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 1g23_1_C DATA FIRST_RESID 2 DATA SEQUENCE KRKGIILAGG SGTRLHPATL AISKQLLPVY DKPXIYYPLS TLXLAGIREI DATA SEQUENCE LIISTPQDTP RFQQLLGDGS NWGLDLQYAV QPSPDGLAQA FLIGESFIGN DATA SEQUENCE DLSALVLGDN LYYGHDFHEL LGSASQRQTG ASVFAYHVLD PERYGVVEFD DATA SEQUENCE QGGKAISLEE KPLEPKSNYA VTGLYFYDQQ VVDIARDLKP SPRGELEITD DATA SEQUENCE VNRAYLERGQ LSVEIXGRGY AWLDTGTHDS LLEAGQFIAT LENRQGLKVA DATA SEQUENCE CPEEIAYRQK WIDAAQLEKL AAPLAKNGYG QYLKRLLTET VY 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.600 176.600 0.001 0.000 0.988 2 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 2 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 3 R N 3.365 123.878 120.500 0.023 0.000 2.407 3 R HA 0.396 4.736 4.340 -0.000 0.000 0.303 3 R C -0.730 175.590 176.300 0.033 0.000 0.981 3 R CA -0.628 55.499 56.100 0.046 0.000 0.905 3 R CB 1.176 31.535 30.300 0.097 0.000 1.099 3 R HN 0.556 nan 8.270 nan 0.000 0.459 4 K N 0.930 121.352 120.400 0.036 0.000 2.123 4 K HA 0.466 4.786 4.320 -0.000 0.000 0.248 4 K C -0.278 176.423 176.600 0.168 0.000 0.969 4 K CA -0.819 55.513 56.287 0.075 0.000 0.882 4 K CB 2.034 34.495 32.500 -0.065 0.000 1.080 4 K HN 0.694 nan 8.250 nan 0.000 0.441 5 G N 1.252 110.183 108.800 0.218 0.000 2.448 5 G HA2 0.683 4.643 3.960 -0.000 0.000 0.324 5 G HA3 0.683 4.643 3.960 -0.000 0.000 0.324 5 G C -0.867 174.070 174.900 0.060 0.000 1.203 5 G CA -0.661 44.507 45.100 0.114 0.000 0.954 5 G HN 0.447 nan 8.290 nan 0.000 0.480 6 I N 0.998 121.555 120.570 -0.022 0.000 2.498 6 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 6 I C -0.742 175.310 176.117 -0.108 0.000 1.032 6 I CA -0.673 60.545 61.300 -0.137 0.000 1.073 6 I CB 2.508 40.401 38.000 -0.178 0.000 1.251 6 I HN 0.195 nan 8.210 nan 0.000 0.426 7 I N 6.412 126.895 120.570 -0.145 0.000 2.355 7 I HA 0.252 4.422 4.170 -0.000 0.000 0.288 7 I C -0.736 175.306 176.117 -0.125 0.000 0.999 7 I CA -0.708 60.532 61.300 -0.099 0.000 1.163 7 I CB 1.755 39.686 38.000 -0.115 0.000 1.316 7 I HN 0.311 nan 8.210 nan 0.000 0.454 8 L N 7.565 128.750 121.223 -0.065 0.000 2.261 8 L HA 0.569 4.909 4.340 -0.000 0.000 0.289 8 L C 0.441 177.292 176.870 -0.032 0.000 1.059 8 L CA 0.283 55.087 54.840 -0.060 0.000 0.816 8 L CB 0.936 42.981 42.059 -0.023 0.000 1.191 8 L HN 0.691 nan 8.230 nan 0.000 0.431 9 A N 4.261 127.040 122.820 -0.067 0.000 2.705 9 A HA 0.684 5.004 4.320 -0.000 0.000 0.294 9 A C 0.603 178.219 177.584 0.054 0.000 1.039 9 A CA 0.086 52.105 52.037 -0.030 0.000 1.005 9 A CB -0.463 18.417 19.000 -0.200 0.000 1.192 9 A HN 0.768 nan 8.150 nan 0.000 0.513 10 G N -0.583 108.245 108.800 0.047 0.000 2.531 10 G HA2 0.617 4.577 3.960 -0.000 0.000 0.253 10 G HA3 0.617 4.577 3.960 -0.000 0.000 0.253 10 G C 0.485 175.431 174.900 0.077 0.000 1.439 10 G CA -0.260 44.883 45.100 0.071 0.000 1.056 10 G HN 1.666 nan 8.290 nan 0.000 0.555 11 G N -2.028 106.809 108.800 0.060 0.000 3.162 11 G HA2 0.306 4.266 3.960 -0.000 0.000 0.599 11 G HA3 0.306 4.266 3.960 -0.000 0.000 0.599 11 G C -0.121 174.796 174.900 0.028 0.000 1.335 11 G CA 0.172 45.297 45.100 0.043 0.000 1.091 11 G HN 1.236 nan 8.290 nan 0.000 0.570 12 S N 0.796 116.500 115.700 0.006 0.000 2.946 12 S HA 0.304 4.774 4.470 -0.000 0.000 0.349 12 S C 1.903 176.464 174.600 -0.066 0.000 1.189 12 S CA 1.142 59.329 58.200 -0.023 0.000 1.285 12 S CB -0.181 63.000 63.200 -0.031 0.000 1.010 12 S HN 1.879 nan 8.310 nan 0.000 0.538 13 G N 3.942 112.698 108.800 -0.073 0.000 2.679 13 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.212 13 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.212 13 G C 1.312 175.931 174.900 -0.468 0.000 1.137 13 G CA 0.706 45.727 45.100 -0.131 0.000 0.787 13 G HN 0.774 nan 8.290 nan 0.000 0.534 14 T N 0.854 115.062 114.554 -0.577 0.000 2.578 14 T HA -0.403 3.947 4.350 -0.000 0.000 0.252 14 T C 2.162 176.565 174.700 -0.495 0.000 1.192 14 T CA 1.644 63.330 62.100 -0.690 0.000 1.143 14 T CB -0.352 68.366 68.868 -0.249 0.000 0.848 14 T HN 0.394 nan 8.240 nan 0.000 0.450 15 R N 0.676 121.017 120.500 -0.265 0.000 2.196 15 R HA -0.068 4.272 4.340 -0.000 0.000 0.227 15 R C 2.300 178.512 176.300 -0.147 0.000 1.108 15 R CA 1.831 57.830 56.100 -0.169 0.000 0.884 15 R CB -0.825 29.378 30.300 -0.162 0.000 0.839 15 R HN 0.395 nan 8.270 nan 0.000 0.431 16 L N 1.184 122.296 121.223 -0.186 0.000 2.922 16 L HA -0.127 4.213 4.340 -0.000 0.000 0.255 16 L C 0.426 177.503 176.870 0.345 0.000 1.165 16 L CA 0.247 55.025 54.840 -0.103 0.000 0.875 16 L CB -0.875 41.147 42.059 -0.062 0.000 1.075 16 L HN 0.330 nan 8.230 nan 0.000 0.453 17 H N -0.475 118.669 119.070 0.124 0.000 2.607 17 H HA 0.057 4.613 4.556 -0.000 0.000 0.367 17 H C -1.197 174.216 175.328 0.142 0.000 1.181 17 H CA -1.844 54.275 56.048 0.119 0.000 1.402 17 H CB 0.718 30.518 29.762 0.062 0.000 1.474 17 H HN -0.073 nan 8.280 nan 0.000 0.596 18 P HA -0.026 nan 4.420 nan 0.000 0.233 18 P C 1.122 178.400 177.300 -0.037 0.000 1.167 18 P CA 0.692 63.770 63.100 -0.037 0.000 0.770 18 P CB 0.135 31.799 31.700 -0.060 0.000 0.837 19 A N 0.894 123.756 122.820 0.070 0.000 1.870 19 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 19 A C 2.236 179.862 177.584 0.070 0.000 1.224 19 A CA 3.135 55.214 52.037 0.071 0.000 0.650 19 A CB -2.126 16.958 19.000 0.140 0.000 0.836 19 A HN 0.380 nan 8.150 nan 0.000 0.454 20 T N -1.771 112.887 114.554 0.174 0.000 3.155 20 T HA 0.095 4.445 4.350 -0.000 0.000 0.264 20 T C 1.497 176.229 174.700 0.052 0.000 1.160 20 T CA 1.049 63.247 62.100 0.164 0.000 1.075 20 T CB -0.538 68.484 68.868 0.257 0.000 0.921 20 T HN 0.325 nan 8.240 nan 0.000 0.533 21 L N -0.013 121.120 121.223 -0.150 0.000 2.191 21 L HA 0.006 4.346 4.340 -0.000 0.000 0.212 21 L C 3.016 179.832 176.870 -0.089 0.000 1.103 21 L CA 1.207 55.903 54.840 -0.240 0.000 0.769 21 L CB -0.505 41.374 42.059 -0.299 0.000 0.908 21 L HN 0.475 nan 8.230 nan 0.000 0.438 22 A N -0.627 122.164 122.820 -0.048 0.000 1.975 22 A HA 0.239 4.559 4.320 -0.000 0.000 0.215 22 A C 0.926 178.496 177.584 -0.022 0.000 1.170 22 A CA 0.635 52.653 52.037 -0.032 0.000 0.656 22 A CB 0.147 19.130 19.000 -0.027 0.000 0.821 22 A HN 0.309 nan 8.150 nan 0.000 0.449 23 I N -1.810 118.756 120.570 -0.006 0.000 2.842 23 I HA 0.202 4.372 4.170 -0.000 0.000 0.297 23 I C -0.011 176.111 176.117 0.009 0.000 1.380 23 I CA -0.674 60.615 61.300 -0.017 0.000 1.018 23 I CB 2.098 40.084 38.000 -0.023 0.000 1.311 23 I HN 0.031 nan 8.210 nan 0.000 0.439 24 S N 3.328 119.021 115.700 -0.012 0.000 2.559 24 S HA 0.013 4.483 4.470 -0.000 0.000 0.282 24 S C 1.268 175.904 174.600 0.060 0.000 1.336 24 S CA 0.249 58.472 58.200 0.039 0.000 1.037 24 S CB 0.773 64.005 63.200 0.053 0.000 0.853 24 S HN 0.804 nan 8.310 nan 0.000 0.523 25 K N 1.827 122.280 120.400 0.088 0.000 2.059 25 K HA -0.221 4.099 4.320 -0.000 0.000 0.212 25 K C 1.788 178.460 176.600 0.120 0.000 1.050 25 K CA 2.194 58.533 56.287 0.087 0.000 0.927 25 K CB -0.263 32.281 32.500 0.072 0.000 0.714 25 K HN 0.712 nan 8.250 nan 0.000 0.447 26 Q N 0.040 119.961 119.800 0.202 0.000 2.515 26 Q HA 0.047 4.387 4.340 -0.000 0.000 0.212 26 Q C 1.171 177.351 176.000 0.300 0.000 0.970 26 Q CA 0.501 56.485 55.803 0.303 0.000 0.941 26 Q CB 0.277 29.272 28.738 0.428 0.000 0.998 26 Q HN 0.354 nan 8.270 nan 0.000 0.518 27 L N -0.882 120.421 121.223 0.133 0.000 2.638 27 L HA 0.216 4.556 4.340 -0.000 0.000 0.232 27 L C 0.046 176.938 176.870 0.038 0.000 1.099 27 L CA -0.208 54.662 54.840 0.050 0.000 0.883 27 L CB 0.273 42.272 42.059 -0.100 0.000 1.136 27 L HN 0.146 nan 8.230 nan 0.000 0.492 28 L N 1.571 122.824 121.223 0.050 0.000 2.483 28 L HA 0.143 4.483 4.340 -0.000 0.000 0.276 28 L C -1.974 174.920 176.870 0.040 0.000 1.213 28 L CA -1.676 53.186 54.840 0.035 0.000 0.843 28 L CB -0.393 41.692 42.059 0.044 0.000 1.107 28 L HN -0.151 nan 8.230 nan 0.000 0.487 29 P HA 0.136 nan 4.420 nan 0.000 0.278 29 P C -0.808 176.525 177.300 0.055 0.000 1.238 29 P CA -0.288 62.826 63.100 0.024 0.000 0.794 29 P CB 1.218 32.910 31.700 -0.013 0.000 0.955 30 V N 5.323 125.299 119.914 0.104 0.000 2.275 30 V HA 0.127 4.247 4.120 -0.000 0.000 0.272 30 V C 0.554 176.780 176.094 0.221 0.000 1.028 30 V CA 0.064 62.413 62.300 0.082 0.000 0.810 30 V CB -0.641 31.119 31.823 -0.105 0.000 1.043 30 V HN 0.700 nan 8.190 nan 0.000 0.453 31 Y N 4.597 124.917 120.300 0.033 0.000 2.765 31 Y HA -0.422 4.128 4.550 -0.000 0.000 0.475 31 Y C 1.331 177.256 175.900 0.041 0.000 1.123 31 Y CA 2.590 60.712 58.100 0.037 0.000 2.832 31 Y CB -0.891 37.598 38.460 0.048 0.000 1.104 31 Y HN 0.738 nan 8.280 nan 0.000 0.602 32 D N 0.734 121.032 120.400 -0.171 0.000 2.525 32 D HA 0.219 4.859 4.640 -0.000 0.000 0.231 32 D C 0.033 176.247 176.300 -0.143 0.000 1.216 32 D CA 0.501 54.292 54.000 -0.348 0.000 0.813 32 D CB 0.175 40.655 40.800 -0.534 0.000 1.108 32 D HN 0.704 nan 8.370 nan 0.000 0.524 33 K N -0.638 119.725 120.400 -0.060 0.000 2.522 33 K HA 0.621 4.941 4.320 -0.000 0.000 0.275 33 K C -3.364 173.123 176.600 -0.188 0.000 1.006 33 K CA -1.740 54.401 56.287 -0.244 0.000 0.890 33 K CB 1.782 34.108 32.500 -0.289 0.000 1.475 33 K HN -0.329 nan 8.250 nan 0.000 0.441 37 Y N 0.983 121.418 120.300 0.225 0.000 2.207 37 Y HA -0.228 4.322 4.550 -0.000 0.000 0.287 37 Y C 2.128 178.049 175.900 0.034 0.000 1.156 37 Y CA 2.133 60.292 58.100 0.097 0.000 1.182 37 Y CB -0.947 37.480 38.460 -0.055 0.000 0.979 37 Y HN 0.292 nan 8.280 nan 0.000 0.521 38 Y N 0.111 120.605 120.300 0.323 0.000 2.070 38 Y HA -0.192 4.358 4.550 -0.000 0.000 0.279 38 Y C 0.066 176.111 175.900 0.241 0.000 1.134 38 Y CA 1.816 60.067 58.100 0.250 0.000 1.113 38 Y CB -2.160 36.418 38.460 0.196 0.000 0.981 38 Y HN 0.071 nan 8.280 nan 0.000 0.487 39 P HA -0.167 nan 4.420 nan 0.000 0.218 39 P C 1.803 179.230 177.300 0.211 0.000 1.149 39 P CA 1.317 64.591 63.100 0.291 0.000 0.817 39 P CB -0.031 31.811 31.700 0.236 0.000 0.785 40 L N 1.193 122.530 121.223 0.191 0.000 2.056 40 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 40 L C 2.546 179.501 176.870 0.142 0.000 1.078 40 L CA 2.523 57.449 54.840 0.144 0.000 0.749 40 L CB -1.429 40.715 42.059 0.143 0.000 0.901 40 L HN 0.007 nan 8.230 nan 0.000 0.433 41 S N -2.738 113.043 115.700 0.135 0.000 2.423 41 S HA -0.149 4.321 4.470 -0.000 0.000 0.231 41 S C 1.814 176.515 174.600 0.168 0.000 1.014 41 S CA 1.277 59.544 58.200 0.111 0.000 0.965 41 S CB -1.025 62.215 63.200 0.066 0.000 0.785 41 S HN 0.528 nan 8.310 nan 0.000 0.495 42 T N 2.871 117.558 114.554 0.222 0.000 2.674 42 T HA 0.155 4.505 4.350 -0.000 0.000 0.265 42 T C 0.988 175.768 174.700 0.133 0.000 1.039 42 T CA 0.889 63.139 62.100 0.250 0.000 1.150 42 T CB -0.537 68.511 68.868 0.300 0.000 0.864 42 T HN 0.322 nan 8.240 nan 0.000 0.427 46 A N 0.442 123.264 122.820 0.003 0.000 2.259 46 A HA 0.516 4.836 4.320 -0.000 0.000 0.208 46 A C 1.697 179.321 177.584 0.066 0.000 1.201 46 A CA 1.054 53.089 52.037 -0.004 0.000 0.824 46 A CB -0.453 18.622 19.000 0.125 0.000 0.838 46 A HN 0.743 nan 8.150 nan 0.000 0.485 47 G N -0.940 107.951 108.800 0.152 0.000 2.157 47 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.248 47 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.248 47 G C 0.092 175.167 174.900 0.290 0.000 0.979 47 G CA 0.251 45.515 45.100 0.273 0.000 0.650 47 G HN 0.474 nan 8.290 nan 0.000 0.529 48 I N 0.431 121.148 120.570 0.245 0.000 2.325 48 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 48 I C 1.532 177.686 176.117 0.062 0.000 1.019 48 I CA -0.592 60.784 61.300 0.126 0.000 1.302 48 I CB 1.216 39.282 38.000 0.108 0.000 1.401 48 I HN 0.061 nan 8.210 nan 0.000 0.485 49 R N 3.402 123.814 120.500 -0.148 0.000 2.307 49 R HA 0.139 4.479 4.340 -0.000 0.000 0.200 49 R C 0.249 176.475 176.300 -0.124 0.000 0.893 49 R CA 0.073 55.989 56.100 -0.306 0.000 1.042 49 R CB 0.507 30.423 30.300 -0.640 0.000 1.059 49 R HN 0.553 nan 8.270 nan 0.000 0.530 50 E N 1.672 121.848 120.200 -0.041 0.000 2.129 50 E HA 0.372 4.722 4.350 -0.000 0.000 0.268 50 E C -1.129 175.577 176.600 0.178 0.000 0.900 50 E CA -0.279 56.151 56.400 0.049 0.000 0.755 50 E CB 0.835 30.550 29.700 0.024 0.000 1.117 50 E HN 0.038 nan 8.360 nan 0.000 0.410 51 I N 4.611 125.250 120.570 0.116 0.000 2.619 51 I HA 0.292 4.462 4.170 -0.000 0.000 0.292 51 I C -1.185 174.762 176.117 -0.283 0.000 1.100 51 I CA -1.192 60.106 61.300 -0.003 0.000 1.043 51 I CB 1.933 39.904 38.000 -0.047 0.000 1.239 51 I HN 0.479 nan 8.210 nan 0.000 0.420 52 L N 7.203 128.070 121.223 -0.594 0.000 2.307 52 L HA 0.616 4.956 4.340 -0.000 0.000 0.284 52 L C -1.026 175.525 176.870 -0.532 0.000 1.023 52 L CA -0.017 54.339 54.840 -0.808 0.000 0.810 52 L CB 1.271 42.472 42.059 -1.430 0.000 1.231 52 L HN 0.403 nan 8.230 nan 0.000 0.423 53 I N 6.299 126.551 120.570 -0.530 0.000 2.339 53 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 53 I C -0.504 175.450 176.117 -0.270 0.000 0.994 53 I CA -0.316 60.734 61.300 -0.417 0.000 1.191 53 I CB 1.315 39.002 38.000 -0.521 0.000 1.343 53 I HN 0.512 nan 8.210 nan 0.000 0.458 54 I N 5.493 125.933 120.570 -0.216 0.000 2.377 54 I HA 0.444 4.614 4.170 -0.000 0.000 0.293 54 I C 0.197 176.272 176.117 -0.070 0.000 0.987 54 I CA 0.047 61.276 61.300 -0.119 0.000 1.185 54 I CB 1.791 39.717 38.000 -0.124 0.000 1.341 54 I HN 0.528 nan 8.210 nan 0.000 0.455 55 S N 2.793 118.506 115.700 0.022 0.000 2.790 55 S HA 0.503 4.973 4.470 -0.000 0.000 0.292 55 S C -0.378 174.286 174.600 0.106 0.000 1.197 55 S CA -0.492 57.765 58.200 0.095 0.000 0.851 55 S CB 1.585 64.928 63.200 0.239 0.000 1.217 55 S HN 0.742 nan 8.310 nan 0.000 0.526 56 T N 0.744 115.376 114.554 0.130 0.000 2.802 56 T HA 0.358 4.708 4.350 -0.000 0.000 0.305 56 T C -2.077 172.676 174.700 0.088 0.000 1.053 56 T CA -0.773 61.381 62.100 0.090 0.000 1.058 56 T CB 0.121 69.038 68.868 0.081 0.000 0.988 56 T HN 0.324 nan 8.240 nan 0.000 0.539 57 P HA -0.155 nan 4.420 nan 0.000 0.215 57 P C 2.001 179.324 177.300 0.038 0.000 1.157 57 P CA 1.097 64.224 63.100 0.044 0.000 0.868 57 P CB -0.033 31.685 31.700 0.030 0.000 0.788 58 Q N -0.437 119.383 119.800 0.035 0.000 2.119 58 Q HA -0.145 4.195 4.340 -0.000 0.000 0.201 58 Q C 1.277 177.284 176.000 0.011 0.000 0.972 58 Q CA 1.620 57.433 55.803 0.017 0.000 0.847 58 Q CB -1.475 27.271 28.738 0.014 0.000 0.903 58 Q HN 0.308 nan 8.270 nan 0.000 0.433 59 D N 0.796 121.224 120.400 0.046 0.000 2.249 59 D HA -0.017 4.623 4.640 -0.000 0.000 0.205 59 D C 1.570 177.922 176.300 0.086 0.000 0.962 59 D CA 1.129 55.143 54.000 0.024 0.000 0.860 59 D CB 0.087 40.948 40.800 0.102 0.000 0.955 59 D HN 0.260 nan 8.370 nan 0.000 0.505 60 T N 1.869 116.524 114.554 0.169 0.000 2.607 60 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 60 T C -0.882 173.848 174.700 0.049 0.000 1.049 60 T CA 1.467 63.688 62.100 0.201 0.000 1.162 60 T CB -1.107 67.834 68.868 0.122 0.000 0.863 60 T HN 0.159 nan 8.240 nan 0.000 0.424 61 P HA -0.096 nan 4.420 nan 0.000 0.217 61 P C 1.382 178.622 177.300 -0.099 0.000 1.148 61 P CA 1.365 64.410 63.100 -0.092 0.000 0.828 61 P CB -0.093 31.566 31.700 -0.067 0.000 0.783 62 R N -1.683 118.753 120.500 -0.107 0.000 2.062 62 R HA -0.007 4.333 4.340 -0.000 0.000 0.229 62 R C 2.410 178.637 176.300 -0.122 0.000 1.128 62 R CA 1.113 57.116 56.100 -0.162 0.000 0.960 62 R CB -1.032 29.099 30.300 -0.281 0.000 0.855 62 R HN 0.193 nan 8.270 nan 0.000 0.432 63 F N 1.524 121.491 119.950 0.029 0.000 2.161 63 F HA -0.261 4.266 4.527 -0.000 0.000 0.300 63 F C 2.824 178.670 175.800 0.076 0.000 1.089 63 F CA 1.345 59.415 58.000 0.117 0.000 1.282 63 F CB -0.079 39.055 39.000 0.224 0.000 1.010 63 F HN 0.135 nan 8.300 nan 0.000 0.485 64 Q N -0.013 119.791 119.800 0.006 0.000 2.079 64 Q HA -0.276 4.064 4.340 -0.000 0.000 0.200 64 Q C 2.271 178.197 176.000 -0.123 0.000 0.974 64 Q CA 1.521 57.124 55.803 -0.332 0.000 0.840 64 Q CB -0.212 28.155 28.738 -0.618 0.000 0.898 64 Q HN 0.465 nan 8.270 nan 0.000 0.430 65 Q N 0.077 119.825 119.800 -0.085 0.000 2.181 65 Q HA -0.208 4.132 4.340 -0.000 0.000 0.205 65 Q C 1.927 177.917 176.000 -0.017 0.000 0.980 65 Q CA 1.226 56.995 55.803 -0.056 0.000 0.862 65 Q CB 0.025 28.728 28.738 -0.059 0.000 0.905 65 Q HN 0.349 nan 8.270 nan 0.000 0.429 66 L N -0.605 120.637 121.223 0.032 0.000 2.168 66 L HA 0.051 4.391 4.340 -0.000 0.000 0.203 66 L C 1.650 178.555 176.870 0.059 0.000 1.078 66 L CA 1.336 56.224 54.840 0.079 0.000 0.780 66 L CB 0.073 42.224 42.059 0.154 0.000 0.939 66 L HN 0.252 nan 8.230 nan 0.000 0.451 67 L N -1.089 120.177 121.223 0.071 0.000 2.515 67 L HA 0.436 4.776 4.340 -0.000 0.000 0.223 67 L C 1.417 178.197 176.870 -0.150 0.000 1.079 67 L CA 0.245 55.030 54.840 -0.092 0.000 0.857 67 L CB -0.710 41.373 42.059 0.041 0.000 1.050 67 L HN 0.444 nan 8.230 nan 0.000 0.476 68 G N 2.080 110.872 108.800 -0.014 0.000 2.569 68 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.259 68 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.259 68 G C 0.157 175.100 174.900 0.070 0.000 1.263 68 G CA 0.331 45.414 45.100 -0.028 0.000 0.928 68 G HN 0.466 nan 8.290 nan 0.000 0.572 69 D N 0.286 120.697 120.400 0.017 0.000 2.349 69 D HA 0.395 5.035 4.640 -0.000 0.000 0.214 69 D C 1.825 178.119 176.300 -0.011 0.000 1.063 69 D CA 1.332 55.367 54.000 0.058 0.000 0.847 69 D CB -0.146 40.678 40.800 0.040 0.000 0.933 69 D HN 2.245 nan 8.370 nan 0.000 0.513 70 G N 0.321 109.062 108.800 -0.098 0.000 2.217 70 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.246 70 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.246 70 G C 1.362 176.234 174.900 -0.047 0.000 0.990 70 G CA 0.816 45.846 45.100 -0.118 0.000 0.627 70 G HN 0.579 nan 8.290 nan 0.000 0.522 71 S N 0.879 116.559 115.700 -0.033 0.000 2.383 71 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 71 S C 1.896 176.528 174.600 0.054 0.000 1.030 71 S CA 1.622 59.832 58.200 0.017 0.000 1.002 71 S CB -0.349 62.857 63.200 0.010 0.000 0.829 71 S HN 0.478 nan 8.310 nan 0.000 0.467 72 N N 0.394 119.090 118.700 -0.007 0.000 2.364 72 N HA -0.042 4.698 4.740 -0.000 0.000 0.183 72 N C 0.377 176.096 175.510 0.349 0.000 1.022 72 N CA 0.973 54.074 53.050 0.086 0.000 0.883 72 N CB -0.315 38.166 38.487 -0.010 0.000 0.965 72 N HN 0.632 nan 8.380 nan 0.000 0.438 73 W N -0.122 121.235 121.300 0.095 0.000 3.239 73 W HA 0.450 5.110 4.660 -0.000 0.000 0.348 73 W C 1.132 177.768 176.519 0.194 0.000 1.183 73 W CA -0.208 57.216 57.345 0.131 0.000 1.819 73 W CB -0.792 28.734 29.460 0.110 0.000 1.091 73 W HN 0.063 nan 8.180 nan 0.000 0.629 74 G N 0.877 109.881 108.800 0.339 0.000 2.143 74 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.248 74 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.248 74 G C 0.009 174.978 174.900 0.116 0.000 0.991 74 G CA 0.278 45.525 45.100 0.245 0.000 0.689 74 G HN 0.193 nan 8.290 nan 0.000 0.522 75 L N -0.822 120.483 121.223 0.137 0.000 2.347 75 L HA 0.789 5.129 4.340 -0.000 0.000 0.268 75 L C -0.147 176.720 176.870 -0.004 0.000 1.019 75 L CA -1.033 53.831 54.840 0.040 0.000 0.806 75 L CB 1.382 43.520 42.059 0.132 0.000 1.339 75 L HN 0.085 nan 8.230 nan 0.000 0.463 76 D N 1.140 121.526 120.400 -0.024 0.000 2.408 76 D HA 0.389 5.029 4.640 -0.000 0.000 0.261 76 D C -1.132 175.162 176.300 -0.009 0.000 1.190 76 D CA -0.226 53.768 54.000 -0.010 0.000 0.910 76 D CB 0.553 41.346 40.800 -0.012 0.000 1.097 76 D HN 0.270 nan 8.370 nan 0.000 0.522 77 L N 2.517 123.719 121.223 -0.035 0.000 2.312 77 L HA 0.498 4.838 4.340 -0.000 0.000 0.281 77 L C 0.542 177.325 176.870 -0.144 0.000 1.070 77 L CA -0.549 54.210 54.840 -0.135 0.000 0.805 77 L CB 1.474 43.430 42.059 -0.171 0.000 1.174 77 L HN 0.313 nan 8.230 nan 0.000 0.434 78 Q N 1.417 121.033 119.800 -0.306 0.000 2.528 78 Q HA 0.592 4.931 4.340 -0.000 0.000 0.289 78 Q C -1.811 173.906 176.000 -0.471 0.000 1.091 78 Q CA -0.756 54.925 55.803 -0.202 0.000 0.797 78 Q CB 2.977 31.673 28.738 -0.071 0.000 1.466 78 Q HN 0.333 nan 8.270 nan 0.000 0.436 79 Y N -0.774 119.467 120.300 -0.099 0.000 2.576 79 Y HA 0.855 5.405 4.550 -0.000 0.000 0.346 79 Y C -0.471 175.377 175.900 -0.086 0.000 1.018 79 Y CA -0.787 57.256 58.100 -0.094 0.000 1.050 79 Y CB 2.425 40.863 38.460 -0.037 0.000 1.280 79 Y HN 0.705 nan 8.280 nan 0.000 0.474 80 A N 0.447 123.308 122.820 0.068 0.000 2.601 80 A HA 0.812 5.132 4.320 -0.000 0.000 0.291 80 A C -2.151 175.451 177.584 0.030 0.000 1.075 80 A CA -0.709 51.342 52.037 0.023 0.000 0.671 80 A CB 1.073 20.047 19.000 -0.044 0.000 1.277 80 A HN 0.444 nan 8.150 nan 0.000 0.417 81 V N 0.727 120.655 119.914 0.024 0.000 2.628 81 V HA 0.585 4.705 4.120 -0.000 0.000 0.306 81 V C -0.123 175.980 176.094 0.014 0.000 1.045 81 V CA -0.393 61.925 62.300 0.030 0.000 0.905 81 V CB 1.753 33.596 31.823 0.035 0.000 0.997 81 V HN 0.870 nan 8.190 nan 0.000 0.436 82 Q N 4.905 124.717 119.800 0.019 0.000 2.456 82 Q HA 0.336 4.676 4.340 -0.000 0.000 0.252 82 Q C -1.939 174.073 176.000 0.021 0.000 1.042 82 Q CA -1.753 54.058 55.803 0.013 0.000 0.766 82 Q CB 1.951 30.692 28.738 0.006 0.000 1.196 82 Q HN 0.469 nan 8.270 nan 0.000 0.504 83 P HA -0.138 nan 4.420 nan 0.000 0.216 83 P C -0.099 177.213 177.300 0.020 0.000 1.150 83 P CA 1.002 64.114 63.100 0.020 0.000 0.843 83 P CB 0.318 32.028 31.700 0.016 0.000 0.787 84 S N -2.454 113.256 115.700 0.017 0.000 2.533 84 S HA 0.484 4.954 4.470 -0.000 0.000 0.271 84 S C -3.022 171.588 174.600 0.015 0.000 1.143 84 S CA -1.702 56.508 58.200 0.016 0.000 0.891 84 S CB 1.273 64.481 63.200 0.014 0.000 1.105 84 S HN -0.270 nan 8.310 nan 0.000 0.468 85 P HA 0.314 nan 4.420 nan 0.000 0.237 85 P C -0.757 176.552 177.300 0.014 0.000 1.788 85 P CA -0.108 63.001 63.100 0.016 0.000 1.061 85 P CB -0.349 31.360 31.700 0.015 0.000 1.967 86 D N 1.317 121.725 120.400 0.014 0.000 2.395 86 D HA 0.332 4.972 4.640 -0.000 0.000 0.226 86 D C 1.119 177.430 176.300 0.018 0.000 1.146 86 D CA 0.429 54.437 54.000 0.014 0.000 0.830 86 D CB 0.039 40.847 40.800 0.013 0.000 0.958 86 D HN 0.350 nan 8.370 nan 0.000 0.501 87 G N 0.081 108.894 108.800 0.022 0.000 2.697 87 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.684 87 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.684 87 G C 0.493 175.411 174.900 0.030 0.000 1.274 87 G CA -0.865 44.253 45.100 0.029 0.000 0.806 87 G HN 0.129 nan 8.290 nan 0.000 0.644 88 L N 0.991 122.239 121.223 0.041 0.000 2.127 88 L HA -0.083 4.257 4.340 -0.000 0.000 0.211 88 L C 3.209 180.098 176.870 0.032 0.000 1.089 88 L CA 2.067 56.928 54.840 0.035 0.000 0.757 88 L CB -0.706 41.392 42.059 0.064 0.000 0.899 88 L HN 0.903 nan 8.230 nan 0.000 0.434 89 A N -0.509 122.352 122.820 0.067 0.000 2.070 89 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 89 A C 2.257 179.919 177.584 0.131 0.000 1.159 89 A CA 1.282 53.404 52.037 0.142 0.000 0.656 89 A CB -0.446 18.608 19.000 0.089 0.000 0.800 89 A HN 0.478 nan 8.150 nan 0.000 0.453 90 Q N -0.856 118.973 119.800 0.049 0.000 2.226 90 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 90 Q C 2.326 178.312 176.000 -0.022 0.000 0.975 90 Q CA 0.971 56.789 55.803 0.026 0.000 0.866 90 Q CB -0.355 28.388 28.738 0.008 0.000 0.915 90 Q HN 0.735 nan 8.270 nan 0.000 0.440 91 A N 0.177 122.932 122.820 -0.107 0.000 1.958 91 A HA -0.214 4.106 4.320 -0.000 0.000 0.221 91 A C 1.601 178.983 177.584 -0.336 0.000 1.178 91 A CA 1.418 53.292 52.037 -0.271 0.000 0.642 91 A CB -0.842 17.894 19.000 -0.440 0.000 0.816 91 A HN 0.411 nan 8.150 nan 0.000 0.453 92 F N -0.472 119.468 119.950 -0.017 0.000 2.407 92 F HA 0.036 4.563 4.527 -0.000 0.000 0.299 92 F C 1.997 177.796 175.800 -0.003 0.000 1.097 92 F CA 0.734 58.725 58.000 -0.015 0.000 1.422 92 F CB -0.155 38.806 39.000 -0.065 0.000 1.067 92 F HN 0.117 nan 8.300 nan 0.000 0.539 93 L N -0.623 120.673 121.223 0.122 0.000 2.084 93 L HA -0.101 4.239 4.340 -0.000 0.000 0.202 93 L C 2.293 179.191 176.870 0.047 0.000 1.074 93 L CA 1.011 55.897 54.840 0.077 0.000 0.757 93 L CB -0.664 41.426 42.059 0.052 0.000 0.918 93 L HN 0.040 nan 8.230 nan 0.000 0.444 94 I N 0.433 121.011 120.570 0.013 0.000 2.315 94 I HA -0.242 3.928 4.170 -0.000 0.000 0.251 94 I C 1.995 178.116 176.117 0.007 0.000 1.125 94 I CA 1.624 62.923 61.300 -0.002 0.000 1.392 94 I CB -0.406 37.574 38.000 -0.033 0.000 1.065 94 I HN 0.292 nan 8.210 nan 0.000 0.424 95 G N -0.745 108.060 108.800 0.009 0.000 3.337 95 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.246 95 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.246 95 G C 1.186 176.187 174.900 0.169 0.000 1.131 95 G CA -0.141 44.999 45.100 0.066 0.000 0.773 95 G HN 0.380 nan 8.290 nan 0.000 0.544 96 E N 1.326 121.602 120.200 0.125 0.000 2.058 96 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 96 E C 2.571 179.234 176.600 0.104 0.000 0.997 96 E CA 1.832 58.303 56.400 0.119 0.000 0.801 96 E CB 0.002 29.750 29.700 0.081 0.000 0.746 96 E HN 0.478 nan 8.360 nan 0.000 0.450 97 S N -0.210 115.551 115.700 0.102 0.000 2.414 97 S HA -0.134 4.336 4.470 -0.000 0.000 0.227 97 S C 1.903 176.562 174.600 0.099 0.000 1.022 97 S CA 0.594 58.842 58.200 0.081 0.000 0.958 97 S CB -0.627 62.614 63.200 0.068 0.000 0.797 97 S HN 0.474 nan 8.310 nan 0.000 0.493 98 F N 2.192 122.147 119.950 0.008 0.000 2.269 98 F HA 0.117 4.644 4.527 -0.000 0.000 0.301 98 F C 1.655 177.461 175.800 0.010 0.000 1.082 98 F CA 1.000 59.001 58.000 0.001 0.000 1.360 98 F CB -0.264 38.728 39.000 -0.014 0.000 1.041 98 F HN 0.170 nan 8.300 nan 0.000 0.512 99 I N -0.133 120.403 120.570 -0.057 0.000 2.400 99 I HA 0.055 4.224 4.170 -0.000 0.000 0.248 99 I C 2.129 178.167 176.117 -0.132 0.000 1.109 99 I CA 0.802 62.020 61.300 -0.136 0.000 1.425 99 I CB -1.084 36.979 38.000 0.104 0.000 1.094 99 I HN 0.413 nan 8.210 nan 0.000 0.425 100 G N 1.497 110.262 108.800 -0.057 0.000 2.591 100 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.298 100 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.298 100 G C 0.396 175.280 174.900 -0.027 0.000 1.195 100 G CA 0.479 45.552 45.100 -0.045 0.000 0.989 100 G HN 0.363 nan 8.290 nan 0.000 0.551 101 N N 2.495 121.175 118.700 -0.034 0.000 2.380 101 N HA 0.232 4.972 4.740 -0.000 0.000 0.255 101 N C -0.520 174.980 175.510 -0.016 0.000 1.158 101 N CA 0.185 53.225 53.050 -0.017 0.000 0.878 101 N CB 0.295 38.772 38.487 -0.016 0.000 1.138 101 N HN 0.461 nan 8.380 nan 0.000 0.509 102 D N 0.150 120.534 120.400 -0.026 0.000 2.440 102 D HA 0.347 4.987 4.640 -0.000 0.000 0.258 102 D C 0.799 177.113 176.300 0.023 0.000 1.092 102 D CA -0.445 53.544 54.000 -0.019 0.000 1.016 102 D CB 1.831 42.594 40.800 -0.063 0.000 1.141 102 D HN -0.080 nan 8.370 nan 0.000 0.552 103 L N 0.368 121.613 121.223 0.038 0.000 2.464 103 L HA 0.264 4.604 4.340 -0.000 0.000 0.264 103 L C 0.960 177.895 176.870 0.107 0.000 1.199 103 L CA 0.190 55.080 54.840 0.082 0.000 0.818 103 L CB 0.606 42.712 42.059 0.078 0.000 1.102 103 L HN 0.472 nan 8.230 nan 0.000 0.473 104 S N 0.381 116.184 115.700 0.171 0.000 2.776 104 S HA 0.952 5.422 4.470 -0.000 0.000 0.292 104 S C -1.108 173.596 174.600 0.173 0.000 1.187 104 S CA -0.405 57.914 58.200 0.198 0.000 0.834 104 S CB 2.146 65.525 63.200 0.298 0.000 1.199 104 S HN 0.887 nan 8.310 nan 0.000 0.514 105 A N -0.009 122.879 122.820 0.114 0.000 2.566 105 A HA 0.748 5.068 4.320 -0.000 0.000 0.297 105 A C -1.937 175.650 177.584 0.005 0.000 1.059 105 A CA -0.561 51.402 52.037 -0.122 0.000 0.691 105 A CB 1.484 20.156 19.000 -0.548 0.000 1.282 105 A HN 1.540 nan 8.150 nan 0.000 0.401 106 L N 2.082 123.338 121.223 0.055 0.000 2.385 106 L HA 0.877 5.217 4.340 -0.000 0.000 0.273 106 L C -1.405 175.547 176.870 0.137 0.000 0.990 106 L CA -0.625 54.301 54.840 0.143 0.000 0.821 106 L CB 1.809 44.075 42.059 0.346 0.000 1.279 106 L HN 1.004 nan 8.230 nan 0.000 0.412 107 V N 6.098 126.065 119.914 0.088 0.000 2.760 107 V HA 0.546 4.666 4.120 -0.000 0.000 0.309 107 V C -0.719 175.460 176.094 0.142 0.000 1.077 107 V CA -0.656 61.713 62.300 0.114 0.000 0.910 107 V CB 2.182 34.054 31.823 0.083 0.000 1.008 107 V HN 0.758 nan 8.190 nan 0.000 0.424 108 L N 5.579 126.921 121.223 0.198 0.000 2.371 108 L HA 0.414 4.754 4.340 -0.000 0.000 0.272 108 L C 1.802 178.762 176.870 0.151 0.000 1.124 108 L CA 0.394 55.340 54.840 0.177 0.000 0.816 108 L CB 0.966 43.161 42.059 0.227 0.000 1.129 108 L HN 0.813 nan 8.230 nan 0.000 0.448 109 G N 0.958 109.822 108.800 0.107 0.000 2.535 109 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 109 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 109 G C 0.649 175.621 174.900 0.120 0.000 1.122 109 G CA 0.593 45.756 45.100 0.105 0.000 0.769 109 G HN 0.868 nan 8.290 nan 0.000 0.549 110 D N -0.950 119.510 120.400 0.099 0.000 2.501 110 D HA 0.064 4.704 4.640 -0.000 0.000 0.226 110 D C -0.007 176.293 176.300 -0.001 0.000 1.198 110 D CA -0.600 53.429 54.000 0.049 0.000 0.830 110 D CB -0.742 40.075 40.800 0.027 0.000 1.014 110 D HN 0.141 nan 8.370 nan 0.000 0.496 111 N N 0.662 119.396 118.700 0.057 0.000 2.430 111 N HA 0.443 5.183 4.740 -0.000 0.000 0.292 111 N C -1.232 174.233 175.510 -0.076 0.000 1.051 111 N CA -0.623 52.420 53.050 -0.011 0.000 0.917 111 N CB 2.204 40.809 38.487 0.196 0.000 1.164 111 N HN 0.111 nan 8.380 nan 0.000 0.484 112 L N 3.442 124.483 121.223 -0.303 0.000 2.406 112 L HA 0.466 4.806 4.340 -0.000 0.000 0.272 112 L C -1.712 174.989 176.870 -0.282 0.000 0.980 112 L CA -0.699 54.031 54.840 -0.184 0.000 0.831 112 L CB 0.987 42.884 42.059 -0.271 0.000 1.253 112 L HN 0.552 nan 8.230 nan 0.000 0.406 113 Y N 4.357 124.689 120.300 0.054 0.000 2.364 113 Y HA 0.507 5.056 4.550 -0.000 0.000 0.340 113 Y C -0.947 174.879 175.900 -0.124 0.000 0.975 113 Y CA -0.466 57.544 58.100 -0.149 0.000 1.089 113 Y CB 1.954 40.157 38.460 -0.428 0.000 1.192 113 Y HN 0.509 nan 8.280 nan 0.000 0.454 114 Y N 1.354 121.613 120.300 -0.068 0.000 2.504 114 Y HA 0.824 5.374 4.550 -0.000 0.000 0.344 114 Y C -0.512 175.483 175.900 0.158 0.000 1.023 114 Y CA -0.796 57.337 58.100 0.055 0.000 1.020 114 Y CB 2.254 40.856 38.460 0.236 0.000 1.282 114 Y HN 0.756 nan 8.280 nan 0.000 0.454 115 G N 2.752 111.065 108.800 -0.812 0.000 2.352 115 G HA2 0.163 4.123 3.960 -0.000 0.000 0.303 115 G HA3 0.163 4.123 3.960 -0.000 0.000 0.303 115 G C -2.279 172.533 174.900 -0.147 0.000 1.593 115 G CA -1.210 43.633 45.100 -0.428 0.000 0.963 115 G HN 1.030 nan 8.290 nan 0.000 0.685 116 H N 0.888 119.809 119.070 -0.247 0.000 2.964 116 H HA 0.415 4.971 4.556 -0.000 0.000 0.328 116 H C 1.005 176.376 175.328 0.071 0.000 1.030 116 H CA 1.884 57.874 56.048 -0.097 0.000 1.445 116 H CB 0.730 30.409 29.762 -0.137 0.000 1.449 116 H HN 0.675 nan 8.280 nan 0.000 0.581 117 D N 3.028 123.083 120.400 -0.575 0.000 3.046 117 D HA -0.277 4.363 4.640 -0.000 0.000 0.210 117 D C 1.020 177.385 176.300 0.109 0.000 1.124 117 D CA 0.976 54.795 54.000 -0.302 0.000 0.986 117 D CB -1.586 39.022 40.800 -0.319 0.000 1.118 117 D HN 0.516 nan 8.370 nan 0.000 0.416 118 F N 0.761 120.750 119.950 0.066 0.000 2.167 118 F HA -0.280 4.247 4.527 -0.000 0.000 0.301 118 F C 2.174 177.980 175.800 0.010 0.000 1.066 118 F CA 2.845 60.867 58.000 0.037 0.000 1.285 118 F CB -0.677 38.336 39.000 0.022 0.000 1.032 118 F HN 0.563 nan 8.300 nan 0.000 0.495 119 H N -1.613 117.378 119.070 -0.132 0.000 2.436 119 H HA -0.029 4.527 4.556 -0.000 0.000 0.294 119 H C 1.947 177.144 175.328 -0.219 0.000 1.048 119 H CA 1.256 57.156 56.048 -0.246 0.000 1.353 119 H CB -0.034 29.655 29.762 -0.122 0.000 1.414 119 H HN 0.214 nan 8.280 nan 0.000 0.536 120 E N 1.040 121.335 120.200 0.158 0.000 2.051 120 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 120 E C 2.219 178.748 176.600 -0.118 0.000 0.991 120 E CA 0.986 57.386 56.400 0.000 0.000 0.799 120 E CB -0.369 29.365 29.700 0.057 0.000 0.748 120 E HN 0.377 nan 8.360 nan 0.000 0.449 121 L N 0.465 121.625 121.223 -0.105 0.000 2.021 121 L HA -0.229 4.111 4.340 -0.000 0.000 0.215 121 L C 2.020 178.717 176.870 -0.288 0.000 1.074 121 L CA 1.733 56.480 54.840 -0.154 0.000 0.760 121 L CB -0.478 41.469 42.059 -0.188 0.000 0.889 121 L HN 0.183 nan 8.230 nan 0.000 0.433 122 L N -1.158 119.762 121.223 -0.505 0.000 2.046 122 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 122 L C 2.516 179.140 176.870 -0.409 0.000 1.077 122 L CA 1.311 55.844 54.840 -0.512 0.000 0.747 122 L CB -1.330 40.372 42.059 -0.594 0.000 0.896 122 L HN 0.486 nan 8.230 nan 0.000 0.432 123 G N -0.962 107.625 108.800 -0.356 0.000 2.422 123 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 123 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 123 G C 1.703 176.456 174.900 -0.244 0.000 1.146 123 G CA 0.926 45.852 45.100 -0.289 0.000 0.769 123 G HN 0.358 nan 8.290 nan 0.000 0.547 124 S N 1.258 116.829 115.700 -0.215 0.000 2.359 124 S HA -0.137 4.333 4.470 -0.000 0.000 0.222 124 S C 2.826 177.266 174.600 -0.267 0.000 1.038 124 S CA 1.529 59.617 58.200 -0.186 0.000 1.051 124 S CB -0.622 62.493 63.200 -0.142 0.000 0.944 124 S HN 0.616 nan 8.310 nan 0.000 0.433 125 A N 0.881 123.458 122.820 -0.405 0.000 1.883 125 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 125 A C 2.307 179.530 177.584 -0.601 0.000 1.186 125 A CA 2.038 53.702 52.037 -0.621 0.000 0.624 125 A CB -1.154 17.215 19.000 -1.051 0.000 0.822 125 A HN 0.457 nan 8.150 nan 0.000 0.444 126 S N -0.869 114.473 115.700 -0.598 0.000 2.400 126 S HA -0.204 4.266 4.470 -0.000 0.000 0.232 126 S C 1.942 176.482 174.600 -0.100 0.000 1.025 126 S CA 1.718 59.791 58.200 -0.212 0.000 0.993 126 S CB -0.300 62.870 63.200 -0.050 0.000 0.808 126 S HN 0.692 nan 8.310 nan 0.000 0.478 127 Q N 0.067 119.781 119.800 -0.142 0.000 2.403 127 Q HA 0.171 4.511 4.340 -0.000 0.000 0.203 127 Q C 0.176 176.131 176.000 -0.074 0.000 0.932 127 Q CA 0.146 55.898 55.803 -0.084 0.000 0.945 127 Q CB 0.328 29.015 28.738 -0.084 0.000 1.045 127 Q HN 0.377 nan 8.270 nan 0.000 0.511 128 R N 0.510 120.950 120.500 -0.100 0.000 2.441 128 R HA 0.155 4.495 4.340 -0.000 0.000 0.284 128 R C 0.353 176.630 176.300 -0.038 0.000 1.070 128 R CA 0.173 56.227 56.100 -0.077 0.000 1.047 128 R CB 0.641 30.877 30.300 -0.106 0.000 1.016 128 R HN 0.205 nan 8.270 nan 0.000 0.477 129 Q N 0.220 120.007 119.800 -0.022 0.000 2.159 129 Q HA 0.100 4.440 4.340 -0.000 0.000 0.217 129 Q C -0.285 175.724 176.000 0.015 0.000 0.818 129 Q CA 0.032 55.836 55.803 0.002 0.000 1.008 129 Q CB 1.562 30.301 28.738 0.001 0.000 1.148 129 Q HN 0.539 nan 8.270 nan 0.000 0.491 130 T N -1.324 113.236 114.554 0.009 0.000 3.012 130 T HA 0.562 4.912 4.350 -0.000 0.000 0.330 130 T C -0.180 174.539 174.700 0.032 0.000 1.321 130 T CA 0.426 62.546 62.100 0.034 0.000 1.067 130 T CB 1.410 70.293 68.868 0.025 0.000 1.235 130 T HN 0.470 nan 8.240 nan 0.000 0.479 131 G N 2.030 110.889 108.800 0.097 0.000 2.632 131 G HA2 0.414 4.373 3.960 -0.000 0.000 0.224 131 G HA3 0.414 4.373 3.960 -0.000 0.000 0.224 131 G C -0.184 174.620 174.900 -0.161 0.000 1.341 131 G CA -0.238 44.916 45.100 0.090 0.000 0.880 131 G HN 1.865 nan 8.290 nan 0.000 0.566 132 A N -1.110 121.463 122.820 -0.412 0.000 2.454 132 A HA 0.959 5.279 4.320 -0.000 0.000 0.302 132 A C -0.041 177.325 177.584 -0.362 0.000 1.079 132 A CA 0.645 52.351 52.037 -0.552 0.000 0.731 132 A CB 1.824 20.207 19.000 -1.028 0.000 1.299 132 A HN 2.000 nan 8.150 nan 0.000 0.413 133 S N -0.300 115.189 115.700 -0.352 0.000 2.526 133 S HA 0.760 5.230 4.470 -0.000 0.000 0.293 133 S C -0.249 174.115 174.600 -0.392 0.000 1.092 133 S CA -0.332 57.646 58.200 -0.371 0.000 0.980 133 S CB 1.515 64.450 63.200 -0.442 0.000 1.048 133 S HN 1.742 nan 8.310 nan 0.000 0.483 134 V N -0.709 118.928 119.914 -0.462 0.000 3.158 134 V HA 0.853 4.973 4.120 -0.000 0.000 0.311 134 V C -1.637 174.047 176.094 -0.683 0.000 1.181 134 V CA -1.088 60.973 62.300 -0.398 0.000 1.054 134 V CB 1.258 33.035 31.823 -0.078 0.000 1.085 134 V HN 0.721 nan 8.190 nan 0.000 0.446 135 F N 0.139 120.028 119.950 -0.103 0.000 2.577 135 F HA 0.933 5.460 4.527 -0.000 0.000 0.318 135 F C 0.400 176.172 175.800 -0.047 0.000 1.065 135 F CA -0.269 57.680 58.000 -0.085 0.000 0.929 135 F CB 2.244 41.153 39.000 -0.152 0.000 1.237 135 F HN 0.922 nan 8.300 nan 0.000 0.468 136 A N 1.867 124.842 122.820 0.258 0.000 2.365 136 A HA 0.754 5.074 4.320 -0.000 0.000 0.318 136 A C -2.324 175.540 177.584 0.466 0.000 1.091 136 A CA -0.641 51.578 52.037 0.304 0.000 0.763 136 A CB 1.108 20.326 19.000 0.363 0.000 1.248 136 A HN 0.735 nan 8.150 nan 0.000 0.442 137 Y N 2.393 122.867 120.300 0.289 0.000 2.332 137 Y HA 0.326 4.876 4.550 -0.000 0.000 0.325 137 Y C -0.031 175.966 175.900 0.163 0.000 1.054 137 Y CA -0.548 57.711 58.100 0.265 0.000 1.119 137 Y CB 1.049 39.565 38.460 0.093 0.000 1.168 137 Y HN 0.866 nan 8.280 nan 0.000 0.439 138 H N 5.328 124.157 119.070 -0.402 0.000 3.001 138 H HA 0.423 4.979 4.556 -0.000 0.000 0.334 138 H C -0.754 174.353 175.328 -0.368 0.000 1.034 138 H CA 1.364 56.966 56.048 -0.743 0.000 1.420 138 H CB 0.569 29.883 29.762 -0.746 0.000 1.405 138 H HN 0.612 nan 8.280 nan 0.000 0.593 139 V N 3.156 122.962 119.914 -0.181 0.000 3.159 139 V HA 0.175 4.295 4.120 -0.000 0.000 0.308 139 V C 0.686 176.813 176.094 0.055 0.000 1.190 139 V CA -0.984 61.361 62.300 0.075 0.000 1.037 139 V CB 1.624 33.547 31.823 0.166 0.000 1.060 139 V HN 0.609 nan 8.190 nan 0.000 0.437 140 L N 1.077 122.362 121.223 0.104 0.000 2.156 140 L HA 0.236 4.576 4.340 -0.000 0.000 0.208 140 L C 0.597 177.511 176.870 0.074 0.000 1.095 140 L CA 1.997 56.886 54.840 0.083 0.000 0.770 140 L CB -0.377 41.725 42.059 0.071 0.000 0.914 140 L HN 0.993 nan 8.230 nan 0.000 0.439 141 D N -1.590 118.880 120.400 0.116 0.000 2.412 141 D HA 0.257 4.897 4.640 -0.000 0.000 0.276 141 D C -2.164 174.251 176.300 0.192 0.000 1.196 141 D CA -2.027 52.041 54.000 0.113 0.000 0.905 141 D CB 0.523 41.369 40.800 0.076 0.000 1.081 141 D HN 0.085 nan 8.370 nan 0.000 0.502 142 P HA -0.185 nan 4.420 nan 0.000 0.217 142 P C 1.548 178.965 177.300 0.196 0.000 1.150 142 P CA 1.158 64.392 63.100 0.224 0.000 0.832 142 P CB 0.311 32.076 31.700 0.109 0.000 0.787 143 E N 1.217 121.474 120.200 0.095 0.000 2.253 143 E HA -0.245 4.105 4.350 -0.000 0.000 0.202 143 E C 1.669 178.261 176.600 -0.013 0.000 1.014 143 E CA 1.357 57.782 56.400 0.043 0.000 0.823 143 E CB -0.941 28.770 29.700 0.018 0.000 0.736 143 E HN 0.305 nan 8.360 nan 0.000 0.478 144 R N -0.681 119.757 120.500 -0.103 0.000 2.299 144 R HA 0.118 4.458 4.340 -0.000 0.000 0.197 144 R C 0.132 176.082 176.300 -0.583 0.000 0.971 144 R CA 0.377 56.244 56.100 -0.389 0.000 1.030 144 R CB 0.159 30.094 30.300 -0.608 0.000 0.932 144 R HN 0.214 nan 8.270 nan 0.000 0.477 145 Y N -1.624 118.744 120.300 0.113 0.000 2.662 145 Y HA 0.433 4.983 4.550 -0.000 0.000 0.335 145 Y C 0.870 176.851 175.900 0.136 0.000 1.066 145 Y CA -1.425 56.770 58.100 0.158 0.000 1.116 145 Y CB 0.732 39.334 38.460 0.236 0.000 1.308 145 Y HN -0.142 nan 8.280 nan 0.000 0.502 146 G N 0.798 109.813 108.800 0.360 0.000 2.313 146 G HA2 0.399 4.359 3.960 -0.000 0.000 0.250 146 G HA3 0.399 4.359 3.960 -0.000 0.000 0.250 146 G C -0.983 174.053 174.900 0.226 0.000 1.281 146 G CA -0.120 45.124 45.100 0.240 0.000 0.917 146 G HN 0.333 nan 8.290 nan 0.000 0.501 147 V N 3.078 123.087 119.914 0.159 0.000 2.581 147 V HA 0.544 4.664 4.120 -0.000 0.000 0.303 147 V C 0.099 176.232 176.094 0.065 0.000 1.041 147 V CA -0.818 61.562 62.300 0.133 0.000 0.907 147 V CB 1.667 33.559 31.823 0.116 0.000 0.994 147 V HN 0.611 nan 8.190 nan 0.000 0.442 148 V N 4.237 124.169 119.914 0.030 0.000 2.555 148 V HA 0.641 4.761 4.120 -0.000 0.000 0.302 148 V C -0.413 175.535 176.094 -0.243 0.000 1.038 148 V CA -0.262 61.955 62.300 -0.138 0.000 0.887 148 V CB 1.781 33.457 31.823 -0.246 0.000 0.991 148 V HN 1.052 nan 8.190 nan 0.000 0.434 149 E N 4.579 124.598 120.200 -0.303 0.000 2.202 149 E HA 0.590 4.940 4.350 -0.000 0.000 0.272 149 E C -1.790 174.580 176.600 -0.383 0.000 0.951 149 E CA -0.578 55.699 56.400 -0.204 0.000 0.813 149 E CB 1.685 31.351 29.700 -0.057 0.000 1.151 149 E HN 0.616 nan 8.360 nan 0.000 0.398 150 F N 1.475 121.427 119.950 0.003 0.000 2.593 150 F HA 0.266 4.793 4.527 -0.000 0.000 0.320 150 F C 0.120 175.916 175.800 -0.005 0.000 1.060 150 F CA -0.877 57.109 58.000 -0.023 0.000 0.940 150 F CB 1.329 40.288 39.000 -0.068 0.000 1.268 150 F HN 0.444 nan 8.300 nan 0.000 0.475 151 D N -0.302 120.214 120.400 0.194 0.000 2.466 151 D HA 0.127 4.767 4.640 -0.000 0.000 0.262 151 D C 0.619 176.977 176.300 0.097 0.000 1.177 151 D CA -0.558 53.509 54.000 0.112 0.000 1.035 151 D CB 0.433 41.276 40.800 0.071 0.000 1.105 151 D HN 0.420 nan 8.370 nan 0.000 0.551 152 Q N -0.238 119.599 119.800 0.062 0.000 2.449 152 Q HA -0.035 4.305 4.340 -0.000 0.000 0.214 152 Q C 1.415 177.430 176.000 0.025 0.000 0.986 152 Q CA 1.433 57.260 55.803 0.040 0.000 0.893 152 Q CB -0.577 28.180 28.738 0.031 0.000 0.940 152 Q HN 0.745 nan 8.270 nan 0.000 0.477 153 G N -0.523 108.297 108.800 0.033 0.000 3.277 153 G HA2 0.352 4.312 3.960 -0.000 0.000 0.243 153 G HA3 0.352 4.312 3.960 -0.000 0.000 0.243 153 G C 0.875 175.782 174.900 0.012 0.000 1.107 153 G CA 0.128 45.239 45.100 0.018 0.000 0.771 153 G HN 0.437 nan 8.290 nan 0.000 0.544 154 G N 0.358 109.170 108.800 0.018 0.000 2.159 154 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.256 154 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.256 154 G C 0.392 175.365 174.900 0.122 0.000 0.977 154 G CA 0.637 45.718 45.100 -0.031 0.000 0.652 154 G HN 0.886 nan 8.290 nan 0.000 0.531 155 K N 0.490 120.989 120.400 0.166 0.000 2.143 155 K HA 0.758 5.077 4.320 -0.000 0.000 0.272 155 K C 0.589 177.310 176.600 0.201 0.000 1.001 155 K CA -0.060 56.326 56.287 0.165 0.000 0.915 155 K CB 1.184 33.730 32.500 0.076 0.000 1.047 155 K HN 0.745 nan 8.250 nan 0.000 0.458 156 A N 4.760 127.634 122.820 0.089 0.000 2.409 156 A HA 0.280 4.600 4.320 -0.000 0.000 0.262 156 A C 0.793 178.319 177.584 -0.097 0.000 1.113 156 A CA -0.556 51.386 52.037 -0.158 0.000 0.790 156 A CB -0.453 18.415 19.000 -0.220 0.000 1.046 156 A HN 0.938 nan 8.150 nan 0.000 0.496 157 I N -0.064 120.433 120.570 -0.122 0.000 4.403 157 I HA 0.304 4.474 4.170 -0.000 0.000 0.331 157 I C 0.279 176.358 176.117 -0.063 0.000 1.327 157 I CA 0.412 61.675 61.300 -0.061 0.000 1.175 157 I CB 0.058 38.044 38.000 -0.024 0.000 1.165 157 I HN 0.563 nan 8.210 nan 0.000 0.413 158 S N 0.869 116.510 115.700 -0.099 0.000 2.587 158 S HA 0.710 5.180 4.470 -0.000 0.000 0.269 158 S C -1.339 173.219 174.600 -0.071 0.000 1.154 158 S CA -0.772 57.391 58.200 -0.063 0.000 0.824 158 S CB 2.088 65.267 63.200 -0.035 0.000 1.118 158 S HN 0.214 nan 8.310 nan 0.000 0.462 159 L N 1.010 122.216 121.223 -0.028 0.000 2.409 159 L HA 0.648 4.987 4.340 -0.000 0.000 0.272 159 L C -0.862 176.019 176.870 0.019 0.000 0.980 159 L CA -0.417 54.420 54.840 -0.005 0.000 0.826 159 L CB 2.137 44.204 42.059 0.012 0.000 1.268 159 L HN 0.816 nan 8.230 nan 0.000 0.407 160 E N 1.824 122.045 120.200 0.035 0.000 2.272 160 E HA 0.337 4.687 4.350 -0.000 0.000 0.269 160 E C -1.355 175.285 176.600 0.066 0.000 0.877 160 E CA -0.866 55.560 56.400 0.043 0.000 0.755 160 E CB 3.125 32.847 29.700 0.037 0.000 1.192 160 E HN 0.360 nan 8.360 nan 0.000 0.422 161 E N 2.373 122.611 120.200 0.063 0.000 2.200 161 E HA 0.109 4.459 4.350 -0.000 0.000 0.283 161 E C -0.963 175.675 176.600 0.064 0.000 1.015 161 E CA -0.348 56.100 56.400 0.079 0.000 0.819 161 E CB 0.497 30.239 29.700 0.070 0.000 1.081 161 E HN 0.376 nan 8.360 nan 0.000 0.397 162 K N 3.552 123.995 120.400 0.072 0.000 3.540 162 K HA -0.151 4.169 4.320 -0.000 0.000 0.274 162 K C -2.200 174.419 176.600 0.033 0.000 0.890 162 K CA 0.592 56.903 56.287 0.040 0.000 0.701 162 K CB -1.208 31.300 32.500 0.013 0.000 1.523 162 K HN 0.538 nan 8.250 nan 0.000 0.450 163 P HA -0.019 nan 4.420 nan 0.000 0.275 163 P C 0.929 178.245 177.300 0.027 0.000 1.227 163 P CA -0.184 62.936 63.100 0.034 0.000 0.781 163 P CB 0.816 32.541 31.700 0.042 0.000 0.906 164 L N 1.163 122.398 121.223 0.020 0.000 2.141 164 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 164 L C 0.958 177.840 176.870 0.021 0.000 1.094 164 L CA 1.625 56.475 54.840 0.017 0.000 0.763 164 L CB -0.400 41.667 42.059 0.013 0.000 0.908 164 L HN 0.468 nan 8.230 nan 0.000 0.437 165 E N 0.302 120.516 120.200 0.024 0.000 2.683 165 E HA 0.264 4.614 4.350 -0.000 0.000 0.224 165 E C -2.284 174.336 176.600 0.034 0.000 1.046 165 E CA -1.867 54.549 56.400 0.027 0.000 0.811 165 E CB 1.036 30.751 29.700 0.024 0.000 1.296 165 E HN 0.060 nan 8.360 nan 0.000 0.421 166 P HA -0.016 nan 4.420 nan 0.000 0.266 166 P C 0.138 177.467 177.300 0.049 0.000 1.195 166 P CA 0.063 63.192 63.100 0.049 0.000 0.768 166 P CB 0.803 32.536 31.700 0.054 0.000 0.838 167 K N 0.397 120.828 120.400 0.052 0.000 2.426 167 K HA 0.121 4.441 4.320 -0.000 0.000 0.193 167 K C 0.819 177.467 176.600 0.080 0.000 1.028 167 K CA 0.292 56.612 56.287 0.056 0.000 1.047 167 K CB 0.177 32.704 32.500 0.045 0.000 0.821 167 K HN 0.617 nan 8.250 nan 0.000 0.513 168 S N -1.111 114.643 115.700 0.090 0.000 2.727 168 S HA 0.271 4.741 4.470 -0.000 0.000 0.278 168 S C -0.619 174.012 174.600 0.051 0.000 1.186 168 S CA -1.007 57.268 58.200 0.124 0.000 0.836 168 S CB 0.816 64.166 63.200 0.251 0.000 1.186 168 S HN -0.056 nan 8.310 nan 0.000 0.499 169 N N -0.033 118.634 118.700 -0.055 0.000 2.251 169 N HA 0.244 4.984 4.740 -0.000 0.000 0.217 169 N C -1.484 173.710 175.510 -0.527 0.000 1.124 169 N CA 0.173 52.999 53.050 -0.373 0.000 0.843 169 N CB -0.045 37.984 38.487 -0.765 0.000 1.024 169 N HN 0.527 nan 8.380 nan 0.000 0.501 170 Y N 0.892 121.170 120.300 -0.037 0.000 2.353 170 Y HA 0.487 5.037 4.550 -0.000 0.000 0.340 170 Y C 0.507 176.463 175.900 0.094 0.000 0.972 170 Y CA -0.841 57.299 58.100 0.067 0.000 1.157 170 Y CB 1.084 39.693 38.460 0.249 0.000 1.157 170 Y HN -0.058 nan 8.280 nan 0.000 0.495 171 A N 3.015 125.953 122.820 0.197 0.000 2.293 171 A HA 0.699 5.019 4.320 -0.000 0.000 0.302 171 A C -0.823 176.815 177.584 0.090 0.000 1.119 171 A CA -0.655 51.477 52.037 0.158 0.000 0.823 171 A CB 0.622 19.660 19.000 0.062 0.000 1.097 171 A HN 0.511 nan 8.150 nan 0.000 0.491 172 V N 2.545 122.505 119.914 0.077 0.000 2.364 172 V HA 0.358 4.478 4.120 -0.000 0.000 0.272 172 V C 0.963 176.977 176.094 -0.134 0.000 1.036 172 V CA -0.012 62.302 62.300 0.024 0.000 0.880 172 V CB 0.762 32.666 31.823 0.135 0.000 0.991 172 V HN 1.114 nan 8.190 nan 0.000 0.460 173 T N 1.825 116.102 114.554 -0.463 0.000 2.788 173 T HA 0.302 4.652 4.350 -0.000 0.000 0.287 173 T C 1.099 175.595 174.700 -0.341 0.000 1.007 173 T CA 0.083 61.698 62.100 -0.809 0.000 1.005 173 T CB 1.176 69.174 68.868 -1.451 0.000 1.012 173 T HN 0.813 nan 8.240 nan 0.000 0.530 174 G N 0.441 109.216 108.800 -0.042 0.000 3.392 174 G HA2 0.420 4.380 3.960 -0.000 0.000 0.247 174 G HA3 0.420 4.380 3.960 -0.000 0.000 0.247 174 G C -0.437 174.329 174.900 -0.224 0.000 1.161 174 G CA -0.326 44.760 45.100 -0.023 0.000 1.739 174 G HN 0.699 nan 8.290 nan 0.000 0.619 175 L N 0.341 121.186 121.223 -0.630 0.000 2.406 175 L HA 0.714 5.054 4.340 -0.000 0.000 0.272 175 L C -1.800 174.718 176.870 -0.587 0.000 0.980 175 L CA -1.621 52.978 54.840 -0.403 0.000 0.831 175 L CB 1.192 43.123 42.059 -0.212 0.000 1.253 175 L HN 0.152 nan 8.230 nan 0.000 0.406 176 Y N 4.389 124.647 120.300 -0.070 0.000 2.442 176 Y HA 0.659 5.209 4.550 -0.000 0.000 0.344 176 Y C -0.988 174.620 175.900 -0.487 0.000 0.976 176 Y CA -0.766 57.211 58.100 -0.205 0.000 1.040 176 Y CB 1.801 40.175 38.460 -0.143 0.000 1.228 176 Y HN 0.373 nan 8.280 nan 0.000 0.451 177 F N 2.398 122.116 119.950 -0.387 0.000 2.458 177 F HA 0.609 5.136 4.527 -0.000 0.000 0.336 177 F C -0.738 174.702 175.800 -0.599 0.000 1.114 177 F CA -1.283 56.520 58.000 -0.329 0.000 0.987 177 F CB 0.980 39.855 39.000 -0.207 0.000 1.130 177 F HN 0.374 nan 8.300 nan 0.000 0.458 178 Y N 0.746 121.095 120.300 0.082 0.000 2.576 178 Y HA 0.361 4.911 4.550 -0.000 0.000 0.346 178 Y C -0.161 175.752 175.900 0.021 0.000 1.018 178 Y CA -1.312 56.762 58.100 -0.042 0.000 1.050 178 Y CB 1.696 40.118 38.460 -0.065 0.000 1.280 178 Y HN 0.601 nan 8.280 nan 0.000 0.474 179 D N -0.642 119.886 120.400 0.212 0.000 2.530 179 D HA 0.124 4.764 4.640 -0.000 0.000 0.282 179 D C 0.274 176.666 176.300 0.152 0.000 1.204 179 D CA -0.373 53.721 54.000 0.157 0.000 1.093 179 D CB 0.346 41.229 40.800 0.140 0.000 1.154 179 D HN 0.575 nan 8.370 nan 0.000 0.593 180 Q N -1.324 118.537 119.800 0.102 0.000 2.488 180 Q HA -0.038 4.302 4.340 -0.000 0.000 0.211 180 Q C 1.634 177.658 176.000 0.040 0.000 0.967 180 Q CA 0.814 56.655 55.803 0.063 0.000 0.926 180 Q CB -0.095 28.665 28.738 0.037 0.000 0.992 180 Q HN 0.461 nan 8.270 nan 0.000 0.506 181 Q N -0.553 119.286 119.800 0.066 0.000 2.472 181 Q HA -0.030 4.310 4.340 -0.000 0.000 0.208 181 Q C 1.954 177.894 176.000 -0.099 0.000 0.958 181 Q CA 0.409 56.196 55.803 -0.028 0.000 0.932 181 Q CB 0.124 28.809 28.738 -0.089 0.000 1.007 181 Q HN 0.211 nan 8.270 nan 0.000 0.508 182 V N 0.217 120.082 119.914 -0.081 0.000 2.261 182 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 182 V C 2.071 177.955 176.094 -0.351 0.000 1.047 182 V CA 1.631 63.724 62.300 -0.346 0.000 1.015 182 V CB -0.236 31.137 31.823 -0.749 0.000 0.642 182 V HN 0.224 nan 8.190 nan 0.000 0.446 183 V N 0.702 120.504 119.914 -0.186 0.000 2.250 183 V HA -0.345 3.775 4.120 -0.000 0.000 0.253 183 V C 2.402 178.450 176.094 -0.076 0.000 1.065 183 V CA 2.729 64.992 62.300 -0.062 0.000 1.039 183 V CB -0.920 30.910 31.823 0.013 0.000 0.647 183 V HN 0.638 nan 8.190 nan 0.000 0.446 184 D N -0.444 119.905 120.400 -0.084 0.000 2.097 184 D HA -0.123 4.517 4.640 -0.000 0.000 0.195 184 D C 2.078 178.310 176.300 -0.114 0.000 0.989 184 D CA 1.417 55.368 54.000 -0.081 0.000 0.827 184 D CB -0.265 40.489 40.800 -0.077 0.000 0.966 184 D HN 0.430 nan 8.370 nan 0.000 0.456 185 I N 1.359 121.826 120.570 -0.173 0.000 2.194 185 I HA -0.303 3.867 4.170 -0.000 0.000 0.246 185 I C 2.458 178.482 176.117 -0.156 0.000 1.093 185 I CA 1.274 62.455 61.300 -0.198 0.000 1.355 185 I CB -0.159 37.663 38.000 -0.297 0.000 1.046 185 I HN -0.068 nan 8.210 nan 0.000 0.413 186 A N 0.407 123.128 122.820 -0.164 0.000 1.969 186 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 186 A C 2.329 179.885 177.584 -0.047 0.000 1.169 186 A CA 1.253 53.231 52.037 -0.098 0.000 0.635 186 A CB -0.533 18.434 19.000 -0.056 0.000 0.810 186 A HN 0.329 nan 8.150 nan 0.000 0.445 187 R N -0.139 120.333 120.500 -0.046 0.000 2.193 187 R HA -0.096 4.244 4.340 -0.000 0.000 0.229 187 R C 0.237 176.518 176.300 -0.031 0.000 1.110 187 R CA 1.295 57.379 56.100 -0.027 0.000 0.988 187 R CB -0.144 30.140 30.300 -0.025 0.000 0.871 187 R HN 0.453 nan 8.270 nan 0.000 0.458 188 D N 0.091 120.463 120.400 -0.046 0.000 2.342 188 D HA 0.084 4.724 4.640 -0.000 0.000 0.221 188 D C 0.240 176.518 176.300 -0.037 0.000 1.101 188 D CA 0.191 54.166 54.000 -0.042 0.000 0.837 188 D CB 0.237 41.006 40.800 -0.052 0.000 0.938 188 D HN 0.123 nan 8.370 nan 0.000 0.508 189 L N 0.700 121.903 121.223 -0.034 0.000 2.439 189 L HA 0.228 4.568 4.340 -0.000 0.000 0.261 189 L C 0.763 177.624 176.870 -0.015 0.000 1.153 189 L CA -0.200 54.624 54.840 -0.026 0.000 0.808 189 L CB 0.722 42.768 42.059 -0.022 0.000 1.126 189 L HN -0.365 nan 8.230 nan 0.000 0.460 190 K N 1.678 122.071 120.400 -0.012 0.000 2.259 190 K HA 0.481 4.801 4.320 -0.000 0.000 0.252 190 K C -2.425 174.173 176.600 -0.002 0.000 0.936 190 K CA -2.050 54.233 56.287 -0.006 0.000 0.810 190 K CB 1.545 34.041 32.500 -0.007 0.000 1.143 190 K HN 0.184 nan 8.250 nan 0.000 0.427 191 P HA -0.055 nan 4.420 nan 0.000 0.266 191 P C 0.137 177.440 177.300 0.005 0.000 1.193 191 P CA 0.167 63.270 63.100 0.005 0.000 0.770 191 P CB 0.453 32.156 31.700 0.005 0.000 0.836 192 S N 3.381 119.085 115.700 0.007 0.000 2.626 192 S HA 0.248 4.718 4.470 -0.000 0.000 0.257 192 S C -1.571 173.033 174.600 0.007 0.000 1.288 192 S CA -0.731 57.473 58.200 0.008 0.000 0.980 192 S CB -0.356 62.851 63.200 0.012 0.000 0.975 192 S HN 0.229 nan 8.310 nan 0.000 0.577 193 P HA -0.058 nan 4.420 nan 0.000 0.214 193 P C 1.430 178.734 177.300 0.006 0.000 1.162 193 P CA 1.057 64.160 63.100 0.006 0.000 0.879 193 P CB -0.127 31.576 31.700 0.006 0.000 0.786 194 R N 0.449 120.953 120.500 0.007 0.000 2.447 194 R HA -0.061 4.279 4.340 -0.000 0.000 0.215 194 R C 0.518 176.822 176.300 0.007 0.000 1.130 194 R CA 0.817 56.921 56.100 0.007 0.000 1.075 194 R CB -1.523 28.782 30.300 0.009 0.000 0.824 194 R HN 0.217 nan 8.270 nan 0.000 0.484 195 G N 1.175 109.979 108.800 0.007 0.000 2.371 195 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.299 195 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.299 195 G C -0.748 174.158 174.900 0.010 0.000 1.014 195 G CA 0.843 45.948 45.100 0.007 0.000 1.097 195 G HN 0.594 nan 8.290 nan 0.000 0.512 196 E N -1.178 119.029 120.200 0.012 0.000 2.413 196 E HA 0.514 4.864 4.350 -0.000 0.000 0.277 196 E C -0.371 176.239 176.600 0.017 0.000 0.958 196 E CA -1.170 55.239 56.400 0.016 0.000 0.779 196 E CB 1.583 31.295 29.700 0.020 0.000 1.278 196 E HN 0.143 nan 8.360 nan 0.000 0.456 197 L N 2.451 123.686 121.223 0.019 0.000 2.261 197 L HA 0.227 4.567 4.340 -0.000 0.000 0.289 197 L C -0.030 176.856 176.870 0.026 0.000 1.059 197 L CA -0.438 54.413 54.840 0.019 0.000 0.816 197 L CB 0.342 42.415 42.059 0.023 0.000 1.191 197 L HN 0.272 nan 8.230 nan 0.000 0.431 198 E N 3.261 123.474 120.200 0.022 0.000 2.200 198 E HA 0.053 4.403 4.350 -0.000 0.000 0.283 198 E C 0.859 177.470 176.600 0.018 0.000 1.015 198 E CA -0.452 55.965 56.400 0.028 0.000 0.819 198 E CB 2.417 32.135 29.700 0.030 0.000 1.081 198 E HN 0.458 nan 8.360 nan 0.000 0.397 199 I N 3.226 123.804 120.570 0.013 0.000 2.315 199 I HA -0.288 3.882 4.170 -0.000 0.000 0.251 199 I C 1.890 177.999 176.117 -0.014 0.000 1.125 199 I CA 1.789 63.065 61.300 -0.040 0.000 1.392 199 I CB -0.227 37.678 38.000 -0.158 0.000 1.065 199 I HN 0.483 nan 8.210 nan 0.000 0.424 200 T N 0.338 114.911 114.554 0.033 0.000 2.720 200 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 200 T C 1.520 176.246 174.700 0.044 0.000 1.037 200 T CA 1.711 63.846 62.100 0.059 0.000 1.144 200 T CB -0.369 68.544 68.868 0.075 0.000 0.864 200 T HN 0.379 nan 8.240 nan 0.000 0.444 201 D N 0.715 121.130 120.400 0.024 0.000 2.144 201 D HA -0.056 4.584 4.640 -0.000 0.000 0.199 201 D C 2.203 178.503 176.300 0.000 0.000 0.984 201 D CA 0.561 54.566 54.000 0.009 0.000 0.834 201 D CB -0.549 40.249 40.800 -0.003 0.000 0.955 201 D HN 0.218 nan 8.370 nan 0.000 0.465 202 V N 1.509 121.417 119.914 -0.011 0.000 2.343 202 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 202 V C 2.027 178.194 176.094 0.122 0.000 1.051 202 V CA 1.458 63.741 62.300 -0.028 0.000 1.036 202 V CB -0.388 31.351 31.823 -0.141 0.000 0.654 202 V HN 0.171 nan 8.190 nan 0.000 0.451 203 N N 0.011 118.797 118.700 0.144 0.000 2.188 203 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 203 N C 1.971 177.581 175.510 0.168 0.000 1.018 203 N CA 1.090 54.269 53.050 0.214 0.000 0.858 203 N CB -0.431 38.150 38.487 0.156 0.000 0.989 203 N HN 0.397 nan 8.380 nan 0.000 0.426 204 R N 0.850 121.405 120.500 0.092 0.000 2.120 204 R HA -0.030 4.310 4.340 -0.000 0.000 0.234 204 R C 1.910 178.236 176.300 0.043 0.000 1.123 204 R CA 1.216 57.348 56.100 0.055 0.000 0.975 204 R CB -0.108 30.208 30.300 0.027 0.000 0.866 204 R HN 0.176 nan 8.270 nan 0.000 0.446 205 A N -0.090 122.743 122.820 0.022 0.000 1.877 205 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 205 A C 1.874 179.421 177.584 -0.062 0.000 1.186 205 A CA 1.205 53.206 52.037 -0.060 0.000 0.620 205 A CB -0.786 18.125 19.000 -0.149 0.000 0.822 205 A HN 0.449 nan 8.150 nan 0.000 0.443 206 Y N -0.997 119.297 120.300 -0.011 0.000 2.224 206 Y HA -0.147 4.403 4.550 -0.000 0.000 0.289 206 Y C 2.243 178.140 175.900 -0.005 0.000 1.146 206 Y CA 1.310 59.411 58.100 0.001 0.000 1.182 206 Y CB -0.252 38.230 38.460 0.037 0.000 0.983 206 Y HN 0.354 nan 8.280 nan 0.000 0.524 207 L N 0.570 121.885 121.223 0.152 0.000 2.017 207 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 207 L C 1.934 178.824 176.870 0.034 0.000 1.073 207 L CA 1.914 56.796 54.840 0.070 0.000 0.745 207 L CB -0.638 41.445 42.059 0.040 0.000 0.894 207 L HN 0.173 nan 8.230 nan 0.000 0.432 208 E N -0.800 119.409 120.200 0.016 0.000 2.331 208 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 208 E C 1.812 178.407 176.600 -0.009 0.000 1.008 208 E CA 0.719 57.117 56.400 -0.004 0.000 0.843 208 E CB -0.027 29.663 29.700 -0.017 0.000 0.761 208 E HN 0.492 nan 8.360 nan 0.000 0.507 209 R N -0.863 119.634 120.500 -0.004 0.000 2.334 209 R HA 0.113 4.453 4.340 -0.000 0.000 0.216 209 R C 0.959 177.268 176.300 0.015 0.000 0.905 209 R CA 0.448 56.544 56.100 -0.006 0.000 1.064 209 R CB 0.819 31.104 30.300 -0.026 0.000 1.046 209 R HN 0.162 nan 8.270 nan 0.000 0.508 210 G N 1.343 110.159 108.800 0.027 0.000 2.147 210 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.244 210 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.244 210 G C 0.353 175.279 174.900 0.044 0.000 1.005 210 G CA 0.113 45.229 45.100 0.027 0.000 0.713 210 G HN 0.428 nan 8.290 nan 0.000 0.515 211 Q N -1.285 118.566 119.800 0.086 0.000 2.135 211 Q HA 0.432 4.772 4.340 -0.000 0.000 0.222 211 Q C 0.188 176.255 176.000 0.111 0.000 0.808 211 Q CA -0.409 55.466 55.803 0.120 0.000 1.049 211 Q CB 0.979 29.843 28.738 0.209 0.000 1.168 211 Q HN 0.442 nan 8.270 nan 0.000 0.483 212 L N 0.417 121.681 121.223 0.067 0.000 2.282 212 L HA 0.479 4.819 4.340 -0.000 0.000 0.288 212 L C -0.683 176.155 176.870 -0.053 0.000 1.033 212 L CA -0.029 54.809 54.840 -0.002 0.000 0.807 212 L CB 1.926 44.004 42.059 0.032 0.000 1.209 212 L HN -0.187 nan 8.230 nan 0.000 0.423 213 S N 3.663 119.293 115.700 -0.116 0.000 2.451 213 S HA 0.743 5.212 4.470 -0.000 0.000 0.301 213 S C -0.972 173.524 174.600 -0.173 0.000 1.116 213 S CA -0.525 57.597 58.200 -0.129 0.000 1.093 213 S CB 0.995 64.098 63.200 -0.161 0.000 1.017 213 S HN 0.463 nan 8.310 nan 0.000 0.482 214 V N 6.044 125.892 119.914 -0.111 0.000 2.357 214 V HA 0.397 4.516 4.120 -0.000 0.000 0.281 214 V C -0.515 175.548 176.094 -0.051 0.000 1.015 214 V CA -0.741 61.502 62.300 -0.095 0.000 0.827 214 V CB 1.378 33.203 31.823 0.003 0.000 1.018 214 V HN 0.782 nan 8.190 nan 0.000 0.432 215 E N 4.095 124.194 120.200 -0.168 0.000 2.249 215 E HA 0.449 4.799 4.350 -0.000 0.000 0.280 215 E C -0.101 176.560 176.600 0.103 0.000 1.016 215 E CA -0.637 55.736 56.400 -0.044 0.000 0.830 215 E CB 2.298 31.969 29.700 -0.049 0.000 1.081 215 E HN 0.305 nan 8.360 nan 0.000 0.395 219 R N -0.552 120.015 120.500 0.111 0.000 2.316 219 R HA 0.091 4.431 4.340 -0.000 0.000 0.202 219 R C 1.683 178.049 176.300 0.110 0.000 1.029 219 R CA 1.202 57.322 56.100 0.033 0.000 1.018 219 R CB -0.050 30.215 30.300 -0.057 0.000 0.888 219 R HN 0.610 nan 8.270 nan 0.000 0.471 220 G N 0.089 108.937 108.800 0.080 0.000 2.744 220 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.211 220 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.211 220 G C -0.170 174.686 174.900 -0.074 0.000 1.143 220 G CA 0.045 45.129 45.100 -0.027 0.000 0.788 220 G HN 0.240 nan 8.290 nan 0.000 0.534 221 Y N -0.646 119.798 120.300 0.241 0.000 2.568 221 Y HA 0.616 5.166 4.550 -0.000 0.000 0.327 221 Y C 0.308 176.407 175.900 0.333 0.000 1.163 221 Y CA -0.897 57.340 58.100 0.229 0.000 1.219 221 Y CB 1.893 40.473 38.460 0.199 0.000 1.308 221 Y HN 0.053 nan 8.280 nan 0.000 0.503 222 A N 1.111 124.185 122.820 0.422 0.000 2.335 222 A HA 0.510 4.830 4.320 -0.000 0.000 0.304 222 A C -2.233 175.349 177.584 -0.003 0.000 1.118 222 A CA -0.445 51.719 52.037 0.212 0.000 0.757 222 A CB 0.281 19.355 19.000 0.124 0.000 1.188 222 A HN 0.728 nan 8.150 nan 0.000 0.460 223 W N 4.677 125.689 121.300 -0.479 0.000 2.475 223 W HA 0.685 5.345 4.660 -0.000 0.000 0.320 223 W C -2.009 174.213 176.519 -0.495 0.000 1.022 223 W CA -0.916 55.998 57.345 -0.720 0.000 1.240 223 W CB 1.014 29.759 29.460 -1.193 0.000 1.328 223 W HN 0.568 nan 8.180 nan 0.000 0.439 224 L N 5.895 126.600 121.223 -0.862 0.000 2.370 224 L HA 0.478 4.818 4.340 -0.000 0.000 0.266 224 L C -0.609 175.768 176.870 -0.821 0.000 1.002 224 L CA -1.121 53.251 54.840 -0.781 0.000 0.818 224 L CB 2.195 43.938 42.059 -0.526 0.000 1.325 224 L HN 0.461 nan 8.230 nan 0.000 0.418 225 D N -1.114 118.892 120.400 -0.658 0.000 2.362 225 D HA 0.319 4.959 4.640 -0.000 0.000 0.247 225 D C 0.046 176.191 176.300 -0.259 0.000 1.050 225 D CA -0.546 53.201 54.000 -0.423 0.000 0.839 225 D CB 1.950 42.548 40.800 -0.337 0.000 1.283 225 D HN 0.489 nan 8.370 nan 0.000 0.477 226 T N -0.361 114.082 114.554 -0.184 0.000 3.218 226 T HA 0.457 4.807 4.350 -0.000 0.000 0.236 226 T C 1.080 175.722 174.700 -0.097 0.000 1.005 226 T CA -0.397 61.620 62.100 -0.139 0.000 1.055 226 T CB -0.061 68.731 68.868 -0.127 0.000 1.136 226 T HN 0.503 nan 8.240 nan 0.000 0.577 227 G N 1.234 109.971 108.800 -0.105 0.000 2.796 227 G HA2 0.285 4.245 3.960 -0.000 0.000 0.210 227 G HA3 0.285 4.245 3.960 -0.000 0.000 0.210 227 G C 0.650 175.469 174.900 -0.135 0.000 1.146 227 G CA 0.304 45.347 45.100 -0.094 0.000 0.779 227 G HN 0.765 nan 8.290 nan 0.000 0.535 228 T N -3.890 110.577 114.554 -0.145 0.000 2.942 228 T HA 0.387 4.737 4.350 -0.000 0.000 0.289 228 T C 1.019 175.620 174.700 -0.165 0.000 1.044 228 T CA -0.626 61.350 62.100 -0.206 0.000 1.023 228 T CB 1.618 70.398 68.868 -0.146 0.000 1.123 228 T HN 0.064 nan 8.240 nan 0.000 0.512 229 H N 0.914 119.973 119.070 -0.019 0.000 2.353 229 H HA -0.099 4.457 4.556 -0.000 0.000 0.298 229 H C 1.476 176.791 175.328 -0.022 0.000 1.103 229 H CA 2.189 58.229 56.048 -0.013 0.000 1.293 229 H CB -0.199 29.560 29.762 -0.004 0.000 1.372 229 H HN 0.669 nan 8.280 nan 0.000 0.501 230 D N 0.056 120.502 120.400 0.077 0.000 2.123 230 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 230 D C 2.390 178.682 176.300 -0.013 0.000 0.976 230 D CA 1.564 55.583 54.000 0.031 0.000 0.831 230 D CB -0.289 40.520 40.800 0.014 0.000 0.974 230 D HN 0.417 nan 8.370 nan 0.000 0.469 231 S N 0.648 116.321 115.700 -0.046 0.000 2.402 231 S HA -0.119 4.351 4.470 -0.000 0.000 0.229 231 S C 2.014 176.564 174.600 -0.083 0.000 1.021 231 S CA 0.395 58.545 58.200 -0.084 0.000 0.974 231 S CB -0.454 62.675 63.200 -0.119 0.000 0.800 231 S HN 0.152 nan 8.310 nan 0.000 0.484 232 L N 1.016 122.206 121.223 -0.055 0.000 2.046 232 L HA 0.131 4.471 4.340 -0.000 0.000 0.208 232 L C 2.225 179.083 176.870 -0.020 0.000 1.077 232 L CA 1.552 56.367 54.840 -0.041 0.000 0.747 232 L CB -1.119 40.939 42.059 -0.003 0.000 0.896 232 L HN 0.409 nan 8.230 nan 0.000 0.432 233 L N -0.457 120.767 121.223 0.002 0.000 2.093 233 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 233 L C 2.405 179.272 176.870 -0.004 0.000 1.085 233 L CA 1.647 56.493 54.840 0.010 0.000 0.755 233 L CB -0.619 41.452 42.059 0.020 0.000 0.904 233 L HN 0.396 nan 8.230 nan 0.000 0.435 234 E N -0.930 119.256 120.200 -0.024 0.000 2.107 234 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 234 E C 2.153 178.741 176.600 -0.020 0.000 0.982 234 E CA 0.872 57.257 56.400 -0.025 0.000 0.809 234 E CB -0.141 29.529 29.700 -0.050 0.000 0.756 234 E HN 0.617 nan 8.360 nan 0.000 0.459 235 A N 0.956 123.737 122.820 -0.065 0.000 1.898 235 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 235 A C 2.392 179.971 177.584 -0.008 0.000 1.181 235 A CA 1.530 53.521 52.037 -0.077 0.000 0.620 235 A CB -1.000 17.898 19.000 -0.170 0.000 0.819 235 A HN 0.360 nan 8.150 nan 0.000 0.442 236 G N -0.750 108.047 108.800 -0.006 0.000 2.442 236 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 236 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 236 G C 1.609 176.492 174.900 -0.027 0.000 1.141 236 G CA 1.369 46.494 45.100 0.042 0.000 0.763 236 G HN 0.592 nan 8.290 nan 0.000 0.554 237 Q N -0.782 119.002 119.800 -0.027 0.000 2.245 237 Q HA 0.104 4.444 4.340 -0.000 0.000 0.201 237 Q C 1.927 177.874 176.000 -0.090 0.000 0.955 237 Q CA 0.611 56.366 55.803 -0.080 0.000 0.870 237 Q CB -0.381 28.337 28.738 -0.033 0.000 0.945 237 Q HN 0.425 nan 8.270 nan 0.000 0.461 238 F N -0.108 119.741 119.950 -0.169 0.000 2.098 238 F HA -0.113 4.414 4.527 -0.000 0.000 0.294 238 F C 1.582 177.245 175.800 -0.229 0.000 1.107 238 F CA 1.137 59.028 58.000 -0.181 0.000 1.234 238 F CB -0.106 38.797 39.000 -0.161 0.000 1.002 238 F HN 0.082 nan 8.300 nan 0.000 0.472 239 I N 0.806 121.332 120.570 -0.074 0.000 2.179 239 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 239 I C 2.741 178.640 176.117 -0.363 0.000 1.088 239 I CA 1.537 62.745 61.300 -0.152 0.000 1.357 239 I CB -2.091 35.958 38.000 0.082 0.000 1.051 239 I HN 0.242 nan 8.210 nan 0.000 0.409 240 A N 0.294 122.742 122.820 -0.620 0.000 1.940 240 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 240 A C 2.434 179.711 177.584 -0.511 0.000 1.176 240 A CA 2.424 53.857 52.037 -1.007 0.000 0.631 240 A CB -1.044 17.187 19.000 -1.281 0.000 0.814 240 A HN 0.418 nan 8.150 nan 0.000 0.446 241 T N 0.302 114.609 114.554 -0.413 0.000 2.708 241 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 241 T C 1.820 176.325 174.700 -0.325 0.000 1.037 241 T CA 1.448 63.351 62.100 -0.328 0.000 1.146 241 T CB -0.357 68.319 68.868 -0.320 0.000 0.865 241 T HN 0.379 nan 8.240 nan 0.000 0.435 242 L N 0.604 121.571 121.223 -0.426 0.000 2.017 242 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 242 L C 2.765 179.515 176.870 -0.200 0.000 1.073 242 L CA 1.511 56.140 54.840 -0.351 0.000 0.745 242 L CB -0.510 41.249 42.059 -0.498 0.000 0.894 242 L HN 0.335 nan 8.230 nan 0.000 0.432 243 E N -0.171 119.919 120.200 -0.182 0.000 2.072 243 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 243 E C 1.860 178.421 176.600 -0.066 0.000 0.985 243 E CA 0.874 57.221 56.400 -0.089 0.000 0.801 243 E CB -0.118 29.572 29.700 -0.016 0.000 0.750 243 E HN 0.475 nan 8.360 nan 0.000 0.452 244 N N 0.861 119.507 118.700 -0.091 0.000 2.381 244 N HA -0.137 4.603 4.740 -0.000 0.000 0.182 244 N C 1.844 177.325 175.510 -0.050 0.000 1.025 244 N CA 0.726 53.744 53.050 -0.053 0.000 0.888 244 N CB 0.017 38.466 38.487 -0.063 0.000 0.965 244 N HN 0.026 nan 8.380 nan 0.000 0.438 245 R N 1.289 121.746 120.500 -0.072 0.000 2.140 245 R HA 0.099 4.439 4.340 -0.000 0.000 0.213 245 R C 1.725 178.009 176.300 -0.026 0.000 1.059 245 R CA 1.146 57.214 56.100 -0.054 0.000 1.000 245 R CB 0.062 30.317 30.300 -0.075 0.000 0.910 245 R HN 0.210 nan 8.270 nan 0.000 0.455 246 Q N -1.244 118.544 119.800 -0.020 0.000 2.373 246 Q HA 0.236 4.576 4.340 -0.000 0.000 0.210 246 Q C 0.656 176.676 176.000 0.034 0.000 0.913 246 Q CA 0.568 56.378 55.803 0.012 0.000 0.911 246 Q CB 0.761 29.514 28.738 0.026 0.000 1.040 246 Q HN 0.519 nan 8.270 nan 0.000 0.521 247 G N 1.284 110.100 108.800 0.026 0.000 2.153 247 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.252 247 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.252 247 G C -0.091 174.881 174.900 0.119 0.000 0.994 247 G CA 0.300 45.434 45.100 0.058 0.000 0.698 247 G HN 0.188 nan 8.290 nan 0.000 0.521 248 L N -1.019 120.250 121.223 0.077 0.000 2.301 248 L HA 0.662 5.002 4.340 -0.000 0.000 0.264 248 L C 0.459 177.265 176.870 -0.107 0.000 1.016 248 L CA -1.252 53.674 54.840 0.143 0.000 0.821 248 L CB 1.675 43.828 42.059 0.157 0.000 1.346 248 L HN -0.072 nan 8.230 nan 0.000 0.429 249 K N 0.486 120.738 120.400 -0.248 0.000 2.123 249 K HA 0.619 4.939 4.320 -0.000 0.000 0.248 249 K C -1.113 175.479 176.600 -0.015 0.000 0.969 249 K CA -0.796 55.319 56.287 -0.288 0.000 0.882 249 K CB 2.549 34.686 32.500 -0.605 0.000 1.080 249 K HN 0.181 nan 8.250 nan 0.000 0.441 250 V N 1.128 121.071 119.914 0.049 0.000 2.532 250 V HA 0.290 4.410 4.120 -0.000 0.000 0.295 250 V C 0.238 176.373 176.094 0.070 0.000 1.041 250 V CA -0.389 61.997 62.300 0.144 0.000 0.926 250 V CB 1.075 33.047 31.823 0.249 0.000 0.992 250 V HN 1.014 nan 8.190 nan 0.000 0.457 251 A N 2.694 125.556 122.820 0.070 0.000 2.560 251 A HA -0.213 4.107 4.320 -0.000 0.000 0.299 251 A C 0.387 177.943 177.584 -0.047 0.000 1.484 251 A CA 0.743 52.758 52.037 -0.038 0.000 0.749 251 A CB -1.765 17.094 19.000 -0.235 0.000 1.072 251 A HN 1.496 nan 8.150 nan 0.000 0.426 252 C N 1.438 120.743 119.300 0.010 0.000 2.223 252 C HA 0.664 5.124 4.460 -0.000 0.000 0.324 252 C C -0.244 174.675 174.990 -0.118 0.000 1.196 252 C CA -1.528 57.513 59.018 0.038 0.000 1.628 252 C CB 0.088 27.862 27.740 0.057 0.000 2.229 252 C HN 0.528 nan 8.230 nan 0.000 0.486 253 P HA -0.126 nan 4.420 nan 0.000 0.216 253 P C 1.179 178.110 177.300 -0.616 0.000 1.150 253 P CA 1.629 64.385 63.100 -0.572 0.000 0.837 253 P CB 0.228 31.217 31.700 -1.185 0.000 0.786 254 E N -0.290 119.510 120.200 -0.668 0.000 2.085 254 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 254 E C 2.082 178.568 176.600 -0.190 0.000 0.994 254 E CA 1.282 57.402 56.400 -0.466 0.000 0.801 254 E CB -0.587 28.949 29.700 -0.274 0.000 0.743 254 E HN 0.446 nan 8.360 nan 0.000 0.453 255 E N 0.558 120.682 120.200 -0.127 0.000 2.072 255 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 255 E C 1.949 178.523 176.600 -0.042 0.000 0.985 255 E CA 0.996 57.377 56.400 -0.033 0.000 0.801 255 E CB -0.063 29.641 29.700 0.006 0.000 0.750 255 E HN 0.261 nan 8.360 nan 0.000 0.452 256 I N 0.887 121.391 120.570 -0.110 0.000 2.286 256 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 256 I C 2.599 178.553 176.117 -0.272 0.000 1.104 256 I CA 0.836 62.036 61.300 -0.166 0.000 1.397 256 I CB -0.342 37.571 38.000 -0.144 0.000 1.072 256 I HN 0.217 nan 8.210 nan 0.000 0.417 257 A N 0.402 123.100 122.820 -0.202 0.000 1.917 257 A HA -0.313 4.007 4.320 -0.000 0.000 0.219 257 A C 2.308 179.838 177.584 -0.089 0.000 1.182 257 A CA 1.880 53.834 52.037 -0.137 0.000 0.633 257 A CB -1.090 17.978 19.000 0.113 0.000 0.819 257 A HN 0.540 nan 8.150 nan 0.000 0.448 258 Y N 0.627 120.838 120.300 -0.148 0.000 2.181 258 Y HA -0.154 4.396 4.550 -0.000 0.000 0.288 258 Y C 2.385 178.197 175.900 -0.146 0.000 1.146 258 Y CA 1.909 59.943 58.100 -0.111 0.000 1.164 258 Y CB -0.418 37.979 38.460 -0.106 0.000 0.982 258 Y HN 0.297 nan 8.280 nan 0.000 0.515 259 R N -0.205 120.110 120.500 -0.310 0.000 2.148 259 R HA -0.094 4.246 4.340 -0.000 0.000 0.227 259 R C 1.836 177.916 176.300 -0.366 0.000 1.103 259 R CA 1.288 57.159 56.100 -0.382 0.000 0.983 259 R CB -0.161 29.989 30.300 -0.249 0.000 0.874 259 R HN 0.458 nan 8.270 nan 0.000 0.451 260 Q N 0.847 120.367 119.800 -0.467 0.000 2.403 260 Q HA 0.031 4.371 4.340 -0.000 0.000 0.203 260 Q C -0.191 175.588 176.000 -0.369 0.000 0.932 260 Q CA 0.242 55.704 55.803 -0.568 0.000 0.945 260 Q CB 0.528 28.481 28.738 -1.307 0.000 1.045 260 Q HN 0.243 nan 8.270 nan 0.000 0.511 261 K N -0.843 119.409 120.400 -0.247 0.000 3.129 261 K HA -0.174 4.146 4.320 -0.000 0.000 0.273 261 K C -0.104 176.608 176.600 0.187 0.000 1.123 261 K CA 0.756 57.020 56.287 -0.039 0.000 0.800 261 K CB -1.792 30.709 32.500 0.002 0.000 1.238 261 K HN 0.330 nan 8.250 nan 0.000 0.492 262 W N 0.851 122.175 121.300 0.040 0.000 2.863 262 W HA 0.266 4.926 4.660 -0.000 0.000 0.258 262 W C 1.439 178.012 176.519 0.090 0.000 1.298 262 W CA 0.256 57.639 57.345 0.063 0.000 1.451 262 W CB -0.161 29.343 29.460 0.074 0.000 1.107 262 W HN 0.309 nan 8.180 nan 0.000 0.641 263 I N -1.389 119.362 120.570 0.302 0.000 3.074 263 I HA 0.548 4.718 4.170 -0.000 0.000 0.310 263 I C -0.637 175.625 176.117 0.241 0.000 1.153 263 I CA -1.229 60.219 61.300 0.247 0.000 0.993 263 I CB 2.159 40.306 38.000 0.244 0.000 1.237 263 I HN -0.257 nan 8.210 nan 0.000 0.443 264 D N 2.438 122.961 120.400 0.205 0.000 2.506 264 D HA 0.600 5.240 4.640 -0.000 0.000 0.254 264 D C 0.963 177.373 176.300 0.184 0.000 1.089 264 D CA -0.329 53.803 54.000 0.220 0.000 1.050 264 D CB 1.484 42.367 40.800 0.139 0.000 1.221 264 D HN 0.698 nan 8.370 nan 0.000 0.589 265 A N 0.012 122.942 122.820 0.183 0.000 1.948 265 A HA -0.017 4.303 4.320 -0.000 0.000 0.220 265 A C 2.132 179.693 177.584 -0.038 0.000 1.177 265 A CA 2.585 54.623 52.037 0.002 0.000 0.636 265 A CB -1.442 17.587 19.000 0.048 0.000 0.815 265 A HN 0.694 nan 8.150 nan 0.000 0.449 266 A N -0.418 122.413 122.820 0.019 0.000 1.873 266 A HA -0.207 4.113 4.320 -0.000 0.000 0.215 266 A C 2.121 179.714 177.584 0.015 0.000 1.186 266 A CA 1.581 53.626 52.037 0.013 0.000 0.616 266 A CB -0.652 18.366 19.000 0.031 0.000 0.823 266 A HN 0.673 nan 8.150 nan 0.000 0.442 267 Q N -0.929 118.897 119.800 0.043 0.000 2.124 267 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 267 Q C 2.019 178.044 176.000 0.041 0.000 0.977 267 Q CA 1.328 57.169 55.803 0.065 0.000 0.850 267 Q CB -0.439 28.363 28.738 0.107 0.000 0.901 267 Q HN 0.517 nan 8.270 nan 0.000 0.429 268 L N 1.412 122.621 121.223 -0.024 0.000 2.046 268 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 268 L C 2.176 178.998 176.870 -0.079 0.000 1.077 268 L CA 1.896 56.672 54.840 -0.106 0.000 0.747 268 L CB -0.509 41.333 42.059 -0.362 0.000 0.896 268 L HN 0.200 nan 8.230 nan 0.000 0.432 269 E N -0.731 119.425 120.200 -0.073 0.000 2.047 269 E HA -0.258 4.092 4.350 -0.000 0.000 0.191 269 E C 2.242 178.841 176.600 -0.002 0.000 0.987 269 E CA 1.150 57.521 56.400 -0.047 0.000 0.799 269 E CB -0.055 29.620 29.700 -0.042 0.000 0.752 269 E HN 0.411 nan 8.360 nan 0.000 0.449 270 K N 0.211 120.621 120.400 0.017 0.000 2.074 270 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 270 K C 2.202 178.841 176.600 0.065 0.000 1.048 270 K CA 1.332 57.644 56.287 0.041 0.000 0.926 270 K CB -0.159 32.371 32.500 0.051 0.000 0.713 270 K HN 0.215 nan 8.250 nan 0.000 0.444 271 L N -0.234 121.039 121.223 0.084 0.000 2.131 271 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 271 L C 2.434 179.380 176.870 0.127 0.000 1.092 271 L CA 1.059 55.982 54.840 0.138 0.000 0.759 271 L CB -0.390 41.774 42.059 0.175 0.000 0.903 271 L HN 0.222 nan 8.230 nan 0.000 0.435 272 A N -0.205 122.660 122.820 0.075 0.000 1.930 272 A HA 0.001 4.321 4.320 -0.000 0.000 0.215 272 A C 2.565 180.190 177.584 0.069 0.000 1.176 272 A CA 1.149 53.230 52.037 0.073 0.000 0.632 272 A CB -0.528 18.481 19.000 0.016 0.000 0.819 272 A HN 0.339 nan 8.150 nan 0.000 0.445 273 A N 0.951 123.801 122.820 0.051 0.000 1.869 273 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 273 A C 0.194 177.808 177.584 0.051 0.000 1.203 273 A CA 2.203 54.265 52.037 0.042 0.000 0.638 273 A CB -1.969 17.052 19.000 0.035 0.000 0.831 273 A HN 0.463 nan 8.150 nan 0.000 0.450 274 P HA -0.041 nan 4.420 nan 0.000 0.228 274 P C 0.802 178.143 177.300 0.068 0.000 1.151 274 P CA 0.837 63.972 63.100 0.058 0.000 0.770 274 P CB -0.078 31.661 31.700 0.065 0.000 0.786 275 L N -2.180 119.097 121.223 0.089 0.000 2.693 275 L HA 0.312 4.652 4.340 -0.000 0.000 0.235 275 L C 2.101 179.027 176.870 0.094 0.000 1.127 275 L CA 0.057 54.961 54.840 0.108 0.000 0.914 275 L CB -0.493 41.675 42.059 0.180 0.000 1.193 275 L HN -0.127 nan 8.230 nan 0.000 0.502 276 A N 0.396 123.257 122.820 0.069 0.000 2.024 276 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 276 A C 2.107 179.720 177.584 0.048 0.000 1.164 276 A CA 1.377 53.447 52.037 0.054 0.000 0.643 276 A CB -0.181 18.841 19.000 0.037 0.000 0.806 276 A HN 0.147 nan 8.150 nan 0.000 0.451 277 K N 0.344 120.772 120.400 0.045 0.000 2.362 277 K HA -0.062 4.258 4.320 -0.000 0.000 0.200 277 K C 0.354 176.979 176.600 0.042 0.000 1.046 277 K CA 0.997 57.306 56.287 0.036 0.000 0.952 277 K CB -0.684 31.833 32.500 0.028 0.000 0.753 277 K HN 0.934 nan 8.250 nan 0.000 0.466 278 N N -3.176 115.560 118.700 0.061 0.000 2.577 278 N HA 0.302 5.042 4.740 -0.000 0.000 0.285 278 N C 1.124 176.690 175.510 0.094 0.000 1.309 278 N CA -0.338 52.752 53.050 0.068 0.000 0.798 278 N CB 0.637 39.162 38.487 0.064 0.000 1.463 278 N HN -0.187 nan 8.380 nan 0.000 0.518 279 G N -0.794 108.059 108.800 0.088 0.000 2.450 279 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.220 279 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.220 279 G C 0.884 175.867 174.900 0.139 0.000 1.130 279 G CA 0.768 45.924 45.100 0.094 0.000 0.760 279 G HN 0.619 nan 8.290 nan 0.000 0.557 280 Y N 1.569 121.900 120.300 0.051 0.000 2.097 280 Y HA -0.081 4.469 4.550 -0.000 0.000 0.282 280 Y C 2.885 178.863 175.900 0.130 0.000 1.152 280 Y CA 1.925 60.077 58.100 0.086 0.000 1.136 280 Y CB -0.439 38.056 38.460 0.058 0.000 0.975 280 Y HN 0.150 nan 8.280 nan 0.000 0.498 281 G N -1.002 107.960 108.800 0.270 0.000 2.408 281 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 281 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 281 G C 1.404 176.349 174.900 0.075 0.000 1.150 281 G CA 0.844 46.041 45.100 0.163 0.000 0.776 281 G HN 0.464 nan 8.290 nan 0.000 0.542 282 Q N -0.991 118.857 119.800 0.080 0.000 2.135 282 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 282 Q C 2.189 178.208 176.000 0.032 0.000 0.981 282 Q CA 1.572 57.403 55.803 0.048 0.000 0.856 282 Q CB -0.328 28.443 28.738 0.055 0.000 0.902 282 Q HN 0.658 nan 8.270 nan 0.000 0.425 283 Y N 0.973 121.221 120.300 -0.086 0.000 2.163 283 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 283 Y C 1.730 177.539 175.900 -0.152 0.000 1.136 283 Y CA 1.320 59.337 58.100 -0.139 0.000 1.147 283 Y CB -0.177 38.148 38.460 -0.225 0.000 0.987 283 Y HN 0.003 nan 8.280 nan 0.000 0.509 284 L N 0.147 121.268 121.223 -0.171 0.000 2.079 284 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 284 L C 2.451 179.178 176.870 -0.238 0.000 1.081 284 L CA 1.710 56.406 54.840 -0.240 0.000 0.752 284 L CB -0.570 41.431 42.059 -0.096 0.000 0.896 284 L HN 0.199 nan 8.230 nan 0.000 0.433 285 K N -0.057 120.253 120.400 -0.149 0.000 2.057 285 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 285 K C 2.231 178.737 176.600 -0.157 0.000 1.050 285 K CA 1.150 57.360 56.287 -0.129 0.000 0.935 285 K CB -0.153 32.306 32.500 -0.068 0.000 0.715 285 K HN 0.173 nan 8.250 nan 0.000 0.439 286 R N 1.405 121.804 120.500 -0.168 0.000 2.152 286 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 286 R C 2.058 178.233 176.300 -0.208 0.000 1.117 286 R CA 0.831 56.835 56.100 -0.159 0.000 0.981 286 R CB -0.181 30.040 30.300 -0.133 0.000 0.870 286 R HN 0.137 nan 8.270 nan 0.000 0.451 287 L N 0.598 121.632 121.223 -0.314 0.000 2.265 287 L HA -0.164 4.176 4.340 -0.000 0.000 0.215 287 L C 1.857 178.624 176.870 -0.173 0.000 1.117 287 L CA 0.926 55.595 54.840 -0.285 0.000 0.782 287 L CB -0.178 41.660 42.059 -0.368 0.000 0.914 287 L HN 0.318 nan 8.230 nan 0.000 0.441 288 L N -0.882 120.224 121.223 -0.195 0.000 2.478 288 L HA -0.060 4.280 4.340 -0.000 0.000 0.223 288 L C 1.846 178.676 176.870 -0.067 0.000 1.140 288 L CA 1.091 55.844 54.840 -0.145 0.000 0.842 288 L CB -0.306 41.652 42.059 -0.169 0.000 0.953 288 L HN 0.314 nan 8.230 nan 0.000 0.452 289 T N -4.202 110.305 114.554 -0.077 0.000 3.252 289 T HA 0.200 4.550 4.350 -0.000 0.000 0.286 289 T C 0.066 174.730 174.700 -0.060 0.000 1.013 289 T CA -0.492 61.575 62.100 -0.055 0.000 0.914 289 T CB 0.135 68.972 68.868 -0.053 0.000 1.131 289 T HN 0.251 nan 8.240 nan 0.000 0.529 290 E N 0.706 120.860 120.200 -0.077 0.000 2.308 290 E HA 0.404 4.754 4.350 -0.000 0.000 0.275 290 E C -1.396 175.129 176.600 -0.127 0.000 0.890 290 E CA -0.561 55.783 56.400 -0.092 0.000 0.754 290 E CB 2.025 31.671 29.700 -0.091 0.000 1.207 290 E HN 0.054 nan 8.360 nan 0.000 0.426 291 T N 2.562 117.008 114.554 -0.180 0.000 2.832 291 T HA 0.310 4.660 4.350 -0.000 0.000 0.296 291 T C -0.671 173.777 174.700 -0.420 0.000 0.968 291 T CA -0.229 61.685 62.100 -0.311 0.000 1.107 291 T CB 0.800 69.428 68.868 -0.401 0.000 0.916 291 T HN 0.246 nan 8.240 nan 0.000 0.517 292 V N 5.468 125.154 119.914 -0.380 0.000 2.376 292 V HA 0.351 4.471 4.120 -0.000 0.000 0.287 292 V C -0.617 175.314 176.094 -0.272 0.000 1.015 292 V CA -1.020 61.106 62.300 -0.290 0.000 0.834 292 V CB 0.396 32.145 31.823 -0.125 0.000 1.001 292 V HN 0.817 nan 8.190 nan 0.000 0.428 293 Y N 0.000 120.294 120.300 -0.009 0.000 2.660 293 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 293 Y CA 0.000 58.090 58.100 -0.016 0.000 1.940 293 Y CB 0.000 38.454 38.460 -0.010 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758