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 1z0u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRAAVVYKTD GHVKRIEEAL KRLEVEVELF NQPSEELENF DFIVSVGGDG DATA SEQUENCE TILRILQKLK RCPPIFGINT GRVGLLTHAS PENFEVELKK AVEKFEVERF DATA SEQUENCE PRVSCSAMPD VLALNEIAVL SRKPAKMIDV ALRVDGVEVD RIRCDGFIVA DATA SEQUENCE TQIGSTGYAF SAGGPVVEPY LECFILIPIA PFRFGWKPYV VSMERKIEVI DATA SEQUENCE AEKAIVVADG QKSVDFDGEI TIEKSEFPAV FFKNEKRFRN LFGKVRSIG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.355 176.300 0.092 0.000 1.140 1 M CA 0.000 55.366 55.300 0.110 0.000 0.988 1 M CB 0.000 32.740 32.600 0.233 0.000 1.302 2 R N 1.438 121.985 120.500 0.078 0.000 2.439 2 R HA 0.925 5.265 4.340 0.001 0.000 0.310 2 R C -1.542 174.801 176.300 0.072 0.000 0.955 2 R CA -0.635 55.520 56.100 0.092 0.000 0.853 2 R CB 1.944 32.292 30.300 0.080 0.000 1.171 2 R HN 0.685 nan 8.270 nan 0.000 0.449 3 A N 2.574 125.329 122.820 -0.108 0.000 2.356 3 A HA 0.808 5.129 4.320 0.001 0.000 0.323 3 A C -0.815 176.588 177.584 -0.301 0.000 1.119 3 A CA -0.753 51.020 52.037 -0.440 0.000 0.790 3 A CB 1.777 20.096 19.000 -1.136 0.000 1.273 3 A HN 0.927 nan 8.150 nan 0.000 0.452 4 A N 1.007 123.480 122.820 -0.578 0.000 2.292 4 A HA 0.620 4.941 4.320 0.001 0.000 0.319 4 A C -0.663 176.792 177.584 -0.215 0.000 1.206 4 A CA -0.396 51.268 52.037 -0.622 0.000 0.835 4 A CB 0.603 18.900 19.000 -1.172 0.000 1.164 4 A HN 1.064 nan 8.150 nan 0.000 0.505 5 V N 3.777 123.680 119.914 -0.018 0.000 2.347 5 V HA 0.364 4.485 4.120 0.001 0.000 0.280 5 V C -0.337 175.850 176.094 0.156 0.000 1.021 5 V CA -0.403 61.941 62.300 0.072 0.000 0.847 5 V CB 1.270 33.153 31.823 0.100 0.000 0.990 5 V HN 0.614 nan 8.190 nan 0.000 0.444 6 V N 6.903 126.873 119.914 0.093 0.000 2.384 6 V HA 0.564 4.684 4.120 0.001 0.000 0.287 6 V C -0.639 175.515 176.094 0.100 0.000 1.020 6 V CA -0.656 61.670 62.300 0.044 0.000 0.850 6 V CB 1.087 32.870 31.823 -0.067 0.000 0.987 6 V HN 0.868 nan 8.190 nan 0.000 0.436 7 Y N 2.593 122.917 120.300 0.040 0.000 2.545 7 Y HA 0.640 5.190 4.550 0.001 0.000 0.348 7 Y C 0.629 176.543 175.900 0.024 0.000 1.002 7 Y CA -1.114 57.001 58.100 0.024 0.000 1.039 7 Y CB 1.912 40.383 38.460 0.018 0.000 1.271 7 Y HN 0.425 nan 8.280 nan 0.000 0.467 8 K N 0.826 121.346 120.400 0.199 0.000 2.172 8 K HA 0.096 4.416 4.320 0.001 0.000 0.203 8 K C -0.092 176.649 176.600 0.235 0.000 1.040 8 K CA 1.277 57.633 56.287 0.114 0.000 0.974 8 K CB 0.298 32.838 32.500 0.067 0.000 0.857 8 K HN 0.792 nan 8.250 nan 0.000 0.464 9 T N 1.262 115.974 114.554 0.263 0.000 2.912 9 T HA 0.190 4.540 4.350 0.001 0.000 0.288 9 T C -0.914 173.854 174.700 0.113 0.000 1.030 9 T CA -0.689 61.537 62.100 0.210 0.000 1.020 9 T CB 1.555 70.482 68.868 0.098 0.000 1.056 9 T HN 0.346 nan 8.240 nan 0.000 0.480 10 D N 1.562 121.915 120.400 -0.078 0.000 2.561 10 D HA 0.245 4.885 4.640 0.001 0.000 0.232 10 D C 1.614 177.785 176.300 -0.214 0.000 1.198 10 D CA -0.237 53.523 54.000 -0.401 0.000 0.826 10 D CB -0.143 40.359 40.800 -0.497 0.000 0.992 10 D HN 0.601 nan 8.370 nan 0.000 0.490 11 G N 0.401 109.148 108.800 -0.088 0.000 2.514 11 G HA2 -0.310 3.650 3.960 0.001 0.000 0.217 11 G HA3 -0.310 3.650 3.960 0.001 0.000 0.217 11 G C 0.953 175.751 174.900 -0.170 0.000 1.198 11 G CA 0.701 45.761 45.100 -0.066 0.000 0.780 11 G HN 0.452 nan 8.290 nan 0.000 0.565 12 H N -1.513 117.492 119.070 -0.108 0.000 2.542 12 H HA 0.406 4.963 4.556 0.000 0.000 0.283 12 H C 2.026 177.268 175.328 -0.144 0.000 1.059 12 H CA -0.345 55.646 56.048 -0.096 0.000 1.162 12 H CB 0.930 30.629 29.762 -0.105 0.000 1.539 12 H HN 0.166 nan 8.280 nan 0.000 0.543 13 V N 0.244 120.078 119.914 -0.133 0.000 2.427 13 V HA -0.234 3.886 4.120 0.001 0.000 0.248 13 V C 2.357 178.398 176.094 -0.089 0.000 1.051 13 V CA 1.794 63.992 62.300 -0.170 0.000 1.048 13 V CB -0.110 31.487 31.823 -0.377 0.000 0.666 13 V HN 0.324 nan 8.190 nan 0.000 0.456 14 K N -0.198 120.153 120.400 -0.081 0.000 2.032 14 K HA -0.193 4.128 4.320 0.001 0.000 0.209 14 K C 2.343 178.962 176.600 0.032 0.000 1.048 14 K CA 1.358 57.626 56.287 -0.032 0.000 0.927 14 K CB -0.086 32.387 32.500 -0.045 0.000 0.712 14 K HN 0.211 nan 8.250 nan 0.000 0.441 15 R N 0.442 120.989 120.500 0.079 0.000 2.120 15 R HA -0.079 4.261 4.340 0.001 0.000 0.234 15 R C 2.265 178.753 176.300 0.313 0.000 1.123 15 R CA 1.239 57.470 56.100 0.218 0.000 0.975 15 R CB -0.745 29.781 30.300 0.376 0.000 0.866 15 R HN 0.366 nan 8.270 nan 0.000 0.446 16 I N 0.873 121.545 120.570 0.170 0.000 2.315 16 I HA -0.205 3.966 4.170 0.001 0.000 0.248 16 I C 2.113 178.301 176.117 0.118 0.000 1.117 16 I CA 1.180 62.549 61.300 0.116 0.000 1.404 16 I CB -0.252 37.677 38.000 -0.118 0.000 1.071 16 I HN 0.188 nan 8.210 nan 0.000 0.419 17 E N 0.778 121.019 120.200 0.068 0.000 2.077 17 E HA -0.251 4.099 4.350 0.001 0.000 0.193 17 E C 2.048 178.689 176.600 0.069 0.000 0.989 17 E CA 1.364 57.797 56.400 0.055 0.000 0.800 17 E CB -0.068 29.649 29.700 0.028 0.000 0.746 17 E HN 0.544 nan 8.360 nan 0.000 0.452 18 E N 0.442 120.690 120.200 0.080 0.000 2.152 18 E HA -0.128 4.222 4.350 0.001 0.000 0.192 18 E C 2.027 178.673 176.600 0.075 0.000 0.983 18 E CA 0.750 57.191 56.400 0.068 0.000 0.818 18 E CB -0.051 29.686 29.700 0.061 0.000 0.758 18 E HN 0.210 nan 8.360 nan 0.000 0.467 19 A N 1.219 124.110 122.820 0.118 0.000 1.873 19 A HA -0.131 4.190 4.320 0.001 0.000 0.215 19 A C 2.169 179.802 177.584 0.081 0.000 1.186 19 A CA 0.982 53.078 52.037 0.098 0.000 0.616 19 A CB -0.575 18.532 19.000 0.178 0.000 0.823 19 A HN 0.130 nan 8.150 nan 0.000 0.442 20 L N -0.653 120.632 121.223 0.103 0.000 2.201 20 L HA -0.154 4.186 4.340 0.001 0.000 0.212 20 L C 2.553 179.473 176.870 0.084 0.000 1.105 20 L CA 1.705 56.608 54.840 0.105 0.000 0.775 20 L CB -0.307 41.818 42.059 0.111 0.000 0.913 20 L HN 0.516 nan 8.230 nan 0.000 0.440 21 K N 0.500 120.940 120.400 0.066 0.000 2.025 21 K HA -0.145 4.176 4.320 0.001 0.000 0.207 21 K C 2.257 178.882 176.600 0.043 0.000 1.049 21 K CA 1.113 57.430 56.287 0.050 0.000 0.933 21 K CB -0.000 32.524 32.500 0.041 0.000 0.714 21 K HN 0.120 nan 8.250 nan 0.000 0.438 22 R N 0.358 120.880 120.500 0.037 0.000 2.159 22 R HA -0.075 4.266 4.340 0.001 0.000 0.237 22 R C 1.920 178.236 176.300 0.027 0.000 1.131 22 R CA 1.086 57.201 56.100 0.025 0.000 0.982 22 R CB -0.247 30.061 30.300 0.014 0.000 0.868 22 R HN 0.272 nan 8.270 nan 0.000 0.453 23 L N 0.770 122.017 121.223 0.039 0.000 2.627 23 L HA 0.034 4.375 4.340 0.001 0.000 0.233 23 L C 0.060 176.968 176.870 0.064 0.000 1.144 23 L CA 0.282 55.151 54.840 0.048 0.000 0.892 23 L CB -0.210 41.885 42.059 0.060 0.000 1.039 23 L HN 0.201 nan 8.230 nan 0.000 0.442 24 E N -0.646 119.588 120.200 0.056 0.000 2.539 24 E HA -0.198 4.152 4.350 0.001 0.000 0.253 24 E C -0.435 176.213 176.600 0.079 0.000 1.145 24 E CA 0.020 56.454 56.400 0.056 0.000 0.738 24 E CB -1.278 28.448 29.700 0.044 0.000 1.308 24 E HN 0.196 nan 8.360 nan 0.000 0.409 25 V N 0.927 120.902 119.914 0.101 0.000 2.472 25 V HA 0.181 4.301 4.120 0.001 0.000 0.290 25 V C 0.590 176.731 176.094 0.077 0.000 1.037 25 V CA -0.450 61.924 62.300 0.122 0.000 0.908 25 V CB 1.667 33.614 31.823 0.207 0.000 0.985 25 V HN 0.193 nan 8.190 nan 0.000 0.454 26 E N 3.262 123.500 120.200 0.065 0.000 2.338 26 E HA 0.413 4.764 4.350 0.001 0.000 0.272 26 E C -1.399 175.235 176.600 0.057 0.000 1.029 26 E CA -0.314 56.120 56.400 0.058 0.000 0.872 26 E CB 1.486 31.221 29.700 0.059 0.000 1.015 26 E HN 0.480 nan 8.360 nan 0.000 0.417 27 V N 4.666 124.613 119.914 0.056 0.000 2.495 27 V HA 0.290 4.410 4.120 0.001 0.000 0.298 27 V C -0.428 175.706 176.094 0.066 0.000 1.031 27 V CA -0.776 61.552 62.300 0.045 0.000 0.871 27 V CB 1.759 33.600 31.823 0.031 0.000 0.988 27 V HN 0.674 nan 8.190 nan 0.000 0.432 28 E N 4.471 124.718 120.200 0.079 0.000 2.187 28 E HA 0.549 4.899 4.350 0.001 0.000 0.268 28 E C -1.147 175.438 176.600 -0.026 0.000 0.896 28 E CA -0.527 55.897 56.400 0.041 0.000 0.766 28 E CB 2.734 32.554 29.700 0.200 0.000 1.142 28 E HN 0.497 nan 8.360 nan 0.000 0.408 29 L N 3.051 124.219 121.223 -0.092 0.000 2.307 29 L HA 0.490 4.830 4.340 0.001 0.000 0.282 29 L C -0.522 176.226 176.870 -0.203 0.000 1.051 29 L CA -0.579 54.263 54.840 0.003 0.000 0.804 29 L CB 0.501 42.617 42.059 0.094 0.000 1.197 29 L HN 0.365 nan 8.230 nan 0.000 0.431 30 F N 1.540 121.452 119.950 -0.063 0.000 2.547 30 F HA 0.292 4.819 4.527 0.000 0.000 0.316 30 F C 0.677 176.237 175.800 -0.400 0.000 1.121 30 F CA -0.833 57.068 58.000 -0.164 0.000 0.911 30 F CB 1.565 40.468 39.000 -0.162 0.000 1.179 30 F HN 0.515 nan 8.300 nan 0.000 0.443 31 N N 1.402 119.926 118.700 -0.293 0.000 2.203 31 N HA 0.120 4.861 4.740 0.001 0.000 0.207 31 N C -0.584 174.775 175.510 -0.252 0.000 1.130 31 N CA 0.044 52.739 53.050 -0.591 0.000 0.861 31 N CB 0.506 38.572 38.487 -0.701 0.000 1.005 31 N HN 0.723 nan 8.380 nan 0.000 0.507 32 Q N 0.250 119.997 119.800 -0.088 0.000 2.345 32 Q HA 0.492 4.833 4.340 0.001 0.000 0.275 32 Q C -2.840 173.157 176.000 -0.005 0.000 1.063 32 Q CA -1.794 53.984 55.803 -0.041 0.000 0.819 32 Q CB 2.758 31.488 28.738 -0.014 0.000 1.356 32 Q HN 0.080 nan 8.270 nan 0.000 0.418 33 P HA 0.066 nan 4.420 nan 0.000 0.269 33 P C -1.019 176.245 177.300 -0.060 0.000 1.215 33 P CA -0.003 63.034 63.100 -0.106 0.000 0.780 33 P CB 0.758 32.405 31.700 -0.088 0.000 0.898 34 S N -0.657 114.977 115.700 -0.110 0.000 2.588 34 S HA 0.256 4.726 4.470 0.001 0.000 0.269 34 S C 0.628 175.194 174.600 -0.056 0.000 1.157 34 S CA -0.759 57.425 58.200 -0.028 0.000 0.824 34 S CB 1.207 64.458 63.200 0.086 0.000 1.126 34 S HN 0.363 nan 8.310 nan 0.000 0.464 35 E N 0.589 120.781 120.200 -0.012 0.000 2.265 35 E HA -0.167 4.183 4.350 0.001 0.000 0.196 35 E C 1.517 178.131 176.600 0.023 0.000 0.996 35 E CA 1.070 57.464 56.400 -0.011 0.000 0.832 35 E CB -0.091 29.604 29.700 -0.008 0.000 0.756 35 E HN 0.802 nan 8.360 nan 0.000 0.491 36 E N 0.971 121.217 120.200 0.077 0.000 2.331 36 E HA -0.190 4.160 4.350 0.001 0.000 0.199 36 E C 1.712 178.455 176.600 0.238 0.000 1.008 36 E CA 0.466 56.971 56.400 0.175 0.000 0.843 36 E CB -0.023 29.870 29.700 0.323 0.000 0.761 36 E HN 0.299 nan 8.360 nan 0.000 0.507 37 L N 0.689 121.927 121.223 0.025 0.000 2.456 37 L HA -0.102 4.239 4.340 0.001 0.000 0.224 37 L C 2.047 179.022 176.870 0.175 0.000 1.148 37 L CA 0.720 55.550 54.840 -0.016 0.000 0.825 37 L CB -0.259 41.589 42.059 -0.351 0.000 0.937 37 L HN 0.165 nan 8.230 nan 0.000 0.450 38 E N 0.427 120.688 120.200 0.101 0.000 2.268 38 E HA -0.157 4.193 4.350 0.001 0.000 0.195 38 E C 0.815 177.462 176.600 0.078 0.000 0.995 38 E CA 0.707 57.151 56.400 0.075 0.000 0.836 38 E CB -0.178 29.536 29.700 0.023 0.000 0.763 38 E HN 0.657 nan 8.360 nan 0.000 0.491 39 N N -0.012 118.718 118.700 0.050 0.000 2.416 39 N HA 0.071 4.811 4.740 0.001 0.000 0.215 39 N C -0.866 174.356 175.510 -0.480 0.000 1.208 39 N CA -0.154 52.781 53.050 -0.192 0.000 0.834 39 N CB 0.183 38.497 38.487 -0.288 0.000 1.072 39 N HN -0.059 nan 8.380 nan 0.000 0.472 40 F N -0.714 119.245 119.950 0.015 0.000 2.593 40 F HA 0.289 4.816 4.527 0.000 0.000 0.320 40 F C 1.039 176.870 175.800 0.052 0.000 1.060 40 F CA -1.140 56.866 58.000 0.011 0.000 0.940 40 F CB 1.385 40.371 39.000 -0.023 0.000 1.268 40 F HN -0.115 nan 8.300 nan 0.000 0.475 41 D N 0.983 121.536 120.400 0.254 0.000 2.194 41 D HA -0.013 4.627 4.640 0.001 0.000 0.204 41 D C -0.150 176.499 176.300 0.581 0.000 0.964 41 D CA 1.625 55.830 54.000 0.341 0.000 0.846 41 D CB 0.194 41.191 40.800 0.328 0.000 0.962 41 D HN 0.307 nan 8.370 nan 0.000 0.490 42 F N -1.416 118.741 119.950 0.344 0.000 2.741 42 F HA 0.533 5.060 4.527 0.000 0.000 0.311 42 F C -1.811 174.112 175.800 0.206 0.000 1.149 42 F CA -1.397 56.776 58.000 0.288 0.000 0.930 42 F CB 1.011 40.280 39.000 0.448 0.000 1.312 42 F HN -0.387 nan 8.300 nan 0.000 0.450 43 I N 2.595 123.363 120.570 0.330 0.000 2.436 43 I HA 0.514 4.684 4.170 0.001 0.000 0.289 43 I C -1.125 175.169 176.117 0.295 0.000 1.010 43 I CA -1.241 60.133 61.300 0.122 0.000 1.098 43 I CB 2.071 40.089 38.000 0.030 0.000 1.266 43 I HN 0.491 nan 8.210 nan 0.000 0.434 44 V N 4.782 124.817 119.914 0.203 0.000 2.370 44 V HA 0.312 4.433 4.120 0.001 0.000 0.279 44 V C 0.152 176.348 176.094 0.170 0.000 1.029 44 V CA -0.335 62.123 62.300 0.264 0.000 0.870 44 V CB 1.538 33.488 31.823 0.212 0.000 0.984 44 V HN 0.765 nan 8.190 nan 0.000 0.451 45 S N 4.793 120.610 115.700 0.195 0.000 2.456 45 S HA 0.646 5.116 4.470 0.001 0.000 0.316 45 S C -0.729 173.939 174.600 0.112 0.000 1.089 45 S CA -0.510 57.768 58.200 0.130 0.000 1.101 45 S CB 1.129 64.410 63.200 0.134 0.000 0.995 45 S HN 0.479 nan 8.310 nan 0.000 0.468 46 V N 5.295 125.266 119.914 0.096 0.000 2.357 46 V HA 0.889 5.009 4.120 0.001 0.000 0.284 46 V C 0.970 177.105 176.094 0.068 0.000 1.018 46 V CA 0.352 62.693 62.300 0.067 0.000 0.841 46 V CB 0.264 32.131 31.823 0.073 0.000 0.991 46 V HN 1.201 nan 8.190 nan 0.000 0.437 47 G N 3.716 112.536 108.800 0.034 0.000 2.366 47 G HA2 0.477 4.437 3.960 0.001 0.000 0.190 47 G HA3 0.477 4.437 3.960 0.001 0.000 0.190 47 G C -0.190 174.710 174.900 -0.000 0.000 1.299 47 G CA 0.184 45.299 45.100 0.025 0.000 1.056 47 G HN 1.034 nan 8.290 nan 0.000 0.468 48 G N -1.551 107.244 108.800 -0.008 0.000 3.209 48 G HA2 0.518 4.478 3.960 0.001 0.000 0.236 48 G HA3 0.518 4.478 3.960 0.001 0.000 0.236 48 G C 0.184 175.063 174.900 -0.035 0.000 1.329 48 G CA 0.923 46.004 45.100 -0.032 0.000 1.015 48 G HN 0.379 nan 8.290 nan 0.000 0.571 49 D N -0.044 120.318 120.400 -0.063 0.000 2.097 49 D HA -0.088 4.553 4.640 0.001 0.000 0.195 49 D C 2.572 178.850 176.300 -0.036 0.000 0.989 49 D CA 1.722 55.681 54.000 -0.069 0.000 0.827 49 D CB -0.720 40.014 40.800 -0.110 0.000 0.966 49 D HN 0.412 nan 8.370 nan 0.000 0.456 50 G N 0.055 108.832 108.800 -0.038 0.000 2.503 50 G HA2 -0.304 3.656 3.960 0.001 0.000 0.221 50 G HA3 -0.304 3.656 3.960 0.001 0.000 0.221 50 G C 1.700 176.596 174.900 -0.007 0.000 1.131 50 G CA 1.711 46.796 45.100 -0.024 0.000 0.756 50 G HN 0.257 nan 8.290 nan 0.000 0.572 51 T N 1.115 115.668 114.554 -0.001 0.000 2.746 51 T HA -0.035 4.315 4.350 0.001 0.000 0.267 51 T C 2.383 177.098 174.700 0.025 0.000 1.039 51 T CA 0.983 63.089 62.100 0.009 0.000 1.142 51 T CB -0.134 68.744 68.868 0.017 0.000 0.866 51 T HN 0.278 nan 8.240 nan 0.000 0.444 52 I N 0.768 121.367 120.570 0.049 0.000 2.226 52 I HA -0.142 4.028 4.170 0.001 0.000 0.245 52 I C 2.225 178.390 176.117 0.081 0.000 1.100 52 I CA 1.124 62.484 61.300 0.100 0.000 1.374 52 I CB -0.404 37.699 38.000 0.172 0.000 1.057 52 I HN 0.205 nan 8.210 nan 0.000 0.413 53 L N 0.106 121.361 121.223 0.053 0.000 2.012 53 L HA -0.237 4.104 4.340 0.001 0.000 0.210 53 L C 2.735 179.619 176.870 0.022 0.000 1.073 53 L CA 1.579 56.443 54.840 0.041 0.000 0.748 53 L CB -0.661 41.411 42.059 0.022 0.000 0.891 53 L HN 0.178 nan 8.230 nan 0.000 0.431 54 R N -0.101 120.405 120.500 0.009 0.000 2.092 54 R HA -0.095 4.245 4.340 0.001 0.000 0.231 54 R C 2.283 178.573 176.300 -0.017 0.000 1.119 54 R CA 1.180 57.277 56.100 -0.005 0.000 0.970 54 R CB -0.321 29.972 30.300 -0.012 0.000 0.864 54 R HN 0.302 nan 8.270 nan 0.000 0.440 55 I N 0.678 121.237 120.570 -0.018 0.000 2.179 55 I HA -0.296 3.874 4.170 0.001 0.000 0.242 55 I C 2.113 178.207 176.117 -0.039 0.000 1.088 55 I CA 1.320 62.594 61.300 -0.044 0.000 1.357 55 I CB -0.188 37.791 38.000 -0.035 0.000 1.051 55 I HN 0.137 nan 8.210 nan 0.000 0.409 56 L N -0.026 121.191 121.223 -0.011 0.000 2.079 56 L HA -0.247 4.094 4.340 0.001 0.000 0.210 56 L C 2.618 179.480 176.870 -0.014 0.000 1.081 56 L CA 1.052 55.886 54.840 -0.011 0.000 0.752 56 L CB -0.580 41.494 42.059 0.024 0.000 0.896 56 L HN 0.337 nan 8.230 nan 0.000 0.433 57 Q N 0.078 119.873 119.800 -0.009 0.000 2.297 57 Q HA -0.164 4.176 4.340 0.001 0.000 0.208 57 Q C 1.735 177.718 176.000 -0.029 0.000 0.981 57 Q CA 1.101 56.897 55.803 -0.012 0.000 0.876 57 Q CB -0.080 28.654 28.738 -0.007 0.000 0.921 57 Q HN 0.393 nan 8.270 nan 0.000 0.446 58 K N 0.038 120.414 120.400 -0.040 0.000 2.404 58 K HA 0.204 4.524 4.320 0.001 0.000 0.194 58 K C 0.341 176.906 176.600 -0.058 0.000 1.023 58 K CA 0.083 56.340 56.287 -0.050 0.000 1.094 58 K CB 0.435 32.898 32.500 -0.062 0.000 0.841 58 K HN 0.164 nan 8.250 nan 0.000 0.523 59 L N 0.737 121.925 121.223 -0.058 0.000 2.333 59 L HA 0.326 4.667 4.340 0.001 0.000 0.280 59 L C 1.316 178.139 176.870 -0.079 0.000 1.004 59 L CA -0.443 54.361 54.840 -0.060 0.000 0.820 59 L CB 2.165 44.194 42.059 -0.050 0.000 1.247 59 L HN -0.153 nan 8.230 nan 0.000 0.416 60 K N 2.530 122.854 120.400 -0.126 0.000 2.057 60 K HA 0.144 4.464 4.320 0.001 0.000 0.209 60 K C 0.857 177.409 176.600 -0.080 0.000 1.028 60 K CA 0.052 56.182 56.287 -0.263 0.000 0.950 60 K CB 0.331 32.563 32.500 -0.446 0.000 0.784 60 K HN 0.483 nan 8.250 nan 0.000 0.448 61 R N 1.136 121.636 120.500 -0.001 0.000 2.389 61 R HA 0.086 4.427 4.340 0.001 0.000 0.295 61 R C -1.410 174.922 176.300 0.054 0.000 1.075 61 R CA -0.136 56.043 56.100 0.133 0.000 1.005 61 R CB 0.845 31.221 30.300 0.125 0.000 0.987 61 R HN 0.328 nan 8.270 nan 0.000 0.452 62 C N 7.959 127.285 119.300 0.043 0.000 2.271 62 C HA 0.539 4.999 4.460 0.001 0.000 0.323 62 C C -2.353 172.622 174.990 -0.026 0.000 1.245 62 C CA -2.346 56.661 59.018 -0.018 0.000 1.548 62 C CB 0.687 28.386 27.740 -0.069 0.000 2.214 62 C HN 0.692 nan 8.230 nan 0.000 0.477 63 P HA 0.251 nan 4.420 nan 0.000 0.271 63 P C -2.578 174.691 177.300 -0.052 0.000 1.218 63 P CA -0.944 62.176 63.100 0.033 0.000 0.780 63 P CB 0.092 31.864 31.700 0.120 0.000 0.901 64 P HA 0.064 nan 4.420 nan 0.000 0.264 64 P C -0.383 176.846 177.300 -0.118 0.000 1.193 64 P CA 0.812 63.688 63.100 -0.374 0.000 0.763 64 P CB 0.279 31.391 31.700 -0.980 0.000 0.810 65 I N 3.909 124.469 120.570 -0.017 0.000 2.359 65 I HA 0.328 4.498 4.170 0.001 0.000 0.294 65 I C 0.151 176.585 176.117 0.528 0.000 0.987 65 I CA -0.795 60.669 61.300 0.273 0.000 1.225 65 I CB 0.861 38.967 38.000 0.177 0.000 1.366 65 I HN 0.230 nan 8.210 nan 0.000 0.466 66 F N 5.117 125.271 119.950 0.341 0.000 2.402 66 F HA 0.669 5.196 4.527 0.001 0.000 0.355 66 F C 0.427 176.305 175.800 0.129 0.000 1.123 66 F CA -0.472 57.523 58.000 -0.008 0.000 1.021 66 F CB 1.265 40.183 39.000 -0.136 0.000 1.160 66 F HN 0.390 nan 8.300 nan 0.000 0.451 67 G N 7.406 116.206 108.800 -0.001 0.000 2.335 67 G HA2 0.529 4.489 3.960 0.001 0.000 0.316 67 G HA3 0.529 4.489 3.960 0.001 0.000 0.316 67 G C -0.960 173.896 174.900 -0.074 0.000 1.129 67 G CA -0.628 44.517 45.100 0.076 0.000 0.899 67 G HN 0.683 nan 8.290 nan 0.000 0.448 68 I N 2.304 122.897 120.570 0.039 0.000 2.312 68 I HA 0.125 4.296 4.170 0.001 0.000 0.290 68 I C -0.241 175.865 176.117 -0.019 0.000 1.008 68 I CA -0.883 60.429 61.300 0.020 0.000 1.226 68 I CB 1.607 39.617 38.000 0.016 0.000 1.371 68 I HN 0.343 nan 8.210 nan 0.000 0.468 69 N N 4.350 123.027 118.700 -0.039 0.000 2.406 69 N HA 0.121 4.861 4.740 0.001 0.000 0.251 69 N C 0.788 176.269 175.510 -0.048 0.000 1.069 69 N CA -0.144 52.877 53.050 -0.049 0.000 0.947 69 N CB 0.862 39.308 38.487 -0.068 0.000 1.111 69 N HN 0.684 nan 8.380 nan 0.000 0.497 70 T N -0.353 114.178 114.554 -0.038 0.000 3.001 70 T HA 0.279 4.629 4.350 0.001 0.000 0.251 70 T C 1.260 175.945 174.700 -0.026 0.000 1.040 70 T CA 0.094 62.175 62.100 -0.032 0.000 0.985 70 T CB -0.110 68.750 68.868 -0.015 0.000 1.011 70 T HN 0.305 nan 8.240 nan 0.000 0.509 71 G N 2.711 111.492 108.800 -0.032 0.000 2.466 71 G HA2 0.257 4.217 3.960 0.001 0.000 0.204 71 G HA3 0.257 4.217 3.960 0.001 0.000 0.204 71 G C 1.047 175.919 174.900 -0.048 0.000 1.600 71 G CA 0.546 45.623 45.100 -0.038 0.000 1.038 71 G HN 0.651 nan 8.290 nan 0.000 0.515 72 R N -2.659 117.803 120.500 -0.063 0.000 2.207 72 R HA 0.344 4.685 4.340 0.001 0.000 0.180 72 R C 2.189 178.439 176.300 -0.084 0.000 1.445 72 R CA 0.461 56.521 56.100 -0.067 0.000 1.217 72 R CB -0.443 29.817 30.300 -0.066 0.000 1.135 72 R HN 0.263 nan 8.270 nan 0.000 0.481 73 V N 0.954 120.803 119.914 -0.108 0.000 2.331 73 V HA 0.196 4.316 4.120 0.001 0.000 0.242 73 V C 1.192 177.199 176.094 -0.144 0.000 1.034 73 V CA 1.270 63.491 62.300 -0.131 0.000 1.027 73 V CB -0.748 30.975 31.823 -0.167 0.000 0.667 73 V HN 0.847 nan 8.190 nan 0.000 0.457 74 G N 0.443 109.151 108.800 -0.153 0.000 2.385 74 G HA2 -0.235 3.725 3.960 0.001 0.000 0.294 74 G HA3 -0.235 3.725 3.960 0.001 0.000 0.294 74 G C 0.410 175.174 174.900 -0.227 0.000 1.070 74 G CA 0.525 45.523 45.100 -0.170 0.000 1.172 74 G HN 0.379 nan 8.290 nan 0.000 0.516 75 L N -0.934 120.134 121.223 -0.258 0.000 2.217 75 L HA 0.115 4.455 4.340 0.001 0.000 0.211 75 L C 2.643 179.266 176.870 -0.411 0.000 1.107 75 L CA 1.025 55.672 54.840 -0.322 0.000 0.783 75 L CB -0.082 41.780 42.059 -0.327 0.000 0.919 75 L HN 0.520 nan 8.230 nan 0.000 0.442 76 L N -1.190 119.793 121.223 -0.400 0.000 2.585 76 L HA 0.092 4.432 4.340 0.001 0.000 0.226 76 L C 1.042 177.609 176.870 -0.505 0.000 1.113 76 L CA -0.134 54.379 54.840 -0.545 0.000 0.876 76 L CB -0.398 41.417 42.059 -0.406 0.000 1.072 76 L HN 0.282 nan 8.230 nan 0.000 0.468 77 T N -4.923 109.408 114.554 -0.371 0.000 2.927 77 T HA 0.267 4.617 4.350 0.001 0.000 0.281 77 T C 0.742 175.188 174.700 -0.422 0.000 0.998 77 T CA -0.525 61.418 62.100 -0.261 0.000 1.019 77 T CB 1.376 70.150 68.868 -0.157 0.000 1.061 77 T HN 0.094 nan 8.240 nan 0.000 0.518 78 H N -0.294 118.533 119.070 -0.404 0.000 2.855 78 H HA 0.550 5.107 4.556 0.000 0.000 0.259 78 H C 0.749 175.897 175.328 -0.300 0.000 0.972 78 H CA 0.097 55.883 56.048 -0.437 0.000 1.213 78 H CB 0.857 30.119 29.762 -0.833 0.000 1.451 78 H HN 0.842 nan 8.280 nan 0.000 0.484 79 A N 1.147 123.889 122.820 -0.130 0.000 2.602 79 A HA 0.507 4.827 4.320 0.001 0.000 0.290 79 A C -0.473 177.126 177.584 0.025 0.000 1.114 79 A CA -0.404 51.645 52.037 0.021 0.000 0.683 79 A CB 1.437 20.563 19.000 0.210 0.000 1.281 79 A HN 0.182 nan 8.150 nan 0.000 0.416 80 S N -0.333 115.402 115.700 0.059 0.000 2.722 80 S HA 0.678 5.148 4.470 0.001 0.000 0.292 80 S C -2.320 172.333 174.600 0.089 0.000 1.135 80 S CA -1.310 56.909 58.200 0.031 0.000 1.003 80 S CB 1.264 64.468 63.200 0.007 0.000 1.067 80 S HN 0.308 nan 8.310 nan 0.000 0.546 81 P HA -0.069 nan 4.420 nan 0.000 0.223 81 P C 0.953 178.319 177.300 0.110 0.000 1.144 81 P CA 0.926 63.980 63.100 -0.076 0.000 0.783 81 P CB 0.012 31.378 31.700 -0.556 0.000 0.771 82 E N -0.205 120.038 120.200 0.072 0.000 2.170 82 E HA -0.059 4.291 4.350 0.001 0.000 0.191 82 E C 1.067 177.693 176.600 0.043 0.000 0.981 82 E CA 0.907 57.346 56.400 0.064 0.000 0.830 82 E CB -0.914 28.807 29.700 0.035 0.000 0.775 82 E HN 0.448 nan 8.360 nan 0.000 0.470 83 N N 0.818 119.558 118.700 0.068 0.000 2.187 83 N HA -0.031 4.709 4.740 0.001 0.000 0.212 83 N C 1.310 176.853 175.510 0.056 0.000 1.152 83 N CA -0.326 52.742 53.050 0.030 0.000 0.872 83 N CB -0.702 37.809 38.487 0.041 0.000 1.025 83 N HN 0.174 nan 8.380 nan 0.000 0.514 84 F N 0.997 120.990 119.950 0.072 0.000 2.216 84 F HA 0.172 4.700 4.527 0.001 0.000 0.300 84 F C 1.603 177.454 175.800 0.086 0.000 1.085 84 F CA 0.839 58.925 58.000 0.144 0.000 1.326 84 F CB -0.321 38.771 39.000 0.153 0.000 1.027 84 F HN -0.028 nan 8.300 nan 0.000 0.497 85 E N 0.923 120.629 120.200 -0.822 0.000 2.106 85 E HA -0.105 4.245 4.350 0.001 0.000 0.192 85 E C 2.397 178.848 176.600 -0.247 0.000 0.984 85 E CA 1.312 57.328 56.400 -0.639 0.000 0.806 85 E CB -0.284 28.993 29.700 -0.706 0.000 0.750 85 E HN 0.361 nan 8.360 nan 0.000 0.458 86 V N 1.750 121.560 119.914 -0.173 0.000 2.358 86 V HA -0.216 3.905 4.120 0.001 0.000 0.246 86 V C 2.158 178.237 176.094 -0.024 0.000 1.047 86 V CA 1.630 63.882 62.300 -0.079 0.000 1.035 86 V CB -0.343 31.451 31.823 -0.050 0.000 0.658 86 V HN 0.200 nan 8.190 nan 0.000 0.452 87 E N -0.151 120.082 120.200 0.055 0.000 2.072 87 E HA -0.124 4.226 4.350 0.001 0.000 0.190 87 E C 2.176 178.828 176.600 0.087 0.000 0.982 87 E CA 0.856 57.361 56.400 0.175 0.000 0.803 87 E CB -0.428 29.485 29.700 0.355 0.000 0.755 87 E HN 0.518 nan 8.360 nan 0.000 0.453 88 L N 1.305 122.438 121.223 -0.151 0.000 2.043 88 L HA -0.238 4.102 4.340 0.001 0.000 0.212 88 L C 2.599 179.201 176.870 -0.446 0.000 1.075 88 L CA 1.664 56.050 54.840 -0.757 0.000 0.752 88 L CB -0.143 41.585 42.059 -0.551 0.000 0.891 88 L HN 0.077 nan 8.230 nan 0.000 0.432 89 K N -0.002 120.265 120.400 -0.222 0.000 2.026 89 K HA -0.217 4.103 4.320 0.001 0.000 0.208 89 K C 2.119 178.641 176.600 -0.130 0.000 1.048 89 K CA 1.501 57.697 56.287 -0.151 0.000 0.929 89 K CB 0.004 32.449 32.500 -0.092 0.000 0.713 89 K HN 0.311 nan 8.250 nan 0.000 0.439 90 K N -0.000 120.343 120.400 -0.094 0.000 2.097 90 K HA -0.111 4.209 4.320 0.001 0.000 0.206 90 K C 2.150 178.703 176.600 -0.078 0.000 1.049 90 K CA 1.174 57.432 56.287 -0.048 0.000 0.933 90 K CB -0.100 32.402 32.500 0.002 0.000 0.717 90 K HN 0.199 nan 8.250 nan 0.000 0.442 91 A N 1.308 124.014 122.820 -0.191 0.000 1.873 91 A HA -0.123 4.197 4.320 0.001 0.000 0.215 91 A C 2.387 179.698 177.584 -0.456 0.000 1.186 91 A CA 1.759 53.585 52.037 -0.352 0.000 0.616 91 A CB -0.728 17.891 19.000 -0.636 0.000 0.823 91 A HN 0.206 nan 8.150 nan 0.000 0.442 92 V N -2.278 117.343 119.914 -0.488 0.000 2.548 92 V HA -0.137 3.984 4.120 0.001 0.000 0.249 92 V C 1.844 177.993 176.094 0.091 0.000 1.055 92 V CA 2.118 64.276 62.300 -0.236 0.000 1.065 92 V CB -0.866 30.778 31.823 -0.299 0.000 0.681 92 V HN 0.572 nan 8.190 nan 0.000 0.462 93 E N 0.641 120.849 120.200 0.013 0.000 2.046 93 E HA -0.131 4.219 4.350 0.001 0.000 0.190 93 E C 2.299 178.962 176.600 0.105 0.000 0.982 93 E CA 1.342 57.774 56.400 0.054 0.000 0.800 93 E CB -0.147 29.562 29.700 0.015 0.000 0.756 93 E HN 0.604 nan 8.360 nan 0.000 0.449 94 K N -0.009 120.453 120.400 0.102 0.000 2.025 94 K HA -0.091 4.229 4.320 0.001 0.000 0.207 94 K C 0.394 177.145 176.600 0.252 0.000 1.049 94 K CA 0.446 56.813 56.287 0.135 0.000 0.933 94 K CB -0.108 32.454 32.500 0.103 0.000 0.714 94 K HN 0.029 nan 8.250 nan 0.000 0.438 95 F N 1.848 121.871 119.950 0.122 0.000 3.027 95 F HA -0.264 4.263 4.527 0.001 0.000 0.276 95 F C -0.545 175.342 175.800 0.146 0.000 0.967 95 F CA 0.427 58.549 58.000 0.203 0.000 0.929 95 F CB -1.077 38.001 39.000 0.129 0.000 0.873 95 F HN 0.101 nan 8.300 nan 0.000 0.787 96 E N 0.124 120.427 120.200 0.171 0.000 2.277 96 E HA 0.658 5.009 4.350 0.001 0.000 0.274 96 E C -0.393 176.226 176.600 0.031 0.000 1.022 96 E CA -0.778 55.684 56.400 0.104 0.000 0.853 96 E CB 2.525 32.291 29.700 0.110 0.000 1.086 96 E HN 0.086 nan 8.360 nan 0.000 0.397 97 V N 1.851 121.754 119.914 -0.018 0.000 3.102 97 V HA 0.400 4.521 4.120 0.001 0.000 0.312 97 V C -0.911 175.175 176.094 -0.013 0.000 1.135 97 V CA -0.579 61.668 62.300 -0.088 0.000 1.022 97 V CB 2.421 34.140 31.823 -0.172 0.000 1.056 97 V HN 0.701 nan 8.190 nan 0.000 0.436 98 E N 1.301 121.502 120.200 0.001 0.000 2.331 98 E HA 0.634 4.984 4.350 0.001 0.000 0.275 98 E C -1.397 175.119 176.600 -0.139 0.000 0.895 98 E CA -0.747 55.634 56.400 -0.033 0.000 0.753 98 E CB 2.185 31.970 29.700 0.142 0.000 1.216 98 E HN 0.572 nan 8.360 nan 0.000 0.434 99 R N 2.727 123.008 120.500 -0.366 0.000 2.621 99 R HA 0.526 4.866 4.340 0.001 0.000 0.292 99 R C -1.251 174.664 176.300 -0.641 0.000 0.969 99 R CA -0.694 55.208 56.100 -0.331 0.000 0.887 99 R CB 1.470 31.663 30.300 -0.179 0.000 1.180 99 R HN 0.319 nan 8.270 nan 0.000 0.450 100 F N 2.114 122.131 119.950 0.112 0.000 2.518 100 F HA 0.391 4.919 4.527 0.001 0.000 0.323 100 F C -2.058 173.773 175.800 0.052 0.000 1.129 100 F CA -2.623 55.431 58.000 0.090 0.000 0.920 100 F CB 2.023 41.101 39.000 0.130 0.000 1.160 100 F HN 0.224 nan 8.300 nan 0.000 0.440 101 P HA 0.181 nan 4.420 nan 0.000 0.268 101 P C -0.729 176.631 177.300 0.100 0.000 1.205 101 P CA -0.129 63.020 63.100 0.081 0.000 0.771 101 P CB 0.637 32.345 31.700 0.013 0.000 0.858 102 R N 1.070 121.626 120.500 0.093 0.000 2.732 102 R HA 0.627 4.967 4.340 0.001 0.000 0.278 102 R C -0.460 175.903 176.300 0.105 0.000 0.976 102 R CA -1.169 54.994 56.100 0.105 0.000 0.963 102 R CB 1.699 32.069 30.300 0.116 0.000 1.150 102 R HN 0.319 nan 8.270 nan 0.000 0.478 103 V N -1.111 118.877 119.914 0.124 0.000 2.881 103 V HA 0.717 4.838 4.120 0.001 0.000 0.316 103 V C -0.007 176.165 176.094 0.130 0.000 1.070 103 V CA -0.720 61.673 62.300 0.155 0.000 0.976 103 V CB 1.808 33.785 31.823 0.256 0.000 1.038 103 V HN 0.912 nan 8.190 nan 0.000 0.446 104 S N 1.848 117.620 115.700 0.121 0.000 2.704 104 S HA 0.848 5.318 4.470 0.001 0.000 0.305 104 S C -0.153 174.480 174.600 0.055 0.000 1.107 104 S CA -0.160 58.088 58.200 0.081 0.000 0.993 104 S CB 1.417 64.663 63.200 0.077 0.000 1.110 104 S HN 2.250 nan 8.310 nan 0.000 0.534 105 C N 0.677 119.986 119.300 0.016 0.000 2.797 105 C HA 0.784 5.244 4.460 0.001 0.000 0.306 105 C C 1.492 176.456 174.990 -0.043 0.000 1.207 105 C CA 0.063 59.065 59.018 -0.028 0.000 1.507 105 C CB 0.837 28.540 27.740 -0.062 0.000 2.028 105 C HN 1.156 nan 8.230 nan 0.000 0.475 106 S N 2.408 118.070 115.700 -0.063 0.000 2.481 106 S HA 0.011 4.482 4.470 0.001 0.000 0.231 106 S C 1.620 176.183 174.600 -0.061 0.000 0.996 106 S CA 1.101 59.271 58.200 -0.050 0.000 0.942 106 S CB -0.336 62.835 63.200 -0.048 0.000 0.768 106 S HN 1.586 nan 8.310 nan 0.000 0.520 107 A N 1.011 123.766 122.820 -0.109 0.000 2.067 107 A HA 0.430 4.750 4.320 0.001 0.000 0.217 107 A C 1.283 178.842 177.584 -0.042 0.000 1.156 107 A CA 0.449 52.430 52.037 -0.092 0.000 0.683 107 A CB -0.350 18.535 19.000 -0.192 0.000 0.808 107 A HN 0.594 nan 8.150 nan 0.000 0.455 108 M N -0.348 119.229 119.600 -0.039 0.000 2.126 108 M HA 0.234 4.715 4.480 0.001 0.000 0.217 108 M C -2.285 174.009 176.300 -0.011 0.000 0.873 108 M CA -1.614 53.676 55.300 -0.016 0.000 0.707 108 M CB 1.786 34.380 32.600 -0.009 0.000 1.515 108 M HN -0.075 nan 8.290 nan 0.000 0.369 109 P HA -0.191 nan 4.420 nan 0.000 0.216 109 P C 0.304 177.601 177.300 -0.005 0.000 1.157 109 P CA 1.551 64.649 63.100 -0.003 0.000 0.880 109 P CB 0.184 31.882 31.700 -0.003 0.000 0.791 110 D N -1.363 119.027 120.400 -0.016 0.000 2.336 110 D HA 0.088 4.728 4.640 0.001 0.000 0.228 110 D C 0.068 176.347 176.300 -0.035 0.000 1.120 110 D CA 0.213 54.191 54.000 -0.036 0.000 0.839 110 D CB 0.254 41.028 40.800 -0.044 0.000 0.932 110 D HN 0.054 nan 8.370 nan 0.000 0.509 111 V N 1.288 121.194 119.914 -0.013 0.000 2.532 111 V HA 0.403 4.523 4.120 0.001 0.000 0.295 111 V C 0.225 176.327 176.094 0.013 0.000 1.041 111 V CA -0.663 61.635 62.300 -0.004 0.000 0.926 111 V CB 2.273 34.098 31.823 0.004 0.000 0.992 111 V HN -0.047 nan 8.190 nan 0.000 0.457 112 L N 3.408 124.643 121.223 0.019 0.000 2.381 112 L HA 0.907 5.247 4.340 0.001 0.000 0.268 112 L C -0.189 176.714 176.870 0.055 0.000 0.997 112 L CA -0.697 54.172 54.840 0.048 0.000 0.818 112 L CB 2.100 44.191 42.059 0.053 0.000 1.310 112 L HN 0.715 nan 8.230 nan 0.000 0.416 113 A N 2.161 125.026 122.820 0.076 0.000 2.356 113 A HA 0.507 4.827 4.320 0.001 0.000 0.310 113 A C 0.165 177.805 177.584 0.094 0.000 1.075 113 A CA -0.496 51.589 52.037 0.080 0.000 0.746 113 A CB 1.568 20.619 19.000 0.085 0.000 1.221 113 A HN 0.864 nan 8.150 nan 0.000 0.443 114 L N 1.499 122.775 121.223 0.089 0.000 2.162 114 L HA -0.025 4.315 4.340 0.001 0.000 0.205 114 L C 1.537 178.451 176.870 0.072 0.000 1.086 114 L CA 1.140 56.038 54.840 0.097 0.000 0.778 114 L CB -0.048 42.080 42.059 0.116 0.000 0.928 114 L HN 0.840 nan 8.230 nan 0.000 0.446 115 N N -0.353 118.385 118.700 0.064 0.000 2.319 115 N HA -0.002 4.738 4.740 0.001 0.000 0.189 115 N C 0.096 175.660 175.510 0.090 0.000 1.042 115 N CA 0.822 53.903 53.050 0.053 0.000 0.879 115 N CB 0.373 38.886 38.487 0.043 0.000 1.052 115 N HN 0.372 nan 8.380 nan 0.000 0.446 116 E N -0.341 119.922 120.200 0.104 0.000 2.396 116 E HA 0.163 4.513 4.350 0.001 0.000 0.280 116 E C -1.559 175.107 176.600 0.110 0.000 1.065 116 E CA -0.527 55.946 56.400 0.121 0.000 0.831 116 E CB 0.986 30.755 29.700 0.116 0.000 1.272 116 E HN -0.175 nan 8.360 nan 0.000 0.443 117 I N 1.126 121.757 120.570 0.102 0.000 2.336 117 I HA 0.607 4.778 4.170 0.001 0.000 0.292 117 I C 0.028 176.187 176.117 0.070 0.000 0.991 117 I CA -0.584 60.761 61.300 0.075 0.000 1.227 117 I CB 0.774 38.801 38.000 0.046 0.000 1.366 117 I HN 0.699 nan 8.210 nan 0.000 0.466 118 A N 6.642 129.508 122.820 0.078 0.000 2.342 118 A HA 0.757 5.077 4.320 0.001 0.000 0.323 118 A C -0.811 176.833 177.584 0.100 0.000 1.125 118 A CA -0.511 51.561 52.037 0.059 0.000 0.785 118 A CB 1.525 20.564 19.000 0.066 0.000 1.221 118 A HN 0.407 nan 8.150 nan 0.000 0.463 119 V N 3.985 123.972 119.914 0.123 0.000 2.350 119 V HA 0.449 4.569 4.120 0.001 0.000 0.285 119 V C -0.363 175.826 176.094 0.158 0.000 1.014 119 V CA -0.057 62.368 62.300 0.210 0.000 0.831 119 V CB 0.555 32.538 31.823 0.266 0.000 1.000 119 V HN 0.765 nan 8.190 nan 0.000 0.433 120 L N 2.505 123.813 121.223 0.141 0.000 2.323 120 L HA 0.602 4.943 4.340 0.001 0.000 0.265 120 L C 0.505 177.401 176.870 0.043 0.000 1.012 120 L CA -0.701 54.187 54.840 0.080 0.000 0.820 120 L CB 2.081 44.194 42.059 0.090 0.000 1.334 120 L HN 0.538 nan 8.230 nan 0.000 0.427 121 S N 0.076 115.786 115.700 0.016 0.000 2.537 121 S HA 0.080 4.551 4.470 0.001 0.000 0.286 121 S C 1.209 175.806 174.600 -0.006 0.000 1.299 121 S CA -0.086 58.107 58.200 -0.012 0.000 1.067 121 S CB 0.457 63.649 63.200 -0.015 0.000 0.864 121 S HN 0.628 nan 8.310 nan 0.000 0.494 122 R N 2.606 123.089 120.500 -0.028 0.000 2.152 122 R HA 0.021 4.361 4.340 0.001 0.000 0.232 122 R C 0.199 176.493 176.300 -0.011 0.000 1.117 122 R CA 1.147 57.236 56.100 -0.018 0.000 0.981 122 R CB 0.053 30.330 30.300 -0.039 0.000 0.870 122 R HN 0.524 nan 8.270 nan 0.000 0.451 123 K N 0.677 121.066 120.400 -0.017 0.000 2.274 123 K HA 0.299 4.619 4.320 0.001 0.000 0.262 123 K C -2.563 174.030 176.600 -0.012 0.000 0.961 123 K CA -2.237 54.041 56.287 -0.014 0.000 0.833 123 K CB 2.003 34.490 32.500 -0.021 0.000 1.102 123 K HN -0.178 nan 8.250 nan 0.000 0.436 124 P HA -0.042 nan 4.420 nan 0.000 0.269 124 P C -0.276 177.015 177.300 -0.016 0.000 1.209 124 P CA 0.331 63.428 63.100 -0.006 0.000 0.776 124 P CB 0.760 32.458 31.700 -0.002 0.000 0.876 125 A N 0.268 123.076 122.820 -0.020 0.000 2.899 125 A HA -0.241 4.079 4.320 0.001 0.000 0.257 125 A C 0.313 177.871 177.584 -0.044 0.000 1.335 125 A CA 1.303 53.320 52.037 -0.034 0.000 0.924 125 A CB -2.566 16.416 19.000 -0.031 0.000 1.105 125 A HN 0.537 nan 8.150 nan 0.000 0.765 126 K N -0.245 120.133 120.400 -0.038 0.000 2.376 126 K HA 0.759 5.079 4.320 0.001 0.000 0.257 126 K C 0.147 176.723 176.600 -0.040 0.000 0.939 126 K CA -0.363 55.899 56.287 -0.042 0.000 0.809 126 K CB 0.825 33.304 32.500 -0.035 0.000 1.121 126 K HN 0.430 nan 8.250 nan 0.000 0.425 127 M N 4.767 124.338 119.600 -0.048 0.000 2.241 127 M HA 0.367 4.848 4.480 0.001 0.000 0.335 127 M C 0.147 176.433 176.300 -0.023 0.000 1.122 127 M CA -0.489 54.791 55.300 -0.033 0.000 1.164 127 M CB 0.586 33.165 32.600 -0.034 0.000 1.459 127 M HN 0.524 nan 8.290 nan 0.000 0.461 128 I N -1.971 118.592 120.570 -0.011 0.000 2.648 128 I HA 0.513 4.683 4.170 0.001 0.000 0.304 128 I C -0.731 175.389 176.117 0.006 0.000 1.009 128 I CA -1.019 60.272 61.300 -0.014 0.000 1.114 128 I CB 1.658 39.642 38.000 -0.026 0.000 1.293 128 I HN 0.386 nan 8.210 nan 0.000 0.449 129 D N 4.152 124.552 120.400 -0.000 0.000 2.347 129 D HA 0.371 5.012 4.640 0.001 0.000 0.235 129 D C -0.840 175.459 176.300 -0.002 0.000 1.149 129 D CA -0.087 53.919 54.000 0.010 0.000 0.850 129 D CB 1.532 42.337 40.800 0.007 0.000 1.061 129 D HN 0.357 nan 8.370 nan 0.000 0.487 130 V N 3.061 122.974 119.914 -0.003 0.000 2.398 130 V HA 0.642 4.763 4.120 0.001 0.000 0.286 130 V C 0.380 176.418 176.094 -0.094 0.000 1.026 130 V CA -0.907 61.365 62.300 -0.047 0.000 0.868 130 V CB 1.256 33.046 31.823 -0.055 0.000 0.982 130 V HN 0.681 nan 8.190 nan 0.000 0.443 131 A N 5.442 128.202 122.820 -0.099 0.000 2.305 131 A HA 0.836 5.156 4.320 0.001 0.000 0.322 131 A C -0.975 176.499 177.584 -0.184 0.000 1.187 131 A CA -0.461 51.511 52.037 -0.109 0.000 0.825 131 A CB 1.021 19.984 19.000 -0.061 0.000 1.164 131 A HN 0.765 nan 8.150 nan 0.000 0.498 132 L N 2.909 124.007 121.223 -0.208 0.000 2.325 132 L HA 0.614 4.954 4.340 0.001 0.000 0.281 132 L C -0.185 176.595 176.870 -0.149 0.000 1.004 132 L CA -0.079 54.611 54.840 -0.250 0.000 0.823 132 L CB 1.180 43.031 42.059 -0.348 0.000 1.236 132 L HN 0.783 nan 8.230 nan 0.000 0.415 133 R N 4.089 124.512 120.500 -0.128 0.000 2.740 133 R HA 0.849 5.189 4.340 0.001 0.000 0.282 133 R C -1.385 174.861 176.300 -0.089 0.000 0.969 133 R CA -1.007 55.037 56.100 -0.093 0.000 0.918 133 R CB 2.386 32.644 30.300 -0.070 0.000 1.175 133 R HN 0.505 nan 8.270 nan 0.000 0.464 134 V N -1.329 118.542 119.914 -0.071 0.000 2.525 134 V HA 0.318 4.438 4.120 0.001 0.000 0.299 134 V C -0.634 175.441 176.094 -0.031 0.000 1.034 134 V CA -1.045 61.222 62.300 -0.054 0.000 0.863 134 V CB 1.729 33.524 31.823 -0.047 0.000 0.999 134 V HN 0.774 nan 8.190 nan 0.000 0.423 135 D N 3.691 124.081 120.400 -0.017 0.000 2.686 135 D HA -0.166 4.475 4.640 0.001 0.000 0.235 135 D C 1.464 177.755 176.300 -0.014 0.000 1.160 135 D CA 2.327 56.323 54.000 -0.006 0.000 0.645 135 D CB -1.202 39.602 40.800 0.006 0.000 1.039 135 D HN 1.999 nan 8.370 nan 0.000 0.423 136 G N -2.034 106.753 108.800 -0.023 0.000 2.234 136 G HA2 -0.285 3.675 3.960 0.001 0.000 0.260 136 G HA3 -0.285 3.675 3.960 0.001 0.000 0.260 136 G C 0.427 175.311 174.900 -0.028 0.000 0.987 136 G CA 0.733 45.819 45.100 -0.023 0.000 0.625 136 G HN 1.226 nan 8.290 nan 0.000 0.532 137 V N 0.055 119.948 119.914 -0.034 0.000 2.481 137 V HA 0.705 4.826 4.120 0.001 0.000 0.286 137 V C 0.307 176.369 176.094 -0.053 0.000 1.042 137 V CA -0.912 61.364 62.300 -0.039 0.000 0.928 137 V CB 1.823 33.623 31.823 -0.038 0.000 0.986 137 V HN 0.222 nan 8.190 nan 0.000 0.462 138 E N 3.639 123.810 120.200 -0.049 0.000 2.217 138 E HA 0.216 4.567 4.350 0.001 0.000 0.279 138 E C 0.239 176.797 176.600 -0.070 0.000 1.068 138 E CA 0.189 56.556 56.400 -0.055 0.000 0.882 138 E CB 1.840 31.516 29.700 -0.039 0.000 1.039 138 E HN 0.746 nan 8.360 nan 0.000 0.418 139 V N 3.468 123.325 119.914 -0.094 0.000 2.922 139 V HA 0.059 4.179 4.120 0.001 0.000 0.242 139 V C 0.228 176.261 176.094 -0.100 0.000 1.094 139 V CA 0.721 62.935 62.300 -0.143 0.000 1.106 139 V CB 0.441 32.147 31.823 -0.196 0.000 0.799 139 V HN 0.578 nan 8.190 nan 0.000 0.474 140 D N -1.435 118.936 120.400 -0.048 0.000 2.683 140 D HA 0.380 5.021 4.640 0.001 0.000 0.246 140 D C -1.146 175.149 176.300 -0.008 0.000 1.238 140 D CA -0.526 53.489 54.000 0.026 0.000 0.759 140 D CB 1.993 42.887 40.800 0.157 0.000 1.349 140 D HN 0.042 nan 8.370 nan 0.000 0.426 141 R N 2.100 122.615 120.500 0.024 0.000 2.510 141 R HA 0.749 5.090 4.340 0.001 0.000 0.294 141 R C -1.617 174.709 176.300 0.044 0.000 1.056 141 R CA -0.599 55.505 56.100 0.007 0.000 0.918 141 R CB 0.822 31.124 30.300 0.003 0.000 1.187 141 R HN 0.504 nan 8.270 nan 0.000 0.437 142 I N 3.118 123.715 120.570 0.046 0.000 2.656 142 I HA 0.464 4.634 4.170 0.001 0.000 0.292 142 I C -0.829 175.332 176.117 0.073 0.000 1.144 142 I CA -0.938 60.409 61.300 0.078 0.000 1.038 142 I CB 1.890 39.962 38.000 0.120 0.000 1.244 142 I HN 0.634 nan 8.210 nan 0.000 0.420 143 R N 5.835 126.390 120.500 0.091 0.000 2.340 143 R HA 0.619 4.959 4.340 0.001 0.000 0.300 143 R C -0.910 175.448 176.300 0.097 0.000 1.069 143 R CA -0.209 55.951 56.100 0.100 0.000 0.984 143 R CB 0.835 31.230 30.300 0.158 0.000 1.003 143 R HN 0.762 nan 8.270 nan 0.000 0.459 144 C N -0.687 118.646 119.300 0.056 0.000 3.275 144 C HA 0.320 4.780 4.460 0.001 0.000 0.340 144 C C 0.516 175.503 174.990 -0.005 0.000 1.366 144 C CA -0.970 58.057 59.018 0.015 0.000 1.227 144 C CB 1.265 29.009 27.740 0.006 0.000 1.512 144 C HN 0.691 nan 8.230 nan 0.000 0.461 145 D N 0.550 120.930 120.400 -0.034 0.000 2.183 145 D HA 0.392 5.033 4.640 0.001 0.000 0.203 145 D C 1.020 177.312 176.300 -0.014 0.000 0.969 145 D CA 2.524 56.508 54.000 -0.028 0.000 0.842 145 D CB 0.102 40.883 40.800 -0.033 0.000 0.957 145 D HN 1.182 nan 8.370 nan 0.000 0.484 146 G N -1.528 107.256 108.800 -0.028 0.000 2.430 146 G HA2 0.427 4.387 3.960 0.001 0.000 0.300 146 G HA3 0.427 4.387 3.960 0.001 0.000 0.300 146 G C -1.991 172.912 174.900 0.004 0.000 1.330 146 G CA -0.874 44.224 45.100 -0.003 0.000 0.813 146 G HN -0.006 nan 8.290 nan 0.000 0.487 147 F N 0.267 120.144 119.950 -0.121 0.000 2.588 147 F HA 0.684 5.209 4.527 -0.003 0.000 0.314 147 F C -0.973 174.750 175.800 -0.129 0.000 1.134 147 F CA -1.065 56.863 58.000 -0.120 0.000 0.961 147 F CB 1.767 40.734 39.000 -0.056 0.000 1.239 147 F HN 0.327 nan 8.300 nan 0.000 0.448 148 I N 6.430 126.726 120.570 -0.457 0.000 2.377 148 I HA 0.396 4.567 4.170 0.001 0.000 0.293 148 I C -0.718 175.360 176.117 -0.066 0.000 0.987 148 I CA -0.896 60.261 61.300 -0.238 0.000 1.185 148 I CB 1.524 39.321 38.000 -0.337 0.000 1.341 148 I HN 0.241 nan 8.210 nan 0.000 0.455 149 V N 5.917 125.872 119.914 0.068 0.000 2.275 149 V HA 0.567 4.688 4.120 0.001 0.000 0.272 149 V C 0.497 176.684 176.094 0.155 0.000 1.028 149 V CA -0.551 61.806 62.300 0.095 0.000 0.810 149 V CB 0.999 32.826 31.823 0.007 0.000 1.043 149 V HN 0.860 nan 8.190 nan 0.000 0.453 150 A N 3.561 126.493 122.820 0.186 0.000 2.306 150 A HA 0.878 5.198 4.320 0.001 0.000 0.330 150 A C 0.581 178.322 177.584 0.262 0.000 1.146 150 A CA -0.175 51.975 52.037 0.188 0.000 0.827 150 A CB 1.216 20.283 19.000 0.113 0.000 1.178 150 A HN 0.788 nan 8.150 nan 0.000 0.490 151 T N -0.842 113.809 114.554 0.161 0.000 2.770 151 T HA 0.233 4.583 4.350 0.001 0.000 0.281 151 T C 1.273 175.996 174.700 0.039 0.000 0.981 151 T CA 0.272 62.408 62.100 0.060 0.000 0.955 151 T CB 0.510 69.387 68.868 0.015 0.000 1.060 151 T HN 0.737 nan 8.240 nan 0.000 0.531 152 Q N 0.269 120.070 119.800 0.002 0.000 2.170 152 Q HA -0.127 4.213 4.340 0.001 0.000 0.203 152 Q C 1.963 177.919 176.000 -0.074 0.000 0.976 152 Q CA 1.285 57.080 55.803 -0.014 0.000 0.858 152 Q CB -0.577 28.155 28.738 -0.009 0.000 0.907 152 Q HN 0.698 nan 8.270 nan 0.000 0.433 153 I N 1.633 122.137 120.570 -0.110 0.000 2.315 153 I HA -0.092 4.079 4.170 0.001 0.000 0.248 153 I C 2.376 178.420 176.117 -0.122 0.000 1.117 153 I CA 1.451 62.633 61.300 -0.196 0.000 1.404 153 I CB -1.628 36.237 38.000 -0.226 0.000 1.071 153 I HN 0.338 nan 8.210 nan 0.000 0.419 154 G N 0.545 109.321 108.800 -0.040 0.000 2.744 154 G HA2 -0.147 3.814 3.960 0.001 0.000 0.211 154 G HA3 -0.147 3.814 3.960 0.001 0.000 0.211 154 G C 1.702 176.618 174.900 0.027 0.000 1.143 154 G CA 0.851 45.953 45.100 0.004 0.000 0.788 154 G HN 0.525 nan 8.290 nan 0.000 0.534 155 S N 0.829 116.541 115.700 0.019 0.000 2.440 155 S HA -0.162 4.308 4.470 0.001 0.000 0.238 155 S C 2.108 176.778 174.600 0.116 0.000 1.010 155 S CA 1.932 60.172 58.200 0.066 0.000 0.972 155 S CB -0.673 62.557 63.200 0.049 0.000 0.774 155 S HN 0.427 nan 8.310 nan 0.000 0.501 156 T N -2.450 112.099 114.554 -0.008 0.000 3.086 156 T HA 0.518 4.868 4.350 0.001 0.000 0.250 156 T C 1.126 175.706 174.700 -0.200 0.000 1.074 156 T CA 0.109 62.114 62.100 -0.158 0.000 0.988 156 T CB 0.246 68.933 68.868 -0.301 0.000 0.988 156 T HN 0.434 nan 8.240 nan 0.000 0.530 157 G N 0.143 108.930 108.800 -0.022 0.000 3.411 157 G HA2 0.257 4.218 3.960 0.001 0.000 0.186 157 G HA3 0.257 4.218 3.960 0.001 0.000 0.186 157 G C 0.510 175.503 174.900 0.154 0.000 1.766 157 G CA -0.351 44.754 45.100 0.008 0.000 0.971 157 G HN 0.111 nan 8.290 nan 0.000 0.590 158 Y N 1.714 122.030 120.300 0.026 0.000 2.181 158 Y HA -0.068 4.478 4.550 -0.006 0.000 0.288 158 Y C 3.095 179.021 175.900 0.044 0.000 1.146 158 Y CA 1.149 59.268 58.100 0.032 0.000 1.164 158 Y CB -0.854 37.610 38.460 0.007 0.000 0.982 158 Y HN 0.277 nan 8.280 nan 0.000 0.515 159 A N -0.404 122.535 122.820 0.199 0.000 1.917 159 A HA -0.283 4.038 4.320 0.001 0.000 0.219 159 A C 2.277 179.944 177.584 0.138 0.000 1.182 159 A CA 1.750 53.836 52.037 0.081 0.000 0.633 159 A CB -1.605 17.434 19.000 0.064 0.000 0.819 159 A HN 0.524 nan 8.150 nan 0.000 0.448 160 F N 1.194 121.166 119.950 0.036 0.000 2.095 160 F HA -0.178 4.348 4.527 -0.001 0.000 0.298 160 F C 2.563 178.387 175.800 0.041 0.000 1.104 160 F CA 2.032 60.046 58.000 0.024 0.000 1.232 160 F CB -0.230 38.773 39.000 0.004 0.000 0.987 160 F HN 0.200 nan 8.300 nan 0.000 0.475 161 S N 0.080 115.968 115.700 0.314 0.000 2.402 161 S HA -0.075 4.395 4.470 0.001 0.000 0.229 161 S C 2.052 176.712 174.600 0.099 0.000 1.021 161 S CA 0.851 59.180 58.200 0.214 0.000 0.974 161 S CB -0.597 62.759 63.200 0.260 0.000 0.800 161 S HN 0.490 nan 8.310 nan 0.000 0.484 162 A N 0.251 123.115 122.820 0.073 0.000 2.206 162 A HA 0.472 4.792 4.320 0.001 0.000 0.211 162 A C 1.556 179.146 177.584 0.011 0.000 1.158 162 A CA 0.867 52.888 52.037 -0.028 0.000 0.761 162 A CB -0.558 18.350 19.000 -0.153 0.000 0.801 162 A HN 0.852 nan 8.150 nan 0.000 0.473 163 G N -2.236 106.566 108.800 0.003 0.000 2.143 163 G HA2 0.058 4.018 3.960 0.001 0.000 0.175 163 G HA3 0.058 4.018 3.960 0.001 0.000 0.175 163 G C 0.582 175.474 174.900 -0.013 0.000 1.004 163 G CA 0.041 45.153 45.100 0.020 0.000 0.671 163 G HN 1.241 nan 8.290 nan 0.000 0.512 164 G N 0.161 108.940 108.800 -0.035 0.000 2.562 164 G HA2 0.688 4.649 3.960 0.001 0.000 0.275 164 G HA3 0.688 4.649 3.960 0.001 0.000 0.275 164 G C -1.523 173.349 174.900 -0.046 0.000 1.196 164 G CA -0.535 44.557 45.100 -0.013 0.000 0.908 164 G HN 0.269 nan 8.290 nan 0.000 0.524 165 P HA 0.238 nan 4.420 nan 0.000 0.277 165 P C -0.324 177.017 177.300 0.067 0.000 1.240 165 P CA -0.395 62.712 63.100 0.011 0.000 0.798 165 P CB 1.490 33.205 31.700 0.025 0.000 0.979 166 V N 3.122 123.091 119.914 0.092 0.000 2.470 166 V HA 0.076 4.197 4.120 0.001 0.000 0.276 166 V C 0.610 176.746 176.094 0.070 0.000 1.040 166 V CA -0.032 62.332 62.300 0.107 0.000 1.008 166 V CB 0.834 32.725 31.823 0.115 0.000 0.990 166 V HN 0.258 nan 8.190 nan 0.000 0.477 167 V N 5.387 125.326 119.914 0.041 0.000 2.513 167 V HA 0.353 4.473 4.120 0.001 0.000 0.299 167 V C 0.236 176.329 176.094 -0.001 0.000 1.035 167 V CA -0.928 61.400 62.300 0.047 0.000 0.889 167 V CB 1.850 33.704 31.823 0.051 0.000 0.988 167 V HN 1.046 nan 8.190 nan 0.000 0.440 168 E N 6.771 127.008 120.200 0.061 0.000 2.404 168 E HA 0.168 4.519 4.350 0.001 0.000 0.261 168 E C -1.869 174.713 176.600 -0.029 0.000 1.074 168 E CA -1.218 55.211 56.400 0.050 0.000 0.917 168 E CB 0.504 30.414 29.700 0.349 0.000 0.965 168 E HN 0.392 nan 8.360 nan 0.000 0.433 169 P HA -0.187 nan 4.420 nan 0.000 0.219 169 P C 0.226 177.430 177.300 -0.161 0.000 1.146 169 P CA 1.470 64.343 63.100 -0.378 0.000 0.808 169 P CB -0.119 31.119 31.700 -0.770 0.000 0.779 170 Y N -1.309 119.123 120.300 0.220 0.000 2.461 170 Y HA 0.236 4.787 4.550 0.002 0.000 0.277 170 Y C 1.085 177.052 175.900 0.112 0.000 1.182 170 Y CA -0.754 57.459 58.100 0.187 0.000 1.276 170 Y CB 0.018 38.555 38.460 0.128 0.000 1.087 170 Y HN -0.142 nan 8.280 nan 0.000 0.519 171 L N 1.745 123.085 121.223 0.194 0.000 2.272 171 L HA 0.289 4.629 4.340 0.001 0.000 0.284 171 L C -0.030 176.893 176.870 0.088 0.000 1.045 171 L CA -0.676 54.242 54.840 0.130 0.000 0.842 171 L CB 0.508 42.638 42.059 0.119 0.000 1.224 171 L HN 0.028 nan 8.230 nan 0.000 0.430 172 E N 4.639 124.883 120.200 0.072 0.000 2.351 172 E HA 0.402 4.752 4.350 0.001 0.000 0.266 172 E C -0.777 175.815 176.600 -0.013 0.000 1.031 172 E CA 0.022 56.435 56.400 0.021 0.000 0.911 172 E CB 0.291 29.995 29.700 0.005 0.000 0.986 172 E HN 0.827 nan 8.360 nan 0.000 0.446 173 C N 1.896 121.163 119.300 -0.055 0.000 3.216 173 C HA 0.487 4.947 4.460 0.001 0.000 0.346 173 C C -1.033 173.899 174.990 -0.097 0.000 1.384 173 C CA -1.327 57.659 59.018 -0.053 0.000 1.208 173 C CB 0.238 28.009 27.740 0.051 0.000 1.483 173 C HN 0.656 nan 8.230 nan 0.000 0.453 174 F N 1.014 121.010 119.950 0.078 0.000 2.399 174 F HA 0.725 5.252 4.527 0.001 0.000 0.334 174 F C 0.171 176.027 175.800 0.092 0.000 1.097 174 F CA -0.602 57.449 58.000 0.084 0.000 1.076 174 F CB 1.372 40.428 39.000 0.093 0.000 1.162 174 F HN 0.352 nan 8.300 nan 0.000 0.495 175 I N 4.305 125.058 120.570 0.306 0.000 2.362 175 I HA 0.276 4.447 4.170 0.001 0.000 0.289 175 I C -0.811 175.403 176.117 0.162 0.000 0.994 175 I CA -0.224 61.191 61.300 0.193 0.000 1.158 175 I CB 1.344 39.416 38.000 0.120 0.000 1.315 175 I HN 0.309 nan 8.210 nan 0.000 0.451 176 L N 7.575 128.902 121.223 0.173 0.000 2.294 176 L HA 0.672 5.012 4.340 0.001 0.000 0.283 176 L C -0.561 176.271 176.870 -0.062 0.000 1.015 176 L CA -0.335 54.624 54.840 0.199 0.000 0.831 176 L CB 1.190 43.524 42.059 0.458 0.000 1.217 176 L HN 0.545 nan 8.230 nan 0.000 0.420 177 I N 5.572 125.780 120.570 -0.603 0.000 2.644 177 I HA 0.520 4.690 4.170 0.001 0.000 0.291 177 I C -2.567 172.826 176.117 -1.207 0.000 1.180 177 I CA -1.852 59.047 61.300 -0.669 0.000 1.040 177 I CB 3.629 41.467 38.000 -0.271 0.000 1.255 177 I HN 0.312 nan 8.210 nan 0.000 0.422 178 P HA 0.334 nan 4.420 nan 0.000 0.277 178 P C -1.003 175.932 177.300 -0.609 0.000 1.240 178 P CA -0.176 62.488 63.100 -0.726 0.000 0.798 178 P CB 1.281 32.740 31.700 -0.401 0.000 0.979 179 I N 1.291 121.605 120.570 -0.427 0.000 2.321 179 I HA 0.365 4.536 4.170 0.001 0.000 0.291 179 I C 0.674 176.641 176.117 -0.249 0.000 0.998 179 I CA -0.546 60.560 61.300 -0.322 0.000 1.227 179 I CB 0.619 38.467 38.000 -0.255 0.000 1.368 179 I HN 0.512 nan 8.210 nan 0.000 0.466 180 A N 6.433 129.103 122.820 -0.251 0.000 2.519 180 A HA -0.118 4.202 4.320 0.001 0.000 0.297 180 A C -2.285 175.200 177.584 -0.166 0.000 1.472 180 A CA -0.482 51.454 52.037 -0.168 0.000 0.739 180 A CB -1.822 17.131 19.000 -0.079 0.000 1.096 180 A HN 0.504 nan 8.150 nan 0.000 0.414 181 P HA 0.306 nan 4.420 nan 0.000 0.276 181 P C -0.403 176.893 177.300 -0.006 0.000 1.243 181 P CA 0.022 62.978 63.100 -0.239 0.000 0.768 181 P CB 0.463 31.809 31.700 -0.590 0.000 0.856 182 F N 5.782 125.693 119.950 -0.064 0.000 2.541 182 F HA 0.393 4.922 4.527 0.004 0.000 0.351 182 F C 0.298 176.129 175.800 0.051 0.000 1.209 182 F CA -0.474 57.527 58.000 0.001 0.000 1.277 182 F CB -0.246 38.757 39.000 0.005 0.000 1.632 182 F HN 0.273 nan 8.300 nan 0.000 0.619 183 R N 3.379 123.840 120.500 -0.066 0.000 2.629 183 R HA 0.114 4.454 4.340 0.001 0.000 0.266 183 R C -0.017 176.341 176.300 0.097 0.000 1.051 183 R CA -0.589 55.484 56.100 -0.045 0.000 0.895 183 R CB 0.903 31.243 30.300 0.066 0.000 1.246 183 R HN 0.400 nan 8.270 nan 0.000 0.459 184 F N 1.552 121.473 119.950 -0.048 0.000 2.069 184 F HA 0.092 4.619 4.527 -0.000 0.000 0.298 184 F C 0.899 176.737 175.800 0.063 0.000 1.113 184 F CA 2.212 60.211 58.000 -0.001 0.000 1.214 184 F CB -0.058 38.920 39.000 -0.035 0.000 0.978 184 F HN 0.519 nan 8.300 nan 0.000 0.474 185 G N -0.870 107.950 108.800 0.032 0.000 2.420 185 G HA2 0.477 4.437 3.960 0.001 0.000 0.331 185 G HA3 0.477 4.437 3.960 0.001 0.000 0.331 185 G C -1.714 173.279 174.900 0.154 0.000 1.168 185 G CA -0.162 44.904 45.100 -0.056 0.000 0.936 185 G HN 0.454 nan 8.290 nan 0.000 0.479 186 W N 0.442 121.685 121.300 -0.095 0.000 3.059 186 W HA 0.739 5.403 4.660 0.007 0.000 0.329 186 W C -1.894 174.534 176.519 -0.151 0.000 1.246 186 W CA -1.093 56.200 57.345 -0.086 0.000 1.190 186 W CB 1.232 30.648 29.460 -0.074 0.000 1.423 186 W HN 0.381 nan 8.180 nan 0.000 0.571 187 K N 1.391 121.760 120.400 -0.051 0.000 2.546 187 K HA 0.431 4.751 4.320 0.001 0.000 0.264 187 K C -2.762 173.657 176.600 -0.302 0.000 0.937 187 K CA -1.792 54.286 56.287 -0.348 0.000 0.833 187 K CB 2.607 34.921 32.500 -0.309 0.000 1.378 187 K HN 0.105 nan 8.250 nan 0.000 0.432 188 P HA 0.222 nan 4.420 nan 0.000 0.271 188 P C -1.062 176.084 177.300 -0.257 0.000 1.218 188 P CA 0.055 63.055 63.100 -0.167 0.000 0.780 188 P CB 0.183 31.870 31.700 -0.021 0.000 0.901 189 Y N -0.007 120.371 120.300 0.131 0.000 2.364 189 Y HA 0.488 5.038 4.550 -0.000 0.000 0.340 189 Y C 0.041 176.013 175.900 0.119 0.000 0.975 189 Y CA -1.264 56.907 58.100 0.118 0.000 1.089 189 Y CB 1.785 40.325 38.460 0.134 0.000 1.192 189 Y HN -0.014 nan 8.280 nan 0.000 0.454 190 V N 5.003 125.070 119.914 0.255 0.000 2.409 190 V HA 0.612 4.732 4.120 0.001 0.000 0.291 190 V C -0.361 175.847 176.094 0.190 0.000 1.020 190 V CA -0.750 61.670 62.300 0.199 0.000 0.848 190 V CB 1.261 33.168 31.823 0.141 0.000 0.990 190 V HN 0.629 nan 8.190 nan 0.000 0.430 191 V N 1.782 121.824 119.914 0.214 0.000 3.102 191 V HA 0.769 4.889 4.120 0.001 0.000 0.312 191 V C 0.122 176.333 176.094 0.195 0.000 1.135 191 V CA -0.757 61.658 62.300 0.191 0.000 1.022 191 V CB 2.075 34.011 31.823 0.188 0.000 1.056 191 V HN 0.766 nan 8.190 nan 0.000 0.436 192 S N 2.215 118.002 115.700 0.145 0.000 2.552 192 S HA 0.116 4.587 4.470 0.001 0.000 0.289 192 S C 0.837 175.517 174.600 0.133 0.000 1.304 192 S CA 0.175 58.436 58.200 0.103 0.000 1.063 192 S CB 0.091 63.338 63.200 0.078 0.000 0.848 192 S HN 0.942 nan 8.310 nan 0.000 0.499 193 M N 3.106 122.684 119.600 -0.037 0.000 2.659 193 M HA 0.036 4.516 4.480 0.001 0.000 0.243 193 M C 0.850 177.135 176.300 -0.026 0.000 1.111 193 M CA 0.705 55.850 55.300 -0.258 0.000 1.070 193 M CB -0.055 32.253 32.600 -0.487 0.000 1.525 193 M HN 0.663 nan 8.290 nan 0.000 0.517 194 E N 0.473 120.700 120.200 0.045 0.000 2.481 194 E HA 0.049 4.399 4.350 0.001 0.000 0.195 194 E C 0.133 176.801 176.600 0.114 0.000 1.047 194 E CA 0.319 56.757 56.400 0.063 0.000 0.867 194 E CB 0.007 29.730 29.700 0.038 0.000 0.858 194 E HN 0.534 nan 8.360 nan 0.000 0.513 195 R N 1.029 121.638 120.500 0.181 0.000 2.528 195 R HA 0.302 4.642 4.340 0.001 0.000 0.271 195 R C 0.488 176.908 176.300 0.199 0.000 1.056 195 R CA -0.423 55.776 56.100 0.165 0.000 1.117 195 R CB 1.152 31.542 30.300 0.150 0.000 1.085 195 R HN -0.159 nan 8.270 nan 0.000 0.530 196 K N 2.635 123.091 120.400 0.092 0.000 2.211 196 K HA 0.228 4.548 4.320 0.001 0.000 0.275 196 K C -0.634 175.942 176.600 -0.040 0.000 1.024 196 K CA -0.475 55.837 56.287 0.041 0.000 0.887 196 K CB 0.659 33.173 32.500 0.023 0.000 1.084 196 K HN 0.345 nan 8.250 nan 0.000 0.463 197 I N 3.594 124.087 120.570 -0.129 0.000 2.392 197 I HA 0.286 4.456 4.170 0.001 0.000 0.295 197 I C -0.345 175.686 176.117 -0.143 0.000 0.985 197 I CA -0.611 60.570 61.300 -0.199 0.000 1.221 197 I CB 1.444 39.198 38.000 -0.410 0.000 1.366 197 I HN 0.694 nan 8.210 nan 0.000 0.467 198 E N 4.280 124.405 120.200 -0.126 0.000 2.234 198 E HA 0.600 4.950 4.350 0.001 0.000 0.266 198 E C -1.266 175.258 176.600 -0.127 0.000 0.877 198 E CA -0.518 55.818 56.400 -0.107 0.000 0.758 198 E CB 2.800 32.455 29.700 -0.075 0.000 1.170 198 E HN 0.282 nan 8.360 nan 0.000 0.415 199 V N 4.080 123.925 119.914 -0.115 0.000 2.540 199 V HA 0.489 4.609 4.120 0.001 0.000 0.302 199 V C -0.753 175.333 176.094 -0.013 0.000 1.035 199 V CA -0.780 61.454 62.300 -0.109 0.000 0.873 199 V CB 1.222 32.988 31.823 -0.095 0.000 0.992 199 V HN 0.526 nan 8.190 nan 0.000 0.428 200 I N 3.816 124.387 120.570 0.002 0.000 2.436 200 I HA 0.869 5.039 4.170 0.001 0.000 0.289 200 I C 0.064 176.224 176.117 0.072 0.000 1.010 200 I CA -0.341 61.002 61.300 0.073 0.000 1.098 200 I CB 1.986 39.998 38.000 0.020 0.000 1.266 200 I HN 0.750 nan 8.210 nan 0.000 0.434 201 A N 4.604 127.496 122.820 0.120 0.000 2.513 201 A HA 0.696 5.016 4.320 0.001 0.000 0.296 201 A C -0.954 176.529 177.584 -0.167 0.000 1.052 201 A CA -0.778 51.253 52.037 -0.010 0.000 0.714 201 A CB 1.244 20.255 19.000 0.017 0.000 1.279 201 A HN 0.496 nan 8.150 nan 0.000 0.397 202 E N 1.934 122.048 120.200 -0.143 0.000 2.343 202 E HA 0.275 4.625 4.350 0.001 0.000 0.269 202 E C -0.390 176.070 176.600 -0.233 0.000 1.047 202 E CA -0.184 56.107 56.400 -0.181 0.000 0.874 202 E CB 0.545 30.186 29.700 -0.099 0.000 1.033 202 E HN 0.556 nan 8.360 nan 0.000 0.409 203 K N -0.958 119.290 120.400 -0.254 0.000 3.150 203 K HA -0.186 4.134 4.320 0.001 0.000 0.267 203 K C -0.517 175.936 176.600 -0.245 0.000 1.028 203 K CA 0.823 56.987 56.287 -0.205 0.000 0.753 203 K CB -2.016 30.412 32.500 -0.120 0.000 1.288 203 K HN 0.600 nan 8.250 nan 0.000 0.473 204 A N 0.342 122.892 122.820 -0.450 0.000 2.313 204 A HA 0.876 5.196 4.320 0.001 0.000 0.323 204 A C -0.250 177.192 177.584 -0.236 0.000 1.133 204 A CA -0.798 50.996 52.037 -0.406 0.000 0.847 204 A CB 1.472 20.072 19.000 -0.667 0.000 1.308 204 A HN 0.328 nan 8.150 nan 0.000 0.475 205 I N 0.827 121.412 120.570 0.025 0.000 2.509 205 I HA 0.567 4.737 4.170 0.001 0.000 0.293 205 I C -1.255 175.062 176.117 0.333 0.000 1.020 205 I CA -0.869 60.538 61.300 0.179 0.000 1.088 205 I CB 1.894 39.953 38.000 0.099 0.000 1.267 205 I HN 0.399 nan 8.210 nan 0.000 0.430 206 V N 7.126 127.250 119.914 0.351 0.000 2.532 206 V HA 0.532 4.652 4.120 0.001 0.000 0.295 206 V C -0.436 175.726 176.094 0.113 0.000 1.041 206 V CA -0.599 61.810 62.300 0.182 0.000 0.926 206 V CB 1.566 33.371 31.823 -0.030 0.000 0.992 206 V HN 0.463 nan 8.190 nan 0.000 0.457 207 V N 2.874 122.845 119.914 0.095 0.000 2.569 207 V HA 0.708 4.828 4.120 0.001 0.000 0.301 207 V C 0.125 176.266 176.094 0.077 0.000 1.044 207 V CA -0.646 61.706 62.300 0.088 0.000 0.874 207 V CB 1.726 33.616 31.823 0.111 0.000 1.002 207 V HN 1.026 nan 8.190 nan 0.000 0.424 208 A N 2.756 125.611 122.820 0.059 0.000 2.252 208 A HA 0.654 4.975 4.320 0.001 0.000 0.309 208 A C 0.463 178.082 177.584 0.059 0.000 1.285 208 A CA -0.171 51.901 52.037 0.058 0.000 0.900 208 A CB -0.050 18.976 19.000 0.044 0.000 1.157 208 A HN 0.965 nan 8.150 nan 0.000 0.536 209 D N 1.693 122.135 120.400 0.070 0.000 2.837 209 D HA -0.206 4.434 4.640 0.001 0.000 0.230 209 D C 1.195 177.520 176.300 0.041 0.000 1.152 209 D CA 2.707 56.741 54.000 0.057 0.000 0.736 209 D CB -1.324 39.503 40.800 0.046 0.000 1.084 209 D HN 1.838 nan 8.370 nan 0.000 0.429 210 G N -1.421 107.411 108.800 0.053 0.000 2.175 210 G HA2 -0.422 3.538 3.960 0.001 0.000 0.265 210 G HA3 -0.422 3.538 3.960 0.001 0.000 0.265 210 G C 0.957 175.868 174.900 0.019 0.000 0.979 210 G CA 1.327 46.443 45.100 0.027 0.000 0.663 210 G HN 0.425 nan 8.290 nan 0.000 0.533 211 Q N -0.311 119.504 119.800 0.025 0.000 2.453 211 Q HA 0.335 4.675 4.340 0.001 0.000 0.192 211 Q C 1.108 177.122 176.000 0.022 0.000 0.965 211 Q CA 0.538 56.351 55.803 0.017 0.000 0.836 211 Q CB -0.279 28.467 28.738 0.013 0.000 1.069 211 Q HN 0.435 nan 8.270 nan 0.000 0.594 212 K N 1.304 121.718 120.400 0.024 0.000 2.270 212 K HA 0.329 4.649 4.320 0.001 0.000 0.276 212 K C -0.512 176.109 176.600 0.036 0.000 1.023 212 K CA -0.023 56.278 56.287 0.024 0.000 0.955 212 K CB 0.840 33.351 32.500 0.018 0.000 0.975 212 K HN 0.394 nan 8.250 nan 0.000 0.471 213 S N 0.566 116.289 115.700 0.039 0.000 2.550 213 S HA 0.693 5.163 4.470 0.001 0.000 0.270 213 S C -1.528 173.108 174.600 0.059 0.000 1.145 213 S CA -0.923 57.310 58.200 0.056 0.000 0.852 213 S CB 1.796 65.034 63.200 0.062 0.000 1.119 213 S HN 0.346 nan 8.310 nan 0.000 0.465 214 V N 1.147 121.112 119.914 0.086 0.000 2.969 214 V HA 0.458 4.578 4.120 0.001 0.000 0.304 214 V C -1.732 174.458 176.094 0.160 0.000 1.192 214 V CA -0.689 61.668 62.300 0.096 0.000 0.962 214 V CB 2.136 34.006 31.823 0.079 0.000 1.045 214 V HN 1.088 nan 8.190 nan 0.000 0.428 215 D N 4.943 125.418 120.400 0.125 0.000 2.414 215 D HA 0.471 5.112 4.640 0.001 0.000 0.242 215 D C -0.480 175.944 176.300 0.206 0.000 1.129 215 D CA 0.846 54.916 54.000 0.117 0.000 0.885 215 D CB 0.950 41.774 40.800 0.039 0.000 1.198 215 D HN 0.535 nan 8.370 nan 0.000 0.437 216 F N -1.114 118.840 119.950 0.006 0.000 2.686 216 F HA 0.511 5.039 4.527 0.002 0.000 0.311 216 F C -1.601 174.199 175.800 0.000 0.000 1.128 216 F CA -1.029 56.973 58.000 0.003 0.000 0.946 216 F CB 1.641 40.643 39.000 0.004 0.000 1.336 216 F HN 0.004 nan 8.300 nan 0.000 0.457 217 D N 1.010 121.374 120.400 -0.060 0.000 2.780 217 D HA 0.535 5.176 4.640 0.001 0.000 0.242 217 D C 0.244 176.623 176.300 0.132 0.000 1.135 217 D CA 0.472 54.390 54.000 -0.136 0.000 0.859 217 D CB 1.958 42.711 40.800 -0.079 0.000 1.530 217 D HN 1.188 nan 8.370 nan 0.000 0.493 218 G N 2.424 111.292 108.800 0.113 0.000 2.488 218 G HA2 -0.236 3.724 3.960 0.001 0.000 0.237 218 G HA3 -0.236 3.724 3.960 0.001 0.000 0.237 218 G C -0.186 174.870 174.900 0.260 0.000 1.209 218 G CA -0.284 44.910 45.100 0.156 0.000 0.929 218 G HN 0.622 nan 8.290 nan 0.000 0.578 219 E N 0.184 120.464 120.200 0.134 0.000 2.259 219 E HA 0.584 4.935 4.350 0.001 0.000 0.281 219 E C -0.077 176.513 176.600 -0.017 0.000 1.027 219 E CA -0.500 55.934 56.400 0.056 0.000 0.838 219 E CB 0.352 30.062 29.700 0.018 0.000 1.066 219 E HN 0.472 nan 8.360 nan 0.000 0.401 220 I N 3.543 124.051 120.570 -0.104 0.000 2.545 220 I HA 0.220 4.391 4.170 0.001 0.000 0.292 220 I C -0.455 175.579 176.117 -0.139 0.000 1.040 220 I CA -0.763 60.416 61.300 -0.202 0.000 1.068 220 I CB 2.401 40.125 38.000 -0.460 0.000 1.251 220 I HN 0.474 nan 8.210 nan 0.000 0.424 221 T N 6.791 121.281 114.554 -0.106 0.000 2.795 221 T HA 0.619 4.969 4.350 0.001 0.000 0.282 221 T C -0.280 174.380 174.700 -0.068 0.000 0.980 221 T CA -0.225 61.830 62.100 -0.076 0.000 1.012 221 T CB 0.855 69.697 68.868 -0.043 0.000 0.936 221 T HN 0.234 nan 8.240 nan 0.000 0.457 222 I N 3.933 124.460 120.570 -0.072 0.000 2.406 222 I HA 0.461 4.631 4.170 0.001 0.000 0.290 222 I C 0.104 176.240 176.117 0.031 0.000 0.999 222 I CA -0.592 60.687 61.300 -0.036 0.000 1.124 222 I CB 1.443 39.382 38.000 -0.102 0.000 1.289 222 I HN 0.684 nan 8.210 nan 0.000 0.441 223 E N 4.982 125.267 120.200 0.141 0.000 2.413 223 E HA 0.397 4.747 4.350 0.001 0.000 0.277 223 E C -1.257 175.490 176.600 0.245 0.000 0.958 223 E CA -1.290 55.247 56.400 0.229 0.000 0.779 223 E CB 1.805 31.583 29.700 0.130 0.000 1.278 223 E HN 0.345 nan 8.360 nan 0.000 0.456 224 K N 1.356 121.887 120.400 0.219 0.000 2.451 224 K HA 0.080 4.400 4.320 0.001 0.000 0.280 224 K C -0.118 176.532 176.600 0.083 0.000 1.020 224 K CA 0.107 56.453 56.287 0.098 0.000 1.008 224 K CB 0.576 33.081 32.500 0.007 0.000 0.917 224 K HN 0.622 nan 8.250 nan 0.000 0.478 225 S N 2.505 118.256 115.700 0.085 0.000 2.713 225 S HA 0.174 4.645 4.470 0.001 0.000 0.277 225 S C 0.511 175.111 174.600 0.000 0.000 1.168 225 S CA -0.649 57.609 58.200 0.096 0.000 0.994 225 S CB 1.419 64.737 63.200 0.197 0.000 1.054 225 S HN 0.703 nan 8.310 nan 0.000 0.555 226 E N -0.596 119.541 120.200 -0.106 0.000 2.476 226 E HA 0.302 4.652 4.350 0.001 0.000 0.191 226 E C -1.114 175.064 176.600 -0.703 0.000 1.064 226 E CA 0.061 56.207 56.400 -0.424 0.000 0.866 226 E CB -0.201 29.143 29.700 -0.594 0.000 0.952 226 E HN 0.586 nan 8.360 nan 0.000 0.492 227 F N 1.314 121.265 119.950 0.001 0.000 2.453 227 F HA 0.327 4.855 4.527 0.001 0.000 0.358 227 F C -2.064 173.732 175.800 -0.007 0.000 1.129 227 F CA -2.630 55.367 58.000 -0.006 0.000 1.200 227 F CB 0.977 39.974 39.000 -0.004 0.000 1.431 227 F HN -0.132 nan 8.300 nan 0.000 0.503 228 P HA 0.209 nan 4.420 nan 0.000 0.274 228 P C -0.413 176.908 177.300 0.036 0.000 1.246 228 P CA -0.350 62.781 63.100 0.052 0.000 0.795 228 P CB 1.000 32.698 31.700 -0.002 0.000 1.006 229 A N 1.354 124.201 122.820 0.045 0.000 2.401 229 A HA 0.433 4.753 4.320 0.001 0.000 0.259 229 A C -0.203 177.263 177.584 -0.197 0.000 1.103 229 A CA -0.252 51.730 52.037 -0.092 0.000 0.789 229 A CB -0.189 18.829 19.000 0.030 0.000 1.035 229 A HN 0.338 nan 8.150 nan 0.000 0.491 230 V N 3.068 122.722 119.914 -0.434 0.000 2.487 230 V HA 0.576 4.696 4.120 0.001 0.000 0.298 230 V C -0.800 174.949 176.094 -0.574 0.000 1.028 230 V CA -0.153 61.937 62.300 -0.349 0.000 0.860 230 V CB 0.732 32.422 31.823 -0.222 0.000 0.991 230 V HN 0.748 nan 8.190 nan 0.000 0.427 231 F N 2.475 122.452 119.950 0.046 0.000 2.593 231 F HA 0.638 5.165 4.527 -0.001 0.000 0.320 231 F C -0.014 175.792 175.800 0.010 0.000 1.060 231 F CA -0.931 57.142 58.000 0.123 0.000 0.940 231 F CB 1.528 40.729 39.000 0.335 0.000 1.268 231 F HN 0.285 nan 8.300 nan 0.000 0.475 232 F N 1.474 121.581 119.950 0.262 0.000 2.563 232 F HA 0.101 4.628 4.527 0.000 0.000 0.363 232 F C 0.818 176.819 175.800 0.335 0.000 1.123 232 F CA -0.182 57.891 58.000 0.121 0.000 1.307 232 F CB 0.458 39.426 39.000 -0.053 0.000 1.115 232 F HN 0.291 nan 8.300 nan 0.000 0.592 233 K N 3.016 123.633 120.400 0.362 0.000 2.453 233 K HA -0.071 4.250 4.320 0.001 0.000 0.280 233 K C -0.319 176.473 176.600 0.320 0.000 1.045 233 K CA -0.165 56.300 56.287 0.296 0.000 1.059 233 K CB 0.133 32.745 32.500 0.186 0.000 0.901 233 K HN 0.557 nan 8.250 nan 0.000 0.475 234 N N 3.873 122.732 118.700 0.264 0.000 2.485 234 N HA 0.041 4.781 4.740 0.001 0.000 0.243 234 N C -0.135 175.467 175.510 0.153 0.000 0.987 234 N CA -0.201 52.943 53.050 0.157 0.000 0.940 234 N CB 1.553 39.996 38.487 -0.073 0.000 1.122 234 N HN 0.603 nan 8.380 nan 0.000 0.509 235 E N 2.164 122.445 120.200 0.135 0.000 2.427 235 E HA 0.056 4.407 4.350 0.001 0.000 0.196 235 E C 0.244 176.917 176.600 0.122 0.000 1.028 235 E CA 0.997 57.469 56.400 0.121 0.000 0.864 235 E CB 0.278 30.035 29.700 0.094 0.000 0.813 235 E HN 0.555 nan 8.360 nan 0.000 0.514 236 K N -0.474 119.988 120.400 0.103 0.000 2.437 236 K HA 0.181 4.502 4.320 0.001 0.000 0.205 236 K C 1.383 178.039 176.600 0.093 0.000 1.026 236 K CA -0.248 56.099 56.287 0.100 0.000 1.153 236 K CB 0.482 33.017 32.500 0.058 0.000 0.863 236 K HN -0.052 nan 8.250 nan 0.000 0.502 237 R N 0.528 121.099 120.500 0.120 0.000 2.083 237 R HA -0.174 4.166 4.340 0.001 0.000 0.237 237 R C 1.830 178.168 176.300 0.063 0.000 1.137 237 R CA 1.648 57.780 56.100 0.053 0.000 0.951 237 R CB -0.193 30.166 30.300 0.099 0.000 0.851 237 R HN 0.233 nan 8.270 nan 0.000 0.434 238 F N 1.111 121.135 119.950 0.122 0.000 2.146 238 F HA -0.134 4.393 4.527 0.001 0.000 0.298 238 F C 2.543 178.432 175.800 0.148 0.000 1.096 238 F CA 1.725 59.802 58.000 0.128 0.000 1.275 238 F CB -0.207 38.953 39.000 0.267 0.000 1.008 238 F HN -0.079 nan 8.300 nan 0.000 0.480 239 R N 0.388 121.011 120.500 0.205 0.000 2.073 239 R HA -0.174 4.166 4.340 0.001 0.000 0.234 239 R C 1.854 178.177 176.300 0.038 0.000 1.134 239 R CA 1.970 58.158 56.100 0.145 0.000 0.952 239 R CB -0.395 29.999 30.300 0.157 0.000 0.850 239 R HN 0.218 nan 8.270 nan 0.000 0.433 240 N N 0.549 119.227 118.700 -0.037 0.000 2.459 240 N HA -0.115 4.625 4.740 0.001 0.000 0.181 240 N C 1.472 176.858 175.510 -0.206 0.000 1.046 240 N CA 0.405 53.400 53.050 -0.092 0.000 0.904 240 N CB -0.141 38.286 38.487 -0.100 0.000 0.964 240 N HN 0.254 nan 8.380 nan 0.000 0.444 241 L N -0.297 120.691 121.223 -0.393 0.000 2.013 241 L HA -0.183 4.157 4.340 0.001 0.000 0.212 241 L C 1.308 177.819 176.870 -0.598 0.000 1.073 241 L CA 1.724 56.180 54.840 -0.640 0.000 0.753 241 L CB -0.302 41.101 42.059 -1.094 0.000 0.890 241 L HN 0.051 nan 8.230 nan 0.000 0.432 242 F N -0.620 119.204 119.950 -0.210 0.000 2.234 242 F HA 0.019 4.546 4.527 0.001 0.000 0.296 242 F C 2.512 178.251 175.800 -0.102 0.000 1.089 242 F CA 0.843 58.753 58.000 -0.151 0.000 1.343 242 F CB -1.087 37.814 39.000 -0.164 0.000 1.040 242 F HN 0.081 nan 8.300 nan 0.000 0.498 243 G N 0.232 109.058 108.800 0.045 0.000 2.402 243 G HA2 -0.183 3.777 3.960 0.001 0.000 0.216 243 G HA3 -0.183 3.777 3.960 0.001 0.000 0.216 243 G C 1.696 176.566 174.900 -0.051 0.000 1.162 243 G CA 0.500 45.601 45.100 0.002 0.000 0.777 243 G HN 0.235 nan 8.290 nan 0.000 0.539 244 K N -0.146 120.189 120.400 -0.108 0.000 2.057 244 K HA 0.033 4.353 4.320 0.001 0.000 0.206 244 K C 2.547 179.054 176.600 -0.155 0.000 1.050 244 K CA 0.796 56.997 56.287 -0.143 0.000 0.935 244 K CB -0.310 32.073 32.500 -0.195 0.000 0.715 244 K HN 0.165 nan 8.250 nan 0.000 0.439 245 V N 1.442 121.257 119.914 -0.165 0.000 2.343 245 V HA -0.241 3.880 4.120 0.001 0.000 0.247 245 V C 2.117 178.186 176.094 -0.042 0.000 1.051 245 V CA 1.664 63.871 62.300 -0.155 0.000 1.036 245 V CB -0.356 31.409 31.823 -0.097 0.000 0.654 245 V HN 0.275 nan 8.190 nan 0.000 0.451 246 R N 0.243 120.745 120.500 0.003 0.000 2.237 246 R HA -0.077 4.263 4.340 0.001 0.000 0.219 246 R C 2.252 178.559 176.300 0.012 0.000 1.080 246 R CA 1.343 57.465 56.100 0.038 0.000 0.995 246 R CB -0.266 30.057 30.300 0.039 0.000 0.875 246 R HN 0.678 nan 8.270 nan 0.000 0.462 247 S N -0.037 115.646 115.700 -0.028 0.000 2.593 247 S HA 0.112 4.582 4.470 0.001 0.000 0.217 247 S C 0.899 175.466 174.600 -0.055 0.000 0.966 247 S CA -0.272 57.905 58.200 -0.038 0.000 0.914 247 S CB -0.043 63.125 63.200 -0.054 0.000 0.776 247 S HN 0.082 nan 8.310 nan 0.000 0.523 248 I N 2.491 123.014 120.570 -0.078 0.000 2.775 248 I HA 0.378 4.549 4.170 0.001 0.000 0.290 248 I C 1.078 177.170 176.117 -0.042 0.000 1.203 248 I CA 0.675 61.904 61.300 -0.118 0.000 1.433 248 I CB 0.277 38.116 38.000 -0.268 0.000 1.354 248 I HN 0.493 nan 8.210 nan 0.000 0.579 249 G N 0.000 108.767 108.800 -0.055 0.000 5.446 249 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 249 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 249 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 249 G HN 0.000 nan 8.290 nan 0.000 0.925