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 1y3u_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 0.000 176.125 176.117 0.013 0.000 1.063 16 I CA 0.000 61.310 61.300 0.017 0.000 1.566 16 I CB 0.000 37.973 38.000 -0.046 0.000 1.214 17 V N 4.416 124.345 119.914 0.027 0.000 2.407 17 V HA 0.667 4.823 4.120 0.059 0.000 0.278 17 V C 1.168 177.270 176.094 0.014 0.000 1.037 17 V CA 0.619 62.930 62.300 0.017 0.000 0.900 17 V CB 1.224 33.062 31.823 0.025 0.000 0.983 17 V HN 1.137 nan 8.190 nan 0.000 0.459 18 G N 3.633 112.434 108.800 0.002 0.000 2.147 18 G HA2 -0.146 3.849 3.960 0.059 0.000 0.244 18 G HA3 -0.146 3.849 3.960 0.059 0.000 0.244 18 G C 0.460 175.369 174.900 0.015 0.000 1.005 18 G CA 0.196 45.293 45.100 -0.005 0.000 0.713 18 G HN 1.274 nan 8.290 nan 0.000 0.515 19 G N -0.729 108.079 108.800 0.013 0.000 2.641 19 G HA2 0.871 4.867 3.960 0.059 0.000 0.239 19 G HA3 0.871 4.867 3.960 0.059 0.000 0.239 19 G C -0.326 174.626 174.900 0.087 0.000 1.402 19 G CA -0.389 44.721 45.100 0.018 0.000 1.046 19 G HN 1.303 nan 8.290 nan 0.000 0.565 20 Y N -3.217 117.067 120.300 -0.027 0.000 2.609 20 Y HA 0.679 5.266 4.550 0.061 0.000 0.342 20 Y C -0.140 175.736 175.900 -0.039 0.000 1.058 20 Y CA -1.382 56.701 58.100 -0.028 0.000 1.055 20 Y CB 0.668 39.114 38.460 -0.024 0.000 1.292 20 Y HN 0.391 nan 8.280 nan 0.000 0.476 21 T N 1.811 116.434 114.554 0.116 0.000 2.784 21 T HA 0.056 4.441 4.350 0.059 0.000 0.291 21 T C 0.817 175.554 174.700 0.063 0.000 0.942 21 T CA -0.129 61.987 62.100 0.027 0.000 1.161 21 T CB 0.037 68.936 68.868 0.053 0.000 0.885 21 T HN 0.917 nan 8.240 nan 0.000 0.534 22 c N 2.830 121.369 118.600 -0.101 0.000 2.429 22 c HA 0.309 4.914 4.570 0.059 0.000 0.277 22 c C 1.694 175.808 174.090 0.040 0.000 1.262 22 c CA 0.385 56.678 56.329 -0.060 0.000 1.733 22 c CB -1.646 40.757 42.510 -0.178 0.000 2.010 22 c HN 1.237 nan 8.230 nan 0.000 0.483 23 G N -0.458 108.350 108.800 0.014 0.000 3.067 23 G HA2 0.388 4.383 3.960 0.059 0.000 0.686 23 G HA3 0.388 4.383 3.960 0.059 0.000 0.686 23 G C -0.417 174.485 174.900 0.003 0.000 1.119 23 G CA -0.484 44.629 45.100 0.021 0.000 0.790 23 G HN 1.070 nan 8.290 nan 0.000 0.605 24 A N 2.525 125.354 122.820 0.016 0.000 2.561 24 A HA 0.480 4.835 4.320 0.059 0.000 0.251 24 A C 1.496 179.087 177.584 0.011 0.000 1.062 24 A CA 1.135 53.186 52.037 0.022 0.000 0.761 24 A CB -0.168 18.851 19.000 0.032 0.000 0.986 24 A HN 2.058 nan 8.150 nan 0.000 0.510 25 N N 0.936 119.639 118.700 0.005 0.000 2.741 25 N HA -0.189 4.586 4.740 0.059 0.000 0.250 25 N C 0.882 176.375 175.510 -0.029 0.000 1.115 25 N CA 1.642 54.688 53.050 -0.007 0.000 0.724 25 N CB -1.840 36.654 38.487 0.013 0.000 1.090 25 N HN 1.068 nan 8.380 nan 0.000 0.558 26 T N -3.946 110.582 114.554 -0.044 0.000 3.113 26 T HA 0.211 4.596 4.350 0.059 0.000 0.256 26 T C 0.830 175.476 174.700 -0.090 0.000 1.131 26 T CA 0.442 62.519 62.100 -0.038 0.000 1.074 26 T CB 0.383 69.244 68.868 -0.012 0.000 0.944 26 T HN 0.042 nan 8.240 nan 0.000 0.516 27 V N 3.366 123.165 119.914 -0.192 0.000 2.313 27 V HA 0.309 4.464 4.120 0.059 0.000 0.262 27 V C -1.794 174.004 176.094 -0.495 0.000 1.011 27 V CA -1.624 60.413 62.300 -0.439 0.000 0.858 27 V CB 1.149 32.667 31.823 -0.508 0.000 1.104 27 V HN 0.160 nan 8.190 nan 0.000 0.456 28 P HA -0.086 nan 4.420 nan 0.000 0.233 28 P C 0.933 178.209 177.300 -0.040 0.000 1.167 28 P CA 0.888 63.928 63.100 -0.099 0.000 0.770 28 P CB 0.037 31.749 31.700 0.020 0.000 0.837 29 Y N -1.336 118.989 120.300 0.042 0.000 2.466 29 Y HA 0.387 4.977 4.550 0.067 0.000 0.272 29 Y C 1.081 177.018 175.900 0.061 0.000 1.169 29 Y CA -1.129 57.001 58.100 0.051 0.000 1.285 29 Y CB -1.203 37.283 38.460 0.043 0.000 1.078 29 Y HN -0.146 nan 8.280 nan 0.000 0.523 30 Q N 2.743 122.427 119.800 -0.192 0.000 2.304 30 Q HA 0.443 4.818 4.340 0.059 0.000 0.260 30 Q C -0.471 175.611 176.000 0.137 0.000 0.965 30 Q CA -0.528 55.257 55.803 -0.030 0.000 0.898 30 Q CB 1.397 30.008 28.738 -0.212 0.000 1.196 30 Q HN 0.342 nan 8.270 nan 0.000 0.402 31 V N 1.007 121.038 119.914 0.195 0.000 2.960 31 V HA 0.855 5.010 4.120 0.059 0.000 0.315 31 V C -0.725 175.521 176.094 0.254 0.000 1.087 31 V CA -0.512 61.902 62.300 0.189 0.000 0.982 31 V CB 1.962 33.841 31.823 0.093 0.000 1.039 31 V HN 0.801 nan 8.190 nan 0.000 0.437 32 S N 3.623 119.373 115.700 0.082 0.000 2.449 32 S HA 0.681 5.186 4.470 0.059 0.000 0.310 32 S C -0.654 173.803 174.600 -0.239 0.000 1.096 32 S CA -0.768 57.397 58.200 -0.058 0.000 1.095 32 S CB 0.639 63.611 63.200 -0.381 0.000 1.007 32 S HN 0.829 nan 8.310 nan 0.000 0.474 33 L N 5.285 126.242 121.223 -0.444 0.000 2.265 33 L HA 0.518 4.893 4.340 0.059 0.000 0.288 33 L C 0.711 177.099 176.870 -0.804 0.000 1.058 33 L CA -0.630 53.814 54.840 -0.659 0.000 0.809 33 L CB 0.644 42.136 42.059 -0.944 0.000 1.179 33 L HN 0.697 nan 8.230 nan 0.000 0.429 38 G N 0.578 109.267 108.800 -0.185 0.000 2.176 38 G HA2 -0.096 3.899 3.960 0.059 0.000 0.232 38 G HA3 -0.096 3.899 3.960 0.059 0.000 0.232 38 G C -0.187 174.793 174.900 0.134 0.000 0.986 38 G CA 0.707 45.802 45.100 -0.009 0.000 0.643 38 G HN 2.067 nan 8.290 nan 0.000 0.522 39 Y N -2.622 117.653 120.300 -0.043 0.000 2.687 39 Y HA 0.660 5.240 4.550 0.049 0.000 0.338 39 Y C -0.502 175.398 175.900 -0.000 0.000 1.189 39 Y CA -1.411 56.665 58.100 -0.040 0.000 1.097 39 Y CB 0.065 38.502 38.460 -0.038 0.000 1.342 39 Y HN 0.520 nan 8.280 nan 0.000 0.461 40 H N 2.735 121.760 119.070 -0.075 0.000 2.886 40 H HA 0.355 4.959 4.556 0.080 0.000 0.329 40 H C -0.087 175.234 175.328 -0.012 0.000 1.044 40 H CA 0.508 56.436 56.048 -0.199 0.000 1.456 40 H CB 0.572 30.171 29.762 -0.272 0.000 1.464 40 H HN 0.676 nan 8.280 nan 0.000 0.573 41 F N 1.062 120.608 119.950 -0.675 0.000 2.831 41 F HA 0.442 5.005 4.527 0.060 0.000 0.334 41 F C -0.576 174.950 175.800 -0.457 0.000 1.071 41 F CA -0.737 57.023 58.000 -0.399 0.000 1.172 41 F CB 0.001 38.857 39.000 -0.239 0.000 1.054 41 F HN 0.470 nan 8.300 nan 0.000 0.572 42 c N 0.622 118.500 118.600 -1.203 0.000 3.307 42 c HA 0.762 5.367 4.570 0.059 0.000 0.333 42 c C 0.615 174.426 174.090 -0.465 0.000 1.291 42 c CA -0.579 55.371 56.329 -0.631 0.000 1.273 42 c CB 1.165 43.375 42.510 -0.499 0.000 1.580 42 c HN 0.696 nan 8.230 nan 0.000 0.481 43 G N -0.002 108.752 108.800 -0.076 0.000 2.531 43 G HA2 0.820 4.815 3.960 0.059 0.000 0.313 43 G HA3 0.820 4.815 3.960 0.059 0.000 0.313 43 G C -0.239 174.666 174.900 0.009 0.000 1.238 43 G CA 0.224 45.380 45.100 0.094 0.000 0.994 43 G HN 1.456 nan 8.290 nan 0.000 0.493 44 G N -1.843 107.004 108.800 0.079 0.000 2.495 44 G HA2 0.521 4.516 3.960 0.059 0.000 0.294 44 G HA3 0.521 4.516 3.960 0.059 0.000 0.294 44 G C -1.401 173.579 174.900 0.134 0.000 1.397 44 G CA -0.317 44.827 45.100 0.073 0.000 0.790 44 G HN 0.899 nan 8.290 nan 0.000 0.486 45 S N -0.553 115.234 115.700 0.144 0.000 2.594 45 S HA 0.503 5.008 4.470 0.059 0.000 0.296 45 S C -0.760 173.941 174.600 0.169 0.000 1.124 45 S CA -0.491 57.828 58.200 0.199 0.000 1.011 45 S CB 1.701 65.005 63.200 0.173 0.000 1.016 45 S HN 0.727 nan 8.310 nan 0.000 0.485 46 L N 4.863 126.202 121.223 0.193 0.000 2.418 46 L HA 0.390 4.766 4.340 0.059 0.000 0.274 46 L C 0.641 177.595 176.870 0.141 0.000 1.135 46 L CA 0.382 55.319 54.840 0.161 0.000 0.870 46 L CB 0.060 42.214 42.059 0.157 0.000 1.154 46 L HN 0.817 nan 8.230 nan 0.000 0.462 47 I N 0.772 121.424 120.570 0.137 0.000 4.181 47 I HA 0.422 4.627 4.170 0.059 0.000 0.331 47 I C 0.014 176.192 176.117 0.102 0.000 1.312 47 I CA -0.178 61.181 61.300 0.099 0.000 1.146 47 I CB 0.022 38.071 38.000 0.081 0.000 1.074 47 I HN 0.669 nan 8.210 nan 0.000 0.402 48 N N 0.101 118.888 118.700 0.145 0.000 3.449 48 N HA 0.146 4.921 4.740 0.059 0.000 0.312 48 N C 0.396 175.988 175.510 0.136 0.000 1.582 48 N CA -0.028 53.100 53.050 0.130 0.000 0.850 48 N CB 0.312 38.880 38.487 0.134 0.000 1.822 48 N HN -0.096 nan 8.380 nan 0.000 0.577 49 S N -2.168 113.600 115.700 0.114 0.000 2.561 49 S HA -0.017 4.489 4.470 0.059 0.000 0.225 49 S C 0.931 175.566 174.600 0.060 0.000 0.977 49 S CA 0.861 59.108 58.200 0.080 0.000 0.926 49 S CB -0.342 62.893 63.200 0.058 0.000 0.769 49 S HN 0.640 nan 8.310 nan 0.000 0.533 50 Q N -0.966 118.890 119.800 0.093 0.000 2.164 50 Q HA 0.330 4.706 4.340 0.059 0.000 0.226 50 Q C -1.399 174.462 176.000 -0.232 0.000 0.813 50 Q CA -0.384 55.378 55.803 -0.067 0.000 0.978 50 Q CB 0.705 29.383 28.738 -0.102 0.000 1.149 50 Q HN 0.640 nan 8.270 nan 0.000 0.489 51 W N -0.169 121.138 121.300 0.011 0.000 2.883 51 W HA 0.573 5.268 4.660 0.058 0.000 0.335 51 W C -1.040 175.492 176.519 0.023 0.000 1.083 51 W CA -0.656 56.695 57.345 0.009 0.000 1.233 51 W CB 1.591 31.048 29.460 -0.005 0.000 1.412 51 W HN -0.327 nan 8.180 nan 0.000 0.490 52 V N 3.486 123.555 119.914 0.258 0.000 2.628 52 V HA 0.556 4.712 4.120 0.059 0.000 0.306 52 V C -0.492 175.719 176.094 0.195 0.000 1.045 52 V CA -1.120 61.288 62.300 0.180 0.000 0.905 52 V CB 1.762 33.643 31.823 0.097 0.000 0.997 52 V HN 0.281 nan 8.190 nan 0.000 0.436 53 V N 3.383 123.389 119.914 0.154 0.000 2.472 53 V HA 0.730 4.885 4.120 0.059 0.000 0.290 53 V C 0.187 176.337 176.094 0.092 0.000 1.037 53 V CA 0.159 62.540 62.300 0.135 0.000 0.908 53 V CB 1.608 33.505 31.823 0.123 0.000 0.985 53 V HN 0.971 nan 8.190 nan 0.000 0.454 54 S N 2.603 118.343 115.700 0.065 0.000 2.903 54 S HA 0.862 5.368 4.470 0.059 0.000 0.314 54 S C -0.549 174.031 174.600 -0.034 0.000 1.177 54 S CA 0.063 58.269 58.200 0.009 0.000 0.859 54 S CB 1.687 64.875 63.200 -0.019 0.000 1.265 54 S HN 1.119 nan 8.310 nan 0.000 0.584 55 A N 0.698 123.448 122.820 -0.116 0.000 2.327 55 A HA 0.711 5.066 4.320 0.059 0.000 0.283 55 A C 1.258 178.693 177.584 -0.247 0.000 1.127 55 A CA 0.225 52.142 52.037 -0.201 0.000 0.810 55 A CB 0.200 18.983 19.000 -0.362 0.000 1.066 55 A HN 1.336 nan 8.150 nan 0.000 0.492 56 A N 1.225 123.849 122.820 -0.326 0.000 1.940 56 A HA -0.186 4.169 4.320 0.059 0.000 0.219 56 A C 1.743 179.091 177.584 -0.392 0.000 1.176 56 A CA 1.841 53.568 52.037 -0.516 0.000 0.631 56 A CB -1.017 17.239 19.000 -1.240 0.000 0.814 56 A HN 1.095 nan 8.150 nan 0.000 0.446 57 H N -2.385 116.533 119.070 -0.253 0.000 2.563 57 H HA 0.033 4.624 4.556 0.058 0.000 0.272 57 H C 1.211 176.587 175.328 0.081 0.000 1.005 57 H CA 1.072 57.119 56.048 -0.002 0.000 1.171 57 H CB -0.549 29.279 29.762 0.109 0.000 1.351 57 H HN 0.407 nan 8.280 nan 0.000 0.602 58 c N 0.776 119.281 118.600 -0.160 0.000 2.697 58 c HA 0.076 4.681 4.570 0.059 0.000 0.267 58 c C 0.766 174.946 174.090 0.149 0.000 1.278 58 c CA -0.690 55.655 56.329 0.027 0.000 1.708 58 c CB -1.991 40.483 42.510 -0.061 0.000 1.860 58 c HN 0.562 nan 8.230 nan 0.000 0.589 59 Y N 4.457 124.754 120.300 -0.005 0.000 2.810 59 Y HA 0.237 4.823 4.550 0.060 0.000 0.332 59 Y C 0.664 176.553 175.900 -0.018 0.000 1.243 59 Y CA 0.710 58.812 58.100 0.004 0.000 1.537 59 Y CB 0.060 38.512 38.460 -0.013 0.000 1.265 59 Y HN 0.444 nan 8.280 nan 0.000 0.572 60 K N 2.531 122.402 120.400 -0.882 0.000 2.556 60 K HA 0.585 4.940 4.320 0.059 0.000 0.289 60 K C -1.366 174.711 176.600 -0.872 0.000 1.040 60 K CA -0.700 55.042 56.287 -0.907 0.000 0.894 60 K CB 0.827 32.987 32.500 -0.566 0.000 1.547 60 K HN 0.564 nan 8.250 nan 0.000 0.417 61 S N -1.253 114.134 115.700 -0.522 0.000 2.616 61 S HA 0.585 5.091 4.470 0.059 0.000 0.277 61 S C 0.828 175.292 174.600 -0.227 0.000 1.234 61 S CA 0.232 58.253 58.200 -0.298 0.000 1.028 61 S CB 0.767 63.874 63.200 -0.155 0.000 0.988 61 S HN 1.551 nan 8.310 nan 0.000 0.522 62 G N 0.985 109.694 108.800 -0.152 0.000 2.171 62 G HA2 -0.194 3.801 3.960 0.059 0.000 0.238 62 G HA3 -0.194 3.801 3.960 0.059 0.000 0.238 62 G C -0.188 174.640 174.900 -0.120 0.000 1.039 62 G CA -0.093 44.931 45.100 -0.125 0.000 0.759 62 G HN 0.813 nan 8.290 nan 0.000 0.501 63 I N 0.616 121.127 120.570 -0.098 0.000 2.416 63 I HA 0.270 4.475 4.170 0.059 0.000 0.288 63 I C 0.717 176.794 176.117 -0.068 0.000 1.051 63 I CA -0.133 61.141 61.300 -0.042 0.000 1.375 63 I CB 1.436 39.435 38.000 -0.003 0.000 1.407 63 I HN 0.272 nan 8.210 nan 0.000 0.516 64 Q N 6.096 125.840 119.800 -0.092 0.000 2.307 64 Q HA 0.432 4.807 4.340 0.059 0.000 0.262 64 Q C -1.396 174.511 176.000 -0.155 0.000 0.961 64 Q CA -0.712 55.017 55.803 -0.124 0.000 0.882 64 Q CB 1.901 30.539 28.738 -0.167 0.000 1.264 64 Q HN 0.485 nan 8.270 nan 0.000 0.446 65 V N 5.060 124.907 119.914 -0.111 0.000 2.465 65 V HA 0.384 4.539 4.120 0.059 0.000 0.279 65 V C -0.047 175.997 176.094 -0.083 0.000 1.045 65 V CA -0.293 61.945 62.300 -0.102 0.000 0.938 65 V CB 1.182 32.973 31.823 -0.053 0.000 0.986 65 V HN 0.734 nan 8.190 nan 0.000 0.467 66 R N 5.404 125.836 120.500 -0.112 0.000 2.337 66 R HA 0.636 5.011 4.340 0.059 0.000 0.319 66 R C -0.976 175.353 176.300 0.049 0.000 0.954 66 R CA -0.500 55.571 56.100 -0.047 0.000 0.840 66 R CB 1.354 31.486 30.300 -0.281 0.000 1.164 66 R HN 0.589 nan 8.270 nan 0.000 0.472 70 E N 0.447 120.749 120.200 0.170 0.000 2.343 70 E HA 0.371 4.756 4.350 0.059 0.000 0.269 70 E C 0.122 176.905 176.600 0.304 0.000 1.047 70 E CA -0.131 56.384 56.400 0.191 0.000 0.874 70 E CB 2.477 32.223 29.700 0.075 0.000 1.033 70 E HN 0.203 nan 8.360 nan 0.000 0.409 71 D N 0.657 121.200 120.400 0.239 0.000 3.137 71 D HA -0.066 4.609 4.640 0.059 0.000 0.236 71 D C -0.068 176.423 176.300 0.318 0.000 1.557 71 D CA -0.088 54.077 54.000 0.276 0.000 1.305 71 D CB 0.235 41.118 40.800 0.139 0.000 1.065 71 D HN 0.232 nan 8.370 nan 0.000 0.290 72 N N 1.121 119.920 118.700 0.164 0.000 2.401 72 N HA 0.070 4.845 4.740 0.059 0.000 0.255 72 N C 1.123 176.636 175.510 0.005 0.000 1.110 72 N CA -0.030 53.084 53.050 0.106 0.000 0.949 72 N CB 0.524 39.054 38.487 0.072 0.000 1.110 72 N HN 0.436 nan 8.380 nan 0.000 0.490 73 I N 0.368 120.858 120.570 -0.134 0.000 3.291 73 I HA 0.066 4.271 4.170 0.059 0.000 0.279 73 I C 0.593 176.617 176.117 -0.155 0.000 1.294 73 I CA 0.481 61.597 61.300 -0.305 0.000 1.428 73 I CB -0.057 37.523 38.000 -0.700 0.000 1.070 73 I HN 0.219 nan 8.210 nan 0.000 0.478 74 N N 0.964 119.622 118.700 -0.071 0.000 2.254 74 N HA 0.228 5.003 4.740 0.059 0.000 0.190 74 N C -0.124 175.388 175.510 0.004 0.000 1.107 74 N CA 0.336 53.369 53.050 -0.029 0.000 0.869 74 N CB 1.684 40.165 38.487 -0.010 0.000 0.983 74 N HN 0.199 nan 8.380 nan 0.000 0.487 75 V N 1.175 121.098 119.914 0.016 0.000 2.709 75 V HA 0.299 4.454 4.120 0.059 0.000 0.308 75 V C -0.055 176.063 176.094 0.040 0.000 1.062 75 V CA -0.876 61.441 62.300 0.028 0.000 0.901 75 V CB 2.898 34.736 31.823 0.026 0.000 1.003 75 V HN -0.285 nan 8.190 nan 0.000 0.425 76 V N 4.141 124.076 119.914 0.036 0.000 2.405 76 V HA 0.226 4.381 4.120 0.059 0.000 0.264 76 V C 0.857 176.952 176.094 0.002 0.000 1.048 76 V CA 0.267 62.577 62.300 0.017 0.000 0.966 76 V CB 0.631 32.446 31.823 -0.013 0.000 1.015 76 V HN 1.041 nan 8.190 nan 0.000 0.477 77 E N 3.412 123.615 120.200 0.004 0.000 2.490 77 E HA 0.427 4.813 4.350 0.059 0.000 0.209 77 E C 0.883 177.479 176.600 -0.006 0.000 0.971 77 E CA 0.404 56.808 56.400 0.006 0.000 0.988 77 E CB 1.081 30.794 29.700 0.023 0.000 1.029 77 E HN 0.938 nan 8.360 nan 0.000 0.496 78 G N 1.651 110.436 108.800 -0.024 0.000 2.650 78 G HA2 -0.180 3.815 3.960 0.059 0.000 0.686 78 G HA3 -0.180 3.815 3.960 0.059 0.000 0.686 78 G C -0.056 174.832 174.900 -0.021 0.000 1.205 78 G CA -0.413 44.667 45.100 -0.032 0.000 0.781 78 G HN 0.077 nan 8.290 nan 0.000 0.648 79 N N -1.563 117.119 118.700 -0.031 0.000 2.984 79 N HA -0.145 4.630 4.740 0.059 0.000 0.227 79 N C 0.411 175.912 175.510 -0.016 0.000 0.903 79 N CA 2.025 55.066 53.050 -0.015 0.000 0.995 79 N CB -0.863 37.629 38.487 0.008 0.000 1.065 79 N HN 0.936 nan 8.380 nan 0.000 0.585 80 E N 1.328 121.498 120.200 -0.049 0.000 2.383 80 E HA 0.305 4.691 4.350 0.059 0.000 0.264 80 E C 0.147 176.680 176.600 -0.112 0.000 1.050 80 E CA 0.421 56.792 56.400 -0.048 0.000 0.896 80 E CB 0.606 30.236 29.700 -0.117 0.000 0.982 80 E HN 0.147 nan 8.360 nan 0.000 0.424 81 Q N 1.814 121.616 119.800 0.003 0.000 2.321 81 Q HA 0.410 4.786 4.340 0.059 0.000 0.270 81 Q C -1.223 174.921 176.000 0.240 0.000 1.032 81 Q CA -0.689 55.120 55.803 0.010 0.000 0.784 81 Q CB 1.435 30.188 28.738 0.025 0.000 1.264 81 Q HN 0.363 nan 8.270 nan 0.000 0.448 82 F N 3.198 123.128 119.950 -0.034 0.000 2.411 82 F HA 0.559 5.113 4.527 0.045 0.000 0.352 82 F C -0.068 175.706 175.800 -0.043 0.000 1.123 82 F CA -1.333 56.640 58.000 -0.044 0.000 1.044 82 F CB 0.712 39.683 39.000 -0.047 0.000 1.135 82 F HN 0.349 nan 8.300 nan 0.000 0.461 83 I N 2.029 122.673 120.570 0.125 0.000 2.478 83 I HA 0.235 4.441 4.170 0.059 0.000 0.287 83 I C -0.052 176.061 176.117 -0.006 0.000 1.042 83 I CA -0.580 60.744 61.300 0.040 0.000 1.067 83 I CB 2.087 40.096 38.000 0.014 0.000 1.233 83 I HN 0.323 nan 8.210 nan 0.000 0.431 84 S N 3.766 119.456 115.700 -0.017 0.000 2.568 84 S HA 0.343 4.848 4.470 0.059 0.000 0.282 84 S C 0.440 175.002 174.600 -0.062 0.000 1.338 84 S CA -0.612 57.562 58.200 -0.042 0.000 1.045 84 S CB 0.970 64.148 63.200 -0.037 0.000 0.873 84 S HN 0.692 nan 8.310 nan 0.000 0.516 85 A N 2.207 124.986 122.820 -0.069 0.000 2.450 85 A HA 0.356 4.711 4.320 0.059 0.000 0.255 85 A C 1.313 178.848 177.584 -0.082 0.000 1.096 85 A CA -0.184 51.803 52.037 -0.082 0.000 0.778 85 A CB 0.055 19.017 19.000 -0.063 0.000 1.031 85 A HN 0.918 nan 8.150 nan 0.000 0.494 86 S N 1.738 117.370 115.700 -0.113 0.000 2.439 86 S HA 0.116 4.621 4.470 0.059 0.000 0.224 86 S C 0.560 175.118 174.600 -0.071 0.000 1.029 86 S CA 0.772 58.916 58.200 -0.094 0.000 0.946 86 S CB -0.283 62.846 63.200 -0.118 0.000 0.797 86 S HN 0.914 nan 8.310 nan 0.000 0.504 87 K N -0.190 120.159 120.400 -0.086 0.000 2.568 87 K HA 0.643 4.998 4.320 0.059 0.000 0.273 87 K C -1.766 174.850 176.600 0.026 0.000 0.951 87 K CA -0.704 55.576 56.287 -0.012 0.000 0.854 87 K CB 1.658 34.160 32.500 0.002 0.000 1.424 87 K HN -0.064 nan 8.250 nan 0.000 0.427 88 S N 1.915 117.689 115.700 0.124 0.000 2.502 88 S HA 0.523 5.028 4.470 0.059 0.000 0.304 88 S C -0.593 174.125 174.600 0.198 0.000 1.097 88 S CA -0.803 57.512 58.200 0.192 0.000 1.045 88 S CB 0.599 63.974 63.200 0.292 0.000 1.019 88 S HN 0.500 nan 8.310 nan 0.000 0.481 89 I N 3.119 123.812 120.570 0.205 0.000 2.405 89 I HA 0.296 4.501 4.170 0.059 0.000 0.280 89 I C -0.477 175.771 176.117 0.219 0.000 1.027 89 I CA -0.725 60.690 61.300 0.192 0.000 1.161 89 I CB 1.258 39.388 38.000 0.217 0.000 1.300 89 I HN 0.250 nan 8.210 nan 0.000 0.463 90 V N 5.349 125.321 119.914 0.096 0.000 2.686 90 V HA 0.028 4.183 4.120 0.059 0.000 0.295 90 V C 0.824 176.998 176.094 0.133 0.000 1.055 90 V CA -0.317 62.009 62.300 0.044 0.000 1.050 90 V CB 0.782 32.532 31.823 -0.122 0.000 0.984 90 V HN 0.595 nan 8.190 nan 0.000 0.482 91 H N 7.041 126.090 119.070 -0.035 0.000 3.125 91 H HA -0.002 4.589 4.556 0.058 0.000 0.310 91 H C -1.643 173.668 175.328 -0.027 0.000 0.980 91 H CA -0.861 55.069 56.048 -0.197 0.000 1.422 91 H CB 1.423 30.887 29.762 -0.498 0.000 1.432 91 H HN 0.423 nan 8.280 nan 0.000 0.577 92 P HA -0.090 nan 4.420 nan 0.000 0.221 92 P C 0.711 178.058 177.300 0.079 0.000 1.145 92 P CA 1.192 64.295 63.100 0.004 0.000 0.795 92 P CB 0.405 32.086 31.700 -0.032 0.000 0.775 93 S N -2.888 112.925 115.700 0.187 0.000 2.572 93 S HA 0.086 4.591 4.470 0.059 0.000 0.228 93 S C 0.205 174.902 174.600 0.162 0.000 0.963 93 S CA -0.540 57.768 58.200 0.179 0.000 0.939 93 S CB -0.744 62.572 63.200 0.194 0.000 0.804 93 S HN 0.118 nan 8.310 nan 0.000 0.480 94 Y N 4.125 124.462 120.300 0.060 0.000 2.717 94 Y HA 0.177 4.763 4.550 0.060 0.000 0.330 94 Y C 0.120 176.011 175.900 -0.016 0.000 1.217 94 Y CA -0.422 57.674 58.100 -0.007 0.000 1.506 94 Y CB 0.127 38.587 38.460 -0.000 0.000 1.268 94 Y HN 0.060 nan 8.280 nan 0.000 0.561 95 N N 3.528 121.875 118.700 -0.588 0.000 2.443 95 N HA 0.092 4.867 4.740 0.059 0.000 0.269 95 N C 0.126 175.115 175.510 -0.868 0.000 0.985 95 N CA 0.180 52.877 53.050 -0.587 0.000 0.921 95 N CB 1.418 39.735 38.487 -0.284 0.000 1.195 95 N HN 0.728 nan 8.380 nan 0.000 0.492 96 S N 2.865 118.098 115.700 -0.777 0.000 2.515 96 S HA -0.004 4.501 4.470 0.059 0.000 0.231 96 S C 1.014 175.428 174.600 -0.309 0.000 0.987 96 S CA 0.317 58.193 58.200 -0.541 0.000 0.936 96 S CB 0.031 63.090 63.200 -0.235 0.000 0.766 96 S HN 0.539 nan 8.310 nan 0.000 0.528 97 N N 2.204 120.733 118.700 -0.285 0.000 2.220 97 N HA -0.028 4.747 4.740 0.059 0.000 0.182 97 N C 1.879 177.230 175.510 -0.265 0.000 1.023 97 N CA 1.936 54.851 53.050 -0.225 0.000 0.856 97 N CB -0.772 37.612 38.487 -0.172 0.000 0.997 97 N HN 0.763 nan 8.380 nan 0.000 0.429 98 T N -1.243 113.152 114.554 -0.266 0.000 3.044 98 T HA 0.282 4.667 4.350 0.059 0.000 0.250 98 T C 1.040 175.558 174.700 -0.304 0.000 1.081 98 T CA -0.085 61.855 62.100 -0.266 0.000 1.040 98 T CB 0.026 68.789 68.868 -0.174 0.000 0.962 98 T HN 0.187 nan 8.240 nan 0.000 0.506 99 L N 0.099 121.156 121.223 -0.276 0.000 4.696 99 L HA -0.184 4.191 4.340 0.059 0.000 0.425 99 L C 0.383 177.275 176.870 0.037 0.000 1.115 99 L CA 0.198 54.963 54.840 -0.125 0.000 0.996 99 L CB -2.501 39.376 42.059 -0.304 0.000 2.077 99 L HN 0.553 nan 8.230 nan 0.000 0.792 100 N N 1.329 120.011 118.700 -0.030 0.000 2.492 100 N HA 0.095 4.870 4.740 0.059 0.000 0.262 100 N C 0.508 176.061 175.510 0.071 0.000 1.202 100 N CA 0.655 53.723 53.050 0.031 0.000 0.926 100 N CB 0.268 38.747 38.487 -0.014 0.000 1.078 100 N HN 0.346 nan 8.380 nan 0.000 0.454 101 N N 1.010 119.740 118.700 0.051 0.000 2.758 101 N HA -0.194 4.581 4.740 0.059 0.000 0.248 101 N C -1.491 173.987 175.510 -0.054 0.000 1.076 101 N CA 0.269 53.244 53.050 -0.125 0.000 0.696 101 N CB -0.846 37.476 38.487 -0.275 0.000 0.979 101 N HN 0.578 nan 8.380 nan 0.000 0.550 102 D N 1.179 121.597 120.400 0.028 0.000 2.551 102 D HA 0.382 5.057 4.640 0.059 0.000 0.223 102 D C -0.405 175.799 176.300 -0.161 0.000 1.144 102 D CA 0.198 54.208 54.000 0.017 0.000 1.025 102 D CB -0.007 40.915 40.800 0.203 0.000 1.085 102 D HN 0.491 nan 8.370 nan 0.000 0.506 103 I N 1.862 122.270 120.570 -0.271 0.000 2.775 103 I HA 0.420 4.625 4.170 0.059 0.000 0.295 103 I C -1.834 174.226 176.117 -0.095 0.000 1.287 103 I CA -0.880 60.285 61.300 -0.226 0.000 1.029 103 I CB 1.810 39.553 38.000 -0.428 0.000 1.282 103 I HN 0.132 nan 8.210 nan 0.000 0.426 104 M N 7.576 127.195 119.600 0.031 0.000 2.433 104 M HA 0.552 5.067 4.480 0.059 0.000 0.290 104 M C -2.230 174.202 176.300 0.220 0.000 1.173 104 M CA -0.613 54.775 55.300 0.146 0.000 0.905 104 M CB 2.237 34.876 32.600 0.065 0.000 1.692 104 M HN 0.504 nan 8.290 nan 0.000 0.462 105 L N 4.978 126.375 121.223 0.291 0.000 2.317 105 L HA 0.629 5.004 4.340 0.059 0.000 0.281 105 L C -1.020 176.042 176.870 0.320 0.000 1.024 105 L CA -0.732 54.297 54.840 0.316 0.000 0.810 105 L CB 1.895 44.127 42.059 0.289 0.000 1.240 105 L HN 0.678 nan 8.230 nan 0.000 0.427 106 I N 2.942 123.680 120.570 0.280 0.000 2.436 106 I HA 0.331 4.536 4.170 0.059 0.000 0.289 106 I C -0.263 175.769 176.117 -0.142 0.000 1.010 106 I CA -0.604 60.749 61.300 0.089 0.000 1.098 106 I CB 2.006 40.031 38.000 0.041 0.000 1.266 106 I HN 0.508 nan 8.210 nan 0.000 0.434 107 K N 6.885 126.986 120.400 -0.497 0.000 2.183 107 K HA 0.549 4.905 4.320 0.059 0.000 0.274 107 K C -0.812 175.487 176.600 -0.502 0.000 1.009 107 K CA -0.574 55.104 56.287 -1.014 0.000 0.888 107 K CB 1.004 32.733 32.500 -1.285 0.000 1.078 107 K HN 0.548 nan 8.250 nan 0.000 0.459 108 L N 3.942 124.902 121.223 -0.437 0.000 2.417 108 L HA 0.140 4.515 4.340 0.059 0.000 0.268 108 L C 1.827 178.574 176.870 -0.206 0.000 1.158 108 L CA -0.119 54.579 54.840 -0.236 0.000 0.819 108 L CB 0.841 42.805 42.059 -0.158 0.000 1.112 108 L HN 0.844 nan 8.230 nan 0.000 0.458 109 K N 1.852 122.174 120.400 -0.131 0.000 2.147 109 K HA -0.050 4.305 4.320 0.059 0.000 0.205 109 K C 0.906 177.457 176.600 -0.083 0.000 1.049 109 K CA 1.556 57.784 56.287 -0.100 0.000 0.936 109 K CB -0.407 32.054 32.500 -0.065 0.000 0.722 109 K HN 0.815 nan 8.250 nan 0.000 0.446 110 S N -2.318 113.338 115.700 -0.073 0.000 2.588 110 S HA 0.722 5.227 4.470 0.059 0.000 0.275 110 S C -0.273 174.297 174.600 -0.050 0.000 1.130 110 S CA -0.477 57.692 58.200 -0.052 0.000 0.855 110 S CB 1.723 64.904 63.200 -0.032 0.000 1.116 110 S HN 0.869 nan 8.310 nan 0.000 0.472 111 A N 1.308 124.108 122.820 -0.033 0.000 2.440 111 A HA 0.682 5.037 4.320 0.059 0.000 0.251 111 A C 0.812 178.393 177.584 -0.005 0.000 1.089 111 A CA -0.057 51.969 52.037 -0.018 0.000 0.779 111 A CB -0.600 18.399 19.000 -0.000 0.000 1.022 111 A HN 1.697 nan 8.150 nan 0.000 0.492 112 A N 2.222 125.045 122.820 0.005 0.000 2.425 112 A HA 0.462 4.817 4.320 0.059 0.000 0.242 112 A C 0.842 178.437 177.584 0.019 0.000 1.077 112 A CA 0.485 52.532 52.037 0.017 0.000 0.781 112 A CB 0.042 19.061 19.000 0.032 0.000 1.020 112 A HN 1.417 nan 8.150 nan 0.000 0.494 113 S N 1.906 117.616 115.700 0.016 0.000 2.411 113 S HA 0.451 4.956 4.470 0.059 0.000 0.294 113 S C -0.174 174.440 174.600 0.023 0.000 1.115 113 S CA -0.577 57.632 58.200 0.016 0.000 1.071 113 S CB -0.752 62.452 63.200 0.007 0.000 0.967 113 S HN 0.485 nan 8.310 nan 0.000 0.488 114 L N 5.534 126.774 121.223 0.028 0.000 2.349 114 L HA 0.453 4.828 4.340 0.059 0.000 0.275 114 L C 0.365 177.253 176.870 0.030 0.000 1.115 114 L CA -0.469 54.392 54.840 0.036 0.000 0.820 114 L CB 0.415 42.499 42.059 0.042 0.000 1.135 114 L HN 0.843 nan 8.230 nan 0.000 0.445 115 N N -0.704 118.016 118.700 0.033 0.000 3.449 115 N HA 0.149 4.925 4.740 0.059 0.000 0.312 115 N C -0.203 175.326 175.510 0.032 0.000 1.557 115 N CA -0.718 52.349 53.050 0.027 0.000 0.864 115 N CB 0.659 39.158 38.487 0.020 0.000 1.799 115 N HN 0.163 nan 8.380 nan 0.000 0.554 116 S N -1.022 114.694 115.700 0.027 0.000 2.481 116 S HA 0.057 4.562 4.470 0.059 0.000 0.231 116 S C 1.103 175.720 174.600 0.029 0.000 0.996 116 S CA 0.723 58.941 58.200 0.029 0.000 0.942 116 S CB -0.379 62.835 63.200 0.023 0.000 0.768 116 S HN 0.463 nan 8.310 nan 0.000 0.520 117 R N -0.058 120.458 120.500 0.028 0.000 2.307 117 R HA 0.242 4.617 4.340 0.059 0.000 0.200 117 R C -0.506 175.814 176.300 0.033 0.000 0.893 117 R CA 0.226 56.341 56.100 0.026 0.000 1.042 117 R CB 0.738 31.052 30.300 0.022 0.000 1.059 117 R HN 0.087 nan 8.270 nan 0.000 0.530 118 V N 1.142 121.081 119.914 0.041 0.000 2.380 118 V HA 0.729 4.884 4.120 0.059 0.000 0.286 118 V C -0.731 175.404 176.094 0.068 0.000 1.015 118 V CA -0.771 61.562 62.300 0.055 0.000 0.834 118 V CB 1.268 33.121 31.823 0.051 0.000 1.009 118 V HN 0.227 nan 8.190 nan 0.000 0.428 119 A N 3.483 126.360 122.820 0.095 0.000 2.587 119 A HA 0.940 5.295 4.320 0.059 0.000 0.293 119 A C -0.155 177.521 177.584 0.154 0.000 1.087 119 A CA -0.329 51.773 52.037 0.108 0.000 0.692 119 A CB 2.039 21.101 19.000 0.102 0.000 1.291 119 A HN 0.940 nan 8.150 nan 0.000 0.407 120 S N 0.029 115.802 115.700 0.122 0.000 2.652 120 S HA 0.714 5.220 4.470 0.059 0.000 0.270 120 S C -0.261 174.388 174.600 0.081 0.000 1.243 120 S CA -0.335 57.935 58.200 0.117 0.000 0.999 120 S CB 1.037 64.288 63.200 0.084 0.000 0.973 120 S HN 1.302 nan 8.310 nan 0.000 0.544 121 I N 1.260 121.834 120.570 0.006 0.000 2.493 121 I HA 0.462 4.667 4.170 0.059 0.000 0.298 121 I C -0.133 175.928 176.117 -0.093 0.000 0.998 121 I CA -0.212 60.993 61.300 -0.158 0.000 1.137 121 I CB 1.848 39.540 38.000 -0.513 0.000 1.310 121 I HN 0.804 nan 8.210 nan 0.000 0.445 122 S N 6.699 122.347 115.700 -0.088 0.000 2.564 122 S HA 0.443 4.948 4.470 0.059 0.000 0.278 122 S C -0.100 174.471 174.600 -0.049 0.000 1.333 122 S CA -0.531 57.639 58.200 -0.050 0.000 1.048 122 S CB 0.320 63.496 63.200 -0.039 0.000 0.900 122 S HN 0.470 nan 8.310 nan 0.000 0.505 123 L N 4.185 125.396 121.223 -0.021 0.000 2.417 123 L HA 0.329 4.704 4.340 0.059 0.000 0.268 123 L C -1.852 175.015 176.870 -0.004 0.000 1.158 123 L CA -1.863 52.976 54.840 -0.002 0.000 0.819 123 L CB 0.071 42.139 42.059 0.014 0.000 1.112 123 L HN 0.386 nan 8.230 nan 0.000 0.458 124 P HA 0.150 nan 4.420 nan 0.000 0.274 124 P C -0.513 176.786 177.300 -0.001 0.000 1.231 124 P CA -0.412 62.685 63.100 -0.005 0.000 0.790 124 P CB 0.827 32.526 31.700 -0.002 0.000 0.951 128 c N 2.166 120.741 118.600 -0.042 0.000 2.605 128 c HA 0.798 5.403 4.570 0.059 0.000 0.404 128 c C 1.444 175.475 174.090 -0.098 0.000 1.284 128 c CA 0.257 56.546 56.329 -0.067 0.000 2.199 128 c CB -0.280 42.194 42.510 -0.060 0.000 2.647 128 c HN 1.092 nan 8.230 nan 0.000 0.604 129 A N 3.058 125.785 122.820 -0.155 0.000 2.322 129 A HA 0.612 4.967 4.320 0.059 0.000 0.269 129 A C 0.505 177.981 177.584 -0.179 0.000 1.094 129 A CA -0.149 51.785 52.037 -0.172 0.000 0.807 129 A CB 0.316 19.180 19.000 -0.226 0.000 1.047 129 A HN 1.079 nan 8.150 nan 0.000 0.487 133 G N 0.672 109.431 108.800 -0.067 0.000 2.199 133 G HA2 -0.105 3.890 3.960 0.059 0.000 0.254 133 G HA3 -0.105 3.890 3.960 0.059 0.000 0.254 133 G C 0.506 175.368 174.900 -0.064 0.000 0.982 133 G CA 0.690 45.755 45.100 -0.059 0.000 0.632 133 G HN 1.703 nan 8.290 nan 0.000 0.529 134 T N 2.731 117.235 114.554 -0.084 0.000 2.888 134 T HA 0.415 4.800 4.350 0.059 0.000 0.301 134 T C 0.360 175.015 174.700 -0.076 0.000 1.001 134 T CA 0.275 62.325 62.100 -0.083 0.000 1.147 134 T CB 1.106 69.906 68.868 -0.113 0.000 0.931 134 T HN 0.309 nan 8.240 nan 0.000 0.541 135 Q N 1.671 121.441 119.800 -0.049 0.000 2.243 135 Q HA 0.438 4.813 4.340 0.059 0.000 0.252 135 Q C -0.617 175.366 176.000 -0.027 0.000 0.909 135 Q CA -0.300 55.484 55.803 -0.032 0.000 0.922 135 Q CB 1.462 30.198 28.738 -0.003 0.000 1.215 135 Q HN 0.706 nan 8.270 nan 0.000 0.427 136 c N 1.761 120.347 118.600 -0.023 0.000 2.971 136 c HA 0.617 5.223 4.570 0.059 0.000 0.310 136 c C -0.614 173.484 174.090 0.014 0.000 1.285 136 c CA -0.858 55.460 56.329 -0.018 0.000 1.593 136 c CB 1.522 44.002 42.510 -0.051 0.000 2.076 136 c HN 0.757 nan 8.230 nan 0.000 0.472 137 L N 2.314 123.553 121.223 0.027 0.000 2.313 137 L HA 0.749 5.125 4.340 0.059 0.000 0.283 137 L C -0.887 175.999 176.870 0.026 0.000 1.013 137 L CA -0.022 54.846 54.840 0.047 0.000 0.816 137 L CB 0.491 42.599 42.059 0.082 0.000 1.236 137 L HN 0.588 nan 8.230 nan 0.000 0.419 138 I N 4.258 124.827 120.570 -0.002 0.000 2.433 138 I HA 0.630 4.835 4.170 0.059 0.000 0.292 138 I C -0.414 175.669 176.117 -0.057 0.000 1.001 138 I CA -0.280 61.014 61.300 -0.010 0.000 1.119 138 I CB 2.006 40.004 38.000 -0.004 0.000 1.289 138 I HN 0.716 nan 8.210 nan 0.000 0.438 139 S N 3.238 118.899 115.700 -0.065 0.000 2.588 139 S HA 1.010 5.515 4.470 0.059 0.000 0.275 139 S C -0.503 173.981 174.600 -0.193 0.000 1.130 139 S CA -0.856 57.231 58.200 -0.188 0.000 0.855 139 S CB 2.435 65.484 63.200 -0.253 0.000 1.116 139 S HN 1.104 nan 8.310 nan 0.000 0.472 140 G N -0.261 108.337 108.800 -0.336 0.000 2.338 140 G HA2 0.414 4.409 3.960 0.059 0.000 0.295 140 G HA3 0.414 4.409 3.960 0.059 0.000 0.295 140 G C -1.414 173.257 174.900 -0.382 0.000 1.461 140 G CA -0.822 44.114 45.100 -0.273 0.000 0.817 140 G HN 0.634 nan 8.290 nan 0.000 0.556 141 W N 1.266 122.505 121.300 -0.101 0.000 3.194 141 W HA 0.388 5.053 4.660 0.008 0.000 0.408 141 W C 1.017 177.530 176.519 -0.010 0.000 1.072 141 W CA -0.080 57.152 57.345 -0.188 0.000 1.953 141 W CB 0.853 29.964 29.460 -0.581 0.000 1.091 141 W HN 0.793 nan 8.180 nan 0.000 0.699 142 G N 1.085 110.053 108.800 0.280 0.000 2.563 142 G HA2 -0.026 3.969 3.960 0.059 0.000 0.283 142 G HA3 -0.026 3.969 3.960 0.059 0.000 0.283 142 G C -0.064 175.031 174.900 0.325 0.000 1.309 142 G CA -0.460 44.876 45.100 0.394 0.000 1.022 142 G HN -0.042 nan 8.290 nan 0.000 0.501 143 N N -0.913 117.928 118.700 0.234 0.000 2.407 143 N HA 0.031 4.806 4.740 0.059 0.000 0.250 143 N C 1.414 176.904 175.510 -0.033 0.000 1.236 143 N CA 0.766 53.745 53.050 -0.118 0.000 0.879 143 N CB 0.964 39.307 38.487 -0.239 0.000 1.088 143 N HN 0.453 nan 8.380 nan 0.000 0.450 144 T N -1.484 113.031 114.554 -0.066 0.000 3.069 144 T HA 0.310 4.695 4.350 0.059 0.000 0.252 144 T C 0.522 175.201 174.700 -0.034 0.000 1.053 144 T CA 0.024 62.108 62.100 -0.027 0.000 0.964 144 T CB -0.269 68.592 68.868 -0.012 0.000 1.005 144 T HN 0.565 nan 8.240 nan 0.000 0.532 145 K N 0.964 121.328 120.400 -0.059 0.000 2.259 145 K HA 0.729 5.085 4.320 0.059 0.000 0.252 145 K C 1.115 177.697 176.600 -0.029 0.000 0.936 145 K CA -0.251 56.010 56.287 -0.043 0.000 0.810 145 K CB 1.354 33.820 32.500 -0.057 0.000 1.143 145 K HN 0.205 nan 8.250 nan 0.000 0.427 146 S N -0.833 114.860 115.700 -0.011 0.000 2.414 146 S HA 0.041 4.546 4.470 0.059 0.000 0.227 146 S C 1.119 175.718 174.600 -0.001 0.000 1.022 146 S CA 1.013 59.215 58.200 0.002 0.000 0.958 146 S CB 0.164 63.370 63.200 0.010 0.000 0.797 146 S HN 0.789 nan 8.310 nan 0.000 0.493 147 S N 0.573 116.268 115.700 -0.008 0.000 2.530 147 S HA 0.621 5.127 4.470 0.059 0.000 0.322 147 S C 0.177 174.765 174.600 -0.020 0.000 1.085 147 S CA 0.187 58.382 58.200 -0.008 0.000 1.096 147 S CB 0.232 63.429 63.200 -0.004 0.000 0.988 147 S HN 1.392 nan 8.310 nan 0.000 0.466 148 G N 3.250 112.036 108.800 -0.024 0.000 2.710 148 G HA2 -0.104 3.891 3.960 0.059 0.000 0.668 148 G HA3 -0.104 3.891 3.960 0.059 0.000 0.668 148 G C -0.573 174.281 174.900 -0.076 0.000 1.320 148 G CA -0.460 44.618 45.100 -0.036 0.000 0.860 148 G HN 0.898 nan 8.290 nan 0.000 0.538 149 T N 0.325 114.822 114.554 -0.094 0.000 2.792 149 T HA 0.697 5.082 4.350 0.059 0.000 0.280 149 T C -0.195 174.392 174.700 -0.188 0.000 0.990 149 T CA 0.450 62.434 62.100 -0.193 0.000 0.960 149 T CB 1.483 70.268 68.868 -0.139 0.000 0.939 149 T HN 1.580 nan 8.240 nan 0.000 0.439 150 S N 3.303 118.821 115.700 -0.302 0.000 2.536 150 S HA 0.452 4.958 4.470 0.059 0.000 0.246 150 S C -1.696 172.782 174.600 -0.204 0.000 1.077 150 S CA -0.618 57.478 58.200 -0.173 0.000 1.091 150 S CB 0.127 63.279 63.200 -0.079 0.000 1.148 150 S HN 0.523 nan 8.310 nan 0.000 0.447 151 Y N 4.609 124.942 120.300 0.054 0.000 2.320 151 Y HA 0.529 5.106 4.550 0.045 0.000 0.334 151 Y C -1.555 174.385 175.900 0.066 0.000 1.055 151 Y CA -1.677 56.465 58.100 0.069 0.000 1.143 151 Y CB 0.829 39.337 38.460 0.080 0.000 1.193 151 Y HN 0.486 nan 8.280 nan 0.000 0.477 152 P HA 0.170 nan 4.420 nan 0.000 0.279 152 P C -0.336 177.084 177.300 0.201 0.000 1.252 152 P CA -0.293 62.912 63.100 0.174 0.000 0.811 152 P CB 1.715 33.496 31.700 0.135 0.000 1.035 153 D N -0.533 119.960 120.400 0.155 0.000 2.162 153 D HA -0.007 4.668 4.640 0.059 0.000 0.205 153 D C 0.875 177.319 176.300 0.240 0.000 0.964 153 D CA 1.123 55.205 54.000 0.137 0.000 0.847 153 D CB 0.113 40.967 40.800 0.090 0.000 0.988 153 D HN 0.285 nan 8.370 nan 0.000 0.480 154 V N -0.739 119.314 119.914 0.232 0.000 2.975 154 V HA 0.460 4.615 4.120 0.059 0.000 0.318 154 V C -0.043 176.110 176.094 0.099 0.000 1.077 154 V CA -1.276 61.171 62.300 0.244 0.000 1.000 154 V CB 1.841 33.730 31.823 0.111 0.000 1.066 154 V HN -0.104 nan 8.190 nan 0.000 0.452 155 L N 2.908 124.077 121.223 -0.089 0.000 2.410 155 L HA 0.431 4.806 4.340 0.059 0.000 0.273 155 L C 0.165 176.780 176.870 -0.425 0.000 1.152 155 L CA 0.559 54.989 54.840 -0.684 0.000 0.855 155 L CB 0.021 41.627 42.059 -0.756 0.000 1.129 155 L HN 0.742 nan 8.230 nan 0.000 0.463 156 K N 4.119 124.247 120.400 -0.453 0.000 2.156 156 K HA 0.538 4.893 4.320 0.059 0.000 0.250 156 K C -1.119 175.233 176.600 -0.414 0.000 0.955 156 K CA -0.458 55.624 56.287 -0.342 0.000 0.855 156 K CB 1.720 34.090 32.500 -0.215 0.000 1.101 156 K HN 0.597 nan 8.250 nan 0.000 0.434 157 c N 1.681 119.943 118.600 -0.563 0.000 2.712 157 c HA 0.669 5.275 4.570 0.059 0.000 0.308 157 c C -1.057 172.660 174.090 -0.622 0.000 1.201 157 c CA -0.805 55.127 56.329 -0.663 0.000 1.554 157 c CB 1.340 43.282 42.510 -0.945 0.000 2.117 157 c HN 0.754 nan 8.230 nan 0.000 0.480 158 L N 2.861 123.924 121.223 -0.266 0.000 2.505 158 L HA 0.506 4.881 4.340 0.059 0.000 0.266 158 L C -0.936 175.994 176.870 0.101 0.000 0.954 158 L CA -0.166 54.664 54.840 -0.017 0.000 0.852 158 L CB 1.195 43.272 42.059 0.030 0.000 1.282 158 L HN 0.604 nan 8.230 nan 0.000 0.403 159 K N 4.149 124.682 120.400 0.223 0.000 2.227 159 K HA 0.831 5.186 4.320 0.059 0.000 0.280 159 K C -0.845 175.892 176.600 0.228 0.000 1.041 159 K CA -0.360 56.042 56.287 0.192 0.000 0.905 159 K CB 1.534 34.152 32.500 0.197 0.000 1.068 159 K HN 0.709 nan 8.250 nan 0.000 0.470 160 A N 4.509 127.394 122.820 0.109 0.000 2.520 160 A HA 0.593 4.948 4.320 0.059 0.000 0.298 160 A C -2.786 174.730 177.584 -0.114 0.000 1.051 160 A CA -1.502 50.528 52.037 -0.012 0.000 0.690 160 A CB 1.646 20.647 19.000 0.003 0.000 1.281 160 A HN 0.421 nan 8.150 nan 0.000 0.402 161 P HA 0.514 nan 4.420 nan 0.000 0.285 161 P C -0.598 176.627 177.300 -0.126 0.000 1.269 161 P CA -0.428 62.579 63.100 -0.154 0.000 0.844 161 P CB 0.947 32.549 31.700 -0.164 0.000 1.094 162 I N 2.064 122.579 120.570 -0.092 0.000 2.533 162 I HA 0.097 4.302 4.170 0.059 0.000 0.284 162 I C 0.909 177.006 176.117 -0.034 0.000 1.109 162 I CA -0.246 61.023 61.300 -0.051 0.000 1.412 162 I CB 0.021 37.908 38.000 -0.190 0.000 1.396 162 I HN 0.102 nan 8.210 nan 0.000 0.543 163 L N 5.375 126.614 121.223 0.028 0.000 2.421 163 L HA 0.287 4.663 4.340 0.059 0.000 0.263 163 L C 0.855 177.740 176.870 0.026 0.000 1.122 163 L CA -0.574 54.275 54.840 0.016 0.000 0.804 163 L CB 1.045 43.123 42.059 0.033 0.000 1.150 163 L HN 0.683 nan 8.230 nan 0.000 0.457 164 S N -0.740 114.968 115.700 0.013 0.000 2.584 164 S HA 0.094 4.599 4.470 0.059 0.000 0.270 164 S C 0.882 175.506 174.600 0.040 0.000 1.346 164 S CA 0.014 58.224 58.200 0.016 0.000 1.018 164 S CB 0.938 64.142 63.200 0.008 0.000 0.899 164 S HN 0.733 nan 8.310 nan 0.000 0.542 165 D N 1.275 121.699 120.400 0.040 0.000 2.178 165 D HA -0.097 4.578 4.640 0.059 0.000 0.201 165 D C 2.267 178.599 176.300 0.053 0.000 0.980 165 D CA 1.806 55.841 54.000 0.058 0.000 0.842 165 D CB -0.985 39.845 40.800 0.050 0.000 0.948 165 D HN 0.803 nan 8.370 nan 0.000 0.472 166 S N -0.532 115.189 115.700 0.036 0.000 2.387 166 S HA -0.089 4.416 4.470 0.059 0.000 0.226 166 S C 2.268 176.886 174.600 0.030 0.000 1.026 166 S CA 1.606 59.825 58.200 0.031 0.000 0.972 166 S CB -0.043 63.169 63.200 0.020 0.000 0.814 166 S HN 0.389 nan 8.310 nan 0.000 0.477 167 S N 0.746 116.462 115.700 0.026 0.000 2.368 167 S HA -0.112 4.394 4.470 0.059 0.000 0.225 167 S C 2.155 176.773 174.600 0.030 0.000 1.030 167 S CA 1.023 59.234 58.200 0.019 0.000 0.999 167 S CB -0.928 62.280 63.200 0.014 0.000 0.844 167 S HN 0.755 nan 8.310 nan 0.000 0.459 168 c N 2.086 120.723 118.600 0.062 0.000 2.436 168 c HA -0.053 4.552 4.570 0.059 0.000 0.277 168 c C 2.476 176.645 174.090 0.131 0.000 1.241 168 c CA 1.031 57.426 56.329 0.109 0.000 1.721 168 c CB -1.081 41.506 42.510 0.128 0.000 2.043 168 c HN 0.538 nan 8.230 nan 0.000 0.472 169 K N 0.498 120.962 120.400 0.105 0.000 2.211 169 K HA -0.073 4.283 4.320 0.059 0.000 0.203 169 K C 2.140 178.783 176.600 0.072 0.000 1.050 169 K CA 1.601 57.952 56.287 0.108 0.000 0.945 169 K CB -0.136 32.414 32.500 0.084 0.000 0.732 169 K HN 0.478 nan 8.250 nan 0.000 0.451 170 S N 0.924 116.644 115.700 0.034 0.000 2.402 170 S HA -0.096 4.409 4.470 0.059 0.000 0.229 170 S C 2.087 176.661 174.600 -0.044 0.000 1.021 170 S CA 1.085 59.286 58.200 0.002 0.000 0.974 170 S CB -0.060 63.135 63.200 -0.008 0.000 0.800 170 S HN 0.414 nan 8.310 nan 0.000 0.484 171 A N 0.094 122.858 122.820 -0.095 0.000 1.968 171 A HA 0.087 4.442 4.320 0.059 0.000 0.217 171 A C 0.418 177.729 177.584 -0.455 0.000 1.169 171 A CA 0.881 52.731 52.037 -0.313 0.000 0.638 171 A CB -0.252 18.487 19.000 -0.436 0.000 0.812 171 A HN 0.518 nan 8.150 nan 0.000 0.446 172 Y N -0.648 119.693 120.300 0.069 0.000 2.511 172 Y HA 0.331 4.916 4.550 0.058 0.000 0.356 172 Y C -2.774 173.190 175.900 0.105 0.000 1.002 172 Y CA -3.403 54.769 58.100 0.120 0.000 1.127 172 Y CB 0.237 38.817 38.460 0.201 0.000 1.137 172 Y HN 0.094 nan 8.280 nan 0.000 0.652 173 P HA 0.105 nan 4.420 nan 0.000 0.261 173 P C 1.058 178.429 177.300 0.118 0.000 1.183 173 P CA 1.612 64.782 63.100 0.115 0.000 0.761 173 P CB 0.739 32.480 31.700 0.068 0.000 0.785 174 G N 3.151 112.012 108.800 0.100 0.000 2.179 174 G HA2 -0.312 3.683 3.960 0.059 0.000 0.260 174 G HA3 -0.312 3.683 3.960 0.059 0.000 0.260 174 G C 0.723 175.670 174.900 0.078 0.000 0.977 174 G CA 0.165 45.309 45.100 0.073 0.000 0.641 174 G HN 0.564 nan 8.290 nan 0.000 0.533 175 Q N -0.743 119.139 119.800 0.137 0.000 2.214 175 Q HA 0.378 4.753 4.340 0.059 0.000 0.229 175 Q C 0.479 176.597 176.000 0.195 0.000 0.835 175 Q CA -0.154 55.725 55.803 0.127 0.000 0.953 175 Q CB 1.049 29.895 28.738 0.180 0.000 1.131 175 Q HN 0.485 nan 8.270 nan 0.000 0.501 176 I N 2.526 123.217 120.570 0.201 0.000 2.304 176 I HA 0.172 4.377 4.170 0.059 0.000 0.291 176 I C 0.751 176.946 176.117 0.131 0.000 1.018 176 I CA 0.013 61.429 61.300 0.195 0.000 1.260 176 I CB 0.741 38.851 38.000 0.183 0.000 1.390 176 I HN 0.054 nan 8.210 nan 0.000 0.475 177 T N 1.425 116.054 114.554 0.125 0.000 2.897 177 T HA 0.239 4.624 4.350 0.059 0.000 0.278 177 T C 1.283 176.037 174.700 0.089 0.000 0.981 177 T CA -0.225 61.927 62.100 0.086 0.000 0.973 177 T CB 1.303 70.212 68.868 0.068 0.000 1.092 177 T HN 0.575 nan 8.240 nan 0.000 0.543 178 S N 0.277 116.014 115.700 0.061 0.000 2.474 178 S HA -0.091 4.414 4.470 0.059 0.000 0.235 178 S C 1.120 175.759 174.600 0.065 0.000 0.997 178 S CA 0.378 58.609 58.200 0.053 0.000 0.949 178 S CB -0.697 62.514 63.200 0.018 0.000 0.766 178 S HN 0.690 nan 8.310 nan 0.000 0.517 179 N N 0.992 119.741 118.700 0.082 0.000 2.314 179 N HA 0.351 5.126 4.740 0.059 0.000 0.200 179 N C -0.337 175.290 175.510 0.196 0.000 1.135 179 N CA 0.319 53.450 53.050 0.136 0.000 0.835 179 N CB 0.078 38.660 38.487 0.159 0.000 0.989 179 N HN 0.555 nan 8.380 nan 0.000 0.478 180 M N 0.095 119.799 119.600 0.174 0.000 2.572 180 M HA 0.467 4.982 4.480 0.059 0.000 0.299 180 M C -1.226 175.194 176.300 0.200 0.000 1.205 180 M CA -1.017 54.360 55.300 0.130 0.000 0.876 180 M CB 2.524 35.188 32.600 0.107 0.000 1.728 180 M HN -0.053 nan 8.290 nan 0.000 0.458 181 F N -1.148 118.846 119.950 0.073 0.000 2.643 181 F HA 0.839 5.401 4.527 0.058 0.000 0.314 181 F C -1.409 174.438 175.800 0.079 0.000 1.096 181 F CA -1.268 56.771 58.000 0.064 0.000 0.953 181 F CB 0.795 39.829 39.000 0.058 0.000 1.345 181 F HN 0.465 nan 8.300 nan 0.000 0.468 182 c N 2.009 120.771 118.600 0.270 0.000 2.370 182 c HA 0.910 5.515 4.570 0.059 0.000 0.354 182 c C 0.101 174.386 174.090 0.326 0.000 1.218 182 c CA -0.160 56.281 56.329 0.186 0.000 2.154 182 c CB 0.499 43.088 42.510 0.131 0.000 2.391 182 c HN 1.021 nan 8.230 nan 0.000 0.540 183 A N 2.400 125.394 122.820 0.290 0.000 2.499 183 A HA 0.634 4.989 4.320 0.059 0.000 0.280 183 A C -1.418 176.214 177.584 0.081 0.000 1.135 183 A CA -0.357 51.766 52.037 0.143 0.000 0.744 183 A CB 0.248 19.249 19.000 0.001 0.000 1.213 183 A HN 0.797 nan 8.150 nan 0.000 0.434 184 Y N 2.908 123.241 120.300 0.056 0.000 2.383 184 Y HA 0.294 4.879 4.550 0.058 0.000 0.344 184 Y C 1.274 177.192 175.900 0.029 0.000 0.986 184 Y CA -0.416 57.707 58.100 0.039 0.000 1.175 184 Y CB 1.095 39.576 38.460 0.035 0.000 1.152 184 Y HN 0.649 nan 8.280 nan 0.000 0.511 185 L N 2.325 123.623 121.223 0.126 0.000 2.275 185 L HA -0.148 4.228 4.340 0.059 0.000 0.215 185 L C 2.216 179.132 176.870 0.076 0.000 1.119 185 L CA 0.981 55.864 54.840 0.072 0.000 0.790 185 L CB -0.129 41.951 42.059 0.035 0.000 0.919 185 L HN 0.725 nan 8.230 nan 0.000 0.443 186 E N 1.120 121.383 120.200 0.105 0.000 2.482 186 E HA 0.013 4.399 4.350 0.059 0.000 0.196 186 E C 0.759 177.394 176.600 0.058 0.000 1.047 186 E CA 0.768 57.209 56.400 0.068 0.000 0.869 186 E CB 0.069 29.806 29.700 0.063 0.000 0.836 186 E HN 0.276 nan 8.360 nan 0.000 0.520 187 G N 1.839 110.691 108.800 0.086 0.000 3.405 187 G HA2 -0.204 3.791 3.960 0.059 0.000 0.676 187 G HA3 -0.204 3.791 3.960 0.059 0.000 0.676 187 G C -0.734 174.185 174.900 0.033 0.000 1.039 187 G CA -0.153 44.986 45.100 0.064 0.000 0.855 187 G HN 0.213 nan 8.290 nan 0.000 0.443 188 K N 0.431 120.833 120.400 0.003 0.000 6.958 188 K HA -0.026 4.329 4.320 0.059 0.000 0.778 188 K C -0.539 176.161 176.600 0.166 0.000 2.415 188 K CA 1.436 57.739 56.287 0.027 0.000 1.749 188 K CB -0.243 32.157 32.500 -0.166 0.000 2.102 188 K HN 1.052 nan 8.250 nan 0.000 0.285 189 D N 0.186 120.665 120.400 0.132 0.000 2.671 189 D HA 0.302 4.977 4.640 0.059 0.000 0.273 189 D C -0.858 175.518 176.300 0.126 0.000 1.264 189 D CA 0.118 54.210 54.000 0.154 0.000 0.788 189 D CB 1.402 42.275 40.800 0.123 0.000 1.324 189 D HN 0.306 nan 8.370 nan 0.000 0.424 190 S N -0.332 115.460 115.700 0.153 0.000 2.645 190 S HA 0.725 5.230 4.470 0.059 0.000 0.266 190 S C 0.171 174.829 174.600 0.097 0.000 1.258 190 S CA -0.438 57.840 58.200 0.129 0.000 0.990 190 S CB 1.372 64.680 63.200 0.179 0.000 0.967 190 S HN 0.692 nan 8.310 nan 0.000 0.556 191 c N -0.536 118.127 118.600 0.105 0.000 3.292 191 c HA 0.473 5.078 4.570 0.059 0.000 0.369 191 c C -0.827 173.356 174.090 0.155 0.000 1.664 191 c CA -0.544 55.849 56.329 0.106 0.000 1.204 191 c CB 0.911 43.470 42.510 0.082 0.000 1.978 191 c HN 1.060 nan 8.230 nan 0.000 0.435 192 Q N 0.315 120.214 119.800 0.166 0.000 2.308 192 Q HA 0.358 4.733 4.340 0.059 0.000 0.313 192 Q C 1.100 177.308 176.000 0.347 0.000 1.075 192 Q CA 1.922 57.865 55.803 0.234 0.000 0.995 192 Q CB 0.134 29.009 28.738 0.228 0.000 1.107 192 Q HN 1.501 nan 8.270 nan 0.000 0.380 193 G N 3.702 112.701 108.800 0.331 0.000 2.232 193 G HA2 -0.212 3.784 3.960 0.059 0.000 0.226 193 G HA3 -0.212 3.784 3.960 0.059 0.000 0.226 193 G C 0.382 175.525 174.900 0.406 0.000 0.996 193 G CA 0.202 45.541 45.100 0.398 0.000 0.626 193 G HN 0.729 nan 8.290 nan 0.000 0.509 194 D N 1.024 121.598 120.400 0.289 0.000 2.354 194 D HA 0.208 4.883 4.640 0.059 0.000 0.209 194 D C 1.307 177.717 176.300 0.183 0.000 1.015 194 D CA 0.638 54.776 54.000 0.229 0.000 0.867 194 D CB 0.144 41.047 40.800 0.171 0.000 0.933 194 D HN 0.337 nan 8.370 nan 0.000 0.520 195 S N -0.301 115.510 115.700 0.185 0.000 2.642 195 S HA 0.235 4.741 4.470 0.059 0.000 0.308 195 S C 1.559 176.178 174.600 0.032 0.000 1.255 195 S CA 0.962 59.257 58.200 0.160 0.000 1.057 195 S CB 0.661 64.025 63.200 0.273 0.000 0.785 195 S HN 0.500 nan 8.310 nan 0.000 0.500 196 G N 2.384 111.189 108.800 0.007 0.000 2.225 196 G HA2 -0.193 3.802 3.960 0.059 0.000 0.254 196 G HA3 -0.193 3.802 3.960 0.059 0.000 0.254 196 G C 0.428 175.356 174.900 0.046 0.000 0.988 196 G CA -0.006 45.077 45.100 -0.029 0.000 0.625 196 G HN 1.129 nan 8.290 nan 0.000 0.527 197 G N 0.646 109.501 108.800 0.092 0.000 2.616 197 G HA2 0.616 4.611 3.960 0.059 0.000 0.268 197 G HA3 0.616 4.611 3.960 0.059 0.000 0.268 197 G C -1.975 173.006 174.900 0.134 0.000 1.213 197 G CA -0.327 44.843 45.100 0.117 0.000 0.926 197 G HN 0.330 nan 8.290 nan 0.000 0.523 198 P HA 0.320 nan 4.420 nan 0.000 0.282 198 P C -0.768 176.600 177.300 0.113 0.000 1.249 198 P CA -0.410 62.783 63.100 0.155 0.000 0.806 198 P CB 1.813 33.681 31.700 0.280 0.000 0.984 199 V N 3.532 123.491 119.914 0.075 0.000 2.349 199 V HA 0.238 4.393 4.120 0.059 0.000 0.284 199 V C 0.203 176.312 176.094 0.024 0.000 1.014 199 V CA -0.645 61.665 62.300 0.016 0.000 0.826 199 V CB 1.688 33.483 31.823 -0.046 0.000 1.009 199 V HN 0.266 nan 8.190 nan 0.000 0.431 200 V N 4.045 123.968 119.914 0.014 0.000 2.417 200 V HA 0.516 4.671 4.120 0.059 0.000 0.291 200 V C -0.280 175.802 176.094 -0.021 0.000 1.024 200 V CA -0.310 61.974 62.300 -0.027 0.000 0.861 200 V CB 1.789 33.581 31.823 -0.052 0.000 0.985 200 V HN 0.986 nan 8.190 nan 0.000 0.436 201 c N 2.599 121.173 118.600 -0.043 0.000 2.397 201 c HA 0.520 5.125 4.570 0.059 0.000 0.325 201 c C 0.732 174.796 174.090 -0.044 0.000 1.201 201 c CA -0.929 55.373 56.329 -0.045 0.000 1.377 201 c CB 0.519 42.984 42.510 -0.075 0.000 2.038 201 c HN 1.023 nan 8.230 nan 0.000 0.457 202 S N 1.227 116.910 115.700 -0.029 0.000 3.631 202 S HA -0.106 4.399 4.470 0.059 0.000 0.366 202 S C 1.254 175.837 174.600 -0.028 0.000 0.993 202 S CA 1.479 59.664 58.200 -0.024 0.000 1.167 202 S CB -1.586 61.596 63.200 -0.030 0.000 0.909 202 S HN 2.547 nan 8.310 nan 0.000 0.478 203 G N -0.649 108.133 108.800 -0.029 0.000 2.168 203 G HA2 -0.353 3.642 3.960 0.059 0.000 0.263 203 G HA3 -0.353 3.642 3.960 0.059 0.000 0.263 203 G C 0.051 174.904 174.900 -0.078 0.000 0.977 203 G CA 0.991 46.064 45.100 -0.044 0.000 0.659 203 G HN 0.653 nan 8.290 nan 0.000 0.533 210 Q N 2.413 122.240 119.800 0.045 0.000 2.378 210 Q HA 0.520 4.895 4.340 0.059 0.000 0.229 210 Q C 0.550 176.720 176.000 0.283 0.000 0.882 210 Q CA 0.807 56.662 55.803 0.087 0.000 0.936 210 Q CB 1.911 30.625 28.738 -0.040 0.000 1.092 210 Q HN 0.770 nan 8.270 nan 0.000 0.535 211 G N 0.163 109.132 108.800 0.281 0.000 2.695 211 G HA2 0.679 4.675 3.960 0.059 0.000 0.290 211 G HA3 0.679 4.675 3.960 0.059 0.000 0.290 211 G C -1.370 173.640 174.900 0.183 0.000 1.410 211 G CA -0.576 44.711 45.100 0.312 0.000 0.844 211 G HN 0.013 nan 8.290 nan 0.000 0.478 212 I N 0.618 121.292 120.570 0.173 0.000 2.466 212 I HA 0.260 4.466 4.170 0.059 0.000 0.289 212 I C -0.036 176.207 176.117 0.210 0.000 1.026 212 I CA -1.092 60.300 61.300 0.153 0.000 1.078 212 I CB 2.377 40.426 38.000 0.082 0.000 1.249 212 I HN 0.139 nan 8.210 nan 0.000 0.429 213 V N 5.107 125.162 119.914 0.236 0.000 2.475 213 V HA -0.036 4.119 4.120 0.059 0.000 0.292 213 V C 0.856 176.986 176.094 0.061 0.000 1.003 213 V CA 0.766 63.163 62.300 0.162 0.000 1.120 213 V CB 0.623 32.558 31.823 0.188 0.000 0.937 213 V HN 0.983 nan 8.190 nan 0.000 0.476 214 S N 5.283 120.922 115.700 -0.102 0.000 3.142 214 S HA 0.355 4.860 4.470 0.059 0.000 0.223 214 S C 0.038 174.727 174.600 0.149 0.000 0.939 214 S CA 0.002 58.278 58.200 0.125 0.000 0.826 214 S CB 0.527 63.784 63.200 0.096 0.000 0.823 214 S HN 0.868 nan 8.310 nan 0.000 0.612 215 W N -0.122 121.012 121.300 -0.277 0.000 2.961 215 W HA 0.668 5.362 4.660 0.058 0.000 0.368 215 W C -0.373 175.969 176.519 -0.295 0.000 1.213 215 W CA -0.511 56.675 57.345 -0.264 0.000 1.173 215 W CB 0.333 29.636 29.460 -0.263 0.000 1.487 215 W HN 0.551 nan 8.180 nan 0.000 0.585 216 G N 0.072 108.923 108.800 0.084 0.000 2.488 216 G HA2 0.444 4.439 3.960 0.059 0.000 0.301 216 G HA3 0.444 4.439 3.960 0.059 0.000 0.301 216 G C -1.994 173.037 174.900 0.218 0.000 1.339 216 G CA -0.191 44.879 45.100 -0.051 0.000 0.803 216 G HN 0.689 nan 8.290 nan 0.000 0.482 220 c N 0.912 119.549 118.600 0.061 0.000 3.465 220 c HA 0.820 5.425 4.570 0.059 0.000 0.193 220 c C -0.504 173.619 174.090 0.055 0.000 1.515 220 c CA -0.769 55.596 56.329 0.059 0.000 1.340 220 c CB -0.831 41.710 42.510 0.052 0.000 1.928 220 c HN 0.638 nan 8.230 nan 0.000 0.510 221 Q N -0.219 119.614 119.800 0.055 0.000 2.920 221 Q HA 0.303 4.678 4.340 0.059 0.000 0.255 221 Q C -0.654 175.369 176.000 0.038 0.000 0.976 221 Q CA -0.317 55.511 55.803 0.042 0.000 0.862 221 Q CB 0.589 29.353 28.738 0.043 0.000 1.952 221 Q HN 0.521 nan 8.270 nan 0.000 0.489 222 K N 1.042 121.457 120.400 0.026 0.000 2.382 222 K HA 0.326 4.682 4.320 0.059 0.000 0.275 222 K C 0.648 177.248 176.600 -0.001 0.000 1.009 222 K CA 0.589 56.888 56.287 0.020 0.000 0.970 222 K CB -0.248 32.261 32.500 0.014 0.000 0.934 222 K HN 0.645 nan 8.250 nan 0.000 0.479 223 N N -1.663 117.032 118.700 -0.008 0.000 2.753 223 N HA -0.165 4.610 4.740 0.059 0.000 0.251 223 N C -0.235 175.205 175.510 -0.117 0.000 1.097 223 N CA 1.910 54.928 53.050 -0.053 0.000 0.786 223 N CB -1.456 36.996 38.487 -0.059 0.000 1.137 223 N HN 1.153 nan 8.380 nan 0.000 0.566 224 K N -0.119 120.244 120.400 -0.061 0.000 2.753 224 K HA 0.390 4.745 4.320 0.059 0.000 0.185 224 K C -2.569 174.075 176.600 0.074 0.000 1.071 224 K CA -1.144 55.102 56.287 -0.067 0.000 0.999 224 K CB 1.206 33.717 32.500 0.018 0.000 1.244 224 K HN 0.043 nan 8.250 nan 0.000 0.594 225 P HA 0.306 nan 4.420 nan 0.000 0.274 225 P C 0.538 177.892 177.300 0.091 0.000 1.256 225 P CA -0.014 63.152 63.100 0.109 0.000 0.795 225 P CB 0.894 32.650 31.700 0.094 0.000 1.038 226 G N -0.477 108.346 108.800 0.039 0.000 2.483 226 G HA2 0.431 4.426 3.960 0.059 0.000 0.248 226 G HA3 0.431 4.426 3.960 0.059 0.000 0.248 226 G C -0.644 173.967 174.900 -0.482 0.000 1.248 226 G CA -0.374 44.595 45.100 -0.219 0.000 0.838 226 G HN 0.331 nan 8.290 nan 0.000 0.566 227 V N 1.591 120.874 119.914 -1.050 0.000 2.513 227 V HA 0.479 4.635 4.120 0.059 0.000 0.299 227 V C -1.005 174.287 176.094 -1.337 0.000 1.035 227 V CA -0.641 60.951 62.300 -1.181 0.000 0.889 227 V CB 1.078 31.755 31.823 -1.911 0.000 0.988 227 V HN 0.644 nan 8.190 nan 0.000 0.440 228 Y N 0.665 120.545 120.300 -0.701 0.000 2.462 228 Y HA 0.460 5.044 4.550 0.056 0.000 0.346 228 Y C 0.759 176.341 175.900 -0.529 0.000 0.976 228 Y CA -0.842 56.848 58.100 -0.684 0.000 1.044 228 Y CB 1.970 39.743 38.460 -1.145 0.000 1.230 228 Y HN 0.545 nan 8.280 nan 0.000 0.455 229 T N 2.945 117.450 114.554 -0.083 0.000 2.888 229 T HA 0.038 4.423 4.350 0.059 0.000 0.301 229 T C 0.045 174.862 174.700 0.195 0.000 1.001 229 T CA -0.343 61.791 62.100 0.057 0.000 1.147 229 T CB 0.121 69.013 68.868 0.040 0.000 0.931 229 T HN 0.389 nan 8.240 nan 0.000 0.541 230 K N 3.882 124.484 120.400 0.338 0.000 2.183 230 K HA 0.226 4.581 4.320 0.059 0.000 0.272 230 K C 0.993 177.843 176.600 0.417 0.000 1.113 230 K CA -0.335 56.235 56.287 0.471 0.000 0.949 230 K CB -0.055 32.686 32.500 0.402 0.000 1.365 230 K HN 0.378 nan 8.250 nan 0.000 0.420 231 V N 3.443 123.578 119.914 0.369 0.000 2.490 231 V HA -0.316 3.839 4.120 0.059 0.000 0.250 231 V C 2.226 178.484 176.094 0.273 0.000 1.061 231 V CA 1.790 64.293 62.300 0.338 0.000 1.064 231 V CB -0.834 31.122 31.823 0.223 0.000 0.670 231 V HN 1.012 nan 8.190 nan 0.000 0.461 232 c N 0.218 118.916 118.600 0.163 0.000 2.422 232 c HA -0.063 4.542 4.570 0.059 0.000 0.286 232 c C 2.201 176.313 174.090 0.037 0.000 1.412 232 c CA 0.475 56.852 56.329 0.081 0.000 1.786 232 c CB -1.674 40.852 42.510 0.027 0.000 1.835 232 c HN 0.565 nan 8.230 nan 0.000 0.533 233 N N 0.035 118.723 118.700 -0.020 0.000 2.515 233 N HA 0.040 4.815 4.740 0.059 0.000 0.185 233 N C 0.595 175.861 175.510 -0.407 0.000 1.109 233 N CA 0.920 53.818 53.050 -0.254 0.000 0.903 233 N CB -0.357 37.863 38.487 -0.444 0.000 0.969 233 N HN 0.763 nan 8.380 nan 0.000 0.450 234 Y N -1.112 119.253 120.300 0.108 0.000 2.531 234 Y HA 0.256 4.842 4.550 0.060 0.000 0.249 234 Y C 1.742 177.779 175.900 0.229 0.000 1.168 234 Y CA -0.265 57.952 58.100 0.195 0.000 1.226 234 Y CB 0.314 38.903 38.460 0.216 0.000 1.177 234 Y HN -0.199 nan 8.280 nan 0.000 0.527 235 V N -1.041 119.008 119.914 0.225 0.000 2.343 235 V HA -0.267 3.889 4.120 0.059 0.000 0.247 235 V C 2.166 178.336 176.094 0.127 0.000 1.051 235 V CA 2.317 64.712 62.300 0.157 0.000 1.036 235 V CB -0.569 31.305 31.823 0.085 0.000 0.654 235 V HN 0.344 nan 8.190 nan 0.000 0.451 236 S N -1.425 114.350 115.700 0.126 0.000 2.368 236 S HA -0.255 4.250 4.470 0.059 0.000 0.225 236 S C 1.515 176.196 174.600 0.136 0.000 1.030 236 S CA 1.870 60.129 58.200 0.098 0.000 0.999 236 S CB -0.434 62.819 63.200 0.088 0.000 0.844 236 S HN 0.793 nan 8.310 nan 0.000 0.459 237 W N 2.096 123.437 121.300 0.068 0.000 2.358 237 W HA -0.050 4.645 4.660 0.057 0.000 0.303 237 W C 1.664 178.199 176.519 0.027 0.000 1.208 237 W CA 1.020 58.415 57.345 0.083 0.000 1.274 237 W CB -0.466 29.131 29.460 0.229 0.000 1.138 237 W HN 0.204 nan 8.180 nan 0.000 0.515 238 I N 1.295 121.896 120.570 0.052 0.000 2.179 238 I HA -0.322 3.883 4.170 0.059 0.000 0.242 238 I C 2.749 178.640 176.117 -0.377 0.000 1.088 238 I CA 2.177 63.325 61.300 -0.255 0.000 1.357 238 I CB -1.206 36.792 38.000 -0.004 0.000 1.051 238 I HN 0.075 nan 8.210 nan 0.000 0.409 239 K N 0.507 120.785 120.400 -0.203 0.000 2.026 239 K HA -0.220 4.135 4.320 0.059 0.000 0.208 239 K C 1.901 178.349 176.600 -0.253 0.000 1.048 239 K CA 1.782 57.945 56.287 -0.206 0.000 0.929 239 K CB -1.100 31.339 32.500 -0.103 0.000 0.713 239 K HN 0.501 nan 8.250 nan 0.000 0.439 240 Q N -0.349 119.309 119.800 -0.237 0.000 2.123 240 Q HA -0.064 4.311 4.340 0.059 0.000 0.199 240 Q C 2.446 178.251 176.000 -0.324 0.000 0.966 240 Q CA 1.732 57.403 55.803 -0.221 0.000 0.845 240 Q CB -0.038 28.617 28.738 -0.139 0.000 0.907 240 Q HN 0.649 nan 8.270 nan 0.000 0.439 241 T N 1.292 115.523 114.554 -0.539 0.000 2.777 241 T HA -0.076 4.310 4.350 0.059 0.000 0.266 241 T C 1.871 176.235 174.700 -0.559 0.000 1.040 241 T CA 0.861 62.598 62.100 -0.606 0.000 1.141 241 T CB -0.114 68.131 68.868 -1.038 0.000 0.868 241 T HN 0.192 nan 8.240 nan 0.000 0.444 242 I N 1.341 121.469 120.570 -0.736 0.000 2.315 242 I HA -0.131 4.074 4.170 0.059 0.000 0.248 242 I C 2.837 178.715 176.117 -0.399 0.000 1.117 242 I CA 0.916 61.669 61.300 -0.912 0.000 1.404 242 I CB -0.395 36.933 38.000 -1.120 0.000 1.071 242 I HN 0.189 nan 8.210 nan 0.000 0.419 243 A N 0.338 122.985 122.820 -0.288 0.000 2.067 243 A HA -0.143 4.212 4.320 0.059 0.000 0.219 243 A C 2.195 179.727 177.584 -0.088 0.000 1.158 243 A CA 1.787 53.736 52.037 -0.146 0.000 0.661 243 A CB -0.458 18.465 19.000 -0.127 0.000 0.801 243 A HN 0.519 nan 8.150 nan 0.000 0.452 244 S N -1.285 114.352 115.700 -0.105 0.000 2.554 244 S HA 0.250 4.756 4.470 0.059 0.000 0.226 244 S C 0.357 174.958 174.600 0.002 0.000 0.980 244 S CA -0.687 57.484 58.200 -0.048 0.000 0.939 244 S CB -0.033 63.130 63.200 -0.062 0.000 0.832 244 S HN 0.471 nan 8.310 nan 0.000 0.486 245 N N 0.000 118.730 118.700 0.050 0.000 1.763 245 N HA 0.000 4.775 4.740 0.059 0.000 0.220 245 N CA 0.000 53.157 53.050 0.177 0.000 0.885 245 N CB 0.000 38.669 38.487 0.303 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667