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 4tpi_1_Z 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 0.000 176.091 176.117 -0.044 0.000 1.063 16 I CA 0.000 61.274 61.300 -0.044 0.000 1.566 16 I CB 0.000 37.962 38.000 -0.063 0.000 1.214 17 V N 2.339 122.239 119.914 -0.025 0.000 2.607 17 V HA 0.801 4.921 4.120 0.000 0.000 0.289 17 V C 1.277 177.371 176.094 -0.001 0.000 1.053 17 V CA 0.668 62.961 62.300 -0.012 0.000 0.996 17 V CB 1.225 33.050 31.823 0.004 0.000 0.995 17 V HN 0.835 nan 8.190 nan 0.000 0.476 18 G N 3.757 112.555 108.800 -0.003 0.000 2.552 18 G HA2 0.090 4.050 3.960 0.000 0.000 0.216 18 G HA3 0.090 4.050 3.960 0.000 0.000 0.216 18 G C 0.799 175.754 174.900 0.091 0.000 1.240 18 G CA 0.417 45.525 45.100 0.014 0.000 0.796 18 G HN 1.339 nan 8.290 nan 0.000 0.568 19 G N -0.875 107.966 108.800 0.068 0.000 2.569 19 G HA2 0.494 4.455 3.960 0.000 0.000 0.249 19 G HA3 0.494 4.455 3.960 0.000 0.000 0.249 19 G C -0.704 174.274 174.900 0.130 0.000 1.216 19 G CA 0.043 45.171 45.100 0.046 0.000 0.845 19 G HN 0.751 nan 8.290 nan 0.000 0.568 20 Y N -2.603 117.680 120.300 -0.029 0.000 2.588 20 Y HA 0.635 5.185 4.550 0.000 0.000 0.343 20 Y C -0.041 175.834 175.900 -0.041 0.000 1.065 20 Y CA -1.387 56.695 58.100 -0.030 0.000 1.038 20 Y CB 0.884 39.328 38.460 -0.025 0.000 1.297 20 Y HN 0.386 nan 8.280 nan 0.000 0.467 21 T N 2.212 116.785 114.554 0.032 0.000 2.775 21 T HA 0.062 4.412 4.350 0.000 0.000 0.281 21 T C 0.892 175.562 174.700 -0.050 0.000 0.908 21 T CA -0.148 61.922 62.100 -0.049 0.000 1.123 21 T CB -0.402 68.477 68.868 0.019 0.000 0.879 21 T HN 0.923 nan 8.240 nan 0.000 0.547 22 c N 2.853 121.324 118.600 -0.214 0.000 2.392 22 c HA 0.152 4.722 4.570 0.000 0.000 0.276 22 c C 1.760 175.844 174.090 -0.011 0.000 1.212 22 c CA 0.706 56.933 56.329 -0.170 0.000 1.791 22 c CB -1.696 40.670 42.510 -0.239 0.000 2.063 22 c HN 1.214 nan 8.230 nan 0.000 0.481 23 G N -1.273 107.513 108.800 -0.023 0.000 2.770 23 G HA2 0.423 4.383 3.960 0.000 0.000 0.686 23 G HA3 0.423 4.383 3.960 0.000 0.000 0.686 23 G C -0.488 174.402 174.900 -0.017 0.000 1.180 23 G CA -0.452 44.649 45.100 0.001 0.000 0.767 23 G HN 1.122 nan 8.290 nan 0.000 0.646 24 A N 1.972 124.795 122.820 0.005 0.000 2.548 24 A HA 0.486 4.806 4.320 0.000 0.000 0.247 24 A C 1.491 179.077 177.584 0.003 0.000 1.067 24 A CA 1.094 53.139 52.037 0.014 0.000 0.757 24 A CB -0.203 18.813 19.000 0.028 0.000 0.996 24 A HN 1.993 nan 8.150 nan 0.000 0.504 25 N N 0.976 119.675 118.700 -0.001 0.000 2.714 25 N HA -0.212 4.528 4.740 0.000 0.000 0.250 25 N C 0.968 176.457 175.510 -0.035 0.000 1.117 25 N CA 1.645 54.689 53.050 -0.010 0.000 0.719 25 N CB -1.702 36.792 38.487 0.013 0.000 1.081 25 N HN 1.088 nan 8.380 nan 0.000 0.557 26 T N -3.882 110.641 114.554 -0.053 0.000 3.088 26 T HA 0.179 4.530 4.350 0.000 0.000 0.259 26 T C 0.813 175.446 174.700 -0.111 0.000 1.122 26 T CA 0.515 62.584 62.100 -0.052 0.000 1.095 26 T CB 0.324 69.174 68.868 -0.029 0.000 0.930 26 T HN 0.033 nan 8.240 nan 0.000 0.508 27 V N 3.374 123.163 119.914 -0.208 0.000 2.260 27 V HA 0.333 4.453 4.120 0.000 0.000 0.263 27 V C -1.870 173.908 176.094 -0.526 0.000 1.036 27 V CA -1.645 60.387 62.300 -0.446 0.000 0.874 27 V CB 1.026 32.555 31.823 -0.490 0.000 1.116 27 V HN 0.179 nan 8.190 nan 0.000 0.454 28 P HA -0.054 nan 4.420 nan 0.000 0.237 28 P C 0.760 178.025 177.300 -0.060 0.000 1.178 28 P CA 0.808 63.840 63.100 -0.113 0.000 0.766 28 P CB -0.055 31.655 31.700 0.017 0.000 0.876 29 Y N -1.876 118.446 120.300 0.036 0.000 2.485 29 Y HA 0.487 5.037 4.550 0.000 0.000 0.260 29 Y C 0.842 176.775 175.900 0.054 0.000 1.173 29 Y CA -1.349 56.779 58.100 0.047 0.000 1.252 29 Y CB -1.039 37.445 38.460 0.040 0.000 1.123 29 Y HN -0.169 nan 8.280 nan 0.000 0.524 30 Q N 2.754 122.460 119.800 -0.156 0.000 2.288 30 Q HA 0.475 4.816 4.340 0.000 0.000 0.254 30 Q C -0.541 175.537 176.000 0.130 0.000 0.932 30 Q CA -0.653 55.130 55.803 -0.032 0.000 0.902 30 Q CB 1.558 30.171 28.738 -0.208 0.000 1.203 30 Q HN 0.346 nan 8.270 nan 0.000 0.415 31 V N 0.961 120.988 119.914 0.188 0.000 2.815 31 V HA 0.777 4.897 4.120 0.000 0.000 0.314 31 V C -0.603 175.669 176.094 0.297 0.000 1.064 31 V CA -0.756 61.669 62.300 0.209 0.000 0.952 31 V CB 1.965 33.856 31.823 0.113 0.000 1.020 31 V HN 0.759 nan 8.190 nan 0.000 0.439 32 S N 3.764 119.564 115.700 0.166 0.000 2.442 32 S HA 0.658 5.128 4.470 0.000 0.000 0.297 32 S C -0.482 174.042 174.600 -0.127 0.000 1.131 32 S CA -0.723 57.508 58.200 0.052 0.000 1.092 32 S CB 0.238 63.271 63.200 -0.277 0.000 0.998 32 S HN 0.749 nan 8.310 nan 0.000 0.478 33 L N 5.582 126.621 121.223 -0.306 0.000 2.290 33 L HA 0.472 4.812 4.340 0.000 0.000 0.284 33 L C 0.791 177.319 176.870 -0.570 0.000 1.078 33 L CA -0.557 53.991 54.840 -0.486 0.000 0.815 33 L CB 0.659 42.239 42.059 -0.797 0.000 1.162 33 L HN 0.664 nan 8.230 nan 0.000 0.435 38 G N 1.104 109.783 108.800 -0.202 0.000 2.284 38 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 38 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 38 G C -0.336 174.605 174.900 0.067 0.000 1.009 38 G CA 0.623 45.694 45.100 -0.049 0.000 0.625 38 G HN 1.305 nan 8.290 nan 0.000 0.501 39 Y N -2.040 118.236 120.300 -0.040 0.000 2.713 39 Y HA 0.721 5.271 4.550 0.000 0.000 0.335 39 Y C -0.493 175.412 175.900 0.008 0.000 1.222 39 Y CA -1.572 56.507 58.100 -0.034 0.000 1.061 39 Y CB 0.113 38.552 38.460 -0.035 0.000 1.314 39 Y HN 0.412 nan 8.280 nan 0.000 0.453 40 H N 2.080 121.119 119.070 -0.052 0.000 2.878 40 H HA 0.311 4.868 4.556 0.000 0.000 0.290 40 H C -0.054 175.273 175.328 -0.002 0.000 1.065 40 H CA -0.116 55.842 56.048 -0.150 0.000 1.477 40 H CB 0.352 29.995 29.762 -0.197 0.000 1.484 40 H HN 0.644 nan 8.280 nan 0.000 0.504 41 F N 1.442 120.940 119.950 -0.754 0.000 2.712 41 F HA 0.423 4.950 4.527 0.000 0.000 0.297 41 F C -0.219 175.329 175.800 -0.421 0.000 1.114 41 F CA -0.595 57.151 58.000 -0.422 0.000 1.305 41 F CB 0.088 38.904 39.000 -0.306 0.000 1.086 41 F HN 0.421 nan 8.300 nan 0.000 0.599 42 c N 0.216 118.068 118.600 -1.248 0.000 3.320 42 c HA 0.787 5.357 4.570 0.000 0.000 0.335 42 c C 0.689 174.525 174.090 -0.422 0.000 1.430 42 c CA -0.514 55.427 56.329 -0.647 0.000 1.271 42 c CB 1.162 43.310 42.510 -0.603 0.000 1.609 42 c HN 0.644 nan 8.230 nan 0.000 0.457 43 G N -0.606 108.162 108.800 -0.053 0.000 2.753 43 G HA2 0.841 4.802 3.960 0.000 0.000 0.285 43 G HA3 0.841 4.802 3.960 0.000 0.000 0.285 43 G C -0.382 174.524 174.900 0.010 0.000 1.344 43 G CA 0.067 45.234 45.100 0.113 0.000 1.050 43 G HN 1.600 nan 8.290 nan 0.000 0.532 44 G N -2.019 106.829 108.800 0.080 0.000 2.368 44 G HA2 0.501 4.461 3.960 0.000 0.000 0.293 44 G HA3 0.501 4.461 3.960 0.000 0.000 0.293 44 G C -1.334 173.644 174.900 0.130 0.000 1.467 44 G CA -0.297 44.847 45.100 0.074 0.000 0.804 44 G HN 0.953 nan 8.290 nan 0.000 0.535 45 S N -0.485 115.302 115.700 0.144 0.000 2.502 45 S HA 0.546 5.016 4.470 0.000 0.000 0.304 45 S C -0.624 174.076 174.600 0.166 0.000 1.097 45 S CA -0.558 57.763 58.200 0.200 0.000 1.045 45 S CB 1.762 65.066 63.200 0.174 0.000 1.019 45 S HN 0.780 nan 8.310 nan 0.000 0.481 46 L N 4.741 126.078 121.223 0.191 0.000 2.385 46 L HA 0.397 4.737 4.340 0.000 0.000 0.281 46 L C 0.590 177.541 176.870 0.135 0.000 1.106 46 L CA 0.235 55.171 54.840 0.161 0.000 0.856 46 L CB -0.075 42.083 42.059 0.164 0.000 1.186 46 L HN 0.814 nan 8.230 nan 0.000 0.453 47 I N 1.788 122.434 120.570 0.126 0.000 4.070 47 I HA 0.332 4.502 4.170 0.000 0.000 0.328 47 I C 0.298 176.465 176.117 0.083 0.000 1.298 47 I CA -0.157 61.193 61.300 0.084 0.000 1.173 47 I CB -0.246 37.797 38.000 0.071 0.000 1.051 47 I HN 0.680 nan 8.210 nan 0.000 0.409 48 N N 0.277 119.055 118.700 0.129 0.000 3.261 48 N HA 0.017 4.757 4.740 0.000 0.000 0.248 48 N C 0.276 175.873 175.510 0.145 0.000 1.498 48 N CA 0.109 53.232 53.050 0.122 0.000 0.884 48 N CB 0.929 39.487 38.487 0.118 0.000 1.428 48 N HN -0.052 nan 8.380 nan 0.000 0.517 49 S N -0.803 114.967 115.700 0.117 0.000 2.465 49 S HA -0.197 4.273 4.470 0.000 0.000 0.241 49 S C 0.945 175.591 174.600 0.076 0.000 1.000 49 S CA 1.266 59.520 58.200 0.091 0.000 0.964 49 S CB -0.427 62.811 63.200 0.064 0.000 0.763 49 S HN 0.633 nan 8.310 nan 0.000 0.512 50 Q N -1.347 118.521 119.800 0.113 0.000 2.164 50 Q HA 0.262 4.602 4.340 0.000 0.000 0.226 50 Q C -1.095 174.804 176.000 -0.169 0.000 0.813 50 Q CA -0.270 55.513 55.803 -0.032 0.000 0.978 50 Q CB 0.603 29.290 28.738 -0.086 0.000 1.149 50 Q HN 0.623 nan 8.270 nan 0.000 0.489 51 W N 0.633 121.939 121.300 0.010 0.000 2.666 51 W HA 0.539 5.199 4.660 0.000 0.000 0.334 51 W C -0.593 175.940 176.519 0.022 0.000 1.051 51 W CA -0.625 56.725 57.345 0.008 0.000 1.224 51 W CB 1.285 30.740 29.460 -0.009 0.000 1.405 51 W HN -0.345 nan 8.180 nan 0.000 0.513 52 V N 3.598 123.660 119.914 0.247 0.000 2.555 52 V HA 0.502 4.623 4.120 0.000 0.000 0.302 52 V C -0.700 175.507 176.094 0.188 0.000 1.038 52 V CA -1.213 61.189 62.300 0.171 0.000 0.887 52 V CB 1.680 33.559 31.823 0.093 0.000 0.991 52 V HN 0.331 nan 8.190 nan 0.000 0.434 53 V N 4.190 124.194 119.914 0.151 0.000 2.435 53 V HA 0.822 4.942 4.120 0.000 0.000 0.290 53 V C 0.020 176.169 176.094 0.091 0.000 1.030 53 V CA 0.510 62.891 62.300 0.136 0.000 0.881 53 V CB 1.841 33.744 31.823 0.132 0.000 0.983 53 V HN 1.036 nan 8.190 nan 0.000 0.445 54 S N 4.363 120.102 115.700 0.065 0.000 2.840 54 S HA 0.876 5.346 4.470 0.000 0.000 0.307 54 S C -0.505 174.066 174.600 -0.048 0.000 1.180 54 S CA -0.016 58.185 58.200 0.002 0.000 0.846 54 S CB 1.720 64.900 63.200 -0.033 0.000 1.233 54 S HN 1.377 nan 8.310 nan 0.000 0.548 55 A N 0.695 123.429 122.820 -0.143 0.000 2.327 55 A HA 0.719 5.039 4.320 0.000 0.000 0.283 55 A C 1.199 178.589 177.584 -0.322 0.000 1.127 55 A CA 0.188 52.071 52.037 -0.257 0.000 0.810 55 A CB 0.320 19.023 19.000 -0.496 0.000 1.066 55 A HN 1.312 nan 8.150 nan 0.000 0.492 56 A N 1.390 123.986 122.820 -0.374 0.000 1.978 56 A HA -0.176 4.144 4.320 0.000 0.000 0.220 56 A C 1.695 178.986 177.584 -0.489 0.000 1.170 56 A CA 1.821 53.539 52.037 -0.530 0.000 0.636 56 A CB -0.945 17.359 19.000 -1.160 0.000 0.810 56 A HN 1.073 nan 8.150 nan 0.000 0.448 57 H N -2.365 116.521 119.070 -0.306 0.000 2.556 57 H HA 0.056 4.612 4.556 0.000 0.000 0.268 57 H C 1.206 176.570 175.328 0.060 0.000 0.996 57 H CA 0.985 56.998 56.048 -0.058 0.000 1.157 57 H CB -0.780 29.019 29.762 0.061 0.000 1.355 57 H HN 0.396 nan 8.280 nan 0.000 0.597 58 c N 0.914 119.340 118.600 -0.290 0.000 2.697 58 c HA 0.073 4.643 4.570 0.000 0.000 0.267 58 c C 0.825 175.001 174.090 0.143 0.000 1.278 58 c CA -0.639 55.689 56.329 -0.002 0.000 1.708 58 c CB -2.233 40.191 42.510 -0.143 0.000 1.860 58 c HN 0.573 nan 8.230 nan 0.000 0.589 59 Y N 3.375 123.669 120.300 -0.010 0.000 2.650 59 Y HA 0.233 4.783 4.550 0.000 0.000 0.331 59 Y C 0.407 176.306 175.900 -0.000 0.000 1.165 59 Y CA 0.938 59.043 58.100 0.009 0.000 1.473 59 Y CB -0.047 38.403 38.460 -0.018 0.000 1.224 59 Y HN 0.268 nan 8.280 nan 0.000 0.533 60 K N 3.840 123.755 120.400 -0.807 0.000 2.444 60 K HA 0.371 4.691 4.320 0.000 0.000 0.252 60 K C -0.789 175.287 176.600 -0.872 0.000 0.993 60 K CA -1.220 54.593 56.287 -0.790 0.000 0.847 60 K CB 2.025 34.115 32.500 -0.683 0.000 1.340 60 K HN 0.559 nan 8.250 nan 0.000 0.446 61 S N -0.506 114.870 115.700 -0.539 0.000 2.603 61 S HA 0.373 4.843 4.470 0.000 0.000 0.268 61 S C 0.781 175.231 174.600 -0.251 0.000 1.317 61 S CA 0.952 58.974 58.200 -0.297 0.000 1.012 61 S CB 0.281 63.384 63.200 -0.160 0.000 0.926 61 S HN 0.849 nan 8.310 nan 0.000 0.539 62 G N 2.584 111.284 108.800 -0.166 0.000 2.249 62 G HA2 -0.219 3.742 3.960 0.000 0.000 0.273 62 G HA3 -0.219 3.742 3.960 0.000 0.000 0.273 62 G C 0.027 174.844 174.900 -0.139 0.000 1.036 62 G CA 0.378 45.395 45.100 -0.138 0.000 0.824 62 G HN 0.756 nan 8.290 nan 0.000 0.504 63 I N 0.048 120.551 120.570 -0.112 0.000 2.588 63 I HA 0.232 4.402 4.170 0.000 0.000 0.283 63 I C 0.778 176.859 176.117 -0.060 0.000 1.119 63 I CA 0.103 61.376 61.300 -0.045 0.000 1.419 63 I CB 1.238 39.239 38.000 0.001 0.000 1.394 63 I HN 0.353 nan 8.210 nan 0.000 0.562 64 Q N 5.952 125.709 119.800 -0.073 0.000 2.322 64 Q HA 0.470 4.811 4.340 0.000 0.000 0.265 64 Q C -1.547 174.387 176.000 -0.111 0.000 0.985 64 Q CA -0.731 55.020 55.803 -0.087 0.000 0.849 64 Q CB 1.962 30.632 28.738 -0.113 0.000 1.274 64 Q HN 0.503 nan 8.270 nan 0.000 0.449 65 V N 4.639 124.509 119.914 -0.073 0.000 2.509 65 V HA 0.420 4.541 4.120 0.000 0.000 0.284 65 V C -0.109 175.949 176.094 -0.061 0.000 1.047 65 V CA -0.412 61.846 62.300 -0.071 0.000 0.952 65 V CB 1.295 33.099 31.823 -0.031 0.000 0.988 65 V HN 0.770 nan 8.190 nan 0.000 0.469 66 R N 4.814 125.255 120.500 -0.097 0.000 2.343 66 R HA 0.663 5.003 4.340 0.000 0.000 0.320 66 R C -1.375 174.967 176.300 0.070 0.000 0.956 66 R CA -0.661 55.414 56.100 -0.041 0.000 0.836 66 R CB 1.298 31.419 30.300 -0.298 0.000 1.151 66 R HN 0.435 nan 8.270 nan 0.000 0.450 70 E N 0.152 120.462 120.200 0.183 0.000 2.349 70 E HA 0.416 4.766 4.350 0.000 0.000 0.262 70 E C 0.113 176.876 176.600 0.271 0.000 1.088 70 E CA -0.270 56.256 56.400 0.209 0.000 0.899 70 E CB 2.493 32.297 29.700 0.172 0.000 1.044 70 E HN 0.190 nan 8.360 nan 0.000 0.420 71 D N 0.041 120.584 120.400 0.239 0.000 3.093 71 D HA -0.066 4.574 4.640 0.000 0.000 0.206 71 D C -0.123 176.380 176.300 0.338 0.000 1.512 71 D CA -0.092 54.072 54.000 0.274 0.000 1.420 71 D CB 0.157 41.038 40.800 0.135 0.000 1.166 71 D HN 0.219 nan 8.370 nan 0.000 0.285 72 N N 1.270 120.074 118.700 0.174 0.000 2.399 72 N HA 0.073 4.813 4.740 0.000 0.000 0.259 72 N C 1.100 176.605 175.510 -0.007 0.000 1.160 72 N CA -0.053 53.059 53.050 0.103 0.000 0.946 72 N CB 0.265 38.793 38.487 0.069 0.000 1.156 72 N HN 0.438 nan 8.380 nan 0.000 0.489 73 I N -0.189 120.281 120.570 -0.167 0.000 3.334 73 I HA 0.079 4.249 4.170 0.000 0.000 0.282 73 I C 0.175 176.187 176.117 -0.175 0.000 1.313 73 I CA 0.552 61.647 61.300 -0.342 0.000 1.396 73 I CB -0.085 37.451 38.000 -0.773 0.000 1.054 73 I HN 0.223 nan 8.210 nan 0.000 0.495 74 N N 0.767 119.420 118.700 -0.078 0.000 2.166 74 N HA 0.199 4.939 4.740 0.000 0.000 0.213 74 N C 0.130 175.644 175.510 0.007 0.000 1.222 74 N CA 0.328 53.360 53.050 -0.031 0.000 0.900 74 N CB 2.116 40.594 38.487 -0.014 0.000 1.055 74 N HN 0.381 nan 8.380 nan 0.000 0.515 75 V N -0.821 119.104 119.914 0.020 0.000 3.040 75 V HA 0.543 4.664 4.120 0.000 0.000 0.312 75 V C -0.649 175.476 176.094 0.051 0.000 1.115 75 V CA -0.652 61.669 62.300 0.034 0.000 0.998 75 V CB 2.463 34.302 31.823 0.028 0.000 1.042 75 V HN -0.243 nan 8.190 nan 0.000 0.433 76 V N 4.815 124.755 119.914 0.044 0.000 2.267 76 V HA 0.350 4.470 4.120 0.000 0.000 0.254 76 V C 1.067 177.168 176.094 0.011 0.000 1.144 76 V CA 0.067 62.388 62.300 0.034 0.000 0.992 76 V CB -0.119 31.707 31.823 0.006 0.000 1.199 76 V HN 1.040 nan 8.190 nan 0.000 0.493 77 E N 3.227 123.441 120.200 0.024 0.000 2.502 77 E HA 0.178 4.528 4.350 0.000 0.000 0.194 77 E C 1.738 178.341 176.600 0.005 0.000 1.062 77 E CA 0.630 57.041 56.400 0.019 0.000 0.867 77 E CB 0.378 30.099 29.700 0.036 0.000 0.888 77 E HN 0.957 nan 8.360 nan 0.000 0.510 78 G N 1.637 110.430 108.800 -0.013 0.000 2.201 78 G HA2 -0.257 3.704 3.960 0.000 0.000 0.212 78 G HA3 -0.257 3.704 3.960 0.000 0.000 0.212 78 G C 0.709 175.592 174.900 -0.028 0.000 0.994 78 G CA 0.123 45.205 45.100 -0.030 0.000 0.644 78 G HN 0.287 nan 8.290 nan 0.000 0.508 79 N N 0.520 119.217 118.700 -0.006 0.000 2.236 79 N HA 0.309 5.049 4.740 0.000 0.000 0.196 79 N C 0.382 175.900 175.510 0.012 0.000 1.114 79 N CA -0.015 53.040 53.050 0.007 0.000 0.859 79 N CB 0.395 38.899 38.487 0.028 0.000 0.982 79 N HN 0.503 nan 8.380 nan 0.000 0.493 80 E N 1.010 121.205 120.200 -0.008 0.000 2.404 80 E HA 0.154 4.504 4.350 0.000 0.000 0.261 80 E C -0.406 176.159 176.600 -0.058 0.000 1.074 80 E CA 0.478 56.880 56.400 0.004 0.000 0.917 80 E CB 0.578 30.247 29.700 -0.052 0.000 0.965 80 E HN 0.110 nan 8.360 nan 0.000 0.433 81 Q N 1.593 121.422 119.800 0.048 0.000 2.295 81 Q HA 0.307 4.647 4.340 0.000 0.000 0.259 81 Q C -1.239 174.908 176.000 0.245 0.000 0.966 81 Q CA -0.108 55.723 55.803 0.046 0.000 0.763 81 Q CB 1.309 30.077 28.738 0.050 0.000 1.283 81 Q HN 0.498 nan 8.270 nan 0.000 0.445 82 F N 4.442 124.379 119.950 -0.021 0.000 2.334 82 F HA 0.509 5.036 4.527 0.000 0.000 0.367 82 F C 0.047 175.829 175.800 -0.031 0.000 1.115 82 F CA -0.854 57.128 58.000 -0.030 0.000 1.116 82 F CB 0.782 39.762 39.000 -0.034 0.000 1.230 82 F HN 0.294 nan 8.300 nan 0.000 0.484 83 I N 2.517 123.166 120.570 0.132 0.000 2.447 83 I HA 0.210 4.380 4.170 0.000 0.000 0.287 83 I C -0.081 176.041 176.117 0.008 0.000 1.023 83 I CA -0.573 60.758 61.300 0.051 0.000 1.083 83 I CB 1.889 39.903 38.000 0.023 0.000 1.245 83 I HN 0.372 nan 8.210 nan 0.000 0.434 84 S N 3.762 119.460 115.700 -0.004 0.000 2.576 84 S HA 0.438 4.908 4.470 0.000 0.000 0.272 84 S C 0.340 174.908 174.600 -0.054 0.000 1.352 84 S CA -0.664 57.518 58.200 -0.031 0.000 1.021 84 S CB 1.057 64.242 63.200 -0.026 0.000 0.887 84 S HN 0.721 nan 8.310 nan 0.000 0.542 85 A N 1.450 124.232 122.820 -0.064 0.000 2.309 85 A HA 0.508 4.829 4.320 0.000 0.000 0.298 85 A C 1.182 178.715 177.584 -0.086 0.000 1.165 85 A CA -0.455 51.529 52.037 -0.089 0.000 0.821 85 A CB 0.362 19.318 19.000 -0.074 0.000 1.102 85 A HN 0.842 nan 8.150 nan 0.000 0.500 86 S N 1.771 117.400 115.700 -0.118 0.000 2.421 86 S HA 0.130 4.600 4.470 0.000 0.000 0.224 86 S C 0.626 175.182 174.600 -0.074 0.000 1.035 86 S CA 0.625 58.767 58.200 -0.095 0.000 0.953 86 S CB -0.110 63.020 63.200 -0.117 0.000 0.810 86 S HN 0.684 nan 8.310 nan 0.000 0.497 87 K N 0.411 120.750 120.400 -0.102 0.000 2.477 87 K HA 0.655 4.975 4.320 0.000 0.000 0.255 87 K C -1.553 175.046 176.600 -0.003 0.000 0.952 87 K CA -0.498 55.766 56.287 -0.038 0.000 0.826 87 K CB 2.287 34.756 32.500 -0.051 0.000 1.331 87 K HN -0.033 nan 8.250 nan 0.000 0.437 88 S N 1.793 117.554 115.700 0.102 0.000 2.756 88 S HA 0.443 4.913 4.470 0.000 0.000 0.303 88 S C -0.746 173.971 174.600 0.195 0.000 1.135 88 S CA -0.674 57.635 58.200 0.181 0.000 1.066 88 S CB 0.323 63.706 63.200 0.305 0.000 1.008 88 S HN 0.388 nan 8.310 nan 0.000 0.482 89 I N 3.132 123.825 120.570 0.204 0.000 2.330 89 I HA 0.335 4.505 4.170 0.000 0.000 0.286 89 I C -0.143 176.117 176.117 0.239 0.000 1.025 89 I CA -0.685 60.732 61.300 0.196 0.000 1.197 89 I CB 1.226 39.347 38.000 0.202 0.000 1.358 89 I HN 0.237 nan 8.210 nan 0.000 0.467 90 V N 5.545 125.542 119.914 0.138 0.000 2.649 90 V HA 0.053 4.173 4.120 0.000 0.000 0.292 90 V C 0.675 176.882 176.094 0.188 0.000 1.055 90 V CA -0.459 61.907 62.300 0.110 0.000 1.023 90 V CB 0.886 32.682 31.823 -0.045 0.000 0.992 90 V HN 0.605 nan 8.190 nan 0.000 0.480 91 H N 7.755 126.848 119.070 0.038 0.000 3.070 91 H HA 0.051 4.608 4.556 0.000 0.000 0.313 91 H C -1.588 173.726 175.328 -0.024 0.000 0.997 91 H CA -1.398 54.557 56.048 -0.155 0.000 1.438 91 H CB 1.541 31.014 29.762 -0.481 0.000 1.455 91 H HN 0.396 nan 8.280 nan 0.000 0.575 92 P HA -0.119 nan 4.420 nan 0.000 0.218 92 P C 0.492 177.876 177.300 0.140 0.000 1.146 92 P CA 1.235 64.331 63.100 -0.007 0.000 0.820 92 P CB 0.361 32.017 31.700 -0.073 0.000 0.778 93 S N -2.536 113.409 115.700 0.408 0.000 2.601 93 S HA 0.119 4.589 4.470 0.000 0.000 0.244 93 S C 0.071 174.763 174.600 0.152 0.000 1.001 93 S CA -0.650 57.688 58.200 0.230 0.000 0.984 93 S CB -0.885 62.417 63.200 0.170 0.000 0.842 93 S HN 0.185 nan 8.310 nan 0.000 0.474 94 Y N 3.282 123.635 120.300 0.087 0.000 2.620 94 Y HA 0.141 4.691 4.550 0.000 0.000 0.330 94 Y C 0.198 176.091 175.900 -0.010 0.000 1.186 94 Y CA 0.169 58.268 58.100 -0.002 0.000 1.467 94 Y CB 0.317 38.785 38.460 0.013 0.000 1.262 94 Y HN 0.092 nan 8.280 nan 0.000 0.550 95 N N 4.067 122.375 118.700 -0.654 0.000 2.511 95 N HA 0.038 4.778 4.740 0.000 0.000 0.249 95 N C 0.518 175.500 175.510 -0.880 0.000 0.971 95 N CA 0.300 52.987 53.050 -0.606 0.000 0.938 95 N CB 1.335 39.642 38.487 -0.300 0.000 1.131 95 N HN 0.873 nan 8.380 nan 0.000 0.505 96 S N 3.443 118.628 115.700 -0.860 0.000 2.402 96 S HA -0.155 4.315 4.470 0.000 0.000 0.233 96 S C 1.232 175.658 174.600 -0.291 0.000 1.030 96 S CA 0.925 58.819 58.200 -0.510 0.000 1.003 96 S CB 0.001 63.067 63.200 -0.223 0.000 0.813 96 S HN 0.539 nan 8.310 nan 0.000 0.477 97 N N 1.721 120.258 118.700 -0.272 0.000 2.176 97 N HA -0.022 4.718 4.740 0.000 0.000 0.187 97 N C 2.150 177.507 175.510 -0.254 0.000 1.043 97 N CA 2.115 55.036 53.050 -0.214 0.000 0.851 97 N CB -1.196 37.193 38.487 -0.164 0.000 1.018 97 N HN 0.777 nan 8.380 nan 0.000 0.436 98 T N -0.496 113.913 114.554 -0.242 0.000 3.085 98 T HA 0.151 4.502 4.350 0.000 0.000 0.263 98 T C 1.167 175.712 174.700 -0.258 0.000 1.127 98 T CA 0.220 62.183 62.100 -0.228 0.000 1.103 98 T CB -0.212 68.566 68.868 -0.151 0.000 0.921 98 T HN 0.298 nan 8.240 nan 0.000 0.510 99 L N -0.347 120.723 121.223 -0.254 0.000 4.759 99 L HA -0.190 4.150 4.340 0.000 0.000 0.419 99 L C 0.451 177.339 176.870 0.029 0.000 1.093 99 L CA 0.380 55.146 54.840 -0.123 0.000 1.037 99 L CB -2.675 39.199 42.059 -0.307 0.000 2.095 99 L HN 0.560 nan 8.230 nan 0.000 0.739 100 N N 1.597 120.270 118.700 -0.045 0.000 2.513 100 N HA 0.055 4.795 4.740 0.000 0.000 0.268 100 N C 0.502 176.040 175.510 0.047 0.000 1.180 100 N CA 0.224 53.283 53.050 0.016 0.000 0.948 100 N CB 0.315 38.786 38.487 -0.027 0.000 1.083 100 N HN 0.288 nan 8.380 nan 0.000 0.455 101 N N 1.743 120.461 118.700 0.029 0.000 2.783 101 N HA -0.193 4.547 4.740 0.000 0.000 0.247 101 N C -1.258 174.205 175.510 -0.077 0.000 1.089 101 N CA 0.596 53.564 53.050 -0.137 0.000 0.690 101 N CB -1.242 36.987 38.487 -0.430 0.000 0.991 101 N HN 0.687 nan 8.380 nan 0.000 0.552 102 D N 1.233 121.653 120.400 0.034 0.000 2.545 102 D HA 0.380 5.020 4.640 0.000 0.000 0.227 102 D C 0.003 176.208 176.300 -0.158 0.000 1.150 102 D CA 0.158 54.163 54.000 0.008 0.000 1.046 102 D CB -0.197 40.720 40.800 0.195 0.000 1.098 102 D HN 0.487 nan 8.370 nan 0.000 0.502 103 I N 2.281 122.706 120.570 -0.242 0.000 2.692 103 I HA 0.435 4.606 4.170 0.000 0.000 0.293 103 I C -1.698 174.398 176.117 -0.034 0.000 1.200 103 I CA -0.896 60.285 61.300 -0.198 0.000 1.036 103 I CB 1.609 39.350 38.000 -0.431 0.000 1.258 103 I HN 0.158 nan 8.210 nan 0.000 0.421 104 M N 7.643 127.287 119.600 0.074 0.000 2.470 104 M HA 0.568 5.048 4.480 0.000 0.000 0.285 104 M C -2.242 174.194 176.300 0.228 0.000 1.213 104 M CA -0.552 54.851 55.300 0.172 0.000 0.901 104 M CB 2.294 34.941 32.600 0.079 0.000 1.718 104 M HN 0.480 nan 8.290 nan 0.000 0.469 105 L N 4.830 126.224 121.223 0.285 0.000 2.346 105 L HA 0.673 5.014 4.340 0.000 0.000 0.276 105 L C -1.109 175.943 176.870 0.303 0.000 1.006 105 L CA -0.664 54.358 54.840 0.303 0.000 0.817 105 L CB 2.099 44.330 42.059 0.286 0.000 1.272 105 L HN 0.642 nan 8.230 nan 0.000 0.421 106 I N 2.712 123.439 120.570 0.262 0.000 2.447 106 I HA 0.322 4.492 4.170 0.000 0.000 0.287 106 I C -0.376 175.642 176.117 -0.166 0.000 1.023 106 I CA -0.639 60.700 61.300 0.065 0.000 1.083 106 I CB 2.117 40.138 38.000 0.035 0.000 1.245 106 I HN 0.547 nan 8.210 nan 0.000 0.434 107 K N 7.311 127.409 120.400 -0.502 0.000 2.227 107 K HA 0.492 4.812 4.320 0.000 0.000 0.280 107 K C -0.593 175.730 176.600 -0.462 0.000 1.041 107 K CA -0.558 55.159 56.287 -0.951 0.000 0.905 107 K CB 0.885 32.634 32.500 -1.251 0.000 1.068 107 K HN 0.566 nan 8.250 nan 0.000 0.470 108 L N 4.850 125.837 121.223 -0.394 0.000 2.483 108 L HA -0.000 4.340 4.340 0.000 0.000 0.276 108 L C 1.620 178.375 176.870 -0.191 0.000 1.213 108 L CA 0.085 54.795 54.840 -0.215 0.000 0.843 108 L CB 0.423 42.396 42.059 -0.144 0.000 1.107 108 L HN 0.777 nan 8.230 nan 0.000 0.487 109 K N 0.900 121.229 120.400 -0.120 0.000 2.032 109 K HA -0.119 4.201 4.320 0.000 0.000 0.209 109 K C 0.585 177.139 176.600 -0.077 0.000 1.048 109 K CA 1.583 57.816 56.287 -0.089 0.000 0.927 109 K CB 0.038 32.505 32.500 -0.055 0.000 0.712 109 K HN 0.805 nan 8.250 nan 0.000 0.441 110 S N -1.137 114.525 115.700 -0.064 0.000 2.595 110 S HA 0.651 5.122 4.470 0.000 0.000 0.281 110 S C -0.765 173.812 174.600 -0.038 0.000 1.117 110 S CA -1.149 57.025 58.200 -0.044 0.000 0.873 110 S CB 2.097 65.282 63.200 -0.025 0.000 1.108 110 S HN 0.172 nan 8.310 nan 0.000 0.477 111 A N 1.149 123.956 122.820 -0.022 0.000 2.445 111 A HA 0.685 5.006 4.320 0.000 0.000 0.242 111 A C 0.715 178.302 177.584 0.006 0.000 1.075 111 A CA -0.069 51.965 52.037 -0.005 0.000 0.777 111 A CB -0.510 18.497 19.000 0.012 0.000 1.013 111 A HN 1.657 nan 8.150 nan 0.000 0.493 112 A N 1.880 124.711 122.820 0.019 0.000 2.371 112 A HA 0.536 4.856 4.320 0.000 0.000 0.257 112 A C 0.813 178.414 177.584 0.028 0.000 1.089 112 A CA 0.274 52.327 52.037 0.027 0.000 0.794 112 A CB -0.045 18.980 19.000 0.042 0.000 1.029 112 A HN 1.922 nan 8.150 nan 0.000 0.488 113 S N 2.051 117.765 115.700 0.024 0.000 2.448 113 S HA 0.476 4.946 4.470 0.000 0.000 0.279 113 S C -0.544 174.074 174.600 0.030 0.000 1.195 113 S CA -0.438 57.775 58.200 0.023 0.000 1.051 113 S CB 0.062 63.270 63.200 0.013 0.000 0.948 113 S HN 0.493 nan 8.310 nan 0.000 0.493 114 L N 4.692 125.935 121.223 0.034 0.000 2.272 114 L HA 0.533 4.874 4.340 0.000 0.000 0.289 114 L C 0.275 177.167 176.870 0.036 0.000 1.032 114 L CA 0.223 55.088 54.840 0.042 0.000 0.810 114 L CB 0.864 42.950 42.059 0.046 0.000 1.205 114 L HN 1.071 nan 8.230 nan 0.000 0.422 115 N N 0.039 118.761 118.700 0.038 0.000 3.591 115 N HA 0.369 5.109 4.740 0.000 0.000 0.324 115 N C 0.542 176.074 175.510 0.037 0.000 1.506 115 N CA -0.017 53.052 53.050 0.032 0.000 0.648 115 N CB 0.207 38.709 38.487 0.025 0.000 2.967 115 N HN 0.207 nan 8.380 nan 0.000 0.563 116 S N -1.700 114.019 115.700 0.032 0.000 2.456 116 S HA 0.201 4.671 4.470 0.000 0.000 0.224 116 S C 1.368 175.988 174.600 0.033 0.000 1.035 116 S CA -0.102 58.118 58.200 0.033 0.000 0.940 116 S CB -0.123 63.092 63.200 0.026 0.000 0.799 116 S HN 0.317 nan 8.310 nan 0.000 0.508 117 R N 1.053 121.571 120.500 0.030 0.000 2.276 117 R HA 0.356 4.697 4.340 0.000 0.000 0.196 117 R C -0.249 176.072 176.300 0.036 0.000 0.961 117 R CA 0.214 56.331 56.100 0.028 0.000 1.024 117 R CB -0.322 29.994 30.300 0.027 0.000 0.940 117 R HN 0.381 nan 8.270 nan 0.000 0.480 118 V N 0.958 120.899 119.914 0.045 0.000 2.398 118 V HA 0.657 4.778 4.120 0.000 0.000 0.282 118 V C -0.451 175.687 176.094 0.073 0.000 1.014 118 V CA -0.905 61.431 62.300 0.059 0.000 0.838 118 V CB 1.347 33.205 31.823 0.058 0.000 1.018 118 V HN 0.205 nan 8.190 nan 0.000 0.432 119 A N 3.506 126.385 122.820 0.099 0.000 2.566 119 A HA 1.005 5.325 4.320 0.000 0.000 0.292 119 A C -0.143 177.541 177.584 0.167 0.000 1.112 119 A CA -0.247 51.862 52.037 0.119 0.000 0.707 119 A CB 2.183 21.254 19.000 0.117 0.000 1.302 119 A HN 0.942 nan 8.150 nan 0.000 0.409 120 S N -0.396 115.383 115.700 0.132 0.000 2.747 120 S HA 0.809 5.280 4.470 0.000 0.000 0.300 120 S C -0.599 174.037 174.600 0.059 0.000 1.121 120 S CA -0.449 57.825 58.200 0.123 0.000 0.995 120 S CB 1.281 64.532 63.200 0.086 0.000 1.113 120 S HN 1.396 nan 8.310 nan 0.000 0.547 121 I N 1.093 121.636 120.570 -0.046 0.000 2.465 121 I HA 0.487 4.657 4.170 0.000 0.000 0.291 121 I C -0.353 175.688 176.117 -0.127 0.000 1.014 121 I CA -0.172 60.989 61.300 -0.233 0.000 1.093 121 I CB 1.923 39.535 38.000 -0.647 0.000 1.267 121 I HN 0.774 nan 8.210 nan 0.000 0.431 122 S N 6.850 122.487 115.700 -0.106 0.000 2.564 122 S HA 0.428 4.898 4.470 0.000 0.000 0.278 122 S C -0.003 174.564 174.600 -0.056 0.000 1.333 122 S CA -0.507 57.658 58.200 -0.058 0.000 1.048 122 S CB 0.349 63.522 63.200 -0.044 0.000 0.900 122 S HN 0.485 nan 8.310 nan 0.000 0.505 123 L N 4.112 125.320 121.223 -0.026 0.000 2.417 123 L HA 0.294 4.634 4.340 0.000 0.000 0.268 123 L C -1.900 174.966 176.870 -0.007 0.000 1.158 123 L CA -1.885 52.952 54.840 -0.004 0.000 0.819 123 L CB 0.141 42.206 42.059 0.011 0.000 1.112 123 L HN 0.378 nan 8.230 nan 0.000 0.458 124 P HA 0.133 nan 4.420 nan 0.000 0.271 124 P C -0.547 176.751 177.300 -0.003 0.000 1.218 124 P CA -0.316 62.780 63.100 -0.008 0.000 0.780 124 P CB 0.691 32.387 31.700 -0.006 0.000 0.901 128 c N 2.163 120.733 118.600 -0.051 0.000 2.652 128 c HA 0.784 5.354 4.570 0.000 0.000 0.412 128 c C 1.477 175.502 174.090 -0.108 0.000 1.294 128 c CA 0.153 56.432 56.329 -0.082 0.000 2.127 128 c CB -0.376 42.087 42.510 -0.078 0.000 2.691 128 c HN 1.101 nan 8.230 nan 0.000 0.615 129 A N 3.229 125.950 122.820 -0.164 0.000 2.388 129 A HA 0.532 4.853 4.320 0.000 0.000 0.257 129 A C 0.637 178.111 177.584 -0.184 0.000 1.095 129 A CA -0.095 51.836 52.037 -0.178 0.000 0.791 129 A CB 0.193 19.059 19.000 -0.223 0.000 1.029 129 A HN 1.099 nan 8.150 nan 0.000 0.489 133 G N 0.668 109.434 108.800 -0.056 0.000 2.284 133 G HA2 -0.079 3.881 3.960 0.000 0.000 0.216 133 G HA3 -0.079 3.881 3.960 0.000 0.000 0.216 133 G C 0.549 175.416 174.900 -0.054 0.000 1.009 133 G CA 0.460 45.531 45.100 -0.049 0.000 0.625 133 G HN 1.792 nan 8.290 nan 0.000 0.501 134 T N 3.555 118.068 114.554 -0.069 0.000 2.831 134 T HA 0.376 4.727 4.350 0.000 0.000 0.291 134 T C 0.256 174.918 174.700 -0.063 0.000 0.981 134 T CA 0.435 62.493 62.100 -0.069 0.000 1.174 134 T CB 1.086 69.894 68.868 -0.100 0.000 0.929 134 T HN 0.316 nan 8.240 nan 0.000 0.532 135 Q N 1.893 121.669 119.800 -0.039 0.000 2.267 135 Q HA 0.330 4.670 4.340 0.000 0.000 0.255 135 Q C -0.405 175.586 176.000 -0.015 0.000 0.923 135 Q CA -0.161 55.629 55.803 -0.022 0.000 0.925 135 Q CB 1.099 29.841 28.738 0.006 0.000 1.195 135 Q HN 0.756 nan 8.270 nan 0.000 0.417 136 c N 1.974 120.567 118.600 -0.012 0.000 2.822 136 c HA 0.626 5.197 4.570 0.000 0.000 0.341 136 c C -0.467 173.639 174.090 0.026 0.000 1.301 136 c CA -0.833 55.493 56.329 -0.006 0.000 1.706 136 c CB 1.292 43.781 42.510 -0.035 0.000 2.178 136 c HN 0.727 nan 8.230 nan 0.000 0.481 137 L N 2.022 123.268 121.223 0.038 0.000 2.298 137 L HA 0.649 4.989 4.340 0.000 0.000 0.284 137 L C -0.787 176.101 176.870 0.030 0.000 1.013 137 L CA -0.012 54.860 54.840 0.053 0.000 0.824 137 L CB 0.392 42.500 42.059 0.081 0.000 1.221 137 L HN 0.536 nan 8.230 nan 0.000 0.418 138 I N 4.428 125.001 120.570 0.005 0.000 2.336 138 I HA 0.473 4.643 4.170 0.000 0.000 0.292 138 I C -0.036 176.050 176.117 -0.050 0.000 0.991 138 I CA -0.281 61.018 61.300 -0.003 0.000 1.227 138 I CB 1.527 39.533 38.000 0.010 0.000 1.366 138 I HN 0.724 nan 8.210 nan 0.000 0.466 139 S N 3.977 119.636 115.700 -0.067 0.000 2.634 139 S HA 1.017 5.487 4.470 0.000 0.000 0.296 139 S C -0.309 174.175 174.600 -0.193 0.000 1.104 139 S CA -0.802 57.282 58.200 -0.193 0.000 0.920 139 S CB 2.567 65.609 63.200 -0.262 0.000 1.111 139 S HN 1.051 nan 8.310 nan 0.000 0.493 140 G N -0.489 108.098 108.800 -0.356 0.000 2.347 140 G HA2 0.315 4.275 3.960 0.000 0.000 0.303 140 G HA3 0.315 4.275 3.960 0.000 0.000 0.303 140 G C -1.375 173.327 174.900 -0.329 0.000 1.481 140 G CA -0.952 43.978 45.100 -0.284 0.000 0.914 140 G HN 0.668 nan 8.290 nan 0.000 0.638 141 W N 1.516 122.767 121.300 -0.081 0.000 2.937 141 W HA 0.424 5.084 4.660 0.000 0.000 0.435 141 W C 1.038 177.569 176.519 0.020 0.000 0.912 141 W CA -0.256 57.006 57.345 -0.139 0.000 2.209 141 W CB 0.981 30.187 29.460 -0.423 0.000 1.144 141 W HN 0.838 nan 8.180 nan 0.000 0.762 142 G N 1.232 110.198 108.800 0.276 0.000 2.651 142 G HA2 -0.089 3.872 3.960 0.000 0.000 0.260 142 G HA3 -0.089 3.872 3.960 0.000 0.000 0.260 142 G C 0.077 175.105 174.900 0.213 0.000 1.216 142 G CA -0.436 44.867 45.100 0.337 0.000 0.913 142 G HN 0.033 nan 8.290 nan 0.000 0.535 143 N N -0.706 118.049 118.700 0.092 0.000 2.294 143 N HA -0.049 4.692 4.740 0.000 0.000 0.263 143 N C 1.543 176.979 175.510 -0.125 0.000 1.281 143 N CA 0.894 53.751 53.050 -0.323 0.000 0.846 143 N CB 0.819 39.132 38.487 -0.290 0.000 1.061 143 N HN 0.505 nan 8.380 nan 0.000 0.478 144 T N -0.387 114.079 114.554 -0.146 0.000 3.069 144 T HA 0.192 4.542 4.350 0.000 0.000 0.252 144 T C 0.086 174.751 174.700 -0.059 0.000 1.053 144 T CA 0.064 62.122 62.100 -0.069 0.000 0.964 144 T CB 0.115 68.954 68.868 -0.048 0.000 1.005 144 T HN 0.216 nan 8.240 nan 0.000 0.532 145 K N 1.288 121.638 120.400 -0.083 0.000 2.274 145 K HA 0.526 4.846 4.320 0.000 0.000 0.262 145 K C 0.608 177.186 176.600 -0.036 0.000 0.961 145 K CA -0.455 55.799 56.287 -0.055 0.000 0.833 145 K CB 1.999 34.460 32.500 -0.065 0.000 1.102 145 K HN -0.044 nan 8.250 nan 0.000 0.436 146 S N 1.045 116.737 115.700 -0.014 0.000 2.359 146 S HA -0.055 4.415 4.470 0.000 0.000 0.224 146 S C 0.344 174.947 174.600 0.005 0.000 1.035 146 S CA 1.112 59.314 58.200 0.003 0.000 1.018 146 S CB 0.161 63.366 63.200 0.009 0.000 0.876 146 S HN 0.600 nan 8.310 nan 0.000 0.448 147 S N -0.599 115.100 115.700 -0.002 0.000 2.619 147 S HA 0.661 5.131 4.470 0.000 0.000 0.280 147 S C -0.126 174.469 174.600 -0.009 0.000 1.150 147 S CA -0.208 57.993 58.200 0.001 0.000 0.978 147 S CB 1.775 64.979 63.200 0.007 0.000 1.041 147 S HN 0.751 nan 8.310 nan 0.000 0.485 148 G N 1.660 110.453 108.800 -0.012 0.000 2.408 148 G HA2 0.194 4.155 3.960 0.000 0.000 0.682 148 G HA3 0.194 4.155 3.960 0.000 0.000 0.682 148 G C -1.160 173.710 174.900 -0.051 0.000 1.303 148 G CA -0.778 44.307 45.100 -0.024 0.000 0.966 148 G HN 0.790 nan 8.290 nan 0.000 0.560 149 T N -0.002 114.513 114.554 -0.065 0.000 2.928 149 T HA 0.747 5.097 4.350 0.000 0.000 0.296 149 T C -0.544 174.068 174.700 -0.147 0.000 1.000 149 T CA 0.157 62.179 62.100 -0.130 0.000 0.989 149 T CB 1.639 70.487 68.868 -0.033 0.000 1.005 149 T HN 1.631 nan 8.240 nan 0.000 0.442 150 S N 2.405 117.928 115.700 -0.294 0.000 2.550 150 S HA 0.416 4.886 4.470 0.000 0.000 0.274 150 S C -1.938 172.469 174.600 -0.321 0.000 1.110 150 S CA -0.639 57.440 58.200 -0.202 0.000 1.013 150 S CB 0.283 63.430 63.200 -0.089 0.000 1.152 150 S HN 0.545 nan 8.310 nan 0.000 0.450 151 Y N 4.755 125.087 120.300 0.053 0.000 2.367 151 Y HA 0.467 5.017 4.550 0.000 0.000 0.342 151 Y C -1.636 174.304 175.900 0.067 0.000 0.979 151 Y CA -1.618 56.523 58.100 0.070 0.000 1.161 151 Y CB 0.748 39.253 38.460 0.075 0.000 1.155 151 Y HN 0.477 nan 8.280 nan 0.000 0.503 152 P HA 0.169 nan 4.420 nan 0.000 0.277 152 P C -0.238 177.178 177.300 0.193 0.000 1.271 152 P CA -0.183 63.009 63.100 0.154 0.000 0.795 152 P CB 1.598 33.374 31.700 0.128 0.000 1.101 153 D N -1.157 119.338 120.400 0.158 0.000 2.369 153 D HA 0.019 4.659 4.640 0.000 0.000 0.231 153 D C 0.618 177.057 176.300 0.230 0.000 0.967 153 D CA 0.788 54.868 54.000 0.133 0.000 0.905 153 D CB -0.184 40.666 40.800 0.083 0.000 1.044 153 D HN 0.241 nan 8.370 nan 0.000 0.487 154 V N -0.144 119.907 119.914 0.229 0.000 2.997 154 V HA 0.375 4.495 4.120 0.000 0.000 0.311 154 V C 0.228 176.399 176.094 0.127 0.000 1.066 154 V CA -1.205 61.240 62.300 0.243 0.000 1.039 154 V CB 1.287 33.172 31.823 0.102 0.000 1.081 154 V HN -0.107 nan 8.190 nan 0.000 0.467 155 L N 3.272 124.442 121.223 -0.089 0.000 2.462 155 L HA 0.362 4.702 4.340 0.000 0.000 0.272 155 L C 0.276 176.898 176.870 -0.414 0.000 1.166 155 L CA 0.497 54.949 54.840 -0.646 0.000 0.880 155 L CB -0.167 41.551 42.059 -0.568 0.000 1.142 155 L HN 0.730 nan 8.230 nan 0.000 0.473 156 K N 4.141 124.276 120.400 -0.441 0.000 2.123 156 K HA 0.491 4.812 4.320 0.000 0.000 0.259 156 K C -0.728 175.616 176.600 -0.426 0.000 0.960 156 K CA -0.367 55.709 56.287 -0.352 0.000 0.872 156 K CB 1.442 33.809 32.500 -0.223 0.000 1.079 156 K HN 0.575 nan 8.250 nan 0.000 0.440 157 c N 1.642 119.885 118.600 -0.595 0.000 2.719 157 c HA 0.721 5.291 4.570 0.000 0.000 0.327 157 c C -0.755 173.012 174.090 -0.538 0.000 1.238 157 c CA -0.837 55.115 56.329 -0.629 0.000 1.727 157 c CB 1.272 43.279 42.510 -0.840 0.000 2.256 157 c HN 0.794 nan 8.230 nan 0.000 0.489 158 L N 2.091 123.211 121.223 -0.171 0.000 2.562 158 L HA 0.470 4.810 4.340 0.000 0.000 0.266 158 L C -1.135 175.834 176.870 0.165 0.000 0.949 158 L CA -0.157 54.740 54.840 0.095 0.000 0.879 158 L CB 1.028 43.134 42.059 0.080 0.000 1.278 158 L HN 0.663 nan 8.230 nan 0.000 0.404 159 K N 4.500 125.056 120.400 0.260 0.000 2.227 159 K HA 0.872 5.193 4.320 0.000 0.000 0.280 159 K C -0.819 175.920 176.600 0.231 0.000 1.041 159 K CA -0.405 55.999 56.287 0.195 0.000 0.905 159 K CB 1.713 34.318 32.500 0.174 0.000 1.068 159 K HN 0.679 nan 8.250 nan 0.000 0.470 160 A N 4.273 127.165 122.820 0.120 0.000 2.488 160 A HA 0.536 4.856 4.320 0.000 0.000 0.295 160 A C -2.838 174.672 177.584 -0.124 0.000 1.045 160 A CA -1.565 50.471 52.037 -0.001 0.000 0.703 160 A CB 1.373 20.378 19.000 0.008 0.000 1.271 160 A HN 0.393 nan 8.150 nan 0.000 0.400 161 P HA 0.469 nan 4.420 nan 0.000 0.281 161 P C -0.346 176.884 177.300 -0.116 0.000 1.249 161 P CA -0.324 62.685 63.100 -0.151 0.000 0.810 161 P CB 0.675 32.273 31.700 -0.170 0.000 1.008 162 I N 1.731 122.256 120.570 -0.076 0.000 2.588 162 I HA 0.056 4.226 4.170 0.000 0.000 0.283 162 I C 0.768 176.878 176.117 -0.013 0.000 1.119 162 I CA -0.038 61.246 61.300 -0.026 0.000 1.419 162 I CB 0.002 37.921 38.000 -0.134 0.000 1.394 162 I HN 0.093 nan 8.210 nan 0.000 0.562 163 L N 5.328 126.588 121.223 0.061 0.000 2.379 163 L HA 0.314 4.654 4.340 0.000 0.000 0.269 163 L C 0.632 177.534 176.870 0.053 0.000 1.084 163 L CA -0.579 54.284 54.840 0.039 0.000 0.802 163 L CB 1.476 43.560 42.059 0.040 0.000 1.175 163 L HN 0.669 nan 8.230 nan 0.000 0.448 164 S N -1.015 114.702 115.700 0.028 0.000 2.585 164 S HA -0.016 4.455 4.470 0.000 0.000 0.273 164 S C 0.567 175.196 174.600 0.049 0.000 1.339 164 S CA -0.363 57.853 58.200 0.026 0.000 1.028 164 S CB 1.228 64.435 63.200 0.013 0.000 0.906 164 S HN 0.779 nan 8.310 nan 0.000 0.528 165 D N 2.030 122.459 120.400 0.049 0.000 2.178 165 D HA -0.110 4.530 4.640 0.000 0.000 0.201 165 D C 1.724 178.058 176.300 0.056 0.000 0.980 165 D CA 1.608 55.647 54.000 0.065 0.000 0.842 165 D CB -0.161 40.672 40.800 0.056 0.000 0.948 165 D HN 0.531 nan 8.370 nan 0.000 0.472 166 S N -0.808 114.915 115.700 0.039 0.000 2.368 166 S HA -0.161 4.309 4.470 0.000 0.000 0.224 166 S C 2.123 176.741 174.600 0.030 0.000 1.029 166 S CA 1.138 59.357 58.200 0.032 0.000 0.988 166 S CB -0.354 62.858 63.200 0.021 0.000 0.838 166 S HN 0.501 nan 8.310 nan 0.000 0.462 167 S N 0.659 116.375 115.700 0.026 0.000 2.371 167 S HA -0.117 4.353 4.470 0.000 0.000 0.224 167 S C 2.115 176.730 174.600 0.025 0.000 1.029 167 S CA 0.950 59.160 58.200 0.017 0.000 0.978 167 S CB -1.148 62.058 63.200 0.011 0.000 0.833 167 S HN 0.574 nan 8.310 nan 0.000 0.466 168 c N 2.221 120.854 118.600 0.053 0.000 2.401 168 c HA -0.006 4.564 4.570 0.000 0.000 0.276 168 c C 2.653 176.809 174.090 0.111 0.000 1.233 168 c CA 1.376 57.759 56.329 0.090 0.000 1.753 168 c CB -1.306 41.272 42.510 0.113 0.000 2.029 168 c HN 0.660 nan 8.230 nan 0.000 0.478 169 K N 0.140 120.594 120.400 0.091 0.000 2.432 169 K HA 0.007 4.327 4.320 0.000 0.000 0.196 169 K C 2.117 178.759 176.600 0.069 0.000 1.038 169 K CA 1.033 57.381 56.287 0.101 0.000 0.986 169 K CB 0.012 32.561 32.500 0.082 0.000 0.782 169 K HN 0.461 nan 8.250 nan 0.000 0.485 170 S N 0.834 116.552 115.700 0.031 0.000 2.388 170 S HA -0.028 4.442 4.470 0.000 0.000 0.223 170 S C 2.102 176.670 174.600 -0.054 0.000 1.034 170 S CA 0.834 59.033 58.200 -0.002 0.000 0.963 170 S CB 0.025 63.219 63.200 -0.009 0.000 0.827 170 S HN 0.393 nan 8.310 nan 0.000 0.481 171 A N 0.576 123.336 122.820 -0.101 0.000 1.908 171 A HA -0.039 4.281 4.320 0.000 0.000 0.218 171 A C 0.392 177.676 177.584 -0.500 0.000 1.181 171 A CA 1.191 53.033 52.037 -0.324 0.000 0.627 171 A CB -0.458 18.305 19.000 -0.395 0.000 0.818 171 A HN 0.571 nan 8.150 nan 0.000 0.445 172 Y N -0.186 120.142 120.300 0.047 0.000 2.748 172 Y HA 0.335 4.885 4.550 0.000 0.000 0.359 172 Y C -2.623 173.335 175.900 0.097 0.000 1.030 172 Y CA -2.916 55.244 58.100 0.101 0.000 1.169 172 Y CB 0.701 39.273 38.460 0.186 0.000 1.127 172 Y HN 0.118 nan 8.280 nan 0.000 0.644 173 P HA 0.063 nan 4.420 nan 0.000 0.263 173 P C 1.011 178.384 177.300 0.122 0.000 1.195 173 P CA 1.166 64.335 63.100 0.115 0.000 0.762 173 P CB 0.857 32.597 31.700 0.068 0.000 0.799 174 G N 3.115 111.976 108.800 0.102 0.000 2.153 174 G HA2 -0.301 3.659 3.960 0.000 0.000 0.252 174 G HA3 -0.301 3.659 3.960 0.000 0.000 0.252 174 G C 0.585 175.535 174.900 0.083 0.000 0.994 174 G CA 0.332 45.478 45.100 0.077 0.000 0.698 174 G HN 0.575 nan 8.290 nan 0.000 0.521 175 Q N -1.351 118.531 119.800 0.136 0.000 2.171 175 Q HA 0.322 4.662 4.340 0.000 0.000 0.250 175 Q C 0.592 176.711 176.000 0.199 0.000 0.791 175 Q CA -0.339 55.548 55.803 0.140 0.000 0.950 175 Q CB 1.034 29.898 28.738 0.210 0.000 1.151 175 Q HN 0.459 nan 8.270 nan 0.000 0.480 176 I N 2.577 123.273 120.570 0.209 0.000 2.371 176 I HA 0.141 4.311 4.170 0.000 0.000 0.290 176 I C 0.956 177.152 176.117 0.133 0.000 1.028 176 I CA 0.250 61.667 61.300 0.196 0.000 1.345 176 I CB 0.786 38.891 38.000 0.175 0.000 1.407 176 I HN 0.108 nan 8.210 nan 0.000 0.501 177 T N 1.532 116.162 114.554 0.126 0.000 2.893 177 T HA 0.279 4.629 4.350 0.000 0.000 0.279 177 T C 1.244 175.998 174.700 0.090 0.000 0.991 177 T CA -0.126 62.027 62.100 0.088 0.000 0.950 177 T CB 1.043 69.953 68.868 0.070 0.000 1.223 177 T HN 0.555 nan 8.240 nan 0.000 0.585 178 S N 0.166 115.904 115.700 0.064 0.000 2.474 178 S HA -0.057 4.413 4.470 0.000 0.000 0.235 178 S C 1.200 175.848 174.600 0.081 0.000 0.997 178 S CA 0.261 58.496 58.200 0.058 0.000 0.949 178 S CB -0.600 62.614 63.200 0.023 0.000 0.766 178 S HN 0.713 nan 8.310 nan 0.000 0.517 179 N N 0.881 119.640 118.700 0.099 0.000 2.268 179 N HA 0.324 5.064 4.740 0.000 0.000 0.204 179 N C -0.393 175.242 175.510 0.208 0.000 1.124 179 N CA 0.290 53.432 53.050 0.154 0.000 0.838 179 N CB 0.197 38.787 38.487 0.172 0.000 0.994 179 N HN 0.518 nan 8.380 nan 0.000 0.489 180 M N 0.450 120.159 119.600 0.182 0.000 2.535 180 M HA 0.430 4.911 4.480 0.000 0.000 0.314 180 M C -1.011 175.418 176.300 0.215 0.000 1.153 180 M CA -1.046 54.348 55.300 0.157 0.000 0.924 180 M CB 2.310 34.982 32.600 0.120 0.000 1.710 180 M HN -0.063 nan 8.290 nan 0.000 0.451 181 F N -0.407 119.595 119.950 0.087 0.000 2.588 181 F HA 0.831 5.358 4.527 0.000 0.000 0.314 181 F C -1.374 174.490 175.800 0.107 0.000 1.069 181 F CA -1.116 56.932 58.000 0.081 0.000 0.931 181 F CB 0.957 39.996 39.000 0.065 0.000 1.260 181 F HN 0.467 nan 8.300 nan 0.000 0.465 182 c N 2.770 121.473 118.600 0.171 0.000 2.358 182 c HA 0.908 5.478 4.570 0.000 0.000 0.342 182 c C 0.029 174.260 174.090 0.236 0.000 1.234 182 c CA -0.105 56.296 56.329 0.120 0.000 1.969 182 c CB 0.282 42.855 42.510 0.104 0.000 2.346 182 c HN 1.026 nan 8.230 nan 0.000 0.525 183 A N 3.060 126.007 122.820 0.211 0.000 2.476 183 A HA 0.651 4.971 4.320 0.000 0.000 0.280 183 A C -1.525 176.093 177.584 0.057 0.000 1.081 183 A CA -0.373 51.729 52.037 0.108 0.000 0.753 183 A CB 0.384 19.370 19.000 -0.023 0.000 1.248 183 A HN 0.785 nan 8.150 nan 0.000 0.424 184 Y N 3.514 123.842 120.300 0.047 0.000 2.367 184 Y HA 0.260 4.810 4.550 0.000 0.000 0.342 184 Y C 1.270 177.183 175.900 0.022 0.000 0.979 184 Y CA -0.898 57.220 58.100 0.031 0.000 1.161 184 Y CB 1.074 39.550 38.460 0.027 0.000 1.155 184 Y HN 0.567 nan 8.280 nan 0.000 0.503 185 L N 2.012 123.301 121.223 0.111 0.000 2.189 185 L HA -0.230 4.111 4.340 0.000 0.000 0.214 185 L C 2.033 178.945 176.870 0.070 0.000 1.097 185 L CA 1.658 56.535 54.840 0.062 0.000 0.764 185 L CB -0.608 41.470 42.059 0.032 0.000 0.900 185 L HN 0.782 nan 8.230 nan 0.000 0.436 186 E N -0.351 119.913 120.200 0.106 0.000 2.153 186 E HA -0.028 4.322 4.350 0.000 0.000 0.194 186 E C 0.744 177.379 176.600 0.059 0.000 0.988 186 E CA 0.521 56.964 56.400 0.071 0.000 0.811 186 E CB 0.065 29.805 29.700 0.068 0.000 0.746 186 E HN 0.530 nan 8.360 nan 0.000 0.466 187 G N 1.408 110.263 108.800 0.093 0.000 3.396 187 G HA2 -0.278 3.682 3.960 0.000 0.000 0.682 187 G HA3 -0.278 3.682 3.960 0.000 0.000 0.682 187 G C -1.025 173.904 174.900 0.048 0.000 0.924 187 G CA 0.050 45.197 45.100 0.077 0.000 0.770 187 G HN 0.245 nan 8.290 nan 0.000 0.484 188 K N 0.778 121.201 120.400 0.038 0.000 6.691 188 K HA -0.047 4.273 4.320 0.000 0.000 0.741 188 K C -0.323 176.373 176.600 0.161 0.000 2.096 188 K CA 1.354 57.683 56.287 0.071 0.000 1.671 188 K CB -0.324 32.171 32.500 -0.008 0.000 1.891 188 K HN 0.952 nan 8.250 nan 0.000 0.314 189 D N -0.090 120.384 120.400 0.123 0.000 2.825 189 D HA 0.532 5.172 4.640 0.000 0.000 0.327 189 D C -1.076 175.297 176.300 0.121 0.000 1.277 189 D CA 0.141 54.223 54.000 0.136 0.000 0.950 189 D CB 1.602 42.467 40.800 0.109 0.000 1.438 189 D HN 0.356 nan 8.370 nan 0.000 0.526 190 S N -0.970 114.807 115.700 0.129 0.000 2.677 190 S HA 0.839 5.309 4.470 0.000 0.000 0.304 190 S C -0.571 174.080 174.600 0.085 0.000 1.108 190 S CA -0.581 57.686 58.200 0.111 0.000 0.944 190 S CB 1.608 64.902 63.200 0.157 0.000 1.127 190 S HN 0.672 nan 8.310 nan 0.000 0.511 191 c N -0.255 118.402 118.600 0.096 0.000 3.335 191 c HA 0.587 5.157 4.570 0.000 0.000 0.356 191 c C -1.234 172.944 174.090 0.147 0.000 1.570 191 c CA -0.474 55.913 56.329 0.097 0.000 1.271 191 c CB 1.059 43.613 42.510 0.073 0.000 1.873 191 c HN 1.045 nan 8.230 nan 0.000 0.439 192 Q N 0.864 120.765 119.800 0.169 0.000 2.436 192 Q HA 0.377 4.718 4.340 0.000 0.000 0.326 192 Q C 0.935 177.152 176.000 0.363 0.000 1.079 192 Q CA 2.080 58.029 55.803 0.244 0.000 1.049 192 Q CB -0.168 28.717 28.738 0.245 0.000 1.047 192 Q HN 1.435 nan 8.270 nan 0.000 0.386 193 G N 2.527 111.524 108.800 0.327 0.000 2.231 193 G HA2 -0.200 3.760 3.960 0.000 0.000 0.206 193 G HA3 -0.200 3.760 3.960 0.000 0.000 0.206 193 G C 0.509 175.639 174.900 0.383 0.000 0.996 193 G CA 0.076 45.411 45.100 0.392 0.000 0.645 193 G HN 0.612 nan 8.290 nan 0.000 0.498 194 D N 0.638 121.199 120.400 0.267 0.000 2.355 194 D HA 0.182 4.823 4.640 0.000 0.000 0.206 194 D C 1.389 177.791 176.300 0.171 0.000 1.010 194 D CA 0.601 54.730 54.000 0.215 0.000 0.875 194 D CB 0.232 41.129 40.800 0.161 0.000 0.966 194 D HN 0.302 nan 8.370 nan 0.000 0.512 195 S N -0.760 115.042 115.700 0.170 0.000 2.554 195 S HA 0.219 4.689 4.470 0.000 0.000 0.290 195 S C 1.509 176.128 174.600 0.032 0.000 1.309 195 S CA 1.074 59.361 58.200 0.146 0.000 1.047 195 S CB 0.841 64.208 63.200 0.278 0.000 0.828 195 S HN 0.505 nan 8.310 nan 0.000 0.509 196 G N 2.105 110.904 108.800 -0.003 0.000 2.363 196 G HA2 -0.225 3.735 3.960 0.000 0.000 0.238 196 G HA3 -0.225 3.735 3.960 0.000 0.000 0.238 196 G C 0.492 175.421 174.900 0.048 0.000 1.062 196 G CA 0.209 45.292 45.100 -0.028 0.000 0.629 196 G HN 1.191 nan 8.290 nan 0.000 0.514 197 G N 1.507 110.358 108.800 0.086 0.000 2.636 197 G HA2 0.543 4.504 3.960 0.000 0.000 0.246 197 G HA3 0.543 4.504 3.960 0.000 0.000 0.246 197 G C -1.737 173.243 174.900 0.135 0.000 1.216 197 G CA -0.028 45.139 45.100 0.112 0.000 0.854 197 G HN 0.411 nan 8.290 nan 0.000 0.572 198 P HA 0.271 nan 4.420 nan 0.000 0.274 198 P C -0.550 176.822 177.300 0.120 0.000 1.237 198 P CA -0.428 62.766 63.100 0.158 0.000 0.793 198 P CB 1.388 33.244 31.700 0.259 0.000 0.977 199 V N 2.407 122.378 119.914 0.095 0.000 2.340 199 V HA 0.146 4.266 4.120 0.000 0.000 0.277 199 V C 0.092 176.213 176.094 0.046 0.000 1.017 199 V CA -0.673 61.648 62.300 0.035 0.000 0.820 199 V CB 1.485 33.287 31.823 -0.035 0.000 1.028 199 V HN 0.221 nan 8.190 nan 0.000 0.436 200 V N 3.733 123.671 119.914 0.040 0.000 2.406 200 V HA 0.317 4.438 4.120 0.000 0.000 0.272 200 V C 0.091 176.181 176.094 -0.008 0.000 1.043 200 V CA -0.198 62.102 62.300 0.000 0.000 0.915 200 V CB 1.148 32.984 31.823 0.021 0.000 0.988 200 V HN 0.949 nan 8.190 nan 0.000 0.466 201 c N 3.306 121.885 118.600 -0.035 0.000 2.322 201 c HA 0.521 5.091 4.570 0.000 0.000 0.324 201 c C 0.962 175.029 174.090 -0.038 0.000 1.249 201 c CA -0.788 55.518 56.329 -0.039 0.000 1.453 201 c CB 0.064 42.531 42.510 -0.071 0.000 2.145 201 c HN 1.023 nan 8.230 nan 0.000 0.466 202 S N 1.530 117.217 115.700 -0.022 0.000 3.641 202 S HA -0.114 4.357 4.470 0.000 0.000 0.346 202 S C 1.233 175.819 174.600 -0.024 0.000 1.074 202 S CA 1.676 59.865 58.200 -0.020 0.000 1.026 202 S CB -1.512 61.672 63.200 -0.027 0.000 0.908 202 S HN 2.298 nan 8.310 nan 0.000 0.479 203 G N -1.166 107.618 108.800 -0.026 0.000 2.234 203 G HA2 -0.280 3.681 3.960 0.000 0.000 0.235 203 G HA3 -0.280 3.681 3.960 0.000 0.000 0.235 203 G C 0.008 174.859 174.900 -0.082 0.000 0.997 203 G CA 0.626 45.702 45.100 -0.040 0.000 0.623 203 G HN 0.651 nan 8.290 nan 0.000 0.514 210 Q N 2.496 122.320 119.800 0.040 0.000 2.396 210 Q HA 0.483 4.824 4.340 0.000 0.000 0.220 210 Q C 0.598 176.758 176.000 0.268 0.000 0.900 210 Q CA 0.822 56.666 55.803 0.068 0.000 0.925 210 Q CB 1.760 30.451 28.738 -0.078 0.000 1.065 210 Q HN 0.772 nan 8.270 nan 0.000 0.535 211 G N 0.265 109.248 108.800 0.304 0.000 2.680 211 G HA2 0.681 4.641 3.960 0.000 0.000 0.290 211 G HA3 0.681 4.641 3.960 0.000 0.000 0.290 211 G C -1.257 173.785 174.900 0.238 0.000 1.355 211 G CA -0.605 44.739 45.100 0.406 0.000 0.903 211 G HN 0.013 nan 8.290 nan 0.000 0.474 212 I N 0.844 121.548 120.570 0.224 0.000 2.418 212 I HA 0.228 4.398 4.170 0.000 0.000 0.287 212 I C 0.030 176.286 176.117 0.232 0.000 1.008 212 I CA -1.039 60.370 61.300 0.182 0.000 1.104 212 I CB 2.221 40.278 38.000 0.095 0.000 1.264 212 I HN 0.114 nan 8.210 nan 0.000 0.438 213 V N 5.095 125.174 119.914 0.274 0.000 2.555 213 V HA -0.096 4.025 4.120 0.000 0.000 0.299 213 V C 0.969 177.070 176.094 0.012 0.000 1.012 213 V CA 0.932 63.316 62.300 0.141 0.000 1.180 213 V CB 0.422 32.359 31.823 0.191 0.000 0.887 213 V HN 1.004 nan 8.190 nan 0.000 0.476 214 S N 5.064 120.652 115.700 -0.188 0.000 3.313 214 S HA 0.326 4.796 4.470 0.000 0.000 0.247 214 S C -0.053 174.619 174.600 0.119 0.000 1.058 214 S CA 0.170 58.433 58.200 0.105 0.000 0.794 214 S CB 0.614 63.878 63.200 0.106 0.000 0.842 214 S HN 0.927 nan 8.310 nan 0.000 0.526 215 W N -0.118 121.004 121.300 -0.296 0.000 2.926 215 W HA 0.567 5.227 4.660 0.000 0.000 0.361 215 W C -0.752 175.583 176.519 -0.307 0.000 1.195 215 W CA -0.414 56.763 57.345 -0.279 0.000 1.177 215 W CB 0.257 29.550 29.460 -0.279 0.000 1.453 215 W HN 0.585 nan 8.180 nan 0.000 0.571 216 G N 0.366 109.194 108.800 0.047 0.000 2.368 216 G HA2 0.435 4.396 3.960 0.000 0.000 0.293 216 G HA3 0.435 4.396 3.960 0.000 0.000 0.293 216 G C -2.005 173.032 174.900 0.228 0.000 1.467 216 G CA -0.075 44.986 45.100 -0.064 0.000 0.804 216 G HN 0.744 nan 8.290 nan 0.000 0.535 220 c N 0.833 119.470 118.600 0.062 0.000 3.465 220 c HA 0.819 5.389 4.570 0.000 0.000 0.193 220 c C -0.247 173.875 174.090 0.054 0.000 1.515 220 c CA -0.496 55.867 56.329 0.058 0.000 1.340 220 c CB -1.185 41.355 42.510 0.051 0.000 1.928 220 c HN 0.679 nan 8.230 nan 0.000 0.510 221 Q N 0.029 119.860 119.800 0.052 0.000 2.985 221 Q HA 0.079 4.419 4.340 0.000 0.000 0.218 221 Q C -1.456 174.563 176.000 0.032 0.000 1.013 221 Q CA -0.624 55.202 55.803 0.039 0.000 0.946 221 Q CB 0.710 29.471 28.738 0.037 0.000 2.194 221 Q HN 0.470 nan 8.270 nan 0.000 0.539 222 K N 2.002 122.414 120.400 0.021 0.000 2.451 222 K HA 0.066 4.386 4.320 0.000 0.000 0.280 222 K C 0.262 176.856 176.600 -0.011 0.000 1.020 222 K CA 0.205 56.500 56.287 0.013 0.000 1.008 222 K CB 0.137 32.642 32.500 0.008 0.000 0.917 222 K HN 0.617 nan 8.250 nan 0.000 0.478 223 N N 1.444 120.133 118.700 -0.018 0.000 2.863 223 N HA -0.184 4.556 4.740 0.000 0.000 0.245 223 N C -1.079 174.352 175.510 -0.132 0.000 1.001 223 N CA 1.361 54.373 53.050 -0.063 0.000 0.901 223 N CB -0.600 37.845 38.487 -0.069 0.000 1.124 223 N HN 0.532 nan 8.380 nan 0.000 0.582 224 K N 0.433 120.783 120.400 -0.085 0.000 2.687 224 K HA 0.310 4.631 4.320 0.000 0.000 0.197 224 K C -2.463 174.159 176.600 0.037 0.000 1.049 224 K CA -1.210 55.008 56.287 -0.115 0.000 1.030 224 K CB 1.972 34.451 32.500 -0.035 0.000 1.261 224 K HN -0.006 nan 8.250 nan 0.000 0.565 225 P HA 0.021 nan 4.420 nan 0.000 0.274 225 P C 0.342 177.686 177.300 0.073 0.000 1.260 225 P CA -0.348 62.799 63.100 0.078 0.000 0.793 225 P CB 0.548 32.287 31.700 0.065 0.000 1.048 226 G N -0.722 108.099 108.800 0.036 0.000 2.527 226 G HA2 0.448 4.408 3.960 0.000 0.000 0.248 226 G HA3 0.448 4.408 3.960 0.000 0.000 0.248 226 G C -0.776 173.871 174.900 -0.420 0.000 1.231 226 G CA -0.389 44.597 45.100 -0.189 0.000 0.838 226 G HN 0.328 nan 8.290 nan 0.000 0.570 227 V N 1.451 120.793 119.914 -0.954 0.000 2.417 227 V HA 0.454 4.574 4.120 0.000 0.000 0.291 227 V C -1.032 174.306 176.094 -1.261 0.000 1.024 227 V CA -0.808 60.812 62.300 -1.133 0.000 0.861 227 V CB 0.782 31.566 31.823 -1.732 0.000 0.985 227 V HN 0.621 nan 8.190 nan 0.000 0.436 228 Y N 0.769 120.683 120.300 -0.642 0.000 2.446 228 Y HA 0.514 5.064 4.550 0.000 0.000 0.345 228 Y C 0.848 176.504 175.900 -0.407 0.000 0.984 228 Y CA -0.867 56.865 58.100 -0.615 0.000 1.058 228 Y CB 1.908 39.683 38.460 -1.141 0.000 1.220 228 Y HN 0.544 nan 8.280 nan 0.000 0.455 229 T N 2.986 117.534 114.554 -0.010 0.000 2.799 229 T HA 0.060 4.410 4.350 0.000 0.000 0.296 229 T C 0.138 175.011 174.700 0.288 0.000 0.947 229 T CA -0.574 61.599 62.100 0.122 0.000 1.141 229 T CB 0.088 68.994 68.868 0.064 0.000 0.891 229 T HN 0.381 nan 8.240 nan 0.000 0.533 230 K N 4.139 124.785 120.400 0.411 0.000 2.095 230 K HA 0.107 4.427 4.320 0.000 0.000 0.258 230 K C 1.116 177.966 176.600 0.417 0.000 1.120 230 K CA -0.287 56.300 56.287 0.500 0.000 1.026 230 K CB -0.210 32.511 32.500 0.368 0.000 1.256 230 K HN 0.404 nan 8.250 nan 0.000 0.360 231 V N 3.035 123.175 119.914 0.378 0.000 2.392 231 V HA -0.343 3.777 4.120 0.000 0.000 0.249 231 V C 2.239 178.507 176.094 0.290 0.000 1.059 231 V CA 1.957 64.466 62.300 0.348 0.000 1.051 231 V CB -0.834 31.130 31.823 0.235 0.000 0.658 231 V HN 0.981 nan 8.190 nan 0.000 0.455 232 c N -0.062 118.635 118.600 0.162 0.000 2.449 232 c HA -0.013 4.558 4.570 0.000 0.000 0.283 232 c C 2.205 176.311 174.090 0.027 0.000 1.453 232 c CA 0.296 56.669 56.329 0.074 0.000 1.779 232 c CB -1.813 40.707 42.510 0.016 0.000 1.779 232 c HN 0.550 nan 8.230 nan 0.000 0.546 233 N N 0.087 118.779 118.700 -0.013 0.000 2.457 233 N HA 0.033 4.773 4.740 0.000 0.000 0.180 233 N C 0.751 176.018 175.510 -0.405 0.000 1.050 233 N CA 1.105 53.996 53.050 -0.265 0.000 0.906 233 N CB -0.312 37.902 38.487 -0.454 0.000 0.968 233 N HN 0.768 nan 8.380 nan 0.000 0.445 234 Y N -1.441 118.933 120.300 0.123 0.000 2.527 234 Y HA 0.277 4.828 4.550 0.000 0.000 0.247 234 Y C 1.724 177.776 175.900 0.253 0.000 1.138 234 Y CA -0.245 57.986 58.100 0.219 0.000 1.228 234 Y CB 0.312 38.930 38.460 0.263 0.000 1.252 234 Y HN -0.217 nan 8.280 nan 0.000 0.531 235 V N -0.584 119.466 119.914 0.228 0.000 2.392 235 V HA -0.304 3.816 4.120 0.000 0.000 0.249 235 V C 2.035 178.205 176.094 0.127 0.000 1.059 235 V CA 2.503 64.898 62.300 0.159 0.000 1.051 235 V CB -0.548 31.327 31.823 0.086 0.000 0.658 235 V HN 0.375 nan 8.190 nan 0.000 0.455 236 S N -1.564 114.215 115.700 0.133 0.000 2.355 236 S HA -0.232 4.238 4.470 0.000 0.000 0.222 236 S C 1.493 176.177 174.600 0.140 0.000 1.031 236 S CA 1.645 59.906 58.200 0.103 0.000 0.993 236 S CB -0.464 62.796 63.200 0.099 0.000 0.859 236 S HN 0.800 nan 8.310 nan 0.000 0.453 237 W N 2.408 123.741 121.300 0.055 0.000 2.358 237 W HA -0.037 4.623 4.660 0.000 0.000 0.303 237 W C 1.672 178.203 176.519 0.019 0.000 1.208 237 W CA 0.990 58.374 57.345 0.065 0.000 1.274 237 W CB -0.433 29.140 29.460 0.188 0.000 1.138 237 W HN 0.175 nan 8.180 nan 0.000 0.515 238 I N 0.750 121.362 120.570 0.070 0.000 2.113 238 I HA -0.348 3.822 4.170 0.000 0.000 0.238 238 I C 2.533 178.440 176.117 -0.350 0.000 1.070 238 I CA 1.767 62.919 61.300 -0.248 0.000 1.332 238 I CB -0.742 37.276 38.000 0.030 0.000 1.044 238 I HN -0.100 nan 8.210 nan 0.000 0.402 239 K N 0.166 120.455 120.400 -0.186 0.000 2.044 239 K HA -0.306 4.014 4.320 0.000 0.000 0.210 239 K C 2.190 178.641 176.600 -0.249 0.000 1.049 239 K CA 1.976 58.146 56.287 -0.194 0.000 0.927 239 K CB -0.210 32.231 32.500 -0.097 0.000 0.713 239 K HN 0.172 nan 8.250 nan 0.000 0.443 240 Q N 0.386 120.052 119.800 -0.224 0.000 2.016 240 Q HA -0.109 4.231 4.340 0.000 0.000 0.200 240 Q C 1.871 177.675 176.000 -0.327 0.000 0.978 240 Q CA 2.221 57.892 55.803 -0.219 0.000 0.833 240 Q CB -0.357 28.294 28.738 -0.145 0.000 0.895 240 Q HN 0.185 nan 8.270 nan 0.000 0.427 241 T N 0.828 115.073 114.554 -0.515 0.000 2.788 241 T HA -0.112 4.238 4.350 0.000 0.000 0.268 241 T C 1.494 175.799 174.700 -0.658 0.000 1.044 241 T CA 1.154 62.877 62.100 -0.629 0.000 1.139 241 T CB -0.191 68.019 68.868 -1.097 0.000 0.867 241 T HN 0.153 nan 8.240 nan 0.000 0.454 242 I N 1.856 121.917 120.570 -0.849 0.000 2.179 242 I HA -0.083 4.087 4.170 0.000 0.000 0.242 242 I C 2.750 178.539 176.117 -0.547 0.000 1.088 242 I CA 0.595 61.182 61.300 -1.188 0.000 1.357 242 I CB -1.450 35.905 38.000 -1.075 0.000 1.051 242 I HN 0.185 nan 8.210 nan 0.000 0.409 243 A N -0.186 122.422 122.820 -0.354 0.000 2.015 243 A HA -0.096 4.224 4.320 0.000 0.000 0.219 243 A C 1.912 179.434 177.584 -0.103 0.000 1.163 243 A CA 1.697 53.626 52.037 -0.179 0.000 0.646 243 A CB -0.658 18.253 19.000 -0.149 0.000 0.806 243 A HN 0.513 nan 8.150 nan 0.000 0.448 244 S N -0.991 114.638 115.700 -0.119 0.000 2.581 244 S HA 0.388 4.859 4.470 0.000 0.000 0.245 244 S C -0.111 174.489 174.600 -0.001 0.000 1.115 244 S CA -0.826 57.343 58.200 -0.051 0.000 1.093 244 S CB -0.221 62.942 63.200 -0.061 0.000 0.853 244 S HN 0.447 nan 8.310 nan 0.000 0.479 245 N N 0.000 118.742 118.700 0.070 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.162 53.050 0.187 0.000 0.885 245 N CB 0.000 38.692 38.487 0.342 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667