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 2wnv_1_E DATA FIRST_RESID 93 DATA SEQUENCE QKIAFSATRT IXXPLRRDQT IRFDHVITNM NNNYEPRSGK FTCKVPGLYY DATA SEQUENCE FTYHASSRGN LcVNLMRGRE RAQKVVTFcD YAYNTFQVTT GGMVLKLEQG DATA SEQUENCE ENVFLQATDK NSLLGMEGAN SIFSGFLLFP DM 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 93 Q HA 0.000 nan 4.340 nan 0.000 0.214 93 Q C 0.000 176.016 176.000 0.027 0.000 1.003 93 Q CA 0.000 55.823 55.803 0.034 0.000 1.022 93 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 94 K N 1.817 122.240 120.400 0.038 0.000 2.300 94 K HA 0.691 5.009 4.320 -0.003 0.000 0.264 94 K C -0.531 176.118 176.600 0.081 0.000 1.083 94 K CA -0.345 55.962 56.287 0.034 0.000 0.958 94 K CB 0.582 33.093 32.500 0.020 0.000 1.318 94 K HN 0.667 nan 8.250 nan 0.000 0.448 95 I N 2.287 122.923 120.570 0.109 0.000 2.410 95 I HA 0.501 4.669 4.170 -0.003 0.000 0.286 95 I C -0.640 175.608 176.117 0.219 0.000 1.009 95 I CA -0.659 60.773 61.300 0.220 0.000 1.111 95 I CB 1.865 40.074 38.000 0.348 0.000 1.262 95 I HN 0.524 nan 8.210 nan 0.000 0.443 96 A N 6.417 129.375 122.820 0.230 0.000 2.577 96 A HA 0.843 5.161 4.320 -0.003 0.000 0.297 96 A C -1.413 176.298 177.584 0.211 0.000 1.060 96 A CA -0.480 51.650 52.037 0.154 0.000 0.697 96 A CB 1.357 20.380 19.000 0.039 0.000 1.281 96 A HN 0.667 nan 8.150 nan 0.000 0.402 97 F N -0.259 119.674 119.950 -0.030 0.000 2.601 97 F HA 0.899 5.425 4.527 -0.002 0.000 0.309 97 F C -0.521 175.156 175.800 -0.204 0.000 1.089 97 F CA -0.744 57.200 58.000 -0.094 0.000 0.940 97 F CB 1.894 40.839 39.000 -0.092 0.000 1.273 97 F HN 0.375 nan 8.300 nan 0.000 0.450 98 S N 1.862 117.500 115.700 -0.105 0.000 2.614 98 S HA 0.886 5.355 4.470 -0.003 0.000 0.288 98 S C -1.134 173.469 174.600 0.004 0.000 1.137 98 S CA -0.518 57.590 58.200 -0.154 0.000 0.992 98 S CB 1.527 64.671 63.200 -0.093 0.000 1.026 98 S HN 1.120 nan 8.310 nan 0.000 0.486 99 A N 2.423 125.256 122.820 0.020 0.000 2.455 99 A HA 0.832 5.150 4.320 -0.003 0.000 0.300 99 A C -0.081 177.705 177.584 0.336 0.000 1.040 99 A CA -0.811 51.333 52.037 0.178 0.000 0.697 99 A CB 1.159 20.274 19.000 0.192 0.000 1.265 99 A HN 0.703 nan 8.150 nan 0.000 0.407 100 T N -0.576 114.234 114.554 0.426 0.000 2.944 100 T HA 0.695 5.043 4.350 -0.003 0.000 0.284 100 T C 0.022 175.020 174.700 0.496 0.000 1.010 100 T CA -0.737 61.654 62.100 0.486 0.000 1.025 100 T CB 1.266 70.340 68.868 0.344 0.000 1.079 100 T HN 0.771 nan 8.240 nan 0.000 0.516 101 R N 0.638 121.364 120.500 0.377 0.000 2.294 101 R HA 0.449 4.787 4.340 -0.003 0.000 0.319 101 R C 0.732 177.079 176.300 0.079 0.000 0.984 101 R CA -0.321 55.839 56.100 0.099 0.000 0.861 101 R CB 0.832 30.982 30.300 -0.251 0.000 1.104 101 R HN 0.988 nan 8.270 nan 0.000 0.451 102 T N 1.992 116.584 114.554 0.063 0.000 3.040 102 T HA 0.254 4.603 4.350 -0.003 0.000 0.266 102 T C 0.968 175.675 174.700 0.012 0.000 1.005 102 T CA -0.384 61.737 62.100 0.034 0.000 0.906 102 T CB 0.108 68.993 68.868 0.027 0.000 1.082 102 T HN 0.256 nan 8.240 nan 0.000 0.531 107 L N 1.369 122.567 121.223 -0.040 0.000 2.371 107 L HA 0.787 5.126 4.340 -0.003 0.000 0.272 107 L C 1.245 178.097 176.870 -0.029 0.000 1.124 107 L CA -0.302 54.514 54.840 -0.039 0.000 0.816 107 L CB 0.397 42.429 42.059 -0.046 0.000 1.129 107 L HN 0.648 nan 8.230 nan 0.000 0.448 108 R N 2.501 122.985 120.500 -0.025 0.000 2.643 108 R HA 0.489 4.828 4.340 -0.003 0.000 0.272 108 R C -0.052 176.240 176.300 -0.013 0.000 0.995 108 R CA -0.839 55.250 56.100 -0.019 0.000 1.032 108 R CB 0.598 30.887 30.300 -0.018 0.000 1.126 108 R HN 0.757 nan 8.270 nan 0.000 0.505 109 R N 0.931 121.425 120.500 -0.009 0.000 2.583 109 R HA -0.031 4.307 4.340 -0.003 0.000 0.274 109 R C -0.707 175.594 176.300 0.003 0.000 0.998 109 R CA 1.234 57.333 56.100 -0.002 0.000 1.081 109 R CB 0.153 30.452 30.300 -0.001 0.000 0.940 109 R HN 0.936 nan 8.270 nan 0.000 0.413 110 D N 0.461 120.869 120.400 0.013 0.000 2.946 110 D HA -0.229 4.409 4.640 -0.003 0.000 0.202 110 D C -0.346 175.975 176.300 0.035 0.000 1.068 110 D CA 1.209 55.226 54.000 0.028 0.000 1.011 110 D CB -0.657 40.155 40.800 0.021 0.000 1.105 110 D HN 0.744 nan 8.370 nan 0.000 0.425 111 Q N 0.806 120.616 119.800 0.016 0.000 2.304 111 Q HA 0.243 4.581 4.340 -0.003 0.000 0.260 111 Q C -0.420 175.594 176.000 0.023 0.000 0.965 111 Q CA 0.262 56.065 55.803 0.001 0.000 0.898 111 Q CB 0.683 29.410 28.738 -0.018 0.000 1.196 111 Q HN 0.000 nan 8.270 nan 0.000 0.402 112 T N 5.021 119.572 114.554 -0.004 0.000 2.888 112 T HA 0.182 4.530 4.350 -0.003 0.000 0.301 112 T C 0.254 174.957 174.700 0.004 0.000 1.001 112 T CA 0.021 62.126 62.100 0.008 0.000 1.147 112 T CB 0.073 68.805 68.868 -0.226 0.000 0.931 112 T HN 0.453 nan 8.240 nan 0.000 0.541 113 I N 3.840 124.442 120.570 0.054 0.000 2.322 113 I HA 0.233 4.401 4.170 -0.003 0.000 0.292 113 I C 0.965 177.079 176.117 -0.007 0.000 1.060 113 I CA -0.354 60.921 61.300 -0.042 0.000 1.309 113 I CB 0.374 38.326 38.000 -0.080 0.000 1.415 113 I HN 0.383 nan 8.210 nan 0.000 0.492 114 R N 6.441 126.889 120.500 -0.087 0.000 2.298 114 R HA 0.323 4.661 4.340 -0.003 0.000 0.310 114 R C -1.381 174.865 176.300 -0.089 0.000 1.068 114 R CA -0.313 55.801 56.100 0.023 0.000 0.957 114 R CB 0.516 30.815 30.300 -0.002 0.000 1.003 114 R HN 0.352 nan 8.270 nan 0.000 0.454 115 F N 4.819 124.953 119.950 0.307 0.000 2.293 115 F HA 0.146 4.671 4.527 -0.003 0.000 0.370 115 F C 1.028 177.043 175.800 0.358 0.000 1.090 115 F CA -0.741 57.463 58.000 0.341 0.000 1.133 115 F CB 1.342 40.598 39.000 0.427 0.000 1.360 115 F HN 0.635 nan 8.300 nan 0.000 0.489 116 D N 0.294 120.896 120.400 0.337 0.000 2.277 116 D HA -0.140 4.498 4.640 -0.003 0.000 0.208 116 D C 0.373 176.852 176.300 0.298 0.000 0.962 116 D CA 0.715 54.872 54.000 0.263 0.000 0.865 116 D CB -0.051 40.845 40.800 0.160 0.000 0.939 116 D HN 0.414 nan 8.370 nan 0.000 0.510 117 H N 1.224 120.435 119.070 0.236 0.000 2.597 117 H HA 0.327 4.882 4.556 -0.003 0.000 0.303 117 H C -0.968 174.489 175.328 0.215 0.000 1.057 117 H CA -0.542 55.620 56.048 0.191 0.000 1.261 117 H CB 1.259 31.112 29.762 0.151 0.000 1.397 117 H HN -0.231 nan 8.280 nan 0.000 0.461 118 V N 8.241 128.047 119.914 -0.179 0.000 2.455 118 V HA -0.000 4.118 4.120 -0.003 0.000 0.273 118 V C 1.396 177.357 176.094 -0.222 0.000 1.045 118 V CA 0.223 62.481 62.300 -0.070 0.000 0.976 118 V CB 0.852 32.704 31.823 0.047 0.000 0.993 118 V HN 0.791 nan 8.190 nan 0.000 0.475 119 I N 3.063 123.604 120.570 -0.048 0.000 2.556 119 I HA 0.072 4.241 4.170 -0.003 0.000 0.251 119 I C 0.676 176.799 176.117 0.010 0.000 1.105 119 I CA 0.983 62.279 61.300 -0.006 0.000 1.436 119 I CB 0.335 38.373 38.000 0.064 0.000 1.139 119 I HN 0.581 nan 8.210 nan 0.000 0.438 120 T N 0.666 115.241 114.554 0.035 0.000 2.952 120 T HA 0.324 4.673 4.350 -0.003 0.000 0.305 120 T C -0.644 174.129 174.700 0.122 0.000 1.064 120 T CA -0.410 61.720 62.100 0.051 0.000 1.008 120 T CB 1.909 70.788 68.868 0.017 0.000 1.078 120 T HN -0.040 nan 8.240 nan 0.000 0.459 121 N N 2.471 121.253 118.700 0.136 0.000 2.666 121 N HA 0.211 4.950 4.740 -0.003 0.000 0.253 121 N C -0.898 174.712 175.510 0.167 0.000 1.621 121 N CA -0.270 52.905 53.050 0.208 0.000 0.785 121 N CB 0.222 38.837 38.487 0.214 0.000 1.332 121 N HN 0.607 nan 8.380 nan 0.000 0.514 122 M N 1.041 120.733 119.600 0.154 0.000 2.246 122 M HA 0.119 4.597 4.480 -0.003 0.000 0.350 122 M C 1.108 177.500 176.300 0.153 0.000 1.406 122 M CA 0.495 55.868 55.300 0.121 0.000 1.089 122 M CB 0.223 32.876 32.600 0.088 0.000 1.782 122 M HN 0.438 nan 8.290 nan 0.000 0.457 123 N N 2.032 120.800 118.700 0.115 0.000 2.984 123 N HA -0.211 4.527 4.740 -0.003 0.000 0.227 123 N C -0.177 175.388 175.510 0.092 0.000 0.903 123 N CA 0.771 53.886 53.050 0.108 0.000 0.995 123 N CB -0.504 38.066 38.487 0.137 0.000 1.065 123 N HN 0.928 nan 8.380 nan 0.000 0.585 124 N N 0.665 119.427 118.700 0.103 0.000 2.705 124 N HA -0.175 4.563 4.740 -0.003 0.000 0.255 124 N C -0.245 175.275 175.510 0.015 0.000 1.008 124 N CA 1.340 54.432 53.050 0.069 0.000 0.742 124 N CB -1.063 37.445 38.487 0.034 0.000 0.906 124 N HN 0.460 nan 8.380 nan 0.000 0.541 125 N N -0.735 117.987 118.700 0.037 0.000 2.254 125 N HA 0.026 4.765 4.740 -0.003 0.000 0.190 125 N C -0.413 174.926 175.510 -0.285 0.000 1.107 125 N CA 0.036 52.973 53.050 -0.188 0.000 0.869 125 N CB 0.165 38.481 38.487 -0.285 0.000 0.983 125 N HN 0.520 nan 8.380 nan 0.000 0.487 126 Y N 1.600 121.799 120.300 -0.168 0.000 2.342 126 Y HA 0.373 4.922 4.550 -0.002 0.000 0.334 126 Y C -0.376 175.438 175.900 -0.142 0.000 1.067 126 Y CA -1.041 56.902 58.100 -0.261 0.000 1.128 126 Y CB 1.092 39.222 38.460 -0.551 0.000 1.200 126 Y HN -0.194 nan 8.280 nan 0.000 0.464 127 E N 8.595 128.251 120.200 -0.907 0.000 2.101 127 E HA 0.366 4.714 4.350 -0.003 0.000 0.260 127 E C -2.318 173.791 176.600 -0.818 0.000 0.897 127 E CA -3.006 53.014 56.400 -0.634 0.000 0.744 127 E CB 1.171 30.645 29.700 -0.377 0.000 1.140 127 E HN 0.413 nan 8.360 nan 0.000 0.419 128 P HA -0.105 nan 4.420 nan 0.000 0.230 128 P C 0.618 177.891 177.300 -0.045 0.000 1.158 128 P CA 0.641 63.684 63.100 -0.095 0.000 0.769 128 P CB 0.356 32.143 31.700 0.145 0.000 0.807 129 R N 0.191 120.627 120.500 -0.107 0.000 2.189 129 R HA 0.001 4.339 4.340 -0.003 0.000 0.218 129 R C 2.262 178.513 176.300 -0.082 0.000 1.074 129 R CA 1.690 57.749 56.100 -0.069 0.000 0.991 129 R CB -0.162 30.094 30.300 -0.073 0.000 0.883 129 R HN 0.358 nan 8.270 nan 0.000 0.457 130 S N -2.587 113.033 115.700 -0.133 0.000 2.665 130 S HA 0.219 4.687 4.470 -0.003 0.000 0.240 130 S C 1.370 175.931 174.600 -0.065 0.000 1.081 130 S CA 0.359 58.482 58.200 -0.128 0.000 0.887 130 S CB 1.273 64.362 63.200 -0.184 0.000 0.805 130 S HN 0.334 nan 8.310 nan 0.000 0.486 131 G N 1.328 110.099 108.800 -0.049 0.000 2.159 131 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.227 131 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.227 131 G C -0.238 174.879 174.900 0.363 0.000 0.986 131 G CA -0.056 45.219 45.100 0.292 0.000 0.651 131 G HN 0.576 nan 8.290 nan 0.000 0.523 132 K N -0.090 120.312 120.400 0.003 0.000 2.159 132 K HA 0.596 4.914 4.320 -0.003 0.000 0.266 132 K C -0.772 175.876 176.600 0.080 0.000 0.975 132 K CA -0.878 55.483 56.287 0.122 0.000 0.865 132 K CB 1.579 34.032 32.500 -0.078 0.000 1.087 132 K HN 0.109 nan 8.250 nan 0.000 0.446 133 F N 1.838 121.880 119.950 0.153 0.000 2.404 133 F HA 0.216 4.742 4.527 -0.002 0.000 0.345 133 F C -0.404 175.419 175.800 0.039 0.000 1.110 133 F CA -0.005 58.019 58.000 0.039 0.000 1.130 133 F CB 1.162 40.238 39.000 0.128 0.000 1.129 133 F HN 0.315 nan 8.300 nan 0.000 0.500 134 T N 6.109 120.271 114.554 -0.653 0.000 2.786 134 T HA 0.164 4.513 4.350 -0.003 0.000 0.283 134 T C -0.878 173.421 174.700 -0.670 0.000 0.992 134 T CA -0.464 61.370 62.100 -0.444 0.000 0.954 134 T CB 0.658 69.372 68.868 -0.257 0.000 0.934 134 T HN 0.805 nan 8.240 nan 0.000 0.440 135 C N 4.869 123.981 119.300 -0.314 0.000 2.657 135 C HA 0.251 4.710 4.460 -0.003 0.000 0.404 135 C C 1.481 176.435 174.990 -0.060 0.000 1.369 135 C CA 0.033 58.977 59.018 -0.124 0.000 1.665 135 C CB -1.193 26.593 27.740 0.077 0.000 2.453 135 C HN 0.958 nan 8.230 nan 0.000 0.599 136 K N 3.355 123.742 120.400 -0.020 0.000 2.365 136 K HA 0.177 4.495 4.320 -0.003 0.000 0.195 136 K C -0.169 176.491 176.600 0.101 0.000 1.079 136 K CA 0.444 56.745 56.287 0.024 0.000 0.979 136 K CB 0.595 33.095 32.500 -0.001 0.000 0.929 136 K HN 0.528 nan 8.250 nan 0.000 0.523 137 V N 4.337 124.367 119.914 0.193 0.000 2.326 137 V HA 0.227 4.346 4.120 -0.003 0.000 0.281 137 V C -2.545 173.742 176.094 0.320 0.000 1.015 137 V CA -2.172 60.263 62.300 0.225 0.000 0.823 137 V CB 1.152 33.107 31.823 0.219 0.000 1.009 137 V HN 0.010 nan 8.190 nan 0.000 0.436 138 P HA 0.492 nan 4.420 nan 0.000 0.269 138 P C 0.405 177.872 177.300 0.279 0.000 1.209 138 P CA 0.596 63.855 63.100 0.266 0.000 0.776 138 P CB 0.894 32.695 31.700 0.168 0.000 0.876 139 G N 0.763 109.766 108.800 0.337 0.000 2.345 139 G HA2 0.197 4.155 3.960 -0.003 0.000 0.285 139 G HA3 0.197 4.155 3.960 -0.003 0.000 0.285 139 G C -1.901 173.162 174.900 0.272 0.000 1.297 139 G CA -0.906 44.330 45.100 0.226 0.000 0.875 139 G HN 0.434 nan 8.290 nan 0.000 0.506 140 L N 0.567 121.869 121.223 0.132 0.000 2.290 140 L HA 0.636 4.975 4.340 -0.003 0.000 0.284 140 L C -0.782 176.034 176.870 -0.090 0.000 1.078 140 L CA -0.536 54.397 54.840 0.155 0.000 0.815 140 L CB 0.839 43.048 42.059 0.249 0.000 1.162 140 L HN 0.514 nan 8.230 nan 0.000 0.435 141 Y N 1.876 122.181 120.300 0.007 0.000 2.536 141 Y HA 0.390 4.938 4.550 -0.003 0.000 0.347 141 Y C -0.736 174.986 175.900 -0.297 0.000 1.000 141 Y CA -0.704 57.251 58.100 -0.243 0.000 1.051 141 Y CB 1.860 40.118 38.460 -0.336 0.000 1.259 141 Y HN 0.315 nan 8.280 nan 0.000 0.468 142 Y N 2.755 122.624 120.300 -0.718 0.000 2.335 142 Y HA 0.629 5.177 4.550 -0.004 0.000 0.338 142 Y C -1.799 173.527 175.900 -0.957 0.000 0.977 142 Y CA -1.804 55.855 58.100 -0.734 0.000 1.114 142 Y CB 0.544 38.447 38.460 -0.929 0.000 1.182 142 Y HN 0.465 nan 8.280 nan 0.000 0.463 143 F N 3.173 122.632 119.950 -0.818 0.000 2.492 143 F HA 0.687 5.212 4.527 -0.003 0.000 0.327 143 F C 0.254 175.561 175.800 -0.822 0.000 1.079 143 F CA -0.574 57.032 58.000 -0.657 0.000 0.967 143 F CB 2.399 41.275 39.000 -0.207 0.000 1.169 143 F HN 0.429 nan 8.300 nan 0.000 0.472 144 T N 1.992 116.358 114.554 -0.313 0.000 2.885 144 T HA 0.600 4.948 4.350 -0.003 0.000 0.322 144 T C -2.012 172.682 174.700 -0.010 0.000 1.387 144 T CA -0.566 61.346 62.100 -0.314 0.000 1.041 144 T CB 1.014 69.632 68.868 -0.417 0.000 1.287 144 T HN 0.584 nan 8.240 nan 0.000 0.491 145 Y N 0.732 120.886 120.300 -0.243 0.000 2.597 145 Y HA 0.801 5.350 4.550 -0.002 0.000 0.340 145 Y C -1.269 174.371 175.900 -0.434 0.000 1.097 145 Y CA -1.150 56.845 58.100 -0.174 0.000 1.037 145 Y CB 1.355 39.779 38.460 -0.060 0.000 1.305 145 Y HN 0.654 nan 8.280 nan 0.000 0.463 146 H N 1.669 120.834 119.070 0.158 0.000 2.689 146 H HA 0.776 5.331 4.556 -0.002 0.000 0.346 146 H C -1.297 174.200 175.328 0.281 0.000 1.037 146 H CA -0.738 55.375 56.048 0.109 0.000 1.234 146 H CB 2.036 31.828 29.762 0.050 0.000 1.572 146 H HN 0.992 nan 8.280 nan 0.000 0.524 147 A N 2.960 126.008 122.820 0.380 0.000 2.319 147 A HA 0.480 4.798 4.320 -0.003 0.000 0.310 147 A C -0.102 177.622 177.584 0.233 0.000 1.152 147 A CA -0.655 51.584 52.037 0.337 0.000 0.783 147 A CB 1.007 20.218 19.000 0.352 0.000 1.184 147 A HN 0.583 nan 8.150 nan 0.000 0.474 148 S N 0.937 116.757 115.700 0.201 0.000 2.584 148 S HA 0.678 5.146 4.470 -0.003 0.000 0.273 148 S C 0.307 174.981 174.600 0.123 0.000 1.311 148 S CA -0.129 58.170 58.200 0.164 0.000 1.034 148 S CB 1.069 64.368 63.200 0.165 0.000 0.939 148 S HN 1.153 nan 8.310 nan 0.000 0.513 149 S N 0.813 116.568 115.700 0.092 0.000 2.552 149 S HA 0.459 4.927 4.470 -0.003 0.000 0.272 149 S C -0.527 173.997 174.600 -0.125 0.000 1.150 149 S CA -0.783 57.421 58.200 0.007 0.000 0.849 149 S CB 1.075 64.300 63.200 0.041 0.000 1.113 149 S HN 0.669 nan 8.310 nan 0.000 0.458 150 R N 1.159 121.512 120.500 -0.245 0.000 2.476 150 R HA 0.362 4.700 4.340 -0.003 0.000 0.276 150 R C 0.727 176.853 176.300 -0.291 0.000 0.941 150 R CA 0.434 56.245 56.100 -0.480 0.000 1.088 150 R CB 1.109 31.059 30.300 -0.582 0.000 1.216 150 R HN 0.744 nan 8.270 nan 0.000 0.533 151 G N -0.002 108.701 108.800 -0.162 0.000 2.500 151 G HA2 0.050 4.008 3.960 -0.003 0.000 0.299 151 G HA3 0.050 4.008 3.960 -0.003 0.000 0.299 151 G C -1.494 173.357 174.900 -0.081 0.000 1.242 151 G CA -0.821 44.207 45.100 -0.122 0.000 0.859 151 G HN -0.041 nan 8.290 nan 0.000 0.481 152 N N 0.231 118.840 118.700 -0.152 0.000 2.468 152 N HA 0.460 5.198 4.740 -0.003 0.000 0.265 152 N C -0.829 174.645 175.510 -0.061 0.000 1.199 152 N CA 0.035 52.949 53.050 -0.228 0.000 0.928 152 N CB 1.498 39.569 38.487 -0.694 0.000 1.059 152 N HN 0.471 nan 8.380 nan 0.000 0.467 153 L N 3.131 124.417 121.223 0.105 0.000 2.406 153 L HA 0.509 4.848 4.340 -0.003 0.000 0.272 153 L C -1.388 175.608 176.870 0.209 0.000 0.980 153 L CA -0.461 54.454 54.840 0.125 0.000 0.831 153 L CB 1.188 43.316 42.059 0.116 0.000 1.253 153 L HN 0.531 nan 8.230 nan 0.000 0.406 154 c N 3.823 122.519 118.600 0.160 0.000 2.507 154 c HA 0.889 5.457 4.570 -0.003 0.000 0.319 154 c C -0.475 173.668 174.090 0.089 0.000 1.208 154 c CA -0.899 55.524 56.329 0.156 0.000 1.619 154 c CB 1.663 44.263 42.510 0.149 0.000 2.230 154 c HN 0.606 nan 8.230 nan 0.000 0.492 155 V N 3.781 123.750 119.914 0.091 0.000 2.686 155 V HA 0.446 4.564 4.120 -0.003 0.000 0.306 155 V C -0.920 175.173 176.094 -0.002 0.000 1.065 155 V CA -0.546 61.760 62.300 0.010 0.000 0.894 155 V CB 2.146 33.912 31.823 -0.094 0.000 1.004 155 V HN 0.838 nan 8.190 nan 0.000 0.424 156 N N 3.361 122.025 118.700 -0.061 0.000 2.455 156 N HA 0.438 5.177 4.740 -0.003 0.000 0.280 156 N C -0.676 174.734 175.510 -0.166 0.000 1.055 156 N CA -0.442 52.542 53.050 -0.110 0.000 0.961 156 N CB 2.030 40.450 38.487 -0.111 0.000 1.121 156 N HN 0.570 nan 8.380 nan 0.000 0.476 157 L N 3.388 124.513 121.223 -0.164 0.000 2.281 157 L HA 0.392 4.730 4.340 -0.003 0.000 0.285 157 L C -0.623 176.062 176.870 -0.309 0.000 1.074 157 L CA 0.049 54.767 54.840 -0.202 0.000 0.817 157 L CB 0.269 42.295 42.059 -0.054 0.000 1.168 157 L HN 0.362 nan 8.230 nan 0.000 0.434 158 M N 5.901 125.190 119.600 -0.518 0.000 2.508 158 M HA 0.567 5.045 4.480 -0.003 0.000 0.327 158 M C -0.146 175.850 176.300 -0.507 0.000 1.160 158 M CA -0.368 54.556 55.300 -0.626 0.000 0.980 158 M CB 1.835 33.705 32.600 -1.216 0.000 1.693 158 M HN 0.734 nan 8.290 nan 0.000 0.452 159 R N 0.102 120.423 120.500 -0.299 0.000 3.003 159 R HA 0.963 5.301 4.340 -0.003 0.000 0.251 159 R C -0.557 175.704 176.300 -0.063 0.000 1.265 159 R CA -0.665 55.339 56.100 -0.160 0.000 1.026 159 R CB 1.244 31.477 30.300 -0.112 0.000 1.307 159 R HN 0.852 nan 8.270 nan 0.000 0.475 160 G N 0.012 108.809 108.800 -0.006 0.000 2.885 160 G HA2 -0.119 3.839 3.960 -0.003 0.000 0.685 160 G HA3 -0.119 3.839 3.960 -0.003 0.000 0.685 160 G C -0.457 174.470 174.900 0.045 0.000 1.216 160 G CA -0.036 45.076 45.100 0.020 0.000 0.790 160 G HN 0.743 nan 8.290 nan 0.000 0.631 161 R N 0.352 120.874 120.500 0.037 0.000 2.105 161 R HA 0.094 4.432 4.340 -0.003 0.000 0.214 161 R C 1.792 178.110 176.300 0.029 0.000 1.091 161 R CA 1.342 57.463 56.100 0.035 0.000 1.007 161 R CB -0.104 30.214 30.300 0.030 0.000 0.912 161 R HN 0.531 nan 8.270 nan 0.000 0.450 162 E N 0.225 120.440 120.200 0.025 0.000 2.216 162 E HA -0.008 4.340 4.350 -0.003 0.000 0.192 162 E C 0.562 177.175 176.600 0.023 0.000 0.988 162 E CA 0.989 57.401 56.400 0.020 0.000 0.834 162 E CB 0.378 30.087 29.700 0.016 0.000 0.772 162 E HN 0.367 nan 8.360 nan 0.000 0.479 163 R N -0.347 120.172 120.500 0.032 0.000 2.825 163 R HA 0.628 4.966 4.340 -0.003 0.000 0.274 163 R C -1.263 175.071 176.300 0.057 0.000 1.026 163 R CA -0.150 55.975 56.100 0.042 0.000 0.867 163 R CB -0.025 30.291 30.300 0.027 0.000 1.268 163 R HN 0.135 nan 8.270 nan 0.000 0.491 164 A N 1.335 124.209 122.820 0.090 0.000 2.488 164 A HA 0.536 4.854 4.320 -0.003 0.000 0.249 164 A C -0.077 177.509 177.584 0.005 0.000 1.083 164 A CA 0.240 52.330 52.037 0.089 0.000 0.768 164 A CB 0.082 19.212 19.000 0.216 0.000 1.017 164 A HN 0.680 nan 8.150 nan 0.000 0.496 165 Q N 1.298 121.067 119.800 -0.051 0.000 2.340 165 Q HA 0.335 4.673 4.340 -0.003 0.000 0.268 165 Q C -0.603 175.326 176.000 -0.119 0.000 1.031 165 Q CA -0.650 55.114 55.803 -0.065 0.000 0.804 165 Q CB 2.427 31.137 28.738 -0.047 0.000 1.286 165 Q HN 0.746 nan 8.270 nan 0.000 0.448 166 K N 1.822 122.158 120.400 -0.107 0.000 2.368 166 K HA 0.124 4.443 4.320 -0.003 0.000 0.282 166 K C 0.170 176.697 176.600 -0.123 0.000 1.035 166 K CA -0.055 56.153 56.287 -0.133 0.000 0.973 166 K CB 0.739 33.175 32.500 -0.108 0.000 0.957 166 K HN 0.477 nan 8.250 nan 0.000 0.474 167 V N 4.079 123.905 119.914 -0.147 0.000 2.403 167 V HA -0.010 4.108 4.120 -0.003 0.000 0.239 167 V C 0.437 176.441 176.094 -0.151 0.000 1.041 167 V CA 0.889 63.114 62.300 -0.123 0.000 1.051 167 V CB 0.446 32.202 31.823 -0.111 0.000 0.704 167 V HN 0.737 nan 8.190 nan 0.000 0.472 168 V N -3.697 116.087 119.914 -0.217 0.000 3.206 168 V HA 0.694 4.812 4.120 -0.003 0.000 0.305 168 V C -0.883 174.997 176.094 -0.357 0.000 1.257 168 V CA -0.466 61.636 62.300 -0.329 0.000 1.057 168 V CB 1.700 33.198 31.823 -0.543 0.000 1.075 168 V HN 0.119 nan 8.190 nan 0.000 0.443 169 T N 2.334 116.665 114.554 -0.372 0.000 2.807 169 T HA 0.753 5.101 4.350 -0.003 0.000 0.279 169 T C -1.164 173.335 174.700 -0.333 0.000 0.993 169 T CA 0.102 62.046 62.100 -0.261 0.000 0.970 169 T CB 0.927 69.723 68.868 -0.120 0.000 0.950 169 T HN 0.491 nan 8.240 nan 0.000 0.441 170 F N 1.731 121.714 119.950 0.054 0.000 2.427 170 F HA 0.527 5.054 4.527 -0.001 0.000 0.346 170 F C 0.318 176.171 175.800 0.088 0.000 1.120 170 F CA -0.903 57.150 58.000 0.087 0.000 1.033 170 F CB 0.907 40.022 39.000 0.191 0.000 1.126 170 F HN 0.447 nan 8.300 nan 0.000 0.462 171 c N 2.379 121.119 118.600 0.233 0.000 2.507 171 c HA 0.639 5.208 4.570 -0.003 0.000 0.319 171 c C -0.841 173.328 174.090 0.132 0.000 1.208 171 c CA -0.687 55.742 56.329 0.166 0.000 1.619 171 c CB 1.575 44.102 42.510 0.028 0.000 2.230 171 c HN 0.711 nan 8.230 nan 0.000 0.492 172 D N 1.150 121.679 120.400 0.215 0.000 2.763 172 D HA 0.352 4.990 4.640 -0.003 0.000 0.235 172 D C -1.460 175.064 176.300 0.374 0.000 1.334 172 D CA -0.229 53.886 54.000 0.193 0.000 0.950 172 D CB 0.992 41.886 40.800 0.156 0.000 1.433 172 D HN 0.381 nan 8.370 nan 0.000 0.580 173 Y N 0.758 121.096 120.300 0.064 0.000 2.403 173 Y HA 0.735 5.283 4.550 -0.004 0.000 0.323 173 Y C 0.449 176.387 175.900 0.063 0.000 1.226 173 Y CA -1.532 56.604 58.100 0.059 0.000 1.235 173 Y CB 1.914 40.408 38.460 0.057 0.000 1.248 173 Y HN 0.412 nan 8.280 nan 0.000 0.489 174 A N 2.465 125.393 122.820 0.180 0.000 2.465 174 A HA 0.503 4.821 4.320 -0.003 0.000 0.292 174 A C -2.396 175.254 177.584 0.109 0.000 1.041 174 A CA -0.610 51.500 52.037 0.121 0.000 0.718 174 A CB 0.677 19.709 19.000 0.053 0.000 1.266 174 A HN 0.625 nan 8.150 nan 0.000 0.403 175 Y N 3.159 123.468 120.300 0.014 0.000 2.334 175 Y HA 0.462 5.010 4.550 -0.004 0.000 0.336 175 Y C 0.687 176.586 175.900 -0.002 0.000 0.960 175 Y CA -0.184 57.913 58.100 -0.005 0.000 1.164 175 Y CB 0.998 39.465 38.460 0.012 0.000 1.155 175 Y HN 0.925 nan 8.280 nan 0.000 0.478 176 N N 3.142 121.485 118.700 -0.595 0.000 2.705 176 N HA -0.241 4.497 4.740 -0.003 0.000 0.255 176 N C -1.159 174.246 175.510 -0.174 0.000 1.008 176 N CA 1.686 54.454 53.050 -0.471 0.000 0.742 176 N CB -0.829 37.256 38.487 -0.671 0.000 0.906 176 N HN 0.901 nan 8.380 nan 0.000 0.541 177 T N -1.016 113.466 114.554 -0.120 0.000 2.711 177 T HA 0.645 4.993 4.350 -0.003 0.000 0.302 177 T C -1.728 172.946 174.700 -0.042 0.000 1.373 177 T CA -0.575 61.547 62.100 0.037 0.000 1.000 177 T CB 0.286 69.205 68.868 0.085 0.000 1.483 177 T HN 0.020 nan 8.240 nan 0.000 0.499 178 F N 2.060 122.015 119.950 0.008 0.000 2.480 178 F HA 0.652 5.178 4.527 -0.002 0.000 0.329 178 F C 0.426 176.248 175.800 0.036 0.000 1.091 178 F CA -0.455 57.556 58.000 0.020 0.000 0.972 178 F CB 1.991 41.001 39.000 0.016 0.000 1.150 178 F HN 0.595 nan 8.300 nan 0.000 0.467 179 Q N 1.012 120.921 119.800 0.182 0.000 2.495 179 Q HA 0.825 5.163 4.340 -0.003 0.000 0.287 179 Q C -2.236 173.850 176.000 0.143 0.000 1.078 179 Q CA -1.176 54.712 55.803 0.142 0.000 0.793 179 Q CB 2.774 31.577 28.738 0.108 0.000 1.459 179 Q HN 0.506 nan 8.270 nan 0.000 0.422 180 V N 0.818 120.808 119.914 0.126 0.000 2.588 180 V HA 0.679 4.798 4.120 -0.003 0.000 0.304 180 V C -1.240 174.923 176.094 0.115 0.000 1.042 180 V CA 0.018 62.397 62.300 0.132 0.000 0.877 180 V CB 1.929 33.827 31.823 0.125 0.000 0.996 180 V HN 0.981 nan 8.190 nan 0.000 0.425 181 T N 3.995 118.623 114.554 0.122 0.000 2.926 181 T HA 0.746 5.095 4.350 -0.003 0.000 0.289 181 T C -0.718 173.950 174.700 -0.052 0.000 1.054 181 T CA -0.031 62.105 62.100 0.060 0.000 1.015 181 T CB 1.884 70.811 68.868 0.097 0.000 1.167 181 T HN 1.006 nan 8.240 nan 0.000 0.526 182 T N -0.059 114.324 114.554 -0.286 0.000 2.894 182 T HA 0.742 5.090 4.350 -0.003 0.000 0.309 182 T C -0.906 173.148 174.700 -1.077 0.000 1.208 182 T CA -0.069 61.590 62.100 -0.736 0.000 1.016 182 T CB 1.297 69.852 68.868 -0.521 0.000 1.192 182 T HN 1.020 nan 8.240 nan 0.000 0.491 183 G N 0.058 107.866 108.800 -1.653 0.000 2.704 183 G HA2 0.751 4.709 3.960 -0.003 0.000 0.293 183 G HA3 0.751 4.709 3.960 -0.003 0.000 0.293 183 G C -0.725 173.627 174.900 -0.913 0.000 1.421 183 G CA -0.208 43.885 45.100 -1.680 0.000 0.870 183 G HN 1.033 nan 8.290 nan 0.000 0.492 184 G N -1.185 107.352 108.800 -0.439 0.000 2.698 184 G HA2 0.715 4.673 3.960 -0.003 0.000 0.293 184 G HA3 0.715 4.673 3.960 -0.003 0.000 0.293 184 G C -1.689 173.260 174.900 0.082 0.000 1.437 184 G CA -0.710 44.269 45.100 -0.203 0.000 0.852 184 G HN 1.036 nan 8.290 nan 0.000 0.499 185 M N 0.849 120.439 119.600 -0.016 0.000 2.333 185 M HA 0.451 4.929 4.480 -0.003 0.000 0.286 185 M C -1.404 175.028 176.300 0.220 0.000 1.113 185 M CA -0.410 54.996 55.300 0.177 0.000 0.959 185 M CB 2.027 34.736 32.600 0.182 0.000 1.776 185 M HN 0.448 nan 8.290 nan 0.000 0.492 186 V N 5.877 125.970 119.914 0.298 0.000 2.461 186 V HA 0.530 4.649 4.120 -0.003 0.000 0.275 186 V C -0.443 175.785 176.094 0.223 0.000 1.047 186 V CA -0.295 62.166 62.300 0.269 0.000 0.955 186 V CB 0.833 32.783 31.823 0.212 0.000 0.988 186 V HN 0.772 nan 8.190 nan 0.000 0.471 187 L N 4.453 125.837 121.223 0.269 0.000 2.386 187 L HA 0.565 4.903 4.340 -0.003 0.000 0.271 187 L C -0.296 176.739 176.870 0.275 0.000 0.993 187 L CA -0.949 54.039 54.840 0.247 0.000 0.819 187 L CB 2.218 44.432 42.059 0.259 0.000 1.294 187 L HN 0.464 nan 8.230 nan 0.000 0.414 188 K N 3.797 124.322 120.400 0.209 0.000 2.231 188 K HA 0.456 4.775 4.320 -0.003 0.000 0.275 188 K C -0.978 175.749 176.600 0.213 0.000 1.105 188 K CA -0.078 56.338 56.287 0.215 0.000 0.931 188 K CB 0.067 32.657 32.500 0.149 0.000 1.296 188 K HN 0.455 nan 8.250 nan 0.000 0.446 189 L N 2.802 124.201 121.223 0.294 0.000 2.350 189 L HA 0.348 4.687 4.340 -0.003 0.000 0.275 189 L C 0.490 177.480 176.870 0.200 0.000 1.099 189 L CA -0.717 54.260 54.840 0.229 0.000 0.808 189 L CB 1.154 43.342 42.059 0.215 0.000 1.149 189 L HN 0.573 nan 8.230 nan 0.000 0.442 190 E N 1.488 121.770 120.200 0.138 0.000 2.250 190 E HA 0.156 4.505 4.350 -0.003 0.000 0.265 190 E C -0.584 176.078 176.600 0.103 0.000 1.033 190 E CA -0.723 55.745 56.400 0.114 0.000 0.888 190 E CB 1.035 30.784 29.700 0.081 0.000 1.151 190 E HN 0.353 nan 8.360 nan 0.000 0.412 191 Q N 0.834 120.687 119.800 0.088 0.000 2.283 191 Q HA 0.232 4.570 4.340 -0.003 0.000 0.301 191 Q C 0.699 176.726 176.000 0.044 0.000 1.063 191 Q CA 1.800 57.643 55.803 0.067 0.000 0.952 191 Q CB -0.059 28.712 28.738 0.055 0.000 1.166 191 Q HN 0.757 nan 8.270 nan 0.000 0.381 192 G N 2.917 111.732 108.800 0.025 0.000 2.179 192 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.260 192 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.260 192 G C -0.251 174.659 174.900 0.016 0.000 0.977 192 G CA 0.237 45.340 45.100 0.005 0.000 0.641 192 G HN 0.638 nan 8.290 nan 0.000 0.533 193 E N 0.995 121.218 120.200 0.039 0.000 2.384 193 E HA 0.179 4.528 4.350 -0.003 0.000 0.266 193 E C -0.140 176.502 176.600 0.070 0.000 1.012 193 E CA -0.202 56.231 56.400 0.056 0.000 0.901 193 E CB 0.311 30.052 29.700 0.068 0.000 0.967 193 E HN 0.285 nan 8.360 nan 0.000 0.435 194 N N 2.081 120.842 118.700 0.102 0.000 2.426 194 N HA 0.212 4.951 4.740 -0.003 0.000 0.275 194 N C -0.990 174.655 175.510 0.225 0.000 1.019 194 N CA -0.248 52.913 53.050 0.185 0.000 0.941 194 N CB 1.687 40.312 38.487 0.230 0.000 1.123 194 N HN 0.094 nan 8.380 nan 0.000 0.486 195 V N 4.061 124.127 119.914 0.253 0.000 2.448 195 V HA 0.668 4.786 4.120 -0.003 0.000 0.295 195 V C -0.446 175.846 176.094 0.329 0.000 1.025 195 V CA -0.645 61.672 62.300 0.029 0.000 0.859 195 V CB 0.388 31.937 31.823 -0.458 0.000 0.988 195 V HN 0.626 nan 8.190 nan 0.000 0.431 196 F N 2.878 122.846 119.950 0.030 0.000 2.773 196 F HA 0.774 5.299 4.527 -0.003 0.000 0.314 196 F C -1.694 173.997 175.800 -0.182 0.000 1.160 196 F CA -1.444 56.572 58.000 0.027 0.000 0.920 196 F CB 1.379 40.421 39.000 0.071 0.000 1.323 196 F HN 0.223 nan 8.300 nan 0.000 0.457 197 L N 2.034 123.181 121.223 -0.126 0.000 2.309 197 L HA 0.566 4.904 4.340 -0.003 0.000 0.282 197 L C -0.638 176.272 176.870 0.067 0.000 1.036 197 L CA -0.651 54.066 54.840 -0.205 0.000 0.806 197 L CB 1.767 43.596 42.059 -0.385 0.000 1.220 197 L HN 0.750 nan 8.230 nan 0.000 0.429 198 Q N 2.054 121.848 119.800 -0.011 0.000 2.340 198 Q HA 0.652 4.991 4.340 -0.003 0.000 0.268 198 Q C -0.906 175.099 176.000 0.008 0.000 1.031 198 Q CA -0.691 55.157 55.803 0.076 0.000 0.804 198 Q CB 2.364 31.151 28.738 0.082 0.000 1.286 198 Q HN 0.772 nan 8.270 nan 0.000 0.448 199 A N 2.225 125.055 122.820 0.015 0.000 2.366 199 A HA 0.572 4.890 4.320 -0.003 0.000 0.249 199 A C 0.172 177.757 177.584 0.002 0.000 1.084 199 A CA 0.304 52.339 52.037 -0.005 0.000 0.794 199 A CB 0.580 19.572 19.000 -0.014 0.000 1.034 199 A HN 0.857 nan 8.150 nan 0.000 0.491 200 T N -2.270 112.286 114.554 0.003 0.000 2.724 200 T HA 0.421 4.770 4.350 -0.003 0.000 0.274 200 T C 0.189 174.892 174.700 0.004 0.000 0.984 200 T CA -0.155 61.950 62.100 0.008 0.000 1.024 200 T CB 0.742 69.623 68.868 0.022 0.000 1.320 200 T HN 0.397 nan 8.240 nan 0.000 0.555 201 D N 0.466 120.869 120.400 0.006 0.000 2.218 201 D HA 0.002 4.640 4.640 -0.003 0.000 0.204 201 D C 0.172 176.464 176.300 -0.013 0.000 0.976 201 D CA 1.149 55.147 54.000 -0.004 0.000 0.853 201 D CB -0.066 40.734 40.800 -0.001 0.000 0.939 201 D HN 0.378 nan 8.370 nan 0.000 0.481 202 K N 2.008 122.408 120.400 -0.001 0.000 2.183 202 K HA 0.094 4.412 4.320 -0.003 0.000 0.272 202 K C 0.492 177.089 176.600 -0.006 0.000 1.113 202 K CA -0.207 56.069 56.287 -0.017 0.000 0.949 202 K CB 0.096 32.609 32.500 0.021 0.000 1.365 202 K HN 0.015 nan 8.250 nan 0.000 0.420 203 N N -0.012 118.672 118.700 -0.027 0.000 2.282 203 N HA -0.023 4.715 4.740 -0.003 0.000 0.240 203 N C -0.522 174.969 175.510 -0.032 0.000 1.182 203 N CA -0.379 52.656 53.050 -0.024 0.000 0.874 203 N CB 0.696 39.166 38.487 -0.029 0.000 1.126 203 N HN 0.125 nan 8.380 nan 0.000 0.516 204 S N 1.104 116.782 115.700 -0.037 0.000 2.503 204 S HA 0.306 4.774 4.470 -0.003 0.000 0.317 204 S C -0.630 173.956 174.600 -0.023 0.000 1.162 204 S CA -0.530 57.641 58.200 -0.048 0.000 1.124 204 S CB -0.726 62.430 63.200 -0.074 0.000 1.207 204 S HN 0.416 nan 8.310 nan 0.000 0.538 205 L N 6.630 127.839 121.223 -0.023 0.000 2.406 205 L HA 0.615 4.954 4.340 -0.003 0.000 0.272 205 L C -1.313 175.556 176.870 -0.001 0.000 0.980 205 L CA -0.389 54.450 54.840 -0.002 0.000 0.831 205 L CB 1.633 43.681 42.059 -0.019 0.000 1.253 205 L HN 0.556 nan 8.230 nan 0.000 0.406 206 L N 4.292 125.535 121.223 0.033 0.000 2.325 206 L HA 0.855 5.193 4.340 -0.003 0.000 0.278 206 L C 0.276 177.186 176.870 0.067 0.000 1.023 206 L CA -0.554 54.316 54.840 0.049 0.000 0.811 206 L CB 1.928 44.039 42.059 0.087 0.000 1.249 206 L HN 0.814 nan 8.230 nan 0.000 0.431 207 G N 4.482 113.313 108.800 0.052 0.000 2.738 207 G HA2 0.647 4.605 3.960 -0.003 0.000 0.281 207 G HA3 0.647 4.605 3.960 -0.003 0.000 0.281 207 G C -0.974 173.957 174.900 0.051 0.000 1.527 207 G CA -0.339 44.799 45.100 0.063 0.000 1.132 207 G HN 0.509 nan 8.290 nan 0.000 0.569 208 M N -0.151 119.484 119.600 0.058 0.000 2.643 208 M HA 0.574 5.053 4.480 -0.003 0.000 0.276 208 M C -0.905 175.415 176.300 0.032 0.000 1.200 208 M CA -1.028 54.294 55.300 0.037 0.000 0.863 208 M CB 1.949 34.575 32.600 0.043 0.000 1.711 208 M HN 0.254 nan 8.290 nan 0.000 0.492 209 E N 0.509 120.715 120.200 0.010 0.000 2.480 209 E HA 0.334 4.683 4.350 -0.003 0.000 0.258 209 E C 1.011 177.618 176.600 0.012 0.000 0.984 209 E CA 1.812 58.215 56.400 0.005 0.000 0.930 209 E CB 0.262 29.957 29.700 -0.009 0.000 0.936 209 E HN 0.958 nan 8.360 nan 0.000 0.466 210 G N 2.839 111.647 108.800 0.014 0.000 2.217 210 G HA2 -0.248 3.711 3.960 -0.003 0.000 0.246 210 G HA3 -0.248 3.711 3.960 -0.003 0.000 0.246 210 G C 0.158 175.072 174.900 0.023 0.000 0.990 210 G CA 0.020 45.124 45.100 0.007 0.000 0.627 210 G HN 1.076 nan 8.290 nan 0.000 0.522 211 A N 0.271 123.122 122.820 0.052 0.000 3.124 211 A HA 0.598 4.917 4.320 -0.003 0.000 0.295 211 A C -0.239 177.408 177.584 0.104 0.000 1.199 211 A CA -0.317 51.773 52.037 0.089 0.000 0.845 211 A CB 0.136 19.214 19.000 0.130 0.000 1.381 211 A HN 0.227 nan 8.150 nan 0.000 0.537 212 N N 0.412 119.174 118.700 0.103 0.000 2.483 212 N HA 0.506 5.244 4.740 -0.003 0.000 0.269 212 N C -0.286 175.335 175.510 0.185 0.000 1.209 212 N CA 0.247 53.375 53.050 0.130 0.000 0.969 212 N CB 1.414 39.972 38.487 0.119 0.000 1.173 212 N HN 0.417 nan 8.380 nan 0.000 0.475 213 S N 0.811 116.656 115.700 0.242 0.000 2.532 213 S HA 0.578 5.046 4.470 -0.003 0.000 0.299 213 S C -0.475 174.428 174.600 0.506 0.000 1.105 213 S CA -0.608 57.810 58.200 0.363 0.000 1.018 213 S CB 1.346 64.750 63.200 0.340 0.000 1.021 213 S HN 0.454 nan 8.310 nan 0.000 0.483 214 I N 2.968 123.816 120.570 0.463 0.000 2.769 214 I HA 0.669 4.837 4.170 -0.003 0.000 0.298 214 I C -1.992 174.163 176.117 0.063 0.000 1.128 214 I CA -0.947 60.533 61.300 0.300 0.000 1.031 214 I CB 1.557 39.691 38.000 0.224 0.000 1.235 214 I HN 0.604 nan 8.210 nan 0.000 0.423 215 F N 6.039 125.691 119.950 -0.496 0.000 2.529 215 F HA 0.709 5.234 4.527 -0.004 0.000 0.320 215 F C -1.130 174.455 175.800 -0.358 0.000 1.118 215 F CA -0.589 57.067 58.000 -0.574 0.000 0.915 215 F CB 1.871 40.127 39.000 -1.241 0.000 1.161 215 F HN 0.359 nan 8.300 nan 0.000 0.445 216 S N 2.429 117.738 115.700 -0.651 0.000 2.595 216 S HA 0.963 5.431 4.470 -0.003 0.000 0.281 216 S C -0.604 173.121 174.600 -1.458 0.000 1.117 216 S CA -0.630 56.896 58.200 -1.124 0.000 0.873 216 S CB 1.995 64.903 63.200 -0.486 0.000 1.108 216 S HN 1.079 nan 8.310 nan 0.000 0.477 217 G N 0.958 108.624 108.800 -1.891 0.000 2.703 217 G HA2 0.725 4.684 3.960 -0.003 0.000 0.294 217 G HA3 0.725 4.684 3.960 -0.003 0.000 0.294 217 G C -1.753 172.670 174.900 -0.796 0.000 1.451 217 G CA -0.747 43.492 45.100 -1.435 0.000 0.869 217 G HN 0.710 nan 8.290 nan 0.000 0.516 218 F N -0.241 119.343 119.950 -0.610 0.000 2.641 218 F HA 0.742 5.267 4.527 -0.003 0.000 0.308 218 F C -1.090 174.531 175.800 -0.298 0.000 1.105 218 F CA -1.670 56.139 58.000 -0.319 0.000 0.964 218 F CB 1.600 40.443 39.000 -0.263 0.000 1.294 218 F HN 0.522 nan 8.300 nan 0.000 0.442 219 L N 3.551 124.694 121.223 -0.133 0.000 2.410 219 L HA 0.355 4.693 4.340 -0.003 0.000 0.273 219 L C -0.304 176.379 176.870 -0.312 0.000 1.152 219 L CA 0.197 54.689 54.840 -0.580 0.000 0.855 219 L CB 0.760 42.543 42.059 -0.460 0.000 1.129 219 L HN 0.939 nan 8.230 nan 0.000 0.463 220 L N 4.517 125.476 121.223 -0.440 0.000 2.262 220 L HA 0.280 4.618 4.340 -0.003 0.000 0.197 220 L C -0.304 176.000 176.870 -0.944 0.000 1.073 220 L CA 0.394 54.867 54.840 -0.612 0.000 0.800 220 L CB -0.000 41.750 42.059 -0.514 0.000 0.987 220 L HN 0.462 nan 8.230 nan 0.000 0.470 221 F N 0.039 119.912 119.950 -0.128 0.000 2.653 221 F HA 0.360 4.885 4.527 -0.003 0.000 0.327 221 F C -2.555 173.194 175.800 -0.085 0.000 1.195 221 F CA -2.151 55.802 58.000 -0.078 0.000 0.993 221 F CB 1.157 40.134 39.000 -0.039 0.000 1.259 221 F HN -0.243 nan 8.300 nan 0.000 0.478 222 P HA 0.477 nan 4.420 nan 0.000 0.282 222 P C -0.181 177.181 177.300 0.104 0.000 1.262 222 P CA 0.675 63.820 63.100 0.074 0.000 0.773 222 P CB 1.568 33.302 31.700 0.058 0.000 0.879 223 D N 0.245 120.710 120.400 0.109 0.000 1.756 223 D HA 0.421 5.059 4.640 -0.003 0.000 0.284 223 D C 0.387 176.747 176.300 0.100 0.000 1.430 223 D CA 0.971 55.026 54.000 0.091 0.000 0.737 223 D CB -0.389 40.454 40.800 0.072 0.000 3.145 223 D HN 0.670 nan 8.370 nan 0.000 0.203 224 M N 0.000 119.668 119.600 0.113 0.000 2.572 224 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 224 M CA 0.000 nan 55.300 nan 0.000 0.988 224 M CB 0.000 nan 32.600 nan 0.000 1.302 224 M HN 0.000 nan 8.290 nan 0.000 0.411