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 3d7b_1_B 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 32.510 32.500 0.017 0.000 1.064 2 E N 2.311 122.524 120.200 0.021 0.000 2.324 2 E HA 0.053 4.397 4.350 -0.009 0.000 0.271 2 E C -0.263 176.357 176.600 0.034 0.000 1.028 2 E CA -0.146 56.270 56.400 0.027 0.000 0.890 2 E CB 0.749 30.464 29.700 0.026 0.000 1.004 2 E HN 0.502 nan 8.360 nan 0.000 0.431 3 T N 1.426 116.003 114.554 0.038 0.000 2.860 3 T HA 0.269 4.613 4.350 -0.009 0.000 0.299 3 T C 1.218 175.954 174.700 0.060 0.000 1.045 3 T CA -0.152 61.974 62.100 0.043 0.000 1.071 3 T CB 1.548 70.440 68.868 0.040 0.000 0.985 3 T HN 0.507 nan 8.240 nan 0.000 0.537 4 A N 1.740 124.597 122.820 0.062 0.000 1.902 4 A HA 0.165 4.480 4.320 -0.009 0.000 0.217 4 A C 2.680 180.337 177.584 0.122 0.000 1.181 4 A CA 1.823 53.914 52.037 0.090 0.000 0.623 4 A CB -1.546 17.497 19.000 0.072 0.000 0.818 4 A HN 1.278 nan 8.150 nan 0.000 0.443 5 A N -0.154 122.716 122.820 0.084 0.000 1.902 5 A HA 0.131 4.446 4.320 -0.009 0.000 0.217 5 A C 2.498 180.175 177.584 0.155 0.000 1.181 5 A CA 2.191 54.284 52.037 0.092 0.000 0.623 5 A CB -0.983 18.039 19.000 0.037 0.000 0.818 5 A HN 1.068 nan 8.150 nan 0.000 0.443 6 A N -0.403 122.483 122.820 0.109 0.000 1.930 6 A HA -0.117 4.198 4.320 -0.009 0.000 0.217 6 A C 2.116 179.761 177.584 0.102 0.000 1.175 6 A CA 1.894 53.989 52.037 0.097 0.000 0.627 6 A CB -0.419 18.618 19.000 0.061 0.000 0.815 6 A HN 0.562 nan 8.150 nan 0.000 0.443 7 K N -1.342 119.122 120.400 0.106 0.000 2.057 7 K HA -0.167 4.147 4.320 -0.009 0.000 0.207 7 K C 1.775 178.439 176.600 0.107 0.000 1.049 7 K CA 1.650 57.987 56.287 0.083 0.000 0.931 7 K CB -0.352 32.200 32.500 0.086 0.000 0.714 7 K HN 0.400 nan 8.250 nan 0.000 0.440 8 F N 2.178 122.171 119.950 0.073 0.000 2.126 8 F HA -0.188 4.335 4.527 -0.008 0.000 0.299 8 F C 1.835 177.695 175.800 0.101 0.000 1.096 8 F CA 1.790 59.877 58.000 0.144 0.000 1.255 8 F CB 0.021 39.105 39.000 0.141 0.000 0.997 8 F HN 0.142 nan 8.300 nan 0.000 0.479 9 E N -0.166 120.163 120.200 0.216 0.000 2.106 9 E HA -0.251 4.094 4.350 -0.009 0.000 0.192 9 E C 2.315 178.905 176.600 -0.016 0.000 0.984 9 E CA 1.101 57.566 56.400 0.109 0.000 0.806 9 E CB -0.285 29.503 29.700 0.148 0.000 0.750 9 E HN 0.415 nan 8.360 nan 0.000 0.458 10 R N 1.007 121.491 120.500 -0.026 0.000 2.075 10 R HA -0.148 4.186 4.340 -0.009 0.000 0.232 10 R C 2.110 178.337 176.300 -0.122 0.000 1.126 10 R CA 1.474 57.546 56.100 -0.047 0.000 0.963 10 R CB 0.101 30.381 30.300 -0.035 0.000 0.858 10 R HN 0.173 nan 8.270 nan 0.000 0.435 11 Q N -1.576 118.030 119.800 -0.324 0.000 2.269 11 Q HA -0.052 4.283 4.340 -0.009 0.000 0.201 11 Q C 0.902 176.271 176.000 -1.052 0.000 0.946 11 Q CA 0.770 56.160 55.803 -0.687 0.000 0.877 11 Q CB 0.518 28.684 28.738 -0.953 0.000 0.963 11 Q HN 0.569 nan 8.270 nan 0.000 0.472 12 H N -2.046 116.707 119.070 -0.528 0.000 3.440 12 H HA 0.249 4.800 4.556 -0.009 0.000 0.259 12 H C 0.039 175.162 175.328 -0.342 0.000 1.120 12 H CA 0.005 55.625 56.048 -0.714 0.000 1.191 12 H CB 0.964 30.011 29.762 -1.190 0.000 1.537 12 H HN 0.079 nan 8.280 nan 0.000 0.547 13 M N 1.573 121.138 119.600 -0.058 0.000 2.129 13 M HA 0.211 4.686 4.480 -0.009 0.000 0.348 13 M C -0.591 175.788 176.300 0.131 0.000 1.116 13 M CA -0.253 55.084 55.300 0.062 0.000 1.022 13 M CB 1.412 34.063 32.600 0.085 0.000 1.599 13 M HN -0.016 nan 8.290 nan 0.000 0.449 14 D N 1.246 121.732 120.400 0.143 0.000 2.405 14 D HA 0.305 4.940 4.640 -0.009 0.000 0.264 14 D C 0.005 176.434 176.300 0.214 0.000 1.240 14 D CA -0.038 54.056 54.000 0.156 0.000 0.893 14 D CB 0.833 41.734 40.800 0.169 0.000 1.198 14 D HN 0.407 nan 8.370 nan 0.000 0.514 15 S N 0.015 115.794 115.700 0.132 0.000 2.607 15 S HA -0.075 4.390 4.470 -0.009 0.000 0.224 15 S C 1.981 176.631 174.600 0.084 0.000 0.969 15 S CA 0.628 58.897 58.200 0.115 0.000 0.927 15 S CB 0.061 63.311 63.200 0.084 0.000 0.772 15 S HN 0.592 nan 8.310 nan 0.000 0.533 16 S N 1.335 117.079 115.700 0.073 0.000 2.345 16 S HA -0.025 4.440 4.470 -0.009 0.000 0.219 16 S C 0.919 175.521 174.600 0.003 0.000 1.031 16 S CA 0.561 58.779 58.200 0.030 0.000 0.984 16 S CB -0.468 62.741 63.200 0.016 0.000 0.874 16 S HN 0.350 nan 8.310 nan 0.000 0.451 17 T N 1.903 116.442 114.554 -0.025 0.000 2.888 17 T HA 0.533 4.877 4.350 -0.009 0.000 0.284 17 T C 1.086 175.668 174.700 -0.197 0.000 1.017 17 T CA -0.155 61.873 62.100 -0.119 0.000 1.022 17 T CB 1.797 70.564 68.868 -0.169 0.000 1.013 17 T HN 0.408 nan 8.240 nan 0.000 0.465 18 S N 0.373 115.977 115.700 -0.159 0.000 2.481 18 S HA 0.377 4.841 4.470 -0.009 0.000 0.231 18 S C 0.745 175.215 174.600 -0.217 0.000 0.996 18 S CA 0.185 58.316 58.200 -0.116 0.000 0.942 18 S CB -0.122 63.041 63.200 -0.062 0.000 0.768 18 S HN 1.074 nan 8.310 nan 0.000 0.520 19 A N 0.023 122.587 122.820 -0.427 0.000 2.586 19 A HA 0.776 5.091 4.320 -0.009 0.000 0.290 19 A C -0.693 176.521 177.584 -0.618 0.000 1.086 19 A CA -0.534 51.225 52.037 -0.463 0.000 0.665 19 A CB 0.227 19.108 19.000 -0.199 0.000 1.279 19 A HN 0.977 nan 8.150 nan 0.000 0.423 20 A N 0.701 123.179 122.820 -0.570 0.000 2.491 20 A HA 0.502 4.817 4.320 -0.009 0.000 0.261 20 A C 1.060 178.471 177.584 -0.288 0.000 1.101 20 A CA 0.584 52.231 52.037 -0.649 0.000 0.772 20 A CB -0.348 18.323 19.000 -0.548 0.000 1.043 20 A HN 1.219 nan 8.150 nan 0.000 0.501 21 S N 1.315 116.912 115.700 -0.172 0.000 2.362 21 S HA 0.011 4.476 4.470 -0.009 0.000 0.221 21 S C 1.193 175.779 174.600 -0.023 0.000 1.032 21 S CA 1.133 59.292 58.200 -0.067 0.000 0.973 21 S CB -0.209 62.980 63.200 -0.018 0.000 0.849 21 S HN 1.151 nan 8.310 nan 0.000 0.465 22 S N 0.316 116.031 115.700 0.025 0.000 2.740 22 S HA 0.460 4.925 4.470 -0.009 0.000 0.300 22 S C 0.857 175.496 174.600 0.065 0.000 1.147 22 S CA -0.113 58.108 58.200 0.036 0.000 0.871 22 S CB 1.417 64.639 63.200 0.037 0.000 1.173 22 S HN 0.218 nan 8.310 nan 0.000 0.510 23 S N 0.128 115.862 115.700 0.056 0.000 2.474 23 S HA -0.076 4.389 4.470 -0.009 0.000 0.235 23 S C 1.055 175.712 174.600 0.096 0.000 0.997 23 S CA 1.337 59.580 58.200 0.070 0.000 0.949 23 S CB -0.857 62.373 63.200 0.050 0.000 0.766 23 S HN 0.741 nan 8.310 nan 0.000 0.517 24 N N -0.017 118.735 118.700 0.087 0.000 2.336 24 N HA 0.151 4.885 4.740 -0.009 0.000 0.189 24 N C 0.963 176.517 175.510 0.074 0.000 1.113 24 N CA -0.167 52.927 53.050 0.074 0.000 0.858 24 N CB -0.392 38.118 38.487 0.038 0.000 0.970 24 N HN 0.519 nan 8.380 nan 0.000 0.471 25 Y N 0.204 120.494 120.300 -0.017 0.000 2.069 25 Y HA -0.396 4.148 4.550 -0.009 0.000 0.278 25 Y C 2.081 177.939 175.900 -0.070 0.000 1.175 25 Y CA 1.907 59.975 58.100 -0.053 0.000 1.134 25 Y CB -0.594 37.838 38.460 -0.047 0.000 0.965 25 Y HN 0.164 nan 8.280 nan 0.000 0.498 26 c N 0.751 119.405 118.600 0.089 0.000 2.446 26 c HA -0.176 4.388 4.570 -0.009 0.000 0.277 26 c C 2.506 176.513 174.090 -0.138 0.000 1.275 26 c CA 1.211 57.521 56.329 -0.031 0.000 1.727 26 c CB -1.416 41.171 42.510 0.128 0.000 2.010 26 c HN 0.648 nan 8.230 nan 0.000 0.486 27 N N 0.669 119.383 118.700 0.024 0.000 2.061 27 N HA -0.178 4.556 4.740 -0.009 0.000 0.193 27 N C 1.846 177.323 175.510 -0.055 0.000 1.030 27 N CA 1.200 54.292 53.050 0.070 0.000 0.856 27 N CB -0.669 37.878 38.487 0.099 0.000 1.023 27 N HN 0.591 nan 8.380 nan 0.000 0.424 28 Q N -0.058 119.663 119.800 -0.132 0.000 2.046 28 Q HA -0.026 4.309 4.340 -0.009 0.000 0.200 28 Q C 1.756 177.585 176.000 -0.285 0.000 0.975 28 Q CA 0.972 56.663 55.803 -0.186 0.000 0.836 28 Q CB 0.024 28.642 28.738 -0.200 0.000 0.896 28 Q HN 0.292 nan 8.270 nan 0.000 0.428 29 M N -0.315 119.000 119.600 -0.476 0.000 2.156 29 M HA -0.096 4.379 4.480 -0.009 0.000 0.264 29 M C 2.117 178.235 176.300 -0.304 0.000 1.067 29 M CA 0.979 55.916 55.300 -0.605 0.000 1.131 29 M CB -0.736 31.133 32.600 -1.218 0.000 1.368 29 M HN 0.220 nan 8.290 nan 0.000 0.416 30 M N -0.127 119.332 119.600 -0.236 0.000 2.159 30 M HA -0.181 4.293 4.480 -0.009 0.000 0.263 30 M C 2.059 178.310 176.300 -0.082 0.000 1.063 30 M CA 1.435 56.633 55.300 -0.171 0.000 1.110 30 M CB -1.270 31.037 32.600 -0.489 0.000 1.374 30 M HN 0.277 nan 8.290 nan 0.000 0.411 31 K N 0.680 121.036 120.400 -0.075 0.000 2.002 31 K HA -0.135 4.180 4.320 -0.009 0.000 0.209 31 K C 2.071 178.640 176.600 -0.052 0.000 1.048 31 K CA 2.012 58.278 56.287 -0.035 0.000 0.930 31 K CB -0.023 32.458 32.500 -0.031 0.000 0.714 31 K HN 0.369 nan 8.250 nan 0.000 0.438 32 S N 0.252 115.895 115.700 -0.095 0.000 2.474 32 S HA -0.022 4.443 4.470 -0.009 0.000 0.235 32 S C 1.433 175.991 174.600 -0.071 0.000 0.997 32 S CA 0.469 58.614 58.200 -0.091 0.000 0.949 32 S CB -0.062 63.059 63.200 -0.132 0.000 0.766 32 S HN 0.228 nan 8.310 nan 0.000 0.517 33 R N 1.353 121.817 120.500 -0.060 0.000 2.427 33 R HA 0.291 4.625 4.340 -0.009 0.000 0.262 33 R C -0.197 176.088 176.300 -0.024 0.000 0.943 33 R CA -0.067 56.016 56.100 -0.028 0.000 1.081 33 R CB -0.986 29.332 30.300 0.031 0.000 1.166 33 R HN 0.374 nan 8.270 nan 0.000 0.534 34 N N 0.507 119.196 118.700 -0.019 0.000 2.747 34 N HA -0.168 4.566 4.740 -0.009 0.000 0.249 34 N C 0.179 175.689 175.510 -0.000 0.000 1.107 34 N CA 0.633 53.681 53.050 -0.004 0.000 0.707 34 N CB -1.557 36.927 38.487 -0.005 0.000 1.054 34 N HN 0.305 nan 8.380 nan 0.000 0.555 35 L N -0.477 120.744 121.223 -0.003 0.000 2.667 35 L HA 0.161 4.495 4.340 -0.009 0.000 0.232 35 L C 1.435 178.344 176.870 0.065 0.000 1.138 35 L CA 0.987 55.825 54.840 -0.002 0.000 0.921 35 L CB 0.106 42.131 42.059 -0.057 0.000 1.180 35 L HN 0.281 nan 8.230 nan 0.000 0.487 36 T N -5.851 108.762 114.554 0.097 0.000 3.231 36 T HA 0.113 4.457 4.350 -0.009 0.000 0.292 36 T C 1.384 176.221 174.700 0.228 0.000 1.001 36 T CA -0.442 61.771 62.100 0.188 0.000 0.920 36 T CB 0.402 69.395 68.868 0.210 0.000 1.140 36 T HN -0.087 nan 8.240 nan 0.000 0.525 37 K N 1.859 122.345 120.400 0.143 0.000 1.973 37 K HA -0.077 4.237 4.320 -0.009 0.000 0.210 37 K C 0.925 177.647 176.600 0.203 0.000 1.045 37 K CA 1.893 58.265 56.287 0.143 0.000 0.937 37 K CB -0.158 32.382 32.500 0.066 0.000 0.721 37 K HN 0.349 nan 8.250 nan 0.000 0.438 38 D N -0.315 120.102 120.400 0.029 0.000 2.380 38 D HA 0.023 4.657 4.640 -0.009 0.000 0.212 38 D C 0.190 176.060 176.300 -0.717 0.000 1.021 38 D CA 0.328 54.226 54.000 -0.169 0.000 0.884 38 D CB 0.590 41.322 40.800 -0.113 0.000 1.001 38 D HN 0.222 nan 8.370 nan 0.000 0.506 39 R N -0.928 119.290 120.500 -0.469 0.000 2.752 39 R HA 0.522 4.857 4.340 -0.009 0.000 0.271 39 R C -1.187 175.082 176.300 -0.051 0.000 1.026 39 R CA -0.687 55.118 56.100 -0.490 0.000 0.901 39 R CB 0.320 30.448 30.300 -0.287 0.000 1.243 39 R HN -0.237 nan 8.270 nan 0.000 0.463 40 c N 1.449 120.090 118.600 0.068 0.000 2.464 40 c HA 0.345 4.910 4.570 -0.009 0.000 0.370 40 c C 0.309 174.479 174.090 0.133 0.000 1.267 40 c CA -0.495 55.935 56.329 0.169 0.000 1.781 40 c CB -0.551 42.024 42.510 0.109 0.000 2.431 40 c HN 0.723 nan 8.230 nan 0.000 0.556 41 K N 4.599 125.104 120.400 0.175 0.000 2.419 41 K HA 0.065 4.380 4.320 -0.009 0.000 0.282 41 K C -1.559 175.171 176.600 0.217 0.000 1.056 41 K CA -0.754 55.609 56.287 0.128 0.000 1.035 41 K CB 0.724 33.259 32.500 0.058 0.000 0.921 41 K HN 0.375 nan 8.250 nan 0.000 0.472 42 P HA -0.118 nan 4.420 nan 0.000 0.216 42 P C -0.559 176.851 177.300 0.184 0.000 1.153 42 P CA 0.626 63.803 63.100 0.129 0.000 0.848 42 P CB 0.335 32.072 31.700 0.061 0.000 0.787 43 V N -0.694 119.293 119.914 0.122 0.000 2.686 43 V HA 0.524 4.639 4.120 -0.009 0.000 0.306 43 V C -0.778 175.315 176.094 -0.002 0.000 1.065 43 V CA -0.586 61.764 62.300 0.083 0.000 0.894 43 V CB 1.827 33.688 31.823 0.064 0.000 1.004 43 V HN -0.042 nan 8.190 nan 0.000 0.424 44 N N 1.302 119.952 118.700 -0.082 0.000 2.452 44 N HA 0.520 5.255 4.740 -0.009 0.000 0.277 44 N C -1.169 174.107 175.510 -0.390 0.000 1.078 44 N CA -0.272 52.618 53.050 -0.266 0.000 0.947 44 N CB 2.258 40.496 38.487 -0.414 0.000 1.655 44 N HN 0.632 nan 8.380 nan 0.000 0.490 45 T N 2.740 116.975 114.554 -0.531 0.000 2.794 45 T HA 0.513 4.858 4.350 -0.009 0.000 0.280 45 T C -0.890 173.350 174.700 -0.766 0.000 0.987 45 T CA -0.081 61.652 62.100 -0.611 0.000 0.993 45 T CB 0.189 68.541 68.868 -0.861 0.000 0.939 45 T HN 0.239 nan 8.240 nan 0.000 0.449 46 F N 1.593 121.364 119.950 -0.299 0.000 2.443 46 F HA 0.567 5.088 4.527 -0.010 0.000 0.335 46 F C 0.047 175.559 175.800 -0.480 0.000 1.104 46 F CA -1.044 56.767 58.000 -0.315 0.000 1.013 46 F CB 1.441 40.363 39.000 -0.130 0.000 1.136 46 F HN 0.172 nan 8.300 nan 0.000 0.470 47 V N 3.337 123.125 119.914 -0.209 0.000 2.398 47 V HA 0.250 4.365 4.120 -0.009 0.000 0.286 47 V C -0.287 175.684 176.094 -0.204 0.000 1.026 47 V CA -0.816 61.360 62.300 -0.207 0.000 0.868 47 V CB 1.037 32.864 31.823 0.006 0.000 0.982 47 V HN 0.627 nan 8.190 nan 0.000 0.443 48 H N 3.853 122.962 119.070 0.066 0.000 2.483 48 H HA 0.523 5.073 4.556 -0.010 0.000 0.224 48 H C -0.201 175.150 175.328 0.038 0.000 1.690 48 H CA -0.272 55.800 56.048 0.040 0.000 1.217 48 H CB 0.282 30.041 29.762 -0.005 0.000 1.619 48 H HN 0.614 nan 8.280 nan 0.000 0.528 49 E N 0.612 120.888 120.200 0.126 0.000 2.410 49 E HA 0.228 4.572 4.350 -0.009 0.000 0.269 49 E C 0.013 176.667 176.600 0.092 0.000 0.937 49 E CA -0.806 55.652 56.400 0.097 0.000 0.793 49 E CB 1.915 31.663 29.700 0.081 0.000 1.314 49 E HN 0.350 nan 8.360 nan 0.000 0.447 50 S N 0.172 115.916 115.700 0.073 0.000 2.573 50 S HA -0.001 4.464 4.470 -0.009 0.000 0.277 50 S C 1.231 175.876 174.600 0.076 0.000 1.346 50 S CA -0.480 57.760 58.200 0.067 0.000 1.034 50 S CB 0.520 63.750 63.200 0.050 0.000 0.879 50 S HN 0.537 nan 8.310 nan 0.000 0.528 51 L N 2.810 124.079 121.223 0.077 0.000 2.042 51 L HA -0.020 4.314 4.340 -0.009 0.000 0.210 51 L C 2.610 179.516 176.870 0.061 0.000 1.076 51 L CA 2.453 57.344 54.840 0.086 0.000 0.749 51 L CB -1.590 40.517 42.059 0.081 0.000 0.893 51 L HN 0.968 nan 8.230 nan 0.000 0.432 52 A N -0.865 121.982 122.820 0.045 0.000 1.908 52 A HA -0.248 4.066 4.320 -0.009 0.000 0.218 52 A C 2.015 179.614 177.584 0.024 0.000 1.181 52 A CA 2.025 54.079 52.037 0.029 0.000 0.627 52 A CB -0.882 18.134 19.000 0.026 0.000 0.818 52 A HN 0.529 nan 8.150 nan 0.000 0.445 53 D N -0.529 119.892 120.400 0.036 0.000 2.144 53 D HA -0.077 4.558 4.640 -0.009 0.000 0.200 53 D C 2.050 178.367 176.300 0.029 0.000 0.978 53 D CA 1.329 55.349 54.000 0.034 0.000 0.833 53 D CB -0.300 40.526 40.800 0.045 0.000 0.961 53 D HN 0.229 nan 8.370 nan 0.000 0.470 54 V N 0.700 120.645 119.914 0.052 0.000 2.379 54 V HA -0.217 3.897 4.120 -0.009 0.000 0.245 54 V C 2.377 178.464 176.094 -0.012 0.000 1.044 54 V CA 1.437 63.775 62.300 0.063 0.000 1.036 54 V CB -0.533 31.388 31.823 0.163 0.000 0.664 54 V HN 0.186 nan 8.190 nan 0.000 0.453 55 Q N 0.101 119.888 119.800 -0.021 0.000 2.181 55 Q HA -0.173 4.161 4.340 -0.009 0.000 0.205 55 Q C 2.341 178.279 176.000 -0.102 0.000 0.980 55 Q CA 1.663 57.417 55.803 -0.081 0.000 0.862 55 Q CB -0.428 28.282 28.738 -0.047 0.000 0.905 55 Q HN 0.675 nan 8.270 nan 0.000 0.429 56 A N 0.373 123.154 122.820 -0.064 0.000 2.070 56 A HA -0.105 4.209 4.320 -0.009 0.000 0.220 56 A C 2.231 179.739 177.584 -0.127 0.000 1.159 56 A CA 0.892 52.886 52.037 -0.072 0.000 0.656 56 A CB -0.442 18.541 19.000 -0.029 0.000 0.800 56 A HN 0.215 nan 8.150 nan 0.000 0.453 57 V N -0.825 119.009 119.914 -0.134 0.000 2.568 57 V HA -0.325 3.790 4.120 -0.009 0.000 0.253 57 V C 2.318 178.250 176.094 -0.271 0.000 1.072 57 V CA 1.859 64.057 62.300 -0.170 0.000 1.084 57 V CB -1.202 30.559 31.823 -0.104 0.000 0.676 57 V HN 0.719 nan 8.190 nan 0.000 0.469 58 c N -0.059 118.320 118.600 -0.369 0.000 2.466 58 c HA -0.024 4.540 4.570 -0.009 0.000 0.283 58 c C 2.319 175.993 174.090 -0.693 0.000 1.472 58 c CA 0.949 56.854 56.329 -0.707 0.000 1.765 58 c CB -1.410 40.756 42.510 -0.572 0.000 1.724 58 c HN 0.560 nan 8.230 nan 0.000 0.560 59 S N -0.490 115.001 115.700 -0.349 0.000 2.602 59 S HA 0.126 4.590 4.470 -0.009 0.000 0.240 59 S C 0.767 175.288 174.600 -0.131 0.000 0.992 59 S CA -0.141 57.947 58.200 -0.186 0.000 0.971 59 S CB 0.224 63.374 63.200 -0.083 0.000 0.855 59 S HN 0.693 nan 8.310 nan 0.000 0.481 60 Q N 1.366 121.029 119.800 -0.228 0.000 3.065 60 Q HA 0.349 4.683 4.340 -0.009 0.000 0.207 60 Q C 0.084 175.991 176.000 -0.156 0.000 1.165 60 Q CA -0.647 54.841 55.803 -0.525 0.000 0.371 60 Q CB 0.283 28.421 28.738 -1.000 0.000 5.665 60 Q HN 0.053 nan 8.270 nan 0.000 0.313 61 K N 2.423 122.691 120.400 -0.220 0.000 2.292 61 K HA 0.067 4.381 4.320 -0.009 0.000 0.290 61 K C -0.607 176.017 176.600 0.040 0.000 1.083 61 K CA 0.032 56.369 56.287 0.082 0.000 0.918 61 K CB 0.038 32.622 32.500 0.141 0.000 1.089 61 K HN 0.375 nan 8.250 nan 0.000 0.473 62 N N 3.753 122.457 118.700 0.007 0.000 2.468 62 N HA 0.050 4.785 4.740 -0.009 0.000 0.265 62 N C -0.676 174.696 175.510 -0.229 0.000 1.199 62 N CA -0.236 52.626 53.050 -0.314 0.000 0.928 62 N CB 0.651 39.016 38.487 -0.204 0.000 1.059 62 N HN 0.349 nan 8.380 nan 0.000 0.467 63 V N 0.323 120.054 119.914 -0.306 0.000 3.159 63 V HA 0.789 4.904 4.120 -0.009 0.000 0.308 63 V C -0.151 175.829 176.094 -0.190 0.000 1.190 63 V CA -1.217 60.972 62.300 -0.184 0.000 1.037 63 V CB 0.977 32.720 31.823 -0.134 0.000 1.060 63 V HN 0.700 nan 8.190 nan 0.000 0.437 64 A N 0.883 123.629 122.820 -0.123 0.000 2.445 64 A HA 0.572 4.886 4.320 -0.009 0.000 0.242 64 A C 0.458 177.987 177.584 -0.091 0.000 1.075 64 A CA 0.009 51.986 52.037 -0.101 0.000 0.777 64 A CB -0.133 18.825 19.000 -0.069 0.000 1.013 64 A HN 1.238 nan 8.150 nan 0.000 0.493 65 c N 1.134 119.688 118.600 -0.077 0.000 2.500 65 c HA 0.259 4.824 4.570 -0.009 0.000 0.367 65 c C 2.078 176.148 174.090 -0.033 0.000 1.283 65 c CA -0.560 55.740 56.329 -0.048 0.000 2.456 65 c CB 0.510 42.995 42.510 -0.042 0.000 2.457 65 c HN 1.065 nan 8.230 nan 0.000 0.632 66 K N 1.507 121.902 120.400 -0.008 0.000 2.074 66 K HA -0.193 4.122 4.320 -0.009 0.000 0.209 66 K C 1.534 178.125 176.600 -0.014 0.000 1.048 66 K CA 2.148 58.434 56.287 -0.001 0.000 0.926 66 K CB -0.192 32.326 32.500 0.030 0.000 0.713 66 K HN 0.788 nan 8.250 nan 0.000 0.444 67 N N -0.587 118.095 118.700 -0.029 0.000 2.521 67 N HA -0.023 4.712 4.740 -0.009 0.000 0.188 67 N C 0.964 176.451 175.510 -0.037 0.000 1.146 67 N CA 1.128 54.154 53.050 -0.040 0.000 0.893 67 N CB 0.480 38.925 38.487 -0.069 0.000 0.975 67 N HN 0.284 nan 8.380 nan 0.000 0.451 68 G N -1.277 107.501 108.800 -0.036 0.000 2.217 68 G HA2 -0.279 3.676 3.960 -0.009 0.000 0.246 68 G HA3 -0.279 3.676 3.960 -0.009 0.000 0.246 68 G C -0.081 174.796 174.900 -0.039 0.000 0.990 68 G CA 0.026 45.105 45.100 -0.035 0.000 0.627 68 G HN 0.399 nan 8.290 nan 0.000 0.522 69 Q N 0.586 120.359 119.800 -0.045 0.000 2.454 69 Q HA 0.430 4.765 4.340 -0.009 0.000 0.247 69 Q C 1.422 177.389 176.000 -0.056 0.000 1.028 69 Q CA 1.199 56.976 55.803 -0.044 0.000 0.910 69 Q CB 0.837 29.549 28.738 -0.044 0.000 1.276 69 Q HN 0.673 nan 8.270 nan 0.000 0.489 70 T N -2.174 112.347 114.554 -0.054 0.000 3.228 70 T HA 0.092 4.436 4.350 -0.009 0.000 0.278 70 T C 0.401 175.031 174.700 -0.117 0.000 1.014 70 T CA -0.483 61.564 62.100 -0.087 0.000 0.904 70 T CB -0.191 68.636 68.868 -0.068 0.000 1.110 70 T HN 0.517 nan 8.240 nan 0.000 0.541 71 N N 0.430 119.086 118.700 -0.073 0.000 2.320 71 N HA 0.151 4.885 4.740 -0.009 0.000 0.237 71 N C -0.334 175.119 175.510 -0.095 0.000 1.129 71 N CA -0.432 52.613 53.050 -0.009 0.000 0.854 71 N CB -0.684 37.875 38.487 0.121 0.000 1.083 71 N HN 0.297 nan 8.380 nan 0.000 0.504 72 c N 0.513 118.940 118.600 -0.289 0.000 2.351 72 c HA 0.580 5.144 4.570 -0.009 0.000 0.359 72 c C -0.674 173.056 174.090 -0.599 0.000 1.193 72 c CA -0.322 55.855 56.329 -0.254 0.000 2.270 72 c CB -0.252 42.168 42.510 -0.151 0.000 2.369 72 c HN 0.426 nan 8.230 nan 0.000 0.553 73 Y N 0.699 120.932 120.300 -0.111 0.000 2.433 73 Y HA 0.407 4.951 4.550 -0.009 0.000 0.337 73 Y C -0.060 175.756 175.900 -0.141 0.000 1.026 73 Y CA -0.418 57.610 58.100 -0.120 0.000 1.037 73 Y CB 1.049 39.428 38.460 -0.135 0.000 1.245 73 Y HN 0.579 nan 8.280 nan 0.000 0.443 74 Q N 2.538 122.331 119.800 -0.012 0.000 2.257 74 Q HA 0.416 4.750 4.340 -0.009 0.000 0.255 74 Q C -0.380 175.596 176.000 -0.039 0.000 0.920 74 Q CA -0.694 55.089 55.803 -0.032 0.000 0.927 74 Q CB 1.331 30.045 28.738 -0.041 0.000 1.229 74 Q HN 0.839 nan 8.270 nan 0.000 0.433 75 S N 3.468 119.174 115.700 0.010 0.000 2.549 75 S HA 0.008 4.472 4.470 -0.009 0.000 0.286 75 S C 0.546 175.263 174.600 0.195 0.000 1.314 75 S CA -0.304 57.913 58.200 0.028 0.000 1.062 75 S CB 0.284 63.528 63.200 0.075 0.000 0.865 75 S HN 0.626 nan 8.310 nan 0.000 0.498 76 Y N 2.436 122.827 120.300 0.152 0.000 2.242 76 Y HA 0.038 4.582 4.550 -0.009 0.000 0.291 76 Y C 1.725 177.782 175.900 0.260 0.000 1.137 76 Y CA 0.320 58.517 58.100 0.160 0.000 1.181 76 Y CB -0.862 37.654 38.460 0.094 0.000 0.989 76 Y HN 0.589 nan 8.280 nan 0.000 0.527 77 S N -0.267 115.623 115.700 0.317 0.000 2.654 77 S HA 0.329 4.794 4.470 -0.009 0.000 0.283 77 S C 0.321 174.835 174.600 -0.143 0.000 1.180 77 S CA -0.663 57.609 58.200 0.120 0.000 1.021 77 S CB 1.194 64.444 63.200 0.082 0.000 1.018 77 S HN 0.331 nan 8.310 nan 0.000 0.532 78 T N 0.282 114.611 114.554 -0.376 0.000 2.898 78 T HA 0.553 4.897 4.350 -0.009 0.000 0.301 78 T C -0.200 174.415 174.700 -0.142 0.000 1.049 78 T CA -0.410 61.434 62.100 -0.427 0.000 1.095 78 T CB 0.001 68.663 68.868 -0.343 0.000 0.976 78 T HN 0.485 nan 8.240 nan 0.000 0.539 79 M N 1.694 121.245 119.600 -0.082 0.000 2.572 79 M HA 0.360 4.835 4.480 -0.009 0.000 0.299 79 M C 0.101 176.411 176.300 0.016 0.000 1.205 79 M CA -0.911 54.386 55.300 -0.004 0.000 0.876 79 M CB 2.625 35.245 32.600 0.033 0.000 1.728 79 M HN 0.774 nan 8.290 nan 0.000 0.458 80 S N 3.393 119.120 115.700 0.046 0.000 2.465 80 S HA 0.495 4.960 4.470 -0.009 0.000 0.280 80 S C -0.597 174.049 174.600 0.076 0.000 1.232 80 S CA -0.522 57.729 58.200 0.084 0.000 1.066 80 S CB -0.442 62.832 63.200 0.125 0.000 0.929 80 S HN 0.542 nan 8.310 nan 0.000 0.494 81 I N 1.931 122.532 120.570 0.053 0.000 3.042 81 I HA 0.728 4.893 4.170 -0.009 0.000 0.310 81 I C -0.794 175.326 176.117 0.005 0.000 1.117 81 I CA -0.805 60.462 61.300 -0.056 0.000 1.003 81 I CB 2.494 40.480 38.000 -0.024 0.000 1.228 81 I HN 0.325 nan 8.210 nan 0.000 0.443 82 T N 1.737 116.264 114.554 -0.045 0.000 2.840 82 T HA 0.348 4.693 4.350 -0.009 0.000 0.287 82 T C -1.113 173.628 174.700 0.069 0.000 0.991 82 T CA -0.401 61.740 62.100 0.067 0.000 0.964 82 T CB 1.034 69.978 68.868 0.127 0.000 0.954 82 T HN 0.501 nan 8.240 nan 0.000 0.438 83 D N 2.086 122.521 120.400 0.059 0.000 2.249 83 D HA 0.322 4.956 4.640 -0.009 0.000 0.246 83 D C -0.415 175.946 176.300 0.102 0.000 1.114 83 D CA -0.167 53.860 54.000 0.045 0.000 0.854 83 D CB 1.057 41.884 40.800 0.045 0.000 1.132 83 D HN 0.488 nan 8.370 nan 0.000 0.461 84 c N 3.343 121.996 118.600 0.089 0.000 2.298 84 c HA 0.539 5.104 4.570 -0.009 0.000 0.323 84 c C 0.538 174.739 174.090 0.186 0.000 1.284 84 c CA -0.794 55.618 56.329 0.139 0.000 1.577 84 c CB 0.186 42.722 42.510 0.043 0.000 2.249 84 c HN 0.495 nan 8.230 nan 0.000 0.497 85 R N 2.283 122.949 120.500 0.275 0.000 2.532 85 R HA 0.315 4.650 4.340 -0.009 0.000 0.297 85 R C -0.384 176.052 176.300 0.226 0.000 0.984 85 R CA -0.329 55.916 56.100 0.242 0.000 0.884 85 R CB 1.130 31.505 30.300 0.125 0.000 1.182 85 R HN 0.902 nan 8.270 nan 0.000 0.442 86 E N 2.241 122.497 120.200 0.094 0.000 2.481 86 E HA -0.042 4.303 4.350 -0.009 0.000 0.263 86 E C -0.292 176.234 176.600 -0.123 0.000 0.992 86 E CA 0.252 56.489 56.400 -0.271 0.000 0.938 86 E CB 0.717 30.254 29.700 -0.272 0.000 0.933 86 E HN 0.626 nan 8.360 nan 0.000 0.453 87 T N 1.106 115.569 114.554 -0.152 0.000 2.813 87 T HA 0.196 4.540 4.350 -0.009 0.000 0.297 87 T C 1.303 175.966 174.700 -0.062 0.000 1.036 87 T CA -0.331 61.727 62.100 -0.070 0.000 1.044 87 T CB 1.416 70.250 68.868 -0.056 0.000 0.993 87 T HN 0.531 nan 8.240 nan 0.000 0.535 88 G N 0.300 109.081 108.800 -0.032 0.000 2.470 88 G HA2 -0.135 3.819 3.960 -0.009 0.000 0.220 88 G HA3 -0.135 3.819 3.960 -0.009 0.000 0.220 88 G C 1.543 176.426 174.900 -0.028 0.000 1.121 88 G CA 0.712 45.798 45.100 -0.024 0.000 0.766 88 G HN 0.972 nan 8.290 nan 0.000 0.553 89 S N -0.683 114.998 115.700 -0.033 0.000 2.535 89 S HA 0.282 4.747 4.470 -0.009 0.000 0.214 89 S C 1.131 175.707 174.600 -0.041 0.000 0.980 89 S CA 0.380 58.563 58.200 -0.029 0.000 0.907 89 S CB 0.145 63.332 63.200 -0.022 0.000 0.790 89 S HN 0.212 nan 8.310 nan 0.000 0.510 90 S N 2.034 117.694 115.700 -0.068 0.000 2.546 90 S HA 0.240 4.705 4.470 -0.009 0.000 0.290 90 S C -0.371 174.198 174.600 -0.051 0.000 1.290 90 S CA -0.163 57.983 58.200 -0.090 0.000 1.069 90 S CB 0.165 63.253 63.200 -0.188 0.000 0.846 90 S HN 0.564 nan 8.310 nan 0.000 0.495 91 K N 4.433 124.817 120.400 -0.027 0.000 2.652 91 K HA 0.163 4.477 4.320 -0.009 0.000 0.249 91 K C -1.354 175.273 176.600 0.045 0.000 0.986 91 K CA -0.738 55.559 56.287 0.017 0.000 0.867 91 K CB 0.788 33.292 32.500 0.007 0.000 1.201 91 K HN 0.744 nan 8.250 nan 0.000 0.450 92 Y N 5.938 126.220 120.300 -0.029 0.000 2.811 92 Y HA -0.022 4.527 4.550 -0.001 0.000 0.334 92 Y C -1.370 174.525 175.900 -0.009 0.000 1.247 92 Y CA -0.410 57.683 58.100 -0.013 0.000 1.526 92 Y CB 0.845 39.302 38.460 -0.004 0.000 1.284 92 Y HN 0.560 nan 8.280 nan 0.000 0.586 93 P HA -0.009 nan 4.420 nan 0.000 0.249 93 P C -0.748 176.326 177.300 -0.378 0.000 1.229 93 P CA 0.619 63.122 63.100 -0.995 0.000 0.788 93 P CB 0.330 31.562 31.700 -0.780 0.000 1.072 94 N N 0.656 119.244 118.700 -0.187 0.000 3.229 94 N HA 0.101 4.835 4.740 -0.009 0.000 0.275 94 N C -0.182 175.299 175.510 -0.048 0.000 1.225 94 N CA -0.157 52.838 53.050 -0.092 0.000 1.119 94 N CB -0.148 38.296 38.487 -0.072 0.000 1.392 94 N HN 0.107 nan 8.380 nan 0.000 0.520 95 c N 1.104 119.697 118.600 -0.011 0.000 2.676 95 c HA 0.580 5.144 4.570 -0.009 0.000 0.416 95 c C 1.053 175.109 174.090 -0.057 0.000 1.299 95 c CA -0.545 55.771 56.329 -0.021 0.000 2.048 95 c CB -0.457 42.133 42.510 0.132 0.000 2.713 95 c HN 0.623 nan 8.230 nan 0.000 0.624 96 A N 2.507 125.176 122.820 -0.253 0.000 2.459 96 A HA 0.772 5.086 4.320 -0.009 0.000 0.296 96 A C -1.565 175.790 177.584 -0.382 0.000 1.039 96 A CA -0.391 51.550 52.037 -0.161 0.000 0.698 96 A CB 0.764 19.714 19.000 -0.085 0.000 1.261 96 A HN 0.782 nan 8.150 nan 0.000 0.405 97 Y N 1.382 121.703 120.300 0.036 0.000 2.462 97 Y HA 0.509 5.052 4.550 -0.011 0.000 0.346 97 Y C 0.237 176.168 175.900 0.052 0.000 0.976 97 Y CA -0.930 57.199 58.100 0.048 0.000 1.044 97 Y CB 2.017 40.515 38.460 0.063 0.000 1.230 97 Y HN 0.460 nan 8.280 nan 0.000 0.455 98 K N 1.936 122.455 120.400 0.198 0.000 2.201 98 K HA 0.381 4.696 4.320 -0.009 0.000 0.278 98 K C -0.658 176.046 176.600 0.173 0.000 1.027 98 K CA -0.322 56.053 56.287 0.146 0.000 0.909 98 K CB 1.301 33.857 32.500 0.094 0.000 1.062 98 K HN 0.629 nan 8.250 nan 0.000 0.465 99 T N 2.394 117.038 114.554 0.149 0.000 2.744 99 T HA 0.302 4.646 4.350 -0.009 0.000 0.291 99 T C -0.299 174.458 174.700 0.095 0.000 0.957 99 T CA -0.289 61.902 62.100 0.152 0.000 1.002 99 T CB 0.692 69.661 68.868 0.169 0.000 0.919 99 T HN 0.327 nan 8.240 nan 0.000 0.468 100 T N 3.701 118.306 114.554 0.085 0.000 2.847 100 T HA 0.345 4.689 4.350 -0.009 0.000 0.291 100 T C -0.375 174.346 174.700 0.036 0.000 0.998 100 T CA -0.745 61.386 62.100 0.053 0.000 0.967 100 T CB 1.625 70.525 68.868 0.055 0.000 0.954 100 T HN 0.440 nan 8.240 nan 0.000 0.441 101 Q N 2.390 122.196 119.800 0.011 0.000 2.293 101 Q HA 0.711 5.046 4.340 -0.009 0.000 0.251 101 Q C -0.803 175.207 176.000 0.016 0.000 0.930 101 Q CA -0.185 55.619 55.803 0.001 0.000 0.893 101 Q CB 0.795 29.514 28.738 -0.033 0.000 1.215 101 Q HN 0.904 nan 8.270 nan 0.000 0.425 102 A N 3.900 126.736 122.820 0.027 0.000 2.602 102 A HA 0.592 4.907 4.320 -0.009 0.000 0.290 102 A C -1.450 176.150 177.584 0.027 0.000 1.114 102 A CA -0.827 51.226 52.037 0.027 0.000 0.683 102 A CB 1.557 20.577 19.000 0.034 0.000 1.281 102 A HN 0.784 nan 8.150 nan 0.000 0.416 103 N N 0.920 119.630 118.700 0.016 0.000 2.569 103 N HA 0.416 5.150 4.740 -0.009 0.000 0.254 103 N C -1.377 174.122 175.510 -0.019 0.000 1.004 103 N CA -0.093 52.956 53.050 -0.002 0.000 0.904 103 N CB 0.941 39.421 38.487 -0.011 0.000 1.165 103 N HN 0.586 nan 8.380 nan 0.000 0.513 104 K N 0.997 121.385 120.400 -0.021 0.000 2.509 104 K HA 0.370 4.685 4.320 -0.009 0.000 0.266 104 K C -0.815 175.753 176.600 -0.054 0.000 0.987 104 K CA -0.805 55.475 56.287 -0.011 0.000 0.868 104 K CB 2.060 34.603 32.500 0.072 0.000 1.421 104 K HN 0.400 nan 8.250 nan 0.000 0.444 105 H N 1.603 120.701 119.070 0.046 0.000 2.652 105 H HA 0.197 4.748 4.556 -0.009 0.000 0.349 105 H C 0.164 175.501 175.328 0.016 0.000 1.099 105 H CA -0.007 56.062 56.048 0.035 0.000 1.417 105 H CB 0.703 30.482 29.762 0.028 0.000 1.457 105 H HN 0.477 nan 8.280 nan 0.000 0.568 106 I N 0.252 120.884 120.570 0.104 0.000 2.577 106 I HA 0.498 4.663 4.170 -0.009 0.000 0.305 106 I C -0.473 175.558 176.117 -0.142 0.000 0.986 106 I CA -0.867 60.415 61.300 -0.030 0.000 1.189 106 I CB 1.421 39.465 38.000 0.074 0.000 1.355 106 I HN 0.336 nan 8.210 nan 0.000 0.476 107 I N 6.001 126.351 120.570 -0.367 0.000 2.418 107 I HA 0.484 4.648 4.170 -0.009 0.000 0.287 107 I C -0.436 175.427 176.117 -0.422 0.000 1.008 107 I CA -0.915 60.206 61.300 -0.298 0.000 1.104 107 I CB 1.910 39.773 38.000 -0.229 0.000 1.264 107 I HN 0.563 nan 8.210 nan 0.000 0.438 108 V N 2.632 122.406 119.914 -0.232 0.000 2.914 108 V HA 0.919 5.034 4.120 -0.009 0.000 0.314 108 V C -0.061 175.987 176.094 -0.077 0.000 1.084 108 V CA -0.766 61.414 62.300 -0.200 0.000 0.963 108 V CB 1.732 33.423 31.823 -0.219 0.000 1.025 108 V HN 0.744 nan 8.190 nan 0.000 0.432 109 A N 1.873 124.678 122.820 -0.025 0.000 2.309 109 A HA 0.738 5.053 4.320 -0.009 0.000 0.298 109 A C -0.066 177.450 177.584 -0.113 0.000 1.165 109 A CA -0.293 51.746 52.037 0.004 0.000 0.821 109 A CB 0.338 19.379 19.000 0.070 0.000 1.102 109 A HN 1.166 nan 8.150 nan 0.000 0.500 110 c N 1.260 119.777 118.600 -0.139 0.000 2.456 110 c HA 0.876 5.441 4.570 -0.009 0.000 0.325 110 c C 0.124 173.938 174.090 -0.460 0.000 1.217 110 c CA -0.375 55.662 56.329 -0.486 0.000 1.687 110 c CB 0.806 42.742 42.510 -0.955 0.000 2.270 110 c HN 1.006 nan 8.230 nan 0.000 0.499 111 E N 0.339 120.293 120.200 -0.411 0.000 2.388 111 E HA 0.544 4.888 4.350 -0.009 0.000 0.280 111 E C -0.299 176.309 176.600 0.013 0.000 1.019 111 E CA 0.268 56.628 56.400 -0.066 0.000 0.806 111 E CB 2.056 31.750 29.700 -0.009 0.000 1.246 111 E HN 1.395 nan 8.360 nan 0.000 0.443 112 G N 2.185 111.079 108.800 0.157 0.000 2.710 112 G HA2 -0.207 3.748 3.960 -0.009 0.000 0.668 112 G HA3 -0.207 3.748 3.960 -0.009 0.000 0.668 112 G C -1.072 173.914 174.900 0.143 0.000 1.320 112 G CA -0.239 44.927 45.100 0.110 0.000 0.860 112 G HN 0.598 nan 8.290 nan 0.000 0.538 113 N N 1.043 119.791 118.700 0.080 0.000 2.531 113 N HA 0.530 5.264 4.740 -0.009 0.000 0.268 113 N C -1.855 173.680 175.510 0.041 0.000 1.023 113 N CA -1.156 51.932 53.050 0.064 0.000 0.896 113 N CB 1.316 39.827 38.487 0.039 0.000 1.233 113 N HN 0.672 nan 8.380 nan 0.000 0.512 114 P HA 0.005 nan 4.420 nan 0.000 0.269 114 P C -1.130 176.220 177.300 0.085 0.000 1.215 114 P CA -0.027 63.105 63.100 0.052 0.000 0.780 114 P CB 0.659 32.375 31.700 0.027 0.000 0.898 115 Y N 2.763 123.026 120.300 -0.061 0.000 2.613 115 Y HA 0.338 4.883 4.550 -0.009 0.000 0.354 115 Y C 0.134 175.962 175.900 -0.120 0.000 1.063 115 Y CA -0.352 57.697 58.100 -0.086 0.000 1.384 115 Y CB -0.298 38.102 38.460 -0.100 0.000 1.199 115 Y HN 0.244 nan 8.280 nan 0.000 0.517 116 V N 3.913 123.653 119.914 -0.291 0.000 3.102 116 V HA 0.749 4.863 4.120 -0.009 0.000 0.312 116 V C -2.969 172.874 176.094 -0.417 0.000 1.135 116 V CA -3.372 58.750 62.300 -0.297 0.000 1.022 116 V CB 2.026 33.757 31.823 -0.154 0.000 1.056 116 V HN 0.434 nan 8.190 nan 0.000 0.436 117 P HA 0.278 nan 4.420 nan 0.000 0.267 117 P C 0.450 177.365 177.300 -0.642 0.000 1.205 117 P CA 0.277 62.918 63.100 -0.765 0.000 0.765 117 P CB 0.966 31.814 31.700 -1.421 0.000 0.828 118 V N -0.386 119.321 119.914 -0.345 0.000 3.432 118 V HA 0.335 4.449 4.120 -0.009 0.000 0.298 118 V C 0.204 176.429 176.094 0.218 0.000 1.464 118 V CA 0.377 62.659 62.300 -0.031 0.000 1.046 118 V CB -0.604 31.213 31.823 -0.010 0.000 0.887 118 V HN 0.606 nan 8.190 nan 0.000 0.441 119 H N -0.386 118.732 119.070 0.080 0.000 3.086 119 H HA 0.393 4.943 4.556 -0.009 0.000 0.353 119 H C -2.383 173.099 175.328 0.257 0.000 1.134 119 H CA -0.528 55.655 56.048 0.225 0.000 1.248 119 H CB 2.466 32.278 29.762 0.083 0.000 1.878 119 H HN 0.198 nan 8.280 nan 0.000 0.527 120 F N 4.618 124.276 119.950 -0.486 0.000 2.371 120 F HA 0.152 4.674 4.527 -0.008 0.000 0.363 120 F C 0.633 175.969 175.800 -0.773 0.000 1.122 120 F CA -0.180 57.497 58.000 -0.538 0.000 1.129 120 F CB 0.890 39.276 39.000 -1.023 0.000 1.173 120 F HN 0.660 nan 8.300 nan 0.000 0.489 121 D N 3.562 123.532 120.400 -0.717 0.000 2.197 121 D HA 0.357 4.991 4.640 -0.009 0.000 0.212 121 D C -0.235 175.904 176.300 -0.269 0.000 0.963 121 D CA 1.245 55.052 54.000 -0.321 0.000 0.864 121 D CB 0.449 41.182 40.800 -0.112 0.000 1.009 121 D HN 0.590 nan 8.370 nan 0.000 0.479 122 A N -1.161 121.340 122.820 -0.532 0.000 2.567 122 A HA 0.548 4.863 4.320 -0.009 0.000 0.291 122 A C -1.288 176.119 177.584 -0.296 0.000 1.048 122 A CA -0.331 51.567 52.037 -0.232 0.000 0.661 122 A CB 0.719 19.657 19.000 -0.103 0.000 1.288 122 A HN 0.122 nan 8.150 nan 0.000 0.424 123 S N -0.200 115.521 115.700 0.035 0.000 2.503 123 S HA 0.863 5.328 4.470 -0.009 0.000 0.301 123 S C -0.005 174.634 174.600 0.066 0.000 1.087 123 S CA 0.045 58.295 58.200 0.082 0.000 1.042 123 S CB 1.085 64.411 63.200 0.210 0.000 1.043 123 S HN 2.212 nan 8.310 nan 0.000 0.489 124 V N 0.000 119.965 119.914 0.084 0.000 2.409 124 V HA 0.000 4.115 4.120 -0.009 0.000 0.244 124 V CA 0.000 62.351 62.300 0.085 0.000 1.235 124 V CB 0.000 31.842 31.823 0.031 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556