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 1w4p_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.612 176.600 0.019 0.000 0.988 1 K CA 0.000 56.297 56.287 0.016 0.000 0.838 1 K CB 0.000 32.509 32.500 0.014 0.000 1.064 2 E N 3.776 123.989 120.200 0.021 0.000 2.324 2 E HA 0.123 4.474 4.350 0.001 0.000 0.271 2 E C -0.430 176.189 176.600 0.032 0.000 1.028 2 E CA 0.005 56.421 56.400 0.026 0.000 0.890 2 E CB 0.729 30.444 29.700 0.025 0.000 1.004 2 E HN 0.339 nan 8.360 nan 0.000 0.431 3 T N 1.505 116.081 114.554 0.037 0.000 2.860 3 T HA 0.293 4.644 4.350 0.001 0.000 0.299 3 T C 1.238 175.972 174.700 0.057 0.000 1.045 3 T CA -0.173 61.952 62.100 0.041 0.000 1.071 3 T CB 1.600 70.491 68.868 0.039 0.000 0.985 3 T HN 0.509 nan 8.240 nan 0.000 0.537 4 A N 1.900 124.755 122.820 0.059 0.000 1.940 4 A HA 0.133 4.454 4.320 0.001 0.000 0.219 4 A C 2.654 180.308 177.584 0.116 0.000 1.176 4 A CA 1.882 53.969 52.037 0.083 0.000 0.631 4 A CB -1.523 17.517 19.000 0.066 0.000 0.814 4 A HN 1.268 nan 8.150 nan 0.000 0.446 5 A N -0.180 122.689 122.820 0.081 0.000 1.877 5 A HA 0.157 4.478 4.320 0.001 0.000 0.216 5 A C 2.510 180.183 177.584 0.148 0.000 1.186 5 A CA 2.123 54.214 52.037 0.090 0.000 0.620 5 A CB -1.017 18.006 19.000 0.037 0.000 0.822 5 A HN 1.081 nan 8.150 nan 0.000 0.443 6 A N -0.346 122.536 122.820 0.105 0.000 1.930 6 A HA -0.138 4.183 4.320 0.001 0.000 0.217 6 A C 2.122 179.765 177.584 0.098 0.000 1.175 6 A CA 1.930 54.023 52.037 0.094 0.000 0.627 6 A CB -0.419 18.617 19.000 0.060 0.000 0.815 6 A HN 0.567 nan 8.150 nan 0.000 0.443 7 K N -1.445 119.016 120.400 0.101 0.000 2.097 7 K HA -0.145 4.176 4.320 0.001 0.000 0.205 7 K C 1.765 178.416 176.600 0.085 0.000 1.050 7 K CA 1.522 57.852 56.287 0.072 0.000 0.938 7 K CB -0.320 32.225 32.500 0.076 0.000 0.718 7 K HN 0.410 nan 8.250 nan 0.000 0.442 8 F N 2.194 122.176 119.950 0.054 0.000 2.134 8 F HA -0.142 4.385 4.527 0.000 0.000 0.299 8 F C 1.808 177.656 175.800 0.079 0.000 1.097 8 F CA 1.671 59.743 58.000 0.122 0.000 1.264 8 F CB 0.008 39.091 39.000 0.139 0.000 1.001 8 F HN 0.113 nan 8.300 nan 0.000 0.479 9 E N -0.035 120.298 120.200 0.222 0.000 2.077 9 E HA -0.264 4.087 4.350 0.001 0.000 0.193 9 E C 2.322 178.913 176.600 -0.016 0.000 0.989 9 E CA 1.197 57.667 56.400 0.116 0.000 0.800 9 E CB -0.300 29.494 29.700 0.156 0.000 0.746 9 E HN 0.415 nan 8.360 nan 0.000 0.452 10 R N 0.989 121.472 120.500 -0.028 0.000 2.075 10 R HA -0.156 4.185 4.340 0.001 0.000 0.232 10 R C 2.083 178.310 176.300 -0.121 0.000 1.126 10 R CA 1.492 57.565 56.100 -0.045 0.000 0.963 10 R CB 0.083 30.363 30.300 -0.034 0.000 0.858 10 R HN 0.178 nan 8.270 nan 0.000 0.435 11 Q N -1.476 118.128 119.800 -0.326 0.000 2.212 11 Q HA -0.047 4.294 4.340 0.001 0.000 0.199 11 Q C 0.878 176.211 176.000 -1.112 0.000 0.950 11 Q CA 0.784 56.172 55.803 -0.691 0.000 0.863 11 Q CB 0.498 28.692 28.738 -0.907 0.000 0.944 11 Q HN 0.562 nan 8.270 nan 0.000 0.465 12 H N -1.924 116.776 119.070 -0.617 0.000 3.058 12 H HA 0.265 4.822 4.556 0.001 0.000 0.266 12 H C -0.062 175.042 175.328 -0.374 0.000 1.135 12 H CA 0.034 55.627 56.048 -0.758 0.000 1.174 12 H CB 0.917 29.988 29.762 -1.153 0.000 1.581 12 H HN 0.089 nan 8.280 nan 0.000 0.553 13 M N 1.235 120.796 119.600 -0.065 0.000 2.205 13 M HA 0.233 4.714 4.480 0.001 0.000 0.344 13 M C -0.640 175.750 176.300 0.150 0.000 1.085 13 M CA -0.285 55.058 55.300 0.072 0.000 1.001 13 M CB 1.809 34.466 32.600 0.096 0.000 1.626 13 M HN -0.016 nan 8.290 nan 0.000 0.442 14 D N 0.903 121.393 120.400 0.149 0.000 2.668 14 D HA 0.289 4.930 4.640 0.001 0.000 0.247 14 D C 0.067 176.505 176.300 0.230 0.000 1.268 14 D CA 0.013 54.115 54.000 0.169 0.000 0.842 14 D CB 0.778 41.691 40.800 0.189 0.000 1.399 14 D HN 0.416 nan 8.370 nan 0.000 0.530 15 S N -0.408 115.383 115.700 0.152 0.000 2.481 15 S HA -0.078 4.393 4.470 0.001 0.000 0.231 15 S C 1.877 176.537 174.600 0.099 0.000 0.996 15 S CA 0.244 58.524 58.200 0.135 0.000 0.942 15 S CB 0.200 63.458 63.200 0.096 0.000 0.768 15 S HN 0.356 nan 8.310 nan 0.000 0.520 16 S N 1.493 117.242 115.700 0.082 0.000 2.399 16 S HA -0.046 4.424 4.470 0.001 0.000 0.231 16 S C 1.068 175.670 174.600 0.004 0.000 1.022 16 S CA 1.110 59.333 58.200 0.038 0.000 0.983 16 S CB -0.162 63.055 63.200 0.029 0.000 0.803 16 S HN 0.783 nan 8.310 nan 0.000 0.480 17 T N -0.100 114.448 114.554 -0.009 0.000 2.771 17 T HA 0.456 4.807 4.350 0.001 0.000 0.281 17 T C 0.986 175.506 174.700 -0.299 0.000 0.982 17 T CA -0.167 61.827 62.100 -0.177 0.000 0.978 17 T CB 1.734 70.425 68.868 -0.295 0.000 0.930 17 T HN 0.097 nan 8.240 nan 0.000 0.447 18 S N 2.056 117.612 115.700 -0.242 0.000 2.423 18 S HA 0.134 4.605 4.470 0.001 0.000 0.231 18 S C 1.497 175.913 174.600 -0.307 0.000 1.014 18 S CA 0.249 58.341 58.200 -0.179 0.000 0.965 18 S CB -0.248 62.889 63.200 -0.105 0.000 0.785 18 S HN 1.244 nan 8.310 nan 0.000 0.495 19 A N -0.960 121.534 122.820 -0.544 0.000 2.596 19 A HA 0.815 5.136 4.320 0.001 0.000 0.276 19 A C 1.147 178.281 177.584 -0.749 0.000 0.962 19 A CA 0.505 52.230 52.037 -0.520 0.000 1.010 19 A CB -0.483 18.378 19.000 -0.231 0.000 1.220 19 A HN 1.432 nan 8.150 nan 0.000 0.549 20 A N -0.101 122.031 122.820 -1.146 0.000 1.467 20 A HA -0.172 4.149 4.320 0.001 0.000 0.224 20 A C 1.892 179.087 177.584 -0.649 0.000 0.387 20 A CA 2.410 53.738 52.037 -1.181 0.000 1.098 20 A CB -2.810 15.148 19.000 -1.736 0.000 1.464 20 A HN 2.733 nan 8.150 nan 0.000 0.719 21 S N -2.184 113.251 115.700 -0.441 0.000 3.722 21 S HA 0.254 4.725 4.470 0.001 0.000 0.687 21 S C 0.812 175.353 174.600 -0.099 0.000 1.930 21 S CA 1.419 59.494 58.200 -0.208 0.000 2.028 21 S CB -1.820 61.287 63.200 -0.156 0.000 0.336 21 S HN 3.302 nan 8.310 nan 0.000 1.368 22 S N -0.597 115.083 115.700 -0.033 0.000 3.088 22 S HA -0.040 4.431 4.470 0.001 0.000 0.857 22 S C 0.981 175.618 174.600 0.062 0.000 1.010 22 S CA 1.075 59.288 58.200 0.023 0.000 1.289 22 S CB -1.533 61.697 63.200 0.050 0.000 0.917 22 S HN 2.504 nan 8.310 nan 0.000 0.254 23 S N 3.624 119.353 115.700 0.048 0.000 2.547 23 S HA -0.035 4.436 4.470 0.001 0.000 0.235 23 S C 1.196 175.845 174.600 0.082 0.000 0.980 23 S CA 0.879 59.116 58.200 0.062 0.000 0.941 23 S CB -0.231 62.993 63.200 0.041 0.000 0.763 23 S HN 0.741 nan 8.310 nan 0.000 0.532 24 N N 0.089 118.836 118.700 0.078 0.000 2.325 24 N HA 0.092 4.832 4.740 0.001 0.000 0.182 24 N C 0.996 176.544 175.510 0.063 0.000 1.088 24 N CA 0.240 53.327 53.050 0.061 0.000 0.879 24 N CB -0.393 38.112 38.487 0.031 0.000 0.983 24 N HN 0.478 nan 8.380 nan 0.000 0.471 25 Y N 1.997 122.279 120.300 -0.030 0.000 2.029 25 Y HA -0.408 4.143 4.550 0.002 0.000 0.269 25 Y C 2.395 178.244 175.900 -0.085 0.000 1.201 25 Y CA 1.689 59.748 58.100 -0.067 0.000 1.115 25 Y CB -0.689 37.736 38.460 -0.060 0.000 0.945 25 Y HN 0.055 nan 8.280 nan 0.000 0.497 26 c N 0.753 119.347 118.600 -0.010 0.000 2.429 26 c HA -0.184 4.387 4.570 0.001 0.000 0.277 26 c C 2.541 176.544 174.090 -0.145 0.000 1.262 26 c CA 1.265 57.525 56.329 -0.115 0.000 1.733 26 c CB -1.410 41.156 42.510 0.094 0.000 2.010 26 c HN 0.659 nan 8.230 nan 0.000 0.483 27 N N 0.751 119.453 118.700 0.004 0.000 2.166 27 N HA -0.144 4.597 4.740 0.001 0.000 0.186 27 N C 1.777 177.256 175.510 -0.052 0.000 1.019 27 N CA 1.353 54.438 53.050 0.058 0.000 0.856 27 N CB -0.475 38.058 38.487 0.077 0.000 0.993 27 N HN 0.697 nan 8.380 nan 0.000 0.426 28 Q N -0.346 119.376 119.800 -0.130 0.000 2.096 28 Q HA 0.107 4.448 4.340 0.001 0.000 0.197 28 Q C 1.884 177.728 176.000 -0.260 0.000 0.964 28 Q CA 0.739 56.443 55.803 -0.166 0.000 0.838 28 Q CB 0.012 28.654 28.738 -0.161 0.000 0.906 28 Q HN 0.262 nan 8.270 nan 0.000 0.444 29 M N -0.032 119.294 119.600 -0.458 0.000 2.200 29 M HA -0.033 4.448 4.480 0.001 0.000 0.265 29 M C 2.027 178.145 176.300 -0.303 0.000 1.066 29 M CA 1.168 56.118 55.300 -0.583 0.000 1.127 29 M CB -0.510 31.331 32.600 -1.265 0.000 1.379 29 M HN 0.286 nan 8.290 nan 0.000 0.420 30 M N -0.267 119.182 119.600 -0.251 0.000 2.279 30 M HA -0.169 4.312 4.480 0.001 0.000 0.264 30 M C 2.025 178.268 176.300 -0.095 0.000 1.062 30 M CA 1.394 56.581 55.300 -0.189 0.000 1.099 30 M CB -1.094 31.198 32.600 -0.515 0.000 1.394 30 M HN 0.280 nan 8.290 nan 0.000 0.426 31 K N 0.200 120.549 120.400 -0.086 0.000 2.067 31 K HA -0.069 4.252 4.320 0.001 0.000 0.203 31 K C 2.138 178.705 176.600 -0.056 0.000 1.048 31 K CA 1.431 57.693 56.287 -0.042 0.000 0.954 31 K CB 0.109 32.589 32.500 -0.033 0.000 0.737 31 K HN 0.292 nan 8.250 nan 0.000 0.444 32 S N 0.582 116.226 115.700 -0.093 0.000 2.399 32 S HA -0.061 4.410 4.470 0.001 0.000 0.231 32 S C 1.640 176.199 174.600 -0.068 0.000 1.022 32 S CA 0.565 58.712 58.200 -0.088 0.000 0.983 32 S CB -0.187 62.937 63.200 -0.127 0.000 0.803 32 S HN 0.217 nan 8.310 nan 0.000 0.480 33 R N 1.785 122.247 120.500 -0.064 0.000 2.335 33 R HA 0.261 4.602 4.340 0.001 0.000 0.223 33 R C -0.065 176.220 176.300 -0.026 0.000 0.940 33 R CA -0.034 56.050 56.100 -0.028 0.000 1.086 33 R CB -1.241 29.082 30.300 0.038 0.000 1.073 33 R HN 0.486 nan 8.270 nan 0.000 0.504 34 N N 0.855 119.541 118.700 -0.023 0.000 2.740 34 N HA -0.185 4.555 4.740 0.001 0.000 0.248 34 N C 0.253 175.759 175.510 -0.006 0.000 1.062 34 N CA 0.556 53.601 53.050 -0.008 0.000 0.704 34 N CB -1.304 37.179 38.487 -0.006 0.000 0.968 34 N HN 0.308 nan 8.380 nan 0.000 0.547 35 L N -0.613 120.601 121.223 -0.014 0.000 2.607 35 L HA 0.088 4.429 4.340 0.001 0.000 0.228 35 L C 1.610 178.508 176.870 0.046 0.000 1.123 35 L CA 1.073 55.901 54.840 -0.021 0.000 0.890 35 L CB 0.072 42.079 42.059 -0.086 0.000 1.103 35 L HN 0.258 nan 8.230 nan 0.000 0.468 36 T N -5.152 109.453 114.554 0.084 0.000 3.252 36 T HA 0.098 4.449 4.350 0.001 0.000 0.286 36 T C 1.235 176.071 174.700 0.226 0.000 1.013 36 T CA -0.421 61.786 62.100 0.179 0.000 0.914 36 T CB 0.490 69.472 68.868 0.189 0.000 1.131 36 T HN 0.073 nan 8.240 nan 0.000 0.529 37 K N 1.661 122.150 120.400 0.149 0.000 1.973 37 K HA -0.125 4.196 4.320 0.001 0.000 0.210 37 K C 1.066 177.799 176.600 0.222 0.000 1.045 37 K CA 2.213 58.593 56.287 0.154 0.000 0.937 37 K CB -0.131 32.414 32.500 0.076 0.000 0.721 37 K HN 0.214 nan 8.250 nan 0.000 0.438 38 D N -0.235 120.223 120.400 0.096 0.000 2.213 38 D HA -0.016 4.625 4.640 0.001 0.000 0.205 38 D C 0.275 176.411 176.300 -0.273 0.000 0.961 38 D CA 0.851 54.837 54.000 -0.023 0.000 0.853 38 D CB 0.290 41.067 40.800 -0.038 0.000 0.967 38 D HN 0.305 nan 8.370 nan 0.000 0.496 39 R N -1.703 118.699 120.500 -0.163 0.000 2.741 39 R HA 0.486 4.827 4.340 0.001 0.000 0.274 39 R C -1.411 174.929 176.300 0.067 0.000 1.029 39 R CA -0.844 55.084 56.100 -0.288 0.000 0.880 39 R CB 0.405 30.575 30.300 -0.218 0.000 1.264 39 R HN -0.154 nan 8.270 nan 0.000 0.465 40 c N 2.030 120.699 118.600 0.117 0.000 2.345 40 c HA 0.215 4.786 4.570 0.001 0.000 0.349 40 c C 0.600 174.793 174.090 0.171 0.000 1.130 40 c CA -0.292 56.160 56.329 0.205 0.000 1.574 40 c CB -1.019 41.566 42.510 0.125 0.000 2.108 40 c HN 0.644 nan 8.230 nan 0.000 0.516 41 K N 4.761 125.279 120.400 0.196 0.000 2.437 41 K HA -0.019 4.302 4.320 0.001 0.000 0.277 41 K C -1.454 175.278 176.600 0.220 0.000 1.073 41 K CA -0.564 55.807 56.287 0.140 0.000 1.105 41 K CB 0.605 33.146 32.500 0.068 0.000 0.881 41 K HN 0.331 nan 8.250 nan 0.000 0.475 42 P HA -0.251 nan 4.420 nan 0.000 0.216 42 P C -0.300 177.109 177.300 0.181 0.000 1.167 42 P CA 1.308 64.482 63.100 0.123 0.000 0.914 42 P CB 0.057 31.799 31.700 0.069 0.000 0.793 43 V N -5.069 114.922 119.914 0.128 0.000 2.888 43 V HA 0.776 4.897 4.120 0.001 0.000 0.309 43 V C -1.187 174.908 176.094 0.001 0.000 1.114 43 V CA -1.084 61.273 62.300 0.095 0.000 0.940 43 V CB 2.126 33.991 31.823 0.070 0.000 1.021 43 V HN -0.005 nan 8.190 nan 0.000 0.426 44 N N 0.975 119.620 118.700 -0.092 0.000 2.446 44 N HA 0.702 5.443 4.740 0.001 0.000 0.272 44 N C -1.206 174.065 175.510 -0.398 0.000 1.127 44 N CA -0.138 52.754 53.050 -0.264 0.000 0.896 44 N CB 2.737 40.983 38.487 -0.401 0.000 1.658 44 N HN 0.952 nan 8.380 nan 0.000 0.483 45 T N 2.321 116.527 114.554 -0.580 0.000 2.829 45 T HA 0.533 4.884 4.350 0.001 0.000 0.280 45 T C -1.079 173.151 174.700 -0.784 0.000 0.999 45 T CA -0.179 61.514 62.100 -0.679 0.000 0.983 45 T CB 0.306 68.538 68.868 -1.061 0.000 0.968 45 T HN 0.255 nan 8.240 nan 0.000 0.446 46 F N 1.645 121.409 119.950 -0.309 0.000 2.458 46 F HA 0.552 5.079 4.527 0.001 0.000 0.336 46 F C 0.021 175.546 175.800 -0.460 0.000 1.114 46 F CA -0.999 56.818 58.000 -0.305 0.000 0.987 46 F CB 1.465 40.386 39.000 -0.131 0.000 1.130 46 F HN 0.178 nan 8.300 nan 0.000 0.458 47 V N 3.661 123.459 119.914 -0.193 0.000 2.394 47 V HA 0.224 4.345 4.120 0.001 0.000 0.282 47 V C -0.166 175.814 176.094 -0.189 0.000 1.031 47 V CA -0.824 61.372 62.300 -0.173 0.000 0.881 47 V CB 0.881 32.729 31.823 0.042 0.000 0.982 47 V HN 0.604 nan 8.190 nan 0.000 0.451 48 H N 4.328 123.445 119.070 0.078 0.000 2.588 48 H HA 0.530 5.087 4.556 0.002 0.000 0.223 48 H C -0.198 175.158 175.328 0.047 0.000 1.804 48 H CA -0.203 55.873 56.048 0.047 0.000 1.269 48 H CB 0.224 29.985 29.762 -0.003 0.000 1.670 48 H HN 0.637 nan 8.280 nan 0.000 0.539 49 E N 0.543 120.825 120.200 0.138 0.000 2.449 49 E HA 0.197 4.548 4.350 0.001 0.000 0.278 49 E C -0.117 176.544 176.600 0.101 0.000 0.992 49 E CA -0.762 55.703 56.400 0.108 0.000 0.807 49 E CB 1.860 31.619 29.700 0.099 0.000 1.350 49 E HN 0.376 nan 8.360 nan 0.000 0.462 50 S N 0.121 115.871 115.700 0.083 0.000 2.579 50 S HA 0.035 4.506 4.470 0.001 0.000 0.275 50 S C 1.208 175.860 174.600 0.087 0.000 1.345 50 S CA -0.486 57.760 58.200 0.076 0.000 1.031 50 S CB 0.581 63.817 63.200 0.060 0.000 0.892 50 S HN 0.541 nan 8.310 nan 0.000 0.529 51 L N 2.543 123.817 121.223 0.086 0.000 2.042 51 L HA 0.024 4.364 4.340 0.001 0.000 0.210 51 L C 2.595 179.509 176.870 0.074 0.000 1.076 51 L CA 2.433 57.331 54.840 0.097 0.000 0.749 51 L CB -1.681 40.431 42.059 0.088 0.000 0.893 51 L HN 0.958 nan 8.230 nan 0.000 0.432 52 A N -0.726 122.128 122.820 0.056 0.000 1.883 52 A HA -0.259 4.062 4.320 0.001 0.000 0.217 52 A C 2.036 179.644 177.584 0.040 0.000 1.186 52 A CA 2.044 54.106 52.037 0.040 0.000 0.624 52 A CB -0.988 18.033 19.000 0.036 0.000 0.822 52 A HN 0.528 nan 8.150 nan 0.000 0.444 53 D N -0.526 119.905 120.400 0.052 0.000 2.117 53 D HA -0.096 4.545 4.640 0.001 0.000 0.197 53 D C 2.027 178.360 176.300 0.055 0.000 0.987 53 D CA 1.413 55.446 54.000 0.055 0.000 0.829 53 D CB -0.296 40.543 40.800 0.065 0.000 0.961 53 D HN 0.228 nan 8.370 nan 0.000 0.460 54 V N 0.467 120.426 119.914 0.074 0.000 2.379 54 V HA -0.203 3.918 4.120 0.001 0.000 0.245 54 V C 2.370 178.470 176.094 0.010 0.000 1.044 54 V CA 1.391 63.741 62.300 0.084 0.000 1.036 54 V CB -0.497 31.435 31.823 0.182 0.000 0.664 54 V HN 0.182 nan 8.190 nan 0.000 0.453 55 Q N 0.044 119.843 119.800 -0.002 0.000 2.170 55 Q HA -0.147 4.194 4.340 0.001 0.000 0.203 55 Q C 2.337 178.290 176.000 -0.078 0.000 0.976 55 Q CA 1.611 57.373 55.803 -0.068 0.000 0.858 55 Q CB -0.400 28.316 28.738 -0.036 0.000 0.907 55 Q HN 0.672 nan 8.270 nan 0.000 0.433 56 A N 0.267 123.067 122.820 -0.033 0.000 2.125 56 A HA -0.102 4.219 4.320 0.001 0.000 0.219 56 A C 2.177 179.729 177.584 -0.054 0.000 1.156 56 A CA 0.869 52.890 52.037 -0.027 0.000 0.671 56 A CB -0.375 18.633 19.000 0.013 0.000 0.794 56 A HN 0.214 nan 8.150 nan 0.000 0.459 57 V N -1.014 118.858 119.914 -0.070 0.000 2.594 57 V HA -0.295 3.825 4.120 0.001 0.000 0.253 57 V C 2.338 178.319 176.094 -0.188 0.000 1.069 57 V CA 1.738 63.983 62.300 -0.092 0.000 1.082 57 V CB -1.183 30.599 31.823 -0.067 0.000 0.680 57 V HN 0.715 nan 8.190 nan 0.000 0.469 58 c N -0.632 117.795 118.600 -0.288 0.000 2.430 58 c HA -0.065 4.506 4.570 0.001 0.000 0.288 58 c C 2.632 176.330 174.090 -0.654 0.000 1.448 58 c CA 1.371 57.345 56.329 -0.592 0.000 1.784 58 c CB -1.164 41.076 42.510 -0.451 0.000 1.776 58 c HN 0.556 nan 8.230 nan 0.000 0.547 59 S N -1.157 114.369 115.700 -0.290 0.000 2.593 59 S HA 0.188 4.658 4.470 0.001 0.000 0.236 59 S C 0.807 175.397 174.600 -0.017 0.000 0.991 59 S CA -0.166 57.947 58.200 -0.145 0.000 0.963 59 S CB -0.035 63.137 63.200 -0.047 0.000 0.865 59 S HN 0.662 nan 8.310 nan 0.000 0.488 60 Q N 0.934 120.704 119.800 -0.050 0.000 2.963 60 Q HA 0.355 4.696 4.340 0.001 0.000 0.196 60 Q C -0.301 175.666 176.000 -0.056 0.000 1.137 60 Q CA -0.666 55.098 55.803 -0.064 0.000 0.567 60 Q CB 0.239 28.778 28.738 -0.332 0.000 4.889 60 Q HN 0.115 nan 8.270 nan 0.000 0.337 61 K N 2.290 122.407 120.400 -0.472 0.000 2.382 61 K HA -0.015 4.306 4.320 0.001 0.000 0.286 61 K C -0.534 176.050 176.600 -0.026 0.000 1.062 61 K CA 0.154 56.334 56.287 -0.178 0.000 1.000 61 K CB -0.028 32.288 32.500 -0.307 0.000 0.954 61 K HN 0.394 nan 8.250 nan 0.000 0.470 62 N N 4.078 122.794 118.700 0.028 0.000 2.431 62 N HA 0.074 4.815 4.740 0.001 0.000 0.265 62 N C -0.727 174.663 175.510 -0.200 0.000 1.184 62 N CA -0.497 52.441 53.050 -0.187 0.000 0.943 62 N CB 0.624 39.065 38.487 -0.077 0.000 1.080 62 N HN 0.326 nan 8.380 nan 0.000 0.477 63 V N 0.744 120.487 119.914 -0.286 0.000 3.040 63 V HA 0.784 4.905 4.120 0.001 0.000 0.312 63 V C 0.055 176.031 176.094 -0.197 0.000 1.115 63 V CA -1.266 60.921 62.300 -0.189 0.000 0.998 63 V CB 1.087 32.818 31.823 -0.153 0.000 1.042 63 V HN 0.654 nan 8.190 nan 0.000 0.433 64 A N 1.305 124.047 122.820 -0.130 0.000 2.477 64 A HA 0.498 4.819 4.320 0.001 0.000 0.246 64 A C 0.450 177.974 177.584 -0.100 0.000 1.078 64 A CA -0.026 51.946 52.037 -0.107 0.000 0.770 64 A CB -0.282 18.675 19.000 -0.072 0.000 1.011 64 A HN 1.160 nan 8.150 nan 0.000 0.494 65 c N 1.817 120.364 118.600 -0.089 0.000 2.520 65 c HA 0.220 4.790 4.570 0.001 0.000 0.376 65 c C 2.007 176.076 174.090 -0.035 0.000 1.268 65 c CA -0.491 55.803 56.329 -0.058 0.000 2.414 65 c CB 0.493 42.975 42.510 -0.047 0.000 2.521 65 c HN 1.045 nan 8.230 nan 0.000 0.618 66 K N 1.610 122.005 120.400 -0.009 0.000 2.152 66 K HA -0.159 4.162 4.320 0.001 0.000 0.206 66 K C 1.458 178.052 176.600 -0.010 0.000 1.048 66 K CA 1.770 58.056 56.287 -0.001 0.000 0.933 66 K CB -0.129 32.387 32.500 0.027 0.000 0.721 66 K HN 0.759 nan 8.250 nan 0.000 0.447 67 N N -0.430 118.257 118.700 -0.022 0.000 2.461 67 N HA -0.016 4.725 4.740 0.001 0.000 0.188 67 N C 1.003 176.494 175.510 -0.032 0.000 1.134 67 N CA 1.050 54.080 53.050 -0.033 0.000 0.878 67 N CB 0.515 38.967 38.487 -0.058 0.000 0.972 67 N HN 0.245 nan 8.380 nan 0.000 0.456 68 G N -1.201 107.579 108.800 -0.033 0.000 2.213 68 G HA2 -0.271 3.690 3.960 0.001 0.000 0.236 68 G HA3 -0.271 3.690 3.960 0.001 0.000 0.236 68 G C -0.062 174.815 174.900 -0.038 0.000 0.991 68 G CA 0.013 45.093 45.100 -0.033 0.000 0.629 68 G HN 0.384 nan 8.290 nan 0.000 0.517 69 Q N 0.397 120.172 119.800 -0.042 0.000 2.492 69 Q HA 0.450 4.791 4.340 0.001 0.000 0.238 69 Q C 1.638 177.604 176.000 -0.057 0.000 1.045 69 Q CA 1.032 56.810 55.803 -0.041 0.000 0.934 69 Q CB 0.759 29.474 28.738 -0.039 0.000 1.276 69 Q HN 0.630 nan 8.270 nan 0.000 0.521 70 T N -2.702 111.820 114.554 -0.054 0.000 3.092 70 T HA 0.036 4.387 4.350 0.001 0.000 0.258 70 T C 0.519 175.138 174.700 -0.134 0.000 1.031 70 T CA -0.265 61.782 62.100 -0.088 0.000 0.925 70 T CB -0.072 68.761 68.868 -0.058 0.000 1.036 70 T HN 0.526 nan 8.240 nan 0.000 0.544 71 N N 0.903 119.551 118.700 -0.087 0.000 2.455 71 N HA 0.158 4.898 4.740 0.001 0.000 0.258 71 N C -0.577 174.813 175.510 -0.200 0.000 1.158 71 N CA -0.441 52.581 53.050 -0.046 0.000 0.893 71 N CB -0.775 37.802 38.487 0.150 0.000 1.173 71 N HN 0.278 nan 8.380 nan 0.000 0.503 72 c N 0.630 118.959 118.600 -0.451 0.000 2.391 72 c HA 0.613 5.184 4.570 0.001 0.000 0.339 72 c C -0.749 172.873 174.090 -0.780 0.000 1.205 72 c CA -0.458 55.636 56.329 -0.393 0.000 1.937 72 c CB -0.067 42.318 42.510 -0.208 0.000 2.341 72 c HN 0.446 nan 8.230 nan 0.000 0.516 73 Y N 0.713 120.939 120.300 -0.123 0.000 2.492 73 Y HA 0.520 5.071 4.550 0.002 0.000 0.346 73 Y C -0.074 175.711 175.900 -0.191 0.000 0.997 73 Y CA -0.558 57.455 58.100 -0.145 0.000 1.025 73 Y CB 1.176 39.558 38.460 -0.129 0.000 1.263 73 Y HN 0.600 nan 8.280 nan 0.000 0.454 74 Q N 1.870 121.609 119.800 -0.102 0.000 2.293 74 Q HA 0.515 4.856 4.340 0.001 0.000 0.261 74 Q C -0.639 175.221 176.000 -0.233 0.000 0.960 74 Q CA -0.882 54.826 55.803 -0.159 0.000 0.882 74 Q CB 1.361 29.994 28.738 -0.176 0.000 1.275 74 Q HN 0.815 nan 8.270 nan 0.000 0.445 75 S N 2.909 118.538 115.700 -0.118 0.000 2.549 75 S HA 0.069 4.540 4.470 0.001 0.000 0.283 75 S C 0.320 174.895 174.600 -0.042 0.000 1.320 75 S CA -0.307 57.847 58.200 -0.076 0.000 1.058 75 S CB 0.373 63.610 63.200 0.062 0.000 0.882 75 S HN 0.670 nan 8.310 nan 0.000 0.498 76 Y N 2.227 122.579 120.300 0.086 0.000 2.314 76 Y HA 0.084 4.634 4.550 0.001 0.000 0.293 76 Y C 1.641 177.656 175.900 0.191 0.000 1.129 76 Y CA 0.536 58.670 58.100 0.057 0.000 1.201 76 Y CB -0.381 38.102 38.460 0.039 0.000 0.999 76 Y HN 0.572 nan 8.280 nan 0.000 0.541 77 S N -0.483 115.430 115.700 0.354 0.000 2.651 77 S HA 0.352 4.823 4.470 0.001 0.000 0.291 77 S C 0.205 174.910 174.600 0.175 0.000 1.141 77 S CA -0.756 57.606 58.200 0.270 0.000 1.027 77 S CB 1.173 64.469 63.200 0.159 0.000 1.043 77 S HN 0.294 nan 8.310 nan 0.000 0.530 78 T N 0.291 114.795 114.554 -0.083 0.000 2.899 78 T HA 0.611 4.962 4.350 0.001 0.000 0.295 78 T C -0.191 174.468 174.700 -0.067 0.000 1.033 78 T CA -0.509 61.418 62.100 -0.289 0.000 1.084 78 T CB 0.086 68.753 68.868 -0.335 0.000 0.979 78 T HN 0.478 nan 8.240 nan 0.000 0.532 79 M N 1.598 121.174 119.600 -0.039 0.000 2.591 79 M HA 0.395 4.876 4.480 0.001 0.000 0.306 79 M C 0.062 176.383 176.300 0.035 0.000 1.190 79 M CA -0.943 54.373 55.300 0.027 0.000 0.889 79 M CB 2.588 35.227 32.600 0.065 0.000 1.728 79 M HN 0.738 nan 8.290 nan 0.000 0.458 80 S N 3.077 118.817 115.700 0.066 0.000 2.481 80 S HA 0.616 5.087 4.470 0.001 0.000 0.276 80 S C -0.611 174.059 174.600 0.117 0.000 1.247 80 S CA -0.628 57.632 58.200 0.101 0.000 1.053 80 S CB -0.209 63.069 63.200 0.130 0.000 0.925 80 S HN 0.571 nan 8.310 nan 0.000 0.491 81 I N 1.671 122.298 120.570 0.096 0.000 3.239 81 I HA 0.751 4.921 4.170 0.001 0.000 0.314 81 I C -0.995 175.157 176.117 0.059 0.000 1.126 81 I CA -0.828 60.472 61.300 0.001 0.000 0.973 81 I CB 2.417 40.420 38.000 0.004 0.000 1.252 81 I HN 0.362 nan 8.210 nan 0.000 0.463 82 T N 1.476 116.040 114.554 0.016 0.000 2.949 82 T HA 0.345 4.696 4.350 0.001 0.000 0.300 82 T C -1.296 173.468 174.700 0.106 0.000 0.988 82 T CA -0.448 61.727 62.100 0.125 0.000 0.993 82 T CB 1.090 70.111 68.868 0.255 0.000 0.984 82 T HN 0.518 nan 8.240 nan 0.000 0.442 83 D N 1.808 122.254 120.400 0.077 0.000 2.210 83 D HA 0.374 5.015 4.640 0.001 0.000 0.249 83 D C -0.414 175.949 176.300 0.105 0.000 1.078 83 D CA -0.223 53.802 54.000 0.042 0.000 0.875 83 D CB 1.372 42.194 40.800 0.036 0.000 1.175 83 D HN 0.476 nan 8.370 nan 0.000 0.440 84 c N 2.755 121.402 118.600 0.079 0.000 2.281 84 c HA 0.458 5.029 4.570 0.001 0.000 0.323 84 c C 0.496 174.718 174.090 0.220 0.000 1.270 84 c CA -0.826 55.581 56.329 0.129 0.000 1.559 84 c CB 0.151 42.642 42.510 -0.031 0.000 2.239 84 c HN 0.457 nan 8.230 nan 0.000 0.488 85 R N 2.628 123.307 120.500 0.298 0.000 2.437 85 R HA 0.342 4.683 4.340 0.001 0.000 0.310 85 R C -0.150 176.280 176.300 0.216 0.000 0.955 85 R CA -0.254 55.994 56.100 0.247 0.000 0.851 85 R CB 0.968 31.344 30.300 0.126 0.000 1.161 85 R HN 0.897 nan 8.270 nan 0.000 0.446 86 E N 2.895 123.116 120.200 0.036 0.000 2.414 86 E HA -0.005 4.346 4.350 0.001 0.000 0.263 86 E C -0.213 176.275 176.600 -0.186 0.000 1.000 86 E CA -0.108 56.055 56.400 -0.394 0.000 0.914 86 E CB 0.801 30.267 29.700 -0.389 0.000 0.948 86 E HN 0.679 nan 8.360 nan 0.000 0.444 87 T N 1.054 115.485 114.554 -0.205 0.000 2.698 87 T HA 0.246 4.597 4.350 0.001 0.000 0.295 87 T C 1.194 175.843 174.700 -0.085 0.000 1.007 87 T CA -0.251 61.791 62.100 -0.097 0.000 0.980 87 T CB 1.157 69.980 68.868 -0.075 0.000 1.036 87 T HN 0.521 nan 8.240 nan 0.000 0.526 88 G N -0.176 108.594 108.800 -0.049 0.000 2.453 88 G HA2 -0.034 3.927 3.960 0.001 0.000 0.215 88 G HA3 -0.034 3.927 3.960 0.001 0.000 0.215 88 G C 1.653 176.531 174.900 -0.037 0.000 1.147 88 G CA 0.518 45.596 45.100 -0.037 0.000 0.802 88 G HN 0.907 nan 8.290 nan 0.000 0.535 89 S N -0.085 115.593 115.700 -0.037 0.000 2.603 89 S HA 0.192 4.663 4.470 0.001 0.000 0.220 89 S C 1.214 175.790 174.600 -0.040 0.000 0.967 89 S CA 0.431 58.613 58.200 -0.030 0.000 0.920 89 S CB -0.071 63.115 63.200 -0.023 0.000 0.773 89 S HN 0.184 nan 8.310 nan 0.000 0.529 90 S N 2.492 118.152 115.700 -0.066 0.000 2.515 90 S HA 0.242 4.713 4.470 0.001 0.000 0.285 90 S C -0.603 173.971 174.600 -0.043 0.000 1.265 90 S CA -0.224 57.925 58.200 -0.084 0.000 1.079 90 S CB -0.140 62.953 63.200 -0.179 0.000 0.877 90 S HN 0.285 nan 8.310 nan 0.000 0.493 91 K N 4.678 125.068 120.400 -0.017 0.000 2.545 91 K HA 0.145 4.466 4.320 0.001 0.000 0.252 91 K C -0.811 175.824 176.600 0.059 0.000 0.948 91 K CA -0.596 55.706 56.287 0.026 0.000 0.827 91 K CB 1.221 33.730 32.500 0.016 0.000 1.128 91 K HN 0.773 nan 8.250 nan 0.000 0.429 92 Y N 5.383 125.670 120.300 -0.022 0.000 2.805 92 Y HA -0.050 4.501 4.550 0.001 0.000 0.337 92 Y C -0.880 175.018 175.900 -0.005 0.000 1.252 92 Y CA -0.367 57.729 58.100 -0.008 0.000 1.515 92 Y CB 0.677 39.136 38.460 -0.002 0.000 1.305 92 Y HN 0.485 nan 8.280 nan 0.000 0.600 93 P HA 0.043 nan 4.420 nan 0.000 0.255 93 P C -0.836 176.266 177.300 -0.330 0.000 1.248 93 P CA 0.449 62.972 63.100 -0.962 0.000 0.807 93 P CB 0.147 31.271 31.700 -0.959 0.000 1.150 94 N N 0.360 118.961 118.700 -0.166 0.000 3.245 94 N HA 0.092 4.833 4.740 0.001 0.000 0.296 94 N C -0.329 175.163 175.510 -0.031 0.000 1.254 94 N CA -0.071 52.932 53.050 -0.077 0.000 1.190 94 N CB -0.787 37.664 38.487 -0.060 0.000 1.460 94 N HN 0.135 nan 8.380 nan 0.000 0.538 95 c N 1.223 119.830 118.600 0.010 0.000 2.648 95 c HA 0.538 5.109 4.570 0.001 0.000 0.415 95 c C 1.127 175.218 174.090 0.001 0.000 1.366 95 c CA -0.969 55.371 56.329 0.018 0.000 1.756 95 c CB -1.403 41.219 42.510 0.187 0.000 2.549 95 c HN 0.579 nan 8.230 nan 0.000 0.597 96 A N 3.543 126.254 122.820 -0.182 0.000 2.342 96 A HA 0.868 5.189 4.320 0.001 0.000 0.323 96 A C -1.232 176.151 177.584 -0.336 0.000 1.125 96 A CA -0.353 51.617 52.037 -0.112 0.000 0.785 96 A CB 0.679 19.636 19.000 -0.072 0.000 1.221 96 A HN 0.806 nan 8.150 nan 0.000 0.463 97 Y N 0.155 120.470 120.300 0.024 0.000 2.581 97 Y HA 0.558 5.109 4.550 0.002 0.000 0.345 97 Y C 0.126 176.051 175.900 0.042 0.000 1.036 97 Y CA -0.798 57.324 58.100 0.036 0.000 1.042 97 Y CB 2.170 40.658 38.460 0.046 0.000 1.289 97 Y HN 0.686 nan 8.280 nan 0.000 0.471 98 K N 0.925 121.454 120.400 0.215 0.000 2.213 98 K HA 0.484 4.805 4.320 0.001 0.000 0.270 98 K C -1.126 175.574 176.600 0.168 0.000 1.002 98 K CA -0.360 56.013 56.287 0.144 0.000 0.868 98 K CB 0.882 33.440 32.500 0.097 0.000 1.093 98 K HN 0.718 nan 8.250 nan 0.000 0.454 99 T N 3.356 117.999 114.554 0.148 0.000 2.733 99 T HA 0.209 4.560 4.350 0.001 0.000 0.294 99 T C -0.813 173.951 174.700 0.107 0.000 0.956 99 T CA -0.261 61.936 62.100 0.161 0.000 0.987 99 T CB 1.045 70.023 68.868 0.184 0.000 0.920 99 T HN 0.518 nan 8.240 nan 0.000 0.470 100 T N 3.926 118.541 114.554 0.103 0.000 2.847 100 T HA 0.368 4.719 4.350 0.001 0.000 0.291 100 T C -0.265 174.469 174.700 0.057 0.000 0.998 100 T CA -0.746 61.394 62.100 0.067 0.000 0.967 100 T CB 1.642 70.548 68.868 0.063 0.000 0.954 100 T HN 0.464 nan 8.240 nan 0.000 0.441 101 Q N 2.331 122.149 119.800 0.030 0.000 2.259 101 Q HA 0.755 5.096 4.340 0.001 0.000 0.246 101 Q C -0.838 175.178 176.000 0.027 0.000 0.920 101 Q CA -0.277 55.540 55.803 0.023 0.000 0.895 101 Q CB 0.957 29.685 28.738 -0.017 0.000 1.220 101 Q HN 0.905 nan 8.270 nan 0.000 0.439 102 A N 3.312 126.153 122.820 0.035 0.000 2.586 102 A HA 0.613 4.934 4.320 0.001 0.000 0.290 102 A C -1.674 175.924 177.584 0.025 0.000 1.086 102 A CA -0.917 51.136 52.037 0.027 0.000 0.665 102 A CB 1.395 20.415 19.000 0.032 0.000 1.279 102 A HN 0.785 nan 8.150 nan 0.000 0.423 103 N N 1.217 119.920 118.700 0.005 0.000 2.573 103 N HA 0.452 5.193 4.740 0.001 0.000 0.262 103 N C -1.338 174.138 175.510 -0.057 0.000 1.029 103 N CA -0.224 52.816 53.050 -0.017 0.000 0.882 103 N CB 1.601 40.074 38.487 -0.024 0.000 1.204 103 N HN 0.602 nan 8.380 nan 0.000 0.519 104 K N 0.463 120.825 120.400 -0.064 0.000 2.495 104 K HA 0.382 4.702 4.320 0.001 0.000 0.268 104 K C -1.065 175.451 176.600 -0.139 0.000 1.008 104 K CA -0.782 55.440 56.287 -0.108 0.000 0.882 104 K CB 1.676 34.181 32.500 0.007 0.000 1.443 104 K HN 0.392 nan 8.250 nan 0.000 0.447 105 H N 1.063 120.152 119.070 0.032 0.000 2.722 105 H HA 0.197 4.754 4.556 0.002 0.000 0.328 105 H C 0.030 175.349 175.328 -0.014 0.000 1.067 105 H CA -0.361 55.693 56.048 0.009 0.000 1.447 105 H CB 0.307 30.065 29.762 -0.007 0.000 1.469 105 H HN 0.370 nan 8.280 nan 0.000 0.544 106 I N 0.362 120.974 120.570 0.070 0.000 2.577 106 I HA 0.489 4.660 4.170 0.001 0.000 0.305 106 I C -0.818 175.179 176.117 -0.200 0.000 0.986 106 I CA -1.000 60.255 61.300 -0.075 0.000 1.189 106 I CB 1.281 39.275 38.000 -0.009 0.000 1.355 106 I HN 0.298 nan 8.210 nan 0.000 0.476 107 I N 5.697 126.012 120.570 -0.426 0.000 2.439 107 I HA 0.486 4.657 4.170 0.001 0.000 0.285 107 I C -0.138 175.681 176.117 -0.498 0.000 1.021 107 I CA -0.466 60.624 61.300 -0.351 0.000 1.091 107 I CB 1.744 39.585 38.000 -0.264 0.000 1.242 107 I HN 0.578 nan 8.210 nan 0.000 0.439 108 V N 2.512 122.248 119.914 -0.296 0.000 3.001 108 V HA 1.022 5.143 4.120 0.001 0.000 0.314 108 V C -0.203 175.837 176.094 -0.090 0.000 1.099 108 V CA -0.968 61.179 62.300 -0.254 0.000 0.989 108 V CB 1.758 33.444 31.823 -0.228 0.000 1.040 108 V HN 0.779 nan 8.190 nan 0.000 0.434 109 A N 1.324 124.126 122.820 -0.029 0.000 2.305 109 A HA 0.814 5.135 4.320 0.001 0.000 0.322 109 A C -0.198 177.333 177.584 -0.088 0.000 1.187 109 A CA -0.349 51.705 52.037 0.028 0.000 0.825 109 A CB 0.595 19.675 19.000 0.134 0.000 1.164 109 A HN 1.197 nan 8.150 nan 0.000 0.498 110 c N 1.310 119.833 118.600 -0.127 0.000 2.707 110 c HA 0.915 5.486 4.570 0.001 0.000 0.313 110 c C -0.248 173.523 174.090 -0.531 0.000 1.209 110 c CA -0.472 55.551 56.329 -0.510 0.000 1.635 110 c CB 1.197 43.102 42.510 -1.010 0.000 2.206 110 c HN 1.024 nan 8.230 nan 0.000 0.485 111 E N 0.650 120.552 120.200 -0.496 0.000 2.422 111 E HA 0.632 4.983 4.350 0.001 0.000 0.280 111 E C -0.340 176.291 176.600 0.053 0.000 1.091 111 E CA -0.380 55.995 56.400 -0.041 0.000 0.849 111 E CB 1.098 30.828 29.700 0.049 0.000 1.353 111 E HN 1.617 nan 8.360 nan 0.000 0.449 112 G N 0.857 109.778 108.800 0.201 0.000 2.660 112 G HA2 -0.044 3.917 3.960 0.001 0.000 0.247 112 G HA3 -0.044 3.917 3.960 0.001 0.000 0.247 112 G C -1.203 173.797 174.900 0.167 0.000 1.328 112 G CA -0.258 44.923 45.100 0.135 0.000 0.884 112 G HN 0.870 nan 8.290 nan 0.000 0.531 113 N N 1.046 119.801 118.700 0.090 0.000 2.558 113 N HA 0.585 5.326 4.740 0.001 0.000 0.285 113 N C -1.555 173.982 175.510 0.045 0.000 1.112 113 N CA -0.735 52.356 53.050 0.069 0.000 0.857 113 N CB 1.249 39.761 38.487 0.041 0.000 1.376 113 N HN 0.758 nan 8.380 nan 0.000 0.526 114 P HA 0.060 nan 4.420 nan 0.000 0.269 114 P C -0.937 176.422 177.300 0.098 0.000 1.215 114 P CA -0.073 63.062 63.100 0.058 0.000 0.780 114 P CB 0.479 32.198 31.700 0.032 0.000 0.898 115 Y N 2.830 123.098 120.300 -0.054 0.000 2.624 115 Y HA 0.302 4.852 4.550 0.001 0.000 0.354 115 Y C 0.299 176.135 175.900 -0.106 0.000 1.051 115 Y CA -0.371 57.684 58.100 -0.076 0.000 1.377 115 Y CB -0.321 38.081 38.460 -0.096 0.000 1.168 115 Y HN 0.245 nan 8.280 nan 0.000 0.525 116 V N 4.012 123.773 119.914 -0.255 0.000 3.126 116 V HA 0.753 4.874 4.120 0.001 0.000 0.314 116 V C -2.917 172.920 176.094 -0.429 0.000 1.138 116 V CA -3.410 58.715 62.300 -0.291 0.000 1.034 116 V CB 1.981 33.709 31.823 -0.159 0.000 1.075 116 V HN 0.435 nan 8.190 nan 0.000 0.442 117 P HA 0.323 nan 4.420 nan 0.000 0.271 117 P C 0.325 177.232 177.300 -0.655 0.000 1.216 117 P CA 0.224 62.847 63.100 -0.795 0.000 0.771 117 P CB 1.025 31.841 31.700 -1.472 0.000 0.864 118 V N -0.442 119.276 119.914 -0.326 0.000 3.382 118 V HA 0.426 4.547 4.120 0.001 0.000 0.296 118 V C -0.226 176.044 176.094 0.293 0.000 1.529 118 V CA 0.087 62.398 62.300 0.018 0.000 1.048 118 V CB -0.822 31.008 31.823 0.012 0.000 0.878 118 V HN 0.625 nan 8.190 nan 0.000 0.442 119 H N -0.292 118.886 119.070 0.181 0.000 3.121 119 H HA 0.543 5.100 4.556 0.002 0.000 0.337 119 H C -2.226 173.250 175.328 0.248 0.000 1.198 119 H CA -0.745 55.464 56.048 0.269 0.000 1.274 119 H CB 1.708 31.535 29.762 0.109 0.000 1.954 119 H HN 0.130 nan 8.280 nan 0.000 0.531 120 F N 4.530 124.088 119.950 -0.654 0.000 2.371 120 F HA 0.244 4.771 4.527 0.001 0.000 0.363 120 F C 0.456 175.691 175.800 -0.942 0.000 1.122 120 F CA -0.192 57.387 58.000 -0.701 0.000 1.129 120 F CB 0.999 39.343 39.000 -1.093 0.000 1.173 120 F HN 0.786 nan 8.300 nan 0.000 0.489 121 D N 3.525 123.436 120.400 -0.814 0.000 2.201 121 D HA 0.362 5.003 4.640 0.001 0.000 0.209 121 D C -0.075 176.095 176.300 -0.216 0.000 0.961 121 D CA 1.227 55.011 54.000 -0.361 0.000 0.861 121 D CB 0.472 41.193 40.800 -0.130 0.000 0.997 121 D HN 0.603 nan 8.370 nan 0.000 0.486 122 A N -1.259 121.303 122.820 -0.429 0.000 2.456 122 A HA 0.572 4.893 4.320 0.001 0.000 0.294 122 A C -1.487 175.980 177.584 -0.195 0.000 1.057 122 A CA -0.248 51.698 52.037 -0.152 0.000 0.623 122 A CB 0.638 19.597 19.000 -0.069 0.000 1.338 122 A HN 0.182 nan 8.150 nan 0.000 0.464 123 S N -0.630 115.094 115.700 0.039 0.000 2.536 123 S HA 0.872 5.343 4.470 0.001 0.000 0.287 123 S C -0.316 174.321 174.600 0.061 0.000 1.101 123 S CA 0.017 58.263 58.200 0.077 0.000 0.950 123 S CB 1.014 64.333 63.200 0.200 0.000 1.056 123 S HN 2.299 nan 8.310 nan 0.000 0.481 124 V N 0.000 119.958 119.914 0.073 0.000 2.409 124 V HA 0.000 4.121 4.120 0.001 0.000 0.244 124 V CA 0.000 62.350 62.300 0.083 0.000 1.235 124 V CB 0.000 31.859 31.823 0.059 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556