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 3gpw_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 0.000 174.764 174.700 0.107 0.000 1.109 -8 T CA 0.000 62.174 62.100 0.124 0.000 1.349 -8 T CB 0.000 68.930 68.868 0.103 0.000 0.612 -7 Q N 1.554 121.452 119.800 0.163 0.000 3.093 -7 Q HA 0.800 5.140 4.340 -0.000 0.000 0.330 -7 Q C -1.617 174.215 176.000 -0.279 0.000 0.947 -7 Q CA -1.306 54.491 55.803 -0.010 0.000 0.801 -7 Q CB 1.752 30.497 28.738 0.012 0.000 1.470 -7 Q HN 0.633 nan 8.270 nan 0.000 0.498 -6 Q N -0.474 119.052 119.800 -0.457 0.000 2.289 -6 Q HA 0.590 4.930 4.340 -0.000 0.000 0.270 -6 Q C -2.787 172.794 176.000 -0.699 0.000 1.038 -6 Q CA -2.128 53.217 55.803 -0.764 0.000 0.812 -6 Q CB 2.266 30.756 28.738 -0.413 0.000 1.300 -6 Q HN 0.415 nan 8.270 nan 0.000 0.427 -5 P HA 0.048 nan 4.420 nan 0.000 0.269 -5 P C -0.318 176.800 177.300 -0.304 0.000 1.215 -5 P CA -0.191 62.581 63.100 -0.548 0.000 0.780 -5 P CB 1.222 32.581 31.700 -0.568 0.000 0.898 -4 I N 0.767 121.243 120.570 -0.156 0.000 3.809 -4 I HA 0.078 4.248 4.170 -0.000 0.000 0.245 -4 I C 0.691 176.801 176.117 -0.012 0.000 1.119 -4 I CA 0.415 61.643 61.300 -0.119 0.000 1.597 -4 I CB -0.499 37.490 38.000 -0.019 0.000 1.605 -4 I HN 0.018 nan 8.210 nan 0.000 0.441 -3 V N 3.656 123.648 119.914 0.130 0.000 2.406 -3 V HA 0.386 4.506 4.120 -0.000 0.000 0.272 -3 V C 0.177 176.363 176.094 0.154 0.000 1.043 -3 V CA -0.152 62.288 62.300 0.234 0.000 0.915 -3 V CB 0.760 32.774 31.823 0.319 0.000 0.988 -3 V HN 0.600 nan 8.190 nan 0.000 0.466 -2 T N 2.029 116.672 114.554 0.149 0.000 2.916 -2 T HA 0.844 5.194 4.350 -0.000 0.000 0.292 -2 T C 0.054 174.845 174.700 0.151 0.000 1.055 -2 T CA -0.334 61.847 62.100 0.136 0.000 1.009 -2 T CB 2.075 71.011 68.868 0.113 0.000 1.118 -2 T HN 0.792 nan 8.240 nan 0.000 0.497 2 S N 0.213 116.020 115.700 0.177 0.000 2.542 2 S HA 0.346 4.816 4.470 -0.000 0.000 0.287 2 S C -0.393 174.285 174.600 0.130 0.000 1.315 2 S CA -0.113 58.187 58.200 0.166 0.000 1.037 2 S CB 0.159 63.458 63.200 0.164 0.000 0.822 2 S HN 0.641 nan 8.310 nan 0.000 0.513 3 V N 4.093 124.087 119.914 0.132 0.000 2.524 3 V HA 0.443 4.563 4.120 -0.000 0.000 0.297 3 V C -0.064 176.096 176.094 0.111 0.000 1.035 3 V CA -0.629 61.742 62.300 0.118 0.000 0.867 3 V CB 1.074 32.976 31.823 0.131 0.000 1.004 3 V HN 0.792 nan 8.190 nan 0.000 0.426 4 I N 2.782 123.400 120.570 0.079 0.000 2.648 4 I HA 1.046 5.216 4.170 -0.000 0.000 0.304 4 I C -0.122 176.034 176.117 0.066 0.000 1.009 4 I CA -0.372 60.968 61.300 0.066 0.000 1.114 4 I CB 2.420 40.439 38.000 0.033 0.000 1.293 4 I HN 0.679 nan 8.210 nan 0.000 0.449 5 S N 5.268 121.007 115.700 0.065 0.000 2.595 5 S HA 0.800 5.270 4.470 -0.000 0.000 0.270 5 S C -0.806 173.829 174.600 0.058 0.000 1.145 5 S CA -0.873 57.368 58.200 0.068 0.000 0.825 5 S CB 1.871 65.120 63.200 0.081 0.000 1.107 5 S HN 1.169 nan 8.310 nan 0.000 0.461 6 M N -0.175 119.466 119.600 0.069 0.000 2.732 6 M HA 0.627 5.107 4.480 -0.000 0.000 0.272 6 M C -2.344 174.008 176.300 0.088 0.000 1.203 6 M CA -0.869 54.469 55.300 0.062 0.000 0.841 6 M CB 1.948 34.586 32.600 0.063 0.000 1.685 6 M HN 0.816 nan 8.290 nan 0.000 0.492 7 K N 0.861 121.294 120.400 0.054 0.000 2.203 7 K HA 0.774 5.094 4.320 -0.000 0.000 0.251 7 K C -1.664 174.982 176.600 0.076 0.000 0.944 7 K CA -0.666 55.630 56.287 0.014 0.000 0.829 7 K CB 1.602 34.059 32.500 -0.071 0.000 1.125 7 K HN 0.738 nan 8.250 nan 0.000 0.430 8 Y N -2.049 118.251 120.300 0.000 0.000 2.753 8 Y HA 0.322 4.872 4.550 0.000 0.000 0.324 8 Y C -0.891 175.009 175.900 0.000 0.000 1.147 8 Y CA -1.798 56.301 58.100 0.000 0.000 1.173 8 Y CB -0.169 38.294 38.460 0.003 0.000 1.361 8 Y HN 0.725 nan 8.280 nan 0.000 0.545 9 D N 1.285 121.770 120.400 0.141 0.000 2.518 9 D HA -0.116 4.524 4.640 -0.000 0.000 0.270 9 D C 0.785 177.038 176.300 -0.078 0.000 1.338 9 D CA 0.637 54.660 54.000 0.038 0.000 0.983 9 D CB -0.517 40.345 40.800 0.104 0.000 1.126 9 D HN 0.771 nan 8.370 nan 0.000 0.543 10 N N 1.516 120.198 118.700 -0.030 0.000 1.763 10 N HA -0.292 4.448 4.740 -0.000 0.000 0.220 10 N C 0.535 176.034 175.510 -0.018 0.000 1.280 10 N CA 2.012 55.052 53.050 -0.017 0.000 0.885 10 N CB -0.895 37.586 38.487 -0.011 0.000 1.341 10 N HN 0.613 nan 8.380 nan 0.000 0.667 11 G N -1.642 106.487 108.800 -1.117 0.000 3.195 11 G HA2 0.682 4.642 3.960 -0.000 0.000 0.217 11 G HA3 0.682 4.642 3.960 -0.000 0.000 0.217 11 G C -0.929 173.439 174.900 -0.888 0.000 1.166 11 G CA -0.077 44.538 45.100 -0.809 0.000 0.812 11 G HN 0.846 nan 8.290 nan 0.000 0.617 12 V N -2.163 117.580 119.914 -0.284 0.000 3.007 12 V HA 0.699 4.819 4.120 -0.000 0.000 0.311 12 V C -0.019 176.233 176.094 0.263 0.000 1.120 12 V CA -0.786 61.524 62.300 0.017 0.000 0.980 12 V CB 1.756 33.585 31.823 0.011 0.000 1.033 12 V HN 0.719 nan 8.190 nan 0.000 0.429 13 I N 1.299 122.018 120.570 0.248 0.000 4.197 13 I HA 0.412 4.582 4.170 -0.000 0.000 0.307 13 I C -0.259 175.922 176.117 0.108 0.000 1.236 13 I CA 0.457 61.861 61.300 0.173 0.000 1.321 13 I CB 1.045 39.125 38.000 0.133 0.000 1.309 13 I HN 0.432 nan 8.210 nan 0.000 0.450 14 I N 1.071 121.644 120.570 0.005 0.000 2.802 14 I HA 0.725 4.895 4.170 -0.000 0.000 0.298 14 I C -0.446 175.685 176.117 0.023 0.000 1.176 14 I CA -0.731 60.576 61.300 0.010 0.000 1.025 14 I CB 1.648 39.638 38.000 -0.017 0.000 1.243 14 I HN 0.144 nan 8.210 nan 0.000 0.424 15 A N 3.355 126.209 122.820 0.057 0.000 2.621 15 A HA 0.652 4.972 4.320 -0.000 0.000 0.413 15 A C -1.779 175.855 177.584 0.084 0.000 0.733 15 A CA -0.191 51.893 52.037 0.078 0.000 0.506 15 A CB -0.439 18.628 19.000 0.112 0.000 2.054 15 A HN 2.105 nan 8.150 nan 0.000 0.439 16 A N 0.739 123.634 122.820 0.126 0.000 2.555 16 A HA 0.663 4.983 4.320 -0.000 0.000 0.297 16 A C -0.778 176.910 177.584 0.174 0.000 1.060 16 A CA 0.219 52.327 52.037 0.119 0.000 0.710 16 A CB 0.954 20.026 19.000 0.119 0.000 1.282 16 A HN 2.162 nan 8.150 nan 0.000 0.399 17 D N 2.539 123.026 120.400 0.144 0.000 2.745 17 D HA 0.309 4.949 4.640 -0.000 0.000 0.229 17 D C 1.152 177.548 176.300 0.160 0.000 1.088 17 D CA 1.034 55.146 54.000 0.186 0.000 1.054 17 D CB -0.977 39.892 40.800 0.114 0.000 1.132 17 D HN 1.600 nan 8.370 nan 0.000 0.464 18 T N -1.487 113.099 114.554 0.053 0.000 13.889 18 T HA -0.404 3.946 4.350 -0.000 0.000 0.419 18 T C 0.491 175.220 174.700 0.049 0.000 1.441 18 T CA 0.676 62.805 62.100 0.049 0.000 2.341 18 T CB -1.727 67.174 68.868 0.055 0.000 2.774 18 T HN 0.617 nan 8.240 nan 0.000 0.402 19 L N 3.905 125.207 121.223 0.130 0.000 2.870 19 L HA 0.362 4.702 4.340 -0.000 0.000 0.330 19 L C 0.907 177.876 176.870 0.165 0.000 1.240 19 L CA 1.477 56.401 54.840 0.140 0.000 0.847 19 L CB -0.453 41.679 42.059 0.122 0.000 1.111 19 L HN 1.318 nan 8.230 nan 0.000 0.542 20 G N 4.176 113.102 108.800 0.210 0.000 2.938 20 G HA2 0.525 4.485 3.960 -0.000 0.000 0.308 20 G HA3 0.525 4.485 3.960 -0.000 0.000 0.308 20 G C -0.552 174.498 174.900 0.250 0.000 1.422 20 G CA -0.220 45.038 45.100 0.264 0.000 1.071 20 G HN 0.789 nan 8.290 nan 0.000 0.530 21 S N 0.611 116.422 115.700 0.184 0.000 2.603 21 S HA 0.336 4.806 4.470 -0.000 0.000 0.268 21 S C -0.787 173.934 174.600 0.202 0.000 1.317 21 S CA -0.205 58.084 58.200 0.148 0.000 1.012 21 S CB 1.247 64.514 63.200 0.112 0.000 0.926 21 S HN 0.585 nan 8.310 nan 0.000 0.539 22 Y N 1.244 121.547 120.300 0.005 0.000 2.662 22 Y HA 0.477 5.027 4.550 -0.000 0.000 0.358 22 Y C 0.685 176.580 175.900 -0.008 0.000 1.041 22 Y CA 0.565 58.666 58.100 0.001 0.000 1.184 22 Y CB -0.408 38.026 38.460 -0.044 0.000 1.114 22 Y HN 1.021 nan 8.280 nan 0.000 0.650 23 G N 1.692 110.435 108.800 -0.095 0.000 2.523 23 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.271 23 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.271 23 G C 0.993 175.893 174.900 0.001 0.000 1.146 23 G CA 0.374 45.418 45.100 -0.093 0.000 0.961 23 G HN 1.082 nan 8.290 nan 0.000 0.549 24 S N -0.224 115.484 115.700 0.012 0.000 2.575 24 S HA 0.488 4.958 4.470 -0.000 0.000 0.215 24 S C 0.877 175.501 174.600 0.040 0.000 0.966 24 S CA 1.123 59.339 58.200 0.027 0.000 0.911 24 S CB 0.380 63.591 63.200 0.018 0.000 0.780 24 S HN 1.513 nan 8.310 nan 0.000 0.514 25 L N 2.643 123.905 121.223 0.066 0.000 2.278 25 L HA 0.447 4.787 4.340 -0.000 0.000 0.287 25 L C -0.238 176.651 176.870 0.032 0.000 1.072 25 L CA -0.481 54.390 54.840 0.052 0.000 0.819 25 L CB 0.423 42.532 42.059 0.083 0.000 1.176 25 L HN 0.241 nan 8.230 nan 0.000 0.435 26 L N 6.459 127.684 121.223 0.004 0.000 2.437 26 L HA 0.241 4.581 4.340 -0.000 0.000 0.243 26 L C 1.652 178.478 176.870 -0.074 0.000 1.346 26 L CA -0.060 54.782 54.840 0.003 0.000 1.233 26 L CB -0.676 41.399 42.059 0.027 0.000 1.436 26 L HN 0.803 nan 8.230 nan 0.000 0.416 27 R N 1.570 121.966 120.500 -0.173 0.000 2.082 27 R HA -0.075 4.265 4.340 -0.000 0.000 0.234 27 R C -0.063 175.860 176.300 -0.630 0.000 1.136 27 R CA 1.498 57.290 56.100 -0.514 0.000 0.935 27 R CB 0.174 29.961 30.300 -0.855 0.000 0.842 27 R HN 0.219 nan 8.270 nan 0.000 0.430 28 F N -0.383 119.590 119.950 0.038 0.000 2.444 28 F HA 0.302 4.829 4.527 0.000 0.000 0.342 28 F C 0.384 176.209 175.800 0.042 0.000 1.121 28 F CA -0.835 57.184 58.000 0.032 0.000 0.997 28 F CB 1.803 40.824 39.000 0.034 0.000 1.130 28 F HN -0.071 nan 8.300 nan 0.000 0.454 29 N N 0.748 119.571 118.700 0.205 0.000 2.205 29 N HA 0.152 4.892 4.740 -0.000 0.000 0.201 29 N C 1.234 176.813 175.510 0.115 0.000 1.128 29 N CA 0.080 53.209 53.050 0.133 0.000 0.867 29 N CB 0.682 39.219 38.487 0.083 0.000 0.996 29 N HN 0.790 nan 8.380 nan 0.000 0.503 30 G N 0.138 109.012 108.800 0.124 0.000 4.098 30 G HA2 0.239 4.199 3.960 -0.000 0.000 0.300 30 G HA3 0.239 4.199 3.960 -0.000 0.000 0.300 30 G C -0.424 174.522 174.900 0.078 0.000 1.187 30 G CA -0.163 44.988 45.100 0.084 0.000 0.964 30 G HN -0.028 nan 8.290 nan 0.000 0.559 31 V N 0.962 120.936 119.914 0.101 0.000 2.432 31 V HA 0.257 4.377 4.120 -0.000 0.000 0.271 31 V C -0.036 176.118 176.094 0.101 0.000 1.046 31 V CA -0.713 61.640 62.300 0.089 0.000 0.945 31 V CB 1.309 33.200 31.823 0.112 0.000 0.992 31 V HN 0.360 nan 8.190 nan 0.000 0.471 32 E N 4.808 125.064 120.200 0.093 0.000 2.130 32 E HA 0.302 4.652 4.350 -0.000 0.000 0.284 32 E C 0.558 177.236 176.600 0.129 0.000 1.018 32 E CA -0.113 56.365 56.400 0.130 0.000 0.817 32 E CB 0.699 30.474 29.700 0.125 0.000 1.078 32 E HN 0.497 nan 8.360 nan 0.000 0.396 33 R N 3.982 124.570 120.500 0.148 0.000 2.468 33 R HA 0.292 4.632 4.340 -0.000 0.000 0.280 33 R C -0.151 176.240 176.300 0.151 0.000 0.963 33 R CA -0.141 56.040 56.100 0.134 0.000 1.083 33 R CB 0.312 30.689 30.300 0.127 0.000 1.200 33 R HN 0.383 nan 8.270 nan 0.000 0.541 34 L N 2.300 123.648 121.223 0.208 0.000 2.298 34 L HA 0.433 4.773 4.340 -0.000 0.000 0.284 34 L C -0.654 176.385 176.870 0.282 0.000 1.013 34 L CA -0.822 54.171 54.840 0.254 0.000 0.824 34 L CB 1.659 43.889 42.059 0.285 0.000 1.221 34 L HN -0.067 nan 8.230 nan 0.000 0.418 35 I N 4.974 125.658 120.570 0.189 0.000 2.330 35 I HA 0.369 4.539 4.170 -0.000 0.000 0.286 35 I C -2.295 173.891 176.117 0.115 0.000 1.025 35 I CA -2.736 58.635 61.300 0.118 0.000 1.197 35 I CB 0.984 39.029 38.000 0.075 0.000 1.358 35 I HN 0.211 nan 8.210 nan 0.000 0.467 36 P HA 0.284 nan 4.420 nan 0.000 0.279 36 P C -0.504 176.811 177.300 0.024 0.000 1.239 36 P CA -0.315 62.829 63.100 0.074 0.000 0.789 36 P CB 1.274 32.991 31.700 0.027 0.000 0.933 37 V N 3.352 123.282 119.914 0.028 0.000 2.357 37 V HA 0.602 4.722 4.120 -0.000 0.000 0.281 37 V C 0.776 176.866 176.094 -0.007 0.000 1.015 37 V CA 0.464 62.765 62.300 0.002 0.000 0.827 37 V CB 0.285 32.112 31.823 0.007 0.000 1.018 37 V HN 1.008 nan 8.190 nan 0.000 0.432 38 G N 5.442 114.232 108.800 -0.018 0.000 2.498 38 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.251 38 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.251 38 G C -0.044 174.853 174.900 -0.006 0.000 1.170 38 G CA 0.474 45.563 45.100 -0.019 0.000 0.944 38 G HN 1.088 nan 8.290 nan 0.000 0.567 39 D N -0.531 119.867 120.400 -0.003 0.000 2.692 39 D HA 0.224 4.864 4.640 -0.000 0.000 0.290 39 D C 0.626 176.935 176.300 0.015 0.000 1.455 39 D CA 0.535 54.542 54.000 0.012 0.000 0.796 39 D CB -1.147 39.658 40.800 0.008 0.000 1.131 39 D HN 0.904 nan 8.370 nan 0.000 0.467 40 N N -1.361 117.342 118.700 0.004 0.000 2.116 40 N HA 0.089 4.829 4.740 -0.000 0.000 0.230 40 N C -0.722 174.788 175.510 0.000 0.000 1.326 40 N CA -0.458 52.590 53.050 -0.004 0.000 0.867 40 N CB 0.995 39.459 38.487 -0.038 0.000 1.174 40 N HN -0.131 nan 8.380 nan 0.000 0.506 41 T N 0.869 115.434 114.554 0.018 0.000 2.952 41 T HA 0.407 4.757 4.350 -0.000 0.000 0.305 41 T C -1.335 173.412 174.700 0.078 0.000 1.064 41 T CA -0.436 61.684 62.100 0.034 0.000 1.008 41 T CB 2.858 71.723 68.868 -0.006 0.000 1.078 41 T HN -0.087 nan 8.240 nan 0.000 0.459 42 V N 3.067 123.047 119.914 0.110 0.000 2.577 42 V HA 0.507 4.627 4.120 -0.000 0.000 0.303 42 V C -0.540 175.639 176.094 0.142 0.000 1.042 42 V CA -0.765 61.622 62.300 0.144 0.000 0.872 42 V CB 2.080 34.007 31.823 0.172 0.000 0.998 42 V HN 0.743 nan 8.190 nan 0.000 0.423 43 V N 3.966 123.962 119.914 0.136 0.000 2.347 43 V HA 0.654 4.774 4.120 -0.000 0.000 0.280 43 V C 0.794 176.964 176.094 0.127 0.000 1.021 43 V CA -0.277 62.100 62.300 0.129 0.000 0.847 43 V CB 1.581 33.467 31.823 0.105 0.000 0.990 43 V HN 0.949 nan 8.190 nan 0.000 0.444 44 G N 5.473 114.348 108.800 0.124 0.000 2.332 44 G HA2 0.709 4.669 3.960 -0.000 0.000 0.310 44 G HA3 0.709 4.669 3.960 -0.000 0.000 0.310 44 G C -0.768 174.191 174.900 0.097 0.000 1.123 44 G CA -0.384 44.786 45.100 0.117 0.000 0.873 44 G HN 0.619 nan 8.290 nan 0.000 0.460 45 I N 1.754 122.382 120.570 0.097 0.000 2.465 45 I HA 0.427 4.597 4.170 -0.000 0.000 0.291 45 I C 0.142 176.318 176.117 0.099 0.000 1.014 45 I CA -0.714 60.634 61.300 0.081 0.000 1.093 45 I CB 2.418 40.463 38.000 0.074 0.000 1.267 45 I HN 0.578 nan 8.210 nan 0.000 0.431 46 S N 3.558 119.317 115.700 0.098 0.000 2.599 46 S HA 1.014 5.484 4.470 -0.000 0.000 0.294 46 S C -0.117 174.566 174.600 0.139 0.000 1.094 46 S CA -0.082 58.194 58.200 0.127 0.000 0.931 46 S CB 2.368 65.655 63.200 0.144 0.000 1.093 46 S HN 1.296 nan 8.310 nan 0.000 0.488 47 G N 1.238 110.139 108.800 0.169 0.000 2.384 47 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.200 47 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.200 47 G C -1.048 173.967 174.900 0.192 0.000 1.205 47 G CA -0.200 45.032 45.100 0.220 0.000 1.116 47 G HN 1.089 nan 8.290 nan 0.000 0.547 48 D N 0.738 121.268 120.400 0.217 0.000 2.401 48 D HA 0.356 4.996 4.640 -0.000 0.000 0.254 48 D C 1.906 178.282 176.300 0.126 0.000 1.192 48 D CA -0.374 53.711 54.000 0.142 0.000 0.885 48 D CB 0.287 41.170 40.800 0.138 0.000 1.147 48 D HN 0.326 nan 8.370 nan 0.000 0.478 49 I N 2.941 123.578 120.570 0.111 0.000 2.315 49 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 49 I C 2.408 178.571 176.117 0.077 0.000 1.117 49 I CA 0.996 62.354 61.300 0.096 0.000 1.404 49 I CB -1.537 36.520 38.000 0.096 0.000 1.071 49 I HN 0.588 nan 8.210 nan 0.000 0.419 50 S N 0.650 116.393 115.700 0.071 0.000 2.382 50 S HA -0.196 4.274 4.470 -0.000 0.000 0.228 50 S C 1.598 176.250 174.600 0.086 0.000 1.027 50 S CA 1.428 59.664 58.200 0.060 0.000 0.991 50 S CB -0.380 62.848 63.200 0.046 0.000 0.823 50 S HN 0.361 nan 8.310 nan 0.000 0.469 51 D N 1.081 121.540 120.400 0.098 0.000 2.149 51 D HA 0.008 4.648 4.640 -0.000 0.000 0.201 51 D C 1.868 178.257 176.300 0.149 0.000 0.972 51 D CA 1.065 55.142 54.000 0.128 0.000 0.835 51 D CB -0.423 40.452 40.800 0.125 0.000 0.966 51 D HN 0.486 nan 8.370 nan 0.000 0.476 52 M N 0.430 120.098 119.600 0.113 0.000 2.080 52 M HA -0.237 4.243 4.480 -0.000 0.000 0.260 52 M C 1.839 178.186 176.300 0.078 0.000 1.068 52 M CA 1.561 56.916 55.300 0.091 0.000 1.109 52 M CB -0.009 32.642 32.600 0.085 0.000 1.342 52 M HN -0.085 nan 8.290 nan 0.000 0.405 53 Q N -1.378 118.468 119.800 0.076 0.000 2.226 53 Q HA -0.261 4.079 4.340 -0.000 0.000 0.204 53 Q C 1.863 177.903 176.000 0.066 0.000 0.975 53 Q CA 1.862 57.697 55.803 0.054 0.000 0.866 53 Q CB -0.395 28.368 28.738 0.041 0.000 0.915 53 Q HN 0.717 nan 8.270 nan 0.000 0.440 54 H N 0.552 119.634 119.070 0.020 0.000 2.403 54 H HA -0.004 4.552 4.556 -0.000 0.000 0.298 54 H C 1.765 177.107 175.328 0.024 0.000 1.059 54 H CA 1.138 57.199 56.048 0.020 0.000 1.363 54 H CB 0.132 29.906 29.762 0.020 0.000 1.410 54 H HN 0.097 nan 8.280 nan 0.000 0.528 55 I N 0.700 121.257 120.570 -0.021 0.000 2.394 55 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 55 I C 2.062 178.141 176.117 -0.064 0.000 1.136 55 I CA 1.194 62.457 61.300 -0.062 0.000 1.425 55 I CB -0.735 37.275 38.000 0.017 0.000 1.079 55 I HN 0.486 nan 8.210 nan 0.000 0.425 56 E N 0.798 120.978 120.200 -0.035 0.000 2.051 56 E HA -0.253 4.097 4.350 -0.000 0.000 0.192 56 E C 2.354 178.922 176.600 -0.054 0.000 0.991 56 E CA 1.138 57.523 56.400 -0.025 0.000 0.799 56 E CB -0.086 29.609 29.700 -0.008 0.000 0.748 56 E HN 0.334 nan 8.360 nan 0.000 0.449 57 R N 0.645 121.093 120.500 -0.086 0.000 2.096 57 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 57 R C 2.421 178.655 176.300 -0.110 0.000 1.127 57 R CA 0.865 56.909 56.100 -0.093 0.000 0.968 57 R CB -0.124 30.119 30.300 -0.094 0.000 0.861 57 R HN 0.161 nan 8.270 nan 0.000 0.440 58 L N 0.473 121.599 121.223 -0.163 0.000 2.046 58 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 58 L C 2.405 179.271 176.870 -0.006 0.000 1.077 58 L CA 1.218 56.015 54.840 -0.071 0.000 0.747 58 L CB -0.422 41.614 42.059 -0.039 0.000 0.896 58 L HN 0.288 nan 8.230 nan 0.000 0.432 59 L N -0.385 120.835 121.223 -0.004 0.000 2.083 59 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 59 L C 2.638 179.477 176.870 -0.052 0.000 1.083 59 L CA 1.352 56.188 54.840 -0.006 0.000 0.752 59 L CB -0.429 41.636 42.059 0.010 0.000 0.899 59 L HN 0.215 nan 8.230 nan 0.000 0.433 60 K N 0.014 120.380 120.400 -0.056 0.000 2.057 60 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 60 K C 1.681 178.224 176.600 -0.095 0.000 1.049 60 K CA 1.769 58.015 56.287 -0.069 0.000 0.931 60 K CB -0.171 32.294 32.500 -0.058 0.000 0.714 60 K HN 0.235 nan 8.250 nan 0.000 0.440 61 D N 1.003 121.345 120.400 -0.096 0.000 2.144 61 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 61 D C 1.762 177.955 176.300 -0.179 0.000 0.984 61 D CA 0.696 54.623 54.000 -0.123 0.000 0.834 61 D CB -0.087 40.660 40.800 -0.088 0.000 0.955 61 D HN 0.047 nan 8.370 nan 0.000 0.465 62 L N 0.275 121.385 121.223 -0.188 0.000 2.012 62 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 62 L C 2.177 178.922 176.870 -0.209 0.000 1.073 62 L CA 0.999 55.685 54.840 -0.256 0.000 0.748 62 L CB -0.165 41.721 42.059 -0.288 0.000 0.891 62 L HN 0.021 nan 8.230 nan 0.000 0.431 63 V N -0.673 119.144 119.914 -0.162 0.000 2.295 63 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 63 V C 2.511 178.486 176.094 -0.198 0.000 1.049 63 V CA 2.342 64.556 62.300 -0.143 0.000 1.024 63 V CB -0.735 31.026 31.823 -0.103 0.000 0.648 63 V HN 0.506 nan 8.190 nan 0.000 0.447 64 T N -0.618 113.791 114.554 -0.242 0.000 2.652 64 T HA -0.252 4.098 4.350 -0.000 0.000 0.267 64 T C 1.921 176.211 174.700 -0.684 0.000 1.039 64 T CA 1.931 63.806 62.100 -0.375 0.000 1.153 64 T CB -0.254 68.418 68.868 -0.325 0.000 0.863 64 T HN 0.461 nan 8.240 nan 0.000 0.428 65 E N 1.048 120.895 120.200 -0.589 0.000 2.085 65 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 65 E C 2.063 178.455 176.600 -0.348 0.000 0.994 65 E CA 1.168 57.229 56.400 -0.565 0.000 0.801 65 E CB -0.308 29.227 29.700 -0.275 0.000 0.743 65 E HN 0.396 nan 8.360 nan 0.000 0.453 66 N N -0.584 117.967 118.700 -0.248 0.000 2.289 66 N HA -0.129 4.611 4.740 -0.000 0.000 0.184 66 N C 1.392 176.843 175.510 -0.099 0.000 1.016 66 N CA 1.325 54.291 53.050 -0.140 0.000 0.872 66 N CB -0.168 38.255 38.487 -0.107 0.000 0.973 66 N HN 0.218 nan 8.380 nan 0.000 0.433 67 A N -0.542 122.189 122.820 -0.148 0.000 1.968 67 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 67 A C 0.759 178.386 177.584 0.072 0.000 1.169 67 A CA 0.581 52.584 52.037 -0.056 0.000 0.638 67 A CB -0.890 18.064 19.000 -0.076 0.000 0.812 67 A HN 0.410 nan 8.150 nan 0.000 0.446 68 Y N 0.975 121.259 120.300 -0.028 0.000 2.810 68 Y HA -0.028 4.522 4.550 0.000 0.000 0.356 68 Y C 1.072 176.958 175.900 -0.023 0.000 1.199 68 Y CA -0.459 57.626 58.100 -0.025 0.000 1.280 68 Y CB -1.944 36.499 38.460 -0.028 0.000 1.235 68 Y HN 0.287 nan 8.280 nan 0.000 0.474 69 L N -1.179 120.052 121.223 0.012 0.000 4.571 69 L HA -0.335 4.005 4.340 -0.000 0.000 0.543 69 L C 1.142 178.019 176.870 0.012 0.000 0.906 69 L CA 0.603 55.450 54.840 0.012 0.000 0.931 69 L CB -1.560 40.508 42.059 0.013 0.000 1.866 69 L HN 0.390 nan 8.230 nan 0.000 1.040 70 A N -0.284 122.541 122.820 0.009 0.000 2.526 70 A HA 0.394 4.714 4.320 -0.000 0.000 0.287 70 A C 0.988 178.572 177.584 -0.000 0.000 1.232 70 A CA 1.156 53.194 52.037 0.003 0.000 0.900 70 A CB -0.093 18.904 19.000 -0.004 0.000 1.077 70 A HN 0.651 nan 8.150 nan 0.000 0.535 71 A N 2.432 125.284 122.820 0.053 0.000 2.134 71 A HA 0.634 4.954 4.320 -0.000 0.000 0.169 71 A C 1.285 178.914 177.584 0.076 0.000 1.465 71 A CA 0.925 52.983 52.037 0.035 0.000 1.855 71 A CB -1.125 17.876 19.000 0.003 0.000 1.812 71 A HN 2.344 nan 8.150 nan 0.000 0.866 75 E N 2.823 122.770 120.200 -0.422 0.000 2.283 75 E HA 0.294 4.644 4.350 -0.000 0.000 0.267 75 E C -1.855 174.437 176.600 -0.513 0.000 1.045 75 E CA -1.711 54.279 56.400 -0.683 0.000 0.884 75 E CB 1.583 30.458 29.700 -1.374 0.000 1.106 75 E HN 0.260 nan 8.360 nan 0.000 0.408 76 P HA -0.148 nan 4.420 nan 0.000 0.217 76 P C 1.368 178.171 177.300 -0.828 0.000 1.150 76 P CA 1.571 64.354 63.100 -0.528 0.000 0.832 76 P CB 0.212 31.609 31.700 -0.504 0.000 0.787 77 S N -2.199 112.926 115.700 -0.959 0.000 2.423 77 S HA -0.198 4.272 4.470 -0.000 0.000 0.231 77 S C 1.778 176.351 174.600 -0.045 0.000 1.014 77 S CA 1.025 58.825 58.200 -0.667 0.000 0.965 77 S CB -1.592 61.442 63.200 -0.276 0.000 0.785 77 S HN 0.040 nan 8.310 nan 0.000 0.495 78 Y N 2.160 122.384 120.300 -0.127 0.000 2.163 78 Y HA 0.117 4.667 4.550 0.000 0.000 0.288 78 Y C 2.578 178.484 175.900 0.010 0.000 1.136 78 Y CA -0.578 57.502 58.100 -0.034 0.000 1.147 78 Y CB -1.113 37.312 38.460 -0.059 0.000 0.987 78 Y HN 0.187 nan 8.280 nan 0.000 0.509 79 I N -0.530 120.116 120.570 0.126 0.000 2.151 79 I HA -0.350 3.820 4.170 -0.000 0.000 0.243 79 I C 2.395 178.613 176.117 0.168 0.000 1.080 79 I CA 1.610 62.982 61.300 0.119 0.000 1.339 79 I CB -1.601 36.427 38.000 0.047 0.000 1.039 79 I HN 0.169 nan 8.210 nan 0.000 0.409 80 F N 2.063 122.019 119.950 0.010 0.000 2.075 80 F HA -0.241 4.286 4.527 -0.000 0.000 0.297 80 F C 2.592 178.460 175.800 0.113 0.000 1.113 80 F CA 2.015 60.068 58.000 0.088 0.000 1.218 80 F CB -0.241 38.878 39.000 0.199 0.000 0.984 80 F HN 0.004 nan 8.300 nan 0.000 0.472 81 E N -0.579 119.763 120.200 0.238 0.000 2.160 81 E HA -0.277 4.073 4.350 -0.000 0.000 0.195 81 E C 1.993 178.601 176.600 0.013 0.000 0.991 81 E CA 1.629 58.107 56.400 0.130 0.000 0.810 81 E CB -0.740 29.101 29.700 0.235 0.000 0.742 81 E HN 0.631 nan 8.360 nan 0.000 0.466 82 Y N 0.518 120.784 120.300 -0.057 0.000 2.089 82 Y HA -0.155 4.395 4.550 -0.000 0.000 0.282 82 Y C 1.847 177.676 175.900 -0.118 0.000 1.139 82 Y CA 1.836 59.897 58.100 -0.065 0.000 1.123 82 Y CB -0.577 37.860 38.460 -0.039 0.000 0.980 82 Y HN 0.029 nan 8.280 nan 0.000 0.493 83 L N -0.021 121.022 121.223 -0.301 0.000 2.012 83 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 83 L C 2.802 179.415 176.870 -0.428 0.000 1.073 83 L CA 1.374 55.964 54.840 -0.416 0.000 0.748 83 L CB -1.203 40.698 42.059 -0.262 0.000 0.891 83 L HN 0.388 nan 8.230 nan 0.000 0.431 84 A N -0.367 122.130 122.820 -0.539 0.000 1.883 84 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 84 A C 2.359 179.805 177.584 -0.229 0.000 1.186 84 A CA 2.533 54.291 52.037 -0.466 0.000 0.624 84 A CB -1.012 17.631 19.000 -0.594 0.000 0.822 84 A HN 0.412 nan 8.150 nan 0.000 0.444 85 T N -0.375 114.059 114.554 -0.200 0.000 2.684 85 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 85 T C 1.890 176.525 174.700 -0.108 0.000 1.036 85 T CA 1.694 63.735 62.100 -0.098 0.000 1.148 85 T CB -0.481 68.344 68.868 -0.071 0.000 0.863 85 T HN 0.170 nan 8.240 nan 0.000 0.436 86 V N 1.743 121.507 119.914 -0.250 0.000 2.295 86 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 86 V C 2.615 178.628 176.094 -0.136 0.000 1.049 86 V CA 1.386 63.551 62.300 -0.225 0.000 1.024 86 V CB -0.569 31.033 31.823 -0.368 0.000 0.648 86 V HN 0.425 nan 8.190 nan 0.000 0.447 87 M N -1.009 118.503 119.600 -0.146 0.000 2.108 87 M HA -0.223 4.257 4.480 -0.000 0.000 0.261 87 M C 2.218 178.494 176.300 -0.039 0.000 1.066 87 M CA 1.943 57.181 55.300 -0.103 0.000 1.107 87 M CB -1.350 31.170 32.600 -0.133 0.000 1.356 87 M HN 0.499 nan 8.290 nan 0.000 0.406 88 Y N 0.902 121.125 120.300 -0.128 0.000 2.293 88 Y HA -0.210 4.340 4.550 -0.000 0.000 0.291 88 Y C 2.481 178.339 175.900 -0.071 0.000 1.137 88 Y CA 1.509 59.556 58.100 -0.089 0.000 1.202 88 Y CB 0.018 38.434 38.460 -0.073 0.000 0.990 88 Y HN 0.330 nan 8.280 nan 0.000 0.537 89 Q N -0.423 119.325 119.800 -0.087 0.000 2.079 89 Q HA -0.176 4.164 4.340 -0.000 0.000 0.200 89 Q C 2.246 178.148 176.000 -0.163 0.000 0.974 89 Q CA 1.090 56.811 55.803 -0.137 0.000 0.840 89 Q CB -0.066 28.638 28.738 -0.056 0.000 0.898 89 Q HN 0.317 nan 8.270 nan 0.000 0.430 90 R N 1.128 121.553 120.500 -0.125 0.000 2.096 90 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 90 R C 1.017 177.239 176.300 -0.131 0.000 1.127 90 R CA 0.854 56.891 56.100 -0.105 0.000 0.968 90 R CB -0.601 29.653 30.300 -0.077 0.000 0.861 90 R HN 0.218 nan 8.270 nan 0.000 0.440 91 R N 1.574 121.967 120.500 -0.178 0.000 2.605 91 R HA 0.063 4.403 4.340 -0.000 0.000 0.271 91 R C 0.194 176.360 176.300 -0.223 0.000 1.418 91 R CA 0.354 56.342 56.100 -0.186 0.000 1.102 91 R CB -0.028 30.162 30.300 -0.185 0.000 1.131 91 R HN -0.143 nan 8.270 nan 0.000 0.554 92 M N 2.508 122.066 119.600 -0.069 0.000 2.738 92 M HA 0.147 4.627 4.480 -0.000 0.000 0.295 92 M C -0.276 176.018 176.300 -0.010 0.000 1.266 92 M CA 0.155 55.432 55.300 -0.037 0.000 0.985 92 M CB -0.882 31.705 32.600 -0.022 0.000 1.365 92 M HN 0.793 nan 8.290 nan 0.000 0.492 93 N N 1.675 120.364 118.700 -0.019 0.000 2.716 93 N HA 0.208 4.948 4.740 -0.000 0.000 0.245 93 N C -2.984 172.527 175.510 0.002 0.000 1.495 93 N CA -0.907 52.148 53.050 0.009 0.000 0.759 93 N CB 2.107 40.590 38.487 -0.007 0.000 1.261 93 N HN -0.027 nan 8.380 nan 0.000 0.515 94 P HA 0.151 nan 4.420 nan 0.000 0.274 94 P C -0.483 176.850 177.300 0.055 0.000 1.246 94 P CA -0.376 62.716 63.100 -0.014 0.000 0.795 94 P CB 1.675 33.307 31.700 -0.114 0.000 1.006 95 L N 1.615 122.846 121.223 0.013 0.000 2.259 95 L HA 0.235 4.575 4.340 -0.000 0.000 0.288 95 L C 0.923 177.846 176.870 0.088 0.000 1.051 95 L CA -0.531 54.346 54.840 0.063 0.000 0.824 95 L CB 0.246 42.323 42.059 0.030 0.000 1.206 95 L HN 0.479 nan 8.230 nan 0.000 0.429 96 W N 5.600 126.895 121.300 -0.008 0.000 1.160 96 W HA 0.039 4.699 4.660 -0.000 0.000 0.525 96 W C -0.476 176.051 176.519 0.013 0.000 0.583 96 W CA 0.070 57.418 57.345 0.004 0.000 2.494 96 W CB -0.256 29.211 29.460 0.011 0.000 1.262 96 W HN 0.658 nan 8.180 nan 0.000 0.206 97 N N 0.950 119.683 118.700 0.054 0.000 2.697 97 N HA 0.706 5.446 4.740 -0.000 0.000 0.272 97 N C -1.347 174.130 175.510 -0.055 0.000 1.381 97 N CA -0.809 52.269 53.050 0.047 0.000 0.797 97 N CB 1.420 39.931 38.487 0.040 0.000 1.523 97 N HN -0.031 nan 8.380 nan 0.000 0.518 98 A N 0.564 123.358 122.820 -0.043 0.000 2.353 98 A HA 0.752 5.072 4.320 -0.000 0.000 0.299 98 A C -1.228 176.260 177.584 -0.160 0.000 1.089 98 A CA -0.392 51.552 52.037 -0.155 0.000 0.736 98 A CB 0.161 19.189 19.000 0.047 0.000 1.195 98 A HN 0.593 nan 8.150 nan 0.000 0.447 99 I N 2.923 123.291 120.570 -0.336 0.000 2.569 99 I HA 0.498 4.668 4.170 -0.000 0.000 0.296 99 I C -0.779 175.272 176.117 -0.110 0.000 1.028 99 I CA -0.648 60.556 61.300 -0.160 0.000 1.082 99 I CB 2.013 39.941 38.000 -0.120 0.000 1.264 99 I HN 0.409 nan 8.210 nan 0.000 0.429 100 I N 6.031 126.637 120.570 0.061 0.000 2.447 100 I HA 0.344 4.514 4.170 -0.000 0.000 0.287 100 I C -0.522 175.707 176.117 0.187 0.000 1.023 100 I CA -0.659 60.732 61.300 0.151 0.000 1.083 100 I CB 1.888 39.987 38.000 0.166 0.000 1.245 100 I HN 0.137 nan 8.210 nan 0.000 0.434 101 V N 5.786 125.866 119.914 0.277 0.000 2.347 101 V HA 0.679 4.799 4.120 -0.000 0.000 0.280 101 V C 0.418 176.709 176.094 0.328 0.000 1.021 101 V CA -0.474 62.025 62.300 0.330 0.000 0.847 101 V CB 1.448 33.585 31.823 0.524 0.000 0.990 101 V HN 0.853 nan 8.190 nan 0.000 0.444 102 A N 3.932 126.896 122.820 0.239 0.000 2.342 102 A HA 1.036 5.356 4.320 -0.000 0.000 0.323 102 A C 0.179 177.873 177.584 0.183 0.000 1.125 102 A CA 0.099 52.259 52.037 0.205 0.000 0.785 102 A CB 1.780 20.861 19.000 0.136 0.000 1.221 102 A HN 1.332 nan 8.150 nan 0.000 0.463 103 G N -0.796 108.113 108.800 0.182 0.000 2.342 103 G HA2 0.527 4.487 3.960 -0.000 0.000 0.297 103 G HA3 0.527 4.487 3.960 -0.000 0.000 0.297 103 G C -1.912 173.036 174.900 0.080 0.000 1.313 103 G CA -0.228 44.933 45.100 0.101 0.000 0.830 103 G HN 1.210 nan 8.290 nan 0.000 0.506 104 V N 1.543 121.469 119.914 0.019 0.000 2.409 104 V HA 0.353 4.473 4.120 -0.000 0.000 0.291 104 V C 0.784 176.854 176.094 -0.040 0.000 1.020 104 V CA -0.623 61.674 62.300 -0.005 0.000 0.848 104 V CB 1.454 33.265 31.823 -0.021 0.000 0.990 104 V HN 0.773 nan 8.190 nan 0.000 0.430 105 Q N 3.683 123.461 119.800 -0.037 0.000 1.965 105 Q HA -0.073 4.267 4.340 -0.000 0.000 0.200 105 Q C 2.185 178.142 176.000 -0.072 0.000 0.981 105 Q CA 1.853 57.604 55.803 -0.086 0.000 0.834 105 Q CB -0.457 28.250 28.738 -0.052 0.000 0.900 105 Q HN 0.983 nan 8.270 nan 0.000 0.426 106 G N 1.431 110.217 108.800 -0.023 0.000 2.498 106 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.219 106 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.219 106 G C 0.156 175.037 174.900 -0.031 0.000 1.119 106 G CA 0.230 45.315 45.100 -0.025 0.000 0.766 106 G HN 0.231 nan 8.290 nan 0.000 0.552 107 D N 0.556 120.943 120.400 -0.021 0.000 2.449 107 D HA 0.243 4.883 4.640 -0.000 0.000 0.236 107 D C 0.574 176.866 176.300 -0.012 0.000 1.149 107 D CA 0.406 54.396 54.000 -0.018 0.000 0.878 107 D CB 0.594 41.396 40.800 0.002 0.000 1.198 107 D HN 0.193 nan 8.370 nan 0.000 0.446 108 Q N 0.460 120.240 119.800 -0.034 0.000 2.299 108 Q HA 0.494 4.834 4.340 -0.000 0.000 0.246 108 Q C -0.799 175.219 176.000 0.031 0.000 0.935 108 Q CA -0.243 55.538 55.803 -0.036 0.000 0.887 108 Q CB 0.983 29.656 28.738 -0.108 0.000 1.223 108 Q HN 0.396 nan 8.270 nan 0.000 0.439 109 F N 2.548 122.444 119.950 -0.090 0.000 2.536 109 F HA 0.598 5.125 4.527 -0.000 0.000 0.322 109 F C -1.878 173.873 175.800 -0.082 0.000 1.144 109 F CA -1.071 56.873 58.000 -0.094 0.000 0.924 109 F CB 1.041 39.986 39.000 -0.093 0.000 1.181 109 F HN 0.430 nan 8.300 nan 0.000 0.438 110 L N 7.148 127.997 121.223 -0.624 0.000 2.555 110 L HA 0.590 4.930 4.340 -0.000 0.000 0.264 110 L C -1.350 175.172 176.870 -0.580 0.000 0.972 110 L CA -0.195 54.424 54.840 -0.369 0.000 0.876 110 L CB 1.407 43.366 42.059 -0.167 0.000 1.216 110 L HN 0.761 nan 8.230 nan 0.000 0.415 111 R N 2.849 123.049 120.500 -0.499 0.000 2.740 111 R HA 0.487 4.827 4.340 -0.000 0.000 0.273 111 R C -2.021 174.262 176.300 -0.027 0.000 0.998 111 R CA -0.732 55.066 56.100 -0.505 0.000 0.900 111 R CB 2.028 31.553 30.300 -1.292 0.000 1.223 111 R HN 0.589 nan 8.270 nan 0.000 0.466 112 Y N 2.812 123.041 120.300 -0.119 0.000 2.409 112 Y HA 0.691 5.241 4.550 -0.000 0.000 0.339 112 Y C -1.536 174.359 175.900 -0.009 0.000 1.033 112 Y CA -0.636 57.418 58.100 -0.077 0.000 1.094 112 Y CB 1.867 40.110 38.460 -0.361 0.000 1.210 112 Y HN 0.335 nan 8.280 nan 0.000 0.456 113 V N 6.434 126.052 119.914 -0.493 0.000 2.932 113 V HA 0.544 4.664 4.120 -0.000 0.000 0.307 113 V C -1.785 173.889 176.094 -0.699 0.000 1.147 113 V CA -0.432 61.616 62.300 -0.420 0.000 0.951 113 V CB 1.931 33.574 31.823 -0.300 0.000 1.031 113 V HN 1.060 nan 8.190 nan 0.000 0.426 114 N N 4.198 122.640 118.700 -0.430 0.000 3.038 114 N HA 0.380 5.120 4.740 -0.000 0.000 0.307 114 N C 0.843 176.242 175.510 -0.184 0.000 1.441 114 N CA -0.318 52.543 53.050 -0.316 0.000 0.772 114 N CB 0.912 39.294 38.487 -0.175 0.000 1.651 114 N HN 0.778 nan 8.380 nan 0.000 0.593 115 L N -2.077 119.027 121.223 -0.198 0.000 2.263 115 L HA 0.020 4.360 4.340 -0.000 0.000 0.216 115 L C 0.899 177.660 176.870 -0.182 0.000 1.111 115 L CA 1.440 56.141 54.840 -0.232 0.000 0.773 115 L CB -0.515 41.279 42.059 -0.440 0.000 0.906 115 L HN 0.445 nan 8.230 nan 0.000 0.439 116 L N 0.436 121.589 121.223 -0.117 0.000 2.509 116 L HA 0.250 4.590 4.340 -0.000 0.000 0.222 116 L C 1.683 178.595 176.870 0.070 0.000 1.123 116 L CA 0.592 55.408 54.840 -0.041 0.000 0.856 116 L CB -0.313 41.743 42.059 -0.004 0.000 0.985 116 L HN 0.641 nan 8.230 nan 0.000 0.456 117 G N 0.146 108.972 108.800 0.042 0.000 2.157 117 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.248 117 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.248 117 G C 0.245 175.182 174.900 0.061 0.000 0.979 117 G CA 0.030 45.195 45.100 0.108 0.000 0.650 117 G HN 0.087 nan 8.290 nan 0.000 0.529 118 V N 1.785 121.740 119.914 0.069 0.000 2.637 118 V HA 0.622 4.742 4.120 -0.000 0.000 0.296 118 V C 0.961 177.105 176.094 0.083 0.000 1.046 118 V CA 0.860 63.222 62.300 0.103 0.000 1.066 118 V CB 1.294 33.224 31.823 0.178 0.000 0.968 118 V HN 0.966 nan 8.190 nan 0.000 0.483 119 T N 2.423 117.039 114.554 0.104 0.000 2.909 119 T HA 0.841 5.191 4.350 -0.000 0.000 0.299 119 T C -1.120 173.652 174.700 0.119 0.000 1.073 119 T CA -0.670 61.489 62.100 0.099 0.000 0.999 119 T CB 2.064 71.102 68.868 0.283 0.000 1.098 119 T HN 0.865 nan 8.240 nan 0.000 0.477 120 Y N -1.775 118.631 120.300 0.176 0.000 2.662 120 Y HA 0.793 5.343 4.550 -0.000 0.000 0.334 120 Y C -1.072 174.794 175.900 -0.057 0.000 1.185 120 Y CA -1.329 56.783 58.100 0.019 0.000 1.074 120 Y CB 0.734 39.176 38.460 -0.030 0.000 1.330 120 Y HN 0.740 nan 8.280 nan 0.000 0.458 121 S N 0.927 116.699 115.700 0.121 0.000 2.542 121 S HA 0.861 5.331 4.470 -0.000 0.000 0.293 121 S C -1.199 173.392 174.600 -0.015 0.000 1.089 121 S CA -0.599 57.582 58.200 -0.031 0.000 0.961 121 S CB 1.848 64.935 63.200 -0.190 0.000 1.062 121 S HN 0.877 nan 8.310 nan 0.000 0.483 122 S N 1.106 116.781 115.700 -0.042 0.000 2.552 122 S HA 0.499 4.969 4.470 -0.000 0.000 0.272 122 S C -2.531 172.036 174.600 -0.056 0.000 1.150 122 S CA -1.100 57.068 58.200 -0.052 0.000 0.849 122 S CB 1.129 64.296 63.200 -0.054 0.000 1.113 122 S HN 0.308 nan 8.310 nan 0.000 0.458 123 P HA -0.004 nan 4.420 nan 0.000 0.218 123 P C 0.326 177.613 177.300 -0.021 0.000 1.146 123 P CA 1.392 64.468 63.100 -0.040 0.000 0.813 123 P CB -0.030 31.651 31.700 -0.032 0.000 0.778 124 T N -3.262 111.281 114.554 -0.019 0.000 2.900 124 T HA 0.702 5.052 4.350 -0.000 0.000 0.295 124 T C -1.000 173.702 174.700 0.003 0.000 1.044 124 T CA -0.870 61.229 62.100 -0.001 0.000 0.995 124 T CB 1.420 70.286 68.868 -0.004 0.000 1.072 124 T HN -0.210 nan 8.240 nan 0.000 0.473 125 L N 1.193 122.435 121.223 0.031 0.000 2.513 125 L HA 0.829 5.169 4.340 -0.000 0.000 0.261 125 L C -0.658 176.259 176.870 0.078 0.000 0.945 125 L CA -1.134 53.743 54.840 0.061 0.000 0.848 125 L CB 2.181 44.307 42.059 0.112 0.000 1.334 125 L HN 1.124 nan 8.230 nan 0.000 0.407 126 A N 0.892 123.755 122.820 0.071 0.000 2.572 126 A HA 0.894 5.214 4.320 -0.000 0.000 0.295 126 A C -0.580 177.076 177.584 0.120 0.000 1.072 126 A CA -0.462 51.629 52.037 0.091 0.000 0.691 126 A CB 2.120 21.150 19.000 0.050 0.000 1.291 126 A HN 0.629 nan 8.150 nan 0.000 0.404 127 T N -1.033 113.626 114.554 0.176 0.000 2.940 127 T HA 0.722 5.072 4.350 -0.000 0.000 0.288 127 T C 1.025 175.832 174.700 0.178 0.000 1.033 127 T CA 0.567 62.805 62.100 0.229 0.000 1.033 127 T CB 1.145 70.183 68.868 0.284 0.000 1.079 127 T HN 2.642 nan 8.240 nan 0.000 0.496 128 G N 1.494 110.400 108.800 0.176 0.000 2.672 128 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.324 128 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.324 128 G C 0.523 175.537 174.900 0.190 0.000 1.286 128 G CA 0.862 46.075 45.100 0.188 0.000 1.004 128 G HN 0.806 nan 8.290 nan 0.000 0.548 129 F N 2.584 122.644 119.950 0.184 0.000 2.161 129 F HA 0.054 4.581 4.527 -0.000 0.000 0.300 129 F C 2.936 178.832 175.800 0.160 0.000 1.089 129 F CA 2.653 60.779 58.000 0.210 0.000 1.282 129 F CB -0.605 38.479 39.000 0.141 0.000 1.010 129 F HN 0.490 nan 8.300 nan 0.000 0.485 130 G N -1.152 107.829 108.800 0.302 0.000 2.559 130 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.216 130 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.216 130 G C 1.757 176.701 174.900 0.074 0.000 1.126 130 G CA 0.634 45.840 45.100 0.178 0.000 0.778 130 G HN 0.498 nan 8.290 nan 0.000 0.543 131 A N 0.423 123.236 122.820 -0.012 0.000 1.929 131 A HA 0.062 4.382 4.320 -0.000 0.000 0.216 131 A C 2.027 179.448 177.584 -0.271 0.000 1.176 131 A CA 1.618 53.541 52.037 -0.189 0.000 0.628 131 A CB -0.410 18.391 19.000 -0.332 0.000 0.816 131 A HN 0.484 nan 8.150 nan 0.000 0.444 132 H N -1.469 117.583 119.070 -0.030 0.000 2.415 132 H HA 0.213 4.769 4.556 -0.000 0.000 0.297 132 H C 1.990 177.328 175.328 0.016 0.000 1.048 132 H CA 1.589 57.610 56.048 -0.045 0.000 1.365 132 H CB 0.004 29.685 29.762 -0.135 0.000 1.421 132 H HN 0.379 nan 8.280 nan 0.000 0.533 133 M N -0.824 118.890 119.600 0.191 0.000 2.615 133 M HA 0.242 4.722 4.480 -0.000 0.000 0.262 133 M C 2.261 178.619 176.300 0.097 0.000 1.198 133 M CA 0.648 56.044 55.300 0.161 0.000 1.165 133 M CB 0.465 33.206 32.600 0.235 0.000 1.310 133 M HN 0.300 nan 8.290 nan 0.000 0.494 134 A N 1.041 123.911 122.820 0.083 0.000 1.855 134 A HA -0.077 4.243 4.320 -0.000 0.000 0.213 134 A C 1.834 179.431 177.584 0.021 0.000 1.195 134 A CA 1.291 53.355 52.037 0.045 0.000 0.610 134 A CB -0.694 18.331 19.000 0.042 0.000 0.837 134 A HN 0.372 nan 8.150 nan 0.000 0.444 135 N N 0.343 119.046 118.700 0.005 0.000 2.060 135 N HA -0.145 4.595 4.740 -0.000 0.000 0.195 135 N C -0.773 174.728 175.510 -0.014 0.000 1.028 135 N CA 2.081 55.120 53.050 -0.018 0.000 0.861 135 N CB -1.574 36.880 38.487 -0.055 0.000 1.029 135 N HN 0.300 nan 8.380 nan 0.000 0.428 136 P HA -0.064 nan 4.420 nan 0.000 0.216 136 P C 1.654 178.955 177.300 0.002 0.000 1.150 136 P CA 0.861 63.959 63.100 -0.003 0.000 0.837 136 P CB 0.036 31.742 31.700 0.010 0.000 0.786 137 L N -1.534 119.695 121.223 0.009 0.000 2.007 137 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 137 L C 2.460 179.332 176.870 0.004 0.000 1.073 137 L CA 1.281 56.126 54.840 0.008 0.000 0.744 137 L CB -1.168 40.899 42.059 0.013 0.000 0.898 137 L HN -0.084 nan 8.230 nan 0.000 0.435 138 L N -0.378 120.847 121.223 0.005 0.000 2.079 138 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 138 L C 2.646 179.517 176.870 0.001 0.000 1.081 138 L CA 1.306 56.149 54.840 0.006 0.000 0.752 138 L CB -0.626 41.439 42.059 0.009 0.000 0.896 138 L HN 0.249 nan 8.230 nan 0.000 0.433 139 R N 0.172 120.669 120.500 -0.006 0.000 2.285 139 R HA -0.095 4.245 4.340 -0.000 0.000 0.213 139 R C 1.972 178.267 176.300 -0.009 0.000 1.068 139 R CA 0.630 56.722 56.100 -0.012 0.000 1.004 139 R CB -0.058 30.228 30.300 -0.023 0.000 0.873 139 R HN 0.346 nan 8.270 nan 0.000 0.467 140 K N 0.012 120.409 120.400 -0.005 0.000 2.432 140 K HA 0.050 4.370 4.320 -0.000 0.000 0.196 140 K C 0.407 177.006 176.600 -0.001 0.000 1.038 140 K CA 0.309 56.593 56.287 -0.004 0.000 0.986 140 K CB 0.489 32.987 32.500 -0.003 0.000 0.782 140 K HN -0.056 nan 8.250 nan 0.000 0.485 145 K N 0.866 121.282 120.400 0.028 0.000 2.404 145 K HA 0.242 4.562 4.320 -0.000 0.000 0.194 145 K C -0.057 176.566 176.600 0.039 0.000 1.023 145 K CA 0.541 56.845 56.287 0.028 0.000 1.094 145 K CB 0.602 33.112 32.500 0.017 0.000 0.841 145 K HN 0.121 nan 8.250 nan 0.000 0.523 146 T N 2.048 116.639 114.554 0.062 0.000 2.758 146 T HA 0.145 4.495 4.350 -0.000 0.000 0.285 146 T C 0.137 174.907 174.700 0.116 0.000 0.981 146 T CA -0.677 61.470 62.100 0.078 0.000 0.965 146 T CB 1.519 70.443 68.868 0.093 0.000 0.927 146 T HN 0.196 nan 8.240 nan 0.000 0.448 147 T N -0.313 114.272 114.554 0.051 0.000 2.902 147 T HA 0.350 4.700 4.350 -0.000 0.000 0.280 147 T C 1.686 176.295 174.700 -0.152 0.000 0.992 147 T CA -0.884 61.224 62.100 0.013 0.000 1.015 147 T CB 0.779 69.641 68.868 -0.010 0.000 1.044 147 T HN 0.187 nan 8.240 nan 0.000 0.520 148 V N 1.495 121.208 119.914 -0.335 0.000 2.392 148 V HA -0.196 3.924 4.120 -0.000 0.000 0.249 148 V C 2.834 178.723 176.094 -0.341 0.000 1.059 148 V CA 1.790 63.682 62.300 -0.681 0.000 1.051 148 V CB -1.371 30.133 31.823 -0.531 0.000 0.658 148 V HN 0.789 nan 8.190 nan 0.000 0.455 149 Q N 0.223 119.913 119.800 -0.183 0.000 1.993 149 Q HA -0.124 4.215 4.340 -0.000 0.000 0.202 149 Q C 2.341 178.288 176.000 -0.088 0.000 0.984 149 Q CA 1.991 57.729 55.803 -0.109 0.000 0.837 149 Q CB -0.946 27.754 28.738 -0.064 0.000 0.902 149 Q HN 0.486 nan 8.270 nan 0.000 0.423 150 V N 0.926 120.797 119.914 -0.070 0.000 2.282 150 V HA -0.344 3.776 4.120 -0.000 0.000 0.249 150 V C 2.167 178.233 176.094 -0.046 0.000 1.057 150 V CA 1.976 64.251 62.300 -0.042 0.000 1.032 150 V CB -1.265 30.545 31.823 -0.021 0.000 0.645 150 V HN 0.478 nan 8.190 nan 0.000 0.447 151 A N -0.490 122.285 122.820 -0.075 0.000 1.865 151 A HA -0.307 4.013 4.320 -0.000 0.000 0.217 151 A C 2.299 179.847 177.584 -0.059 0.000 1.191 151 A CA 2.135 54.138 52.037 -0.057 0.000 0.623 151 A CB -0.651 18.301 19.000 -0.081 0.000 0.826 151 A HN 0.632 nan 8.150 nan 0.000 0.444 152 E N -0.476 119.660 120.200 -0.107 0.000 2.204 152 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 152 E C 1.981 178.568 176.600 -0.022 0.000 0.990 152 E CA 1.296 57.660 56.400 -0.061 0.000 0.821 152 E CB -0.102 29.550 29.700 -0.080 0.000 0.750 152 E HN 0.782 nan 8.360 nan 0.000 0.477 153 E N -0.102 120.081 120.200 -0.029 0.000 2.028 153 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 153 E C 1.986 178.582 176.600 -0.007 0.000 0.988 153 E CA 0.936 57.330 56.400 -0.011 0.000 0.799 153 E CB -0.161 29.530 29.700 -0.014 0.000 0.755 153 E HN 0.312 nan 8.360 nan 0.000 0.447 154 A N 1.576 124.391 122.820 -0.009 0.000 1.873 154 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 154 A C 2.230 179.808 177.584 -0.010 0.000 1.193 154 A CA 1.714 53.748 52.037 -0.005 0.000 0.629 154 A CB -0.877 18.123 19.000 0.000 0.000 0.826 154 A HN 0.385 nan 8.150 nan 0.000 0.447 155 I N -0.405 120.161 120.570 -0.007 0.000 2.208 155 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 155 I C 2.313 178.404 176.117 -0.043 0.000 1.097 155 I CA 1.310 62.602 61.300 -0.014 0.000 1.363 155 I CB -0.308 37.698 38.000 0.010 0.000 1.051 155 I HN 0.176 nan 8.210 nan 0.000 0.413 156 V N 0.935 120.844 119.914 -0.009 0.000 2.515 156 V HA -0.267 3.853 4.120 -0.000 0.000 0.250 156 V C 2.236 178.292 176.094 -0.062 0.000 1.058 156 V CA 1.976 64.275 62.300 -0.002 0.000 1.064 156 V CB -0.902 30.970 31.823 0.080 0.000 0.675 156 V HN 0.549 nan 8.190 nan 0.000 0.461 157 N N 0.579 119.255 118.700 -0.040 0.000 2.142 157 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 157 N C 1.921 177.389 175.510 -0.069 0.000 1.023 157 N CA 1.438 54.463 53.050 -0.042 0.000 0.852 157 N CB 0.027 38.507 38.487 -0.013 0.000 0.998 157 N HN 0.436 nan 8.380 nan 0.000 0.424 158 A N 1.528 124.309 122.820 -0.065 0.000 1.940 158 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 158 A C 2.238 179.753 177.584 -0.116 0.000 1.176 158 A CA 1.184 53.186 52.037 -0.059 0.000 0.631 158 A CB -0.408 18.568 19.000 -0.040 0.000 0.814 158 A HN 0.309 nan 8.150 nan 0.000 0.446 159 M N -0.856 118.611 119.600 -0.222 0.000 2.159 159 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 159 M C 2.185 178.318 176.300 -0.277 0.000 1.063 159 M CA 1.786 56.865 55.300 -0.368 0.000 1.110 159 M CB -1.182 30.910 32.600 -0.847 0.000 1.374 159 M HN 0.635 nan 8.290 nan 0.000 0.411 160 R N 0.247 120.602 120.500 -0.242 0.000 2.062 160 R HA -0.092 4.248 4.340 -0.000 0.000 0.231 160 R C 2.064 178.131 176.300 -0.388 0.000 1.136 160 R CA 1.435 57.360 56.100 -0.293 0.000 0.948 160 R CB -0.238 29.890 30.300 -0.286 0.000 0.845 160 R HN 0.159 nan 8.270 nan 0.000 0.430 161 V N 1.836 121.629 119.914 -0.201 0.000 2.324 161 V HA -0.281 3.839 4.120 -0.000 0.000 0.250 161 V C 2.405 178.512 176.094 0.022 0.000 1.060 161 V CA 1.870 64.166 62.300 -0.007 0.000 1.042 161 V CB -0.450 31.414 31.823 0.068 0.000 0.650 161 V HN 0.371 nan 8.190 nan 0.000 0.450 162 L N -1.473 119.740 121.223 -0.017 0.000 2.131 162 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 162 L C 2.466 179.337 176.870 0.001 0.000 1.092 162 L CA 1.643 56.477 54.840 -0.010 0.000 0.759 162 L CB -0.653 41.398 42.059 -0.013 0.000 0.903 162 L HN 0.401 nan 8.230 nan 0.000 0.435 163 Y N -0.670 119.547 120.300 -0.138 0.000 2.439 163 Y HA -0.202 4.348 4.550 -0.000 0.000 0.292 163 Y C 2.242 178.175 175.900 0.055 0.000 1.130 163 Y CA 0.867 58.921 58.100 -0.077 0.000 1.254 163 Y CB -0.165 38.231 38.460 -0.107 0.000 1.000 163 Y HN 0.056 nan 8.280 nan 0.000 0.554 164 Y N 0.112 120.382 120.300 -0.050 0.000 2.206 164 Y HA -0.054 4.496 4.550 -0.000 0.000 0.292 164 Y C 2.095 177.923 175.900 -0.120 0.000 1.123 164 Y CA 1.378 59.409 58.100 -0.114 0.000 1.142 164 Y CB -0.198 38.200 38.460 -0.104 0.000 1.006 164 Y HN -0.014 nan 8.280 nan 0.000 0.518 165 R N -0.505 120.030 120.500 0.058 0.000 2.365 165 R HA 0.123 4.463 4.340 -0.000 0.000 0.223 165 R C -0.418 175.716 176.300 -0.276 0.000 0.899 165 R CA 0.152 56.230 56.100 -0.037 0.000 1.059 165 R CB -0.196 30.139 30.300 0.058 0.000 1.086 165 R HN 0.154 nan 8.270 nan 0.000 0.522 166 D N 0.920 121.061 120.400 -0.431 0.000 2.359 166 D HA 0.284 4.924 4.640 -0.000 0.000 0.230 166 D C 0.631 176.726 176.300 -0.343 0.000 1.118 166 D CA -0.296 53.231 54.000 -0.788 0.000 0.844 166 D CB 1.594 41.921 40.800 -0.789 0.000 1.059 166 D HN 0.073 nan 8.370 nan 0.000 0.493 167 A N 4.945 127.613 122.820 -0.253 0.000 2.239 167 A HA -0.045 4.275 4.320 -0.000 0.000 0.209 167 A C 1.352 178.915 177.584 -0.035 0.000 1.171 167 A CA 0.588 52.569 52.037 -0.093 0.000 0.768 167 A CB 0.011 18.990 19.000 -0.036 0.000 0.790 167 A HN 0.417 nan 8.150 nan 0.000 0.478 168 R N 0.414 120.889 120.500 -0.042 0.000 2.700 168 R HA 0.166 4.506 4.340 -0.000 0.000 0.377 168 R C -0.205 176.127 176.300 0.053 0.000 1.130 168 R CA 0.486 56.605 56.100 0.031 0.000 1.055 168 R CB -0.220 30.120 30.300 0.066 0.000 1.387 168 R HN 0.547 nan 8.270 nan 0.000 0.580 169 S N -1.212 114.524 115.700 0.060 0.000 2.621 169 S HA 0.592 5.062 4.470 -0.000 0.000 0.302 169 S C -0.017 174.713 174.600 0.217 0.000 1.093 169 S CA -0.608 57.665 58.200 0.122 0.000 1.017 169 S CB 2.650 65.920 63.200 0.116 0.000 1.077 169 S HN 0.048 nan 8.310 nan 0.000 0.517 170 S N -0.192 115.601 115.700 0.155 0.000 2.621 170 S HA 0.456 4.926 4.470 -0.000 0.000 0.302 170 S C 0.768 175.284 174.600 -0.139 0.000 1.093 170 S CA -0.896 57.357 58.200 0.088 0.000 1.017 170 S CB 1.557 64.801 63.200 0.073 0.000 1.077 170 S HN 0.862 nan 8.310 nan 0.000 0.517 171 R N 1.380 121.640 120.500 -0.401 0.000 2.200 171 R HA 0.147 4.487 4.340 -0.000 0.000 0.208 171 R C -0.403 175.820 176.300 -0.128 0.000 1.033 171 R CA 0.544 56.243 56.100 -0.667 0.000 1.000 171 R CB -0.164 29.687 30.300 -0.748 0.000 0.906 171 R HN 0.639 nan 8.270 nan 0.000 0.462 172 N N -0.064 118.629 118.700 -0.010 0.000 2.473 172 N HA 0.304 5.044 4.740 -0.000 0.000 0.291 172 N C -1.044 174.604 175.510 0.230 0.000 1.083 172 N CA -0.352 52.745 53.050 0.078 0.000 0.951 172 N CB 1.150 39.644 38.487 0.010 0.000 1.164 172 N HN 0.090 nan 8.380 nan 0.000 0.480 173 F N -2.423 117.499 119.950 -0.047 0.000 2.741 173 F HA 0.706 5.233 4.527 -0.000 0.000 0.313 173 F C -1.123 174.656 175.800 -0.036 0.000 1.153 173 F CA -1.096 56.885 58.000 -0.030 0.000 0.931 173 F CB 1.047 40.023 39.000 -0.040 0.000 1.335 173 F HN 0.194 nan 8.300 nan 0.000 0.460 174 S N 1.618 117.357 115.700 0.064 0.000 2.537 174 S HA 0.806 5.276 4.470 -0.000 0.000 0.301 174 S C -1.344 173.201 174.600 -0.091 0.000 1.092 174 S CA -0.723 57.398 58.200 -0.132 0.000 1.048 174 S CB 1.783 64.940 63.200 -0.071 0.000 1.053 174 S HN 0.804 nan 8.310 nan 0.000 0.501 175 L N 1.956 123.010 121.223 -0.283 0.000 2.409 175 L HA 0.912 5.252 4.340 -0.000 0.000 0.262 175 L C -1.262 175.386 176.870 -0.370 0.000 0.992 175 L CA -0.445 54.293 54.840 -0.169 0.000 0.817 175 L CB 1.662 43.718 42.059 -0.005 0.000 1.350 175 L HN 0.784 nan 8.230 nan 0.000 0.411 176 A N 4.906 127.581 122.820 -0.240 0.000 2.455 176 A HA 0.815 5.135 4.320 -0.000 0.000 0.300 176 A C -1.448 176.128 177.584 -0.014 0.000 1.040 176 A CA -0.446 51.474 52.037 -0.195 0.000 0.697 176 A CB 1.384 20.255 19.000 -0.216 0.000 1.265 176 A HN 0.599 nan 8.150 nan 0.000 0.407 177 I N 1.666 122.259 120.570 0.037 0.000 2.474 177 I HA 0.500 4.670 4.170 -0.000 0.000 0.294 177 I C -0.801 175.395 176.117 0.131 0.000 1.005 177 I CA -0.352 61.015 61.300 0.112 0.000 1.113 177 I CB 2.075 40.133 38.000 0.096 0.000 1.289 177 I HN 0.501 nan 8.210 nan 0.000 0.436 178 I N 4.832 125.495 120.570 0.156 0.000 2.466 178 I HA 0.268 4.438 4.170 -0.000 0.000 0.279 178 I C -0.911 175.265 176.117 0.099 0.000 1.033 178 I CA -0.282 61.083 61.300 0.108 0.000 1.123 178 I CB 1.090 39.139 38.000 0.082 0.000 1.237 178 I HN 0.543 nan 8.210 nan 0.000 0.460 179 D N 6.250 126.718 120.400 0.115 0.000 2.217 179 D HA 0.151 4.791 4.640 -0.000 0.000 0.243 179 D C 0.906 177.233 176.300 0.046 0.000 1.054 179 D CA -0.496 53.570 54.000 0.110 0.000 0.838 179 D CB 1.896 42.809 40.800 0.189 0.000 1.162 179 D HN 0.604 nan 8.370 nan 0.000 0.472 180 K N 2.247 122.651 120.400 0.007 0.000 2.519 180 K HA -0.044 4.276 4.320 -0.000 0.000 0.196 180 K C 0.200 176.809 176.600 0.016 0.000 1.041 180 K CA 0.517 56.804 56.287 0.000 0.000 0.954 180 K CB 0.177 32.665 32.500 -0.020 0.000 0.774 180 K HN 0.186 nan 8.250 nan 0.000 0.480 184 L N 1.545 122.808 121.223 0.067 0.000 2.272 184 L HA 0.709 5.049 4.340 -0.000 0.000 0.289 184 L C -0.639 176.294 176.870 0.105 0.000 1.032 184 L CA -0.404 54.491 54.840 0.093 0.000 0.810 184 L CB 1.610 43.728 42.059 0.098 0.000 1.205 184 L HN 0.493 nan 8.230 nan 0.000 0.422 185 T N 5.110 119.730 114.554 0.110 0.000 2.772 185 T HA 0.335 4.685 4.350 -0.000 0.000 0.288 185 T C -0.842 173.937 174.700 0.133 0.000 0.994 185 T CA -0.102 62.061 62.100 0.104 0.000 0.951 185 T CB 0.651 69.555 68.868 0.060 0.000 0.933 185 T HN 0.327 nan 8.240 nan 0.000 0.447 186 F N 4.300 124.259 119.950 0.015 0.000 2.347 186 F HA 0.429 4.956 4.527 -0.000 0.000 0.366 186 F C 0.090 175.886 175.800 -0.007 0.000 1.107 186 F CA -1.066 56.941 58.000 0.012 0.000 1.058 186 F CB 0.680 39.687 39.000 0.012 0.000 1.236 186 F HN 0.292 nan 8.300 nan 0.000 0.456 187 K N 6.436 126.753 120.400 -0.138 0.000 2.253 187 K HA 0.358 4.678 4.320 -0.000 0.000 0.277 187 K C -0.527 175.997 176.600 -0.125 0.000 1.053 187 K CA -0.675 55.561 56.287 -0.086 0.000 0.892 187 K CB 1.650 34.068 32.500 -0.136 0.000 1.102 187 K HN 0.547 nan 8.250 nan 0.000 0.469 188 K N 1.580 121.997 120.400 0.027 0.000 2.166 188 K HA 0.222 4.542 4.320 -0.000 0.000 0.245 188 K C -0.291 176.259 176.600 -0.082 0.000 0.967 188 K CA -0.788 55.515 56.287 0.027 0.000 0.863 188 K CB 1.051 33.647 32.500 0.160 0.000 1.107 188 K HN 0.543 nan 8.250 nan 0.000 0.436 189 N N 0.146 118.782 118.700 -0.106 0.000 2.754 189 N HA -0.192 4.548 4.740 -0.000 0.000 0.248 189 N C -1.173 174.196 175.510 -0.234 0.000 1.093 189 N CA 0.186 53.157 53.050 -0.132 0.000 0.699 189 N CB -1.173 37.274 38.487 -0.068 0.000 1.016 189 N HN 0.207 nan 8.380 nan 0.000 0.552 190 L N 0.310 121.253 121.223 -0.467 0.000 2.475 190 L HA 0.437 4.777 4.340 -0.000 0.000 0.253 190 L C 0.752 177.339 176.870 -0.473 0.000 1.198 190 L CA 0.438 54.892 54.840 -0.643 0.000 0.814 190 L CB 0.543 41.797 42.059 -1.342 0.000 1.134 190 L HN 0.224 nan 8.230 nan 0.000 0.478 191 Q N -0.386 119.292 119.800 -0.202 0.000 2.379 191 Q HA 0.437 4.777 4.340 -0.000 0.000 0.278 191 Q C -1.488 174.622 176.000 0.182 0.000 1.068 191 Q CA -0.875 54.947 55.803 0.031 0.000 0.816 191 Q CB 2.791 31.517 28.738 -0.021 0.000 1.387 191 Q HN 0.272 nan 8.270 nan 0.000 0.413 192 V N 2.929 122.926 119.914 0.139 0.000 2.572 192 V HA 0.113 4.233 4.120 -0.000 0.000 0.291 192 V C 0.166 176.301 176.094 0.069 0.000 1.039 192 V CA 0.498 62.843 62.300 0.075 0.000 1.055 192 V CB 0.652 32.437 31.823 -0.063 0.000 0.969 192 V HN 0.625 nan 8.190 nan 0.000 0.482 193 E N 3.066 123.313 120.200 0.079 0.000 2.423 193 E HA 0.422 4.772 4.350 -0.000 0.000 0.269 193 E C -0.238 176.418 176.600 0.093 0.000 0.948 193 E CA -0.977 55.475 56.400 0.086 0.000 0.802 193 E CB 1.234 30.974 29.700 0.067 0.000 1.339 193 E HN 0.644 nan 8.360 nan 0.000 0.445 194 N N 0.324 119.090 118.700 0.109 0.000 2.738 194 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 194 N C -0.400 175.201 175.510 0.152 0.000 1.047 194 N CA 0.790 53.908 53.050 0.114 0.000 0.707 194 N CB -1.265 37.271 38.487 0.081 0.000 0.937 194 N HN 0.440 nan 8.380 nan 0.000 0.545 195 M N 0.323 120.058 119.600 0.225 0.000 2.291 195 M HA 0.234 4.714 4.480 -0.000 0.000 0.324 195 M C 0.736 177.201 176.300 0.275 0.000 1.148 195 M CA 0.106 55.596 55.300 0.317 0.000 1.104 195 M CB 1.184 34.091 32.600 0.511 0.000 1.483 195 M HN -0.134 nan 8.290 nan 0.000 0.467 196 K N 1.004 121.500 120.400 0.160 0.000 2.367 196 K HA 0.236 4.556 4.320 -0.000 0.000 0.263 196 K C -0.903 175.631 176.600 -0.110 0.000 1.000 196 K CA -0.016 56.334 56.287 0.106 0.000 0.891 196 K CB 1.255 33.823 32.500 0.114 0.000 1.117 196 K HN 0.711 nan 8.250 nan 0.000 0.443 197 W N 0.603 121.945 121.300 0.069 0.000 2.413 197 W HA 0.018 4.678 4.660 -0.000 0.000 0.288 197 W C 1.455 177.776 176.519 -0.330 0.000 0.958 197 W CA -0.321 56.892 57.345 -0.220 0.000 1.333 197 W CB 0.544 29.938 29.460 -0.110 0.000 1.002 197 W HN 0.686 nan 8.180 nan 0.000 0.562 198 D N 1.650 122.116 120.400 0.110 0.000 2.133 198 D HA -0.225 4.415 4.640 -0.000 0.000 0.195 198 D C 1.786 178.097 176.300 0.018 0.000 0.997 198 D CA 1.957 56.002 54.000 0.076 0.000 0.840 198 D CB -0.117 40.761 40.800 0.129 0.000 0.947 198 D HN 0.257 nan 8.370 nan 0.000 0.452 199 F N 0.433 120.411 119.950 0.047 0.000 2.449 199 F HA 0.122 4.649 4.527 -0.000 0.000 0.299 199 F C 2.079 177.902 175.800 0.037 0.000 1.092 199 F CA 0.561 58.573 58.000 0.020 0.000 1.446 199 F CB -0.945 38.043 39.000 -0.021 0.000 1.084 199 F HN -0.051 nan 8.300 nan 0.000 0.567 200 A N 2.172 124.661 122.820 -0.551 0.000 1.972 200 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 200 A C 2.436 179.965 177.584 -0.091 0.000 1.169 200 A CA 1.727 53.569 52.037 -0.325 0.000 0.635 200 A CB -0.752 18.106 19.000 -0.237 0.000 0.810 200 A HN 0.651 nan 8.150 nan 0.000 0.446 201 K N -0.646 119.723 120.400 -0.052 0.000 2.148 201 K HA -0.141 4.179 4.320 -0.000 0.000 0.204 201 K C 0.416 177.024 176.600 0.012 0.000 1.050 201 K CA 1.559 57.839 56.287 -0.011 0.000 0.942 201 K CB -0.318 32.183 32.500 0.001 0.000 0.724 201 K HN 0.217 nan 8.250 nan 0.000 0.446 202 D N 0.877 121.299 120.400 0.036 0.000 2.363 202 D HA 0.088 4.728 4.640 -0.000 0.000 0.220 202 D C 0.312 176.641 176.300 0.048 0.000 0.994 202 D CA 0.546 54.576 54.000 0.050 0.000 0.890 202 D CB 0.114 40.962 40.800 0.078 0.000 0.906 202 D HN 0.293 nan 8.370 nan 0.000 0.530 203 I N 2.440 123.037 120.570 0.046 0.000 2.312 203 I HA 0.138 4.308 4.170 -0.000 0.000 0.290 203 I C 0.120 176.253 176.117 0.026 0.000 1.008 203 I CA -0.602 60.726 61.300 0.047 0.000 1.226 203 I CB 0.819 38.862 38.000 0.072 0.000 1.371 203 I HN -0.270 nan 8.210 nan 0.000 0.468 204 K N 5.143 125.552 120.400 0.015 0.000 2.477 204 K HA 0.798 5.118 4.320 -0.000 0.000 0.255 204 K C -0.042 176.543 176.600 -0.025 0.000 0.952 204 K CA -0.447 55.839 56.287 -0.002 0.000 0.826 204 K CB 1.700 34.191 32.500 -0.014 0.000 1.331 204 K HN 0.692 nan 8.250 nan 0.000 0.437 205 G N 1.429 110.203 108.800 -0.043 0.000 2.645 205 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.246 205 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.246 205 G C -0.418 174.454 174.900 -0.047 0.000 1.322 205 G CA 0.549 45.557 45.100 -0.154 0.000 0.898 205 G HN 1.160 nan 8.290 nan 0.000 0.573 206 Y N -2.060 118.246 120.300 0.010 0.000 2.750 206 Y HA 0.618 5.168 4.550 -0.000 0.000 0.247 206 Y C 1.131 177.037 175.900 0.009 0.000 1.098 206 Y CA 0.164 58.270 58.100 0.011 0.000 1.120 206 Y CB -0.073 38.393 38.460 0.009 0.000 1.210 206 Y HN 1.845 nan 8.280 nan 0.000 0.601 207 G N 0.739 109.507 108.800 -0.054 0.000 3.815 207 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.112 207 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.112 207 G C 0.912 175.770 174.900 -0.070 0.000 2.124 207 G CA 0.275 45.367 45.100 -0.014 0.000 0.991 207 G HN 0.404 nan 8.290 nan 0.000 0.287 208 T N -0.551 113.927 114.554 -0.126 0.000 3.037 208 T HA 0.319 4.669 4.350 -0.000 0.000 0.251 208 T C 1.059 175.687 174.700 -0.120 0.000 1.079 208 T CA 1.062 63.103 62.100 -0.098 0.000 1.067 208 T CB 0.383 69.208 68.868 -0.072 0.000 0.948 208 T HN 0.501 nan 8.240 nan 0.000 0.496 209 Q N 1.315 120.998 119.800 -0.195 0.000 2.330 209 Q HA 0.132 4.472 4.340 -0.000 0.000 0.279 209 Q C 0.665 176.606 176.000 -0.098 0.000 1.024 209 Q CA 0.306 56.013 55.803 -0.161 0.000 0.900 209 Q CB 0.645 29.249 28.738 -0.223 0.000 1.221 209 Q HN 0.343 nan 8.270 nan 0.000 0.396 210 K N 3.610 123.969 120.400 -0.068 0.000 2.335 210 K HA 0.187 4.507 4.320 -0.000 0.000 0.195 210 K C 0.643 177.223 176.600 -0.034 0.000 1.058 210 K CA 0.276 56.537 56.287 -0.044 0.000 0.988 210 K CB 0.329 32.809 32.500 -0.033 0.000 0.880 210 K HN 0.658 nan 8.250 nan 0.000 0.513 211 I N 0.000 120.548 120.570 -0.036 0.000 2.984 211 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 211 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 211 I CB 0.000 37.987 38.000 -0.021 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494