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 1xu1_1_B DATA FIRST_RESID 105 DATA SEQUENCE KHSVLHLVPV NITSKADSDV TEVMWQPVLR RGRGLEAQGD IVRVWDTGIY DATA SEQUENCE LLYSQVLFHD VTFTMGQVVS REGQGRRETL FRcIRSMPSD PDRAYNScYS DATA SEQUENCE AGVFHLHQGD IITVKIPRAN AKLSLSPHGT FLGFVKL 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 105 K HA 0.000 nan 4.320 nan 0.000 0.191 105 K C 0.000 176.459 176.600 -0.236 0.000 0.988 105 K CA 0.000 56.210 56.287 -0.129 0.000 0.838 105 K CB 0.000 32.394 32.500 -0.177 0.000 1.064 106 H N 0.976 120.056 119.070 0.015 0.000 2.488 106 H HA 0.364 4.918 4.556 -0.003 0.000 0.322 106 H C -0.481 174.872 175.328 0.041 0.000 1.078 106 H CA -0.748 55.311 56.048 0.019 0.000 1.260 106 H CB 1.986 31.762 29.762 0.023 0.000 1.425 106 H HN 0.152 nan 8.280 nan 0.000 0.471 107 S N 2.463 118.245 115.700 0.138 0.000 2.549 107 S HA 0.268 4.746 4.470 0.014 0.000 0.279 107 S C 0.485 175.198 174.600 0.188 0.000 1.321 107 S CA -0.621 57.662 58.200 0.137 0.000 1.054 107 S CB 0.634 63.909 63.200 0.126 0.000 0.899 107 S HN 0.509 nan 8.310 nan 0.000 0.497 108 V N 1.570 121.588 119.914 0.174 0.000 3.078 108 V HA 0.921 5.049 4.120 0.014 0.000 0.311 108 V C -1.365 174.842 176.094 0.187 0.000 1.138 108 V CA -1.041 61.383 62.300 0.206 0.000 1.007 108 V CB 1.876 33.811 31.823 0.185 0.000 1.045 108 V HN 0.638 nan 8.190 nan 0.000 0.432 109 L N 2.600 123.962 121.223 0.232 0.000 2.580 109 L HA 0.704 5.053 4.340 0.014 0.000 0.266 109 L C -1.433 175.590 176.870 0.254 0.000 0.955 109 L CA -0.114 54.842 54.840 0.193 0.000 0.886 109 L CB 1.783 43.899 42.059 0.094 0.000 1.263 109 L HN 1.116 nan 8.230 nan 0.000 0.406 110 H N 4.534 123.675 119.070 0.118 0.000 2.505 110 H HA 0.805 5.370 4.556 0.015 0.000 0.338 110 H C -1.608 173.778 175.328 0.098 0.000 1.057 110 H CA -0.303 55.807 56.048 0.104 0.000 1.202 110 H CB 1.224 31.063 29.762 0.129 0.000 1.466 110 H HN 0.623 nan 8.280 nan 0.000 0.499 111 L N 5.522 126.575 121.223 -0.283 0.000 2.354 111 L HA 0.652 5.001 4.340 0.014 0.000 0.269 111 L C -0.577 176.316 176.870 0.039 0.000 1.005 111 L CA -1.313 53.480 54.840 -0.078 0.000 0.819 111 L CB 1.982 43.976 42.059 -0.109 0.000 1.311 111 L HN 0.505 nan 8.230 nan 0.000 0.423 112 V N -0.238 119.849 119.914 0.288 0.000 3.040 112 V HA 0.728 4.856 4.120 0.014 0.000 0.312 112 V C -2.785 173.489 176.094 0.300 0.000 1.115 112 V CA -2.681 59.834 62.300 0.358 0.000 0.998 112 V CB 1.935 33.873 31.823 0.191 0.000 1.042 112 V HN 0.474 nan 8.190 nan 0.000 0.433 113 P HA 0.281 nan 4.420 nan 0.000 0.271 113 P C 0.656 177.887 177.300 -0.115 0.000 1.216 113 P CA 0.211 63.169 63.100 -0.237 0.000 0.776 113 P CB 1.126 32.651 31.700 -0.291 0.000 0.881 114 V N -0.712 119.113 119.914 -0.149 0.000 3.379 114 V HA 0.362 4.490 4.120 0.014 0.000 0.249 114 V C 0.390 176.417 176.094 -0.112 0.000 1.184 114 V CA 0.655 62.901 62.300 -0.090 0.000 1.106 114 V CB -0.459 31.334 31.823 -0.050 0.000 0.826 114 V HN 0.505 nan 8.190 nan 0.000 0.465 115 N N -0.351 118.246 118.700 -0.171 0.000 3.043 115 N HA 0.505 5.253 4.740 0.014 0.000 0.243 115 N C -1.372 174.017 175.510 -0.202 0.000 1.347 115 N CA -0.397 52.564 53.050 -0.149 0.000 0.896 115 N CB 2.004 40.428 38.487 -0.106 0.000 1.501 115 N HN 0.472 nan 8.380 nan 0.000 0.504 116 I N -1.380 119.096 120.570 -0.157 0.000 2.603 116 I HA 0.783 4.961 4.170 0.014 0.000 0.300 116 I C -0.494 175.557 176.117 -0.110 0.000 1.017 116 I CA -0.668 60.536 61.300 -0.158 0.000 1.098 116 I CB 2.160 40.078 38.000 -0.136 0.000 1.279 116 I HN 0.460 nan 8.210 nan 0.000 0.437 117 T N 1.162 115.655 114.554 -0.102 0.000 2.876 117 T HA 0.633 4.991 4.350 0.014 0.000 0.289 117 T C -0.389 174.279 174.700 -0.053 0.000 1.014 117 T CA -0.867 61.191 62.100 -0.069 0.000 0.986 117 T CB 1.584 70.413 68.868 -0.065 0.000 1.021 117 T HN 0.701 nan 8.240 nan 0.000 0.458 118 S N 1.471 117.148 115.700 -0.039 0.000 2.680 118 S HA 0.320 4.799 4.470 0.014 0.000 0.262 118 S C -0.769 173.817 174.600 -0.024 0.000 1.138 118 S CA -0.869 57.314 58.200 -0.029 0.000 1.072 118 S CB 0.330 63.516 63.200 -0.025 0.000 1.097 118 S HN 0.665 nan 8.310 nan 0.000 0.468 119 K N 2.481 122.868 120.400 -0.022 0.000 2.355 119 K HA 0.349 4.677 4.320 0.014 0.000 0.270 119 K C 1.543 178.134 176.600 -0.015 0.000 1.003 119 K CA 0.282 56.558 56.287 -0.018 0.000 0.957 119 K CB 0.633 33.123 32.500 -0.017 0.000 0.939 119 K HN 0.639 nan 8.250 nan 0.000 0.482 120 A N 3.061 125.872 122.820 -0.014 0.000 1.859 120 A HA -0.181 4.148 4.320 0.014 0.000 0.217 120 A C 0.972 178.549 177.584 -0.011 0.000 1.198 120 A CA 1.652 53.682 52.037 -0.013 0.000 0.629 120 A CB -0.212 18.781 19.000 -0.012 0.000 0.830 120 A HN 0.752 nan 8.150 nan 0.000 0.446 121 D N 0.021 120.414 120.400 -0.011 0.000 2.413 121 D HA 0.152 4.800 4.640 0.014 0.000 0.237 121 D C 0.383 176.678 176.300 -0.009 0.000 1.171 121 D CA 0.718 54.713 54.000 -0.010 0.000 0.839 121 D CB -0.108 40.687 40.800 -0.009 0.000 0.950 121 D HN 0.445 nan 8.370 nan 0.000 0.499 122 S N -0.612 115.082 115.700 -0.010 0.000 2.648 122 S HA 0.376 4.854 4.470 0.014 0.000 0.305 122 S C -0.169 174.426 174.600 -0.009 0.000 1.094 122 S CA -0.815 57.379 58.200 -0.010 0.000 0.983 122 S CB 2.619 65.812 63.200 -0.012 0.000 1.101 122 S HN -0.163 nan 8.310 nan 0.000 0.514 123 D N 1.231 121.626 120.400 -0.008 0.000 3.008 123 D HA 0.378 5.026 4.640 0.014 0.000 0.312 123 D C -0.852 175.444 176.300 -0.007 0.000 1.361 123 D CA 0.118 54.115 54.000 -0.005 0.000 0.858 123 D CB 1.053 41.852 40.800 -0.001 0.000 1.098 123 D HN 0.321 nan 8.370 nan 0.000 0.482 124 V N -0.146 119.763 119.914 -0.009 0.000 2.932 124 V HA 0.476 4.605 4.120 0.014 0.000 0.307 124 V C -1.149 174.939 176.094 -0.010 0.000 1.147 124 V CA -0.170 62.124 62.300 -0.009 0.000 0.951 124 V CB 2.557 34.372 31.823 -0.013 0.000 1.031 124 V HN 0.028 nan 8.190 nan 0.000 0.426 125 T N 5.688 120.238 114.554 -0.006 0.000 2.824 125 T HA 0.634 4.992 4.350 0.014 0.000 0.282 125 T C -0.835 173.852 174.700 -0.022 0.000 0.993 125 T CA -0.435 61.656 62.100 -0.014 0.000 0.967 125 T CB 1.516 70.385 68.868 0.001 0.000 0.960 125 T HN 0.801 nan 8.240 nan 0.000 0.441 126 E N 1.016 121.186 120.200 -0.049 0.000 2.339 126 E HA 0.704 5.062 4.350 0.014 0.000 0.262 126 E C -1.085 175.416 176.600 -0.166 0.000 0.934 126 E CA -1.024 55.336 56.400 -0.066 0.000 0.802 126 E CB 2.119 31.797 29.700 -0.038 0.000 1.275 126 E HN 0.230 nan 8.360 nan 0.000 0.427 127 V N 2.178 121.923 119.914 -0.282 0.000 2.459 127 V HA 0.277 4.406 4.120 0.014 0.000 0.295 127 V C -0.282 175.394 176.094 -0.696 0.000 1.029 127 V CA -0.811 61.111 62.300 -0.631 0.000 0.874 127 V CB 1.518 32.628 31.823 -1.188 0.000 0.985 127 V HN 0.615 nan 8.190 nan 0.000 0.438 128 M N 4.068 123.361 119.600 -0.513 0.000 2.146 128 M HA 0.301 4.789 4.480 0.014 0.000 0.352 128 M C -0.810 175.251 176.300 -0.399 0.000 1.343 128 M CA 0.095 55.199 55.300 -0.328 0.000 1.115 128 M CB 0.309 32.808 32.600 -0.169 0.000 1.657 128 M HN 0.614 nan 8.290 nan 0.000 0.471 129 W N 2.108 123.394 121.300 -0.023 0.000 2.512 129 W HA 0.534 5.204 4.660 0.017 0.000 0.335 129 W C 0.131 176.644 176.519 -0.010 0.000 1.088 129 W CA -0.488 56.846 57.345 -0.019 0.000 1.236 129 W CB 1.033 30.482 29.460 -0.018 0.000 1.307 129 W HN 0.496 nan 8.180 nan 0.000 0.567 130 Q N 3.151 123.106 119.800 0.259 0.000 2.323 130 Q HA 0.461 4.810 4.340 0.014 0.000 0.271 130 Q C -2.665 173.425 176.000 0.151 0.000 1.048 130 Q CA -2.206 53.690 55.803 0.156 0.000 0.792 130 Q CB 2.352 31.150 28.738 0.099 0.000 1.280 130 Q HN 0.023 nan 8.270 nan 0.000 0.441 131 P HA -0.015 nan 4.420 nan 0.000 0.271 131 P C 0.001 177.365 177.300 0.107 0.000 1.216 131 P CA -0.140 63.020 63.100 0.101 0.000 0.771 131 P CB 1.033 32.782 31.700 0.082 0.000 0.864 132 V N 1.136 121.128 119.914 0.130 0.000 3.645 132 V HA 0.380 4.508 4.120 0.014 0.000 0.275 132 V C 0.154 176.333 176.094 0.141 0.000 1.356 132 V CA 0.298 62.681 62.300 0.139 0.000 1.051 132 V CB -0.106 31.817 31.823 0.167 0.000 0.828 132 V HN 0.294 nan 8.190 nan 0.000 0.441 133 L N 1.242 122.561 121.223 0.161 0.000 2.505 133 L HA 0.731 5.079 4.340 0.014 0.000 0.266 133 L C -0.893 176.055 176.870 0.131 0.000 0.954 133 L CA -0.673 54.248 54.840 0.136 0.000 0.852 133 L CB 2.019 44.164 42.059 0.143 0.000 1.282 133 L HN 0.321 nan 8.230 nan 0.000 0.403 134 R N 3.606 124.166 120.500 0.100 0.000 2.538 134 R HA 0.792 5.141 4.340 0.014 0.000 0.292 134 R C -1.447 174.901 176.300 0.080 0.000 1.008 134 R CA -0.816 55.338 56.100 0.091 0.000 0.896 134 R CB 1.543 31.887 30.300 0.073 0.000 1.187 134 R HN 0.673 nan 8.270 nan 0.000 0.440 135 R N 1.842 122.395 120.500 0.087 0.000 2.621 135 R HA 0.606 4.954 4.340 0.014 0.000 0.284 135 R C -0.811 175.535 176.300 0.078 0.000 0.998 135 R CA 0.563 56.709 56.100 0.076 0.000 0.895 135 R CB 2.029 32.376 30.300 0.079 0.000 1.195 135 R HN 0.926 nan 8.270 nan 0.000 0.450 136 G N 2.156 110.993 108.800 0.061 0.000 2.782 136 G HA2 -0.243 3.726 3.960 0.014 0.000 0.228 136 G HA3 -0.243 3.726 3.960 0.014 0.000 0.228 136 G C -0.946 173.995 174.900 0.067 0.000 1.372 136 G CA -0.606 44.528 45.100 0.057 0.000 0.862 136 G HN 0.568 nan 8.290 nan 0.000 0.547 137 R N -0.372 120.169 120.500 0.069 0.000 2.643 137 R HA 0.627 4.976 4.340 0.014 0.000 0.272 137 R C 1.226 177.602 176.300 0.127 0.000 0.995 137 R CA 0.359 56.511 56.100 0.087 0.000 1.032 137 R CB 1.402 31.742 30.300 0.067 0.000 1.126 137 R HN 2.005 nan 8.270 nan 0.000 0.505 138 G N 0.570 109.470 108.800 0.167 0.000 2.901 138 G HA2 -0.093 3.875 3.960 0.014 0.000 0.194 138 G HA3 -0.093 3.875 3.960 0.014 0.000 0.194 138 G C -0.475 174.500 174.900 0.125 0.000 1.020 138 G CA -0.633 44.593 45.100 0.211 0.000 0.787 138 G HN 0.346 nan 8.290 nan 0.000 0.477 139 L N 0.263 121.509 121.223 0.039 0.000 2.393 139 L HA 0.843 5.192 4.340 0.014 0.000 0.260 139 L C -0.839 175.972 176.870 -0.099 0.000 1.002 139 L CA -0.853 53.864 54.840 -0.205 0.000 0.818 139 L CB 2.637 44.440 42.059 -0.427 0.000 1.369 139 L HN 0.189 nan 8.230 nan 0.000 0.412 140 E N 1.344 121.414 120.200 -0.218 0.000 2.294 140 E HA 0.554 4.912 4.350 0.014 0.000 0.272 140 E C -1.302 175.219 176.600 -0.133 0.000 0.896 140 E CA -0.640 55.725 56.400 -0.058 0.000 0.802 140 E CB 2.005 31.828 29.700 0.205 0.000 1.267 140 E HN 0.702 nan 8.360 nan 0.000 0.406 141 A N 4.179 126.953 122.820 -0.076 0.000 2.450 141 A HA 0.219 4.547 4.320 0.014 0.000 0.255 141 A C -0.140 177.454 177.584 0.017 0.000 1.096 141 A CA 0.179 52.198 52.037 -0.031 0.000 0.778 141 A CB 0.393 19.415 19.000 0.036 0.000 1.031 141 A HN 0.684 nan 8.150 nan 0.000 0.494 142 Q N 2.144 121.955 119.800 0.018 0.000 3.244 142 Q HA 0.434 4.782 4.340 0.014 0.000 0.249 142 Q C 0.768 176.794 176.000 0.043 0.000 0.951 142 Q CA 0.196 56.017 55.803 0.030 0.000 0.740 142 Q CB 1.182 29.926 28.738 0.009 0.000 1.334 142 Q HN 1.582 nan 8.270 nan 0.000 0.448 143 G N 2.676 111.514 108.800 0.062 0.000 2.595 143 G HA2 -0.390 3.578 3.960 0.014 0.000 0.297 143 G HA3 -0.390 3.578 3.960 0.014 0.000 0.297 143 G C 0.448 175.402 174.900 0.090 0.000 1.181 143 G CA 0.520 45.650 45.100 0.050 0.000 0.963 143 G HN 0.674 nan 8.290 nan 0.000 0.541 144 D N 1.207 121.643 120.400 0.060 0.000 2.340 144 D HA 0.304 4.952 4.640 0.014 0.000 0.220 144 D C 1.142 177.549 176.300 0.179 0.000 1.039 144 D CA 1.142 55.195 54.000 0.088 0.000 0.866 144 D CB -0.209 40.595 40.800 0.006 0.000 0.913 144 D HN 1.109 nan 8.370 nan 0.000 0.523 145 I N -3.138 117.504 120.570 0.120 0.000 3.108 145 I HA 0.631 4.809 4.170 0.014 0.000 0.312 145 I C -0.932 175.181 176.117 -0.007 0.000 1.095 145 I CA -1.559 59.772 61.300 0.052 0.000 1.000 145 I CB 2.304 40.291 38.000 -0.021 0.000 1.229 145 I HN -0.298 nan 8.210 nan 0.000 0.454 146 V N 2.014 121.867 119.914 -0.103 0.000 2.540 146 V HA 0.649 4.777 4.120 0.014 0.000 0.302 146 V C -0.278 175.614 176.094 -0.337 0.000 1.035 146 V CA -0.594 61.565 62.300 -0.234 0.000 0.873 146 V CB 1.483 33.110 31.823 -0.328 0.000 0.992 146 V HN 0.814 nan 8.190 nan 0.000 0.428 147 R N 3.457 123.689 120.500 -0.446 0.000 2.368 147 R HA 0.630 4.978 4.340 0.014 0.000 0.302 147 R C -1.234 174.577 176.300 -0.816 0.000 1.002 147 R CA -0.267 55.435 56.100 -0.663 0.000 0.929 147 R CB 1.530 31.310 30.300 -0.866 0.000 1.073 147 R HN 0.492 nan 8.270 nan 0.000 0.464 148 V N 6.267 125.750 119.914 -0.719 0.000 2.383 148 V HA 0.203 4.331 4.120 0.014 0.000 0.275 148 V C 0.050 175.847 176.094 -0.494 0.000 1.036 148 V CA -0.261 61.700 62.300 -0.564 0.000 0.889 148 V CB 1.132 32.719 31.823 -0.393 0.000 0.985 148 V HN 0.910 nan 8.190 nan 0.000 0.459 149 W N 0.853 122.110 121.300 -0.071 0.000 2.762 149 W HA 0.225 4.892 4.660 0.011 0.000 0.265 149 W C 0.165 176.693 176.519 0.015 0.000 1.263 149 W CA -0.416 56.915 57.345 -0.023 0.000 1.411 149 W CB 0.670 30.117 29.460 -0.023 0.000 1.065 149 W HN 0.427 nan 8.180 nan 0.000 0.609 150 D N 0.061 120.607 120.400 0.244 0.000 2.408 150 D HA 0.173 4.821 4.640 0.014 0.000 0.243 150 D C -0.258 176.156 176.300 0.191 0.000 1.075 150 D CA -0.149 53.973 54.000 0.204 0.000 0.832 150 D CB 1.615 42.532 40.800 0.196 0.000 1.162 150 D HN -0.359 nan 8.370 nan 0.000 0.515 151 T N 1.152 115.781 114.554 0.126 0.000 2.928 151 T HA 0.537 4.895 4.350 0.014 0.000 0.305 151 T C 0.597 175.322 174.700 0.042 0.000 1.035 151 T CA 0.054 62.182 62.100 0.047 0.000 1.145 151 T CB 0.806 69.711 68.868 0.062 0.000 0.963 151 T HN 0.566 nan 8.240 nan 0.000 0.545 152 G N 1.725 110.512 108.800 -0.022 0.000 2.340 152 G HA2 0.459 4.427 3.960 0.014 0.000 0.299 152 G HA3 0.459 4.427 3.960 0.014 0.000 0.299 152 G C -1.741 173.154 174.900 -0.008 0.000 1.291 152 G CA -0.995 44.077 45.100 -0.046 0.000 0.841 152 G HN 0.682 nan 8.290 nan 0.000 0.500 153 I N 0.726 121.270 120.570 -0.045 0.000 2.336 153 I HA 0.476 4.654 4.170 0.014 0.000 0.292 153 I C -1.086 174.986 176.117 -0.074 0.000 0.991 153 I CA -0.589 60.752 61.300 0.068 0.000 1.227 153 I CB 1.284 39.331 38.000 0.080 0.000 1.366 153 I HN 0.371 nan 8.210 nan 0.000 0.466 154 Y N 5.736 126.116 120.300 0.132 0.000 2.409 154 Y HA 0.432 4.994 4.550 0.020 0.000 0.343 154 Y C -0.150 175.847 175.900 0.161 0.000 0.973 154 Y CA -0.768 57.434 58.100 0.169 0.000 1.064 154 Y CB 1.918 40.520 38.460 0.238 0.000 1.207 154 Y HN 0.392 nan 8.280 nan 0.000 0.452 155 L N 4.559 125.945 121.223 0.271 0.000 2.360 155 L HA 0.423 4.771 4.340 0.014 0.000 0.276 155 L C -1.513 175.497 176.870 0.233 0.000 1.121 155 L CA -0.432 54.532 54.840 0.206 0.000 0.845 155 L CB 0.275 42.426 42.059 0.153 0.000 1.143 155 L HN 0.577 nan 8.230 nan 0.000 0.452 156 L N 6.253 127.590 121.223 0.190 0.000 2.362 156 L HA 0.523 4.871 4.340 0.014 0.000 0.275 156 L C -0.916 175.962 176.870 0.015 0.000 0.998 156 L CA -0.194 54.613 54.840 -0.056 0.000 0.820 156 L CB 1.717 43.823 42.059 0.079 0.000 1.270 156 L HN 0.532 nan 8.230 nan 0.000 0.415 157 Y N 0.781 120.985 120.300 -0.161 0.000 2.553 157 Y HA 0.876 5.433 4.550 0.012 0.000 0.347 157 Y C -0.552 175.237 175.900 -0.185 0.000 1.019 157 Y CA -1.239 56.744 58.100 -0.195 0.000 1.032 157 Y CB 2.120 40.537 38.460 -0.071 0.000 1.284 157 Y HN 0.451 nan 8.280 nan 0.000 0.466 158 S N 2.158 117.760 115.700 -0.163 0.000 2.572 158 S HA 0.425 4.904 4.470 0.014 0.000 0.274 158 S C -1.847 172.565 174.600 -0.312 0.000 1.150 158 S CA -0.536 57.553 58.200 -0.185 0.000 0.944 158 S CB 1.612 64.786 63.200 -0.042 0.000 1.071 158 S HN 0.937 nan 8.310 nan 0.000 0.479 159 Q N 3.358 122.902 119.800 -0.427 0.000 2.375 159 Q HA 0.783 5.131 4.340 0.014 0.000 0.271 159 Q C -1.869 173.931 176.000 -0.334 0.000 1.074 159 Q CA -0.732 54.814 55.803 -0.428 0.000 0.808 159 Q CB 1.991 30.259 28.738 -0.784 0.000 1.327 159 Q HN 0.582 nan 8.270 nan 0.000 0.441 160 V N 3.768 123.545 119.914 -0.229 0.000 2.709 160 V HA 0.441 4.569 4.120 0.014 0.000 0.308 160 V C -1.160 174.667 176.094 -0.445 0.000 1.062 160 V CA -0.887 61.189 62.300 -0.373 0.000 0.901 160 V CB 1.732 33.252 31.823 -0.505 0.000 1.003 160 V HN 0.740 nan 8.190 nan 0.000 0.425 161 L N 5.231 126.198 121.223 -0.427 0.000 2.287 161 L HA 0.703 5.052 4.340 0.014 0.000 0.287 161 L C -1.155 175.504 176.870 -0.352 0.000 1.022 161 L CA 0.231 54.930 54.840 -0.236 0.000 0.814 161 L CB 0.632 42.658 42.059 -0.055 0.000 1.217 161 L HN 0.436 nan 8.230 nan 0.000 0.420 162 F N 4.014 124.005 119.950 0.068 0.000 2.450 162 F HA 0.419 4.955 4.527 0.014 0.000 0.332 162 F C -0.037 175.818 175.800 0.091 0.000 1.093 162 F CA -0.421 57.611 58.000 0.053 0.000 1.003 162 F CB 1.212 40.222 39.000 0.016 0.000 1.151 162 F HN 0.514 nan 8.300 nan 0.000 0.474 163 H N 2.608 121.732 119.070 0.091 0.000 2.675 163 H HA 0.373 4.938 4.556 0.014 0.000 0.258 163 H C -1.758 173.509 175.328 -0.101 0.000 1.271 163 H CA -0.879 55.079 56.048 -0.149 0.000 1.462 163 H CB 0.171 29.800 29.762 -0.221 0.000 1.467 163 H HN 0.545 nan 8.280 nan 0.000 0.501 164 D N 3.339 123.705 120.400 -0.056 0.000 2.937 164 D HA 0.035 4.683 4.640 0.014 0.000 0.215 164 D C 0.766 177.017 176.300 -0.081 0.000 1.274 164 D CA -0.349 53.593 54.000 -0.096 0.000 0.869 164 D CB 1.854 42.645 40.800 -0.015 0.000 1.675 164 D HN 0.295 nan 8.370 nan 0.000 0.538 165 V N 0.874 120.737 119.914 -0.085 0.000 3.623 165 V HA 0.204 4.332 4.120 0.014 0.000 0.271 165 V C 0.810 176.895 176.094 -0.014 0.000 1.248 165 V CA 0.361 62.636 62.300 -0.041 0.000 1.156 165 V CB -0.644 31.160 31.823 -0.032 0.000 0.870 165 V HN 0.487 nan 8.190 nan 0.000 0.453 166 T N 3.148 117.682 114.554 -0.033 0.000 2.933 166 T HA 0.110 4.468 4.350 0.014 0.000 0.306 166 T C 0.828 175.523 174.700 -0.009 0.000 1.045 166 T CA 0.832 62.937 62.100 0.009 0.000 1.143 166 T CB 0.407 69.248 68.868 -0.046 0.000 1.003 166 T HN 0.664 nan 8.240 nan 0.000 0.540 167 F N 2.144 122.051 119.950 -0.073 0.000 2.115 167 F HA -0.046 4.489 4.527 0.015 0.000 0.300 167 F C 1.037 176.793 175.800 -0.073 0.000 1.092 167 F CA 0.818 58.782 58.000 -0.060 0.000 1.245 167 F CB -1.333 37.640 39.000 -0.045 0.000 0.995 167 F HN 0.547 nan 8.300 nan 0.000 0.481 168 T N -1.234 112.688 114.554 -1.055 0.000 2.909 168 T HA 0.675 5.034 4.350 0.014 0.000 0.299 168 T C -0.638 173.677 174.700 -0.642 0.000 1.073 168 T CA -1.015 60.616 62.100 -0.782 0.000 0.999 168 T CB 2.454 70.798 68.868 -0.874 0.000 1.098 168 T HN 0.146 nan 8.240 nan 0.000 0.477 169 M N 1.004 120.263 119.600 -0.569 0.000 2.631 169 M HA 0.901 5.389 4.480 0.014 0.000 0.288 169 M C 0.354 176.268 176.300 -0.644 0.000 1.260 169 M CA -0.262 54.570 55.300 -0.779 0.000 0.842 169 M CB 1.883 33.676 32.600 -1.344 0.000 1.743 169 M HN 1.358 nan 8.290 nan 0.000 0.461 170 G N 1.067 109.533 108.800 -0.556 0.000 2.333 170 G HA2 0.418 4.387 3.960 0.014 0.000 0.288 170 G HA3 0.418 4.387 3.960 0.014 0.000 0.288 170 G C -2.311 172.670 174.900 0.135 0.000 1.286 170 G CA -0.594 44.478 45.100 -0.047 0.000 0.865 170 G HN 0.815 nan 8.290 nan 0.000 0.506 171 Q N -0.850 119.024 119.800 0.123 0.000 2.421 171 Q HA 0.715 5.063 4.340 0.014 0.000 0.280 171 Q C -1.728 174.261 176.000 -0.019 0.000 1.085 171 Q CA -0.970 54.879 55.803 0.077 0.000 0.807 171 Q CB 2.400 31.198 28.738 0.100 0.000 1.405 171 Q HN 0.890 nan 8.270 nan 0.000 0.419 172 V N 1.392 121.261 119.914 -0.076 0.000 2.444 172 V HA 0.429 4.557 4.120 0.014 0.000 0.294 172 V C -0.419 175.517 176.094 -0.263 0.000 1.022 172 V CA -0.762 61.446 62.300 -0.154 0.000 0.850 172 V CB 1.679 33.438 31.823 -0.108 0.000 0.992 172 V HN 0.635 nan 8.190 nan 0.000 0.426 173 V N 3.991 123.607 119.914 -0.497 0.000 2.370 173 V HA 0.659 4.787 4.120 0.014 0.000 0.283 173 V C 0.129 175.901 176.094 -0.537 0.000 1.023 173 V CA -0.008 61.912 62.300 -0.632 0.000 0.857 173 V CB 1.612 32.711 31.823 -1.207 0.000 0.985 173 V HN 0.937 nan 8.190 nan 0.000 0.443 174 S N 3.892 119.377 115.700 -0.357 0.000 2.599 174 S HA 0.785 5.263 4.470 0.014 0.000 0.287 174 S C -0.593 173.874 174.600 -0.222 0.000 1.105 174 S CA -1.011 57.029 58.200 -0.268 0.000 0.899 174 S CB 2.295 65.390 63.200 -0.176 0.000 1.100 174 S HN 0.902 nan 8.310 nan 0.000 0.482 175 R N 0.547 120.940 120.500 -0.179 0.000 2.670 175 R HA 0.709 5.057 4.340 0.014 0.000 0.289 175 R C -1.339 174.909 176.300 -0.087 0.000 0.965 175 R CA -0.736 55.286 56.100 -0.129 0.000 0.899 175 R CB 1.385 31.618 30.300 -0.111 0.000 1.173 175 R HN 0.517 nan 8.270 nan 0.000 0.456 176 E N 1.476 121.629 120.200 -0.078 0.000 2.218 176 E HA 0.535 4.894 4.350 0.014 0.000 0.263 176 E C -0.912 175.658 176.600 -0.050 0.000 0.879 176 E CA -1.118 55.247 56.400 -0.058 0.000 0.762 176 E CB 2.357 32.020 29.700 -0.061 0.000 1.166 176 E HN 0.909 nan 8.360 nan 0.000 0.415 177 G N 1.262 110.043 108.800 -0.032 0.000 2.579 177 G HA2 0.268 4.236 3.960 0.014 0.000 0.292 177 G HA3 0.268 4.236 3.960 0.014 0.000 0.292 177 G C -0.856 174.028 174.900 -0.027 0.000 1.484 177 G CA -0.749 44.334 45.100 -0.028 0.000 0.813 177 G HN 0.464 nan 8.290 nan 0.000 0.515 178 Q N -1.060 118.721 119.800 -0.032 0.000 2.475 178 Q HA -0.118 4.231 4.340 0.014 0.000 0.280 178 Q C 1.505 177.490 176.000 -0.024 0.000 1.234 178 Q CA 2.202 57.984 55.803 -0.034 0.000 0.873 178 Q CB -1.453 27.251 28.738 -0.056 0.000 1.256 178 Q HN 2.705 nan 8.270 nan 0.000 0.475 179 G N -1.040 107.748 108.800 -0.020 0.000 2.166 179 G HA2 -0.388 3.581 3.960 0.014 0.000 0.260 179 G HA3 -0.388 3.581 3.960 0.014 0.000 0.260 179 G C 0.080 174.970 174.900 -0.015 0.000 0.986 179 G CA 0.637 45.727 45.100 -0.016 0.000 0.683 179 G HN 0.347 nan 8.290 nan 0.000 0.527 180 R N -0.723 119.767 120.500 -0.016 0.000 2.750 180 R HA 0.627 4.975 4.340 0.014 0.000 0.281 180 R C -0.034 176.254 176.300 -0.019 0.000 0.972 180 R CA -0.953 55.139 56.100 -0.014 0.000 0.912 180 R CB 1.611 31.907 30.300 -0.006 0.000 1.187 180 R HN 0.226 nan 8.270 nan 0.000 0.464 181 R N 1.671 122.158 120.500 -0.023 0.000 2.460 181 R HA 0.244 4.592 4.340 0.014 0.000 0.303 181 R C -1.091 175.190 176.300 -0.032 0.000 0.968 181 R CA -0.340 55.739 56.100 -0.035 0.000 0.889 181 R CB 1.551 31.828 30.300 -0.038 0.000 1.123 181 R HN 0.699 nan 8.270 nan 0.000 0.455 182 E N 2.800 122.972 120.200 -0.046 0.000 2.260 182 E HA 0.205 4.564 4.350 0.014 0.000 0.266 182 E C -1.367 175.178 176.600 -0.092 0.000 0.887 182 E CA -0.649 55.725 56.400 -0.043 0.000 0.777 182 E CB 1.846 31.537 29.700 -0.015 0.000 1.205 182 E HN 0.532 nan 8.360 nan 0.000 0.414 183 T N 5.349 119.851 114.554 -0.087 0.000 2.814 183 T HA 0.167 4.525 4.350 0.014 0.000 0.297 183 T C 1.278 175.884 174.700 -0.157 0.000 0.956 183 T CA -0.059 61.960 62.100 -0.134 0.000 1.123 183 T CB 0.586 69.401 68.868 -0.088 0.000 0.902 183 T HN 0.492 nan 8.240 nan 0.000 0.528 184 L N 2.596 123.628 121.223 -0.319 0.000 2.130 184 L HA 0.340 4.688 4.340 0.014 0.000 0.200 184 L C 0.330 177.163 176.870 -0.062 0.000 1.075 184 L CA 0.630 55.190 54.840 -0.468 0.000 0.768 184 L CB -0.005 41.404 42.059 -1.082 0.000 0.933 184 L HN 0.688 nan 8.230 nan 0.000 0.451 185 F N -0.940 118.907 119.950 -0.172 0.000 2.713 185 F HA 0.653 5.188 4.527 0.014 0.000 0.311 185 F C -0.859 174.912 175.800 -0.049 0.000 1.141 185 F CA -1.502 56.479 58.000 -0.031 0.000 0.939 185 F CB 1.116 40.151 39.000 0.059 0.000 1.325 185 F HN -0.139 nan 8.300 nan 0.000 0.453 186 R N 0.804 121.421 120.500 0.195 0.000 2.836 186 R HA 0.846 5.194 4.340 0.014 0.000 0.269 186 R C -2.019 174.390 176.300 0.182 0.000 1.010 186 R CA -0.823 55.342 56.100 0.108 0.000 0.930 186 R CB 1.584 31.894 30.300 0.016 0.000 1.218 186 R HN 0.972 nan 8.270 nan 0.000 0.473 187 c N 2.165 120.845 118.600 0.135 0.000 2.441 187 c HA 0.737 5.315 4.570 0.014 0.000 0.318 187 c C -0.779 173.349 174.090 0.064 0.000 1.222 187 c CA -0.510 55.893 56.329 0.123 0.000 1.474 187 c CB 0.219 42.821 42.510 0.154 0.000 2.125 187 c HN 0.804 nan 8.230 nan 0.000 0.479 188 I N 4.833 125.423 120.570 0.034 0.000 2.533 188 I HA 0.537 4.716 4.170 0.014 0.000 0.290 188 I C -0.540 175.557 176.117 -0.033 0.000 1.056 188 I CA -0.471 60.809 61.300 -0.033 0.000 1.057 188 I CB 1.831 39.802 38.000 -0.048 0.000 1.240 188 I HN 0.472 nan 8.210 nan 0.000 0.423 189 R N 3.556 124.002 120.500 -0.090 0.000 2.532 189 R HA 0.422 4.771 4.340 0.014 0.000 0.297 189 R C -0.760 175.461 176.300 -0.131 0.000 0.984 189 R CA -0.406 55.655 56.100 -0.065 0.000 0.884 189 R CB 1.943 32.239 30.300 -0.007 0.000 1.182 189 R HN 0.632 nan 8.270 nan 0.000 0.442 190 S N 4.388 120.039 115.700 -0.083 0.000 2.549 190 S HA 0.400 4.879 4.470 0.014 0.000 0.283 190 S C -0.227 174.343 174.600 -0.050 0.000 1.320 190 S CA -0.258 57.895 58.200 -0.079 0.000 1.058 190 S CB 0.216 63.404 63.200 -0.021 0.000 0.882 190 S HN 0.460 nan 8.310 nan 0.000 0.498 191 M N 5.559 125.126 119.600 -0.055 0.000 2.456 191 M HA 0.472 4.960 4.480 0.014 0.000 0.324 191 M C -2.288 174.021 176.300 0.016 0.000 1.124 191 M CA -2.743 52.545 55.300 -0.020 0.000 0.959 191 M CB 0.878 33.445 32.600 -0.055 0.000 1.692 191 M HN 0.471 nan 8.290 nan 0.000 0.444 192 P HA 0.229 nan 4.420 nan 0.000 0.274 192 P C 0.415 177.736 177.300 0.034 0.000 1.246 192 P CA -0.194 62.930 63.100 0.041 0.000 0.795 192 P CB 0.393 32.126 31.700 0.054 0.000 1.006 193 S N -1.508 114.212 115.700 0.034 0.000 2.496 193 S HA -0.041 4.437 4.470 0.014 0.000 0.224 193 S C 0.685 175.298 174.600 0.021 0.000 0.996 193 S CA 0.217 58.432 58.200 0.026 0.000 0.927 193 S CB -0.518 62.697 63.200 0.025 0.000 0.774 193 S HN 0.478 nan 8.310 nan 0.000 0.524 194 D N 3.076 123.495 120.400 0.032 0.000 2.325 194 D HA 0.305 4.954 4.640 0.014 0.000 0.251 194 D C -1.823 174.504 176.300 0.045 0.000 1.196 194 D CA -2.364 51.660 54.000 0.039 0.000 0.866 194 D CB 1.635 42.465 40.800 0.050 0.000 1.101 194 D HN 0.010 nan 8.370 nan 0.000 0.476 195 P HA -0.084 nan 4.420 nan 0.000 0.218 195 P C 0.602 177.979 177.300 0.127 0.000 1.149 195 P CA 0.747 63.862 63.100 0.025 0.000 0.817 195 P CB 0.355 32.047 31.700 -0.014 0.000 0.785 196 D N -0.754 119.728 120.400 0.137 0.000 2.310 196 D HA -0.093 4.555 4.640 0.014 0.000 0.212 196 D C 1.632 178.090 176.300 0.265 0.000 0.965 196 D CA 0.892 55.013 54.000 0.200 0.000 0.879 196 D CB -0.150 40.730 40.800 0.135 0.000 0.921 196 D HN 0.307 nan 8.370 nan 0.000 0.510 197 R N -0.085 120.534 120.500 0.199 0.000 2.404 197 R HA 0.294 4.642 4.340 0.014 0.000 0.237 197 R C 0.693 177.135 176.300 0.236 0.000 0.907 197 R CA -0.052 56.183 56.100 0.225 0.000 1.063 197 R CB 0.835 31.215 30.300 0.132 0.000 1.134 197 R HN -0.099 nan 8.270 nan 0.000 0.529 198 A N 1.327 124.213 122.820 0.110 0.000 3.118 198 A HA 0.223 4.552 4.320 0.014 0.000 0.256 198 A C -1.000 176.568 177.584 -0.026 0.000 1.667 198 A CA -0.018 52.047 52.037 0.047 0.000 1.338 198 A CB -0.557 18.447 19.000 0.006 0.000 1.127 198 A HN 0.149 nan 8.150 nan 0.000 0.634 199 Y N 0.542 120.918 120.300 0.128 0.000 2.364 199 Y HA 0.559 5.117 4.550 0.014 0.000 0.340 199 Y C 0.123 176.086 175.900 0.106 0.000 0.975 199 Y CA -0.923 57.238 58.100 0.102 0.000 1.089 199 Y CB 1.799 40.257 38.460 -0.003 0.000 1.192 199 Y HN 0.468 nan 8.280 nan 0.000 0.454 200 N N 0.790 119.660 118.700 0.283 0.000 2.431 200 N HA 0.231 4.980 4.740 0.014 0.000 0.275 200 N C -1.453 174.207 175.510 0.251 0.000 1.091 200 N CA -0.556 52.630 53.050 0.228 0.000 0.922 200 N CB 2.303 40.902 38.487 0.186 0.000 1.666 200 N HN 0.613 nan 8.380 nan 0.000 0.484 201 S N -0.170 115.640 115.700 0.183 0.000 2.616 201 S HA 0.610 5.088 4.470 0.014 0.000 0.277 201 S C -0.148 174.562 174.600 0.183 0.000 1.234 201 S CA -0.555 57.735 58.200 0.150 0.000 1.028 201 S CB 1.547 64.812 63.200 0.109 0.000 0.988 201 S HN 0.570 nan 8.310 nan 0.000 0.522 202 c N 3.143 121.852 118.600 0.180 0.000 2.383 202 c HA 0.650 5.229 4.570 0.014 0.000 0.330 202 c C -1.323 172.869 174.090 0.169 0.000 1.168 202 c CA -0.591 55.860 56.329 0.203 0.000 1.374 202 c CB -0.435 42.251 42.510 0.293 0.000 2.014 202 c HN 0.921 nan 8.230 nan 0.000 0.439 203 Y N 4.039 124.373 120.300 0.057 0.000 2.393 203 Y HA 0.744 5.301 4.550 0.012 0.000 0.341 203 Y C -0.029 175.901 175.900 0.049 0.000 0.988 203 Y CA 0.157 58.281 58.100 0.040 0.000 1.078 203 Y CB 1.658 40.140 38.460 0.036 0.000 1.203 203 Y HN 0.657 nan 8.280 nan 0.000 0.453 204 S N 3.444 118.902 115.700 -0.403 0.000 2.596 204 S HA 0.950 5.429 4.470 0.014 0.000 0.270 204 S C -1.732 172.352 174.600 -0.860 0.000 1.155 204 S CA 0.055 58.035 58.200 -0.367 0.000 0.827 204 S CB 1.249 64.408 63.200 -0.068 0.000 1.130 204 S HN 1.341 nan 8.310 nan 0.000 0.467 205 A N 0.673 122.938 122.820 -0.924 0.000 2.586 205 A HA 0.950 5.278 4.320 0.014 0.000 0.291 205 A C -0.201 177.026 177.584 -0.595 0.000 1.062 205 A CA -0.111 51.437 52.037 -0.815 0.000 0.666 205 A CB 0.743 19.620 19.000 -0.206 0.000 1.281 205 A HN 1.865 nan 8.150 nan 0.000 0.421 206 G N -1.434 107.210 108.800 -0.259 0.000 2.495 206 G HA2 0.627 4.595 3.960 0.014 0.000 0.294 206 G HA3 0.627 4.595 3.960 0.014 0.000 0.294 206 G C -1.961 172.730 174.900 -0.348 0.000 1.397 206 G CA 0.008 44.956 45.100 -0.254 0.000 0.790 206 G HN 1.436 nan 8.290 nan 0.000 0.486 207 V N 0.385 119.851 119.914 -0.746 0.000 2.448 207 V HA 0.784 4.912 4.120 0.014 0.000 0.295 207 V C -1.097 174.511 176.094 -0.811 0.000 1.025 207 V CA -0.423 61.591 62.300 -0.476 0.000 0.859 207 V CB 0.836 32.519 31.823 -0.234 0.000 0.988 207 V HN 0.543 nan 8.190 nan 0.000 0.431 208 F N 1.839 121.881 119.950 0.153 0.000 2.578 208 F HA 0.427 4.963 4.527 0.015 0.000 0.311 208 F C 0.101 176.022 175.800 0.202 0.000 1.094 208 F CA -0.727 57.372 58.000 0.164 0.000 0.923 208 F CB 1.506 40.597 39.000 0.152 0.000 1.230 208 F HN 0.469 nan 8.300 nan 0.000 0.450 209 H N 4.404 123.620 119.070 0.242 0.000 2.878 209 H HA 0.469 5.032 4.556 0.012 0.000 0.290 209 H C -1.162 174.209 175.328 0.072 0.000 1.065 209 H CA 0.025 56.140 56.048 0.111 0.000 1.477 209 H CB 0.535 30.308 29.762 0.019 0.000 1.484 209 H HN 0.516 nan 8.280 nan 0.000 0.504 210 L N 5.331 126.399 121.223 -0.258 0.000 2.334 210 L HA 0.310 4.658 4.340 0.014 0.000 0.276 210 L C -0.369 176.214 176.870 -0.479 0.000 1.014 210 L CA -0.888 53.811 54.840 -0.235 0.000 0.815 210 L CB 1.955 43.940 42.059 -0.124 0.000 1.268 210 L HN 0.690 nan 8.230 nan 0.000 0.428 211 H N 0.211 119.189 119.070 -0.152 0.000 2.533 211 H HA 0.218 4.783 4.556 0.016 0.000 0.343 211 H C -0.453 174.840 175.328 -0.058 0.000 1.160 211 H CA -0.546 55.444 56.048 -0.097 0.000 1.218 211 H CB 1.613 31.354 29.762 -0.035 0.000 1.566 211 H HN 0.486 nan 8.280 nan 0.000 0.522 212 Q N 1.406 121.286 119.800 0.134 0.000 2.269 212 Q HA 0.068 4.417 4.340 0.014 0.000 0.300 212 Q C 0.654 176.699 176.000 0.075 0.000 1.070 212 Q CA 1.154 57.024 55.803 0.112 0.000 0.957 212 Q CB -0.003 28.831 28.738 0.160 0.000 1.131 212 Q HN 1.043 nan 8.270 nan 0.000 0.377 213 G N 3.436 112.233 108.800 -0.006 0.000 2.213 213 G HA2 -0.211 3.757 3.960 0.014 0.000 0.236 213 G HA3 -0.211 3.757 3.960 0.014 0.000 0.236 213 G C -0.360 174.460 174.900 -0.134 0.000 0.991 213 G CA 0.027 45.095 45.100 -0.053 0.000 0.629 213 G HN 0.713 nan 8.290 nan 0.000 0.517 214 D N 0.730 121.051 120.400 -0.131 0.000 2.400 214 D HA 0.430 5.078 4.640 0.014 0.000 0.238 214 D C 0.773 176.942 176.300 -0.218 0.000 1.157 214 D CA 0.231 54.150 54.000 -0.136 0.000 0.889 214 D CB 0.627 41.363 40.800 -0.107 0.000 1.199 214 D HN 0.130 nan 8.370 nan 0.000 0.436 215 I N 2.678 123.147 120.570 -0.169 0.000 2.378 215 I HA 0.238 4.416 4.170 0.014 0.000 0.291 215 I C -0.140 175.888 176.117 -0.149 0.000 0.992 215 I CA -0.654 60.542 61.300 -0.174 0.000 1.154 215 I CB 1.185 39.109 38.000 -0.126 0.000 1.315 215 I HN 0.122 nan 8.210 nan 0.000 0.448 216 I N 5.832 126.309 120.570 -0.154 0.000 2.321 216 I HA 0.305 4.483 4.170 0.014 0.000 0.291 216 I C 0.607 176.669 176.117 -0.091 0.000 0.998 216 I CA -0.369 60.861 61.300 -0.118 0.000 1.227 216 I CB 1.316 39.287 38.000 -0.049 0.000 1.368 216 I HN 0.557 nan 8.210 nan 0.000 0.466 217 T N 3.393 117.885 114.554 -0.104 0.000 2.885 217 T HA 0.777 5.136 4.350 0.014 0.000 0.285 217 T C -0.444 174.204 174.700 -0.087 0.000 1.019 217 T CA -0.743 61.319 62.100 -0.063 0.000 1.010 217 T CB 2.214 71.045 68.868 -0.062 0.000 1.022 217 T HN 0.185 nan 8.240 nan 0.000 0.466 218 V N 2.842 122.757 119.914 0.002 0.000 2.443 218 V HA 0.522 4.650 4.120 0.014 0.000 0.293 218 V C -0.313 175.807 176.094 0.044 0.000 1.021 218 V CA -0.788 61.514 62.300 0.004 0.000 0.848 218 V CB 1.315 33.203 31.823 0.109 0.000 0.998 218 V HN 0.890 nan 8.190 nan 0.000 0.424 219 K N 4.584 124.979 120.400 -0.008 0.000 2.324 219 K HA 0.681 5.010 4.320 0.014 0.000 0.253 219 K C -1.388 175.221 176.600 0.016 0.000 0.932 219 K CA -0.848 55.440 56.287 0.001 0.000 0.799 219 K CB 2.753 35.239 32.500 -0.023 0.000 1.154 219 K HN 0.431 nan 8.250 nan 0.000 0.425 220 I N 4.154 124.747 120.570 0.038 0.000 2.297 220 I HA 0.190 4.368 4.170 0.014 0.000 0.291 220 I C -2.077 174.050 176.117 0.017 0.000 1.033 220 I CA -2.306 59.032 61.300 0.064 0.000 1.253 220 I CB 1.153 39.241 38.000 0.147 0.000 1.396 220 I HN 0.339 nan 8.210 nan 0.000 0.476 221 P HA 0.177 nan 4.420 nan 0.000 0.237 221 P C -0.716 176.573 177.300 -0.018 0.000 1.723 221 P CA -0.062 63.027 63.100 -0.017 0.000 0.882 221 P CB 0.006 31.691 31.700 -0.026 0.000 1.810 222 R N 0.404 120.896 120.500 -0.013 0.000 2.673 222 R HA 0.681 5.030 4.340 0.014 0.000 0.281 222 R C -0.432 175.867 176.300 -0.002 0.000 0.991 222 R CA -0.780 55.314 56.100 -0.009 0.000 0.896 222 R CB 1.287 31.572 30.300 -0.026 0.000 1.201 222 R HN -0.017 nan 8.270 nan 0.000 0.457 223 A N 1.871 124.690 122.820 -0.002 0.000 2.462 223 A HA 0.217 4.545 4.320 0.014 0.000 0.243 223 A C -0.276 177.305 177.584 -0.005 0.000 1.076 223 A CA 0.086 52.120 52.037 -0.005 0.000 0.773 223 A CB -0.402 18.594 19.000 -0.006 0.000 1.010 223 A HN 0.985 nan 8.150 nan 0.000 0.493 224 N N -0.783 117.913 118.700 -0.008 0.000 2.725 224 N HA -0.155 4.593 4.740 0.014 0.000 0.251 224 N C 0.083 175.593 175.510 0.000 0.000 1.031 224 N CA 0.192 53.236 53.050 -0.009 0.000 0.720 224 N CB -1.285 37.193 38.487 -0.014 0.000 0.930 224 N HN 1.127 nan 8.380 nan 0.000 0.543 225 A N 0.570 123.400 122.820 0.018 0.000 2.462 225 A HA 0.245 4.574 4.320 0.014 0.000 0.243 225 A C 0.533 178.153 177.584 0.061 0.000 1.076 225 A CA 0.293 52.365 52.037 0.059 0.000 0.773 225 A CB 0.411 19.485 19.000 0.124 0.000 1.010 225 A HN 0.313 nan 8.150 nan 0.000 0.493 226 K N 1.706 122.156 120.400 0.084 0.000 2.296 226 K HA 0.448 4.777 4.320 0.014 0.000 0.257 226 K C -0.788 175.877 176.600 0.108 0.000 1.088 226 K CA 0.081 56.397 56.287 0.050 0.000 0.980 226 K CB 0.295 32.783 32.500 -0.020 0.000 1.430 226 K HN 0.619 nan 8.250 nan 0.000 0.441 227 L N -1.443 119.797 121.223 0.029 0.000 2.333 227 L HA 0.642 4.990 4.340 0.014 0.000 0.263 227 L C -0.057 176.763 176.870 -0.083 0.000 1.014 227 L CA -0.869 53.923 54.840 -0.081 0.000 0.820 227 L CB 2.000 43.911 42.059 -0.247 0.000 1.352 227 L HN 0.126 nan 8.230 nan 0.000 0.421 228 S N 0.646 116.284 115.700 -0.103 0.000 2.548 228 S HA 0.454 4.933 4.470 0.014 0.000 0.277 228 S C 0.702 175.244 174.600 -0.096 0.000 1.315 228 S CA -0.585 57.581 58.200 -0.058 0.000 1.050 228 S CB 0.341 63.525 63.200 -0.026 0.000 0.918 228 S HN 0.716 nan 8.310 nan 0.000 0.497 229 L N 3.594 124.769 121.223 -0.079 0.000 2.592 229 L HA 0.185 4.533 4.340 0.014 0.000 0.227 229 L C 1.277 178.098 176.870 -0.083 0.000 1.127 229 L CA -0.127 54.655 54.840 -0.097 0.000 0.884 229 L CB -0.186 41.820 42.059 -0.087 0.000 1.065 229 L HN 0.594 nan 8.230 nan 0.000 0.457 230 S N 1.544 117.187 115.700 -0.096 0.000 2.537 230 S HA 0.079 4.558 4.470 0.014 0.000 0.286 230 S C -1.029 173.472 174.600 -0.165 0.000 1.299 230 S CA -1.140 56.945 58.200 -0.192 0.000 1.067 230 S CB 0.759 63.797 63.200 -0.270 0.000 0.864 230 S HN 0.057 nan 8.310 nan 0.000 0.494 231 P HA -0.097 nan 4.420 nan 0.000 0.226 231 P C 0.649 178.063 177.300 0.190 0.000 1.153 231 P CA 1.137 64.270 63.100 0.054 0.000 0.777 231 P CB -0.240 31.512 31.700 0.087 0.000 0.794 232 H N -2.652 116.562 119.070 0.240 0.000 2.551 232 H HA 0.362 4.926 4.556 0.013 0.000 0.271 232 H C 1.653 177.200 175.328 0.365 0.000 0.984 232 H CA 0.645 56.862 56.048 0.282 0.000 1.164 232 H CB -0.466 29.385 29.762 0.148 0.000 1.437 232 H HN 0.083 nan 8.280 nan 0.000 0.550 233 G N 0.805 109.730 108.800 0.209 0.000 2.576 233 G HA2 0.021 3.989 3.960 0.014 0.000 0.210 233 G HA3 0.021 3.989 3.960 0.014 0.000 0.210 233 G C 0.190 175.126 174.900 0.060 0.000 1.143 233 G CA 0.226 45.421 45.100 0.158 0.000 0.819 233 G HN 0.289 nan 8.290 nan 0.000 0.534 234 T N 0.953 115.560 114.554 0.089 0.000 2.881 234 T HA 0.590 4.948 4.350 0.014 0.000 0.291 234 T C -1.370 173.474 174.700 0.239 0.000 0.990 234 T CA -0.379 61.709 62.100 -0.021 0.000 0.976 234 T CB 1.433 70.267 68.868 -0.057 0.000 0.970 234 T HN 0.316 nan 8.240 nan 0.000 0.438 235 F N 1.779 121.874 119.950 0.241 0.000 2.713 235 F HA 0.889 5.425 4.527 0.015 0.000 0.311 235 F C -2.273 173.444 175.800 -0.139 0.000 1.141 235 F CA -1.663 56.418 58.000 0.136 0.000 0.939 235 F CB 1.124 40.170 39.000 0.077 0.000 1.325 235 F HN 0.444 nan 8.300 nan 0.000 0.453 236 L N 1.277 122.330 121.223 -0.283 0.000 2.455 236 L HA 0.997 5.345 4.340 0.014 0.000 0.264 236 L C -0.738 175.741 176.870 -0.651 0.000 0.968 236 L CA -0.187 54.256 54.840 -0.662 0.000 0.827 236 L CB 2.066 43.339 42.059 -1.310 0.000 1.317 236 L HN 1.185 nan 8.230 nan 0.000 0.407 237 G N 2.532 110.677 108.800 -1.091 0.000 2.690 237 G HA2 0.727 4.695 3.960 0.014 0.000 0.291 237 G HA3 0.727 4.695 3.960 0.014 0.000 0.291 237 G C -2.086 172.235 174.900 -0.965 0.000 1.403 237 G CA -0.453 44.056 45.100 -0.985 0.000 0.864 237 G HN 0.341 nan 8.290 nan 0.000 0.480 238 F N -0.350 119.488 119.950 -0.186 0.000 2.569 238 F HA 0.613 5.147 4.527 0.011 0.000 0.312 238 F C -0.235 175.681 175.800 0.193 0.000 1.109 238 F CA -0.880 57.142 58.000 0.035 0.000 0.919 238 F CB 2.894 41.902 39.000 0.014 0.000 1.211 238 F HN 0.311 nan 8.300 nan 0.000 0.446 239 V N 2.584 122.745 119.914 0.413 0.000 2.483 239 V HA 0.353 4.481 4.120 0.014 0.000 0.297 239 V C -0.367 175.889 176.094 0.269 0.000 1.027 239 V CA -1.259 61.225 62.300 0.306 0.000 0.855 239 V CB 1.849 33.786 31.823 0.191 0.000 0.995 239 V HN 0.656 nan 8.190 nan 0.000 0.424 240 K N 4.823 125.332 120.400 0.182 0.000 2.349 240 K HA 0.526 4.855 4.320 0.014 0.000 0.288 240 K C -0.624 176.008 176.600 0.053 0.000 1.058 240 K CA -0.288 55.906 56.287 -0.155 0.000 0.953 240 K CB 0.529 32.882 32.500 -0.244 0.000 0.997 240 K HN 0.580 nan 8.250 nan 0.000 0.477 241 L N 0.000 121.206 121.223 -0.028 0.000 2.949 241 L HA 0.000 4.348 4.340 0.014 0.000 0.249 241 L CA 0.000 54.907 54.840 0.111 0.000 0.813 241 L CB 0.000 42.072 42.059 0.021 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502