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 3gpt_1_M DATA FIRST_RESID -8 DATA SEQUENCE TQQPIVTGXT SVISMKYDNG VIIAADTLGS YGSLLRFNGV ERLIPVGDNT DATA SEQUENCE VVGISGDISD MQHIERLLKD LVTENAYLAA AXLEPSYIFE YLATVMYQRR DATA SEQUENCE MNPLWNAIIV AGVQGDQFLR YVNLLGVTYS SPTLATGFGA HMANPLLRKV DATA SEQUENCE XXPKTTVQVA EEAIVNAMRV LYYRDARSSR NFSLAIIDKN XGLTFKKNLQ DATA SEQUENCE VENMKWDFAK DIKGYGTQKI 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 -8 T HA 0.000 nan 4.350 nan 0.000 0.228 -8 T C 0.000 174.763 174.700 0.106 0.000 1.109 -8 T CA 0.000 62.170 62.100 0.117 0.000 1.349 -8 T CB 0.000 68.926 68.868 0.096 0.000 0.612 -7 Q N 1.348 121.247 119.800 0.166 0.000 2.975 -7 Q HA 0.780 5.120 4.340 -0.000 0.000 0.352 -7 Q C -1.764 174.089 176.000 -0.245 0.000 0.817 -7 Q CA -1.298 54.508 55.803 0.006 0.000 0.830 -7 Q CB 1.721 30.477 28.738 0.030 0.000 1.346 -7 Q HN 0.642 nan 8.270 nan 0.000 0.505 -6 Q N -0.455 119.086 119.800 -0.432 0.000 2.295 -6 Q HA 0.558 4.898 4.340 -0.000 0.000 0.268 -6 Q C -2.844 172.758 176.000 -0.663 0.000 1.010 -6 Q CA -2.048 53.313 55.803 -0.736 0.000 0.856 -6 Q CB 2.313 30.808 28.738 -0.406 0.000 1.349 -6 Q HN 0.425 nan 8.270 nan 0.000 0.412 -5 P HA 0.056 nan 4.420 nan 0.000 0.268 -5 P C -0.284 176.836 177.300 -0.299 0.000 1.205 -5 P CA -0.188 62.591 63.100 -0.534 0.000 0.771 -5 P CB 1.187 32.530 31.700 -0.595 0.000 0.858 -4 I N 1.917 122.394 120.570 -0.155 0.000 3.744 -4 I HA 0.067 4.237 4.170 -0.000 0.000 0.240 -4 I C 0.832 176.935 176.117 -0.023 0.000 1.096 -4 I CA 0.440 61.666 61.300 -0.123 0.000 1.558 -4 I CB -0.615 37.372 38.000 -0.022 0.000 1.531 -4 I HN 0.038 nan 8.210 nan 0.000 0.459 -3 V N 3.538 123.526 119.914 0.122 0.000 2.406 -3 V HA 0.360 4.480 4.120 -0.000 0.000 0.272 -3 V C 0.182 176.368 176.094 0.153 0.000 1.043 -3 V CA -0.160 62.275 62.300 0.226 0.000 0.915 -3 V CB 0.705 32.728 31.823 0.333 0.000 0.988 -3 V HN 0.597 nan 8.190 nan 0.000 0.466 -2 T N 2.006 116.649 114.554 0.148 0.000 2.907 -2 T HA 0.835 5.185 4.350 -0.000 0.000 0.292 -2 T C 0.047 174.840 174.700 0.154 0.000 1.043 -2 T CA -0.341 61.841 62.100 0.137 0.000 1.003 -2 T CB 2.052 70.986 68.868 0.110 0.000 1.084 -2 T HN 0.804 nan 8.240 nan 0.000 0.483 2 S N 0.241 116.050 115.700 0.182 0.000 2.542 2 S HA 0.342 4.812 4.470 -0.000 0.000 0.287 2 S C -0.378 174.298 174.600 0.125 0.000 1.315 2 S CA -0.135 58.162 58.200 0.162 0.000 1.037 2 S CB 0.195 63.492 63.200 0.162 0.000 0.822 2 S HN 0.636 nan 8.310 nan 0.000 0.513 3 V N 4.490 124.478 119.914 0.123 0.000 2.488 3 V HA 0.399 4.519 4.120 -0.000 0.000 0.293 3 V C -0.249 175.904 176.094 0.098 0.000 1.027 3 V CA -0.718 61.646 62.300 0.106 0.000 0.862 3 V CB 1.386 33.279 31.823 0.117 0.000 1.008 3 V HN 0.788 nan 8.190 nan 0.000 0.428 4 I N 3.206 123.815 120.570 0.066 0.000 2.648 4 I HA 1.018 5.188 4.170 -0.000 0.000 0.304 4 I C -0.253 175.895 176.117 0.052 0.000 1.009 4 I CA -0.441 60.891 61.300 0.054 0.000 1.114 4 I CB 1.936 39.952 38.000 0.026 0.000 1.293 4 I HN 0.721 nan 8.210 nan 0.000 0.449 5 S N 5.857 121.588 115.700 0.053 0.000 2.611 5 S HA 0.874 5.344 4.470 -0.000 0.000 0.268 5 S C -0.773 173.856 174.600 0.048 0.000 1.156 5 S CA -0.817 57.416 58.200 0.055 0.000 0.817 5 S CB 2.145 65.385 63.200 0.066 0.000 1.122 5 S HN 1.245 nan 8.310 nan 0.000 0.466 6 M N -0.488 119.147 119.600 0.058 0.000 2.895 6 M HA 0.600 5.080 4.480 -0.000 0.000 0.271 6 M C -2.477 173.867 176.300 0.073 0.000 1.174 6 M CA -0.902 54.430 55.300 0.053 0.000 0.816 6 M CB 1.821 34.455 32.600 0.057 0.000 1.647 6 M HN 0.819 nan 8.290 nan 0.000 0.506 7 K N 0.680 121.105 120.400 0.042 0.000 2.259 7 K HA 0.766 5.086 4.320 -0.000 0.000 0.249 7 K C -1.633 175.001 176.600 0.058 0.000 0.942 7 K CA -0.694 55.590 56.287 -0.004 0.000 0.816 7 K CB 1.755 34.203 32.500 -0.086 0.000 1.155 7 K HN 0.730 nan 8.250 nan 0.000 0.428 8 Y N -1.795 118.503 120.300 -0.003 0.000 2.833 8 Y HA 0.353 4.903 4.550 0.000 0.000 0.323 8 Y C -0.800 175.098 175.900 -0.002 0.000 1.220 8 Y CA -1.674 56.424 58.100 -0.003 0.000 1.174 8 Y CB -0.398 38.062 38.460 0.000 0.000 1.404 8 Y HN 0.685 nan 8.280 nan 0.000 0.607 9 D N 1.035 121.531 120.400 0.160 0.000 2.383 9 D HA -0.040 4.600 4.640 -0.000 0.000 0.275 9 D C 0.761 177.016 176.300 -0.074 0.000 1.344 9 D CA 0.378 54.403 54.000 0.042 0.000 0.984 9 D CB -0.373 40.492 40.800 0.107 0.000 1.104 9 D HN 0.746 nan 8.370 nan 0.000 0.524 10 N N 1.720 120.404 118.700 -0.026 0.000 1.894 10 N HA -0.310 4.430 4.740 -0.000 0.000 0.214 10 N C 0.551 176.051 175.510 -0.016 0.000 1.218 10 N CA 2.150 55.192 53.050 -0.014 0.000 0.917 10 N CB -0.909 37.574 38.487 -0.007 0.000 1.324 10 N HN 0.600 nan 8.380 nan 0.000 0.697 11 G N -1.632 106.494 108.800 -1.124 0.000 3.247 11 G HA2 0.690 4.650 3.960 -0.000 0.000 0.199 11 G HA3 0.690 4.650 3.960 -0.000 0.000 0.199 11 G C -0.933 173.475 174.900 -0.819 0.000 1.172 11 G CA -0.068 44.559 45.100 -0.789 0.000 0.844 11 G HN 0.855 nan 8.290 nan 0.000 0.619 12 V N -2.082 117.676 119.914 -0.261 0.000 3.007 12 V HA 0.668 4.788 4.120 -0.000 0.000 0.311 12 V C 0.092 176.316 176.094 0.217 0.000 1.120 12 V CA -0.821 61.480 62.300 0.001 0.000 0.980 12 V CB 1.843 33.666 31.823 0.001 0.000 1.033 12 V HN 0.701 nan 8.190 nan 0.000 0.429 13 I N 0.929 121.622 120.570 0.206 0.000 4.197 13 I HA 0.411 4.581 4.170 -0.000 0.000 0.307 13 I C -0.202 175.966 176.117 0.086 0.000 1.236 13 I CA 0.644 62.034 61.300 0.149 0.000 1.321 13 I CB 1.119 39.196 38.000 0.128 0.000 1.309 13 I HN 0.430 nan 8.210 nan 0.000 0.450 14 I N 1.082 121.654 120.570 0.004 0.000 2.802 14 I HA 0.709 4.879 4.170 -0.000 0.000 0.298 14 I C -0.399 175.731 176.117 0.021 0.000 1.176 14 I CA -0.652 60.653 61.300 0.008 0.000 1.025 14 I CB 1.762 39.750 38.000 -0.020 0.000 1.243 14 I HN 0.186 nan 8.210 nan 0.000 0.424 15 A N 3.415 126.257 122.820 0.038 0.000 2.593 15 A HA 0.653 4.973 4.320 -0.000 0.000 0.445 15 A C -1.797 175.830 177.584 0.072 0.000 0.678 15 A CA -0.183 51.892 52.037 0.065 0.000 0.490 15 A CB -0.390 18.669 19.000 0.098 0.000 2.267 15 A HN 2.065 nan 8.150 nan 0.000 0.428 16 A N 0.846 123.739 122.820 0.122 0.000 2.555 16 A HA 0.659 4.979 4.320 -0.000 0.000 0.297 16 A C -0.736 176.956 177.584 0.180 0.000 1.060 16 A CA 0.215 52.323 52.037 0.118 0.000 0.710 16 A CB 0.956 20.025 19.000 0.114 0.000 1.282 16 A HN 2.132 nan 8.150 nan 0.000 0.399 17 D N 2.667 123.159 120.400 0.154 0.000 2.736 17 D HA 0.292 4.932 4.640 -0.000 0.000 0.228 17 D C 1.150 177.552 176.300 0.170 0.000 1.077 17 D CA 1.073 55.191 54.000 0.197 0.000 1.096 17 D CB -1.050 39.832 40.800 0.137 0.000 1.138 17 D HN 1.603 nan 8.370 nan 0.000 0.461 18 T N -1.562 113.022 114.554 0.050 0.000 13.889 18 T HA -0.401 3.949 4.350 -0.000 0.000 0.419 18 T C 0.498 175.226 174.700 0.046 0.000 1.441 18 T CA 0.694 62.822 62.100 0.047 0.000 2.341 18 T CB -1.722 67.178 68.868 0.053 0.000 2.774 18 T HN 0.621 nan 8.240 nan 0.000 0.402 19 L N 3.845 125.154 121.223 0.143 0.000 2.832 19 L HA 0.363 4.703 4.340 -0.000 0.000 0.334 19 L C 0.881 177.857 176.870 0.178 0.000 1.254 19 L CA 1.498 56.429 54.840 0.153 0.000 0.844 19 L CB -0.482 41.659 42.059 0.137 0.000 1.090 19 L HN 1.360 nan 8.230 nan 0.000 0.550 20 G N 4.054 112.987 108.800 0.223 0.000 2.938 20 G HA2 0.536 4.496 3.960 -0.000 0.000 0.308 20 G HA3 0.536 4.496 3.960 -0.000 0.000 0.308 20 G C -0.658 174.388 174.900 0.244 0.000 1.422 20 G CA -0.243 45.027 45.100 0.283 0.000 1.071 20 G HN 0.784 nan 8.290 nan 0.000 0.530 21 S N 0.623 116.432 115.700 0.181 0.000 2.617 21 S HA 0.389 4.859 4.470 -0.000 0.000 0.269 21 S C -0.916 173.793 174.600 0.182 0.000 1.292 21 S CA -0.241 58.042 58.200 0.137 0.000 1.010 21 S CB 1.262 64.528 63.200 0.110 0.000 0.944 21 S HN 0.578 nan 8.310 nan 0.000 0.536 22 Y N 1.391 121.683 120.300 -0.015 0.000 2.705 22 Y HA 0.473 5.023 4.550 -0.000 0.000 0.355 22 Y C 0.681 176.570 175.900 -0.019 0.000 1.039 22 Y CA 0.546 58.635 58.100 -0.019 0.000 1.233 22 Y CB -0.331 38.084 38.460 -0.075 0.000 1.103 22 Y HN 1.008 nan 8.280 nan 0.000 0.624 23 G N 1.892 110.624 108.800 -0.113 0.000 2.531 23 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.274 23 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.274 23 G C 1.031 175.930 174.900 -0.001 0.000 1.159 23 G CA 0.422 45.464 45.100 -0.096 0.000 0.969 23 G HN 1.131 nan 8.290 nan 0.000 0.554 24 S N -0.259 115.447 115.700 0.010 0.000 2.603 24 S HA 0.446 4.916 4.470 -0.000 0.000 0.220 24 S C 0.853 175.477 174.600 0.039 0.000 0.967 24 S CA 1.188 59.404 58.200 0.027 0.000 0.920 24 S CB 0.290 63.501 63.200 0.019 0.000 0.773 24 S HN 1.480 nan 8.310 nan 0.000 0.529 25 L N 2.346 123.607 121.223 0.063 0.000 2.265 25 L HA 0.469 4.809 4.340 -0.000 0.000 0.288 25 L C -0.360 176.527 176.870 0.029 0.000 1.058 25 L CA -0.580 54.290 54.840 0.050 0.000 0.809 25 L CB 0.598 42.706 42.059 0.083 0.000 1.179 25 L HN 0.232 nan 8.230 nan 0.000 0.429 26 L N 6.460 127.685 121.223 0.003 0.000 2.423 26 L HA 0.304 4.644 4.340 -0.000 0.000 0.249 26 L C 1.587 178.414 176.870 -0.072 0.000 1.276 26 L CA -0.076 54.766 54.840 0.004 0.000 1.199 26 L CB -0.497 41.581 42.059 0.032 0.000 1.407 26 L HN 0.786 nan 8.230 nan 0.000 0.410 27 R N 1.580 121.971 120.500 -0.182 0.000 2.070 27 R HA -0.031 4.309 4.340 -0.000 0.000 0.233 27 R C -0.093 175.852 176.300 -0.592 0.000 1.137 27 R CA 1.366 57.163 56.100 -0.506 0.000 0.945 27 R CB 0.230 30.001 30.300 -0.882 0.000 0.845 27 R HN 0.228 nan 8.270 nan 0.000 0.430 28 F N -0.663 119.314 119.950 0.044 0.000 2.482 28 F HA 0.324 4.851 4.527 0.000 0.000 0.331 28 F C 0.300 176.129 175.800 0.048 0.000 1.115 28 F CA -0.954 57.068 58.000 0.038 0.000 0.955 28 F CB 1.917 40.941 39.000 0.040 0.000 1.136 28 F HN -0.097 nan 8.300 nan 0.000 0.452 29 N N 0.394 119.228 118.700 0.222 0.000 2.184 29 N HA 0.156 4.896 4.740 -0.000 0.000 0.206 29 N C 1.185 176.767 175.510 0.120 0.000 1.151 29 N CA 0.052 53.188 53.050 0.143 0.000 0.878 29 N CB 0.843 39.387 38.487 0.094 0.000 1.014 29 N HN 0.792 nan 8.380 nan 0.000 0.512 30 G N 0.359 109.232 108.800 0.122 0.000 3.959 30 G HA2 0.242 4.202 3.960 -0.000 0.000 0.298 30 G HA3 0.242 4.202 3.960 -0.000 0.000 0.298 30 G C -0.368 174.576 174.900 0.073 0.000 1.211 30 G CA -0.153 44.995 45.100 0.080 0.000 1.001 30 G HN -0.026 nan 8.290 nan 0.000 0.561 31 V N 0.912 120.886 119.914 0.099 0.000 2.432 31 V HA 0.257 4.377 4.120 -0.000 0.000 0.271 31 V C -0.063 176.092 176.094 0.102 0.000 1.046 31 V CA -0.709 61.645 62.300 0.090 0.000 0.945 31 V CB 1.310 33.204 31.823 0.118 0.000 0.992 31 V HN 0.349 nan 8.190 nan 0.000 0.471 32 E N 4.745 125.000 120.200 0.092 0.000 2.115 32 E HA 0.330 4.680 4.350 -0.000 0.000 0.282 32 E C 0.537 177.216 176.600 0.131 0.000 0.987 32 E CA -0.162 56.316 56.400 0.130 0.000 0.797 32 E CB 0.768 30.539 29.700 0.118 0.000 1.086 32 E HN 0.500 nan 8.360 nan 0.000 0.397 33 R N 3.855 124.446 120.500 0.151 0.000 2.432 33 R HA 0.301 4.641 4.340 -0.000 0.000 0.260 33 R C -0.136 176.253 176.300 0.148 0.000 0.935 33 R CA -0.148 56.034 56.100 0.136 0.000 1.080 33 R CB 0.335 30.712 30.300 0.128 0.000 1.155 33 R HN 0.375 nan 8.270 nan 0.000 0.531 34 L N 2.263 123.608 121.223 0.203 0.000 2.298 34 L HA 0.430 4.770 4.340 -0.000 0.000 0.284 34 L C -0.632 176.413 176.870 0.292 0.000 1.013 34 L CA -0.830 54.146 54.840 0.226 0.000 0.824 34 L CB 1.648 43.817 42.059 0.183 0.000 1.221 34 L HN -0.087 nan 8.230 nan 0.000 0.418 35 I N 4.958 125.648 120.570 0.201 0.000 2.328 35 I HA 0.373 4.543 4.170 -0.000 0.000 0.287 35 I C -2.319 173.889 176.117 0.150 0.000 1.012 35 I CA -2.810 58.580 61.300 0.150 0.000 1.195 35 I CB 1.023 39.078 38.000 0.091 0.000 1.350 35 I HN 0.224 nan 8.210 nan 0.000 0.464 36 P HA 0.298 nan 4.420 nan 0.000 0.285 36 P C -0.585 176.746 177.300 0.052 0.000 1.259 36 P CA -0.329 62.847 63.100 0.126 0.000 0.794 36 P CB 1.249 33.020 31.700 0.117 0.000 0.940 37 V N 3.427 123.367 119.914 0.042 0.000 2.380 37 V HA 0.622 4.742 4.120 -0.000 0.000 0.286 37 V C 0.838 176.931 176.094 -0.003 0.000 1.015 37 V CA 0.337 62.643 62.300 0.009 0.000 0.834 37 V CB 0.333 32.161 31.823 0.007 0.000 1.009 37 V HN 1.001 nan 8.190 nan 0.000 0.428 38 G N 5.495 114.288 108.800 -0.012 0.000 2.509 38 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.259 38 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.259 38 G C -0.001 174.899 174.900 0.000 0.000 1.169 38 G CA 0.575 45.666 45.100 -0.015 0.000 0.953 38 G HN 1.148 nan 8.290 nan 0.000 0.563 39 D N -0.572 119.828 120.400 -0.000 0.000 2.620 39 D HA 0.216 4.856 4.640 -0.000 0.000 0.260 39 D C 0.679 176.987 176.300 0.013 0.000 1.367 39 D CA 0.576 54.585 54.000 0.015 0.000 0.805 39 D CB -1.083 39.724 40.800 0.011 0.000 1.096 39 D HN 0.873 nan 8.370 nan 0.000 0.488 40 N N -1.209 117.491 118.700 -0.001 0.000 2.082 40 N HA 0.080 4.820 4.740 -0.000 0.000 0.228 40 N C -0.643 174.860 175.510 -0.012 0.000 1.341 40 N CA -0.428 52.614 53.050 -0.013 0.000 0.873 40 N CB 0.945 39.403 38.487 -0.048 0.000 1.137 40 N HN -0.124 nan 8.380 nan 0.000 0.505 41 T N 0.851 115.409 114.554 0.006 0.000 2.933 41 T HA 0.452 4.802 4.350 -0.000 0.000 0.305 41 T C -1.217 173.523 174.700 0.067 0.000 1.092 41 T CA -0.466 61.645 62.100 0.020 0.000 1.008 41 T CB 2.957 71.813 68.868 -0.020 0.000 1.102 41 T HN -0.101 nan 8.240 nan 0.000 0.469 42 V N 2.572 122.540 119.914 0.091 0.000 2.623 42 V HA 0.515 4.635 4.120 -0.000 0.000 0.304 42 V C -0.665 175.501 176.094 0.120 0.000 1.054 42 V CA -0.781 61.592 62.300 0.121 0.000 0.882 42 V CB 2.124 34.021 31.823 0.123 0.000 1.002 42 V HN 0.760 nan 8.190 nan 0.000 0.424 43 V N 3.754 123.742 119.914 0.123 0.000 2.347 43 V HA 0.678 4.798 4.120 -0.000 0.000 0.280 43 V C 0.750 176.912 176.094 0.114 0.000 1.021 43 V CA -0.297 62.074 62.300 0.118 0.000 0.847 43 V CB 1.587 33.471 31.823 0.102 0.000 0.990 43 V HN 0.957 nan 8.190 nan 0.000 0.444 44 G N 5.437 114.302 108.800 0.108 0.000 2.322 44 G HA2 0.722 4.682 3.960 -0.000 0.000 0.309 44 G HA3 0.722 4.682 3.960 -0.000 0.000 0.309 44 G C -0.776 174.177 174.900 0.087 0.000 1.121 44 G CA -0.397 44.763 45.100 0.101 0.000 0.886 44 G HN 0.617 nan 8.290 nan 0.000 0.447 45 I N 1.852 122.475 120.570 0.090 0.000 2.465 45 I HA 0.419 4.589 4.170 -0.000 0.000 0.291 45 I C 0.217 176.391 176.117 0.096 0.000 1.014 45 I CA -0.703 60.644 61.300 0.077 0.000 1.093 45 I CB 2.378 40.423 38.000 0.074 0.000 1.267 45 I HN 0.580 nan 8.210 nan 0.000 0.431 46 S N 3.566 119.323 115.700 0.095 0.000 2.638 46 S HA 1.012 5.482 4.470 -0.000 0.000 0.302 46 S C -0.058 174.624 174.600 0.136 0.000 1.096 46 S CA -0.123 58.151 58.200 0.125 0.000 0.953 46 S CB 2.249 65.532 63.200 0.140 0.000 1.107 46 S HN 1.303 nan 8.310 nan 0.000 0.503 47 G N 0.915 109.816 108.800 0.169 0.000 2.428 47 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.202 47 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.202 47 G C -0.889 174.124 174.900 0.189 0.000 1.247 47 G CA -0.204 45.027 45.100 0.218 0.000 1.020 47 G HN 1.123 nan 8.290 nan 0.000 0.529 48 D N 0.514 121.042 120.400 0.213 0.000 2.472 48 D HA 0.264 4.904 4.640 -0.000 0.000 0.248 48 D C 1.968 178.344 176.300 0.128 0.000 1.174 48 D CA 0.045 54.130 54.000 0.142 0.000 0.883 48 D CB 0.223 41.109 40.800 0.144 0.000 1.149 48 D HN 0.385 nan 8.370 nan 0.000 0.488 49 I N 2.737 123.377 120.570 0.116 0.000 2.439 49 I HA -0.192 3.978 4.170 -0.000 0.000 0.251 49 I C 2.280 178.448 176.117 0.085 0.000 1.139 49 I CA 0.798 62.161 61.300 0.104 0.000 1.438 49 I CB -1.048 37.019 38.000 0.111 0.000 1.085 49 I HN 0.520 nan 8.210 nan 0.000 0.427 50 S N 0.500 116.249 115.700 0.081 0.000 2.383 50 S HA -0.179 4.291 4.470 -0.000 0.000 0.227 50 S C 1.539 176.195 174.600 0.094 0.000 1.026 50 S CA 1.190 59.432 58.200 0.070 0.000 0.981 50 S CB -0.327 62.907 63.200 0.056 0.000 0.818 50 S HN 0.338 nan 8.310 nan 0.000 0.472 51 D N 1.102 121.563 120.400 0.103 0.000 2.183 51 D HA 0.016 4.656 4.640 -0.000 0.000 0.203 51 D C 1.828 178.219 176.300 0.152 0.000 0.969 51 D CA 0.961 55.038 54.000 0.128 0.000 0.842 51 D CB -0.366 40.507 40.800 0.122 0.000 0.957 51 D HN 0.475 nan 8.370 nan 0.000 0.484 52 M N 0.374 120.044 119.600 0.117 0.000 2.117 52 M HA -0.211 4.269 4.480 -0.000 0.000 0.262 52 M C 1.858 178.209 176.300 0.085 0.000 1.065 52 M CA 1.480 56.838 55.300 0.097 0.000 1.114 52 M CB 0.037 32.690 32.600 0.089 0.000 1.361 52 M HN -0.095 nan 8.290 nan 0.000 0.408 53 Q N -1.291 118.559 119.800 0.082 0.000 2.170 53 Q HA -0.264 4.076 4.340 -0.000 0.000 0.203 53 Q C 1.907 177.949 176.000 0.069 0.000 0.976 53 Q CA 1.931 57.770 55.803 0.059 0.000 0.858 53 Q CB -0.456 28.309 28.738 0.045 0.000 0.907 53 Q HN 0.703 nan 8.270 nan 0.000 0.433 54 H N 0.685 119.771 119.070 0.025 0.000 2.357 54 H HA -0.033 4.523 4.556 -0.000 0.000 0.301 54 H C 1.769 177.115 175.328 0.031 0.000 1.082 54 H CA 1.480 57.544 56.048 0.026 0.000 1.342 54 H CB -0.034 29.744 29.762 0.026 0.000 1.389 54 H HN 0.131 nan 8.280 nan 0.000 0.511 55 I N 0.302 120.879 120.570 0.012 0.000 2.394 55 I HA -0.199 3.971 4.170 -0.000 0.000 0.251 55 I C 2.346 178.439 176.117 -0.040 0.000 1.136 55 I CA 1.293 62.577 61.300 -0.026 0.000 1.425 55 I CB -0.282 37.745 38.000 0.044 0.000 1.079 55 I HN 0.439 nan 8.210 nan 0.000 0.425 56 E N 0.674 120.862 120.200 -0.019 0.000 2.058 56 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 56 E C 2.334 178.906 176.600 -0.046 0.000 0.997 56 E CA 1.197 57.588 56.400 -0.015 0.000 0.801 56 E CB -0.067 29.632 29.700 -0.002 0.000 0.746 56 E HN 0.319 nan 8.360 nan 0.000 0.450 57 R N 0.551 121.001 120.500 -0.083 0.000 2.081 57 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 57 R C 2.429 178.662 176.300 -0.112 0.000 1.131 57 R CA 0.914 56.956 56.100 -0.097 0.000 0.960 57 R CB -0.148 30.085 30.300 -0.112 0.000 0.856 57 R HN 0.171 nan 8.270 nan 0.000 0.436 58 L N 0.509 121.638 121.223 -0.157 0.000 2.046 58 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 58 L C 2.413 179.277 176.870 -0.009 0.000 1.077 58 L CA 1.222 56.025 54.840 -0.063 0.000 0.747 58 L CB -0.414 41.642 42.059 -0.005 0.000 0.896 58 L HN 0.292 nan 8.230 nan 0.000 0.432 59 L N -0.399 120.822 121.223 -0.004 0.000 2.046 59 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 59 L C 2.638 179.473 176.870 -0.058 0.000 1.077 59 L CA 1.397 56.230 54.840 -0.012 0.000 0.747 59 L CB -0.441 41.625 42.059 0.011 0.000 0.896 59 L HN 0.216 nan 8.230 nan 0.000 0.432 60 K N -0.070 120.295 120.400 -0.058 0.000 2.097 60 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 60 K C 1.655 178.196 176.600 -0.098 0.000 1.049 60 K CA 1.634 57.879 56.287 -0.070 0.000 0.933 60 K CB -0.162 32.303 32.500 -0.058 0.000 0.717 60 K HN 0.244 nan 8.250 nan 0.000 0.442 61 D N 0.995 121.335 120.400 -0.100 0.000 2.144 61 D HA -0.125 4.515 4.640 -0.000 0.000 0.200 61 D C 1.771 177.963 176.300 -0.179 0.000 0.978 61 D CA 0.674 54.600 54.000 -0.124 0.000 0.833 61 D CB -0.082 40.665 40.800 -0.088 0.000 0.961 61 D HN 0.062 nan 8.370 nan 0.000 0.470 62 L N 0.230 121.336 121.223 -0.195 0.000 2.012 62 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 62 L C 2.237 178.982 176.870 -0.208 0.000 1.073 62 L CA 0.925 55.610 54.840 -0.257 0.000 0.748 62 L CB -0.167 41.714 42.059 -0.297 0.000 0.891 62 L HN -0.002 nan 8.230 nan 0.000 0.431 63 V N -0.640 119.176 119.914 -0.163 0.000 2.287 63 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 63 V C 2.517 178.490 176.094 -0.200 0.000 1.053 63 V CA 2.395 64.609 62.300 -0.144 0.000 1.027 63 V CB -0.800 30.960 31.823 -0.104 0.000 0.646 63 V HN 0.506 nan 8.190 nan 0.000 0.447 64 T N -0.657 113.752 114.554 -0.242 0.000 2.652 64 T HA -0.259 4.091 4.350 -0.000 0.000 0.267 64 T C 1.919 176.198 174.700 -0.701 0.000 1.039 64 T CA 1.990 63.867 62.100 -0.372 0.000 1.153 64 T CB -0.235 68.445 68.868 -0.314 0.000 0.863 64 T HN 0.489 nan 8.240 nan 0.000 0.428 65 E N 1.107 120.949 120.200 -0.597 0.000 2.058 65 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 65 E C 2.068 178.454 176.600 -0.356 0.000 0.997 65 E CA 1.203 57.251 56.400 -0.587 0.000 0.801 65 E CB -0.329 29.213 29.700 -0.263 0.000 0.746 65 E HN 0.416 nan 8.360 nan 0.000 0.450 66 N N -0.535 118.021 118.700 -0.241 0.000 2.272 66 N HA -0.156 4.584 4.740 -0.000 0.000 0.185 66 N C 1.315 176.769 175.510 -0.094 0.000 1.014 66 N CA 1.343 54.314 53.050 -0.132 0.000 0.870 66 N CB -0.149 38.276 38.487 -0.103 0.000 0.975 66 N HN 0.219 nan 8.380 nan 0.000 0.433 67 A N -0.913 121.817 122.820 -0.150 0.000 2.067 67 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 67 A C 0.604 178.227 177.584 0.065 0.000 1.156 67 A CA 0.305 52.305 52.037 -0.061 0.000 0.683 67 A CB -0.669 18.281 19.000 -0.084 0.000 0.808 67 A HN 0.388 nan 8.150 nan 0.000 0.455 68 Y N 0.940 121.224 120.300 -0.026 0.000 2.711 68 Y HA 0.038 4.588 4.550 0.000 0.000 0.359 68 Y C 1.040 176.927 175.900 -0.021 0.000 1.199 68 Y CA -0.755 57.331 58.100 -0.023 0.000 1.275 68 Y CB -1.798 36.647 38.460 -0.026 0.000 1.235 68 Y HN 0.274 nan 8.280 nan 0.000 0.472 69 L N -0.939 120.291 121.223 0.012 0.000 4.571 69 L HA -0.328 4.012 4.340 -0.000 0.000 0.543 69 L C 1.065 177.942 176.870 0.012 0.000 0.906 69 L CA 0.599 55.446 54.840 0.012 0.000 0.931 69 L CB -1.581 40.486 42.059 0.014 0.000 1.866 69 L HN 0.374 nan 8.230 nan 0.000 1.040 70 A N -0.284 122.542 122.820 0.009 0.000 2.526 70 A HA 0.426 4.746 4.320 -0.000 0.000 0.287 70 A C 0.968 178.552 177.584 -0.000 0.000 1.232 70 A CA 1.074 53.113 52.037 0.003 0.000 0.900 70 A CB -0.024 18.974 19.000 -0.004 0.000 1.077 70 A HN 0.645 nan 8.150 nan 0.000 0.535 71 A N 2.466 125.318 122.820 0.054 0.000 1.766 71 A HA 0.644 4.964 4.320 -0.000 0.000 0.172 71 A C 1.292 178.917 177.584 0.068 0.000 1.489 71 A CA 0.905 52.962 52.037 0.033 0.000 1.662 71 A CB -1.109 17.892 19.000 0.001 0.000 1.591 71 A HN 2.300 nan 8.150 nan 0.000 0.804 75 E N 2.960 122.892 120.200 -0.447 0.000 2.319 75 E HA 0.283 4.633 4.350 -0.000 0.000 0.268 75 E C -1.835 174.432 176.600 -0.554 0.000 1.050 75 E CA -1.757 54.209 56.400 -0.723 0.000 0.878 75 E CB 1.621 30.454 29.700 -1.446 0.000 1.066 75 E HN 0.255 nan 8.360 nan 0.000 0.406 76 P HA -0.164 nan 4.420 nan 0.000 0.216 76 P C 1.359 178.153 177.300 -0.843 0.000 1.150 76 P CA 1.630 64.404 63.100 -0.543 0.000 0.837 76 P CB 0.224 31.611 31.700 -0.521 0.000 0.786 77 S N -2.293 112.826 115.700 -0.968 0.000 2.423 77 S HA -0.187 4.283 4.470 -0.000 0.000 0.231 77 S C 1.755 176.318 174.600 -0.061 0.000 1.014 77 S CA 0.973 58.764 58.200 -0.681 0.000 0.965 77 S CB -1.529 61.504 63.200 -0.277 0.000 0.785 77 S HN 0.052 nan 8.310 nan 0.000 0.495 78 Y N 1.969 122.197 120.300 -0.119 0.000 2.220 78 Y HA 0.244 4.794 4.550 0.000 0.000 0.291 78 Y C 2.395 178.307 175.900 0.020 0.000 1.129 78 Y CA -0.589 57.496 58.100 -0.025 0.000 1.161 78 Y CB -1.002 37.428 38.460 -0.051 0.000 0.997 78 Y HN 0.247 nan 8.280 nan 0.000 0.522 79 I N -1.036 119.610 120.570 0.127 0.000 2.208 79 I HA -0.340 3.830 4.170 -0.000 0.000 0.245 79 I C 2.349 178.575 176.117 0.181 0.000 1.097 79 I CA 1.842 63.217 61.300 0.125 0.000 1.363 79 I CB -0.653 37.373 38.000 0.043 0.000 1.051 79 I HN 0.142 nan 8.210 nan 0.000 0.413 80 F N 2.204 122.169 119.950 0.024 0.000 2.113 80 F HA -0.218 4.309 4.527 -0.000 0.000 0.297 80 F C 2.476 178.349 175.800 0.122 0.000 1.103 80 F CA 1.802 59.862 58.000 0.100 0.000 1.248 80 F CB -0.166 38.966 39.000 0.220 0.000 0.999 80 F HN -0.081 nan 8.300 nan 0.000 0.475 81 E N -0.431 119.917 120.200 0.246 0.000 2.118 81 E HA -0.285 4.065 4.350 -0.000 0.000 0.195 81 E C 2.001 178.612 176.600 0.017 0.000 0.992 81 E CA 1.737 58.217 56.400 0.132 0.000 0.804 81 E CB -0.777 29.060 29.700 0.229 0.000 0.741 81 E HN 0.633 nan 8.360 nan 0.000 0.458 82 Y N 0.483 120.755 120.300 -0.046 0.000 2.114 82 Y HA -0.153 4.397 4.550 -0.000 0.000 0.284 82 Y C 1.847 177.681 175.900 -0.110 0.000 1.143 82 Y CA 1.844 59.910 58.100 -0.056 0.000 1.135 82 Y CB -0.466 37.977 38.460 -0.027 0.000 0.980 82 Y HN 0.029 nan 8.280 nan 0.000 0.499 83 L N -0.045 121.017 121.223 -0.269 0.000 2.042 83 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 83 L C 2.798 179.417 176.870 -0.419 0.000 1.076 83 L CA 1.252 55.857 54.840 -0.392 0.000 0.749 83 L CB -1.167 40.750 42.059 -0.237 0.000 0.893 83 L HN 0.368 nan 8.230 nan 0.000 0.432 84 A N -0.375 122.126 122.820 -0.532 0.000 1.940 84 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 84 A C 2.368 179.816 177.584 -0.227 0.000 1.176 84 A CA 2.384 54.145 52.037 -0.461 0.000 0.631 84 A CB -0.868 17.776 19.000 -0.593 0.000 0.814 84 A HN 0.397 nan 8.150 nan 0.000 0.446 85 T N -0.518 113.912 114.554 -0.206 0.000 2.737 85 T HA -0.099 4.251 4.350 -0.000 0.000 0.265 85 T C 1.888 176.515 174.700 -0.122 0.000 1.038 85 T CA 1.546 63.582 62.100 -0.107 0.000 1.144 85 T CB -0.375 68.444 68.868 -0.081 0.000 0.866 85 T HN 0.158 nan 8.240 nan 0.000 0.434 86 V N 1.811 121.565 119.914 -0.266 0.000 2.343 86 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 86 V C 2.596 178.604 176.094 -0.143 0.000 1.051 86 V CA 1.307 63.465 62.300 -0.236 0.000 1.036 86 V CB -0.546 31.052 31.823 -0.375 0.000 0.654 86 V HN 0.423 nan 8.190 nan 0.000 0.451 87 M N -1.052 118.457 119.600 -0.150 0.000 2.080 87 M HA -0.204 4.276 4.480 -0.000 0.000 0.260 87 M C 2.224 178.499 176.300 -0.042 0.000 1.068 87 M CA 1.919 57.156 55.300 -0.106 0.000 1.109 87 M CB -1.327 31.192 32.600 -0.134 0.000 1.342 87 M HN 0.487 nan 8.290 nan 0.000 0.405 88 Y N 0.984 121.206 120.300 -0.130 0.000 2.242 88 Y HA -0.217 4.333 4.550 -0.000 0.000 0.291 88 Y C 2.486 178.341 175.900 -0.075 0.000 1.137 88 Y CA 1.546 59.591 58.100 -0.091 0.000 1.181 88 Y CB 0.010 38.425 38.460 -0.074 0.000 0.989 88 Y HN 0.330 nan 8.280 nan 0.000 0.527 89 Q N -0.416 119.340 119.800 -0.073 0.000 2.079 89 Q HA -0.181 4.159 4.340 -0.000 0.000 0.200 89 Q C 2.244 178.150 176.000 -0.156 0.000 0.974 89 Q CA 1.136 56.864 55.803 -0.127 0.000 0.840 89 Q CB -0.071 28.634 28.738 -0.055 0.000 0.898 89 Q HN 0.327 nan 8.270 nan 0.000 0.430 90 R N 1.096 121.522 120.500 -0.124 0.000 2.092 90 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 90 R C 1.003 177.224 176.300 -0.133 0.000 1.119 90 R CA 0.792 56.828 56.100 -0.107 0.000 0.970 90 R CB -0.547 29.704 30.300 -0.082 0.000 0.864 90 R HN 0.201 nan 8.270 nan 0.000 0.440 91 R N 1.532 121.925 120.500 -0.180 0.000 2.605 91 R HA 0.073 4.413 4.340 -0.000 0.000 0.271 91 R C 0.271 176.432 176.300 -0.232 0.000 1.418 91 R CA 0.360 56.345 56.100 -0.191 0.000 1.102 91 R CB -0.033 30.153 30.300 -0.190 0.000 1.131 91 R HN -0.140 nan 8.270 nan 0.000 0.554 92 M N 2.323 121.879 119.600 -0.073 0.000 2.637 92 M HA 0.141 4.621 4.480 -0.000 0.000 0.286 92 M C -0.229 176.062 176.300 -0.014 0.000 1.246 92 M CA 0.210 55.484 55.300 -0.043 0.000 0.978 92 M CB -0.804 31.780 32.600 -0.026 0.000 1.417 92 M HN 0.776 nan 8.290 nan 0.000 0.487 93 N N 1.819 120.504 118.700 -0.025 0.000 2.726 93 N HA 0.216 4.956 4.740 -0.000 0.000 0.253 93 N C -2.882 172.625 175.510 -0.006 0.000 1.530 93 N CA -1.045 52.006 53.050 0.003 0.000 0.772 93 N CB 2.003 40.483 38.487 -0.013 0.000 1.220 93 N HN -0.026 nan 8.380 nan 0.000 0.508 94 P HA 0.124 nan 4.420 nan 0.000 0.274 94 P C -0.506 176.819 177.300 0.041 0.000 1.246 94 P CA -0.324 62.760 63.100 -0.027 0.000 0.795 94 P CB 1.649 33.271 31.700 -0.130 0.000 1.006 95 L N 1.694 122.918 121.223 0.001 0.000 2.259 95 L HA 0.239 4.579 4.340 -0.000 0.000 0.288 95 L C 0.889 177.805 176.870 0.076 0.000 1.051 95 L CA -0.540 54.331 54.840 0.051 0.000 0.824 95 L CB 0.227 42.297 42.059 0.019 0.000 1.206 95 L HN 0.475 nan 8.230 nan 0.000 0.429 96 W N 5.684 126.977 121.300 -0.011 0.000 1.282 96 W HA 0.052 4.712 4.660 -0.000 0.000 0.527 96 W C -0.480 176.045 176.519 0.010 0.000 0.616 96 W CA 0.092 57.438 57.345 0.002 0.000 2.357 96 W CB -0.224 29.241 29.460 0.008 0.000 1.453 96 W HN 0.649 nan 8.180 nan 0.000 0.188 97 N N 1.030 119.758 118.700 0.047 0.000 2.571 97 N HA 0.689 5.429 4.740 -0.000 0.000 0.273 97 N C -1.374 174.099 175.510 -0.062 0.000 1.340 97 N CA -0.800 52.274 53.050 0.041 0.000 0.789 97 N CB 1.596 40.103 38.487 0.034 0.000 1.514 97 N HN -0.010 nan 8.380 nan 0.000 0.499 98 A N 0.783 123.572 122.820 -0.052 0.000 2.359 98 A HA 0.769 5.089 4.320 -0.000 0.000 0.303 98 A C -1.197 176.283 177.584 -0.173 0.000 1.066 98 A CA -0.392 51.541 52.037 -0.172 0.000 0.730 98 A CB 0.249 19.266 19.000 0.029 0.000 1.211 98 A HN 0.601 nan 8.150 nan 0.000 0.439 99 I N 2.231 122.592 120.570 -0.349 0.000 2.608 99 I HA 0.505 4.675 4.170 -0.000 0.000 0.295 99 I C -0.870 175.177 176.117 -0.117 0.000 1.049 99 I CA -0.539 60.662 61.300 -0.164 0.000 1.063 99 I CB 2.277 40.206 38.000 -0.118 0.000 1.248 99 I HN 0.522 nan 8.210 nan 0.000 0.424 100 I N 5.634 126.235 120.570 0.050 0.000 2.447 100 I HA 0.348 4.518 4.170 -0.000 0.000 0.287 100 I C -0.821 175.400 176.117 0.172 0.000 1.023 100 I CA -0.770 60.611 61.300 0.135 0.000 1.083 100 I CB 2.113 40.202 38.000 0.148 0.000 1.245 100 I HN 0.150 nan 8.210 nan 0.000 0.434 101 V N 6.055 126.125 119.914 0.260 0.000 2.350 101 V HA 0.678 4.798 4.120 -0.000 0.000 0.276 101 V C 0.246 176.520 176.094 0.300 0.000 1.028 101 V CA -0.409 62.077 62.300 0.309 0.000 0.860 101 V CB 1.238 33.362 31.823 0.501 0.000 0.990 101 V HN 0.783 nan 8.190 nan 0.000 0.453 102 A N 3.930 126.878 122.820 0.212 0.000 2.342 102 A HA 1.028 5.348 4.320 -0.000 0.000 0.323 102 A C 0.193 177.870 177.584 0.154 0.000 1.125 102 A CA 0.114 52.260 52.037 0.181 0.000 0.785 102 A CB 1.726 20.794 19.000 0.113 0.000 1.221 102 A HN 1.299 nan 8.150 nan 0.000 0.463 103 G N -0.707 108.188 108.800 0.158 0.000 2.342 103 G HA2 0.540 4.500 3.960 -0.000 0.000 0.297 103 G HA3 0.540 4.500 3.960 -0.000 0.000 0.297 103 G C -1.920 173.018 174.900 0.063 0.000 1.313 103 G CA -0.211 44.935 45.100 0.076 0.000 0.830 103 G HN 1.221 nan 8.290 nan 0.000 0.506 104 V N 1.349 121.265 119.914 0.004 0.000 2.531 104 V HA 0.365 4.485 4.120 -0.000 0.000 0.301 104 V C 0.669 176.734 176.094 -0.048 0.000 1.034 104 V CA -0.663 61.629 62.300 -0.012 0.000 0.865 104 V CB 1.519 33.327 31.823 -0.026 0.000 0.995 104 V HN 0.766 nan 8.190 nan 0.000 0.424 105 Q N 3.570 123.345 119.800 -0.042 0.000 1.941 105 Q HA -0.065 4.275 4.340 -0.000 0.000 0.201 105 Q C 2.159 178.116 176.000 -0.072 0.000 0.982 105 Q CA 1.902 57.653 55.803 -0.087 0.000 0.839 105 Q CB -0.499 28.210 28.738 -0.049 0.000 0.904 105 Q HN 0.985 nan 8.270 nan 0.000 0.427 106 G N 1.378 110.165 108.800 -0.022 0.000 2.509 106 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.218 106 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.218 106 G C 0.120 175.002 174.900 -0.030 0.000 1.124 106 G CA 0.141 45.227 45.100 -0.025 0.000 0.776 106 G HN 0.216 nan 8.290 nan 0.000 0.547 107 D N 0.737 121.125 120.400 -0.021 0.000 2.472 107 D HA 0.219 4.859 4.640 -0.000 0.000 0.237 107 D C 0.575 176.868 176.300 -0.012 0.000 1.141 107 D CA 0.408 54.398 54.000 -0.017 0.000 0.875 107 D CB 0.646 41.448 40.800 0.003 0.000 1.192 107 D HN 0.204 nan 8.370 nan 0.000 0.450 108 Q N 0.645 120.422 119.800 -0.037 0.000 2.340 108 Q HA 0.456 4.796 4.340 -0.000 0.000 0.249 108 Q C -0.727 175.289 176.000 0.026 0.000 0.957 108 Q CA -0.117 55.662 55.803 -0.040 0.000 0.882 108 Q CB 0.855 29.525 28.738 -0.113 0.000 1.235 108 Q HN 0.396 nan 8.270 nan 0.000 0.439 109 F N 2.563 122.454 119.950 -0.099 0.000 2.536 109 F HA 0.597 5.124 4.527 -0.000 0.000 0.322 109 F C -1.886 173.856 175.800 -0.097 0.000 1.144 109 F CA -1.065 56.872 58.000 -0.104 0.000 0.924 109 F CB 1.050 39.988 39.000 -0.102 0.000 1.181 109 F HN 0.429 nan 8.300 nan 0.000 0.438 110 L N 7.043 127.914 121.223 -0.587 0.000 2.541 110 L HA 0.596 4.936 4.340 -0.000 0.000 0.266 110 L C -1.349 175.173 176.870 -0.580 0.000 0.966 110 L CA -0.207 54.421 54.840 -0.354 0.000 0.871 110 L CB 1.498 43.457 42.059 -0.166 0.000 1.232 110 L HN 0.761 nan 8.230 nan 0.000 0.408 111 R N 2.893 123.088 120.500 -0.509 0.000 2.668 111 R HA 0.480 4.820 4.340 -0.000 0.000 0.272 111 R C -2.042 174.195 176.300 -0.105 0.000 1.019 111 R CA -0.708 55.058 56.100 -0.555 0.000 0.894 111 R CB 1.942 31.444 30.300 -1.330 0.000 1.228 111 R HN 0.596 nan 8.270 nan 0.000 0.460 112 Y N 2.985 123.172 120.300 -0.189 0.000 2.446 112 Y HA 0.709 5.259 4.550 -0.000 0.000 0.338 112 Y C -1.556 174.337 175.900 -0.012 0.000 1.055 112 Y CA -0.701 57.329 58.100 -0.118 0.000 1.101 112 Y CB 1.923 40.114 38.460 -0.449 0.000 1.221 112 Y HN 0.343 nan 8.280 nan 0.000 0.460 113 V N 6.380 126.003 119.914 -0.486 0.000 2.932 113 V HA 0.509 4.629 4.120 -0.000 0.000 0.307 113 V C -1.767 173.896 176.094 -0.718 0.000 1.147 113 V CA -0.440 61.612 62.300 -0.412 0.000 0.951 113 V CB 1.848 33.493 31.823 -0.296 0.000 1.031 113 V HN 1.062 nan 8.190 nan 0.000 0.426 114 N N 4.476 122.917 118.700 -0.432 0.000 2.966 114 N HA 0.395 5.135 4.740 -0.000 0.000 0.314 114 N C 0.898 176.300 175.510 -0.181 0.000 1.397 114 N CA -0.309 52.552 53.050 -0.314 0.000 0.776 114 N CB 0.838 39.245 38.487 -0.134 0.000 1.576 114 N HN 0.770 nan 8.380 nan 0.000 0.592 115 L N -2.161 118.945 121.223 -0.194 0.000 2.263 115 L HA 0.074 4.414 4.340 -0.000 0.000 0.216 115 L C 0.842 177.601 176.870 -0.185 0.000 1.111 115 L CA 1.408 56.108 54.840 -0.233 0.000 0.773 115 L CB -0.487 41.307 42.059 -0.442 0.000 0.906 115 L HN 0.428 nan 8.230 nan 0.000 0.439 116 L N 0.467 121.622 121.223 -0.114 0.000 2.567 116 L HA 0.282 4.622 4.340 -0.000 0.000 0.225 116 L C 1.674 178.589 176.870 0.075 0.000 1.119 116 L CA 0.552 55.368 54.840 -0.041 0.000 0.871 116 L CB -0.224 41.832 42.059 -0.004 0.000 1.036 116 L HN 0.626 nan 8.230 nan 0.000 0.459 117 G N 0.035 108.870 108.800 0.057 0.000 2.176 117 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.253 117 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.253 117 G C 0.321 175.273 174.900 0.085 0.000 0.979 117 G CA 0.084 45.269 45.100 0.141 0.000 0.641 117 G HN 0.095 nan 8.290 nan 0.000 0.530 118 V N 1.972 121.946 119.914 0.100 0.000 2.637 118 V HA 0.579 4.699 4.120 -0.000 0.000 0.296 118 V C 0.971 177.155 176.094 0.150 0.000 1.046 118 V CA 0.908 63.297 62.300 0.147 0.000 1.066 118 V CB 1.190 33.149 31.823 0.227 0.000 0.968 118 V HN 0.973 nan 8.190 nan 0.000 0.483 119 T N 2.375 117.032 114.554 0.172 0.000 2.903 119 T HA 0.850 5.200 4.350 -0.000 0.000 0.299 119 T C -1.104 173.712 174.700 0.194 0.000 1.093 119 T CA -0.697 61.503 62.100 0.166 0.000 1.002 119 T CB 2.132 71.192 68.868 0.321 0.000 1.127 119 T HN 0.907 nan 8.240 nan 0.000 0.488 120 Y N -2.003 118.403 120.300 0.177 0.000 2.662 120 Y HA 0.770 5.320 4.550 -0.000 0.000 0.334 120 Y C -1.105 174.756 175.900 -0.066 0.000 1.185 120 Y CA -1.268 56.840 58.100 0.013 0.000 1.074 120 Y CB 0.679 39.115 38.460 -0.040 0.000 1.330 120 Y HN 0.749 nan 8.280 nan 0.000 0.458 121 S N 0.981 116.739 115.700 0.096 0.000 2.568 121 S HA 0.871 5.341 4.470 -0.000 0.000 0.293 121 S C -1.172 173.419 174.600 -0.015 0.000 1.089 121 S CA -0.582 57.589 58.200 -0.048 0.000 0.945 121 S CB 1.863 64.942 63.200 -0.202 0.000 1.077 121 S HN 0.869 nan 8.310 nan 0.000 0.485 122 S N 0.899 116.573 115.700 -0.043 0.000 2.567 122 S HA 0.490 4.960 4.470 -0.000 0.000 0.270 122 S C -2.517 172.050 174.600 -0.055 0.000 1.152 122 S CA -1.050 57.122 58.200 -0.047 0.000 0.835 122 S CB 1.077 64.255 63.200 -0.037 0.000 1.115 122 S HN 0.314 nan 8.310 nan 0.000 0.459 123 P HA 0.002 nan 4.420 nan 0.000 0.218 123 P C 0.313 177.600 177.300 -0.022 0.000 1.146 123 P CA 1.355 64.431 63.100 -0.040 0.000 0.813 123 P CB -0.015 31.666 31.700 -0.031 0.000 0.778 124 T N -3.185 111.359 114.554 -0.018 0.000 2.893 124 T HA 0.692 5.042 4.350 -0.000 0.000 0.291 124 T C -0.968 173.735 174.700 0.005 0.000 1.028 124 T CA -0.858 61.241 62.100 -0.001 0.000 0.995 124 T CB 1.357 70.224 68.868 -0.002 0.000 1.051 124 T HN -0.213 nan 8.240 nan 0.000 0.470 125 L N 1.298 122.537 121.223 0.027 0.000 2.482 125 L HA 0.828 5.168 4.340 -0.000 0.000 0.263 125 L C -0.698 176.214 176.870 0.071 0.000 0.957 125 L CA -1.127 53.747 54.840 0.056 0.000 0.836 125 L CB 2.184 44.297 42.059 0.090 0.000 1.324 125 L HN 1.128 nan 8.230 nan 0.000 0.406 126 A N 0.954 123.816 122.820 0.070 0.000 2.574 126 A HA 0.853 5.173 4.320 -0.000 0.000 0.297 126 A C -0.597 177.053 177.584 0.110 0.000 1.062 126 A CA -0.441 51.646 52.037 0.084 0.000 0.686 126 A CB 2.107 21.134 19.000 0.045 0.000 1.285 126 A HN 0.623 nan 8.150 nan 0.000 0.403 127 T N -0.894 113.757 114.554 0.161 0.000 2.950 127 T HA 0.754 5.104 4.350 -0.000 0.000 0.288 127 T C 1.013 175.806 174.700 0.154 0.000 1.035 127 T CA 0.566 62.790 62.100 0.207 0.000 1.028 127 T CB 1.146 70.173 68.868 0.265 0.000 1.109 127 T HN 2.660 nan 8.240 nan 0.000 0.514 128 G N 1.274 110.162 108.800 0.147 0.000 2.634 128 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.309 128 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.309 128 G C 0.491 175.475 174.900 0.140 0.000 1.265 128 G CA 0.785 45.975 45.100 0.150 0.000 0.998 128 G HN 0.781 nan 8.290 nan 0.000 0.551 129 F N 2.426 122.483 119.950 0.179 0.000 2.154 129 F HA 0.004 4.531 4.527 -0.000 0.000 0.301 129 F C 2.983 178.873 175.800 0.150 0.000 1.087 129 F CA 2.674 60.800 58.000 0.210 0.000 1.274 129 F CB -0.669 38.416 39.000 0.142 0.000 1.009 129 F HN 0.520 nan 8.300 nan 0.000 0.485 130 G N -0.983 107.983 108.800 0.277 0.000 2.470 130 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.220 130 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.220 130 G C 1.833 176.772 174.900 0.065 0.000 1.121 130 G CA 0.724 45.919 45.100 0.157 0.000 0.766 130 G HN 0.499 nan 8.290 nan 0.000 0.553 131 A N 0.461 123.264 122.820 -0.027 0.000 1.930 131 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 131 A C 2.059 179.499 177.584 -0.239 0.000 1.175 131 A CA 1.779 53.705 52.037 -0.185 0.000 0.627 131 A CB -0.500 18.298 19.000 -0.336 0.000 0.815 131 A HN 0.517 nan 8.150 nan 0.000 0.443 132 H N -1.526 117.547 119.070 0.005 0.000 2.415 132 H HA 0.202 4.758 4.556 -0.000 0.000 0.297 132 H C 1.966 177.324 175.328 0.049 0.000 1.048 132 H CA 1.586 57.634 56.048 0.000 0.000 1.365 132 H CB 0.020 29.751 29.762 -0.052 0.000 1.421 132 H HN 0.406 nan 8.280 nan 0.000 0.533 133 M N -0.992 118.733 119.600 0.208 0.000 2.653 133 M HA 0.265 4.745 4.480 -0.000 0.000 0.259 133 M C 2.220 178.575 176.300 0.092 0.000 1.244 133 M CA 0.583 55.978 55.300 0.159 0.000 1.163 133 M CB 0.555 33.280 32.600 0.209 0.000 1.309 133 M HN 0.281 nan 8.290 nan 0.000 0.509 134 A N 1.097 123.963 122.820 0.077 0.000 1.874 134 A HA -0.062 4.258 4.320 -0.000 0.000 0.214 134 A C 1.824 179.420 177.584 0.020 0.000 1.189 134 A CA 1.265 53.326 52.037 0.040 0.000 0.615 134 A CB -0.629 18.393 19.000 0.035 0.000 0.830 134 A HN 0.373 nan 8.150 nan 0.000 0.443 135 N N 0.352 119.057 118.700 0.008 0.000 2.094 135 N HA -0.130 4.610 4.740 -0.000 0.000 0.191 135 N C -0.804 174.702 175.510 -0.007 0.000 1.023 135 N CA 1.954 54.998 53.050 -0.011 0.000 0.857 135 N CB -1.572 36.889 38.487 -0.043 0.000 1.013 135 N HN 0.311 nan 8.380 nan 0.000 0.426 136 P HA -0.060 nan 4.420 nan 0.000 0.217 136 P C 1.662 178.966 177.300 0.005 0.000 1.150 136 P CA 0.861 63.963 63.100 0.004 0.000 0.832 136 P CB 0.036 31.747 31.700 0.018 0.000 0.787 137 L N -1.521 119.709 121.223 0.011 0.000 2.023 137 L HA -0.102 4.238 4.340 -0.000 0.000 0.205 137 L C 2.406 179.279 176.870 0.004 0.000 1.073 137 L CA 1.260 56.105 54.840 0.008 0.000 0.745 137 L CB -1.070 40.996 42.059 0.011 0.000 0.900 137 L HN -0.074 nan 8.230 nan 0.000 0.435 138 L N -0.513 120.713 121.223 0.005 0.000 2.191 138 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 138 L C 2.567 179.439 176.870 0.003 0.000 1.103 138 L CA 1.052 55.896 54.840 0.006 0.000 0.769 138 L CB -0.542 41.522 42.059 0.009 0.000 0.908 138 L HN 0.231 nan 8.230 nan 0.000 0.438 139 R N 0.195 120.693 120.500 -0.003 0.000 2.236 139 R HA -0.064 4.276 4.340 -0.000 0.000 0.208 139 R C 1.961 178.257 176.300 -0.006 0.000 1.036 139 R CA 0.523 56.618 56.100 -0.008 0.000 1.001 139 R CB 0.000 30.290 30.300 -0.017 0.000 0.896 139 R HN 0.305 nan 8.270 nan 0.000 0.464 140 K N 0.049 120.447 120.400 -0.003 0.000 2.432 140 K HA 0.039 4.359 4.320 -0.000 0.000 0.196 140 K C 0.469 177.069 176.600 -0.000 0.000 1.038 140 K CA 0.344 56.629 56.287 -0.003 0.000 0.986 140 K CB 0.434 32.933 32.500 -0.002 0.000 0.782 140 K HN -0.061 nan 8.250 nan 0.000 0.485 145 K N 0.893 121.310 120.400 0.028 0.000 2.404 145 K HA 0.242 4.562 4.320 -0.000 0.000 0.194 145 K C -0.052 176.572 176.600 0.039 0.000 1.023 145 K CA 0.554 56.857 56.287 0.028 0.000 1.094 145 K CB 0.565 33.075 32.500 0.017 0.000 0.841 145 K HN 0.134 nan 8.250 nan 0.000 0.523 146 T N 1.938 116.529 114.554 0.063 0.000 2.771 146 T HA 0.152 4.502 4.350 -0.000 0.000 0.281 146 T C 0.146 174.917 174.700 0.119 0.000 0.982 146 T CA -0.701 61.447 62.100 0.080 0.000 0.978 146 T CB 1.578 70.503 68.868 0.095 0.000 0.930 146 T HN 0.195 nan 8.240 nan 0.000 0.447 147 T N -0.419 114.163 114.554 0.048 0.000 2.902 147 T HA 0.353 4.703 4.350 -0.000 0.000 0.280 147 T C 1.678 176.272 174.700 -0.178 0.000 0.992 147 T CA -0.879 61.221 62.100 0.000 0.000 1.015 147 T CB 0.748 69.603 68.868 -0.021 0.000 1.044 147 T HN 0.197 nan 8.240 nan 0.000 0.520 148 V N 1.350 121.036 119.914 -0.380 0.000 2.392 148 V HA -0.178 3.942 4.120 -0.000 0.000 0.249 148 V C 2.822 178.706 176.094 -0.350 0.000 1.059 148 V CA 1.681 63.548 62.300 -0.721 0.000 1.051 148 V CB -1.405 30.075 31.823 -0.571 0.000 0.658 148 V HN 0.783 nan 8.190 nan 0.000 0.455 149 Q N 0.320 120.004 119.800 -0.192 0.000 1.993 149 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 149 Q C 2.343 178.289 176.000 -0.090 0.000 0.984 149 Q CA 1.990 57.726 55.803 -0.112 0.000 0.837 149 Q CB -0.901 27.796 28.738 -0.068 0.000 0.902 149 Q HN 0.496 nan 8.270 nan 0.000 0.423 150 V N 0.900 120.769 119.914 -0.075 0.000 2.255 150 V HA -0.339 3.781 4.120 -0.000 0.000 0.247 150 V C 2.181 178.246 176.094 -0.047 0.000 1.051 150 V CA 1.977 64.251 62.300 -0.044 0.000 1.018 150 V CB -1.288 30.522 31.823 -0.023 0.000 0.641 150 V HN 0.479 nan 8.190 nan 0.000 0.445 151 A N -0.459 122.317 122.820 -0.073 0.000 1.865 151 A HA -0.324 3.996 4.320 -0.000 0.000 0.217 151 A C 2.298 179.850 177.584 -0.055 0.000 1.191 151 A CA 2.250 54.257 52.037 -0.049 0.000 0.623 151 A CB -0.681 18.286 19.000 -0.055 0.000 0.826 151 A HN 0.647 nan 8.150 nan 0.000 0.444 152 E N -0.497 119.641 120.200 -0.103 0.000 2.153 152 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 152 E C 1.991 178.578 176.600 -0.021 0.000 0.988 152 E CA 1.287 57.653 56.400 -0.058 0.000 0.811 152 E CB -0.119 29.535 29.700 -0.077 0.000 0.746 152 E HN 0.781 nan 8.360 nan 0.000 0.466 153 E N -0.151 120.032 120.200 -0.028 0.000 2.072 153 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 153 E C 1.939 178.534 176.600 -0.008 0.000 0.985 153 E CA 0.934 57.327 56.400 -0.012 0.000 0.801 153 E CB -0.128 29.563 29.700 -0.015 0.000 0.750 153 E HN 0.327 nan 8.360 nan 0.000 0.452 154 A N 1.065 123.878 122.820 -0.011 0.000 1.865 154 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 154 A C 2.155 179.730 177.584 -0.015 0.000 1.191 154 A CA 1.573 53.605 52.037 -0.008 0.000 0.623 154 A CB -0.765 18.234 19.000 -0.001 0.000 0.826 154 A HN 0.318 nan 8.150 nan 0.000 0.444 155 I N -0.352 120.212 120.570 -0.011 0.000 2.163 155 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 155 I C 2.350 178.431 176.117 -0.060 0.000 1.085 155 I CA 1.365 62.651 61.300 -0.024 0.000 1.347 155 I CB -0.197 37.804 38.000 0.003 0.000 1.044 155 I HN 0.169 nan 8.210 nan 0.000 0.408 156 V N 0.814 120.716 119.914 -0.019 0.000 2.515 156 V HA -0.286 3.834 4.120 -0.000 0.000 0.250 156 V C 2.212 178.265 176.094 -0.068 0.000 1.058 156 V CA 2.138 64.430 62.300 -0.014 0.000 1.064 156 V CB -0.998 30.874 31.823 0.082 0.000 0.675 156 V HN 0.577 nan 8.190 nan 0.000 0.461 157 N N 0.657 119.330 118.700 -0.045 0.000 2.106 157 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 157 N C 1.944 177.408 175.510 -0.076 0.000 1.029 157 N CA 1.501 54.523 53.050 -0.046 0.000 0.848 157 N CB -0.003 38.473 38.487 -0.018 0.000 1.007 157 N HN 0.429 nan 8.380 nan 0.000 0.423 158 A N 1.669 124.446 122.820 -0.071 0.000 1.908 158 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 158 A C 2.262 179.771 177.584 -0.125 0.000 1.181 158 A CA 1.311 53.307 52.037 -0.067 0.000 0.627 158 A CB -0.470 18.503 19.000 -0.046 0.000 0.818 158 A HN 0.322 nan 8.150 nan 0.000 0.445 159 M N -0.810 118.651 119.600 -0.231 0.000 2.149 159 M HA -0.138 4.342 4.480 -0.000 0.000 0.261 159 M C 2.193 178.326 176.300 -0.278 0.000 1.064 159 M CA 1.888 56.963 55.300 -0.375 0.000 1.102 159 M CB -1.219 30.860 32.600 -0.868 0.000 1.369 159 M HN 0.633 nan 8.290 nan 0.000 0.408 160 R N 0.129 120.483 120.500 -0.244 0.000 2.075 160 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 160 R C 2.037 178.107 176.300 -0.384 0.000 1.126 160 R CA 1.291 57.222 56.100 -0.283 0.000 0.963 160 R CB -0.129 30.010 30.300 -0.269 0.000 0.858 160 R HN 0.186 nan 8.270 nan 0.000 0.435 161 V N 1.756 121.548 119.914 -0.203 0.000 2.287 161 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 161 V C 2.416 178.504 176.094 -0.010 0.000 1.053 161 V CA 1.800 64.075 62.300 -0.043 0.000 1.027 161 V CB -0.443 31.405 31.823 0.042 0.000 0.646 161 V HN 0.355 nan 8.190 nan 0.000 0.447 162 L N -1.336 119.868 121.223 -0.032 0.000 2.127 162 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 162 L C 2.479 179.345 176.870 -0.007 0.000 1.089 162 L CA 1.763 56.592 54.840 -0.019 0.000 0.757 162 L CB -0.662 41.391 42.059 -0.011 0.000 0.899 162 L HN 0.406 nan 8.230 nan 0.000 0.434 163 Y N -0.808 119.408 120.300 -0.141 0.000 2.439 163 Y HA -0.220 4.330 4.550 -0.000 0.000 0.292 163 Y C 2.217 178.145 175.900 0.047 0.000 1.130 163 Y CA 0.960 59.012 58.100 -0.079 0.000 1.254 163 Y CB -0.145 38.249 38.460 -0.109 0.000 1.000 163 Y HN 0.064 nan 8.280 nan 0.000 0.554 164 Y N 0.017 120.274 120.300 -0.071 0.000 2.206 164 Y HA -0.052 4.498 4.550 0.000 0.000 0.292 164 Y C 2.155 177.972 175.900 -0.139 0.000 1.123 164 Y CA 1.346 59.368 58.100 -0.131 0.000 1.142 164 Y CB -0.251 38.137 38.460 -0.119 0.000 1.006 164 Y HN -0.024 nan 8.280 nan 0.000 0.518 165 R N -0.427 120.094 120.500 0.035 0.000 2.308 165 R HA 0.105 4.445 4.340 -0.000 0.000 0.202 165 R C -0.340 175.768 176.300 -0.320 0.000 0.898 165 R CA 0.194 56.247 56.100 -0.079 0.000 1.046 165 R CB -0.292 30.003 30.300 -0.008 0.000 1.026 165 R HN 0.165 nan 8.270 nan 0.000 0.512 166 D N 0.941 121.083 120.400 -0.430 0.000 2.359 166 D HA 0.265 4.905 4.640 -0.000 0.000 0.230 166 D C 0.585 176.693 176.300 -0.320 0.000 1.118 166 D CA -0.274 53.294 54.000 -0.720 0.000 0.844 166 D CB 1.573 41.987 40.800 -0.644 0.000 1.059 166 D HN 0.069 nan 8.370 nan 0.000 0.493 167 A N 4.965 127.640 122.820 -0.243 0.000 2.239 167 A HA -0.043 4.277 4.320 -0.000 0.000 0.209 167 A C 1.371 178.940 177.584 -0.024 0.000 1.171 167 A CA 0.570 52.553 52.037 -0.089 0.000 0.768 167 A CB 0.023 19.001 19.000 -0.037 0.000 0.790 167 A HN 0.419 nan 8.150 nan 0.000 0.478 168 R N 0.328 120.817 120.500 -0.017 0.000 2.652 168 R HA 0.166 4.506 4.340 -0.000 0.000 0.372 168 R C -0.042 176.305 176.300 0.078 0.000 1.104 168 R CA 0.523 56.655 56.100 0.053 0.000 1.072 168 R CB -0.222 30.134 30.300 0.093 0.000 1.367 168 R HN 0.565 nan 8.270 nan 0.000 0.577 169 S N -1.067 114.679 115.700 0.077 0.000 2.722 169 S HA 0.625 5.095 4.470 -0.000 0.000 0.292 169 S C 0.068 174.814 174.600 0.242 0.000 1.135 169 S CA -0.598 57.690 58.200 0.146 0.000 1.003 169 S CB 2.489 65.776 63.200 0.145 0.000 1.067 169 S HN 0.027 nan 8.310 nan 0.000 0.546 170 S N -1.105 114.723 115.700 0.214 0.000 2.599 170 S HA 0.472 4.942 4.470 -0.000 0.000 0.294 170 S C 0.575 175.113 174.600 -0.103 0.000 1.094 170 S CA -0.893 57.392 58.200 0.142 0.000 0.931 170 S CB 1.768 65.031 63.200 0.105 0.000 1.093 170 S HN 0.833 nan 8.310 nan 0.000 0.488 171 R N 1.534 121.799 120.500 -0.393 0.000 2.153 171 R HA 0.132 4.472 4.340 -0.000 0.000 0.218 171 R C -0.385 175.850 176.300 -0.109 0.000 1.072 171 R CA 0.785 56.499 56.100 -0.643 0.000 0.990 171 R CB -0.169 29.729 30.300 -0.670 0.000 0.889 171 R HN 0.638 nan 8.270 nan 0.000 0.452 172 N N 0.181 118.877 118.700 -0.007 0.000 2.455 172 N HA 0.251 4.991 4.740 -0.000 0.000 0.280 172 N C -1.054 174.579 175.510 0.204 0.000 1.055 172 N CA -0.316 52.774 53.050 0.067 0.000 0.961 172 N CB 1.071 39.566 38.487 0.014 0.000 1.121 172 N HN 0.098 nan 8.380 nan 0.000 0.476 173 F N -1.872 118.060 119.950 -0.031 0.000 2.685 173 F HA 0.754 5.281 4.527 -0.000 0.000 0.315 173 F C -0.858 174.939 175.800 -0.006 0.000 1.126 173 F CA -1.092 56.902 58.000 -0.011 0.000 0.950 173 F CB 1.154 40.140 39.000 -0.024 0.000 1.360 173 F HN 0.166 nan 8.300 nan 0.000 0.469 174 S N 1.626 117.400 115.700 0.123 0.000 2.532 174 S HA 0.805 5.275 4.470 -0.000 0.000 0.301 174 S C -1.374 173.218 174.600 -0.013 0.000 1.083 174 S CA -0.744 57.430 58.200 -0.044 0.000 1.025 174 S CB 1.799 65.024 63.200 0.041 0.000 1.056 174 S HN 0.819 nan 8.310 nan 0.000 0.494 175 L N 1.810 122.912 121.223 -0.201 0.000 2.422 175 L HA 0.898 5.238 4.340 -0.000 0.000 0.264 175 L C -1.317 175.343 176.870 -0.351 0.000 0.984 175 L CA -0.472 54.288 54.840 -0.133 0.000 0.819 175 L CB 1.638 43.725 42.059 0.046 0.000 1.330 175 L HN 0.785 nan 8.230 nan 0.000 0.410 176 A N 5.260 127.914 122.820 -0.276 0.000 2.414 176 A HA 0.824 5.144 4.320 -0.000 0.000 0.306 176 A C -1.317 176.235 177.584 -0.055 0.000 1.054 176 A CA -0.524 51.358 52.037 -0.259 0.000 0.724 176 A CB 1.384 20.177 19.000 -0.345 0.000 1.267 176 A HN 0.631 nan 8.150 nan 0.000 0.418 177 I N 1.850 122.423 120.570 0.006 0.000 2.509 177 I HA 0.473 4.643 4.170 -0.000 0.000 0.293 177 I C -0.946 175.235 176.117 0.107 0.000 1.020 177 I CA -0.464 60.888 61.300 0.087 0.000 1.088 177 I CB 2.011 40.059 38.000 0.079 0.000 1.267 177 I HN 0.487 nan 8.210 nan 0.000 0.430 178 I N 4.752 125.403 120.570 0.136 0.000 2.466 178 I HA 0.259 4.429 4.170 -0.000 0.000 0.279 178 I C -0.857 175.315 176.117 0.091 0.000 1.033 178 I CA -0.288 61.068 61.300 0.094 0.000 1.123 178 I CB 1.330 39.369 38.000 0.065 0.000 1.237 178 I HN 0.545 nan 8.210 nan 0.000 0.460 179 D N 6.212 126.677 120.400 0.109 0.000 2.192 179 D HA 0.158 4.798 4.640 -0.000 0.000 0.246 179 D C 0.901 177.228 176.300 0.045 0.000 1.042 179 D CA -0.485 53.580 54.000 0.108 0.000 0.847 179 D CB 1.941 42.851 40.800 0.184 0.000 1.186 179 D HN 0.605 nan 8.370 nan 0.000 0.461 180 K N 2.135 122.540 120.400 0.008 0.000 2.519 180 K HA -0.039 4.281 4.320 -0.000 0.000 0.196 180 K C 0.252 176.862 176.600 0.016 0.000 1.041 180 K CA 0.501 56.788 56.287 0.000 0.000 0.954 180 K CB 0.191 32.679 32.500 -0.020 0.000 0.774 180 K HN 0.182 nan 8.250 nan 0.000 0.480 184 L N 1.611 122.871 121.223 0.061 0.000 2.257 184 L HA 0.675 5.015 4.340 -0.000 0.000 0.290 184 L C -0.545 176.384 176.870 0.098 0.000 1.044 184 L CA -0.332 54.558 54.840 0.084 0.000 0.810 184 L CB 1.312 43.425 42.059 0.091 0.000 1.193 184 L HN 0.475 nan 8.230 nan 0.000 0.425 185 T N 5.274 119.887 114.554 0.099 0.000 2.788 185 T HA 0.331 4.681 4.350 -0.000 0.000 0.296 185 T C -0.815 173.959 174.700 0.123 0.000 1.009 185 T CA -0.116 62.043 62.100 0.098 0.000 0.949 185 T CB 0.575 69.478 68.868 0.059 0.000 0.946 185 T HN 0.305 nan 8.240 nan 0.000 0.453 186 F N 4.206 124.165 119.950 0.015 0.000 2.361 186 F HA 0.450 4.977 4.527 -0.000 0.000 0.364 186 F C 0.064 175.861 175.800 -0.004 0.000 1.117 186 F CA -1.158 56.849 58.000 0.013 0.000 1.071 186 F CB 0.766 39.773 39.000 0.012 0.000 1.188 186 F HN 0.292 nan 8.300 nan 0.000 0.464 187 K N 6.487 126.897 120.400 0.016 0.000 2.263 187 K HA 0.389 4.709 4.320 -0.000 0.000 0.272 187 K C -0.585 176.034 176.600 0.030 0.000 1.033 187 K CA -0.764 55.541 56.287 0.029 0.000 0.884 187 K CB 1.881 34.338 32.500 -0.072 0.000 1.107 187 K HN 0.552 nan 8.250 nan 0.000 0.460 188 K N 1.413 121.883 120.400 0.116 0.000 2.185 188 K HA 0.239 4.559 4.320 -0.000 0.000 0.240 188 K C -0.198 176.372 176.600 -0.050 0.000 0.983 188 K CA -0.782 55.557 56.287 0.087 0.000 0.873 188 K CB 1.042 33.635 32.500 0.156 0.000 1.118 188 K HN 0.562 nan 8.250 nan 0.000 0.441 189 N N -0.052 118.601 118.700 -0.078 0.000 2.747 189 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 189 N C -1.094 174.285 175.510 -0.217 0.000 1.107 189 N CA 0.134 53.115 53.050 -0.115 0.000 0.707 189 N CB -1.177 37.274 38.487 -0.060 0.000 1.054 189 N HN 0.201 nan 8.380 nan 0.000 0.555 190 L N 0.504 121.467 121.223 -0.434 0.000 2.472 190 L HA 0.356 4.696 4.340 -0.000 0.000 0.260 190 L C 0.784 177.346 176.870 -0.513 0.000 1.209 190 L CA 0.705 55.171 54.840 -0.624 0.000 0.817 190 L CB 0.483 41.798 42.059 -1.240 0.000 1.106 190 L HN 0.197 nan 8.230 nan 0.000 0.479 191 Q N -0.285 119.367 119.800 -0.247 0.000 2.379 191 Q HA 0.453 4.793 4.340 -0.000 0.000 0.278 191 Q C -1.478 174.620 176.000 0.165 0.000 1.068 191 Q CA -0.926 54.874 55.803 -0.004 0.000 0.816 191 Q CB 2.801 31.519 28.738 -0.033 0.000 1.387 191 Q HN 0.270 nan 8.270 nan 0.000 0.413 192 V N 3.015 123.008 119.914 0.132 0.000 2.521 192 V HA 0.110 4.230 4.120 -0.000 0.000 0.286 192 V C 0.119 176.250 176.094 0.060 0.000 1.034 192 V CA 0.492 62.836 62.300 0.073 0.000 1.045 192 V CB 0.699 32.471 31.823 -0.085 0.000 0.974 192 V HN 0.617 nan 8.190 nan 0.000 0.480 193 E N 3.189 123.434 120.200 0.075 0.000 2.423 193 E HA 0.432 4.782 4.350 -0.000 0.000 0.269 193 E C -0.203 176.452 176.600 0.091 0.000 0.948 193 E CA -1.001 55.449 56.400 0.083 0.000 0.802 193 E CB 1.035 30.774 29.700 0.066 0.000 1.339 193 E HN 0.632 nan 8.360 nan 0.000 0.445 194 N N 0.376 119.139 118.700 0.106 0.000 2.727 194 N HA -0.182 4.558 4.740 -0.000 0.000 0.251 194 N C -0.571 175.026 175.510 0.146 0.000 1.040 194 N CA 0.768 53.885 53.050 0.110 0.000 0.712 194 N CB -1.221 37.313 38.487 0.078 0.000 0.912 194 N HN 0.424 nan 8.380 nan 0.000 0.545 195 M N 0.455 120.185 119.600 0.216 0.000 2.277 195 M HA 0.231 4.711 4.480 -0.000 0.000 0.350 195 M C 0.679 177.118 176.300 0.233 0.000 1.180 195 M CA -0.098 55.377 55.300 0.291 0.000 1.103 195 M CB 1.504 34.393 32.600 0.481 0.000 1.577 195 M HN -0.144 nan 8.290 nan 0.000 0.459 196 K N 1.829 122.290 120.400 0.102 0.000 2.253 196 K HA 0.209 4.529 4.320 -0.000 0.000 0.277 196 K C -0.721 175.789 176.600 -0.150 0.000 1.053 196 K CA 0.103 56.435 56.287 0.074 0.000 0.892 196 K CB 1.176 33.739 32.500 0.105 0.000 1.102 196 K HN 0.737 nan 8.250 nan 0.000 0.469 197 W N 0.495 121.831 121.300 0.060 0.000 2.701 197 W HA -0.000 4.660 4.660 -0.000 0.000 0.254 197 W C 1.529 177.832 176.519 -0.359 0.000 1.017 197 W CA -0.324 56.879 57.345 -0.236 0.000 1.326 197 W CB 0.440 29.832 29.460 -0.113 0.000 0.881 197 W HN 0.683 nan 8.180 nan 0.000 0.647 198 D N 1.744 122.206 120.400 0.103 0.000 2.133 198 D HA -0.239 4.401 4.640 -0.000 0.000 0.192 198 D C 1.795 178.102 176.300 0.011 0.000 1.001 198 D CA 2.117 56.158 54.000 0.068 0.000 0.844 198 D CB -0.188 40.685 40.800 0.123 0.000 0.944 198 D HN 0.256 nan 8.370 nan 0.000 0.447 199 F N 0.365 120.344 119.950 0.049 0.000 2.449 199 F HA 0.057 4.584 4.527 -0.000 0.000 0.299 199 F C 2.052 177.875 175.800 0.037 0.000 1.092 199 F CA 0.684 58.697 58.000 0.022 0.000 1.446 199 F CB -0.892 38.097 39.000 -0.017 0.000 1.084 199 F HN -0.043 nan 8.300 nan 0.000 0.567 200 A N 2.187 124.682 122.820 -0.543 0.000 1.969 200 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 200 A C 2.431 179.959 177.584 -0.094 0.000 1.169 200 A CA 1.602 53.438 52.037 -0.335 0.000 0.635 200 A CB -0.738 18.096 19.000 -0.276 0.000 0.810 200 A HN 0.641 nan 8.150 nan 0.000 0.445 201 K N -0.518 119.849 120.400 -0.056 0.000 2.147 201 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 201 K C 0.505 177.111 176.600 0.010 0.000 1.049 201 K CA 1.651 57.929 56.287 -0.014 0.000 0.936 201 K CB -0.350 32.149 32.500 -0.001 0.000 0.722 201 K HN 0.251 nan 8.250 nan 0.000 0.446 202 D N 0.737 121.158 120.400 0.035 0.000 2.347 202 D HA 0.045 4.685 4.640 -0.000 0.000 0.215 202 D C 0.140 176.469 176.300 0.048 0.000 0.976 202 D CA 0.550 54.580 54.000 0.050 0.000 0.884 202 D CB 0.039 40.888 40.800 0.081 0.000 0.915 202 D HN 0.223 nan 8.370 nan 0.000 0.526 203 I N 2.557 123.156 120.570 0.049 0.000 2.297 203 I HA 0.065 4.235 4.170 -0.000 0.000 0.291 203 I C 0.278 176.410 176.117 0.025 0.000 1.033 203 I CA -0.284 61.046 61.300 0.050 0.000 1.253 203 I CB 0.609 38.654 38.000 0.075 0.000 1.396 203 I HN -0.245 nan 8.210 nan 0.000 0.476 204 K N 5.299 125.707 120.400 0.013 0.000 2.426 204 K HA 0.876 5.196 4.320 -0.000 0.000 0.251 204 K C 0.049 176.632 176.600 -0.028 0.000 0.941 204 K CA -0.489 55.794 56.287 -0.005 0.000 0.808 204 K CB 1.502 33.992 32.500 -0.017 0.000 1.265 204 K HN 0.683 nan 8.250 nan 0.000 0.432 205 G N 1.648 110.419 108.800 -0.047 0.000 2.697 205 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.240 205 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.240 205 G C -0.327 174.546 174.900 -0.045 0.000 1.346 205 G CA 0.476 45.485 45.100 -0.151 0.000 0.887 205 G HN 1.067 nan 8.290 nan 0.000 0.569 206 Y N -1.879 118.427 120.300 0.009 0.000 2.738 206 Y HA 0.624 5.174 4.550 -0.000 0.000 0.249 206 Y C 1.248 177.153 175.900 0.009 0.000 1.153 206 Y CA 0.181 58.287 58.100 0.010 0.000 1.165 206 Y CB -0.071 38.395 38.460 0.009 0.000 1.235 206 Y HN 1.715 nan 8.280 nan 0.000 0.559 207 G N 0.666 109.440 108.800 -0.043 0.000 3.979 207 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.113 207 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.113 207 G C 0.932 175.796 174.900 -0.061 0.000 1.904 207 G CA 0.261 45.359 45.100 -0.002 0.000 0.982 207 G HN 0.319 nan 8.290 nan 0.000 0.300 208 T N -0.547 113.940 114.554 -0.113 0.000 3.037 208 T HA 0.290 4.640 4.350 -0.000 0.000 0.251 208 T C 1.082 175.714 174.700 -0.114 0.000 1.079 208 T CA 1.018 63.065 62.100 -0.089 0.000 1.067 208 T CB 0.312 69.142 68.868 -0.063 0.000 0.948 208 T HN 0.463 nan 8.240 nan 0.000 0.496 209 Q N 1.312 120.999 119.800 -0.188 0.000 2.315 209 Q HA 0.112 4.452 4.340 -0.000 0.000 0.289 209 Q C 0.658 176.600 176.000 -0.096 0.000 1.044 209 Q CA 0.350 56.058 55.803 -0.158 0.000 0.920 209 Q CB 0.624 29.228 28.738 -0.222 0.000 1.214 209 Q HN 0.362 nan 8.270 nan 0.000 0.392 210 K N 3.620 123.980 120.400 -0.067 0.000 2.335 210 K HA 0.181 4.501 4.320 -0.000 0.000 0.195 210 K C 0.687 177.267 176.600 -0.034 0.000 1.058 210 K CA 0.269 56.530 56.287 -0.043 0.000 0.988 210 K CB 0.316 32.797 32.500 -0.033 0.000 0.880 210 K HN 0.660 nan 8.250 nan 0.000 0.513 211 I N 0.000 120.548 120.570 -0.037 0.000 2.984 211 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 211 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 211 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494