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 3d29_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 0.000 174.746 174.700 0.077 0.000 1.109 -8 T CA 0.000 62.164 62.100 0.106 0.000 1.349 -8 T CB 0.000 68.915 68.868 0.077 0.000 0.612 -7 Q N 1.659 121.520 119.800 0.101 0.000 2.943 -7 Q HA 0.776 5.116 4.340 -0.000 0.000 0.341 -7 Q C -1.778 174.024 176.000 -0.330 0.000 0.858 -7 Q CA -1.349 54.422 55.803 -0.053 0.000 0.804 -7 Q CB 1.821 30.555 28.738 -0.006 0.000 1.399 -7 Q HN 0.626 nan 8.270 nan 0.000 0.511 -6 Q N -0.430 119.095 119.800 -0.457 0.000 2.268 -6 Q HA 0.555 4.895 4.340 -0.000 0.000 0.266 -6 Q C -2.819 172.809 176.000 -0.620 0.000 1.006 -6 Q CA -2.077 53.293 55.803 -0.721 0.000 0.824 -6 Q CB 2.345 30.842 28.738 -0.402 0.000 1.306 -6 Q HN 0.432 nan 8.270 nan 0.000 0.424 -5 P HA 0.027 nan 4.420 nan 0.000 0.268 -5 P C -0.202 176.958 177.300 -0.233 0.000 1.205 -5 P CA -0.168 62.663 63.100 -0.448 0.000 0.771 -5 P CB 1.148 32.580 31.700 -0.447 0.000 0.858 -4 I N 1.903 122.419 120.570 -0.091 0.000 3.904 -4 I HA 0.065 4.235 4.170 -0.000 0.000 0.235 -4 I C 0.884 177.047 176.117 0.078 0.000 1.062 -4 I CA 0.433 61.714 61.300 -0.033 0.000 1.574 -4 I CB -0.727 37.315 38.000 0.070 0.000 1.503 -4 I HN 0.039 nan 8.210 nan 0.000 0.463 -3 V N 3.217 123.249 119.914 0.196 0.000 2.461 -3 V HA 0.399 4.519 4.120 -0.000 0.000 0.275 -3 V C 0.156 176.361 176.094 0.184 0.000 1.047 -3 V CA -0.145 62.319 62.300 0.273 0.000 0.955 -3 V CB 0.782 32.807 31.823 0.336 0.000 0.988 -3 V HN 0.638 nan 8.190 nan 0.000 0.471 -2 T N 1.765 116.425 114.554 0.177 0.000 2.906 -2 T HA 0.807 5.157 4.350 -0.000 0.000 0.295 -2 T C -0.021 174.775 174.700 0.160 0.000 1.061 -2 T CA -0.292 61.902 62.100 0.157 0.000 1.000 -2 T CB 1.964 70.914 68.868 0.136 0.000 1.103 -2 T HN 0.845 nan 8.240 nan 0.000 0.486 2 S N 0.279 116.076 115.700 0.162 0.000 2.542 2 S HA 0.341 4.811 4.470 -0.000 0.000 0.287 2 S C -0.377 174.291 174.600 0.113 0.000 1.315 2 S CA -0.162 58.127 58.200 0.147 0.000 1.037 2 S CB 0.183 63.472 63.200 0.148 0.000 0.822 2 S HN 0.624 nan 8.310 nan 0.000 0.513 3 V N 4.059 124.041 119.914 0.113 0.000 2.524 3 V HA 0.481 4.601 4.120 -0.000 0.000 0.297 3 V C -0.032 176.119 176.094 0.094 0.000 1.035 3 V CA -0.645 61.715 62.300 0.099 0.000 0.867 3 V CB 1.161 33.048 31.823 0.107 0.000 1.004 3 V HN 0.800 nan 8.190 nan 0.000 0.426 4 I N 2.744 123.353 120.570 0.065 0.000 2.797 4 I HA 1.049 5.219 4.170 -0.000 0.000 0.307 4 I C -0.203 175.947 176.117 0.055 0.000 1.033 4 I CA -0.444 60.890 61.300 0.056 0.000 1.071 4 I CB 2.526 40.541 38.000 0.025 0.000 1.255 4 I HN 0.684 nan 8.210 nan 0.000 0.445 5 S N 4.873 120.607 115.700 0.056 0.000 2.595 5 S HA 0.786 5.256 4.470 -0.000 0.000 0.270 5 S C -0.819 173.812 174.600 0.052 0.000 1.145 5 S CA -0.879 57.357 58.200 0.059 0.000 0.825 5 S CB 1.836 65.079 63.200 0.072 0.000 1.107 5 S HN 1.157 nan 8.310 nan 0.000 0.461 6 M N -0.191 119.446 119.600 0.061 0.000 2.732 6 M HA 0.640 5.120 4.480 -0.000 0.000 0.272 6 M C -2.290 174.056 176.300 0.077 0.000 1.203 6 M CA -0.886 54.447 55.300 0.056 0.000 0.841 6 M CB 2.015 34.651 32.600 0.060 0.000 1.685 6 M HN 0.824 nan 8.290 nan 0.000 0.492 7 K N 0.726 121.152 120.400 0.043 0.000 2.203 7 K HA 0.760 5.080 4.320 -0.000 0.000 0.251 7 K C -1.601 175.033 176.600 0.057 0.000 0.944 7 K CA -0.667 55.617 56.287 -0.005 0.000 0.829 7 K CB 1.683 34.131 32.500 -0.087 0.000 1.125 7 K HN 0.751 nan 8.250 nan 0.000 0.430 8 Y N -1.798 118.501 120.300 -0.002 0.000 2.968 8 Y HA 0.338 4.888 4.550 -0.000 0.000 0.316 8 Y C -0.785 175.114 175.900 -0.002 0.000 1.359 8 Y CA -1.615 56.483 58.100 -0.002 0.000 1.107 8 Y CB -0.485 37.975 38.460 0.001 0.000 1.374 8 Y HN 0.669 nan 8.280 nan 0.000 0.621 9 D N 1.222 121.729 120.400 0.179 0.000 2.383 9 D HA -0.045 4.595 4.640 -0.000 0.000 0.275 9 D C 0.747 177.003 176.300 -0.072 0.000 1.344 9 D CA 0.388 54.420 54.000 0.053 0.000 0.984 9 D CB -0.433 40.438 40.800 0.119 0.000 1.104 9 D HN 0.752 nan 8.370 nan 0.000 0.524 10 N N 1.704 120.388 118.700 -0.027 0.000 1.894 10 N HA -0.305 4.435 4.740 -0.000 0.000 0.214 10 N C 0.552 176.053 175.510 -0.016 0.000 1.218 10 N CA 2.167 55.208 53.050 -0.015 0.000 0.917 10 N CB -0.938 37.543 38.487 -0.009 0.000 1.324 10 N HN 0.598 nan 8.380 nan 0.000 0.697 11 G N -1.639 106.468 108.800 -1.156 0.000 3.247 11 G HA2 0.691 4.651 3.960 -0.000 0.000 0.226 11 G HA3 0.691 4.651 3.960 -0.000 0.000 0.226 11 G C -0.917 173.477 174.900 -0.844 0.000 1.220 11 G CA -0.096 44.512 45.100 -0.820 0.000 0.875 11 G HN 0.889 nan 8.290 nan 0.000 0.606 12 V N -2.324 117.445 119.914 -0.242 0.000 3.114 12 V HA 0.714 4.834 4.120 -0.000 0.000 0.308 12 V C -0.079 176.151 176.094 0.227 0.000 1.168 12 V CA -0.780 61.531 62.300 0.018 0.000 1.015 12 V CB 1.753 33.582 31.823 0.011 0.000 1.050 12 V HN 0.721 nan 8.190 nan 0.000 0.433 13 I N 1.140 121.835 120.570 0.209 0.000 4.398 13 I HA 0.413 4.583 4.170 -0.000 0.000 0.310 13 I C -0.308 175.861 176.117 0.088 0.000 1.232 13 I CA 0.405 61.794 61.300 0.148 0.000 1.312 13 I CB 1.123 39.199 38.000 0.127 0.000 1.347 13 I HN 0.438 nan 8.210 nan 0.000 0.454 14 I N 1.081 121.654 120.570 0.004 0.000 2.802 14 I HA 0.732 4.902 4.170 -0.000 0.000 0.298 14 I C -0.468 175.662 176.117 0.023 0.000 1.176 14 I CA -0.718 60.588 61.300 0.009 0.000 1.025 14 I CB 1.636 39.625 38.000 -0.019 0.000 1.243 14 I HN 0.139 nan 8.210 nan 0.000 0.424 15 A N 3.294 126.138 122.820 0.039 0.000 2.621 15 A HA 0.658 4.978 4.320 -0.000 0.000 0.413 15 A C -1.776 175.849 177.584 0.069 0.000 0.733 15 A CA -0.190 51.885 52.037 0.063 0.000 0.506 15 A CB -0.408 18.642 19.000 0.083 0.000 2.054 15 A HN 2.160 nan 8.150 nan 0.000 0.439 16 A N 0.703 123.593 122.820 0.117 0.000 2.565 16 A HA 0.649 4.969 4.320 -0.000 0.000 0.298 16 A C -0.789 176.900 177.584 0.175 0.000 1.062 16 A CA 0.225 52.329 52.037 0.112 0.000 0.723 16 A CB 0.885 19.952 19.000 0.111 0.000 1.282 16 A HN 2.196 nan 8.150 nan 0.000 0.400 17 D N 2.596 123.085 120.400 0.148 0.000 2.736 17 D HA 0.306 4.946 4.640 -0.000 0.000 0.228 17 D C 1.161 177.560 176.300 0.166 0.000 1.077 17 D CA 1.095 55.211 54.000 0.194 0.000 1.096 17 D CB -0.991 39.891 40.800 0.137 0.000 1.138 17 D HN 1.667 nan 8.370 nan 0.000 0.461 18 T N -1.502 113.083 114.554 0.052 0.000 13.889 18 T HA -0.403 3.947 4.350 -0.000 0.000 0.419 18 T C 0.482 175.210 174.700 0.047 0.000 1.441 18 T CA 0.688 62.816 62.100 0.047 0.000 2.341 18 T CB -1.720 67.179 68.868 0.052 0.000 2.774 18 T HN 0.634 nan 8.240 nan 0.000 0.402 19 L N 3.961 125.267 121.223 0.138 0.000 2.870 19 L HA 0.366 4.706 4.340 -0.000 0.000 0.330 19 L C 0.915 177.886 176.870 0.169 0.000 1.240 19 L CA 1.389 56.316 54.840 0.146 0.000 0.847 19 L CB -0.461 41.675 42.059 0.129 0.000 1.111 19 L HN 1.299 nan 8.230 nan 0.000 0.542 20 G N 4.301 113.230 108.800 0.215 0.000 3.039 20 G HA2 0.499 4.459 3.960 -0.000 0.000 0.329 20 G HA3 0.499 4.459 3.960 -0.000 0.000 0.329 20 G C -0.390 174.653 174.900 0.238 0.000 1.361 20 G CA -0.256 45.009 45.100 0.275 0.000 1.088 20 G HN 0.783 nan 8.290 nan 0.000 0.501 21 S N 0.604 116.410 115.700 0.176 0.000 2.603 21 S HA 0.307 4.777 4.470 -0.000 0.000 0.268 21 S C -0.763 173.955 174.600 0.198 0.000 1.317 21 S CA -0.035 58.246 58.200 0.136 0.000 1.012 21 S CB 0.991 64.255 63.200 0.107 0.000 0.926 21 S HN 0.584 nan 8.310 nan 0.000 0.539 22 Y N 1.261 121.550 120.300 -0.018 0.000 2.592 22 Y HA 0.467 5.017 4.550 -0.000 0.000 0.354 22 Y C 0.630 176.517 175.900 -0.022 0.000 1.063 22 Y CA 0.513 58.601 58.100 -0.021 0.000 1.205 22 Y CB -0.356 38.057 38.460 -0.078 0.000 1.106 22 Y HN 0.991 nan 8.280 nan 0.000 0.649 23 G N 1.775 110.511 108.800 -0.108 0.000 2.523 23 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.271 23 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.271 23 G C 0.911 175.797 174.900 -0.022 0.000 1.146 23 G CA 0.360 45.389 45.100 -0.117 0.000 0.961 23 G HN 1.106 nan 8.290 nan 0.000 0.549 24 S N -0.239 115.452 115.700 -0.015 0.000 2.556 24 S HA 0.518 4.988 4.470 -0.000 0.000 0.216 24 S C 0.743 175.355 174.600 0.021 0.000 0.970 24 S CA 1.022 59.226 58.200 0.007 0.000 0.912 24 S CB 0.470 63.670 63.200 0.001 0.000 0.790 24 S HN 1.505 nan 8.310 nan 0.000 0.504 25 L N 2.554 123.803 121.223 0.042 0.000 2.278 25 L HA 0.464 4.804 4.340 -0.000 0.000 0.287 25 L C -0.270 176.613 176.870 0.022 0.000 1.072 25 L CA -0.544 54.320 54.840 0.041 0.000 0.819 25 L CB 0.437 42.547 42.059 0.086 0.000 1.176 25 L HN 0.249 nan 8.230 nan 0.000 0.435 26 L N 6.453 127.677 121.223 0.001 0.000 2.391 26 L HA 0.248 4.588 4.340 -0.000 0.000 0.249 26 L C 1.646 178.474 176.870 -0.070 0.000 1.308 26 L CA -0.046 54.795 54.840 0.000 0.000 1.209 26 L CB -0.639 41.435 42.059 0.026 0.000 1.401 26 L HN 0.797 nan 8.230 nan 0.000 0.416 27 R N 1.586 121.982 120.500 -0.173 0.000 2.070 27 R HA -0.055 4.285 4.340 -0.000 0.000 0.233 27 R C -0.043 175.897 176.300 -0.601 0.000 1.137 27 R CA 1.405 57.209 56.100 -0.493 0.000 0.945 27 R CB 0.212 30.014 30.300 -0.831 0.000 0.845 27 R HN 0.221 nan 8.270 nan 0.000 0.430 28 F N -0.769 119.201 119.950 0.033 0.000 2.495 28 F HA 0.327 4.854 4.527 0.000 0.000 0.327 28 F C 0.362 176.186 175.800 0.041 0.000 1.103 28 F CA -0.967 57.050 58.000 0.027 0.000 0.949 28 F CB 1.944 40.959 39.000 0.025 0.000 1.142 28 F HN -0.083 nan 8.300 nan 0.000 0.457 29 N N 0.170 119.005 118.700 0.225 0.000 2.181 29 N HA 0.165 4.905 4.740 -0.000 0.000 0.207 29 N C 0.960 176.541 175.510 0.118 0.000 1.182 29 N CA 0.042 53.178 53.050 0.143 0.000 0.893 29 N CB 0.900 39.445 38.487 0.096 0.000 1.032 29 N HN 0.763 nan 8.380 nan 0.000 0.513 30 G N 0.517 109.387 108.800 0.116 0.000 4.486 30 G HA2 0.301 4.261 3.960 -0.000 0.000 0.306 30 G HA3 0.301 4.261 3.960 -0.000 0.000 0.306 30 G C -0.594 174.347 174.900 0.068 0.000 1.331 30 G CA -0.142 45.003 45.100 0.076 0.000 1.113 30 G HN -0.032 nan 8.290 nan 0.000 0.594 31 V N 0.965 120.935 119.914 0.094 0.000 2.348 31 V HA 0.237 4.357 4.120 -0.000 0.000 0.270 31 V C -0.053 176.101 176.094 0.099 0.000 1.037 31 V CA -0.889 61.462 62.300 0.085 0.000 0.872 31 V CB 1.182 33.072 31.823 0.112 0.000 1.002 31 V HN 0.403 nan 8.190 nan 0.000 0.464 32 E N 4.721 124.974 120.200 0.088 0.000 2.223 32 E HA 0.255 4.605 4.350 -0.000 0.000 0.282 32 E C 0.701 177.378 176.600 0.127 0.000 1.046 32 E CA 0.084 56.560 56.400 0.126 0.000 0.857 32 E CB 0.616 30.382 29.700 0.110 0.000 1.055 32 E HN 0.493 nan 8.360 nan 0.000 0.409 33 R N 3.760 124.350 120.500 0.150 0.000 2.432 33 R HA 0.282 4.622 4.340 -0.000 0.000 0.260 33 R C -0.126 176.263 176.300 0.147 0.000 0.935 33 R CA -0.151 56.028 56.100 0.133 0.000 1.080 33 R CB 0.351 30.726 30.300 0.125 0.000 1.155 33 R HN 0.389 nan 8.270 nan 0.000 0.531 34 L N 1.908 123.255 121.223 0.207 0.000 2.280 34 L HA 0.433 4.773 4.340 -0.000 0.000 0.287 34 L C -0.732 176.311 176.870 0.289 0.000 1.023 34 L CA -0.830 54.157 54.840 0.244 0.000 0.819 34 L CB 1.505 43.706 42.059 0.238 0.000 1.212 34 L HN -0.095 nan 8.230 nan 0.000 0.420 35 I N 5.850 126.535 120.570 0.192 0.000 2.354 35 I HA 0.364 4.534 4.170 -0.000 0.000 0.286 35 I C -2.280 173.914 176.117 0.128 0.000 1.007 35 I CA -1.788 59.590 61.300 0.130 0.000 1.167 35 I CB 1.580 39.624 38.000 0.073 0.000 1.320 35 I HN 0.292 nan 8.210 nan 0.000 0.458 36 P HA 0.302 nan 4.420 nan 0.000 0.285 36 P C -1.031 176.289 177.300 0.033 0.000 1.259 36 P CA -0.387 62.770 63.100 0.095 0.000 0.794 36 P CB 1.112 32.860 31.700 0.080 0.000 0.940 37 V N 3.486 123.418 119.914 0.030 0.000 2.376 37 V HA 0.647 4.767 4.120 -0.000 0.000 0.287 37 V C 0.843 176.932 176.094 -0.007 0.000 1.015 37 V CA 0.255 62.555 62.300 0.000 0.000 0.834 37 V CB 0.373 32.196 31.823 -0.001 0.000 1.001 37 V HN 0.994 nan 8.190 nan 0.000 0.428 38 G N 5.492 114.282 108.800 -0.018 0.000 2.539 38 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.256 38 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.256 38 G C -0.039 174.859 174.900 -0.002 0.000 1.233 38 G CA 0.537 45.627 45.100 -0.018 0.000 0.936 38 G HN 1.080 nan 8.290 nan 0.000 0.571 39 D N -0.788 119.612 120.400 0.000 0.000 2.582 39 D HA 0.192 4.832 4.640 -0.000 0.000 0.246 39 D C 0.825 177.136 176.300 0.018 0.000 1.334 39 D CA 0.555 54.565 54.000 0.017 0.000 0.805 39 D CB -0.779 40.029 40.800 0.013 0.000 1.087 39 D HN 0.827 nan 8.370 nan 0.000 0.499 40 N N -0.759 117.943 118.700 0.003 0.000 2.160 40 N HA 0.087 4.827 4.740 -0.000 0.000 0.226 40 N C -0.630 174.876 175.510 -0.007 0.000 1.256 40 N CA -0.396 52.649 53.050 -0.007 0.000 0.890 40 N CB 0.845 39.308 38.487 -0.039 0.000 1.116 40 N HN -0.156 nan 8.380 nan 0.000 0.517 41 T N 0.681 115.243 114.554 0.012 0.000 2.993 41 T HA 0.375 4.725 4.350 -0.000 0.000 0.312 41 T C -1.265 173.477 174.700 0.069 0.000 1.115 41 T CA -0.471 61.644 62.100 0.024 0.000 1.027 41 T CB 2.844 71.701 68.868 -0.019 0.000 1.116 41 T HN -0.116 nan 8.240 nan 0.000 0.464 42 V N 2.741 122.713 119.914 0.097 0.000 2.577 42 V HA 0.517 4.637 4.120 -0.000 0.000 0.303 42 V C -0.589 175.581 176.094 0.126 0.000 1.042 42 V CA -0.768 61.609 62.300 0.129 0.000 0.872 42 V CB 2.048 33.957 31.823 0.143 0.000 0.998 42 V HN 0.770 nan 8.190 nan 0.000 0.423 43 V N 3.934 123.921 119.914 0.122 0.000 2.347 43 V HA 0.675 4.795 4.120 -0.000 0.000 0.280 43 V C 0.777 176.937 176.094 0.110 0.000 1.021 43 V CA -0.304 62.064 62.300 0.113 0.000 0.847 43 V CB 1.560 33.438 31.823 0.091 0.000 0.990 43 V HN 0.942 nan 8.190 nan 0.000 0.444 44 G N 5.419 114.281 108.800 0.103 0.000 2.332 44 G HA2 0.733 4.693 3.960 -0.000 0.000 0.310 44 G HA3 0.733 4.693 3.960 -0.000 0.000 0.310 44 G C -0.773 174.171 174.900 0.074 0.000 1.123 44 G CA -0.416 44.742 45.100 0.096 0.000 0.873 44 G HN 0.616 nan 8.290 nan 0.000 0.460 45 I N 1.633 122.249 120.570 0.077 0.000 2.545 45 I HA 0.427 4.597 4.170 -0.000 0.000 0.292 45 I C 0.148 176.314 176.117 0.081 0.000 1.040 45 I CA -0.768 60.568 61.300 0.061 0.000 1.068 45 I CB 2.429 40.465 38.000 0.059 0.000 1.251 45 I HN 0.590 nan 8.210 nan 0.000 0.424 46 S N 3.427 119.173 115.700 0.077 0.000 2.677 46 S HA 1.011 5.481 4.470 -0.000 0.000 0.304 46 S C -0.040 174.635 174.600 0.125 0.000 1.108 46 S CA -0.084 58.182 58.200 0.110 0.000 0.944 46 S CB 2.281 65.555 63.200 0.123 0.000 1.127 46 S HN 1.339 nan 8.310 nan 0.000 0.511 47 G N 0.955 109.854 108.800 0.166 0.000 2.451 47 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.208 47 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.208 47 G C -0.893 174.132 174.900 0.207 0.000 1.248 47 G CA -0.151 45.084 45.100 0.224 0.000 0.989 47 G HN 1.105 nan 8.290 nan 0.000 0.559 48 D N 0.814 121.361 120.400 0.244 0.000 2.412 48 D HA 0.304 4.944 4.640 -0.000 0.000 0.257 48 D C 1.990 178.376 176.300 0.144 0.000 1.217 48 D CA -0.217 53.887 54.000 0.173 0.000 0.897 48 D CB 0.236 41.143 40.800 0.178 0.000 1.132 48 D HN 0.363 nan 8.370 nan 0.000 0.493 49 I N 2.846 123.494 120.570 0.131 0.000 2.252 49 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 49 I C 2.411 178.581 176.117 0.089 0.000 1.102 49 I CA 1.017 62.383 61.300 0.111 0.000 1.385 49 I CB -1.503 36.567 38.000 0.116 0.000 1.064 49 I HN 0.557 nan 8.210 nan 0.000 0.414 50 S N 0.571 116.322 115.700 0.085 0.000 2.382 50 S HA -0.198 4.272 4.470 -0.000 0.000 0.228 50 S C 1.622 176.277 174.600 0.093 0.000 1.027 50 S CA 1.412 59.653 58.200 0.070 0.000 0.991 50 S CB -0.363 62.871 63.200 0.056 0.000 0.823 50 S HN 0.350 nan 8.310 nan 0.000 0.469 51 D N 1.063 121.526 120.400 0.104 0.000 2.149 51 D HA 0.010 4.650 4.640 -0.000 0.000 0.201 51 D C 1.860 178.249 176.300 0.148 0.000 0.972 51 D CA 1.098 55.174 54.000 0.126 0.000 0.835 51 D CB -0.387 40.490 40.800 0.129 0.000 0.966 51 D HN 0.505 nan 8.370 nan 0.000 0.476 52 M N 0.369 120.038 119.600 0.117 0.000 2.086 52 M HA -0.218 4.262 4.480 -0.000 0.000 0.261 52 M C 1.853 178.203 176.300 0.084 0.000 1.067 52 M CA 1.508 56.864 55.300 0.095 0.000 1.116 52 M CB 0.009 32.661 32.600 0.087 0.000 1.348 52 M HN -0.097 nan 8.290 nan 0.000 0.407 53 Q N -1.210 118.639 119.800 0.082 0.000 2.181 53 Q HA -0.270 4.070 4.340 -0.000 0.000 0.205 53 Q C 1.912 177.957 176.000 0.075 0.000 0.980 53 Q CA 1.962 57.801 55.803 0.060 0.000 0.862 53 Q CB -0.472 28.292 28.738 0.044 0.000 0.905 53 Q HN 0.716 nan 8.270 nan 0.000 0.429 54 H N 0.669 119.753 119.070 0.023 0.000 2.357 54 H HA -0.028 4.528 4.556 -0.000 0.000 0.301 54 H C 1.731 177.075 175.328 0.027 0.000 1.082 54 H CA 1.462 57.524 56.048 0.023 0.000 1.342 54 H CB -0.033 29.743 29.762 0.024 0.000 1.389 54 H HN 0.136 nan 8.280 nan 0.000 0.511 55 I N 0.216 120.784 120.570 -0.003 0.000 2.493 55 I HA -0.163 4.007 4.170 -0.000 0.000 0.254 55 I C 2.330 178.421 176.117 -0.044 0.000 1.160 55 I CA 1.114 62.387 61.300 -0.046 0.000 1.445 55 I CB -0.257 37.760 38.000 0.028 0.000 1.086 55 I HN 0.440 nan 8.210 nan 0.000 0.433 56 E N 0.878 121.063 120.200 -0.024 0.000 2.072 56 E HA -0.244 4.106 4.350 -0.000 0.000 0.191 56 E C 2.332 178.905 176.600 -0.046 0.000 0.985 56 E CA 0.955 57.344 56.400 -0.017 0.000 0.801 56 E CB 0.046 29.744 29.700 -0.004 0.000 0.750 56 E HN 0.319 nan 8.360 nan 0.000 0.452 57 R N 0.483 120.937 120.500 -0.077 0.000 2.081 57 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 57 R C 2.480 178.720 176.300 -0.100 0.000 1.131 57 R CA 0.937 56.985 56.100 -0.087 0.000 0.960 57 R CB -0.176 30.066 30.300 -0.096 0.000 0.856 57 R HN 0.167 nan 8.270 nan 0.000 0.436 58 L N 0.616 121.754 121.223 -0.142 0.000 2.042 58 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 58 L C 2.427 179.289 176.870 -0.013 0.000 1.076 58 L CA 1.314 56.119 54.840 -0.058 0.000 0.749 58 L CB -0.458 41.595 42.059 -0.010 0.000 0.893 58 L HN 0.300 nan 8.230 nan 0.000 0.432 59 L N -0.458 120.761 121.223 -0.007 0.000 2.027 59 L HA -0.219 4.121 4.340 -0.000 0.000 0.206 59 L C 2.650 179.483 176.870 -0.062 0.000 1.074 59 L CA 1.431 56.262 54.840 -0.015 0.000 0.745 59 L CB -0.434 41.630 42.059 0.007 0.000 0.898 59 L HN 0.202 nan 8.230 nan 0.000 0.433 60 K N -0.237 120.126 120.400 -0.061 0.000 2.097 60 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 60 K C 1.677 178.216 176.600 -0.102 0.000 1.050 60 K CA 1.361 57.603 56.287 -0.074 0.000 0.938 60 K CB -0.147 32.316 32.500 -0.061 0.000 0.718 60 K HN 0.240 nan 8.250 nan 0.000 0.442 61 D N 1.140 121.479 120.400 -0.102 0.000 2.178 61 D HA -0.141 4.499 4.640 -0.000 0.000 0.201 61 D C 1.788 177.980 176.300 -0.180 0.000 0.980 61 D CA 0.662 54.589 54.000 -0.122 0.000 0.842 61 D CB -0.079 40.669 40.800 -0.088 0.000 0.948 61 D HN 0.095 nan 8.370 nan 0.000 0.472 62 L N 0.396 121.501 121.223 -0.196 0.000 2.017 62 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 62 L C 2.257 178.998 176.870 -0.216 0.000 1.073 62 L CA 0.919 55.602 54.840 -0.262 0.000 0.745 62 L CB -0.135 41.737 42.059 -0.311 0.000 0.894 62 L HN -0.053 nan 8.230 nan 0.000 0.432 63 V N -0.391 119.422 119.914 -0.168 0.000 2.343 63 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 63 V C 2.539 178.511 176.094 -0.203 0.000 1.051 63 V CA 2.325 64.536 62.300 -0.148 0.000 1.036 63 V CB -0.647 31.112 31.823 -0.107 0.000 0.654 63 V HN 0.518 nan 8.190 nan 0.000 0.451 64 T N -0.772 113.633 114.554 -0.249 0.000 2.737 64 T HA -0.212 4.138 4.350 -0.000 0.000 0.265 64 T C 1.906 176.179 174.700 -0.713 0.000 1.038 64 T CA 1.746 63.616 62.100 -0.383 0.000 1.144 64 T CB -0.179 68.498 68.868 -0.318 0.000 0.866 64 T HN 0.471 nan 8.240 nan 0.000 0.434 65 E N 1.449 121.298 120.200 -0.586 0.000 2.058 65 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 65 E C 2.030 178.417 176.600 -0.355 0.000 0.997 65 E CA 1.196 57.259 56.400 -0.562 0.000 0.801 65 E CB -0.348 29.200 29.700 -0.253 0.000 0.746 65 E HN 0.417 nan 8.360 nan 0.000 0.450 66 N N -0.577 117.974 118.700 -0.249 0.000 2.364 66 N HA -0.129 4.611 4.740 -0.000 0.000 0.183 66 N C 1.307 176.755 175.510 -0.104 0.000 1.022 66 N CA 1.301 54.266 53.050 -0.141 0.000 0.883 66 N CB -0.152 38.269 38.487 -0.111 0.000 0.965 66 N HN 0.223 nan 8.380 nan 0.000 0.438 67 A N -0.868 121.855 122.820 -0.162 0.000 2.067 67 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 67 A C 0.613 178.228 177.584 0.051 0.000 1.156 67 A CA 0.269 52.263 52.037 -0.072 0.000 0.683 67 A CB -0.688 18.255 19.000 -0.095 0.000 0.808 67 A HN 0.381 nan 8.150 nan 0.000 0.455 68 Y N 0.953 121.236 120.300 -0.029 0.000 2.711 68 Y HA 0.011 4.561 4.550 -0.000 0.000 0.359 68 Y C 1.044 176.930 175.900 -0.024 0.000 1.199 68 Y CA -0.668 57.416 58.100 -0.026 0.000 1.275 68 Y CB -1.860 36.583 38.460 -0.029 0.000 1.235 68 Y HN 0.278 nan 8.280 nan 0.000 0.472 69 L N -0.900 120.329 121.223 0.011 0.000 4.571 69 L HA -0.335 4.005 4.340 -0.000 0.000 0.543 69 L C 1.161 178.037 176.870 0.010 0.000 0.906 69 L CA 0.563 55.410 54.840 0.010 0.000 0.931 69 L CB -1.529 40.538 42.059 0.013 0.000 1.866 69 L HN 0.386 nan 8.230 nan 0.000 1.040 70 A N -0.296 122.528 122.820 0.007 0.000 2.569 70 A HA 0.352 4.672 4.320 -0.000 0.000 0.288 70 A C 0.992 178.575 177.584 -0.002 0.000 1.326 70 A CA 1.222 53.258 52.037 -0.000 0.000 0.978 70 A CB -0.210 18.786 19.000 -0.007 0.000 1.054 70 A HN 0.667 nan 8.150 nan 0.000 0.558 71 A N 2.332 125.186 122.820 0.057 0.000 1.868 71 A HA 0.677 4.997 4.320 -0.000 0.000 0.132 71 A C 1.271 178.902 177.584 0.079 0.000 1.440 71 A CA 0.872 52.931 52.037 0.037 0.000 2.235 71 A CB -1.062 17.942 19.000 0.006 0.000 2.253 71 A HN 2.323 nan 8.150 nan 0.000 1.206 75 E N 2.697 122.686 120.200 -0.352 0.000 2.248 75 E HA 0.335 4.685 4.350 -0.000 0.000 0.272 75 E C -1.902 174.390 176.600 -0.513 0.000 1.008 75 E CA -1.831 54.187 56.400 -0.636 0.000 0.856 75 E CB 1.886 30.799 29.700 -1.313 0.000 1.120 75 E HN 0.237 nan 8.360 nan 0.000 0.397 76 P HA -0.192 nan 4.420 nan 0.000 0.216 76 P C 1.406 178.187 177.300 -0.866 0.000 1.153 76 P CA 1.899 64.659 63.100 -0.567 0.000 0.858 76 P CB 0.204 31.563 31.700 -0.567 0.000 0.789 77 S N -2.155 112.945 115.700 -1.000 0.000 2.400 77 S HA -0.229 4.241 4.470 -0.000 0.000 0.232 77 S C 1.812 176.364 174.600 -0.080 0.000 1.025 77 S CA 1.217 59.021 58.200 -0.659 0.000 0.993 77 S CB -1.663 61.375 63.200 -0.271 0.000 0.808 77 S HN 0.055 nan 8.310 nan 0.000 0.478 78 Y N 1.788 122.014 120.300 -0.123 0.000 2.220 78 Y HA 0.229 4.779 4.550 -0.000 0.000 0.291 78 Y C 2.377 178.286 175.900 0.015 0.000 1.129 78 Y CA -0.477 57.605 58.100 -0.029 0.000 1.161 78 Y CB -1.072 37.356 38.460 -0.053 0.000 0.997 78 Y HN 0.255 nan 8.280 nan 0.000 0.522 79 I N -1.086 119.558 120.570 0.123 0.000 2.208 79 I HA -0.339 3.831 4.170 -0.000 0.000 0.245 79 I C 2.339 178.552 176.117 0.160 0.000 1.097 79 I CA 1.690 63.058 61.300 0.113 0.000 1.363 79 I CB -0.542 37.477 38.000 0.032 0.000 1.051 79 I HN 0.100 nan 8.210 nan 0.000 0.413 80 F N 2.082 122.036 119.950 0.006 0.000 2.060 80 F HA -0.249 4.278 4.527 -0.000 0.000 0.295 80 F C 2.511 178.377 175.800 0.110 0.000 1.120 80 F CA 1.984 60.034 58.000 0.084 0.000 1.205 80 F CB -0.236 38.881 39.000 0.195 0.000 0.986 80 F HN -0.080 nan 8.300 nan 0.000 0.470 81 E N -0.397 119.981 120.200 0.297 0.000 2.097 81 E HA -0.309 4.041 4.350 -0.000 0.000 0.196 81 E C 2.029 178.649 176.600 0.034 0.000 1.000 81 E CA 1.899 58.403 56.400 0.174 0.000 0.804 81 E CB -0.844 29.003 29.700 0.245 0.000 0.740 81 E HN 0.632 nan 8.360 nan 0.000 0.454 82 Y N 0.578 120.859 120.300 -0.031 0.000 2.070 82 Y HA -0.211 4.339 4.550 -0.000 0.000 0.280 82 Y C 1.921 177.756 175.900 -0.107 0.000 1.148 82 Y CA 2.006 60.075 58.100 -0.050 0.000 1.125 82 Y CB -0.594 37.848 38.460 -0.031 0.000 0.975 82 Y HN 0.042 nan 8.280 nan 0.000 0.492 83 L N -0.061 120.994 121.223 -0.280 0.000 2.042 83 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 83 L C 2.805 179.415 176.870 -0.433 0.000 1.076 83 L CA 1.309 55.905 54.840 -0.407 0.000 0.749 83 L CB -1.184 40.717 42.059 -0.262 0.000 0.893 83 L HN 0.401 nan 8.230 nan 0.000 0.432 84 A N -0.407 122.090 122.820 -0.538 0.000 1.908 84 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 84 A C 2.369 179.824 177.584 -0.214 0.000 1.181 84 A CA 2.437 54.201 52.037 -0.454 0.000 0.627 84 A CB -0.943 17.739 19.000 -0.530 0.000 0.818 84 A HN 0.389 nan 8.150 nan 0.000 0.445 85 T N -0.287 114.153 114.554 -0.189 0.000 2.652 85 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 85 T C 1.907 176.532 174.700 -0.124 0.000 1.039 85 T CA 1.765 63.807 62.100 -0.097 0.000 1.153 85 T CB -0.533 68.289 68.868 -0.077 0.000 0.863 85 T HN 0.155 nan 8.240 nan 0.000 0.428 86 V N 1.797 121.542 119.914 -0.282 0.000 2.332 86 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 86 V C 2.621 178.625 176.094 -0.151 0.000 1.055 86 V CA 1.462 63.611 62.300 -0.252 0.000 1.038 86 V CB -0.590 30.990 31.823 -0.405 0.000 0.651 86 V HN 0.431 nan 8.190 nan 0.000 0.450 87 M N -1.145 118.361 119.600 -0.157 0.000 2.086 87 M HA -0.198 4.282 4.480 -0.000 0.000 0.261 87 M C 2.225 178.502 176.300 -0.039 0.000 1.067 87 M CA 1.899 57.136 55.300 -0.105 0.000 1.116 87 M CB -1.318 31.201 32.600 -0.135 0.000 1.348 87 M HN 0.496 nan 8.290 nan 0.000 0.407 88 Y N 0.928 121.154 120.300 -0.122 0.000 2.293 88 Y HA -0.223 4.327 4.550 -0.000 0.000 0.291 88 Y C 2.461 178.322 175.900 -0.065 0.000 1.137 88 Y CA 1.519 59.571 58.100 -0.081 0.000 1.202 88 Y CB 0.031 38.453 38.460 -0.063 0.000 0.990 88 Y HN 0.336 nan 8.280 nan 0.000 0.537 89 Q N -0.415 119.321 119.800 -0.106 0.000 2.046 89 Q HA -0.178 4.162 4.340 -0.000 0.000 0.200 89 Q C 2.273 178.172 176.000 -0.167 0.000 0.975 89 Q CA 1.111 56.823 55.803 -0.151 0.000 0.836 89 Q CB -0.086 28.612 28.738 -0.066 0.000 0.896 89 Q HN 0.308 nan 8.270 nan 0.000 0.428 90 R N 1.153 121.578 120.500 -0.124 0.000 2.096 90 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 90 R C 1.032 177.259 176.300 -0.120 0.000 1.127 90 R CA 0.920 56.961 56.100 -0.099 0.000 0.968 90 R CB -0.639 29.619 30.300 -0.070 0.000 0.861 90 R HN 0.218 nan 8.270 nan 0.000 0.440 91 R N 1.560 121.961 120.500 -0.165 0.000 2.605 91 R HA 0.060 4.400 4.340 -0.000 0.000 0.271 91 R C 0.213 176.389 176.300 -0.206 0.000 1.418 91 R CA 0.374 56.374 56.100 -0.167 0.000 1.102 91 R CB -0.083 30.119 30.300 -0.163 0.000 1.131 91 R HN -0.133 nan 8.270 nan 0.000 0.554 92 M N 2.257 121.822 119.600 -0.058 0.000 2.738 92 M HA 0.152 4.632 4.480 -0.000 0.000 0.295 92 M C -0.256 176.046 176.300 0.002 0.000 1.266 92 M CA 0.164 55.449 55.300 -0.024 0.000 0.985 92 M CB -0.841 31.752 32.600 -0.011 0.000 1.365 92 M HN 0.774 nan 8.290 nan 0.000 0.492 93 N N 1.803 120.499 118.700 -0.007 0.000 2.726 93 N HA 0.213 4.953 4.740 -0.000 0.000 0.253 93 N C -2.936 172.581 175.510 0.013 0.000 1.530 93 N CA -0.970 52.091 53.050 0.018 0.000 0.772 93 N CB 2.067 40.552 38.487 -0.003 0.000 1.220 93 N HN -0.027 nan 8.380 nan 0.000 0.508 94 P HA 0.135 nan 4.420 nan 0.000 0.274 94 P C -0.444 176.895 177.300 0.065 0.000 1.237 94 P CA -0.317 62.785 63.100 0.004 0.000 0.793 94 P CB 1.682 33.338 31.700 -0.074 0.000 0.977 95 L N 2.107 123.340 121.223 0.016 0.000 2.261 95 L HA 0.230 4.570 4.340 -0.000 0.000 0.289 95 L C 0.935 177.850 176.870 0.075 0.000 1.059 95 L CA -0.471 54.404 54.840 0.060 0.000 0.816 95 L CB 0.294 42.370 42.059 0.028 0.000 1.191 95 L HN 0.473 nan 8.230 nan 0.000 0.431 96 W N 5.911 127.209 121.300 -0.002 0.000 1.319 96 W HA 0.102 4.762 4.660 -0.000 0.000 0.506 96 W C -0.585 175.944 176.519 0.017 0.000 0.626 96 W CA -0.096 57.256 57.345 0.011 0.000 2.268 96 W CB -0.089 29.382 29.460 0.018 0.000 1.536 96 W HN 0.657 nan 8.180 nan 0.000 0.199 97 N N 1.083 119.787 118.700 0.006 0.000 2.525 97 N HA 0.661 5.401 4.740 -0.000 0.000 0.270 97 N C -1.337 174.115 175.510 -0.096 0.000 1.321 97 N CA -0.778 52.278 53.050 0.010 0.000 0.797 97 N CB 1.563 40.063 38.487 0.022 0.000 1.529 97 N HN -0.004 nan 8.380 nan 0.000 0.491 98 A N 0.776 123.546 122.820 -0.084 0.000 2.330 98 A HA 0.793 5.113 4.320 -0.000 0.000 0.313 98 A C -1.052 176.386 177.584 -0.244 0.000 1.124 98 A CA -0.446 51.458 52.037 -0.223 0.000 0.774 98 A CB 0.235 19.209 19.000 -0.043 0.000 1.198 98 A HN 0.617 nan 8.150 nan 0.000 0.465 99 I N 2.329 122.637 120.570 -0.436 0.000 2.608 99 I HA 0.491 4.661 4.170 -0.000 0.000 0.295 99 I C -0.856 175.140 176.117 -0.202 0.000 1.049 99 I CA -0.497 60.661 61.300 -0.236 0.000 1.063 99 I CB 2.200 40.102 38.000 -0.163 0.000 1.248 99 I HN 0.498 nan 8.210 nan 0.000 0.424 100 I N 5.578 126.149 120.570 0.002 0.000 2.466 100 I HA 0.374 4.544 4.170 -0.000 0.000 0.289 100 I C -0.798 175.422 176.117 0.171 0.000 1.026 100 I CA -0.872 60.498 61.300 0.117 0.000 1.078 100 I CB 2.226 40.312 38.000 0.143 0.000 1.249 100 I HN 0.152 nan 8.210 nan 0.000 0.429 101 V N 5.724 125.804 119.914 0.277 0.000 2.347 101 V HA 0.677 4.797 4.120 -0.000 0.000 0.280 101 V C 0.238 176.530 176.094 0.330 0.000 1.021 101 V CA -0.383 62.114 62.300 0.327 0.000 0.847 101 V CB 1.325 33.461 31.823 0.523 0.000 0.990 101 V HN 0.810 nan 8.190 nan 0.000 0.444 102 A N 3.863 126.822 122.820 0.232 0.000 2.342 102 A HA 1.038 5.358 4.320 -0.000 0.000 0.323 102 A C 0.170 177.858 177.584 0.173 0.000 1.125 102 A CA 0.108 52.266 52.037 0.201 0.000 0.785 102 A CB 1.813 20.889 19.000 0.127 0.000 1.221 102 A HN 1.337 nan 8.150 nan 0.000 0.463 103 G N -0.790 108.115 108.800 0.176 0.000 2.340 103 G HA2 0.533 4.493 3.960 -0.000 0.000 0.299 103 G HA3 0.533 4.493 3.960 -0.000 0.000 0.299 103 G C -1.910 173.037 174.900 0.079 0.000 1.291 103 G CA -0.157 44.999 45.100 0.094 0.000 0.841 103 G HN 1.240 nan 8.290 nan 0.000 0.500 104 V N 1.424 121.350 119.914 0.019 0.000 2.487 104 V HA 0.369 4.489 4.120 -0.000 0.000 0.298 104 V C 0.701 176.774 176.094 -0.035 0.000 1.028 104 V CA -0.648 61.651 62.300 -0.002 0.000 0.860 104 V CB 1.484 33.297 31.823 -0.018 0.000 0.991 104 V HN 0.755 nan 8.190 nan 0.000 0.427 105 Q N 3.634 123.417 119.800 -0.028 0.000 1.941 105 Q HA -0.064 4.276 4.340 -0.000 0.000 0.201 105 Q C 2.172 178.133 176.000 -0.065 0.000 0.982 105 Q CA 1.919 57.678 55.803 -0.074 0.000 0.839 105 Q CB -0.531 28.185 28.738 -0.036 0.000 0.904 105 Q HN 0.981 nan 8.270 nan 0.000 0.427 106 G N 1.369 110.156 108.800 -0.021 0.000 2.509 106 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.218 106 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.218 106 G C 0.051 174.934 174.900 -0.029 0.000 1.124 106 G CA 0.166 45.252 45.100 -0.023 0.000 0.776 106 G HN 0.224 nan 8.290 nan 0.000 0.547 107 D N 0.751 121.139 120.400 -0.021 0.000 2.472 107 D HA 0.236 4.876 4.640 -0.000 0.000 0.237 107 D C 0.554 176.847 176.300 -0.011 0.000 1.141 107 D CA 0.399 54.388 54.000 -0.018 0.000 0.875 107 D CB 0.636 41.436 40.800 -0.000 0.000 1.192 107 D HN 0.202 nan 8.370 nan 0.000 0.450 108 Q N 0.692 120.468 119.800 -0.040 0.000 2.340 108 Q HA 0.450 4.790 4.340 -0.000 0.000 0.249 108 Q C -0.736 175.275 176.000 0.018 0.000 0.957 108 Q CA -0.120 55.658 55.803 -0.043 0.000 0.882 108 Q CB 0.814 29.481 28.738 -0.118 0.000 1.235 108 Q HN 0.403 nan 8.270 nan 0.000 0.439 109 F N 2.651 122.545 119.950 -0.093 0.000 2.518 109 F HA 0.617 5.144 4.527 -0.000 0.000 0.323 109 F C -1.841 173.910 175.800 -0.081 0.000 1.129 109 F CA -1.129 56.815 58.000 -0.094 0.000 0.920 109 F CB 1.071 40.016 39.000 -0.092 0.000 1.160 109 F HN 0.435 nan 8.300 nan 0.000 0.440 110 L N 7.046 127.882 121.223 -0.645 0.000 2.541 110 L HA 0.601 4.941 4.340 -0.000 0.000 0.266 110 L C -1.364 175.156 176.870 -0.583 0.000 0.966 110 L CA -0.207 54.416 54.840 -0.363 0.000 0.871 110 L CB 1.545 43.500 42.059 -0.173 0.000 1.232 110 L HN 0.778 nan 8.230 nan 0.000 0.408 111 R N 2.835 123.079 120.500 -0.426 0.000 2.707 111 R HA 0.508 4.848 4.340 -0.000 0.000 0.272 111 R C -2.058 174.244 176.300 0.003 0.000 1.011 111 R CA -0.715 55.111 56.100 -0.457 0.000 0.893 111 R CB 2.045 31.619 30.300 -1.211 0.000 1.233 111 R HN 0.612 nan 8.270 nan 0.000 0.464 112 Y N 2.241 122.455 120.300 -0.143 0.000 2.509 112 Y HA 0.724 5.274 4.550 -0.000 0.000 0.341 112 Y C -1.587 174.297 175.900 -0.027 0.000 1.038 112 Y CA -0.733 57.305 58.100 -0.104 0.000 1.089 112 Y CB 2.077 40.275 38.460 -0.437 0.000 1.241 112 Y HN 0.342 nan 8.280 nan 0.000 0.468 113 V N 5.903 125.572 119.914 -0.408 0.000 2.924 113 V HA 0.464 4.584 4.120 -0.000 0.000 0.300 113 V C -1.890 173.847 176.094 -0.595 0.000 1.227 113 V CA -0.447 61.669 62.300 -0.307 0.000 0.954 113 V CB 1.756 33.424 31.823 -0.259 0.000 1.055 113 V HN 1.046 nan 8.190 nan 0.000 0.429 114 N N 4.621 123.141 118.700 -0.301 0.000 2.815 114 N HA 0.437 5.177 4.740 -0.000 0.000 0.315 114 N C 0.938 176.354 175.510 -0.157 0.000 1.320 114 N CA -0.350 52.557 53.050 -0.239 0.000 0.846 114 N CB 0.728 39.209 38.487 -0.011 0.000 1.344 114 N HN 0.797 nan 8.380 nan 0.000 0.593 115 L N -2.389 118.718 121.223 -0.194 0.000 2.447 115 L HA 0.109 4.449 4.340 -0.000 0.000 0.225 115 L C 0.721 177.486 176.870 -0.175 0.000 1.148 115 L CA 1.332 56.031 54.840 -0.235 0.000 0.808 115 L CB -0.461 41.323 42.059 -0.458 0.000 0.928 115 L HN 0.439 nan 8.230 nan 0.000 0.448 116 L N 0.368 121.532 121.223 -0.099 0.000 2.554 116 L HA 0.321 4.661 4.340 -0.000 0.000 0.225 116 L C 1.645 178.576 176.870 0.103 0.000 1.104 116 L CA 0.559 55.387 54.840 -0.020 0.000 0.866 116 L CB -0.147 41.917 42.059 0.009 0.000 1.047 116 L HN 0.599 nan 8.230 nan 0.000 0.468 117 G N 0.187 109.034 108.800 0.078 0.000 2.157 117 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.248 117 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.248 117 G C 0.279 175.233 174.900 0.090 0.000 0.979 117 G CA 0.034 45.222 45.100 0.146 0.000 0.650 117 G HN 0.078 nan 8.290 nan 0.000 0.529 118 V N 1.691 121.671 119.914 0.109 0.000 2.715 118 V HA 0.609 4.729 4.120 -0.000 0.000 0.299 118 V C 0.976 177.154 176.094 0.139 0.000 1.054 118 V CA 0.954 63.339 62.300 0.141 0.000 1.077 118 V CB 1.342 33.294 31.823 0.216 0.000 0.972 118 V HN 1.039 nan 8.190 nan 0.000 0.484 119 T N 2.355 116.997 114.554 0.146 0.000 2.909 119 T HA 0.827 5.177 4.350 -0.000 0.000 0.299 119 T C -1.149 173.624 174.700 0.121 0.000 1.073 119 T CA -0.649 61.520 62.100 0.115 0.000 0.999 119 T CB 2.060 71.111 68.868 0.304 0.000 1.098 119 T HN 0.920 nan 8.240 nan 0.000 0.477 120 Y N -1.669 118.710 120.300 0.133 0.000 2.702 120 Y HA 0.781 5.331 4.550 -0.000 0.000 0.336 120 Y C -1.099 174.750 175.900 -0.086 0.000 1.203 120 Y CA -1.295 56.795 58.100 -0.015 0.000 1.072 120 Y CB 0.625 39.050 38.460 -0.058 0.000 1.327 120 Y HN 0.757 nan 8.280 nan 0.000 0.456 121 S N 0.716 116.473 115.700 0.096 0.000 2.570 121 S HA 0.870 5.340 4.470 -0.000 0.000 0.286 121 S C -1.189 173.403 174.600 -0.013 0.000 1.099 121 S CA -0.637 57.536 58.200 -0.045 0.000 0.913 121 S CB 1.949 65.025 63.200 -0.207 0.000 1.085 121 S HN 0.867 nan 8.310 nan 0.000 0.480 122 S N 0.338 116.013 115.700 -0.041 0.000 2.587 122 S HA 0.514 4.984 4.470 -0.000 0.000 0.269 122 S C -2.534 172.034 174.600 -0.054 0.000 1.154 122 S CA -1.043 57.129 58.200 -0.046 0.000 0.824 122 S CB 1.042 64.220 63.200 -0.037 0.000 1.118 122 S HN 0.324 nan 8.310 nan 0.000 0.462 123 P HA 0.050 nan 4.420 nan 0.000 0.222 123 P C 0.193 177.481 177.300 -0.021 0.000 1.147 123 P CA 1.157 64.233 63.100 -0.039 0.000 0.790 123 P CB -0.009 31.673 31.700 -0.031 0.000 0.780 124 T N -3.085 111.460 114.554 -0.015 0.000 2.906 124 T HA 0.711 5.061 4.350 -0.000 0.000 0.295 124 T C -0.970 173.737 174.700 0.011 0.000 1.061 124 T CA -0.847 61.255 62.100 0.002 0.000 1.000 124 T CB 1.443 70.312 68.868 0.001 0.000 1.103 124 T HN -0.216 nan 8.240 nan 0.000 0.486 125 L N 1.028 122.274 121.223 0.038 0.000 2.513 125 L HA 0.828 5.168 4.340 -0.000 0.000 0.261 125 L C -0.773 176.152 176.870 0.092 0.000 0.945 125 L CA -1.100 53.785 54.840 0.076 0.000 0.848 125 L CB 2.215 44.347 42.059 0.122 0.000 1.334 125 L HN 1.149 nan 8.230 nan 0.000 0.407 126 A N 0.829 123.707 122.820 0.096 0.000 2.574 126 A HA 0.834 5.154 4.320 -0.000 0.000 0.297 126 A C -0.617 177.052 177.584 0.142 0.000 1.062 126 A CA -0.441 51.658 52.037 0.104 0.000 0.686 126 A CB 2.056 21.085 19.000 0.049 0.000 1.285 126 A HN 0.616 nan 8.150 nan 0.000 0.403 127 T N -0.678 113.987 114.554 0.186 0.000 2.945 127 T HA 0.732 5.082 4.350 -0.000 0.000 0.286 127 T C 1.046 175.831 174.700 0.142 0.000 1.025 127 T CA 0.615 62.854 62.100 0.232 0.000 1.039 127 T CB 1.168 70.186 68.868 0.250 0.000 1.068 127 T HN 2.664 nan 8.240 nan 0.000 0.497 128 G N 1.499 110.375 108.800 0.126 0.000 2.634 128 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.309 128 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.309 128 G C 0.504 175.447 174.900 0.072 0.000 1.265 128 G CA 0.788 45.963 45.100 0.126 0.000 0.998 128 G HN 0.807 nan 8.290 nan 0.000 0.551 129 F N 2.542 122.561 119.950 0.116 0.000 2.202 129 F HA 0.023 4.550 4.527 -0.000 0.000 0.301 129 F C 2.913 178.765 175.800 0.086 0.000 1.082 129 F CA 2.679 60.772 58.000 0.155 0.000 1.313 129 F CB -0.497 38.583 39.000 0.132 0.000 1.024 129 F HN 0.502 nan 8.300 nan 0.000 0.495 130 G N -1.071 107.857 108.800 0.215 0.000 2.471 130 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.219 130 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.219 130 G C 1.804 176.711 174.900 0.012 0.000 1.125 130 G CA 0.638 45.810 45.100 0.119 0.000 0.775 130 G HN 0.487 nan 8.290 nan 0.000 0.548 131 A N 0.471 123.224 122.820 -0.111 0.000 1.969 131 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 131 A C 2.028 179.459 177.584 -0.255 0.000 1.169 131 A CA 1.675 53.574 52.037 -0.231 0.000 0.635 131 A CB -0.499 18.274 19.000 -0.379 0.000 0.810 131 A HN 0.534 nan 8.150 nan 0.000 0.445 132 H N -1.782 117.257 119.070 -0.053 0.000 2.415 132 H HA 0.206 4.762 4.556 0.000 0.000 0.297 132 H C 1.986 177.303 175.328 -0.018 0.000 1.048 132 H CA 1.499 57.501 56.048 -0.077 0.000 1.365 132 H CB 0.021 29.671 29.762 -0.187 0.000 1.421 132 H HN 0.380 nan 8.280 nan 0.000 0.533 133 M N -0.771 118.915 119.600 0.144 0.000 2.653 133 M HA 0.214 4.694 4.480 -0.000 0.000 0.259 133 M C 2.309 178.659 176.300 0.083 0.000 1.244 133 M CA 0.556 55.936 55.300 0.133 0.000 1.163 133 M CB 0.557 33.282 32.600 0.208 0.000 1.309 133 M HN 0.299 nan 8.290 nan 0.000 0.509 134 A N 0.979 123.840 122.820 0.068 0.000 1.874 134 A HA -0.093 4.227 4.320 -0.000 0.000 0.214 134 A C 1.806 179.401 177.584 0.018 0.000 1.189 134 A CA 1.375 53.434 52.037 0.037 0.000 0.615 134 A CB -0.678 18.342 19.000 0.033 0.000 0.830 134 A HN 0.387 nan 8.150 nan 0.000 0.443 135 N N 0.319 119.021 118.700 0.004 0.000 2.061 135 N HA -0.134 4.606 4.740 -0.000 0.000 0.193 135 N C -0.711 174.795 175.510 -0.007 0.000 1.030 135 N CA 2.015 55.058 53.050 -0.011 0.000 0.856 135 N CB -1.680 36.784 38.487 -0.039 0.000 1.023 135 N HN 0.281 nan 8.380 nan 0.000 0.424 136 P HA -0.109 nan 4.420 nan 0.000 0.216 136 P C 1.660 178.962 177.300 0.004 0.000 1.150 136 P CA 0.974 64.075 63.100 0.002 0.000 0.843 136 P CB 0.009 31.717 31.700 0.014 0.000 0.787 137 L N -1.700 119.529 121.223 0.011 0.000 2.007 137 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 137 L C 2.486 179.359 176.870 0.005 0.000 1.073 137 L CA 1.259 56.104 54.840 0.009 0.000 0.744 137 L CB -1.149 40.919 42.059 0.014 0.000 0.898 137 L HN -0.088 nan 8.230 nan 0.000 0.435 138 L N -0.398 120.829 121.223 0.005 0.000 2.127 138 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 138 L C 2.698 179.570 176.870 0.003 0.000 1.089 138 L CA 1.265 56.109 54.840 0.006 0.000 0.757 138 L CB -0.608 41.456 42.059 0.009 0.000 0.899 138 L HN 0.246 nan 8.230 nan 0.000 0.434 139 R N 0.144 120.642 120.500 -0.003 0.000 2.237 139 R HA -0.123 4.217 4.340 -0.000 0.000 0.219 139 R C 2.124 178.420 176.300 -0.007 0.000 1.080 139 R CA 0.768 56.862 56.100 -0.009 0.000 0.995 139 R CB -0.107 30.182 30.300 -0.018 0.000 0.875 139 R HN 0.318 nan 8.270 nan 0.000 0.462 140 K N 0.073 120.471 120.400 -0.003 0.000 2.288 140 K HA 0.002 4.322 4.320 -0.000 0.000 0.201 140 K C 0.610 177.210 176.600 0.000 0.000 1.048 140 K CA 0.453 56.739 56.287 -0.003 0.000 0.956 140 K CB 0.323 32.822 32.500 -0.002 0.000 0.746 140 K HN -0.061 nan 8.250 nan 0.000 0.461 145 K N 0.873 121.290 120.400 0.028 0.000 2.404 145 K HA 0.219 4.539 4.320 -0.000 0.000 0.194 145 K C -0.016 176.607 176.600 0.038 0.000 1.023 145 K CA 0.615 56.919 56.287 0.028 0.000 1.094 145 K CB 0.476 32.986 32.500 0.017 0.000 0.841 145 K HN 0.159 nan 8.250 nan 0.000 0.523 146 T N 2.004 116.595 114.554 0.061 0.000 2.767 146 T HA 0.139 4.489 4.350 -0.000 0.000 0.284 146 T C 0.207 174.971 174.700 0.107 0.000 0.973 146 T CA -0.641 61.504 62.100 0.075 0.000 0.996 146 T CB 1.513 70.437 68.868 0.094 0.000 0.927 146 T HN 0.199 nan 8.240 nan 0.000 0.456 147 T N -0.385 114.194 114.554 0.042 0.000 2.881 147 T HA 0.360 4.710 4.350 -0.000 0.000 0.278 147 T C 1.683 176.284 174.700 -0.166 0.000 0.982 147 T CA -0.892 61.207 62.100 -0.001 0.000 0.989 147 T CB 0.735 69.590 68.868 -0.021 0.000 1.058 147 T HN 0.182 nan 8.240 nan 0.000 0.529 148 V N 1.331 121.025 119.914 -0.366 0.000 2.392 148 V HA -0.190 3.930 4.120 -0.000 0.000 0.249 148 V C 2.859 178.749 176.094 -0.340 0.000 1.059 148 V CA 1.780 63.662 62.300 -0.696 0.000 1.051 148 V CB -1.390 30.091 31.823 -0.571 0.000 0.658 148 V HN 0.785 nan 8.190 nan 0.000 0.455 149 Q N 0.270 119.957 119.800 -0.189 0.000 2.002 149 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 149 Q C 2.325 178.272 176.000 -0.088 0.000 0.988 149 Q CA 2.091 57.827 55.803 -0.110 0.000 0.843 149 Q CB -0.978 27.720 28.738 -0.067 0.000 0.908 149 Q HN 0.496 nan 8.270 nan 0.000 0.420 150 V N 0.912 120.782 119.914 -0.072 0.000 2.231 150 V HA -0.355 3.765 4.120 -0.000 0.000 0.248 150 V C 2.190 178.257 176.094 -0.044 0.000 1.054 150 V CA 2.045 64.320 62.300 -0.042 0.000 1.015 150 V CB -1.331 30.480 31.823 -0.021 0.000 0.638 150 V HN 0.496 nan 8.190 nan 0.000 0.444 151 A N -0.585 122.196 122.820 -0.064 0.000 1.873 151 A HA -0.333 3.987 4.320 -0.000 0.000 0.218 151 A C 2.300 179.856 177.584 -0.047 0.000 1.193 151 A CA 2.315 54.328 52.037 -0.040 0.000 0.629 151 A CB -0.686 18.294 19.000 -0.033 0.000 0.826 151 A HN 0.661 nan 8.150 nan 0.000 0.447 152 E N -0.574 119.569 120.200 -0.095 0.000 2.153 152 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 152 E C 2.019 178.606 176.600 -0.021 0.000 0.988 152 E CA 1.341 57.708 56.400 -0.056 0.000 0.811 152 E CB -0.123 29.531 29.700 -0.077 0.000 0.746 152 E HN 0.782 nan 8.360 nan 0.000 0.466 153 E N -0.257 119.927 120.200 -0.027 0.000 2.072 153 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 153 E C 1.942 178.538 176.600 -0.007 0.000 0.985 153 E CA 0.879 57.273 56.400 -0.010 0.000 0.801 153 E CB -0.114 29.578 29.700 -0.013 0.000 0.750 153 E HN 0.325 nan 8.360 nan 0.000 0.452 154 A N 1.094 123.908 122.820 -0.009 0.000 1.902 154 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 154 A C 2.158 179.736 177.584 -0.011 0.000 1.181 154 A CA 1.269 53.303 52.037 -0.005 0.000 0.623 154 A CB -0.598 18.403 19.000 0.001 0.000 0.818 154 A HN 0.337 nan 8.150 nan 0.000 0.443 155 I N -0.616 119.949 120.570 -0.009 0.000 2.315 155 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 155 I C 2.276 178.360 176.117 -0.054 0.000 1.117 155 I CA 0.890 62.178 61.300 -0.020 0.000 1.404 155 I CB -0.109 37.892 38.000 0.002 0.000 1.071 155 I HN 0.153 nan 8.210 nan 0.000 0.419 156 V N 1.073 120.976 119.914 -0.019 0.000 2.515 156 V HA -0.287 3.833 4.120 -0.000 0.000 0.250 156 V C 2.208 178.260 176.094 -0.070 0.000 1.058 156 V CA 2.070 64.361 62.300 -0.015 0.000 1.064 156 V CB -0.908 30.960 31.823 0.075 0.000 0.675 156 V HN 0.560 nan 8.190 nan 0.000 0.461 157 N N 0.505 119.179 118.700 -0.044 0.000 2.171 157 N HA -0.154 4.586 4.740 -0.000 0.000 0.184 157 N C 1.931 177.401 175.510 -0.067 0.000 1.021 157 N CA 1.430 54.454 53.050 -0.043 0.000 0.854 157 N CB 0.011 38.490 38.487 -0.013 0.000 0.994 157 N HN 0.431 nan 8.380 nan 0.000 0.426 158 A N 1.620 124.403 122.820 -0.063 0.000 1.908 158 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 158 A C 2.248 179.767 177.584 -0.108 0.000 1.181 158 A CA 1.242 53.246 52.037 -0.055 0.000 0.627 158 A CB -0.432 18.546 19.000 -0.037 0.000 0.818 158 A HN 0.322 nan 8.150 nan 0.000 0.445 159 M N -0.874 118.599 119.600 -0.212 0.000 2.213 159 M HA -0.113 4.367 4.480 -0.000 0.000 0.263 159 M C 2.178 178.318 176.300 -0.267 0.000 1.062 159 M CA 1.756 56.845 55.300 -0.351 0.000 1.105 159 M CB -1.192 30.920 32.600 -0.813 0.000 1.385 159 M HN 0.622 nan 8.290 nan 0.000 0.417 160 R N 0.249 120.608 120.500 -0.234 0.000 2.066 160 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 160 R C 2.089 178.162 176.300 -0.378 0.000 1.131 160 R CA 1.290 57.220 56.100 -0.283 0.000 0.955 160 R CB -0.165 29.973 30.300 -0.270 0.000 0.851 160 R HN 0.160 nan 8.270 nan 0.000 0.432 161 V N 1.829 121.629 119.914 -0.190 0.000 2.282 161 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 161 V C 2.396 178.514 176.094 0.041 0.000 1.057 161 V CA 1.884 64.186 62.300 0.002 0.000 1.032 161 V CB -0.439 31.429 31.823 0.075 0.000 0.645 161 V HN 0.373 nan 8.190 nan 0.000 0.447 162 L N -1.464 119.764 121.223 0.009 0.000 2.191 162 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 162 L C 2.444 179.333 176.870 0.032 0.000 1.103 162 L CA 1.608 56.467 54.840 0.032 0.000 0.769 162 L CB -0.634 41.437 42.059 0.020 0.000 0.908 162 L HN 0.416 nan 8.230 nan 0.000 0.438 163 Y N -0.792 119.432 120.300 -0.127 0.000 2.439 163 Y HA -0.199 4.351 4.550 0.000 0.000 0.292 163 Y C 2.238 178.162 175.900 0.040 0.000 1.130 163 Y CA 0.891 58.944 58.100 -0.078 0.000 1.254 163 Y CB -0.132 38.257 38.460 -0.119 0.000 1.000 163 Y HN 0.050 nan 8.280 nan 0.000 0.554 164 Y N 0.132 120.412 120.300 -0.034 0.000 2.184 164 Y HA -0.069 4.481 4.550 0.000 0.000 0.290 164 Y C 2.082 177.923 175.900 -0.099 0.000 1.129 164 Y CA 1.393 59.431 58.100 -0.104 0.000 1.144 164 Y CB -0.159 38.247 38.460 -0.089 0.000 0.995 164 Y HN -0.002 nan 8.280 nan 0.000 0.513 165 R N -0.628 119.931 120.500 0.097 0.000 2.373 165 R HA 0.120 4.460 4.340 -0.000 0.000 0.221 165 R C -0.372 175.818 176.300 -0.183 0.000 0.893 165 R CA 0.163 56.275 56.100 0.019 0.000 1.049 165 R CB -0.208 30.162 30.300 0.117 0.000 1.119 165 R HN 0.155 nan 8.270 nan 0.000 0.535 166 D N 0.945 121.139 120.400 -0.343 0.000 2.359 166 D HA 0.269 4.909 4.640 -0.000 0.000 0.230 166 D C 0.555 176.648 176.300 -0.345 0.000 1.118 166 D CA -0.294 53.273 54.000 -0.722 0.000 0.844 166 D CB 1.579 41.914 40.800 -0.774 0.000 1.059 166 D HN 0.073 nan 8.370 nan 0.000 0.493 167 A N 4.897 127.551 122.820 -0.276 0.000 2.239 167 A HA -0.027 4.293 4.320 -0.000 0.000 0.209 167 A C 1.372 178.915 177.584 -0.068 0.000 1.171 167 A CA 0.472 52.437 52.037 -0.120 0.000 0.768 167 A CB -0.015 18.947 19.000 -0.064 0.000 0.790 167 A HN 0.410 nan 8.150 nan 0.000 0.478 168 R N 0.254 120.703 120.500 -0.086 0.000 2.613 168 R HA 0.159 4.499 4.340 -0.000 0.000 0.361 168 R C 0.106 176.423 176.300 0.029 0.000 1.072 168 R CA 0.565 56.663 56.100 -0.004 0.000 1.089 168 R CB -0.252 30.064 30.300 0.027 0.000 1.343 168 R HN 0.576 nan 8.270 nan 0.000 0.571 169 S N -1.122 114.597 115.700 0.032 0.000 2.745 169 S HA 0.622 5.092 4.470 -0.000 0.000 0.292 169 S C 0.084 174.815 174.600 0.218 0.000 1.133 169 S CA -0.567 57.701 58.200 0.114 0.000 0.998 169 S CB 2.474 65.748 63.200 0.122 0.000 1.087 169 S HN 0.018 nan 8.310 nan 0.000 0.551 170 S N -1.117 114.714 115.700 0.219 0.000 2.599 170 S HA 0.468 4.938 4.470 -0.000 0.000 0.294 170 S C 0.553 175.127 174.600 -0.045 0.000 1.094 170 S CA -0.895 57.411 58.200 0.176 0.000 0.931 170 S CB 1.747 65.017 63.200 0.118 0.000 1.093 170 S HN 0.831 nan 8.310 nan 0.000 0.488 171 R N 1.467 121.779 120.500 -0.313 0.000 2.193 171 R HA 0.133 4.473 4.340 -0.000 0.000 0.213 171 R C -0.400 175.825 176.300 -0.125 0.000 1.055 171 R CA 0.751 56.452 56.100 -0.666 0.000 0.995 171 R CB -0.158 29.765 30.300 -0.629 0.000 0.893 171 R HN 0.632 nan 8.270 nan 0.000 0.459 172 N N 0.000 118.700 118.700 0.000 0.000 2.456 172 N HA 0.282 5.022 4.740 -0.000 0.000 0.288 172 N C -1.076 174.559 175.510 0.208 0.000 1.059 172 N CA -0.409 52.680 53.050 0.064 0.000 0.946 172 N CB 1.174 39.666 38.487 0.009 0.000 1.150 172 N HN 0.075 nan 8.380 nan 0.000 0.479 173 F N -1.973 117.954 119.950 -0.037 0.000 2.711 173 F HA 0.741 5.268 4.527 -0.000 0.000 0.313 173 F C -0.972 174.818 175.800 -0.016 0.000 1.141 173 F CA -1.074 56.915 58.000 -0.017 0.000 0.941 173 F CB 1.079 40.060 39.000 -0.031 0.000 1.349 173 F HN 0.183 nan 8.300 nan 0.000 0.464 174 S N 1.449 117.224 115.700 0.125 0.000 2.568 174 S HA 0.817 5.287 4.470 -0.000 0.000 0.302 174 S C -1.441 173.156 174.600 -0.005 0.000 1.082 174 S CA -0.755 57.414 58.200 -0.053 0.000 1.009 174 S CB 1.825 65.036 63.200 0.018 0.000 1.069 174 S HN 0.823 nan 8.310 nan 0.000 0.500 175 L N 1.771 122.872 121.223 -0.204 0.000 2.455 175 L HA 0.870 5.210 4.340 -0.000 0.000 0.264 175 L C -1.278 175.387 176.870 -0.342 0.000 0.968 175 L CA -0.425 54.337 54.840 -0.130 0.000 0.827 175 L CB 1.565 43.652 42.059 0.047 0.000 1.317 175 L HN 0.796 nan 8.230 nan 0.000 0.407 176 A N 5.231 127.888 122.820 -0.272 0.000 2.414 176 A HA 0.843 5.163 4.320 -0.000 0.000 0.306 176 A C -1.325 176.231 177.584 -0.048 0.000 1.054 176 A CA -0.516 51.371 52.037 -0.249 0.000 0.724 176 A CB 1.451 20.258 19.000 -0.321 0.000 1.267 176 A HN 0.630 nan 8.150 nan 0.000 0.418 177 I N 2.453 123.029 120.570 0.010 0.000 2.433 177 I HA 0.407 4.577 4.170 -0.000 0.000 0.292 177 I C -0.905 175.279 176.117 0.112 0.000 1.001 177 I CA -0.493 60.861 61.300 0.090 0.000 1.119 177 I CB 1.888 39.934 38.000 0.076 0.000 1.289 177 I HN 0.377 nan 8.210 nan 0.000 0.438 178 I N 4.868 125.521 120.570 0.138 0.000 2.464 178 I HA 0.304 4.474 4.170 -0.000 0.000 0.277 178 I C -0.620 175.554 176.117 0.095 0.000 1.040 178 I CA -0.206 61.153 61.300 0.097 0.000 1.153 178 I CB 0.922 38.963 38.000 0.070 0.000 1.274 178 I HN 0.589 nan 8.210 nan 0.000 0.469 179 D N 6.014 126.481 120.400 0.111 0.000 2.217 179 D HA 0.160 4.800 4.640 -0.000 0.000 0.243 179 D C 1.038 177.368 176.300 0.049 0.000 1.054 179 D CA -0.364 53.703 54.000 0.112 0.000 0.838 179 D CB 2.326 43.237 40.800 0.186 0.000 1.162 179 D HN 0.563 nan 8.370 nan 0.000 0.472 180 K N 2.166 122.574 120.400 0.014 0.000 2.519 180 K HA -0.051 4.269 4.320 -0.000 0.000 0.196 180 K C 0.176 176.787 176.600 0.019 0.000 1.041 180 K CA 0.595 56.884 56.287 0.004 0.000 0.954 180 K CB 0.187 32.678 32.500 -0.016 0.000 0.774 180 K HN 0.189 nan 8.250 nan 0.000 0.480 184 L N 1.464 122.726 121.223 0.065 0.000 2.264 184 L HA 0.711 5.051 4.340 -0.000 0.000 0.289 184 L C -0.633 176.296 176.870 0.099 0.000 1.044 184 L CA -0.367 54.526 54.840 0.089 0.000 0.807 184 L CB 1.536 43.655 42.059 0.099 0.000 1.192 184 L HN 0.476 nan 8.230 nan 0.000 0.425 185 T N 5.340 119.953 114.554 0.099 0.000 2.809 185 T HA 0.323 4.673 4.350 -0.000 0.000 0.296 185 T C -0.817 173.949 174.700 0.109 0.000 1.015 185 T CA -0.102 62.054 62.100 0.093 0.000 0.954 185 T CB 0.474 69.373 68.868 0.052 0.000 0.950 185 T HN 0.321 nan 8.240 nan 0.000 0.450 186 F N 4.260 124.220 119.950 0.015 0.000 2.361 186 F HA 0.445 4.972 4.527 -0.000 0.000 0.364 186 F C 0.165 175.963 175.800 -0.004 0.000 1.117 186 F CA -1.055 56.953 58.000 0.013 0.000 1.071 186 F CB 0.661 39.668 39.000 0.012 0.000 1.188 186 F HN 0.274 nan 8.300 nan 0.000 0.464 187 K N 6.506 126.861 120.400 -0.076 0.000 2.240 187 K HA 0.388 4.708 4.320 -0.000 0.000 0.271 187 K C -0.582 175.998 176.600 -0.033 0.000 1.018 187 K CA -0.752 55.520 56.287 -0.025 0.000 0.874 187 K CB 1.831 34.273 32.500 -0.096 0.000 1.098 187 K HN 0.553 nan 8.250 nan 0.000 0.458 188 K N 1.373 121.820 120.400 0.078 0.000 2.185 188 K HA 0.252 4.572 4.320 -0.000 0.000 0.240 188 K C -0.227 176.336 176.600 -0.062 0.000 0.983 188 K CA -0.813 55.514 56.287 0.066 0.000 0.873 188 K CB 1.101 33.699 32.500 0.163 0.000 1.118 188 K HN 0.560 nan 8.250 nan 0.000 0.441 189 N N 0.008 118.656 118.700 -0.087 0.000 2.747 189 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 189 N C -1.075 174.296 175.510 -0.231 0.000 1.107 189 N CA 0.084 53.060 53.050 -0.124 0.000 0.707 189 N CB -1.161 37.287 38.487 -0.065 0.000 1.054 189 N HN 0.202 nan 8.380 nan 0.000 0.555 190 L N 0.453 121.403 121.223 -0.455 0.000 2.476 190 L HA 0.353 4.693 4.340 -0.000 0.000 0.255 190 L C 0.789 177.341 176.870 -0.530 0.000 1.218 190 L CA 0.720 55.182 54.840 -0.631 0.000 0.819 190 L CB 0.467 41.793 42.059 -1.221 0.000 1.119 190 L HN 0.191 nan 8.230 nan 0.000 0.485 191 Q N -0.382 119.247 119.800 -0.284 0.000 2.379 191 Q HA 0.444 4.784 4.340 -0.000 0.000 0.278 191 Q C -1.515 174.558 176.000 0.121 0.000 1.068 191 Q CA -0.885 54.889 55.803 -0.049 0.000 0.816 191 Q CB 2.786 31.491 28.738 -0.054 0.000 1.387 191 Q HN 0.277 nan 8.270 nan 0.000 0.413 192 V N 3.124 123.104 119.914 0.110 0.000 2.521 192 V HA 0.121 4.241 4.120 -0.000 0.000 0.286 192 V C 0.140 176.261 176.094 0.046 0.000 1.034 192 V CA 0.426 62.762 62.300 0.061 0.000 1.045 192 V CB 0.703 32.455 31.823 -0.120 0.000 0.974 192 V HN 0.619 nan 8.190 nan 0.000 0.480 193 E N 3.305 123.544 120.200 0.064 0.000 2.423 193 E HA 0.437 4.787 4.350 -0.000 0.000 0.269 193 E C -0.204 176.445 176.600 0.083 0.000 0.948 193 E CA -0.999 55.447 56.400 0.075 0.000 0.802 193 E CB 1.071 30.806 29.700 0.059 0.000 1.339 193 E HN 0.638 nan 8.360 nan 0.000 0.445 194 N N 0.200 118.961 118.700 0.101 0.000 2.738 194 N HA -0.176 4.564 4.740 -0.000 0.000 0.249 194 N C -0.453 175.139 175.510 0.137 0.000 1.047 194 N CA 0.769 53.882 53.050 0.106 0.000 0.707 194 N CB -1.358 37.174 38.487 0.075 0.000 0.937 194 N HN 0.450 nan 8.380 nan 0.000 0.545 195 M N 0.385 120.104 119.600 0.198 0.000 2.288 195 M HA 0.215 4.695 4.480 -0.000 0.000 0.334 195 M C 0.778 177.200 176.300 0.203 0.000 1.150 195 M CA 0.116 55.568 55.300 0.254 0.000 1.118 195 M CB 1.248 34.088 32.600 0.399 0.000 1.501 195 M HN -0.141 nan 8.290 nan 0.000 0.462 196 K N 1.390 121.843 120.400 0.088 0.000 2.240 196 K HA 0.225 4.545 4.320 -0.000 0.000 0.271 196 K C -0.756 175.730 176.600 -0.191 0.000 1.018 196 K CA 0.083 56.405 56.287 0.059 0.000 0.874 196 K CB 1.304 33.874 32.500 0.117 0.000 1.098 196 K HN 0.737 nan 8.250 nan 0.000 0.458 197 W N 0.455 121.767 121.300 0.020 0.000 2.340 197 W HA 0.011 4.671 4.660 -0.000 0.000 0.250 197 W C 1.424 177.691 176.519 -0.420 0.000 0.952 197 W CA -0.341 56.836 57.345 -0.280 0.000 1.219 197 W CB 0.535 29.922 29.460 -0.122 0.000 0.921 197 W HN 0.694 nan 8.180 nan 0.000 0.603 198 D N 1.638 122.069 120.400 0.051 0.000 2.133 198 D HA -0.214 4.426 4.640 -0.000 0.000 0.195 198 D C 1.810 178.089 176.300 -0.035 0.000 0.997 198 D CA 2.083 56.102 54.000 0.032 0.000 0.840 198 D CB -0.097 40.766 40.800 0.104 0.000 0.947 198 D HN 0.252 nan 8.370 nan 0.000 0.452 199 F N 0.476 120.463 119.950 0.063 0.000 2.373 199 F HA 0.065 4.592 4.527 -0.000 0.000 0.300 199 F C 2.107 177.938 175.800 0.053 0.000 1.080 199 F CA 0.668 58.690 58.000 0.035 0.000 1.417 199 F CB -0.941 38.057 39.000 -0.003 0.000 1.070 199 F HN -0.076 nan 8.300 nan 0.000 0.546 200 A N 2.255 124.705 122.820 -0.617 0.000 1.972 200 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 200 A C 2.435 179.969 177.584 -0.083 0.000 1.169 200 A CA 1.816 53.660 52.037 -0.321 0.000 0.635 200 A CB -0.808 18.039 19.000 -0.256 0.000 0.810 200 A HN 0.657 nan 8.150 nan 0.000 0.446 201 K N -0.792 119.575 120.400 -0.056 0.000 2.283 201 K HA -0.139 4.181 4.320 -0.000 0.000 0.202 201 K C 0.281 176.890 176.600 0.015 0.000 1.048 201 K CA 1.556 57.835 56.287 -0.013 0.000 0.948 201 K CB -0.247 32.250 32.500 -0.005 0.000 0.742 201 K HN 0.257 nan 8.250 nan 0.000 0.458 202 D N 0.857 121.283 120.400 0.043 0.000 2.349 202 D HA 0.062 4.702 4.640 -0.000 0.000 0.215 202 D C 0.267 176.604 176.300 0.061 0.000 1.016 202 D CA 0.291 54.325 54.000 0.057 0.000 0.870 202 D CB 0.260 41.111 40.800 0.085 0.000 0.917 202 D HN 0.179 nan 8.370 nan 0.000 0.524 203 I N 3.200 123.810 120.570 0.066 0.000 2.322 203 I HA 0.098 4.268 4.170 -0.000 0.000 0.292 203 I C 0.508 176.650 176.117 0.041 0.000 1.060 203 I CA -0.284 61.058 61.300 0.070 0.000 1.309 203 I CB 0.197 38.257 38.000 0.099 0.000 1.415 203 I HN -0.151 nan 8.210 nan 0.000 0.492 204 K N 4.943 125.359 120.400 0.026 0.000 2.422 204 K HA 0.759 5.079 4.320 -0.000 0.000 0.251 204 K C 0.063 176.652 176.600 -0.018 0.000 0.933 204 K CA -0.442 55.848 56.287 0.005 0.000 0.798 204 K CB 2.339 34.833 32.500 -0.009 0.000 1.238 204 K HN 0.656 nan 8.250 nan 0.000 0.428 205 G N 1.976 110.755 108.800 -0.036 0.000 2.697 205 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.240 205 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.240 205 G C -0.359 174.524 174.900 -0.028 0.000 1.346 205 G CA 0.458 45.471 45.100 -0.144 0.000 0.887 205 G HN 1.080 nan 8.290 nan 0.000 0.569 206 Y N -2.035 118.273 120.300 0.013 0.000 2.768 206 Y HA 0.615 5.165 4.550 -0.000 0.000 0.249 206 Y C 1.281 177.188 175.900 0.012 0.000 1.146 206 Y CA 0.189 58.298 58.100 0.014 0.000 1.171 206 Y CB -0.031 38.436 38.460 0.012 0.000 1.249 206 Y HN 1.806 nan 8.280 nan 0.000 0.567 207 G N 0.639 109.418 108.800 -0.036 0.000 4.444 207 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.158 207 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.158 207 G C 0.954 175.817 174.900 -0.062 0.000 1.789 207 G CA 0.333 45.430 45.100 -0.005 0.000 0.886 207 G HN 0.408 nan 8.290 nan 0.000 0.284 208 T N -0.882 113.596 114.554 -0.128 0.000 2.990 208 T HA 0.331 4.681 4.350 -0.000 0.000 0.249 208 T C 1.020 175.646 174.700 -0.123 0.000 1.039 208 T CA 1.010 63.050 62.100 -0.099 0.000 1.036 208 T CB 0.412 69.235 68.868 -0.074 0.000 0.994 208 T HN 0.461 nan 8.240 nan 0.000 0.489 209 Q N 1.387 121.067 119.800 -0.200 0.000 2.315 209 Q HA 0.112 4.452 4.340 -0.000 0.000 0.289 209 Q C 0.588 176.529 176.000 -0.098 0.000 1.044 209 Q CA 0.447 56.153 55.803 -0.163 0.000 0.920 209 Q CB 0.610 29.214 28.738 -0.223 0.000 1.214 209 Q HN 0.371 nan 8.270 nan 0.000 0.392 210 K N 3.846 124.206 120.400 -0.067 0.000 2.370 210 K HA 0.209 4.529 4.320 -0.000 0.000 0.194 210 K C 0.616 177.197 176.600 -0.032 0.000 1.070 210 K CA 0.136 56.398 56.287 -0.043 0.000 0.998 210 K CB 0.414 32.895 32.500 -0.032 0.000 0.911 210 K HN 0.650 nan 8.250 nan 0.000 0.533 211 I N 0.000 120.549 120.570 -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 37.988 38.000 -0.021 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494