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 1m71_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKVEESGGG LVQPGGSMKL ScVASGFTFS NYWMEWVRQS PEKGLEWVAE DATA SEQUENCE ISNNYATHYA ESVKGRFTIS RDDSKSSVYL QLRAEDTGIY YcTMGGAVGA DATA SEQUENCE DYWGQGTSVT VSSATTTAPS VYPLVPGCSD TSGSSVTLGc LVKGYFPEPV DATA SEQUENCE TVKWNYGALS SGVRTVSSVL QSGFYSLSSL VTVPSSTWPS QTVIcNVAHP DATA SEQUENCE ASKVDLIKEP SGP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.559 176.600 -0.069 0.000 1.382 1 E CA 0.000 56.378 56.400 -0.036 0.000 0.976 1 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 2 V N 3.726 123.534 119.914 -0.176 0.000 3.096 2 V HA 0.323 4.443 4.120 -0.001 0.000 0.306 2 V C 0.332 176.344 176.094 -0.137 0.000 1.088 2 V CA 0.534 62.703 62.300 -0.218 0.000 1.129 2 V CB 1.329 32.740 31.823 -0.686 0.000 1.014 2 V HN 0.619 nan 8.190 nan 0.000 0.486 3 K N 1.892 122.272 120.400 -0.032 0.000 2.562 3 K HA 0.697 5.017 4.320 -0.001 0.000 0.267 3 K C -2.360 174.278 176.600 0.065 0.000 0.938 3 K CA -0.496 55.800 56.287 0.015 0.000 0.840 3 K CB 2.446 34.954 32.500 0.012 0.000 1.390 3 K HN 0.401 nan 8.250 nan 0.000 0.428 4 V N 2.002 121.956 119.914 0.066 0.000 2.932 4 V HA 0.451 4.571 4.120 -0.001 0.000 0.307 4 V C -1.358 174.760 176.094 0.039 0.000 1.147 4 V CA -0.744 61.592 62.300 0.060 0.000 0.951 4 V CB 1.961 33.827 31.823 0.073 0.000 1.031 4 V HN 0.877 nan 8.190 nan 0.000 0.426 5 E N 2.278 122.486 120.200 0.012 0.000 2.278 5 E HA 0.577 4.926 4.350 -0.001 0.000 0.272 5 E C -1.108 175.500 176.600 0.014 0.000 0.890 5 E CA -0.521 55.890 56.400 0.019 0.000 0.770 5 E CB 2.164 31.875 29.700 0.020 0.000 1.212 5 E HN 0.741 nan 8.360 nan 0.000 0.415 6 E N 1.084 121.302 120.200 0.029 0.000 2.602 6 E HA 0.630 4.980 4.350 -0.001 0.000 0.255 6 E C -0.786 175.865 176.600 0.084 0.000 1.268 6 E CA -0.194 56.256 56.400 0.084 0.000 1.007 6 E CB 1.338 31.099 29.700 0.101 0.000 1.208 6 E HN 0.536 nan 8.360 nan 0.000 0.584 7 S N -1.992 113.774 115.700 0.111 0.000 2.688 7 S HA 0.526 4.996 4.470 -0.001 0.000 0.269 7 S C -0.028 174.600 174.600 0.046 0.000 1.060 7 S CA -0.691 57.546 58.200 0.062 0.000 0.844 7 S CB 0.776 64.004 63.200 0.047 0.000 1.095 7 S HN 1.248 nan 8.310 nan 0.000 0.466 8 G N -0.433 108.375 108.800 0.012 0.000 2.255 8 G HA2 0.369 4.329 3.960 -0.001 0.000 0.239 8 G HA3 0.369 4.329 3.960 -0.001 0.000 0.239 8 G C 0.422 175.296 174.900 -0.044 0.000 1.083 8 G CA 0.146 45.237 45.100 -0.016 0.000 0.826 8 G HN 1.676 nan 8.290 nan 0.000 0.493 9 G N -1.436 107.343 108.800 -0.034 0.000 2.568 9 G HA2 1.149 5.109 3.960 -0.001 0.000 0.313 9 G HA3 1.149 5.109 3.960 -0.001 0.000 0.313 9 G C 0.295 175.174 174.900 -0.035 0.000 1.227 9 G CA 0.146 45.220 45.100 -0.043 0.000 0.979 9 G HN 1.857 nan 8.290 nan 0.000 0.486 10 G N -1.493 107.291 108.800 -0.027 0.000 2.343 10 G HA2 0.480 4.440 3.960 -0.001 0.000 0.289 10 G HA3 0.480 4.440 3.960 -0.001 0.000 0.289 10 G C -1.617 173.288 174.900 0.009 0.000 1.295 10 G CA -0.523 44.566 45.100 -0.018 0.000 0.869 10 G HN 1.220 nan 8.290 nan 0.000 0.522 11 L N 0.112 121.356 121.223 0.035 0.000 2.426 11 L HA 0.722 5.062 4.340 -0.001 0.000 0.271 11 L C -0.010 176.890 176.870 0.050 0.000 1.169 11 L CA 0.024 54.910 54.840 0.077 0.000 0.836 11 L CB 1.226 43.371 42.059 0.143 0.000 1.112 11 L HN 0.624 nan 8.230 nan 0.000 0.465 12 V N 3.435 123.382 119.914 0.056 0.000 2.971 12 V HA 0.436 4.556 4.120 -0.001 0.000 0.309 12 V C -0.590 175.528 176.094 0.040 0.000 1.130 12 V CA -0.876 61.444 62.300 0.034 0.000 0.964 12 V CB 1.995 33.832 31.823 0.023 0.000 1.029 12 V HN 0.730 nan 8.190 nan 0.000 0.427 13 Q N 3.359 123.174 119.800 0.025 0.000 2.260 13 Q HA 0.443 4.783 4.340 -0.001 0.000 0.242 13 Q C -2.528 173.484 176.000 0.019 0.000 0.932 13 Q CA -1.705 54.110 55.803 0.021 0.000 0.891 13 Q CB 0.705 29.448 28.738 0.008 0.000 1.222 13 Q HN 0.415 nan 8.270 nan 0.000 0.453 14 P HA 0.036 nan 4.420 nan 0.000 0.262 14 P C 0.347 177.648 177.300 0.003 0.000 1.182 14 P CA 1.041 64.151 63.100 0.016 0.000 0.761 14 P CB 0.543 32.252 31.700 0.016 0.000 0.795 15 G N 1.610 110.407 108.800 -0.004 0.000 2.259 15 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.217 15 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.217 15 G C 0.578 175.465 174.900 -0.022 0.000 1.001 15 G CA -0.018 45.072 45.100 -0.018 0.000 0.627 15 G HN 0.861 nan 8.290 nan 0.000 0.501 16 G N -0.250 108.543 108.800 -0.012 0.000 2.666 16 G HA2 0.670 4.630 3.960 -0.001 0.000 0.207 16 G HA3 0.670 4.630 3.960 -0.001 0.000 0.207 16 G C 0.124 175.010 174.900 -0.023 0.000 1.481 16 G CA 0.855 45.944 45.100 -0.018 0.000 1.071 16 G HN 1.018 nan 8.290 nan 0.000 0.572 17 S N -1.660 114.026 115.700 -0.023 0.000 2.732 17 S HA 0.797 5.266 4.470 -0.001 0.000 0.293 17 S C -0.637 173.947 174.600 -0.027 0.000 1.159 17 S CA -0.445 57.740 58.200 -0.024 0.000 0.847 17 S CB 1.819 64.997 63.200 -0.036 0.000 1.169 17 S HN 0.767 nan 8.310 nan 0.000 0.501 18 M N 1.193 120.771 119.600 -0.036 0.000 2.822 18 M HA 0.393 4.872 4.480 -0.001 0.000 0.275 18 M C -2.518 173.728 176.300 -0.089 0.000 1.084 18 M CA -0.438 54.825 55.300 -0.062 0.000 0.814 18 M CB 1.577 34.132 32.600 -0.075 0.000 1.693 18 M HN 0.613 nan 8.290 nan 0.000 0.531 19 K N 2.357 122.695 120.400 -0.104 0.000 2.426 19 K HA 0.835 5.154 4.320 -0.001 0.000 0.251 19 K C -2.118 174.401 176.600 -0.136 0.000 0.941 19 K CA -0.654 55.559 56.287 -0.123 0.000 0.808 19 K CB 2.053 34.506 32.500 -0.079 0.000 1.265 19 K HN 0.706 nan 8.250 nan 0.000 0.432 20 L N 1.837 122.938 121.223 -0.205 0.000 2.362 20 L HA 0.498 4.837 4.340 -0.001 0.000 0.271 20 L C -0.757 176.103 176.870 -0.017 0.000 1.002 20 L CA -0.925 53.813 54.840 -0.169 0.000 0.818 20 L CB 2.301 44.127 42.059 -0.390 0.000 1.298 20 L HN 0.595 nan 8.230 nan 0.000 0.420 21 S N 0.900 116.672 115.700 0.119 0.000 2.472 21 S HA 0.499 4.969 4.470 -0.001 0.000 0.303 21 S C -0.927 173.759 174.600 0.143 0.000 1.099 21 S CA -0.604 57.676 58.200 0.134 0.000 1.077 21 S CB 1.780 65.083 63.200 0.172 0.000 1.031 21 S HN 0.670 nan 8.310 nan 0.000 0.487 22 c N 4.128 122.749 118.600 0.034 0.000 2.364 22 c HA 0.761 5.330 4.570 -0.001 0.000 0.324 22 c C -0.818 173.194 174.090 -0.130 0.000 1.234 22 c CA -0.317 56.030 56.329 0.031 0.000 1.417 22 c CB -0.615 41.964 42.510 0.116 0.000 2.101 22 c HN 0.724 nan 8.230 nan 0.000 0.466 23 V N 5.362 125.212 119.914 -0.106 0.000 2.417 23 V HA 0.844 4.964 4.120 -0.001 0.000 0.291 23 V C 0.489 176.504 176.094 -0.130 0.000 1.024 23 V CA -0.303 61.896 62.300 -0.168 0.000 0.861 23 V CB 1.147 32.901 31.823 -0.115 0.000 0.985 23 V HN 1.149 nan 8.190 nan 0.000 0.436 24 A N 3.630 126.323 122.820 -0.211 0.000 2.350 24 A HA 0.954 5.274 4.320 -0.001 0.000 0.324 24 A C -0.036 177.412 177.584 -0.226 0.000 1.118 24 A CA -0.340 51.641 52.037 -0.094 0.000 0.783 24 A CB 1.671 20.715 19.000 0.073 0.000 1.236 24 A HN 1.399 nan 8.150 nan 0.000 0.457 25 S N 0.647 116.274 115.700 -0.121 0.000 2.614 25 S HA 0.711 5.180 4.470 -0.001 0.000 0.275 25 S C 0.175 174.754 174.600 -0.036 0.000 1.161 25 S CA 0.314 58.427 58.200 -0.145 0.000 0.969 25 S CB 1.126 64.275 63.200 -0.085 0.000 1.059 25 S HN 2.589 nan 8.310 nan 0.000 0.482 26 G N 1.590 110.358 108.800 -0.053 0.000 2.624 26 G HA2 0.041 4.000 3.960 -0.001 0.000 0.190 26 G HA3 0.041 4.000 3.960 -0.001 0.000 0.190 26 G C -0.356 174.649 174.900 0.175 0.000 1.008 26 G CA 0.117 45.261 45.100 0.073 0.000 0.731 26 G HN 1.644 nan 8.290 nan 0.000 0.478 27 F N 0.085 120.023 119.950 -0.021 0.000 2.629 27 F HA 0.811 5.337 4.527 -0.000 0.000 0.316 27 F C 0.009 175.899 175.800 0.150 0.000 1.081 27 F CA -1.343 56.679 58.000 0.037 0.000 0.954 27 F CB 0.799 39.740 39.000 -0.098 0.000 1.337 27 F HN -0.101 nan 8.300 nan 0.000 0.474 28 T N 3.387 118.122 114.554 0.301 0.000 2.933 28 T HA -0.000 4.349 4.350 -0.001 0.000 0.263 28 T C 0.854 175.721 174.700 0.279 0.000 0.925 28 T CA 0.227 62.453 62.100 0.211 0.000 1.156 28 T CB -0.887 68.109 68.868 0.214 0.000 0.916 28 T HN 0.593 nan 8.240 nan 0.000 0.601 29 F N 3.559 123.419 119.950 -0.151 0.000 2.257 29 F HA -0.249 4.278 4.527 -0.001 0.000 0.302 29 F C 2.320 178.243 175.800 0.206 0.000 1.056 29 F CA 1.840 59.783 58.000 -0.095 0.000 1.353 29 F CB -0.239 38.633 39.000 -0.214 0.000 1.064 29 F HN 0.583 nan 8.300 nan 0.000 0.520 30 S N -0.903 114.841 115.700 0.073 0.000 2.436 30 S HA -0.081 4.389 4.470 -0.001 0.000 0.228 30 S C 1.491 176.095 174.600 0.007 0.000 1.014 30 S CA 0.724 58.933 58.200 0.014 0.000 0.950 30 S CB -0.536 62.718 63.200 0.091 0.000 0.784 30 S HN 0.413 nan 8.310 nan 0.000 0.504 31 N N 0.953 119.671 118.700 0.030 0.000 2.434 31 N HA 0.244 4.983 4.740 -0.001 0.000 0.196 31 N C -1.039 174.207 175.510 -0.440 0.000 1.183 31 N CA 0.304 53.231 53.050 -0.206 0.000 0.849 31 N CB -0.051 38.227 38.487 -0.348 0.000 0.992 31 N HN 0.556 nan 8.380 nan 0.000 0.460 32 Y N -1.767 118.591 120.300 0.097 0.000 2.638 32 Y HA 0.411 4.961 4.550 -0.001 0.000 0.339 32 Y C -0.410 175.666 175.900 0.294 0.000 1.084 32 Y CA -1.269 56.919 58.100 0.147 0.000 1.068 32 Y CB 0.751 39.293 38.460 0.137 0.000 1.294 32 Y HN -0.142 nan 8.280 nan 0.000 0.480 33 W N 1.865 123.259 121.300 0.156 0.000 2.448 33 W HA 0.690 5.349 4.660 -0.001 0.000 0.339 33 W C -0.771 175.803 176.519 0.091 0.000 1.124 33 W CA -1.507 55.893 57.345 0.092 0.000 1.262 33 W CB 0.845 30.359 29.460 0.091 0.000 1.251 33 W HN 0.110 nan 8.180 nan 0.000 0.597 34 M N 1.944 121.731 119.600 0.312 0.000 2.591 34 M HA 0.409 4.888 4.480 -0.001 0.000 0.306 34 M C -0.234 176.189 176.300 0.206 0.000 1.190 34 M CA -0.954 54.472 55.300 0.209 0.000 0.889 34 M CB 1.951 34.685 32.600 0.223 0.000 1.728 34 M HN 0.356 nan 8.290 nan 0.000 0.458 35 E N 0.710 120.946 120.200 0.060 0.000 2.392 35 E HA 0.565 4.915 4.350 -0.001 0.000 0.269 35 E C -1.681 174.809 176.600 -0.183 0.000 0.924 35 E CA -0.387 56.081 56.400 0.112 0.000 0.784 35 E CB 2.394 32.207 29.700 0.188 0.000 1.292 35 E HN 0.642 nan 8.360 nan 0.000 0.447 36 W N 0.496 121.763 121.300 -0.055 0.000 2.715 36 W HA 0.465 5.124 4.660 -0.001 0.000 0.331 36 W C -0.950 175.494 176.519 -0.126 0.000 1.031 36 W CA -0.457 56.835 57.345 -0.089 0.000 1.237 36 W CB 1.723 31.120 29.460 -0.104 0.000 1.378 36 W HN 0.097 nan 8.180 nan 0.000 0.454 37 V N 4.509 124.486 119.914 0.104 0.000 2.588 37 V HA 0.606 4.726 4.120 -0.001 0.000 0.304 37 V C -0.083 176.082 176.094 0.118 0.000 1.042 37 V CA -1.352 61.026 62.300 0.130 0.000 0.877 37 V CB 1.577 33.504 31.823 0.172 0.000 0.996 37 V HN 0.550 nan 8.190 nan 0.000 0.425 38 R N 3.020 123.475 120.500 -0.074 0.000 2.720 38 R HA 0.782 5.121 4.340 -0.001 0.000 0.272 38 R C -0.775 175.485 176.300 -0.066 0.000 0.991 38 R CA -0.897 54.962 56.100 -0.402 0.000 1.010 38 R CB 2.028 31.731 30.300 -0.996 0.000 1.141 38 R HN 0.701 nan 8.270 nan 0.000 0.494 39 Q N 1.894 121.667 119.800 -0.045 0.000 2.490 39 Q HA 0.227 4.566 4.340 -0.001 0.000 0.255 39 Q C -1.419 174.603 176.000 0.036 0.000 0.997 39 Q CA -0.484 55.373 55.803 0.089 0.000 0.709 39 Q CB 1.544 30.444 28.738 0.269 0.000 1.255 39 Q HN 0.831 nan 8.270 nan 0.000 0.486 40 S N 2.812 118.528 115.700 0.027 0.000 2.525 40 S HA 0.480 4.949 4.470 -0.001 0.000 0.278 40 S C -1.848 172.783 174.600 0.051 0.000 1.234 40 S CA -1.268 56.955 58.200 0.038 0.000 1.058 40 S CB 1.150 64.375 63.200 0.042 0.000 0.983 40 S HN 0.600 nan 8.310 nan 0.000 0.495 41 P HA 0.077 nan 4.420 nan 0.000 0.288 41 P C -0.017 177.312 177.300 0.048 0.000 1.448 41 P CA 0.546 63.678 63.100 0.053 0.000 0.764 41 P CB -0.112 31.623 31.700 0.059 0.000 1.472 42 E N -0.438 119.790 120.200 0.048 0.000 3.935 42 E HA 0.111 4.460 4.350 -0.001 0.000 0.244 42 E C 0.957 177.585 176.600 0.047 0.000 1.295 42 E CA -0.333 56.094 56.400 0.045 0.000 1.728 42 E CB -0.159 29.569 29.700 0.048 0.000 1.750 42 E HN -0.013 nan 8.360 nan 0.000 0.721 43 K N 1.842 122.274 120.400 0.053 0.000 2.632 43 K HA 0.066 4.385 4.320 -0.001 0.000 0.196 43 K C 0.802 177.437 176.600 0.059 0.000 1.023 43 K CA 0.479 56.801 56.287 0.058 0.000 1.098 43 K CB -0.064 32.476 32.500 0.067 0.000 0.862 43 K HN 0.361 nan 8.250 nan 0.000 0.504 44 G N 1.855 110.686 108.800 0.052 0.000 2.602 44 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.306 44 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.306 44 G C -0.148 174.792 174.900 0.067 0.000 1.301 44 G CA -0.360 44.771 45.100 0.052 0.000 0.974 44 G HN 0.292 nan 8.290 nan 0.000 0.547 45 L N 1.340 122.607 121.223 0.074 0.000 2.360 45 L HA 0.509 4.849 4.340 -0.001 0.000 0.276 45 L C 0.531 177.482 176.870 0.134 0.000 1.121 45 L CA 0.081 54.987 54.840 0.111 0.000 0.845 45 L CB 0.996 43.115 42.059 0.101 0.000 1.143 45 L HN 0.744 nan 8.230 nan 0.000 0.452 46 E N 3.961 124.250 120.200 0.149 0.000 2.263 46 E HA 0.134 4.483 4.350 -0.001 0.000 0.268 46 E C -1.587 175.148 176.600 0.225 0.000 0.884 46 E CA -0.827 55.678 56.400 0.174 0.000 0.766 46 E CB 1.261 31.032 29.700 0.119 0.000 1.196 46 E HN 0.481 nan 8.360 nan 0.000 0.416 47 W N 5.669 127.027 121.300 0.098 0.000 2.218 47 W HA 0.300 4.960 4.660 -0.000 0.000 0.326 47 W C -0.490 176.103 176.519 0.122 0.000 1.276 47 W CA -0.095 57.311 57.345 0.103 0.000 1.210 47 W CB 1.070 30.587 29.460 0.094 0.000 1.143 47 W HN 0.400 nan 8.180 nan 0.000 0.563 48 V N 4.031 123.502 119.914 -0.738 0.000 2.870 48 V HA 0.517 4.636 4.120 -0.001 0.000 0.232 48 V C 0.670 176.017 176.094 -1.245 0.000 1.161 48 V CA 0.717 62.606 62.300 -0.686 0.000 1.204 48 V CB -0.804 30.854 31.823 -0.275 0.000 1.003 48 V HN 0.694 nan 8.190 nan 0.000 0.499 49 A N -0.051 122.108 122.820 -1.102 0.000 2.569 49 A HA 0.815 5.134 4.320 -0.001 0.000 0.290 49 A C -1.191 176.304 177.584 -0.147 0.000 1.136 49 A CA -0.400 51.177 52.037 -0.767 0.000 0.710 49 A CB 2.062 20.793 19.000 -0.448 0.000 1.303 49 A HN 0.362 nan 8.150 nan 0.000 0.413 50 E N 0.389 120.660 120.200 0.118 0.000 2.308 50 E HA 0.615 4.965 4.350 -0.001 0.000 0.275 50 E C -2.003 174.646 176.600 0.083 0.000 0.890 50 E CA -0.472 56.123 56.400 0.324 0.000 0.754 50 E CB 1.700 31.771 29.700 0.620 0.000 1.207 50 E HN 0.587 nan 8.360 nan 0.000 0.426 51 I N 2.418 123.038 120.570 0.084 0.000 3.133 51 I HA 0.257 4.426 4.170 -0.001 0.000 0.311 51 I C 1.211 177.244 176.117 -0.141 0.000 1.072 51 I CA 0.297 61.588 61.300 -0.016 0.000 1.015 51 I CB 1.812 39.865 38.000 0.088 0.000 1.233 51 I HN 0.900 nan 8.210 nan 0.000 0.473 52 S N 1.155 116.701 115.700 -0.257 0.000 2.750 52 S HA -0.441 4.028 4.470 -0.001 0.000 0.353 52 S C 1.217 175.729 174.600 -0.147 0.000 1.495 52 S CA 2.534 60.643 58.200 -0.151 0.000 1.131 52 S CB -1.897 61.255 63.200 -0.081 0.000 0.845 52 S HN 0.821 nan 8.310 nan 0.000 0.482 53 N N 2.430 121.022 118.700 -0.180 0.000 2.635 53 N HA 0.014 4.754 4.740 -0.001 0.000 0.191 53 N C 0.416 175.820 175.510 -0.177 0.000 1.155 53 N CA 0.557 53.512 53.050 -0.157 0.000 0.927 53 N CB -0.481 37.878 38.487 -0.213 0.000 0.976 53 N HN 0.778 nan 8.380 nan 0.000 0.448 54 N N 0.226 118.799 118.700 -0.211 0.000 2.756 54 N HA -0.236 4.504 4.740 -0.001 0.000 0.248 54 N C -1.082 174.385 175.510 -0.072 0.000 1.062 54 N CA -0.304 52.666 53.050 -0.133 0.000 0.696 54 N CB -1.088 37.360 38.487 -0.065 0.000 0.946 54 N HN 0.256 nan 8.380 nan 0.000 0.548 55 Y N -2.256 118.001 120.300 -0.071 0.000 2.955 55 Y HA -0.281 4.268 4.550 -0.001 0.000 0.222 55 Y C 1.063 176.894 175.900 -0.115 0.000 1.048 55 Y CA 1.023 59.074 58.100 -0.082 0.000 0.865 55 Y CB -1.700 36.743 38.460 -0.029 0.000 1.080 55 Y HN 0.405 nan 8.280 nan 0.000 0.484 56 A N 0.623 123.398 122.820 -0.075 0.000 2.340 56 A HA 0.693 5.013 4.320 -0.001 0.000 0.268 56 A C 0.723 178.130 177.584 -0.294 0.000 1.100 56 A CA 0.206 52.134 52.037 -0.181 0.000 0.803 56 A CB 0.455 19.308 19.000 -0.245 0.000 1.043 56 A HN 0.469 nan 8.150 nan 0.000 0.488 57 T N -0.759 113.589 114.554 -0.343 0.000 2.940 57 T HA 0.753 5.102 4.350 -0.001 0.000 0.288 57 T C -0.758 173.551 174.700 -0.650 0.000 1.045 57 T CA -0.606 61.249 62.100 -0.409 0.000 1.018 57 T CB 1.147 69.893 68.868 -0.205 0.000 1.151 57 T HN 0.697 nan 8.240 nan 0.000 0.529 58 H N -0.471 118.428 119.070 -0.286 0.000 3.149 58 H HA 0.394 4.949 4.556 -0.000 0.000 0.334 58 H C -1.680 173.503 175.328 -0.241 0.000 1.000 58 H CA -0.640 55.383 56.048 -0.041 0.000 1.415 58 H CB 1.085 30.971 29.762 0.206 0.000 1.819 58 H HN 0.576 nan 8.280 nan 0.000 0.486 59 Y N 0.868 121.305 120.300 0.229 0.000 2.341 59 Y HA 0.489 5.039 4.550 -0.001 0.000 0.337 59 Y C 0.410 176.375 175.900 0.108 0.000 1.014 59 Y CA -1.166 56.970 58.100 0.060 0.000 1.111 59 Y CB 1.414 39.914 38.460 0.067 0.000 1.194 59 Y HN 0.734 nan 8.280 nan 0.000 0.462 60 A N 2.600 125.454 122.820 0.056 0.000 2.553 60 A HA -0.027 4.292 4.320 -0.001 0.000 0.258 60 A C 1.618 179.342 177.584 0.234 0.000 1.069 60 A CA 0.008 52.181 52.037 0.227 0.000 0.767 60 A CB -0.248 18.825 19.000 0.122 0.000 0.997 60 A HN 0.984 nan 8.150 nan 0.000 0.512 61 E N 2.478 122.823 120.200 0.241 0.000 2.332 61 E HA -0.306 4.043 4.350 -0.001 0.000 0.223 61 E C 1.878 178.558 176.600 0.134 0.000 1.095 61 E CA 2.572 59.077 56.400 0.174 0.000 0.897 61 E CB -0.187 29.602 29.700 0.149 0.000 0.763 61 E HN 0.895 nan 8.360 nan 0.000 0.464 62 S N -1.499 114.286 115.700 0.142 0.000 2.650 62 S HA 0.033 4.502 4.470 -0.001 0.000 0.219 62 S C 1.279 175.947 174.600 0.114 0.000 0.960 62 S CA 0.438 58.706 58.200 0.114 0.000 0.925 62 S CB 0.453 63.726 63.200 0.122 0.000 0.775 62 S HN 0.357 nan 8.310 nan 0.000 0.525 63 V N -4.033 115.967 119.914 0.144 0.000 3.382 63 V HA 0.434 4.553 4.120 -0.001 0.000 0.296 63 V C -0.099 176.014 176.094 0.031 0.000 1.529 63 V CA -0.707 61.680 62.300 0.145 0.000 1.048 63 V CB -0.237 31.916 31.823 0.550 0.000 0.878 63 V HN 0.047 nan 8.190 nan 0.000 0.442 64 K N 2.732 123.156 120.400 0.039 0.000 2.511 64 K HA 0.294 4.614 4.320 -0.001 0.000 0.280 64 K C 1.077 177.570 176.600 -0.178 0.000 1.008 64 K CA 1.255 57.506 56.287 -0.060 0.000 1.050 64 K CB 0.070 32.580 32.500 0.016 0.000 0.889 64 K HN 1.111 nan 8.250 nan 0.000 0.484 65 G N 3.367 111.984 108.800 -0.304 0.000 2.342 65 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.267 65 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.267 65 G C 0.494 175.231 174.900 -0.270 0.000 0.922 65 G CA 0.431 45.373 45.100 -0.262 0.000 1.342 65 G HN 0.717 nan 8.290 nan 0.000 0.430 66 R N -1.106 119.186 120.500 -0.348 0.000 2.585 66 R HA 0.018 4.358 4.340 -0.001 0.000 0.037 66 R C -0.053 175.940 176.300 -0.512 0.000 0.813 66 R CA 0.424 56.227 56.100 -0.496 0.000 3.081 66 R CB 0.104 29.957 30.300 -0.745 0.000 1.138 66 R HN 0.393 nan 8.270 nan 0.000 0.530 67 F N 1.560 121.422 119.950 -0.147 0.000 2.523 67 F HA 0.634 5.161 4.527 -0.001 0.000 0.329 67 F C 0.047 175.750 175.800 -0.162 0.000 1.061 67 F CA -0.496 57.441 58.000 -0.106 0.000 0.967 67 F CB 1.945 40.946 39.000 0.001 0.000 1.218 67 F HN -0.242 nan 8.300 nan 0.000 0.480 68 T N 2.541 117.226 114.554 0.218 0.000 3.172 68 T HA 0.451 4.800 4.350 -0.001 0.000 0.320 68 T C -1.172 173.656 174.700 0.213 0.000 1.085 68 T CA -0.401 61.833 62.100 0.223 0.000 1.052 68 T CB 1.636 70.528 68.868 0.041 0.000 1.107 68 T HN 0.629 nan 8.240 nan 0.000 0.458 69 I N 3.316 124.056 120.570 0.284 0.000 2.378 69 I HA 0.698 4.867 4.170 -0.001 0.000 0.291 69 I C -0.185 175.995 176.117 0.105 0.000 0.992 69 I CA -0.206 61.144 61.300 0.083 0.000 1.154 69 I CB 0.933 38.931 38.000 -0.003 0.000 1.315 69 I HN 0.844 nan 8.210 nan 0.000 0.448 70 S N 7.230 123.004 115.700 0.124 0.000 2.671 70 S HA 0.841 5.311 4.470 -0.001 0.000 0.299 70 S C -0.710 174.019 174.600 0.214 0.000 1.116 70 S CA -0.953 57.327 58.200 0.133 0.000 0.912 70 S CB 2.216 65.491 63.200 0.124 0.000 1.130 70 S HN 0.898 nan 8.310 nan 0.000 0.501 71 R N -0.537 120.050 120.500 0.145 0.000 2.734 71 R HA 0.752 5.091 4.340 -0.001 0.000 0.271 71 R C -2.384 174.016 176.300 0.166 0.000 1.021 71 R CA -0.782 55.446 56.100 0.213 0.000 0.893 71 R CB 1.239 31.682 30.300 0.238 0.000 1.244 71 R HN 0.628 nan 8.270 nan 0.000 0.464 72 D N 0.109 120.670 120.400 0.269 0.000 2.328 72 D HA 0.202 4.841 4.640 -0.001 0.000 0.243 72 D C -0.462 175.982 176.300 0.240 0.000 1.324 72 D CA -0.439 53.680 54.000 0.198 0.000 0.966 72 D CB 1.267 42.181 40.800 0.191 0.000 1.324 72 D HN 0.524 nan 8.370 nan 0.000 0.549 73 D N 0.944 121.555 120.400 0.351 0.000 2.182 73 D HA -0.193 4.446 4.640 -0.001 0.000 0.201 73 D C 2.038 178.466 176.300 0.213 0.000 0.986 73 D CA 1.516 55.778 54.000 0.437 0.000 0.847 73 D CB -0.092 40.924 40.800 0.360 0.000 0.942 73 D HN 0.508 nan 8.370 nan 0.000 0.467 74 S N 0.767 116.544 115.700 0.129 0.000 2.353 74 S HA -0.176 4.294 4.470 -0.001 0.000 0.222 74 S C 1.719 176.329 174.600 0.016 0.000 1.035 74 S CA 0.972 59.213 58.200 0.068 0.000 1.025 74 S CB -0.306 62.927 63.200 0.054 0.000 0.902 74 S HN 0.175 nan 8.310 nan 0.000 0.440 75 K N 0.736 121.129 120.400 -0.012 0.000 2.404 75 K HA 0.307 4.627 4.320 -0.001 0.000 0.194 75 K C -0.221 176.256 176.600 -0.204 0.000 1.023 75 K CA 0.304 56.550 56.287 -0.067 0.000 1.094 75 K CB 0.177 32.663 32.500 -0.023 0.000 0.841 75 K HN 0.302 nan 8.250 nan 0.000 0.523 76 S N 1.122 116.628 115.700 -0.323 0.000 3.625 76 S HA -0.115 4.355 4.470 -0.001 0.000 0.426 76 S C -0.928 172.957 174.600 -1.192 0.000 0.884 76 S CA 0.378 58.019 58.200 -0.931 0.000 1.322 76 S CB -0.969 61.876 63.200 -0.592 0.000 0.905 76 S HN 0.336 nan 8.310 nan 0.000 0.586 77 S N -0.161 114.923 115.700 -1.026 0.000 2.550 77 S HA 0.765 5.235 4.470 -0.001 0.000 0.270 77 S C -0.651 173.678 174.600 -0.452 0.000 1.145 77 S CA -0.543 57.246 58.200 -0.686 0.000 0.852 77 S CB 2.410 65.336 63.200 -0.456 0.000 1.119 77 S HN 0.754 nan 8.310 nan 0.000 0.465 78 V N 2.404 122.057 119.914 -0.435 0.000 2.823 78 V HA 0.802 4.921 4.120 -0.001 0.000 0.312 78 V C -2.244 173.553 176.094 -0.494 0.000 1.072 78 V CA -0.460 61.733 62.300 -0.178 0.000 0.937 78 V CB 1.559 33.580 31.823 0.330 0.000 1.013 78 V HN 0.881 nan 8.190 nan 0.000 0.430 79 Y N 5.012 125.381 120.300 0.115 0.000 2.499 79 Y HA 0.732 5.281 4.550 -0.001 0.000 0.347 79 Y C -0.468 175.231 175.900 -0.334 0.000 0.987 79 Y CA -0.965 57.079 58.100 -0.093 0.000 1.044 79 Y CB 2.100 40.514 38.460 -0.078 0.000 1.245 79 Y HN 0.538 nan 8.280 nan 0.000 0.461 80 L N 3.045 123.992 121.223 -0.460 0.000 2.408 80 L HA 0.439 4.779 4.340 -0.001 0.000 0.257 80 L C -0.532 176.143 176.870 -0.325 0.000 1.053 80 L CA -0.574 53.902 54.840 -0.606 0.000 0.922 80 L CB 0.652 41.937 42.059 -1.290 0.000 1.261 80 L HN 0.669 nan 8.230 nan 0.000 0.458 81 Q N 3.345 123.071 119.800 -0.123 0.000 2.392 81 Q HA 0.623 4.963 4.340 -0.001 0.000 0.262 81 Q C -1.524 174.514 176.000 0.064 0.000 1.003 81 Q CA 0.665 56.439 55.803 -0.049 0.000 0.888 81 Q CB 0.699 29.422 28.738 -0.025 0.000 1.260 81 Q HN 0.633 nan 8.270 nan 0.000 0.435 82 L N 3.389 124.580 121.223 -0.053 0.000 2.751 82 L HA 0.436 4.775 4.340 -0.001 0.000 0.261 82 L C -0.779 176.101 176.870 0.016 0.000 0.927 82 L CA -0.532 54.314 54.840 0.010 0.000 0.968 82 L CB 1.806 43.898 42.059 0.054 0.000 1.432 82 L HN 0.639 nan 8.230 nan 0.000 0.439 83 R N 0.906 121.425 120.500 0.032 0.000 2.720 83 R HA 0.664 5.004 4.340 -0.001 0.000 0.272 83 R C 1.065 177.407 176.300 0.070 0.000 0.991 83 R CA -0.135 55.987 56.100 0.036 0.000 1.010 83 R CB 1.735 32.049 30.300 0.022 0.000 1.141 83 R HN 0.768 nan 8.270 nan 0.000 0.494 84 A N 1.512 124.371 122.820 0.064 0.000 1.971 84 A HA -0.283 4.036 4.320 -0.001 0.000 0.222 84 A C 1.664 179.304 177.584 0.094 0.000 1.182 84 A CA 1.974 54.058 52.037 0.078 0.000 0.649 84 A CB -0.461 18.579 19.000 0.066 0.000 0.818 84 A HN 0.807 nan 8.150 nan 0.000 0.458 85 E N 0.638 120.892 120.200 0.090 0.000 2.085 85 E HA -0.162 4.187 4.350 -0.001 0.000 0.194 85 E C 1.385 178.073 176.600 0.146 0.000 0.994 85 E CA 1.346 57.808 56.400 0.103 0.000 0.801 85 E CB -0.340 29.415 29.700 0.092 0.000 0.743 85 E HN 0.614 nan 8.360 nan 0.000 0.453 86 D N 0.693 121.206 120.400 0.188 0.000 2.403 86 D HA -0.062 4.577 4.640 -0.001 0.000 0.227 86 D C 0.252 176.734 176.300 0.302 0.000 0.995 86 D CA 0.626 54.807 54.000 0.301 0.000 0.928 86 D CB -0.240 40.782 40.800 0.370 0.000 0.887 86 D HN 0.180 nan 8.370 nan 0.000 0.529 87 T N 0.049 114.724 114.554 0.203 0.000 2.616 87 T HA 0.386 4.735 4.350 -0.001 0.000 0.327 87 T C 0.880 175.689 174.700 0.181 0.000 1.049 87 T CA 0.500 62.712 62.100 0.186 0.000 1.022 87 T CB 0.857 69.799 68.868 0.122 0.000 1.009 87 T HN 0.368 nan 8.240 nan 0.000 0.535 88 G N -0.529 108.360 108.800 0.148 0.000 2.497 88 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.686 88 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.686 88 G C -0.869 174.079 174.900 0.078 0.000 1.288 88 G CA -0.988 44.147 45.100 0.059 0.000 0.899 88 G HN 0.769 nan 8.290 nan 0.000 0.608 89 I N 0.368 120.922 120.570 -0.028 0.000 2.519 89 I HA 0.386 4.556 4.170 -0.001 0.000 0.287 89 I C -0.264 175.703 176.117 -0.250 0.000 1.047 89 I CA -0.317 60.938 61.300 -0.073 0.000 1.381 89 I CB 0.875 38.784 38.000 -0.151 0.000 1.417 89 I HN 0.410 nan 8.210 nan 0.000 0.540 90 Y N 5.221 125.375 120.300 -0.244 0.000 2.341 90 Y HA 0.417 4.967 4.550 -0.000 0.000 0.338 90 Y C -0.689 175.044 175.900 -0.277 0.000 0.965 90 Y CA -0.595 57.441 58.100 -0.107 0.000 1.108 90 Y CB 1.068 39.612 38.460 0.139 0.000 1.180 90 Y HN 0.279 nan 8.280 nan 0.000 0.458 91 Y N 1.485 121.864 120.300 0.132 0.000 2.360 91 Y HA 0.466 5.015 4.550 -0.001 0.000 0.337 91 Y C -0.085 175.513 175.900 -0.503 0.000 1.039 91 Y CA -1.049 57.007 58.100 -0.074 0.000 1.109 91 Y CB 1.517 40.041 38.460 0.107 0.000 1.201 91 Y HN 0.601 nan 8.280 nan 0.000 0.458 92 c N 4.461 122.704 118.600 -0.595 0.000 2.264 92 c HA 0.735 5.305 4.570 -0.001 0.000 0.324 92 c C 0.649 174.372 174.090 -0.612 0.000 1.267 92 c CA 0.241 55.937 56.329 -1.054 0.000 1.618 92 c CB -1.311 40.548 42.510 -1.086 0.000 2.278 92 c HN 1.059 nan 8.230 nan 0.000 0.499 93 T N 3.670 117.836 114.554 -0.648 0.000 2.405 93 T HA 0.697 5.047 4.350 -0.001 0.000 0.197 93 T C -0.570 173.942 174.700 -0.313 0.000 0.784 93 T CA -0.527 61.209 62.100 -0.607 0.000 1.262 93 T CB 0.714 68.850 68.868 -1.220 0.000 2.105 93 T HN 0.595 nan 8.240 nan 0.000 0.474 94 M N 0.492 120.121 119.600 0.049 0.000 2.274 94 M HA 0.491 4.971 4.480 -0.001 0.000 0.272 94 M C -0.691 175.723 176.300 0.189 0.000 1.053 94 M CA -0.619 54.716 55.300 0.058 0.000 0.978 94 M CB 2.591 35.205 32.600 0.024 0.000 1.836 94 M HN 0.915 nan 8.290 nan 0.000 0.484 95 G N 2.023 110.827 108.800 0.006 0.000 2.741 95 G HA2 0.568 4.527 3.960 -0.001 0.000 0.336 95 G HA3 0.568 4.527 3.960 -0.001 0.000 0.336 95 G C 0.307 175.182 174.900 -0.041 0.000 1.022 95 G CA -0.398 44.693 45.100 -0.016 0.000 1.193 95 G HN 0.876 nan 8.290 nan 0.000 0.455 96 G N 0.784 109.552 108.800 -0.053 0.000 2.712 96 G HA2 0.414 4.373 3.960 -0.001 0.000 0.258 96 G HA3 0.414 4.373 3.960 -0.001 0.000 0.258 96 G C 1.428 176.297 174.900 -0.051 0.000 1.241 96 G CA 0.257 45.360 45.100 0.005 0.000 0.923 96 G HN 0.882 nan 8.290 nan 0.000 0.548 97 A N -0.736 122.078 122.820 -0.009 0.000 1.978 97 A HA -0.068 4.252 4.320 -0.001 0.000 0.220 97 A C 2.462 179.980 177.584 -0.110 0.000 1.170 97 A CA 2.422 54.407 52.037 -0.087 0.000 0.636 97 A CB -0.816 18.158 19.000 -0.043 0.000 0.810 97 A HN 1.533 nan 8.150 nan 0.000 0.448 98 V N -2.310 117.554 119.914 -0.083 0.000 3.488 98 V HA 0.319 4.439 4.120 -0.001 0.000 0.273 98 V C 1.346 177.380 176.094 -0.101 0.000 1.209 98 V CA 0.882 63.132 62.300 -0.084 0.000 1.179 98 V CB -1.672 30.108 31.823 -0.072 0.000 0.842 98 V HN 1.626 nan 8.190 nan 0.000 0.515 99 G N -1.221 107.496 108.800 -0.139 0.000 2.225 99 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.267 99 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.267 99 G C 0.427 175.261 174.900 -0.109 0.000 1.024 99 G CA 0.741 45.751 45.100 -0.149 0.000 0.784 99 G HN 1.642 nan 8.290 nan 0.000 0.507 100 A N -1.187 121.579 122.820 -0.090 0.000 2.363 100 A HA 0.769 5.088 4.320 -0.001 0.000 0.180 100 A C 0.941 178.512 177.584 -0.022 0.000 1.219 100 A CA 1.173 53.182 52.037 -0.047 0.000 1.864 100 A CB -0.142 18.833 19.000 -0.042 0.000 2.313 100 A HN 1.000 nan 8.150 nan 0.000 0.894 101 D N -3.396 116.997 120.400 -0.012 0.000 1.948 101 D HA 0.145 4.785 4.640 -0.001 0.000 0.376 101 D C -0.568 175.601 176.300 -0.219 0.000 1.209 101 D CA 0.045 53.940 54.000 -0.175 0.000 1.207 101 D CB 0.107 40.692 40.800 -0.359 0.000 1.980 101 D HN 0.287 nan 8.370 nan 0.000 0.471 102 Y N 0.160 120.477 120.300 0.027 0.000 2.331 102 Y HA 0.549 5.098 4.550 -0.000 0.000 0.338 102 Y C -0.666 175.296 175.900 0.104 0.000 0.976 102 Y CA -0.911 57.234 58.100 0.075 0.000 1.137 102 Y CB 1.036 39.429 38.460 -0.111 0.000 1.172 102 Y HN -0.035 nan 8.280 nan 0.000 0.478 103 W N 1.591 122.916 121.300 0.041 0.000 2.570 103 W HA 0.672 5.331 4.660 -0.001 0.000 0.337 103 W C 0.492 177.050 176.519 0.065 0.000 1.067 103 W CA -1.272 56.081 57.345 0.013 0.000 1.229 103 W CB 1.201 30.616 29.460 -0.074 0.000 1.355 103 W HN 0.657 nan 8.180 nan 0.000 0.555 104 G N 0.477 109.429 108.800 0.254 0.000 2.580 104 G HA2 0.259 4.219 3.960 -0.001 0.000 0.278 104 G HA3 0.259 4.219 3.960 -0.001 0.000 0.278 104 G C 0.605 175.684 174.900 0.298 0.000 1.212 104 G CA -0.408 44.809 45.100 0.194 0.000 0.939 104 G HN 0.641 nan 8.290 nan 0.000 0.513 105 Q N -0.724 119.194 119.800 0.197 0.000 2.181 105 Q HA 0.264 4.603 4.340 -0.001 0.000 0.205 105 Q C 1.189 177.338 176.000 0.248 0.000 0.980 105 Q CA 0.918 56.840 55.803 0.199 0.000 0.862 105 Q CB -0.311 28.496 28.738 0.114 0.000 0.905 105 Q HN 1.560 nan 8.270 nan 0.000 0.429 106 G N -0.753 108.125 108.800 0.131 0.000 2.661 106 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.685 106 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.685 106 G C -0.815 174.013 174.900 -0.120 0.000 1.298 106 G CA -0.348 44.629 45.100 -0.204 0.000 0.855 106 G HN 0.398 nan 8.290 nan 0.000 0.560 107 T N -0.913 113.548 114.554 -0.154 0.000 3.193 107 T HA 0.619 4.968 4.350 -0.001 0.000 0.332 107 T C 0.215 174.927 174.700 0.019 0.000 1.208 107 T CA 0.894 62.980 62.100 -0.023 0.000 1.080 107 T CB 1.295 70.186 68.868 0.037 0.000 1.180 107 T HN 1.882 nan 8.240 nan 0.000 0.469 108 S N 2.354 118.063 115.700 0.016 0.000 2.589 108 S HA 0.683 5.153 4.470 -0.001 0.000 0.265 108 S C -0.561 174.080 174.600 0.068 0.000 1.342 108 S CA -0.181 58.045 58.200 0.043 0.000 1.005 108 S CB 0.273 63.476 63.200 0.005 0.000 0.909 108 S HN 0.674 nan 8.310 nan 0.000 0.555 109 V N 2.700 122.672 119.914 0.098 0.000 2.775 109 V HA 0.346 4.465 4.120 -0.001 0.000 0.295 109 V C -0.848 175.299 176.094 0.089 0.000 1.226 109 V CA -0.771 61.573 62.300 0.074 0.000 0.934 109 V CB 1.935 33.803 31.823 0.074 0.000 1.056 109 V HN 0.966 nan 8.190 nan 0.000 0.436 110 T N 4.058 118.644 114.554 0.053 0.000 2.812 110 T HA 0.601 4.951 4.350 -0.001 0.000 0.282 110 T C -0.511 174.242 174.700 0.088 0.000 0.990 110 T CA -0.494 61.643 62.100 0.062 0.000 0.960 110 T CB 1.861 70.738 68.868 0.015 0.000 0.948 110 T HN 0.332 nan 8.240 nan 0.000 0.438 111 V N 3.352 123.328 119.914 0.102 0.000 2.328 111 V HA 0.765 4.885 4.120 -0.001 0.000 0.278 111 V C 0.047 176.205 176.094 0.107 0.000 1.021 111 V CA -0.209 62.148 62.300 0.096 0.000 0.838 111 V CB 1.093 32.973 31.823 0.095 0.000 0.999 111 V HN 0.964 nan 8.190 nan 0.000 0.447 112 S N 2.915 118.679 115.700 0.108 0.000 2.615 112 S HA 0.396 4.866 4.470 -0.001 0.000 0.269 112 S C 0.821 175.457 174.600 0.061 0.000 1.161 112 S CA 0.216 58.480 58.200 0.107 0.000 0.817 112 S CB 2.035 65.350 63.200 0.191 0.000 1.131 112 S HN 0.869 nan 8.310 nan 0.000 0.467 113 S N 1.252 116.968 115.700 0.027 0.000 2.524 113 S HA 0.468 4.937 4.470 -0.001 0.000 0.216 113 S C 0.921 175.493 174.600 -0.046 0.000 0.987 113 S CA 0.396 58.593 58.200 -0.005 0.000 0.909 113 S CB -0.393 62.800 63.200 -0.011 0.000 0.781 113 S HN 1.195 nan 8.310 nan 0.000 0.521 114 A N 2.272 125.037 122.820 -0.091 0.000 2.386 114 A HA 0.543 4.862 4.320 -0.001 0.000 0.246 114 A C 0.686 178.162 177.584 -0.180 0.000 1.089 114 A CA 0.141 52.029 52.037 -0.248 0.000 0.790 114 A CB -0.086 18.570 19.000 -0.573 0.000 1.042 114 A HN 0.634 nan 8.150 nan 0.000 0.497 115 T N -1.278 113.149 114.554 -0.211 0.000 2.940 115 T HA 0.593 4.943 4.350 -0.001 0.000 0.288 115 T C 0.215 174.905 174.700 -0.017 0.000 1.033 115 T CA -0.422 61.636 62.100 -0.071 0.000 1.033 115 T CB 0.947 69.794 68.868 -0.035 0.000 1.079 115 T HN 0.579 nan 8.240 nan 0.000 0.496 116 T N 2.540 117.157 114.554 0.105 0.000 2.906 116 T HA 0.395 4.744 4.350 -0.001 0.000 0.320 116 T C -0.102 174.737 174.700 0.232 0.000 1.088 116 T CA 0.047 62.279 62.100 0.220 0.000 1.120 116 T CB 0.139 69.089 68.868 0.136 0.000 1.000 116 T HN 0.827 nan 8.240 nan 0.000 0.550 117 T N 1.927 116.715 114.554 0.391 0.000 3.335 117 T HA 0.537 4.887 4.350 -0.001 0.000 0.321 117 T C -0.155 174.833 174.700 0.480 0.000 0.960 117 T CA -0.744 61.596 62.100 0.400 0.000 1.034 117 T CB 1.078 70.287 68.868 0.569 0.000 1.040 117 T HN 0.813 nan 8.240 nan 0.000 0.454 118 A N 5.359 128.391 122.820 0.354 0.000 2.445 118 A HA 0.632 4.951 4.320 -0.001 0.000 0.242 118 A C -1.879 175.849 177.584 0.241 0.000 1.075 118 A CA -1.056 51.217 52.037 0.394 0.000 0.777 118 A CB -0.260 18.865 19.000 0.208 0.000 1.013 118 A HN 0.535 nan 8.150 nan 0.000 0.493 119 P HA 0.129 nan 4.420 nan 0.000 0.270 119 P C -0.563 176.722 177.300 -0.026 0.000 1.223 119 P CA -0.001 63.129 63.100 0.049 0.000 0.785 119 P CB 0.679 32.261 31.700 -0.196 0.000 0.923 120 S N 0.367 116.012 115.700 -0.091 0.000 2.552 120 S HA 0.384 4.854 4.470 -0.001 0.000 0.314 120 S C -0.288 174.021 174.600 -0.486 0.000 1.099 120 S CA -0.643 57.393 58.200 -0.274 0.000 1.070 120 S CB 1.142 64.179 63.200 -0.273 0.000 0.998 120 S HN 0.206 nan 8.310 nan 0.000 0.474 121 V N 4.398 124.017 119.914 -0.492 0.000 2.435 121 V HA 0.514 4.633 4.120 -0.001 0.000 0.290 121 V C -1.264 174.530 176.094 -0.500 0.000 1.030 121 V CA -0.535 61.502 62.300 -0.439 0.000 0.881 121 V CB 0.800 32.483 31.823 -0.234 0.000 0.983 121 V HN 0.795 nan 8.190 nan 0.000 0.445 122 Y N 5.359 125.661 120.300 0.003 0.000 2.509 122 Y HA 0.598 5.147 4.550 -0.001 0.000 0.341 122 Y C -2.250 173.662 175.900 0.021 0.000 1.038 122 Y CA -3.161 54.946 58.100 0.012 0.000 1.089 122 Y CB 1.740 40.211 38.460 0.017 0.000 1.241 122 Y HN 0.390 nan 8.280 nan 0.000 0.468 123 P HA 0.289 nan 4.420 nan 0.000 0.293 123 P C -1.088 176.292 177.300 0.133 0.000 1.300 123 P CA -0.167 63.019 63.100 0.144 0.000 0.792 123 P CB 1.188 32.967 31.700 0.132 0.000 0.925 124 L N 4.526 125.823 121.223 0.123 0.000 2.272 124 L HA 0.417 4.756 4.340 -0.001 0.000 0.284 124 L C -0.056 176.849 176.870 0.060 0.000 1.045 124 L CA -0.616 54.278 54.840 0.091 0.000 0.842 124 L CB 1.185 43.300 42.059 0.093 0.000 1.224 124 L HN 0.128 nan 8.230 nan 0.000 0.430 125 V N 3.525 123.473 119.914 0.058 0.000 2.876 125 V HA 0.422 4.541 4.120 -0.001 0.000 0.312 125 V C -2.173 173.949 176.094 0.047 0.000 1.085 125 V CA -1.930 60.396 62.300 0.044 0.000 0.945 125 V CB 2.342 34.244 31.823 0.131 0.000 1.017 125 V HN 0.504 nan 8.190 nan 0.000 0.428 126 P HA 0.039 nan 4.420 nan 0.000 0.255 126 P C 0.287 177.621 177.300 0.058 0.000 1.161 126 P CA 0.482 63.607 63.100 0.041 0.000 0.768 126 P CB 0.189 31.920 31.700 0.053 0.000 0.746 127 G N 3.588 112.411 108.800 0.039 0.000 2.519 127 G HA2 0.113 4.073 3.960 -0.001 0.000 0.306 127 G HA3 0.113 4.073 3.960 -0.001 0.000 0.306 127 G C 0.293 175.218 174.900 0.041 0.000 0.965 127 G CA -0.373 44.752 45.100 0.041 0.000 1.291 127 G HN 0.816 nan 8.290 nan 0.000 0.450 128 C N 2.907 122.239 119.300 0.053 0.000 0.651 128 C HA 0.098 4.557 4.460 -0.001 0.000 0.544 128 C C 1.123 176.134 174.990 0.036 0.000 1.170 128 C CA 1.217 60.264 59.018 0.048 0.000 2.072 128 C CB -2.275 25.490 27.740 0.041 0.000 3.558 128 C HN 0.913 nan 8.230 nan 0.000 0.467 129 S N 3.273 118.995 115.700 0.037 0.000 2.752 129 S HA 0.567 5.037 4.470 -0.001 0.000 0.284 129 S C -1.478 173.138 174.600 0.027 0.000 1.189 129 S CA -0.586 57.630 58.200 0.027 0.000 0.835 129 S CB 1.323 64.536 63.200 0.020 0.000 1.192 129 S HN 0.760 nan 8.310 nan 0.000 0.506 130 D N 2.061 122.473 120.400 0.020 0.000 2.210 130 D HA 0.262 4.901 4.640 -0.001 0.000 0.249 130 D C -0.539 175.772 176.300 0.017 0.000 1.078 130 D CA 0.031 54.043 54.000 0.019 0.000 0.875 130 D CB 1.280 42.089 40.800 0.014 0.000 1.175 130 D HN 0.484 nan 8.370 nan 0.000 0.440 131 T N 1.235 115.802 114.554 0.020 0.000 2.891 131 T HA 0.138 4.488 4.350 -0.001 0.000 0.258 131 T C 0.608 175.313 174.700 0.009 0.000 0.942 131 T CA 0.069 62.179 62.100 0.017 0.000 1.200 131 T CB -0.464 68.417 68.868 0.022 0.000 0.922 131 T HN 0.372 nan 8.240 nan 0.000 0.585 132 S N 1.649 117.351 115.700 0.004 0.000 2.539 132 S HA 0.550 5.019 4.470 -0.001 0.000 0.185 132 S C 0.175 174.771 174.600 -0.006 0.000 1.181 132 S CA -0.674 57.526 58.200 -0.001 0.000 1.216 132 S CB 0.494 63.694 63.200 0.001 0.000 1.476 132 S HN 0.817 nan 8.310 nan 0.000 0.395 133 G N 0.736 109.530 108.800 -0.011 0.000 3.967 133 G HA2 0.483 4.443 3.960 -0.001 0.000 0.275 133 G HA3 0.483 4.443 3.960 -0.001 0.000 0.275 133 G C -0.181 174.703 174.900 -0.028 0.000 3.717 133 G CA 0.021 45.110 45.100 -0.019 0.000 0.565 133 G HN 0.815 nan 8.290 nan 0.000 0.255 134 S N -0.393 115.291 115.700 -0.026 0.000 3.548 134 S HA -0.208 4.261 4.470 -0.001 0.000 0.698 134 S C 1.442 176.020 174.600 -0.036 0.000 2.212 134 S CA 0.743 58.923 58.200 -0.032 0.000 2.310 134 S CB -0.531 62.643 63.200 -0.044 0.000 0.322 134 S HN 0.977 nan 8.310 nan 0.000 1.416 135 S N -0.165 115.511 115.700 -0.039 0.000 2.524 135 S HA 0.418 4.887 4.470 -0.001 0.000 0.215 135 S C 0.039 174.628 174.600 -0.019 0.000 0.986 135 S CA 0.419 58.609 58.200 -0.017 0.000 0.911 135 S CB 0.110 63.313 63.200 0.004 0.000 0.805 135 S HN 1.206 nan 8.310 nan 0.000 0.501 136 V N -1.561 118.314 119.914 -0.064 0.000 2.966 136 V HA 0.554 4.673 4.120 -0.001 0.000 0.288 136 V C -1.165 174.808 176.094 -0.201 0.000 1.380 136 V CA -0.785 61.449 62.300 -0.111 0.000 0.966 136 V CB 1.341 33.103 31.823 -0.102 0.000 1.115 136 V HN -0.089 nan 8.190 nan 0.000 0.436 137 T N 6.233 120.659 114.554 -0.214 0.000 2.848 137 T HA 0.835 5.184 4.350 -0.001 0.000 0.285 137 T C -0.895 173.639 174.700 -0.277 0.000 0.995 137 T CA -0.502 61.451 62.100 -0.244 0.000 0.970 137 T CB 1.476 70.247 68.868 -0.162 0.000 0.976 137 T HN 0.622 nan 8.240 nan 0.000 0.441 138 L N 1.708 122.734 121.223 -0.328 0.000 2.283 138 L HA 0.992 5.332 4.340 -0.001 0.000 0.259 138 L C 0.578 177.425 176.870 -0.039 0.000 1.027 138 L CA -0.554 54.156 54.840 -0.216 0.000 0.828 138 L CB 1.671 43.563 42.059 -0.277 0.000 1.380 138 L HN 0.900 nan 8.230 nan 0.000 0.425 139 G N -0.701 108.230 108.800 0.218 0.000 2.559 139 G HA2 0.523 4.482 3.960 -0.001 0.000 0.291 139 G HA3 0.523 4.482 3.960 -0.001 0.000 0.291 139 G C -2.160 172.926 174.900 0.311 0.000 1.424 139 G CA -0.338 45.008 45.100 0.410 0.000 0.786 139 G HN 0.556 nan 8.290 nan 0.000 0.485 140 c N 0.294 119.036 118.600 0.237 0.000 2.346 140 c HA 0.540 5.110 4.570 -0.001 0.000 0.326 140 c C -0.052 174.086 174.090 0.079 0.000 1.224 140 c CA -0.529 55.834 56.329 0.057 0.000 1.408 140 c CB 0.400 42.823 42.510 -0.146 0.000 2.089 140 c HN 0.688 nan 8.230 nan 0.000 0.456 141 L N 5.474 126.755 121.223 0.098 0.000 2.389 141 L HA 0.397 4.737 4.340 -0.001 0.000 0.265 141 L C -0.036 176.877 176.870 0.071 0.000 1.167 141 L CA 0.357 55.274 54.840 0.128 0.000 1.045 141 L CB 0.137 42.329 42.059 0.221 0.000 1.351 141 L HN 0.557 nan 8.230 nan 0.000 0.419 142 V N 5.333 125.277 119.914 0.051 0.000 2.450 142 V HA 0.124 4.244 4.120 -0.001 0.000 0.281 142 V C 0.527 176.718 176.094 0.162 0.000 1.019 142 V CA 0.175 62.504 62.300 0.047 0.000 1.062 142 V CB -0.091 31.760 31.823 0.048 0.000 0.979 142 V HN 0.658 nan 8.190 nan 0.000 0.477 143 K N 2.785 123.250 120.400 0.108 0.000 2.433 143 K HA 0.658 4.978 4.320 -0.001 0.000 0.252 143 K C 0.582 177.235 176.600 0.089 0.000 1.015 143 K CA -0.565 55.797 56.287 0.124 0.000 0.860 143 K CB 1.838 34.428 32.500 0.150 0.000 1.359 143 K HN 0.836 nan 8.250 nan 0.000 0.452 144 G N 2.052 110.842 108.800 -0.016 0.000 2.144 144 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.251 144 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.251 144 G C -0.696 174.242 174.900 0.063 0.000 0.780 144 G CA 1.182 46.153 45.100 -0.216 0.000 1.183 144 G HN 0.520 nan 8.290 nan 0.000 0.345 145 Y N -0.654 119.887 120.300 0.403 0.000 2.669 145 Y HA 0.895 5.444 4.550 -0.001 0.000 0.335 145 Y C -0.789 175.427 175.900 0.528 0.000 1.116 145 Y CA -3.326 54.978 58.100 0.340 0.000 1.081 145 Y CB 1.319 39.732 38.460 -0.078 0.000 1.297 145 Y HN 0.755 nan 8.280 nan 0.000 0.484 146 F N 0.936 121.156 119.950 0.449 0.000 2.686 146 F HA 0.618 5.144 4.527 -0.001 0.000 0.315 146 F C -3.332 172.681 175.800 0.355 0.000 1.088 146 F CA -1.924 56.228 58.000 0.253 0.000 1.034 146 F CB 1.642 40.688 39.000 0.077 0.000 1.280 146 F HN 0.408 nan 8.300 nan 0.000 0.463 147 P HA 0.347 nan 4.420 nan 0.000 0.310 147 P C -1.127 175.934 177.300 -0.398 0.000 1.309 147 P CA -0.435 62.167 63.100 -0.830 0.000 0.769 147 P CB 0.842 32.120 31.700 -0.703 0.000 1.327 148 E N 0.353 120.128 120.200 -0.708 0.000 2.373 148 E HA 0.223 4.572 4.350 -0.001 0.000 0.263 148 E C -1.861 174.647 176.600 -0.152 0.000 1.073 148 E CA -1.374 54.797 56.400 -0.383 0.000 0.894 148 E CB 0.188 29.598 29.700 -0.483 0.000 1.008 148 E HN 0.374 nan 8.360 nan 0.000 0.420 149 P HA 0.364 nan 4.420 nan 0.000 0.349 149 P C -1.347 175.882 177.300 -0.118 0.000 1.211 149 P CA -0.458 62.606 63.100 -0.060 0.000 0.787 149 P CB 1.081 32.767 31.700 -0.022 0.000 1.483 150 V N -3.788 116.019 119.914 -0.178 0.000 2.891 150 V HA 0.729 4.849 4.120 -0.001 0.000 0.304 150 V C -0.878 175.135 176.094 -0.135 0.000 1.171 150 V CA -0.541 61.600 62.300 -0.265 0.000 0.943 150 V CB 1.088 32.516 31.823 -0.658 0.000 1.037 150 V HN 0.795 nan 8.190 nan 0.000 0.427 151 T N 1.396 115.891 114.554 -0.098 0.000 2.786 151 T HA 0.778 5.128 4.350 -0.001 0.000 0.283 151 T C -0.373 174.281 174.700 -0.075 0.000 0.992 151 T CA -0.609 61.458 62.100 -0.054 0.000 0.954 151 T CB 1.227 70.081 68.868 -0.023 0.000 0.934 151 T HN 0.990 nan 8.240 nan 0.000 0.440 152 V N 3.803 123.685 119.914 -0.053 0.000 2.743 152 V HA 0.660 4.780 4.120 -0.001 0.000 0.301 152 V C 0.197 176.264 176.094 -0.046 0.000 1.057 152 V CA -0.622 61.622 62.300 -0.094 0.000 1.006 152 V CB 1.443 33.243 31.823 -0.039 0.000 1.024 152 V HN 0.938 nan 8.190 nan 0.000 0.473 153 K N 1.940 122.249 120.400 -0.153 0.000 2.562 153 K HA 0.388 4.707 4.320 -0.001 0.000 0.267 153 K C -2.136 174.355 176.600 -0.183 0.000 0.938 153 K CA -0.673 55.603 56.287 -0.019 0.000 0.840 153 K CB 2.274 34.764 32.500 -0.016 0.000 1.390 153 K HN 0.553 nan 8.250 nan 0.000 0.428 154 W N 1.104 122.383 121.300 -0.036 0.000 2.573 154 W HA 0.319 4.978 4.660 -0.001 0.000 0.326 154 W C 0.084 176.601 176.519 -0.004 0.000 1.049 154 W CA -0.229 57.093 57.345 -0.038 0.000 1.220 154 W CB 0.884 30.329 29.460 -0.024 0.000 1.373 154 W HN 0.690 nan 8.180 nan 0.000 0.507 155 N N 2.336 121.131 118.700 0.157 0.000 2.725 155 N HA -0.296 4.444 4.740 -0.001 0.000 0.251 155 N C -0.640 175.069 175.510 0.332 0.000 1.031 155 N CA 1.267 54.453 53.050 0.228 0.000 0.720 155 N CB -1.823 36.821 38.487 0.262 0.000 0.930 155 N HN 0.660 nan 8.380 nan 0.000 0.543 156 Y N -3.657 116.669 120.300 0.043 0.000 4.753 156 Y HA -0.268 4.281 4.550 -0.001 0.000 0.232 156 Y C 1.623 177.548 175.900 0.041 0.000 1.029 156 Y CA 1.773 59.888 58.100 0.025 0.000 1.996 156 Y CB -1.580 36.893 38.460 0.022 0.000 1.602 156 Y HN 0.626 nan 8.280 nan 0.000 0.621 157 G N -1.646 107.257 108.800 0.171 0.000 2.184 157 G HA2 0.021 3.980 3.960 -0.001 0.000 0.206 157 G HA3 0.021 3.980 3.960 -0.001 0.000 0.206 157 G C 0.498 175.479 174.900 0.136 0.000 0.995 157 G CA -0.052 45.132 45.100 0.140 0.000 0.651 157 G HN 1.405 nan 8.290 nan 0.000 0.511 158 A N 0.054 122.969 122.820 0.160 0.000 2.579 158 A HA 0.713 5.033 4.320 -0.001 0.000 0.273 158 A C 0.299 177.955 177.584 0.119 0.000 1.363 158 A CA 0.258 52.370 52.037 0.125 0.000 0.953 158 A CB 0.108 19.184 19.000 0.126 0.000 1.034 158 A HN 1.103 nan 8.150 nan 0.000 0.536 159 L N 0.540 121.839 121.223 0.127 0.000 2.620 159 L HA 0.328 4.668 4.340 -0.001 0.000 0.261 159 L C 0.505 177.423 176.870 0.080 0.000 0.978 159 L CA 0.607 55.508 54.840 0.101 0.000 0.897 159 L CB 1.109 43.259 42.059 0.151 0.000 1.207 159 L HN 0.269 nan 8.230 nan 0.000 0.425 160 S N 0.767 116.490 115.700 0.038 0.000 2.613 160 S HA 0.108 4.578 4.470 -0.001 0.000 0.235 160 S C 0.581 175.173 174.600 -0.015 0.000 1.073 160 S CA 0.373 58.588 58.200 0.025 0.000 0.899 160 S CB 0.242 63.463 63.200 0.034 0.000 0.818 160 S HN 0.628 nan 8.310 nan 0.000 0.484 161 S N 1.291 116.976 115.700 -0.025 0.000 2.481 161 S HA 0.592 5.062 4.470 -0.001 0.000 0.276 161 S C 1.171 175.722 174.600 -0.081 0.000 1.247 161 S CA 0.103 58.279 58.200 -0.041 0.000 1.053 161 S CB 0.292 63.475 63.200 -0.028 0.000 0.925 161 S HN 1.586 nan 8.310 nan 0.000 0.491 162 G N 1.701 110.449 108.800 -0.088 0.000 2.176 162 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.232 162 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.232 162 G C 0.031 174.825 174.900 -0.176 0.000 0.986 162 G CA -0.195 44.830 45.100 -0.124 0.000 0.643 162 G HN 1.037 nan 8.290 nan 0.000 0.522 163 V N 1.753 121.570 119.914 -0.162 0.000 2.715 163 V HA 0.560 4.679 4.120 -0.001 0.000 0.299 163 V C 0.704 176.736 176.094 -0.103 0.000 1.054 163 V CA 0.081 62.270 62.300 -0.185 0.000 1.077 163 V CB 1.280 33.051 31.823 -0.086 0.000 0.972 163 V HN 0.362 nan 8.190 nan 0.000 0.484 164 R N 2.431 122.878 120.500 -0.089 0.000 2.512 164 R HA 0.431 4.771 4.340 -0.001 0.000 0.291 164 R C -1.236 175.080 176.300 0.026 0.000 1.097 164 R CA -0.395 55.686 56.100 -0.032 0.000 0.940 164 R CB 2.120 32.386 30.300 -0.056 0.000 1.198 164 R HN 0.726 nan 8.270 nan 0.000 0.429 165 T N 2.501 117.084 114.554 0.048 0.000 2.892 165 T HA 0.208 4.557 4.350 -0.001 0.000 0.311 165 T C 0.836 175.574 174.700 0.063 0.000 1.033 165 T CA -0.611 61.535 62.100 0.077 0.000 0.991 165 T CB 1.395 70.320 68.868 0.096 0.000 0.981 165 T HN 0.393 nan 8.240 nan 0.000 0.457 166 V N 2.096 122.048 119.914 0.063 0.000 3.843 166 V HA 0.635 4.754 4.120 -0.001 0.000 0.289 166 V C 0.737 176.873 176.094 0.070 0.000 1.065 166 V CA -0.560 61.774 62.300 0.057 0.000 1.079 166 V CB 0.390 32.245 31.823 0.053 0.000 1.192 166 V HN 0.880 nan 8.190 nan 0.000 0.464 167 S N 0.196 115.935 115.700 0.065 0.000 2.722 167 S HA 0.588 5.057 4.470 -0.001 0.000 0.292 167 S C 0.158 174.816 174.600 0.096 0.000 1.135 167 S CA 0.016 58.264 58.200 0.080 0.000 1.003 167 S CB 1.200 64.439 63.200 0.065 0.000 1.067 167 S HN 2.078 nan 8.310 nan 0.000 0.546 168 S N 0.329 116.110 115.700 0.135 0.000 2.563 168 S HA 0.400 4.869 4.470 -0.001 0.000 0.284 168 S C -0.264 174.369 174.600 0.055 0.000 1.331 168 S CA -0.613 57.688 58.200 0.168 0.000 1.047 168 S CB -0.069 63.330 63.200 0.332 0.000 0.859 168 S HN 1.064 nan 8.310 nan 0.000 0.514 169 V N 3.969 123.866 119.914 -0.029 0.000 2.501 169 V HA 0.286 4.405 4.120 -0.001 0.000 0.277 169 V C -0.428 175.521 176.094 -0.241 0.000 1.004 169 V CA -0.772 61.465 62.300 -0.104 0.000 0.862 169 V CB 0.942 32.739 31.823 -0.043 0.000 1.035 169 V HN 0.931 nan 8.190 nan 0.000 0.448 170 L N 4.198 125.153 121.223 -0.446 0.000 2.477 170 L HA 0.498 4.837 4.340 -0.001 0.000 0.272 170 L C -0.099 176.613 176.870 -0.262 0.000 1.157 170 L CA 1.132 55.609 54.840 -0.604 0.000 0.889 170 L CB 0.550 42.128 42.059 -0.802 0.000 1.158 170 L HN 0.881 nan 8.230 nan 0.000 0.473 171 Q N 3.367 123.073 119.800 -0.157 0.000 2.295 171 Q HA 0.406 4.745 4.340 -0.001 0.000 0.268 171 Q C 0.001 176.020 176.000 0.032 0.000 1.010 171 Q CA 0.026 55.798 55.803 -0.051 0.000 0.856 171 Q CB 1.545 30.267 28.738 -0.027 0.000 1.349 171 Q HN 0.755 nan 8.270 nan 0.000 0.412 172 S N 2.276 117.996 115.700 0.034 0.000 3.228 172 S HA -0.214 4.255 4.470 -0.001 0.000 0.282 172 S C 0.778 175.414 174.600 0.059 0.000 1.286 172 S CA 1.437 59.691 58.200 0.089 0.000 1.066 172 S CB -1.656 61.650 63.200 0.175 0.000 1.277 172 S HN 1.743 nan 8.310 nan 0.000 0.661 173 G N -0.552 108.226 108.800 -0.036 0.000 2.141 173 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.242 173 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.242 173 G C -0.213 174.523 174.900 -0.274 0.000 0.982 173 G CA 0.147 45.152 45.100 -0.159 0.000 0.662 173 G HN 0.727 nan 8.290 nan 0.000 0.527 174 F N 0.292 120.274 119.950 0.053 0.000 2.499 174 F HA 0.596 5.122 4.527 -0.001 0.000 0.333 174 F C 0.311 176.020 175.800 -0.151 0.000 1.138 174 F CA -1.441 56.590 58.000 0.051 0.000 0.945 174 F CB 1.158 40.167 39.000 0.014 0.000 1.181 174 F HN 0.041 nan 8.300 nan 0.000 0.435 175 Y N 1.679 121.824 120.300 -0.258 0.000 2.480 175 Y HA 0.381 4.930 4.550 -0.001 0.000 0.338 175 Y C 0.622 176.095 175.900 -0.712 0.000 1.220 175 Y CA -0.398 57.383 58.100 -0.532 0.000 1.430 175 Y CB 0.874 38.906 38.460 -0.714 0.000 1.311 175 Y HN 0.506 nan 8.280 nan 0.000 0.575 176 S N 3.361 118.973 115.700 -0.147 0.000 2.566 176 S HA 0.784 5.253 4.470 -0.001 0.000 0.273 176 S C -1.338 173.343 174.600 0.136 0.000 1.157 176 S CA -0.958 57.265 58.200 0.039 0.000 0.938 176 S CB 1.062 64.281 63.200 0.032 0.000 1.087 176 S HN 0.631 nan 8.310 nan 0.000 0.474 177 L N -0.608 120.743 121.223 0.212 0.000 2.223 177 L HA 1.065 5.405 4.340 -0.001 0.000 0.243 177 L C -0.537 176.414 176.870 0.134 0.000 1.105 177 L CA -0.763 54.173 54.840 0.161 0.000 0.943 177 L CB 0.935 43.103 42.059 0.181 0.000 1.542 177 L HN 0.667 nan 8.230 nan 0.000 0.437 178 S N -0.917 114.852 115.700 0.116 0.000 2.556 178 S HA 0.773 5.243 4.470 -0.001 0.000 0.271 178 S C -1.274 173.404 174.600 0.130 0.000 1.135 178 S CA -0.601 57.668 58.200 0.115 0.000 0.858 178 S CB 1.651 64.908 63.200 0.095 0.000 1.114 178 S HN 0.834 nan 8.310 nan 0.000 0.468 179 S N 1.721 117.529 115.700 0.181 0.000 2.736 179 S HA 0.725 5.195 4.470 -0.001 0.000 0.285 179 S C -1.701 173.103 174.600 0.340 0.000 1.163 179 S CA -0.507 57.850 58.200 0.261 0.000 1.025 179 S CB 0.015 63.429 63.200 0.356 0.000 1.030 179 S HN 0.510 nan 8.310 nan 0.000 0.486 180 L N 3.845 125.125 121.223 0.094 0.000 2.370 180 L HA 0.856 5.195 4.340 -0.001 0.000 0.266 180 L C -0.467 176.150 176.870 -0.421 0.000 1.002 180 L CA -0.893 53.875 54.840 -0.119 0.000 0.818 180 L CB 2.057 44.068 42.059 -0.080 0.000 1.325 180 L HN 0.439 nan 8.230 nan 0.000 0.418 181 V N 0.398 119.871 119.914 -0.735 0.000 2.789 181 V HA 0.656 4.775 4.120 -0.001 0.000 0.311 181 V C -0.657 175.141 176.094 -0.493 0.000 1.073 181 V CA -0.060 61.804 62.300 -0.726 0.000 0.921 181 V CB 2.579 33.690 31.823 -1.186 0.000 1.009 181 V HN 0.815 nan 8.190 nan 0.000 0.426 182 T N 5.587 119.941 114.554 -0.333 0.000 2.829 182 T HA 0.736 5.086 4.350 -0.001 0.000 0.282 182 T C -0.557 174.022 174.700 -0.202 0.000 0.990 182 T CA -0.208 61.748 62.100 -0.240 0.000 1.028 182 T CB 1.350 70.121 68.868 -0.163 0.000 0.951 182 T HN 1.155 nan 8.240 nan 0.000 0.460 183 V N 1.034 120.845 119.914 -0.172 0.000 3.114 183 V HA 0.700 4.820 4.120 -0.001 0.000 0.308 183 V C -3.192 172.874 176.094 -0.047 0.000 1.168 183 V CA -3.341 58.896 62.300 -0.105 0.000 1.015 183 V CB 1.724 33.483 31.823 -0.106 0.000 1.050 183 V HN 0.474 nan 8.190 nan 0.000 0.433 184 P HA 0.148 nan 4.420 nan 0.000 0.265 184 P C 1.109 178.445 177.300 0.060 0.000 1.222 184 P CA 0.624 63.736 63.100 0.020 0.000 0.767 184 P CB 0.826 32.542 31.700 0.026 0.000 0.801 185 S N 1.729 117.465 115.700 0.060 0.000 2.512 185 S HA -0.212 4.258 4.470 -0.001 0.000 0.253 185 S C 1.600 176.278 174.600 0.129 0.000 0.984 185 S CA 1.567 59.831 58.200 0.108 0.000 0.962 185 S CB -0.965 62.283 63.200 0.079 0.000 0.747 185 S HN 0.511 nan 8.310 nan 0.000 0.525 186 S N 1.211 116.970 115.700 0.097 0.000 2.483 186 S HA -0.010 4.460 4.470 -0.001 0.000 0.221 186 S C 1.690 176.350 174.600 0.099 0.000 1.030 186 S CA 0.541 58.790 58.200 0.081 0.000 0.925 186 S CB -0.996 62.234 63.200 0.051 0.000 0.795 186 S HN 0.706 nan 8.310 nan 0.000 0.511 187 T N -2.348 112.279 114.554 0.122 0.000 3.361 187 T HA 0.226 4.575 4.350 -0.001 0.000 0.251 187 T C -0.419 174.432 174.700 0.252 0.000 1.131 187 T CA -0.468 61.716 62.100 0.139 0.000 1.001 187 T CB -0.779 68.156 68.868 0.112 0.000 1.003 187 T HN 0.561 nan 8.240 nan 0.000 0.558 188 W N 1.056 122.366 121.300 0.017 0.000 3.372 188 W HA 0.495 5.154 4.660 -0.001 0.000 0.315 188 W C -2.906 173.625 176.519 0.020 0.000 1.223 188 W CA -2.212 55.147 57.345 0.023 0.000 1.202 188 W CB 1.847 31.320 29.460 0.022 0.000 1.367 188 W HN -0.151 nan 8.180 nan 0.000 0.531 189 P HA 0.067 nan 4.420 nan 0.000 0.258 189 P C 1.057 178.081 177.300 -0.460 0.000 1.416 189 P CA 0.439 62.820 63.100 -1.198 0.000 0.927 189 P CB 0.851 31.666 31.700 -1.475 0.000 1.444 190 S N -0.825 114.756 115.700 -0.197 0.000 2.507 190 S HA -0.035 4.434 4.470 -0.001 0.000 0.235 190 S C 0.951 175.533 174.600 -0.030 0.000 0.988 190 S CA 0.841 58.987 58.200 -0.090 0.000 0.944 190 S CB -0.318 62.861 63.200 -0.036 0.000 0.762 190 S HN 0.102 nan 8.310 nan 0.000 0.526 191 Q N 0.926 120.738 119.800 0.019 0.000 2.241 191 Q HA 0.350 4.690 4.340 -0.001 0.000 0.262 191 Q C -0.753 175.340 176.000 0.155 0.000 1.014 191 Q CA -0.216 55.650 55.803 0.105 0.000 0.885 191 Q CB 1.597 30.435 28.738 0.166 0.000 1.311 191 Q HN 0.129 nan 8.270 nan 0.000 0.461 192 T N 0.892 115.543 114.554 0.162 0.000 2.743 192 T HA 0.424 4.773 4.350 -0.001 0.000 0.293 192 T C -0.130 174.722 174.700 0.254 0.000 0.945 192 T CA -0.414 61.799 62.100 0.188 0.000 1.030 192 T CB 0.501 69.456 68.868 0.145 0.000 0.912 192 T HN 0.197 nan 8.240 nan 0.000 0.483 193 V N 5.745 125.850 119.914 0.318 0.000 2.444 193 V HA 0.660 4.779 4.120 -0.001 0.000 0.294 193 V C -0.109 176.138 176.094 0.256 0.000 1.022 193 V CA -0.934 61.564 62.300 0.331 0.000 0.850 193 V CB 1.104 33.152 31.823 0.375 0.000 0.992 193 V HN 0.903 nan 8.190 nan 0.000 0.426 194 I N 2.704 123.378 120.570 0.173 0.000 2.722 194 I HA 0.829 4.998 4.170 -0.001 0.000 0.295 194 I C -0.201 175.704 176.117 -0.353 0.000 1.161 194 I CA -0.568 60.693 61.300 -0.065 0.000 1.032 194 I CB 2.014 39.951 38.000 -0.105 0.000 1.244 194 I HN 0.665 nan 8.210 nan 0.000 0.421 195 c N 2.565 120.764 118.600 -0.669 0.000 2.365 195 c HA 0.601 5.170 4.570 -0.001 0.000 0.349 195 c C -0.220 173.503 174.090 -0.610 0.000 1.191 195 c CA -0.512 55.193 56.329 -1.039 0.000 2.114 195 c CB 0.735 42.432 42.510 -1.355 0.000 2.367 195 c HN 0.889 nan 8.230 nan 0.000 0.530 196 N N 1.472 119.855 118.700 -0.529 0.000 2.851 196 N HA 0.289 5.029 4.740 -0.001 0.000 0.248 196 N C -1.099 174.249 175.510 -0.270 0.000 1.221 196 N CA -0.312 52.520 53.050 -0.363 0.000 0.847 196 N CB 1.566 39.855 38.487 -0.329 0.000 1.150 196 N HN 0.578 nan 8.380 nan 0.000 0.507 197 V N 1.700 121.460 119.914 -0.257 0.000 2.381 197 V HA 0.259 4.379 4.120 -0.001 0.000 0.257 197 V C 0.643 176.647 176.094 -0.151 0.000 1.057 197 V CA -0.382 61.795 62.300 -0.205 0.000 1.013 197 V CB 0.065 31.761 31.823 -0.212 0.000 1.069 197 V HN 0.541 nan 8.190 nan 0.000 0.484 198 A N 3.950 126.697 122.820 -0.122 0.000 2.305 198 A HA 0.650 4.970 4.320 -0.001 0.000 0.322 198 A C -0.323 177.236 177.584 -0.041 0.000 1.187 198 A CA -0.422 51.572 52.037 -0.073 0.000 0.825 198 A CB 0.445 19.411 19.000 -0.057 0.000 1.164 198 A HN 0.890 nan 8.150 nan 0.000 0.498 199 H N 3.710 122.694 119.070 -0.144 0.000 2.423 199 H HA 0.414 4.969 4.556 -0.001 0.000 0.237 199 H C -2.439 172.836 175.328 -0.089 0.000 1.391 199 H CA -2.484 53.470 56.048 -0.157 0.000 1.453 199 H CB 0.850 30.509 29.762 -0.172 0.000 1.484 199 H HN 0.322 nan 8.280 nan 0.000 0.505 200 P HA -0.273 nan 4.420 nan 0.000 0.219 200 P C 1.304 178.490 177.300 -0.190 0.000 1.153 200 P CA 2.492 65.534 63.100 -0.096 0.000 0.865 200 P CB 0.196 31.876 31.700 -0.033 0.000 0.788 201 A N -0.562 122.065 122.820 -0.321 0.000 1.972 201 A HA -0.156 4.164 4.320 -0.001 0.000 0.219 201 A C 2.100 179.483 177.584 -0.335 0.000 1.169 201 A CA 2.208 54.065 52.037 -0.300 0.000 0.635 201 A CB -1.150 17.727 19.000 -0.206 0.000 0.810 201 A HN 0.374 nan 8.150 nan 0.000 0.446 202 S N -1.923 113.456 115.700 -0.535 0.000 2.578 202 S HA 0.315 4.784 4.470 -0.001 0.000 0.231 202 S C 0.188 174.685 174.600 -0.171 0.000 0.994 202 S CA 0.223 58.259 58.200 -0.274 0.000 0.956 202 S CB -0.229 62.841 63.200 -0.216 0.000 0.870 202 S HN 0.397 nan 8.310 nan 0.000 0.494 203 K N 0.912 121.207 120.400 -0.175 0.000 3.689 203 K HA -0.113 4.206 4.320 -0.001 0.000 0.276 203 K C -0.385 176.173 176.600 -0.070 0.000 0.932 203 K CA 0.847 57.075 56.287 -0.097 0.000 0.758 203 K CB -2.485 29.974 32.500 -0.067 0.000 1.500 203 K HN 0.829 nan 8.250 nan 0.000 0.448 204 V N -1.596 118.279 119.914 -0.065 0.000 2.465 204 V HA 0.364 4.484 4.120 -0.001 0.000 0.263 204 V C -0.077 175.998 176.094 -0.032 0.000 0.981 204 V CA -1.103 61.176 62.300 -0.035 0.000 0.838 204 V CB 1.396 33.209 31.823 -0.017 0.000 1.068 204 V HN 0.278 nan 8.190 nan 0.000 0.458 205 D N 3.022 123.399 120.400 -0.039 0.000 2.378 205 D HA 0.408 5.048 4.640 -0.001 0.000 0.238 205 D C -0.594 175.665 176.300 -0.068 0.000 1.180 205 D CA 0.190 54.158 54.000 -0.054 0.000 0.895 205 D CB 1.324 42.099 40.800 -0.043 0.000 1.192 205 D HN 0.524 nan 8.370 nan 0.000 0.438 206 L N 3.160 124.320 121.223 -0.104 0.000 2.445 206 L HA 0.488 4.827 4.340 -0.001 0.000 0.262 206 L C -1.130 175.640 176.870 -0.167 0.000 0.974 206 L CA -0.645 54.124 54.840 -0.119 0.000 0.822 206 L CB 1.687 43.668 42.059 -0.129 0.000 1.339 206 L HN 0.495 nan 8.230 nan 0.000 0.409 207 I N 4.108 124.590 120.570 -0.147 0.000 2.521 207 I HA 0.337 4.507 4.170 -0.001 0.000 0.277 207 I C -0.313 175.721 176.117 -0.139 0.000 1.054 207 I CA -0.429 60.760 61.300 -0.184 0.000 1.117 207 I CB 1.717 39.628 38.000 -0.149 0.000 1.217 207 I HN 0.464 nan 8.210 nan 0.000 0.469 208 K N 5.768 126.065 120.400 -0.170 0.000 2.221 208 K HA 0.612 4.931 4.320 -0.001 0.000 0.243 208 K C -0.867 175.676 176.600 -0.094 0.000 0.968 208 K CA -0.544 55.675 56.287 -0.112 0.000 0.846 208 K CB 1.892 34.319 32.500 -0.121 0.000 1.141 208 K HN 0.605 nan 8.250 nan 0.000 0.434 209 E N 2.272 122.466 120.200 -0.010 0.000 2.260 209 E HA 0.361 4.710 4.350 -0.001 0.000 0.266 209 E C -2.725 173.959 176.600 0.139 0.000 0.887 209 E CA -2.293 54.144 56.400 0.062 0.000 0.777 209 E CB 1.612 31.364 29.700 0.086 0.000 1.205 209 E HN 0.246 nan 8.360 nan 0.000 0.414 210 P HA 0.158 nan 4.420 nan 0.000 0.276 210 P C -1.048 176.556 177.300 0.507 0.000 1.243 210 P CA -0.138 63.142 63.100 0.300 0.000 0.768 210 P CB 1.052 32.908 31.700 0.259 0.000 0.856 211 S N 1.349 117.291 115.700 0.403 0.000 2.548 211 S HA 0.617 5.086 4.470 -0.001 0.000 0.286 211 S C 0.082 174.836 174.600 0.257 0.000 1.098 211 S CA -0.700 57.672 58.200 0.286 0.000 0.930 211 S CB 1.772 65.030 63.200 0.098 0.000 1.070 211 S HN 0.530 nan 8.310 nan 0.000 0.480 212 G N 3.547 112.344 108.800 -0.006 0.000 2.248 212 G HA2 0.363 4.323 3.960 -0.001 0.000 0.260 212 G HA3 0.363 4.323 3.960 -0.001 0.000 0.260 212 G C -1.660 173.281 174.900 0.068 0.000 1.214 212 G CA -0.377 44.759 45.100 0.060 0.000 0.979 212 G HN 0.465 nan 8.290 nan 0.000 0.454 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.145 63.100 0.075 0.000 0.800 213 P CB 0.000 31.754 31.700 0.090 0.000 0.726