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 3hij_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIDFGTIATA MVTPFDINGN IDFAKTTKLV NYLIDNGTTA IVVGGTTGES DATA SEQUENCE PTLTSEEKVA LYRHVVSVVD KRVPVIAGTG SNNTHASIDL TKKATEVGVD DATA SEQUENCE AVMLVAPYYN KPSQEGMYQH FKAIAESTPL PVMLYNVPGR SIVQISVDTV DATA SEQUENCE VRLSEIENIV AIXDAGGDVL TMTEIIEKTA DDFAVYSGDD GLTLPAMAVG DATA SEQUENCE AKGIVSVASH VIGNEMQEMI AAFQAGEFKK AQKLHQLLVR VTDSLFMAPS DATA SEQUENCE PTPVKTALQM VGLDVGSVRL PLLPLTEEER VTLQSVMQSI PR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.215 176.300 -0.141 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.081 0.000 0.988 1 M CB 0.000 32.561 32.600 -0.065 0.000 1.302 2 I N 3.856 124.301 120.570 -0.208 0.000 2.815 2 I HA 0.188 4.354 4.170 -0.006 0.000 0.291 2 I C -0.537 175.267 176.117 -0.522 0.000 1.209 2 I CA 0.977 62.059 61.300 -0.364 0.000 1.431 2 I CB 0.291 38.017 38.000 -0.457 0.000 1.351 2 I HN 0.780 nan 8.210 nan 0.000 0.585 3 D N 6.452 126.572 120.400 -0.467 0.000 2.469 3 D HA 0.217 4.854 4.640 -0.006 0.000 0.251 3 D C -0.148 175.990 176.300 -0.271 0.000 1.173 3 D CA -0.349 53.452 54.000 -0.333 0.000 0.882 3 D CB 0.676 41.391 40.800 -0.141 0.000 1.129 3 D HN 0.296 nan 8.370 nan 0.000 0.549 4 F N 2.370 122.342 119.950 0.037 0.000 2.797 4 F HA 0.354 4.877 4.527 -0.006 0.000 0.302 4 F C 1.916 177.744 175.800 0.046 0.000 1.130 4 F CA 0.467 58.460 58.000 -0.012 0.000 1.387 4 F CB -0.445 38.461 39.000 -0.156 0.000 1.107 4 F HN 0.600 nan 8.300 nan 0.000 0.577 5 G N 0.621 109.555 108.800 0.223 0.000 2.698 5 G HA2 -0.313 3.643 3.960 -0.006 0.000 0.233 5 G HA3 -0.313 3.643 3.960 -0.006 0.000 0.233 5 G C 0.930 175.984 174.900 0.257 0.000 1.352 5 G CA 0.224 45.428 45.100 0.172 0.000 0.879 5 G HN 0.337 nan 8.290 nan 0.000 0.567 6 T N -1.837 112.817 114.554 0.167 0.000 3.051 6 T HA 0.461 4.807 4.350 -0.006 0.000 0.255 6 T C 1.172 175.981 174.700 0.183 0.000 1.085 6 T CA 1.306 63.502 62.100 0.161 0.000 1.109 6 T CB 0.200 69.118 68.868 0.083 0.000 0.921 6 T HN 0.827 nan 8.240 nan 0.000 0.488 7 I N 1.928 122.574 120.570 0.127 0.000 2.521 7 I HA 0.567 4.733 4.170 -0.006 0.000 0.277 7 I C -0.271 175.853 176.117 0.012 0.000 1.054 7 I CA -1.180 60.162 61.300 0.070 0.000 1.117 7 I CB 1.363 39.378 38.000 0.025 0.000 1.217 7 I HN 0.137 nan 8.210 nan 0.000 0.469 8 A N 4.157 126.954 122.820 -0.038 0.000 2.331 8 A HA 0.728 5.044 4.320 -0.006 0.000 0.283 8 A C 0.055 177.554 177.584 -0.142 0.000 1.142 8 A CA -0.128 51.816 52.037 -0.155 0.000 0.812 8 A CB 0.566 19.346 19.000 -0.367 0.000 1.074 8 A HN 0.564 nan 8.150 nan 0.000 0.497 9 T N 2.108 116.573 114.554 -0.149 0.000 2.779 9 T HA 0.526 4.872 4.350 -0.006 0.000 0.280 9 T C 0.205 174.826 174.700 -0.132 0.000 0.987 9 T CA 0.149 62.157 62.100 -0.154 0.000 0.966 9 T CB 1.319 70.056 68.868 -0.219 0.000 0.933 9 T HN 0.952 nan 8.240 nan 0.000 0.442 10 A N 5.521 128.299 122.820 -0.069 0.000 2.671 10 A HA 0.466 4.782 4.320 -0.006 0.000 0.306 10 A C 0.746 178.387 177.584 0.094 0.000 1.473 10 A CA -0.687 51.334 52.037 -0.026 0.000 1.155 10 A CB -0.839 18.145 19.000 -0.027 0.000 1.123 10 A HN 0.949 nan 8.150 nan 0.000 0.545 11 M N 2.807 122.440 119.600 0.055 0.000 2.248 11 M HA 0.426 4.902 4.480 -0.006 0.000 0.345 11 M C 0.293 176.676 176.300 0.137 0.000 1.243 11 M CA -0.505 54.894 55.300 0.166 0.000 1.090 11 M CB 0.018 32.661 32.600 0.073 0.000 1.683 11 M HN 0.481 nan 8.290 nan 0.000 0.450 12 V N 0.926 120.927 119.914 0.144 0.000 3.139 12 V HA 0.240 4.356 4.120 -0.006 0.000 0.307 12 V C 0.230 176.220 176.094 -0.174 0.000 1.095 12 V CA -0.370 61.853 62.300 -0.128 0.000 1.160 12 V CB 0.489 32.132 31.823 -0.301 0.000 1.003 12 V HN 0.911 nan 8.190 nan 0.000 0.489 13 T N 5.394 119.740 114.554 -0.347 0.000 2.738 13 T HA 0.423 4.770 4.350 -0.006 0.000 0.298 13 T C -2.501 171.712 174.700 -0.812 0.000 0.962 13 T CA -0.801 60.999 62.100 -0.501 0.000 0.972 13 T CB 0.981 69.540 68.868 -0.515 0.000 0.928 13 T HN 0.715 nan 8.240 nan 0.000 0.474 14 P HA 0.251 nan 4.420 nan 0.000 0.268 14 P C -0.794 176.255 177.300 -0.417 0.000 1.204 14 P CA -0.028 62.821 63.100 -0.418 0.000 0.768 14 P CB 0.289 31.853 31.700 -0.226 0.000 0.842 15 F N 1.399 121.276 119.950 -0.122 0.000 2.538 15 F HA 0.303 4.824 4.527 -0.010 0.000 0.325 15 F C 1.157 176.902 175.800 -0.091 0.000 1.066 15 F CA -0.927 57.003 58.000 -0.118 0.000 0.946 15 F CB 1.561 40.502 39.000 -0.098 0.000 1.199 15 F HN 0.308 nan 8.300 nan 0.000 0.473 16 D N 0.776 121.256 120.400 0.133 0.000 2.469 16 D HA 0.068 4.704 4.640 -0.006 0.000 0.278 16 D C 0.974 177.296 176.300 0.036 0.000 1.231 16 D CA -0.353 53.679 54.000 0.054 0.000 1.075 16 D CB 0.450 41.270 40.800 0.033 0.000 1.121 16 D HN 0.582 nan 8.370 nan 0.000 0.571 17 I N -0.817 119.761 120.570 0.012 0.000 2.676 17 I HA -0.135 4.032 4.170 -0.006 0.000 0.259 17 I C 0.716 176.824 176.117 -0.016 0.000 1.194 17 I CA 0.721 62.022 61.300 0.000 0.000 1.473 17 I CB -0.291 37.707 38.000 -0.004 0.000 1.096 17 I HN 0.268 nan 8.210 nan 0.000 0.443 18 N N 0.417 119.104 118.700 -0.022 0.000 2.398 18 N HA 0.112 4.849 4.740 -0.006 0.000 0.188 18 N C 1.072 176.527 175.510 -0.092 0.000 1.122 18 N CA 0.641 53.663 53.050 -0.046 0.000 0.866 18 N CB 0.603 39.069 38.487 -0.036 0.000 0.970 18 N HN 0.459 nan 8.380 nan 0.000 0.462 19 G N 0.433 109.168 108.800 -0.108 0.000 2.175 19 G HA2 -0.281 3.675 3.960 -0.006 0.000 0.244 19 G HA3 -0.281 3.675 3.960 -0.006 0.000 0.244 19 G C -0.185 174.476 174.900 -0.399 0.000 0.982 19 G CA -0.284 44.644 45.100 -0.287 0.000 0.641 19 G HN 0.368 nan 8.290 nan 0.000 0.527 20 N N -0.182 118.429 118.700 -0.149 0.000 2.483 20 N HA 0.553 5.289 4.740 -0.006 0.000 0.269 20 N C 0.570 176.123 175.510 0.071 0.000 1.209 20 N CA -0.647 52.357 53.050 -0.077 0.000 0.969 20 N CB 0.952 39.432 38.487 -0.013 0.000 1.173 20 N HN 0.233 nan 8.380 nan 0.000 0.475 21 I N 0.891 121.492 120.570 0.051 0.000 2.668 21 I HA -0.103 4.063 4.170 -0.006 0.000 0.285 21 I C 0.210 176.169 176.117 -0.262 0.000 1.168 21 I CA 0.564 61.794 61.300 -0.117 0.000 1.424 21 I CB 0.143 37.817 38.000 -0.543 0.000 1.377 21 I HN 0.469 nan 8.210 nan 0.000 0.560 22 D N 6.913 127.175 120.400 -0.230 0.000 2.428 22 D HA 0.144 4.780 4.640 -0.006 0.000 0.221 22 D C 0.588 176.742 176.300 -0.243 0.000 1.123 22 D CA -0.209 53.710 54.000 -0.136 0.000 0.869 22 D CB 0.531 41.295 40.800 -0.059 0.000 1.032 22 D HN 0.285 nan 8.370 nan 0.000 0.506 23 F N 2.199 122.066 119.950 -0.138 0.000 2.259 23 F HA -0.029 4.493 4.527 -0.008 0.000 0.298 23 F C 2.454 178.161 175.800 -0.155 0.000 1.088 23 F CA 0.863 58.674 58.000 -0.315 0.000 1.358 23 F CB -0.112 38.581 39.000 -0.512 0.000 1.040 23 F HN 0.497 nan 8.300 nan 0.000 0.505 24 A N 0.024 122.908 122.820 0.108 0.000 1.898 24 A HA -0.135 4.182 4.320 -0.006 0.000 0.216 24 A C 2.274 179.905 177.584 0.077 0.000 1.181 24 A CA 1.248 53.349 52.037 0.106 0.000 0.620 24 A CB -0.363 18.681 19.000 0.074 0.000 0.819 24 A HN 0.061 nan 8.150 nan 0.000 0.442 25 K N -0.194 120.221 120.400 0.025 0.000 2.148 25 K HA -0.069 4.247 4.320 -0.006 0.000 0.204 25 K C 2.027 178.630 176.600 0.005 0.000 1.050 25 K CA 1.651 57.936 56.287 -0.004 0.000 0.942 25 K CB -1.053 31.421 32.500 -0.044 0.000 0.724 25 K HN 0.527 nan 8.250 nan 0.000 0.446 26 T N 1.159 115.716 114.554 0.006 0.000 2.708 26 T HA -0.126 4.220 4.350 -0.006 0.000 0.266 26 T C 1.896 176.693 174.700 0.161 0.000 1.037 26 T CA 2.010 64.145 62.100 0.057 0.000 1.146 26 T CB -0.447 68.450 68.868 0.047 0.000 0.865 26 T HN 0.276 nan 8.240 nan 0.000 0.435 27 T N 1.685 116.404 114.554 0.275 0.000 2.624 27 T HA -0.190 4.157 4.350 -0.006 0.000 0.268 27 T C 1.972 176.739 174.700 0.112 0.000 1.041 27 T CA 1.746 63.965 62.100 0.199 0.000 1.159 27 T CB -0.286 68.718 68.868 0.226 0.000 0.863 27 T HN 0.401 nan 8.240 nan 0.000 0.434 28 K N 0.279 120.735 120.400 0.094 0.000 2.057 28 K HA -0.084 4.233 4.320 -0.006 0.000 0.207 28 K C 2.260 178.912 176.600 0.087 0.000 1.049 28 K CA 1.083 57.413 56.287 0.073 0.000 0.931 28 K CB -0.352 32.170 32.500 0.038 0.000 0.714 28 K HN 0.167 nan 8.250 nan 0.000 0.440 29 L N 0.672 121.934 121.223 0.064 0.000 2.046 29 L HA -0.141 4.195 4.340 -0.006 0.000 0.208 29 L C 1.936 178.890 176.870 0.139 0.000 1.077 29 L CA 1.473 56.364 54.840 0.086 0.000 0.747 29 L CB -0.414 41.671 42.059 0.044 0.000 0.896 29 L HN 0.008 nan 8.230 nan 0.000 0.432 30 V N 0.310 120.282 119.914 0.097 0.000 2.343 30 V HA -0.264 3.852 4.120 -0.006 0.000 0.247 30 V C 2.398 178.531 176.094 0.065 0.000 1.051 30 V CA 1.929 64.270 62.300 0.068 0.000 1.036 30 V CB -0.845 31.005 31.823 0.045 0.000 0.654 30 V HN 0.532 nan 8.190 nan 0.000 0.451 31 N N -0.818 117.930 118.700 0.079 0.000 2.216 31 N HA -0.164 4.573 4.740 -0.006 0.000 0.183 31 N C 1.761 177.319 175.510 0.079 0.000 1.017 31 N CA 1.575 54.662 53.050 0.062 0.000 0.861 31 N CB -0.399 38.126 38.487 0.062 0.000 0.986 31 N HN 0.663 nan 8.380 nan 0.000 0.428 32 Y N 1.978 122.277 120.300 -0.002 0.000 2.097 32 Y HA -0.132 4.419 4.550 0.001 0.000 0.282 32 Y C 2.239 178.127 175.900 -0.019 0.000 1.152 32 Y CA 1.435 59.532 58.100 -0.005 0.000 1.136 32 Y CB -0.489 37.972 38.460 0.002 0.000 0.975 32 Y HN -0.055 nan 8.280 nan 0.000 0.498 33 L N -0.152 121.098 121.223 0.045 0.000 2.012 33 L HA -0.275 4.062 4.340 -0.006 0.000 0.210 33 L C 2.487 179.269 176.870 -0.146 0.000 1.073 33 L CA 1.818 56.598 54.840 -0.099 0.000 0.748 33 L CB -0.654 41.388 42.059 -0.028 0.000 0.891 33 L HN 0.315 nan 8.230 nan 0.000 0.431 34 I N -0.214 120.308 120.570 -0.081 0.000 2.286 34 I HA -0.289 3.878 4.170 -0.006 0.000 0.248 34 I C 1.552 177.612 176.117 -0.094 0.000 1.115 34 I CA 1.172 62.430 61.300 -0.070 0.000 1.392 34 I CB -0.292 37.687 38.000 -0.034 0.000 1.065 34 I HN 0.257 nan 8.210 nan 0.000 0.418 35 D N 0.395 120.718 120.400 -0.127 0.000 2.349 35 D HA 0.003 4.639 4.640 -0.006 0.000 0.224 35 D C 0.618 176.798 176.300 -0.199 0.000 1.029 35 D CA 0.613 54.531 54.000 -0.135 0.000 0.879 35 D CB -0.139 40.594 40.800 -0.113 0.000 0.906 35 D HN 0.340 nan 8.370 nan 0.000 0.528 36 N N -0.354 118.177 118.700 -0.281 0.000 2.553 36 N HA 0.220 4.956 4.740 -0.006 0.000 0.298 36 N C 0.710 176.110 175.510 -0.183 0.000 1.596 36 N CA 0.077 52.949 53.050 -0.296 0.000 0.910 36 N CB 1.764 39.911 38.487 -0.567 0.000 1.336 36 N HN 0.096 nan 8.380 nan 0.000 0.497 37 G N 0.374 109.101 108.800 -0.121 0.000 2.213 37 G HA2 -0.256 3.701 3.960 -0.006 0.000 0.236 37 G HA3 -0.256 3.701 3.960 -0.006 0.000 0.236 37 G C 0.329 175.194 174.900 -0.058 0.000 0.991 37 G CA -0.068 44.989 45.100 -0.071 0.000 0.629 37 G HN 0.313 nan 8.290 nan 0.000 0.517 38 T N 1.947 116.451 114.554 -0.082 0.000 2.834 38 T HA 0.433 4.779 4.350 -0.006 0.000 0.298 38 T C 1.636 176.313 174.700 -0.038 0.000 0.966 38 T CA 1.046 63.105 62.100 -0.068 0.000 1.141 38 T CB 1.164 69.974 68.868 -0.096 0.000 0.905 38 T HN 0.717 nan 8.240 nan 0.000 0.535 39 T N -0.227 114.321 114.554 -0.011 0.000 3.023 39 T HA 0.601 4.947 4.350 -0.006 0.000 0.253 39 T C 0.388 175.109 174.700 0.034 0.000 1.038 39 T CA -0.105 62.006 62.100 0.018 0.000 0.962 39 T CB 0.385 69.283 68.868 0.050 0.000 1.018 39 T HN 0.708 nan 8.240 nan 0.000 0.521 40 A N 0.654 123.473 122.820 -0.001 0.000 2.594 40 A HA 0.709 5.025 4.320 -0.006 0.000 0.296 40 A C -1.633 175.897 177.584 -0.091 0.000 1.061 40 A CA -0.929 51.101 52.037 -0.012 0.000 0.689 40 A CB 1.021 20.026 19.000 0.008 0.000 1.280 40 A HN 0.372 nan 8.150 nan 0.000 0.406 41 I N 1.819 122.333 120.570 -0.093 0.000 2.389 41 I HA 0.383 4.549 4.170 -0.006 0.000 0.288 41 I C -0.635 175.399 176.117 -0.138 0.000 0.999 41 I CA -0.973 60.266 61.300 -0.101 0.000 1.129 41 I CB 1.967 39.935 38.000 -0.052 0.000 1.288 41 I HN 0.361 nan 8.210 nan 0.000 0.444 42 V N 7.534 127.352 119.914 -0.161 0.000 2.406 42 V HA 0.264 4.381 4.120 -0.006 0.000 0.272 42 V C 0.108 176.163 176.094 -0.065 0.000 1.043 42 V CA -0.484 61.718 62.300 -0.164 0.000 0.915 42 V CB 1.398 33.088 31.823 -0.222 0.000 0.988 42 V HN 0.376 nan 8.190 nan 0.000 0.466 43 V N 3.846 123.750 119.914 -0.017 0.000 2.459 43 V HA 0.717 4.833 4.120 -0.006 0.000 0.295 43 V C 1.034 177.243 176.094 0.191 0.000 1.029 43 V CA 0.245 62.603 62.300 0.096 0.000 0.874 43 V CB 1.064 33.000 31.823 0.188 0.000 0.985 43 V HN 1.128 nan 8.190 nan 0.000 0.438 44 G N 3.515 112.411 108.800 0.160 0.000 2.221 44 G HA2 -0.155 3.801 3.960 -0.006 0.000 0.265 44 G HA3 -0.155 3.801 3.960 -0.006 0.000 0.265 44 G C 0.545 175.536 174.900 0.152 0.000 1.041 44 G CA 0.284 45.491 45.100 0.178 0.000 0.807 44 G HN 1.319 nan 8.290 nan 0.000 0.502 45 G N -1.185 107.667 108.800 0.087 0.000 2.494 45 G HA2 0.490 4.447 3.960 -0.006 0.000 0.270 45 G HA3 0.490 4.447 3.960 -0.006 0.000 0.270 45 G C 1.300 176.266 174.900 0.109 0.000 1.423 45 G CA 0.921 46.073 45.100 0.086 0.000 1.055 45 G HN 0.532 nan 8.290 nan 0.000 0.536 46 T N 0.144 114.794 114.554 0.158 0.000 2.653 46 T HA -0.189 4.157 4.350 -0.006 0.000 0.268 46 T C 2.493 177.240 174.700 0.078 0.000 1.035 46 T CA 2.177 64.360 62.100 0.139 0.000 1.154 46 T CB -0.604 68.391 68.868 0.212 0.000 0.862 46 T HN 0.429 nan 8.240 nan 0.000 0.441 47 T N 0.912 115.506 114.554 0.066 0.000 2.962 47 T HA 0.060 4.406 4.350 -0.006 0.000 0.270 47 T C 1.983 176.670 174.700 -0.022 0.000 1.088 47 T CA 1.020 63.133 62.100 0.022 0.000 1.127 47 T CB -0.428 68.469 68.868 0.049 0.000 0.883 47 T HN 0.540 nan 8.240 nan 0.000 0.493 48 G N 0.671 109.472 108.800 0.003 0.000 3.181 48 G HA2 0.142 4.099 3.960 -0.006 0.000 0.219 48 G HA3 0.142 4.099 3.960 -0.006 0.000 0.219 48 G C 0.113 175.005 174.900 -0.014 0.000 1.182 48 G CA -0.303 44.780 45.100 -0.029 0.000 0.791 48 G HN 0.554 nan 8.290 nan 0.000 0.537 49 E N -0.013 120.197 120.200 0.016 0.000 2.297 49 E HA -0.280 4.067 4.350 -0.006 0.000 0.228 49 E C 1.861 178.507 176.600 0.076 0.000 1.213 49 E CA 0.218 56.654 56.400 0.061 0.000 0.712 49 E CB -1.438 28.342 29.700 0.134 0.000 1.202 49 E HN 0.642 nan 8.360 nan 0.000 0.376 50 S N -1.205 114.536 115.700 0.068 0.000 2.387 50 S HA -0.157 4.310 4.470 -0.006 0.000 0.230 50 S C -0.681 173.950 174.600 0.053 0.000 1.035 50 S CA 1.239 59.487 58.200 0.080 0.000 1.014 50 S CB -0.656 62.614 63.200 0.117 0.000 0.836 50 S HN 0.212 nan 8.310 nan 0.000 0.466 51 P HA -0.010 nan 4.420 nan 0.000 0.218 51 P C 1.517 178.813 177.300 -0.007 0.000 1.149 51 P CA 1.697 64.783 63.100 -0.024 0.000 0.817 51 P CB -0.398 31.252 31.700 -0.084 0.000 0.785 52 T N -4.501 110.059 114.554 0.009 0.000 3.086 52 T HA 0.223 4.570 4.350 -0.006 0.000 0.250 52 T C 0.487 175.185 174.700 -0.003 0.000 1.074 52 T CA -0.086 62.010 62.100 -0.007 0.000 0.988 52 T CB -0.633 68.222 68.868 -0.022 0.000 0.988 52 T HN -0.084 nan 8.240 nan 0.000 0.530 53 L N 3.028 124.270 121.223 0.032 0.000 2.334 53 L HA 0.469 4.805 4.340 -0.006 0.000 0.277 53 L C 1.063 177.938 176.870 0.007 0.000 1.075 53 L CA -1.028 53.827 54.840 0.025 0.000 0.804 53 L CB 1.328 43.412 42.059 0.043 0.000 1.174 53 L HN 0.242 nan 8.230 nan 0.000 0.438 54 T N -1.664 112.887 114.554 -0.006 0.000 2.788 54 T HA 0.019 4.365 4.350 -0.006 0.000 0.287 54 T C 1.233 175.932 174.700 -0.001 0.000 1.007 54 T CA -0.100 62.000 62.100 -0.000 0.000 1.005 54 T CB 1.414 70.279 68.868 -0.004 0.000 1.012 54 T HN 0.596 nan 8.240 nan 0.000 0.530 55 S N 0.191 115.898 115.700 0.012 0.000 2.370 55 S HA -0.148 4.318 4.470 -0.006 0.000 0.226 55 S C 1.800 176.393 174.600 -0.011 0.000 1.033 55 S CA 1.714 59.922 58.200 0.014 0.000 1.011 55 S CB -0.776 62.447 63.200 0.037 0.000 0.852 55 S HN 0.798 nan 8.310 nan 0.000 0.457 56 E N 1.249 121.448 120.200 -0.001 0.000 2.077 56 E HA -0.085 4.262 4.350 -0.006 0.000 0.193 56 E C 2.109 178.707 176.600 -0.005 0.000 0.989 56 E CA 1.432 57.834 56.400 0.002 0.000 0.800 56 E CB -0.312 29.396 29.700 0.013 0.000 0.746 56 E HN 0.641 nan 8.360 nan 0.000 0.452 57 E N 0.690 120.887 120.200 -0.005 0.000 2.058 57 E HA -0.205 4.141 4.350 -0.006 0.000 0.194 57 E C 1.938 178.481 176.600 -0.095 0.000 0.997 57 E CA 1.223 57.624 56.400 0.003 0.000 0.801 57 E CB -0.069 29.634 29.700 0.005 0.000 0.746 57 E HN 0.175 nan 8.360 nan 0.000 0.450 58 K N 0.306 120.588 120.400 -0.197 0.000 2.032 58 K HA -0.137 4.179 4.320 -0.006 0.000 0.209 58 K C 2.196 178.283 176.600 -0.854 0.000 1.048 58 K CA 1.293 57.254 56.287 -0.544 0.000 0.927 58 K CB -0.151 32.074 32.500 -0.458 0.000 0.712 58 K HN -0.011 nan 8.250 nan 0.000 0.441 59 V N 1.344 121.026 119.914 -0.386 0.000 2.358 59 V HA -0.246 3.870 4.120 -0.006 0.000 0.246 59 V C 2.348 178.427 176.094 -0.026 0.000 1.047 59 V CA 2.021 64.235 62.300 -0.144 0.000 1.035 59 V CB -0.651 31.186 31.823 0.022 0.000 0.658 59 V HN 0.373 nan 8.190 nan 0.000 0.452 60 A N -0.274 122.554 122.820 0.014 0.000 1.902 60 A HA -0.189 4.128 4.320 -0.006 0.000 0.217 60 A C 2.159 179.916 177.584 0.287 0.000 1.181 60 A CA 2.023 54.146 52.037 0.143 0.000 0.623 60 A CB -0.564 18.559 19.000 0.204 0.000 0.818 60 A HN 0.439 nan 8.150 nan 0.000 0.443 61 L N -1.123 120.197 121.223 0.163 0.000 1.994 61 L HA -0.161 4.176 4.340 -0.006 0.000 0.208 61 L C 2.380 179.384 176.870 0.223 0.000 1.071 61 L CA 1.975 56.911 54.840 0.161 0.000 0.745 61 L CB -0.903 41.128 42.059 -0.046 0.000 0.892 61 L HN 0.483 nan 8.230 nan 0.000 0.431 62 Y N 0.069 120.454 120.300 0.143 0.000 2.081 62 Y HA -0.282 4.264 4.550 -0.006 0.000 0.280 62 Y C 2.911 178.877 175.900 0.110 0.000 1.163 62 Y CA 1.771 59.932 58.100 0.102 0.000 1.135 62 Y CB -1.232 37.271 38.460 0.072 0.000 0.970 62 Y HN 0.261 nan 8.280 nan 0.000 0.498 63 R N -0.640 120.024 120.500 0.274 0.000 2.081 63 R HA -0.220 4.116 4.340 -0.006 0.000 0.235 63 R C 2.184 178.593 176.300 0.182 0.000 1.131 63 R CA 1.867 58.079 56.100 0.185 0.000 0.960 63 R CB -0.511 29.872 30.300 0.139 0.000 0.856 63 R HN 0.475 nan 8.270 nan 0.000 0.436 64 H N -0.128 119.042 119.070 0.167 0.000 2.357 64 H HA -0.037 4.515 4.556 -0.007 0.000 0.301 64 H C 1.864 177.280 175.328 0.147 0.000 1.082 64 H CA 2.013 58.165 56.048 0.174 0.000 1.342 64 H CB -0.081 29.898 29.762 0.362 0.000 1.389 64 H HN 0.017 nan 8.280 nan 0.000 0.511 65 V N -0.267 119.720 119.914 0.122 0.000 2.343 65 V HA -0.236 3.881 4.120 -0.006 0.000 0.247 65 V C 2.610 178.702 176.094 -0.004 0.000 1.051 65 V CA 1.431 63.754 62.300 0.039 0.000 1.036 65 V CB -0.670 31.222 31.823 0.116 0.000 0.654 65 V HN 0.325 nan 8.190 nan 0.000 0.451 66 V N 0.275 120.212 119.914 0.039 0.000 2.250 66 V HA -0.325 3.792 4.120 -0.006 0.000 0.250 66 V C 2.593 178.676 176.094 -0.019 0.000 1.060 66 V CA 2.648 64.959 62.300 0.019 0.000 1.030 66 V CB -0.829 31.021 31.823 0.044 0.000 0.643 66 V HN 0.595 nan 8.190 nan 0.000 0.445 67 S N -0.440 115.233 115.700 -0.046 0.000 2.348 67 S HA -0.175 4.291 4.470 -0.006 0.000 0.221 67 S C 1.986 176.528 174.600 -0.097 0.000 1.033 67 S CA 1.598 59.757 58.200 -0.067 0.000 1.010 67 S CB -0.350 62.803 63.200 -0.079 0.000 0.891 67 S HN 0.375 nan 8.310 nan 0.000 0.442 68 V N 1.693 121.497 119.914 -0.184 0.000 2.287 68 V HA -0.158 3.959 4.120 -0.006 0.000 0.248 68 V C 2.356 178.412 176.094 -0.064 0.000 1.053 68 V CA 1.530 63.745 62.300 -0.141 0.000 1.027 68 V CB -0.820 30.879 31.823 -0.206 0.000 0.646 68 V HN 0.333 nan 8.190 nan 0.000 0.447 69 V N -0.298 119.586 119.914 -0.050 0.000 2.392 69 V HA -0.233 3.884 4.120 -0.006 0.000 0.249 69 V C 1.489 177.572 176.094 -0.018 0.000 1.059 69 V CA 1.827 64.113 62.300 -0.023 0.000 1.051 69 V CB -0.840 30.975 31.823 -0.013 0.000 0.658 69 V HN 0.866 nan 8.190 nan 0.000 0.455 70 D N -0.298 120.090 120.400 -0.020 0.000 2.723 70 D HA -0.241 4.395 4.640 -0.006 0.000 0.236 70 D C 0.765 177.060 176.300 -0.008 0.000 1.138 70 D CA 0.850 54.842 54.000 -0.014 0.000 0.676 70 D CB -0.862 39.929 40.800 -0.015 0.000 1.069 70 D HN 0.492 nan 8.370 nan 0.000 0.430 71 K N -2.010 118.387 120.400 -0.004 0.000 3.426 71 K HA -0.282 4.034 4.320 -0.006 0.000 0.315 71 K C 1.469 178.069 176.600 -0.001 0.000 1.293 71 K CA 1.467 57.753 56.287 -0.001 0.000 0.955 71 K CB -1.510 30.988 32.500 -0.002 0.000 1.238 71 K HN 0.572 nan 8.250 nan 0.000 0.441 72 R N 0.612 121.110 120.500 -0.003 0.000 2.092 72 R HA -0.055 4.281 4.340 -0.006 0.000 0.231 72 R C 1.343 177.644 176.300 0.001 0.000 1.119 72 R CA 1.627 57.725 56.100 -0.004 0.000 0.970 72 R CB 0.081 30.377 30.300 -0.007 0.000 0.864 72 R HN 0.279 nan 8.270 nan 0.000 0.440 73 V N -3.730 116.188 119.914 0.006 0.000 3.159 73 V HA 0.513 4.629 4.120 -0.006 0.000 0.308 73 V C -2.915 173.201 176.094 0.036 0.000 1.190 73 V CA -3.178 59.133 62.300 0.020 0.000 1.037 73 V CB 2.220 34.050 31.823 0.013 0.000 1.060 73 V HN -0.204 nan 8.190 nan 0.000 0.437 74 P HA 0.369 nan 4.420 nan 0.000 0.271 74 P C -0.814 176.522 177.300 0.060 0.000 1.216 74 P CA -0.033 63.137 63.100 0.117 0.000 0.776 74 P CB 0.911 32.792 31.700 0.301 0.000 0.881 75 V N 5.263 125.195 119.914 0.030 0.000 2.370 75 V HA 0.351 4.468 4.120 -0.006 0.000 0.283 75 V C 0.292 176.346 176.094 -0.066 0.000 1.023 75 V CA -0.299 61.987 62.300 -0.023 0.000 0.857 75 V CB 0.808 32.626 31.823 -0.008 0.000 0.985 75 V HN 0.382 nan 8.190 nan 0.000 0.443 76 I N 4.270 124.752 120.570 -0.147 0.000 2.362 76 I HA 0.688 4.854 4.170 -0.006 0.000 0.289 76 I C 0.361 176.342 176.117 -0.226 0.000 0.994 76 I CA -0.515 60.651 61.300 -0.222 0.000 1.158 76 I CB 1.788 39.543 38.000 -0.408 0.000 1.315 76 I HN 0.640 nan 8.210 nan 0.000 0.451 77 A N 4.240 126.881 122.820 -0.299 0.000 2.276 77 A HA 0.630 4.947 4.320 -0.006 0.000 0.316 77 A C 0.666 178.083 177.584 -0.279 0.000 1.229 77 A CA -0.525 51.212 52.037 -0.501 0.000 0.851 77 A CB 0.759 19.060 19.000 -1.166 0.000 1.165 77 A HN 0.906 nan 8.150 nan 0.000 0.513 78 G N 1.772 110.525 108.800 -0.078 0.000 3.102 78 G HA2 0.300 4.256 3.960 -0.006 0.000 0.264 78 G HA3 0.300 4.256 3.960 -0.006 0.000 0.264 78 G C 0.897 175.891 174.900 0.156 0.000 0.788 78 G CA 0.599 45.740 45.100 0.068 0.000 2.029 78 G HN 1.004 nan 8.290 nan 0.000 0.608 79 T N -1.271 113.333 114.554 0.084 0.000 3.088 79 T HA 0.171 4.517 4.350 -0.006 0.000 0.259 79 T C 1.359 176.154 174.700 0.159 0.000 1.122 79 T CA 0.289 62.475 62.100 0.143 0.000 1.095 79 T CB 0.409 69.310 68.868 0.055 0.000 0.930 79 T HN 0.316 nan 8.240 nan 0.000 0.508 80 G N 1.190 110.101 108.800 0.184 0.000 2.432 80 G HA2 0.494 4.450 3.960 -0.006 0.000 0.257 80 G HA3 0.494 4.450 3.960 -0.006 0.000 0.257 80 G C -0.128 174.919 174.900 0.245 0.000 1.238 80 G CA -0.070 45.158 45.100 0.214 0.000 0.838 80 G HN 0.629 nan 8.290 nan 0.000 0.547 81 S N -0.575 115.244 115.700 0.197 0.000 2.971 81 S HA 0.311 4.778 4.470 -0.006 0.000 0.320 81 S C 0.797 175.316 174.600 -0.134 0.000 1.111 81 S CA -0.352 57.940 58.200 0.152 0.000 0.870 81 S CB 1.068 64.380 63.200 0.187 0.000 1.331 81 S HN 0.756 nan 8.310 nan 0.000 0.635 82 N N 0.036 118.452 118.700 -0.473 0.000 2.314 82 N HA 0.069 4.805 4.740 -0.006 0.000 0.200 82 N C -0.229 175.151 175.510 -0.217 0.000 1.135 82 N CA -0.292 52.425 53.050 -0.555 0.000 0.835 82 N CB -0.131 37.828 38.487 -0.880 0.000 0.989 82 N HN 0.422 nan 8.380 nan 0.000 0.478 83 N N 0.637 119.314 118.700 -0.038 0.000 2.483 83 N HA 0.147 4.883 4.740 -0.006 0.000 0.267 83 N C 0.280 175.861 175.510 0.119 0.000 0.998 83 N CA -0.337 52.739 53.050 0.044 0.000 0.918 83 N CB 1.778 40.303 38.487 0.064 0.000 1.215 83 N HN -0.070 nan 8.380 nan 0.000 0.500 84 T N 1.741 116.386 114.554 0.151 0.000 2.684 84 T HA -0.188 4.159 4.350 -0.006 0.000 0.267 84 T C 1.369 176.079 174.700 0.017 0.000 1.036 84 T CA 1.706 63.852 62.100 0.076 0.000 1.148 84 T CB -0.550 68.367 68.868 0.082 0.000 0.863 84 T HN 0.737 nan 8.240 nan 0.000 0.436 85 H N 1.498 120.568 119.070 -0.000 0.000 2.319 85 H HA -0.021 4.532 4.556 -0.006 0.000 0.297 85 H C 2.250 177.585 175.328 0.011 0.000 1.097 85 H CA 1.817 57.865 56.048 -0.000 0.000 1.285 85 H CB -0.489 29.277 29.762 0.006 0.000 1.368 85 H HN 0.329 nan 8.280 nan 0.000 0.495 86 A N -0.569 122.300 122.820 0.082 0.000 1.930 86 A HA -0.144 4.172 4.320 -0.006 0.000 0.217 86 A C 2.560 180.145 177.584 0.001 0.000 1.175 86 A CA 1.668 53.736 52.037 0.052 0.000 0.627 86 A CB -0.668 18.395 19.000 0.105 0.000 0.815 86 A HN 0.511 nan 8.150 nan 0.000 0.443 87 S N -0.187 115.516 115.700 0.005 0.000 2.383 87 S HA -0.066 4.400 4.470 -0.006 0.000 0.227 87 S C 1.762 176.329 174.600 -0.055 0.000 1.026 87 S CA 1.295 59.493 58.200 -0.003 0.000 0.981 87 S CB -0.428 62.762 63.200 -0.017 0.000 0.818 87 S HN 0.555 nan 8.310 nan 0.000 0.472 88 I N 1.501 122.000 120.570 -0.119 0.000 2.252 88 I HA -0.204 3.962 4.170 -0.006 0.000 0.245 88 I C 2.396 178.442 176.117 -0.119 0.000 1.102 88 I CA 1.508 62.728 61.300 -0.133 0.000 1.385 88 I CB -0.370 37.523 38.000 -0.178 0.000 1.064 88 I HN 0.275 nan 8.210 nan 0.000 0.414 89 D N 0.976 121.279 120.400 -0.161 0.000 2.117 89 D HA -0.232 4.405 4.640 -0.006 0.000 0.197 89 D C 2.044 178.335 176.300 -0.016 0.000 0.987 89 D CA 1.161 55.097 54.000 -0.107 0.000 0.829 89 D CB 0.055 40.784 40.800 -0.118 0.000 0.961 89 D HN 0.159 nan 8.370 nan 0.000 0.460 90 L N -0.081 121.152 121.223 0.017 0.000 2.156 90 L HA 0.031 4.367 4.340 -0.006 0.000 0.208 90 L C 2.143 179.066 176.870 0.087 0.000 1.095 90 L CA 1.600 56.494 54.840 0.089 0.000 0.770 90 L CB -0.839 41.299 42.059 0.132 0.000 0.914 90 L HN 0.004 nan 8.230 nan 0.000 0.439 91 T N -0.053 114.521 114.554 0.032 0.000 2.746 91 T HA -0.136 4.210 4.350 -0.006 0.000 0.267 91 T C 1.838 176.539 174.700 0.002 0.000 1.039 91 T CA 1.382 63.485 62.100 0.004 0.000 1.142 91 T CB -0.111 68.747 68.868 -0.016 0.000 0.866 91 T HN 0.320 nan 8.240 nan 0.000 0.444 92 K N 1.479 121.879 120.400 -0.001 0.000 2.057 92 K HA -0.065 4.251 4.320 -0.006 0.000 0.207 92 K C 2.277 178.894 176.600 0.028 0.000 1.049 92 K CA 1.178 57.468 56.287 0.004 0.000 0.931 92 K CB -0.245 32.251 32.500 -0.007 0.000 0.714 92 K HN 0.348 nan 8.250 nan 0.000 0.440 93 K N 0.740 121.172 120.400 0.053 0.000 2.057 93 K HA -0.069 4.248 4.320 -0.006 0.000 0.206 93 K C 2.320 178.991 176.600 0.120 0.000 1.050 93 K CA 1.177 57.514 56.287 0.084 0.000 0.935 93 K CB -0.189 32.373 32.500 0.103 0.000 0.715 93 K HN 0.135 nan 8.250 nan 0.000 0.439 94 A N 1.008 123.908 122.820 0.133 0.000 1.877 94 A HA -0.172 4.145 4.320 -0.006 0.000 0.216 94 A C 2.230 179.825 177.584 0.017 0.000 1.186 94 A CA 2.123 54.208 52.037 0.080 0.000 0.620 94 A CB -1.118 17.778 19.000 -0.174 0.000 0.822 94 A HN 0.259 nan 8.150 nan 0.000 0.443 95 T N 0.269 114.824 114.554 0.002 0.000 2.699 95 T HA -0.203 4.143 4.350 -0.006 0.000 0.268 95 T C 1.690 176.402 174.700 0.019 0.000 1.036 95 T CA 1.939 64.040 62.100 0.002 0.000 1.147 95 T CB -0.365 68.504 68.868 0.001 0.000 0.862 95 T HN 0.693 nan 8.240 nan 0.000 0.446 96 E N 0.623 120.842 120.200 0.032 0.000 2.204 96 E HA -0.067 4.280 4.350 -0.006 0.000 0.194 96 E C 2.135 178.761 176.600 0.044 0.000 0.989 96 E CA 1.047 57.468 56.400 0.035 0.000 0.824 96 E CB -0.136 29.588 29.700 0.039 0.000 0.756 96 E HN 0.530 nan 8.360 nan 0.000 0.477 97 V N -2.925 117.028 119.914 0.065 0.000 3.633 97 V HA 0.394 4.511 4.120 -0.006 0.000 0.283 97 V C 1.129 177.258 176.094 0.060 0.000 1.305 97 V CA 0.434 62.779 62.300 0.076 0.000 1.153 97 V CB -0.287 31.609 31.823 0.121 0.000 0.950 97 V HN 0.260 nan 8.190 nan 0.000 0.432 98 G N 0.578 109.401 108.800 0.038 0.000 2.132 98 G HA2 -0.174 3.782 3.960 -0.006 0.000 0.228 98 G HA3 -0.174 3.782 3.960 -0.006 0.000 0.228 98 G C 0.147 175.056 174.900 0.014 0.000 1.000 98 G CA 0.286 45.399 45.100 0.023 0.000 0.693 98 G HN 1.744 nan 8.290 nan 0.000 0.515 99 V N -2.377 117.538 119.914 0.001 0.000 3.139 99 V HA 0.445 4.561 4.120 -0.006 0.000 0.307 99 V C 1.132 177.219 176.094 -0.013 0.000 1.095 99 V CA 0.812 63.096 62.300 -0.026 0.000 1.160 99 V CB 1.029 32.787 31.823 -0.109 0.000 1.003 99 V HN 0.156 nan 8.190 nan 0.000 0.489 100 D N 1.939 122.340 120.400 0.003 0.000 2.346 100 D HA 0.414 5.050 4.640 -0.006 0.000 0.206 100 D C 0.601 176.938 176.300 0.063 0.000 1.001 100 D CA 1.442 55.464 54.000 0.038 0.000 0.871 100 D CB 1.086 41.927 40.800 0.069 0.000 0.943 100 D HN 0.979 nan 8.370 nan 0.000 0.518 101 A N 0.313 123.152 122.820 0.032 0.000 2.586 101 A HA 0.527 4.843 4.320 -0.006 0.000 0.290 101 A C -1.298 176.252 177.584 -0.056 0.000 1.086 101 A CA -0.708 51.359 52.037 0.050 0.000 0.665 101 A CB 1.373 20.492 19.000 0.199 0.000 1.279 101 A HN -0.019 nan 8.150 nan 0.000 0.423 102 V N -1.650 118.236 119.914 -0.048 0.000 2.823 102 V HA 0.870 4.987 4.120 -0.006 0.000 0.312 102 V C -0.283 175.771 176.094 -0.067 0.000 1.072 102 V CA -0.740 61.508 62.300 -0.088 0.000 0.937 102 V CB 1.777 33.563 31.823 -0.061 0.000 1.013 102 V HN 1.195 nan 8.190 nan 0.000 0.430 103 M N 4.584 124.142 119.600 -0.071 0.000 2.268 103 M HA 0.636 5.113 4.480 -0.006 0.000 0.344 103 M C -1.851 174.521 176.300 0.119 0.000 1.106 103 M CA -0.657 54.629 55.300 -0.023 0.000 1.010 103 M CB 1.400 33.939 32.600 -0.103 0.000 1.649 103 M HN 0.770 nan 8.290 nan 0.000 0.443 104 L N 6.015 127.362 121.223 0.207 0.000 2.345 104 L HA 0.461 4.798 4.340 -0.006 0.000 0.274 104 L C -0.346 176.827 176.870 0.505 0.000 0.999 104 L CA -0.856 54.203 54.840 0.365 0.000 0.849 104 L CB 1.591 43.931 42.059 0.468 0.000 1.220 104 L HN 0.503 nan 8.230 nan 0.000 0.422 105 V N 3.425 123.617 119.914 0.463 0.000 2.924 105 V HA 0.377 4.494 4.120 -0.006 0.000 0.305 105 V C 0.861 177.176 176.094 0.368 0.000 1.073 105 V CA -0.322 62.175 62.300 0.328 0.000 1.098 105 V CB 1.618 33.564 31.823 0.206 0.000 1.000 105 V HN 0.867 nan 8.190 nan 0.000 0.484 106 A N 7.862 130.842 122.820 0.265 0.000 2.524 106 A HA 0.388 4.704 4.320 -0.006 0.000 0.250 106 A C -2.287 175.272 177.584 -0.041 0.000 1.078 106 A CA -0.905 51.256 52.037 0.207 0.000 0.761 106 A CB -0.489 18.593 19.000 0.136 0.000 1.012 106 A HN 0.791 nan 8.150 nan 0.000 0.500 107 P HA 0.111 nan 4.420 nan 0.000 0.261 107 P C -0.718 176.405 177.300 -0.295 0.000 1.183 107 P CA 0.772 63.575 63.100 -0.494 0.000 0.761 107 P CB -0.046 31.285 31.700 -0.615 0.000 0.785 108 Y N 2.519 122.804 120.300 -0.024 0.000 2.334 108 Y HA 0.309 4.856 4.550 -0.005 0.000 0.325 108 Y C 1.621 177.595 175.900 0.122 0.000 1.308 108 Y CA -1.018 57.102 58.100 0.033 0.000 1.389 108 Y CB -0.175 38.311 38.460 0.043 0.000 1.328 108 Y HN 0.478 nan 8.280 nan 0.000 0.532 109 Y N 0.842 121.235 120.300 0.156 0.000 2.818 109 Y HA -0.473 4.074 4.550 -0.005 0.000 0.487 109 Y C 1.308 177.214 175.900 0.009 0.000 1.146 109 Y CA 2.493 60.651 58.100 0.096 0.000 2.839 109 Y CB -1.686 36.879 38.460 0.174 0.000 0.893 109 Y HN 0.838 nan 8.280 nan 0.000 0.545 110 N N 1.110 119.731 118.700 -0.131 0.000 2.412 110 N HA 0.048 4.785 4.740 -0.006 0.000 0.184 110 N C -0.079 175.330 175.510 -0.169 0.000 1.101 110 N CA 1.008 53.926 53.050 -0.220 0.000 0.881 110 N CB -0.198 38.200 38.487 -0.149 0.000 0.969 110 N HN 0.566 nan 8.380 nan 0.000 0.459 111 K N 0.569 120.891 120.400 -0.129 0.000 3.419 111 K HA -0.106 4.211 4.320 -0.006 0.000 0.272 111 K C -2.108 174.437 176.600 -0.091 0.000 0.973 111 K CA 0.355 56.586 56.287 -0.094 0.000 0.749 111 K CB -1.394 31.055 32.500 -0.086 0.000 1.403 111 K HN 0.459 nan 8.250 nan 0.000 0.456 112 P HA -0.017 nan 4.420 nan 0.000 0.271 112 P C 0.290 177.559 177.300 -0.053 0.000 1.233 112 P CA -0.104 62.938 63.100 -0.098 0.000 0.789 112 P CB 0.693 32.300 31.700 -0.155 0.000 0.951 113 S N 0.519 116.201 115.700 -0.029 0.000 2.661 113 S HA 0.091 4.557 4.470 -0.006 0.000 0.265 113 S C 1.374 175.989 174.600 0.025 0.000 1.225 113 S CA -0.569 57.630 58.200 -0.003 0.000 0.986 113 S CB 0.347 63.549 63.200 0.003 0.000 1.008 113 S HN 0.385 nan 8.310 nan 0.000 0.565 114 Q N 0.479 120.305 119.800 0.043 0.000 2.061 114 Q HA -0.157 4.179 4.340 -0.006 0.000 0.204 114 Q C 2.044 178.117 176.000 0.121 0.000 0.984 114 Q CA 2.094 57.946 55.803 0.081 0.000 0.846 114 Q CB -0.754 28.017 28.738 0.056 0.000 0.902 114 Q HN 0.920 nan 8.270 nan 0.000 0.421 115 E N 0.105 120.358 120.200 0.088 0.000 2.106 115 E HA -0.085 4.261 4.350 -0.006 0.000 0.192 115 E C 1.954 178.647 176.600 0.155 0.000 0.984 115 E CA 1.372 57.848 56.400 0.127 0.000 0.806 115 E CB -0.681 29.060 29.700 0.067 0.000 0.750 115 E HN 0.357 nan 8.360 nan 0.000 0.458 116 G N 0.479 109.327 108.800 0.080 0.000 2.446 116 G HA2 -0.283 3.673 3.960 -0.006 0.000 0.217 116 G HA3 -0.283 3.673 3.960 -0.006 0.000 0.217 116 G C 1.671 176.590 174.900 0.031 0.000 1.168 116 G CA 1.144 46.268 45.100 0.039 0.000 0.771 116 G HN 0.269 nan 8.290 nan 0.000 0.551 117 M N -0.998 118.626 119.600 0.040 0.000 2.132 117 M HA 0.004 4.481 4.480 -0.006 0.000 0.263 117 M C 2.370 178.793 176.300 0.205 0.000 1.065 117 M CA 1.232 56.541 55.300 0.016 0.000 1.122 117 M CB -0.350 32.337 32.600 0.145 0.000 1.365 117 M HN 0.356 nan 8.290 nan 0.000 0.411 118 Y N 1.530 121.933 120.300 0.171 0.000 2.128 118 Y HA -0.314 4.232 4.550 -0.006 0.000 0.284 118 Y C 2.498 178.490 175.900 0.153 0.000 1.154 118 Y CA 1.794 60.010 58.100 0.193 0.000 1.149 118 Y CB -0.282 38.245 38.460 0.113 0.000 0.976 118 Y HN 0.208 nan 8.280 nan 0.000 0.505 119 Q N -0.809 119.033 119.800 0.069 0.000 2.124 119 Q HA -0.233 4.103 4.340 -0.006 0.000 0.202 119 Q C 2.179 178.140 176.000 -0.066 0.000 0.977 119 Q CA 2.018 57.803 55.803 -0.030 0.000 0.850 119 Q CB -0.819 27.958 28.738 0.064 0.000 0.901 119 Q HN 0.759 nan 8.270 nan 0.000 0.429 120 H N -0.010 118.961 119.070 -0.165 0.000 2.270 120 H HA -0.119 4.433 4.556 -0.006 0.000 0.299 120 H C 1.635 176.832 175.328 -0.219 0.000 1.077 120 H CA 1.834 57.730 56.048 -0.253 0.000 1.294 120 H CB -0.291 29.207 29.762 -0.440 0.000 1.371 120 H HN 0.091 nan 8.280 nan 0.000 0.491 121 F N 1.078 120.996 119.950 -0.053 0.000 2.171 121 F HA -0.061 4.462 4.527 -0.007 0.000 0.300 121 F C 2.696 178.382 175.800 -0.190 0.000 1.090 121 F CA 1.552 59.481 58.000 -0.118 0.000 1.293 121 F CB -0.557 38.449 39.000 0.011 0.000 1.013 121 F HN 0.214 nan 8.300 nan 0.000 0.486 122 K N 0.526 120.862 120.400 -0.107 0.000 2.032 122 K HA -0.177 4.139 4.320 -0.006 0.000 0.209 122 K C 2.235 178.761 176.600 -0.124 0.000 1.048 122 K CA 1.462 57.624 56.287 -0.207 0.000 0.927 122 K CB -0.341 31.884 32.500 -0.458 0.000 0.712 122 K HN 0.190 nan 8.250 nan 0.000 0.441 123 A N 0.758 123.500 122.820 -0.131 0.000 1.968 123 A HA -0.046 4.271 4.320 -0.006 0.000 0.217 123 A C 2.029 179.550 177.584 -0.106 0.000 1.169 123 A CA 1.131 53.108 52.037 -0.100 0.000 0.638 123 A CB -0.397 18.546 19.000 -0.094 0.000 0.812 123 A HN 0.348 nan 8.150 nan 0.000 0.446 124 I N -0.331 120.150 120.570 -0.148 0.000 2.286 124 I HA -0.201 3.966 4.170 -0.006 0.000 0.245 124 I C 2.920 179.007 176.117 -0.050 0.000 1.104 124 I CA 0.960 62.188 61.300 -0.121 0.000 1.397 124 I CB -0.252 37.650 38.000 -0.164 0.000 1.072 124 I HN 0.315 nan 8.210 nan 0.000 0.417 125 A N 0.335 123.141 122.820 -0.022 0.000 1.933 125 A HA -0.232 4.084 4.320 -0.006 0.000 0.218 125 A C 2.179 179.758 177.584 -0.009 0.000 1.175 125 A CA 1.672 53.710 52.037 0.002 0.000 0.628 125 A CB -0.609 18.402 19.000 0.018 0.000 0.814 125 A HN 0.429 nan 8.150 nan 0.000 0.444 126 E N 0.095 120.281 120.200 -0.023 0.000 2.333 126 E HA -0.117 4.230 4.350 -0.006 0.000 0.198 126 E C 1.934 178.524 176.600 -0.017 0.000 1.007 126 E CA 1.076 57.466 56.400 -0.017 0.000 0.845 126 E CB -0.081 29.606 29.700 -0.022 0.000 0.766 126 E HN 0.794 nan 8.360 nan 0.000 0.507 127 S N -0.897 114.787 115.700 -0.025 0.000 2.575 127 S HA 0.034 4.500 4.470 -0.006 0.000 0.215 127 S C 0.666 175.255 174.600 -0.018 0.000 0.966 127 S CA -0.162 58.023 58.200 -0.027 0.000 0.911 127 S CB 0.720 63.893 63.200 -0.045 0.000 0.780 127 S HN 0.015 nan 8.310 nan 0.000 0.514 128 T N 1.790 116.337 114.554 -0.011 0.000 2.909 128 T HA 0.553 4.899 4.350 -0.006 0.000 0.299 128 T C -2.492 172.209 174.700 0.002 0.000 1.073 128 T CA -1.727 60.370 62.100 -0.006 0.000 0.999 128 T CB 2.029 70.893 68.868 -0.007 0.000 1.098 128 T HN -0.087 nan 8.240 nan 0.000 0.477 129 P HA 0.183 nan 4.420 nan 0.000 0.235 129 P C 0.573 177.880 177.300 0.010 0.000 1.177 129 P CA 0.079 63.183 63.100 0.007 0.000 0.785 129 P CB 0.188 31.891 31.700 0.005 0.000 0.885 130 L N 1.309 122.538 121.223 0.010 0.000 2.483 130 L HA 0.143 4.479 4.340 -0.006 0.000 0.275 130 L C -1.902 174.987 176.870 0.031 0.000 1.220 130 L CA -1.837 53.013 54.840 0.017 0.000 0.833 130 L CB -0.761 41.304 42.059 0.010 0.000 1.102 130 L HN -0.162 nan 8.230 nan 0.000 0.490 131 P HA 0.065 nan 4.420 nan 0.000 0.269 131 P C -0.851 176.503 177.300 0.090 0.000 1.209 131 P CA -0.045 63.098 63.100 0.073 0.000 0.776 131 P CB 0.740 32.495 31.700 0.092 0.000 0.876 132 V N 4.302 124.269 119.914 0.089 0.000 2.495 132 V HA 0.423 4.540 4.120 -0.006 0.000 0.298 132 V C 0.128 176.264 176.094 0.071 0.000 1.031 132 V CA -0.589 61.752 62.300 0.070 0.000 0.871 132 V CB 1.620 33.481 31.823 0.063 0.000 0.988 132 V HN 0.545 nan 8.190 nan 0.000 0.432 133 M N 5.940 125.551 119.600 0.018 0.000 2.129 133 M HA 0.546 5.022 4.480 -0.006 0.000 0.348 133 M C -0.905 175.388 176.300 -0.013 0.000 1.116 133 M CA -0.460 54.825 55.300 -0.024 0.000 1.022 133 M CB 0.843 33.348 32.600 -0.159 0.000 1.599 133 M HN 0.534 nan 8.290 nan 0.000 0.449 134 L N 4.367 125.577 121.223 -0.022 0.000 2.473 134 L HA 0.164 4.500 4.340 -0.006 0.000 0.268 134 L C -0.843 176.084 176.870 0.095 0.000 1.215 134 L CA -0.257 54.528 54.840 -0.092 0.000 0.823 134 L CB 0.113 42.050 42.059 -0.203 0.000 1.099 134 L HN 0.613 nan 8.230 nan 0.000 0.483 135 Y N 2.293 122.584 120.300 -0.014 0.000 2.333 135 Y HA 0.329 4.875 4.550 -0.006 0.000 0.324 135 Y C -0.715 175.241 175.900 0.095 0.000 1.033 135 Y CA -1.995 56.134 58.100 0.048 0.000 1.224 135 Y CB 0.979 39.481 38.460 0.070 0.000 1.120 135 Y HN 0.573 nan 8.280 nan 0.000 0.457 136 N N 4.143 122.971 118.700 0.214 0.000 2.419 136 N HA 0.443 5.180 4.740 -0.006 0.000 0.264 136 N C -1.561 173.964 175.510 0.024 0.000 1.031 136 N CA -0.026 53.074 53.050 0.083 0.000 0.951 136 N CB 1.310 39.860 38.487 0.106 0.000 1.101 136 N HN 0.438 nan 8.380 nan 0.000 0.488 137 V N 7.186 127.037 119.914 -0.105 0.000 2.546 137 V HA 0.381 4.497 4.120 -0.006 0.000 0.260 137 V C -1.926 174.144 176.094 -0.040 0.000 0.933 137 V CA -1.345 60.896 62.300 -0.098 0.000 0.994 137 V CB 1.338 32.973 31.823 -0.313 0.000 1.160 137 V HN 0.712 nan 8.190 nan 0.000 0.523 138 P HA -0.009 nan 4.420 nan 0.000 0.225 138 P C 1.462 178.770 177.300 0.014 0.000 1.148 138 P CA 1.329 64.436 63.100 0.012 0.000 0.779 138 P CB 0.178 31.890 31.700 0.020 0.000 0.780 139 G N -0.233 108.574 108.800 0.011 0.000 2.679 139 G HA2 -0.135 3.821 3.960 -0.006 0.000 0.212 139 G HA3 -0.135 3.821 3.960 -0.006 0.000 0.212 139 G C 1.655 176.566 174.900 0.019 0.000 1.137 139 G CA 0.157 45.264 45.100 0.012 0.000 0.787 139 G HN 0.291 nan 8.290 nan 0.000 0.534 140 R N -1.023 119.486 120.500 0.015 0.000 2.470 140 R HA 0.177 4.513 4.340 -0.006 0.000 0.210 140 R C 1.947 178.277 176.300 0.050 0.000 0.873 140 R CA 0.351 56.462 56.100 0.020 0.000 1.015 140 R CB 0.317 30.616 30.300 -0.002 0.000 1.348 140 R HN 0.170 nan 8.270 nan 0.000 0.650 141 S N 0.423 116.154 115.700 0.051 0.000 2.535 141 S HA 0.227 4.693 4.470 -0.006 0.000 0.214 141 S C 1.136 175.778 174.600 0.070 0.000 0.980 141 S CA 0.143 58.406 58.200 0.104 0.000 0.907 141 S CB 0.277 63.522 63.200 0.075 0.000 0.790 141 S HN 0.276 nan 8.310 nan 0.000 0.510 142 I N -0.410 120.188 120.570 0.046 0.000 4.519 142 I HA -0.317 3.850 4.170 -0.006 0.000 0.056 142 I C 0.765 176.895 176.117 0.022 0.000 0.610 142 I CA 1.197 62.517 61.300 0.032 0.000 0.951 142 I CB -1.691 36.329 38.000 0.033 0.000 0.858 142 I HN 0.301 nan 8.210 nan 0.000 0.164 143 V N 1.413 121.338 119.914 0.018 0.000 3.096 143 V HA 0.382 4.498 4.120 -0.006 0.000 0.306 143 V C 0.149 176.260 176.094 0.029 0.000 1.088 143 V CA -0.096 62.214 62.300 0.016 0.000 1.129 143 V CB 1.108 32.935 31.823 0.006 0.000 1.014 143 V HN 0.445 nan 8.190 nan 0.000 0.486 144 Q N 2.764 122.586 119.800 0.037 0.000 2.301 144 Q HA 0.734 5.071 4.340 -0.006 0.000 0.267 144 Q C -0.825 175.219 176.000 0.072 0.000 1.035 144 Q CA -0.834 54.999 55.803 0.049 0.000 0.856 144 Q CB 2.056 30.819 28.738 0.041 0.000 1.337 144 Q HN 0.706 nan 8.270 nan 0.000 0.450 145 I N 2.426 123.052 120.570 0.093 0.000 2.363 145 I HA 0.126 4.292 4.170 -0.006 0.000 0.292 145 I C 0.271 176.436 176.117 0.081 0.000 1.075 145 I CA -0.535 60.836 61.300 0.118 0.000 1.333 145 I CB 0.483 38.559 38.000 0.127 0.000 1.415 145 I HN 0.789 nan 8.210 nan 0.000 0.502 146 S N 4.945 120.688 115.700 0.072 0.000 2.566 146 S HA 0.077 4.543 4.470 -0.006 0.000 0.280 146 S C 1.340 175.964 174.600 0.039 0.000 1.343 146 S CA -0.847 57.381 58.200 0.047 0.000 1.036 146 S CB 1.436 64.657 63.200 0.035 0.000 0.866 146 S HN 0.415 nan 8.310 nan 0.000 0.526 147 V N 1.764 121.693 119.914 0.026 0.000 2.278 147 V HA -0.228 3.888 4.120 -0.006 0.000 0.251 147 V C 2.286 178.376 176.094 -0.006 0.000 1.062 147 V CA 2.473 64.781 62.300 0.013 0.000 1.038 147 V CB -0.976 30.852 31.823 0.009 0.000 0.646 147 V HN 0.877 nan 8.190 nan 0.000 0.447 148 D N -0.382 120.014 120.400 -0.007 0.000 2.144 148 D HA -0.119 4.517 4.640 -0.006 0.000 0.200 148 D C 2.275 178.564 176.300 -0.018 0.000 0.978 148 D CA 1.779 55.764 54.000 -0.024 0.000 0.833 148 D CB -0.403 40.380 40.800 -0.027 0.000 0.961 148 D HN 0.442 nan 8.370 nan 0.000 0.470 149 T N 0.739 115.304 114.554 0.019 0.000 2.746 149 T HA -0.087 4.260 4.350 -0.006 0.000 0.267 149 T C 2.293 177.039 174.700 0.076 0.000 1.039 149 T CA 0.698 62.843 62.100 0.075 0.000 1.142 149 T CB -0.279 68.670 68.868 0.134 0.000 0.866 149 T HN -0.017 nan 8.240 nan 0.000 0.444 150 V N 1.272 121.201 119.914 0.024 0.000 2.343 150 V HA -0.145 3.972 4.120 -0.006 0.000 0.247 150 V C 2.678 178.676 176.094 -0.160 0.000 1.051 150 V CA 1.248 63.526 62.300 -0.036 0.000 1.036 150 V CB -0.754 31.062 31.823 -0.011 0.000 0.654 150 V HN 0.312 nan 8.190 nan 0.000 0.451 151 V N 0.028 119.857 119.914 -0.141 0.000 2.287 151 V HA -0.293 3.824 4.120 -0.006 0.000 0.248 151 V C 2.605 178.622 176.094 -0.128 0.000 1.053 151 V CA 2.216 64.406 62.300 -0.184 0.000 1.027 151 V CB -0.817 30.936 31.823 -0.115 0.000 0.646 151 V HN 0.484 nan 8.190 nan 0.000 0.447 152 R N -0.321 120.150 120.500 -0.049 0.000 2.083 152 R HA -0.130 4.206 4.340 -0.006 0.000 0.237 152 R C 2.294 178.683 176.300 0.149 0.000 1.137 152 R CA 1.534 57.645 56.100 0.018 0.000 0.951 152 R CB -0.516 29.745 30.300 -0.064 0.000 0.851 152 R HN 0.408 nan 8.270 nan 0.000 0.434 153 L N 0.796 122.121 121.223 0.169 0.000 2.131 153 L HA -0.159 4.177 4.340 -0.006 0.000 0.210 153 L C 2.573 179.451 176.870 0.013 0.000 1.092 153 L CA 1.400 56.321 54.840 0.135 0.000 0.759 153 L CB -0.515 41.597 42.059 0.087 0.000 0.903 153 L HN 0.297 nan 8.230 nan 0.000 0.435 154 S N -0.809 114.783 115.700 -0.179 0.000 2.469 154 S HA -0.192 4.274 4.470 -0.006 0.000 0.238 154 S C 1.603 176.155 174.600 -0.081 0.000 0.998 154 S CA 1.028 59.039 58.200 -0.315 0.000 0.957 154 S CB -0.348 62.258 63.200 -0.989 0.000 0.764 154 S HN 0.510 nan 8.310 nan 0.000 0.514 155 E N 0.404 120.582 120.200 -0.038 0.000 2.427 155 E HA 0.211 4.557 4.350 -0.006 0.000 0.196 155 E C -0.008 176.621 176.600 0.049 0.000 1.028 155 E CA 0.038 56.445 56.400 0.011 0.000 0.864 155 E CB -0.064 29.646 29.700 0.016 0.000 0.813 155 E HN 0.618 nan 8.360 nan 0.000 0.514 156 I N 1.467 122.077 120.570 0.066 0.000 2.529 156 I HA -0.064 4.102 4.170 -0.006 0.000 0.284 156 I C 1.738 177.897 176.117 0.069 0.000 1.082 156 I CA 0.157 61.496 61.300 0.065 0.000 1.406 156 I CB 0.991 39.025 38.000 0.056 0.000 1.405 156 I HN 0.037 nan 8.210 nan 0.000 0.548 157 E N 4.639 124.872 120.200 0.055 0.000 2.058 157 E HA -0.246 4.101 4.350 -0.006 0.000 0.194 157 E C 1.235 177.872 176.600 0.062 0.000 0.997 157 E CA 1.578 58.010 56.400 0.053 0.000 0.801 157 E CB 0.084 29.806 29.700 0.037 0.000 0.746 157 E HN 0.775 nan 8.360 nan 0.000 0.450 158 N N 0.567 119.301 118.700 0.057 0.000 2.314 158 N HA 0.008 4.745 4.740 -0.006 0.000 0.200 158 N C 0.066 175.627 175.510 0.084 0.000 1.135 158 N CA 0.086 53.170 53.050 0.058 0.000 0.835 158 N CB 0.015 38.526 38.487 0.040 0.000 0.989 158 N HN 0.136 nan 8.380 nan 0.000 0.478 159 I N 1.788 122.428 120.570 0.117 0.000 2.291 159 I HA 0.072 4.239 4.170 -0.006 0.000 0.290 159 I C 1.014 177.304 176.117 0.288 0.000 1.050 159 I CA -0.599 60.806 61.300 0.174 0.000 1.245 159 I CB 1.562 39.663 38.000 0.167 0.000 1.405 159 I HN -0.082 nan 8.210 nan 0.000 0.478 160 V N 2.675 122.702 119.914 0.189 0.000 3.556 160 V HA 0.689 4.806 4.120 -0.006 0.000 0.287 160 V C 0.462 176.352 176.094 -0.339 0.000 1.422 160 V CA 0.196 62.548 62.300 0.087 0.000 1.038 160 V CB 0.309 32.150 31.823 0.031 0.000 0.850 160 V HN 0.677 nan 8.190 nan 0.000 0.437 161 A N -0.131 122.394 122.820 -0.492 0.000 2.601 161 A HA 0.880 5.196 4.320 -0.006 0.000 0.291 161 A C -1.442 175.917 177.584 -0.376 0.000 1.075 161 A CA -0.158 51.489 52.037 -0.651 0.000 0.671 161 A CB 2.006 21.000 19.000 -0.010 0.000 1.277 161 A HN 0.572 nan 8.150 nan 0.000 0.417 165 A N 2.153 125.079 122.820 0.177 0.000 2.577 165 A HA 0.521 4.837 4.320 -0.006 0.000 0.280 165 A C 1.625 179.258 177.584 0.081 0.000 1.331 165 A CA 0.410 52.531 52.037 0.139 0.000 0.935 165 A CB -0.059 19.084 19.000 0.238 0.000 1.082 165 A HN 0.474 nan 8.150 nan 0.000 0.525 166 G N -0.955 107.888 108.800 0.071 0.000 2.776 166 G HA2 0.276 4.232 3.960 -0.006 0.000 0.209 166 G HA3 0.276 4.232 3.960 -0.006 0.000 0.209 166 G C 1.290 176.204 174.900 0.024 0.000 1.145 166 G CA 0.501 45.628 45.100 0.044 0.000 0.791 166 G HN 1.557 nan 8.290 nan 0.000 0.530 167 G N -0.260 108.551 108.800 0.017 0.000 2.175 167 G HA2 -0.297 3.659 3.960 -0.006 0.000 0.265 167 G HA3 -0.297 3.659 3.960 -0.006 0.000 0.265 167 G C 0.081 174.985 174.900 0.007 0.000 0.979 167 G CA 0.552 45.653 45.100 0.002 0.000 0.663 167 G HN 0.638 nan 8.290 nan 0.000 0.533 168 D N 0.016 120.425 120.400 0.015 0.000 2.462 168 D HA 0.444 5.080 4.640 -0.006 0.000 0.245 168 D C 1.575 177.884 176.300 0.016 0.000 1.122 168 D CA 0.031 54.039 54.000 0.013 0.000 0.864 168 D CB 1.285 42.095 40.800 0.017 0.000 1.098 168 D HN 0.489 nan 8.370 nan 0.000 0.541 169 V N 2.433 122.352 119.914 0.008 0.000 3.141 169 V HA -0.025 4.092 4.120 -0.006 0.000 0.265 169 V C 1.926 178.026 176.094 0.009 0.000 1.126 169 V CA 0.676 62.980 62.300 0.006 0.000 1.141 169 V CB -0.685 31.134 31.823 -0.007 0.000 0.743 169 V HN 0.509 nan 8.190 nan 0.000 0.492 170 L N 1.549 122.778 121.223 0.009 0.000 2.109 170 L HA -0.066 4.270 4.340 -0.006 0.000 0.207 170 L C 3.018 179.898 176.870 0.016 0.000 1.086 170 L CA 1.889 56.735 54.840 0.010 0.000 0.760 170 L CB -1.136 40.927 42.059 0.006 0.000 0.910 170 L HN 0.598 nan 8.230 nan 0.000 0.437 171 T N -2.587 111.979 114.554 0.021 0.000 2.777 171 T HA -0.186 4.160 4.350 -0.006 0.000 0.266 171 T C 1.890 176.613 174.700 0.038 0.000 1.040 171 T CA 0.943 63.060 62.100 0.028 0.000 1.141 171 T CB -0.331 68.556 68.868 0.032 0.000 0.868 171 T HN 0.133 nan 8.240 nan 0.000 0.444 172 M N 1.193 120.818 119.600 0.042 0.000 2.082 172 M HA -0.141 4.335 4.480 -0.006 0.000 0.258 172 M C 2.699 179.025 176.300 0.043 0.000 1.069 172 M CA 2.213 57.543 55.300 0.050 0.000 1.102 172 M CB -1.254 31.368 32.600 0.037 0.000 1.336 172 M HN 0.325 nan 8.290 nan 0.000 0.404 173 T N -0.187 114.384 114.554 0.028 0.000 2.665 173 T HA -0.229 4.117 4.350 -0.006 0.000 0.268 173 T C 1.681 176.397 174.700 0.026 0.000 1.035 173 T CA 1.818 63.933 62.100 0.024 0.000 1.151 173 T CB -0.338 68.538 68.868 0.014 0.000 0.862 173 T HN 0.492 nan 8.240 nan 0.000 0.438 174 E N 0.191 120.405 120.200 0.024 0.000 2.106 174 E HA -0.065 4.281 4.350 -0.006 0.000 0.192 174 E C 2.194 178.807 176.600 0.021 0.000 0.984 174 E CA 0.683 57.093 56.400 0.018 0.000 0.806 174 E CB -0.154 29.554 29.700 0.014 0.000 0.750 174 E HN 0.503 nan 8.360 nan 0.000 0.458 175 I N 0.738 121.331 120.570 0.038 0.000 2.226 175 I HA -0.289 3.878 4.170 -0.006 0.000 0.245 175 I C 2.350 178.511 176.117 0.073 0.000 1.100 175 I CA 0.910 62.241 61.300 0.051 0.000 1.374 175 I CB -0.198 37.866 38.000 0.106 0.000 1.057 175 I HN 0.173 nan 8.210 nan 0.000 0.413 176 I N 0.604 121.223 120.570 0.083 0.000 2.163 176 I HA -0.324 3.842 4.170 -0.006 0.000 0.243 176 I C 2.671 178.822 176.117 0.056 0.000 1.085 176 I CA 1.674 63.026 61.300 0.087 0.000 1.347 176 I CB -0.302 37.733 38.000 0.059 0.000 1.044 176 I HN 0.285 nan 8.210 nan 0.000 0.408 177 E N 1.207 121.427 120.200 0.034 0.000 2.047 177 E HA -0.231 4.116 4.350 -0.006 0.000 0.191 177 E C 2.022 178.628 176.600 0.010 0.000 0.987 177 E CA 1.256 57.668 56.400 0.020 0.000 0.799 177 E CB 0.113 29.821 29.700 0.013 0.000 0.752 177 E HN 0.375 nan 8.360 nan 0.000 0.449 178 K N 0.260 120.659 120.400 -0.001 0.000 2.432 178 K HA 0.005 4.322 4.320 -0.006 0.000 0.196 178 K C 0.760 177.334 176.600 -0.043 0.000 1.038 178 K CA 0.897 57.171 56.287 -0.022 0.000 0.986 178 K CB 0.303 32.784 32.500 -0.030 0.000 0.782 178 K HN 0.238 nan 8.250 nan 0.000 0.485 179 T N -1.451 113.078 114.554 -0.041 0.000 2.927 179 T HA 0.597 4.944 4.350 -0.006 0.000 0.281 179 T C 0.372 175.073 174.700 0.002 0.000 0.998 179 T CA -1.089 60.962 62.100 -0.082 0.000 1.019 179 T CB 1.686 70.460 68.868 -0.156 0.000 1.061 179 T HN 0.076 nan 8.240 nan 0.000 0.518 180 A N 0.865 123.693 122.820 0.013 0.000 2.409 180 A HA 0.247 4.563 4.320 -0.006 0.000 0.246 180 A C 1.158 178.799 177.584 0.094 0.000 1.099 180 A CA -0.310 51.758 52.037 0.051 0.000 0.789 180 A CB -0.418 18.613 19.000 0.051 0.000 1.053 180 A HN 0.920 nan 8.150 nan 0.000 0.503 181 D N -0.200 120.241 120.400 0.069 0.000 2.269 181 D HA -0.082 4.554 4.640 -0.006 0.000 0.208 181 D C 0.877 177.221 176.300 0.073 0.000 0.963 181 D CA 1.425 55.463 54.000 0.064 0.000 0.864 181 D CB -0.068 40.753 40.800 0.036 0.000 0.936 181 D HN 0.711 nan 8.370 nan 0.000 0.505 182 D N -0.487 119.965 120.400 0.086 0.000 2.319 182 D HA -0.109 4.527 4.640 -0.006 0.000 0.230 182 D C -0.104 176.274 176.300 0.130 0.000 1.094 182 D CA -0.459 53.586 54.000 0.075 0.000 0.856 182 D CB -0.801 40.031 40.800 0.053 0.000 0.915 182 D HN 0.038 nan 8.370 nan 0.000 0.517 183 F N 1.830 121.790 119.950 0.017 0.000 2.371 183 F HA 0.538 5.062 4.527 -0.006 0.000 0.363 183 F C -0.115 175.709 175.800 0.040 0.000 1.122 183 F CA -1.170 56.850 58.000 0.035 0.000 1.129 183 F CB 0.973 39.992 39.000 0.032 0.000 1.173 183 F HN -0.003 nan 8.300 nan 0.000 0.489 184 A N 5.831 128.430 122.820 -0.369 0.000 2.328 184 A HA 0.629 4.945 4.320 -0.006 0.000 0.284 184 A C -1.071 176.352 177.584 -0.267 0.000 1.160 184 A CA -0.542 51.364 52.037 -0.218 0.000 0.818 184 A CB 0.571 19.542 19.000 -0.048 0.000 1.087 184 A HN 0.552 nan 8.150 nan 0.000 0.504 185 V N 3.866 123.681 119.914 -0.165 0.000 2.357 185 V HA 0.295 4.412 4.120 -0.006 0.000 0.284 185 V C -0.956 175.032 176.094 -0.178 0.000 1.018 185 V CA -0.218 62.051 62.300 -0.053 0.000 0.841 185 V CB 0.413 32.267 31.823 0.052 0.000 0.991 185 V HN 0.793 nan 8.190 nan 0.000 0.437 186 Y N 2.237 122.522 120.300 -0.025 0.000 2.361 186 Y HA 0.449 4.996 4.550 -0.006 0.000 0.332 186 Y C 0.942 176.839 175.900 -0.005 0.000 1.101 186 Y CA -0.067 58.022 58.100 -0.018 0.000 1.137 186 Y CB 1.927 40.363 38.460 -0.040 0.000 1.207 186 Y HN 0.613 nan 8.280 nan 0.000 0.463 187 S N 0.935 116.703 115.700 0.113 0.000 2.585 187 S HA 0.302 4.768 4.470 -0.006 0.000 0.273 187 S C 0.945 175.604 174.600 0.098 0.000 1.339 187 S CA 0.022 58.273 58.200 0.085 0.000 1.028 187 S CB 0.402 63.627 63.200 0.041 0.000 0.906 187 S HN 0.968 nan 8.310 nan 0.000 0.528 188 G N 2.249 111.095 108.800 0.078 0.000 3.575 188 G HA2 0.267 4.223 3.960 -0.006 0.000 0.273 188 G HA3 0.267 4.223 3.960 -0.006 0.000 0.273 188 G C -0.597 174.326 174.900 0.038 0.000 1.053 188 G CA -0.355 44.779 45.100 0.058 0.000 0.803 188 G HN 0.684 nan 8.290 nan 0.000 0.528 189 D N 0.313 120.724 120.400 0.019 0.000 2.593 189 D HA 0.167 4.803 4.640 -0.006 0.000 0.251 189 D C -0.073 176.223 176.300 -0.006 0.000 1.140 189 D CA -0.499 53.485 54.000 -0.027 0.000 0.855 189 D CB 2.233 43.006 40.800 -0.045 0.000 1.267 189 D HN -0.142 nan 8.370 nan 0.000 0.532 190 D N 2.270 122.672 120.400 0.004 0.000 2.104 190 D HA -0.122 4.514 4.640 -0.006 0.000 0.194 190 D C 2.002 178.311 176.300 0.016 0.000 0.994 190 D CA 1.006 55.026 54.000 0.032 0.000 0.830 190 D CB 0.215 41.060 40.800 0.075 0.000 0.959 190 D HN 0.599 nan 8.370 nan 0.000 0.452 191 G N 0.635 109.428 108.800 -0.010 0.000 2.462 191 G HA2 -0.177 3.779 3.960 -0.006 0.000 0.220 191 G HA3 -0.177 3.779 3.960 -0.006 0.000 0.220 191 G C 1.627 176.561 174.900 0.058 0.000 1.121 191 G CA 0.175 45.262 45.100 -0.021 0.000 0.758 191 G HN 0.267 nan 8.290 nan 0.000 0.559 192 L N 0.741 121.984 121.223 0.034 0.000 2.592 192 L HA 0.078 4.414 4.340 -0.006 0.000 0.227 192 L C 2.672 179.545 176.870 0.005 0.000 1.127 192 L CA 0.069 54.929 54.840 0.033 0.000 0.884 192 L CB -0.324 41.739 42.059 0.007 0.000 1.065 192 L HN 0.096 nan 8.230 nan 0.000 0.457 193 T N 0.892 115.455 114.554 0.016 0.000 2.565 193 T HA -0.292 4.054 4.350 -0.006 0.000 0.265 193 T C 1.838 176.460 174.700 -0.131 0.000 1.082 193 T CA 1.852 63.937 62.100 -0.026 0.000 1.173 193 T CB -0.240 68.630 68.868 0.003 0.000 0.864 193 T HN 0.118 nan 8.240 nan 0.000 0.425 194 L N 1.799 122.923 121.223 -0.164 0.000 1.994 194 L HA -0.000 4.336 4.340 -0.006 0.000 0.208 194 L C -0.663 175.933 176.870 -0.457 0.000 1.071 194 L CA 1.926 56.481 54.840 -0.475 0.000 0.745 194 L CB -1.436 40.350 42.059 -0.455 0.000 0.892 194 L HN 0.205 nan 8.230 nan 0.000 0.431 195 P HA -0.107 nan 4.420 nan 0.000 0.217 195 P C 1.386 178.613 177.300 -0.122 0.000 1.150 195 P CA 1.826 64.822 63.100 -0.174 0.000 0.832 195 P CB -0.094 31.544 31.700 -0.102 0.000 0.787 196 A N -0.414 122.343 122.820 -0.105 0.000 1.898 196 A HA -0.101 4.215 4.320 -0.006 0.000 0.216 196 A C 2.303 179.840 177.584 -0.079 0.000 1.181 196 A CA 1.557 53.553 52.037 -0.068 0.000 0.620 196 A CB -1.371 17.603 19.000 -0.043 0.000 0.819 196 A HN 0.078 nan 8.150 nan 0.000 0.442 197 M N -0.508 119.008 119.600 -0.140 0.000 2.229 197 M HA -0.113 4.363 4.480 -0.006 0.000 0.264 197 M C 2.453 178.779 176.300 0.042 0.000 1.063 197 M CA 1.163 56.411 55.300 -0.088 0.000 1.114 197 M CB -0.353 32.155 32.600 -0.154 0.000 1.387 197 M HN 0.489 nan 8.290 nan 0.000 0.420 198 A N 0.190 123.007 122.820 -0.005 0.000 1.940 198 A HA -0.115 4.201 4.320 -0.006 0.000 0.219 198 A C 2.014 179.658 177.584 0.101 0.000 1.176 198 A CA 1.870 54.028 52.037 0.202 0.000 0.631 198 A CB -0.994 18.069 19.000 0.105 0.000 0.814 198 A HN 0.471 nan 8.150 nan 0.000 0.446 199 V N -4.281 115.652 119.914 0.032 0.000 3.623 199 V HA 0.543 4.659 4.120 -0.006 0.000 0.271 199 V C 1.245 177.353 176.094 0.024 0.000 1.248 199 V CA 1.043 63.356 62.300 0.022 0.000 1.156 199 V CB -0.472 31.354 31.823 0.006 0.000 0.870 199 V HN 1.392 nan 8.190 nan 0.000 0.453 200 G N -0.612 108.205 108.800 0.028 0.000 2.227 200 G HA2 0.047 4.003 3.960 -0.006 0.000 0.168 200 G HA3 0.047 4.003 3.960 -0.006 0.000 0.168 200 G C 0.385 175.270 174.900 -0.024 0.000 1.006 200 G CA -0.023 45.086 45.100 0.015 0.000 0.684 200 G HN 1.484 nan 8.290 nan 0.000 0.489 201 A N 0.411 123.203 122.820 -0.047 0.000 2.498 201 A HA 0.617 4.933 4.320 -0.006 0.000 0.239 201 A C 1.291 178.764 177.584 -0.186 0.000 1.068 201 A CA 1.387 53.354 52.037 -0.118 0.000 0.766 201 A CB 0.482 19.420 19.000 -0.103 0.000 1.003 201 A HN 0.587 nan 8.150 nan 0.000 0.497 202 K N 1.267 121.445 120.400 -0.370 0.000 2.228 202 K HA 0.219 4.535 4.320 -0.006 0.000 0.202 202 K C 0.850 177.204 176.600 -0.410 0.000 1.051 202 K CA 1.333 57.367 56.287 -0.420 0.000 0.960 202 K CB -0.050 32.072 32.500 -0.629 0.000 0.743 202 K HN 1.097 nan 8.250 nan 0.000 0.458 203 G N -0.206 108.312 108.800 -0.469 0.000 2.399 203 G HA2 0.251 4.207 3.960 -0.006 0.000 0.256 203 G HA3 0.251 4.207 3.960 -0.006 0.000 0.256 203 G C -2.034 172.927 174.900 0.102 0.000 1.236 203 G CA -0.440 44.600 45.100 -0.100 0.000 0.914 203 G HN 0.104 nan 8.290 nan 0.000 0.482 204 I N 0.101 120.827 120.570 0.260 0.000 2.608 204 I HA 0.715 4.881 4.170 -0.006 0.000 0.295 204 I C -0.617 175.605 176.117 0.175 0.000 1.049 204 I CA -1.126 60.295 61.300 0.202 0.000 1.063 204 I CB 2.253 40.305 38.000 0.088 0.000 1.248 204 I HN 0.416 nan 8.210 nan 0.000 0.424 205 V N 6.610 126.563 119.914 0.065 0.000 2.348 205 V HA 0.508 4.625 4.120 -0.006 0.000 0.270 205 V C 0.178 176.251 176.094 -0.035 0.000 1.037 205 V CA -0.236 62.011 62.300 -0.089 0.000 0.872 205 V CB 0.519 32.207 31.823 -0.225 0.000 1.002 205 V HN 0.788 nan 8.190 nan 0.000 0.464 206 S N 3.630 119.317 115.700 -0.023 0.000 2.578 206 S HA 0.628 5.094 4.470 -0.006 0.000 0.301 206 S C 0.495 175.144 174.600 0.081 0.000 1.091 206 S CA -0.547 57.674 58.200 0.036 0.000 1.032 206 S CB 2.146 65.362 63.200 0.026 0.000 1.064 206 S HN 0.314 nan 8.310 nan 0.000 0.508 207 V N 3.176 123.191 119.914 0.168 0.000 2.908 207 V HA 0.223 4.339 4.120 -0.006 0.000 0.240 207 V C 2.467 178.732 176.094 0.285 0.000 1.117 207 V CA 1.180 63.636 62.300 0.260 0.000 1.133 207 V CB -0.766 31.224 31.823 0.279 0.000 0.857 207 V HN 0.942 nan 8.190 nan 0.000 0.478 208 A N 1.041 123.977 122.820 0.194 0.000 2.172 208 A HA -0.125 4.191 4.320 -0.006 0.000 0.216 208 A C 2.296 179.954 177.584 0.123 0.000 1.154 208 A CA 1.582 53.709 52.037 0.150 0.000 0.701 208 A CB -0.565 18.507 19.000 0.119 0.000 0.789 208 A HN 0.665 nan 8.150 nan 0.000 0.465 209 S N -0.756 114.992 115.700 0.079 0.000 2.547 209 S HA -0.160 4.306 4.470 -0.006 0.000 0.235 209 S C 1.537 176.147 174.600 0.016 0.000 0.980 209 S CA 0.897 59.105 58.200 0.013 0.000 0.941 209 S CB -0.887 62.283 63.200 -0.050 0.000 0.763 209 S HN 0.738 nan 8.310 nan 0.000 0.532 210 H N 1.048 120.165 119.070 0.078 0.000 2.389 210 H HA 0.017 4.569 4.556 -0.007 0.000 0.299 210 H C 2.191 177.638 175.328 0.197 0.000 1.081 210 H CA 1.934 58.063 56.048 0.135 0.000 1.345 210 H CB 0.160 29.949 29.762 0.046 0.000 1.393 210 H HN 0.599 nan 8.280 nan 0.000 0.520 211 V N -1.175 118.880 119.914 0.233 0.000 3.548 211 V HA 0.159 4.275 4.120 -0.006 0.000 0.279 211 V C 1.170 177.341 176.094 0.128 0.000 1.446 211 V CA 0.156 62.564 62.300 0.181 0.000 1.023 211 V CB 0.001 31.887 31.823 0.105 0.000 0.820 211 V HN 0.298 nan 8.190 nan 0.000 0.438 212 I N -1.882 118.744 120.570 0.094 0.000 3.241 212 I HA 0.698 4.865 4.170 -0.006 0.000 0.333 212 I C 1.419 177.554 176.117 0.031 0.000 1.534 212 I CA 0.105 61.440 61.300 0.057 0.000 0.979 212 I CB 0.360 38.389 38.000 0.048 0.000 1.497 212 I HN -0.043 nan 8.210 nan 0.000 0.530 213 G N 1.903 110.709 108.800 0.010 0.000 2.418 213 G HA2 -0.233 3.723 3.960 -0.006 0.000 0.217 213 G HA3 -0.233 3.723 3.960 -0.006 0.000 0.217 213 G C 1.231 176.114 174.900 -0.028 0.000 1.158 213 G CA 0.970 46.054 45.100 -0.026 0.000 0.771 213 G HN 0.424 nan 8.290 nan 0.000 0.545 214 N N 0.985 119.662 118.700 -0.038 0.000 2.104 214 N HA -0.082 4.654 4.740 -0.006 0.000 0.190 214 N C 2.166 177.675 175.510 -0.002 0.000 1.024 214 N CA 1.420 54.454 53.050 -0.027 0.000 0.853 214 N CB -0.354 38.114 38.487 -0.031 0.000 1.008 214 N HN 0.376 nan 8.380 nan 0.000 0.424 215 E N 0.364 120.570 120.200 0.010 0.000 2.110 215 E HA -0.022 4.324 4.350 -0.006 0.000 0.193 215 E C 2.023 178.640 176.600 0.029 0.000 0.988 215 E CA 0.903 57.317 56.400 0.023 0.000 0.804 215 E CB -0.134 29.582 29.700 0.027 0.000 0.745 215 E HN 0.400 nan 8.360 nan 0.000 0.458 216 M N -0.021 119.595 119.600 0.025 0.000 2.200 216 M HA -0.165 4.311 4.480 -0.006 0.000 0.265 216 M C 2.477 178.797 176.300 0.034 0.000 1.066 216 M CA 1.328 56.647 55.300 0.032 0.000 1.127 216 M CB -0.166 32.450 32.600 0.028 0.000 1.379 216 M HN 0.108 nan 8.290 nan 0.000 0.420 217 Q N 0.874 120.686 119.800 0.020 0.000 2.050 217 Q HA -0.261 4.075 4.340 -0.006 0.000 0.202 217 Q C 1.870 177.890 176.000 0.032 0.000 0.980 217 Q CA 1.967 57.782 55.803 0.021 0.000 0.840 217 Q CB 0.017 28.756 28.738 0.002 0.000 0.898 217 Q HN 0.379 nan 8.270 nan 0.000 0.424 218 E N 0.573 120.790 120.200 0.029 0.000 2.058 218 E HA -0.232 4.114 4.350 -0.006 0.000 0.194 218 E C 1.965 178.599 176.600 0.057 0.000 0.997 218 E CA 1.788 58.208 56.400 0.034 0.000 0.801 218 E CB -0.353 29.363 29.700 0.027 0.000 0.746 218 E HN 0.483 nan 8.360 nan 0.000 0.450 219 M N -0.249 119.391 119.600 0.067 0.000 2.108 219 M HA -0.182 4.295 4.480 -0.006 0.000 0.261 219 M C 1.943 178.326 176.300 0.137 0.000 1.066 219 M CA 1.716 57.076 55.300 0.100 0.000 1.107 219 M CB -0.137 32.518 32.600 0.091 0.000 1.356 219 M HN 0.228 nan 8.290 nan 0.000 0.406 220 I N 0.037 120.673 120.570 0.109 0.000 2.353 220 I HA -0.176 3.990 4.170 -0.006 0.000 0.248 220 I C 2.603 178.813 176.117 0.155 0.000 1.119 220 I CA 0.924 62.309 61.300 0.141 0.000 1.417 220 I CB -0.531 37.522 38.000 0.088 0.000 1.078 220 I HN 0.373 nan 8.210 nan 0.000 0.421 221 A N 0.832 123.707 122.820 0.092 0.000 1.898 221 A HA -0.127 4.189 4.320 -0.006 0.000 0.216 221 A C 2.550 180.161 177.584 0.045 0.000 1.181 221 A CA 1.700 53.770 52.037 0.056 0.000 0.620 221 A CB -0.756 18.261 19.000 0.030 0.000 0.819 221 A HN 0.403 nan 8.150 nan 0.000 0.442 222 A N -0.976 121.881 122.820 0.062 0.000 1.883 222 A HA -0.091 4.225 4.320 -0.006 0.000 0.217 222 A C 2.082 179.679 177.584 0.022 0.000 1.186 222 A CA 1.728 53.783 52.037 0.030 0.000 0.624 222 A CB -0.796 18.239 19.000 0.059 0.000 0.822 222 A HN 0.702 nan 8.150 nan 0.000 0.444 223 F N 0.674 120.630 119.950 0.011 0.000 2.102 223 F HA -0.190 4.333 4.527 -0.006 0.000 0.298 223 F C 2.522 178.344 175.800 0.037 0.000 1.105 223 F CA 2.230 60.273 58.000 0.071 0.000 1.239 223 F CB -0.380 38.691 39.000 0.118 0.000 0.991 223 F HN 0.310 nan 8.300 nan 0.000 0.474 224 Q N -0.166 119.659 119.800 0.042 0.000 2.167 224 Q HA -0.127 4.209 4.340 -0.006 0.000 0.202 224 Q C 2.328 178.234 176.000 -0.157 0.000 0.970 224 Q CA 1.151 56.921 55.803 -0.055 0.000 0.855 224 Q CB -0.418 28.354 28.738 0.057 0.000 0.911 224 Q HN 0.538 nan 8.270 nan 0.000 0.438 225 A N 0.149 122.875 122.820 -0.156 0.000 2.119 225 A HA 0.128 4.444 4.320 -0.006 0.000 0.217 225 A C 1.609 179.004 177.584 -0.314 0.000 1.153 225 A CA 1.119 53.046 52.037 -0.184 0.000 0.692 225 A CB -0.355 18.561 19.000 -0.139 0.000 0.799 225 A HN 0.485 nan 8.150 nan 0.000 0.458 226 G N -1.154 107.329 108.800 -0.527 0.000 2.132 226 G HA2 -0.192 3.764 3.960 -0.006 0.000 0.234 226 G HA3 -0.192 3.764 3.960 -0.006 0.000 0.234 226 G C -0.040 174.178 174.900 -1.137 0.000 0.989 226 G CA 0.300 44.814 45.100 -0.977 0.000 0.676 226 G HN 0.423 nan 8.290 nan 0.000 0.522 227 E N 0.625 120.419 120.200 -0.675 0.000 1.932 227 E HA 0.433 4.779 4.350 -0.006 0.000 0.259 227 E C 0.935 177.355 176.600 -0.301 0.000 1.099 227 E CA -0.873 55.275 56.400 -0.420 0.000 0.970 227 E CB -0.460 29.124 29.700 -0.193 0.000 1.143 227 E HN 0.257 nan 8.360 nan 0.000 0.441 228 F N 1.625 121.574 119.950 -0.002 0.000 2.365 228 F HA -0.076 4.447 4.527 -0.006 0.000 0.300 228 F C 1.973 177.805 175.800 0.054 0.000 1.090 228 F CA 0.481 58.508 58.000 0.044 0.000 1.408 228 F CB -0.069 38.948 39.000 0.027 0.000 1.060 228 F HN 0.191 nan 8.300 nan 0.000 0.534 229 K N 0.731 121.223 120.400 0.153 0.000 2.031 229 K HA -0.139 4.177 4.320 -0.006 0.000 0.205 229 K C 2.084 178.742 176.600 0.097 0.000 1.049 229 K CA 1.041 57.396 56.287 0.113 0.000 0.939 229 K CB -0.561 31.980 32.500 0.068 0.000 0.717 229 K HN 0.241 nan 8.250 nan 0.000 0.438 230 K N 1.064 121.505 120.400 0.069 0.000 2.148 230 K HA -0.042 4.274 4.320 -0.006 0.000 0.204 230 K C 2.032 178.696 176.600 0.108 0.000 1.050 230 K CA 1.097 57.425 56.287 0.068 0.000 0.942 230 K CB -0.036 32.486 32.500 0.037 0.000 0.724 230 K HN 0.088 nan 8.250 nan 0.000 0.446 231 A N 0.810 123.722 122.820 0.153 0.000 1.898 231 A HA -0.159 4.157 4.320 -0.006 0.000 0.216 231 A C 1.985 179.693 177.584 0.207 0.000 1.181 231 A CA 1.338 53.505 52.037 0.216 0.000 0.620 231 A CB -0.428 18.799 19.000 0.377 0.000 0.819 231 A HN 0.452 nan 8.150 nan 0.000 0.442 232 Q N -0.709 119.209 119.800 0.198 0.000 2.119 232 Q HA -0.140 4.196 4.340 -0.006 0.000 0.201 232 Q C 2.141 178.247 176.000 0.176 0.000 0.972 232 Q CA 1.615 57.523 55.803 0.175 0.000 0.847 232 Q CB -0.126 28.696 28.738 0.140 0.000 0.903 232 Q HN 0.712 nan 8.270 nan 0.000 0.433 233 K N 0.785 121.264 120.400 0.132 0.000 2.057 233 K HA -0.114 4.203 4.320 -0.006 0.000 0.206 233 K C 1.846 178.503 176.600 0.094 0.000 1.050 233 K CA 0.833 57.180 56.287 0.099 0.000 0.935 233 K CB 0.056 32.601 32.500 0.075 0.000 0.715 233 K HN 0.138 nan 8.250 nan 0.000 0.439 234 L N -0.215 121.071 121.223 0.106 0.000 2.156 234 L HA -0.127 4.210 4.340 -0.006 0.000 0.208 234 L C 2.480 179.408 176.870 0.096 0.000 1.095 234 L CA 1.203 56.095 54.840 0.086 0.000 0.770 234 L CB -0.491 41.617 42.059 0.081 0.000 0.914 234 L HN 0.364 nan 8.230 nan 0.000 0.439 235 H N 0.126 119.219 119.070 0.038 0.000 2.352 235 H HA -0.195 4.357 4.556 -0.006 0.000 0.299 235 H C 2.299 177.639 175.328 0.021 0.000 1.097 235 H CA 1.806 57.866 56.048 0.021 0.000 1.311 235 H CB 0.170 29.941 29.762 0.016 0.000 1.377 235 H HN 0.267 nan 8.280 nan 0.000 0.504 236 Q N -0.215 119.584 119.800 -0.002 0.000 2.096 236 Q HA -0.147 4.189 4.340 -0.006 0.000 0.204 236 Q C 2.505 178.462 176.000 -0.072 0.000 0.982 236 Q CA 1.420 57.188 55.803 -0.059 0.000 0.850 236 Q CB -0.460 28.295 28.738 0.030 0.000 0.901 236 Q HN 0.459 nan 8.270 nan 0.000 0.422 237 L N 0.937 122.145 121.223 -0.026 0.000 2.012 237 L HA -0.181 4.155 4.340 -0.006 0.000 0.210 237 L C 2.215 179.063 176.870 -0.037 0.000 1.073 237 L CA 1.373 56.204 54.840 -0.016 0.000 0.748 237 L CB -0.732 41.333 42.059 0.010 0.000 0.891 237 L HN 0.190 nan 8.230 nan 0.000 0.431 238 L N -1.361 119.825 121.223 -0.061 0.000 2.046 238 L HA -0.121 4.215 4.340 -0.006 0.000 0.208 238 L C 2.339 179.156 176.870 -0.089 0.000 1.077 238 L CA 1.728 56.534 54.840 -0.057 0.000 0.747 238 L CB -0.671 41.359 42.059 -0.049 0.000 0.896 238 L HN 0.114 nan 8.230 nan 0.000 0.432 239 V N -0.027 119.770 119.914 -0.196 0.000 2.358 239 V HA -0.265 3.851 4.120 -0.006 0.000 0.246 239 V C 2.792 178.847 176.094 -0.065 0.000 1.047 239 V CA 2.093 64.291 62.300 -0.170 0.000 1.035 239 V CB -0.680 30.976 31.823 -0.278 0.000 0.658 239 V HN 0.529 nan 8.190 nan 0.000 0.452 240 R N -0.230 120.238 120.500 -0.053 0.000 2.066 240 R HA -0.119 4.217 4.340 -0.006 0.000 0.232 240 R C 2.217 178.523 176.300 0.010 0.000 1.131 240 R CA 1.653 57.744 56.100 -0.014 0.000 0.955 240 R CB -0.339 29.952 30.300 -0.014 0.000 0.851 240 R HN 0.353 nan 8.270 nan 0.000 0.432 241 V N 0.534 120.454 119.914 0.010 0.000 2.295 241 V HA -0.242 3.874 4.120 -0.006 0.000 0.246 241 V C 2.186 178.316 176.094 0.061 0.000 1.049 241 V CA 2.342 64.659 62.300 0.028 0.000 1.024 241 V CB -0.559 31.281 31.823 0.028 0.000 0.648 241 V HN 0.505 nan 8.190 nan 0.000 0.447 242 T N -0.240 114.362 114.554 0.079 0.000 2.684 242 T HA -0.229 4.118 4.350 -0.006 0.000 0.267 242 T C 1.650 176.494 174.700 0.240 0.000 1.036 242 T CA 1.820 64.026 62.100 0.176 0.000 1.148 242 T CB -0.465 68.480 68.868 0.128 0.000 0.863 242 T HN 0.478 nan 8.240 nan 0.000 0.436 243 D N 1.307 121.785 120.400 0.130 0.000 2.133 243 D HA -0.103 4.533 4.640 -0.006 0.000 0.195 243 D C 2.430 178.805 176.300 0.125 0.000 0.997 243 D CA 1.636 55.711 54.000 0.125 0.000 0.840 243 D CB -0.570 40.264 40.800 0.056 0.000 0.947 243 D HN 0.534 nan 8.370 nan 0.000 0.452 244 S N -0.250 115.495 115.700 0.076 0.000 2.474 244 S HA -0.084 4.382 4.470 -0.006 0.000 0.235 244 S C 1.672 176.276 174.600 0.007 0.000 0.997 244 S CA 0.311 58.532 58.200 0.036 0.000 0.949 244 S CB -0.078 63.131 63.200 0.015 0.000 0.766 244 S HN 0.044 nan 8.310 nan 0.000 0.517 245 L N -0.141 121.092 121.223 0.017 0.000 2.558 245 L HA 0.464 4.800 4.340 -0.006 0.000 0.225 245 L C 0.318 176.904 176.870 -0.473 0.000 1.128 245 L CA 0.715 55.440 54.840 -0.193 0.000 0.868 245 L CB -0.928 41.010 42.059 -0.202 0.000 1.006 245 L HN 0.360 nan 8.230 nan 0.000 0.454 246 F N -2.208 117.737 119.950 -0.008 0.000 2.814 246 F HA 0.190 4.715 4.527 -0.003 0.000 0.326 246 F C 1.564 177.361 175.800 -0.004 0.000 1.159 246 F CA -0.055 57.942 58.000 -0.004 0.000 1.234 246 F CB 0.187 39.188 39.000 0.002 0.000 1.016 246 F HN -0.084 nan 8.300 nan 0.000 0.510 247 M N 0.121 119.765 119.600 0.072 0.000 2.541 247 M HA 0.327 4.803 4.480 -0.006 0.000 0.252 247 M C 0.758 177.073 176.300 0.026 0.000 1.125 247 M CA 0.283 55.614 55.300 0.051 0.000 1.091 247 M CB -0.738 31.878 32.600 0.026 0.000 1.420 247 M HN 0.098 nan 8.290 nan 0.000 0.486 248 A N -0.145 122.676 122.820 0.000 0.000 2.527 248 A HA 0.739 5.055 4.320 -0.006 0.000 0.293 248 A C -2.564 175.011 177.584 -0.015 0.000 1.117 248 A CA -1.396 50.636 52.037 -0.008 0.000 0.723 248 A CB 0.341 19.323 19.000 -0.029 0.000 1.313 248 A HN 0.006 nan 8.150 nan 0.000 0.411 249 P HA 0.045 nan 4.420 nan 0.000 0.261 249 P C -0.065 177.202 177.300 -0.055 0.000 1.173 249 P CA 0.670 63.772 63.100 0.004 0.000 0.760 249 P CB 0.525 32.225 31.700 -0.000 0.000 0.783 250 S N 4.273 119.939 115.700 -0.056 0.000 2.565 250 S HA 0.310 4.776 4.470 -0.006 0.000 0.276 250 S C -1.555 172.995 174.600 -0.084 0.000 1.326 250 S CA -1.211 56.886 58.200 -0.172 0.000 1.045 250 S CB 0.022 63.080 63.200 -0.236 0.000 0.918 250 S HN 0.339 nan 8.310 nan 0.000 0.505 251 P HA 0.221 nan 4.420 nan 0.000 0.266 251 P C 0.735 177.914 177.300 -0.201 0.000 1.561 251 P CA -0.157 62.820 63.100 -0.205 0.000 1.089 251 P CB 0.011 31.597 31.700 -0.190 0.000 1.534 252 T N 1.217 115.681 114.554 -0.149 0.000 2.720 252 T HA -0.069 4.277 4.350 -0.006 0.000 0.268 252 T C -0.777 173.835 174.700 -0.148 0.000 1.037 252 T CA 1.814 63.841 62.100 -0.120 0.000 1.144 252 T CB -1.686 67.135 68.868 -0.079 0.000 0.864 252 T HN 0.262 nan 8.240 nan 0.000 0.444 253 P HA 0.020 nan 4.420 nan 0.000 0.216 253 P C 1.796 178.979 177.300 -0.195 0.000 1.153 253 P CA 0.330 63.323 63.100 -0.179 0.000 0.844 253 P CB -0.170 31.401 31.700 -0.215 0.000 0.787 254 V N 0.010 119.766 119.914 -0.263 0.000 2.667 254 V HA -0.176 3.940 4.120 -0.006 0.000 0.252 254 V C 1.916 177.858 176.094 -0.253 0.000 1.065 254 V CA 1.781 63.927 62.300 -0.257 0.000 1.083 254 V CB -0.873 30.749 31.823 -0.335 0.000 0.692 254 V HN 0.046 nan 8.190 nan 0.000 0.468 255 K N -0.572 119.682 120.400 -0.244 0.000 2.148 255 K HA -0.109 4.208 4.320 -0.006 0.000 0.204 255 K C 2.036 178.548 176.600 -0.147 0.000 1.050 255 K CA 1.821 57.985 56.287 -0.206 0.000 0.942 255 K CB -0.312 32.081 32.500 -0.179 0.000 0.724 255 K HN 0.490 nan 8.250 nan 0.000 0.446 256 T N 0.951 115.429 114.554 -0.126 0.000 2.857 256 T HA -0.047 4.300 4.350 -0.006 0.000 0.266 256 T C 2.011 176.659 174.700 -0.087 0.000 1.048 256 T CA 1.097 63.141 62.100 -0.093 0.000 1.139 256 T CB -0.116 68.704 68.868 -0.080 0.000 0.874 256 T HN 0.268 nan 8.240 nan 0.000 0.455 257 A N 1.392 124.156 122.820 -0.094 0.000 1.902 257 A HA 0.007 4.324 4.320 -0.006 0.000 0.217 257 A C 2.275 179.816 177.584 -0.072 0.000 1.181 257 A CA 1.168 53.163 52.037 -0.071 0.000 0.623 257 A CB -0.933 18.028 19.000 -0.064 0.000 0.818 257 A HN 0.448 nan 8.150 nan 0.000 0.443 258 L N -0.733 120.429 121.223 -0.101 0.000 2.042 258 L HA -0.262 4.074 4.340 -0.006 0.000 0.210 258 L C 2.945 179.743 176.870 -0.120 0.000 1.076 258 L CA 1.790 56.557 54.840 -0.122 0.000 0.749 258 L CB -0.402 41.565 42.059 -0.154 0.000 0.893 258 L HN 0.487 nan 8.230 nan 0.000 0.432 259 Q N 0.059 119.798 119.800 -0.101 0.000 2.084 259 Q HA -0.211 4.126 4.340 -0.006 0.000 0.202 259 Q C 2.195 178.155 176.000 -0.065 0.000 0.978 259 Q CA 1.782 57.535 55.803 -0.083 0.000 0.844 259 Q CB -0.139 28.557 28.738 -0.070 0.000 0.898 259 Q HN 0.502 nan 8.270 nan 0.000 0.426 260 M N 0.083 119.649 119.600 -0.057 0.000 2.279 260 M HA -0.132 4.345 4.480 -0.006 0.000 0.264 260 M C 1.842 178.122 176.300 -0.033 0.000 1.062 260 M CA 1.211 56.487 55.300 -0.039 0.000 1.099 260 M CB 0.021 32.602 32.600 -0.032 0.000 1.394 260 M HN 0.127 nan 8.290 nan 0.000 0.426 261 V N -3.386 116.502 119.914 -0.043 0.000 3.444 261 V HA 0.523 4.640 4.120 -0.006 0.000 0.308 261 V C 0.925 176.988 176.094 -0.052 0.000 1.371 261 V CA 0.335 62.619 62.300 -0.026 0.000 1.141 261 V CB -0.760 31.064 31.823 0.001 0.000 1.037 261 V HN 0.620 nan 8.190 nan 0.000 0.433 262 G N 0.680 109.439 108.800 -0.068 0.000 2.132 262 G HA2 -0.224 3.733 3.960 -0.006 0.000 0.234 262 G HA3 -0.224 3.733 3.960 -0.006 0.000 0.234 262 G C -0.120 174.710 174.900 -0.115 0.000 0.989 262 G CA 0.305 45.363 45.100 -0.070 0.000 0.676 262 G HN 0.651 nan 8.290 nan 0.000 0.522 263 L N 1.792 122.909 121.223 -0.176 0.000 2.502 263 L HA 0.321 4.657 4.340 -0.006 0.000 0.247 263 L C 0.029 176.802 176.870 -0.160 0.000 1.180 263 L CA -0.736 53.975 54.840 -0.214 0.000 0.956 263 L CB 0.504 42.317 42.059 -0.410 0.000 1.282 263 L HN 0.241 nan 8.230 nan 0.000 0.470 264 D N 1.806 122.140 120.400 -0.110 0.000 2.450 264 D HA 0.011 4.647 4.640 -0.006 0.000 0.247 264 D C 0.638 176.881 176.300 -0.095 0.000 1.162 264 D CA 0.202 54.148 54.000 -0.091 0.000 0.879 264 D CB 1.568 42.330 40.800 -0.063 0.000 1.163 264 D HN 0.341 nan 8.370 nan 0.000 0.472 265 V N 1.260 121.110 119.914 -0.108 0.000 3.078 265 V HA 0.485 4.601 4.120 -0.006 0.000 0.344 265 V C 0.938 176.965 176.094 -0.113 0.000 1.409 265 V CA 0.297 62.521 62.300 -0.127 0.000 1.146 265 V CB -0.145 31.576 31.823 -0.170 0.000 1.126 265 V HN 0.823 nan 8.190 nan 0.000 0.513 266 G N 0.983 109.746 108.800 -0.062 0.000 2.598 266 G HA2 -0.136 3.821 3.960 -0.006 0.000 0.244 266 G HA3 -0.136 3.821 3.960 -0.006 0.000 0.244 266 G C -0.013 174.883 174.900 -0.006 0.000 1.302 266 G CA 0.378 45.471 45.100 -0.011 0.000 0.903 266 G HN 1.198 nan 8.290 nan 0.000 0.575 267 S N -2.299 113.438 115.700 0.060 0.000 2.841 267 S HA 0.854 5.321 4.470 -0.006 0.000 0.274 267 S C 0.362 175.054 174.600 0.153 0.000 1.044 267 S CA 0.900 59.130 58.200 0.051 0.000 0.952 267 S CB 0.981 64.199 63.200 0.029 0.000 1.331 267 S HN 2.167 nan 8.310 nan 0.000 0.610 268 V N -0.595 119.393 119.914 0.123 0.000 3.113 268 V HA 0.743 4.859 4.120 -0.006 0.000 0.316 268 V C -0.920 175.225 176.094 0.084 0.000 1.125 268 V CA -1.133 61.271 62.300 0.173 0.000 1.026 268 V CB 1.343 33.204 31.823 0.064 0.000 1.080 268 V HN 0.815 nan 8.190 nan 0.000 0.444 269 R N 0.896 121.428 120.500 0.054 0.000 2.474 269 R HA 0.632 4.969 4.340 -0.006 0.000 0.295 269 R C -0.745 175.530 176.300 -0.042 0.000 0.980 269 R CA -0.819 55.235 56.100 -0.078 0.000 0.934 269 R CB 1.653 31.850 30.300 -0.171 0.000 1.101 269 R HN 0.679 nan 8.270 nan 0.000 0.469 270 L N 4.321 125.510 121.223 -0.058 0.000 2.559 270 L HA 0.001 4.337 4.340 -0.006 0.000 0.282 270 L C -0.984 175.859 176.870 -0.044 0.000 1.232 270 L CA -0.674 54.139 54.840 -0.045 0.000 0.885 270 L CB 0.370 42.400 42.059 -0.048 0.000 1.131 270 L HN 0.502 nan 8.230 nan 0.000 0.498 271 P HA 0.109 nan 4.420 nan 0.000 0.257 271 P C -0.042 177.243 177.300 -0.024 0.000 1.281 271 P CA 0.277 63.358 63.100 -0.032 0.000 0.826 271 P CB 0.276 31.956 31.700 -0.034 0.000 1.237 272 L N 0.211 121.422 121.223 -0.020 0.000 2.399 272 L HA 0.393 4.729 4.340 -0.006 0.000 0.266 272 L C 0.539 177.399 176.870 -0.016 0.000 1.114 272 L CA -0.717 54.114 54.840 -0.015 0.000 0.804 272 L CB 0.644 42.699 42.059 -0.008 0.000 1.146 272 L HN -0.160 nan 8.230 nan 0.000 0.451 273 L N 1.732 122.945 121.223 -0.018 0.000 2.371 273 L HA 0.529 4.865 4.340 -0.006 0.000 0.262 273 L C -2.314 174.543 176.870 -0.022 0.000 1.006 273 L CA -2.029 52.799 54.840 -0.019 0.000 0.818 273 L CB 2.361 44.409 42.059 -0.019 0.000 1.354 273 L HN 0.337 nan 8.230 nan 0.000 0.415 274 P HA 0.045 nan 4.420 nan 0.000 0.268 274 P C -0.513 176.770 177.300 -0.027 0.000 1.208 274 P CA -0.482 62.604 63.100 -0.025 0.000 0.777 274 P CB 0.333 32.020 31.700 -0.021 0.000 0.875 275 L N 1.765 122.968 121.223 -0.033 0.000 2.506 275 L HA 0.065 4.401 4.340 -0.006 0.000 0.281 275 L C 1.390 178.246 176.870 -0.024 0.000 1.228 275 L CA 0.835 55.656 54.840 -0.032 0.000 0.850 275 L CB -0.699 41.337 42.059 -0.038 0.000 1.110 275 L HN 0.527 nan 8.230 nan 0.000 0.496 276 T N -0.750 113.791 114.554 -0.020 0.000 2.766 276 T HA 0.079 4.425 4.350 -0.006 0.000 0.295 276 T C 1.074 175.764 174.700 -0.017 0.000 1.024 276 T CA -0.366 61.725 62.100 -0.016 0.000 1.018 276 T CB 0.569 69.430 68.868 -0.013 0.000 1.002 276 T HN 0.573 nan 8.240 nan 0.000 0.532 277 E N 0.328 120.519 120.200 -0.015 0.000 2.097 277 E HA -0.202 4.144 4.350 -0.006 0.000 0.196 277 E C 2.022 178.615 176.600 -0.013 0.000 1.000 277 E CA 1.994 58.386 56.400 -0.014 0.000 0.804 277 E CB -0.399 29.294 29.700 -0.012 0.000 0.740 277 E HN 0.911 nan 8.360 nan 0.000 0.454 278 E N 0.023 120.216 120.200 -0.011 0.000 2.051 278 E HA -0.224 4.123 4.350 -0.006 0.000 0.192 278 E C 1.892 178.486 176.600 -0.011 0.000 0.991 278 E CA 1.546 57.940 56.400 -0.009 0.000 0.799 278 E CB -0.082 29.613 29.700 -0.007 0.000 0.748 278 E HN 0.368 nan 8.360 nan 0.000 0.449 279 E N 0.020 120.212 120.200 -0.013 0.000 2.106 279 E HA -0.184 4.163 4.350 -0.006 0.000 0.192 279 E C 2.204 178.792 176.600 -0.020 0.000 0.984 279 E CA 0.705 57.095 56.400 -0.016 0.000 0.806 279 E CB -0.088 29.600 29.700 -0.019 0.000 0.750 279 E HN 0.137 nan 8.360 nan 0.000 0.458 280 R N 0.622 121.109 120.500 -0.022 0.000 2.115 280 R HA -0.106 4.230 4.340 -0.006 0.000 0.230 280 R C 2.127 178.416 176.300 -0.020 0.000 1.111 280 R CA 0.820 56.905 56.100 -0.024 0.000 0.976 280 R CB 0.005 30.291 30.300 -0.024 0.000 0.870 280 R HN 0.052 nan 8.270 nan 0.000 0.445 281 V N 0.096 120.001 119.914 -0.015 0.000 2.323 281 V HA -0.192 3.924 4.120 -0.006 0.000 0.244 281 V C 2.071 178.159 176.094 -0.010 0.000 1.041 281 V CA 2.209 64.503 62.300 -0.011 0.000 1.025 281 V CB -0.263 31.555 31.823 -0.009 0.000 0.656 281 V HN 0.457 nan 8.190 nan 0.000 0.451 282 T N 0.695 115.244 114.554 -0.009 0.000 2.720 282 T HA -0.212 4.134 4.350 -0.006 0.000 0.268 282 T C 1.845 176.540 174.700 -0.008 0.000 1.037 282 T CA 1.938 64.034 62.100 -0.006 0.000 1.144 282 T CB -0.337 68.528 68.868 -0.005 0.000 0.864 282 T HN 0.305 nan 8.240 nan 0.000 0.444 283 L N 1.264 122.478 121.223 -0.015 0.000 2.056 283 L HA 0.001 4.337 4.340 -0.006 0.000 0.207 283 L C 2.550 179.410 176.870 -0.016 0.000 1.078 283 L CA 1.851 56.679 54.840 -0.019 0.000 0.749 283 L CB -0.932 41.108 42.059 -0.032 0.000 0.901 283 L HN 0.166 nan 8.230 nan 0.000 0.433 284 Q N -0.631 119.160 119.800 -0.016 0.000 2.135 284 Q HA -0.186 4.151 4.340 -0.006 0.000 0.204 284 Q C 2.133 178.129 176.000 -0.007 0.000 0.981 284 Q CA 2.307 58.102 55.803 -0.013 0.000 0.856 284 Q CB -0.323 28.407 28.738 -0.013 0.000 0.902 284 Q HN 0.576 nan 8.270 nan 0.000 0.425 285 S N -0.819 114.877 115.700 -0.005 0.000 2.382 285 S HA -0.110 4.356 4.470 -0.006 0.000 0.228 285 S C 1.817 176.417 174.600 0.000 0.000 1.027 285 S CA 1.226 59.425 58.200 -0.002 0.000 0.991 285 S CB -0.220 62.980 63.200 -0.001 0.000 0.823 285 S HN 0.307 nan 8.310 nan 0.000 0.469 286 V N 1.922 121.836 119.914 -0.000 0.000 2.453 286 V HA -0.113 4.003 4.120 -0.006 0.000 0.247 286 V C 2.295 178.392 176.094 0.004 0.000 1.048 286 V CA 1.191 63.493 62.300 0.003 0.000 1.049 286 V CB -0.541 31.284 31.823 0.003 0.000 0.672 286 V HN 0.446 nan 8.190 nan 0.000 0.457 287 M N -0.637 118.963 119.600 0.000 0.000 2.213 287 M HA -0.139 4.338 4.480 -0.006 0.000 0.263 287 M C 2.166 178.470 176.300 0.006 0.000 1.062 287 M CA 1.474 56.775 55.300 0.003 0.000 1.105 287 M CB -1.116 31.482 32.600 -0.004 0.000 1.385 287 M HN 0.333 nan 8.290 nan 0.000 0.417 288 Q N -0.329 119.474 119.800 0.004 0.000 2.245 288 Q HA 0.000 4.337 4.340 -0.006 0.000 0.201 288 Q C 2.064 178.069 176.000 0.008 0.000 0.955 288 Q CA 1.478 57.284 55.803 0.005 0.000 0.870 288 Q CB -0.367 28.372 28.738 0.003 0.000 0.945 288 Q HN 0.669 nan 8.270 nan 0.000 0.461 289 S N -0.594 115.111 115.700 0.008 0.000 2.607 289 S HA 0.058 4.524 4.470 -0.006 0.000 0.224 289 S C 0.917 175.524 174.600 0.012 0.000 0.969 289 S CA -0.167 58.039 58.200 0.010 0.000 0.927 289 S CB -0.297 62.908 63.200 0.009 0.000 0.772 289 S HN 0.176 nan 8.310 nan 0.000 0.533 290 I N 3.102 123.680 120.570 0.014 0.000 2.396 290 I HA 0.275 4.441 4.170 -0.006 0.000 0.289 290 I C -2.377 173.751 176.117 0.018 0.000 1.056 290 I CA -2.437 58.874 61.300 0.018 0.000 1.365 290 I CB 0.693 38.706 38.000 0.022 0.000 1.407 290 I HN -0.005 nan 8.210 nan 0.000 0.509 291 P HA 0.122 nan 4.420 nan 0.000 0.263 291 P C -0.463 176.849 177.300 0.019 0.000 1.195 291 P CA 0.013 63.124 63.100 0.017 0.000 0.762 291 P CB 0.501 32.212 31.700 0.018 0.000 0.799 292 R N 0.000 120.510 120.500 0.017 0.000 2.786 292 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 292 R CA 0.000 56.111 56.100 0.019 0.000 0.921 292 R CB 0.000 30.311 30.300 0.019 0.000 0.687 292 R HN 0.000 nan 8.270 nan 0.000 0.535