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 3gpj_1_1 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 0.000 174.766 174.700 0.110 0.000 1.109 -8 T CA 0.000 62.175 62.100 0.125 0.000 1.349 -8 T CB 0.000 68.922 68.868 0.090 0.000 0.612 -7 Q N 2.224 122.129 119.800 0.174 0.000 2.990 -7 Q HA 0.823 5.163 4.340 -0.000 0.000 0.255 -7 Q C -0.991 174.843 176.000 -0.278 0.000 1.040 -7 Q CA -1.252 54.553 55.803 0.003 0.000 0.897 -7 Q CB 1.523 30.280 28.738 0.033 0.000 1.429 -7 Q HN 0.600 nan 8.270 nan 0.000 0.497 -6 Q N -0.771 118.744 119.800 -0.475 0.000 2.281 -6 Q HA 0.509 4.849 4.340 -0.000 0.000 0.263 -6 Q C -2.823 172.773 176.000 -0.673 0.000 0.989 -6 Q CA -2.106 53.224 55.803 -0.787 0.000 0.852 -6 Q CB 2.014 30.502 28.738 -0.417 0.000 1.337 -6 Q HN 0.394 nan 8.270 nan 0.000 0.418 -5 P HA -0.005 nan 4.420 nan 0.000 0.267 -5 P C -0.321 176.826 177.300 -0.256 0.000 1.201 -5 P CA -0.108 62.702 63.100 -0.483 0.000 0.775 -5 P CB 1.123 32.535 31.700 -0.480 0.000 0.854 -4 I N 0.483 120.991 120.570 -0.103 0.000 3.809 -4 I HA 0.087 4.257 4.170 -0.000 0.000 0.245 -4 I C 0.714 176.878 176.117 0.079 0.000 1.119 -4 I CA 0.377 61.648 61.300 -0.048 0.000 1.597 -4 I CB -0.585 37.443 38.000 0.046 0.000 1.605 -4 I HN 0.017 nan 8.210 nan 0.000 0.441 -3 V N 3.343 123.380 119.914 0.205 0.000 2.465 -3 V HA 0.479 4.599 4.120 -0.000 0.000 0.279 -3 V C 0.164 176.374 176.094 0.192 0.000 1.045 -3 V CA -0.089 62.387 62.300 0.293 0.000 0.938 -3 V CB 1.017 33.059 31.823 0.365 0.000 0.986 -3 V HN 0.651 nan 8.190 nan 0.000 0.467 -2 T N 1.684 116.348 114.554 0.182 0.000 2.883 -2 T HA 0.837 5.187 4.350 -0.000 0.000 0.296 -2 T C -0.079 174.721 174.700 0.165 0.000 1.117 -2 T CA -0.301 61.894 62.100 0.159 0.000 1.006 -2 T CB 2.021 70.968 68.868 0.131 0.000 1.191 -2 T HN 0.866 nan 8.240 nan 0.000 0.508 2 S N 0.188 116.001 115.700 0.188 0.000 2.558 2 S HA 0.304 4.774 4.470 -0.000 0.000 0.297 2 S C -0.344 174.342 174.600 0.143 0.000 1.283 2 S CA -0.005 58.302 58.200 0.179 0.000 1.044 2 S CB 0.006 63.314 63.200 0.180 0.000 0.789 2 S HN 0.684 nan 8.310 nan 0.000 0.500 3 V N 4.352 124.352 119.914 0.142 0.000 2.488 3 V HA 0.431 4.551 4.120 -0.000 0.000 0.293 3 V C -0.040 176.123 176.094 0.116 0.000 1.027 3 V CA -0.637 61.739 62.300 0.126 0.000 0.862 3 V CB 1.053 32.959 31.823 0.138 0.000 1.008 3 V HN 0.792 nan 8.190 nan 0.000 0.428 4 I N 2.745 123.366 120.570 0.085 0.000 2.562 4 I HA 1.040 5.210 4.170 -0.000 0.000 0.301 4 I C -0.128 176.028 176.117 0.065 0.000 1.003 4 I CA -0.344 60.997 61.300 0.068 0.000 1.127 4 I CB 2.363 40.385 38.000 0.037 0.000 1.304 4 I HN 0.677 nan 8.210 nan 0.000 0.446 5 S N 5.774 121.511 115.700 0.061 0.000 2.565 5 S HA 0.754 5.224 4.470 -0.000 0.000 0.274 5 S C -0.784 173.846 174.600 0.050 0.000 1.144 5 S CA -0.910 57.327 58.200 0.062 0.000 0.849 5 S CB 1.760 65.004 63.200 0.073 0.000 1.103 5 S HN 1.101 nan 8.310 nan 0.000 0.455 6 M N 0.046 119.680 119.600 0.057 0.000 2.813 6 M HA 0.728 5.208 4.480 -0.000 0.000 0.270 6 M C -2.205 174.136 176.300 0.068 0.000 1.267 6 M CA -0.941 54.388 55.300 0.048 0.000 0.822 6 M CB 2.074 34.706 32.600 0.052 0.000 1.671 6 M HN 0.814 nan 8.290 nan 0.000 0.468 7 K N 0.410 120.838 120.400 0.048 0.000 2.371 7 K HA 0.699 5.019 4.320 -0.000 0.000 0.251 7 K C -1.745 174.898 176.600 0.071 0.000 0.934 7 K CA -0.719 55.577 56.287 0.015 0.000 0.798 7 K CB 1.844 34.301 32.500 -0.072 0.000 1.204 7 K HN 0.749 nan 8.250 nan 0.000 0.427 8 Y N -1.598 118.701 120.300 -0.002 0.000 2.782 8 Y HA 0.358 4.908 4.550 -0.000 0.000 0.329 8 Y C -0.586 175.313 175.900 -0.002 0.000 1.192 8 Y CA -1.559 56.539 58.100 -0.002 0.000 1.216 8 Y CB -0.298 38.163 38.460 0.001 0.000 1.447 8 Y HN 0.686 nan 8.280 nan 0.000 0.616 9 D N 1.338 121.846 120.400 0.181 0.000 2.383 9 D HA -0.088 4.552 4.640 -0.000 0.000 0.275 9 D C 0.769 177.036 176.300 -0.056 0.000 1.344 9 D CA 0.409 54.446 54.000 0.060 0.000 0.984 9 D CB -0.553 40.319 40.800 0.120 0.000 1.104 9 D HN 0.764 nan 8.370 nan 0.000 0.524 10 N N 1.521 120.203 118.700 -0.031 0.000 1.763 10 N HA -0.290 4.450 4.740 -0.000 0.000 0.220 10 N C 0.516 176.015 175.510 -0.018 0.000 1.280 10 N CA 1.882 54.920 53.050 -0.019 0.000 0.885 10 N CB -0.877 37.602 38.487 -0.013 0.000 1.341 10 N HN 0.588 nan 8.380 nan 0.000 0.667 11 G N -1.298 106.737 108.800 -1.274 0.000 3.247 11 G HA2 0.672 4.632 3.960 -0.000 0.000 0.199 11 G HA3 0.672 4.632 3.960 -0.000 0.000 0.199 11 G C -0.783 173.593 174.900 -0.874 0.000 1.172 11 G CA -0.011 44.591 45.100 -0.831 0.000 0.844 11 G HN 0.775 nan 8.290 nan 0.000 0.619 12 V N -2.260 117.494 119.914 -0.267 0.000 3.078 12 V HA 0.715 4.835 4.120 -0.000 0.000 0.311 12 V C -0.021 176.210 176.094 0.228 0.000 1.138 12 V CA -0.780 61.523 62.300 0.005 0.000 1.007 12 V CB 1.756 33.580 31.823 0.002 0.000 1.045 12 V HN 0.708 nan 8.190 nan 0.000 0.432 13 I N 1.139 121.836 120.570 0.212 0.000 4.398 13 I HA 0.453 4.623 4.170 -0.000 0.000 0.310 13 I C 0.042 176.216 176.117 0.095 0.000 1.232 13 I CA 0.389 61.782 61.300 0.156 0.000 1.312 13 I CB 0.950 39.029 38.000 0.133 0.000 1.347 13 I HN 0.511 nan 8.210 nan 0.000 0.454 14 I N 0.366 120.939 120.570 0.005 0.000 2.913 14 I HA 0.722 4.892 4.170 -0.000 0.000 0.302 14 I C -1.018 175.114 176.117 0.025 0.000 1.246 14 I CA -0.839 60.469 61.300 0.013 0.000 1.010 14 I CB 2.445 40.437 38.000 -0.014 0.000 1.259 14 I HN 0.068 nan 8.210 nan 0.000 0.434 15 A N 3.124 125.980 122.820 0.058 0.000 2.621 15 A HA 0.666 4.986 4.320 -0.000 0.000 0.413 15 A C -1.856 175.788 177.584 0.100 0.000 0.733 15 A CA -0.169 51.922 52.037 0.089 0.000 0.506 15 A CB -0.475 18.619 19.000 0.157 0.000 2.054 15 A HN 2.042 nan 8.150 nan 0.000 0.439 16 A N 0.645 123.552 122.820 0.146 0.000 2.565 16 A HA 0.664 4.984 4.320 -0.000 0.000 0.298 16 A C -0.739 176.962 177.584 0.195 0.000 1.062 16 A CA 0.224 52.344 52.037 0.138 0.000 0.723 16 A CB 0.935 20.009 19.000 0.124 0.000 1.282 16 A HN 2.205 nan 8.150 nan 0.000 0.400 17 D N 2.470 122.976 120.400 0.175 0.000 2.736 17 D HA 0.302 4.942 4.640 -0.000 0.000 0.228 17 D C 1.141 177.544 176.300 0.173 0.000 1.077 17 D CA 1.108 55.236 54.000 0.213 0.000 1.096 17 D CB -1.031 39.863 40.800 0.157 0.000 1.138 17 D HN 1.618 nan 8.370 nan 0.000 0.461 18 T N -1.595 112.993 114.554 0.056 0.000 13.950 18 T HA -0.396 3.954 4.350 -0.000 0.000 0.419 18 T C 0.463 175.194 174.700 0.051 0.000 1.441 18 T CA 0.653 62.784 62.100 0.051 0.000 2.339 18 T CB -1.687 67.215 68.868 0.057 0.000 2.770 18 T HN 0.542 nan 8.240 nan 0.000 0.374 19 L N 4.019 125.329 121.223 0.145 0.000 2.654 19 L HA 0.411 4.750 4.340 -0.000 0.000 0.309 19 L C 0.992 177.967 176.870 0.175 0.000 1.267 19 L CA 1.475 56.406 54.840 0.152 0.000 0.866 19 L CB -0.283 41.857 42.059 0.135 0.000 1.108 19 L HN 1.206 nan 8.230 nan 0.000 0.516 20 G N 3.931 112.861 108.800 0.217 0.000 3.039 20 G HA2 0.495 4.455 3.960 -0.000 0.000 0.329 20 G HA3 0.495 4.455 3.960 -0.000 0.000 0.329 20 G C -0.524 174.510 174.900 0.222 0.000 1.361 20 G CA -0.294 44.975 45.100 0.282 0.000 1.088 20 G HN 0.745 nan 8.290 nan 0.000 0.501 21 S N 0.574 116.375 115.700 0.168 0.000 2.603 21 S HA 0.361 4.831 4.470 -0.000 0.000 0.268 21 S C -0.768 173.945 174.600 0.188 0.000 1.317 21 S CA -0.170 58.105 58.200 0.126 0.000 1.012 21 S CB 1.218 64.479 63.200 0.101 0.000 0.926 21 S HN 0.597 nan 8.310 nan 0.000 0.539 22 Y N 0.995 121.277 120.300 -0.030 0.000 2.513 22 Y HA 0.475 5.025 4.550 -0.000 0.000 0.341 22 Y C 0.517 176.398 175.900 -0.031 0.000 1.075 22 Y CA 0.598 58.680 58.100 -0.030 0.000 1.190 22 Y CB -0.339 38.071 38.460 -0.084 0.000 1.111 22 Y HN 1.044 nan 8.280 nan 0.000 0.644 23 G N 1.477 110.221 108.800 -0.094 0.000 2.496 23 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.243 23 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.243 23 G C 0.903 175.792 174.900 -0.018 0.000 1.176 23 G CA 0.158 45.195 45.100 -0.105 0.000 0.940 23 G HN 1.051 nan 8.290 nan 0.000 0.573 24 S N -0.387 115.306 115.700 -0.011 0.000 2.558 24 S HA 0.391 4.861 4.470 -0.000 0.000 0.217 24 S C 1.108 175.718 174.600 0.017 0.000 0.975 24 S CA 1.254 59.457 58.200 0.005 0.000 0.912 24 S CB 0.260 63.460 63.200 -0.001 0.000 0.776 24 S HN 1.628 nan 8.310 nan 0.000 0.526 25 L N 3.167 124.411 121.223 0.035 0.000 2.385 25 L HA 0.395 4.735 4.340 -0.000 0.000 0.281 25 L C -0.288 176.589 176.870 0.011 0.000 1.106 25 L CA -0.421 54.437 54.840 0.031 0.000 0.856 25 L CB -0.128 41.971 42.059 0.066 0.000 1.186 25 L HN 0.254 nan 8.230 nan 0.000 0.453 26 L N 6.531 127.750 121.223 -0.007 0.000 2.382 26 L HA 0.204 4.544 4.340 -0.000 0.000 0.259 26 L C 1.596 178.417 176.870 -0.082 0.000 1.291 26 L CA 0.040 54.876 54.840 -0.008 0.000 1.176 26 L CB -0.590 41.481 42.059 0.020 0.000 1.373 26 L HN 0.780 nan 8.230 nan 0.000 0.426 27 R N 1.946 122.329 120.500 -0.197 0.000 2.062 27 R HA 0.024 4.364 4.340 -0.000 0.000 0.229 27 R C -0.060 175.881 176.300 -0.598 0.000 1.128 27 R CA 1.075 56.866 56.100 -0.515 0.000 0.960 27 R CB 0.285 30.051 30.300 -0.890 0.000 0.855 27 R HN 0.246 nan 8.270 nan 0.000 0.432 28 F N -0.326 119.644 119.950 0.033 0.000 2.444 28 F HA 0.328 4.855 4.527 -0.000 0.000 0.342 28 F C 0.342 176.169 175.800 0.044 0.000 1.121 28 F CA -0.952 57.066 58.000 0.029 0.000 0.997 28 F CB 1.835 40.851 39.000 0.027 0.000 1.130 28 F HN -0.090 nan 8.300 nan 0.000 0.454 29 N N 0.572 119.404 118.700 0.219 0.000 2.184 29 N HA 0.142 4.882 4.740 -0.000 0.000 0.206 29 N C 1.442 177.026 175.510 0.123 0.000 1.151 29 N CA 0.115 53.251 53.050 0.144 0.000 0.878 29 N CB 0.622 39.168 38.487 0.098 0.000 1.014 29 N HN 0.820 nan 8.380 nan 0.000 0.512 30 G N -0.018 108.857 108.800 0.126 0.000 3.605 30 G HA2 0.157 4.117 3.960 -0.000 0.000 0.277 30 G HA3 0.157 4.117 3.960 -0.000 0.000 0.277 30 G C -0.122 174.827 174.900 0.080 0.000 1.093 30 G CA -0.150 45.001 45.100 0.085 0.000 0.821 30 G HN -0.016 nan 8.290 nan 0.000 0.532 31 V N 1.366 121.344 119.914 0.106 0.000 2.446 31 V HA 0.159 4.279 4.120 -0.000 0.000 0.276 31 V C 0.169 176.328 176.094 0.107 0.000 1.030 31 V CA -0.437 61.921 62.300 0.097 0.000 1.033 31 V CB 0.987 32.884 31.823 0.124 0.000 0.993 31 V HN 0.351 nan 8.190 nan 0.000 0.477 32 E N 5.211 125.470 120.200 0.100 0.000 2.167 32 E HA 0.286 4.636 4.350 -0.000 0.000 0.284 32 E C 0.534 177.215 176.600 0.136 0.000 1.016 32 E CA -0.106 56.375 56.400 0.136 0.000 0.817 32 E CB 0.682 30.469 29.700 0.144 0.000 1.080 32 E HN 0.506 nan 8.360 nan 0.000 0.397 33 R N 4.065 124.655 120.500 0.148 0.000 2.546 33 R HA 0.299 4.639 4.340 -0.000 0.000 0.320 33 R C -0.243 176.145 176.300 0.146 0.000 1.021 33 R CA -0.158 56.024 56.100 0.136 0.000 1.088 33 R CB 0.334 30.712 30.300 0.131 0.000 1.278 33 R HN 0.387 nan 8.270 nan 0.000 0.557 34 L N 1.993 123.330 121.223 0.191 0.000 2.318 34 L HA 0.437 4.777 4.340 -0.000 0.000 0.277 34 L C -0.830 176.217 176.870 0.295 0.000 1.008 34 L CA -0.911 54.059 54.840 0.218 0.000 0.846 34 L CB 1.409 43.562 42.059 0.158 0.000 1.220 34 L HN -0.058 nan 8.230 nan 0.000 0.423 35 I N 5.795 126.484 120.570 0.198 0.000 2.312 35 I HA 0.341 4.511 4.170 -0.000 0.000 0.290 35 I C -2.226 173.982 176.117 0.152 0.000 1.008 35 I CA -1.894 59.495 61.300 0.149 0.000 1.226 35 I CB 1.313 39.368 38.000 0.092 0.000 1.371 35 I HN 0.276 nan 8.210 nan 0.000 0.468 36 P HA 0.288 nan 4.420 nan 0.000 0.297 36 P C -0.874 176.456 177.300 0.050 0.000 1.319 36 P CA -0.455 62.715 63.100 0.117 0.000 0.810 36 P CB 1.203 32.969 31.700 0.110 0.000 0.947 37 V N 4.247 124.191 119.914 0.049 0.000 2.294 37 V HA 0.593 4.713 4.120 -0.000 0.000 0.272 37 V C 1.032 177.132 176.094 0.009 0.000 1.027 37 V CA 0.720 63.032 62.300 0.019 0.000 0.823 37 V CB 0.020 31.856 31.823 0.022 0.000 1.030 37 V HN 1.014 nan 8.190 nan 0.000 0.457 38 G N 5.712 114.510 108.800 -0.004 0.000 2.509 38 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.259 38 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.259 38 G C -0.103 174.801 174.900 0.007 0.000 1.169 38 G CA 0.412 45.508 45.100 -0.007 0.000 0.953 38 G HN 1.133 nan 8.290 nan 0.000 0.563 39 D N -0.815 119.591 120.400 0.010 0.000 2.914 39 D HA 0.281 4.921 4.640 -0.000 0.000 0.349 39 D C 0.351 176.667 176.300 0.026 0.000 1.540 39 D CA 0.431 54.446 54.000 0.026 0.000 0.778 39 D CB -1.228 39.584 40.800 0.019 0.000 1.213 39 D HN 0.945 nan 8.370 nan 0.000 0.451 40 N N -1.223 117.487 118.700 0.017 0.000 2.039 40 N HA 0.100 4.840 4.740 -0.000 0.000 0.228 40 N C -0.877 174.636 175.510 0.006 0.000 1.369 40 N CA -0.502 52.551 53.050 0.005 0.000 0.806 40 N CB 1.087 39.558 38.487 -0.026 0.000 1.190 40 N HN -0.075 nan 8.380 nan 0.000 0.506 41 T N 0.869 115.440 114.554 0.029 0.000 3.172 41 T HA 0.331 4.681 4.350 -0.000 0.000 0.320 41 T C -1.332 173.419 174.700 0.085 0.000 1.085 41 T CA -0.420 61.706 62.100 0.044 0.000 1.052 41 T CB 2.672 71.542 68.868 0.004 0.000 1.107 41 T HN -0.061 nan 8.240 nan 0.000 0.458 42 V N 3.078 123.061 119.914 0.114 0.000 2.588 42 V HA 0.585 4.705 4.120 -0.000 0.000 0.304 42 V C -0.437 175.741 176.094 0.140 0.000 1.042 42 V CA -0.790 61.595 62.300 0.141 0.000 0.877 42 V CB 2.088 34.002 31.823 0.150 0.000 0.996 42 V HN 0.736 nan 8.190 nan 0.000 0.425 43 V N 3.796 123.793 119.914 0.139 0.000 2.347 43 V HA 0.652 4.772 4.120 -0.000 0.000 0.280 43 V C 0.741 176.910 176.094 0.126 0.000 1.021 43 V CA -0.278 62.101 62.300 0.132 0.000 0.847 43 V CB 1.613 33.504 31.823 0.114 0.000 0.990 43 V HN 0.972 nan 8.190 nan 0.000 0.444 44 G N 5.641 114.513 108.800 0.120 0.000 2.322 44 G HA2 0.709 4.668 3.960 -0.000 0.000 0.309 44 G HA3 0.709 4.668 3.960 -0.000 0.000 0.309 44 G C -0.764 174.196 174.900 0.100 0.000 1.121 44 G CA -0.362 44.806 45.100 0.113 0.000 0.886 44 G HN 0.616 nan 8.290 nan 0.000 0.447 45 I N 1.785 122.415 120.570 0.101 0.000 2.498 45 I HA 0.446 4.616 4.170 -0.000 0.000 0.290 45 I C 0.110 176.292 176.117 0.108 0.000 1.032 45 I CA -0.722 60.632 61.300 0.089 0.000 1.073 45 I CB 2.429 40.479 38.000 0.082 0.000 1.251 45 I HN 0.576 nan 8.210 nan 0.000 0.426 46 S N 3.505 119.271 115.700 0.110 0.000 2.599 46 S HA 1.017 5.487 4.470 -0.000 0.000 0.294 46 S C -0.164 174.526 174.600 0.150 0.000 1.094 46 S CA -0.106 58.178 58.200 0.139 0.000 0.931 46 S CB 2.411 65.705 63.200 0.157 0.000 1.093 46 S HN 1.304 nan 8.310 nan 0.000 0.488 47 G N 1.221 110.130 108.800 0.182 0.000 2.341 47 G HA2 0.015 3.975 3.960 -0.000 0.000 0.196 47 G HA3 0.015 3.975 3.960 -0.000 0.000 0.196 47 G C -1.167 173.860 174.900 0.211 0.000 1.231 47 G CA -0.231 45.010 45.100 0.234 0.000 1.155 47 G HN 1.068 nan 8.290 nan 0.000 0.529 48 D N 0.886 121.428 120.400 0.237 0.000 2.401 48 D HA 0.373 5.013 4.640 -0.000 0.000 0.254 48 D C 1.995 178.383 176.300 0.147 0.000 1.192 48 D CA -0.406 53.695 54.000 0.168 0.000 0.885 48 D CB 0.286 41.184 40.800 0.164 0.000 1.147 48 D HN 0.340 nan 8.370 nan 0.000 0.478 49 I N 2.948 123.600 120.570 0.137 0.000 2.179 49 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 49 I C 2.452 178.628 176.117 0.097 0.000 1.088 49 I CA 1.142 62.513 61.300 0.119 0.000 1.357 49 I CB -1.649 36.425 38.000 0.124 0.000 1.051 49 I HN 0.599 nan 8.210 nan 0.000 0.409 50 S N 1.026 116.781 115.700 0.092 0.000 2.374 50 S HA -0.238 4.232 4.470 -0.000 0.000 0.227 50 S C 1.644 176.304 174.600 0.100 0.000 1.037 50 S CA 1.763 60.009 58.200 0.077 0.000 1.024 50 S CB -0.533 62.705 63.200 0.063 0.000 0.861 50 S HN 0.372 nan 8.310 nan 0.000 0.456 51 D N 1.072 121.539 120.400 0.111 0.000 2.178 51 D HA -0.015 4.625 4.640 -0.000 0.000 0.202 51 D C 1.892 178.286 176.300 0.157 0.000 0.974 51 D CA 1.227 55.307 54.000 0.134 0.000 0.841 51 D CB -0.440 40.440 40.800 0.132 0.000 0.953 51 D HN 0.539 nan 8.370 nan 0.000 0.478 52 M N 0.298 119.973 119.600 0.125 0.000 2.117 52 M HA -0.219 4.261 4.480 -0.000 0.000 0.262 52 M C 1.792 178.148 176.300 0.092 0.000 1.065 52 M CA 1.484 56.847 55.300 0.105 0.000 1.114 52 M CB 0.012 32.672 32.600 0.100 0.000 1.361 52 M HN -0.074 nan 8.290 nan 0.000 0.408 53 Q N -1.098 118.756 119.800 0.090 0.000 2.135 53 Q HA -0.275 4.065 4.340 -0.000 0.000 0.204 53 Q C 1.954 178.000 176.000 0.078 0.000 0.981 53 Q CA 2.079 57.922 55.803 0.067 0.000 0.856 53 Q CB -0.556 28.214 28.738 0.053 0.000 0.902 53 Q HN 0.725 nan 8.270 nan 0.000 0.425 54 H N 0.703 119.790 119.070 0.029 0.000 2.389 54 H HA -0.039 4.517 4.556 -0.000 0.000 0.299 54 H C 1.726 177.073 175.328 0.032 0.000 1.081 54 H CA 1.462 57.527 56.048 0.028 0.000 1.345 54 H CB -0.031 29.748 29.762 0.028 0.000 1.393 54 H HN 0.147 nan 8.280 nan 0.000 0.520 55 I N 0.092 120.664 120.570 0.003 0.000 2.676 55 I HA -0.145 4.025 4.170 -0.000 0.000 0.259 55 I C 2.353 178.447 176.117 -0.039 0.000 1.194 55 I CA 1.008 62.285 61.300 -0.039 0.000 1.473 55 I CB -0.245 37.779 38.000 0.038 0.000 1.096 55 I HN 0.438 nan 8.210 nan 0.000 0.443 56 E N 1.052 121.240 120.200 -0.020 0.000 2.028 56 E HA -0.242 4.108 4.350 -0.000 0.000 0.191 56 E C 2.338 178.913 176.600 -0.041 0.000 0.988 56 E CA 0.996 57.390 56.400 -0.010 0.000 0.799 56 E CB 0.061 29.763 29.700 0.004 0.000 0.755 56 E HN 0.291 nan 8.360 nan 0.000 0.447 57 R N 0.464 120.919 120.500 -0.074 0.000 2.083 57 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 57 R C 2.526 178.767 176.300 -0.099 0.000 1.137 57 R CA 1.225 57.273 56.100 -0.087 0.000 0.951 57 R CB -0.259 29.981 30.300 -0.100 0.000 0.851 57 R HN 0.188 nan 8.270 nan 0.000 0.434 58 L N 0.580 121.715 121.223 -0.147 0.000 2.013 58 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 58 L C 2.501 179.370 176.870 -0.002 0.000 1.073 58 L CA 1.487 56.296 54.840 -0.052 0.000 0.753 58 L CB -0.619 41.445 42.059 0.007 0.000 0.890 58 L HN 0.328 nan 8.230 nan 0.000 0.432 59 L N -0.350 120.877 121.223 0.007 0.000 1.994 59 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 59 L C 2.710 179.551 176.870 -0.048 0.000 1.071 59 L CA 1.521 56.362 54.840 0.001 0.000 0.745 59 L CB -0.503 41.570 42.059 0.023 0.000 0.892 59 L HN 0.223 nan 8.230 nan 0.000 0.431 60 K N -0.162 120.208 120.400 -0.049 0.000 2.063 60 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 60 K C 1.738 178.282 176.600 -0.094 0.000 1.048 60 K CA 1.627 57.875 56.287 -0.064 0.000 0.928 60 K CB -0.210 32.258 32.500 -0.054 0.000 0.713 60 K HN 0.300 nan 8.250 nan 0.000 0.442 61 D N 1.130 121.472 120.400 -0.097 0.000 2.097 61 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 61 D C 1.844 178.035 176.300 -0.182 0.000 0.989 61 D CA 0.776 54.702 54.000 -0.124 0.000 0.827 61 D CB -0.275 40.468 40.800 -0.094 0.000 0.966 61 D HN 0.101 nan 8.370 nan 0.000 0.456 62 L N 0.622 121.728 121.223 -0.195 0.000 2.129 62 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 62 L C 2.232 178.974 176.870 -0.214 0.000 1.087 62 L CA 0.835 55.516 54.840 -0.266 0.000 0.757 62 L CB 0.004 41.870 42.059 -0.321 0.000 0.896 62 L HN -0.060 nan 8.230 nan 0.000 0.434 63 V N -0.684 119.131 119.914 -0.166 0.000 2.283 63 V HA -0.271 3.849 4.120 -0.000 0.000 0.243 63 V C 2.506 178.479 176.094 -0.202 0.000 1.039 63 V CA 2.258 64.472 62.300 -0.144 0.000 1.016 63 V CB -0.463 31.300 31.823 -0.100 0.000 0.650 63 V HN 0.492 nan 8.190 nan 0.000 0.449 64 T N -0.478 113.933 114.554 -0.239 0.000 2.635 64 T HA -0.284 4.066 4.350 -0.000 0.000 0.267 64 T C 1.886 176.169 174.700 -0.695 0.000 1.040 64 T CA 2.043 63.925 62.100 -0.363 0.000 1.156 64 T CB -0.282 68.402 68.868 -0.308 0.000 0.863 64 T HN 0.458 nan 8.240 nan 0.000 0.430 65 E N 1.064 120.892 120.200 -0.619 0.000 2.130 65 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 65 E C 2.064 178.424 176.600 -0.400 0.000 0.998 65 E CA 1.198 57.217 56.400 -0.636 0.000 0.806 65 E CB -0.327 29.191 29.700 -0.304 0.000 0.738 65 E HN 0.406 nan 8.360 nan 0.000 0.459 66 N N -0.617 117.919 118.700 -0.274 0.000 2.244 66 N HA -0.101 4.639 4.740 -0.000 0.000 0.183 66 N C 1.405 176.852 175.510 -0.106 0.000 1.016 66 N CA 1.302 54.260 53.050 -0.153 0.000 0.866 66 N CB -0.217 38.201 38.487 -0.115 0.000 0.980 66 N HN 0.229 nan 8.380 nan 0.000 0.430 67 A N -0.552 122.177 122.820 -0.151 0.000 2.015 67 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 67 A C 0.714 178.347 177.584 0.083 0.000 1.163 67 A CA 0.635 52.642 52.037 -0.050 0.000 0.646 67 A CB -0.886 18.075 19.000 -0.065 0.000 0.806 67 A HN 0.408 nan 8.150 nan 0.000 0.448 68 Y N 0.736 121.018 120.300 -0.031 0.000 2.711 68 Y HA 0.020 4.570 4.550 -0.000 0.000 0.359 68 Y C 1.037 176.921 175.900 -0.027 0.000 1.199 68 Y CA -0.615 57.468 58.100 -0.029 0.000 1.275 68 Y CB -1.924 36.517 38.460 -0.032 0.000 1.235 68 Y HN 0.280 nan 8.280 nan 0.000 0.472 69 L N -0.893 120.336 121.223 0.010 0.000 4.571 69 L HA -0.325 4.015 4.340 -0.000 0.000 0.547 69 L C 1.108 177.984 176.870 0.010 0.000 0.909 69 L CA 0.572 55.418 54.840 0.010 0.000 0.901 69 L CB -1.529 40.537 42.059 0.012 0.000 1.881 69 L HN 0.381 nan 8.230 nan 0.000 0.984 70 A N -0.304 122.520 122.820 0.007 0.000 2.594 70 A HA 0.404 4.724 4.320 -0.000 0.000 0.291 70 A C 0.974 178.559 177.584 0.001 0.000 1.374 70 A CA 1.123 53.161 52.037 0.002 0.000 1.025 70 A CB -0.131 18.867 19.000 -0.004 0.000 1.072 70 A HN 0.663 nan 8.150 nan 0.000 0.555 71 A N 2.335 125.189 122.820 0.056 0.000 1.868 71 A HA 0.661 4.981 4.320 -0.000 0.000 0.132 71 A C 1.272 178.912 177.584 0.093 0.000 1.440 71 A CA 0.868 52.931 52.037 0.043 0.000 2.235 71 A CB -1.085 17.923 19.000 0.015 0.000 2.253 71 A HN 2.301 nan 8.150 nan 0.000 1.206 75 E N 2.629 122.659 120.200 -0.284 0.000 2.248 75 E HA 0.330 4.680 4.350 -0.000 0.000 0.272 75 E C -1.929 174.374 176.600 -0.494 0.000 1.008 75 E CA -1.725 54.310 56.400 -0.607 0.000 0.856 75 E CB 1.938 30.851 29.700 -1.312 0.000 1.120 75 E HN 0.253 nan 8.360 nan 0.000 0.397 76 P HA -0.173 nan 4.420 nan 0.000 0.215 76 P C 1.392 178.210 177.300 -0.804 0.000 1.153 76 P CA 1.750 64.534 63.100 -0.527 0.000 0.853 76 P CB 0.172 31.550 31.700 -0.538 0.000 0.788 77 S N -1.860 113.193 115.700 -1.079 0.000 2.402 77 S HA -0.253 4.217 4.470 -0.000 0.000 0.233 77 S C 1.799 176.327 174.600 -0.119 0.000 1.030 77 S CA 1.404 59.159 58.200 -0.742 0.000 1.003 77 S CB -1.815 61.136 63.200 -0.417 0.000 0.813 77 S HN 0.068 nan 8.310 nan 0.000 0.477 78 Y N 1.837 122.056 120.300 -0.135 0.000 2.184 78 Y HA 0.201 4.751 4.550 -0.000 0.000 0.290 78 Y C 2.412 178.322 175.900 0.017 0.000 1.129 78 Y CA -0.447 57.632 58.100 -0.035 0.000 1.144 78 Y CB -1.164 37.263 38.460 -0.056 0.000 0.995 78 Y HN 0.233 nan 8.280 nan 0.000 0.513 79 I N -1.031 119.620 120.570 0.136 0.000 2.264 79 I HA -0.334 3.836 4.170 -0.000 0.000 0.248 79 I C 2.321 178.544 176.117 0.177 0.000 1.111 79 I CA 1.635 63.017 61.300 0.137 0.000 1.382 79 I CB -0.530 37.512 38.000 0.070 0.000 1.060 79 I HN 0.103 nan 8.210 nan 0.000 0.418 80 F N 2.030 121.995 119.950 0.025 0.000 2.039 80 F HA -0.251 4.276 4.527 -0.000 0.000 0.294 80 F C 2.555 178.421 175.800 0.111 0.000 1.130 80 F CA 1.987 60.049 58.000 0.103 0.000 1.189 80 F CB -0.208 38.937 39.000 0.241 0.000 0.983 80 F HN -0.093 nan 8.300 nan 0.000 0.471 81 E N -0.282 120.061 120.200 0.237 0.000 2.114 81 E HA -0.333 4.017 4.350 -0.000 0.000 0.199 81 E C 2.028 178.631 176.600 0.005 0.000 1.008 81 E CA 2.067 58.536 56.400 0.115 0.000 0.810 81 E CB -0.877 28.947 29.700 0.208 0.000 0.739 81 E HN 0.626 nan 8.360 nan 0.000 0.456 82 Y N 0.555 120.830 120.300 -0.042 0.000 2.070 82 Y HA -0.224 4.326 4.550 -0.000 0.000 0.280 82 Y C 1.991 177.824 175.900 -0.111 0.000 1.148 82 Y CA 2.048 60.115 58.100 -0.056 0.000 1.125 82 Y CB -0.673 37.768 38.460 -0.031 0.000 0.975 82 Y HN 0.058 nan 8.280 nan 0.000 0.492 83 L N -0.149 120.919 121.223 -0.259 0.000 2.013 83 L HA -0.311 4.029 4.340 -0.000 0.000 0.212 83 L C 2.809 179.420 176.870 -0.431 0.000 1.073 83 L CA 1.454 56.065 54.840 -0.382 0.000 0.753 83 L CB -1.242 40.670 42.059 -0.245 0.000 0.890 83 L HN 0.399 nan 8.230 nan 0.000 0.432 84 A N -0.348 122.139 122.820 -0.555 0.000 1.892 84 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 84 A C 2.347 179.781 177.584 -0.251 0.000 1.188 84 A CA 2.601 54.337 52.037 -0.501 0.000 0.631 84 A CB -1.060 17.572 19.000 -0.613 0.000 0.822 84 A HN 0.440 nan 8.150 nan 0.000 0.447 85 T N -0.266 114.160 114.554 -0.215 0.000 2.622 85 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 85 T C 1.889 176.506 174.700 -0.138 0.000 1.047 85 T CA 1.794 63.824 62.100 -0.117 0.000 1.159 85 T CB -0.713 68.100 68.868 -0.090 0.000 0.863 85 T HN 0.151 nan 8.240 nan 0.000 0.422 86 V N 1.828 121.565 119.914 -0.294 0.000 2.278 86 V HA -0.250 3.870 4.120 -0.000 0.000 0.251 86 V C 2.645 178.645 176.094 -0.156 0.000 1.062 86 V CA 1.644 63.787 62.300 -0.261 0.000 1.038 86 V CB -0.637 30.942 31.823 -0.406 0.000 0.646 86 V HN 0.427 nan 8.190 nan 0.000 0.447 87 M N -1.218 118.283 119.600 -0.166 0.000 2.065 87 M HA -0.213 4.267 4.480 -0.000 0.000 0.259 87 M C 2.220 178.491 176.300 -0.048 0.000 1.069 87 M CA 1.966 57.195 55.300 -0.117 0.000 1.110 87 M CB -1.383 31.125 32.600 -0.154 0.000 1.328 87 M HN 0.503 nan 8.290 nan 0.000 0.405 88 Y N 1.127 121.344 120.300 -0.139 0.000 2.293 88 Y HA -0.233 4.317 4.550 -0.000 0.000 0.291 88 Y C 2.426 178.279 175.900 -0.079 0.000 1.137 88 Y CA 1.529 59.570 58.100 -0.098 0.000 1.202 88 Y CB 0.007 38.419 38.460 -0.081 0.000 0.990 88 Y HN 0.360 nan 8.280 nan 0.000 0.537 89 Q N -0.378 119.374 119.800 -0.080 0.000 2.079 89 Q HA -0.174 4.166 4.340 -0.000 0.000 0.200 89 Q C 2.214 178.118 176.000 -0.158 0.000 0.974 89 Q CA 1.064 56.786 55.803 -0.134 0.000 0.840 89 Q CB -0.110 28.592 28.738 -0.060 0.000 0.898 89 Q HN 0.372 nan 8.270 nan 0.000 0.430 90 R N 1.224 121.649 120.500 -0.125 0.000 2.092 90 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 90 R C 1.127 177.349 176.300 -0.129 0.000 1.119 90 R CA 0.801 56.838 56.100 -0.104 0.000 0.970 90 R CB -0.632 29.621 30.300 -0.078 0.000 0.864 90 R HN 0.213 nan 8.270 nan 0.000 0.440 91 R N 1.694 122.090 120.500 -0.173 0.000 2.606 91 R HA 0.047 4.387 4.340 -0.000 0.000 0.276 91 R C 0.232 176.400 176.300 -0.221 0.000 1.416 91 R CA 0.394 56.384 56.100 -0.183 0.000 1.064 91 R CB -0.122 30.067 30.300 -0.185 0.000 1.117 91 R HN -0.122 nan 8.270 nan 0.000 0.543 92 M N 2.143 121.702 119.600 -0.068 0.000 2.637 92 M HA 0.144 4.624 4.480 -0.000 0.000 0.286 92 M C -0.251 176.044 176.300 -0.009 0.000 1.246 92 M CA 0.148 55.427 55.300 -0.035 0.000 0.978 92 M CB -0.873 31.715 32.600 -0.020 0.000 1.417 92 M HN 0.770 nan 8.290 nan 0.000 0.487 93 N N 1.709 120.397 118.700 -0.020 0.000 2.725 93 N HA 0.220 4.960 4.740 -0.000 0.000 0.248 93 N C -2.919 172.589 175.510 -0.003 0.000 1.402 93 N CA -1.019 52.035 53.050 0.007 0.000 0.766 93 N CB 2.083 40.565 38.487 -0.009 0.000 1.223 93 N HN -0.046 nan 8.380 nan 0.000 0.515 94 P HA 0.128 nan 4.420 nan 0.000 0.274 94 P C -0.554 176.769 177.300 0.040 0.000 1.246 94 P CA -0.337 62.747 63.100 -0.028 0.000 0.795 94 P CB 1.646 33.271 31.700 -0.126 0.000 1.006 95 L N 1.526 122.747 121.223 -0.002 0.000 2.272 95 L HA 0.253 4.593 4.340 -0.000 0.000 0.284 95 L C 0.864 177.772 176.870 0.063 0.000 1.045 95 L CA -0.584 54.285 54.840 0.050 0.000 0.842 95 L CB 0.193 42.265 42.059 0.021 0.000 1.224 95 L HN 0.468 nan 8.230 nan 0.000 0.430 96 W N 5.394 126.693 121.300 -0.002 0.000 1.551 96 W HA -0.007 4.653 4.660 -0.000 0.000 0.534 96 W C -0.474 176.059 176.519 0.022 0.000 0.678 96 W CA 0.315 57.668 57.345 0.013 0.000 2.245 96 W CB -0.293 29.179 29.460 0.020 0.000 1.543 96 W HN 0.638 nan 8.180 nan 0.000 0.203 97 N N 1.186 119.901 118.700 0.024 0.000 2.610 97 N HA 0.641 5.381 4.740 -0.000 0.000 0.264 97 N C -1.372 174.098 175.510 -0.066 0.000 1.348 97 N CA -0.779 52.293 53.050 0.036 0.000 0.819 97 N CB 1.453 39.964 38.487 0.040 0.000 1.521 97 N HN 0.007 nan 8.380 nan 0.000 0.497 98 A N 0.743 123.540 122.820 -0.039 0.000 2.343 98 A HA 0.826 5.146 4.320 -0.000 0.000 0.316 98 A C -1.077 176.416 177.584 -0.152 0.000 1.104 98 A CA -0.429 51.519 52.037 -0.149 0.000 0.768 98 A CB 0.247 19.290 19.000 0.071 0.000 1.213 98 A HN 0.611 nan 8.150 nan 0.000 0.456 99 I N 2.087 122.458 120.570 -0.331 0.000 2.689 99 I HA 0.505 4.675 4.170 -0.000 0.000 0.299 99 I C -0.900 175.156 176.117 -0.100 0.000 1.059 99 I CA -0.517 60.695 61.300 -0.147 0.000 1.055 99 I CB 2.301 40.237 38.000 -0.108 0.000 1.243 99 I HN 0.493 nan 8.210 nan 0.000 0.425 100 I N 5.400 126.010 120.570 0.066 0.000 2.447 100 I HA 0.345 4.515 4.170 -0.000 0.000 0.287 100 I C -0.824 175.403 176.117 0.183 0.000 1.023 100 I CA -0.847 60.543 61.300 0.150 0.000 1.083 100 I CB 2.097 40.198 38.000 0.169 0.000 1.245 100 I HN 0.150 nan 8.210 nan 0.000 0.434 101 V N 5.569 125.645 119.914 0.271 0.000 2.350 101 V HA 0.699 4.819 4.120 -0.000 0.000 0.276 101 V C 0.324 176.609 176.094 0.317 0.000 1.028 101 V CA -0.411 62.089 62.300 0.333 0.000 0.860 101 V CB 1.165 33.321 31.823 0.555 0.000 0.990 101 V HN 0.800 nan 8.190 nan 0.000 0.453 102 A N 3.799 126.761 122.820 0.236 0.000 2.355 102 A HA 1.038 5.358 4.320 -0.000 0.000 0.317 102 A C 0.172 177.868 177.584 0.186 0.000 1.094 102 A CA 0.096 52.252 52.037 0.199 0.000 0.764 102 A CB 1.845 20.917 19.000 0.121 0.000 1.230 102 A HN 1.326 nan 8.150 nan 0.000 0.448 103 G N -0.764 108.150 108.800 0.190 0.000 2.428 103 G HA2 0.537 4.497 3.960 -0.000 0.000 0.304 103 G HA3 0.537 4.497 3.960 -0.000 0.000 0.304 103 G C -1.919 173.030 174.900 0.081 0.000 1.303 103 G CA -0.201 44.963 45.100 0.107 0.000 0.825 103 G HN 1.211 nan 8.290 nan 0.000 0.484 104 V N 1.568 121.494 119.914 0.020 0.000 2.444 104 V HA 0.339 4.459 4.120 -0.000 0.000 0.294 104 V C 0.751 176.821 176.094 -0.041 0.000 1.022 104 V CA -0.625 61.671 62.300 -0.006 0.000 0.850 104 V CB 1.427 33.238 31.823 -0.020 0.000 0.992 104 V HN 0.749 nan 8.190 nan 0.000 0.426 105 Q N 3.679 123.455 119.800 -0.039 0.000 1.965 105 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 105 Q C 2.225 178.181 176.000 -0.073 0.000 0.981 105 Q CA 1.952 57.701 55.803 -0.090 0.000 0.834 105 Q CB -0.549 28.152 28.738 -0.061 0.000 0.900 105 Q HN 0.978 nan 8.270 nan 0.000 0.426 106 G N 1.570 110.356 108.800 -0.023 0.000 2.479 106 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.220 106 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.220 106 G C 0.129 175.011 174.900 -0.031 0.000 1.115 106 G CA 0.371 45.457 45.100 -0.025 0.000 0.757 106 G HN 0.250 nan 8.290 nan 0.000 0.560 107 D N 0.682 121.067 120.400 -0.024 0.000 2.506 107 D HA 0.226 4.865 4.640 -0.000 0.000 0.234 107 D C 0.574 176.865 176.300 -0.014 0.000 1.143 107 D CA 0.488 54.476 54.000 -0.019 0.000 0.871 107 D CB 0.559 41.359 40.800 0.001 0.000 1.190 107 D HN 0.245 nan 8.370 nan 0.000 0.459 108 Q N 0.640 120.418 119.800 -0.036 0.000 2.259 108 Q HA 0.514 4.854 4.340 -0.000 0.000 0.246 108 Q C -0.754 175.263 176.000 0.029 0.000 0.920 108 Q CA -0.306 55.474 55.803 -0.038 0.000 0.895 108 Q CB 1.052 29.720 28.738 -0.116 0.000 1.220 108 Q HN 0.419 nan 8.270 nan 0.000 0.439 109 F N 2.451 122.343 119.950 -0.096 0.000 2.518 109 F HA 0.642 5.169 4.527 -0.000 0.000 0.323 109 F C -1.870 173.877 175.800 -0.088 0.000 1.129 109 F CA -1.136 56.804 58.000 -0.100 0.000 0.920 109 F CB 1.124 40.064 39.000 -0.100 0.000 1.160 109 F HN 0.452 nan 8.300 nan 0.000 0.440 110 L N 6.995 127.795 121.223 -0.704 0.000 2.596 110 L HA 0.584 4.924 4.340 -0.000 0.000 0.265 110 L C -1.417 175.062 176.870 -0.651 0.000 0.962 110 L CA -0.180 54.399 54.840 -0.434 0.000 0.891 110 L CB 1.517 43.458 42.059 -0.196 0.000 1.248 110 L HN 0.784 nan 8.230 nan 0.000 0.410 111 R N 2.798 122.954 120.500 -0.573 0.000 2.740 111 R HA 0.516 4.856 4.340 -0.000 0.000 0.273 111 R C -2.038 174.215 176.300 -0.078 0.000 0.998 111 R CA -0.713 55.047 56.100 -0.567 0.000 0.900 111 R CB 2.010 31.489 30.300 -1.369 0.000 1.223 111 R HN 0.594 nan 8.270 nan 0.000 0.466 112 Y N 2.480 122.691 120.300 -0.149 0.000 2.468 112 Y HA 0.714 5.264 4.550 -0.000 0.000 0.342 112 Y C -1.555 174.326 175.900 -0.032 0.000 1.021 112 Y CA -0.630 57.415 58.100 -0.093 0.000 1.079 112 Y CB 1.961 40.205 38.460 -0.360 0.000 1.226 112 Y HN 0.330 nan 8.280 nan 0.000 0.460 113 V N 6.111 125.628 119.914 -0.662 0.000 2.924 113 V HA 0.468 4.588 4.120 -0.000 0.000 0.300 113 V C -1.899 173.747 176.094 -0.747 0.000 1.227 113 V CA -0.446 61.545 62.300 -0.515 0.000 0.954 113 V CB 1.803 33.431 31.823 -0.324 0.000 1.055 113 V HN 1.050 nan 8.190 nan 0.000 0.429 114 N N 4.613 123.030 118.700 -0.470 0.000 0.000 114 N HA 0.449 5.189 4.740 -0.000 0.000 0.000 114 N C 0.957 176.347 175.510 -0.200 0.000 0.000 114 N CA -0.398 52.461 53.050 -0.319 0.000 0.000 114 N CB 0.848 39.265 38.487 -0.117 0.000 0.000 114 N HN 0.763 nan 8.380 nan 0.000 0.000 115 L N -2.370 118.723 121.223 -0.217 0.000 2.351 115 L HA 0.025 4.365 4.340 -0.000 0.000 0.220 115 L C 0.733 177.485 176.870 -0.198 0.000 1.127 115 L CA 1.403 56.092 54.840 -0.252 0.000 0.786 115 L CB -0.521 41.257 42.059 -0.469 0.000 0.914 115 L HN 0.454 nan 8.230 nan 0.000 0.443 116 L N 0.301 121.447 121.223 -0.129 0.000 2.477 116 L HA 0.276 4.616 4.340 -0.000 0.000 0.220 116 L C 1.679 178.583 176.870 0.057 0.000 1.106 116 L CA 0.645 55.454 54.840 -0.052 0.000 0.851 116 L CB -0.159 41.891 42.059 -0.015 0.000 0.994 116 L HN 0.626 nan 8.230 nan 0.000 0.462 117 G N 0.015 108.833 108.800 0.030 0.000 2.176 117 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.232 117 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.232 117 G C 0.242 175.165 174.900 0.039 0.000 0.986 117 G CA -0.048 45.105 45.100 0.088 0.000 0.643 117 G HN 0.054 nan 8.290 nan 0.000 0.522 118 V N 2.053 122.000 119.914 0.054 0.000 2.637 118 V HA 0.579 4.699 4.120 -0.000 0.000 0.296 118 V C 0.978 177.104 176.094 0.053 0.000 1.046 118 V CA 0.905 63.259 62.300 0.090 0.000 1.066 118 V CB 1.146 33.073 31.823 0.175 0.000 0.968 118 V HN 0.963 nan 8.190 nan 0.000 0.483 119 T N 2.251 116.850 114.554 0.075 0.000 2.906 119 T HA 0.854 5.204 4.350 -0.000 0.000 0.295 119 T C -1.085 173.666 174.700 0.085 0.000 1.061 119 T CA -0.677 61.459 62.100 0.061 0.000 1.000 119 T CB 2.148 71.169 68.868 0.256 0.000 1.103 119 T HN 0.980 nan 8.240 nan 0.000 0.486 120 Y N -1.975 118.430 120.300 0.175 0.000 2.732 120 Y HA 0.766 5.316 4.550 -0.000 0.000 0.342 120 Y C -1.219 174.646 175.900 -0.059 0.000 1.203 120 Y CA -1.377 56.737 58.100 0.023 0.000 1.092 120 Y CB 0.530 38.983 38.460 -0.012 0.000 1.345 120 Y HN 0.764 nan 8.280 nan 0.000 0.458 121 S N 0.854 116.637 115.700 0.139 0.000 2.568 121 S HA 0.873 5.343 4.470 -0.000 0.000 0.293 121 S C -1.204 173.388 174.600 -0.014 0.000 1.089 121 S CA -0.551 57.639 58.200 -0.016 0.000 0.945 121 S CB 1.895 64.986 63.200 -0.182 0.000 1.077 121 S HN 0.924 nan 8.310 nan 0.000 0.485 122 S N 0.799 116.472 115.700 -0.045 0.000 2.552 122 S HA 0.492 4.962 4.470 -0.000 0.000 0.272 122 S C -2.595 171.968 174.600 -0.062 0.000 1.150 122 S CA -1.101 57.063 58.200 -0.060 0.000 0.849 122 S CB 1.129 64.286 63.200 -0.071 0.000 1.113 122 S HN 0.301 nan 8.310 nan 0.000 0.458 123 P HA -0.003 nan 4.420 nan 0.000 0.220 123 P C 0.305 177.588 177.300 -0.029 0.000 1.144 123 P CA 1.399 64.471 63.100 -0.046 0.000 0.800 123 P CB -0.044 31.634 31.700 -0.037 0.000 0.772 124 T N -3.352 111.185 114.554 -0.029 0.000 2.909 124 T HA 0.680 5.030 4.350 -0.000 0.000 0.299 124 T C -1.150 173.545 174.700 -0.009 0.000 1.073 124 T CA -0.870 61.223 62.100 -0.012 0.000 0.999 124 T CB 1.340 70.201 68.868 -0.012 0.000 1.098 124 T HN -0.209 nan 8.240 nan 0.000 0.477 125 L N 1.356 122.591 121.223 0.020 0.000 2.472 125 L HA 0.867 5.207 4.340 -0.000 0.000 0.260 125 L C -0.630 176.282 176.870 0.069 0.000 0.963 125 L CA -1.211 53.659 54.840 0.049 0.000 0.829 125 L CB 2.184 44.307 42.059 0.107 0.000 1.348 125 L HN 1.130 nan 8.230 nan 0.000 0.408 126 A N 0.805 123.661 122.820 0.060 0.000 2.572 126 A HA 0.871 5.191 4.320 -0.000 0.000 0.295 126 A C -0.650 176.999 177.584 0.109 0.000 1.072 126 A CA -0.493 51.595 52.037 0.084 0.000 0.691 126 A CB 2.129 21.155 19.000 0.043 0.000 1.291 126 A HN 0.633 nan 8.150 nan 0.000 0.404 127 T N -0.728 113.934 114.554 0.181 0.000 2.888 127 T HA 0.737 5.087 4.350 -0.000 0.000 0.284 127 T C 0.878 175.693 174.700 0.191 0.000 1.017 127 T CA 0.596 62.842 62.100 0.244 0.000 1.022 127 T CB 1.168 70.225 68.868 0.316 0.000 1.013 127 T HN 2.694 nan 8.240 nan 0.000 0.465 128 G N 2.080 110.989 108.800 0.181 0.000 2.583 128 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.292 128 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.292 128 G C 0.437 175.457 174.900 0.201 0.000 1.203 128 G CA 0.577 45.796 45.100 0.198 0.000 0.987 128 G HN 0.800 nan 8.290 nan 0.000 0.554 129 F N 2.614 122.679 119.950 0.191 0.000 2.192 129 F HA -0.010 4.517 4.527 -0.000 0.000 0.301 129 F C 2.900 178.800 175.800 0.167 0.000 1.079 129 F CA 2.860 60.986 58.000 0.209 0.000 1.303 129 F CB -0.524 38.556 39.000 0.133 0.000 1.024 129 F HN 0.547 nan 8.300 nan 0.000 0.494 130 G N -1.117 107.848 108.800 0.275 0.000 2.443 130 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.219 130 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.219 130 G C 1.818 176.745 174.900 0.045 0.000 1.131 130 G CA 0.595 45.789 45.100 0.157 0.000 0.775 130 G HN 0.489 nan 8.290 nan 0.000 0.547 131 A N 0.307 123.096 122.820 -0.051 0.000 2.019 131 A HA 0.018 4.338 4.320 -0.000 0.000 0.219 131 A C 2.019 179.376 177.584 -0.377 0.000 1.164 131 A CA 1.856 53.739 52.037 -0.257 0.000 0.644 131 A CB -0.398 18.363 19.000 -0.398 0.000 0.805 131 A HN 0.525 nan 8.150 nan 0.000 0.449 132 H N -1.972 117.070 119.070 -0.047 0.000 2.439 132 H HA 0.272 4.828 4.556 -0.000 0.000 0.299 132 H C 2.088 177.417 175.328 0.001 0.000 1.033 132 H CA 1.243 57.256 56.048 -0.060 0.000 1.348 132 H CB -0.018 29.657 29.762 -0.146 0.000 1.449 132 H HN 0.337 nan 8.280 nan 0.000 0.544 133 M N -0.225 119.486 119.600 0.184 0.000 2.412 133 M HA 0.197 4.677 4.480 -0.000 0.000 0.263 133 M C 2.477 178.832 176.300 0.092 0.000 1.122 133 M CA 0.917 56.310 55.300 0.155 0.000 1.179 133 M CB 0.034 32.773 32.600 0.232 0.000 1.335 133 M HN 0.310 nan 8.290 nan 0.000 0.465 134 A N 1.263 124.134 122.820 0.085 0.000 1.877 134 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 134 A C 1.901 179.495 177.584 0.016 0.000 1.186 134 A CA 1.795 53.858 52.037 0.043 0.000 0.620 134 A CB -0.907 18.119 19.000 0.043 0.000 0.822 134 A HN 0.443 nan 8.150 nan 0.000 0.443 135 N N 0.121 118.819 118.700 -0.003 0.000 2.061 135 N HA -0.130 4.610 4.740 -0.000 0.000 0.193 135 N C -0.721 174.775 175.510 -0.022 0.000 1.030 135 N CA 1.999 55.032 53.050 -0.028 0.000 0.856 135 N CB -1.601 36.844 38.487 -0.071 0.000 1.023 135 N HN 0.299 nan 8.380 nan 0.000 0.424 136 P HA -0.063 nan 4.420 nan 0.000 0.219 136 P C 1.573 178.871 177.300 -0.004 0.000 1.146 136 P CA 0.831 63.926 63.100 -0.010 0.000 0.808 136 P CB 0.050 31.751 31.700 0.003 0.000 0.779 137 L N -1.591 119.634 121.223 0.003 0.000 2.034 137 L HA -0.099 4.241 4.340 -0.000 0.000 0.203 137 L C 2.419 179.288 176.870 -0.001 0.000 1.074 137 L CA 1.265 56.107 54.840 0.003 0.000 0.748 137 L CB -1.157 40.907 42.059 0.008 0.000 0.905 137 L HN -0.085 nan 8.230 nan 0.000 0.439 138 L N -0.396 120.826 121.223 -0.001 0.000 2.127 138 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 138 L C 2.658 179.525 176.870 -0.005 0.000 1.089 138 L CA 1.222 56.062 54.840 -0.000 0.000 0.757 138 L CB -0.626 41.435 42.059 0.003 0.000 0.899 138 L HN 0.234 nan 8.230 nan 0.000 0.434 139 R N 0.251 120.743 120.500 -0.013 0.000 2.237 139 R HA -0.117 4.223 4.340 -0.000 0.000 0.219 139 R C 2.040 178.331 176.300 -0.015 0.000 1.080 139 R CA 0.785 56.873 56.100 -0.019 0.000 0.995 139 R CB -0.093 30.188 30.300 -0.031 0.000 0.875 139 R HN 0.334 nan 8.270 nan 0.000 0.462 140 K N -0.061 120.333 120.400 -0.010 0.000 2.365 140 K HA 0.043 4.363 4.320 -0.000 0.000 0.197 140 K C 0.461 177.058 176.600 -0.005 0.000 1.042 140 K CA 0.288 56.570 56.287 -0.008 0.000 0.987 140 K CB 0.479 32.975 32.500 -0.007 0.000 0.779 140 K HN -0.063 nan 8.250 nan 0.000 0.484 145 K N 1.031 121.448 120.400 0.028 0.000 2.444 145 K HA 0.223 4.543 4.320 -0.000 0.000 0.193 145 K C -0.020 176.602 176.600 0.038 0.000 1.024 145 K CA 0.628 56.931 56.287 0.027 0.000 1.077 145 K CB 0.392 32.902 32.500 0.016 0.000 0.833 145 K HN 0.199 nan 8.250 nan 0.000 0.517 146 T N 1.689 116.280 114.554 0.061 0.000 2.794 146 T HA 0.166 4.516 4.350 -0.000 0.000 0.280 146 T C 0.190 174.952 174.700 0.103 0.000 0.987 146 T CA -0.723 61.422 62.100 0.074 0.000 0.993 146 T CB 1.685 70.608 68.868 0.092 0.000 0.939 146 T HN 0.187 nan 8.240 nan 0.000 0.449 147 T N -0.734 113.841 114.554 0.035 0.000 2.927 147 T HA 0.381 4.731 4.350 -0.000 0.000 0.281 147 T C 1.584 176.170 174.700 -0.191 0.000 0.998 147 T CA -0.862 61.228 62.100 -0.016 0.000 1.019 147 T CB 0.804 69.654 68.868 -0.029 0.000 1.061 147 T HN 0.179 nan 8.240 nan 0.000 0.518 148 V N 1.516 121.191 119.914 -0.398 0.000 2.469 148 V HA -0.174 3.946 4.120 -0.000 0.000 0.251 148 V C 2.829 178.726 176.094 -0.329 0.000 1.064 148 V CA 1.774 63.658 62.300 -0.693 0.000 1.066 148 V CB -1.298 30.182 31.823 -0.572 0.000 0.667 148 V HN 0.790 nan 8.190 nan 0.000 0.461 149 Q N 0.074 119.763 119.800 -0.185 0.000 1.993 149 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 149 Q C 2.315 178.263 176.000 -0.087 0.000 0.984 149 Q CA 1.942 57.681 55.803 -0.107 0.000 0.837 149 Q CB -0.867 27.831 28.738 -0.066 0.000 0.902 149 Q HN 0.496 nan 8.270 nan 0.000 0.423 150 V N 0.947 120.817 119.914 -0.074 0.000 2.219 150 V HA -0.349 3.771 4.120 -0.000 0.000 0.248 150 V C 2.188 178.254 176.094 -0.046 0.000 1.053 150 V CA 2.033 64.306 62.300 -0.044 0.000 1.009 150 V CB -1.379 30.429 31.823 -0.024 0.000 0.636 150 V HN 0.486 nan 8.190 nan 0.000 0.445 151 A N -0.493 122.289 122.820 -0.064 0.000 1.884 151 A HA -0.362 3.958 4.320 -0.000 0.000 0.219 151 A C 2.296 179.851 177.584 -0.048 0.000 1.197 151 A CA 2.505 54.518 52.037 -0.040 0.000 0.637 151 A CB -0.792 18.186 19.000 -0.038 0.000 0.827 151 A HN 0.670 nan 8.150 nan 0.000 0.450 152 E N -0.583 119.559 120.200 -0.097 0.000 2.118 152 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 152 E C 2.061 178.649 176.600 -0.020 0.000 0.992 152 E CA 1.490 57.856 56.400 -0.055 0.000 0.804 152 E CB -0.159 29.496 29.700 -0.076 0.000 0.741 152 E HN 0.778 nan 8.360 nan 0.000 0.458 153 E N -0.114 120.070 120.200 -0.027 0.000 2.031 153 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 153 E C 2.008 178.601 176.600 -0.011 0.000 0.994 153 E CA 1.054 57.446 56.400 -0.013 0.000 0.800 153 E CB -0.206 29.484 29.700 -0.016 0.000 0.752 153 E HN 0.330 nan 8.360 nan 0.000 0.447 154 A N 1.692 124.505 122.820 -0.012 0.000 1.884 154 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 154 A C 2.174 179.749 177.584 -0.015 0.000 1.197 154 A CA 1.841 53.872 52.037 -0.009 0.000 0.637 154 A CB -0.780 18.219 19.000 -0.002 0.000 0.827 154 A HN 0.371 nan 8.150 nan 0.000 0.450 155 I N -0.130 120.434 120.570 -0.010 0.000 2.163 155 I HA -0.205 3.965 4.170 -0.000 0.000 0.243 155 I C 2.554 178.639 176.117 -0.054 0.000 1.085 155 I CA 1.426 62.716 61.300 -0.017 0.000 1.347 155 I CB -1.426 36.582 38.000 0.013 0.000 1.044 155 I HN 0.167 nan 8.210 nan 0.000 0.408 156 V N 1.488 121.390 119.914 -0.020 0.000 2.392 156 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 156 V C 2.413 178.446 176.094 -0.102 0.000 1.059 156 V CA 2.113 64.397 62.300 -0.027 0.000 1.051 156 V CB -0.966 30.891 31.823 0.058 0.000 0.658 156 V HN 0.537 nan 8.190 nan 0.000 0.455 157 N N 0.526 119.187 118.700 -0.065 0.000 2.080 157 N HA -0.178 4.562 4.740 -0.000 0.000 0.189 157 N C 1.972 177.425 175.510 -0.095 0.000 1.036 157 N CA 1.671 54.681 53.050 -0.067 0.000 0.846 157 N CB -0.057 38.413 38.487 -0.030 0.000 1.015 157 N HN 0.422 nan 8.380 nan 0.000 0.423 158 A N 1.966 124.740 122.820 -0.077 0.000 1.903 158 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 158 A C 2.275 179.783 177.584 -0.128 0.000 1.191 158 A CA 1.769 53.766 52.037 -0.066 0.000 0.638 158 A CB -0.624 18.352 19.000 -0.042 0.000 0.823 158 A HN 0.343 nan 8.150 nan 0.000 0.451 159 M N -0.954 118.506 119.600 -0.234 0.000 2.144 159 M HA -0.177 4.303 4.480 -0.000 0.000 0.260 159 M C 2.152 178.264 176.300 -0.313 0.000 1.067 159 M CA 2.021 57.086 55.300 -0.390 0.000 1.095 159 M CB -1.270 30.793 32.600 -0.896 0.000 1.365 159 M HN 0.635 nan 8.290 nan 0.000 0.406 160 R N -0.032 120.301 120.500 -0.280 0.000 2.057 160 R HA -0.081 4.259 4.340 -0.000 0.000 0.229 160 R C 2.125 178.206 176.300 -0.366 0.000 1.136 160 R CA 1.335 57.248 56.100 -0.310 0.000 0.952 160 R CB -0.196 29.918 30.300 -0.309 0.000 0.848 160 R HN 0.170 nan 8.270 nan 0.000 0.430 161 V N 1.867 121.656 119.914 -0.209 0.000 2.324 161 V HA -0.300 3.820 4.120 -0.000 0.000 0.250 161 V C 2.408 178.513 176.094 0.018 0.000 1.060 161 V CA 1.925 64.213 62.300 -0.020 0.000 1.042 161 V CB -0.471 31.384 31.823 0.052 0.000 0.650 161 V HN 0.379 nan 8.190 nan 0.000 0.450 162 L N -1.537 119.676 121.223 -0.016 0.000 2.131 162 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 162 L C 2.472 179.337 176.870 -0.009 0.000 1.092 162 L CA 1.753 56.591 54.840 -0.004 0.000 0.759 162 L CB -0.666 41.391 42.059 -0.004 0.000 0.903 162 L HN 0.408 nan 8.230 nan 0.000 0.435 163 Y N -0.423 119.787 120.300 -0.150 0.000 2.293 163 Y HA -0.252 4.298 4.550 0.000 0.000 0.291 163 Y C 2.351 178.271 175.900 0.034 0.000 1.137 163 Y CA 1.166 59.208 58.100 -0.096 0.000 1.202 163 Y CB -0.256 38.118 38.460 -0.144 0.000 0.990 163 Y HN 0.059 nan 8.280 nan 0.000 0.537 164 Y N 0.056 120.328 120.300 -0.047 0.000 2.220 164 Y HA -0.092 4.458 4.550 -0.000 0.000 0.291 164 Y C 2.133 177.961 175.900 -0.120 0.000 1.129 164 Y CA 1.419 59.455 58.100 -0.107 0.000 1.161 164 Y CB -0.259 38.148 38.460 -0.089 0.000 0.997 164 Y HN 0.002 nan 8.280 nan 0.000 0.522 165 R N -0.513 120.022 120.500 0.059 0.000 2.365 165 R HA 0.121 4.461 4.340 -0.000 0.000 0.223 165 R C -0.428 175.695 176.300 -0.295 0.000 0.899 165 R CA 0.139 56.217 56.100 -0.037 0.000 1.059 165 R CB -0.228 30.115 30.300 0.072 0.000 1.086 165 R HN 0.146 nan 8.270 nan 0.000 0.522 166 D N 0.861 120.992 120.400 -0.448 0.000 2.396 166 D HA 0.289 4.929 4.640 -0.000 0.000 0.225 166 D C 0.697 176.777 176.300 -0.366 0.000 1.121 166 D CA -0.295 53.230 54.000 -0.792 0.000 0.853 166 D CB 1.513 41.860 40.800 -0.754 0.000 1.043 166 D HN 0.071 nan 8.370 nan 0.000 0.500 167 A N 4.878 127.533 122.820 -0.275 0.000 2.225 167 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 167 A C 1.479 179.020 177.584 -0.071 0.000 1.164 167 A CA 0.758 52.722 52.037 -0.122 0.000 0.710 167 A CB -0.010 18.954 19.000 -0.060 0.000 0.780 167 A HN 0.423 nan 8.150 nan 0.000 0.473 168 R N 0.196 120.647 120.500 -0.082 0.000 2.613 168 R HA 0.153 4.493 4.340 -0.000 0.000 0.361 168 R C 0.074 176.390 176.300 0.027 0.000 1.072 168 R CA 0.592 56.691 56.100 -0.001 0.000 1.089 168 R CB -0.247 30.077 30.300 0.040 0.000 1.343 168 R HN 0.577 nan 8.270 nan 0.000 0.571 169 S N -1.011 114.699 115.700 0.017 0.000 2.718 169 S HA 0.603 5.073 4.470 -0.000 0.000 0.300 169 S C 0.064 174.791 174.600 0.212 0.000 1.117 169 S CA -0.569 57.691 58.200 0.100 0.000 1.002 169 S CB 2.544 65.799 63.200 0.091 0.000 1.092 169 S HN 0.031 nan 8.310 nan 0.000 0.542 170 S N -0.762 115.078 115.700 0.234 0.000 2.600 170 S HA 0.465 4.935 4.470 -0.000 0.000 0.300 170 S C 0.648 175.287 174.600 0.065 0.000 1.087 170 S CA -0.906 57.429 58.200 0.225 0.000 0.965 170 S CB 1.686 64.972 63.200 0.143 0.000 1.089 170 S HN 0.846 nan 8.310 nan 0.000 0.496 171 R N 1.318 121.715 120.500 -0.172 0.000 2.193 171 R HA 0.146 4.486 4.340 -0.000 0.000 0.213 171 R C -0.457 175.774 176.300 -0.115 0.000 1.055 171 R CA 0.729 56.474 56.100 -0.592 0.000 0.995 171 R CB -0.139 29.826 30.300 -0.559 0.000 0.893 171 R HN 0.608 nan 8.270 nan 0.000 0.459 172 N N 0.029 118.745 118.700 0.027 0.000 2.421 172 N HA 0.273 5.013 4.740 -0.000 0.000 0.285 172 N C -1.077 174.569 175.510 0.226 0.000 1.027 172 N CA -0.453 52.655 53.050 0.096 0.000 0.918 172 N CB 1.219 39.721 38.487 0.025 0.000 1.152 172 N HN 0.081 nan 8.380 nan 0.000 0.485 173 F N -1.789 118.139 119.950 -0.037 0.000 2.726 173 F HA 0.806 5.333 4.527 -0.000 0.000 0.324 173 F C -0.718 175.067 175.800 -0.024 0.000 1.140 173 F CA -1.070 56.918 58.000 -0.019 0.000 0.964 173 F CB 1.205 40.187 39.000 -0.030 0.000 1.399 173 F HN 0.156 nan 8.300 nan 0.000 0.491 174 S N 1.054 116.765 115.700 0.019 0.000 2.542 174 S HA 0.756 5.226 4.470 -0.000 0.000 0.293 174 S C -1.607 172.933 174.600 -0.100 0.000 1.089 174 S CA -0.700 57.400 58.200 -0.167 0.000 0.961 174 S CB 1.919 65.059 63.200 -0.100 0.000 1.062 174 S HN 0.795 nan 8.310 nan 0.000 0.483 175 L N 2.262 123.334 121.223 -0.251 0.000 2.410 175 L HA 0.897 5.237 4.340 -0.000 0.000 0.270 175 L C -1.013 175.670 176.870 -0.312 0.000 0.983 175 L CA -0.403 54.351 54.840 -0.144 0.000 0.822 175 L CB 1.467 43.532 42.059 0.010 0.000 1.285 175 L HN 0.788 nan 8.230 nan 0.000 0.409 176 A N 5.870 128.545 122.820 -0.241 0.000 2.365 176 A HA 0.841 5.161 4.320 -0.000 0.000 0.318 176 A C -1.145 176.424 177.584 -0.025 0.000 1.091 176 A CA -0.541 51.370 52.037 -0.209 0.000 0.763 176 A CB 1.213 20.067 19.000 -0.242 0.000 1.248 176 A HN 0.648 nan 8.150 nan 0.000 0.442 177 I N 2.064 122.652 120.570 0.030 0.000 2.436 177 I HA 0.386 4.556 4.170 -0.000 0.000 0.289 177 I C -1.318 174.875 176.117 0.126 0.000 1.010 177 I CA -0.513 60.850 61.300 0.105 0.000 1.098 177 I CB 1.956 40.011 38.000 0.092 0.000 1.266 177 I HN 0.421 nan 8.210 nan 0.000 0.434 178 I N 4.875 125.532 120.570 0.145 0.000 2.390 178 I HA 0.259 4.429 4.170 -0.000 0.000 0.283 178 I C -0.525 175.653 176.117 0.101 0.000 1.016 178 I CA -0.001 61.361 61.300 0.104 0.000 1.151 178 I CB 1.219 39.264 38.000 0.074 0.000 1.293 178 I HN 0.470 nan 8.210 nan 0.000 0.458 179 D N 4.006 124.476 120.400 0.117 0.000 2.217 179 D HA 0.268 4.908 4.640 -0.000 0.000 0.243 179 D C 1.093 177.423 176.300 0.051 0.000 1.054 179 D CA -0.664 53.408 54.000 0.120 0.000 0.838 179 D CB 1.309 42.222 40.800 0.189 0.000 1.162 179 D HN 0.517 nan 8.370 nan 0.000 0.472 180 K N 1.973 122.380 120.400 0.011 0.000 2.585 180 K HA -0.030 4.290 4.320 -0.000 0.000 0.194 180 K C -0.032 176.580 176.600 0.019 0.000 1.037 180 K CA 0.542 56.831 56.287 0.002 0.000 0.964 180 K CB -0.076 32.413 32.500 -0.019 0.000 0.787 180 K HN 0.212 nan 8.250 nan 0.000 0.488 184 L N 1.689 122.955 121.223 0.071 0.000 2.257 184 L HA 0.671 5.011 4.340 -0.000 0.000 0.290 184 L C -0.516 176.420 176.870 0.110 0.000 1.044 184 L CA -0.348 54.550 54.840 0.098 0.000 0.810 184 L CB 1.251 43.374 42.059 0.107 0.000 1.193 184 L HN 0.473 nan 8.230 nan 0.000 0.425 185 T N 5.228 119.848 114.554 0.110 0.000 2.756 185 T HA 0.320 4.670 4.350 -0.000 0.000 0.290 185 T C -0.775 174.007 174.700 0.138 0.000 0.985 185 T CA -0.067 62.096 62.100 0.106 0.000 0.955 185 T CB 0.635 69.540 68.868 0.062 0.000 0.930 185 T HN 0.331 nan 8.240 nan 0.000 0.451 186 F N 4.392 124.350 119.950 0.013 0.000 2.325 186 F HA 0.417 4.944 4.527 -0.000 0.000 0.369 186 F C 0.157 175.951 175.800 -0.010 0.000 1.095 186 F CA -1.121 56.884 58.000 0.009 0.000 1.082 186 F CB 0.578 39.584 39.000 0.010 0.000 1.289 186 F HN 0.298 nan 8.300 nan 0.000 0.462 187 K N 6.191 126.554 120.400 -0.062 0.000 2.227 187 K HA 0.364 4.684 4.320 -0.000 0.000 0.280 187 K C -0.501 176.050 176.600 -0.082 0.000 1.041 187 K CA -0.584 55.675 56.287 -0.048 0.000 0.905 187 K CB 1.553 33.986 32.500 -0.113 0.000 1.068 187 K HN 0.556 nan 8.250 nan 0.000 0.470 188 K N 1.644 122.059 120.400 0.025 0.000 2.281 188 K HA 0.228 4.548 4.320 -0.000 0.000 0.242 188 K C -0.440 176.108 176.600 -0.086 0.000 0.971 188 K CA -0.866 55.433 56.287 0.021 0.000 0.834 188 K CB 1.344 33.939 32.500 0.157 0.000 1.181 188 K HN 0.534 nan 8.250 nan 0.000 0.435 189 N N 0.276 118.908 118.700 -0.113 0.000 2.735 189 N HA -0.193 4.547 4.740 -0.000 0.000 0.248 189 N C -1.182 174.191 175.510 -0.228 0.000 1.083 189 N CA 0.302 53.272 53.050 -0.133 0.000 0.703 189 N CB -1.223 37.225 38.487 -0.064 0.000 1.005 189 N HN 0.229 nan 8.380 nan 0.000 0.550 190 L N 0.144 121.090 121.223 -0.462 0.000 2.475 190 L HA 0.430 4.770 4.340 -0.000 0.000 0.253 190 L C 0.821 177.435 176.870 -0.427 0.000 1.198 190 L CA 0.459 54.940 54.840 -0.599 0.000 0.814 190 L CB 0.504 41.819 42.059 -1.240 0.000 1.134 190 L HN 0.213 nan 8.230 nan 0.000 0.478 191 Q N -0.388 119.326 119.800 -0.143 0.000 2.416 191 Q HA 0.449 4.788 4.340 -0.000 0.000 0.281 191 Q C -1.539 174.572 176.000 0.186 0.000 1.067 191 Q CA -0.884 54.949 55.803 0.049 0.000 0.809 191 Q CB 2.831 31.558 28.738 -0.018 0.000 1.418 191 Q HN 0.262 nan 8.270 nan 0.000 0.411 192 V N 3.225 123.188 119.914 0.081 0.000 2.439 192 V HA 0.109 4.229 4.120 -0.000 0.000 0.271 192 V C 0.112 176.213 176.094 0.011 0.000 1.040 192 V CA 0.283 62.582 62.300 -0.003 0.000 1.002 192 V CB 0.649 32.345 31.823 -0.211 0.000 1.000 192 V HN 0.585 nan 8.190 nan 0.000 0.477 193 E N 3.622 123.848 120.200 0.044 0.000 2.316 193 E HA 0.439 4.789 4.350 -0.000 0.000 0.258 193 E C 0.032 176.676 176.600 0.072 0.000 0.952 193 E CA -0.970 55.467 56.400 0.063 0.000 0.818 193 E CB 0.727 30.459 29.700 0.055 0.000 1.260 193 E HN 0.626 nan 8.360 nan 0.000 0.416 194 N N 0.173 118.930 118.700 0.096 0.000 2.738 194 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 194 N C -0.529 175.065 175.510 0.140 0.000 1.047 194 N CA 0.754 53.867 53.050 0.105 0.000 0.707 194 N CB -1.394 37.135 38.487 0.071 0.000 0.937 194 N HN 0.447 nan 8.380 nan 0.000 0.545 195 M N 0.381 120.108 119.600 0.213 0.000 2.249 195 M HA 0.199 4.679 4.480 -0.000 0.000 0.351 195 M C 0.785 177.233 176.300 0.246 0.000 1.180 195 M CA 0.066 55.543 55.300 0.296 0.000 1.127 195 M CB 1.319 34.217 32.600 0.496 0.000 1.546 195 M HN -0.144 nan 8.290 nan 0.000 0.461 196 K N 1.878 122.353 120.400 0.125 0.000 2.262 196 K HA 0.181 4.501 4.320 -0.000 0.000 0.282 196 K C -0.670 175.839 176.600 -0.151 0.000 1.066 196 K CA 0.173 56.504 56.287 0.073 0.000 0.901 196 K CB 1.101 33.652 32.500 0.085 0.000 1.089 196 K HN 0.730 nan 8.250 nan 0.000 0.476 197 W N 0.525 121.894 121.300 0.116 0.000 2.340 197 W HA 0.010 4.670 4.660 -0.000 0.000 0.250 197 W C 1.469 177.798 176.519 -0.317 0.000 0.952 197 W CA -0.340 56.904 57.345 -0.168 0.000 1.219 197 W CB 0.504 29.919 29.460 -0.076 0.000 0.921 197 W HN 0.688 nan 8.180 nan 0.000 0.603 198 D N 1.609 122.087 120.400 0.129 0.000 2.149 198 D HA -0.220 4.420 4.640 -0.000 0.000 0.194 198 D C 1.823 178.132 176.300 0.016 0.000 1.001 198 D CA 2.084 56.133 54.000 0.082 0.000 0.849 198 D CB -0.093 40.788 40.800 0.135 0.000 0.939 198 D HN 0.243 nan 8.370 nan 0.000 0.449 199 F N 0.600 120.581 119.950 0.052 0.000 2.373 199 F HA 0.061 4.588 4.527 -0.000 0.000 0.300 199 F C 2.151 177.977 175.800 0.044 0.000 1.080 199 F CA 0.670 58.686 58.000 0.026 0.000 1.417 199 F CB -1.079 37.913 39.000 -0.014 0.000 1.070 199 F HN -0.063 nan 8.300 nan 0.000 0.546 200 A N 2.267 124.673 122.820 -0.691 0.000 1.978 200 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 200 A C 2.458 179.973 177.584 -0.115 0.000 1.170 200 A CA 2.034 53.833 52.037 -0.397 0.000 0.636 200 A CB -0.831 17.993 19.000 -0.292 0.000 0.810 200 A HN 0.674 nan 8.150 nan 0.000 0.448 201 K N -0.582 119.777 120.400 -0.068 0.000 2.097 201 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 201 K C 0.547 177.152 176.600 0.008 0.000 1.049 201 K CA 1.601 57.877 56.287 -0.018 0.000 0.933 201 K CB -0.471 32.027 32.500 -0.003 0.000 0.717 201 K HN 0.248 nan 8.250 nan 0.000 0.442 202 D N 1.038 121.458 120.400 0.034 0.000 2.371 202 D HA 0.042 4.682 4.640 -0.000 0.000 0.221 202 D C 0.466 176.795 176.300 0.049 0.000 0.986 202 D CA 0.633 54.662 54.000 0.049 0.000 0.899 202 D CB 0.024 40.870 40.800 0.077 0.000 0.902 202 D HN 0.316 nan 8.370 nan 0.000 0.530 203 I N 2.741 123.340 120.570 0.048 0.000 2.306 203 I HA 0.095 4.265 4.170 -0.000 0.000 0.288 203 I C 0.279 176.414 176.117 0.029 0.000 1.036 203 I CA -0.616 60.715 61.300 0.052 0.000 1.221 203 I CB 0.506 38.555 38.000 0.081 0.000 1.385 203 I HN -0.245 nan 8.210 nan 0.000 0.472 204 K N 5.243 125.653 120.400 0.016 0.000 2.328 204 K HA 0.802 5.122 4.320 -0.000 0.000 0.246 204 K C 0.132 176.719 176.600 -0.022 0.000 0.955 204 K CA -0.387 55.900 56.287 -0.000 0.000 0.817 204 K CB 1.857 34.349 32.500 -0.013 0.000 1.208 204 K HN 0.628 nan 8.250 nan 0.000 0.432 205 G N 1.421 110.197 108.800 -0.040 0.000 2.692 205 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.248 205 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.248 205 G C -0.333 174.538 174.900 -0.048 0.000 1.340 205 G CA 0.563 45.576 45.100 -0.145 0.000 0.896 205 G HN 1.082 nan 8.290 nan 0.000 0.570 206 Y N -2.081 118.225 120.300 0.010 0.000 2.742 206 Y HA 0.615 5.165 4.550 -0.000 0.000 0.248 206 Y C 1.206 177.112 175.900 0.009 0.000 1.132 206 Y CA 0.164 58.270 58.100 0.011 0.000 1.142 206 Y CB -0.061 38.404 38.460 0.009 0.000 1.222 206 Y HN 1.772 nan 8.280 nan 0.000 0.575 207 G N 0.727 109.473 108.800 -0.090 0.000 4.259 207 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.131 207 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.131 207 G C 0.925 175.773 174.900 -0.086 0.000 2.033 207 G CA 0.293 45.371 45.100 -0.037 0.000 0.934 207 G HN 0.409 nan 8.290 nan 0.000 0.285 208 T N -0.720 113.746 114.554 -0.147 0.000 3.014 208 T HA 0.322 4.672 4.350 -0.000 0.000 0.250 208 T C 1.011 175.634 174.700 -0.128 0.000 1.060 208 T CA 1.012 63.047 62.100 -0.108 0.000 1.040 208 T CB 0.416 69.237 68.868 -0.078 0.000 0.971 208 T HN 0.461 nan 8.240 nan 0.000 0.497 209 Q N 1.332 121.010 119.800 -0.203 0.000 2.300 209 Q HA 0.131 4.471 4.340 -0.000 0.000 0.280 209 Q C 0.607 176.547 176.000 -0.100 0.000 1.033 209 Q CA 0.330 56.035 55.803 -0.164 0.000 0.903 209 Q CB 0.624 29.228 28.738 -0.223 0.000 1.195 209 Q HN 0.367 nan 8.270 nan 0.000 0.386 210 K N 3.755 124.114 120.400 -0.069 0.000 2.348 210 K HA 0.186 4.506 4.320 -0.000 0.000 0.194 210 K C 0.655 177.234 176.600 -0.034 0.000 1.052 210 K CA 0.213 56.473 56.287 -0.044 0.000 1.004 210 K CB 0.337 32.816 32.500 -0.034 0.000 0.873 210 K HN 0.654 nan 8.250 nan 0.000 0.523 211 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