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 2v4y_1_E DATA FIRST_RESID 5 DATA SEQUENCE AKPVYKRILL KLSGEALQGT EGFGIDASIL DRMAQEIKEL VELGIQVGVV DATA SEQUENCE IGGGNLFRGA GLAKAGMNRV VGDHMGMLAT VMNGLAMRDA LHRAYVNARL DATA SEQUENCE MSAIPLNGVC DSYSWAEAIS LLRNNRVVIL SAGTGNPFFT TDSAACLRGI DATA SEQUENCE EIEANVVLKA TKVDGVFTAD PAXDPTATMY EQLTYSEVLE KELKVMDLAA DATA SEQUENCE FTLARDHKLP IRVFNMNKPG ALRRVVMGEK EGTLITE 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.571 177.584 -0.021 0.000 1.274 5 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 5 A CB 0.000 18.985 19.000 -0.024 0.000 0.831 6 K N 1.215 121.597 120.400 -0.030 0.000 2.358 6 K HA 0.592 4.910 4.320 -0.003 0.000 0.260 6 K C -2.914 173.656 176.600 -0.051 0.000 0.956 6 K CA -1.865 54.402 56.287 -0.033 0.000 0.834 6 K CB 1.261 33.741 32.500 -0.033 0.000 1.102 6 K HN 0.402 nan 8.250 nan 0.000 0.431 7 P HA 0.010 nan 4.420 nan 0.000 0.271 7 P C 0.915 178.150 177.300 -0.107 0.000 1.226 7 P CA -0.373 62.694 63.100 -0.055 0.000 0.765 7 P CB 0.521 32.219 31.700 -0.004 0.000 0.835 8 V N 0.341 120.109 119.914 -0.243 0.000 3.630 8 V HA 0.137 4.255 4.120 -0.003 0.000 0.273 8 V C -0.253 175.566 176.094 -0.459 0.000 1.248 8 V CA 0.420 62.492 62.300 -0.380 0.000 1.170 8 V CB -1.868 29.639 31.823 -0.527 0.000 0.899 8 V HN 0.343 nan 8.190 nan 0.000 0.457 9 Y N 0.574 120.866 120.300 -0.013 0.000 2.373 9 Y HA 0.468 5.016 4.550 -0.003 0.000 0.336 9 Y C 1.120 177.017 175.900 -0.005 0.000 0.979 9 Y CA -1.096 56.999 58.100 -0.008 0.000 1.080 9 Y CB 2.314 40.765 38.460 -0.014 0.000 1.190 9 Y HN 0.006 nan 8.280 nan 0.000 0.446 10 K N 1.590 122.087 120.400 0.162 0.000 2.284 10 K HA 0.204 4.522 4.320 -0.003 0.000 0.198 10 K C 0.375 177.022 176.600 0.077 0.000 1.048 10 K CA 0.395 56.736 56.287 0.090 0.000 0.987 10 K CB 0.939 33.477 32.500 0.062 0.000 0.800 10 K HN 0.512 nan 8.250 nan 0.000 0.486 11 R N 1.539 122.088 120.500 0.081 0.000 2.510 11 R HA 0.358 4.697 4.340 -0.003 0.000 0.287 11 R C -1.434 174.867 176.300 0.001 0.000 1.084 11 R CA -0.725 55.400 56.100 0.042 0.000 0.934 11 R CB 1.227 31.551 30.300 0.039 0.000 1.201 11 R HN 0.343 nan 8.270 nan 0.000 0.431 12 I N 1.040 121.597 120.570 -0.023 0.000 2.846 12 I HA 0.567 4.735 4.170 -0.003 0.000 0.307 12 I C -1.505 174.586 176.117 -0.043 0.000 1.053 12 I CA -1.277 59.971 61.300 -0.088 0.000 1.050 12 I CB 2.262 40.191 38.000 -0.118 0.000 1.239 12 I HN 0.549 nan 8.210 nan 0.000 0.439 13 L N 5.107 126.299 121.223 -0.051 0.000 2.295 13 L HA 0.486 4.824 4.340 -0.003 0.000 0.281 13 L C -1.025 175.845 176.870 0.001 0.000 1.018 13 L CA -0.836 53.996 54.840 -0.014 0.000 0.841 13 L CB 1.339 43.393 42.059 -0.009 0.000 1.218 13 L HN 0.675 nan 8.230 nan 0.000 0.424 14 L N 5.825 127.061 121.223 0.023 0.000 2.313 14 L HA 0.350 4.688 4.340 -0.003 0.000 0.282 14 L C -0.328 176.579 176.870 0.062 0.000 1.092 14 L CA 0.349 55.227 54.840 0.063 0.000 0.831 14 L CB 0.411 42.514 42.059 0.074 0.000 1.159 14 L HN 0.465 nan 8.230 nan 0.000 0.442 15 K N 7.027 127.473 120.400 0.076 0.000 2.316 15 K HA 0.397 4.715 4.320 -0.003 0.000 0.267 15 K C -1.454 175.173 176.600 0.045 0.000 1.025 15 K CA -0.414 55.904 56.287 0.052 0.000 0.896 15 K CB 0.497 33.025 32.500 0.047 0.000 1.124 15 K HN 0.724 nan 8.250 nan 0.000 0.451 16 L N 1.899 123.142 121.223 0.034 0.000 2.334 16 L HA 0.336 4.674 4.340 -0.003 0.000 0.275 16 L C 0.682 177.560 176.870 0.014 0.000 1.036 16 L CA -0.850 54.001 54.840 0.019 0.000 0.807 16 L CB 1.695 43.769 42.059 0.025 0.000 1.231 16 L HN 0.560 nan 8.230 nan 0.000 0.438 17 S N 0.634 116.335 115.700 0.003 0.000 2.584 17 S HA 0.292 4.760 4.470 -0.003 0.000 0.273 17 S C 1.215 175.826 174.600 0.019 0.000 1.311 17 S CA -0.009 58.197 58.200 0.012 0.000 1.034 17 S CB 1.530 64.730 63.200 0.001 0.000 0.939 17 S HN 0.782 nan 8.310 nan 0.000 0.513 18 G N 2.741 111.560 108.800 0.032 0.000 2.469 18 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.219 18 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.219 18 G C 1.028 175.947 174.900 0.032 0.000 1.150 18 G CA 1.047 46.170 45.100 0.039 0.000 0.763 18 G HN 0.811 nan 8.290 nan 0.000 0.561 19 E N 0.635 120.851 120.200 0.026 0.000 2.209 19 E HA 0.002 4.350 4.350 -0.003 0.000 0.196 19 E C 2.691 179.294 176.600 0.005 0.000 0.993 19 E CA 0.871 57.282 56.400 0.018 0.000 0.819 19 E CB -0.345 29.363 29.700 0.014 0.000 0.745 19 E HN 0.415 nan 8.360 nan 0.000 0.477 20 A N 0.308 123.128 122.820 0.001 0.000 2.084 20 A HA -0.167 4.151 4.320 -0.003 0.000 0.221 20 A C 1.790 179.372 177.584 -0.002 0.000 1.161 20 A CA 1.115 53.149 52.037 -0.006 0.000 0.653 20 A CB -0.404 18.592 19.000 -0.007 0.000 0.802 20 A HN 0.255 nan 8.150 nan 0.000 0.457 21 L N -1.219 120.005 121.223 0.002 0.000 2.640 21 L HA 0.118 4.456 4.340 -0.003 0.000 0.230 21 L C 0.709 177.568 176.870 -0.018 0.000 1.123 21 L CA -0.302 54.537 54.840 -0.002 0.000 0.900 21 L CB -0.221 41.843 42.059 0.008 0.000 1.146 21 L HN 0.392 nan 8.230 nan 0.000 0.484 22 Q N 0.576 120.364 119.800 -0.020 0.000 2.392 22 Q HA 0.200 4.538 4.340 -0.003 0.000 0.262 22 Q C 0.730 176.686 176.000 -0.074 0.000 1.003 22 Q CA 0.234 56.008 55.803 -0.048 0.000 0.888 22 Q CB 1.360 30.082 28.738 -0.026 0.000 1.260 22 Q HN 0.287 nan 8.270 nan 0.000 0.435 23 G N 0.401 109.120 108.800 -0.135 0.000 2.582 23 G HA2 0.033 3.992 3.960 -0.003 0.000 0.232 23 G HA3 0.033 3.992 3.960 -0.003 0.000 0.232 23 G C 0.553 175.384 174.900 -0.115 0.000 1.458 23 G CA -0.157 44.865 45.100 -0.130 0.000 1.062 23 G HN 0.605 nan 8.290 nan 0.000 0.566 24 T N 0.854 115.344 114.554 -0.107 0.000 2.857 24 T HA -0.060 4.288 4.350 -0.003 0.000 0.266 24 T C 2.091 176.745 174.700 -0.076 0.000 1.048 24 T CA 1.574 63.631 62.100 -0.072 0.000 1.139 24 T CB -0.147 68.690 68.868 -0.051 0.000 0.874 24 T HN 0.645 nan 8.240 nan 0.000 0.455 25 E N 1.477 121.585 120.200 -0.154 0.000 2.510 25 E HA 0.026 4.374 4.350 -0.003 0.000 0.202 25 E C 1.521 178.120 176.600 -0.001 0.000 1.072 25 E CA 0.658 56.986 56.400 -0.120 0.000 0.883 25 E CB -0.834 28.664 29.700 -0.337 0.000 0.818 25 E HN 0.543 nan 8.360 nan 0.000 0.548 26 G N 1.277 110.045 108.800 -0.054 0.000 2.160 26 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.251 26 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.251 26 G C -0.055 174.945 174.900 0.166 0.000 1.008 26 G CA 0.692 45.823 45.100 0.052 0.000 0.724 26 G HN 0.509 nan 8.290 nan 0.000 0.514 27 F N -3.589 116.361 119.950 -0.000 0.000 2.773 27 F HA 0.732 5.256 4.527 -0.004 0.000 0.314 27 F C 0.748 176.554 175.800 0.010 0.000 1.160 27 F CA -0.292 57.710 58.000 0.003 0.000 0.920 27 F CB 0.711 39.712 39.000 0.001 0.000 1.323 27 F HN 1.684 nan 8.300 nan 0.000 0.457 28 G N 0.914 109.847 108.800 0.222 0.000 2.598 28 G HA2 -0.107 3.851 3.960 -0.003 0.000 0.244 28 G HA3 -0.107 3.851 3.960 -0.003 0.000 0.244 28 G C -1.415 173.482 174.900 -0.006 0.000 1.302 28 G CA -0.274 44.890 45.100 0.107 0.000 0.903 28 G HN 1.124 nan 8.290 nan 0.000 0.575 29 I N 0.736 121.292 120.570 -0.023 0.000 2.418 29 I HA 0.340 4.508 4.170 -0.003 0.000 0.287 29 I C -0.843 175.243 176.117 -0.052 0.000 1.008 29 I CA -0.556 60.729 61.300 -0.024 0.000 1.104 29 I CB 1.913 39.917 38.000 0.006 0.000 1.264 29 I HN 0.558 nan 8.210 nan 0.000 0.438 30 D N 5.059 125.423 120.400 -0.060 0.000 2.313 30 D HA 0.392 5.031 4.640 -0.003 0.000 0.239 30 D C 1.024 177.305 176.300 -0.032 0.000 1.142 30 D CA -0.130 53.834 54.000 -0.060 0.000 0.847 30 D CB 1.852 42.611 40.800 -0.069 0.000 1.082 30 D HN 0.620 nan 8.370 nan 0.000 0.480 31 A N 3.283 126.088 122.820 -0.025 0.000 1.903 31 A HA -0.244 4.074 4.320 -0.003 0.000 0.219 31 A C 2.120 179.699 177.584 -0.009 0.000 1.191 31 A CA 2.404 54.433 52.037 -0.013 0.000 0.638 31 A CB -0.799 18.195 19.000 -0.010 0.000 0.823 31 A HN 0.649 nan 8.150 nan 0.000 0.451 32 S N -0.460 115.233 115.700 -0.012 0.000 2.371 32 S HA -0.013 4.455 4.470 -0.003 0.000 0.224 32 S C 1.834 176.432 174.600 -0.003 0.000 1.029 32 S CA 0.983 59.180 58.200 -0.006 0.000 0.978 32 S CB -0.445 62.751 63.200 -0.007 0.000 0.833 32 S HN 0.407 nan 8.310 nan 0.000 0.466 33 I N 1.241 121.805 120.570 -0.009 0.000 2.614 33 I HA -0.001 4.167 4.170 -0.003 0.000 0.258 33 I C 1.985 178.102 176.117 0.001 0.000 1.189 33 I CA 0.831 62.128 61.300 -0.006 0.000 1.462 33 I CB -0.502 37.489 38.000 -0.015 0.000 1.092 33 I HN 0.315 nan 8.210 nan 0.000 0.442 34 L N 0.392 121.614 121.223 -0.001 0.000 2.102 34 L HA -0.053 4.285 4.340 -0.003 0.000 0.202 34 L C 1.995 178.869 176.870 0.007 0.000 1.076 34 L CA 1.648 56.490 54.840 0.004 0.000 0.761 34 L CB -0.664 41.396 42.059 0.002 0.000 0.921 34 L HN 0.054 nan 8.230 nan 0.000 0.444 35 D N -0.460 119.944 120.400 0.006 0.000 2.218 35 D HA -0.186 4.452 4.640 -0.003 0.000 0.204 35 D C 2.167 178.475 176.300 0.015 0.000 0.976 35 D CA 0.728 54.733 54.000 0.009 0.000 0.853 35 D CB 0.149 40.954 40.800 0.008 0.000 0.939 35 D HN 0.175 nan 8.370 nan 0.000 0.481 36 R N 0.024 120.533 120.500 0.015 0.000 2.093 36 R HA 0.103 4.441 4.340 -0.003 0.000 0.224 36 R C 2.158 178.473 176.300 0.026 0.000 1.101 36 R CA 0.587 56.699 56.100 0.021 0.000 0.979 36 R CB -0.288 30.025 30.300 0.020 0.000 0.877 36 R HN 0.053 nan 8.270 nan 0.000 0.441 37 M N -0.643 118.971 119.600 0.025 0.000 2.229 37 M HA -0.041 4.437 4.480 -0.003 0.000 0.264 37 M C 1.915 178.232 176.300 0.028 0.000 1.063 37 M CA 1.743 57.062 55.300 0.032 0.000 1.114 37 M CB -0.021 32.596 32.600 0.029 0.000 1.387 37 M HN 0.279 nan 8.290 nan 0.000 0.420 38 A N -0.476 122.355 122.820 0.018 0.000 1.933 38 A HA -0.197 4.122 4.320 -0.003 0.000 0.218 38 A C 2.044 179.638 177.584 0.016 0.000 1.175 38 A CA 1.400 53.443 52.037 0.010 0.000 0.628 38 A CB -0.585 18.416 19.000 0.002 0.000 0.814 38 A HN 0.507 nan 8.150 nan 0.000 0.444 39 Q N -0.255 119.559 119.800 0.023 0.000 2.123 39 Q HA -0.148 4.190 4.340 -0.003 0.000 0.199 39 Q C 1.882 177.899 176.000 0.029 0.000 0.966 39 Q CA 1.537 57.357 55.803 0.029 0.000 0.845 39 Q CB -0.341 28.415 28.738 0.031 0.000 0.907 39 Q HN 0.817 nan 8.270 nan 0.000 0.439 40 E N 0.349 120.570 120.200 0.034 0.000 2.118 40 E HA -0.149 4.199 4.350 -0.003 0.000 0.195 40 E C 2.046 178.666 176.600 0.033 0.000 0.992 40 E CA 0.843 57.266 56.400 0.039 0.000 0.804 40 E CB -0.114 29.620 29.700 0.057 0.000 0.741 40 E HN 0.337 nan 8.360 nan 0.000 0.458 41 I N 1.036 121.624 120.570 0.030 0.000 2.353 41 I HA -0.214 3.955 4.170 -0.003 0.000 0.248 41 I C 2.559 178.685 176.117 0.015 0.000 1.119 41 I CA 0.822 62.135 61.300 0.022 0.000 1.417 41 I CB -0.141 37.869 38.000 0.017 0.000 1.078 41 I HN 0.003 nan 8.210 nan 0.000 0.421 42 K N 1.367 121.777 120.400 0.016 0.000 2.152 42 K HA -0.218 4.100 4.320 -0.003 0.000 0.206 42 K C 1.841 178.452 176.600 0.019 0.000 1.048 42 K CA 1.509 57.806 56.287 0.018 0.000 0.933 42 K CB 0.061 32.578 32.500 0.028 0.000 0.721 42 K HN 0.356 nan 8.250 nan 0.000 0.447 43 E N 0.695 120.907 120.200 0.020 0.000 2.017 43 E HA -0.199 4.149 4.350 -0.003 0.000 0.193 43 E C 2.089 178.698 176.600 0.014 0.000 0.997 43 E CA 1.537 57.947 56.400 0.017 0.000 0.804 43 E CB -0.186 29.524 29.700 0.017 0.000 0.757 43 E HN 0.276 nan 8.360 nan 0.000 0.448 44 L N 0.833 122.065 121.223 0.014 0.000 2.081 44 L HA -0.222 4.117 4.340 -0.003 0.000 0.212 44 L C 2.544 179.423 176.870 0.015 0.000 1.080 44 L CA 0.839 55.687 54.840 0.014 0.000 0.754 44 L CB -0.694 41.374 42.059 0.015 0.000 0.893 44 L HN 0.068 nan 8.230 nan 0.000 0.433 45 V N -0.371 119.551 119.914 0.013 0.000 2.343 45 V HA -0.211 3.907 4.120 -0.003 0.000 0.247 45 V C 2.391 178.492 176.094 0.012 0.000 1.051 45 V CA 1.657 63.963 62.300 0.011 0.000 1.036 45 V CB -0.426 31.402 31.823 0.007 0.000 0.654 45 V HN 0.449 nan 8.190 nan 0.000 0.451 46 E N -0.191 120.016 120.200 0.012 0.000 2.427 46 E HA -0.033 4.315 4.350 -0.003 0.000 0.196 46 E C 1.698 178.304 176.600 0.009 0.000 1.028 46 E CA 0.387 56.793 56.400 0.011 0.000 0.864 46 E CB -0.022 29.684 29.700 0.011 0.000 0.813 46 E HN 0.382 nan 8.360 nan 0.000 0.514 47 L N 0.069 121.298 121.223 0.009 0.000 2.610 47 L HA 0.111 4.449 4.340 -0.003 0.000 0.232 47 L C 1.415 178.291 176.870 0.010 0.000 1.149 47 L CA 0.906 55.751 54.840 0.008 0.000 0.872 47 L CB -0.594 41.470 42.059 0.008 0.000 0.992 47 L HN 0.217 nan 8.230 nan 0.000 0.447 48 G N -0.398 108.409 108.800 0.012 0.000 2.143 48 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.248 48 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.248 48 G C 0.409 175.321 174.900 0.020 0.000 0.991 48 G CA 0.160 45.268 45.100 0.013 0.000 0.689 48 G HN 0.333 nan 8.290 nan 0.000 0.522 49 I N 0.608 121.192 120.570 0.024 0.000 2.428 49 I HA 0.260 4.428 4.170 -0.003 0.000 0.289 49 I C 0.812 176.944 176.117 0.026 0.000 1.019 49 I CA -0.445 60.874 61.300 0.033 0.000 1.351 49 I CB 1.051 39.076 38.000 0.041 0.000 1.412 49 I HN 0.113 nan 8.210 nan 0.000 0.513 50 Q N 4.973 124.790 119.800 0.028 0.000 2.294 50 Q HA 0.398 4.736 4.340 -0.003 0.000 0.257 50 Q C -1.052 174.959 176.000 0.020 0.000 0.955 50 Q CA -0.402 55.413 55.803 0.021 0.000 0.936 50 Q CB 1.801 30.552 28.738 0.023 0.000 1.188 50 Q HN 0.424 nan 8.270 nan 0.000 0.420 51 V N 2.223 122.146 119.914 0.015 0.000 2.378 51 V HA 0.543 4.661 4.120 -0.003 0.000 0.288 51 V C 0.293 176.398 176.094 0.018 0.000 1.016 51 V CA -0.754 61.554 62.300 0.014 0.000 0.840 51 V CB 1.626 33.457 31.823 0.012 0.000 0.994 51 V HN 0.855 nan 8.190 nan 0.000 0.431 52 G N 3.678 112.491 108.800 0.021 0.000 2.343 52 G HA2 0.614 4.572 3.960 -0.003 0.000 0.319 52 G HA3 0.614 4.572 3.960 -0.003 0.000 0.319 52 G C -0.947 173.968 174.900 0.025 0.000 1.126 52 G CA -0.406 44.712 45.100 0.030 0.000 0.889 52 G HN 0.533 nan 8.290 nan 0.000 0.457 53 V N 2.335 122.264 119.914 0.026 0.000 2.513 53 V HA 0.491 4.609 4.120 -0.003 0.000 0.299 53 V C -0.276 175.829 176.094 0.019 0.000 1.035 53 V CA -0.765 61.550 62.300 0.025 0.000 0.889 53 V CB 1.813 33.651 31.823 0.025 0.000 0.988 53 V HN 0.492 nan 8.190 nan 0.000 0.440 54 V N 6.154 126.078 119.914 0.016 0.000 2.378 54 V HA 0.514 4.633 4.120 -0.003 0.000 0.288 54 V C -0.215 175.888 176.094 0.015 0.000 1.016 54 V CA -0.267 62.036 62.300 0.005 0.000 0.840 54 V CB 1.576 33.395 31.823 -0.007 0.000 0.994 54 V HN 0.667 nan 8.190 nan 0.000 0.431 55 I N 3.580 124.159 120.570 0.015 0.000 2.525 55 I HA 0.651 4.819 4.170 -0.003 0.000 0.301 55 I C 0.984 177.116 176.117 0.025 0.000 0.992 55 I CA -0.437 60.877 61.300 0.022 0.000 1.162 55 I CB 1.955 39.970 38.000 0.024 0.000 1.332 55 I HN 0.656 nan 8.210 nan 0.000 0.458 56 G N 1.948 110.768 108.800 0.033 0.000 2.532 56 G HA2 0.486 4.444 3.960 -0.003 0.000 0.291 56 G HA3 0.486 4.444 3.960 -0.003 0.000 0.291 56 G C 0.472 175.406 174.900 0.056 0.000 1.349 56 G CA -0.262 44.864 45.100 0.045 0.000 1.038 56 G HN 0.825 nan 8.290 nan 0.000 0.518 57 G N -1.604 107.243 108.800 0.079 0.000 3.695 57 G HA2 0.374 4.332 3.960 -0.003 0.000 0.277 57 G HA3 0.374 4.332 3.960 -0.003 0.000 0.277 57 G C 1.164 176.144 174.900 0.134 0.000 1.001 57 G CA 1.033 46.196 45.100 0.104 0.000 0.837 57 G HN 0.945 nan 8.290 nan 0.000 0.492 58 G N 2.108 110.968 108.800 0.100 0.000 2.448 58 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.219 58 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.219 58 G C 1.621 176.565 174.900 0.074 0.000 1.127 58 G CA 1.271 46.419 45.100 0.079 0.000 0.766 58 G HN 0.523 nan 8.290 nan 0.000 0.552 59 N N 0.495 119.246 118.700 0.083 0.000 2.396 59 N HA 0.013 4.751 4.740 -0.003 0.000 0.180 59 N C 1.814 177.409 175.510 0.141 0.000 1.028 59 N CA 0.705 53.813 53.050 0.098 0.000 0.893 59 N CB -0.244 38.286 38.487 0.073 0.000 0.967 59 N HN 0.405 nan 8.380 nan 0.000 0.440 60 L N -2.088 119.222 121.223 0.145 0.000 2.642 60 L HA 0.359 4.697 4.340 -0.003 0.000 0.233 60 L C -0.476 176.530 176.870 0.228 0.000 1.077 60 L CA -0.135 54.807 54.840 0.171 0.000 0.879 60 L CB 0.464 42.610 42.059 0.144 0.000 1.151 60 L HN -0.011 nan 8.230 nan 0.000 0.495 61 F N 0.223 120.197 119.950 0.040 0.000 2.671 61 F HA 0.389 4.914 4.527 -0.003 0.000 0.332 61 F C 0.570 176.384 175.800 0.022 0.000 1.189 61 F CA -0.849 57.166 58.000 0.024 0.000 0.988 61 F CB 0.738 39.751 39.000 0.021 0.000 1.258 61 F HN -0.242 nan 8.300 nan 0.000 0.471 62 R N 3.032 123.168 120.500 -0.607 0.000 2.033 62 R HA 0.296 4.634 4.340 -0.003 0.000 0.219 62 R C 1.330 177.071 176.300 -0.931 0.000 1.223 62 R CA 0.840 56.616 56.100 -0.540 0.000 0.971 62 R CB -1.037 29.084 30.300 -0.299 0.000 0.855 62 R HN 1.002 nan 8.270 nan 0.000 0.452 63 G N 0.808 109.042 108.800 -0.943 0.000 2.203 63 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.263 63 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.263 63 G C 0.943 175.669 174.900 -0.290 0.000 1.012 63 G CA 0.847 45.503 45.100 -0.739 0.000 0.749 63 G HN 0.584 nan 8.290 nan 0.000 0.512 64 A N -0.359 122.323 122.820 -0.230 0.000 1.970 64 A HA 0.401 4.719 4.320 -0.003 0.000 0.216 64 A C 2.672 180.210 177.584 -0.075 0.000 1.170 64 A CA 1.932 53.902 52.037 -0.111 0.000 0.645 64 A CB -0.648 18.295 19.000 -0.094 0.000 0.816 64 A HN 1.473 nan 8.150 nan 0.000 0.447 65 G N -0.087 108.658 108.800 -0.090 0.000 2.402 65 G HA2 -0.116 3.842 3.960 -0.003 0.000 0.216 65 G HA3 -0.116 3.842 3.960 -0.003 0.000 0.216 65 G C 1.515 176.397 174.900 -0.031 0.000 1.162 65 G CA 0.983 46.049 45.100 -0.057 0.000 0.777 65 G HN 0.416 nan 8.290 nan 0.000 0.539 66 L N 0.613 121.821 121.223 -0.025 0.000 2.156 66 L HA 0.053 4.391 4.340 -0.003 0.000 0.208 66 L C 3.345 180.236 176.870 0.035 0.000 1.095 66 L CA 0.751 55.606 54.840 0.024 0.000 0.770 66 L CB -0.274 41.833 42.059 0.080 0.000 0.914 66 L HN 0.291 nan 8.230 nan 0.000 0.439 67 A N 0.173 123.009 122.820 0.027 0.000 1.877 67 A HA -0.255 4.063 4.320 -0.003 0.000 0.216 67 A C 2.398 179.991 177.584 0.015 0.000 1.186 67 A CA 1.874 53.931 52.037 0.032 0.000 0.620 67 A CB -0.452 18.565 19.000 0.027 0.000 0.822 67 A HN 0.300 nan 8.150 nan 0.000 0.443 68 K N -0.258 120.142 120.400 0.000 0.000 2.103 68 K HA -0.130 4.188 4.320 -0.003 0.000 0.207 68 K C 1.841 178.441 176.600 0.001 0.000 1.048 68 K CA 1.303 57.588 56.287 -0.004 0.000 0.930 68 K CB -0.294 32.198 32.500 -0.013 0.000 0.716 68 K HN 0.390 nan 8.250 nan 0.000 0.444 69 A N -0.144 122.679 122.820 0.004 0.000 2.235 69 A HA 0.137 4.455 4.320 -0.003 0.000 0.208 69 A C 1.234 178.826 177.584 0.012 0.000 1.172 69 A CA 1.044 53.085 52.037 0.007 0.000 0.786 69 A CB -0.307 18.698 19.000 0.009 0.000 0.804 69 A HN 0.592 nan 8.150 nan 0.000 0.479 70 G N -1.496 107.313 108.800 0.016 0.000 2.148 70 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.203 70 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.203 70 G C 0.228 175.145 174.900 0.028 0.000 0.993 70 G CA 0.096 45.207 45.100 0.018 0.000 0.661 70 G HN 0.801 nan 8.290 nan 0.000 0.518 71 M N 1.514 121.137 119.600 0.038 0.000 2.251 71 M HA 0.223 4.701 4.480 -0.003 0.000 0.343 71 M C 0.744 177.075 176.300 0.051 0.000 1.245 71 M CA -0.202 55.127 55.300 0.050 0.000 1.061 71 M CB 0.344 32.989 32.600 0.075 0.000 1.723 71 M HN 0.286 nan 8.290 nan 0.000 0.449 72 N N 3.382 122.108 118.700 0.044 0.000 2.412 72 N HA -0.086 4.652 4.740 -0.003 0.000 0.258 72 N C 0.530 176.076 175.510 0.060 0.000 1.236 72 N CA 0.178 53.256 53.050 0.046 0.000 0.882 72 N CB 0.801 39.308 38.487 0.034 0.000 1.066 72 N HN 0.765 nan 8.380 nan 0.000 0.465 73 R N 3.240 123.803 120.500 0.105 0.000 2.091 73 R HA -0.091 4.247 4.340 -0.003 0.000 0.238 73 R C 1.827 178.175 176.300 0.080 0.000 1.136 73 R CA 1.373 57.581 56.100 0.180 0.000 0.959 73 R CB -0.784 29.707 30.300 0.319 0.000 0.856 73 R HN 0.579 nan 8.270 nan 0.000 0.437 74 V N -0.549 119.365 119.914 0.000 0.000 2.237 74 V HA -0.255 3.863 4.120 -0.003 0.000 0.245 74 V C 2.323 178.129 176.094 -0.481 0.000 1.046 74 V CA 1.977 64.047 62.300 -0.382 0.000 1.007 74 V CB -0.560 31.096 31.823 -0.279 0.000 0.638 74 V HN 0.146 nan 8.190 nan 0.000 0.445 75 V N 0.975 120.756 119.914 -0.223 0.000 2.324 75 V HA -0.271 3.847 4.120 -0.003 0.000 0.250 75 V C 2.620 178.641 176.094 -0.121 0.000 1.060 75 V CA 2.333 64.562 62.300 -0.118 0.000 1.042 75 V CB -1.578 30.234 31.823 -0.019 0.000 0.650 75 V HN 0.641 nan 8.190 nan 0.000 0.450 76 G N -0.429 108.334 108.800 -0.061 0.000 2.459 76 G HA2 -0.280 3.679 3.960 -0.003 0.000 0.217 76 G HA3 -0.280 3.679 3.960 -0.003 0.000 0.217 76 G C 1.240 176.092 174.900 -0.081 0.000 1.183 76 G CA 1.134 46.249 45.100 0.026 0.000 0.776 76 G HN 0.508 nan 8.290 nan 0.000 0.552 77 D N -0.278 120.045 120.400 -0.128 0.000 2.178 77 D HA -0.015 4.623 4.640 -0.003 0.000 0.202 77 D C 2.076 178.299 176.300 -0.129 0.000 0.974 77 D CA 0.620 54.535 54.000 -0.142 0.000 0.841 77 D CB -0.361 40.282 40.800 -0.261 0.000 0.953 77 D HN 0.570 nan 8.370 nan 0.000 0.478 78 H N -0.661 118.296 119.070 -0.188 0.000 2.389 78 H HA 0.015 4.570 4.556 -0.003 0.000 0.299 78 H C 2.118 177.304 175.328 -0.237 0.000 1.081 78 H CA 0.608 56.549 56.048 -0.177 0.000 1.345 78 H CB 0.164 29.839 29.762 -0.144 0.000 1.393 78 H HN 0.094 nan 8.280 nan 0.000 0.520 79 M N -0.307 119.134 119.600 -0.265 0.000 2.099 79 M HA -0.097 4.381 4.480 -0.003 0.000 0.262 79 M C 2.741 178.719 176.300 -0.537 0.000 1.067 79 M CA 1.469 56.443 55.300 -0.543 0.000 1.124 79 M CB -0.242 31.714 32.600 -1.073 0.000 1.353 79 M HN 0.379 nan 8.290 nan 0.000 0.410 80 G N 0.028 108.542 108.800 -0.478 0.000 2.422 80 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.218 80 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.218 80 G C 1.550 176.429 174.900 -0.034 0.000 1.146 80 G CA 0.704 45.751 45.100 -0.088 0.000 0.769 80 G HN 0.358 nan 8.290 nan 0.000 0.547 81 M N -0.023 119.550 119.600 -0.046 0.000 2.080 81 M HA 0.014 4.492 4.480 -0.003 0.000 0.260 81 M C 2.467 178.749 176.300 -0.031 0.000 1.068 81 M CA 1.367 56.657 55.300 -0.017 0.000 1.109 81 M CB -0.194 32.409 32.600 0.005 0.000 1.342 81 M HN 0.193 nan 8.290 nan 0.000 0.405 82 L N -0.319 120.868 121.223 -0.061 0.000 2.083 82 L HA -0.176 4.162 4.340 -0.003 0.000 0.209 82 L C 2.728 179.582 176.870 -0.026 0.000 1.083 82 L CA 1.111 55.920 54.840 -0.052 0.000 0.752 82 L CB -1.159 40.856 42.059 -0.073 0.000 0.899 82 L HN 0.415 nan 8.230 nan 0.000 0.433 83 A N 0.582 123.388 122.820 -0.024 0.000 1.908 83 A HA -0.264 4.054 4.320 -0.003 0.000 0.218 83 A C 2.458 180.064 177.584 0.037 0.000 1.181 83 A CA 2.509 54.564 52.037 0.030 0.000 0.627 83 A CB -1.065 17.988 19.000 0.089 0.000 0.818 83 A HN 0.545 nan 8.150 nan 0.000 0.445 84 T N -2.562 112.009 114.554 0.029 0.000 2.881 84 T HA -0.087 4.261 4.350 -0.003 0.000 0.270 84 T C 1.589 176.300 174.700 0.019 0.000 1.068 84 T CA 1.590 63.706 62.100 0.028 0.000 1.131 84 T CB -0.644 68.236 68.868 0.020 0.000 0.871 84 T HN 0.115 nan 8.240 nan 0.000 0.479 85 V N 1.133 121.053 119.914 0.010 0.000 2.591 85 V HA 0.005 4.123 4.120 -0.003 0.000 0.249 85 V C 2.722 178.825 176.094 0.015 0.000 1.053 85 V CA 1.546 63.851 62.300 0.009 0.000 1.068 85 V CB -0.721 31.101 31.823 -0.002 0.000 0.689 85 V HN 0.453 nan 8.190 nan 0.000 0.462 86 M N 0.137 119.748 119.600 0.019 0.000 2.099 86 M HA -0.134 4.344 4.480 -0.003 0.000 0.262 86 M C 2.238 178.555 176.300 0.029 0.000 1.067 86 M CA 1.684 56.999 55.300 0.025 0.000 1.124 86 M CB -0.612 32.007 32.600 0.032 0.000 1.353 86 M HN 0.323 nan 8.290 nan 0.000 0.410 87 N N 0.717 119.437 118.700 0.033 0.000 2.043 87 N HA -0.121 4.617 4.740 -0.003 0.000 0.193 87 N C 1.819 177.345 175.510 0.027 0.000 1.037 87 N CA 1.861 54.931 53.050 0.032 0.000 0.851 87 N CB -0.939 37.569 38.487 0.035 0.000 1.027 87 N HN 0.453 nan 8.380 nan 0.000 0.422 88 G N 1.257 110.073 108.800 0.025 0.000 2.440 88 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.218 88 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.218 88 G C 1.556 176.474 174.900 0.029 0.000 1.154 88 G CA 0.428 45.543 45.100 0.025 0.000 0.767 88 G HN 0.179 nan 8.290 nan 0.000 0.552 89 L N 1.351 122.591 121.223 0.028 0.000 2.012 89 L HA 0.048 4.386 4.340 -0.003 0.000 0.210 89 L C 3.199 180.088 176.870 0.032 0.000 1.073 89 L CA 1.911 56.769 54.840 0.030 0.000 0.748 89 L CB -0.998 41.075 42.059 0.022 0.000 0.891 89 L HN 0.289 nan 8.230 nan 0.000 0.431 90 A N -1.592 121.245 122.820 0.028 0.000 1.930 90 A HA -0.249 4.069 4.320 -0.003 0.000 0.217 90 A C 2.284 179.883 177.584 0.025 0.000 1.175 90 A CA 1.989 54.041 52.037 0.025 0.000 0.627 90 A CB -0.542 18.471 19.000 0.022 0.000 0.815 90 A HN 0.444 nan 8.150 nan 0.000 0.443 91 M N -0.238 119.376 119.600 0.024 0.000 2.132 91 M HA -0.054 4.424 4.480 -0.003 0.000 0.263 91 M C 2.094 178.404 176.300 0.017 0.000 1.065 91 M CA 1.916 57.226 55.300 0.018 0.000 1.122 91 M CB -0.463 32.148 32.600 0.017 0.000 1.365 91 M HN 0.439 nan 8.290 nan 0.000 0.411 92 R N -0.373 120.148 120.500 0.036 0.000 2.091 92 R HA -0.220 4.118 4.340 -0.003 0.000 0.238 92 R C 1.883 178.262 176.300 0.133 0.000 1.136 92 R CA 2.307 58.443 56.100 0.061 0.000 0.959 92 R CB -0.681 29.683 30.300 0.106 0.000 0.856 92 R HN 0.579 nan 8.270 nan 0.000 0.437 93 D N -0.236 120.232 120.400 0.114 0.000 2.097 93 D HA -0.129 4.509 4.640 -0.003 0.000 0.195 93 D C 1.810 178.147 176.300 0.062 0.000 0.989 93 D CA 1.783 55.848 54.000 0.108 0.000 0.827 93 D CB -0.101 40.727 40.800 0.047 0.000 0.966 93 D HN 0.349 nan 8.370 nan 0.000 0.456 94 A N 0.126 122.961 122.820 0.025 0.000 1.948 94 A HA -0.161 4.157 4.320 -0.003 0.000 0.220 94 A C 2.420 179.990 177.584 -0.023 0.000 1.177 94 A CA 1.417 53.454 52.037 -0.000 0.000 0.636 94 A CB -0.940 18.061 19.000 0.001 0.000 0.815 94 A HN 0.415 nan 8.150 nan 0.000 0.449 95 L N -2.053 119.142 121.223 -0.047 0.000 2.093 95 L HA -0.162 4.177 4.340 -0.003 0.000 0.208 95 L C 2.471 179.246 176.870 -0.158 0.000 1.085 95 L CA 1.500 56.274 54.840 -0.110 0.000 0.755 95 L CB -0.619 41.340 42.059 -0.166 0.000 0.904 95 L HN 0.489 nan 8.230 nan 0.000 0.435 96 H N -0.655 118.372 119.070 -0.071 0.000 2.457 96 H HA -0.033 4.522 4.556 -0.002 0.000 0.294 96 H C 2.223 177.403 175.328 -0.247 0.000 1.064 96 H CA 0.939 56.917 56.048 -0.117 0.000 1.330 96 H CB 0.159 29.867 29.762 -0.090 0.000 1.395 96 H HN 0.141 nan 8.280 nan 0.000 0.541 97 R N -0.027 120.409 120.500 -0.107 0.000 2.236 97 R HA 0.127 4.465 4.340 -0.003 0.000 0.208 97 R C 1.420 177.551 176.300 -0.281 0.000 1.036 97 R CA 0.691 56.653 56.100 -0.230 0.000 1.001 97 R CB 0.379 30.617 30.300 -0.104 0.000 0.896 97 R HN 0.173 nan 8.270 nan 0.000 0.464 98 A N -0.080 122.654 122.820 -0.142 0.000 2.415 98 A HA 0.091 4.409 4.320 -0.003 0.000 0.248 98 A C -0.499 177.152 177.584 0.112 0.000 1.299 98 A CA -0.422 51.618 52.037 0.005 0.000 0.899 98 A CB -0.333 18.680 19.000 0.021 0.000 0.997 98 A HN 0.436 nan 8.150 nan 0.000 0.506 99 Y N -2.475 117.837 120.300 0.019 0.000 3.305 99 Y HA -0.196 4.352 4.550 -0.003 0.000 0.212 99 Y C -0.087 175.809 175.900 -0.007 0.000 1.248 99 Y CA 0.442 58.555 58.100 0.020 0.000 1.359 99 Y CB -2.393 36.079 38.460 0.019 0.000 1.407 99 Y HN 0.138 nan 8.280 nan 0.000 0.572 100 V N 0.618 120.543 119.914 0.019 0.000 2.448 100 V HA 0.256 4.374 4.120 -0.003 0.000 0.295 100 V C 0.294 176.293 176.094 -0.159 0.000 1.025 100 V CA -1.389 60.887 62.300 -0.040 0.000 0.859 100 V CB 1.853 33.640 31.823 -0.060 0.000 0.988 100 V HN 0.333 nan 8.190 nan 0.000 0.431 101 N N 3.045 121.695 118.700 -0.083 0.000 2.468 101 N HA 0.536 5.274 4.740 -0.003 0.000 0.265 101 N C -0.233 175.175 175.510 -0.171 0.000 1.199 101 N CA 0.133 53.129 53.050 -0.090 0.000 0.928 101 N CB 0.830 39.324 38.487 0.011 0.000 1.059 101 N HN 0.938 nan 8.380 nan 0.000 0.467 102 A N 2.254 124.905 122.820 -0.281 0.000 2.520 102 A HA 0.622 4.940 4.320 -0.003 0.000 0.298 102 A C -0.872 176.728 177.584 0.026 0.000 1.051 102 A CA -0.839 51.090 52.037 -0.178 0.000 0.690 102 A CB 1.478 20.304 19.000 -0.290 0.000 1.281 102 A HN 0.474 nan 8.150 nan 0.000 0.402 103 R N 0.779 121.304 120.500 0.041 0.000 2.637 103 R HA 0.558 4.896 4.340 -0.003 0.000 0.291 103 R C -1.612 174.725 176.300 0.062 0.000 0.963 103 R CA -0.845 55.300 56.100 0.074 0.000 0.901 103 R CB 1.870 32.200 30.300 0.050 0.000 1.160 103 R HN 0.644 nan 8.270 nan 0.000 0.457 104 L N 3.635 124.899 121.223 0.068 0.000 2.282 104 L HA 0.501 4.839 4.340 -0.003 0.000 0.288 104 L C -0.601 176.305 176.870 0.060 0.000 1.033 104 L CA 0.159 55.034 54.840 0.057 0.000 0.807 104 L CB 1.007 43.097 42.059 0.052 0.000 1.209 104 L HN 0.533 nan 8.230 nan 0.000 0.423 105 M N 3.377 123.023 119.600 0.077 0.000 2.528 105 M HA 0.468 4.946 4.480 -0.003 0.000 0.321 105 M C -0.475 175.882 176.300 0.095 0.000 1.153 105 M CA -0.548 54.817 55.300 0.108 0.000 0.951 105 M CB 2.107 34.822 32.600 0.192 0.000 1.705 105 M HN 0.615 nan 8.290 nan 0.000 0.451 106 S N 0.141 115.897 115.700 0.094 0.000 2.521 106 S HA 0.662 5.130 4.470 -0.003 0.000 0.295 106 S C 0.501 175.142 174.600 0.068 0.000 1.098 106 S CA -0.284 57.947 58.200 0.051 0.000 0.999 106 S CB 1.803 65.019 63.200 0.026 0.000 1.034 106 S HN 0.780 nan 8.310 nan 0.000 0.483 107 A N 4.411 127.236 122.820 0.008 0.000 2.015 107 A HA 0.233 4.551 4.320 -0.003 0.000 0.219 107 A C 0.670 178.263 177.584 0.015 0.000 1.163 107 A CA 0.904 52.943 52.037 0.003 0.000 0.646 107 A CB -0.488 18.467 19.000 -0.075 0.000 0.806 107 A HN 0.784 nan 8.150 nan 0.000 0.448 108 I N 1.120 121.687 120.570 -0.005 0.000 2.307 108 I HA 0.237 4.405 4.170 -0.003 0.000 0.289 108 I C -2.538 173.575 176.117 -0.006 0.000 1.021 108 I CA -2.369 58.919 61.300 -0.019 0.000 1.224 108 I CB 1.464 39.432 38.000 -0.052 0.000 1.376 108 I HN -0.038 nan 8.210 nan 0.000 0.470 109 P HA 0.040 nan 4.420 nan 0.000 0.263 109 P C -0.795 176.500 177.300 -0.008 0.000 1.175 109 P CA 0.290 63.393 63.100 0.004 0.000 0.761 109 P CB 0.369 32.071 31.700 0.002 0.000 0.794 110 L N 2.990 124.211 121.223 -0.004 0.000 2.433 110 L HA 0.281 4.619 4.340 -0.003 0.000 0.256 110 L C 0.667 177.532 176.870 -0.007 0.000 1.063 110 L CA -0.501 54.333 54.840 -0.009 0.000 0.922 110 L CB 0.586 42.640 42.059 -0.008 0.000 1.238 110 L HN 0.399 nan 8.230 nan 0.000 0.466 111 N N 2.080 120.775 118.700 -0.010 0.000 2.365 111 N HA -0.051 4.687 4.740 -0.003 0.000 0.265 111 N C 1.172 176.677 175.510 -0.009 0.000 1.288 111 N CA 1.558 54.602 53.050 -0.009 0.000 0.869 111 N CB 0.786 39.267 38.487 -0.010 0.000 1.071 111 N HN 0.872 nan 8.380 nan 0.000 0.480 112 G N 1.973 110.767 108.800 -0.009 0.000 2.205 112 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.261 112 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.261 112 G C 0.747 175.642 174.900 -0.009 0.000 0.980 112 G CA 0.409 45.503 45.100 -0.010 0.000 0.632 112 G HN 0.513 nan 8.290 nan 0.000 0.533 113 V N -0.091 119.819 119.914 -0.006 0.000 2.788 113 V HA 0.342 4.460 4.120 -0.003 0.000 0.241 113 V C 1.499 177.594 176.094 0.001 0.000 1.083 113 V CA 1.626 63.924 62.300 -0.004 0.000 1.103 113 V CB 0.398 32.219 31.823 -0.004 0.000 0.800 113 V HN 1.569 nan 8.190 nan 0.000 0.476 114 C N -0.799 118.504 119.300 0.005 0.000 3.292 114 C HA 0.541 4.999 4.460 -0.003 0.000 0.338 114 C C -1.633 173.366 174.990 0.014 0.000 1.323 114 C CA -1.211 57.815 59.018 0.013 0.000 1.232 114 C CB 0.986 28.740 27.740 0.022 0.000 1.517 114 C HN 0.455 nan 8.230 nan 0.000 0.470 115 D N 1.842 122.253 120.400 0.018 0.000 2.329 115 D HA 0.428 5.066 4.640 -0.003 0.000 0.246 115 D C 0.058 176.376 176.300 0.030 0.000 1.111 115 D CA -0.043 53.966 54.000 0.013 0.000 0.941 115 D CB 0.973 41.773 40.800 0.000 0.000 1.169 115 D HN 0.726 nan 8.370 nan 0.000 0.441 116 S N -0.059 115.656 115.700 0.024 0.000 2.576 116 S HA 0.045 4.513 4.470 -0.003 0.000 0.276 116 S C -0.128 174.516 174.600 0.074 0.000 1.339 116 S CA -0.664 57.566 58.200 0.050 0.000 1.039 116 S CB 0.114 63.332 63.200 0.031 0.000 0.902 116 S HN 0.455 nan 8.310 nan 0.000 0.516 117 Y N 2.354 122.656 120.300 0.003 0.000 2.610 117 Y HA 0.276 4.824 4.550 -0.003 0.000 0.332 117 Y C 0.408 176.323 175.900 0.025 0.000 1.201 117 Y CA 0.404 58.512 58.100 0.013 0.000 1.465 117 Y CB 0.383 38.854 38.460 0.019 0.000 1.283 117 Y HN 0.573 nan 8.280 nan 0.000 0.563 118 S N 7.637 122.835 115.700 -0.837 0.000 2.668 118 S HA 0.157 4.626 4.470 -0.003 0.000 0.277 118 S C 0.482 174.514 174.600 -0.946 0.000 1.170 118 S CA -0.624 57.160 58.200 -0.693 0.000 0.994 118 S CB -0.017 62.964 63.200 -0.365 0.000 1.051 118 S HN 0.923 nan 8.310 nan 0.000 0.484 119 W N 4.689 125.482 121.300 -0.845 0.000 2.321 119 W HA -0.111 4.547 4.660 -0.003 0.000 0.306 119 W C 1.302 177.680 176.519 -0.236 0.000 1.217 119 W CA 1.768 58.864 57.345 -0.415 0.000 1.257 119 W CB -1.672 27.730 29.460 -0.097 0.000 1.145 119 W HN 0.748 nan 8.180 nan 0.000 0.509 120 A N 1.187 123.162 122.820 -1.408 0.000 1.873 120 A HA -0.236 4.082 4.320 -0.003 0.000 0.215 120 A C 2.151 179.384 177.584 -0.585 0.000 1.186 120 A CA 1.924 53.222 52.037 -1.230 0.000 0.616 120 A CB -1.137 17.123 19.000 -1.234 0.000 0.823 120 A HN 0.444 nan 8.150 nan 0.000 0.442 121 E N -0.235 119.687 120.200 -0.463 0.000 2.153 121 E HA -0.111 4.237 4.350 -0.003 0.000 0.194 121 E C 2.142 178.618 176.600 -0.207 0.000 0.988 121 E CA 0.796 57.028 56.400 -0.281 0.000 0.811 121 E CB -0.176 29.388 29.700 -0.226 0.000 0.746 121 E HN 0.558 nan 8.360 nan 0.000 0.466 122 A N 1.109 123.795 122.820 -0.223 0.000 1.877 122 A HA -0.166 4.152 4.320 -0.003 0.000 0.216 122 A C 2.117 179.666 177.584 -0.060 0.000 1.186 122 A CA 1.130 53.117 52.037 -0.083 0.000 0.620 122 A CB -0.543 18.466 19.000 0.016 0.000 0.822 122 A HN 0.259 nan 8.150 nan 0.000 0.443 123 I N -0.917 119.593 120.570 -0.100 0.000 2.226 123 I HA -0.211 3.957 4.170 -0.003 0.000 0.245 123 I C 2.818 178.887 176.117 -0.079 0.000 1.100 123 I CA 1.442 62.701 61.300 -0.067 0.000 1.374 123 I CB -0.298 37.650 38.000 -0.086 0.000 1.057 123 I HN 0.371 nan 8.210 nan 0.000 0.413 124 S N 0.912 116.537 115.700 -0.126 0.000 2.370 124 S HA -0.156 4.313 4.470 -0.003 0.000 0.226 124 S C 2.039 176.601 174.600 -0.063 0.000 1.033 124 S CA 1.437 59.577 58.200 -0.100 0.000 1.011 124 S CB -0.272 62.852 63.200 -0.127 0.000 0.852 124 S HN 0.291 nan 8.310 nan 0.000 0.457 125 L N 0.790 121.978 121.223 -0.058 0.000 2.056 125 L HA -0.078 4.261 4.340 -0.003 0.000 0.207 125 L C 2.381 179.242 176.870 -0.016 0.000 1.078 125 L CA 1.047 55.869 54.840 -0.030 0.000 0.749 125 L CB -0.527 41.518 42.059 -0.022 0.000 0.901 125 L HN 0.323 nan 8.230 nan 0.000 0.433 126 L N -0.678 120.538 121.223 -0.012 0.000 2.079 126 L HA -0.205 4.133 4.340 -0.003 0.000 0.210 126 L C 2.698 179.567 176.870 -0.002 0.000 1.081 126 L CA 1.225 56.066 54.840 0.000 0.000 0.752 126 L CB -0.501 41.565 42.059 0.011 0.000 0.896 126 L HN 0.192 nan 8.230 nan 0.000 0.433 127 R N -0.003 120.491 120.500 -0.010 0.000 2.280 127 R HA -0.048 4.290 4.340 -0.003 0.000 0.207 127 R C 0.447 176.742 176.300 -0.008 0.000 1.043 127 R CA 0.525 56.620 56.100 -0.009 0.000 1.006 127 R CB -0.194 30.096 30.300 -0.017 0.000 0.885 127 R HN 0.358 nan 8.270 nan 0.000 0.467 128 N N 1.155 119.849 118.700 -0.010 0.000 2.453 128 N HA 0.042 4.780 4.740 -0.003 0.000 0.270 128 N C -0.660 174.850 175.510 0.000 0.000 1.195 128 N CA -0.065 52.981 53.050 -0.006 0.000 0.902 128 N CB 0.252 38.733 38.487 -0.009 0.000 1.186 128 N HN 0.037 nan 8.380 nan 0.000 0.510 129 N N 0.065 118.766 118.700 0.001 0.000 2.693 129 N HA -0.223 4.515 4.740 -0.003 0.000 0.249 129 N C -0.472 175.038 175.510 -0.000 0.000 1.119 129 N CA 0.757 53.809 53.050 0.003 0.000 0.717 129 N CB -0.797 37.694 38.487 0.006 0.000 1.071 129 N HN 0.261 nan 8.380 nan 0.000 0.555 130 R N 0.063 120.561 120.500 -0.002 0.000 2.297 130 R HA 0.476 4.814 4.340 -0.003 0.000 0.308 130 R C -0.078 176.216 176.300 -0.009 0.000 1.029 130 R CA -0.634 55.462 56.100 -0.007 0.000 0.929 130 R CB 1.078 31.379 30.300 0.001 0.000 1.046 130 R HN -0.038 nan 8.270 nan 0.000 0.461 131 V N 4.376 124.275 119.914 -0.025 0.000 2.555 131 V HA 0.176 4.294 4.120 -0.003 0.000 0.286 131 V C -0.141 175.949 176.094 -0.006 0.000 1.044 131 V CA -0.367 61.923 62.300 -0.017 0.000 1.026 131 V CB 1.482 33.284 31.823 -0.034 0.000 0.981 131 V HN 0.394 nan 8.190 nan 0.000 0.480 132 V N 7.319 127.242 119.914 0.014 0.000 2.334 132 V HA 0.426 4.545 4.120 -0.003 0.000 0.281 132 V C -0.022 176.096 176.094 0.040 0.000 1.016 132 V CA -0.354 61.966 62.300 0.034 0.000 0.832 132 V CB 1.306 33.159 31.823 0.050 0.000 0.999 132 V HN 0.646 nan 8.190 nan 0.000 0.439 133 I N 6.176 126.769 120.570 0.039 0.000 2.342 133 I HA 0.374 4.542 4.170 -0.003 0.000 0.291 133 I C -0.312 175.832 176.117 0.046 0.000 1.010 133 I CA -0.154 61.167 61.300 0.035 0.000 1.308 133 I CB 1.038 39.055 38.000 0.028 0.000 1.400 133 I HN 0.347 nan 8.210 nan 0.000 0.488 134 L N 6.275 127.514 121.223 0.028 0.000 2.294 134 L HA 0.481 4.819 4.340 -0.003 0.000 0.283 134 L C -0.165 176.690 176.870 -0.025 0.000 1.015 134 L CA -0.147 54.695 54.840 0.004 0.000 0.831 134 L CB 1.134 43.169 42.059 -0.040 0.000 1.217 134 L HN 0.592 nan 8.230 nan 0.000 0.420 135 S N 1.635 117.325 115.700 -0.017 0.000 2.704 135 S HA 0.721 5.189 4.470 -0.003 0.000 0.305 135 S C 0.706 175.285 174.600 -0.035 0.000 1.107 135 S CA 0.087 58.277 58.200 -0.016 0.000 0.993 135 S CB 1.847 65.049 63.200 0.004 0.000 1.110 135 S HN 0.815 nan 8.310 nan 0.000 0.534 136 A N 0.082 122.887 122.820 -0.024 0.000 2.905 136 A HA 0.041 4.359 4.320 -0.003 0.000 0.260 136 A C 1.411 178.971 177.584 -0.041 0.000 1.398 136 A CA 1.327 53.347 52.037 -0.028 0.000 0.840 136 A CB -2.249 16.732 19.000 -0.031 0.000 1.059 136 A HN 2.499 nan 8.150 nan 0.000 0.647 137 G N -1.078 107.694 108.800 -0.046 0.000 2.652 137 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.318 137 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.318 137 G C 1.582 176.412 174.900 -0.116 0.000 1.295 137 G CA 2.437 47.504 45.100 -0.056 0.000 0.999 137 G HN 2.328 nan 8.290 nan 0.000 0.548 138 T N -1.617 112.871 114.554 -0.110 0.000 3.100 138 T HA 0.432 4.780 4.350 -0.003 0.000 0.253 138 T C 2.412 177.026 174.700 -0.143 0.000 1.118 138 T CA 1.647 63.632 62.100 -0.193 0.000 1.058 138 T CB 0.215 68.879 68.868 -0.339 0.000 0.953 138 T HN 2.760 nan 8.240 nan 0.000 0.515 139 G N 1.250 110.006 108.800 -0.074 0.000 2.241 139 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.244 139 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.244 139 G C -0.026 174.879 174.900 0.007 0.000 0.998 139 G CA -0.094 44.983 45.100 -0.039 0.000 0.621 139 G HN 0.625 nan 8.290 nan 0.000 0.519 140 N N 1.253 119.968 118.700 0.025 0.000 2.404 140 N HA 0.625 5.363 4.740 -0.003 0.000 0.297 140 N C -2.903 172.682 175.510 0.124 0.000 1.163 140 N CA -1.193 51.927 53.050 0.116 0.000 0.864 140 N CB 2.049 40.659 38.487 0.204 0.000 1.247 140 N HN 0.088 nan 8.380 nan 0.000 0.510 141 P HA 0.387 nan 4.420 nan 0.000 0.278 141 P C -0.475 176.576 177.300 -0.416 0.000 1.258 141 P CA -0.219 62.587 63.100 -0.490 0.000 0.811 141 P CB 0.323 31.317 31.700 -1.177 0.000 1.063 142 F N -3.550 116.373 119.950 -0.044 0.000 2.926 142 F HA -0.179 4.347 4.527 -0.003 0.000 0.288 142 F C -0.406 175.119 175.800 -0.459 0.000 0.756 142 F CA 0.333 58.197 58.000 -0.226 0.000 1.292 142 F CB -3.054 35.767 39.000 -0.300 0.000 1.482 142 F HN 0.100 nan 8.300 nan 0.000 0.400 143 F N 0.068 120.077 119.950 0.100 0.000 2.518 143 F HA 0.537 5.062 4.527 -0.003 0.000 0.323 143 F C 0.862 176.690 175.800 0.046 0.000 1.129 143 F CA -0.787 57.254 58.000 0.067 0.000 0.920 143 F CB 1.590 40.610 39.000 0.034 0.000 1.160 143 F HN -0.002 nan 8.300 nan 0.000 0.440 144 T N -1.665 113.013 114.554 0.206 0.000 2.766 144 T HA 0.097 4.445 4.350 -0.003 0.000 0.295 144 T C 1.144 175.916 174.700 0.121 0.000 1.024 144 T CA -0.389 61.792 62.100 0.134 0.000 1.018 144 T CB 0.992 69.923 68.868 0.106 0.000 1.002 144 T HN 0.618 nan 8.240 nan 0.000 0.532 145 T N 0.681 115.286 114.554 0.084 0.000 2.915 145 T HA -0.079 4.269 4.350 -0.003 0.000 0.269 145 T C 1.447 176.179 174.700 0.054 0.000 1.071 145 T CA 1.200 63.335 62.100 0.059 0.000 1.132 145 T CB -0.441 68.457 68.868 0.049 0.000 0.878 145 T HN 0.632 nan 8.240 nan 0.000 0.479 146 D N 1.181 121.623 120.400 0.069 0.000 2.097 146 D HA -0.049 4.589 4.640 -0.003 0.000 0.195 146 D C 2.432 178.775 176.300 0.071 0.000 0.989 146 D CA 0.994 55.037 54.000 0.073 0.000 0.827 146 D CB -0.484 40.371 40.800 0.091 0.000 0.966 146 D HN 0.221 nan 8.370 nan 0.000 0.456 147 S N 0.298 116.059 115.700 0.101 0.000 2.374 147 S HA -0.193 4.275 4.470 -0.003 0.000 0.227 147 S C 2.041 176.651 174.600 0.017 0.000 1.037 147 S CA 1.294 59.556 58.200 0.103 0.000 1.024 147 S CB -0.211 63.130 63.200 0.236 0.000 0.861 147 S HN 0.385 nan 8.310 nan 0.000 0.456 148 A N 1.213 124.037 122.820 0.006 0.000 1.898 148 A HA 0.169 4.487 4.320 -0.003 0.000 0.216 148 A C 2.342 179.886 177.584 -0.065 0.000 1.181 148 A CA 1.630 53.630 52.037 -0.061 0.000 0.620 148 A CB -1.019 17.949 19.000 -0.052 0.000 0.819 148 A HN 0.521 nan 8.150 nan 0.000 0.442 149 A N -0.880 121.926 122.820 -0.024 0.000 1.902 149 A HA -0.167 4.151 4.320 -0.003 0.000 0.217 149 A C 2.318 179.886 177.584 -0.027 0.000 1.181 149 A CA 1.732 53.758 52.037 -0.018 0.000 0.623 149 A CB -1.226 17.782 19.000 0.012 0.000 0.818 149 A HN 0.598 nan 8.150 nan 0.000 0.443 150 C N -1.399 117.887 119.300 -0.023 0.000 2.462 150 C HA -0.012 4.446 4.460 -0.003 0.000 0.278 150 C C 2.525 177.464 174.990 -0.084 0.000 1.253 150 C CA 0.942 59.935 59.018 -0.041 0.000 1.713 150 C CB -1.459 26.264 27.740 -0.028 0.000 2.049 150 C HN 0.701 nan 8.230 nan 0.000 0.477 151 L N 1.551 122.712 121.223 -0.103 0.000 1.971 151 L HA -0.181 4.157 4.340 -0.003 0.000 0.215 151 L C 2.665 179.462 176.870 -0.122 0.000 1.072 151 L CA 2.060 56.811 54.840 -0.148 0.000 0.758 151 L CB -0.668 41.287 42.059 -0.174 0.000 0.889 151 L HN 0.183 nan 8.230 nan 0.000 0.433 152 R N 0.258 120.690 120.500 -0.112 0.000 2.083 152 R HA -0.082 4.256 4.340 -0.003 0.000 0.237 152 R C 2.285 178.585 176.300 -0.001 0.000 1.137 152 R CA 1.306 57.368 56.100 -0.064 0.000 0.951 152 R CB -1.907 28.331 30.300 -0.103 0.000 0.851 152 R HN 0.611 nan 8.270 nan 0.000 0.434 153 G N 1.246 110.030 108.800 -0.026 0.000 2.476 153 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.218 153 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.218 153 G C 1.647 176.536 174.900 -0.018 0.000 1.164 153 G CA 0.939 46.030 45.100 -0.015 0.000 0.768 153 G HN 0.294 nan 8.290 nan 0.000 0.560 154 I N 0.399 120.929 120.570 -0.066 0.000 2.252 154 I HA -0.118 4.050 4.170 -0.003 0.000 0.245 154 I C 2.770 178.849 176.117 -0.064 0.000 1.102 154 I CA 1.190 62.428 61.300 -0.104 0.000 1.385 154 I CB -0.278 37.562 38.000 -0.267 0.000 1.064 154 I HN 0.251 nan 8.210 nan 0.000 0.414 155 E N 1.158 121.341 120.200 -0.030 0.000 2.051 155 E HA -0.204 4.144 4.350 -0.003 0.000 0.192 155 E C 2.113 178.843 176.600 0.217 0.000 0.991 155 E CA 1.640 58.073 56.400 0.056 0.000 0.799 155 E CB -0.205 29.598 29.700 0.172 0.000 0.748 155 E HN 0.634 nan 8.360 nan 0.000 0.449 156 I N -1.116 119.574 120.570 0.201 0.000 3.444 156 I HA 0.067 4.235 4.170 -0.003 0.000 0.287 156 I C -0.438 175.759 176.117 0.133 0.000 1.302 156 I CA 0.313 61.731 61.300 0.196 0.000 1.368 156 I CB -0.321 37.772 38.000 0.155 0.000 1.048 156 I HN -0.025 nan 8.210 nan 0.000 0.487 157 E N 0.996 121.258 120.200 0.102 0.000 2.320 157 E HA -0.183 4.165 4.350 -0.003 0.000 0.234 157 E C 0.382 177.014 176.600 0.053 0.000 1.183 157 E CA 0.182 56.625 56.400 0.073 0.000 0.713 157 E CB -1.342 28.417 29.700 0.097 0.000 1.226 157 E HN 0.765 nan 8.360 nan 0.000 0.382 158 A N 0.294 123.134 122.820 0.033 0.000 2.386 158 A HA 0.272 4.590 4.320 -0.003 0.000 0.248 158 A C 0.875 178.459 177.584 -0.000 0.000 1.082 158 A CA 0.378 52.420 52.037 0.009 0.000 0.789 158 A CB 0.298 19.289 19.000 -0.014 0.000 1.025 158 A HN 0.422 nan 8.150 nan 0.000 0.490 159 N N -0.872 117.820 118.700 -0.014 0.000 2.376 159 N HA 0.192 4.931 4.740 -0.003 0.000 0.177 159 N C -0.147 175.302 175.510 -0.100 0.000 1.024 159 N CA 0.878 53.933 53.050 0.009 0.000 0.893 159 N CB 0.436 39.002 38.487 0.132 0.000 0.980 159 N HN 0.399 nan 8.380 nan 0.000 0.439 160 V N 0.161 119.933 119.914 -0.236 0.000 3.147 160 V HA 0.300 4.418 4.120 -0.003 0.000 0.299 160 V C -1.675 174.300 176.094 -0.198 0.000 1.302 160 V CA -0.831 61.290 62.300 -0.297 0.000 1.015 160 V CB 2.167 33.543 31.823 -0.746 0.000 1.086 160 V HN -0.320 nan 8.190 nan 0.000 0.437 161 V N 6.570 126.422 119.914 -0.104 0.000 2.370 161 V HA 0.468 4.586 4.120 -0.003 0.000 0.279 161 V C -0.048 176.042 176.094 -0.007 0.000 1.029 161 V CA -0.437 61.838 62.300 -0.042 0.000 0.870 161 V CB 1.366 33.190 31.823 0.002 0.000 0.984 161 V HN 0.643 nan 8.190 nan 0.000 0.451 162 L N 5.333 126.571 121.223 0.025 0.000 2.288 162 L HA 0.429 4.767 4.340 -0.003 0.000 0.283 162 L C 0.585 177.607 176.870 0.253 0.000 1.072 162 L CA -0.262 54.667 54.840 0.149 0.000 0.862 162 L CB 0.521 42.647 42.059 0.113 0.000 1.245 162 L HN 0.591 nan 8.230 nan 0.000 0.432 163 K N 3.376 123.900 120.400 0.208 0.000 2.228 163 K HA 0.328 4.646 4.320 -0.003 0.000 0.284 163 K C 0.154 176.748 176.600 -0.009 0.000 1.088 163 K CA -0.330 56.025 56.287 0.113 0.000 0.941 163 K CB 0.504 33.056 32.500 0.087 0.000 1.158 163 K HN 0.640 nan 8.250 nan 0.000 0.438 164 A N 3.874 126.619 122.820 -0.124 0.000 2.396 164 A HA 0.213 4.531 4.320 -0.003 0.000 0.279 164 A C 0.259 177.623 177.584 -0.367 0.000 1.165 164 A CA -0.216 51.458 52.037 -0.606 0.000 0.824 164 A CB 0.145 18.929 19.000 -0.360 0.000 1.100 164 A HN 0.823 nan 8.150 nan 0.000 0.516 165 T N -0.236 114.072 114.554 -0.409 0.000 2.773 165 T HA 0.502 4.850 4.350 -0.003 0.000 0.278 165 T C 0.615 175.219 174.700 -0.159 0.000 1.011 165 T CA -0.637 61.348 62.100 -0.191 0.000 1.014 165 T CB 1.233 70.042 68.868 -0.098 0.000 1.293 165 T HN 0.412 nan 8.240 nan 0.000 0.554 166 K N -0.377 119.980 120.400 -0.072 0.000 2.361 166 K HA 0.329 4.647 4.320 -0.003 0.000 0.196 166 K C 0.302 176.900 176.600 -0.003 0.000 1.039 166 K CA 0.114 56.378 56.287 -0.039 0.000 1.001 166 K CB 0.194 32.681 32.500 -0.021 0.000 0.795 166 K HN 0.322 nan 8.250 nan 0.000 0.495 167 V N 1.310 121.238 119.914 0.024 0.000 2.837 167 V HA 0.043 4.161 4.120 -0.003 0.000 0.310 167 V C 0.165 176.344 176.094 0.141 0.000 1.059 167 V CA -0.597 61.771 62.300 0.113 0.000 1.004 167 V CB 1.644 33.569 31.823 0.170 0.000 1.045 167 V HN 0.040 nan 8.190 nan 0.000 0.465 168 D N 1.775 122.338 120.400 0.272 0.000 3.060 168 D HA 0.445 5.083 4.640 -0.003 0.000 0.245 168 D C 0.463 176.815 176.300 0.087 0.000 1.274 168 D CA 1.224 55.349 54.000 0.208 0.000 0.864 168 D CB -0.288 40.660 40.800 0.246 0.000 1.073 168 D HN 0.894 nan 8.370 nan 0.000 0.473 169 G N -0.908 107.921 108.800 0.048 0.000 2.352 169 G HA2 -0.129 3.829 3.960 -0.003 0.000 0.324 169 G HA3 -0.129 3.829 3.960 -0.003 0.000 0.324 169 G C -1.067 173.762 174.900 -0.118 0.000 1.249 169 G CA -0.410 44.644 45.100 -0.076 0.000 1.053 169 G HN 0.144 nan 8.290 nan 0.000 0.492 170 V N 0.715 120.534 119.914 -0.158 0.000 2.407 170 V HA 0.671 4.789 4.120 -0.003 0.000 0.278 170 V C -0.230 175.815 176.094 -0.082 0.000 1.037 170 V CA -0.238 62.036 62.300 -0.044 0.000 0.900 170 V CB 0.874 32.686 31.823 -0.018 0.000 0.983 170 V HN 0.563 nan 8.190 nan 0.000 0.459 171 F N 2.117 122.178 119.950 0.184 0.000 2.450 171 F HA 0.347 4.872 4.527 -0.003 0.000 0.332 171 F C 1.836 177.771 175.800 0.226 0.000 1.093 171 F CA -0.268 57.834 58.000 0.171 0.000 1.003 171 F CB 2.098 41.143 39.000 0.075 0.000 1.151 171 F HN 0.679 nan 8.300 nan 0.000 0.474 172 T N -0.138 114.617 114.554 0.335 0.000 2.721 172 T HA -0.029 4.319 4.350 -0.003 0.000 0.268 172 T C 0.690 175.513 174.700 0.206 0.000 1.038 172 T CA 1.172 63.428 62.100 0.260 0.000 1.145 172 T CB -0.244 68.637 68.868 0.021 0.000 0.858 172 T HN 0.605 nan 8.240 nan 0.000 0.459 173 A N 0.688 123.618 122.820 0.182 0.000 2.486 173 A HA 0.583 4.901 4.320 -0.003 0.000 0.289 173 A C -0.877 176.760 177.584 0.088 0.000 1.176 173 A CA -0.636 51.465 52.037 0.107 0.000 0.757 173 A CB 1.031 20.061 19.000 0.050 0.000 1.337 173 A HN 0.258 nan 8.150 nan 0.000 0.423 174 D N 1.157 121.579 120.400 0.038 0.000 2.451 174 D HA 0.125 4.763 4.640 -0.003 0.000 0.254 174 D C -1.075 175.178 176.300 -0.077 0.000 1.204 174 D CA -0.965 53.036 54.000 0.002 0.000 0.896 174 D CB 0.773 41.569 40.800 -0.005 0.000 1.136 174 D HN 0.143 nan 8.370 nan 0.000 0.499 175 P HA -0.135 nan 4.420 nan 0.000 0.208 175 P C 0.305 177.489 177.300 -0.193 0.000 1.195 175 P CA 0.830 63.729 63.100 -0.333 0.000 0.927 175 P CB -0.230 31.207 31.700 -0.439 0.000 0.778 179 P HA -0.038 nan 4.420 nan 0.000 0.226 179 P C 0.628 177.899 177.300 -0.049 0.000 1.146 179 P CA 1.076 64.142 63.100 -0.057 0.000 0.773 179 P CB 0.027 31.703 31.700 -0.040 0.000 0.772 180 T N -2.682 111.851 114.554 -0.036 0.000 3.465 180 T HA 0.685 5.033 4.350 -0.003 0.000 0.323 180 T C 0.047 174.739 174.700 -0.013 0.000 1.774 180 T CA -0.752 61.335 62.100 -0.021 0.000 1.348 180 T CB -0.401 68.460 68.868 -0.011 0.000 1.147 180 T HN -0.018 nan 8.240 nan 0.000 0.778 181 A N 1.991 124.795 122.820 -0.026 0.000 2.413 181 A HA 0.902 5.220 4.320 -0.003 0.000 0.307 181 A C -0.088 177.554 177.584 0.097 0.000 1.087 181 A CA -0.867 51.179 52.037 0.016 0.000 0.750 181 A CB 1.787 20.739 19.000 -0.081 0.000 1.296 181 A HN 0.577 nan 8.150 nan 0.000 0.423 182 T N 1.307 115.999 114.554 0.229 0.000 2.883 182 T HA 0.503 4.851 4.350 -0.003 0.000 0.301 182 T C -0.553 174.296 174.700 0.249 0.000 1.158 182 T CA -0.463 61.791 62.100 0.257 0.000 1.007 182 T CB 1.500 70.387 68.868 0.032 0.000 1.186 182 T HN 0.711 nan 8.240 nan 0.000 0.499 183 M N 2.763 122.380 119.600 0.028 0.000 2.108 183 M HA 0.419 4.897 4.480 -0.003 0.000 0.354 183 M C -1.123 175.012 176.300 -0.275 0.000 1.229 183 M CA -0.588 54.429 55.300 -0.471 0.000 1.081 183 M CB 0.310 32.575 32.600 -0.559 0.000 1.606 183 M HN 0.663 nan 8.290 nan 0.000 0.467 184 Y N 2.523 122.688 120.300 -0.226 0.000 2.459 184 Y HA -0.088 4.460 4.550 -0.003 0.000 0.349 184 Y C 1.271 177.100 175.900 -0.118 0.000 1.266 184 Y CA 0.703 58.730 58.100 -0.122 0.000 1.483 184 Y CB 0.503 38.907 38.460 -0.094 0.000 1.362 184 Y HN 0.696 nan 8.280 nan 0.000 0.628 185 E N -0.477 119.789 120.200 0.110 0.000 2.391 185 E HA 0.073 4.421 4.350 -0.003 0.000 0.206 185 E C -0.530 176.099 176.600 0.048 0.000 0.851 185 E CA 0.071 56.497 56.400 0.044 0.000 1.059 185 E CB 0.747 30.461 29.700 0.022 0.000 1.065 185 E HN 0.647 nan 8.360 nan 0.000 0.512 186 Q N 0.253 120.095 119.800 0.069 0.000 2.426 186 Q HA 0.471 4.809 4.340 -0.003 0.000 0.278 186 Q C -1.958 174.046 176.000 0.008 0.000 1.007 186 Q CA -0.537 55.280 55.803 0.024 0.000 0.850 186 Q CB 1.445 30.189 28.738 0.010 0.000 1.427 186 Q HN 0.057 nan 8.270 nan 0.000 0.391 187 L N 0.746 121.932 121.223 -0.062 0.000 2.301 187 L HA 0.753 5.091 4.340 -0.003 0.000 0.249 187 L C -0.571 176.211 176.870 -0.147 0.000 1.069 187 L CA -0.849 53.925 54.840 -0.110 0.000 0.865 187 L CB 2.695 44.643 42.059 -0.185 0.000 1.467 187 L HN 0.910 nan 8.230 nan 0.000 0.419 188 T N -4.181 110.291 114.554 -0.137 0.000 2.924 188 T HA 0.421 4.769 4.350 -0.003 0.000 0.291 188 T C 0.717 175.355 174.700 -0.104 0.000 1.045 188 T CA -0.520 61.456 62.100 -0.206 0.000 1.015 188 T CB 0.942 69.755 68.868 -0.091 0.000 1.103 188 T HN 0.419 nan 8.240 nan 0.000 0.496 189 Y N 0.973 121.333 120.300 0.099 0.000 2.114 189 Y HA -0.164 4.384 4.550 -0.003 0.000 0.282 189 Y C 3.231 179.281 175.900 0.249 0.000 1.165 189 Y CA 1.700 59.928 58.100 0.213 0.000 1.148 189 Y CB -0.755 37.684 38.460 -0.034 0.000 0.972 189 Y HN 0.622 nan 8.280 nan 0.000 0.504 190 S N -0.279 115.575 115.700 0.257 0.000 2.368 190 S HA -0.248 4.220 4.470 -0.003 0.000 0.225 190 S C 1.870 176.525 174.600 0.093 0.000 1.030 190 S CA 1.506 59.800 58.200 0.157 0.000 0.999 190 S CB -0.343 62.919 63.200 0.103 0.000 0.844 190 S HN 0.489 nan 8.310 nan 0.000 0.459 191 E N 0.494 120.725 120.200 0.052 0.000 2.153 191 E HA -0.111 4.237 4.350 -0.003 0.000 0.194 191 E C 1.777 178.348 176.600 -0.047 0.000 0.988 191 E CA 0.886 57.282 56.400 -0.007 0.000 0.811 191 E CB 0.049 29.725 29.700 -0.040 0.000 0.746 191 E HN 0.294 nan 8.360 nan 0.000 0.466 192 V N 0.743 120.647 119.914 -0.018 0.000 2.407 192 V HA -0.196 3.922 4.120 -0.003 0.000 0.245 192 V C 2.239 178.245 176.094 -0.147 0.000 1.041 192 V CA 1.124 63.354 62.300 -0.116 0.000 1.040 192 V CB -0.307 31.454 31.823 -0.104 0.000 0.671 192 V HN 0.315 nan 8.190 nan 0.000 0.455 193 L N -0.145 121.043 121.223 -0.059 0.000 2.056 193 L HA -0.166 4.172 4.340 -0.003 0.000 0.207 193 L C 2.566 179.415 176.870 -0.033 0.000 1.078 193 L CA 1.874 56.681 54.840 -0.055 0.000 0.749 193 L CB -0.579 41.507 42.059 0.046 0.000 0.901 193 L HN 0.396 nan 8.230 nan 0.000 0.433 194 E N 0.975 121.171 120.200 -0.007 0.000 2.038 194 E HA -0.228 4.120 4.350 -0.003 0.000 0.195 194 E C 1.742 178.333 176.600 -0.014 0.000 1.000 194 E CA 1.326 57.724 56.400 -0.002 0.000 0.803 194 E CB 0.140 29.846 29.700 0.010 0.000 0.750 194 E HN 0.348 nan 8.360 nan 0.000 0.448 195 K N 0.584 120.966 120.400 -0.031 0.000 2.551 195 K HA -0.011 4.307 4.320 -0.003 0.000 0.192 195 K C -0.501 176.077 176.600 -0.036 0.000 1.027 195 K CA 0.276 56.548 56.287 -0.024 0.000 1.059 195 K CB 0.081 32.560 32.500 -0.033 0.000 0.831 195 K HN 0.194 nan 8.250 nan 0.000 0.508 196 E N 1.091 121.258 120.200 -0.055 0.000 2.183 196 E HA -0.222 4.126 4.350 -0.003 0.000 0.196 196 E C -0.897 175.658 176.600 -0.075 0.000 1.364 196 E CA 0.195 56.555 56.400 -0.066 0.000 0.700 196 E CB -1.342 28.336 29.700 -0.036 0.000 1.106 196 E HN 0.341 nan 8.360 nan 0.000 0.347 197 L N 0.636 121.785 121.223 -0.123 0.000 2.343 197 L HA 0.305 4.643 4.340 -0.003 0.000 0.275 197 L C 0.815 177.601 176.870 -0.141 0.000 1.056 197 L CA -0.521 54.251 54.840 -0.114 0.000 0.804 197 L CB 1.157 43.121 42.059 -0.159 0.000 1.203 197 L HN 0.043 nan 8.230 nan 0.000 0.440 198 K N 2.190 122.544 120.400 -0.078 0.000 2.184 198 K HA 0.223 4.541 4.320 -0.003 0.000 0.259 198 K C 0.136 176.703 176.600 -0.056 0.000 1.119 198 K CA -0.216 56.029 56.287 -0.070 0.000 0.991 198 K CB 0.645 33.130 32.500 -0.024 0.000 1.522 198 K HN 0.500 nan 8.250 nan 0.000 0.405 199 V N 4.434 124.285 119.914 -0.105 0.000 2.436 199 V HA 0.088 4.206 4.120 -0.003 0.000 0.240 199 V C 0.718 176.836 176.094 0.039 0.000 1.040 199 V CA 0.965 63.253 62.300 -0.020 0.000 1.052 199 V CB -0.209 31.620 31.823 0.010 0.000 0.707 199 V HN 0.855 nan 8.190 nan 0.000 0.469 200 M N -1.699 117.918 119.600 0.028 0.000 2.833 200 M HA 0.479 4.957 4.480 -0.003 0.000 0.270 200 M C -1.475 174.863 176.300 0.063 0.000 1.209 200 M CA -0.930 54.418 55.300 0.079 0.000 0.826 200 M CB 1.305 33.998 32.600 0.156 0.000 1.657 200 M HN 0.034 nan 8.290 nan 0.000 0.492 201 D N 1.382 121.827 120.400 0.075 0.000 2.703 201 D HA -0.087 4.551 4.640 -0.003 0.000 0.225 201 D C 0.491 176.854 176.300 0.105 0.000 1.119 201 D CA 0.227 54.269 54.000 0.070 0.000 0.845 201 D CB 0.929 41.778 40.800 0.081 0.000 1.182 201 D HN 0.747 nan 8.370 nan 0.000 0.493 202 L N 4.586 125.850 121.223 0.068 0.000 2.046 202 L HA -0.071 4.267 4.340 -0.003 0.000 0.208 202 L C 2.200 179.163 176.870 0.153 0.000 1.077 202 L CA 2.532 57.430 54.840 0.096 0.000 0.747 202 L CB -0.996 41.087 42.059 0.041 0.000 0.896 202 L HN 0.601 nan 8.230 nan 0.000 0.432 203 A N -0.436 122.455 122.820 0.118 0.000 1.902 203 A HA -0.082 4.237 4.320 -0.003 0.000 0.217 203 A C 2.461 180.141 177.584 0.159 0.000 1.181 203 A CA 1.812 53.929 52.037 0.132 0.000 0.623 203 A CB -1.187 17.888 19.000 0.124 0.000 0.818 203 A HN 0.593 nan 8.150 nan 0.000 0.443 204 A N -1.298 121.624 122.820 0.169 0.000 1.902 204 A HA -0.038 4.280 4.320 -0.003 0.000 0.217 204 A C 2.053 179.726 177.584 0.148 0.000 1.181 204 A CA 1.575 53.703 52.037 0.151 0.000 0.623 204 A CB -0.734 18.355 19.000 0.149 0.000 0.818 204 A HN 0.602 nan 8.150 nan 0.000 0.443 205 F N 1.518 121.496 119.950 0.046 0.000 2.095 205 F HA -0.176 4.349 4.527 -0.003 0.000 0.298 205 F C 2.559 178.359 175.800 -0.001 0.000 1.104 205 F CA 2.309 60.335 58.000 0.044 0.000 1.232 205 F CB -0.637 38.397 39.000 0.057 0.000 0.987 205 F HN 0.230 nan 8.300 nan 0.000 0.475 206 T N 1.129 115.762 114.554 0.133 0.000 2.720 206 T HA -0.238 4.110 4.350 -0.003 0.000 0.268 206 T C 1.864 176.518 174.700 -0.077 0.000 1.037 206 T CA 1.530 63.639 62.100 0.014 0.000 1.144 206 T CB -0.652 68.260 68.868 0.074 0.000 0.864 206 T HN 0.183 nan 8.240 nan 0.000 0.444 207 L N 1.280 122.493 121.223 -0.015 0.000 2.017 207 L HA 0.042 4.380 4.340 -0.003 0.000 0.208 207 L C 2.640 179.491 176.870 -0.032 0.000 1.073 207 L CA 1.872 56.723 54.840 0.019 0.000 0.745 207 L CB -1.112 40.953 42.059 0.011 0.000 0.894 207 L HN 0.250 nan 8.230 nan 0.000 0.432 208 A N -0.596 122.120 122.820 -0.173 0.000 1.898 208 A HA -0.214 4.104 4.320 -0.003 0.000 0.216 208 A C 2.525 179.768 177.584 -0.568 0.000 1.181 208 A CA 1.606 53.486 52.037 -0.261 0.000 0.620 208 A CB -0.641 18.216 19.000 -0.237 0.000 0.819 208 A HN 0.480 nan 8.150 nan 0.000 0.442 209 R N -0.030 119.918 120.500 -0.921 0.000 2.080 209 R HA -0.195 4.143 4.340 -0.003 0.000 0.236 209 R C 1.101 176.991 176.300 -0.684 0.000 1.137 209 R CA 2.136 57.412 56.100 -1.373 0.000 0.943 209 R CB -0.622 29.129 30.300 -0.915 0.000 0.846 209 R HN 0.377 nan 8.270 nan 0.000 0.431 210 D N -0.433 119.730 120.400 -0.395 0.000 2.309 210 D HA -0.105 4.533 4.640 -0.003 0.000 0.212 210 D C 0.590 176.596 176.300 -0.489 0.000 0.968 210 D CA 1.190 54.978 54.000 -0.354 0.000 0.882 210 D CB -0.072 40.551 40.800 -0.294 0.000 0.918 210 D HN 0.527 nan 8.370 nan 0.000 0.503 211 H N -0.681 118.256 119.070 -0.221 0.000 2.674 211 H HA 0.273 4.827 4.556 -0.003 0.000 0.274 211 H C -0.158 175.095 175.328 -0.125 0.000 1.121 211 H CA -0.342 55.619 56.048 -0.145 0.000 1.132 211 H CB 0.412 30.102 29.762 -0.120 0.000 1.606 211 H HN -0.147 nan 8.280 nan 0.000 0.558 212 K N 0.535 120.865 120.400 -0.116 0.000 3.071 212 K HA -0.199 4.119 4.320 -0.003 0.000 0.262 212 K C -0.734 175.915 176.600 0.080 0.000 0.977 212 K CA 0.107 56.396 56.287 0.003 0.000 0.721 212 K CB -1.156 31.370 32.500 0.045 0.000 1.293 212 K HN 0.171 nan 8.250 nan 0.000 0.475 213 L N 1.003 122.248 121.223 0.037 0.000 2.268 213 L HA 0.309 4.647 4.340 -0.003 0.000 0.289 213 L C -2.322 174.632 176.870 0.140 0.000 1.064 213 L CA -1.910 52.966 54.840 0.060 0.000 0.824 213 L CB 0.629 42.688 42.059 -0.000 0.000 1.202 213 L HN -0.144 nan 8.230 nan 0.000 0.433 214 P HA 0.162 nan 4.420 nan 0.000 0.265 214 P C -0.905 176.429 177.300 0.056 0.000 1.193 214 P CA 0.490 63.649 63.100 0.098 0.000 0.765 214 P CB 0.430 32.172 31.700 0.070 0.000 0.823 215 I N 3.706 124.317 120.570 0.069 0.000 2.406 215 I HA 0.382 4.550 4.170 -0.003 0.000 0.290 215 I C 0.594 176.754 176.117 0.071 0.000 0.999 215 I CA -0.636 60.708 61.300 0.073 0.000 1.124 215 I CB 1.870 39.946 38.000 0.127 0.000 1.289 215 I HN 0.093 nan 8.210 nan 0.000 0.441 216 R N 5.107 125.652 120.500 0.075 0.000 2.288 216 R HA 0.531 4.870 4.340 -0.003 0.000 0.326 216 R C -1.090 175.333 176.300 0.204 0.000 0.959 216 R CA -0.617 55.551 56.100 0.114 0.000 0.834 216 R CB 1.758 32.107 30.300 0.082 0.000 1.157 216 R HN 0.372 nan 8.270 nan 0.000 0.470 217 V N 5.946 125.966 119.914 0.176 0.000 2.461 217 V HA 0.420 4.538 4.120 -0.003 0.000 0.275 217 V C -0.055 176.191 176.094 0.253 0.000 1.047 217 V CA -0.221 62.185 62.300 0.177 0.000 0.955 217 V CB 0.165 32.044 31.823 0.093 0.000 0.988 217 V HN 0.644 nan 8.190 nan 0.000 0.471 218 F N 2.347 122.319 119.950 0.036 0.000 2.869 218 F HA 0.650 5.175 4.527 -0.003 0.000 0.325 218 F C -0.725 175.104 175.800 0.049 0.000 1.184 218 F CA -1.235 56.788 58.000 0.038 0.000 0.951 218 F CB 1.949 40.971 39.000 0.038 0.000 1.421 218 F HN 0.280 nan 8.300 nan 0.000 0.501 219 N N 1.929 120.617 118.700 -0.020 0.000 2.511 219 N HA 0.268 5.006 4.740 -0.003 0.000 0.249 219 N C 0.304 175.751 175.510 -0.105 0.000 0.971 219 N CA -0.532 52.443 53.050 -0.124 0.000 0.938 219 N CB 1.586 40.104 38.487 0.053 0.000 1.131 219 N HN 0.920 nan 8.380 nan 0.000 0.505 220 M N 1.567 120.974 119.600 -0.321 0.000 2.374 220 M HA 0.033 4.511 4.480 -0.003 0.000 0.264 220 M C 0.561 176.877 176.300 0.027 0.000 1.067 220 M CA 1.087 56.330 55.300 -0.095 0.000 1.103 220 M CB -0.094 32.413 32.600 -0.154 0.000 1.402 220 M HN 0.140 nan 8.290 nan 0.000 0.444 221 N N 1.523 120.225 118.700 0.003 0.000 2.376 221 N HA 0.016 4.755 4.740 -0.003 0.000 0.177 221 N C 0.345 175.886 175.510 0.051 0.000 1.024 221 N CA 0.612 53.676 53.050 0.024 0.000 0.893 221 N CB -0.019 38.473 38.487 0.008 0.000 0.980 221 N HN 0.464 nan 8.380 nan 0.000 0.439 222 K N 2.755 123.199 120.400 0.074 0.000 2.351 222 K HA 0.119 4.437 4.320 -0.003 0.000 0.287 222 K C -2.470 174.189 176.600 0.097 0.000 1.068 222 K CA -1.475 54.865 56.287 0.088 0.000 0.998 222 K CB 0.508 33.076 32.500 0.113 0.000 0.968 222 K HN -0.108 nan 8.250 nan 0.000 0.464 223 P HA -0.048 nan 4.420 nan 0.000 0.264 223 P C 0.397 177.737 177.300 0.066 0.000 1.183 223 P CA 0.770 63.908 63.100 0.064 0.000 0.763 223 P CB 0.675 32.402 31.700 0.045 0.000 0.807 224 G N 2.685 111.524 108.800 0.065 0.000 2.196 224 G HA2 -0.371 3.587 3.960 -0.003 0.000 0.268 224 G HA3 -0.371 3.587 3.960 -0.003 0.000 0.268 224 G C 1.213 176.143 174.900 0.051 0.000 0.975 224 G CA 0.594 45.724 45.100 0.049 0.000 0.648 224 G HN 0.687 nan 8.290 nan 0.000 0.538 225 A N -0.472 122.406 122.820 0.096 0.000 1.933 225 A HA 0.209 4.527 4.320 -0.003 0.000 0.218 225 A C 2.371 179.942 177.584 -0.021 0.000 1.175 225 A CA 2.198 54.301 52.037 0.110 0.000 0.628 225 A CB -0.259 18.901 19.000 0.266 0.000 0.814 225 A HN 1.293 nan 8.150 nan 0.000 0.444 226 L N 0.165 121.384 121.223 -0.005 0.000 1.994 226 L HA -0.157 4.181 4.340 -0.003 0.000 0.208 226 L C 2.517 179.296 176.870 -0.152 0.000 1.071 226 L CA 2.566 57.278 54.840 -0.213 0.000 0.745 226 L CB -0.635 41.425 42.059 0.002 0.000 0.892 226 L HN 0.511 nan 8.230 nan 0.000 0.431 227 R N -0.637 119.833 120.500 -0.051 0.000 2.117 227 R HA -0.195 4.143 4.340 -0.003 0.000 0.243 227 R C 2.348 178.622 176.300 -0.044 0.000 1.143 227 R CA 1.772 57.852 56.100 -0.032 0.000 0.968 227 R CB -0.231 30.065 30.300 -0.006 0.000 0.863 227 R HN 0.404 nan 8.270 nan 0.000 0.444 228 R N -0.045 120.426 120.500 -0.048 0.000 2.062 228 R HA -0.042 4.296 4.340 -0.003 0.000 0.229 228 R C 2.389 178.652 176.300 -0.061 0.000 1.128 228 R CA 1.380 57.455 56.100 -0.041 0.000 0.960 228 R CB -0.457 29.832 30.300 -0.018 0.000 0.855 228 R HN 0.108 nan 8.270 nan 0.000 0.432 229 V N 1.047 120.888 119.914 -0.120 0.000 2.324 229 V HA -0.241 3.877 4.120 -0.003 0.000 0.250 229 V C 2.412 178.505 176.094 -0.003 0.000 1.060 229 V CA 1.703 63.930 62.300 -0.121 0.000 1.042 229 V CB -0.383 31.220 31.823 -0.367 0.000 0.650 229 V HN 0.132 nan 8.190 nan 0.000 0.450 230 V N -0.764 119.143 119.914 -0.012 0.000 2.379 230 V HA -0.222 3.896 4.120 -0.003 0.000 0.245 230 V C 2.382 178.462 176.094 -0.024 0.000 1.044 230 V CA 1.647 63.992 62.300 0.075 0.000 1.036 230 V CB -0.458 31.392 31.823 0.044 0.000 0.664 230 V HN 0.435 nan 8.190 nan 0.000 0.453 231 M N -0.463 119.111 119.600 -0.044 0.000 2.530 231 M HA -0.003 4.475 4.480 -0.003 0.000 0.261 231 M C 1.917 178.158 176.300 -0.100 0.000 1.067 231 M CA 1.477 56.740 55.300 -0.063 0.000 1.071 231 M CB -1.349 31.226 32.600 -0.042 0.000 1.405 231 M HN 0.606 nan 8.290 nan 0.000 0.478 232 G N -0.064 108.666 108.800 -0.116 0.000 2.234 232 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.235 232 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.235 232 G C 0.127 174.984 174.900 -0.072 0.000 0.997 232 G CA 0.149 45.164 45.100 -0.142 0.000 0.623 232 G HN 0.471 nan 8.290 nan 0.000 0.514 233 E N 0.897 121.067 120.200 -0.050 0.000 2.461 233 E HA 0.230 4.578 4.350 -0.003 0.000 0.263 233 E C 0.248 176.838 176.600 -0.016 0.000 1.143 233 E CA 0.291 56.674 56.400 -0.029 0.000 0.994 233 E CB 0.345 30.032 29.700 -0.021 0.000 0.973 233 E HN 0.289 nan 8.360 nan 0.000 0.457 234 K N 2.642 123.039 120.400 -0.006 0.000 2.262 234 K HA 0.114 4.432 4.320 -0.003 0.000 0.288 234 K C -0.345 176.265 176.600 0.016 0.000 1.090 234 K CA 0.153 56.443 56.287 0.005 0.000 0.918 234 K CB 0.404 32.906 32.500 0.004 0.000 1.139 234 K HN 0.287 nan 8.250 nan 0.000 0.462 235 E N 1.472 121.686 120.200 0.024 0.000 2.292 235 E HA 0.292 4.640 4.350 -0.003 0.000 0.272 235 E C 0.248 176.892 176.600 0.073 0.000 0.881 235 E CA -0.230 56.200 56.400 0.049 0.000 0.754 235 E CB 2.083 31.807 29.700 0.040 0.000 1.201 235 E HN 0.728 nan 8.360 nan 0.000 0.425 236 G N 2.620 111.471 108.800 0.085 0.000 2.606 236 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.285 236 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.285 236 G C -0.182 174.740 174.900 0.036 0.000 1.311 236 G CA 0.164 45.309 45.100 0.075 0.000 0.922 236 G HN 0.480 nan 8.290 nan 0.000 0.559 237 T N 0.292 114.867 114.554 0.034 0.000 2.907 237 T HA 0.548 4.896 4.350 -0.003 0.000 0.284 237 T C 0.108 174.838 174.700 0.049 0.000 1.004 237 T CA 0.016 62.133 62.100 0.027 0.000 1.063 237 T CB 1.773 70.645 68.868 0.007 0.000 0.992 237 T HN 0.936 nan 8.240 nan 0.000 0.483 238 L N 2.901 124.145 121.223 0.034 0.000 2.334 238 L HA 0.744 5.082 4.340 -0.003 0.000 0.273 238 L C -1.391 175.470 176.870 -0.014 0.000 1.013 238 L CA -0.626 54.232 54.840 0.031 0.000 0.816 238 L CB 1.050 43.133 42.059 0.040 0.000 1.278 238 L HN 0.642 nan 8.230 nan 0.000 0.431 239 I N 4.050 124.596 120.570 -0.040 0.000 2.497 239 I HA 0.510 4.678 4.170 -0.003 0.000 0.284 239 I C -0.721 175.200 176.117 -0.328 0.000 1.060 239 I CA -0.208 60.998 61.300 -0.158 0.000 1.071 239 I CB 1.724 39.690 38.000 -0.057 0.000 1.216 239 I HN 0.744 nan 8.210 nan 0.000 0.442 240 T N 1.442 115.731 114.554 -0.442 0.000 2.696 240 T HA 0.807 5.155 4.350 -0.003 0.000 0.291 240 T C -0.729 173.714 174.700 -0.428 0.000 1.095 240 T CA -0.880 60.985 62.100 -0.391 0.000 1.026 240 T CB 3.109 71.917 68.868 -0.101 0.000 1.390 240 T HN 0.670 nan 8.240 nan 0.000 0.513 241 E N 0.000 120.145 120.200 -0.092 0.000 2.725 241 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 241 E CA 0.000 56.416 56.400 0.027 0.000 0.976 241 E CB 0.000 29.723 29.700 0.038 0.000 0.812 241 E HN 0.000 nan 8.360 nan 0.000 0.440