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 3nzw_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 0.000 174.756 174.700 0.093 0.000 1.109 -8 T CA 0.000 62.170 62.100 0.116 0.000 1.349 -8 T CB 0.000 68.923 68.868 0.092 0.000 0.612 -7 Q N 1.522 121.403 119.800 0.134 0.000 2.975 -7 Q HA 0.785 5.125 4.340 -0.000 0.000 0.352 -7 Q C -1.743 174.062 176.000 -0.325 0.000 0.817 -7 Q CA -1.322 54.456 55.803 -0.042 0.000 0.830 -7 Q CB 1.671 30.401 28.738 -0.014 0.000 1.346 -7 Q HN 0.630 nan 8.270 nan 0.000 0.505 -6 Q N -0.471 119.037 119.800 -0.486 0.000 2.284 -6 Q HA 0.565 4.905 4.340 -0.000 0.000 0.269 -6 Q C -2.839 172.750 176.000 -0.685 0.000 1.026 -6 Q CA -2.093 53.249 55.803 -0.768 0.000 0.831 -6 Q CB 2.342 30.828 28.738 -0.419 0.000 1.322 -6 Q HN 0.426 nan 8.270 nan 0.000 0.419 -5 P HA 0.059 nan 4.420 nan 0.000 0.268 -5 P C -0.241 176.883 177.300 -0.293 0.000 1.205 -5 P CA -0.174 62.613 63.100 -0.522 0.000 0.771 -5 P CB 1.244 32.627 31.700 -0.529 0.000 0.858 -4 I N 1.775 122.250 120.570 -0.157 0.000 4.049 -4 I HA 0.075 4.245 4.170 -0.000 0.000 0.237 -4 I C 0.807 176.905 176.117 -0.031 0.000 1.076 -4 I CA 0.317 61.540 61.300 -0.128 0.000 1.610 -4 I CB -0.605 37.376 38.000 -0.032 0.000 1.544 -4 I HN 0.032 nan 8.210 nan 0.000 0.458 -3 V N 3.430 123.415 119.914 0.119 0.000 2.461 -3 V HA 0.340 4.460 4.120 -0.000 0.000 0.275 -3 V C 0.187 176.374 176.094 0.155 0.000 1.047 -3 V CA -0.104 62.331 62.300 0.225 0.000 0.955 -3 V CB 0.720 32.748 31.823 0.342 0.000 0.988 -3 V HN 0.632 nan 8.190 nan 0.000 0.471 -2 T N 1.969 116.614 114.554 0.151 0.000 2.916 -2 T HA 0.843 5.193 4.350 -0.000 0.000 0.292 -2 T C 0.013 174.808 174.700 0.159 0.000 1.055 -2 T CA -0.341 61.844 62.100 0.141 0.000 1.009 -2 T CB 2.070 71.008 68.868 0.117 0.000 1.118 -2 T HN 0.828 nan 8.240 nan 0.000 0.497 2 S N 0.196 116.004 115.700 0.180 0.000 2.550 2 S HA 0.383 4.853 4.470 -0.000 0.000 0.285 2 S C -0.458 174.214 174.600 0.120 0.000 1.326 2 S CA -0.180 58.115 58.200 0.158 0.000 1.037 2 S CB 0.287 63.581 63.200 0.157 0.000 0.838 2 S HN 0.618 nan 8.310 nan 0.000 0.519 3 V N 3.660 123.646 119.914 0.119 0.000 2.567 3 V HA 0.451 4.571 4.120 -0.000 0.000 0.298 3 V C -0.175 175.978 176.094 0.099 0.000 1.047 3 V CA -0.627 61.736 62.300 0.105 0.000 0.880 3 V CB 1.156 33.049 31.823 0.118 0.000 1.009 3 V HN 0.793 nan 8.190 nan 0.000 0.429 4 I N 2.794 123.405 120.570 0.068 0.000 2.693 4 I HA 1.050 5.220 4.170 -0.000 0.000 0.303 4 I C -0.150 176.001 176.117 0.058 0.000 1.025 4 I CA -0.424 60.910 61.300 0.057 0.000 1.086 4 I CB 2.500 40.515 38.000 0.026 0.000 1.268 4 I HN 0.663 nan 8.210 nan 0.000 0.440 5 S N 5.026 120.761 115.700 0.059 0.000 2.587 5 S HA 0.822 5.292 4.470 -0.000 0.000 0.269 5 S C -0.799 173.833 174.600 0.053 0.000 1.154 5 S CA -0.879 57.358 58.200 0.062 0.000 0.824 5 S CB 1.879 65.124 63.200 0.075 0.000 1.118 5 S HN 1.126 nan 8.310 nan 0.000 0.462 6 M N -0.216 119.422 119.600 0.064 0.000 2.732 6 M HA 0.650 5.130 4.480 -0.000 0.000 0.272 6 M C -2.279 174.070 176.300 0.082 0.000 1.203 6 M CA -0.907 54.428 55.300 0.058 0.000 0.841 6 M CB 2.019 34.655 32.600 0.061 0.000 1.685 6 M HN 0.780 nan 8.290 nan 0.000 0.492 7 K N 0.729 121.159 120.400 0.049 0.000 2.259 7 K HA 0.759 5.079 4.320 -0.000 0.000 0.252 7 K C -1.647 174.993 176.600 0.067 0.000 0.936 7 K CA -0.696 55.594 56.287 0.005 0.000 0.810 7 K CB 1.631 34.084 32.500 -0.077 0.000 1.143 7 K HN 0.739 nan 8.250 nan 0.000 0.427 8 Y N -1.902 118.398 120.300 -0.001 0.000 2.805 8 Y HA 0.344 4.894 4.550 -0.000 0.000 0.321 8 Y C -0.808 175.091 175.900 -0.001 0.000 1.203 8 Y CA -1.747 56.352 58.100 -0.001 0.000 1.165 8 Y CB -0.287 38.174 38.460 0.002 0.000 1.371 8 Y HN 0.703 nan 8.280 nan 0.000 0.564 9 D N 1.113 121.609 120.400 0.160 0.000 2.433 9 D HA -0.073 4.567 4.640 -0.000 0.000 0.274 9 D C 0.812 177.070 176.300 -0.071 0.000 1.344 9 D CA 0.493 54.520 54.000 0.045 0.000 0.989 9 D CB -0.376 40.489 40.800 0.107 0.000 1.116 9 D HN 0.764 nan 8.370 nan 0.000 0.533 10 N N 1.698 120.381 118.700 -0.028 0.000 1.772 10 N HA -0.304 4.436 4.740 -0.000 0.000 0.218 10 N C 0.538 176.038 175.510 -0.016 0.000 1.389 10 N CA 2.105 55.145 53.050 -0.016 0.000 0.875 10 N CB -0.878 37.604 38.487 -0.009 0.000 1.370 10 N HN 0.604 nan 8.380 nan 0.000 0.677 11 G N -1.570 106.560 108.800 -1.117 0.000 3.247 11 G HA2 0.681 4.641 3.960 -0.000 0.000 0.199 11 G HA3 0.681 4.641 3.960 -0.000 0.000 0.199 11 G C -0.862 173.536 174.900 -0.836 0.000 1.172 11 G CA -0.041 44.586 45.100 -0.788 0.000 0.844 11 G HN 0.871 nan 8.290 nan 0.000 0.619 12 V N -2.331 117.417 119.914 -0.277 0.000 3.114 12 V HA 0.715 4.835 4.120 -0.000 0.000 0.308 12 V C -0.069 176.169 176.094 0.241 0.000 1.168 12 V CA -0.772 61.530 62.300 0.004 0.000 1.015 12 V CB 1.754 33.581 31.823 0.007 0.000 1.050 12 V HN 0.710 nan 8.190 nan 0.000 0.433 13 I N 0.901 121.608 120.570 0.229 0.000 4.398 13 I HA 0.409 4.579 4.170 -0.000 0.000 0.310 13 I C -0.356 175.824 176.117 0.104 0.000 1.232 13 I CA 0.420 61.821 61.300 0.169 0.000 1.312 13 I CB 1.168 39.253 38.000 0.141 0.000 1.347 13 I HN 0.435 nan 8.210 nan 0.000 0.454 14 I N 1.109 121.682 120.570 0.005 0.000 2.802 14 I HA 0.725 4.895 4.170 -0.000 0.000 0.298 14 I C -0.462 175.668 176.117 0.023 0.000 1.176 14 I CA -0.702 60.604 61.300 0.010 0.000 1.025 14 I CB 1.610 39.599 38.000 -0.018 0.000 1.243 14 I HN 0.140 nan 8.210 nan 0.000 0.424 15 A N 3.424 126.274 122.820 0.051 0.000 2.621 15 A HA 0.661 4.981 4.320 -0.000 0.000 0.413 15 A C -1.784 175.840 177.584 0.068 0.000 0.733 15 A CA -0.187 51.891 52.037 0.067 0.000 0.506 15 A CB -0.377 18.672 19.000 0.081 0.000 2.054 15 A HN 2.117 nan 8.150 nan 0.000 0.439 16 A N 0.732 123.617 122.820 0.108 0.000 2.565 16 A HA 0.654 4.974 4.320 -0.000 0.000 0.298 16 A C -0.838 176.842 177.584 0.160 0.000 1.062 16 A CA 0.217 52.316 52.037 0.102 0.000 0.723 16 A CB 0.922 19.988 19.000 0.111 0.000 1.282 16 A HN 2.166 nan 8.150 nan 0.000 0.400 17 D N 2.540 123.019 120.400 0.131 0.000 2.745 17 D HA 0.316 4.956 4.640 -0.000 0.000 0.229 17 D C 1.149 177.550 176.300 0.168 0.000 1.088 17 D CA 1.055 55.166 54.000 0.185 0.000 1.054 17 D CB -0.981 39.893 40.800 0.123 0.000 1.132 17 D HN 1.668 nan 8.370 nan 0.000 0.464 18 T N -1.416 113.169 114.554 0.052 0.000 13.889 18 T HA -0.395 3.955 4.350 -0.000 0.000 0.419 18 T C 0.474 175.203 174.700 0.049 0.000 1.441 18 T CA 0.670 62.799 62.100 0.049 0.000 2.341 18 T CB -1.709 67.193 68.868 0.056 0.000 2.774 18 T HN 0.569 nan 8.240 nan 0.000 0.402 19 L N 3.931 125.241 121.223 0.146 0.000 2.715 19 L HA 0.387 4.727 4.340 -0.000 0.000 0.317 19 L C 0.950 177.928 176.870 0.180 0.000 1.263 19 L CA 1.499 56.433 54.840 0.156 0.000 0.860 19 L CB -0.432 41.712 42.059 0.141 0.000 1.103 19 L HN 1.303 nan 8.230 nan 0.000 0.522 20 G N 3.900 112.834 108.800 0.224 0.000 2.938 20 G HA2 0.520 4.480 3.960 -0.000 0.000 0.308 20 G HA3 0.520 4.480 3.960 -0.000 0.000 0.308 20 G C -0.618 174.424 174.900 0.236 0.000 1.422 20 G CA -0.272 44.999 45.100 0.286 0.000 1.071 20 G HN 0.766 nan 8.290 nan 0.000 0.530 21 S N 0.615 116.423 115.700 0.179 0.000 2.617 21 S HA 0.364 4.834 4.470 -0.000 0.000 0.269 21 S C -0.847 173.859 174.600 0.176 0.000 1.292 21 S CA -0.199 58.082 58.200 0.135 0.000 1.010 21 S CB 1.228 64.496 63.200 0.113 0.000 0.944 21 S HN 0.589 nan 8.310 nan 0.000 0.536 22 Y N 1.280 121.569 120.300 -0.018 0.000 2.662 22 Y HA 0.476 5.026 4.550 -0.000 0.000 0.358 22 Y C 0.635 176.523 175.900 -0.020 0.000 1.041 22 Y CA 0.558 58.644 58.100 -0.023 0.000 1.184 22 Y CB -0.343 38.066 38.460 -0.085 0.000 1.114 22 Y HN 1.005 nan 8.280 nan 0.000 0.650 23 G N 1.843 110.581 108.800 -0.103 0.000 2.523 23 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.271 23 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.271 23 G C 0.929 175.834 174.900 0.009 0.000 1.146 23 G CA 0.364 45.411 45.100 -0.087 0.000 0.961 23 G HN 1.133 nan 8.290 nan 0.000 0.549 24 S N -0.243 115.470 115.700 0.022 0.000 2.575 24 S HA 0.499 4.969 4.470 -0.000 0.000 0.215 24 S C 0.736 175.363 174.600 0.045 0.000 0.966 24 S CA 1.035 59.256 58.200 0.036 0.000 0.911 24 S CB 0.446 63.662 63.200 0.027 0.000 0.780 24 S HN 1.479 nan 8.310 nan 0.000 0.514 25 L N 2.500 123.765 121.223 0.069 0.000 2.260 25 L HA 0.464 4.804 4.340 -0.000 0.000 0.289 25 L C -0.324 176.560 176.870 0.024 0.000 1.057 25 L CA -0.600 54.270 54.840 0.050 0.000 0.811 25 L CB 0.434 42.539 42.059 0.078 0.000 1.184 25 L HN 0.241 nan 8.230 nan 0.000 0.429 26 L N 6.504 127.729 121.223 0.004 0.000 2.382 26 L HA 0.249 4.589 4.340 -0.000 0.000 0.259 26 L C 1.610 178.438 176.870 -0.070 0.000 1.291 26 L CA 0.034 54.877 54.840 0.005 0.000 1.176 26 L CB -0.577 41.501 42.059 0.032 0.000 1.373 26 L HN 0.784 nan 8.230 nan 0.000 0.426 27 R N 1.677 122.072 120.500 -0.176 0.000 2.066 27 R HA 0.007 4.347 4.340 -0.000 0.000 0.232 27 R C -0.106 175.840 176.300 -0.591 0.000 1.131 27 R CA 1.167 56.969 56.100 -0.495 0.000 0.955 27 R CB 0.285 30.075 30.300 -0.849 0.000 0.851 27 R HN 0.241 nan 8.270 nan 0.000 0.432 28 F N -0.802 119.178 119.950 0.049 0.000 2.520 28 F HA 0.333 4.860 4.527 0.000 0.000 0.322 28 F C 0.232 176.064 175.800 0.053 0.000 1.103 28 F CA -1.021 57.004 58.000 0.043 0.000 0.926 28 F CB 1.972 40.999 39.000 0.045 0.000 1.154 28 F HN -0.133 nan 8.300 nan 0.000 0.453 29 N N 0.233 119.075 118.700 0.235 0.000 2.171 29 N HA 0.180 4.920 4.740 -0.000 0.000 0.212 29 N C 0.986 176.570 175.510 0.125 0.000 1.184 29 N CA 0.039 53.180 53.050 0.151 0.000 0.888 29 N CB 0.941 39.490 38.487 0.103 0.000 1.038 29 N HN 0.782 nan 8.380 nan 0.000 0.517 30 G N 0.364 109.238 108.800 0.124 0.000 4.291 30 G HA2 0.279 4.239 3.960 -0.000 0.000 0.304 30 G HA3 0.279 4.239 3.960 -0.000 0.000 0.304 30 G C -0.509 174.438 174.900 0.078 0.000 1.264 30 G CA -0.142 45.008 45.100 0.084 0.000 1.039 30 G HN -0.028 nan 8.290 nan 0.000 0.578 31 V N 0.827 120.803 119.914 0.103 0.000 2.406 31 V HA 0.288 4.408 4.120 -0.000 0.000 0.272 31 V C -0.097 176.062 176.094 0.108 0.000 1.043 31 V CA -0.826 61.531 62.300 0.094 0.000 0.915 31 V CB 1.356 33.250 31.823 0.119 0.000 0.988 31 V HN 0.367 nan 8.190 nan 0.000 0.466 32 E N 4.636 124.897 120.200 0.100 0.000 2.167 32 E HA 0.326 4.676 4.350 -0.000 0.000 0.284 32 E C 0.555 177.237 176.600 0.136 0.000 1.016 32 E CA -0.126 56.357 56.400 0.139 0.000 0.817 32 E CB 0.767 30.550 29.700 0.140 0.000 1.080 32 E HN 0.502 nan 8.360 nan 0.000 0.397 33 R N 3.900 124.493 120.500 0.154 0.000 2.432 33 R HA 0.295 4.635 4.340 -0.000 0.000 0.260 33 R C -0.142 176.250 176.300 0.154 0.000 0.935 33 R CA -0.159 56.024 56.100 0.138 0.000 1.080 33 R CB 0.347 30.725 30.300 0.130 0.000 1.155 33 R HN 0.381 nan 8.270 nan 0.000 0.531 34 L N 1.892 123.242 121.223 0.211 0.000 2.280 34 L HA 0.435 4.775 4.340 -0.000 0.000 0.287 34 L C -0.761 176.281 176.870 0.286 0.000 1.023 34 L CA -0.943 54.050 54.840 0.254 0.000 0.819 34 L CB 1.544 43.766 42.059 0.272 0.000 1.212 34 L HN -0.105 nan 8.230 nan 0.000 0.420 35 I N 5.752 126.436 120.570 0.191 0.000 2.354 35 I HA 0.358 4.528 4.170 -0.000 0.000 0.286 35 I C -2.259 173.924 176.117 0.110 0.000 1.007 35 I CA -2.082 59.288 61.300 0.117 0.000 1.167 35 I CB 1.432 39.475 38.000 0.071 0.000 1.320 35 I HN 0.276 nan 8.210 nan 0.000 0.458 36 P HA 0.265 nan 4.420 nan 0.000 0.281 36 P C -0.889 176.419 177.300 0.014 0.000 1.252 36 P CA -0.312 62.825 63.100 0.061 0.000 0.778 36 P CB 0.965 32.665 31.700 -0.000 0.000 0.895 37 V N 3.813 123.740 119.914 0.021 0.000 2.325 37 V HA 0.618 4.738 4.120 -0.000 0.000 0.280 37 V C 0.878 176.965 176.094 -0.012 0.000 1.016 37 V CA 0.379 62.677 62.300 -0.004 0.000 0.818 37 V CB 0.262 32.086 31.823 0.002 0.000 1.019 37 V HN 0.999 nan 8.190 nan 0.000 0.434 38 G N 5.422 114.208 108.800 -0.023 0.000 2.512 38 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.254 38 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.254 38 G C 0.043 174.937 174.900 -0.010 0.000 1.199 38 G CA 0.501 45.587 45.100 -0.023 0.000 0.941 38 G HN 1.091 nan 8.290 nan 0.000 0.569 39 D N -0.460 119.936 120.400 -0.006 0.000 2.620 39 D HA 0.176 4.816 4.640 -0.000 0.000 0.260 39 D C 0.737 177.046 176.300 0.015 0.000 1.367 39 D CA 0.615 54.621 54.000 0.010 0.000 0.805 39 D CB -1.186 39.618 40.800 0.007 0.000 1.096 39 D HN 0.883 nan 8.370 nan 0.000 0.488 40 N N -1.186 117.516 118.700 0.003 0.000 2.143 40 N HA 0.098 4.838 4.740 -0.000 0.000 0.229 40 N C -0.707 174.804 175.510 0.001 0.000 1.294 40 N CA -0.444 52.604 53.050 -0.004 0.000 0.883 40 N CB 0.949 39.414 38.487 -0.036 0.000 1.148 40 N HN -0.150 nan 8.380 nan 0.000 0.511 41 T N 0.801 115.366 114.554 0.019 0.000 2.993 41 T HA 0.389 4.739 4.350 -0.000 0.000 0.312 41 T C -1.307 173.440 174.700 0.078 0.000 1.115 41 T CA -0.440 61.681 62.100 0.035 0.000 1.027 41 T CB 2.847 71.712 68.868 -0.005 0.000 1.116 41 T HN -0.099 nan 8.240 nan 0.000 0.464 42 V N 2.920 122.900 119.914 0.111 0.000 2.638 42 V HA 0.550 4.670 4.120 -0.000 0.000 0.306 42 V C -0.603 175.576 176.094 0.142 0.000 1.052 42 V CA -0.760 61.627 62.300 0.145 0.000 0.885 42 V CB 2.151 34.081 31.823 0.179 0.000 0.999 42 V HN 0.750 nan 8.190 nan 0.000 0.424 43 V N 3.726 123.722 119.914 0.136 0.000 2.347 43 V HA 0.669 4.789 4.120 -0.000 0.000 0.280 43 V C 0.736 176.905 176.094 0.126 0.000 1.021 43 V CA -0.332 62.045 62.300 0.129 0.000 0.847 43 V CB 1.587 33.474 31.823 0.106 0.000 0.990 43 V HN 0.955 nan 8.190 nan 0.000 0.444 44 G N 5.439 114.311 108.800 0.121 0.000 2.322 44 G HA2 0.718 4.678 3.960 -0.000 0.000 0.309 44 G HA3 0.718 4.678 3.960 -0.000 0.000 0.309 44 G C -0.765 174.190 174.900 0.091 0.000 1.121 44 G CA -0.382 44.785 45.100 0.112 0.000 0.886 44 G HN 0.617 nan 8.290 nan 0.000 0.447 45 I N 1.790 122.415 120.570 0.092 0.000 2.509 45 I HA 0.437 4.607 4.170 -0.000 0.000 0.293 45 I C 0.203 176.376 176.117 0.093 0.000 1.020 45 I CA -0.711 60.634 61.300 0.076 0.000 1.088 45 I CB 2.411 40.454 38.000 0.072 0.000 1.267 45 I HN 0.584 nan 8.210 nan 0.000 0.430 46 S N 3.366 119.119 115.700 0.089 0.000 2.677 46 S HA 1.010 5.480 4.470 -0.000 0.000 0.304 46 S C -0.043 174.635 174.600 0.130 0.000 1.108 46 S CA -0.139 58.132 58.200 0.118 0.000 0.944 46 S CB 2.216 65.495 63.200 0.131 0.000 1.127 46 S HN 1.314 nan 8.310 nan 0.000 0.511 47 G N 0.915 109.815 108.800 0.166 0.000 2.451 47 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.208 47 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.208 47 G C -0.855 174.162 174.900 0.194 0.000 1.248 47 G CA -0.133 45.099 45.100 0.219 0.000 0.989 47 G HN 1.131 nan 8.290 nan 0.000 0.559 48 D N 0.576 121.109 120.400 0.221 0.000 2.434 48 D HA 0.303 4.943 4.640 -0.000 0.000 0.252 48 D C 1.926 178.305 176.300 0.132 0.000 1.185 48 D CA -0.250 53.838 54.000 0.146 0.000 0.886 48 D CB 0.258 41.143 40.800 0.142 0.000 1.148 48 D HN 0.349 nan 8.370 nan 0.000 0.483 49 I N 2.902 123.544 120.570 0.121 0.000 2.286 49 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 49 I C 2.444 178.615 176.117 0.090 0.000 1.104 49 I CA 0.977 62.342 61.300 0.109 0.000 1.397 49 I CB -1.600 36.471 38.000 0.119 0.000 1.072 49 I HN 0.590 nan 8.210 nan 0.000 0.417 50 S N 0.661 116.412 115.700 0.084 0.000 2.383 50 S HA -0.203 4.267 4.470 -0.000 0.000 0.229 50 S C 1.610 176.267 174.600 0.095 0.000 1.030 50 S CA 1.471 59.715 58.200 0.073 0.000 1.002 50 S CB -0.396 62.839 63.200 0.058 0.000 0.829 50 S HN 0.365 nan 8.310 nan 0.000 0.467 51 D N 1.028 121.491 120.400 0.105 0.000 2.183 51 D HA 0.016 4.656 4.640 -0.000 0.000 0.203 51 D C 1.864 178.257 176.300 0.154 0.000 0.969 51 D CA 1.046 55.125 54.000 0.132 0.000 0.842 51 D CB -0.405 40.470 40.800 0.125 0.000 0.957 51 D HN 0.488 nan 8.370 nan 0.000 0.484 52 M N 0.455 120.126 119.600 0.118 0.000 2.108 52 M HA -0.234 4.246 4.480 -0.000 0.000 0.261 52 M C 1.849 178.199 176.300 0.083 0.000 1.066 52 M CA 1.543 56.901 55.300 0.097 0.000 1.107 52 M CB 0.013 32.667 32.600 0.090 0.000 1.356 52 M HN -0.082 nan 8.290 nan 0.000 0.406 53 Q N -1.338 118.511 119.800 0.082 0.000 2.170 53 Q HA -0.260 4.080 4.340 -0.000 0.000 0.203 53 Q C 1.911 177.950 176.000 0.065 0.000 0.976 53 Q CA 1.897 57.735 55.803 0.058 0.000 0.858 53 Q CB -0.443 28.323 28.738 0.046 0.000 0.907 53 Q HN 0.709 nan 8.270 nan 0.000 0.433 54 H N 0.750 119.836 119.070 0.026 0.000 2.326 54 H HA -0.040 4.516 4.556 0.000 0.000 0.301 54 H C 1.733 177.079 175.328 0.030 0.000 1.081 54 H CA 1.522 57.586 56.048 0.025 0.000 1.334 54 H CB -0.068 29.709 29.762 0.026 0.000 1.385 54 H HN 0.132 nan 8.280 nan 0.000 0.504 55 I N 0.394 120.953 120.570 -0.019 0.000 2.614 55 I HA -0.181 3.989 4.170 -0.000 0.000 0.258 55 I C 2.199 178.284 176.117 -0.052 0.000 1.189 55 I CA 1.171 62.439 61.300 -0.053 0.000 1.462 55 I CB -0.235 37.784 38.000 0.031 0.000 1.092 55 I HN 0.446 nan 8.210 nan 0.000 0.442 56 E N 0.614 120.794 120.200 -0.033 0.000 2.047 56 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 56 E C 2.295 178.863 176.600 -0.054 0.000 0.987 56 E CA 0.822 57.208 56.400 -0.024 0.000 0.799 56 E CB -0.055 29.640 29.700 -0.008 0.000 0.752 56 E HN 0.341 nan 8.360 nan 0.000 0.449 57 R N 0.809 121.257 120.500 -0.086 0.000 2.091 57 R HA -0.137 4.203 4.340 -0.000 0.000 0.238 57 R C 2.409 178.643 176.300 -0.110 0.000 1.136 57 R CA 0.959 57.003 56.100 -0.094 0.000 0.959 57 R CB -0.164 30.076 30.300 -0.100 0.000 0.856 57 R HN 0.154 nan 8.270 nan 0.000 0.437 58 L N 0.480 121.608 121.223 -0.159 0.000 2.046 58 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 58 L C 2.428 179.285 176.870 -0.022 0.000 1.077 58 L CA 1.236 56.032 54.840 -0.073 0.000 0.747 58 L CB -0.430 41.613 42.059 -0.027 0.000 0.896 58 L HN 0.295 nan 8.230 nan 0.000 0.432 59 L N -0.402 120.812 121.223 -0.015 0.000 2.056 59 L HA -0.209 4.131 4.340 -0.000 0.000 0.207 59 L C 2.657 179.488 176.870 -0.064 0.000 1.078 59 L CA 1.328 56.156 54.840 -0.020 0.000 0.749 59 L CB -0.446 41.615 42.059 0.004 0.000 0.901 59 L HN 0.220 nan 8.230 nan 0.000 0.433 60 K N -0.022 120.340 120.400 -0.064 0.000 2.097 60 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 60 K C 1.641 178.179 176.600 -0.102 0.000 1.049 60 K CA 1.680 57.922 56.287 -0.075 0.000 0.933 60 K CB -0.204 32.259 32.500 -0.062 0.000 0.717 60 K HN 0.249 nan 8.250 nan 0.000 0.442 61 D N 1.048 121.385 120.400 -0.104 0.000 2.144 61 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 61 D C 1.771 177.961 176.300 -0.185 0.000 0.978 61 D CA 0.625 54.549 54.000 -0.127 0.000 0.833 61 D CB -0.075 40.670 40.800 -0.092 0.000 0.961 61 D HN 0.056 nan 8.370 nan 0.000 0.470 62 L N 0.196 121.300 121.223 -0.200 0.000 2.046 62 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 62 L C 2.140 178.882 176.870 -0.214 0.000 1.077 62 L CA 0.865 55.546 54.840 -0.265 0.000 0.747 62 L CB -0.073 41.804 42.059 -0.304 0.000 0.896 62 L HN -0.005 nan 8.230 nan 0.000 0.432 63 V N -0.677 119.136 119.914 -0.169 0.000 2.261 63 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 63 V C 2.515 178.484 176.094 -0.208 0.000 1.047 63 V CA 2.349 64.559 62.300 -0.150 0.000 1.015 63 V CB -0.780 30.978 31.823 -0.110 0.000 0.642 63 V HN 0.492 nan 8.190 nan 0.000 0.446 64 T N -0.527 113.879 114.554 -0.247 0.000 2.652 64 T HA -0.273 4.077 4.350 -0.000 0.000 0.267 64 T C 1.925 176.195 174.700 -0.717 0.000 1.039 64 T CA 2.036 63.907 62.100 -0.382 0.000 1.153 64 T CB -0.261 68.416 68.868 -0.319 0.000 0.863 64 T HN 0.469 nan 8.240 nan 0.000 0.428 65 E N 0.957 120.800 120.200 -0.595 0.000 2.110 65 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 65 E C 2.017 178.406 176.600 -0.352 0.000 0.988 65 E CA 0.994 57.048 56.400 -0.576 0.000 0.804 65 E CB -0.264 29.280 29.700 -0.260 0.000 0.745 65 E HN 0.451 nan 8.360 nan 0.000 0.458 66 N N -0.684 117.863 118.700 -0.255 0.000 2.381 66 N HA -0.085 4.655 4.740 -0.000 0.000 0.182 66 N C 1.332 176.779 175.510 -0.106 0.000 1.025 66 N CA 1.119 54.083 53.050 -0.143 0.000 0.888 66 N CB -0.057 38.363 38.487 -0.113 0.000 0.965 66 N HN 0.194 nan 8.380 nan 0.000 0.438 67 A N -0.666 122.054 122.820 -0.166 0.000 2.016 67 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 67 A C 0.583 178.197 177.584 0.049 0.000 1.162 67 A CA 0.384 52.374 52.037 -0.078 0.000 0.662 67 A CB -0.710 18.226 19.000 -0.106 0.000 0.812 67 A HN 0.392 nan 8.150 nan 0.000 0.450 68 Y N 1.030 121.313 120.300 -0.029 0.000 2.711 68 Y HA 0.039 4.589 4.550 -0.000 0.000 0.359 68 Y C 0.965 176.851 175.900 -0.024 0.000 1.199 68 Y CA -0.752 57.333 58.100 -0.026 0.000 1.275 68 Y CB -1.877 36.565 38.460 -0.029 0.000 1.235 68 Y HN 0.272 nan 8.280 nan 0.000 0.472 69 L N -0.811 120.418 121.223 0.010 0.000 4.565 69 L HA -0.321 4.019 4.340 -0.000 0.000 0.545 69 L C 1.061 177.937 176.870 0.010 0.000 0.922 69 L CA 0.556 55.402 54.840 0.010 0.000 0.862 69 L CB -1.625 40.441 42.059 0.012 0.000 1.876 69 L HN 0.381 nan 8.230 nan 0.000 0.927 70 A N -0.256 122.568 122.820 0.006 0.000 2.526 70 A HA 0.427 4.747 4.320 -0.000 0.000 0.287 70 A C 0.993 178.575 177.584 -0.003 0.000 1.232 70 A CA 1.052 53.089 52.037 -0.000 0.000 0.900 70 A CB -0.031 18.965 19.000 -0.007 0.000 1.077 70 A HN 0.676 nan 8.150 nan 0.000 0.535 71 A N 2.427 125.276 122.820 0.049 0.000 1.766 71 A HA 0.632 4.952 4.320 -0.000 0.000 0.172 71 A C 1.292 178.919 177.584 0.071 0.000 1.489 71 A CA 0.935 52.990 52.037 0.031 0.000 1.662 71 A CB -1.137 17.864 19.000 0.001 0.000 1.591 71 A HN 2.330 nan 8.150 nan 0.000 0.804 75 E N 2.966 122.951 120.200 -0.358 0.000 2.319 75 E HA 0.272 4.622 4.350 -0.000 0.000 0.268 75 E C -1.828 174.459 176.600 -0.521 0.000 1.050 75 E CA -1.730 54.274 56.400 -0.659 0.000 0.878 75 E CB 1.641 30.508 29.700 -1.389 0.000 1.066 75 E HN 0.258 nan 8.360 nan 0.000 0.406 76 P HA -0.173 nan 4.420 nan 0.000 0.216 76 P C 1.385 178.163 177.300 -0.869 0.000 1.150 76 P CA 1.672 64.449 63.100 -0.539 0.000 0.837 76 P CB 0.223 31.622 31.700 -0.501 0.000 0.786 77 S N -2.220 112.867 115.700 -1.022 0.000 2.402 77 S HA -0.204 4.266 4.470 -0.000 0.000 0.229 77 S C 1.808 176.359 174.600 -0.081 0.000 1.021 77 S CA 1.061 58.826 58.200 -0.725 0.000 0.974 77 S CB -1.630 61.374 63.200 -0.327 0.000 0.800 77 S HN 0.046 nan 8.310 nan 0.000 0.484 78 Y N 1.814 122.036 120.300 -0.130 0.000 2.163 78 Y HA 0.201 4.751 4.550 -0.000 0.000 0.288 78 Y C 2.334 178.243 175.900 0.014 0.000 1.136 78 Y CA -0.439 57.641 58.100 -0.033 0.000 1.147 78 Y CB -1.131 37.295 38.460 -0.057 0.000 0.987 78 Y HN 0.253 nan 8.280 nan 0.000 0.509 79 I N -1.100 119.546 120.570 0.127 0.000 2.286 79 I HA -0.324 3.846 4.170 -0.000 0.000 0.248 79 I C 2.329 178.552 176.117 0.178 0.000 1.115 79 I CA 1.566 62.941 61.300 0.125 0.000 1.392 79 I CB -0.470 37.559 38.000 0.048 0.000 1.065 79 I HN 0.092 nan 8.210 nan 0.000 0.418 80 F N 1.877 121.838 119.950 0.018 0.000 2.098 80 F HA -0.205 4.322 4.527 -0.000 0.000 0.294 80 F C 2.476 178.344 175.800 0.114 0.000 1.107 80 F CA 1.734 59.790 58.000 0.093 0.000 1.234 80 F CB -0.143 38.980 39.000 0.204 0.000 1.002 80 F HN -0.085 nan 8.300 nan 0.000 0.472 81 E N -0.413 119.934 120.200 0.245 0.000 2.118 81 E HA -0.285 4.065 4.350 -0.000 0.000 0.195 81 E C 1.993 178.598 176.600 0.010 0.000 0.992 81 E CA 1.731 58.210 56.400 0.132 0.000 0.804 81 E CB -0.767 29.070 29.700 0.228 0.000 0.741 81 E HN 0.625 nan 8.360 nan 0.000 0.458 82 Y N 0.557 120.827 120.300 -0.049 0.000 2.070 82 Y HA -0.180 4.370 4.550 0.000 0.000 0.279 82 Y C 1.887 177.717 175.900 -0.116 0.000 1.134 82 Y CA 1.958 60.022 58.100 -0.060 0.000 1.113 82 Y CB -0.619 37.821 38.460 -0.033 0.000 0.981 82 Y HN 0.033 nan 8.280 nan 0.000 0.487 83 L N 0.022 121.061 121.223 -0.306 0.000 2.043 83 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 83 L C 2.785 179.393 176.870 -0.437 0.000 1.075 83 L CA 1.367 55.958 54.840 -0.415 0.000 0.752 83 L CB -1.170 40.741 42.059 -0.247 0.000 0.891 83 L HN 0.395 nan 8.230 nan 0.000 0.432 84 A N -0.521 121.971 122.820 -0.547 0.000 1.940 84 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 84 A C 2.365 179.808 177.584 -0.233 0.000 1.176 84 A CA 2.368 54.123 52.037 -0.469 0.000 0.631 84 A CB -0.890 17.750 19.000 -0.600 0.000 0.814 84 A HN 0.398 nan 8.150 nan 0.000 0.446 85 T N -0.348 114.078 114.554 -0.214 0.000 2.674 85 T HA -0.133 4.217 4.350 -0.000 0.000 0.265 85 T C 1.903 176.530 174.700 -0.121 0.000 1.039 85 T CA 1.687 63.721 62.100 -0.111 0.000 1.150 85 T CB -0.469 68.344 68.868 -0.093 0.000 0.864 85 T HN 0.161 nan 8.240 nan 0.000 0.427 86 V N 1.859 121.611 119.914 -0.269 0.000 2.295 86 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 86 V C 2.624 178.635 176.094 -0.139 0.000 1.049 86 V CA 1.432 63.592 62.300 -0.234 0.000 1.024 86 V CB -0.579 31.024 31.823 -0.368 0.000 0.648 86 V HN 0.432 nan 8.190 nan 0.000 0.447 87 M N -1.105 118.405 119.600 -0.149 0.000 2.108 87 M HA -0.217 4.263 4.480 -0.000 0.000 0.261 87 M C 2.208 178.488 176.300 -0.034 0.000 1.066 87 M CA 1.935 57.174 55.300 -0.102 0.000 1.107 87 M CB -1.322 31.197 32.600 -0.135 0.000 1.356 87 M HN 0.507 nan 8.290 nan 0.000 0.406 88 Y N 0.835 121.058 120.300 -0.128 0.000 2.263 88 Y HA -0.195 4.355 4.550 -0.000 0.000 0.292 88 Y C 2.491 178.348 175.900 -0.071 0.000 1.130 88 Y CA 1.461 59.508 58.100 -0.088 0.000 1.179 88 Y CB 0.018 38.434 38.460 -0.073 0.000 0.998 88 Y HN 0.313 nan 8.280 nan 0.000 0.532 89 Q N -0.366 119.387 119.800 -0.078 0.000 2.084 89 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 89 Q C 2.244 178.149 176.000 -0.158 0.000 0.978 89 Q CA 1.192 56.916 55.803 -0.132 0.000 0.844 89 Q CB -0.056 28.648 28.738 -0.057 0.000 0.898 89 Q HN 0.315 nan 8.270 nan 0.000 0.426 90 R N 1.048 121.475 120.500 -0.121 0.000 2.075 90 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 90 R C 0.991 177.216 176.300 -0.124 0.000 1.126 90 R CA 0.814 56.853 56.100 -0.102 0.000 0.963 90 R CB -0.575 29.681 30.300 -0.074 0.000 0.858 90 R HN 0.199 nan 8.270 nan 0.000 0.435 91 R N 1.625 122.026 120.500 -0.165 0.000 2.459 91 R HA 0.062 4.402 4.340 -0.000 0.000 0.301 91 R C 0.277 176.448 176.300 -0.215 0.000 1.286 91 R CA 0.378 56.376 56.100 -0.171 0.000 1.046 91 R CB -0.071 30.131 30.300 -0.164 0.000 1.071 91 R HN -0.127 nan 8.270 nan 0.000 0.512 92 M N 2.377 121.937 119.600 -0.067 0.000 2.626 92 M HA 0.137 4.617 4.480 -0.000 0.000 0.262 92 M C -0.262 176.033 176.300 -0.008 0.000 1.256 92 M CA 0.223 55.502 55.300 -0.035 0.000 0.981 92 M CB -0.906 31.681 32.600 -0.021 0.000 1.492 92 M HN 0.774 nan 8.290 nan 0.000 0.474 93 N N 1.887 120.576 118.700 -0.018 0.000 2.725 93 N HA 0.232 4.972 4.740 -0.000 0.000 0.248 93 N C -2.876 172.636 175.510 0.004 0.000 1.402 93 N CA -1.068 51.987 53.050 0.009 0.000 0.766 93 N CB 2.063 40.544 38.487 -0.010 0.000 1.223 93 N HN -0.031 nan 8.380 nan 0.000 0.515 94 P HA 0.132 nan 4.420 nan 0.000 0.274 94 P C -0.499 176.839 177.300 0.064 0.000 1.237 94 P CA -0.332 62.767 63.100 -0.002 0.000 0.793 94 P CB 1.710 33.356 31.700 -0.092 0.000 0.977 95 L N 2.273 123.506 121.223 0.017 0.000 2.268 95 L HA 0.227 4.567 4.340 -0.000 0.000 0.289 95 L C 0.927 177.851 176.870 0.090 0.000 1.064 95 L CA -0.513 54.364 54.840 0.062 0.000 0.824 95 L CB 0.222 42.299 42.059 0.029 0.000 1.202 95 L HN 0.473 nan 8.230 nan 0.000 0.433 96 W N 5.928 127.221 121.300 -0.011 0.000 1.319 96 W HA 0.071 4.731 4.660 -0.000 0.000 0.506 96 W C -0.521 176.003 176.519 0.008 0.000 0.626 96 W CA 0.003 57.348 57.345 0.000 0.000 2.268 96 W CB -0.146 29.318 29.460 0.006 0.000 1.536 96 W HN 0.656 nan 8.180 nan 0.000 0.199 97 N N 1.098 119.819 118.700 0.034 0.000 2.571 97 N HA 0.669 5.409 4.740 -0.000 0.000 0.273 97 N C -1.351 174.112 175.510 -0.078 0.000 1.340 97 N CA -0.802 52.265 53.050 0.028 0.000 0.789 97 N CB 1.581 40.087 38.487 0.031 0.000 1.514 97 N HN -0.002 nan 8.380 nan 0.000 0.499 98 A N 0.845 123.627 122.820 -0.065 0.000 2.343 98 A HA 0.763 5.083 4.320 -0.000 0.000 0.308 98 A C -1.077 176.388 177.584 -0.198 0.000 1.092 98 A CA -0.420 51.506 52.037 -0.185 0.000 0.751 98 A CB 0.200 19.207 19.000 0.011 0.000 1.203 98 A HN 0.607 nan 8.150 nan 0.000 0.452 99 I N 2.408 122.747 120.570 -0.385 0.000 2.608 99 I HA 0.505 4.675 4.170 -0.000 0.000 0.295 99 I C -0.833 175.197 176.117 -0.145 0.000 1.049 99 I CA -0.556 60.630 61.300 -0.190 0.000 1.063 99 I CB 2.215 40.135 38.000 -0.133 0.000 1.248 99 I HN 0.505 nan 8.210 nan 0.000 0.424 100 I N 5.597 126.190 120.570 0.040 0.000 2.447 100 I HA 0.356 4.526 4.170 -0.000 0.000 0.287 100 I C -0.842 175.382 176.117 0.178 0.000 1.023 100 I CA -0.827 60.554 61.300 0.135 0.000 1.083 100 I CB 2.246 40.340 38.000 0.156 0.000 1.245 100 I HN 0.143 nan 8.210 nan 0.000 0.434 101 V N 5.763 125.837 119.914 0.266 0.000 2.347 101 V HA 0.668 4.788 4.120 -0.000 0.000 0.280 101 V C 0.241 176.519 176.094 0.307 0.000 1.021 101 V CA -0.369 62.123 62.300 0.320 0.000 0.847 101 V CB 1.347 33.486 31.823 0.526 0.000 0.990 101 V HN 0.804 nan 8.190 nan 0.000 0.444 102 A N 3.939 126.896 122.820 0.229 0.000 2.342 102 A HA 1.030 5.350 4.320 -0.000 0.000 0.323 102 A C 0.162 177.852 177.584 0.177 0.000 1.125 102 A CA 0.102 52.256 52.037 0.195 0.000 0.785 102 A CB 1.761 20.839 19.000 0.130 0.000 1.221 102 A HN 1.294 nan 8.150 nan 0.000 0.463 103 G N -0.719 108.188 108.800 0.178 0.000 2.342 103 G HA2 0.538 4.498 3.960 -0.000 0.000 0.297 103 G HA3 0.538 4.498 3.960 -0.000 0.000 0.297 103 G C -1.910 173.038 174.900 0.080 0.000 1.313 103 G CA -0.243 44.916 45.100 0.100 0.000 0.830 103 G HN 1.203 nan 8.290 nan 0.000 0.506 104 V N 1.484 121.410 119.914 0.020 0.000 2.444 104 V HA 0.349 4.469 4.120 -0.000 0.000 0.294 104 V C 0.750 176.822 176.094 -0.037 0.000 1.022 104 V CA -0.653 61.646 62.300 -0.003 0.000 0.850 104 V CB 1.463 33.273 31.823 -0.020 0.000 0.992 104 V HN 0.766 nan 8.190 nan 0.000 0.426 105 Q N 3.681 123.461 119.800 -0.034 0.000 1.941 105 Q HA -0.082 4.258 4.340 -0.000 0.000 0.201 105 Q C 2.177 178.136 176.000 -0.070 0.000 0.982 105 Q CA 1.931 57.684 55.803 -0.083 0.000 0.839 105 Q CB -0.498 28.210 28.738 -0.050 0.000 0.904 105 Q HN 0.981 nan 8.270 nan 0.000 0.427 106 G N 1.388 110.175 108.800 -0.022 0.000 2.509 106 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.218 106 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.218 106 G C 0.074 174.957 174.900 -0.029 0.000 1.124 106 G CA 0.167 45.253 45.100 -0.024 0.000 0.776 106 G HN 0.221 nan 8.290 nan 0.000 0.547 107 D N 0.795 121.183 120.400 -0.020 0.000 2.472 107 D HA 0.250 4.890 4.640 -0.000 0.000 0.237 107 D C 0.579 176.873 176.300 -0.009 0.000 1.141 107 D CA 0.350 54.340 54.000 -0.017 0.000 0.875 107 D CB 0.682 41.483 40.800 0.002 0.000 1.192 107 D HN 0.195 nan 8.370 nan 0.000 0.450 108 Q N 0.675 120.454 119.800 -0.036 0.000 2.354 108 Q HA 0.453 4.793 4.340 -0.000 0.000 0.244 108 Q C -0.727 175.290 176.000 0.029 0.000 0.969 108 Q CA -0.080 55.700 55.803 -0.038 0.000 0.885 108 Q CB 0.767 29.438 28.738 -0.112 0.000 1.241 108 Q HN 0.416 nan 8.270 nan 0.000 0.461 109 F N 2.219 122.112 119.950 -0.094 0.000 2.536 109 F HA 0.579 5.106 4.527 0.000 0.000 0.322 109 F C -1.818 173.928 175.800 -0.089 0.000 1.144 109 F CA -1.050 56.891 58.000 -0.098 0.000 0.924 109 F CB 1.048 39.990 39.000 -0.096 0.000 1.181 109 F HN 0.413 nan 8.300 nan 0.000 0.438 110 L N 7.100 127.924 121.223 -0.664 0.000 2.555 110 L HA 0.581 4.921 4.340 -0.000 0.000 0.264 110 L C -1.297 175.207 176.870 -0.611 0.000 0.972 110 L CA -0.200 54.396 54.840 -0.406 0.000 0.876 110 L CB 1.398 43.342 42.059 -0.192 0.000 1.216 110 L HN 0.752 nan 8.230 nan 0.000 0.415 111 R N 2.794 122.961 120.500 -0.556 0.000 2.698 111 R HA 0.504 4.844 4.340 -0.000 0.000 0.275 111 R C -2.020 174.211 176.300 -0.116 0.000 1.001 111 R CA -0.718 55.031 56.100 -0.584 0.000 0.896 111 R CB 2.054 31.529 30.300 -1.376 0.000 1.218 111 R HN 0.578 nan 8.270 nan 0.000 0.462 112 Y N 2.763 122.955 120.300 -0.180 0.000 2.468 112 Y HA 0.708 5.258 4.550 -0.000 0.000 0.342 112 Y C -1.600 174.295 175.900 -0.008 0.000 1.021 112 Y CA -0.735 57.308 58.100 -0.095 0.000 1.079 112 Y CB 1.969 40.195 38.460 -0.391 0.000 1.226 112 Y HN 0.343 nan 8.280 nan 0.000 0.460 113 V N 6.378 126.038 119.914 -0.424 0.000 2.851 113 V HA 0.501 4.621 4.120 -0.000 0.000 0.307 113 V C -1.753 173.944 176.094 -0.661 0.000 1.129 113 V CA -0.428 61.650 62.300 -0.370 0.000 0.932 113 V CB 1.825 33.475 31.823 -0.288 0.000 1.024 113 V HN 1.059 nan 8.190 nan 0.000 0.426 114 N N 4.436 122.897 118.700 -0.399 0.000 3.091 114 N HA 0.404 5.144 4.740 -0.000 0.000 0.329 114 N C 0.885 176.286 175.510 -0.182 0.000 1.430 114 N CA -0.288 52.580 53.050 -0.303 0.000 0.755 114 N CB 0.692 39.096 38.487 -0.137 0.000 1.626 114 N HN 0.734 nan 8.380 nan 0.000 0.614 115 L N -2.281 118.821 121.223 -0.202 0.000 2.349 115 L HA 0.112 4.452 4.340 -0.000 0.000 0.220 115 L C 0.924 177.687 176.870 -0.178 0.000 1.130 115 L CA 1.358 56.057 54.840 -0.234 0.000 0.791 115 L CB -0.511 41.279 42.059 -0.448 0.000 0.918 115 L HN 0.416 nan 8.230 nan 0.000 0.444 116 L N 0.511 121.667 121.223 -0.113 0.000 2.567 116 L HA 0.297 4.637 4.340 -0.000 0.000 0.225 116 L C 1.648 178.562 176.870 0.073 0.000 1.119 116 L CA 0.557 55.374 54.840 -0.038 0.000 0.871 116 L CB -0.230 41.826 42.059 -0.005 0.000 1.036 116 L HN 0.607 nan 8.230 nan 0.000 0.459 117 G N 0.126 108.955 108.800 0.048 0.000 2.157 117 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.248 117 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.248 117 G C 0.271 175.212 174.900 0.068 0.000 0.979 117 G CA 0.046 45.213 45.100 0.113 0.000 0.650 117 G HN 0.088 nan 8.290 nan 0.000 0.529 118 V N 1.719 121.681 119.914 0.079 0.000 2.715 118 V HA 0.615 4.735 4.120 -0.000 0.000 0.299 118 V C 0.964 177.121 176.094 0.105 0.000 1.054 118 V CA 0.914 63.284 62.300 0.116 0.000 1.077 118 V CB 1.318 33.255 31.823 0.190 0.000 0.972 118 V HN 1.005 nan 8.190 nan 0.000 0.484 119 T N 2.372 116.999 114.554 0.122 0.000 2.909 119 T HA 0.826 5.176 4.350 -0.000 0.000 0.299 119 T C -1.152 173.622 174.700 0.123 0.000 1.073 119 T CA -0.680 61.488 62.100 0.113 0.000 0.999 119 T CB 2.035 71.078 68.868 0.291 0.000 1.098 119 T HN 0.883 nan 8.240 nan 0.000 0.477 120 Y N -1.732 118.667 120.300 0.166 0.000 2.662 120 Y HA 0.796 5.346 4.550 -0.000 0.000 0.334 120 Y C -1.015 174.843 175.900 -0.071 0.000 1.185 120 Y CA -1.294 56.810 58.100 0.007 0.000 1.074 120 Y CB 0.766 39.198 38.460 -0.047 0.000 1.330 120 Y HN 0.736 nan 8.280 nan 0.000 0.458 121 S N 0.953 116.714 115.700 0.101 0.000 2.566 121 S HA 0.874 5.344 4.470 -0.000 0.000 0.298 121 S C -1.143 173.447 174.600 -0.017 0.000 1.083 121 S CA -0.573 57.600 58.200 -0.045 0.000 0.978 121 S CB 1.829 64.911 63.200 -0.197 0.000 1.073 121 S HN 0.856 nan 8.310 nan 0.000 0.491 122 S N 0.849 116.520 115.700 -0.048 0.000 2.578 122 S HA 0.474 4.944 4.470 -0.000 0.000 0.272 122 S C -2.545 172.020 174.600 -0.059 0.000 1.145 122 S CA -0.994 57.175 58.200 -0.052 0.000 0.835 122 S CB 1.102 64.274 63.200 -0.046 0.000 1.104 122 S HN 0.317 nan 8.310 nan 0.000 0.458 123 P HA 0.021 nan 4.420 nan 0.000 0.219 123 P C 0.210 177.496 177.300 -0.024 0.000 1.146 123 P CA 1.277 64.352 63.100 -0.042 0.000 0.808 123 P CB 0.008 31.688 31.700 -0.033 0.000 0.779 124 T N -3.192 111.350 114.554 -0.020 0.000 2.900 124 T HA 0.689 5.039 4.350 -0.000 0.000 0.295 124 T C -1.014 173.688 174.700 0.003 0.000 1.044 124 T CA -0.845 61.254 62.100 -0.003 0.000 0.995 124 T CB 1.343 70.210 68.868 -0.002 0.000 1.072 124 T HN -0.221 nan 8.240 nan 0.000 0.473 125 L N 1.490 122.731 121.223 0.030 0.000 2.455 125 L HA 0.851 5.191 4.340 -0.000 0.000 0.264 125 L C -0.562 176.356 176.870 0.079 0.000 0.968 125 L CA -1.101 53.777 54.840 0.063 0.000 0.827 125 L CB 2.178 44.304 42.059 0.111 0.000 1.317 125 L HN 1.120 nan 8.230 nan 0.000 0.407 126 A N 0.981 123.845 122.820 0.074 0.000 2.572 126 A HA 0.890 5.210 4.320 -0.000 0.000 0.295 126 A C -0.588 177.069 177.584 0.121 0.000 1.072 126 A CA -0.451 51.639 52.037 0.089 0.000 0.691 126 A CB 2.123 21.150 19.000 0.045 0.000 1.291 126 A HN 0.622 nan 8.150 nan 0.000 0.404 127 T N -1.177 113.478 114.554 0.169 0.000 2.950 127 T HA 0.751 5.101 4.350 -0.000 0.000 0.288 127 T C 0.980 175.770 174.700 0.149 0.000 1.035 127 T CA 0.516 62.745 62.100 0.216 0.000 1.028 127 T CB 1.117 70.143 68.868 0.264 0.000 1.109 127 T HN 2.650 nan 8.240 nan 0.000 0.514 128 G N 1.210 110.091 108.800 0.136 0.000 2.652 128 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.318 128 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.318 128 G C 0.491 175.460 174.900 0.115 0.000 1.295 128 G CA 0.796 45.971 45.100 0.126 0.000 0.999 128 G HN 0.772 nan 8.290 nan 0.000 0.548 129 F N 2.336 122.385 119.950 0.165 0.000 2.154 129 F HA -0.006 4.521 4.527 -0.000 0.000 0.301 129 F C 3.016 178.895 175.800 0.131 0.000 1.087 129 F CA 2.642 60.758 58.000 0.194 0.000 1.274 129 F CB -0.734 38.348 39.000 0.137 0.000 1.009 129 F HN 0.529 nan 8.300 nan 0.000 0.485 130 G N -0.884 108.078 108.800 0.270 0.000 2.462 130 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.220 130 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.220 130 G C 1.848 176.786 174.900 0.063 0.000 1.121 130 G CA 0.788 45.978 45.100 0.150 0.000 0.758 130 G HN 0.503 nan 8.290 nan 0.000 0.559 131 A N 0.415 123.219 122.820 -0.027 0.000 1.930 131 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 131 A C 2.068 179.513 177.584 -0.230 0.000 1.175 131 A CA 1.810 53.736 52.037 -0.185 0.000 0.627 131 A CB -0.513 18.283 19.000 -0.340 0.000 0.815 131 A HN 0.529 nan 8.150 nan 0.000 0.443 132 H N -1.662 117.425 119.070 0.029 0.000 2.448 132 H HA 0.215 4.771 4.556 0.000 0.000 0.292 132 H C 1.943 177.311 175.328 0.067 0.000 1.035 132 H CA 1.537 57.602 56.048 0.028 0.000 1.349 132 H CB 0.041 29.806 29.762 0.005 0.000 1.425 132 H HN 0.407 nan 8.280 nan 0.000 0.539 133 M N -1.024 118.705 119.600 0.216 0.000 2.571 133 M HA 0.260 4.740 4.480 -0.000 0.000 0.259 133 M C 2.183 178.536 176.300 0.089 0.000 1.205 133 M CA 0.540 55.935 55.300 0.157 0.000 1.138 133 M CB 0.633 33.349 32.600 0.192 0.000 1.329 133 M HN 0.280 nan 8.290 nan 0.000 0.503 134 A N 0.995 123.859 122.820 0.074 0.000 1.878 134 A HA -0.048 4.272 4.320 -0.000 0.000 0.213 134 A C 1.813 179.409 177.584 0.020 0.000 1.192 134 A CA 1.193 53.253 52.037 0.037 0.000 0.619 134 A CB -0.587 18.433 19.000 0.033 0.000 0.837 134 A HN 0.368 nan 8.150 nan 0.000 0.446 135 N N 0.338 119.043 118.700 0.008 0.000 2.094 135 N HA -0.125 4.615 4.740 -0.000 0.000 0.191 135 N C -0.818 174.688 175.510 -0.007 0.000 1.023 135 N CA 1.882 54.925 53.050 -0.011 0.000 0.857 135 N CB -1.535 36.926 38.487 -0.043 0.000 1.013 135 N HN 0.305 nan 8.380 nan 0.000 0.426 136 P HA -0.057 nan 4.420 nan 0.000 0.217 136 P C 1.626 178.930 177.300 0.005 0.000 1.150 136 P CA 0.859 63.962 63.100 0.006 0.000 0.832 136 P CB 0.040 31.752 31.700 0.020 0.000 0.787 137 L N -1.670 119.559 121.223 0.011 0.000 2.068 137 L HA -0.083 4.257 4.340 -0.000 0.000 0.204 137 L C 2.396 179.268 176.870 0.004 0.000 1.076 137 L CA 1.165 56.010 54.840 0.008 0.000 0.753 137 L CB -1.008 41.057 42.059 0.011 0.000 0.910 137 L HN -0.066 nan 8.230 nan 0.000 0.439 138 L N -0.433 120.793 121.223 0.004 0.000 2.141 138 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 138 L C 2.622 179.493 176.870 0.002 0.000 1.094 138 L CA 1.082 55.925 54.840 0.005 0.000 0.763 138 L CB -0.492 41.572 42.059 0.008 0.000 0.908 138 L HN 0.230 nan 8.230 nan 0.000 0.437 139 R N 0.143 120.640 120.500 -0.005 0.000 2.235 139 R HA -0.082 4.258 4.340 -0.000 0.000 0.213 139 R C 2.036 178.331 176.300 -0.008 0.000 1.059 139 R CA 0.599 56.693 56.100 -0.010 0.000 0.997 139 R CB -0.012 30.276 30.300 -0.019 0.000 0.884 139 R HN 0.289 nan 8.270 nan 0.000 0.462 140 K N 0.023 120.420 120.400 -0.004 0.000 2.365 140 K HA 0.018 4.338 4.320 -0.000 0.000 0.199 140 K C 0.555 177.154 176.600 -0.001 0.000 1.045 140 K CA 0.405 56.690 56.287 -0.004 0.000 0.962 140 K CB 0.355 32.853 32.500 -0.003 0.000 0.759 140 K HN -0.060 nan 8.250 nan 0.000 0.469 145 K N 1.030 121.446 120.400 0.027 0.000 2.444 145 K HA 0.232 4.552 4.320 -0.000 0.000 0.193 145 K C -0.089 176.533 176.600 0.036 0.000 1.024 145 K CA 0.659 56.962 56.287 0.026 0.000 1.077 145 K CB 0.371 32.881 32.500 0.016 0.000 0.833 145 K HN 0.193 nan 8.250 nan 0.000 0.517 146 T N 1.487 116.076 114.554 0.059 0.000 2.779 146 T HA 0.170 4.520 4.350 -0.000 0.000 0.280 146 T C 0.079 174.846 174.700 0.112 0.000 0.987 146 T CA -0.776 61.368 62.100 0.074 0.000 0.966 146 T CB 1.724 70.645 68.868 0.087 0.000 0.933 146 T HN 0.182 nan 8.240 nan 0.000 0.442 147 T N -0.647 113.937 114.554 0.049 0.000 2.912 147 T HA 0.393 4.743 4.350 -0.000 0.000 0.280 147 T C 1.641 176.244 174.700 -0.161 0.000 0.989 147 T CA -0.847 61.258 62.100 0.008 0.000 0.995 147 T CB 0.747 69.606 68.868 -0.015 0.000 1.077 147 T HN 0.189 nan 8.240 nan 0.000 0.531 148 V N 1.315 121.015 119.914 -0.356 0.000 2.392 148 V HA -0.170 3.950 4.120 -0.000 0.000 0.249 148 V C 2.803 178.694 176.094 -0.338 0.000 1.059 148 V CA 1.678 63.564 62.300 -0.690 0.000 1.051 148 V CB -1.389 30.098 31.823 -0.561 0.000 0.658 148 V HN 0.779 nan 8.190 nan 0.000 0.455 149 Q N 0.311 120.000 119.800 -0.185 0.000 2.016 149 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 149 Q C 2.326 178.273 176.000 -0.088 0.000 0.978 149 Q CA 1.894 57.631 55.803 -0.110 0.000 0.833 149 Q CB -0.865 27.833 28.738 -0.067 0.000 0.895 149 Q HN 0.517 nan 8.270 nan 0.000 0.427 150 V N 1.022 120.892 119.914 -0.073 0.000 2.233 150 V HA -0.333 3.787 4.120 -0.000 0.000 0.247 150 V C 2.200 178.266 176.094 -0.047 0.000 1.050 150 V CA 1.964 64.238 62.300 -0.043 0.000 1.010 150 V CB -1.385 30.425 31.823 -0.021 0.000 0.637 150 V HN 0.463 nan 8.190 nan 0.000 0.444 151 A N -0.329 122.449 122.820 -0.070 0.000 1.859 151 A HA -0.340 3.980 4.320 -0.000 0.000 0.217 151 A C 2.307 179.857 177.584 -0.056 0.000 1.198 151 A CA 2.348 54.355 52.037 -0.049 0.000 0.629 151 A CB -0.760 18.206 19.000 -0.057 0.000 0.830 151 A HN 0.642 nan 8.150 nan 0.000 0.446 152 E N -0.581 119.554 120.200 -0.108 0.000 2.160 152 E HA -0.257 4.093 4.350 -0.000 0.000 0.195 152 E C 2.011 178.596 176.600 -0.024 0.000 0.991 152 E CA 1.370 57.733 56.400 -0.062 0.000 0.810 152 E CB -0.115 29.535 29.700 -0.083 0.000 0.742 152 E HN 0.784 nan 8.360 nan 0.000 0.466 153 E N -0.266 119.915 120.200 -0.031 0.000 2.072 153 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 153 E C 1.958 178.553 176.600 -0.008 0.000 0.985 153 E CA 0.879 57.271 56.400 -0.013 0.000 0.801 153 E CB -0.121 29.569 29.700 -0.016 0.000 0.750 153 E HN 0.322 nan 8.360 nan 0.000 0.452 154 A N 1.600 124.414 122.820 -0.010 0.000 1.883 154 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 154 A C 2.155 179.733 177.584 -0.010 0.000 1.186 154 A CA 1.319 53.352 52.037 -0.006 0.000 0.624 154 A CB -0.585 18.415 19.000 -0.001 0.000 0.822 154 A HN 0.322 nan 8.150 nan 0.000 0.444 155 I N 0.006 120.572 120.570 -0.007 0.000 2.163 155 I HA -0.196 3.974 4.170 -0.000 0.000 0.243 155 I C 2.509 178.602 176.117 -0.041 0.000 1.085 155 I CA 1.355 62.647 61.300 -0.014 0.000 1.347 155 I CB -1.223 36.783 38.000 0.010 0.000 1.044 155 I HN 0.153 nan 8.210 nan 0.000 0.408 156 V N 1.283 121.195 119.914 -0.004 0.000 2.407 156 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 156 V C 2.366 178.431 176.094 -0.048 0.000 1.055 156 V CA 1.974 64.279 62.300 0.010 0.000 1.049 156 V CB -0.943 30.930 31.823 0.084 0.000 0.662 156 V HN 0.533 nan 8.190 nan 0.000 0.455 157 N N 0.629 119.310 118.700 -0.031 0.000 2.106 157 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 157 N C 1.937 177.411 175.510 -0.060 0.000 1.029 157 N CA 1.547 54.576 53.050 -0.035 0.000 0.848 157 N CB -0.025 38.455 38.487 -0.011 0.000 1.007 157 N HN 0.434 nan 8.380 nan 0.000 0.423 158 A N 1.658 124.444 122.820 -0.057 0.000 1.908 158 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 158 A C 2.262 179.780 177.584 -0.109 0.000 1.181 158 A CA 1.349 53.352 52.037 -0.056 0.000 0.627 158 A CB -0.463 18.513 19.000 -0.039 0.000 0.818 158 A HN 0.335 nan 8.150 nan 0.000 0.445 159 M N -0.892 118.586 119.600 -0.203 0.000 2.213 159 M HA -0.121 4.359 4.480 -0.000 0.000 0.263 159 M C 2.187 178.333 176.300 -0.257 0.000 1.062 159 M CA 1.800 56.896 55.300 -0.341 0.000 1.105 159 M CB -1.184 30.950 32.600 -0.777 0.000 1.385 159 M HN 0.635 nan 8.290 nan 0.000 0.417 160 R N 0.251 120.622 120.500 -0.215 0.000 2.066 160 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 160 R C 2.053 178.154 176.300 -0.331 0.000 1.131 160 R CA 1.285 57.229 56.100 -0.259 0.000 0.955 160 R CB -0.148 30.007 30.300 -0.242 0.000 0.851 160 R HN 0.169 nan 8.270 nan 0.000 0.432 161 V N 1.808 121.630 119.914 -0.153 0.000 2.287 161 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 161 V C 2.420 178.519 176.094 0.008 0.000 1.053 161 V CA 1.834 64.137 62.300 0.005 0.000 1.027 161 V CB -0.444 31.411 31.823 0.053 0.000 0.646 161 V HN 0.359 nan 8.190 nan 0.000 0.447 162 L N -1.392 119.815 121.223 -0.027 0.000 2.131 162 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 162 L C 2.488 179.350 176.870 -0.013 0.000 1.092 162 L CA 1.765 56.590 54.840 -0.026 0.000 0.759 162 L CB -0.684 41.364 42.059 -0.019 0.000 0.903 162 L HN 0.403 nan 8.230 nan 0.000 0.435 163 Y N -0.587 119.620 120.300 -0.154 0.000 2.352 163 Y HA -0.241 4.309 4.550 0.000 0.000 0.292 163 Y C 2.279 178.182 175.900 0.005 0.000 1.136 163 Y CA 1.053 59.089 58.100 -0.105 0.000 1.227 163 Y CB -0.208 38.165 38.460 -0.146 0.000 0.991 163 Y HN 0.059 nan 8.280 nan 0.000 0.545 164 Y N 0.023 120.275 120.300 -0.080 0.000 2.184 164 Y HA -0.084 4.466 4.550 0.000 0.000 0.290 164 Y C 2.238 178.043 175.900 -0.157 0.000 1.129 164 Y CA 1.453 59.462 58.100 -0.152 0.000 1.144 164 Y CB -0.275 38.106 38.460 -0.132 0.000 0.995 164 Y HN -0.022 nan 8.280 nan 0.000 0.513 165 R N -0.492 120.019 120.500 0.018 0.000 2.282 165 R HA 0.086 4.426 4.340 -0.000 0.000 0.195 165 R C -0.256 175.854 176.300 -0.317 0.000 0.909 165 R CA 0.242 56.283 56.100 -0.098 0.000 1.039 165 R CB -0.424 29.846 30.300 -0.049 0.000 1.015 165 R HN 0.165 nan 8.270 nan 0.000 0.513 166 D N 1.043 121.195 120.400 -0.414 0.000 2.347 166 D HA 0.240 4.880 4.640 -0.000 0.000 0.235 166 D C 0.594 176.717 176.300 -0.294 0.000 1.149 166 D CA -0.223 53.381 54.000 -0.660 0.000 0.850 166 D CB 1.457 41.898 40.800 -0.598 0.000 1.061 166 D HN 0.081 nan 8.370 nan 0.000 0.487 167 A N 5.029 127.719 122.820 -0.217 0.000 2.248 167 A HA -0.056 4.264 4.320 -0.000 0.000 0.210 167 A C 1.500 179.080 177.584 -0.007 0.000 1.174 167 A CA 0.595 52.589 52.037 -0.072 0.000 0.750 167 A CB -0.004 18.982 19.000 -0.024 0.000 0.780 167 A HN 0.442 nan 8.150 nan 0.000 0.478 168 R N 0.221 120.725 120.500 0.005 0.000 2.546 168 R HA 0.136 4.476 4.340 -0.000 0.000 0.320 168 R C 0.227 176.582 176.300 0.092 0.000 1.021 168 R CA 0.611 56.755 56.100 0.073 0.000 1.088 168 R CB -0.163 30.210 30.300 0.122 0.000 1.278 168 R HN 0.577 nan 8.270 nan 0.000 0.557 169 S N -0.740 115.008 115.700 0.081 0.000 2.687 169 S HA 0.552 5.022 4.470 -0.000 0.000 0.283 169 S C 0.123 174.867 174.600 0.241 0.000 1.170 169 S CA -0.519 57.767 58.200 0.145 0.000 1.008 169 S CB 2.451 65.736 63.200 0.141 0.000 1.026 169 S HN 0.019 nan 8.310 nan 0.000 0.541 170 S N -0.851 114.981 115.700 0.220 0.000 2.600 170 S HA 0.462 4.932 4.470 -0.000 0.000 0.300 170 S C 0.678 175.244 174.600 -0.057 0.000 1.087 170 S CA -0.918 57.388 58.200 0.176 0.000 0.965 170 S CB 1.679 64.951 63.200 0.121 0.000 1.089 170 S HN 0.851 nan 8.310 nan 0.000 0.496 171 R N 1.628 121.932 120.500 -0.327 0.000 2.153 171 R HA 0.128 4.468 4.340 -0.000 0.000 0.218 171 R C -0.297 175.924 176.300 -0.132 0.000 1.072 171 R CA 0.759 56.454 56.100 -0.675 0.000 0.990 171 R CB -0.180 29.723 30.300 -0.663 0.000 0.889 171 R HN 0.641 nan 8.270 nan 0.000 0.452 172 N N -0.007 118.689 118.700 -0.007 0.000 2.518 172 N HA 0.273 5.013 4.740 -0.000 0.000 0.283 172 N C -1.022 174.619 175.510 0.219 0.000 1.119 172 N CA -0.252 52.839 53.050 0.068 0.000 0.983 172 N CB 1.041 39.541 38.487 0.020 0.000 1.139 172 N HN 0.107 nan 8.380 nan 0.000 0.465 173 F N -2.096 117.826 119.950 -0.047 0.000 2.741 173 F HA 0.700 5.227 4.527 0.000 0.000 0.313 173 F C -1.144 174.631 175.800 -0.041 0.000 1.153 173 F CA -1.078 56.904 58.000 -0.031 0.000 0.931 173 F CB 0.990 39.965 39.000 -0.042 0.000 1.335 173 F HN 0.201 nan 8.300 nan 0.000 0.460 174 S N 1.565 117.334 115.700 0.115 0.000 2.568 174 S HA 0.839 5.309 4.470 -0.000 0.000 0.302 174 S C -1.425 173.156 174.600 -0.031 0.000 1.082 174 S CA -0.766 57.370 58.200 -0.106 0.000 1.009 174 S CB 1.857 65.005 63.200 -0.086 0.000 1.069 174 S HN 0.845 nan 8.310 nan 0.000 0.500 175 L N 1.509 122.582 121.223 -0.249 0.000 2.445 175 L HA 0.878 5.218 4.340 -0.000 0.000 0.262 175 L C -1.393 175.266 176.870 -0.351 0.000 0.974 175 L CA -0.422 54.334 54.840 -0.141 0.000 0.822 175 L CB 1.633 43.711 42.059 0.031 0.000 1.339 175 L HN 0.811 nan 8.230 nan 0.000 0.409 176 A N 5.115 127.792 122.820 -0.237 0.000 2.475 176 A HA 0.849 5.169 4.320 -0.000 0.000 0.301 176 A C -1.398 176.181 177.584 -0.008 0.000 1.059 176 A CA -0.526 51.400 52.037 -0.186 0.000 0.710 176 A CB 1.506 20.398 19.000 -0.180 0.000 1.288 176 A HN 0.618 nan 8.150 nan 0.000 0.408 177 I N 1.570 122.168 120.570 0.046 0.000 2.498 177 I HA 0.421 4.591 4.170 -0.000 0.000 0.290 177 I C -1.337 174.861 176.117 0.136 0.000 1.032 177 I CA -0.560 60.810 61.300 0.117 0.000 1.073 177 I CB 2.024 40.083 38.000 0.099 0.000 1.251 177 I HN 0.424 nan 8.210 nan 0.000 0.426 178 I N 5.098 125.760 120.570 0.153 0.000 2.405 178 I HA 0.256 4.426 4.170 -0.000 0.000 0.280 178 I C -0.335 175.841 176.117 0.097 0.000 1.027 178 I CA -0.044 61.320 61.300 0.107 0.000 1.161 178 I CB 1.054 39.100 38.000 0.078 0.000 1.300 178 I HN 0.490 nan 8.210 nan 0.000 0.463 179 D N 5.588 126.057 120.400 0.115 0.000 2.192 179 D HA 0.167 4.807 4.640 -0.000 0.000 0.246 179 D C 0.919 177.247 176.300 0.047 0.000 1.042 179 D CA -0.458 53.608 54.000 0.111 0.000 0.847 179 D CB 1.720 42.634 40.800 0.190 0.000 1.186 179 D HN 0.610 nan 8.370 nan 0.000 0.461 180 K N 2.194 122.599 120.400 0.009 0.000 2.519 180 K HA -0.036 4.284 4.320 -0.000 0.000 0.196 180 K C 0.169 176.779 176.600 0.017 0.000 1.041 180 K CA 0.511 56.799 56.287 0.001 0.000 0.954 180 K CB 0.178 32.666 32.500 -0.020 0.000 0.774 180 K HN 0.192 nan 8.250 nan 0.000 0.480 184 L N 1.733 122.996 121.223 0.067 0.000 2.280 184 L HA 0.696 5.036 4.340 -0.000 0.000 0.287 184 L C -0.610 176.324 176.870 0.108 0.000 1.023 184 L CA -0.398 54.498 54.840 0.093 0.000 0.819 184 L CB 1.446 43.562 42.059 0.096 0.000 1.212 184 L HN 0.494 nan 8.230 nan 0.000 0.420 185 T N 4.989 119.610 114.554 0.113 0.000 2.758 185 T HA 0.358 4.708 4.350 -0.000 0.000 0.285 185 T C -0.859 173.929 174.700 0.146 0.000 0.981 185 T CA -0.080 62.084 62.100 0.108 0.000 0.965 185 T CB 0.858 69.764 68.868 0.063 0.000 0.927 185 T HN 0.355 nan 8.240 nan 0.000 0.448 186 F N 4.111 124.071 119.950 0.016 0.000 2.382 186 F HA 0.427 4.954 4.527 -0.000 0.000 0.361 186 F C -0.076 175.721 175.800 -0.004 0.000 1.109 186 F CA -1.076 56.932 58.000 0.014 0.000 1.031 186 F CB 0.751 39.759 39.000 0.015 0.000 1.234 186 F HN 0.319 nan 8.300 nan 0.000 0.445 187 K N 6.205 126.521 120.400 -0.140 0.000 2.248 187 K HA 0.382 4.702 4.320 -0.000 0.000 0.281 187 K C -0.529 175.986 176.600 -0.142 0.000 1.054 187 K CA -0.671 55.561 56.287 -0.092 0.000 0.903 187 K CB 1.680 34.098 32.500 -0.137 0.000 1.077 187 K HN 0.540 nan 8.250 nan 0.000 0.474 188 K N 1.538 121.944 120.400 0.010 0.000 2.185 188 K HA 0.224 4.544 4.320 -0.000 0.000 0.240 188 K C -0.173 176.376 176.600 -0.085 0.000 0.983 188 K CA -0.778 55.519 56.287 0.017 0.000 0.873 188 K CB 1.157 33.753 32.500 0.161 0.000 1.118 188 K HN 0.569 nan 8.250 nan 0.000 0.441 189 N N -0.198 118.442 118.700 -0.101 0.000 2.741 189 N HA -0.203 4.537 4.740 -0.000 0.000 0.251 189 N C -0.955 174.413 175.510 -0.237 0.000 1.112 189 N CA 0.221 53.194 53.050 -0.128 0.000 0.750 189 N CB -1.291 37.156 38.487 -0.066 0.000 1.119 189 N HN 0.218 nan 8.380 nan 0.000 0.561 190 L N 0.601 121.550 121.223 -0.456 0.000 2.479 190 L HA 0.228 4.568 4.340 -0.000 0.000 0.270 190 L C 0.835 177.388 176.870 -0.527 0.000 1.236 190 L CA 1.009 55.463 54.840 -0.643 0.000 0.823 190 L CB 0.296 41.599 42.059 -1.259 0.000 1.098 190 L HN 0.199 nan 8.230 nan 0.000 0.500 191 Q N -0.156 119.477 119.800 -0.279 0.000 2.345 191 Q HA 0.436 4.776 4.340 -0.000 0.000 0.275 191 Q C -1.443 174.622 176.000 0.107 0.000 1.063 191 Q CA -0.912 54.864 55.803 -0.046 0.000 0.819 191 Q CB 2.736 31.441 28.738 -0.055 0.000 1.356 191 Q HN 0.289 nan 8.270 nan 0.000 0.418 192 V N 3.151 123.129 119.914 0.106 0.000 2.521 192 V HA 0.086 4.206 4.120 -0.000 0.000 0.286 192 V C 0.205 176.322 176.094 0.038 0.000 1.034 192 V CA 0.513 62.846 62.300 0.056 0.000 1.045 192 V CB 0.608 32.358 31.823 -0.123 0.000 0.974 192 V HN 0.630 nan 8.190 nan 0.000 0.480 193 E N 3.208 123.442 120.200 0.058 0.000 2.393 193 E HA 0.431 4.781 4.350 -0.000 0.000 0.265 193 E C -0.192 176.456 176.600 0.080 0.000 0.941 193 E CA -0.985 55.457 56.400 0.070 0.000 0.801 193 E CB 1.135 30.867 29.700 0.053 0.000 1.313 193 E HN 0.651 nan 8.360 nan 0.000 0.435 194 N N 0.332 119.092 118.700 0.099 0.000 2.756 194 N HA -0.173 4.567 4.740 -0.000 0.000 0.248 194 N C -0.541 175.056 175.510 0.145 0.000 1.062 194 N CA 0.734 53.849 53.050 0.107 0.000 0.696 194 N CB -1.253 37.278 38.487 0.074 0.000 0.946 194 N HN 0.439 nan 8.380 nan 0.000 0.548 195 M N 0.526 120.254 119.600 0.214 0.000 2.249 195 M HA 0.208 4.688 4.480 -0.000 0.000 0.351 195 M C 0.703 177.153 176.300 0.250 0.000 1.180 195 M CA 0.054 55.530 55.300 0.294 0.000 1.127 195 M CB 1.305 34.181 32.600 0.460 0.000 1.546 195 M HN -0.151 nan 8.290 nan 0.000 0.461 196 K N 2.014 122.494 120.400 0.134 0.000 2.253 196 K HA 0.195 4.515 4.320 -0.000 0.000 0.277 196 K C -0.694 175.870 176.600 -0.060 0.000 1.053 196 K CA 0.106 56.452 56.287 0.100 0.000 0.892 196 K CB 1.109 33.656 32.500 0.079 0.000 1.102 196 K HN 0.742 nan 8.250 nan 0.000 0.469 197 W N 0.641 122.032 121.300 0.151 0.000 2.413 197 W HA 0.024 4.684 4.660 -0.000 0.000 0.288 197 W C 1.450 177.820 176.519 -0.248 0.000 0.958 197 W CA -0.336 56.940 57.345 -0.116 0.000 1.333 197 W CB 0.557 29.985 29.460 -0.053 0.000 1.002 197 W HN 0.693 nan 8.180 nan 0.000 0.562 198 D N 1.552 122.057 120.400 0.174 0.000 2.133 198 D HA -0.211 4.429 4.640 -0.000 0.000 0.195 198 D C 1.839 178.167 176.300 0.047 0.000 0.997 198 D CA 1.969 56.035 54.000 0.110 0.000 0.840 198 D CB -0.076 40.812 40.800 0.147 0.000 0.947 198 D HN 0.234 nan 8.370 nan 0.000 0.452 199 F N 0.646 120.623 119.950 0.045 0.000 2.373 199 F HA 0.038 4.565 4.527 -0.000 0.000 0.300 199 F C 2.085 177.906 175.800 0.036 0.000 1.080 199 F CA 0.612 58.624 58.000 0.019 0.000 1.417 199 F CB -1.099 37.888 39.000 -0.022 0.000 1.070 199 F HN -0.064 nan 8.300 nan 0.000 0.546 200 A N 2.256 124.730 122.820 -0.576 0.000 1.972 200 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 200 A C 2.444 179.959 177.584 -0.116 0.000 1.169 200 A CA 1.851 53.668 52.037 -0.367 0.000 0.635 200 A CB -0.803 18.026 19.000 -0.286 0.000 0.810 200 A HN 0.644 nan 8.150 nan 0.000 0.446 201 K N -0.511 119.849 120.400 -0.066 0.000 2.152 201 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 201 K C 0.732 177.330 176.600 -0.002 0.000 1.048 201 K CA 1.696 57.969 56.287 -0.022 0.000 0.933 201 K CB -0.423 32.074 32.500 -0.004 0.000 0.721 201 K HN 0.311 nan 8.250 nan 0.000 0.447 202 D N 1.102 121.513 120.400 0.019 0.000 2.269 202 D HA 0.030 4.670 4.640 -0.000 0.000 0.208 202 D C 0.762 177.079 176.300 0.028 0.000 0.963 202 D CA 0.620 54.640 54.000 0.032 0.000 0.864 202 D CB 0.016 40.853 40.800 0.061 0.000 0.936 202 D HN 0.291 nan 8.370 nan 0.000 0.505 203 I N 2.681 123.267 120.570 0.026 0.000 2.396 203 I HA 0.054 4.224 4.170 -0.000 0.000 0.289 203 I C 0.505 176.627 176.117 0.008 0.000 1.056 203 I CA -0.160 61.156 61.300 0.027 0.000 1.365 203 I CB 0.487 38.512 38.000 0.042 0.000 1.407 203 I HN -0.202 nan 8.210 nan 0.000 0.509 204 K N 5.188 125.588 120.400 0.001 0.000 2.508 204 K HA 0.763 5.083 4.320 -0.000 0.000 0.260 204 K C -0.122 176.454 176.600 -0.041 0.000 0.949 204 K CA -0.437 55.840 56.287 -0.017 0.000 0.834 204 K CB 1.797 34.281 32.500 -0.027 0.000 1.365 204 K HN 0.725 nan 8.250 nan 0.000 0.437 205 G N 1.545 110.303 108.800 -0.069 0.000 2.697 205 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.240 205 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.240 205 G C -0.361 174.488 174.900 -0.085 0.000 1.346 205 G CA 0.488 45.477 45.100 -0.186 0.000 0.887 205 G HN 1.125 nan 8.290 nan 0.000 0.569 206 Y N -1.903 118.401 120.300 0.007 0.000 2.738 206 Y HA 0.625 5.175 4.550 -0.000 0.000 0.249 206 Y C 1.237 177.142 175.900 0.007 0.000 1.153 206 Y CA 0.076 58.181 58.100 0.008 0.000 1.165 206 Y CB -0.074 38.390 38.460 0.007 0.000 1.235 206 Y HN 1.731 nan 8.280 nan 0.000 0.559 207 G N 0.602 109.394 108.800 -0.014 0.000 4.314 207 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.131 207 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.131 207 G C 0.945 175.820 174.900 -0.042 0.000 1.870 207 G CA 0.323 45.437 45.100 0.024 0.000 0.933 207 G HN 0.369 nan 8.290 nan 0.000 0.294 208 T N -0.823 113.673 114.554 -0.098 0.000 2.990 208 T HA 0.306 4.656 4.350 -0.000 0.000 0.249 208 T C 1.066 175.702 174.700 -0.106 0.000 1.039 208 T CA 0.991 63.043 62.100 -0.079 0.000 1.036 208 T CB 0.301 69.137 68.868 -0.055 0.000 0.994 208 T HN 0.442 nan 8.240 nan 0.000 0.489 209 Q N 1.372 121.063 119.800 -0.181 0.000 2.304 209 Q HA 0.057 4.397 4.340 -0.000 0.000 0.301 209 Q C 0.549 176.491 176.000 -0.096 0.000 1.063 209 Q CA 0.557 56.266 55.803 -0.156 0.000 0.947 209 Q CB 0.568 29.173 28.738 -0.223 0.000 1.201 209 Q HN 0.402 nan 8.270 nan 0.000 0.389 210 K N 3.558 123.917 120.400 -0.068 0.000 2.370 210 K HA 0.207 4.527 4.320 -0.000 0.000 0.194 210 K C 0.634 177.212 176.600 -0.037 0.000 1.070 210 K CA 0.181 56.442 56.287 -0.044 0.000 0.998 210 K CB 0.406 32.886 32.500 -0.033 0.000 0.911 210 K HN 0.657 nan 8.250 nan 0.000 0.533 211 I N 0.000 120.546 120.570 -0.040 0.000 2.984 211 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 211 I CA 0.000 61.282 61.300 -0.030 0.000 1.566 211 I CB 0.000 37.985 38.000 -0.026 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494