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 2f16_1_M DATA FIRST_RESID -8 DATA SEQUENCE TQQPIVTGXT SVISMKYDNG VIIAADTLGS YGSLLRFNGV ERLIPVGDNT DATA SEQUENCE VVGISGDISD MQHIERLLKD LVTENAYLAA AXLEPSYIFE YLATVMYQRR DATA SEQUENCE MNPLWNAIIV AGVQGDQFLR YVNLLGVTYS SPTLATGFGA HMANPLLRKV DATA SEQUENCE XXPKTTVQVA EEAIVNAMRV LYYRDARSSR NFSLAIIDKN XGLTFKKNLQ DATA SEQUENCE VENMKWDFAK DIKGYGTQKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -8 T HA 0.000 nan 4.350 nan 0.000 0.228 -8 T C 0.000 174.765 174.700 0.108 0.000 1.109 -8 T CA 0.000 62.172 62.100 0.121 0.000 1.349 -8 T CB 0.000 68.930 68.868 0.103 0.000 0.612 -7 Q N 1.953 121.854 119.800 0.168 0.000 3.323 -7 Q HA 0.816 5.156 4.340 -0.000 0.000 0.329 -7 Q C -1.388 174.466 176.000 -0.244 0.000 0.939 -7 Q CA -1.218 54.584 55.803 -0.001 0.000 0.828 -7 Q CB 1.495 30.240 28.738 0.011 0.000 1.564 -7 Q HN 0.628 nan 8.270 nan 0.000 0.463 -6 Q N -0.511 119.022 119.800 -0.445 0.000 2.313 -6 Q HA 0.517 4.857 4.340 -0.000 0.000 0.260 -6 Q C -2.854 172.750 176.000 -0.661 0.000 0.972 -6 Q CA -1.998 53.365 55.803 -0.733 0.000 0.886 -6 Q CB 2.030 30.529 28.738 -0.397 0.000 1.373 -6 Q HN 0.406 nan 8.270 nan 0.000 0.416 -5 P HA 0.077 nan 4.420 nan 0.000 0.267 -5 P C -0.353 176.767 177.300 -0.300 0.000 1.200 -5 P CA -0.057 62.724 63.100 -0.531 0.000 0.772 -5 P CB 1.505 32.853 31.700 -0.586 0.000 0.855 -4 I N 0.535 121.011 120.570 -0.156 0.000 3.818 -4 I HA 0.070 4.240 4.170 -0.000 0.000 0.242 -4 I C 0.424 176.531 176.117 -0.017 0.000 1.111 -4 I CA 0.015 61.243 61.300 -0.121 0.000 1.576 -4 I CB -0.054 37.938 38.000 -0.014 0.000 1.572 -4 I HN -0.007 nan 8.210 nan 0.000 0.450 -3 V N 3.212 123.204 119.914 0.131 0.000 2.406 -3 V HA 0.292 4.412 4.120 -0.000 0.000 0.272 -3 V C -0.013 176.176 176.094 0.158 0.000 1.043 -3 V CA -0.132 62.309 62.300 0.235 0.000 0.915 -3 V CB 0.732 32.755 31.823 0.334 0.000 0.988 -3 V HN 0.548 nan 8.190 nan 0.000 0.466 -2 T N 1.969 116.614 114.554 0.151 0.000 2.916 -2 T HA 0.848 5.198 4.350 -0.000 0.000 0.292 -2 T C 0.051 174.845 174.700 0.157 0.000 1.055 -2 T CA -0.379 61.804 62.100 0.139 0.000 1.009 -2 T CB 2.097 71.032 68.868 0.111 0.000 1.118 -2 T HN 0.802 nan 8.240 nan 0.000 0.497 2 S N 0.122 115.935 115.700 0.187 0.000 2.536 2 S HA 0.324 4.794 4.470 -0.000 0.000 0.290 2 S C -0.391 174.287 174.600 0.129 0.000 1.302 2 S CA -0.040 58.258 58.200 0.162 0.000 1.037 2 S CB 0.145 63.441 63.200 0.161 0.000 0.804 2 S HN 0.644 nan 8.310 nan 0.000 0.506 3 V N 4.152 124.142 119.914 0.126 0.000 2.462 3 V HA 0.372 4.492 4.120 -0.000 0.000 0.288 3 V C -0.022 176.135 176.094 0.106 0.000 1.020 3 V CA -0.589 61.780 62.300 0.115 0.000 0.857 3 V CB 0.873 32.773 31.823 0.129 0.000 1.013 3 V HN 0.777 nan 8.190 nan 0.000 0.431 4 I N 2.962 123.577 120.570 0.075 0.000 2.676 4 I HA 1.035 5.205 4.170 -0.000 0.000 0.309 4 I C 0.019 176.176 176.117 0.066 0.000 0.990 4 I CA -0.224 61.114 61.300 0.062 0.000 1.168 4 I CB 2.296 40.312 38.000 0.028 0.000 1.343 4 I HN 0.661 nan 8.210 nan 0.000 0.482 5 S N 4.988 120.727 115.700 0.065 0.000 2.595 5 S HA 0.760 5.230 4.470 -0.000 0.000 0.270 5 S C -0.800 173.837 174.600 0.062 0.000 1.145 5 S CA -0.887 57.356 58.200 0.072 0.000 0.825 5 S CB 1.672 64.925 63.200 0.088 0.000 1.107 5 S HN 1.180 nan 8.310 nan 0.000 0.461 6 M N -0.193 119.452 119.600 0.074 0.000 2.790 6 M HA 0.641 5.121 4.480 -0.000 0.000 0.272 6 M C -2.361 173.998 176.300 0.098 0.000 1.168 6 M CA -0.890 54.451 55.300 0.068 0.000 0.829 6 M CB 1.944 34.584 32.600 0.066 0.000 1.675 6 M HN 0.824 nan 8.290 nan 0.000 0.505 7 K N 0.726 121.167 120.400 0.069 0.000 2.259 7 K HA 0.751 5.071 4.320 -0.000 0.000 0.252 7 K C -1.638 175.020 176.600 0.097 0.000 0.936 7 K CA -0.675 55.636 56.287 0.039 0.000 0.810 7 K CB 1.668 34.134 32.500 -0.056 0.000 1.143 7 K HN 0.738 nan 8.250 nan 0.000 0.427 8 Y N -1.655 118.647 120.300 0.002 0.000 2.833 8 Y HA 0.349 4.899 4.550 -0.000 0.000 0.323 8 Y C -0.737 175.164 175.900 0.002 0.000 1.220 8 Y CA -1.675 56.426 58.100 0.002 0.000 1.174 8 Y CB -0.456 38.007 38.460 0.005 0.000 1.404 8 Y HN 0.686 nan 8.280 nan 0.000 0.607 9 D N 1.103 121.578 120.400 0.125 0.000 2.356 9 D HA -0.045 4.595 4.640 -0.000 0.000 0.272 9 D C 0.742 176.975 176.300 -0.112 0.000 1.337 9 D CA 0.308 54.316 54.000 0.013 0.000 0.970 9 D CB -0.474 40.381 40.800 0.091 0.000 1.092 9 D HN 0.741 nan 8.370 nan 0.000 0.516 10 N N 1.630 120.314 118.700 -0.027 0.000 1.763 10 N HA -0.295 4.444 4.740 -0.000 0.000 0.220 10 N C 0.506 176.007 175.510 -0.016 0.000 1.280 10 N CA 2.003 55.044 53.050 -0.015 0.000 0.885 10 N CB -0.884 37.597 38.487 -0.009 0.000 1.341 10 N HN 0.587 nan 8.380 nan 0.000 0.667 11 G N -1.583 106.540 108.800 -1.129 0.000 3.247 11 G HA2 0.691 4.651 3.960 -0.000 0.000 0.199 11 G HA3 0.691 4.651 3.960 -0.000 0.000 0.199 11 G C -0.923 173.498 174.900 -0.798 0.000 1.172 11 G CA -0.056 44.572 45.100 -0.788 0.000 0.844 11 G HN 0.834 nan 8.290 nan 0.000 0.619 12 V N -2.272 117.523 119.914 -0.198 0.000 3.049 12 V HA 0.707 4.827 4.120 -0.000 0.000 0.309 12 V C -0.051 176.218 176.094 0.293 0.000 1.148 12 V CA -0.770 61.579 62.300 0.081 0.000 0.990 12 V CB 1.692 33.540 31.823 0.042 0.000 1.039 12 V HN 0.704 nan 8.190 nan 0.000 0.430 13 I N 1.356 122.080 120.570 0.257 0.000 4.033 13 I HA 0.421 4.591 4.170 -0.000 0.000 0.296 13 I C -0.307 175.880 176.117 0.115 0.000 1.210 13 I CA 0.437 61.841 61.300 0.173 0.000 1.341 13 I CB 1.023 39.096 38.000 0.122 0.000 1.369 13 I HN 0.430 nan 8.210 nan 0.000 0.453 14 I N 1.114 121.688 120.570 0.008 0.000 2.769 14 I HA 0.751 4.921 4.170 -0.000 0.000 0.298 14 I C -0.411 175.719 176.117 0.023 0.000 1.128 14 I CA -0.872 60.435 61.300 0.012 0.000 1.031 14 I CB 1.488 39.478 38.000 -0.016 0.000 1.235 14 I HN 0.147 nan 8.210 nan 0.000 0.423 15 A N 3.454 126.316 122.820 0.070 0.000 2.593 15 A HA 0.652 4.972 4.320 -0.000 0.000 0.445 15 A C -1.749 175.890 177.584 0.091 0.000 0.678 15 A CA -0.220 51.872 52.037 0.091 0.000 0.490 15 A CB -0.465 18.600 19.000 0.109 0.000 2.267 15 A HN 2.124 nan 8.150 nan 0.000 0.428 16 A N 0.923 123.823 122.820 0.133 0.000 2.547 16 A HA 0.649 4.969 4.320 -0.000 0.000 0.298 16 A C -0.678 177.014 177.584 0.180 0.000 1.062 16 A CA 0.219 52.332 52.037 0.126 0.000 0.748 16 A CB 0.890 19.968 19.000 0.131 0.000 1.288 16 A HN 2.159 nan 8.150 nan 0.000 0.396 17 D N 2.851 123.343 120.400 0.154 0.000 2.736 17 D HA 0.270 4.910 4.640 -0.000 0.000 0.228 17 D C 1.172 177.577 176.300 0.175 0.000 1.077 17 D CA 1.173 55.291 54.000 0.198 0.000 1.096 17 D CB -1.034 39.851 40.800 0.141 0.000 1.138 17 D HN 1.686 nan 8.370 nan 0.000 0.461 18 T N -1.563 113.022 114.554 0.052 0.000 13.889 18 T HA -0.406 3.944 4.350 -0.000 0.000 0.419 18 T C 0.485 175.214 174.700 0.049 0.000 1.441 18 T CA 0.723 62.852 62.100 0.049 0.000 2.341 18 T CB -1.679 67.224 68.868 0.058 0.000 2.774 18 T HN 0.618 nan 8.240 nan 0.000 0.402 19 L N 3.698 125.011 121.223 0.150 0.000 3.088 19 L HA 0.342 4.682 4.340 -0.000 0.000 0.376 19 L C 0.951 177.929 176.870 0.181 0.000 1.239 19 L CA 1.596 56.532 54.840 0.159 0.000 0.807 19 L CB -0.549 41.598 42.059 0.147 0.000 1.047 19 L HN 1.430 nan 8.230 nan 0.000 0.635 20 G N 3.911 112.841 108.800 0.217 0.000 3.164 20 G HA2 0.522 4.482 3.960 -0.000 0.000 0.312 20 G HA3 0.522 4.482 3.960 -0.000 0.000 0.312 20 G C -0.544 174.499 174.900 0.238 0.000 1.530 20 G CA -0.124 45.141 45.100 0.275 0.000 1.079 20 G HN 0.792 nan 8.290 nan 0.000 0.527 21 S N 0.467 116.275 115.700 0.179 0.000 2.614 21 S HA 0.367 4.837 4.470 -0.000 0.000 0.265 21 S C -0.748 173.966 174.600 0.191 0.000 1.303 21 S CA -0.177 58.108 58.200 0.140 0.000 1.000 21 S CB 1.213 64.484 63.200 0.117 0.000 0.935 21 S HN 0.595 nan 8.310 nan 0.000 0.551 22 Y N 0.896 121.191 120.300 -0.008 0.000 2.592 22 Y HA 0.475 5.025 4.550 -0.000 0.000 0.354 22 Y C 0.611 176.502 175.900 -0.015 0.000 1.063 22 Y CA 0.564 58.656 58.100 -0.013 0.000 1.205 22 Y CB -0.370 38.052 38.460 -0.064 0.000 1.106 22 Y HN 1.012 nan 8.280 nan 0.000 0.649 23 G N 1.662 110.413 108.800 -0.082 0.000 2.523 23 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.271 23 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.271 23 G C 1.023 175.928 174.900 0.009 0.000 1.146 23 G CA 0.386 45.436 45.100 -0.084 0.000 0.961 23 G HN 1.058 nan 8.290 nan 0.000 0.549 24 S N -0.168 115.544 115.700 0.019 0.000 2.558 24 S HA 0.460 4.930 4.470 -0.000 0.000 0.217 24 S C 0.979 175.606 174.600 0.045 0.000 0.975 24 S CA 1.161 59.382 58.200 0.035 0.000 0.912 24 S CB 0.340 63.555 63.200 0.025 0.000 0.776 24 S HN 1.485 nan 8.310 nan 0.000 0.526 25 L N 2.765 124.029 121.223 0.068 0.000 2.313 25 L HA 0.413 4.753 4.340 -0.000 0.000 0.282 25 L C -0.272 176.615 176.870 0.029 0.000 1.092 25 L CA -0.364 54.506 54.840 0.050 0.000 0.831 25 L CB 0.268 42.371 42.059 0.075 0.000 1.159 25 L HN 0.235 nan 8.230 nan 0.000 0.442 26 L N 6.560 127.786 121.223 0.005 0.000 2.391 26 L HA 0.259 4.599 4.340 -0.000 0.000 0.249 26 L C 1.645 178.471 176.870 -0.072 0.000 1.308 26 L CA -0.051 54.793 54.840 0.007 0.000 1.209 26 L CB -0.632 41.447 42.059 0.033 0.000 1.401 26 L HN 0.793 nan 8.230 nan 0.000 0.416 27 R N 1.561 121.951 120.500 -0.182 0.000 2.080 27 R HA -0.060 4.280 4.340 -0.000 0.000 0.236 27 R C -0.060 175.874 176.300 -0.611 0.000 1.137 27 R CA 1.465 57.250 56.100 -0.526 0.000 0.943 27 R CB 0.194 29.943 30.300 -0.918 0.000 0.846 27 R HN 0.226 nan 8.270 nan 0.000 0.431 28 F N -0.837 119.141 119.950 0.046 0.000 2.495 28 F HA 0.314 4.841 4.527 -0.000 0.000 0.327 28 F C 0.484 176.315 175.800 0.053 0.000 1.103 28 F CA -0.917 57.107 58.000 0.041 0.000 0.949 28 F CB 1.873 40.898 39.000 0.041 0.000 1.142 28 F HN -0.099 nan 8.300 nan 0.000 0.457 29 N N 0.362 119.201 118.700 0.231 0.000 2.273 29 N HA 0.132 4.872 4.740 -0.000 0.000 0.192 29 N C 1.238 176.827 175.510 0.131 0.000 1.132 29 N CA 0.145 53.286 53.050 0.152 0.000 0.887 29 N CB 0.649 39.199 38.487 0.104 0.000 1.048 29 N HN 0.772 nan 8.380 nan 0.000 0.490 30 G N 0.568 109.447 108.800 0.131 0.000 3.882 30 G HA2 0.295 4.255 3.960 -0.000 0.000 0.283 30 G HA3 0.295 4.255 3.960 -0.000 0.000 0.283 30 G C -0.587 174.361 174.900 0.080 0.000 1.283 30 G CA -0.133 45.020 45.100 0.088 0.000 1.402 30 G HN -0.041 nan 8.290 nan 0.000 0.618 31 V N 0.716 120.694 119.914 0.106 0.000 2.350 31 V HA 0.263 4.383 4.120 -0.000 0.000 0.276 31 V C -0.212 175.946 176.094 0.107 0.000 1.028 31 V CA -0.933 61.423 62.300 0.094 0.000 0.860 31 V CB 1.440 33.335 31.823 0.120 0.000 0.990 31 V HN 0.389 nan 8.190 nan 0.000 0.453 32 E N 4.506 124.763 120.200 0.096 0.000 2.152 32 E HA 0.303 4.653 4.350 -0.000 0.000 0.285 32 E C 0.634 177.312 176.600 0.130 0.000 1.043 32 E CA -0.029 56.451 56.400 0.132 0.000 0.839 32 E CB 0.671 30.445 29.700 0.124 0.000 1.069 32 E HN 0.486 nan 8.360 nan 0.000 0.399 33 R N 3.910 124.502 120.500 0.154 0.000 2.432 33 R HA 0.278 4.618 4.340 -0.000 0.000 0.260 33 R C -0.135 176.261 176.300 0.160 0.000 0.935 33 R CA -0.133 56.051 56.100 0.141 0.000 1.080 33 R CB 0.315 30.697 30.300 0.137 0.000 1.155 33 R HN 0.386 nan 8.270 nan 0.000 0.531 34 L N 2.449 123.803 121.223 0.218 0.000 2.294 34 L HA 0.405 4.745 4.340 -0.000 0.000 0.283 34 L C -0.581 176.433 176.870 0.240 0.000 1.015 34 L CA -0.757 54.247 54.840 0.274 0.000 0.831 34 L CB 1.503 43.805 42.059 0.405 0.000 1.217 34 L HN -0.074 nan 8.230 nan 0.000 0.420 35 I N 5.113 125.775 120.570 0.153 0.000 2.306 35 I HA 0.336 4.506 4.170 -0.000 0.000 0.288 35 I C -2.277 173.880 176.117 0.067 0.000 1.036 35 I CA -2.638 58.706 61.300 0.075 0.000 1.221 35 I CB 0.834 38.866 38.000 0.053 0.000 1.385 35 I HN 0.215 nan 8.210 nan 0.000 0.472 36 P HA 0.288 nan 4.420 nan 0.000 0.286 36 P C -0.569 176.723 177.300 -0.013 0.000 1.269 36 P CA -0.298 62.810 63.100 0.012 0.000 0.787 36 P CB 1.306 32.966 31.700 -0.067 0.000 0.920 37 V N 3.872 123.788 119.914 0.003 0.000 2.376 37 V HA 0.648 4.768 4.120 -0.000 0.000 0.287 37 V C 0.864 176.944 176.094 -0.023 0.000 1.015 37 V CA 0.419 62.708 62.300 -0.018 0.000 0.834 37 V CB 0.444 32.260 31.823 -0.013 0.000 1.001 37 V HN 0.989 nan 8.190 nan 0.000 0.428 38 G N 5.469 114.249 108.800 -0.033 0.000 2.528 38 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.262 38 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.262 38 G C 0.010 174.899 174.900 -0.019 0.000 1.200 38 G CA 0.554 45.636 45.100 -0.031 0.000 0.951 38 G HN 1.179 nan 8.290 nan 0.000 0.566 39 D N -0.814 119.579 120.400 -0.012 0.000 2.636 39 D HA 0.181 4.821 4.640 -0.000 0.000 0.270 39 D C 0.658 176.964 176.300 0.011 0.000 1.430 39 D CA 0.611 54.614 54.000 0.004 0.000 0.796 39 D CB -1.198 39.603 40.800 0.002 0.000 1.117 39 D HN 0.893 nan 8.370 nan 0.000 0.480 40 N N -1.221 117.478 118.700 -0.001 0.000 2.143 40 N HA 0.111 4.851 4.740 -0.000 0.000 0.229 40 N C -0.695 174.814 175.510 -0.001 0.000 1.294 40 N CA -0.434 52.612 53.050 -0.005 0.000 0.883 40 N CB 0.986 39.451 38.487 -0.036 0.000 1.148 40 N HN -0.135 nan 8.380 nan 0.000 0.511 41 T N 0.715 115.277 114.554 0.013 0.000 2.956 41 T HA 0.418 4.768 4.350 -0.000 0.000 0.312 41 T C -1.353 173.388 174.700 0.068 0.000 1.151 41 T CA -0.461 61.656 62.100 0.029 0.000 1.024 41 T CB 2.851 71.711 68.868 -0.014 0.000 1.140 41 T HN -0.100 nan 8.240 nan 0.000 0.473 42 V N 2.741 122.718 119.914 0.105 0.000 2.623 42 V HA 0.515 4.635 4.120 -0.000 0.000 0.304 42 V C -0.641 175.538 176.094 0.141 0.000 1.054 42 V CA -0.761 61.622 62.300 0.138 0.000 0.882 42 V CB 2.151 34.085 31.823 0.185 0.000 1.002 42 V HN 0.743 nan 8.190 nan 0.000 0.424 43 V N 3.867 123.859 119.914 0.130 0.000 2.347 43 V HA 0.653 4.773 4.120 -0.000 0.000 0.280 43 V C 0.766 176.937 176.094 0.128 0.000 1.021 43 V CA -0.268 62.108 62.300 0.126 0.000 0.847 43 V CB 1.597 33.479 31.823 0.099 0.000 0.990 43 V HN 0.958 nan 8.190 nan 0.000 0.444 44 G N 5.585 114.463 108.800 0.130 0.000 2.322 44 G HA2 0.702 4.662 3.960 -0.000 0.000 0.309 44 G HA3 0.702 4.662 3.960 -0.000 0.000 0.309 44 G C -0.758 174.203 174.900 0.102 0.000 1.121 44 G CA -0.360 44.815 45.100 0.125 0.000 0.886 44 G HN 0.615 nan 8.290 nan 0.000 0.447 45 I N 1.770 122.400 120.570 0.100 0.000 2.509 45 I HA 0.473 4.643 4.170 -0.000 0.000 0.293 45 I C 0.209 176.387 176.117 0.100 0.000 1.020 45 I CA -0.695 60.655 61.300 0.083 0.000 1.088 45 I CB 2.437 40.483 38.000 0.076 0.000 1.267 45 I HN 0.570 nan 8.210 nan 0.000 0.430 46 S N 3.441 119.199 115.700 0.097 0.000 2.599 46 S HA 1.009 5.479 4.470 -0.000 0.000 0.294 46 S C -0.179 174.501 174.600 0.134 0.000 1.094 46 S CA -0.087 58.187 58.200 0.123 0.000 0.931 46 S CB 2.303 65.585 63.200 0.137 0.000 1.093 46 S HN 1.321 nan 8.310 nan 0.000 0.488 47 G N 1.331 110.229 108.800 0.163 0.000 2.384 47 G HA2 0.000 3.960 3.960 -0.000 0.000 0.200 47 G HA3 0.000 3.960 3.960 -0.000 0.000 0.200 47 G C -1.014 173.996 174.900 0.184 0.000 1.205 47 G CA -0.211 45.015 45.100 0.211 0.000 1.116 47 G HN 1.093 nan 8.290 nan 0.000 0.547 48 D N 0.713 121.237 120.400 0.207 0.000 2.434 48 D HA 0.323 4.963 4.640 -0.000 0.000 0.252 48 D C 1.949 178.325 176.300 0.127 0.000 1.185 48 D CA -0.263 53.818 54.000 0.136 0.000 0.886 48 D CB 0.281 41.158 40.800 0.129 0.000 1.148 48 D HN 0.340 nan 8.370 nan 0.000 0.483 49 I N 2.879 123.519 120.570 0.117 0.000 2.315 49 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 49 I C 2.376 178.545 176.117 0.087 0.000 1.117 49 I CA 0.972 62.336 61.300 0.106 0.000 1.404 49 I CB -1.491 36.579 38.000 0.115 0.000 1.071 49 I HN 0.569 nan 8.210 nan 0.000 0.419 50 S N 0.666 116.415 115.700 0.081 0.000 2.382 50 S HA -0.194 4.276 4.470 -0.000 0.000 0.228 50 S C 1.629 176.284 174.600 0.091 0.000 1.027 50 S CA 1.378 59.619 58.200 0.069 0.000 0.991 50 S CB -0.375 62.858 63.200 0.055 0.000 0.823 50 S HN 0.336 nan 8.310 nan 0.000 0.469 51 D N 1.013 121.472 120.400 0.098 0.000 2.178 51 D HA 0.001 4.641 4.640 -0.000 0.000 0.202 51 D C 1.847 178.237 176.300 0.150 0.000 0.974 51 D CA 1.036 55.107 54.000 0.118 0.000 0.841 51 D CB -0.375 40.495 40.800 0.117 0.000 0.953 51 D HN 0.496 nan 8.370 nan 0.000 0.478 52 M N 0.349 120.020 119.600 0.119 0.000 2.067 52 M HA -0.218 4.262 4.480 -0.000 0.000 0.260 52 M C 1.881 178.234 176.300 0.089 0.000 1.069 52 M CA 1.505 56.865 55.300 0.100 0.000 1.117 52 M CB -0.019 32.636 32.600 0.091 0.000 1.334 52 M HN -0.100 nan 8.290 nan 0.000 0.407 53 Q N -1.188 118.662 119.800 0.082 0.000 2.197 53 Q HA -0.287 4.053 4.340 -0.000 0.000 0.207 53 Q C 1.881 177.923 176.000 0.069 0.000 0.984 53 Q CA 2.076 57.914 55.803 0.058 0.000 0.869 53 Q CB -0.540 28.225 28.738 0.044 0.000 0.906 53 Q HN 0.715 nan 8.270 nan 0.000 0.426 54 H N 0.604 119.688 119.070 0.023 0.000 2.326 54 H HA -0.036 4.520 4.556 -0.000 0.000 0.301 54 H C 1.748 177.093 175.328 0.027 0.000 1.081 54 H CA 1.531 57.593 56.048 0.023 0.000 1.334 54 H CB -0.051 29.725 29.762 0.024 0.000 1.385 54 H HN 0.137 nan 8.280 nan 0.000 0.504 55 I N 0.332 120.908 120.570 0.010 0.000 2.493 55 I HA -0.172 3.998 4.170 -0.000 0.000 0.254 55 I C 2.349 178.440 176.117 -0.043 0.000 1.160 55 I CA 1.122 62.405 61.300 -0.029 0.000 1.445 55 I CB -0.257 37.771 38.000 0.047 0.000 1.086 55 I HN 0.445 nan 8.210 nan 0.000 0.433 56 E N 0.843 121.027 120.200 -0.027 0.000 2.047 56 E HA -0.246 4.104 4.350 -0.000 0.000 0.191 56 E C 2.335 178.901 176.600 -0.057 0.000 0.987 56 E CA 0.965 57.350 56.400 -0.024 0.000 0.799 56 E CB 0.008 29.703 29.700 -0.008 0.000 0.752 56 E HN 0.334 nan 8.360 nan 0.000 0.449 57 R N 0.524 120.969 120.500 -0.092 0.000 2.092 57 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 57 R C 2.430 178.660 176.300 -0.117 0.000 1.119 57 R CA 0.762 56.801 56.100 -0.102 0.000 0.970 57 R CB -0.100 30.133 30.300 -0.111 0.000 0.864 57 R HN 0.165 nan 8.270 nan 0.000 0.440 58 L N 0.520 121.648 121.223 -0.158 0.000 2.046 58 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 58 L C 2.395 179.244 176.870 -0.035 0.000 1.077 58 L CA 1.189 55.985 54.840 -0.073 0.000 0.747 58 L CB -0.416 41.638 42.059 -0.007 0.000 0.896 58 L HN 0.279 nan 8.230 nan 0.000 0.432 59 L N -0.358 120.849 121.223 -0.027 0.000 2.046 59 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 59 L C 2.679 179.503 176.870 -0.076 0.000 1.077 59 L CA 1.395 56.212 54.840 -0.037 0.000 0.747 59 L CB -0.437 41.616 42.059 -0.010 0.000 0.896 59 L HN 0.230 nan 8.230 nan 0.000 0.432 60 K N -0.142 120.214 120.400 -0.073 0.000 2.057 60 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 60 K C 1.656 178.192 176.600 -0.107 0.000 1.049 60 K CA 1.557 57.795 56.287 -0.082 0.000 0.931 60 K CB -0.213 32.246 32.500 -0.068 0.000 0.714 60 K HN 0.244 nan 8.250 nan 0.000 0.440 61 D N 1.229 121.564 120.400 -0.108 0.000 2.178 61 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 61 D C 1.787 177.978 176.300 -0.182 0.000 0.980 61 D CA 0.638 54.562 54.000 -0.127 0.000 0.842 61 D CB -0.121 40.624 40.800 -0.092 0.000 0.948 61 D HN 0.062 nan 8.370 nan 0.000 0.472 62 L N 0.216 121.318 121.223 -0.201 0.000 2.046 62 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 62 L C 2.124 178.860 176.870 -0.222 0.000 1.077 62 L CA 0.850 55.527 54.840 -0.272 0.000 0.747 62 L CB -0.026 41.833 42.059 -0.334 0.000 0.896 62 L HN -0.023 nan 8.230 nan 0.000 0.432 63 V N -0.690 119.117 119.914 -0.177 0.000 2.307 63 V HA -0.292 3.828 4.120 -0.000 0.000 0.245 63 V C 2.514 178.481 176.094 -0.211 0.000 1.045 63 V CA 2.318 64.524 62.300 -0.157 0.000 1.024 63 V CB -0.757 30.996 31.823 -0.116 0.000 0.651 63 V HN 0.489 nan 8.190 nan 0.000 0.449 64 T N -0.530 113.877 114.554 -0.245 0.000 2.665 64 T HA -0.273 4.077 4.350 -0.000 0.000 0.268 64 T C 1.911 176.191 174.700 -0.700 0.000 1.035 64 T CA 2.029 63.909 62.100 -0.368 0.000 1.151 64 T CB -0.225 68.463 68.868 -0.300 0.000 0.862 64 T HN 0.473 nan 8.240 nan 0.000 0.438 65 E N 1.068 120.922 120.200 -0.577 0.000 2.072 65 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 65 E C 2.060 178.446 176.600 -0.356 0.000 0.985 65 E CA 0.949 57.007 56.400 -0.571 0.000 0.801 65 E CB -0.308 29.229 29.700 -0.272 0.000 0.750 65 E HN 0.414 nan 8.360 nan 0.000 0.452 66 N N -0.551 117.999 118.700 -0.250 0.000 2.364 66 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 66 N C 1.324 176.769 175.510 -0.109 0.000 1.022 66 N CA 1.218 54.182 53.050 -0.143 0.000 0.883 66 N CB -0.110 38.310 38.487 -0.111 0.000 0.965 66 N HN 0.213 nan 8.380 nan 0.000 0.438 67 A N -0.752 121.967 122.820 -0.169 0.000 2.016 67 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 67 A C 0.609 178.222 177.584 0.047 0.000 1.162 67 A CA 0.415 52.404 52.037 -0.080 0.000 0.662 67 A CB -0.700 18.237 19.000 -0.105 0.000 0.812 67 A HN 0.384 nan 8.150 nan 0.000 0.450 68 Y N 0.961 121.243 120.300 -0.029 0.000 2.711 68 Y HA 0.057 4.607 4.550 -0.000 0.000 0.359 68 Y C 0.962 176.847 175.900 -0.024 0.000 1.199 68 Y CA -0.811 57.274 58.100 -0.026 0.000 1.275 68 Y CB -1.867 36.576 38.460 -0.028 0.000 1.235 68 Y HN 0.264 nan 8.280 nan 0.000 0.472 69 L N -0.719 120.510 121.223 0.009 0.000 4.565 69 L HA -0.318 4.022 4.340 -0.000 0.000 0.545 69 L C 1.029 177.904 176.870 0.009 0.000 0.922 69 L CA 0.573 55.419 54.840 0.009 0.000 0.862 69 L CB -1.532 40.534 42.059 0.011 0.000 1.876 69 L HN 0.380 nan 8.230 nan 0.000 0.927 70 A N -0.288 122.535 122.820 0.005 0.000 2.535 70 A HA 0.464 4.784 4.320 -0.000 0.000 0.290 70 A C 0.963 178.544 177.584 -0.004 0.000 1.270 70 A CA 0.958 52.995 52.037 -0.001 0.000 0.937 70 A CB 0.060 19.055 19.000 -0.009 0.000 1.096 70 A HN 0.641 nan 8.150 nan 0.000 0.534 71 A N 2.461 125.310 122.820 0.047 0.000 1.592 71 A HA 0.634 4.954 4.320 -0.000 0.000 0.195 71 A C 1.304 178.927 177.584 0.066 0.000 1.632 71 A CA 0.930 52.984 52.037 0.028 0.000 1.481 71 A CB -1.137 17.863 19.000 0.000 0.000 1.388 71 A HN 2.292 nan 8.150 nan 0.000 0.540 75 E N 2.362 122.358 120.200 -0.341 0.000 2.250 75 E HA 0.336 4.686 4.350 -0.000 0.000 0.269 75 E C -1.922 174.384 176.600 -0.490 0.000 1.018 75 E CA -1.721 54.305 56.400 -0.623 0.000 0.873 75 E CB 1.787 30.692 29.700 -1.325 0.000 1.134 75 E HN 0.258 nan 8.360 nan 0.000 0.403 76 P HA -0.146 nan 4.420 nan 0.000 0.216 76 P C 1.389 178.201 177.300 -0.814 0.000 1.153 76 P CA 1.619 64.399 63.100 -0.533 0.000 0.848 76 P CB 0.201 31.589 31.700 -0.519 0.000 0.787 77 S N -2.006 113.111 115.700 -0.972 0.000 2.399 77 S HA -0.215 4.255 4.470 -0.000 0.000 0.231 77 S C 1.784 176.340 174.600 -0.074 0.000 1.022 77 S CA 1.163 58.972 58.200 -0.653 0.000 0.983 77 S CB -1.683 61.334 63.200 -0.304 0.000 0.803 77 S HN 0.052 nan 8.310 nan 0.000 0.480 78 Y N 1.880 122.105 120.300 -0.125 0.000 2.220 78 Y HA 0.171 4.721 4.550 0.000 0.000 0.291 78 Y C 2.520 178.421 175.900 0.002 0.000 1.129 78 Y CA -0.679 57.398 58.100 -0.037 0.000 1.161 78 Y CB -0.969 37.455 38.460 -0.060 0.000 0.997 78 Y HN 0.208 nan 8.280 nan 0.000 0.522 79 I N -0.838 119.796 120.570 0.108 0.000 2.286 79 I HA -0.307 3.863 4.170 -0.000 0.000 0.248 79 I C 2.318 178.525 176.117 0.150 0.000 1.115 79 I CA 1.388 62.746 61.300 0.097 0.000 1.392 79 I CB -1.423 36.592 38.000 0.024 0.000 1.065 79 I HN 0.164 nan 8.210 nan 0.000 0.418 80 F N 2.103 122.050 119.950 -0.006 0.000 2.128 80 F HA -0.186 4.341 4.527 -0.000 0.000 0.295 80 F C 2.548 178.410 175.800 0.103 0.000 1.100 80 F CA 1.644 59.684 58.000 0.066 0.000 1.260 80 F CB -0.133 38.947 39.000 0.133 0.000 1.009 80 F HN -0.041 nan 8.300 nan 0.000 0.476 81 E N -0.401 119.939 120.200 0.234 0.000 2.118 81 E HA -0.293 4.057 4.350 -0.000 0.000 0.195 81 E C 2.008 178.618 176.600 0.016 0.000 0.992 81 E CA 1.805 58.289 56.400 0.140 0.000 0.804 81 E CB -0.780 29.054 29.700 0.222 0.000 0.741 81 E HN 0.629 nan 8.360 nan 0.000 0.458 82 Y N 0.421 120.689 120.300 -0.053 0.000 2.109 82 Y HA -0.146 4.404 4.550 -0.000 0.000 0.285 82 Y C 1.902 177.731 175.900 -0.119 0.000 1.131 82 Y CA 1.858 59.920 58.100 -0.063 0.000 1.121 82 Y CB -0.463 37.975 38.460 -0.036 0.000 0.987 82 Y HN 0.027 nan 8.280 nan 0.000 0.495 83 L N -0.046 121.041 121.223 -0.227 0.000 2.042 83 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 83 L C 2.787 179.411 176.870 -0.409 0.000 1.076 83 L CA 1.315 55.945 54.840 -0.350 0.000 0.749 83 L CB -1.134 40.795 42.059 -0.217 0.000 0.893 83 L HN 0.402 nan 8.230 nan 0.000 0.432 84 A N -0.509 121.990 122.820 -0.536 0.000 1.940 84 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 84 A C 2.350 179.798 177.584 -0.226 0.000 1.176 84 A CA 2.370 54.128 52.037 -0.465 0.000 0.631 84 A CB -0.877 17.765 19.000 -0.597 0.000 0.814 84 A HN 0.394 nan 8.150 nan 0.000 0.446 85 T N -0.394 114.035 114.554 -0.209 0.000 2.708 85 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 85 T C 1.898 176.522 174.700 -0.127 0.000 1.037 85 T CA 1.647 63.676 62.100 -0.118 0.000 1.146 85 T CB -0.406 68.396 68.868 -0.109 0.000 0.865 85 T HN 0.173 nan 8.240 nan 0.000 0.435 86 V N 1.791 121.545 119.914 -0.267 0.000 2.307 86 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 86 V C 2.617 178.626 176.094 -0.142 0.000 1.045 86 V CA 1.328 63.487 62.300 -0.235 0.000 1.024 86 V CB -0.573 31.036 31.823 -0.358 0.000 0.651 86 V HN 0.417 nan 8.190 nan 0.000 0.449 87 M N -0.954 118.558 119.600 -0.147 0.000 2.106 87 M HA -0.228 4.252 4.480 -0.000 0.000 0.259 87 M C 2.219 178.485 176.300 -0.057 0.000 1.068 87 M CA 1.963 57.199 55.300 -0.107 0.000 1.100 87 M CB -1.346 31.174 32.600 -0.132 0.000 1.351 87 M HN 0.493 nan 8.290 nan 0.000 0.404 88 Y N 0.888 121.110 120.300 -0.130 0.000 2.242 88 Y HA -0.215 4.335 4.550 -0.000 0.000 0.291 88 Y C 2.530 178.384 175.900 -0.077 0.000 1.137 88 Y CA 1.621 59.665 58.100 -0.092 0.000 1.181 88 Y CB -0.037 38.377 38.460 -0.076 0.000 0.989 88 Y HN 0.322 nan 8.280 nan 0.000 0.527 89 Q N -0.440 119.309 119.800 -0.085 0.000 2.084 89 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 89 Q C 2.258 178.159 176.000 -0.164 0.000 0.978 89 Q CA 1.170 56.896 55.803 -0.128 0.000 0.844 89 Q CB -0.065 28.639 28.738 -0.056 0.000 0.898 89 Q HN 0.322 nan 8.270 nan 0.000 0.426 90 R N 1.036 121.455 120.500 -0.136 0.000 2.092 90 R HA -0.069 4.271 4.340 -0.000 0.000 0.231 90 R C 0.982 177.193 176.300 -0.147 0.000 1.119 90 R CA 0.749 56.779 56.100 -0.118 0.000 0.970 90 R CB -0.493 29.753 30.300 -0.090 0.000 0.864 90 R HN 0.180 nan 8.270 nan 0.000 0.440 91 R N 1.562 121.940 120.500 -0.203 0.000 2.605 91 R HA 0.059 4.399 4.340 -0.000 0.000 0.271 91 R C 0.183 176.331 176.300 -0.253 0.000 1.418 91 R CA 0.375 56.344 56.100 -0.217 0.000 1.102 91 R CB -0.099 30.063 30.300 -0.230 0.000 1.131 91 R HN -0.152 nan 8.270 nan 0.000 0.554 92 M N 2.453 122.009 119.600 -0.074 0.000 2.723 92 M HA 0.160 4.640 4.480 -0.000 0.000 0.270 92 M C -0.304 175.985 176.300 -0.017 0.000 1.282 92 M CA 0.133 55.406 55.300 -0.045 0.000 0.995 92 M CB -0.992 31.591 32.600 -0.027 0.000 1.430 92 M HN 0.790 nan 8.290 nan 0.000 0.477 93 N N 1.653 120.337 118.700 -0.028 0.000 2.716 93 N HA 0.205 4.945 4.740 -0.000 0.000 0.245 93 N C -2.957 172.547 175.510 -0.010 0.000 1.495 93 N CA -0.914 52.137 53.050 0.002 0.000 0.759 93 N CB 2.068 40.547 38.487 -0.013 0.000 1.261 93 N HN -0.024 nan 8.380 nan 0.000 0.515 94 P HA 0.127 nan 4.420 nan 0.000 0.274 94 P C -0.516 176.806 177.300 0.036 0.000 1.246 94 P CA -0.326 62.749 63.100 -0.041 0.000 0.795 94 P CB 1.654 33.256 31.700 -0.163 0.000 1.006 95 L N 1.779 122.998 121.223 -0.007 0.000 2.259 95 L HA 0.246 4.586 4.340 -0.000 0.000 0.288 95 L C 0.902 177.815 176.870 0.071 0.000 1.051 95 L CA -0.549 54.318 54.840 0.046 0.000 0.824 95 L CB 0.250 42.317 42.059 0.013 0.000 1.206 95 L HN 0.475 nan 8.230 nan 0.000 0.429 96 W N 5.550 126.840 121.300 -0.017 0.000 1.282 96 W HA 0.032 4.692 4.660 -0.000 0.000 0.527 96 W C -0.439 176.084 176.519 0.006 0.000 0.616 96 W CA 0.142 57.485 57.345 -0.003 0.000 2.357 96 W CB -0.262 29.200 29.460 0.003 0.000 1.453 96 W HN 0.652 nan 8.180 nan 0.000 0.188 97 N N 0.933 119.660 118.700 0.044 0.000 2.571 97 N HA 0.684 5.424 4.740 -0.000 0.000 0.273 97 N C -1.351 174.125 175.510 -0.057 0.000 1.340 97 N CA -0.814 52.260 53.050 0.040 0.000 0.789 97 N CB 1.555 40.063 38.487 0.035 0.000 1.514 97 N HN -0.021 nan 8.380 nan 0.000 0.499 98 A N 0.842 123.635 122.820 -0.044 0.000 2.357 98 A HA 0.703 5.023 4.320 -0.000 0.000 0.295 98 A C -1.114 176.373 177.584 -0.161 0.000 1.121 98 A CA -0.419 51.528 52.037 -0.151 0.000 0.742 98 A CB 0.060 19.087 19.000 0.045 0.000 1.181 98 A HN 0.596 nan 8.150 nan 0.000 0.454 99 I N 2.228 122.605 120.570 -0.322 0.000 2.603 99 I HA 0.545 4.715 4.170 -0.000 0.000 0.300 99 I C -0.673 175.372 176.117 -0.120 0.000 1.017 99 I CA -0.687 60.520 61.300 -0.155 0.000 1.098 99 I CB 2.140 40.072 38.000 -0.114 0.000 1.279 99 I HN 0.493 nan 8.210 nan 0.000 0.437 100 I N 5.300 125.903 120.570 0.055 0.000 2.478 100 I HA 0.312 4.482 4.170 -0.000 0.000 0.287 100 I C -0.832 175.400 176.117 0.192 0.000 1.042 100 I CA -0.749 60.640 61.300 0.148 0.000 1.067 100 I CB 2.140 40.241 38.000 0.169 0.000 1.233 100 I HN 0.153 nan 8.210 nan 0.000 0.431 101 V N 5.806 125.892 119.914 0.287 0.000 2.350 101 V HA 0.655 4.775 4.120 -0.000 0.000 0.276 101 V C 0.313 176.603 176.094 0.328 0.000 1.028 101 V CA -0.327 62.173 62.300 0.335 0.000 0.860 101 V CB 1.276 33.416 31.823 0.529 0.000 0.990 101 V HN 0.795 nan 8.190 nan 0.000 0.453 102 A N 4.098 127.061 122.820 0.238 0.000 2.331 102 A HA 1.013 5.333 4.320 -0.000 0.000 0.320 102 A C 0.192 177.884 177.584 0.180 0.000 1.138 102 A CA 0.143 52.305 52.037 0.208 0.000 0.790 102 A CB 1.661 20.748 19.000 0.146 0.000 1.206 102 A HN 1.225 nan 8.150 nan 0.000 0.470 103 G N -0.587 108.324 108.800 0.185 0.000 2.428 103 G HA2 0.545 4.505 3.960 -0.000 0.000 0.304 103 G HA3 0.545 4.505 3.960 -0.000 0.000 0.304 103 G C -1.873 173.078 174.900 0.085 0.000 1.303 103 G CA -0.217 44.946 45.100 0.104 0.000 0.825 103 G HN 1.203 nan 8.290 nan 0.000 0.484 104 V N 1.295 121.224 119.914 0.025 0.000 2.487 104 V HA 0.366 4.486 4.120 -0.000 0.000 0.298 104 V C 0.678 176.752 176.094 -0.033 0.000 1.028 104 V CA -0.665 61.636 62.300 0.001 0.000 0.860 104 V CB 1.494 33.306 31.823 -0.018 0.000 0.991 104 V HN 0.753 nan 8.190 nan 0.000 0.427 105 Q N 3.561 123.344 119.800 -0.028 0.000 1.941 105 Q HA -0.070 4.270 4.340 -0.000 0.000 0.201 105 Q C 2.191 178.152 176.000 -0.065 0.000 0.982 105 Q CA 1.922 57.680 55.803 -0.076 0.000 0.839 105 Q CB -0.508 28.204 28.738 -0.045 0.000 0.904 105 Q HN 0.998 nan 8.270 nan 0.000 0.427 106 G N 1.441 110.228 108.800 -0.022 0.000 2.498 106 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.219 106 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.219 106 G C 0.088 174.969 174.900 -0.031 0.000 1.119 106 G CA 0.263 45.348 45.100 -0.025 0.000 0.766 106 G HN 0.233 nan 8.290 nan 0.000 0.552 107 D N 0.667 121.054 120.400 -0.021 0.000 2.472 107 D HA 0.273 4.913 4.640 -0.000 0.000 0.237 107 D C 0.502 176.795 176.300 -0.011 0.000 1.141 107 D CA 0.338 54.327 54.000 -0.018 0.000 0.875 107 D CB 0.661 41.462 40.800 0.001 0.000 1.192 107 D HN 0.187 nan 8.370 nan 0.000 0.450 108 Q N 0.709 120.487 119.800 -0.037 0.000 2.293 108 Q HA 0.446 4.786 4.340 -0.000 0.000 0.251 108 Q C -0.762 175.252 176.000 0.023 0.000 0.930 108 Q CA -0.168 55.613 55.803 -0.037 0.000 0.893 108 Q CB 0.837 29.510 28.738 -0.108 0.000 1.215 108 Q HN 0.399 nan 8.270 nan 0.000 0.425 109 F N 2.810 122.708 119.950 -0.087 0.000 2.477 109 F HA 0.605 5.132 4.527 -0.000 0.000 0.335 109 F C -1.731 174.022 175.800 -0.080 0.000 1.130 109 F CA -1.149 56.796 58.000 -0.092 0.000 0.948 109 F CB 1.004 39.948 39.000 -0.093 0.000 1.154 109 F HN 0.432 nan 8.300 nan 0.000 0.439 110 L N 7.233 128.067 121.223 -0.649 0.000 2.555 110 L HA 0.565 4.905 4.340 -0.000 0.000 0.264 110 L C -1.306 175.218 176.870 -0.577 0.000 0.972 110 L CA -0.186 54.429 54.840 -0.375 0.000 0.876 110 L CB 1.321 43.281 42.059 -0.166 0.000 1.216 110 L HN 0.774 nan 8.230 nan 0.000 0.415 111 R N 2.676 122.877 120.500 -0.499 0.000 2.774 111 R HA 0.553 4.893 4.340 -0.000 0.000 0.272 111 R C -1.999 174.272 176.300 -0.048 0.000 1.000 111 R CA -0.723 55.078 56.100 -0.498 0.000 0.906 111 R CB 2.061 31.628 30.300 -1.221 0.000 1.227 111 R HN 0.561 nan 8.270 nan 0.000 0.468 112 Y N 1.941 122.146 120.300 -0.158 0.000 2.485 112 Y HA 0.710 5.260 4.550 -0.000 0.000 0.345 112 Y C -1.630 174.263 175.900 -0.010 0.000 0.998 112 Y CA -0.667 57.368 58.100 -0.108 0.000 1.059 112 Y CB 2.024 40.204 38.460 -0.467 0.000 1.234 112 Y HN 0.337 nan 8.280 nan 0.000 0.461 113 V N 6.008 125.572 119.914 -0.584 0.000 2.969 113 V HA 0.499 4.619 4.120 -0.000 0.000 0.304 113 V C -1.823 173.850 176.094 -0.701 0.000 1.192 113 V CA -0.423 61.607 62.300 -0.449 0.000 0.962 113 V CB 1.902 33.550 31.823 -0.293 0.000 1.045 113 V HN 1.062 nan 8.190 nan 0.000 0.428 114 N N 4.289 122.743 118.700 -0.409 0.000 3.091 114 N HA 0.419 5.159 4.740 -0.000 0.000 0.329 114 N C 0.869 176.275 175.510 -0.174 0.000 1.430 114 N CA -0.313 52.562 53.050 -0.291 0.000 0.755 114 N CB 0.717 39.126 38.487 -0.130 0.000 1.626 114 N HN 0.738 nan 8.380 nan 0.000 0.614 115 L N -2.274 118.834 121.223 -0.192 0.000 2.349 115 L HA 0.106 4.446 4.340 -0.000 0.000 0.220 115 L C 0.796 177.553 176.870 -0.189 0.000 1.130 115 L CA 1.374 56.075 54.840 -0.233 0.000 0.791 115 L CB -0.506 41.292 42.059 -0.435 0.000 0.918 115 L HN 0.426 nan 8.230 nan 0.000 0.444 116 L N 0.371 121.524 121.223 -0.116 0.000 2.529 116 L HA 0.290 4.630 4.340 -0.000 0.000 0.223 116 L C 1.707 178.620 176.870 0.072 0.000 1.113 116 L CA 0.609 55.421 54.840 -0.047 0.000 0.861 116 L CB -0.119 41.937 42.059 -0.006 0.000 1.012 116 L HN 0.608 nan 8.230 nan 0.000 0.461 117 G N -0.130 108.706 108.800 0.061 0.000 2.175 117 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 117 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 117 G C 0.354 175.317 174.900 0.104 0.000 0.982 117 G CA 0.036 45.228 45.100 0.152 0.000 0.641 117 G HN 0.065 nan 8.290 nan 0.000 0.527 118 V N 2.140 122.122 119.914 0.114 0.000 2.673 118 V HA 0.502 4.622 4.120 -0.000 0.000 0.303 118 V C 1.050 177.229 176.094 0.141 0.000 1.046 118 V CA 1.207 63.601 62.300 0.156 0.000 1.126 118 V CB 1.108 33.072 31.823 0.235 0.000 0.934 118 V HN 1.051 nan 8.190 nan 0.000 0.487 119 T N 2.655 117.306 114.554 0.162 0.000 2.903 119 T HA 0.843 5.193 4.350 -0.000 0.000 0.299 119 T C -1.103 173.693 174.700 0.160 0.000 1.093 119 T CA -0.700 61.480 62.100 0.133 0.000 1.002 119 T CB 2.150 71.188 68.868 0.283 0.000 1.127 119 T HN 0.903 nan 8.240 nan 0.000 0.488 120 Y N -1.993 118.418 120.300 0.184 0.000 2.732 120 Y HA 0.772 5.322 4.550 -0.000 0.000 0.342 120 Y C -1.110 174.758 175.900 -0.054 0.000 1.203 120 Y CA -1.290 56.824 58.100 0.024 0.000 1.092 120 Y CB 0.599 39.045 38.460 -0.023 0.000 1.345 120 Y HN 0.767 nan 8.280 nan 0.000 0.458 121 S N 0.770 116.540 115.700 0.117 0.000 2.568 121 S HA 0.877 5.347 4.470 -0.000 0.000 0.293 121 S C -1.208 173.390 174.600 -0.004 0.000 1.089 121 S CA -0.555 57.625 58.200 -0.034 0.000 0.945 121 S CB 1.909 64.989 63.200 -0.200 0.000 1.077 121 S HN 0.908 nan 8.310 nan 0.000 0.485 122 S N 0.561 116.239 115.700 -0.037 0.000 2.578 122 S HA 0.474 4.944 4.470 -0.000 0.000 0.272 122 S C -2.598 171.974 174.600 -0.047 0.000 1.145 122 S CA -0.984 57.191 58.200 -0.041 0.000 0.835 122 S CB 1.023 64.203 63.200 -0.033 0.000 1.104 122 S HN 0.307 nan 8.310 nan 0.000 0.458 123 P HA 0.015 nan 4.420 nan 0.000 0.220 123 P C 0.298 177.591 177.300 -0.013 0.000 1.144 123 P CA 1.360 64.440 63.100 -0.032 0.000 0.800 123 P CB -0.020 31.666 31.700 -0.024 0.000 0.772 124 T N -3.300 111.248 114.554 -0.010 0.000 2.900 124 T HA 0.691 5.041 4.350 -0.000 0.000 0.295 124 T C -1.065 173.643 174.700 0.013 0.000 1.044 124 T CA -0.859 61.245 62.100 0.007 0.000 0.995 124 T CB 1.380 70.251 68.868 0.005 0.000 1.072 124 T HN -0.215 nan 8.240 nan 0.000 0.473 125 L N 1.213 122.458 121.223 0.037 0.000 2.472 125 L HA 0.853 5.193 4.340 -0.000 0.000 0.260 125 L C -0.674 176.244 176.870 0.079 0.000 0.963 125 L CA -1.153 53.727 54.840 0.067 0.000 0.829 125 L CB 2.191 44.317 42.059 0.112 0.000 1.348 125 L HN 1.146 nan 8.230 nan 0.000 0.408 126 A N 0.824 123.687 122.820 0.072 0.000 2.594 126 A HA 0.864 5.184 4.320 -0.000 0.000 0.295 126 A C -0.674 176.971 177.584 0.102 0.000 1.071 126 A CA -0.434 51.653 52.037 0.084 0.000 0.685 126 A CB 2.136 21.162 19.000 0.043 0.000 1.285 126 A HN 0.629 nan 8.150 nan 0.000 0.405 127 T N -0.985 113.660 114.554 0.151 0.000 2.940 127 T HA 0.746 5.096 4.350 -0.000 0.000 0.288 127 T C 0.981 175.753 174.700 0.121 0.000 1.033 127 T CA 0.605 62.819 62.100 0.189 0.000 1.033 127 T CB 1.159 70.185 68.868 0.265 0.000 1.079 127 T HN 2.676 nan 8.240 nan 0.000 0.496 128 G N 1.560 110.416 108.800 0.093 0.000 2.634 128 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.309 128 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.309 128 G C 0.496 175.421 174.900 0.042 0.000 1.265 128 G CA 0.765 45.905 45.100 0.065 0.000 0.998 128 G HN 0.764 nan 8.290 nan 0.000 0.551 129 F N 2.404 122.440 119.950 0.144 0.000 2.154 129 F HA -0.019 4.508 4.527 -0.000 0.000 0.301 129 F C 3.006 178.875 175.800 0.115 0.000 1.087 129 F CA 2.599 60.708 58.000 0.182 0.000 1.274 129 F CB -0.781 38.302 39.000 0.138 0.000 1.009 129 F HN 0.527 nan 8.300 nan 0.000 0.485 130 G N -1.018 107.935 108.800 0.256 0.000 2.448 130 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.219 130 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.219 130 G C 1.846 176.776 174.900 0.050 0.000 1.127 130 G CA 0.706 45.891 45.100 0.142 0.000 0.766 130 G HN 0.495 nan 8.290 nan 0.000 0.552 131 A N 0.300 123.083 122.820 -0.061 0.000 2.019 131 A HA 0.001 4.321 4.320 -0.000 0.000 0.219 131 A C 2.021 179.458 177.584 -0.245 0.000 1.164 131 A CA 1.784 53.691 52.037 -0.217 0.000 0.644 131 A CB -0.449 18.318 19.000 -0.388 0.000 0.805 131 A HN 0.556 nan 8.150 nan 0.000 0.449 132 H N -1.942 117.161 119.070 0.054 0.000 2.486 132 H HA 0.266 4.822 4.556 -0.000 0.000 0.287 132 H C 1.975 177.353 175.328 0.082 0.000 1.010 132 H CA 1.228 57.309 56.048 0.056 0.000 1.324 132 H CB 0.113 29.911 29.762 0.060 0.000 1.446 132 H HN 0.392 nan 8.280 nan 0.000 0.537 133 M N -0.664 119.072 119.600 0.226 0.000 2.730 133 M HA 0.267 4.747 4.480 -0.000 0.000 0.258 133 M C 2.280 178.633 176.300 0.089 0.000 1.279 133 M CA 0.638 56.031 55.300 0.155 0.000 1.183 133 M CB 0.456 33.159 32.600 0.172 0.000 1.291 133 M HN 0.275 nan 8.290 nan 0.000 0.518 134 A N 1.250 124.115 122.820 0.076 0.000 1.854 134 A HA -0.096 4.224 4.320 -0.000 0.000 0.214 134 A C 1.851 179.450 177.584 0.025 0.000 1.192 134 A CA 1.457 53.518 52.037 0.040 0.000 0.611 134 A CB -0.734 18.287 19.000 0.035 0.000 0.832 134 A HN 0.390 nan 8.150 nan 0.000 0.442 135 N N 0.321 119.031 118.700 0.016 0.000 2.060 135 N HA -0.139 4.601 4.740 -0.000 0.000 0.195 135 N C -0.714 174.798 175.510 0.003 0.000 1.028 135 N CA 2.059 55.108 53.050 -0.002 0.000 0.861 135 N CB -1.672 36.798 38.487 -0.029 0.000 1.029 135 N HN 0.301 nan 8.380 nan 0.000 0.428 136 P HA -0.087 nan 4.420 nan 0.000 0.215 136 P C 1.713 179.019 177.300 0.011 0.000 1.153 136 P CA 0.918 64.026 63.100 0.013 0.000 0.853 136 P CB 0.012 31.729 31.700 0.028 0.000 0.788 137 L N -1.503 119.730 121.223 0.016 0.000 1.988 137 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 137 L C 2.476 179.351 176.870 0.008 0.000 1.071 137 L CA 1.383 56.230 54.840 0.012 0.000 0.744 137 L CB -1.182 40.885 42.059 0.014 0.000 0.893 137 L HN -0.073 nan 8.230 nan 0.000 0.433 138 L N -0.486 120.742 121.223 0.008 0.000 2.127 138 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 138 L C 2.679 179.553 176.870 0.007 0.000 1.089 138 L CA 1.230 56.075 54.840 0.009 0.000 0.757 138 L CB -0.596 41.470 42.059 0.012 0.000 0.899 138 L HN 0.251 nan 8.230 nan 0.000 0.434 139 R N 0.252 120.753 120.500 0.001 0.000 2.235 139 R HA -0.093 4.247 4.340 -0.000 0.000 0.213 139 R C 1.985 178.283 176.300 -0.002 0.000 1.059 139 R CA 0.678 56.776 56.100 -0.004 0.000 0.997 139 R CB -0.054 30.239 30.300 -0.011 0.000 0.884 139 R HN 0.327 nan 8.270 nan 0.000 0.462 140 K N 0.072 120.472 120.400 0.000 0.000 2.504 140 K HA 0.031 4.351 4.320 -0.000 0.000 0.195 140 K C 0.374 176.975 176.600 0.002 0.000 1.036 140 K CA 0.330 56.617 56.287 -0.000 0.000 0.984 140 K CB 0.402 32.902 32.500 0.000 0.000 0.788 140 K HN -0.053 nan 8.250 nan 0.000 0.488 145 K N 0.787 121.204 120.400 0.028 0.000 2.426 145 K HA 0.200 4.520 4.320 -0.000 0.000 0.193 145 K C 0.160 176.784 176.600 0.040 0.000 1.028 145 K CA 0.696 57.000 56.287 0.028 0.000 1.047 145 K CB 0.341 32.852 32.500 0.018 0.000 0.821 145 K HN 0.179 nan 8.250 nan 0.000 0.513 146 T N 1.835 116.425 114.554 0.060 0.000 2.837 146 T HA 0.160 4.510 4.350 -0.000 0.000 0.285 146 T C 0.141 174.909 174.700 0.113 0.000 0.984 146 T CA -0.603 61.543 62.100 0.076 0.000 1.049 146 T CB 1.571 70.495 68.868 0.094 0.000 0.947 146 T HN 0.201 nan 8.240 nan 0.000 0.472 147 T N -0.842 113.747 114.554 0.058 0.000 2.925 147 T HA 0.391 4.741 4.350 -0.000 0.000 0.285 147 T C 1.623 176.248 174.700 -0.125 0.000 1.021 147 T CA -0.930 61.187 62.100 0.028 0.000 1.042 147 T CB 0.978 69.847 68.868 0.002 0.000 1.037 147 T HN 0.210 nan 8.240 nan 0.000 0.481 148 V N 1.502 121.224 119.914 -0.320 0.000 2.370 148 V HA -0.237 3.883 4.120 -0.000 0.000 0.252 148 V C 2.722 178.622 176.094 -0.324 0.000 1.068 148 V CA 1.845 63.744 62.300 -0.670 0.000 1.061 148 V CB -1.532 29.942 31.823 -0.581 0.000 0.656 148 V HN 0.813 nan 8.190 nan 0.000 0.455 149 Q N 0.398 120.093 119.800 -0.174 0.000 1.993 149 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 149 Q C 2.346 178.296 176.000 -0.084 0.000 0.984 149 Q CA 2.063 57.804 55.803 -0.103 0.000 0.837 149 Q CB -0.966 27.736 28.738 -0.060 0.000 0.902 149 Q HN 0.520 nan 8.270 nan 0.000 0.423 150 V N 0.998 120.872 119.914 -0.066 0.000 2.255 150 V HA -0.340 3.780 4.120 -0.000 0.000 0.247 150 V C 2.177 178.244 176.094 -0.045 0.000 1.051 150 V CA 1.956 64.233 62.300 -0.039 0.000 1.018 150 V CB -1.341 30.472 31.823 -0.017 0.000 0.641 150 V HN 0.472 nan 8.190 nan 0.000 0.445 151 A N -0.273 122.504 122.820 -0.071 0.000 1.851 151 A HA -0.329 3.991 4.320 -0.000 0.000 0.216 151 A C 2.305 179.850 177.584 -0.064 0.000 1.195 151 A CA 2.252 54.254 52.037 -0.059 0.000 0.622 151 A CB -0.750 18.198 19.000 -0.087 0.000 0.831 151 A HN 0.637 nan 8.150 nan 0.000 0.444 152 E N -0.450 119.681 120.200 -0.115 0.000 2.160 152 E HA -0.269 4.081 4.350 -0.000 0.000 0.195 152 E C 1.971 178.554 176.600 -0.028 0.000 0.991 152 E CA 1.424 57.782 56.400 -0.069 0.000 0.810 152 E CB -0.135 29.511 29.700 -0.090 0.000 0.742 152 E HN 0.773 nan 8.360 nan 0.000 0.466 153 E N -0.231 119.950 120.200 -0.033 0.000 2.051 153 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 153 E C 1.943 178.538 176.600 -0.009 0.000 0.991 153 E CA 1.052 57.443 56.400 -0.014 0.000 0.799 153 E CB -0.156 29.535 29.700 -0.016 0.000 0.748 153 E HN 0.353 nan 8.360 nan 0.000 0.449 154 A N 1.349 124.162 122.820 -0.011 0.000 1.877 154 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 154 A C 2.168 179.744 177.584 -0.013 0.000 1.186 154 A CA 1.233 53.266 52.037 -0.007 0.000 0.620 154 A CB -0.564 18.435 19.000 -0.001 0.000 0.822 154 A HN 0.327 nan 8.150 nan 0.000 0.443 155 I N 0.103 120.666 120.570 -0.011 0.000 2.163 155 I HA -0.197 3.973 4.170 -0.000 0.000 0.243 155 I C 2.506 178.589 176.117 -0.056 0.000 1.085 155 I CA 1.381 62.669 61.300 -0.020 0.000 1.347 155 I CB -1.093 36.911 38.000 0.007 0.000 1.044 155 I HN 0.159 nan 8.210 nan 0.000 0.408 156 V N 1.159 121.063 119.914 -0.017 0.000 2.515 156 V HA -0.239 3.881 4.120 -0.000 0.000 0.250 156 V C 2.293 178.348 176.094 -0.065 0.000 1.058 156 V CA 1.843 64.135 62.300 -0.014 0.000 1.064 156 V CB -0.921 30.953 31.823 0.084 0.000 0.675 156 V HN 0.533 nan 8.190 nan 0.000 0.461 157 N N 0.608 119.283 118.700 -0.041 0.000 2.250 157 N HA -0.118 4.622 4.740 -0.000 0.000 0.181 157 N C 1.894 177.367 175.510 -0.063 0.000 1.017 157 N CA 1.310 54.337 53.050 -0.038 0.000 0.866 157 N CB 0.090 38.572 38.487 -0.009 0.000 0.985 157 N HN 0.436 nan 8.380 nan 0.000 0.429 158 A N 1.533 124.314 122.820 -0.066 0.000 1.902 158 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 158 A C 2.244 179.757 177.584 -0.119 0.000 1.181 158 A CA 1.075 53.075 52.037 -0.062 0.000 0.623 158 A CB -0.384 18.590 19.000 -0.044 0.000 0.818 158 A HN 0.278 nan 8.150 nan 0.000 0.443 159 M N -0.742 118.723 119.600 -0.225 0.000 2.159 159 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 159 M C 2.188 178.327 176.300 -0.269 0.000 1.063 159 M CA 1.788 56.870 55.300 -0.364 0.000 1.110 159 M CB -1.242 30.855 32.600 -0.838 0.000 1.374 159 M HN 0.608 nan 8.290 nan 0.000 0.411 160 R N 0.230 120.589 120.500 -0.235 0.000 2.081 160 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 160 R C 2.037 178.116 176.300 -0.370 0.000 1.131 160 R CA 1.435 57.367 56.100 -0.281 0.000 0.960 160 R CB -0.142 30.009 30.300 -0.248 0.000 0.856 160 R HN 0.197 nan 8.270 nan 0.000 0.436 161 V N 1.677 121.494 119.914 -0.162 0.000 2.332 161 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 161 V C 2.394 178.490 176.094 0.003 0.000 1.055 161 V CA 1.782 64.092 62.300 0.016 0.000 1.038 161 V CB -0.444 31.420 31.823 0.068 0.000 0.651 161 V HN 0.354 nan 8.190 nan 0.000 0.450 162 L N -1.367 119.834 121.223 -0.037 0.000 2.131 162 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 162 L C 2.485 179.342 176.870 -0.021 0.000 1.092 162 L CA 1.727 56.543 54.840 -0.040 0.000 0.759 162 L CB -0.695 41.348 42.059 -0.026 0.000 0.903 162 L HN 0.385 nan 8.230 nan 0.000 0.435 163 Y N -0.617 119.587 120.300 -0.159 0.000 2.373 163 Y HA -0.224 4.326 4.550 -0.000 0.000 0.293 163 Y C 2.286 178.187 175.900 0.001 0.000 1.129 163 Y CA 1.020 59.056 58.100 -0.107 0.000 1.226 163 Y CB -0.173 38.197 38.460 -0.149 0.000 1.000 163 Y HN 0.050 nan 8.280 nan 0.000 0.549 164 Y N -0.035 120.242 120.300 -0.037 0.000 2.184 164 Y HA -0.088 4.462 4.550 -0.000 0.000 0.290 164 Y C 2.159 177.976 175.900 -0.138 0.000 1.129 164 Y CA 1.419 59.456 58.100 -0.105 0.000 1.144 164 Y CB -0.223 38.170 38.460 -0.112 0.000 0.995 164 Y HN -0.025 nan 8.280 nan 0.000 0.513 165 R N -0.581 119.926 120.500 0.011 0.000 2.335 165 R HA 0.108 4.448 4.340 -0.000 0.000 0.210 165 R C -0.324 175.765 176.300 -0.351 0.000 0.892 165 R CA 0.179 56.207 56.100 -0.121 0.000 1.048 165 R CB -0.346 29.902 30.300 -0.085 0.000 1.067 165 R HN 0.158 nan 8.270 nan 0.000 0.524 166 D N 1.055 121.196 120.400 -0.431 0.000 2.347 166 D HA 0.243 4.883 4.640 -0.000 0.000 0.235 166 D C 0.415 176.557 176.300 -0.264 0.000 1.149 166 D CA -0.250 53.368 54.000 -0.637 0.000 0.850 166 D CB 1.471 41.952 40.800 -0.531 0.000 1.061 166 D HN 0.092 nan 8.370 nan 0.000 0.487 167 A N 4.916 127.629 122.820 -0.178 0.000 2.261 167 A HA 0.012 4.332 4.320 -0.000 0.000 0.208 167 A C 1.190 178.780 177.584 0.011 0.000 1.223 167 A CA 0.296 52.301 52.037 -0.053 0.000 0.833 167 A CB -0.012 18.983 19.000 -0.008 0.000 0.830 167 A HN 0.398 nan 8.150 nan 0.000 0.483 168 R N 0.138 120.658 120.500 0.033 0.000 2.629 168 R HA 0.155 4.495 4.340 -0.000 0.000 0.408 168 R C -0.143 176.221 176.300 0.106 0.000 1.057 168 R CA 0.516 56.671 56.100 0.091 0.000 1.119 168 R CB -0.152 30.233 30.300 0.142 0.000 1.403 168 R HN 0.532 nan 8.270 nan 0.000 0.576 169 S N -1.124 114.633 115.700 0.094 0.000 2.681 169 S HA 0.625 5.095 4.470 -0.000 0.000 0.299 169 S C 0.031 174.781 174.600 0.250 0.000 1.113 169 S CA -0.554 57.738 58.200 0.154 0.000 1.013 169 S CB 2.648 65.934 63.200 0.144 0.000 1.076 169 S HN 0.015 nan 8.310 nan 0.000 0.534 170 S N -0.608 115.234 115.700 0.237 0.000 2.607 170 S HA 0.475 4.945 4.470 -0.000 0.000 0.303 170 S C 0.704 175.319 174.600 0.024 0.000 1.086 170 S CA -0.906 57.417 58.200 0.204 0.000 0.995 170 S CB 1.633 64.915 63.200 0.137 0.000 1.084 170 S HN 0.848 nan 8.310 nan 0.000 0.507 171 R N 1.296 121.650 120.500 -0.244 0.000 2.200 171 R HA 0.162 4.502 4.340 -0.000 0.000 0.208 171 R C -0.458 175.783 176.300 -0.097 0.000 1.033 171 R CA 0.528 56.267 56.100 -0.603 0.000 1.000 171 R CB -0.144 29.704 30.300 -0.752 0.000 0.906 171 R HN 0.625 nan 8.270 nan 0.000 0.462 172 N N 0.271 118.978 118.700 0.011 0.000 2.479 172 N HA 0.259 4.999 4.740 -0.000 0.000 0.285 172 N C -0.962 174.673 175.510 0.209 0.000 1.075 172 N CA -0.315 52.776 53.050 0.069 0.000 0.967 172 N CB 1.054 39.549 38.487 0.014 0.000 1.137 172 N HN 0.094 nan 8.380 nan 0.000 0.472 173 F N -2.038 117.884 119.950 -0.047 0.000 2.754 173 F HA 0.774 5.301 4.527 -0.000 0.000 0.320 173 F C -0.855 174.917 175.800 -0.047 0.000 1.156 173 F CA -1.117 56.864 58.000 -0.031 0.000 0.950 173 F CB 1.135 40.112 39.000 -0.038 0.000 1.388 173 F HN 0.170 nan 8.300 nan 0.000 0.485 174 S N 1.324 117.084 115.700 0.099 0.000 2.536 174 S HA 0.784 5.254 4.470 -0.000 0.000 0.298 174 S C -1.451 173.104 174.600 -0.075 0.000 1.083 174 S CA -0.714 57.401 58.200 -0.143 0.000 0.995 174 S CB 1.830 64.965 63.200 -0.109 0.000 1.058 174 S HN 0.801 nan 8.310 nan 0.000 0.488 175 L N 2.012 123.061 121.223 -0.290 0.000 2.401 175 L HA 0.912 5.252 4.340 -0.000 0.000 0.266 175 L C -1.223 175.434 176.870 -0.356 0.000 0.991 175 L CA -0.454 54.290 54.840 -0.159 0.000 0.818 175 L CB 1.623 43.680 42.059 -0.003 0.000 1.321 175 L HN 0.794 nan 8.230 nan 0.000 0.413 176 A N 5.299 127.998 122.820 -0.201 0.000 2.449 176 A HA 0.816 5.136 4.320 -0.000 0.000 0.302 176 A C -1.356 176.238 177.584 0.017 0.000 1.048 176 A CA -0.490 51.467 52.037 -0.135 0.000 0.708 176 A CB 1.368 20.333 19.000 -0.058 0.000 1.274 176 A HN 0.623 nan 8.150 nan 0.000 0.410 177 I N 2.617 123.221 120.570 0.057 0.000 2.509 177 I HA 0.443 4.613 4.170 -0.000 0.000 0.293 177 I C -0.937 175.266 176.117 0.144 0.000 1.020 177 I CA -0.628 60.744 61.300 0.120 0.000 1.088 177 I CB 1.931 39.985 38.000 0.090 0.000 1.267 177 I HN 0.375 nan 8.210 nan 0.000 0.430 178 I N 4.588 125.261 120.570 0.171 0.000 2.464 178 I HA 0.293 4.463 4.170 -0.000 0.000 0.277 178 I C -0.623 175.560 176.117 0.111 0.000 1.040 178 I CA -0.195 61.177 61.300 0.120 0.000 1.153 178 I CB 1.007 39.061 38.000 0.090 0.000 1.274 178 I HN 0.609 nan 8.210 nan 0.000 0.469 179 D N 5.917 126.391 120.400 0.124 0.000 2.168 179 D HA 0.165 4.805 4.640 -0.000 0.000 0.246 179 D C 1.030 177.357 176.300 0.044 0.000 1.050 179 D CA -0.354 53.714 54.000 0.114 0.000 0.857 179 D CB 2.340 43.254 40.800 0.189 0.000 1.169 179 D HN 0.575 nan 8.370 nan 0.000 0.453 180 K N 2.183 122.585 120.400 0.002 0.000 2.442 180 K HA -0.029 4.291 4.320 -0.000 0.000 0.198 180 K C 0.251 176.859 176.600 0.013 0.000 1.042 180 K CA 0.522 56.806 56.287 -0.004 0.000 0.958 180 K CB 0.216 32.700 32.500 -0.027 0.000 0.766 180 K HN 0.194 nan 8.250 nan 0.000 0.474 184 L N 1.523 122.786 121.223 0.066 0.000 2.275 184 L HA 0.692 5.032 4.340 -0.000 0.000 0.288 184 L C -0.621 176.311 176.870 0.103 0.000 1.046 184 L CA -0.319 54.576 54.840 0.092 0.000 0.805 184 L CB 1.371 43.486 42.059 0.093 0.000 1.193 184 L HN 0.513 nan 8.230 nan 0.000 0.426 185 T N 5.171 119.793 114.554 0.114 0.000 2.786 185 T HA 0.346 4.696 4.350 -0.000 0.000 0.283 185 T C -0.898 173.887 174.700 0.141 0.000 0.992 185 T CA -0.144 62.019 62.100 0.106 0.000 0.954 185 T CB 0.888 69.792 68.868 0.060 0.000 0.934 185 T HN 0.359 nan 8.240 nan 0.000 0.440 186 F N 4.262 124.220 119.950 0.014 0.000 2.382 186 F HA 0.443 4.970 4.527 -0.000 0.000 0.361 186 F C -0.069 175.727 175.800 -0.006 0.000 1.109 186 F CA -1.027 56.980 58.000 0.012 0.000 1.031 186 F CB 0.702 39.709 39.000 0.013 0.000 1.234 186 F HN 0.303 nan 8.300 nan 0.000 0.445 187 K N 6.284 126.530 120.400 -0.256 0.000 2.248 187 K HA 0.370 4.690 4.320 -0.000 0.000 0.281 187 K C -0.485 175.964 176.600 -0.253 0.000 1.054 187 K CA -0.671 55.511 56.287 -0.175 0.000 0.903 187 K CB 1.658 34.049 32.500 -0.182 0.000 1.077 187 K HN 0.544 nan 8.250 nan 0.000 0.474 188 K N 1.569 121.936 120.400 -0.055 0.000 2.185 188 K HA 0.216 4.536 4.320 -0.000 0.000 0.240 188 K C -0.206 176.327 176.600 -0.112 0.000 0.983 188 K CA -0.849 55.422 56.287 -0.026 0.000 0.873 188 K CB 0.942 33.527 32.500 0.142 0.000 1.118 188 K HN 0.520 nan 8.250 nan 0.000 0.441 189 N N 0.118 118.749 118.700 -0.114 0.000 2.735 189 N HA -0.198 4.542 4.740 -0.000 0.000 0.248 189 N C -1.146 174.220 175.510 -0.239 0.000 1.083 189 N CA 0.308 53.277 53.050 -0.135 0.000 0.703 189 N CB -1.223 37.221 38.487 -0.071 0.000 1.005 189 N HN 0.242 nan 8.380 nan 0.000 0.550 190 L N 0.134 121.077 121.223 -0.467 0.000 2.475 190 L HA 0.387 4.727 4.340 -0.000 0.000 0.253 190 L C 0.815 177.406 176.870 -0.466 0.000 1.198 190 L CA 0.604 55.065 54.840 -0.631 0.000 0.814 190 L CB 0.461 41.752 42.059 -1.280 0.000 1.134 190 L HN 0.202 nan 8.230 nan 0.000 0.478 191 Q N -0.432 119.226 119.800 -0.237 0.000 2.340 191 Q HA 0.417 4.757 4.340 -0.000 0.000 0.276 191 Q C -1.500 174.567 176.000 0.113 0.000 1.048 191 Q CA -0.880 54.909 55.803 -0.022 0.000 0.832 191 Q CB 2.721 31.427 28.738 -0.053 0.000 1.373 191 Q HN 0.275 nan 8.270 nan 0.000 0.409 192 V N 3.084 123.043 119.914 0.076 0.000 2.529 192 V HA 0.059 4.179 4.120 -0.000 0.000 0.292 192 V C 0.217 176.322 176.094 0.018 0.000 1.028 192 V CA 0.603 62.913 62.300 0.017 0.000 1.074 192 V CB 0.405 32.123 31.823 -0.175 0.000 0.958 192 V HN 0.616 nan 8.190 nan 0.000 0.481 193 E N 3.253 123.480 120.200 0.046 0.000 2.410 193 E HA 0.427 4.777 4.350 -0.000 0.000 0.269 193 E C -0.171 176.472 176.600 0.073 0.000 0.937 193 E CA -0.997 55.438 56.400 0.059 0.000 0.793 193 E CB 1.240 30.968 29.700 0.046 0.000 1.314 193 E HN 0.646 nan 8.360 nan 0.000 0.447 194 N N 0.368 119.123 118.700 0.092 0.000 2.756 194 N HA -0.167 4.573 4.740 -0.000 0.000 0.248 194 N C -0.528 175.067 175.510 0.142 0.000 1.062 194 N CA 0.729 53.840 53.050 0.102 0.000 0.696 194 N CB -1.179 37.352 38.487 0.073 0.000 0.946 194 N HN 0.445 nan 8.380 nan 0.000 0.548 195 M N 0.491 120.215 119.600 0.207 0.000 2.274 195 M HA 0.218 4.698 4.480 -0.000 0.000 0.344 195 M C 0.698 177.152 176.300 0.258 0.000 1.161 195 M CA 0.109 55.586 55.300 0.296 0.000 1.126 195 M CB 1.283 34.163 32.600 0.466 0.000 1.522 195 M HN -0.154 nan 8.290 nan 0.000 0.461 196 K N 1.687 122.179 120.400 0.153 0.000 2.263 196 K HA 0.214 4.534 4.320 -0.000 0.000 0.272 196 K C -0.747 175.783 176.600 -0.116 0.000 1.033 196 K CA 0.062 56.417 56.287 0.113 0.000 0.884 196 K CB 1.221 33.810 32.500 0.149 0.000 1.107 196 K HN 0.738 nan 8.250 nan 0.000 0.460 197 W N 0.566 121.862 121.300 -0.007 0.000 2.520 197 W HA 0.031 4.691 4.660 -0.000 0.000 0.272 197 W C 1.313 177.549 176.519 -0.473 0.000 0.984 197 W CA -0.239 56.910 57.345 -0.326 0.000 1.314 197 W CB 0.533 29.910 29.460 -0.139 0.000 0.945 197 W HN 0.691 nan 8.180 nan 0.000 0.596 198 D N 1.217 121.627 120.400 0.017 0.000 2.133 198 D HA -0.275 4.365 4.640 -0.000 0.000 0.195 198 D C 1.956 178.234 176.300 -0.037 0.000 0.997 198 D CA 2.346 56.358 54.000 0.019 0.000 0.840 198 D CB -0.226 40.635 40.800 0.101 0.000 0.947 198 D HN 0.165 nan 8.370 nan 0.000 0.452 199 F N -0.264 119.718 119.950 0.054 0.000 2.307 199 F HA 0.014 4.541 4.527 -0.000 0.000 0.301 199 F C 2.036 177.862 175.800 0.044 0.000 1.076 199 F CA 0.650 58.666 58.000 0.026 0.000 1.383 199 F CB -1.154 37.837 39.000 -0.015 0.000 1.055 199 F HN -0.021 nan 8.300 nan 0.000 0.526 200 A N 1.929 124.444 122.820 -0.507 0.000 2.076 200 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 200 A C 2.382 179.936 177.584 -0.050 0.000 1.160 200 A CA 1.770 53.662 52.037 -0.242 0.000 0.653 200 A CB -0.860 18.013 19.000 -0.211 0.000 0.801 200 A HN 0.702 nan 8.150 nan 0.000 0.455 201 K N -0.857 119.526 120.400 -0.029 0.000 2.288 201 K HA -0.084 4.236 4.320 -0.000 0.000 0.201 201 K C 0.304 176.919 176.600 0.026 0.000 1.048 201 K CA 1.361 57.649 56.287 0.002 0.000 0.956 201 K CB -0.151 32.353 32.500 0.006 0.000 0.746 201 K HN 0.236 nan 8.250 nan 0.000 0.461 202 D N 1.235 121.667 120.400 0.054 0.000 2.323 202 D HA 0.068 4.708 4.640 -0.000 0.000 0.209 202 D C 0.389 176.723 176.300 0.057 0.000 0.973 202 D CA 0.417 54.453 54.000 0.059 0.000 0.874 202 D CB 0.050 40.900 40.800 0.083 0.000 0.930 202 D HN 0.245 nan 8.370 nan 0.000 0.521 203 I N 2.899 123.510 120.570 0.068 0.000 2.363 203 I HA 0.051 4.221 4.170 -0.000 0.000 0.292 203 I C 0.500 176.640 176.117 0.038 0.000 1.075 203 I CA -0.171 61.168 61.300 0.066 0.000 1.333 203 I CB 0.232 38.288 38.000 0.095 0.000 1.415 203 I HN -0.232 nan 8.210 nan 0.000 0.502 204 K N 5.255 125.668 120.400 0.021 0.000 2.426 204 K HA 0.825 5.145 4.320 -0.000 0.000 0.251 204 K C 0.030 176.614 176.600 -0.027 0.000 0.941 204 K CA -0.400 55.887 56.287 -0.000 0.000 0.808 204 K CB 1.631 34.123 32.500 -0.013 0.000 1.265 204 K HN 0.678 nan 8.250 nan 0.000 0.432 205 G N 1.705 110.472 108.800 -0.055 0.000 2.692 205 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.248 205 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.248 205 G C -0.354 174.498 174.900 -0.080 0.000 1.340 205 G CA 0.510 45.503 45.100 -0.177 0.000 0.896 205 G HN 1.063 nan 8.290 nan 0.000 0.570 206 Y N -1.820 118.487 120.300 0.012 0.000 2.721 206 Y HA 0.618 5.168 4.550 -0.000 0.000 0.251 206 Y C 1.286 177.191 175.900 0.010 0.000 1.136 206 Y CA 0.051 58.158 58.100 0.012 0.000 1.142 206 Y CB -0.020 38.447 38.460 0.011 0.000 1.212 206 Y HN 1.764 nan 8.280 nan 0.000 0.565 207 G N 0.634 109.426 108.800 -0.013 0.000 4.444 207 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.158 207 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.158 207 G C 0.937 175.814 174.900 -0.039 0.000 1.789 207 G CA 0.268 45.378 45.100 0.017 0.000 0.886 207 G HN 0.384 nan 8.290 nan 0.000 0.284 208 T N -0.774 113.727 114.554 -0.088 0.000 3.014 208 T HA 0.345 4.695 4.350 -0.000 0.000 0.250 208 T C 0.990 175.630 174.700 -0.099 0.000 1.060 208 T CA 0.956 63.012 62.100 -0.073 0.000 1.040 208 T CB 0.492 69.331 68.868 -0.049 0.000 0.971 208 T HN 0.476 nan 8.240 nan 0.000 0.497 209 Q N 1.340 121.040 119.800 -0.167 0.000 2.311 209 Q HA 0.171 4.511 4.340 -0.000 0.000 0.272 209 Q C 0.533 176.477 176.000 -0.093 0.000 1.012 209 Q CA 0.137 55.852 55.803 -0.148 0.000 0.891 209 Q CB 0.704 29.310 28.738 -0.220 0.000 1.201 209 Q HN 0.344 nan 8.270 nan 0.000 0.391 210 K N 3.540 123.901 120.400 -0.064 0.000 2.308 210 K HA 0.162 4.482 4.320 -0.000 0.000 0.197 210 K C 0.704 177.284 176.600 -0.034 0.000 1.049 210 K CA 0.331 56.593 56.287 -0.042 0.000 0.991 210 K CB 0.266 32.748 32.500 -0.031 0.000 0.836 210 K HN 0.651 nan 8.250 nan 0.000 0.500 211 I N 0.000 120.548 120.570 -0.037 0.000 2.984 211 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 211 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 211 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494