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 2zdm_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 0.000 176.102 176.117 -0.026 0.000 1.063 16 I CA 0.000 61.291 61.300 -0.016 0.000 1.566 16 I CB 0.000 37.964 38.000 -0.060 0.000 1.214 17 V N 4.354 124.268 119.914 -0.001 0.000 2.394 17 V HA 0.712 4.842 4.120 0.016 0.000 0.282 17 V C 1.091 177.192 176.094 0.011 0.000 1.031 17 V CA 0.547 62.846 62.300 -0.002 0.000 0.881 17 V CB 1.236 33.062 31.823 0.007 0.000 0.982 17 V HN 1.140 nan 8.190 nan 0.000 0.451 18 G N 3.590 112.391 108.800 0.002 0.000 2.136 18 G HA2 -0.136 3.834 3.960 0.016 0.000 0.242 18 G HA3 -0.136 3.834 3.960 0.016 0.000 0.242 18 G C 0.448 175.366 174.900 0.030 0.000 0.989 18 G CA 0.090 45.191 45.100 0.002 0.000 0.682 18 G HN 1.271 nan 8.290 nan 0.000 0.522 19 G N -0.711 108.107 108.800 0.031 0.000 2.606 19 G HA2 0.887 4.857 3.960 0.016 0.000 0.262 19 G HA3 0.887 4.857 3.960 0.016 0.000 0.262 19 G C -0.381 174.588 174.900 0.116 0.000 1.394 19 G CA -0.354 44.776 45.100 0.050 0.000 1.044 19 G HN 1.415 nan 8.290 nan 0.000 0.553 20 Y N -3.439 116.842 120.300 -0.033 0.000 2.625 20 Y HA 0.663 5.207 4.550 -0.010 0.000 0.338 20 Y C -0.211 175.661 175.900 -0.047 0.000 1.123 20 Y CA -1.390 56.690 58.100 -0.034 0.000 1.046 20 Y CB 0.560 39.003 38.460 -0.028 0.000 1.299 20 Y HN 0.439 nan 8.280 nan 0.000 0.464 21 T N 1.821 116.415 114.554 0.067 0.000 2.817 21 T HA 0.071 4.431 4.350 0.016 0.000 0.295 21 T C 0.843 175.536 174.700 -0.013 0.000 0.958 21 T CA -0.111 61.974 62.100 -0.026 0.000 1.157 21 T CB 0.174 69.061 68.868 0.032 0.000 0.898 21 T HN 0.906 nan 8.240 nan 0.000 0.536 22 c N 2.770 121.260 118.600 -0.183 0.000 2.432 22 c HA 0.328 4.908 4.570 0.016 0.000 0.277 22 c C 1.689 175.785 174.090 0.010 0.000 1.249 22 c CA 0.489 56.738 56.329 -0.133 0.000 1.725 22 c CB -1.609 40.766 42.510 -0.226 0.000 2.028 22 c HN 1.239 nan 8.230 nan 0.000 0.477 23 G N -0.702 108.087 108.800 -0.020 0.000 2.906 23 G HA2 0.421 4.391 3.960 0.016 0.000 0.686 23 G HA3 0.421 4.391 3.960 0.016 0.000 0.686 23 G C -0.439 174.451 174.900 -0.015 0.000 1.170 23 G CA -0.485 44.618 45.100 0.004 0.000 0.775 23 G HN 1.098 nan 8.290 nan 0.000 0.630 24 A N 1.638 124.460 122.820 0.003 0.000 2.573 24 A HA 0.443 4.772 4.320 0.016 0.000 0.250 24 A C 1.404 178.987 177.584 -0.001 0.000 1.049 24 A CA 1.420 53.464 52.037 0.012 0.000 0.767 24 A CB -0.602 18.413 19.000 0.025 0.000 0.965 24 A HN 2.237 nan 8.150 nan 0.000 0.514 25 N N 0.390 119.086 118.700 -0.006 0.000 2.693 25 N HA -0.226 4.524 4.740 0.016 0.000 0.249 25 N C 0.707 176.190 175.510 -0.046 0.000 1.119 25 N CA 1.252 54.290 53.050 -0.021 0.000 0.717 25 N CB -1.608 36.881 38.487 0.003 0.000 1.071 25 N HN 0.967 nan 8.380 nan 0.000 0.555 26 T N -4.259 110.257 114.554 -0.064 0.000 3.129 26 T HA 0.228 4.587 4.350 0.016 0.000 0.251 26 T C 0.522 175.150 174.700 -0.120 0.000 1.117 26 T CA 0.293 62.358 62.100 -0.057 0.000 1.034 26 T CB 0.441 69.293 68.868 -0.027 0.000 0.968 26 T HN 0.070 nan 8.240 nan 0.000 0.526 27 V N 2.933 122.713 119.914 -0.223 0.000 2.384 27 V HA 0.301 4.430 4.120 0.016 0.000 0.257 27 V C -1.902 173.884 176.094 -0.513 0.000 0.969 27 V CA -1.522 60.483 62.300 -0.491 0.000 0.910 27 V CB 1.302 32.806 31.823 -0.532 0.000 1.150 27 V HN 0.123 nan 8.190 nan 0.000 0.481 28 P HA -0.091 nan 4.420 nan 0.000 0.229 28 P C 1.152 178.426 177.300 -0.043 0.000 1.160 28 P CA 0.901 63.935 63.100 -0.111 0.000 0.777 28 P CB 0.056 31.753 31.700 -0.006 0.000 0.814 29 Y N -1.086 119.240 120.300 0.045 0.000 2.544 29 Y HA 0.287 4.854 4.550 0.027 0.000 0.286 29 Y C 1.200 177.140 175.900 0.067 0.000 1.141 29 Y CA -0.819 57.313 58.100 0.054 0.000 1.299 29 Y CB -1.211 37.275 38.460 0.045 0.000 1.030 29 Y HN -0.151 nan 8.280 nan 0.000 0.543 30 Q N 2.895 122.611 119.800 -0.141 0.000 2.286 30 Q HA 0.363 4.712 4.340 0.016 0.000 0.267 30 Q C -0.451 175.646 176.000 0.161 0.000 1.028 30 Q CA -0.382 55.419 55.803 -0.004 0.000 0.901 30 Q CB 1.058 29.681 28.738 -0.193 0.000 1.183 30 Q HN 0.364 nan 8.270 nan 0.000 0.392 31 V N 1.226 121.271 119.914 0.218 0.000 2.919 31 V HA 0.844 4.974 4.120 0.016 0.000 0.316 31 V C -0.494 175.770 176.094 0.282 0.000 1.077 31 V CA -0.601 61.829 62.300 0.217 0.000 0.977 31 V CB 1.906 33.803 31.823 0.124 0.000 1.039 31 V HN 0.773 nan 8.190 nan 0.000 0.441 32 S N 3.375 119.143 115.700 0.114 0.000 2.451 32 S HA 0.673 5.153 4.470 0.016 0.000 0.301 32 S C -0.576 173.940 174.600 -0.141 0.000 1.116 32 S CA -0.773 57.420 58.200 -0.012 0.000 1.093 32 S CB 0.666 63.661 63.200 -0.341 0.000 1.017 32 S HN 0.807 nan 8.310 nan 0.000 0.482 33 L N 5.026 126.065 121.223 -0.307 0.000 2.276 33 L HA 0.508 4.857 4.340 0.016 0.000 0.286 33 L C 0.679 177.196 176.870 -0.587 0.000 1.061 33 L CA -0.641 53.890 54.840 -0.515 0.000 0.807 33 L CB 0.631 42.169 42.059 -0.868 0.000 1.177 33 L HN 0.719 nan 8.230 nan 0.000 0.429 38 G N 0.564 109.114 108.800 -0.417 0.000 2.179 38 G HA2 -0.085 3.885 3.960 0.016 0.000 0.220 38 G HA3 -0.085 3.885 3.960 0.016 0.000 0.220 38 G C -0.210 174.673 174.900 -0.029 0.000 0.990 38 G CA 0.609 45.600 45.100 -0.182 0.000 0.646 38 G HN 1.935 nan 8.290 nan 0.000 0.517 39 Y N -2.567 117.708 120.300 -0.040 0.000 2.638 39 Y HA 0.666 5.226 4.550 0.015 0.000 0.334 39 Y C -0.417 175.499 175.900 0.026 0.000 1.182 39 Y CA -1.340 56.745 58.100 -0.026 0.000 1.102 39 Y CB 0.074 38.516 38.460 -0.030 0.000 1.343 39 Y HN 0.504 nan 8.280 nan 0.000 0.463 40 H N 2.564 121.656 119.070 0.036 0.000 2.848 40 H HA 0.346 4.914 4.556 0.020 0.000 0.341 40 H C -0.121 175.313 175.328 0.176 0.000 1.060 40 H CA 0.367 56.376 56.048 -0.065 0.000 1.444 40 H CB 0.647 30.292 29.762 -0.195 0.000 1.446 40 H HN 0.698 nan 8.280 nan 0.000 0.583 41 F N 0.985 120.585 119.950 -0.582 0.000 2.871 41 F HA 0.460 4.999 4.527 0.020 0.000 0.344 41 F C -0.795 174.736 175.800 -0.450 0.000 1.078 41 F CA -0.728 57.054 58.000 -0.362 0.000 1.149 41 F CB -0.013 38.952 39.000 -0.059 0.000 1.087 41 F HN 0.523 nan 8.300 nan 0.000 0.557 42 c N 0.654 118.601 118.600 -1.088 0.000 3.302 42 c HA 0.688 5.268 4.570 0.016 0.000 0.347 42 c C 0.561 174.488 174.090 -0.272 0.000 1.218 42 c CA -0.681 55.320 56.329 -0.547 0.000 1.234 42 c CB 1.062 43.255 42.510 -0.527 0.000 1.551 42 c HN 0.724 nan 8.230 nan 0.000 0.501 43 G N 0.303 109.125 108.800 0.038 0.000 2.522 43 G HA2 0.783 4.753 3.960 0.016 0.000 0.304 43 G HA3 0.783 4.753 3.960 0.016 0.000 0.304 43 G C -0.115 174.820 174.900 0.059 0.000 1.210 43 G CA 0.347 45.553 45.100 0.178 0.000 0.960 43 G HN 1.458 nan 8.290 nan 0.000 0.497 44 G N -1.740 107.129 108.800 0.114 0.000 2.550 44 G HA2 0.515 4.485 3.960 0.016 0.000 0.293 44 G HA3 0.515 4.485 3.960 0.016 0.000 0.293 44 G C -1.382 173.609 174.900 0.151 0.000 1.402 44 G CA -0.343 44.814 45.100 0.095 0.000 0.784 44 G HN 0.834 nan 8.290 nan 0.000 0.482 45 S N -0.247 115.544 115.700 0.152 0.000 2.707 45 S HA 0.418 4.897 4.470 0.016 0.000 0.303 45 S C -0.554 174.146 174.600 0.167 0.000 1.132 45 S CA -0.459 57.856 58.200 0.192 0.000 1.046 45 S CB 1.462 64.758 63.200 0.161 0.000 1.004 45 S HN 0.727 nan 8.310 nan 0.000 0.483 46 L N 5.433 126.766 121.223 0.184 0.000 2.534 46 L HA 0.274 4.623 4.340 0.016 0.000 0.271 46 L C 0.729 177.685 176.870 0.143 0.000 1.178 46 L CA 0.634 55.571 54.840 0.160 0.000 0.907 46 L CB -0.010 42.142 42.059 0.155 0.000 1.164 46 L HN 0.806 nan 8.230 nan 0.000 0.482 47 I N 0.864 121.518 120.570 0.140 0.000 4.181 47 I HA 0.427 4.607 4.170 0.016 0.000 0.331 47 I C -0.027 176.153 176.117 0.104 0.000 1.312 47 I CA -0.139 61.221 61.300 0.100 0.000 1.146 47 I CB 0.076 38.123 38.000 0.077 0.000 1.074 47 I HN 0.706 nan 8.210 nan 0.000 0.402 48 N N -0.203 118.586 118.700 0.147 0.000 3.308 48 N HA 0.100 4.850 4.740 0.016 0.000 0.276 48 N C 0.455 176.042 175.510 0.129 0.000 1.533 48 N CA -0.046 53.083 53.050 0.132 0.000 0.878 48 N CB 0.522 39.093 38.487 0.139 0.000 1.566 48 N HN -0.097 nan 8.380 nan 0.000 0.546 49 S N -1.352 114.407 115.700 0.098 0.000 2.469 49 S HA -0.179 4.301 4.470 0.016 0.000 0.238 49 S C 0.533 175.150 174.600 0.029 0.000 0.998 49 S CA 1.295 59.531 58.200 0.060 0.000 0.957 49 S CB -0.607 62.618 63.200 0.043 0.000 0.764 49 S HN 0.643 nan 8.310 nan 0.000 0.514 50 Q N -1.324 118.499 119.800 0.038 0.000 2.164 50 Q HA 0.328 4.678 4.340 0.016 0.000 0.226 50 Q C -1.151 174.634 176.000 -0.358 0.000 0.813 50 Q CA -0.282 55.426 55.803 -0.159 0.000 0.978 50 Q CB 0.478 29.085 28.738 -0.218 0.000 1.149 50 Q HN 0.632 nan 8.270 nan 0.000 0.489 51 W N 0.499 121.803 121.300 0.006 0.000 2.998 51 W HA 0.551 5.220 4.660 0.014 0.000 0.335 51 W C -1.031 175.498 176.519 0.016 0.000 1.110 51 W CA -0.717 56.629 57.345 0.001 0.000 1.230 51 W CB 1.711 31.160 29.460 -0.018 0.000 1.405 51 W HN -0.324 nan 8.180 nan 0.000 0.493 52 V N 3.683 123.775 119.914 0.296 0.000 2.604 52 V HA 0.540 4.670 4.120 0.016 0.000 0.305 52 V C -0.566 175.649 176.094 0.201 0.000 1.043 52 V CA -1.041 61.377 62.300 0.196 0.000 0.888 52 V CB 1.794 33.688 31.823 0.119 0.000 0.995 52 V HN 0.289 nan 8.190 nan 0.000 0.429 53 V N 3.653 123.659 119.914 0.154 0.000 2.483 53 V HA 0.761 4.891 4.120 0.016 0.000 0.295 53 V C 0.161 176.316 176.094 0.103 0.000 1.035 53 V CA 0.142 62.523 62.300 0.134 0.000 0.896 53 V CB 1.763 33.658 31.823 0.121 0.000 0.986 53 V HN 0.962 nan 8.190 nan 0.000 0.447 54 S N 2.489 118.237 115.700 0.080 0.000 2.819 54 S HA 0.848 5.328 4.470 0.016 0.000 0.299 54 S C -0.624 173.965 174.600 -0.019 0.000 1.192 54 S CA 0.057 58.273 58.200 0.025 0.000 0.847 54 S CB 1.678 64.877 63.200 -0.002 0.000 1.224 54 S HN 1.131 nan 8.310 nan 0.000 0.537 55 A N 0.800 123.555 122.820 -0.108 0.000 2.363 55 A HA 0.692 5.021 4.320 0.016 0.000 0.270 55 A C 1.268 178.710 177.584 -0.237 0.000 1.121 55 A CA 0.247 52.166 52.037 -0.197 0.000 0.800 55 A CB 0.151 18.895 19.000 -0.426 0.000 1.052 55 A HN 1.363 nan 8.150 nan 0.000 0.493 56 A N 1.364 124.004 122.820 -0.300 0.000 1.978 56 A HA -0.188 4.141 4.320 0.016 0.000 0.220 56 A C 1.757 179.094 177.584 -0.412 0.000 1.170 56 A CA 1.856 53.573 52.037 -0.533 0.000 0.636 56 A CB -0.993 17.243 19.000 -1.273 0.000 0.810 56 A HN 1.087 nan 8.150 nan 0.000 0.448 57 H N -2.468 116.478 119.070 -0.207 0.000 2.546 57 H HA 0.006 4.572 4.556 0.016 0.000 0.277 57 H C 1.322 176.708 175.328 0.096 0.000 1.004 57 H CA 1.161 57.226 56.048 0.029 0.000 1.231 57 H CB -0.596 29.246 29.762 0.133 0.000 1.382 57 H HN 0.403 nan 8.280 nan 0.000 0.580 58 c N 1.337 119.841 118.600 -0.160 0.000 2.626 58 c HA 0.075 4.654 4.570 0.016 0.000 0.266 58 c C 0.949 175.152 174.090 0.188 0.000 1.317 58 c CA -0.659 55.700 56.329 0.051 0.000 1.716 58 c CB -2.341 40.125 42.510 -0.073 0.000 1.819 58 c HN 0.589 nan 8.230 nan 0.000 0.578 59 Y N 3.829 124.147 120.300 0.030 0.000 2.712 59 Y HA 0.298 4.858 4.550 0.016 0.000 0.333 59 Y C 0.416 176.328 175.900 0.020 0.000 1.225 59 Y CA 0.740 58.860 58.100 0.033 0.000 1.499 59 Y CB 0.144 38.602 38.460 -0.004 0.000 1.288 59 Y HN 0.484 nan 8.280 nan 0.000 0.575 60 K N 2.925 122.651 120.400 -1.123 0.000 2.685 60 K HA 0.449 4.779 4.320 0.016 0.000 0.290 60 K C -1.395 174.725 176.600 -0.800 0.000 1.018 60 K CA -0.559 54.980 56.287 -1.246 0.000 0.860 60 K CB 0.592 32.663 32.500 -0.715 0.000 1.498 60 K HN 0.664 nan 8.250 nan 0.000 0.390 61 S N -0.232 115.157 115.700 -0.517 0.000 2.634 61 S HA 0.494 4.974 4.470 0.016 0.000 0.261 61 S C 0.976 175.470 174.600 -0.178 0.000 1.271 61 S CA 0.237 58.319 58.200 -0.195 0.000 0.985 61 S CB 0.469 63.618 63.200 -0.085 0.000 0.968 61 S HN 1.764 nan 8.310 nan 0.000 0.568 62 G N 0.129 108.869 108.800 -0.101 0.000 2.295 62 G HA2 -0.214 3.756 3.960 0.016 0.000 0.287 62 G HA3 -0.214 3.756 3.960 0.016 0.000 0.287 62 G C -0.204 174.636 174.900 -0.100 0.000 1.055 62 G CA 0.218 45.258 45.100 -0.099 0.000 0.922 62 G HN 0.768 nan 8.290 nan 0.000 0.503 63 I N -0.007 120.530 120.570 -0.056 0.000 2.353 63 I HA 0.320 4.500 4.170 0.016 0.000 0.293 63 I C 0.557 176.656 176.117 -0.031 0.000 0.992 63 I CA -0.428 60.870 61.300 -0.004 0.000 1.268 63 I CB 1.665 39.705 38.000 0.067 0.000 1.387 63 I HN 0.300 nan 8.210 nan 0.000 0.478 64 Q N 5.981 125.747 119.800 -0.056 0.000 2.322 64 Q HA 0.434 4.784 4.340 0.016 0.000 0.265 64 Q C -1.505 174.441 176.000 -0.091 0.000 0.985 64 Q CA -0.698 55.057 55.803 -0.079 0.000 0.849 64 Q CB 2.057 30.720 28.738 -0.125 0.000 1.274 64 Q HN 0.467 nan 8.270 nan 0.000 0.449 65 V N 5.001 124.884 119.914 -0.051 0.000 2.498 65 V HA 0.353 4.483 4.120 0.016 0.000 0.279 65 V C -0.054 176.042 176.094 0.004 0.000 1.048 65 V CA -0.172 62.107 62.300 -0.035 0.000 0.967 65 V CB 1.088 32.906 31.823 -0.009 0.000 0.988 65 V HN 0.735 nan 8.190 nan 0.000 0.473 66 R N 5.218 125.712 120.500 -0.010 0.000 2.360 66 R HA 0.633 4.982 4.340 0.016 0.000 0.318 66 R C -1.272 175.099 176.300 0.118 0.000 0.950 66 R CA -0.632 55.522 56.100 0.090 0.000 0.837 66 R CB 1.339 31.596 30.300 -0.072 0.000 1.165 66 R HN 0.485 nan 8.270 nan 0.000 0.458 70 E N 0.280 120.584 120.200 0.173 0.000 2.313 70 E HA 0.391 4.751 4.350 0.016 0.000 0.272 70 E C 0.003 176.784 176.600 0.300 0.000 1.038 70 E CA -0.272 56.253 56.400 0.209 0.000 0.863 70 E CB 2.574 32.358 29.700 0.140 0.000 1.060 70 E HN 0.189 nan 8.360 nan 0.000 0.402 71 D N 0.510 121.062 120.400 0.253 0.000 3.074 71 D HA -0.050 4.600 4.640 0.016 0.000 0.227 71 D C -0.109 176.401 176.300 0.350 0.000 1.553 71 D CA -0.078 54.087 54.000 0.275 0.000 1.347 71 D CB 0.210 41.089 40.800 0.132 0.000 1.021 71 D HN 0.221 nan 8.370 nan 0.000 0.260 72 N N 1.175 119.989 118.700 0.189 0.000 2.405 72 N HA 0.074 4.824 4.740 0.016 0.000 0.260 72 N C 1.090 176.617 175.510 0.028 0.000 1.152 72 N CA -0.001 53.130 53.050 0.136 0.000 0.948 72 N CB 0.555 39.093 38.487 0.086 0.000 1.111 72 N HN 0.380 nan 8.380 nan 0.000 0.485 73 I N 0.336 120.831 120.570 -0.125 0.000 3.444 73 I HA 0.077 4.256 4.170 0.016 0.000 0.287 73 I C 0.729 176.752 176.117 -0.156 0.000 1.302 73 I CA 0.468 61.586 61.300 -0.304 0.000 1.368 73 I CB -0.091 37.470 38.000 -0.732 0.000 1.048 73 I HN 0.219 nan 8.210 nan 0.000 0.487 74 N N 0.523 119.183 118.700 -0.067 0.000 2.184 74 N HA 0.257 5.007 4.740 0.016 0.000 0.206 74 N C -0.368 175.147 175.510 0.007 0.000 1.151 74 N CA 0.274 53.307 53.050 -0.028 0.000 0.878 74 N CB 1.792 40.271 38.487 -0.013 0.000 1.014 74 N HN 0.147 nan 8.380 nan 0.000 0.512 75 V N 1.421 121.347 119.914 0.021 0.000 2.531 75 V HA 0.333 4.463 4.120 0.016 0.000 0.301 75 V C 0.080 176.205 176.094 0.051 0.000 1.034 75 V CA -0.857 61.464 62.300 0.035 0.000 0.865 75 V CB 2.560 34.404 31.823 0.034 0.000 0.995 75 V HN -0.280 nan 8.190 nan 0.000 0.424 76 V N 4.699 124.645 119.914 0.053 0.000 2.415 76 V HA 0.176 4.306 4.120 0.016 0.000 0.267 76 V C 1.018 177.123 176.094 0.017 0.000 1.042 76 V CA 0.330 62.657 62.300 0.046 0.000 1.000 76 V CB 0.613 32.458 31.823 0.036 0.000 1.015 76 V HN 1.015 nan 8.190 nan 0.000 0.478 77 E N 3.482 123.690 120.200 0.014 0.000 2.476 77 E HA 0.272 4.632 4.350 0.016 0.000 0.199 77 E C 1.573 178.168 176.600 -0.007 0.000 1.021 77 E CA 0.590 56.996 56.400 0.011 0.000 0.907 77 E CB 0.794 30.510 29.700 0.028 0.000 0.974 77 E HN 1.014 nan 8.360 nan 0.000 0.489 78 G N 1.689 110.471 108.800 -0.031 0.000 2.184 78 G HA2 -0.229 3.741 3.960 0.016 0.000 0.206 78 G HA3 -0.229 3.741 3.960 0.016 0.000 0.206 78 G C 0.489 175.358 174.900 -0.052 0.000 0.995 78 G CA 0.090 45.163 45.100 -0.045 0.000 0.651 78 G HN 0.267 nan 8.290 nan 0.000 0.511 79 N N 0.138 118.812 118.700 -0.044 0.000 2.171 79 N HA 0.313 5.063 4.740 0.016 0.000 0.212 79 N C 0.104 175.583 175.510 -0.052 0.000 1.184 79 N CA -0.208 52.820 53.050 -0.037 0.000 0.888 79 N CB 0.665 39.148 38.487 -0.007 0.000 1.038 79 N HN 0.433 nan 8.380 nan 0.000 0.517 80 E N 1.044 121.183 120.200 -0.102 0.000 2.373 80 E HA 0.214 4.573 4.350 0.016 0.000 0.263 80 E C -0.396 176.067 176.600 -0.228 0.000 1.073 80 E CA 0.231 56.550 56.400 -0.134 0.000 0.894 80 E CB 0.728 30.297 29.700 -0.219 0.000 1.008 80 E HN 0.101 nan 8.360 nan 0.000 0.420 81 Q N 1.406 121.135 119.800 -0.118 0.000 2.292 81 Q HA 0.373 4.723 4.340 0.016 0.000 0.270 81 Q C -1.312 174.751 176.000 0.105 0.000 1.024 81 Q CA -0.621 55.122 55.803 -0.100 0.000 0.768 81 Q CB 1.182 29.904 28.738 -0.026 0.000 1.250 81 Q HN 0.357 nan 8.270 nan 0.000 0.447 82 F N 3.498 123.431 119.950 -0.029 0.000 2.385 82 F HA 0.543 5.078 4.527 0.014 0.000 0.360 82 F C -0.024 175.753 175.800 -0.038 0.000 1.122 82 F CA -1.248 56.730 58.000 -0.037 0.000 1.090 82 F CB 0.513 39.489 39.000 -0.041 0.000 1.150 82 F HN 0.324 nan 8.300 nan 0.000 0.472 83 I N 2.134 122.786 120.570 0.137 0.000 2.512 83 I HA 0.245 4.425 4.170 0.016 0.000 0.287 83 I C -0.175 175.948 176.117 0.009 0.000 1.069 83 I CA -0.542 60.787 61.300 0.049 0.000 1.056 83 I CB 2.031 40.040 38.000 0.015 0.000 1.229 83 I HN 0.346 nan 8.210 nan 0.000 0.429 84 S N 3.742 119.439 115.700 -0.005 0.000 2.579 84 S HA 0.428 4.908 4.470 0.016 0.000 0.275 84 S C 0.392 174.965 174.600 -0.045 0.000 1.345 84 S CA -0.670 57.514 58.200 -0.027 0.000 1.031 84 S CB 1.077 64.262 63.200 -0.026 0.000 0.892 84 S HN 0.696 nan 8.310 nan 0.000 0.529 85 A N 1.837 124.630 122.820 -0.046 0.000 2.409 85 A HA 0.415 4.745 4.320 0.016 0.000 0.262 85 A C 1.231 178.781 177.584 -0.057 0.000 1.113 85 A CA -0.365 51.637 52.037 -0.058 0.000 0.790 85 A CB 0.092 19.076 19.000 -0.028 0.000 1.046 85 A HN 0.888 nan 8.150 nan 0.000 0.496 86 S N 1.460 117.106 115.700 -0.090 0.000 2.470 86 S HA 0.161 4.641 4.470 0.016 0.000 0.222 86 S C 0.492 175.065 174.600 -0.046 0.000 1.024 86 S CA 0.654 58.810 58.200 -0.073 0.000 0.931 86 S CB -0.306 62.831 63.200 -0.104 0.000 0.791 86 S HN 0.919 nan 8.310 nan 0.000 0.513 87 K N -0.298 120.070 120.400 -0.053 0.000 2.587 87 K HA 0.596 4.926 4.320 0.016 0.000 0.276 87 K C -1.755 174.879 176.600 0.058 0.000 0.956 87 K CA -0.685 55.609 56.287 0.012 0.000 0.857 87 K CB 1.305 33.817 32.500 0.020 0.000 1.431 87 K HN -0.075 nan 8.250 nan 0.000 0.420 88 S N 1.322 117.097 115.700 0.125 0.000 2.503 88 S HA 0.618 5.098 4.470 0.016 0.000 0.301 88 S C -0.730 173.965 174.600 0.157 0.000 1.087 88 S CA -0.803 57.504 58.200 0.178 0.000 1.042 88 S CB 0.692 64.057 63.200 0.276 0.000 1.043 88 S HN 0.494 nan 8.310 nan 0.000 0.489 89 I N 2.600 123.285 120.570 0.191 0.000 2.476 89 I HA 0.290 4.470 4.170 0.016 0.000 0.281 89 I C -0.642 175.612 176.117 0.229 0.000 1.040 89 I CA -0.583 60.827 61.300 0.183 0.000 1.094 89 I CB 1.577 39.692 38.000 0.192 0.000 1.219 89 I HN 0.276 nan 8.210 nan 0.000 0.450 90 V N 5.083 125.063 119.914 0.110 0.000 2.732 90 V HA 0.094 4.224 4.120 0.016 0.000 0.297 90 V C 0.770 176.947 176.094 0.138 0.000 1.060 90 V CA -0.385 61.958 62.300 0.071 0.000 1.038 90 V CB 0.970 32.742 31.823 -0.085 0.000 1.003 90 V HN 0.605 nan 8.190 nan 0.000 0.481 91 H N 7.003 126.022 119.070 -0.086 0.000 3.064 91 H HA -0.004 4.562 4.556 0.016 0.000 0.329 91 H C -1.382 173.862 175.328 -0.139 0.000 1.020 91 H CA -0.732 55.084 56.048 -0.386 0.000 1.402 91 H CB 1.530 30.914 29.762 -0.631 0.000 1.379 91 H HN 0.427 nan 8.280 nan 0.000 0.594 92 P HA -0.111 nan 4.420 nan 0.000 0.216 92 P C 0.828 178.100 177.300 -0.048 0.000 1.150 92 P CA 1.110 64.089 63.100 -0.202 0.000 0.837 92 P CB 0.302 31.855 31.700 -0.246 0.000 0.786 93 S N -2.119 113.612 115.700 0.053 0.000 2.577 93 S HA 0.049 4.528 4.470 0.016 0.000 0.219 93 S C 0.425 175.135 174.600 0.183 0.000 0.962 93 S CA -0.636 57.654 58.200 0.151 0.000 0.921 93 S CB -1.037 62.279 63.200 0.193 0.000 0.789 93 S HN 0.198 nan 8.310 nan 0.000 0.497 94 Y N 3.706 124.055 120.300 0.081 0.000 2.805 94 Y HA 0.015 4.576 4.550 0.017 0.000 0.331 94 Y C 0.258 176.161 175.900 0.005 0.000 1.241 94 Y CA 0.189 58.301 58.100 0.020 0.000 1.546 94 Y CB 0.246 38.714 38.460 0.012 0.000 1.248 94 Y HN 0.067 nan 8.280 nan 0.000 0.559 95 N N 3.920 122.261 118.700 -0.599 0.000 2.518 95 N HA 0.064 4.814 4.740 0.016 0.000 0.254 95 N C 0.246 175.240 175.510 -0.860 0.000 0.979 95 N CA 0.073 52.778 53.050 -0.575 0.000 0.930 95 N CB 1.290 39.612 38.487 -0.276 0.000 1.152 95 N HN 0.749 nan 8.380 nan 0.000 0.505 96 S N 3.110 118.288 115.700 -0.871 0.000 2.419 96 S HA -0.096 4.383 4.470 0.016 0.000 0.233 96 S C 1.228 175.643 174.600 -0.309 0.000 1.016 96 S CA 0.655 58.511 58.200 -0.574 0.000 0.974 96 S CB -0.077 63.012 63.200 -0.185 0.000 0.786 96 S HN 0.513 nan 8.310 nan 0.000 0.492 97 N N 1.798 120.333 118.700 -0.275 0.000 2.331 97 N HA -0.027 4.723 4.740 0.016 0.000 0.180 97 N C 1.717 177.074 175.510 -0.254 0.000 1.019 97 N CA 1.877 54.800 53.050 -0.212 0.000 0.881 97 N CB -0.402 37.987 38.487 -0.164 0.000 0.972 97 N HN 0.869 nan 8.380 nan 0.000 0.435 98 T N -2.920 111.465 114.554 -0.282 0.000 2.959 98 T HA 0.308 4.668 4.350 0.016 0.000 0.254 98 T C 0.827 175.321 174.700 -0.342 0.000 1.003 98 T CA -0.221 61.698 62.100 -0.302 0.000 0.950 98 T CB 0.489 69.238 68.868 -0.198 0.000 1.090 98 T HN 0.087 nan 8.240 nan 0.000 0.503 99 L N 0.345 121.404 121.223 -0.274 0.000 4.351 99 L HA -0.141 4.208 4.340 0.016 0.000 0.410 99 L C -0.085 176.825 176.870 0.068 0.000 1.150 99 L CA 0.011 54.802 54.840 -0.081 0.000 0.961 99 L CB -2.254 39.699 42.059 -0.177 0.000 2.130 99 L HN 0.391 nan 8.230 nan 0.000 0.787 100 N N 2.267 120.959 118.700 -0.013 0.000 2.497 100 N HA 0.146 4.896 4.740 0.016 0.000 0.268 100 N C 0.733 176.297 175.510 0.090 0.000 1.171 100 N CA 0.620 53.699 53.050 0.048 0.000 0.948 100 N CB 0.297 38.785 38.487 0.001 0.000 1.069 100 N HN 0.244 nan 8.380 nan 0.000 0.460 101 N N 1.272 120.030 118.700 0.097 0.000 2.756 101 N HA -0.218 4.531 4.740 0.016 0.000 0.248 101 N C -1.266 174.237 175.510 -0.011 0.000 1.062 101 N CA 0.381 53.394 53.050 -0.060 0.000 0.696 101 N CB -1.054 37.356 38.487 -0.128 0.000 0.946 101 N HN 0.650 nan 8.380 nan 0.000 0.548 102 D N 1.406 121.857 120.400 0.085 0.000 2.600 102 D HA 0.385 5.035 4.640 0.016 0.000 0.226 102 D C 0.094 176.322 176.300 -0.119 0.000 1.119 102 D CA 0.153 54.214 54.000 0.102 0.000 1.051 102 D CB -0.250 40.709 40.800 0.264 0.000 1.106 102 D HN 0.522 nan 8.370 nan 0.000 0.491 103 I N 2.067 122.483 120.570 -0.256 0.000 2.752 103 I HA 0.412 4.592 4.170 0.016 0.000 0.295 103 I C -1.635 174.438 176.117 -0.074 0.000 1.219 103 I CA -0.926 60.245 61.300 -0.214 0.000 1.030 103 I CB 1.558 39.314 38.000 -0.406 0.000 1.259 103 I HN 0.169 nan 8.210 nan 0.000 0.423 104 M N 6.746 126.388 119.600 0.069 0.000 2.470 104 M HA 0.588 5.078 4.480 0.016 0.000 0.285 104 M C -2.331 174.113 176.300 0.240 0.000 1.213 104 M CA -0.760 54.655 55.300 0.191 0.000 0.901 104 M CB 2.377 35.029 32.600 0.087 0.000 1.718 104 M HN 0.472 nan 8.290 nan 0.000 0.469 105 L N 3.205 124.595 121.223 0.278 0.000 2.325 105 L HA 0.696 5.046 4.340 0.016 0.000 0.278 105 L C -1.056 176.013 176.870 0.331 0.000 1.023 105 L CA -0.727 54.269 54.840 0.260 0.000 0.811 105 L CB 2.094 44.209 42.059 0.092 0.000 1.249 105 L HN 0.706 nan 8.230 nan 0.000 0.431 106 I N 2.953 123.724 120.570 0.335 0.000 2.466 106 I HA 0.344 4.524 4.170 0.016 0.000 0.289 106 I C -0.394 175.703 176.117 -0.034 0.000 1.026 106 I CA -0.615 60.788 61.300 0.170 0.000 1.078 106 I CB 2.072 40.130 38.000 0.097 0.000 1.249 106 I HN 0.489 nan 8.210 nan 0.000 0.429 107 K N 6.616 126.802 120.400 -0.357 0.000 2.156 107 K HA 0.596 4.925 4.320 0.016 0.000 0.271 107 K C -0.924 175.403 176.600 -0.455 0.000 0.995 107 K CA -0.603 55.145 56.287 -0.898 0.000 0.890 107 K CB 1.147 32.893 32.500 -1.257 0.000 1.073 107 K HN 0.535 nan 8.250 nan 0.000 0.454 108 L N 4.227 125.202 121.223 -0.412 0.000 2.371 108 L HA 0.179 4.529 4.340 0.016 0.000 0.272 108 L C 1.490 178.241 176.870 -0.197 0.000 1.124 108 L CA -0.222 54.485 54.840 -0.222 0.000 0.816 108 L CB 0.922 42.887 42.059 -0.157 0.000 1.129 108 L HN 0.770 nan 8.230 nan 0.000 0.448 109 K N 1.124 121.450 120.400 -0.124 0.000 2.147 109 K HA -0.096 4.233 4.320 0.016 0.000 0.205 109 K C 0.383 176.933 176.600 -0.084 0.000 1.049 109 K CA 1.067 57.297 56.287 -0.095 0.000 0.936 109 K CB 0.253 32.717 32.500 -0.059 0.000 0.722 109 K HN 0.767 nan 8.250 nan 0.000 0.446 110 S N -1.218 114.436 115.700 -0.076 0.000 2.549 110 S HA 0.650 5.130 4.470 0.016 0.000 0.280 110 S C -0.809 173.755 174.600 -0.060 0.000 1.109 110 S CA -0.981 57.184 58.200 -0.059 0.000 0.905 110 S CB 1.898 65.077 63.200 -0.036 0.000 1.081 110 S HN 0.184 nan 8.310 nan 0.000 0.477 111 A N 1.788 124.579 122.820 -0.049 0.000 2.548 111 A HA 0.587 4.916 4.320 0.016 0.000 0.247 111 A C 0.909 178.481 177.584 -0.019 0.000 1.067 111 A CA 0.073 52.089 52.037 -0.035 0.000 0.757 111 A CB -0.845 18.145 19.000 -0.018 0.000 0.996 111 A HN 1.725 nan 8.150 nan 0.000 0.504 112 A N 2.857 125.671 122.820 -0.010 0.000 2.483 112 A HA 0.427 4.757 4.320 0.016 0.000 0.238 112 A C 0.891 178.479 177.584 0.007 0.000 1.070 112 A CA 0.496 52.535 52.037 0.004 0.000 0.770 112 A CB 0.061 19.073 19.000 0.020 0.000 1.008 112 A HN 1.293 nan 8.150 nan 0.000 0.497 113 S N 2.043 117.745 115.700 0.004 0.000 2.409 113 S HA 0.435 4.915 4.470 0.016 0.000 0.308 113 S C -0.061 174.547 174.600 0.012 0.000 1.080 113 S CA -0.527 57.676 58.200 0.004 0.000 1.081 113 S CB -1.024 62.173 63.200 -0.005 0.000 1.009 113 S HN 0.477 nan 8.310 nan 0.000 0.502 114 L N 5.379 126.613 121.223 0.020 0.000 2.426 114 L HA 0.449 4.798 4.340 0.016 0.000 0.271 114 L C 0.439 177.323 176.870 0.023 0.000 1.169 114 L CA -0.407 54.450 54.840 0.028 0.000 0.836 114 L CB 0.248 42.329 42.059 0.036 0.000 1.112 114 L HN 0.802 nan 8.230 nan 0.000 0.465 115 N N -1.471 117.244 118.700 0.026 0.000 3.387 115 N HA 0.103 4.852 4.740 0.016 0.000 0.294 115 N C 0.301 175.826 175.510 0.025 0.000 1.519 115 N CA -0.235 52.828 53.050 0.021 0.000 0.875 115 N CB 0.343 38.837 38.487 0.012 0.000 1.657 115 N HN 0.336 nan 8.380 nan 0.000 0.527 116 S N -0.256 115.456 115.700 0.020 0.000 2.374 116 S HA -0.222 4.258 4.470 0.016 0.000 0.227 116 S C 1.409 176.022 174.600 0.022 0.000 1.037 116 S CA 1.331 59.544 58.200 0.021 0.000 1.024 116 S CB -0.456 62.753 63.200 0.015 0.000 0.861 116 S HN 0.602 nan 8.310 nan 0.000 0.456 117 R N -0.031 120.481 120.500 0.019 0.000 2.312 117 R HA 0.399 4.748 4.340 0.016 0.000 0.205 117 R C -0.719 175.596 176.300 0.025 0.000 0.904 117 R CA 0.166 56.276 56.100 0.017 0.000 1.052 117 R CB 0.760 31.069 30.300 0.014 0.000 1.014 117 R HN 0.285 nan 8.270 nan 0.000 0.503 118 V N 0.851 120.785 119.914 0.034 0.000 2.439 118 V HA 0.620 4.749 4.120 0.016 0.000 0.277 118 V C -0.902 175.229 176.094 0.062 0.000 1.008 118 V CA -0.780 61.548 62.300 0.048 0.000 0.846 118 V CB 1.304 33.151 31.823 0.040 0.000 1.031 118 V HN 0.152 nan 8.190 nan 0.000 0.441 119 A N 3.175 126.048 122.820 0.088 0.000 2.454 119 A HA 0.951 5.281 4.320 0.016 0.000 0.302 119 A C -0.004 177.675 177.584 0.159 0.000 1.079 119 A CA -0.327 51.776 52.037 0.110 0.000 0.731 119 A CB 2.058 21.125 19.000 0.112 0.000 1.299 119 A HN 0.940 nan 8.150 nan 0.000 0.413 120 S N 0.404 116.181 115.700 0.128 0.000 2.632 120 S HA 0.665 5.145 4.470 0.016 0.000 0.271 120 S C -0.263 174.392 174.600 0.093 0.000 1.260 120 S CA -0.309 57.965 58.200 0.124 0.000 1.010 120 S CB 0.922 64.173 63.200 0.085 0.000 0.965 120 S HN 1.188 nan 8.310 nan 0.000 0.534 121 I N 1.751 122.328 120.570 0.012 0.000 2.412 121 I HA 0.459 4.639 4.170 0.016 0.000 0.296 121 I C 0.192 176.251 176.117 -0.096 0.000 0.987 121 I CA -0.146 61.053 61.300 -0.169 0.000 1.180 121 I CB 1.795 39.462 38.000 -0.554 0.000 1.340 121 I HN 0.830 nan 8.210 nan 0.000 0.455 122 S N 6.873 122.520 115.700 -0.089 0.000 2.533 122 S HA 0.397 4.877 4.470 0.016 0.000 0.282 122 S C -0.012 174.558 174.600 -0.049 0.000 1.304 122 S CA -0.494 57.675 58.200 -0.050 0.000 1.063 122 S CB -0.083 63.092 63.200 -0.041 0.000 0.881 122 S HN 0.521 nan 8.310 nan 0.000 0.493 123 L N 6.291 127.500 121.223 -0.024 0.000 2.452 123 L HA 0.333 4.682 4.340 0.016 0.000 0.267 123 L C -1.950 174.914 176.870 -0.009 0.000 1.188 123 L CA -1.966 52.870 54.840 -0.007 0.000 0.821 123 L CB 0.085 42.148 42.059 0.007 0.000 1.102 123 L HN 0.477 nan 8.230 nan 0.000 0.470 124 P HA 0.137 nan 4.420 nan 0.000 0.274 124 P C -0.527 176.770 177.300 -0.005 0.000 1.231 124 P CA -0.446 62.648 63.100 -0.009 0.000 0.790 124 P CB 0.810 32.508 31.700 -0.005 0.000 0.951 128 c N 1.277 119.847 118.600 -0.050 0.000 2.705 128 c HA 0.944 5.524 4.570 0.016 0.000 0.311 128 c C 1.254 175.282 174.090 -0.104 0.000 1.576 128 c CA 0.455 56.738 56.329 -0.077 0.000 2.161 128 c CB 0.177 42.640 42.510 -0.077 0.000 2.032 128 c HN 1.218 nan 8.230 nan 0.000 0.616 129 A N 0.424 123.146 122.820 -0.163 0.000 2.413 129 A HA 0.742 5.071 4.320 0.016 0.000 0.307 129 A C -0.103 177.373 177.584 -0.181 0.000 1.087 129 A CA -0.215 51.718 52.037 -0.173 0.000 0.750 129 A CB 1.018 19.890 19.000 -0.213 0.000 1.296 129 A HN 1.028 nan 8.150 nan 0.000 0.423 133 G N 0.267 109.030 108.800 -0.062 0.000 2.241 133 G HA2 -0.115 3.855 3.960 0.016 0.000 0.244 133 G HA3 -0.115 3.855 3.960 0.016 0.000 0.244 133 G C 0.571 175.435 174.900 -0.061 0.000 0.998 133 G CA 0.746 45.812 45.100 -0.056 0.000 0.621 133 G HN 1.786 nan 8.290 nan 0.000 0.519 134 T N 3.244 117.753 114.554 -0.076 0.000 2.902 134 T HA 0.418 4.778 4.350 0.016 0.000 0.301 134 T C 0.343 175.001 174.700 -0.071 0.000 1.012 134 T CA 0.187 62.242 62.100 -0.074 0.000 1.151 134 T CB 1.178 69.987 68.868 -0.098 0.000 0.946 134 T HN 0.281 nan 8.240 nan 0.000 0.542 135 Q N 1.667 121.439 119.800 -0.047 0.000 2.288 135 Q HA 0.347 4.697 4.340 0.016 0.000 0.254 135 Q C -0.328 175.655 176.000 -0.030 0.000 0.932 135 Q CA -0.092 55.692 55.803 -0.031 0.000 0.902 135 Q CB 1.014 29.751 28.738 -0.002 0.000 1.203 135 Q HN 0.736 nan 8.270 nan 0.000 0.415 136 c N 1.779 120.363 118.600 -0.027 0.000 2.913 136 c HA 0.669 5.249 4.570 0.016 0.000 0.322 136 c C -0.444 173.652 174.090 0.011 0.000 1.292 136 c CA -0.855 55.460 56.329 -0.023 0.000 1.649 136 c CB 1.442 43.920 42.510 -0.054 0.000 2.139 136 c HN 0.766 nan 8.230 nan 0.000 0.475 137 L N 2.082 123.319 121.223 0.024 0.000 2.325 137 L HA 0.729 5.079 4.340 0.016 0.000 0.281 137 L C -0.925 175.962 176.870 0.029 0.000 1.004 137 L CA 0.008 54.876 54.840 0.047 0.000 0.823 137 L CB 0.492 42.602 42.059 0.085 0.000 1.236 137 L HN 0.578 nan 8.230 nan 0.000 0.415 138 I N 4.288 124.859 120.570 0.002 0.000 2.433 138 I HA 0.661 4.841 4.170 0.016 0.000 0.292 138 I C -0.312 175.782 176.117 -0.039 0.000 1.001 138 I CA -0.365 60.932 61.300 -0.004 0.000 1.119 138 I CB 1.921 39.914 38.000 -0.012 0.000 1.289 138 I HN 0.725 nan 8.210 nan 0.000 0.438 139 S N 3.375 119.048 115.700 -0.046 0.000 2.579 139 S HA 1.006 5.486 4.470 0.016 0.000 0.272 139 S C -0.562 173.939 174.600 -0.165 0.000 1.141 139 S CA -0.692 57.410 58.200 -0.163 0.000 0.843 139 S CB 2.483 65.543 63.200 -0.234 0.000 1.122 139 S HN 1.144 nan 8.310 nan 0.000 0.468 140 G N -0.162 108.455 108.800 -0.305 0.000 2.316 140 G HA2 0.394 4.364 3.960 0.016 0.000 0.296 140 G HA3 0.394 4.364 3.960 0.016 0.000 0.296 140 G C -1.473 173.242 174.900 -0.307 0.000 1.399 140 G CA -0.805 44.144 45.100 -0.251 0.000 0.833 140 G HN 0.656 nan 8.290 nan 0.000 0.565 141 W N 1.295 122.573 121.300 -0.037 0.000 3.015 141 W HA 0.424 5.096 4.660 0.020 0.000 0.429 141 W C 0.926 177.504 176.519 0.098 0.000 0.976 141 W CA -0.154 57.142 57.345 -0.081 0.000 2.086 141 W CB 0.914 30.156 29.460 -0.362 0.000 1.125 141 W HN 0.791 nan 8.180 nan 0.000 0.721 142 G N 1.077 110.062 108.800 0.309 0.000 2.563 142 G HA2 0.003 3.973 3.960 0.016 0.000 0.283 142 G HA3 0.003 3.973 3.960 0.016 0.000 0.283 142 G C -0.050 174.849 174.900 -0.000 0.000 1.309 142 G CA -0.458 44.837 45.100 0.324 0.000 1.022 142 G HN -0.030 nan 8.290 nan 0.000 0.501 143 N N -1.080 117.428 118.700 -0.319 0.000 2.395 143 N HA 0.036 4.786 4.740 0.016 0.000 0.246 143 N C 1.344 176.704 175.510 -0.250 0.000 1.246 143 N CA 0.832 53.499 53.050 -0.639 0.000 0.879 143 N CB 0.976 39.090 38.487 -0.621 0.000 1.098 143 N HN 0.469 nan 8.380 nan 0.000 0.444 144 T N -1.249 113.172 114.554 -0.220 0.000 3.044 144 T HA 0.251 4.611 4.350 0.016 0.000 0.260 144 T C 0.220 174.874 174.700 -0.076 0.000 1.019 144 T CA -0.079 61.958 62.100 -0.106 0.000 0.921 144 T CB 0.042 68.866 68.868 -0.074 0.000 1.053 144 T HN 0.304 nan 8.240 nan 0.000 0.533 145 K N 1.196 121.540 120.400 -0.093 0.000 2.164 145 K HA 0.485 4.815 4.320 0.016 0.000 0.258 145 K C 0.800 177.380 176.600 -0.034 0.000 0.951 145 K CA -0.361 55.894 56.287 -0.053 0.000 0.844 145 K CB 1.984 34.454 32.500 -0.049 0.000 1.099 145 K HN 0.047 nan 8.250 nan 0.000 0.435 146 S N 1.466 117.158 115.700 -0.013 0.000 2.377 146 S HA -0.078 4.402 4.470 0.016 0.000 0.223 146 S C 0.780 175.385 174.600 0.008 0.000 1.030 146 S CA 0.921 59.122 58.200 0.003 0.000 0.970 146 S CB 0.166 63.371 63.200 0.008 0.000 0.830 146 S HN 0.622 nan 8.310 nan 0.000 0.473 147 S N -0.088 115.615 115.700 0.005 0.000 2.552 147 S HA 0.651 5.131 4.470 0.016 0.000 0.314 147 S C 0.103 174.707 174.600 0.007 0.000 1.099 147 S CA 0.248 58.454 58.200 0.010 0.000 1.070 147 S CB 0.674 63.880 63.200 0.011 0.000 0.998 147 S HN 1.345 nan 8.310 nan 0.000 0.474 148 G N 2.557 111.365 108.800 0.013 0.000 2.660 148 G HA2 0.173 4.143 3.960 0.016 0.000 0.247 148 G HA3 0.173 4.143 3.960 0.016 0.000 0.247 148 G C -0.331 174.571 174.900 0.005 0.000 1.328 148 G CA -0.213 44.896 45.100 0.015 0.000 0.884 148 G HN 2.198 nan 8.290 nan 0.000 0.531 149 T N -3.423 111.139 114.554 0.013 0.000 2.952 149 T HA 0.810 5.170 4.350 0.016 0.000 0.305 149 T C -0.490 174.209 174.700 -0.003 0.000 1.064 149 T CA 0.399 62.498 62.100 -0.002 0.000 1.008 149 T CB 1.904 70.851 68.868 0.131 0.000 1.078 149 T HN 2.269 nan 8.240 nan 0.000 0.459 150 S N 2.059 117.681 115.700 -0.129 0.000 2.599 150 S HA 0.499 4.979 4.470 0.016 0.000 0.269 150 S C -1.871 172.639 174.600 -0.151 0.000 1.135 150 S CA -0.753 57.426 58.200 -0.036 0.000 1.027 150 S CB 0.424 63.614 63.200 -0.015 0.000 1.129 150 S HN 0.643 nan 8.310 nan 0.000 0.458 151 Y N 4.791 125.127 120.300 0.060 0.000 2.323 151 Y HA 0.536 5.095 4.550 0.015 0.000 0.331 151 Y C -1.566 174.380 175.900 0.076 0.000 1.092 151 Y CA -1.497 56.651 58.100 0.080 0.000 1.150 151 Y CB 1.020 39.537 38.460 0.094 0.000 1.200 151 Y HN 0.493 nan 8.280 nan 0.000 0.472 152 P HA 0.187 nan 4.420 nan 0.000 0.278 152 P C -0.579 176.845 177.300 0.208 0.000 1.258 152 P CA -0.326 62.863 63.100 0.149 0.000 0.811 152 P CB 1.839 33.595 31.700 0.095 0.000 1.063 153 D N -0.633 119.869 120.400 0.170 0.000 2.388 153 D HA 0.048 4.698 4.640 0.016 0.000 0.208 153 D C 0.815 177.303 176.300 0.314 0.000 1.035 153 D CA 0.586 54.694 54.000 0.180 0.000 0.875 153 D CB 0.491 41.349 40.800 0.096 0.000 0.984 153 D HN 0.243 nan 8.370 nan 0.000 0.508 154 V N -0.283 119.782 119.914 0.252 0.000 2.997 154 V HA 0.396 4.526 4.120 0.016 0.000 0.311 154 V C 0.189 176.304 176.094 0.035 0.000 1.066 154 V CA -1.156 61.288 62.300 0.241 0.000 1.039 154 V CB 1.524 33.406 31.823 0.097 0.000 1.081 154 V HN -0.150 nan 8.190 nan 0.000 0.467 155 L N 2.922 123.993 121.223 -0.254 0.000 2.410 155 L HA 0.419 4.769 4.340 0.016 0.000 0.273 155 L C 0.245 176.838 176.870 -0.462 0.000 1.152 155 L CA 0.576 54.939 54.840 -0.795 0.000 0.855 155 L CB 0.079 41.614 42.059 -0.874 0.000 1.129 155 L HN 0.739 nan 8.230 nan 0.000 0.463 156 K N 3.802 123.917 120.400 -0.474 0.000 2.156 156 K HA 0.542 4.872 4.320 0.016 0.000 0.250 156 K C -1.162 175.178 176.600 -0.433 0.000 0.955 156 K CA -0.458 55.606 56.287 -0.372 0.000 0.855 156 K CB 1.747 34.102 32.500 -0.240 0.000 1.101 156 K HN 0.585 nan 8.250 nan 0.000 0.434 157 c N 1.786 120.028 118.600 -0.597 0.000 2.634 157 c HA 0.664 5.243 4.570 0.016 0.000 0.313 157 c C -1.009 172.760 174.090 -0.535 0.000 1.198 157 c CA -0.846 55.101 56.329 -0.636 0.000 1.605 157 c CB 1.297 43.276 42.510 -0.885 0.000 2.196 157 c HN 0.761 nan 8.230 nan 0.000 0.486 158 L N 2.807 123.925 121.223 -0.175 0.000 2.470 158 L HA 0.519 4.869 4.340 0.016 0.000 0.268 158 L C -0.639 176.312 176.870 0.134 0.000 0.964 158 L CA -0.175 54.695 54.840 0.051 0.000 0.839 158 L CB 1.077 43.173 42.059 0.061 0.000 1.276 158 L HN 0.641 nan 8.230 nan 0.000 0.403 159 K N 3.773 124.312 120.400 0.231 0.000 2.258 159 K HA 0.823 5.153 4.320 0.016 0.000 0.284 159 K C -1.141 175.590 176.600 0.219 0.000 1.051 159 K CA -0.131 56.268 56.287 0.186 0.000 0.923 159 K CB 1.065 33.673 32.500 0.180 0.000 1.046 159 K HN 0.794 nan 8.250 nan 0.000 0.474 160 A N 5.729 128.609 122.820 0.100 0.000 2.488 160 A HA 0.523 4.853 4.320 0.016 0.000 0.298 160 A C -2.820 174.686 177.584 -0.129 0.000 1.044 160 A CA -1.423 50.602 52.037 -0.020 0.000 0.693 160 A CB 1.628 20.627 19.000 -0.002 0.000 1.272 160 A HN 0.501 nan 8.150 nan 0.000 0.402 161 P HA 0.443 nan 4.420 nan 0.000 0.281 161 P C -0.415 176.805 177.300 -0.134 0.000 1.249 161 P CA -0.263 62.736 63.100 -0.168 0.000 0.810 161 P CB 0.827 32.415 31.700 -0.187 0.000 1.008 162 I N 1.989 122.506 120.570 -0.088 0.000 2.556 162 I HA 0.073 4.253 4.170 0.016 0.000 0.284 162 I C 0.880 176.981 176.117 -0.026 0.000 1.114 162 I CA -0.095 61.185 61.300 -0.034 0.000 1.418 162 I CB -0.007 37.913 38.000 -0.134 0.000 1.394 162 I HN 0.126 nan 8.210 nan 0.000 0.552 163 L N 5.244 126.486 121.223 0.033 0.000 2.375 163 L HA 0.308 4.658 4.340 0.016 0.000 0.268 163 L C 0.680 177.569 176.870 0.032 0.000 1.058 163 L CA -0.644 54.205 54.840 0.014 0.000 0.803 163 L CB 1.520 43.593 42.059 0.024 0.000 1.212 163 L HN 0.689 nan 8.230 nan 0.000 0.451 164 S N -0.665 115.044 115.700 0.014 0.000 2.563 164 S HA -0.027 4.453 4.470 0.016 0.000 0.284 164 S C 0.539 175.164 174.600 0.041 0.000 1.331 164 S CA -0.606 57.605 58.200 0.018 0.000 1.047 164 S CB 0.778 63.983 63.200 0.009 0.000 0.859 164 S HN 0.584 nan 8.310 nan 0.000 0.514 165 D N 1.855 122.282 120.400 0.045 0.000 2.182 165 D HA -0.100 4.550 4.640 0.016 0.000 0.201 165 D C 2.214 178.546 176.300 0.053 0.000 0.986 165 D CA 1.815 55.853 54.000 0.062 0.000 0.847 165 D CB -0.476 40.358 40.800 0.058 0.000 0.942 165 D HN 0.773 nan 8.370 nan 0.000 0.467 166 S N -0.176 115.546 115.700 0.035 0.000 2.414 166 S HA -0.100 4.379 4.470 0.016 0.000 0.227 166 S C 2.020 176.634 174.600 0.024 0.000 1.022 166 S CA 1.114 59.331 58.200 0.030 0.000 0.958 166 S CB -0.280 62.932 63.200 0.019 0.000 0.797 166 S HN 0.236 nan 8.310 nan 0.000 0.493 167 S N 0.430 116.141 115.700 0.019 0.000 2.461 167 S HA -0.037 4.443 4.470 0.016 0.000 0.228 167 S C 1.999 176.604 174.600 0.007 0.000 1.005 167 S CA 0.534 58.737 58.200 0.005 0.000 0.942 167 S CB -1.136 62.064 63.200 0.000 0.000 0.776 167 S HN 0.651 nan 8.310 nan 0.000 0.514 168 c N 2.300 120.926 118.600 0.043 0.000 2.462 168 c HA 0.065 4.644 4.570 0.016 0.000 0.278 168 c C 2.673 176.830 174.090 0.112 0.000 1.253 168 c CA 1.096 57.475 56.329 0.083 0.000 1.713 168 c CB -1.094 41.480 42.510 0.106 0.000 2.049 168 c HN 0.636 nan 8.230 nan 0.000 0.477 169 K N 0.648 121.107 120.400 0.097 0.000 2.211 169 K HA -0.065 4.265 4.320 0.016 0.000 0.203 169 K C 2.069 178.707 176.600 0.065 0.000 1.050 169 K CA 1.672 58.024 56.287 0.109 0.000 0.945 169 K CB -0.158 32.394 32.500 0.085 0.000 0.732 169 K HN 0.507 nan 8.250 nan 0.000 0.451 170 S N 1.053 116.764 115.700 0.017 0.000 2.428 170 S HA -0.054 4.426 4.470 0.016 0.000 0.230 170 S C 2.109 176.665 174.600 -0.073 0.000 1.014 170 S CA 0.910 59.102 58.200 -0.014 0.000 0.957 170 S CB -0.009 63.180 63.200 -0.018 0.000 0.784 170 S HN 0.377 nan 8.310 nan 0.000 0.499 171 A N 0.553 123.280 122.820 -0.156 0.000 1.929 171 A HA 0.081 4.411 4.320 0.016 0.000 0.216 171 A C 0.430 177.694 177.584 -0.533 0.000 1.176 171 A CA 0.828 52.613 52.037 -0.421 0.000 0.628 171 A CB -0.324 18.285 19.000 -0.652 0.000 0.816 171 A HN 0.533 nan 8.150 nan 0.000 0.444 172 Y N -0.707 119.640 120.300 0.078 0.000 2.511 172 Y HA 0.352 4.912 4.550 0.016 0.000 0.356 172 Y C -2.780 173.188 175.900 0.113 0.000 1.002 172 Y CA -3.543 54.638 58.100 0.135 0.000 1.127 172 Y CB -0.037 38.576 38.460 0.255 0.000 1.137 172 Y HN 0.081 nan 8.280 nan 0.000 0.652 173 P HA 0.036 nan 4.420 nan 0.000 0.262 173 P C 1.089 178.459 177.300 0.117 0.000 1.182 173 P CA 1.673 64.842 63.100 0.114 0.000 0.761 173 P CB 0.687 32.428 31.700 0.068 0.000 0.795 174 G N 2.999 111.858 108.800 0.098 0.000 2.175 174 G HA2 -0.333 3.636 3.960 0.016 0.000 0.265 174 G HA3 -0.333 3.636 3.960 0.016 0.000 0.265 174 G C 0.748 175.700 174.900 0.087 0.000 0.979 174 G CA 0.269 45.414 45.100 0.075 0.000 0.663 174 G HN 0.607 nan 8.290 nan 0.000 0.533 175 Q N -1.054 118.837 119.800 0.152 0.000 2.246 175 Q HA 0.310 4.660 4.340 0.016 0.000 0.222 175 Q C 0.550 176.692 176.000 0.236 0.000 0.851 175 Q CA -0.102 55.794 55.803 0.154 0.000 0.945 175 Q CB 0.931 29.791 28.738 0.203 0.000 1.122 175 Q HN 0.500 nan 8.270 nan 0.000 0.508 176 I N 2.368 123.075 120.570 0.229 0.000 2.331 176 I HA 0.165 4.345 4.170 0.016 0.000 0.292 176 I C 0.823 177.026 176.117 0.144 0.000 0.998 176 I CA -0.034 61.395 61.300 0.215 0.000 1.267 176 I CB 0.964 39.076 38.000 0.186 0.000 1.386 176 I HN 0.017 nan 8.210 nan 0.000 0.476 177 T N 1.203 115.840 114.554 0.138 0.000 2.923 177 T HA 0.271 4.631 4.350 0.016 0.000 0.281 177 T C 1.218 175.976 174.700 0.095 0.000 0.995 177 T CA -0.354 61.805 62.100 0.098 0.000 0.985 177 T CB 1.100 70.019 68.868 0.086 0.000 1.114 177 T HN 0.565 nan 8.240 nan 0.000 0.548 178 S N 0.234 115.975 115.700 0.068 0.000 2.500 178 S HA -0.091 4.389 4.470 0.016 0.000 0.239 178 S C 1.088 175.731 174.600 0.071 0.000 0.989 178 S CA 0.325 58.560 58.200 0.058 0.000 0.951 178 S CB -0.643 62.571 63.200 0.024 0.000 0.759 178 S HN 0.693 nan 8.310 nan 0.000 0.523 179 N N 0.774 119.530 118.700 0.094 0.000 2.268 179 N HA 0.355 5.105 4.740 0.016 0.000 0.204 179 N C -0.351 175.281 175.510 0.202 0.000 1.124 179 N CA 0.283 53.420 53.050 0.145 0.000 0.838 179 N CB 0.157 38.749 38.487 0.175 0.000 0.994 179 N HN 0.520 nan 8.380 nan 0.000 0.489 180 M N 0.256 119.961 119.600 0.175 0.000 2.518 180 M HA 0.457 4.947 4.480 0.016 0.000 0.300 180 M C -1.248 175.172 176.300 0.200 0.000 1.175 180 M CA -1.032 54.346 55.300 0.129 0.000 0.890 180 M CB 2.520 35.172 32.600 0.087 0.000 1.710 180 M HN -0.044 nan 8.290 nan 0.000 0.453 181 F N -0.842 119.145 119.950 0.062 0.000 2.613 181 F HA 0.834 5.369 4.527 0.014 0.000 0.310 181 F C -1.365 174.479 175.800 0.075 0.000 1.085 181 F CA -1.223 56.811 58.000 0.056 0.000 0.945 181 F CB 0.767 39.797 39.000 0.051 0.000 1.298 181 F HN 0.470 nan 8.300 nan 0.000 0.455 182 c N 2.149 120.875 118.600 0.210 0.000 2.364 182 c HA 0.919 5.498 4.570 0.016 0.000 0.356 182 c C 0.141 174.404 174.090 0.289 0.000 1.201 182 c CA -0.058 56.359 56.329 0.147 0.000 2.227 182 c CB 0.626 43.195 42.510 0.098 0.000 2.387 182 c HN 1.049 nan 8.230 nan 0.000 0.546 183 A N 2.105 125.079 122.820 0.257 0.000 2.476 183 A HA 0.643 4.973 4.320 0.016 0.000 0.280 183 A C -1.494 176.131 177.584 0.069 0.000 1.081 183 A CA -0.353 51.753 52.037 0.115 0.000 0.753 183 A CB 0.310 19.305 19.000 -0.008 0.000 1.248 183 A HN 0.793 nan 8.150 nan 0.000 0.424 184 Y N 2.709 123.040 120.300 0.052 0.000 2.341 184 Y HA 0.331 4.890 4.550 0.014 0.000 0.340 184 Y C 1.251 177.167 175.900 0.026 0.000 0.997 184 Y CA -0.464 57.656 58.100 0.034 0.000 1.149 184 Y CB 1.359 39.838 38.460 0.030 0.000 1.171 184 Y HN 0.641 nan 8.280 nan 0.000 0.494 185 L N 1.962 123.262 121.223 0.128 0.000 2.376 185 L HA -0.121 4.228 4.340 0.016 0.000 0.219 185 L C 1.167 178.080 176.870 0.071 0.000 1.133 185 L CA 0.991 55.873 54.840 0.071 0.000 0.816 185 L CB -0.143 41.937 42.059 0.034 0.000 0.933 185 L HN 0.712 nan 8.230 nan 0.000 0.449 186 E N 0.373 120.632 120.200 0.098 0.000 2.347 186 E HA 0.129 4.489 4.350 0.016 0.000 0.196 186 E C 0.895 177.528 176.600 0.055 0.000 1.008 186 E CA 0.562 57.000 56.400 0.064 0.000 0.852 186 E CB -0.069 29.665 29.700 0.057 0.000 0.783 186 E HN 0.342 nan 8.360 nan 0.000 0.505 187 G N 1.565 110.416 108.800 0.085 0.000 3.409 187 G HA2 -0.171 3.799 3.960 0.016 0.000 0.686 187 G HA3 -0.171 3.799 3.960 0.016 0.000 0.686 187 G C -0.938 173.987 174.900 0.042 0.000 1.017 187 G CA -0.517 44.624 45.100 0.068 0.000 0.854 187 G HN 0.107 nan 8.290 nan 0.000 0.508 188 K N 0.589 121.005 120.400 0.028 0.000 7.156 188 K HA -0.052 4.278 4.320 0.016 0.000 0.723 188 K C -0.480 176.224 176.600 0.174 0.000 2.501 188 K CA 1.570 57.893 56.287 0.061 0.000 1.807 188 K CB -0.183 32.280 32.500 -0.062 0.000 1.947 188 K HN 1.124 nan 8.250 nan 0.000 0.300 189 D N -0.107 120.374 120.400 0.134 0.000 2.755 189 D HA 0.270 4.920 4.640 0.016 0.000 0.277 189 D C -0.882 175.490 176.300 0.120 0.000 1.261 189 D CA 0.215 54.304 54.000 0.149 0.000 0.759 189 D CB 1.273 42.144 40.800 0.118 0.000 1.279 189 D HN 0.352 nan 8.370 nan 0.000 0.420 190 S N -0.405 115.384 115.700 0.149 0.000 2.686 190 S HA 0.807 5.287 4.470 0.016 0.000 0.270 190 S C 0.060 174.706 174.600 0.077 0.000 1.194 190 S CA -0.395 57.877 58.200 0.120 0.000 0.990 190 S CB 1.496 64.810 63.200 0.190 0.000 1.029 190 S HN 0.743 nan 8.310 nan 0.000 0.560 191 c N -0.719 117.927 118.600 0.077 0.000 3.293 191 c HA 0.457 5.036 4.570 0.016 0.000 0.362 191 c C -0.978 173.182 174.090 0.116 0.000 1.539 191 c CA -0.524 55.846 56.329 0.068 0.000 1.201 191 c CB 0.947 43.473 42.510 0.027 0.000 1.770 191 c HN 1.058 nan 8.230 nan 0.000 0.440 192 Q N 0.402 120.281 119.800 0.131 0.000 2.315 192 Q HA 0.376 4.726 4.340 0.016 0.000 0.289 192 Q C 1.126 177.322 176.000 0.327 0.000 1.044 192 Q CA 1.847 57.777 55.803 0.211 0.000 0.920 192 Q CB 0.416 29.285 28.738 0.219 0.000 1.214 192 Q HN 1.672 nan 8.270 nan 0.000 0.392 193 G N 3.794 112.800 108.800 0.344 0.000 2.234 193 G HA2 -0.216 3.753 3.960 0.016 0.000 0.235 193 G HA3 -0.216 3.753 3.960 0.016 0.000 0.235 193 G C 0.377 175.535 174.900 0.431 0.000 0.997 193 G CA 0.276 45.640 45.100 0.439 0.000 0.623 193 G HN 0.750 nan 8.290 nan 0.000 0.514 194 D N 0.962 121.543 120.400 0.303 0.000 2.348 194 D HA 0.186 4.836 4.640 0.016 0.000 0.211 194 D C 1.328 177.754 176.300 0.210 0.000 0.998 194 D CA 0.678 54.825 54.000 0.245 0.000 0.873 194 D CB 0.076 40.980 40.800 0.173 0.000 0.925 194 D HN 0.338 nan 8.370 nan 0.000 0.524 195 S N -0.223 115.609 115.700 0.219 0.000 2.715 195 S HA 0.183 4.663 4.470 0.016 0.000 0.318 195 S C 1.556 176.194 174.600 0.064 0.000 1.242 195 S CA 1.016 59.343 58.200 0.211 0.000 1.044 195 S CB 0.462 63.877 63.200 0.358 0.000 0.760 195 S HN 0.521 nan 8.310 nan 0.000 0.501 196 G N 2.495 111.308 108.800 0.022 0.000 2.225 196 G HA2 -0.193 3.777 3.960 0.016 0.000 0.254 196 G HA3 -0.193 3.777 3.960 0.016 0.000 0.254 196 G C 0.431 175.369 174.900 0.064 0.000 0.988 196 G CA 0.016 45.104 45.100 -0.020 0.000 0.625 196 G HN 1.147 nan 8.290 nan 0.000 0.527 197 G N 0.655 109.524 108.800 0.115 0.000 2.634 197 G HA2 0.585 4.555 3.960 0.016 0.000 0.255 197 G HA3 0.585 4.555 3.960 0.016 0.000 0.255 197 G C -2.016 172.977 174.900 0.154 0.000 1.205 197 G CA -0.278 44.908 45.100 0.142 0.000 0.884 197 G HN 0.324 nan 8.290 nan 0.000 0.549 198 P HA 0.330 nan 4.420 nan 0.000 0.282 198 P C -0.708 176.669 177.300 0.128 0.000 1.249 198 P CA -0.473 62.727 63.100 0.168 0.000 0.806 198 P CB 1.774 33.642 31.700 0.280 0.000 0.984 199 V N 3.754 123.724 119.914 0.093 0.000 2.326 199 V HA 0.219 4.348 4.120 0.016 0.000 0.281 199 V C 0.157 176.270 176.094 0.031 0.000 1.015 199 V CA -0.671 61.646 62.300 0.029 0.000 0.823 199 V CB 1.689 33.492 31.823 -0.033 0.000 1.009 199 V HN 0.248 nan 8.190 nan 0.000 0.436 200 V N 4.365 124.288 119.914 0.015 0.000 2.347 200 V HA 0.460 4.589 4.120 0.016 0.000 0.280 200 V C -0.130 175.949 176.094 -0.025 0.000 1.021 200 V CA -0.287 61.996 62.300 -0.028 0.000 0.847 200 V CB 1.359 33.157 31.823 -0.042 0.000 0.990 200 V HN 0.995 nan 8.190 nan 0.000 0.444 201 c N 2.521 121.091 118.600 -0.049 0.000 2.441 201 c HA 0.554 5.133 4.570 0.016 0.000 0.318 201 c C 0.850 174.906 174.090 -0.057 0.000 1.222 201 c CA -0.899 55.396 56.329 -0.057 0.000 1.474 201 c CB 0.863 43.316 42.510 -0.095 0.000 2.125 201 c HN 1.008 nan 8.230 nan 0.000 0.479 202 S N 0.874 116.548 115.700 -0.043 0.000 3.559 202 S HA -0.113 4.366 4.470 0.016 0.000 0.369 202 S C 1.219 175.797 174.600 -0.037 0.000 0.987 202 S CA 1.385 59.563 58.200 -0.037 0.000 1.187 202 S CB -1.739 61.434 63.200 -0.045 0.000 0.914 202 S HN 2.624 nan 8.310 nan 0.000 0.480 203 G N -0.490 108.289 108.800 -0.035 0.000 2.166 203 G HA2 -0.352 3.618 3.960 0.016 0.000 0.260 203 G HA3 -0.352 3.618 3.960 0.016 0.000 0.260 203 G C 0.052 174.908 174.900 -0.073 0.000 0.986 203 G CA 1.052 46.127 45.100 -0.042 0.000 0.683 203 G HN 0.680 nan 8.290 nan 0.000 0.527 210 Q N 2.477 122.299 119.800 0.036 0.000 2.350 210 Q HA 0.510 4.860 4.340 0.016 0.000 0.225 210 Q C 0.508 176.668 176.000 0.267 0.000 0.878 210 Q CA 0.754 56.596 55.803 0.065 0.000 0.935 210 Q CB 2.015 30.707 28.738 -0.077 0.000 1.099 210 Q HN 0.775 nan 8.270 nan 0.000 0.527 211 G N 0.201 109.183 108.800 0.302 0.000 2.690 211 G HA2 0.684 4.654 3.960 0.016 0.000 0.291 211 G HA3 0.684 4.654 3.960 0.016 0.000 0.291 211 G C -1.382 173.652 174.900 0.223 0.000 1.403 211 G CA -0.538 44.798 45.100 0.393 0.000 0.864 211 G HN 0.013 nan 8.290 nan 0.000 0.480 212 I N 0.527 121.222 120.570 0.208 0.000 2.498 212 I HA 0.257 4.437 4.170 0.016 0.000 0.290 212 I C -0.089 176.158 176.117 0.217 0.000 1.032 212 I CA -1.092 60.315 61.300 0.178 0.000 1.073 212 I CB 2.481 40.546 38.000 0.109 0.000 1.251 212 I HN 0.148 nan 8.210 nan 0.000 0.426 213 V N 5.130 125.185 119.914 0.235 0.000 2.434 213 V HA -0.021 4.109 4.120 0.016 0.000 0.281 213 V C 0.836 176.984 176.094 0.090 0.000 1.005 213 V CA 0.773 63.176 62.300 0.172 0.000 1.089 213 V CB 0.580 32.526 31.823 0.204 0.000 0.978 213 V HN 0.976 nan 8.190 nan 0.000 0.474 214 S N 5.423 121.063 115.700 -0.100 0.000 3.142 214 S HA 0.346 4.826 4.470 0.016 0.000 0.223 214 S C 0.117 174.781 174.600 0.108 0.000 0.939 214 S CA 0.021 58.298 58.200 0.128 0.000 0.826 214 S CB 0.519 63.777 63.200 0.096 0.000 0.823 214 S HN 0.860 nan 8.310 nan 0.000 0.612 215 W N -0.143 120.976 121.300 -0.302 0.000 2.940 215 W HA 0.648 5.318 4.660 0.017 0.000 0.394 215 W C -0.429 175.901 176.519 -0.315 0.000 1.155 215 W CA -0.493 56.679 57.345 -0.287 0.000 1.165 215 W CB 0.343 29.633 29.460 -0.284 0.000 1.492 215 W HN 0.628 nan 8.180 nan 0.000 0.593 216 G N 0.190 109.064 108.800 0.123 0.000 2.338 216 G HA2 0.394 4.364 3.960 0.016 0.000 0.295 216 G HA3 0.394 4.364 3.960 0.016 0.000 0.295 216 G C -1.952 173.071 174.900 0.205 0.000 1.461 216 G CA -0.166 44.913 45.100 -0.034 0.000 0.817 216 G HN 0.684 nan 8.290 nan 0.000 0.556 220 c N 1.013 119.648 118.600 0.058 0.000 3.471 220 c HA 0.804 5.384 4.570 0.016 0.000 0.191 220 c C -0.597 173.523 174.090 0.050 0.000 1.480 220 c CA -0.696 55.664 56.329 0.052 0.000 1.281 220 c CB -0.776 41.757 42.510 0.037 0.000 1.898 220 c HN 0.618 nan 8.230 nan 0.000 0.533 221 Q N 0.673 120.506 119.800 0.055 0.000 2.938 221 Q HA 0.110 4.460 4.340 0.016 0.000 0.230 221 Q C -1.033 174.990 176.000 0.039 0.000 1.008 221 Q CA -0.353 55.476 55.803 0.044 0.000 0.925 221 Q CB 0.757 29.523 28.738 0.046 0.000 2.116 221 Q HN 0.655 nan 8.270 nan 0.000 0.515 222 K N 1.676 122.092 120.400 0.028 0.000 2.489 222 K HA 0.024 4.354 4.320 0.016 0.000 0.278 222 K C -0.138 176.462 176.600 0.000 0.000 1.000 222 K CA 1.024 57.323 56.287 0.020 0.000 1.012 222 K CB -0.008 32.501 32.500 0.015 0.000 0.903 222 K HN 0.713 nan 8.250 nan 0.000 0.485 223 N N 1.995 120.690 118.700 -0.009 0.000 2.714 223 N HA -0.152 4.598 4.740 0.016 0.000 0.250 223 N C -1.209 174.229 175.510 -0.120 0.000 1.117 223 N CA 0.582 53.599 53.050 -0.054 0.000 0.719 223 N CB -0.310 38.144 38.487 -0.055 0.000 1.081 223 N HN 0.529 nan 8.380 nan 0.000 0.557 224 K N -0.213 120.149 120.400 -0.064 0.000 2.920 224 K HA 0.279 4.609 4.320 0.016 0.000 0.175 224 K C -2.491 174.155 176.600 0.077 0.000 1.099 224 K CA -1.191 55.065 56.287 -0.053 0.000 0.939 224 K CB 1.353 33.880 32.500 0.044 0.000 1.148 224 K HN 0.128 nan 8.250 nan 0.000 0.613 225 P HA 0.124 nan 4.420 nan 0.000 0.274 225 P C 0.385 177.735 177.300 0.083 0.000 1.256 225 P CA -0.241 62.917 63.100 0.097 0.000 0.795 225 P CB 0.862 32.606 31.700 0.073 0.000 1.038 226 G N -0.452 108.376 108.800 0.047 0.000 2.467 226 G HA2 0.430 4.400 3.960 0.016 0.000 0.257 226 G HA3 0.430 4.400 3.960 0.016 0.000 0.257 226 G C -0.589 174.010 174.900 -0.502 0.000 1.227 226 G CA -0.389 44.586 45.100 -0.208 0.000 0.835 226 G HN 0.324 nan 8.290 nan 0.000 0.556 227 V N 2.010 121.300 119.914 -1.040 0.000 2.459 227 V HA 0.432 4.562 4.120 0.016 0.000 0.295 227 V C -0.970 174.362 176.094 -1.271 0.000 1.029 227 V CA -0.711 60.895 62.300 -1.157 0.000 0.874 227 V CB 0.840 31.531 31.823 -1.886 0.000 0.985 227 V HN 0.627 nan 8.190 nan 0.000 0.438 228 Y N 0.931 120.800 120.300 -0.719 0.000 2.446 228 Y HA 0.493 5.053 4.550 0.017 0.000 0.345 228 Y C 0.887 176.474 175.900 -0.522 0.000 0.984 228 Y CA -0.803 56.880 58.100 -0.695 0.000 1.058 228 Y CB 1.873 39.657 38.460 -1.127 0.000 1.220 228 Y HN 0.562 nan 8.280 nan 0.000 0.455 229 T N 3.075 117.591 114.554 -0.064 0.000 2.916 229 T HA 0.046 4.405 4.350 0.016 0.000 0.303 229 T C 0.062 174.904 174.700 0.236 0.000 1.025 229 T CA -0.443 61.705 62.100 0.080 0.000 1.142 229 T CB 0.239 69.150 68.868 0.071 0.000 0.947 229 T HN 0.372 nan 8.240 nan 0.000 0.544 230 K N 3.818 124.436 120.400 0.363 0.000 2.206 230 K HA 0.225 4.555 4.320 0.016 0.000 0.268 230 K C 0.984 177.833 176.600 0.416 0.000 1.111 230 K CA -0.294 56.282 56.287 0.482 0.000 0.955 230 K CB 0.067 32.799 32.500 0.387 0.000 1.406 230 K HN 0.387 nan 8.250 nan 0.000 0.427 231 V N 2.752 122.895 119.914 0.382 0.000 2.392 231 V HA -0.345 3.785 4.120 0.016 0.000 0.249 231 V C 2.318 178.567 176.094 0.259 0.000 1.059 231 V CA 1.950 64.457 62.300 0.345 0.000 1.051 231 V CB -0.939 31.022 31.823 0.230 0.000 0.658 231 V HN 0.957 nan 8.190 nan 0.000 0.455 232 c N 0.362 119.047 118.600 0.142 0.000 2.422 232 c HA -0.066 4.514 4.570 0.016 0.000 0.286 232 c C 2.202 176.299 174.090 0.012 0.000 1.412 232 c CA 0.539 56.904 56.329 0.060 0.000 1.786 232 c CB -1.752 40.761 42.510 0.006 0.000 1.835 232 c HN 0.582 nan 8.230 nan 0.000 0.533 233 N N 0.056 118.720 118.700 -0.061 0.000 2.494 233 N HA 0.042 4.792 4.740 0.016 0.000 0.182 233 N C 0.646 175.899 175.510 -0.428 0.000 1.076 233 N CA 0.970 53.835 53.050 -0.308 0.000 0.908 233 N CB -0.362 37.794 38.487 -0.552 0.000 0.967 233 N HN 0.759 nan 8.380 nan 0.000 0.449 234 Y N -1.097 119.269 120.300 0.111 0.000 2.557 234 Y HA 0.285 4.844 4.550 0.016 0.000 0.247 234 Y C 1.732 177.786 175.900 0.257 0.000 1.164 234 Y CA -0.302 57.928 58.100 0.216 0.000 1.218 234 Y CB 0.253 38.859 38.460 0.243 0.000 1.210 234 Y HN -0.208 nan 8.280 nan 0.000 0.529 235 V N -0.793 119.263 119.914 0.235 0.000 2.295 235 V HA -0.280 3.850 4.120 0.016 0.000 0.246 235 V C 2.104 178.271 176.094 0.121 0.000 1.049 235 V CA 2.464 64.854 62.300 0.150 0.000 1.024 235 V CB -0.602 31.268 31.823 0.079 0.000 0.648 235 V HN 0.360 nan 8.190 nan 0.000 0.447 236 S N -1.369 114.405 115.700 0.123 0.000 2.368 236 S HA -0.258 4.222 4.470 0.016 0.000 0.225 236 S C 1.507 176.192 174.600 0.142 0.000 1.030 236 S CA 1.836 60.094 58.200 0.098 0.000 0.999 236 S CB -0.478 62.773 63.200 0.086 0.000 0.844 236 S HN 0.799 nan 8.310 nan 0.000 0.459 237 W N 2.258 123.601 121.300 0.071 0.000 2.358 237 W HA -0.048 4.622 4.660 0.015 0.000 0.303 237 W C 1.600 178.132 176.519 0.022 0.000 1.208 237 W CA 0.922 58.316 57.345 0.082 0.000 1.274 237 W CB -0.473 29.123 29.460 0.227 0.000 1.138 237 W HN 0.196 nan 8.180 nan 0.000 0.515 238 I N 0.889 121.440 120.570 -0.032 0.000 2.179 238 I HA -0.332 3.848 4.170 0.016 0.000 0.242 238 I C 2.453 178.314 176.117 -0.426 0.000 1.088 238 I CA 1.773 62.840 61.300 -0.387 0.000 1.357 238 I CB -0.627 37.309 38.000 -0.107 0.000 1.051 238 I HN -0.092 nan 8.210 nan 0.000 0.409 239 K N 0.301 120.566 120.400 -0.225 0.000 2.057 239 K HA -0.191 4.139 4.320 0.016 0.000 0.207 239 K C 2.208 178.669 176.600 -0.233 0.000 1.049 239 K CA 1.339 57.502 56.287 -0.207 0.000 0.931 239 K CB -0.130 32.309 32.500 -0.102 0.000 0.714 239 K HN 0.387 nan 8.250 nan 0.000 0.440 240 Q N -0.230 119.451 119.800 -0.199 0.000 2.079 240 Q HA -0.116 4.234 4.340 0.016 0.000 0.200 240 Q C 2.067 177.900 176.000 -0.279 0.000 0.974 240 Q CA 1.608 57.305 55.803 -0.177 0.000 0.840 240 Q CB -0.107 28.575 28.738 -0.094 0.000 0.898 240 Q HN 0.293 nan 8.270 nan 0.000 0.430 241 T N 2.067 116.333 114.554 -0.481 0.000 2.777 241 T HA -0.104 4.256 4.350 0.016 0.000 0.266 241 T C 2.001 176.349 174.700 -0.585 0.000 1.040 241 T CA 1.357 63.109 62.100 -0.580 0.000 1.141 241 T CB -0.259 67.997 68.868 -1.020 0.000 0.868 241 T HN 0.462 nan 8.240 nan 0.000 0.444 242 I N 0.012 120.118 120.570 -0.774 0.000 2.546 242 I HA 0.123 4.303 4.170 0.016 0.000 0.255 242 I C 2.544 178.448 176.117 -0.354 0.000 1.163 242 I CA 1.017 61.747 61.300 -0.951 0.000 1.457 242 I CB -0.518 36.722 38.000 -1.266 0.000 1.092 242 I HN 0.089 nan 8.210 nan 0.000 0.434 243 A N 1.019 123.688 122.820 -0.250 0.000 2.066 243 A HA 0.017 4.346 4.320 0.016 0.000 0.218 243 A C 2.168 179.719 177.584 -0.055 0.000 1.157 243 A CA 1.472 53.444 52.037 -0.109 0.000 0.670 243 A CB -0.434 18.505 19.000 -0.102 0.000 0.804 243 A HN 0.516 nan 8.150 nan 0.000 0.453 244 S N 0.007 115.661 115.700 -0.077 0.000 2.568 244 S HA 0.223 4.703 4.470 0.016 0.000 0.232 244 S C 0.315 174.926 174.600 0.019 0.000 0.975 244 S CA -0.603 57.581 58.200 -0.027 0.000 0.949 244 S CB -0.027 63.149 63.200 -0.041 0.000 0.829 244 S HN 0.560 nan 8.310 nan 0.000 0.479 245 N N 0.000 118.744 118.700 0.074 0.000 1.763 245 N HA 0.000 4.750 4.740 0.016 0.000 0.220 245 N CA 0.000 53.166 53.050 0.193 0.000 0.885 245 N CB 0.000 38.651 38.487 0.272 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667