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 3co0_1_S DATA FIRST_RESID 4 DATA SEQUENCE VSYGVAQIKA PALHSQGYTG SNVKVAVLAS GIDSSHPDLN VAGGASFVPS DATA SEQUENCE ETNPFQDNNS HGTHVAGTVL AXXXXXXXXX VAPSASLYAV KVLGADGSGQ DATA SEQUENCE ASWIINGIEW AIANNMDVIN MSLGSPSGSA ALKAAVDKAV ASGVVVVAAA DATA SEQUENCE GNSGTSGSSS TVSYPAKYPS VIAVGAVDSS NQRAPFSSVG PELDVMAPGV DATA SEQUENCE SICSTLPGGK YGALSGTAMA SPHVAGAAAL ILSKHPNWTN TQVRSSLENT DATA SEQUENCE ATKLGDSFYY GKGLINVEAA AQ 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.089 176.094 -0.009 0.000 1.182 4 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 4 V CB 0.000 31.826 31.823 0.004 0.000 1.184 5 S N -0.004 115.691 115.700 -0.009 0.000 2.617 5 S HA 0.529 4.990 4.470 -0.016 0.000 0.283 5 S C 0.921 175.541 174.600 0.035 0.000 1.189 5 S CA 0.210 58.406 58.200 -0.006 0.000 1.036 5 S CB 0.942 64.097 63.200 -0.076 0.000 1.014 5 S HN 1.448 nan 8.310 nan 0.000 0.522 6 Y N 2.785 123.131 120.300 0.077 0.000 2.219 6 Y HA -0.057 4.483 4.550 -0.015 0.000 0.283 6 Y C 1.889 177.833 175.900 0.073 0.000 1.191 6 Y CA 1.765 59.903 58.100 0.063 0.000 1.199 6 Y CB -1.259 37.231 38.460 0.049 0.000 0.972 6 Y HN 0.614 nan 8.280 nan 0.000 0.527 7 G N 0.453 109.074 108.800 -0.298 0.000 2.443 7 G HA2 -0.140 3.811 3.960 -0.016 0.000 0.219 7 G HA3 -0.140 3.811 3.960 -0.016 0.000 0.219 7 G C 1.596 176.540 174.900 0.073 0.000 1.131 7 G CA 1.108 46.091 45.100 -0.194 0.000 0.775 7 G HN 0.431 nan 8.290 nan 0.000 0.547 8 V N 1.464 121.447 119.914 0.116 0.000 2.295 8 V HA -0.142 3.968 4.120 -0.016 0.000 0.246 8 V C 3.295 179.428 176.094 0.063 0.000 1.049 8 V CA 2.051 64.417 62.300 0.111 0.000 1.024 8 V CB -0.812 31.065 31.823 0.090 0.000 0.648 8 V HN 0.446 nan 8.190 nan 0.000 0.447 9 A N -0.905 121.957 122.820 0.069 0.000 1.930 9 A HA -0.289 4.021 4.320 -0.016 0.000 0.217 9 A C 2.240 179.857 177.584 0.056 0.000 1.175 9 A CA 1.965 54.032 52.037 0.050 0.000 0.627 9 A CB -0.544 18.493 19.000 0.062 0.000 0.815 9 A HN 0.605 nan 8.150 nan 0.000 0.443 10 Q N 0.001 119.855 119.800 0.090 0.000 2.124 10 Q HA -0.145 4.186 4.340 -0.016 0.000 0.202 10 Q C 1.785 177.811 176.000 0.044 0.000 0.977 10 Q CA 1.843 57.697 55.803 0.084 0.000 0.850 10 Q CB -0.339 28.486 28.738 0.144 0.000 0.901 10 Q HN 0.881 nan 8.270 nan 0.000 0.429 11 I N -3.189 117.403 120.570 0.037 0.000 3.684 11 I HA 0.148 4.309 4.170 -0.016 0.000 0.304 11 I C -0.231 175.902 176.117 0.027 0.000 1.278 11 I CA 0.080 61.401 61.300 0.034 0.000 1.272 11 I CB 0.135 38.167 38.000 0.055 0.000 1.029 11 I HN -0.001 nan 8.210 nan 0.000 0.458 12 K N 0.802 121.210 120.400 0.014 0.000 3.161 12 K HA -0.196 4.115 4.320 -0.016 0.000 0.270 12 K C 1.091 177.664 176.600 -0.045 0.000 1.115 12 K CA 0.331 56.613 56.287 -0.009 0.000 0.789 12 K CB -1.602 30.901 32.500 0.006 0.000 1.256 12 K HN 0.644 nan 8.250 nan 0.000 0.492 13 A N 0.074 122.844 122.820 -0.084 0.000 1.968 13 A HA -0.014 4.296 4.320 -0.016 0.000 0.217 13 A C -0.679 176.605 177.584 -0.500 0.000 1.169 13 A CA 0.998 52.908 52.037 -0.211 0.000 0.638 13 A CB -0.495 18.413 19.000 -0.154 0.000 0.812 13 A HN 0.270 nan 8.150 nan 0.000 0.446 14 P HA -0.123 nan 4.420 nan 0.000 0.219 14 P C 1.625 178.824 177.300 -0.169 0.000 1.146 14 P CA 1.665 64.554 63.100 -0.351 0.000 0.808 14 P CB -0.074 31.554 31.700 -0.121 0.000 0.779 15 A N -0.327 122.433 122.820 -0.099 0.000 1.940 15 A HA -0.185 4.126 4.320 -0.016 0.000 0.219 15 A C 2.129 179.725 177.584 0.020 0.000 1.176 15 A CA 1.385 53.409 52.037 -0.021 0.000 0.631 15 A CB -1.519 17.482 19.000 0.001 0.000 0.814 15 A HN 0.083 nan 8.150 nan 0.000 0.446 16 L N -0.837 120.391 121.223 0.009 0.000 2.027 16 L HA -0.175 4.156 4.340 -0.016 0.000 0.206 16 L C 2.415 179.412 176.870 0.212 0.000 1.074 16 L CA 2.245 57.166 54.840 0.136 0.000 0.745 16 L CB -1.821 40.320 42.059 0.137 0.000 0.898 16 L HN 0.616 nan 8.230 nan 0.000 0.433 17 H N -1.492 117.606 119.070 0.047 0.000 2.319 17 H HA -0.178 4.368 4.556 -0.016 0.000 0.299 17 H C 2.543 177.854 175.328 -0.027 0.000 1.092 17 H CA 1.257 57.310 56.048 0.007 0.000 1.302 17 H CB 0.065 29.831 29.762 0.008 0.000 1.373 17 H HN 0.248 nan 8.280 nan 0.000 0.497 18 S N 0.582 116.348 115.700 0.109 0.000 2.374 18 S HA -0.239 4.222 4.470 -0.016 0.000 0.227 18 S C 1.996 176.587 174.600 -0.015 0.000 1.037 18 S CA 1.559 59.780 58.200 0.035 0.000 1.024 18 S CB -0.154 63.061 63.200 0.026 0.000 0.861 18 S HN 0.459 nan 8.310 nan 0.000 0.456 19 Q N -0.718 119.075 119.800 -0.013 0.000 2.369 19 Q HA 0.161 4.491 4.340 -0.016 0.000 0.206 19 Q C 1.398 177.166 176.000 -0.386 0.000 0.963 19 Q CA 0.598 56.346 55.803 -0.091 0.000 0.894 19 Q CB -0.012 28.787 28.738 0.101 0.000 0.965 19 Q HN 0.708 nan 8.270 nan 0.000 0.475 20 G N -0.331 108.262 108.800 -0.345 0.000 2.138 20 G HA2 -0.217 3.733 3.960 -0.016 0.000 0.193 20 G HA3 -0.217 3.733 3.960 -0.016 0.000 0.193 20 G C -0.763 173.819 174.900 -0.530 0.000 0.998 20 G CA -0.567 44.272 45.100 -0.435 0.000 0.668 20 G HN 0.218 nan 8.290 nan 0.000 0.516 21 Y N 1.088 121.388 120.300 0.000 0.000 2.356 21 Y HA 0.568 5.109 4.550 -0.016 0.000 0.334 21 Y C 1.206 177.128 175.900 0.037 0.000 0.958 21 Y CA -0.383 57.709 58.100 -0.012 0.000 1.196 21 Y CB 1.885 40.317 38.460 -0.047 0.000 1.137 21 Y HN 0.254 nan 8.280 nan 0.000 0.485 22 T N -2.030 112.583 114.554 0.100 0.000 3.170 22 T HA 0.405 4.746 4.350 -0.016 0.000 0.288 22 T C 1.172 175.879 174.700 0.011 0.000 0.992 22 T CA 0.032 62.124 62.100 -0.013 0.000 0.909 22 T CB 0.080 68.844 68.868 -0.172 0.000 1.133 22 T HN 0.995 nan 8.240 nan 0.000 0.530 23 G N 1.725 110.561 108.800 0.061 0.000 2.132 23 G HA2 -0.255 3.696 3.960 -0.016 0.000 0.234 23 G HA3 -0.255 3.696 3.960 -0.016 0.000 0.234 23 G C 0.092 175.015 174.900 0.037 0.000 0.989 23 G CA -0.155 44.973 45.100 0.048 0.000 0.676 23 G HN 0.837 nan 8.290 nan 0.000 0.522 24 S N 0.157 115.876 115.700 0.032 0.000 2.563 24 S HA 0.321 4.782 4.470 -0.016 0.000 0.284 24 S C 1.172 175.794 174.600 0.036 0.000 1.331 24 S CA 0.483 58.698 58.200 0.025 0.000 1.047 24 S CB 0.863 64.072 63.200 0.014 0.000 0.859 24 S HN 0.754 nan 8.310 nan 0.000 0.514 25 N N -0.869 117.855 118.700 0.040 0.000 2.713 25 N HA -0.172 4.559 4.740 -0.016 0.000 0.251 25 N C -0.994 174.551 175.510 0.059 0.000 1.117 25 N CA 0.451 53.531 53.050 0.049 0.000 0.770 25 N CB -0.743 37.765 38.487 0.036 0.000 1.137 25 N HN 0.422 nan 8.380 nan 0.000 0.566 26 V N 1.483 121.437 119.914 0.067 0.000 2.398 26 V HA 0.283 4.394 4.120 -0.016 0.000 0.286 26 V C 0.229 176.396 176.094 0.122 0.000 1.026 26 V CA -0.412 61.933 62.300 0.075 0.000 0.868 26 V CB 1.725 33.583 31.823 0.058 0.000 0.982 26 V HN 0.028 nan 8.190 nan 0.000 0.443 27 K N 3.994 124.473 120.400 0.133 0.000 2.234 27 K HA 0.655 4.965 4.320 -0.016 0.000 0.277 27 K C -1.101 175.611 176.600 0.186 0.000 1.038 27 K CA -0.495 55.928 56.287 0.227 0.000 0.888 27 K CB 1.885 34.444 32.500 0.097 0.000 1.091 27 K HN 0.447 nan 8.250 nan 0.000 0.467 28 V N 2.436 122.516 119.914 0.277 0.000 2.409 28 V HA 0.416 4.526 4.120 -0.016 0.000 0.291 28 V C -0.246 176.023 176.094 0.292 0.000 1.020 28 V CA -1.012 61.415 62.300 0.211 0.000 0.848 28 V CB 1.429 33.340 31.823 0.148 0.000 0.990 28 V HN 0.875 nan 8.190 nan 0.000 0.430 29 A N 4.797 127.761 122.820 0.241 0.000 2.289 29 A HA 0.722 5.033 4.320 -0.016 0.000 0.298 29 A C -0.363 177.324 177.584 0.172 0.000 1.208 29 A CA -0.406 51.792 52.037 0.269 0.000 0.845 29 A CB 0.892 20.073 19.000 0.301 0.000 1.125 29 A HN 0.711 nan 8.150 nan 0.000 0.517 30 V N 4.533 124.531 119.914 0.140 0.000 2.304 30 V HA 0.165 4.276 4.120 -0.016 0.000 0.269 30 V C -0.487 175.640 176.094 0.056 0.000 1.036 30 V CA -0.197 62.151 62.300 0.079 0.000 0.840 30 V CB 0.489 32.337 31.823 0.042 0.000 1.036 30 V HN 0.693 nan 8.190 nan 0.000 0.466 31 L N 5.610 126.878 121.223 0.076 0.000 2.334 31 L HA 0.688 5.019 4.340 -0.016 0.000 0.286 31 L C 0.517 177.442 176.870 0.091 0.000 1.108 31 L CA 0.943 55.832 54.840 0.082 0.000 0.875 31 L CB 0.216 42.336 42.059 0.101 0.000 1.246 31 L HN 0.827 nan 8.230 nan 0.000 0.439 32 A N 1.258 124.112 122.820 0.056 0.000 4.642 32 A HA 0.560 4.870 4.320 -0.016 0.000 0.248 32 A C 0.534 178.149 177.584 0.052 0.000 0.987 32 A CA 0.297 52.364 52.037 0.050 0.000 0.622 32 A CB 0.257 19.126 19.000 -0.219 0.000 1.769 32 A HN 0.368 nan 8.150 nan 0.000 0.864 33 S N -0.275 115.409 115.700 -0.026 0.000 2.710 33 S HA 0.489 4.949 4.470 -0.016 0.000 0.224 33 S C 0.914 175.486 174.600 -0.047 0.000 0.948 33 S CA 1.003 59.218 58.200 0.025 0.000 0.949 33 S CB -0.932 62.329 63.200 0.103 0.000 0.778 33 S HN 2.604 nan 8.310 nan 0.000 0.498 34 G N 0.661 109.408 108.800 -0.088 0.000 2.603 34 G HA2 0.012 3.962 3.960 -0.016 0.000 0.686 34 G HA3 0.012 3.962 3.960 -0.016 0.000 0.686 34 G C -1.129 173.724 174.900 -0.078 0.000 1.286 34 G CA -0.690 44.344 45.100 -0.110 0.000 0.871 34 G HN 0.525 nan 8.290 nan 0.000 0.568 35 I N 0.368 120.922 120.570 -0.026 0.000 2.478 35 I HA 0.291 4.452 4.170 -0.016 0.000 0.287 35 I C -0.653 175.514 176.117 0.083 0.000 1.042 35 I CA -0.731 60.581 61.300 0.019 0.000 1.067 35 I CB 2.045 40.068 38.000 0.037 0.000 1.233 35 I HN 0.522 nan 8.210 nan 0.000 0.431 36 D N 3.473 123.908 120.400 0.059 0.000 2.371 36 D HA 0.062 4.692 4.640 -0.016 0.000 0.256 36 D C 1.291 177.643 176.300 0.088 0.000 1.193 36 D CA 0.307 54.353 54.000 0.077 0.000 0.881 36 D CB 1.068 41.907 40.800 0.065 0.000 1.143 36 D HN 0.576 nan 8.370 nan 0.000 0.473 37 S N 1.263 117.012 115.700 0.081 0.000 2.571 37 S HA -0.169 4.292 4.470 -0.016 0.000 0.245 37 S C 1.940 176.534 174.600 -0.010 0.000 0.976 37 S CA 0.227 58.437 58.200 0.017 0.000 0.954 37 S CB -0.033 63.161 63.200 -0.010 0.000 0.756 37 S HN 0.355 nan 8.310 nan 0.000 0.535 38 S N 0.844 116.541 115.700 -0.005 0.000 2.465 38 S HA -0.070 4.390 4.470 -0.016 0.000 0.241 38 S C 0.537 175.004 174.600 -0.221 0.000 1.000 38 S CA 0.607 58.747 58.200 -0.099 0.000 0.964 38 S CB -0.387 62.752 63.200 -0.101 0.000 0.763 38 S HN 0.665 nan 8.310 nan 0.000 0.512 39 H N 0.678 119.703 119.070 -0.074 0.000 2.458 39 H HA 0.235 4.782 4.556 -0.016 0.000 0.330 39 H C -2.005 173.291 175.328 -0.054 0.000 1.111 39 H CA -1.759 54.243 56.048 -0.077 0.000 1.245 39 H CB 1.379 31.083 29.762 -0.096 0.000 1.456 39 H HN 0.141 nan 8.280 nan 0.000 0.488 40 P HA 0.070 nan 4.420 nan 0.000 0.253 40 P C -1.237 176.084 177.300 0.035 0.000 1.508 40 P CA 0.028 63.139 63.100 0.018 0.000 0.883 40 P CB -0.181 31.529 31.700 0.015 0.000 1.519 41 D N -1.387 119.043 120.400 0.050 0.000 2.590 41 D HA 0.056 4.687 4.640 -0.016 0.000 0.121 41 D C -0.195 176.120 176.300 0.025 0.000 0.991 41 D CA -0.387 53.631 54.000 0.031 0.000 1.462 41 D CB -0.823 40.002 40.800 0.041 0.000 2.533 41 D HN -0.014 nan 8.370 nan 0.000 0.758 42 L N 0.463 121.679 121.223 -0.012 0.000 4.183 42 L HA 0.192 4.522 4.340 -0.016 0.000 0.406 42 L C -0.224 176.614 176.870 -0.053 0.000 1.119 42 L CA -0.622 54.196 54.840 -0.037 0.000 1.467 42 L CB 0.243 42.277 42.059 -0.041 0.000 1.684 42 L HN 0.324 nan 8.230 nan 0.000 0.633 43 N N 1.781 120.445 118.700 -0.060 0.000 2.696 43 N HA -0.152 4.579 4.740 -0.016 0.000 0.271 43 N C -0.135 175.300 175.510 -0.125 0.000 0.997 43 N CA 0.506 53.504 53.050 -0.087 0.000 0.801 43 N CB -1.110 37.334 38.487 -0.070 0.000 0.913 43 N HN 0.016 nan 8.380 nan 0.000 0.557 44 V N 0.501 120.333 119.914 -0.136 0.000 2.446 44 V HA 0.182 4.292 4.120 -0.016 0.000 0.276 44 V C 1.556 177.499 176.094 -0.252 0.000 1.030 44 V CA 0.544 62.744 62.300 -0.167 0.000 1.033 44 V CB 0.986 32.760 31.823 -0.081 0.000 0.993 44 V HN 0.590 nan 8.190 nan 0.000 0.477 45 A N 4.114 126.689 122.820 -0.408 0.000 2.275 45 A HA 0.673 4.983 4.320 -0.016 0.000 0.212 45 A C 1.025 178.438 177.584 -0.284 0.000 1.201 45 A CA 0.650 52.451 52.037 -0.392 0.000 0.843 45 A CB -0.183 18.540 19.000 -0.462 0.000 0.873 45 A HN 1.328 nan 8.150 nan 0.000 0.492 46 G N -3.106 105.591 108.800 -0.172 0.000 2.352 46 G HA2 0.573 4.523 3.960 -0.016 0.000 0.283 46 G HA3 0.573 4.523 3.960 -0.016 0.000 0.283 46 G C -0.226 174.948 174.900 0.457 0.000 1.308 46 G CA 0.056 45.322 45.100 0.276 0.000 0.892 46 G HN 1.834 nan 8.290 nan 0.000 0.504 47 G N -1.946 107.116 108.800 0.437 0.000 2.356 47 G HA2 0.764 4.714 3.960 -0.016 0.000 0.288 47 G HA3 0.764 4.714 3.960 -0.016 0.000 0.288 47 G C -0.768 173.901 174.900 -0.385 0.000 1.302 47 G CA 1.185 46.216 45.100 -0.115 0.000 0.887 47 G HN 2.713 nan 8.290 nan 0.000 0.521 48 A N -1.295 121.101 122.820 -0.707 0.000 2.590 48 A HA 0.911 5.221 4.320 -0.016 0.000 0.296 48 A C -0.592 176.506 177.584 -0.810 0.000 1.050 48 A CA 0.624 52.209 52.037 -0.753 0.000 0.697 48 A CB 1.161 19.619 19.000 -0.903 0.000 1.277 48 A HN 2.184 nan 8.150 nan 0.000 0.411 49 S N -0.120 115.067 115.700 -0.854 0.000 2.472 49 S HA 0.792 5.252 4.470 -0.016 0.000 0.303 49 S C -0.814 173.211 174.600 -0.958 0.000 1.099 49 S CA -0.358 57.420 58.200 -0.703 0.000 1.077 49 S CB 0.295 63.210 63.200 -0.476 0.000 1.031 49 S HN 0.746 nan 8.310 nan 0.000 0.487 50 F N 2.692 122.503 119.950 -0.232 0.000 2.724 50 F HA 0.337 4.860 4.527 -0.006 0.000 0.310 50 F C 0.015 175.517 175.800 -0.497 0.000 1.107 50 F CA -0.352 57.506 58.000 -0.236 0.000 1.218 50 F CB 0.779 39.733 39.000 -0.077 0.000 1.042 50 F HN 0.275 nan 8.300 nan 0.000 0.540 51 V N 3.010 122.661 119.914 -0.438 0.000 2.372 51 V HA 0.123 4.233 4.120 -0.016 0.000 0.261 51 V C -1.410 174.298 176.094 -0.644 0.000 1.055 51 V CA -1.240 60.583 62.300 -0.796 0.000 0.930 51 V CB 1.027 32.597 31.823 -0.421 0.000 1.031 51 V HN -0.014 nan 8.190 nan 0.000 0.479 52 P HA -0.158 nan 4.420 nan 0.000 0.216 52 P C 1.499 178.639 177.300 -0.267 0.000 1.153 52 P CA 1.640 64.502 63.100 -0.396 0.000 0.858 52 P CB 0.182 31.697 31.700 -0.309 0.000 0.789 53 S N -2.284 113.266 115.700 -0.250 0.000 2.577 53 S HA 0.134 4.594 4.470 -0.016 0.000 0.219 53 S C 0.424 174.943 174.600 -0.136 0.000 0.962 53 S CA -0.145 57.968 58.200 -0.145 0.000 0.921 53 S CB -0.570 62.578 63.200 -0.086 0.000 0.789 53 S HN 0.115 nan 8.310 nan 0.000 0.497 54 E N 1.427 121.518 120.200 -0.182 0.000 3.117 54 E HA 0.143 4.483 4.350 -0.016 0.000 0.262 54 E C 0.021 176.502 176.600 -0.199 0.000 1.202 54 E CA -0.102 56.205 56.400 -0.155 0.000 0.853 54 E CB 1.030 30.655 29.700 -0.125 0.000 1.426 54 E HN 0.498 nan 8.360 nan 0.000 0.387 55 T N -1.486 112.956 114.554 -0.186 0.000 3.113 55 T HA -0.010 4.330 4.350 -0.016 0.000 0.256 55 T C 0.766 175.324 174.700 -0.237 0.000 1.131 55 T CA -0.048 61.919 62.100 -0.222 0.000 1.074 55 T CB -0.055 68.708 68.868 -0.175 0.000 0.944 55 T HN 0.021 nan 8.240 nan 0.000 0.516 56 N N 2.852 121.430 118.700 -0.204 0.000 2.500 56 N HA 0.286 5.016 4.740 -0.016 0.000 0.236 56 N C -1.810 173.502 175.510 -0.328 0.000 1.022 56 N CA -2.683 50.234 53.050 -0.222 0.000 0.935 56 N CB 1.822 40.249 38.487 -0.101 0.000 1.147 56 N HN 0.023 nan 8.380 nan 0.000 0.512 57 P HA -0.027 nan 4.420 nan 0.000 0.230 57 P C 0.124 177.042 177.300 -0.636 0.000 1.158 57 P CA 0.845 63.531 63.100 -0.691 0.000 0.769 57 P CB -0.024 31.096 31.700 -0.967 0.000 0.807 58 F N -0.486 119.413 119.950 -0.085 0.000 2.641 58 F HA 0.332 4.852 4.527 -0.012 0.000 0.302 58 F C 1.224 176.991 175.800 -0.054 0.000 1.098 58 F CA -0.553 57.407 58.000 -0.066 0.000 1.318 58 F CB -0.424 38.539 39.000 -0.061 0.000 1.035 58 F HN -0.079 nan 8.300 nan 0.000 0.551 59 Q N 1.530 121.339 119.800 0.016 0.000 2.348 59 Q HA 0.224 4.554 4.340 -0.016 0.000 0.265 59 Q C -1.393 174.593 176.000 -0.022 0.000 0.998 59 Q CA -0.530 55.275 55.803 0.003 0.000 0.831 59 Q CB 1.061 29.790 28.738 -0.016 0.000 1.251 59 Q HN 0.042 nan 8.270 nan 0.000 0.456 60 D N 3.344 123.743 120.400 -0.002 0.000 2.472 60 D HA 0.169 4.799 4.640 -0.016 0.000 0.234 60 D C -0.193 176.111 176.300 0.008 0.000 1.088 60 D CA -0.321 53.676 54.000 -0.006 0.000 0.882 60 D CB 0.697 41.492 40.800 -0.008 0.000 1.037 60 D HN 0.576 nan 8.370 nan 0.000 0.520 61 N N 3.038 121.743 118.700 0.008 0.000 2.398 61 N HA -0.066 4.665 4.740 -0.016 0.000 0.188 61 N C 0.944 176.473 175.510 0.031 0.000 1.122 61 N CA 0.007 53.066 53.050 0.015 0.000 0.866 61 N CB 0.424 38.915 38.487 0.008 0.000 0.970 61 N HN 0.516 nan 8.380 nan 0.000 0.462 62 N N 0.590 119.320 118.700 0.049 0.000 2.499 62 N HA -0.104 4.627 4.740 -0.016 0.000 0.182 62 N C 0.800 176.354 175.510 0.074 0.000 1.034 62 N CA 1.268 54.363 53.050 0.074 0.000 0.882 62 N CB 0.476 39.044 38.487 0.134 0.000 1.125 62 N HN 0.070 nan 8.380 nan 0.000 0.436 63 S N -0.746 114.995 115.700 0.067 0.000 1.587 63 S HA -0.200 4.261 4.470 -0.016 0.000 0.247 63 S C 1.337 175.984 174.600 0.079 0.000 0.892 63 S CA 1.050 59.287 58.200 0.062 0.000 1.230 63 S CB -2.536 60.697 63.200 0.055 0.000 1.460 63 S HN 0.720 nan 8.310 nan 0.000 0.519 64 H N 1.435 120.515 119.070 0.016 0.000 2.357 64 H HA 0.159 4.704 4.556 -0.018 0.000 0.301 64 H C 2.181 177.543 175.328 0.057 0.000 1.082 64 H CA 2.003 58.063 56.048 0.020 0.000 1.342 64 H CB -1.174 28.581 29.762 -0.011 0.000 1.389 64 H HN 0.593 nan 8.280 nan 0.000 0.511 65 G N 0.549 108.933 108.800 -0.693 0.000 2.440 65 G HA2 -0.300 3.651 3.960 -0.016 0.000 0.218 65 G HA3 -0.300 3.651 3.960 -0.016 0.000 0.218 65 G C 1.707 176.497 174.900 -0.183 0.000 1.154 65 G CA 1.657 46.468 45.100 -0.481 0.000 0.767 65 G HN 0.514 nan 8.290 nan 0.000 0.552 66 T N -0.317 114.178 114.554 -0.100 0.000 2.708 66 T HA -0.123 4.217 4.350 -0.016 0.000 0.266 66 T C 2.035 176.698 174.700 -0.060 0.000 1.037 66 T CA 1.271 63.334 62.100 -0.060 0.000 1.146 66 T CB -0.402 68.452 68.868 -0.024 0.000 0.865 66 T HN 0.401 nan 8.240 nan 0.000 0.435 67 H N 0.700 119.714 119.070 -0.092 0.000 2.321 67 H HA -0.033 4.513 4.556 -0.016 0.000 0.300 67 H C 2.300 177.590 175.328 -0.063 0.000 1.087 67 H CA 1.422 57.433 56.048 -0.062 0.000 1.319 67 H CB -0.383 29.374 29.762 -0.008 0.000 1.379 67 H HN 0.145 nan 8.280 nan 0.000 0.501 68 V N 1.349 121.315 119.914 0.087 0.000 2.255 68 V HA -0.299 3.812 4.120 -0.016 0.000 0.247 68 V C 3.068 179.138 176.094 -0.040 0.000 1.051 68 V CA 1.742 64.066 62.300 0.039 0.000 1.018 68 V CB -1.278 30.563 31.823 0.029 0.000 0.641 68 V HN 0.586 nan 8.190 nan 0.000 0.445 69 A N 0.460 123.245 122.820 -0.058 0.000 1.892 69 A HA -0.207 4.104 4.320 -0.016 0.000 0.218 69 A C 2.451 179.979 177.584 -0.094 0.000 1.188 69 A CA 2.325 54.326 52.037 -0.060 0.000 0.631 69 A CB -1.469 17.497 19.000 -0.056 0.000 0.822 69 A HN 0.569 nan 8.150 nan 0.000 0.447 70 G N -1.391 107.321 108.800 -0.146 0.000 2.469 70 G HA2 -0.217 3.734 3.960 -0.016 0.000 0.219 70 G HA3 -0.217 3.734 3.960 -0.016 0.000 0.219 70 G C 1.576 176.371 174.900 -0.174 0.000 1.150 70 G CA 1.757 46.749 45.100 -0.179 0.000 0.763 70 G HN 0.457 nan 8.290 nan 0.000 0.561 71 T N 0.665 115.092 114.554 -0.211 0.000 2.746 71 T HA -0.096 4.245 4.350 -0.016 0.000 0.267 71 T C 2.563 177.136 174.700 -0.212 0.000 1.039 71 T CA 1.164 63.106 62.100 -0.263 0.000 1.142 71 T CB -0.270 68.410 68.868 -0.314 0.000 0.866 71 T HN 0.070 nan 8.240 nan 0.000 0.444 72 V N 1.859 121.698 119.914 -0.126 0.000 2.287 72 V HA -0.131 3.980 4.120 -0.016 0.000 0.248 72 V C 2.506 178.574 176.094 -0.044 0.000 1.053 72 V CA 1.321 63.584 62.300 -0.061 0.000 1.027 72 V CB -0.638 31.177 31.823 -0.013 0.000 0.646 72 V HN 0.399 nan 8.190 nan 0.000 0.447 73 L N -0.283 120.908 121.223 -0.054 0.000 2.083 73 L HA -0.001 4.329 4.340 -0.016 0.000 0.209 73 L C 1.762 178.607 176.870 -0.043 0.000 1.083 73 L CA 1.710 56.523 54.840 -0.045 0.000 0.752 73 L CB -1.150 40.878 42.059 -0.052 0.000 0.899 73 L HN 0.431 nan 8.230 nan 0.000 0.433 85 A N 0.752 123.622 122.820 0.083 0.000 3.030 85 A HA 0.735 5.046 4.320 -0.016 0.000 0.335 85 A C -1.939 175.626 177.584 -0.032 0.000 1.089 85 A CA -0.985 51.078 52.037 0.043 0.000 0.807 85 A CB 0.681 19.716 19.000 0.059 0.000 1.099 85 A HN 0.257 nan 8.150 nan 0.000 0.474 86 P HA -0.128 nan 4.420 nan 0.000 0.217 86 P C 1.192 178.446 177.300 -0.077 0.000 1.148 86 P CA 1.616 64.648 63.100 -0.112 0.000 0.828 86 P CB 0.331 31.914 31.700 -0.196 0.000 0.783 87 S N -1.643 114.016 115.700 -0.068 0.000 2.577 87 S HA 0.353 4.813 4.470 -0.016 0.000 0.219 87 S C 0.940 175.535 174.600 -0.008 0.000 0.962 87 S CA -0.270 57.907 58.200 -0.037 0.000 0.921 87 S CB -0.316 62.862 63.200 -0.036 0.000 0.789 87 S HN 0.144 nan 8.310 nan 0.000 0.497 88 A N 2.471 125.293 122.820 0.003 0.000 2.425 88 A HA 0.482 4.792 4.320 -0.016 0.000 0.242 88 A C 0.589 178.193 177.584 0.033 0.000 1.077 88 A CA -0.424 51.633 52.037 0.034 0.000 0.781 88 A CB 0.153 19.180 19.000 0.046 0.000 1.020 88 A HN 0.407 nan 8.150 nan 0.000 0.494 89 S N 1.936 117.681 115.700 0.076 0.000 2.422 89 S HA 0.587 5.048 4.470 -0.016 0.000 0.298 89 S C -0.292 174.360 174.600 0.088 0.000 1.118 89 S CA -0.679 57.552 58.200 0.051 0.000 1.083 89 S CB 0.213 63.464 63.200 0.084 0.000 0.971 89 S HN 0.509 nan 8.310 nan 0.000 0.478 90 L N 3.006 124.201 121.223 -0.046 0.000 2.357 90 L HA 0.517 4.848 4.340 -0.016 0.000 0.273 90 L C -0.928 175.843 176.870 -0.164 0.000 1.080 90 L CA -0.914 53.937 54.840 0.019 0.000 0.803 90 L CB 0.283 42.344 42.059 0.004 0.000 1.174 90 L HN 0.648 nan 8.230 nan 0.000 0.443 91 Y N 0.438 120.821 120.300 0.137 0.000 2.391 91 Y HA 0.522 5.063 4.550 -0.015 0.000 0.341 91 Y C 0.221 176.152 175.900 0.052 0.000 0.965 91 Y CA -0.903 57.295 58.100 0.163 0.000 1.067 91 Y CB 2.010 40.665 38.460 0.325 0.000 1.199 91 Y HN 0.591 nan 8.280 nan 0.000 0.450 92 A N 3.300 126.186 122.820 0.110 0.000 2.415 92 A HA 0.578 4.888 4.320 -0.016 0.000 0.309 92 A C -0.879 176.576 177.584 -0.215 0.000 1.356 92 A CA -0.454 51.560 52.037 -0.039 0.000 0.998 92 A CB -0.486 18.485 19.000 -0.048 0.000 1.145 92 A HN 0.531 nan 8.150 nan 0.000 0.545 93 V N 4.292 124.115 119.914 -0.151 0.000 2.257 93 V HA 0.202 4.312 4.120 -0.016 0.000 0.269 93 V C 0.416 176.473 176.094 -0.060 0.000 1.040 93 V CA -0.551 61.638 62.300 -0.184 0.000 0.813 93 V CB 0.717 32.476 31.823 -0.107 0.000 1.065 93 V HN 0.851 nan 8.190 nan 0.000 0.457 94 K N 3.527 123.855 120.400 -0.120 0.000 2.292 94 K HA 0.330 4.640 4.320 -0.016 0.000 0.290 94 K C 0.632 177.275 176.600 0.073 0.000 1.083 94 K CA -0.062 56.185 56.287 -0.065 0.000 0.918 94 K CB 1.033 33.426 32.500 -0.179 0.000 1.089 94 K HN 0.622 nan 8.250 nan 0.000 0.473 95 V N 2.484 122.489 119.914 0.152 0.000 3.451 95 V HA 0.299 4.409 4.120 -0.016 0.000 0.288 95 V C -0.156 176.150 176.094 0.353 0.000 1.502 95 V CA -0.377 62.090 62.300 0.279 0.000 1.026 95 V CB -0.088 31.882 31.823 0.245 0.000 0.840 95 V HN 0.444 nan 8.190 nan 0.000 0.437 96 L N 1.544 122.918 121.223 0.252 0.000 2.346 96 L HA 0.909 5.239 4.340 -0.016 0.000 0.274 96 L C 0.864 177.854 176.870 0.201 0.000 1.007 96 L CA -0.276 54.722 54.840 0.264 0.000 0.818 96 L CB 1.555 43.752 42.059 0.231 0.000 1.284 96 L HN 0.204 nan 8.230 nan 0.000 0.424 97 G N 0.416 109.353 108.800 0.227 0.000 2.535 97 G HA2 0.418 4.368 3.960 -0.016 0.000 0.282 97 G HA3 0.418 4.368 3.960 -0.016 0.000 0.282 97 G C 0.964 175.924 174.900 0.100 0.000 1.350 97 G CA 0.139 45.320 45.100 0.134 0.000 1.039 97 G HN 0.788 nan 8.290 nan 0.000 0.509 98 A N -0.077 122.782 122.820 0.065 0.000 1.948 98 A HA -0.138 4.172 4.320 -0.016 0.000 0.220 98 A C 1.909 179.525 177.584 0.053 0.000 1.177 98 A CA 2.482 54.549 52.037 0.050 0.000 0.636 98 A CB -0.583 18.435 19.000 0.031 0.000 0.815 98 A HN 0.669 nan 8.150 nan 0.000 0.449 99 D N -2.125 118.308 120.400 0.055 0.000 2.363 99 D HA 0.260 4.891 4.640 -0.016 0.000 0.226 99 D C 1.150 177.466 176.300 0.027 0.000 1.020 99 D CA 1.030 55.053 54.000 0.037 0.000 0.892 99 D CB -0.659 40.161 40.800 0.034 0.000 0.900 99 D HN 0.911 nan 8.370 nan 0.000 0.531 100 G N -0.280 108.551 108.800 0.051 0.000 2.157 100 G HA2 -0.243 3.707 3.960 -0.016 0.000 0.248 100 G HA3 -0.243 3.707 3.960 -0.016 0.000 0.248 100 G C 0.264 175.173 174.900 0.015 0.000 0.979 100 G CA 0.459 45.572 45.100 0.021 0.000 0.650 100 G HN 0.932 nan 8.290 nan 0.000 0.529 101 S N -0.837 114.894 115.700 0.051 0.000 2.621 101 S HA 0.923 5.383 4.470 -0.016 0.000 0.302 101 S C 0.021 174.673 174.600 0.087 0.000 1.093 101 S CA 0.241 58.458 58.200 0.028 0.000 1.017 101 S CB 2.738 65.930 63.200 -0.013 0.000 1.077 101 S HN 1.859 nan 8.310 nan 0.000 0.517 102 G N 0.608 109.385 108.800 -0.038 0.000 2.733 102 G HA2 0.493 4.444 3.960 -0.016 0.000 0.297 102 G HA3 0.493 4.444 3.960 -0.016 0.000 0.297 102 G C -1.517 173.042 174.900 -0.568 0.000 1.422 102 G CA -0.848 44.138 45.100 -0.190 0.000 0.942 102 G HN 0.759 nan 8.290 nan 0.000 0.510 103 Q N 0.358 119.354 119.800 -1.341 0.000 2.392 103 Q HA 0.381 4.711 4.340 -0.016 0.000 0.262 103 Q C 1.653 177.346 176.000 -0.511 0.000 1.003 103 Q CA 0.233 55.450 55.803 -0.978 0.000 0.888 103 Q CB 1.630 29.558 28.738 -1.350 0.000 1.260 103 Q HN 0.736 nan 8.270 nan 0.000 0.435 104 A N 1.999 124.652 122.820 -0.279 0.000 1.915 104 A HA -0.309 4.001 4.320 -0.016 0.000 0.220 104 A C 2.155 179.698 177.584 -0.069 0.000 1.198 104 A CA 2.533 54.496 52.037 -0.123 0.000 0.647 104 A CB -1.109 17.836 19.000 -0.091 0.000 0.825 104 A HN 0.902 nan 8.150 nan 0.000 0.456 105 S N -1.326 114.327 115.700 -0.079 0.000 2.383 105 S HA -0.222 4.238 4.470 -0.016 0.000 0.229 105 S C 1.747 176.458 174.600 0.185 0.000 1.030 105 S CA 1.489 59.716 58.200 0.046 0.000 1.002 105 S CB -0.787 62.467 63.200 0.088 0.000 0.829 105 S HN 0.695 nan 8.310 nan 0.000 0.467 106 W N 1.789 123.096 121.300 0.011 0.000 2.381 106 W HA 0.225 4.877 4.660 -0.014 0.000 0.301 106 W C 2.259 178.761 176.519 -0.029 0.000 1.205 106 W CA -0.632 56.734 57.345 0.035 0.000 1.285 106 W CB -1.399 28.109 29.460 0.079 0.000 1.133 106 W HN 0.334 nan 8.180 nan 0.000 0.521 107 I N -0.037 120.648 120.570 0.191 0.000 2.226 107 I HA -0.299 3.861 4.170 -0.016 0.000 0.245 107 I C 2.296 178.417 176.117 0.005 0.000 1.100 107 I CA 1.384 62.736 61.300 0.086 0.000 1.374 107 I CB -0.731 37.311 38.000 0.069 0.000 1.057 107 I HN -0.182 nan 8.210 nan 0.000 0.413 108 I N 0.889 121.457 120.570 -0.003 0.000 2.226 108 I HA -0.305 3.855 4.170 -0.016 0.000 0.245 108 I C 2.253 178.296 176.117 -0.123 0.000 1.100 108 I CA 1.318 62.595 61.300 -0.037 0.000 1.374 108 I CB -0.504 37.484 38.000 -0.020 0.000 1.057 108 I HN 0.292 nan 8.210 nan 0.000 0.413 109 N N 1.077 119.655 118.700 -0.204 0.000 2.104 109 N HA -0.143 4.587 4.740 -0.016 0.000 0.190 109 N C 1.900 176.803 175.510 -1.012 0.000 1.024 109 N CA 1.630 54.361 53.050 -0.533 0.000 0.853 109 N CB -0.817 37.349 38.487 -0.535 0.000 1.008 109 N HN 0.451 nan 8.380 nan 0.000 0.424 110 G N 1.184 109.514 108.800 -0.783 0.000 2.446 110 G HA2 -0.184 3.766 3.960 -0.016 0.000 0.217 110 G HA3 -0.184 3.766 3.960 -0.016 0.000 0.217 110 G C 1.676 176.543 174.900 -0.055 0.000 1.168 110 G CA 0.527 45.399 45.100 -0.381 0.000 0.771 110 G HN 0.289 nan 8.290 nan 0.000 0.551 111 I N 0.450 120.994 120.570 -0.043 0.000 2.252 111 I HA -0.120 4.041 4.170 -0.016 0.000 0.245 111 I C 2.766 178.898 176.117 0.026 0.000 1.102 111 I CA 1.088 62.403 61.300 0.026 0.000 1.385 111 I CB -0.211 37.796 38.000 0.012 0.000 1.064 111 I HN 0.230 nan 8.210 nan 0.000 0.414 112 E N -0.143 120.041 120.200 -0.027 0.000 2.110 112 E HA -0.276 4.064 4.350 -0.016 0.000 0.193 112 E C 1.892 178.510 176.600 0.030 0.000 0.988 112 E CA 1.483 57.872 56.400 -0.019 0.000 0.804 112 E CB -0.238 29.433 29.700 -0.048 0.000 0.745 112 E HN 0.569 nan 8.360 nan 0.000 0.458 113 W N 1.749 122.975 121.300 -0.123 0.000 2.333 113 W HA -0.277 4.370 4.660 -0.023 0.000 0.316 113 W C 2.486 179.002 176.519 -0.005 0.000 1.215 113 W CA 2.519 59.862 57.345 -0.003 0.000 1.278 113 W CB -0.355 29.178 29.460 0.121 0.000 1.154 113 W HN 0.032 nan 8.180 nan 0.000 0.486 114 A N 0.417 123.437 122.820 0.333 0.000 1.908 114 A HA -0.227 4.084 4.320 -0.016 0.000 0.218 114 A C 2.001 179.520 177.584 -0.108 0.000 1.181 114 A CA 2.209 54.324 52.037 0.131 0.000 0.627 114 A CB -1.122 18.020 19.000 0.235 0.000 0.818 114 A HN 0.430 nan 8.150 nan 0.000 0.445 115 I N -0.255 120.279 120.570 -0.061 0.000 2.099 115 I HA -0.334 3.827 4.170 -0.016 0.000 0.239 115 I C 3.017 179.044 176.117 -0.148 0.000 1.066 115 I CA 1.357 62.606 61.300 -0.084 0.000 1.324 115 I CB -0.603 37.368 38.000 -0.048 0.000 1.037 115 I HN 0.366 nan 8.210 nan 0.000 0.401 116 A N 0.620 123.332 122.820 -0.179 0.000 1.940 116 A HA -0.201 4.110 4.320 -0.016 0.000 0.219 116 A C 1.859 179.250 177.584 -0.321 0.000 1.176 116 A CA 1.847 53.755 52.037 -0.215 0.000 0.631 116 A CB -0.647 18.236 19.000 -0.195 0.000 0.814 116 A HN 0.513 nan 8.150 nan 0.000 0.446 117 N N -0.091 118.294 118.700 -0.526 0.000 2.268 117 N HA 0.011 4.741 4.740 -0.016 0.000 0.204 117 N C -0.596 174.647 175.510 -0.445 0.000 1.124 117 N CA 0.447 53.115 53.050 -0.637 0.000 0.838 117 N CB -0.155 37.557 38.487 -1.291 0.000 0.994 117 N HN 0.576 nan 8.380 nan 0.000 0.489 118 N N 0.215 118.739 118.700 -0.294 0.000 2.735 118 N HA -0.154 4.576 4.740 -0.016 0.000 0.248 118 N C -0.549 174.855 175.510 -0.176 0.000 1.083 118 N CA 0.368 53.306 53.050 -0.185 0.000 0.703 118 N CB -0.696 37.710 38.487 -0.136 0.000 1.005 118 N HN 0.193 nan 8.380 nan 0.000 0.550 119 M N 0.645 120.122 119.600 -0.205 0.000 2.250 119 M HA -0.028 4.442 4.480 -0.016 0.000 0.337 119 M C 1.287 177.562 176.300 -0.042 0.000 1.161 119 M CA 0.887 56.110 55.300 -0.128 0.000 1.088 119 M CB 0.222 32.789 32.600 -0.055 0.000 1.639 119 M HN 0.135 nan 8.290 nan 0.000 0.447 120 D N 1.407 121.806 120.400 -0.003 0.000 2.240 120 D HA 0.081 4.711 4.640 -0.016 0.000 0.206 120 D C 0.110 176.437 176.300 0.046 0.000 0.963 120 D CA 0.922 54.936 54.000 0.024 0.000 0.863 120 D CB 0.603 41.425 40.800 0.037 0.000 0.973 120 D HN 0.307 nan 8.370 nan 0.000 0.501 121 V N 1.400 121.351 119.914 0.062 0.000 2.760 121 V HA 0.367 4.477 4.120 -0.016 0.000 0.309 121 V C -0.391 175.758 176.094 0.091 0.000 1.077 121 V CA -0.751 61.595 62.300 0.077 0.000 0.910 121 V CB 2.928 34.801 31.823 0.084 0.000 1.008 121 V HN -0.120 nan 8.190 nan 0.000 0.424 122 I N 3.396 124.019 120.570 0.089 0.000 2.378 122 I HA 0.413 4.573 4.170 -0.016 0.000 0.291 122 I C -0.307 175.868 176.117 0.096 0.000 0.992 122 I CA -0.339 61.022 61.300 0.101 0.000 1.154 122 I CB 1.718 39.774 38.000 0.093 0.000 1.315 122 I HN 0.652 nan 8.210 nan 0.000 0.448 123 N N 7.027 125.788 118.700 0.101 0.000 2.419 123 N HA 0.515 5.245 4.740 -0.016 0.000 0.277 123 N C -1.122 174.447 175.510 0.099 0.000 1.006 123 N CA -0.354 52.753 53.050 0.094 0.000 0.923 123 N CB 1.050 39.588 38.487 0.086 0.000 1.140 123 N HN 0.479 nan 8.380 nan 0.000 0.488 124 M N 2.366 122.026 119.600 0.100 0.000 2.016 124 M HA 0.206 4.676 4.480 -0.016 0.000 0.315 124 M C -0.299 176.067 176.300 0.110 0.000 0.930 124 M CA -0.345 55.019 55.300 0.108 0.000 0.899 124 M CB 1.305 33.965 32.600 0.101 0.000 1.401 124 M HN 0.431 nan 8.290 nan 0.000 0.386 125 S N 3.662 119.448 115.700 0.142 0.000 2.815 125 S HA 0.322 4.783 4.470 -0.016 0.000 0.254 125 S C -0.326 174.334 174.600 0.099 0.000 1.197 125 S CA -0.349 57.937 58.200 0.142 0.000 1.216 125 S CB -0.849 62.477 63.200 0.210 0.000 0.871 125 S HN 0.548 nan 8.310 nan 0.000 0.473 126 L N -2.647 118.619 121.223 0.072 0.000 2.359 126 L HA 1.107 5.437 4.340 -0.016 0.000 0.256 126 L C -0.198 176.683 176.870 0.019 0.000 1.026 126 L CA -0.844 54.011 54.840 0.026 0.000 0.828 126 L CB 1.152 43.244 42.059 0.055 0.000 1.406 126 L HN 0.004 nan 8.230 nan 0.000 0.413 127 G N -0.849 107.950 108.800 -0.001 0.000 2.623 127 G HA2 0.628 4.578 3.960 -0.016 0.000 0.290 127 G HA3 0.628 4.578 3.960 -0.016 0.000 0.290 127 G C -1.978 172.926 174.900 0.007 0.000 1.437 127 G CA -0.166 44.937 45.100 0.006 0.000 0.798 127 G HN 0.883 nan 8.290 nan 0.000 0.488 128 S N -0.232 115.490 115.700 0.038 0.000 2.536 128 S HA 0.726 5.186 4.470 -0.016 0.000 0.271 128 S C -2.160 172.502 174.600 0.104 0.000 1.134 128 S CA -1.006 57.219 58.200 0.042 0.000 0.897 128 S CB 2.532 65.746 63.200 0.025 0.000 1.094 128 S HN 0.360 nan 8.310 nan 0.000 0.473 129 P HA 0.116 nan 4.420 nan 0.000 0.233 129 P C 0.271 177.695 177.300 0.206 0.000 1.167 129 P CA 0.339 63.506 63.100 0.110 0.000 0.770 129 P CB 0.194 31.922 31.700 0.047 0.000 0.837 130 S N -1.009 114.746 115.700 0.090 0.000 2.536 130 S HA 0.655 5.116 4.470 -0.016 0.000 0.298 130 S C 0.198 174.532 174.600 -0.443 0.000 1.083 130 S CA -0.665 57.460 58.200 -0.126 0.000 0.995 130 S CB 1.377 64.516 63.200 -0.102 0.000 1.058 130 S HN 0.096 nan 8.310 nan 0.000 0.488 131 G N 0.960 109.170 108.800 -0.983 0.000 2.522 131 G HA2 0.583 4.533 3.960 -0.016 0.000 0.304 131 G HA3 0.583 4.533 3.960 -0.016 0.000 0.304 131 G C -0.829 173.892 174.900 -0.299 0.000 1.210 131 G CA -0.467 44.070 45.100 -0.938 0.000 0.960 131 G HN 0.760 nan 8.290 nan 0.000 0.497 132 S N -1.274 114.385 115.700 -0.069 0.000 2.672 132 S HA 0.521 4.981 4.470 -0.016 0.000 0.291 132 S C 1.072 175.663 174.600 -0.014 0.000 1.145 132 S CA 0.411 58.588 58.200 -0.039 0.000 1.013 132 S CB 1.439 64.621 63.200 -0.031 0.000 1.017 132 S HN 1.362 nan 8.310 nan 0.000 0.487 133 A N 4.599 127.393 122.820 -0.043 0.000 1.948 133 A HA 0.050 4.360 4.320 -0.016 0.000 0.220 133 A C 2.305 179.836 177.584 -0.087 0.000 1.177 133 A CA 2.283 54.281 52.037 -0.066 0.000 0.636 133 A CB -1.369 17.602 19.000 -0.049 0.000 0.815 133 A HN 1.504 nan 8.150 nan 0.000 0.449 134 A N -0.943 121.841 122.820 -0.061 0.000 1.930 134 A HA 0.037 4.347 4.320 -0.016 0.000 0.217 134 A C 2.105 179.651 177.584 -0.063 0.000 1.175 134 A CA 1.668 53.672 52.037 -0.055 0.000 0.627 134 A CB -0.505 18.473 19.000 -0.036 0.000 0.815 134 A HN 0.645 nan 8.150 nan 0.000 0.443 135 L N 0.006 121.201 121.223 -0.045 0.000 2.056 135 L HA -0.065 4.265 4.340 -0.016 0.000 0.207 135 L C 2.233 179.027 176.870 -0.126 0.000 1.078 135 L CA 2.477 57.307 54.840 -0.015 0.000 0.749 135 L CB -0.678 41.434 42.059 0.089 0.000 0.901 135 L HN 0.456 nan 8.230 nan 0.000 0.433 136 K N -0.620 119.567 120.400 -0.353 0.000 2.032 136 K HA -0.209 4.102 4.320 -0.016 0.000 0.209 136 K C 2.012 178.398 176.600 -0.358 0.000 1.048 136 K CA 1.508 57.333 56.287 -0.770 0.000 0.927 136 K CB -0.276 31.605 32.500 -1.031 0.000 0.712 136 K HN 0.431 nan 8.250 nan 0.000 0.441 137 A N 1.101 123.793 122.820 -0.213 0.000 1.892 137 A HA -0.217 4.093 4.320 -0.016 0.000 0.218 137 A C 2.354 179.882 177.584 -0.094 0.000 1.188 137 A CA 2.308 54.270 52.037 -0.125 0.000 0.631 137 A CB -1.021 17.927 19.000 -0.086 0.000 0.822 137 A HN 0.533 nan 8.150 nan 0.000 0.447 138 A N -0.231 122.541 122.820 -0.079 0.000 1.877 138 A HA -0.022 4.289 4.320 -0.016 0.000 0.216 138 A C 2.391 179.954 177.584 -0.034 0.000 1.186 138 A CA 2.600 54.610 52.037 -0.046 0.000 0.620 138 A CB -1.357 17.625 19.000 -0.029 0.000 0.822 138 A HN 1.208 nan 8.150 nan 0.000 0.443 139 V N -1.576 118.315 119.914 -0.040 0.000 2.358 139 V HA -0.205 3.905 4.120 -0.016 0.000 0.246 139 V C 1.832 177.915 176.094 -0.018 0.000 1.047 139 V CA 2.408 64.707 62.300 -0.002 0.000 1.035 139 V CB -1.119 30.735 31.823 0.052 0.000 0.658 139 V HN 0.381 nan 8.190 nan 0.000 0.452 140 D N 0.731 121.094 120.400 -0.061 0.000 2.104 140 D HA -0.139 4.492 4.640 -0.016 0.000 0.194 140 D C 2.225 178.506 176.300 -0.032 0.000 0.994 140 D CA 1.876 55.846 54.000 -0.049 0.000 0.830 140 D CB -0.301 40.452 40.800 -0.080 0.000 0.959 140 D HN 0.521 nan 8.370 nan 0.000 0.452 141 K N 0.464 120.842 120.400 -0.037 0.000 2.032 141 K HA -0.077 4.233 4.320 -0.016 0.000 0.209 141 K C 2.141 178.731 176.600 -0.017 0.000 1.048 141 K CA 1.217 57.488 56.287 -0.027 0.000 0.927 141 K CB -0.138 32.343 32.500 -0.030 0.000 0.712 141 K HN 0.041 nan 8.250 nan 0.000 0.441 142 A N 0.882 123.696 122.820 -0.010 0.000 1.883 142 A HA -0.157 4.153 4.320 -0.016 0.000 0.217 142 A C 2.359 179.946 177.584 0.005 0.000 1.186 142 A CA 1.685 53.722 52.037 0.000 0.000 0.624 142 A CB -0.742 18.267 19.000 0.015 0.000 0.822 142 A HN 0.093 nan 8.150 nan 0.000 0.444 143 V N -0.244 119.676 119.914 0.009 0.000 2.358 143 V HA -0.220 3.891 4.120 -0.016 0.000 0.246 143 V C 3.030 179.128 176.094 0.007 0.000 1.047 143 V CA 1.847 64.156 62.300 0.014 0.000 1.035 143 V CB -1.213 30.621 31.823 0.018 0.000 0.658 143 V HN 0.618 nan 8.190 nan 0.000 0.452 144 A N -0.894 121.925 122.820 -0.002 0.000 2.024 144 A HA -0.189 4.122 4.320 -0.016 0.000 0.220 144 A C 2.325 179.906 177.584 -0.005 0.000 1.164 144 A CA 2.007 54.041 52.037 -0.005 0.000 0.643 144 A CB -0.504 18.489 19.000 -0.011 0.000 0.806 144 A HN 0.477 nan 8.150 nan 0.000 0.451 145 S N -1.787 113.909 115.700 -0.007 0.000 2.603 145 S HA 0.342 4.802 4.470 -0.016 0.000 0.220 145 S C 1.368 175.965 174.600 -0.004 0.000 0.967 145 S CA 0.885 59.078 58.200 -0.010 0.000 0.920 145 S CB -0.098 63.091 63.200 -0.019 0.000 0.773 145 S HN 1.562 nan 8.310 nan 0.000 0.529 146 G N 0.565 109.369 108.800 0.005 0.000 2.157 146 G HA2 -0.224 3.726 3.960 -0.016 0.000 0.239 146 G HA3 -0.224 3.726 3.960 -0.016 0.000 0.239 146 G C 0.071 174.985 174.900 0.022 0.000 0.982 146 G CA -0.030 45.079 45.100 0.015 0.000 0.650 146 G HN 0.392 nan 8.290 nan 0.000 0.527 147 V N 1.492 121.418 119.914 0.019 0.000 2.461 147 V HA 0.425 4.536 4.120 -0.016 0.000 0.275 147 V C 1.173 177.292 176.094 0.041 0.000 1.047 147 V CA -0.596 61.721 62.300 0.028 0.000 0.955 147 V CB 1.729 33.565 31.823 0.022 0.000 0.988 147 V HN 0.265 nan 8.190 nan 0.000 0.471 148 V N 6.427 126.373 119.914 0.053 0.000 2.446 148 V HA 0.114 4.225 4.120 -0.016 0.000 0.276 148 V C 0.197 176.329 176.094 0.065 0.000 1.030 148 V CA 0.004 62.341 62.300 0.062 0.000 1.033 148 V CB 0.975 32.842 31.823 0.073 0.000 0.993 148 V HN 0.606 nan 8.190 nan 0.000 0.477 149 V N 6.674 126.626 119.914 0.064 0.000 2.357 149 V HA 0.447 4.557 4.120 -0.016 0.000 0.284 149 V C -0.047 176.091 176.094 0.074 0.000 1.018 149 V CA -0.419 61.923 62.300 0.071 0.000 0.841 149 V CB 1.717 33.581 31.823 0.069 0.000 0.991 149 V HN 0.615 nan 8.190 nan 0.000 0.437 150 V N 3.704 123.665 119.914 0.079 0.000 2.628 150 V HA 0.965 5.075 4.120 -0.016 0.000 0.306 150 V C 0.154 176.295 176.094 0.079 0.000 1.045 150 V CA -0.459 61.887 62.300 0.077 0.000 0.905 150 V CB 1.757 33.629 31.823 0.081 0.000 0.997 150 V HN 1.007 nan 8.190 nan 0.000 0.436 151 A N 2.684 125.546 122.820 0.070 0.000 2.549 151 A HA 0.913 5.224 4.320 -0.016 0.000 0.297 151 A C -0.253 177.364 177.584 0.053 0.000 1.061 151 A CA -0.294 51.782 52.037 0.066 0.000 0.690 151 A CB 1.569 20.605 19.000 0.060 0.000 1.287 151 A HN 1.551 nan 8.150 nan 0.000 0.402 152 A N 0.622 123.477 122.820 0.058 0.000 2.488 152 A HA 0.515 4.825 4.320 -0.016 0.000 0.249 152 A C 1.289 178.883 177.584 0.017 0.000 1.083 152 A CA 0.413 52.481 52.037 0.052 0.000 0.768 152 A CB -0.010 19.026 19.000 0.059 0.000 1.017 152 A HN 2.167 nan 8.150 nan 0.000 0.496 153 A N 2.281 125.106 122.820 0.009 0.000 2.119 153 A HA 0.475 4.785 4.320 -0.016 0.000 0.217 153 A C 1.376 178.931 177.584 -0.049 0.000 1.153 153 A CA 1.395 53.409 52.037 -0.037 0.000 0.692 153 A CB -0.757 18.215 19.000 -0.048 0.000 0.799 153 A HN 2.780 nan 8.150 nan 0.000 0.458 154 G N -1.472 107.324 108.800 -0.006 0.000 2.459 154 G HA2 0.047 3.998 3.960 -0.016 0.000 0.685 154 G HA3 0.047 3.998 3.960 -0.016 0.000 0.685 154 G C -0.803 174.131 174.900 0.057 0.000 1.303 154 G CA -0.305 44.793 45.100 -0.003 0.000 0.907 154 G HN 0.145 nan 8.290 nan 0.000 0.632 155 N N 0.000 118.732 118.700 0.054 0.000 2.467 155 N HA 0.273 5.004 4.740 -0.016 0.000 0.278 155 N C 0.996 176.571 175.510 0.108 0.000 1.306 155 N CA 0.222 53.352 53.050 0.134 0.000 0.905 155 N CB 1.206 39.674 38.487 -0.032 0.000 1.236 155 N HN 0.357 nan 8.380 nan 0.000 0.509 156 S N -0.408 115.330 115.700 0.063 0.000 2.597 156 S HA 0.272 4.732 4.470 -0.016 0.000 0.224 156 S C 1.400 176.026 174.600 0.044 0.000 0.955 156 S CA 0.082 58.304 58.200 0.038 0.000 0.933 156 S CB 0.270 63.474 63.200 0.006 0.000 0.788 156 S HN 0.646 nan 8.310 nan 0.000 0.488 157 G N 2.362 111.199 108.800 0.062 0.000 2.614 157 G HA2 -0.324 3.626 3.960 -0.016 0.000 0.303 157 G HA3 -0.324 3.626 3.960 -0.016 0.000 0.303 157 G C 0.113 175.034 174.900 0.035 0.000 1.270 157 G CA 0.484 45.610 45.100 0.044 0.000 0.988 157 G HN 0.829 nan 8.290 nan 0.000 0.551 158 T N -2.680 111.913 114.554 0.065 0.000 2.855 158 T HA 0.676 5.017 4.350 -0.016 0.000 0.281 158 T C 0.133 174.889 174.700 0.094 0.000 1.007 158 T CA 0.625 62.793 62.100 0.113 0.000 1.009 158 T CB 1.861 70.843 68.868 0.190 0.000 0.983 158 T HN 2.082 nan 8.240 nan 0.000 0.455 159 S N 1.216 116.981 115.700 0.108 0.000 2.204 159 S HA 0.626 5.086 4.470 -0.016 0.000 0.147 159 S C 0.996 175.647 174.600 0.084 0.000 1.711 159 S CA 0.050 58.297 58.200 0.078 0.000 1.274 159 S CB -0.255 62.977 63.200 0.053 0.000 1.257 159 S HN 2.059 nan 8.310 nan 0.000 0.404 160 G N 2.956 111.804 108.800 0.080 0.000 2.543 160 G HA2 -0.309 3.641 3.960 -0.016 0.000 0.286 160 G HA3 -0.309 3.641 3.960 -0.016 0.000 0.286 160 G C 0.831 175.750 174.900 0.031 0.000 1.153 160 G CA 0.260 45.388 45.100 0.047 0.000 0.968 160 G HN 1.195 nan 8.290 nan 0.000 0.544 161 S N 0.817 116.508 115.700 -0.015 0.000 2.540 161 S HA 0.468 4.929 4.470 -0.016 0.000 0.218 161 S C 0.898 175.525 174.600 0.044 0.000 0.977 161 S CA 0.788 58.916 58.200 -0.120 0.000 0.918 161 S CB 0.310 63.424 63.200 -0.143 0.000 0.806 161 S HN 0.736 nan 8.310 nan 0.000 0.496 162 S N 2.109 117.881 115.700 0.119 0.000 2.565 162 S HA 0.259 4.719 4.470 -0.016 0.000 0.276 162 S C 0.261 174.966 174.600 0.175 0.000 1.326 162 S CA -0.353 57.920 58.200 0.122 0.000 1.045 162 S CB 1.252 64.492 63.200 0.067 0.000 0.918 162 S HN 0.349 nan 8.310 nan 0.000 0.505 163 S N 1.522 117.282 115.700 0.100 0.000 2.533 163 S HA 0.156 4.617 4.470 -0.016 0.000 0.282 163 S C 1.110 175.676 174.600 -0.056 0.000 1.304 163 S CA -0.021 58.164 58.200 -0.025 0.000 1.063 163 S CB 0.133 63.298 63.200 -0.057 0.000 0.881 163 S HN 0.871 nan 8.310 nan 0.000 0.493 164 T N 1.540 116.026 114.554 -0.113 0.000 3.084 164 T HA 0.246 4.586 4.350 -0.016 0.000 0.270 164 T C 0.136 174.759 174.700 -0.128 0.000 1.008 164 T CA -0.319 61.728 62.100 -0.088 0.000 0.900 164 T CB -0.292 68.545 68.868 -0.052 0.000 1.084 164 T HN 0.360 nan 8.240 nan 0.000 0.538 165 V N 4.306 124.107 119.914 -0.189 0.000 2.557 165 V HA 0.228 4.339 4.120 -0.016 0.000 0.301 165 V C 1.119 177.051 176.094 -0.270 0.000 1.026 165 V CA -0.045 62.122 62.300 -0.221 0.000 1.137 165 V CB -0.218 31.448 31.823 -0.261 0.000 0.917 165 V HN 0.783 nan 8.190 nan 0.000 0.484 166 S N 4.961 120.536 115.700 -0.209 0.000 2.632 166 S HA 0.544 5.004 4.470 -0.016 0.000 0.267 166 S C -0.695 173.708 174.600 -0.329 0.000 1.276 166 S CA -0.652 57.436 58.200 -0.187 0.000 0.998 166 S CB 0.481 63.641 63.200 -0.067 0.000 0.953 166 S HN 0.424 nan 8.310 nan 0.000 0.547 167 Y N 1.490 121.682 120.300 -0.180 0.000 2.299 167 Y HA 0.355 4.904 4.550 -0.003 0.000 0.326 167 Y C -1.199 174.630 175.900 -0.119 0.000 1.164 167 Y CA -1.945 55.994 58.100 -0.269 0.000 1.234 167 Y CB 0.951 39.224 38.460 -0.310 0.000 1.219 167 Y HN 0.531 nan 8.280 nan 0.000 0.497 168 P HA 0.020 nan 4.420 nan 0.000 0.249 168 P C 0.739 178.018 177.300 -0.035 0.000 1.229 168 P CA 0.831 63.984 63.100 0.089 0.000 0.788 168 P CB 0.195 32.066 31.700 0.285 0.000 1.072 169 A N 1.235 124.000 122.820 -0.093 0.000 1.978 169 A HA -0.181 4.129 4.320 -0.016 0.000 0.220 169 A C 2.320 179.785 177.584 -0.197 0.000 1.170 169 A CA 1.527 53.505 52.037 -0.099 0.000 0.636 169 A CB -1.131 17.819 19.000 -0.084 0.000 0.810 169 A HN 0.139 nan 8.150 nan 0.000 0.448 170 K N -1.513 118.621 120.400 -0.442 0.000 2.360 170 K HA -0.100 4.211 4.320 -0.016 0.000 0.201 170 K C -0.573 175.825 176.600 -0.338 0.000 1.046 170 K CA 0.282 56.230 56.287 -0.565 0.000 0.945 170 K CB -0.192 31.614 32.500 -1.156 0.000 0.750 170 K HN 0.492 nan 8.250 nan 0.000 0.464 171 Y N 0.954 121.229 120.300 -0.042 0.000 2.442 171 Y HA 0.077 4.616 4.550 -0.019 0.000 0.330 171 Y C -1.566 174.339 175.900 0.008 0.000 1.129 171 Y CA -2.641 55.481 58.100 0.036 0.000 1.365 171 Y CB 0.384 38.893 38.460 0.082 0.000 1.233 171 Y HN 0.038 nan 8.280 nan 0.000 0.529 172 P HA -0.249 nan 4.420 nan 0.000 0.217 172 P C 1.488 178.839 177.300 0.085 0.000 1.151 172 P CA 2.465 65.623 63.100 0.097 0.000 0.849 172 P CB 0.128 31.877 31.700 0.083 0.000 0.787 173 S N -2.024 113.736 115.700 0.100 0.000 2.507 173 S HA -0.011 4.450 4.470 -0.016 0.000 0.235 173 S C 0.752 175.399 174.600 0.078 0.000 0.988 173 S CA 0.284 58.526 58.200 0.069 0.000 0.944 173 S CB -0.984 62.243 63.200 0.045 0.000 0.762 173 S HN -0.107 nan 8.310 nan 0.000 0.526 174 V N 2.152 122.128 119.914 0.103 0.000 2.435 174 V HA 0.434 4.544 4.120 -0.016 0.000 0.290 174 V C -0.014 176.117 176.094 0.061 0.000 1.030 174 V CA -0.999 61.356 62.300 0.093 0.000 0.881 174 V CB 1.369 33.270 31.823 0.130 0.000 0.983 174 V HN 0.358 nan 8.190 nan 0.000 0.445 175 I N 4.159 124.762 120.570 0.056 0.000 2.436 175 I HA 0.368 4.528 4.170 -0.016 0.000 0.289 175 I C 0.789 176.927 176.117 0.036 0.000 1.083 175 I CA 0.419 61.745 61.300 0.045 0.000 1.372 175 I CB 0.823 38.856 38.000 0.054 0.000 1.408 175 I HN 0.721 nan 8.210 nan 0.000 0.516 176 A N 7.219 130.047 122.820 0.014 0.000 2.260 176 A HA 0.636 4.946 4.320 -0.016 0.000 0.308 176 A C -0.376 177.212 177.584 0.005 0.000 1.254 176 A CA -0.438 51.595 52.037 -0.006 0.000 0.874 176 A CB 0.515 19.485 19.000 -0.050 0.000 1.153 176 A HN 0.481 nan 8.150 nan 0.000 0.527 177 V N 3.445 123.372 119.914 0.021 0.000 2.334 177 V HA 0.588 4.699 4.120 -0.016 0.000 0.281 177 V C 0.975 177.091 176.094 0.037 0.000 1.016 177 V CA -0.118 62.207 62.300 0.041 0.000 0.832 177 V CB 1.022 32.887 31.823 0.070 0.000 0.999 177 V HN 1.066 nan 8.190 nan 0.000 0.439 178 G N 3.097 111.910 108.800 0.021 0.000 2.535 178 G HA2 0.702 4.652 3.960 -0.016 0.000 0.303 178 G HA3 0.702 4.652 3.960 -0.016 0.000 0.303 178 G C -0.424 174.496 174.900 0.032 0.000 1.237 178 G CA -0.231 44.875 45.100 0.010 0.000 0.986 178 G HN 1.067 nan 8.290 nan 0.000 0.494 179 A N -0.641 122.182 122.820 0.005 0.000 2.331 179 A HA 0.697 5.007 4.320 -0.016 0.000 0.320 179 A C -0.082 177.469 177.584 -0.055 0.000 1.138 179 A CA -0.473 51.577 52.037 0.022 0.000 0.790 179 A CB 1.286 20.368 19.000 0.137 0.000 1.206 179 A HN 1.751 nan 8.150 nan 0.000 0.470 180 V N 0.348 120.269 119.914 0.011 0.000 2.994 180 V HA 0.787 4.897 4.120 -0.016 0.000 0.318 180 V C -0.190 175.943 176.094 0.065 0.000 1.085 180 V CA -0.830 61.486 62.300 0.026 0.000 0.998 180 V CB 1.529 33.402 31.823 0.083 0.000 1.063 180 V HN 0.929 nan 8.190 nan 0.000 0.447 181 D N 1.259 121.689 120.400 0.049 0.000 2.447 181 D HA 0.216 4.847 4.640 -0.016 0.000 0.265 181 D C 1.401 177.737 176.300 0.060 0.000 1.250 181 D CA 0.156 54.204 54.000 0.079 0.000 1.046 181 D CB 0.408 41.212 40.800 0.008 0.000 1.095 181 D HN 0.784 nan 8.370 nan 0.000 0.555 182 S N -1.463 114.149 115.700 -0.147 0.000 2.500 182 S HA -0.117 4.343 4.470 -0.016 0.000 0.239 182 S C 1.327 175.840 174.600 -0.144 0.000 0.989 182 S CA 0.608 58.600 58.200 -0.346 0.000 0.951 182 S CB -0.611 62.064 63.200 -0.874 0.000 0.759 182 S HN 0.356 nan 8.310 nan 0.000 0.523 183 S N 1.796 117.445 115.700 -0.085 0.000 2.556 183 S HA 0.238 4.698 4.470 -0.016 0.000 0.216 183 S C 0.174 174.763 174.600 -0.018 0.000 0.970 183 S CA -0.135 58.034 58.200 -0.051 0.000 0.912 183 S CB -0.284 62.888 63.200 -0.047 0.000 0.790 183 S HN 0.564 nan 8.310 nan 0.000 0.504 184 N N 1.640 120.345 118.700 0.008 0.000 2.829 184 N HA -0.146 4.585 4.740 -0.016 0.000 0.250 184 N C -0.697 174.856 175.510 0.071 0.000 1.090 184 N CA 0.761 53.831 53.050 0.033 0.000 0.781 184 N CB -1.437 37.049 38.487 -0.001 0.000 1.124 184 N HN 0.629 nan 8.380 nan 0.000 0.559 185 Q N 0.265 120.102 119.800 0.063 0.000 2.243 185 Q HA 0.290 4.621 4.340 -0.016 0.000 0.252 185 Q C 0.479 176.523 176.000 0.073 0.000 0.909 185 Q CA -0.669 55.191 55.803 0.095 0.000 0.922 185 Q CB 1.851 30.602 28.738 0.021 0.000 1.215 185 Q HN 0.169 nan 8.270 nan 0.000 0.427 186 R N 1.366 121.917 120.500 0.085 0.000 2.537 186 R HA 0.104 4.435 4.340 -0.016 0.000 0.281 186 R C -0.519 175.643 176.300 -0.230 0.000 0.988 186 R CA 0.089 56.093 56.100 -0.161 0.000 1.077 186 R CB 0.335 30.359 30.300 -0.460 0.000 0.932 186 R HN 0.761 nan 8.270 nan 0.000 0.409 187 A N 6.386 128.991 122.820 -0.357 0.000 2.462 187 A HA 0.207 4.518 4.320 -0.016 0.000 0.243 187 A C -1.633 175.610 177.584 -0.568 0.000 1.076 187 A CA -1.316 50.377 52.037 -0.574 0.000 0.773 187 A CB 0.256 18.575 19.000 -1.136 0.000 1.010 187 A HN 0.705 nan 8.150 nan 0.000 0.493 188 P HA -0.160 nan 4.420 nan 0.000 0.218 188 P C 1.060 178.269 177.300 -0.151 0.000 1.148 188 P CA 1.570 64.551 63.100 -0.197 0.000 0.822 188 P CB -0.136 31.524 31.700 -0.067 0.000 0.784 189 F N -1.512 118.427 119.950 -0.019 0.000 2.407 189 F HA 0.137 4.655 4.527 -0.016 0.000 0.299 189 F C 1.020 176.801 175.800 -0.033 0.000 1.097 189 F CA -0.207 57.781 58.000 -0.021 0.000 1.422 189 F CB -1.691 37.299 39.000 -0.016 0.000 1.067 189 F HN -0.283 nan 8.300 nan 0.000 0.539 190 S N 1.583 117.117 115.700 -0.277 0.000 2.555 190 S HA 0.097 4.557 4.470 -0.016 0.000 0.293 190 S C 0.534 175.094 174.600 -0.066 0.000 1.248 190 S CA -0.370 57.758 58.200 -0.121 0.000 1.096 190 S CB -0.323 62.718 63.200 -0.266 0.000 0.881 190 S HN 0.406 nan 8.310 nan 0.000 0.498 191 S N 2.928 118.617 115.700 -0.019 0.000 2.566 191 S HA 0.290 4.751 4.470 -0.016 0.000 0.280 191 S C 0.117 174.603 174.600 -0.190 0.000 1.343 191 S CA -0.227 57.923 58.200 -0.085 0.000 1.036 191 S CB 0.594 63.746 63.200 -0.079 0.000 0.866 191 S HN 0.840 nan 8.310 nan 0.000 0.526 192 V N -1.128 118.609 119.914 -0.295 0.000 3.040 192 V HA 1.094 5.204 4.120 -0.016 0.000 0.312 192 V C 0.086 175.731 176.094 -0.749 0.000 1.115 192 V CA -0.092 61.842 62.300 -0.610 0.000 0.998 192 V CB 1.336 32.680 31.823 -0.798 0.000 1.042 192 V HN 1.276 nan 8.190 nan 0.000 0.433 193 G N 1.790 109.960 108.800 -1.049 0.000 2.361 193 G HA2 0.338 4.288 3.960 -0.016 0.000 0.305 193 G HA3 0.338 4.288 3.960 -0.016 0.000 0.305 193 G C -2.714 171.998 174.900 -0.313 0.000 1.367 193 G CA 0.085 44.800 45.100 -0.642 0.000 0.951 193 G HN 0.623 nan 8.290 nan 0.000 0.615 194 P HA -0.049 nan 4.420 nan 0.000 0.219 194 P C 1.073 178.338 177.300 -0.058 0.000 1.146 194 P CA 1.460 64.547 63.100 -0.021 0.000 0.808 194 P CB 0.191 31.903 31.700 0.021 0.000 0.779 195 E N -0.602 119.539 120.200 -0.098 0.000 2.418 195 E HA -0.030 4.310 4.350 -0.016 0.000 0.197 195 E C 0.767 177.307 176.600 -0.099 0.000 1.026 195 E CA -0.019 56.320 56.400 -0.102 0.000 0.862 195 E CB -0.729 28.878 29.700 -0.154 0.000 0.799 195 E HN 0.152 nan 8.360 nan 0.000 0.518 196 L N 1.480 122.631 121.223 -0.120 0.000 2.477 196 L HA 0.011 4.341 4.340 -0.016 0.000 0.272 196 L C 0.381 177.225 176.870 -0.042 0.000 1.157 196 L CA 0.656 55.437 54.840 -0.098 0.000 0.889 196 L CB 0.575 42.545 42.059 -0.147 0.000 1.158 196 L HN -0.074 nan 8.230 nan 0.000 0.473 197 D N 3.632 124.022 120.400 -0.017 0.000 2.414 197 D HA 0.129 4.759 4.640 -0.016 0.000 0.237 197 D C 0.181 176.498 176.300 0.029 0.000 0.975 197 D CA 1.345 55.350 54.000 0.008 0.000 0.917 197 D CB 0.540 41.349 40.800 0.014 0.000 1.061 197 D HN 0.416 nan 8.370 nan 0.000 0.480 198 V N -2.510 117.425 119.914 0.035 0.000 3.202 198 V HA 0.609 4.719 4.120 -0.016 0.000 0.306 198 V C -1.150 174.979 176.094 0.058 0.000 1.283 198 V CA -1.062 61.270 62.300 0.053 0.000 1.065 198 V CB 2.641 34.496 31.823 0.054 0.000 1.079 198 V HN -0.183 nan 8.190 nan 0.000 0.448 199 M N 1.265 120.908 119.600 0.072 0.000 2.662 199 M HA 0.971 5.442 4.480 -0.016 0.000 0.310 199 M C -0.211 176.118 176.300 0.050 0.000 1.204 199 M CA -0.372 54.971 55.300 0.070 0.000 0.891 199 M CB 1.744 34.413 32.600 0.116 0.000 1.732 199 M HN 1.386 nan 8.290 nan 0.000 0.467 200 A N 1.764 124.601 122.820 0.028 0.000 2.602 200 A HA 0.911 5.221 4.320 -0.016 0.000 0.290 200 A C -2.912 174.613 177.584 -0.097 0.000 1.114 200 A CA -1.382 50.628 52.037 -0.044 0.000 0.683 200 A CB 1.341 20.335 19.000 -0.010 0.000 1.281 200 A HN 0.507 nan 8.150 nan 0.000 0.416 201 P HA 0.337 nan 4.420 nan 0.000 0.267 201 P C 0.562 177.804 177.300 -0.097 0.000 1.209 201 P CA 0.730 63.706 63.100 -0.206 0.000 0.763 201 P CB 0.817 32.242 31.700 -0.457 0.000 0.816 202 G N 1.942 110.804 108.800 0.102 0.000 4.385 202 G HA2 0.238 4.189 3.960 -0.016 0.000 0.283 202 G HA3 0.238 4.189 3.960 -0.016 0.000 0.283 202 G C -0.888 174.195 174.900 0.306 0.000 1.020 202 G CA 0.079 45.304 45.100 0.210 0.000 0.790 202 G HN 0.527 nan 8.290 nan 0.000 0.420 203 V N 0.568 120.660 119.914 0.297 0.000 2.444 203 V HA 0.583 4.694 4.120 -0.016 0.000 0.294 203 V C 0.383 176.672 176.094 0.324 0.000 1.022 203 V CA 0.130 62.622 62.300 0.319 0.000 0.850 203 V CB 1.302 33.282 31.823 0.261 0.000 0.992 203 V HN 0.602 nan 8.190 nan 0.000 0.426 204 S N 6.130 121.977 115.700 0.245 0.000 3.682 204 S HA -0.134 4.327 4.470 -0.016 0.000 0.354 204 S C 0.034 174.788 174.600 0.258 0.000 1.034 204 S CA 0.419 58.755 58.200 0.227 0.000 1.084 204 S CB -1.382 61.951 63.200 0.221 0.000 0.903 204 S HN 0.637 nan 8.310 nan 0.000 0.470 205 I N 0.738 121.439 120.570 0.219 0.000 2.471 205 I HA 0.211 4.372 4.170 -0.016 0.000 0.286 205 I C 1.355 177.631 176.117 0.265 0.000 1.079 205 I CA -0.545 60.859 61.300 0.174 0.000 1.398 205 I CB -0.573 37.558 38.000 0.218 0.000 1.403 205 I HN 0.629 nan 8.210 nan 0.000 0.530 206 C N 5.760 125.146 119.300 0.144 0.000 2.394 206 C HA 0.685 5.136 4.460 -0.016 0.000 0.362 206 C C 0.866 175.843 174.990 -0.021 0.000 1.268 206 C CA 0.107 59.206 59.018 0.134 0.000 1.828 206 C CB 0.394 28.196 27.740 0.103 0.000 2.442 206 C HN 0.776 nan 8.230 nan 0.000 0.549 207 S N 1.199 116.829 115.700 -0.117 0.000 2.656 207 S HA 0.818 5.278 4.470 -0.016 0.000 0.273 207 S C 0.015 174.526 174.600 -0.148 0.000 1.168 207 S CA 0.444 58.420 58.200 -0.373 0.000 0.817 207 S CB 1.048 63.607 63.200 -1.069 0.000 1.146 207 S HN 1.461 nan 8.310 nan 0.000 0.475 208 T N 1.542 115.954 114.554 -0.236 0.000 2.940 208 T HA 0.490 4.830 4.350 -0.016 0.000 0.309 208 T C -0.052 174.503 174.700 -0.243 0.000 1.056 208 T CA -0.106 61.713 62.100 -0.468 0.000 1.137 208 T CB -0.368 68.009 68.868 -0.819 0.000 0.976 208 T HN 0.459 nan 8.240 nan 0.000 0.547 209 L N 3.027 124.170 121.223 -0.134 0.000 2.309 209 L HA 0.553 4.883 4.340 -0.016 0.000 0.261 209 L C -2.351 174.585 176.870 0.110 0.000 1.021 209 L CA -3.219 51.644 54.840 0.040 0.000 0.823 209 L CB 2.422 44.524 42.059 0.072 0.000 1.366 209 L HN 0.413 nan 8.230 nan 0.000 0.423 210 P HA 0.075 nan 4.420 nan 0.000 0.271 210 P C 0.459 177.758 177.300 -0.001 0.000 1.238 210 P CA 0.376 63.504 63.100 0.046 0.000 0.794 210 P CB 0.422 32.139 31.700 0.028 0.000 0.959 211 G N 0.030 108.804 108.800 -0.043 0.000 2.179 211 G HA2 -0.106 3.844 3.960 -0.016 0.000 0.257 211 G HA3 -0.106 3.844 3.960 -0.016 0.000 0.257 211 G C 0.854 175.662 174.900 -0.154 0.000 1.010 211 G CA 0.671 45.725 45.100 -0.076 0.000 0.736 211 G HN 1.049 nan 8.290 nan 0.000 0.513 212 G N -1.415 107.195 108.800 -0.316 0.000 2.168 212 G HA2 -0.319 3.632 3.960 -0.016 0.000 0.257 212 G HA3 -0.319 3.632 3.960 -0.016 0.000 0.257 212 G C 0.559 175.208 174.900 -0.418 0.000 0.997 212 G CA 1.409 46.126 45.100 -0.639 0.000 0.708 212 G HN 0.908 nan 8.290 nan 0.000 0.520 213 K N -1.217 119.080 120.400 -0.171 0.000 2.179 213 K HA 0.673 4.984 4.320 -0.016 0.000 0.238 213 K C -0.416 176.019 176.600 -0.274 0.000 1.033 213 K CA -0.331 55.901 56.287 -0.092 0.000 0.926 213 K CB 0.789 33.296 32.500 0.012 0.000 1.151 213 K HN 0.215 nan 8.250 nan 0.000 0.492 214 Y N -1.712 118.666 120.300 0.131 0.000 2.553 214 Y HA 0.548 5.088 4.550 -0.016 0.000 0.347 214 Y C 0.280 176.238 175.900 0.098 0.000 1.019 214 Y CA -0.832 57.327 58.100 0.098 0.000 1.032 214 Y CB 2.797 41.298 38.460 0.068 0.000 1.284 214 Y HN 0.769 nan 8.280 nan 0.000 0.466 215 G N 0.032 109.004 108.800 0.287 0.000 2.451 215 G HA2 0.567 4.518 3.960 -0.016 0.000 0.292 215 G HA3 0.567 4.518 3.960 -0.016 0.000 0.292 215 G C -1.981 173.082 174.900 0.272 0.000 1.427 215 G CA -0.512 44.723 45.100 0.226 0.000 0.792 215 G HN 0.760 nan 8.290 nan 0.000 0.498 216 A N -0.329 122.610 122.820 0.197 0.000 2.328 216 A HA 0.745 5.056 4.320 -0.016 0.000 0.284 216 A C -0.748 176.880 177.584 0.072 0.000 1.160 216 A CA -0.090 52.061 52.037 0.191 0.000 0.818 216 A CB 0.826 19.913 19.000 0.145 0.000 1.087 216 A HN 0.798 nan 8.150 nan 0.000 0.504 217 L N 1.444 122.646 121.223 -0.036 0.000 2.370 217 L HA 0.654 4.984 4.340 -0.016 0.000 0.266 217 L C 0.103 176.923 176.870 -0.084 0.000 1.002 217 L CA 0.055 54.753 54.840 -0.236 0.000 0.818 217 L CB 2.190 43.816 42.059 -0.721 0.000 1.325 217 L HN 0.673 nan 8.230 nan 0.000 0.418 218 S N 0.476 116.123 115.700 -0.088 0.000 2.536 218 S HA 0.984 5.445 4.470 -0.016 0.000 0.298 218 S C -0.318 174.152 174.600 -0.218 0.000 1.083 218 S CA -0.254 57.925 58.200 -0.035 0.000 0.995 218 S CB 1.976 65.192 63.200 0.027 0.000 1.058 218 S HN 1.057 nan 8.310 nan 0.000 0.488 219 G N 0.528 109.254 108.800 -0.124 0.000 2.345 219 G HA2 0.201 4.152 3.960 -0.016 0.000 0.310 219 G HA3 0.201 4.152 3.960 -0.016 0.000 0.310 219 G C 0.358 175.348 174.900 0.150 0.000 1.476 219 G CA -0.052 44.896 45.100 -0.253 0.000 0.978 219 G HN 0.730 nan 8.290 nan 0.000 0.656 220 T N -1.592 113.084 114.554 0.203 0.000 2.929 220 T HA 0.159 4.499 4.350 -0.016 0.000 0.271 220 T C 2.501 177.275 174.700 0.123 0.000 1.085 220 T CA 2.062 64.274 62.100 0.186 0.000 1.125 220 T CB -0.136 68.820 68.868 0.147 0.000 0.874 220 T HN 1.803 nan 8.240 nan 0.000 0.494 221 A N 1.309 124.176 122.820 0.079 0.000 2.019 221 A HA 0.068 4.379 4.320 -0.016 0.000 0.219 221 A C 2.185 179.858 177.584 0.147 0.000 1.164 221 A CA 1.578 53.675 52.037 0.101 0.000 0.644 221 A CB -0.662 18.382 19.000 0.072 0.000 0.805 221 A HN 0.474 nan 8.150 nan 0.000 0.449 222 M N -0.733 118.960 119.600 0.155 0.000 2.334 222 M HA 0.215 4.685 4.480 -0.016 0.000 0.266 222 M C 2.292 178.766 176.300 0.289 0.000 1.082 222 M CA 1.098 56.530 55.300 0.220 0.000 1.141 222 M CB -0.708 32.025 32.600 0.222 0.000 1.380 222 M HN 0.376 nan 8.290 nan 0.000 0.440 223 A N -1.064 121.902 122.820 0.243 0.000 1.873 223 A HA -0.123 4.188 4.320 -0.016 0.000 0.215 223 A C 2.388 180.115 177.584 0.238 0.000 1.186 223 A CA 1.957 54.135 52.037 0.236 0.000 0.616 223 A CB -1.172 17.915 19.000 0.144 0.000 0.823 223 A HN 0.415 nan 8.150 nan 0.000 0.442 224 S N 0.085 115.887 115.700 0.170 0.000 2.368 224 S HA -0.129 4.332 4.470 -0.016 0.000 0.226 224 S C -0.186 174.491 174.600 0.129 0.000 1.044 224 S CA 1.952 60.232 58.200 0.134 0.000 1.062 224 S CB -0.864 62.403 63.200 0.112 0.000 0.931 224 S HN 0.510 nan 8.310 nan 0.000 0.440 225 P HA -0.043 nan 4.420 nan 0.000 0.226 225 P C 0.460 177.766 177.300 0.011 0.000 1.153 225 P CA 1.206 64.331 63.100 0.041 0.000 0.777 225 P CB -0.298 31.396 31.700 -0.009 0.000 0.794 226 H N -0.488 118.609 119.070 0.046 0.000 2.353 226 H HA -0.068 4.478 4.556 -0.016 0.000 0.300 226 H C 1.990 177.348 175.328 0.050 0.000 1.090 226 H CA 1.384 57.455 56.048 0.038 0.000 1.327 226 H CB -0.746 29.033 29.762 0.029 0.000 1.383 226 H HN -0.100 nan 8.280 nan 0.000 0.508 227 V N 0.455 120.478 119.914 0.182 0.000 2.379 227 V HA -0.204 3.907 4.120 -0.016 0.000 0.245 227 V C 2.563 178.718 176.094 0.102 0.000 1.044 227 V CA 1.443 63.818 62.300 0.126 0.000 1.036 227 V CB -0.959 30.929 31.823 0.108 0.000 0.664 227 V HN 0.558 nan 8.190 nan 0.000 0.453 228 A N 0.918 123.793 122.820 0.092 0.000 1.883 228 A HA -0.119 4.192 4.320 -0.016 0.000 0.217 228 A C 2.443 180.071 177.584 0.074 0.000 1.186 228 A CA 2.097 54.182 52.037 0.080 0.000 0.624 228 A CB -1.359 17.686 19.000 0.074 0.000 0.822 228 A HN 0.516 nan 8.150 nan 0.000 0.444 229 G N -0.499 108.338 108.800 0.062 0.000 2.446 229 G HA2 -0.047 3.903 3.960 -0.016 0.000 0.217 229 G HA3 -0.047 3.903 3.960 -0.016 0.000 0.217 229 G C 1.778 176.727 174.900 0.081 0.000 1.168 229 G CA 1.667 46.803 45.100 0.059 0.000 0.771 229 G HN 0.864 nan 8.290 nan 0.000 0.551 230 A N 1.202 124.078 122.820 0.092 0.000 1.908 230 A HA 0.177 4.487 4.320 -0.016 0.000 0.218 230 A C 2.831 180.465 177.584 0.083 0.000 1.181 230 A CA 2.470 54.562 52.037 0.092 0.000 0.627 230 A CB -0.840 18.219 19.000 0.097 0.000 0.818 230 A HN 0.883 nan 8.150 nan 0.000 0.445 231 A N -0.307 122.563 122.820 0.085 0.000 1.933 231 A HA 0.165 4.476 4.320 -0.016 0.000 0.218 231 A C 2.489 180.112 177.584 0.065 0.000 1.175 231 A CA 2.071 54.157 52.037 0.083 0.000 0.628 231 A CB -0.941 18.111 19.000 0.086 0.000 0.814 231 A HN 1.063 nan 8.150 nan 0.000 0.444 232 A N -0.208 122.651 122.820 0.065 0.000 1.898 232 A HA -0.008 4.302 4.320 -0.016 0.000 0.216 232 A C 2.165 179.774 177.584 0.041 0.000 1.181 232 A CA 1.394 53.465 52.037 0.055 0.000 0.620 232 A CB -0.584 18.454 19.000 0.063 0.000 0.819 232 A HN 0.466 nan 8.150 nan 0.000 0.442 233 L N -0.568 120.688 121.223 0.056 0.000 2.012 233 L HA -0.217 4.114 4.340 -0.016 0.000 0.210 233 L C 2.532 179.384 176.870 -0.030 0.000 1.073 233 L CA 1.520 56.393 54.840 0.056 0.000 0.748 233 L CB -0.613 41.506 42.059 0.099 0.000 0.891 233 L HN 0.386 nan 8.230 nan 0.000 0.431 234 I N -0.344 120.210 120.570 -0.027 0.000 2.163 234 I HA -0.337 3.823 4.170 -0.016 0.000 0.243 234 I C 2.468 178.472 176.117 -0.189 0.000 1.085 234 I CA 1.441 62.682 61.300 -0.097 0.000 1.347 234 I CB -0.239 37.768 38.000 0.013 0.000 1.044 234 I HN 0.219 nan 8.210 nan 0.000 0.408 235 L N 0.307 121.478 121.223 -0.086 0.000 2.141 235 L HA -0.188 4.142 4.340 -0.016 0.000 0.209 235 L C 2.813 179.609 176.870 -0.122 0.000 1.094 235 L CA 1.578 56.370 54.840 -0.080 0.000 0.763 235 L CB -0.486 41.573 42.059 -0.000 0.000 0.908 235 L HN 0.387 nan 8.230 nan 0.000 0.437 236 S N -0.367 115.272 115.700 -0.101 0.000 2.383 236 S HA -0.254 4.207 4.470 -0.016 0.000 0.227 236 S C 2.014 176.473 174.600 -0.234 0.000 1.026 236 S CA 1.263 59.418 58.200 -0.076 0.000 0.981 236 S CB -0.230 62.989 63.200 0.032 0.000 0.818 236 S HN 0.394 nan 8.310 nan 0.000 0.472 237 K N 0.648 120.708 120.400 -0.567 0.000 2.116 237 K HA -0.048 4.263 4.320 -0.016 0.000 0.203 237 K C 0.172 176.151 176.600 -1.034 0.000 1.052 237 K CA 0.947 56.479 56.287 -1.259 0.000 0.952 237 K CB -0.022 31.439 32.500 -1.732 0.000 0.729 237 K HN 0.502 nan 8.250 nan 0.000 0.446 238 H N 0.535 119.215 119.070 -0.650 0.000 2.423 238 H HA 0.181 4.727 4.556 -0.016 0.000 0.237 238 H C -2.176 172.907 175.328 -0.408 0.000 1.391 238 H CA -1.895 53.713 56.048 -0.732 0.000 1.453 238 H CB 1.553 30.271 29.762 -1.741 0.000 1.484 238 H HN 0.224 nan 8.280 nan 0.000 0.505 239 P HA -0.068 nan 4.420 nan 0.000 0.230 239 P C 0.840 178.163 177.300 0.039 0.000 1.158 239 P CA 0.722 63.801 63.100 -0.035 0.000 0.769 239 P CB 0.567 32.252 31.700 -0.025 0.000 0.807 240 N N -1.730 117.020 118.700 0.083 0.000 2.353 240 N HA -0.010 4.720 4.740 -0.016 0.000 0.185 240 N C 0.154 175.839 175.510 0.292 0.000 1.098 240 N CA 0.190 53.338 53.050 0.163 0.000 0.872 240 N CB -0.297 38.286 38.487 0.159 0.000 0.970 240 N HN 0.151 nan 8.380 nan 0.000 0.467 241 W N 2.232 123.546 121.300 0.023 0.000 2.202 241 W HA 0.189 4.839 4.660 -0.017 0.000 0.332 241 W C 1.213 177.732 176.519 0.000 0.000 1.263 241 W CA -1.134 56.207 57.345 -0.006 0.000 1.223 241 W CB -0.283 29.160 29.460 -0.028 0.000 1.128 241 W HN -0.157 nan 8.180 nan 0.000 0.573 242 T N -0.182 114.484 114.554 0.187 0.000 2.816 242 T HA 0.031 4.372 4.350 -0.016 0.000 0.282 242 T C 1.388 176.157 174.700 0.115 0.000 0.993 242 T CA -0.258 61.906 62.100 0.107 0.000 0.994 242 T CB 0.730 69.624 68.868 0.044 0.000 1.025 242 T HN 0.465 nan 8.240 nan 0.000 0.529 243 N N 1.230 119.979 118.700 0.082 0.000 2.094 243 N HA -0.193 4.538 4.740 -0.016 0.000 0.191 243 N C 1.460 177.006 175.510 0.060 0.000 1.023 243 N CA 2.251 55.346 53.050 0.075 0.000 0.857 243 N CB -1.785 36.735 38.487 0.055 0.000 1.013 243 N HN 0.716 nan 8.380 nan 0.000 0.426 244 T N 1.028 115.602 114.554 0.033 0.000 2.720 244 T HA -0.149 4.192 4.350 -0.016 0.000 0.268 244 T C 1.970 176.661 174.700 -0.015 0.000 1.037 244 T CA 1.598 63.702 62.100 0.006 0.000 1.144 244 T CB -0.301 68.559 68.868 -0.013 0.000 0.864 244 T HN 0.391 nan 8.240 nan 0.000 0.444 245 Q N 0.214 119.994 119.800 -0.033 0.000 2.079 245 Q HA -0.035 4.295 4.340 -0.016 0.000 0.200 245 Q C 2.625 178.616 176.000 -0.015 0.000 0.974 245 Q CA 0.978 56.703 55.803 -0.130 0.000 0.840 245 Q CB -0.370 28.215 28.738 -0.254 0.000 0.898 245 Q HN 0.345 nan 8.270 nan 0.000 0.430 246 V N 1.017 121.029 119.914 0.163 0.000 2.261 246 V HA -0.306 3.805 4.120 -0.016 0.000 0.246 246 V C 2.357 178.533 176.094 0.138 0.000 1.047 246 V CA 2.211 64.660 62.300 0.247 0.000 1.015 246 V CB -0.612 31.340 31.823 0.215 0.000 0.642 246 V HN 0.341 nan 8.190 nan 0.000 0.446 247 R N 0.278 120.830 120.500 0.085 0.000 2.083 247 R HA -0.172 4.159 4.340 -0.016 0.000 0.237 247 R C 2.418 178.741 176.300 0.039 0.000 1.137 247 R CA 2.175 58.311 56.100 0.061 0.000 0.951 247 R CB -0.446 29.881 30.300 0.046 0.000 0.851 247 R HN 0.497 nan 8.270 nan 0.000 0.434 248 S N 0.375 116.080 115.700 0.008 0.000 2.368 248 S HA -0.185 4.276 4.470 -0.016 0.000 0.225 248 S C 2.015 176.605 174.600 -0.016 0.000 1.030 248 S CA 1.461 59.648 58.200 -0.020 0.000 0.999 248 S CB -0.312 62.850 63.200 -0.063 0.000 0.844 248 S HN 0.667 nan 8.310 nan 0.000 0.459 249 S N 2.202 117.897 115.700 -0.010 0.000 2.370 249 S HA -0.069 4.392 4.470 -0.016 0.000 0.226 249 S C 1.855 176.498 174.600 0.073 0.000 1.033 249 S CA 1.042 59.263 58.200 0.035 0.000 1.011 249 S CB -0.779 62.509 63.200 0.148 0.000 0.852 249 S HN 0.434 nan 8.310 nan 0.000 0.457 250 L N 1.156 122.430 121.223 0.086 0.000 2.046 250 L HA -0.092 4.239 4.340 -0.016 0.000 0.208 250 L C 3.038 179.940 176.870 0.055 0.000 1.077 250 L CA 1.894 56.781 54.840 0.078 0.000 0.747 250 L CB -0.578 41.531 42.059 0.083 0.000 0.896 250 L HN 0.432 nan 8.230 nan 0.000 0.432 251 E N 0.050 120.275 120.200 0.042 0.000 2.047 251 E HA -0.180 4.160 4.350 -0.016 0.000 0.191 251 E C 1.780 178.394 176.600 0.023 0.000 0.987 251 E CA 1.423 57.842 56.400 0.031 0.000 0.799 251 E CB -0.174 29.540 29.700 0.024 0.000 0.752 251 E HN 0.596 nan 8.360 nan 0.000 0.449 252 N N -0.076 118.632 118.700 0.014 0.000 2.457 252 N HA -0.077 4.654 4.740 -0.016 0.000 0.180 252 N C 1.413 176.929 175.510 0.011 0.000 1.050 252 N CA 1.249 54.302 53.050 0.004 0.000 0.906 252 N CB 0.228 38.706 38.487 -0.015 0.000 0.968 252 N HN 0.130 nan 8.380 nan 0.000 0.445 253 T N -2.546 112.023 114.554 0.024 0.000 3.054 253 T HA 0.428 4.768 4.350 -0.016 0.000 0.255 253 T C 0.589 175.307 174.700 0.030 0.000 1.035 253 T CA -0.608 61.510 62.100 0.029 0.000 0.941 253 T CB 0.177 69.072 68.868 0.046 0.000 1.026 253 T HN 0.075 nan 8.240 nan 0.000 0.533 254 A N 1.772 124.610 122.820 0.029 0.000 2.483 254 A HA 0.474 4.784 4.320 -0.016 0.000 0.238 254 A C 0.581 178.174 177.584 0.015 0.000 1.070 254 A CA -0.162 51.891 52.037 0.028 0.000 0.770 254 A CB -0.190 18.830 19.000 0.033 0.000 1.008 254 A HN 0.402 nan 8.150 nan 0.000 0.497 255 T N 3.832 118.392 114.554 0.010 0.000 2.737 255 T HA 0.159 4.499 4.350 -0.016 0.000 0.296 255 T C 0.407 175.091 174.700 -0.026 0.000 0.922 255 T CA -0.237 61.858 62.100 -0.008 0.000 1.079 255 T CB 0.241 69.104 68.868 -0.010 0.000 0.892 255 T HN 0.533 nan 8.240 nan 0.000 0.514 256 K N 3.489 123.868 120.400 -0.034 0.000 2.412 256 K HA 0.153 4.464 4.320 -0.016 0.000 0.281 256 K C 0.371 176.895 176.600 -0.127 0.000 1.027 256 K CA 0.092 56.344 56.287 -0.057 0.000 0.989 256 K CB 0.453 32.930 32.500 -0.039 0.000 0.935 256 K HN 0.599 nan 8.250 nan 0.000 0.475 257 L N 2.184 123.264 121.223 -0.238 0.000 2.817 257 L HA 0.236 4.566 4.340 -0.016 0.000 0.248 257 L C 0.993 177.487 176.870 -0.626 0.000 1.133 257 L CA 0.078 54.636 54.840 -0.470 0.000 0.935 257 L CB 0.667 42.299 42.059 -0.712 0.000 1.266 257 L HN 0.959 nan 8.230 nan 0.000 0.535 258 G N -0.430 108.150 108.800 -0.366 0.000 2.302 258 G HA2 -0.098 3.853 3.960 -0.016 0.000 0.276 258 G HA3 -0.098 3.853 3.960 -0.016 0.000 0.276 258 G C -1.726 173.249 174.900 0.126 0.000 1.316 258 G CA -0.909 44.097 45.100 -0.156 0.000 0.988 258 G HN -0.028 nan 8.290 nan 0.000 0.479 259 D N 0.897 121.514 120.400 0.361 0.000 2.450 259 D HA 0.263 4.893 4.640 -0.016 0.000 0.247 259 D C 1.403 177.922 176.300 0.365 0.000 1.162 259 D CA 0.688 54.902 54.000 0.357 0.000 0.879 259 D CB 1.540 42.603 40.800 0.439 0.000 1.163 259 D HN 0.280 nan 8.370 nan 0.000 0.472 260 S N 1.829 117.656 115.700 0.211 0.000 2.392 260 S HA -0.234 4.226 4.470 -0.016 0.000 0.232 260 S C 1.461 176.124 174.600 0.106 0.000 1.041 260 S CA 0.812 59.102 58.200 0.150 0.000 1.026 260 S CB -0.330 62.926 63.200 0.094 0.000 0.845 260 S HN 0.569 nan 8.310 nan 0.000 0.465 261 F N 0.563 120.460 119.950 -0.089 0.000 2.192 261 F HA -0.203 4.315 4.527 -0.015 0.000 0.301 261 F C 1.625 177.223 175.800 -0.336 0.000 1.079 261 F CA 1.447 59.284 58.000 -0.272 0.000 1.303 261 F CB -0.112 38.619 39.000 -0.449 0.000 1.024 261 F HN 0.233 nan 8.300 nan 0.000 0.494 262 Y N -2.861 117.437 120.300 -0.004 0.000 2.524 262 Y HA 0.106 4.646 4.550 -0.016 0.000 0.270 262 Y C 0.775 176.392 175.900 -0.470 0.000 1.094 262 Y CA 0.583 58.506 58.100 -0.295 0.000 1.276 262 Y CB -0.276 37.977 38.460 -0.344 0.000 1.130 262 Y HN 0.054 nan 8.280 nan 0.000 0.536 263 Y N -1.375 118.990 120.300 0.108 0.000 2.610 263 Y HA 0.442 4.983 4.550 -0.015 0.000 0.254 263 Y C 1.614 177.524 175.900 0.017 0.000 1.110 263 Y CA -0.322 57.808 58.100 0.050 0.000 1.238 263 Y CB 0.409 38.905 38.460 0.060 0.000 1.322 263 Y HN 0.082 nan 8.280 nan 0.000 0.547 264 G N 1.719 110.600 108.800 0.134 0.000 2.614 264 G HA2 -0.379 3.571 3.960 -0.016 0.000 0.303 264 G HA3 -0.379 3.571 3.960 -0.016 0.000 0.303 264 G C 1.145 176.102 174.900 0.096 0.000 1.270 264 G CA 0.695 45.842 45.100 0.079 0.000 0.988 264 G HN 0.274 nan 8.290 nan 0.000 0.551 265 K N 2.402 122.842 120.400 0.066 0.000 2.439 265 K HA 0.284 4.595 4.320 -0.016 0.000 0.197 265 K C 1.504 178.134 176.600 0.051 0.000 1.041 265 K CA 1.377 57.695 56.287 0.051 0.000 0.970 265 K CB -0.234 32.288 32.500 0.036 0.000 0.773 265 K HN 1.935 nan 8.250 nan 0.000 0.479 266 G N 1.369 110.216 108.800 0.080 0.000 2.416 266 G HA2 -0.212 3.739 3.960 -0.016 0.000 0.203 266 G HA3 -0.212 3.739 3.960 -0.016 0.000 0.203 266 G C -1.343 173.596 174.900 0.066 0.000 1.227 266 G CA -0.557 44.585 45.100 0.070 0.000 1.041 266 G HN 0.144 nan 8.290 nan 0.000 0.546 267 L N 1.699 122.946 121.223 0.040 0.000 2.319 267 L HA 0.664 4.995 4.340 -0.016 0.000 0.280 267 L C 1.227 178.119 176.870 0.036 0.000 1.099 267 L CA -0.450 54.415 54.840 0.041 0.000 0.828 267 L CB 0.370 42.445 42.059 0.028 0.000 1.150 267 L HN 0.868 nan 8.230 nan 0.000 0.442 268 I N 2.092 122.688 120.570 0.043 0.000 2.813 268 I HA 0.236 4.396 4.170 -0.016 0.000 0.287 268 I C -0.066 176.077 176.117 0.043 0.000 1.196 268 I CA 0.171 61.500 61.300 0.049 0.000 1.421 268 I CB 0.310 38.347 38.000 0.063 0.000 1.365 268 I HN 0.761 nan 8.210 nan 0.000 0.591 269 N N 5.227 123.955 118.700 0.047 0.000 2.609 269 N HA 0.147 4.877 4.740 -0.016 0.000 0.268 269 N C -0.054 175.488 175.510 0.053 0.000 1.106 269 N CA -0.582 52.494 53.050 0.042 0.000 0.823 269 N CB 1.734 40.242 38.487 0.035 0.000 1.263 269 N HN 0.681 nan 8.380 nan 0.000 0.533 270 V N 3.163 123.107 119.914 0.051 0.000 2.427 270 V HA -0.116 3.994 4.120 -0.016 0.000 0.248 270 V C 2.094 178.223 176.094 0.059 0.000 1.051 270 V CA 2.355 64.691 62.300 0.059 0.000 1.048 270 V CB -0.311 31.544 31.823 0.053 0.000 0.666 270 V HN 0.790 nan 8.190 nan 0.000 0.456 271 E N 0.007 120.233 120.200 0.043 0.000 2.065 271 E HA -0.277 4.063 4.350 -0.016 0.000 0.201 271 E C 2.137 178.778 176.600 0.068 0.000 1.016 271 E CA 1.932 58.361 56.400 0.048 0.000 0.818 271 E CB -0.389 29.331 29.700 0.033 0.000 0.749 271 E HN 0.665 nan 8.360 nan 0.000 0.453 272 A N 0.923 123.782 122.820 0.064 0.000 1.898 272 A HA -0.016 4.295 4.320 -0.016 0.000 0.216 272 A C 2.375 180.020 177.584 0.102 0.000 1.181 272 A CA 1.667 53.747 52.037 0.072 0.000 0.620 272 A CB -0.692 18.340 19.000 0.052 0.000 0.819 272 A HN 0.431 nan 8.150 nan 0.000 0.442 273 A N -0.468 122.418 122.820 0.111 0.000 2.019 273 A HA 0.321 4.632 4.320 -0.016 0.000 0.219 273 A C 1.596 179.338 177.584 0.263 0.000 1.164 273 A CA 1.360 53.495 52.037 0.163 0.000 0.644 273 A CB -0.612 18.478 19.000 0.150 0.000 0.805 273 A HN 1.136 nan 8.150 nan 0.000 0.449 274 A N -0.204 122.735 122.820 0.198 0.000 3.095 274 A HA 0.553 4.863 4.320 -0.016 0.000 0.301 274 A C 0.044 177.848 177.584 0.367 0.000 1.432 274 A CA -0.301 51.860 52.037 0.208 0.000 1.140 274 A CB -0.288 18.746 19.000 0.056 0.000 1.174 274 A HN 0.587 nan 8.150 nan 0.000 0.546 275 Q N 0.000 120.049 119.800 0.415 0.000 2.315 275 Q HA 0.000 4.330 4.340 -0.016 0.000 0.214 275 Q CA 0.000 56.005 55.803 0.336 0.000 1.022 275 Q CB 0.000 28.861 28.738 0.204 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481