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 3l72_1_D DATA FIRST_RESID 1 DATA SEQUENCE GELELHPPAF PWSHGGPLSA LDHSSVRRGF QVYKQVCSAC HSMDYVAFRN DATA SEQUENCE LIGVTHTEAE AKALAEEVEV QDGPDENGEL FMRPGKISDY FPKPYPNPEA DATA SEQUENCE ARAANNGALP PDLSYIVNAR HGGEDYVFSL LTGYCDPPAG VVVREGLHYN DATA SEQUENCE PYFPGQAIGM APPIYNEILE YDDGTPATMS QIAKDVCTFL RWAAEPEHDQ DATA SEQUENCE RKRMGLKMLL ISALLTSLLY YMKRHKWSVL KSRKMAYRPP K 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.889 174.900 -0.019 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.008 0.000 0.502 2 E N 0.183 120.371 120.200 -0.020 0.000 2.514 2 E HA 0.251 4.601 4.350 0.000 0.000 0.215 2 E C 0.864 177.441 176.600 -0.039 0.000 0.946 2 E CA -0.142 56.242 56.400 -0.026 0.000 1.038 2 E CB 0.676 30.365 29.700 -0.017 0.000 1.069 2 E HN 0.426 nan 8.360 nan 0.000 0.503 3 L N 2.834 124.033 121.223 -0.040 0.000 2.367 3 L HA 0.246 4.586 4.340 0.000 0.000 0.275 3 L C 0.027 176.844 176.870 -0.089 0.000 1.129 3 L CA 0.263 55.069 54.840 -0.058 0.000 0.839 3 L CB 0.459 42.497 42.059 -0.035 0.000 1.133 3 L HN 0.126 nan 8.230 nan 0.000 0.453 4 E N 3.678 123.784 120.200 -0.158 0.000 2.352 4 E HA 0.408 4.758 4.350 0.000 0.000 0.280 4 E C -1.501 174.909 176.600 -0.316 0.000 0.930 4 E CA -1.048 55.227 56.400 -0.208 0.000 0.765 4 E CB 2.337 31.908 29.700 -0.216 0.000 1.219 4 E HN 0.244 nan 8.360 nan 0.000 0.434 5 L N 2.673 123.772 121.223 -0.207 0.000 2.264 5 L HA 0.342 4.682 4.340 0.000 0.000 0.289 5 L C -1.061 175.832 176.870 0.038 0.000 1.044 5 L CA -0.120 54.626 54.840 -0.156 0.000 0.807 5 L CB 0.294 42.216 42.059 -0.228 0.000 1.192 5 L HN 0.606 nan 8.230 nan 0.000 0.425 6 H N 5.722 124.913 119.070 0.202 0.000 2.580 6 H HA 0.346 4.902 4.556 0.000 0.000 0.322 6 H C -1.966 173.577 175.328 0.359 0.000 1.082 6 H CA -1.726 54.471 56.048 0.249 0.000 1.383 6 H CB 0.580 30.424 29.762 0.138 0.000 1.450 6 H HN 0.564 nan 8.280 nan 0.000 0.505 7 P HA 0.021 nan 4.420 nan 0.000 0.268 7 P C -2.416 175.028 177.300 0.239 0.000 1.205 7 P CA -1.101 62.172 63.100 0.289 0.000 0.771 7 P CB 0.745 32.577 31.700 0.218 0.000 0.858 8 P HA 0.204 nan 4.420 nan 0.000 0.286 8 P C -0.866 176.411 177.300 -0.038 0.000 1.293 8 P CA -0.438 62.644 63.100 -0.029 0.000 0.770 8 P CB 0.492 32.045 31.700 -0.246 0.000 1.206 9 A N 0.503 123.232 122.820 -0.152 0.000 2.394 9 A HA 0.514 4.834 4.320 0.000 0.000 0.333 9 A C -0.411 177.061 177.584 -0.188 0.000 1.397 9 A CA -0.612 51.412 52.037 -0.021 0.000 0.884 9 A CB -0.896 18.119 19.000 0.025 0.000 1.147 9 A HN 0.279 nan 8.150 nan 0.000 0.505 10 F N 3.081 122.939 119.950 -0.152 0.000 2.459 10 F HA 0.334 4.861 4.527 0.000 0.000 0.346 10 F C -1.380 174.080 175.800 -0.566 0.000 1.128 10 F CA -1.703 56.000 58.000 -0.496 0.000 1.268 10 F CB 0.609 39.026 39.000 -0.971 0.000 1.161 10 F HN 0.395 nan 8.300 nan 0.000 0.583 11 P HA 0.028 nan 4.420 nan 0.000 0.231 11 P C -1.132 176.004 177.300 -0.274 0.000 1.811 11 P CA -0.342 62.629 63.100 -0.215 0.000 1.051 11 P CB -0.443 31.169 31.700 -0.146 0.000 1.951 12 W N 1.412 122.622 121.300 -0.151 0.000 2.209 12 W HA 0.008 4.668 4.660 -0.000 0.000 0.344 12 W C 1.943 178.300 176.519 -0.271 0.000 1.285 12 W CA 0.144 57.306 57.345 -0.305 0.000 1.267 12 W CB -0.376 28.657 29.460 -0.711 0.000 1.167 12 W HN 0.278 nan 8.180 nan 0.000 0.574 13 S N 0.114 115.843 115.700 0.049 0.000 2.469 13 S HA -0.236 4.234 4.470 0.000 0.000 0.238 13 S C 1.043 175.715 174.600 0.120 0.000 0.998 13 S CA 1.475 59.725 58.200 0.083 0.000 0.957 13 S CB -0.727 62.554 63.200 0.136 0.000 0.764 13 S HN 0.706 nan 8.310 nan 0.000 0.514 14 H N -1.075 118.115 119.070 0.200 0.000 2.486 14 H HA 0.502 5.058 4.556 0.000 0.000 0.284 14 H C 1.306 176.769 175.328 0.224 0.000 1.103 14 H CA 0.112 56.266 56.048 0.177 0.000 1.089 14 H CB -0.376 29.398 29.762 0.019 0.000 1.603 14 H HN 0.379 nan 8.280 nan 0.000 0.557 15 G N 0.983 109.797 108.800 0.024 0.000 2.411 15 G HA2 -0.007 3.953 3.960 0.000 0.000 0.213 15 G HA3 -0.007 3.953 3.960 0.000 0.000 0.213 15 G C 1.054 176.023 174.900 0.115 0.000 1.166 15 G CA 0.259 45.413 45.100 0.089 0.000 0.802 15 G HN 0.516 nan 8.290 nan 0.000 0.533 16 G N 1.192 110.049 108.800 0.096 0.000 2.391 16 G HA2 0.308 4.268 3.960 0.000 0.000 0.234 16 G HA3 0.308 4.268 3.960 0.000 0.000 0.234 16 G C -0.462 174.483 174.900 0.076 0.000 1.284 16 G CA -0.063 45.082 45.100 0.074 0.000 0.873 16 G HN 0.139 nan 8.290 nan 0.000 0.549 17 P HA -0.107 nan 4.420 nan 0.000 0.216 17 P C 1.504 178.811 177.300 0.012 0.000 1.153 17 P CA 1.077 64.189 63.100 0.020 0.000 0.848 17 P CB 0.242 31.948 31.700 0.010 0.000 0.787 18 L N -0.223 121.014 121.223 0.023 0.000 2.592 18 L HA 0.116 4.456 4.340 0.000 0.000 0.227 18 L C 0.969 177.867 176.870 0.046 0.000 1.127 18 L CA 0.021 54.873 54.840 0.021 0.000 0.884 18 L CB -0.315 41.753 42.059 0.015 0.000 1.065 18 L HN 0.000 nan 8.230 nan 0.000 0.457 19 S N 0.154 115.901 115.700 0.078 0.000 2.452 19 S HA 0.648 5.118 4.470 0.000 0.000 0.284 19 S C 0.340 175.068 174.600 0.214 0.000 1.171 19 S CA -0.764 57.507 58.200 0.118 0.000 1.064 19 S CB 1.899 65.167 63.200 0.113 0.000 0.967 19 S HN 0.154 nan 8.310 nan 0.000 0.484 20 A N 4.259 127.192 122.820 0.188 0.000 2.261 20 A HA 0.544 4.864 4.320 0.000 0.000 0.275 20 A C 0.323 178.079 177.584 0.288 0.000 1.246 20 A CA -0.604 51.589 52.037 0.259 0.000 0.810 20 A CB -0.064 19.008 19.000 0.119 0.000 1.168 20 A HN 0.913 nan 8.150 nan 0.000 0.506 21 L N -0.130 121.233 121.223 0.233 0.000 2.357 21 L HA 0.235 4.575 4.340 0.000 0.000 0.273 21 L C -0.281 176.711 176.870 0.204 0.000 1.080 21 L CA -0.544 54.387 54.840 0.152 0.000 0.803 21 L CB 1.205 43.294 42.059 0.051 0.000 1.174 21 L HN 0.751 nan 8.230 nan 0.000 0.443 22 D N 1.334 121.845 120.400 0.184 0.000 2.402 22 D HA 0.035 4.675 4.640 0.000 0.000 0.235 22 D C 1.237 177.634 176.300 0.163 0.000 1.226 22 D CA 0.214 54.295 54.000 0.135 0.000 0.918 22 D CB 0.343 41.212 40.800 0.116 0.000 1.043 22 D HN 0.426 nan 8.370 nan 0.000 0.506 23 H N 1.420 120.470 119.070 -0.033 0.000 2.460 23 H HA -0.111 4.445 4.556 0.000 0.000 0.297 23 H C 1.564 176.829 175.328 -0.105 0.000 1.103 23 H CA 0.889 56.883 56.048 -0.089 0.000 1.292 23 H CB 0.577 30.285 29.762 -0.089 0.000 1.376 23 H HN 0.339 nan 8.280 nan 0.000 0.531 24 S N -0.111 115.614 115.700 0.042 0.000 2.368 24 S HA -0.162 4.308 4.470 0.000 0.000 0.224 24 S C 2.292 176.850 174.600 -0.070 0.000 1.029 24 S CA 1.039 59.217 58.200 -0.037 0.000 0.988 24 S CB -0.159 63.020 63.200 -0.035 0.000 0.838 24 S HN 0.343 nan 8.310 nan 0.000 0.462 25 S N 0.893 116.578 115.700 -0.025 0.000 2.399 25 S HA -0.065 4.405 4.470 0.000 0.000 0.231 25 S C 1.836 176.428 174.600 -0.013 0.000 1.022 25 S CA 0.943 59.129 58.200 -0.023 0.000 0.983 25 S CB -0.324 62.911 63.200 0.060 0.000 0.803 25 S HN 0.302 nan 8.310 nan 0.000 0.480 26 V N 2.025 121.932 119.914 -0.012 0.000 2.379 26 V HA -0.064 4.056 4.120 0.000 0.000 0.245 26 V C 2.639 178.724 176.094 -0.015 0.000 1.044 26 V CA 1.922 64.226 62.300 0.007 0.000 1.036 26 V CB -0.741 30.983 31.823 -0.166 0.000 0.664 26 V HN 0.474 nan 8.190 nan 0.000 0.453 27 R N 0.128 120.565 120.500 -0.105 0.000 2.103 27 R HA -0.211 4.129 4.340 0.000 0.000 0.242 27 R C 2.543 178.825 176.300 -0.029 0.000 1.142 27 R CA 1.900 57.940 56.100 -0.100 0.000 0.960 27 R CB -0.178 29.990 30.300 -0.221 0.000 0.858 27 R HN 0.454 nan 8.270 nan 0.000 0.439 28 R N -0.837 119.577 120.500 -0.144 0.000 2.062 28 R HA -0.064 4.276 4.340 0.000 0.000 0.231 28 R C 2.454 178.700 176.300 -0.091 0.000 1.136 28 R CA 1.289 57.244 56.100 -0.243 0.000 0.948 28 R CB -0.736 29.128 30.300 -0.726 0.000 0.845 28 R HN 0.398 nan 8.270 nan 0.000 0.430 29 G N 1.236 110.002 108.800 -0.055 0.000 2.507 29 G HA2 -0.338 3.622 3.960 0.000 0.000 0.221 29 G HA3 -0.338 3.622 3.960 0.000 0.000 0.221 29 G C 1.223 175.876 174.900 -0.412 0.000 1.119 29 G CA 0.857 45.947 45.100 -0.016 0.000 0.751 29 G HN 0.298 nan 8.290 nan 0.000 0.574 30 F N 1.511 121.002 119.950 -0.765 0.000 2.069 30 F HA -0.126 4.401 4.527 0.000 0.000 0.298 30 F C 2.930 178.435 175.800 -0.492 0.000 1.113 30 F CA 2.191 59.523 58.000 -1.114 0.000 1.214 30 F CB -0.645 38.052 39.000 -0.506 0.000 0.978 30 F HN 0.267 nan 8.300 nan 0.000 0.474 31 Q N 0.009 119.553 119.800 -0.426 0.000 2.077 31 Q HA -0.216 4.124 4.340 0.000 0.000 0.206 31 Q C 2.319 178.111 176.000 -0.346 0.000 0.989 31 Q CA 2.308 57.878 55.803 -0.388 0.000 0.853 31 Q CB -0.799 27.919 28.738 -0.033 0.000 0.907 31 Q HN 0.396 nan 8.270 nan 0.000 0.418 32 V N 0.380 120.188 119.914 -0.176 0.000 2.282 32 V HA -0.314 3.806 4.120 0.000 0.000 0.249 32 V C 1.996 177.969 176.094 -0.202 0.000 1.057 32 V CA 2.237 64.463 62.300 -0.123 0.000 1.032 32 V CB -0.772 31.056 31.823 0.008 0.000 0.645 32 V HN 0.405 nan 8.190 nan 0.000 0.447 33 Y N 1.303 121.389 120.300 -0.357 0.000 2.133 33 Y HA -0.218 4.332 4.550 0.000 0.000 0.287 33 Y C 2.663 178.341 175.900 -0.370 0.000 1.134 33 Y CA 2.281 60.211 58.100 -0.283 0.000 1.133 33 Y CB -0.430 37.889 38.460 -0.235 0.000 0.987 33 Y HN 0.137 nan 8.280 nan 0.000 0.502 34 K N -0.027 119.854 120.400 -0.865 0.000 2.152 34 K HA -0.237 4.083 4.320 0.000 0.000 0.206 34 K C 1.569 177.817 176.600 -0.586 0.000 1.048 34 K CA 2.166 57.920 56.287 -0.888 0.000 0.933 34 K CB -0.139 31.689 32.500 -1.120 0.000 0.721 34 K HN 0.561 nan 8.250 nan 0.000 0.447 35 Q N -0.898 118.628 119.800 -0.457 0.000 2.281 35 Q HA 0.073 4.413 4.340 0.000 0.000 0.215 35 Q C 1.177 177.022 176.000 -0.259 0.000 0.867 35 Q CA -0.113 55.507 55.803 -0.305 0.000 0.940 35 Q CB 1.300 29.897 28.738 -0.234 0.000 1.111 35 Q HN 0.103 nan 8.270 nan 0.000 0.513 36 V N -1.739 118.007 119.914 -0.280 0.000 3.102 36 V HA -0.081 4.039 4.120 0.000 0.000 0.225 36 V C 1.727 177.727 176.094 -0.156 0.000 1.301 36 V CA 0.496 62.677 62.300 -0.200 0.000 1.308 36 V CB 0.163 31.880 31.823 -0.176 0.000 1.129 36 V HN 0.334 nan 8.190 nan 0.000 0.502 37 C N 1.394 120.593 119.300 -0.170 0.000 2.492 37 C HA -0.019 4.441 4.460 0.000 0.000 0.279 37 C C 2.980 177.928 174.990 -0.070 0.000 1.335 37 C CA 0.741 59.757 59.018 -0.003 0.000 1.734 37 C CB -1.051 26.775 27.740 0.143 0.000 2.027 37 C HN 0.663 nan 8.230 nan 0.000 0.496 38 S N 2.078 117.438 115.700 -0.566 0.000 2.571 38 S HA 0.010 4.480 4.470 0.000 0.000 0.245 38 S C 1.560 176.033 174.600 -0.213 0.000 0.976 38 S CA 1.057 58.935 58.200 -0.537 0.000 0.954 38 S CB -0.467 62.163 63.200 -0.949 0.000 0.756 38 S HN 0.671 nan 8.310 nan 0.000 0.535 39 A N -0.209 122.520 122.820 -0.152 0.000 2.021 39 A HA 0.204 4.524 4.320 0.000 0.000 0.216 39 A C 1.896 179.441 177.584 -0.065 0.000 1.163 39 A CA 0.889 52.856 52.037 -0.116 0.000 0.676 39 A CB -0.542 18.403 19.000 -0.091 0.000 0.818 39 A HN 0.726 nan 8.150 nan 0.000 0.453 40 C N -1.929 117.390 119.300 0.032 0.000 4.100 40 C HA 0.325 4.785 4.460 0.000 0.000 0.393 40 C C 0.211 175.212 174.990 0.018 0.000 1.619 40 C CA -0.712 58.385 59.018 0.131 0.000 1.976 40 C CB -0.689 27.063 27.740 0.020 0.000 2.992 40 C HN 0.515 nan 8.230 nan 0.000 0.694 41 H N 2.120 121.309 119.070 0.198 0.000 2.504 41 H HA 0.410 4.966 4.556 0.000 0.000 0.322 41 H C 0.102 175.631 175.328 0.335 0.000 1.055 41 H CA 0.391 56.598 56.048 0.265 0.000 1.231 41 H CB 1.844 31.783 29.762 0.295 0.000 1.417 41 H HN 0.390 nan 8.280 nan 0.000 0.472 42 S N 2.441 118.371 115.700 0.384 0.000 2.632 42 S HA 0.346 4.816 4.470 0.000 0.000 0.267 42 S C 0.504 175.306 174.600 0.336 0.000 1.276 42 S CA -0.834 57.568 58.200 0.337 0.000 0.998 42 S CB 1.581 64.921 63.200 0.233 0.000 0.953 42 S HN 0.705 nan 8.310 nan 0.000 0.547 43 M N 1.429 121.210 119.600 0.301 0.000 4.125 43 M HA 0.302 4.782 4.480 0.000 0.000 0.476 43 M C -0.508 175.874 176.300 0.137 0.000 1.980 43 M CA -0.172 55.244 55.300 0.193 0.000 0.547 43 M CB 0.296 33.007 32.600 0.185 0.000 1.434 43 M HN 0.684 nan 8.290 nan 0.000 0.548 44 D N 0.556 121.004 120.400 0.079 0.000 2.280 44 D HA -0.200 4.440 4.640 0.000 0.000 0.206 44 D C 0.572 176.734 176.300 -0.230 0.000 0.988 44 D CA 1.822 55.759 54.000 -0.105 0.000 0.886 44 D CB -0.098 40.542 40.800 -0.266 0.000 0.914 44 D HN 0.618 nan 8.370 nan 0.000 0.473 45 Y N -0.042 120.258 120.300 -0.000 0.000 2.466 45 Y HA 0.129 4.679 4.550 0.000 0.000 0.272 45 Y C 0.807 176.624 175.900 -0.138 0.000 1.169 45 Y CA -0.209 57.894 58.100 0.004 0.000 1.285 45 Y CB 0.547 38.927 38.460 -0.133 0.000 1.078 45 Y HN -0.261 nan 8.280 nan 0.000 0.523 46 V N 0.059 119.796 119.914 -0.295 0.000 2.630 46 V HA 0.835 4.955 4.120 0.000 0.000 0.305 46 V C 0.050 175.369 176.094 -1.292 0.000 1.046 46 V CA -1.232 60.621 62.300 -0.746 0.000 0.934 46 V CB 1.350 32.705 31.823 -0.781 0.000 1.003 46 V HN 0.077 nan 8.190 nan 0.000 0.451 47 A N 1.526 123.618 122.820 -1.212 0.000 2.454 47 A HA 0.789 5.109 4.320 0.000 0.000 0.302 47 A C 0.115 177.326 177.584 -0.622 0.000 1.079 47 A CA -0.581 50.795 52.037 -1.101 0.000 0.731 47 A CB 0.835 19.155 19.000 -1.135 0.000 1.299 47 A HN 0.629 nan 8.150 nan 0.000 0.413 48 F N 0.759 120.633 119.950 -0.126 0.000 2.147 48 F HA -0.288 4.239 4.527 0.000 0.000 0.301 48 F C 2.702 178.480 175.800 -0.038 0.000 1.084 48 F CA 2.361 60.410 58.000 0.081 0.000 1.268 48 F CB -0.149 38.916 39.000 0.109 0.000 1.009 48 F HN 0.786 nan 8.300 nan 0.000 0.486 49 R N 0.393 120.935 120.500 0.070 0.000 2.120 49 R HA -0.136 4.204 4.340 0.000 0.000 0.234 49 R C 1.592 177.896 176.300 0.008 0.000 1.123 49 R CA 1.625 57.740 56.100 0.026 0.000 0.975 49 R CB -0.935 29.361 30.300 -0.006 0.000 0.866 49 R HN 0.221 nan 8.270 nan 0.000 0.446 50 N N 1.258 119.935 118.700 -0.038 0.000 2.348 50 N HA -0.111 4.629 4.740 0.000 0.000 0.185 50 N C 1.767 177.398 175.510 0.202 0.000 1.019 50 N CA 1.075 54.159 53.050 0.057 0.000 0.880 50 N CB -0.103 38.372 38.487 -0.020 0.000 0.965 50 N HN 0.350 nan 8.380 nan 0.000 0.437 51 L N 0.693 121.963 121.223 0.078 0.000 2.179 51 L HA 0.081 4.421 4.340 0.000 0.000 0.208 51 L C 0.768 177.627 176.870 -0.018 0.000 1.096 51 L CA 0.187 54.990 54.840 -0.061 0.000 0.779 51 L CB -0.199 41.700 42.059 -0.268 0.000 0.922 51 L HN 0.018 nan 8.230 nan 0.000 0.443 52 I N 1.057 121.642 120.570 0.025 0.000 2.741 52 I HA -0.074 4.096 4.170 0.000 0.000 0.288 52 I C 1.526 177.669 176.117 0.042 0.000 1.192 52 I CA 0.917 62.241 61.300 0.039 0.000 1.426 52 I CB -0.048 37.976 38.000 0.041 0.000 1.367 52 I HN 0.402 nan 8.210 nan 0.000 0.563 53 G N 4.098 112.921 108.800 0.038 0.000 2.189 53 G HA2 -0.259 3.701 3.960 0.000 0.000 0.267 53 G HA3 -0.259 3.701 3.960 0.000 0.000 0.267 53 G C 0.570 175.504 174.900 0.058 0.000 0.975 53 G CA 0.534 45.664 45.100 0.049 0.000 0.644 53 G HN 0.498 nan 8.290 nan 0.000 0.537 54 V N -0.386 119.520 119.914 -0.014 0.000 2.854 54 V HA 0.250 4.370 4.120 0.000 0.000 0.236 54 V C 2.277 178.193 176.094 -0.296 0.000 1.157 54 V CA 2.565 64.766 62.300 -0.164 0.000 1.187 54 V CB 0.236 31.897 31.823 -0.269 0.000 0.949 54 V HN 0.843 nan 8.190 nan 0.000 0.488 55 T N -3.345 111.058 114.554 -0.251 0.000 2.993 55 T HA 0.316 4.666 4.350 0.000 0.000 0.260 55 T C 0.323 174.861 174.700 -0.270 0.000 0.939 55 T CA 0.043 61.992 62.100 -0.251 0.000 0.886 55 T CB 0.206 68.901 68.868 -0.287 0.000 1.209 55 T HN 0.453 nan 8.240 nan 0.000 0.518 56 H N 0.777 119.743 119.070 -0.174 0.000 2.855 56 H HA 0.712 5.268 4.556 0.000 0.000 0.363 56 H C -0.314 174.979 175.328 -0.059 0.000 1.185 56 H CA -0.481 55.500 56.048 -0.112 0.000 1.174 56 H CB 1.420 31.100 29.762 -0.137 0.000 1.857 56 H HN -0.022 nan 8.280 nan 0.000 0.565 57 T N 0.256 114.866 114.554 0.093 0.000 2.868 57 T HA -0.006 4.344 4.350 0.000 0.000 0.292 57 T C 1.450 176.189 174.700 0.065 0.000 1.028 57 T CA -0.241 61.891 62.100 0.054 0.000 1.059 57 T CB 0.756 69.648 68.868 0.040 0.000 0.991 57 T HN 0.775 nan 8.240 nan 0.000 0.531 58 E N 1.234 121.459 120.200 0.043 0.000 2.106 58 E HA -0.112 4.238 4.350 0.000 0.000 0.192 58 E C 2.174 178.795 176.600 0.035 0.000 0.984 58 E CA 1.229 57.651 56.400 0.038 0.000 0.806 58 E CB -0.268 29.449 29.700 0.029 0.000 0.750 58 E HN 0.681 nan 8.360 nan 0.000 0.458 59 A N 1.211 124.051 122.820 0.033 0.000 1.865 59 A HA -0.255 4.065 4.320 0.000 0.000 0.217 59 A C 2.059 179.664 177.584 0.036 0.000 1.191 59 A CA 1.819 53.873 52.037 0.027 0.000 0.623 59 A CB -0.719 18.296 19.000 0.024 0.000 0.826 59 A HN 0.408 nan 8.150 nan 0.000 0.444 60 E N -0.339 119.898 120.200 0.061 0.000 2.097 60 E HA -0.187 4.163 4.350 0.000 0.000 0.196 60 E C 2.330 178.969 176.600 0.066 0.000 1.000 60 E CA 1.059 57.517 56.400 0.097 0.000 0.804 60 E CB -0.335 29.479 29.700 0.191 0.000 0.740 60 E HN 0.626 nan 8.360 nan 0.000 0.454 61 A N 1.691 124.539 122.820 0.047 0.000 1.908 61 A HA -0.257 4.063 4.320 0.000 0.000 0.218 61 A C 2.077 179.663 177.584 0.002 0.000 1.181 61 A CA 1.749 53.797 52.037 0.019 0.000 0.627 61 A CB -0.417 18.606 19.000 0.039 0.000 0.818 61 A HN 0.079 nan 8.150 nan 0.000 0.445 62 K N -0.417 119.980 120.400 -0.006 0.000 2.026 62 K HA -0.099 4.221 4.320 0.000 0.000 0.208 62 K C 2.233 178.786 176.600 -0.078 0.000 1.048 62 K CA 1.189 57.452 56.287 -0.040 0.000 0.929 62 K CB -0.361 32.129 32.500 -0.016 0.000 0.713 62 K HN 0.371 nan 8.250 nan 0.000 0.439 63 A N 1.713 124.509 122.820 -0.041 0.000 1.859 63 A HA -0.204 4.116 4.320 0.000 0.000 0.217 63 A C 2.169 179.705 177.584 -0.081 0.000 1.198 63 A CA 1.710 53.723 52.037 -0.040 0.000 0.629 63 A CB -0.961 18.040 19.000 0.002 0.000 0.830 63 A HN 0.353 nan 8.150 nan 0.000 0.446 64 L N -0.896 120.293 121.223 -0.056 0.000 2.051 64 L HA -0.309 4.031 4.340 0.000 0.000 0.214 64 L C 3.046 179.685 176.870 -0.386 0.000 1.076 64 L CA 1.417 56.225 54.840 -0.054 0.000 0.758 64 L CB -0.500 41.635 42.059 0.126 0.000 0.890 64 L HN 0.499 nan 8.230 nan 0.000 0.433 65 A N -0.618 121.786 122.820 -0.694 0.000 2.015 65 A HA -0.165 4.155 4.320 0.000 0.000 0.219 65 A C 2.042 179.302 177.584 -0.540 0.000 1.163 65 A CA 1.315 52.629 52.037 -1.205 0.000 0.646 65 A CB -0.304 18.199 19.000 -0.829 0.000 0.806 65 A HN 0.511 nan 8.150 nan 0.000 0.448 66 E N -0.220 119.806 120.200 -0.290 0.000 2.435 66 E HA -0.060 4.290 4.350 0.000 0.000 0.195 66 E C 1.195 177.727 176.600 -0.114 0.000 1.029 66 E CA 0.309 56.617 56.400 -0.154 0.000 0.865 66 E CB -0.031 29.613 29.700 -0.094 0.000 0.833 66 E HN 0.682 nan 8.360 nan 0.000 0.510 67 E N 0.720 120.844 120.200 -0.127 0.000 2.515 67 E HA -0.037 4.313 4.350 0.000 0.000 0.201 67 E C -0.112 176.456 176.600 -0.053 0.000 1.071 67 E CA 0.238 56.597 56.400 -0.069 0.000 0.880 67 E CB 0.423 30.095 29.700 -0.046 0.000 0.828 67 E HN -0.013 nan 8.360 nan 0.000 0.540 68 V N 1.058 120.927 119.914 -0.076 0.000 2.769 68 V HA 0.233 4.353 4.120 0.000 0.000 0.312 68 V C -0.070 176.016 176.094 -0.013 0.000 1.061 68 V CA -0.898 61.389 62.300 -0.022 0.000 0.931 68 V CB 2.224 34.063 31.823 0.028 0.000 1.010 68 V HN -0.047 nan 8.190 nan 0.000 0.433 69 E N 2.029 122.235 120.200 0.011 0.000 2.166 69 E HA 0.580 4.930 4.350 0.000 0.000 0.275 69 E C -0.986 175.631 176.600 0.027 0.000 0.941 69 E CA -0.344 56.067 56.400 0.018 0.000 0.784 69 E CB 2.378 32.089 29.700 0.018 0.000 1.115 69 E HN 0.644 nan 8.360 nan 0.000 0.399 70 V N 0.436 120.364 119.914 0.024 0.000 2.864 70 V HA 0.415 4.535 4.120 0.000 0.000 0.314 70 V C -0.418 175.650 176.094 -0.044 0.000 1.073 70 V CA -1.015 61.292 62.300 0.012 0.000 0.956 70 V CB 1.884 33.728 31.823 0.034 0.000 1.023 70 V HN 0.657 nan 8.190 nan 0.000 0.435 71 Q N 2.212 121.966 119.800 -0.076 0.000 2.349 71 Q HA 0.332 4.672 4.340 0.000 0.000 0.254 71 Q C -0.988 174.849 176.000 -0.273 0.000 0.980 71 Q CA -0.280 55.422 55.803 -0.167 0.000 0.924 71 Q CB 1.158 29.829 28.738 -0.111 0.000 1.209 71 Q HN 0.978 nan 8.270 nan 0.000 0.445 72 D N 1.976 122.036 120.400 -0.567 0.000 2.607 72 D HA 0.806 5.446 4.640 0.000 0.000 0.253 72 D C -0.196 175.597 176.300 -0.846 0.000 1.171 72 D CA 0.718 54.341 54.000 -0.629 0.000 1.084 72 D CB 1.362 41.811 40.800 -0.585 0.000 1.203 72 D HN 0.785 nan 8.370 nan 0.000 0.629 73 G N -0.276 108.170 108.800 -0.590 0.000 2.434 73 G HA2 0.054 4.014 3.960 0.000 0.000 0.671 73 G HA3 0.054 4.014 3.960 0.000 0.000 0.671 73 G C -2.527 172.359 174.900 -0.024 0.000 1.280 73 G CA -0.475 44.530 45.100 -0.159 0.000 0.975 73 G HN 0.523 nan 8.290 nan 0.000 0.510 74 P HA 0.433 nan 4.420 nan 0.000 0.276 74 P C -0.330 177.094 177.300 0.206 0.000 1.244 74 P CA 0.259 63.428 63.100 0.114 0.000 0.801 74 P CB 1.061 32.802 31.700 0.067 0.000 1.006 75 D N -0.175 120.372 120.400 0.245 0.000 2.446 75 D HA 0.034 4.674 4.640 0.000 0.000 0.288 75 D C 1.236 177.581 176.300 0.076 0.000 1.195 75 D CA -0.232 53.866 54.000 0.163 0.000 1.095 75 D CB -0.232 40.608 40.800 0.066 0.000 1.153 75 D HN 0.381 nan 8.370 nan 0.000 0.568 76 E N -0.429 119.788 120.200 0.028 0.000 2.023 76 E HA -0.182 4.168 4.350 0.000 0.000 0.196 76 E C 1.320 177.935 176.600 0.025 0.000 1.003 76 E CA 1.238 57.648 56.400 0.017 0.000 0.809 76 E CB -0.462 29.236 29.700 -0.003 0.000 0.755 76 E HN 0.378 nan 8.360 nan 0.000 0.449 77 N N 0.303 119.018 118.700 0.025 0.000 2.567 77 N HA -0.012 4.728 4.740 0.000 0.000 0.195 77 N C 0.853 176.386 175.510 0.037 0.000 1.242 77 N CA 0.967 54.033 53.050 0.027 0.000 0.884 77 N CB 0.713 39.214 38.487 0.022 0.000 1.007 77 N HN 0.387 nan 8.380 nan 0.000 0.450 78 G N 0.575 109.405 108.800 0.050 0.000 2.153 78 G HA2 -0.252 3.708 3.960 0.000 0.000 0.252 78 G HA3 -0.252 3.708 3.960 0.000 0.000 0.252 78 G C -0.170 174.769 174.900 0.065 0.000 0.994 78 G CA -0.058 45.074 45.100 0.053 0.000 0.698 78 G HN 0.263 nan 8.290 nan 0.000 0.521 79 E N -0.317 119.937 120.200 0.089 0.000 2.313 79 E HA 0.560 4.910 4.350 0.000 0.000 0.272 79 E C 1.174 177.876 176.600 0.170 0.000 1.038 79 E CA -0.503 55.961 56.400 0.106 0.000 0.863 79 E CB 1.308 31.069 29.700 0.101 0.000 1.060 79 E HN 0.385 nan 8.360 nan 0.000 0.402 80 L N 2.178 123.468 121.223 0.112 0.000 2.479 80 L HA 0.441 4.781 4.340 0.000 0.000 0.249 80 L C 0.105 177.082 176.870 0.179 0.000 1.178 80 L CA -0.356 54.513 54.840 0.048 0.000 0.811 80 L CB 0.218 42.261 42.059 -0.026 0.000 1.187 80 L HN 0.515 nan 8.230 nan 0.000 0.480 81 F N -1.915 118.040 119.950 0.009 0.000 2.799 81 F HA 0.529 5.056 4.527 0.000 0.000 0.316 81 F C -1.340 174.466 175.800 0.010 0.000 1.155 81 F CA -1.482 56.523 58.000 0.008 0.000 0.916 81 F CB 0.683 39.687 39.000 0.007 0.000 1.294 81 F HN 0.046 nan 8.300 nan 0.000 0.447 82 M N 2.335 122.101 119.600 0.275 0.000 2.359 82 M HA 0.684 5.164 4.480 0.000 0.000 0.322 82 M C -0.332 176.149 176.300 0.301 0.000 1.166 82 M CA -0.386 55.008 55.300 0.156 0.000 1.067 82 M CB 1.594 34.255 32.600 0.101 0.000 1.523 82 M HN 0.919 nan 8.290 nan 0.000 0.467 83 R N 0.568 121.166 120.500 0.162 0.000 2.690 83 R HA 0.704 5.044 4.340 0.000 0.000 0.269 83 R C -3.231 173.115 176.300 0.077 0.000 1.037 83 R CA -1.457 54.743 56.100 0.167 0.000 0.877 83 R CB 1.348 31.794 30.300 0.243 0.000 1.255 83 R HN 0.331 nan 8.270 nan 0.000 0.467 84 P HA 0.139 nan 4.420 nan 0.000 0.276 84 P C -0.083 177.216 177.300 -0.001 0.000 1.244 84 P CA -0.058 63.050 63.100 0.013 0.000 0.801 84 P CB 0.949 32.650 31.700 0.002 0.000 1.006 85 G N 1.940 110.713 108.800 -0.044 0.000 2.544 85 G HA2 0.285 4.245 3.960 0.000 0.000 0.242 85 G HA3 0.285 4.245 3.960 0.000 0.000 0.242 85 G C -0.433 174.418 174.900 -0.082 0.000 1.247 85 G CA -0.428 44.630 45.100 -0.070 0.000 0.840 85 G HN 0.432 nan 8.290 nan 0.000 0.578 86 K N 0.408 120.788 120.400 -0.034 0.000 2.350 86 K HA 0.324 4.644 4.320 0.000 0.000 0.241 86 K C 1.498 178.110 176.600 0.021 0.000 0.994 86 K CA -0.860 55.421 56.287 -0.010 0.000 0.839 86 K CB 2.514 35.034 32.500 0.033 0.000 1.244 86 K HN 0.450 nan 8.250 nan 0.000 0.443 87 I N -1.559 119.031 120.570 0.035 0.000 2.567 87 I HA -0.222 3.948 4.170 0.000 0.000 0.257 87 I C 1.631 177.817 176.117 0.115 0.000 1.184 87 I CA 1.458 62.820 61.300 0.103 0.000 1.451 87 I CB -0.415 37.625 38.000 0.067 0.000 1.089 87 I HN 0.488 nan 8.210 nan 0.000 0.441 88 S N -0.459 115.293 115.700 0.086 0.000 2.607 88 S HA 0.036 4.506 4.470 0.000 0.000 0.224 88 S C 0.468 175.148 174.600 0.132 0.000 0.969 88 S CA -0.129 58.118 58.200 0.079 0.000 0.927 88 S CB -0.651 62.598 63.200 0.081 0.000 0.772 88 S HN 0.407 nan 8.310 nan 0.000 0.533 89 D N 1.115 121.634 120.400 0.197 0.000 2.225 89 D HA 0.357 4.997 4.640 0.000 0.000 0.249 89 D C -0.671 175.794 176.300 0.276 0.000 1.052 89 D CA -0.259 53.920 54.000 0.299 0.000 0.909 89 D CB 0.573 41.556 40.800 0.305 0.000 1.186 89 D HN 0.194 nan 8.370 nan 0.000 0.431 90 Y N 0.676 121.034 120.300 0.096 0.000 2.307 90 Y HA 0.162 4.712 4.550 0.000 0.000 0.324 90 Y C 0.866 176.813 175.900 0.078 0.000 1.238 90 Y CA -0.662 57.400 58.100 -0.064 0.000 1.280 90 Y CB 0.319 38.705 38.460 -0.122 0.000 1.248 90 Y HN 0.186 nan 8.280 nan 0.000 0.508 91 F N 2.497 122.397 119.950 -0.083 0.000 2.646 91 F HA 0.015 4.542 4.527 0.000 0.000 0.363 91 F C -1.731 174.155 175.800 0.145 0.000 1.143 91 F CA -2.351 55.612 58.000 -0.062 0.000 1.356 91 F CB -0.850 38.149 39.000 -0.002 0.000 1.055 91 F HN 0.274 nan 8.300 nan 0.000 0.606 92 P HA 0.127 nan 4.420 nan 0.000 0.271 92 P C -0.700 176.714 177.300 0.190 0.000 1.216 92 P CA -0.300 62.950 63.100 0.250 0.000 0.771 92 P CB 0.508 32.331 31.700 0.206 0.000 0.864 93 K N 4.254 124.732 120.400 0.131 0.000 2.174 93 K HA 0.204 4.524 4.320 0.000 0.000 0.275 93 K C -1.624 174.989 176.600 0.020 0.000 1.015 93 K CA -1.249 55.102 56.287 0.107 0.000 0.933 93 K CB 0.366 32.921 32.500 0.093 0.000 1.025 93 K HN 0.319 nan 8.250 nan 0.000 0.463 94 P HA 0.000 nan 4.420 nan 0.000 0.226 94 P C -0.904 176.040 177.300 -0.595 0.000 1.161 94 P CA 0.846 63.742 63.100 -0.340 0.000 0.804 94 P CB 0.339 31.789 31.700 -0.417 0.000 0.829 95 Y N -2.782 117.528 120.300 0.017 0.000 2.576 95 Y HA 0.360 4.910 4.550 0.000 0.000 0.346 95 Y C -1.631 174.277 175.900 0.013 0.000 1.018 95 Y CA -2.438 55.668 58.100 0.009 0.000 1.050 95 Y CB -0.009 38.451 38.460 0.000 0.000 1.280 95 Y HN -0.288 nan 8.280 nan 0.000 0.474 96 P HA -0.015 nan 4.420 nan 0.000 0.219 96 P C -1.043 176.306 177.300 0.083 0.000 1.150 96 P CA 1.252 64.406 63.100 0.091 0.000 0.814 96 P CB 0.293 32.034 31.700 0.068 0.000 0.787 97 N N -4.939 113.819 118.700 0.096 0.000 3.043 97 N HA 0.128 4.868 4.740 0.000 0.000 0.243 97 N C -2.659 172.868 175.510 0.029 0.000 1.347 97 N CA -1.856 51.227 53.050 0.056 0.000 0.896 97 N CB -0.140 38.368 38.487 0.035 0.000 1.501 97 N HN -0.293 nan 8.380 nan 0.000 0.504 98 P HA -0.255 nan 4.420 nan 0.000 0.216 98 P C 0.452 177.713 177.300 -0.066 0.000 1.157 98 P CA 1.766 64.840 63.100 -0.043 0.000 0.880 98 P CB 0.297 31.986 31.700 -0.018 0.000 0.791 99 E N 0.493 120.675 120.200 -0.029 0.000 2.086 99 E HA -0.188 4.162 4.350 0.000 0.000 0.200 99 E C 2.350 178.928 176.600 -0.036 0.000 1.012 99 E CA 2.089 58.474 56.400 -0.025 0.000 0.812 99 E CB -1.376 28.322 29.700 -0.004 0.000 0.743 99 E HN 0.326 nan 8.360 nan 0.000 0.453 100 A N 0.697 123.509 122.820 -0.014 0.000 1.897 100 A HA 0.049 4.369 4.320 0.000 0.000 0.215 100 A C 2.363 179.893 177.584 -0.090 0.000 1.181 100 A CA 1.704 53.753 52.037 0.020 0.000 0.620 100 A CB -0.837 18.229 19.000 0.110 0.000 0.821 100 A HN 0.281 nan 8.150 nan 0.000 0.443 101 A N 0.143 122.780 122.820 -0.305 0.000 1.883 101 A HA -0.207 4.113 4.320 0.000 0.000 0.217 101 A C 2.250 179.467 177.584 -0.611 0.000 1.186 101 A CA 1.722 53.140 52.037 -1.032 0.000 0.624 101 A CB -0.527 17.989 19.000 -0.808 0.000 0.822 101 A HN 0.549 nan 8.150 nan 0.000 0.444 102 R N -0.605 119.714 120.500 -0.301 0.000 2.083 102 R HA -0.109 4.231 4.340 0.000 0.000 0.237 102 R C 2.505 178.729 176.300 -0.126 0.000 1.137 102 R CA 1.270 57.264 56.100 -0.177 0.000 0.951 102 R CB -0.606 29.636 30.300 -0.097 0.000 0.851 102 R HN 0.518 nan 8.270 nan 0.000 0.434 103 A N 1.230 123.994 122.820 -0.092 0.000 1.958 103 A HA -0.200 4.120 4.320 0.000 0.000 0.221 103 A C 2.109 179.680 177.584 -0.022 0.000 1.178 103 A CA 2.025 54.040 52.037 -0.037 0.000 0.642 103 A CB -0.558 18.437 19.000 -0.007 0.000 0.816 103 A HN 0.440 nan 8.150 nan 0.000 0.453 104 A N -1.922 120.876 122.820 -0.036 0.000 2.379 104 A HA 0.267 4.587 4.320 0.000 0.000 0.236 104 A C 1.013 178.595 177.584 -0.003 0.000 1.272 104 A CA 0.217 52.274 52.037 0.033 0.000 0.886 104 A CB -0.129 18.994 19.000 0.205 0.000 0.962 104 A HN 0.488 nan 8.150 nan 0.000 0.504 105 N N 0.502 119.163 118.700 -0.066 0.000 2.142 105 N HA 0.029 4.769 4.740 0.000 0.000 0.233 105 N C -0.897 174.588 175.510 -0.042 0.000 1.335 105 N CA -0.107 52.907 53.050 -0.060 0.000 0.837 105 N CB 0.505 38.919 38.487 -0.122 0.000 1.238 105 N HN 0.338 nan 8.380 nan 0.000 0.501 106 N N 0.447 119.130 118.700 -0.028 0.000 2.929 106 N HA -0.132 4.608 4.740 0.000 0.000 0.246 106 N C 0.807 176.308 175.510 -0.015 0.000 1.111 106 N CA 0.856 53.900 53.050 -0.009 0.000 0.679 106 N CB -1.517 36.976 38.487 0.010 0.000 1.008 106 N HN 0.493 nan 8.380 nan 0.000 0.559 107 G N -1.354 107.428 108.800 -0.031 0.000 2.189 107 G HA2 -0.246 3.714 3.960 0.000 0.000 0.267 107 G HA3 -0.246 3.714 3.960 0.000 0.000 0.267 107 G C 0.359 175.240 174.900 -0.031 0.000 0.975 107 G CA 1.195 46.279 45.100 -0.027 0.000 0.644 107 G HN 1.291 nan 8.290 nan 0.000 0.537 108 A N -0.419 122.376 122.820 -0.041 0.000 2.388 108 A HA 0.723 5.043 4.320 0.000 0.000 0.257 108 A C -0.013 177.525 177.584 -0.077 0.000 1.095 108 A CA 0.094 52.108 52.037 -0.039 0.000 0.791 108 A CB 1.030 20.004 19.000 -0.044 0.000 1.029 108 A HN 1.362 nan 8.150 nan 0.000 0.489 109 L N 4.770 125.965 121.223 -0.047 0.000 2.337 109 L HA 0.435 4.775 4.340 0.000 0.000 0.269 109 L C -2.191 174.651 176.870 -0.047 0.000 1.018 109 L CA -2.007 52.790 54.840 -0.072 0.000 0.876 109 L CB 1.344 43.386 42.059 -0.028 0.000 1.236 109 L HN 0.466 nan 8.230 nan 0.000 0.436 110 P HA 0.185 nan 4.420 nan 0.000 0.268 110 P C -2.592 174.700 177.300 -0.013 0.000 1.282 110 P CA -0.952 62.042 63.100 -0.176 0.000 0.880 110 P CB -0.085 31.284 31.700 -0.551 0.000 0.971 111 P HA -0.023 nan 4.420 nan 0.000 0.268 111 P C 0.017 177.513 177.300 0.326 0.000 1.208 111 P CA 0.129 63.364 63.100 0.224 0.000 0.777 111 P CB 0.914 32.745 31.700 0.218 0.000 0.875 112 D N 1.644 122.192 120.400 0.247 0.000 2.424 112 D HA 0.004 4.644 4.640 0.000 0.000 0.244 112 D C 0.889 177.325 176.300 0.226 0.000 1.134 112 D CA -0.077 54.077 54.000 0.257 0.000 0.881 112 D CB 0.706 41.640 40.800 0.224 0.000 1.191 112 D HN 0.282 nan 8.370 nan 0.000 0.445 113 L N 2.920 124.260 121.223 0.194 0.000 2.591 113 L HA -0.046 4.294 4.340 0.000 0.000 0.228 113 L C 2.477 179.323 176.870 -0.040 0.000 1.133 113 L CA -0.225 54.658 54.840 0.071 0.000 0.880 113 L CB -0.160 41.920 42.059 0.035 0.000 1.033 113 L HN 0.352 nan 8.230 nan 0.000 0.450 114 S N 0.068 115.745 115.700 -0.038 0.000 2.378 114 S HA -0.239 4.231 4.470 0.000 0.000 0.229 114 S C 1.249 175.563 174.600 -0.477 0.000 1.052 114 S CA 1.889 59.938 58.200 -0.252 0.000 1.084 114 S CB -0.301 62.837 63.200 -0.102 0.000 0.950 114 S HN 0.474 nan 8.310 nan 0.000 0.440 115 Y N -0.452 119.797 120.300 -0.084 0.000 2.636 115 Y HA 0.375 4.925 4.550 0.000 0.000 0.260 115 Y C 1.388 177.242 175.900 -0.078 0.000 1.177 115 Y CA -0.671 57.353 58.100 -0.127 0.000 1.209 115 Y CB 0.059 38.419 38.460 -0.167 0.000 1.166 115 Y HN 0.125 nan 8.280 nan 0.000 0.531 116 I N 0.544 121.142 120.570 0.046 0.000 2.151 116 I HA -0.282 3.888 4.170 0.000 0.000 0.243 116 I C 2.317 178.465 176.117 0.053 0.000 1.080 116 I CA 1.790 63.128 61.300 0.063 0.000 1.339 116 I CB -0.473 37.561 38.000 0.057 0.000 1.039 116 I HN 0.167 nan 8.210 nan 0.000 0.409 117 V N -0.907 119.010 119.914 0.005 0.000 2.688 117 V HA -0.168 3.952 4.120 0.000 0.000 0.256 117 V C 1.726 177.816 176.094 -0.007 0.000 1.084 117 V CA 2.109 64.407 62.300 -0.002 0.000 1.103 117 V CB -1.282 30.496 31.823 -0.076 0.000 0.688 117 V HN 0.469 nan 8.190 nan 0.000 0.480 118 N N 0.324 119.020 118.700 -0.007 0.000 2.236 118 N HA 0.370 5.110 4.740 0.000 0.000 0.196 118 N C 1.429 176.903 175.510 -0.060 0.000 1.114 118 N CA 0.941 53.969 53.050 -0.037 0.000 0.859 118 N CB 1.052 39.523 38.487 -0.026 0.000 0.982 118 N HN 0.617 nan 8.380 nan 0.000 0.493 119 A N 0.101 122.909 122.820 -0.020 0.000 2.220 119 A HA 0.211 4.531 4.320 0.000 0.000 0.211 119 A C 0.751 178.307 177.584 -0.046 0.000 1.176 119 A CA 0.360 52.380 52.037 -0.029 0.000 0.834 119 A CB 0.497 19.515 19.000 0.031 0.000 0.868 119 A HN -0.080 nan 8.150 nan 0.000 0.488 120 R N 0.333 120.812 120.500 -0.035 0.000 2.562 120 R HA 0.364 4.705 4.340 0.000 0.000 0.298 120 R C -1.445 174.779 176.300 -0.127 0.000 0.961 120 R CA -0.655 55.397 56.100 -0.080 0.000 0.881 120 R CB 0.631 30.928 30.300 -0.005 0.000 1.159 120 R HN 0.402 nan 8.270 nan 0.000 0.450 121 H N 0.063 119.017 119.070 -0.194 0.000 3.046 121 H HA 0.203 4.759 4.556 0.000 0.000 0.303 121 H C 1.396 176.654 175.328 -0.117 0.000 1.002 121 H CA 2.203 58.169 56.048 -0.136 0.000 1.460 121 H CB 0.551 30.229 29.762 -0.141 0.000 1.493 121 H HN 0.967 nan 8.280 nan 0.000 0.559 122 G N 1.693 110.551 108.800 0.096 0.000 2.316 122 G HA2 -0.109 3.851 3.960 0.000 0.000 0.203 122 G HA3 -0.109 3.851 3.960 0.000 0.000 0.203 122 G C 0.915 175.936 174.900 0.202 0.000 0.999 122 G CA 0.096 45.306 45.100 0.183 0.000 0.649 122 G HN 1.242 nan 8.290 nan 0.000 0.489 123 G N 1.348 110.235 108.800 0.145 0.000 2.594 123 G HA2 -0.177 3.783 3.960 0.000 0.000 0.297 123 G HA3 -0.177 3.783 3.960 0.000 0.000 0.297 123 G C 1.200 176.172 174.900 0.121 0.000 1.273 123 G CA 1.675 46.829 45.100 0.091 0.000 0.974 123 G HN 1.605 nan 8.290 nan 0.000 0.552 124 E N 0.330 120.491 120.200 -0.065 0.000 2.118 124 E HA -0.171 4.179 4.350 0.000 0.000 0.195 124 E C 1.712 178.444 176.600 0.220 0.000 0.992 124 E CA 1.986 58.291 56.400 -0.158 0.000 0.804 124 E CB -0.507 28.666 29.700 -0.879 0.000 0.741 124 E HN 0.558 nan 8.360 nan 0.000 0.458 125 D N 0.159 120.799 120.400 0.399 0.000 2.182 125 D HA -0.150 4.490 4.640 0.000 0.000 0.201 125 D C 1.681 178.244 176.300 0.438 0.000 0.986 125 D CA 1.024 55.404 54.000 0.633 0.000 0.847 125 D CB -0.329 40.825 40.800 0.590 0.000 0.942 125 D HN 0.338 nan 8.370 nan 0.000 0.467 126 Y N 1.224 121.656 120.300 0.219 0.000 2.138 126 Y HA -0.112 4.438 4.550 0.000 0.000 0.286 126 Y C 2.233 178.203 175.900 0.116 0.000 1.115 126 Y CA 0.881 59.066 58.100 0.141 0.000 1.105 126 Y CB -0.678 37.864 38.460 0.136 0.000 1.004 126 Y HN -0.238 nan 8.280 nan 0.000 0.494 127 V N 0.825 120.656 119.914 -0.138 0.000 2.370 127 V HA -0.340 3.780 4.120 0.000 0.000 0.252 127 V C 2.263 178.284 176.094 -0.122 0.000 1.068 127 V CA 2.328 64.496 62.300 -0.221 0.000 1.061 127 V CB -1.080 30.744 31.823 0.001 0.000 0.656 127 V HN 0.538 nan 8.190 nan 0.000 0.455 128 F N 1.083 120.965 119.950 -0.114 0.000 2.060 128 F HA -0.169 4.358 4.527 0.000 0.000 0.295 128 F C 2.686 178.348 175.800 -0.230 0.000 1.120 128 F CA 2.008 59.926 58.000 -0.136 0.000 1.205 128 F CB -0.523 38.377 39.000 -0.167 0.000 0.986 128 F HN 0.069 nan 8.300 nan 0.000 0.470 129 S N 0.835 116.456 115.700 -0.132 0.000 2.392 129 S HA -0.261 4.209 4.470 0.000 0.000 0.232 129 S C 1.910 176.293 174.600 -0.362 0.000 1.041 129 S CA 1.648 59.611 58.200 -0.395 0.000 1.026 129 S CB -0.834 61.816 63.200 -0.917 0.000 0.845 129 S HN 0.437 nan 8.310 nan 0.000 0.465 130 L N 1.582 122.587 121.223 -0.362 0.000 1.994 130 L HA -0.027 4.313 4.340 0.000 0.000 0.208 130 L C 2.043 178.766 176.870 -0.245 0.000 1.071 130 L CA 1.563 56.239 54.840 -0.275 0.000 0.745 130 L CB -0.486 41.318 42.059 -0.425 0.000 0.892 130 L HN 0.273 nan 8.230 nan 0.000 0.431 131 L N -0.683 120.408 121.223 -0.220 0.000 1.970 131 L HA -0.164 4.176 4.340 0.000 0.000 0.212 131 L C 1.207 178.035 176.870 -0.070 0.000 1.071 131 L CA 1.756 56.536 54.840 -0.100 0.000 0.751 131 L CB -1.305 40.654 42.059 -0.168 0.000 0.889 131 L HN 0.471 nan 8.230 nan 0.000 0.432 132 T N -1.951 112.428 114.554 -0.292 0.000 3.766 132 T HA 0.472 4.822 4.350 0.000 0.000 0.327 132 T C 0.530 175.204 174.700 -0.044 0.000 1.595 132 T CA 0.077 62.050 62.100 -0.212 0.000 1.204 132 T CB 0.401 68.980 68.868 -0.482 0.000 1.245 132 T HN 0.432 nan 8.240 nan 0.000 0.875 133 G N 0.834 109.685 108.800 0.086 0.000 4.211 133 G HA2 0.141 4.101 3.960 0.000 0.000 0.192 133 G HA3 0.141 4.101 3.960 0.000 0.000 0.192 133 G C -0.317 174.679 174.900 0.160 0.000 0.951 133 G CA -0.641 44.564 45.100 0.175 0.000 0.804 133 G HN 0.531 nan 8.290 nan 0.000 0.489 134 Y N 1.133 121.495 120.300 0.103 0.000 2.480 134 Y HA 0.404 4.954 4.550 0.000 0.000 0.338 134 Y C 1.354 177.336 175.900 0.137 0.000 1.220 134 Y CA 0.374 58.546 58.100 0.119 0.000 1.430 134 Y CB 0.722 39.245 38.460 0.103 0.000 1.311 134 Y HN 0.482 nan 8.280 nan 0.000 0.575 135 C N -0.736 118.776 119.300 0.353 0.000 3.272 135 C HA 0.420 4.880 4.460 0.000 0.000 0.363 135 C C -1.357 173.775 174.990 0.237 0.000 1.514 135 C CA -1.366 57.799 59.018 0.246 0.000 1.185 135 C CB 1.198 29.050 27.740 0.188 0.000 1.716 135 C HN 0.707 nan 8.230 nan 0.000 0.440 136 D N 2.859 123.306 120.400 0.078 0.000 2.302 136 D HA 0.422 5.062 4.640 0.000 0.000 0.248 136 D C -2.248 173.851 176.300 -0.335 0.000 1.094 136 D CA -0.144 53.822 54.000 -0.057 0.000 0.897 136 D CB 1.269 42.037 40.800 -0.054 0.000 1.200 136 D HN 0.542 nan 8.370 nan 0.000 0.429 137 P HA 0.149 nan 4.420 nan 0.000 0.271 137 P C -2.279 174.739 177.300 -0.469 0.000 1.216 137 P CA -0.943 61.542 63.100 -1.025 0.000 0.771 137 P CB 0.327 31.609 31.700 -0.696 0.000 0.864 138 P HA 0.112 nan 4.420 nan 0.000 0.274 138 P C -0.282 176.943 177.300 -0.125 0.000 1.260 138 P CA -0.359 62.635 63.100 -0.176 0.000 0.793 138 P CB 0.389 32.021 31.700 -0.113 0.000 1.048 139 A N -0.352 122.423 122.820 -0.075 0.000 2.565 139 A HA 0.361 4.681 4.320 0.000 0.000 0.237 139 A C 1.478 179.039 177.584 -0.039 0.000 1.053 139 A CA 0.917 52.923 52.037 -0.051 0.000 0.755 139 A CB -1.557 17.422 19.000 -0.034 0.000 0.980 139 A HN 0.965 nan 8.150 nan 0.000 0.506 140 G N 0.740 109.522 108.800 -0.031 0.000 2.253 140 G HA2 -0.183 3.777 3.960 0.000 0.000 0.251 140 G HA3 -0.183 3.777 3.960 0.000 0.000 0.251 140 G C 0.215 175.111 174.900 -0.007 0.000 0.998 140 G CA 0.208 45.299 45.100 -0.015 0.000 0.621 140 G HN 1.589 nan 8.290 nan 0.000 0.524 141 V N 2.077 121.977 119.914 -0.023 0.000 2.370 141 V HA 0.601 4.721 4.120 0.000 0.000 0.279 141 V C 0.640 176.734 176.094 0.001 0.000 1.029 141 V CA -0.269 62.033 62.300 0.004 0.000 0.870 141 V CB 1.537 33.360 31.823 0.000 0.000 0.984 141 V HN 1.018 nan 8.190 nan 0.000 0.451 142 V N 3.577 123.514 119.914 0.039 0.000 2.384 142 V HA 0.618 4.738 4.120 0.000 0.000 0.287 142 V C -0.247 175.897 176.094 0.084 0.000 1.020 142 V CA -0.741 61.584 62.300 0.041 0.000 0.850 142 V CB 1.395 33.236 31.823 0.030 0.000 0.987 142 V HN 0.449 nan 8.190 nan 0.000 0.436 143 V N 6.514 126.488 119.914 0.100 0.000 2.408 143 V HA 0.356 4.476 4.120 0.000 0.000 0.267 143 V C 0.988 177.139 176.094 0.094 0.000 1.047 143 V CA -0.486 61.898 62.300 0.140 0.000 0.937 143 V CB 0.797 32.734 31.823 0.190 0.000 0.999 143 V HN 1.150 nan 8.190 nan 0.000 0.472 144 R N 3.869 124.423 120.500 0.090 0.000 2.698 144 R HA 0.106 4.446 4.340 0.000 0.000 0.266 144 R C 0.320 176.659 176.300 0.066 0.000 1.026 144 R CA -0.289 55.852 56.100 0.067 0.000 1.102 144 R CB 0.684 31.023 30.300 0.064 0.000 0.978 144 R HN 0.789 nan 8.270 nan 0.000 0.436 145 E N 1.413 121.640 120.200 0.046 0.000 2.568 145 E HA -0.056 4.294 4.350 0.000 0.000 0.262 145 E C 0.656 177.291 176.600 0.058 0.000 0.961 145 E CA 1.500 57.923 56.400 0.038 0.000 0.945 145 E CB 0.114 29.829 29.700 0.025 0.000 0.924 145 E HN 0.855 nan 8.360 nan 0.000 0.467 146 G N 3.501 112.342 108.800 0.068 0.000 2.284 146 G HA2 -0.264 3.696 3.960 0.000 0.000 0.230 146 G HA3 -0.264 3.696 3.960 0.000 0.000 0.230 146 G C 0.126 175.156 174.900 0.216 0.000 1.021 146 G CA 0.174 45.342 45.100 0.114 0.000 0.619 146 G HN 0.470 nan 8.290 nan 0.000 0.510 147 L N 1.206 122.551 121.223 0.205 0.000 2.360 147 L HA 0.638 4.978 4.340 0.000 0.000 0.271 147 L C 0.435 177.551 176.870 0.410 0.000 1.057 147 L CA -1.056 53.949 54.840 0.275 0.000 0.803 147 L CB 1.240 43.393 42.059 0.157 0.000 1.207 147 L HN 0.248 nan 8.230 nan 0.000 0.445 148 H N 0.416 119.539 119.070 0.088 0.000 2.572 148 H HA 0.211 4.767 4.556 0.000 0.000 0.359 148 H C -1.379 174.080 175.328 0.219 0.000 1.134 148 H CA -0.796 55.348 56.048 0.160 0.000 1.187 148 H CB 2.230 32.089 29.762 0.161 0.000 1.597 148 H HN 0.435 nan 8.280 nan 0.000 0.524 149 Y N 3.015 123.465 120.300 0.250 0.000 2.377 149 Y HA 0.047 4.597 4.550 0.000 0.000 0.330 149 Y C -0.127 175.883 175.900 0.184 0.000 1.108 149 Y CA 0.170 58.376 58.100 0.177 0.000 1.308 149 Y CB 0.381 38.909 38.460 0.113 0.000 1.216 149 Y HN 0.583 nan 8.280 nan 0.000 0.518 150 N N 7.878 126.336 118.700 -0.404 0.000 2.478 150 N HA 0.227 4.967 4.740 0.000 0.000 0.291 150 N C -2.558 172.651 175.510 -0.501 0.000 1.090 150 N CA -1.762 51.064 53.050 -0.373 0.000 0.911 150 N CB 2.606 40.761 38.487 -0.553 0.000 1.546 150 N HN 0.314 nan 8.380 nan 0.000 0.500 151 P HA -0.043 nan 4.420 nan 0.000 0.220 151 P C 0.890 178.044 177.300 -0.243 0.000 1.152 151 P CA 0.907 63.807 63.100 -0.332 0.000 0.812 151 P CB 0.248 31.817 31.700 -0.218 0.000 0.792 152 Y N -0.952 119.349 120.300 0.001 0.000 2.639 152 Y HA 0.055 4.605 4.550 -0.000 0.000 0.297 152 Y C 1.209 177.252 175.900 0.238 0.000 1.151 152 Y CA 0.303 58.469 58.100 0.109 0.000 1.335 152 Y CB -0.966 37.540 38.460 0.077 0.000 0.994 152 Y HN -0.102 nan 8.280 nan 0.000 0.548 153 F N 3.524 123.524 119.950 0.084 0.000 2.420 153 F HA 0.456 4.983 4.527 0.000 0.000 0.342 153 F C -2.357 173.455 175.800 0.020 0.000 1.113 153 F CA -3.656 54.403 58.000 0.099 0.000 1.059 153 F CB 0.948 39.944 39.000 -0.006 0.000 1.128 153 F HN -0.246 nan 8.300 nan 0.000 0.475 154 P HA 0.148 nan 4.420 nan 0.000 0.264 154 P C 0.442 177.565 177.300 -0.295 0.000 1.193 154 P CA 1.236 64.106 63.100 -0.384 0.000 0.763 154 P CB 0.862 32.303 31.700 -0.431 0.000 0.810 155 G N 3.211 111.961 108.800 -0.084 0.000 2.217 155 G HA2 -0.312 3.648 3.960 0.000 0.000 0.246 155 G HA3 -0.312 3.648 3.960 0.000 0.000 0.246 155 G C 0.708 175.657 174.900 0.081 0.000 0.990 155 G CA 0.503 45.620 45.100 0.028 0.000 0.627 155 G HN 0.426 nan 8.290 nan 0.000 0.522 156 Q N -2.098 117.735 119.800 0.056 0.000 2.139 156 Q HA -0.228 4.112 4.340 0.000 0.000 0.176 156 Q C 1.005 176.901 176.000 -0.174 0.000 0.622 156 Q CA 2.729 58.421 55.803 -0.185 0.000 1.479 156 Q CB -2.011 26.494 28.738 -0.388 0.000 1.676 156 Q HN 2.258 nan 8.270 nan 0.000 0.778 157 A N 0.256 123.143 122.820 0.112 0.000 2.273 157 A HA 0.678 4.998 4.320 0.000 0.000 0.320 157 A C -0.373 177.241 177.584 0.050 0.000 1.358 157 A CA -0.480 51.621 52.037 0.106 0.000 0.910 157 A CB 0.469 19.560 19.000 0.153 0.000 1.159 157 A HN 0.339 nan 8.150 nan 0.000 0.526 158 I N 1.947 122.390 120.570 -0.211 0.000 2.676 158 I HA 0.596 4.766 4.170 0.000 0.000 0.309 158 I C 1.135 177.104 176.117 -0.248 0.000 0.990 158 I CA -0.500 60.421 61.300 -0.632 0.000 1.168 158 I CB 2.085 39.542 38.000 -0.905 0.000 1.343 158 I HN 0.567 nan 8.210 nan 0.000 0.482 159 G N 5.774 114.423 108.800 -0.253 0.000 3.284 159 G HA2 0.152 4.112 3.960 0.000 0.000 0.236 159 G HA3 0.152 4.112 3.960 0.000 0.000 0.236 159 G C 0.171 174.931 174.900 -0.234 0.000 1.158 159 G CA -0.269 44.742 45.100 -0.149 0.000 0.774 159 G HN 0.500 nan 8.290 nan 0.000 0.545 160 M N 1.825 121.267 119.600 -0.264 0.000 2.205 160 M HA 0.721 5.201 4.480 0.000 0.000 0.344 160 M C -0.143 175.903 176.300 -0.425 0.000 1.085 160 M CA -0.684 54.484 55.300 -0.221 0.000 1.001 160 M CB 1.660 34.249 32.600 -0.019 0.000 1.626 160 M HN 0.013 nan 8.290 nan 0.000 0.442 161 A N 6.265 128.773 122.820 -0.519 0.000 2.354 161 A HA 0.565 4.885 4.320 0.000 0.000 0.269 161 A C -2.479 174.874 177.584 -0.385 0.000 1.109 161 A CA -1.459 50.282 52.037 -0.494 0.000 0.800 161 A CB -0.543 18.404 19.000 -0.089 0.000 1.045 161 A HN 0.638 nan 8.150 nan 0.000 0.489 162 P HA -0.041 nan 4.420 nan 0.000 0.247 162 P C -1.695 175.506 177.300 -0.164 0.000 1.141 162 P CA -0.321 62.417 63.100 -0.603 0.000 0.858 162 P CB 0.057 31.438 31.700 -0.532 0.000 0.804 163 P HA -0.075 nan 4.420 nan 0.000 0.223 163 P C 0.405 177.624 177.300 -0.136 0.000 1.151 163 P CA 1.218 64.282 63.100 -0.059 0.000 0.787 163 P CB 0.163 31.858 31.700 -0.010 0.000 0.788 164 I N -2.523 117.974 120.570 -0.121 0.000 2.689 164 I HA 0.651 4.821 4.170 0.000 0.000 0.299 164 I C -1.201 174.843 176.117 -0.122 0.000 1.059 164 I CA -1.775 59.386 61.300 -0.231 0.000 1.055 164 I CB 2.185 40.092 38.000 -0.155 0.000 1.243 164 I HN -0.184 nan 8.210 nan 0.000 0.425 165 Y N 1.267 121.536 120.300 -0.052 0.000 2.521 165 Y HA 0.466 5.016 4.550 0.000 0.000 0.332 165 Y C -0.697 175.172 175.900 -0.051 0.000 1.121 165 Y CA -1.397 56.676 58.100 -0.045 0.000 1.037 165 Y CB 0.444 38.876 38.460 -0.046 0.000 1.330 165 Y HN 0.579 nan 8.280 nan 0.000 0.452 166 N N 3.291 122.085 118.700 0.157 0.000 2.098 166 N HA -0.168 4.572 4.740 0.000 0.000 0.268 166 N C 0.161 175.726 175.510 0.093 0.000 1.238 166 N CA 1.926 55.024 53.050 0.080 0.000 0.822 166 N CB 0.203 38.733 38.487 0.071 0.000 1.063 166 N HN 1.047 nan 8.380 nan 0.000 0.471 167 E N -0.597 119.594 120.200 -0.014 0.000 3.146 167 E HA -0.287 4.063 4.350 0.000 0.000 0.277 167 E C 0.959 177.535 176.600 -0.039 0.000 1.003 167 E CA 0.426 56.805 56.400 -0.035 0.000 0.861 167 E CB -1.150 28.558 29.700 0.013 0.000 1.436 167 E HN 0.668 nan 8.360 nan 0.000 0.455 168 I N 0.610 121.105 120.570 -0.125 0.000 2.761 168 I HA -0.153 4.017 4.170 0.000 0.000 0.266 168 I C 0.967 176.957 176.117 -0.212 0.000 1.239 168 I CA 1.342 62.462 61.300 -0.301 0.000 1.451 168 I CB 0.097 37.569 38.000 -0.880 0.000 1.096 168 I HN 0.282 nan 8.210 nan 0.000 0.465 169 L N -2.301 118.796 121.223 -0.209 0.000 2.933 169 L HA 0.570 4.910 4.340 0.000 0.000 0.271 169 L C -1.778 174.953 176.870 -0.232 0.000 1.071 169 L CA -1.002 53.719 54.840 -0.198 0.000 0.938 169 L CB 1.630 43.551 42.059 -0.230 0.000 1.534 169 L HN -0.221 nan 8.230 nan 0.000 0.396 170 E N 0.387 120.472 120.200 -0.191 0.000 2.246 170 E HA 0.395 4.745 4.350 0.000 0.000 0.266 170 E C -1.933 174.615 176.600 -0.088 0.000 0.880 170 E CA -0.524 55.776 56.400 -0.168 0.000 0.762 170 E CB 2.299 31.956 29.700 -0.073 0.000 1.180 170 E HN 0.489 nan 8.360 nan 0.000 0.416 171 Y N 2.257 122.543 120.300 -0.023 0.000 2.480 171 Y HA -0.038 4.512 4.550 0.000 0.000 0.341 171 Y C 1.240 177.131 175.900 -0.014 0.000 1.031 171 Y CA -0.642 57.446 58.100 -0.020 0.000 1.295 171 Y CB 0.474 38.926 38.460 -0.013 0.000 1.162 171 Y HN 0.662 nan 8.280 nan 0.000 0.523 172 D N -0.210 120.282 120.400 0.153 0.000 2.384 172 D HA -0.226 4.414 4.640 0.000 0.000 0.222 172 D C 1.083 177.421 176.300 0.062 0.000 0.976 172 D CA 1.077 55.125 54.000 0.079 0.000 0.915 172 D CB -0.106 40.728 40.800 0.056 0.000 0.896 172 D HN 0.646 nan 8.370 nan 0.000 0.523 173 D N -0.185 120.258 120.400 0.071 0.000 2.348 173 D HA 0.044 4.684 4.640 0.000 0.000 0.211 173 D C 1.713 178.040 176.300 0.045 0.000 0.998 173 D CA 0.800 54.816 54.000 0.026 0.000 0.873 173 D CB -0.261 40.520 40.800 -0.030 0.000 0.925 173 D HN 0.336 nan 8.370 nan 0.000 0.524 174 G N -0.021 108.832 108.800 0.089 0.000 2.141 174 G HA2 -0.238 3.722 3.960 0.000 0.000 0.231 174 G HA3 -0.238 3.722 3.960 0.000 0.000 0.231 174 G C 0.288 175.251 174.900 0.105 0.000 0.984 174 G CA 0.278 45.427 45.100 0.081 0.000 0.660 174 G HN 0.433 nan 8.290 nan 0.000 0.525 175 T N 2.606 117.262 114.554 0.170 0.000 2.870 175 T HA 0.434 4.784 4.350 0.000 0.000 0.300 175 T C -2.017 172.819 174.700 0.227 0.000 0.989 175 T CA -0.278 61.939 62.100 0.194 0.000 1.139 175 T CB 1.249 70.236 68.868 0.198 0.000 0.920 175 T HN 0.048 nan 8.240 nan 0.000 0.537 176 P HA 0.148 nan 4.420 nan 0.000 0.259 176 P C -0.426 176.924 177.300 0.084 0.000 1.211 176 P CA -0.114 63.038 63.100 0.086 0.000 0.810 176 P CB 0.125 31.864 31.700 0.064 0.000 0.815 177 A N 3.531 126.338 122.820 -0.022 0.000 3.004 177 A HA 0.162 4.482 4.320 0.000 0.000 0.252 177 A C 1.000 178.540 177.584 -0.074 0.000 1.802 177 A CA -0.044 51.895 52.037 -0.164 0.000 1.424 177 A CB -1.296 17.475 19.000 -0.381 0.000 1.005 177 A HN 0.518 nan 8.150 nan 0.000 0.631 178 T N -2.354 112.205 114.554 0.009 0.000 2.766 178 T HA 0.273 4.623 4.350 0.000 0.000 0.295 178 T C 1.290 176.001 174.700 0.019 0.000 1.024 178 T CA -0.087 62.027 62.100 0.025 0.000 1.018 178 T CB 0.598 69.497 68.868 0.052 0.000 1.002 178 T HN 0.413 nan 8.240 nan 0.000 0.532 179 M N 1.209 120.823 119.600 0.024 0.000 2.059 179 M HA -0.147 4.333 4.480 0.000 0.000 0.259 179 M C 2.488 178.803 176.300 0.024 0.000 1.072 179 M CA 2.508 57.812 55.300 0.007 0.000 1.117 179 M CB -0.631 31.977 32.600 0.013 0.000 1.320 179 M HN 0.923 nan 8.290 nan 0.000 0.408 180 S N -0.310 115.422 115.700 0.053 0.000 2.399 180 S HA -0.249 4.221 4.470 0.000 0.000 0.231 180 S C 1.711 176.442 174.600 0.218 0.000 1.022 180 S CA 1.541 59.814 58.200 0.121 0.000 0.983 180 S CB -0.662 62.650 63.200 0.187 0.000 0.803 180 S HN 0.641 nan 8.310 nan 0.000 0.480 181 Q N 1.370 121.270 119.800 0.166 0.000 2.170 181 Q HA 0.064 4.404 4.340 0.000 0.000 0.203 181 Q C 1.770 177.926 176.000 0.260 0.000 0.976 181 Q CA 1.630 57.552 55.803 0.198 0.000 0.858 181 Q CB -0.570 28.281 28.738 0.189 0.000 0.907 181 Q HN 0.743 nan 8.270 nan 0.000 0.433 182 I N -0.308 120.382 120.570 0.200 0.000 2.141 182 I HA -0.186 3.984 4.170 0.000 0.000 0.236 182 I C 2.172 178.413 176.117 0.207 0.000 1.071 182 I CA 0.850 62.271 61.300 0.202 0.000 1.345 182 I CB -0.567 37.449 38.000 0.026 0.000 1.066 182 I HN 0.312 nan 8.210 nan 0.000 0.406 183 A N 0.755 123.666 122.820 0.150 0.000 1.958 183 A HA -0.297 4.023 4.320 0.000 0.000 0.221 183 A C 2.379 180.261 177.584 0.497 0.000 1.178 183 A CA 1.986 54.125 52.037 0.171 0.000 0.642 183 A CB -0.615 18.259 19.000 -0.211 0.000 0.816 183 A HN 0.327 nan 8.150 nan 0.000 0.453 184 K N -0.225 120.533 120.400 0.598 0.000 1.985 184 K HA -0.201 4.119 4.320 0.000 0.000 0.210 184 K C 1.449 178.269 176.600 0.367 0.000 1.047 184 K CA 1.959 58.504 56.287 0.431 0.000 0.932 184 K CB -0.563 32.045 32.500 0.180 0.000 0.716 184 K HN 0.405 nan 8.250 nan 0.000 0.439 185 D N 0.823 121.386 120.400 0.271 0.000 2.123 185 D HA -0.161 4.479 4.640 0.000 0.000 0.196 185 D C 1.908 178.346 176.300 0.230 0.000 0.992 185 D CA 0.984 55.105 54.000 0.201 0.000 0.833 185 D CB -0.372 40.496 40.800 0.113 0.000 0.954 185 D HN 0.084 nan 8.370 nan 0.000 0.455 186 V N 0.300 120.361 119.914 0.244 0.000 2.427 186 V HA -0.232 3.888 4.120 0.000 0.000 0.248 186 V C 2.414 178.677 176.094 0.282 0.000 1.051 186 V CA 1.476 63.934 62.300 0.263 0.000 1.048 186 V CB -0.316 31.629 31.823 0.203 0.000 0.666 186 V HN 0.274 nan 8.190 nan 0.000 0.456 187 C N -0.383 119.066 119.300 0.249 0.000 2.429 187 C HA -0.144 4.316 4.460 0.000 0.000 0.277 187 C C 2.808 177.804 174.990 0.011 0.000 1.262 187 C CA 1.794 60.886 59.018 0.124 0.000 1.733 187 C CB -1.385 26.466 27.740 0.185 0.000 2.010 187 C HN 0.654 nan 8.230 nan 0.000 0.483 188 T N 0.732 115.365 114.554 0.132 0.000 2.759 188 T HA -0.188 4.162 4.350 0.000 0.000 0.269 188 T C 1.437 176.158 174.700 0.036 0.000 1.042 188 T CA 1.715 63.852 62.100 0.062 0.000 1.140 188 T CB -0.391 68.591 68.868 0.190 0.000 0.864 188 T HN 0.573 nan 8.240 nan 0.000 0.455 189 F N 1.755 121.711 119.950 0.009 0.000 2.084 189 F HA 0.040 4.567 4.527 0.000 0.000 0.296 189 F C 1.911 177.760 175.800 0.081 0.000 1.111 189 F CA 0.992 59.027 58.000 0.059 0.000 1.224 189 F CB -0.603 38.458 39.000 0.101 0.000 0.991 189 F HN 0.034 nan 8.300 nan 0.000 0.471 190 L N 0.135 121.315 121.223 -0.071 0.000 2.129 190 L HA -0.257 4.083 4.340 0.000 0.000 0.212 190 L C 2.604 179.316 176.870 -0.263 0.000 1.087 190 L CA 1.565 56.277 54.840 -0.214 0.000 0.757 190 L CB -0.780 41.239 42.059 -0.068 0.000 0.896 190 L HN 0.178 nan 8.230 nan 0.000 0.434 191 R N 0.027 120.378 120.500 -0.249 0.000 2.061 191 R HA -0.235 4.105 4.340 0.000 0.000 0.230 191 R C 2.075 178.215 176.300 -0.265 0.000 1.140 191 R CA 1.893 57.815 56.100 -0.297 0.000 0.940 191 R CB -1.266 28.739 30.300 -0.491 0.000 0.839 191 R HN 0.369 nan 8.270 nan 0.000 0.429 192 W N 1.158 122.199 121.300 -0.431 0.000 2.301 192 W HA -0.257 4.403 4.660 -0.000 0.000 0.325 192 W C 2.086 178.372 176.519 -0.389 0.000 1.250 192 W CA 3.136 60.258 57.345 -0.372 0.000 1.261 192 W CB -0.938 28.319 29.460 -0.339 0.000 1.157 192 W HN 0.282 nan 8.180 nan 0.000 0.473 193 A N 0.528 123.080 122.820 -0.446 0.000 1.997 193 A HA -0.175 4.145 4.320 0.000 0.000 0.221 193 A C 2.065 179.221 177.584 -0.715 0.000 1.172 193 A CA 3.021 54.621 52.037 -0.728 0.000 0.645 193 A CB -1.546 17.055 19.000 -0.665 0.000 0.813 193 A HN 0.573 nan 8.150 nan 0.000 0.454 194 A N -0.232 122.269 122.820 -0.531 0.000 1.935 194 A HA 0.095 4.415 4.320 0.000 0.000 0.214 194 A C 1.056 178.449 177.584 -0.320 0.000 1.178 194 A CA 1.131 52.907 52.037 -0.435 0.000 0.640 194 A CB -0.135 18.738 19.000 -0.212 0.000 0.825 194 A HN 0.708 nan 8.150 nan 0.000 0.447 195 E N -1.279 118.721 120.200 -0.334 0.000 3.386 195 E HA 0.314 4.664 4.350 0.000 0.000 0.236 195 E C -2.518 173.897 176.600 -0.308 0.000 1.227 195 E CA -1.801 54.456 56.400 -0.238 0.000 0.970 195 E CB 0.934 30.582 29.700 -0.087 0.000 1.343 195 E HN 0.072 nan 8.360 nan 0.000 0.397 196 P HA -0.307 nan 4.420 nan 0.000 0.218 196 P C 1.365 178.561 177.300 -0.172 0.000 1.150 196 P CA 1.496 64.206 63.100 -0.650 0.000 0.841 196 P CB 0.162 31.461 31.700 -0.669 0.000 0.784 197 E N -1.016 119.115 120.200 -0.115 0.000 2.347 197 E HA -0.258 4.092 4.350 0.000 0.000 0.196 197 E C 1.761 178.386 176.600 0.040 0.000 1.008 197 E CA 0.816 57.203 56.400 -0.023 0.000 0.852 197 E CB -1.403 28.270 29.700 -0.044 0.000 0.783 197 E HN 0.402 nan 8.360 nan 0.000 0.505 198 H N 2.241 121.284 119.070 -0.046 0.000 2.237 198 H HA -0.263 4.293 4.556 0.000 0.000 0.266 198 H C 0.961 176.313 175.328 0.041 0.000 1.136 198 H CA 2.960 59.005 56.048 -0.004 0.000 1.236 198 H CB -0.269 29.494 29.762 0.001 0.000 1.480 198 H HN 0.204 nan 8.280 nan 0.000 0.570 199 D N 0.121 120.695 120.400 0.290 0.000 2.088 199 D HA -0.172 4.468 4.640 0.000 0.000 0.191 199 D C 2.505 178.846 176.300 0.068 0.000 0.992 199 D CA 1.642 55.772 54.000 0.216 0.000 0.831 199 D CB -0.690 40.283 40.800 0.288 0.000 0.973 199 D HN 0.557 nan 8.370 nan 0.000 0.447 200 Q N 0.221 120.062 119.800 0.069 0.000 2.152 200 Q HA -0.222 4.118 4.340 0.000 0.000 0.206 200 Q C 2.173 178.168 176.000 -0.007 0.000 0.985 200 Q CA 1.195 57.016 55.803 0.030 0.000 0.863 200 Q CB 0.054 28.811 28.738 0.032 0.000 0.904 200 Q HN 0.077 nan 8.270 nan 0.000 0.422 201 R N 0.636 121.116 120.500 -0.032 0.000 2.120 201 R HA -0.117 4.223 4.340 0.000 0.000 0.234 201 R C 1.597 177.848 176.300 -0.080 0.000 1.123 201 R CA 1.511 57.574 56.100 -0.062 0.000 0.975 201 R CB 0.058 30.307 30.300 -0.085 0.000 0.866 201 R HN 0.262 nan 8.270 nan 0.000 0.446 202 K N -0.280 120.055 120.400 -0.108 0.000 2.186 202 K HA -0.044 4.276 4.320 0.000 0.000 0.202 202 K C 2.177 178.752 176.600 -0.041 0.000 1.052 202 K CA 0.509 56.739 56.287 -0.095 0.000 0.965 202 K CB -0.076 32.342 32.500 -0.137 0.000 0.746 202 K HN 0.099 nan 8.250 nan 0.000 0.457 203 R N 1.128 121.615 120.500 -0.022 0.000 2.092 203 R HA -0.033 4.307 4.340 0.000 0.000 0.231 203 R C 2.100 178.394 176.300 -0.010 0.000 1.119 203 R CA 1.138 57.234 56.100 -0.006 0.000 0.970 203 R CB -0.015 30.288 30.300 0.005 0.000 0.864 203 R HN 0.136 nan 8.270 nan 0.000 0.440 204 M N -0.384 119.207 119.600 -0.016 0.000 2.099 204 M HA -0.045 4.435 4.480 0.000 0.000 0.262 204 M C 2.320 178.609 176.300 -0.018 0.000 1.067 204 M CA 1.764 57.054 55.300 -0.015 0.000 1.124 204 M CB -0.470 32.118 32.600 -0.018 0.000 1.353 204 M HN 0.414 nan 8.290 nan 0.000 0.410 205 G N 0.724 109.507 108.800 -0.027 0.000 2.503 205 G HA2 -0.271 3.689 3.960 0.000 0.000 0.221 205 G HA3 -0.271 3.689 3.960 0.000 0.000 0.221 205 G C 1.381 176.270 174.900 -0.017 0.000 1.131 205 G CA 1.110 46.194 45.100 -0.026 0.000 0.756 205 G HN 0.342 nan 8.290 nan 0.000 0.572 206 L N 0.563 121.777 121.223 -0.015 0.000 1.961 206 L HA 0.068 4.408 4.340 0.000 0.000 0.210 206 L C 2.780 179.646 176.870 -0.007 0.000 1.072 206 L CA 2.273 57.108 54.840 -0.009 0.000 0.749 206 L CB -0.714 41.342 42.059 -0.006 0.000 0.889 206 L HN 0.148 nan 8.230 nan 0.000 0.432 207 K N -0.853 119.544 120.400 -0.006 0.000 2.127 207 K HA -0.263 4.057 4.320 0.000 0.000 0.208 207 K C 2.120 178.717 176.600 -0.005 0.000 1.047 207 K CA 1.950 58.235 56.287 -0.004 0.000 0.927 207 K CB -0.452 32.046 32.500 -0.003 0.000 0.716 207 K HN 0.439 nan 8.250 nan 0.000 0.450 208 M N 1.189 120.785 119.600 -0.007 0.000 2.086 208 M HA -0.165 4.315 4.480 0.000 0.000 0.261 208 M C 1.873 178.170 176.300 -0.006 0.000 1.067 208 M CA 1.667 56.963 55.300 -0.007 0.000 1.116 208 M CB -0.366 32.227 32.600 -0.011 0.000 1.348 208 M HN 0.172 nan 8.290 nan 0.000 0.407 209 L N 0.045 121.264 121.223 -0.007 0.000 2.027 209 L HA -0.242 4.098 4.340 0.000 0.000 0.206 209 L C 2.547 179.415 176.870 -0.004 0.000 1.074 209 L CA 1.015 55.851 54.840 -0.007 0.000 0.745 209 L CB -0.770 41.285 42.059 -0.008 0.000 0.898 209 L HN 0.332 nan 8.230 nan 0.000 0.433 210 L N -0.615 120.606 121.223 -0.003 0.000 1.989 210 L HA -0.285 4.055 4.340 0.000 0.000 0.211 210 L C 2.620 179.490 176.870 0.000 0.000 1.071 210 L CA 1.222 56.061 54.840 -0.002 0.000 0.749 210 L CB -0.537 41.521 42.059 -0.002 0.000 0.890 210 L HN 0.235 nan 8.230 nan 0.000 0.431 211 I N -0.516 120.055 120.570 0.001 0.000 2.142 211 I HA -0.306 3.864 4.170 0.000 0.000 0.240 211 I C 2.848 178.969 176.117 0.006 0.000 1.078 211 I CA 1.539 62.841 61.300 0.004 0.000 1.343 211 I CB -1.139 36.863 38.000 0.003 0.000 1.046 211 I HN 0.259 nan 8.210 nan 0.000 0.405 212 S N 0.454 116.156 115.700 0.004 0.000 2.372 212 S HA -0.257 4.213 4.470 0.000 0.000 0.227 212 S C 2.217 176.821 174.600 0.006 0.000 1.044 212 S CA 1.941 60.144 58.200 0.005 0.000 1.050 212 S CB -0.272 62.927 63.200 -0.001 0.000 0.901 212 S HN 0.514 nan 8.310 nan 0.000 0.447 213 A N 1.575 124.397 122.820 0.002 0.000 1.851 213 A HA -0.077 4.243 4.320 0.000 0.000 0.216 213 A C 2.198 179.788 177.584 0.010 0.000 1.195 213 A CA 1.902 53.941 52.037 0.002 0.000 0.622 213 A CB -1.203 17.795 19.000 -0.002 0.000 0.831 213 A HN 0.618 nan 8.150 nan 0.000 0.444 214 L N -0.877 120.352 121.223 0.010 0.000 1.990 214 L HA -0.187 4.153 4.340 0.000 0.000 0.213 214 L C 2.229 179.115 176.870 0.026 0.000 1.072 214 L CA 2.354 57.202 54.840 0.014 0.000 0.755 214 L CB -0.686 41.379 42.059 0.009 0.000 0.889 214 L HN 0.316 nan 8.230 nan 0.000 0.432 215 L N -0.633 120.606 121.223 0.026 0.000 2.027 215 L HA -0.153 4.187 4.340 0.000 0.000 0.206 215 L C 2.462 179.365 176.870 0.055 0.000 1.074 215 L CA 2.459 57.322 54.840 0.038 0.000 0.745 215 L CB -1.406 40.670 42.059 0.029 0.000 0.898 215 L HN 0.417 nan 8.230 nan 0.000 0.433 216 T N -0.710 113.872 114.554 0.047 0.000 2.720 216 T HA -0.164 4.186 4.350 0.000 0.000 0.268 216 T C 1.997 176.758 174.700 0.102 0.000 1.037 216 T CA 1.580 63.716 62.100 0.061 0.000 1.144 216 T CB -0.242 68.642 68.868 0.028 0.000 0.864 216 T HN 0.403 nan 8.240 nan 0.000 0.444 217 S N 1.647 117.398 115.700 0.084 0.000 2.354 217 S HA -0.055 4.415 4.470 0.000 0.000 0.219 217 S C 2.065 176.771 174.600 0.175 0.000 1.035 217 S CA 1.146 59.417 58.200 0.120 0.000 1.037 217 S CB -0.730 62.511 63.200 0.067 0.000 0.956 217 S HN 0.367 nan 8.310 nan 0.000 0.428 218 L N 1.376 122.672 121.223 0.122 0.000 1.978 218 L HA -0.203 4.137 4.340 0.000 0.000 0.218 218 L C 2.437 179.420 176.870 0.187 0.000 1.075 218 L CA 1.423 56.346 54.840 0.139 0.000 0.767 218 L CB -0.934 41.177 42.059 0.086 0.000 0.890 218 L HN 0.287 nan 8.230 nan 0.000 0.434 219 L N -1.597 119.714 121.223 0.147 0.000 2.127 219 L HA -0.286 4.054 4.340 0.000 0.000 0.211 219 L C 2.614 179.578 176.870 0.156 0.000 1.089 219 L CA 1.514 56.434 54.840 0.133 0.000 0.757 219 L CB -0.679 41.444 42.059 0.108 0.000 0.899 219 L HN 0.287 nan 8.230 nan 0.000 0.434 220 Y N -0.506 119.844 120.300 0.084 0.000 2.181 220 Y HA -0.372 4.178 4.550 -0.000 0.000 0.288 220 Y C 2.771 178.736 175.900 0.109 0.000 1.146 220 Y CA 1.746 59.889 58.100 0.072 0.000 1.164 220 Y CB -0.274 38.223 38.460 0.063 0.000 0.982 220 Y HN 0.102 nan 8.280 nan 0.000 0.515 221 Y N 0.652 120.943 120.300 -0.015 0.000 2.097 221 Y HA -0.367 4.183 4.550 -0.000 0.000 0.282 221 Y C 2.254 178.129 175.900 -0.041 0.000 1.152 221 Y CA 2.207 60.273 58.100 -0.058 0.000 1.136 221 Y CB -0.671 37.798 38.460 0.014 0.000 0.975 221 Y HN 0.165 nan 8.280 nan 0.000 0.498 222 M N 0.065 119.627 119.600 -0.064 0.000 2.108 222 M HA -0.242 4.238 4.480 0.000 0.000 0.261 222 M C 2.341 178.604 176.300 -0.062 0.000 1.066 222 M CA 1.944 57.185 55.300 -0.098 0.000 1.107 222 M CB -0.455 32.166 32.600 0.035 0.000 1.356 222 M HN 0.109 nan 8.290 nan 0.000 0.406 223 K N 0.766 121.134 120.400 -0.054 0.000 2.026 223 K HA -0.139 4.181 4.320 0.000 0.000 0.208 223 K C 1.996 178.591 176.600 -0.009 0.000 1.048 223 K CA 1.512 57.805 56.287 0.011 0.000 0.929 223 K CB -0.186 32.283 32.500 -0.052 0.000 0.713 223 K HN 0.231 nan 8.250 nan 0.000 0.439 224 R N -0.116 120.230 120.500 -0.256 0.000 2.096 224 R HA -0.152 4.188 4.340 0.000 0.000 0.235 224 R C 2.358 178.572 176.300 -0.143 0.000 1.127 224 R CA 1.639 57.590 56.100 -0.248 0.000 0.968 224 R CB -1.097 28.950 30.300 -0.422 0.000 0.861 224 R HN 0.516 nan 8.270 nan 0.000 0.440 225 H N 1.356 120.210 119.070 -0.360 0.000 2.319 225 H HA -0.056 4.500 4.556 0.000 0.000 0.299 225 H C 1.789 177.016 175.328 -0.170 0.000 1.092 225 H CA 1.773 57.607 56.048 -0.356 0.000 1.302 225 H CB 0.277 29.692 29.762 -0.579 0.000 1.373 225 H HN -0.124 nan 8.280 nan 0.000 0.497 226 K N -0.124 120.198 120.400 -0.130 0.000 2.007 226 K HA -0.129 4.191 4.320 0.000 0.000 0.206 226 K C 2.153 178.638 176.600 -0.191 0.000 1.047 226 K CA 1.265 57.447 56.287 -0.175 0.000 0.937 226 K CB -0.897 31.560 32.500 -0.073 0.000 0.718 226 K HN 0.428 nan 8.250 nan 0.000 0.438 227 W N 2.355 123.559 121.300 -0.159 0.000 2.421 227 W HA -0.161 4.499 4.660 -0.000 0.000 0.270 227 W C 2.396 178.835 176.519 -0.133 0.000 1.233 227 W CA 1.628 58.898 57.345 -0.125 0.000 1.226 227 W CB -0.710 28.687 29.460 -0.105 0.000 1.121 227 W HN 0.212 nan 8.180 nan 0.000 0.579 228 S N -0.275 115.423 115.700 -0.003 0.000 2.400 228 S HA -0.279 4.191 4.470 0.000 0.000 0.234 228 S C 1.773 176.335 174.600 -0.064 0.000 1.049 228 S CA 1.806 59.975 58.200 -0.052 0.000 1.039 228 S CB -1.202 61.914 63.200 -0.140 0.000 0.856 228 S HN 0.114 nan 8.310 nan 0.000 0.465 229 V N 1.561 121.402 119.914 -0.121 0.000 2.469 229 V HA -0.106 4.014 4.120 0.000 0.000 0.251 229 V C 2.425 178.470 176.094 -0.080 0.000 1.064 229 V CA 1.921 64.150 62.300 -0.118 0.000 1.066 229 V CB -0.722 31.001 31.823 -0.167 0.000 0.667 229 V HN 0.511 nan 8.190 nan 0.000 0.461 230 L N -1.516 119.671 121.223 -0.060 0.000 2.298 230 L HA 0.063 4.403 4.340 0.000 0.000 0.209 230 L C 2.561 179.464 176.870 0.055 0.000 1.084 230 L CA 0.565 55.399 54.840 -0.010 0.000 0.816 230 L CB -0.438 41.619 42.059 -0.002 0.000 0.967 230 L HN 0.121 nan 8.230 nan 0.000 0.460 231 K N 0.481 120.933 120.400 0.085 0.000 2.026 231 K HA -0.124 4.196 4.320 0.000 0.000 0.208 231 K C 2.385 179.007 176.600 0.036 0.000 1.048 231 K CA 1.873 58.206 56.287 0.076 0.000 0.929 231 K CB -0.446 32.102 32.500 0.079 0.000 0.713 231 K HN 0.371 nan 8.250 nan 0.000 0.439 232 S N 0.833 116.542 115.700 0.016 0.000 2.368 232 S HA -0.127 4.343 4.470 0.000 0.000 0.224 232 S C 1.165 175.768 174.600 0.004 0.000 1.029 232 S CA 0.005 58.209 58.200 0.006 0.000 0.988 232 S CB -0.345 62.851 63.200 -0.007 0.000 0.838 232 S HN 0.245 nan 8.310 nan 0.000 0.462 233 R N 2.454 122.952 120.500 -0.002 0.000 2.531 233 R HA -0.113 4.227 4.340 0.000 0.000 0.269 233 R C -0.836 175.467 176.300 0.004 0.000 0.898 233 R CA 0.988 57.085 56.100 -0.005 0.000 1.111 233 R CB 0.110 30.404 30.300 -0.009 0.000 0.865 233 R HN 0.493 nan 8.270 nan 0.000 0.427 234 K N 5.505 125.906 120.400 0.002 0.000 2.328 234 K HA 0.483 4.803 4.320 0.000 0.000 0.246 234 K C -0.545 176.061 176.600 0.010 0.000 0.955 234 K CA -0.878 55.414 56.287 0.008 0.000 0.817 234 K CB 2.093 34.598 32.500 0.008 0.000 1.208 234 K HN 0.596 nan 8.250 nan 0.000 0.432 235 M N -0.670 118.940 119.600 0.017 0.000 2.470 235 M HA 0.769 5.249 4.480 0.000 0.000 0.285 235 M C -1.849 174.475 176.300 0.039 0.000 1.213 235 M CA -0.876 54.439 55.300 0.025 0.000 0.901 235 M CB 2.447 35.061 32.600 0.022 0.000 1.718 235 M HN 0.629 nan 8.290 nan 0.000 0.469 236 A N 1.902 124.754 122.820 0.052 0.000 2.435 236 A HA 0.752 5.072 4.320 0.000 0.000 0.304 236 A C -2.250 175.414 177.584 0.133 0.000 1.064 236 A CA -0.549 51.532 52.037 0.075 0.000 0.727 236 A CB 1.542 20.568 19.000 0.042 0.000 1.284 236 A HN 0.870 nan 8.150 nan 0.000 0.415 237 Y N 1.881 122.180 120.300 -0.002 0.000 2.367 237 Y HA 0.542 5.092 4.550 0.000 0.000 0.342 237 Y C 0.249 176.148 175.900 -0.002 0.000 0.979 237 Y CA -0.825 57.274 58.100 -0.002 0.000 1.161 237 Y CB 0.827 39.286 38.460 -0.001 0.000 1.155 237 Y HN 0.606 nan 8.280 nan 0.000 0.503 238 R N 7.853 128.215 120.500 -0.229 0.000 2.868 238 R HA 0.259 4.599 4.340 0.000 0.000 0.289 238 R C -2.388 173.683 176.300 -0.381 0.000 1.443 238 R CA -1.628 54.291 56.100 -0.301 0.000 1.651 238 R CB 0.311 30.541 30.300 -0.117 0.000 1.242 238 R HN 0.599 nan 8.270 nan 0.000 0.621 239 P HA 0.057 nan 4.420 nan 0.000 0.270 239 P C -2.294 174.885 177.300 -0.200 0.000 1.221 239 P CA -0.741 62.120 63.100 -0.400 0.000 0.788 239 P CB 0.563 31.998 31.700 -0.441 0.000 0.904 240 P HA 0.132 nan 4.420 nan 0.000 0.256 240 P C -0.678 176.586 177.300 -0.061 0.000 1.384 240 P CA -0.305 62.752 63.100 -0.071 0.000 0.879 240 P CB 0.199 31.874 31.700 -0.041 0.000 1.403 241 K N 0.000 120.355 120.400 -0.076 0.000 2.780 241 K HA 0.000 4.320 4.320 0.000 0.000 0.191 241 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 241 K CB 0.000 32.462 32.500 -0.063 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543