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 3nke_1_C DATA FIRST_RESID 92 DATA SEQUENCE GGARSDKLLY QAKLALDEDL RLKVVRKXFE LRFGEPAPAR RSVEQLRGIE DATA SEQUENCE GSRVRATYAL LAKQYGVTWN GRRYXXXXXX XXDTINQCIS AATSCLYGVT DATA SEQUENCE EAAILAAGYA PAIGFVHTGK PLSFVYDIAD IIKFDTVVPK AFEIARRNPG DATA SEQUENCE EPDREVRLAC RDIFRSSKTL AKLIPLIEDV LAAGEIQPPA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 92 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 92 G C 0.000 174.895 174.900 -0.009 0.000 0.946 92 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 93 G N 1.443 110.238 108.800 -0.008 0.000 2.404 93 G HA2 0.203 4.163 3.960 -0.000 0.000 0.215 93 G HA3 0.203 4.163 3.960 -0.000 0.000 0.215 93 G C 2.053 176.947 174.900 -0.010 0.000 1.174 93 G CA 2.297 47.393 45.100 -0.006 0.000 0.780 93 G HN 1.197 nan 8.290 nan 0.000 0.537 94 A N 0.805 123.615 122.820 -0.017 0.000 1.883 94 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 94 A C 2.326 179.891 177.584 -0.031 0.000 1.186 94 A CA 2.035 54.056 52.037 -0.027 0.000 0.624 94 A CB -0.532 18.448 19.000 -0.033 0.000 0.822 94 A HN 0.383 nan 8.150 nan 0.000 0.444 95 R N 0.285 120.768 120.500 -0.029 0.000 2.083 95 R HA -0.161 4.179 4.340 -0.000 0.000 0.237 95 R C 2.455 178.744 176.300 -0.018 0.000 1.137 95 R CA 2.309 58.389 56.100 -0.034 0.000 0.951 95 R CB -0.389 29.895 30.300 -0.027 0.000 0.851 95 R HN 0.645 nan 8.270 nan 0.000 0.434 96 S N 0.283 115.981 115.700 -0.004 0.000 2.402 96 S HA -0.110 4.360 4.470 -0.000 0.000 0.229 96 S C 1.401 176.020 174.600 0.031 0.000 1.021 96 S CA 1.257 59.464 58.200 0.013 0.000 0.974 96 S CB -0.207 63.000 63.200 0.012 0.000 0.800 96 S HN 0.333 nan 8.310 nan 0.000 0.484 97 D N 1.800 122.214 120.400 0.022 0.000 2.178 97 D HA -0.033 4.607 4.640 -0.000 0.000 0.201 97 D C 2.001 178.355 176.300 0.091 0.000 0.980 97 D CA 0.922 54.947 54.000 0.042 0.000 0.842 97 D CB -0.145 40.661 40.800 0.010 0.000 0.948 97 D HN 0.386 nan 8.370 nan 0.000 0.472 98 K N 0.354 120.792 120.400 0.063 0.000 2.026 98 K HA -0.063 4.257 4.320 -0.000 0.000 0.208 98 K C 2.389 179.175 176.600 0.310 0.000 1.048 98 K CA 0.452 56.822 56.287 0.138 0.000 0.929 98 K CB -0.447 31.972 32.500 -0.135 0.000 0.713 98 K HN 0.221 nan 8.250 nan 0.000 0.439 99 L N 0.837 122.163 121.223 0.173 0.000 2.093 99 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 99 L C 2.430 179.383 176.870 0.139 0.000 1.085 99 L CA 0.923 55.864 54.840 0.168 0.000 0.755 99 L CB -0.476 41.636 42.059 0.088 0.000 0.904 99 L HN 0.055 nan 8.230 nan 0.000 0.435 100 L N -1.775 119.523 121.223 0.125 0.000 2.083 100 L HA -0.248 4.092 4.340 -0.000 0.000 0.209 100 L C 2.591 179.552 176.870 0.152 0.000 1.083 100 L CA 1.186 56.088 54.840 0.104 0.000 0.752 100 L CB -0.643 41.467 42.059 0.084 0.000 0.899 100 L HN 0.233 nan 8.230 nan 0.000 0.433 101 Y N 0.706 121.052 120.300 0.076 0.000 2.114 101 Y HA -0.321 4.229 4.550 -0.000 0.000 0.284 101 Y C 2.792 178.731 175.900 0.064 0.000 1.143 101 Y CA 1.974 60.123 58.100 0.081 0.000 1.135 101 Y CB -0.387 38.148 38.460 0.125 0.000 0.980 101 Y HN 0.161 nan 8.280 nan 0.000 0.499 102 Q N 0.106 119.926 119.800 0.034 0.000 2.096 102 Q HA -0.219 4.120 4.340 -0.000 0.000 0.204 102 Q C 2.297 178.201 176.000 -0.158 0.000 0.982 102 Q CA 1.858 57.555 55.803 -0.177 0.000 0.850 102 Q CB -0.410 28.263 28.738 -0.109 0.000 0.901 102 Q HN 0.609 nan 8.270 nan 0.000 0.422 103 A N 1.063 123.831 122.820 -0.087 0.000 1.930 103 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 103 A C 2.011 179.535 177.584 -0.099 0.000 1.175 103 A CA 1.537 53.506 52.037 -0.113 0.000 0.627 103 A CB -0.521 18.441 19.000 -0.063 0.000 0.815 103 A HN 0.428 nan 8.150 nan 0.000 0.443 104 K N -0.080 120.285 120.400 -0.057 0.000 2.032 104 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 104 K C 1.825 178.389 176.600 -0.060 0.000 1.048 104 K CA 1.673 57.935 56.287 -0.042 0.000 0.927 104 K CB -0.374 32.127 32.500 0.002 0.000 0.712 104 K HN 0.462 nan 8.250 nan 0.000 0.441 105 L N 0.308 121.475 121.223 -0.094 0.000 2.046 105 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 105 L C 2.612 179.521 176.870 0.065 0.000 1.077 105 L CA 1.371 56.205 54.840 -0.010 0.000 0.747 105 L CB -0.485 41.547 42.059 -0.046 0.000 0.896 105 L HN 0.306 nan 8.230 nan 0.000 0.432 106 A N -0.630 122.100 122.820 -0.151 0.000 2.067 106 A HA 0.030 4.350 4.320 -0.000 0.000 0.217 106 A C 2.078 179.503 177.584 -0.265 0.000 1.156 106 A CA 0.907 52.645 52.037 -0.499 0.000 0.683 106 A CB -0.309 18.187 19.000 -0.839 0.000 0.808 106 A HN 0.400 nan 8.150 nan 0.000 0.455 107 L N -0.655 120.476 121.223 -0.154 0.000 2.616 107 L HA 0.150 4.490 4.340 -0.000 0.000 0.229 107 L C 0.253 177.087 176.870 -0.060 0.000 1.110 107 L CA -0.055 54.722 54.840 -0.105 0.000 0.884 107 L CB 0.253 42.261 42.059 -0.085 0.000 1.115 107 L HN 0.256 nan 8.230 nan 0.000 0.481 108 D N 0.467 120.843 120.400 -0.041 0.000 2.280 108 D HA 0.038 4.678 4.640 -0.000 0.000 0.236 108 D C 0.682 176.980 176.300 -0.005 0.000 1.082 108 D CA -0.108 53.882 54.000 -0.017 0.000 0.834 108 D CB 1.675 42.470 40.800 -0.008 0.000 1.100 108 D HN -0.026 nan 8.370 nan 0.000 0.486 109 E N 2.785 122.982 120.200 -0.004 0.000 2.153 109 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 109 E C 1.024 177.633 176.600 0.015 0.000 0.988 109 E CA 0.877 57.280 56.400 0.004 0.000 0.811 109 E CB 0.164 29.864 29.700 -0.001 0.000 0.746 109 E HN 0.642 nan 8.360 nan 0.000 0.466 110 D N 0.474 120.881 120.400 0.011 0.000 2.103 110 D HA -0.078 4.562 4.640 -0.000 0.000 0.199 110 D C 2.125 178.437 176.300 0.021 0.000 0.978 110 D CA 0.751 54.759 54.000 0.013 0.000 0.829 110 D CB -0.009 40.796 40.800 0.008 0.000 0.981 110 D HN 0.053 nan 8.370 nan 0.000 0.464 111 L N -0.036 121.201 121.223 0.023 0.000 2.046 111 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 111 L C 2.772 179.683 176.870 0.068 0.000 1.077 111 L CA 0.972 55.829 54.840 0.029 0.000 0.747 111 L CB -0.570 41.499 42.059 0.018 0.000 0.896 111 L HN 0.072 nan 8.230 nan 0.000 0.432 112 R N 0.451 121.016 120.500 0.109 0.000 2.091 112 R HA -0.216 4.124 4.340 -0.000 0.000 0.238 112 R C 2.331 178.727 176.300 0.160 0.000 1.136 112 R CA 1.531 57.766 56.100 0.225 0.000 0.959 112 R CB -0.242 30.140 30.300 0.137 0.000 0.856 112 R HN 0.196 nan 8.270 nan 0.000 0.437 113 L N 1.472 122.744 121.223 0.082 0.000 2.093 113 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 113 L C 1.755 178.643 176.870 0.030 0.000 1.085 113 L CA 1.796 56.667 54.840 0.052 0.000 0.755 113 L CB -0.266 41.808 42.059 0.025 0.000 0.904 113 L HN 0.076 nan 8.230 nan 0.000 0.435 114 K N -1.326 119.084 120.400 0.017 0.000 2.057 114 K HA -0.126 4.193 4.320 -0.000 0.000 0.207 114 K C 1.941 178.526 176.600 -0.026 0.000 1.049 114 K CA 1.576 57.861 56.287 -0.004 0.000 0.931 114 K CB -0.354 32.142 32.500 -0.008 0.000 0.714 114 K HN 0.227 nan 8.250 nan 0.000 0.440 115 V N 1.011 120.887 119.914 -0.064 0.000 2.307 115 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 115 V C 2.260 178.299 176.094 -0.092 0.000 1.045 115 V CA 1.451 63.637 62.300 -0.190 0.000 1.024 115 V CB -0.289 31.214 31.823 -0.533 0.000 0.651 115 V HN 0.088 nan 8.190 nan 0.000 0.449 116 V N -0.112 119.812 119.914 0.018 0.000 2.407 116 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 116 V C 2.569 178.733 176.094 0.116 0.000 1.055 116 V CA 2.067 64.428 62.300 0.103 0.000 1.049 116 V CB -0.787 31.121 31.823 0.141 0.000 0.662 116 V HN 0.475 nan 8.190 nan 0.000 0.455 117 R N -0.043 120.495 120.500 0.063 0.000 2.115 117 R HA -0.077 4.263 4.340 -0.000 0.000 0.230 117 R C 1.454 177.821 176.300 0.112 0.000 1.111 117 R CA 0.640 56.777 56.100 0.061 0.000 0.976 117 R CB -0.147 30.152 30.300 -0.002 0.000 0.870 117 R HN 0.322 nan 8.270 nan 0.000 0.445 121 E N 1.345 121.780 120.200 0.393 0.000 2.077 121 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 121 E C 1.898 178.553 176.600 0.092 0.000 0.989 121 E CA 1.842 58.400 56.400 0.263 0.000 0.800 121 E CB -0.128 29.686 29.700 0.191 0.000 0.746 121 E HN 0.577 nan 8.360 nan 0.000 0.452 122 L N 0.308 121.551 121.223 0.032 0.000 2.083 122 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 122 L C 2.888 179.687 176.870 -0.117 0.000 1.083 122 L CA 1.263 56.086 54.840 -0.029 0.000 0.752 122 L CB -0.363 41.677 42.059 -0.031 0.000 0.899 122 L HN 0.136 nan 8.230 nan 0.000 0.433 123 R N -0.232 120.122 120.500 -0.244 0.000 2.066 123 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 123 R C 1.934 177.876 176.300 -0.598 0.000 1.131 123 R CA 1.708 57.498 56.100 -0.517 0.000 0.955 123 R CB -0.055 29.723 30.300 -0.869 0.000 0.851 123 R HN 0.184 nan 8.270 nan 0.000 0.432 124 F N -0.952 118.872 119.950 -0.209 0.000 2.731 124 F HA 0.369 4.896 4.527 -0.000 0.000 0.298 124 F C 1.475 177.219 175.800 -0.092 0.000 1.106 124 F CA 0.513 58.380 58.000 -0.223 0.000 1.329 124 F CB 0.660 39.389 39.000 -0.453 0.000 1.100 124 F HN 0.315 nan 8.300 nan 0.000 0.592 125 G N 1.132 109.980 108.800 0.080 0.000 2.153 125 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.252 125 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.252 125 G C 0.018 174.985 174.900 0.111 0.000 0.994 125 G CA 0.532 45.677 45.100 0.076 0.000 0.698 125 G HN 0.501 nan 8.290 nan 0.000 0.521 126 E N -1.383 118.926 120.200 0.181 0.000 2.430 126 E HA 0.658 5.008 4.350 -0.000 0.000 0.279 126 E C -3.341 173.430 176.600 0.286 0.000 1.003 126 E CA -2.506 54.006 56.400 0.186 0.000 0.801 126 E CB 1.586 31.379 29.700 0.156 0.000 1.313 126 E HN 0.069 nan 8.360 nan 0.000 0.459 127 P HA 0.191 nan 4.420 nan 0.000 0.274 127 P C -0.729 176.611 177.300 0.067 0.000 1.231 127 P CA -0.264 62.925 63.100 0.148 0.000 0.790 127 P CB 0.734 32.464 31.700 0.051 0.000 0.951 128 A N 3.619 126.326 122.820 -0.188 0.000 2.498 128 A HA 0.343 4.663 4.320 -0.000 0.000 0.239 128 A C -1.942 175.408 177.584 -0.390 0.000 1.068 128 A CA -0.805 50.765 52.037 -0.778 0.000 0.766 128 A CB -1.521 17.047 19.000 -0.720 0.000 1.003 128 A HN 0.426 nan 8.150 nan 0.000 0.497 129 P HA 0.282 nan 4.420 nan 0.000 0.266 129 P C 0.005 177.209 177.300 -0.160 0.000 1.195 129 P CA 0.348 63.331 63.100 -0.195 0.000 0.768 129 P CB 0.591 32.192 31.700 -0.165 0.000 0.838 130 A N 3.531 126.291 122.820 -0.099 0.000 2.366 130 A HA 0.237 4.557 4.320 -0.000 0.000 0.249 130 A C 0.566 178.111 177.584 -0.065 0.000 1.084 130 A CA -0.293 51.699 52.037 -0.074 0.000 0.794 130 A CB -0.360 18.610 19.000 -0.049 0.000 1.034 130 A HN 0.690 nan 8.150 nan 0.000 0.491 131 R N -1.046 119.423 120.500 -0.052 0.000 3.651 131 R HA -0.128 4.212 4.340 -0.000 0.000 0.292 131 R C -0.690 175.584 176.300 -0.043 0.000 1.161 131 R CA 0.784 56.860 56.100 -0.040 0.000 0.787 131 R CB -1.449 28.832 30.300 -0.031 0.000 1.249 131 R HN 0.600 nan 8.270 nan 0.000 0.476 132 R N 0.714 121.179 120.500 -0.057 0.000 2.494 132 R HA 0.315 4.655 4.340 -0.000 0.000 0.305 132 R C 0.558 176.833 176.300 -0.041 0.000 0.959 132 R CA -0.456 55.611 56.100 -0.055 0.000 0.864 132 R CB 1.761 32.010 30.300 -0.085 0.000 1.159 132 R HN 0.256 nan 8.270 nan 0.000 0.446 133 S N 0.151 115.837 115.700 -0.023 0.000 2.617 133 S HA 0.094 4.564 4.470 -0.000 0.000 0.259 133 S C 1.484 176.084 174.600 -0.000 0.000 1.301 133 S CA -0.756 57.439 58.200 -0.009 0.000 0.984 133 S CB 0.675 63.873 63.200 -0.003 0.000 0.954 133 S HN 0.253 nan 8.310 nan 0.000 0.572 134 V N 1.197 121.121 119.914 0.017 0.000 2.332 134 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 134 V C 2.803 178.917 176.094 0.034 0.000 1.055 134 V CA 2.367 64.690 62.300 0.038 0.000 1.038 134 V CB -1.321 30.534 31.823 0.054 0.000 0.651 134 V HN 1.049 nan 8.190 nan 0.000 0.450 135 E N -0.067 120.146 120.200 0.022 0.000 2.097 135 E HA -0.317 4.033 4.350 -0.000 0.000 0.196 135 E C 2.242 178.854 176.600 0.019 0.000 1.000 135 E CA 1.899 58.310 56.400 0.018 0.000 0.804 135 E CB -0.110 29.597 29.700 0.012 0.000 0.740 135 E HN 0.713 nan 8.360 nan 0.000 0.454 136 Q N 0.136 119.943 119.800 0.011 0.000 2.079 136 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 136 Q C 2.505 178.516 176.000 0.018 0.000 0.974 136 Q CA 1.331 57.138 55.803 0.006 0.000 0.840 136 Q CB -0.062 28.670 28.738 -0.010 0.000 0.898 136 Q HN 0.369 nan 8.270 nan 0.000 0.430 137 L N 0.267 121.502 121.223 0.020 0.000 2.079 137 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 137 L C 2.645 179.600 176.870 0.142 0.000 1.081 137 L CA 1.254 56.131 54.840 0.062 0.000 0.752 137 L CB -0.398 41.685 42.059 0.041 0.000 0.896 137 L HN 0.201 nan 8.230 nan 0.000 0.433 138 R N 0.243 120.800 120.500 0.096 0.000 2.096 138 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 138 R C 2.243 178.588 176.300 0.075 0.000 1.127 138 R CA 1.467 57.614 56.100 0.079 0.000 0.968 138 R CB -0.415 29.898 30.300 0.022 0.000 0.861 138 R HN 0.370 nan 8.270 nan 0.000 0.440 139 G N 0.713 109.547 108.800 0.058 0.000 2.408 139 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 139 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 139 G C 1.436 176.368 174.900 0.054 0.000 1.150 139 G CA 0.741 45.870 45.100 0.048 0.000 0.776 139 G HN 0.268 nan 8.290 nan 0.000 0.542 140 I N 0.518 121.129 120.570 0.067 0.000 2.179 140 I HA -0.147 4.023 4.170 -0.000 0.000 0.242 140 I C 2.757 178.907 176.117 0.056 0.000 1.088 140 I CA 1.228 62.566 61.300 0.063 0.000 1.357 140 I CB -0.251 37.806 38.000 0.094 0.000 1.051 140 I HN 0.232 nan 8.210 nan 0.000 0.409 141 E N 0.750 121.040 120.200 0.150 0.000 2.085 141 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 141 E C 2.306 178.970 176.600 0.106 0.000 0.994 141 E CA 1.320 57.818 56.400 0.163 0.000 0.801 141 E CB -0.395 29.476 29.700 0.285 0.000 0.743 141 E HN 0.617 nan 8.360 nan 0.000 0.453 142 G N 0.534 109.392 108.800 0.097 0.000 2.422 142 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.218 142 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.218 142 G C 1.621 176.562 174.900 0.069 0.000 1.146 142 G CA 0.972 46.130 45.100 0.096 0.000 0.769 142 G HN 0.280 nan 8.290 nan 0.000 0.547 143 S N 0.164 115.884 115.700 0.034 0.000 2.368 143 S HA -0.089 4.381 4.470 -0.000 0.000 0.225 143 S C 2.489 177.072 174.600 -0.029 0.000 1.030 143 S CA 1.368 59.575 58.200 0.012 0.000 0.999 143 S CB -0.219 62.977 63.200 -0.006 0.000 0.844 143 S HN 0.446 nan 8.310 nan 0.000 0.459 144 R N 0.047 120.490 120.500 -0.094 0.000 2.092 144 R HA -0.003 4.337 4.340 -0.000 0.000 0.231 144 R C 2.265 178.469 176.300 -0.160 0.000 1.119 144 R CA 1.420 57.416 56.100 -0.175 0.000 0.970 144 R CB -0.518 29.543 30.300 -0.399 0.000 0.864 144 R HN 0.321 nan 8.270 nan 0.000 0.440 145 V N 0.990 120.831 119.914 -0.121 0.000 2.307 145 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 145 V C 2.286 178.348 176.094 -0.053 0.000 1.045 145 V CA 1.700 63.851 62.300 -0.249 0.000 1.024 145 V CB -0.454 31.334 31.823 -0.058 0.000 0.651 145 V HN 0.300 nan 8.190 nan 0.000 0.449 146 R N 0.200 120.778 120.500 0.130 0.000 2.091 146 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 146 R C 2.412 178.818 176.300 0.176 0.000 1.136 146 R CA 1.570 57.825 56.100 0.259 0.000 0.959 146 R CB -0.647 29.773 30.300 0.201 0.000 0.856 146 R HN 0.542 nan 8.270 nan 0.000 0.437 147 A N 0.310 123.156 122.820 0.044 0.000 1.933 147 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 147 A C 2.145 179.692 177.584 -0.061 0.000 1.175 147 A CA 1.802 53.838 52.037 -0.002 0.000 0.628 147 A CB -0.589 18.385 19.000 -0.043 0.000 0.814 147 A HN 0.266 nan 8.150 nan 0.000 0.444 148 T N -1.391 113.063 114.554 -0.167 0.000 2.812 148 T HA -0.088 4.262 4.350 -0.000 0.000 0.264 148 T C 1.731 176.298 174.700 -0.222 0.000 1.042 148 T CA 1.510 63.448 62.100 -0.271 0.000 1.140 148 T CB -0.413 68.120 68.868 -0.557 0.000 0.870 148 T HN 0.498 nan 8.240 nan 0.000 0.445 149 Y N 1.742 121.963 120.300 -0.132 0.000 2.165 149 Y HA -0.040 4.510 4.550 -0.000 0.000 0.286 149 Y C 2.709 178.347 175.900 -0.437 0.000 1.155 149 Y CA 0.450 58.408 58.100 -0.237 0.000 1.164 149 Y CB -1.033 37.459 38.460 0.055 0.000 0.978 149 Y HN 0.200 nan 8.280 nan 0.000 0.513 150 A N -0.367 122.465 122.820 0.021 0.000 1.902 150 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 150 A C 2.243 179.782 177.584 -0.074 0.000 1.181 150 A CA 1.787 53.844 52.037 0.033 0.000 0.623 150 A CB -1.111 17.969 19.000 0.133 0.000 0.818 150 A HN 0.422 nan 8.150 nan 0.000 0.443 151 L N -0.340 120.819 121.223 -0.106 0.000 2.056 151 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 151 L C 2.270 179.029 176.870 -0.186 0.000 1.078 151 L CA 1.591 56.361 54.840 -0.116 0.000 0.749 151 L CB -0.468 41.528 42.059 -0.104 0.000 0.901 151 L HN 0.391 nan 8.230 nan 0.000 0.433 152 L N -0.526 120.492 121.223 -0.342 0.000 2.046 152 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 152 L C 2.689 179.271 176.870 -0.479 0.000 1.077 152 L CA 1.235 55.763 54.840 -0.520 0.000 0.747 152 L CB -0.946 40.438 42.059 -1.124 0.000 0.896 152 L HN 0.389 nan 8.230 nan 0.000 0.432 153 A N -0.101 122.426 122.820 -0.487 0.000 1.902 153 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 153 A C 2.393 180.016 177.584 0.064 0.000 1.181 153 A CA 1.982 54.000 52.037 -0.032 0.000 0.623 153 A CB -0.400 18.604 19.000 0.006 0.000 0.818 153 A HN 0.326 nan 8.150 nan 0.000 0.443 154 K N -0.594 119.806 120.400 -0.000 0.000 2.031 154 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 154 K C 2.279 178.880 176.600 0.001 0.000 1.049 154 K CA 1.488 57.790 56.287 0.024 0.000 0.939 154 K CB -0.193 32.311 32.500 0.006 0.000 0.717 154 K HN 0.618 nan 8.250 nan 0.000 0.438 155 Q N -0.913 118.857 119.800 -0.049 0.000 2.084 155 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 155 Q C 1.633 177.539 176.000 -0.156 0.000 0.978 155 Q CA 1.680 57.406 55.803 -0.128 0.000 0.844 155 Q CB -0.042 28.571 28.738 -0.208 0.000 0.898 155 Q HN 0.401 nan 8.270 nan 0.000 0.426 156 Y N -0.666 119.619 120.300 -0.026 0.000 2.544 156 Y HA 0.125 4.675 4.550 0.000 0.000 0.286 156 Y C 1.338 177.276 175.900 0.063 0.000 1.141 156 Y CA 0.672 58.794 58.100 0.037 0.000 1.299 156 Y CB 0.587 39.112 38.460 0.109 0.000 1.030 156 Y HN 0.221 nan 8.280 nan 0.000 0.543 157 G N 0.773 109.679 108.800 0.175 0.000 2.256 157 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.272 157 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.272 157 G C -0.569 174.434 174.900 0.170 0.000 1.076 157 G CA 0.168 45.351 45.100 0.138 0.000 0.882 157 G HN 0.117 nan 8.290 nan 0.000 0.497 158 V N 0.595 120.646 119.914 0.229 0.000 2.435 158 V HA 0.542 4.662 4.120 -0.000 0.000 0.290 158 V C 1.102 177.348 176.094 0.253 0.000 1.030 158 V CA -0.268 62.171 62.300 0.233 0.000 0.881 158 V CB 1.764 33.766 31.823 0.298 0.000 0.983 158 V HN 0.383 nan 8.190 nan 0.000 0.445 159 T N 5.605 120.280 114.554 0.201 0.000 2.902 159 T HA 0.082 4.432 4.350 -0.000 0.000 0.301 159 T C -0.551 174.347 174.700 0.329 0.000 1.012 159 T CA 0.547 62.770 62.100 0.206 0.000 1.151 159 T CB 0.036 68.975 68.868 0.119 0.000 0.946 159 T HN 0.696 nan 8.240 nan 0.000 0.542 160 W N 3.788 125.130 121.300 0.068 0.000 3.405 160 W HA 0.288 4.947 4.660 -0.000 0.000 0.329 160 W C -0.992 175.554 176.519 0.046 0.000 1.142 160 W CA -0.686 56.701 57.345 0.070 0.000 1.235 160 W CB 1.317 30.868 29.460 0.151 0.000 1.341 160 W HN 0.572 nan 8.180 nan 0.000 0.481 161 N N 3.758 122.112 118.700 -0.577 0.000 2.365 161 N HA 0.296 5.036 4.740 -0.000 0.000 0.257 161 N C 0.169 175.229 175.510 -0.750 0.000 1.287 161 N CA 0.476 53.226 53.050 -0.500 0.000 0.882 161 N CB 1.542 39.867 38.487 -0.270 0.000 1.250 161 N HN 0.715 nan 8.380 nan 0.000 0.507 162 G N 1.395 109.268 108.800 -1.546 0.000 2.619 162 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.686 162 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.686 162 G C -0.806 173.373 174.900 -1.203 0.000 1.256 162 G CA -1.037 43.433 45.100 -1.050 0.000 0.826 162 G HN 0.309 nan 8.290 nan 0.000 0.619 163 R N 0.416 120.607 120.500 -0.515 0.000 2.442 163 R HA 0.656 4.996 4.340 -0.000 0.000 0.291 163 R C 0.298 176.466 176.300 -0.220 0.000 1.069 163 R CA 0.286 56.207 56.100 -0.297 0.000 1.022 163 R CB 0.248 30.509 30.300 -0.065 0.000 0.976 163 R HN 0.585 nan 8.270 nan 0.000 0.443 164 R N 2.847 123.233 120.500 -0.191 0.000 2.510 164 R HA 0.322 4.662 4.340 -0.000 0.000 0.294 164 R C -0.773 175.484 176.300 -0.072 0.000 1.056 164 R CA -0.341 55.681 56.100 -0.131 0.000 0.918 164 R CB 1.344 31.541 30.300 -0.172 0.000 1.187 164 R HN 0.623 nan 8.270 nan 0.000 0.437 175 T N 1.143 115.681 114.554 -0.027 0.000 2.788 175 T HA -0.023 4.327 4.350 -0.000 0.000 0.268 175 T C 1.944 176.603 174.700 -0.068 0.000 1.044 175 T CA 1.685 63.760 62.100 -0.041 0.000 1.139 175 T CB -0.251 68.596 68.868 -0.035 0.000 0.867 175 T HN 0.220 nan 8.240 nan 0.000 0.454 176 I N 2.186 122.716 120.570 -0.067 0.000 2.179 176 I HA -0.128 4.042 4.170 -0.000 0.000 0.242 176 I C 1.944 177.994 176.117 -0.112 0.000 1.088 176 I CA 1.377 62.587 61.300 -0.150 0.000 1.357 176 I CB -0.499 37.414 38.000 -0.144 0.000 1.051 176 I HN 0.112 nan 8.210 nan 0.000 0.409 177 N N 0.202 118.889 118.700 -0.021 0.000 2.244 177 N HA -0.230 4.510 4.740 -0.000 0.000 0.183 177 N C 1.837 177.321 175.510 -0.043 0.000 1.016 177 N CA 1.232 54.273 53.050 -0.016 0.000 0.866 177 N CB -0.246 38.216 38.487 -0.042 0.000 0.980 177 N HN 0.602 nan 8.380 nan 0.000 0.430 178 Q N 0.428 120.197 119.800 -0.051 0.000 2.084 178 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 178 Q C 2.069 178.031 176.000 -0.063 0.000 0.978 178 Q CA 1.367 57.141 55.803 -0.048 0.000 0.844 178 Q CB 0.013 28.725 28.738 -0.043 0.000 0.898 178 Q HN 0.364 nan 8.270 nan 0.000 0.426 179 C N 0.007 119.250 119.300 -0.094 0.000 2.446 179 C HA -0.080 4.380 4.460 -0.000 0.000 0.277 179 C C 2.525 177.443 174.990 -0.121 0.000 1.275 179 C CA 0.360 59.309 59.018 -0.116 0.000 1.727 179 C CB -0.903 26.741 27.740 -0.160 0.000 2.010 179 C HN 0.559 nan 8.230 nan 0.000 0.486 180 I N 0.946 121.439 120.570 -0.128 0.000 2.163 180 I HA -0.213 3.957 4.170 -0.000 0.000 0.243 180 I C 2.550 178.630 176.117 -0.061 0.000 1.085 180 I CA 1.567 62.816 61.300 -0.084 0.000 1.347 180 I CB -0.511 37.477 38.000 -0.019 0.000 1.044 180 I HN 0.253 nan 8.210 nan 0.000 0.408 181 S N 0.603 116.279 115.700 -0.041 0.000 2.368 181 S HA -0.160 4.310 4.470 -0.000 0.000 0.225 181 S C 2.250 176.825 174.600 -0.041 0.000 1.030 181 S CA 1.324 59.510 58.200 -0.024 0.000 0.999 181 S CB -0.356 62.842 63.200 -0.004 0.000 0.844 181 S HN 0.549 nan 8.310 nan 0.000 0.459 182 A N 1.491 124.282 122.820 -0.049 0.000 1.902 182 A HA 0.115 4.435 4.320 -0.000 0.000 0.217 182 A C 2.339 179.883 177.584 -0.066 0.000 1.181 182 A CA 1.705 53.714 52.037 -0.047 0.000 0.623 182 A CB -1.034 17.936 19.000 -0.050 0.000 0.818 182 A HN 0.512 nan 8.150 nan 0.000 0.443 183 A N -0.292 122.472 122.820 -0.095 0.000 1.873 183 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 183 A C 2.461 179.957 177.584 -0.147 0.000 1.186 183 A CA 2.500 54.468 52.037 -0.115 0.000 0.616 183 A CB -1.366 17.555 19.000 -0.131 0.000 0.823 183 A HN 0.763 nan 8.150 nan 0.000 0.442 184 T N -3.155 111.265 114.554 -0.223 0.000 2.904 184 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 184 T C 1.989 176.345 174.700 -0.572 0.000 1.059 184 T CA 1.675 63.481 62.100 -0.490 0.000 1.137 184 T CB -0.503 68.036 68.868 -0.549 0.000 0.879 184 T HN 0.235 nan 8.240 nan 0.000 0.467 185 S N 0.735 116.309 115.700 -0.210 0.000 2.370 185 S HA -0.116 4.354 4.470 -0.000 0.000 0.226 185 S C 2.410 177.022 174.600 0.020 0.000 1.033 185 S CA 1.218 59.412 58.200 -0.010 0.000 1.011 185 S CB -0.898 62.329 63.200 0.044 0.000 0.852 185 S HN 0.705 nan 8.310 nan 0.000 0.457 186 C N 0.929 120.241 119.300 0.019 0.000 2.413 186 C HA -0.044 4.416 4.460 -0.000 0.000 0.276 186 C C 2.533 177.626 174.990 0.172 0.000 1.236 186 C CA 0.690 59.788 59.018 0.134 0.000 1.735 186 C CB -1.369 26.467 27.740 0.160 0.000 2.031 186 C HN 0.556 nan 8.230 nan 0.000 0.474 187 L N -0.060 121.230 121.223 0.111 0.000 2.046 187 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 187 L C 2.282 179.135 176.870 -0.029 0.000 1.077 187 L CA 2.041 56.872 54.840 -0.015 0.000 0.747 187 L CB -1.072 40.957 42.059 -0.050 0.000 0.896 187 L HN 0.343 nan 8.230 nan 0.000 0.432 188 Y N 0.042 120.349 120.300 0.012 0.000 2.224 188 Y HA -0.020 4.530 4.550 0.000 0.000 0.289 188 Y C 2.559 178.436 175.900 -0.039 0.000 1.146 188 Y CA 0.720 58.820 58.100 -0.000 0.000 1.182 188 Y CB -1.555 36.952 38.460 0.078 0.000 0.983 188 Y HN 0.244 nan 8.280 nan 0.000 0.524 189 G N -0.561 108.311 108.800 0.120 0.000 2.404 189 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.215 189 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.215 189 G C 1.885 176.775 174.900 -0.018 0.000 1.174 189 G CA 1.257 46.388 45.100 0.051 0.000 0.780 189 G HN 0.288 nan 8.290 nan 0.000 0.537 190 V N 1.053 120.911 119.914 -0.093 0.000 2.343 190 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 190 V C 3.171 179.175 176.094 -0.149 0.000 1.051 190 V CA 2.330 64.520 62.300 -0.183 0.000 1.036 190 V CB -0.825 30.727 31.823 -0.452 0.000 0.654 190 V HN 0.391 nan 8.190 nan 0.000 0.451 191 T N -0.620 113.858 114.554 -0.127 0.000 2.746 191 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 191 T C 1.869 176.521 174.700 -0.081 0.000 1.039 191 T CA 1.749 63.786 62.100 -0.104 0.000 1.142 191 T CB -0.198 68.632 68.868 -0.064 0.000 0.866 191 T HN 0.627 nan 8.240 nan 0.000 0.444 192 E N 0.956 121.125 120.200 -0.052 0.000 2.077 192 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 192 E C 2.423 179.011 176.600 -0.021 0.000 0.989 192 E CA 0.998 57.372 56.400 -0.044 0.000 0.800 192 E CB -0.206 29.471 29.700 -0.038 0.000 0.746 192 E HN 0.465 nan 8.360 nan 0.000 0.452 193 A N 1.334 124.139 122.820 -0.025 0.000 1.877 193 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 193 A C 2.417 179.992 177.584 -0.015 0.000 1.186 193 A CA 1.970 53.996 52.037 -0.018 0.000 0.620 193 A CB -0.849 18.136 19.000 -0.025 0.000 0.822 193 A HN 0.425 nan 8.150 nan 0.000 0.443 194 A N -0.103 122.698 122.820 -0.031 0.000 1.877 194 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 194 A C 2.141 179.741 177.584 0.027 0.000 1.186 194 A CA 1.572 53.598 52.037 -0.018 0.000 0.620 194 A CB -0.653 18.319 19.000 -0.047 0.000 0.822 194 A HN 0.497 nan 8.150 nan 0.000 0.443 195 I N -0.401 120.189 120.570 0.033 0.000 2.127 195 I HA -0.300 3.870 4.170 -0.000 0.000 0.241 195 I C 2.457 178.664 176.117 0.151 0.000 1.075 195 I CA 1.378 62.764 61.300 0.143 0.000 1.334 195 I CB -0.367 37.706 38.000 0.123 0.000 1.040 195 I HN 0.306 nan 8.210 nan 0.000 0.405 196 L N 0.344 121.614 121.223 0.078 0.000 2.012 196 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 196 L C 2.798 179.676 176.870 0.014 0.000 1.073 196 L CA 1.523 56.392 54.840 0.048 0.000 0.748 196 L CB -0.735 41.340 42.059 0.025 0.000 0.891 196 L HN 0.259 nan 8.230 nan 0.000 0.431 197 A N -0.179 122.645 122.820 0.006 0.000 1.972 197 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 197 A C 2.431 179.993 177.584 -0.037 0.000 1.169 197 A CA 1.499 53.527 52.037 -0.015 0.000 0.635 197 A CB -0.672 18.322 19.000 -0.010 0.000 0.810 197 A HN 0.402 nan 8.150 nan 0.000 0.446 198 A N -1.703 121.105 122.820 -0.021 0.000 2.172 198 A HA 0.339 4.659 4.320 -0.000 0.000 0.216 198 A C 1.873 179.255 177.584 -0.338 0.000 1.154 198 A CA 1.467 53.457 52.037 -0.078 0.000 0.701 198 A CB -0.967 18.106 19.000 0.121 0.000 0.789 198 A HN 1.942 nan 8.150 nan 0.000 0.465 199 G N -3.212 105.439 108.800 -0.248 0.000 2.131 199 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.223 199 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.223 199 G C -0.117 174.597 174.900 -0.310 0.000 0.990 199 G CA 0.311 45.234 45.100 -0.295 0.000 0.671 199 G HN 0.408 nan 8.290 nan 0.000 0.521 200 Y N -0.001 120.361 120.300 0.104 0.000 2.596 200 Y HA 0.756 5.306 4.550 -0.000 0.000 0.326 200 Y C 0.684 176.643 175.900 0.098 0.000 1.167 200 Y CA -0.857 57.316 58.100 0.122 0.000 1.246 200 Y CB 1.376 39.973 38.460 0.229 0.000 1.347 200 Y HN 0.475 nan 8.280 nan 0.000 0.515 201 A N 1.587 124.562 122.820 0.259 0.000 2.260 201 A HA 0.500 4.820 4.320 -0.000 0.000 0.314 201 A C -2.203 175.476 177.584 0.158 0.000 1.257 201 A CA -1.615 50.502 52.037 0.134 0.000 0.871 201 A CB 0.574 19.605 19.000 0.053 0.000 1.166 201 A HN 0.570 nan 8.150 nan 0.000 0.522 202 P HA -0.084 nan 4.420 nan 0.000 0.222 202 P C 1.276 178.604 177.300 0.046 0.000 1.147 202 P CA 1.697 64.862 63.100 0.108 0.000 0.790 202 P CB 0.369 32.073 31.700 0.006 0.000 0.780 203 A N -1.206 121.617 122.820 0.005 0.000 2.218 203 A HA 0.059 4.379 4.320 -0.000 0.000 0.209 203 A C 0.917 178.468 177.584 -0.056 0.000 1.168 203 A CA 0.474 52.493 52.037 -0.030 0.000 0.804 203 A CB -0.478 18.504 19.000 -0.030 0.000 0.834 203 A HN 0.016 nan 8.150 nan 0.000 0.482 204 I N 1.368 121.879 120.570 -0.097 0.000 2.310 204 I HA 0.336 4.506 4.170 -0.000 0.000 0.287 204 I C 0.765 176.660 176.117 -0.371 0.000 1.073 204 I CA 0.004 61.159 61.300 -0.243 0.000 1.216 204 I CB -0.030 37.805 38.000 -0.274 0.000 1.415 204 I HN 0.138 nan 8.210 nan 0.000 0.480 205 G N 3.649 112.291 108.800 -0.263 0.000 2.753 205 G HA2 0.634 4.594 3.960 -0.000 0.000 0.285 205 G HA3 0.634 4.594 3.960 -0.000 0.000 0.285 205 G C -0.237 174.394 174.900 -0.448 0.000 1.344 205 G CA -0.154 44.882 45.100 -0.107 0.000 1.050 205 G HN 0.334 nan 8.290 nan 0.000 0.532 206 F N -2.194 117.820 119.950 0.106 0.000 2.268 206 F HA 0.199 4.726 4.527 0.000 0.000 0.262 206 F C 2.354 178.209 175.800 0.092 0.000 0.910 206 F CA 0.140 58.181 58.000 0.069 0.000 1.142 206 F CB -0.071 38.974 39.000 0.075 0.000 1.229 206 F HN 0.210 nan 8.300 nan 0.000 0.781 207 V N -0.602 119.510 119.914 0.330 0.000 2.331 207 V HA -0.101 4.019 4.120 -0.000 0.000 0.242 207 V C -0.003 176.129 176.094 0.065 0.000 1.034 207 V CA 1.134 63.535 62.300 0.168 0.000 1.027 207 V CB -0.622 31.293 31.823 0.153 0.000 0.667 207 V HN 0.184 nan 8.190 nan 0.000 0.457 208 H N 0.804 119.984 119.070 0.184 0.000 2.580 208 H HA 0.512 5.068 4.556 -0.000 0.000 0.322 208 H C 0.306 175.699 175.328 0.108 0.000 1.082 208 H CA 0.410 56.557 56.048 0.166 0.000 1.383 208 H CB 0.783 30.694 29.762 0.248 0.000 1.450 208 H HN 0.456 nan 8.280 nan 0.000 0.505 209 T N -0.231 114.421 114.554 0.164 0.000 2.909 209 T HA 0.506 4.856 4.350 -0.000 0.000 0.299 209 T C 0.845 175.584 174.700 0.066 0.000 1.073 209 T CA -0.452 61.688 62.100 0.067 0.000 0.999 209 T CB 1.748 70.611 68.868 -0.007 0.000 1.098 209 T HN 0.838 nan 8.240 nan 0.000 0.477 210 G N 1.289 110.108 108.800 0.031 0.000 2.157 210 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.239 210 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.239 210 G C -0.110 174.818 174.900 0.047 0.000 0.982 210 G CA 0.232 45.350 45.100 0.029 0.000 0.650 210 G HN 0.885 nan 8.290 nan 0.000 0.527 211 K N -0.257 120.183 120.400 0.068 0.000 2.238 211 K HA 0.496 4.816 4.320 -0.000 0.000 0.239 211 K C -1.829 174.777 176.600 0.009 0.000 0.987 211 K CA -1.987 54.342 56.287 0.071 0.000 0.857 211 K CB 2.302 34.903 32.500 0.168 0.000 1.154 211 K HN -0.173 nan 8.250 nan 0.000 0.439 212 P HA -0.040 nan 4.420 nan 0.000 0.226 212 P C 0.284 177.515 177.300 -0.115 0.000 1.153 212 P CA 1.080 64.155 63.100 -0.042 0.000 0.777 212 P CB 0.277 31.963 31.700 -0.024 0.000 0.794 213 L N -1.889 119.188 121.223 -0.242 0.000 3.110 213 L HA 0.239 4.579 4.340 -0.000 0.000 0.266 213 L C 1.569 177.985 176.870 -0.757 0.000 1.257 213 L CA -0.017 54.505 54.840 -0.528 0.000 1.038 213 L CB -0.172 41.436 42.059 -0.752 0.000 1.395 213 L HN -0.162 nan 8.230 nan 0.000 0.566 214 S N 0.759 116.279 115.700 -0.300 0.000 2.372 214 S HA -0.224 4.245 4.470 -0.000 0.000 0.227 214 S C 1.698 176.296 174.600 -0.003 0.000 1.044 214 S CA 1.764 59.920 58.200 -0.073 0.000 1.050 214 S CB -0.237 63.017 63.200 0.089 0.000 0.901 214 S HN 0.500 nan 8.310 nan 0.000 0.447 215 F N 2.132 121.997 119.950 -0.142 0.000 2.325 215 F HA 0.004 4.531 4.527 0.000 0.000 0.299 215 F C 2.060 177.796 175.800 -0.107 0.000 1.090 215 F CA 0.165 58.144 58.000 -0.035 0.000 1.392 215 F CB -0.616 38.390 39.000 0.011 0.000 1.053 215 F HN -0.045 nan 8.300 nan 0.000 0.521 216 V N -0.348 119.408 119.914 -0.263 0.000 2.287 216 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 216 V C 2.256 178.158 176.094 -0.320 0.000 1.053 216 V CA 2.042 64.119 62.300 -0.373 0.000 1.027 216 V CB -1.142 30.396 31.823 -0.476 0.000 0.646 216 V HN 0.265 nan 8.190 nan 0.000 0.447 217 Y N 0.666 120.747 120.300 -0.365 0.000 2.181 217 Y HA -0.180 4.370 4.550 0.000 0.000 0.288 217 Y C 2.463 178.217 175.900 -0.244 0.000 1.146 217 Y CA 0.933 58.732 58.100 -0.501 0.000 1.164 217 Y CB -1.180 36.647 38.460 -1.055 0.000 0.982 217 Y HN 0.314 nan 8.280 nan 0.000 0.515 218 D N -0.141 120.296 120.400 0.063 0.000 2.092 218 D HA -0.159 4.481 4.640 -0.000 0.000 0.193 218 D C 2.239 178.571 176.300 0.054 0.000 0.994 218 D CA 1.280 55.419 54.000 0.232 0.000 0.828 218 D CB -0.226 40.786 40.800 0.355 0.000 0.963 218 D HN 0.151 nan 8.370 nan 0.000 0.450 219 I N 0.897 121.385 120.570 -0.137 0.000 2.233 219 I HA -0.105 4.065 4.170 -0.000 0.000 0.243 219 I C 2.441 178.514 176.117 -0.073 0.000 1.093 219 I CA 0.622 61.808 61.300 -0.190 0.000 1.380 219 I CB -1.340 36.419 38.000 -0.402 0.000 1.067 219 I HN -0.117 nan 8.210 nan 0.000 0.413 220 A N 0.672 123.487 122.820 -0.009 0.000 1.940 220 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 220 A C 1.909 179.545 177.584 0.087 0.000 1.176 220 A CA 1.993 54.077 52.037 0.079 0.000 0.631 220 A CB -0.667 18.516 19.000 0.305 0.000 0.814 220 A HN 0.351 nan 8.150 nan 0.000 0.446 221 D N -0.115 120.365 120.400 0.133 0.000 2.263 221 D HA -0.084 4.556 4.640 -0.000 0.000 0.208 221 D C 1.673 177.999 176.300 0.043 0.000 0.971 221 D CA 0.749 54.839 54.000 0.149 0.000 0.867 221 D CB -0.318 40.628 40.800 0.243 0.000 0.929 221 D HN 0.572 nan 8.370 nan 0.000 0.492 222 I N 0.647 121.207 120.570 -0.016 0.000 2.361 222 I HA -0.199 3.971 4.170 -0.000 0.000 0.251 222 I C 2.143 178.209 176.117 -0.085 0.000 1.133 222 I CA 0.991 62.234 61.300 -0.095 0.000 1.413 222 I CB -0.128 37.824 38.000 -0.081 0.000 1.073 222 I HN 0.086 nan 8.210 nan 0.000 0.424 223 I N -1.973 118.574 120.570 -0.039 0.000 4.288 223 I HA 0.074 4.244 4.170 -0.000 0.000 0.331 223 I C 2.153 178.260 176.117 -0.017 0.000 1.322 223 I CA -0.067 61.217 61.300 -0.027 0.000 1.149 223 I CB -0.193 37.793 38.000 -0.023 0.000 1.112 223 I HN 0.029 nan 8.210 nan 0.000 0.403 224 K N 1.691 122.070 120.400 -0.035 0.000 2.147 224 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 224 K C 1.208 177.648 176.600 -0.267 0.000 1.049 224 K CA 1.692 57.884 56.287 -0.158 0.000 0.936 224 K CB -0.570 31.778 32.500 -0.254 0.000 0.722 224 K HN 0.331 nan 8.250 nan 0.000 0.446 225 F N 2.013 121.915 119.950 -0.080 0.000 2.811 225 F HA 0.046 4.573 4.527 -0.000 0.000 0.301 225 F C 1.315 177.072 175.800 -0.072 0.000 1.151 225 F CA 0.262 58.203 58.000 -0.099 0.000 1.412 225 F CB 0.095 39.007 39.000 -0.147 0.000 1.113 225 F HN 0.040 nan 8.300 nan 0.000 0.579 226 D N -0.334 120.102 120.400 0.060 0.000 2.077 226 D HA -0.117 4.523 4.640 -0.000 0.000 0.196 226 D C 2.300 178.615 176.300 0.025 0.000 0.986 226 D CA 2.374 56.395 54.000 0.036 0.000 0.829 226 D CB -0.511 40.299 40.800 0.016 0.000 0.983 226 D HN 0.314 nan 8.370 nan 0.000 0.453 227 T N -2.981 111.576 114.554 0.006 0.000 3.048 227 T HA 0.142 4.492 4.350 -0.000 0.000 0.254 227 T C 1.984 176.661 174.700 -0.038 0.000 0.942 227 T CA -0.005 62.093 62.100 -0.005 0.000 0.931 227 T CB -0.287 68.578 68.868 -0.004 0.000 1.220 227 T HN -0.070 nan 8.240 nan 0.000 0.503 228 V N 2.092 121.971 119.914 -0.058 0.000 2.270 228 V HA -0.098 4.022 4.120 -0.000 0.000 0.245 228 V C 2.827 178.851 176.094 -0.117 0.000 1.043 228 V CA 1.753 63.995 62.300 -0.096 0.000 1.014 228 V CB -0.633 31.149 31.823 -0.068 0.000 0.645 228 V HN 0.374 nan 8.190 nan 0.000 0.447 229 V N 0.264 120.080 119.914 -0.163 0.000 2.358 229 V HA -0.123 3.997 4.120 -0.000 0.000 0.246 229 V C 0.027 176.159 176.094 0.062 0.000 1.047 229 V CA 2.279 64.513 62.300 -0.110 0.000 1.035 229 V CB -1.767 29.845 31.823 -0.352 0.000 0.658 229 V HN 0.499 nan 8.190 nan 0.000 0.452 230 P HA -0.177 nan 4.420 nan 0.000 0.216 230 P C 1.635 178.887 177.300 -0.080 0.000 1.150 230 P CA 1.343 64.452 63.100 0.014 0.000 0.837 230 P CB -0.001 31.742 31.700 0.071 0.000 0.786 231 K N 0.402 120.766 120.400 -0.059 0.000 2.057 231 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 231 K C 1.921 178.445 176.600 -0.127 0.000 1.049 231 K CA 1.735 57.969 56.287 -0.089 0.000 0.931 231 K CB -1.302 31.142 32.500 -0.093 0.000 0.714 231 K HN -0.056 nan 8.250 nan 0.000 0.440 232 A N -0.288 122.462 122.820 -0.117 0.000 1.908 232 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 232 A C 2.162 179.588 177.584 -0.262 0.000 1.181 232 A CA 1.626 53.561 52.037 -0.170 0.000 0.627 232 A CB -0.899 17.997 19.000 -0.173 0.000 0.818 232 A HN 0.363 nan 8.150 nan 0.000 0.445 233 F N -0.284 119.448 119.950 -0.363 0.000 2.146 233 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 233 F C 2.407 177.838 175.800 -0.615 0.000 1.096 233 F CA 1.739 59.422 58.000 -0.528 0.000 1.275 233 F CB -0.220 38.316 39.000 -0.775 0.000 1.008 233 F HN 0.383 nan 8.300 nan 0.000 0.480 234 E N 0.762 120.638 120.200 -0.541 0.000 2.085 234 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 234 E C 2.210 178.768 176.600 -0.069 0.000 0.994 234 E CA 1.623 57.900 56.400 -0.205 0.000 0.801 234 E CB -0.238 29.447 29.700 -0.025 0.000 0.743 234 E HN 0.436 nan 8.360 nan 0.000 0.453 235 I N 0.694 121.201 120.570 -0.105 0.000 2.286 235 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 235 I C 2.596 178.670 176.117 -0.072 0.000 1.104 235 I CA 0.814 62.070 61.300 -0.073 0.000 1.397 235 I CB -0.306 37.642 38.000 -0.086 0.000 1.072 235 I HN 0.165 nan 8.210 nan 0.000 0.417 236 A N 0.925 123.675 122.820 -0.116 0.000 1.940 236 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 236 A C 2.313 179.875 177.584 -0.036 0.000 1.176 236 A CA 1.989 53.965 52.037 -0.101 0.000 0.631 236 A CB -0.555 18.335 19.000 -0.184 0.000 0.814 236 A HN 0.307 nan 8.150 nan 0.000 0.446 237 R N 0.140 120.637 120.500 -0.004 0.000 2.148 237 R HA -0.007 4.333 4.340 -0.000 0.000 0.227 237 R C 1.961 178.292 176.300 0.051 0.000 1.103 237 R CA 1.468 57.608 56.100 0.066 0.000 0.983 237 R CB -0.489 29.906 30.300 0.158 0.000 0.874 237 R HN 0.558 nan 8.270 nan 0.000 0.451 238 R N 0.009 120.527 120.500 0.029 0.000 2.235 238 R HA 0.012 4.352 4.340 -0.000 0.000 0.213 238 R C 0.337 176.643 176.300 0.011 0.000 1.059 238 R CA 0.659 56.772 56.100 0.022 0.000 0.997 238 R CB -0.382 29.924 30.300 0.011 0.000 0.884 238 R HN 0.238 nan 8.270 nan 0.000 0.462 239 N N 0.538 119.239 118.700 0.002 0.000 2.705 239 N HA -0.098 4.642 4.740 -0.000 0.000 0.255 239 N C -2.519 172.987 175.510 -0.006 0.000 1.008 239 N CA 0.215 53.263 53.050 -0.003 0.000 0.742 239 N CB -0.287 38.204 38.487 0.006 0.000 0.906 239 N HN 0.188 nan 8.380 nan 0.000 0.541 240 P HA 0.255 nan 4.420 nan 0.000 0.274 240 P C 1.279 178.571 177.300 -0.014 0.000 1.246 240 P CA 0.189 63.281 63.100 -0.013 0.000 0.795 240 P CB 0.332 32.021 31.700 -0.018 0.000 1.006 241 G N 0.649 109.442 108.800 -0.011 0.000 2.408 241 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.217 241 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.217 241 G C 0.404 175.295 174.900 -0.014 0.000 1.150 241 G CA 0.403 45.497 45.100 -0.011 0.000 0.776 241 G HN 0.631 nan 8.290 nan 0.000 0.542 242 E N 0.513 120.703 120.200 -0.017 0.000 3.037 242 E HA 0.159 4.509 4.350 -0.000 0.000 0.220 242 E C -1.714 174.870 176.600 -0.026 0.000 1.142 242 E CA -1.703 54.685 56.400 -0.019 0.000 0.888 242 E CB 2.036 31.726 29.700 -0.017 0.000 1.329 242 E HN 0.184 nan 8.360 nan 0.000 0.409 243 P HA -0.162 nan 4.420 nan 0.000 0.216 243 P C 0.590 177.862 177.300 -0.046 0.000 1.153 243 P CA 1.051 64.127 63.100 -0.041 0.000 0.848 243 P CB 0.455 32.128 31.700 -0.044 0.000 0.787 244 D N -0.239 120.137 120.400 -0.039 0.000 2.116 244 D HA -0.180 4.460 4.640 -0.000 0.000 0.193 244 D C 2.194 178.471 176.300 -0.038 0.000 0.998 244 D CA 1.141 55.118 54.000 -0.038 0.000 0.836 244 D CB -0.687 40.097 40.800 -0.027 0.000 0.951 244 D HN 0.163 nan 8.370 nan 0.000 0.449 245 R N 0.593 121.074 120.500 -0.032 0.000 2.081 245 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 245 R C 1.864 178.139 176.300 -0.041 0.000 1.131 245 R CA 1.113 57.194 56.100 -0.031 0.000 0.960 245 R CB 0.140 30.425 30.300 -0.024 0.000 0.856 245 R HN 0.042 nan 8.270 nan 0.000 0.436 246 E N 0.090 120.264 120.200 -0.043 0.000 2.077 246 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 246 E C 2.063 178.623 176.600 -0.067 0.000 0.989 246 E CA 1.212 57.583 56.400 -0.049 0.000 0.800 246 E CB -0.186 29.488 29.700 -0.044 0.000 0.746 246 E HN 0.219 nan 8.360 nan 0.000 0.452 247 V N 1.461 121.331 119.914 -0.073 0.000 2.343 247 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 247 V C 2.445 178.476 176.094 -0.105 0.000 1.051 247 V CA 1.698 63.941 62.300 -0.094 0.000 1.036 247 V CB -0.439 31.329 31.823 -0.092 0.000 0.654 247 V HN 0.190 nan 8.190 nan 0.000 0.451 248 R N 0.018 120.470 120.500 -0.079 0.000 2.083 248 R HA -0.193 4.147 4.340 -0.000 0.000 0.237 248 R C 2.347 178.591 176.300 -0.093 0.000 1.137 248 R CA 1.991 58.046 56.100 -0.074 0.000 0.951 248 R CB -0.695 29.580 30.300 -0.041 0.000 0.851 248 R HN 0.590 nan 8.270 nan 0.000 0.434 249 L N -0.747 120.429 121.223 -0.078 0.000 2.093 249 L HA 0.062 4.402 4.340 -0.000 0.000 0.208 249 L C 2.271 179.075 176.870 -0.111 0.000 1.085 249 L CA 1.965 56.759 54.840 -0.077 0.000 0.755 249 L CB -0.797 41.230 42.059 -0.053 0.000 0.904 249 L HN -0.005 nan 8.230 nan 0.000 0.435 250 A N -0.623 122.122 122.820 -0.124 0.000 1.930 250 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 250 A C 2.329 179.763 177.584 -0.249 0.000 1.175 250 A CA 1.724 53.671 52.037 -0.149 0.000 0.627 250 A CB -1.434 17.491 19.000 -0.125 0.000 0.815 250 A HN 0.673 nan 8.150 nan 0.000 0.443 251 C N -1.062 118.043 119.300 -0.325 0.000 2.440 251 C HA -0.030 4.430 4.460 -0.000 0.000 0.278 251 C C 2.841 177.346 174.990 -0.808 0.000 1.295 251 C CA 0.864 59.491 59.018 -0.651 0.000 1.738 251 C CB -1.271 26.127 27.740 -0.570 0.000 1.987 251 C HN 0.594 nan 8.230 nan 0.000 0.492 252 R N 0.804 121.082 120.500 -0.370 0.000 2.083 252 R HA -0.186 4.154 4.340 -0.000 0.000 0.237 252 R C 1.837 178.046 176.300 -0.152 0.000 1.137 252 R CA 2.191 58.187 56.100 -0.174 0.000 0.951 252 R CB -0.570 29.695 30.300 -0.059 0.000 0.851 252 R HN 0.592 nan 8.270 nan 0.000 0.434 253 D N 0.484 120.789 120.400 -0.159 0.000 2.117 253 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 253 D C 1.813 178.046 176.300 -0.112 0.000 0.987 253 D CA 1.051 54.989 54.000 -0.103 0.000 0.829 253 D CB 0.017 40.764 40.800 -0.088 0.000 0.961 253 D HN 0.131 nan 8.370 nan 0.000 0.460 254 I N -0.270 120.173 120.570 -0.212 0.000 2.163 254 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 254 I C 1.786 177.891 176.117 -0.020 0.000 1.085 254 I CA 0.740 61.941 61.300 -0.165 0.000 1.347 254 I CB -0.298 37.539 38.000 -0.272 0.000 1.044 254 I HN 0.062 nan 8.210 nan 0.000 0.408 255 F N 0.590 120.525 119.950 -0.025 0.000 2.186 255 F HA -0.130 4.397 4.527 0.000 0.000 0.299 255 F C 2.645 178.436 175.800 -0.016 0.000 1.090 255 F CA 1.145 59.132 58.000 -0.023 0.000 1.307 255 F CB -1.135 37.850 39.000 -0.024 0.000 1.019 255 F HN -0.001 nan 8.300 nan 0.000 0.489 256 R N 0.647 121.233 120.500 0.143 0.000 2.062 256 R HA -0.136 4.204 4.340 -0.000 0.000 0.231 256 R C 2.489 178.821 176.300 0.053 0.000 1.136 256 R CA 1.813 57.961 56.100 0.080 0.000 0.948 256 R CB -0.350 29.976 30.300 0.043 0.000 0.845 256 R HN 0.341 nan 8.270 nan 0.000 0.430 257 S N -0.661 115.059 115.700 0.034 0.000 2.423 257 S HA -0.027 4.443 4.470 -0.000 0.000 0.231 257 S C 1.732 176.350 174.600 0.031 0.000 1.014 257 S CA 1.320 59.533 58.200 0.022 0.000 0.965 257 S CB 0.118 63.321 63.200 0.005 0.000 0.785 257 S HN 0.270 nan 8.310 nan 0.000 0.495 258 S N 1.324 117.055 115.700 0.052 0.000 2.548 258 S HA 0.271 4.741 4.470 -0.000 0.000 0.215 258 S C 0.156 174.786 174.600 0.050 0.000 0.976 258 S CA -0.235 57.997 58.200 0.053 0.000 0.908 258 S CB -0.255 62.991 63.200 0.077 0.000 0.781 258 S HN 0.613 nan 8.310 nan 0.000 0.519 259 K N 0.832 121.265 120.400 0.054 0.000 3.096 259 K HA -0.173 4.146 4.320 -0.000 0.000 0.266 259 K C 0.534 177.151 176.600 0.027 0.000 1.043 259 K CA 0.715 57.024 56.287 0.037 0.000 0.758 259 K CB -2.404 30.109 32.500 0.022 0.000 1.260 259 K HN 0.293 nan 8.250 nan 0.000 0.481 260 T N 0.676 115.258 114.554 0.046 0.000 2.684 260 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 260 T C 1.669 176.328 174.700 -0.069 0.000 1.036 260 T CA 1.478 63.574 62.100 -0.006 0.000 1.148 260 T CB -0.061 68.799 68.868 -0.012 0.000 0.863 260 T HN 0.341 nan 8.240 nan 0.000 0.436 261 L N 1.622 122.798 121.223 -0.078 0.000 2.017 261 L HA 0.110 4.450 4.340 -0.000 0.000 0.208 261 L C 2.615 179.459 176.870 -0.043 0.000 1.073 261 L CA 1.973 56.763 54.840 -0.082 0.000 0.745 261 L CB -1.292 40.725 42.059 -0.069 0.000 0.894 261 L HN 0.238 nan 8.230 nan 0.000 0.432 262 A N -0.942 121.865 122.820 -0.022 0.000 2.024 262 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 262 A C 2.295 179.873 177.584 -0.010 0.000 1.164 262 A CA 1.901 53.932 52.037 -0.010 0.000 0.643 262 A CB -0.481 18.518 19.000 -0.002 0.000 0.806 262 A HN 0.557 nan 8.150 nan 0.000 0.451 263 K N -0.712 119.679 120.400 -0.015 0.000 2.243 263 K HA 0.215 4.535 4.320 -0.000 0.000 0.201 263 K C 1.672 178.258 176.600 -0.022 0.000 1.051 263 K CA 0.482 56.761 56.287 -0.013 0.000 0.970 263 K CB -0.162 32.331 32.500 -0.011 0.000 0.755 263 K HN 0.419 nan 8.250 nan 0.000 0.465 264 L N 1.060 122.260 121.223 -0.039 0.000 2.093 264 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 264 L C 2.227 179.083 176.870 -0.022 0.000 1.085 264 L CA 0.853 55.663 54.840 -0.051 0.000 0.755 264 L CB -0.300 41.709 42.059 -0.084 0.000 0.904 264 L HN 0.185 nan 8.230 nan 0.000 0.435 265 I N 0.277 120.845 120.570 -0.004 0.000 2.179 265 I HA -0.161 4.009 4.170 -0.000 0.000 0.242 265 I C -0.143 176.005 176.117 0.051 0.000 1.088 265 I CA 1.597 62.916 61.300 0.032 0.000 1.357 265 I CB -2.232 35.783 38.000 0.026 0.000 1.051 265 I HN 0.218 nan 8.210 nan 0.000 0.409 266 P HA -0.139 nan 4.420 nan 0.000 0.218 266 P C 1.985 179.304 177.300 0.032 0.000 1.149 266 P CA 1.001 64.123 63.100 0.037 0.000 0.817 266 P CB -0.163 31.550 31.700 0.022 0.000 0.785 267 L N -0.283 120.947 121.223 0.011 0.000 2.012 267 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 267 L C 2.316 179.186 176.870 0.001 0.000 1.073 267 L CA 1.797 56.634 54.840 -0.005 0.000 0.748 267 L CB -1.358 40.683 42.059 -0.030 0.000 0.891 267 L HN -0.187 nan 8.230 nan 0.000 0.431 268 I N -0.240 120.337 120.570 0.012 0.000 2.163 268 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 268 I C 2.455 178.630 176.117 0.097 0.000 1.085 268 I CA 1.348 62.674 61.300 0.044 0.000 1.347 268 I CB -0.487 37.574 38.000 0.102 0.000 1.044 268 I HN 0.349 nan 8.210 nan 0.000 0.408 269 E N 0.255 120.534 120.200 0.132 0.000 2.106 269 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 269 E C 1.690 178.348 176.600 0.097 0.000 0.984 269 E CA 1.246 57.741 56.400 0.158 0.000 0.806 269 E CB -0.404 29.388 29.700 0.154 0.000 0.750 269 E HN 0.467 nan 8.360 nan 0.000 0.458 270 D N 0.583 121.016 120.400 0.056 0.000 2.117 270 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 270 D C 1.983 178.287 176.300 0.007 0.000 0.987 270 D CA 0.680 54.699 54.000 0.031 0.000 0.829 270 D CB 0.109 40.920 40.800 0.018 0.000 0.961 270 D HN -0.070 nan 8.370 nan 0.000 0.460 271 V N 0.416 120.321 119.914 -0.015 0.000 2.295 271 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 271 V C 2.643 178.659 176.094 -0.130 0.000 1.049 271 V CA 1.288 63.547 62.300 -0.068 0.000 1.024 271 V CB -0.438 31.341 31.823 -0.072 0.000 0.648 271 V HN 0.303 nan 8.190 nan 0.000 0.447 272 L N 0.071 121.228 121.223 -0.111 0.000 2.141 272 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 272 L C 2.621 179.460 176.870 -0.052 0.000 1.094 272 L CA 1.379 56.107 54.840 -0.187 0.000 0.763 272 L CB -0.772 41.183 42.059 -0.173 0.000 0.908 272 L HN 0.359 nan 8.230 nan 0.000 0.437 273 A N 0.126 122.985 122.820 0.065 0.000 2.121 273 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 273 A C 2.458 180.068 177.584 0.043 0.000 1.154 273 A CA 1.304 53.406 52.037 0.108 0.000 0.679 273 A CB -0.485 18.573 19.000 0.096 0.000 0.795 273 A HN 0.387 nan 8.150 nan 0.000 0.458 274 A N -0.479 122.336 122.820 -0.008 0.000 2.121 274 A HA 0.178 4.498 4.320 -0.000 0.000 0.218 274 A C 2.132 179.703 177.584 -0.021 0.000 1.154 274 A CA 1.397 53.424 52.037 -0.017 0.000 0.679 274 A CB -0.950 18.029 19.000 -0.035 0.000 0.795 274 A HN 0.689 nan 8.150 nan 0.000 0.458 275 G N -1.161 107.615 108.800 -0.040 0.000 2.598 275 G HA2 0.111 4.071 3.960 -0.000 0.000 0.215 275 G HA3 0.111 4.071 3.960 -0.000 0.000 0.215 275 G C 0.473 175.381 174.900 0.014 0.000 1.131 275 G CA 0.688 45.772 45.100 -0.027 0.000 0.785 275 G HN 0.468 nan 8.290 nan 0.000 0.539 276 E N -1.160 119.063 120.200 0.039 0.000 2.868 276 E HA -0.163 4.187 4.350 -0.000 0.000 0.278 276 E C -0.002 176.641 176.600 0.071 0.000 1.009 276 E CA 0.628 57.059 56.400 0.051 0.000 0.856 276 E CB -1.794 27.925 29.700 0.032 0.000 1.428 276 E HN 0.340 nan 8.360 nan 0.000 0.423 277 I N 1.125 121.764 120.570 0.114 0.000 2.428 277 I HA 0.124 4.294 4.170 -0.000 0.000 0.296 277 I C 1.347 177.589 176.117 0.208 0.000 0.985 277 I CA -0.546 60.850 61.300 0.161 0.000 1.260 277 I CB 0.887 39.008 38.000 0.203 0.000 1.389 277 I HN -0.048 nan 8.210 nan 0.000 0.484 278 Q N 6.363 126.237 119.800 0.124 0.000 2.255 278 Q HA 0.140 4.480 4.340 -0.000 0.000 0.280 278 Q C -1.995 173.973 176.000 -0.054 0.000 1.068 278 Q CA -1.199 54.631 55.803 0.046 0.000 0.911 278 Q CB 0.060 28.808 28.738 0.017 0.000 1.157 278 Q HN 0.361 nan 8.270 nan 0.000 0.380 279 P HA 0.193 nan 4.420 nan 0.000 0.274 279 P C -2.494 174.562 177.300 -0.406 0.000 1.237 279 P CA -1.156 61.548 63.100 -0.661 0.000 0.793 279 P CB 0.204 31.665 31.700 -0.399 0.000 0.977 280 P HA 0.280 nan 4.420 nan 0.000 0.281 280 P C -1.592 175.624 177.300 -0.139 0.000 1.281 280 P CA -0.739 62.242 63.100 -0.198 0.000 0.811 280 P CB 1.127 32.744 31.700 -0.138 0.000 1.154 281 A N 0.000 122.768 122.820 -0.086 0.000 2.254 281 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 281 A CA 0.000 51.999 52.037 -0.063 0.000 0.836 281 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 281 A HN 0.000 nan 8.150 nan 0.000 0.486