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 1jgw_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VPGGTLVGGN LFDFWVGPFY VGFFGVATFF FAALGIILIA DATA SEQUENCE WSAVLQGTWN PQLISVYPPA LEYGLGGAPL AKGGLWQIIT ICATGAFVSW DATA SEQUENCE ALREVEICRK LGIGYHIPFA FAFAILAYLT LVLFRPVMMG AWGYAFPYGI DATA SEQUENCE WTHLDWVSNT GYTYGNFHYN PAHMIAISFF FTNALALALH GALVLSAANP DATA SEQUENCE EKGKEMRTPD HEDTFFRDLV GYSIGTLGIH RLGLLLSLSA VFFSALCMII DATA SEQUENCE TGTIWFDQWV DWWQWWVKLP WWANIPGGIN G 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.516 177.584 -0.113 0.000 1.274 1 A CA 0.000 51.996 52.037 -0.069 0.000 0.836 1 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 2 L N 1.061 122.204 121.223 -0.132 0.000 2.381 2 L HA 0.579 4.918 4.340 -0.000 0.000 0.268 2 L C -0.407 176.330 176.870 -0.221 0.000 0.997 2 L CA -0.898 53.831 54.840 -0.184 0.000 0.818 2 L CB 2.004 43.959 42.059 -0.173 0.000 1.310 2 L HN 0.194 nan 8.230 nan 0.000 0.416 3 L N 0.924 121.952 121.223 -0.325 0.000 2.452 3 L HA 0.088 4.428 4.340 -0.000 0.000 0.267 3 L C 1.641 178.235 176.870 -0.460 0.000 1.188 3 L CA 0.035 54.584 54.840 -0.486 0.000 0.821 3 L CB 1.507 43.045 42.059 -0.869 0.000 1.102 3 L HN 0.889 nan 8.230 nan 0.000 0.470 4 S N 1.525 116.992 115.700 -0.388 0.000 2.387 4 S HA -0.248 4.222 4.470 -0.000 0.000 0.230 4 S C 1.127 175.664 174.600 -0.104 0.000 1.035 4 S CA 1.523 59.614 58.200 -0.182 0.000 1.014 4 S CB -0.582 62.586 63.200 -0.053 0.000 0.836 4 S HN 0.644 nan 8.310 nan 0.000 0.466 5 F N 0.824 120.787 119.950 0.021 0.000 2.639 5 F HA 0.598 5.125 4.527 -0.000 0.000 0.300 5 F C 1.591 177.476 175.800 0.142 0.000 1.109 5 F CA -0.953 57.086 58.000 0.065 0.000 1.335 5 F CB -0.433 38.624 39.000 0.095 0.000 1.014 5 F HN 0.198 nan 8.300 nan 0.000 0.537 6 E N 1.267 121.450 120.200 -0.029 0.000 2.122 6 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 6 E C 2.350 178.998 176.600 0.080 0.000 0.977 6 E CA 0.343 56.786 56.400 0.072 0.000 0.820 6 E CB -0.018 29.573 29.700 -0.183 0.000 0.770 6 E HN 0.465 nan 8.360 nan 0.000 0.462 7 R N 1.311 121.793 120.500 -0.030 0.000 2.113 7 R HA -0.222 4.118 4.340 -0.000 0.000 0.244 7 R C 2.341 178.596 176.300 -0.074 0.000 1.142 7 R CA 2.450 58.507 56.100 -0.071 0.000 0.953 7 R CB -0.268 29.991 30.300 -0.070 0.000 0.860 7 R HN 0.116 nan 8.270 nan 0.000 0.438 8 K N -1.148 119.174 120.400 -0.130 0.000 2.281 8 K HA -0.190 4.130 4.320 -0.000 0.000 0.203 8 K C 1.284 177.711 176.600 -0.289 0.000 1.046 8 K CA 1.672 57.809 56.287 -0.251 0.000 0.938 8 K CB -0.275 31.994 32.500 -0.385 0.000 0.737 8 K HN 0.329 nan 8.250 nan 0.000 0.458 9 Y N 1.329 121.627 120.300 -0.003 0.000 2.490 9 Y HA 0.151 4.701 4.550 0.000 0.000 0.285 9 Y C 0.870 176.784 175.900 0.022 0.000 1.117 9 Y CA -0.044 58.064 58.100 0.014 0.000 1.262 9 Y CB 0.188 38.663 38.460 0.024 0.000 1.043 9 Y HN -0.141 nan 8.280 nan 0.000 0.553 10 R N 2.013 122.553 120.500 0.066 0.000 4.113 10 R HA 0.133 4.473 4.340 -0.000 0.000 0.179 10 R C -0.321 176.093 176.300 0.191 0.000 1.781 10 R CA -0.102 55.992 56.100 -0.009 0.000 1.402 10 R CB -0.788 29.226 30.300 -0.477 0.000 1.375 10 R HN 0.088 nan 8.270 nan 0.000 0.786 11 V N -1.387 118.678 119.914 0.251 0.000 3.096 11 V HA 0.613 4.733 4.120 -0.000 0.000 0.319 11 V C -2.304 173.943 176.094 0.255 0.000 1.082 11 V CA -2.779 59.644 62.300 0.205 0.000 1.022 11 V CB 1.400 33.298 31.823 0.126 0.000 1.103 11 V HN 0.161 nan 8.190 nan 0.000 0.455 12 P HA 0.625 nan 4.420 nan 0.000 0.274 12 P C 0.161 177.540 177.300 0.133 0.000 1.237 12 P CA 1.157 64.359 63.100 0.169 0.000 0.793 12 P CB 0.696 32.472 31.700 0.125 0.000 0.977 13 G N -0.687 108.183 108.800 0.117 0.000 2.570 13 G HA2 0.381 4.341 3.960 -0.000 0.000 0.686 13 G HA3 0.381 4.341 3.960 -0.000 0.000 0.686 13 G C 0.312 175.261 174.900 0.082 0.000 1.257 13 G CA 0.204 45.360 45.100 0.093 0.000 0.846 13 G HN 1.016 nan 8.290 nan 0.000 0.627 14 G N -1.812 107.035 108.800 0.079 0.000 2.234 14 G HA2 0.140 4.100 3.960 -0.000 0.000 0.235 14 G HA3 0.140 4.100 3.960 -0.000 0.000 0.235 14 G C 1.262 176.222 174.900 0.099 0.000 0.997 14 G CA 1.349 46.493 45.100 0.074 0.000 0.623 14 G HN 2.840 nan 8.290 nan 0.000 0.514 15 T N -0.166 114.463 114.554 0.124 0.000 2.932 15 T HA 0.587 4.937 4.350 -0.000 0.000 0.312 15 T C 1.657 176.457 174.700 0.166 0.000 1.071 15 T CA 0.304 62.509 62.100 0.175 0.000 1.128 15 T CB 1.449 70.428 68.868 0.186 0.000 0.984 15 T HN 0.318 nan 8.240 nan 0.000 0.549 16 L N 1.840 123.199 121.223 0.227 0.000 2.253 16 L HA 0.270 4.610 4.340 -0.000 0.000 0.205 16 L C 0.452 177.429 176.870 0.178 0.000 1.078 16 L CA 0.146 55.115 54.840 0.215 0.000 0.805 16 L CB 0.142 42.382 42.059 0.301 0.000 0.963 16 L HN 0.489 nan 8.230 nan 0.000 0.459 17 V N -1.185 118.834 119.914 0.175 0.000 2.962 17 V HA 0.601 4.721 4.120 -0.000 0.000 0.313 17 V C 0.736 176.832 176.094 0.002 0.000 1.099 17 V CA -0.178 62.116 62.300 -0.009 0.000 0.971 17 V CB 1.477 33.135 31.823 -0.276 0.000 1.028 17 V HN 0.341 nan 8.190 nan 0.000 0.430 18 G N 1.957 110.725 108.800 -0.053 0.000 2.168 18 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.263 18 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.263 18 G C 1.213 176.133 174.900 0.033 0.000 0.977 18 G CA 1.002 46.124 45.100 0.037 0.000 0.659 18 G HN 2.296 nan 8.290 nan 0.000 0.533 19 G N 1.088 109.909 108.800 0.036 0.000 2.672 19 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.332 19 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.332 19 G C 0.990 175.916 174.900 0.042 0.000 1.213 19 G CA 1.451 46.571 45.100 0.032 0.000 0.980 19 G HN 1.984 nan 8.290 nan 0.000 0.548 20 N N 1.096 119.799 118.700 0.004 0.000 2.214 20 N HA 0.185 4.925 4.740 -0.000 0.000 0.214 20 N C 1.860 177.333 175.510 -0.063 0.000 1.132 20 N CA 0.386 53.441 53.050 0.009 0.000 0.856 20 N CB 0.222 38.722 38.487 0.022 0.000 1.020 20 N HN 0.410 nan 8.380 nan 0.000 0.509 21 L N -0.039 121.061 121.223 -0.205 0.000 2.042 21 L HA -0.013 4.327 4.340 -0.000 0.000 0.210 21 L C 0.697 177.197 176.870 -0.615 0.000 1.076 21 L CA 1.537 56.055 54.840 -0.536 0.000 0.749 21 L CB -1.011 40.475 42.059 -0.955 0.000 0.893 21 L HN 0.107 nan 8.230 nan 0.000 0.432 22 F N -1.610 118.372 119.950 0.054 0.000 2.735 22 F HA 0.201 4.728 4.527 0.000 0.000 0.304 22 F C 0.567 176.085 175.800 -0.469 0.000 1.119 22 F CA -1.180 56.732 58.000 -0.145 0.000 1.280 22 F CB -0.205 38.667 39.000 -0.213 0.000 0.994 22 F HN -0.100 nan 8.300 nan 0.000 0.520 23 D N 2.281 122.654 120.400 -0.046 0.000 2.558 23 D HA 0.234 4.874 4.640 -0.000 0.000 0.221 23 D C -0.554 175.704 176.300 -0.070 0.000 1.143 23 D CA 0.174 54.118 54.000 -0.093 0.000 1.010 23 D CB -0.409 40.434 40.800 0.073 0.000 1.068 23 D HN 0.176 nan 8.370 nan 0.000 0.511 24 F N -0.808 118.908 119.950 -0.390 0.000 2.741 24 F HA 0.641 5.168 4.527 -0.000 0.000 0.313 24 F C -1.307 174.237 175.800 -0.427 0.000 1.153 24 F CA -1.552 56.299 58.000 -0.248 0.000 0.931 24 F CB 0.895 39.884 39.000 -0.018 0.000 1.335 24 F HN -0.140 nan 8.300 nan 0.000 0.460 25 W N 0.651 122.127 121.300 0.293 0.000 2.655 25 W HA 0.734 5.394 4.660 -0.000 0.000 0.358 25 W C -1.372 175.318 176.519 0.286 0.000 1.100 25 W CA -1.220 56.243 57.345 0.197 0.000 1.195 25 W CB 2.146 31.722 29.460 0.192 0.000 1.403 25 W HN 0.347 nan 8.180 nan 0.000 0.589 26 V N 2.190 122.376 119.914 0.453 0.000 2.385 26 V HA 0.473 4.593 4.120 -0.000 0.000 0.277 26 V C 0.648 176.953 176.094 0.352 0.000 1.012 26 V CA 0.261 62.778 62.300 0.361 0.000 0.832 26 V CB 0.517 32.520 31.823 0.300 0.000 1.028 26 V HN 0.978 nan 8.190 nan 0.000 0.436 27 G N 7.260 116.208 108.800 0.246 0.000 2.556 27 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.283 27 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.283 27 G C -1.081 173.870 174.900 0.084 0.000 1.177 27 G CA 0.406 45.593 45.100 0.145 0.000 0.978 27 G HN 0.569 nan 8.290 nan 0.000 0.554 28 P HA 0.275 nan 4.420 nan 0.000 0.251 28 P C 0.217 177.474 177.300 -0.071 0.000 1.223 28 P CA 0.230 63.224 63.100 -0.178 0.000 0.796 28 P CB 0.090 31.572 31.700 -0.363 0.000 1.068 29 F N 0.605 120.696 119.950 0.235 0.000 2.427 29 F HA 0.224 4.751 4.527 -0.000 0.000 0.352 29 F C 1.035 176.992 175.800 0.262 0.000 1.100 29 F CA -0.823 57.309 58.000 0.219 0.000 1.191 29 F CB -0.098 38.978 39.000 0.127 0.000 1.128 29 F HN -0.120 nan 8.300 nan 0.000 0.533 30 Y N 3.251 123.699 120.300 0.247 0.000 2.319 30 Y HA 0.398 4.948 4.550 -0.000 0.000 0.328 30 Y C 0.275 176.034 175.900 -0.236 0.000 1.133 30 Y CA -0.524 57.445 58.100 -0.220 0.000 1.265 30 Y CB 0.835 39.161 38.460 -0.223 0.000 1.218 30 Y HN 0.456 nan 8.280 nan 0.000 0.508 31 V N 4.543 123.701 119.914 -1.260 0.000 2.597 31 V HA 0.393 4.513 4.120 -0.000 0.000 0.220 31 V C 0.992 176.529 176.094 -0.928 0.000 1.134 31 V CA 0.805 62.545 62.300 -0.934 0.000 1.159 31 V CB -1.207 29.991 31.823 -1.041 0.000 0.788 31 V HN 1.247 nan 8.190 nan 0.000 0.502 32 G N -0.745 107.441 108.800 -1.024 0.000 2.787 32 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.685 32 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.685 32 G C -0.043 174.679 174.900 -0.297 0.000 1.437 32 G CA 0.194 45.044 45.100 -0.416 0.000 0.872 32 G HN 0.527 nan 8.290 nan 0.000 0.566 33 F N 0.770 120.523 119.950 -0.328 0.000 2.095 33 F HA 0.062 4.589 4.527 0.000 0.000 0.298 33 F C 2.375 177.780 175.800 -0.658 0.000 1.104 33 F CA 2.522 60.063 58.000 -0.764 0.000 1.232 33 F CB -0.411 38.154 39.000 -0.726 0.000 0.987 33 F HN 0.339 nan 8.300 nan 0.000 0.475 34 F N 0.675 120.390 119.950 -0.391 0.000 2.546 34 F HA 0.083 4.610 4.527 -0.000 0.000 0.298 34 F C 2.560 178.196 175.800 -0.274 0.000 1.120 34 F CA 0.896 58.676 58.000 -0.367 0.000 1.456 34 F CB -1.318 37.644 39.000 -0.063 0.000 1.088 34 F HN 0.094 nan 8.300 nan 0.000 0.572 35 G N -0.295 108.387 108.800 -0.196 0.000 2.394 35 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.215 35 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.215 35 G C 1.788 176.585 174.900 -0.171 0.000 1.165 35 G CA 0.875 45.875 45.100 -0.168 0.000 0.784 35 G HN 0.241 nan 8.290 nan 0.000 0.535 36 V N 1.408 121.097 119.914 -0.376 0.000 2.453 36 V HA -0.047 4.073 4.120 -0.000 0.000 0.247 36 V C 3.261 179.215 176.094 -0.233 0.000 1.048 36 V CA 1.800 63.894 62.300 -0.343 0.000 1.049 36 V CB -0.510 30.966 31.823 -0.578 0.000 0.672 36 V HN 0.454 nan 8.190 nan 0.000 0.457 37 A N 0.581 123.145 122.820 -0.426 0.000 1.877 37 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 37 A C 2.533 180.285 177.584 0.279 0.000 1.186 37 A CA 2.518 54.447 52.037 -0.180 0.000 0.620 37 A CB -1.057 17.787 19.000 -0.261 0.000 0.822 37 A HN 0.584 nan 8.150 nan 0.000 0.443 38 T N -2.886 111.835 114.554 0.278 0.000 2.881 38 T HA -0.158 4.192 4.350 -0.000 0.000 0.270 38 T C 1.657 176.522 174.700 0.275 0.000 1.068 38 T CA 1.598 63.914 62.100 0.361 0.000 1.131 38 T CB -0.488 68.609 68.868 0.382 0.000 0.871 38 T HN 0.382 nan 8.240 nan 0.000 0.479 39 F N 0.551 120.551 119.950 0.084 0.000 2.146 39 F HA 0.089 4.616 4.527 0.000 0.000 0.298 39 F C 1.744 177.560 175.800 0.025 0.000 1.096 39 F CA 0.977 58.995 58.000 0.030 0.000 1.275 39 F CB -0.485 38.508 39.000 -0.012 0.000 1.008 39 F HN 0.217 nan 8.300 nan 0.000 0.480 40 F N 0.436 120.427 119.950 0.069 0.000 2.046 40 F HA -0.231 4.296 4.527 0.000 0.000 0.297 40 F C 1.894 177.539 175.800 -0.259 0.000 1.123 40 F CA 1.869 59.785 58.000 -0.141 0.000 1.199 40 F CB -1.103 37.705 39.000 -0.321 0.000 0.972 40 F HN -0.022 nan 8.300 nan 0.000 0.474 41 F N 0.607 120.453 119.950 -0.174 0.000 2.134 41 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 41 F C 2.608 178.197 175.800 -0.351 0.000 1.097 41 F CA 1.380 59.196 58.000 -0.307 0.000 1.264 41 F CB -1.487 37.431 39.000 -0.136 0.000 1.001 41 F HN 0.101 nan 8.300 nan 0.000 0.479 42 A N -0.081 122.667 122.820 -0.120 0.000 1.898 42 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 42 A C 2.418 179.806 177.584 -0.326 0.000 1.181 42 A CA 1.663 53.563 52.037 -0.228 0.000 0.620 42 A CB -1.293 17.579 19.000 -0.213 0.000 0.819 42 A HN 0.295 nan 8.150 nan 0.000 0.442 43 A N -0.357 122.180 122.820 -0.472 0.000 1.858 43 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 43 A C 2.145 179.534 177.584 -0.325 0.000 1.190 43 A CA 1.744 53.512 52.037 -0.448 0.000 0.617 43 A CB -0.780 17.876 19.000 -0.573 0.000 0.827 43 A HN 0.694 nan 8.150 nan 0.000 0.443 44 L N 0.259 121.246 121.223 -0.393 0.000 1.990 44 L HA -0.118 4.222 4.340 -0.000 0.000 0.213 44 L C 2.436 179.166 176.870 -0.233 0.000 1.072 44 L CA 2.618 57.248 54.840 -0.350 0.000 0.755 44 L CB -1.132 40.600 42.059 -0.545 0.000 0.889 44 L HN 0.324 nan 8.230 nan 0.000 0.432 45 G N -0.607 108.052 108.800 -0.235 0.000 2.422 45 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 45 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 45 G C 1.643 176.454 174.900 -0.149 0.000 1.146 45 G CA 1.169 46.155 45.100 -0.189 0.000 0.769 45 G HN 0.498 nan 8.290 nan 0.000 0.547 46 I N 0.376 120.850 120.570 -0.159 0.000 2.252 46 I HA -0.100 4.070 4.170 -0.000 0.000 0.245 46 I C 2.663 178.753 176.117 -0.046 0.000 1.102 46 I CA 0.604 61.839 61.300 -0.108 0.000 1.385 46 I CB -0.182 37.740 38.000 -0.130 0.000 1.064 46 I HN 0.149 nan 8.210 nan 0.000 0.414 47 I N 0.679 121.210 120.570 -0.065 0.000 2.118 47 I HA -0.357 3.813 4.170 -0.000 0.000 0.241 47 I C 2.488 178.646 176.117 0.069 0.000 1.070 47 I CA 1.714 63.007 61.300 -0.011 0.000 1.327 47 I CB -0.409 37.553 38.000 -0.063 0.000 1.034 47 I HN 0.217 nan 8.210 nan 0.000 0.405 48 L N 0.293 121.544 121.223 0.047 0.000 2.129 48 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 48 L C 2.429 179.372 176.870 0.122 0.000 1.087 48 L CA 1.421 56.338 54.840 0.128 0.000 0.757 48 L CB -0.455 41.637 42.059 0.056 0.000 0.896 48 L HN 0.315 nan 8.230 nan 0.000 0.434 49 I N -0.629 119.981 120.570 0.067 0.000 2.617 49 I HA -0.168 4.002 4.170 -0.000 0.000 0.256 49 I C 2.666 178.859 176.117 0.127 0.000 1.167 49 I CA 0.745 62.086 61.300 0.068 0.000 1.469 49 I CB -0.320 37.699 38.000 0.031 0.000 1.098 49 I HN 0.166 nan 8.210 nan 0.000 0.436 50 A N 0.169 123.103 122.820 0.191 0.000 1.929 50 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 50 A C 2.070 179.829 177.584 0.291 0.000 1.176 50 A CA 0.794 53.027 52.037 0.326 0.000 0.628 50 A CB -0.860 18.343 19.000 0.337 0.000 0.816 50 A HN 0.623 nan 8.150 nan 0.000 0.444 51 W N 0.693 122.018 121.300 0.043 0.000 2.519 51 W HA 0.014 4.674 4.660 -0.000 0.000 0.266 51 W C 2.306 178.797 176.519 -0.046 0.000 1.253 51 W CA 0.756 58.101 57.345 -0.001 0.000 1.274 51 W CB -0.379 29.079 29.460 -0.004 0.000 1.114 51 W HN 0.295 nan 8.180 nan 0.000 0.596 52 S N -0.345 115.344 115.700 -0.019 0.000 2.436 52 S HA 0.030 4.500 4.470 -0.000 0.000 0.228 52 S C 2.032 176.533 174.600 -0.165 0.000 1.014 52 S CA 1.135 59.241 58.200 -0.158 0.000 0.950 52 S CB -0.444 62.718 63.200 -0.063 0.000 0.784 52 S HN 0.186 nan 8.310 nan 0.000 0.504 53 A N 1.368 124.089 122.820 -0.166 0.000 1.898 53 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 53 A C 2.354 179.627 177.584 -0.519 0.000 1.181 53 A CA 1.743 53.563 52.037 -0.360 0.000 0.620 53 A CB -1.182 17.494 19.000 -0.539 0.000 0.819 53 A HN 0.739 nan 8.150 nan 0.000 0.442 54 V N -1.330 118.313 119.914 -0.452 0.000 2.295 54 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 54 V C 2.332 178.294 176.094 -0.221 0.000 1.049 54 V CA 1.995 64.100 62.300 -0.325 0.000 1.024 54 V CB -1.306 30.489 31.823 -0.047 0.000 0.648 54 V HN 0.448 nan 8.190 nan 0.000 0.447 55 L N -0.182 120.906 121.223 -0.225 0.000 2.127 55 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 55 L C 2.985 179.753 176.870 -0.171 0.000 1.089 55 L CA 2.328 57.040 54.840 -0.214 0.000 0.757 55 L CB -0.735 41.133 42.059 -0.319 0.000 0.899 55 L HN 0.454 nan 8.230 nan 0.000 0.434 56 Q N 0.145 119.838 119.800 -0.178 0.000 2.245 56 Q HA -0.058 4.282 4.340 -0.000 0.000 0.201 56 Q C 1.233 177.156 176.000 -0.129 0.000 0.955 56 Q CA 0.831 56.557 55.803 -0.127 0.000 0.870 56 Q CB 0.297 28.976 28.738 -0.099 0.000 0.945 56 Q HN 0.577 nan 8.270 nan 0.000 0.461 57 G N 0.685 109.373 108.800 -0.186 0.000 2.142 57 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.225 57 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.225 57 G C -0.080 174.714 174.900 -0.177 0.000 1.015 57 G CA 0.522 45.523 45.100 -0.166 0.000 0.716 57 G HN 0.418 nan 8.290 nan 0.000 0.508 58 T N -2.298 112.093 114.554 -0.272 0.000 2.942 58 T HA 0.514 4.864 4.350 -0.000 0.000 0.327 58 T C -0.487 174.048 174.700 -0.274 0.000 1.360 58 T CA -0.208 61.778 62.100 -0.190 0.000 1.055 58 T CB 0.921 69.760 68.868 -0.048 0.000 1.261 58 T HN 0.362 nan 8.240 nan 0.000 0.485 59 W N 2.200 123.526 121.300 0.044 0.000 3.005 59 W HA 0.392 5.052 4.660 -0.000 0.000 0.374 59 W C 0.977 177.525 176.519 0.048 0.000 1.076 59 W CA -0.696 56.675 57.345 0.043 0.000 1.794 59 W CB 0.659 30.142 29.460 0.037 0.000 1.113 59 W HN 0.472 nan 8.180 nan 0.000 0.584 60 N N 1.856 120.700 118.700 0.240 0.000 2.420 60 N HA 0.045 4.785 4.740 -0.000 0.000 0.262 60 N C -1.737 173.881 175.510 0.181 0.000 1.144 60 N CA -1.144 52.018 53.050 0.187 0.000 0.952 60 N CB 1.516 40.085 38.487 0.137 0.000 1.081 60 N HN -0.121 nan 8.380 nan 0.000 0.480 61 P HA -0.121 nan 4.420 nan 0.000 0.218 61 P C 0.665 178.077 177.300 0.186 0.000 1.148 61 P CA 1.321 64.517 63.100 0.161 0.000 0.822 61 P CB 0.316 32.095 31.700 0.132 0.000 0.784 62 Q N -1.498 118.435 119.800 0.222 0.000 2.451 62 Q HA 0.089 4.429 4.340 -0.000 0.000 0.206 62 Q C 1.595 177.771 176.000 0.294 0.000 0.947 62 Q CA 0.723 56.727 55.803 0.334 0.000 0.937 62 Q CB -0.016 28.912 28.738 0.316 0.000 1.025 62 Q HN 0.381 nan 8.270 nan 0.000 0.511 63 L N -0.574 120.768 121.223 0.199 0.000 2.653 63 L HA 0.223 4.563 4.340 -0.000 0.000 0.230 63 L C 0.730 177.687 176.870 0.145 0.000 1.055 63 L CA -0.191 54.746 54.840 0.162 0.000 0.880 63 L CB 0.480 42.605 42.059 0.110 0.000 1.195 63 L HN 0.060 nan 8.230 nan 0.000 0.492 64 I N 0.632 121.279 120.570 0.128 0.000 2.845 64 I HA -0.076 4.094 4.170 -0.000 0.000 0.296 64 I C 0.486 176.665 176.117 0.103 0.000 1.216 64 I CA 0.913 62.271 61.300 0.096 0.000 1.438 64 I CB 0.418 38.478 38.000 0.100 0.000 1.342 64 I HN 0.061 nan 8.210 nan 0.000 0.577 65 S N 5.137 120.888 115.700 0.085 0.000 2.584 65 S HA 0.392 4.862 4.470 -0.000 0.000 0.280 65 S C -1.032 173.576 174.600 0.012 0.000 1.162 65 S CA -0.744 57.477 58.200 0.036 0.000 0.951 65 S CB 1.109 64.334 63.200 0.041 0.000 1.108 65 S HN 0.270 nan 8.310 nan 0.000 0.464 66 V N 6.078 125.978 119.914 -0.023 0.000 2.364 66 V HA 0.446 4.566 4.120 -0.000 0.000 0.272 66 V C -0.793 175.226 176.094 -0.125 0.000 1.036 66 V CA -0.324 61.991 62.300 0.025 0.000 0.880 66 V CB 0.221 32.127 31.823 0.137 0.000 0.991 66 V HN 0.846 nan 8.190 nan 0.000 0.460 67 Y N 6.928 127.183 120.300 -0.075 0.000 2.352 67 Y HA 0.465 5.015 4.550 0.000 0.000 0.326 67 Y C -1.671 173.927 175.900 -0.504 0.000 1.166 67 Y CA -2.145 55.806 58.100 -0.247 0.000 1.182 67 Y CB 1.570 39.927 38.460 -0.173 0.000 1.216 67 Y HN 0.441 nan 8.280 nan 0.000 0.474 68 P HA 0.176 nan 4.420 nan 0.000 0.275 68 P C -2.704 174.287 177.300 -0.515 0.000 1.266 68 P CA -1.700 60.654 63.100 -1.243 0.000 0.793 68 P CB 0.260 30.905 31.700 -1.759 0.000 1.074 69 P HA 0.087 nan 4.420 nan 0.000 0.269 69 P C -0.325 176.924 177.300 -0.085 0.000 1.215 69 P CA 0.257 63.215 63.100 -0.236 0.000 0.780 69 P CB 0.049 31.633 31.700 -0.194 0.000 0.898 70 A N 2.362 125.236 122.820 0.091 0.000 2.386 70 A HA 0.145 4.465 4.320 -0.000 0.000 0.248 70 A C 1.534 179.166 177.584 0.081 0.000 1.082 70 A CA -0.333 51.749 52.037 0.074 0.000 0.789 70 A CB -0.569 18.493 19.000 0.103 0.000 1.025 70 A HN 0.649 nan 8.150 nan 0.000 0.490 71 L N 0.651 121.830 121.223 -0.074 0.000 2.137 71 L HA -0.234 4.106 4.340 -0.000 0.000 0.213 71 L C 2.042 178.870 176.870 -0.071 0.000 1.085 71 L CA 1.509 56.269 54.840 -0.134 0.000 0.760 71 L CB -0.617 41.323 42.059 -0.198 0.000 0.893 71 L HN 0.768 nan 8.230 nan 0.000 0.434 72 E N -0.534 119.609 120.200 -0.094 0.000 2.396 72 E HA -0.218 4.132 4.350 -0.000 0.000 0.200 72 E C 1.479 177.922 176.600 -0.261 0.000 1.023 72 E CA 1.317 57.597 56.400 -0.201 0.000 0.857 72 E CB -0.456 29.061 29.700 -0.305 0.000 0.775 72 E HN 0.605 nan 8.360 nan 0.000 0.525 73 Y N 0.375 120.657 120.300 -0.030 0.000 2.462 73 Y HA 0.247 4.797 4.550 0.000 0.000 0.261 73 Y C 1.888 177.809 175.900 0.034 0.000 1.146 73 Y CA 0.264 58.372 58.100 0.013 0.000 1.283 73 Y CB 0.190 38.671 38.460 0.035 0.000 1.090 73 Y HN 0.148 nan 8.280 nan 0.000 0.526 74 G N 1.069 109.931 108.800 0.102 0.000 2.634 74 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.309 74 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.309 74 G C 0.610 175.513 174.900 0.006 0.000 1.265 74 G CA 0.711 45.825 45.100 0.022 0.000 0.998 74 G HN 0.271 nan 8.290 nan 0.000 0.551 75 L N 2.498 123.698 121.223 -0.038 0.000 2.700 75 L HA 0.445 4.785 4.340 -0.000 0.000 0.234 75 L C 1.780 178.882 176.870 0.388 0.000 1.156 75 L CA 0.179 54.943 54.840 -0.127 0.000 0.946 75 L CB -0.328 41.580 42.059 -0.253 0.000 1.216 75 L HN 0.682 nan 8.230 nan 0.000 0.493 76 G N -0.554 108.449 108.800 0.339 0.000 2.557 76 G HA2 0.464 4.424 3.960 -0.000 0.000 0.292 76 G HA3 0.464 4.424 3.960 -0.000 0.000 0.292 76 G C 0.092 175.172 174.900 0.299 0.000 1.237 76 G CA -0.140 45.140 45.100 0.301 0.000 0.978 76 G HN 0.140 nan 8.290 nan 0.000 0.498 77 G N -1.533 107.367 108.800 0.167 0.000 2.539 77 G HA2 0.649 4.609 3.960 -0.000 0.000 0.258 77 G HA3 0.649 4.609 3.960 -0.000 0.000 0.258 77 G C -0.218 174.667 174.900 -0.025 0.000 1.202 77 G CA 0.561 45.687 45.100 0.043 0.000 0.851 77 G HN 1.169 nan 8.290 nan 0.000 0.556 78 A N 1.365 124.074 122.820 -0.185 0.000 2.527 78 A HA 0.877 5.197 4.320 -0.000 0.000 0.293 78 A C -2.821 174.598 177.584 -0.274 0.000 1.117 78 A CA -1.431 50.349 52.037 -0.428 0.000 0.723 78 A CB 1.422 19.883 19.000 -0.899 0.000 1.313 78 A HN 0.519 nan 8.150 nan 0.000 0.411 79 P HA 0.182 nan 4.420 nan 0.000 0.265 79 P C 0.952 178.154 177.300 -0.163 0.000 1.193 79 P CA -0.148 62.870 63.100 -0.136 0.000 0.765 79 P CB 0.388 32.040 31.700 -0.081 0.000 0.823 80 L N 2.632 123.779 121.223 -0.127 0.000 1.997 80 L HA -0.313 4.027 4.340 -0.000 0.000 0.216 80 L C 2.276 179.009 176.870 -0.230 0.000 1.074 80 L CA 2.275 57.014 54.840 -0.169 0.000 0.763 80 L CB -1.309 40.640 42.059 -0.184 0.000 0.890 80 L HN 0.437 nan 8.230 nan 0.000 0.434 81 A N -0.459 122.220 122.820 -0.236 0.000 2.131 81 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 81 A C 1.149 178.633 177.584 -0.167 0.000 1.158 81 A CA 1.403 53.303 52.037 -0.229 0.000 0.665 81 A CB -0.249 18.643 19.000 -0.179 0.000 0.795 81 A HN 0.452 nan 8.150 nan 0.000 0.460 82 K N -1.852 118.449 120.400 -0.164 0.000 3.098 82 K HA 0.410 4.730 4.320 -0.000 0.000 0.170 82 K C 0.394 176.853 176.600 -0.234 0.000 1.106 82 K CA 0.205 56.397 56.287 -0.158 0.000 0.864 82 K CB 0.473 32.907 32.500 -0.110 0.000 1.047 82 K HN 0.489 nan 8.250 nan 0.000 0.609 83 G N 0.314 109.007 108.800 -0.179 0.000 2.259 83 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 83 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 83 G C 0.913 175.738 174.900 -0.124 0.000 1.001 83 G CA 0.047 45.032 45.100 -0.192 0.000 0.627 83 G HN 0.533 nan 8.290 nan 0.000 0.501 84 G N 0.862 109.570 108.800 -0.153 0.000 2.414 84 G HA2 0.095 4.055 3.960 -0.000 0.000 0.215 84 G HA3 0.095 4.055 3.960 -0.000 0.000 0.215 84 G C 1.854 176.717 174.900 -0.061 0.000 1.188 84 G CA 1.243 46.273 45.100 -0.115 0.000 0.783 84 G HN 0.616 nan 8.290 nan 0.000 0.537 85 L N -1.119 120.067 121.223 -0.062 0.000 2.079 85 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 85 L C 2.600 179.472 176.870 0.004 0.000 1.081 85 L CA 1.468 56.287 54.840 -0.036 0.000 0.752 85 L CB -0.332 41.677 42.059 -0.083 0.000 0.896 85 L HN 0.509 nan 8.230 nan 0.000 0.433 86 W N 0.771 121.966 121.300 -0.174 0.000 2.358 86 W HA -0.215 4.445 4.660 0.000 0.000 0.303 86 W C 2.614 178.999 176.519 -0.223 0.000 1.208 86 W CA 1.390 58.615 57.345 -0.199 0.000 1.274 86 W CB -0.056 29.223 29.460 -0.303 0.000 1.138 86 W HN 0.100 nan 8.180 nan 0.000 0.515 87 Q N 0.139 119.994 119.800 0.092 0.000 2.084 87 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 87 Q C 2.206 178.012 176.000 -0.325 0.000 0.978 87 Q CA 2.227 57.904 55.803 -0.209 0.000 0.844 87 Q CB -0.483 28.114 28.738 -0.235 0.000 0.898 87 Q HN 0.426 nan 8.270 nan 0.000 0.426 88 I N 0.425 120.877 120.570 -0.196 0.000 2.202 88 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 88 I C 2.212 178.207 176.117 -0.203 0.000 1.091 88 I CA 1.080 62.285 61.300 -0.159 0.000 1.368 88 I CB -0.279 37.675 38.000 -0.077 0.000 1.058 88 I HN 0.206 nan 8.210 nan 0.000 0.410 89 I N 0.498 120.934 120.570 -0.223 0.000 2.264 89 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 89 I C 2.484 178.384 176.117 -0.361 0.000 1.111 89 I CA 1.554 62.704 61.300 -0.250 0.000 1.382 89 I CB -0.541 37.350 38.000 -0.182 0.000 1.060 89 I HN 0.240 nan 8.210 nan 0.000 0.418 90 T N 0.924 115.179 114.554 -0.497 0.000 2.833 90 T HA -0.088 4.262 4.350 -0.000 0.000 0.269 90 T C 1.890 176.367 174.700 -0.372 0.000 1.054 90 T CA 1.157 62.947 62.100 -0.517 0.000 1.135 90 T CB -0.148 68.171 68.868 -0.915 0.000 0.869 90 T HN 0.269 nan 8.240 nan 0.000 0.466 91 I N 0.382 120.757 120.570 -0.324 0.000 2.286 91 I HA -0.149 4.021 4.170 -0.000 0.000 0.245 91 I C 2.500 178.476 176.117 -0.235 0.000 1.104 91 I CA 0.760 61.925 61.300 -0.225 0.000 1.397 91 I CB -0.278 37.640 38.000 -0.137 0.000 1.072 91 I HN 0.317 nan 8.210 nan 0.000 0.417 92 C N 0.648 119.824 119.300 -0.206 0.000 2.440 92 C HA -0.103 4.357 4.460 -0.000 0.000 0.278 92 C C 3.158 177.899 174.990 -0.416 0.000 1.295 92 C CA 0.863 59.790 59.018 -0.152 0.000 1.738 92 C CB -1.165 26.499 27.740 -0.128 0.000 1.987 92 C HN 0.588 nan 8.230 nan 0.000 0.492 93 A N 0.373 122.862 122.820 -0.551 0.000 1.858 93 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 93 A C 2.213 179.072 177.584 -1.208 0.000 1.190 93 A CA 2.625 54.086 52.037 -0.960 0.000 0.617 93 A CB -1.308 17.160 19.000 -0.887 0.000 0.827 93 A HN 0.528 nan 8.150 nan 0.000 0.443 94 T N -0.199 113.942 114.554 -0.689 0.000 2.720 94 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 94 T C 1.913 176.309 174.700 -0.506 0.000 1.037 94 T CA 1.633 63.469 62.100 -0.441 0.000 1.144 94 T CB -0.666 68.084 68.868 -0.196 0.000 0.864 94 T HN 0.620 nan 8.240 nan 0.000 0.444 95 G N 0.709 109.074 108.800 -0.724 0.000 2.432 95 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.219 95 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.219 95 G C 1.738 176.001 174.900 -1.061 0.000 1.135 95 G CA 0.869 45.207 45.100 -1.271 0.000 0.767 95 G HN 0.591 nan 8.290 nan 0.000 0.550 96 A N 0.231 122.632 122.820 -0.700 0.000 1.970 96 A HA 0.284 4.604 4.320 -0.000 0.000 0.216 96 A C 2.080 179.714 177.584 0.083 0.000 1.170 96 A CA 0.930 52.838 52.037 -0.214 0.000 0.645 96 A CB -0.326 18.551 19.000 -0.205 0.000 0.816 96 A HN 0.218 nan 8.150 nan 0.000 0.447 97 F N 0.054 119.925 119.950 -0.131 0.000 2.113 97 F HA -0.078 4.449 4.527 -0.000 0.000 0.297 97 F C 2.532 178.406 175.800 0.123 0.000 1.103 97 F CA 0.699 58.700 58.000 0.003 0.000 1.248 97 F CB -1.272 37.615 39.000 -0.188 0.000 0.999 97 F HN 0.018 nan 8.300 nan 0.000 0.475 98 V N -0.475 119.537 119.914 0.163 0.000 2.295 98 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 98 V C 2.394 178.557 176.094 0.116 0.000 1.049 98 V CA 2.061 64.413 62.300 0.088 0.000 1.024 98 V CB -1.070 30.747 31.823 -0.010 0.000 0.648 98 V HN 0.288 nan 8.190 nan 0.000 0.447 99 S N -1.241 114.540 115.700 0.136 0.000 2.370 99 S HA -0.248 4.222 4.470 -0.000 0.000 0.226 99 S C 1.623 176.376 174.600 0.254 0.000 1.033 99 S CA 1.691 60.023 58.200 0.219 0.000 1.011 99 S CB -0.450 62.935 63.200 0.310 0.000 0.852 99 S HN 0.779 nan 8.310 nan 0.000 0.457 100 W N 2.326 123.716 121.300 0.151 0.000 2.358 100 W HA -0.156 4.504 4.660 0.000 0.000 0.303 100 W C 2.448 179.052 176.519 0.141 0.000 1.208 100 W CA 1.322 58.754 57.345 0.145 0.000 1.274 100 W CB -0.514 29.048 29.460 0.170 0.000 1.138 100 W HN 0.355 nan 8.180 nan 0.000 0.515 101 A N 0.887 123.988 122.820 0.468 0.000 1.877 101 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 101 A C 2.150 179.773 177.584 0.066 0.000 1.186 101 A CA 1.824 54.079 52.037 0.365 0.000 0.620 101 A CB -1.238 17.977 19.000 0.357 0.000 0.822 101 A HN 0.326 nan 8.150 nan 0.000 0.443 102 L N -1.104 120.055 121.223 -0.106 0.000 2.201 102 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 102 L C 2.723 179.453 176.870 -0.234 0.000 1.105 102 L CA 1.469 56.096 54.840 -0.354 0.000 0.775 102 L CB -0.375 41.087 42.059 -0.994 0.000 0.913 102 L HN 0.492 nan 8.230 nan 0.000 0.440 103 R N 0.448 120.882 120.500 -0.110 0.000 2.092 103 R HA -0.149 4.191 4.340 -0.000 0.000 0.231 103 R C 2.025 178.288 176.300 -0.062 0.000 1.119 103 R CA 1.214 57.312 56.100 -0.003 0.000 0.970 103 R CB 0.003 30.258 30.300 -0.075 0.000 0.864 103 R HN 0.384 nan 8.270 nan 0.000 0.440 104 E N -0.138 119.988 120.200 -0.124 0.000 2.072 104 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 104 E C 1.976 178.589 176.600 0.022 0.000 0.985 104 E CA 1.420 57.770 56.400 -0.083 0.000 0.801 104 E CB 0.055 29.723 29.700 -0.054 0.000 0.750 104 E HN 0.156 nan 8.360 nan 0.000 0.452 105 V N 1.797 121.739 119.914 0.047 0.000 2.392 105 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 105 V C 2.081 178.255 176.094 0.134 0.000 1.059 105 V CA 1.870 64.242 62.300 0.120 0.000 1.051 105 V CB -0.430 31.388 31.823 -0.009 0.000 0.658 105 V HN 0.261 nan 8.190 nan 0.000 0.455 106 E N -0.258 119.987 120.200 0.074 0.000 2.047 106 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 106 E C 2.217 178.775 176.600 -0.069 0.000 0.987 106 E CA 1.424 57.863 56.400 0.064 0.000 0.799 106 E CB -0.202 29.594 29.700 0.160 0.000 0.752 106 E HN 0.546 nan 8.360 nan 0.000 0.449 107 I N 0.911 121.400 120.570 -0.135 0.000 2.264 107 I HA -0.347 3.823 4.170 -0.000 0.000 0.248 107 I C 2.528 178.587 176.117 -0.097 0.000 1.111 107 I CA 0.668 61.835 61.300 -0.223 0.000 1.382 107 I CB -0.293 37.621 38.000 -0.143 0.000 1.060 107 I HN 0.254 nan 8.210 nan 0.000 0.418 108 C N 0.618 119.912 119.300 -0.010 0.000 2.432 108 C HA -0.156 4.304 4.460 -0.000 0.000 0.277 108 C C 2.903 177.883 174.990 -0.017 0.000 1.249 108 C CA 0.982 60.000 59.018 0.001 0.000 1.725 108 C CB -1.109 26.701 27.740 0.117 0.000 2.028 108 C HN 0.431 nan 8.230 nan 0.000 0.477 109 R N 0.577 121.123 120.500 0.077 0.000 2.148 109 R HA -0.103 4.237 4.340 -0.000 0.000 0.227 109 R C 2.203 178.520 176.300 0.029 0.000 1.103 109 R CA 1.009 57.156 56.100 0.078 0.000 0.983 109 R CB -0.220 30.168 30.300 0.148 0.000 0.874 109 R HN 0.558 nan 8.270 nan 0.000 0.451 110 K N 0.849 121.245 120.400 -0.007 0.000 2.116 110 K HA -0.014 4.306 4.320 -0.000 0.000 0.203 110 K C 1.545 178.171 176.600 0.043 0.000 1.052 110 K CA 0.873 57.167 56.287 0.011 0.000 0.952 110 K CB 0.167 32.636 32.500 -0.052 0.000 0.729 110 K HN 0.132 nan 8.250 nan 0.000 0.446 111 L N 0.113 121.341 121.223 0.008 0.000 2.554 111 L HA 0.110 4.450 4.340 -0.000 0.000 0.226 111 L C 0.960 177.833 176.870 0.005 0.000 1.137 111 L CA 0.531 55.380 54.840 0.015 0.000 0.863 111 L CB 0.008 42.037 42.059 -0.050 0.000 0.985 111 L HN 0.565 nan 8.230 nan 0.000 0.451 112 G N 1.474 110.264 108.800 -0.017 0.000 2.179 112 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.257 112 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.257 112 G C 0.357 175.204 174.900 -0.087 0.000 1.010 112 G CA 0.776 45.854 45.100 -0.037 0.000 0.736 112 G HN 0.509 nan 8.290 nan 0.000 0.513 113 I N -2.269 118.222 120.570 -0.131 0.000 3.501 113 I HA 0.902 5.072 4.170 -0.000 0.000 0.297 113 I C 1.008 176.966 176.117 -0.265 0.000 1.199 113 I CA -0.854 60.355 61.300 -0.152 0.000 0.987 113 I CB 1.038 38.968 38.000 -0.117 0.000 1.365 113 I HN 0.138 nan 8.210 nan 0.000 0.574 114 G N 0.160 108.862 108.800 -0.163 0.000 2.599 114 G HA2 0.256 4.216 3.960 -0.000 0.000 0.264 114 G HA3 0.256 4.216 3.960 -0.000 0.000 0.264 114 G C -0.695 174.122 174.900 -0.137 0.000 1.200 114 G CA -0.384 44.644 45.100 -0.121 0.000 0.896 114 G HN 0.679 nan 8.290 nan 0.000 0.536 115 Y N -0.387 119.959 120.300 0.076 0.000 2.495 115 Y HA 0.145 4.695 4.550 -0.000 0.000 0.293 115 Y C 2.118 178.042 175.900 0.039 0.000 1.186 115 Y CA -0.173 57.947 58.100 0.032 0.000 1.266 115 Y CB -0.328 38.121 38.460 -0.019 0.000 1.101 115 Y HN 0.625 nan 8.280 nan 0.000 0.517 116 H N -0.606 118.540 119.070 0.127 0.000 2.390 116 H HA -0.184 4.372 4.556 -0.000 0.000 0.298 116 H C 2.043 177.504 175.328 0.222 0.000 1.106 116 H CA 2.107 58.238 56.048 0.139 0.000 1.297 116 H CB -0.312 29.477 29.762 0.045 0.000 1.375 116 H HN 0.349 nan 8.280 nan 0.000 0.509 117 I N 0.703 121.448 120.570 0.292 0.000 2.090 117 I HA -0.168 4.002 4.170 -0.000 0.000 0.236 117 I C -0.371 175.912 176.117 0.278 0.000 1.064 117 I CA 1.009 62.448 61.300 0.231 0.000 1.324 117 I CB -1.206 36.882 38.000 0.146 0.000 1.044 117 I HN 0.262 nan 8.210 nan 0.000 0.399 118 P HA -0.237 nan 4.420 nan 0.000 0.219 118 P C 1.760 179.267 177.300 0.344 0.000 1.146 118 P CA 1.675 64.962 63.100 0.312 0.000 0.808 118 P CB -0.239 31.605 31.700 0.239 0.000 0.779 119 F N 1.576 121.640 119.950 0.190 0.000 2.113 119 F HA -0.044 4.483 4.527 0.000 0.000 0.297 119 F C 2.399 178.352 175.800 0.255 0.000 1.103 119 F CA 1.640 59.748 58.000 0.180 0.000 1.248 119 F CB -0.815 38.245 39.000 0.100 0.000 0.999 119 F HN -0.083 nan 8.300 nan 0.000 0.475 120 A N -0.034 122.953 122.820 0.279 0.000 1.898 120 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 120 A C 2.114 179.828 177.584 0.215 0.000 1.181 120 A CA 1.466 53.582 52.037 0.133 0.000 0.620 120 A CB -1.577 17.518 19.000 0.158 0.000 0.819 120 A HN 0.520 nan 8.150 nan 0.000 0.442 121 F N 1.397 121.407 119.950 0.100 0.000 2.171 121 F HA -0.089 4.438 4.527 -0.000 0.000 0.300 121 F C 2.430 178.274 175.800 0.072 0.000 1.090 121 F CA 0.804 58.855 58.000 0.086 0.000 1.293 121 F CB -0.736 38.333 39.000 0.115 0.000 1.013 121 F HN 0.244 nan 8.300 nan 0.000 0.486 122 A N -0.361 122.437 122.820 -0.037 0.000 2.032 122 A HA -0.211 4.109 4.320 -0.000 0.000 0.221 122 A C 2.053 179.514 177.584 -0.204 0.000 1.165 122 A CA 1.663 53.565 52.037 -0.225 0.000 0.645 122 A CB -1.521 17.375 19.000 -0.173 0.000 0.807 122 A HN 0.408 nan 8.150 nan 0.000 0.453 123 F N -0.176 119.628 119.950 -0.245 0.000 2.259 123 F HA 0.011 4.538 4.527 -0.000 0.000 0.298 123 F C 2.662 178.398 175.800 -0.107 0.000 1.088 123 F CA 0.626 58.531 58.000 -0.158 0.000 1.358 123 F CB -0.488 38.432 39.000 -0.133 0.000 1.040 123 F HN 0.264 nan 8.300 nan 0.000 0.505 124 A N 0.203 123.038 122.820 0.025 0.000 1.898 124 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 124 A C 2.262 179.773 177.584 -0.122 0.000 1.181 124 A CA 1.305 53.329 52.037 -0.022 0.000 0.620 124 A CB -0.991 18.006 19.000 -0.006 0.000 0.819 124 A HN 0.345 nan 8.150 nan 0.000 0.442 125 I N -0.631 119.744 120.570 -0.324 0.000 2.264 125 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 125 I C 2.428 178.527 176.117 -0.030 0.000 1.111 125 I CA 1.308 62.464 61.300 -0.239 0.000 1.382 125 I CB -0.251 37.520 38.000 -0.382 0.000 1.060 125 I HN 0.416 nan 8.210 nan 0.000 0.418 126 L N 1.073 122.252 121.223 -0.073 0.000 2.093 126 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 126 L C 2.513 179.421 176.870 0.062 0.000 1.085 126 L CA 1.955 56.793 54.840 -0.003 0.000 0.755 126 L CB -0.600 41.388 42.059 -0.118 0.000 0.904 126 L HN 0.151 nan 8.230 nan 0.000 0.435 127 A N -1.182 121.679 122.820 0.068 0.000 1.898 127 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 127 A C 2.267 179.938 177.584 0.146 0.000 1.181 127 A CA 1.670 53.773 52.037 0.109 0.000 0.620 127 A CB -1.173 17.901 19.000 0.124 0.000 0.819 127 A HN 0.633 nan 8.150 nan 0.000 0.442 128 Y N 0.673 120.999 120.300 0.042 0.000 2.097 128 Y HA -0.185 4.365 4.550 -0.000 0.000 0.282 128 Y C 1.935 177.869 175.900 0.056 0.000 1.152 128 Y CA 1.962 60.127 58.100 0.107 0.000 1.136 128 Y CB -0.467 38.060 38.460 0.112 0.000 0.975 128 Y HN 0.194 nan 8.280 nan 0.000 0.498 129 L N -0.584 120.563 121.223 -0.126 0.000 2.187 129 L HA -0.249 4.091 4.340 -0.000 0.000 0.213 129 L C 2.242 178.779 176.870 -0.555 0.000 1.100 129 L CA 1.744 56.296 54.840 -0.481 0.000 0.765 129 L CB -0.831 40.877 42.059 -0.585 0.000 0.904 129 L HN 0.286 nan 8.230 nan 0.000 0.437 130 T N 0.011 114.465 114.554 -0.167 0.000 2.821 130 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 130 T C 1.883 176.642 174.700 0.098 0.000 1.046 130 T CA 1.045 63.201 62.100 0.093 0.000 1.139 130 T CB -0.051 68.937 68.868 0.200 0.000 0.871 130 T HN 0.247 nan 8.240 nan 0.000 0.454 131 L N 1.052 122.327 121.223 0.086 0.000 2.270 131 L HA 0.114 4.454 4.340 -0.000 0.000 0.210 131 L C 2.291 179.253 176.870 0.153 0.000 1.104 131 L CA 0.558 55.526 54.840 0.214 0.000 0.804 131 L CB -0.223 42.037 42.059 0.335 0.000 0.937 131 L HN 0.233 nan 8.230 nan 0.000 0.450 132 V N -4.761 115.112 119.914 -0.070 0.000 3.605 132 V HA 0.193 4.313 4.120 -0.000 0.000 0.284 132 V C 1.208 177.370 176.094 0.114 0.000 1.386 132 V CA 0.138 62.415 62.300 -0.038 0.000 1.053 132 V CB 0.733 32.327 31.823 -0.382 0.000 0.857 132 V HN 0.305 nan 8.190 nan 0.000 0.436 133 L N -2.365 118.836 121.223 -0.036 0.000 2.932 133 L HA 0.395 4.735 4.340 -0.000 0.000 0.168 133 L C 2.201 179.101 176.870 0.049 0.000 1.125 133 L CA 0.427 55.278 54.840 0.018 0.000 0.868 133 L CB 0.132 42.039 42.059 -0.253 0.000 1.496 133 L HN 0.127 nan 8.230 nan 0.000 0.519 134 F N 1.167 121.161 119.950 0.072 0.000 2.043 134 F HA -0.197 4.330 4.527 -0.000 0.000 0.297 134 F C 2.763 178.589 175.800 0.043 0.000 1.121 134 F CA 1.944 59.970 58.000 0.044 0.000 1.199 134 F CB -1.105 37.912 39.000 0.029 0.000 0.968 134 F HN 0.110 nan 8.300 nan 0.000 0.478 135 R N 0.411 121.065 120.500 0.257 0.000 2.080 135 R HA -0.152 4.188 4.340 -0.000 0.000 0.236 135 R C -0.527 175.859 176.300 0.144 0.000 1.137 135 R CA 1.901 58.115 56.100 0.191 0.000 0.943 135 R CB -1.504 28.927 30.300 0.218 0.000 0.846 135 R HN 0.144 nan 8.270 nan 0.000 0.431 136 P HA -0.162 nan 4.420 nan 0.000 0.216 136 P C 1.288 178.535 177.300 -0.088 0.000 1.153 136 P CA 1.268 64.424 63.100 0.093 0.000 0.858 136 P CB 0.030 31.785 31.700 0.092 0.000 0.789 137 V N -1.319 118.510 119.914 -0.140 0.000 2.427 137 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 137 V C 2.308 178.368 176.094 -0.058 0.000 1.051 137 V CA 1.751 63.945 62.300 -0.177 0.000 1.048 137 V CB -1.051 30.726 31.823 -0.078 0.000 0.666 137 V HN 0.133 nan 8.190 nan 0.000 0.456 138 M N -1.554 118.052 119.600 0.011 0.000 2.394 138 M HA -0.057 4.423 4.480 -0.000 0.000 0.264 138 M C 1.988 178.289 176.300 0.002 0.000 1.073 138 M CA 1.612 56.923 55.300 0.018 0.000 1.111 138 M CB -0.128 32.500 32.600 0.046 0.000 1.401 138 M HN 0.285 nan 8.290 nan 0.000 0.448 139 M N -1.436 118.166 119.600 0.004 0.000 2.492 139 M HA 0.159 4.639 4.480 -0.000 0.000 0.255 139 M C 1.024 177.364 176.300 0.068 0.000 1.139 139 M CA 0.580 55.868 55.300 -0.021 0.000 1.096 139 M CB 0.699 33.199 32.600 -0.167 0.000 1.360 139 M HN 0.467 nan 8.290 nan 0.000 0.480 140 G N 0.990 109.809 108.800 0.031 0.000 2.134 140 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.209 140 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.209 140 G C -0.099 174.772 174.900 -0.048 0.000 0.993 140 G CA -0.069 45.025 45.100 -0.010 0.000 0.669 140 G HN 0.776 nan 8.290 nan 0.000 0.519 141 A N -1.764 121.007 122.820 -0.081 0.000 2.583 141 A HA 0.574 4.894 4.320 -0.000 0.000 0.298 141 A C 0.102 177.540 177.584 -0.243 0.000 1.055 141 A CA 0.166 52.076 52.037 -0.213 0.000 0.714 141 A CB -0.081 18.794 19.000 -0.209 0.000 1.277 141 A HN 0.734 nan 8.150 nan 0.000 0.406 142 W N 1.602 122.857 121.300 -0.074 0.000 2.611 142 W HA 0.126 4.786 4.660 -0.000 0.000 0.251 142 W C 2.006 178.324 176.519 -0.336 0.000 1.265 142 W CA 1.026 58.277 57.345 -0.158 0.000 1.295 142 W CB 0.300 29.652 29.460 -0.181 0.000 1.129 142 W HN 0.939 nan 8.180 nan 0.000 0.630 143 G N -0.363 108.325 108.800 -0.187 0.000 2.470 143 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.220 143 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.220 143 G C 0.883 175.642 174.900 -0.235 0.000 1.121 143 G CA 0.644 45.563 45.100 -0.302 0.000 0.766 143 G HN 0.297 nan 8.290 nan 0.000 0.553 144 Y N 1.027 121.382 120.300 0.092 0.000 2.546 144 Y HA 0.476 5.026 4.550 -0.000 0.000 0.287 144 Y C 2.079 178.188 175.900 0.349 0.000 1.158 144 Y CA -0.780 57.457 58.100 0.229 0.000 1.307 144 Y CB -0.463 38.108 38.460 0.185 0.000 1.036 144 Y HN 0.252 nan 8.280 nan 0.000 0.532 145 A N 0.826 123.777 122.820 0.218 0.000 2.346 145 A HA 0.393 4.713 4.320 -0.000 0.000 0.255 145 A C -0.154 177.287 177.584 -0.238 0.000 1.113 145 A CA -0.431 51.642 52.037 0.060 0.000 0.798 145 A CB -0.367 18.626 19.000 -0.013 0.000 1.073 145 A HN 0.295 nan 8.150 nan 0.000 0.502 146 F N -0.859 118.676 119.950 -0.691 0.000 2.432 146 F HA 0.746 5.273 4.527 -0.000 0.000 0.329 146 F C -2.452 173.011 175.800 -0.561 0.000 1.076 146 F CA -3.150 54.105 58.000 -1.242 0.000 1.018 146 F CB 0.706 38.673 39.000 -1.721 0.000 1.201 146 F HN 0.307 nan 8.300 nan 0.000 0.489 147 P HA 0.122 nan 4.420 nan 0.000 0.276 147 P C -1.644 175.599 177.300 -0.095 0.000 1.244 147 P CA -0.186 62.664 63.100 -0.417 0.000 0.801 147 P CB 0.779 32.091 31.700 -0.647 0.000 1.006 148 Y N 0.423 120.693 120.300 -0.051 0.000 2.594 148 Y HA 0.608 5.158 4.550 0.000 0.000 0.342 148 Y C 1.197 177.055 175.900 -0.070 0.000 1.010 148 Y CA -0.528 57.550 58.100 -0.036 0.000 1.270 148 Y CB 0.441 38.862 38.460 -0.065 0.000 1.125 148 Y HN 0.531 nan 8.280 nan 0.000 0.513 149 G N 2.038 110.894 108.800 0.093 0.000 2.733 149 G HA2 0.358 4.318 3.960 -0.000 0.000 0.297 149 G HA3 0.358 4.318 3.960 -0.000 0.000 0.297 149 G C 0.088 175.023 174.900 0.059 0.000 1.452 149 G CA -0.778 44.364 45.100 0.071 0.000 0.940 149 G HN 0.209 nan 8.290 nan 0.000 0.547 150 I N -0.334 120.245 120.570 0.015 0.000 2.091 150 I HA -0.113 4.057 4.170 -0.000 0.000 0.239 150 I C 2.040 178.115 176.117 -0.071 0.000 1.061 150 I CA 1.723 62.947 61.300 -0.128 0.000 1.317 150 I CB -0.838 37.010 38.000 -0.254 0.000 1.031 150 I HN 0.737 nan 8.210 nan 0.000 0.401 151 W N 0.602 122.044 121.300 0.237 0.000 2.704 151 W HA -0.015 4.645 4.660 0.000 0.000 0.266 151 W C 2.656 179.298 176.519 0.205 0.000 1.266 151 W CA 0.990 58.454 57.345 0.200 0.000 1.377 151 W CB -0.991 28.551 29.460 0.136 0.000 1.082 151 W HN 0.146 nan 8.180 nan 0.000 0.608 152 T N -2.039 112.753 114.554 0.398 0.000 2.962 152 T HA -0.247 4.103 4.350 -0.000 0.000 0.270 152 T C 1.622 176.514 174.700 0.321 0.000 1.088 152 T CA 1.610 63.901 62.100 0.319 0.000 1.127 152 T CB -0.688 68.309 68.868 0.215 0.000 0.883 152 T HN 0.367 nan 8.240 nan 0.000 0.493 153 H N 1.052 120.226 119.070 0.173 0.000 2.512 153 H HA 0.233 4.789 4.556 -0.000 0.000 0.279 153 H C 1.935 177.406 175.328 0.238 0.000 0.999 153 H CA 0.287 56.457 56.048 0.202 0.000 1.283 153 H CB -0.566 29.298 29.762 0.169 0.000 1.421 153 H HN 0.345 nan 8.280 nan 0.000 0.554 154 L N 0.631 121.752 121.223 -0.170 0.000 2.131 154 L HA -0.099 4.241 4.340 -0.000 0.000 0.206 154 L C 1.980 178.908 176.870 0.096 0.000 1.087 154 L CA 1.164 55.916 54.840 -0.146 0.000 0.767 154 L CB -0.248 41.779 42.059 -0.053 0.000 0.917 154 L HN 0.141 nan 8.230 nan 0.000 0.441 155 D N -0.512 120.008 120.400 0.200 0.000 2.123 155 D HA -0.255 4.385 4.640 -0.000 0.000 0.196 155 D C 1.690 178.122 176.300 0.221 0.000 0.992 155 D CA 1.173 55.301 54.000 0.213 0.000 0.833 155 D CB -0.305 40.643 40.800 0.247 0.000 0.954 155 D HN 0.392 nan 8.370 nan 0.000 0.455 156 W N 1.495 122.856 121.300 0.102 0.000 2.338 156 W HA -0.226 4.434 4.660 0.000 0.000 0.304 156 W C 2.091 178.638 176.519 0.046 0.000 1.212 156 W CA 1.322 58.733 57.345 0.109 0.000 1.264 156 W CB -0.285 29.273 29.460 0.162 0.000 1.142 156 W HN -0.225 nan 8.180 nan 0.000 0.512 157 V N 0.017 120.061 119.914 0.217 0.000 2.295 157 V HA -0.344 3.776 4.120 -0.000 0.000 0.246 157 V C 2.492 178.466 176.094 -0.200 0.000 1.049 157 V CA 2.252 64.524 62.300 -0.047 0.000 1.024 157 V CB -1.438 30.396 31.823 0.019 0.000 0.648 157 V HN 0.335 nan 8.190 nan 0.000 0.447 158 S N 0.188 115.858 115.700 -0.050 0.000 2.356 158 S HA -0.204 4.266 4.470 -0.000 0.000 0.223 158 S C 1.902 176.546 174.600 0.074 0.000 1.032 158 S CA 1.851 60.069 58.200 0.029 0.000 1.005 158 S CB -0.427 62.860 63.200 0.146 0.000 0.867 158 S HN 0.668 nan 8.310 nan 0.000 0.449 159 N N 0.595 119.301 118.700 0.010 0.000 2.216 159 N HA -0.025 4.715 4.740 -0.000 0.000 0.183 159 N C 1.760 177.202 175.510 -0.114 0.000 1.017 159 N CA 1.553 54.605 53.050 0.003 0.000 0.861 159 N CB -1.023 37.464 38.487 0.000 0.000 0.986 159 N HN 0.407 nan 8.380 nan 0.000 0.428 160 T N 0.217 114.552 114.554 -0.365 0.000 2.777 160 T HA -0.047 4.303 4.350 -0.000 0.000 0.266 160 T C 1.928 176.492 174.700 -0.227 0.000 1.040 160 T CA 1.381 63.224 62.100 -0.427 0.000 1.141 160 T CB -0.582 67.683 68.868 -1.005 0.000 0.868 160 T HN 0.364 nan 8.240 nan 0.000 0.444 161 G N 0.083 108.640 108.800 -0.405 0.000 2.433 161 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 161 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 161 G C 1.173 176.049 174.900 -0.041 0.000 1.186 161 G CA 0.469 45.295 45.100 -0.457 0.000 0.779 161 G HN 0.468 nan 8.290 nan 0.000 0.543 162 Y N 1.518 121.836 120.300 0.029 0.000 2.497 162 Y HA -0.008 4.542 4.550 0.000 0.000 0.292 162 Y C 3.066 178.994 175.900 0.047 0.000 1.137 162 Y CA 1.169 59.309 58.100 0.067 0.000 1.285 162 Y CB -0.507 37.960 38.460 0.013 0.000 0.991 162 Y HN 0.106 nan 8.280 nan 0.000 0.556 163 T N -1.090 113.529 114.554 0.109 0.000 3.025 163 T HA -0.175 4.175 4.350 -0.000 0.000 0.270 163 T C 0.176 174.633 174.700 -0.406 0.000 1.126 163 T CA 1.261 63.250 62.100 -0.184 0.000 1.105 163 T CB -0.420 68.228 68.868 -0.367 0.000 0.884 163 T HN 0.388 nan 8.240 nan 0.000 0.522 164 Y N 0.156 120.589 120.300 0.222 0.000 2.715 164 Y HA 0.468 5.018 4.550 0.000 0.000 0.255 164 Y C 1.446 177.530 175.900 0.306 0.000 1.139 164 Y CA -0.470 57.789 58.100 0.266 0.000 1.151 164 Y CB 0.266 38.975 38.460 0.414 0.000 1.201 164 Y HN 0.263 nan 8.280 nan 0.000 0.556 165 G N 1.359 110.365 108.800 0.344 0.000 2.512 165 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.254 165 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.254 165 G C -0.472 174.642 174.900 0.357 0.000 1.199 165 G CA -0.271 45.023 45.100 0.323 0.000 0.941 165 G HN 0.347 nan 8.290 nan 0.000 0.569 166 N N 0.911 119.811 118.700 0.332 0.000 2.411 166 N HA 0.410 5.150 4.740 -0.000 0.000 0.259 166 N C 0.810 176.515 175.510 0.326 0.000 1.103 166 N CA -0.418 52.792 53.050 0.267 0.000 0.954 166 N CB 0.432 39.141 38.487 0.370 0.000 1.085 166 N HN 0.431 nan 8.380 nan 0.000 0.485 167 F N 3.253 123.158 119.950 -0.075 0.000 2.546 167 F HA -0.035 4.492 4.527 -0.000 0.000 0.298 167 F C 1.713 177.364 175.800 -0.249 0.000 1.120 167 F CA 1.003 58.913 58.000 -0.150 0.000 1.456 167 F CB -0.127 38.650 39.000 -0.372 0.000 1.088 167 F HN 0.749 nan 8.300 nan 0.000 0.572 168 H N -2.485 116.537 119.070 -0.080 0.000 2.460 168 H HA -0.237 4.319 4.556 -0.000 0.000 0.297 168 H C 1.357 176.490 175.328 -0.324 0.000 1.103 168 H CA 1.488 57.429 56.048 -0.178 0.000 1.292 168 H CB -0.145 29.499 29.762 -0.198 0.000 1.376 168 H HN 0.305 nan 8.280 nan 0.000 0.531 169 Y N 0.243 120.563 120.300 0.033 0.000 2.546 169 Y HA -0.057 4.493 4.550 0.000 0.000 0.287 169 Y C 1.140 176.988 175.900 -0.086 0.000 1.158 169 Y CA -0.220 57.968 58.100 0.147 0.000 1.307 169 Y CB 0.019 38.700 38.460 0.367 0.000 1.036 169 Y HN 0.143 nan 8.280 nan 0.000 0.532 170 N N 2.907 121.156 118.700 -0.753 0.000 2.438 170 N HA -0.029 4.711 4.740 -0.000 0.000 0.267 170 N C -1.671 173.288 175.510 -0.918 0.000 1.222 170 N CA -1.480 50.495 53.050 -1.792 0.000 0.930 170 N CB 1.016 38.096 38.487 -2.345 0.000 1.083 170 N HN 0.071 nan 8.380 nan 0.000 0.476 171 P HA -0.128 nan 4.420 nan 0.000 0.219 171 P C 0.616 177.691 177.300 -0.374 0.000 1.146 171 P CA 1.057 63.866 63.100 -0.484 0.000 0.808 171 P CB 0.224 31.438 31.700 -0.810 0.000 0.779 172 A N -1.067 121.483 122.820 -0.451 0.000 2.123 172 A HA -0.127 4.193 4.320 -0.000 0.000 0.214 172 A C 2.308 179.820 177.584 -0.120 0.000 1.152 172 A CA 0.619 52.536 52.037 -0.201 0.000 0.728 172 A CB -1.565 17.360 19.000 -0.125 0.000 0.814 172 A HN 0.213 nan 8.150 nan 0.000 0.464 173 H N -0.435 118.440 119.070 -0.326 0.000 2.395 173 H HA 0.049 4.605 4.556 0.000 0.000 0.299 173 H C 1.866 177.091 175.328 -0.170 0.000 1.070 173 H CA 1.665 57.588 56.048 -0.209 0.000 1.356 173 H CB -0.023 29.540 29.762 -0.333 0.000 1.401 173 H HN 0.455 nan 8.280 nan 0.000 0.524 174 M N 0.005 119.525 119.600 -0.133 0.000 2.132 174 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 174 M C 2.507 178.681 176.300 -0.210 0.000 1.065 174 M CA 1.309 56.506 55.300 -0.172 0.000 1.122 174 M CB -0.071 32.450 32.600 -0.131 0.000 1.365 174 M HN 0.203 nan 8.290 nan 0.000 0.411 175 I N 0.030 120.468 120.570 -0.220 0.000 2.179 175 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 175 I C 2.697 178.717 176.117 -0.162 0.000 1.088 175 I CA 1.253 62.376 61.300 -0.295 0.000 1.357 175 I CB -0.552 37.132 38.000 -0.527 0.000 1.051 175 I HN 0.253 nan 8.210 nan 0.000 0.409 176 A N 0.893 123.676 122.820 -0.062 0.000 1.948 176 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 176 A C 2.271 179.916 177.584 0.103 0.000 1.177 176 A CA 1.637 53.758 52.037 0.139 0.000 0.636 176 A CB -0.888 18.208 19.000 0.160 0.000 0.815 176 A HN 0.441 nan 8.150 nan 0.000 0.449 177 I N -0.495 119.979 120.570 -0.159 0.000 2.439 177 I HA -0.172 3.998 4.170 -0.000 0.000 0.251 177 I C 2.511 178.395 176.117 -0.389 0.000 1.139 177 I CA 1.103 62.177 61.300 -0.375 0.000 1.438 177 I CB -0.191 37.438 38.000 -0.619 0.000 1.085 177 I HN 0.223 nan 8.210 nan 0.000 0.427 178 S N 0.668 116.219 115.700 -0.248 0.000 2.368 178 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 178 S C 1.796 176.283 174.600 -0.189 0.000 1.030 178 S CA 1.425 59.492 58.200 -0.222 0.000 0.999 178 S CB -0.297 62.680 63.200 -0.373 0.000 0.844 178 S HN 0.285 nan 8.310 nan 0.000 0.459 179 F N 0.402 120.304 119.950 -0.079 0.000 2.234 179 F HA 0.083 4.610 4.527 0.000 0.000 0.299 179 F C 1.805 177.560 175.800 -0.075 0.000 1.087 179 F CA 0.564 58.516 58.000 -0.081 0.000 1.340 179 F CB -0.547 38.383 39.000 -0.115 0.000 1.031 179 F HN 0.134 nan 8.300 nan 0.000 0.500 180 F N -1.087 118.927 119.950 0.106 0.000 2.146 180 F HA -0.176 4.351 4.527 0.000 0.000 0.298 180 F C 2.222 178.136 175.800 0.191 0.000 1.096 180 F CA 1.158 59.203 58.000 0.075 0.000 1.275 180 F CB -0.865 38.095 39.000 -0.068 0.000 1.008 180 F HN -0.131 nan 8.300 nan 0.000 0.480 181 F N 0.179 120.247 119.950 0.197 0.000 2.186 181 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 181 F C 2.578 178.415 175.800 0.061 0.000 1.090 181 F CA 1.425 59.481 58.000 0.093 0.000 1.307 181 F CB -1.758 37.258 39.000 0.027 0.000 1.019 181 F HN -0.109 nan 8.300 nan 0.000 0.489 182 T N -0.740 113.953 114.554 0.233 0.000 2.812 182 T HA -0.171 4.179 4.350 -0.000 0.000 0.264 182 T C 1.779 176.556 174.700 0.128 0.000 1.042 182 T CA 1.382 63.555 62.100 0.122 0.000 1.140 182 T CB -0.484 68.402 68.868 0.031 0.000 0.870 182 T HN 0.179 nan 8.240 nan 0.000 0.445 183 N N 1.406 120.194 118.700 0.147 0.000 2.149 183 N HA -0.097 4.643 4.740 -0.000 0.000 0.188 183 N C 1.842 177.429 175.510 0.127 0.000 1.019 183 N CA 1.409 54.531 53.050 0.120 0.000 0.857 183 N CB -0.291 38.254 38.487 0.097 0.000 0.997 183 N HN 0.363 nan 8.380 nan 0.000 0.426 184 A N 0.580 123.500 122.820 0.166 0.000 1.898 184 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 184 A C 2.270 179.921 177.584 0.111 0.000 1.181 184 A CA 0.964 53.089 52.037 0.146 0.000 0.620 184 A CB -0.903 18.200 19.000 0.171 0.000 0.819 184 A HN 0.442 nan 8.150 nan 0.000 0.442 185 L N -0.475 120.811 121.223 0.105 0.000 1.989 185 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 185 L C 2.882 179.813 176.870 0.101 0.000 1.071 185 L CA 1.689 56.582 54.840 0.088 0.000 0.749 185 L CB -0.447 41.659 42.059 0.078 0.000 0.890 185 L HN 0.411 nan 8.230 nan 0.000 0.431 186 A N -0.462 122.414 122.820 0.094 0.000 1.940 186 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 186 A C 2.123 179.761 177.584 0.090 0.000 1.176 186 A CA 1.984 54.068 52.037 0.079 0.000 0.631 186 A CB -0.777 18.250 19.000 0.045 0.000 0.814 186 A HN 0.490 nan 8.150 nan 0.000 0.446 187 L N -0.562 120.718 121.223 0.094 0.000 2.056 187 L HA 0.021 4.361 4.340 -0.000 0.000 0.207 187 L C 2.714 179.653 176.870 0.115 0.000 1.078 187 L CA 1.981 56.887 54.840 0.110 0.000 0.749 187 L CB -0.675 41.444 42.059 0.101 0.000 0.901 187 L HN 0.330 nan 8.230 nan 0.000 0.433 188 A N -0.592 122.287 122.820 0.098 0.000 1.902 188 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 188 A C 2.234 179.873 177.584 0.092 0.000 1.181 188 A CA 1.935 54.020 52.037 0.081 0.000 0.623 188 A CB -0.799 18.243 19.000 0.071 0.000 0.818 188 A HN 0.480 nan 8.150 nan 0.000 0.443 189 L N -1.773 119.530 121.223 0.134 0.000 1.988 189 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 189 L C 2.688 179.653 176.870 0.159 0.000 1.071 189 L CA 1.847 56.803 54.840 0.193 0.000 0.744 189 L CB -0.865 41.368 42.059 0.290 0.000 0.893 189 L HN 0.624 nan 8.230 nan 0.000 0.433 190 H N 0.227 119.312 119.070 0.025 0.000 2.319 190 H HA -0.171 4.385 4.556 -0.000 0.000 0.297 190 H C 2.021 177.346 175.328 -0.006 0.000 1.097 190 H CA 1.825 57.852 56.048 -0.035 0.000 1.285 190 H CB -0.462 29.241 29.762 -0.099 0.000 1.368 190 H HN 0.258 nan 8.280 nan 0.000 0.495 191 G N -0.331 108.417 108.800 -0.087 0.000 2.421 191 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.216 191 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.216 191 G C 1.932 176.762 174.900 -0.116 0.000 1.171 191 G CA 1.070 46.090 45.100 -0.134 0.000 0.775 191 G HN 0.643 nan 8.290 nan 0.000 0.543 192 A N 0.060 122.850 122.820 -0.051 0.000 1.930 192 A HA 0.136 4.456 4.320 -0.000 0.000 0.217 192 A C 2.325 179.853 177.584 -0.094 0.000 1.175 192 A CA 1.513 53.517 52.037 -0.054 0.000 0.627 192 A CB -0.363 18.628 19.000 -0.015 0.000 0.815 192 A HN 0.359 nan 8.150 nan 0.000 0.443 193 L N -0.123 121.061 121.223 -0.066 0.000 1.961 193 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 193 L C 2.478 179.278 176.870 -0.116 0.000 1.072 193 L CA 1.973 56.772 54.840 -0.068 0.000 0.749 193 L CB -0.716 41.379 42.059 0.059 0.000 0.889 193 L HN 0.163 nan 8.230 nan 0.000 0.432 194 V N -0.216 119.596 119.914 -0.169 0.000 2.380 194 V HA -0.328 3.792 4.120 -0.000 0.000 0.251 194 V C 2.501 178.524 176.094 -0.118 0.000 1.063 194 V CA 2.031 64.238 62.300 -0.155 0.000 1.055 194 V CB -0.585 31.090 31.823 -0.247 0.000 0.657 194 V HN 0.429 nan 8.190 nan 0.000 0.455 195 L N 0.322 121.472 121.223 -0.122 0.000 2.209 195 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 195 L C 2.574 179.385 176.870 -0.099 0.000 1.094 195 L CA 1.422 56.205 54.840 -0.095 0.000 0.790 195 L CB -0.525 41.486 42.059 -0.081 0.000 0.932 195 L HN 0.538 nan 8.230 nan 0.000 0.447 196 S N -0.244 115.380 115.700 -0.127 0.000 2.481 196 S HA -0.006 4.464 4.470 -0.000 0.000 0.231 196 S C 1.930 176.448 174.600 -0.137 0.000 0.996 196 S CA 0.622 58.733 58.200 -0.148 0.000 0.942 196 S CB -0.003 63.057 63.200 -0.234 0.000 0.768 196 S HN 0.318 nan 8.310 nan 0.000 0.520 197 A N 1.331 124.080 122.820 -0.118 0.000 1.943 197 A HA 0.688 5.008 4.320 -0.000 0.000 0.213 197 A C 2.317 179.845 177.584 -0.093 0.000 1.181 197 A CA 0.802 52.777 52.037 -0.102 0.000 0.653 197 A CB -0.947 18.014 19.000 -0.065 0.000 0.833 197 A HN 0.737 nan 8.150 nan 0.000 0.451 198 A N -0.544 122.229 122.820 -0.078 0.000 2.072 198 A HA 0.103 4.423 4.320 -0.000 0.000 0.216 198 A C 0.777 178.324 177.584 -0.062 0.000 1.156 198 A CA 0.457 52.456 52.037 -0.064 0.000 0.701 198 A CB -0.064 18.904 19.000 -0.053 0.000 0.816 198 A HN 0.417 nan 8.150 nan 0.000 0.458 199 N N 1.036 119.695 118.700 -0.068 0.000 2.813 199 N HA 0.228 4.968 4.740 -0.000 0.000 0.282 199 N C -2.923 172.546 175.510 -0.068 0.000 1.748 199 N CA -0.816 52.198 53.050 -0.060 0.000 0.860 199 N CB 1.352 39.808 38.487 -0.052 0.000 1.204 199 N HN 0.362 nan 8.380 nan 0.000 0.490 200 P HA 0.093 nan 4.420 nan 0.000 0.293 200 P C -0.020 177.246 177.300 -0.057 0.000 1.298 200 P CA -0.187 62.867 63.100 -0.077 0.000 0.757 200 P CB 1.206 32.851 31.700 -0.092 0.000 1.262 201 E N -0.307 119.863 120.200 -0.049 0.000 2.437 201 E HA -0.034 4.316 4.350 -0.000 0.000 0.263 201 E C 0.482 177.063 176.600 -0.031 0.000 1.030 201 E CA 0.057 56.437 56.400 -0.034 0.000 0.934 201 E CB 0.197 29.882 29.700 -0.026 0.000 0.943 201 E HN 0.268 nan 8.360 nan 0.000 0.444 202 K N 1.008 121.393 120.400 -0.025 0.000 2.491 202 K HA -0.106 4.213 4.320 -0.000 0.000 0.279 202 K C 0.871 177.459 176.600 -0.020 0.000 1.026 202 K CA 1.111 57.385 56.287 -0.021 0.000 1.070 202 K CB -0.118 32.372 32.500 -0.017 0.000 0.887 202 K HN 0.748 nan 8.250 nan 0.000 0.481 203 G N 3.400 112.188 108.800 -0.021 0.000 2.299 203 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.237 203 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.237 203 G C -0.108 174.779 174.900 -0.022 0.000 1.027 203 G CA 0.029 45.118 45.100 -0.018 0.000 0.619 203 G HN 0.592 nan 8.290 nan 0.000 0.513 204 K N 1.537 121.920 120.400 -0.028 0.000 2.168 204 K HA 0.375 4.695 4.320 -0.000 0.000 0.258 204 K C 0.486 177.059 176.600 -0.045 0.000 1.010 204 K CA -0.215 56.051 56.287 -0.035 0.000 0.929 204 K CB 0.675 33.150 32.500 -0.042 0.000 0.998 204 K HN 0.544 nan 8.250 nan 0.000 0.479 205 E N 1.315 121.486 120.200 -0.049 0.000 2.390 205 E HA 0.018 4.368 4.350 -0.000 0.000 0.261 205 E C -0.022 176.526 176.600 -0.086 0.000 1.076 205 E CA -0.242 56.126 56.400 -0.054 0.000 0.905 205 E CB 0.561 30.235 29.700 -0.043 0.000 0.984 205 E HN 0.354 nan 8.360 nan 0.000 0.427 206 M N 2.528 122.082 119.600 -0.076 0.000 2.327 206 M HA -0.015 4.465 4.480 -0.000 0.000 0.353 206 M C 0.094 176.311 176.300 -0.139 0.000 1.539 206 M CA 0.286 55.532 55.300 -0.091 0.000 1.039 206 M CB 0.192 32.756 32.600 -0.060 0.000 1.967 206 M HN 0.354 nan 8.290 nan 0.000 0.459 207 R N 1.947 122.320 120.500 -0.212 0.000 2.919 207 R HA 0.296 4.636 4.340 -0.000 0.000 0.284 207 R C 0.151 176.362 176.300 -0.148 0.000 1.104 207 R CA 0.421 56.289 56.100 -0.387 0.000 1.207 207 R CB 0.470 30.516 30.300 -0.423 0.000 1.162 207 R HN 0.783 nan 8.270 nan 0.000 0.561 208 T N -2.841 111.725 114.554 0.019 0.000 2.910 208 T HA 0.425 4.775 4.350 -0.000 0.000 0.287 208 T C -2.020 172.781 174.700 0.169 0.000 1.050 208 T CA -1.783 60.404 62.100 0.145 0.000 1.011 208 T CB 1.889 70.877 68.868 0.201 0.000 1.195 208 T HN 0.359 nan 8.240 nan 0.000 0.540 209 P HA -0.033 nan 4.420 nan 0.000 0.222 209 P C 0.309 177.662 177.300 0.088 0.000 1.147 209 P CA 1.050 64.199 63.100 0.082 0.000 0.790 209 P CB -0.063 31.668 31.700 0.052 0.000 0.780 210 D N -0.592 119.861 120.400 0.089 0.000 2.117 210 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 210 D C 1.863 178.168 176.300 0.010 0.000 0.982 210 D CA 1.260 55.270 54.000 0.016 0.000 0.828 210 D CB -1.123 39.649 40.800 -0.047 0.000 0.967 210 D HN 0.335 nan 8.370 nan 0.000 0.464 211 H N 0.520 119.619 119.070 0.049 0.000 2.421 211 H HA 0.010 4.566 4.556 -0.000 0.000 0.298 211 H C 1.806 177.207 175.328 0.122 0.000 1.087 211 H CA 1.148 57.239 56.048 0.072 0.000 1.330 211 H CB 0.011 29.800 29.762 0.046 0.000 1.388 211 H HN 0.258 nan 8.280 nan 0.000 0.526 212 E N 0.064 120.395 120.200 0.219 0.000 2.072 212 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 212 E C 1.367 178.113 176.600 0.244 0.000 0.985 212 E CA 1.101 57.625 56.400 0.208 0.000 0.801 212 E CB 0.122 29.897 29.700 0.124 0.000 0.750 212 E HN 0.493 nan 8.360 nan 0.000 0.452 213 D N -0.233 120.251 120.400 0.139 0.000 2.149 213 D HA -0.064 4.576 4.640 -0.000 0.000 0.201 213 D C 1.904 178.269 176.300 0.108 0.000 0.972 213 D CA 1.013 55.066 54.000 0.089 0.000 0.835 213 D CB -0.166 40.641 40.800 0.012 0.000 0.966 213 D HN 0.065 nan 8.370 nan 0.000 0.476 214 T N 0.633 115.246 114.554 0.098 0.000 2.737 214 T HA -0.137 4.213 4.350 -0.000 0.000 0.265 214 T C 1.721 176.479 174.700 0.096 0.000 1.038 214 T CA 0.568 62.706 62.100 0.064 0.000 1.144 214 T CB -0.456 68.421 68.868 0.016 0.000 0.866 214 T HN 0.114 nan 8.240 nan 0.000 0.434 215 F N 1.068 121.055 119.950 0.061 0.000 2.091 215 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 215 F C 1.804 177.598 175.800 -0.009 0.000 1.103 215 F CA 1.221 59.242 58.000 0.034 0.000 1.228 215 F CB -0.530 38.505 39.000 0.058 0.000 0.984 215 F HN 0.101 nan 8.300 nan 0.000 0.477 216 F N 0.471 120.410 119.950 -0.019 0.000 2.259 216 F HA -0.043 4.484 4.527 0.000 0.000 0.298 216 F C 2.539 178.251 175.800 -0.146 0.000 1.088 216 F CA 1.323 59.257 58.000 -0.109 0.000 1.358 216 F CB -0.373 38.641 39.000 0.024 0.000 1.040 216 F HN -0.187 nan 8.300 nan 0.000 0.505 217 R N -0.025 120.506 120.500 0.052 0.000 2.066 217 R HA -0.150 4.190 4.340 -0.000 0.000 0.232 217 R C 1.830 178.091 176.300 -0.065 0.000 1.131 217 R CA 1.595 57.703 56.100 0.014 0.000 0.955 217 R CB -0.465 29.844 30.300 0.014 0.000 0.851 217 R HN 0.152 nan 8.270 nan 0.000 0.432 218 D N 0.584 120.904 120.400 -0.133 0.000 2.123 218 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 218 D C 1.769 177.927 176.300 -0.237 0.000 0.992 218 D CA 0.981 54.880 54.000 -0.168 0.000 0.833 218 D CB -0.088 40.597 40.800 -0.192 0.000 0.954 218 D HN 0.034 nan 8.370 nan 0.000 0.455 219 L N 0.196 121.176 121.223 -0.404 0.000 2.007 219 L HA -0.098 4.242 4.340 -0.000 0.000 0.205 219 L C 1.949 178.680 176.870 -0.231 0.000 1.073 219 L CA 1.380 55.963 54.840 -0.428 0.000 0.744 219 L CB -0.150 41.442 42.059 -0.779 0.000 0.898 219 L HN 0.071 nan 8.230 nan 0.000 0.435 220 V N -4.026 115.800 119.914 -0.147 0.000 3.380 220 V HA 0.573 4.693 4.120 -0.000 0.000 0.307 220 V C 1.144 177.279 176.094 0.069 0.000 1.434 220 V CA 0.187 62.482 62.300 -0.007 0.000 1.075 220 V CB -0.319 31.553 31.823 0.081 0.000 0.954 220 V HN 0.565 nan 8.190 nan 0.000 0.444 221 G N -0.102 108.730 108.800 0.053 0.000 2.143 221 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.248 221 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.248 221 G C -0.324 174.701 174.900 0.209 0.000 0.991 221 G CA 0.803 45.958 45.100 0.091 0.000 0.689 221 G HN 1.497 nan 8.290 nan 0.000 0.522 222 Y N -0.417 119.930 120.300 0.078 0.000 2.465 222 Y HA 0.558 5.108 4.550 -0.000 0.000 0.323 222 Y C -0.959 175.017 175.900 0.127 0.000 1.191 222 Y CA -0.531 57.618 58.100 0.082 0.000 1.082 222 Y CB 1.326 39.819 38.460 0.056 0.000 1.334 222 Y HN 0.554 nan 8.280 nan 0.000 0.449 223 S N 6.294 121.494 115.700 -0.833 0.000 2.502 223 S HA 0.449 4.919 4.470 -0.000 0.000 0.304 223 S C 0.322 174.308 174.600 -1.025 0.000 1.097 223 S CA -0.655 57.148 58.200 -0.662 0.000 1.045 223 S CB 1.026 64.066 63.200 -0.266 0.000 1.019 223 S HN 0.857 nan 8.310 nan 0.000 0.481 224 I N 4.154 124.330 120.570 -0.657 0.000 2.928 224 I HA 0.268 4.438 4.170 -0.000 0.000 0.266 224 I C 0.865 176.856 176.117 -0.209 0.000 1.234 224 I CA 1.251 62.347 61.300 -0.339 0.000 1.483 224 I CB -0.282 37.651 38.000 -0.111 0.000 1.097 224 I HN 0.986 nan 8.210 nan 0.000 0.455 225 G N -0.060 108.609 108.800 -0.219 0.000 2.675 225 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.686 225 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.686 225 G C 0.504 175.361 174.900 -0.072 0.000 1.215 225 G CA -0.110 44.921 45.100 -0.115 0.000 0.777 225 G HN 0.296 nan 8.290 nan 0.000 0.638 226 T N -0.733 113.813 114.554 -0.012 0.000 2.699 226 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 226 T C 2.454 177.226 174.700 0.120 0.000 1.036 226 T CA 2.381 64.517 62.100 0.060 0.000 1.147 226 T CB -0.110 68.809 68.868 0.086 0.000 0.862 226 T HN 1.435 nan 8.240 nan 0.000 0.446 227 L N 1.580 122.843 121.223 0.067 0.000 2.209 227 L HA 0.429 4.769 4.340 -0.000 0.000 0.207 227 L C 2.660 179.553 176.870 0.039 0.000 1.094 227 L CA 1.650 56.536 54.840 0.077 0.000 0.790 227 L CB -1.029 41.043 42.059 0.022 0.000 0.932 227 L HN 0.352 nan 8.230 nan 0.000 0.447 228 G N -0.074 108.721 108.800 -0.009 0.000 2.418 228 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 228 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 228 G C 1.562 176.413 174.900 -0.082 0.000 1.158 228 G CA 0.953 46.035 45.100 -0.030 0.000 0.771 228 G HN 0.406 nan 8.290 nan 0.000 0.545 229 I N 0.285 120.753 120.570 -0.169 0.000 2.567 229 I HA -0.060 4.110 4.170 -0.000 0.000 0.257 229 I C 2.236 178.087 176.117 -0.444 0.000 1.184 229 I CA 1.123 62.233 61.300 -0.317 0.000 1.451 229 I CB -0.175 37.575 38.000 -0.417 0.000 1.089 229 I HN 0.275 nan 8.210 nan 0.000 0.441 230 H N -0.876 118.074 119.070 -0.200 0.000 2.497 230 H HA 0.160 4.716 4.556 0.000 0.000 0.282 230 H C 2.243 177.501 175.328 -0.117 0.000 1.003 230 H CA 0.709 56.641 56.048 -0.194 0.000 1.307 230 H CB 0.073 29.736 29.762 -0.166 0.000 1.437 230 H HN 0.190 nan 8.280 nan 0.000 0.544 231 R N -0.094 120.408 120.500 0.005 0.000 2.090 231 R HA -0.065 4.275 4.340 -0.000 0.000 0.228 231 R C 1.860 178.149 176.300 -0.018 0.000 1.110 231 R CA 0.861 56.961 56.100 -0.000 0.000 0.973 231 R CB -0.209 30.093 30.300 0.002 0.000 0.869 231 R HN 0.166 nan 8.270 nan 0.000 0.440 232 L N 0.482 121.682 121.223 -0.040 0.000 2.017 232 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 232 L C 2.120 178.972 176.870 -0.030 0.000 1.073 232 L CA 2.129 56.953 54.840 -0.027 0.000 0.745 232 L CB -0.991 41.043 42.059 -0.041 0.000 0.894 232 L HN 0.185 nan 8.230 nan 0.000 0.432 233 G N -0.446 108.311 108.800 -0.072 0.000 2.446 233 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 233 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 233 G C 1.586 176.469 174.900 -0.029 0.000 1.168 233 G CA 0.977 46.044 45.100 -0.055 0.000 0.771 233 G HN 0.414 nan 8.290 nan 0.000 0.551 234 L N -0.141 121.068 121.223 -0.023 0.000 2.079 234 L HA 0.061 4.401 4.340 -0.000 0.000 0.210 234 L C 2.583 179.412 176.870 -0.068 0.000 1.081 234 L CA 1.457 56.284 54.840 -0.023 0.000 0.752 234 L CB -0.499 41.566 42.059 0.010 0.000 0.896 234 L HN 0.173 nan 8.230 nan 0.000 0.433 235 L N -1.219 119.970 121.223 -0.056 0.000 2.023 235 L HA -0.156 4.184 4.340 -0.000 0.000 0.205 235 L C 2.385 179.196 176.870 -0.098 0.000 1.073 235 L CA 1.621 56.411 54.840 -0.083 0.000 0.745 235 L CB -0.538 41.502 42.059 -0.031 0.000 0.900 235 L HN 0.220 nan 8.230 nan 0.000 0.435 236 L N -1.588 119.633 121.223 -0.004 0.000 2.043 236 L HA -0.288 4.052 4.340 -0.000 0.000 0.212 236 L C 2.548 179.375 176.870 -0.073 0.000 1.075 236 L CA 1.445 56.335 54.840 0.083 0.000 0.752 236 L CB -0.802 41.339 42.059 0.137 0.000 0.891 236 L HN 0.234 nan 8.230 nan 0.000 0.432 237 S N 0.119 115.759 115.700 -0.100 0.000 2.351 237 S HA -0.139 4.331 4.470 -0.000 0.000 0.220 237 S C 1.932 176.404 174.600 -0.213 0.000 1.035 237 S CA 1.303 59.412 58.200 -0.151 0.000 1.031 237 S CB -0.366 62.786 63.200 -0.079 0.000 0.928 237 S HN 0.303 nan 8.310 nan 0.000 0.433 238 L N 1.112 122.185 121.223 -0.250 0.000 2.191 238 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 238 L C 2.397 179.118 176.870 -0.249 0.000 1.103 238 L CA 0.789 55.410 54.840 -0.364 0.000 0.769 238 L CB -0.609 41.023 42.059 -0.711 0.000 0.908 238 L HN 0.272 nan 8.230 nan 0.000 0.438 239 S N 0.043 115.549 115.700 -0.324 0.000 2.377 239 S HA -0.042 4.428 4.470 -0.000 0.000 0.223 239 S C 2.266 176.714 174.600 -0.253 0.000 1.030 239 S CA 0.977 58.929 58.200 -0.414 0.000 0.970 239 S CB -0.089 62.499 63.200 -1.021 0.000 0.830 239 S HN 0.475 nan 8.310 nan 0.000 0.473 240 A N 1.117 123.743 122.820 -0.324 0.000 1.908 240 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 240 A C 2.251 179.738 177.584 -0.160 0.000 1.181 240 A CA 1.596 53.430 52.037 -0.337 0.000 0.627 240 A CB -0.786 17.564 19.000 -1.082 0.000 0.818 240 A HN 0.359 nan 8.150 nan 0.000 0.445 241 V N -1.564 118.285 119.914 -0.109 0.000 2.719 241 V HA -0.123 3.997 4.120 -0.000 0.000 0.252 241 V C 2.173 178.345 176.094 0.130 0.000 1.065 241 V CA 1.549 63.904 62.300 0.091 0.000 1.086 241 V CB -0.812 31.087 31.823 0.127 0.000 0.700 241 V HN 0.636 nan 8.190 nan 0.000 0.467 242 F N 0.417 120.353 119.950 -0.024 0.000 2.186 242 F HA -0.113 4.414 4.527 0.000 0.000 0.299 242 F C 1.870 177.532 175.800 -0.229 0.000 1.090 242 F CA 1.562 59.491 58.000 -0.119 0.000 1.307 242 F CB -0.242 38.618 39.000 -0.233 0.000 1.019 242 F HN 0.160 nan 8.300 nan 0.000 0.489 243 F N -0.237 119.665 119.950 -0.080 0.000 2.416 243 F HA -0.031 4.496 4.527 0.000 0.000 0.296 243 F C 2.559 178.309 175.800 -0.083 0.000 1.099 243 F CA 1.039 58.964 58.000 -0.126 0.000 1.427 243 F CB -0.978 38.038 39.000 0.026 0.000 1.079 243 F HN -0.137 nan 8.300 nan 0.000 0.536 244 S N 0.246 116.040 115.700 0.156 0.000 2.343 244 S HA -0.207 4.263 4.470 -0.000 0.000 0.219 244 S C 2.462 177.114 174.600 0.088 0.000 1.033 244 S CA 1.234 59.536 58.200 0.170 0.000 1.014 244 S CB -0.823 62.521 63.200 0.239 0.000 0.915 244 S HN 0.352 nan 8.310 nan 0.000 0.435 245 A N 1.129 123.953 122.820 0.008 0.000 1.948 245 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 245 A C 2.140 179.678 177.584 -0.077 0.000 1.177 245 A CA 1.605 53.627 52.037 -0.024 0.000 0.636 245 A CB -0.765 18.184 19.000 -0.086 0.000 0.815 245 A HN 0.401 nan 8.150 nan 0.000 0.449 246 L N 0.387 121.479 121.223 -0.218 0.000 2.005 246 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 246 L C 2.850 179.689 176.870 -0.050 0.000 1.072 246 L CA 2.400 57.116 54.840 -0.207 0.000 0.744 246 L CB -0.839 41.011 42.059 -0.349 0.000 0.895 246 L HN 0.697 nan 8.230 nan 0.000 0.433 247 C N -1.049 118.247 119.300 -0.006 0.000 2.401 247 C HA -0.166 4.294 4.460 -0.000 0.000 0.286 247 C C 2.432 177.482 174.990 0.100 0.000 1.332 247 C CA 0.700 59.705 59.018 -0.023 0.000 1.795 247 C CB -1.097 26.645 27.740 0.004 0.000 1.922 247 C HN 0.586 nan 8.230 nan 0.000 0.520 248 M N -0.213 119.479 119.600 0.153 0.000 2.486 248 M HA 0.214 4.694 4.480 -0.000 0.000 0.264 248 M C 1.978 178.381 176.300 0.171 0.000 1.125 248 M CA 0.712 56.139 55.300 0.212 0.000 1.144 248 M CB -0.938 31.796 32.600 0.224 0.000 1.353 248 M HN 0.436 nan 8.290 nan 0.000 0.466 249 I N 1.641 122.280 120.570 0.115 0.000 2.676 249 I HA -0.157 4.013 4.170 -0.000 0.000 0.259 249 I C 1.892 178.073 176.117 0.107 0.000 1.194 249 I CA 1.040 62.402 61.300 0.103 0.000 1.473 249 I CB -0.182 37.846 38.000 0.047 0.000 1.096 249 I HN 0.278 nan 8.210 nan 0.000 0.443 250 I N -3.606 117.038 120.570 0.123 0.000 3.860 250 I HA 0.176 4.346 4.170 -0.000 0.000 0.319 250 I C 0.209 176.479 176.117 0.254 0.000 1.279 250 I CA 0.037 61.437 61.300 0.168 0.000 1.220 250 I CB -0.633 37.460 38.000 0.154 0.000 1.027 250 I HN -0.122 nan 8.210 nan 0.000 0.428 251 T N 2.524 117.227 114.554 0.248 0.000 2.738 251 T HA 0.547 4.897 4.350 -0.000 0.000 0.298 251 T C 0.931 175.692 174.700 0.101 0.000 0.962 251 T CA 0.466 62.681 62.100 0.191 0.000 0.972 251 T CB 1.143 70.152 68.868 0.236 0.000 0.928 251 T HN 0.652 nan 8.240 nan 0.000 0.474 252 G N 2.928 111.814 108.800 0.144 0.000 2.218 252 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.216 252 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.216 252 G C 0.871 175.852 174.900 0.135 0.000 0.994 252 G CA 0.825 46.029 45.100 0.174 0.000 0.637 252 G HN 0.882 nan 8.290 nan 0.000 0.505 253 T N -1.147 113.510 114.554 0.171 0.000 3.518 253 T HA 0.398 4.748 4.350 -0.000 0.000 0.211 253 T C 2.481 177.319 174.700 0.230 0.000 0.940 253 T CA 1.230 63.424 62.100 0.157 0.000 1.307 253 T CB -0.520 68.410 68.868 0.104 0.000 1.392 253 T HN 0.977 nan 8.240 nan 0.000 0.382 254 I N -2.721 117.960 120.570 0.185 0.000 2.761 254 I HA 0.338 4.508 4.170 -0.000 0.000 0.261 254 I C 0.664 176.865 176.117 0.141 0.000 1.198 254 I CA -0.105 61.296 61.300 0.168 0.000 1.482 254 I CB 0.118 38.208 38.000 0.149 0.000 1.100 254 I HN 0.343 nan 8.210 nan 0.000 0.445 255 W N 2.559 123.796 121.300 -0.105 0.000 2.900 255 W HA 0.346 5.006 4.660 -0.000 0.000 0.336 255 W C -1.567 174.780 176.519 -0.286 0.000 1.064 255 W CA -0.941 56.168 57.345 -0.394 0.000 1.237 255 W CB 2.060 31.171 29.460 -0.581 0.000 1.391 255 W HN 0.138 nan 8.180 nan 0.000 0.468 256 F N 1.633 121.181 119.950 -0.671 0.000 2.859 256 F HA 0.374 4.901 4.527 -0.000 0.000 0.324 256 F C 0.014 175.595 175.800 -0.364 0.000 1.158 256 F CA -0.708 57.145 58.000 -0.245 0.000 1.147 256 F CB -0.393 38.528 39.000 -0.132 0.000 1.137 256 F HN -0.142 nan 8.300 nan 0.000 0.516 257 D N 0.448 120.239 120.400 -1.015 0.000 2.567 257 D HA 0.193 4.833 4.640 -0.000 0.000 0.275 257 D C -0.040 176.245 176.300 -0.024 0.000 1.195 257 D CA -0.307 53.361 54.000 -0.553 0.000 1.087 257 D CB 0.556 40.842 40.800 -0.855 0.000 1.165 257 D HN 0.033 nan 8.370 nan 0.000 0.609 258 Q N -0.041 119.844 119.800 0.141 0.000 2.311 258 Q HA -0.019 4.321 4.340 -0.000 0.000 0.272 258 Q C 0.779 177.096 176.000 0.528 0.000 1.012 258 Q CA 0.240 56.230 55.803 0.312 0.000 0.891 258 Q CB 0.756 29.628 28.738 0.224 0.000 1.201 258 Q HN 0.556 nan 8.270 nan 0.000 0.391 259 W N 1.929 123.541 121.300 0.521 0.000 2.388 259 W HA -0.161 4.499 4.660 -0.000 0.000 0.294 259 W C 2.035 178.776 176.519 0.369 0.000 1.212 259 W CA 0.639 58.180 57.345 0.327 0.000 1.271 259 W CB 0.081 29.599 29.460 0.097 0.000 1.126 259 W HN 0.539 nan 8.180 nan 0.000 0.535 260 V N 0.726 120.927 119.914 0.479 0.000 2.594 260 V HA -0.269 3.851 4.120 -0.000 0.000 0.253 260 V C 1.551 177.866 176.094 0.370 0.000 1.069 260 V CA 2.327 64.743 62.300 0.194 0.000 1.082 260 V CB -0.449 31.134 31.823 -0.400 0.000 0.680 260 V HN 0.057 nan 8.190 nan 0.000 0.469 261 D N -1.172 119.456 120.400 0.380 0.000 2.224 261 D HA -0.182 4.458 4.640 -0.000 0.000 0.205 261 D C 1.596 178.133 176.300 0.395 0.000 0.965 261 D CA 1.268 55.480 54.000 0.353 0.000 0.852 261 D CB -0.286 40.718 40.800 0.340 0.000 0.947 261 D HN 0.802 nan 8.370 nan 0.000 0.494 262 W N 0.481 121.884 121.300 0.171 0.000 2.364 262 W HA -0.194 4.466 4.660 -0.000 0.000 0.281 262 W C 1.189 177.678 176.519 -0.050 0.000 1.219 262 W CA 0.860 58.064 57.345 -0.236 0.000 1.220 262 W CB -0.515 28.461 29.460 -0.807 0.000 1.127 262 W HN -0.037 nan 8.180 nan 0.000 0.556 263 W N 0.546 121.964 121.300 0.198 0.000 2.961 263 W HA -0.007 4.653 4.660 -0.000 0.000 0.240 263 W C 2.228 178.593 176.519 -0.258 0.000 1.305 263 W CA 0.814 58.119 57.345 -0.067 0.000 1.465 263 W CB -0.593 28.945 29.460 0.131 0.000 1.135 263 W HN 0.002 nan 8.180 nan 0.000 0.688 264 Q N 0.119 119.928 119.800 0.015 0.000 2.297 264 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 264 Q C 2.180 178.127 176.000 -0.089 0.000 0.962 264 Q CA 1.415 57.214 55.803 -0.007 0.000 0.879 264 Q CB -0.669 28.102 28.738 0.054 0.000 0.947 264 Q HN 0.632 nan 8.270 nan 0.000 0.462 265 W N 0.115 121.305 121.300 -0.182 0.000 2.338 265 W HA -0.241 4.419 4.660 0.000 0.000 0.304 265 W C 1.480 177.951 176.519 -0.080 0.000 1.212 265 W CA 0.439 57.663 57.345 -0.202 0.000 1.264 265 W CB -1.229 28.001 29.460 -0.382 0.000 1.142 265 W HN 0.307 nan 8.180 nan 0.000 0.512 266 W N 2.297 122.769 121.300 -1.381 0.000 2.378 266 W HA -0.199 4.461 4.660 -0.000 0.000 0.313 266 W C 2.415 178.734 176.519 -0.333 0.000 1.197 266 W CA 2.565 59.162 57.345 -1.246 0.000 1.304 266 W CB -0.959 27.687 29.460 -1.356 0.000 1.148 266 W HN -0.153 nan 8.180 nan 0.000 0.494 267 V N 2.673 122.495 119.914 -0.153 0.000 2.626 267 V HA -0.205 3.915 4.120 -0.000 0.000 0.252 267 V C 2.077 178.149 176.094 -0.037 0.000 1.067 267 V CA 1.796 64.046 62.300 -0.084 0.000 1.081 267 V CB -0.486 31.332 31.823 -0.009 0.000 0.686 267 V HN -0.040 nan 8.190 nan 0.000 0.468 268 K N 0.418 120.756 120.400 -0.102 0.000 2.487 268 K HA 0.209 4.529 4.320 -0.000 0.000 0.192 268 K C 0.583 177.016 176.600 -0.280 0.000 1.027 268 K CA -0.025 56.190 56.287 -0.119 0.000 1.054 268 K CB -0.621 31.836 32.500 -0.071 0.000 0.824 268 K HN 0.448 nan 8.250 nan 0.000 0.510 269 L N 2.558 123.478 121.223 -0.506 0.000 2.584 269 L HA -0.043 4.297 4.340 -0.000 0.000 0.272 269 L C -1.202 174.981 176.870 -1.145 0.000 1.195 269 L CA -0.982 53.203 54.840 -1.091 0.000 0.920 269 L CB 0.018 40.854 42.059 -2.038 0.000 1.173 269 L HN -0.074 nan 8.230 nan 0.000 0.489 270 P HA -0.271 nan 4.420 nan 0.000 0.222 270 P C 1.169 178.273 177.300 -0.328 0.000 1.159 270 P CA 1.791 64.643 63.100 -0.414 0.000 0.920 270 P CB -0.118 31.473 31.700 -0.181 0.000 0.793 271 W N -0.760 120.290 121.300 -0.416 0.000 2.290 271 W HA -0.167 4.493 4.660 -0.000 0.000 0.318 271 W C 1.816 178.215 176.519 -0.201 0.000 1.248 271 W CA 1.509 58.623 57.345 -0.386 0.000 1.263 271 W CB -2.586 26.501 29.460 -0.620 0.000 1.147 271 W HN 0.330 nan 8.180 nan 0.000 0.494 272 W N -1.747 119.538 121.300 -0.024 0.000 2.870 272 W HA 0.730 5.390 4.660 -0.000 0.000 0.358 272 W C 1.719 178.158 176.519 -0.132 0.000 1.043 272 W CA -0.846 56.462 57.345 -0.061 0.000 1.692 272 W CB -1.442 27.979 29.460 -0.065 0.000 1.100 272 W HN -0.102 nan 8.180 nan 0.000 0.557 273 A N 1.484 124.341 122.820 0.062 0.000 2.194 273 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 273 A C 1.264 178.866 177.584 0.030 0.000 1.162 273 A CA 2.180 54.229 52.037 0.021 0.000 0.674 273 A CB -0.767 18.160 19.000 -0.121 0.000 0.789 273 A HN 0.570 nan 8.150 nan 0.000 0.470 274 N N -2.086 116.643 118.700 0.048 0.000 2.104 274 N HA 0.263 5.003 4.740 -0.000 0.000 0.227 274 N C -0.247 175.290 175.510 0.045 0.000 1.321 274 N CA -0.398 52.672 53.050 0.034 0.000 0.877 274 N CB 0.343 38.841 38.487 0.018 0.000 1.117 274 N HN 0.336 nan 8.380 nan 0.000 0.486 275 I N 3.923 124.538 120.570 0.074 0.000 2.989 275 I HA -0.050 4.120 4.170 -0.000 0.000 0.311 275 I C -1.581 174.562 176.117 0.042 0.000 1.221 275 I CA -0.782 60.559 61.300 0.068 0.000 1.449 275 I CB 0.040 38.103 38.000 0.105 0.000 1.325 275 I HN 0.055 nan 8.210 nan 0.000 0.557 276 P HA 0.245 nan 4.420 nan 0.000 0.275 276 P C 0.197 177.503 177.300 0.010 0.000 1.266 276 P CA 0.194 63.304 63.100 0.017 0.000 0.793 276 P CB 0.606 32.315 31.700 0.015 0.000 1.074 277 G N -1.309 107.493 108.800 0.004 0.000 2.804 277 G HA2 0.257 4.217 3.960 -0.000 0.000 0.230 277 G HA3 0.257 4.217 3.960 -0.000 0.000 0.230 277 G C 0.195 175.088 174.900 -0.011 0.000 1.386 277 G CA 0.139 45.238 45.100 -0.002 0.000 0.875 277 G HN 1.186 nan 8.290 nan 0.000 0.557 278 G N -1.958 106.832 108.800 -0.016 0.000 2.481 278 G HA2 0.088 4.048 3.960 -0.000 0.000 0.230 278 G HA3 0.088 4.048 3.960 -0.000 0.000 0.230 278 G C 0.768 175.652 174.900 -0.026 0.000 1.210 278 G CA 0.647 45.730 45.100 -0.029 0.000 0.936 278 G HN 1.648 nan 8.290 nan 0.000 0.583 279 I N 0.838 121.387 120.570 -0.034 0.000 3.883 279 I HA 0.183 4.353 4.170 -0.000 0.000 0.305 279 I C 0.991 177.095 176.117 -0.021 0.000 1.247 279 I CA 0.651 61.935 61.300 -0.026 0.000 1.350 279 I CB -0.302 37.680 38.000 -0.031 0.000 1.194 279 I HN 0.416 nan 8.210 nan 0.000 0.441 280 N N 1.936 120.619 118.700 -0.028 0.000 2.635 280 N HA 0.398 5.138 4.740 -0.000 0.000 0.307 280 N C 0.277 175.779 175.510 -0.014 0.000 1.433 280 N CA 0.189 53.228 53.050 -0.019 0.000 0.973 280 N CB 1.864 40.338 38.487 -0.022 0.000 1.304 280 N HN 0.267 nan 8.380 nan 0.000 0.507 281 G N 0.000 108.794 108.800 -0.011 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 281 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925