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 1dqd_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLSQSPAI MSASPGEKVT ITcSASSSVS YMHWFQQKPG TSPKLCIYTT DATA SEQUENCE SNLASGVPAR FSGSGSGTSY SLTISRMEAE DAATYYcQQR STYPPTFGSG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP RDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NECA 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.297 176.300 -0.004 0.000 2.045 1 D CA 0.000 54.001 54.000 0.001 0.000 0.868 1 D CB 0.000 40.805 40.800 0.009 0.000 0.688 2 I N 1.593 122.153 120.570 -0.017 0.000 2.598 2 I HA 0.048 4.214 4.170 -0.007 0.000 0.284 2 I C 0.411 176.518 176.117 -0.016 0.000 1.140 2 I CA 0.059 61.348 61.300 -0.017 0.000 1.420 2 I CB 0.893 38.874 38.000 -0.032 0.000 1.387 2 I HN -0.307 nan 8.210 nan 0.000 0.553 3 V N 7.911 127.824 119.914 -0.002 0.000 2.407 3 V HA 0.188 4.304 4.120 -0.007 0.000 0.278 3 V C 0.016 176.115 176.094 0.009 0.000 1.037 3 V CA -0.620 61.685 62.300 0.007 0.000 0.900 3 V CB 1.360 33.193 31.823 0.016 0.000 0.983 3 V HN 0.327 nan 8.190 nan 0.000 0.459 4 L N 4.611 125.840 121.223 0.010 0.000 2.272 4 L HA 0.383 4.719 4.340 -0.007 0.000 0.284 4 L C 0.501 177.396 176.870 0.042 0.000 1.045 4 L CA 0.434 55.281 54.840 0.011 0.000 0.842 4 L CB 1.079 43.125 42.059 -0.021 0.000 1.224 4 L HN 0.700 nan 8.230 nan 0.000 0.430 5 S N 3.981 119.709 115.700 0.048 0.000 2.439 5 S HA 0.406 4.872 4.470 -0.007 0.000 0.282 5 S C -0.247 174.402 174.600 0.083 0.000 1.170 5 S CA -0.325 57.912 58.200 0.062 0.000 1.054 5 S CB 0.392 63.624 63.200 0.054 0.000 0.956 5 S HN 0.667 nan 8.310 nan 0.000 0.490 6 Q N 2.979 122.837 119.800 0.097 0.000 2.301 6 Q HA 0.711 5.047 4.340 -0.007 0.000 0.267 6 Q C -1.344 174.727 176.000 0.118 0.000 1.035 6 Q CA -0.637 55.246 55.803 0.134 0.000 0.856 6 Q CB 1.513 30.347 28.738 0.159 0.000 1.337 6 Q HN 0.823 nan 8.270 nan 0.000 0.450 7 S N 2.062 117.842 115.700 0.133 0.000 2.537 7 S HA 0.619 5.085 4.470 -0.007 0.000 0.271 7 S C -2.906 171.743 174.600 0.082 0.000 1.148 7 S CA -1.223 57.032 58.200 0.091 0.000 0.868 7 S CB 1.640 64.882 63.200 0.070 0.000 1.115 7 S HN 0.527 nan 8.310 nan 0.000 0.461 8 P HA 0.440 nan 4.420 nan 0.000 0.276 8 P C 0.667 177.996 177.300 0.047 0.000 1.261 8 P CA -0.464 62.660 63.100 0.041 0.000 0.800 8 P CB 0.633 32.347 31.700 0.023 0.000 1.066 9 A N 1.266 124.107 122.820 0.035 0.000 1.929 9 A HA 0.061 4.377 4.320 -0.007 0.000 0.216 9 A C 1.254 178.851 177.584 0.022 0.000 1.176 9 A CA 1.428 53.484 52.037 0.030 0.000 0.628 9 A CB -0.686 18.325 19.000 0.018 0.000 0.816 9 A HN 0.654 nan 8.150 nan 0.000 0.444 10 I N -2.660 117.919 120.570 0.016 0.000 2.894 10 I HA 0.749 4.915 4.170 -0.007 0.000 0.302 10 I C -1.088 175.043 176.117 0.023 0.000 1.188 10 I CA -1.519 59.791 61.300 0.017 0.000 1.014 10 I CB 1.415 39.412 38.000 -0.004 0.000 1.242 10 I HN 0.527 nan 8.210 nan 0.000 0.430 11 M N 3.007 122.631 119.600 0.040 0.000 2.660 11 M HA 0.624 5.100 4.480 -0.007 0.000 0.281 11 M C -1.983 174.359 176.300 0.071 0.000 1.131 11 M CA -0.370 54.955 55.300 0.041 0.000 0.858 11 M CB 1.968 34.582 32.600 0.023 0.000 1.732 11 M HN 0.446 nan 8.290 nan 0.000 0.516 12 S N 1.288 117.039 115.700 0.084 0.000 2.482 12 S HA 0.972 5.437 4.470 -0.007 0.000 0.303 12 S C -0.883 173.767 174.600 0.084 0.000 1.091 12 S CA -0.568 57.708 58.200 0.126 0.000 1.057 12 S CB 1.820 65.121 63.200 0.167 0.000 1.031 12 S HN 0.949 nan 8.310 nan 0.000 0.485 13 A N 2.147 125.004 122.820 0.062 0.000 2.393 13 A HA 0.790 5.106 4.320 -0.007 0.000 0.306 13 A C -0.069 177.524 177.584 0.016 0.000 1.050 13 A CA -0.760 51.291 52.037 0.023 0.000 0.724 13 A CB 1.108 20.100 19.000 -0.013 0.000 1.248 13 A HN 0.659 nan 8.150 nan 0.000 0.424 14 S N 2.862 118.564 115.700 0.003 0.000 2.593 14 S HA 0.476 4.942 4.470 -0.007 0.000 0.269 14 S C -2.439 172.148 174.600 -0.022 0.000 1.334 14 S CA -0.859 57.334 58.200 -0.011 0.000 1.015 14 S CB 0.077 63.270 63.200 -0.012 0.000 0.912 14 S HN 0.664 nan 8.310 nan 0.000 0.541 15 P HA 0.150 nan 4.420 nan 0.000 0.263 15 P C 0.887 178.169 177.300 -0.031 0.000 1.195 15 P CA 0.860 63.944 63.100 -0.028 0.000 0.762 15 P CB 0.086 31.770 31.700 -0.027 0.000 0.799 16 G N 2.064 110.842 108.800 -0.038 0.000 2.234 16 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.235 16 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.235 16 G C 0.189 175.060 174.900 -0.049 0.000 0.997 16 G CA 0.178 45.254 45.100 -0.041 0.000 0.623 16 G HN 0.673 nan 8.290 nan 0.000 0.514 17 E N 1.082 121.253 120.200 -0.049 0.000 2.404 17 E HA 0.414 4.760 4.350 -0.007 0.000 0.261 17 E C 0.440 176.992 176.600 -0.079 0.000 1.074 17 E CA -0.467 55.901 56.400 -0.053 0.000 0.917 17 E CB 0.414 30.089 29.700 -0.042 0.000 0.965 17 E HN 0.155 nan 8.360 nan 0.000 0.433 18 K N 3.040 123.394 120.400 -0.078 0.000 2.205 18 K HA 0.247 4.563 4.320 -0.007 0.000 0.279 18 K C -1.499 175.034 176.600 -0.111 0.000 1.027 18 K CA -0.448 55.779 56.287 -0.101 0.000 0.932 18 K CB 1.096 33.547 32.500 -0.082 0.000 1.032 18 K HN 0.341 nan 8.250 nan 0.000 0.466 19 V N 3.169 122.989 119.914 -0.156 0.000 2.588 19 V HA 0.329 4.445 4.120 -0.007 0.000 0.304 19 V C -0.572 175.408 176.094 -0.190 0.000 1.042 19 V CA -0.730 61.472 62.300 -0.164 0.000 0.877 19 V CB 2.191 33.893 31.823 -0.200 0.000 0.996 19 V HN 0.830 nan 8.190 nan 0.000 0.425 20 T N 6.093 120.560 114.554 -0.146 0.000 2.848 20 T HA 0.684 5.030 4.350 -0.007 0.000 0.285 20 T C -0.561 174.067 174.700 -0.120 0.000 0.995 20 T CA -0.206 61.808 62.100 -0.144 0.000 0.970 20 T CB 1.151 69.964 68.868 -0.092 0.000 0.976 20 T HN 0.387 nan 8.240 nan 0.000 0.441 21 I N 3.342 123.818 120.570 -0.157 0.000 2.465 21 I HA 0.451 4.617 4.170 -0.007 0.000 0.291 21 I C 0.539 176.695 176.117 0.064 0.000 1.014 21 I CA -0.818 60.442 61.300 -0.067 0.000 1.093 21 I CB 2.177 40.098 38.000 -0.132 0.000 1.267 21 I HN 0.650 nan 8.210 nan 0.000 0.431 22 T N 1.607 116.269 114.554 0.181 0.000 2.940 22 T HA 0.544 4.890 4.350 -0.007 0.000 0.288 22 T C -0.757 174.165 174.700 0.369 0.000 1.033 22 T CA -0.768 61.493 62.100 0.270 0.000 1.033 22 T CB 1.903 70.863 68.868 0.152 0.000 1.079 22 T HN 0.651 nan 8.240 nan 0.000 0.496 23 c N 2.474 121.297 118.600 0.372 0.000 2.432 23 c HA 0.775 5.341 4.570 -0.007 0.000 0.334 23 c C -0.126 174.078 174.090 0.190 0.000 1.155 23 c CA -0.411 56.050 56.329 0.220 0.000 1.335 23 c CB 0.177 42.688 42.510 0.002 0.000 1.964 23 c HN 1.062 nan 8.230 nan 0.000 0.444 24 S N 4.351 120.128 115.700 0.127 0.000 2.449 24 S HA 0.821 5.287 4.470 -0.007 0.000 0.310 24 S C -0.050 174.598 174.600 0.080 0.000 1.096 24 S CA -0.084 58.183 58.200 0.111 0.000 1.095 24 S CB 1.154 64.404 63.200 0.082 0.000 1.007 24 S HN 1.284 nan 8.310 nan 0.000 0.474 25 A N 3.235 126.109 122.820 0.090 0.000 2.293 25 A HA 0.608 4.924 4.320 -0.007 0.000 0.302 25 A C 1.240 178.848 177.584 0.041 0.000 1.119 25 A CA -0.293 51.777 52.037 0.054 0.000 0.823 25 A CB 0.833 19.871 19.000 0.063 0.000 1.097 25 A HN 0.970 nan 8.150 nan 0.000 0.491 26 S N 0.344 116.059 115.700 0.025 0.000 2.402 26 S HA 0.055 4.521 4.470 -0.007 0.000 0.229 26 S C 0.777 175.387 174.600 0.018 0.000 1.021 26 S CA 1.622 59.833 58.200 0.019 0.000 0.974 26 S CB -0.213 62.994 63.200 0.012 0.000 0.800 26 S HN 0.797 nan 8.310 nan 0.000 0.484 27 S N -0.254 115.458 115.700 0.019 0.000 2.607 27 S HA 0.467 4.933 4.470 -0.007 0.000 0.273 27 S C -0.888 173.729 174.600 0.028 0.000 1.148 27 S CA -0.726 57.485 58.200 0.018 0.000 0.833 27 S CB 1.951 65.158 63.200 0.012 0.000 1.130 27 S HN 0.271 nan 8.310 nan 0.000 0.470 28 S N 1.494 117.209 115.700 0.025 0.000 2.558 28 S HA 0.305 4.770 4.470 -0.007 0.000 0.293 28 S C 0.042 174.660 174.600 0.030 0.000 1.292 28 S CA -0.368 57.853 58.200 0.035 0.000 1.063 28 S CB -0.057 63.151 63.200 0.013 0.000 0.831 28 S HN 0.706 nan 8.310 nan 0.000 0.499 29 V N 0.878 120.824 119.914 0.052 0.000 2.823 29 V HA 0.560 4.676 4.120 -0.007 0.000 0.312 29 V C 0.629 176.717 176.094 -0.009 0.000 1.072 29 V CA -0.785 61.515 62.300 0.001 0.000 0.937 29 V CB 1.786 33.570 31.823 -0.066 0.000 1.013 29 V HN 0.697 nan 8.190 nan 0.000 0.430 30 S N 1.523 117.178 115.700 -0.075 0.000 2.387 30 S HA 0.188 4.654 4.470 -0.007 0.000 0.226 30 S C -0.077 174.276 174.600 -0.411 0.000 1.026 30 S CA 1.453 59.509 58.200 -0.239 0.000 0.972 30 S CB -0.402 62.633 63.200 -0.275 0.000 0.814 30 S HN 0.819 nan 8.310 nan 0.000 0.477 31 Y N -1.315 118.908 120.300 -0.129 0.000 2.689 31 Y HA 0.659 5.208 4.550 -0.001 0.000 0.333 31 Y C -0.690 174.785 175.900 -0.708 0.000 1.190 31 Y CA -1.357 56.564 58.100 -0.298 0.000 1.063 31 Y CB 1.088 39.347 38.460 -0.334 0.000 1.294 31 Y HN -0.076 nan 8.280 nan 0.000 0.466 32 M N 1.627 120.787 119.600 -0.733 0.000 2.259 32 M HA 0.434 4.910 4.480 -0.007 0.000 0.304 32 M C -1.651 174.182 176.300 -0.779 0.000 1.019 32 M CA -0.479 54.280 55.300 -0.903 0.000 0.922 32 M CB 0.996 32.914 32.600 -1.137 0.000 1.600 32 M HN 0.592 nan 8.290 nan 0.000 0.433 33 H N 2.413 121.332 119.070 -0.252 0.000 2.483 33 H HA 0.471 5.024 4.556 -0.006 0.000 0.338 33 H C -1.425 173.778 175.328 -0.210 0.000 1.152 33 H CA -0.140 55.835 56.048 -0.122 0.000 1.264 33 H CB 0.866 30.600 29.762 -0.047 0.000 1.510 33 H HN 0.721 nan 8.280 nan 0.000 0.530 34 W N 1.360 122.677 121.300 0.028 0.000 2.785 34 W HA 0.417 5.072 4.660 -0.009 0.000 0.333 34 W C -1.053 175.422 176.519 -0.073 0.000 1.062 34 W CA -0.503 56.916 57.345 0.123 0.000 1.233 34 W CB 1.104 30.662 29.460 0.163 0.000 1.413 34 W HN 0.315 nan 8.180 nan 0.000 0.489 35 F N 1.590 121.838 119.950 0.498 0.000 2.546 35 F HA 0.449 4.972 4.527 -0.007 0.000 0.320 35 F C 0.104 176.082 175.800 0.298 0.000 1.076 35 F CA -1.151 57.059 58.000 0.350 0.000 0.928 35 F CB 2.130 41.327 39.000 0.329 0.000 1.189 35 F HN 0.161 nan 8.300 nan 0.000 0.465 36 Q N 2.467 122.434 119.800 0.279 0.000 2.333 36 Q HA 0.396 4.732 4.340 -0.007 0.000 0.267 36 Q C -1.494 174.509 176.000 0.004 0.000 1.012 36 Q CA -0.733 55.045 55.803 -0.042 0.000 0.824 36 Q CB 2.011 30.658 28.738 -0.152 0.000 1.290 36 Q HN 0.741 nan 8.270 nan 0.000 0.449 37 Q N 3.700 123.454 119.800 -0.076 0.000 2.303 37 Q HA 0.312 4.648 4.340 -0.007 0.000 0.267 37 Q C -1.612 174.361 176.000 -0.045 0.000 1.011 37 Q CA -0.467 55.340 55.803 0.006 0.000 0.740 37 Q CB 1.653 30.467 28.738 0.126 0.000 1.250 37 Q HN 0.479 nan 8.270 nan 0.000 0.458 38 K N 3.976 124.358 120.400 -0.030 0.000 2.118 38 K HA 0.461 4.776 4.320 -0.007 0.000 0.267 38 K C -2.322 174.280 176.600 0.003 0.000 0.991 38 K CA -2.062 54.215 56.287 -0.017 0.000 0.916 38 K CB 1.018 33.511 32.500 -0.011 0.000 1.041 38 K HN 0.420 nan 8.250 nan 0.000 0.455 39 P HA -0.035 nan 4.420 nan 0.000 0.261 39 P C 0.342 177.649 177.300 0.012 0.000 1.203 39 P CA 0.810 63.921 63.100 0.017 0.000 0.767 39 P CB 0.257 31.971 31.700 0.023 0.000 0.785 40 G N 2.317 111.124 108.800 0.011 0.000 2.218 40 G HA2 -0.181 3.775 3.960 -0.007 0.000 0.216 40 G HA3 -0.181 3.775 3.960 -0.007 0.000 0.216 40 G C 0.235 175.137 174.900 0.003 0.000 0.994 40 G CA 0.236 45.339 45.100 0.006 0.000 0.637 40 G HN 0.863 nan 8.290 nan 0.000 0.505 41 T N -0.966 113.591 114.554 0.004 0.000 2.950 41 T HA 0.777 5.123 4.350 -0.007 0.000 0.288 41 T C 0.400 175.102 174.700 0.004 0.000 1.035 41 T CA 0.466 62.568 62.100 0.003 0.000 1.028 41 T CB 2.110 70.981 68.868 0.004 0.000 1.109 41 T HN 0.492 nan 8.240 nan 0.000 0.514 42 S N 2.020 117.722 115.700 0.002 0.000 2.681 42 S HA 0.532 4.998 4.470 -0.007 0.000 0.270 42 S C -2.426 172.186 174.600 0.020 0.000 1.209 42 S CA -0.953 57.243 58.200 -0.005 0.000 0.988 42 S CB 0.082 63.273 63.200 -0.015 0.000 1.006 42 S HN 0.680 nan 8.310 nan 0.000 0.558 43 P HA 0.364 nan 4.420 nan 0.000 0.268 43 P C -0.910 176.496 177.300 0.177 0.000 1.205 43 P CA -0.194 62.963 63.100 0.095 0.000 0.771 43 P CB 0.363 32.052 31.700 -0.018 0.000 0.858 44 K N 2.364 122.910 120.400 0.244 0.000 2.443 44 K HA 0.442 4.758 4.320 -0.007 0.000 0.252 44 K C -1.082 175.636 176.600 0.198 0.000 0.933 44 K CA -0.929 55.473 56.287 0.192 0.000 0.792 44 K CB 0.887 33.428 32.500 0.067 0.000 1.185 44 K HN 0.211 nan 8.250 nan 0.000 0.425 45 L N 4.113 125.385 121.223 0.082 0.000 2.559 45 L HA -0.012 4.324 4.340 -0.007 0.000 0.274 45 L C 0.580 177.359 176.870 -0.153 0.000 1.205 45 L CA 0.680 55.363 54.840 -0.261 0.000 0.907 45 L CB 0.649 42.548 42.059 -0.267 0.000 1.153 45 L HN 0.958 nan 8.230 nan 0.000 0.490 46 C N 5.138 124.353 119.300 -0.142 0.000 2.406 46 C HA 0.453 4.909 4.460 -0.007 0.000 0.343 46 C C 0.641 175.613 174.990 -0.031 0.000 1.397 46 C CA -0.462 58.511 59.018 -0.074 0.000 2.069 46 C CB -0.146 27.634 27.740 0.067 0.000 2.374 46 C HN 0.694 nan 8.230 nan 0.000 0.545 47 I N 0.606 121.223 120.570 0.078 0.000 2.499 47 I HA 0.343 4.508 4.170 -0.007 0.000 0.288 47 I C -1.446 174.811 176.117 0.234 0.000 1.048 47 I CA -0.597 60.804 61.300 0.169 0.000 1.062 47 I CB 1.737 39.881 38.000 0.240 0.000 1.238 47 I HN 0.183 nan 8.210 nan 0.000 0.426 48 Y N 5.284 125.619 120.300 0.058 0.000 2.387 48 Y HA 0.313 4.861 4.550 -0.004 0.000 0.336 48 Y C 0.697 176.646 175.900 0.082 0.000 1.067 48 Y CA -0.980 57.172 58.100 0.087 0.000 1.114 48 Y CB 1.332 39.784 38.460 -0.013 0.000 1.208 48 Y HN 0.745 nan 8.280 nan 0.000 0.458 49 T N 2.448 116.769 114.554 -0.388 0.000 3.433 49 T HA -0.274 4.071 4.350 -0.007 0.000 0.412 49 T C 0.628 175.206 174.700 -0.203 0.000 0.768 49 T CA 1.145 62.830 62.100 -0.692 0.000 2.077 49 T CB -2.599 65.518 68.868 -1.252 0.000 1.700 49 T HN 1.203 nan 8.240 nan 0.000 0.666 50 T N -1.016 113.515 114.554 -0.039 0.000 12.380 50 T HA -0.332 4.014 4.350 -0.007 0.000 0.415 50 T C 1.268 176.088 174.700 0.201 0.000 1.471 50 T CA 2.661 64.870 62.100 0.181 0.000 2.420 50 T CB -2.062 66.995 68.868 0.316 0.000 2.818 50 T HN 2.011 nan 8.240 nan 0.000 0.798 51 S N 0.186 115.959 115.700 0.123 0.000 2.817 51 S HA 0.361 4.827 4.470 -0.007 0.000 0.262 51 S C -0.343 174.307 174.600 0.083 0.000 1.051 51 S CA -0.312 57.953 58.200 0.108 0.000 1.185 51 S CB 0.230 63.489 63.200 0.097 0.000 1.152 51 S HN 0.614 nan 8.310 nan 0.000 0.653 52 N N 2.788 121.533 118.700 0.076 0.000 2.419 52 N HA 0.378 5.114 4.740 -0.007 0.000 0.264 52 N C -0.850 174.727 175.510 0.112 0.000 1.031 52 N CA -0.630 52.475 53.050 0.091 0.000 0.951 52 N CB 0.777 39.323 38.487 0.098 0.000 1.101 52 N HN 0.174 nan 8.380 nan 0.000 0.488 53 L N 2.354 123.623 121.223 0.077 0.000 2.534 53 L HA 0.119 4.455 4.340 -0.007 0.000 0.271 53 L C 0.803 177.690 176.870 0.029 0.000 1.178 53 L CA 0.230 55.097 54.840 0.044 0.000 0.907 53 L CB -0.615 41.464 42.059 0.033 0.000 1.164 53 L HN 0.614 nan 8.230 nan 0.000 0.482 54 A N 3.787 126.603 122.820 -0.006 0.000 2.322 54 A HA 0.310 4.626 4.320 -0.007 0.000 0.269 54 A C 0.642 178.191 177.584 -0.058 0.000 1.094 54 A CA -0.314 51.699 52.037 -0.041 0.000 0.807 54 A CB 0.529 19.483 19.000 -0.077 0.000 1.047 54 A HN 0.755 nan 8.150 nan 0.000 0.487 55 S N 0.385 116.049 115.700 -0.059 0.000 2.643 55 S HA 0.300 4.766 4.470 -0.007 0.000 0.310 55 S C 1.526 176.092 174.600 -0.056 0.000 1.253 55 S CA 1.530 59.700 58.200 -0.050 0.000 1.047 55 S CB -0.423 62.746 63.200 -0.052 0.000 0.767 55 S HN 2.548 nan 8.310 nan 0.000 0.498 56 G N 2.562 111.334 108.800 -0.046 0.000 2.184 56 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.264 56 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.264 56 G C 0.065 174.921 174.900 -0.073 0.000 0.975 56 G CA 0.194 45.265 45.100 -0.048 0.000 0.642 56 G HN 1.148 nan 8.290 nan 0.000 0.536 57 V N 2.805 122.657 119.914 -0.104 0.000 2.427 57 V HA 0.558 4.674 4.120 -0.007 0.000 0.286 57 V C -1.023 175.022 176.094 -0.081 0.000 1.034 57 V CA -1.452 60.733 62.300 -0.191 0.000 0.893 57 V CB 1.568 33.199 31.823 -0.321 0.000 0.982 57 V HN 0.241 nan 8.190 nan 0.000 0.452 58 P HA 0.202 nan 4.420 nan 0.000 0.272 58 P C 0.366 177.774 177.300 0.180 0.000 1.240 58 P CA -0.366 62.803 63.100 0.114 0.000 0.791 58 P CB 0.991 32.801 31.700 0.182 0.000 0.978 59 A N 1.930 124.827 122.820 0.128 0.000 2.239 59 A HA -0.109 4.207 4.320 -0.007 0.000 0.209 59 A C 1.893 179.545 177.584 0.114 0.000 1.171 59 A CA 0.510 52.611 52.037 0.108 0.000 0.768 59 A CB -0.855 18.181 19.000 0.060 0.000 0.790 59 A HN 0.656 nan 8.150 nan 0.000 0.478 60 R N -1.821 118.761 120.500 0.138 0.000 2.276 60 R HA 0.124 4.460 4.340 -0.007 0.000 0.203 60 R C -0.493 175.783 176.300 -0.040 0.000 1.017 60 R CA 0.092 56.204 56.100 0.019 0.000 1.010 60 R CB -0.331 29.940 30.300 -0.049 0.000 0.900 60 R HN 0.304 nan 8.270 nan 0.000 0.469 61 F N 1.604 121.531 119.950 -0.039 0.000 2.378 61 F HA 0.412 4.934 4.527 -0.008 0.000 0.325 61 F C 0.696 176.457 175.800 -0.065 0.000 1.097 61 F CA -0.269 57.691 58.000 -0.068 0.000 1.079 61 F CB 1.648 40.620 39.000 -0.047 0.000 1.240 61 F HN 0.125 nan 8.300 nan 0.000 0.519 62 S N -0.391 115.353 115.700 0.073 0.000 2.615 62 S HA 0.847 5.313 4.470 -0.007 0.000 0.268 62 S C -0.895 173.686 174.600 -0.033 0.000 1.146 62 S CA -0.693 57.527 58.200 0.034 0.000 0.818 62 S CB 1.386 64.593 63.200 0.013 0.000 1.111 62 S HN 1.033 nan 8.310 nan 0.000 0.465 63 G N -0.143 108.663 108.800 0.010 0.000 2.680 63 G HA2 0.861 4.816 3.960 -0.007 0.000 0.290 63 G HA3 0.861 4.816 3.960 -0.007 0.000 0.290 63 G C -0.776 174.181 174.900 0.095 0.000 1.355 63 G CA -0.282 44.836 45.100 0.029 0.000 0.903 63 G HN 1.856 nan 8.290 nan 0.000 0.474 64 S N -1.767 114.024 115.700 0.152 0.000 2.661 64 S HA 0.945 5.411 4.470 -0.007 0.000 0.268 64 S C -0.036 174.656 174.600 0.154 0.000 1.162 64 S CA 0.261 58.535 58.200 0.124 0.000 0.817 64 S CB 1.424 64.652 63.200 0.047 0.000 1.141 64 S HN 2.739 nan 8.310 nan 0.000 0.477 65 G N -0.128 108.672 108.800 0.001 0.000 2.384 65 G HA2 0.482 4.438 3.960 -0.007 0.000 0.668 65 G HA3 0.482 4.438 3.960 -0.007 0.000 0.668 65 G C -0.511 174.130 174.900 -0.432 0.000 1.280 65 G CA 0.342 45.276 45.100 -0.277 0.000 0.992 65 G HN 2.558 nan 8.290 nan 0.000 0.512 66 S N -2.000 113.205 115.700 -0.825 0.000 2.656 66 S HA 0.870 5.336 4.470 -0.007 0.000 0.265 66 S C 1.258 175.583 174.600 -0.458 0.000 1.110 66 S CA 0.679 58.563 58.200 -0.527 0.000 0.821 66 S CB 0.990 64.082 63.200 -0.180 0.000 1.099 66 S HN 3.148 nan 8.310 nan 0.000 0.471 67 G N 1.492 110.214 108.800 -0.130 0.000 2.602 67 G HA2 -0.318 3.638 3.960 -0.007 0.000 0.310 67 G HA3 -0.318 3.638 3.960 -0.007 0.000 0.310 67 G C 0.829 175.759 174.900 0.050 0.000 1.183 67 G CA 1.671 46.744 45.100 -0.044 0.000 0.979 67 G HN 2.399 nan 8.290 nan 0.000 0.545 68 T N -2.684 111.865 114.554 -0.007 0.000 3.174 68 T HA 0.630 4.976 4.350 -0.007 0.000 0.269 68 T C 0.304 175.032 174.700 0.047 0.000 1.017 68 T CA 1.025 63.173 62.100 0.081 0.000 0.899 68 T CB 0.324 69.220 68.868 0.047 0.000 1.077 68 T HN 1.046 nan 8.240 nan 0.000 0.552 69 S N 1.022 116.619 115.700 -0.171 0.000 2.779 69 S HA 0.652 5.118 4.470 -0.007 0.000 0.293 69 S C -1.677 172.713 174.600 -0.351 0.000 1.150 69 S CA -0.672 57.450 58.200 -0.129 0.000 1.057 69 S CB 0.694 63.838 63.200 -0.094 0.000 1.021 69 S HN 0.423 nan 8.310 nan 0.000 0.485 70 Y N 0.954 121.319 120.300 0.107 0.000 2.570 70 Y HA 0.753 5.300 4.550 -0.006 0.000 0.345 70 Y C 0.489 176.567 175.900 0.297 0.000 1.014 70 Y CA -0.759 57.455 58.100 0.189 0.000 1.063 70 Y CB 2.073 40.661 38.460 0.213 0.000 1.272 70 Y HN 0.652 nan 8.280 nan 0.000 0.477 71 S N 1.431 117.405 115.700 0.457 0.000 2.579 71 S HA 0.787 5.253 4.470 -0.007 0.000 0.272 71 S C -1.905 172.673 174.600 -0.038 0.000 1.141 71 S CA -0.911 57.447 58.200 0.263 0.000 0.843 71 S CB 1.912 65.162 63.200 0.082 0.000 1.122 71 S HN 0.812 nan 8.310 nan 0.000 0.468 72 L N 0.922 121.833 121.223 -0.520 0.000 2.362 72 L HA 0.859 5.195 4.340 -0.007 0.000 0.271 72 L C -1.423 175.168 176.870 -0.465 0.000 1.002 72 L CA -0.119 54.248 54.840 -0.788 0.000 0.818 72 L CB 2.203 43.300 42.059 -1.604 0.000 1.298 72 L HN 0.925 nan 8.230 nan 0.000 0.420 73 T N 5.451 119.802 114.554 -0.339 0.000 2.928 73 T HA 0.522 4.868 4.350 -0.007 0.000 0.296 73 T C -0.517 173.980 174.700 -0.340 0.000 1.000 73 T CA -0.269 61.658 62.100 -0.287 0.000 0.989 73 T CB 1.348 70.108 68.868 -0.180 0.000 1.005 73 T HN 0.385 nan 8.240 nan 0.000 0.442 74 I N 3.136 123.451 120.570 -0.426 0.000 2.312 74 I HA 0.181 4.347 4.170 -0.007 0.000 0.290 74 I C 1.743 177.676 176.117 -0.308 0.000 1.008 74 I CA -0.508 60.472 61.300 -0.533 0.000 1.226 74 I CB 1.672 39.272 38.000 -0.667 0.000 1.371 74 I HN 0.784 nan 8.210 nan 0.000 0.468 75 S N 6.423 121.984 115.700 -0.232 0.000 2.348 75 S HA -0.076 4.390 4.470 -0.007 0.000 0.221 75 S C 0.894 175.415 174.600 -0.132 0.000 1.033 75 S CA 0.716 58.830 58.200 -0.144 0.000 1.010 75 S CB -0.090 63.053 63.200 -0.095 0.000 0.891 75 S HN 0.674 nan 8.310 nan 0.000 0.442 76 R N 0.399 120.816 120.500 -0.139 0.000 2.473 76 R HA 0.467 4.803 4.340 -0.007 0.000 0.303 76 R C -1.231 174.997 176.300 -0.120 0.000 1.002 76 R CA -0.450 55.587 56.100 -0.105 0.000 0.884 76 R CB 1.281 31.541 30.300 -0.067 0.000 1.173 76 R HN 0.269 nan 8.270 nan 0.000 0.464 77 M N 2.639 122.170 119.600 -0.114 0.000 2.327 77 M HA 0.007 4.483 4.480 -0.007 0.000 0.353 77 M C -0.330 175.936 176.300 -0.055 0.000 1.539 77 M CA 1.071 56.309 55.300 -0.102 0.000 1.039 77 M CB 0.299 32.853 32.600 -0.077 0.000 1.967 77 M HN 0.369 nan 8.290 nan 0.000 0.459 78 E N 3.351 123.530 120.200 -0.036 0.000 2.212 78 E HA 0.454 4.800 4.350 -0.007 0.000 0.270 78 E C 0.442 177.056 176.600 0.022 0.000 0.956 78 E CA 0.200 56.602 56.400 0.002 0.000 0.825 78 E CB 1.649 31.365 29.700 0.026 0.000 1.167 78 E HN 0.836 nan 8.360 nan 0.000 0.400 79 A N 2.343 125.174 122.820 0.018 0.000 1.908 79 A HA -0.232 4.084 4.320 -0.007 0.000 0.218 79 A C 1.659 179.270 177.584 0.046 0.000 1.181 79 A CA 2.086 54.135 52.037 0.021 0.000 0.627 79 A CB -0.545 18.457 19.000 0.004 0.000 0.818 79 A HN 0.723 nan 8.150 nan 0.000 0.445 80 E N -0.334 119.900 120.200 0.057 0.000 2.401 80 E HA -0.212 4.134 4.350 -0.007 0.000 0.199 80 E C 0.323 177.001 176.600 0.131 0.000 1.023 80 E CA 1.230 57.676 56.400 0.077 0.000 0.859 80 E CB -0.388 29.354 29.700 0.070 0.000 0.780 80 E HN 0.515 nan 8.360 nan 0.000 0.523 81 D N 1.627 122.125 120.400 0.165 0.000 2.312 81 D HA 0.037 4.673 4.640 -0.007 0.000 0.211 81 D C 0.467 176.936 176.300 0.282 0.000 0.964 81 D CA 0.838 55.006 54.000 0.281 0.000 0.877 81 D CB -0.121 40.789 40.800 0.183 0.000 0.924 81 D HN 0.307 nan 8.370 nan 0.000 0.515 82 A N 0.587 123.507 122.820 0.166 0.000 2.553 82 A HA 0.421 4.736 4.320 -0.007 0.000 0.258 82 A C 0.536 178.194 177.584 0.124 0.000 1.069 82 A CA 0.800 52.925 52.037 0.147 0.000 0.767 82 A CB -0.199 18.852 19.000 0.086 0.000 0.997 82 A HN 0.256 nan 8.150 nan 0.000 0.512 83 A N 2.275 125.182 122.820 0.144 0.000 2.375 83 A HA 0.690 5.006 4.320 -0.007 0.000 0.299 83 A C -0.292 177.276 177.584 -0.027 0.000 1.044 83 A CA -0.215 51.816 52.037 -0.010 0.000 0.585 83 A CB 0.065 18.944 19.000 -0.202 0.000 1.438 83 A HN 0.950 nan 8.150 nan 0.000 0.574 84 T N 1.122 115.581 114.554 -0.158 0.000 2.771 84 T HA 0.617 4.963 4.350 -0.007 0.000 0.281 84 T C -1.387 173.117 174.700 -0.326 0.000 0.982 84 T CA 0.356 62.358 62.100 -0.164 0.000 0.978 84 T CB 0.098 68.861 68.868 -0.175 0.000 0.930 84 T HN 0.341 nan 8.240 nan 0.000 0.447 85 Y N 2.121 122.363 120.300 -0.095 0.000 2.342 85 Y HA 0.515 5.061 4.550 -0.007 0.000 0.334 85 Y C -0.425 175.477 175.900 0.003 0.000 1.067 85 Y CA -0.863 57.285 58.100 0.081 0.000 1.128 85 Y CB 1.060 39.633 38.460 0.188 0.000 1.200 85 Y HN 0.577 nan 8.280 nan 0.000 0.464 86 Y N 1.635 122.247 120.300 0.520 0.000 2.361 86 Y HA 0.441 4.987 4.550 -0.007 0.000 0.337 86 Y C -0.059 176.071 175.900 0.384 0.000 0.965 86 Y CA -1.497 56.851 58.100 0.412 0.000 1.091 86 Y CB 1.198 39.846 38.460 0.313 0.000 1.182 86 Y HN 0.730 nan 8.280 nan 0.000 0.450 87 c N 2.356 121.033 118.600 0.128 0.000 2.536 87 c HA 0.704 5.270 4.570 -0.007 0.000 0.396 87 c C -0.270 173.733 174.090 -0.145 0.000 1.279 87 c CA -0.472 55.498 56.329 -0.599 0.000 2.148 87 c CB 0.660 42.446 42.510 -1.207 0.000 2.584 87 c HN 0.908 nan 8.230 nan 0.000 0.579 88 Q N 1.692 121.377 119.800 -0.191 0.000 2.389 88 Q HA 0.570 4.905 4.340 -0.007 0.000 0.277 88 Q C -1.518 174.359 176.000 -0.204 0.000 1.082 88 Q CA -0.199 55.506 55.803 -0.164 0.000 0.810 88 Q CB 2.337 31.026 28.738 -0.081 0.000 1.374 88 Q HN 0.957 nan 8.270 nan 0.000 0.422 89 Q N 1.430 121.081 119.800 -0.248 0.000 2.375 89 Q HA 0.549 4.885 4.340 -0.007 0.000 0.271 89 Q C -0.997 174.900 176.000 -0.173 0.000 1.074 89 Q CA -0.529 55.161 55.803 -0.189 0.000 0.808 89 Q CB 1.977 30.594 28.738 -0.202 0.000 1.327 89 Q HN 0.631 nan 8.270 nan 0.000 0.441 90 R N 1.427 121.892 120.500 -0.057 0.000 2.590 90 R HA 0.290 4.626 4.340 -0.007 0.000 0.410 90 R C 0.313 176.596 176.300 -0.029 0.000 1.010 90 R CA 0.158 56.178 56.100 -0.133 0.000 1.155 90 R CB 0.756 30.986 30.300 -0.117 0.000 1.455 90 R HN 0.709 nan 8.270 nan 0.000 0.567 91 S N 0.014 115.718 115.700 0.007 0.000 2.453 91 S HA 0.007 4.473 4.470 -0.007 0.000 0.231 91 S C 0.761 175.407 174.600 0.075 0.000 1.005 91 S CA 0.902 59.138 58.200 0.060 0.000 0.949 91 S CB 0.335 63.555 63.200 0.034 0.000 0.774 91 S HN 0.168 nan 8.310 nan 0.000 0.510 92 T N 1.292 115.862 114.554 0.027 0.000 2.861 92 T HA 0.485 4.831 4.350 -0.007 0.000 0.287 92 T C -1.287 173.445 174.700 0.054 0.000 1.003 92 T CA -0.481 61.668 62.100 0.082 0.000 0.977 92 T CB 1.039 69.933 68.868 0.042 0.000 0.996 92 T HN 0.020 nan 8.240 nan 0.000 0.448 93 Y N 3.924 124.215 120.300 -0.013 0.000 2.304 93 Y HA 0.408 4.953 4.550 -0.008 0.000 0.328 93 Y C -1.325 174.567 175.900 -0.015 0.000 1.123 93 Y CA -1.910 56.180 58.100 -0.017 0.000 1.218 93 Y CB 0.468 38.921 38.460 -0.011 0.000 1.207 93 Y HN 0.414 nan 8.280 nan 0.000 0.495 94 P HA 0.237 nan 4.420 nan 0.000 0.276 94 P C -2.869 174.263 177.300 -0.280 0.000 1.244 94 P CA -1.923 61.122 63.100 -0.091 0.000 0.801 94 P CB 0.817 32.502 31.700 -0.024 0.000 1.006 95 P HA 0.093 nan 4.420 nan 0.000 0.267 95 P C -0.154 176.924 177.300 -0.370 0.000 1.209 95 P CA 0.411 63.225 63.100 -0.477 0.000 0.763 95 P CB 0.019 31.392 31.700 -0.545 0.000 0.816 96 T N 0.380 114.719 114.554 -0.359 0.000 2.924 96 T HA 0.757 5.103 4.350 -0.007 0.000 0.291 96 T C -0.639 173.845 174.700 -0.361 0.000 1.045 96 T CA -0.637 61.315 62.100 -0.248 0.000 1.015 96 T CB 0.881 69.685 68.868 -0.108 0.000 1.103 96 T HN 0.042 nan 8.240 nan 0.000 0.496 97 F N -0.030 119.867 119.950 -0.089 0.000 2.522 97 F HA 0.699 5.223 4.527 -0.005 0.000 0.324 97 F C 1.105 176.904 175.800 -0.001 0.000 1.077 97 F CA -0.882 57.079 58.000 -0.065 0.000 0.944 97 F CB 1.565 40.483 39.000 -0.138 0.000 1.175 97 F HN 0.997 nan 8.300 nan 0.000 0.468 98 G N -0.197 108.750 108.800 0.245 0.000 2.651 98 G HA2 0.238 4.194 3.960 -0.007 0.000 0.260 98 G HA3 0.238 4.194 3.960 -0.007 0.000 0.260 98 G C 0.829 175.892 174.900 0.273 0.000 1.216 98 G CA -0.072 45.141 45.100 0.189 0.000 0.913 98 G HN 0.702 nan 8.290 nan 0.000 0.535 99 S N -0.736 115.081 115.700 0.195 0.000 2.481 99 S HA 0.287 4.753 4.470 -0.007 0.000 0.231 99 S C 1.190 175.906 174.600 0.193 0.000 0.996 99 S CA 1.374 59.684 58.200 0.183 0.000 0.942 99 S CB -0.857 62.407 63.200 0.108 0.000 0.768 99 S HN 2.307 nan 8.310 nan 0.000 0.520 100 G N -0.587 108.292 108.800 0.133 0.000 2.697 100 G HA2 -0.082 3.874 3.960 -0.007 0.000 0.686 100 G HA3 -0.082 3.874 3.960 -0.007 0.000 0.686 100 G C -0.641 174.235 174.900 -0.040 0.000 1.179 100 G CA -0.418 44.604 45.100 -0.130 0.000 0.765 100 G HN 0.311 nan 8.290 nan 0.000 0.649 101 T N 2.186 116.733 114.554 -0.013 0.000 2.791 101 T HA 0.466 4.812 4.350 -0.007 0.000 0.288 101 T C 0.375 175.121 174.700 0.077 0.000 0.999 101 T CA -0.502 61.642 62.100 0.072 0.000 0.952 101 T CB 1.322 70.271 68.868 0.134 0.000 0.938 101 T HN 0.632 nan 8.240 nan 0.000 0.444 102 K N 3.854 124.281 120.400 0.045 0.000 2.310 102 K HA 0.324 4.640 4.320 -0.007 0.000 0.290 102 K C -0.795 175.868 176.600 0.106 0.000 1.077 102 K CA -0.662 55.661 56.287 0.061 0.000 0.922 102 K CB 0.286 32.806 32.500 0.034 0.000 1.057 102 K HN 0.325 nan 8.250 nan 0.000 0.479 103 L N 5.678 127.002 121.223 0.168 0.000 2.262 103 L HA 0.256 4.592 4.340 -0.007 0.000 0.288 103 L C -0.572 176.388 176.870 0.151 0.000 1.035 103 L CA 0.143 55.079 54.840 0.159 0.000 0.820 103 L CB 0.904 43.093 42.059 0.217 0.000 1.204 103 L HN 0.597 nan 8.230 nan 0.000 0.424 104 E N 4.958 125.241 120.200 0.138 0.000 2.243 104 E HA 0.444 4.790 4.350 -0.007 0.000 0.260 104 E C -0.760 175.924 176.600 0.140 0.000 0.985 104 E CA -0.994 55.504 56.400 0.164 0.000 0.858 104 E CB 2.034 31.883 29.700 0.249 0.000 1.210 104 E HN 0.470 nan 8.360 nan 0.000 0.411 105 I N 1.324 121.969 120.570 0.125 0.000 2.365 105 I HA 0.159 4.325 4.170 -0.007 0.000 0.291 105 I C 0.521 176.696 176.117 0.098 0.000 1.004 105 I CA -0.407 60.935 61.300 0.070 0.000 1.311 105 I CB 0.675 38.678 38.000 0.004 0.000 1.401 105 I HN 0.176 nan 8.210 nan 0.000 0.491 106 K N 7.178 127.616 120.400 0.063 0.000 2.172 106 K HA 0.525 4.840 4.320 -0.007 0.000 0.276 106 K C -0.477 176.009 176.600 -0.190 0.000 1.013 106 K CA -0.463 55.858 56.287 0.057 0.000 0.913 106 K CB 1.114 33.682 32.500 0.112 0.000 1.055 106 K HN 0.727 nan 8.250 nan 0.000 0.461 107 R N 1.090 121.264 120.500 -0.543 0.000 2.870 107 R HA 0.593 4.929 4.340 -0.007 0.000 0.262 107 R C -1.247 174.797 176.300 -0.426 0.000 1.112 107 R CA -1.057 54.758 56.100 -0.475 0.000 0.976 107 R CB 0.451 30.443 30.300 -0.513 0.000 1.261 107 R HN 0.443 nan 8.270 nan 0.000 0.453 108 A N 1.056 123.739 122.820 -0.229 0.000 2.462 108 A HA 0.194 4.510 4.320 -0.007 0.000 0.243 108 A C -0.572 177.023 177.584 0.019 0.000 1.076 108 A CA -0.151 51.842 52.037 -0.072 0.000 0.773 108 A CB -0.191 18.791 19.000 -0.031 0.000 1.010 108 A HN 0.621 nan 8.150 nan 0.000 0.493 109 D N 0.339 120.838 120.400 0.165 0.000 2.400 109 D HA 0.454 5.090 4.640 -0.007 0.000 0.238 109 D C 0.136 176.584 176.300 0.247 0.000 1.157 109 D CA 1.537 55.723 54.000 0.310 0.000 0.889 109 D CB 0.942 41.885 40.800 0.238 0.000 1.199 109 D HN 0.801 nan 8.370 nan 0.000 0.436 110 A N 0.648 123.674 122.820 0.342 0.000 2.488 110 A HA 0.654 4.970 4.320 -0.007 0.000 0.295 110 A C -0.582 177.187 177.584 0.307 0.000 1.045 110 A CA -0.619 51.572 52.037 0.256 0.000 0.703 110 A CB 1.341 20.462 19.000 0.202 0.000 1.271 110 A HN 0.543 nan 8.150 nan 0.000 0.400 111 A N 3.244 126.193 122.820 0.214 0.000 2.351 111 A HA 0.772 5.088 4.320 -0.007 0.000 0.257 111 A C -2.370 175.267 177.584 0.089 0.000 1.087 111 A CA -1.365 50.771 52.037 0.165 0.000 0.798 111 A CB -0.314 18.763 19.000 0.127 0.000 1.033 111 A HN 0.573 nan 8.150 nan 0.000 0.488 112 P HA 0.188 nan 4.420 nan 0.000 0.276 112 P C -0.440 176.878 177.300 0.030 0.000 1.230 112 P CA 0.104 63.206 63.100 0.004 0.000 0.776 112 P CB 0.563 32.083 31.700 -0.300 0.000 0.888 113 T N 2.832 117.437 114.554 0.085 0.000 2.761 113 T HA 0.263 4.608 4.350 -0.007 0.000 0.296 113 T C 0.226 174.961 174.700 0.057 0.000 0.934 113 T CA -0.090 62.047 62.100 0.061 0.000 1.091 113 T CB 0.105 69.014 68.868 0.068 0.000 0.896 113 T HN 0.090 nan 8.240 nan 0.000 0.515 114 V N 3.627 123.552 119.914 0.018 0.000 2.513 114 V HA 0.642 4.758 4.120 -0.007 0.000 0.299 114 V C 0.034 176.120 176.094 -0.012 0.000 1.035 114 V CA -0.643 61.654 62.300 -0.005 0.000 0.889 114 V CB 1.959 33.742 31.823 -0.066 0.000 0.988 114 V HN 0.904 nan 8.190 nan 0.000 0.440 115 S N 4.309 120.007 115.700 -0.003 0.000 2.575 115 S HA 0.653 5.118 4.470 -0.007 0.000 0.278 115 S C -0.816 173.634 174.600 -0.250 0.000 1.139 115 S CA -0.362 57.765 58.200 -0.123 0.000 0.954 115 S CB 1.850 65.052 63.200 0.003 0.000 1.054 115 S HN 0.684 nan 8.310 nan 0.000 0.483 116 I N 2.927 123.248 120.570 -0.416 0.000 2.493 116 I HA 0.711 4.877 4.170 -0.007 0.000 0.298 116 I C -1.858 173.869 176.117 -0.650 0.000 0.998 116 I CA -0.910 60.211 61.300 -0.300 0.000 1.137 116 I CB 0.881 38.893 38.000 0.020 0.000 1.310 116 I HN 0.590 nan 8.210 nan 0.000 0.445 117 F N 7.104 126.999 119.950 -0.093 0.000 2.557 117 F HA 0.532 5.055 4.527 -0.007 0.000 0.316 117 F C -2.324 173.234 175.800 -0.403 0.000 1.141 117 F CA -1.922 55.932 58.000 -0.244 0.000 0.922 117 F CB 1.590 40.484 39.000 -0.176 0.000 1.194 117 F HN 0.261 nan 8.300 nan 0.000 0.443 118 P HA 0.290 nan 4.420 nan 0.000 0.276 118 P C -2.648 174.475 177.300 -0.295 0.000 1.252 118 P CA -1.735 60.965 63.100 -0.667 0.000 0.802 118 P CB -0.022 31.139 31.700 -0.898 0.000 1.035 119 P HA 0.007 nan 4.420 nan 0.000 0.266 119 P C 0.091 177.282 177.300 -0.182 0.000 1.193 119 P CA 0.324 63.240 63.100 -0.306 0.000 0.770 119 P CB -0.011 31.371 31.700 -0.529 0.000 0.836 120 S N 0.158 115.773 115.700 -0.142 0.000 2.652 120 S HA 0.191 4.657 4.470 -0.007 0.000 0.270 120 S C 1.465 176.025 174.600 -0.068 0.000 1.243 120 S CA 0.084 58.230 58.200 -0.089 0.000 0.999 120 S CB 0.675 63.828 63.200 -0.078 0.000 0.973 120 S HN 0.505 nan 8.310 nan 0.000 0.544 121 S N 0.856 116.534 115.700 -0.037 0.000 2.383 121 S HA -0.171 4.295 4.470 -0.007 0.000 0.227 121 S C 1.337 175.922 174.600 -0.025 0.000 1.026 121 S CA 1.166 59.355 58.200 -0.018 0.000 0.981 121 S CB -0.879 62.319 63.200 -0.005 0.000 0.818 121 S HN 0.789 nan 8.310 nan 0.000 0.472 122 E N 1.489 121.670 120.200 -0.032 0.000 2.085 122 E HA -0.171 4.175 4.350 -0.007 0.000 0.194 122 E C 2.201 178.777 176.600 -0.041 0.000 0.994 122 E CA 1.461 57.841 56.400 -0.033 0.000 0.801 122 E CB -0.337 29.341 29.700 -0.035 0.000 0.743 122 E HN 0.750 nan 8.360 nan 0.000 0.453 123 Q N 0.105 119.870 119.800 -0.059 0.000 2.378 123 Q HA -0.023 4.313 4.340 -0.007 0.000 0.205 123 Q C 1.514 177.475 176.000 -0.064 0.000 0.954 123 Q CA 0.398 56.158 55.803 -0.071 0.000 0.901 123 Q CB 0.127 28.803 28.738 -0.103 0.000 0.981 123 Q HN 0.326 nan 8.270 nan 0.000 0.483 124 L N 0.037 121.229 121.223 -0.051 0.000 2.622 124 L HA -0.046 4.290 4.340 -0.007 0.000 0.233 124 L C 2.114 178.978 176.870 -0.010 0.000 1.156 124 L CA 0.579 55.404 54.840 -0.026 0.000 0.866 124 L CB -0.142 41.917 42.059 0.001 0.000 0.980 124 L HN 0.183 nan 8.230 nan 0.000 0.448 125 T N -1.416 113.129 114.554 -0.016 0.000 3.043 125 T HA -0.021 4.325 4.350 -0.007 0.000 0.263 125 T C 1.309 176.002 174.700 -0.011 0.000 1.094 125 T CA 0.706 62.800 62.100 -0.010 0.000 1.127 125 T CB 0.088 68.950 68.868 -0.011 0.000 0.905 125 T HN 0.493 nan 8.240 nan 0.000 0.490 126 S N -0.814 114.875 115.700 -0.019 0.000 2.646 126 S HA 0.553 5.019 4.470 -0.007 0.000 0.273 126 S C 1.466 176.057 174.600 -0.015 0.000 1.168 126 S CA -0.051 58.138 58.200 -0.019 0.000 1.013 126 S CB 0.845 64.028 63.200 -0.029 0.000 1.098 126 S HN 0.216 nan 8.310 nan 0.000 0.544 127 G N -1.070 107.721 108.800 -0.014 0.000 3.233 127 G HA2 0.510 4.466 3.960 -0.007 0.000 0.227 127 G HA3 0.510 4.466 3.960 -0.007 0.000 0.227 127 G C 0.358 175.250 174.900 -0.014 0.000 1.175 127 G CA -0.035 45.060 45.100 -0.007 0.000 0.781 127 G HN 1.017 nan 8.290 nan 0.000 0.542 128 G N -1.171 107.607 108.800 -0.035 0.000 2.519 128 G HA2 0.683 4.639 3.960 -0.007 0.000 0.307 128 G HA3 0.683 4.639 3.960 -0.007 0.000 0.307 128 G C -1.227 173.608 174.900 -0.107 0.000 1.266 128 G CA -0.221 44.844 45.100 -0.059 0.000 0.970 128 G HN 0.622 nan 8.290 nan 0.000 0.481 129 A N 0.685 123.409 122.820 -0.160 0.000 2.375 129 A HA 0.782 5.098 4.320 -0.007 0.000 0.295 129 A C -0.367 177.012 177.584 -0.340 0.000 1.066 129 A CA -0.510 51.333 52.037 -0.323 0.000 0.722 129 A CB 1.548 20.244 19.000 -0.508 0.000 1.206 129 A HN 0.772 nan 8.150 nan 0.000 0.435 130 S N 1.010 116.511 115.700 -0.333 0.000 2.478 130 S HA 0.599 5.065 4.470 -0.007 0.000 0.312 130 S C -0.276 174.145 174.600 -0.298 0.000 1.094 130 S CA -0.506 57.519 58.200 -0.292 0.000 1.081 130 S CB 1.512 64.591 63.200 -0.201 0.000 1.007 130 S HN 0.683 nan 8.310 nan 0.000 0.475 131 V N 3.325 123.056 119.914 -0.305 0.000 2.427 131 V HA 0.552 4.668 4.120 -0.007 0.000 0.286 131 V C -0.203 175.868 176.094 -0.040 0.000 1.034 131 V CA -0.701 61.509 62.300 -0.150 0.000 0.893 131 V CB 1.422 33.194 31.823 -0.084 0.000 0.982 131 V HN 0.629 nan 8.190 nan 0.000 0.452 132 V N 3.641 123.624 119.914 0.116 0.000 2.495 132 V HA 0.442 4.558 4.120 -0.007 0.000 0.298 132 V C -0.271 175.905 176.094 0.136 0.000 1.031 132 V CA -0.421 61.928 62.300 0.081 0.000 0.871 132 V CB 1.793 33.511 31.823 -0.175 0.000 0.988 132 V HN 1.061 nan 8.190 nan 0.000 0.432 133 c N 6.361 125.012 118.600 0.085 0.000 2.408 133 c HA 0.766 5.332 4.570 -0.007 0.000 0.321 133 c C -0.944 173.043 174.090 -0.171 0.000 1.245 133 c CA -0.623 55.636 56.329 -0.116 0.000 1.523 133 c CB 0.197 42.491 42.510 -0.361 0.000 2.178 133 c HN 0.677 nan 8.230 nan 0.000 0.488 134 F N 6.135 126.144 119.950 0.097 0.000 2.426 134 F HA 0.640 5.162 4.527 -0.007 0.000 0.348 134 F C -0.205 175.609 175.800 0.024 0.000 1.124 134 F CA -0.961 57.090 58.000 0.085 0.000 1.008 134 F CB 1.387 40.486 39.000 0.165 0.000 1.139 134 F HN 0.258 nan 8.300 nan 0.000 0.452 135 L N 4.634 125.988 121.223 0.218 0.000 2.337 135 L HA 0.411 4.747 4.340 -0.007 0.000 0.269 135 L C -0.589 176.471 176.870 0.317 0.000 1.018 135 L CA -0.329 54.575 54.840 0.106 0.000 0.876 135 L CB 0.691 42.677 42.059 -0.122 0.000 1.236 135 L HN 0.520 nan 8.230 nan 0.000 0.436 136 N N 1.636 120.503 118.700 0.278 0.000 2.328 136 N HA 0.461 5.197 4.740 -0.007 0.000 0.299 136 N C -0.572 175.073 175.510 0.224 0.000 1.179 136 N CA -1.107 52.092 53.050 0.248 0.000 0.793 136 N CB 1.013 39.560 38.487 0.100 0.000 1.366 136 N HN 0.434 nan 8.380 nan 0.000 0.493 137 N N -0.037 118.711 118.700 0.080 0.000 2.705 137 N HA -0.209 4.527 4.740 -0.007 0.000 0.255 137 N C -1.397 174.176 175.510 0.105 0.000 1.008 137 N CA 0.688 53.749 53.050 0.019 0.000 0.742 137 N CB -1.396 37.106 38.487 0.025 0.000 0.906 137 N HN 0.397 nan 8.380 nan 0.000 0.541 138 F N -2.128 117.874 119.950 0.087 0.000 2.518 138 F HA 0.851 5.374 4.527 -0.007 0.000 0.338 138 F C -0.156 175.816 175.800 0.287 0.000 1.065 138 F CA -1.460 56.586 58.000 0.077 0.000 1.012 138 F CB 1.156 40.056 39.000 -0.166 0.000 1.297 138 F HN 0.006 nan 8.300 nan 0.000 0.489 139 Y N 1.201 121.761 120.300 0.432 0.000 2.409 139 Y HA 0.434 4.980 4.550 -0.007 0.000 0.321 139 Y C -2.991 173.236 175.900 0.546 0.000 1.209 139 Y CA -2.003 56.356 58.100 0.431 0.000 1.086 139 Y CB 2.100 40.699 38.460 0.231 0.000 1.320 139 Y HN 0.483 nan 8.280 nan 0.000 0.440 140 P HA 0.278 nan 4.420 nan 0.000 0.302 140 P C 0.119 177.419 177.300 -0.000 0.000 1.307 140 P CA -0.241 62.462 63.100 -0.662 0.000 0.754 140 P CB 0.969 32.279 31.700 -0.651 0.000 1.298 141 R N -0.371 119.964 120.500 -0.275 0.000 2.115 141 R HA -0.058 4.278 4.340 -0.007 0.000 0.226 141 R C 0.392 176.759 176.300 0.112 0.000 1.100 141 R CA 0.809 56.733 56.100 -0.293 0.000 0.980 141 R CB -0.613 29.027 30.300 -1.100 0.000 0.875 141 R HN 0.332 nan 8.270 nan 0.000 0.445 142 D N 1.198 121.625 120.400 0.045 0.000 2.434 142 D HA 0.068 4.704 4.640 -0.007 0.000 0.252 142 D C -0.621 175.799 176.300 0.199 0.000 1.185 142 D CA 0.618 54.668 54.000 0.083 0.000 0.886 142 D CB 0.469 41.272 40.800 0.006 0.000 1.148 142 D HN 0.303 nan 8.370 nan 0.000 0.483 143 I N 2.657 123.338 120.570 0.185 0.000 2.842 143 I HA 0.286 4.451 4.170 -0.007 0.000 0.297 143 I C -1.608 174.547 176.117 0.063 0.000 1.380 143 I CA -0.802 60.547 61.300 0.082 0.000 1.018 143 I CB 1.707 39.577 38.000 -0.217 0.000 1.311 143 I HN 0.227 nan 8.210 nan 0.000 0.439 144 N N 5.107 123.806 118.700 -0.002 0.000 2.284 144 N HA 0.650 5.386 4.740 -0.007 0.000 0.300 144 N C -1.519 173.946 175.510 -0.076 0.000 1.047 144 N CA -0.575 52.475 53.050 -0.000 0.000 0.821 144 N CB 2.768 41.260 38.487 0.008 0.000 1.337 144 N HN 0.261 nan 8.380 nan 0.000 0.482 145 V N 1.472 121.336 119.914 -0.083 0.000 2.495 145 V HA 0.499 4.615 4.120 -0.007 0.000 0.298 145 V C -1.106 174.909 176.094 -0.132 0.000 1.031 145 V CA -0.492 61.699 62.300 -0.181 0.000 0.871 145 V CB 1.201 32.864 31.823 -0.268 0.000 0.988 145 V HN 0.575 nan 8.190 nan 0.000 0.432 146 K N 5.286 125.578 120.400 -0.179 0.000 2.324 146 K HA 0.444 4.760 4.320 -0.007 0.000 0.253 146 K C -1.767 174.770 176.600 -0.105 0.000 0.932 146 K CA -0.384 55.861 56.287 -0.071 0.000 0.799 146 K CB 2.281 34.759 32.500 -0.037 0.000 1.154 146 K HN 0.711 nan 8.250 nan 0.000 0.425 147 W N 3.173 124.471 121.300 -0.004 0.000 2.318 147 W HA 0.317 4.973 4.660 -0.007 0.000 0.315 147 W C -0.234 176.281 176.519 -0.006 0.000 1.033 147 W CA -0.676 56.675 57.345 0.009 0.000 1.275 147 W CB 1.293 30.766 29.460 0.022 0.000 1.250 147 W HN 0.171 nan 8.180 nan 0.000 0.421 148 K N 4.765 125.314 120.400 0.248 0.000 2.235 148 K HA 0.513 4.828 4.320 -0.007 0.000 0.266 148 K C -0.615 175.996 176.600 0.019 0.000 0.980 148 K CA -0.703 55.637 56.287 0.089 0.000 0.849 148 K CB 1.782 34.290 32.500 0.013 0.000 1.098 148 K HN 0.367 nan 8.250 nan 0.000 0.445 149 I N 3.553 124.070 120.570 -0.089 0.000 2.359 149 I HA 0.074 4.240 4.170 -0.007 0.000 0.284 149 I C -0.575 175.349 176.117 -0.321 0.000 1.018 149 I CA -0.282 60.841 61.300 -0.295 0.000 1.173 149 I CB 1.091 38.910 38.000 -0.302 0.000 1.326 149 I HN 0.667 nan 8.210 nan 0.000 0.462 150 D N 5.344 125.541 120.400 -0.339 0.000 2.746 150 D HA -0.164 4.472 4.640 -0.007 0.000 0.236 150 D C 1.083 177.301 176.300 -0.137 0.000 1.129 150 D CA 1.526 55.399 54.000 -0.211 0.000 0.691 150 D CB -1.045 39.675 40.800 -0.134 0.000 1.077 150 D HN 1.095 nan 8.370 nan 0.000 0.432 151 G N -0.201 108.527 108.800 -0.121 0.000 2.203 151 G HA2 -0.247 3.709 3.960 -0.007 0.000 0.263 151 G HA3 -0.247 3.709 3.960 -0.007 0.000 0.263 151 G C 0.200 175.061 174.900 -0.065 0.000 1.012 151 G CA 1.009 46.063 45.100 -0.076 0.000 0.749 151 G HN 1.423 nan 8.290 nan 0.000 0.512 152 S N -0.598 115.054 115.700 -0.079 0.000 2.756 152 S HA 0.606 5.072 4.470 -0.007 0.000 0.303 152 S C -0.180 174.393 174.600 -0.045 0.000 1.135 152 S CA -0.536 57.626 58.200 -0.063 0.000 1.066 152 S CB 1.806 64.959 63.200 -0.077 0.000 1.008 152 S HN 0.393 nan 8.310 nan 0.000 0.482 153 E N 2.177 122.370 120.200 -0.012 0.000 2.653 153 E HA -0.092 4.254 4.350 -0.007 0.000 0.264 153 E C 0.221 176.831 176.600 0.016 0.000 0.949 153 E CA 0.598 57.011 56.400 0.022 0.000 0.953 153 E CB 0.371 30.086 29.700 0.024 0.000 0.925 153 E HN 0.645 nan 8.360 nan 0.000 0.475 154 R N 2.797 123.329 120.500 0.053 0.000 2.480 154 R HA 0.214 4.550 4.340 -0.007 0.000 0.306 154 R C -1.134 175.206 176.300 0.067 0.000 0.958 154 R CA -0.513 55.609 56.100 0.035 0.000 0.861 154 R CB 1.245 31.553 30.300 0.013 0.000 1.171 154 R HN 0.516 nan 8.270 nan 0.000 0.445 155 Q N 3.442 123.268 119.800 0.044 0.000 2.331 155 Q HA 0.287 4.623 4.340 -0.007 0.000 0.267 155 Q C -1.353 174.668 176.000 0.036 0.000 1.006 155 Q CA -0.692 55.145 55.803 0.056 0.000 0.818 155 Q CB 1.237 30.006 28.738 0.050 0.000 1.276 155 Q HN 0.824 nan 8.270 nan 0.000 0.450 156 N N 1.552 120.278 118.700 0.043 0.000 4.312 156 N HA -0.162 4.574 4.740 -0.007 0.000 0.332 156 N C -0.057 175.447 175.510 -0.011 0.000 2.112 156 N CA 1.758 54.822 53.050 0.024 0.000 2.940 156 N CB -0.589 37.913 38.487 0.025 0.000 0.336 156 N HN 0.961 nan 8.380 nan 0.000 0.750 157 G N -0.775 108.013 108.800 -0.020 0.000 2.184 157 G HA2 -0.128 3.828 3.960 -0.007 0.000 0.206 157 G HA3 -0.128 3.828 3.960 -0.007 0.000 0.206 157 G C -0.099 174.750 174.900 -0.084 0.000 0.995 157 G CA 0.133 45.202 45.100 -0.051 0.000 0.651 157 G HN 1.027 nan 8.290 nan 0.000 0.511 158 V N 1.126 121.011 119.914 -0.048 0.000 2.686 158 V HA 0.716 4.832 4.120 -0.007 0.000 0.295 158 V C 0.545 176.657 176.094 0.031 0.000 1.057 158 V CA -0.263 62.025 62.300 -0.020 0.000 1.012 158 V CB 1.872 33.749 31.823 0.090 0.000 1.006 158 V HN 0.594 nan 8.190 nan 0.000 0.477 159 L N 4.580 125.829 121.223 0.044 0.000 2.415 159 L HA 0.586 4.921 4.340 -0.007 0.000 0.268 159 L C -0.717 176.184 176.870 0.053 0.000 0.984 159 L CA -0.189 54.682 54.840 0.052 0.000 0.853 159 L CB 1.067 43.143 42.059 0.027 0.000 1.215 159 L HN 0.697 nan 8.230 nan 0.000 0.419 160 N N 2.616 121.345 118.700 0.047 0.000 2.405 160 N HA 0.675 5.410 4.740 -0.007 0.000 0.299 160 N C -1.262 174.164 175.510 -0.139 0.000 1.075 160 N CA -0.509 52.464 53.050 -0.128 0.000 0.884 160 N CB 2.048 40.392 38.487 -0.239 0.000 1.194 160 N HN 0.444 nan 8.380 nan 0.000 0.491 161 S N 1.220 116.720 115.700 -0.333 0.000 2.572 161 S HA 0.456 4.922 4.470 -0.007 0.000 0.274 161 S C -1.835 172.692 174.600 -0.121 0.000 1.150 161 S CA -0.726 57.465 58.200 -0.015 0.000 0.944 161 S CB 0.656 63.914 63.200 0.097 0.000 1.071 161 S HN 0.496 nan 8.310 nan 0.000 0.479 162 W N 3.225 124.598 121.300 0.123 0.000 2.570 162 W HA 0.396 5.053 4.660 -0.006 0.000 0.337 162 W C 0.534 177.125 176.519 0.120 0.000 1.067 162 W CA -0.816 56.611 57.345 0.137 0.000 1.229 162 W CB 1.872 31.399 29.460 0.113 0.000 1.355 162 W HN 0.779 nan 8.180 nan 0.000 0.555 163 T N -1.277 113.471 114.554 0.322 0.000 2.881 163 T HA 0.251 4.597 4.350 -0.007 0.000 0.278 163 T C -0.082 174.779 174.700 0.270 0.000 0.982 163 T CA -0.725 61.506 62.100 0.218 0.000 0.989 163 T CB 1.656 70.592 68.868 0.114 0.000 1.058 163 T HN 0.174 nan 8.240 nan 0.000 0.529 164 D N 0.490 120.997 120.400 0.178 0.000 2.348 164 D HA 0.137 4.773 4.640 -0.007 0.000 0.249 164 D C 0.327 176.672 176.300 0.075 0.000 1.110 164 D CA -0.370 53.744 54.000 0.191 0.000 0.967 164 D CB 0.738 41.609 40.800 0.119 0.000 1.139 164 D HN 0.740 nan 8.370 nan 0.000 0.466 165 Q N 1.240 121.030 119.800 -0.016 0.000 2.320 165 Q HA -0.117 4.219 4.340 -0.007 0.000 0.311 165 Q C -0.531 175.322 176.000 -0.247 0.000 1.083 165 Q CA 0.143 55.668 55.803 -0.464 0.000 1.001 165 Q CB 0.265 28.772 28.738 -0.386 0.000 1.074 165 Q HN 0.280 nan 8.270 nan 0.000 0.379 166 D N 2.126 122.353 120.400 -0.288 0.000 2.525 166 D HA -0.096 4.540 4.640 -0.007 0.000 0.235 166 D C 0.805 177.031 176.300 -0.125 0.000 1.137 166 D CA 0.881 54.784 54.000 -0.161 0.000 0.868 166 D CB 0.876 41.585 40.800 -0.152 0.000 1.180 166 D HN 0.610 nan 8.370 nan 0.000 0.465 167 S N 3.117 118.770 115.700 -0.078 0.000 2.461 167 S HA -0.130 4.336 4.470 -0.007 0.000 0.228 167 S C 1.611 176.179 174.600 -0.054 0.000 1.005 167 S CA 1.098 59.265 58.200 -0.056 0.000 0.942 167 S CB -0.091 63.088 63.200 -0.035 0.000 0.776 167 S HN 0.555 nan 8.310 nan 0.000 0.514 168 K N 0.608 120.972 120.400 -0.059 0.000 2.168 168 K HA 0.009 4.325 4.320 -0.007 0.000 0.201 168 K C 1.128 177.690 176.600 -0.064 0.000 1.049 168 K CA 1.391 57.647 56.287 -0.052 0.000 0.974 168 K CB 0.011 32.484 32.500 -0.044 0.000 0.792 168 K HN 0.503 nan 8.250 nan 0.000 0.463 169 D N -1.257 119.095 120.400 -0.081 0.000 2.433 169 D HA 0.075 4.711 4.640 -0.007 0.000 0.211 169 D C -0.240 175.984 176.300 -0.126 0.000 1.114 169 D CA 0.096 54.043 54.000 -0.089 0.000 0.837 169 D CB 0.643 41.400 40.800 -0.072 0.000 0.984 169 D HN 0.054 nan 8.370 nan 0.000 0.505 170 S N -0.793 114.815 115.700 -0.154 0.000 3.476 170 S HA -0.186 4.280 4.470 -0.007 0.000 0.309 170 S C 0.663 175.104 174.600 -0.264 0.000 1.222 170 S CA 1.129 59.206 58.200 -0.204 0.000 0.922 170 S CB -2.565 60.525 63.200 -0.184 0.000 1.023 170 S HN 0.865 nan 8.310 nan 0.000 0.591 171 T N -1.561 112.838 114.554 -0.259 0.000 2.880 171 T HA 0.759 5.105 4.350 -0.007 0.000 0.279 171 T C -0.299 174.067 174.700 -0.557 0.000 0.990 171 T CA -0.559 61.402 62.100 -0.232 0.000 0.938 171 T CB 0.941 69.741 68.868 -0.114 0.000 1.206 171 T HN 0.194 nan 8.240 nan 0.000 0.573 172 Y N -1.161 118.915 120.300 -0.373 0.000 2.576 172 Y HA 0.656 5.202 4.550 -0.007 0.000 0.346 172 Y C 0.301 175.729 175.900 -0.786 0.000 1.018 172 Y CA -0.904 56.868 58.100 -0.547 0.000 1.050 172 Y CB 2.778 40.852 38.460 -0.643 0.000 1.280 172 Y HN 0.757 nan 8.280 nan 0.000 0.474 173 S N 2.466 118.073 115.700 -0.156 0.000 2.599 173 S HA 0.744 5.210 4.470 -0.007 0.000 0.287 173 S C -1.398 173.354 174.600 0.254 0.000 1.105 173 S CA -0.875 57.370 58.200 0.074 0.000 0.899 173 S CB 1.877 65.105 63.200 0.047 0.000 1.100 173 S HN 0.643 nan 8.310 nan 0.000 0.482 174 M N 2.669 122.451 119.600 0.304 0.000 2.322 174 M HA 0.436 4.912 4.480 -0.007 0.000 0.285 174 M C -1.410 174.927 176.300 0.062 0.000 1.119 174 M CA -0.360 54.965 55.300 0.041 0.000 0.953 174 M CB 1.773 34.314 32.600 -0.097 0.000 1.701 174 M HN 0.725 nan 8.290 nan 0.000 0.479 175 S N 2.767 118.477 115.700 0.016 0.000 2.509 175 S HA 0.779 5.245 4.470 -0.007 0.000 0.297 175 S C -0.815 173.762 174.600 -0.037 0.000 1.118 175 S CA -0.571 57.708 58.200 0.131 0.000 1.074 175 S CB 1.965 65.331 63.200 0.277 0.000 1.038 175 S HN 0.701 nan 8.310 nan 0.000 0.498 176 S N 1.472 117.181 115.700 0.014 0.000 2.532 176 S HA 0.721 5.187 4.470 -0.007 0.000 0.299 176 S C -1.138 173.652 174.600 0.317 0.000 1.105 176 S CA -0.457 57.830 58.200 0.144 0.000 1.018 176 S CB 1.319 64.606 63.200 0.145 0.000 1.021 176 S HN 0.855 nan 8.310 nan 0.000 0.483 177 T N 4.653 119.341 114.554 0.223 0.000 2.879 177 T HA 0.463 4.809 4.350 -0.007 0.000 0.290 177 T C -1.311 173.283 174.700 -0.177 0.000 0.993 177 T CA -0.424 61.703 62.100 0.046 0.000 0.975 177 T CB 1.212 70.063 68.868 -0.028 0.000 0.981 177 T HN 0.491 nan 8.240 nan 0.000 0.439 178 L N 3.985 124.883 121.223 -0.542 0.000 2.276 178 L HA 0.555 4.891 4.340 -0.007 0.000 0.286 178 L C -0.290 176.329 176.870 -0.418 0.000 1.024 178 L CA 0.055 54.468 54.840 -0.712 0.000 0.826 178 L CB 0.887 42.101 42.059 -1.408 0.000 1.211 178 L HN 0.611 nan 8.230 nan 0.000 0.422 179 T N 6.592 120.990 114.554 -0.259 0.000 2.743 179 T HA 0.577 4.923 4.350 -0.007 0.000 0.292 179 T C -0.033 174.583 174.700 -0.141 0.000 0.972 179 T CA -0.305 61.683 62.100 -0.187 0.000 0.967 179 T CB 0.426 69.219 68.868 -0.126 0.000 0.926 179 T HN 0.407 nan 8.240 nan 0.000 0.459 180 L N 2.312 123.458 121.223 -0.129 0.000 2.313 180 L HA 0.605 4.941 4.340 -0.007 0.000 0.268 180 L C 1.099 177.957 176.870 -0.020 0.000 1.010 180 L CA -1.385 53.428 54.840 -0.046 0.000 0.814 180 L CB 1.391 43.467 42.059 0.029 0.000 1.304 180 L HN 0.607 nan 8.230 nan 0.000 0.441 181 T N -2.642 111.923 114.554 0.019 0.000 2.930 181 T HA 0.036 4.382 4.350 -0.007 0.000 0.306 181 T C 0.879 175.618 174.700 0.066 0.000 1.045 181 T CA -0.345 61.772 62.100 0.028 0.000 1.134 181 T CB 1.122 70.012 68.868 0.037 0.000 0.961 181 T HN 0.739 nan 8.240 nan 0.000 0.545 182 K N 1.780 122.212 120.400 0.053 0.000 2.044 182 K HA -0.230 4.086 4.320 -0.007 0.000 0.210 182 K C 1.984 178.671 176.600 0.144 0.000 1.049 182 K CA 2.245 58.591 56.287 0.097 0.000 0.927 182 K CB -0.306 32.227 32.500 0.055 0.000 0.713 182 K HN 0.903 nan 8.250 nan 0.000 0.443 183 D N 0.015 120.470 120.400 0.091 0.000 2.117 183 D HA -0.250 4.386 4.640 -0.007 0.000 0.197 183 D C 1.721 178.075 176.300 0.089 0.000 0.987 183 D CA 1.292 55.336 54.000 0.073 0.000 0.829 183 D CB -0.429 40.397 40.800 0.043 0.000 0.961 183 D HN 0.454 nan 8.370 nan 0.000 0.460 184 E N -0.622 119.649 120.200 0.119 0.000 2.204 184 E HA -0.211 4.135 4.350 -0.007 0.000 0.194 184 E C 1.954 178.711 176.600 0.262 0.000 0.989 184 E CA 0.355 56.855 56.400 0.168 0.000 0.824 184 E CB -0.242 29.555 29.700 0.163 0.000 0.756 184 E HN 0.373 nan 8.360 nan 0.000 0.477 185 Y N 1.353 121.728 120.300 0.124 0.000 2.352 185 Y HA -0.063 4.483 4.550 -0.007 0.000 0.292 185 Y C 1.412 177.426 175.900 0.190 0.000 1.136 185 Y CA 1.338 59.532 58.100 0.156 0.000 1.227 185 Y CB 0.256 38.720 38.460 0.008 0.000 0.991 185 Y HN -0.005 nan 8.280 nan 0.000 0.545 186 E N -0.305 119.869 120.200 -0.043 0.000 2.479 186 E HA 0.039 4.385 4.350 -0.007 0.000 0.193 186 E C 1.570 178.085 176.600 -0.143 0.000 1.049 186 E CA -0.069 56.242 56.400 -0.148 0.000 0.870 186 E CB 0.186 29.871 29.700 -0.025 0.000 0.944 186 E HN 0.524 nan 8.360 nan 0.000 0.492 187 R N 0.073 120.474 120.500 -0.164 0.000 2.290 187 R HA 0.102 4.438 4.340 -0.007 0.000 0.197 187 R C 0.300 176.191 176.300 -0.683 0.000 0.913 187 R CA 0.401 56.281 56.100 -0.365 0.000 1.040 187 R CB 0.481 30.547 30.300 -0.389 0.000 0.992 187 R HN 0.111 nan 8.270 nan 0.000 0.500 188 H N -0.490 118.530 119.070 -0.083 0.000 2.600 188 H HA 0.258 4.810 4.556 -0.007 0.000 0.357 188 H C -0.061 175.144 175.328 -0.205 0.000 1.106 188 H CA -0.648 55.297 56.048 -0.171 0.000 1.193 188 H CB 1.943 31.561 29.762 -0.239 0.000 1.594 188 H HN -0.062 nan 8.280 nan 0.000 0.526 189 N N 0.240 118.849 118.700 -0.151 0.000 2.332 189 N HA -0.057 4.679 4.740 -0.007 0.000 0.190 189 N C 0.498 175.875 175.510 -0.222 0.000 1.117 189 N CA 0.137 53.120 53.050 -0.111 0.000 0.883 189 N CB 0.758 39.199 38.487 -0.076 0.000 1.089 189 N HN 0.334 nan 8.380 nan 0.000 0.480 190 S N 0.402 115.861 115.700 -0.402 0.000 2.438 190 S HA 0.437 4.903 4.470 -0.007 0.000 0.293 190 S C -1.366 172.815 174.600 -0.698 0.000 1.141 190 S CA -0.467 57.489 58.200 -0.406 0.000 1.080 190 S CB 0.060 63.108 63.200 -0.253 0.000 0.978 190 S HN 0.095 nan 8.310 nan 0.000 0.479 191 Y N 2.576 122.623 120.300 -0.423 0.000 2.338 191 Y HA 0.453 4.999 4.550 -0.007 0.000 0.333 191 Y C 0.501 176.334 175.900 -0.112 0.000 0.968 191 Y CA -0.645 57.277 58.100 -0.296 0.000 1.123 191 Y CB 2.421 40.618 38.460 -0.438 0.000 1.165 191 Y HN 0.527 nan 8.280 nan 0.000 0.452 192 T N 2.661 117.307 114.554 0.153 0.000 2.861 192 T HA 0.310 4.656 4.350 -0.007 0.000 0.287 192 T C -1.360 173.381 174.700 0.067 0.000 1.003 192 T CA -0.579 61.574 62.100 0.088 0.000 0.977 192 T CB 1.088 69.955 68.868 -0.002 0.000 0.996 192 T HN 0.748 nan 8.240 nan 0.000 0.448 193 c N 4.400 122.917 118.600 -0.139 0.000 2.264 193 c HA 0.613 5.179 4.570 -0.007 0.000 0.322 193 c C 0.072 173.962 174.090 -0.334 0.000 1.210 193 c CA -0.561 55.456 56.329 -0.520 0.000 1.539 193 c CB -1.022 41.023 42.510 -0.776 0.000 2.167 193 c HN 0.986 nan 8.230 nan 0.000 0.463 194 E N 4.067 124.086 120.200 -0.301 0.000 2.133 194 E HA 0.636 4.982 4.350 -0.007 0.000 0.274 194 E C -0.520 175.960 176.600 -0.199 0.000 0.930 194 E CA -0.239 56.046 56.400 -0.192 0.000 0.770 194 E CB 1.509 31.137 29.700 -0.120 0.000 1.104 194 E HN 0.912 nan 8.360 nan 0.000 0.403 195 A N 3.706 126.425 122.820 -0.168 0.000 2.288 195 A HA 0.400 4.715 4.320 -0.007 0.000 0.320 195 A C -0.384 177.144 177.584 -0.093 0.000 1.217 195 A CA -0.563 51.377 52.037 -0.162 0.000 0.840 195 A CB 1.655 20.532 19.000 -0.204 0.000 1.179 195 A HN 0.489 nan 8.150 nan 0.000 0.504 196 T N 1.591 116.105 114.554 -0.067 0.000 2.772 196 T HA 0.510 4.856 4.350 -0.007 0.000 0.288 196 T C 0.047 174.768 174.700 0.034 0.000 0.994 196 T CA -0.325 61.764 62.100 -0.018 0.000 0.951 196 T CB 0.136 68.991 68.868 -0.022 0.000 0.933 196 T HN 0.843 nan 8.240 nan 0.000 0.447 197 H N 4.044 123.066 119.070 -0.078 0.000 5.260 197 H HA 0.483 5.035 4.556 -0.007 0.000 0.088 197 H C 0.521 175.833 175.328 -0.027 0.000 1.309 197 H CA -0.205 55.800 56.048 -0.072 0.000 0.380 197 H CB 0.744 30.438 29.762 -0.114 0.000 1.656 197 H HN 0.524 nan 8.280 nan 0.000 0.116 198 K N -0.036 120.076 120.400 -0.480 0.000 2.608 198 K HA 0.048 4.364 4.320 -0.007 0.000 0.214 198 K C 1.441 177.971 176.600 -0.117 0.000 1.469 198 K CA 0.686 56.748 56.287 -0.375 0.000 1.012 198 K CB 0.616 32.761 32.500 -0.591 0.000 1.211 198 K HN 0.308 nan 8.250 nan 0.000 0.627 199 T N -0.546 114.026 114.554 0.030 0.000 2.588 199 T HA -0.037 4.309 4.350 -0.007 0.000 0.261 199 T C 0.761 175.477 174.700 0.028 0.000 1.069 199 T CA 1.940 64.084 62.100 0.074 0.000 1.172 199 T CB -0.065 68.874 68.868 0.118 0.000 0.863 199 T HN 0.272 nan 8.240 nan 0.000 0.408 200 S N -0.890 114.825 115.700 0.023 0.000 2.806 200 S HA 0.536 5.002 4.470 -0.007 0.000 0.306 200 S C -0.525 174.074 174.600 -0.001 0.000 1.167 200 S CA -0.629 57.575 58.200 0.008 0.000 0.847 200 S CB 1.388 64.595 63.200 0.012 0.000 1.216 200 S HN 0.376 nan 8.310 nan 0.000 0.532 201 T N 0.211 114.762 114.554 -0.005 0.000 2.929 201 T HA 0.664 5.010 4.350 -0.007 0.000 0.331 201 T C 0.175 174.870 174.700 -0.008 0.000 1.120 201 T CA 0.422 62.517 62.100 -0.009 0.000 0.973 201 T CB -0.977 67.884 68.868 -0.011 0.000 1.036 201 T HN 0.727 nan 8.240 nan 0.000 0.502 202 S N 3.340 119.034 115.700 -0.009 0.000 2.336 202 S HA -0.014 4.452 4.470 -0.007 0.000 0.237 202 S C -2.021 172.569 174.600 -0.017 0.000 0.675 202 S CA 0.026 58.218 58.200 -0.013 0.000 0.972 202 S CB -1.875 61.318 63.200 -0.012 0.000 0.802 202 S HN 0.645 nan 8.310 nan 0.000 0.481 203 P HA -0.129 nan 4.420 nan 0.000 0.299 203 P C -0.252 177.031 177.300 -0.028 0.000 1.967 203 P CA 0.868 63.961 63.100 -0.012 0.000 1.762 203 P CB -0.265 31.437 31.700 0.004 0.000 0.249 204 I N -2.815 117.737 120.570 -0.030 0.000 3.105 204 I HA -0.181 3.985 4.170 -0.007 0.000 0.229 204 I C 0.073 176.147 176.117 -0.071 0.000 0.995 204 I CA 0.942 62.213 61.300 -0.048 0.000 2.431 204 I CB -2.302 35.664 38.000 -0.058 0.000 0.883 204 I HN -0.096 nan 8.210 nan 0.000 0.373 205 V N 7.408 127.286 119.914 -0.060 0.000 2.531 205 V HA 0.487 4.603 4.120 -0.007 0.000 0.301 205 V C 0.259 176.320 176.094 -0.055 0.000 1.034 205 V CA -0.841 61.419 62.300 -0.068 0.000 0.865 205 V CB 2.403 34.195 31.823 -0.051 0.000 0.995 205 V HN 0.537 nan 8.190 nan 0.000 0.424 206 K N 2.630 122.991 120.400 -0.064 0.000 2.324 206 K HA 0.811 5.127 4.320 -0.007 0.000 0.253 206 K C -0.811 175.796 176.600 0.010 0.000 0.932 206 K CA -0.420 55.846 56.287 -0.035 0.000 0.799 206 K CB 2.359 34.824 32.500 -0.058 0.000 1.154 206 K HN 0.701 nan 8.250 nan 0.000 0.425 207 S N 1.217 116.949 115.700 0.053 0.000 2.661 207 S HA 0.797 5.263 4.470 -0.007 0.000 0.285 207 S C -1.199 173.529 174.600 0.213 0.000 1.138 207 S CA -0.858 57.399 58.200 0.096 0.000 0.855 207 S CB 1.254 64.463 63.200 0.015 0.000 1.136 207 S HN 0.530 nan 8.310 nan 0.000 0.484 208 F N -0.251 119.756 119.950 0.096 0.000 2.665 208 F HA 0.710 5.233 4.527 -0.007 0.000 0.308 208 F C -1.328 174.561 175.800 0.149 0.000 1.112 208 F CA -0.878 57.183 58.000 0.101 0.000 0.972 208 F CB 0.976 40.036 39.000 0.099 0.000 1.295 208 F HN 0.546 nan 8.300 nan 0.000 0.440 209 N N 1.654 120.431 118.700 0.128 0.000 2.405 209 N HA 0.393 5.129 4.740 -0.007 0.000 0.299 209 N C 0.681 176.312 175.510 0.202 0.000 1.075 209 N CA -0.846 52.221 53.050 0.030 0.000 0.884 209 N CB 1.906 40.407 38.487 0.024 0.000 1.194 209 N HN 0.791 nan 8.380 nan 0.000 0.491 210 R N 2.045 122.633 120.500 0.147 0.000 2.120 210 R HA -0.129 4.207 4.340 -0.007 0.000 0.234 210 R C 1.351 177.723 176.300 0.119 0.000 1.123 210 R CA 1.629 57.842 56.100 0.188 0.000 0.975 210 R CB -0.283 30.043 30.300 0.043 0.000 0.866 210 R HN 0.790 nan 8.270 nan 0.000 0.446 211 N N 0.463 119.204 118.700 0.069 0.000 2.381 211 N HA -0.143 4.593 4.740 -0.007 0.000 0.182 211 N C 0.189 175.737 175.510 0.064 0.000 1.025 211 N CA 0.367 53.446 53.050 0.047 0.000 0.888 211 N CB -0.044 38.454 38.487 0.019 0.000 0.965 211 N HN 0.305 nan 8.380 nan 0.000 0.438 212 E N 0.889 121.146 120.200 0.096 0.000 2.214 212 E HA 0.278 4.624 4.350 -0.007 0.000 0.274 212 E C -0.626 176.041 176.600 0.112 0.000 0.977 212 E CA -0.582 55.873 56.400 0.092 0.000 0.827 212 E CB 1.773 31.526 29.700 0.088 0.000 1.130 212 E HN 0.221 nan 8.360 nan 0.000 0.394 213 C N 0.769 120.118 119.300 0.082 0.000 0.168 213 C HA 0.172 4.628 4.460 -0.007 0.000 0.017 213 C C 0.155 175.187 174.990 0.071 0.000 0.171 213 C CA 0.901 59.963 59.018 0.072 0.000 0.499 213 C CB -1.636 26.149 27.740 0.076 0.000 3.212 213 C HN 1.295 nan 8.230 nan 0.000 1.118 214 A N 0.000 122.851 122.820 0.052 0.000 2.254 214 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 214 A CA 0.000 52.064 52.037 0.045 0.000 0.836 214 A CB 0.000 19.028 19.000 0.047 0.000 0.831 214 A HN 0.000 nan 8.150 nan 0.000 0.486