.000 -0.159 0.000 1.007 204 Q CA -0.443 55.302 55.803 -0.097 0.000 0.877 204 Q CB 1.824 30.604 28.738 0.070 0.000 1.315 204 Q HN 0.457 nan 8.270 nan 0.000 0.454 205 F N 0.407 120.103 119.950 -0.424 0.000 2.403 205 F HA 0.503 5.013 4.527 -0.029 0.000 0.326 205 F C -0.240 175.237 175.800 -0.539 0.000 1.081 205 F CA -0.550 57.136 58.000 -0.522 0.000 1.041 205 F CB 0.910 39.074 39.000 -1.394 0.000 1.234 205 F HN 0.437 nan 8.300 nan 0.000 0.503 206 F N 1.608 121.480 119.950 -0.130 0.000 2.766 206 F HA 0.393 4.903 4.527 -0.028 0.000 0.355 206 F C 0.050 175.810 175.800 -0.066 0.000 1.434 206 F CA -0.813 57.118 58.000 -0.116 0.000 1.139 206 F CB 0.423 39.381 39.000 -0.070 0.000 1.816 206 F HN 0.408 nan 8.300 nan 0.000 0.600 207 A N 2.693 125.515 122.820 0.003 0.000 2.363 207 A HA 0.790 5.091 4.320 -0.031 0.000 0.270 207 A C -0.332 177.282 177.584 0.050 0.000 1.121 207 A CA -0.194 51.845 52.037 0.004 0.000 0.800 207 A CB 0.807 19.764 19.000 -0.072 0.000 1.052 207 A HN 0.663 nan 8.150 nan 0.000 0.493 208 I N 1.581 122.193 120.570 0.069 0.000 3.149 208 I HA 0.522 4.674 4.170 -0.031 0.000 0.310 208 I C -1.736 174.331 176.117 -0.083 0.000 1.343 208 I CA -0.652 60.697 61.300 0.081 0.000 0.955 208 I CB 2.233 40.308 38.000 0.126 0.000 1.309 208 I HN 0.405 nan 8.210 nan 0.000 0.478 209 V N 3.845 123.516 119.914 -0.405 0.000 2.656 209 V HA 0.522 4.623 4.120 -0.031 0.000 0.307 209 V C -1.125 174.840 176.094 -0.215 0.000 1.051 209 V CA -0.406 61.640 62.300 -0.423 0.000 0.893 209 V CB 1.993 33.332 31.823 -0.807 0.000 0.999 209 V HN 0.782 nan 8.190 nan 0.000 0.426 210 Q N 3.741 123.532 119.800 -0.015 0.000 2.389 210 Q HA 0.757 5.078 4.340 -0.031 0.000 0.277 210 Q C -1.213 174.772 176.000 -0.025 0.000 1.082 210 Q CA -0.866 54.951 55.803 0.022 0.000 0.810 210 Q CB 2.743 31.497 28.738 0.028 0.000 1.374 210 Q HN 0.543 nan 8.270 nan 0.000 0.422 211 L N 2.435 123.564 121.223 -0.157 0.000 2.257 211 L HA 0.471 4.792 4.340 -0.031 0.000 0.290 211 L C -0.852 175.823 176.870 -0.325 0.000 1.044 211 L CA -0.377 54.135 54.840 -0.546 0.000 0.810 211 L CB 0.779 42.438 42.059 -0.667 0.000 1.193 211 L HN 0.794 nan 8.230 nan 0.000 0.425 212 I N 6.567 126.947 120.570 -0.317 0.000 2.710 212 I HA 0.309 4.460 4.170 -0.031 0.000 0.307 212 I C 0.915 176.947 176.117 -0.141 0.000 1.175 212 I CA 0.350 61.533 61.300 -0.196 0.000 2.125 212 I CB -1.459 36.442 38.000 -0.164 0.000 1.576 212 I HN 0.807 nan 8.210 nan 0.000 0.995 213 G N 2.112 110.834 108.800 -0.130 0.000 2.606 213 G HA2 0.440 4.381 3.960 -0.031 0.000 0.300 213 G HA3 0.440 4.381 3.960 -0.031 0.000 0.300 213 G C -0.643 174.277 174.900 0.033 0.000 1.360 213 G CA -0.386 44.701 45.100 -0.023 0.000 0.783 213 G HN 0.245 nan 8.290 nan 0.000 0.484 214 T N -2.126 112.487 114.554 0.099 0.000 2.849 214 T HA 0.335 4.666 4.350 -0.031 0.000 0.284 214 T C 1.785 176.546 174.700 0.102 0.000 1.004 214 T CA 0.458 62.660 62.100 0.171 0.000 1.021 214 T CB 1.129 70.086 68.868 0.148 0.000 1.013 214 T HN 0.807 nan 8.240 nan 0.000 0.527 215 R N 1.223 121.782 120.500 0.098 0.000 2.115 215 R HA -0.010 4.311 4.340 -0.031 0.000 0.230 215 R C 2.353 178.670 176.300 0.028 0.000 1.111 215 R CA 1.308 57.434 56.100 0.044 0.000 0.976 215 R CB -0.458 29.839 30.300 -0.005 0.000 0.870 215 R HN 0.687 nan 8.270 nan 0.000 0.445 216 K N 1.328 121.744 120.400 0.027 0.000 2.063 216 K HA -0.192 4.109 4.320 -0.031 0.000 0.208 216 K C 2.245 178.861 176.600 0.027 0.000 1.048 216 K CA 1.835 58.135 56.287 0.022 0.000 0.928 216 K CB 0.040 32.555 32.500 0.025 0.000 0.713 216 K HN 0.342 nan 8.250 nan 0.000 0.442 217 Q N -0.292 119.529 119.800 0.035 0.000 2.030 217 Q HA -0.158 4.163 4.340 -0.031 0.000 0.204 217 Q C 2.224 178.230 176.000 0.010 0.000 0.986 217 Q CA 1.571 57.382 55.803 0.014 0.000 0.843 217 Q CB -0.276 28.454 28.738 -0.014 0.000 0.904 217 Q HN 0.461 nan 8.270 nan 0.000 0.420 218 A N 1.025 123.846 122.820 0.001 0.000 2.076 218 A HA -0.224 4.077 4.320 -0.031 0.000 0.220 218 A C 1.863 179.529 177.584 0.137 0.000 1.160 218 A CA 1.548 53.628 52.037 0.071 0.000 0.653 218 A CB -0.382 18.642 19.000 0.040 0.000 0.801 218 A HN 0.254 nan 8.150 nan 0.000 0.455 219 E N 0.979 121.218 120.200 0.064 0.000 2.160 219 E HA -0.133 4.198 4.350 -0.031 0.000 0.195 219 E C 1.362 177.954 176.600 -0.014 0.000 0.991 219 E CA 1.156 57.574 56.400 0.029 0.000 0.810 219 E CB -0.247 29.455 29.700 0.003 0.000 0.742 219 E HN 0.599 nan 8.360 nan 0.000 0.466 220 N N -0.514 118.150 118.700 -0.060 0.000 2.571 220 N HA -0.031 4.690 4.740 -0.031 0.000 0.189 220 N C -0.447 174.733 175.510 -0.550 0.000 1.154 220 N CA 0.481 53.354 53.050 -0.295 0.000 0.907 220 N CB 0.158 38.396 38.487 -0.415 0.000 0.977 220 N HN 0.086 nan 8.380 nan 0.000 0.449 221 F N -0.224 119.661 119.950 -0.109 0.000 2.712 221 F HA 0.716 5.223 4.527 -0.032 0.000 0.367 221 F C -0.048 175.719 175.800 -0.056 0.000 1.132 221 F CA -1.027 56.906 58.000 -0.112 0.000 1.066 221 F CB 1.460 40.443 39.000 -0.028 0.000 1.416 221 F HN -0.232 nan 8.300 nan 0.000 0.515 222 A N 0.489 123.425 122.820 0.194 0.000 2.583 222 A HA 0.599 4.901 4.320 -0.031 0.000 0.298 222 A C -2.253 175.393 177.584 0.104 0.000 1.055 222 A CA -0.676 51.405 52.037 0.073 0.000 0.714 222 A CB 0.505 19.471 19.000 -0.058 0.000 1.277 222 A HN 0.904 nan 8.150 nan 0.000 0.406 223 Y N -0.324 119.951 120.300 -0.043 0.000 2.609 223 Y HA 0.915 5.445 4.550 -0.034 0.000 0.342 223 Y C -0.416 175.441 175.900 -0.071 0.000 1.058 223 Y CA -1.201 56.869 58.100 -0.050 0.000 1.055 223 Y CB 1.627 40.078 38.460 -0.014 0.000 1.292 223 Y HN 0.805 nan 8.280 nan 0.000 0.476 224 R N 3.167 123.730 120.500 0.104 0.000 2.695 224 R HA 0.460 4.781 4.340 -0.031 0.000 0.288 224 R C -2.067 174.302 176.300 0.116 0.000 1.344 224 R CA -0.435 55.654 56.100 -0.018 0.000 1.005 224 R CB 0.837 31.092 30.300 -0.075 0.000 1.233 224 R HN 0.929 nan 8.270 nan 0.000 0.442 225 L N 2.221 123.573 121.223 0.215 0.000 2.418 225 L HA 0.556 4.877 4.340 -0.031 0.000 0.265 225 L C 0.123 177.009 176.870 0.028 0.000 1.143 225 L CA -0.308 54.615 54.840 0.139 0.000 0.809 225 L CB 1.074 43.257 42.059 0.207 0.000 1.124 225 L HN 0.615 nan 8.230 nan 0.000 0.456 226 E N 2.255 122.407 120.200 -0.080 0.000 2.381 226 E HA 0.472 4.803 4.350 -0.031 0.000 0.286 226 E C -1.985 174.457 176.600 -0.264 0.000 0.960 226 E CA -0.571 55.740 56.400 -0.149 0.000 0.793 226 E CB 2.035 31.680 29.700 -0.091 0.000 1.225 226 E HN 0.452 nan 8.360 nan 0.000 0.420 227 L N 2.855 123.822 121.223 -0.427 0.000 2.370 227 L HA 0.652 4.973 4.340 -0.031 0.000 0.266 227 L C -0.440 176.174 176.870 -0.426 0.000 1.002 227 L CA -1.087 53.358 54.840 -0.659 0.000 0.818 227 L CB 1.897 43.078 42.059 -1.464 0.000 1.325 227 L HN 0.472 nan 8.230 nan 0.000 0.418 228 N N 0.880 119.542 118.700 -0.062 0.000 2.260 228 N HA 0.690 5.411 4.740 -0.031 0.000 0.293 228 N C -0.556 175.215 175.510 0.434 0.000 1.058 228 N CA -0.321 52.864 53.050 0.225 0.000 0.824 228 N CB 3.314 41.847 38.487 0.078 0.000 1.551 228 N HN 0.859 nan 8.380 nan 0.000 0.475 229 G N -0.591 108.402 108.800 0.321 0.000 3.086 229 G HA2 0.149 4.090 3.960 -0.031 0.000 0.282 229 G HA3 0.149 4.090 3.960 -0.031 0.000 0.282 229 G C -1.273 173.659 174.900 0.054 0.000 1.343 229 G CA -0.376 44.755 45.100 0.052 0.000 0.895 229 G HN 0.583 nan 8.290 nan 0.000 0.557 230 H N 0.803 119.821 119.070 -0.087 0.000 3.160 230 H HA 0.298 4.835 4.556 -0.031 0.000 0.257 230 H C 0.759 176.056 175.328 -0.051 0.000 1.140 230 H CA -0.053 55.962 56.048 -0.054 0.000 1.492 230 H CB -0.589 29.140 29.762 -0.054 0.000 1.529 230 H HN 0.498 nan 8.280 nan 0.000 0.490 231 R N 3.325 123.710 120.500 -0.192 0.000 3.059 231 R HA -0.222 4.099 4.340 -0.031 0.000 0.251 231 R C -0.712 175.498 176.300 -0.151 0.000 0.886 231 R CA 0.682 56.652 56.100 -0.217 0.000 0.634 231 R CB -1.311 28.766 30.300 -0.373 0.000 1.282 231 R HN 0.733 nan 8.270 nan 0.000 0.487 232 R N 0.123 120.594 120.500 -0.048 0.000 2.764 232 R HA 0.353 4.674 4.340 -0.031 0.000 0.250 232 R C -1.212 175.194 176.300 0.176 0.000 1.122 232 R CA -0.922 55.181 56.100 0.006 0.000 1.022 232 R CB 1.922 32.131 30.300 -0.151 0.000 1.266 232 R HN 0.413 nan 8.270 nan 0.000 0.454 233 R N 2.877 123.493 120.500 0.193 0.000 2.668 233 R HA 0.560 4.881 4.340 -0.031 0.000 0.272 233 R C -1.931 174.433 176.300 0.106 0.000 1.019 233 R CA -0.818 55.397 56.100 0.191 0.000 0.894 233 R CB 1.664 31.998 30.300 0.057 0.000 1.228 233 R HN 0.426 nan 8.270 nan 0.000 0.460 234 L N 2.800 123.968 121.223 -0.091 0.000 2.372 234 L HA 0.521 4.843 4.340 -0.031 0.000 0.273 234 L C -1.501 175.279 176.870 -0.151 0.000 0.989 234 L CA 0.135 54.907 54.840 -0.115 0.000 0.841 234 L CB 2.213 44.137 42.059 -0.224 0.000 1.225 234 L HN 0.709 nan 8.230 nan 0.000 0.414 235 T N 4.375 118.906 114.554 -0.037 0.000 2.823 235 T HA 0.415 4.746 4.350 -0.031 0.000 0.279 235 T C -1.481 173.278 174.700 0.098 0.000 0.998 235 T CA -0.281 61.812 62.100 -0.012 0.000 0.994 235 T CB 1.334 70.180 68.868 -0.036 0.000 0.960 235 T HN 0.615 nan 8.240 nan 0.000 0.448 236 W N 4.476 125.717 121.300 -0.098 0.000 2.647 236 W HA 0.413 5.060 4.660 -0.021 0.000 0.328 236 W C -1.117 175.312 176.519 -0.149 0.000 1.018 236 W CA -0.732 56.557 57.345 -0.093 0.000 1.245 236 W CB 1.160 30.590 29.460 -0.049 0.000 1.356 236 W HN 0.785 nan 8.180 nan 0.000 0.443 237 E N 4.114 123.784 120.200 -0.883 0.000 2.281 237 E HA 0.888 5.219 4.350 -0.031 0.000 0.262 237 E C -0.874 174.931 176.600 -1.326 0.000 0.933 237 E CA -1.046 54.782 56.400 -0.952 0.000 0.809 237 E CB 2.421 31.798 29.700 -0.537 0.000 1.242 237 E HN 0.489 nan 8.360 nan 0.000 0.418 238 A N 0.680 122.872 122.820 -1.048 0.000 2.555 238 A HA 0.322 4.623 4.320 -0.031 0.000 0.299 238 A C -0.655 176.640 177.584 -0.482 0.000 0.962 238 A CA -0.960 50.617 52.037 -0.767 0.000 0.646 238 A CB 0.223 18.782 19.000 -0.735 0.000 1.327 238 A HN 0.570 nan 8.150 nan 0.000 0.428 239 T N 1.710 116.186 114.554 -0.130 0.000 2.926 239 T HA 0.553 4.885 4.350 -0.031 0.000 0.307 239 T C -2.299 172.620 174.700 0.366 0.000 1.059 239 T CA -0.661 61.498 62.100 0.097 0.000 1.122 239 T CB 0.312 69.224 68.868 0.073 0.000 0.972 239 T HN 0.568 nan 8.240 nan 0.000 0.545 240 P HA 0.312 nan 4.420 nan 0.000 0.288 240 P C -0.283 177.164 177.300 0.244 0.000 1.267 240 P CA -0.871 62.494 63.100 0.441 0.000 0.815 240 P CB 0.778 32.687 31.700 0.350 0.000 0.989 241 R N 0.948 121.565 120.500 0.195 0.000 2.679 241 R HA 0.155 4.476 4.340 -0.031 0.000 0.268 241 R C 0.664 177.021 176.300 0.094 0.000 1.044 241 R CA 0.053 56.237 56.100 0.139 0.000 1.105 241 R CB -0.390 29.988 30.300 0.131 0.000 0.989 241 R HN 0.443 nan 8.270 nan 0.000 0.447 242 S N 2.163 117.919 115.700 0.094 0.000 2.489 242 S HA 0.114 4.565 4.470 -0.031 0.000 0.277 242 S C 2.024 176.710 174.600 0.142 0.000 1.230 242 S CA -0.748 57.511 58.200 0.097 0.000 1.053 242 S CB 0.198 63.472 63.200 0.124 0.000 0.955 242 S HN 0.526 nan 8.310 nan 0.000 0.488 243 I N 2.611 123.249 120.570 0.113 0.000 2.229 243 I HA -0.248 3.903 4.170 -0.031 0.000 0.250 243 I C 2.266 178.549 176.117 0.276 0.000 1.096 243 I CA 1.756 63.142 61.300 0.143 0.000 1.358 243 I CB -0.783 37.256 38.000 0.064 0.000 1.047 243 I HN 0.724 nan 8.210 nan 0.000 0.422 244 H N 1.506 120.754 119.070 0.295 0.000 2.265 244 H HA -0.271 4.266 4.556 -0.033 0.000 0.293 244 H C 2.157 177.517 175.328 0.054 0.000 1.089 244 H CA 2.553 58.715 56.048 0.190 0.000 1.244 244 H CB -0.335 29.508 29.762 0.134 0.000 1.355 244 H HN 0.621 nan 8.280 nan 0.000 0.485 245 E N 0.487 120.814 120.200 0.211 0.000 2.265 245 E HA -0.019 4.313 4.350 -0.031 0.000 0.196 245 E C 0.746 177.411 176.600 0.109 0.000 0.996 245 E CA 0.691 57.150 56.400 0.098 0.000 0.832 245 E CB -0.171 29.569 29.700 0.066 0.000 0.756 245 E HN 0.666 nan 8.360 nan 0.000 0.491 246 G N 0.119 108.999 108.800 0.133 0.000 2.888 246 G HA2 -0.248 3.694 3.960 -0.031 0.000 0.441 246 G HA3 -0.248 3.694 3.960 -0.031 0.000 0.441 246 G C 0.322 175.277 174.900 0.092 0.000 1.461 246 G CA 0.008 45.173 45.100 0.108 0.000 0.897 246 G HN 0.581 nan 8.290 nan 0.000 0.547 247 I N -4.101 116.518 120.570 0.081 0.000 4.655 247 I HA 0.652 4.804 4.170 -0.031 0.000 0.333 247 I C 2.268 178.424 176.117 0.065 0.000 1.312 247 I CA 1.336 62.685 61.300 0.082 0.000 1.270 247 I CB -0.115 37.939 38.000 0.090 0.000 1.318 247 I HN 1.311 nan 8.210 nan 0.000 0.456 248 A N 1.429 124.276 122.820 0.046 0.000 1.927 248 A HA -0.267 4.035 4.320 -0.031 0.000 0.220 248 A C 2.444 180.036 177.584 0.014 0.000 1.185 248 A CA 3.072 55.118 52.037 0.015 0.000 0.639 248 A CB -1.508 17.497 19.000 0.008 0.000 0.820 248 A HN 0.610 nan 8.150 nan 0.000 0.451 249 T N -0.770 113.804 114.554 0.032 0.000 2.652 249 T HA -0.078 4.253 4.350 -0.031 0.000 0.267 249 T C 1.990 176.721 174.700 0.052 0.000 1.039 249 T CA 2.540 64.662 62.100 0.036 0.000 1.153 249 T CB -0.624 68.268 68.868 0.041 0.000 0.863 249 T HN 0.727 nan 8.240 nan 0.000 0.428 250 A N 1.721 124.584 122.820 0.072 0.000 1.917 250 A HA -0.012 4.290 4.320 -0.031 0.000 0.219 250 A C 2.446 180.092 177.584 0.104 0.000 1.182 250 A CA 1.728 53.822 52.037 0.096 0.000 0.633 250 A CB -0.878 18.195 19.000 0.121 0.000 0.819 250 A HN 0.593 nan 8.150 nan 0.000 0.448 251 I N -0.692 119.938 120.570 0.101 0.000 2.454 251 I HA -0.236 3.915 4.170 -0.031 0.000 0.254 251 I C 2.463 178.655 176.117 0.126 0.000 1.156 251 I CA 1.594 62.982 61.300 0.147 0.000 1.433 251 I CB -0.855 37.155 38.000 0.016 0.000 1.082 251 I HN 0.522 nan 8.210 nan 0.000 0.432 252 M N 0.912 120.541 119.600 0.049 0.000 2.081 252 M HA -0.185 4.277 4.480 -0.031 0.000 0.261 252 M C 1.685 178.028 176.300 0.071 0.000 1.075 252 M CA 1.720 57.035 55.300 0.025 0.000 1.133 252 M CB -0.345 32.256 32.600 0.002 0.000 1.330 252 M HN 0.262 nan 8.290 nan 0.000 0.414 253 N N 0.303 119.046 118.700 0.071 0.000 2.588 253 N HA -0.128 4.593 4.740 -0.031 0.000 0.190 253 N C 0.433 175.986 175.510 0.071 0.000 1.094 253 N CA 0.815 53.909 53.050 0.073 0.000 0.921 253 N CB -0.213 38.315 38.487 0.069 0.000 0.959 253 N HN 0.417 nan 8.380 nan 0.000 0.448 254 S N 1.009 116.767 115.700 0.097 0.000 3.706 254 S HA -0.192 4.260 4.470 -0.031 0.000 0.363 254 S C -0.502 174.038 174.600 -0.101 0.000 0.999 254 S CA 0.406 58.627 58.200 0.035 0.000 1.143 254 S CB -1.427 61.772 63.200 -0.001 0.000 0.902 254 S HN 0.566 nan 8.310 nan 0.000 0.476 255 D N 1.598 121.979 120.400 -0.032 0.000 2.557 255 D HA 0.549 5.170 4.640 -0.031 0.000 0.236 255 D C 0.033 176.308 176.300 -0.043 0.000 1.154 255 D CA 0.536 54.535 54.000 -0.002 0.000 0.985 255 D CB -0.407 40.475 40.800 0.138 0.000 1.010 255 D HN 0.877 nan 8.370 nan 0.000 0.516 256 C N 0.847 119.780 119.300 -0.612 0.000 2.624 256 C HA 0.276 4.717 4.460 -0.031 0.000 0.303 256 C C -0.871 173.469 174.990 -1.085 0.000 1.192 256 C CA -1.706 56.897 59.018 -0.692 0.000 1.139 256 C CB -0.686 26.991 27.740 -0.105 0.000 1.270 256 C HN 0.447 nan 8.230 nan 0.000 0.511 257 L N 1.983 122.656 121.223 -0.918 0.000 2.455 257 L HA 0.678 4.999 4.340 -0.031 0.000 0.272 257 L C -0.153 176.474 176.870 -0.405 0.000 1.174 257 L CA 0.697 55.173 54.840 -0.606 0.000 0.869 257 L CB 0.541 42.535 42.059 -0.108 0.000 1.130 257 L HN 0.777 nan 8.230 nan 0.000 0.474 258 V N 6.155 125.847 119.914 -0.369 0.000 2.841 258 V HA 0.660 4.761 4.120 -0.031 0.000 0.310 258 V C -0.790 175.205 176.094 -0.165 0.000 1.090 258 V CA -0.432 61.543 62.300 -0.542 0.000 0.930 258 V CB 1.742 33.094 31.823 -0.785 0.000 1.014 258 V HN 0.718 nan 8.190 nan 0.000 0.425 259 F N 0.124 119.989 119.950 -0.142 0.000 2.665 259 F HA 0.592 5.105 4.527 -0.023 0.000 0.308 259 F C -0.685 175.190 175.800 0.125 0.000 1.112 259 F CA -1.219 56.792 58.000 0.019 0.000 0.972 259 F CB 0.940 39.980 39.000 0.068 0.000 1.295 259 F HN 0.371 nan 8.300 nan 0.000 0.440 260 D N 2.261 122.811 120.400 0.250 0.000 2.458 260 D HA 0.070 4.691 4.640 -0.031 0.000 0.243 260 D C 1.382 177.855 176.300 0.288 0.000 1.146 260 D CA 0.951 55.068 54.000 0.194 0.000 0.877 260 D CB 1.610 42.540 40.800 0.216 0.000 1.176 260 D HN 0.869 nan 8.370 nan 0.000 0.461 261 T N 0.603 115.201 114.554 0.074 0.000 2.777 261 T HA -0.311 4.020 4.350 -0.031 0.000 0.259 261 T C 1.860 176.697 174.700 0.228 0.000 1.034 261 T CA 1.983 64.159 62.100 0.125 0.000 1.161 261 T CB -0.430 68.376 68.868 -0.103 0.000 0.843 261 T HN 0.323 nan 8.240 nan 0.000 0.477 262 S N 1.701 117.482 115.700 0.136 0.000 2.382 262 S HA 0.025 4.476 4.470 -0.031 0.000 0.228 262 S C 2.070 176.756 174.600 0.144 0.000 1.027 262 S CA 1.471 59.738 58.200 0.113 0.000 0.991 262 S CB -0.542 62.702 63.200 0.072 0.000 0.823 262 S HN 0.653 nan 8.310 nan 0.000 0.469 263 I N 1.606 122.314 120.570 0.229 0.000 2.439 263 I HA -0.070 4.082 4.170 -0.031 0.000 0.251 263 I C 2.706 178.950 176.117 0.210 0.000 1.139 263 I CA 0.824 62.244 61.300 0.200 0.000 1.438 263 I CB -0.848 37.358 38.000 0.343 0.000 1.085 263 I HN 0.216 nan 8.210 nan 0.000 0.427 264 A N 1.065 124.106 122.820 0.368 0.000 1.892 264 A HA -0.291 4.010 4.320 -0.031 0.000 0.218 264 A C 2.275 179.952 177.584 0.155 0.000 1.188 264 A CA 1.901 54.123 52.037 0.308 0.000 0.631 264 A CB -0.703 18.579 19.000 0.471 0.000 0.822 264 A HN 0.343 nan 8.150 nan 0.000 0.447 265 Q N -0.501 119.376 119.800 0.129 0.000 2.173 265 Q HA -0.155 4.166 4.340 -0.031 0.000 0.208 265 Q C 1.929 177.905 176.000 -0.040 0.000 0.989 265 Q CA 1.246 57.081 55.803 0.053 0.000 0.872 265 Q CB -0.428 28.340 28.738 0.050 0.000 0.909 265 Q HN 0.577 nan 8.270 nan 0.000 0.420 266 L N -1.251 119.882 121.223 -0.150 0.000 2.131 266 L HA -0.120 4.201 4.340 -0.031 0.000 0.210 266 L C 1.770 178.361 176.870 -0.465 0.000 1.092 266 L CA 1.685 56.300 54.840 -0.376 0.000 0.759 266 L CB -0.937 40.758 42.059 -0.608 0.000 0.903 266 L HN 0.265 nan 8.230 nan 0.000 0.435 267 F N 0.031 119.934 119.950 -0.079 0.000 2.298 267 F HA 0.264 4.771 4.527 -0.032 0.000 0.282 267 F C 1.762 177.509 175.800 -0.088 0.000 1.045 267 F CA -0.006 57.927 58.000 -0.112 0.000 1.280 267 F CB -0.882 37.987 39.000 -0.219 0.000 1.114 267 F HN -0.140 nan 8.300 nan 0.000 0.546 268 A N 1.421 124.300 122.820 0.099 0.000 2.615 268 A HA -0.074 4.227 4.320 -0.031 0.000 0.240 268 A C 0.193 177.799 177.584 0.037 0.000 1.003 268 A CA 0.459 52.520 52.037 0.039 0.000 0.778 268 A CB -0.322 18.705 19.000 0.044 0.000 0.907 268 A HN 0.287 nan 8.150 nan 0.000 0.507 269 E N 2.278 122.498 120.200 0.033 0.000 2.165 269 E HA 0.207 4.538 4.350 -0.031 0.000 0.266 269 E C -0.421 176.201 176.600 0.037 0.000 0.889 269 E CA -0.487 55.931 56.400 0.030 0.000 0.756 269 E CB 0.538 30.253 29.700 0.025 0.000 1.131 269 E HN 0.785 nan 8.360 nan 0.000 0.411 270 N N 2.751 121.473 118.700 0.036 0.000 2.614 270 N HA -0.260 4.461 4.740 -0.031 0.000 0.276 270 N C 0.603 176.150 175.510 0.061 0.000 1.119 270 N CA 0.466 53.542 53.050 0.043 0.000 0.742 270 N CB -0.538 37.972 38.487 0.037 0.000 0.900 270 N HN 0.886 nan 8.380 nan 0.000 0.549 271 G N 0.218 109.061 108.800 0.072 0.000 2.280 271 G HA2 -0.341 3.600 3.960 -0.031 0.000 0.282 271 G HA3 -0.341 3.600 3.960 -0.031 0.000 0.282 271 G C -0.134 174.837 174.900 0.118 0.000 1.000 271 G CA 0.805 45.966 45.100 0.102 0.000 0.751 271 G HN 0.658 nan 8.290 nan 0.000 0.515 272 N N -0.857 117.895 118.700 0.087 0.000 2.295 272 N HA 0.575 5.296 4.740 -0.031 0.000 0.293 272 N C -0.965 174.560 175.510 0.026 0.000 1.040 272 N CA -0.549 52.551 53.050 0.082 0.000 0.840 272 N CB 2.062 40.600 38.487 0.085 0.000 1.468 272 N HN 0.211 nan 8.380 nan 0.000 0.478 273 L N 1.014 122.220 121.223 -0.028 0.000 2.313 273 L HA 0.678 4.999 4.340 -0.031 0.000 0.283 273 L C 0.326 177.141 176.870 -0.092 0.000 1.013 273 L CA -0.516 54.257 54.840 -0.112 0.000 0.816 273 L CB 1.150 43.044 42.059 -0.275 0.000 1.236 273 L HN 0.580 nan 8.230 nan 0.000 0.419 274 G N 6.583 115.338 108.800 -0.076 0.000 2.329 274 G HA2 0.525 4.466 3.960 -0.031 0.000 0.309 274 G HA3 0.525 4.466 3.960 -0.031 0.000 0.309 274 G C -0.618 174.204 174.900 -0.131 0.000 1.110 274 G CA -0.442 44.627 45.100 -0.052 0.000 0.923 274 G HN 0.546 nan 8.290 nan 0.000 0.430 275 I N 2.453 122.945 120.570 -0.130 0.000 2.378 275 I HA 0.197 4.348 4.170 -0.031 0.000 0.291 275 I C -0.282 175.795 176.117 -0.066 0.000 0.992 275 I CA -0.778 60.407 61.300 -0.191 0.000 1.154 275 I CB 1.697 39.487 38.000 -0.350 0.000 1.315 275 I HN 0.379 nan 8.210 nan 0.000 0.448 276 N N 6.167 124.826 118.700 -0.068 0.000 2.420 276 N HA 0.267 4.989 4.740 -0.031 0.000 0.249 276 N C -0.924 174.587 175.510 0.002 0.000 1.033 276 N CA -0.234 52.804 53.050 -0.018 0.000 0.944 276 N CB 2.145 40.615 38.487 -0.029 0.000 1.113 276 N HN 0.235 nan 8.380 nan 0.000 0.502 277 V N 2.679 122.616 119.914 0.038 0.000 2.334 277 V HA 0.263 4.364 4.120 -0.031 0.000 0.281 277 V C 0.222 176.344 176.094 0.046 0.000 1.016 277 V CA -0.457 61.880 62.300 0.061 0.000 0.832 277 V CB 1.399 33.279 31.823 0.095 0.000 0.999 277 V HN 0.521 nan 8.190 nan 0.000 0.439 278 T N 6.635 121.216 114.554 0.045 0.000 2.779 278 T HA 0.678 5.010 4.350 -0.031 0.000 0.280 278 T C -0.250 174.479 174.700 0.049 0.000 0.987 278 T CA -0.132 61.989 62.100 0.034 0.000 0.966 278 T CB 1.193 70.073 68.868 0.020 0.000 0.933 278 T HN 0.354 nan 8.240 nan 0.000 0.442 279 I N 2.985 123.579 120.570 0.040 0.000 2.525 279 I HA 0.609 4.760 4.170 -0.031 0.000 0.301 279 I C 0.253 176.506 176.117 0.228 0.000 0.992 279 I CA -0.272 61.058 61.300 0.049 0.000 1.162 279 I CB 1.775 39.664 38.000 -0.184 0.000 1.332 279 I HN 0.746 nan 8.210 nan 0.000 0.458 280 S N 5.124 120.934 115.700 0.183 0.000 2.570 280 S HA 0.627 5.078 4.470 -0.031 0.000 0.270 280 S C -0.849 173.673 174.600 -0.131 0.000 1.149 280 S CA -1.063 57.248 58.200 0.185 0.000 0.837 280 S CB 1.498 64.765 63.200 0.110 0.000 1.124 280 S HN 0.476 nan 8.310 nan 0.000 0.465 281 M N 1.674 121.110 119.600 -0.274 0.000 2.235 281 M HA 0.544 5.005 4.480 -0.031 0.000 0.351 281 M C -0.280 175.820 176.300 -0.334 0.000 1.178 281 M CA -0.114 54.841 55.300 -0.575 0.000 1.143 281 M CB 0.429 32.789 32.600 -0.401 0.000 1.530 281 M HN 1.022 nan 8.290 nan 0.000 0.461 282 C N 0.000 119.060 119.300 -0.400 0.000 2.653 282 C HA 0.000 4.441 4.460 -0.031 0.000 0.325 282 C CA 0.000 58.874 59.018 -0.241 0.000 1.963 282 C CB 0.000 27.633 27.740 -0.179 0.000 2.134 282 C HN 0.000 nan 8.230 nan 0.000 0.568