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 1n3x_1_A DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YXXGXXDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDEA LKDAQTRITK 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.565 176.600 -0.059 0.000 0.988 1 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 1 K CB 0.000 32.463 32.500 -0.061 0.000 1.064 2 I N 2.868 123.396 120.570 -0.070 0.000 2.598 2 I HA 0.013 4.222 4.170 0.066 0.000 0.284 2 I C 0.493 176.580 176.117 -0.051 0.000 1.140 2 I CA 0.106 61.363 61.300 -0.071 0.000 1.420 2 I CB 0.470 38.419 38.000 -0.086 0.000 1.387 2 I HN 0.433 nan 8.210 nan 0.000 0.553 3 E N 6.150 126.324 120.200 -0.043 0.000 2.481 3 E HA -0.079 4.310 4.350 0.066 0.000 0.263 3 E C -0.307 176.276 176.600 -0.028 0.000 0.992 3 E CA 0.433 56.815 56.400 -0.031 0.000 0.938 3 E CB 0.516 30.201 29.700 -0.025 0.000 0.933 3 E HN 0.513 nan 8.360 nan 0.000 0.453 4 E N 2.079 122.267 120.200 -0.020 0.000 2.204 4 E HA 0.442 4.832 4.350 0.066 0.000 0.276 4 E C 0.086 176.681 176.600 -0.009 0.000 0.974 4 E CA 0.083 56.474 56.400 -0.015 0.000 0.815 4 E CB 0.806 30.498 29.700 -0.013 0.000 1.119 4 E HN 0.739 nan 8.360 nan 0.000 0.393 5 G N 3.534 112.333 108.800 -0.002 0.000 2.157 5 G HA2 -0.248 3.751 3.960 0.066 0.000 0.239 5 G HA3 -0.248 3.751 3.960 0.066 0.000 0.239 5 G C -0.226 174.679 174.900 0.007 0.000 0.982 5 G CA 0.614 45.716 45.100 0.004 0.000 0.650 5 G HN 0.612 nan 8.290 nan 0.000 0.527 6 K N -1.198 119.204 120.400 0.003 0.000 2.533 6 K HA 0.852 5.212 4.320 0.066 0.000 0.284 6 K C -1.268 175.318 176.600 -0.023 0.000 1.025 6 K CA -1.335 54.952 56.287 -0.000 0.000 0.900 6 K CB 1.431 33.926 32.500 -0.008 0.000 1.519 6 K HN 0.192 nan 8.250 nan 0.000 0.432 7 L N 1.825 123.017 121.223 -0.052 0.000 2.376 7 L HA 0.493 4.872 4.340 0.066 0.000 0.275 7 L C -1.178 175.628 176.870 -0.106 0.000 0.987 7 L CA -1.271 53.501 54.840 -0.113 0.000 0.828 7 L CB 2.070 43.984 42.059 -0.242 0.000 1.249 7 L HN 0.524 nan 8.230 nan 0.000 0.409 8 V N 5.873 125.738 119.914 -0.082 0.000 2.417 8 V HA 0.586 4.746 4.120 0.066 0.000 0.291 8 V C -0.337 175.742 176.094 -0.025 0.000 1.024 8 V CA -0.230 62.049 62.300 -0.036 0.000 0.861 8 V CB 1.636 33.439 31.823 -0.033 0.000 0.985 8 V HN 0.564 nan 8.190 nan 0.000 0.436 9 I N 6.418 127.035 120.570 0.079 0.000 2.530 9 I HA 0.495 4.704 4.170 0.066 0.000 0.297 9 I C -1.179 175.199 176.117 0.435 0.000 1.011 9 I CA -0.518 60.898 61.300 0.192 0.000 1.107 9 I CB 2.072 40.177 38.000 0.174 0.000 1.285 9 I HN 0.545 nan 8.210 nan 0.000 0.436 10 W N 6.767 128.169 121.300 0.169 0.000 2.532 10 W HA 0.713 5.416 4.660 0.072 0.000 0.321 10 W C -0.554 176.120 176.519 0.259 0.000 1.037 10 W CA -0.978 56.464 57.345 0.161 0.000 1.220 10 W CB 1.433 30.969 29.460 0.126 0.000 1.361 10 W HN 0.196 nan 8.180 nan 0.000 0.468 11 I N 3.260 124.046 120.570 0.359 0.000 2.827 11 I HA 0.283 4.493 4.170 0.066 0.000 0.298 11 I C -0.325 175.948 176.117 0.260 0.000 1.235 11 I CA -0.798 60.678 61.300 0.294 0.000 1.021 11 I CB 1.723 39.730 38.000 0.012 0.000 1.259 11 I HN 0.268 nan 8.210 nan 0.000 0.427 12 N N 3.386 122.266 118.700 0.299 0.000 2.416 12 N HA 0.181 4.960 4.740 0.066 0.000 0.246 12 N C 1.081 176.678 175.510 0.145 0.000 1.260 12 N CA 1.185 54.388 53.050 0.255 0.000 0.897 12 N CB 1.454 40.064 38.487 0.205 0.000 1.110 12 N HN 0.743 nan 8.380 nan 0.000 0.439 13 G N 0.691 109.551 108.800 0.100 0.000 2.498 13 G HA2 -0.230 3.769 3.960 0.066 0.000 0.219 13 G HA3 -0.230 3.769 3.960 0.066 0.000 0.219 13 G C 0.542 175.494 174.900 0.088 0.000 1.119 13 G CA 0.955 46.068 45.100 0.021 0.000 0.766 13 G HN 0.831 nan 8.290 nan 0.000 0.552 14 D N -0.615 119.813 120.400 0.046 0.000 2.319 14 D HA 0.122 4.802 4.640 0.066 0.000 0.230 14 D C 0.888 177.184 176.300 -0.007 0.000 1.094 14 D CA 0.098 54.102 54.000 0.007 0.000 0.856 14 D CB 0.298 41.077 40.800 -0.035 0.000 0.915 14 D HN 0.006 nan 8.370 nan 0.000 0.517 15 K N -0.232 120.184 120.400 0.027 0.000 2.288 15 K HA 0.580 4.939 4.320 0.066 0.000 0.234 15 K C 0.790 177.342 176.600 -0.080 0.000 1.037 15 K CA -0.875 55.406 56.287 -0.011 0.000 0.914 15 K CB 1.026 33.528 32.500 0.003 0.000 1.197 15 K HN 0.002 nan 8.250 nan 0.000 0.471 16 G N 1.690 110.421 108.800 -0.115 0.000 3.541 16 G HA2 0.090 4.089 3.960 0.066 0.000 0.253 16 G HA3 0.090 4.089 3.960 0.066 0.000 0.253 16 G C 0.830 175.606 174.900 -0.207 0.000 1.017 16 G CA -0.169 44.804 45.100 -0.211 0.000 1.832 16 G HN 0.577 nan 8.290 nan 0.000 0.649 17 Y N -0.250 119.992 120.300 -0.096 0.000 2.207 17 Y HA -0.198 4.390 4.550 0.063 0.000 0.287 17 Y C 2.092 177.976 175.900 -0.026 0.000 1.156 17 Y CA 1.391 59.449 58.100 -0.070 0.000 1.182 17 Y CB -0.713 37.717 38.460 -0.049 0.000 0.979 17 Y HN 0.347 nan 8.280 nan 0.000 0.521 18 N N 0.631 119.138 118.700 -0.321 0.000 2.120 18 N HA -0.098 4.682 4.740 0.066 0.000 0.188 18 N C 2.203 177.685 175.510 -0.047 0.000 1.024 18 N CA 1.327 54.311 53.050 -0.110 0.000 0.852 18 N CB -0.576 37.775 38.487 -0.227 0.000 1.003 18 N HN 0.569 nan 8.380 nan 0.000 0.424 19 G N 0.822 109.567 108.800 -0.093 0.000 2.408 19 G HA2 -0.194 3.805 3.960 0.066 0.000 0.217 19 G HA3 -0.194 3.805 3.960 0.066 0.000 0.217 19 G C 1.436 176.342 174.900 0.011 0.000 1.150 19 G CA 0.307 45.386 45.100 -0.036 0.000 0.776 19 G HN 0.146 nan 8.290 nan 0.000 0.542 20 L N 1.290 122.520 121.223 0.011 0.000 2.093 20 L HA 0.192 4.572 4.340 0.066 0.000 0.208 20 L C 3.040 179.985 176.870 0.124 0.000 1.085 20 L CA 1.901 56.776 54.840 0.059 0.000 0.755 20 L CB -0.571 41.486 42.059 -0.005 0.000 0.904 20 L HN 0.222 nan 8.230 nan 0.000 0.435 21 A N -0.947 121.937 122.820 0.105 0.000 1.940 21 A HA -0.184 4.176 4.320 0.066 0.000 0.219 21 A C 2.144 179.795 177.584 0.112 0.000 1.176 21 A CA 1.614 53.718 52.037 0.113 0.000 0.631 21 A CB -0.508 18.562 19.000 0.118 0.000 0.814 21 A HN 0.503 nan 8.150 nan 0.000 0.446 22 E N -0.060 120.195 120.200 0.093 0.000 2.058 22 E HA -0.137 4.253 4.350 0.066 0.000 0.194 22 E C 2.216 178.895 176.600 0.133 0.000 0.997 22 E CA 1.487 57.941 56.400 0.090 0.000 0.801 22 E CB -0.696 29.039 29.700 0.059 0.000 0.746 22 E HN 0.408 nan 8.360 nan 0.000 0.450 23 V N 0.880 120.889 119.914 0.158 0.000 2.407 23 V HA -0.188 3.972 4.120 0.066 0.000 0.248 23 V C 2.395 178.706 176.094 0.361 0.000 1.055 23 V CA 1.861 64.296 62.300 0.224 0.000 1.049 23 V CB -1.094 30.835 31.823 0.175 0.000 0.662 23 V HN 0.317 nan 8.190 nan 0.000 0.455 24 G N -0.053 108.945 108.800 0.330 0.000 2.418 24 G HA2 -0.231 3.769 3.960 0.066 0.000 0.217 24 G HA3 -0.231 3.769 3.960 0.066 0.000 0.217 24 G C 1.660 176.687 174.900 0.212 0.000 1.158 24 G CA 0.782 46.034 45.100 0.253 0.000 0.771 24 G HN 0.487 nan 8.290 nan 0.000 0.545 25 K N 0.223 120.719 120.400 0.160 0.000 2.057 25 K HA -0.044 4.316 4.320 0.066 0.000 0.207 25 K C 2.407 179.086 176.600 0.131 0.000 1.049 25 K CA 1.245 57.603 56.287 0.118 0.000 0.931 25 K CB -0.123 32.432 32.500 0.092 0.000 0.714 25 K HN 0.257 nan 8.250 nan 0.000 0.440 26 K N 0.423 120.929 120.400 0.176 0.000 2.097 26 K HA -0.160 4.199 4.320 0.066 0.000 0.206 26 K C 1.970 178.692 176.600 0.204 0.000 1.049 26 K CA 1.084 57.488 56.287 0.195 0.000 0.933 26 K CB -0.116 32.531 32.500 0.246 0.000 0.717 26 K HN 0.027 nan 8.250 nan 0.000 0.442 27 F N 2.123 122.071 119.950 -0.003 0.000 2.146 27 F HA -0.123 4.436 4.527 0.055 0.000 0.298 27 F C 2.150 177.871 175.800 -0.132 0.000 1.096 27 F CA 1.705 59.538 58.000 -0.279 0.000 1.275 27 F CB -0.176 38.684 39.000 -0.233 0.000 1.008 27 F HN 0.141 nan 8.300 nan 0.000 0.480 28 E N 0.204 120.396 120.200 -0.014 0.000 2.153 28 E HA -0.220 4.170 4.350 0.066 0.000 0.194 28 E C 2.094 178.634 176.600 -0.100 0.000 0.988 28 E CA 1.177 57.525 56.400 -0.087 0.000 0.811 28 E CB 0.005 29.712 29.700 0.012 0.000 0.746 28 E HN 0.451 nan 8.360 nan 0.000 0.466 29 K N 0.771 121.147 120.400 -0.039 0.000 1.978 29 K HA -0.171 4.188 4.320 0.066 0.000 0.214 29 K C 1.456 178.027 176.600 -0.049 0.000 1.049 29 K CA 1.605 57.881 56.287 -0.019 0.000 0.939 29 K CB -0.217 32.299 32.500 0.027 0.000 0.721 29 K HN 0.226 nan 8.250 nan 0.000 0.441 30 D N -0.267 120.099 120.400 -0.056 0.000 2.538 30 D HA 0.016 4.695 4.640 0.066 0.000 0.234 30 D C 0.305 176.507 176.300 -0.164 0.000 1.191 30 D CA 0.336 54.302 54.000 -0.056 0.000 0.828 30 D CB 0.657 41.478 40.800 0.035 0.000 0.981 30 D HN 0.012 nan 8.370 nan 0.000 0.490 31 T N -2.266 112.126 114.554 -0.271 0.000 3.211 31 T HA 0.326 4.715 4.350 0.066 0.000 0.261 31 T C 1.367 175.934 174.700 -0.222 0.000 0.880 31 T CA 0.211 62.111 62.100 -0.334 0.000 0.903 31 T CB 0.914 69.354 68.868 -0.712 0.000 1.264 31 T HN 0.294 nan 8.240 nan 0.000 0.532 32 G N 1.715 110.402 108.800 -0.189 0.000 2.217 32 G HA2 -0.192 3.808 3.960 0.066 0.000 0.246 32 G HA3 -0.192 3.808 3.960 0.066 0.000 0.246 32 G C 0.029 174.873 174.900 -0.093 0.000 0.990 32 G CA -0.168 44.867 45.100 -0.108 0.000 0.627 32 G HN 0.468 nan 8.290 nan 0.000 0.522 33 I N 2.397 122.885 120.570 -0.136 0.000 2.371 33 I HA 0.285 4.495 4.170 0.066 0.000 0.290 33 I C 1.027 177.149 176.117 0.009 0.000 1.028 33 I CA -0.655 60.618 61.300 -0.045 0.000 1.345 33 I CB 0.988 38.999 38.000 0.017 0.000 1.407 33 I HN 0.435 nan 8.210 nan 0.000 0.501 34 K N 5.482 125.893 120.400 0.017 0.000 2.185 34 K HA 0.622 4.981 4.320 0.066 0.000 0.271 34 K C -1.068 175.542 176.600 0.018 0.000 1.013 34 K CA -0.679 55.622 56.287 0.023 0.000 0.943 34 K CB 1.354 33.860 32.500 0.009 0.000 0.998 34 K HN 0.271 nan 8.250 nan 0.000 0.468 35 V N 2.404 122.319 119.914 0.002 0.000 2.407 35 V HA 0.216 4.375 4.120 0.066 0.000 0.291 35 V C -0.691 175.380 176.094 -0.038 0.000 1.018 35 V CA -0.794 61.459 62.300 -0.078 0.000 0.842 35 V CB 1.668 33.375 31.823 -0.194 0.000 0.996 35 V HN 0.908 nan 8.190 nan 0.000 0.426 36 T N 4.580 119.117 114.554 -0.028 0.000 2.758 36 T HA 0.525 4.914 4.350 0.066 0.000 0.285 36 T C -0.199 174.529 174.700 0.048 0.000 0.981 36 T CA -0.332 61.779 62.100 0.018 0.000 0.965 36 T CB 1.477 70.362 68.868 0.029 0.000 0.927 36 T HN 0.337 nan 8.240 nan 0.000 0.448 37 V N 4.516 124.474 119.914 0.073 0.000 2.394 37 V HA 0.417 4.576 4.120 0.066 0.000 0.282 37 V C 0.154 176.312 176.094 0.106 0.000 1.031 37 V CA -0.627 61.741 62.300 0.115 0.000 0.881 37 V CB 1.279 33.182 31.823 0.133 0.000 0.982 37 V HN 0.848 nan 8.190 nan 0.000 0.451 38 E N 2.835 123.111 120.200 0.128 0.000 2.299 38 E HA 0.632 5.021 4.350 0.066 0.000 0.265 38 E C -1.219 175.305 176.600 -0.127 0.000 0.911 38 E CA -0.818 55.548 56.400 -0.057 0.000 0.789 38 E CB 2.211 31.898 29.700 -0.020 0.000 1.246 38 E HN 0.998 nan 8.360 nan 0.000 0.427 39 H N -1.193 117.685 119.070 -0.320 0.000 2.514 39 H HA 0.308 4.902 4.556 0.064 0.000 0.226 39 H C -2.745 172.375 175.328 -0.346 0.000 1.421 39 H CA -1.954 53.898 56.048 -0.326 0.000 1.394 39 H CB -0.317 29.198 29.762 -0.412 0.000 1.701 39 H HN 0.194 nan 8.280 nan 0.000 0.515 40 P HA 0.097 nan 4.420 nan 0.000 0.272 40 P C -0.376 176.762 177.300 -0.270 0.000 1.240 40 P CA -0.275 62.545 63.100 -0.466 0.000 0.791 40 P CB 1.498 32.767 31.700 -0.717 0.000 0.978 41 D N 1.208 121.492 120.400 -0.193 0.000 2.302 41 D HA 0.044 4.723 4.640 0.066 0.000 0.248 41 D C 0.422 176.651 176.300 -0.120 0.000 1.094 41 D CA -0.042 53.897 54.000 -0.102 0.000 0.897 41 D CB 0.540 41.297 40.800 -0.071 0.000 1.200 41 D HN 0.357 nan 8.370 nan 0.000 0.429 42 K N 0.802 121.159 120.400 -0.071 0.000 3.035 42 K HA -0.227 4.132 4.320 0.066 0.000 0.262 42 K C 1.337 177.845 176.600 -0.154 0.000 1.024 42 K CA 0.019 56.251 56.287 -0.093 0.000 0.748 42 K CB -1.514 30.944 32.500 -0.070 0.000 1.247 42 K HN 0.384 nan 8.250 nan 0.000 0.482 43 L N -0.181 120.924 121.223 -0.197 0.000 2.131 43 L HA -0.132 4.247 4.340 0.066 0.000 0.210 43 L C 2.243 179.020 176.870 -0.155 0.000 1.092 43 L CA 2.009 56.731 54.840 -0.196 0.000 0.759 43 L CB -0.482 41.465 42.059 -0.186 0.000 0.903 43 L HN 0.310 nan 8.230 nan 0.000 0.435 44 E N 0.116 120.001 120.200 -0.524 0.000 2.409 44 E HA -0.247 4.143 4.350 0.066 0.000 0.198 44 E C 1.380 177.885 176.600 -0.159 0.000 1.024 44 E CA 1.316 57.343 56.400 -0.621 0.000 0.861 44 E CB -0.091 28.758 29.700 -1.419 0.000 0.788 44 E HN 0.682 nan 8.360 nan 0.000 0.521 45 E N 0.841 120.973 120.200 -0.114 0.000 2.290 45 E HA 0.117 4.506 4.350 0.066 0.000 0.197 45 E C 1.675 178.276 176.600 0.002 0.000 0.948 45 E CA 0.695 57.075 56.400 -0.033 0.000 0.895 45 E CB 0.273 29.945 29.700 -0.048 0.000 0.865 45 E HN 0.221 nan 8.360 nan 0.000 0.486 46 K N -0.356 120.062 120.400 0.029 0.000 2.062 46 K HA -0.045 4.314 4.320 0.066 0.000 0.205 46 K C 1.920 178.612 176.600 0.153 0.000 1.051 46 K CA 0.825 57.167 56.287 0.091 0.000 0.941 46 K CB -0.241 32.322 32.500 0.106 0.000 0.719 46 K HN 0.057 nan 8.250 nan 0.000 0.440 47 F N 2.850 122.854 119.950 0.089 0.000 2.063 47 F HA -0.200 4.365 4.527 0.063 0.000 0.298 47 F C -1.174 174.453 175.800 -0.288 0.000 1.109 47 F CA 1.433 59.365 58.000 -0.113 0.000 1.212 47 F CB -1.151 37.672 39.000 -0.294 0.000 0.973 47 F HN -0.027 nan 8.300 nan 0.000 0.480 48 P HA -0.199 nan 4.420 nan 0.000 0.216 48 P C 1.367 178.477 177.300 -0.317 0.000 1.150 48 P CA 2.190 65.048 63.100 -0.402 0.000 0.837 48 P CB -0.173 31.449 31.700 -0.129 0.000 0.786 49 Q N -0.680 118.998 119.800 -0.203 0.000 2.049 49 Q HA -0.083 4.296 4.340 0.066 0.000 0.198 49 Q C 2.155 178.044 176.000 -0.184 0.000 0.971 49 Q CA 1.743 57.456 55.803 -0.150 0.000 0.833 49 Q CB -0.748 27.943 28.738 -0.078 0.000 0.896 49 Q HN 0.241 nan 8.270 nan 0.000 0.434 50 V N -2.132 117.659 119.914 -0.205 0.000 2.591 50 V HA 0.049 4.208 4.120 0.066 0.000 0.249 50 V C 2.131 178.023 176.094 -0.336 0.000 1.053 50 V CA 1.372 63.546 62.300 -0.210 0.000 1.068 50 V CB -0.906 30.839 31.823 -0.130 0.000 0.689 50 V HN 0.232 nan 8.190 nan 0.000 0.462 51 A N 0.875 123.353 122.820 -0.570 0.000 1.969 51 A HA 0.185 4.545 4.320 0.066 0.000 0.218 51 A C 2.426 179.765 177.584 -0.408 0.000 1.169 51 A CA 1.818 53.468 52.037 -0.645 0.000 0.635 51 A CB -0.959 17.305 19.000 -1.226 0.000 0.810 51 A HN 0.971 nan 8.150 nan 0.000 0.445 52 A N -0.251 122.361 122.820 -0.347 0.000 2.125 52 A HA -0.025 4.335 4.320 0.066 0.000 0.219 52 A C 1.959 179.442 177.584 -0.169 0.000 1.156 52 A CA 1.997 53.899 52.037 -0.226 0.000 0.671 52 A CB -0.902 17.989 19.000 -0.182 0.000 0.794 52 A HN 0.823 nan 8.150 nan 0.000 0.459 53 T N -5.140 109.312 114.554 -0.171 0.000 3.215 53 T HA 0.453 4.842 4.350 0.066 0.000 0.271 53 T C 1.071 175.696 174.700 -0.126 0.000 1.012 53 T CA 0.836 62.860 62.100 -0.126 0.000 0.899 53 T CB -0.112 68.693 68.868 -0.105 0.000 1.089 53 T HN 1.624 nan 8.240 nan 0.000 0.552 54 G N 0.973 109.681 108.800 -0.153 0.000 2.153 54 G HA2 -0.202 3.798 3.960 0.066 0.000 0.252 54 G HA3 -0.202 3.798 3.960 0.066 0.000 0.252 54 G C -0.244 174.568 174.900 -0.146 0.000 0.994 54 G CA 0.313 45.330 45.100 -0.138 0.000 0.698 54 G HN 0.603 nan 8.290 nan 0.000 0.521 55 D N -0.441 119.851 120.400 -0.180 0.000 2.624 55 D HA 0.678 5.357 4.640 0.066 0.000 0.257 55 D C 0.958 177.104 176.300 -0.257 0.000 1.167 55 D CA 0.826 54.721 54.000 -0.176 0.000 1.086 55 D CB 1.127 41.847 40.800 -0.134 0.000 1.210 55 D HN 1.344 nan 8.370 nan 0.000 0.631 56 G N 0.284 108.925 108.800 -0.266 0.000 2.610 56 G HA2 -0.085 3.915 3.960 0.066 0.000 0.304 56 G HA3 -0.085 3.915 3.960 0.066 0.000 0.304 56 G C -2.841 171.762 174.900 -0.494 0.000 1.309 56 G CA -0.739 44.084 45.100 -0.461 0.000 0.906 56 G HN 0.394 nan 8.290 nan 0.000 0.521 57 P HA 0.336 nan 4.420 nan 0.000 0.278 57 P C -0.046 177.085 177.300 -0.281 0.000 1.266 57 P CA -0.170 62.573 63.100 -0.595 0.000 0.807 57 P CB 1.063 32.150 31.700 -1.021 0.000 1.094 58 D N -0.258 120.035 120.400 -0.178 0.000 2.137 58 D HA 0.074 4.754 4.640 0.066 0.000 0.202 58 D C 0.683 176.945 176.300 -0.063 0.000 0.970 58 D CA 1.359 55.301 54.000 -0.096 0.000 0.837 58 D CB 0.319 41.072 40.800 -0.078 0.000 0.981 58 D HN 0.333 nan 8.370 nan 0.000 0.475 59 I N 1.149 121.689 120.570 -0.050 0.000 2.509 59 I HA 0.356 4.566 4.170 0.066 0.000 0.293 59 I C -0.568 175.580 176.117 0.052 0.000 1.020 59 I CA -0.761 60.547 61.300 0.013 0.000 1.088 59 I CB 3.136 41.203 38.000 0.113 0.000 1.267 59 I HN -0.172 nan 8.210 nan 0.000 0.430 60 I N 5.230 125.786 120.570 -0.024 0.000 2.465 60 I HA 0.478 4.687 4.170 0.066 0.000 0.291 60 I C -1.558 174.733 176.117 0.289 0.000 1.014 60 I CA -0.498 60.851 61.300 0.082 0.000 1.093 60 I CB 1.607 39.349 38.000 -0.431 0.000 1.267 60 I HN 0.333 nan 8.210 nan 0.000 0.431 61 F N 7.944 128.107 119.950 0.355 0.000 2.404 61 F HA 0.536 5.103 4.527 0.067 0.000 0.354 61 F C -0.356 175.764 175.800 0.532 0.000 1.122 61 F CA -0.113 58.119 58.000 0.386 0.000 1.080 61 F CB 1.135 40.299 39.000 0.274 0.000 1.131 61 F HN 0.450 nan 8.300 nan 0.000 0.471 62 W N 1.742 123.219 121.300 0.295 0.000 2.926 62 W HA 0.610 5.306 4.660 0.061 0.000 0.361 62 W C -1.321 175.153 176.519 -0.076 0.000 1.195 62 W CA -1.300 56.155 57.345 0.184 0.000 1.177 62 W CB 1.471 31.137 29.460 0.342 0.000 1.453 62 W HN 0.581 nan 8.180 nan 0.000 0.571 63 A N 1.119 123.678 122.820 -0.436 0.000 2.483 63 A HA 0.067 4.427 4.320 0.066 0.000 0.238 63 A C 0.925 178.380 177.584 -0.214 0.000 1.070 63 A CA 1.155 53.021 52.037 -0.285 0.000 0.770 63 A CB -0.051 18.746 19.000 -0.339 0.000 1.008 63 A HN 0.818 nan 8.150 nan 0.000 0.497 64 H N 0.856 119.748 119.070 -0.298 0.000 2.387 64 H HA -0.156 4.438 4.556 0.064 0.000 0.299 64 H C 1.265 176.511 175.328 -0.137 0.000 1.090 64 H CA 1.446 57.281 56.048 -0.356 0.000 1.332 64 H CB -0.136 29.485 29.762 -0.235 0.000 1.386 64 H HN 0.728 nan 8.280 nan 0.000 0.516 65 D N 0.454 120.307 120.400 -0.911 0.000 2.315 65 D HA -0.209 4.470 4.640 0.066 0.000 0.211 65 D C 1.977 178.156 176.300 -0.202 0.000 0.977 65 D CA 0.910 54.600 54.000 -0.517 0.000 0.894 65 D CB -0.246 40.294 40.800 -0.433 0.000 0.910 65 D HN 0.335 nan 8.370 nan 0.000 0.490 66 R N -0.837 119.599 120.500 -0.108 0.000 2.189 66 R HA 0.131 4.510 4.340 0.066 0.000 0.203 66 R C 1.767 177.832 176.300 -0.392 0.000 1.012 66 R CA 0.191 56.181 56.100 -0.184 0.000 1.015 66 R CB -0.612 29.660 30.300 -0.047 0.000 0.938 66 R HN 0.026 nan 8.270 nan 0.000 0.472 67 F N -0.215 119.478 119.950 -0.428 0.000 2.333 67 F HA 0.067 4.629 4.527 0.058 0.000 0.300 67 F C 2.181 177.798 175.800 -0.304 0.000 1.083 67 F CA 1.247 59.055 58.000 -0.320 0.000 1.395 67 F CB -1.041 37.921 39.000 -0.065 0.000 1.056 67 F HN 0.178 nan 8.300 nan 0.000 0.529 68 G N -0.263 108.452 108.800 -0.141 0.000 2.418 68 G HA2 -0.182 3.817 3.960 0.066 0.000 0.217 68 G HA3 -0.182 3.817 3.960 0.066 0.000 0.217 68 G C 2.091 176.707 174.900 -0.472 0.000 1.158 68 G CA 0.856 45.736 45.100 -0.366 0.000 0.771 68 G HN 0.496 nan 8.290 nan 0.000 0.545 69 G N -0.299 108.330 108.800 -0.284 0.000 2.408 69 G HA2 -0.121 3.878 3.960 0.066 0.000 0.217 69 G HA3 -0.121 3.878 3.960 0.066 0.000 0.217 69 G C 1.617 176.505 174.900 -0.020 0.000 1.150 69 G CA 0.844 45.848 45.100 -0.160 0.000 0.776 69 G HN 0.365 nan 8.290 nan 0.000 0.542 70 Y N 1.323 121.550 120.300 -0.121 0.000 2.224 70 Y HA 0.072 4.660 4.550 0.063 0.000 0.289 70 Y C 3.060 178.876 175.900 -0.140 0.000 1.146 70 Y CA 0.043 58.089 58.100 -0.090 0.000 1.182 70 Y CB -1.111 37.305 38.460 -0.073 0.000 0.983 70 Y HN 0.268 nan 8.280 nan 0.000 0.524 71 A N -0.148 122.624 122.820 -0.080 0.000 1.930 71 A HA -0.228 4.131 4.320 0.066 0.000 0.217 71 A C 2.287 179.792 177.584 -0.132 0.000 1.175 71 A CA 1.509 53.455 52.037 -0.153 0.000 0.627 71 A CB -0.807 17.996 19.000 -0.329 0.000 0.815 71 A HN 0.508 nan 8.150 nan 0.000 0.443 72 Q N -0.075 119.584 119.800 -0.234 0.000 2.181 72 Q HA -0.136 4.243 4.340 0.066 0.000 0.205 72 Q C 1.163 177.168 176.000 0.009 0.000 0.980 72 Q CA 1.728 57.505 55.803 -0.043 0.000 0.862 72 Q CB -0.108 28.599 28.738 -0.051 0.000 0.905 72 Q HN 0.542 nan 8.270 nan 0.000 0.429 73 S N -0.754 114.939 115.700 -0.012 0.000 2.597 73 S HA 0.227 4.737 4.470 0.066 0.000 0.224 73 S C 0.616 175.200 174.600 -0.028 0.000 0.955 73 S CA 0.399 58.589 58.200 -0.017 0.000 0.933 73 S CB 0.687 63.868 63.200 -0.032 0.000 0.788 73 S HN 0.671 nan 8.310 nan 0.000 0.488 74 G N 1.680 110.475 108.800 -0.009 0.000 2.249 74 G HA2 -0.255 3.745 3.960 0.066 0.000 0.273 74 G HA3 -0.255 3.745 3.960 0.066 0.000 0.273 74 G C 0.519 175.395 174.900 -0.038 0.000 1.036 74 G CA 0.449 45.543 45.100 -0.010 0.000 0.824 74 G HN 0.549 nan 8.290 nan 0.000 0.504 75 L N -1.469 119.727 121.223 -0.045 0.000 2.375 75 L HA 0.334 4.713 4.340 0.066 0.000 0.215 75 L C 1.476 178.346 176.870 0.000 0.000 1.108 75 L CA 0.406 55.194 54.840 -0.087 0.000 0.830 75 L CB -0.061 41.894 42.059 -0.174 0.000 0.959 75 L HN 0.229 nan 8.230 nan 0.000 0.457 76 L N 0.341 121.576 121.223 0.020 0.000 2.309 76 L HA 0.550 4.929 4.340 0.066 0.000 0.282 76 L C 0.220 177.102 176.870 0.020 0.000 1.036 76 L CA -0.574 54.275 54.840 0.015 0.000 0.806 76 L CB 1.648 43.697 42.059 -0.017 0.000 1.220 76 L HN -0.072 nan 8.230 nan 0.000 0.429 77 A N 2.494 125.327 122.820 0.021 0.000 2.354 77 A HA 0.237 4.596 4.320 0.066 0.000 0.269 77 A C -0.004 177.600 177.584 0.033 0.000 1.109 77 A CA -0.380 51.672 52.037 0.025 0.000 0.800 77 A CB 0.459 19.474 19.000 0.025 0.000 1.045 77 A HN 0.784 nan 8.150 nan 0.000 0.489 78 E N 1.950 122.169 120.200 0.032 0.000 2.344 78 E HA 0.310 4.699 4.350 0.066 0.000 0.270 78 E C -0.237 176.369 176.600 0.009 0.000 1.021 78 E CA -0.229 56.188 56.400 0.029 0.000 0.887 78 E CB 0.290 30.008 29.700 0.029 0.000 0.997 78 E HN 0.579 nan 8.360 nan 0.000 0.429 79 I N 1.412 121.967 120.570 -0.024 0.000 2.566 79 I HA 0.427 4.637 4.170 0.066 0.000 0.303 79 I C -0.153 175.924 176.117 -0.067 0.000 0.983 79 I CA -0.667 60.594 61.300 -0.064 0.000 1.235 79 I CB 1.860 39.707 38.000 -0.254 0.000 1.386 79 I HN 0.382 nan 8.210 nan 0.000 0.494 80 T N 1.512 116.044 114.554 -0.036 0.000 3.418 80 T HA 0.453 4.842 4.350 0.066 0.000 0.315 80 T C -2.274 172.416 174.700 -0.017 0.000 1.447 80 T CA -1.118 60.961 62.100 -0.036 0.000 1.641 80 T CB -0.002 68.858 68.868 -0.014 0.000 0.904 80 T HN 0.604 nan 8.240 nan 0.000 0.640 81 P HA 0.296 nan 4.420 nan 0.000 0.278 81 P C -0.433 176.887 177.300 0.034 0.000 1.238 81 P CA -0.242 62.891 63.100 0.055 0.000 0.794 81 P CB 1.062 32.894 31.700 0.220 0.000 0.955 82 D N 2.064 122.513 120.400 0.081 0.000 2.344 82 D HA 0.015 4.694 4.640 0.066 0.000 0.244 82 D C 1.014 177.352 176.300 0.063 0.000 1.134 82 D CA -0.510 53.523 54.000 0.055 0.000 0.930 82 D CB 1.282 42.120 40.800 0.062 0.000 1.175 82 D HN 0.156 nan 8.370 nan 0.000 0.437 83 K N 0.888 121.294 120.400 0.010 0.000 2.089 83 K HA -0.216 4.143 4.320 0.066 0.000 0.210 83 K C 1.889 178.505 176.600 0.027 0.000 1.048 83 K CA 1.631 57.910 56.287 -0.013 0.000 0.926 83 K CB -0.790 31.699 32.500 -0.017 0.000 0.714 83 K HN 0.631 nan 8.250 nan 0.000 0.448 84 A N 0.302 123.159 122.820 0.062 0.000 1.883 84 A HA -0.202 4.157 4.320 0.066 0.000 0.217 84 A C 2.146 179.797 177.584 0.111 0.000 1.186 84 A CA 1.677 53.758 52.037 0.074 0.000 0.624 84 A CB -0.803 18.247 19.000 0.083 0.000 0.822 84 A HN 0.426 nan 8.150 nan 0.000 0.444 85 F N 0.251 120.230 119.950 0.048 0.000 2.206 85 F HA -0.099 4.517 4.527 0.148 0.000 0.298 85 F C 2.412 178.313 175.800 0.168 0.000 1.090 85 F CA 1.912 59.973 58.000 0.102 0.000 1.323 85 F CB -0.383 38.696 39.000 0.132 0.000 1.028 85 F HN 0.298 nan 8.300 nan 0.000 0.492 86 Q N 0.074 119.939 119.800 0.108 0.000 2.135 86 Q HA -0.226 4.153 4.340 0.066 0.000 0.204 86 Q C 1.465 177.524 176.000 0.098 0.000 0.981 86 Q CA 1.755 57.578 55.803 0.034 0.000 0.856 86 Q CB -0.230 28.341 28.738 -0.280 0.000 0.902 86 Q HN 0.417 nan 8.270 nan 0.000 0.425 87 D N -0.090 120.310 120.400 -0.000 0.000 2.371 87 D HA -0.093 4.586 4.640 0.066 0.000 0.221 87 D C 1.240 177.495 176.300 -0.074 0.000 0.986 87 D CA 0.604 54.600 54.000 -0.006 0.000 0.899 87 D CB 0.127 40.919 40.800 -0.014 0.000 0.902 87 D HN 0.103 nan 8.370 nan 0.000 0.530 88 K N 0.111 120.412 120.400 -0.165 0.000 2.366 88 K HA 0.080 4.439 4.320 0.066 0.000 0.198 88 K C 1.024 177.462 176.600 -0.269 0.000 1.044 88 K CA 0.276 56.416 56.287 -0.245 0.000 0.973 88 K CB 0.532 32.795 32.500 -0.395 0.000 0.767 88 K HN 0.244 nan 8.250 nan 0.000 0.475 89 L N 0.031 121.135 121.223 -0.198 0.000 2.319 89 L HA 0.340 4.720 4.340 0.066 0.000 0.267 89 L C -0.205 176.547 176.870 -0.198 0.000 1.011 89 L CA -1.419 53.266 54.840 -0.258 0.000 0.818 89 L CB 0.570 42.417 42.059 -0.354 0.000 1.316 89 L HN -0.118 nan 8.230 nan 0.000 0.432 90 Y N 1.560 121.784 120.300 -0.127 0.000 2.632 90 Y HA -0.005 4.585 4.550 0.067 0.000 0.329 90 Y C -1.387 174.494 175.900 -0.031 0.000 1.174 90 Y CA -0.918 57.163 58.100 -0.032 0.000 1.469 90 Y CB -0.025 38.418 38.460 -0.028 0.000 1.242 90 Y HN 0.429 nan 8.280 nan 0.000 0.540 91 P HA -0.295 nan 4.420 nan 0.000 0.217 91 P C 1.483 178.979 177.300 0.327 0.000 1.158 91 P CA 2.094 65.408 63.100 0.357 0.000 0.887 91 P CB -0.167 31.716 31.700 0.305 0.000 0.792 92 F N -0.646 119.407 119.950 0.173 0.000 2.365 92 F HA -0.110 4.460 4.527 0.071 0.000 0.300 92 F C 1.843 177.683 175.800 0.067 0.000 1.090 92 F CA 1.385 59.456 58.000 0.119 0.000 1.408 92 F CB -2.166 36.877 39.000 0.072 0.000 1.060 92 F HN -0.098 nan 8.300 nan 0.000 0.534 93 T N -3.461 110.603 114.554 -0.817 0.000 2.962 93 T HA -0.203 4.186 4.350 0.066 0.000 0.270 93 T C 1.406 175.865 174.700 -0.402 0.000 1.088 93 T CA 1.109 62.767 62.100 -0.738 0.000 1.127 93 T CB -1.102 67.280 68.868 -0.811 0.000 0.883 93 T HN 0.621 nan 8.240 nan 0.000 0.493 94 W N 1.796 123.029 121.300 -0.112 0.000 2.518 94 W HA 0.139 4.827 4.660 0.047 0.000 0.273 94 W C 1.676 178.207 176.519 0.019 0.000 1.247 94 W CA -0.036 57.292 57.345 -0.028 0.000 1.288 94 W CB 0.074 29.538 29.460 0.007 0.000 1.107 94 W HN 0.206 nan 8.180 nan 0.000 0.586 95 D N -0.011 120.545 120.400 0.260 0.000 2.348 95 D HA -0.060 4.620 4.640 0.066 0.000 0.216 95 D C 2.013 178.392 176.300 0.132 0.000 0.970 95 D CA 1.115 55.270 54.000 0.257 0.000 0.889 95 D CB -0.347 40.645 40.800 0.319 0.000 0.912 95 D HN 0.171 nan 8.370 nan 0.000 0.524 96 A N 0.552 123.381 122.820 0.015 0.000 1.975 96 A HA -0.024 4.335 4.320 0.066 0.000 0.215 96 A C 1.870 179.462 177.584 0.013 0.000 1.170 96 A CA 0.715 52.674 52.037 -0.130 0.000 0.656 96 A CB -0.027 18.694 19.000 -0.464 0.000 0.821 96 A HN 0.201 nan 8.150 nan 0.000 0.449 97 V N -2.474 117.481 119.914 0.068 0.000 3.039 97 V HA 0.449 4.609 4.120 0.066 0.000 0.369 97 V C 0.202 176.417 176.094 0.200 0.000 1.344 97 V CA -0.436 61.948 62.300 0.140 0.000 1.270 97 V CB -0.944 30.954 31.823 0.125 0.000 1.284 97 V HN 0.371 nan 8.190 nan 0.000 0.518 98 R N 0.804 121.413 120.500 0.181 0.000 2.445 98 R HA 0.579 4.958 4.340 0.066 0.000 0.308 98 R C -1.862 174.544 176.300 0.177 0.000 0.961 98 R CA -0.772 55.434 56.100 0.176 0.000 0.862 98 R CB 1.623 32.032 30.300 0.181 0.000 1.144 98 R HN 0.487 nan 8.270 nan 0.000 0.447 99 Y N 4.894 125.217 120.300 0.039 0.000 2.354 99 Y HA 0.219 4.807 4.550 0.063 0.000 0.330 99 Y C -0.423 175.488 175.900 0.019 0.000 1.011 99 Y CA -0.957 57.149 58.100 0.008 0.000 1.099 99 Y CB 1.238 39.716 38.460 0.030 0.000 1.179 99 Y HN 0.849 nan 8.280 nan 0.000 0.442 100 N N 4.294 122.687 118.700 -0.512 0.000 2.725 100 N HA -0.201 4.578 4.740 0.066 0.000 0.249 100 N C 0.689 176.137 175.510 -0.102 0.000 1.103 100 N CA 1.748 54.583 53.050 -0.358 0.000 0.707 100 N CB -1.000 37.231 38.487 -0.426 0.000 1.043 100 N HN 1.511 nan 8.380 nan 0.000 0.553 101 G N -0.767 108.024 108.800 -0.015 0.000 2.160 101 G HA2 -0.305 3.695 3.960 0.066 0.000 0.244 101 G HA3 -0.305 3.695 3.960 0.066 0.000 0.244 101 G C -0.157 174.769 174.900 0.044 0.000 1.022 101 G CA 0.872 45.999 45.100 0.045 0.000 0.741 101 G HN 0.526 nan 8.290 nan 0.000 0.508 102 K N -0.843 119.595 120.400 0.064 0.000 2.464 102 K HA 0.576 4.935 4.320 0.066 0.000 0.253 102 K C -0.638 176.021 176.600 0.099 0.000 0.933 102 K CA -1.192 55.136 56.287 0.069 0.000 0.801 102 K CB 1.736 34.281 32.500 0.075 0.000 1.271 102 K HN -0.015 nan 8.250 nan 0.000 0.430 103 L N 4.196 125.457 121.223 0.063 0.000 2.369 103 L HA 0.229 4.609 4.340 0.066 0.000 0.279 103 L C 0.941 177.861 176.870 0.083 0.000 1.108 103 L CA 0.470 55.360 54.840 0.082 0.000 0.852 103 L CB 0.232 42.291 42.059 0.001 0.000 1.169 103 L HN 0.659 nan 8.230 nan 0.000 0.452 104 I N 0.258 120.913 120.570 0.142 0.000 4.082 104 I HA 0.702 4.911 4.170 0.066 0.000 0.337 104 I C 0.487 176.717 176.117 0.188 0.000 1.352 104 I CA -0.097 61.291 61.300 0.148 0.000 1.097 104 I CB 0.293 38.404 38.000 0.186 0.000 1.048 104 I HN 0.491 nan 8.210 nan 0.000 0.393 105 A N 0.126 123.042 122.820 0.160 0.000 2.566 105 A HA 0.683 5.042 4.320 0.066 0.000 0.290 105 A C -2.129 175.484 177.584 0.049 0.000 1.071 105 A CA -0.450 51.699 52.037 0.186 0.000 0.658 105 A CB 0.620 19.862 19.000 0.403 0.000 1.285 105 A HN 0.153 nan 8.150 nan 0.000 0.427 106 Y N 0.349 120.720 120.300 0.118 0.000 2.328 106 Y HA 0.501 5.070 4.550 0.030 0.000 0.337 106 Y C -2.291 173.524 175.900 -0.141 0.000 1.008 106 Y CA -1.863 56.264 58.100 0.045 0.000 1.129 106 Y CB 1.511 40.018 38.460 0.079 0.000 1.185 106 Y HN 0.374 nan 8.280 nan 0.000 0.476 107 P HA 0.136 nan 4.420 nan 0.000 0.275 107 P C -0.158 177.054 177.300 -0.146 0.000 1.227 107 P CA 0.196 63.128 63.100 -0.280 0.000 0.781 107 P CB 1.150 32.505 31.700 -0.575 0.000 0.906 108 I N 0.544 121.062 120.570 -0.087 0.000 3.669 108 I HA 0.343 4.553 4.170 0.066 0.000 0.255 108 I C 0.731 176.855 176.117 0.012 0.000 1.144 108 I CA 0.286 61.592 61.300 0.011 0.000 1.447 108 I CB -0.985 37.089 38.000 0.123 0.000 1.622 108 I HN 0.239 nan 8.210 nan 0.000 0.435 109 A N 1.281 124.106 122.820 0.008 0.000 2.413 109 A HA 0.756 5.115 4.320 0.066 0.000 0.307 109 A C -0.950 176.630 177.584 -0.006 0.000 1.087 109 A CA -0.369 51.680 52.037 0.020 0.000 0.750 109 A CB 2.010 21.039 19.000 0.048 0.000 1.296 109 A HN -0.059 nan 8.150 nan 0.000 0.423 110 V N 0.882 120.807 119.914 0.017 0.000 2.555 110 V HA 0.632 4.791 4.120 0.066 0.000 0.302 110 V C -0.163 175.976 176.094 0.074 0.000 1.038 110 V CA -0.455 61.869 62.300 0.039 0.000 0.887 110 V CB 1.516 33.376 31.823 0.061 0.000 0.991 110 V HN 0.974 nan 8.190 nan 0.000 0.434 111 E N 2.156 122.423 120.200 0.111 0.000 2.292 111 E HA 0.809 5.198 4.350 0.066 0.000 0.272 111 E C -1.072 175.639 176.600 0.186 0.000 0.881 111 E CA -0.495 55.986 56.400 0.135 0.000 0.754 111 E CB 2.213 32.016 29.700 0.172 0.000 1.201 111 E HN 0.995 nan 8.360 nan 0.000 0.425 112 A N 3.642 126.544 122.820 0.138 0.000 2.608 112 A HA 0.471 4.830 4.320 0.066 0.000 0.292 112 A C -1.486 176.133 177.584 0.058 0.000 1.066 112 A CA -0.746 51.376 52.037 0.141 0.000 0.676 112 A CB 0.796 19.857 19.000 0.103 0.000 1.277 112 A HN 0.591 nan 8.150 nan 0.000 0.413 113 L N 1.194 122.449 121.223 0.053 0.000 2.452 113 L HA 0.504 4.883 4.340 0.066 0.000 0.267 113 L C 0.677 177.550 176.870 0.004 0.000 1.188 113 L CA 0.124 54.967 54.840 0.005 0.000 0.821 113 L CB 1.205 43.267 42.059 0.004 0.000 1.102 113 L HN 0.746 nan 8.230 nan 0.000 0.470 114 S N 1.345 117.052 115.700 0.011 0.000 2.740 114 S HA 0.541 5.050 4.470 0.066 0.000 0.300 114 S C -1.255 173.340 174.600 -0.008 0.000 1.147 114 S CA -0.635 57.578 58.200 0.022 0.000 0.871 114 S CB 1.913 65.165 63.200 0.085 0.000 1.173 114 S HN 0.384 nan 8.310 nan 0.000 0.510 115 L N 2.661 123.872 121.223 -0.020 0.000 2.264 115 L HA 0.594 4.974 4.340 0.066 0.000 0.289 115 L C -1.510 175.384 176.870 0.041 0.000 1.044 115 L CA -0.309 54.500 54.840 -0.052 0.000 0.807 115 L CB 0.146 42.136 42.059 -0.115 0.000 1.192 115 L HN 0.639 nan 8.230 nan 0.000 0.425 116 I N 6.459 127.020 120.570 -0.016 0.000 2.404 116 I HA 0.368 4.577 4.170 0.066 0.000 0.293 116 I C -0.930 175.245 176.117 0.097 0.000 0.992 116 I CA -0.751 60.549 61.300 -0.000 0.000 1.149 116 I CB 1.700 39.548 38.000 -0.252 0.000 1.315 116 I HN 0.535 nan 8.210 nan 0.000 0.446 117 Y N 3.950 124.330 120.300 0.133 0.000 2.581 117 Y HA 0.497 5.086 4.550 0.065 0.000 0.345 117 Y C -0.806 175.324 175.900 0.384 0.000 1.036 117 Y CA -1.615 56.647 58.100 0.270 0.000 1.042 117 Y CB 0.826 39.348 38.460 0.102 0.000 1.289 117 Y HN 0.440 nan 8.280 nan 0.000 0.471 118 N N 2.592 121.497 118.700 0.341 0.000 2.406 118 N HA 0.119 4.898 4.740 0.066 0.000 0.251 118 N C 0.280 175.839 175.510 0.082 0.000 1.069 118 N CA -0.043 53.053 53.050 0.076 0.000 0.947 118 N CB 0.941 39.410 38.487 -0.030 0.000 1.111 118 N HN 0.864 nan 8.380 nan 0.000 0.497 119 K N 2.105 122.470 120.400 -0.057 0.000 2.147 119 K HA -0.113 4.246 4.320 0.066 0.000 0.205 119 K C 0.390 177.019 176.600 0.047 0.000 1.049 119 K CA 1.066 57.365 56.287 0.020 0.000 0.936 119 K CB 0.319 32.773 32.500 -0.078 0.000 0.722 119 K HN 0.545 nan 8.250 nan 0.000 0.446 120 D N 0.960 121.364 120.400 0.007 0.000 2.149 120 D HA -0.079 4.601 4.640 0.066 0.000 0.201 120 D C 1.986 178.297 176.300 0.018 0.000 0.972 120 D CA 0.902 54.904 54.000 0.003 0.000 0.835 120 D CB -0.010 40.778 40.800 -0.020 0.000 0.966 120 D HN 0.149 nan 8.370 nan 0.000 0.476 121 L N -0.594 120.646 121.223 0.029 0.000 2.209 121 L HA 0.028 4.408 4.340 0.066 0.000 0.207 121 L C 0.369 177.277 176.870 0.062 0.000 1.094 121 L CA 0.411 55.273 54.840 0.036 0.000 0.790 121 L CB 0.312 42.390 42.059 0.032 0.000 0.932 121 L HN -0.067 nan 8.230 nan 0.000 0.447 122 L N 0.469 121.760 121.223 0.114 0.000 2.490 122 L HA 0.296 4.675 4.340 0.066 0.000 0.256 122 L C -1.670 175.300 176.870 0.167 0.000 1.089 122 L CA -1.023 53.889 54.840 0.119 0.000 0.916 122 L CB 1.449 43.586 42.059 0.130 0.000 1.188 122 L HN -0.248 nan 8.230 nan 0.000 0.476 123 P HA -0.068 nan 4.420 nan 0.000 0.226 123 P C 0.039 177.371 177.300 0.055 0.000 1.153 123 P CA 0.713 63.872 63.100 0.098 0.000 0.777 123 P CB 0.430 32.157 31.700 0.044 0.000 0.794 124 N N 0.492 119.177 118.700 -0.025 0.000 2.648 124 N HA 0.216 4.995 4.740 0.066 0.000 0.261 124 N C -2.738 172.644 175.510 -0.213 0.000 1.138 124 N CA -2.040 50.943 53.050 -0.111 0.000 0.804 124 N CB 1.294 39.737 38.487 -0.073 0.000 1.237 124 N HN -0.048 nan 8.380 nan 0.000 0.532 125 P HA 0.206 nan 4.420 nan 0.000 0.269 125 P C -2.724 174.390 177.300 -0.310 0.000 1.209 125 P CA -0.772 62.023 63.100 -0.508 0.000 0.776 125 P CB 0.034 31.127 31.700 -1.011 0.000 0.876 126 P HA 0.081 nan 4.420 nan 0.000 0.271 126 P C 0.174 177.345 177.300 -0.216 0.000 1.216 126 P CA -0.023 62.960 63.100 -0.196 0.000 0.771 126 P CB 0.671 32.263 31.700 -0.180 0.000 0.864 127 K N 0.777 121.080 120.400 -0.161 0.000 2.374 127 K HA 0.189 4.549 4.320 0.066 0.000 0.196 127 K C 0.497 177.022 176.600 -0.124 0.000 1.023 127 K CA 0.378 56.577 56.287 -0.146 0.000 1.103 127 K CB 0.084 32.521 32.500 -0.106 0.000 0.848 127 K HN 0.394 nan 8.250 nan 0.000 0.528 128 T N -0.598 113.886 114.554 -0.117 0.000 2.893 128 T HA 0.240 4.629 4.350 0.066 0.000 0.293 128 T C 0.014 174.689 174.700 -0.042 0.000 1.027 128 T CA -0.662 61.410 62.100 -0.047 0.000 0.988 128 T CB 1.294 70.162 68.868 0.000 0.000 1.043 128 T HN 0.151 nan 8.240 nan 0.000 0.461 129 W N 1.004 122.279 121.300 -0.040 0.000 2.476 129 W HA 0.040 4.738 4.660 0.065 0.000 0.281 129 W C 1.939 178.490 176.519 0.054 0.000 1.230 129 W CA 0.415 57.727 57.345 -0.056 0.000 1.287 129 W CB 0.190 29.489 29.460 -0.269 0.000 1.108 129 W HN 0.765 nan 8.180 nan 0.000 0.567 130 E N 0.249 120.606 120.200 0.261 0.000 2.268 130 E HA -0.206 4.183 4.350 0.066 0.000 0.195 130 E C 1.811 178.580 176.600 0.282 0.000 0.995 130 E CA 1.457 58.064 56.400 0.344 0.000 0.836 130 E CB -0.319 29.505 29.700 0.207 0.000 0.763 130 E HN 0.473 nan 8.360 nan 0.000 0.491 131 E N 0.437 120.734 120.200 0.161 0.000 2.478 131 E HA -0.028 4.361 4.350 0.066 0.000 0.194 131 E C 1.672 178.309 176.600 0.062 0.000 1.045 131 E CA 0.176 56.628 56.400 0.086 0.000 0.868 131 E CB -0.066 29.649 29.700 0.027 0.000 0.885 131 E HN 0.280 nan 8.360 nan 0.000 0.505 132 I N 1.583 122.218 120.570 0.109 0.000 2.252 132 I HA -0.136 4.073 4.170 0.066 0.000 0.245 132 I C -0.517 175.565 176.117 -0.059 0.000 1.102 132 I CA 0.844 62.172 61.300 0.047 0.000 1.385 132 I CB -1.162 36.913 38.000 0.126 0.000 1.064 132 I HN 0.098 nan 8.210 nan 0.000 0.414 133 P HA -0.178 nan 4.420 nan 0.000 0.215 133 P C 1.499 178.633 177.300 -0.277 0.000 1.153 133 P CA 1.814 64.659 63.100 -0.425 0.000 0.853 133 P CB 0.011 31.638 31.700 -0.122 0.000 0.788 134 A N -0.888 121.893 122.820 -0.066 0.000 1.898 134 A HA -0.155 4.204 4.320 0.066 0.000 0.216 134 A C 2.132 179.701 177.584 -0.026 0.000 1.181 134 A CA 1.269 53.298 52.037 -0.013 0.000 0.620 134 A CB -1.642 17.370 19.000 0.019 0.000 0.819 134 A HN 0.136 nan 8.150 nan 0.000 0.442 135 L N 0.321 121.521 121.223 -0.038 0.000 2.046 135 L HA -0.182 4.198 4.340 0.066 0.000 0.208 135 L C 1.971 178.825 176.870 -0.027 0.000 1.077 135 L CA 2.684 57.507 54.840 -0.028 0.000 0.747 135 L CB -0.557 41.483 42.059 -0.031 0.000 0.896 135 L HN 0.502 nan 8.230 nan 0.000 0.432 136 D N -0.564 119.794 120.400 -0.071 0.000 2.117 136 D HA -0.252 4.428 4.640 0.066 0.000 0.197 136 D C 2.144 178.462 176.300 0.030 0.000 0.987 136 D CA 1.561 55.539 54.000 -0.036 0.000 0.829 136 D CB -0.031 40.696 40.800 -0.122 0.000 0.961 136 D HN 0.468 nan 8.370 nan 0.000 0.460 137 K N 0.681 121.105 120.400 0.040 0.000 2.209 137 K HA -0.128 4.231 4.320 0.066 0.000 0.204 137 K C 1.944 178.573 176.600 0.048 0.000 1.048 137 K CA 1.489 57.827 56.287 0.084 0.000 0.940 137 K CB -0.378 32.186 32.500 0.106 0.000 0.729 137 K HN 0.285 nan 8.250 nan 0.000 0.451 138 E N 0.643 120.861 120.200 0.029 0.000 2.158 138 E HA -0.023 4.367 4.350 0.066 0.000 0.191 138 E C 1.758 178.371 176.600 0.022 0.000 0.982 138 E CA 0.525 56.938 56.400 0.022 0.000 0.823 138 E CB 0.027 29.735 29.700 0.013 0.000 0.766 138 E HN 0.411 nan 8.360 nan 0.000 0.468 139 L N 0.491 121.729 121.223 0.025 0.000 2.240 139 L HA -0.034 4.346 4.340 0.066 0.000 0.211 139 L C 2.374 179.262 176.870 0.031 0.000 1.106 139 L CA 0.394 55.250 54.840 0.027 0.000 0.793 139 L CB -0.144 41.933 42.059 0.030 0.000 0.927 139 L HN -0.009 nan 8.230 nan 0.000 0.446 140 K N 0.584 121.007 120.400 0.039 0.000 2.148 140 K HA -0.046 4.313 4.320 0.066 0.000 0.204 140 K C 2.100 178.718 176.600 0.029 0.000 1.050 140 K CA 1.244 57.556 56.287 0.041 0.000 0.942 140 K CB -0.270 32.263 32.500 0.055 0.000 0.724 140 K HN 0.226 nan 8.250 nan 0.000 0.446 141 A N 1.430 124.266 122.820 0.027 0.000 2.125 141 A HA -0.145 4.215 4.320 0.066 0.000 0.219 141 A C 1.562 179.155 177.584 0.015 0.000 1.156 141 A CA 1.395 53.443 52.037 0.020 0.000 0.671 141 A CB -0.141 18.870 19.000 0.018 0.000 0.794 141 A HN 0.264 nan 8.150 nan 0.000 0.459 142 K N -1.778 118.631 120.400 0.015 0.000 2.387 142 K HA 0.329 4.688 4.320 0.066 0.000 0.203 142 K C 0.728 177.334 176.600 0.011 0.000 1.030 142 K CA 0.362 56.656 56.287 0.011 0.000 1.099 142 K CB 0.456 32.962 32.500 0.010 0.000 0.863 142 K HN 0.537 nan 8.250 nan 0.000 0.529 143 G N 2.237 111.045 108.800 0.015 0.000 2.160 143 G HA2 -0.219 3.780 3.960 0.066 0.000 0.244 143 G HA3 -0.219 3.780 3.960 0.066 0.000 0.244 143 G C -0.368 174.542 174.900 0.016 0.000 1.022 143 G CA 0.081 45.189 45.100 0.014 0.000 0.741 143 G HN 0.062 nan 8.290 nan 0.000 0.508 144 K N 0.092 120.505 120.400 0.022 0.000 2.395 144 K HA 0.756 5.115 4.320 0.066 0.000 0.247 144 K C 0.253 176.878 176.600 0.040 0.000 0.973 144 K CA -0.122 56.181 56.287 0.026 0.000 0.828 144 K CB 1.994 34.507 32.500 0.022 0.000 1.272 144 K HN 0.557 nan 8.250 nan 0.000 0.439 145 S N -0.905 114.825 115.700 0.051 0.000 2.638 145 S HA 0.618 5.127 4.470 0.066 0.000 0.298 145 S C 0.737 175.381 174.600 0.074 0.000 1.111 145 S CA -0.421 57.818 58.200 0.066 0.000 1.027 145 S CB 1.835 65.079 63.200 0.073 0.000 1.064 145 S HN 0.590 nan 8.310 nan 0.000 0.525 146 A N 0.423 123.285 122.820 0.071 0.000 1.911 146 A HA 0.483 4.842 4.320 0.066 0.000 0.212 146 A C 0.416 178.060 177.584 0.100 0.000 1.189 146 A CA 0.601 52.678 52.037 0.066 0.000 0.639 146 A CB -0.462 18.553 19.000 0.025 0.000 0.839 146 A HN 0.846 nan 8.150 nan 0.000 0.449 147 L N -0.988 120.310 121.223 0.125 0.000 2.431 147 L HA 0.756 5.135 4.340 0.066 0.000 0.266 147 L C -1.237 175.761 176.870 0.213 0.000 0.978 147 L CA -0.197 54.751 54.840 0.180 0.000 0.822 147 L CB 1.873 44.055 42.059 0.206 0.000 1.310 147 L HN 0.291 nan 8.230 nan 0.000 0.409 148 M N 6.136 125.884 119.600 0.247 0.000 2.234 148 M HA 0.514 5.033 4.480 0.066 0.000 0.267 148 M C -1.701 174.745 176.300 0.243 0.000 1.022 148 M CA -0.317 55.089 55.300 0.177 0.000 0.993 148 M CB 1.867 34.530 32.600 0.105 0.000 1.836 148 M HN 0.591 nan 8.290 nan 0.000 0.479 149 F N 0.445 120.406 119.950 0.018 0.000 2.711 149 F HA 0.602 5.169 4.527 0.066 0.000 0.313 149 F C -0.641 175.119 175.800 -0.067 0.000 1.141 149 F CA -1.335 56.645 58.000 -0.033 0.000 0.941 149 F CB 0.774 39.821 39.000 0.079 0.000 1.349 149 F HN 0.432 nan 8.300 nan 0.000 0.464 150 N N 1.680 120.301 118.700 -0.132 0.000 2.417 150 N HA 0.095 4.874 4.740 0.066 0.000 0.272 150 N C 0.174 175.621 175.510 -0.104 0.000 1.304 150 N CA 0.224 53.134 53.050 -0.233 0.000 0.906 150 N CB 0.389 38.561 38.487 -0.526 0.000 1.135 150 N HN 0.807 nan 8.380 nan 0.000 0.483 151 L N 2.241 123.354 121.223 -0.182 0.000 2.585 151 L HA 0.080 4.460 4.340 0.066 0.000 0.226 151 L C 1.574 178.460 176.870 0.027 0.000 1.113 151 L CA 0.099 54.867 54.840 -0.120 0.000 0.876 151 L CB 0.033 41.959 42.059 -0.220 0.000 1.072 151 L HN 0.475 nan 8.230 nan 0.000 0.468 152 Q N 0.045 119.868 119.800 0.038 0.000 2.331 152 Q HA 0.018 4.398 4.340 0.066 0.000 0.203 152 Q C 0.313 176.396 176.000 0.137 0.000 0.944 152 Q CA 0.678 56.519 55.803 0.063 0.000 0.892 152 Q CB 0.176 28.934 28.738 0.033 0.000 0.983 152 Q HN 0.259 nan 8.270 nan 0.000 0.482 153 E N 0.571 120.920 120.200 0.248 0.000 2.151 153 E HA 0.190 4.580 4.350 0.066 0.000 0.275 153 E C -1.929 174.971 176.600 0.499 0.000 0.936 153 E CA -2.424 54.196 56.400 0.365 0.000 0.777 153 E CB 1.745 31.747 29.700 0.502 0.000 1.108 153 E HN -0.182 nan 8.360 nan 0.000 0.401 154 P HA -0.194 nan 4.420 nan 0.000 0.217 154 P C 0.764 178.520 177.300 0.760 0.000 1.148 154 P CA 0.941 64.383 63.100 0.570 0.000 0.828 154 P CB 0.005 32.043 31.700 0.564 0.000 0.783 155 Y N -0.811 119.854 120.300 0.609 0.000 2.193 155 Y HA -0.240 4.348 4.550 0.065 0.000 0.285 155 Y C 1.798 177.929 175.900 0.385 0.000 1.166 155 Y CA 1.676 60.090 58.100 0.524 0.000 1.181 155 Y CB -0.820 37.687 38.460 0.079 0.000 0.976 155 Y HN -0.129 nan 8.280 nan 0.000 0.520 156 F N -0.933 119.357 119.950 0.566 0.000 2.416 156 F HA -0.046 4.521 4.527 0.067 0.000 0.296 156 F C 2.468 178.529 175.800 0.436 0.000 1.099 156 F CA 1.395 59.686 58.000 0.484 0.000 1.427 156 F CB -0.518 38.850 39.000 0.613 0.000 1.079 156 F HN 0.097 nan 8.300 nan 0.000 0.536 157 T N -3.651 111.282 114.554 0.631 0.000 3.044 157 T HA -0.124 4.266 4.350 0.066 0.000 0.250 157 T C 1.826 176.698 174.700 0.288 0.000 1.081 157 T CA -0.149 62.240 62.100 0.482 0.000 1.040 157 T CB -0.659 68.454 68.868 0.408 0.000 0.962 157 T HN 0.503 nan 8.240 nan 0.000 0.506 158 W N 2.799 124.183 121.300 0.139 0.000 2.338 158 W HA -0.044 4.655 4.660 0.066 0.000 0.304 158 W C -1.734 174.711 176.519 -0.124 0.000 1.212 158 W CA 0.828 58.179 57.345 0.010 0.000 1.264 158 W CB -1.020 28.436 29.460 -0.006 0.000 1.142 158 W HN 0.286 nan 8.180 nan 0.000 0.512 159 P HA -0.243 nan 4.420 nan 0.000 0.217 159 P C 2.024 179.157 177.300 -0.279 0.000 1.151 159 P CA 1.850 64.834 63.100 -0.194 0.000 0.849 159 P CB -0.455 31.221 31.700 -0.040 0.000 0.787 160 L N -1.269 119.753 121.223 -0.336 0.000 2.084 160 L HA -0.044 4.335 4.340 0.066 0.000 0.202 160 L C 2.193 178.711 176.870 -0.587 0.000 1.074 160 L CA 1.325 55.787 54.840 -0.630 0.000 0.757 160 L CB -0.556 40.956 42.059 -0.912 0.000 0.918 160 L HN -0.113 nan 8.230 nan 0.000 0.444 161 I N 0.320 120.588 120.570 -0.504 0.000 2.335 161 I HA -0.273 3.936 4.170 0.066 0.000 0.251 161 I C 2.404 178.142 176.117 -0.632 0.000 1.129 161 I CA 1.293 62.300 61.300 -0.489 0.000 1.402 161 I CB -0.372 37.404 38.000 -0.372 0.000 1.069 161 I HN 0.291 nan 8.210 nan 0.000 0.424 162 A N 0.117 122.400 122.820 -0.895 0.000 2.169 162 A HA 0.349 4.708 4.320 0.066 0.000 0.210 162 A C 2.459 179.825 177.584 -0.363 0.000 1.168 162 A CA 0.728 52.291 52.037 -0.790 0.000 0.813 162 A CB -0.312 17.954 19.000 -1.224 0.000 0.861 162 A HN 0.322 nan 8.150 nan 0.000 0.481 163 A N 0.746 123.396 122.820 -0.284 0.000 1.896 163 A HA -0.296 4.063 4.320 0.066 0.000 0.220 163 A C 1.603 179.162 177.584 -0.042 0.000 1.206 163 A CA 2.270 54.245 52.037 -0.103 0.000 0.647 163 A CB -0.683 18.314 19.000 -0.005 0.000 0.828 163 A HN 0.444 nan 8.150 nan 0.000 0.455 164 D N -2.178 118.221 120.400 -0.002 0.000 2.413 164 D HA 0.366 5.045 4.640 0.066 0.000 0.237 164 D C 0.893 177.173 176.300 -0.035 0.000 1.171 164 D CA 1.091 55.071 54.000 -0.034 0.000 0.839 164 D CB -0.390 40.379 40.800 -0.052 0.000 0.950 164 D HN 0.603 nan 8.370 nan 0.000 0.499 165 G N -1.345 107.439 108.800 -0.027 0.000 2.260 165 G HA2 -0.104 3.896 3.960 0.066 0.000 0.179 165 G HA3 -0.104 3.896 3.960 0.066 0.000 0.179 165 G C 0.700 175.646 174.900 0.077 0.000 1.002 165 G CA -0.285 44.837 45.100 0.037 0.000 0.677 165 G HN 0.565 nan 8.290 nan 0.000 0.486 166 G N -0.033 108.731 108.800 -0.060 0.000 2.539 166 G HA2 0.740 4.739 3.960 0.066 0.000 0.258 166 G HA3 0.740 4.739 3.960 0.066 0.000 0.258 166 G C -0.382 174.577 174.900 0.098 0.000 1.202 166 G CA 0.273 45.300 45.100 -0.121 0.000 0.851 166 G HN 1.617 nan 8.290 nan 0.000 0.556 167 Y N -2.792 117.668 120.300 0.266 0.000 2.702 167 Y HA 0.678 5.268 4.550 0.066 0.000 0.336 167 Y C 0.514 176.678 175.900 0.441 0.000 1.203 167 Y CA -0.782 57.588 58.100 0.450 0.000 1.072 167 Y CB 0.528 39.120 38.460 0.220 0.000 1.327 167 Y HN 0.759 nan 8.280 nan 0.000 0.456 168 A N 1.366 124.440 122.820 0.423 0.000 1.903 168 A HA 0.438 4.798 4.320 0.066 0.000 0.217 168 A C -0.433 177.026 177.584 -0.208 0.000 1.387 168 A CA 0.834 52.765 52.037 -0.176 0.000 0.604 168 A CB -0.411 18.196 19.000 -0.655 0.000 1.043 168 A HN 0.579 nan 8.150 nan 0.000 0.481 169 F N 0.102 120.149 119.950 0.161 0.000 2.493 169 F HA 0.387 4.954 4.527 0.067 0.000 0.329 169 F C 0.188 176.097 175.800 0.183 0.000 1.126 169 F CA -0.674 57.430 58.000 0.174 0.000 0.937 169 F CB 1.753 40.769 39.000 0.028 0.000 1.146 169 F HN 0.055 nan 8.300 nan 0.000 0.442 170 K N 4.060 124.666 120.400 0.343 0.000 2.402 170 K HA 0.016 4.376 4.320 0.066 0.000 0.285 170 K C -0.022 176.701 176.600 0.205 0.000 1.054 170 K CA 0.005 56.360 56.287 0.113 0.000 1.001 170 K CB 0.176 32.690 32.500 0.022 0.000 0.946 170 K HN 0.637 nan 8.250 nan 0.000 0.473 178 I N -0.086 120.558 120.570 0.123 0.000 3.001 178 I HA 0.079 4.288 4.170 0.066 0.000 0.268 178 I C 1.320 177.628 176.117 0.318 0.000 1.267 178 I CA 0.410 61.819 61.300 0.182 0.000 1.472 178 I CB 0.100 38.104 38.000 0.007 0.000 1.089 178 I HN -0.001 nan 8.210 nan 0.000 0.468 179 K N 0.573 121.105 120.400 0.220 0.000 2.374 179 K HA 0.079 4.438 4.320 0.066 0.000 0.196 179 K C 0.038 176.749 176.600 0.185 0.000 1.023 179 K CA 0.015 56.411 56.287 0.182 0.000 1.103 179 K CB 0.254 32.827 32.500 0.121 0.000 0.848 179 K HN 0.209 nan 8.250 nan 0.000 0.528 180 D N 1.612 122.156 120.400 0.238 0.000 2.485 180 D HA 0.118 4.797 4.640 0.066 0.000 0.221 180 D C -1.162 175.324 176.300 0.312 0.000 1.112 180 D CA -0.186 53.967 54.000 0.256 0.000 0.911 180 D CB 0.645 41.598 40.800 0.255 0.000 1.019 180 D HN -0.247 nan 8.370 nan 0.000 0.516 181 V N 1.725 121.721 119.914 0.137 0.000 2.581 181 V HA 0.671 4.830 4.120 0.066 0.000 0.303 181 V C 1.143 177.075 176.094 -0.270 0.000 1.041 181 V CA -0.839 61.416 62.300 -0.074 0.000 0.907 181 V CB 2.055 33.772 31.823 -0.178 0.000 0.994 181 V HN 0.549 nan 8.190 nan 0.000 0.442 182 G N 1.639 110.009 108.800 -0.715 0.000 4.757 182 G HA2 0.355 4.354 3.960 0.066 0.000 0.303 182 G HA3 0.355 4.354 3.960 0.066 0.000 0.303 182 G C 0.556 175.234 174.900 -0.370 0.000 1.318 182 G CA 0.474 44.990 45.100 -0.974 0.000 1.020 182 G HN 0.830 nan 8.290 nan 0.000 0.589 183 V N -1.881 117.959 119.914 -0.124 0.000 3.590 183 V HA 0.182 4.341 4.120 0.066 0.000 0.265 183 V C 0.941 177.027 176.094 -0.013 0.000 1.239 183 V CA 1.164 63.491 62.300 0.046 0.000 1.117 183 V CB 0.544 32.416 31.823 0.082 0.000 0.818 183 V HN 0.295 nan 8.190 nan 0.000 0.451 184 D N 0.977 121.345 120.400 -0.054 0.000 2.538 184 D HA 0.099 4.779 4.640 0.066 0.000 0.231 184 D C 0.253 176.530 176.300 -0.039 0.000 1.229 184 D CA -0.207 53.772 54.000 -0.035 0.000 0.828 184 D CB -0.551 40.234 40.800 -0.025 0.000 1.035 184 D HN 0.666 nan 8.370 nan 0.000 0.495 185 N N 0.023 118.686 118.700 -0.062 0.000 2.413 185 N HA 0.360 5.140 4.740 0.066 0.000 0.266 185 N C 1.370 176.864 175.510 -0.027 0.000 1.238 185 N CA -0.033 52.992 53.050 -0.042 0.000 0.972 185 N CB 0.582 39.039 38.487 -0.050 0.000 1.210 185 N HN -0.116 nan 8.380 nan 0.000 0.547 186 A N -0.283 122.530 122.820 -0.012 0.000 1.948 186 A HA -0.065 4.295 4.320 0.066 0.000 0.220 186 A C 2.001 179.579 177.584 -0.009 0.000 1.177 186 A CA 2.124 54.157 52.037 -0.007 0.000 0.636 186 A CB -1.774 17.224 19.000 -0.004 0.000 0.815 186 A HN 0.816 nan 8.150 nan 0.000 0.449 187 G N -0.593 108.197 108.800 -0.018 0.000 2.484 187 G HA2 -0.015 3.984 3.960 0.066 0.000 0.215 187 G HA3 -0.015 3.984 3.960 0.066 0.000 0.215 187 G C 1.824 176.699 174.900 -0.042 0.000 1.219 187 G CA 1.649 46.734 45.100 -0.025 0.000 0.791 187 G HN 0.885 nan 8.290 nan 0.000 0.550 188 A N 0.663 123.432 122.820 -0.086 0.000 1.940 188 A HA -0.078 4.282 4.320 0.066 0.000 0.219 188 A C 2.310 179.858 177.584 -0.059 0.000 1.176 188 A CA 2.215 54.180 52.037 -0.119 0.000 0.631 188 A CB -0.415 18.525 19.000 -0.100 0.000 0.814 188 A HN 0.413 nan 8.150 nan 0.000 0.446 189 K N -0.432 119.953 120.400 -0.025 0.000 2.026 189 K HA -0.085 4.274 4.320 0.066 0.000 0.208 189 K C 2.379 178.997 176.600 0.030 0.000 1.048 189 K CA 1.225 57.512 56.287 -0.001 0.000 0.929 189 K CB -0.364 32.139 32.500 0.005 0.000 0.713 189 K HN 0.455 nan 8.250 nan 0.000 0.439 190 A N 1.113 123.971 122.820 0.063 0.000 1.851 190 A HA -0.129 4.230 4.320 0.066 0.000 0.216 190 A C 2.443 180.163 177.584 0.226 0.000 1.195 190 A CA 2.103 54.237 52.037 0.162 0.000 0.622 190 A CB -1.496 17.599 19.000 0.158 0.000 0.831 190 A HN 0.445 nan 8.150 nan 0.000 0.444 191 G N -0.267 108.620 108.800 0.145 0.000 2.476 191 G HA2 -0.227 3.773 3.960 0.066 0.000 0.218 191 G HA3 -0.227 3.773 3.960 0.066 0.000 0.218 191 G C 1.513 176.277 174.900 -0.227 0.000 1.164 191 G CA 1.380 46.343 45.100 -0.229 0.000 0.768 191 G HN 0.543 nan 8.290 nan 0.000 0.560 192 L N 0.825 121.980 121.223 -0.114 0.000 2.083 192 L HA 0.028 4.407 4.340 0.066 0.000 0.209 192 L C 2.871 179.721 176.870 -0.034 0.000 1.083 192 L CA 2.473 57.269 54.840 -0.073 0.000 0.752 192 L CB -0.856 41.181 42.059 -0.037 0.000 0.899 192 L HN 0.185 nan 8.230 nan 0.000 0.433 193 T N -0.781 113.779 114.554 0.011 0.000 2.788 193 T HA -0.208 4.182 4.350 0.066 0.000 0.268 193 T C 1.605 176.330 174.700 0.041 0.000 1.044 193 T CA 1.779 63.899 62.100 0.034 0.000 1.139 193 T CB -0.491 68.421 68.868 0.073 0.000 0.867 193 T HN 0.390 nan 8.240 nan 0.000 0.454 194 F N 1.314 121.204 119.950 -0.100 0.000 2.186 194 F HA 0.027 4.594 4.527 0.066 0.000 0.299 194 F C 1.885 177.595 175.800 -0.151 0.000 1.090 194 F CA 0.574 58.496 58.000 -0.130 0.000 1.307 194 F CB -0.283 38.504 39.000 -0.355 0.000 1.019 194 F HN 0.040 nan 8.300 nan 0.000 0.489 195 L N -0.247 120.934 121.223 -0.070 0.000 2.027 195 L HA -0.115 4.264 4.340 0.066 0.000 0.206 195 L C 2.152 178.969 176.870 -0.089 0.000 1.074 195 L CA 1.627 56.418 54.840 -0.082 0.000 0.745 195 L CB -0.954 41.066 42.059 -0.065 0.000 0.898 195 L HN 0.020 nan 8.230 nan 0.000 0.433 196 V N -0.096 119.773 119.914 -0.075 0.000 2.407 196 V HA -0.268 3.892 4.120 0.066 0.000 0.248 196 V C 2.251 178.292 176.094 -0.089 0.000 1.055 196 V CA 1.870 64.132 62.300 -0.065 0.000 1.049 196 V CB -0.859 30.938 31.823 -0.043 0.000 0.662 196 V HN 0.433 nan 8.190 nan 0.000 0.455 197 D N 0.106 120.428 120.400 -0.129 0.000 2.144 197 D HA -0.113 4.567 4.640 0.066 0.000 0.199 197 D C 2.109 178.316 176.300 -0.155 0.000 0.984 197 D CA 1.078 54.988 54.000 -0.150 0.000 0.834 197 D CB -0.236 40.447 40.800 -0.196 0.000 0.955 197 D HN 0.336 nan 8.370 nan 0.000 0.465 198 L N 0.168 121.277 121.223 -0.190 0.000 2.131 198 L HA -0.121 4.259 4.340 0.066 0.000 0.210 198 L C 2.337 179.197 176.870 -0.015 0.000 1.092 198 L CA 0.654 55.461 54.840 -0.055 0.000 0.759 198 L CB -0.202 41.839 42.059 -0.031 0.000 0.903 198 L HN 0.070 nan 8.230 nan 0.000 0.435 199 I N 0.139 120.677 120.570 -0.052 0.000 2.235 199 I HA -0.241 3.968 4.170 0.066 0.000 0.241 199 I C 2.451 178.525 176.117 -0.072 0.000 1.085 199 I CA 1.074 62.343 61.300 -0.051 0.000 1.378 199 I CB -0.285 37.684 38.000 -0.051 0.000 1.076 199 I HN 0.292 nan 8.210 nan 0.000 0.415 200 K N 0.757 121.110 120.400 -0.078 0.000 2.515 200 K HA -0.085 4.275 4.320 0.066 0.000 0.196 200 K C 0.632 177.164 176.600 -0.115 0.000 1.038 200 K CA 1.279 57.517 56.287 -0.081 0.000 0.967 200 K CB -0.605 31.856 32.500 -0.066 0.000 0.780 200 K HN 0.434 nan 8.250 nan 0.000 0.483 201 N N 0.873 119.473 118.700 -0.166 0.000 2.251 201 N HA 0.063 4.842 4.740 0.066 0.000 0.217 201 N C -0.641 174.618 175.510 -0.418 0.000 1.124 201 N CA -0.309 52.566 53.050 -0.290 0.000 0.843 201 N CB 0.417 38.697 38.487 -0.346 0.000 1.024 201 N HN 0.017 nan 8.380 nan 0.000 0.501 202 K N -0.794 119.470 120.400 -0.228 0.000 3.274 202 K HA -0.251 4.109 4.320 0.066 0.000 0.300 202 K C -0.116 176.424 176.600 -0.099 0.000 1.230 202 K CA 1.003 57.198 56.287 -0.153 0.000 0.884 202 K CB -2.384 30.036 32.500 -0.134 0.000 1.242 202 K HN 0.646 nan 8.250 nan 0.000 0.467 203 H N -1.271 117.790 119.070 -0.015 0.000 2.535 203 H HA 0.287 4.883 4.556 0.066 0.000 0.273 203 H C 0.736 176.072 175.328 0.012 0.000 0.983 203 H CA 0.532 56.583 56.048 0.005 0.000 1.238 203 H CB 0.329 30.096 29.762 0.007 0.000 1.412 203 H HN 0.092 nan 8.280 nan 0.000 0.562 204 M N 0.115 119.770 119.600 0.091 0.000 2.471 204 M HA 0.189 4.708 4.480 0.066 0.000 0.284 204 M C -1.430 174.860 176.300 -0.017 0.000 1.203 204 M CA -0.751 54.567 55.300 0.031 0.000 0.915 204 M CB 2.623 35.233 32.600 0.017 0.000 1.734 204 M HN -0.010 nan 8.290 nan 0.000 0.485 205 N N 0.524 119.204 118.700 -0.035 0.000 2.479 205 N HA 0.480 5.259 4.740 0.066 0.000 0.285 205 N C 0.458 175.931 175.510 -0.063 0.000 1.075 205 N CA -0.053 52.972 53.050 -0.042 0.000 0.967 205 N CB 1.644 40.110 38.487 -0.034 0.000 1.137 205 N HN 0.743 nan 8.380 nan 0.000 0.472 206 A N 1.223 124.012 122.820 -0.053 0.000 2.168 206 A HA -0.133 4.226 4.320 0.066 0.000 0.215 206 A C 0.968 178.520 177.584 -0.053 0.000 1.152 206 A CA 1.211 53.215 52.037 -0.055 0.000 0.716 206 A CB -0.320 18.655 19.000 -0.041 0.000 0.794 206 A HN 0.808 nan 8.150 nan 0.000 0.465 207 D N -1.851 118.521 120.400 -0.047 0.000 2.360 207 D HA 0.040 4.719 4.640 0.066 0.000 0.210 207 D C 0.246 176.518 176.300 -0.046 0.000 1.047 207 D CA 0.303 54.280 54.000 -0.038 0.000 0.854 207 D CB -1.064 39.721 40.800 -0.026 0.000 0.936 207 D HN 0.067 nan 8.370 nan 0.000 0.514 208 T N 2.198 116.712 114.554 -0.067 0.000 2.866 208 T HA 0.228 4.617 4.350 0.066 0.000 0.293 208 T C -0.027 174.620 174.700 -0.088 0.000 1.005 208 T CA 0.293 62.345 62.100 -0.080 0.000 1.162 208 T CB 0.539 69.338 68.868 -0.116 0.000 0.968 208 T HN 0.395 nan 8.240 nan 0.000 0.530 209 D N 1.535 121.900 120.400 -0.059 0.000 2.712 209 D HA 0.160 4.840 4.640 0.066 0.000 0.252 209 D C 1.048 177.322 176.300 -0.043 0.000 1.123 209 D CA -0.953 53.023 54.000 -0.039 0.000 1.109 209 D CB 0.041 40.844 40.800 0.005 0.000 1.313 209 D HN 0.338 nan 8.370 nan 0.000 0.629 210 Y N 0.531 120.754 120.300 -0.129 0.000 2.070 210 Y HA -0.208 4.381 4.550 0.066 0.000 0.280 210 Y C 2.581 178.456 175.900 -0.042 0.000 1.148 210 Y CA 2.702 60.724 58.100 -0.130 0.000 1.125 210 Y CB -0.375 38.017 38.460 -0.114 0.000 0.975 210 Y HN 0.309 nan 8.280 nan 0.000 0.492 211 S N 0.457 116.261 115.700 0.174 0.000 2.359 211 S HA -0.219 4.290 4.470 0.066 0.000 0.224 211 S C 2.036 176.646 174.600 0.018 0.000 1.035 211 S CA 1.766 60.032 58.200 0.110 0.000 1.018 211 S CB -0.583 62.682 63.200 0.108 0.000 0.876 211 S HN 0.461 nan 8.310 nan 0.000 0.448 212 I N 1.594 122.165 120.570 0.002 0.000 2.179 212 I HA -0.237 3.972 4.170 0.066 0.000 0.242 212 I C 2.697 178.802 176.117 -0.020 0.000 1.088 212 I CA 1.201 62.496 61.300 -0.008 0.000 1.357 212 I CB -0.513 37.479 38.000 -0.014 0.000 1.051 212 I HN 0.274 nan 8.210 nan 0.000 0.409 213 A N 0.213 122.996 122.820 -0.062 0.000 1.898 213 A HA -0.258 4.101 4.320 0.066 0.000 0.216 213 A C 2.308 179.869 177.584 -0.039 0.000 1.181 213 A CA 1.902 53.906 52.037 -0.055 0.000 0.620 213 A CB -0.625 18.309 19.000 -0.109 0.000 0.819 213 A HN 0.502 nan 8.150 nan 0.000 0.442 214 E N -0.094 120.028 120.200 -0.130 0.000 2.031 214 E HA -0.131 4.258 4.350 0.066 0.000 0.193 214 E C 2.183 178.809 176.600 0.043 0.000 0.994 214 E CA 1.157 57.514 56.400 -0.072 0.000 0.800 214 E CB -0.305 29.318 29.700 -0.129 0.000 0.752 214 E HN 0.499 nan 8.360 nan 0.000 0.447 215 A N 1.232 124.069 122.820 0.028 0.000 1.908 215 A HA -0.177 4.182 4.320 0.066 0.000 0.218 215 A C 2.416 180.020 177.584 0.034 0.000 1.181 215 A CA 2.151 54.208 52.037 0.033 0.000 0.627 215 A CB -0.949 18.067 19.000 0.025 0.000 0.818 215 A HN 0.450 nan 8.150 nan 0.000 0.445 216 A N -1.327 121.520 122.820 0.044 0.000 1.877 216 A HA -0.044 4.316 4.320 0.066 0.000 0.216 216 A C 2.081 179.702 177.584 0.062 0.000 1.186 216 A CA 1.680 53.746 52.037 0.047 0.000 0.620 216 A CB -0.725 18.309 19.000 0.056 0.000 0.822 216 A HN 0.681 nan 8.150 nan 0.000 0.443 217 F N 1.314 121.251 119.950 -0.023 0.000 2.113 217 F HA -0.137 4.430 4.527 0.066 0.000 0.297 217 F C 1.969 177.751 175.800 -0.030 0.000 1.103 217 F CA 1.988 59.976 58.000 -0.021 0.000 1.248 217 F CB -0.472 38.509 39.000 -0.030 0.000 0.999 217 F HN 0.294 nan 8.300 nan 0.000 0.475 218 N N -0.110 118.584 118.700 -0.009 0.000 2.520 218 N HA -0.124 4.655 4.740 0.066 0.000 0.185 218 N C 1.100 176.534 175.510 -0.126 0.000 1.068 218 N CA 0.527 53.522 53.050 -0.093 0.000 0.911 218 N CB -0.085 38.412 38.487 0.018 0.000 0.961 218 N HN 0.372 nan 8.380 nan 0.000 0.446 219 K N -0.074 120.264 120.400 -0.104 0.000 2.358 219 K HA 0.105 4.465 4.320 0.066 0.000 0.197 219 K C 0.784 177.317 176.600 -0.112 0.000 1.025 219 K CA 0.080 56.318 56.287 -0.083 0.000 1.104 219 K CB 0.873 33.349 32.500 -0.040 0.000 0.855 219 K HN 0.140 nan 8.250 nan 0.000 0.531 220 G N 2.171 110.856 108.800 -0.193 0.000 2.143 220 G HA2 -0.292 3.707 3.960 0.066 0.000 0.248 220 G HA3 -0.292 3.707 3.960 0.066 0.000 0.248 220 G C 0.471 175.308 174.900 -0.105 0.000 0.991 220 G CA 0.486 45.473 45.100 -0.189 0.000 0.689 220 G HN 0.459 nan 8.290 nan 0.000 0.522 221 E N -0.854 119.306 120.200 -0.068 0.000 2.299 221 E HA 0.103 4.492 4.350 0.066 0.000 0.193 221 E C 1.140 177.747 176.600 0.013 0.000 0.998 221 E CA 1.058 57.447 56.400 -0.018 0.000 0.851 221 E CB 0.343 30.043 29.700 -0.001 0.000 0.795 221 E HN 0.369 nan 8.360 nan 0.000 0.492 222 T N -1.433 113.140 114.554 0.030 0.000 2.893 222 T HA 0.486 4.875 4.350 0.066 0.000 0.291 222 T C 0.276 175.062 174.700 0.142 0.000 1.028 222 T CA -0.199 61.965 62.100 0.107 0.000 0.995 222 T CB 1.762 70.734 68.868 0.174 0.000 1.051 222 T HN -0.027 nan 8.240 nan 0.000 0.470 223 A N 3.957 126.876 122.820 0.166 0.000 2.021 223 A HA 0.433 4.793 4.320 0.066 0.000 0.216 223 A C 0.800 178.621 177.584 0.396 0.000 1.163 223 A CA 0.723 52.883 52.037 0.206 0.000 0.676 223 A CB -0.175 18.907 19.000 0.136 0.000 0.818 223 A HN 0.739 nan 8.150 nan 0.000 0.453 224 M N -2.205 117.607 119.600 0.352 0.000 2.593 224 M HA 0.508 5.027 4.480 0.066 0.000 0.290 224 M C -0.623 175.723 176.300 0.077 0.000 1.244 224 M CA -0.285 55.158 55.300 0.238 0.000 0.857 224 M CB 2.528 35.183 32.600 0.091 0.000 1.738 224 M HN 0.059 nan 8.290 nan 0.000 0.461 225 T N 0.797 115.223 114.554 -0.213 0.000 2.792 225 T HA 0.775 5.164 4.350 0.066 0.000 0.303 225 T C -2.057 172.536 174.700 -0.178 0.000 1.310 225 T CA -0.546 61.427 62.100 -0.212 0.000 1.007 225 T CB 1.475 70.036 68.868 -0.511 0.000 1.335 225 T HN 0.585 nan 8.240 nan 0.000 0.504 226 I N 3.456 123.999 120.570 -0.046 0.000 2.439 226 I HA 0.541 4.750 4.170 0.066 0.000 0.285 226 I C -0.325 175.909 176.117 0.194 0.000 1.021 226 I CA -0.742 60.555 61.300 -0.005 0.000 1.091 226 I CB 1.711 39.630 38.000 -0.135 0.000 1.242 226 I HN 0.466 nan 8.210 nan 0.000 0.439 227 N N 2.832 121.603 118.700 0.117 0.000 3.039 227 N HA 0.587 5.366 4.740 0.066 0.000 0.257 227 N C -0.777 174.622 175.510 -0.185 0.000 1.497 227 N CA -0.372 52.776 53.050 0.163 0.000 0.861 227 N CB 2.521 41.048 38.487 0.067 0.000 1.479 227 N HN 0.641 nan 8.380 nan 0.000 0.547 228 G N -0.115 108.176 108.800 -0.848 0.000 2.613 228 G HA2 0.457 4.457 3.960 0.066 0.000 0.303 228 G HA3 0.457 4.457 3.960 0.066 0.000 0.303 228 G C -1.940 171.996 174.900 -1.607 0.000 1.312 228 G CA -1.081 43.085 45.100 -1.556 0.000 1.036 228 G HN 0.317 nan 8.290 nan 0.000 0.513 229 P HA -0.089 nan 4.420 nan 0.000 0.219 229 P C 1.219 177.745 177.300 -1.289 0.000 1.146 229 P CA 1.283 63.102 63.100 -2.134 0.000 0.808 229 P CB 0.010 30.849 31.700 -1.434 0.000 0.779 230 W N -0.691 120.322 121.300 -0.477 0.000 2.611 230 W HA 0.187 4.886 4.660 0.064 0.000 0.251 230 W C 1.438 177.892 176.519 -0.108 0.000 1.265 230 W CA 0.729 57.934 57.345 -0.232 0.000 1.295 230 W CB -1.615 27.764 29.460 -0.135 0.000 1.129 230 W HN -0.113 nan 8.180 nan 0.000 0.630 231 A N -0.804 121.843 122.820 -0.288 0.000 2.390 231 A HA 0.211 4.570 4.320 0.066 0.000 0.232 231 A C 1.348 179.004 177.584 0.119 0.000 1.233 231 A CA -0.054 52.004 52.037 0.035 0.000 0.907 231 A CB -0.922 18.108 19.000 0.051 0.000 0.967 231 A HN 0.308 nan 8.150 nan 0.000 0.512 232 W N 1.433 122.700 121.300 -0.056 0.000 2.358 232 W HA -0.162 4.538 4.660 0.066 0.000 0.303 232 W C 2.644 179.166 176.519 0.006 0.000 1.208 232 W CA 1.294 58.619 57.345 -0.033 0.000 1.274 232 W CB -1.503 27.991 29.460 0.056 0.000 1.138 232 W HN 0.536 nan 8.180 nan 0.000 0.515 233 S N 0.215 116.078 115.700 0.271 0.000 2.399 233 S HA -0.211 4.298 4.470 0.066 0.000 0.231 233 S C 1.664 176.340 174.600 0.127 0.000 1.022 233 S CA 1.545 59.853 58.200 0.181 0.000 0.983 233 S CB -0.762 62.523 63.200 0.142 0.000 0.803 233 S HN 0.181 nan 8.310 nan 0.000 0.480 234 N N 1.443 120.215 118.700 0.119 0.000 2.270 234 N HA 0.197 4.976 4.740 0.066 0.000 0.181 234 N C 1.471 177.011 175.510 0.050 0.000 1.016 234 N CA 1.220 54.325 53.050 0.091 0.000 0.870 234 N CB -0.364 38.193 38.487 0.117 0.000 0.979 234 N HN 0.559 nan 8.380 nan 0.000 0.431 235 I N -0.111 120.459 120.570 -0.000 0.000 2.716 235 I HA -0.105 4.104 4.170 0.066 0.000 0.259 235 I C 1.084 177.171 176.117 -0.050 0.000 1.172 235 I CA 0.577 61.804 61.300 -0.121 0.000 1.478 235 I CB -0.146 37.560 38.000 -0.490 0.000 1.104 235 I HN 0.021 nan 8.210 nan 0.000 0.439 236 D N 0.918 121.356 120.400 0.064 0.000 2.182 236 D HA -0.139 4.541 4.640 0.066 0.000 0.201 236 D C 2.124 178.479 176.300 0.092 0.000 0.986 236 D CA 1.568 55.661 54.000 0.156 0.000 0.847 236 D CB -0.156 40.744 40.800 0.166 0.000 0.942 236 D HN 0.302 nan 8.370 nan 0.000 0.467 237 T N 0.295 114.887 114.554 0.064 0.000 2.896 237 T HA -0.103 4.286 4.350 0.066 0.000 0.263 237 T C 2.077 176.794 174.700 0.028 0.000 1.050 237 T CA 1.281 63.408 62.100 0.045 0.000 1.140 237 T CB -0.180 68.714 68.868 0.044 0.000 0.877 237 T HN 0.200 nan 8.240 nan 0.000 0.457 238 S N 1.417 117.128 115.700 0.017 0.000 2.493 238 S HA -0.114 4.395 4.470 0.066 0.000 0.243 238 S C 1.045 175.638 174.600 -0.012 0.000 0.991 238 S CA 0.816 59.013 58.200 -0.005 0.000 0.957 238 S CB -0.588 62.596 63.200 -0.027 0.000 0.756 238 S HN 0.336 nan 8.310 nan 0.000 0.521 239 K N 0.225 120.631 120.400 0.010 0.000 3.162 239 K HA -0.112 4.247 4.320 0.066 0.000 0.268 239 K C -1.185 175.408 176.600 -0.012 0.000 1.062 239 K CA 0.573 56.865 56.287 0.008 0.000 0.769 239 K CB -1.991 30.508 32.500 -0.002 0.000 1.274 239 K HN 0.437 nan 8.250 nan 0.000 0.478 240 V N 1.862 121.774 119.914 -0.003 0.000 2.409 240 V HA 0.150 4.309 4.120 0.066 0.000 0.291 240 V C 0.435 176.564 176.094 0.058 0.000 1.020 240 V CA -0.924 61.353 62.300 -0.038 0.000 0.848 240 V CB 1.623 33.342 31.823 -0.172 0.000 0.990 240 V HN 0.317 nan 8.190 nan 0.000 0.430 241 N N 4.854 123.556 118.700 0.003 0.000 2.406 241 N HA 0.143 4.923 4.740 0.066 0.000 0.269 241 N C -0.717 174.783 175.510 -0.017 0.000 1.210 241 N CA -0.078 52.962 53.050 -0.016 0.000 0.966 241 N CB -0.090 38.362 38.487 -0.059 0.000 1.293 241 N HN 0.639 nan 8.380 nan 0.000 0.491 242 Y N 0.965 121.171 120.300 -0.156 0.000 2.567 242 Y HA 0.903 5.492 4.550 0.065 0.000 0.333 242 Y C 0.320 176.010 175.900 -0.350 0.000 1.106 242 Y CA -1.540 56.434 58.100 -0.208 0.000 1.157 242 Y CB 0.861 39.318 38.460 -0.005 0.000 1.277 242 Y HN 0.262 nan 8.280 nan 0.000 0.490 243 G N 0.307 108.762 108.800 -0.576 0.000 2.619 243 G HA2 0.593 4.592 3.960 0.066 0.000 0.296 243 G HA3 0.593 4.592 3.960 0.066 0.000 0.296 243 G C -2.205 172.538 174.900 -0.262 0.000 1.334 243 G CA -1.101 43.627 45.100 -0.620 0.000 0.934 243 G HN 0.686 nan 8.290 nan 0.000 0.476 244 V N 0.266 120.098 119.914 -0.136 0.000 2.540 244 V HA 0.825 4.985 4.120 0.066 0.000 0.302 244 V C 0.226 176.355 176.094 0.058 0.000 1.035 244 V CA -0.435 61.861 62.300 -0.007 0.000 0.873 244 V CB 1.455 33.198 31.823 -0.132 0.000 0.992 244 V HN 0.972 nan 8.190 nan 0.000 0.428 245 T N 2.348 116.961 114.554 0.099 0.000 2.754 245 T HA 0.508 4.898 4.350 0.066 0.000 0.296 245 T C -0.963 173.731 174.700 -0.011 0.000 1.205 245 T CA -0.264 61.861 62.100 0.042 0.000 1.009 245 T CB 1.944 70.835 68.868 0.040 0.000 1.368 245 T HN 0.598 nan 8.240 nan 0.000 0.509 246 V N 2.873 122.761 119.914 -0.044 0.000 2.843 246 V HA 0.423 4.582 4.120 0.066 0.000 0.305 246 V C 0.152 176.191 176.094 -0.092 0.000 1.065 246 V CA -0.083 62.181 62.300 -0.059 0.000 1.116 246 V CB 0.054 31.839 31.823 -0.064 0.000 0.968 246 V HN 0.743 nan 8.190 nan 0.000 0.487 247 L N 7.359 128.532 121.223 -0.085 0.000 2.467 247 L HA 0.312 4.691 4.340 0.066 0.000 0.270 247 L C -1.927 174.851 176.870 -0.154 0.000 1.205 247 L CA -1.341 53.424 54.840 -0.125 0.000 0.828 247 L CB 0.156 42.183 42.059 -0.054 0.000 1.101 247 L HN 0.564 nan 8.230 nan 0.000 0.479 248 P HA 0.086 nan 4.420 nan 0.000 0.272 248 P C -0.690 176.593 177.300 -0.028 0.000 1.240 248 P CA -0.406 62.507 63.100 -0.312 0.000 0.791 248 P CB 0.513 31.754 31.700 -0.766 0.000 0.978 249 T N -1.736 112.845 114.554 0.045 0.000 2.927 249 T HA 0.617 5.007 4.350 0.066 0.000 0.281 249 T C -0.971 173.926 174.700 0.329 0.000 0.998 249 T CA -0.461 61.730 62.100 0.151 0.000 1.019 249 T CB 0.460 69.351 68.868 0.039 0.000 1.061 249 T HN 0.181 nan 8.240 nan 0.000 0.518 250 F N 1.552 121.523 119.950 0.035 0.000 2.536 250 F HA 0.486 5.052 4.527 0.065 0.000 0.322 250 F C 0.387 176.112 175.800 -0.126 0.000 1.144 250 F CA -1.474 56.462 58.000 -0.106 0.000 0.924 250 F CB 1.097 39.928 39.000 -0.282 0.000 1.181 250 F HN 0.901 nan 8.300 nan 0.000 0.438 251 K N 4.388 124.432 120.400 -0.594 0.000 3.071 251 K HA -0.208 4.152 4.320 0.066 0.000 0.265 251 K C 0.961 177.410 176.600 -0.251 0.000 1.060 251 K CA 0.850 56.830 56.287 -0.512 0.000 0.767 251 K CB -1.669 30.407 32.500 -0.708 0.000 1.241 251 K HN 1.439 nan 8.250 nan 0.000 0.486 252 G N -0.604 108.107 108.800 -0.148 0.000 2.212 252 G HA2 -0.328 3.671 3.960 0.066 0.000 0.266 252 G HA3 -0.328 3.671 3.960 0.066 0.000 0.266 252 G C -0.017 174.845 174.900 -0.065 0.000 0.978 252 G CA 0.684 45.732 45.100 -0.087 0.000 0.632 252 G HN 0.295 nan 8.290 nan 0.000 0.537 253 Q N 0.739 120.498 119.800 -0.069 0.000 2.235 253 Q HA 0.486 4.866 4.340 0.066 0.000 0.250 253 Q C -2.401 173.601 176.000 0.004 0.000 0.909 253 Q CA -2.086 53.693 55.803 -0.040 0.000 0.910 253 Q CB 1.313 30.019 28.738 -0.054 0.000 1.223 253 Q HN 0.214 nan 8.270 nan 0.000 0.432 254 P HA 0.067 nan 4.420 nan 0.000 0.271 254 P C -0.510 176.798 177.300 0.013 0.000 1.218 254 P CA 0.083 63.184 63.100 0.002 0.000 0.780 254 P CB 0.656 32.339 31.700 -0.027 0.000 0.901 255 S N 2.004 117.730 115.700 0.044 0.000 2.564 255 S HA 0.154 4.664 4.470 0.066 0.000 0.278 255 S C 0.268 174.842 174.600 -0.043 0.000 1.333 255 S CA 0.038 58.256 58.200 0.030 0.000 1.048 255 S CB -0.047 63.231 63.200 0.130 0.000 0.900 255 S HN 0.212 nan 8.310 nan 0.000 0.505 256 K N 3.869 124.199 120.400 -0.118 0.000 2.360 256 K HA 0.316 4.676 4.320 0.066 0.000 0.235 256 K C -2.474 174.046 176.600 -0.133 0.000 1.077 256 K CA -1.962 54.252 56.287 -0.120 0.000 1.035 256 K CB 0.774 33.189 32.500 -0.142 0.000 1.623 256 K HN 0.349 nan 8.250 nan 0.000 0.462 257 P HA 0.139 nan 4.420 nan 0.000 0.281 257 P C -0.503 176.800 177.300 0.006 0.000 1.249 257 P CA -0.518 62.541 63.100 -0.067 0.000 0.810 257 P CB 0.685 32.358 31.700 -0.045 0.000 1.008 258 F N 0.662 120.675 119.950 0.105 0.000 2.518 258 F HA 0.074 4.641 4.527 0.066 0.000 0.359 258 F C 0.888 176.790 175.800 0.169 0.000 1.118 258 F CA 0.314 58.406 58.000 0.154 0.000 1.287 258 F CB 0.216 39.319 39.000 0.172 0.000 1.132 258 F HN -0.011 nan 8.300 nan 0.000 0.587 259 V N 2.594 122.773 119.914 0.441 0.000 2.398 259 V HA 0.605 4.764 4.120 0.066 0.000 0.286 259 V C 0.369 176.683 176.094 0.366 0.000 1.026 259 V CA -0.812 61.686 62.300 0.329 0.000 0.868 259 V CB 1.243 33.225 31.823 0.266 0.000 0.982 259 V HN 0.883 nan 8.190 nan 0.000 0.443 260 G N 3.469 112.460 108.800 0.318 0.000 2.335 260 G HA2 0.580 4.580 3.960 0.066 0.000 0.316 260 G HA3 0.580 4.580 3.960 0.066 0.000 0.316 260 G C -0.982 174.030 174.900 0.186 0.000 1.129 260 G CA -0.382 44.906 45.100 0.313 0.000 0.899 260 G HN 0.551 nan 8.290 nan 0.000 0.448 261 V N 4.025 124.081 119.914 0.237 0.000 2.326 261 V HA 0.214 4.374 4.120 0.066 0.000 0.281 261 V C 0.041 176.125 176.094 -0.016 0.000 1.015 261 V CA -0.835 61.462 62.300 -0.004 0.000 0.823 261 V CB 1.246 32.910 31.823 -0.266 0.000 1.009 261 V HN 0.712 nan 8.190 nan 0.000 0.436 262 L N 5.644 126.843 121.223 -0.040 0.000 2.562 262 L HA 0.322 4.701 4.340 0.066 0.000 0.271 262 L C 0.415 177.240 176.870 -0.075 0.000 1.167 262 L CA 1.355 56.164 54.840 -0.051 0.000 0.917 262 L CB 0.364 42.433 42.059 0.016 0.000 1.187 262 L HN 0.753 nan 8.230 nan 0.000 0.482 263 S N 3.388 118.979 115.700 -0.181 0.000 2.599 263 S HA 0.892 5.402 4.470 0.066 0.000 0.294 263 S C -0.673 173.786 174.600 -0.236 0.000 1.094 263 S CA -0.453 57.593 58.200 -0.257 0.000 0.931 263 S CB 1.863 64.777 63.200 -0.476 0.000 1.093 263 S HN 0.839 nan 8.310 nan 0.000 0.488 264 A N 1.175 123.879 122.820 -0.194 0.000 2.291 264 A HA 0.778 5.138 4.320 0.066 0.000 0.311 264 A C 0.218 177.899 177.584 0.163 0.000 1.224 264 A CA -0.582 51.246 52.037 -0.348 0.000 0.821 264 A CB 0.405 18.927 19.000 -0.797 0.000 1.172 264 A HN 0.901 nan 8.150 nan 0.000 0.494 265 G N 0.951 109.919 108.800 0.281 0.000 2.471 265 G HA2 0.613 4.613 3.960 0.066 0.000 0.332 265 G HA3 0.613 4.613 3.960 0.066 0.000 0.332 265 G C -0.665 174.238 174.900 0.004 0.000 1.176 265 G CA -0.656 44.541 45.100 0.162 0.000 0.949 265 G HN 0.673 nan 8.290 nan 0.000 0.488 266 I N 1.331 121.915 120.570 0.023 0.000 2.378 266 I HA 0.162 4.371 4.170 0.066 0.000 0.291 266 I C -0.141 175.981 176.117 0.009 0.000 0.992 266 I CA -0.980 60.335 61.300 0.024 0.000 1.154 266 I CB 1.783 39.828 38.000 0.075 0.000 1.315 266 I HN 0.332 nan 8.210 nan 0.000 0.448 267 N N 4.272 122.982 118.700 0.017 0.000 2.411 267 N HA 0.024 4.804 4.740 0.066 0.000 0.261 267 N C 0.849 176.361 175.510 0.002 0.000 1.248 267 N CA 0.324 53.407 53.050 0.054 0.000 0.885 267 N CB 1.563 40.062 38.487 0.021 0.000 1.062 267 N HN 0.806 nan 8.380 nan 0.000 0.471 268 A N 3.860 126.674 122.820 -0.010 0.000 2.019 268 A HA -0.048 4.312 4.320 0.066 0.000 0.219 268 A C 1.722 179.282 177.584 -0.041 0.000 1.164 268 A CA 1.688 53.712 52.037 -0.023 0.000 0.644 268 A CB -0.348 18.634 19.000 -0.030 0.000 0.805 268 A HN 0.735 nan 8.150 nan 0.000 0.449 269 A N -0.680 122.100 122.820 -0.067 0.000 2.278 269 A HA 0.385 4.744 4.320 0.066 0.000 0.212 269 A C 1.182 178.728 177.584 -0.064 0.000 1.213 269 A CA 0.601 52.593 52.037 -0.075 0.000 0.840 269 A CB -0.444 18.489 19.000 -0.112 0.000 0.866 269 A HN 0.392 nan 8.150 nan 0.000 0.489 270 S N 1.125 116.796 115.700 -0.050 0.000 2.523 270 S HA 0.351 4.860 4.470 0.066 0.000 0.275 270 S C -1.326 173.259 174.600 -0.026 0.000 1.281 270 S CA -1.142 57.033 58.200 -0.043 0.000 1.050 270 S CB 0.904 64.083 63.200 -0.035 0.000 0.937 270 S HN 0.309 nan 8.310 nan 0.000 0.492 271 P HA 0.132 nan 4.420 nan 0.000 0.255 271 P C -0.294 177.004 177.300 -0.004 0.000 1.248 271 P CA 0.182 63.274 63.100 -0.015 0.000 0.807 271 P CB 0.085 31.774 31.700 -0.019 0.000 1.150 272 N N 0.603 119.300 118.700 -0.005 0.000 2.458 272 N HA 0.118 4.897 4.740 0.066 0.000 0.274 272 N C 1.002 176.523 175.510 0.019 0.000 1.242 272 N CA -0.227 52.828 53.050 0.009 0.000 0.904 272 N CB 0.508 38.995 38.487 -0.000 0.000 1.206 272 N HN 0.211 nan 8.380 nan 0.000 0.510 273 K N 1.014 121.427 120.400 0.022 0.000 2.063 273 K HA -0.149 4.210 4.320 0.066 0.000 0.208 273 K C 1.132 177.764 176.600 0.054 0.000 1.048 273 K CA 1.372 57.681 56.287 0.036 0.000 0.928 273 K CB 0.232 32.752 32.500 0.033 0.000 0.713 273 K HN 0.116 nan 8.250 nan 0.000 0.442 274 E N 1.029 121.261 120.200 0.053 0.000 2.106 274 E HA -0.108 4.282 4.350 0.066 0.000 0.192 274 E C 1.931 178.586 176.600 0.092 0.000 0.984 274 E CA 0.792 57.233 56.400 0.067 0.000 0.806 274 E CB -0.117 29.620 29.700 0.061 0.000 0.750 274 E HN 0.187 nan 8.360 nan 0.000 0.458 275 L N 0.048 121.330 121.223 0.097 0.000 2.093 275 L HA -0.126 4.253 4.340 0.066 0.000 0.208 275 L C 2.347 179.261 176.870 0.074 0.000 1.085 275 L CA 1.002 55.932 54.840 0.149 0.000 0.755 275 L CB -0.432 41.719 42.059 0.154 0.000 0.904 275 L HN 0.173 nan 8.230 nan 0.000 0.435 276 A N 0.109 122.950 122.820 0.035 0.000 1.902 276 A HA -0.269 4.090 4.320 0.066 0.000 0.217 276 A C 2.382 179.999 177.584 0.055 0.000 1.181 276 A CA 2.034 54.088 52.037 0.027 0.000 0.623 276 A CB -0.461 18.563 19.000 0.040 0.000 0.818 276 A HN 0.336 nan 8.150 nan 0.000 0.443 277 K N -0.316 120.123 120.400 0.065 0.000 2.009 277 K HA -0.259 4.100 4.320 0.066 0.000 0.210 277 K C 2.067 178.654 176.600 -0.022 0.000 1.049 277 K CA 1.963 58.271 56.287 0.035 0.000 0.929 277 K CB -0.214 32.332 32.500 0.077 0.000 0.714 277 K HN 0.386 nan 8.250 nan 0.000 0.440 278 E N 0.266 120.510 120.200 0.073 0.000 2.097 278 E HA -0.227 4.162 4.350 0.066 0.000 0.196 278 E C 1.747 178.463 176.600 0.195 0.000 1.000 278 E CA 1.602 58.102 56.400 0.166 0.000 0.804 278 E CB -0.453 29.428 29.700 0.303 0.000 0.740 278 E HN 0.409 nan 8.360 nan 0.000 0.454 279 F N 0.431 120.276 119.950 -0.175 0.000 2.084 279 F HA -0.057 4.484 4.527 0.024 0.000 0.296 279 F C 1.900 177.615 175.800 -0.140 0.000 1.111 279 F CA 1.580 59.336 58.000 -0.406 0.000 1.224 279 F CB -0.365 38.161 39.000 -0.790 0.000 0.991 279 F HN 0.048 nan 8.300 nan 0.000 0.471 280 L N -0.122 120.961 121.223 -0.233 0.000 2.046 280 L HA -0.188 4.191 4.340 0.066 0.000 0.208 280 L C 2.419 179.029 176.870 -0.435 0.000 1.077 280 L CA 1.730 56.332 54.840 -0.398 0.000 0.747 280 L CB -0.749 41.004 42.059 -0.511 0.000 0.896 280 L HN 0.207 nan 8.230 nan 0.000 0.432 281 E N -0.093 119.840 120.200 -0.444 0.000 2.051 281 E HA -0.102 4.287 4.350 0.066 0.000 0.189 281 E C 1.426 177.941 176.600 -0.142 0.000 0.979 281 E CA 0.850 56.991 56.400 -0.431 0.000 0.803 281 E CB 0.122 29.442 29.700 -0.633 0.000 0.761 281 E HN 0.464 nan 8.360 nan 0.000 0.451 282 N N -0.952 117.688 118.700 -0.100 0.000 2.280 282 N HA 0.032 4.812 4.740 0.066 0.000 0.192 282 N C 0.362 175.642 175.510 -0.383 0.000 1.109 282 N CA 0.467 53.427 53.050 -0.151 0.000 0.855 282 N CB 0.601 39.025 38.487 -0.106 0.000 0.974 282 N HN 0.202 nan 8.380 nan 0.000 0.482 283 Y N -0.444 119.723 120.300 -0.221 0.000 2.817 283 Y HA 0.180 4.753 4.550 0.037 0.000 0.257 283 Y C 1.794 177.474 175.900 -0.365 0.000 1.055 283 Y CA -0.316 57.618 58.100 -0.277 0.000 1.319 283 Y CB -0.257 37.989 38.460 -0.356 0.000 1.481 283 Y HN -0.146 nan 8.280 nan 0.000 0.471 284 L N -0.033 120.938 121.223 -0.419 0.000 2.023 284 L HA 0.056 4.435 4.340 0.066 0.000 0.205 284 L C 0.876 177.666 176.870 -0.135 0.000 1.073 284 L CA 1.645 56.307 54.840 -0.296 0.000 0.745 284 L CB -0.571 41.301 42.059 -0.312 0.000 0.900 284 L HN 0.071 nan 8.230 nan 0.000 0.435 285 L N 2.179 123.345 121.223 -0.096 0.000 2.544 285 L HA 0.173 4.552 4.340 0.066 0.000 0.240 285 L C 0.137 177.010 176.870 0.005 0.000 1.421 285 L CA 0.610 55.457 54.840 0.012 0.000 1.206 285 L CB -2.482 39.682 42.059 0.175 0.000 1.463 285 L HN 0.541 nan 8.230 nan 0.000 0.437 286 T N -5.472 109.041 114.554 -0.068 0.000 2.841 286 T HA 0.360 4.749 4.350 0.066 0.000 0.296 286 T C 0.744 175.351 174.700 -0.155 0.000 1.166 286 T CA -0.780 61.269 62.100 -0.085 0.000 1.007 286 T CB 2.022 70.825 68.868 -0.109 0.000 1.253 286 T HN -0.005 nan 8.240 nan 0.000 0.511 287 D N 0.636 120.948 120.400 -0.146 0.000 2.117 287 D HA -0.062 4.618 4.640 0.066 0.000 0.197 287 D C 1.739 177.812 176.300 -0.379 0.000 0.987 287 D CA 1.545 55.386 54.000 -0.265 0.000 0.829 287 D CB -0.052 40.707 40.800 -0.068 0.000 0.961 287 D HN 0.749 nan 8.370 nan 0.000 0.460 288 E N 0.148 120.226 120.200 -0.204 0.000 2.152 288 E HA 0.003 4.393 4.350 0.066 0.000 0.192 288 E C 2.140 178.641 176.600 -0.164 0.000 0.983 288 E CA 1.016 57.321 56.400 -0.158 0.000 0.818 288 E CB -0.533 29.119 29.700 -0.081 0.000 0.758 288 E HN 0.291 nan 8.360 nan 0.000 0.467 289 G N 0.950 109.651 108.800 -0.166 0.000 2.414 289 G HA2 -0.208 3.791 3.960 0.066 0.000 0.215 289 G HA3 -0.208 3.791 3.960 0.066 0.000 0.215 289 G C 1.499 176.308 174.900 -0.151 0.000 1.188 289 G CA 0.482 45.506 45.100 -0.127 0.000 0.783 289 G HN 0.156 nan 8.290 nan 0.000 0.537 290 L N 0.278 121.357 121.223 -0.240 0.000 2.201 290 L HA 0.006 4.385 4.340 0.066 0.000 0.212 290 L C 2.693 179.406 176.870 -0.262 0.000 1.105 290 L CA 1.089 55.800 54.840 -0.215 0.000 0.775 290 L CB -0.266 41.675 42.059 -0.198 0.000 0.913 290 L HN 0.383 nan 8.230 nan 0.000 0.440 291 E N 0.557 120.481 120.200 -0.460 0.000 2.072 291 E HA -0.209 4.180 4.350 0.066 0.000 0.191 291 E C 2.266 178.831 176.600 -0.059 0.000 0.985 291 E CA 1.070 57.330 56.400 -0.234 0.000 0.801 291 E CB 0.059 29.621 29.700 -0.231 0.000 0.750 291 E HN 0.440 nan 8.360 nan 0.000 0.452 292 A N 0.456 123.233 122.820 -0.071 0.000 1.902 292 A HA -0.132 4.227 4.320 0.066 0.000 0.217 292 A C 2.362 179.937 177.584 -0.016 0.000 1.181 292 A CA 1.434 53.456 52.037 -0.024 0.000 0.623 292 A CB -0.577 18.417 19.000 -0.010 0.000 0.818 292 A HN 0.222 nan 8.150 nan 0.000 0.443 293 V N 0.484 120.385 119.914 -0.021 0.000 2.307 293 V HA -0.230 3.929 4.120 0.066 0.000 0.245 293 V C 2.398 178.492 176.094 0.000 0.000 1.045 293 V CA 2.234 64.523 62.300 -0.017 0.000 1.024 293 V CB -1.104 30.713 31.823 -0.010 0.000 0.651 293 V HN 0.702 nan 8.190 nan 0.000 0.449 294 N N 0.411 119.137 118.700 0.043 0.000 2.104 294 N HA -0.204 4.576 4.740 0.066 0.000 0.190 294 N C 1.803 177.348 175.510 0.059 0.000 1.024 294 N CA 1.582 54.685 53.050 0.087 0.000 0.853 294 N CB -0.204 38.404 38.487 0.201 0.000 1.008 294 N HN 0.400 nan 8.380 nan 0.000 0.424 295 K N -0.253 120.176 120.400 0.048 0.000 2.103 295 K HA -0.186 4.174 4.320 0.066 0.000 0.207 295 K C 1.370 177.971 176.600 0.000 0.000 1.048 295 K CA 1.467 57.773 56.287 0.031 0.000 0.930 295 K CB -0.222 32.293 32.500 0.024 0.000 0.716 295 K HN 0.335 nan 8.250 nan 0.000 0.444 296 D N 0.528 120.912 120.400 -0.028 0.000 2.077 296 D HA -0.050 4.630 4.640 0.066 0.000 0.196 296 D C -0.093 176.164 176.300 -0.072 0.000 0.986 296 D CA 1.365 55.320 54.000 -0.074 0.000 0.829 296 D CB 0.372 41.093 40.800 -0.131 0.000 0.983 296 D HN -0.063 nan 8.370 nan 0.000 0.453 297 K N 0.193 120.559 120.400 -0.056 0.000 2.581 297 K HA 0.294 4.653 4.320 0.066 0.000 0.249 297 K C -2.619 173.983 176.600 0.003 0.000 0.966 297 K CA -1.770 54.496 56.287 -0.035 0.000 0.811 297 K CB 2.917 35.376 32.500 -0.069 0.000 1.223 297 K HN 0.010 nan 8.250 nan 0.000 0.438 298 P HA -0.044 nan 4.420 nan 0.000 0.262 298 P C 0.119 177.445 177.300 0.044 0.000 1.182 298 P CA 0.209 63.344 63.100 0.060 0.000 0.761 298 P CB 0.769 32.521 31.700 0.086 0.000 0.795 299 L N 1.943 123.204 121.223 0.064 0.000 2.446 299 L HA 0.157 4.537 4.340 0.066 0.000 0.219 299 L C 1.723 178.618 176.870 0.042 0.000 1.116 299 L CA 1.133 56.005 54.840 0.054 0.000 0.844 299 L CB -0.622 41.489 42.059 0.086 0.000 0.970 299 L HN 0.767 nan 8.230 nan 0.000 0.457 300 G N 0.108 108.940 108.800 0.054 0.000 2.520 300 G HA2 -0.228 3.771 3.960 0.066 0.000 0.248 300 G HA3 -0.228 3.771 3.960 0.066 0.000 0.248 300 G C -0.103 174.846 174.900 0.082 0.000 1.161 300 G CA -0.281 44.848 45.100 0.048 0.000 0.946 300 G HN 0.444 nan 8.290 nan 0.000 0.565 301 A N -0.024 122.840 122.820 0.074 0.000 2.327 301 A HA 0.806 5.166 4.320 0.066 0.000 0.283 301 A C 0.603 178.232 177.584 0.076 0.000 1.127 301 A CA 0.542 52.622 52.037 0.073 0.000 0.810 301 A CB 0.852 19.892 19.000 0.067 0.000 1.066 301 A HN 2.285 nan 8.150 nan 0.000 0.492 302 V N -0.575 119.398 119.914 0.099 0.000 2.769 302 V HA 0.766 4.926 4.120 0.066 0.000 0.312 302 V C 0.912 177.092 176.094 0.142 0.000 1.058 302 V CA -0.060 62.312 62.300 0.119 0.000 0.952 302 V CB 1.153 33.086 31.823 0.184 0.000 1.019 302 V HN 1.280 nan 8.190 nan 0.000 0.445 303 A N 2.609 125.468 122.820 0.065 0.000 2.119 303 A HA 0.227 4.586 4.320 0.066 0.000 0.216 303 A C 1.036 178.628 177.584 0.014 0.000 1.152 303 A CA 0.561 52.615 52.037 0.029 0.000 0.708 303 A CB -0.451 18.436 19.000 -0.189 0.000 0.805 303 A HN 0.981 nan 8.150 nan 0.000 0.460 304 L N 0.876 122.113 121.223 0.023 0.000 2.385 304 L HA 0.201 4.580 4.340 0.066 0.000 0.281 304 L C 1.054 177.899 176.870 -0.042 0.000 1.106 304 L CA 0.108 54.923 54.840 -0.041 0.000 0.856 304 L CB 0.292 42.369 42.059 0.030 0.000 1.186 304 L HN 0.256 nan 8.230 nan 0.000 0.453 305 K N 1.710 121.942 120.400 -0.280 0.000 2.020 305 K HA -0.216 4.143 4.320 0.066 0.000 0.212 305 K C 2.022 178.585 176.600 -0.062 0.000 1.050 305 K CA 1.916 58.000 56.287 -0.338 0.000 0.929 305 K CB -0.276 31.927 32.500 -0.494 0.000 0.714 305 K HN 0.901 nan 8.250 nan 0.000 0.443 306 S N 0.599 116.278 115.700 -0.036 0.000 2.365 306 S HA -0.253 4.257 4.470 0.066 0.000 0.225 306 S C 2.106 176.777 174.600 0.117 0.000 1.039 306 S CA 1.364 59.584 58.200 0.033 0.000 1.033 306 S CB -0.718 62.500 63.200 0.029 0.000 0.887 306 S HN 0.368 nan 8.310 nan 0.000 0.447 307 Y N 2.398 122.697 120.300 -0.002 0.000 2.337 307 Y HA 0.149 4.740 4.550 0.068 0.000 0.293 307 Y C 2.471 178.401 175.900 0.051 0.000 1.123 307 Y CA 1.205 59.317 58.100 0.021 0.000 1.201 307 Y CB -0.579 37.891 38.460 0.017 0.000 1.011 307 Y HN 0.374 nan 8.280 nan 0.000 0.545 308 E N 0.798 121.026 120.200 0.047 0.000 2.110 308 E HA -0.206 4.183 4.350 0.066 0.000 0.193 308 E C 1.827 178.428 176.600 0.002 0.000 0.988 308 E CA 1.944 58.365 56.400 0.036 0.000 0.804 308 E CB -0.274 29.586 29.700 0.267 0.000 0.745 308 E HN 0.586 nan 8.360 nan 0.000 0.458 309 E N -0.094 120.129 120.200 0.038 0.000 2.204 309 E HA -0.213 4.176 4.350 0.066 0.000 0.195 309 E C 1.887 178.469 176.600 -0.030 0.000 0.990 309 E CA 1.146 57.562 56.400 0.026 0.000 0.821 309 E CB -0.041 29.682 29.700 0.039 0.000 0.750 309 E HN 0.442 nan 8.360 nan 0.000 0.477 310 E N 0.475 120.621 120.200 -0.089 0.000 2.086 310 E HA -0.077 4.312 4.350 0.066 0.000 0.190 310 E C 1.954 178.449 176.600 -0.175 0.000 0.975 310 E CA 0.231 56.560 56.400 -0.118 0.000 0.813 310 E CB 0.170 29.802 29.700 -0.113 0.000 0.768 310 E HN 0.178 nan 8.360 nan 0.000 0.457 311 L N 0.476 121.527 121.223 -0.285 0.000 2.291 311 L HA -0.003 4.376 4.340 0.066 0.000 0.214 311 L C 2.299 179.109 176.870 -0.101 0.000 1.120 311 L CA 0.640 55.346 54.840 -0.225 0.000 0.799 311 L CB -0.208 41.682 42.059 -0.281 0.000 0.925 311 L HN 0.166 nan 8.230 nan 0.000 0.446 312 A N -0.242 122.534 122.820 -0.074 0.000 2.239 312 A HA -0.107 4.252 4.320 0.066 0.000 0.209 312 A C 2.119 179.675 177.584 -0.046 0.000 1.171 312 A CA 0.760 52.773 52.037 -0.040 0.000 0.768 312 A CB -0.337 18.653 19.000 -0.016 0.000 0.790 312 A HN 0.309 nan 8.150 nan 0.000 0.478 313 K N 0.063 120.430 120.400 -0.055 0.000 2.283 313 K HA -0.086 4.274 4.320 0.066 0.000 0.202 313 K C 0.051 176.613 176.600 -0.063 0.000 1.048 313 K CA 0.613 56.869 56.287 -0.051 0.000 0.948 313 K CB 0.041 32.513 32.500 -0.047 0.000 0.742 313 K HN 0.370 nan 8.250 nan 0.000 0.458 314 D N 1.237 121.596 120.400 -0.069 0.000 2.365 314 D HA 0.035 4.714 4.640 0.066 0.000 0.237 314 D C -1.598 174.635 176.300 -0.111 0.000 1.190 314 D CA -2.415 51.529 54.000 -0.094 0.000 0.867 314 D CB 1.330 42.081 40.800 -0.082 0.000 1.050 314 D HN -0.068 nan 8.370 nan 0.000 0.491 315 P HA -0.188 nan 4.420 nan 0.000 0.218 315 P C 1.094 178.301 177.300 -0.155 0.000 1.146 315 P CA 0.955 63.979 63.100 -0.127 0.000 0.813 315 P CB 0.443 32.062 31.700 -0.134 0.000 0.778 316 R N -0.435 119.903 120.500 -0.269 0.000 2.081 316 R HA -0.028 4.351 4.340 0.066 0.000 0.235 316 R C 2.645 178.876 176.300 -0.116 0.000 1.131 316 R CA 1.201 57.061 56.100 -0.401 0.000 0.960 316 R CB -0.779 28.908 30.300 -1.022 0.000 0.856 316 R HN 0.257 nan 8.270 nan 0.000 0.436 317 I N 0.555 121.112 120.570 -0.021 0.000 2.286 317 I HA -0.191 4.018 4.170 0.066 0.000 0.245 317 I C 2.610 178.761 176.117 0.057 0.000 1.104 317 I CA 0.941 62.318 61.300 0.129 0.000 1.397 317 I CB -0.396 37.661 38.000 0.096 0.000 1.072 317 I HN 0.181 nan 8.210 nan 0.000 0.417 318 A N 0.960 123.779 122.820 -0.003 0.000 1.908 318 A HA -0.227 4.132 4.320 0.066 0.000 0.218 318 A C 2.533 180.109 177.584 -0.013 0.000 1.181 318 A CA 2.116 54.143 52.037 -0.016 0.000 0.627 318 A CB -0.847 18.132 19.000 -0.034 0.000 0.818 318 A HN 0.438 nan 8.150 nan 0.000 0.445 319 A N -1.323 121.492 122.820 -0.008 0.000 1.898 319 A HA -0.043 4.316 4.320 0.066 0.000 0.216 319 A C 2.289 179.890 177.584 0.028 0.000 1.181 319 A CA 2.179 54.216 52.037 -0.001 0.000 0.620 319 A CB -1.244 17.755 19.000 -0.002 0.000 0.819 319 A HN 0.428 nan 8.150 nan 0.000 0.442 320 T N -0.269 114.336 114.554 0.085 0.000 2.720 320 T HA -0.213 4.176 4.350 0.066 0.000 0.268 320 T C 1.920 176.647 174.700 0.045 0.000 1.037 320 T CA 2.047 64.210 62.100 0.104 0.000 1.144 320 T CB -0.281 68.697 68.868 0.183 0.000 0.864 320 T HN 0.447 nan 8.240 nan 0.000 0.444 321 M N 1.269 120.880 119.600 0.019 0.000 2.175 321 M HA 0.029 4.548 4.480 0.066 0.000 0.264 321 M C 2.039 178.286 176.300 -0.090 0.000 1.063 321 M CA 1.530 56.810 55.300 -0.034 0.000 1.119 321 M CB -0.402 32.152 32.600 -0.077 0.000 1.377 321 M HN 0.204 nan 8.290 nan 0.000 0.415 322 E N -0.519 119.637 120.200 -0.073 0.000 2.110 322 E HA -0.203 4.187 4.350 0.066 0.000 0.193 322 E C 1.614 178.157 176.600 -0.095 0.000 0.988 322 E CA 1.239 57.583 56.400 -0.093 0.000 0.804 322 E CB -0.025 29.636 29.700 -0.065 0.000 0.745 322 E HN 0.560 nan 8.360 nan 0.000 0.458 323 N N 0.020 118.687 118.700 -0.057 0.000 2.270 323 N HA -0.094 4.685 4.740 0.066 0.000 0.181 323 N C 1.534 177.012 175.510 -0.053 0.000 1.016 323 N CA 1.060 54.083 53.050 -0.045 0.000 0.870 323 N CB -0.081 38.398 38.487 -0.014 0.000 0.979 323 N HN 0.171 nan 8.380 nan 0.000 0.431 324 A N 0.925 123.716 122.820 -0.048 0.000 1.968 324 A HA -0.077 4.282 4.320 0.066 0.000 0.217 324 A C 2.057 179.500 177.584 -0.234 0.000 1.169 324 A CA 0.897 52.916 52.037 -0.030 0.000 0.638 324 A CB -0.332 18.719 19.000 0.085 0.000 0.812 324 A HN 0.274 nan 8.150 nan 0.000 0.446 325 Q N -0.630 118.939 119.800 -0.385 0.000 2.369 325 Q HA -0.038 4.342 4.340 0.066 0.000 0.206 325 Q C 1.219 176.997 176.000 -0.369 0.000 0.963 325 Q CA 1.102 56.521 55.803 -0.640 0.000 0.894 325 Q CB 0.018 28.445 28.738 -0.519 0.000 0.965 325 Q HN 0.611 nan 8.270 nan 0.000 0.475 326 K N -0.568 119.706 120.400 -0.211 0.000 2.358 326 K HA 0.146 4.506 4.320 0.066 0.000 0.200 326 K C 0.671 177.221 176.600 -0.083 0.000 1.030 326 K CA -0.046 56.163 56.287 -0.129 0.000 1.097 326 K CB 1.036 33.479 32.500 -0.094 0.000 0.862 326 K HN 0.058 nan 8.250 nan 0.000 0.534 327 G N 1.131 109.888 108.800 -0.073 0.000 2.563 327 G HA2 0.073 4.072 3.960 0.066 0.000 0.283 327 G HA3 0.073 4.072 3.960 0.066 0.000 0.283 327 G C -1.059 173.871 174.900 0.051 0.000 1.309 327 G CA -0.359 44.739 45.100 -0.003 0.000 1.022 327 G HN 0.088 nan 8.290 nan 0.000 0.501 328 E N -0.536 119.736 120.200 0.120 0.000 2.151 328 E HA 0.294 4.684 4.350 0.066 0.000 0.275 328 E C -0.218 176.574 176.600 0.320 0.000 0.936 328 E CA -0.553 55.972 56.400 0.208 0.000 0.777 328 E CB 1.052 30.897 29.700 0.242 0.000 1.108 328 E HN 0.269 nan 8.360 nan 0.000 0.401 329 I N 5.154 125.892 120.570 0.280 0.000 2.505 329 I HA 0.008 4.217 4.170 0.066 0.000 0.287 329 I C 1.015 177.339 176.117 0.345 0.000 1.104 329 I CA 0.195 61.661 61.300 0.277 0.000 1.387 329 I CB 0.398 38.512 38.000 0.190 0.000 1.404 329 I HN 0.571 nan 8.210 nan 0.000 0.528 330 M N 9.203 129.056 119.600 0.422 0.000 2.290 330 M HA 0.075 4.594 4.480 0.066 0.000 0.356 330 M C -2.145 174.259 176.300 0.173 0.000 1.448 330 M CA -0.960 54.473 55.300 0.221 0.000 0.993 330 M CB 0.321 32.984 32.600 0.104 0.000 1.934 330 M HN 0.211 nan 8.290 nan 0.000 0.461 331 P HA -0.010 nan 4.420 nan 0.000 0.265 331 P C -0.682 176.576 177.300 -0.070 0.000 1.193 331 P CA 0.180 63.276 63.100 -0.007 0.000 0.765 331 P CB 0.335 32.032 31.700 -0.006 0.000 0.823 332 N N 2.894 121.576 118.700 -0.030 0.000 2.276 332 N HA 0.036 4.815 4.740 0.066 0.000 0.212 332 N C 0.266 175.723 175.510 -0.089 0.000 1.127 332 N CA -0.118 52.900 53.050 -0.054 0.000 0.834 332 N CB -0.711 37.809 38.487 0.055 0.000 1.014 332 N HN 0.379 nan 8.380 nan 0.000 0.491 333 I N -3.371 117.110 120.570 -0.148 0.000 2.677 333 I HA 0.430 4.639 4.170 0.066 0.000 0.305 333 I C -1.439 174.569 176.117 -0.180 0.000 0.988 333 I CA -2.200 58.998 61.300 -0.169 0.000 1.260 333 I CB 1.302 39.123 38.000 -0.299 0.000 1.410 333 I HN -0.296 nan 8.210 nan 0.000 0.523 334 P HA -0.134 nan 4.420 nan 0.000 0.221 334 P C 1.035 178.298 177.300 -0.062 0.000 1.150 334 P CA 1.225 64.279 63.100 -0.076 0.000 0.800 334 P CB 0.177 31.847 31.700 -0.049 0.000 0.787 335 Q N -1.004 118.717 119.800 -0.131 0.000 2.443 335 Q HA -0.077 4.302 4.340 0.066 0.000 0.213 335 Q C 2.032 178.072 176.000 0.066 0.000 0.982 335 Q CA 0.907 56.676 55.803 -0.056 0.000 0.894 335 Q CB -1.043 27.604 28.738 -0.151 0.000 0.947 335 Q HN 0.148 nan 8.270 nan 0.000 0.480 336 M N -0.670 118.908 119.600 -0.035 0.000 2.346 336 M HA -0.122 4.398 4.480 0.066 0.000 0.263 336 M C 1.547 177.876 176.300 0.049 0.000 1.064 336 M CA 1.191 56.482 55.300 -0.015 0.000 1.083 336 M CB -0.157 32.358 32.600 -0.142 0.000 1.399 336 M HN 0.035 nan 8.290 nan 0.000 0.435 337 S N -0.160 115.639 115.700 0.165 0.000 2.383 337 S HA -0.025 4.485 4.470 0.066 0.000 0.227 337 S C 2.000 176.758 174.600 0.263 0.000 1.026 337 S CA 1.111 59.475 58.200 0.274 0.000 0.981 337 S CB -0.505 62.801 63.200 0.177 0.000 0.818 337 S HN 0.670 nan 8.310 nan 0.000 0.472 338 A N 0.798 123.739 122.820 0.201 0.000 1.930 338 A HA -0.004 4.355 4.320 0.066 0.000 0.217 338 A C 1.843 179.551 177.584 0.207 0.000 1.175 338 A CA 1.089 53.240 52.037 0.190 0.000 0.627 338 A CB -0.773 18.323 19.000 0.161 0.000 0.815 338 A HN 0.505 nan 8.150 nan 0.000 0.443 339 F N -0.550 119.403 119.950 0.005 0.000 2.069 339 F HA -0.221 4.346 4.527 0.067 0.000 0.298 339 F C 2.058 177.797 175.800 -0.103 0.000 1.113 339 F CA 1.952 59.851 58.000 -0.169 0.000 1.214 339 F CB -0.581 38.171 39.000 -0.414 0.000 0.978 339 F HN 0.408 nan 8.300 nan 0.000 0.474 340 W N -1.126 120.330 121.300 0.259 0.000 2.317 340 W HA -0.289 4.409 4.660 0.064 0.000 0.318 340 W C 2.527 179.070 176.519 0.040 0.000 1.227 340 W CA 1.476 58.900 57.345 0.132 0.000 1.269 340 W CB -1.158 28.411 29.460 0.182 0.000 1.155 340 W HN 0.175 nan 8.180 nan 0.000 0.484 341 Y N 0.880 121.319 120.300 0.232 0.000 2.224 341 Y HA -0.199 4.390 4.550 0.065 0.000 0.289 341 Y C 2.289 178.211 175.900 0.036 0.000 1.146 341 Y CA 1.963 60.136 58.100 0.122 0.000 1.182 341 Y CB -0.766 37.759 38.460 0.109 0.000 0.983 341 Y HN -0.076 nan 8.280 nan 0.000 0.524 342 A N -0.808 122.098 122.820 0.143 0.000 1.854 342 A HA -0.115 4.244 4.320 0.066 0.000 0.214 342 A C 2.268 179.778 177.584 -0.123 0.000 1.192 342 A CA 1.918 53.965 52.037 0.016 0.000 0.611 342 A CB -1.248 17.748 19.000 -0.006 0.000 0.832 342 A HN 0.270 nan 8.150 nan 0.000 0.442 343 V N 0.125 119.883 119.914 -0.261 0.000 2.515 343 V HA -0.219 3.941 4.120 0.066 0.000 0.250 343 V C 2.585 178.635 176.094 -0.072 0.000 1.058 343 V CA 2.057 64.220 62.300 -0.229 0.000 1.064 343 V CB -0.891 30.650 31.823 -0.469 0.000 0.675 343 V HN 0.564 nan 8.190 nan 0.000 0.461 344 R N 0.048 120.519 120.500 -0.048 0.000 2.080 344 R HA -0.185 4.194 4.340 0.066 0.000 0.236 344 R C 2.442 178.698 176.300 -0.074 0.000 1.137 344 R CA 2.235 58.327 56.100 -0.015 0.000 0.943 344 R CB -0.530 29.749 30.300 -0.035 0.000 0.846 344 R HN 0.512 nan 8.270 nan 0.000 0.431 345 T N 0.569 115.029 114.554 -0.155 0.000 2.746 345 T HA -0.117 4.273 4.350 0.066 0.000 0.267 345 T C 1.760 176.420 174.700 -0.067 0.000 1.039 345 T CA 1.338 63.354 62.100 -0.140 0.000 1.142 345 T CB -0.265 68.495 68.868 -0.181 0.000 0.866 345 T HN 0.452 nan 8.240 nan 0.000 0.444 346 A N 0.993 123.781 122.820 -0.053 0.000 1.883 346 A HA -0.078 4.281 4.320 0.066 0.000 0.217 346 A C 2.572 180.150 177.584 -0.011 0.000 1.186 346 A CA 1.553 53.574 52.037 -0.027 0.000 0.624 346 A CB -1.053 17.931 19.000 -0.026 0.000 0.822 346 A HN 0.363 nan 8.150 nan 0.000 0.444 347 V N 0.504 120.420 119.914 0.004 0.000 2.407 347 V HA -0.226 3.933 4.120 0.066 0.000 0.248 347 V C 2.413 178.510 176.094 0.004 0.000 1.055 347 V CA 1.621 63.933 62.300 0.021 0.000 1.049 347 V CB -0.658 31.203 31.823 0.064 0.000 0.662 347 V HN 0.504 nan 8.190 nan 0.000 0.455 348 I N 0.721 121.287 120.570 -0.007 0.000 2.252 348 I HA -0.136 4.073 4.170 0.066 0.000 0.245 348 I C 2.236 178.342 176.117 -0.019 0.000 1.102 348 I CA 1.462 62.753 61.300 -0.016 0.000 1.385 348 I CB -1.394 36.590 38.000 -0.028 0.000 1.064 348 I HN 0.380 nan 8.210 nan 0.000 0.414 349 N N 1.274 119.961 118.700 -0.021 0.000 2.244 349 N HA -0.055 4.724 4.740 0.066 0.000 0.183 349 N C 1.891 177.393 175.510 -0.014 0.000 1.016 349 N CA 1.376 54.416 53.050 -0.017 0.000 0.866 349 N CB -0.161 38.317 38.487 -0.016 0.000 0.980 349 N HN 0.332 nan 8.380 nan 0.000 0.430 350 A N 0.744 123.557 122.820 -0.013 0.000 1.929 350 A HA 0.169 4.528 4.320 0.066 0.000 0.216 350 A C 2.290 179.864 177.584 -0.017 0.000 1.176 350 A CA 1.530 53.560 52.037 -0.012 0.000 0.628 350 A CB -0.585 18.410 19.000 -0.009 0.000 0.816 350 A HN 0.279 nan 8.150 nan 0.000 0.444 351 A N 0.220 123.029 122.820 -0.018 0.000 1.968 351 A HA -0.006 4.353 4.320 0.066 0.000 0.217 351 A C 2.295 179.864 177.584 -0.026 0.000 1.169 351 A CA 1.900 53.923 52.037 -0.025 0.000 0.638 351 A CB -0.686 18.298 19.000 -0.026 0.000 0.812 351 A HN 0.964 nan 8.150 nan 0.000 0.446 352 S N -1.862 113.825 115.700 -0.021 0.000 2.593 352 S HA 0.370 4.879 4.470 0.066 0.000 0.217 352 S C 1.471 176.060 174.600 -0.018 0.000 0.966 352 S CA 1.034 59.222 58.200 -0.020 0.000 0.914 352 S CB -0.339 62.851 63.200 -0.018 0.000 0.776 352 S HN 1.832 nan 8.310 nan 0.000 0.523 353 G N 2.402 111.191 108.800 -0.018 0.000 2.220 353 G HA2 -0.434 3.565 3.960 0.066 0.000 0.269 353 G HA3 -0.434 3.565 3.960 0.066 0.000 0.269 353 G C 0.912 175.805 174.900 -0.012 0.000 0.977 353 G CA 0.565 45.656 45.100 -0.016 0.000 0.634 353 G HN 0.622 nan 8.290 nan 0.000 0.539 354 R N 0.453 120.946 120.500 -0.011 0.000 2.200 354 R HA 0.040 4.420 4.340 0.066 0.000 0.234 354 R C 1.023 177.320 176.300 -0.006 0.000 1.127 354 R CA 1.916 58.011 56.100 -0.008 0.000 0.989 354 R CB 0.017 30.312 30.300 -0.008 0.000 0.869 354 R HN 0.571 nan 8.270 nan 0.000 0.459 355 Q N -0.315 119.480 119.800 -0.007 0.000 2.391 355 Q HA 0.151 4.530 4.340 0.066 0.000 0.279 355 Q C -1.318 174.678 176.000 -0.006 0.000 1.028 355 Q CA -0.690 55.110 55.803 -0.005 0.000 0.836 355 Q CB 2.044 30.779 28.738 -0.004 0.000 1.414 355 Q HN 0.211 nan 8.270 nan 0.000 0.397 356 T N -1.342 113.210 114.554 -0.004 0.000 2.868 356 T HA 0.195 4.584 4.350 0.066 0.000 0.292 356 T C 1.245 175.943 174.700 -0.003 0.000 1.028 356 T CA -0.419 61.679 62.100 -0.004 0.000 1.059 356 T CB 0.860 69.727 68.868 -0.001 0.000 0.991 356 T HN 0.399 nan 8.240 nan 0.000 0.531 357 V N 1.648 121.560 119.914 -0.003 0.000 2.287 357 V HA -0.181 3.979 4.120 0.066 0.000 0.248 357 V C 2.563 178.656 176.094 -0.001 0.000 1.053 357 V CA 2.250 64.549 62.300 -0.002 0.000 1.027 357 V CB -0.744 31.079 31.823 -0.000 0.000 0.646 357 V HN 0.918 nan 8.190 nan 0.000 0.447 358 D N -0.441 119.960 120.400 0.001 0.000 2.117 358 D HA -0.189 4.491 4.640 0.066 0.000 0.197 358 D C 2.148 178.448 176.300 0.001 0.000 0.987 358 D CA 1.444 55.444 54.000 0.001 0.000 0.829 358 D CB -0.086 40.716 40.800 0.003 0.000 0.961 358 D HN 0.578 nan 8.370 nan 0.000 0.460 359 E N 0.759 120.960 120.200 0.001 0.000 2.047 359 E HA -0.084 4.305 4.350 0.066 0.000 0.191 359 E C 2.218 178.818 176.600 0.001 0.000 0.987 359 E CA 0.717 57.118 56.400 0.002 0.000 0.799 359 E CB -0.013 29.689 29.700 0.002 0.000 0.752 359 E HN 0.149 nan 8.360 nan 0.000 0.449 360 A N 1.447 124.266 122.820 -0.002 0.000 1.865 360 A HA -0.205 4.154 4.320 0.066 0.000 0.217 360 A C 2.211 179.791 177.584 -0.006 0.000 1.191 360 A CA 1.299 53.333 52.037 -0.005 0.000 0.623 360 A CB -0.836 18.160 19.000 -0.007 0.000 0.826 360 A HN 0.152 nan 8.150 nan 0.000 0.444 361 L N -0.781 120.439 121.223 -0.006 0.000 2.083 361 L HA -0.198 4.181 4.340 0.066 0.000 0.209 361 L C 2.660 179.525 176.870 -0.009 0.000 1.083 361 L CA 1.887 56.722 54.840 -0.008 0.000 0.752 361 L CB -0.452 41.603 42.059 -0.006 0.000 0.899 361 L HN 0.514 nan 8.230 nan 0.000 0.433 362 K N 0.196 120.594 120.400 -0.004 0.000 2.057 362 K HA -0.202 4.157 4.320 0.066 0.000 0.207 362 K C 1.596 178.198 176.600 0.003 0.000 1.049 362 K CA 1.748 58.034 56.287 -0.001 0.000 0.931 362 K CB 0.021 32.523 32.500 0.003 0.000 0.714 362 K HN 0.297 nan 8.250 nan 0.000 0.440 363 D N 0.224 120.627 120.400 0.005 0.000 2.183 363 D HA -0.097 4.583 4.640 0.066 0.000 0.203 363 D C 1.766 178.073 176.300 0.012 0.000 0.969 363 D CA 1.074 55.081 54.000 0.012 0.000 0.842 363 D CB 0.019 40.827 40.800 0.015 0.000 0.957 363 D HN 0.362 nan 8.370 nan 0.000 0.484 364 A N 1.115 123.934 122.820 -0.003 0.000 1.855 364 A HA -0.234 4.126 4.320 0.066 0.000 0.215 364 A C 2.217 179.790 177.584 -0.018 0.000 1.191 364 A CA 1.766 53.792 52.037 -0.018 0.000 0.613 364 A CB -0.709 18.259 19.000 -0.052 0.000 0.829 364 A HN 0.114 nan 8.150 nan 0.000 0.442 365 Q N -0.195 119.593 119.800 -0.019 0.000 2.096 365 Q HA -0.176 4.204 4.340 0.066 0.000 0.208 365 Q C 2.005 178.009 176.000 0.007 0.000 0.993 365 Q CA 2.910 58.703 55.803 -0.017 0.000 0.862 365 Q CB -0.963 27.766 28.738 -0.016 0.000 0.915 365 Q HN 0.594 nan 8.270 nan 0.000 0.416 366 T N 0.285 114.848 114.554 0.015 0.000 2.720 366 T HA -0.141 4.249 4.350 0.066 0.000 0.268 366 T C 1.675 176.398 174.700 0.038 0.000 1.037 366 T CA 1.601 63.717 62.100 0.027 0.000 1.144 366 T CB -0.211 68.672 68.868 0.025 0.000 0.864 366 T HN 0.354 nan 8.240 nan 0.000 0.444 367 R N 0.231 120.756 120.500 0.041 0.000 2.115 367 R HA 0.133 4.512 4.340 0.066 0.000 0.226 367 R C 2.348 178.690 176.300 0.070 0.000 1.100 367 R CA 0.917 57.051 56.100 0.058 0.000 0.980 367 R CB -0.362 29.984 30.300 0.078 0.000 0.875 367 R HN 0.423 nan 8.270 nan 0.000 0.445 368 I N 0.151 120.759 120.570 0.063 0.000 2.333 368 I HA -0.160 4.049 4.170 0.066 0.000 0.246 368 I C 2.123 178.319 176.117 0.131 0.000 1.106 368 I CA 1.365 62.723 61.300 0.097 0.000 1.411 368 I CB -0.295 37.728 38.000 0.038 0.000 1.082 368 I HN 0.202 nan 8.210 nan 0.000 0.420 369 T N -1.914 112.695 114.554 0.092 0.000 3.129 369 T HA 0.092 4.481 4.350 0.066 0.000 0.251 369 T C 0.919 175.670 174.700 0.086 0.000 1.117 369 T CA -0.242 61.922 62.100 0.106 0.000 1.034 369 T CB -0.053 68.863 68.868 0.080 0.000 0.968 369 T HN 0.102 nan 8.240 nan 0.000 0.526 370 K N 0.000 120.444 120.400 0.073 0.000 2.780 370 K HA 0.000 4.359 4.320 0.066 0.000 0.191 370 K CA 0.000 56.321 56.287 0.057 0.000 0.838 370 K CB 0.000 32.529 32.500 0.049 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543