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 1k1i_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 -0.024 0.000 1.063 16 I CA 0.000 61.288 61.300 -0.019 0.000 1.566 16 I CB 0.000 37.961 38.000 -0.065 0.000 1.214 17 V N 4.092 124.007 119.914 0.001 0.000 2.427 17 V HA 0.669 4.796 4.120 0.011 0.000 0.286 17 V C 1.111 177.211 176.094 0.010 0.000 1.034 17 V CA 0.430 62.729 62.300 -0.002 0.000 0.893 17 V CB 1.293 33.120 31.823 0.007 0.000 0.982 17 V HN 1.133 nan 8.190 nan 0.000 0.452 18 G N 3.598 112.398 108.800 0.000 0.000 2.221 18 G HA2 -0.128 3.839 3.960 0.011 0.000 0.265 18 G HA3 -0.128 3.839 3.960 0.011 0.000 0.265 18 G C 0.419 175.337 174.900 0.030 0.000 1.041 18 G CA 0.246 45.349 45.100 0.004 0.000 0.807 18 G HN 1.301 nan 8.290 nan 0.000 0.502 19 G N -0.852 107.963 108.800 0.026 0.000 2.857 19 G HA2 0.914 4.881 3.960 0.011 0.000 0.217 19 G HA3 0.914 4.881 3.960 0.011 0.000 0.217 19 G C -0.385 174.578 174.900 0.106 0.000 1.357 19 G CA -0.509 44.620 45.100 0.048 0.000 1.033 19 G HN 1.275 nan 8.290 nan 0.000 0.571 20 Y N -2.983 117.301 120.300 -0.027 0.000 2.609 20 Y HA 0.687 5.242 4.550 0.009 0.000 0.342 20 Y C -0.159 175.718 175.900 -0.039 0.000 1.058 20 Y CA -1.309 56.775 58.100 -0.028 0.000 1.055 20 Y CB 0.821 39.267 38.460 -0.022 0.000 1.292 20 Y HN 0.393 nan 8.280 nan 0.000 0.476 21 T N 1.872 116.457 114.554 0.051 0.000 2.769 21 T HA 0.067 4.424 4.350 0.011 0.000 0.293 21 T C 0.856 175.543 174.700 -0.021 0.000 0.931 21 T CA -0.282 61.797 62.100 -0.035 0.000 1.139 21 T CB 0.180 69.063 68.868 0.026 0.000 0.881 21 T HN 0.919 nan 8.240 nan 0.000 0.532 22 c N 2.794 121.279 118.600 -0.192 0.000 2.413 22 c HA 0.301 4.878 4.570 0.011 0.000 0.277 22 c C 1.713 175.807 174.090 0.007 0.000 1.228 22 c CA 0.628 56.877 56.329 -0.133 0.000 1.731 22 c CB -1.605 40.773 42.510 -0.221 0.000 2.042 22 c HN 1.238 nan 8.230 nan 0.000 0.468 23 G N -1.063 107.725 108.800 -0.019 0.000 2.697 23 G HA2 0.445 4.412 3.960 0.011 0.000 0.684 23 G HA3 0.445 4.412 3.960 0.011 0.000 0.684 23 G C -0.531 174.365 174.900 -0.007 0.000 1.274 23 G CA -0.455 44.651 45.100 0.010 0.000 0.806 23 G HN 1.092 nan 8.290 nan 0.000 0.644 24 A N 2.235 125.061 122.820 0.011 0.000 2.561 24 A HA 0.450 4.777 4.320 0.011 0.000 0.251 24 A C 1.489 179.076 177.584 0.006 0.000 1.062 24 A CA 1.195 53.243 52.037 0.018 0.000 0.761 24 A CB -0.263 18.754 19.000 0.028 0.000 0.986 24 A HN 2.004 nan 8.150 nan 0.000 0.510 25 N N 1.001 119.700 118.700 -0.001 0.000 2.741 25 N HA -0.191 4.556 4.740 0.011 0.000 0.250 25 N C 0.868 176.357 175.510 -0.034 0.000 1.115 25 N CA 1.628 54.669 53.050 -0.014 0.000 0.724 25 N CB -1.775 36.716 38.487 0.005 0.000 1.090 25 N HN 1.075 nan 8.380 nan 0.000 0.558 26 T N -4.088 110.436 114.554 -0.050 0.000 3.100 26 T HA 0.233 4.589 4.350 0.011 0.000 0.253 26 T C 0.832 175.479 174.700 -0.089 0.000 1.118 26 T CA 0.375 62.451 62.100 -0.040 0.000 1.058 26 T CB 0.442 69.303 68.868 -0.011 0.000 0.953 26 T HN 0.028 nan 8.240 nan 0.000 0.515 27 V N 3.592 123.387 119.914 -0.198 0.000 2.361 27 V HA 0.291 4.418 4.120 0.011 0.000 0.252 27 V C -1.564 174.218 176.094 -0.520 0.000 0.986 27 V CA -1.679 60.352 62.300 -0.449 0.000 1.033 27 V CB 1.057 32.589 31.823 -0.484 0.000 1.282 27 V HN 0.177 nan 8.190 nan 0.000 0.514 28 P HA -0.176 nan 4.420 nan 0.000 0.222 28 P C 0.937 178.191 177.300 -0.077 0.000 1.142 28 P CA 1.455 64.483 63.100 -0.119 0.000 0.788 28 P CB 0.049 31.756 31.700 0.012 0.000 0.767 29 Y N -1.643 118.679 120.300 0.037 0.000 2.457 29 Y HA 0.429 4.985 4.550 0.010 0.000 0.263 29 Y C 1.172 177.107 175.900 0.058 0.000 1.164 29 Y CA -1.172 56.956 58.100 0.047 0.000 1.274 29 Y CB -1.215 37.269 38.460 0.039 0.000 1.097 29 Y HN -0.145 nan 8.280 nan 0.000 0.523 30 Q N 2.788 122.442 119.800 -0.244 0.000 2.313 30 Q HA 0.429 4.775 4.340 0.011 0.000 0.266 30 Q C -0.477 175.595 176.000 0.120 0.000 0.989 30 Q CA -0.407 55.357 55.803 -0.065 0.000 0.890 30 Q CB 1.341 29.934 28.738 -0.241 0.000 1.200 30 Q HN 0.355 nan 8.270 nan 0.000 0.396 31 V N 0.860 120.892 119.914 0.196 0.000 3.001 31 V HA 0.844 4.971 4.120 0.011 0.000 0.314 31 V C -0.888 175.379 176.094 0.287 0.000 1.099 31 V CA -0.666 61.759 62.300 0.209 0.000 0.989 31 V CB 2.147 34.042 31.823 0.120 0.000 1.040 31 V HN 0.736 nan 8.190 nan 0.000 0.434 32 S N 3.269 119.056 115.700 0.145 0.000 2.478 32 S HA 0.692 5.168 4.470 0.011 0.000 0.312 32 S C -0.711 173.826 174.600 -0.106 0.000 1.094 32 S CA -0.752 57.483 58.200 0.058 0.000 1.081 32 S CB 0.690 63.696 63.200 -0.324 0.000 1.007 32 S HN 0.809 nan 8.310 nan 0.000 0.475 33 L N 5.459 126.508 121.223 -0.290 0.000 2.260 33 L HA 0.470 4.817 4.340 0.011 0.000 0.289 33 L C 0.693 177.224 176.870 -0.566 0.000 1.057 33 L CA -0.579 53.955 54.840 -0.510 0.000 0.811 33 L CB 0.710 42.244 42.059 -0.875 0.000 1.184 33 L HN 0.662 nan 8.230 nan 0.000 0.429 38 G N 0.571 109.156 108.800 -0.358 0.000 2.213 38 G HA2 -0.090 3.877 3.960 0.011 0.000 0.226 38 G HA3 -0.090 3.877 3.960 0.011 0.000 0.226 38 G C -0.193 174.688 174.900 -0.033 0.000 0.992 38 G CA 0.629 45.630 45.100 -0.165 0.000 0.632 38 G HN 1.946 nan 8.290 nan 0.000 0.511 39 Y N -2.449 117.837 120.300 -0.025 0.000 2.662 39 Y HA 0.676 5.233 4.550 0.011 0.000 0.334 39 Y C -0.473 175.462 175.900 0.057 0.000 1.185 39 Y CA -1.297 56.795 58.100 -0.013 0.000 1.074 39 Y CB 0.103 38.550 38.460 -0.020 0.000 1.330 39 Y HN 0.467 nan 8.280 nan 0.000 0.458 40 H N 2.521 121.621 119.070 0.050 0.000 2.848 40 H HA 0.336 4.899 4.556 0.011 0.000 0.317 40 H C -0.120 175.321 175.328 0.188 0.000 1.046 40 H CA 0.266 56.284 56.048 -0.050 0.000 1.470 40 H CB 0.574 30.233 29.762 -0.172 0.000 1.483 40 H HN 0.672 nan 8.280 nan 0.000 0.548 41 F N 0.952 120.592 119.950 -0.517 0.000 2.834 41 F HA 0.448 4.982 4.527 0.012 0.000 0.332 41 F C -0.478 175.095 175.800 -0.378 0.000 1.056 41 F CA -0.679 57.148 58.000 -0.288 0.000 1.178 41 F CB 0.057 39.024 39.000 -0.055 0.000 1.037 41 F HN 0.466 nan 8.300 nan 0.000 0.580 42 c N 0.499 118.421 118.600 -1.131 0.000 3.312 42 c HA 0.764 5.341 4.570 0.011 0.000 0.332 42 c C 0.598 174.476 174.090 -0.355 0.000 1.340 42 c CA -0.549 55.424 56.329 -0.594 0.000 1.265 42 c CB 1.174 43.388 42.510 -0.493 0.000 1.563 42 c HN 0.688 nan 8.230 nan 0.000 0.471 43 G N -0.201 108.594 108.800 -0.008 0.000 2.613 43 G HA2 0.851 4.817 3.960 0.011 0.000 0.303 43 G HA3 0.851 4.817 3.960 0.011 0.000 0.303 43 G C -0.334 174.599 174.900 0.055 0.000 1.312 43 G CA 0.123 45.323 45.100 0.167 0.000 1.036 43 G HN 1.497 nan 8.290 nan 0.000 0.513 44 G N -1.873 106.992 108.800 0.110 0.000 2.506 44 G HA2 0.520 4.487 3.960 0.011 0.000 0.292 44 G HA3 0.520 4.487 3.960 0.011 0.000 0.292 44 G C -1.360 173.624 174.900 0.140 0.000 1.425 44 G CA -0.307 44.847 45.100 0.090 0.000 0.788 44 G HN 0.907 nan 8.290 nan 0.000 0.490 45 S N -0.608 115.181 115.700 0.148 0.000 2.532 45 S HA 0.555 5.032 4.470 0.011 0.000 0.299 45 S C -0.803 173.901 174.600 0.174 0.000 1.105 45 S CA -0.533 57.787 58.200 0.201 0.000 1.018 45 S CB 1.788 65.101 63.200 0.188 0.000 1.021 45 S HN 0.740 nan 8.310 nan 0.000 0.483 46 L N 4.725 126.066 121.223 0.196 0.000 2.315 46 L HA 0.432 4.779 4.340 0.011 0.000 0.283 46 L C 0.700 177.657 176.870 0.146 0.000 1.089 46 L CA 0.124 55.061 54.840 0.163 0.000 0.833 46 L CB 0.093 42.246 42.059 0.155 0.000 1.170 46 L HN 0.818 nan 8.230 nan 0.000 0.442 47 I N 1.799 122.451 120.570 0.137 0.000 3.854 47 I HA 0.285 4.462 4.170 0.011 0.000 0.312 47 I C 0.231 176.405 176.117 0.095 0.000 1.273 47 I CA -0.081 61.277 61.300 0.097 0.000 1.298 47 I CB -0.291 37.755 38.000 0.077 0.000 1.071 47 I HN 0.700 nan 8.210 nan 0.000 0.428 48 N N 0.373 119.154 118.700 0.135 0.000 3.227 48 N HA 0.009 4.756 4.740 0.011 0.000 0.241 48 N C 0.235 175.824 175.510 0.132 0.000 1.480 48 N CA 0.123 53.248 53.050 0.127 0.000 0.886 48 N CB 1.033 39.601 38.487 0.135 0.000 1.406 48 N HN -0.040 nan 8.380 nan 0.000 0.514 49 S N -1.018 114.745 115.700 0.104 0.000 2.462 49 S HA -0.255 4.222 4.470 0.011 0.000 0.243 49 S C 1.130 175.762 174.600 0.053 0.000 1.003 49 S CA 1.591 59.835 58.200 0.074 0.000 0.970 49 S CB -0.342 62.892 63.200 0.055 0.000 0.762 49 S HN 0.723 nan 8.310 nan 0.000 0.510 50 Q N -1.371 118.476 119.800 0.078 0.000 2.103 50 Q HA 0.323 4.670 4.340 0.011 0.000 0.219 50 Q C -1.443 174.410 176.000 -0.245 0.000 0.784 50 Q CA -0.481 55.276 55.803 -0.075 0.000 1.014 50 Q CB 0.751 29.422 28.738 -0.111 0.000 1.183 50 Q HN 0.637 nan 8.270 nan 0.000 0.469 51 W N -0.012 121.293 121.300 0.007 0.000 2.883 51 W HA 0.611 5.277 4.660 0.011 0.000 0.335 51 W C -0.942 175.587 176.519 0.017 0.000 1.083 51 W CA -0.655 56.691 57.345 0.002 0.000 1.233 51 W CB 1.701 31.149 29.460 -0.020 0.000 1.412 51 W HN -0.280 nan 8.180 nan 0.000 0.490 52 V N 3.599 123.664 119.914 0.252 0.000 2.769 52 V HA 0.611 4.737 4.120 0.011 0.000 0.312 52 V C -0.939 175.270 176.094 0.193 0.000 1.061 52 V CA -1.181 61.224 62.300 0.175 0.000 0.931 52 V CB 1.997 33.879 31.823 0.099 0.000 1.010 52 V HN 0.300 nan 8.190 nan 0.000 0.433 53 V N 3.705 123.711 119.914 0.153 0.000 2.495 53 V HA 0.858 4.985 4.120 0.011 0.000 0.298 53 V C -0.157 175.998 176.094 0.101 0.000 1.031 53 V CA 0.414 62.797 62.300 0.139 0.000 0.871 53 V CB 1.949 33.849 31.823 0.128 0.000 0.988 53 V HN 1.023 nan 8.190 nan 0.000 0.432 54 S N 4.405 120.152 115.700 0.078 0.000 2.903 54 S HA 0.904 5.381 4.470 0.011 0.000 0.314 54 S C -0.497 174.091 174.600 -0.021 0.000 1.177 54 S CA -0.003 58.211 58.200 0.023 0.000 0.859 54 S CB 1.731 64.929 63.200 -0.004 0.000 1.265 54 S HN 1.478 nan 8.310 nan 0.000 0.584 55 A N 0.576 123.333 122.820 -0.105 0.000 2.301 55 A HA 0.744 5.071 4.320 0.011 0.000 0.312 55 A C 1.087 178.521 177.584 -0.250 0.000 1.182 55 A CA 0.120 52.040 52.037 -0.195 0.000 0.826 55 A CB 0.542 19.340 19.000 -0.338 0.000 1.134 55 A HN 1.271 nan 8.150 nan 0.000 0.501 56 A N 1.315 123.939 122.820 -0.326 0.000 1.978 56 A HA -0.183 4.144 4.320 0.011 0.000 0.220 56 A C 1.716 179.070 177.584 -0.384 0.000 1.170 56 A CA 1.823 53.556 52.037 -0.507 0.000 0.636 56 A CB -1.015 17.278 19.000 -1.178 0.000 0.810 56 A HN 1.093 nan 8.150 nan 0.000 0.448 57 H N -2.448 116.489 119.070 -0.222 0.000 2.563 57 H HA 0.014 4.577 4.556 0.011 0.000 0.272 57 H C 1.291 176.682 175.328 0.106 0.000 1.005 57 H CA 1.108 57.181 56.048 0.042 0.000 1.171 57 H CB -0.509 29.340 29.762 0.145 0.000 1.351 57 H HN 0.415 nan 8.280 nan 0.000 0.602 58 c N 0.604 119.140 118.600 -0.108 0.000 2.696 58 c HA 0.079 4.656 4.570 0.011 0.000 0.264 58 c C 0.966 175.169 174.090 0.188 0.000 1.288 58 c CA -0.649 55.722 56.329 0.070 0.000 1.717 58 c CB -1.766 40.721 42.510 -0.038 0.000 1.893 58 c HN 0.627 nan 8.230 nan 0.000 0.577 59 Y N 3.336 123.655 120.300 0.032 0.000 2.895 59 Y HA 0.146 4.702 4.550 0.011 0.000 0.334 59 Y C 0.320 176.232 175.900 0.020 0.000 1.261 59 Y CA 1.223 59.343 58.100 0.034 0.000 1.560 59 Y CB 0.093 38.553 38.460 0.001 0.000 1.253 59 Y HN 0.331 nan 8.280 nan 0.000 0.582 60 K N 3.545 123.355 120.400 -0.983 0.000 2.625 60 K HA 0.407 4.734 4.320 0.011 0.000 0.284 60 K C -1.525 174.639 176.600 -0.727 0.000 0.984 60 K CA -0.526 55.254 56.287 -0.845 0.000 0.865 60 K CB 1.216 33.329 32.500 -0.645 0.000 1.468 60 K HN 0.675 nan 8.250 nan 0.000 0.407 61 S N 0.253 115.652 115.700 -0.501 0.000 2.617 61 S HA 0.652 5.129 4.470 0.011 0.000 0.283 61 S C 0.572 175.051 174.600 -0.202 0.000 1.189 61 S CA 0.064 58.105 58.200 -0.265 0.000 1.036 61 S CB 1.332 64.444 63.200 -0.146 0.000 1.014 61 S HN 1.255 nan 8.310 nan 0.000 0.522 62 G N 1.065 109.789 108.800 -0.127 0.000 2.326 62 G HA2 -0.190 3.777 3.960 0.011 0.000 0.286 62 G HA3 -0.190 3.777 3.960 0.011 0.000 0.286 62 G C -0.319 174.515 174.900 -0.110 0.000 1.096 62 G CA -0.199 44.835 45.100 -0.111 0.000 1.003 62 G HN 0.778 nan 8.290 nan 0.000 0.503 63 I N 0.064 120.592 120.570 -0.069 0.000 2.353 63 I HA 0.367 4.544 4.170 0.011 0.000 0.293 63 I C 0.538 176.633 176.117 -0.037 0.000 0.992 63 I CA -0.474 60.820 61.300 -0.011 0.000 1.268 63 I CB 1.747 39.777 38.000 0.050 0.000 1.387 63 I HN 0.306 nan 8.210 nan 0.000 0.478 64 Q N 5.770 125.537 119.800 -0.056 0.000 2.322 64 Q HA 0.462 4.809 4.340 0.011 0.000 0.265 64 Q C -1.517 174.429 176.000 -0.091 0.000 0.985 64 Q CA -0.709 55.046 55.803 -0.080 0.000 0.849 64 Q CB 2.169 30.833 28.738 -0.124 0.000 1.274 64 Q HN 0.495 nan 8.270 nan 0.000 0.449 65 V N 5.051 124.932 119.914 -0.055 0.000 2.432 65 V HA 0.390 4.517 4.120 0.011 0.000 0.275 65 V C -0.083 176.010 176.094 -0.001 0.000 1.043 65 V CA -0.344 61.933 62.300 -0.039 0.000 0.925 65 V CB 1.100 32.915 31.823 -0.014 0.000 0.985 65 V HN 0.714 nan 8.190 nan 0.000 0.466 66 R N 5.625 126.113 120.500 -0.019 0.000 2.288 66 R HA 0.651 4.998 4.340 0.011 0.000 0.326 66 R C -0.940 175.429 176.300 0.115 0.000 0.959 66 R CA -0.487 55.654 56.100 0.068 0.000 0.834 66 R CB 1.282 31.509 30.300 -0.121 0.000 1.157 66 R HN 0.587 nan 8.270 nan 0.000 0.470 70 E N 0.413 120.714 120.200 0.169 0.000 2.301 70 E HA 0.455 4.812 4.350 0.011 0.000 0.275 70 E C -0.002 176.793 176.600 0.324 0.000 1.030 70 E CA -0.231 56.294 56.400 0.209 0.000 0.852 70 E CB 2.699 32.471 29.700 0.119 0.000 1.060 70 E HN 0.230 nan 8.360 nan 0.000 0.401 71 D N 0.715 121.276 120.400 0.267 0.000 2.973 71 D HA -0.054 4.593 4.640 0.011 0.000 0.187 71 D C -0.248 176.250 176.300 0.330 0.000 1.467 71 D CA -0.200 53.974 54.000 0.291 0.000 1.515 71 D CB 0.185 41.070 40.800 0.141 0.000 1.182 71 D HN 0.241 nan 8.370 nan 0.000 0.213 72 N N 1.339 120.138 118.700 0.164 0.000 2.401 72 N HA 0.075 4.822 4.740 0.011 0.000 0.255 72 N C 1.220 176.730 175.510 -0.000 0.000 1.110 72 N CA -0.035 53.077 53.050 0.104 0.000 0.949 72 N CB 0.523 39.051 38.487 0.069 0.000 1.110 72 N HN 0.475 nan 8.380 nan 0.000 0.490 73 I N 0.303 120.783 120.570 -0.150 0.000 3.176 73 I HA 0.043 4.220 4.170 0.011 0.000 0.275 73 I C 0.422 176.444 176.117 -0.158 0.000 1.298 73 I CA 0.552 61.671 61.300 -0.301 0.000 1.445 73 I CB -0.064 37.522 38.000 -0.691 0.000 1.075 73 I HN 0.197 nan 8.210 nan 0.000 0.482 74 N N 0.825 119.480 118.700 -0.075 0.000 2.205 74 N HA 0.252 4.999 4.740 0.011 0.000 0.201 74 N C -0.331 175.178 175.510 -0.001 0.000 1.128 74 N CA 0.284 53.313 53.050 -0.035 0.000 0.867 74 N CB 1.679 40.156 38.487 -0.017 0.000 0.996 74 N HN 0.182 nan 8.380 nan 0.000 0.503 75 V N 1.082 121.003 119.914 0.012 0.000 2.638 75 V HA 0.320 4.447 4.120 0.011 0.000 0.306 75 V C -0.008 176.114 176.094 0.047 0.000 1.052 75 V CA -0.893 61.425 62.300 0.029 0.000 0.885 75 V CB 2.731 34.571 31.823 0.027 0.000 0.999 75 V HN -0.301 nan 8.190 nan 0.000 0.424 76 V N 4.298 124.243 119.914 0.052 0.000 2.387 76 V HA 0.184 4.311 4.120 0.011 0.000 0.260 76 V C 1.010 177.116 176.094 0.020 0.000 1.054 76 V CA 0.263 62.593 62.300 0.049 0.000 0.967 76 V CB 0.567 32.413 31.823 0.039 0.000 1.036 76 V HN 1.027 nan 8.190 nan 0.000 0.481 77 E N 3.547 123.758 120.200 0.018 0.000 2.472 77 E HA 0.271 4.628 4.350 0.011 0.000 0.196 77 E C 1.631 178.227 176.600 -0.006 0.000 1.033 77 E CA 0.626 57.032 56.400 0.011 0.000 0.886 77 E CB 0.705 30.420 29.700 0.025 0.000 0.944 77 E HN 1.005 nan 8.360 nan 0.000 0.492 78 G N 1.495 110.278 108.800 -0.028 0.000 2.231 78 G HA2 -0.184 3.783 3.960 0.011 0.000 0.206 78 G HA3 -0.184 3.783 3.960 0.011 0.000 0.206 78 G C 0.613 175.483 174.900 -0.049 0.000 0.996 78 G CA -0.181 44.894 45.100 -0.042 0.000 0.645 78 G HN 0.146 nan 8.290 nan 0.000 0.498 79 N N 1.037 119.715 118.700 -0.037 0.000 2.234 79 N HA 0.217 4.964 4.740 0.011 0.000 0.227 79 N C -0.103 175.381 175.510 -0.042 0.000 1.151 79 N CA 0.197 53.229 53.050 -0.031 0.000 0.865 79 N CB 0.803 39.288 38.487 -0.003 0.000 1.066 79 N HN 0.556 nan 8.380 nan 0.000 0.515 80 E N 0.793 120.934 120.200 -0.098 0.000 2.319 80 E HA 0.279 4.636 4.350 0.011 0.000 0.268 80 E C -0.220 176.233 176.600 -0.246 0.000 1.050 80 E CA 0.028 56.345 56.400 -0.138 0.000 0.878 80 E CB 1.150 30.723 29.700 -0.213 0.000 1.066 80 E HN 0.009 nan 8.360 nan 0.000 0.406 81 Q N 1.786 121.514 119.800 -0.119 0.000 2.337 81 Q HA 0.312 4.658 4.340 0.011 0.000 0.260 81 Q C -1.182 174.907 176.000 0.147 0.000 0.982 81 Q CA -0.160 55.595 55.803 -0.079 0.000 0.734 81 Q CB 1.233 29.965 28.738 -0.009 0.000 1.272 81 Q HN 0.507 nan 8.270 nan 0.000 0.461 82 F N 4.187 124.120 119.950 -0.027 0.000 2.391 82 F HA 0.527 5.061 4.527 0.011 0.000 0.359 82 F C 0.239 176.018 175.800 -0.036 0.000 1.122 82 F CA -0.823 57.156 58.000 -0.036 0.000 1.120 82 F CB 0.861 39.838 39.000 -0.038 0.000 1.142 82 F HN 0.268 nan 8.300 nan 0.000 0.483 83 I N 2.365 123.020 120.570 0.142 0.000 2.533 83 I HA 0.221 4.398 4.170 0.011 0.000 0.290 83 I C -0.347 175.775 176.117 0.009 0.000 1.056 83 I CA -0.595 60.737 61.300 0.052 0.000 1.057 83 I CB 2.182 40.194 38.000 0.020 0.000 1.240 83 I HN 0.410 nan 8.210 nan 0.000 0.423 84 S N 3.527 119.221 115.700 -0.009 0.000 2.592 84 S HA 0.554 5.031 4.470 0.011 0.000 0.271 84 S C 0.243 174.811 174.600 -0.053 0.000 1.326 84 S CA -0.668 57.513 58.200 -0.032 0.000 1.024 84 S CB 1.407 64.588 63.200 -0.031 0.000 0.921 84 S HN 0.697 nan 8.310 nan 0.000 0.527 85 A N 1.529 124.314 122.820 -0.058 0.000 2.354 85 A HA 0.483 4.809 4.320 0.011 0.000 0.269 85 A C 1.110 178.648 177.584 -0.077 0.000 1.109 85 A CA -0.418 51.572 52.037 -0.078 0.000 0.800 85 A CB 0.253 19.221 19.000 -0.053 0.000 1.045 85 A HN 0.875 nan 8.150 nan 0.000 0.489 86 S N 1.003 116.636 115.700 -0.111 0.000 2.497 86 S HA 0.234 4.711 4.470 0.011 0.000 0.218 86 S C 0.468 175.028 174.600 -0.066 0.000 1.023 86 S CA 0.444 58.591 58.200 -0.089 0.000 0.913 86 S CB -0.012 63.122 63.200 -0.111 0.000 0.800 86 S HN 0.787 nan 8.310 nan 0.000 0.505 87 K N 0.493 120.843 120.400 -0.084 0.000 2.557 87 K HA 0.506 4.832 4.320 0.011 0.000 0.261 87 K C -1.900 174.712 176.600 0.020 0.000 0.932 87 K CA -0.311 55.965 56.287 -0.018 0.000 0.829 87 K CB 1.977 34.469 32.500 -0.013 0.000 1.358 87 K HN 0.093 nan 8.250 nan 0.000 0.430 88 S N 3.312 119.077 115.700 0.108 0.000 2.500 88 S HA 0.601 5.078 4.470 0.011 0.000 0.301 88 S C -0.740 173.977 174.600 0.195 0.000 1.092 88 S CA -0.702 57.604 58.200 0.177 0.000 1.030 88 S CB 0.870 64.225 63.200 0.258 0.000 1.031 88 S HN 0.471 nan 8.310 nan 0.000 0.483 89 I N 2.754 123.463 120.570 0.231 0.000 2.448 89 I HA 0.312 4.489 4.170 0.011 0.000 0.281 89 I C -0.662 175.626 176.117 0.286 0.000 1.027 89 I CA -0.740 60.703 61.300 0.238 0.000 1.111 89 I CB 1.532 39.690 38.000 0.263 0.000 1.236 89 I HN 0.249 nan 8.210 nan 0.000 0.452 90 V N 5.145 125.147 119.914 0.147 0.000 2.649 90 V HA 0.090 4.216 4.120 0.011 0.000 0.292 90 V C 0.754 176.912 176.094 0.108 0.000 1.055 90 V CA -0.365 61.981 62.300 0.077 0.000 1.023 90 V CB 1.000 32.761 31.823 -0.103 0.000 0.992 90 V HN 0.619 nan 8.190 nan 0.000 0.480 91 H N 7.827 126.825 119.070 -0.120 0.000 3.115 91 H HA -0.011 4.553 4.556 0.013 0.000 0.324 91 H C -1.334 173.881 175.328 -0.188 0.000 1.007 91 H CA -0.670 55.095 56.048 -0.472 0.000 1.385 91 H CB 1.471 30.826 29.762 -0.678 0.000 1.351 91 H HN 0.440 nan 8.280 nan 0.000 0.592 92 P HA -0.107 nan 4.420 nan 0.000 0.219 92 P C 0.565 177.805 177.300 -0.101 0.000 1.146 92 P CA 1.017 63.954 63.100 -0.272 0.000 0.808 92 P CB 0.361 31.888 31.700 -0.289 0.000 0.779 93 S N -1.756 113.958 115.700 0.023 0.000 2.574 93 S HA 0.104 4.580 4.470 0.011 0.000 0.242 93 S C 0.185 174.896 174.600 0.184 0.000 0.982 93 S CA -0.659 57.627 58.200 0.144 0.000 0.977 93 S CB -0.972 62.333 63.200 0.175 0.000 0.814 93 S HN 0.196 nan 8.310 nan 0.000 0.464 94 Y N 3.353 123.692 120.300 0.066 0.000 2.632 94 Y HA 0.174 4.730 4.550 0.010 0.000 0.329 94 Y C 0.201 176.097 175.900 -0.006 0.000 1.174 94 Y CA 0.026 58.136 58.100 0.015 0.000 1.469 94 Y CB 0.307 38.767 38.460 -0.000 0.000 1.242 94 Y HN 0.084 nan 8.280 nan 0.000 0.540 95 N N 3.989 122.311 118.700 -0.629 0.000 2.518 95 N HA 0.043 4.789 4.740 0.011 0.000 0.254 95 N C 0.268 175.239 175.510 -0.898 0.000 0.979 95 N CA 0.158 52.849 53.050 -0.600 0.000 0.930 95 N CB 1.364 39.682 38.487 -0.281 0.000 1.152 95 N HN 0.825 nan 8.380 nan 0.000 0.505 96 S N 2.722 117.867 115.700 -0.925 0.000 2.469 96 S HA -0.083 4.394 4.470 0.011 0.000 0.238 96 S C 1.133 175.553 174.600 -0.301 0.000 0.998 96 S CA 0.830 58.688 58.200 -0.572 0.000 0.957 96 S CB -0.218 62.844 63.200 -0.230 0.000 0.764 96 S HN 0.649 nan 8.310 nan 0.000 0.514 97 N N 1.101 119.633 118.700 -0.280 0.000 2.333 97 N HA -0.009 4.738 4.740 0.011 0.000 0.178 97 N C 1.596 176.954 175.510 -0.253 0.000 1.018 97 N CA 1.412 54.332 53.050 -0.216 0.000 0.882 97 N CB -0.020 38.367 38.487 -0.166 0.000 0.984 97 N HN 0.731 nan 8.380 nan 0.000 0.434 98 T N -2.031 112.364 114.554 -0.266 0.000 3.001 98 T HA 0.283 4.640 4.350 0.011 0.000 0.251 98 T C 0.844 175.358 174.700 -0.310 0.000 1.040 98 T CA -0.216 61.721 62.100 -0.272 0.000 0.985 98 T CB 0.182 68.946 68.868 -0.173 0.000 1.011 98 T HN 0.108 nan 8.240 nan 0.000 0.509 99 L N 0.592 121.655 121.223 -0.267 0.000 4.496 99 L HA -0.179 4.167 4.340 0.011 0.000 0.419 99 L C 0.345 177.245 176.870 0.051 0.000 1.139 99 L CA 0.224 55.007 54.840 -0.095 0.000 0.975 99 L CB -2.221 39.692 42.059 -0.244 0.000 2.099 99 L HN 0.578 nan 8.230 nan 0.000 0.818 100 N N 1.245 119.931 118.700 -0.023 0.000 2.513 100 N HA 0.116 4.862 4.740 0.011 0.000 0.268 100 N C 0.491 176.066 175.510 0.108 0.000 1.180 100 N CA 0.558 53.637 53.050 0.049 0.000 0.948 100 N CB 0.290 38.779 38.487 0.004 0.000 1.083 100 N HN 0.351 nan 8.380 nan 0.000 0.455 101 N N 1.207 119.977 118.700 0.115 0.000 2.783 101 N HA -0.188 4.559 4.740 0.011 0.000 0.247 101 N C -1.498 174.017 175.510 0.009 0.000 1.089 101 N CA 0.229 53.269 53.050 -0.017 0.000 0.690 101 N CB -0.778 37.685 38.487 -0.040 0.000 0.991 101 N HN 0.604 nan 8.380 nan 0.000 0.552 102 D N 1.376 121.820 120.400 0.074 0.000 2.600 102 D HA 0.350 4.996 4.640 0.011 0.000 0.226 102 D C -0.430 175.769 176.300 -0.168 0.000 1.119 102 D CA 0.284 54.306 54.000 0.036 0.000 1.051 102 D CB -0.001 40.932 40.800 0.221 0.000 1.106 102 D HN 0.455 nan 8.370 nan 0.000 0.491 103 I N 1.695 122.093 120.570 -0.286 0.000 2.827 103 I HA 0.458 4.635 4.170 0.011 0.000 0.298 103 I C -1.737 174.338 176.117 -0.070 0.000 1.235 103 I CA -0.906 60.258 61.300 -0.226 0.000 1.021 103 I CB 1.792 39.517 38.000 -0.459 0.000 1.259 103 I HN 0.127 nan 8.210 nan 0.000 0.427 104 M N 7.598 127.251 119.600 0.087 0.000 2.421 104 M HA 0.523 5.009 4.480 0.011 0.000 0.287 104 M C -2.335 174.123 176.300 0.263 0.000 1.183 104 M CA -0.616 54.808 55.300 0.206 0.000 0.916 104 M CB 2.200 34.851 32.600 0.086 0.000 1.701 104 M HN 0.513 nan 8.290 nan 0.000 0.470 105 L N 5.000 126.416 121.223 0.321 0.000 2.329 105 L HA 0.661 5.008 4.340 0.011 0.000 0.279 105 L C -1.070 175.996 176.870 0.327 0.000 1.014 105 L CA -0.757 54.260 54.840 0.295 0.000 0.814 105 L CB 2.067 44.228 42.059 0.170 0.000 1.257 105 L HN 0.687 nan 8.230 nan 0.000 0.424 106 I N 3.005 123.751 120.570 0.293 0.000 2.466 106 I HA 0.336 4.513 4.170 0.011 0.000 0.289 106 I C -0.395 175.633 176.117 -0.148 0.000 1.026 106 I CA -0.615 60.745 61.300 0.101 0.000 1.078 106 I CB 2.232 40.268 38.000 0.059 0.000 1.249 106 I HN 0.507 nan 8.210 nan 0.000 0.429 107 K N 6.801 126.898 120.400 -0.506 0.000 2.156 107 K HA 0.597 4.924 4.320 0.011 0.000 0.271 107 K C -0.957 175.337 176.600 -0.512 0.000 0.995 107 K CA -0.586 55.078 56.287 -1.039 0.000 0.890 107 K CB 1.153 32.813 32.500 -1.399 0.000 1.073 107 K HN 0.540 nan 8.250 nan 0.000 0.454 108 L N 4.502 125.455 121.223 -0.449 0.000 2.395 108 L HA 0.206 4.552 4.340 0.011 0.000 0.269 108 L C 1.345 178.090 176.870 -0.209 0.000 1.133 108 L CA -0.328 54.370 54.840 -0.237 0.000 0.812 108 L CB 0.924 42.887 42.059 -0.160 0.000 1.125 108 L HN 0.705 nan 8.230 nan 0.000 0.452 109 K N 0.650 120.971 120.400 -0.131 0.000 2.209 109 K HA -0.053 4.273 4.320 0.011 0.000 0.204 109 K C 0.326 176.877 176.600 -0.080 0.000 1.048 109 K CA 0.903 57.132 56.287 -0.098 0.000 0.940 109 K CB 0.069 32.531 32.500 -0.064 0.000 0.729 109 K HN 0.765 nan 8.250 nan 0.000 0.451 110 S N -0.905 114.751 115.700 -0.073 0.000 2.556 110 S HA 0.630 5.106 4.470 0.011 0.000 0.271 110 S C -0.797 173.773 174.600 -0.050 0.000 1.135 110 S CA -1.246 56.924 58.200 -0.051 0.000 0.858 110 S CB 1.967 65.148 63.200 -0.032 0.000 1.114 110 S HN 0.114 nan 8.310 nan 0.000 0.468 111 A N 1.234 124.035 122.820 -0.033 0.000 2.462 111 A HA 0.700 5.027 4.320 0.011 0.000 0.243 111 A C 0.723 178.303 177.584 -0.007 0.000 1.076 111 A CA -0.018 52.008 52.037 -0.018 0.000 0.773 111 A CB -0.455 18.545 19.000 -0.000 0.000 1.010 111 A HN 1.678 nan 8.150 nan 0.000 0.493 112 A N 1.844 124.666 122.820 0.004 0.000 2.322 112 A HA 0.555 4.882 4.320 0.011 0.000 0.269 112 A C 0.554 178.147 177.584 0.014 0.000 1.094 112 A CA -0.244 51.800 52.037 0.012 0.000 0.807 112 A CB 0.133 19.148 19.000 0.026 0.000 1.047 112 A HN 0.921 nan 8.150 nan 0.000 0.487 113 S N 1.471 117.177 115.700 0.010 0.000 2.399 113 S HA 0.373 4.849 4.470 0.011 0.000 0.301 113 S C -0.180 174.430 174.600 0.017 0.000 1.093 113 S CA -0.260 57.946 58.200 0.009 0.000 1.077 113 S CB -0.214 62.986 63.200 -0.001 0.000 0.980 113 S HN 0.478 nan 8.310 nan 0.000 0.494 114 L N 5.190 126.428 121.223 0.024 0.000 2.319 114 L HA 0.428 4.774 4.340 0.011 0.000 0.280 114 L C 0.598 177.484 176.870 0.026 0.000 1.099 114 L CA -0.487 54.372 54.840 0.032 0.000 0.828 114 L CB 0.128 42.212 42.059 0.040 0.000 1.150 114 L HN 0.648 nan 8.230 nan 0.000 0.442 115 N N 0.488 119.204 118.700 0.028 0.000 3.387 115 N HA 0.143 4.890 4.740 0.011 0.000 0.322 115 N C 0.336 175.863 175.510 0.028 0.000 1.588 115 N CA -0.620 52.443 53.050 0.023 0.000 0.778 115 N CB 1.024 39.519 38.487 0.014 0.000 1.883 115 N HN 0.222 nan 8.380 nan 0.000 0.628 116 S N -0.892 114.822 115.700 0.024 0.000 2.402 116 S HA 0.038 4.515 4.470 0.011 0.000 0.229 116 S C 1.352 175.969 174.600 0.027 0.000 1.021 116 S CA 1.007 59.223 58.200 0.027 0.000 0.974 116 S CB -0.255 62.958 63.200 0.021 0.000 0.800 116 S HN 0.514 nan 8.310 nan 0.000 0.484 117 R N -0.365 120.148 120.500 0.021 0.000 2.280 117 R HA 0.219 4.566 4.340 0.011 0.000 0.195 117 R C -0.468 175.845 176.300 0.022 0.000 0.935 117 R CA 0.271 56.382 56.100 0.017 0.000 1.033 117 R CB 0.572 30.880 30.300 0.013 0.000 0.964 117 R HN 0.173 nan 8.270 nan 0.000 0.489 118 V N 1.155 121.089 119.914 0.033 0.000 2.419 118 V HA 0.585 4.712 4.120 0.011 0.000 0.287 118 V C -0.782 175.349 176.094 0.062 0.000 1.017 118 V CA -0.709 61.618 62.300 0.046 0.000 0.844 118 V CB 1.358 33.205 31.823 0.040 0.000 1.011 118 V HN 0.184 nan 8.190 nan 0.000 0.429 119 A N 3.498 126.373 122.820 0.091 0.000 2.539 119 A HA 0.932 5.259 4.320 0.011 0.000 0.296 119 A C -0.072 177.607 177.584 0.158 0.000 1.073 119 A CA -0.391 51.712 52.037 0.111 0.000 0.700 119 A CB 2.037 21.104 19.000 0.111 0.000 1.296 119 A HN 0.932 nan 8.150 nan 0.000 0.405 120 S N 0.304 116.079 115.700 0.124 0.000 2.617 120 S HA 0.653 5.130 4.470 0.011 0.000 0.269 120 S C -0.183 174.468 174.600 0.084 0.000 1.292 120 S CA -0.304 57.968 58.200 0.120 0.000 1.010 120 S CB 0.921 64.172 63.200 0.085 0.000 0.944 120 S HN 1.224 nan 8.310 nan 0.000 0.536 121 I N 1.351 121.932 120.570 0.019 0.000 2.460 121 I HA 0.461 4.638 4.170 0.011 0.000 0.298 121 I C -0.075 175.989 176.117 -0.088 0.000 0.989 121 I CA -0.158 61.051 61.300 -0.153 0.000 1.173 121 I CB 1.790 39.503 38.000 -0.479 0.000 1.338 121 I HN 0.789 nan 8.210 nan 0.000 0.456 122 S N 6.639 122.284 115.700 -0.091 0.000 2.580 122 S HA 0.474 4.950 4.470 0.011 0.000 0.274 122 S C -0.129 174.441 174.600 -0.050 0.000 1.329 122 S CA -0.553 57.616 58.200 -0.052 0.000 1.036 122 S CB 0.429 63.603 63.200 -0.043 0.000 0.919 122 S HN 0.477 nan 8.310 nan 0.000 0.515 123 L N 4.434 125.643 121.223 -0.025 0.000 2.417 123 L HA 0.345 4.692 4.340 0.011 0.000 0.268 123 L C -1.729 175.134 176.870 -0.011 0.000 1.158 123 L CA -1.862 52.973 54.840 -0.007 0.000 0.819 123 L CB 0.244 42.306 42.059 0.005 0.000 1.112 123 L HN 0.398 nan 8.230 nan 0.000 0.458 124 P HA 0.114 nan 4.420 nan 0.000 0.274 124 P C -0.577 176.718 177.300 -0.009 0.000 1.231 124 P CA -0.334 62.758 63.100 -0.013 0.000 0.790 124 P CB 0.962 32.654 31.700 -0.013 0.000 0.951 128 c N 2.331 120.898 118.600 -0.055 0.000 2.527 128 c HA 0.816 5.393 4.570 0.011 0.000 0.396 128 c C 1.433 175.454 174.090 -0.115 0.000 1.289 128 c CA 0.088 56.366 56.329 -0.085 0.000 2.047 128 c CB -0.388 42.074 42.510 -0.079 0.000 2.568 128 c HN 1.083 nan 8.230 nan 0.000 0.573 129 A N 3.945 126.662 122.820 -0.170 0.000 2.407 129 A HA 0.532 4.859 4.320 0.011 0.000 0.248 129 A C 0.527 177.994 177.584 -0.195 0.000 1.082 129 A CA 0.027 51.955 52.037 -0.181 0.000 0.785 129 A CB 0.239 19.105 19.000 -0.222 0.000 1.020 129 A HN 0.907 nan 8.150 nan 0.000 0.489 133 G N 0.280 109.047 108.800 -0.055 0.000 2.258 133 G HA2 -0.087 3.880 3.960 0.011 0.000 0.233 133 G HA3 -0.087 3.880 3.960 0.011 0.000 0.233 133 G C 0.527 175.397 174.900 -0.050 0.000 1.006 133 G CA 0.610 45.683 45.100 -0.046 0.000 0.620 133 G HN 1.747 nan 8.290 nan 0.000 0.511 134 T N 3.246 117.759 114.554 -0.067 0.000 2.916 134 T HA 0.450 4.807 4.350 0.011 0.000 0.303 134 T C 0.238 174.902 174.700 -0.060 0.000 1.025 134 T CA 0.163 62.223 62.100 -0.067 0.000 1.142 134 T CB 1.331 70.143 68.868 -0.093 0.000 0.947 134 T HN 0.265 nan 8.240 nan 0.000 0.544 135 Q N 1.583 121.360 119.800 -0.038 0.000 2.261 135 Q HA 0.377 4.724 4.340 0.011 0.000 0.252 135 Q C -0.528 175.460 176.000 -0.021 0.000 0.915 135 Q CA -0.131 55.659 55.803 -0.022 0.000 0.915 135 Q CB 1.158 29.897 28.738 0.002 0.000 1.204 135 Q HN 0.741 nan 8.270 nan 0.000 0.421 136 c N 2.050 120.640 118.600 -0.017 0.000 2.889 136 c HA 0.606 5.183 4.570 0.011 0.000 0.307 136 c C -0.515 173.584 174.090 0.015 0.000 1.251 136 c CA -0.906 55.414 56.329 -0.014 0.000 1.593 136 c CB 1.440 43.924 42.510 -0.043 0.000 2.104 136 c HN 0.737 nan 8.230 nan 0.000 0.476 137 L N 2.514 123.755 121.223 0.029 0.000 2.287 137 L HA 0.707 5.053 4.340 0.011 0.000 0.287 137 L C -0.764 176.122 176.870 0.027 0.000 1.022 137 L CA -0.001 54.871 54.840 0.054 0.000 0.814 137 L CB 0.339 42.452 42.059 0.090 0.000 1.217 137 L HN 0.574 nan 8.230 nan 0.000 0.420 138 I N 4.170 124.741 120.570 0.001 0.000 2.441 138 I HA 0.649 4.826 4.170 0.011 0.000 0.295 138 I C -0.229 175.856 176.117 -0.054 0.000 0.994 138 I CA -0.317 60.973 61.300 -0.017 0.000 1.144 138 I CB 1.962 39.952 38.000 -0.017 0.000 1.314 138 I HN 0.732 nan 8.210 nan 0.000 0.445 139 S N 3.162 118.821 115.700 -0.068 0.000 2.588 139 S HA 1.007 5.483 4.470 0.011 0.000 0.275 139 S C -0.553 173.930 174.600 -0.195 0.000 1.130 139 S CA -0.709 57.380 58.200 -0.185 0.000 0.855 139 S CB 2.431 65.474 63.200 -0.261 0.000 1.116 139 S HN 1.139 nan 8.310 nan 0.000 0.472 140 G N -0.351 108.244 108.800 -0.342 0.000 2.316 140 G HA2 0.389 4.356 3.960 0.011 0.000 0.296 140 G HA3 0.389 4.356 3.960 0.011 0.000 0.296 140 G C -1.517 173.168 174.900 -0.357 0.000 1.399 140 G CA -0.803 44.119 45.100 -0.296 0.000 0.833 140 G HN 0.645 nan 8.290 nan 0.000 0.565 141 W N 1.292 122.574 121.300 -0.029 0.000 3.015 141 W HA 0.419 5.087 4.660 0.015 0.000 0.429 141 W C 0.976 177.560 176.519 0.108 0.000 0.976 141 W CA -0.163 57.138 57.345 -0.073 0.000 2.086 141 W CB 0.898 30.131 29.460 -0.378 0.000 1.125 141 W HN 0.799 nan 8.180 nan 0.000 0.721 142 G N 1.111 110.086 108.800 0.291 0.000 2.621 142 G HA2 -0.024 3.943 3.960 0.011 0.000 0.271 142 G HA3 -0.024 3.943 3.960 0.011 0.000 0.271 142 G C 0.026 174.919 174.900 -0.012 0.000 1.236 142 G CA -0.441 44.829 45.100 0.283 0.000 0.958 142 G HN -0.036 nan 8.290 nan 0.000 0.512 143 N N -0.894 117.606 118.700 -0.334 0.000 2.294 143 N HA -0.025 4.722 4.740 0.011 0.000 0.248 143 N C 1.507 176.857 175.510 -0.266 0.000 1.242 143 N CA 0.900 53.545 53.050 -0.676 0.000 0.848 143 N CB 0.823 38.966 38.487 -0.574 0.000 1.084 143 N HN 0.473 nan 8.380 nan 0.000 0.457 144 T N -1.084 113.331 114.554 -0.231 0.000 3.054 144 T HA 0.239 4.596 4.350 0.011 0.000 0.255 144 T C 0.029 174.682 174.700 -0.078 0.000 1.035 144 T CA -0.037 61.997 62.100 -0.110 0.000 0.941 144 T CB 0.180 69.003 68.868 -0.075 0.000 1.026 144 T HN 0.216 nan 8.240 nan 0.000 0.533 145 K N 1.905 122.249 120.400 -0.093 0.000 2.270 145 K HA 0.470 4.797 4.320 0.011 0.000 0.255 145 K C 0.940 177.520 176.600 -0.033 0.000 0.936 145 K CA -0.304 55.953 56.287 -0.051 0.000 0.809 145 K CB 1.948 34.421 32.500 -0.044 0.000 1.131 145 K HN 0.201 nan 8.250 nan 0.000 0.427 146 S N 0.057 115.750 115.700 -0.012 0.000 2.436 146 S HA 0.015 4.492 4.470 0.011 0.000 0.228 146 S C 0.499 175.104 174.600 0.008 0.000 1.014 146 S CA 0.200 58.401 58.200 0.003 0.000 0.950 146 S CB 0.137 63.343 63.200 0.009 0.000 0.784 146 S HN 0.393 nan 8.310 nan 0.000 0.504 147 S N 0.741 116.444 115.700 0.004 0.000 2.779 147 S HA 0.728 5.205 4.470 0.011 0.000 0.293 147 S C 0.060 174.664 174.600 0.007 0.000 1.150 147 S CA -0.280 57.926 58.200 0.010 0.000 1.057 147 S CB 1.198 64.404 63.200 0.011 0.000 1.021 147 S HN 1.082 nan 8.310 nan 0.000 0.485 148 G N 1.997 110.805 108.800 0.013 0.000 2.422 148 G HA2 0.131 4.097 3.960 0.011 0.000 0.607 148 G HA3 0.131 4.097 3.960 0.011 0.000 0.607 148 G C -0.980 173.926 174.900 0.010 0.000 1.270 148 G CA -0.722 44.387 45.100 0.015 0.000 0.992 148 G HN 0.764 nan 8.290 nan 0.000 0.499 149 T N -0.109 114.457 114.554 0.019 0.000 2.952 149 T HA 0.730 5.087 4.350 0.011 0.000 0.305 149 T C -0.732 173.978 174.700 0.016 0.000 1.064 149 T CA 0.349 62.459 62.100 0.017 0.000 1.008 149 T CB 1.643 70.593 68.868 0.138 0.000 1.078 149 T HN 1.735 nan 8.240 nan 0.000 0.459 150 S N 2.697 118.347 115.700 -0.084 0.000 2.545 150 S HA 0.448 4.925 4.470 0.011 0.000 0.259 150 S C -1.852 172.666 174.600 -0.136 0.000 1.092 150 S CA -0.602 57.585 58.200 -0.021 0.000 1.054 150 S CB 0.221 63.410 63.200 -0.018 0.000 1.146 150 S HN 0.571 nan 8.310 nan 0.000 0.447 151 Y N 5.071 125.406 120.300 0.059 0.000 2.326 151 Y HA 0.479 5.037 4.550 0.013 0.000 0.337 151 Y C -1.450 174.496 175.900 0.076 0.000 1.023 151 Y CA -1.403 56.745 58.100 0.080 0.000 1.143 151 Y CB 1.034 39.550 38.460 0.093 0.000 1.183 151 Y HN 0.493 nan 8.280 nan 0.000 0.485 152 P HA 0.138 nan 4.420 nan 0.000 0.276 152 P C -0.548 176.877 177.300 0.209 0.000 1.252 152 P CA -0.270 62.921 63.100 0.151 0.000 0.802 152 P CB 1.762 33.524 31.700 0.102 0.000 1.035 153 D N -0.651 119.850 120.400 0.168 0.000 2.388 153 D HA 0.057 4.704 4.640 0.011 0.000 0.208 153 D C 0.692 177.144 176.300 0.253 0.000 1.035 153 D CA 0.609 54.698 54.000 0.148 0.000 0.875 153 D CB 0.490 41.336 40.800 0.076 0.000 0.984 153 D HN 0.242 nan 8.370 nan 0.000 0.508 154 V N -0.209 119.856 119.914 0.252 0.000 2.834 154 V HA 0.433 4.560 4.120 0.011 0.000 0.313 154 V C 0.118 176.292 176.094 0.133 0.000 1.060 154 V CA -1.279 61.173 62.300 0.254 0.000 0.989 154 V CB 1.887 33.776 31.823 0.110 0.000 1.041 154 V HN -0.156 nan 8.190 nan 0.000 0.459 155 L N 3.301 124.476 121.223 -0.079 0.000 2.453 155 L HA 0.373 4.720 4.340 0.011 0.000 0.272 155 L C 0.211 176.828 176.870 -0.422 0.000 1.182 155 L CA 0.753 55.197 54.840 -0.659 0.000 0.858 155 L CB -0.072 41.549 42.059 -0.729 0.000 1.120 155 L HN 0.728 nan 8.230 nan 0.000 0.474 156 K N 4.037 124.161 120.400 -0.461 0.000 2.156 156 K HA 0.503 4.830 4.320 0.011 0.000 0.254 156 K C -1.059 175.281 176.600 -0.433 0.000 0.950 156 K CA -0.410 55.661 56.287 -0.360 0.000 0.849 156 K CB 1.672 34.031 32.500 -0.234 0.000 1.100 156 K HN 0.610 nan 8.250 nan 0.000 0.434 157 c N 1.947 120.183 118.600 -0.606 0.000 2.614 157 c HA 0.697 5.273 4.570 0.011 0.000 0.320 157 c C -0.903 172.854 174.090 -0.554 0.000 1.200 157 c CA -0.806 55.125 56.329 -0.663 0.000 1.700 157 c CB 1.260 43.182 42.510 -0.980 0.000 2.275 157 c HN 0.745 nan 8.230 nan 0.000 0.492 158 L N 2.630 123.744 121.223 -0.182 0.000 2.493 158 L HA 0.510 4.856 4.340 0.011 0.000 0.265 158 L C -1.043 175.917 176.870 0.150 0.000 0.954 158 L CA -0.183 54.694 54.840 0.063 0.000 0.844 158 L CB 1.205 43.303 42.059 0.065 0.000 1.302 158 L HN 0.633 nan 8.230 nan 0.000 0.405 159 K N 4.162 124.711 120.400 0.248 0.000 2.183 159 K HA 0.886 5.213 4.320 0.011 0.000 0.274 159 K C -0.939 175.788 176.600 0.211 0.000 1.009 159 K CA -0.454 55.949 56.287 0.193 0.000 0.888 159 K CB 1.717 34.327 32.500 0.184 0.000 1.078 159 K HN 0.714 nan 8.250 nan 0.000 0.459 160 A N 4.164 127.042 122.820 0.098 0.000 2.517 160 A HA 0.515 4.842 4.320 0.011 0.000 0.297 160 A C -2.833 174.686 177.584 -0.109 0.000 1.050 160 A CA -1.448 50.573 52.037 -0.026 0.000 0.694 160 A CB 1.463 20.446 19.000 -0.028 0.000 1.277 160 A HN 0.438 nan 8.150 nan 0.000 0.400 161 P HA 0.459 nan 4.420 nan 0.000 0.281 161 P C -0.506 176.730 177.300 -0.106 0.000 1.249 161 P CA -0.219 62.801 63.100 -0.134 0.000 0.810 161 P CB 0.893 32.512 31.700 -0.135 0.000 1.008 162 I N 2.419 122.951 120.570 -0.063 0.000 2.496 162 I HA 0.095 4.272 4.170 0.011 0.000 0.285 162 I C 0.957 177.069 176.117 -0.009 0.000 1.080 162 I CA -0.270 61.025 61.300 -0.008 0.000 1.404 162 I CB 0.094 38.014 38.000 -0.133 0.000 1.403 162 I HN 0.125 nan 8.210 nan 0.000 0.539 163 L N 5.273 126.526 121.223 0.050 0.000 2.421 163 L HA 0.310 4.657 4.340 0.011 0.000 0.263 163 L C 0.753 177.648 176.870 0.041 0.000 1.122 163 L CA -0.582 54.276 54.840 0.030 0.000 0.804 163 L CB 1.210 43.294 42.059 0.042 0.000 1.150 163 L HN 0.682 nan 8.230 nan 0.000 0.457 164 S N -0.916 114.799 115.700 0.024 0.000 2.584 164 S HA 0.031 4.508 4.470 0.011 0.000 0.270 164 S C 0.519 175.147 174.600 0.046 0.000 1.346 164 S CA -0.736 57.478 58.200 0.023 0.000 1.018 164 S CB 0.901 64.109 63.200 0.013 0.000 0.899 164 S HN 0.575 nan 8.310 nan 0.000 0.542 165 D N 1.414 121.840 120.400 0.044 0.000 2.178 165 D HA -0.097 4.550 4.640 0.011 0.000 0.201 165 D C 2.242 178.575 176.300 0.056 0.000 0.980 165 D CA 1.690 55.726 54.000 0.060 0.000 0.842 165 D CB -0.471 40.359 40.800 0.051 0.000 0.948 165 D HN 0.736 nan 8.370 nan 0.000 0.472 166 S N 0.829 116.553 115.700 0.040 0.000 2.355 166 S HA -0.158 4.319 4.470 0.011 0.000 0.222 166 S C 2.218 176.840 174.600 0.036 0.000 1.031 166 S CA 1.525 59.745 58.200 0.035 0.000 0.993 166 S CB -0.565 62.649 63.200 0.023 0.000 0.859 166 S HN 0.285 nan 8.310 nan 0.000 0.453 167 S N 1.013 116.733 115.700 0.033 0.000 2.383 167 S HA -0.131 4.346 4.470 0.011 0.000 0.227 167 S C 2.131 176.755 174.600 0.041 0.000 1.026 167 S CA 0.809 59.025 58.200 0.027 0.000 0.981 167 S CB -1.413 61.800 63.200 0.020 0.000 0.818 167 S HN 0.669 nan 8.310 nan 0.000 0.472 168 c N 2.325 120.966 118.600 0.069 0.000 2.436 168 c HA 0.008 4.585 4.570 0.011 0.000 0.277 168 c C 2.728 176.900 174.090 0.138 0.000 1.241 168 c CA 1.261 57.656 56.329 0.111 0.000 1.721 168 c CB -1.204 41.376 42.510 0.117 0.000 2.043 168 c HN 0.647 nan 8.230 nan 0.000 0.472 169 K N 0.460 120.925 120.400 0.107 0.000 2.148 169 K HA -0.081 4.246 4.320 0.011 0.000 0.204 169 K C 2.170 178.823 176.600 0.088 0.000 1.050 169 K CA 1.725 58.079 56.287 0.111 0.000 0.942 169 K CB -0.185 32.365 32.500 0.083 0.000 0.724 169 K HN 0.461 nan 8.250 nan 0.000 0.446 170 S N 0.817 116.547 115.700 0.051 0.000 2.406 170 S HA -0.068 4.409 4.470 0.011 0.000 0.228 170 S C 2.053 176.641 174.600 -0.019 0.000 1.020 170 S CA 0.998 59.209 58.200 0.020 0.000 0.965 170 S CB -0.023 63.181 63.200 0.008 0.000 0.798 170 S HN 0.404 nan 8.310 nan 0.000 0.488 171 A N 0.145 122.936 122.820 -0.049 0.000 1.929 171 A HA 0.099 4.425 4.320 0.011 0.000 0.216 171 A C 0.417 177.770 177.584 -0.385 0.000 1.176 171 A CA 0.798 52.694 52.037 -0.235 0.000 0.628 171 A CB -0.267 18.564 19.000 -0.282 0.000 0.816 171 A HN 0.542 nan 8.150 nan 0.000 0.444 172 Y N -0.415 119.909 120.300 0.041 0.000 2.748 172 Y HA 0.336 4.892 4.550 0.009 0.000 0.359 172 Y C -2.692 173.264 175.900 0.093 0.000 1.030 172 Y CA -2.670 55.484 58.100 0.091 0.000 1.169 172 Y CB 0.641 39.181 38.460 0.134 0.000 1.127 172 Y HN 0.100 nan 8.280 nan 0.000 0.644 173 P HA 0.011 nan 4.420 nan 0.000 0.261 173 P C 0.926 178.303 177.300 0.128 0.000 1.183 173 P CA 1.406 64.576 63.100 0.118 0.000 0.761 173 P CB 0.635 32.379 31.700 0.073 0.000 0.785 174 G N 3.176 112.040 108.800 0.106 0.000 2.203 174 G HA2 -0.322 3.645 3.960 0.011 0.000 0.263 174 G HA3 -0.322 3.645 3.960 0.011 0.000 0.263 174 G C 0.614 175.572 174.900 0.096 0.000 1.012 174 G CA 0.375 45.526 45.100 0.085 0.000 0.749 174 G HN 0.605 nan 8.290 nan 0.000 0.512 175 Q N -1.269 118.625 119.800 0.156 0.000 2.211 175 Q HA 0.325 4.672 4.340 0.011 0.000 0.242 175 Q C 0.721 176.851 176.000 0.216 0.000 0.825 175 Q CA -0.269 55.636 55.803 0.169 0.000 0.951 175 Q CB 1.076 29.973 28.738 0.265 0.000 1.130 175 Q HN 0.498 nan 8.270 nan 0.000 0.496 176 I N 2.625 123.312 120.570 0.195 0.000 2.325 176 I HA 0.161 4.338 4.170 0.011 0.000 0.291 176 I C 0.803 176.993 176.117 0.121 0.000 1.019 176 I CA 0.161 61.560 61.300 0.166 0.000 1.302 176 I CB 0.677 38.763 38.000 0.142 0.000 1.401 176 I HN 0.072 nan 8.210 nan 0.000 0.485 177 T N 1.268 115.893 114.554 0.118 0.000 2.937 177 T HA 0.277 4.634 4.350 0.011 0.000 0.283 177 T C 1.160 175.913 174.700 0.089 0.000 1.012 177 T CA -0.284 61.869 62.100 0.088 0.000 0.997 177 T CB 1.319 70.234 68.868 0.078 0.000 1.136 177 T HN 0.560 nan 8.240 nan 0.000 0.551 178 S N 0.212 115.950 115.700 0.064 0.000 2.547 178 S HA -0.054 4.422 4.470 0.011 0.000 0.235 178 S C 0.924 175.565 174.600 0.068 0.000 0.980 178 S CA 0.216 58.448 58.200 0.054 0.000 0.941 178 S CB -0.644 62.569 63.200 0.022 0.000 0.763 178 S HN 0.707 nan 8.310 nan 0.000 0.532 179 N N 0.759 119.516 118.700 0.096 0.000 2.238 179 N HA 0.388 5.135 4.740 0.011 0.000 0.222 179 N C -0.470 175.170 175.510 0.218 0.000 1.133 179 N CA 0.203 53.343 53.050 0.150 0.000 0.854 179 N CB 0.357 38.950 38.487 0.177 0.000 1.041 179 N HN 0.516 nan 8.380 nan 0.000 0.510 180 M N 0.330 120.045 119.600 0.191 0.000 2.572 180 M HA 0.491 4.977 4.480 0.011 0.000 0.299 180 M C -1.360 175.080 176.300 0.233 0.000 1.205 180 M CA -1.048 54.347 55.300 0.158 0.000 0.876 180 M CB 2.666 35.331 32.600 0.107 0.000 1.728 180 M HN -0.031 nan 8.290 nan 0.000 0.458 181 F N -0.850 119.145 119.950 0.076 0.000 2.619 181 F HA 0.776 5.307 4.527 0.006 0.000 0.308 181 F C -1.590 174.267 175.800 0.094 0.000 1.097 181 F CA -1.224 56.818 58.000 0.070 0.000 0.953 181 F CB 0.727 39.767 39.000 0.067 0.000 1.287 181 F HN 0.505 nan 8.300 nan 0.000 0.446 182 c N 2.654 121.413 118.600 0.265 0.000 2.405 182 c HA 0.908 5.485 4.570 0.011 0.000 0.365 182 c C 0.204 174.481 174.090 0.312 0.000 1.233 182 c CA 0.021 56.450 56.329 0.167 0.000 2.230 182 c CB 0.430 43.008 42.510 0.113 0.000 2.443 182 c HN 1.057 nan 8.230 nan 0.000 0.556 183 A N 2.745 125.737 122.820 0.286 0.000 2.599 183 A HA 0.618 4.945 4.320 0.011 0.000 0.281 183 A C -1.392 176.256 177.584 0.107 0.000 1.137 183 A CA -0.370 51.774 52.037 0.178 0.000 0.767 183 A CB 0.205 19.250 19.000 0.077 0.000 1.266 183 A HN 0.784 nan 8.150 nan 0.000 0.420 184 Y N 2.494 122.827 120.300 0.056 0.000 2.327 184 Y HA 0.325 4.878 4.550 0.005 0.000 0.336 184 Y C 1.324 177.239 175.900 0.025 0.000 1.035 184 Y CA -0.567 57.556 58.100 0.037 0.000 1.165 184 Y CB 1.198 39.677 38.460 0.032 0.000 1.181 184 Y HN 0.622 nan 8.280 nan 0.000 0.494 185 L N 1.727 123.027 121.223 0.128 0.000 2.362 185 L HA -0.143 4.204 4.340 0.011 0.000 0.219 185 L C 1.206 178.119 176.870 0.072 0.000 1.134 185 L CA 1.123 56.005 54.840 0.069 0.000 0.807 185 L CB -0.167 41.914 42.059 0.036 0.000 0.927 185 L HN 0.709 nan 8.230 nan 0.000 0.447 186 E N 0.326 120.592 120.200 0.109 0.000 2.216 186 E HA 0.106 4.462 4.350 0.011 0.000 0.192 186 E C 0.911 177.544 176.600 0.056 0.000 0.988 186 E CA 0.592 57.033 56.400 0.069 0.000 0.834 186 E CB -0.022 29.715 29.700 0.060 0.000 0.772 186 E HN 0.376 nan 8.360 nan 0.000 0.479 187 G N 1.527 110.382 108.800 0.092 0.000 3.436 187 G HA2 -0.199 3.768 3.960 0.011 0.000 0.685 187 G HA3 -0.199 3.768 3.960 0.011 0.000 0.685 187 G C -1.007 173.914 174.900 0.034 0.000 1.039 187 G CA -0.427 44.714 45.100 0.069 0.000 0.879 187 G HN 0.122 nan 8.290 nan 0.000 0.478 188 K N 0.465 120.881 120.400 0.026 0.000 7.323 188 K HA 0.004 4.331 4.320 0.011 0.000 0.689 188 K C -0.448 176.258 176.600 0.177 0.000 2.565 188 K CA 1.524 57.852 56.287 0.068 0.000 1.883 188 K CB -0.156 32.333 32.500 -0.019 0.000 1.982 188 K HN 1.232 nan 8.250 nan 0.000 0.295 189 D N -0.060 120.422 120.400 0.136 0.000 2.798 189 D HA 0.201 4.848 4.640 0.011 0.000 0.265 189 D C -0.925 175.439 176.300 0.108 0.000 1.223 189 D CA 0.244 54.330 54.000 0.143 0.000 0.743 189 D CB 1.045 41.912 40.800 0.111 0.000 1.276 189 D HN 0.348 nan 8.370 nan 0.000 0.421 190 S N -0.197 115.580 115.700 0.128 0.000 2.634 190 S HA 0.738 5.215 4.470 0.011 0.000 0.261 190 S C 0.198 174.840 174.600 0.069 0.000 1.271 190 S CA -0.437 57.828 58.200 0.109 0.000 0.985 190 S CB 1.383 64.685 63.200 0.170 0.000 0.968 190 S HN 0.771 nan 8.310 nan 0.000 0.568 191 c N -0.586 118.058 118.600 0.074 0.000 3.293 191 c HA 0.436 5.013 4.570 0.011 0.000 0.362 191 c C -1.122 173.039 174.090 0.119 0.000 1.539 191 c CA -0.526 55.845 56.329 0.070 0.000 1.201 191 c CB 1.172 43.700 42.510 0.029 0.000 1.770 191 c HN 0.957 nan 8.230 nan 0.000 0.440 192 Q N 0.531 120.411 119.800 0.135 0.000 2.262 192 Q HA 0.360 4.707 4.340 0.011 0.000 0.298 192 Q C 0.980 177.168 176.000 0.314 0.000 1.083 192 Q CA 1.941 57.872 55.803 0.213 0.000 0.962 192 Q CB 0.358 29.231 28.738 0.224 0.000 1.104 192 Q HN 1.702 nan 8.270 nan 0.000 0.376 193 G N 4.523 113.514 108.800 0.319 0.000 2.238 193 G HA2 -0.190 3.777 3.960 0.011 0.000 0.217 193 G HA3 -0.190 3.777 3.960 0.011 0.000 0.217 193 G C 0.441 175.568 174.900 0.378 0.000 0.996 193 G CA 0.204 45.543 45.100 0.399 0.000 0.632 193 G HN 0.646 nan 8.290 nan 0.000 0.503 194 D N 1.113 121.675 120.400 0.269 0.000 2.354 194 D HA 0.193 4.840 4.640 0.011 0.000 0.209 194 D C 1.304 177.712 176.300 0.181 0.000 1.015 194 D CA 0.677 54.806 54.000 0.215 0.000 0.867 194 D CB 0.136 41.028 40.800 0.152 0.000 0.933 194 D HN 0.346 nan 8.370 nan 0.000 0.520 195 S N -0.245 115.565 115.700 0.183 0.000 2.599 195 S HA 0.227 4.704 4.470 0.011 0.000 0.303 195 S C 1.589 176.211 174.600 0.038 0.000 1.267 195 S CA 0.909 59.200 58.200 0.150 0.000 1.055 195 S CB 0.708 64.068 63.200 0.267 0.000 0.790 195 S HN 0.495 nan 8.310 nan 0.000 0.500 196 G N 2.306 111.108 108.800 0.002 0.000 2.225 196 G HA2 -0.206 3.760 3.960 0.011 0.000 0.254 196 G HA3 -0.206 3.760 3.960 0.011 0.000 0.254 196 G C 0.467 175.401 174.900 0.058 0.000 0.988 196 G CA 0.032 45.121 45.100 -0.019 0.000 0.625 196 G HN 1.163 nan 8.290 nan 0.000 0.527 197 G N 0.976 109.836 108.800 0.100 0.000 2.667 197 G HA2 0.534 4.500 3.960 0.011 0.000 0.250 197 G HA3 0.534 4.500 3.960 0.011 0.000 0.250 197 G C -1.737 173.240 174.900 0.129 0.000 1.212 197 G CA -0.035 45.136 45.100 0.118 0.000 0.874 197 G HN 0.395 nan 8.290 nan 0.000 0.561 198 P HA 0.330 nan 4.420 nan 0.000 0.282 198 P C -0.838 176.520 177.300 0.097 0.000 1.249 198 P CA -0.429 62.759 63.100 0.148 0.000 0.806 198 P CB 1.915 33.778 31.700 0.272 0.000 0.984 199 V N 3.411 123.359 119.914 0.056 0.000 2.385 199 V HA 0.156 4.283 4.120 0.011 0.000 0.277 199 V C 0.174 176.275 176.094 0.011 0.000 1.012 199 V CA -0.660 61.629 62.300 -0.017 0.000 0.832 199 V CB 1.710 33.459 31.823 -0.123 0.000 1.028 199 V HN 0.265 nan 8.190 nan 0.000 0.436 200 V N 3.799 123.716 119.914 0.006 0.000 2.407 200 V HA 0.496 4.623 4.120 0.011 0.000 0.278 200 V C -0.044 176.032 176.094 -0.030 0.000 1.037 200 V CA -0.239 62.039 62.300 -0.037 0.000 0.900 200 V CB 1.456 33.240 31.823 -0.064 0.000 0.983 200 V HN 0.956 nan 8.190 nan 0.000 0.459 201 c N 2.616 121.185 118.600 -0.050 0.000 2.535 201 c HA 0.559 5.136 4.570 0.011 0.000 0.319 201 c C 0.874 174.931 174.090 -0.055 0.000 1.171 201 c CA -0.776 55.522 56.329 -0.053 0.000 1.394 201 c CB 0.833 43.295 42.510 -0.081 0.000 1.990 201 c HN 1.004 nan 8.230 nan 0.000 0.466 202 S N 0.901 116.577 115.700 -0.041 0.000 3.587 202 S HA -0.138 4.339 4.470 0.011 0.000 0.337 202 S C 1.226 175.803 174.600 -0.039 0.000 1.119 202 S CA 1.790 59.968 58.200 -0.037 0.000 0.976 202 S CB -1.525 61.649 63.200 -0.044 0.000 0.922 202 S HN 2.554 nan 8.310 nan 0.000 0.503 203 G N -0.613 108.162 108.800 -0.043 0.000 2.162 203 G HA2 -0.336 3.631 3.960 0.011 0.000 0.260 203 G HA3 -0.336 3.631 3.960 0.011 0.000 0.260 203 G C 0.002 174.844 174.900 -0.096 0.000 0.976 203 G CA 0.964 46.030 45.100 -0.057 0.000 0.655 203 G HN 0.587 nan 8.290 nan 0.000 0.533 210 Q N 2.405 122.224 119.800 0.031 0.000 2.396 210 Q HA 0.512 4.858 4.340 0.011 0.000 0.220 210 Q C 0.584 176.740 176.000 0.260 0.000 0.900 210 Q CA 0.859 56.701 55.803 0.066 0.000 0.925 210 Q CB 1.754 30.458 28.738 -0.056 0.000 1.065 210 Q HN 0.783 nan 8.270 nan 0.000 0.535 211 G N 0.026 108.991 108.800 0.274 0.000 2.725 211 G HA2 0.696 4.663 3.960 0.011 0.000 0.288 211 G HA3 0.696 4.663 3.960 0.011 0.000 0.288 211 G C -1.391 173.616 174.900 0.180 0.000 1.399 211 G CA -0.557 44.741 45.100 0.331 0.000 0.859 211 G HN 0.016 nan 8.290 nan 0.000 0.479 212 I N 0.494 121.173 120.570 0.180 0.000 2.499 212 I HA 0.243 4.420 4.170 0.011 0.000 0.288 212 I C -0.126 176.134 176.117 0.239 0.000 1.048 212 I CA -1.040 60.358 61.300 0.163 0.000 1.062 212 I CB 2.463 40.521 38.000 0.097 0.000 1.238 212 I HN 0.160 nan 8.210 nan 0.000 0.426 213 V N 5.075 125.149 119.914 0.268 0.000 2.475 213 V HA -0.042 4.085 4.120 0.011 0.000 0.292 213 V C 0.886 177.037 176.094 0.095 0.000 1.003 213 V CA 0.783 63.217 62.300 0.223 0.000 1.120 213 V CB 0.683 32.634 31.823 0.213 0.000 0.937 213 V HN 0.972 nan 8.190 nan 0.000 0.476 214 S N 5.321 120.993 115.700 -0.048 0.000 2.942 214 S HA 0.334 4.811 4.470 0.011 0.000 0.220 214 S C 0.101 174.856 174.600 0.258 0.000 0.945 214 S CA 0.122 58.426 58.200 0.175 0.000 0.851 214 S CB 0.480 63.768 63.200 0.147 0.000 0.820 214 S HN 0.887 nan 8.310 nan 0.000 0.624 215 W N -0.267 120.895 121.300 -0.231 0.000 2.874 215 W HA 0.624 5.296 4.660 0.020 0.000 0.403 215 W C -0.634 175.718 176.519 -0.278 0.000 1.144 215 W CA -0.471 56.738 57.345 -0.227 0.000 1.175 215 W CB 0.341 29.663 29.460 -0.230 0.000 1.483 215 W HN 0.594 nan 8.180 nan 0.000 0.591 216 G N 0.351 109.187 108.800 0.060 0.000 2.411 216 G HA2 0.405 4.371 3.960 0.011 0.000 0.295 216 G HA3 0.405 4.371 3.960 0.011 0.000 0.295 216 G C -1.997 173.041 174.900 0.230 0.000 1.542 216 G CA -0.413 44.619 45.100 -0.113 0.000 0.814 216 G HN 0.598 nan 8.290 nan 0.000 0.557 220 c N 1.033 119.668 118.600 0.058 0.000 3.370 220 c HA 0.787 5.364 4.570 0.011 0.000 0.190 220 c C -0.460 173.656 174.090 0.044 0.000 1.647 220 c CA -0.591 55.767 56.329 0.049 0.000 1.277 220 c CB -0.884 41.648 42.510 0.036 0.000 2.037 220 c HN 0.596 nan 8.230 nan 0.000 0.537 221 Q N 0.331 120.157 119.800 0.043 0.000 2.920 221 Q HA 0.141 4.488 4.340 0.011 0.000 0.255 221 Q C -1.193 174.820 176.000 0.022 0.000 0.976 221 Q CA -0.394 55.426 55.803 0.029 0.000 0.862 221 Q CB 1.031 29.786 28.738 0.028 0.000 1.952 221 Q HN 0.569 nan 8.270 nan 0.000 0.489 222 K N 1.738 122.145 120.400 0.011 0.000 2.412 222 K HA 0.123 4.450 4.320 0.011 0.000 0.281 222 K C 0.033 176.620 176.600 -0.022 0.000 1.027 222 K CA 0.350 56.641 56.287 0.006 0.000 0.989 222 K CB 0.255 32.758 32.500 0.004 0.000 0.935 222 K HN 0.584 nan 8.250 nan 0.000 0.475 223 N N 2.195 120.879 118.700 -0.027 0.000 2.828 223 N HA -0.146 4.601 4.740 0.011 0.000 0.248 223 N C -1.238 174.172 175.510 -0.166 0.000 1.044 223 N CA 0.983 53.987 53.050 -0.076 0.000 0.851 223 N CB -0.494 37.945 38.487 -0.080 0.000 1.136 223 N HN 0.584 nan 8.380 nan 0.000 0.572 224 K N 0.172 120.504 120.400 -0.114 0.000 2.877 224 K HA 0.305 4.632 4.320 0.011 0.000 0.176 224 K C -2.337 174.288 176.600 0.040 0.000 1.075 224 K CA -1.194 55.005 56.287 -0.147 0.000 0.939 224 K CB 1.752 34.216 32.500 -0.060 0.000 1.237 224 K HN 0.178 nan 8.250 nan 0.000 0.607 225 P HA 0.025 nan 4.420 nan 0.000 0.273 225 P C 0.419 177.741 177.300 0.037 0.000 1.250 225 P CA -0.149 63.003 63.100 0.086 0.000 0.793 225 P CB 0.804 32.551 31.700 0.077 0.000 1.011 226 G N -0.297 108.483 108.800 -0.035 0.000 2.432 226 G HA2 0.425 4.392 3.960 0.011 0.000 0.257 226 G HA3 0.425 4.392 3.960 0.011 0.000 0.257 226 G C -0.566 173.936 174.900 -0.663 0.000 1.238 226 G CA -0.415 44.474 45.100 -0.351 0.000 0.838 226 G HN 0.331 nan 8.290 nan 0.000 0.547 227 V N 2.158 121.397 119.914 -1.126 0.000 2.435 227 V HA 0.449 4.576 4.120 0.011 0.000 0.290 227 V C -0.894 174.478 176.094 -1.203 0.000 1.030 227 V CA -0.629 60.989 62.300 -1.136 0.000 0.881 227 V CB 0.705 31.503 31.823 -1.708 0.000 0.983 227 V HN 0.636 nan 8.190 nan 0.000 0.445 228 Y N 0.802 120.704 120.300 -0.664 0.000 2.485 228 Y HA 0.486 5.041 4.550 0.009 0.000 0.345 228 Y C 0.819 176.449 175.900 -0.451 0.000 0.998 228 Y CA -0.920 56.804 58.100 -0.626 0.000 1.059 228 Y CB 1.774 39.621 38.460 -1.021 0.000 1.234 228 Y HN 0.514 nan 8.280 nan 0.000 0.461 229 T N 2.534 117.079 114.554 -0.015 0.000 2.834 229 T HA 0.053 4.410 4.350 0.011 0.000 0.298 229 T C 0.022 174.881 174.700 0.266 0.000 0.966 229 T CA -0.437 61.731 62.100 0.114 0.000 1.141 229 T CB 0.094 69.001 68.868 0.064 0.000 0.905 229 T HN 0.377 nan 8.240 nan 0.000 0.535 230 K N 4.001 124.646 120.400 0.408 0.000 2.171 230 K HA 0.188 4.515 4.320 0.011 0.000 0.274 230 K C 1.079 177.946 176.600 0.445 0.000 1.110 230 K CA -0.337 56.256 56.287 0.510 0.000 0.952 230 K CB -0.080 32.655 32.500 0.392 0.000 1.309 230 K HN 0.387 nan 8.250 nan 0.000 0.414 231 V N 3.497 123.648 119.914 0.394 0.000 2.392 231 V HA -0.358 3.769 4.120 0.011 0.000 0.249 231 V C 2.349 178.609 176.094 0.277 0.000 1.059 231 V CA 1.894 64.412 62.300 0.364 0.000 1.051 231 V CB -1.022 30.943 31.823 0.235 0.000 0.658 231 V HN 1.014 nan 8.190 nan 0.000 0.455 232 c N 0.607 119.297 118.600 0.150 0.000 2.410 232 c HA -0.128 4.449 4.570 0.011 0.000 0.281 232 c C 2.269 176.368 174.090 0.015 0.000 1.318 232 c CA 0.804 57.171 56.329 0.064 0.000 1.776 232 c CB -1.708 40.809 42.510 0.011 0.000 1.942 232 c HN 0.585 nan 8.230 nan 0.000 0.508 233 N N 0.080 118.744 118.700 -0.060 0.000 2.494 233 N HA 0.041 4.788 4.740 0.011 0.000 0.182 233 N C 0.777 176.037 175.510 -0.417 0.000 1.076 233 N CA 0.981 53.859 53.050 -0.287 0.000 0.908 233 N CB -0.371 37.817 38.487 -0.498 0.000 0.967 233 N HN 0.766 nan 8.380 nan 0.000 0.449 234 Y N -0.933 119.431 120.300 0.107 0.000 2.467 234 Y HA 0.243 4.799 4.550 0.010 0.000 0.250 234 Y C 1.864 177.904 175.900 0.233 0.000 1.155 234 Y CA -0.293 57.928 58.100 0.202 0.000 1.249 234 Y CB 0.127 38.725 38.460 0.229 0.000 1.146 234 Y HN -0.211 nan 8.280 nan 0.000 0.524 235 V N -0.718 119.328 119.914 0.220 0.000 2.324 235 V HA -0.326 3.800 4.120 0.011 0.000 0.250 235 V C 2.140 178.300 176.094 0.109 0.000 1.060 235 V CA 2.465 64.848 62.300 0.138 0.000 1.042 235 V CB -0.719 31.147 31.823 0.071 0.000 0.650 235 V HN 0.369 nan 8.190 nan 0.000 0.450 236 S N -1.553 114.219 115.700 0.121 0.000 2.368 236 S HA -0.234 4.242 4.470 0.011 0.000 0.224 236 S C 1.496 176.177 174.600 0.136 0.000 1.029 236 S CA 1.684 59.941 58.200 0.096 0.000 0.988 236 S CB -0.464 62.790 63.200 0.090 0.000 0.838 236 S HN 0.794 nan 8.310 nan 0.000 0.462 237 W N 2.516 123.860 121.300 0.073 0.000 2.335 237 W HA -0.085 4.582 4.660 0.011 0.000 0.311 237 W C 1.641 178.176 176.519 0.027 0.000 1.213 237 W CA 1.024 58.422 57.345 0.089 0.000 1.274 237 W CB -0.571 29.033 29.460 0.239 0.000 1.148 237 W HN 0.190 nan 8.180 nan 0.000 0.498 238 I N 0.848 121.369 120.570 -0.081 0.000 2.113 238 I HA -0.371 3.806 4.170 0.011 0.000 0.238 238 I C 2.508 178.378 176.117 -0.410 0.000 1.070 238 I CA 1.948 63.023 61.300 -0.376 0.000 1.332 238 I CB -0.785 37.159 38.000 -0.093 0.000 1.044 238 I HN -0.076 nan 8.210 nan 0.000 0.402 239 K N 0.434 120.701 120.400 -0.223 0.000 2.074 239 K HA -0.251 4.076 4.320 0.011 0.000 0.209 239 K C 2.175 178.628 176.600 -0.244 0.000 1.048 239 K CA 1.610 57.770 56.287 -0.211 0.000 0.926 239 K CB -0.237 32.198 32.500 -0.108 0.000 0.713 239 K HN 0.436 nan 8.250 nan 0.000 0.444 240 Q N -0.177 119.495 119.800 -0.213 0.000 2.079 240 Q HA -0.114 4.233 4.340 0.011 0.000 0.200 240 Q C 2.118 177.954 176.000 -0.272 0.000 0.974 240 Q CA 1.718 57.410 55.803 -0.185 0.000 0.840 240 Q CB -0.095 28.582 28.738 -0.101 0.000 0.898 240 Q HN 0.322 nan 8.270 nan 0.000 0.430 241 T N 1.347 115.628 114.554 -0.455 0.000 2.737 241 T HA -0.085 4.272 4.350 0.011 0.000 0.265 241 T C 1.899 176.254 174.700 -0.574 0.000 1.038 241 T CA 0.891 62.675 62.100 -0.526 0.000 1.144 241 T CB -0.162 68.198 68.868 -0.846 0.000 0.866 241 T HN 0.194 nan 8.240 nan 0.000 0.434 242 I N 1.418 121.512 120.570 -0.793 0.000 2.286 242 I HA -0.176 4.001 4.170 0.011 0.000 0.248 242 I C 2.822 178.709 176.117 -0.383 0.000 1.115 242 I CA 1.106 61.830 61.300 -0.959 0.000 1.392 242 I CB -0.418 37.020 38.000 -0.936 0.000 1.065 242 I HN 0.196 nan 8.210 nan 0.000 0.418 243 A N -0.453 122.206 122.820 -0.268 0.000 2.119 243 A HA -0.070 4.256 4.320 0.011 0.000 0.217 243 A C 2.049 179.592 177.584 -0.068 0.000 1.153 243 A CA 1.516 53.477 52.037 -0.127 0.000 0.692 243 A CB -0.229 18.705 19.000 -0.110 0.000 0.799 243 A HN 0.412 nan 8.150 nan 0.000 0.458 244 S N -0.374 115.278 115.700 -0.080 0.000 2.730 244 S HA 0.239 4.716 4.470 0.011 0.000 0.244 244 S C 0.217 174.833 174.600 0.026 0.000 1.022 244 S CA -0.672 57.513 58.200 -0.025 0.000 1.014 244 S CB 0.076 63.254 63.200 -0.037 0.000 0.963 244 S HN 0.562 nan 8.310 nan 0.000 0.540 245 N N 0.000 118.748 118.700 0.080 0.000 1.763 245 N HA 0.000 4.747 4.740 0.011 0.000 0.220 245 N CA 0.000 53.175 53.050 0.208 0.000 0.885 245 N CB 0.000 38.662 38.487 0.291 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667