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 2uyf_1_A DATA FIRST_RESID 89 DATA SEQUENCE SFDPFASTRT FNLAMTDIGE MYLMPPLMEA LAQRAPHIQI STLRPNAGNL DATA SEQUENCE KEDMESGAVD LALGLLPELQ TGFFQRRLFR HRYVCMFRKD HPSAKSPMSL DATA SEQUENCE KQFSELEHVG VVALNTGHGE VDGLLERAGI KRRMRLVVPH FIAIGPILHS DATA SEQUENCE TDLIATVPQR FAVRCEVPFG LTTSPHPAKL PDIAINLFWH AKYNRDPGNM DATA SEQUENCE WLRQLFVELF SEAHH 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 89 S HA 0.000 nan 4.470 nan 0.000 0.327 89 S C 0.000 174.724 174.600 0.206 0.000 1.055 89 S CA 0.000 58.276 58.200 0.126 0.000 1.107 89 S CB 0.000 63.243 63.200 0.071 0.000 0.593 90 F N 1.668 121.625 119.950 0.013 0.000 2.604 90 F HA 0.615 5.142 4.527 0.000 0.000 0.316 90 F C -1.798 173.956 175.800 -0.076 0.000 1.136 90 F CA -0.371 57.619 58.000 -0.016 0.000 0.989 90 F CB 1.893 40.903 39.000 0.017 0.000 1.258 90 F HN 0.790 nan 8.300 nan 0.000 0.451 91 D N 8.314 128.253 120.400 -0.768 0.000 2.460 91 D HA 0.396 5.036 4.640 0.000 0.000 0.232 91 D C -1.837 173.898 176.300 -0.943 0.000 1.079 91 D CA -2.580 51.052 54.000 -0.613 0.000 0.864 91 D CB 1.860 42.469 40.800 -0.319 0.000 1.048 91 D HN 0.224 nan 8.370 nan 0.000 0.523 92 P HA -0.158 nan 4.420 nan 0.000 0.216 92 P C 1.422 178.522 177.300 -0.332 0.000 1.150 92 P CA 0.698 63.333 63.100 -0.774 0.000 0.837 92 P CB 0.082 31.292 31.700 -0.816 0.000 0.786 93 F N 0.037 119.830 119.950 -0.262 0.000 2.502 93 F HA 0.131 4.658 4.527 0.000 0.000 0.298 93 F C 2.142 177.944 175.800 0.003 0.000 1.111 93 F CA 1.005 58.951 58.000 -0.090 0.000 1.445 93 F CB -0.119 38.849 39.000 -0.053 0.000 1.081 93 F HN -0.075 nan 8.300 nan 0.000 0.558 94 A N -1.683 121.119 122.820 -0.030 0.000 2.259 94 A HA 0.196 4.516 4.320 0.000 0.000 0.213 94 A C 1.185 178.678 177.584 -0.150 0.000 1.209 94 A CA 0.151 52.143 52.037 -0.076 0.000 0.910 94 A CB -0.514 18.432 19.000 -0.090 0.000 0.946 94 A HN 0.097 nan 8.150 nan 0.000 0.497 95 S N -0.217 115.331 115.700 -0.253 0.000 2.558 95 S HA 0.188 4.658 4.470 0.000 0.000 0.288 95 S C 0.890 175.473 174.600 -0.029 0.000 1.318 95 S CA 0.966 59.040 58.200 -0.209 0.000 1.056 95 S CB 0.511 63.520 63.200 -0.319 0.000 0.853 95 S HN 0.326 nan 8.310 nan 0.000 0.505 96 T N 3.745 118.293 114.554 -0.010 0.000 3.091 96 T HA 0.225 4.575 4.350 0.000 0.000 0.277 96 T C 0.581 175.297 174.700 0.027 0.000 0.996 96 T CA -0.370 61.740 62.100 0.018 0.000 0.897 96 T CB -0.042 68.810 68.868 -0.026 0.000 1.109 96 T HN 0.623 nan 8.240 nan 0.000 0.534 97 R N 1.575 122.096 120.500 0.036 0.000 2.679 97 R HA 0.176 4.517 4.340 0.000 0.000 0.268 97 R C -0.676 175.588 176.300 -0.061 0.000 1.044 97 R CA 0.563 56.623 56.100 -0.067 0.000 1.105 97 R CB 0.377 30.578 30.300 -0.165 0.000 0.989 97 R HN 0.064 nan 8.270 nan 0.000 0.447 98 T N 5.092 119.567 114.554 -0.131 0.000 2.744 98 T HA 0.320 4.670 4.350 0.000 0.000 0.291 98 T C -0.824 173.777 174.700 -0.165 0.000 0.957 98 T CA -0.140 61.935 62.100 -0.041 0.000 1.002 98 T CB 0.238 69.100 68.868 -0.010 0.000 0.919 98 T HN 0.290 nan 8.240 nan 0.000 0.468 99 F N 3.091 123.101 119.950 0.099 0.000 2.420 99 F HA 0.401 4.928 4.527 0.000 0.000 0.342 99 F C 0.972 176.821 175.800 0.082 0.000 1.113 99 F CA -0.976 57.080 58.000 0.093 0.000 1.059 99 F CB 1.135 40.219 39.000 0.141 0.000 1.128 99 F HN 0.376 nan 8.300 nan 0.000 0.475 100 N N 4.143 122.972 118.700 0.216 0.000 2.408 100 N HA 0.460 5.200 4.740 0.000 0.000 0.280 100 N C -1.527 174.069 175.510 0.144 0.000 1.002 100 N CA -0.493 52.642 53.050 0.142 0.000 0.907 100 N CB 2.184 40.715 38.487 0.073 0.000 1.161 100 N HN 0.265 nan 8.380 nan 0.000 0.488 101 L N 1.728 123.030 121.223 0.131 0.000 2.406 101 L HA 0.474 4.814 4.340 0.000 0.000 0.272 101 L C -0.049 176.868 176.870 0.079 0.000 0.980 101 L CA -1.204 53.705 54.840 0.114 0.000 0.831 101 L CB 1.232 43.389 42.059 0.162 0.000 1.253 101 L HN 0.519 nan 8.230 nan 0.000 0.406 102 A N 6.431 129.282 122.820 0.052 0.000 2.320 102 A HA 0.884 5.204 4.320 0.000 0.000 0.287 102 A C -0.124 177.476 177.584 0.028 0.000 1.181 102 A CA -0.294 51.762 52.037 0.032 0.000 0.831 102 A CB 0.447 19.451 19.000 0.008 0.000 1.102 102 A HN 0.789 nan 8.150 nan 0.000 0.513 103 M N 1.371 120.993 119.600 0.036 0.000 2.603 103 M HA 0.551 5.031 4.480 0.000 0.000 0.275 103 M C -0.265 176.063 176.300 0.047 0.000 1.226 103 M CA -0.520 54.807 55.300 0.045 0.000 0.870 103 M CB 1.444 34.087 32.600 0.071 0.000 1.716 103 M HN 0.641 nan 8.290 nan 0.000 0.482 104 T N -2.028 112.562 114.554 0.059 0.000 2.726 104 T HA 0.197 4.548 4.350 0.000 0.000 0.294 104 T C 0.815 175.557 174.700 0.071 0.000 1.013 104 T CA 0.466 62.607 62.100 0.068 0.000 0.996 104 T CB 0.359 69.285 68.868 0.096 0.000 1.016 104 T HN 0.804 nan 8.240 nan 0.000 0.529 105 D N 0.423 120.866 120.400 0.072 0.000 2.144 105 D HA -0.157 4.483 4.640 0.000 0.000 0.199 105 D C 2.020 178.372 176.300 0.087 0.000 0.984 105 D CA 1.036 55.084 54.000 0.081 0.000 0.834 105 D CB -0.480 40.379 40.800 0.099 0.000 0.955 105 D HN 0.540 nan 8.370 nan 0.000 0.465 106 I N 1.159 121.740 120.570 0.019 0.000 2.226 106 I HA -0.117 4.053 4.170 0.000 0.000 0.245 106 I C 2.653 178.851 176.117 0.135 0.000 1.100 106 I CA 1.499 62.788 61.300 -0.017 0.000 1.374 106 I CB -1.224 36.633 38.000 -0.239 0.000 1.057 106 I HN 0.177 nan 8.210 nan 0.000 0.413 107 G N 0.463 109.351 108.800 0.147 0.000 2.418 107 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 107 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 107 G C 1.601 176.593 174.900 0.153 0.000 1.158 107 G CA 0.828 46.039 45.100 0.184 0.000 0.771 107 G HN 0.447 nan 8.290 nan 0.000 0.545 108 E N 0.315 120.587 120.200 0.120 0.000 2.051 108 E HA -0.185 4.165 4.350 0.000 0.000 0.192 108 E C 2.556 179.216 176.600 0.099 0.000 0.991 108 E CA 1.596 58.057 56.400 0.102 0.000 0.799 108 E CB -0.181 29.572 29.700 0.088 0.000 0.748 108 E HN 0.622 nan 8.360 nan 0.000 0.449 109 M N -1.249 118.427 119.600 0.126 0.000 2.419 109 M HA -0.007 4.473 4.480 0.000 0.000 0.264 109 M C 1.940 178.307 176.300 0.113 0.000 1.082 109 M CA 1.179 56.550 55.300 0.119 0.000 1.119 109 M CB -0.291 32.400 32.600 0.152 0.000 1.398 109 M HN 0.063 nan 8.290 nan 0.000 0.453 110 Y N 1.287 121.604 120.300 0.029 0.000 2.231 110 Y HA 0.152 4.702 4.550 0.000 0.000 0.294 110 Y C 1.730 177.612 175.900 -0.029 0.000 1.120 110 Y CA 1.458 59.554 58.100 -0.006 0.000 1.141 110 Y CB -0.051 38.404 38.460 -0.008 0.000 1.022 110 Y HN 0.189 nan 8.280 nan 0.000 0.523 111 L N -0.885 120.238 121.223 -0.167 0.000 2.095 111 L HA -0.163 4.177 4.340 0.000 0.000 0.204 111 L C 2.304 179.131 176.870 -0.073 0.000 1.080 111 L CA 0.637 55.281 54.840 -0.327 0.000 0.759 111 L CB -0.498 41.465 42.059 -0.160 0.000 0.914 111 L HN 0.215 nan 8.230 nan 0.000 0.439 112 M N -0.388 119.207 119.600 -0.009 0.000 2.132 112 M HA -0.055 4.425 4.480 0.000 0.000 0.263 112 M C -0.150 176.148 176.300 -0.002 0.000 1.065 112 M CA 1.712 57.025 55.300 0.023 0.000 1.122 112 M CB -2.155 30.474 32.600 0.047 0.000 1.365 112 M HN 0.032 nan 8.290 nan 0.000 0.411 113 P HA -0.103 nan 4.420 nan 0.000 0.214 113 P C -1.256 176.014 177.300 -0.050 0.000 1.163 113 P CA 1.677 64.755 63.100 -0.038 0.000 0.883 113 P CB -1.533 30.137 31.700 -0.050 0.000 0.788 114 P HA -0.122 nan 4.420 nan 0.000 0.218 114 P C 1.725 178.959 177.300 -0.110 0.000 1.149 114 P CA 0.963 64.013 63.100 -0.084 0.000 0.817 114 P CB -0.356 31.292 31.700 -0.086 0.000 0.785 115 L N -0.706 120.494 121.223 -0.038 0.000 1.994 115 L HA -0.125 4.215 4.340 0.000 0.000 0.208 115 L C 2.372 179.179 176.870 -0.106 0.000 1.071 115 L CA 2.166 56.925 54.840 -0.136 0.000 0.745 115 L CB -1.281 40.696 42.059 -0.137 0.000 0.892 115 L HN -0.190 nan 8.230 nan 0.000 0.431 116 M N -0.666 118.904 119.600 -0.051 0.000 2.213 116 M HA -0.203 4.277 4.480 0.000 0.000 0.263 116 M C 2.209 178.485 176.300 -0.040 0.000 1.062 116 M CA 1.607 56.889 55.300 -0.029 0.000 1.105 116 M CB -1.396 31.199 32.600 -0.009 0.000 1.385 116 M HN 0.498 nan 8.290 nan 0.000 0.417 117 E N 0.343 120.509 120.200 -0.056 0.000 2.077 117 E HA -0.136 4.214 4.350 0.000 0.000 0.193 117 E C 2.017 178.578 176.600 -0.064 0.000 0.989 117 E CA 1.339 57.703 56.400 -0.059 0.000 0.800 117 E CB 0.092 29.751 29.700 -0.069 0.000 0.746 117 E HN 0.418 nan 8.360 nan 0.000 0.452 118 A N 1.153 123.915 122.820 -0.096 0.000 1.902 118 A HA -0.135 4.186 4.320 0.000 0.000 0.217 118 A C 2.210 179.775 177.584 -0.031 0.000 1.181 118 A CA 1.159 53.139 52.037 -0.096 0.000 0.623 118 A CB -0.675 18.215 19.000 -0.183 0.000 0.818 118 A HN 0.331 nan 8.150 nan 0.000 0.443 119 L N -0.725 120.485 121.223 -0.021 0.000 2.275 119 L HA -0.167 4.173 4.340 0.000 0.000 0.215 119 L C 3.003 179.878 176.870 0.009 0.000 1.119 119 L CA 0.688 55.555 54.840 0.045 0.000 0.790 119 L CB -0.599 41.494 42.059 0.057 0.000 0.919 119 L HN 0.452 nan 8.230 nan 0.000 0.443 120 A N 0.244 123.053 122.820 -0.020 0.000 1.948 120 A HA -0.230 4.090 4.320 0.000 0.000 0.220 120 A C 2.299 179.858 177.584 -0.041 0.000 1.177 120 A CA 1.741 53.751 52.037 -0.045 0.000 0.636 120 A CB -0.245 18.734 19.000 -0.034 0.000 0.815 120 A HN 0.547 nan 8.150 nan 0.000 0.449 121 Q N -0.996 118.814 119.800 0.016 0.000 2.226 121 Q HA 0.054 4.394 4.340 0.000 0.000 0.199 121 Q C 2.032 178.140 176.000 0.181 0.000 0.945 121 Q CA 0.710 56.568 55.803 0.091 0.000 0.861 121 Q CB -0.263 28.525 28.738 0.083 0.000 0.953 121 Q HN 0.684 nan 8.270 nan 0.000 0.490 122 R N 0.882 121.482 120.500 0.166 0.000 2.127 122 R HA 0.230 4.570 4.340 0.000 0.000 0.217 122 R C 0.493 176.939 176.300 0.243 0.000 1.074 122 R CA 0.970 57.242 56.100 0.287 0.000 0.991 122 R CB 0.383 30.888 30.300 0.342 0.000 0.895 122 R HN 0.103 nan 8.270 nan 0.000 0.450 123 A N 1.221 124.094 122.820 0.088 0.000 3.156 123 A HA 0.349 4.669 4.320 0.000 0.000 0.311 123 A C -2.341 175.123 177.584 -0.201 0.000 1.129 123 A CA -1.056 50.945 52.037 -0.060 0.000 0.809 123 A CB 0.939 19.992 19.000 0.090 0.000 1.257 123 A HN -0.096 nan 8.150 nan 0.000 0.491 124 P HA -0.047 nan 4.420 nan 0.000 0.233 124 P C 0.640 177.557 177.300 -0.638 0.000 1.167 124 P CA 1.181 63.912 63.100 -0.615 0.000 0.770 124 P CB 0.086 31.238 31.700 -0.912 0.000 0.837 125 H N -1.731 117.243 119.070 -0.160 0.000 2.986 125 H HA 0.229 4.785 4.556 0.000 0.000 0.267 125 H C 1.245 176.559 175.328 -0.025 0.000 1.072 125 H CA -0.380 55.609 56.048 -0.097 0.000 1.202 125 H CB 0.357 30.043 29.762 -0.127 0.000 1.535 125 H HN 0.217 nan 8.280 nan 0.000 0.522 126 I N 0.162 120.788 120.570 0.092 0.000 3.138 126 I HA 0.214 4.384 4.170 0.000 0.000 0.288 126 I C -0.250 175.957 176.117 0.150 0.000 1.148 126 I CA -0.407 60.998 61.300 0.175 0.000 1.315 126 I CB 0.808 39.010 38.000 0.336 0.000 1.426 126 I HN -0.140 nan 8.210 nan 0.000 0.615 127 Q N 2.826 122.733 119.800 0.178 0.000 2.394 127 Q HA 0.620 4.960 4.340 0.000 0.000 0.273 127 Q C -1.285 174.840 176.000 0.208 0.000 1.089 127 Q CA -0.900 54.990 55.803 0.145 0.000 0.812 127 Q CB 2.892 31.686 28.738 0.093 0.000 1.353 127 Q HN 0.487 nan 8.270 nan 0.000 0.438 128 I N 1.026 121.700 120.570 0.172 0.000 2.474 128 I HA 0.460 4.630 4.170 0.000 0.000 0.294 128 I C -0.397 175.803 176.117 0.138 0.000 1.005 128 I CA -0.363 61.052 61.300 0.192 0.000 1.113 128 I CB 1.742 39.844 38.000 0.170 0.000 1.289 128 I HN 0.482 nan 8.210 nan 0.000 0.436 129 S N 3.677 119.463 115.700 0.142 0.000 2.541 129 S HA 0.833 5.304 4.470 0.000 0.000 0.280 129 S C -0.459 174.206 174.600 0.109 0.000 1.112 129 S CA -0.314 57.949 58.200 0.104 0.000 0.925 129 S CB 1.615 64.866 63.200 0.084 0.000 1.067 129 S HN 0.819 nan 8.310 nan 0.000 0.479 130 T N 2.138 116.744 114.554 0.087 0.000 2.916 130 T HA 0.860 5.210 4.350 0.000 0.000 0.292 130 T C -1.034 173.701 174.700 0.059 0.000 1.064 130 T CA -0.809 61.341 62.100 0.083 0.000 1.011 130 T CB 1.400 70.321 68.868 0.089 0.000 1.152 130 T HN 0.834 nan 8.240 nan 0.000 0.510 131 L N -1.687 119.566 121.223 0.050 0.000 2.671 131 L HA 0.715 5.056 4.340 0.000 0.000 0.259 131 L C -1.006 175.878 176.870 0.023 0.000 1.021 131 L CA -1.240 53.618 54.840 0.031 0.000 0.871 131 L CB 1.050 43.125 42.059 0.027 0.000 1.472 131 L HN 0.687 nan 8.230 nan 0.000 0.410 132 R N 1.250 121.756 120.500 0.009 0.000 2.441 132 R HA 0.383 4.723 4.340 0.000 0.000 0.284 132 R C -1.774 174.525 176.300 -0.001 0.000 1.070 132 R CA -1.785 54.317 56.100 0.003 0.000 1.047 132 R CB 0.764 31.056 30.300 -0.013 0.000 1.016 132 R HN 0.461 nan 8.270 nan 0.000 0.477 133 P HA -0.035 nan 4.420 nan 0.000 0.221 133 P C 0.037 177.319 177.300 -0.030 0.000 1.150 133 P CA 0.970 64.050 63.100 -0.033 0.000 0.800 133 P CB 0.294 31.960 31.700 -0.057 0.000 0.787 134 N N 0.239 118.932 118.700 -0.011 0.000 2.843 134 N HA 0.293 5.033 4.740 0.000 0.000 0.284 134 N C -0.222 175.290 175.510 0.002 0.000 1.274 134 N CA 0.188 53.237 53.050 -0.003 0.000 1.045 134 N CB -0.304 38.194 38.487 0.019 0.000 1.370 134 N HN 0.062 nan 8.380 nan 0.000 0.525 135 A N -0.986 121.832 122.820 -0.004 0.000 2.488 135 A HA 0.744 5.064 4.320 0.000 0.000 0.298 135 A C 0.650 178.234 177.584 -0.000 0.000 1.044 135 A CA -0.153 51.885 52.037 0.001 0.000 0.693 135 A CB 0.983 19.985 19.000 0.003 0.000 1.272 135 A HN 0.364 nan 8.150 nan 0.000 0.402 136 G N 1.475 110.276 108.800 0.002 0.000 2.682 136 G HA2 -0.232 3.728 3.960 0.000 0.000 0.256 136 G HA3 -0.232 3.728 3.960 0.000 0.000 0.256 136 G C 0.056 174.955 174.900 -0.002 0.000 1.333 136 G CA 0.090 45.192 45.100 0.003 0.000 0.904 136 G HN 1.434 nan 8.290 nan 0.000 0.569 137 N N 0.177 118.878 118.700 0.001 0.000 2.457 137 N HA 0.312 5.052 4.740 0.000 0.000 0.250 137 N C 1.399 176.910 175.510 0.002 0.000 0.982 137 N CA -0.473 52.576 53.050 -0.002 0.000 0.941 137 N CB 1.284 39.774 38.487 0.005 0.000 1.120 137 N HN 0.553 nan 8.380 nan 0.000 0.505 138 L N 6.089 127.301 121.223 -0.019 0.000 2.017 138 L HA -0.081 4.260 4.340 0.000 0.000 0.208 138 L C 2.142 179.027 176.870 0.025 0.000 1.073 138 L CA 1.776 56.603 54.840 -0.022 0.000 0.745 138 L CB -0.347 41.659 42.059 -0.088 0.000 0.894 138 L HN 0.547 nan 8.230 nan 0.000 0.432 139 K N -0.464 119.948 120.400 0.020 0.000 2.001 139 K HA -0.278 4.042 4.320 0.000 0.000 0.214 139 K C 2.130 178.867 176.600 0.228 0.000 1.050 139 K CA 2.143 58.548 56.287 0.196 0.000 0.934 139 K CB -0.365 32.224 32.500 0.149 0.000 0.718 139 K HN 0.472 nan 8.250 nan 0.000 0.443 140 E N 0.703 120.965 120.200 0.104 0.000 2.085 140 E HA -0.204 4.146 4.350 0.000 0.000 0.194 140 E C 1.482 178.105 176.600 0.038 0.000 0.994 140 E CA 1.342 57.774 56.400 0.053 0.000 0.801 140 E CB 0.105 29.824 29.700 0.031 0.000 0.743 140 E HN 0.235 nan 8.360 nan 0.000 0.453 141 D N -0.442 119.987 120.400 0.047 0.000 2.269 141 D HA -0.100 4.540 4.640 0.000 0.000 0.208 141 D C 1.818 178.146 176.300 0.046 0.000 0.963 141 D CA 0.778 54.799 54.000 0.035 0.000 0.864 141 D CB 0.027 40.844 40.800 0.029 0.000 0.936 141 D HN 0.317 nan 8.370 nan 0.000 0.505 142 M N 0.031 119.698 119.600 0.111 0.000 2.216 142 M HA -0.056 4.424 4.480 0.000 0.000 0.264 142 M C 2.114 178.436 176.300 0.037 0.000 1.080 142 M CA 0.690 56.093 55.300 0.172 0.000 1.153 142 M CB 0.016 32.888 32.600 0.453 0.000 1.356 142 M HN -0.172 nan 8.290 nan 0.000 0.432 143 E N 0.811 120.916 120.200 -0.158 0.000 2.097 143 E HA -0.220 4.130 4.350 0.000 0.000 0.196 143 E C 1.854 178.350 176.600 -0.172 0.000 1.000 143 E CA 2.016 58.064 56.400 -0.586 0.000 0.804 143 E CB -0.042 29.408 29.700 -0.418 0.000 0.740 143 E HN 0.463 nan 8.360 nan 0.000 0.454 144 S N -1.489 114.190 115.700 -0.036 0.000 2.528 144 S HA 0.142 4.612 4.470 0.000 0.000 0.219 144 S C 1.487 176.135 174.600 0.079 0.000 0.985 144 S CA 1.078 59.297 58.200 0.031 0.000 0.914 144 S CB 0.280 63.487 63.200 0.012 0.000 0.776 144 S HN 0.426 nan 8.310 nan 0.000 0.526 145 G N 0.395 109.202 108.800 0.012 0.000 2.157 145 G HA2 -0.229 3.732 3.960 0.000 0.000 0.248 145 G HA3 -0.229 3.732 3.960 0.000 0.000 0.248 145 G C 0.968 175.778 174.900 -0.149 0.000 0.979 145 G CA 0.218 45.182 45.100 -0.227 0.000 0.650 145 G HN 1.176 nan 8.290 nan 0.000 0.529 146 A N -0.866 121.920 122.820 -0.057 0.000 1.930 146 A HA 0.502 4.822 4.320 0.000 0.000 0.217 146 A C 1.284 178.854 177.584 -0.024 0.000 1.175 146 A CA 1.869 53.888 52.037 -0.031 0.000 0.627 146 A CB 0.153 19.150 19.000 -0.005 0.000 0.815 146 A HN 1.115 nan 8.150 nan 0.000 0.443 147 V N 1.243 121.150 119.914 -0.012 0.000 2.384 147 V HA 0.182 4.302 4.120 0.000 0.000 0.287 147 V C -0.007 176.097 176.094 0.017 0.000 1.020 147 V CA -0.564 61.750 62.300 0.023 0.000 0.850 147 V CB 1.495 33.348 31.823 0.050 0.000 0.987 147 V HN 0.437 nan 8.190 nan 0.000 0.436 148 D N 3.697 124.123 120.400 0.043 0.000 2.137 148 D HA 0.126 4.766 4.640 0.000 0.000 0.202 148 D C 0.248 176.639 176.300 0.152 0.000 0.970 148 D CA 1.316 55.354 54.000 0.063 0.000 0.837 148 D CB 0.670 41.587 40.800 0.194 0.000 0.981 148 D HN 0.311 nan 8.370 nan 0.000 0.475 149 L N -0.364 120.944 121.223 0.141 0.000 2.434 149 L HA 0.592 4.932 4.340 0.000 0.000 0.260 149 L C -1.048 175.879 176.870 0.094 0.000 0.983 149 L CA -0.936 53.984 54.840 0.134 0.000 0.820 149 L CB 2.525 44.574 42.059 -0.016 0.000 1.361 149 L HN -0.197 nan 8.230 nan 0.000 0.410 150 A N 2.608 125.510 122.820 0.136 0.000 2.374 150 A HA 0.956 5.276 4.320 0.000 0.000 0.317 150 A C -1.314 176.337 177.584 0.112 0.000 1.094 150 A CA -0.445 51.640 52.037 0.079 0.000 0.765 150 A CB 1.478 20.483 19.000 0.008 0.000 1.268 150 A HN 0.575 nan 8.150 nan 0.000 0.438 151 L N 1.581 122.829 121.223 0.042 0.000 2.409 151 L HA 0.779 5.119 4.340 0.000 0.000 0.272 151 L C 0.568 177.459 176.870 0.035 0.000 0.980 151 L CA 0.506 55.359 54.840 0.021 0.000 0.826 151 L CB 2.135 44.157 42.059 -0.061 0.000 1.268 151 L HN 1.304 nan 8.230 nan 0.000 0.407 152 G N 1.096 109.932 108.800 0.060 0.000 2.356 152 G HA2 0.067 4.027 3.960 0.000 0.000 0.266 152 G HA3 0.067 4.027 3.960 0.000 0.000 0.266 152 G C -0.611 174.335 174.900 0.077 0.000 1.312 152 G CA -0.270 44.838 45.100 0.014 0.000 0.922 152 G HN 0.371 nan 8.290 nan 0.000 0.480 153 L N 0.337 121.581 121.223 0.035 0.000 2.084 153 L HA 0.515 4.856 4.340 0.000 0.000 0.202 153 L C 1.597 178.493 176.870 0.044 0.000 1.074 153 L CA 1.619 56.494 54.840 0.058 0.000 0.757 153 L CB -0.840 41.236 42.059 0.029 0.000 0.918 153 L HN 0.864 nan 8.230 nan 0.000 0.444 154 L N 0.824 121.977 121.223 -0.115 0.000 3.795 154 L HA -0.185 4.155 4.340 0.000 0.000 0.489 154 L C -1.472 175.190 176.870 -0.347 0.000 1.259 154 L CA -0.036 54.591 54.840 -0.355 0.000 0.765 154 L CB -1.485 40.114 42.059 -0.767 0.000 1.519 154 L HN 0.316 nan 8.230 nan 0.000 0.842 155 P HA -0.125 nan 4.420 nan 0.000 0.222 155 P C 1.231 178.450 177.300 -0.136 0.000 1.147 155 P CA 1.167 64.210 63.100 -0.096 0.000 0.790 155 P CB 0.238 31.907 31.700 -0.052 0.000 0.780 156 E N -0.272 119.809 120.200 -0.198 0.000 2.347 156 E HA 0.027 4.377 4.350 0.000 0.000 0.196 156 E C 1.178 177.618 176.600 -0.267 0.000 1.008 156 E CA 0.148 56.434 56.400 -0.190 0.000 0.852 156 E CB -0.706 28.888 29.700 -0.176 0.000 0.783 156 E HN 0.411 nan 8.360 nan 0.000 0.505 157 L N 1.813 122.761 121.223 -0.458 0.000 2.454 157 L HA 0.266 4.606 4.340 0.000 0.000 0.284 157 L C 0.794 177.558 176.870 -0.178 0.000 1.139 157 L CA 0.090 54.536 54.840 -0.657 0.000 0.911 157 L CB 0.248 41.576 42.059 -1.218 0.000 1.262 157 L HN 0.101 nan 8.230 nan 0.000 0.453 158 Q N 0.993 120.800 119.800 0.012 0.000 3.046 158 Q HA 0.295 4.635 4.340 0.000 0.000 0.211 158 Q C 0.027 176.094 176.000 0.112 0.000 1.153 158 Q CA -0.275 55.567 55.803 0.065 0.000 0.326 158 Q CB 0.647 29.395 28.738 0.017 0.000 5.660 158 Q HN 0.517 nan 8.270 nan 0.000 0.312 159 T N 0.493 115.078 114.554 0.052 0.000 2.933 159 T HA 0.290 4.640 4.350 0.000 0.000 0.306 159 T C 0.848 175.506 174.700 -0.070 0.000 1.045 159 T CA 1.179 63.261 62.100 -0.031 0.000 1.143 159 T CB -0.010 68.843 68.868 -0.025 0.000 1.003 159 T HN 0.804 nan 8.240 nan 0.000 0.540 160 G N 2.023 110.624 108.800 -0.332 0.000 2.225 160 G HA2 -0.228 3.732 3.960 0.000 0.000 0.254 160 G HA3 -0.228 3.732 3.960 0.000 0.000 0.254 160 G C -0.024 174.128 174.900 -1.247 0.000 0.988 160 G CA -0.365 44.291 45.100 -0.739 0.000 0.625 160 G HN 0.628 nan 8.290 nan 0.000 0.527 161 F N 0.270 119.888 119.950 -0.554 0.000 2.495 161 F HA 0.760 5.287 4.527 0.000 0.000 0.327 161 F C 0.360 175.710 175.800 -0.749 0.000 1.103 161 F CA -1.257 56.440 58.000 -0.506 0.000 0.949 161 F CB 1.271 40.186 39.000 -0.142 0.000 1.142 161 F HN -0.030 nan 8.300 nan 0.000 0.457 162 F N 1.479 121.094 119.950 -0.558 0.000 2.377 162 F HA 0.550 5.077 4.527 0.000 0.000 0.328 162 F C 0.004 175.169 175.800 -1.058 0.000 1.094 162 F CA -0.588 56.832 58.000 -0.967 0.000 1.093 162 F CB 1.432 39.488 39.000 -1.572 0.000 1.214 162 F HN 0.431 nan 8.300 nan 0.000 0.518 163 Q N 1.556 120.961 119.800 -0.659 0.000 2.416 163 Q HA 0.664 5.004 4.340 0.000 0.000 0.281 163 Q C -1.511 174.300 176.000 -0.316 0.000 1.067 163 Q CA -1.320 54.078 55.803 -0.675 0.000 0.809 163 Q CB 3.035 31.198 28.738 -0.959 0.000 1.418 163 Q HN 0.733 nan 8.270 nan 0.000 0.411 164 R N 1.175 121.570 120.500 -0.175 0.000 2.515 164 R HA 0.376 4.716 4.340 0.000 0.000 0.291 164 R C -1.332 174.899 176.300 -0.114 0.000 1.046 164 R CA -0.865 55.224 56.100 -0.018 0.000 0.914 164 R CB 1.756 32.186 30.300 0.216 0.000 1.191 164 R HN 0.759 nan 8.270 nan 0.000 0.435 165 R N 3.539 123.974 120.500 -0.109 0.000 2.502 165 R HA -0.015 4.325 4.340 0.000 0.000 0.292 165 R C 0.056 176.305 176.300 -0.085 0.000 0.998 165 R CA 0.272 56.299 56.100 -0.121 0.000 1.056 165 R CB 0.385 30.640 30.300 -0.076 0.000 0.939 165 R HN 0.596 nan 8.270 nan 0.000 0.411 166 L N 5.199 126.314 121.223 -0.181 0.000 2.347 166 L HA 0.437 4.777 4.340 0.000 0.000 0.196 166 L C 0.108 176.992 176.870 0.023 0.000 1.072 166 L CA 1.350 56.131 54.840 -0.098 0.000 0.817 166 L CB -0.521 41.403 42.059 -0.225 0.000 1.029 166 L HN 0.792 nan 8.230 nan 0.000 0.478 167 F N -3.454 116.503 119.950 0.013 0.000 2.926 167 F HA 0.533 5.060 4.527 0.000 0.000 0.321 167 F C -0.508 175.257 175.800 -0.059 0.000 1.168 167 F CA -1.605 56.395 58.000 -0.000 0.000 0.890 167 F CB 0.838 39.855 39.000 0.028 0.000 1.357 167 F HN -0.423 nan 8.300 nan 0.000 0.468 168 R N 0.080 120.746 120.500 0.278 0.000 2.460 168 R HA 0.371 4.711 4.340 0.000 0.000 0.303 168 R C -1.315 175.127 176.300 0.238 0.000 0.968 168 R CA -0.979 55.209 56.100 0.147 0.000 0.889 168 R CB 1.426 31.787 30.300 0.101 0.000 1.123 168 R HN 0.777 nan 8.270 nan 0.000 0.455 169 H N 1.898 121.025 119.070 0.095 0.000 2.819 169 H HA 0.095 4.651 4.556 0.000 0.000 0.303 169 H C 0.078 175.347 175.328 -0.099 0.000 1.058 169 H CA -0.182 55.834 56.048 -0.054 0.000 1.471 169 H CB 1.016 30.692 29.762 -0.143 0.000 1.480 169 H HN 0.116 nan 8.280 nan 0.000 0.517 170 R N 3.786 124.281 120.500 -0.008 0.000 2.294 170 R HA 0.157 4.497 4.340 0.000 0.000 0.319 170 R C -1.116 175.094 176.300 -0.151 0.000 0.984 170 R CA -0.644 55.441 56.100 -0.025 0.000 0.861 170 R CB 0.525 30.836 30.300 0.020 0.000 1.104 170 R HN 0.543 nan 8.270 nan 0.000 0.451 171 Y N 3.780 124.096 120.300 0.028 0.000 2.442 171 Y HA 0.144 4.694 4.550 0.000 0.000 0.330 171 Y C 0.723 176.683 175.900 0.101 0.000 1.129 171 Y CA 0.224 58.340 58.100 0.027 0.000 1.365 171 Y CB 0.974 39.374 38.460 -0.100 0.000 1.233 171 Y HN 0.357 nan 8.280 nan 0.000 0.529 172 V N -0.093 119.993 119.914 0.286 0.000 3.158 172 V HA 0.674 4.794 4.120 0.000 0.000 0.315 172 V C -0.742 175.600 176.094 0.413 0.000 1.148 172 V CA -1.383 61.087 62.300 0.284 0.000 1.042 172 V CB 1.724 33.624 31.823 0.129 0.000 1.101 172 V HN 0.753 nan 8.190 nan 0.000 0.448 173 C N 2.422 121.894 119.300 0.287 0.000 2.351 173 C HA 0.805 5.265 4.460 0.000 0.000 0.326 173 C C -0.058 175.055 174.990 0.206 0.000 1.272 173 C CA -0.256 58.949 59.018 0.311 0.000 1.650 173 C CB 0.493 28.395 27.740 0.270 0.000 2.257 173 C HN 1.009 nan 8.230 nan 0.000 0.505 174 M N 4.656 124.386 119.600 0.217 0.000 2.465 174 M HA 0.860 5.341 4.480 0.000 0.000 0.316 174 M C -1.366 175.003 176.300 0.115 0.000 1.121 174 M CA -0.215 55.093 55.300 0.013 0.000 0.934 174 M CB 1.366 34.023 32.600 0.096 0.000 1.692 174 M HN 0.776 nan 8.290 nan 0.000 0.444 175 F N 0.469 120.464 119.950 0.076 0.000 2.741 175 F HA 0.615 5.142 4.527 0.000 0.000 0.311 175 F C -1.231 174.636 175.800 0.111 0.000 1.149 175 F CA -1.451 56.590 58.000 0.070 0.000 0.930 175 F CB 0.736 39.701 39.000 -0.058 0.000 1.312 175 F HN 0.675 nan 8.300 nan 0.000 0.450 176 R N 1.546 122.282 120.500 0.394 0.000 2.594 176 R HA 0.296 4.636 4.340 0.000 0.000 0.272 176 R C 0.768 177.256 176.300 0.313 0.000 1.074 176 R CA -0.222 56.041 56.100 0.272 0.000 1.105 176 R CB 0.963 31.384 30.300 0.202 0.000 1.008 176 R HN 0.984 nan 8.270 nan 0.000 0.472 177 K N 0.957 121.471 120.400 0.190 0.000 2.209 177 K HA -0.138 4.182 4.320 0.000 0.000 0.204 177 K C -0.268 176.454 176.600 0.204 0.000 1.048 177 K CA 1.394 57.781 56.287 0.166 0.000 0.940 177 K CB 0.093 32.651 32.500 0.096 0.000 0.729 177 K HN 0.558 nan 8.250 nan 0.000 0.451 178 D N 1.214 121.719 120.400 0.175 0.000 2.738 178 D HA 0.031 4.671 4.640 0.000 0.000 0.246 178 D C -0.449 175.931 176.300 0.133 0.000 1.270 178 D CA -0.156 53.922 54.000 0.130 0.000 0.833 178 D CB -0.284 40.558 40.800 0.069 0.000 1.040 178 D HN 0.258 nan 8.370 nan 0.000 0.487 179 H N 2.334 121.473 119.070 0.114 0.000 3.001 179 H HA -0.006 4.550 4.556 0.000 0.000 0.334 179 H C -1.219 174.099 175.328 -0.018 0.000 1.034 179 H CA -0.614 55.461 56.048 0.046 0.000 1.420 179 H CB 1.475 31.257 29.762 0.034 0.000 1.405 179 H HN -0.042 nan 8.280 nan 0.000 0.593 180 P HA -0.120 nan 4.420 nan 0.000 0.219 180 P C 0.815 178.139 177.300 0.039 0.000 1.146 180 P CA 1.624 64.679 63.100 -0.075 0.000 0.808 180 P CB 0.444 32.044 31.700 -0.166 0.000 0.779 181 S N -3.214 112.601 115.700 0.190 0.000 2.617 181 S HA 0.399 4.869 4.470 0.000 0.000 0.278 181 S C 0.870 175.439 174.600 -0.051 0.000 1.082 181 S CA -0.004 58.240 58.200 0.074 0.000 1.228 181 S CB -0.431 62.794 63.200 0.042 0.000 1.130 181 S HN 0.179 nan 8.310 nan 0.000 0.621 182 A N 2.001 124.691 122.820 -0.217 0.000 2.488 182 A HA 0.614 4.934 4.320 0.000 0.000 0.249 182 A C -0.021 177.253 177.584 -0.517 0.000 1.083 182 A CA 0.055 51.622 52.037 -0.783 0.000 0.768 182 A CB 0.152 17.938 19.000 -2.024 0.000 1.017 182 A HN 0.509 nan 8.150 nan 0.000 0.496 183 K N 0.832 121.042 120.400 -0.316 0.000 2.281 183 K HA 0.624 4.944 4.320 0.000 0.000 0.242 183 K C -0.503 176.152 176.600 0.091 0.000 0.971 183 K CA -0.408 55.846 56.287 -0.054 0.000 0.834 183 K CB 2.030 34.514 32.500 -0.026 0.000 1.181 183 K HN 0.571 nan 8.250 nan 0.000 0.435 184 S N 1.805 117.606 115.700 0.169 0.000 2.561 184 S HA 0.527 4.997 4.470 0.000 0.000 0.303 184 S C -2.552 172.103 174.600 0.092 0.000 1.110 184 S CA -1.420 56.882 58.200 0.170 0.000 1.034 184 S CB 0.587 63.909 63.200 0.204 0.000 1.010 184 S HN 0.363 nan 8.310 nan 0.000 0.482 185 P HA 0.293 nan 4.420 nan 0.000 0.279 185 P C -0.569 176.765 177.300 0.057 0.000 1.239 185 P CA -0.503 62.638 63.100 0.068 0.000 0.789 185 P CB 0.451 32.178 31.700 0.046 0.000 0.933 186 M N 2.086 121.723 119.600 0.062 0.000 2.235 186 M HA 0.219 4.699 4.480 0.000 0.000 0.351 186 M C 0.251 176.558 176.300 0.013 0.000 1.178 186 M CA -0.188 55.132 55.300 0.033 0.000 1.143 186 M CB 0.692 33.325 32.600 0.054 0.000 1.530 186 M HN 0.557 nan 8.290 nan 0.000 0.461 187 S N 3.762 119.472 115.700 0.016 0.000 2.617 187 S HA 0.162 4.632 4.470 0.000 0.000 0.269 187 S C 0.681 175.308 174.600 0.045 0.000 1.292 187 S CA -0.945 57.268 58.200 0.020 0.000 1.010 187 S CB 1.198 64.410 63.200 0.021 0.000 0.944 187 S HN 0.834 nan 8.310 nan 0.000 0.536 188 L N 1.510 122.754 121.223 0.035 0.000 2.083 188 L HA -0.027 4.313 4.340 0.000 0.000 0.209 188 L C 2.523 179.476 176.870 0.137 0.000 1.083 188 L CA 1.850 56.735 54.840 0.074 0.000 0.752 188 L CB -1.022 41.058 42.059 0.036 0.000 0.899 188 L HN 0.980 nan 8.230 nan 0.000 0.433 189 K N -0.826 119.623 120.400 0.081 0.000 2.001 189 K HA -0.303 4.017 4.320 0.000 0.000 0.214 189 K C 2.201 178.843 176.600 0.069 0.000 1.050 189 K CA 2.263 58.590 56.287 0.067 0.000 0.934 189 K CB -0.308 32.214 32.500 0.037 0.000 0.718 189 K HN 0.468 nan 8.250 nan 0.000 0.443 190 Q N -0.483 119.348 119.800 0.052 0.000 2.135 190 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 190 Q C 2.039 178.061 176.000 0.038 0.000 0.981 190 Q CA 1.741 57.554 55.803 0.016 0.000 0.856 190 Q CB -0.211 28.511 28.738 -0.027 0.000 0.902 190 Q HN 0.400 nan 8.270 nan 0.000 0.425 191 F N 0.494 120.421 119.950 -0.038 0.000 2.091 191 F HA -0.222 4.306 4.527 0.000 0.000 0.299 191 F C 2.150 178.030 175.800 0.133 0.000 1.103 191 F CA 1.905 59.912 58.000 0.011 0.000 1.228 191 F CB -0.297 38.703 39.000 0.001 0.000 0.984 191 F HN -0.036 nan 8.300 nan 0.000 0.477 192 S N -0.728 115.084 115.700 0.187 0.000 2.561 192 S HA -0.075 4.395 4.470 0.000 0.000 0.225 192 S C 1.632 176.254 174.600 0.038 0.000 0.977 192 S CA 0.759 59.019 58.200 0.098 0.000 0.926 192 S CB -0.262 63.014 63.200 0.126 0.000 0.769 192 S HN 0.499 nan 8.310 nan 0.000 0.533 193 E N 0.164 120.371 120.200 0.011 0.000 2.251 193 E HA 0.207 4.557 4.350 0.000 0.000 0.194 193 E C 0.221 176.793 176.600 -0.047 0.000 0.964 193 E CA 0.007 56.400 56.400 -0.012 0.000 0.868 193 E CB 0.264 29.958 29.700 -0.011 0.000 0.828 193 E HN 0.356 nan 8.360 nan 0.000 0.481 194 L N 1.404 122.560 121.223 -0.112 0.000 2.475 194 L HA 0.145 4.485 4.340 0.000 0.000 0.250 194 L C 0.372 177.109 176.870 -0.222 0.000 1.224 194 L CA 0.138 54.867 54.840 -0.185 0.000 0.821 194 L CB 0.422 42.305 42.059 -0.293 0.000 1.141 194 L HN 0.021 nan 8.230 nan 0.000 0.494 195 E N -0.245 119.830 120.200 -0.209 0.000 2.204 195 E HA 0.330 4.680 4.350 0.000 0.000 0.276 195 E C -1.116 175.320 176.600 -0.274 0.000 0.974 195 E CA -0.578 55.742 56.400 -0.134 0.000 0.815 195 E CB 1.279 30.950 29.700 -0.048 0.000 1.119 195 E HN 0.416 nan 8.360 nan 0.000 0.393 196 H N 0.539 119.556 119.070 -0.088 0.000 2.529 196 H HA 0.327 4.884 4.556 0.000 0.000 0.348 196 H C -0.613 174.699 175.328 -0.026 0.000 1.152 196 H CA -0.901 55.105 56.048 -0.071 0.000 1.202 196 H CB 1.704 31.394 29.762 -0.119 0.000 1.562 196 H HN 0.187 nan 8.280 nan 0.000 0.515 197 V N 1.581 121.560 119.914 0.109 0.000 2.383 197 V HA 0.392 4.512 4.120 0.000 0.000 0.275 197 V C 0.895 177.037 176.094 0.080 0.000 1.036 197 V CA -0.804 61.538 62.300 0.070 0.000 0.889 197 V CB 1.015 32.866 31.823 0.047 0.000 0.985 197 V HN 0.879 nan 8.190 nan 0.000 0.459 198 G N 3.008 111.826 108.800 0.029 0.000 2.389 198 G HA2 0.582 4.542 3.960 0.000 0.000 0.317 198 G HA3 0.582 4.542 3.960 0.000 0.000 0.317 198 G C -0.862 173.983 174.900 -0.091 0.000 1.137 198 G CA -0.532 44.571 45.100 0.004 0.000 0.870 198 G HN 0.618 nan 8.290 nan 0.000 0.496 199 V N 2.731 122.569 119.914 -0.127 0.000 2.357 199 V HA 0.113 4.233 4.120 0.000 0.000 0.284 199 V C 1.207 177.207 176.094 -0.156 0.000 1.018 199 V CA -0.529 61.560 62.300 -0.352 0.000 0.841 199 V CB 1.282 32.491 31.823 -1.023 0.000 0.991 199 V HN 0.588 nan 8.190 nan 0.000 0.437 200 V N 3.789 123.591 119.914 -0.186 0.000 2.295 200 V HA -0.138 3.982 4.120 0.000 0.000 0.246 200 V C 1.806 177.879 176.094 -0.036 0.000 1.049 200 V CA 1.408 63.644 62.300 -0.106 0.000 1.024 200 V CB -0.869 30.867 31.823 -0.145 0.000 0.648 200 V HN 1.345 nan 8.190 nan 0.000 0.447 201 A N 0.048 122.801 122.820 -0.113 0.000 2.415 201 A HA -0.221 4.099 4.320 0.000 0.000 0.292 201 A C 0.149 177.788 177.584 0.092 0.000 1.452 201 A CA 0.438 52.508 52.037 0.055 0.000 0.750 201 A CB -1.744 17.389 19.000 0.221 0.000 1.099 201 A HN 0.520 nan 8.150 nan 0.000 0.391 202 L N 0.973 122.211 121.223 0.024 0.000 2.593 202 L HA 0.108 4.449 4.340 0.000 0.000 0.287 202 L C 1.063 177.971 176.870 0.063 0.000 1.243 202 L CA 1.686 56.545 54.840 0.031 0.000 0.890 202 L CB -0.236 41.827 42.059 0.007 0.000 1.134 202 L HN 0.707 nan 8.230 nan 0.000 0.502 203 N N 1.785 120.510 118.700 0.042 0.000 2.754 203 N HA -0.189 4.551 4.740 0.000 0.000 0.248 203 N C -0.372 175.167 175.510 0.048 0.000 1.093 203 N CA 1.262 54.332 53.050 0.033 0.000 0.699 203 N CB -1.296 37.203 38.487 0.020 0.000 1.016 203 N HN 0.735 nan 8.380 nan 0.000 0.552 204 T N -1.945 112.658 114.554 0.081 0.000 2.906 204 T HA 0.556 4.906 4.350 0.000 0.000 0.295 204 T C 1.572 176.347 174.700 0.125 0.000 1.075 204 T CA -0.048 62.123 62.100 0.118 0.000 1.005 204 T CB 1.736 70.716 68.868 0.186 0.000 1.136 204 T HN 0.115 nan 8.240 nan 0.000 0.498 205 G N 0.175 109.060 108.800 0.140 0.000 2.469 205 G HA2 -0.279 3.681 3.960 0.000 0.000 0.219 205 G HA3 -0.279 3.681 3.960 0.000 0.000 0.219 205 G C 1.194 176.212 174.900 0.197 0.000 1.150 205 G CA 1.546 46.737 45.100 0.151 0.000 0.763 205 G HN 0.910 nan 8.290 nan 0.000 0.561 206 H N 0.520 119.723 119.070 0.222 0.000 2.456 206 H HA 0.043 4.599 4.556 0.000 0.000 0.296 206 H C 2.597 177.994 175.328 0.114 0.000 1.079 206 H CA 1.423 57.626 56.048 0.259 0.000 1.322 206 H CB -0.340 29.671 29.762 0.415 0.000 1.388 206 H HN 0.266 nan 8.280 nan 0.000 0.538 207 G N 0.022 108.922 108.800 0.167 0.000 2.498 207 G HA2 -0.197 3.763 3.960 0.000 0.000 0.219 207 G HA3 -0.197 3.763 3.960 0.000 0.000 0.219 207 G C 1.345 176.222 174.900 -0.039 0.000 1.119 207 G CA 0.612 45.751 45.100 0.065 0.000 0.766 207 G HN 0.399 nan 8.290 nan 0.000 0.552 208 E N 0.203 120.362 120.200 -0.068 0.000 2.371 208 E HA 0.042 4.392 4.350 0.000 0.000 0.194 208 E C 2.669 179.164 176.600 -0.175 0.000 1.012 208 E CA -0.019 56.323 56.400 -0.096 0.000 0.860 208 E CB -0.020 29.641 29.700 -0.065 0.000 0.811 208 E HN 0.317 nan 8.360 nan 0.000 0.502 209 V N 1.697 121.428 119.914 -0.304 0.000 2.255 209 V HA -0.297 3.823 4.120 0.000 0.000 0.247 209 V C 2.233 178.179 176.094 -0.246 0.000 1.051 209 V CA 2.257 64.317 62.300 -0.400 0.000 1.018 209 V CB -0.518 30.879 31.823 -0.710 0.000 0.641 209 V HN 0.209 nan 8.190 nan 0.000 0.445 210 D N 0.312 120.599 120.400 -0.188 0.000 2.126 210 D HA -0.171 4.469 4.640 0.000 0.000 0.190 210 D C 2.169 178.413 176.300 -0.093 0.000 1.001 210 D CA 1.893 55.824 54.000 -0.115 0.000 0.841 210 D CB -0.616 40.132 40.800 -0.087 0.000 0.949 210 D HN 0.359 nan 8.370 nan 0.000 0.446 211 G N 0.082 108.828 108.800 -0.090 0.000 2.440 211 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 211 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 211 G C 1.813 176.670 174.900 -0.071 0.000 1.154 211 G CA 0.893 45.951 45.100 -0.070 0.000 0.767 211 G HN 0.363 nan 8.290 nan 0.000 0.552 212 L N -0.144 121.022 121.223 -0.095 0.000 2.046 212 L HA -0.015 4.325 4.340 0.000 0.000 0.208 212 L C 2.924 179.747 176.870 -0.079 0.000 1.077 212 L CA 0.603 55.387 54.840 -0.093 0.000 0.747 212 L CB -0.397 41.583 42.059 -0.131 0.000 0.896 212 L HN 0.184 nan 8.230 nan 0.000 0.432 213 L N -0.689 120.485 121.223 -0.082 0.000 2.046 213 L HA -0.214 4.126 4.340 0.000 0.000 0.208 213 L C 2.857 179.716 176.870 -0.020 0.000 1.077 213 L CA 1.370 56.188 54.840 -0.036 0.000 0.747 213 L CB -0.596 41.463 42.059 0.001 0.000 0.896 213 L HN 0.221 nan 8.230 nan 0.000 0.432 214 E N 0.505 120.684 120.200 -0.034 0.000 2.031 214 E HA -0.193 4.157 4.350 0.000 0.000 0.193 214 E C 2.266 178.852 176.600 -0.023 0.000 0.994 214 E CA 1.296 57.679 56.400 -0.028 0.000 0.800 214 E CB -0.156 29.523 29.700 -0.036 0.000 0.752 214 E HN 0.455 nan 8.360 nan 0.000 0.447 215 R N -0.356 120.127 120.500 -0.029 0.000 2.193 215 R HA 0.044 4.384 4.340 0.000 0.000 0.229 215 R C 2.304 178.592 176.300 -0.020 0.000 1.110 215 R CA 0.957 57.042 56.100 -0.025 0.000 0.988 215 R CB -0.288 29.994 30.300 -0.029 0.000 0.871 215 R HN 0.338 nan 8.270 nan 0.000 0.458 216 A N 0.223 123.031 122.820 -0.020 0.000 2.278 216 A HA 0.233 4.553 4.320 0.000 0.000 0.212 216 A C 1.339 178.923 177.584 -0.001 0.000 1.213 216 A CA 0.556 52.586 52.037 -0.012 0.000 0.840 216 A CB -0.064 18.925 19.000 -0.017 0.000 0.866 216 A HN 0.399 nan 8.150 nan 0.000 0.489 217 G N -0.366 108.434 108.800 -0.000 0.000 2.179 217 G HA2 -0.251 3.709 3.960 0.000 0.000 0.257 217 G HA3 -0.251 3.709 3.960 0.000 0.000 0.257 217 G C 0.081 174.994 174.900 0.022 0.000 1.010 217 G CA 0.479 45.583 45.100 0.007 0.000 0.736 217 G HN 0.540 nan 8.290 nan 0.000 0.513 218 I N 1.286 121.876 120.570 0.034 0.000 2.291 218 I HA 0.225 4.395 4.170 0.000 0.000 0.292 218 I C 0.985 177.140 176.117 0.062 0.000 1.064 218 I CA -0.540 60.807 61.300 0.077 0.000 1.269 218 I CB 0.716 38.785 38.000 0.115 0.000 1.418 218 I HN 0.319 nan 8.210 nan 0.000 0.485 219 K N 7.731 128.159 120.400 0.047 0.000 2.237 219 K HA 0.557 4.877 4.320 0.000 0.000 0.270 219 K C -0.597 175.978 176.600 -0.042 0.000 1.015 219 K CA -0.530 55.758 56.287 0.002 0.000 0.949 219 K CB 1.288 33.791 32.500 0.004 0.000 0.976 219 K HN 0.541 nan 8.250 nan 0.000 0.472 220 R N 2.186 122.614 120.500 -0.120 0.000 2.533 220 R HA 0.215 4.555 4.340 0.000 0.000 0.288 220 R C -0.925 175.294 176.300 -0.134 0.000 1.039 220 R CA -0.896 55.034 56.100 -0.284 0.000 0.909 220 R CB 1.991 31.912 30.300 -0.632 0.000 1.195 220 R HN 0.653 nan 8.270 nan 0.000 0.438 221 R N 3.428 123.922 120.500 -0.011 0.000 2.351 221 R HA 0.180 4.521 4.340 0.000 0.000 0.321 221 R C -0.097 176.231 176.300 0.048 0.000 1.182 221 R CA -0.181 55.933 56.100 0.024 0.000 1.011 221 R CB 0.374 30.697 30.300 0.038 0.000 1.048 221 R HN 0.223 nan 8.270 nan 0.000 0.490 222 M N 3.762 123.358 119.600 -0.008 0.000 2.821 222 M HA 0.053 4.533 4.480 0.000 0.000 0.305 222 M C 1.332 177.637 176.300 0.008 0.000 1.466 222 M CA 0.075 55.375 55.300 -0.000 0.000 1.526 222 M CB 0.165 32.745 32.600 -0.034 0.000 1.321 222 M HN 0.321 nan 8.290 nan 0.000 0.492 223 R N 2.638 123.153 120.500 0.026 0.000 2.075 223 R HA 0.156 4.496 4.340 0.000 0.000 0.232 223 R C -0.011 176.291 176.300 0.004 0.000 1.126 223 R CA 1.335 57.441 56.100 0.011 0.000 0.963 223 R CB 0.321 30.628 30.300 0.012 0.000 0.858 223 R HN 0.625 nan 8.270 nan 0.000 0.435 224 L N 0.755 121.983 121.223 0.007 0.000 2.436 224 L HA 0.491 4.831 4.340 0.000 0.000 0.268 224 L C -1.566 175.295 176.870 -0.016 0.000 0.974 224 L CA -1.044 53.793 54.840 -0.005 0.000 0.826 224 L CB 2.353 44.411 42.059 -0.002 0.000 1.291 224 L HN -0.149 nan 8.230 nan 0.000 0.406 225 V N 5.076 124.971 119.914 -0.033 0.000 2.448 225 V HA 0.511 4.631 4.120 0.000 0.000 0.295 225 V C -0.140 175.908 176.094 -0.076 0.000 1.025 225 V CA -0.610 61.656 62.300 -0.056 0.000 0.859 225 V CB 1.988 33.778 31.823 -0.056 0.000 0.988 225 V HN 0.545 nan 8.190 nan 0.000 0.431 226 V N 3.383 123.229 119.914 -0.114 0.000 2.864 226 V HA 0.667 4.787 4.120 0.000 0.000 0.314 226 V C -1.974 173.984 176.094 -0.226 0.000 1.073 226 V CA -1.869 60.349 62.300 -0.137 0.000 0.956 226 V CB 2.102 33.853 31.823 -0.119 0.000 1.023 226 V HN 0.578 nan 8.190 nan 0.000 0.435 227 P HA 0.115 nan 4.420 nan 0.000 0.227 227 P C 0.085 176.905 177.300 -0.800 0.000 1.161 227 P CA 1.160 63.955 63.100 -0.508 0.000 0.788 227 P CB 0.211 31.591 31.700 -0.532 0.000 0.822 228 H N -2.897 116.056 119.070 -0.195 0.000 2.943 228 H HA 0.282 4.838 4.556 0.000 0.000 0.323 228 H C 0.121 175.247 175.328 -0.337 0.000 1.296 228 H CA -0.705 55.209 56.048 -0.223 0.000 1.155 228 H CB 0.160 29.898 29.762 -0.041 0.000 1.882 228 H HN -0.216 nan 8.280 nan 0.000 0.553 229 F N 0.161 120.093 119.950 -0.030 0.000 2.743 229 F HA 0.120 4.647 4.527 0.000 0.000 0.297 229 F C 2.442 178.236 175.800 -0.009 0.000 1.131 229 F CA 0.146 58.021 58.000 -0.209 0.000 1.426 229 F CB 0.122 38.791 39.000 -0.552 0.000 1.116 229 F HN 0.411 nan 8.300 nan 0.000 0.583 230 I N 0.364 121.058 120.570 0.206 0.000 2.194 230 I HA -0.353 3.817 4.170 0.000 0.000 0.246 230 I C 2.189 178.392 176.117 0.144 0.000 1.093 230 I CA 1.812 63.228 61.300 0.194 0.000 1.355 230 I CB -0.010 38.069 38.000 0.131 0.000 1.046 230 I HN 0.079 nan 8.210 nan 0.000 0.413 231 A N 0.227 123.095 122.820 0.081 0.000 2.275 231 A HA 0.127 4.447 4.320 0.000 0.000 0.212 231 A C 1.866 179.449 177.584 -0.001 0.000 1.201 231 A CA -0.012 52.038 52.037 0.022 0.000 0.843 231 A CB -0.441 18.567 19.000 0.013 0.000 0.873 231 A HN 0.440 nan 8.150 nan 0.000 0.492 232 I N 0.283 120.909 120.570 0.094 0.000 2.179 232 I HA -0.184 3.986 4.170 0.000 0.000 0.242 232 I C 2.645 178.775 176.117 0.020 0.000 1.088 232 I CA 1.646 63.025 61.300 0.133 0.000 1.357 232 I CB -1.839 36.345 38.000 0.307 0.000 1.051 232 I HN 0.340 nan 8.210 nan 0.000 0.409 233 G N 2.213 110.911 108.800 -0.171 0.000 2.514 233 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 233 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 233 G C -0.470 173.996 174.900 -0.724 0.000 1.198 233 G CA 0.856 45.550 45.100 -0.677 0.000 0.780 233 G HN 0.302 nan 8.290 nan 0.000 0.565 234 P HA -0.031 nan 4.420 nan 0.000 0.215 234 P C 1.931 179.220 177.300 -0.018 0.000 1.153 234 P CA 0.756 63.704 63.100 -0.254 0.000 0.853 234 P CB -0.062 31.547 31.700 -0.152 0.000 0.788 235 I N -1.396 119.153 120.570 -0.036 0.000 2.179 235 I HA -0.226 3.944 4.170 0.000 0.000 0.242 235 I C 2.284 178.436 176.117 0.058 0.000 1.088 235 I CA 1.386 62.699 61.300 0.022 0.000 1.357 235 I CB -0.605 37.405 38.000 0.017 0.000 1.051 235 I HN -0.106 nan 8.210 nan 0.000 0.409 236 L N -0.336 120.930 121.223 0.073 0.000 2.093 236 L HA -0.245 4.095 4.340 0.000 0.000 0.208 236 L C 2.699 179.664 176.870 0.158 0.000 1.085 236 L CA 1.403 56.319 54.840 0.126 0.000 0.755 236 L CB -0.903 41.245 42.059 0.147 0.000 0.904 236 L HN 0.330 nan 8.230 nan 0.000 0.435 237 H N -0.352 118.764 119.070 0.077 0.000 2.422 237 H HA -0.126 4.430 4.556 0.000 0.000 0.298 237 H C 2.039 177.417 175.328 0.084 0.000 1.098 237 H CA 1.767 57.882 56.048 0.111 0.000 1.315 237 H CB 0.235 30.097 29.762 0.167 0.000 1.382 237 H HN 0.120 nan 8.280 nan 0.000 0.523 238 S N -0.838 114.872 115.700 0.016 0.000 2.540 238 S HA 0.112 4.582 4.470 0.000 0.000 0.218 238 S C 0.385 174.962 174.600 -0.037 0.000 0.977 238 S CA 0.330 58.505 58.200 -0.041 0.000 0.918 238 S CB 0.443 63.673 63.200 0.050 0.000 0.806 238 S HN 0.703 nan 8.310 nan 0.000 0.496 239 T N -1.447 113.099 114.554 -0.012 0.000 2.716 239 T HA 0.469 4.819 4.350 0.000 0.000 0.286 239 T C -1.066 173.629 174.700 -0.008 0.000 1.052 239 T CA -0.660 61.433 62.100 -0.011 0.000 1.024 239 T CB 1.243 70.119 68.868 0.013 0.000 1.349 239 T HN -0.252 nan 8.240 nan 0.000 0.525 240 D N 0.315 120.698 120.400 -0.029 0.000 2.424 240 D HA 0.306 4.946 4.640 0.000 0.000 0.220 240 D C 0.007 176.401 176.300 0.157 0.000 1.150 240 D CA -0.218 53.755 54.000 -0.046 0.000 0.831 240 D CB -0.008 40.635 40.800 -0.261 0.000 0.981 240 D HN 0.171 nan 8.370 nan 0.000 0.500 241 L N 1.341 122.622 121.223 0.097 0.000 2.464 241 L HA 0.322 4.663 4.340 0.000 0.000 0.264 241 L C 0.640 177.561 176.870 0.084 0.000 1.199 241 L CA -0.429 54.443 54.840 0.054 0.000 0.818 241 L CB 0.376 42.461 42.059 0.043 0.000 1.102 241 L HN 0.076 nan 8.230 nan 0.000 0.473 242 I N -0.806 119.740 120.570 -0.039 0.000 2.846 242 I HA 0.919 5.089 4.170 0.000 0.000 0.307 242 I C -0.676 175.496 176.117 0.091 0.000 1.053 242 I CA -0.860 60.457 61.300 0.027 0.000 1.050 242 I CB 2.202 40.136 38.000 -0.110 0.000 1.239 242 I HN 0.549 nan 8.210 nan 0.000 0.439 243 A N 2.638 125.598 122.820 0.233 0.000 2.435 243 A HA 0.766 5.086 4.320 0.000 0.000 0.304 243 A C -0.576 177.268 177.584 0.435 0.000 1.064 243 A CA -0.600 51.622 52.037 0.307 0.000 0.727 243 A CB 1.760 20.924 19.000 0.273 0.000 1.284 243 A HN 0.733 nan 8.150 nan 0.000 0.415 244 T N 1.370 116.231 114.554 0.512 0.000 2.749 244 T HA 0.572 4.922 4.350 0.000 0.000 0.287 244 T C -0.764 174.329 174.700 0.655 0.000 0.970 244 T CA -0.159 62.311 62.100 0.617 0.000 0.980 244 T CB 0.652 69.864 68.868 0.573 0.000 0.924 244 T HN 0.653 nan 8.240 nan 0.000 0.456 245 V N 6.134 126.440 119.914 0.652 0.000 2.969 245 V HA 0.408 4.528 4.120 0.000 0.000 0.304 245 V C -2.494 173.682 176.094 0.137 0.000 1.192 245 V CA -2.341 60.251 62.300 0.486 0.000 0.962 245 V CB 2.880 34.972 31.823 0.448 0.000 1.045 245 V HN 0.588 nan 8.190 nan 0.000 0.428 246 P HA 0.037 nan 4.420 nan 0.000 0.267 246 P C 0.578 177.697 177.300 -0.301 0.000 1.200 246 P CA 0.465 63.179 63.100 -0.643 0.000 0.772 246 P CB 0.626 31.693 31.700 -1.054 0.000 0.855 247 Q N 2.923 122.563 119.800 -0.267 0.000 2.181 247 Q HA -0.233 4.107 4.340 0.000 0.000 0.205 247 Q C 2.069 177.948 176.000 -0.202 0.000 0.980 247 Q CA 1.799 57.508 55.803 -0.156 0.000 0.862 247 Q CB -0.716 27.950 28.738 -0.120 0.000 0.905 247 Q HN 0.384 nan 8.270 nan 0.000 0.429 248 R N -1.212 119.083 120.500 -0.342 0.000 2.115 248 R HA 0.014 4.354 4.340 0.000 0.000 0.230 248 R C 2.021 178.196 176.300 -0.209 0.000 1.111 248 R CA 1.531 57.361 56.100 -0.451 0.000 0.976 248 R CB -0.438 29.360 30.300 -0.836 0.000 0.870 248 R HN 0.521 nan 8.270 nan 0.000 0.445 249 F N 0.989 120.731 119.950 -0.347 0.000 2.102 249 F HA -0.169 4.358 4.527 0.000 0.000 0.298 249 F C 2.157 177.903 175.800 -0.090 0.000 1.105 249 F CA 1.489 59.354 58.000 -0.225 0.000 1.239 249 F CB -0.544 38.244 39.000 -0.353 0.000 0.991 249 F HN 0.012 nan 8.300 nan 0.000 0.474 250 A N -0.442 122.319 122.820 -0.099 0.000 1.908 250 A HA -0.180 4.140 4.320 0.000 0.000 0.218 250 A C 2.376 179.877 177.584 -0.138 0.000 1.181 250 A CA 1.820 53.787 52.037 -0.116 0.000 0.627 250 A CB -1.537 17.445 19.000 -0.030 0.000 0.818 250 A HN 0.340 nan 8.150 nan 0.000 0.445 251 V N 0.020 119.871 119.914 -0.106 0.000 2.490 251 V HA -0.179 3.941 4.120 0.000 0.000 0.250 251 V C 2.453 178.510 176.094 -0.062 0.000 1.061 251 V CA 1.860 64.123 62.300 -0.061 0.000 1.064 251 V CB -0.694 31.117 31.823 -0.019 0.000 0.670 251 V HN 0.498 nan 8.190 nan 0.000 0.461 252 R N -1.219 119.223 120.500 -0.097 0.000 2.236 252 R HA 0.011 4.351 4.340 0.000 0.000 0.208 252 R C 1.866 178.093 176.300 -0.121 0.000 1.036 252 R CA 1.369 57.411 56.100 -0.097 0.000 1.001 252 R CB -0.679 29.570 30.300 -0.084 0.000 0.896 252 R HN 0.542 nan 8.270 nan 0.000 0.464 253 C N -0.928 118.274 119.300 -0.163 0.000 2.964 253 C HA 0.200 4.660 4.460 0.000 0.000 0.358 253 C C 2.184 177.210 174.990 0.060 0.000 1.289 253 C CA -0.499 58.525 59.018 0.011 0.000 1.856 253 C CB 0.260 27.919 27.740 -0.134 0.000 2.488 253 C HN 0.446 nan 8.230 nan 0.000 0.604 254 E N 1.295 121.477 120.200 -0.029 0.000 2.035 254 E HA -0.231 4.119 4.350 0.000 0.000 0.204 254 E C 2.073 178.660 176.600 -0.022 0.000 1.025 254 E CA 1.816 58.203 56.400 -0.022 0.000 0.835 254 E CB -0.184 29.486 29.700 -0.050 0.000 0.764 254 E HN 0.442 nan 8.360 nan 0.000 0.457 255 V N 0.876 120.754 119.914 -0.059 0.000 2.323 255 V HA -0.159 3.961 4.120 0.000 0.000 0.244 255 V C -0.732 175.271 176.094 -0.152 0.000 1.041 255 V CA 1.743 63.994 62.300 -0.082 0.000 1.025 255 V CB -1.437 30.339 31.823 -0.079 0.000 0.656 255 V HN 0.199 nan 8.190 nan 0.000 0.451 256 P HA -0.162 nan 4.420 nan 0.000 0.215 256 P C 1.195 178.084 177.300 -0.685 0.000 1.157 256 P CA 1.777 64.559 63.100 -0.529 0.000 0.874 256 P CB -0.099 31.169 31.700 -0.721 0.000 0.790 257 F N -2.553 117.336 119.950 -0.102 0.000 2.664 257 F HA 0.400 4.927 4.527 0.000 0.000 0.303 257 F C 1.334 177.133 175.800 -0.002 0.000 1.092 257 F CA 0.075 58.001 58.000 -0.123 0.000 1.305 257 F CB -0.424 38.539 39.000 -0.062 0.000 1.054 257 F HN -0.116 nan 8.300 nan 0.000 0.565 258 G N 2.104 110.958 108.800 0.091 0.000 2.359 258 G HA2 -0.273 3.687 3.960 0.000 0.000 0.298 258 G HA3 -0.273 3.687 3.960 0.000 0.000 0.298 258 G C -0.373 174.620 174.900 0.155 0.000 1.030 258 G CA -0.029 45.145 45.100 0.123 0.000 1.149 258 G HN 0.340 nan 8.290 nan 0.000 0.512 259 L N -0.420 120.860 121.223 0.095 0.000 2.286 259 L HA 0.923 5.263 4.340 0.000 0.000 0.265 259 L C 0.836 177.662 176.870 -0.072 0.000 1.012 259 L CA -0.632 54.232 54.840 0.041 0.000 0.818 259 L CB 2.273 44.363 42.059 0.052 0.000 1.337 259 L HN 0.425 nan 8.230 nan 0.000 0.438 260 T N -2.942 111.464 114.554 -0.247 0.000 2.864 260 T HA 0.742 5.092 4.350 0.000 0.000 0.289 260 T C -0.422 173.944 174.700 -0.557 0.000 1.082 260 T CA -0.684 61.220 62.100 -0.328 0.000 1.009 260 T CB 1.991 70.691 68.868 -0.280 0.000 1.234 260 T HN 0.734 nan 8.240 nan 0.000 0.526 261 T N -2.225 112.099 114.554 -0.383 0.000 2.916 261 T HA 0.786 5.136 4.350 0.000 0.000 0.292 261 T C -0.549 174.053 174.700 -0.163 0.000 1.064 261 T CA -0.776 61.148 62.100 -0.293 0.000 1.011 261 T CB 1.723 70.525 68.868 -0.109 0.000 1.152 261 T HN 1.005 nan 8.240 nan 0.000 0.510 262 S N 1.238 116.933 115.700 -0.009 0.000 2.548 262 S HA 0.735 5.205 4.470 0.000 0.000 0.286 262 S C -2.982 171.672 174.600 0.090 0.000 1.098 262 S CA -1.556 56.699 58.200 0.093 0.000 0.930 262 S CB 1.287 64.628 63.200 0.236 0.000 1.070 262 S HN 0.667 nan 8.310 nan 0.000 0.480 263 P HA 0.072 nan 4.420 nan 0.000 0.267 263 P C -0.866 176.493 177.300 0.097 0.000 1.201 263 P CA 0.068 63.221 63.100 0.090 0.000 0.775 263 P CB 0.125 31.864 31.700 0.065 0.000 0.854 264 H N 4.173 123.263 119.070 0.033 0.000 2.620 264 H HA 0.139 4.695 4.556 0.000 0.000 0.313 264 H C -1.274 173.998 175.328 -0.092 0.000 1.075 264 H CA -1.758 54.275 56.048 -0.025 0.000 1.397 264 H CB 1.072 30.832 29.762 -0.003 0.000 1.446 264 H HN 0.264 nan 8.280 nan 0.000 0.493 265 P HA 0.007 nan 4.420 nan 0.000 0.226 265 P C 0.160 177.428 177.300 -0.054 0.000 1.153 265 P CA 0.263 63.290 63.100 -0.122 0.000 0.777 265 P CB 0.410 31.992 31.700 -0.196 0.000 0.794 266 A N 0.802 123.667 122.820 0.075 0.000 2.271 266 A HA 0.326 4.646 4.320 0.000 0.000 0.288 266 A C 0.331 177.913 177.584 -0.003 0.000 1.094 266 A CA -0.532 51.512 52.037 0.011 0.000 0.828 266 A CB 0.359 19.330 19.000 -0.047 0.000 1.091 266 A HN -0.066 nan 8.150 nan 0.000 0.493 267 K N 1.292 121.669 120.400 -0.038 0.000 2.758 267 K HA 0.293 4.613 4.320 0.000 0.000 0.250 267 K C -1.030 175.530 176.600 -0.066 0.000 1.268 267 K CA 0.158 56.424 56.287 -0.034 0.000 1.228 267 K CB -0.315 32.172 32.500 -0.021 0.000 1.715 267 K HN 0.497 nan 8.250 nan 0.000 0.334 268 L N 3.336 124.489 121.223 -0.117 0.000 2.367 268 L HA 0.192 4.532 4.340 0.000 0.000 0.275 268 L C -1.563 175.291 176.870 -0.028 0.000 1.129 268 L CA -1.925 52.823 54.840 -0.152 0.000 0.839 268 L CB 0.013 41.862 42.059 -0.349 0.000 1.133 268 L HN 0.214 nan 8.230 nan 0.000 0.453 269 P HA 0.059 nan 4.420 nan 0.000 0.269 269 P C -0.931 176.441 177.300 0.120 0.000 1.209 269 P CA -0.434 62.691 63.100 0.040 0.000 0.776 269 P CB 0.590 32.304 31.700 0.023 0.000 0.876 270 D N 1.137 121.602 120.400 0.109 0.000 2.368 270 D HA 0.170 4.811 4.640 0.000 0.000 0.240 270 D C 0.203 176.581 176.300 0.129 0.000 1.169 270 D CA 0.429 54.507 54.000 0.131 0.000 0.906 270 D CB 0.374 41.226 40.800 0.087 0.000 1.187 270 D HN 0.140 nan 8.370 nan 0.000 0.435 271 I N 1.186 121.842 120.570 0.144 0.000 2.389 271 I HA 0.300 4.470 4.170 0.000 0.000 0.288 271 I C 0.233 176.348 176.117 -0.004 0.000 0.999 271 I CA -1.040 60.322 61.300 0.104 0.000 1.129 271 I CB 0.696 38.812 38.000 0.192 0.000 1.288 271 I HN 0.259 nan 8.210 nan 0.000 0.444 272 A N 7.895 130.697 122.820 -0.029 0.000 2.450 272 A HA 0.527 4.847 4.320 0.000 0.000 0.255 272 A C -0.161 177.310 177.584 -0.188 0.000 1.096 272 A CA -0.110 51.869 52.037 -0.097 0.000 0.778 272 A CB 0.115 19.078 19.000 -0.062 0.000 1.031 272 A HN 0.495 nan 8.150 nan 0.000 0.494 273 I N 3.894 124.247 120.570 -0.361 0.000 2.355 273 I HA 0.256 4.426 4.170 0.000 0.000 0.288 273 I C -0.403 175.446 176.117 -0.447 0.000 0.999 273 I CA -0.491 60.518 61.300 -0.484 0.000 1.163 273 I CB 0.865 38.316 38.000 -0.914 0.000 1.316 273 I HN 0.609 nan 8.210 nan 0.000 0.454 274 N N 5.336 123.884 118.700 -0.254 0.000 2.443 274 N HA 0.474 5.214 4.740 0.000 0.000 0.293 274 N C -0.763 174.603 175.510 -0.240 0.000 1.159 274 N CA -0.685 52.178 53.050 -0.311 0.000 0.904 274 N CB 2.830 41.000 38.487 -0.529 0.000 1.214 274 N HN 0.342 nan 8.380 nan 0.000 0.513 275 L N 1.331 122.404 121.223 -0.249 0.000 2.275 275 L HA 0.536 4.876 4.340 0.000 0.000 0.288 275 L C -1.437 175.395 176.870 -0.062 0.000 1.046 275 L CA -0.149 54.644 54.840 -0.079 0.000 0.805 275 L CB 0.050 42.106 42.059 -0.005 0.000 1.193 275 L HN 0.350 nan 8.230 nan 0.000 0.426 276 F N 4.296 124.358 119.950 0.186 0.000 2.520 276 F HA 0.646 5.173 4.527 0.000 0.000 0.322 276 F C -0.754 175.320 175.800 0.456 0.000 1.103 276 F CA -0.193 57.922 58.000 0.192 0.000 0.926 276 F CB 1.396 40.407 39.000 0.019 0.000 1.154 276 F HN 0.601 nan 8.300 nan 0.000 0.453 277 W N 1.227 122.777 121.300 0.416 0.000 3.083 277 W HA 0.602 5.262 4.660 0.000 0.000 0.333 277 W C -1.602 175.193 176.519 0.460 0.000 1.217 277 W CA -1.344 56.243 57.345 0.403 0.000 1.170 277 W CB 0.484 30.119 29.460 0.291 0.000 1.437 277 W HN 0.546 nan 8.180 nan 0.000 0.557 278 H N 1.683 121.029 119.070 0.460 0.000 2.652 278 H HA 0.433 4.989 4.556 0.000 0.000 0.349 278 H C 1.343 176.761 175.328 0.150 0.000 1.099 278 H CA 0.901 56.958 56.048 0.015 0.000 1.417 278 H CB 2.096 31.871 29.762 0.023 0.000 1.457 278 H HN 0.695 nan 8.280 nan 0.000 0.568 279 A N 4.521 126.958 122.820 -0.638 0.000 1.958 279 A HA -0.264 4.057 4.320 0.000 0.000 0.221 279 A C 2.072 179.713 177.584 0.097 0.000 1.178 279 A CA 2.014 53.938 52.037 -0.187 0.000 0.642 279 A CB -0.465 18.218 19.000 -0.527 0.000 0.816 279 A HN 0.885 nan 8.150 nan 0.000 0.453 280 K N -1.904 118.573 120.400 0.129 0.000 2.211 280 K HA -0.155 4.165 4.320 0.000 0.000 0.204 280 K C 0.698 177.084 176.600 -0.358 0.000 1.047 280 K CA 1.613 57.826 56.287 -0.123 0.000 0.935 280 K CB -0.249 32.074 32.500 -0.296 0.000 0.728 280 K HN 0.749 nan 8.250 nan 0.000 0.452 281 Y N -0.345 120.142 120.300 0.311 0.000 2.507 281 Y HA 0.125 4.675 4.550 0.000 0.000 0.254 281 Y C 1.517 177.598 175.900 0.302 0.000 1.171 281 Y CA -0.522 57.743 58.100 0.274 0.000 1.238 281 Y CB -0.230 38.386 38.460 0.261 0.000 1.148 281 Y HN 0.126 nan 8.280 nan 0.000 0.525 282 N N 1.395 120.388 118.700 0.488 0.000 2.137 282 N HA -0.207 4.533 4.740 0.000 0.000 0.190 282 N C 1.181 176.794 175.510 0.171 0.000 1.017 282 N CA 1.232 54.564 53.050 0.469 0.000 0.859 282 N CB 0.060 38.814 38.487 0.445 0.000 1.002 282 N HN 0.361 nan 8.380 nan 0.000 0.428 283 R N 0.109 120.692 120.500 0.139 0.000 2.577 283 R HA 0.125 4.465 4.340 0.000 0.000 0.344 283 R C -0.880 175.473 176.300 0.088 0.000 1.037 283 R CA -0.330 55.818 56.100 0.079 0.000 1.102 283 R CB 0.366 30.701 30.300 0.060 0.000 1.313 283 R HN 0.178 nan 8.270 nan 0.000 0.561 284 D N 0.820 121.300 120.400 0.134 0.000 2.401 284 D HA 0.025 4.665 4.640 0.000 0.000 0.254 284 D C -1.514 174.842 176.300 0.093 0.000 1.192 284 D CA -1.745 52.347 54.000 0.154 0.000 0.885 284 D CB 1.290 42.259 40.800 0.281 0.000 1.147 284 D HN -0.109 nan 8.370 nan 0.000 0.478 285 P HA -0.033 nan 4.420 nan 0.000 0.218 285 P C 1.331 178.577 177.300 -0.090 0.000 1.149 285 P CA 0.837 63.983 63.100 0.076 0.000 0.817 285 P CB 0.132 31.935 31.700 0.171 0.000 0.785 286 G N 0.053 108.716 108.800 -0.227 0.000 2.421 286 G HA2 -0.295 3.665 3.960 0.000 0.000 0.216 286 G HA3 -0.295 3.665 3.960 0.000 0.000 0.216 286 G C 1.718 176.559 174.900 -0.098 0.000 1.171 286 G CA 0.641 45.339 45.100 -0.670 0.000 0.775 286 G HN 0.266 nan 8.290 nan 0.000 0.543 287 N N 0.418 119.172 118.700 0.091 0.000 2.120 287 N HA -0.065 4.675 4.740 0.000 0.000 0.188 287 N C 2.405 177.859 175.510 -0.094 0.000 1.024 287 N CA 1.197 54.301 53.050 0.090 0.000 0.852 287 N CB -0.256 38.315 38.487 0.139 0.000 1.003 287 N HN 0.312 nan 8.380 nan 0.000 0.424 288 M N -1.071 118.472 119.600 -0.096 0.000 2.080 288 M HA -0.194 4.286 4.480 0.000 0.000 0.260 288 M C 2.128 178.367 176.300 -0.101 0.000 1.068 288 M CA 1.691 56.904 55.300 -0.145 0.000 1.109 288 M CB -0.624 31.936 32.600 -0.065 0.000 1.342 288 M HN 0.285 nan 8.290 nan 0.000 0.405 289 W N 1.281 122.455 121.300 -0.211 0.000 2.335 289 W HA -0.203 4.457 4.660 0.000 0.000 0.311 289 W C 1.982 178.393 176.519 -0.179 0.000 1.213 289 W CA 1.446 58.695 57.345 -0.161 0.000 1.274 289 W CB -0.349 29.020 29.460 -0.151 0.000 1.148 289 W HN 0.077 nan 8.180 nan 0.000 0.498 290 L N 0.767 121.819 121.223 -0.284 0.000 2.046 290 L HA -0.230 4.110 4.340 0.000 0.000 0.208 290 L C 2.750 179.473 176.870 -0.245 0.000 1.077 290 L CA 1.786 56.341 54.840 -0.475 0.000 0.747 290 L CB -0.626 41.167 42.059 -0.443 0.000 0.896 290 L HN 0.030 nan 8.230 nan 0.000 0.432 291 R N -0.863 119.505 120.500 -0.220 0.000 2.083 291 R HA -0.216 4.124 4.340 0.000 0.000 0.237 291 R C 2.198 178.401 176.300 -0.162 0.000 1.137 291 R CA 1.236 57.212 56.100 -0.205 0.000 0.951 291 R CB -0.385 29.647 30.300 -0.447 0.000 0.851 291 R HN 0.422 nan 8.270 nan 0.000 0.434 292 Q N 0.812 120.462 119.800 -0.251 0.000 2.124 292 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 292 Q C 2.130 177.967 176.000 -0.272 0.000 0.977 292 Q CA 1.025 56.693 55.803 -0.224 0.000 0.850 292 Q CB -0.209 28.403 28.738 -0.210 0.000 0.901 292 Q HN 0.389 nan 8.270 nan 0.000 0.429 293 L N -0.598 120.349 121.223 -0.460 0.000 2.046 293 L HA -0.185 4.155 4.340 0.000 0.000 0.208 293 L C 2.068 178.730 176.870 -0.346 0.000 1.077 293 L CA 1.246 55.779 54.840 -0.513 0.000 0.747 293 L CB -0.366 41.202 42.059 -0.818 0.000 0.896 293 L HN 0.179 nan 8.230 nan 0.000 0.432 294 F N -0.811 119.011 119.950 -0.213 0.000 2.134 294 F HA -0.245 4.282 4.527 0.000 0.000 0.299 294 F C 2.410 178.244 175.800 0.056 0.000 1.097 294 F CA 1.484 59.511 58.000 0.046 0.000 1.264 294 F CB -0.536 38.525 39.000 0.101 0.000 1.001 294 F HN -0.165 nan 8.300 nan 0.000 0.479 295 V N -0.175 119.822 119.914 0.140 0.000 2.295 295 V HA -0.300 3.820 4.120 0.000 0.000 0.246 295 V C 2.335 178.433 176.094 0.007 0.000 1.049 295 V CA 2.209 64.562 62.300 0.089 0.000 1.024 295 V CB -0.560 31.278 31.823 0.026 0.000 0.648 295 V HN 0.364 nan 8.190 nan 0.000 0.447 296 E N -0.061 120.079 120.200 -0.100 0.000 2.077 296 E HA -0.209 4.141 4.350 0.000 0.000 0.193 296 E C 2.171 178.634 176.600 -0.228 0.000 0.989 296 E CA 1.393 57.703 56.400 -0.149 0.000 0.800 296 E CB -0.068 29.519 29.700 -0.188 0.000 0.746 296 E HN 0.582 nan 8.360 nan 0.000 0.452 297 L N -1.001 119.970 121.223 -0.419 0.000 2.179 297 L HA -0.011 4.329 4.340 0.000 0.000 0.208 297 L C 1.538 178.004 176.870 -0.674 0.000 1.096 297 L CA 0.769 55.144 54.840 -0.774 0.000 0.779 297 L CB -0.016 41.174 42.059 -1.448 0.000 0.922 297 L HN 0.164 nan 8.230 nan 0.000 0.443 298 F N -2.334 117.669 119.950 0.087 0.000 2.834 298 F HA 0.171 4.698 4.527 0.000 0.000 0.332 298 F C 1.410 177.397 175.800 0.313 0.000 1.056 298 F CA -0.463 57.678 58.000 0.237 0.000 1.178 298 F CB 0.382 39.642 39.000 0.433 0.000 1.037 298 F HN -0.228 nan 8.300 nan 0.000 0.580 299 S N 1.641 117.552 115.700 0.353 0.000 2.533 299 S HA 0.019 4.489 4.470 0.000 0.000 0.282 299 S C 0.891 175.641 174.600 0.249 0.000 1.304 299 S CA -0.199 58.175 58.200 0.289 0.000 1.063 299 S CB 0.463 63.773 63.200 0.183 0.000 0.881 299 S HN 0.229 nan 8.310 nan 0.000 0.493 300 E N 3.863 124.219 120.200 0.260 0.000 2.394 300 E HA 0.155 4.505 4.350 0.000 0.000 0.191 300 E C 1.686 178.393 176.600 0.178 0.000 1.044 300 E CA 0.199 56.717 56.400 0.198 0.000 0.939 300 E CB -0.073 29.745 29.700 0.198 0.000 1.089 300 E HN 0.745 nan 8.360 nan 0.000 0.456 301 A N 2.244 125.182 122.820 0.197 0.000 1.917 301 A HA -0.176 4.144 4.320 0.000 0.000 0.219 301 A C 0.860 178.583 177.584 0.232 0.000 1.182 301 A CA 1.557 53.694 52.037 0.166 0.000 0.633 301 A CB -0.522 18.545 19.000 0.111 0.000 0.819 301 A HN 0.363 nan 8.150 nan 0.000 0.448 302 H N -4.241 114.850 119.070 0.035 0.000 3.239 302 H HA 0.544 5.100 4.556 0.000 0.000 0.320 302 H C 0.015 175.355 175.328 0.022 0.000 1.074 302 H CA 0.059 56.122 56.048 0.026 0.000 1.553 302 H CB -1.231 28.541 29.762 0.017 0.000 1.752 302 H HN 1.269 nan 8.280 nan 0.000 0.513 303 H N 0.000 119.117 119.070 0.079 0.000 2.539 303 H HA 0.000 4.556 4.556 0.000 0.000 0.296 303 H CA 0.000 56.099 56.048 0.084 0.000 1.023 303 H CB 0.000 29.812 29.762 0.083 0.000 1.292 303 H HN 0.000 nan 8.280 nan 0.000 0.496