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 1fzy_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRAKRIMKEI QAVKDDPAAH ITLEFVSESD IHHLKGTFLG PPGTPYEGGK DATA SEQUENCE FVVDIEVPME YPFKPPKMQF DTKVYHPNIS SVTGAICLDI LKNAWSPVIT DATA SEQUENCE LKSALISLQA LLQSPEPNDP QDAEVAQHYL RDRESFNKTA ALWTRLYAS 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.678 174.600 0.129 0.000 1.055 2 S CA 0.000 58.266 58.200 0.110 0.000 1.107 2 S CB 0.000 63.251 63.200 0.085 0.000 0.593 3 R N 3.533 124.125 120.500 0.153 0.000 2.096 3 R HA -0.139 4.160 4.340 -0.068 0.000 0.240 3 R C 2.083 178.495 176.300 0.187 0.000 1.139 3 R CA 2.485 58.709 56.100 0.206 0.000 0.952 3 R CB -0.654 29.760 30.300 0.191 0.000 0.854 3 R HN 0.736 nan 8.270 nan 0.000 0.436 4 A N 0.513 123.417 122.820 0.139 0.000 1.902 4 A HA -0.147 4.132 4.320 -0.068 0.000 0.217 4 A C 2.423 180.080 177.584 0.122 0.000 1.181 4 A CA 2.327 54.439 52.037 0.124 0.000 0.623 4 A CB -0.861 18.189 19.000 0.083 0.000 0.818 4 A HN 0.549 nan 8.150 nan 0.000 0.443 5 K N -0.265 120.197 120.400 0.103 0.000 2.057 5 K HA -0.092 4.187 4.320 -0.068 0.000 0.207 5 K C 2.199 178.860 176.600 0.101 0.000 1.049 5 K CA 1.589 57.930 56.287 0.089 0.000 0.931 5 K CB -0.643 31.900 32.500 0.072 0.000 0.714 5 K HN 0.370 nan 8.250 nan 0.000 0.440 6 R N 0.223 120.795 120.500 0.120 0.000 2.080 6 R HA -0.017 4.282 4.340 -0.068 0.000 0.236 6 R C 2.187 178.588 176.300 0.167 0.000 1.137 6 R CA 1.554 57.733 56.100 0.133 0.000 0.943 6 R CB -0.623 29.776 30.300 0.163 0.000 0.846 6 R HN 0.477 nan 8.270 nan 0.000 0.431 7 I N 0.972 121.662 120.570 0.199 0.000 2.163 7 I HA -0.288 3.841 4.170 -0.068 0.000 0.243 7 I C 2.316 178.527 176.117 0.156 0.000 1.085 7 I CA 1.245 62.651 61.300 0.176 0.000 1.347 7 I CB -0.907 37.216 38.000 0.206 0.000 1.044 7 I HN 0.135 nan 8.210 nan 0.000 0.408 8 M N 0.348 120.055 119.600 0.177 0.000 2.159 8 M HA -0.171 4.268 4.480 -0.068 0.000 0.263 8 M C 2.151 178.511 176.300 0.100 0.000 1.063 8 M CA 1.428 56.826 55.300 0.164 0.000 1.110 8 M CB -1.159 31.528 32.600 0.145 0.000 1.374 8 M HN 0.227 nan 8.290 nan 0.000 0.411 9 K N 0.207 120.658 120.400 0.085 0.000 2.057 9 K HA -0.159 4.120 4.320 -0.068 0.000 0.207 9 K C 1.970 178.600 176.600 0.049 0.000 1.049 9 K CA 1.305 57.628 56.287 0.060 0.000 0.931 9 K CB -0.113 32.419 32.500 0.053 0.000 0.714 9 K HN 0.448 nan 8.250 nan 0.000 0.440 10 E N 0.616 120.852 120.200 0.060 0.000 2.077 10 E HA -0.168 4.141 4.350 -0.068 0.000 0.193 10 E C 2.040 178.644 176.600 0.007 0.000 0.989 10 E CA 0.803 57.229 56.400 0.043 0.000 0.800 10 E CB -0.035 29.707 29.700 0.071 0.000 0.746 10 E HN 0.198 nan 8.360 nan 0.000 0.452 11 I N 1.236 121.799 120.570 -0.012 0.000 2.194 11 I HA -0.291 3.838 4.170 -0.068 0.000 0.246 11 I C 2.512 178.621 176.117 -0.013 0.000 1.093 11 I CA 1.517 62.785 61.300 -0.053 0.000 1.355 11 I CB -0.875 37.090 38.000 -0.058 0.000 1.046 11 I HN 0.169 nan 8.210 nan 0.000 0.413 12 Q N 0.849 120.659 119.800 0.016 0.000 2.083 12 Q HA -0.012 4.286 4.340 -0.068 0.000 0.198 12 Q C 2.274 178.281 176.000 0.011 0.000 0.969 12 Q CA 1.951 57.765 55.803 0.019 0.000 0.838 12 Q CB -0.319 28.436 28.738 0.029 0.000 0.900 12 Q HN 0.455 nan 8.270 nan 0.000 0.436 13 A N -0.631 122.196 122.820 0.011 0.000 1.940 13 A HA -0.156 4.123 4.320 -0.068 0.000 0.219 13 A C 2.203 179.788 177.584 0.002 0.000 1.176 13 A CA 1.827 53.868 52.037 0.007 0.000 0.631 13 A CB -0.747 18.258 19.000 0.009 0.000 0.814 13 A HN 0.269 nan 8.150 nan 0.000 0.446 14 V N -0.085 119.828 119.914 -0.002 0.000 2.407 14 V HA -0.125 3.954 4.120 -0.068 0.000 0.245 14 V C 3.137 179.230 176.094 -0.001 0.000 1.041 14 V CA 2.364 64.663 62.300 -0.003 0.000 1.040 14 V CB -1.084 30.732 31.823 -0.013 0.000 0.671 14 V HN 0.693 nan 8.190 nan 0.000 0.455 15 K N -0.154 120.243 120.400 -0.004 0.000 2.147 15 K HA -0.247 4.032 4.320 -0.068 0.000 0.205 15 K C 1.650 178.254 176.600 0.006 0.000 1.049 15 K CA 1.967 58.255 56.287 0.002 0.000 0.936 15 K CB -0.784 31.719 32.500 0.004 0.000 0.722 15 K HN 0.572 nan 8.250 nan 0.000 0.446 16 D N 0.105 120.508 120.400 0.005 0.000 2.363 16 D HA 0.004 4.602 4.640 -0.068 0.000 0.226 16 D C -0.111 176.188 176.300 -0.001 0.000 1.020 16 D CA 0.677 54.679 54.000 0.004 0.000 0.892 16 D CB 0.322 41.125 40.800 0.004 0.000 0.900 16 D HN 0.542 nan 8.370 nan 0.000 0.531 17 D N -0.593 119.805 120.400 -0.004 0.000 2.886 17 D HA 0.163 4.762 4.640 -0.068 0.000 0.355 17 D C -1.883 174.407 176.300 -0.017 0.000 1.274 17 D CA -1.846 52.145 54.000 -0.014 0.000 0.836 17 D CB 0.873 41.664 40.800 -0.015 0.000 1.109 17 D HN -0.168 nan 8.370 nan 0.000 0.488 18 P HA -0.086 nan 4.420 nan 0.000 0.218 18 P C 1.160 178.436 177.300 -0.040 0.000 1.148 18 P CA 0.958 64.063 63.100 0.008 0.000 0.822 18 P CB 0.275 31.989 31.700 0.023 0.000 0.784 19 A N -0.235 122.516 122.820 -0.116 0.000 2.121 19 A HA 0.062 4.340 4.320 -0.068 0.000 0.218 19 A C 2.155 179.443 177.584 -0.494 0.000 1.154 19 A CA 1.388 53.245 52.037 -0.300 0.000 0.679 19 A CB -1.241 17.653 19.000 -0.176 0.000 0.795 19 A HN 0.204 nan 8.150 nan 0.000 0.458 20 A N -1.639 121.045 122.820 -0.226 0.000 2.168 20 A HA 0.103 4.382 4.320 -0.068 0.000 0.215 20 A C 0.859 178.447 177.584 0.006 0.000 1.152 20 A CA 1.049 53.011 52.037 -0.126 0.000 0.716 20 A CB -0.746 18.234 19.000 -0.034 0.000 0.794 20 A HN 0.796 nan 8.150 nan 0.000 0.465 21 H N -2.399 116.708 119.070 0.061 0.000 2.936 21 H HA -0.119 4.383 4.556 -0.089 0.000 0.276 21 H C -0.611 174.782 175.328 0.109 0.000 1.216 21 H CA 0.205 56.302 56.048 0.081 0.000 1.132 21 H CB -1.355 28.466 29.762 0.099 0.000 1.303 21 H HN 0.357 nan 8.280 nan 0.000 0.370 22 I N 1.658 122.339 120.570 0.184 0.000 2.460 22 I HA 0.324 4.453 4.170 -0.068 0.000 0.298 22 I C 1.081 177.254 176.117 0.094 0.000 0.989 22 I CA -0.213 61.177 61.300 0.150 0.000 1.173 22 I CB 1.587 39.648 38.000 0.101 0.000 1.338 22 I HN 0.208 nan 8.210 nan 0.000 0.456 23 T N 4.501 119.099 114.554 0.073 0.000 2.907 23 T HA 0.789 5.098 4.350 -0.068 0.000 0.292 23 T C -0.807 173.886 174.700 -0.012 0.000 1.043 23 T CA -0.805 61.309 62.100 0.024 0.000 1.003 23 T CB 2.276 71.153 68.868 0.015 0.000 1.084 23 T HN 0.449 nan 8.240 nan 0.000 0.483 24 L N 1.762 122.951 121.223 -0.057 0.000 2.516 24 L HA 0.550 4.849 4.340 -0.068 0.000 0.267 24 L C -1.222 175.531 176.870 -0.195 0.000 0.957 24 L CA -0.478 54.289 54.840 -0.121 0.000 0.860 24 L CB 1.730 43.710 42.059 -0.131 0.000 1.265 24 L HN 0.849 nan 8.230 nan 0.000 0.403 25 E N 3.634 123.699 120.200 -0.226 0.000 2.356 25 E HA 0.369 4.678 4.350 -0.068 0.000 0.275 25 E C -1.315 175.119 176.600 -0.277 0.000 0.904 25 E CA -0.657 55.598 56.400 -0.242 0.000 0.757 25 E CB 2.739 32.388 29.700 -0.086 0.000 1.232 25 E HN 0.240 nan 8.360 nan 0.000 0.442 26 F N 0.646 120.589 119.950 -0.013 0.000 2.459 26 F HA -0.008 4.483 4.527 -0.061 0.000 0.346 26 F C 1.911 177.698 175.800 -0.020 0.000 1.128 26 F CA -0.296 57.693 58.000 -0.019 0.000 1.268 26 F CB 0.439 39.422 39.000 -0.027 0.000 1.161 26 F HN 0.239 nan 8.300 nan 0.000 0.583 27 V N 0.655 120.670 119.914 0.168 0.000 2.307 27 V HA -0.141 3.938 4.120 -0.068 0.000 0.245 27 V C 0.900 177.020 176.094 0.044 0.000 1.045 27 V CA 1.847 64.187 62.300 0.067 0.000 1.024 27 V CB -0.505 31.327 31.823 0.014 0.000 0.651 27 V HN 0.835 nan 8.190 nan 0.000 0.449 28 S N -1.315 114.409 115.700 0.040 0.000 2.806 28 S HA 0.417 4.846 4.470 -0.068 0.000 0.306 28 S C 0.034 174.613 174.600 -0.034 0.000 1.167 28 S CA -0.684 57.512 58.200 -0.007 0.000 0.847 28 S CB 1.886 65.055 63.200 -0.051 0.000 1.216 28 S HN 0.293 nan 8.310 nan 0.000 0.532 29 E N 0.236 120.401 120.200 -0.057 0.000 2.463 29 E HA 0.181 4.490 4.350 -0.068 0.000 0.193 29 E C 0.818 177.349 176.600 -0.115 0.000 1.041 29 E CA 0.007 56.351 56.400 -0.094 0.000 0.879 29 E CB 0.324 29.988 29.700 -0.060 0.000 0.997 29 E HN 0.465 nan 8.360 nan 0.000 0.478 30 S N 0.763 116.400 115.700 -0.104 0.000 2.503 30 S HA -0.015 4.414 4.470 -0.068 0.000 0.217 30 S C -0.106 174.425 174.600 -0.116 0.000 0.999 30 S CA 0.516 58.663 58.200 -0.090 0.000 0.914 30 S CB 0.136 63.298 63.200 -0.064 0.000 0.782 30 S HN 0.459 nan 8.310 nan 0.000 0.520 31 D N -1.116 119.175 120.400 -0.182 0.000 2.665 31 D HA 0.302 4.901 4.640 -0.068 0.000 0.287 31 D C -0.269 175.840 176.300 -0.317 0.000 1.266 31 D CA -0.773 53.082 54.000 -0.241 0.000 0.830 31 D CB 0.441 41.001 40.800 -0.400 0.000 1.356 31 D HN 0.049 nan 8.370 nan 0.000 0.437 32 I N -2.718 117.702 120.570 -0.251 0.000 4.009 32 I HA 0.409 4.538 4.170 -0.068 0.000 0.331 32 I C 0.526 176.752 176.117 0.182 0.000 1.462 32 I CA -0.120 61.096 61.300 -0.139 0.000 1.117 32 I CB -0.465 37.421 38.000 -0.189 0.000 1.091 32 I HN 0.598 nan 8.210 nan 0.000 0.410 33 H N -2.401 116.731 119.070 0.104 0.000 2.705 33 H HA 0.405 4.919 4.556 -0.070 0.000 0.269 33 H C 0.167 175.439 175.328 -0.094 0.000 0.998 33 H CA -0.119 55.927 56.048 -0.003 0.000 1.193 33 H CB -0.328 29.395 29.762 -0.065 0.000 1.485 33 H HN 0.260 nan 8.280 nan 0.000 0.521 34 H N 0.914 119.950 119.070 -0.056 0.000 2.519 34 H HA 0.445 4.959 4.556 -0.069 0.000 0.316 34 H C -0.867 174.482 175.328 0.035 0.000 1.065 34 H CA -0.527 55.523 56.048 0.003 0.000 1.264 34 H CB 1.449 31.181 29.762 -0.050 0.000 1.413 34 H HN 0.127 nan 8.280 nan 0.000 0.465 35 L N 2.815 124.088 121.223 0.085 0.000 2.359 35 L HA 0.378 4.677 4.340 -0.068 0.000 0.256 35 L C -0.337 176.521 176.870 -0.019 0.000 1.026 35 L CA -0.950 53.885 54.840 -0.009 0.000 0.828 35 L CB 1.513 43.483 42.059 -0.148 0.000 1.406 35 L HN 0.297 nan 8.230 nan 0.000 0.413 36 K N 0.742 121.114 120.400 -0.048 0.000 2.274 36 K HA 0.744 5.023 4.320 -0.068 0.000 0.262 36 K C -0.269 176.292 176.600 -0.064 0.000 0.961 36 K CA -0.394 55.866 56.287 -0.046 0.000 0.833 36 K CB 1.846 34.327 32.500 -0.032 0.000 1.102 36 K HN 0.781 nan 8.250 nan 0.000 0.436 37 G N 0.853 109.619 108.800 -0.057 0.000 2.400 37 G HA2 0.569 4.488 3.960 -0.068 0.000 0.333 37 G HA3 0.569 4.488 3.960 -0.068 0.000 0.333 37 G C -0.539 174.363 174.900 0.003 0.000 1.143 37 G CA -0.357 44.727 45.100 -0.026 0.000 0.914 37 G HN 0.506 nan 8.290 nan 0.000 0.480 38 T N -1.473 113.109 114.554 0.047 0.000 2.903 38 T HA 0.794 5.103 4.350 -0.068 0.000 0.299 38 T C -0.816 173.995 174.700 0.185 0.000 1.093 38 T CA -0.824 61.299 62.100 0.038 0.000 1.002 38 T CB 1.760 70.612 68.868 -0.027 0.000 1.127 38 T HN 1.172 nan 8.240 nan 0.000 0.488 39 F N -0.171 119.847 119.950 0.114 0.000 2.645 39 F HA 0.804 5.351 4.527 0.034 0.000 0.310 39 F C -1.764 174.171 175.800 0.224 0.000 1.102 39 F CA -1.791 56.295 58.000 0.144 0.000 0.952 39 F CB 1.045 40.117 39.000 0.120 0.000 1.326 39 F HN 0.593 nan 8.300 nan 0.000 0.456 40 L N 2.103 123.514 121.223 0.314 0.000 2.357 40 L HA 0.622 4.921 4.340 -0.068 0.000 0.273 40 L C 0.926 178.063 176.870 0.445 0.000 1.080 40 L CA -0.956 54.018 54.840 0.223 0.000 0.803 40 L CB 1.208 43.305 42.059 0.063 0.000 1.174 40 L HN 1.025 nan 8.230 nan 0.000 0.443 41 G N 1.961 111.055 108.800 0.489 0.000 2.432 41 G HA2 0.249 4.168 3.960 -0.068 0.000 0.239 41 G HA3 0.249 4.168 3.960 -0.068 0.000 0.239 41 G C -2.538 172.585 174.900 0.372 0.000 1.291 41 G CA -0.686 44.761 45.100 0.578 0.000 0.863 41 G HN 0.355 nan 8.290 nan 0.000 0.560 42 P HA 0.168 nan 4.420 nan 0.000 0.271 42 P C -2.144 175.284 177.300 0.214 0.000 1.220 42 P CA -0.988 62.253 63.100 0.234 0.000 0.768 42 P CB 0.776 32.593 31.700 0.196 0.000 0.848 43 P HA 0.056 nan 4.420 nan 0.000 0.274 43 P C 0.642 178.016 177.300 0.123 0.000 1.231 43 P CA 0.414 63.595 63.100 0.136 0.000 0.790 43 P CB 0.469 32.236 31.700 0.112 0.000 0.951 44 G N 0.222 109.085 108.800 0.104 0.000 2.143 44 G HA2 -0.165 3.754 3.960 -0.068 0.000 0.248 44 G HA3 -0.165 3.754 3.960 -0.068 0.000 0.248 44 G C 0.079 175.041 174.900 0.104 0.000 0.991 44 G CA 0.282 45.435 45.100 0.089 0.000 0.689 44 G HN 0.753 nan 8.290 nan 0.000 0.522 45 T N -0.529 114.104 114.554 0.131 0.000 2.906 45 T HA 0.575 4.883 4.350 -0.068 0.000 0.295 45 T C -1.687 173.073 174.700 0.100 0.000 1.075 45 T CA -0.778 61.421 62.100 0.164 0.000 1.005 45 T CB 2.544 71.579 68.868 0.278 0.000 1.136 45 T HN -0.143 nan 8.240 nan 0.000 0.498 46 P HA -0.012 nan 4.420 nan 0.000 0.223 46 P C 0.158 177.330 177.300 -0.213 0.000 1.144 46 P CA 1.045 64.025 63.100 -0.200 0.000 0.783 46 P CB -0.044 31.415 31.700 -0.402 0.000 0.771 47 Y N -1.178 119.245 120.300 0.205 0.000 2.468 47 Y HA 0.178 4.694 4.550 -0.057 0.000 0.268 47 Y C 1.058 177.137 175.900 0.298 0.000 1.177 47 Y CA -0.509 57.777 58.100 0.309 0.000 1.265 47 Y CB -0.380 38.257 38.460 0.295 0.000 1.103 47 Y HN -0.035 nan 8.280 nan 0.000 0.522 48 E N 0.565 120.933 120.200 0.281 0.000 2.384 48 E HA 0.261 4.570 4.350 -0.068 0.000 0.266 48 E C 1.082 177.772 176.600 0.151 0.000 1.012 48 E CA 0.962 57.486 56.400 0.208 0.000 0.901 48 E CB 0.317 30.099 29.700 0.137 0.000 0.967 48 E HN 0.589 nan 8.360 nan 0.000 0.435 49 G N 2.761 111.631 108.800 0.116 0.000 2.194 49 G HA2 -0.228 3.691 3.960 -0.068 0.000 0.236 49 G HA3 -0.228 3.691 3.960 -0.068 0.000 0.236 49 G C 0.390 175.288 174.900 -0.004 0.000 0.987 49 G CA -0.141 44.985 45.100 0.043 0.000 0.635 49 G HN 0.845 nan 8.290 nan 0.000 0.520 50 G N -0.129 108.690 108.800 0.032 0.000 2.420 50 G HA2 0.553 4.472 3.960 -0.068 0.000 0.284 50 G HA3 0.553 4.472 3.960 -0.068 0.000 0.284 50 G C -0.346 174.322 174.900 -0.386 0.000 1.177 50 G CA 0.137 45.087 45.100 -0.250 0.000 0.841 50 G HN 0.475 nan 8.290 nan 0.000 0.527 51 K N 1.264 121.315 120.400 -0.581 0.000 2.358 51 K HA 0.477 4.756 4.320 -0.068 0.000 0.260 51 K C -1.407 174.792 176.600 -0.669 0.000 0.956 51 K CA -0.633 55.383 56.287 -0.452 0.000 0.834 51 K CB 0.817 33.172 32.500 -0.242 0.000 1.102 51 K HN 0.273 nan 8.250 nan 0.000 0.431 52 F N 3.315 123.034 119.950 -0.385 0.000 2.427 52 F HA 0.346 4.833 4.527 -0.068 0.000 0.346 52 F C -0.129 175.450 175.800 -0.368 0.000 1.120 52 F CA -0.848 56.912 58.000 -0.400 0.000 1.033 52 F CB 1.802 40.369 39.000 -0.721 0.000 1.126 52 F HN 0.045 nan 8.300 nan 0.000 0.462 53 V N 4.349 124.254 119.914 -0.016 0.000 2.459 53 V HA 0.587 4.666 4.120 -0.068 0.000 0.295 53 V C -0.530 175.499 176.094 -0.110 0.000 1.029 53 V CA -0.810 61.455 62.300 -0.059 0.000 0.874 53 V CB 1.798 33.602 31.823 -0.031 0.000 0.985 53 V HN 0.496 nan 8.190 nan 0.000 0.438 54 V N 3.251 123.062 119.914 -0.171 0.000 2.483 54 V HA 0.331 4.410 4.120 -0.068 0.000 0.297 54 V C -0.427 175.587 176.094 -0.134 0.000 1.027 54 V CA -0.691 61.442 62.300 -0.278 0.000 0.855 54 V CB 1.933 33.531 31.823 -0.375 0.000 0.995 54 V HN 0.974 nan 8.190 nan 0.000 0.424 55 D N 4.220 124.567 120.400 -0.087 0.000 2.390 55 D HA 0.433 5.032 4.640 -0.068 0.000 0.249 55 D C -0.567 175.704 176.300 -0.049 0.000 1.144 55 D CA 0.328 54.310 54.000 -0.029 0.000 0.880 55 D CB 0.622 41.431 40.800 0.015 0.000 1.182 55 D HN 0.454 nan 8.370 nan 0.000 0.451 56 I N 2.692 123.238 120.570 -0.039 0.000 2.498 56 I HA 0.324 4.453 4.170 -0.068 0.000 0.290 56 I C -0.595 175.456 176.117 -0.109 0.000 1.032 56 I CA -0.970 60.274 61.300 -0.094 0.000 1.073 56 I CB 2.013 39.937 38.000 -0.127 0.000 1.251 56 I HN 0.322 nan 8.210 nan 0.000 0.426 57 E N 6.136 126.231 120.200 -0.175 0.000 2.185 57 E HA 0.445 4.754 4.350 -0.068 0.000 0.261 57 E C -1.233 175.214 176.600 -0.254 0.000 0.879 57 E CA -0.744 55.497 56.400 -0.265 0.000 0.756 57 E CB 1.693 31.228 29.700 -0.274 0.000 1.152 57 E HN 0.417 nan 8.360 nan 0.000 0.416 58 V N 3.129 122.893 119.914 -0.250 0.000 2.439 58 V HA 0.754 4.833 4.120 -0.068 0.000 0.282 58 V C -2.424 173.560 176.094 -0.184 0.000 1.039 58 V CA -2.100 60.014 62.300 -0.311 0.000 0.913 58 V CB 0.844 32.380 31.823 -0.479 0.000 0.983 58 V HN 0.606 nan 8.190 nan 0.000 0.460 59 P HA 0.400 nan 4.420 nan 0.000 0.276 59 P C 0.971 178.266 177.300 -0.008 0.000 1.244 59 P CA -0.632 62.418 63.100 -0.084 0.000 0.801 59 P CB 0.755 32.420 31.700 -0.059 0.000 1.006 60 M N 0.276 119.857 119.600 -0.031 0.000 2.108 60 M HA -0.235 4.204 4.480 -0.068 0.000 0.257 60 M C 1.366 177.720 176.300 0.090 0.000 1.071 60 M CA 2.151 57.460 55.300 0.015 0.000 1.093 60 M CB -0.753 31.842 32.600 -0.008 0.000 1.345 60 M HN 0.469 nan 8.290 nan 0.000 0.403 61 E N -0.911 119.349 120.200 0.100 0.000 2.482 61 E HA -0.058 4.250 4.350 -0.068 0.000 0.196 61 E C -0.019 176.728 176.600 0.244 0.000 1.047 61 E CA -0.079 56.422 56.400 0.169 0.000 0.869 61 E CB -0.086 29.698 29.700 0.140 0.000 0.836 61 E HN 0.337 nan 8.360 nan 0.000 0.520 62 Y N 2.055 122.391 120.300 0.060 0.000 2.805 62 Y HA -0.061 4.444 4.550 -0.073 0.000 0.337 62 Y C -1.532 174.395 175.900 0.046 0.000 1.252 62 Y CA -1.514 56.602 58.100 0.027 0.000 1.515 62 Y CB 0.765 39.211 38.460 -0.023 0.000 1.305 62 Y HN 0.002 nan 8.280 nan 0.000 0.600 63 P HA -0.006 nan 4.420 nan 0.000 0.255 63 P C 0.244 177.299 177.300 -0.407 0.000 1.301 63 P CA 0.780 63.233 63.100 -1.079 0.000 0.817 63 P CB -0.237 30.809 31.700 -1.090 0.000 1.259 64 F N -0.207 119.759 119.950 0.026 0.000 2.789 64 F HA 0.195 4.684 4.527 -0.063 0.000 0.300 64 F C 1.152 177.050 175.800 0.164 0.000 1.132 64 F CA 0.410 58.480 58.000 0.117 0.000 1.404 64 F CB 0.082 39.111 39.000 0.048 0.000 1.114 64 F HN -0.258 nan 8.300 nan 0.000 0.584 65 K N 1.037 121.556 120.400 0.198 0.000 2.318 65 K HA 0.390 4.669 4.320 -0.068 0.000 0.249 65 K C -2.720 173.646 176.600 -0.389 0.000 0.942 65 K CA -2.711 53.583 56.287 0.010 0.000 0.808 65 K CB 1.364 33.877 32.500 0.023 0.000 1.189 65 K HN -0.271 nan 8.250 nan 0.000 0.428 66 P HA 0.159 nan 4.420 nan 0.000 0.272 66 P C -2.452 174.424 177.300 -0.707 0.000 1.223 66 P CA -1.066 61.183 63.100 -1.418 0.000 0.784 66 P CB -0.003 31.183 31.700 -0.858 0.000 0.923 67 P HA 0.186 nan 4.420 nan 0.000 0.276 67 P C -0.390 176.724 177.300 -0.311 0.000 1.244 67 P CA -0.142 62.696 63.100 -0.436 0.000 0.801 67 P CB 0.270 31.695 31.700 -0.457 0.000 1.006 68 K N 2.908 123.175 120.400 -0.222 0.000 2.262 68 K HA 0.519 4.798 4.320 -0.068 0.000 0.282 68 K C 0.083 176.611 176.600 -0.120 0.000 1.066 68 K CA -0.436 55.764 56.287 -0.145 0.000 0.901 68 K CB -0.064 32.370 32.500 -0.110 0.000 1.089 68 K HN 0.519 nan 8.250 nan 0.000 0.476 69 M N 2.614 122.160 119.600 -0.091 0.000 2.393 69 M HA 0.404 4.843 4.480 -0.068 0.000 0.316 69 M C -0.445 175.837 176.300 -0.029 0.000 1.087 69 M CA -0.869 54.384 55.300 -0.080 0.000 0.937 69 M CB 2.250 34.793 32.600 -0.094 0.000 1.668 69 M HN 0.803 nan 8.290 nan 0.000 0.438 70 Q N 1.758 121.541 119.800 -0.028 0.000 2.309 70 Q HA 0.551 4.850 4.340 -0.068 0.000 0.273 70 Q C -1.644 174.379 176.000 0.039 0.000 1.040 70 Q CA -0.807 55.032 55.803 0.059 0.000 0.834 70 Q CB 1.700 30.480 28.738 0.071 0.000 1.345 70 Q HN 0.521 nan 8.270 nan 0.000 0.414 71 F N 2.321 122.304 119.950 0.055 0.000 2.578 71 F HA 0.000 4.474 4.527 -0.088 0.000 0.376 71 F C 1.005 176.841 175.800 0.060 0.000 1.085 71 F CA 0.579 58.625 58.000 0.076 0.000 1.260 71 F CB 0.695 39.752 39.000 0.094 0.000 1.095 71 F HN 0.705 nan 8.300 nan 0.000 0.573 72 D N 0.894 121.385 120.400 0.152 0.000 2.183 72 D HA -0.040 4.559 4.640 -0.068 0.000 0.205 72 D C 0.770 177.162 176.300 0.152 0.000 0.962 72 D CA 0.922 54.990 54.000 0.114 0.000 0.849 72 D CB -0.188 40.642 40.800 0.049 0.000 0.978 72 D HN 0.385 nan 8.370 nan 0.000 0.488 73 T N 1.432 116.131 114.554 0.242 0.000 2.916 73 T HA 0.024 4.333 4.350 -0.068 0.000 0.303 73 T C 0.475 175.325 174.700 0.250 0.000 1.025 73 T CA -0.133 62.114 62.100 0.244 0.000 1.142 73 T CB 1.262 70.330 68.868 0.333 0.000 0.947 73 T HN -0.088 nan 8.240 nan 0.000 0.544 74 K N 3.266 123.727 120.400 0.101 0.000 2.349 74 K HA 0.367 4.646 4.320 -0.068 0.000 0.289 74 K C -1.055 175.728 176.600 0.305 0.000 1.064 74 K CA -0.349 55.945 56.287 0.012 0.000 0.947 74 K CB 0.161 32.324 32.500 -0.561 0.000 1.007 74 K HN 0.331 nan 8.250 nan 0.000 0.478 75 V N 4.907 125.053 119.914 0.387 0.000 2.680 75 V HA 0.199 4.278 4.120 -0.068 0.000 0.309 75 V C -1.140 175.250 176.094 0.494 0.000 1.052 75 V CA -1.024 61.561 62.300 0.476 0.000 0.908 75 V CB 1.398 33.246 31.823 0.043 0.000 1.001 75 V HN 0.630 nan 8.190 nan 0.000 0.431 76 Y N 4.408 124.874 120.300 0.276 0.000 2.518 76 Y HA 0.673 5.181 4.550 -0.069 0.000 0.344 76 Y C -0.308 175.638 175.900 0.077 0.000 0.982 76 Y CA -0.134 57.814 58.100 -0.253 0.000 1.234 76 Y CB 0.259 38.103 38.460 -1.025 0.000 1.114 76 Y HN 0.843 nan 8.280 nan 0.000 0.515 77 H N 5.820 124.714 119.070 -0.294 0.000 3.112 77 H HA 0.295 4.815 4.556 -0.060 0.000 0.347 77 H C -2.472 172.726 175.328 -0.217 0.000 1.188 77 H CA -1.773 54.221 56.048 -0.091 0.000 1.240 77 H CB 2.424 32.089 29.762 -0.162 0.000 1.920 77 H HN 0.274 nan 8.280 nan 0.000 0.535 78 P HA -0.096 nan 4.420 nan 0.000 0.217 78 P C -0.124 177.089 177.300 -0.146 0.000 1.148 78 P CA 1.548 64.415 63.100 -0.388 0.000 0.828 78 P CB 0.231 31.549 31.700 -0.637 0.000 0.783 79 N N -1.745 117.009 118.700 0.090 0.000 2.203 79 N HA 0.208 4.907 4.740 -0.068 0.000 0.207 79 N C -0.089 175.444 175.510 0.038 0.000 1.130 79 N CA 0.037 53.134 53.050 0.079 0.000 0.861 79 N CB 0.324 38.867 38.487 0.093 0.000 1.005 79 N HN 0.131 nan 8.380 nan 0.000 0.507 80 I N -0.233 120.344 120.570 0.012 0.000 2.498 80 I HA 0.225 4.354 4.170 -0.068 0.000 0.290 80 I C -0.328 175.779 176.117 -0.017 0.000 1.032 80 I CA -0.959 60.298 61.300 -0.072 0.000 1.073 80 I CB 2.050 39.845 38.000 -0.342 0.000 1.251 80 I HN -0.122 nan 8.210 nan 0.000 0.426 81 S N 2.972 118.689 115.700 0.028 0.000 2.481 81 S HA 0.088 4.517 4.470 -0.068 0.000 0.276 81 S C 1.246 175.902 174.600 0.093 0.000 1.247 81 S CA -0.340 57.895 58.200 0.058 0.000 1.053 81 S CB 0.686 63.924 63.200 0.064 0.000 0.925 81 S HN 0.760 nan 8.310 nan 0.000 0.491 82 S N 3.997 119.782 115.700 0.143 0.000 2.561 82 S HA 0.001 4.430 4.470 -0.068 0.000 0.225 82 S C 1.199 175.880 174.600 0.134 0.000 0.977 82 S CA 0.454 58.792 58.200 0.229 0.000 0.926 82 S CB -0.119 63.374 63.200 0.488 0.000 0.769 82 S HN 0.560 nan 8.310 nan 0.000 0.533 83 V N 1.839 121.815 119.914 0.103 0.000 2.690 83 V HA 0.049 4.128 4.120 -0.068 0.000 0.240 83 V C 2.753 178.881 176.094 0.056 0.000 1.078 83 V CA 1.465 63.804 62.300 0.065 0.000 1.102 83 V CB -0.508 31.354 31.823 0.065 0.000 0.800 83 V HN 0.759 nan 8.190 nan 0.000 0.479 84 T N -2.816 111.778 114.554 0.067 0.000 3.014 84 T HA 0.315 4.624 4.350 -0.068 0.000 0.250 84 T C 1.619 176.375 174.700 0.092 0.000 1.060 84 T CA 1.013 63.152 62.100 0.066 0.000 1.040 84 T CB 0.768 69.670 68.868 0.058 0.000 0.971 84 T HN 0.994 nan 8.240 nan 0.000 0.497 85 G N 1.652 110.524 108.800 0.119 0.000 2.162 85 G HA2 -0.095 3.824 3.960 -0.068 0.000 0.260 85 G HA3 -0.095 3.824 3.960 -0.068 0.000 0.260 85 G C 0.374 175.396 174.900 0.204 0.000 0.976 85 G CA 0.039 45.256 45.100 0.194 0.000 0.655 85 G HN 1.232 nan 8.290 nan 0.000 0.533 86 A N -0.344 122.552 122.820 0.127 0.000 2.483 86 A HA 0.640 4.919 4.320 -0.068 0.000 0.238 86 A C 0.471 178.123 177.584 0.115 0.000 1.070 86 A CA 0.475 52.575 52.037 0.106 0.000 0.770 86 A CB 0.295 19.335 19.000 0.066 0.000 1.008 86 A HN 0.862 nan 8.150 nan 0.000 0.497 87 I N 0.726 121.363 120.570 0.112 0.000 2.474 87 I HA 0.287 4.416 4.170 -0.068 0.000 0.294 87 I C -0.526 175.627 176.117 0.060 0.000 1.005 87 I CA -0.377 60.988 61.300 0.109 0.000 1.113 87 I CB 1.960 40.058 38.000 0.162 0.000 1.289 87 I HN 0.576 nan 8.210 nan 0.000 0.436 88 C N 7.460 126.784 119.300 0.041 0.000 2.258 88 C HA 0.746 5.165 4.460 -0.068 0.000 0.321 88 C C -0.751 174.253 174.990 0.023 0.000 1.168 88 C CA -0.315 58.719 59.018 0.026 0.000 1.531 88 C CB -0.475 27.272 27.740 0.012 0.000 2.095 88 C HN 0.591 nan 8.230 nan 0.000 0.449 89 L N 4.502 125.743 121.223 0.030 0.000 2.588 89 L HA 0.466 4.765 4.340 -0.068 0.000 0.263 89 L C 0.444 177.341 176.870 0.045 0.000 0.935 89 L CA 0.922 55.780 54.840 0.030 0.000 0.891 89 L CB 1.073 43.153 42.059 0.034 0.000 1.318 89 L HN 0.682 nan 8.230 nan 0.000 0.409 90 D N 4.177 124.600 120.400 0.039 0.000 2.123 90 D HA -0.223 4.376 4.640 -0.068 0.000 0.196 90 D C 1.617 177.972 176.300 0.092 0.000 0.992 90 D CA 2.358 56.388 54.000 0.051 0.000 0.833 90 D CB -0.593 40.227 40.800 0.033 0.000 0.954 90 D HN 0.810 nan 8.370 nan 0.000 0.455 91 I N -3.047 117.589 120.570 0.110 0.000 2.756 91 I HA -0.004 4.125 4.170 -0.068 0.000 0.262 91 I C 2.008 178.330 176.117 0.343 0.000 1.225 91 I CA 0.770 62.194 61.300 0.206 0.000 1.472 91 I CB -0.033 38.073 38.000 0.177 0.000 1.094 91 I HN 0.090 nan 8.210 nan 0.000 0.454 92 L N 0.955 122.292 121.223 0.191 0.000 2.446 92 L HA 0.156 4.455 4.340 -0.068 0.000 0.219 92 L C 2.234 179.139 176.870 0.059 0.000 1.116 92 L CA 1.560 56.461 54.840 0.103 0.000 0.844 92 L CB -0.841 41.248 42.059 0.051 0.000 0.970 92 L HN 0.469 nan 8.230 nan 0.000 0.457 93 K N -0.801 119.652 120.400 0.089 0.000 3.334 93 K HA 0.228 4.507 4.320 -0.068 0.000 0.249 93 K C 1.572 178.229 176.600 0.096 0.000 1.231 93 K CA 0.642 56.968 56.287 0.064 0.000 1.266 93 K CB -0.736 31.792 32.500 0.046 0.000 2.012 93 K HN 0.209 nan 8.250 nan 0.000 0.440 94 N N 0.198 118.949 118.700 0.085 0.000 2.373 94 N HA 0.194 4.893 4.740 -0.068 0.000 0.181 94 N C 0.928 176.496 175.510 0.096 0.000 1.082 94 N CA 0.543 53.642 53.050 0.083 0.000 0.885 94 N CB 0.646 39.165 38.487 0.052 0.000 0.977 94 N HN 0.496 nan 8.380 nan 0.000 0.462 95 A N 0.061 122.947 122.820 0.110 0.000 2.610 95 A HA 0.051 4.330 4.320 -0.068 0.000 0.286 95 A C -0.259 177.388 177.584 0.105 0.000 1.306 95 A CA -0.649 51.436 52.037 0.080 0.000 0.942 95 A CB -0.343 18.682 19.000 0.041 0.000 1.112 95 A HN 0.371 nan 8.150 nan 0.000 0.527 96 W N 0.733 122.034 121.300 0.002 0.000 2.170 96 W HA 0.455 5.068 4.660 -0.079 0.000 0.336 96 W C -0.445 176.067 176.519 -0.011 0.000 1.283 96 W CA 0.698 58.042 57.345 -0.001 0.000 1.224 96 W CB 0.986 30.454 29.460 0.012 0.000 1.132 96 W HN 0.253 nan 8.180 nan 0.000 0.571 97 S N 5.115 120.194 115.700 -1.035 0.000 2.548 97 S HA 0.369 4.798 4.470 -0.068 0.000 0.276 97 S C -1.892 172.152 174.600 -0.927 0.000 1.129 97 S CA -1.418 56.366 58.200 -0.694 0.000 0.931 97 S CB 2.111 65.041 63.200 -0.450 0.000 1.068 97 S HN 0.257 nan 8.310 nan 0.000 0.480 98 P HA -0.095 nan 4.420 nan 0.000 0.222 98 P C 1.375 178.407 177.300 -0.446 0.000 1.142 98 P CA 1.027 63.850 63.100 -0.462 0.000 0.788 98 P CB -0.095 31.323 31.700 -0.470 0.000 0.767 99 V N -4.309 115.365 119.914 -0.400 0.000 2.951 99 V HA 0.013 4.092 4.120 -0.068 0.000 0.255 99 V C 1.103 177.005 176.094 -0.320 0.000 1.088 99 V CA 0.463 62.585 62.300 -0.297 0.000 1.109 99 V CB -1.109 30.581 31.823 -0.222 0.000 0.724 99 V HN -0.080 nan 8.190 nan 0.000 0.471 100 I N 3.067 123.319 120.570 -0.529 0.000 2.588 100 I HA 0.279 4.408 4.170 -0.068 0.000 0.283 100 I C 0.942 176.946 176.117 -0.188 0.000 1.119 100 I CA 0.594 61.589 61.300 -0.508 0.000 1.419 100 I CB 0.982 38.359 38.000 -1.039 0.000 1.394 100 I HN 0.420 nan 8.210 nan 0.000 0.562 101 T N 2.925 117.483 114.554 0.007 0.000 2.937 101 T HA 0.474 4.783 4.350 -0.068 0.000 0.283 101 T C 1.025 175.883 174.700 0.264 0.000 1.012 101 T CA -0.930 61.277 62.100 0.179 0.000 0.997 101 T CB 1.420 70.335 68.868 0.079 0.000 1.136 101 T HN 0.435 nan 8.240 nan 0.000 0.551 102 L N 0.082 121.443 121.223 0.231 0.000 2.156 102 L HA 0.042 4.341 4.340 -0.068 0.000 0.208 102 L C 2.914 179.824 176.870 0.067 0.000 1.095 102 L CA 1.240 56.157 54.840 0.129 0.000 0.770 102 L CB -0.530 41.539 42.059 0.016 0.000 0.914 102 L HN 0.818 nan 8.230 nan 0.000 0.439 103 K N -0.011 120.419 120.400 0.050 0.000 2.026 103 K HA -0.205 4.074 4.320 -0.068 0.000 0.208 103 K C 2.414 179.020 176.600 0.010 0.000 1.048 103 K CA 1.704 58.005 56.287 0.023 0.000 0.929 103 K CB -0.075 32.434 32.500 0.016 0.000 0.713 103 K HN 0.055 nan 8.250 nan 0.000 0.439 104 S N -0.012 115.697 115.700 0.015 0.000 2.359 104 S HA -0.184 4.245 4.470 -0.068 0.000 0.224 104 S C 1.975 176.570 174.600 -0.008 0.000 1.035 104 S CA 1.457 59.650 58.200 -0.011 0.000 1.018 104 S CB -0.414 62.768 63.200 -0.031 0.000 0.876 104 S HN 0.496 nan 8.310 nan 0.000 0.448 105 A N 1.382 124.235 122.820 0.055 0.000 1.883 105 A HA -0.022 4.257 4.320 -0.068 0.000 0.217 105 A C 2.100 179.659 177.584 -0.042 0.000 1.186 105 A CA 1.544 53.622 52.037 0.068 0.000 0.624 105 A CB -0.880 18.229 19.000 0.181 0.000 0.822 105 A HN 0.513 nan 8.150 nan 0.000 0.444 106 L N -0.159 121.030 121.223 -0.055 0.000 2.079 106 L HA -0.123 4.176 4.340 -0.068 0.000 0.210 106 L C 2.382 179.073 176.870 -0.297 0.000 1.081 106 L CA 1.453 56.211 54.840 -0.136 0.000 0.752 106 L CB -0.859 41.196 42.059 -0.007 0.000 0.896 106 L HN 0.425 nan 8.230 nan 0.000 0.433 107 I N -1.607 118.862 120.570 -0.168 0.000 2.315 107 I HA -0.264 3.865 4.170 -0.068 0.000 0.248 107 I C 2.308 178.297 176.117 -0.213 0.000 1.117 107 I CA 0.871 62.066 61.300 -0.174 0.000 1.404 107 I CB -0.223 37.730 38.000 -0.079 0.000 1.071 107 I HN 0.154 nan 8.210 nan 0.000 0.419 108 S N 0.795 116.395 115.700 -0.166 0.000 2.402 108 S HA -0.060 4.369 4.470 -0.068 0.000 0.229 108 S C 1.969 176.442 174.600 -0.211 0.000 1.021 108 S CA 1.055 59.170 58.200 -0.143 0.000 0.974 108 S CB -0.193 62.963 63.200 -0.074 0.000 0.800 108 S HN 0.353 nan 8.310 nan 0.000 0.484 109 L N 1.158 122.191 121.223 -0.316 0.000 2.156 109 L HA -0.102 4.197 4.340 -0.068 0.000 0.208 109 L C 2.773 179.250 176.870 -0.655 0.000 1.095 109 L CA 1.119 55.728 54.840 -0.385 0.000 0.770 109 L CB -0.450 41.410 42.059 -0.332 0.000 0.914 109 L HN 0.387 nan 8.230 nan 0.000 0.439 110 Q N 0.295 119.520 119.800 -0.959 0.000 2.119 110 Q HA -0.186 4.112 4.340 -0.068 0.000 0.201 110 Q C 2.237 178.080 176.000 -0.262 0.000 0.972 110 Q CA 1.540 56.933 55.803 -0.684 0.000 0.847 110 Q CB 0.001 28.456 28.738 -0.472 0.000 0.903 110 Q HN 0.497 nan 8.270 nan 0.000 0.433 111 A N 0.597 123.287 122.820 -0.217 0.000 2.015 111 A HA -0.123 4.156 4.320 -0.068 0.000 0.219 111 A C 1.897 179.422 177.584 -0.099 0.000 1.163 111 A CA 0.882 52.854 52.037 -0.109 0.000 0.646 111 A CB -0.445 18.503 19.000 -0.087 0.000 0.806 111 A HN 0.472 nan 8.150 nan 0.000 0.448 112 L N -0.310 120.815 121.223 -0.164 0.000 2.156 112 L HA -0.002 4.297 4.340 -0.068 0.000 0.208 112 L C 2.121 178.891 176.870 -0.167 0.000 1.095 112 L CA 1.401 56.151 54.840 -0.150 0.000 0.770 112 L CB -0.412 41.522 42.059 -0.207 0.000 0.914 112 L HN 0.385 nan 8.230 nan 0.000 0.439 113 L N -0.860 120.175 121.223 -0.314 0.000 2.093 113 L HA -0.211 4.087 4.340 -0.068 0.000 0.208 113 L C 2.553 179.464 176.870 0.069 0.000 1.085 113 L CA 1.674 56.297 54.840 -0.362 0.000 0.755 113 L CB -0.572 41.114 42.059 -0.621 0.000 0.904 113 L HN 0.461 nan 8.230 nan 0.000 0.435 114 Q N -0.195 119.643 119.800 0.064 0.000 2.230 114 Q HA -0.059 4.240 4.340 -0.068 0.000 0.202 114 Q C 0.099 176.179 176.000 0.134 0.000 0.963 114 Q CA 0.859 56.745 55.803 0.139 0.000 0.866 114 Q CB 0.433 29.224 28.738 0.089 0.000 0.931 114 Q HN 0.272 nan 8.270 nan 0.000 0.452 115 S N 1.925 117.677 115.700 0.087 0.000 2.216 115 S HA 0.372 4.801 4.470 -0.068 0.000 0.156 115 S C -2.615 171.996 174.600 0.017 0.000 1.665 115 S CA -1.035 57.202 58.200 0.061 0.000 1.262 115 S CB 1.584 64.803 63.200 0.032 0.000 1.207 115 S HN 0.183 nan 8.310 nan 0.000 0.427 116 P HA 0.049 nan 4.420 nan 0.000 0.266 116 P C -0.433 176.698 177.300 -0.281 0.000 1.193 116 P CA 0.135 63.053 63.100 -0.304 0.000 0.770 116 P CB 0.385 31.453 31.700 -1.054 0.000 0.836 117 E N 3.940 124.003 120.200 -0.228 0.000 2.751 117 E HA 0.119 4.427 4.350 -0.068 0.000 0.219 117 E C -1.638 174.844 176.600 -0.197 0.000 1.060 117 E CA -1.510 54.797 56.400 -0.155 0.000 0.893 117 E CB 0.629 30.286 29.700 -0.070 0.000 1.300 117 E HN 0.424 nan 8.360 nan 0.000 0.433 118 P HA -0.135 nan 4.420 nan 0.000 0.225 118 P C 0.500 177.742 177.300 -0.096 0.000 1.148 118 P CA 0.784 63.763 63.100 -0.202 0.000 0.779 118 P CB 0.416 32.031 31.700 -0.141 0.000 0.780 119 N N 0.182 118.842 118.700 -0.067 0.000 2.494 119 N HA -0.076 4.623 4.740 -0.068 0.000 0.182 119 N C 0.122 175.611 175.510 -0.034 0.000 1.076 119 N CA 0.994 54.021 53.050 -0.038 0.000 0.908 119 N CB -0.200 38.272 38.487 -0.025 0.000 0.967 119 N HN 0.242 nan 8.380 nan 0.000 0.449 120 D N 0.335 120.708 120.400 -0.044 0.000 2.517 120 D HA 0.174 4.773 4.640 -0.068 0.000 0.263 120 D C -2.766 173.510 176.300 -0.041 0.000 1.233 120 D CA -1.754 52.227 54.000 -0.031 0.000 0.849 120 D CB 1.379 42.167 40.800 -0.019 0.000 1.261 120 D HN -0.028 nan 8.370 nan 0.000 0.516 121 P HA 0.104 nan 4.420 nan 0.000 0.278 121 P C 0.231 177.514 177.300 -0.029 0.000 1.238 121 P CA -0.208 62.858 63.100 -0.057 0.000 0.794 121 P CB 2.104 33.766 31.700 -0.064 0.000 0.955 122 Q N 1.295 121.080 119.800 -0.025 0.000 2.165 122 Q HA 0.004 4.303 4.340 -0.068 0.000 0.197 122 Q C 0.157 176.154 176.000 -0.006 0.000 0.952 122 Q CA 1.468 57.268 55.803 -0.005 0.000 0.848 122 Q CB -0.168 28.574 28.738 0.007 0.000 0.931 122 Q HN 0.414 nan 8.270 nan 0.000 0.470 123 D N -0.396 119.989 120.400 -0.024 0.000 2.460 123 D HA 0.319 4.918 4.640 -0.068 0.000 0.232 123 D C 0.098 176.383 176.300 -0.026 0.000 1.079 123 D CA 0.200 54.190 54.000 -0.017 0.000 0.864 123 D CB 1.385 42.169 40.800 -0.028 0.000 1.048 123 D HN 0.271 nan 8.370 nan 0.000 0.523 124 A N 4.213 127.030 122.820 -0.006 0.000 1.940 124 A HA -0.183 4.096 4.320 -0.068 0.000 0.219 124 A C 1.783 179.373 177.584 0.010 0.000 1.176 124 A CA 1.314 53.349 52.037 -0.003 0.000 0.631 124 A CB -0.203 18.800 19.000 0.006 0.000 0.814 124 A HN 0.680 nan 8.150 nan 0.000 0.446 125 E N -0.425 119.792 120.200 0.028 0.000 2.072 125 E HA -0.097 4.212 4.350 -0.068 0.000 0.191 125 E C 1.958 178.610 176.600 0.088 0.000 0.985 125 E CA 1.199 57.634 56.400 0.057 0.000 0.801 125 E CB -0.276 29.467 29.700 0.071 0.000 0.750 125 E HN 0.408 nan 8.360 nan 0.000 0.452 126 V N 1.549 121.484 119.914 0.036 0.000 2.427 126 V HA -0.234 3.845 4.120 -0.068 0.000 0.248 126 V C 2.332 178.415 176.094 -0.017 0.000 1.051 126 V CA 1.735 64.027 62.300 -0.013 0.000 1.048 126 V CB -0.616 31.036 31.823 -0.286 0.000 0.666 126 V HN 0.291 nan 8.190 nan 0.000 0.456 127 A N -0.928 121.851 122.820 -0.069 0.000 1.930 127 A HA -0.245 4.034 4.320 -0.068 0.000 0.217 127 A C 2.255 179.845 177.584 0.010 0.000 1.175 127 A CA 1.737 53.715 52.037 -0.097 0.000 0.627 127 A CB -0.453 18.488 19.000 -0.098 0.000 0.815 127 A HN 0.499 nan 8.150 nan 0.000 0.443 128 Q N -0.572 119.257 119.800 0.049 0.000 2.079 128 Q HA -0.225 4.074 4.340 -0.068 0.000 0.200 128 Q C 1.954 178.041 176.000 0.146 0.000 0.974 128 Q CA 2.021 57.868 55.803 0.073 0.000 0.840 128 Q CB -0.440 28.335 28.738 0.061 0.000 0.898 128 Q HN 0.929 nan 8.270 nan 0.000 0.430 129 H N -1.131 117.988 119.070 0.081 0.000 2.319 129 H HA -0.212 4.304 4.556 -0.066 0.000 0.299 129 H C 2.033 177.442 175.328 0.135 0.000 1.092 129 H CA 1.531 57.669 56.048 0.151 0.000 1.302 129 H CB -0.129 29.806 29.762 0.288 0.000 1.373 129 H HN 0.293 nan 8.280 nan 0.000 0.497 130 Y N 1.219 121.447 120.300 -0.119 0.000 2.114 130 Y HA -0.278 4.231 4.550 -0.067 0.000 0.282 130 Y C 2.329 178.062 175.900 -0.277 0.000 1.165 130 Y CA 1.915 59.685 58.100 -0.550 0.000 1.148 130 Y CB -0.418 37.507 38.460 -0.891 0.000 0.972 130 Y HN 0.176 nan 8.280 nan 0.000 0.504 131 L N -0.525 120.654 121.223 -0.072 0.000 2.044 131 L HA -0.141 4.158 4.340 -0.068 0.000 0.205 131 L C 2.725 179.549 176.870 -0.077 0.000 1.075 131 L CA 1.589 56.366 54.840 -0.105 0.000 0.747 131 L CB -0.560 41.493 42.059 -0.010 0.000 0.903 131 L HN 0.099 nan 8.230 nan 0.000 0.435 132 R N -0.206 120.299 120.500 0.009 0.000 2.075 132 R HA -0.136 4.163 4.340 -0.068 0.000 0.232 132 R C 0.076 176.400 176.300 0.039 0.000 1.126 132 R CA 1.529 57.649 56.100 0.034 0.000 0.963 132 R CB 0.242 30.585 30.300 0.072 0.000 0.858 132 R HN 0.139 nan 8.270 nan 0.000 0.435 133 D N -0.475 119.977 120.400 0.086 0.000 2.472 133 D HA 0.112 4.711 4.640 -0.068 0.000 0.248 133 D C -0.006 176.319 176.300 0.041 0.000 1.271 133 D CA -0.281 53.774 54.000 0.091 0.000 0.888 133 D CB 0.877 41.789 40.800 0.188 0.000 1.337 133 D HN -0.066 nan 8.370 nan 0.000 0.526 134 R N 1.514 121.960 120.500 -0.090 0.000 2.083 134 R HA -0.171 4.128 4.340 -0.068 0.000 0.237 134 R C 2.069 178.360 176.300 -0.015 0.000 1.137 134 R CA 2.779 58.780 56.100 -0.165 0.000 0.951 134 R CB -0.479 29.666 30.300 -0.258 0.000 0.851 134 R HN 0.458 nan 8.270 nan 0.000 0.434 135 E N -0.413 119.783 120.200 -0.006 0.000 2.058 135 E HA -0.210 4.099 4.350 -0.068 0.000 0.194 135 E C 2.027 178.646 176.600 0.031 0.000 0.997 135 E CA 1.773 58.180 56.400 0.012 0.000 0.801 135 E CB -1.272 28.433 29.700 0.008 0.000 0.746 135 E HN 0.470 nan 8.360 nan 0.000 0.450 136 S N -1.199 114.545 115.700 0.073 0.000 2.368 136 S HA -0.054 4.375 4.470 -0.068 0.000 0.224 136 S C 1.868 176.493 174.600 0.042 0.000 1.029 136 S CA 1.320 59.596 58.200 0.127 0.000 0.988 136 S CB -0.557 62.816 63.200 0.288 0.000 0.838 136 S HN 0.603 nan 8.310 nan 0.000 0.462 137 F N 3.381 123.141 119.950 -0.317 0.000 2.065 137 F HA -0.195 4.287 4.527 -0.075 0.000 0.298 137 F C 2.058 177.758 175.800 -0.167 0.000 1.112 137 F CA 2.275 59.967 58.000 -0.513 0.000 1.212 137 F CB -0.780 37.958 39.000 -0.436 0.000 0.975 137 F HN 0.254 nan 8.300 nan 0.000 0.476 138 N N 0.897 119.596 118.700 -0.003 0.000 2.104 138 N HA -0.197 4.502 4.740 -0.068 0.000 0.190 138 N C 1.737 177.126 175.510 -0.201 0.000 1.024 138 N CA 1.753 54.751 53.050 -0.087 0.000 0.853 138 N CB -0.506 38.002 38.487 0.034 0.000 1.008 138 N HN 0.435 nan 8.380 nan 0.000 0.424 139 K N 0.007 120.324 120.400 -0.138 0.000 2.103 139 K HA -0.042 4.237 4.320 -0.068 0.000 0.207 139 K C 1.921 178.411 176.600 -0.183 0.000 1.048 139 K CA 1.369 57.585 56.287 -0.119 0.000 0.930 139 K CB -0.141 32.321 32.500 -0.062 0.000 0.716 139 K HN 0.214 nan 8.250 nan 0.000 0.444 140 T N 0.884 115.249 114.554 -0.315 0.000 2.770 140 T HA -0.076 4.233 4.350 -0.068 0.000 0.263 140 T C 2.041 176.423 174.700 -0.529 0.000 1.039 140 T CA 1.183 62.986 62.100 -0.496 0.000 1.142 140 T CB -0.239 68.077 68.868 -0.921 0.000 0.868 140 T HN 0.298 nan 8.240 nan 0.000 0.435 141 A N 1.700 124.172 122.820 -0.579 0.000 1.883 141 A HA 0.046 4.325 4.320 -0.068 0.000 0.217 141 A C 2.634 180.086 177.584 -0.221 0.000 1.186 141 A CA 2.050 53.830 52.037 -0.429 0.000 0.624 141 A CB -1.183 17.362 19.000 -0.759 0.000 0.822 141 A HN 0.514 nan 8.150 nan 0.000 0.444 142 A N -0.759 121.922 122.820 -0.233 0.000 1.898 142 A HA 0.016 4.295 4.320 -0.068 0.000 0.216 142 A C 2.133 179.720 177.584 0.006 0.000 1.181 142 A CA 1.690 53.667 52.037 -0.099 0.000 0.620 142 A CB -0.603 18.339 19.000 -0.096 0.000 0.819 142 A HN 0.712 nan 8.150 nan 0.000 0.442 143 L N -1.465 119.769 121.223 0.017 0.000 2.017 143 L HA -0.119 4.180 4.340 -0.068 0.000 0.208 143 L C 2.120 179.091 176.870 0.170 0.000 1.073 143 L CA 1.885 56.770 54.840 0.074 0.000 0.745 143 L CB -0.852 41.260 42.059 0.088 0.000 0.894 143 L HN 0.552 nan 8.230 nan 0.000 0.432 144 W N 0.012 121.290 121.300 -0.037 0.000 2.374 144 W HA -0.110 4.507 4.660 -0.072 0.000 0.288 144 W C 2.637 179.243 176.519 0.145 0.000 1.218 144 W CA 1.713 59.123 57.345 0.107 0.000 1.245 144 W CB -1.426 28.204 29.460 0.284 0.000 1.126 144 W HN 0.119 nan 8.180 nan 0.000 0.545 145 T N -0.293 114.471 114.554 0.350 0.000 2.777 145 T HA -0.154 4.155 4.350 -0.068 0.000 0.266 145 T C 1.971 176.709 174.700 0.064 0.000 1.040 145 T CA 1.198 63.452 62.100 0.257 0.000 1.141 145 T CB -0.095 68.943 68.868 0.283 0.000 0.868 145 T HN -0.169 nan 8.240 nan 0.000 0.444 146 R N 0.937 121.450 120.500 0.021 0.000 2.081 146 R HA 0.157 4.456 4.340 -0.068 0.000 0.235 146 R C 2.329 178.545 176.300 -0.141 0.000 1.131 146 R CA 0.983 57.050 56.100 -0.055 0.000 0.960 146 R CB -1.112 29.157 30.300 -0.051 0.000 0.856 146 R HN 0.408 nan 8.270 nan 0.000 0.436 147 L N -1.631 119.440 121.223 -0.254 0.000 2.044 147 L HA -0.100 4.199 4.340 -0.068 0.000 0.205 147 L C 1.476 178.032 176.870 -0.524 0.000 1.075 147 L CA 1.329 55.834 54.840 -0.558 0.000 0.747 147 L CB -0.229 41.171 42.059 -1.099 0.000 0.903 147 L HN 0.202 nan 8.230 nan 0.000 0.435 148 Y N -2.057 118.205 120.300 -0.062 0.000 2.430 148 Y HA 0.345 4.853 4.550 -0.071 0.000 0.248 148 Y C 1.580 177.432 175.900 -0.080 0.000 1.108 148 Y CA 0.037 58.098 58.100 -0.066 0.000 1.264 148 Y CB 0.470 38.902 38.460 -0.046 0.000 1.172 148 Y HN 0.004 nan 8.280 nan 0.000 0.520 149 A N -0.437 122.376 122.820 -0.011 0.000 2.631 149 A HA 0.397 4.676 4.320 -0.068 0.000 0.294 149 A C 0.363 177.809 177.584 -0.230 0.000 1.156 149 A CA -0.150 51.738 52.037 -0.248 0.000 0.963 149 A CB -0.129 18.489 19.000 -0.636 0.000 1.202 149 A HN 0.091 nan 8.150 nan 0.000 0.523 150 S N 0.000 115.621 115.700 -0.132 0.000 2.498 150 S HA 0.000 4.429 4.470 -0.068 0.000 0.327 150 S CA 0.000 58.132 58.200 -0.113 0.000 1.107 150 S CB 0.000 63.145 63.200 -0.091 0.000 0.593 150 S HN 0.000 nan 8.310 nan 0.000 0.517