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 3glb_1_B DATA FIRST_RESID 90 DATA SEQUENCE QTLRIGYVSS LLYGLLPEII YLFRQQNPEI HIELIECGTK DQINALKQGK DATA SEQUENCE IDLGFGRLKI TDPAIRHIVL HKEQLKLAIH KHHHLNQFAA TGVHLSQIID DATA SEQUENCE EPMLLYPVSQ KPNFATFIQS LFTELGLVPS KLTEIREIQL ALGLVAAGEG DATA SEQUENCE VCIVPASAMD IGVKNLLYIP ILDDDAYSPI SLAVRNMDHS NYIPKILACV DATA SEQUENCE QEVFATHHIR PL 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 90 Q HA 0.000 nan 4.340 nan 0.000 0.214 90 Q C 0.000 176.053 176.000 0.088 0.000 1.003 90 Q CA 0.000 55.850 55.803 0.078 0.000 1.022 90 Q CB 0.000 28.803 28.738 0.109 0.000 1.108 91 T N 2.070 116.667 114.554 0.072 0.000 2.893 91 T HA 0.385 4.736 4.350 0.001 0.000 0.324 91 T C -0.463 174.252 174.700 0.025 0.000 1.082 91 T CA -0.399 61.759 62.100 0.096 0.000 0.983 91 T CB 0.232 69.154 68.868 0.091 0.000 1.005 91 T HN 0.277 nan 8.240 nan 0.000 0.475 92 L N 4.756 125.975 121.223 -0.007 0.000 2.290 92 L HA 0.457 4.798 4.340 0.001 0.000 0.284 92 L C 0.098 176.907 176.870 -0.100 0.000 1.078 92 L CA 0.016 54.772 54.840 -0.140 0.000 0.815 92 L CB 0.230 42.184 42.059 -0.175 0.000 1.162 92 L HN 0.449 nan 8.230 nan 0.000 0.435 93 R N 6.409 126.839 120.500 -0.117 0.000 2.338 93 R HA 0.601 4.941 4.340 0.001 0.000 0.317 93 R C -1.090 175.174 176.300 -0.060 0.000 0.968 93 R CA -0.608 55.458 56.100 -0.057 0.000 0.849 93 R CB 1.459 31.742 30.300 -0.029 0.000 1.128 93 R HN 0.596 nan 8.270 nan 0.000 0.448 94 I N 1.464 122.033 120.570 -0.001 0.000 2.436 94 I HA 0.323 4.493 4.170 0.001 0.000 0.289 94 I C 0.476 176.685 176.117 0.154 0.000 1.010 94 I CA -0.737 60.600 61.300 0.061 0.000 1.098 94 I CB 2.253 40.303 38.000 0.084 0.000 1.266 94 I HN 0.659 nan 8.210 nan 0.000 0.434 95 G N 5.455 114.338 108.800 0.138 0.000 2.377 95 G HA2 0.567 4.527 3.960 0.001 0.000 0.299 95 G HA3 0.567 4.527 3.960 0.001 0.000 0.299 95 G C -1.349 173.708 174.900 0.263 0.000 1.150 95 G CA -0.145 45.028 45.100 0.122 0.000 0.847 95 G HN 0.639 nan 8.290 nan 0.000 0.501 96 Y N -0.566 119.783 120.300 0.082 0.000 2.597 96 Y HA 0.695 5.246 4.550 0.001 0.000 0.340 96 Y C -0.976 174.951 175.900 0.046 0.000 1.097 96 Y CA -1.628 56.527 58.100 0.090 0.000 1.037 96 Y CB 1.091 39.564 38.460 0.022 0.000 1.305 96 Y HN 0.461 nan 8.280 nan 0.000 0.463 97 V N 2.220 122.212 119.914 0.131 0.000 2.612 97 V HA 0.252 4.372 4.120 0.001 0.000 0.301 97 V C 1.090 177.293 176.094 0.182 0.000 1.046 97 V CA 0.010 62.333 62.300 0.040 0.000 0.946 97 V CB 1.358 33.206 31.823 0.042 0.000 1.003 97 V HN 1.090 nan 8.190 nan 0.000 0.459 98 S N 2.624 118.395 115.700 0.120 0.000 2.370 98 S HA -0.213 4.257 4.470 0.001 0.000 0.226 98 S C 2.018 176.714 174.600 0.160 0.000 1.033 98 S CA 1.718 60.027 58.200 0.182 0.000 1.011 98 S CB -0.713 62.566 63.200 0.131 0.000 0.852 98 S HN 1.097 nan 8.310 nan 0.000 0.457 99 S N 2.759 118.571 115.700 0.187 0.000 2.400 99 S HA -0.021 4.450 4.470 0.001 0.000 0.232 99 S C 1.876 176.593 174.600 0.195 0.000 1.025 99 S CA 1.292 59.649 58.200 0.262 0.000 0.993 99 S CB -1.094 62.172 63.200 0.110 0.000 0.808 99 S HN 0.575 nan 8.310 nan 0.000 0.478 100 L N 0.654 121.930 121.223 0.089 0.000 2.191 100 L HA 0.002 4.342 4.340 0.001 0.000 0.212 100 L C 2.354 179.172 176.870 -0.086 0.000 1.103 100 L CA 0.872 55.718 54.840 0.010 0.000 0.769 100 L CB -0.703 41.363 42.059 0.010 0.000 0.908 100 L HN 0.335 nan 8.230 nan 0.000 0.438 101 L N -1.475 119.652 121.223 -0.159 0.000 2.353 101 L HA -0.206 4.134 4.340 0.001 0.000 0.220 101 L C 1.844 178.505 176.870 -0.350 0.000 1.133 101 L CA 1.002 55.643 54.840 -0.332 0.000 0.798 101 L CB -0.423 41.372 42.059 -0.441 0.000 0.922 101 L HN 0.269 nan 8.230 nan 0.000 0.445 102 Y N -0.718 119.531 120.300 -0.085 0.000 2.482 102 Y HA 0.166 4.716 4.550 0.000 0.000 0.270 102 Y C 1.791 177.627 175.900 -0.108 0.000 1.152 102 Y CA 0.140 58.187 58.100 -0.088 0.000 1.292 102 Y CB -0.197 38.215 38.460 -0.080 0.000 1.070 102 Y HN 0.027 nan 8.280 nan 0.000 0.528 103 G N -0.575 108.222 108.800 -0.005 0.000 3.227 103 G HA2 0.231 4.191 3.960 0.001 0.000 0.171 103 G HA3 0.231 4.191 3.960 0.001 0.000 0.171 103 G C 0.694 175.515 174.900 -0.131 0.000 1.463 103 G CA -0.378 44.675 45.100 -0.077 0.000 1.016 103 G HN 0.121 nan 8.290 nan 0.000 0.594 104 L N 0.031 121.159 121.223 -0.158 0.000 2.513 104 L HA 0.211 4.552 4.340 0.001 0.000 0.222 104 L C 2.514 179.297 176.870 -0.144 0.000 1.096 104 L CA -0.113 54.621 54.840 -0.177 0.000 0.857 104 L CB -0.027 41.921 42.059 -0.184 0.000 1.026 104 L HN 0.288 nan 8.230 nan 0.000 0.469 105 L N 1.684 122.796 121.223 -0.186 0.000 1.997 105 L HA -0.146 4.194 4.340 0.001 0.000 0.216 105 L C -0.476 176.239 176.870 -0.258 0.000 1.074 105 L CA 2.427 57.084 54.840 -0.304 0.000 0.763 105 L CB -1.410 40.386 42.059 -0.437 0.000 0.890 105 L HN 0.081 nan 8.230 nan 0.000 0.434 106 P HA -0.193 nan 4.420 nan 0.000 0.216 106 P C 1.431 178.697 177.300 -0.057 0.000 1.153 106 P CA 1.668 64.673 63.100 -0.158 0.000 0.858 106 P CB -0.067 31.539 31.700 -0.157 0.000 0.789 107 E N -0.668 119.495 120.200 -0.061 0.000 2.097 107 E HA -0.185 4.166 4.350 0.001 0.000 0.196 107 E C 2.020 178.658 176.600 0.063 0.000 1.000 107 E CA 1.045 57.444 56.400 -0.001 0.000 0.804 107 E CB -0.597 29.092 29.700 -0.019 0.000 0.740 107 E HN 0.258 nan 8.360 nan 0.000 0.454 108 I N 0.935 121.503 120.570 -0.002 0.000 2.163 108 I HA -0.285 3.885 4.170 0.001 0.000 0.243 108 I C 2.237 178.385 176.117 0.053 0.000 1.085 108 I CA 0.717 62.024 61.300 0.011 0.000 1.347 108 I CB -0.254 37.697 38.000 -0.082 0.000 1.044 108 I HN 0.148 nan 8.210 nan 0.000 0.408 109 I N 0.085 120.648 120.570 -0.012 0.000 2.202 109 I HA -0.317 3.853 4.170 0.001 0.000 0.242 109 I C 2.569 178.761 176.117 0.124 0.000 1.091 109 I CA 1.802 63.116 61.300 0.023 0.000 1.368 109 I CB -1.506 36.449 38.000 -0.075 0.000 1.058 109 I HN 0.257 nan 8.210 nan 0.000 0.410 110 Y N 1.380 121.676 120.300 -0.006 0.000 2.151 110 Y HA -0.303 4.247 4.550 0.001 0.000 0.284 110 Y C 2.609 178.530 175.900 0.035 0.000 1.166 110 Y CA 1.725 59.828 58.100 0.004 0.000 1.163 110 Y CB -0.172 38.278 38.460 -0.016 0.000 0.974 110 Y HN 0.090 nan 8.280 nan 0.000 0.511 111 L N -0.460 120.935 121.223 0.288 0.000 1.994 111 L HA -0.190 4.151 4.340 0.001 0.000 0.208 111 L C 2.230 179.174 176.870 0.123 0.000 1.071 111 L CA 1.966 56.929 54.840 0.206 0.000 0.745 111 L CB -1.350 40.821 42.059 0.185 0.000 0.892 111 L HN 0.355 nan 8.230 nan 0.000 0.431 112 F N 0.490 120.447 119.950 0.012 0.000 2.120 112 F HA -0.292 4.236 4.527 0.001 0.000 0.300 112 F C 2.767 178.541 175.800 -0.043 0.000 1.095 112 F CA 2.197 60.195 58.000 -0.004 0.000 1.249 112 F CB -0.285 38.718 39.000 0.006 0.000 0.995 112 F HN 0.112 nan 8.300 nan 0.000 0.480 113 R N -0.219 120.294 120.500 0.022 0.000 2.092 113 R HA -0.158 4.182 4.340 0.001 0.000 0.231 113 R C 2.253 178.420 176.300 -0.221 0.000 1.119 113 R CA 1.466 57.490 56.100 -0.127 0.000 0.970 113 R CB -0.178 30.040 30.300 -0.136 0.000 0.864 113 R HN 0.314 nan 8.270 nan 0.000 0.440 114 Q N 0.358 120.024 119.800 -0.222 0.000 2.079 114 Q HA -0.158 4.182 4.340 0.001 0.000 0.200 114 Q C 2.025 177.940 176.000 -0.141 0.000 0.974 114 Q CA 1.546 57.240 55.803 -0.182 0.000 0.840 114 Q CB -0.103 28.564 28.738 -0.118 0.000 0.898 114 Q HN 0.548 nan 8.270 nan 0.000 0.430 115 Q N 0.323 120.034 119.800 -0.147 0.000 2.172 115 Q HA -0.001 4.339 4.340 0.001 0.000 0.200 115 Q C 0.130 175.997 176.000 -0.221 0.000 0.964 115 Q CA 0.526 56.241 55.803 -0.148 0.000 0.855 115 Q CB 0.288 28.957 28.738 -0.114 0.000 0.918 115 Q HN 0.290 nan 8.270 nan 0.000 0.444 116 N N 1.083 119.562 118.700 -0.368 0.000 2.976 116 N HA 0.132 4.873 4.740 0.001 0.000 0.255 116 N C -2.192 173.157 175.510 -0.268 0.000 1.312 116 N CA -0.994 51.826 53.050 -0.384 0.000 0.897 116 N CB 1.268 39.325 38.487 -0.716 0.000 1.184 116 N HN 0.127 nan 8.380 nan 0.000 0.497 117 P HA -0.126 nan 4.420 nan 0.000 0.221 117 P C 1.160 178.421 177.300 -0.066 0.000 1.150 117 P CA 1.119 64.152 63.100 -0.110 0.000 0.800 117 P CB 0.451 32.100 31.700 -0.085 0.000 0.787 118 E N 0.730 120.894 120.200 -0.060 0.000 2.418 118 E HA -0.076 4.274 4.350 0.001 0.000 0.197 118 E C 0.658 177.263 176.600 0.009 0.000 1.026 118 E CA 0.316 56.703 56.400 -0.021 0.000 0.862 118 E CB -0.704 28.984 29.700 -0.019 0.000 0.799 118 E HN 0.331 nan 8.360 nan 0.000 0.518 119 I N 2.381 122.947 120.570 -0.007 0.000 2.315 119 I HA 0.139 4.309 4.170 0.001 0.000 0.291 119 I C 0.081 176.252 176.117 0.091 0.000 1.006 119 I CA -0.835 60.499 61.300 0.057 0.000 1.265 119 I CB 0.566 38.611 38.000 0.076 0.000 1.387 119 I HN 0.002 nan 8.210 nan 0.000 0.475 120 H N 6.943 126.028 119.070 0.025 0.000 2.562 120 H HA 0.574 5.130 4.556 0.001 0.000 0.352 120 H C -0.829 174.520 175.328 0.035 0.000 1.125 120 H CA 0.101 56.161 56.048 0.020 0.000 1.379 120 H CB 0.924 30.689 29.762 0.006 0.000 1.464 120 H HN 0.416 nan 8.280 nan 0.000 0.563 121 I N 3.635 123.951 120.570 -0.422 0.000 2.545 121 I HA 0.257 4.428 4.170 0.001 0.000 0.292 121 I C -0.596 175.380 176.117 -0.235 0.000 1.040 121 I CA -0.648 60.528 61.300 -0.206 0.000 1.068 121 I CB 2.069 40.002 38.000 -0.112 0.000 1.251 121 I HN 0.563 nan 8.210 nan 0.000 0.424 122 E N 6.280 126.440 120.200 -0.068 0.000 2.187 122 E HA 0.567 4.918 4.350 0.001 0.000 0.268 122 E C -1.326 175.280 176.600 0.011 0.000 0.896 122 E CA -0.740 55.652 56.400 -0.012 0.000 0.766 122 E CB 2.806 32.534 29.700 0.047 0.000 1.142 122 E HN 0.397 nan 8.360 nan 0.000 0.408 123 L N 4.369 125.613 121.223 0.036 0.000 2.295 123 L HA 0.577 4.917 4.340 0.001 0.000 0.285 123 L C -0.386 176.623 176.870 0.232 0.000 1.035 123 L CA -0.633 54.286 54.840 0.132 0.000 0.806 123 L CB 0.947 43.023 42.059 0.028 0.000 1.214 123 L HN 0.408 nan 8.230 nan 0.000 0.426 124 I N 2.193 122.920 120.570 0.263 0.000 2.499 124 I HA 0.242 4.412 4.170 0.001 0.000 0.288 124 I C -0.069 175.913 176.117 -0.225 0.000 1.048 124 I CA -0.561 60.785 61.300 0.077 0.000 1.062 124 I CB 2.345 40.355 38.000 0.015 0.000 1.238 124 I HN 0.614 nan 8.210 nan 0.000 0.426 125 E N 4.971 124.923 120.200 -0.413 0.000 2.384 125 E HA 0.243 4.593 4.350 0.001 0.000 0.266 125 E C -1.315 175.066 176.600 -0.363 0.000 1.012 125 E CA 0.028 55.994 56.400 -0.725 0.000 0.901 125 E CB 1.127 30.582 29.700 -0.409 0.000 0.967 125 E HN 0.703 nan 8.360 nan 0.000 0.435 126 C N 4.346 123.446 119.300 -0.334 0.000 3.097 126 C HA 0.442 4.903 4.460 0.001 0.000 0.422 126 C C 0.322 175.250 174.990 -0.104 0.000 0.999 126 C CA -0.096 58.827 59.018 -0.158 0.000 1.235 126 C CB -0.249 27.423 27.740 -0.114 0.000 1.615 126 C HN 0.921 nan 8.230 nan 0.000 0.553 127 G N 4.181 112.946 108.800 -0.058 0.000 2.690 127 G HA2 0.356 4.316 3.960 0.001 0.000 0.239 127 G HA3 0.356 4.316 3.960 0.001 0.000 0.239 127 G C 0.951 175.853 174.900 0.003 0.000 1.233 127 G CA 0.666 45.755 45.100 -0.018 0.000 0.847 127 G HN 0.968 nan 8.290 nan 0.000 0.588 128 T N 0.509 115.078 114.554 0.026 0.000 2.867 128 T HA -0.128 4.222 4.350 0.001 0.000 0.268 128 T C 2.314 177.047 174.700 0.054 0.000 1.057 128 T CA 1.518 63.648 62.100 0.050 0.000 1.136 128 T CB -0.087 68.819 68.868 0.062 0.000 0.874 128 T HN 0.476 nan 8.240 nan 0.000 0.466 129 K N 1.765 122.190 120.400 0.042 0.000 2.031 129 K HA -0.078 4.242 4.320 0.001 0.000 0.205 129 K C 1.800 178.414 176.600 0.023 0.000 1.049 129 K CA 1.385 57.695 56.287 0.039 0.000 0.939 129 K CB -0.588 31.932 32.500 0.033 0.000 0.717 129 K HN 0.122 nan 8.250 nan 0.000 0.438 130 D N 0.567 120.974 120.400 0.011 0.000 2.263 130 D HA -0.144 4.496 4.640 0.001 0.000 0.208 130 D C 1.794 178.090 176.300 -0.006 0.000 0.971 130 D CA 0.853 54.853 54.000 -0.000 0.000 0.867 130 D CB 0.059 40.853 40.800 -0.010 0.000 0.929 130 D HN 0.441 nan 8.370 nan 0.000 0.492 131 Q N -0.075 119.723 119.800 -0.003 0.000 2.124 131 Q HA -0.106 4.235 4.340 0.001 0.000 0.202 131 Q C 2.211 178.200 176.000 -0.019 0.000 0.977 131 Q CA 0.546 56.342 55.803 -0.012 0.000 0.850 131 Q CB 0.157 28.891 28.738 -0.006 0.000 0.901 131 Q HN 0.283 nan 8.270 nan 0.000 0.429 132 I N 1.346 121.914 120.570 -0.004 0.000 2.163 132 I HA -0.289 3.881 4.170 0.001 0.000 0.243 132 I C 1.785 177.894 176.117 -0.014 0.000 1.085 132 I CA 1.507 62.801 61.300 -0.010 0.000 1.347 132 I CB -1.211 36.800 38.000 0.019 0.000 1.044 132 I HN 0.327 nan 8.210 nan 0.000 0.408 133 N N 0.697 119.393 118.700 -0.007 0.000 2.216 133 N HA -0.067 4.673 4.740 0.001 0.000 0.183 133 N C 1.925 177.427 175.510 -0.012 0.000 1.017 133 N CA 1.219 54.265 53.050 -0.007 0.000 0.861 133 N CB 0.136 38.621 38.487 -0.003 0.000 0.986 133 N HN 0.303 nan 8.380 nan 0.000 0.428 134 A N 1.816 124.627 122.820 -0.015 0.000 1.902 134 A HA -0.075 4.246 4.320 0.001 0.000 0.217 134 A C 2.289 179.861 177.584 -0.021 0.000 1.181 134 A CA 0.884 52.910 52.037 -0.017 0.000 0.623 134 A CB -0.698 18.290 19.000 -0.020 0.000 0.818 134 A HN 0.131 nan 8.150 nan 0.000 0.443 135 L N -0.671 120.535 121.223 -0.029 0.000 1.989 135 L HA -0.245 4.095 4.340 0.001 0.000 0.211 135 L C 2.622 179.476 176.870 -0.027 0.000 1.071 135 L CA 2.008 56.827 54.840 -0.035 0.000 0.749 135 L CB -0.443 41.583 42.059 -0.055 0.000 0.890 135 L HN 0.339 nan 8.230 nan 0.000 0.431 136 K N -0.430 119.955 120.400 -0.025 0.000 2.103 136 K HA -0.241 4.080 4.320 0.001 0.000 0.207 136 K C 2.102 178.693 176.600 -0.014 0.000 1.048 136 K CA 1.496 57.771 56.287 -0.020 0.000 0.930 136 K CB -0.148 32.342 32.500 -0.016 0.000 0.716 136 K HN 0.400 nan 8.250 nan 0.000 0.444 137 Q N -0.860 118.933 119.800 -0.012 0.000 2.378 137 Q HA -0.006 4.335 4.340 0.001 0.000 0.205 137 Q C 0.932 176.928 176.000 -0.007 0.000 0.954 137 Q CA 0.712 56.510 55.803 -0.008 0.000 0.901 137 Q CB 0.450 29.183 28.738 -0.007 0.000 0.981 137 Q HN 0.565 nan 8.270 nan 0.000 0.483 138 G N 1.443 110.238 108.800 -0.008 0.000 2.143 138 G HA2 -0.331 3.630 3.960 0.001 0.000 0.248 138 G HA3 -0.331 3.630 3.960 0.001 0.000 0.248 138 G C 0.685 175.581 174.900 -0.007 0.000 0.991 138 G CA 0.659 45.757 45.100 -0.004 0.000 0.689 138 G HN 0.303 nan 8.290 nan 0.000 0.522 139 K N -0.055 120.339 120.400 -0.010 0.000 2.148 139 K HA 0.138 4.459 4.320 0.001 0.000 0.204 139 K C 1.432 178.024 176.600 -0.014 0.000 1.050 139 K CA 1.438 57.719 56.287 -0.010 0.000 0.942 139 K CB -0.130 32.364 32.500 -0.010 0.000 0.724 139 K HN 0.863 nan 8.250 nan 0.000 0.446 140 I N -3.515 117.042 120.570 -0.022 0.000 2.934 140 I HA 0.288 4.459 4.170 0.001 0.000 0.306 140 I C -0.511 175.579 176.117 -0.045 0.000 1.110 140 I CA -0.948 60.332 61.300 -0.033 0.000 1.019 140 I CB 2.145 40.129 38.000 -0.026 0.000 1.227 140 I HN -0.256 nan 8.210 nan 0.000 0.434 141 D N 2.759 123.109 120.400 -0.083 0.000 2.379 141 D HA 0.326 4.966 4.640 0.001 0.000 0.218 141 D C 0.197 176.456 176.300 -0.068 0.000 1.006 141 D CA 1.004 54.949 54.000 -0.091 0.000 0.893 141 D CB 0.975 41.594 40.800 -0.301 0.000 1.019 141 D HN 0.366 nan 8.370 nan 0.000 0.503 142 L N 0.124 121.278 121.223 -0.115 0.000 2.381 142 L HA 0.625 4.965 4.340 0.001 0.000 0.268 142 L C 0.114 176.898 176.870 -0.144 0.000 0.997 142 L CA -0.974 53.775 54.840 -0.153 0.000 0.818 142 L CB 2.669 44.609 42.059 -0.198 0.000 1.310 142 L HN -0.184 nan 8.230 nan 0.000 0.416 143 G N 1.218 109.883 108.800 -0.224 0.000 2.544 143 G HA2 0.662 4.622 3.960 0.001 0.000 0.313 143 G HA3 0.662 4.622 3.960 0.001 0.000 0.313 143 G C -1.493 173.253 174.900 -0.256 0.000 1.316 143 G CA -0.220 44.795 45.100 -0.142 0.000 0.944 143 G HN 0.260 nan 8.290 nan 0.000 0.489 144 F N 2.289 122.258 119.950 0.032 0.000 2.332 144 F HA 0.627 5.155 4.527 0.001 0.000 0.368 144 F C 0.862 176.697 175.800 0.058 0.000 1.110 144 F CA -0.217 57.813 58.000 0.049 0.000 1.087 144 F CB 2.108 41.144 39.000 0.060 0.000 1.235 144 F HN 0.643 nan 8.300 nan 0.000 0.470 145 G N 2.230 111.143 108.800 0.190 0.000 3.015 145 G HA2 0.555 4.516 3.960 0.001 0.000 0.281 145 G HA3 0.555 4.516 3.960 0.001 0.000 0.281 145 G C -0.050 174.909 174.900 0.098 0.000 1.386 145 G CA -0.838 44.339 45.100 0.128 0.000 0.959 145 G HN 0.480 nan 8.290 nan 0.000 0.522 146 R N -0.926 119.594 120.500 0.034 0.000 2.596 146 R HA 0.352 4.693 4.340 0.001 0.000 0.369 146 R C -0.331 175.890 176.300 -0.132 0.000 1.042 146 R CA -0.029 56.053 56.100 -0.030 0.000 1.120 146 R CB 0.300 30.561 30.300 -0.064 0.000 1.353 146 R HN 0.222 nan 8.270 nan 0.000 0.564 147 L N 0.084 121.261 121.223 -0.076 0.000 2.376 147 L HA 0.455 4.795 4.340 0.001 0.000 0.258 147 L C -0.313 176.449 176.870 -0.180 0.000 1.013 147 L CA -0.942 53.826 54.840 -0.120 0.000 0.822 147 L CB 2.595 44.623 42.059 -0.051 0.000 1.388 147 L HN -0.160 nan 8.230 nan 0.000 0.413 148 K N 2.681 122.924 120.400 -0.262 0.000 2.457 148 K HA 0.456 4.776 4.320 0.001 0.000 0.226 148 K C -0.786 175.535 176.600 -0.464 0.000 1.114 148 K CA -0.353 55.549 56.287 -0.642 0.000 1.089 148 K CB 0.154 32.460 32.500 -0.322 0.000 1.739 148 K HN 0.483 nan 8.250 nan 0.000 0.473 149 I N 3.716 124.096 120.570 -0.318 0.000 2.347 149 I HA -0.021 4.150 4.170 0.001 0.000 0.294 149 I C 0.901 177.112 176.117 0.156 0.000 1.090 149 I CA -0.225 61.084 61.300 0.015 0.000 1.314 149 I CB 0.679 38.742 38.000 0.105 0.000 1.423 149 I HN 0.421 nan 8.210 nan 0.000 0.503 150 T N 1.954 116.557 114.554 0.081 0.000 2.930 150 T HA 0.214 4.565 4.350 0.001 0.000 0.306 150 T C -0.332 174.428 174.700 0.101 0.000 1.045 150 T CA -0.570 61.602 62.100 0.120 0.000 1.134 150 T CB 1.688 70.595 68.868 0.066 0.000 0.961 150 T HN 0.600 nan 8.240 nan 0.000 0.545 151 D N 2.392 122.846 120.400 0.090 0.000 2.812 151 D HA 0.231 4.871 4.640 0.001 0.000 0.210 151 D C -2.277 174.040 176.300 0.030 0.000 1.260 151 D CA -1.476 52.554 54.000 0.050 0.000 0.817 151 D CB 2.336 43.162 40.800 0.044 0.000 1.694 151 D HN 0.203 nan 8.370 nan 0.000 0.530 152 P HA -0.106 nan 4.420 nan 0.000 0.217 152 P C 0.941 178.239 177.300 -0.003 0.000 1.151 152 P CA 1.429 64.534 63.100 0.010 0.000 0.849 152 P CB 0.268 31.972 31.700 0.006 0.000 0.787 153 A N -1.834 120.980 122.820 -0.010 0.000 2.169 153 A HA 0.061 4.382 4.320 0.001 0.000 0.212 153 A C 0.884 178.441 177.584 -0.045 0.000 1.153 153 A CA 0.696 52.718 52.037 -0.026 0.000 0.756 153 A CB -0.350 18.636 19.000 -0.024 0.000 0.813 153 A HN 0.051 nan 8.150 nan 0.000 0.471 154 I N -0.415 120.126 120.570 -0.049 0.000 2.465 154 I HA 0.386 4.557 4.170 0.001 0.000 0.291 154 I C -0.052 175.993 176.117 -0.119 0.000 1.014 154 I CA -0.528 60.707 61.300 -0.110 0.000 1.093 154 I CB 1.558 39.467 38.000 -0.150 0.000 1.267 154 I HN 0.177 nan 8.210 nan 0.000 0.431 155 R N 4.927 125.336 120.500 -0.151 0.000 2.294 155 R HA 0.362 4.702 4.340 0.001 0.000 0.319 155 R C -0.784 175.403 176.300 -0.190 0.000 0.984 155 R CA -0.455 55.584 56.100 -0.102 0.000 0.861 155 R CB 0.733 30.998 30.300 -0.057 0.000 1.104 155 R HN 0.522 nan 8.270 nan 0.000 0.451 156 H N 5.980 125.043 119.070 -0.013 0.000 2.556 156 H HA 0.243 4.799 4.556 0.001 0.000 0.310 156 H C -0.250 175.072 175.328 -0.010 0.000 1.057 156 H CA -0.317 55.722 56.048 -0.014 0.000 1.264 156 H CB 1.017 30.782 29.762 0.005 0.000 1.404 156 H HN 0.481 nan 8.280 nan 0.000 0.462 157 I N 4.644 125.254 120.570 0.067 0.000 2.337 157 I HA 0.078 4.248 4.170 0.001 0.000 0.285 157 I C 0.288 176.443 176.117 0.064 0.000 1.041 157 I CA -0.723 60.602 61.300 0.042 0.000 1.199 157 I CB 1.111 39.104 38.000 -0.011 0.000 1.370 157 I HN 0.134 nan 8.210 nan 0.000 0.470 158 V N 7.331 127.295 119.914 0.083 0.000 2.485 158 V HA 0.030 4.151 4.120 0.001 0.000 0.287 158 V C 1.209 177.365 176.094 0.103 0.000 1.022 158 V CA 0.250 62.609 62.300 0.100 0.000 1.067 158 V CB 0.973 32.850 31.823 0.090 0.000 0.967 158 V HN 0.693 nan 8.190 nan 0.000 0.479 159 L N 3.696 125.012 121.223 0.154 0.000 2.253 159 L HA 0.292 4.633 4.340 0.001 0.000 0.205 159 L C 0.825 177.919 176.870 0.372 0.000 1.078 159 L CA 0.644 55.601 54.840 0.194 0.000 0.805 159 L CB 0.075 42.245 42.059 0.185 0.000 0.963 159 L HN 0.686 nan 8.230 nan 0.000 0.459 160 H N 0.588 119.801 119.070 0.239 0.000 3.087 160 H HA 0.291 4.847 4.556 0.001 0.000 0.348 160 H C -1.338 174.069 175.328 0.131 0.000 1.092 160 H CA -0.653 55.524 56.048 0.214 0.000 1.285 160 H CB 1.628 31.547 29.762 0.262 0.000 1.875 160 H HN -0.040 nan 8.280 nan 0.000 0.512 161 K N 3.441 123.789 120.400 -0.086 0.000 2.262 161 K HA 0.202 4.522 4.320 0.001 0.000 0.282 161 K C -0.108 176.587 176.600 0.158 0.000 1.066 161 K CA -0.370 55.938 56.287 0.035 0.000 0.901 161 K CB 1.710 34.054 32.500 -0.260 0.000 1.089 161 K HN 0.465 nan 8.250 nan 0.000 0.476 162 E N 2.921 123.350 120.200 0.382 0.000 2.179 162 E HA 0.084 4.434 4.350 0.001 0.000 0.275 162 E C -0.818 175.950 176.600 0.279 0.000 0.945 162 E CA -0.643 55.975 56.400 0.363 0.000 0.792 162 E CB 1.154 31.001 29.700 0.245 0.000 1.125 162 E HN 0.381 nan 8.360 nan 0.000 0.397 163 Q N 2.435 122.363 119.800 0.213 0.000 2.364 163 Q HA 0.193 4.534 4.340 0.001 0.000 0.267 163 Q C -0.364 175.740 176.000 0.174 0.000 0.999 163 Q CA 0.200 56.112 55.803 0.182 0.000 0.886 163 Q CB 0.877 29.687 28.738 0.119 0.000 1.243 163 Q HN 0.434 nan 8.270 nan 0.000 0.415 164 L N 2.211 123.539 121.223 0.176 0.000 2.379 164 L HA 0.477 4.818 4.340 0.001 0.000 0.269 164 L C 0.021 176.974 176.870 0.139 0.000 1.084 164 L CA -0.690 54.257 54.840 0.179 0.000 0.802 164 L CB 0.673 42.841 42.059 0.182 0.000 1.175 164 L HN 0.420 nan 8.230 nan 0.000 0.448 165 K N 2.297 122.795 120.400 0.164 0.000 2.435 165 K HA 0.495 4.816 4.320 0.001 0.000 0.251 165 K C -1.317 175.395 176.600 0.186 0.000 0.954 165 K CA -0.915 55.472 56.287 0.166 0.000 0.820 165 K CB 2.802 35.420 32.500 0.197 0.000 1.292 165 K HN 0.267 nan 8.250 nan 0.000 0.436 166 L N 1.864 123.173 121.223 0.144 0.000 2.255 166 L HA 0.384 4.725 4.340 0.001 0.000 0.289 166 L C -0.463 176.429 176.870 0.038 0.000 1.046 166 L CA -0.101 54.800 54.840 0.102 0.000 0.816 166 L CB 0.749 42.850 42.059 0.070 0.000 1.197 166 L HN 0.750 nan 8.230 nan 0.000 0.427 167 A N 7.456 130.278 122.820 0.003 0.000 2.362 167 A HA 0.625 4.945 4.320 0.001 0.000 0.276 167 A C -0.234 177.202 177.584 -0.246 0.000 1.153 167 A CA -0.340 51.555 52.037 -0.237 0.000 0.813 167 A CB -0.243 18.665 19.000 -0.152 0.000 1.081 167 A HN 0.836 nan 8.150 nan 0.000 0.507 168 I N -0.382 119.994 120.570 -0.323 0.000 2.969 168 I HA 0.445 4.615 4.170 0.001 0.000 0.307 168 I C -0.096 175.902 176.117 -0.197 0.000 1.149 168 I CA -0.945 60.191 61.300 -0.274 0.000 1.008 168 I CB 1.751 39.587 38.000 -0.272 0.000 1.232 168 I HN 0.733 nan 8.210 nan 0.000 0.435 169 H N 3.902 122.865 119.070 -0.179 0.000 2.790 169 H HA 0.115 4.671 4.556 0.000 0.000 0.358 169 H C 0.493 175.779 175.328 -0.070 0.000 1.103 169 H CA 0.595 56.574 56.048 -0.115 0.000 1.426 169 H CB 1.705 31.433 29.762 -0.056 0.000 1.424 169 H HN 0.832 nan 8.280 nan 0.000 0.599 170 K N 3.345 123.352 120.400 -0.655 0.000 2.442 170 K HA -0.112 4.208 4.320 0.001 0.000 0.198 170 K C 0.459 177.030 176.600 -0.048 0.000 1.042 170 K CA 1.428 57.503 56.287 -0.353 0.000 0.958 170 K CB -0.020 32.211 32.500 -0.450 0.000 0.766 170 K HN 0.688 nan 8.250 nan 0.000 0.474 171 H N -0.635 118.500 119.070 0.109 0.000 2.652 171 H HA 0.108 4.665 4.556 0.000 0.000 0.274 171 H C -0.066 175.369 175.328 0.178 0.000 1.021 171 H CA -0.663 55.495 56.048 0.183 0.000 1.187 171 H CB 0.269 30.175 29.762 0.240 0.000 1.505 171 H HN 0.225 nan 8.280 nan 0.000 0.530 172 H N 1.411 120.600 119.070 0.199 0.000 2.815 172 H HA -0.077 4.480 4.556 0.001 0.000 0.350 172 H C 1.078 176.434 175.328 0.048 0.000 1.080 172 H CA 0.103 56.174 56.048 0.039 0.000 1.433 172 H CB 0.841 30.586 29.762 -0.028 0.000 1.432 172 H HN 0.536 nan 8.280 nan 0.000 0.592 173 H N 3.312 122.199 119.070 -0.305 0.000 2.518 173 H HA -0.088 4.468 4.556 0.001 0.000 0.292 173 H C 1.558 176.950 175.328 0.107 0.000 1.068 173 H CA 1.114 57.102 56.048 -0.100 0.000 1.275 173 H CB -0.432 29.242 29.762 -0.146 0.000 1.375 173 H HN 0.524 nan 8.280 nan 0.000 0.563 174 L N 0.984 122.552 121.223 0.575 0.000 2.599 174 L HA -0.026 4.314 4.340 0.001 0.000 0.230 174 L C 1.539 178.657 176.870 0.414 0.000 1.141 174 L CA 0.570 55.803 54.840 0.655 0.000 0.877 174 L CB -0.374 42.048 42.059 0.604 0.000 1.009 174 L HN 0.414 nan 8.230 nan 0.000 0.447 175 N N -0.496 118.352 118.700 0.248 0.000 2.443 175 N HA -0.226 4.514 4.740 0.001 0.000 0.184 175 N C 1.492 177.010 175.510 0.014 0.000 1.037 175 N CA 0.855 53.980 53.050 0.125 0.000 0.896 175 N CB -0.304 38.242 38.487 0.098 0.000 0.959 175 N HN 0.288 nan 8.380 nan 0.000 0.442 176 Q N -0.186 119.545 119.800 -0.115 0.000 2.197 176 Q HA -0.107 4.233 4.340 0.001 0.000 0.207 176 Q C 0.520 176.216 176.000 -0.506 0.000 0.984 176 Q CA 1.118 56.659 55.803 -0.437 0.000 0.869 176 Q CB -0.514 27.703 28.738 -0.869 0.000 0.906 176 Q HN 0.591 nan 8.270 nan 0.000 0.426 177 F N -0.332 119.667 119.950 0.082 0.000 2.668 177 F HA 0.374 4.901 4.527 0.001 0.000 0.297 177 F C 1.715 177.553 175.800 0.063 0.000 1.124 177 F CA -0.101 57.942 58.000 0.072 0.000 1.353 177 F CB -0.351 38.701 39.000 0.086 0.000 0.992 177 F HN -0.051 nan 8.300 nan 0.000 0.524 178 A N 0.528 123.432 122.820 0.140 0.000 1.908 178 A HA -0.090 4.230 4.320 0.001 0.000 0.218 178 A C 2.442 180.083 177.584 0.095 0.000 1.181 178 A CA 2.046 54.148 52.037 0.108 0.000 0.627 178 A CB -0.829 18.210 19.000 0.066 0.000 0.818 178 A HN 0.372 nan 8.150 nan 0.000 0.445 179 A N -0.675 122.191 122.820 0.077 0.000 1.843 179 A HA -0.001 4.320 4.320 0.001 0.000 0.213 179 A C 2.493 180.131 177.584 0.089 0.000 1.202 179 A CA 2.389 54.465 52.037 0.066 0.000 0.607 179 A CB -1.279 17.746 19.000 0.042 0.000 0.847 179 A HN 0.747 nan 8.150 nan 0.000 0.445 180 T N -3.553 111.078 114.554 0.128 0.000 2.896 180 T HA 0.406 4.756 4.350 0.001 0.000 0.263 180 T C 1.244 176.026 174.700 0.138 0.000 1.050 180 T CA 1.393 63.581 62.100 0.146 0.000 1.140 180 T CB -0.711 68.284 68.868 0.212 0.000 0.877 180 T HN 2.079 nan 8.240 nan 0.000 0.457 181 G N 0.387 109.294 108.800 0.179 0.000 2.710 181 G HA2 0.197 4.158 3.960 0.001 0.000 0.668 181 G HA3 0.197 4.158 3.960 0.001 0.000 0.668 181 G C -0.505 174.432 174.900 0.062 0.000 1.320 181 G CA -0.185 44.980 45.100 0.109 0.000 0.860 181 G HN 1.573 nan 8.290 nan 0.000 0.538 182 V N -3.165 116.728 119.914 -0.036 0.000 3.160 182 V HA 0.922 5.043 4.120 0.001 0.000 0.310 182 V C -0.037 175.968 176.094 -0.149 0.000 1.181 182 V CA -1.123 61.113 62.300 -0.108 0.000 1.047 182 V CB 2.006 33.748 31.823 -0.135 0.000 1.068 182 V HN 1.206 nan 8.190 nan 0.000 0.441 183 H N 0.937 119.961 119.070 -0.077 0.000 2.533 183 H HA 0.534 5.090 4.556 0.001 0.000 0.343 183 H C 0.666 175.975 175.328 -0.032 0.000 1.160 183 H CA -0.269 55.748 56.048 -0.051 0.000 1.218 183 H CB 2.495 32.228 29.762 -0.049 0.000 1.566 183 H HN 0.634 nan 8.280 nan 0.000 0.522 184 L N 1.095 122.355 121.223 0.062 0.000 2.131 184 L HA -0.199 4.142 4.340 0.001 0.000 0.210 184 L C 2.514 179.494 176.870 0.184 0.000 1.092 184 L CA 1.378 56.246 54.840 0.046 0.000 0.759 184 L CB -0.342 41.545 42.059 -0.287 0.000 0.903 184 L HN 0.607 nan 8.230 nan 0.000 0.435 185 S N -0.758 115.017 115.700 0.125 0.000 2.440 185 S HA -0.253 4.217 4.470 0.001 0.000 0.238 185 S C 1.752 176.401 174.600 0.082 0.000 1.010 185 S CA 1.080 59.342 58.200 0.103 0.000 0.972 185 S CB -0.317 62.904 63.200 0.035 0.000 0.774 185 S HN 0.548 nan 8.310 nan 0.000 0.501 186 Q N 0.546 120.392 119.800 0.076 0.000 2.424 186 Q HA 0.332 4.673 4.340 0.001 0.000 0.204 186 Q C 1.786 177.821 176.000 0.059 0.000 0.933 186 Q CA 0.773 56.594 55.803 0.030 0.000 0.929 186 Q CB -0.082 28.637 28.738 -0.032 0.000 1.037 186 Q HN 0.930 nan 8.270 nan 0.000 0.511 187 I N -2.330 118.309 120.570 0.115 0.000 4.025 187 I HA 0.146 4.316 4.170 0.001 0.000 0.336 187 I C 1.704 177.884 176.117 0.104 0.000 1.390 187 I CA -0.155 61.224 61.300 0.131 0.000 1.099 187 I CB -0.195 37.898 38.000 0.155 0.000 1.049 187 I HN 0.044 nan 8.210 nan 0.000 0.394 188 I N -0.430 120.193 120.570 0.088 0.000 2.315 188 I HA -0.208 3.963 4.170 0.001 0.000 0.251 188 I C 1.030 177.110 176.117 -0.063 0.000 1.125 188 I CA 1.686 62.967 61.300 -0.032 0.000 1.392 188 I CB -0.563 37.434 38.000 -0.004 0.000 1.065 188 I HN 0.131 nan 8.210 nan 0.000 0.424 189 D N 0.893 121.292 120.400 -0.000 0.000 2.349 189 D HA 0.092 4.732 4.640 0.001 0.000 0.214 189 D C 0.394 176.717 176.300 0.037 0.000 1.063 189 D CA 0.287 54.291 54.000 0.006 0.000 0.847 189 D CB 0.059 40.871 40.800 0.020 0.000 0.933 189 D HN 0.430 nan 8.370 nan 0.000 0.513 190 E N 1.673 121.908 120.200 0.058 0.000 2.344 190 E HA 0.157 4.507 4.350 0.001 0.000 0.270 190 E C -2.283 174.338 176.600 0.034 0.000 1.021 190 E CA -2.128 54.325 56.400 0.088 0.000 0.887 190 E CB 0.494 30.265 29.700 0.118 0.000 0.997 190 E HN -0.027 nan 8.360 nan 0.000 0.429 191 P HA -0.034 nan 4.420 nan 0.000 0.257 191 P C -0.383 176.920 177.300 0.006 0.000 1.189 191 P CA 0.756 63.866 63.100 0.016 0.000 0.780 191 P CB 0.191 31.907 31.700 0.026 0.000 0.772 192 M N 4.069 123.667 119.600 -0.004 0.000 2.535 192 M HA 0.426 4.906 4.480 0.001 0.000 0.314 192 M C -1.263 175.055 176.300 0.029 0.000 1.153 192 M CA -0.829 54.476 55.300 0.009 0.000 0.924 192 M CB 1.430 34.022 32.600 -0.014 0.000 1.710 192 M HN 0.085 nan 8.290 nan 0.000 0.451 193 L N 5.273 126.535 121.223 0.065 0.000 2.313 193 L HA 0.574 4.914 4.340 0.001 0.000 0.283 193 L C -1.098 175.884 176.870 0.187 0.000 1.013 193 L CA -0.632 54.268 54.840 0.099 0.000 0.816 193 L CB 1.423 43.529 42.059 0.080 0.000 1.236 193 L HN 0.660 nan 8.230 nan 0.000 0.419 194 L N 3.442 124.778 121.223 0.188 0.000 2.332 194 L HA 0.666 5.007 4.340 0.001 0.000 0.269 194 L C -0.842 176.244 176.870 0.361 0.000 1.016 194 L CA -0.861 54.126 54.840 0.246 0.000 0.809 194 L CB 1.756 43.884 42.059 0.115 0.000 1.280 194 L HN 0.536 nan 8.230 nan 0.000 0.447 195 Y N -0.382 120.028 120.300 0.183 0.000 2.677 195 Y HA 0.655 5.206 4.550 0.001 0.000 0.334 195 Y C -3.143 172.893 175.900 0.227 0.000 1.196 195 Y CA -2.119 56.082 58.100 0.168 0.000 1.059 195 Y CB 0.877 39.421 38.460 0.139 0.000 1.315 195 Y HN 0.249 nan 8.280 nan 0.000 0.455 196 P HA 0.283 nan 4.420 nan 0.000 0.306 196 P C -0.879 176.506 177.300 0.141 0.000 1.309 196 P CA -0.512 62.727 63.100 0.232 0.000 0.759 196 P CB 1.729 33.537 31.700 0.180 0.000 1.314 197 V N 0.464 120.445 119.914 0.112 0.000 2.353 197 V HA 0.434 4.554 4.120 0.001 0.000 0.264 197 V C 0.724 176.853 176.094 0.058 0.000 1.049 197 V CA 0.344 62.689 62.300 0.075 0.000 0.896 197 V CB -0.462 31.398 31.823 0.062 0.000 1.025 197 V HN 0.866 nan 8.190 nan 0.000 0.475 198 S N 3.342 119.072 115.700 0.049 0.000 2.643 198 S HA 0.458 4.928 4.470 0.001 0.000 0.270 198 S C -0.868 173.751 174.600 0.031 0.000 1.166 198 S CA -0.905 57.318 58.200 0.037 0.000 0.815 198 S CB 1.595 64.818 63.200 0.038 0.000 1.139 198 S HN 0.605 nan 8.310 nan 0.000 0.472 199 Q N 1.112 120.926 119.800 0.024 0.000 2.300 199 Q HA 0.228 4.568 4.340 0.001 0.000 0.280 199 Q C -0.588 175.428 176.000 0.027 0.000 1.033 199 Q CA 0.309 56.125 55.803 0.022 0.000 0.903 199 Q CB 0.370 29.118 28.738 0.017 0.000 1.195 199 Q HN 0.513 nan 8.270 nan 0.000 0.386 200 K N 4.809 125.225 120.400 0.025 0.000 2.118 200 K HA 0.385 4.706 4.320 0.001 0.000 0.264 200 K C -2.225 174.391 176.600 0.028 0.000 1.000 200 K CA -1.733 54.571 56.287 0.028 0.000 0.929 200 K CB 0.532 33.047 32.500 0.023 0.000 1.021 200 K HN 0.544 nan 8.250 nan 0.000 0.463 201 P HA 0.076 nan 4.420 nan 0.000 0.279 201 P C -1.398 175.931 177.300 0.049 0.000 1.239 201 P CA -0.320 62.804 63.100 0.040 0.000 0.789 201 P CB 0.767 32.493 31.700 0.044 0.000 0.933 202 N N 0.963 119.697 118.700 0.057 0.000 3.229 202 N HA 0.206 4.946 4.740 0.001 0.000 0.315 202 N C 0.316 175.886 175.510 0.100 0.000 1.520 202 N CA -0.925 52.168 53.050 0.071 0.000 0.769 202 N CB -0.355 38.169 38.487 0.062 0.000 1.766 202 N HN 0.108 nan 8.380 nan 0.000 0.618 203 F N 0.374 120.271 119.950 -0.089 0.000 2.216 203 F HA 0.087 4.614 4.527 0.001 0.000 0.300 203 F C 2.147 177.907 175.800 -0.066 0.000 1.085 203 F CA 1.657 59.576 58.000 -0.136 0.000 1.326 203 F CB -0.558 38.228 39.000 -0.356 0.000 1.027 203 F HN 0.657 nan 8.300 nan 0.000 0.497 204 A N -0.278 122.526 122.820 -0.026 0.000 1.858 204 A HA -0.239 4.082 4.320 0.001 0.000 0.216 204 A C 2.292 179.848 177.584 -0.046 0.000 1.190 204 A CA 2.569 54.579 52.037 -0.045 0.000 0.617 204 A CB -1.602 17.409 19.000 0.019 0.000 0.827 204 A HN 0.474 nan 8.150 nan 0.000 0.443 205 T N -3.445 111.105 114.554 -0.007 0.000 2.915 205 T HA -0.126 4.225 4.350 0.001 0.000 0.269 205 T C 1.673 176.358 174.700 -0.025 0.000 1.071 205 T CA 1.422 63.518 62.100 -0.006 0.000 1.132 205 T CB -0.486 68.391 68.868 0.015 0.000 0.878 205 T HN 0.338 nan 8.240 nan 0.000 0.479 206 F N 1.929 121.762 119.950 -0.194 0.000 2.113 206 F HA 0.077 4.605 4.527 0.001 0.000 0.297 206 F C 1.979 177.591 175.800 -0.314 0.000 1.103 206 F CA 0.883 58.729 58.000 -0.258 0.000 1.248 206 F CB -0.258 38.547 39.000 -0.324 0.000 0.999 206 F HN 0.014 nan 8.300 nan 0.000 0.475 207 I N 0.670 121.064 120.570 -0.294 0.000 2.179 207 I HA -0.295 3.875 4.170 0.001 0.000 0.242 207 I C 2.353 178.417 176.117 -0.087 0.000 1.088 207 I CA 1.451 62.584 61.300 -0.279 0.000 1.357 207 I CB -1.613 36.271 38.000 -0.193 0.000 1.051 207 I HN 0.336 nan 8.210 nan 0.000 0.409 208 Q N 0.461 120.251 119.800 -0.016 0.000 2.152 208 Q HA -0.214 4.127 4.340 0.001 0.000 0.206 208 Q C 2.314 178.324 176.000 0.017 0.000 0.985 208 Q CA 2.287 58.131 55.803 0.068 0.000 0.863 208 Q CB -0.228 28.511 28.738 0.001 0.000 0.904 208 Q HN 0.637 nan 8.270 nan 0.000 0.422 209 S N 0.243 115.862 115.700 -0.135 0.000 2.428 209 S HA -0.050 4.421 4.470 0.001 0.000 0.230 209 S C 1.941 176.388 174.600 -0.256 0.000 1.014 209 S CA 0.412 58.504 58.200 -0.181 0.000 0.957 209 S CB -0.329 62.734 63.200 -0.229 0.000 0.784 209 S HN 0.277 nan 8.310 nan 0.000 0.499 210 L N -0.550 120.435 121.223 -0.397 0.000 2.046 210 L HA -0.025 4.316 4.340 0.001 0.000 0.208 210 L C 2.406 179.056 176.870 -0.367 0.000 1.077 210 L CA 1.486 56.040 54.840 -0.476 0.000 0.747 210 L CB -0.643 41.025 42.059 -0.652 0.000 0.896 210 L HN 0.269 nan 8.230 nan 0.000 0.432 211 F N -0.046 119.805 119.950 -0.166 0.000 2.113 211 F HA -0.174 4.354 4.527 0.001 0.000 0.297 211 F C 2.721 178.465 175.800 -0.093 0.000 1.103 211 F CA 1.601 59.537 58.000 -0.106 0.000 1.248 211 F CB -1.183 37.766 39.000 -0.086 0.000 0.999 211 F HN -0.043 nan 8.300 nan 0.000 0.475 212 T N -0.673 113.936 114.554 0.091 0.000 2.699 212 T HA -0.277 4.073 4.350 0.001 0.000 0.268 212 T C 1.760 176.448 174.700 -0.020 0.000 1.036 212 T CA 1.793 63.904 62.100 0.020 0.000 1.147 212 T CB -0.387 68.475 68.868 -0.010 0.000 0.862 212 T HN 0.166 nan 8.240 nan 0.000 0.446 213 E N 0.894 121.055 120.200 -0.065 0.000 2.085 213 E HA -0.051 4.300 4.350 0.001 0.000 0.194 213 E C 1.511 178.076 176.600 -0.059 0.000 0.994 213 E CA 0.905 57.257 56.400 -0.081 0.000 0.801 213 E CB -0.320 29.298 29.700 -0.136 0.000 0.743 213 E HN 0.473 nan 8.360 nan 0.000 0.453 214 L N -0.955 120.233 121.223 -0.057 0.000 2.653 214 L HA 0.287 4.628 4.340 0.001 0.000 0.232 214 L C 1.241 178.109 176.870 -0.003 0.000 1.169 214 L CA 0.238 55.056 54.840 -0.035 0.000 0.951 214 L CB -0.216 41.812 42.059 -0.051 0.000 1.181 214 L HN 0.389 nan 8.230 nan 0.000 0.460 215 G N 0.737 109.539 108.800 0.004 0.000 2.153 215 G HA2 -0.290 3.671 3.960 0.001 0.000 0.252 215 G HA3 -0.290 3.671 3.960 0.001 0.000 0.252 215 G C 0.154 175.074 174.900 0.033 0.000 0.994 215 G CA 0.104 45.211 45.100 0.012 0.000 0.698 215 G HN 0.305 nan 8.290 nan 0.000 0.521 216 L N -0.268 120.999 121.223 0.073 0.000 2.343 216 L HA 0.702 5.043 4.340 0.001 0.000 0.275 216 L C 0.218 177.138 176.870 0.084 0.000 1.056 216 L CA -1.175 53.734 54.840 0.114 0.000 0.804 216 L CB 2.001 44.217 42.059 0.261 0.000 1.203 216 L HN -0.084 nan 8.230 nan 0.000 0.440 217 V N 2.655 122.574 119.914 0.007 0.000 2.398 217 V HA 0.268 4.389 4.120 0.001 0.000 0.282 217 V C -2.181 173.826 176.094 -0.144 0.000 1.014 217 V CA -1.455 60.808 62.300 -0.061 0.000 0.838 217 V CB 1.345 33.144 31.823 -0.039 0.000 1.018 217 V HN 0.623 nan 8.190 nan 0.000 0.432 218 P HA 0.084 nan 4.420 nan 0.000 0.265 218 P C 0.965 178.150 177.300 -0.192 0.000 1.193 218 P CA 0.240 63.122 63.100 -0.363 0.000 0.765 218 P CB 0.773 32.114 31.700 -0.597 0.000 0.823 219 S N 1.796 117.415 115.700 -0.135 0.000 2.501 219 S HA 0.070 4.541 4.470 0.001 0.000 0.220 219 S C 0.700 175.259 174.600 -0.068 0.000 0.997 219 S CA 0.561 58.713 58.200 -0.080 0.000 0.919 219 S CB -0.054 63.116 63.200 -0.050 0.000 0.778 219 S HN 0.267 nan 8.310 nan 0.000 0.523 220 K N 1.066 121.417 120.400 -0.081 0.000 2.716 220 K HA 0.494 4.815 4.320 0.001 0.000 0.249 220 K C -1.816 174.747 176.600 -0.063 0.000 1.004 220 K CA -0.081 56.173 56.287 -0.055 0.000 0.968 220 K CB 1.538 34.021 32.500 -0.029 0.000 1.214 220 K HN 0.290 nan 8.250 nan 0.000 0.476 221 L N 1.460 122.650 121.223 -0.055 0.000 2.354 221 L HA 0.632 4.972 4.340 0.001 0.000 0.269 221 L C -0.180 176.684 176.870 -0.011 0.000 1.005 221 L CA -0.728 54.086 54.840 -0.042 0.000 0.819 221 L CB 2.359 44.382 42.059 -0.060 0.000 1.311 221 L HN 0.386 nan 8.230 nan 0.000 0.423 222 T N 0.538 115.099 114.554 0.012 0.000 2.928 222 T HA 0.292 4.642 4.350 0.001 0.000 0.296 222 T C -0.873 173.859 174.700 0.053 0.000 1.000 222 T CA -0.802 61.313 62.100 0.026 0.000 0.989 222 T CB 1.683 70.566 68.868 0.025 0.000 1.005 222 T HN 0.418 nan 8.240 nan 0.000 0.442 223 E N 2.816 123.048 120.200 0.053 0.000 2.289 223 E HA 0.399 4.750 4.350 0.001 0.000 0.278 223 E C -0.352 176.299 176.600 0.086 0.000 1.032 223 E CA -0.600 55.847 56.400 0.079 0.000 0.854 223 E CB 1.067 30.805 29.700 0.062 0.000 1.046 223 E HN 0.333 nan 8.360 nan 0.000 0.409 224 I N 2.203 122.848 120.570 0.126 0.000 2.646 224 I HA 0.193 4.364 4.170 0.001 0.000 0.299 224 I C 1.511 177.706 176.117 0.129 0.000 1.036 224 I CA -0.658 60.707 61.300 0.108 0.000 1.074 224 I CB 1.627 39.685 38.000 0.098 0.000 1.258 224 I HN 0.577 nan 8.210 nan 0.000 0.430 225 R N 2.133 122.687 120.500 0.089 0.000 2.083 225 R HA -0.170 4.170 4.340 0.001 0.000 0.237 225 R C -0.384 175.988 176.300 0.119 0.000 1.137 225 R CA 1.795 57.947 56.100 0.086 0.000 0.951 225 R CB 0.412 30.745 30.300 0.056 0.000 0.851 225 R HN 0.820 nan 8.270 nan 0.000 0.434 226 E N -2.862 117.405 120.200 0.112 0.000 2.422 226 E HA 0.072 4.423 4.350 0.001 0.000 0.280 226 E C 0.152 176.738 176.600 -0.024 0.000 1.091 226 E CA -0.536 55.939 56.400 0.126 0.000 0.849 226 E CB -0.051 29.705 29.700 0.092 0.000 1.353 226 E HN -0.045 nan 8.360 nan 0.000 0.449 227 I N 0.358 120.858 120.570 -0.118 0.000 2.163 227 I HA -0.351 3.819 4.170 0.001 0.000 0.243 227 I C 1.950 177.897 176.117 -0.283 0.000 1.085 227 I CA 1.783 62.781 61.300 -0.503 0.000 1.347 227 I CB -0.000 37.774 38.000 -0.377 0.000 1.044 227 I HN 0.600 nan 8.210 nan 0.000 0.408 228 Q N -0.135 119.599 119.800 -0.110 0.000 2.077 228 Q HA -0.277 4.063 4.340 0.001 0.000 0.206 228 Q C 2.205 178.161 176.000 -0.073 0.000 0.989 228 Q CA 1.864 57.625 55.803 -0.069 0.000 0.853 228 Q CB -0.371 28.375 28.738 0.013 0.000 0.907 228 Q HN 0.461 nan 8.270 nan 0.000 0.418 229 L N 0.596 121.785 121.223 -0.056 0.000 2.093 229 L HA -0.059 4.281 4.340 0.001 0.000 0.208 229 L C 2.133 178.967 176.870 -0.059 0.000 1.085 229 L CA 1.887 56.704 54.840 -0.038 0.000 0.755 229 L CB -0.870 41.183 42.059 -0.010 0.000 0.904 229 L HN 0.130 nan 8.230 nan 0.000 0.435 230 A N -0.347 122.407 122.820 -0.110 0.000 1.883 230 A HA -0.195 4.126 4.320 0.001 0.000 0.217 230 A C 2.256 179.778 177.584 -0.104 0.000 1.186 230 A CA 2.190 54.156 52.037 -0.118 0.000 0.624 230 A CB -0.909 17.934 19.000 -0.261 0.000 0.822 230 A HN 0.493 nan 8.150 nan 0.000 0.444 231 L N -0.901 120.243 121.223 -0.132 0.000 2.109 231 L HA -0.049 4.292 4.340 0.001 0.000 0.207 231 L C 2.839 179.671 176.870 -0.063 0.000 1.086 231 L CA 0.865 55.649 54.840 -0.093 0.000 0.760 231 L CB -0.813 41.191 42.059 -0.092 0.000 0.910 231 L HN 0.491 nan 8.230 nan 0.000 0.437 232 G N 0.267 109.034 108.800 -0.054 0.000 2.440 232 G HA2 -0.225 3.735 3.960 0.001 0.000 0.218 232 G HA3 -0.225 3.735 3.960 0.001 0.000 0.218 232 G C 1.649 176.535 174.900 -0.024 0.000 1.154 232 G CA 0.556 45.637 45.100 -0.031 0.000 0.767 232 G HN 0.201 nan 8.290 nan 0.000 0.552 233 L N 0.079 121.285 121.223 -0.028 0.000 2.046 233 L HA -0.091 4.249 4.340 0.001 0.000 0.208 233 L C 3.035 179.890 176.870 -0.025 0.000 1.077 233 L CA 0.483 55.310 54.840 -0.021 0.000 0.747 233 L CB -0.378 41.671 42.059 -0.016 0.000 0.896 233 L HN 0.107 nan 8.230 nan 0.000 0.432 234 V N 0.063 119.956 119.914 -0.035 0.000 2.287 234 V HA -0.324 3.796 4.120 0.001 0.000 0.248 234 V C 2.670 178.762 176.094 -0.003 0.000 1.053 234 V CA 1.945 64.220 62.300 -0.042 0.000 1.027 234 V CB -0.810 30.966 31.823 -0.078 0.000 0.646 234 V HN 0.514 nan 8.190 nan 0.000 0.447 235 A N -0.447 122.378 122.820 0.008 0.000 2.067 235 A HA 0.033 4.353 4.320 0.001 0.000 0.219 235 A C 2.241 179.872 177.584 0.080 0.000 1.158 235 A CA 1.617 53.708 52.037 0.090 0.000 0.661 235 A CB -0.494 18.523 19.000 0.028 0.000 0.801 235 A HN 0.585 nan 8.150 nan 0.000 0.452 236 A N -1.696 121.128 122.820 0.007 0.000 2.169 236 A HA 0.404 4.725 4.320 0.001 0.000 0.212 236 A C 1.699 179.242 177.584 -0.068 0.000 1.153 236 A CA 1.218 53.240 52.037 -0.024 0.000 0.756 236 A CB -0.708 18.280 19.000 -0.019 0.000 0.813 236 A HN 1.848 nan 8.150 nan 0.000 0.471 237 G N -0.847 107.907 108.800 -0.076 0.000 2.140 237 G HA2 -0.157 3.803 3.960 0.001 0.000 0.211 237 G HA3 -0.157 3.803 3.960 0.001 0.000 0.211 237 G C 0.314 175.183 174.900 -0.051 0.000 1.013 237 G CA 0.366 45.400 45.100 -0.110 0.000 0.705 237 G HN 0.384 nan 8.290 nan 0.000 0.508 238 E N -0.356 119.824 120.200 -0.033 0.000 2.452 238 E HA 0.381 4.731 4.350 0.001 0.000 0.197 238 E C 1.410 178.003 176.600 -0.011 0.000 1.022 238 E CA 1.151 57.540 56.400 -0.018 0.000 0.890 238 E CB 1.032 30.724 29.700 -0.014 0.000 0.918 238 E HN 1.329 nan 8.360 nan 0.000 0.496 239 G N 0.248 109.033 108.800 -0.025 0.000 2.344 239 G HA2 0.210 4.171 3.960 0.001 0.000 0.282 239 G HA3 0.210 4.171 3.960 0.001 0.000 0.282 239 G C -1.085 173.756 174.900 -0.098 0.000 1.281 239 G CA -0.273 44.805 45.100 -0.036 0.000 0.877 239 G HN 0.073 nan 8.290 nan 0.000 0.494 240 V N -2.917 116.936 119.914 -0.102 0.000 2.975 240 V HA 0.873 4.993 4.120 0.001 0.000 0.318 240 V C -0.083 176.001 176.094 -0.018 0.000 1.077 240 V CA -0.696 61.528 62.300 -0.126 0.000 1.000 240 V CB 1.316 33.044 31.823 -0.157 0.000 1.066 240 V HN 1.780 nan 8.190 nan 0.000 0.452 241 C N 4.099 123.407 119.300 0.014 0.000 2.705 241 C HA 0.594 5.055 4.460 0.001 0.000 0.369 241 C C -0.336 174.761 174.990 0.178 0.000 1.069 241 C CA -0.531 58.554 59.018 0.112 0.000 1.260 241 C CB -0.307 27.486 27.740 0.088 0.000 1.764 241 C HN 0.954 nan 8.230 nan 0.000 0.469 242 I N 6.394 127.112 120.570 0.247 0.000 2.533 242 I HA 0.409 4.580 4.170 0.001 0.000 0.284 242 I C 0.336 176.721 176.117 0.445 0.000 1.109 242 I CA 0.618 62.087 61.300 0.282 0.000 1.412 242 I CB 0.694 38.834 38.000 0.233 0.000 1.396 242 I HN 0.618 nan 8.210 nan 0.000 0.543 243 V N 4.395 124.540 119.914 0.386 0.000 3.147 243 V HA 0.636 4.756 4.120 0.001 0.000 0.306 243 V C -2.872 173.391 176.094 0.282 0.000 1.209 243 V CA -2.445 60.094 62.300 0.397 0.000 1.023 243 V CB 1.686 33.669 31.823 0.266 0.000 1.059 243 V HN 0.397 nan 8.190 nan 0.000 0.435 244 P HA 0.370 nan 4.420 nan 0.000 0.272 244 P C 0.834 178.158 177.300 0.040 0.000 1.230 244 P CA 0.490 63.667 63.100 0.127 0.000 0.788 244 P CB 0.991 32.722 31.700 0.052 0.000 0.949 245 A N 2.080 124.916 122.820 0.027 0.000 1.884 245 A HA -0.249 4.072 4.320 0.001 0.000 0.219 245 A C 2.148 179.653 177.584 -0.131 0.000 1.197 245 A CA 2.855 54.867 52.037 -0.041 0.000 0.637 245 A CB -2.118 16.872 19.000 -0.016 0.000 0.827 245 A HN 0.645 nan 8.150 nan 0.000 0.450 246 S N 0.347 115.980 115.700 -0.111 0.000 2.440 246 S HA -0.078 4.393 4.470 0.001 0.000 0.240 246 S C 1.925 176.417 174.600 -0.180 0.000 1.014 246 S CA 1.391 59.512 58.200 -0.131 0.000 0.980 246 S CB -0.803 62.341 63.200 -0.093 0.000 0.775 246 S HN 1.072 nan 8.310 nan 0.000 0.499 247 A N 1.798 124.499 122.820 -0.199 0.000 2.076 247 A HA 0.036 4.357 4.320 0.001 0.000 0.220 247 A C 2.185 179.489 177.584 -0.466 0.000 1.160 247 A CA 1.472 53.342 52.037 -0.277 0.000 0.653 247 A CB -0.852 18.061 19.000 -0.145 0.000 0.801 247 A HN 0.574 nan 8.150 nan 0.000 0.455 248 M N -0.252 118.939 119.600 -0.680 0.000 2.144 248 M HA -0.198 4.283 4.480 0.001 0.000 0.260 248 M C 0.931 176.942 176.300 -0.483 0.000 1.067 248 M CA 1.686 56.368 55.300 -1.031 0.000 1.095 248 M CB -0.423 31.745 32.600 -0.720 0.000 1.365 248 M HN 0.321 nan 8.290 nan 0.000 0.406 249 D N 0.256 120.472 120.400 -0.308 0.000 2.347 249 D HA 0.116 4.757 4.640 0.001 0.000 0.213 249 D C 0.538 176.737 176.300 -0.168 0.000 0.985 249 D CA 0.504 54.401 54.000 -0.172 0.000 0.879 249 D CB -0.082 40.658 40.800 -0.099 0.000 0.919 249 D HN 0.353 nan 8.370 nan 0.000 0.526 250 I N 1.837 122.219 120.570 -0.314 0.000 2.680 250 I HA -0.006 4.165 4.170 0.001 0.000 0.286 250 I C 1.399 177.420 176.117 -0.161 0.000 1.144 250 I CA 0.067 61.128 61.300 -0.399 0.000 1.370 250 I CB 0.585 38.200 38.000 -0.642 0.000 1.420 250 I HN -0.123 nan 8.210 nan 0.000 0.540 251 G N 6.899 115.652 108.800 -0.078 0.000 3.353 251 G HA2 0.254 4.214 3.960 0.001 0.000 0.247 251 G HA3 0.254 4.214 3.960 0.001 0.000 0.247 251 G C 0.247 175.138 174.900 -0.016 0.000 1.025 251 G CA -0.289 44.795 45.100 -0.027 0.000 1.863 251 G HN 0.412 nan 8.290 nan 0.000 0.635 252 V N 2.066 121.968 119.914 -0.020 0.000 2.470 252 V HA 0.123 4.244 4.120 0.001 0.000 0.276 252 V C 0.427 176.513 176.094 -0.013 0.000 1.040 252 V CA -0.679 61.611 62.300 -0.017 0.000 1.008 252 V CB 0.883 32.691 31.823 -0.026 0.000 0.990 252 V HN 0.334 nan 8.190 nan 0.000 0.477 253 K N 4.213 124.601 120.400 -0.021 0.000 2.295 253 K HA 0.182 4.503 4.320 0.001 0.000 0.270 253 K C 0.569 177.124 176.600 -0.074 0.000 1.011 253 K CA -0.079 56.188 56.287 -0.035 0.000 0.953 253 K CB 0.152 32.636 32.500 -0.027 0.000 0.956 253 K HN 0.779 nan 8.250 nan 0.000 0.477 254 N N 0.376 119.007 118.700 -0.114 0.000 2.783 254 N HA -0.196 4.544 4.740 0.001 0.000 0.247 254 N C -0.948 174.364 175.510 -0.330 0.000 1.089 254 N CA 0.658 53.567 53.050 -0.235 0.000 0.690 254 N CB -1.415 36.911 38.487 -0.268 0.000 0.991 254 N HN 0.439 nan 8.380 nan 0.000 0.552 255 L N 0.113 121.195 121.223 -0.235 0.000 2.341 255 L HA 0.653 4.994 4.340 0.001 0.000 0.267 255 L C 0.256 176.936 176.870 -0.317 0.000 1.009 255 L CA -0.803 53.843 54.840 -0.325 0.000 0.819 255 L CB 1.922 43.755 42.059 -0.377 0.000 1.323 255 L HN -0.054 nan 8.230 nan 0.000 0.425 256 L N 1.195 122.175 121.223 -0.405 0.000 2.341 256 L HA 0.484 4.824 4.340 0.001 0.000 0.267 256 L C -1.547 175.044 176.870 -0.465 0.000 1.009 256 L CA -0.691 53.993 54.840 -0.261 0.000 0.819 256 L CB 2.199 44.194 42.059 -0.106 0.000 1.323 256 L HN 0.398 nan 8.230 nan 0.000 0.425 257 Y N 2.282 122.580 120.300 -0.003 0.000 2.555 257 Y HA 0.377 4.927 4.550 0.000 0.000 0.326 257 Y C -0.273 175.646 175.900 0.032 0.000 0.984 257 Y CA -0.720 57.386 58.100 0.009 0.000 1.298 257 Y CB 1.017 39.476 38.460 -0.001 0.000 1.094 257 Y HN 0.261 nan 8.280 nan 0.000 0.500 258 I N 6.073 126.720 120.570 0.128 0.000 2.471 258 I HA 0.202 4.373 4.170 0.001 0.000 0.286 258 I C -2.134 174.052 176.117 0.115 0.000 1.079 258 I CA -3.323 58.053 61.300 0.125 0.000 1.398 258 I CB 0.222 38.300 38.000 0.130 0.000 1.403 258 I HN 0.314 nan 8.210 nan 0.000 0.530 259 P HA 0.128 nan 4.420 nan 0.000 0.266 259 P C -0.509 176.807 177.300 0.028 0.000 1.195 259 P CA 0.221 63.360 63.100 0.065 0.000 0.768 259 P CB 0.330 32.062 31.700 0.053 0.000 0.838 260 I N 3.787 124.362 120.570 0.009 0.000 2.321 260 I HA 0.153 4.324 4.170 0.001 0.000 0.291 260 I C 1.399 177.450 176.117 -0.110 0.000 0.998 260 I CA -0.415 60.856 61.300 -0.049 0.000 1.227 260 I CB 1.157 39.146 38.000 -0.019 0.000 1.368 260 I HN 0.282 nan 8.210 nan 0.000 0.466 261 L N 3.878 124.938 121.223 -0.271 0.000 2.446 261 L HA 0.056 4.397 4.340 0.001 0.000 0.219 261 L C 0.147 176.851 176.870 -0.277 0.000 1.116 261 L CA 0.305 54.932 54.840 -0.354 0.000 0.844 261 L CB -0.418 41.233 42.059 -0.681 0.000 0.970 261 L HN 0.606 nan 8.230 nan 0.000 0.457 262 D N 0.363 120.629 120.400 -0.224 0.000 2.414 262 D HA -0.050 4.591 4.640 0.001 0.000 0.242 262 D C 0.858 177.156 176.300 -0.004 0.000 1.129 262 D CA 0.058 54.026 54.000 -0.054 0.000 0.885 262 D CB 0.737 41.510 40.800 -0.044 0.000 1.198 262 D HN -0.044 nan 8.370 nan 0.000 0.437 263 D N 1.009 121.432 120.400 0.039 0.000 2.144 263 D HA -0.141 4.500 4.640 0.001 0.000 0.199 263 D C 0.880 177.273 176.300 0.156 0.000 0.984 263 D CA 1.011 55.062 54.000 0.084 0.000 0.834 263 D CB 0.075 40.919 40.800 0.074 0.000 0.955 263 D HN 0.421 nan 8.370 nan 0.000 0.465 264 D N 0.474 120.906 120.400 0.055 0.000 2.371 264 D HA -0.016 4.625 4.640 0.001 0.000 0.221 264 D C 0.729 176.907 176.300 -0.203 0.000 0.986 264 D CA 0.179 54.148 54.000 -0.052 0.000 0.899 264 D CB 0.003 40.703 40.800 -0.167 0.000 0.902 264 D HN 0.031 nan 8.370 nan 0.000 0.530 265 A N 1.068 123.857 122.820 -0.052 0.000 3.063 265 A HA 0.283 4.603 4.320 0.001 0.000 0.263 265 A C -0.521 177.129 177.584 0.109 0.000 1.736 265 A CA -0.415 51.586 52.037 -0.059 0.000 1.408 265 A CB -1.402 17.565 19.000 -0.054 0.000 1.108 265 A HN 0.209 nan 8.150 nan 0.000 0.621 266 Y N -1.896 118.476 120.300 0.120 0.000 2.576 266 Y HA 0.776 5.327 4.550 0.001 0.000 0.346 266 Y C -0.211 175.865 175.900 0.294 0.000 1.018 266 Y CA -1.515 56.689 58.100 0.172 0.000 1.050 266 Y CB 1.064 39.596 38.460 0.121 0.000 1.280 266 Y HN 0.052 nan 8.280 nan 0.000 0.474 267 S N 3.747 119.687 115.700 0.401 0.000 2.498 267 S HA 0.577 5.047 4.470 0.001 0.000 0.317 267 S C -2.984 171.774 174.600 0.263 0.000 1.090 267 S CA -1.815 56.517 58.200 0.221 0.000 1.089 267 S CB 0.843 64.178 63.200 0.224 0.000 0.997 267 S HN 0.537 nan 8.310 nan 0.000 0.470 268 P HA 0.335 nan 4.420 nan 0.000 0.281 268 P C -0.818 176.564 177.300 0.136 0.000 1.252 268 P CA -0.358 62.873 63.100 0.217 0.000 0.778 268 P CB 0.481 32.306 31.700 0.208 0.000 0.895 269 I N 3.112 123.799 120.570 0.195 0.000 2.291 269 I HA 0.142 4.312 4.170 0.001 0.000 0.290 269 I C 0.739 176.976 176.117 0.201 0.000 1.050 269 I CA -0.040 61.376 61.300 0.193 0.000 1.245 269 I CB 0.596 38.736 38.000 0.234 0.000 1.405 269 I HN 0.355 nan 8.210 nan 0.000 0.478 270 S N 6.715 122.514 115.700 0.164 0.000 2.532 270 S HA 0.637 5.108 4.470 0.001 0.000 0.301 270 S C -0.760 173.882 174.600 0.069 0.000 1.083 270 S CA -0.904 57.381 58.200 0.142 0.000 1.025 270 S CB 2.410 65.717 63.200 0.178 0.000 1.056 270 S HN 0.421 nan 8.310 nan 0.000 0.494 271 L N 2.750 123.945 121.223 -0.045 0.000 2.257 271 L HA 0.731 5.071 4.340 0.001 0.000 0.290 271 L C 0.005 176.749 176.870 -0.211 0.000 1.044 271 L CA -0.346 54.319 54.840 -0.293 0.000 0.810 271 L CB 0.405 42.243 42.059 -0.369 0.000 1.193 271 L HN 0.963 nan 8.230 nan 0.000 0.425 272 A N 5.798 128.465 122.820 -0.255 0.000 2.290 272 A HA 0.707 5.027 4.320 0.001 0.000 0.310 272 A C -0.575 176.863 177.584 -0.244 0.000 1.202 272 A CA -0.088 51.765 52.037 -0.308 0.000 0.837 272 A CB 0.710 19.521 19.000 -0.315 0.000 1.139 272 A HN 1.065 nan 8.150 nan 0.000 0.509 273 V N 0.462 120.251 119.914 -0.209 0.000 3.040 273 V HA 0.642 4.762 4.120 0.001 0.000 0.312 273 V C -0.089 175.938 176.094 -0.113 0.000 1.115 273 V CA -1.397 60.827 62.300 -0.126 0.000 0.998 273 V CB 1.502 33.274 31.823 -0.084 0.000 1.042 273 V HN 0.906 nan 8.190 nan 0.000 0.433 274 R N 2.092 122.548 120.500 -0.072 0.000 2.538 274 R HA 0.072 4.412 4.340 0.001 0.000 0.282 274 R C 1.208 177.456 176.300 -0.086 0.000 1.009 274 R CA 0.273 56.330 56.100 -0.072 0.000 1.063 274 R CB 0.095 30.364 30.300 -0.052 0.000 0.945 274 R HN 0.915 nan 8.270 nan 0.000 0.414 275 N N 2.816 121.468 118.700 -0.081 0.000 2.011 275 N HA -0.202 4.538 4.740 0.001 0.000 0.199 275 N C 0.997 176.453 175.510 -0.089 0.000 1.047 275 N CA 2.014 55.023 53.050 -0.069 0.000 0.863 275 N CB 0.156 38.614 38.487 -0.049 0.000 1.056 275 N HN 0.507 nan 8.380 nan 0.000 0.427 276 M N 0.244 119.754 119.600 -0.150 0.000 2.431 276 M HA 0.082 4.563 4.480 0.001 0.000 0.237 276 M C -0.228 175.685 176.300 -0.645 0.000 1.130 276 M CA -0.072 55.044 55.300 -0.307 0.000 1.002 276 M CB -0.613 31.851 32.600 -0.227 0.000 1.524 276 M HN 0.069 nan 8.290 nan 0.000 0.482 277 D N 1.589 121.778 120.400 -0.351 0.000 2.451 277 D HA -0.062 4.578 4.640 0.001 0.000 0.254 277 D C -0.131 175.991 176.300 -0.297 0.000 1.204 277 D CA 0.835 54.655 54.000 -0.300 0.000 0.896 277 D CB 0.251 40.971 40.800 -0.134 0.000 1.136 277 D HN 0.402 nan 8.370 nan 0.000 0.499 278 H N 1.503 120.499 119.070 -0.122 0.000 2.481 278 H HA 0.246 4.802 4.556 0.001 0.000 0.273 278 H C 0.275 175.482 175.328 -0.202 0.000 1.145 278 H CA -0.720 55.245 56.048 -0.138 0.000 0.964 278 H CB 0.481 30.191 29.762 -0.087 0.000 1.722 278 H HN 0.137 nan 8.280 nan 0.000 0.573 279 S N 1.979 117.513 115.700 -0.277 0.000 2.573 279 S HA -0.091 4.380 4.470 0.001 0.000 0.277 279 S C 1.506 175.856 174.600 -0.417 0.000 1.346 279 S CA -0.439 57.479 58.200 -0.470 0.000 1.034 279 S CB 0.470 62.974 63.200 -1.159 0.000 0.879 279 S HN 0.705 nan 8.310 nan 0.000 0.528 280 N N 1.456 120.014 118.700 -0.238 0.000 2.461 280 N HA -0.111 4.630 4.740 0.001 0.000 0.188 280 N C 0.971 176.487 175.510 0.010 0.000 1.134 280 N CA 0.472 53.469 53.050 -0.089 0.000 0.878 280 N CB -0.512 37.967 38.487 -0.013 0.000 0.972 280 N HN 0.822 nan 8.380 nan 0.000 0.456 281 Y N -0.728 119.636 120.300 0.107 0.000 2.457 281 Y HA 0.326 4.876 4.550 0.001 0.000 0.292 281 Y C 2.048 177.995 175.900 0.078 0.000 1.125 281 Y CA -0.363 57.834 58.100 0.163 0.000 1.254 281 Y CB -0.522 38.034 38.460 0.161 0.000 1.012 281 Y HN -0.076 nan 8.280 nan 0.000 0.555 282 I N 1.879 122.450 120.570 0.001 0.000 2.110 282 I HA -0.151 4.020 4.170 0.001 0.000 0.236 282 I C -0.230 175.909 176.117 0.037 0.000 1.068 282 I CA 1.142 62.461 61.300 0.031 0.000 1.333 282 I CB -1.547 36.406 38.000 -0.078 0.000 1.054 282 I HN 0.118 nan 8.210 nan 0.000 0.402 283 P HA -0.193 nan 4.420 nan 0.000 0.216 283 P C 1.345 178.693 177.300 0.080 0.000 1.150 283 P CA 1.692 64.811 63.100 0.031 0.000 0.837 283 P CB -0.135 31.573 31.700 0.013 0.000 0.786 284 K N -1.010 119.478 120.400 0.147 0.000 2.057 284 K HA -0.128 4.193 4.320 0.001 0.000 0.207 284 K C 2.150 178.928 176.600 0.298 0.000 1.049 284 K CA 0.968 57.402 56.287 0.245 0.000 0.931 284 K CB -0.612 32.113 32.500 0.376 0.000 0.714 284 K HN 0.061 nan 8.250 nan 0.000 0.440 285 I N 1.275 121.968 120.570 0.206 0.000 2.353 285 I HA -0.193 3.978 4.170 0.001 0.000 0.248 285 I C 1.707 177.861 176.117 0.062 0.000 1.119 285 I CA 1.186 62.520 61.300 0.057 0.000 1.417 285 I CB 0.007 37.945 38.000 -0.104 0.000 1.078 285 I HN 0.093 nan 8.210 nan 0.000 0.421 286 L N 0.007 121.253 121.223 0.039 0.000 2.083 286 L HA -0.174 4.167 4.340 0.001 0.000 0.209 286 L C 2.660 179.529 176.870 -0.002 0.000 1.083 286 L CA 1.256 56.093 54.840 -0.004 0.000 0.752 286 L CB -0.954 41.097 42.059 -0.014 0.000 0.899 286 L HN 0.288 nan 8.230 nan 0.000 0.433 287 A N -0.839 122.006 122.820 0.043 0.000 1.908 287 A HA -0.260 4.061 4.320 0.001 0.000 0.218 287 A C 2.388 180.006 177.584 0.056 0.000 1.181 287 A CA 2.023 54.089 52.037 0.048 0.000 0.627 287 A CB -1.192 17.849 19.000 0.069 0.000 0.818 287 A HN 0.538 nan 8.150 nan 0.000 0.445 288 C N -1.387 117.971 119.300 0.096 0.000 2.440 288 C HA -0.011 4.449 4.460 0.001 0.000 0.278 288 C C 2.764 177.774 174.990 0.033 0.000 1.295 288 C CA 0.904 59.986 59.018 0.107 0.000 1.738 288 C CB -1.164 26.694 27.740 0.197 0.000 1.987 288 C HN 0.472 nan 8.230 nan 0.000 0.492 289 V N 0.404 120.291 119.914 -0.046 0.000 2.261 289 V HA -0.256 3.864 4.120 0.001 0.000 0.246 289 V C 2.649 178.565 176.094 -0.295 0.000 1.047 289 V CA 1.784 63.939 62.300 -0.242 0.000 1.015 289 V CB -0.776 30.840 31.823 -0.345 0.000 0.642 289 V HN 0.498 nan 8.190 nan 0.000 0.446 290 Q N -0.084 119.615 119.800 -0.168 0.000 2.045 290 Q HA -0.290 4.050 4.340 0.001 0.000 0.206 290 Q C 2.308 178.359 176.000 0.085 0.000 0.991 290 Q CA 2.303 58.086 55.803 -0.034 0.000 0.851 290 Q CB -0.483 28.253 28.738 -0.004 0.000 0.911 290 Q HN 0.777 nan 8.270 nan 0.000 0.418 291 E N -0.306 119.940 120.200 0.076 0.000 2.118 291 E HA -0.147 4.203 4.350 0.001 0.000 0.195 291 E C 2.024 178.722 176.600 0.163 0.000 0.992 291 E CA 1.189 57.654 56.400 0.108 0.000 0.804 291 E CB 0.210 29.965 29.700 0.091 0.000 0.741 291 E HN 0.114 nan 8.360 nan 0.000 0.458 292 V N 0.489 120.510 119.914 0.180 0.000 2.323 292 V HA -0.208 3.912 4.120 0.001 0.000 0.244 292 V C 2.001 178.322 176.094 0.379 0.000 1.041 292 V CA 1.410 63.858 62.300 0.247 0.000 1.025 292 V CB -0.567 31.363 31.823 0.178 0.000 0.656 292 V HN 0.270 nan 8.190 nan 0.000 0.451 293 F N 1.143 121.143 119.950 0.084 0.000 2.069 293 F HA -0.197 4.330 4.527 0.001 0.000 0.298 293 F C 2.502 178.402 175.800 0.166 0.000 1.113 293 F CA 1.405 59.471 58.000 0.110 0.000 1.214 293 F CB -1.434 37.624 39.000 0.096 0.000 0.978 293 F HN 0.122 nan 8.300 nan 0.000 0.474 294 A N -0.847 122.169 122.820 0.325 0.000 1.933 294 A HA -0.180 4.140 4.320 0.001 0.000 0.218 294 A C 2.241 179.947 177.584 0.202 0.000 1.175 294 A CA 2.208 54.374 52.037 0.216 0.000 0.628 294 A CB -1.314 17.769 19.000 0.138 0.000 0.814 294 A HN 0.390 nan 8.150 nan 0.000 0.444 295 T N -1.022 113.654 114.554 0.204 0.000 2.788 295 T HA -0.136 4.215 4.350 0.001 0.000 0.268 295 T C 1.733 176.486 174.700 0.088 0.000 1.044 295 T CA 1.568 63.751 62.100 0.139 0.000 1.139 295 T CB -0.397 68.562 68.868 0.151 0.000 0.867 295 T HN 0.667 nan 8.240 nan 0.000 0.454 296 H N -1.010 118.109 119.070 0.080 0.000 2.465 296 H HA 0.067 4.624 4.556 0.001 0.000 0.289 296 H C 2.305 177.652 175.328 0.032 0.000 1.022 296 H CA 1.000 57.066 56.048 0.030 0.000 1.340 296 H CB 0.059 29.814 29.762 -0.012 0.000 1.437 296 H HN 0.462 nan 8.280 nan 0.000 0.539 297 H N 0.685 119.817 119.070 0.103 0.000 2.387 297 H HA -0.056 4.500 4.556 0.001 0.000 0.299 297 H C 1.990 177.338 175.328 0.033 0.000 1.090 297 H CA 1.517 57.596 56.048 0.052 0.000 1.332 297 H CB 0.157 29.958 29.762 0.065 0.000 1.386 297 H HN 0.182 nan 8.280 nan 0.000 0.516 298 I N -0.523 120.145 120.570 0.163 0.000 2.883 298 I HA -0.016 4.154 4.170 0.001 0.000 0.230 298 I C 1.410 177.523 176.117 -0.006 0.000 1.052 298 I CA 0.147 61.491 61.300 0.074 0.000 1.434 298 I CB -0.123 37.933 38.000 0.093 0.000 1.269 298 I HN 0.075 nan 8.210 nan 0.000 0.436 299 R N 1.504 121.989 120.500 -0.026 0.000 2.738 299 R HA 0.209 4.550 4.340 0.001 0.000 0.275 299 R C -2.167 174.043 176.300 -0.151 0.000 1.121 299 R CA -1.166 54.885 56.100 -0.082 0.000 1.207 299 R CB -0.199 30.047 30.300 -0.090 0.000 1.141 299 R HN 0.129 nan 8.270 nan 0.000 0.571 300 P HA 0.222 nan 4.420 nan 0.000 0.284 300 P C -0.167 177.091 177.300 -0.070 0.000 1.292 300 P CA -0.531 62.506 63.100 -0.105 0.000 0.800 300 P CB 0.520 32.152 31.700 -0.113 0.000 1.188 301 L N 0.000 121.192 121.223 -0.052 0.000 2.949 301 L HA 0.000 4.340 4.340 0.001 0.000 0.249 301 L CA 0.000 54.817 54.840 -0.039 0.000 0.813 301 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 301 L HN 0.000 nan 8.230 nan 0.000 0.502