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 3oay_1_K DATA FIRST_RESID 1 DATA SEQUENCE AVVMTQSPST LSASVGDTIT ITcRASQSIE TWLAWYQQKP GKAPKLLIYK DATA SEQUENCE ASTLKTGVPS RFSGSGSGTE FTLTISGLQF DDFATYHcQH YAGYSATFGQ DATA SEQUENCE GTRVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.031 0.000 1.274 1 A CA 0.000 52.056 52.037 0.032 0.000 0.836 1 A CB 0.000 19.020 19.000 0.034 0.000 0.831 2 V N 1.463 121.399 119.914 0.037 0.000 2.617 2 V HA 0.272 -6.884 4.120 -18.793 0.000 0.304 2 V C 0.304 176.417 176.094 0.032 0.000 1.040 2 V CA 0.201 62.511 62.300 0.017 0.000 1.149 2 V CB 0.921 32.745 31.823 0.002 0.000 0.914 2 V HN 0.683 nan 8.190 nan 0.000 0.487 3 V N 6.752 126.680 119.914 0.024 0.000 2.459 3 V HA 0.472 -6.684 4.120 -18.793 0.000 0.295 3 V C 0.044 176.160 176.094 0.036 0.000 1.029 3 V CA -0.736 61.586 62.300 0.036 0.000 0.874 3 V CB 1.788 33.633 31.823 0.038 0.000 0.985 3 V HN 0.733 nan 8.190 nan 0.000 0.438 4 M N 3.494 123.122 119.600 0.046 0.000 2.180 4 M HA 0.434 -6.362 4.480 -18.793 0.000 0.350 4 M C -0.147 176.198 176.300 0.076 0.000 1.125 4 M CA -0.183 55.147 55.300 0.049 0.000 1.031 4 M CB 1.124 33.740 32.600 0.027 0.000 1.623 4 M HN 0.517 nan 8.290 nan 0.000 0.451 5 T N 3.170 117.776 114.554 0.086 0.000 2.788 5 T HA 0.393 -6.533 4.350 -18.793 0.000 0.296 5 T C -0.206 174.571 174.700 0.129 0.000 1.009 5 T CA -0.505 61.655 62.100 0.099 0.000 0.949 5 T CB 1.249 70.168 68.868 0.085 0.000 0.946 5 T HN 0.574 nan 8.240 nan 0.000 0.453 6 Q N 2.666 122.556 119.800 0.150 0.000 2.271 6 Q HA 0.615 -6.321 4.340 -18.793 0.000 0.258 6 Q C -0.675 175.432 176.000 0.177 0.000 0.936 6 Q CA -0.585 55.338 55.803 0.200 0.000 0.909 6 Q CB 0.776 29.656 28.738 0.237 0.000 1.253 6 Q HN 0.768 nan 8.270 nan 0.000 0.440 7 S N 3.611 119.422 115.700 0.184 0.000 2.569 7 S HA 0.742 -6.064 4.470 -18.793 0.000 0.280 7 S C -2.772 171.912 174.600 0.140 0.000 1.111 7 S CA -1.409 56.876 58.200 0.141 0.000 0.887 7 S CB 2.004 65.270 63.200 0.109 0.000 1.095 7 S HN 0.515 nan 8.310 nan 0.000 0.476 8 P HA 0.310 nan 4.420 nan 0.000 0.282 8 P C 0.729 178.097 177.300 0.113 0.000 1.287 8 P CA -0.580 62.578 63.100 0.097 0.000 0.792 8 P CB 0.743 32.490 31.700 0.080 0.000 1.163 9 S N -1.758 113.999 115.700 0.096 0.000 2.395 9 S HA 0.041 -6.765 4.470 -18.793 0.000 0.225 9 S C 0.742 175.401 174.600 0.098 0.000 1.027 9 S CA 0.801 59.060 58.200 0.098 0.000 0.965 9 S CB -0.834 62.410 63.200 0.073 0.000 0.812 9 S HN 0.524 nan 8.310 nan 0.000 0.482 10 T N 2.848 117.455 114.554 0.087 0.000 2.861 10 T HA 0.639 -6.287 4.350 -18.793 0.000 0.287 10 T C -1.646 173.120 174.700 0.110 0.000 1.003 10 T CA -0.540 61.618 62.100 0.098 0.000 0.977 10 T CB 1.888 70.796 68.868 0.066 0.000 0.996 10 T HN 0.195 nan 8.240 nan 0.000 0.448 11 L N 4.122 125.428 121.223 0.139 0.000 2.372 11 L HA 0.683 -6.253 4.340 -18.793 0.000 0.273 11 L C -0.224 176.755 176.870 0.182 0.000 0.989 11 L CA -0.797 54.122 54.840 0.132 0.000 0.841 11 L CB 1.062 43.183 42.059 0.103 0.000 1.225 11 L HN 0.708 nan 8.230 nan 0.000 0.414 12 S N 4.104 119.912 115.700 0.180 0.000 2.462 12 S HA 1.004 -5.802 4.470 -18.793 0.000 0.294 12 S C -0.203 174.512 174.600 0.192 0.000 1.144 12 S CA -0.015 58.324 58.200 0.231 0.000 1.088 12 S CB 1.608 64.974 63.200 0.277 0.000 1.009 12 S HN 1.232 nan 8.310 nan 0.000 0.484 13 A N 2.606 125.571 122.820 0.242 0.000 2.583 13 A HA 0.876 -6.079 4.320 -18.793 0.000 0.289 13 A C -0.395 177.316 177.584 0.213 0.000 1.151 13 A CA -0.926 51.224 52.037 0.188 0.000 0.695 13 A CB 1.107 20.189 19.000 0.136 0.000 1.290 13 A HN 0.801 nan 8.150 nan 0.000 0.419 14 S N -0.276 115.502 115.700 0.130 0.000 2.651 14 S HA 0.594 -6.212 4.470 -18.793 0.000 0.291 14 S C 0.279 174.941 174.600 0.103 0.000 1.141 14 S CA -0.196 58.067 58.200 0.106 0.000 1.027 14 S CB 1.467 64.684 63.200 0.028 0.000 1.043 14 S HN 1.645 nan 8.310 nan 0.000 0.530 15 V N 0.312 120.243 119.914 0.029 0.000 2.788 15 V HA 0.554 -6.602 4.120 -18.793 0.000 0.307 15 V C 1.278 177.295 176.094 -0.128 0.000 1.069 15 V CA 0.465 62.681 62.300 -0.141 0.000 1.173 15 V CB -0.516 31.017 31.823 -0.484 0.000 0.925 15 V HN 1.394 nan 8.190 nan 0.000 0.492 16 G N 2.331 111.038 108.800 -0.156 0.000 2.217 16 G HA2 -0.205 -7.521 3.960 -18.793 0.000 0.246 16 G HA3 -0.205 -7.521 3.960 -18.793 0.000 0.246 16 G C -0.101 174.731 174.900 -0.113 0.000 0.990 16 G CA 0.227 45.253 45.100 -0.123 0.000 0.627 16 G HN 0.910 nan 8.290 nan 0.000 0.522 17 D N 1.059 121.395 120.400 -0.107 0.000 2.357 17 D HA 0.527 -6.109 4.640 -18.793 0.000 0.242 17 D C 0.494 176.712 176.300 -0.137 0.000 1.153 17 D CA 0.594 54.537 54.000 -0.095 0.000 0.918 17 D CB 0.859 41.623 40.800 -0.060 0.000 1.181 17 D HN 0.075 nan 8.370 nan 0.000 0.435 18 T N 1.255 115.736 114.554 -0.121 0.000 2.767 18 T HA 0.577 -6.349 4.350 -18.793 0.000 0.284 18 T C 0.285 174.903 174.700 -0.135 0.000 0.973 18 T CA -0.560 61.452 62.100 -0.147 0.000 0.996 18 T CB 0.167 68.962 68.868 -0.122 0.000 0.927 18 T HN 0.279 nan 8.240 nan 0.000 0.456 19 I N 0.409 120.874 120.570 -0.175 0.000 2.892 19 I HA 0.876 -6.230 4.170 -18.793 0.000 0.306 19 I C -0.326 175.685 176.117 -0.177 0.000 1.078 19 I CA -1.029 60.180 61.300 -0.151 0.000 1.032 19 I CB 2.688 40.599 38.000 -0.148 0.000 1.229 19 I HN 0.565 nan 8.210 nan 0.000 0.435 20 T N 2.025 116.499 114.554 -0.133 0.000 2.893 20 T HA 0.779 -6.147 4.350 -18.793 0.000 0.291 20 T C -0.652 173.983 174.700 -0.108 0.000 1.028 20 T CA -0.608 61.407 62.100 -0.141 0.000 0.995 20 T CB 1.891 70.706 68.868 -0.088 0.000 1.051 20 T HN 0.581 nan 8.240 nan 0.000 0.470 21 I N 2.332 122.813 120.570 -0.149 0.000 2.545 21 I HA 0.559 -6.546 4.170 -18.793 0.000 0.292 21 I C 0.222 176.384 176.117 0.074 0.000 1.040 21 I CA -0.837 60.434 61.300 -0.048 0.000 1.068 21 I CB 2.659 40.592 38.000 -0.111 0.000 1.251 21 I HN 0.993 nan 8.210 nan 0.000 0.424 22 T N 1.274 115.967 114.554 0.232 0.000 2.924 22 T HA 0.641 -6.285 4.350 -18.793 0.000 0.291 22 T C -0.944 174.021 174.700 0.441 0.000 1.045 22 T CA -0.810 61.494 62.100 0.340 0.000 1.015 22 T CB 1.935 70.920 68.868 0.195 0.000 1.103 22 T HN 0.692 nan 8.240 nan 0.000 0.496 23 c N 2.255 121.115 118.600 0.432 0.000 2.516 23 c HA 0.753 -5.953 4.570 -18.793 0.000 0.338 23 c C -0.428 173.830 174.090 0.279 0.000 1.132 23 c CA -0.650 55.853 56.329 0.290 0.000 1.310 23 c CB 0.495 43.071 42.510 0.111 0.000 1.898 23 c HN 1.175 nan 8.230 nan 0.000 0.452 24 R N 4.436 125.050 120.500 0.189 0.000 2.393 24 R HA 0.745 -6.191 4.340 -18.793 0.000 0.310 24 R C -0.246 176.134 176.300 0.133 0.000 0.968 24 R CA -0.145 56.051 56.100 0.161 0.000 0.867 24 R CB 1.489 31.849 30.300 0.099 0.000 1.124 24 R HN 0.907 nan 8.270 nan 0.000 0.450 25 A N 2.321 125.230 122.820 0.149 0.000 2.327 25 A HA 0.213 -6.743 4.320 -18.793 0.000 0.283 25 A C 1.036 178.644 177.584 0.040 0.000 1.127 25 A CA -0.239 51.841 52.037 0.072 0.000 0.810 25 A CB 0.982 20.017 19.000 0.060 0.000 1.066 25 A HN 0.987 nan 8.150 nan 0.000 0.492 26 S N 1.031 116.742 115.700 0.019 0.000 2.474 26 S HA -0.040 -6.846 4.470 -18.793 0.000 0.235 26 S C 0.604 175.207 174.600 0.004 0.000 0.997 26 S CA 1.112 59.321 58.200 0.015 0.000 0.949 26 S CB -0.487 62.721 63.200 0.015 0.000 0.766 26 S HN 0.961 nan 8.310 nan 0.000 0.517 27 Q N -0.282 119.512 119.800 -0.010 0.000 2.482 27 Q HA 0.579 -6.357 4.340 -18.793 0.000 0.286 27 Q C -0.970 175.017 176.000 -0.023 0.000 1.007 27 Q CA -0.875 54.919 55.803 -0.014 0.000 0.801 27 Q CB 1.123 29.852 28.738 -0.016 0.000 1.455 27 Q HN -0.009 nan 8.270 nan 0.000 0.398 28 S N 0.725 116.419 115.700 -0.011 0.000 2.558 28 S HA 0.120 -6.686 4.470 -18.793 0.000 0.293 28 S C 0.573 175.161 174.600 -0.020 0.000 1.292 28 S CA 0.033 58.233 58.200 -0.001 0.000 1.063 28 S CB -0.239 62.961 63.200 -0.001 0.000 0.831 28 S HN 0.599 nan 8.310 nan 0.000 0.499 29 I N 0.909 121.483 120.570 0.006 0.000 3.621 29 I HA 0.423 -6.682 4.170 -18.793 0.000 0.325 29 I C 0.459 176.602 176.117 0.044 0.000 1.554 29 I CA -0.631 60.639 61.300 -0.050 0.000 1.053 29 I CB -0.090 37.692 38.000 -0.363 0.000 1.302 29 I HN 0.537 nan 8.210 nan 0.000 0.518 30 E N 2.161 122.374 120.200 0.022 0.000 3.289 30 E HA -0.329 -7.255 4.350 -18.793 0.000 0.386 30 E C 0.793 177.373 176.600 -0.034 0.000 1.526 30 E CA 2.555 58.899 56.400 -0.094 0.000 1.519 30 E CB -1.361 28.149 29.700 -0.316 0.000 1.657 30 E HN 0.640 nan 8.360 nan 0.000 0.479 31 T N -2.931 111.428 114.554 -0.325 0.000 3.296 31 T HA 0.399 -6.527 4.350 -18.793 0.000 0.285 31 T C -0.009 174.513 174.700 -0.296 0.000 1.014 31 T CA -0.345 61.663 62.100 -0.154 0.000 0.920 31 T CB -0.895 67.890 68.868 -0.139 0.000 1.143 31 T HN 0.336 nan 8.240 nan 0.000 0.522 32 W N 2.026 123.212 121.300 -0.190 0.000 1.606 32 W HA 0.629 -5.987 4.660 -18.793 0.000 0.455 32 W C -0.224 175.892 176.519 -0.672 0.000 0.711 32 W CA -1.198 55.833 57.345 -0.525 0.000 1.876 32 W CB -0.050 29.149 29.460 -0.436 0.000 1.776 32 W HN 0.268 nan 8.180 nan 0.000 0.229 33 L N 2.048 123.105 121.223 -0.277 0.000 2.455 33 L HA 0.853 -6.083 4.340 -18.793 0.000 0.264 33 L C -0.681 176.213 176.870 0.040 0.000 0.968 33 L CA -0.560 54.090 54.840 -0.317 0.000 0.827 33 L CB 1.503 43.000 42.059 -0.937 0.000 1.317 33 L HN 0.071 nan 8.230 nan 0.000 0.407 34 A N 3.203 126.052 122.820 0.048 0.000 2.413 34 A HA 0.826 -6.130 4.320 -18.793 0.000 0.307 34 A C -2.174 175.274 177.584 -0.227 0.000 1.087 34 A CA -0.435 51.612 52.037 0.017 0.000 0.750 34 A CB 0.985 19.993 19.000 0.013 0.000 1.296 34 A HN 0.720 nan 8.150 nan 0.000 0.423 35 W N 0.195 121.438 121.300 -0.096 0.000 2.702 35 W HA 0.661 -5.956 4.660 -18.794 0.000 0.331 35 W C -1.181 175.227 176.519 -0.184 0.000 1.049 35 W CA -0.022 57.338 57.345 0.025 0.000 1.230 35 W CB 1.610 31.125 29.460 0.092 0.000 1.408 35 W HN 0.622 nan 8.180 nan 0.000 0.492 36 Y N 1.121 121.712 120.300 0.485 0.000 2.485 36 Y HA 0.360 -6.365 4.550 -18.793 0.000 0.345 36 Y C 0.067 176.117 175.900 0.250 0.000 0.998 36 Y CA -1.317 56.974 58.100 0.320 0.000 1.059 36 Y CB 2.036 40.687 38.460 0.317 0.000 1.234 36 Y HN 0.288 nan 8.280 nan 0.000 0.461 37 Q N 2.364 122.292 119.800 0.214 0.000 2.245 37 Q HA 0.422 -6.513 4.340 -18.793 0.000 0.256 37 Q C -1.438 174.536 176.000 -0.043 0.000 0.942 37 Q CA -0.785 54.941 55.803 -0.130 0.000 0.896 37 Q CB 1.712 30.359 28.738 -0.152 0.000 1.272 37 Q HN 0.790 nan 8.270 nan 0.000 0.442 38 Q N 2.812 122.513 119.800 -0.165 0.000 2.271 38 Q HA 0.372 -6.564 4.340 -18.793 0.000 0.268 38 Q C -1.667 174.299 176.000 -0.058 0.000 1.021 38 Q CA -0.554 55.236 55.803 -0.022 0.000 0.802 38 Q CB 1.761 30.584 28.738 0.141 0.000 1.282 38 Q HN 0.515 nan 8.270 nan 0.000 0.431 39 K N 3.115 123.508 120.400 -0.011 0.000 2.123 39 K HA 0.544 -6.411 4.320 -18.793 0.000 0.248 39 K C -2.519 174.099 176.600 0.030 0.000 0.969 39 K CA -2.074 54.221 56.287 0.013 0.000 0.882 39 K CB 1.208 33.725 32.500 0.029 0.000 1.080 39 K HN 0.391 nan 8.250 nan 0.000 0.441 40 P HA 0.006 nan 4.420 nan 0.000 0.267 40 P C 0.293 177.612 177.300 0.032 0.000 1.209 40 P CA 0.697 63.822 63.100 0.042 0.000 0.763 40 P CB 0.501 32.234 31.700 0.055 0.000 0.816 41 G N 1.387 110.202 108.800 0.024 0.000 2.162 41 G HA2 -0.211 -7.526 3.960 -18.793 0.000 0.260 41 G HA3 -0.211 -7.526 3.960 -18.793 0.000 0.260 41 G C 0.165 175.072 174.900 0.011 0.000 0.976 41 G CA 0.022 45.132 45.100 0.016 0.000 0.655 41 G HN 0.494 nan 8.290 nan 0.000 0.533 42 K N -0.085 120.323 120.400 0.013 0.000 2.306 42 K HA 0.834 -6.121 4.320 -18.793 0.000 0.236 42 K C 0.523 177.125 176.600 0.003 0.000 1.013 42 K CA -0.145 56.148 56.287 0.010 0.000 0.857 42 K CB 1.496 34.007 32.500 0.017 0.000 1.214 42 K HN 0.654 nan 8.250 nan 0.000 0.449 43 A N 1.969 124.789 122.820 0.000 0.000 2.425 43 A HA 0.385 -6.570 4.320 -18.793 0.000 0.242 43 A C -2.147 175.445 177.584 0.013 0.000 1.077 43 A CA -0.862 51.170 52.037 -0.008 0.000 0.781 43 A CB -0.659 18.337 19.000 -0.006 0.000 1.020 43 A HN 0.314 nan 8.150 nan 0.000 0.494 44 P HA 0.210 nan 4.420 nan 0.000 0.269 44 P C -0.620 176.766 177.300 0.143 0.000 1.209 44 P CA 0.015 63.160 63.100 0.074 0.000 0.776 44 P CB 0.447 32.123 31.700 -0.040 0.000 0.876 45 K N 2.487 123.016 120.400 0.214 0.000 2.376 45 K HA 0.386 -6.570 4.320 -18.793 0.000 0.257 45 K C -0.963 175.790 176.600 0.255 0.000 0.939 45 K CA -0.997 55.399 56.287 0.181 0.000 0.809 45 K CB 0.800 33.343 32.500 0.071 0.000 1.121 45 K HN 0.256 nan 8.250 nan 0.000 0.425 46 L N 5.874 127.218 121.223 0.202 0.000 2.410 46 L HA 0.154 -6.782 4.340 -18.793 0.000 0.273 46 L C -0.089 176.740 176.870 -0.067 0.000 1.152 46 L CA 0.583 55.387 54.840 -0.060 0.000 0.855 46 L CB 0.480 42.509 42.059 -0.049 0.000 1.129 46 L HN 0.869 nan 8.230 nan 0.000 0.463 47 L N 5.022 126.182 121.223 -0.105 0.000 2.433 47 L HA 0.375 -6.560 4.340 -18.793 0.000 0.200 47 L C 0.148 177.027 176.870 0.014 0.000 1.059 47 L CA 0.141 54.935 54.840 -0.077 0.000 0.835 47 L CB 0.176 42.158 42.059 -0.128 0.000 1.076 47 L HN 0.467 nan 8.230 nan 0.000 0.481 48 I N -0.721 119.896 120.570 0.078 0.000 2.619 48 I HA 0.292 -6.814 4.170 -18.793 0.000 0.292 48 I C -1.309 174.923 176.117 0.191 0.000 1.100 48 I CA -0.831 60.548 61.300 0.130 0.000 1.043 48 I CB 2.437 40.562 38.000 0.208 0.000 1.239 48 I HN -0.036 nan 8.210 nan 0.000 0.420 49 Y N 2.154 122.496 120.300 0.070 0.000 2.669 49 Y HA 0.547 -6.179 4.550 -18.793 0.000 0.335 49 Y C 0.245 176.257 175.900 0.186 0.000 1.116 49 Y CA -2.057 56.110 58.100 0.112 0.000 1.081 49 Y CB 0.862 39.328 38.460 0.010 0.000 1.297 49 Y HN 0.548 nan 8.280 nan 0.000 0.484 50 K N 1.041 121.702 120.400 0.435 0.000 3.012 50 K HA -0.251 -7.207 4.320 -18.793 0.000 0.259 50 K C 0.801 177.439 176.600 0.063 0.000 0.989 50 K CA 0.969 57.380 56.287 0.207 0.000 0.728 50 K CB -1.482 31.095 32.500 0.127 0.000 1.260 50 K HN 1.703 nan 8.250 nan 0.000 0.480 51 A N -2.223 120.668 122.820 0.117 0.000 3.870 51 A HA -0.373 -7.329 4.320 -18.793 0.000 0.246 51 A C 1.222 178.934 177.584 0.213 0.000 0.669 51 A CA 2.844 54.999 52.037 0.197 0.000 1.221 51 A CB -2.048 17.133 19.000 0.302 0.000 1.199 51 A HN 1.322 nan 8.150 nan 0.000 0.685 52 S N -2.506 113.240 115.700 0.076 0.000 2.820 52 S HA 0.409 -6.397 4.470 -18.793 0.000 0.265 52 S C 0.357 174.918 174.600 -0.064 0.000 1.043 52 S CA 1.234 59.456 58.200 0.038 0.000 1.245 52 S CB -0.261 62.958 63.200 0.030 0.000 1.187 52 S HN 2.112 nan 8.310 nan 0.000 0.673 53 T N 2.370 116.801 114.554 -0.204 0.000 2.771 53 T HA 0.639 -6.287 4.350 -18.793 0.000 0.291 53 T C -0.292 174.206 174.700 -0.338 0.000 0.954 53 T CA -0.488 61.412 62.100 -0.333 0.000 1.045 53 T CB 0.259 68.848 68.868 -0.465 0.000 0.917 53 T HN 0.168 nan 8.240 nan 0.000 0.484 54 L N 4.473 125.610 121.223 -0.144 0.000 2.380 54 L HA 0.400 -6.536 4.340 -18.793 0.000 0.273 54 L C 0.810 177.689 176.870 0.015 0.000 1.138 54 L CA 0.161 54.977 54.840 -0.041 0.000 0.832 54 L CB 0.715 42.780 42.059 0.010 0.000 1.124 54 L HN 0.699 nan 8.230 nan 0.000 0.454 55 K N 1.481 121.946 120.400 0.108 0.000 2.326 55 K HA 0.135 -6.821 4.320 -18.793 0.000 0.275 55 K C -0.360 176.296 176.600 0.093 0.000 1.018 55 K CA -0.414 55.983 56.287 0.182 0.000 0.962 55 K CB 0.550 33.140 32.500 0.149 0.000 0.953 55 K HN 0.624 nan 8.250 nan 0.000 0.475 56 T N 2.109 116.718 114.554 0.092 0.000 2.933 56 T HA 0.107 -6.819 4.350 -18.793 0.000 0.306 56 T C 1.099 175.826 174.700 0.044 0.000 1.045 56 T CA 1.077 63.213 62.100 0.059 0.000 1.143 56 T CB 0.483 69.383 68.868 0.054 0.000 1.003 56 T HN 0.894 nan 8.240 nan 0.000 0.540 57 G N 1.956 110.780 108.800 0.040 0.000 2.234 57 G HA2 -0.254 -7.570 3.960 -18.793 0.000 0.235 57 G HA3 -0.254 -7.570 3.960 -18.793 0.000 0.235 57 G C 0.243 175.165 174.900 0.037 0.000 0.997 57 G CA -0.137 44.984 45.100 0.036 0.000 0.623 57 G HN 0.807 nan 8.290 nan 0.000 0.514 58 V N 3.278 123.211 119.914 0.032 0.000 2.521 58 V HA 0.381 -6.775 4.120 -18.793 0.000 0.286 58 V C -1.125 175.027 176.094 0.097 0.000 1.034 58 V CA -0.848 61.465 62.300 0.022 0.000 1.045 58 V CB 0.985 32.789 31.823 -0.031 0.000 0.974 58 V HN 0.207 nan 8.190 nan 0.000 0.480 59 P HA 0.080 nan 4.420 nan 0.000 0.269 59 P C 0.786 178.210 177.300 0.206 0.000 1.209 59 P CA -0.045 63.173 63.100 0.197 0.000 0.776 59 P CB 0.516 32.374 31.700 0.263 0.000 0.876 60 S N 2.452 118.211 115.700 0.098 0.000 2.555 60 S HA -0.141 -6.947 4.470 -18.793 0.000 0.230 60 S C 1.468 176.074 174.600 0.011 0.000 0.978 60 S CA 0.244 58.478 58.200 0.057 0.000 0.934 60 S CB -0.661 62.552 63.200 0.021 0.000 0.766 60 S HN 0.550 nan 8.310 nan 0.000 0.533 61 R N 0.045 120.521 120.500 -0.040 0.000 2.235 61 R HA 0.115 -6.821 4.340 -18.793 0.000 0.213 61 R C -0.422 175.672 176.300 -0.342 0.000 1.059 61 R CA 0.303 56.276 56.100 -0.211 0.000 0.997 61 R CB -0.569 29.545 30.300 -0.311 0.000 0.884 61 R HN 0.415 nan 8.270 nan 0.000 0.462 62 F N 2.211 122.107 119.950 -0.089 0.000 2.410 62 F HA 0.262 -6.488 4.527 -18.794 0.000 0.348 62 F C 0.528 176.265 175.800 -0.105 0.000 1.106 62 F CA -0.167 57.763 58.000 -0.117 0.000 1.163 62 F CB 1.520 40.472 39.000 -0.080 0.000 1.129 62 F HN 0.095 nan 8.300 nan 0.000 0.516 63 S N 1.421 117.130 115.700 0.015 0.000 2.556 63 S HA 0.902 -5.904 4.470 -18.793 0.000 0.271 63 S C -0.766 173.806 174.600 -0.047 0.000 1.135 63 S CA -0.823 57.372 58.200 -0.008 0.000 0.858 63 S CB 1.702 64.882 63.200 -0.033 0.000 1.114 63 S HN 0.936 nan 8.310 nan 0.000 0.468 64 G N 0.433 109.240 108.800 0.012 0.000 2.524 64 G HA2 0.754 -6.562 3.960 -18.793 0.000 0.310 64 G HA3 0.754 -6.562 3.960 -18.793 0.000 0.310 64 G C -0.735 174.234 174.900 0.116 0.000 1.279 64 G CA -0.498 44.650 45.100 0.081 0.000 0.974 64 G HN 1.580 nan 8.290 nan 0.000 0.484 65 S N -0.799 115.005 115.700 0.172 0.000 2.638 65 S HA 0.962 -5.843 4.470 -18.793 0.000 0.274 65 S C -0.102 174.598 174.600 0.167 0.000 1.157 65 S CA -0.156 58.118 58.200 0.122 0.000 0.826 65 S CB 1.770 64.993 63.200 0.039 0.000 1.139 65 S HN 2.617 nan 8.310 nan 0.000 0.474 66 G N -0.010 108.806 108.800 0.027 0.000 2.459 66 G HA2 0.461 -6.855 3.960 -18.793 0.000 0.685 66 G HA3 0.461 -6.855 3.960 -18.793 0.000 0.685 66 G C -0.658 174.070 174.900 -0.286 0.000 1.303 66 G CA -0.121 44.846 45.100 -0.222 0.000 0.907 66 G HN 2.315 nan 8.290 nan 0.000 0.632 67 S N -0.660 114.713 115.700 -0.545 0.000 2.567 67 S HA 0.999 -5.806 4.470 -18.793 0.000 0.270 67 S C 0.877 175.251 174.600 -0.377 0.000 1.152 67 S CA 0.716 58.727 58.200 -0.315 0.000 0.835 67 S CB 1.417 64.553 63.200 -0.106 0.000 1.115 67 S HN 3.114 nan 8.310 nan 0.000 0.459 68 G N 1.568 110.309 108.800 -0.098 0.000 3.127 68 G HA2 -0.283 -7.598 3.960 -18.793 0.000 0.280 68 G HA3 -0.283 -7.598 3.960 -18.793 0.000 0.280 68 G C 0.820 175.715 174.900 -0.009 0.000 1.491 68 G CA 1.167 46.228 45.100 -0.064 0.000 1.029 68 G HN 2.230 nan 8.290 nan 0.000 0.582 69 T N -1.281 113.188 114.554 -0.141 0.000 2.975 69 T HA 0.532 -6.394 4.350 -18.793 0.000 0.261 69 T C 0.403 175.041 174.700 -0.104 0.000 0.984 69 T CA 1.111 63.202 62.100 -0.015 0.000 0.911 69 T CB 0.837 69.700 68.868 -0.010 0.000 1.127 69 T HN 0.659 nan 8.240 nan 0.000 0.514 70 E N 0.570 120.497 120.200 -0.455 0.000 2.210 70 E HA 0.637 -6.288 4.350 -18.793 0.000 0.266 70 E C -1.731 174.481 176.600 -0.647 0.000 0.883 70 E CA -0.796 55.411 56.400 -0.321 0.000 0.761 70 E CB 1.770 31.368 29.700 -0.169 0.000 1.156 70 E HN 0.279 nan 8.360 nan 0.000 0.412 71 F N 0.455 120.478 119.950 0.121 0.000 2.578 71 F HA 0.492 -6.257 4.527 -18.793 0.000 0.311 71 F C -0.045 175.961 175.800 0.343 0.000 1.094 71 F CA -0.674 57.457 58.000 0.218 0.000 0.923 71 F CB 2.603 41.729 39.000 0.210 0.000 1.230 71 F HN 0.162 nan 8.300 nan 0.000 0.450 72 T N 3.218 118.058 114.554 0.477 0.000 2.916 72 T HA 0.531 -6.395 4.350 -18.793 0.000 0.298 72 T C -1.676 173.035 174.700 0.020 0.000 1.031 72 T CA -0.495 61.755 62.100 0.252 0.000 0.993 72 T CB 1.840 70.755 68.868 0.077 0.000 1.045 72 T HN 0.464 nan 8.240 nan 0.000 0.454 73 L N 3.203 124.129 121.223 -0.495 0.000 2.296 73 L HA 0.730 -6.206 4.340 -18.793 0.000 0.286 73 L C -0.454 176.131 176.870 -0.475 0.000 1.023 73 L CA 0.244 54.577 54.840 -0.846 0.000 0.812 73 L CB 1.335 42.317 42.059 -1.795 0.000 1.223 73 L HN 0.622 nan 8.230 nan 0.000 0.421 74 T N 6.497 120.849 114.554 -0.337 0.000 2.807 74 T HA 0.604 -6.322 4.350 -18.793 0.000 0.279 74 T C -0.246 174.257 174.700 -0.328 0.000 0.993 74 T CA -0.134 61.801 62.100 -0.275 0.000 0.970 74 T CB 0.925 69.682 68.868 -0.185 0.000 0.950 74 T HN 0.445 nan 8.240 nan 0.000 0.441 75 I N 2.441 122.775 120.570 -0.393 0.000 2.354 75 I HA 0.292 -6.814 4.170 -18.793 0.000 0.286 75 I C 0.160 176.043 176.117 -0.391 0.000 1.007 75 I CA -0.635 60.342 61.300 -0.537 0.000 1.167 75 I CB 1.539 39.125 38.000 -0.689 0.000 1.320 75 I HN 0.493 nan 8.210 nan 0.000 0.458 76 S N 5.060 120.552 115.700 -0.347 0.000 2.592 76 S HA 0.538 -6.268 4.470 -18.793 0.000 0.305 76 S C 0.604 175.065 174.600 -0.232 0.000 1.118 76 S CA -0.457 57.599 58.200 -0.240 0.000 1.075 76 S CB 0.649 63.742 63.200 -0.179 0.000 1.107 76 S HN 1.055 nan 8.310 nan 0.000 0.503 77 G N 2.587 111.252 108.800 -0.224 0.000 3.030 77 G HA2 -0.155 -7.471 3.960 -18.793 0.000 0.233 77 G HA3 -0.155 -7.471 3.960 -18.793 0.000 0.233 77 G C -0.521 174.229 174.900 -0.250 0.000 1.091 77 G CA -1.055 43.927 45.100 -0.197 0.000 1.113 77 G HN 0.540 nan 8.290 nan 0.000 0.556 78 L N 0.747 121.800 121.223 -0.284 0.000 2.578 78 L HA 0.257 -6.679 4.340 -18.793 0.000 0.279 78 L C 1.005 177.684 176.870 -0.319 0.000 1.227 78 L CA 0.907 55.525 54.840 -0.369 0.000 0.900 78 L CB 0.366 42.172 42.059 -0.423 0.000 1.144 78 L HN 0.637 nan 8.230 nan 0.000 0.496 79 Q N 3.274 122.899 119.800 -0.292 0.000 2.297 79 Q HA 0.246 -6.690 4.340 -18.793 0.000 0.269 79 Q C 0.793 176.736 176.000 -0.095 0.000 1.051 79 Q CA -0.705 54.988 55.803 -0.184 0.000 0.869 79 Q CB 0.986 29.692 28.738 -0.054 0.000 1.346 79 Q HN 0.502 nan 8.270 nan 0.000 0.457 80 F N 0.732 120.790 119.950 0.181 0.000 2.154 80 F HA -0.269 -7.018 4.527 -18.793 0.000 0.301 80 F C 1.880 177.855 175.800 0.292 0.000 1.087 80 F CA 1.680 59.882 58.000 0.337 0.000 1.274 80 F CB 0.032 39.157 39.000 0.207 0.000 1.009 80 F HN 0.709 nan 8.300 nan 0.000 0.485 81 D N 0.010 120.607 120.400 0.330 0.000 2.311 81 D HA -0.165 -6.801 4.640 -18.793 0.000 0.212 81 D C 1.362 177.792 176.300 0.217 0.000 0.972 81 D CA 1.203 55.346 54.000 0.240 0.000 0.887 81 D CB -0.198 40.712 40.800 0.184 0.000 0.915 81 D HN 0.170 nan 8.370 nan 0.000 0.497 82 D N -0.940 119.539 120.400 0.130 0.000 2.349 82 D HA -0.023 -6.659 4.640 -18.793 0.000 0.215 82 D C -0.089 176.262 176.300 0.085 0.000 1.016 82 D CA 0.063 54.133 54.000 0.116 0.000 0.870 82 D CB -0.174 40.568 40.800 -0.098 0.000 0.917 82 D HN 0.269 nan 8.370 nan 0.000 0.524 83 F N 1.268 121.353 119.950 0.225 0.000 2.502 83 F HA 0.413 -6.336 4.527 -18.793 0.000 0.371 83 F C 0.950 176.851 175.800 0.169 0.000 1.083 83 F CA -0.168 57.960 58.000 0.212 0.000 1.174 83 F CB 0.639 39.751 39.000 0.186 0.000 1.096 83 F HN -0.152 nan 8.300 nan 0.000 0.545 84 A N 1.930 124.921 122.820 0.285 0.000 2.456 84 A HA 0.633 -6.323 4.320 -18.793 0.000 0.294 84 A C -0.948 176.612 177.584 -0.039 0.000 1.057 84 A CA -0.916 51.145 52.037 0.041 0.000 0.623 84 A CB 0.511 19.407 19.000 -0.174 0.000 1.338 84 A HN 0.368 nan 8.150 nan 0.000 0.464 85 T N 0.774 115.206 114.554 -0.203 0.000 2.875 85 T HA 0.634 -6.292 4.350 -18.793 0.000 0.284 85 T C -1.376 172.973 174.700 -0.585 0.000 0.995 85 T CA 0.435 62.393 62.100 -0.237 0.000 1.060 85 T CB 0.254 68.996 68.868 -0.212 0.000 0.967 85 T HN 0.347 nan 8.240 nan 0.000 0.476 86 Y N 2.006 122.235 120.300 -0.119 0.000 2.364 86 Y HA 0.410 -6.315 4.550 -18.793 0.000 0.340 86 Y C 0.574 176.502 175.900 0.048 0.000 0.975 86 Y CA -0.965 57.149 58.100 0.024 0.000 1.089 86 Y CB 1.296 39.849 38.460 0.155 0.000 1.192 86 Y HN 0.587 nan 8.280 nan 0.000 0.454 87 H N 1.922 121.321 119.070 0.548 0.000 2.529 87 H HA 0.422 -6.299 4.556 -18.794 0.000 0.348 87 H C -0.444 175.188 175.328 0.507 0.000 1.079 87 H CA -1.079 55.256 56.048 0.479 0.000 1.198 87 H CB 1.387 31.372 29.762 0.373 0.000 1.521 87 H HN 0.877 nan 8.280 nan 0.000 0.514 88 c N 2.421 121.199 118.600 0.296 0.000 2.382 88 c HA 0.682 -6.023 4.570 -18.793 0.000 0.363 88 c C 0.129 174.210 174.090 -0.015 0.000 1.213 88 c CA -0.640 55.516 56.329 -0.288 0.000 2.363 88 c CB 1.035 42.974 42.510 -0.953 0.000 2.397 88 c HN 0.856 nan 8.230 nan 0.000 0.573 89 Q N 0.898 120.604 119.800 -0.155 0.000 2.284 89 Q HA 0.290 -6.646 4.340 -18.793 0.000 0.269 89 Q C -1.637 174.262 176.000 -0.168 0.000 1.026 89 Q CA -0.251 55.411 55.803 -0.234 0.000 0.831 89 Q CB 1.481 30.084 28.738 -0.226 0.000 1.322 89 Q HN 1.025 nan 8.270 nan 0.000 0.419 90 H N 3.658 122.556 119.070 -0.287 0.000 2.620 90 H HA 0.361 -6.359 4.556 -18.793 0.000 0.313 90 H C -1.695 173.519 175.328 -0.189 0.000 1.075 90 H CA 0.056 55.943 56.048 -0.267 0.000 1.397 90 H CB 0.281 29.911 29.762 -0.220 0.000 1.446 90 H HN 0.494 nan 8.280 nan 0.000 0.493 91 Y N 2.905 122.823 120.300 -0.637 0.000 2.364 91 Y HA 0.801 -5.926 4.550 -18.793 0.000 0.340 91 Y C -0.845 174.594 175.900 -0.768 0.000 0.975 91 Y CA -1.030 56.707 58.100 -0.605 0.000 1.089 91 Y CB 0.719 38.993 38.460 -0.310 0.000 1.192 91 Y HN 0.777 nan 8.280 nan 0.000 0.454 92 A N 2.165 124.642 122.820 -0.572 0.000 2.414 92 A HA 0.710 -6.246 4.320 -18.793 0.000 0.278 92 A C 1.308 178.674 177.584 -0.363 0.000 1.228 92 A CA -0.544 51.196 52.037 -0.495 0.000 0.857 92 A CB 0.532 19.346 19.000 -0.309 0.000 1.389 92 A HN 1.148 nan 8.150 nan 0.000 0.452 93 G N -1.819 106.747 108.800 -0.391 0.000 2.432 93 G HA2 -0.048 -7.364 3.960 -18.793 0.000 0.219 93 G HA3 -0.048 -7.364 3.960 -18.793 0.000 0.219 93 G C 0.828 175.364 174.900 -0.606 0.000 1.135 93 G CA 1.805 46.583 45.100 -0.536 0.000 0.767 93 G HN 0.626 nan 8.290 nan 0.000 0.550 94 Y N 0.238 120.471 120.300 -0.112 0.000 2.664 94 Y HA 0.266 -6.460 4.550 -18.793 0.000 0.278 94 Y C 1.785 177.636 175.900 -0.082 0.000 1.130 94 Y CA 0.043 58.094 58.100 -0.082 0.000 1.260 94 Y CB 0.118 38.543 38.460 -0.060 0.000 1.369 94 Y HN 0.238 nan 8.280 nan 0.000 0.499 95 S N 0.234 115.962 115.700 0.048 0.000 2.759 95 S HA 0.931 -5.875 4.470 -18.793 0.000 0.310 95 S C -0.422 174.116 174.600 -0.104 0.000 1.123 95 S CA -0.190 58.007 58.200 -0.005 0.000 0.959 95 S CB 2.193 65.404 63.200 0.019 0.000 1.172 95 S HN 0.271 nan 8.310 nan 0.000 0.539 96 A N -0.220 122.535 122.820 -0.108 0.000 2.593 96 A HA 0.882 -6.074 4.320 -18.793 0.000 0.290 96 A C -0.580 176.899 177.584 -0.174 0.000 1.126 96 A CA -0.637 51.270 52.037 -0.217 0.000 0.695 96 A CB 1.377 20.220 19.000 -0.262 0.000 1.290 96 A HN 1.199 nan 8.150 nan 0.000 0.414 97 T N -0.196 114.197 114.554 -0.268 0.000 2.956 97 T HA 0.654 -6.271 4.350 -18.793 0.000 0.312 97 T C -1.780 172.748 174.700 -0.286 0.000 1.151 97 T CA -0.248 61.771 62.100 -0.136 0.000 1.024 97 T CB 0.358 69.230 68.868 0.007 0.000 1.140 97 T HN 0.472 nan 8.240 nan 0.000 0.473 98 F N 1.793 121.745 119.950 0.005 0.000 2.470 98 F HA 0.695 -6.053 4.527 -18.792 0.000 0.329 98 F C 1.354 177.176 175.800 0.036 0.000 1.072 98 F CA -0.371 57.635 58.000 0.009 0.000 0.989 98 F CB 1.522 40.497 39.000 -0.041 0.000 1.193 98 F HN 0.745 nan 8.300 nan 0.000 0.481 99 G N 0.371 109.310 108.800 0.232 0.000 2.611 99 G HA2 0.185 -7.131 3.960 -18.793 0.000 0.273 99 G HA3 0.185 -7.131 3.960 -18.793 0.000 0.273 99 G C 0.098 175.143 174.900 0.242 0.000 1.305 99 G CA -0.425 44.793 45.100 0.197 0.000 1.010 99 G HN 0.744 nan 8.290 nan 0.000 0.509 100 Q N -0.546 119.375 119.800 0.202 0.000 2.403 100 Q HA 0.336 -6.600 4.340 -18.793 0.000 0.203 100 Q C 1.041 177.181 176.000 0.234 0.000 0.932 100 Q CA 0.525 56.438 55.803 0.184 0.000 0.945 100 Q CB 0.378 29.195 28.738 0.132 0.000 1.045 100 Q HN 1.031 nan 8.270 nan 0.000 0.511 101 G N 0.189 109.171 108.800 0.304 0.000 2.692 101 G HA2 -0.159 -7.475 3.960 -18.793 0.000 0.686 101 G HA3 -0.159 -7.475 3.960 -18.793 0.000 0.686 101 G C -0.626 174.391 174.900 0.194 0.000 1.243 101 G CA -0.790 44.478 45.100 0.280 0.000 0.782 101 G HN 0.014 nan 8.290 nan 0.000 0.625 102 T N 1.594 116.254 114.554 0.176 0.000 2.847 102 T HA 0.541 -6.385 4.350 -18.793 0.000 0.291 102 T C 0.415 175.220 174.700 0.176 0.000 0.998 102 T CA -0.606 61.608 62.100 0.189 0.000 0.967 102 T CB 1.365 70.374 68.868 0.235 0.000 0.954 102 T HN 0.698 nan 8.240 nan 0.000 0.441 103 R N 3.081 123.670 120.500 0.148 0.000 2.216 103 R HA 0.489 -6.446 4.340 -18.793 0.000 0.332 103 R C -0.812 175.621 176.300 0.220 0.000 1.056 103 R CA -0.328 55.868 56.100 0.160 0.000 0.901 103 R CB 0.361 30.735 30.300 0.124 0.000 1.039 103 R HN 0.389 nan 8.270 nan 0.000 0.456 104 V N 5.855 125.946 119.914 0.296 0.000 2.383 104 V HA 0.200 -6.955 4.120 -18.793 0.000 0.275 104 V C 0.052 176.438 176.094 0.487 0.000 1.036 104 V CA -0.254 62.253 62.300 0.344 0.000 0.889 104 V CB 1.100 33.112 31.823 0.315 0.000 0.985 104 V HN 0.861 nan 8.190 nan 0.000 0.459 105 E N 5.093 125.577 120.200 0.474 0.000 2.410 105 E HA 0.663 -6.262 4.350 -18.793 0.000 0.269 105 E C -1.078 175.657 176.600 0.225 0.000 0.937 105 E CA -1.141 55.491 56.400 0.386 0.000 0.793 105 E CB 2.192 32.098 29.700 0.343 0.000 1.314 105 E HN 0.446 nan 8.360 nan 0.000 0.447 106 I N 1.533 121.966 120.570 -0.228 0.000 2.416 106 I HA 0.152 -6.954 4.170 -18.793 0.000 0.288 106 I C 0.488 176.561 176.117 -0.074 0.000 1.051 106 I CA -0.418 60.651 61.300 -0.385 0.000 1.375 106 I CB 0.619 38.289 38.000 -0.550 0.000 1.407 106 I HN 0.452 nan 8.210 nan 0.000 0.516 107 K N 7.251 127.642 120.400 -0.014 0.000 2.270 107 K HA 0.456 -6.500 4.320 -18.793 0.000 0.276 107 K C -0.335 176.129 176.600 -0.226 0.000 1.023 107 K CA -0.309 55.970 56.287 -0.013 0.000 0.955 107 K CB 0.793 33.328 32.500 0.059 0.000 0.975 107 K HN 0.720 nan 8.250 nan 0.000 0.471 108 R N -0.179 120.031 120.500 -0.484 0.000 2.762 108 R HA 0.304 -6.632 4.340 -18.793 0.000 0.271 108 R C -1.040 175.025 176.300 -0.392 0.000 1.038 108 R CA -1.046 54.774 56.100 -0.467 0.000 0.906 108 R CB 0.234 30.189 30.300 -0.575 0.000 1.259 108 R HN 0.596 nan 8.270 nan 0.000 0.457 109 T N -1.063 113.370 114.554 -0.202 0.000 2.868 109 T HA 0.318 -6.608 4.350 -18.793 0.000 0.292 109 T C 0.593 175.349 174.700 0.094 0.000 1.028 109 T CA -0.798 61.286 62.100 -0.027 0.000 1.059 109 T CB 0.992 69.861 68.868 0.002 0.000 0.991 109 T HN 0.313 nan 8.240 nan 0.000 0.531 110 V N 1.692 121.744 119.914 0.229 0.000 2.673 110 V HA 0.424 -6.732 4.120 -18.793 0.000 0.303 110 V C 0.731 176.987 176.094 0.269 0.000 1.046 110 V CA 0.207 62.718 62.300 0.352 0.000 1.126 110 V CB -0.061 31.917 31.823 0.259 0.000 0.934 110 V HN 1.224 nan 8.190 nan 0.000 0.487 111 A N 4.940 127.962 122.820 0.336 0.000 2.357 111 A HA 0.811 -6.145 4.320 -18.793 0.000 0.295 111 A C 0.073 177.746 177.584 0.148 0.000 1.121 111 A CA -0.191 51.969 52.037 0.207 0.000 0.742 111 A CB 1.096 20.200 19.000 0.174 0.000 1.181 111 A HN 1.305 nan 8.150 nan 0.000 0.454 112 A N 4.265 127.131 122.820 0.077 0.000 2.445 112 A HA 0.618 -6.338 4.320 -18.793 0.000 0.242 112 A C -2.203 175.333 177.584 -0.080 0.000 1.075 112 A CA -0.989 51.009 52.037 -0.066 0.000 0.777 112 A CB -0.463 18.542 19.000 0.009 0.000 1.013 112 A HN 0.593 nan 8.150 nan 0.000 0.493 113 P HA 0.142 nan 4.420 nan 0.000 0.271 113 P C -0.512 176.756 177.300 -0.054 0.000 1.216 113 P CA 0.036 63.103 63.100 -0.054 0.000 0.776 113 P CB 0.653 32.178 31.700 -0.291 0.000 0.881 114 S N 1.410 117.121 115.700 0.018 0.000 2.489 114 S HA 0.346 -6.460 4.470 -18.793 0.000 0.277 114 S C 0.163 174.632 174.600 -0.220 0.000 1.230 114 S CA -0.550 57.585 58.200 -0.108 0.000 1.053 114 S CB 0.490 63.716 63.200 0.044 0.000 0.955 114 S HN 0.193 nan 8.310 nan 0.000 0.488 115 V N 4.455 124.062 119.914 -0.512 0.000 2.513 115 V HA 0.624 -6.531 4.120 -18.793 0.000 0.299 115 V C -0.960 174.723 176.094 -0.684 0.000 1.035 115 V CA -0.585 61.484 62.300 -0.385 0.000 0.889 115 V CB 1.003 32.669 31.823 -0.263 0.000 0.988 115 V HN 0.800 nan 8.190 nan 0.000 0.440 116 F N 4.092 123.986 119.950 -0.093 0.000 2.569 116 F HA 0.630 -6.125 4.527 -18.803 0.000 0.312 116 F C -0.280 175.329 175.800 -0.319 0.000 1.109 116 F CA -0.489 57.371 58.000 -0.233 0.000 0.919 116 F CB 1.936 40.769 39.000 -0.278 0.000 1.211 116 F HN 0.320 nan 8.300 nan 0.000 0.446 117 I N 2.775 123.227 120.570 -0.197 0.000 2.493 117 I HA 0.605 -6.501 4.170 -18.793 0.000 0.298 117 I C -1.615 174.322 176.117 -0.300 0.000 0.998 117 I CA -0.695 60.562 61.300 -0.071 0.000 1.137 117 I CB 1.287 39.398 38.000 0.185 0.000 1.310 117 I HN 0.455 nan 8.210 nan 0.000 0.445 118 F N 6.857 126.965 119.950 0.264 0.000 2.518 118 F HA 0.543 -6.216 4.527 -18.810 0.000 0.323 118 F C -2.279 173.519 175.800 -0.003 0.000 1.129 118 F CA -2.335 55.719 58.000 0.090 0.000 0.920 118 F CB 1.208 40.246 39.000 0.062 0.000 1.160 118 F HN 0.253 nan 8.300 nan 0.000 0.440 119 P HA 0.186 nan 4.420 nan 0.000 0.274 119 P C -2.510 174.678 177.300 -0.186 0.000 1.237 119 P CA -1.244 61.541 63.100 -0.525 0.000 0.793 119 P CB -0.080 31.108 31.700 -0.853 0.000 0.977 120 P HA 0.025 nan 4.420 nan 0.000 0.272 120 P C -0.193 177.001 177.300 -0.177 0.000 1.223 120 P CA 0.049 63.011 63.100 -0.231 0.000 0.784 120 P CB 0.297 31.733 31.700 -0.440 0.000 0.923 121 S N 0.698 116.319 115.700 -0.131 0.000 2.592 121 S HA 0.107 -6.698 4.470 -18.793 0.000 0.271 121 S C 0.829 175.377 174.600 -0.087 0.000 1.326 121 S CA -0.320 57.824 58.200 -0.094 0.000 1.024 121 S CB 0.398 63.552 63.200 -0.077 0.000 0.921 121 S HN 0.305 nan 8.310 nan 0.000 0.527 122 D N 0.982 121.349 120.400 -0.055 0.000 2.117 122 D HA -0.127 -6.763 4.640 -18.793 0.000 0.197 122 D C 1.768 178.046 176.300 -0.037 0.000 0.987 122 D CA 1.584 55.564 54.000 -0.033 0.000 0.829 122 D CB -0.390 40.401 40.800 -0.013 0.000 0.961 122 D HN 0.873 nan 8.370 nan 0.000 0.460 123 E N 0.614 120.790 120.200 -0.040 0.000 2.033 123 E HA -0.288 -7.214 4.350 -18.793 0.000 0.199 123 E C 2.022 178.593 176.600 -0.047 0.000 1.011 123 E CA 1.389 57.767 56.400 -0.038 0.000 0.815 123 E CB -0.071 29.606 29.700 -0.038 0.000 0.755 123 E HN 0.274 nan 8.360 nan 0.000 0.451 124 Q N 0.137 119.898 119.800 -0.065 0.000 2.096 124 Q HA -0.210 -7.146 4.340 -18.793 0.000 0.204 124 Q C 2.455 178.405 176.000 -0.083 0.000 0.982 124 Q CA 1.475 57.232 55.803 -0.077 0.000 0.850 124 Q CB -0.147 28.532 28.738 -0.098 0.000 0.901 124 Q HN 0.335 nan 8.270 nan 0.000 0.422 125 L N 1.228 122.393 121.223 -0.097 0.000 2.127 125 L HA -0.181 -7.117 4.340 -18.793 0.000 0.211 125 L C 2.357 179.206 176.870 -0.035 0.000 1.089 125 L CA 1.721 56.509 54.840 -0.087 0.000 0.757 125 L CB -0.307 41.706 42.059 -0.077 0.000 0.899 125 L HN 0.128 nan 8.230 nan 0.000 0.434 126 K N -1.090 119.294 120.400 -0.027 0.000 2.211 126 K HA -0.122 -7.077 4.320 -18.793 0.000 0.203 126 K C 2.029 178.619 176.600 -0.016 0.000 1.050 126 K CA 1.274 57.553 56.287 -0.013 0.000 0.945 126 K CB -0.007 32.486 32.500 -0.012 0.000 0.732 126 K HN 0.533 nan 8.250 nan 0.000 0.451 127 S N -1.538 114.146 115.700 -0.027 0.000 2.562 127 S HA 0.096 -6.710 4.470 -18.793 0.000 0.221 127 S C 1.209 175.795 174.600 -0.023 0.000 0.975 127 S CA 0.540 58.726 58.200 -0.025 0.000 0.918 127 S CB 0.555 63.737 63.200 -0.030 0.000 0.772 127 S HN 0.442 nan 8.310 nan 0.000 0.531 128 G N -0.500 108.286 108.800 -0.024 0.000 2.192 128 G HA2 -0.103 -7.419 3.960 -18.793 0.000 0.193 128 G HA3 -0.103 -7.419 3.960 -18.793 0.000 0.193 128 G C 0.031 174.916 174.900 -0.024 0.000 0.999 128 G CA -0.066 45.025 45.100 -0.014 0.000 0.659 128 G HN 0.622 nan 8.290 nan 0.000 0.503 129 T N 0.354 114.877 114.554 -0.052 0.000 2.893 129 T HA 0.749 -6.177 4.350 -18.793 0.000 0.293 129 T C -0.326 174.286 174.700 -0.146 0.000 1.027 129 T CA 0.364 62.419 62.100 -0.074 0.000 0.988 129 T CB 1.990 70.820 68.868 -0.064 0.000 1.043 129 T HN 1.408 nan 8.240 nan 0.000 0.461 130 A N 2.056 124.760 122.820 -0.194 0.000 2.291 130 A HA 0.690 -6.265 4.320 -18.793 0.000 0.311 130 A C -0.022 177.403 177.584 -0.266 0.000 1.224 130 A CA -0.648 51.165 52.037 -0.372 0.000 0.821 130 A CB 0.650 19.202 19.000 -0.747 0.000 1.172 130 A HN 0.652 nan 8.150 nan 0.000 0.494 131 S N 1.597 117.165 115.700 -0.221 0.000 2.422 131 S HA 0.449 -6.357 4.470 -18.793 0.000 0.298 131 S C 0.016 174.539 174.600 -0.128 0.000 1.118 131 S CA -0.417 57.691 58.200 -0.153 0.000 1.083 131 S CB 0.805 63.948 63.200 -0.095 0.000 0.971 131 S HN 0.560 nan 8.310 nan 0.000 0.478 132 V N 4.300 124.138 119.914 -0.126 0.000 2.427 132 V HA 0.494 -6.662 4.120 -18.793 0.000 0.286 132 V C -0.063 176.145 176.094 0.191 0.000 1.034 132 V CA -0.686 61.640 62.300 0.042 0.000 0.893 132 V CB 1.430 33.263 31.823 0.017 0.000 0.982 132 V HN 0.588 nan 8.190 nan 0.000 0.452 133 V N 3.741 123.923 119.914 0.446 0.000 2.487 133 V HA 0.391 -6.765 4.120 -18.793 0.000 0.298 133 V C -0.290 176.215 176.094 0.685 0.000 1.028 133 V CA -0.455 62.163 62.300 0.530 0.000 0.860 133 V CB 1.818 33.865 31.823 0.374 0.000 0.991 133 V HN 1.034 nan 8.190 nan 0.000 0.427 134 c N 6.892 125.861 118.600 0.615 0.000 2.322 134 c HA 0.787 -5.919 4.570 -18.793 0.000 0.324 134 c C -0.464 173.809 174.090 0.304 0.000 1.284 134 c CA -0.607 55.915 56.329 0.321 0.000 1.606 134 c CB 0.455 42.927 42.510 -0.063 0.000 2.251 134 c HN 0.831 nan 8.230 nan 0.000 0.502 135 L N 6.939 128.359 121.223 0.329 0.000 2.313 135 L HA 0.753 -6.183 4.340 -18.793 0.000 0.283 135 L C -1.257 175.787 176.870 0.290 0.000 1.013 135 L CA -0.094 54.962 54.840 0.360 0.000 0.816 135 L CB 1.268 43.632 42.059 0.508 0.000 1.236 135 L HN 0.545 nan 8.230 nan 0.000 0.419 136 L N 5.260 126.635 121.223 0.253 0.000 2.295 136 L HA 0.513 -6.423 4.340 -18.793 0.000 0.281 136 L C -0.337 176.786 176.870 0.422 0.000 1.018 136 L CA -0.080 54.884 54.840 0.207 0.000 0.841 136 L CB 0.852 42.907 42.059 -0.007 0.000 1.218 136 L HN 0.617 nan 8.230 nan 0.000 0.424 137 N N 2.792 121.726 118.700 0.391 0.000 2.400 137 N HA 0.383 -6.153 4.740 -18.793 0.000 0.288 137 N C -0.547 175.154 175.510 0.318 0.000 1.024 137 N CA -0.209 53.057 53.050 0.359 0.000 0.894 137 N CB 0.725 39.430 38.487 0.364 0.000 1.173 137 N HN 0.384 nan 8.380 nan 0.000 0.487 138 N N 1.453 120.263 118.700 0.184 0.000 2.699 138 N HA -0.209 -6.745 4.740 -18.793 0.000 0.257 138 N C -1.379 174.207 175.510 0.126 0.000 1.077 138 N CA 0.821 53.913 53.050 0.070 0.000 0.702 138 N CB -1.621 36.912 38.487 0.077 0.000 0.886 138 N HN 0.481 nan 8.380 nan 0.000 0.549 139 F N -1.429 118.571 119.950 0.084 0.000 2.594 139 F HA 0.865 -5.881 4.527 -18.788 0.000 0.335 139 F C -0.322 175.646 175.800 0.279 0.000 1.058 139 F CA -1.400 56.622 58.000 0.036 0.000 0.981 139 F CB 1.385 40.248 39.000 -0.229 0.000 1.289 139 F HN 0.049 nan 8.300 nan 0.000 0.490 140 Y N 1.528 122.046 120.300 0.364 0.000 2.409 140 Y HA 0.456 -6.269 4.550 -18.793 0.000 0.321 140 Y C -3.059 173.150 175.900 0.515 0.000 1.209 140 Y CA -2.028 56.318 58.100 0.410 0.000 1.086 140 Y CB 2.043 40.628 38.460 0.209 0.000 1.320 140 Y HN 0.517 nan 8.280 nan 0.000 0.440 141 P HA 0.209 nan 4.420 nan 0.000 0.297 141 P C 0.168 177.483 177.300 0.024 0.000 1.303 141 P CA -0.108 62.632 63.100 -0.600 0.000 0.753 141 P CB 1.075 32.438 31.700 -0.562 0.000 1.281 142 R N -0.584 119.757 120.500 -0.264 0.000 2.193 142 R HA -0.026 -6.962 4.340 -18.793 0.000 0.213 142 R C -0.074 176.294 176.300 0.115 0.000 1.055 142 R CA 0.709 56.608 56.100 -0.336 0.000 0.995 142 R CB -0.156 29.573 30.300 -0.952 0.000 0.893 142 R HN 0.459 nan 8.270 nan 0.000 0.459 143 E N 0.376 120.592 120.200 0.027 0.000 2.324 143 E HA 0.278 -6.648 4.350 -18.793 0.000 0.271 143 E C -0.858 175.769 176.600 0.045 0.000 1.028 143 E CA 0.136 56.542 56.400 0.010 0.000 0.890 143 E CB 1.482 31.140 29.700 -0.070 0.000 1.004 143 E HN 0.315 nan 8.360 nan 0.000 0.431 144 A N 3.382 126.201 122.820 -0.002 0.000 2.594 144 A HA 0.731 -6.225 4.320 -18.793 0.000 0.291 144 A C -1.200 176.334 177.584 -0.083 0.000 1.105 144 A CA -0.859 51.122 52.037 -0.093 0.000 0.694 144 A CB 1.613 20.395 19.000 -0.365 0.000 1.291 144 A HN 0.439 nan 8.150 nan 0.000 0.410 145 K N 0.571 120.912 120.400 -0.098 0.000 2.443 145 K HA 0.669 -6.286 4.320 -18.793 0.000 0.252 145 K C -1.774 174.763 176.600 -0.105 0.000 0.933 145 K CA -0.423 55.820 56.287 -0.074 0.000 0.792 145 K CB 2.059 34.525 32.500 -0.057 0.000 1.185 145 K HN 0.513 nan 8.250 nan 0.000 0.425 146 V N 4.125 123.984 119.914 -0.091 0.000 2.459 146 V HA 0.387 -6.769 4.120 -18.793 0.000 0.295 146 V C -0.601 175.415 176.094 -0.130 0.000 1.029 146 V CA -0.739 61.466 62.300 -0.159 0.000 0.874 146 V CB 1.560 33.284 31.823 -0.164 0.000 0.985 146 V HN 0.782 nan 8.190 nan 0.000 0.438 147 Q N 2.585 122.268 119.800 -0.194 0.000 2.365 147 Q HA 0.448 -6.487 4.340 -18.793 0.000 0.269 147 Q C -1.660 174.225 176.000 -0.191 0.000 1.061 147 Q CA -0.550 55.193 55.803 -0.099 0.000 0.816 147 Q CB 2.918 31.623 28.738 -0.055 0.000 1.325 147 Q HN 0.718 nan 8.270 nan 0.000 0.446 148 W N 1.983 123.284 121.300 0.002 0.000 2.469 148 W HA 0.411 5.146 4.660 0.125 0.000 0.320 148 W C -0.048 176.450 176.519 -0.035 0.000 1.086 148 W CA -0.405 56.942 57.345 0.004 0.000 1.211 148 W CB 1.186 30.669 29.460 0.038 0.000 1.298 148 W HN 0.194 nan 8.180 nan 0.000 0.525 149 K N 2.309 122.809 120.400 0.167 0.000 2.378 149 K HA 0.663 -6.293 4.320 -18.793 0.000 0.252 149 K C -1.382 175.183 176.600 -0.058 0.000 0.931 149 K CA -1.100 55.202 56.287 0.025 0.000 0.794 149 K CB 2.570 35.047 32.500 -0.038 0.000 1.181 149 K HN 0.140 nan 8.250 nan 0.000 0.425 150 V N 2.747 122.546 119.914 -0.193 0.000 2.444 150 V HA 0.096 -7.060 4.120 -18.793 0.000 0.294 150 V C -0.359 175.469 176.094 -0.444 0.000 1.022 150 V CA -0.646 61.381 62.300 -0.455 0.000 0.850 150 V CB 1.337 32.825 31.823 -0.557 0.000 0.992 150 V HN 0.854 nan 8.190 nan 0.000 0.426 151 D N 4.005 124.163 120.400 -0.403 0.000 2.737 151 D HA -0.259 -6.895 4.640 -18.793 0.000 0.233 151 D C 1.109 177.297 176.300 -0.186 0.000 1.155 151 D CA 1.535 55.382 54.000 -0.255 0.000 0.667 151 D CB -0.939 39.726 40.800 -0.226 0.000 1.060 151 D HN 0.999 nan 8.370 nan 0.000 0.427 152 N N -2.665 115.936 118.700 -0.167 0.000 2.965 152 N HA -0.274 -6.809 4.740 -18.793 0.000 0.232 152 N C -0.121 175.326 175.510 -0.105 0.000 0.913 152 N CA 0.849 53.830 53.050 -0.114 0.000 0.981 152 N CB -0.787 37.647 38.487 -0.087 0.000 1.077 152 N HN 0.407 nan 8.380 nan 0.000 0.589 153 A N 1.390 124.127 122.820 -0.139 0.000 2.302 153 A HA 0.464 -6.491 4.320 -18.793 0.000 0.295 153 A C 0.274 177.814 177.584 -0.074 0.000 1.235 153 A CA -0.323 51.647 52.037 -0.112 0.000 0.876 153 A CB 0.648 19.556 19.000 -0.154 0.000 1.133 153 A HN 0.331 nan 8.150 nan 0.000 0.533 154 L N 3.084 124.283 121.223 -0.040 0.000 2.584 154 L HA 0.082 -6.854 4.340 -18.793 0.000 0.272 154 L C 0.297 177.172 176.870 0.009 0.000 1.195 154 L CA 0.776 55.613 54.840 -0.005 0.000 0.920 154 L CB 0.065 42.122 42.059 -0.003 0.000 1.173 154 L HN 0.684 nan 8.230 nan 0.000 0.489 155 Q N 3.220 123.050 119.800 0.050 0.000 2.312 155 Q HA 0.415 -6.521 4.340 -18.793 0.000 0.236 155 Q C -0.484 175.555 176.000 0.066 0.000 0.965 155 Q CA -0.195 55.642 55.803 0.056 0.000 0.894 155 Q CB 1.546 30.344 28.738 0.100 0.000 1.225 155 Q HN 0.728 nan 8.270 nan 0.000 0.478 156 S N -1.234 114.495 115.700 0.047 0.000 2.548 156 S HA 0.559 -6.247 4.470 -18.793 0.000 0.276 156 S C 0.210 174.833 174.600 0.038 0.000 1.129 156 S CA 0.367 58.596 58.200 0.048 0.000 0.931 156 S CB 0.978 64.197 63.200 0.032 0.000 1.068 156 S HN 0.859 nan 8.310 nan 0.000 0.480 157 G N 3.653 112.480 108.800 0.044 0.000 2.159 157 G HA2 -0.241 -7.557 3.960 -18.793 0.000 0.256 157 G HA3 -0.241 -7.557 3.960 -18.793 0.000 0.256 157 G C 0.003 174.915 174.900 0.020 0.000 0.977 157 G CA 0.554 45.673 45.100 0.031 0.000 0.652 157 G HN 1.148 nan 8.290 nan 0.000 0.531 158 N N -0.099 118.608 118.700 0.011 0.000 2.351 158 N HA 0.388 -6.148 4.740 -18.793 0.000 0.254 158 N C 0.175 175.645 175.510 -0.067 0.000 1.241 158 N CA 0.464 53.499 53.050 -0.025 0.000 0.883 158 N CB 0.307 38.774 38.487 -0.035 0.000 1.202 158 N HN 0.806 nan 8.380 nan 0.000 0.512 159 S N -1.047 114.645 115.700 -0.012 0.000 2.599 159 S HA 0.650 -6.156 4.470 -18.793 0.000 0.287 159 S C -0.846 173.796 174.600 0.071 0.000 1.105 159 S CA -0.755 57.449 58.200 0.006 0.000 0.899 159 S CB 2.403 65.681 63.200 0.130 0.000 1.100 159 S HN 0.127 nan 8.310 nan 0.000 0.482 160 Q N 0.068 119.924 119.800 0.093 0.000 2.421 160 Q HA 0.547 -6.389 4.340 -18.793 0.000 0.280 160 Q C -1.453 174.627 176.000 0.134 0.000 1.085 160 Q CA -0.647 55.213 55.803 0.094 0.000 0.807 160 Q CB 2.816 31.590 28.738 0.060 0.000 1.405 160 Q HN 0.783 nan 8.270 nan 0.000 0.419 161 E N 0.561 120.833 120.200 0.120 0.000 2.288 161 E HA 0.562 -6.364 4.350 -18.793 0.000 0.268 161 E C -1.446 175.221 176.600 0.112 0.000 0.885 161 E CA -0.442 56.039 56.400 0.135 0.000 0.767 161 E CB 2.216 31.992 29.700 0.127 0.000 1.220 161 E HN 0.607 nan 8.360 nan 0.000 0.427 162 S N 0.287 116.060 115.700 0.122 0.000 2.595 162 S HA 0.761 -6.045 4.470 -18.793 0.000 0.281 162 S C -0.821 173.859 174.600 0.132 0.000 1.117 162 S CA -0.785 57.480 58.200 0.109 0.000 0.873 162 S CB 1.516 64.766 63.200 0.084 0.000 1.108 162 S HN 0.380 nan 8.310 nan 0.000 0.477 163 V N -0.539 119.449 119.914 0.123 0.000 2.823 163 V HA 0.890 -6.266 4.120 -18.793 0.000 0.312 163 V C 0.158 176.330 176.094 0.130 0.000 1.072 163 V CA -0.457 61.932 62.300 0.149 0.000 0.937 163 V CB 1.004 32.918 31.823 0.151 0.000 1.013 163 V HN 1.208 nan 8.190 nan 0.000 0.430 164 T N 0.767 115.403 114.554 0.136 0.000 2.816 164 T HA 0.520 -6.406 4.350 -18.793 0.000 0.282 164 T C 0.085 174.884 174.700 0.165 0.000 0.993 164 T CA -0.509 61.656 62.100 0.107 0.000 0.994 164 T CB 0.849 69.749 68.868 0.052 0.000 1.025 164 T HN 0.873 nan 8.240 nan 0.000 0.529 165 E N 0.468 120.731 120.200 0.105 0.000 2.369 165 E HA 0.109 -6.816 4.350 -18.793 0.000 0.255 165 E C 0.161 176.729 176.600 -0.053 0.000 1.172 165 E CA -0.564 55.900 56.400 0.107 0.000 0.932 165 E CB 0.464 30.204 29.700 0.066 0.000 1.040 165 E HN 0.555 nan 8.360 nan 0.000 0.454 166 Q N 1.286 120.973 119.800 -0.187 0.000 2.315 166 Q HA -0.055 -6.991 4.340 -18.793 0.000 0.289 166 Q C -0.645 175.182 176.000 -0.287 0.000 1.044 166 Q CA 0.274 55.778 55.803 -0.497 0.000 0.920 166 Q CB 0.427 28.915 28.738 -0.417 0.000 1.214 166 Q HN 0.368 nan 8.270 nan 0.000 0.392 167 D N 0.147 120.368 120.400 -0.298 0.000 2.424 167 D HA -0.045 -6.681 4.640 -18.793 0.000 0.244 167 D C 0.817 177.014 176.300 -0.171 0.000 1.134 167 D CA 0.315 54.202 54.000 -0.188 0.000 0.881 167 D CB 0.844 41.546 40.800 -0.163 0.000 1.191 167 D HN 0.491 nan 8.370 nan 0.000 0.445 168 S N 2.856 118.473 115.700 -0.139 0.000 2.481 168 S HA -0.081 -6.887 4.470 -18.793 0.000 0.231 168 S C 1.417 175.927 174.600 -0.151 0.000 0.996 168 S CA 0.548 58.656 58.200 -0.152 0.000 0.942 168 S CB 0.007 63.124 63.200 -0.138 0.000 0.768 168 S HN 0.485 nan 8.310 nan 0.000 0.520 169 K N 1.075 121.401 120.400 -0.123 0.000 2.168 169 K HA 0.038 -6.918 4.320 -18.793 0.000 0.201 169 K C 1.054 177.590 176.600 -0.106 0.000 1.049 169 K CA 1.298 57.522 56.287 -0.105 0.000 0.974 169 K CB 0.028 32.480 32.500 -0.080 0.000 0.792 169 K HN 0.587 nan 8.250 nan 0.000 0.463 170 D N -1.730 118.598 120.400 -0.119 0.000 2.500 170 D HA 0.071 -6.565 4.640 -18.793 0.000 0.217 170 D C -0.138 176.060 176.300 -0.169 0.000 1.159 170 D CA -0.079 53.848 54.000 -0.121 0.000 0.828 170 D CB 0.639 41.385 40.800 -0.091 0.000 1.039 170 D HN -0.138 nan 8.370 nan 0.000 0.512 171 S N -0.660 114.917 115.700 -0.206 0.000 3.476 171 S HA -0.195 -7.001 4.470 -18.793 0.000 0.309 171 S C 0.626 175.028 174.600 -0.329 0.000 1.222 171 S CA 1.120 59.155 58.200 -0.274 0.000 0.922 171 S CB -2.616 60.425 63.200 -0.264 0.000 1.023 171 S HN 0.857 nan 8.310 nan 0.000 0.591 172 T N -1.228 113.151 114.554 -0.292 0.000 2.862 172 T HA 0.701 -6.225 4.350 -18.793 0.000 0.276 172 T C -0.171 174.191 174.700 -0.564 0.000 0.974 172 T CA -0.568 61.363 62.100 -0.282 0.000 0.966 172 T CB 0.790 69.579 68.868 -0.133 0.000 1.072 172 T HN 0.183 nan 8.240 nan 0.000 0.538 173 Y N -0.615 119.460 120.300 -0.375 0.000 2.487 173 Y HA 0.634 -6.092 4.550 -18.794 0.000 0.337 173 Y C 0.628 176.071 175.900 -0.762 0.000 1.076 173 Y CA -0.832 56.929 58.100 -0.565 0.000 1.115 173 Y CB 2.370 40.389 38.460 -0.736 0.000 1.235 173 Y HN 0.720 nan 8.280 nan 0.000 0.468 174 S N 2.024 117.613 115.700 -0.186 0.000 2.568 174 S HA 0.727 -6.079 4.470 -18.793 0.000 0.293 174 S C -1.669 173.087 174.600 0.260 0.000 1.089 174 S CA -0.793 57.444 58.200 0.063 0.000 0.945 174 S CB 1.821 65.083 63.200 0.102 0.000 1.077 174 S HN 0.572 nan 8.310 nan 0.000 0.485 175 L N 2.237 123.731 121.223 0.451 0.000 2.431 175 L HA 0.744 -6.192 4.340 -18.793 0.000 0.266 175 L C -0.943 176.087 176.870 0.267 0.000 0.978 175 L CA -0.265 54.791 54.840 0.360 0.000 0.822 175 L CB 1.988 44.307 42.059 0.434 0.000 1.310 175 L HN 0.779 nan 8.230 nan 0.000 0.409 176 S N 2.044 117.873 115.700 0.214 0.000 2.473 176 S HA 0.703 -6.103 4.470 -18.793 0.000 0.307 176 S C -0.734 173.997 174.600 0.217 0.000 1.094 176 S CA -0.590 57.738 58.200 0.213 0.000 1.070 176 S CB 1.784 65.089 63.200 0.175 0.000 1.019 176 S HN 0.619 nan 8.310 nan 0.000 0.480 177 S N 2.059 117.925 115.700 0.277 0.000 2.502 177 S HA 0.713 -6.093 4.470 -18.793 0.000 0.304 177 S C -0.860 174.038 174.600 0.496 0.000 1.097 177 S CA -0.427 57.992 58.200 0.366 0.000 1.045 177 S CB 1.143 64.581 63.200 0.396 0.000 1.019 177 S HN 0.820 nan 8.310 nan 0.000 0.481 178 T N 5.006 119.757 114.554 0.328 0.000 2.792 178 T HA 0.453 -6.473 4.350 -18.793 0.000 0.280 178 T C -0.907 173.725 174.700 -0.113 0.000 0.990 178 T CA -0.431 61.757 62.100 0.147 0.000 0.960 178 T CB 1.090 70.001 68.868 0.072 0.000 0.939 178 T HN 0.551 nan 8.240 nan 0.000 0.439 179 L N 3.843 124.745 121.223 -0.534 0.000 2.264 179 L HA 0.612 -6.324 4.340 -18.793 0.000 0.289 179 L C -0.326 176.317 176.870 -0.379 0.000 1.044 179 L CA 0.232 54.608 54.840 -0.775 0.000 0.807 179 L CB 1.063 42.141 42.059 -1.634 0.000 1.192 179 L HN 0.588 nan 8.230 nan 0.000 0.425 180 T N 6.665 121.085 114.554 -0.224 0.000 2.786 180 T HA 0.653 -6.273 4.350 -18.793 0.000 0.283 180 T C -0.364 174.291 174.700 -0.075 0.000 0.992 180 T CA -0.339 61.684 62.100 -0.130 0.000 0.954 180 T CB 0.755 69.572 68.868 -0.085 0.000 0.934 180 T HN 0.457 nan 8.240 nan 0.000 0.440 181 L N 1.843 123.039 121.223 -0.046 0.000 2.327 181 L HA 0.642 -6.294 4.340 -18.793 0.000 0.258 181 L C 0.642 177.525 176.870 0.021 0.000 1.024 181 L CA -1.279 53.579 54.840 0.030 0.000 0.825 181 L CB 2.180 44.324 42.059 0.141 0.000 1.386 181 L HN 0.673 nan 8.230 nan 0.000 0.417 182 S N -0.529 115.201 115.700 0.051 0.000 2.593 182 S HA 0.126 -6.680 4.470 -18.793 0.000 0.269 182 S C 0.816 175.465 174.600 0.082 0.000 1.334 182 S CA -0.483 57.742 58.200 0.042 0.000 1.015 182 S CB 1.409 64.632 63.200 0.039 0.000 0.912 182 S HN 0.766 nan 8.310 nan 0.000 0.541 183 K N 1.076 121.512 120.400 0.059 0.000 2.044 183 K HA -0.194 -7.150 4.320 -18.793 0.000 0.210 183 K C 2.215 178.892 176.600 0.128 0.000 1.049 183 K CA 1.523 57.872 56.287 0.103 0.000 0.927 183 K CB -0.962 31.572 32.500 0.056 0.000 0.713 183 K HN 0.791 nan 8.250 nan 0.000 0.443 184 A N 1.599 124.464 122.820 0.074 0.000 1.883 184 A HA -0.216 -7.172 4.320 -18.793 0.000 0.217 184 A C 1.763 179.371 177.584 0.040 0.000 1.186 184 A CA 2.174 54.238 52.037 0.046 0.000 0.624 184 A CB -0.642 18.374 19.000 0.026 0.000 0.822 184 A HN 0.423 nan 8.150 nan 0.000 0.444 185 D N -2.092 118.354 120.400 0.075 0.000 2.123 185 D HA -0.104 -6.740 4.640 -18.793 0.000 0.200 185 D C 1.699 178.091 176.300 0.152 0.000 0.976 185 D CA 1.327 55.378 54.000 0.086 0.000 0.831 185 D CB -0.435 40.445 40.800 0.133 0.000 0.974 185 D HN 0.560 nan 8.370 nan 0.000 0.469 186 Y N 2.017 122.373 120.300 0.095 0.000 2.128 186 Y HA -0.157 -6.897 4.550 -18.816 0.000 0.284 186 Y C 1.657 177.652 175.900 0.158 0.000 1.154 186 Y CA 1.602 59.800 58.100 0.163 0.000 1.149 186 Y CB -0.081 38.402 38.460 0.038 0.000 0.976 186 Y HN -0.011 nan 8.280 nan 0.000 0.505 187 E N 0.304 120.527 120.200 0.040 0.000 2.511 187 E HA -0.102 -7.028 4.350 -18.793 0.000 0.196 187 E C 1.449 177.973 176.600 -0.126 0.000 1.066 187 E CA 0.698 57.057 56.400 -0.068 0.000 0.871 187 E CB -0.103 29.619 29.700 0.036 0.000 0.863 187 E HN 0.633 nan 8.360 nan 0.000 0.520 188 K N 0.264 120.529 120.400 -0.224 0.000 2.374 188 K HA 0.052 -6.904 4.320 -18.793 0.000 0.196 188 K C 0.273 176.548 176.600 -0.542 0.000 1.023 188 K CA 0.233 56.292 56.287 -0.380 0.000 1.103 188 K CB 0.367 32.606 32.500 -0.435 0.000 0.848 188 K HN -0.014 nan 8.250 nan 0.000 0.528 189 H N 0.221 119.264 119.070 -0.046 0.000 2.865 189 H HA 0.239 -6.479 4.556 -18.791 0.000 0.372 189 H C -0.291 174.984 175.328 -0.090 0.000 1.173 189 H CA -0.870 55.107 56.048 -0.118 0.000 1.147 189 H CB 2.299 31.910 29.762 -0.252 0.000 1.805 189 H HN -0.063 nan 8.280 nan 0.000 0.553 190 K N 0.839 121.241 120.400 0.002 0.000 2.216 190 K HA 0.186 -6.770 4.320 -18.793 0.000 0.207 190 K C -0.178 176.421 176.600 -0.002 0.000 1.041 190 K CA 0.339 56.641 56.287 0.024 0.000 0.966 190 K CB 0.584 33.091 32.500 0.010 0.000 0.955 190 K HN 0.199 nan 8.250 nan 0.000 0.468 191 V N 2.974 122.782 119.914 -0.176 0.000 2.385 191 V HA 0.199 -6.957 4.120 -18.793 0.000 0.269 191 V C -1.076 174.733 176.094 -0.475 0.000 1.043 191 V CA -0.446 61.725 62.300 -0.214 0.000 0.906 191 V CB 0.357 32.086 31.823 -0.157 0.000 0.995 191 V HN 0.150 nan 8.190 nan 0.000 0.467 192 Y N 3.119 123.154 120.300 -0.440 0.000 2.328 192 Y HA 0.726 -6.039 4.550 -18.859 0.000 0.337 192 Y C 0.353 176.079 175.900 -0.290 0.000 0.966 192 Y CA -0.454 57.401 58.100 -0.409 0.000 1.136 192 Y CB 1.952 39.970 38.460 -0.737 0.000 1.170 192 Y HN 0.706 nan 8.280 nan 0.000 0.470 193 A N 2.153 125.002 122.820 0.049 0.000 2.422 193 A HA 0.609 -6.347 4.320 -18.793 0.000 0.302 193 A C -1.477 176.071 177.584 -0.060 0.000 1.041 193 A CA -0.721 51.310 52.037 -0.009 0.000 0.708 193 A CB 0.931 19.890 19.000 -0.069 0.000 1.257 193 A HN 0.842 nan 8.150 nan 0.000 0.414 194 c N 2.233 120.681 118.600 -0.253 0.000 2.281 194 c HA 0.719 -5.987 4.570 -18.793 0.000 0.325 194 c C -0.149 173.722 174.090 -0.365 0.000 1.282 194 c CA -0.248 55.718 56.329 -0.606 0.000 1.640 194 c CB -0.230 41.904 42.510 -0.626 0.000 2.288 194 c HN 0.874 nan 8.230 nan 0.000 0.507 195 E N 4.596 124.587 120.200 -0.347 0.000 2.176 195 E HA 0.660 -6.266 4.350 -18.793 0.000 0.267 195 E C -1.523 174.949 176.600 -0.214 0.000 0.893 195 E CA -0.362 55.905 56.400 -0.222 0.000 0.761 195 E CB 1.827 31.434 29.700 -0.156 0.000 1.133 195 E HN 0.625 nan 8.360 nan 0.000 0.409 196 V N 3.023 122.830 119.914 -0.178 0.000 2.680 196 V HA 0.468 -6.688 4.120 -18.793 0.000 0.309 196 V C -0.172 175.848 176.094 -0.123 0.000 1.052 196 V CA -0.637 61.561 62.300 -0.170 0.000 0.908 196 V CB 2.138 33.843 31.823 -0.197 0.000 1.001 196 V HN 0.719 nan 8.190 nan 0.000 0.431 197 T N 2.589 117.080 114.554 -0.106 0.000 2.886 197 T HA 0.693 -6.233 4.350 -18.793 0.000 0.292 197 T C -1.521 173.163 174.700 -0.026 0.000 1.012 197 T CA -0.416 61.646 62.100 -0.064 0.000 0.982 197 T CB 1.018 69.847 68.868 -0.065 0.000 1.018 197 T HN 0.980 nan 8.240 nan 0.000 0.451 198 H N 0.972 119.971 119.070 -0.118 0.000 3.079 198 H HA 0.288 -6.433 4.556 -18.795 0.000 0.356 198 H C 0.980 176.276 175.328 -0.053 0.000 1.221 198 H CA -0.568 55.414 56.048 -0.110 0.000 1.185 198 H CB 1.424 31.088 29.762 -0.164 0.000 1.882 198 H HN 0.572 nan 8.280 nan 0.000 0.543 199 Q N 2.020 121.541 119.800 -0.466 0.000 2.297 199 Q HA -0.036 -6.972 4.340 -18.793 0.000 0.208 199 Q C 1.272 177.267 176.000 -0.010 0.000 0.981 199 Q CA 1.563 57.238 55.803 -0.213 0.000 0.876 199 Q CB -0.014 28.573 28.738 -0.250 0.000 0.921 199 Q HN 0.696 nan 8.270 nan 0.000 0.446 200 G N 0.488 109.429 108.800 0.234 0.000 2.744 200 G HA2 0.125 -7.191 3.960 -18.793 0.000 0.211 200 G HA3 0.125 -7.191 3.960 -18.793 0.000 0.211 200 G C 0.110 175.105 174.900 0.159 0.000 1.143 200 G CA -0.147 45.117 45.100 0.273 0.000 0.788 200 G HN 0.103 nan 8.290 nan 0.000 0.534 201 L N 1.109 122.408 121.223 0.127 0.000 2.309 201 L HA 0.352 -6.584 4.340 -18.793 0.000 0.282 201 L C 1.525 178.408 176.870 0.022 0.000 1.036 201 L CA -0.444 54.426 54.840 0.050 0.000 0.806 201 L CB 1.639 43.713 42.059 0.025 0.000 1.220 201 L HN 0.111 nan 8.230 nan 0.000 0.429 202 S N -0.079 115.626 115.700 0.009 0.000 2.470 202 S HA 0.082 -6.724 4.470 -18.793 0.000 0.225 202 S C 0.630 175.223 174.600 -0.011 0.000 1.006 202 S CA 0.338 58.538 58.200 -0.000 0.000 0.934 202 S CB -0.078 63.122 63.200 -0.000 0.000 0.778 202 S HN 0.677 nan 8.310 nan 0.000 0.517 203 S N 0.455 116.145 115.700 -0.017 0.000 2.651 203 S HA 0.731 -6.075 4.470 -18.793 0.000 0.279 203 S C -3.467 171.111 174.600 -0.036 0.000 1.148 203 S CA -1.713 56.471 58.200 -0.026 0.000 0.837 203 S CB 0.784 63.968 63.200 -0.027 0.000 1.138 203 S HN 0.013 nan 8.310 nan 0.000 0.478 204 P HA 0.366 nan 4.420 nan 0.000 0.269 204 P C -1.123 176.134 177.300 -0.071 0.000 1.209 204 P CA -0.443 62.620 63.100 -0.061 0.000 0.776 204 P CB 0.395 32.056 31.700 -0.065 0.000 0.876 205 V N 2.911 122.770 119.914 -0.091 0.000 2.435 205 V HA 0.361 -6.795 4.120 -18.793 0.000 0.290 205 V C 0.180 176.200 176.094 -0.123 0.000 1.030 205 V CA -0.099 62.138 62.300 -0.104 0.000 0.881 205 V CB 1.689 33.439 31.823 -0.121 0.000 0.983 205 V HN 0.535 nan 8.190 nan 0.000 0.445 206 T N 5.536 120.023 114.554 -0.112 0.000 2.807 206 T HA 0.533 -6.393 4.350 -18.793 0.000 0.279 206 T C -0.566 174.067 174.700 -0.111 0.000 0.993 206 T CA -0.837 61.192 62.100 -0.119 0.000 0.970 206 T CB 1.247 70.058 68.868 -0.095 0.000 0.950 206 T HN 0.410 nan 8.240 nan 0.000 0.441 207 K N 2.445 122.773 120.400 -0.120 0.000 2.345 207 K HA 0.708 -6.247 4.320 -18.793 0.000 0.255 207 K C -0.382 176.200 176.600 -0.029 0.000 0.934 207 K CA -0.682 55.557 56.287 -0.080 0.000 0.801 207 K CB 2.088 34.525 32.500 -0.105 0.000 1.137 207 K HN 0.810 nan 8.250 nan 0.000 0.424 208 S N 1.311 117.022 115.700 0.020 0.000 2.697 208 S HA 0.853 -5.952 4.470 -18.793 0.000 0.289 208 S C -0.728 173.979 174.600 0.179 0.000 1.149 208 S CA -0.842 57.383 58.200 0.042 0.000 0.850 208 S CB 1.288 64.468 63.200 -0.034 0.000 1.151 208 S HN 0.480 nan 8.310 nan 0.000 0.491 209 F N -1.122 118.914 119.950 0.142 0.000 2.643 209 F HA 0.685 -6.071 4.527 -18.805 0.000 0.314 209 F C -1.268 174.637 175.800 0.175 0.000 1.096 209 F CA -1.208 56.873 58.000 0.136 0.000 0.953 209 F CB 0.896 39.980 39.000 0.139 0.000 1.345 209 F HN 0.630 nan 8.300 nan 0.000 0.468 210 N N 1.240 120.162 118.700 0.370 0.000 2.425 210 N HA 0.290 -6.246 4.740 -18.793 0.000 0.268 210 N C -1.005 174.766 175.510 0.436 0.000 0.991 210 N CA -0.994 52.221 53.050 0.275 0.000 0.931 210 N CB 1.424 40.007 38.487 0.162 0.000 1.130 210 N HN 0.587 nan 8.380 nan 0.000 0.493 211 R N 2.304 123.043 120.500 0.399 0.000 2.488 211 R HA 0.004 -6.932 4.340 -18.793 0.000 0.317 211 R C 0.478 176.910 176.300 0.220 0.000 0.941 211 R CA 0.818 57.136 56.100 0.363 0.000 1.076 211 R CB -0.376 29.968 30.300 0.073 0.000 0.917 211 R HN 0.884 nan 8.270 nan 0.000 0.407 212 G N 3.821 112.746 108.800 0.208 0.000 2.291 212 G HA2 -0.255 -7.570 3.960 -18.793 0.000 0.271 212 G HA3 -0.255 -7.570 3.960 -18.793 0.000 0.271 212 G C -0.243 174.720 174.900 0.104 0.000 1.099 212 G CA 0.305 45.480 45.100 0.125 0.000 0.919 212 G HN 0.935 nan 8.290 nan 0.000 0.496 213 E N 0.000 120.268 120.200 0.113 0.000 2.725 213 E HA 0.000 -6.926 4.350 -18.793 0.000 0.291 213 E CA 0.000 56.455 56.400 0.091 0.000 0.976 213 E CB 0.000 29.736 29.700 0.060 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440