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 2uwt_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 0.000 177.514 177.584 -0.116 0.000 1.274 1 A CA 0.000 51.995 52.037 -0.071 0.000 0.836 1 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 2 L N 1.194 122.335 121.223 -0.137 0.000 2.362 2 L HA 0.595 4.935 4.340 0.000 0.000 0.275 2 L C -0.015 176.721 176.870 -0.222 0.000 0.998 2 L CA -0.357 54.370 54.840 -0.189 0.000 0.820 2 L CB 1.730 43.677 42.059 -0.186 0.000 1.270 2 L HN 0.336 nan 8.230 nan 0.000 0.415 3 L N 1.480 122.515 121.223 -0.313 0.000 2.516 3 L HA 0.001 4.341 4.340 0.000 0.000 0.288 3 L C 1.667 178.256 176.870 -0.469 0.000 1.246 3 L CA 0.441 54.996 54.840 -0.475 0.000 0.844 3 L CB 0.560 42.125 42.059 -0.824 0.000 1.106 3 L HN 0.957 nan 8.230 nan 0.000 0.509 4 S N 1.445 116.901 115.700 -0.407 0.000 2.419 4 S HA -0.210 4.260 4.470 0.000 0.000 0.235 4 S C 1.165 175.694 174.600 -0.119 0.000 1.019 4 S CA 1.416 59.501 58.200 -0.192 0.000 0.982 4 S CB -0.424 62.744 63.200 -0.054 0.000 0.789 4 S HN 0.650 nan 8.310 nan 0.000 0.490 5 F N 0.512 120.477 119.950 0.025 0.000 2.678 5 F HA 0.565 5.092 4.527 -0.000 0.000 0.305 5 F C 1.705 177.578 175.800 0.122 0.000 1.090 5 F CA -0.668 57.369 58.000 0.063 0.000 1.272 5 F CB -0.445 38.615 39.000 0.100 0.000 1.060 5 F HN 0.241 nan 8.300 nan 0.000 0.576 6 E N 1.456 121.613 120.200 -0.072 0.000 2.152 6 E HA -0.161 4.189 4.350 0.000 0.000 0.192 6 E C 2.369 179.012 176.600 0.072 0.000 0.983 6 E CA 0.618 57.045 56.400 0.045 0.000 0.818 6 E CB -0.094 29.485 29.700 -0.202 0.000 0.758 6 E HN 0.412 nan 8.360 nan 0.000 0.467 7 R N 1.067 121.547 120.500 -0.035 0.000 2.091 7 R HA -0.181 4.159 4.340 0.000 0.000 0.238 7 R C 2.299 178.555 176.300 -0.073 0.000 1.136 7 R CA 2.052 58.104 56.100 -0.081 0.000 0.959 7 R CB -0.193 30.058 30.300 -0.083 0.000 0.856 7 R HN 0.196 nan 8.270 nan 0.000 0.437 8 K N -1.136 119.194 120.400 -0.118 0.000 2.281 8 K HA -0.173 4.147 4.320 0.000 0.000 0.203 8 K C 1.160 177.602 176.600 -0.263 0.000 1.046 8 K CA 1.562 57.707 56.287 -0.237 0.000 0.938 8 K CB -0.254 32.020 32.500 -0.378 0.000 0.737 8 K HN 0.297 nan 8.250 nan 0.000 0.458 9 Y N 1.157 121.470 120.300 0.022 0.000 2.510 9 Y HA 0.186 4.736 4.550 0.000 0.000 0.273 9 Y C 0.832 176.772 175.900 0.068 0.000 1.119 9 Y CA -0.216 57.913 58.100 0.048 0.000 1.286 9 Y CB 0.323 38.825 38.460 0.069 0.000 1.061 9 Y HN -0.142 nan 8.280 nan 0.000 0.542 10 R N 1.963 122.528 120.500 0.108 0.000 4.556 10 R HA 0.161 4.501 4.340 0.000 0.000 0.197 10 R C -0.248 176.169 176.300 0.195 0.000 1.791 10 R CA -0.129 55.999 56.100 0.047 0.000 1.526 10 R CB -0.594 29.429 30.300 -0.461 0.000 1.410 10 R HN 0.099 nan 8.270 nan 0.000 0.826 11 V N -1.539 118.524 119.914 0.249 0.000 3.234 11 V HA 0.591 4.711 4.120 0.000 0.000 0.317 11 V C -2.268 173.982 176.094 0.261 0.000 1.081 11 V CA -2.649 59.771 62.300 0.199 0.000 1.037 11 V CB 1.055 32.953 31.823 0.126 0.000 1.148 11 V HN 0.150 nan 8.190 nan 0.000 0.453 12 P HA 0.613 nan 4.420 nan 0.000 0.274 12 P C 0.126 177.503 177.300 0.129 0.000 1.231 12 P CA 1.010 64.214 63.100 0.173 0.000 0.790 12 P CB 0.733 32.511 31.700 0.130 0.000 0.951 13 G N -0.568 108.300 108.800 0.112 0.000 2.459 13 G HA2 0.413 4.373 3.960 0.000 0.000 0.685 13 G HA3 0.413 4.373 3.960 0.000 0.000 0.685 13 G C 0.176 175.117 174.900 0.069 0.000 1.303 13 G CA 0.304 45.455 45.100 0.085 0.000 0.907 13 G HN 1.020 nan 8.290 nan 0.000 0.632 14 G N -1.652 107.190 108.800 0.070 0.000 2.238 14 G HA2 0.198 4.159 3.960 0.000 0.000 0.217 14 G HA3 0.198 4.159 3.960 0.000 0.000 0.217 14 G C 1.163 176.120 174.900 0.095 0.000 0.996 14 G CA 1.192 46.332 45.100 0.066 0.000 0.632 14 G HN 2.780 nan 8.290 nan 0.000 0.503 15 T N -0.276 114.348 114.554 0.117 0.000 2.900 15 T HA 0.553 4.903 4.350 0.000 0.000 0.307 15 T C 1.309 176.103 174.700 0.156 0.000 1.065 15 T CA 0.157 62.357 62.100 0.167 0.000 1.105 15 T CB 1.462 70.429 68.868 0.165 0.000 0.979 15 T HN 0.158 nan 8.240 nan 0.000 0.544 16 L N 2.118 123.473 121.223 0.220 0.000 2.357 16 L HA 0.420 4.760 4.340 0.000 0.000 0.211 16 L C 0.493 177.447 176.870 0.141 0.000 1.075 16 L CA 0.650 55.613 54.840 0.205 0.000 0.830 16 L CB -0.099 42.145 42.059 0.308 0.000 0.996 16 L HN 0.644 nan 8.230 nan 0.000 0.467 17 V N -1.391 118.579 119.914 0.094 0.000 2.760 17 V HA 0.659 4.779 4.120 0.000 0.000 0.309 17 V C 0.623 176.662 176.094 -0.092 0.000 1.077 17 V CA -0.122 62.100 62.300 -0.130 0.000 0.910 17 V CB 1.554 33.063 31.823 -0.524 0.000 1.008 17 V HN 0.375 nan 8.190 nan 0.000 0.424 18 G N 3.053 111.796 108.800 -0.094 0.000 2.159 18 G HA2 0.087 4.047 3.960 0.000 0.000 0.227 18 G HA3 0.087 4.047 3.960 0.000 0.000 0.227 18 G C 1.056 175.945 174.900 -0.017 0.000 0.986 18 G CA 0.540 45.623 45.100 -0.029 0.000 0.651 18 G HN 2.215 nan 8.290 nan 0.000 0.523 19 G N 1.147 109.948 108.800 0.001 0.000 2.651 19 G HA2 -0.402 3.558 3.960 0.000 0.000 0.315 19 G HA3 -0.402 3.558 3.960 0.000 0.000 0.315 19 G C 1.143 176.057 174.900 0.025 0.000 1.258 19 G CA 1.402 46.509 45.100 0.012 0.000 1.002 19 G HN 1.833 nan 8.290 nan 0.000 0.551 20 N N 0.869 119.573 118.700 0.007 0.000 2.398 20 N HA 0.173 4.913 4.740 0.000 0.000 0.188 20 N C 2.347 177.846 175.510 -0.019 0.000 1.122 20 N CA 0.604 53.670 53.050 0.025 0.000 0.866 20 N CB 0.233 38.745 38.487 0.041 0.000 0.970 20 N HN 0.545 nan 8.380 nan 0.000 0.462 21 L N -0.063 121.079 121.223 -0.135 0.000 2.051 21 L HA -0.173 4.167 4.340 0.000 0.000 0.214 21 L C 0.695 177.273 176.870 -0.487 0.000 1.076 21 L CA 1.935 56.537 54.840 -0.397 0.000 0.758 21 L CB -0.149 41.513 42.059 -0.662 0.000 0.890 21 L HN 0.199 nan 8.230 nan 0.000 0.433 22 F N -2.449 117.478 119.950 -0.037 0.000 2.735 22 F HA 0.170 4.697 4.527 0.000 0.000 0.308 22 F C 0.344 175.738 175.800 -0.677 0.000 1.112 22 F CA -0.802 56.980 58.000 -0.362 0.000 1.235 22 F CB 0.162 38.927 39.000 -0.393 0.000 1.027 22 F HN -0.142 nan 8.300 nan 0.000 0.528 23 D N 2.548 122.891 120.400 -0.095 0.000 2.498 23 D HA 0.205 4.845 4.640 0.000 0.000 0.229 23 D C -0.512 175.817 176.300 0.048 0.000 1.188 23 D CA 0.411 54.385 54.000 -0.043 0.000 1.028 23 D CB -0.436 40.428 40.800 0.107 0.000 1.087 23 D HN 0.192 nan 8.370 nan 0.000 0.510 24 F N -0.346 119.462 119.950 -0.237 0.000 2.926 24 F HA 0.596 5.123 4.527 -0.000 0.000 0.321 24 F C -1.424 174.239 175.800 -0.229 0.000 1.168 24 F CA -1.601 56.367 58.000 -0.054 0.000 0.890 24 F CB 0.824 39.884 39.000 0.100 0.000 1.357 24 F HN -0.113 nan 8.300 nan 0.000 0.468 25 W N 0.358 121.904 121.300 0.410 0.000 2.762 25 W HA 0.762 5.422 4.660 -0.000 0.000 0.355 25 W C -1.423 175.283 176.519 0.312 0.000 1.124 25 W CA -1.304 56.208 57.345 0.278 0.000 1.141 25 W CB 2.135 31.736 29.460 0.236 0.000 1.432 25 W HN 0.351 nan 8.180 nan 0.000 0.586 26 V N 1.823 122.034 119.914 0.494 0.000 2.398 26 V HA 0.471 4.591 4.120 0.000 0.000 0.282 26 V C 0.661 176.972 176.094 0.362 0.000 1.014 26 V CA 0.291 62.808 62.300 0.361 0.000 0.838 26 V CB 0.566 32.552 31.823 0.272 0.000 1.018 26 V HN 0.972 nan 8.190 nan 0.000 0.432 27 G N 7.644 116.590 108.800 0.244 0.000 2.583 27 G HA2 -0.217 3.743 3.960 0.000 0.000 0.292 27 G HA3 -0.217 3.743 3.960 0.000 0.000 0.292 27 G C -1.011 173.959 174.900 0.117 0.000 1.203 27 G CA 0.487 45.676 45.100 0.149 0.000 0.987 27 G HN 0.577 nan 8.290 nan 0.000 0.554 28 P HA 0.212 nan 4.420 nan 0.000 0.231 28 P C 0.452 177.791 177.300 0.063 0.000 1.168 28 P CA 0.507 63.543 63.100 -0.107 0.000 0.779 28 P CB 0.036 31.537 31.700 -0.332 0.000 0.844 29 F N 0.432 120.548 119.950 0.276 0.000 2.472 29 F HA 0.174 4.701 4.527 -0.000 0.000 0.364 29 F C 1.214 177.177 175.800 0.272 0.000 1.090 29 F CA -0.761 57.382 58.000 0.238 0.000 1.188 29 F CB -0.404 38.676 39.000 0.133 0.000 1.105 29 F HN -0.109 nan 8.300 nan 0.000 0.536 30 Y N 3.539 123.955 120.300 0.193 0.000 2.480 30 Y HA 0.271 4.821 4.550 -0.000 0.000 0.338 30 Y C 0.404 176.159 175.900 -0.243 0.000 1.220 30 Y CA -0.276 57.628 58.100 -0.327 0.000 1.430 30 Y CB 0.674 38.906 38.460 -0.381 0.000 1.311 30 Y HN 0.447 nan 8.280 nan 0.000 0.575 31 V N 3.609 122.706 119.914 -1.361 0.000 3.064 31 V HA 0.465 4.585 4.120 0.000 0.000 0.215 31 V C 0.945 176.370 176.094 -1.115 0.000 1.167 31 V CA 0.448 62.144 62.300 -1.007 0.000 1.286 31 V CB -0.999 30.277 31.823 -0.913 0.000 1.103 31 V HN 1.259 nan 8.190 nan 0.000 0.510 32 G N -0.531 107.554 108.800 -1.192 0.000 2.846 32 G HA2 -0.284 3.676 3.960 0.000 0.000 0.660 32 G HA3 -0.284 3.676 3.960 0.000 0.000 0.660 32 G C 0.039 174.698 174.900 -0.402 0.000 1.464 32 G CA 0.315 45.109 45.100 -0.510 0.000 0.891 32 G HN 0.538 nan 8.290 nan 0.000 0.552 33 F N 0.454 120.153 119.950 -0.419 0.000 2.120 33 F HA 0.024 4.552 4.527 0.000 0.000 0.300 33 F C 2.403 177.750 175.800 -0.754 0.000 1.095 33 F CA 2.726 60.244 58.000 -0.803 0.000 1.249 33 F CB -0.298 38.273 39.000 -0.715 0.000 0.995 33 F HN 0.338 nan 8.300 nan 0.000 0.480 34 F N 0.285 120.115 119.950 -0.199 0.000 2.502 34 F HA 0.111 4.638 4.527 -0.000 0.000 0.298 34 F C 2.576 178.257 175.800 -0.200 0.000 1.111 34 F CA 0.862 58.750 58.000 -0.186 0.000 1.445 34 F CB -1.383 37.638 39.000 0.035 0.000 1.081 34 F HN 0.041 nan 8.300 nan 0.000 0.558 35 G N 0.002 108.703 108.800 -0.165 0.000 2.402 35 G HA2 -0.147 3.813 3.960 0.000 0.000 0.216 35 G HA3 -0.147 3.813 3.960 0.000 0.000 0.216 35 G C 1.797 176.571 174.900 -0.210 0.000 1.162 35 G CA 1.036 46.024 45.100 -0.187 0.000 0.777 35 G HN 0.234 nan 8.290 nan 0.000 0.539 36 V N 1.609 121.252 119.914 -0.451 0.000 2.307 36 V HA -0.110 4.010 4.120 0.000 0.000 0.245 36 V C 3.329 179.211 176.094 -0.353 0.000 1.045 36 V CA 1.965 63.983 62.300 -0.470 0.000 1.024 36 V CB -0.912 30.398 31.823 -0.856 0.000 0.651 36 V HN 0.457 nan 8.190 nan 0.000 0.449 37 A N -0.080 122.409 122.820 -0.552 0.000 1.883 37 A HA -0.254 4.066 4.320 0.000 0.000 0.217 37 A C 2.407 180.027 177.584 0.060 0.000 1.186 37 A CA 2.673 54.498 52.037 -0.352 0.000 0.624 37 A CB -1.098 17.712 19.000 -0.317 0.000 0.822 37 A HN 0.503 nan 8.150 nan 0.000 0.444 38 T N -0.901 113.755 114.554 0.169 0.000 2.746 38 T HA -0.145 4.205 4.350 0.000 0.000 0.267 38 T C 1.612 176.433 174.700 0.201 0.000 1.039 38 T CA 1.595 63.869 62.100 0.291 0.000 1.142 38 T CB -0.413 68.677 68.868 0.370 0.000 0.866 38 T HN 0.490 nan 8.240 nan 0.000 0.444 39 F N 1.252 121.209 119.950 0.012 0.000 2.102 39 F HA -0.074 4.453 4.527 0.000 0.000 0.298 39 F C 1.897 177.677 175.800 -0.034 0.000 1.105 39 F CA 1.119 59.104 58.000 -0.025 0.000 1.239 39 F CB -0.492 38.470 39.000 -0.065 0.000 0.991 39 F HN 0.172 nan 8.300 nan 0.000 0.474 40 F N 0.098 119.980 119.950 -0.114 0.000 2.075 40 F HA -0.211 4.316 4.527 0.000 0.000 0.297 40 F C 1.916 177.535 175.800 -0.301 0.000 1.113 40 F CA 1.763 59.598 58.000 -0.275 0.000 1.218 40 F CB -1.033 37.740 39.000 -0.378 0.000 0.984 40 F HN -0.035 nan 8.300 nan 0.000 0.472 41 F N 0.871 120.651 119.950 -0.283 0.000 2.134 41 F HA -0.098 4.429 4.527 -0.000 0.000 0.299 41 F C 2.637 178.188 175.800 -0.416 0.000 1.097 41 F CA 1.290 59.055 58.000 -0.392 0.000 1.264 41 F CB -1.567 37.330 39.000 -0.173 0.000 1.001 41 F HN 0.116 nan 8.300 nan 0.000 0.479 42 A N -0.256 122.476 122.820 -0.146 0.000 1.898 42 A HA 0.028 4.348 4.320 0.000 0.000 0.216 42 A C 2.422 179.805 177.584 -0.336 0.000 1.181 42 A CA 1.598 53.497 52.037 -0.229 0.000 0.620 42 A CB -1.266 17.629 19.000 -0.175 0.000 0.819 42 A HN 0.286 nan 8.150 nan 0.000 0.442 43 A N -0.319 122.205 122.820 -0.494 0.000 1.877 43 A HA -0.040 4.280 4.320 0.000 0.000 0.216 43 A C 2.215 179.566 177.584 -0.389 0.000 1.186 43 A CA 1.439 53.157 52.037 -0.532 0.000 0.620 43 A CB -0.638 17.882 19.000 -0.800 0.000 0.822 43 A HN 0.485 nan 8.150 nan 0.000 0.443 44 L N -0.646 120.299 121.223 -0.463 0.000 1.989 44 L HA -0.165 4.175 4.340 0.000 0.000 0.211 44 L C 2.728 179.447 176.870 -0.252 0.000 1.071 44 L CA 1.706 56.316 54.840 -0.384 0.000 0.749 44 L CB -0.951 40.774 42.059 -0.556 0.000 0.890 44 L HN 0.487 nan 8.230 nan 0.000 0.431 45 G N 0.138 108.780 108.800 -0.264 0.000 2.513 45 G HA2 -0.325 3.635 3.960 0.000 0.000 0.219 45 G HA3 -0.325 3.635 3.960 0.000 0.000 0.219 45 G C 1.493 176.289 174.900 -0.174 0.000 1.160 45 G CA 1.290 46.254 45.100 -0.226 0.000 0.767 45 G HN 0.415 nan 8.290 nan 0.000 0.571 46 I N 0.337 120.800 120.570 -0.178 0.000 2.252 46 I HA -0.095 4.075 4.170 0.000 0.000 0.245 46 I C 2.651 178.737 176.117 -0.052 0.000 1.102 46 I CA 0.638 61.868 61.300 -0.116 0.000 1.385 46 I CB -0.142 37.780 38.000 -0.129 0.000 1.064 46 I HN 0.149 nan 8.210 nan 0.000 0.414 47 I N 0.292 120.818 120.570 -0.073 0.000 2.226 47 I HA -0.308 3.862 4.170 0.000 0.000 0.245 47 I C 2.369 178.527 176.117 0.069 0.000 1.100 47 I CA 1.492 62.783 61.300 -0.015 0.000 1.374 47 I CB -0.216 37.741 38.000 -0.072 0.000 1.057 47 I HN 0.189 nan 8.210 nan 0.000 0.413 48 L N 0.086 121.337 121.223 0.048 0.000 2.083 48 L HA -0.217 4.123 4.340 0.000 0.000 0.209 48 L C 2.482 179.412 176.870 0.099 0.000 1.083 48 L CA 1.369 56.288 54.840 0.133 0.000 0.752 48 L CB -0.467 41.621 42.059 0.047 0.000 0.899 48 L HN 0.222 nan 8.230 nan 0.000 0.433 49 I N 0.051 120.638 120.570 0.028 0.000 2.163 49 I HA -0.307 3.863 4.170 0.000 0.000 0.243 49 I C 2.799 178.949 176.117 0.055 0.000 1.085 49 I CA 1.324 62.635 61.300 0.018 0.000 1.347 49 I CB -0.433 37.560 38.000 -0.012 0.000 1.044 49 I HN 0.205 nan 8.210 nan 0.000 0.408 50 A N -0.097 122.799 122.820 0.126 0.000 1.933 50 A HA -0.254 4.066 4.320 0.000 0.000 0.218 50 A C 2.121 179.796 177.584 0.151 0.000 1.175 50 A CA 1.286 53.450 52.037 0.211 0.000 0.628 50 A CB -1.007 18.224 19.000 0.385 0.000 0.814 50 A HN 0.652 nan 8.150 nan 0.000 0.444 51 W N 0.852 122.135 121.300 -0.029 0.000 2.358 51 W HA -0.118 4.542 4.660 -0.000 0.000 0.303 51 W C 2.654 179.112 176.519 -0.101 0.000 1.208 51 W CA 1.177 58.489 57.345 -0.055 0.000 1.274 51 W CB -0.893 28.545 29.460 -0.036 0.000 1.138 51 W HN 0.322 nan 8.180 nan 0.000 0.515 52 S N 0.069 115.751 115.700 -0.029 0.000 2.383 52 S HA -0.175 4.295 4.470 0.000 0.000 0.229 52 S C 2.081 176.582 174.600 -0.166 0.000 1.030 52 S CA 1.924 60.025 58.200 -0.165 0.000 1.002 52 S CB -0.716 62.421 63.200 -0.105 0.000 0.829 52 S HN 0.243 nan 8.310 nan 0.000 0.467 53 A N 0.588 123.290 122.820 -0.197 0.000 1.902 53 A HA -0.023 4.297 4.320 0.000 0.000 0.217 53 A C 2.327 179.641 177.584 -0.449 0.000 1.181 53 A CA 1.770 53.593 52.037 -0.357 0.000 0.623 53 A CB -0.979 17.681 19.000 -0.566 0.000 0.818 53 A HN 0.444 nan 8.150 nan 0.000 0.443 54 V N 0.085 119.761 119.914 -0.396 0.000 2.358 54 V HA -0.227 3.893 4.120 0.000 0.000 0.246 54 V C 2.504 178.517 176.094 -0.135 0.000 1.047 54 V CA 1.938 64.079 62.300 -0.264 0.000 1.035 54 V CB -0.643 31.169 31.823 -0.017 0.000 0.658 54 V HN 0.584 nan 8.190 nan 0.000 0.452 55 L N -0.518 120.629 121.223 -0.126 0.000 2.201 55 L HA -0.167 4.173 4.340 0.000 0.000 0.212 55 L C 2.487 179.291 176.870 -0.111 0.000 1.105 55 L CA 1.411 56.173 54.840 -0.129 0.000 0.775 55 L CB -0.502 41.416 42.059 -0.235 0.000 0.913 55 L HN 0.384 nan 8.230 nan 0.000 0.440 56 Q N 0.488 120.217 119.800 -0.118 0.000 2.187 56 Q HA -0.027 4.313 4.340 0.000 0.000 0.199 56 Q C 1.185 177.140 176.000 -0.075 0.000 0.957 56 Q CA 0.873 56.635 55.803 -0.069 0.000 0.857 56 Q CB 0.347 29.063 28.738 -0.038 0.000 0.929 56 Q HN 0.495 nan 8.270 nan 0.000 0.453 57 G N 0.706 109.428 108.800 -0.130 0.000 2.164 57 G HA2 -0.204 3.756 3.960 0.000 0.000 0.212 57 G HA3 -0.204 3.756 3.960 0.000 0.000 0.212 57 G C -0.122 174.706 174.900 -0.121 0.000 1.031 57 G CA 0.443 45.474 45.100 -0.115 0.000 0.730 57 G HN 0.420 nan 8.290 nan 0.000 0.501 58 T N -2.234 112.198 114.554 -0.204 0.000 2.868 58 T HA 0.580 4.930 4.350 0.000 0.000 0.306 58 T C -0.370 174.161 174.700 -0.281 0.000 1.224 58 T CA -0.267 61.747 62.100 -0.143 0.000 1.012 58 T CB 1.112 69.970 68.868 -0.017 0.000 1.221 58 T HN 0.346 nan 8.240 nan 0.000 0.499 59 W N 1.603 122.932 121.300 0.048 0.000 2.870 59 W HA 0.410 5.070 4.660 -0.000 0.000 0.358 59 W C 0.999 177.545 176.519 0.045 0.000 1.043 59 W CA -0.669 56.702 57.345 0.043 0.000 1.692 59 W CB 0.624 30.106 29.460 0.036 0.000 1.100 59 W HN 0.470 nan 8.180 nan 0.000 0.557 60 N N 2.191 121.028 118.700 0.229 0.000 2.475 60 N HA 0.019 4.759 4.740 0.000 0.000 0.267 60 N C -1.711 173.895 175.510 0.160 0.000 1.169 60 N CA -0.710 52.447 53.050 0.178 0.000 0.947 60 N CB 1.652 40.225 38.487 0.144 0.000 1.061 60 N HN -0.135 nan 8.380 nan 0.000 0.466 61 P HA -0.075 nan 4.420 nan 0.000 0.218 61 P C 0.745 178.120 177.300 0.126 0.000 1.149 61 P CA 1.196 64.368 63.100 0.119 0.000 0.817 61 P CB 0.297 32.053 31.700 0.093 0.000 0.785 62 Q N -1.042 118.865 119.800 0.177 0.000 2.436 62 Q HA 0.012 4.352 4.340 0.000 0.000 0.209 62 Q C 1.642 177.818 176.000 0.294 0.000 0.965 62 Q CA 0.825 56.804 55.803 0.294 0.000 0.910 62 Q CB -0.227 28.735 28.738 0.373 0.000 0.980 62 Q HN 0.367 nan 8.270 nan 0.000 0.491 63 L N -0.576 120.760 121.223 0.189 0.000 2.609 63 L HA 0.206 4.546 4.340 0.000 0.000 0.230 63 L C 0.582 177.517 176.870 0.109 0.000 1.064 63 L CA -0.300 54.634 54.840 0.156 0.000 0.873 63 L CB 0.452 42.583 42.059 0.120 0.000 1.139 63 L HN 0.068 nan 8.230 nan 0.000 0.490 64 I N 0.614 121.232 120.570 0.080 0.000 2.668 64 I HA -0.067 4.103 4.170 0.000 0.000 0.285 64 I C 0.524 176.637 176.117 -0.007 0.000 1.168 64 I CA 0.923 62.238 61.300 0.026 0.000 1.424 64 I CB 0.539 38.555 38.000 0.026 0.000 1.377 64 I HN 0.009 nan 8.210 nan 0.000 0.560 65 S N 5.326 120.981 115.700 -0.076 0.000 2.546 65 S HA 0.649 5.119 4.470 0.000 0.000 0.272 65 S C -1.017 173.371 174.600 -0.353 0.000 1.140 65 S CA -0.640 57.394 58.200 -0.277 0.000 0.920 65 S CB 1.438 64.332 63.200 -0.511 0.000 1.083 65 S HN 0.248 nan 8.310 nan 0.000 0.476 66 V N 5.654 125.381 119.914 -0.311 0.000 2.376 66 V HA 0.472 4.592 4.120 0.000 0.000 0.287 66 V C -1.381 174.616 176.094 -0.162 0.000 1.015 66 V CA -0.581 61.647 62.300 -0.121 0.000 0.834 66 V CB 0.499 32.360 31.823 0.063 0.000 1.001 66 V HN 0.850 nan 8.190 nan 0.000 0.428 67 Y N 6.327 126.588 120.300 -0.065 0.000 2.334 67 Y HA 0.524 5.074 4.550 0.000 0.000 0.328 67 Y C -1.831 173.769 175.900 -0.499 0.000 1.130 67 Y CA -2.918 55.036 58.100 -0.243 0.000 1.163 67 Y CB 0.950 39.314 38.460 -0.160 0.000 1.207 67 Y HN 0.407 nan 8.280 nan 0.000 0.471 68 P HA 0.070 nan 4.420 nan 0.000 0.271 68 P C -2.611 174.401 177.300 -0.479 0.000 1.233 68 P CA -1.408 60.972 63.100 -1.200 0.000 0.789 68 P CB -0.052 30.673 31.700 -1.625 0.000 0.951 69 P HA -0.013 nan 4.420 nan 0.000 0.265 69 P C 0.023 177.274 177.300 -0.081 0.000 1.187 69 P CA 0.564 63.521 63.100 -0.237 0.000 0.766 69 P CB -0.027 31.582 31.700 -0.151 0.000 0.820 70 A N 3.203 126.063 122.820 0.067 0.000 2.475 70 A HA 0.022 4.342 4.320 0.000 0.000 0.239 70 A C 1.657 179.269 177.584 0.048 0.000 1.087 70 A CA -0.066 52.003 52.037 0.054 0.000 0.779 70 A CB -0.545 18.505 19.000 0.083 0.000 1.036 70 A HN 0.646 nan 8.150 nan 0.000 0.506 71 L N -0.060 121.103 121.223 -0.101 0.000 2.127 71 L HA -0.241 4.099 4.340 0.000 0.000 0.211 71 L C 2.300 179.105 176.870 -0.108 0.000 1.089 71 L CA 2.093 56.823 54.840 -0.183 0.000 0.757 71 L CB -0.746 41.156 42.059 -0.261 0.000 0.899 71 L HN 0.916 nan 8.230 nan 0.000 0.434 72 E N -0.826 119.307 120.200 -0.112 0.000 2.265 72 E HA -0.223 4.127 4.350 0.000 0.000 0.196 72 E C 1.650 178.118 176.600 -0.220 0.000 0.996 72 E CA 1.139 57.425 56.400 -0.191 0.000 0.832 72 E CB -0.329 29.202 29.700 -0.282 0.000 0.756 72 E HN 0.498 nan 8.360 nan 0.000 0.491 73 Y N 1.053 121.324 120.300 -0.048 0.000 2.571 73 Y HA 0.039 4.589 4.550 0.000 0.000 0.294 73 Y C 1.912 177.810 175.900 -0.003 0.000 1.141 73 Y CA 0.594 58.691 58.100 -0.004 0.000 1.308 73 Y CB -0.377 38.102 38.460 0.032 0.000 1.002 73 Y HN 0.178 nan 8.280 nan 0.000 0.551 74 G N 0.840 109.673 108.800 0.056 0.000 2.611 74 G HA2 -0.357 3.603 3.960 0.000 0.000 0.301 74 G HA3 -0.357 3.603 3.960 0.000 0.000 0.301 74 G C 0.426 175.254 174.900 -0.120 0.000 1.233 74 G CA 0.576 45.655 45.100 -0.036 0.000 0.993 74 G HN 0.267 nan 8.290 nan 0.000 0.553 75 L N 2.503 123.625 121.223 -0.167 0.000 2.848 75 L HA 0.510 4.850 4.340 0.000 0.000 0.240 75 L C 1.507 178.497 176.870 0.200 0.000 1.232 75 L CA 0.187 54.828 54.840 -0.331 0.000 1.031 75 L CB -0.326 41.500 42.059 -0.389 0.000 1.338 75 L HN 0.710 nan 8.230 nan 0.000 0.509 76 G N -0.904 108.069 108.800 0.287 0.000 2.705 76 G HA2 0.544 4.504 3.960 0.000 0.000 0.299 76 G HA3 0.544 4.504 3.960 0.000 0.000 0.299 76 G C -0.027 175.073 174.900 0.333 0.000 1.315 76 G CA -0.332 44.947 45.100 0.298 0.000 1.045 76 G HN 0.129 nan 8.290 nan 0.000 0.517 77 G N -1.523 107.395 108.800 0.197 0.000 2.636 77 G HA2 0.619 4.579 3.960 0.000 0.000 0.246 77 G HA3 0.619 4.579 3.960 0.000 0.000 0.246 77 G C -0.170 174.743 174.900 0.022 0.000 1.216 77 G CA 0.651 45.802 45.100 0.085 0.000 0.854 77 G HN 1.245 nan 8.290 nan 0.000 0.572 78 A N 1.133 123.863 122.820 -0.149 0.000 2.498 78 A HA 0.839 5.159 4.320 0.000 0.000 0.298 78 A C -2.693 174.751 177.584 -0.233 0.000 1.075 78 A CA -1.411 50.389 52.037 -0.394 0.000 0.714 78 A CB 1.470 19.972 19.000 -0.831 0.000 1.299 78 A HN 0.524 nan 8.150 nan 0.000 0.407 79 P HA 0.062 nan 4.420 nan 0.000 0.265 79 P C 0.829 178.020 177.300 -0.181 0.000 1.187 79 P CA -0.236 62.792 63.100 -0.121 0.000 0.766 79 P CB 0.342 32.002 31.700 -0.067 0.000 0.820 80 L N 3.407 124.526 121.223 -0.173 0.000 2.021 80 L HA -0.246 4.094 4.340 0.000 0.000 0.215 80 L C 2.253 178.951 176.870 -0.288 0.000 1.074 80 L CA 2.517 57.209 54.840 -0.247 0.000 0.760 80 L CB -1.958 39.907 42.059 -0.322 0.000 0.889 80 L HN 0.480 nan 8.230 nan 0.000 0.433 81 A N -1.743 120.919 122.820 -0.264 0.000 2.206 81 A HA -0.062 4.258 4.320 0.000 0.000 0.211 81 A C 1.515 178.999 177.584 -0.166 0.000 1.158 81 A CA 0.758 52.652 52.037 -0.239 0.000 0.761 81 A CB -0.293 18.588 19.000 -0.199 0.000 0.801 81 A HN 0.375 nan 8.150 nan 0.000 0.473 82 K N -1.337 118.959 120.400 -0.175 0.000 2.934 82 K HA 0.418 4.738 4.320 0.000 0.000 0.210 82 K C 0.618 177.056 176.600 -0.269 0.000 1.122 82 K CA 0.452 56.636 56.287 -0.172 0.000 1.033 82 K CB 0.627 33.053 32.500 -0.124 0.000 0.779 82 K HN 0.396 nan 8.250 nan 0.000 0.459 83 G N -0.597 108.076 108.800 -0.211 0.000 2.336 83 G HA2 -0.224 3.736 3.960 0.000 0.000 0.194 83 G HA3 -0.224 3.736 3.960 0.000 0.000 0.194 83 G C 0.983 175.792 174.900 -0.151 0.000 0.999 83 G CA -0.155 44.818 45.100 -0.212 0.000 0.669 83 G HN 0.411 nan 8.290 nan 0.000 0.482 84 G N 0.785 109.472 108.800 -0.188 0.000 2.403 84 G HA2 0.149 4.109 3.960 0.000 0.000 0.216 84 G HA3 0.149 4.109 3.960 0.000 0.000 0.216 84 G C 1.811 176.638 174.900 -0.121 0.000 1.154 84 G CA 1.213 46.220 45.100 -0.156 0.000 0.784 84 G HN 0.537 nan 8.290 nan 0.000 0.538 85 L N -1.199 119.943 121.223 -0.134 0.000 2.046 85 L HA -0.032 4.308 4.340 0.000 0.000 0.208 85 L C 2.575 179.406 176.870 -0.065 0.000 1.077 85 L CA 1.203 55.969 54.840 -0.123 0.000 0.747 85 L CB -0.322 41.628 42.059 -0.182 0.000 0.896 85 L HN 0.460 nan 8.230 nan 0.000 0.432 86 W N 0.909 122.080 121.300 -0.215 0.000 2.335 86 W HA -0.270 4.390 4.660 0.000 0.000 0.311 86 W C 2.641 179.008 176.519 -0.253 0.000 1.213 86 W CA 1.716 58.920 57.345 -0.235 0.000 1.274 86 W CB -0.106 29.157 29.460 -0.329 0.000 1.148 86 W HN 0.125 nan 8.180 nan 0.000 0.498 87 Q N -0.184 119.630 119.800 0.022 0.000 2.096 87 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 87 Q C 2.157 177.948 176.000 -0.349 0.000 0.982 87 Q CA 2.173 57.838 55.803 -0.230 0.000 0.850 87 Q CB -0.447 28.134 28.738 -0.262 0.000 0.901 87 Q HN 0.448 nan 8.270 nan 0.000 0.422 88 I N 0.124 120.551 120.570 -0.238 0.000 2.333 88 I HA -0.224 3.946 4.170 0.000 0.000 0.246 88 I C 2.113 178.081 176.117 -0.249 0.000 1.106 88 I CA 0.773 61.955 61.300 -0.198 0.000 1.411 88 I CB -0.160 37.775 38.000 -0.108 0.000 1.082 88 I HN 0.165 nan 8.210 nan 0.000 0.420 89 I N 0.560 120.969 120.570 -0.269 0.000 2.264 89 I HA -0.304 3.866 4.170 0.000 0.000 0.248 89 I C 2.487 178.347 176.117 -0.428 0.000 1.111 89 I CA 1.550 62.667 61.300 -0.305 0.000 1.382 89 I CB -0.633 37.226 38.000 -0.235 0.000 1.060 89 I HN 0.254 nan 8.210 nan 0.000 0.418 90 T N 1.043 115.264 114.554 -0.555 0.000 2.777 90 T HA -0.090 4.260 4.350 0.000 0.000 0.266 90 T C 1.910 176.348 174.700 -0.437 0.000 1.040 90 T CA 1.281 63.031 62.100 -0.583 0.000 1.141 90 T CB -0.231 68.030 68.868 -1.011 0.000 0.868 90 T HN 0.238 nan 8.240 nan 0.000 0.444 91 I N 0.722 121.059 120.570 -0.387 0.000 2.208 91 I HA -0.211 3.959 4.170 0.000 0.000 0.245 91 I C 2.659 178.540 176.117 -0.394 0.000 1.097 91 I CA 0.845 61.956 61.300 -0.314 0.000 1.363 91 I CB -0.438 37.440 38.000 -0.204 0.000 1.051 91 I HN 0.334 nan 8.210 nan 0.000 0.413 92 C N 0.553 119.641 119.300 -0.352 0.000 2.432 92 C HA -0.159 4.301 4.460 0.000 0.000 0.277 92 C C 3.215 177.861 174.990 -0.574 0.000 1.249 92 C CA 0.931 59.742 59.018 -0.345 0.000 1.725 92 C CB -1.274 26.316 27.740 -0.251 0.000 2.028 92 C HN 0.612 nan 8.230 nan 0.000 0.477 93 A N 0.238 122.653 122.820 -0.676 0.000 1.892 93 A HA -0.229 4.091 4.320 0.000 0.000 0.218 93 A C 2.181 178.900 177.584 -1.442 0.000 1.188 93 A CA 2.746 54.111 52.037 -1.121 0.000 0.631 93 A CB -1.223 17.149 19.000 -1.047 0.000 0.822 93 A HN 0.593 nan 8.150 nan 0.000 0.447 94 T N -0.366 113.694 114.554 -0.822 0.000 2.708 94 T HA -0.029 4.321 4.350 0.000 0.000 0.266 94 T C 1.991 176.362 174.700 -0.548 0.000 1.037 94 T CA 1.483 63.273 62.100 -0.518 0.000 1.146 94 T CB -0.718 67.990 68.868 -0.266 0.000 0.865 94 T HN 0.606 nan 8.240 nan 0.000 0.435 95 G N 1.134 109.438 108.800 -0.828 0.000 2.440 95 G HA2 -0.082 3.878 3.960 0.000 0.000 0.218 95 G HA3 -0.082 3.878 3.960 0.000 0.000 0.218 95 G C 1.826 176.292 174.900 -0.724 0.000 1.154 95 G CA 0.972 45.286 45.100 -1.310 0.000 0.767 95 G HN 0.583 nan 8.290 nan 0.000 0.552 96 A N 0.548 123.044 122.820 -0.541 0.000 1.877 96 A HA 0.137 4.457 4.320 0.000 0.000 0.216 96 A C 2.170 179.845 177.584 0.151 0.000 1.186 96 A CA 1.538 53.524 52.037 -0.084 0.000 0.620 96 A CB -0.504 18.381 19.000 -0.191 0.000 0.822 96 A HN 0.245 nan 8.150 nan 0.000 0.443 97 F N 0.019 119.938 119.950 -0.050 0.000 2.102 97 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 97 F C 2.550 178.439 175.800 0.149 0.000 1.105 97 F CA 0.759 58.796 58.000 0.061 0.000 1.239 97 F CB -1.358 37.545 39.000 -0.162 0.000 0.991 97 F HN 0.024 nan 8.300 nan 0.000 0.474 98 V N -0.560 119.461 119.914 0.177 0.000 2.307 98 V HA -0.256 3.864 4.120 0.000 0.000 0.245 98 V C 2.416 178.594 176.094 0.139 0.000 1.045 98 V CA 1.979 64.337 62.300 0.095 0.000 1.024 98 V CB -1.048 30.776 31.823 0.002 0.000 0.651 98 V HN 0.293 nan 8.190 nan 0.000 0.449 99 S N -1.088 114.740 115.700 0.214 0.000 2.365 99 S HA -0.282 4.188 4.470 0.000 0.000 0.225 99 S C 1.631 176.430 174.600 0.331 0.000 1.039 99 S CA 1.964 60.362 58.200 0.330 0.000 1.033 99 S CB -0.512 62.969 63.200 0.470 0.000 0.887 99 S HN 0.766 nan 8.310 nan 0.000 0.447 100 W N 2.148 123.583 121.300 0.225 0.000 2.338 100 W HA -0.182 4.478 4.660 0.000 0.000 0.304 100 W C 2.495 179.148 176.519 0.225 0.000 1.212 100 W CA 1.436 58.916 57.345 0.225 0.000 1.264 100 W CB -0.551 29.065 29.460 0.261 0.000 1.142 100 W HN 0.364 nan 8.180 nan 0.000 0.512 101 A N 0.143 123.283 122.820 0.534 0.000 1.933 101 A HA -0.184 4.136 4.320 0.000 0.000 0.218 101 A C 1.850 179.470 177.584 0.061 0.000 1.175 101 A CA 1.437 53.698 52.037 0.373 0.000 0.628 101 A CB -0.971 18.220 19.000 0.317 0.000 0.814 101 A HN 0.227 nan 8.150 nan 0.000 0.444 102 L N -0.413 120.743 121.223 -0.112 0.000 2.179 102 L HA 0.018 4.358 4.340 0.000 0.000 0.208 102 L C 2.435 179.160 176.870 -0.241 0.000 1.096 102 L CA 1.791 56.385 54.840 -0.409 0.000 0.779 102 L CB -1.018 40.375 42.059 -1.111 0.000 0.922 102 L HN 0.563 nan 8.230 nan 0.000 0.443 103 R N -0.048 120.413 120.500 -0.064 0.000 2.075 103 R HA -0.153 4.187 4.340 0.000 0.000 0.232 103 R C 1.988 178.274 176.300 -0.023 0.000 1.126 103 R CA 1.376 57.514 56.100 0.063 0.000 0.963 103 R CB -0.045 30.261 30.300 0.010 0.000 0.858 103 R HN 0.389 nan 8.270 nan 0.000 0.435 104 E N -0.044 120.097 120.200 -0.098 0.000 2.085 104 E HA -0.185 4.165 4.350 0.000 0.000 0.194 104 E C 1.985 178.602 176.600 0.029 0.000 0.994 104 E CA 1.654 58.022 56.400 -0.053 0.000 0.801 104 E CB 0.014 29.710 29.700 -0.007 0.000 0.743 104 E HN 0.188 nan 8.360 nan 0.000 0.453 105 V N 1.426 121.351 119.914 0.019 0.000 2.343 105 V HA -0.268 3.852 4.120 0.000 0.000 0.247 105 V C 2.106 178.258 176.094 0.097 0.000 1.051 105 V CA 1.856 64.175 62.300 0.032 0.000 1.036 105 V CB -0.448 31.284 31.823 -0.152 0.000 0.654 105 V HN 0.251 nan 8.190 nan 0.000 0.451 106 E N -0.166 120.074 120.200 0.068 0.000 2.058 106 E HA -0.219 4.131 4.350 0.000 0.000 0.194 106 E C 2.195 178.753 176.600 -0.069 0.000 0.997 106 E CA 1.662 58.106 56.400 0.073 0.000 0.801 106 E CB -0.226 29.596 29.700 0.205 0.000 0.746 106 E HN 0.567 nan 8.360 nan 0.000 0.450 107 I N 0.722 121.217 120.570 -0.124 0.000 2.208 107 I HA -0.346 3.824 4.170 0.000 0.000 0.245 107 I C 2.561 178.642 176.117 -0.060 0.000 1.097 107 I CA 0.747 61.929 61.300 -0.196 0.000 1.363 107 I CB -0.359 37.560 38.000 -0.135 0.000 1.051 107 I HN 0.257 nan 8.210 nan 0.000 0.413 108 C N 0.527 119.852 119.300 0.041 0.000 2.401 108 C HA -0.183 4.277 4.460 0.000 0.000 0.276 108 C C 2.939 177.964 174.990 0.057 0.000 1.233 108 C CA 1.031 60.100 59.018 0.086 0.000 1.753 108 C CB -1.292 26.600 27.740 0.252 0.000 2.029 108 C HN 0.431 nan 8.230 nan 0.000 0.478 109 R N 0.562 121.128 120.500 0.110 0.000 2.073 109 R HA -0.088 4.252 4.340 0.000 0.000 0.229 109 R C 2.342 178.666 176.300 0.039 0.000 1.120 109 R CA 1.060 57.214 56.100 0.091 0.000 0.967 109 R CB -0.272 30.113 30.300 0.142 0.000 0.862 109 R HN 0.523 nan 8.270 nan 0.000 0.436 110 K N 0.786 121.187 120.400 0.002 0.000 2.057 110 K HA -0.092 4.228 4.320 0.000 0.000 0.207 110 K C 1.620 178.251 176.600 0.051 0.000 1.049 110 K CA 1.172 57.464 56.287 0.008 0.000 0.931 110 K CB 0.048 32.502 32.500 -0.076 0.000 0.714 110 K HN 0.162 nan 8.250 nan 0.000 0.440 111 L N -0.076 121.162 121.223 0.025 0.000 2.599 111 L HA 0.091 4.431 4.340 0.000 0.000 0.230 111 L C 0.883 177.771 176.870 0.029 0.000 1.141 111 L CA 0.425 55.286 54.840 0.034 0.000 0.877 111 L CB 0.058 42.100 42.059 -0.029 0.000 1.009 111 L HN 0.505 nan 8.230 nan 0.000 0.447 112 G N 1.829 110.636 108.800 0.012 0.000 2.249 112 G HA2 -0.305 3.655 3.960 0.000 0.000 0.273 112 G HA3 -0.305 3.655 3.960 0.000 0.000 0.273 112 G C 0.293 175.162 174.900 -0.051 0.000 1.036 112 G CA 0.800 45.892 45.100 -0.014 0.000 0.824 112 G HN 0.525 nan 8.290 nan 0.000 0.504 113 I N -2.318 118.211 120.570 -0.068 0.000 2.924 113 I HA 0.875 5.045 4.170 0.000 0.000 0.316 113 I C 0.967 176.996 176.117 -0.147 0.000 1.014 113 I CA -0.862 60.388 61.300 -0.083 0.000 1.106 113 I CB 1.329 39.295 38.000 -0.056 0.000 1.311 113 I HN 0.157 nan 8.210 nan 0.000 0.502 114 G N 1.335 110.086 108.800 -0.081 0.000 2.594 114 G HA2 0.129 4.089 3.960 0.000 0.000 0.243 114 G HA3 0.129 4.089 3.960 0.000 0.000 0.243 114 G C -0.468 174.487 174.900 0.091 0.000 1.229 114 G CA -0.292 44.797 45.100 -0.018 0.000 0.843 114 G HN 0.684 nan 8.290 nan 0.000 0.578 115 Y N 0.153 120.522 120.300 0.116 0.000 2.470 115 Y HA 0.107 4.657 4.550 0.000 0.000 0.302 115 Y C 2.151 178.106 175.900 0.091 0.000 1.194 115 Y CA -0.264 57.877 58.100 0.068 0.000 1.271 115 Y CB -0.542 37.919 38.460 0.002 0.000 1.092 115 Y HN 0.640 nan 8.280 nan 0.000 0.513 116 H N -1.000 118.162 119.070 0.154 0.000 2.422 116 H HA -0.139 4.417 4.556 -0.000 0.000 0.298 116 H C 2.029 177.497 175.328 0.233 0.000 1.098 116 H CA 1.781 57.916 56.048 0.144 0.000 1.315 116 H CB -0.293 29.498 29.762 0.050 0.000 1.382 116 H HN 0.349 nan 8.280 nan 0.000 0.523 117 I N 0.667 121.432 120.570 0.324 0.000 2.162 117 I HA -0.131 4.039 4.170 0.000 0.000 0.238 117 I C -0.430 175.873 176.117 0.310 0.000 1.076 117 I CA 0.739 62.196 61.300 0.262 0.000 1.353 117 I CB -1.090 37.017 38.000 0.179 0.000 1.063 117 I HN 0.218 nan 8.210 nan 0.000 0.408 118 P HA -0.233 nan 4.420 nan 0.000 0.218 118 P C 1.817 179.319 177.300 0.336 0.000 1.148 118 P CA 1.638 64.937 63.100 0.331 0.000 0.822 118 P CB -0.246 31.585 31.700 0.219 0.000 0.784 119 F N 1.531 121.589 119.950 0.180 0.000 2.095 119 F HA -0.174 4.353 4.527 0.000 0.000 0.298 119 F C 2.345 178.305 175.800 0.265 0.000 1.104 119 F CA 1.971 60.078 58.000 0.179 0.000 1.232 119 F CB -0.803 38.266 39.000 0.115 0.000 0.987 119 F HN -0.080 nan 8.300 nan 0.000 0.475 120 A N -0.214 122.809 122.820 0.339 0.000 1.930 120 A HA -0.187 4.133 4.320 0.000 0.000 0.217 120 A C 2.086 179.818 177.584 0.246 0.000 1.175 120 A CA 1.377 53.518 52.037 0.174 0.000 0.627 120 A CB -1.508 17.591 19.000 0.165 0.000 0.815 120 A HN 0.529 nan 8.150 nan 0.000 0.443 121 F N 1.384 121.410 119.950 0.126 0.000 2.171 121 F HA -0.058 4.469 4.527 -0.000 0.000 0.300 121 F C 2.414 178.271 175.800 0.095 0.000 1.090 121 F CA 0.686 58.750 58.000 0.106 0.000 1.293 121 F CB -0.737 38.345 39.000 0.138 0.000 1.013 121 F HN 0.246 nan 8.300 nan 0.000 0.486 122 A N -0.113 122.674 122.820 -0.053 0.000 1.978 122 A HA -0.195 4.125 4.320 0.000 0.000 0.220 122 A C 2.110 179.598 177.584 -0.160 0.000 1.170 122 A CA 1.634 53.548 52.037 -0.206 0.000 0.636 122 A CB -1.522 17.375 19.000 -0.172 0.000 0.810 122 A HN 0.379 nan 8.150 nan 0.000 0.448 123 F N 0.203 120.021 119.950 -0.221 0.000 2.126 123 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 123 F C 2.774 178.526 175.800 -0.081 0.000 1.096 123 F CA 1.001 58.924 58.000 -0.128 0.000 1.255 123 F CB -0.742 38.202 39.000 -0.093 0.000 0.997 123 F HN 0.268 nan 8.300 nan 0.000 0.479 124 A N 0.114 122.988 122.820 0.090 0.000 1.898 124 A HA -0.121 4.199 4.320 0.000 0.000 0.216 124 A C 2.278 179.810 177.584 -0.086 0.000 1.181 124 A CA 1.476 53.531 52.037 0.031 0.000 0.620 124 A CB -1.049 18.002 19.000 0.085 0.000 0.819 124 A HN 0.383 nan 8.150 nan 0.000 0.442 125 I N -0.764 119.639 120.570 -0.279 0.000 2.286 125 I HA -0.213 3.957 4.170 0.000 0.000 0.248 125 I C 2.183 178.305 176.117 0.009 0.000 1.115 125 I CA 0.724 61.905 61.300 -0.199 0.000 1.392 125 I CB -0.243 37.553 38.000 -0.340 0.000 1.065 125 I HN 0.220 nan 8.210 nan 0.000 0.418 126 L N 0.710 121.913 121.223 -0.035 0.000 2.093 126 L HA -0.092 4.248 4.340 0.000 0.000 0.208 126 L C 2.701 179.613 176.870 0.071 0.000 1.085 126 L CA 1.938 56.793 54.840 0.025 0.000 0.755 126 L CB -1.355 40.653 42.059 -0.086 0.000 0.904 126 L HN 0.173 nan 8.230 nan 0.000 0.435 127 A N -1.365 121.500 122.820 0.076 0.000 1.877 127 A HA -0.308 4.012 4.320 0.000 0.000 0.216 127 A C 2.322 179.995 177.584 0.149 0.000 1.186 127 A CA 1.814 53.921 52.037 0.116 0.000 0.620 127 A CB -1.072 18.013 19.000 0.141 0.000 0.822 127 A HN 0.498 nan 8.150 nan 0.000 0.443 128 Y N 0.063 120.394 120.300 0.052 0.000 2.097 128 Y HA -0.199 4.351 4.550 -0.000 0.000 0.282 128 Y C 1.912 177.851 175.900 0.065 0.000 1.152 128 Y CA 1.865 60.036 58.100 0.118 0.000 1.136 128 Y CB -0.436 38.091 38.460 0.111 0.000 0.975 128 Y HN 0.181 nan 8.280 nan 0.000 0.498 129 L N 0.170 121.295 121.223 -0.163 0.000 2.131 129 L HA -0.189 4.151 4.340 0.000 0.000 0.210 129 L C 2.445 178.936 176.870 -0.632 0.000 1.092 129 L CA 2.248 56.771 54.840 -0.529 0.000 0.759 129 L CB -1.524 40.211 42.059 -0.540 0.000 0.903 129 L HN 0.309 nan 8.230 nan 0.000 0.435 130 T N -0.458 113.977 114.554 -0.199 0.000 2.684 130 T HA -0.178 4.172 4.350 0.000 0.000 0.267 130 T C 1.956 176.703 174.700 0.078 0.000 1.036 130 T CA 1.370 63.520 62.100 0.083 0.000 1.148 130 T CB -0.207 68.773 68.868 0.187 0.000 0.863 130 T HN 0.244 nan 8.240 nan 0.000 0.436 131 L N 1.104 122.377 121.223 0.084 0.000 2.217 131 L HA 0.028 4.368 4.340 0.000 0.000 0.211 131 L C 2.485 179.431 176.870 0.126 0.000 1.107 131 L CA 0.732 55.696 54.840 0.207 0.000 0.783 131 L CB -0.419 41.848 42.059 0.348 0.000 0.919 131 L HN 0.265 nan 8.230 nan 0.000 0.442 132 V N -4.857 115.000 119.914 -0.095 0.000 3.635 132 V HA 0.132 4.252 4.120 0.000 0.000 0.266 132 V C 1.389 177.550 176.094 0.111 0.000 1.316 132 V CA 0.177 62.448 62.300 -0.049 0.000 1.060 132 V CB 0.725 32.310 31.823 -0.397 0.000 0.820 132 V HN 0.250 nan 8.190 nan 0.000 0.447 133 L N -1.449 119.731 121.223 -0.071 0.000 2.738 133 L HA 0.544 4.884 4.340 0.000 0.000 0.175 133 L C 2.003 178.924 176.870 0.085 0.000 1.125 133 L CA 1.261 56.106 54.840 0.009 0.000 0.857 133 L CB -0.417 41.459 42.059 -0.304 0.000 1.300 133 L HN 0.094 nan 8.230 nan 0.000 0.499 134 F N 0.855 120.863 119.950 0.097 0.000 2.084 134 F HA 0.028 4.555 4.527 -0.000 0.000 0.296 134 F C 2.834 178.670 175.800 0.060 0.000 1.111 134 F CA 1.713 59.750 58.000 0.061 0.000 1.224 134 F CB -1.147 37.873 39.000 0.033 0.000 0.991 134 F HN 0.082 nan 8.300 nan 0.000 0.471 135 R N 0.459 121.119 120.500 0.268 0.000 2.082 135 R HA -0.143 4.197 4.340 0.000 0.000 0.234 135 R C -0.481 175.912 176.300 0.154 0.000 1.136 135 R CA 1.842 58.060 56.100 0.196 0.000 0.935 135 R CB -1.536 28.897 30.300 0.223 0.000 0.842 135 R HN 0.121 nan 8.270 nan 0.000 0.430 136 P HA -0.177 nan 4.420 nan 0.000 0.217 136 P C 1.255 178.537 177.300 -0.031 0.000 1.151 136 P CA 1.200 64.391 63.100 0.152 0.000 0.849 136 P CB 0.066 31.885 31.700 0.198 0.000 0.787 137 V N -1.591 118.291 119.914 -0.052 0.000 2.407 137 V HA -0.160 3.960 4.120 0.000 0.000 0.245 137 V C 2.312 178.378 176.094 -0.047 0.000 1.041 137 V CA 1.598 63.820 62.300 -0.130 0.000 1.040 137 V CB -0.873 30.931 31.823 -0.032 0.000 0.671 137 V HN 0.099 nan 8.190 nan 0.000 0.455 138 M N -1.364 118.247 119.600 0.019 0.000 2.296 138 M HA -0.123 4.357 4.480 0.000 0.000 0.265 138 M C 1.959 178.251 176.300 -0.013 0.000 1.064 138 M CA 1.764 57.072 55.300 0.014 0.000 1.109 138 M CB -0.153 32.472 32.600 0.042 0.000 1.396 138 M HN 0.274 nan 8.290 nan 0.000 0.430 139 M N -1.294 118.293 119.600 -0.021 0.000 2.502 139 M HA 0.140 4.620 4.480 0.000 0.000 0.243 139 M C 1.137 177.461 176.300 0.040 0.000 1.130 139 M CA 0.515 55.771 55.300 -0.075 0.000 1.055 139 M CB 0.480 32.919 32.600 -0.267 0.000 1.457 139 M HN 0.519 nan 8.290 nan 0.000 0.488 140 G N 1.036 109.843 108.800 0.012 0.000 2.176 140 G HA2 -0.167 3.793 3.960 0.000 0.000 0.253 140 G HA3 -0.167 3.793 3.960 0.000 0.000 0.253 140 G C 0.003 174.864 174.900 -0.064 0.000 0.979 140 G CA 0.097 45.182 45.100 -0.025 0.000 0.641 140 G HN 0.718 nan 8.290 nan 0.000 0.530 141 A N -1.643 121.167 122.820 -0.017 0.000 2.547 141 A HA 0.618 4.938 4.320 0.000 0.000 0.297 141 A C 0.371 177.846 177.584 -0.183 0.000 1.056 141 A CA 0.180 52.103 52.037 -0.190 0.000 0.688 141 A CB 0.174 19.047 19.000 -0.210 0.000 1.282 141 A HN 0.584 nan 8.150 nan 0.000 0.400 142 W N 1.678 122.950 121.300 -0.046 0.000 2.350 142 W HA -0.060 4.600 4.660 -0.000 0.000 0.289 142 W C 2.138 178.459 176.519 -0.329 0.000 1.215 142 W CA 1.194 58.443 57.345 -0.160 0.000 1.236 142 W CB 0.108 29.453 29.460 -0.192 0.000 1.130 142 W HN 0.908 nan 8.180 nan 0.000 0.541 143 G N -0.609 108.106 108.800 -0.142 0.000 2.501 143 G HA2 -0.292 3.668 3.960 0.000 0.000 0.220 143 G HA3 -0.292 3.668 3.960 0.000 0.000 0.220 143 G C 0.813 175.592 174.900 -0.202 0.000 1.114 143 G CA 0.664 45.605 45.100 -0.264 0.000 0.757 143 G HN 0.308 nan 8.290 nan 0.000 0.559 144 Y N 0.889 121.233 120.300 0.074 0.000 2.546 144 Y HA 0.458 5.008 4.550 -0.000 0.000 0.287 144 Y C 1.994 178.127 175.900 0.387 0.000 1.158 144 Y CA -0.664 57.568 58.100 0.219 0.000 1.307 144 Y CB -0.280 38.286 38.460 0.177 0.000 1.036 144 Y HN 0.247 nan 8.280 nan 0.000 0.532 145 A N 0.691 123.649 122.820 0.231 0.000 2.313 145 A HA 0.413 4.733 4.320 0.000 0.000 0.261 145 A C -0.132 177.285 177.584 -0.278 0.000 1.090 145 A CA -0.592 51.458 52.037 0.021 0.000 0.807 145 A CB -0.352 18.547 19.000 -0.167 0.000 1.055 145 A HN 0.283 nan 8.150 nan 0.000 0.492 146 F N 0.422 119.890 119.950 -0.803 0.000 2.382 146 F HA 0.663 5.190 4.527 -0.000 0.000 0.331 146 F C -2.347 173.165 175.800 -0.480 0.000 1.121 146 F CA -3.085 54.174 58.000 -1.236 0.000 1.183 146 F CB 0.007 38.072 39.000 -1.559 0.000 1.207 146 F HN 0.285 nan 8.300 nan 0.000 0.555 147 P HA 0.132 nan 4.420 nan 0.000 0.279 147 P C -1.615 175.688 177.300 0.005 0.000 1.252 147 P CA -0.267 62.691 63.100 -0.236 0.000 0.811 147 P CB 0.677 32.276 31.700 -0.170 0.000 1.035 148 Y N 0.441 120.762 120.300 0.035 0.000 2.676 148 Y HA 0.611 5.161 4.550 0.000 0.000 0.338 148 Y C 1.237 177.089 175.900 -0.080 0.000 1.057 148 Y CA -0.465 57.632 58.100 -0.006 0.000 1.314 148 Y CB 0.162 38.580 38.460 -0.070 0.000 1.164 148 Y HN 0.510 nan 8.280 nan 0.000 0.509 149 G N 1.269 110.131 108.800 0.104 0.000 2.702 149 G HA2 0.395 4.355 3.960 0.000 0.000 0.296 149 G HA3 0.395 4.355 3.960 0.000 0.000 0.296 149 G C -0.024 174.929 174.900 0.088 0.000 1.463 149 G CA -0.732 44.394 45.100 0.042 0.000 0.890 149 G HN 0.451 nan 8.290 nan 0.000 0.534 150 I N -0.411 120.173 120.570 0.023 0.000 2.133 150 I HA -0.052 4.118 4.170 0.000 0.000 0.238 150 I C 2.132 178.211 176.117 -0.062 0.000 1.074 150 I CA 1.443 62.683 61.300 -0.100 0.000 1.342 150 I CB 0.014 37.855 38.000 -0.264 0.000 1.053 150 I HN 0.674 nan 8.210 nan 0.000 0.404 151 W N 0.144 121.557 121.300 0.188 0.000 2.523 151 W HA -0.104 4.556 4.660 0.000 0.000 0.278 151 W C 2.838 179.464 176.519 0.178 0.000 1.236 151 W CA 1.159 58.600 57.345 0.161 0.000 1.306 151 W CB -0.706 28.823 29.460 0.116 0.000 1.101 151 W HN 0.159 nan 8.180 nan 0.000 0.577 152 T N -2.207 112.577 114.554 0.383 0.000 2.867 152 T HA -0.292 4.058 4.350 0.000 0.000 0.268 152 T C 1.736 176.650 174.700 0.357 0.000 1.057 152 T CA 1.608 63.905 62.100 0.328 0.000 1.136 152 T CB -0.825 68.172 68.868 0.216 0.000 0.874 152 T HN 0.369 nan 8.240 nan 0.000 0.466 153 H N 1.190 120.387 119.070 0.212 0.000 2.456 153 H HA 0.054 4.610 4.556 0.000 0.000 0.296 153 H C 1.884 177.368 175.328 0.259 0.000 1.079 153 H CA 0.888 57.072 56.048 0.227 0.000 1.322 153 H CB -0.634 29.232 29.762 0.173 0.000 1.388 153 H HN 0.309 nan 8.280 nan 0.000 0.538 154 L N 1.673 122.870 121.223 -0.042 0.000 2.072 154 L HA -0.097 4.243 4.340 0.000 0.000 0.205 154 L C 2.201 179.169 176.870 0.163 0.000 1.079 154 L CA 1.524 56.352 54.840 -0.019 0.000 0.752 154 L CB -0.666 41.435 42.059 0.070 0.000 0.906 154 L HN 0.144 nan 8.230 nan 0.000 0.436 155 D N -1.393 119.155 120.400 0.246 0.000 2.116 155 D HA -0.300 4.340 4.640 0.000 0.000 0.193 155 D C 1.910 178.359 176.300 0.249 0.000 0.998 155 D CA 1.406 55.548 54.000 0.236 0.000 0.836 155 D CB -0.450 40.504 40.800 0.257 0.000 0.951 155 D HN 0.472 nan 8.370 nan 0.000 0.449 156 W N 1.402 122.776 121.300 0.125 0.000 2.338 156 W HA -0.222 4.438 4.660 0.000 0.000 0.304 156 W C 2.135 178.690 176.519 0.060 0.000 1.212 156 W CA 1.290 58.709 57.345 0.124 0.000 1.264 156 W CB -0.201 29.377 29.460 0.197 0.000 1.142 156 W HN -0.220 nan 8.180 nan 0.000 0.512 157 V N -0.157 119.941 119.914 0.308 0.000 2.343 157 V HA -0.313 3.807 4.120 0.000 0.000 0.247 157 V C 2.426 178.417 176.094 -0.172 0.000 1.051 157 V CA 2.148 64.463 62.300 0.026 0.000 1.036 157 V CB -1.270 30.596 31.823 0.071 0.000 0.654 157 V HN 0.261 nan 8.190 nan 0.000 0.451 158 S N -0.003 115.678 115.700 -0.031 0.000 2.356 158 S HA -0.202 4.268 4.470 0.000 0.000 0.223 158 S C 1.817 176.433 174.600 0.027 0.000 1.032 158 S CA 2.165 60.379 58.200 0.022 0.000 1.005 158 S CB -0.461 62.828 63.200 0.148 0.000 0.867 158 S HN 0.755 nan 8.310 nan 0.000 0.449 159 N N -0.254 118.435 118.700 -0.019 0.000 2.188 159 N HA -0.055 4.685 4.740 0.000 0.000 0.184 159 N C 1.670 177.087 175.510 -0.156 0.000 1.018 159 N CA 1.589 54.619 53.050 -0.033 0.000 0.858 159 N CB -0.211 38.260 38.487 -0.027 0.000 0.989 159 N HN 0.307 nan 8.380 nan 0.000 0.426 160 T N -0.138 114.181 114.554 -0.392 0.000 2.746 160 T HA -0.104 4.246 4.350 0.000 0.000 0.267 160 T C 2.016 176.570 174.700 -0.244 0.000 1.039 160 T CA 1.360 63.193 62.100 -0.446 0.000 1.142 160 T CB -0.704 67.551 68.868 -1.021 0.000 0.866 160 T HN 0.415 nan 8.240 nan 0.000 0.444 161 G N -0.044 108.520 108.800 -0.393 0.000 2.404 161 G HA2 -0.180 3.780 3.960 0.000 0.000 0.215 161 G HA3 -0.180 3.780 3.960 0.000 0.000 0.215 161 G C 1.216 176.085 174.900 -0.052 0.000 1.174 161 G CA 0.400 45.258 45.100 -0.404 0.000 0.780 161 G HN 0.462 nan 8.290 nan 0.000 0.537 162 Y N 1.490 121.801 120.300 0.017 0.000 2.421 162 Y HA -0.015 4.536 4.550 0.000 0.000 0.292 162 Y C 3.186 179.076 175.900 -0.018 0.000 1.136 162 Y CA 1.142 59.263 58.100 0.036 0.000 1.255 162 Y CB -0.689 37.770 38.460 -0.002 0.000 0.991 162 Y HN 0.106 nan 8.280 nan 0.000 0.552 163 T N -0.779 113.756 114.554 -0.032 0.000 2.848 163 T HA -0.256 4.094 4.350 0.000 0.000 0.269 163 T C 0.455 174.829 174.700 -0.543 0.000 1.081 163 T CA 1.715 63.596 62.100 -0.366 0.000 1.125 163 T CB -0.474 68.008 68.868 -0.643 0.000 0.848 163 T HN 0.421 nan 8.240 nan 0.000 0.503 164 Y N 0.159 120.611 120.300 0.253 0.000 2.696 164 Y HA 0.486 5.036 4.550 0.000 0.000 0.260 164 Y C 1.459 177.560 175.900 0.334 0.000 1.165 164 Y CA -0.358 57.931 58.100 0.315 0.000 1.189 164 Y CB 0.124 38.886 38.460 0.503 0.000 1.180 164 Y HN 0.305 nan 8.280 nan 0.000 0.538 165 G N 1.209 110.216 108.800 0.345 0.000 2.512 165 G HA2 -0.329 3.631 3.960 0.000 0.000 0.240 165 G HA3 -0.329 3.631 3.960 0.000 0.000 0.240 165 G C -0.497 174.612 174.900 0.349 0.000 1.246 165 G CA -0.478 44.828 45.100 0.343 0.000 0.919 165 G HN 0.333 nan 8.290 nan 0.000 0.577 166 N N 0.999 119.898 118.700 0.331 0.000 2.416 166 N HA 0.246 4.986 4.740 0.000 0.000 0.271 166 N C 1.016 176.666 175.510 0.233 0.000 1.245 166 N CA 0.105 53.286 53.050 0.218 0.000 0.940 166 N CB -0.132 38.539 38.487 0.307 0.000 1.175 166 N HN 0.506 nan 8.380 nan 0.000 0.483 167 F N 3.313 123.167 119.950 -0.159 0.000 2.546 167 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 167 F C 1.674 177.273 175.800 -0.334 0.000 1.120 167 F CA 0.878 58.756 58.000 -0.203 0.000 1.456 167 F CB 0.021 38.800 39.000 -0.367 0.000 1.088 167 F HN 0.746 nan 8.300 nan 0.000 0.572 168 H N -2.228 116.755 119.070 -0.145 0.000 2.466 168 H HA -0.256 4.300 4.556 -0.000 0.000 0.297 168 H C 1.211 176.319 175.328 -0.366 0.000 1.113 168 H CA 1.582 57.486 56.048 -0.241 0.000 1.273 168 H CB -0.161 29.420 29.762 -0.302 0.000 1.371 168 H HN 0.363 nan 8.280 nan 0.000 0.528 169 Y N 0.201 120.481 120.300 -0.034 0.000 2.511 169 Y HA -0.025 4.525 4.550 0.000 0.000 0.279 169 Y C 0.836 176.695 175.900 -0.068 0.000 1.157 169 Y CA -0.219 57.928 58.100 0.077 0.000 1.300 169 Y CB 0.015 38.630 38.460 0.257 0.000 1.052 169 Y HN 0.158 nan 8.280 nan 0.000 0.529 170 N N 2.913 121.176 118.700 -0.728 0.000 2.434 170 N HA -0.039 4.701 4.740 0.000 0.000 0.268 170 N C -1.726 173.271 175.510 -0.856 0.000 1.256 170 N CA -0.936 51.086 53.050 -1.713 0.000 0.914 170 N CB 0.859 37.964 38.487 -2.303 0.000 1.088 170 N HN -0.014 nan 8.380 nan 0.000 0.478 171 P HA -0.129 nan 4.420 nan 0.000 0.219 171 P C 0.725 177.812 177.300 -0.354 0.000 1.150 171 P CA 0.913 63.758 63.100 -0.424 0.000 0.814 171 P CB 0.117 31.335 31.700 -0.803 0.000 0.787 172 A N -0.216 122.342 122.820 -0.436 0.000 1.969 172 A HA -0.208 4.112 4.320 0.000 0.000 0.218 172 A C 2.401 179.943 177.584 -0.070 0.000 1.169 172 A CA 1.217 53.160 52.037 -0.158 0.000 0.635 172 A CB -1.908 17.041 19.000 -0.086 0.000 0.810 172 A HN 0.224 nan 8.150 nan 0.000 0.445 173 H N -0.729 118.167 119.070 -0.289 0.000 2.423 173 H HA 0.016 4.572 4.556 0.000 0.000 0.297 173 H C 1.900 177.139 175.328 -0.148 0.000 1.075 173 H CA 1.778 57.725 56.048 -0.168 0.000 1.342 173 H CB -0.049 29.538 29.762 -0.291 0.000 1.395 173 H HN 0.475 nan 8.280 nan 0.000 0.530 174 M N -0.182 119.353 119.600 -0.109 0.000 2.200 174 M HA -0.099 4.381 4.480 0.000 0.000 0.265 174 M C 2.462 178.629 176.300 -0.222 0.000 1.066 174 M CA 1.078 56.283 55.300 -0.159 0.000 1.127 174 M CB 0.027 32.556 32.600 -0.118 0.000 1.379 174 M HN 0.187 nan 8.290 nan 0.000 0.420 175 I N 0.010 120.437 120.570 -0.237 0.000 2.252 175 I HA -0.247 3.923 4.170 0.000 0.000 0.245 175 I C 2.699 178.702 176.117 -0.190 0.000 1.102 175 I CA 1.132 62.221 61.300 -0.352 0.000 1.385 175 I CB -0.569 37.067 38.000 -0.606 0.000 1.064 175 I HN 0.240 nan 8.210 nan 0.000 0.414 176 A N 1.227 124.034 122.820 -0.022 0.000 1.865 176 A HA -0.217 4.103 4.320 0.000 0.000 0.217 176 A C 2.323 179.969 177.584 0.103 0.000 1.191 176 A CA 1.709 53.843 52.037 0.162 0.000 0.623 176 A CB -0.924 18.185 19.000 0.182 0.000 0.826 176 A HN 0.385 nan 8.150 nan 0.000 0.444 177 I N -0.333 120.149 120.570 -0.146 0.000 2.286 177 I HA -0.228 3.942 4.170 0.000 0.000 0.248 177 I C 2.670 178.513 176.117 -0.456 0.000 1.115 177 I CA 1.450 62.532 61.300 -0.363 0.000 1.392 177 I CB -0.311 37.337 38.000 -0.587 0.000 1.065 177 I HN 0.261 nan 8.210 nan 0.000 0.418 178 S N 0.581 116.075 115.700 -0.342 0.000 2.356 178 S HA -0.137 4.333 4.470 0.000 0.000 0.223 178 S C 1.823 176.297 174.600 -0.210 0.000 1.032 178 S CA 1.363 59.378 58.200 -0.309 0.000 1.005 178 S CB -0.318 62.642 63.200 -0.401 0.000 0.867 178 S HN 0.238 nan 8.310 nan 0.000 0.449 179 F N 1.058 120.934 119.950 -0.123 0.000 2.069 179 F HA -0.037 4.490 4.527 0.000 0.000 0.298 179 F C 1.938 177.673 175.800 -0.108 0.000 1.113 179 F CA 0.752 58.679 58.000 -0.121 0.000 1.214 179 F CB -1.026 37.881 39.000 -0.156 0.000 0.978 179 F HN 0.130 nan 8.300 nan 0.000 0.474 180 F N -0.790 119.238 119.950 0.130 0.000 2.087 180 F HA -0.285 4.242 4.527 0.000 0.000 0.299 180 F C 2.365 178.302 175.800 0.228 0.000 1.100 180 F CA 1.450 59.513 58.000 0.105 0.000 1.226 180 F CB -1.113 37.887 39.000 0.001 0.000 0.983 180 F HN -0.106 nan 8.300 nan 0.000 0.479 181 F N -0.075 120.000 119.950 0.208 0.000 2.163 181 F HA -0.112 4.415 4.527 -0.000 0.000 0.297 181 F C 2.603 178.451 175.800 0.081 0.000 1.094 181 F CA 1.435 59.502 58.000 0.111 0.000 1.290 181 F CB -1.798 37.228 39.000 0.044 0.000 1.017 181 F HN -0.111 nan 8.300 nan 0.000 0.483 182 T N -0.121 114.592 114.554 0.265 0.000 2.821 182 T HA -0.191 4.160 4.350 0.000 0.000 0.267 182 T C 2.039 176.831 174.700 0.153 0.000 1.046 182 T CA 1.300 63.494 62.100 0.156 0.000 1.139 182 T CB -0.447 68.467 68.868 0.076 0.000 0.871 182 T HN 0.278 nan 8.240 nan 0.000 0.454 183 N N 1.389 120.192 118.700 0.171 0.000 2.104 183 N HA -0.149 4.591 4.740 0.000 0.000 0.190 183 N C 2.088 177.681 175.510 0.139 0.000 1.024 183 N CA 1.582 54.712 53.050 0.134 0.000 0.853 183 N CB -0.203 38.348 38.487 0.107 0.000 1.008 183 N HN 0.395 nan 8.380 nan 0.000 0.424 184 A N 1.190 124.120 122.820 0.183 0.000 1.969 184 A HA -0.082 4.238 4.320 0.000 0.000 0.218 184 A C 2.183 179.834 177.584 0.111 0.000 1.169 184 A CA 0.803 52.931 52.037 0.151 0.000 0.635 184 A CB -0.600 18.500 19.000 0.167 0.000 0.810 184 A HN 0.396 nan 8.150 nan 0.000 0.445 185 L N -0.093 121.198 121.223 0.113 0.000 2.017 185 L HA -0.038 4.302 4.340 0.000 0.000 0.208 185 L C 2.576 179.506 176.870 0.100 0.000 1.073 185 L CA 2.376 57.273 54.840 0.095 0.000 0.745 185 L CB -0.954 41.162 42.059 0.096 0.000 0.894 185 L HN 0.299 nan 8.230 nan 0.000 0.432 186 A N -0.556 122.318 122.820 0.090 0.000 1.902 186 A HA -0.190 4.130 4.320 0.000 0.000 0.217 186 A C 2.271 179.894 177.584 0.064 0.000 1.181 186 A CA 1.899 53.972 52.037 0.060 0.000 0.623 186 A CB -1.086 17.933 19.000 0.033 0.000 0.818 186 A HN 0.506 nan 8.150 nan 0.000 0.443 187 L N -0.127 121.141 121.223 0.075 0.000 2.012 187 L HA -0.141 4.199 4.340 0.000 0.000 0.210 187 L C 2.763 179.688 176.870 0.092 0.000 1.073 187 L CA 2.301 57.194 54.840 0.089 0.000 0.748 187 L CB -0.811 41.301 42.059 0.088 0.000 0.891 187 L HN 0.370 nan 8.230 nan 0.000 0.431 188 A N -0.709 122.161 122.820 0.083 0.000 1.883 188 A HA -0.211 4.109 4.320 0.000 0.000 0.217 188 A C 2.266 179.900 177.584 0.083 0.000 1.186 188 A CA 2.227 54.309 52.037 0.074 0.000 0.624 188 A CB -0.949 18.094 19.000 0.071 0.000 0.822 188 A HN 0.513 nan 8.150 nan 0.000 0.444 189 L N -1.948 119.343 121.223 0.113 0.000 2.072 189 L HA -0.143 4.197 4.340 0.000 0.000 0.205 189 L C 2.641 179.564 176.870 0.089 0.000 1.079 189 L CA 1.586 56.516 54.840 0.150 0.000 0.752 189 L CB -0.646 41.538 42.059 0.207 0.000 0.906 189 L HN 0.628 nan 8.230 nan 0.000 0.436 190 H N 0.224 119.266 119.070 -0.046 0.000 2.293 190 H HA -0.120 4.436 4.556 -0.000 0.000 0.300 190 H C 2.097 177.397 175.328 -0.047 0.000 1.082 190 H CA 1.737 57.728 56.048 -0.096 0.000 1.308 190 H CB -0.477 29.191 29.762 -0.156 0.000 1.375 190 H HN 0.182 nan 8.280 nan 0.000 0.495 191 G N -0.004 108.745 108.800 -0.085 0.000 2.476 191 G HA2 -0.311 3.649 3.960 0.000 0.000 0.218 191 G HA3 -0.311 3.649 3.960 0.000 0.000 0.218 191 G C 1.923 176.751 174.900 -0.120 0.000 1.164 191 G CA 1.366 46.391 45.100 -0.125 0.000 0.768 191 G HN 0.648 nan 8.290 nan 0.000 0.560 192 A N 0.031 122.815 122.820 -0.059 0.000 1.930 192 A HA 0.128 4.448 4.320 0.000 0.000 0.217 192 A C 2.353 179.870 177.584 -0.111 0.000 1.175 192 A CA 1.652 53.653 52.037 -0.060 0.000 0.627 192 A CB -0.398 18.599 19.000 -0.005 0.000 0.815 192 A HN 0.395 nan 8.150 nan 0.000 0.443 193 L N -0.029 121.135 121.223 -0.099 0.000 1.988 193 L HA -0.100 4.240 4.340 0.000 0.000 0.207 193 L C 2.476 179.253 176.870 -0.154 0.000 1.071 193 L CA 1.985 56.754 54.840 -0.119 0.000 0.744 193 L CB -0.743 41.308 42.059 -0.013 0.000 0.893 193 L HN 0.167 nan 8.230 nan 0.000 0.433 194 V N -0.099 119.693 119.914 -0.203 0.000 2.282 194 V HA -0.360 3.760 4.120 0.000 0.000 0.249 194 V C 2.619 178.630 176.094 -0.137 0.000 1.057 194 V CA 2.267 64.457 62.300 -0.184 0.000 1.032 194 V CB -0.693 30.961 31.823 -0.282 0.000 0.645 194 V HN 0.453 nan 8.190 nan 0.000 0.447 195 L N 0.817 121.958 121.223 -0.138 0.000 2.046 195 L HA -0.175 4.165 4.340 0.000 0.000 0.208 195 L C 2.710 179.515 176.870 -0.108 0.000 1.077 195 L CA 1.932 56.710 54.840 -0.104 0.000 0.747 195 L CB -0.788 41.218 42.059 -0.087 0.000 0.896 195 L HN 0.583 nan 8.230 nan 0.000 0.432 196 S N -0.226 115.391 115.700 -0.138 0.000 2.423 196 S HA -0.097 4.373 4.470 0.000 0.000 0.231 196 S C 2.028 176.540 174.600 -0.147 0.000 1.014 196 S CA 0.765 58.869 58.200 -0.160 0.000 0.965 196 S CB -0.236 62.812 63.200 -0.253 0.000 0.785 196 S HN 0.357 nan 8.310 nan 0.000 0.495 197 A N 1.496 124.237 122.820 -0.132 0.000 1.935 197 A HA 0.622 4.942 4.320 0.000 0.000 0.214 197 A C 2.391 179.913 177.584 -0.102 0.000 1.178 197 A CA 1.001 52.969 52.037 -0.114 0.000 0.640 197 A CB -1.088 17.866 19.000 -0.076 0.000 0.825 197 A HN 0.797 nan 8.150 nan 0.000 0.447 198 A N -0.541 122.227 122.820 -0.086 0.000 2.072 198 A HA 0.077 4.397 4.320 0.000 0.000 0.216 198 A C 0.752 178.296 177.584 -0.066 0.000 1.156 198 A CA 0.533 52.529 52.037 -0.069 0.000 0.701 198 A CB -0.087 18.877 19.000 -0.059 0.000 0.816 198 A HN 0.452 nan 8.150 nan 0.000 0.458 199 N N 0.942 119.599 118.700 -0.073 0.000 2.791 199 N HA 0.245 4.985 4.740 0.000 0.000 0.265 199 N C -3.027 172.440 175.510 -0.070 0.000 1.580 199 N CA -0.776 52.236 53.050 -0.063 0.000 0.809 199 N CB 1.480 39.935 38.487 -0.055 0.000 1.178 199 N HN 0.301 nan 8.380 nan 0.000 0.499 200 P HA 0.151 nan 4.420 nan 0.000 0.289 200 P C 0.066 177.331 177.300 -0.058 0.000 1.299 200 P CA -0.266 62.786 63.100 -0.080 0.000 0.766 200 P CB 1.223 32.865 31.700 -0.096 0.000 1.226 201 E N -0.136 120.034 120.200 -0.050 0.000 2.534 201 E HA -0.079 4.271 4.350 0.000 0.000 0.264 201 E C 0.482 177.064 176.600 -0.030 0.000 0.981 201 E CA 0.379 56.759 56.400 -0.034 0.000 0.948 201 E CB 0.158 29.844 29.700 -0.024 0.000 0.934 201 E HN 0.218 nan 8.360 nan 0.000 0.459 202 K N 1.176 121.562 120.400 -0.023 0.000 2.511 202 K HA -0.178 4.142 4.320 0.000 0.000 0.277 202 K C 0.876 177.465 176.600 -0.019 0.000 1.025 202 K CA 1.144 57.419 56.287 -0.020 0.000 1.112 202 K CB -0.100 32.391 32.500 -0.015 0.000 0.859 202 K HN 0.807 nan 8.250 nan 0.000 0.485 203 G N 3.074 111.862 108.800 -0.019 0.000 2.184 203 G HA2 -0.303 3.657 3.960 0.000 0.000 0.264 203 G HA3 -0.303 3.657 3.960 0.000 0.000 0.264 203 G C -0.032 174.856 174.900 -0.021 0.000 0.975 203 G CA 0.540 45.630 45.100 -0.017 0.000 0.642 203 G HN 0.597 nan 8.290 nan 0.000 0.536 204 K N 0.763 121.146 120.400 -0.028 0.000 2.090 204 K HA 0.458 4.778 4.320 0.000 0.000 0.250 204 K C 0.360 176.933 176.600 -0.044 0.000 1.004 204 K CA -0.530 55.736 56.287 -0.035 0.000 0.919 204 K CB 0.890 33.365 32.500 -0.042 0.000 1.045 204 K HN 0.429 nan 8.250 nan 0.000 0.471 205 E N 1.366 121.537 120.200 -0.049 0.000 2.366 205 E HA 0.087 4.437 4.350 0.000 0.000 0.266 205 E C -0.203 176.344 176.600 -0.088 0.000 1.051 205 E CA -0.269 56.099 56.400 -0.054 0.000 0.884 205 E CB 0.609 30.285 29.700 -0.039 0.000 1.006 205 E HN 0.279 nan 8.360 nan 0.000 0.417 206 M N 2.311 121.865 119.600 -0.077 0.000 2.243 206 M HA -0.096 4.385 4.480 0.000 0.000 0.365 206 M C 0.497 176.705 176.300 -0.152 0.000 1.327 206 M CA 0.784 56.027 55.300 -0.095 0.000 0.918 206 M CB 0.074 32.637 32.600 -0.062 0.000 1.894 206 M HN 0.332 nan 8.290 nan 0.000 0.473 207 R N 1.113 121.475 120.500 -0.230 0.000 2.738 207 R HA 0.334 4.674 4.340 0.000 0.000 0.275 207 R C 0.306 176.530 176.300 -0.128 0.000 1.121 207 R CA 0.126 55.973 56.100 -0.421 0.000 1.207 207 R CB 0.627 30.633 30.300 -0.491 0.000 1.141 207 R HN 0.768 nan 8.270 nan 0.000 0.571 208 T N -2.509 112.109 114.554 0.107 0.000 2.938 208 T HA 0.408 4.758 4.350 0.000 0.000 0.285 208 T C -1.943 172.859 174.700 0.170 0.000 1.028 208 T CA -1.813 60.394 62.100 0.178 0.000 1.005 208 T CB 1.639 70.653 68.868 0.243 0.000 1.157 208 T HN 0.309 nan 8.240 nan 0.000 0.550 209 P HA -0.083 nan 4.420 nan 0.000 0.216 209 P C 0.689 178.038 177.300 0.083 0.000 1.150 209 P CA 1.303 64.451 63.100 0.080 0.000 0.837 209 P CB -0.207 31.524 31.700 0.051 0.000 0.786 210 D N -0.358 120.079 120.400 0.063 0.000 2.133 210 D HA -0.222 4.418 4.640 0.000 0.000 0.192 210 D C 1.822 178.114 176.300 -0.013 0.000 1.001 210 D CA 1.556 55.552 54.000 -0.007 0.000 0.844 210 D CB -1.519 39.232 40.800 -0.082 0.000 0.944 210 D HN 0.379 nan 8.370 nan 0.000 0.447 211 H N 0.265 119.361 119.070 0.044 0.000 2.456 211 H HA 0.015 4.570 4.556 -0.000 0.000 0.296 211 H C 1.941 177.337 175.328 0.113 0.000 1.079 211 H CA 1.251 57.340 56.048 0.067 0.000 1.322 211 H CB 0.004 29.791 29.762 0.042 0.000 1.388 211 H HN 0.320 nan 8.280 nan 0.000 0.538 212 E N 0.102 120.425 120.200 0.205 0.000 2.046 212 E HA -0.132 4.218 4.350 0.000 0.000 0.190 212 E C 1.522 178.253 176.600 0.218 0.000 0.982 212 E CA 0.933 57.447 56.400 0.190 0.000 0.800 212 E CB 0.143 29.907 29.700 0.106 0.000 0.756 212 E HN 0.462 nan 8.360 nan 0.000 0.449 213 D N 0.263 120.737 120.400 0.123 0.000 2.104 213 D HA -0.132 4.508 4.640 0.000 0.000 0.194 213 D C 2.006 178.374 176.300 0.113 0.000 0.994 213 D CA 1.418 55.465 54.000 0.079 0.000 0.830 213 D CB -0.503 40.306 40.800 0.013 0.000 0.959 213 D HN 0.075 nan 8.370 nan 0.000 0.452 214 T N 0.554 115.168 114.554 0.101 0.000 2.720 214 T HA -0.175 4.175 4.350 0.000 0.000 0.268 214 T C 1.723 176.502 174.700 0.132 0.000 1.037 214 T CA 0.839 62.987 62.100 0.081 0.000 1.144 214 T CB -0.485 68.404 68.868 0.035 0.000 0.864 214 T HN 0.158 nan 8.240 nan 0.000 0.444 215 F N 0.706 120.706 119.950 0.083 0.000 2.134 215 F HA -0.033 4.494 4.527 -0.000 0.000 0.299 215 F C 1.782 177.606 175.800 0.040 0.000 1.097 215 F CA 1.076 59.119 58.000 0.072 0.000 1.264 215 F CB -0.404 38.664 39.000 0.114 0.000 1.001 215 F HN 0.091 nan 8.300 nan 0.000 0.479 216 F N 0.721 120.673 119.950 0.004 0.000 2.234 216 F HA 0.017 4.544 4.527 0.000 0.000 0.296 216 F C 2.484 178.202 175.800 -0.137 0.000 1.089 216 F CA 1.236 59.171 58.000 -0.109 0.000 1.343 216 F CB -0.411 38.611 39.000 0.037 0.000 1.040 216 F HN -0.207 nan 8.300 nan 0.000 0.498 217 R N 0.032 120.552 120.500 0.033 0.000 2.073 217 R HA -0.163 4.177 4.340 0.000 0.000 0.234 217 R C 1.836 178.084 176.300 -0.087 0.000 1.134 217 R CA 1.648 57.743 56.100 -0.007 0.000 0.952 217 R CB -0.550 29.755 30.300 0.007 0.000 0.850 217 R HN 0.153 nan 8.270 nan 0.000 0.433 218 D N 0.585 120.903 120.400 -0.136 0.000 2.123 218 D HA -0.170 4.470 4.640 0.000 0.000 0.196 218 D C 1.777 177.916 176.300 -0.270 0.000 0.992 218 D CA 1.047 54.942 54.000 -0.175 0.000 0.833 218 D CB -0.081 40.615 40.800 -0.173 0.000 0.954 218 D HN 0.058 nan 8.370 nan 0.000 0.455 219 L N -0.011 120.933 121.223 -0.464 0.000 2.068 219 L HA -0.070 4.270 4.340 0.000 0.000 0.204 219 L C 1.864 178.524 176.870 -0.350 0.000 1.076 219 L CA 1.258 55.766 54.840 -0.553 0.000 0.753 219 L CB 0.136 41.591 42.059 -1.007 0.000 0.910 219 L HN 0.069 nan 8.230 nan 0.000 0.439 220 V N -4.833 114.915 119.914 -0.277 0.000 3.382 220 V HA 0.609 4.729 4.120 0.000 0.000 0.296 220 V C 1.094 177.188 176.094 -0.001 0.000 1.529 220 V CA 0.266 62.496 62.300 -0.116 0.000 1.048 220 V CB -0.068 31.722 31.823 -0.056 0.000 0.878 220 V HN 0.484 nan 8.190 nan 0.000 0.442 221 G N -0.119 108.684 108.800 0.004 0.000 2.176 221 G HA2 -0.300 3.660 3.960 0.000 0.000 0.253 221 G HA3 -0.300 3.660 3.960 0.000 0.000 0.253 221 G C -0.336 174.674 174.900 0.184 0.000 0.979 221 G CA 0.620 45.758 45.100 0.063 0.000 0.641 221 G HN 1.392 nan 8.290 nan 0.000 0.530 222 Y N 0.162 120.501 120.300 0.065 0.000 2.581 222 Y HA 0.663 5.213 4.550 -0.000 0.000 0.337 222 Y C -0.780 175.226 175.900 0.177 0.000 1.108 222 Y CA -0.663 57.495 58.100 0.096 0.000 1.033 222 Y CB 1.900 40.408 38.460 0.081 0.000 1.318 222 Y HN 0.603 nan 8.280 nan 0.000 0.459 223 S N 5.470 120.718 115.700 -0.753 0.000 2.571 223 S HA 0.414 4.884 4.470 0.000 0.000 0.284 223 S C 0.068 174.045 174.600 -1.039 0.000 1.128 223 S CA -0.683 57.167 58.200 -0.584 0.000 0.970 223 S CB 1.095 64.166 63.200 -0.215 0.000 1.039 223 S HN 0.875 nan 8.310 nan 0.000 0.485 224 I N 4.011 124.231 120.570 -0.583 0.000 2.928 224 I HA 0.253 4.423 4.170 0.000 0.000 0.266 224 I C 1.007 177.016 176.117 -0.180 0.000 1.234 224 I CA 1.385 62.517 61.300 -0.279 0.000 1.483 224 I CB -0.432 37.573 38.000 0.010 0.000 1.097 224 I HN 1.056 nan 8.210 nan 0.000 0.455 225 G N 0.002 108.690 108.800 -0.188 0.000 2.746 225 G HA2 -0.295 3.665 3.960 0.000 0.000 0.685 225 G HA3 -0.295 3.665 3.960 0.000 0.000 0.685 225 G C 0.486 175.353 174.900 -0.055 0.000 1.350 225 G CA -0.050 44.994 45.100 -0.094 0.000 0.837 225 G HN 0.310 nan 8.290 nan 0.000 0.564 226 T N -1.589 112.965 114.554 0.001 0.000 2.942 226 T HA 0.114 4.464 4.350 0.000 0.000 0.265 226 T C 2.442 177.215 174.700 0.123 0.000 1.062 226 T CA 2.005 64.148 62.100 0.071 0.000 1.139 226 T CB -0.036 68.893 68.868 0.102 0.000 0.883 226 T HN 1.241 nan 8.240 nan 0.000 0.468 227 L N 2.189 123.448 121.223 0.060 0.000 2.072 227 L HA 0.371 4.711 4.340 0.000 0.000 0.205 227 L C 2.682 179.571 176.870 0.031 0.000 1.079 227 L CA 1.954 56.827 54.840 0.054 0.000 0.752 227 L CB -1.300 40.768 42.059 0.015 0.000 0.906 227 L HN 0.346 nan 8.230 nan 0.000 0.436 228 G N -0.130 108.668 108.800 -0.003 0.000 2.469 228 G HA2 -0.341 3.619 3.960 0.000 0.000 0.219 228 G HA3 -0.341 3.619 3.960 0.000 0.000 0.219 228 G C 1.617 176.475 174.900 -0.069 0.000 1.150 228 G CA 1.162 46.251 45.100 -0.018 0.000 0.763 228 G HN 0.438 nan 8.290 nan 0.000 0.561 229 I N 0.202 120.680 120.570 -0.153 0.000 2.394 229 I HA -0.014 4.156 4.170 0.000 0.000 0.251 229 I C 2.374 178.233 176.117 -0.430 0.000 1.136 229 I CA 1.146 62.257 61.300 -0.314 0.000 1.425 229 I CB -0.263 37.475 38.000 -0.436 0.000 1.079 229 I HN 0.284 nan 8.210 nan 0.000 0.425 230 H N -0.589 118.343 119.070 -0.229 0.000 2.436 230 H HA 0.077 4.633 4.556 0.000 0.000 0.294 230 H C 2.323 177.579 175.328 -0.121 0.000 1.048 230 H CA 1.081 57.006 56.048 -0.206 0.000 1.353 230 H CB -0.072 29.583 29.762 -0.179 0.000 1.414 230 H HN 0.172 nan 8.280 nan 0.000 0.536 231 R N -0.013 120.484 120.500 -0.004 0.000 2.081 231 R HA -0.119 4.221 4.340 0.000 0.000 0.235 231 R C 1.973 178.255 176.300 -0.029 0.000 1.131 231 R CA 1.150 57.244 56.100 -0.010 0.000 0.960 231 R CB -0.334 29.965 30.300 -0.002 0.000 0.856 231 R HN 0.179 nan 8.270 nan 0.000 0.436 232 L N 0.044 121.237 121.223 -0.050 0.000 1.976 232 L HA -0.037 4.303 4.340 0.000 0.000 0.209 232 L C 2.178 179.021 176.870 -0.045 0.000 1.071 232 L CA 2.337 57.154 54.840 -0.039 0.000 0.746 232 L CB -1.173 40.858 42.059 -0.047 0.000 0.890 232 L HN 0.225 nan 8.230 nan 0.000 0.432 233 G N -0.566 108.183 108.800 -0.084 0.000 2.440 233 G HA2 -0.300 3.660 3.960 0.000 0.000 0.218 233 G HA3 -0.300 3.660 3.960 0.000 0.000 0.218 233 G C 1.607 176.477 174.900 -0.049 0.000 1.154 233 G CA 1.032 46.094 45.100 -0.064 0.000 0.767 233 G HN 0.409 nan 8.290 nan 0.000 0.552 234 L N 0.171 121.367 121.223 -0.045 0.000 2.012 234 L HA 0.041 4.381 4.340 0.000 0.000 0.210 234 L C 2.619 179.424 176.870 -0.109 0.000 1.073 234 L CA 1.756 56.567 54.840 -0.049 0.000 0.748 234 L CB -0.636 41.417 42.059 -0.009 0.000 0.891 234 L HN 0.228 nan 8.230 nan 0.000 0.431 235 L N -1.185 119.979 121.223 -0.097 0.000 2.017 235 L HA -0.216 4.124 4.340 0.000 0.000 0.208 235 L C 2.354 179.102 176.870 -0.203 0.000 1.073 235 L CA 1.761 56.517 54.840 -0.141 0.000 0.745 235 L CB -0.371 41.645 42.059 -0.072 0.000 0.894 235 L HN 0.286 nan 8.230 nan 0.000 0.432 236 L N -0.931 120.234 121.223 -0.096 0.000 2.017 236 L HA -0.194 4.146 4.340 0.000 0.000 0.208 236 L C 2.747 179.516 176.870 -0.168 0.000 1.073 236 L CA 1.589 56.411 54.840 -0.030 0.000 0.745 236 L CB -0.813 41.310 42.059 0.108 0.000 0.894 236 L HN 0.523 nan 8.230 nan 0.000 0.432 237 S N -0.315 115.292 115.700 -0.155 0.000 2.414 237 S HA -0.049 4.421 4.470 0.000 0.000 0.227 237 S C 1.937 176.383 174.600 -0.257 0.000 1.022 237 S CA 0.467 58.551 58.200 -0.193 0.000 0.958 237 S CB -0.417 62.735 63.200 -0.079 0.000 0.797 237 S HN 0.346 nan 8.310 nan 0.000 0.493 238 L N 1.191 122.234 121.223 -0.300 0.000 2.156 238 L HA 0.024 4.364 4.340 0.000 0.000 0.208 238 L C 2.797 179.502 176.870 -0.276 0.000 1.095 238 L CA 1.025 55.614 54.840 -0.420 0.000 0.770 238 L CB -0.656 40.915 42.059 -0.813 0.000 0.914 238 L HN 0.358 nan 8.230 nan 0.000 0.439 239 S N 0.066 115.527 115.700 -0.398 0.000 2.371 239 S HA -0.083 4.387 4.470 0.000 0.000 0.224 239 S C 2.241 176.710 174.600 -0.218 0.000 1.029 239 S CA 1.045 58.959 58.200 -0.476 0.000 0.978 239 S CB -0.125 62.273 63.200 -1.338 0.000 0.833 239 S HN 0.470 nan 8.310 nan 0.000 0.466 240 A N 0.975 123.589 122.820 -0.344 0.000 1.940 240 A HA -0.085 4.235 4.320 0.000 0.000 0.219 240 A C 2.247 179.736 177.584 -0.158 0.000 1.176 240 A CA 1.652 53.474 52.037 -0.359 0.000 0.631 240 A CB -0.747 17.504 19.000 -1.248 0.000 0.814 240 A HN 0.371 nan 8.150 nan 0.000 0.446 241 V N -1.715 118.147 119.914 -0.086 0.000 2.649 241 V HA -0.105 4.015 4.120 0.000 0.000 0.248 241 V C 2.146 178.354 176.094 0.190 0.000 1.054 241 V CA 1.480 63.859 62.300 0.132 0.000 1.073 241 V CB -0.766 31.159 31.823 0.169 0.000 0.699 241 V HN 0.637 nan 8.190 nan 0.000 0.463 242 F N 0.552 120.535 119.950 0.056 0.000 2.102 242 F HA -0.162 4.365 4.527 0.000 0.000 0.298 242 F C 1.949 177.660 175.800 -0.148 0.000 1.105 242 F CA 1.788 59.758 58.000 -0.050 0.000 1.239 242 F CB -0.288 38.627 39.000 -0.141 0.000 0.991 242 F HN 0.156 nan 8.300 nan 0.000 0.474 243 F N 0.088 120.128 119.950 0.151 0.000 2.407 243 F HA -0.082 4.445 4.527 0.000 0.000 0.299 243 F C 2.573 178.390 175.800 0.028 0.000 1.097 243 F CA 1.157 59.206 58.000 0.082 0.000 1.422 243 F CB -0.916 38.209 39.000 0.207 0.000 1.067 243 F HN -0.085 nan 8.300 nan 0.000 0.539 244 S N -0.119 115.713 115.700 0.221 0.000 2.355 244 S HA -0.134 4.336 4.470 0.000 0.000 0.222 244 S C 2.417 177.095 174.600 0.131 0.000 1.031 244 S CA 1.064 59.398 58.200 0.222 0.000 0.993 244 S CB -0.611 62.770 63.200 0.302 0.000 0.859 244 S HN 0.350 nan 8.310 nan 0.000 0.453 245 A N 1.580 124.415 122.820 0.025 0.000 1.902 245 A HA 0.023 4.343 4.320 0.000 0.000 0.217 245 A C 2.085 179.618 177.584 -0.085 0.000 1.181 245 A CA 0.960 52.984 52.037 -0.020 0.000 0.623 245 A CB -0.780 18.168 19.000 -0.085 0.000 0.818 245 A HN 0.438 nan 8.150 nan 0.000 0.443 246 L N 0.411 121.483 121.223 -0.251 0.000 1.990 246 L HA -0.280 4.060 4.340 0.000 0.000 0.213 246 L C 2.917 179.772 176.870 -0.026 0.000 1.072 246 L CA 2.581 57.290 54.840 -0.218 0.000 0.755 246 L CB -0.700 41.174 42.059 -0.309 0.000 0.889 246 L HN 0.763 nan 8.230 nan 0.000 0.432 247 C N -0.667 118.655 119.300 0.038 0.000 2.419 247 C HA -0.131 4.329 4.460 0.000 0.000 0.283 247 C C 2.536 177.618 174.990 0.154 0.000 1.373 247 C CA 0.157 59.200 59.018 0.041 0.000 1.781 247 C CB -0.539 27.251 27.740 0.083 0.000 1.886 247 C HN 0.538 nan 8.230 nan 0.000 0.520 248 M N -0.126 119.589 119.600 0.193 0.000 2.545 248 M HA 0.232 4.712 4.480 0.000 0.000 0.264 248 M C 1.939 178.356 176.300 0.195 0.000 1.155 248 M CA 0.667 56.116 55.300 0.248 0.000 1.162 248 M CB -1.034 31.721 32.600 0.259 0.000 1.330 248 M HN 0.401 nan 8.290 nan 0.000 0.479 249 I N 1.748 122.398 120.570 0.135 0.000 2.614 249 I HA -0.157 4.013 4.170 0.000 0.000 0.258 249 I C 1.933 178.120 176.117 0.117 0.000 1.189 249 I CA 1.062 62.432 61.300 0.117 0.000 1.462 249 I CB -0.251 37.786 38.000 0.062 0.000 1.092 249 I HN 0.295 nan 8.210 nan 0.000 0.442 250 I N -3.439 117.214 120.570 0.138 0.000 3.793 250 I HA 0.158 4.328 4.170 0.000 0.000 0.315 250 I C 0.129 176.399 176.117 0.255 0.000 1.275 250 I CA 0.086 61.493 61.300 0.178 0.000 1.214 250 I CB -0.621 37.486 38.000 0.179 0.000 1.018 250 I HN -0.099 nan 8.210 nan 0.000 0.439 251 T N 2.455 117.154 114.554 0.241 0.000 2.733 251 T HA 0.545 4.895 4.350 0.000 0.000 0.294 251 T C 0.886 175.629 174.700 0.071 0.000 0.956 251 T CA 0.414 62.617 62.100 0.170 0.000 0.987 251 T CB 1.149 70.160 68.868 0.239 0.000 0.920 251 T HN 0.626 nan 8.240 nan 0.000 0.470 252 G N 2.795 111.649 108.800 0.090 0.000 2.157 252 G HA2 -0.297 3.663 3.960 0.000 0.000 0.239 252 G HA3 -0.297 3.663 3.960 0.000 0.000 0.239 252 G C 0.723 175.681 174.900 0.097 0.000 0.982 252 G CA 0.952 46.138 45.100 0.143 0.000 0.650 252 G HN 0.939 nan 8.290 nan 0.000 0.527 253 T N -2.140 112.506 114.554 0.154 0.000 3.426 253 T HA 0.406 4.756 4.350 0.000 0.000 0.195 253 T C 2.414 177.238 174.700 0.208 0.000 0.963 253 T CA 1.053 63.234 62.100 0.136 0.000 1.154 253 T CB -0.414 68.508 68.868 0.090 0.000 1.377 253 T HN 0.948 nan 8.240 nan 0.000 0.342 254 I N -2.365 118.308 120.570 0.171 0.000 2.500 254 I HA 0.335 4.505 4.170 0.000 0.000 0.252 254 I C 0.785 176.971 176.117 0.115 0.000 1.142 254 I CA -0.002 61.392 61.300 0.155 0.000 1.451 254 I CB 0.186 38.269 38.000 0.138 0.000 1.093 254 I HN 0.360 nan 8.210 nan 0.000 0.430 255 W N 2.556 123.769 121.300 -0.145 0.000 2.739 255 W HA 0.372 5.032 4.660 -0.000 0.000 0.331 255 W C -1.369 174.918 176.519 -0.387 0.000 1.049 255 W CA -0.887 56.168 57.345 -0.483 0.000 1.234 255 W CB 2.072 31.055 29.460 -0.795 0.000 1.404 255 W HN 0.190 nan 8.180 nan 0.000 0.477 256 F N 1.305 120.748 119.950 -0.845 0.000 3.022 256 F HA 0.334 4.861 4.527 -0.000 0.000 0.351 256 F C 0.058 175.651 175.800 -0.344 0.000 1.170 256 F CA -0.714 57.097 58.000 -0.316 0.000 1.066 256 F CB -0.431 38.489 39.000 -0.133 0.000 1.297 256 F HN -0.090 nan 8.300 nan 0.000 0.519 257 D N 0.848 120.625 120.400 -1.038 0.000 2.530 257 D HA 0.176 4.816 4.640 0.000 0.000 0.282 257 D C -0.077 176.219 176.300 -0.007 0.000 1.204 257 D CA -0.275 53.421 54.000 -0.506 0.000 1.093 257 D CB 0.389 40.737 40.800 -0.753 0.000 1.154 257 D HN 0.051 nan 8.370 nan 0.000 0.593 258 Q N -0.006 119.893 119.800 0.165 0.000 2.296 258 Q HA 0.028 4.368 4.340 0.000 0.000 0.262 258 Q C 0.691 177.048 176.000 0.594 0.000 0.981 258 Q CA -0.005 56.013 55.803 0.358 0.000 0.905 258 Q CB 0.820 29.707 28.738 0.247 0.000 1.186 258 Q HN 0.539 nan 8.270 nan 0.000 0.399 259 W N 1.984 123.636 121.300 0.588 0.000 2.350 259 W HA -0.188 4.472 4.660 0.000 0.000 0.289 259 W C 2.027 178.776 176.519 0.384 0.000 1.215 259 W CA 0.700 58.274 57.345 0.381 0.000 1.236 259 W CB 0.035 29.542 29.460 0.079 0.000 1.130 259 W HN 0.537 nan 8.180 nan 0.000 0.541 260 V N 0.883 121.064 119.914 0.444 0.000 2.380 260 V HA -0.308 3.812 4.120 0.000 0.000 0.251 260 V C 1.665 177.938 176.094 0.299 0.000 1.063 260 V CA 2.471 64.790 62.300 0.031 0.000 1.055 260 V CB -0.437 31.112 31.823 -0.457 0.000 0.657 260 V HN 0.082 nan 8.190 nan 0.000 0.455 261 D N -1.459 119.165 120.400 0.373 0.000 2.224 261 D HA -0.186 4.454 4.640 0.000 0.000 0.205 261 D C 1.609 178.157 176.300 0.413 0.000 0.965 261 D CA 1.275 55.491 54.000 0.360 0.000 0.852 261 D CB -0.339 40.662 40.800 0.335 0.000 0.947 261 D HN 0.781 nan 8.370 nan 0.000 0.494 262 W N 0.867 122.266 121.300 0.165 0.000 2.292 262 W HA -0.256 4.404 4.660 -0.000 0.000 0.304 262 W C 1.337 177.835 176.519 -0.036 0.000 1.228 262 W CA 1.374 58.551 57.345 -0.280 0.000 1.241 262 W CB -0.589 28.359 29.460 -0.853 0.000 1.142 262 W HN 0.002 nan 8.180 nan 0.000 0.520 263 W N 0.310 121.715 121.300 0.175 0.000 2.825 263 W HA -0.011 4.649 4.660 -0.000 0.000 0.243 263 W C 2.337 178.721 176.519 -0.226 0.000 1.293 263 W CA 1.041 58.347 57.345 -0.065 0.000 1.403 263 W CB -0.796 28.727 29.460 0.105 0.000 1.134 263 W HN 0.006 nan 8.180 nan 0.000 0.666 264 Q N 0.184 120.018 119.800 0.056 0.000 2.226 264 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 264 Q C 2.190 178.172 176.000 -0.029 0.000 0.975 264 Q CA 1.629 57.451 55.803 0.032 0.000 0.866 264 Q CB -0.743 28.042 28.738 0.078 0.000 0.915 264 Q HN 0.647 nan 8.270 nan 0.000 0.440 265 W N -0.125 121.073 121.300 -0.169 0.000 2.325 265 W HA -0.236 4.424 4.660 0.000 0.000 0.299 265 W C 1.445 177.922 176.519 -0.071 0.000 1.215 265 W CA 0.435 57.664 57.345 -0.193 0.000 1.244 265 W CB -1.144 28.092 29.460 -0.374 0.000 1.140 265 W HN 0.319 nan 8.180 nan 0.000 0.523 266 W N 2.361 123.055 121.300 -1.009 0.000 2.409 266 W HA -0.139 4.521 4.660 -0.000 0.000 0.299 266 W C 2.045 178.453 176.519 -0.186 0.000 1.203 266 W CA 2.079 58.910 57.345 -0.857 0.000 1.298 266 W CB -0.663 28.197 29.460 -1.000 0.000 1.127 266 W HN -0.225 nan 8.180 nan 0.000 0.528 267 V N 1.650 121.568 119.914 0.007 0.000 2.515 267 V HA -0.212 3.908 4.120 0.000 0.000 0.250 267 V C 1.868 177.979 176.094 0.028 0.000 1.058 267 V CA 1.646 63.957 62.300 0.019 0.000 1.064 267 V CB -0.724 31.119 31.823 0.033 0.000 0.675 267 V HN -0.108 nan 8.190 nan 0.000 0.461 268 K N 0.067 120.449 120.400 -0.030 0.000 2.417 268 K HA 0.298 4.618 4.320 0.000 0.000 0.196 268 K C 0.304 176.792 176.600 -0.187 0.000 1.023 268 K CA -0.115 56.139 56.287 -0.056 0.000 1.122 268 K CB -0.559 31.928 32.500 -0.021 0.000 0.850 268 K HN 0.371 nan 8.250 nan 0.000 0.521 269 L N 3.021 124.015 121.223 -0.381 0.000 2.559 269 L HA -0.019 4.321 4.340 0.000 0.000 0.274 269 L C -0.966 175.357 176.870 -0.912 0.000 1.205 269 L CA -0.972 53.348 54.840 -0.866 0.000 0.907 269 L CB 0.277 41.320 42.059 -1.693 0.000 1.153 269 L HN -0.002 nan 8.230 nan 0.000 0.490 270 P HA -0.241 nan 4.420 nan 0.000 0.217 270 P C 1.289 178.459 177.300 -0.216 0.000 1.158 270 P CA 1.823 64.750 63.100 -0.287 0.000 0.887 270 P CB -0.229 31.423 31.700 -0.080 0.000 0.792 271 W N -0.248 120.852 121.300 -0.333 0.000 2.341 271 W HA -0.114 4.546 4.660 -0.000 0.000 0.283 271 W C 1.523 177.959 176.519 -0.138 0.000 1.215 271 W CA 0.993 58.161 57.345 -0.295 0.000 1.211 271 W CB -2.416 26.779 29.460 -0.442 0.000 1.131 271 W HN 0.333 nan 8.180 nan 0.000 0.552 272 W N -1.897 119.337 121.300 -0.110 0.000 2.121 272 W HA 0.695 5.355 4.660 -0.000 0.000 0.275 272 W C 1.741 178.178 176.519 -0.137 0.000 0.903 272 W CA -0.746 56.537 57.345 -0.104 0.000 1.253 272 W CB -1.237 28.158 29.460 -0.109 0.000 1.016 272 W HN -0.148 nan 8.180 nan 0.000 0.537 273 A N 2.146 125.050 122.820 0.140 0.000 1.971 273 A HA -0.278 4.042 4.320 0.000 0.000 0.222 273 A C 1.682 179.299 177.584 0.055 0.000 1.182 273 A CA 2.373 54.454 52.037 0.074 0.000 0.649 273 A CB -0.704 18.285 19.000 -0.018 0.000 0.818 273 A HN 0.404 nan 8.150 nan 0.000 0.458 274 N N -0.848 117.885 118.700 0.055 0.000 2.184 274 N HA 0.225 4.965 4.740 0.000 0.000 0.206 274 N C -0.220 175.317 175.510 0.044 0.000 1.151 274 N CA -0.044 53.029 53.050 0.038 0.000 0.878 274 N CB 0.388 38.891 38.487 0.026 0.000 1.014 274 N HN 0.472 nan 8.380 nan 0.000 0.512 275 I N 2.915 123.524 120.570 0.066 0.000 2.533 275 I HA 0.140 4.310 4.170 0.000 0.000 0.284 275 I C -1.868 174.268 176.117 0.031 0.000 1.109 275 I CA -1.277 60.058 61.300 0.057 0.000 1.412 275 I CB 0.156 38.208 38.000 0.087 0.000 1.396 275 I HN -0.252 nan 8.210 nan 0.000 0.543 276 P HA 0.446 nan 4.420 nan 0.000 0.277 276 P C 0.170 177.473 177.300 0.004 0.000 1.271 276 P CA 0.107 63.214 63.100 0.011 0.000 0.795 276 P CB 0.718 32.424 31.700 0.011 0.000 1.101 277 G N -1.343 107.455 108.800 -0.003 0.000 2.728 277 G HA2 0.380 4.340 3.960 0.000 0.000 0.294 277 G HA3 0.380 4.340 3.960 0.000 0.000 0.294 277 G C 0.112 175.000 174.900 -0.020 0.000 1.342 277 G CA -0.023 45.072 45.100 -0.009 0.000 0.866 277 G HN 1.091 nan 8.290 nan 0.000 0.534 278 G N -1.597 107.188 108.800 -0.024 0.000 2.562 278 G HA2 0.058 4.018 3.960 0.000 0.000 0.250 278 G HA3 0.058 4.018 3.960 0.000 0.000 0.250 278 G C 0.884 175.766 174.900 -0.030 0.000 1.269 278 G CA 0.703 45.782 45.100 -0.036 0.000 0.919 278 G HN 1.654 nan 8.290 nan 0.000 0.574 279 I N 0.775 121.323 120.570 -0.037 0.000 2.867 279 I HA 0.090 4.260 4.170 0.000 0.000 0.265 279 I C 1.731 177.834 176.117 -0.023 0.000 1.162 279 I CA 1.009 62.293 61.300 -0.027 0.000 1.471 279 I CB -0.813 37.169 38.000 -0.029 0.000 1.123 279 I HN 0.429 nan 8.210 nan 0.000 0.440 280 N N 1.154 119.836 118.700 -0.030 0.000 2.273 280 N HA 0.294 5.034 4.740 0.000 0.000 0.231 280 N C 0.542 176.042 175.510 -0.016 0.000 1.134 280 N CA 0.207 53.244 53.050 -0.022 0.000 0.856 280 N CB 1.644 40.115 38.487 -0.026 0.000 1.068 280 N HN 0.313 nan 8.380 nan 0.000 0.510 281 G N 0.000 108.791 108.800 -0.015 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 45.096 45.100 -0.006 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925