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 1oyq_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.110 176.117 -0.012 0.000 1.063 16 I CA 0.000 61.297 61.300 -0.006 0.000 1.566 16 I CB 0.000 37.962 38.000 -0.063 0.000 1.214 17 V N 4.060 123.979 119.914 0.008 0.000 2.427 17 V HA 0.674 4.832 4.120 0.063 0.000 0.286 17 V C 1.110 177.209 176.094 0.007 0.000 1.034 17 V CA 0.494 62.796 62.300 0.003 0.000 0.893 17 V CB 1.314 33.144 31.823 0.012 0.000 0.982 17 V HN 1.140 nan 8.190 nan 0.000 0.452 18 G N 3.601 112.400 108.800 -0.003 0.000 2.160 18 G HA2 -0.149 3.849 3.960 0.063 0.000 0.251 18 G HA3 -0.149 3.849 3.960 0.063 0.000 0.251 18 G C 0.467 175.376 174.900 0.015 0.000 1.008 18 G CA 0.265 45.362 45.100 -0.005 0.000 0.724 18 G HN 1.289 nan 8.290 nan 0.000 0.514 19 G N -0.778 108.029 108.800 0.011 0.000 2.736 19 G HA2 0.881 4.878 3.960 0.063 0.000 0.229 19 G HA3 0.881 4.878 3.960 0.063 0.000 0.229 19 G C -0.364 174.587 174.900 0.084 0.000 1.380 19 G CA -0.436 44.672 45.100 0.013 0.000 1.040 19 G HN 1.312 nan 8.290 nan 0.000 0.568 20 Y N -3.157 117.124 120.300 -0.031 0.000 2.581 20 Y HA 0.669 5.258 4.550 0.065 0.000 0.345 20 Y C -0.148 175.727 175.900 -0.042 0.000 1.036 20 Y CA -1.378 56.703 58.100 -0.031 0.000 1.042 20 Y CB 0.630 39.074 38.460 -0.026 0.000 1.289 20 Y HN 0.415 nan 8.280 nan 0.000 0.471 21 T N 1.812 116.432 114.554 0.110 0.000 2.817 21 T HA 0.051 4.439 4.350 0.063 0.000 0.295 21 T C 0.866 175.605 174.700 0.065 0.000 0.958 21 T CA -0.167 61.945 62.100 0.020 0.000 1.157 21 T CB 0.226 69.124 68.868 0.050 0.000 0.898 21 T HN 0.927 nan 8.240 nan 0.000 0.536 22 c N 2.692 121.233 118.600 -0.099 0.000 2.432 22 c HA 0.326 4.934 4.570 0.063 0.000 0.277 22 c C 1.691 175.807 174.090 0.043 0.000 1.249 22 c CA 0.518 56.815 56.329 -0.054 0.000 1.725 22 c CB -1.611 40.794 42.510 -0.175 0.000 2.028 22 c HN 1.243 nan 8.230 nan 0.000 0.477 23 G N -0.740 108.065 108.800 0.009 0.000 3.055 23 G HA2 0.435 4.432 3.960 0.063 0.000 0.685 23 G HA3 0.435 4.432 3.960 0.063 0.000 0.685 23 G C -0.471 174.432 174.900 0.004 0.000 1.212 23 G CA -0.479 44.634 45.100 0.023 0.000 0.822 23 G HN 1.062 nan 8.290 nan 0.000 0.610 24 A N 2.537 125.367 122.820 0.016 0.000 2.573 24 A HA 0.433 4.791 4.320 0.063 0.000 0.250 24 A C 1.521 179.110 177.584 0.009 0.000 1.049 24 A CA 1.217 53.267 52.037 0.021 0.000 0.767 24 A CB -0.207 18.811 19.000 0.031 0.000 0.965 24 A HN 2.028 nan 8.150 nan 0.000 0.514 25 N N 1.014 119.717 118.700 0.004 0.000 2.714 25 N HA -0.202 4.576 4.740 0.063 0.000 0.250 25 N C 0.859 176.350 175.510 -0.032 0.000 1.117 25 N CA 1.559 54.603 53.050 -0.011 0.000 0.719 25 N CB -1.790 36.702 38.487 0.008 0.000 1.081 25 N HN 1.081 nan 8.380 nan 0.000 0.557 26 T N -3.977 110.549 114.554 -0.046 0.000 3.100 26 T HA 0.217 4.605 4.350 0.063 0.000 0.253 26 T C 0.835 175.480 174.700 -0.091 0.000 1.118 26 T CA 0.382 62.458 62.100 -0.039 0.000 1.058 26 T CB 0.432 69.293 68.868 -0.011 0.000 0.953 26 T HN 0.045 nan 8.240 nan 0.000 0.515 27 V N 3.526 123.323 119.914 -0.194 0.000 2.320 27 V HA 0.295 4.453 4.120 0.063 0.000 0.257 27 V C -1.572 174.226 176.094 -0.494 0.000 0.996 27 V CA -1.689 60.347 62.300 -0.440 0.000 0.928 27 V CB 1.115 32.654 31.823 -0.473 0.000 1.169 27 V HN 0.157 nan 8.190 nan 0.000 0.475 28 P HA -0.164 nan 4.420 nan 0.000 0.221 28 P C 1.054 178.298 177.300 -0.094 0.000 1.145 28 P CA 1.377 64.398 63.100 -0.131 0.000 0.795 28 P CB 0.082 31.780 31.700 -0.002 0.000 0.775 29 Y N -1.274 119.051 120.300 0.042 0.000 2.511 29 Y HA 0.376 4.969 4.550 0.071 0.000 0.279 29 Y C 1.204 177.141 175.900 0.062 0.000 1.157 29 Y CA -1.114 57.017 58.100 0.051 0.000 1.300 29 Y CB -1.371 37.115 38.460 0.044 0.000 1.052 29 Y HN -0.130 nan 8.280 nan 0.000 0.529 30 Q N 2.005 121.659 119.800 -0.243 0.000 2.313 30 Q HA 0.427 4.805 4.340 0.063 0.000 0.266 30 Q C -1.165 174.913 176.000 0.129 0.000 0.989 30 Q CA -0.126 55.646 55.803 -0.051 0.000 0.890 30 Q CB 1.037 29.645 28.738 -0.218 0.000 1.200 30 Q HN 0.245 nan 8.270 nan 0.000 0.396 31 V N 3.231 123.263 119.914 0.196 0.000 2.769 31 V HA 0.584 4.741 4.120 0.063 0.000 0.312 31 V C -0.708 175.533 176.094 0.245 0.000 1.061 31 V CA -0.765 61.644 62.300 0.182 0.000 0.931 31 V CB 2.206 34.091 31.823 0.104 0.000 1.010 31 V HN 0.824 nan 8.190 nan 0.000 0.433 32 S N 4.021 119.769 115.700 0.081 0.000 2.449 32 S HA 0.667 5.175 4.470 0.063 0.000 0.310 32 S C -0.897 173.563 174.600 -0.234 0.000 1.096 32 S CA -0.609 57.565 58.200 -0.043 0.000 1.095 32 S CB 0.518 63.474 63.200 -0.408 0.000 1.007 32 S HN 0.542 nan 8.310 nan 0.000 0.474 33 L N 5.519 126.468 121.223 -0.457 0.000 2.265 33 L HA 0.519 4.897 4.340 0.063 0.000 0.288 33 L C 0.650 176.982 176.870 -0.897 0.000 1.058 33 L CA -0.588 53.816 54.840 -0.728 0.000 0.809 33 L CB 0.837 42.248 42.059 -1.079 0.000 1.179 33 L HN 0.664 nan 8.230 nan 0.000 0.429 38 G N 0.573 109.269 108.800 -0.174 0.000 2.176 38 G HA2 -0.054 3.944 3.960 0.063 0.000 0.232 38 G HA3 -0.054 3.944 3.960 0.063 0.000 0.232 38 G C -0.185 174.796 174.900 0.135 0.000 0.986 38 G CA 0.652 45.754 45.100 0.003 0.000 0.643 38 G HN 2.124 nan 8.290 nan 0.000 0.522 39 Y N -2.846 117.426 120.300 -0.047 0.000 2.717 39 Y HA 0.652 5.234 4.550 0.054 0.000 0.345 39 Y C -0.623 175.269 175.900 -0.013 0.000 1.187 39 Y CA -1.420 56.652 58.100 -0.047 0.000 1.128 39 Y CB 0.047 38.478 38.460 -0.047 0.000 1.360 39 Y HN 0.509 nan 8.280 nan 0.000 0.467 40 H N 2.552 121.553 119.070 -0.114 0.000 2.767 40 H HA 0.406 5.013 4.556 0.085 0.000 0.316 40 H C -0.066 175.239 175.328 -0.038 0.000 1.059 40 H CA 0.185 56.094 56.048 -0.232 0.000 1.461 40 H CB 0.622 30.221 29.762 -0.272 0.000 1.475 40 H HN 0.657 nan 8.280 nan 0.000 0.531 41 F N 0.979 120.505 119.950 -0.706 0.000 2.834 41 F HA 0.448 5.013 4.527 0.064 0.000 0.332 41 F C -0.427 175.107 175.800 -0.443 0.000 1.056 41 F CA -0.651 57.103 58.000 -0.410 0.000 1.178 41 F CB 0.120 38.959 39.000 -0.267 0.000 1.037 41 F HN 0.453 nan 8.300 nan 0.000 0.580 42 c N 0.528 118.454 118.600 -1.124 0.000 3.312 42 c HA 0.764 5.372 4.570 0.063 0.000 0.332 42 c C 0.597 174.444 174.090 -0.406 0.000 1.340 42 c CA -0.562 55.423 56.329 -0.572 0.000 1.265 42 c CB 1.170 43.439 42.510 -0.401 0.000 1.563 42 c HN 0.689 nan 8.230 nan 0.000 0.471 43 G N -0.209 108.572 108.800 -0.031 0.000 2.613 43 G HA2 0.840 4.838 3.960 0.063 0.000 0.303 43 G HA3 0.840 4.838 3.960 0.063 0.000 0.303 43 G C -0.328 174.596 174.900 0.040 0.000 1.312 43 G CA 0.145 45.330 45.100 0.142 0.000 1.036 43 G HN 1.454 nan 8.290 nan 0.000 0.513 44 G N -1.874 106.987 108.800 0.101 0.000 2.559 44 G HA2 0.524 4.522 3.960 0.063 0.000 0.291 44 G HA3 0.524 4.522 3.960 0.063 0.000 0.291 44 G C -1.405 173.581 174.900 0.143 0.000 1.424 44 G CA -0.299 44.853 45.100 0.086 0.000 0.786 44 G HN 0.881 nan 8.290 nan 0.000 0.485 45 S N -0.613 115.178 115.700 0.151 0.000 2.532 45 S HA 0.531 5.039 4.470 0.063 0.000 0.299 45 S C -0.833 173.873 174.600 0.177 0.000 1.105 45 S CA -0.501 57.824 58.200 0.207 0.000 1.018 45 S CB 1.736 65.045 63.200 0.182 0.000 1.021 45 S HN 0.753 nan 8.310 nan 0.000 0.483 46 L N 4.889 126.233 121.223 0.202 0.000 2.313 46 L HA 0.454 4.831 4.340 0.063 0.000 0.282 46 L C 0.628 177.589 176.870 0.151 0.000 1.092 46 L CA 0.184 55.124 54.840 0.167 0.000 0.831 46 L CB 0.148 42.301 42.059 0.158 0.000 1.159 46 L HN 0.824 nan 8.230 nan 0.000 0.442 47 I N 1.022 121.678 120.570 0.143 0.000 3.854 47 I HA 0.413 4.621 4.170 0.063 0.000 0.312 47 I C -0.113 176.067 176.117 0.105 0.000 1.273 47 I CA -0.149 61.214 61.300 0.105 0.000 1.298 47 I CB -0.052 37.998 38.000 0.084 0.000 1.071 47 I HN 0.691 nan 8.210 nan 0.000 0.428 48 N N -0.276 118.512 118.700 0.146 0.000 3.179 48 N HA 0.097 4.875 4.740 0.063 0.000 0.250 48 N C 0.407 176.001 175.510 0.140 0.000 1.507 48 N CA -0.086 53.047 53.050 0.138 0.000 0.883 48 N CB 0.650 39.227 38.487 0.150 0.000 1.435 48 N HN -0.089 nan 8.380 nan 0.000 0.532 49 S N -1.535 114.232 115.700 0.111 0.000 2.469 49 S HA -0.171 4.337 4.470 0.063 0.000 0.238 49 S C 0.923 175.555 174.600 0.052 0.000 0.998 49 S CA 1.339 59.585 58.200 0.076 0.000 0.957 49 S CB -0.384 62.849 63.200 0.056 0.000 0.764 49 S HN 0.661 nan 8.310 nan 0.000 0.514 50 Q N -1.184 118.662 119.800 0.077 0.000 2.164 50 Q HA 0.300 4.678 4.340 0.063 0.000 0.226 50 Q C -1.397 174.443 176.000 -0.267 0.000 0.813 50 Q CA -0.361 55.386 55.803 -0.093 0.000 0.978 50 Q CB 0.734 29.383 28.738 -0.148 0.000 1.149 50 Q HN 0.648 nan 8.270 nan 0.000 0.489 51 W N -0.110 121.197 121.300 0.012 0.000 2.883 51 W HA 0.564 5.262 4.660 0.062 0.000 0.335 51 W C -0.884 175.649 176.519 0.024 0.000 1.083 51 W CA -0.636 56.715 57.345 0.010 0.000 1.233 51 W CB 1.485 30.942 29.460 -0.005 0.000 1.412 51 W HN -0.341 nan 8.180 nan 0.000 0.490 52 V N 3.471 123.547 119.914 0.270 0.000 2.680 52 V HA 0.575 4.732 4.120 0.063 0.000 0.309 52 V C -0.865 175.348 176.094 0.198 0.000 1.052 52 V CA -1.199 61.212 62.300 0.184 0.000 0.908 52 V CB 1.887 33.772 31.823 0.103 0.000 1.001 52 V HN 0.321 nan 8.190 nan 0.000 0.431 53 V N 3.776 123.784 119.914 0.156 0.000 2.459 53 V HA 0.863 5.021 4.120 0.063 0.000 0.295 53 V C -0.076 176.080 176.094 0.102 0.000 1.029 53 V CA 0.500 62.885 62.300 0.140 0.000 0.874 53 V CB 1.833 33.733 31.823 0.127 0.000 0.985 53 V HN 1.047 nan 8.190 nan 0.000 0.438 54 S N 4.518 120.266 115.700 0.080 0.000 2.998 54 S HA 0.898 5.406 4.470 0.063 0.000 0.321 54 S C -0.520 174.075 174.600 -0.008 0.000 1.171 54 S CA -0.015 58.203 58.200 0.030 0.000 0.882 54 S CB 1.652 64.855 63.200 0.005 0.000 1.301 54 S HN 1.508 nan 8.310 nan 0.000 0.629 55 A N 0.523 123.297 122.820 -0.077 0.000 2.306 55 A HA 0.766 5.124 4.320 0.063 0.000 0.314 55 A C 1.104 178.571 177.584 -0.194 0.000 1.164 55 A CA 0.104 52.058 52.037 -0.139 0.000 0.822 55 A CB 0.595 19.470 19.000 -0.208 0.000 1.130 55 A HN 1.322 nan 8.150 nan 0.000 0.496 56 A N 1.147 123.803 122.820 -0.273 0.000 1.978 56 A HA -0.181 4.176 4.320 0.063 0.000 0.220 56 A C 1.751 179.114 177.584 -0.369 0.000 1.170 56 A CA 1.853 53.622 52.037 -0.447 0.000 0.636 56 A CB -1.024 17.352 19.000 -1.040 0.000 0.810 56 A HN 1.105 nan 8.150 nan 0.000 0.448 57 H N -2.175 116.717 119.070 -0.297 0.000 2.561 57 H HA -0.009 4.584 4.556 0.062 0.000 0.278 57 H C 1.323 176.691 175.328 0.067 0.000 1.014 57 H CA 1.210 57.243 56.048 -0.026 0.000 1.211 57 H CB -0.552 29.269 29.762 0.099 0.000 1.365 57 H HN 0.409 nan 8.280 nan 0.000 0.594 58 c N 0.765 119.253 118.600 -0.187 0.000 2.696 58 c HA 0.073 4.681 4.570 0.063 0.000 0.264 58 c C 0.865 175.014 174.090 0.099 0.000 1.288 58 c CA -0.650 55.668 56.329 -0.020 0.000 1.717 58 c CB -1.927 40.542 42.510 -0.068 0.000 1.893 58 c HN 0.569 nan 8.230 nan 0.000 0.577 59 Y N 3.357 123.651 120.300 -0.011 0.000 2.811 59 Y HA 0.242 4.831 4.550 0.065 0.000 0.334 59 Y C 0.365 176.242 175.900 -0.037 0.000 1.247 59 Y CA 1.023 59.123 58.100 -0.001 0.000 1.526 59 Y CB 0.086 38.539 38.460 -0.012 0.000 1.284 59 Y HN 0.349 nan 8.280 nan 0.000 0.586 60 K N 3.610 123.267 120.400 -1.238 0.000 2.610 60 K HA 0.416 4.774 4.320 0.063 0.000 0.278 60 K C -1.451 174.632 176.600 -0.862 0.000 0.964 60 K CA -0.487 55.253 56.287 -0.913 0.000 0.859 60 K CB 1.047 33.133 32.500 -0.690 0.000 1.434 60 K HN 0.685 nan 8.250 nan 0.000 0.410 61 S N 0.341 115.741 115.700 -0.499 0.000 2.652 61 S HA 0.610 5.118 4.470 0.063 0.000 0.270 61 S C 0.718 175.193 174.600 -0.208 0.000 1.243 61 S CA 0.264 58.304 58.200 -0.267 0.000 0.999 61 S CB 1.113 64.249 63.200 -0.106 0.000 0.973 61 S HN 1.445 nan 8.310 nan 0.000 0.544 62 G N 0.666 109.388 108.800 -0.130 0.000 2.289 62 G HA2 -0.190 3.808 3.960 0.063 0.000 0.280 62 G HA3 -0.190 3.808 3.960 0.063 0.000 0.280 62 G C -0.290 174.547 174.900 -0.106 0.000 1.089 62 G CA -0.045 44.991 45.100 -0.106 0.000 0.939 62 G HN 0.791 nan 8.290 nan 0.000 0.499 63 I N 0.144 120.665 120.570 -0.082 0.000 2.331 63 I HA 0.332 4.539 4.170 0.063 0.000 0.292 63 I C 0.560 176.640 176.117 -0.062 0.000 0.998 63 I CA -0.390 60.890 61.300 -0.032 0.000 1.267 63 I CB 1.682 39.685 38.000 0.004 0.000 1.386 63 I HN 0.320 nan 8.210 nan 0.000 0.476 64 Q N 6.067 125.811 119.800 -0.093 0.000 2.333 64 Q HA 0.439 4.817 4.340 0.063 0.000 0.265 64 Q C -1.514 174.385 176.000 -0.169 0.000 0.989 64 Q CA -0.689 55.036 55.803 -0.130 0.000 0.842 64 Q CB 2.019 30.649 28.738 -0.179 0.000 1.262 64 Q HN 0.482 nan 8.270 nan 0.000 0.451 65 V N 5.155 124.997 119.914 -0.119 0.000 2.432 65 V HA 0.370 4.528 4.120 0.063 0.000 0.275 65 V C -0.064 175.977 176.094 -0.088 0.000 1.043 65 V CA -0.279 61.956 62.300 -0.108 0.000 0.925 65 V CB 1.100 32.890 31.823 -0.055 0.000 0.985 65 V HN 0.724 nan 8.190 nan 0.000 0.466 66 R N 5.435 125.859 120.500 -0.125 0.000 2.275 66 R HA 0.541 4.919 4.340 0.063 0.000 0.326 66 R C -1.036 175.292 176.300 0.046 0.000 0.973 66 R CA -0.682 55.384 56.100 -0.057 0.000 0.854 66 R CB 1.144 31.263 30.300 -0.303 0.000 1.156 66 R HN 0.453 nan 8.270 nan 0.000 0.487 70 E N 0.308 120.607 120.200 0.165 0.000 2.313 70 E HA 0.411 4.799 4.350 0.063 0.000 0.272 70 E C 0.053 176.839 176.600 0.310 0.000 1.038 70 E CA -0.262 56.250 56.400 0.187 0.000 0.863 70 E CB 2.632 32.370 29.700 0.063 0.000 1.060 70 E HN 0.204 nan 8.360 nan 0.000 0.402 71 D N 0.687 121.236 120.400 0.249 0.000 3.163 71 D HA -0.062 4.615 4.640 0.063 0.000 0.228 71 D C -0.159 176.336 176.300 0.324 0.000 1.521 71 D CA -0.049 54.119 54.000 0.279 0.000 1.334 71 D CB 0.275 41.157 40.800 0.138 0.000 1.126 71 D HN 0.238 nan 8.370 nan 0.000 0.304 72 N N 1.191 119.990 118.700 0.165 0.000 2.406 72 N HA 0.098 4.876 4.740 0.063 0.000 0.251 72 N C 1.146 176.663 175.510 0.013 0.000 1.069 72 N CA -0.119 52.998 53.050 0.112 0.000 0.947 72 N CB 0.664 39.195 38.487 0.073 0.000 1.111 72 N HN 0.447 nan 8.380 nan 0.000 0.497 73 I N 0.307 120.805 120.570 -0.121 0.000 3.291 73 I HA 0.068 4.276 4.170 0.063 0.000 0.279 73 I C 0.441 176.468 176.117 -0.149 0.000 1.294 73 I CA 0.506 61.632 61.300 -0.291 0.000 1.428 73 I CB -0.043 37.538 38.000 -0.700 0.000 1.070 73 I HN 0.220 nan 8.210 nan 0.000 0.478 74 N N 0.906 119.567 118.700 -0.064 0.000 2.236 74 N HA 0.241 5.019 4.740 0.063 0.000 0.196 74 N C -0.186 175.329 175.510 0.007 0.000 1.114 74 N CA 0.303 53.339 53.050 -0.024 0.000 0.859 74 N CB 1.806 40.289 38.487 -0.008 0.000 0.982 74 N HN 0.190 nan 8.380 nan 0.000 0.493 75 V N 1.199 121.124 119.914 0.018 0.000 2.709 75 V HA 0.310 4.467 4.120 0.063 0.000 0.308 75 V C -0.070 176.047 176.094 0.039 0.000 1.062 75 V CA -0.846 61.471 62.300 0.029 0.000 0.901 75 V CB 2.893 34.731 31.823 0.026 0.000 1.003 75 V HN -0.290 nan 8.190 nan 0.000 0.425 76 V N 4.280 124.215 119.914 0.035 0.000 2.405 76 V HA 0.231 4.389 4.120 0.063 0.000 0.264 76 V C 0.876 176.970 176.094 0.000 0.000 1.048 76 V CA 0.187 62.497 62.300 0.017 0.000 0.966 76 V CB 0.673 32.488 31.823 -0.014 0.000 1.015 76 V HN 1.043 nan 8.190 nan 0.000 0.477 77 E N 3.552 123.754 120.200 0.003 0.000 2.489 77 E HA 0.436 4.823 4.350 0.063 0.000 0.204 77 E C 0.902 177.496 176.600 -0.010 0.000 1.006 77 E CA 0.403 56.805 56.400 0.003 0.000 0.936 77 E CB 0.959 30.671 29.700 0.020 0.000 1.002 77 E HN 0.910 nan 8.360 nan 0.000 0.488 78 G N 1.565 110.349 108.800 -0.028 0.000 2.617 78 G HA2 -0.163 3.834 3.960 0.063 0.000 0.686 78 G HA3 -0.163 3.834 3.960 0.063 0.000 0.686 78 G C -0.072 174.812 174.900 -0.028 0.000 1.214 78 G CA -0.426 44.651 45.100 -0.038 0.000 0.796 78 G HN 0.063 nan 8.290 nan 0.000 0.654 79 N N -1.508 117.170 118.700 -0.038 0.000 2.980 79 N HA -0.140 4.638 4.740 0.063 0.000 0.213 79 N C 0.424 175.921 175.510 -0.021 0.000 0.892 79 N CA 1.997 55.035 53.050 -0.020 0.000 1.025 79 N CB -0.863 37.627 38.487 0.003 0.000 1.030 79 N HN 0.921 nan 8.380 nan 0.000 0.585 80 E N 1.256 121.422 120.200 -0.055 0.000 2.366 80 E HA 0.369 4.757 4.350 0.063 0.000 0.266 80 E C 0.059 176.581 176.600 -0.130 0.000 1.051 80 E CA 0.374 56.742 56.400 -0.054 0.000 0.884 80 E CB 0.705 30.331 29.700 -0.123 0.000 1.006 80 E HN 0.116 nan 8.360 nan 0.000 0.417 81 Q N 1.805 121.604 119.800 -0.001 0.000 2.274 81 Q HA 0.346 4.724 4.340 0.063 0.000 0.268 81 Q C -1.339 174.813 176.000 0.253 0.000 1.015 81 Q CA -0.616 55.190 55.803 0.006 0.000 0.775 81 Q CB 1.255 30.009 28.738 0.028 0.000 1.256 81 Q HN 0.373 nan 8.270 nan 0.000 0.442 82 F N 3.577 123.505 119.950 -0.037 0.000 2.388 82 F HA 0.538 5.094 4.527 0.048 0.000 0.358 82 F C 0.036 175.809 175.800 -0.045 0.000 1.122 82 F CA -1.186 56.786 58.000 -0.047 0.000 1.056 82 F CB 0.580 39.550 39.000 -0.049 0.000 1.155 82 F HN 0.339 nan 8.300 nan 0.000 0.461 83 I N 2.000 122.645 120.570 0.125 0.000 2.498 83 I HA 0.281 4.488 4.170 0.063 0.000 0.290 83 I C 0.004 176.118 176.117 -0.005 0.000 1.032 83 I CA -0.607 60.718 61.300 0.042 0.000 1.073 83 I CB 2.152 40.160 38.000 0.013 0.000 1.251 83 I HN 0.310 nan 8.210 nan 0.000 0.426 84 S N 3.614 119.304 115.700 -0.017 0.000 2.576 84 S HA 0.473 4.981 4.470 0.063 0.000 0.276 84 S C 0.272 174.837 174.600 -0.059 0.000 1.339 84 S CA -0.662 57.514 58.200 -0.040 0.000 1.039 84 S CB 1.259 64.439 63.200 -0.034 0.000 0.902 84 S HN 0.688 nan 8.310 nan 0.000 0.516 85 A N 1.897 124.679 122.820 -0.063 0.000 2.366 85 A HA 0.412 4.770 4.320 0.063 0.000 0.272 85 A C 1.226 178.765 177.584 -0.074 0.000 1.135 85 A CA -0.405 51.587 52.037 -0.076 0.000 0.804 85 A CB 0.121 19.090 19.000 -0.053 0.000 1.064 85 A HN 0.887 nan 8.150 nan 0.000 0.499 86 S N 1.553 117.189 115.700 -0.107 0.000 2.458 86 S HA 0.129 4.636 4.470 0.063 0.000 0.223 86 S C 0.522 175.086 174.600 -0.060 0.000 1.019 86 S CA 0.725 58.873 58.200 -0.088 0.000 0.937 86 S CB -0.309 62.821 63.200 -0.117 0.000 0.788 86 S HN 0.925 nan 8.310 nan 0.000 0.511 87 K N -0.109 120.250 120.400 -0.069 0.000 2.578 87 K HA 0.537 4.894 4.320 0.063 0.000 0.269 87 K C -1.876 174.752 176.600 0.046 0.000 0.941 87 K CA -0.640 55.649 56.287 0.003 0.000 0.847 87 K CB 1.359 33.863 32.500 0.008 0.000 1.397 87 K HN -0.059 nan 8.250 nan 0.000 0.422 88 S N 2.380 118.167 115.700 0.145 0.000 2.478 88 S HA 0.522 5.029 4.470 0.063 0.000 0.312 88 S C -0.399 174.327 174.600 0.209 0.000 1.094 88 S CA -0.811 57.520 58.200 0.218 0.000 1.081 88 S CB 0.574 63.985 63.200 0.351 0.000 1.007 88 S HN 0.492 nan 8.310 nan 0.000 0.475 89 I N 3.152 123.854 120.570 0.221 0.000 2.428 89 I HA 0.276 4.483 4.170 0.063 0.000 0.279 89 I C -0.481 175.780 176.117 0.241 0.000 1.040 89 I CA -0.704 60.720 61.300 0.206 0.000 1.171 89 I CB 1.116 39.251 38.000 0.225 0.000 1.312 89 I HN 0.255 nan 8.210 nan 0.000 0.470 90 V N 5.319 125.304 119.914 0.118 0.000 2.614 90 V HA 0.015 4.173 4.120 0.063 0.000 0.291 90 V C 0.829 177.016 176.094 0.156 0.000 1.049 90 V CA -0.300 62.046 62.300 0.077 0.000 1.038 90 V CB 0.745 32.520 31.823 -0.080 0.000 0.980 90 V HN 0.588 nan 8.190 nan 0.000 0.481 91 H N 7.268 126.336 119.070 -0.004 0.000 3.125 91 H HA 0.004 4.597 4.556 0.062 0.000 0.310 91 H C -1.669 173.641 175.328 -0.029 0.000 0.980 91 H CA -0.944 54.984 56.048 -0.201 0.000 1.422 91 H CB 1.423 30.880 29.762 -0.509 0.000 1.432 91 H HN 0.424 nan 8.280 nan 0.000 0.577 92 P HA -0.099 nan 4.420 nan 0.000 0.218 92 P C 0.690 178.040 177.300 0.084 0.000 1.146 92 P CA 1.259 64.346 63.100 -0.022 0.000 0.813 92 P CB 0.379 32.039 31.700 -0.067 0.000 0.778 93 S N -2.657 113.197 115.700 0.256 0.000 2.582 93 S HA 0.088 4.596 4.470 0.063 0.000 0.234 93 S C 0.171 174.874 174.600 0.172 0.000 0.961 93 S CA -0.536 57.793 58.200 0.215 0.000 0.953 93 S CB -0.823 62.500 63.200 0.204 0.000 0.800 93 S HN 0.127 nan 8.310 nan 0.000 0.471 94 Y N 3.807 124.154 120.300 0.079 0.000 2.620 94 Y HA 0.262 4.851 4.550 0.064 0.000 0.330 94 Y C 0.047 175.940 175.900 -0.011 0.000 1.186 94 Y CA -0.557 57.544 58.100 0.001 0.000 1.467 94 Y CB 0.194 38.661 38.460 0.012 0.000 1.262 94 Y HN 0.047 nan 8.280 nan 0.000 0.550 95 N N 3.555 121.867 118.700 -0.646 0.000 2.479 95 N HA 0.090 4.867 4.740 0.063 0.000 0.261 95 N C 0.194 175.173 175.510 -0.884 0.000 0.979 95 N CA 0.199 52.885 53.050 -0.607 0.000 0.930 95 N CB 1.350 39.661 38.487 -0.293 0.000 1.172 95 N HN 0.759 nan 8.380 nan 0.000 0.499 96 S N 2.821 118.006 115.700 -0.858 0.000 2.474 96 S HA -0.080 4.428 4.470 0.063 0.000 0.235 96 S C 1.086 175.506 174.600 -0.300 0.000 0.997 96 S CA 0.833 58.712 58.200 -0.534 0.000 0.949 96 S CB -0.182 62.875 63.200 -0.240 0.000 0.766 96 S HN 0.647 nan 8.310 nan 0.000 0.517 97 N N 1.247 119.776 118.700 -0.284 0.000 2.290 97 N HA -0.001 4.777 4.740 0.063 0.000 0.179 97 N C 1.771 177.120 175.510 -0.268 0.000 1.016 97 N CA 1.412 54.326 53.050 -0.227 0.000 0.871 97 N CB -0.104 38.279 38.487 -0.175 0.000 0.987 97 N HN 0.703 nan 8.380 nan 0.000 0.431 98 T N -1.800 112.589 114.554 -0.275 0.000 3.014 98 T HA 0.253 4.640 4.350 0.063 0.000 0.250 98 T C 0.865 175.373 174.700 -0.322 0.000 1.060 98 T CA -0.164 61.767 62.100 -0.281 0.000 1.040 98 T CB 0.108 68.866 68.868 -0.185 0.000 0.971 98 T HN 0.117 nan 8.240 nan 0.000 0.497 99 L N 0.233 121.290 121.223 -0.275 0.000 4.496 99 L HA -0.170 4.208 4.340 0.063 0.000 0.419 99 L C 0.099 176.989 176.870 0.034 0.000 1.139 99 L CA 0.165 54.942 54.840 -0.105 0.000 0.975 99 L CB -2.275 39.630 42.059 -0.255 0.000 2.099 99 L HN 0.433 nan 8.230 nan 0.000 0.818 100 N N 1.528 120.206 118.700 -0.036 0.000 2.518 100 N HA 0.175 4.952 4.740 0.063 0.000 0.266 100 N C 0.617 176.174 175.510 0.078 0.000 1.196 100 N CA 1.002 54.068 53.050 0.026 0.000 0.947 100 N CB 0.273 38.748 38.487 -0.020 0.000 1.098 100 N HN 0.275 nan 8.380 nan 0.000 0.450 101 N N 0.292 119.032 118.700 0.067 0.000 2.758 101 N HA -0.215 4.563 4.740 0.063 0.000 0.248 101 N C -1.575 173.915 175.510 -0.034 0.000 1.076 101 N CA 0.423 53.424 53.050 -0.082 0.000 0.696 101 N CB -0.952 37.376 38.487 -0.265 0.000 0.979 101 N HN 0.580 nan 8.380 nan 0.000 0.550 102 D N 1.310 121.730 120.400 0.034 0.000 2.551 102 D HA 0.378 5.056 4.640 0.063 0.000 0.223 102 D C -0.444 175.760 176.300 -0.159 0.000 1.144 102 D CA 0.174 54.178 54.000 0.006 0.000 1.025 102 D CB 0.035 40.946 40.800 0.184 0.000 1.085 102 D HN 0.468 nan 8.370 nan 0.000 0.506 103 I N 2.122 122.536 120.570 -0.260 0.000 2.752 103 I HA 0.421 4.628 4.170 0.063 0.000 0.295 103 I C -1.840 174.241 176.117 -0.059 0.000 1.219 103 I CA -0.885 60.290 61.300 -0.209 0.000 1.030 103 I CB 1.778 39.514 38.000 -0.439 0.000 1.259 103 I HN 0.158 nan 8.210 nan 0.000 0.423 104 M N 7.183 126.822 119.600 0.064 0.000 2.433 104 M HA 0.521 5.038 4.480 0.063 0.000 0.290 104 M C -2.343 174.095 176.300 0.230 0.000 1.173 104 M CA -0.684 54.719 55.300 0.172 0.000 0.905 104 M CB 2.012 34.668 32.600 0.094 0.000 1.692 104 M HN 0.461 nan 8.290 nan 0.000 0.462 105 L N 4.948 126.346 121.223 0.293 0.000 2.307 105 L HA 0.640 5.018 4.340 0.063 0.000 0.284 105 L C -0.853 176.219 176.870 0.336 0.000 1.023 105 L CA -0.310 54.715 54.840 0.307 0.000 0.810 105 L CB 1.715 43.916 42.059 0.236 0.000 1.231 105 L HN 0.663 nan 8.230 nan 0.000 0.423 106 I N 3.140 123.889 120.570 0.297 0.000 2.406 106 I HA 0.364 4.572 4.170 0.063 0.000 0.290 106 I C -0.045 176.026 176.117 -0.077 0.000 0.999 106 I CA -0.755 60.618 61.300 0.122 0.000 1.124 106 I CB 1.755 39.792 38.000 0.063 0.000 1.289 106 I HN 0.473 nan 8.210 nan 0.000 0.441 107 K N 7.053 127.208 120.400 -0.409 0.000 2.211 107 K HA 0.539 4.897 4.320 0.063 0.000 0.275 107 K C -0.822 175.489 176.600 -0.481 0.000 1.024 107 K CA -0.584 55.135 56.287 -0.947 0.000 0.887 107 K CB 1.016 32.772 32.500 -1.240 0.000 1.084 107 K HN 0.553 nan 8.250 nan 0.000 0.463 108 L N 4.326 125.293 121.223 -0.427 0.000 2.417 108 L HA 0.143 4.520 4.340 0.063 0.000 0.268 108 L C 1.613 178.360 176.870 -0.206 0.000 1.158 108 L CA -0.097 54.605 54.840 -0.231 0.000 0.819 108 L CB 0.811 42.775 42.059 -0.159 0.000 1.112 108 L HN 0.760 nan 8.230 nan 0.000 0.458 109 K N 0.714 121.036 120.400 -0.130 0.000 2.147 109 K HA -0.045 4.312 4.320 0.063 0.000 0.205 109 K C 0.095 176.645 176.600 -0.084 0.000 1.049 109 K CA 0.822 57.050 56.287 -0.099 0.000 0.936 109 K CB 0.288 32.750 32.500 -0.064 0.000 0.722 109 K HN 0.665 nan 8.250 nan 0.000 0.446 110 S N -0.981 114.674 115.700 -0.075 0.000 2.595 110 S HA 0.553 5.060 4.470 0.063 0.000 0.281 110 S C -1.330 173.238 174.600 -0.054 0.000 1.117 110 S CA -0.951 57.216 58.200 -0.054 0.000 0.873 110 S CB 1.913 65.093 63.200 -0.032 0.000 1.108 110 S HN 0.286 nan 8.310 nan 0.000 0.477 111 A N 1.235 124.033 122.820 -0.036 0.000 2.440 111 A HA 0.676 5.034 4.320 0.063 0.000 0.251 111 A C 0.539 178.119 177.584 -0.007 0.000 1.089 111 A CA -0.173 51.852 52.037 -0.021 0.000 0.779 111 A CB -0.260 18.738 19.000 -0.003 0.000 1.022 111 A HN 1.110 nan 8.150 nan 0.000 0.492 112 A N 1.929 124.752 122.820 0.004 0.000 2.366 112 A HA 0.505 4.862 4.320 0.063 0.000 0.249 112 A C 0.776 178.371 177.584 0.018 0.000 1.084 112 A CA 0.252 52.298 52.037 0.015 0.000 0.794 112 A CB 0.153 19.171 19.000 0.030 0.000 1.034 112 A HN 1.272 nan 8.150 nan 0.000 0.491 113 S N 1.363 117.072 115.700 0.015 0.000 2.399 113 S HA 0.442 4.950 4.470 0.063 0.000 0.301 113 S C -0.224 174.390 174.600 0.022 0.000 1.093 113 S CA -0.505 57.703 58.200 0.014 0.000 1.077 113 S CB -0.920 62.282 63.200 0.005 0.000 0.980 113 S HN 0.468 nan 8.310 nan 0.000 0.494 114 L N 6.772 128.012 121.223 0.028 0.000 2.349 114 L HA 0.497 4.875 4.340 0.063 0.000 0.275 114 L C 0.810 177.697 176.870 0.029 0.000 1.115 114 L CA -0.439 54.422 54.840 0.035 0.000 0.820 114 L CB 0.331 42.415 42.059 0.042 0.000 1.135 114 L HN 0.768 nan 8.230 nan 0.000 0.445 115 N N 0.206 118.924 118.700 0.031 0.000 3.526 115 N HA 0.035 4.813 4.740 0.063 0.000 0.328 115 N C 0.299 175.826 175.510 0.029 0.000 1.601 115 N CA -0.424 52.641 53.050 0.025 0.000 0.834 115 N CB 1.102 39.599 38.487 0.017 0.000 1.983 115 N HN 0.278 nan 8.380 nan 0.000 0.579 116 S N -0.298 115.416 115.700 0.024 0.000 2.370 116 S HA -0.088 4.419 4.470 0.063 0.000 0.226 116 S C 1.420 176.035 174.600 0.025 0.000 1.033 116 S CA 1.432 59.647 58.200 0.025 0.000 1.011 116 S CB -0.316 62.896 63.200 0.019 0.000 0.852 116 S HN 0.532 nan 8.310 nan 0.000 0.457 117 R N -0.528 119.985 120.500 0.022 0.000 2.300 117 R HA 0.264 4.641 4.340 0.063 0.000 0.199 117 R C -0.599 175.716 176.300 0.025 0.000 0.920 117 R CA 0.125 56.237 56.100 0.019 0.000 1.046 117 R CB 0.701 31.011 30.300 0.017 0.000 0.984 117 R HN 0.197 nan 8.270 nan 0.000 0.493 118 V N 1.078 121.013 119.914 0.035 0.000 2.445 118 V HA 0.597 4.755 4.120 0.063 0.000 0.283 118 V C -0.744 175.387 176.094 0.062 0.000 1.014 118 V CA -0.726 61.603 62.300 0.047 0.000 0.852 118 V CB 1.348 33.198 31.823 0.045 0.000 1.021 118 V HN 0.190 nan 8.190 nan 0.000 0.435 119 A N 3.507 126.379 122.820 0.087 0.000 2.527 119 A HA 0.975 5.333 4.320 0.063 0.000 0.293 119 A C -0.114 177.566 177.584 0.159 0.000 1.117 119 A CA -0.384 51.718 52.037 0.109 0.000 0.723 119 A CB 2.103 21.167 19.000 0.107 0.000 1.313 119 A HN 0.934 nan 8.150 nan 0.000 0.411 120 S N 0.001 115.781 115.700 0.133 0.000 2.646 120 S HA 0.704 5.212 4.470 0.063 0.000 0.276 120 S C -0.316 174.343 174.600 0.099 0.000 1.222 120 S CA -0.389 57.891 58.200 0.133 0.000 1.014 120 S CB 1.078 64.335 63.200 0.095 0.000 0.991 120 S HN 1.137 nan 8.310 nan 0.000 0.533 121 I N 1.398 121.985 120.570 0.028 0.000 2.460 121 I HA 0.473 4.681 4.170 0.063 0.000 0.298 121 I C 0.014 176.078 176.117 -0.087 0.000 0.989 121 I CA -0.099 61.109 61.300 -0.152 0.000 1.173 121 I CB 1.832 39.514 38.000 -0.529 0.000 1.338 121 I HN 0.792 nan 8.210 nan 0.000 0.456 122 S N 6.383 122.030 115.700 -0.089 0.000 2.580 122 S HA 0.486 4.994 4.470 0.063 0.000 0.274 122 S C -0.169 174.403 174.600 -0.048 0.000 1.329 122 S CA -0.541 57.630 58.200 -0.049 0.000 1.036 122 S CB 0.455 63.631 63.200 -0.039 0.000 0.919 122 S HN 0.460 nan 8.310 nan 0.000 0.515 123 L N 4.381 125.592 121.223 -0.021 0.000 2.395 123 L HA 0.379 4.757 4.340 0.063 0.000 0.269 123 L C -1.757 175.110 176.870 -0.006 0.000 1.133 123 L CA -1.910 52.928 54.840 -0.002 0.000 0.812 123 L CB 0.400 42.467 42.059 0.013 0.000 1.125 123 L HN 0.404 nan 8.230 nan 0.000 0.452 124 P HA 0.140 nan 4.420 nan 0.000 0.274 124 P C -0.666 176.633 177.300 -0.000 0.000 1.231 124 P CA -0.342 62.755 63.100 -0.006 0.000 0.790 124 P CB 1.032 32.729 31.700 -0.005 0.000 0.951 128 c N 2.012 120.587 118.600 -0.041 0.000 2.657 128 c HA 0.813 5.421 4.570 0.063 0.000 0.404 128 c C 1.453 175.484 174.090 -0.099 0.000 1.291 128 c CA 0.207 56.496 56.329 -0.067 0.000 2.218 128 c CB -0.132 42.343 42.510 -0.059 0.000 2.687 128 c HN 1.119 nan 8.230 nan 0.000 0.634 129 A N 2.512 125.236 122.820 -0.160 0.000 2.316 129 A HA 0.608 4.965 4.320 0.063 0.000 0.284 129 A C 0.476 177.952 177.584 -0.180 0.000 1.115 129 A CA -0.171 51.760 52.037 -0.177 0.000 0.812 129 A CB 0.300 19.158 19.000 -0.236 0.000 1.064 129 A HN 1.079 nan 8.150 nan 0.000 0.489 133 G N 0.513 109.274 108.800 -0.065 0.000 2.234 133 G HA2 -0.099 3.898 3.960 0.063 0.000 0.235 133 G HA3 -0.099 3.898 3.960 0.063 0.000 0.235 133 G C 0.545 175.409 174.900 -0.060 0.000 0.997 133 G CA 0.588 45.656 45.100 -0.055 0.000 0.623 133 G HN 1.757 nan 8.290 nan 0.000 0.514 134 T N 1.790 116.297 114.554 -0.079 0.000 2.867 134 T HA 0.416 4.803 4.350 0.063 0.000 0.297 134 T C 0.354 175.009 174.700 -0.074 0.000 0.989 134 T CA 0.605 62.657 62.100 -0.079 0.000 1.159 134 T CB 1.396 70.198 68.868 -0.110 0.000 0.928 134 T HN 0.449 nan 8.240 nan 0.000 0.538 135 Q N 1.801 121.573 119.800 -0.048 0.000 2.288 135 Q HA 0.438 4.815 4.340 0.063 0.000 0.254 135 Q C -0.930 175.053 176.000 -0.029 0.000 0.932 135 Q CA -0.113 55.673 55.803 -0.029 0.000 0.902 135 Q CB 0.454 29.191 28.738 -0.001 0.000 1.203 135 Q HN 0.822 nan 8.270 nan 0.000 0.415 136 c N 2.460 121.045 118.600 -0.025 0.000 2.971 136 c HA 0.676 5.284 4.570 0.063 0.000 0.310 136 c C -1.182 172.914 174.090 0.010 0.000 1.285 136 c CA -1.071 55.245 56.329 -0.022 0.000 1.593 136 c CB 1.223 43.699 42.510 -0.057 0.000 2.076 136 c HN 0.843 nan 8.230 nan 0.000 0.472 137 L N 2.171 123.408 121.223 0.023 0.000 2.296 137 L HA 0.756 5.133 4.340 0.063 0.000 0.286 137 L C -0.852 176.030 176.870 0.021 0.000 1.023 137 L CA 0.006 54.872 54.840 0.043 0.000 0.812 137 L CB 0.439 42.545 42.059 0.078 0.000 1.223 137 L HN 0.592 nan 8.230 nan 0.000 0.421 138 I N 4.086 124.653 120.570 -0.006 0.000 2.530 138 I HA 0.666 4.874 4.170 0.063 0.000 0.297 138 I C -0.350 175.734 176.117 -0.056 0.000 1.011 138 I CA -0.386 60.907 61.300 -0.012 0.000 1.107 138 I CB 2.076 40.072 38.000 -0.007 0.000 1.285 138 I HN 0.750 nan 8.210 nan 0.000 0.436 139 S N 2.966 118.628 115.700 -0.062 0.000 2.579 139 S HA 1.005 5.513 4.470 0.063 0.000 0.272 139 S C -0.565 173.921 174.600 -0.190 0.000 1.141 139 S CA -0.707 57.384 58.200 -0.181 0.000 0.843 139 S CB 2.456 65.507 63.200 -0.247 0.000 1.122 139 S HN 1.165 nan 8.310 nan 0.000 0.468 140 G N -0.327 108.267 108.800 -0.343 0.000 2.316 140 G HA2 0.388 4.385 3.960 0.063 0.000 0.296 140 G HA3 0.388 4.385 3.960 0.063 0.000 0.296 140 G C -1.544 173.130 174.900 -0.376 0.000 1.399 140 G CA -0.811 44.109 45.100 -0.300 0.000 0.833 140 G HN 0.650 nan 8.290 nan 0.000 0.565 141 W N 1.347 122.605 121.300 -0.069 0.000 3.015 141 W HA 0.423 5.089 4.660 0.009 0.000 0.429 141 W C 0.962 177.545 176.519 0.107 0.000 0.976 141 W CA -0.163 57.104 57.345 -0.130 0.000 2.086 141 W CB 0.889 30.029 29.460 -0.534 0.000 1.125 141 W HN 0.803 nan 8.180 nan 0.000 0.721 142 G N 1.082 110.087 108.800 0.342 0.000 2.563 142 G HA2 -0.040 3.958 3.960 0.063 0.000 0.283 142 G HA3 -0.040 3.958 3.960 0.063 0.000 0.283 142 G C 0.001 175.011 174.900 0.184 0.000 1.309 142 G CA -0.471 44.874 45.100 0.409 0.000 1.022 142 G HN -0.040 nan 8.290 nan 0.000 0.501 143 N N -0.621 118.038 118.700 -0.067 0.000 2.357 143 N HA -0.017 4.761 4.740 0.063 0.000 0.257 143 N C 1.494 176.903 175.510 -0.168 0.000 1.250 143 N CA 0.791 53.573 53.050 -0.447 0.000 0.862 143 N CB 0.901 39.146 38.487 -0.404 0.000 1.066 143 N HN 0.468 nan 8.380 nan 0.000 0.468 144 T N -0.405 114.050 114.554 -0.166 0.000 3.069 144 T HA 0.234 4.622 4.350 0.063 0.000 0.252 144 T C 0.279 174.940 174.700 -0.064 0.000 1.053 144 T CA 0.158 62.213 62.100 -0.076 0.000 0.964 144 T CB 0.070 68.909 68.868 -0.047 0.000 1.005 144 T HN 0.339 nan 8.240 nan 0.000 0.532 145 K N 0.663 121.010 120.400 -0.087 0.000 2.270 145 K HA 0.569 4.927 4.320 0.063 0.000 0.255 145 K C 0.325 176.902 176.600 -0.038 0.000 0.936 145 K CA -0.598 55.656 56.287 -0.055 0.000 0.809 145 K CB 2.068 34.533 32.500 -0.058 0.000 1.131 145 K HN -0.115 nan 8.250 nan 0.000 0.427 146 S N 0.385 116.075 115.700 -0.016 0.000 2.377 146 S HA -0.031 4.476 4.470 0.063 0.000 0.223 146 S C 0.387 174.987 174.600 0.001 0.000 1.030 146 S CA 0.645 58.845 58.200 -0.001 0.000 0.970 146 S CB 0.226 63.430 63.200 0.007 0.000 0.830 146 S HN 0.502 nan 8.310 nan 0.000 0.473 147 S N 1.235 116.933 115.700 -0.004 0.000 2.516 147 S HA 0.685 5.193 4.470 0.063 0.000 0.268 147 S C 0.230 174.826 174.600 -0.006 0.000 1.251 147 S CA -0.279 57.921 58.200 0.000 0.000 1.153 147 S CB 0.964 64.166 63.200 0.003 0.000 1.009 147 S HN 0.701 nan 8.310 nan 0.000 0.479 148 G N 1.681 110.477 108.800 -0.007 0.000 2.343 148 G HA2 0.117 4.115 3.960 0.063 0.000 0.562 148 G HA3 0.117 4.115 3.960 0.063 0.000 0.562 148 G C -1.068 173.810 174.900 -0.036 0.000 1.269 148 G CA -0.937 44.156 45.100 -0.011 0.000 1.011 148 G HN 0.495 nan 8.290 nan 0.000 0.498 149 T N 0.326 114.858 114.554 -0.038 0.000 2.881 149 T HA 0.704 5.091 4.350 0.063 0.000 0.291 149 T C -0.590 174.050 174.700 -0.099 0.000 0.990 149 T CA 0.237 62.280 62.100 -0.096 0.000 0.976 149 T CB 1.504 70.379 68.868 0.011 0.000 0.970 149 T HN 1.382 nan 8.240 nan 0.000 0.438 150 S N 3.045 118.607 115.700 -0.230 0.000 2.680 150 S HA 0.512 5.020 4.470 0.063 0.000 0.262 150 S C -1.631 172.847 174.600 -0.204 0.000 1.138 150 S CA -0.583 57.548 58.200 -0.116 0.000 1.072 150 S CB 0.252 63.416 63.200 -0.060 0.000 1.097 150 S HN 0.543 nan 8.310 nan 0.000 0.468 151 Y N 4.844 125.183 120.300 0.066 0.000 2.320 151 Y HA 0.513 5.091 4.550 0.047 0.000 0.334 151 Y C -1.474 174.474 175.900 0.080 0.000 1.055 151 Y CA -1.491 56.660 58.100 0.086 0.000 1.143 151 Y CB 0.945 39.466 38.460 0.102 0.000 1.193 151 Y HN 0.491 nan 8.280 nan 0.000 0.477 152 P HA 0.168 nan 4.420 nan 0.000 0.278 152 P C -0.464 176.967 177.300 0.218 0.000 1.258 152 P CA -0.310 62.897 63.100 0.178 0.000 0.811 152 P CB 1.857 33.636 31.700 0.133 0.000 1.063 153 D N -0.509 119.991 120.400 0.168 0.000 2.201 153 D HA 0.013 4.690 4.640 0.063 0.000 0.209 153 D C 0.829 177.278 176.300 0.249 0.000 0.961 153 D CA 1.063 55.152 54.000 0.148 0.000 0.861 153 D CB 0.332 41.189 40.800 0.095 0.000 0.997 153 D HN 0.276 nan 8.370 nan 0.000 0.486 154 V N -0.212 119.841 119.914 0.231 0.000 2.834 154 V HA 0.409 4.567 4.120 0.063 0.000 0.313 154 V C 0.026 176.176 176.094 0.094 0.000 1.060 154 V CA -1.195 61.248 62.300 0.240 0.000 0.989 154 V CB 1.809 33.698 31.823 0.109 0.000 1.041 154 V HN -0.110 nan 8.190 nan 0.000 0.459 155 L N 3.325 124.475 121.223 -0.121 0.000 2.462 155 L HA 0.369 4.747 4.340 0.063 0.000 0.272 155 L C 0.251 176.863 176.870 -0.430 0.000 1.166 155 L CA 0.683 55.104 54.840 -0.699 0.000 0.880 155 L CB -0.185 41.421 42.059 -0.754 0.000 1.142 155 L HN 0.734 nan 8.230 nan 0.000 0.473 156 K N 4.128 124.255 120.400 -0.455 0.000 2.118 156 K HA 0.516 4.874 4.320 0.063 0.000 0.254 156 K C -0.957 175.386 176.600 -0.428 0.000 0.961 156 K CA -0.419 55.660 56.287 -0.347 0.000 0.876 156 K CB 1.631 33.994 32.500 -0.227 0.000 1.077 156 K HN 0.612 nan 8.250 nan 0.000 0.440 157 c N 1.618 119.862 118.600 -0.594 0.000 2.707 157 c HA 0.706 5.314 4.570 0.063 0.000 0.313 157 c C -1.028 172.671 174.090 -0.652 0.000 1.209 157 c CA -0.804 55.108 56.329 -0.696 0.000 1.635 157 c CB 1.414 43.328 42.510 -0.994 0.000 2.206 157 c HN 0.761 nan 8.230 nan 0.000 0.485 158 L N 2.375 123.430 121.223 -0.281 0.000 2.526 158 L HA 0.531 4.908 4.340 0.063 0.000 0.263 158 L C -1.159 175.770 176.870 0.098 0.000 0.943 158 L CA -0.191 54.638 54.840 -0.018 0.000 0.859 158 L CB 1.266 43.342 42.059 0.028 0.000 1.313 158 L HN 0.644 nan 8.230 nan 0.000 0.406 159 K N 3.901 124.430 120.400 0.215 0.000 2.240 159 K HA 0.895 5.252 4.320 0.063 0.000 0.271 159 K C -0.944 175.792 176.600 0.226 0.000 1.018 159 K CA -0.228 56.171 56.287 0.186 0.000 0.874 159 K CB 1.697 34.314 32.500 0.195 0.000 1.098 159 K HN 0.722 nan 8.250 nan 0.000 0.458 160 A N 4.210 127.096 122.820 0.109 0.000 2.549 160 A HA 0.654 5.012 4.320 0.063 0.000 0.297 160 A C -2.817 174.703 177.584 -0.107 0.000 1.061 160 A CA -1.591 50.438 52.037 -0.012 0.000 0.690 160 A CB 1.457 20.445 19.000 -0.020 0.000 1.287 160 A HN 0.457 nan 8.150 nan 0.000 0.402 161 P HA 0.501 nan 4.420 nan 0.000 0.287 161 P C -0.679 176.550 177.300 -0.119 0.000 1.270 161 P CA -0.384 62.631 63.100 -0.143 0.000 0.844 161 P CB 1.035 32.648 31.700 -0.145 0.000 1.068 162 I N 2.375 122.890 120.570 -0.092 0.000 2.471 162 I HA 0.096 4.304 4.170 0.063 0.000 0.286 162 I C 0.982 177.080 176.117 -0.032 0.000 1.079 162 I CA -0.283 60.983 61.300 -0.056 0.000 1.398 162 I CB 0.071 37.953 38.000 -0.197 0.000 1.403 162 I HN 0.110 nan 8.210 nan 0.000 0.530 163 L N 5.349 126.591 121.223 0.032 0.000 2.456 163 L HA 0.273 4.651 4.340 0.063 0.000 0.257 163 L C 0.870 177.758 176.870 0.030 0.000 1.162 163 L CA -0.537 54.315 54.840 0.020 0.000 0.808 163 L CB 0.903 42.984 42.059 0.037 0.000 1.136 163 L HN 0.672 nan 8.230 nan 0.000 0.466 164 S N -1.071 114.639 115.700 0.018 0.000 2.579 164 S HA 0.019 4.526 4.470 0.063 0.000 0.275 164 S C 0.614 175.240 174.600 0.044 0.000 1.345 164 S CA -0.670 57.541 58.200 0.019 0.000 1.031 164 S CB 0.999 64.205 63.200 0.010 0.000 0.892 164 S HN 0.616 nan 8.310 nan 0.000 0.529 165 D N 1.487 121.913 120.400 0.044 0.000 2.144 165 D HA -0.126 4.551 4.640 0.063 0.000 0.199 165 D C 2.237 178.570 176.300 0.056 0.000 0.984 165 D CA 1.834 55.871 54.000 0.062 0.000 0.834 165 D CB -0.239 40.592 40.800 0.052 0.000 0.955 165 D HN 0.784 nan 8.370 nan 0.000 0.465 166 S N 0.434 116.157 115.700 0.039 0.000 2.368 166 S HA -0.109 4.399 4.470 0.063 0.000 0.225 166 S C 2.206 176.826 174.600 0.033 0.000 1.030 166 S CA 1.056 59.276 58.200 0.033 0.000 0.999 166 S CB -0.264 62.949 63.200 0.021 0.000 0.844 166 S HN 0.013 nan 8.310 nan 0.000 0.459 167 S N 0.663 116.381 115.700 0.030 0.000 2.383 167 S HA -0.073 4.435 4.470 0.063 0.000 0.227 167 S C 2.146 176.767 174.600 0.035 0.000 1.026 167 S CA 0.860 59.073 58.200 0.022 0.000 0.981 167 S CB -0.880 62.329 63.200 0.015 0.000 0.818 167 S HN 0.747 nan 8.310 nan 0.000 0.472 168 c N 2.315 120.955 118.600 0.067 0.000 2.436 168 c HA -0.030 4.577 4.570 0.063 0.000 0.277 168 c C 2.494 176.666 174.090 0.138 0.000 1.241 168 c CA 0.975 57.372 56.329 0.114 0.000 1.721 168 c CB -1.050 41.539 42.510 0.131 0.000 2.043 168 c HN 0.528 nan 8.230 nan 0.000 0.472 169 K N 0.468 120.934 120.400 0.110 0.000 2.147 169 K HA -0.084 4.273 4.320 0.063 0.000 0.205 169 K C 2.166 178.814 176.600 0.080 0.000 1.049 169 K CA 1.674 58.028 56.287 0.112 0.000 0.936 169 K CB -0.180 32.371 32.500 0.085 0.000 0.722 169 K HN 0.457 nan 8.250 nan 0.000 0.446 170 S N 0.742 116.466 115.700 0.041 0.000 2.406 170 S HA -0.065 4.443 4.470 0.063 0.000 0.228 170 S C 2.018 176.597 174.600 -0.036 0.000 1.020 170 S CA 0.987 59.192 58.200 0.009 0.000 0.965 170 S CB 0.002 63.201 63.200 -0.001 0.000 0.798 170 S HN 0.408 nan 8.310 nan 0.000 0.488 171 A N 0.096 122.869 122.820 -0.078 0.000 1.968 171 A HA 0.103 4.461 4.320 0.063 0.000 0.217 171 A C 0.341 177.657 177.584 -0.447 0.000 1.169 171 A CA 0.838 52.701 52.037 -0.290 0.000 0.638 171 A CB -0.230 18.544 19.000 -0.376 0.000 0.812 171 A HN 0.516 nan 8.150 nan 0.000 0.446 172 Y N -0.584 119.751 120.300 0.058 0.000 2.584 172 Y HA 0.344 4.931 4.550 0.062 0.000 0.358 172 Y C -2.768 173.192 175.900 0.099 0.000 1.028 172 Y CA -3.237 54.929 58.100 0.110 0.000 1.148 172 Y CB 0.279 38.851 38.460 0.185 0.000 1.126 172 Y HN 0.092 nan 8.280 nan 0.000 0.658 173 P HA 0.062 nan 4.420 nan 0.000 0.260 173 P C 1.018 178.390 177.300 0.119 0.000 1.185 173 P CA 1.529 64.696 63.100 0.112 0.000 0.763 173 P CB 0.620 32.360 31.700 0.066 0.000 0.776 174 G N 3.199 112.060 108.800 0.102 0.000 2.168 174 G HA2 -0.326 3.672 3.960 0.063 0.000 0.263 174 G HA3 -0.326 3.672 3.960 0.063 0.000 0.263 174 G C 0.687 175.637 174.900 0.082 0.000 0.977 174 G CA 0.248 45.394 45.100 0.077 0.000 0.659 174 G HN 0.591 nan 8.290 nan 0.000 0.533 175 Q N -0.951 118.936 119.800 0.144 0.000 2.214 175 Q HA 0.341 4.719 4.340 0.063 0.000 0.229 175 Q C 0.562 176.681 176.000 0.199 0.000 0.835 175 Q CA -0.183 55.701 55.803 0.135 0.000 0.953 175 Q CB 1.046 29.897 28.738 0.187 0.000 1.131 175 Q HN 0.500 nan 8.270 nan 0.000 0.501 176 I N 2.567 123.256 120.570 0.199 0.000 2.315 176 I HA 0.158 4.366 4.170 0.063 0.000 0.291 176 I C 0.844 177.035 176.117 0.123 0.000 1.006 176 I CA 0.037 61.447 61.300 0.183 0.000 1.265 176 I CB 0.687 38.789 38.000 0.169 0.000 1.387 176 I HN 0.045 nan 8.210 nan 0.000 0.475 177 T N 1.444 116.067 114.554 0.115 0.000 2.884 177 T HA 0.259 4.646 4.350 0.063 0.000 0.277 177 T C 1.196 175.945 174.700 0.083 0.000 0.976 177 T CA -0.286 61.861 62.100 0.078 0.000 0.956 177 T CB 1.208 70.112 68.868 0.060 0.000 1.113 177 T HN 0.563 nan 8.240 nan 0.000 0.554 178 S N 0.052 115.786 115.700 0.057 0.000 2.595 178 S HA -0.031 4.476 4.470 0.063 0.000 0.235 178 S C 0.899 175.539 174.600 0.068 0.000 0.974 178 S CA 0.044 58.276 58.200 0.053 0.000 0.942 178 S CB -0.622 62.590 63.200 0.020 0.000 0.766 178 S HN 0.694 nan 8.310 nan 0.000 0.536 179 N N 0.895 119.648 118.700 0.088 0.000 2.279 179 N HA 0.399 5.177 4.740 0.063 0.000 0.226 179 N C -0.465 175.164 175.510 0.199 0.000 1.126 179 N CA 0.209 53.344 53.050 0.142 0.000 0.846 179 N CB 0.297 38.881 38.487 0.162 0.000 1.050 179 N HN 0.521 nan 8.380 nan 0.000 0.502 180 M N 0.205 119.911 119.600 0.175 0.000 2.593 180 M HA 0.503 5.020 4.480 0.063 0.000 0.290 180 M C -1.395 175.031 176.300 0.210 0.000 1.244 180 M CA -1.029 54.350 55.300 0.132 0.000 0.857 180 M CB 2.678 35.338 32.600 0.100 0.000 1.738 180 M HN -0.030 nan 8.290 nan 0.000 0.461 181 F N -1.125 118.874 119.950 0.083 0.000 2.654 181 F HA 0.788 5.352 4.527 0.062 0.000 0.308 181 F C -1.680 174.180 175.800 0.099 0.000 1.108 181 F CA -1.270 56.776 58.000 0.076 0.000 0.957 181 F CB 0.725 39.766 39.000 0.068 0.000 1.309 181 F HN 0.513 nan 8.300 nan 0.000 0.446 182 c N 2.327 121.107 118.600 0.300 0.000 2.366 182 c HA 0.940 5.548 4.570 0.063 0.000 0.345 182 c C 0.081 174.382 174.090 0.352 0.000 1.209 182 c CA -0.034 56.421 56.329 0.209 0.000 2.050 182 c CB 0.584 43.179 42.510 0.142 0.000 2.359 182 c HN 1.078 nan 8.230 nan 0.000 0.527 183 A N 2.389 125.397 122.820 0.315 0.000 2.530 183 A HA 0.622 4.980 4.320 0.063 0.000 0.279 183 A C -1.436 176.206 177.584 0.097 0.000 1.109 183 A CA -0.382 51.756 52.037 0.169 0.000 0.763 183 A CB 0.243 19.278 19.000 0.058 0.000 1.257 183 A HN 0.782 nan 8.150 nan 0.000 0.424 184 Y N 2.822 123.156 120.300 0.057 0.000 2.365 184 Y HA 0.289 4.876 4.550 0.062 0.000 0.340 184 Y C 1.354 177.270 175.900 0.027 0.000 1.016 184 Y CA -0.392 57.731 58.100 0.038 0.000 1.196 184 Y CB 0.998 39.478 38.460 0.033 0.000 1.167 184 Y HN 0.647 nan 8.280 nan 0.000 0.509 185 L N 2.280 123.572 121.223 0.116 0.000 2.201 185 L HA -0.158 4.219 4.340 0.063 0.000 0.212 185 L C 2.215 179.130 176.870 0.074 0.000 1.105 185 L CA 1.042 55.922 54.840 0.067 0.000 0.775 185 L CB -0.169 41.909 42.059 0.032 0.000 0.913 185 L HN 0.734 nan 8.230 nan 0.000 0.440 186 E N 1.204 121.468 120.200 0.107 0.000 2.478 186 E HA -0.003 4.384 4.350 0.063 0.000 0.198 186 E C 0.795 177.433 176.600 0.063 0.000 1.046 186 E CA 0.717 57.160 56.400 0.071 0.000 0.870 186 E CB -0.141 29.598 29.700 0.065 0.000 0.818 186 E HN 0.295 nan 8.360 nan 0.000 0.527 187 G N 1.915 110.772 108.800 0.096 0.000 3.445 187 G HA2 -0.263 3.735 3.960 0.063 0.000 0.634 187 G HA3 -0.263 3.735 3.960 0.063 0.000 0.634 187 G C -0.723 174.205 174.900 0.046 0.000 0.909 187 G CA 0.033 45.179 45.100 0.076 0.000 0.740 187 G HN 0.279 nan 8.290 nan 0.000 0.441 188 K N 0.434 120.845 120.400 0.018 0.000 7.156 188 K HA 0.010 4.368 4.320 0.063 0.000 0.723 188 K C -0.265 176.444 176.600 0.182 0.000 2.501 188 K CA 1.620 57.936 56.287 0.047 0.000 1.807 188 K CB -0.106 32.327 32.500 -0.111 0.000 1.947 188 K HN 1.135 nan 8.250 nan 0.000 0.300 189 D N -0.149 120.334 120.400 0.138 0.000 2.755 189 D HA 0.307 4.985 4.640 0.063 0.000 0.277 189 D C -1.003 175.367 176.300 0.116 0.000 1.261 189 D CA 0.155 54.246 54.000 0.152 0.000 0.759 189 D CB 1.155 42.026 40.800 0.118 0.000 1.279 189 D HN 0.323 nan 8.370 nan 0.000 0.420 190 S N -0.429 115.353 115.700 0.137 0.000 2.681 190 S HA 0.785 5.292 4.470 0.063 0.000 0.270 190 S C 0.123 174.770 174.600 0.079 0.000 1.209 190 S CA -0.446 57.824 58.200 0.117 0.000 0.988 190 S CB 1.484 64.791 63.200 0.179 0.000 1.006 190 S HN 0.756 nan 8.310 nan 0.000 0.558 191 c N 0.086 118.737 118.600 0.085 0.000 3.293 191 c HA 0.475 5.083 4.570 0.063 0.000 0.362 191 c C -1.285 172.884 174.090 0.131 0.000 1.539 191 c CA -0.684 55.694 56.329 0.081 0.000 1.201 191 c CB 0.882 43.422 42.510 0.049 0.000 1.770 191 c HN 1.123 nan 8.230 nan 0.000 0.440 192 Q N 1.311 121.199 119.800 0.146 0.000 2.283 192 Q HA 0.394 4.772 4.340 0.063 0.000 0.301 192 Q C 0.801 176.997 176.000 0.326 0.000 1.063 192 Q CA 1.119 57.055 55.803 0.221 0.000 0.952 192 Q CB 0.261 29.130 28.738 0.219 0.000 1.166 192 Q HN 2.042 nan 8.270 nan 0.000 0.381 193 G N 3.190 112.193 108.800 0.338 0.000 2.279 193 G HA2 -0.238 3.760 3.960 0.063 0.000 0.223 193 G HA3 -0.238 3.760 3.960 0.063 0.000 0.223 193 G C 0.409 175.546 174.900 0.394 0.000 1.015 193 G CA 0.199 45.548 45.100 0.414 0.000 0.621 193 G HN 0.686 nan 8.290 nan 0.000 0.506 194 D N 1.195 121.770 120.400 0.291 0.000 2.289 194 D HA 0.177 4.854 4.640 0.063 0.000 0.207 194 D C 1.423 177.833 176.300 0.184 0.000 0.966 194 D CA 0.827 54.966 54.000 0.231 0.000 0.868 194 D CB -0.024 40.875 40.800 0.166 0.000 0.943 194 D HN 0.377 nan 8.370 nan 0.000 0.514 195 S N -0.387 115.419 115.700 0.177 0.000 2.599 195 S HA 0.222 4.729 4.470 0.063 0.000 0.303 195 S C 1.576 176.192 174.600 0.026 0.000 1.267 195 S CA 0.918 59.198 58.200 0.133 0.000 1.055 195 S CB 0.686 64.009 63.200 0.205 0.000 0.790 195 S HN 0.497 nan 8.310 nan 0.000 0.500 196 G N 2.234 111.039 108.800 0.010 0.000 2.253 196 G HA2 -0.196 3.801 3.960 0.063 0.000 0.251 196 G HA3 -0.196 3.801 3.960 0.063 0.000 0.251 196 G C 0.446 175.381 174.900 0.058 0.000 0.998 196 G CA 0.019 45.111 45.100 -0.014 0.000 0.621 196 G HN 1.155 nan 8.290 nan 0.000 0.524 197 G N 0.958 109.818 108.800 0.100 0.000 2.634 197 G HA2 0.570 4.568 3.960 0.063 0.000 0.255 197 G HA3 0.570 4.568 3.960 0.063 0.000 0.255 197 G C -1.780 173.202 174.900 0.137 0.000 1.205 197 G CA -0.147 45.028 45.100 0.125 0.000 0.884 197 G HN 0.376 nan 8.290 nan 0.000 0.549 198 P HA 0.301 nan 4.420 nan 0.000 0.278 198 P C -0.815 176.548 177.300 0.105 0.000 1.238 198 P CA -0.353 62.837 63.100 0.151 0.000 0.794 198 P CB 1.820 33.679 31.700 0.264 0.000 0.955 199 V N 3.764 123.717 119.914 0.065 0.000 2.357 199 V HA 0.179 4.337 4.120 0.063 0.000 0.281 199 V C 0.144 176.244 176.094 0.009 0.000 1.015 199 V CA -0.632 61.668 62.300 -0.001 0.000 0.827 199 V CB 1.774 33.559 31.823 -0.063 0.000 1.018 199 V HN 0.273 nan 8.190 nan 0.000 0.432 200 V N 4.050 123.963 119.914 -0.001 0.000 2.398 200 V HA 0.481 4.638 4.120 0.063 0.000 0.286 200 V C -0.175 175.898 176.094 -0.035 0.000 1.026 200 V CA -0.320 61.953 62.300 -0.044 0.000 0.868 200 V CB 1.660 33.431 31.823 -0.088 0.000 0.982 200 V HN 0.954 nan 8.190 nan 0.000 0.443 201 c N 2.751 121.318 118.600 -0.055 0.000 2.364 201 c HA 0.540 5.148 4.570 0.063 0.000 0.324 201 c C 0.878 174.937 174.090 -0.051 0.000 1.234 201 c CA -0.826 55.470 56.329 -0.054 0.000 1.417 201 c CB 0.414 42.873 42.510 -0.084 0.000 2.101 201 c HN 1.011 nan 8.230 nan 0.000 0.466 202 S N 1.361 117.040 115.700 -0.034 0.000 3.614 202 S HA -0.119 4.389 4.470 0.063 0.000 0.360 202 S C 1.232 175.812 174.600 -0.032 0.000 1.023 202 S CA 1.640 59.823 58.200 -0.028 0.000 1.114 202 S CB -1.477 61.703 63.200 -0.033 0.000 0.907 202 S HN 2.460 nan 8.310 nan 0.000 0.470 203 G N -0.724 108.054 108.800 -0.037 0.000 2.155 203 G HA2 -0.331 3.667 3.960 0.063 0.000 0.257 203 G HA3 -0.331 3.667 3.960 0.063 0.000 0.257 203 G C 0.012 174.859 174.900 -0.089 0.000 0.983 203 G CA 0.950 46.018 45.100 -0.053 0.000 0.676 203 G HN 0.583 nan 8.290 nan 0.000 0.528 210 Q N 2.428 122.244 119.800 0.027 0.000 2.392 210 Q HA 0.501 4.879 4.340 0.063 0.000 0.219 210 Q C 0.597 176.757 176.000 0.267 0.000 0.895 210 Q CA 0.858 56.703 55.803 0.069 0.000 0.929 210 Q CB 1.702 30.403 28.738 -0.061 0.000 1.077 210 Q HN 0.782 nan 8.270 nan 0.000 0.532 211 G N 0.104 109.072 108.800 0.280 0.000 2.694 211 G HA2 0.684 4.681 3.960 0.063 0.000 0.290 211 G HA3 0.684 4.681 3.960 0.063 0.000 0.290 211 G C -1.346 173.668 174.900 0.190 0.000 1.386 211 G CA -0.572 44.734 45.100 0.343 0.000 0.872 211 G HN 0.016 nan 8.290 nan 0.000 0.475 212 I N 0.658 121.336 120.570 0.180 0.000 2.466 212 I HA 0.249 4.457 4.170 0.063 0.000 0.289 212 I C -0.049 176.200 176.117 0.220 0.000 1.026 212 I CA -1.057 60.338 61.300 0.158 0.000 1.078 212 I CB 2.369 40.421 38.000 0.087 0.000 1.249 212 I HN 0.139 nan 8.210 nan 0.000 0.429 213 V N 5.120 125.184 119.914 0.251 0.000 2.509 213 V HA -0.034 4.123 4.120 0.063 0.000 0.297 213 V C 0.830 176.965 176.094 0.067 0.000 1.014 213 V CA 0.800 63.213 62.300 0.188 0.000 1.127 213 V CB 0.777 32.718 31.823 0.197 0.000 0.925 213 V HN 0.976 nan 8.190 nan 0.000 0.480 214 S N 4.979 120.616 115.700 -0.105 0.000 3.142 214 S HA 0.369 4.877 4.470 0.063 0.000 0.223 214 S C -0.009 174.685 174.600 0.156 0.000 0.939 214 S CA 0.053 58.319 58.200 0.111 0.000 0.826 214 S CB 0.516 63.770 63.200 0.091 0.000 0.823 214 S HN 0.883 nan 8.310 nan 0.000 0.612 215 W N -0.059 121.082 121.300 -0.264 0.000 2.874 215 W HA 0.647 5.344 4.660 0.062 0.000 0.403 215 W C -0.484 175.860 176.519 -0.292 0.000 1.144 215 W CA -0.440 56.754 57.345 -0.251 0.000 1.175 215 W CB 0.324 29.629 29.460 -0.260 0.000 1.483 215 W HN 0.617 nan 8.180 nan 0.000 0.591 216 G N 0.165 108.986 108.800 0.035 0.000 2.356 216 G HA2 0.409 4.407 3.960 0.063 0.000 0.294 216 G HA3 0.409 4.407 3.960 0.063 0.000 0.294 216 G C -2.032 172.998 174.900 0.216 0.000 1.423 216 G CA -0.239 44.770 45.100 -0.152 0.000 0.806 216 G HN 0.655 nan 8.290 nan 0.000 0.527 220 c N 0.953 119.586 118.600 0.056 0.000 3.359 220 c HA 0.794 5.401 4.570 0.063 0.000 0.194 220 c C -0.500 173.618 174.090 0.047 0.000 1.659 220 c CA -0.650 55.709 56.329 0.049 0.000 1.338 220 c CB -0.827 41.706 42.510 0.038 0.000 2.109 220 c HN 0.606 nan 8.230 nan 0.000 0.518 221 Q N 0.192 120.022 119.800 0.050 0.000 2.852 221 Q HA 0.144 4.521 4.340 0.063 0.000 0.250 221 Q C -1.055 174.963 176.000 0.031 0.000 0.988 221 Q CA -0.478 55.347 55.803 0.037 0.000 0.905 221 Q CB 0.934 29.695 28.738 0.037 0.000 1.896 221 Q HN 0.493 nan 8.270 nan 0.000 0.464 222 K N 1.872 122.284 120.400 0.020 0.000 2.484 222 K HA 0.105 4.463 4.320 0.063 0.000 0.280 222 K C 0.294 176.887 176.600 -0.011 0.000 1.013 222 K CA 0.664 56.959 56.287 0.013 0.000 1.029 222 K CB 0.171 32.676 32.500 0.008 0.000 0.902 222 K HN 0.577 nan 8.250 nan 0.000 0.481 223 N N 2.340 121.030 118.700 -0.017 0.000 2.753 223 N HA -0.183 4.594 4.740 0.063 0.000 0.251 223 N C -1.174 174.250 175.510 -0.143 0.000 1.097 223 N CA 0.994 54.005 53.050 -0.065 0.000 0.786 223 N CB -0.442 38.003 38.487 -0.070 0.000 1.137 223 N HN 0.545 nan 8.380 nan 0.000 0.566 224 K N 0.043 120.390 120.400 -0.089 0.000 2.842 224 K HA 0.307 4.665 4.320 0.063 0.000 0.176 224 K C -2.301 174.333 176.600 0.056 0.000 1.080 224 K CA -1.151 55.075 56.287 -0.101 0.000 0.954 224 K CB 1.923 34.419 32.500 -0.008 0.000 1.203 224 K HN 0.154 nan 8.250 nan 0.000 0.611 225 P HA 0.079 nan 4.420 nan 0.000 0.274 225 P C 0.417 177.754 177.300 0.063 0.000 1.256 225 P CA -0.189 62.968 63.100 0.095 0.000 0.795 225 P CB 0.831 32.580 31.700 0.082 0.000 1.038 226 G N -0.504 108.298 108.800 0.004 0.000 2.467 226 G HA2 0.429 4.427 3.960 0.063 0.000 0.257 226 G HA3 0.429 4.427 3.960 0.063 0.000 0.257 226 G C -0.636 173.926 174.900 -0.563 0.000 1.227 226 G CA -0.391 44.536 45.100 -0.289 0.000 0.835 226 G HN 0.338 nan 8.290 nan 0.000 0.556 227 V N 1.726 120.971 119.914 -1.115 0.000 2.459 227 V HA 0.500 4.657 4.120 0.063 0.000 0.295 227 V C -0.969 174.358 176.094 -1.279 0.000 1.029 227 V CA -0.605 61.004 62.300 -1.152 0.000 0.874 227 V CB 1.007 31.767 31.823 -1.771 0.000 0.985 227 V HN 0.647 nan 8.190 nan 0.000 0.438 228 Y N 0.582 120.457 120.300 -0.707 0.000 2.499 228 Y HA 0.487 5.073 4.550 0.060 0.000 0.347 228 Y C 0.703 176.277 175.900 -0.543 0.000 0.987 228 Y CA -0.928 56.759 58.100 -0.688 0.000 1.044 228 Y CB 1.873 39.679 38.460 -1.090 0.000 1.245 228 Y HN 0.513 nan 8.280 nan 0.000 0.461 229 T N 2.420 116.923 114.554 -0.085 0.000 2.834 229 T HA 0.068 4.455 4.350 0.063 0.000 0.298 229 T C 0.055 174.876 174.700 0.202 0.000 0.966 229 T CA -0.484 61.650 62.100 0.057 0.000 1.141 229 T CB 0.095 68.983 68.868 0.033 0.000 0.905 229 T HN 0.376 nan 8.240 nan 0.000 0.535 230 K N 4.057 124.670 120.400 0.354 0.000 2.167 230 K HA 0.171 4.529 4.320 0.063 0.000 0.275 230 K C 1.110 177.976 176.600 0.445 0.000 1.103 230 K CA -0.308 56.280 56.287 0.501 0.000 0.963 230 K CB -0.198 32.552 32.500 0.416 0.000 1.243 230 K HN 0.392 nan 8.250 nan 0.000 0.407 231 V N 3.224 123.371 119.914 0.389 0.000 2.469 231 V HA -0.367 3.791 4.120 0.063 0.000 0.251 231 V C 2.298 178.570 176.094 0.296 0.000 1.064 231 V CA 1.958 64.469 62.300 0.352 0.000 1.066 231 V CB -0.985 30.974 31.823 0.226 0.000 0.667 231 V HN 0.999 nan 8.190 nan 0.000 0.461 232 c N 0.281 118.991 118.600 0.183 0.000 2.419 232 c HA -0.083 4.525 4.570 0.063 0.000 0.283 232 c C 2.233 176.355 174.090 0.053 0.000 1.373 232 c CA 0.649 57.035 56.329 0.095 0.000 1.781 232 c CB -1.654 40.878 42.510 0.036 0.000 1.886 232 c HN 0.578 nan 8.230 nan 0.000 0.520 233 N N 0.072 118.776 118.700 0.007 0.000 2.494 233 N HA 0.051 4.828 4.740 0.063 0.000 0.182 233 N C 0.642 175.925 175.510 -0.378 0.000 1.076 233 N CA 0.935 53.844 53.050 -0.235 0.000 0.908 233 N CB -0.357 37.868 38.487 -0.437 0.000 0.967 233 N HN 0.782 nan 8.380 nan 0.000 0.449 234 Y N -1.184 119.186 120.300 0.116 0.000 2.557 234 Y HA 0.257 4.846 4.550 0.064 0.000 0.247 234 Y C 1.763 177.803 175.900 0.235 0.000 1.164 234 Y CA -0.291 57.934 58.100 0.208 0.000 1.218 234 Y CB 0.244 38.848 38.460 0.239 0.000 1.210 234 Y HN -0.207 nan 8.280 nan 0.000 0.529 235 V N -0.808 119.248 119.914 0.236 0.000 2.332 235 V HA -0.301 3.857 4.120 0.063 0.000 0.248 235 V C 2.139 178.307 176.094 0.123 0.000 1.055 235 V CA 2.435 64.827 62.300 0.153 0.000 1.038 235 V CB -0.658 31.216 31.823 0.085 0.000 0.651 235 V HN 0.362 nan 8.190 nan 0.000 0.450 236 S N -1.508 114.268 115.700 0.127 0.000 2.368 236 S HA -0.242 4.266 4.470 0.063 0.000 0.225 236 S C 1.508 176.189 174.600 0.135 0.000 1.030 236 S CA 1.783 60.042 58.200 0.098 0.000 0.999 236 S CB -0.449 62.806 63.200 0.091 0.000 0.844 236 S HN 0.790 nan 8.310 nan 0.000 0.459 237 W N 2.276 123.615 121.300 0.066 0.000 2.358 237 W HA -0.048 4.649 4.660 0.061 0.000 0.303 237 W C 1.671 178.206 176.519 0.027 0.000 1.208 237 W CA 0.974 58.368 57.345 0.081 0.000 1.274 237 W CB -0.512 29.080 29.460 0.220 0.000 1.138 237 W HN 0.189 nan 8.180 nan 0.000 0.515 238 I N 0.889 121.475 120.570 0.027 0.000 2.127 238 I HA -0.374 3.834 4.170 0.063 0.000 0.241 238 I C 2.445 178.333 176.117 -0.382 0.000 1.075 238 I CA 1.888 63.026 61.300 -0.270 0.000 1.334 238 I CB -0.641 37.346 38.000 -0.021 0.000 1.040 238 I HN -0.054 nan 8.210 nan 0.000 0.405 239 K N 0.363 120.636 120.400 -0.212 0.000 2.026 239 K HA -0.228 4.130 4.320 0.063 0.000 0.208 239 K C 2.174 178.620 176.600 -0.258 0.000 1.048 239 K CA 1.498 57.655 56.287 -0.216 0.000 0.929 239 K CB -0.232 32.202 32.500 -0.111 0.000 0.713 239 K HN 0.398 nan 8.250 nan 0.000 0.439 240 Q N -0.046 119.617 119.800 -0.229 0.000 2.084 240 Q HA -0.119 4.258 4.340 0.063 0.000 0.202 240 Q C 2.085 177.897 176.000 -0.314 0.000 0.978 240 Q CA 1.783 57.459 55.803 -0.212 0.000 0.844 240 Q CB -0.099 28.560 28.738 -0.131 0.000 0.898 240 Q HN 0.317 nan 8.270 nan 0.000 0.426 241 T N 1.130 115.369 114.554 -0.525 0.000 2.737 241 T HA -0.076 4.312 4.350 0.063 0.000 0.265 241 T C 1.872 176.236 174.700 -0.560 0.000 1.038 241 T CA 0.866 62.609 62.100 -0.595 0.000 1.144 241 T CB -0.144 68.123 68.868 -1.003 0.000 0.866 241 T HN 0.192 nan 8.240 nan 0.000 0.434 242 I N 1.412 121.532 120.570 -0.750 0.000 2.226 242 I HA -0.171 4.036 4.170 0.063 0.000 0.245 242 I C 2.864 178.739 176.117 -0.404 0.000 1.100 242 I CA 1.048 61.778 61.300 -0.950 0.000 1.374 242 I CB -0.419 36.927 38.000 -1.090 0.000 1.057 242 I HN 0.197 nan 8.210 nan 0.000 0.413 243 A N 0.345 122.993 122.820 -0.288 0.000 2.067 243 A HA -0.151 4.206 4.320 0.063 0.000 0.219 243 A C 2.235 179.770 177.584 -0.082 0.000 1.158 243 A CA 1.854 53.806 52.037 -0.141 0.000 0.661 243 A CB -0.481 18.445 19.000 -0.123 0.000 0.801 243 A HN 0.527 nan 8.150 nan 0.000 0.452 244 S N -1.148 114.492 115.700 -0.101 0.000 2.540 244 S HA 0.225 4.733 4.470 0.063 0.000 0.218 244 S C 0.444 175.052 174.600 0.012 0.000 0.977 244 S CA -0.643 57.531 58.200 -0.044 0.000 0.918 244 S CB -0.009 63.156 63.200 -0.059 0.000 0.806 244 S HN 0.494 nan 8.310 nan 0.000 0.496 245 N N 0.000 118.740 118.700 0.066 0.000 1.763 245 N HA 0.000 4.778 4.740 0.063 0.000 0.220 245 N CA 0.000 53.167 53.050 0.196 0.000 0.885 245 N CB 0.000 38.681 38.487 0.324 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667