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 1tgt_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 0.000 176.103 176.117 -0.024 0.000 1.063 16 I CA 0.000 61.280 61.300 -0.033 0.000 1.566 16 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 17 V N 3.634 123.537 119.914 -0.018 0.000 2.322 17 V HA 0.972 5.093 4.120 0.001 0.000 0.258 17 V C 0.752 176.843 176.094 -0.004 0.000 1.074 17 V CA 0.754 63.038 62.300 -0.027 0.000 0.909 17 V CB 0.058 31.834 31.823 -0.078 0.000 1.090 17 V HN 1.271 nan 8.190 nan 0.000 0.486 18 G N 3.627 112.475 108.800 0.081 0.000 2.301 18 G HA2 0.224 4.185 3.960 0.001 0.000 0.194 18 G HA3 0.224 4.185 3.960 0.001 0.000 0.194 18 G C 0.201 175.225 174.900 0.206 0.000 1.266 18 G CA -0.213 44.962 45.100 0.125 0.000 1.210 18 G HN 1.578 nan 8.290 nan 0.000 0.524 19 G N 0.263 109.134 108.800 0.119 0.000 2.340 19 G HA2 0.687 4.647 3.960 0.001 0.000 0.245 19 G HA3 0.687 4.647 3.960 0.001 0.000 0.245 19 G C -0.270 174.705 174.900 0.126 0.000 1.294 19 G CA 1.211 46.341 45.100 0.051 0.000 0.896 19 G HN 1.837 nan 8.290 nan 0.000 0.522 20 Y N -1.559 118.729 120.300 -0.019 0.000 2.655 20 Y HA 0.669 5.220 4.550 0.001 0.000 0.336 20 Y C -0.058 175.817 175.900 -0.041 0.000 1.154 20 Y CA -1.489 56.596 58.100 -0.024 0.000 1.055 20 Y CB 0.598 39.047 38.460 -0.018 0.000 1.295 20 Y HN 0.357 nan 8.280 nan 0.000 0.465 21 T N 1.672 116.270 114.554 0.074 0.000 2.752 21 T HA 0.106 4.456 4.350 0.001 0.000 0.295 21 T C 0.803 175.527 174.700 0.041 0.000 0.923 21 T CA -0.274 61.821 62.100 -0.009 0.000 1.112 21 T CB 0.328 69.221 68.868 0.041 0.000 0.884 21 T HN 0.897 nan 8.240 nan 0.000 0.525 22 c N 2.823 121.342 118.600 -0.136 0.000 2.398 22 c HA 0.263 4.833 4.570 0.001 0.000 0.276 22 c C 1.724 175.837 174.090 0.039 0.000 1.222 22 c CA 0.733 57.021 56.329 -0.068 0.000 1.746 22 c CB -1.599 40.797 42.510 -0.190 0.000 2.039 22 c HN 1.247 nan 8.230 nan 0.000 0.470 23 G N -0.966 107.834 108.800 -0.001 0.000 2.906 23 G HA2 0.410 4.370 3.960 0.001 0.000 0.686 23 G HA3 0.410 4.370 3.960 0.001 0.000 0.686 23 G C -0.485 174.406 174.900 -0.014 0.000 1.170 23 G CA -0.463 44.643 45.100 0.009 0.000 0.775 23 G HN 1.095 nan 8.290 nan 0.000 0.630 24 A N 2.279 125.099 122.820 0.001 0.000 2.545 24 A HA 0.489 4.809 4.320 0.001 0.000 0.253 24 A C 1.507 179.087 177.584 -0.006 0.000 1.074 24 A CA 1.156 53.196 52.037 0.004 0.000 0.760 24 A CB -0.192 18.820 19.000 0.020 0.000 1.005 24 A HN 2.066 nan 8.150 nan 0.000 0.506 25 N N 0.882 119.571 118.700 -0.017 0.000 2.800 25 N HA -0.209 4.532 4.740 0.001 0.000 0.250 25 N C 0.976 176.459 175.510 -0.045 0.000 1.078 25 N CA 1.722 54.756 53.050 -0.027 0.000 0.804 25 N CB -2.025 36.459 38.487 -0.004 0.000 1.135 25 N HN 1.075 nan 8.380 nan 0.000 0.565 26 T N -3.456 111.064 114.554 -0.056 0.000 3.035 26 T HA 0.098 4.449 4.350 0.001 0.000 0.268 26 T C 0.956 175.601 174.700 -0.092 0.000 1.109 26 T CA 0.919 62.992 62.100 -0.046 0.000 1.119 26 T CB 0.199 69.053 68.868 -0.024 0.000 0.900 26 T HN 0.080 nan 8.240 nan 0.000 0.503 27 V N 3.210 123.006 119.914 -0.196 0.000 2.271 27 V HA 0.298 4.418 4.120 0.001 0.000 0.259 27 V C -1.869 173.900 176.094 -0.541 0.000 1.030 27 V CA -1.567 60.472 62.300 -0.435 0.000 0.957 27 V CB 1.063 32.583 31.823 -0.505 0.000 1.186 27 V HN 0.187 nan 8.190 nan 0.000 0.471 28 P HA -0.079 nan 4.420 nan 0.000 0.233 28 P C 1.055 178.318 177.300 -0.062 0.000 1.167 28 P CA 0.849 63.884 63.100 -0.108 0.000 0.770 28 P CB -0.023 31.684 31.700 0.013 0.000 0.837 29 Y N -1.391 118.929 120.300 0.032 0.000 2.523 29 Y HA 0.283 4.833 4.550 0.001 0.000 0.279 29 Y C 1.179 177.113 175.900 0.058 0.000 1.139 29 Y CA -0.854 57.272 58.100 0.044 0.000 1.296 29 Y CB -1.334 37.148 38.460 0.037 0.000 1.045 29 Y HN -0.161 nan 8.280 nan 0.000 0.538 30 Q N 2.150 121.798 119.800 -0.254 0.000 2.289 30 Q HA 0.378 4.718 4.340 0.001 0.000 0.273 30 Q C -1.205 174.861 176.000 0.111 0.000 1.029 30 Q CA -0.043 55.707 55.803 -0.087 0.000 0.896 30 Q CB 0.937 29.517 28.738 -0.265 0.000 1.182 30 Q HN 0.246 nan 8.270 nan 0.000 0.385 31 V N 3.535 123.563 119.914 0.190 0.000 2.769 31 V HA 0.531 4.652 4.120 0.001 0.000 0.312 31 V C -0.615 175.642 176.094 0.272 0.000 1.061 31 V CA -0.739 61.685 62.300 0.206 0.000 0.931 31 V CB 2.187 34.089 31.823 0.132 0.000 1.010 31 V HN 0.842 nan 8.190 nan 0.000 0.433 32 S N 4.661 120.453 115.700 0.155 0.000 2.462 32 S HA 0.674 5.144 4.470 0.001 0.000 0.294 32 S C -0.811 173.730 174.600 -0.100 0.000 1.144 32 S CA -0.602 57.616 58.200 0.030 0.000 1.088 32 S CB 0.443 63.460 63.200 -0.305 0.000 1.009 32 S HN 0.531 nan 8.310 nan 0.000 0.484 33 L N 5.503 126.556 121.223 -0.283 0.000 2.264 33 L HA 0.515 4.855 4.340 0.001 0.000 0.289 33 L C 0.681 177.213 176.870 -0.563 0.000 1.044 33 L CA -0.655 53.889 54.840 -0.494 0.000 0.807 33 L CB 0.938 42.475 42.059 -0.870 0.000 1.192 33 L HN 0.664 nan 8.230 nan 0.000 0.425 38 G N 0.590 109.235 108.800 -0.257 0.000 2.195 38 G HA2 -0.092 3.869 3.960 0.001 0.000 0.224 38 G HA3 -0.092 3.869 3.960 0.001 0.000 0.224 38 G C -0.218 174.710 174.900 0.046 0.000 0.990 38 G CA 0.572 45.621 45.100 -0.086 0.000 0.639 38 G HN 1.850 nan 8.290 nan 0.000 0.514 39 Y N -2.200 118.078 120.300 -0.036 0.000 2.641 39 Y HA 0.721 5.271 4.550 0.001 0.000 0.333 39 Y C -0.413 175.496 175.900 0.016 0.000 1.174 39 Y CA -1.638 56.447 58.100 -0.025 0.000 1.057 39 Y CB 0.214 38.657 38.460 -0.028 0.000 1.322 39 Y HN 0.387 nan 8.280 nan 0.000 0.457 40 H N 2.605 121.677 119.070 0.004 0.000 2.975 40 H HA 0.250 4.806 4.556 0.001 0.000 0.303 40 H C -0.071 175.311 175.328 0.090 0.000 1.023 40 H CA 0.167 56.149 56.048 -0.110 0.000 1.473 40 H CB 0.431 30.049 29.762 -0.239 0.000 1.498 40 H HN 0.674 nan 8.280 nan 0.000 0.549 41 F N 1.262 120.817 119.950 -0.658 0.000 2.778 41 F HA 0.431 4.959 4.527 0.001 0.000 0.314 41 F C -0.317 175.247 175.800 -0.393 0.000 1.073 41 F CA -0.663 57.120 58.000 -0.362 0.000 1.218 41 F CB 0.077 38.965 39.000 -0.187 0.000 1.037 41 F HN 0.442 nan 8.300 nan 0.000 0.594 42 c N 0.499 118.387 118.600 -1.187 0.000 3.321 42 c HA 0.763 5.334 4.570 0.001 0.000 0.329 42 c C 0.705 174.596 174.090 -0.331 0.000 1.394 42 c CA -0.544 55.428 56.329 -0.596 0.000 1.291 42 c CB 1.159 43.350 42.510 -0.532 0.000 1.606 42 c HN 0.674 nan 8.230 nan 0.000 0.463 43 G N -0.209 108.606 108.800 0.025 0.000 2.537 43 G HA2 0.797 4.758 3.960 0.001 0.000 0.297 43 G HA3 0.797 4.758 3.960 0.001 0.000 0.297 43 G C -0.227 174.708 174.900 0.059 0.000 1.310 43 G CA 0.219 45.431 45.100 0.188 0.000 1.027 43 G HN 1.563 nan 8.290 nan 0.000 0.505 44 G N -2.055 106.814 108.800 0.115 0.000 2.368 44 G HA2 0.493 4.454 3.960 0.001 0.000 0.293 44 G HA3 0.493 4.454 3.960 0.001 0.000 0.293 44 G C -1.349 173.639 174.900 0.146 0.000 1.467 44 G CA -0.310 44.848 45.100 0.097 0.000 0.804 44 G HN 0.882 nan 8.290 nan 0.000 0.535 45 S N -0.704 115.090 115.700 0.155 0.000 2.521 45 S HA 0.586 5.057 4.470 0.001 0.000 0.295 45 S C -0.699 174.007 174.600 0.177 0.000 1.098 45 S CA -0.530 57.795 58.200 0.208 0.000 0.999 45 S CB 1.721 65.044 63.200 0.207 0.000 1.034 45 S HN 0.767 nan 8.310 nan 0.000 0.483 46 L N 4.716 126.057 121.223 0.196 0.000 2.313 46 L HA 0.444 4.784 4.340 0.001 0.000 0.282 46 L C 0.588 177.545 176.870 0.144 0.000 1.092 46 L CA 0.275 55.212 54.840 0.162 0.000 0.831 46 L CB 0.169 42.319 42.059 0.151 0.000 1.159 46 L HN 0.811 nan 8.230 nan 0.000 0.442 47 I N 1.625 122.277 120.570 0.136 0.000 4.035 47 I HA 0.329 4.500 4.170 0.001 0.000 0.321 47 I C 0.225 176.398 176.117 0.094 0.000 1.289 47 I CA -0.185 61.171 61.300 0.094 0.000 1.236 47 I CB -0.204 37.841 38.000 0.075 0.000 1.076 47 I HN 0.690 nan 8.210 nan 0.000 0.418 48 N N 0.302 119.085 118.700 0.138 0.000 3.116 48 N HA 0.050 4.791 4.740 0.001 0.000 0.244 48 N C 0.347 175.936 175.510 0.132 0.000 1.485 48 N CA 0.097 53.223 53.050 0.128 0.000 0.884 48 N CB 1.132 39.695 38.487 0.127 0.000 1.415 48 N HN -0.053 nan 8.380 nan 0.000 0.524 49 S N -0.610 115.149 115.700 0.099 0.000 2.462 49 S HA -0.225 4.245 4.470 0.001 0.000 0.243 49 S C 0.970 175.596 174.600 0.043 0.000 1.003 49 S CA 1.311 59.550 58.200 0.066 0.000 0.970 49 S CB -0.462 62.765 63.200 0.046 0.000 0.762 49 S HN 0.653 nan 8.310 nan 0.000 0.510 50 Q N -1.446 118.393 119.800 0.066 0.000 2.214 50 Q HA 0.271 4.611 4.340 0.001 0.000 0.229 50 Q C -0.970 174.862 176.000 -0.280 0.000 0.835 50 Q CA -0.155 55.587 55.803 -0.101 0.000 0.953 50 Q CB 0.574 29.239 28.738 -0.121 0.000 1.131 50 Q HN 0.650 nan 8.270 nan 0.000 0.501 51 W N 0.394 121.698 121.300 0.007 0.000 2.915 51 W HA 0.555 5.215 4.660 0.000 0.000 0.337 51 W C -0.865 175.666 176.519 0.019 0.000 1.102 51 W CA -0.662 56.685 57.345 0.004 0.000 1.224 51 W CB 1.457 30.907 29.460 -0.016 0.000 1.416 51 W HN -0.369 nan 8.180 nan 0.000 0.503 52 V N 3.381 123.468 119.914 0.288 0.000 2.604 52 V HA 0.514 4.634 4.120 0.001 0.000 0.305 52 V C -0.786 175.432 176.094 0.208 0.000 1.043 52 V CA -1.174 61.244 62.300 0.196 0.000 0.888 52 V CB 1.740 33.633 31.823 0.117 0.000 0.995 52 V HN 0.350 nan 8.190 nan 0.000 0.429 53 V N 4.282 124.292 119.914 0.160 0.000 2.472 53 V HA 0.842 4.962 4.120 0.001 0.000 0.290 53 V C 0.050 176.207 176.094 0.105 0.000 1.037 53 V CA 0.545 62.928 62.300 0.139 0.000 0.908 53 V CB 1.882 33.781 31.823 0.126 0.000 0.985 53 V HN 1.036 nan 8.190 nan 0.000 0.454 54 S N 4.220 119.968 115.700 0.080 0.000 2.903 54 S HA 0.880 5.350 4.470 0.001 0.000 0.314 54 S C -0.432 174.152 174.600 -0.026 0.000 1.177 54 S CA -0.026 58.188 58.200 0.023 0.000 0.859 54 S CB 1.635 64.832 63.200 -0.006 0.000 1.265 54 S HN 1.422 nan 8.310 nan 0.000 0.584 55 A N 0.505 123.251 122.820 -0.122 0.000 2.316 55 A HA 0.734 5.054 4.320 0.001 0.000 0.284 55 A C 1.103 178.518 177.584 -0.282 0.000 1.115 55 A CA 0.183 52.089 52.037 -0.218 0.000 0.812 55 A CB 0.355 19.103 19.000 -0.420 0.000 1.064 55 A HN 1.293 nan 8.150 nan 0.000 0.489 56 A N 0.825 123.429 122.820 -0.360 0.000 2.067 56 A HA -0.103 4.217 4.320 0.001 0.000 0.219 56 A C 1.653 178.979 177.584 -0.430 0.000 1.158 56 A CA 1.545 53.264 52.037 -0.529 0.000 0.661 56 A CB -0.908 17.394 19.000 -1.163 0.000 0.801 56 A HN 1.051 nan 8.150 nan 0.000 0.452 57 H N -2.355 116.580 119.070 -0.225 0.000 2.563 57 H HA 0.016 4.573 4.556 0.001 0.000 0.272 57 H C 0.989 176.390 175.328 0.122 0.000 1.005 57 H CA 1.112 57.189 56.048 0.048 0.000 1.171 57 H CB -0.562 29.289 29.762 0.149 0.000 1.351 57 H HN 0.384 nan 8.280 nan 0.000 0.602 58 c N 1.086 119.584 118.600 -0.169 0.000 2.754 58 c HA 0.104 4.675 4.570 0.001 0.000 0.276 58 c C 0.744 174.951 174.090 0.195 0.000 1.264 58 c CA -0.712 55.655 56.329 0.064 0.000 1.700 58 c CB -2.276 40.194 42.510 -0.066 0.000 1.885 58 c HN 0.576 nan 8.230 nan 0.000 0.607 59 Y N 2.945 123.262 120.300 0.029 0.000 2.620 59 Y HA 0.266 4.816 4.550 0.001 0.000 0.330 59 Y C 0.377 176.279 175.900 0.004 0.000 1.186 59 Y CA 1.098 59.215 58.100 0.028 0.000 1.467 59 Y CB 0.042 38.508 38.460 0.008 0.000 1.262 59 Y HN 0.229 nan 8.280 nan 0.000 0.550 60 K N 3.746 123.668 120.400 -0.797 0.000 2.551 60 K HA 0.258 4.578 4.320 0.001 0.000 0.269 60 K C -1.247 174.930 176.600 -0.704 0.000 0.949 60 K CA -0.960 54.883 56.287 -0.739 0.000 0.849 60 K CB 2.122 34.236 32.500 -0.643 0.000 1.411 60 K HN 0.595 nan 8.250 nan 0.000 0.432 61 S N -0.286 115.113 115.700 -0.502 0.000 2.617 61 S HA 0.439 4.909 4.470 0.001 0.000 0.269 61 S C 0.515 174.982 174.600 -0.223 0.000 1.292 61 S CA 0.957 58.984 58.200 -0.288 0.000 1.010 61 S CB 0.635 63.730 63.200 -0.176 0.000 0.944 61 S HN 0.834 nan 8.310 nan 0.000 0.536 62 G N 3.306 112.017 108.800 -0.148 0.000 2.371 62 G HA2 -0.211 3.749 3.960 0.001 0.000 0.299 62 G HA3 -0.211 3.749 3.960 0.001 0.000 0.299 62 G C -0.009 174.821 174.900 -0.117 0.000 1.014 62 G CA 0.381 45.410 45.100 -0.118 0.000 1.097 62 G HN 0.756 nan 8.290 nan 0.000 0.512 63 I N -0.230 120.289 120.570 -0.086 0.000 2.529 63 I HA 0.192 4.362 4.170 0.001 0.000 0.284 63 I C 0.806 176.894 176.117 -0.048 0.000 1.082 63 I CA 0.068 61.355 61.300 -0.022 0.000 1.406 63 I CB 1.265 39.285 38.000 0.034 0.000 1.405 63 I HN 0.366 nan 8.210 nan 0.000 0.548 64 Q N 5.808 125.569 119.800 -0.064 0.000 2.307 64 Q HA 0.424 4.765 4.340 0.001 0.000 0.262 64 Q C -1.401 174.546 176.000 -0.090 0.000 0.961 64 Q CA -0.709 55.044 55.803 -0.083 0.000 0.882 64 Q CB 1.857 30.517 28.738 -0.131 0.000 1.264 64 Q HN 0.510 nan 8.270 nan 0.000 0.446 65 V N 5.043 124.929 119.914 -0.047 0.000 2.461 65 V HA 0.387 4.508 4.120 0.001 0.000 0.275 65 V C -0.093 176.020 176.094 0.031 0.000 1.047 65 V CA -0.282 62.002 62.300 -0.025 0.000 0.955 65 V CB 1.131 32.952 31.823 -0.004 0.000 0.988 65 V HN 0.740 nan 8.190 nan 0.000 0.471 66 R N 5.127 125.643 120.500 0.026 0.000 2.337 66 R HA 0.649 4.990 4.340 0.001 0.000 0.319 66 R C -1.056 175.341 176.300 0.162 0.000 0.954 66 R CA -0.509 55.681 56.100 0.150 0.000 0.840 66 R CB 1.401 31.689 30.300 -0.021 0.000 1.164 66 R HN 0.570 nan 8.270 nan 0.000 0.472 70 E N 0.444 120.744 120.200 0.167 0.000 2.383 70 E HA 0.346 4.697 4.350 0.001 0.000 0.264 70 E C 0.205 176.966 176.600 0.268 0.000 1.050 70 E CA 0.036 56.565 56.400 0.214 0.000 0.896 70 E CB 2.361 32.184 29.700 0.204 0.000 0.982 70 E HN 0.244 nan 8.360 nan 0.000 0.424 71 D N 0.491 121.032 120.400 0.236 0.000 3.106 71 D HA -0.068 4.572 4.640 0.001 0.000 0.216 71 D C -0.081 176.421 176.300 0.337 0.000 1.540 71 D CA -0.177 53.981 54.000 0.264 0.000 1.389 71 D CB 0.204 41.077 40.800 0.123 0.000 1.080 71 D HN 0.237 nan 8.370 nan 0.000 0.270 72 N N 1.369 120.180 118.700 0.185 0.000 2.399 72 N HA 0.048 4.788 4.740 0.001 0.000 0.259 72 N C 1.165 176.707 175.510 0.055 0.000 1.160 72 N CA -0.004 53.128 53.050 0.138 0.000 0.946 72 N CB 0.418 38.957 38.487 0.086 0.000 1.156 72 N HN 0.447 nan 8.380 nan 0.000 0.489 73 I N 0.226 120.760 120.570 -0.061 0.000 3.334 73 I HA 0.035 4.205 4.170 0.001 0.000 0.282 73 I C 0.658 176.700 176.117 -0.124 0.000 1.313 73 I CA 0.441 61.597 61.300 -0.239 0.000 1.396 73 I CB -0.097 37.501 38.000 -0.670 0.000 1.054 73 I HN 0.207 nan 8.210 nan 0.000 0.495 74 N N 0.984 119.656 118.700 -0.047 0.000 2.282 74 N HA 0.160 4.900 4.740 0.001 0.000 0.185 74 N C 0.171 175.689 175.510 0.014 0.000 1.099 74 N CA 0.362 53.402 53.050 -0.017 0.000 0.878 74 N CB 1.701 40.187 38.487 -0.001 0.000 0.993 74 N HN 0.350 nan 8.380 nan 0.000 0.481 75 V N 0.342 120.274 119.914 0.030 0.000 2.588 75 V HA 0.419 4.539 4.120 0.001 0.000 0.304 75 V C -0.468 175.661 176.094 0.060 0.000 1.042 75 V CA -0.682 61.643 62.300 0.042 0.000 0.877 75 V CB 2.070 33.915 31.823 0.037 0.000 0.996 75 V HN -0.249 nan 8.190 nan 0.000 0.425 76 V N 6.523 126.474 119.914 0.062 0.000 2.381 76 V HA 0.261 4.381 4.120 0.001 0.000 0.257 76 V C 1.051 177.161 176.094 0.026 0.000 1.057 76 V CA 0.394 62.727 62.300 0.056 0.000 1.013 76 V CB 0.233 32.086 31.823 0.049 0.000 1.069 76 V HN 1.062 nan 8.190 nan 0.000 0.484 77 E N 3.406 123.620 120.200 0.023 0.000 2.481 77 E HA 0.280 4.630 4.350 0.001 0.000 0.198 77 E C 1.655 178.253 176.600 -0.003 0.000 1.027 77 E CA 0.563 56.973 56.400 0.016 0.000 0.900 77 E CB 0.770 30.489 29.700 0.032 0.000 0.993 77 E HN 1.006 nan 8.360 nan 0.000 0.482 78 G N 1.661 110.445 108.800 -0.026 0.000 2.238 78 G HA2 -0.276 3.684 3.960 0.001 0.000 0.217 78 G HA3 -0.276 3.684 3.960 0.001 0.000 0.217 78 G C 0.737 175.603 174.900 -0.056 0.000 0.996 78 G CA 0.146 45.221 45.100 -0.043 0.000 0.632 78 G HN 0.284 nan 8.290 nan 0.000 0.503 79 N N 0.557 119.229 118.700 -0.045 0.000 2.236 79 N HA 0.297 5.037 4.740 0.001 0.000 0.196 79 N C 0.376 175.844 175.510 -0.070 0.000 1.114 79 N CA -0.125 52.899 53.050 -0.043 0.000 0.859 79 N CB 0.417 38.897 38.487 -0.012 0.000 0.982 79 N HN 0.505 nan 8.380 nan 0.000 0.493 80 E N 0.975 121.099 120.200 -0.126 0.000 2.408 80 E HA 0.130 4.480 4.350 0.001 0.000 0.259 80 E C -0.341 176.088 176.600 -0.284 0.000 1.110 80 E CA 0.493 56.773 56.400 -0.200 0.000 0.929 80 E CB 0.608 30.056 29.700 -0.420 0.000 0.971 80 E HN 0.096 nan 8.360 nan 0.000 0.438 81 Q N 1.266 120.938 119.800 -0.213 0.000 2.274 81 Q HA 0.361 4.702 4.340 0.001 0.000 0.268 81 Q C -1.237 174.784 176.000 0.034 0.000 1.015 81 Q CA -0.236 55.467 55.803 -0.166 0.000 0.775 81 Q CB 1.448 30.161 28.738 -0.042 0.000 1.256 81 Q HN 0.467 nan 8.270 nan 0.000 0.442 82 F N 4.086 124.023 119.950 -0.021 0.000 2.402 82 F HA 0.570 5.097 4.527 0.001 0.000 0.355 82 F C 0.013 175.794 175.800 -0.032 0.000 1.123 82 F CA -0.910 57.072 58.000 -0.029 0.000 1.021 82 F CB 1.027 40.008 39.000 -0.031 0.000 1.160 82 F HN 0.268 nan 8.300 nan 0.000 0.451 83 I N 2.272 122.933 120.570 0.153 0.000 2.499 83 I HA 0.206 4.376 4.170 0.001 0.000 0.288 83 I C -0.341 175.782 176.117 0.011 0.000 1.048 83 I CA -0.640 60.693 61.300 0.055 0.000 1.062 83 I CB 2.136 40.150 38.000 0.023 0.000 1.238 83 I HN 0.408 nan 8.210 nan 0.000 0.426 84 S N 3.777 119.472 115.700 -0.008 0.000 2.568 84 S HA 0.388 4.858 4.470 0.001 0.000 0.282 84 S C 0.384 174.951 174.600 -0.054 0.000 1.338 84 S CA -0.638 57.542 58.200 -0.033 0.000 1.045 84 S CB 1.025 64.204 63.200 -0.035 0.000 0.873 84 S HN 0.695 nan 8.310 nan 0.000 0.516 85 A N 2.024 124.809 122.820 -0.058 0.000 2.401 85 A HA 0.441 4.762 4.320 0.001 0.000 0.259 85 A C 1.205 178.741 177.584 -0.080 0.000 1.103 85 A CA -0.276 51.715 52.037 -0.076 0.000 0.789 85 A CB 0.192 19.159 19.000 -0.054 0.000 1.035 85 A HN 0.908 nan 8.150 nan 0.000 0.491 86 S N 1.404 117.038 115.700 -0.111 0.000 2.483 86 S HA 0.253 4.724 4.470 0.001 0.000 0.221 86 S C 0.542 175.103 174.600 -0.066 0.000 1.030 86 S CA 0.346 58.491 58.200 -0.092 0.000 0.925 86 S CB 0.058 63.187 63.200 -0.118 0.000 0.795 86 S HN 0.660 nan 8.310 nan 0.000 0.511 87 K N 0.317 120.670 120.400 -0.079 0.000 2.527 87 K HA 0.633 4.954 4.320 0.001 0.000 0.260 87 K C -1.712 174.914 176.600 0.043 0.000 0.937 87 K CA -0.314 55.965 56.287 -0.013 0.000 0.826 87 K CB 2.414 34.889 32.500 -0.041 0.000 1.359 87 K HN 0.056 nan 8.250 nan 0.000 0.434 88 S N 2.067 117.848 115.700 0.134 0.000 2.571 88 S HA 0.580 5.050 4.470 0.001 0.000 0.284 88 S C -1.000 173.742 174.600 0.238 0.000 1.128 88 S CA -0.676 57.651 58.200 0.212 0.000 0.970 88 S CB 0.885 64.254 63.200 0.281 0.000 1.039 88 S HN 0.401 nan 8.310 nan 0.000 0.485 89 I N 2.834 123.559 120.570 0.258 0.000 2.448 89 I HA 0.342 4.513 4.170 0.001 0.000 0.281 89 I C -0.625 175.662 176.117 0.284 0.000 1.027 89 I CA -0.833 60.615 61.300 0.246 0.000 1.111 89 I CB 1.608 39.752 38.000 0.239 0.000 1.236 89 I HN 0.247 nan 8.210 nan 0.000 0.452 90 V N 5.093 125.111 119.914 0.172 0.000 2.649 90 V HA 0.081 4.201 4.120 0.001 0.000 0.292 90 V C 0.734 176.908 176.094 0.133 0.000 1.055 90 V CA -0.441 61.923 62.300 0.105 0.000 1.023 90 V CB 0.938 32.731 31.823 -0.050 0.000 0.992 90 V HN 0.626 nan 8.190 nan 0.000 0.480 91 H N 7.750 126.764 119.070 -0.092 0.000 3.125 91 H HA 0.001 4.558 4.556 0.001 0.000 0.310 91 H C -1.494 173.726 175.328 -0.181 0.000 0.980 91 H CA -0.943 54.842 56.048 -0.437 0.000 1.422 91 H CB 1.478 30.828 29.762 -0.688 0.000 1.432 91 H HN 0.420 nan 8.280 nan 0.000 0.577 92 P HA -0.112 nan 4.420 nan 0.000 0.218 92 P C 0.610 177.874 177.300 -0.061 0.000 1.146 92 P CA 1.141 64.097 63.100 -0.240 0.000 0.813 92 P CB 0.351 31.885 31.700 -0.278 0.000 0.778 93 S N -2.416 113.343 115.700 0.098 0.000 2.601 93 S HA 0.113 4.584 4.470 0.001 0.000 0.244 93 S C 0.104 174.825 174.600 0.201 0.000 1.001 93 S CA -0.641 57.664 58.200 0.175 0.000 0.984 93 S CB -0.889 62.435 63.200 0.207 0.000 0.842 93 S HN 0.180 nan 8.310 nan 0.000 0.474 94 Y N 3.517 123.871 120.300 0.091 0.000 2.632 94 Y HA 0.101 4.651 4.550 0.001 0.000 0.329 94 Y C 0.286 176.182 175.900 -0.006 0.000 1.174 94 Y CA 0.180 58.290 58.100 0.016 0.000 1.469 94 Y CB 0.272 38.733 38.460 0.002 0.000 1.242 94 Y HN 0.107 nan 8.280 nan 0.000 0.540 95 N N 4.045 122.417 118.700 -0.546 0.000 2.476 95 N HA 0.039 4.779 4.740 0.001 0.000 0.257 95 N C 0.018 175.002 175.510 -0.876 0.000 0.970 95 N CA 0.115 52.816 53.050 -0.581 0.000 0.938 95 N CB 1.522 39.846 38.487 -0.272 0.000 1.144 95 N HN 0.800 nan 8.380 nan 0.000 0.500 96 S N 2.479 117.655 115.700 -0.873 0.000 2.603 96 S HA 0.046 4.517 4.470 0.001 0.000 0.220 96 S C 0.967 175.397 174.600 -0.284 0.000 0.967 96 S CA 0.254 58.107 58.200 -0.579 0.000 0.920 96 S CB -0.148 62.895 63.200 -0.262 0.000 0.773 96 S HN 0.592 nan 8.310 nan 0.000 0.529 97 N N 1.552 120.084 118.700 -0.280 0.000 2.278 97 N HA -0.023 4.718 4.740 0.001 0.000 0.181 97 N C 1.780 177.127 175.510 -0.271 0.000 1.023 97 N CA 1.491 54.407 53.050 -0.223 0.000 0.862 97 N CB -0.116 38.265 38.487 -0.176 0.000 1.003 97 N HN 0.657 nan 8.380 nan 0.000 0.431 98 T N -1.356 113.035 114.554 -0.273 0.000 3.044 98 T HA 0.226 4.577 4.350 0.001 0.000 0.250 98 T C 0.840 175.343 174.700 -0.329 0.000 1.081 98 T CA -0.106 61.819 62.100 -0.291 0.000 1.040 98 T CB -0.144 68.614 68.868 -0.184 0.000 0.962 98 T HN 0.163 nan 8.240 nan 0.000 0.506 99 L N 0.712 121.777 121.223 -0.264 0.000 4.001 99 L HA -0.193 4.148 4.340 0.001 0.000 0.413 99 L C 0.354 177.261 176.870 0.062 0.000 1.185 99 L CA 0.278 55.075 54.840 -0.072 0.000 0.963 99 L CB -2.354 39.622 42.059 -0.138 0.000 1.976 99 L HN 0.596 nan 8.230 nan 0.000 0.939 100 N N 1.121 119.814 118.700 -0.012 0.000 2.497 100 N HA 0.172 4.912 4.740 0.001 0.000 0.271 100 N C 0.486 176.052 175.510 0.095 0.000 1.142 100 N CA 0.278 53.358 53.050 0.051 0.000 0.965 100 N CB 0.327 38.818 38.487 0.006 0.000 1.077 100 N HN 0.357 nan 8.380 nan 0.000 0.462 101 N N 1.246 119.999 118.700 0.088 0.000 2.758 101 N HA -0.202 4.539 4.740 0.001 0.000 0.248 101 N C -1.443 174.043 175.510 -0.040 0.000 1.076 101 N CA 0.380 53.377 53.050 -0.089 0.000 0.696 101 N CB -0.970 37.365 38.487 -0.254 0.000 0.979 101 N HN 0.616 nan 8.380 nan 0.000 0.550 102 D N 1.040 121.477 120.400 0.061 0.000 2.600 102 D HA 0.317 4.958 4.640 0.001 0.000 0.226 102 D C -0.345 175.858 176.300 -0.163 0.000 1.119 102 D CA 0.244 54.264 54.000 0.034 0.000 1.051 102 D CB -0.048 40.896 40.800 0.241 0.000 1.106 102 D HN 0.515 nan 8.370 nan 0.000 0.491 103 I N 1.906 122.305 120.570 -0.285 0.000 2.692 103 I HA 0.396 4.566 4.170 0.001 0.000 0.293 103 I C -1.848 174.226 176.117 -0.072 0.000 1.200 103 I CA -0.879 60.291 61.300 -0.218 0.000 1.036 103 I CB 1.676 39.437 38.000 -0.399 0.000 1.258 103 I HN 0.101 nan 8.210 nan 0.000 0.421 104 M N 7.160 126.798 119.600 0.064 0.000 2.433 104 M HA 0.505 4.986 4.480 0.001 0.000 0.290 104 M C -2.237 174.205 176.300 0.236 0.000 1.173 104 M CA -0.726 54.683 55.300 0.182 0.000 0.905 104 M CB 2.016 34.662 32.600 0.078 0.000 1.692 104 M HN 0.450 nan 8.290 nan 0.000 0.462 105 L N 5.107 126.507 121.223 0.294 0.000 2.295 105 L HA 0.618 4.958 4.340 0.001 0.000 0.285 105 L C -0.818 176.266 176.870 0.356 0.000 1.035 105 L CA -0.176 54.835 54.840 0.286 0.000 0.806 105 L CB 1.611 43.750 42.059 0.134 0.000 1.214 105 L HN 0.607 nan 8.230 nan 0.000 0.426 106 I N 3.152 123.924 120.570 0.337 0.000 2.418 106 I HA 0.365 4.535 4.170 0.001 0.000 0.287 106 I C -0.066 176.020 176.117 -0.053 0.000 1.008 106 I CA -0.768 60.623 61.300 0.152 0.000 1.104 106 I CB 1.690 39.739 38.000 0.082 0.000 1.264 106 I HN 0.492 nan 8.210 nan 0.000 0.438 107 K N 6.758 126.903 120.400 -0.424 0.000 2.172 107 K HA 0.556 4.876 4.320 0.001 0.000 0.276 107 K C -0.824 175.484 176.600 -0.488 0.000 1.013 107 K CA -0.590 55.109 56.287 -0.981 0.000 0.913 107 K CB 1.120 32.861 32.500 -1.266 0.000 1.055 107 K HN 0.550 nan 8.250 nan 0.000 0.461 108 L N 4.504 125.465 121.223 -0.436 0.000 2.371 108 L HA 0.142 4.483 4.340 0.001 0.000 0.272 108 L C 1.597 178.344 176.870 -0.206 0.000 1.124 108 L CA -0.061 54.640 54.840 -0.232 0.000 0.816 108 L CB 0.982 42.944 42.059 -0.161 0.000 1.129 108 L HN 0.783 nan 8.230 nan 0.000 0.448 109 K N 0.995 121.316 120.400 -0.131 0.000 2.097 109 K HA -0.046 4.274 4.320 0.001 0.000 0.206 109 K C 0.172 176.723 176.600 -0.082 0.000 1.049 109 K CA 0.863 57.090 56.287 -0.100 0.000 0.933 109 K CB 0.287 32.748 32.500 -0.065 0.000 0.717 109 K HN 0.639 nan 8.250 nan 0.000 0.442 110 S N -0.490 115.168 115.700 -0.070 0.000 2.542 110 S HA 0.543 5.013 4.470 0.001 0.000 0.293 110 S C -1.170 173.398 174.600 -0.053 0.000 1.089 110 S CA -0.920 57.248 58.200 -0.052 0.000 0.961 110 S CB 1.894 65.075 63.200 -0.031 0.000 1.062 110 S HN 0.344 nan 8.310 nan 0.000 0.483 111 A N 1.625 124.421 122.820 -0.041 0.000 2.511 111 A HA 0.574 4.894 4.320 0.001 0.000 0.242 111 A C 0.673 178.249 177.584 -0.014 0.000 1.069 111 A CA -0.060 51.961 52.037 -0.027 0.000 0.763 111 A CB -0.380 18.614 19.000 -0.010 0.000 1.001 111 A HN 1.114 nan 8.150 nan 0.000 0.498 112 A N 2.478 125.296 122.820 -0.003 0.000 2.425 112 A HA 0.501 4.821 4.320 0.001 0.000 0.242 112 A C 0.670 178.260 177.584 0.009 0.000 1.077 112 A CA 0.050 52.092 52.037 0.008 0.000 0.781 112 A CB -0.048 18.966 19.000 0.024 0.000 1.020 112 A HN 1.070 nan 8.150 nan 0.000 0.494 113 S N 1.369 117.072 115.700 0.005 0.000 2.422 113 S HA 0.444 4.914 4.470 0.001 0.000 0.298 113 S C -0.244 174.363 174.600 0.012 0.000 1.118 113 S CA -0.368 57.835 58.200 0.005 0.000 1.083 113 S CB 0.206 63.403 63.200 -0.005 0.000 0.971 113 S HN 0.487 nan 8.310 nan 0.000 0.478 114 L N 5.220 126.454 121.223 0.019 0.000 2.305 114 L HA 0.507 4.848 4.340 0.001 0.000 0.281 114 L C 0.690 177.572 176.870 0.021 0.000 1.085 114 L CA -0.286 54.570 54.840 0.027 0.000 0.813 114 L CB 0.254 42.333 42.059 0.034 0.000 1.157 114 L HN 0.793 nan 8.230 nan 0.000 0.436 115 N N -0.188 118.526 118.700 0.024 0.000 3.364 115 N HA 0.131 4.872 4.740 0.001 0.000 0.294 115 N C 0.474 175.998 175.510 0.023 0.000 1.562 115 N CA -0.241 52.821 53.050 0.019 0.000 0.862 115 N CB 1.012 39.504 38.487 0.010 0.000 1.691 115 N HN 0.408 nan 8.380 nan 0.000 0.572 116 S N 0.558 116.269 115.700 0.019 0.000 2.380 116 S HA -0.248 4.222 4.470 0.001 0.000 0.229 116 S C 1.374 175.987 174.600 0.021 0.000 1.043 116 S CA 1.454 59.666 58.200 0.020 0.000 1.038 116 S CB -0.506 62.703 63.200 0.014 0.000 0.872 116 S HN 0.649 nan 8.310 nan 0.000 0.456 117 R N 0.112 120.622 120.500 0.016 0.000 2.362 117 R HA 0.491 4.832 4.340 0.001 0.000 0.227 117 R C -0.600 175.710 176.300 0.017 0.000 0.905 117 R CA 0.108 56.215 56.100 0.011 0.000 1.067 117 R CB 0.490 30.795 30.300 0.007 0.000 1.078 117 R HN 0.333 nan 8.270 nan 0.000 0.516 118 V N 0.789 120.720 119.914 0.028 0.000 2.439 118 V HA 0.725 4.845 4.120 0.001 0.000 0.277 118 V C -0.896 175.234 176.094 0.060 0.000 1.008 118 V CA -0.796 61.529 62.300 0.042 0.000 0.846 118 V CB 1.214 33.057 31.823 0.033 0.000 1.031 118 V HN 0.258 nan 8.190 nan 0.000 0.441 119 A N 3.054 125.927 122.820 0.089 0.000 2.515 119 A HA 0.924 5.244 4.320 0.001 0.000 0.296 119 A C -0.190 177.483 177.584 0.149 0.000 1.094 119 A CA -0.540 51.561 52.037 0.107 0.000 0.718 119 A CB 2.020 21.088 19.000 0.113 0.000 1.307 119 A HN 0.528 nan 8.150 nan 0.000 0.408 120 S N -0.150 115.619 115.700 0.115 0.000 2.610 120 S HA 0.523 4.993 4.470 0.001 0.000 0.273 120 S C -0.291 174.354 174.600 0.075 0.000 1.274 120 S CA -0.155 58.110 58.200 0.108 0.000 1.023 120 S CB 0.936 64.179 63.200 0.071 0.000 0.962 120 S HN 0.672 nan 8.310 nan 0.000 0.523 121 I N 1.958 122.532 120.570 0.007 0.000 2.377 121 I HA 0.330 4.500 4.170 0.001 0.000 0.293 121 I C 0.088 176.140 176.117 -0.108 0.000 0.987 121 I CA 0.045 61.236 61.300 -0.182 0.000 1.185 121 I CB 1.256 38.924 38.000 -0.554 0.000 1.341 121 I HN 0.505 nan 8.210 nan 0.000 0.455 122 S N 6.654 122.294 115.700 -0.100 0.000 2.568 122 S HA 0.266 4.737 4.470 0.001 0.000 0.282 122 S C -0.166 174.398 174.600 -0.060 0.000 1.338 122 S CA -0.462 57.702 58.200 -0.060 0.000 1.045 122 S CB 0.268 63.439 63.200 -0.049 0.000 0.873 122 S HN 0.430 nan 8.310 nan 0.000 0.516 123 L N 4.013 125.217 121.223 -0.032 0.000 2.436 123 L HA 0.383 4.724 4.340 0.001 0.000 0.265 123 L C -1.864 174.994 176.870 -0.019 0.000 1.168 123 L CA -1.962 52.870 54.840 -0.015 0.000 0.815 123 L CB -0.641 41.417 42.059 -0.001 0.000 1.109 123 L HN 0.392 nan 8.230 nan 0.000 0.462 124 P HA 0.235 nan 4.420 nan 0.000 0.275 124 P C -0.500 176.790 177.300 -0.016 0.000 1.228 124 P CA -0.419 62.668 63.100 -0.022 0.000 0.786 124 P CB 0.505 32.191 31.700 -0.023 0.000 0.927 128 c N 2.866 121.428 118.600 -0.063 0.000 2.605 128 c HA 0.772 5.343 4.570 0.001 0.000 0.404 128 c C 1.214 175.235 174.090 -0.116 0.000 1.284 128 c CA -0.175 56.097 56.329 -0.095 0.000 2.199 128 c CB -0.200 42.256 42.510 -0.090 0.000 2.647 128 c HN 0.879 nan 8.230 nan 0.000 0.604 129 A N 2.881 125.598 122.820 -0.171 0.000 2.293 129 A HA 0.668 4.988 4.320 0.001 0.000 0.302 129 A C 0.425 177.911 177.584 -0.163 0.000 1.119 129 A CA -0.234 51.707 52.037 -0.161 0.000 0.823 129 A CB 0.410 19.294 19.000 -0.194 0.000 1.097 129 A HN 1.053 nan 8.150 nan 0.000 0.491 133 G N 0.841 109.622 108.800 -0.032 0.000 2.176 133 G HA2 -0.102 3.859 3.960 0.001 0.000 0.253 133 G HA3 -0.102 3.859 3.960 0.001 0.000 0.253 133 G C 0.462 175.341 174.900 -0.035 0.000 0.979 133 G CA 0.620 45.703 45.100 -0.029 0.000 0.641 133 G HN 1.700 nan 8.290 nan 0.000 0.530 134 T N 3.020 117.545 114.554 -0.048 0.000 2.853 134 T HA 0.403 4.754 4.350 0.001 0.000 0.298 134 T C 0.383 175.055 174.700 -0.046 0.000 0.978 134 T CA 0.124 62.193 62.100 -0.051 0.000 1.152 134 T CB 1.108 69.930 68.868 -0.076 0.000 0.914 134 T HN 0.275 nan 8.240 nan 0.000 0.539 135 Q N 2.224 122.006 119.800 -0.030 0.000 2.296 135 Q HA 0.294 4.635 4.340 0.001 0.000 0.262 135 Q C -0.363 175.627 176.000 -0.017 0.000 0.981 135 Q CA -0.023 55.770 55.803 -0.017 0.000 0.905 135 Q CB 0.804 29.544 28.738 0.004 0.000 1.186 135 Q HN 0.706 nan 8.270 nan 0.000 0.399 136 c N 2.228 120.818 118.600 -0.016 0.000 2.848 136 c HA 0.623 5.193 4.570 0.001 0.000 0.317 136 c C -0.343 173.748 174.090 0.002 0.000 1.260 136 c CA -0.877 55.441 56.329 -0.018 0.000 1.656 136 c CB 1.466 43.951 42.510 -0.041 0.000 2.174 136 c HN 0.759 nan 8.230 nan 0.000 0.479 137 L N 2.425 123.654 121.223 0.010 0.000 2.305 137 L HA 0.699 5.039 4.340 0.001 0.000 0.284 137 L C -0.844 176.026 176.870 0.000 0.000 1.013 137 L CA 0.057 54.915 54.840 0.029 0.000 0.819 137 L CB 0.377 42.478 42.059 0.070 0.000 1.227 137 L HN 0.565 nan 8.230 nan 0.000 0.417 138 I N 4.414 124.966 120.570 -0.029 0.000 2.378 138 I HA 0.570 4.741 4.170 0.001 0.000 0.291 138 I C -0.191 175.883 176.117 -0.073 0.000 0.992 138 I CA -0.287 60.983 61.300 -0.050 0.000 1.154 138 I CB 1.767 39.728 38.000 -0.064 0.000 1.315 138 I HN 0.711 nan 8.210 nan 0.000 0.448 139 S N 3.591 119.247 115.700 -0.073 0.000 2.599 139 S HA 1.020 5.490 4.470 0.001 0.000 0.287 139 S C -0.405 174.090 174.600 -0.175 0.000 1.105 139 S CA -0.746 57.347 58.200 -0.178 0.000 0.899 139 S CB 2.492 65.548 63.200 -0.240 0.000 1.100 139 S HN 1.089 nan 8.310 nan 0.000 0.482 140 G N -0.271 108.343 108.800 -0.310 0.000 2.313 140 G HA2 0.355 4.315 3.960 0.001 0.000 0.296 140 G HA3 0.355 4.315 3.960 0.001 0.000 0.296 140 G C -0.854 173.857 174.900 -0.315 0.000 1.356 140 G CA -0.721 44.232 45.100 -0.246 0.000 0.833 140 G HN 0.627 nan 8.290 nan 0.000 0.552 141 W N 0.186 121.474 121.300 -0.020 0.000 2.735 141 W HA 0.261 4.922 4.660 0.000 0.000 0.264 141 W C 1.662 178.220 176.519 0.066 0.000 1.233 141 W CA 0.630 57.944 57.345 -0.052 0.000 1.408 141 W CB 0.175 29.473 29.460 -0.271 0.000 1.038 141 W HN 0.877 nan 8.180 nan 0.000 0.603 142 G N 1.770 110.792 108.800 0.370 0.000 2.825 142 G HA2 -0.210 3.750 3.960 0.001 0.000 0.241 142 G HA3 -0.210 3.750 3.960 0.001 0.000 0.241 142 G C 0.084 174.981 174.900 -0.006 0.000 1.239 142 G CA -0.226 45.065 45.100 0.319 0.000 0.859 142 G HN 0.050 nan 8.290 nan 0.000 0.598 143 N N -0.793 117.667 118.700 -0.401 0.000 2.131 143 N HA -0.087 4.654 4.740 0.001 0.000 0.276 143 N C 1.711 177.075 175.510 -0.243 0.000 1.295 143 N CA 1.049 53.719 53.050 -0.633 0.000 0.818 143 N CB 0.600 38.663 38.487 -0.707 0.000 1.049 143 N HN 0.535 nan 8.380 nan 0.000 0.484 144 T N -0.441 113.993 114.554 -0.200 0.000 3.065 144 T HA 0.147 4.497 4.350 0.001 0.000 0.252 144 T C 0.173 174.831 174.700 -0.069 0.000 1.099 144 T CA 0.315 62.358 62.100 -0.094 0.000 1.063 144 T CB 0.164 68.994 68.868 -0.063 0.000 0.948 144 T HN 0.212 nan 8.240 nan 0.000 0.506 145 K N 2.552 122.898 120.400 -0.089 0.000 2.265 145 K HA 0.406 4.726 4.320 0.001 0.000 0.267 145 K C 1.152 177.734 176.600 -0.030 0.000 0.994 145 K CA -0.128 56.130 56.287 -0.048 0.000 0.860 145 K CB 1.741 34.217 32.500 -0.039 0.000 1.099 145 K HN 0.278 nan 8.250 nan 0.000 0.448 146 S N 0.888 116.582 115.700 -0.011 0.000 2.419 146 S HA -0.057 4.413 4.470 0.001 0.000 0.233 146 S C 0.481 175.086 174.600 0.009 0.000 1.016 146 S CA 0.524 58.727 58.200 0.004 0.000 0.974 146 S CB 0.060 63.265 63.200 0.009 0.000 0.786 146 S HN 0.369 nan 8.310 nan 0.000 0.492 147 S N 0.822 116.525 115.700 0.005 0.000 2.496 147 S HA 0.696 5.166 4.470 0.001 0.000 0.221 147 S C -0.003 174.603 174.600 0.009 0.000 1.260 147 S CA -0.373 57.833 58.200 0.010 0.000 1.181 147 S CB 0.843 64.049 63.200 0.010 0.000 1.136 147 S HN 1.125 nan 8.310 nan 0.000 0.467 148 G N 1.381 110.190 108.800 0.014 0.000 2.343 148 G HA2 0.139 4.099 3.960 0.001 0.000 0.562 148 G HA3 0.139 4.099 3.960 0.001 0.000 0.562 148 G C -1.108 173.803 174.900 0.018 0.000 1.269 148 G CA -0.787 44.325 45.100 0.019 0.000 1.011 148 G HN 0.501 nan 8.290 nan 0.000 0.498 149 T N 0.513 115.088 114.554 0.034 0.000 2.930 149 T HA 0.642 4.992 4.350 0.001 0.000 0.313 149 T C -0.426 174.310 174.700 0.059 0.000 1.019 149 T CA 0.312 62.450 62.100 0.064 0.000 1.004 149 T CB 1.254 70.212 68.868 0.150 0.000 0.987 149 T HN 1.360 nan 8.240 nan 0.000 0.456 150 S N 3.396 119.065 115.700 -0.052 0.000 2.620 150 S HA 0.474 4.944 4.470 0.001 0.000 0.244 150 S C -1.394 173.134 174.600 -0.119 0.000 1.192 150 S CA -0.585 57.604 58.200 -0.019 0.000 1.148 150 S CB 0.208 63.395 63.200 -0.022 0.000 1.106 150 S HN 0.573 nan 8.310 nan 0.000 0.474 151 Y N 4.861 125.198 120.300 0.061 0.000 2.454 151 Y HA 0.401 4.952 4.550 0.001 0.000 0.345 151 Y C -1.701 174.247 175.900 0.081 0.000 0.970 151 Y CA -1.682 56.468 58.100 0.082 0.000 1.204 151 Y CB 0.713 39.227 38.460 0.092 0.000 1.122 151 Y HN 0.508 nan 8.280 nan 0.000 0.514 152 P HA 0.114 nan 4.420 nan 0.000 0.274 152 P C -0.227 177.190 177.300 0.195 0.000 1.237 152 P CA -0.197 62.987 63.100 0.140 0.000 0.793 152 P CB 1.449 33.201 31.700 0.087 0.000 0.977 153 D N -0.802 119.696 120.400 0.163 0.000 2.392 153 D HA 0.046 4.687 4.640 0.001 0.000 0.206 153 D C 0.700 177.171 176.300 0.285 0.000 1.046 153 D CA 0.469 54.581 54.000 0.185 0.000 0.865 153 D CB 0.419 41.279 40.800 0.100 0.000 0.969 153 D HN 0.234 nan 8.370 nan 0.000 0.509 154 V N -0.997 119.056 119.914 0.231 0.000 2.973 154 V HA 0.361 4.482 4.120 0.001 0.000 0.314 154 V C 0.437 176.520 176.094 -0.019 0.000 1.066 154 V CA -1.100 61.323 62.300 0.205 0.000 1.021 154 V CB 1.875 33.748 31.823 0.083 0.000 1.076 154 V HN -0.088 nan 8.190 nan 0.000 0.462 155 L N 2.814 123.880 121.223 -0.263 0.000 2.499 155 L HA 0.275 4.616 4.340 0.001 0.000 0.273 155 L C 0.132 176.722 176.870 -0.466 0.000 1.195 155 L CA 0.238 54.611 54.840 -0.777 0.000 0.882 155 L CB 0.496 42.154 42.059 -0.670 0.000 1.133 155 L HN 0.791 nan 8.230 nan 0.000 0.483 156 K N 3.584 123.689 120.400 -0.492 0.000 2.221 156 K HA 0.505 4.826 4.320 0.001 0.000 0.243 156 K C -0.954 175.385 176.600 -0.436 0.000 0.968 156 K CA -0.476 55.584 56.287 -0.379 0.000 0.846 156 K CB 2.015 34.366 32.500 -0.249 0.000 1.141 156 K HN 0.537 nan 8.250 nan 0.000 0.434 157 c N 1.287 119.531 118.600 -0.593 0.000 2.707 157 c HA 0.692 5.262 4.570 0.001 0.000 0.313 157 c C -0.961 172.774 174.090 -0.592 0.000 1.209 157 c CA -0.783 55.153 56.329 -0.655 0.000 1.635 157 c CB 1.420 43.383 42.510 -0.910 0.000 2.206 157 c HN 0.751 nan 8.230 nan 0.000 0.485 158 L N 2.388 123.473 121.223 -0.229 0.000 2.482 158 L HA 0.550 4.890 4.340 0.001 0.000 0.263 158 L C -1.140 175.793 176.870 0.105 0.000 0.957 158 L CA -0.222 54.626 54.840 0.013 0.000 0.836 158 L CB 1.358 43.435 42.059 0.031 0.000 1.324 158 L HN 0.637 nan 8.230 nan 0.000 0.406 159 K N 4.264 124.788 120.400 0.206 0.000 2.265 159 K HA 0.873 5.194 4.320 0.001 0.000 0.267 159 K C -1.050 175.633 176.600 0.138 0.000 0.994 159 K CA -0.497 55.881 56.287 0.151 0.000 0.860 159 K CB 1.753 34.350 32.500 0.161 0.000 1.099 159 K HN 0.710 nan 8.250 nan 0.000 0.448 160 A N 4.199 127.048 122.820 0.049 0.000 2.515 160 A HA 0.635 4.956 4.320 0.001 0.000 0.298 160 A C -2.809 174.720 177.584 -0.091 0.000 1.059 160 A CA -1.738 50.263 52.037 -0.060 0.000 0.698 160 A CB 1.296 20.244 19.000 -0.086 0.000 1.289 160 A HN 0.369 nan 8.150 nan 0.000 0.404 161 P HA 0.355 nan 4.420 nan 0.000 0.274 161 P C -0.466 176.800 177.300 -0.058 0.000 1.231 161 P CA -0.049 62.992 63.100 -0.097 0.000 0.790 161 P CB 0.421 32.052 31.700 -0.115 0.000 0.951 162 I N 2.232 122.792 120.570 -0.016 0.000 2.598 162 I HA 0.018 4.189 4.170 0.001 0.000 0.284 162 I C 0.993 177.129 176.117 0.033 0.000 1.140 162 I CA -0.017 61.314 61.300 0.051 0.000 1.420 162 I CB -0.201 37.777 38.000 -0.037 0.000 1.387 162 I HN 0.114 nan 8.210 nan 0.000 0.553 163 L N 5.647 126.916 121.223 0.077 0.000 2.453 163 L HA 0.198 4.538 4.340 0.001 0.000 0.261 163 L C 0.899 177.801 176.870 0.053 0.000 1.179 163 L CA -0.362 54.504 54.840 0.043 0.000 0.813 163 L CB 0.885 42.970 42.059 0.043 0.000 1.110 163 L HN 0.711 nan 8.230 nan 0.000 0.466 164 S N -0.552 115.166 115.700 0.031 0.000 2.579 164 S HA 0.031 4.502 4.470 0.001 0.000 0.275 164 S C 0.507 175.136 174.600 0.049 0.000 1.345 164 S CA -0.734 57.485 58.200 0.032 0.000 1.031 164 S CB 1.017 64.228 63.200 0.019 0.000 0.892 164 S HN 0.567 nan 8.310 nan 0.000 0.529 165 D N 2.007 122.437 120.400 0.051 0.000 2.144 165 D HA -0.059 4.581 4.640 0.001 0.000 0.199 165 D C 2.026 178.358 176.300 0.054 0.000 0.984 165 D CA 1.420 55.459 54.000 0.064 0.000 0.834 165 D CB -0.598 40.236 40.800 0.057 0.000 0.955 165 D HN 0.579 nan 8.370 nan 0.000 0.465 166 S N 0.042 115.765 115.700 0.038 0.000 2.359 166 S HA -0.177 4.294 4.470 0.001 0.000 0.224 166 S C 2.035 176.651 174.600 0.027 0.000 1.035 166 S CA 1.404 59.623 58.200 0.031 0.000 1.018 166 S CB -0.298 62.914 63.200 0.021 0.000 0.876 166 S HN 0.289 nan 8.310 nan 0.000 0.448 167 S N -0.010 115.704 115.700 0.024 0.000 2.402 167 S HA -0.132 4.338 4.470 0.001 0.000 0.229 167 S C 2.116 176.726 174.600 0.016 0.000 1.021 167 S CA 1.243 59.451 58.200 0.014 0.000 0.974 167 S CB -0.709 62.499 63.200 0.013 0.000 0.800 167 S HN 0.649 nan 8.310 nan 0.000 0.484 168 c N 1.327 119.955 118.600 0.046 0.000 2.476 168 c HA 0.181 4.751 4.570 0.001 0.000 0.278 168 c C 2.608 176.763 174.090 0.108 0.000 1.274 168 c CA 1.042 57.418 56.329 0.078 0.000 1.713 168 c CB -1.183 41.387 42.510 0.099 0.000 2.039 168 c HN 0.651 nan 8.230 nan 0.000 0.484 169 K N 1.104 121.561 120.400 0.095 0.000 2.155 169 K HA -0.078 4.243 4.320 0.001 0.000 0.203 169 K C 2.121 178.765 176.600 0.074 0.000 1.052 169 K CA 1.696 58.049 56.287 0.110 0.000 0.948 169 K CB -0.147 32.404 32.500 0.085 0.000 0.728 169 K HN 0.702 nan 8.250 nan 0.000 0.448 170 S N 0.548 116.267 115.700 0.031 0.000 2.453 170 S HA -0.005 4.466 4.470 0.001 0.000 0.231 170 S C 2.126 176.694 174.600 -0.052 0.000 1.005 170 S CA 0.687 58.888 58.200 0.000 0.000 0.949 170 S CB 0.020 63.217 63.200 -0.005 0.000 0.774 170 S HN 0.265 nan 8.310 nan 0.000 0.510 171 A N 0.305 123.059 122.820 -0.110 0.000 2.016 171 A HA 0.284 4.604 4.320 0.001 0.000 0.217 171 A C 0.474 177.751 177.584 -0.511 0.000 1.162 171 A CA 0.333 52.169 52.037 -0.335 0.000 0.662 171 A CB -0.349 18.364 19.000 -0.479 0.000 0.812 171 A HN 0.631 nan 8.150 nan 0.000 0.450 172 Y N 0.008 120.336 120.300 0.047 0.000 2.584 172 Y HA 0.307 4.857 4.550 0.001 0.000 0.358 172 Y C -2.677 173.282 175.900 0.098 0.000 1.028 172 Y CA -2.836 55.326 58.100 0.104 0.000 1.148 172 Y CB 0.619 39.195 38.460 0.193 0.000 1.126 172 Y HN 0.102 nan 8.280 nan 0.000 0.658 173 P HA 0.059 nan 4.420 nan 0.000 0.263 173 P C 1.086 178.456 177.300 0.117 0.000 1.195 173 P CA 1.408 64.576 63.100 0.113 0.000 0.762 173 P CB 0.942 32.681 31.700 0.065 0.000 0.799 174 G N 3.129 111.989 108.800 0.099 0.000 2.179 174 G HA2 -0.317 3.644 3.960 0.001 0.000 0.260 174 G HA3 -0.317 3.644 3.960 0.001 0.000 0.260 174 G C 0.780 175.730 174.900 0.084 0.000 0.977 174 G CA 0.279 45.424 45.100 0.075 0.000 0.641 174 G HN 0.563 nan 8.290 nan 0.000 0.533 175 Q N -0.814 119.074 119.800 0.147 0.000 2.350 175 Q HA 0.345 4.685 4.340 0.001 0.000 0.225 175 Q C 0.765 176.894 176.000 0.214 0.000 0.878 175 Q CA 0.022 55.918 55.803 0.155 0.000 0.935 175 Q CB 0.881 29.762 28.738 0.238 0.000 1.099 175 Q HN 0.518 nan 8.270 nan 0.000 0.527 176 I N 2.543 123.240 120.570 0.212 0.000 2.325 176 I HA 0.142 4.312 4.170 0.001 0.000 0.291 176 I C 0.825 177.021 176.117 0.133 0.000 1.019 176 I CA 0.112 61.528 61.300 0.194 0.000 1.302 176 I CB 0.718 38.822 38.000 0.172 0.000 1.401 176 I HN 0.061 nan 8.210 nan 0.000 0.485 177 T N 1.418 116.050 114.554 0.130 0.000 2.910 177 T HA 0.255 4.606 4.350 0.001 0.000 0.279 177 T C 1.268 176.024 174.700 0.094 0.000 0.989 177 T CA -0.140 62.017 62.100 0.093 0.000 0.968 177 T CB 1.286 70.203 68.868 0.081 0.000 1.135 177 T HN 0.580 nan 8.240 nan 0.000 0.562 178 S N 0.344 116.084 115.700 0.068 0.000 2.469 178 S HA -0.085 4.385 4.470 0.001 0.000 0.238 178 S C 1.168 175.810 174.600 0.070 0.000 0.998 178 S CA 0.473 58.707 58.200 0.055 0.000 0.957 178 S CB -0.647 62.565 63.200 0.021 0.000 0.764 178 S HN 0.723 nan 8.310 nan 0.000 0.514 179 N N 0.769 119.525 118.700 0.095 0.000 2.268 179 N HA 0.352 5.092 4.740 0.001 0.000 0.204 179 N C -0.307 175.340 175.510 0.227 0.000 1.124 179 N CA 0.268 53.404 53.050 0.143 0.000 0.838 179 N CB 0.245 38.833 38.487 0.167 0.000 0.994 179 N HN 0.525 nan 8.380 nan 0.000 0.489 180 M N 0.214 119.936 119.600 0.203 0.000 2.591 180 M HA 0.471 4.952 4.480 0.001 0.000 0.306 180 M C -1.042 175.417 176.300 0.266 0.000 1.190 180 M CA -1.004 54.408 55.300 0.186 0.000 0.889 180 M CB 2.495 35.170 32.600 0.125 0.000 1.728 180 M HN -0.062 nan 8.290 nan 0.000 0.458 181 F N -1.046 118.952 119.950 0.079 0.000 2.664 181 F HA 0.875 5.402 4.527 0.001 0.000 0.317 181 F C -1.596 174.253 175.800 0.082 0.000 1.108 181 F CA -1.105 56.940 58.000 0.075 0.000 0.957 181 F CB 1.044 40.095 39.000 0.085 0.000 1.365 181 F HN 0.499 nan 8.300 nan 0.000 0.475 182 c N 1.786 120.506 118.600 0.200 0.000 2.493 182 c HA 0.937 5.507 4.570 0.001 0.000 0.326 182 c C -0.235 174.020 174.090 0.275 0.000 1.200 182 c CA -0.317 56.064 56.329 0.088 0.000 1.739 182 c CB 0.853 43.396 42.510 0.054 0.000 2.300 182 c HN 1.044 nan 8.230 nan 0.000 0.500 183 A N 2.207 125.200 122.820 0.289 0.000 2.499 183 A HA 0.647 4.967 4.320 0.001 0.000 0.280 183 A C -1.281 176.355 177.584 0.087 0.000 1.135 183 A CA -0.373 51.787 52.037 0.205 0.000 0.744 183 A CB 0.192 19.296 19.000 0.174 0.000 1.213 183 A HN 0.796 nan 8.150 nan 0.000 0.434 184 Y N 2.356 122.681 120.300 0.043 0.000 2.465 184 Y HA 0.173 4.723 4.550 0.001 0.000 0.331 184 Y C 1.377 177.284 175.900 0.012 0.000 1.102 184 Y CA -0.142 57.974 58.100 0.026 0.000 1.358 184 Y CB 0.660 39.133 38.460 0.023 0.000 1.213 184 Y HN 0.635 nan 8.280 nan 0.000 0.525 185 L N 2.436 123.731 121.223 0.121 0.000 2.549 185 L HA -0.161 4.179 4.340 0.001 0.000 0.229 185 L C 1.765 178.668 176.870 0.056 0.000 1.158 185 L CA 1.145 56.019 54.840 0.057 0.000 0.842 185 L CB -0.281 41.798 42.059 0.033 0.000 0.952 185 L HN 0.773 nan 8.230 nan 0.000 0.452 186 E N -0.132 120.123 120.200 0.092 0.000 2.474 186 E HA 0.216 4.567 4.350 0.001 0.000 0.194 186 E C 0.832 177.461 176.600 0.049 0.000 1.041 186 E CA 0.364 56.797 56.400 0.054 0.000 0.874 186 E CB 0.230 29.955 29.700 0.042 0.000 0.914 186 E HN 0.172 nan 8.360 nan 0.000 0.498 187 G N 2.317 111.168 108.800 0.085 0.000 2.981 187 G HA2 -0.285 3.676 3.960 0.001 0.000 0.686 187 G HA3 -0.285 3.676 3.960 0.001 0.000 0.686 187 G C -0.724 174.218 174.900 0.070 0.000 1.068 187 G CA -0.258 44.890 45.100 0.080 0.000 0.806 187 G HN 0.275 nan 8.290 nan 0.000 0.568 188 K N 0.656 121.103 120.400 0.078 0.000 4.845 188 K HA -0.052 4.268 4.320 0.001 0.000 0.562 188 K C -0.243 176.465 176.600 0.180 0.000 1.537 188 K CA 1.666 58.030 56.287 0.128 0.000 1.210 188 K CB -0.138 32.463 32.500 0.169 0.000 1.864 188 K HN 1.030 nan 8.250 nan 0.000 0.275 189 D N 0.357 120.828 120.400 0.118 0.000 2.653 189 D HA 0.259 4.900 4.640 0.001 0.000 0.258 189 D C -1.490 174.858 176.300 0.081 0.000 1.252 189 D CA -0.380 53.684 54.000 0.107 0.000 0.777 189 D CB 1.577 42.425 40.800 0.079 0.000 1.339 189 D HN 0.291 nan 8.370 nan 0.000 0.422 190 S N 0.433 116.190 115.700 0.094 0.000 2.532 190 S HA 0.564 5.034 4.470 0.001 0.000 0.318 190 S C -0.260 174.362 174.600 0.036 0.000 1.083 190 S CA -0.734 57.515 58.200 0.082 0.000 1.131 190 S CB -0.043 63.242 63.200 0.142 0.000 0.973 190 S HN 0.755 nan 8.310 nan 0.000 0.468 191 c N 4.299 122.920 118.600 0.035 0.000 2.446 191 c HA 0.632 5.203 4.570 0.001 0.000 0.329 191 c C 0.542 174.668 174.090 0.060 0.000 1.166 191 c CA -0.289 56.060 56.329 0.034 0.000 1.341 191 c CB -0.032 42.496 42.510 0.029 0.000 1.970 191 c HN 1.088 nan 8.230 nan 0.000 0.452 192 Q N 2.691 122.550 119.800 0.099 0.000 2.332 192 Q HA -0.208 4.132 4.340 0.001 0.000 0.222 192 Q C 1.149 177.249 176.000 0.168 0.000 0.758 192 Q CA 1.516 57.414 55.803 0.158 0.000 1.355 192 Q CB -1.623 27.209 28.738 0.156 0.000 1.705 192 Q HN 1.184 nan 8.270 nan 0.000 0.638 193 G N -0.087 108.786 108.800 0.121 0.000 3.042 193 G HA2 0.221 4.182 3.960 0.001 0.000 0.212 193 G HA3 0.221 4.182 3.960 0.001 0.000 0.212 193 G C -0.183 174.803 174.900 0.143 0.000 1.166 193 G CA 0.543 45.697 45.100 0.090 0.000 0.767 193 G HN 0.282 nan 8.290 nan 0.000 0.546 194 D N -0.748 119.775 120.400 0.205 0.000 3.488 194 D HA -0.101 4.540 4.640 0.001 0.000 0.119 194 D C -0.164 176.277 176.300 0.235 0.000 0.791 194 D CA -0.236 53.924 54.000 0.266 0.000 2.021 194 D CB -1.111 39.859 40.800 0.283 0.000 0.649 194 D HN -0.019 nan 8.370 nan 0.000 0.901 195 S N 0.538 116.393 115.700 0.258 0.000 2.573 195 S HA 0.402 4.872 4.470 0.001 0.000 0.297 195 S C 1.717 176.401 174.600 0.141 0.000 1.280 195 S CA 1.433 59.811 58.200 0.297 0.000 1.061 195 S CB 0.873 64.354 63.200 0.468 0.000 0.812 195 S HN 0.989 nan 8.310 nan 0.000 0.500 196 G N 2.420 111.275 108.800 0.092 0.000 2.199 196 G HA2 -0.193 3.767 3.960 0.001 0.000 0.254 196 G HA3 -0.193 3.767 3.960 0.001 0.000 0.254 196 G C 0.402 175.352 174.900 0.083 0.000 0.982 196 G CA -0.053 45.050 45.100 0.006 0.000 0.632 196 G HN 1.125 nan 8.290 nan 0.000 0.529 197 G N 0.553 109.433 108.800 0.133 0.000 2.572 197 G HA2 0.606 4.566 3.960 0.001 0.000 0.261 197 G HA3 0.606 4.566 3.960 0.001 0.000 0.261 197 G C -1.999 172.982 174.900 0.135 0.000 1.197 197 G CA -0.470 44.712 45.100 0.138 0.000 0.870 197 G HN 0.271 nan 8.290 nan 0.000 0.548 198 P HA 0.308 nan 4.420 nan 0.000 0.278 198 P C -0.615 176.727 177.300 0.070 0.000 1.238 198 P CA -0.455 62.727 63.100 0.137 0.000 0.794 198 P CB 1.579 33.431 31.700 0.254 0.000 0.955 199 V N 3.253 123.186 119.914 0.032 0.000 2.376 199 V HA 0.259 4.380 4.120 0.001 0.000 0.287 199 V C 0.093 176.188 176.094 0.002 0.000 1.015 199 V CA -0.643 61.634 62.300 -0.037 0.000 0.834 199 V CB 1.753 33.494 31.823 -0.136 0.000 1.001 199 V HN 0.235 nan 8.190 nan 0.000 0.428 200 V N 4.044 123.956 119.914 -0.004 0.000 2.417 200 V HA 0.499 4.619 4.120 0.001 0.000 0.291 200 V C -0.272 175.801 176.094 -0.035 0.000 1.024 200 V CA -0.294 61.982 62.300 -0.040 0.000 0.861 200 V CB 1.714 33.503 31.823 -0.058 0.000 0.985 200 V HN 0.991 nan 8.190 nan 0.000 0.436 201 c N 2.708 121.274 118.600 -0.057 0.000 2.397 201 c HA 0.522 5.093 4.570 0.001 0.000 0.325 201 c C 0.895 174.953 174.090 -0.053 0.000 1.201 201 c CA -0.776 55.521 56.329 -0.054 0.000 1.377 201 c CB 0.665 43.126 42.510 -0.082 0.000 2.038 201 c HN 1.021 nan 8.230 nan 0.000 0.457 202 S N 1.329 117.007 115.700 -0.036 0.000 3.581 202 S HA -0.131 4.340 4.470 0.001 0.000 0.354 202 S C 1.212 175.790 174.600 -0.038 0.000 1.059 202 S CA 1.703 59.884 58.200 -0.032 0.000 1.060 202 S CB -1.488 61.691 63.200 -0.036 0.000 0.908 202 S HN 2.423 nan 8.310 nan 0.000 0.475 203 G N -1.075 107.700 108.800 -0.043 0.000 2.159 203 G HA2 -0.312 3.649 3.960 0.001 0.000 0.256 203 G HA3 -0.312 3.649 3.960 0.001 0.000 0.256 203 G C -0.066 174.774 174.900 -0.101 0.000 0.977 203 G CA 0.958 46.022 45.100 -0.060 0.000 0.652 203 G HN 0.686 nan 8.290 nan 0.000 0.531 210 Q N 2.189 121.991 119.800 0.003 0.000 2.396 210 Q HA 0.485 4.825 4.340 0.001 0.000 0.220 210 Q C 0.639 176.761 176.000 0.203 0.000 0.900 210 Q CA 0.835 56.651 55.803 0.022 0.000 0.925 210 Q CB 1.703 30.367 28.738 -0.123 0.000 1.065 210 Q HN 0.737 nan 8.270 nan 0.000 0.535 211 G N 0.336 109.283 108.800 0.245 0.000 2.619 211 G HA2 0.686 4.646 3.960 0.001 0.000 0.296 211 G HA3 0.686 4.646 3.960 0.001 0.000 0.296 211 G C -1.238 173.785 174.900 0.205 0.000 1.334 211 G CA -0.545 44.782 45.100 0.377 0.000 0.934 211 G HN 0.013 nan 8.290 nan 0.000 0.476 212 I N 0.833 121.534 120.570 0.220 0.000 2.466 212 I HA 0.222 4.392 4.170 0.001 0.000 0.289 212 I C -0.117 176.162 176.117 0.269 0.000 1.026 212 I CA -1.078 60.337 61.300 0.192 0.000 1.078 212 I CB 2.430 40.509 38.000 0.133 0.000 1.249 212 I HN 0.121 nan 8.210 nan 0.000 0.429 213 V N 5.188 125.277 119.914 0.291 0.000 2.420 213 V HA -0.045 4.076 4.120 0.001 0.000 0.274 213 V C 0.961 177.189 176.094 0.225 0.000 1.003 213 V CA 0.716 63.190 62.300 0.290 0.000 1.092 213 V CB 0.464 32.446 31.823 0.265 0.000 1.002 213 V HN 0.979 nan 8.190 nan 0.000 0.473 214 S N 5.595 121.349 115.700 0.090 0.000 2.738 214 S HA 0.302 4.772 4.470 0.001 0.000 0.216 214 S C 0.226 174.944 174.600 0.197 0.000 0.968 214 S CA 0.116 58.460 58.200 0.239 0.000 0.879 214 S CB 0.453 63.777 63.200 0.207 0.000 0.837 214 S HN 0.869 nan 8.310 nan 0.000 0.622 215 W N -0.475 120.691 121.300 -0.224 0.000 2.874 215 W HA 0.634 5.294 4.660 0.001 0.000 0.403 215 W C -0.874 175.471 176.519 -0.290 0.000 1.144 215 W CA -0.605 56.589 57.345 -0.251 0.000 1.175 215 W CB 0.430 29.736 29.460 -0.256 0.000 1.483 215 W HN 0.620 nan 8.180 nan 0.000 0.591 216 G N 1.166 109.975 108.800 0.015 0.000 2.030 216 G HA2 0.373 4.333 3.960 0.001 0.000 0.309 216 G HA3 0.373 4.333 3.960 0.001 0.000 0.309 216 G C -1.259 173.737 174.900 0.161 0.000 1.668 216 G CA -0.130 44.874 45.100 -0.160 0.000 0.926 216 G HN 0.688 nan 8.290 nan 0.000 0.652 220 c N -0.255 118.380 118.600 0.058 0.000 3.861 220 c HA 0.707 5.278 4.570 0.001 0.000 0.356 220 c C -0.486 173.626 174.090 0.037 0.000 2.866 220 c CA -0.027 56.328 56.329 0.044 0.000 1.551 220 c CB -0.521 42.009 42.510 0.033 0.000 2.907 220 c HN 0.758 nan 8.230 nan 0.000 0.387 221 Q N 0.505 120.325 119.800 0.033 0.000 2.889 221 Q HA 0.205 4.545 4.340 0.001 0.000 0.262 221 Q C -1.070 174.935 176.000 0.008 0.000 0.966 221 Q CA -0.314 55.501 55.803 0.019 0.000 0.858 221 Q CB 0.695 29.444 28.738 0.019 0.000 1.845 221 Q HN 0.335 nan 8.270 nan 0.000 0.464 222 K N 2.179 122.580 120.400 0.002 0.000 2.395 222 K HA 0.100 4.421 4.320 0.001 0.000 0.283 222 K C -0.468 176.114 176.600 -0.029 0.000 1.068 222 K CA 0.594 56.879 56.287 -0.003 0.000 1.039 222 K CB -0.044 32.455 32.500 -0.002 0.000 0.924 222 K HN 0.659 nan 8.250 nan 0.000 0.468 223 N N 3.151 121.830 118.700 -0.036 0.000 2.776 223 N HA -0.142 4.598 4.740 0.001 0.000 0.249 223 N C -1.340 174.067 175.510 -0.172 0.000 1.111 223 N CA 0.764 53.762 53.050 -0.085 0.000 0.711 223 N CB -0.282 38.153 38.487 -0.087 0.000 1.065 223 N HN 0.575 nan 8.380 nan 0.000 0.556 224 K N 0.175 120.502 120.400 -0.122 0.000 2.687 224 K HA 0.350 4.671 4.320 0.001 0.000 0.197 224 K C -2.364 174.231 176.600 -0.008 0.000 1.049 224 K CA -1.231 54.968 56.287 -0.147 0.000 1.030 224 K CB 1.941 34.412 32.500 -0.048 0.000 1.261 224 K HN 0.068 nan 8.250 nan 0.000 0.565 225 P HA 0.040 nan 4.420 nan 0.000 0.275 225 P C 0.516 177.800 177.300 -0.026 0.000 1.270 225 P CA -0.247 62.867 63.100 0.023 0.000 0.791 225 P CB 0.568 32.279 31.700 0.017 0.000 1.089 226 G N -1.025 107.712 108.800 -0.104 0.000 2.467 226 G HA2 0.460 4.421 3.960 0.001 0.000 0.257 226 G HA3 0.460 4.421 3.960 0.001 0.000 0.257 226 G C -0.889 173.522 174.900 -0.816 0.000 1.227 226 G CA -0.343 44.501 45.100 -0.427 0.000 0.835 226 G HN 0.301 nan 8.290 nan 0.000 0.556 227 V N 2.142 121.318 119.914 -1.230 0.000 2.409 227 V HA 0.436 4.556 4.120 0.001 0.000 0.291 227 V C -1.072 174.255 176.094 -1.279 0.000 1.020 227 V CA -0.761 60.753 62.300 -1.310 0.000 0.848 227 V CB 0.691 31.401 31.823 -1.856 0.000 0.990 227 V HN 0.632 nan 8.190 nan 0.000 0.430 228 Y N 0.877 120.778 120.300 -0.665 0.000 2.485 228 Y HA 0.526 5.076 4.550 0.001 0.000 0.345 228 Y C 0.858 176.556 175.900 -0.337 0.000 0.998 228 Y CA -0.990 56.752 58.100 -0.595 0.000 1.059 228 Y CB 1.727 39.545 38.460 -1.071 0.000 1.234 228 Y HN 0.533 nan 8.280 nan 0.000 0.461 229 T N 2.666 117.268 114.554 0.080 0.000 2.834 229 T HA 0.050 4.401 4.350 0.001 0.000 0.298 229 T C 0.171 175.097 174.700 0.376 0.000 0.966 229 T CA -0.545 61.674 62.100 0.200 0.000 1.141 229 T CB 0.106 69.050 68.868 0.127 0.000 0.905 229 T HN 0.418 nan 8.240 nan 0.000 0.535 230 K N 4.281 124.960 120.400 0.465 0.000 2.111 230 K HA 0.158 4.479 4.320 0.001 0.000 0.249 230 K C 1.072 177.904 176.600 0.387 0.000 1.157 230 K CA -0.297 56.287 56.287 0.495 0.000 1.048 230 K CB -0.295 32.419 32.500 0.358 0.000 1.498 230 K HN 0.405 nan 8.250 nan 0.000 0.344 231 V N 2.706 122.843 119.914 0.373 0.000 2.453 231 V HA -0.366 3.755 4.120 0.001 0.000 0.252 231 V C 2.291 178.537 176.094 0.253 0.000 1.068 231 V CA 1.981 64.496 62.300 0.359 0.000 1.070 231 V CB -1.099 30.862 31.823 0.230 0.000 0.664 231 V HN 0.978 nan 8.190 nan 0.000 0.461 232 c N -0.026 118.646 118.600 0.121 0.000 2.430 232 c HA -0.025 4.546 4.570 0.001 0.000 0.288 232 c C 2.131 176.210 174.090 -0.018 0.000 1.448 232 c CA 0.465 56.816 56.329 0.037 0.000 1.784 232 c CB -1.710 40.789 42.510 -0.018 0.000 1.776 232 c HN 0.573 nan 8.230 nan 0.000 0.547 233 N N -0.173 118.464 118.700 -0.105 0.000 2.422 233 N HA 0.088 4.829 4.740 0.001 0.000 0.181 233 N C 0.685 175.930 175.510 -0.441 0.000 1.080 233 N CA 0.861 53.702 53.050 -0.347 0.000 0.893 233 N CB -0.284 37.853 38.487 -0.583 0.000 0.973 233 N HN 0.738 nan 8.380 nan 0.000 0.456 234 Y N -0.977 119.389 120.300 0.111 0.000 2.481 234 Y HA 0.263 4.814 4.550 0.001 0.000 0.247 234 Y C 1.822 177.871 175.900 0.248 0.000 1.151 234 Y CA -0.256 57.972 58.100 0.214 0.000 1.238 234 Y CB 0.189 38.800 38.460 0.252 0.000 1.179 234 Y HN -0.203 nan 8.280 nan 0.000 0.524 235 V N -0.831 119.219 119.914 0.226 0.000 2.343 235 V HA -0.282 3.838 4.120 0.001 0.000 0.247 235 V C 2.117 178.276 176.094 0.110 0.000 1.051 235 V CA 2.377 64.764 62.300 0.145 0.000 1.036 235 V CB -0.649 31.218 31.823 0.073 0.000 0.654 235 V HN 0.356 nan 8.190 nan 0.000 0.451 236 S N -1.351 114.420 115.700 0.118 0.000 2.368 236 S HA -0.262 4.209 4.470 0.001 0.000 0.225 236 S C 1.499 176.175 174.600 0.125 0.000 1.030 236 S CA 1.847 60.103 58.200 0.093 0.000 0.999 236 S CB -0.488 62.766 63.200 0.090 0.000 0.844 236 S HN 0.784 nan 8.310 nan 0.000 0.459 237 W N 2.328 123.670 121.300 0.071 0.000 2.335 237 W HA -0.099 4.562 4.660 0.001 0.000 0.311 237 W C 1.731 178.263 176.519 0.022 0.000 1.213 237 W CA 1.138 58.534 57.345 0.085 0.000 1.274 237 W CB -0.579 29.021 29.460 0.233 0.000 1.148 237 W HN 0.202 nan 8.180 nan 0.000 0.498 238 I N 0.609 121.126 120.570 -0.088 0.000 2.226 238 I HA -0.323 3.847 4.170 0.001 0.000 0.245 238 I C 2.390 178.255 176.117 -0.421 0.000 1.100 238 I CA 1.691 62.756 61.300 -0.392 0.000 1.374 238 I CB -0.630 37.320 38.000 -0.084 0.000 1.057 238 I HN -0.050 nan 8.210 nan 0.000 0.413 239 K N 0.376 120.636 120.400 -0.233 0.000 2.025 239 K HA -0.188 4.132 4.320 0.001 0.000 0.207 239 K C 2.202 178.649 176.600 -0.255 0.000 1.049 239 K CA 1.282 57.436 56.287 -0.221 0.000 0.933 239 K CB -0.179 32.254 32.500 -0.112 0.000 0.714 239 K HN 0.359 nan 8.250 nan 0.000 0.438 240 Q N -0.006 119.661 119.800 -0.221 0.000 2.084 240 Q HA -0.124 4.216 4.340 0.001 0.000 0.202 240 Q C 2.069 177.891 176.000 -0.295 0.000 0.978 240 Q CA 1.764 57.450 55.803 -0.195 0.000 0.844 240 Q CB -0.052 28.619 28.738 -0.111 0.000 0.898 240 Q HN 0.315 nan 8.270 nan 0.000 0.426 241 T N 1.764 116.019 114.554 -0.498 0.000 2.777 241 T HA -0.105 4.245 4.350 0.001 0.000 0.266 241 T C 1.958 176.295 174.700 -0.605 0.000 1.040 241 T CA 1.316 63.071 62.100 -0.576 0.000 1.141 241 T CB -0.266 68.019 68.868 -0.973 0.000 0.868 241 T HN 0.463 nan 8.240 nan 0.000 0.444 242 I N 0.256 120.338 120.570 -0.815 0.000 2.394 242 I HA 0.039 4.209 4.170 0.001 0.000 0.251 242 I C 2.594 178.440 176.117 -0.452 0.000 1.136 242 I CA 1.296 61.932 61.300 -1.107 0.000 1.425 242 I CB -0.574 36.540 38.000 -1.478 0.000 1.079 242 I HN 0.108 nan 8.210 nan 0.000 0.425 243 A N 0.914 123.557 122.820 -0.296 0.000 2.014 243 A HA -0.015 4.305 4.320 0.001 0.000 0.218 243 A C 2.249 179.797 177.584 -0.061 0.000 1.163 243 A CA 1.591 53.552 52.037 -0.126 0.000 0.652 243 A CB -0.540 18.394 19.000 -0.109 0.000 0.808 243 A HN 0.532 nan 8.150 nan 0.000 0.449 244 S N 0.065 115.713 115.700 -0.088 0.000 2.556 244 S HA 0.166 4.636 4.470 0.001 0.000 0.216 244 S C 0.479 175.093 174.600 0.023 0.000 0.970 244 S CA -0.439 57.742 58.200 -0.033 0.000 0.912 244 S CB -0.078 63.090 63.200 -0.053 0.000 0.790 244 S HN 0.592 nan 8.310 nan 0.000 0.504 245 N N 0.000 118.748 118.700 0.080 0.000 1.763 245 N HA 0.000 4.740 4.740 0.001 0.000 0.220 245 N CA 0.000 53.180 53.050 0.216 0.000 0.885 245 N CB 0.000 38.664 38.487 0.295 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667