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 1zgp_1_D DATA FIRST_RESID 6 DATA SEQUENCE NVIKEFMRFK VRMEGTVNGH EFEIEGEGEG RPYEGHNTVK LKVTKGGPLP DATA SEQUENCE FAWDILSPQF XXXSMVYVKH PADIPDYKKL SFPEGFKWER VMNFEDGGVV DATA SEQUENCE TVTQDSSLQD GCFIYKVKFI GVNFPSDGPV MQKKTMGWEA STERLYPRDG DATA SEQUENCE VLKGEIHKAL KLKDGGHYLV EFKSIYMAKK PVQLPGYYYV DSKLDITSHN DATA SEQUENCE EDYTIVEQYE RTEGRHHLFL 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.528 175.510 0.030 0.000 1.280 6 N CA 0.000 53.070 53.050 0.033 0.000 0.885 6 N CB 0.000 38.500 38.487 0.021 0.000 1.341 7 V N -0.170 119.763 119.914 0.032 0.000 2.427 7 V HA 0.174 4.288 4.120 -0.010 0.000 0.248 7 V C 1.013 177.086 176.094 -0.034 0.000 1.051 7 V CA 0.968 63.269 62.300 0.002 0.000 1.048 7 V CB -0.248 31.596 31.823 0.034 0.000 0.666 7 V HN 0.093 nan 8.190 nan 0.000 0.456 8 I N 2.376 122.964 120.570 0.030 0.000 2.269 8 I HA 0.363 4.527 4.170 -0.010 0.000 0.293 8 I C 0.468 176.669 176.117 0.139 0.000 1.106 8 I CA -0.175 61.139 61.300 0.023 0.000 1.248 8 I CB -0.044 37.956 38.000 -0.001 0.000 1.444 8 I HN 0.372 nan 8.210 nan 0.000 0.497 9 K N 4.156 124.599 120.400 0.071 0.000 2.102 9 K HA 0.163 4.477 4.320 -0.010 0.000 0.244 9 K C 1.113 177.859 176.600 0.244 0.000 1.021 9 K CA -0.702 55.667 56.287 0.138 0.000 0.913 9 K CB 1.381 33.926 32.500 0.074 0.000 1.062 9 K HN 0.323 nan 8.250 nan 0.000 0.485 10 E N 0.482 120.834 120.200 0.254 0.000 2.209 10 E HA -0.149 4.195 4.350 -0.010 0.000 0.196 10 E C -0.108 176.687 176.600 0.326 0.000 0.993 10 E CA 1.196 57.778 56.400 0.304 0.000 0.819 10 E CB 0.014 29.830 29.700 0.193 0.000 0.745 10 E HN 0.314 nan 8.360 nan 0.000 0.477 11 F N 0.643 120.667 119.950 0.123 0.000 2.507 11 F HA 0.373 4.895 4.527 -0.009 0.000 0.328 11 F C -0.825 175.044 175.800 0.114 0.000 1.136 11 F CA -0.849 57.226 58.000 0.125 0.000 0.930 11 F CB 0.887 39.944 39.000 0.094 0.000 1.166 11 F HN -0.319 nan 8.300 nan 0.000 0.436 12 M N 6.026 125.360 119.600 -0.443 0.000 2.457 12 M HA 0.500 4.975 4.480 -0.010 0.000 0.300 12 M C -0.664 175.475 176.300 -0.269 0.000 1.141 12 M CA -0.500 54.630 55.300 -0.284 0.000 0.901 12 M CB 2.789 35.371 32.600 -0.029 0.000 1.687 12 M HN 0.615 nan 8.290 nan 0.000 0.449 13 R N 1.501 121.890 120.500 -0.184 0.000 2.758 13 R HA 0.889 5.223 4.340 -0.010 0.000 0.265 13 R C -1.117 175.289 176.300 0.177 0.000 1.016 13 R CA -0.542 55.509 56.100 -0.081 0.000 1.040 13 R CB 2.024 32.247 30.300 -0.129 0.000 1.152 13 R HN 0.651 nan 8.270 nan 0.000 0.503 14 F N -1.806 118.142 119.950 -0.004 0.000 2.645 14 F HA 0.606 5.128 4.527 -0.009 0.000 0.310 14 F C -1.329 174.428 175.800 -0.072 0.000 1.102 14 F CA -1.250 56.708 58.000 -0.071 0.000 0.952 14 F CB 1.576 40.458 39.000 -0.197 0.000 1.326 14 F HN 0.119 nan 8.300 nan 0.000 0.456 15 K N 2.122 122.609 120.400 0.145 0.000 2.324 15 K HA 0.729 5.044 4.320 -0.010 0.000 0.253 15 K C -1.797 174.956 176.600 0.255 0.000 0.932 15 K CA -1.197 55.166 56.287 0.126 0.000 0.799 15 K CB 2.844 35.390 32.500 0.076 0.000 1.154 15 K HN 0.657 nan 8.250 nan 0.000 0.425 16 V N 3.011 123.123 119.914 0.330 0.000 2.789 16 V HA 0.557 4.671 4.120 -0.010 0.000 0.311 16 V C -1.461 174.838 176.094 0.343 0.000 1.073 16 V CA -0.734 61.836 62.300 0.450 0.000 0.921 16 V CB 1.881 34.135 31.823 0.719 0.000 1.009 16 V HN 0.768 nan 8.190 nan 0.000 0.426 17 R N 6.055 126.753 120.500 0.329 0.000 2.532 17 R HA 0.613 4.948 4.340 -0.010 0.000 0.297 17 R C -1.267 175.196 176.300 0.270 0.000 0.984 17 R CA -0.612 55.645 56.100 0.261 0.000 0.884 17 R CB 1.794 32.202 30.300 0.180 0.000 1.182 17 R HN 0.856 nan 8.270 nan 0.000 0.442 18 M N 3.654 123.435 119.600 0.302 0.000 2.311 18 M HA 0.383 4.857 4.480 -0.010 0.000 0.325 18 M C -1.367 175.005 176.300 0.120 0.000 1.061 18 M CA -0.383 55.061 55.300 0.240 0.000 0.957 18 M CB 1.896 34.720 32.600 0.373 0.000 1.646 18 M HN 0.578 nan 8.290 nan 0.000 0.434 19 E N 3.232 123.434 120.200 0.003 0.000 2.155 19 E HA 0.621 4.965 4.350 -0.010 0.000 0.264 19 E C -0.605 175.837 176.600 -0.264 0.000 0.886 19 E CA -0.582 55.752 56.400 -0.110 0.000 0.752 19 E CB 2.150 31.815 29.700 -0.058 0.000 1.133 19 E HN 0.901 nan 8.360 nan 0.000 0.414 20 G N 1.302 109.686 108.800 -0.694 0.000 2.798 20 G HA2 0.702 4.657 3.960 -0.010 0.000 0.286 20 G HA3 0.702 4.657 3.960 -0.010 0.000 0.286 20 G C -0.969 173.408 174.900 -0.871 0.000 1.389 20 G CA -0.481 44.087 45.100 -0.887 0.000 0.894 20 G HN 0.306 nan 8.290 nan 0.000 0.488 21 T N -0.575 113.815 114.554 -0.273 0.000 3.172 21 T HA 0.523 4.867 4.350 -0.010 0.000 0.320 21 T C -1.283 173.585 174.700 0.279 0.000 1.085 21 T CA -0.352 61.788 62.100 0.065 0.000 1.052 21 T CB 1.786 70.668 68.868 0.024 0.000 1.107 21 T HN 0.552 nan 8.240 nan 0.000 0.458 22 V N 3.546 123.638 119.914 0.297 0.000 2.525 22 V HA 0.432 4.546 4.120 -0.010 0.000 0.299 22 V C 0.056 176.213 176.094 0.105 0.000 1.034 22 V CA -0.974 61.369 62.300 0.073 0.000 0.863 22 V CB 1.514 32.968 31.823 -0.616 0.000 0.999 22 V HN 0.994 nan 8.190 nan 0.000 0.423 23 N N 3.841 122.624 118.700 0.138 0.000 2.708 23 N HA -0.220 4.514 4.740 -0.010 0.000 0.249 23 N C 1.139 176.730 175.510 0.136 0.000 1.097 23 N CA 2.079 55.210 53.050 0.135 0.000 0.710 23 N CB -0.997 37.570 38.487 0.133 0.000 1.032 23 N HN 1.527 nan 8.380 nan 0.000 0.551 24 G N -1.904 106.976 108.800 0.135 0.000 2.213 24 G HA2 -0.346 3.608 3.960 -0.010 0.000 0.236 24 G HA3 -0.346 3.608 3.960 -0.010 0.000 0.236 24 G C -0.123 174.873 174.900 0.160 0.000 0.991 24 G CA 0.380 45.552 45.100 0.121 0.000 0.629 24 G HN 0.796 nan 8.290 nan 0.000 0.517 25 H N 1.995 121.157 119.070 0.153 0.000 2.723 25 H HA 0.587 5.137 4.556 -0.010 0.000 0.294 25 H C 0.353 175.864 175.328 0.305 0.000 1.079 25 H CA -0.141 56.038 56.048 0.219 0.000 1.411 25 H CB 0.453 30.374 29.762 0.265 0.000 1.439 25 H HN 0.436 nan 8.280 nan 0.000 0.474 26 E N 4.930 125.143 120.200 0.022 0.000 2.313 26 E HA 0.294 4.638 4.350 -0.010 0.000 0.272 26 E C -0.895 175.853 176.600 0.246 0.000 1.038 26 E CA -0.505 55.933 56.400 0.064 0.000 0.863 26 E CB 1.329 31.003 29.700 -0.043 0.000 1.060 26 E HN 0.499 nan 8.360 nan 0.000 0.402 27 F N -1.281 118.751 119.950 0.135 0.000 2.713 27 F HA 0.569 5.089 4.527 -0.012 0.000 0.311 27 F C -1.097 174.787 175.800 0.141 0.000 1.141 27 F CA -1.083 57.018 58.000 0.169 0.000 0.939 27 F CB 1.452 40.615 39.000 0.272 0.000 1.325 27 F HN 0.213 nan 8.300 nan 0.000 0.453 28 E N 1.974 122.367 120.200 0.321 0.000 2.275 28 E HA 0.684 5.028 4.350 -0.010 0.000 0.270 28 E C -1.523 175.274 176.600 0.328 0.000 0.882 28 E CA -0.722 55.812 56.400 0.225 0.000 0.758 28 E CB 3.206 32.986 29.700 0.134 0.000 1.195 28 E HN 0.618 nan 8.360 nan 0.000 0.419 29 I N 2.005 122.780 120.570 0.341 0.000 2.582 29 I HA 0.327 4.491 4.170 -0.010 0.000 0.292 29 I C -0.515 175.759 176.117 0.261 0.000 1.066 29 I CA -0.579 60.925 61.300 0.341 0.000 1.053 29 I CB 2.088 40.383 38.000 0.492 0.000 1.241 29 I HN 0.376 nan 8.210 nan 0.000 0.421 30 E N 3.328 123.633 120.200 0.176 0.000 2.238 30 E HA 0.763 5.107 4.350 -0.010 0.000 0.267 30 E C -0.575 176.071 176.600 0.077 0.000 0.887 30 E CA -0.776 55.706 56.400 0.137 0.000 0.769 30 E CB 2.902 32.666 29.700 0.107 0.000 1.187 30 E HN 0.790 nan 8.360 nan 0.000 0.416 31 G N 1.541 110.390 108.800 0.082 0.000 2.692 31 G HA2 0.477 4.431 3.960 -0.010 0.000 0.291 31 G HA3 0.477 4.431 3.960 -0.010 0.000 0.291 31 G C -1.352 173.551 174.900 0.006 0.000 1.423 31 G CA -0.604 44.508 45.100 0.021 0.000 0.843 31 G HN 0.404 nan 8.290 nan 0.000 0.486 32 E N -0.937 119.208 120.200 -0.092 0.000 2.266 32 E HA 0.645 4.989 4.350 -0.010 0.000 0.268 32 E C -0.224 176.117 176.600 -0.432 0.000 0.879 32 E CA -0.908 55.369 56.400 -0.205 0.000 0.762 32 E CB 2.654 32.275 29.700 -0.133 0.000 1.199 32 E HN 0.754 nan 8.360 nan 0.000 0.422 33 G N 1.395 109.668 108.800 -0.879 0.000 2.725 33 G HA2 0.664 4.618 3.960 -0.010 0.000 0.288 33 G HA3 0.664 4.618 3.960 -0.010 0.000 0.288 33 G C -1.394 172.991 174.900 -0.858 0.000 1.399 33 G CA -0.642 43.709 45.100 -1.248 0.000 0.859 33 G HN 0.575 nan 8.290 nan 0.000 0.479 34 E N -1.527 118.386 120.200 -0.477 0.000 2.416 34 E HA 0.718 5.062 4.350 -0.010 0.000 0.280 34 E C -0.390 176.140 176.600 -0.117 0.000 1.055 34 E CA -0.837 55.428 56.400 -0.224 0.000 0.825 34 E CB 1.771 31.439 29.700 -0.055 0.000 1.312 34 E HN 1.658 nan 8.360 nan 0.000 0.452 35 G N 0.360 109.103 108.800 -0.094 0.000 2.321 35 G HA2 0.350 4.304 3.960 -0.010 0.000 0.296 35 G HA3 0.350 4.304 3.960 -0.010 0.000 0.296 35 G C -1.650 173.392 174.900 0.236 0.000 1.287 35 G CA -1.109 44.039 45.100 0.080 0.000 0.846 35 G HN 0.372 nan 8.290 nan 0.000 0.508 36 R N 0.959 121.546 120.500 0.145 0.000 2.310 36 R HA 0.340 4.674 4.340 -0.010 0.000 0.316 36 R C -2.015 174.342 176.300 0.094 0.000 1.004 36 R CA -1.603 54.567 56.100 0.117 0.000 0.900 36 R CB 2.427 32.720 30.300 -0.011 0.000 1.152 36 R HN 0.192 nan 8.270 nan 0.000 0.513 37 P HA -0.203 nan 4.420 nan 0.000 0.216 37 P C 0.361 177.490 177.300 -0.285 0.000 1.157 37 P CA 1.572 64.489 63.100 -0.305 0.000 0.880 37 P CB 0.114 31.434 31.700 -0.633 0.000 0.791 38 Y N -1.090 119.209 120.300 -0.003 0.000 2.544 38 Y HA 0.043 4.588 4.550 -0.009 0.000 0.286 38 Y C 2.074 177.995 175.900 0.036 0.000 1.141 38 Y CA 0.577 58.688 58.100 0.019 0.000 1.299 38 Y CB -0.488 37.986 38.460 0.022 0.000 1.030 38 Y HN 0.063 nan 8.280 nan 0.000 0.543 39 E N -0.718 119.565 120.200 0.138 0.000 2.460 39 E HA 0.148 4.492 4.350 -0.010 0.000 0.200 39 E C 1.202 177.877 176.600 0.125 0.000 1.011 39 E CA 0.465 56.940 56.400 0.125 0.000 0.912 39 E CB 0.355 30.116 29.700 0.103 0.000 0.953 39 E HN 0.449 nan 8.360 nan 0.000 0.494 40 G N 3.075 111.908 108.800 0.055 0.000 2.212 40 G HA2 -0.229 3.725 3.960 -0.010 0.000 0.255 40 G HA3 -0.229 3.725 3.960 -0.010 0.000 0.255 40 G C -0.165 174.804 174.900 0.115 0.000 1.062 40 G CA 0.677 45.823 45.100 0.076 0.000 0.815 40 G HN 0.492 nan 8.290 nan 0.000 0.497 41 H N -1.869 117.251 119.070 0.082 0.000 2.996 41 H HA 0.687 5.237 4.556 -0.010 0.000 0.368 41 H C -0.601 174.699 175.328 -0.046 0.000 1.185 41 H CA -0.505 55.518 56.048 -0.041 0.000 1.160 41 H CB 1.387 31.156 29.762 0.012 0.000 1.820 41 H HN 0.569 nan 8.280 nan 0.000 0.547 42 N N 0.475 119.121 118.700 -0.090 0.000 2.484 42 N HA 0.415 5.149 4.740 -0.010 0.000 0.269 42 N C -1.458 174.046 175.510 -0.010 0.000 1.237 42 N CA -0.724 52.233 53.050 -0.155 0.000 0.838 42 N CB 2.636 40.735 38.487 -0.646 0.000 1.593 42 N HN 0.791 nan 8.380 nan 0.000 0.485 43 T N -1.687 112.919 114.554 0.086 0.000 2.912 43 T HA 0.758 5.102 4.350 -0.010 0.000 0.288 43 T C -0.958 173.769 174.700 0.045 0.000 1.030 43 T CA -0.844 61.347 62.100 0.151 0.000 1.020 43 T CB 1.631 70.615 68.868 0.193 0.000 1.056 43 T HN 0.636 nan 8.240 nan 0.000 0.480 44 V N 0.867 120.829 119.914 0.080 0.000 2.851 44 V HA 0.691 4.805 4.120 -0.010 0.000 0.307 44 V C -1.491 174.610 176.094 0.011 0.000 1.129 44 V CA -0.906 61.397 62.300 0.004 0.000 0.932 44 V CB 2.123 34.074 31.823 0.213 0.000 1.024 44 V HN 1.143 nan 8.190 nan 0.000 0.426 45 K N 6.655 127.019 120.400 -0.060 0.000 2.339 45 K HA 0.631 4.945 4.320 -0.010 0.000 0.264 45 K C -1.562 174.991 176.600 -0.078 0.000 0.986 45 K CA -0.667 55.584 56.287 -0.061 0.000 0.866 45 K CB 1.090 33.551 32.500 -0.066 0.000 1.103 45 K HN 0.545 nan 8.250 nan 0.000 0.441 46 L N 3.123 124.288 121.223 -0.097 0.000 2.334 46 L HA 0.566 4.901 4.340 -0.010 0.000 0.272 46 L C -0.387 176.436 176.870 -0.078 0.000 1.020 46 L CA -0.599 54.177 54.840 -0.107 0.000 0.812 46 L CB 1.305 43.284 42.059 -0.134 0.000 1.264 46 L HN 0.685 nan 8.230 nan 0.000 0.439 47 K N 0.663 121.060 120.400 -0.005 0.000 2.535 47 K HA 0.503 4.818 4.320 -0.010 0.000 0.250 47 K C -1.536 175.127 176.600 0.106 0.000 0.948 47 K CA -0.528 55.770 56.287 0.018 0.000 0.796 47 K CB 2.257 34.761 32.500 0.008 0.000 1.216 47 K HN 0.303 nan 8.250 nan 0.000 0.432 48 V N 4.082 124.073 119.914 0.128 0.000 2.427 48 V HA 0.054 4.168 4.120 -0.010 0.000 0.268 48 V C 1.304 177.485 176.094 0.144 0.000 1.046 48 V CA 0.101 62.518 62.300 0.194 0.000 0.970 48 V CB 0.733 32.675 31.823 0.198 0.000 1.001 48 V HN 1.031 nan 8.190 nan 0.000 0.476 49 T N 1.290 115.940 114.554 0.160 0.000 3.037 49 T HA 0.209 4.554 4.350 -0.010 0.000 0.251 49 T C 0.463 175.237 174.700 0.123 0.000 1.079 49 T CA 0.103 62.276 62.100 0.122 0.000 1.067 49 T CB 0.338 69.273 68.868 0.110 0.000 0.948 49 T HN 0.508 nan 8.240 nan 0.000 0.496 50 K N -0.556 119.942 120.400 0.163 0.000 2.557 50 K HA 0.474 4.788 4.320 -0.010 0.000 0.261 50 K C 0.163 176.897 176.600 0.224 0.000 0.932 50 K CA -0.060 56.320 56.287 0.154 0.000 0.829 50 K CB 1.320 33.893 32.500 0.121 0.000 1.358 50 K HN 0.177 nan 8.250 nan 0.000 0.430 51 G N 1.232 110.152 108.800 0.201 0.000 2.143 51 G HA2 -0.204 3.750 3.960 -0.010 0.000 0.249 51 G HA3 -0.204 3.750 3.960 -0.010 0.000 0.249 51 G C 0.233 175.333 174.900 0.335 0.000 0.981 51 G CA -0.012 45.265 45.100 0.295 0.000 0.665 51 G HN 0.848 nan 8.290 nan 0.000 0.528 52 G N 0.572 109.493 108.800 0.202 0.000 2.395 52 G HA2 0.669 4.623 3.960 -0.010 0.000 0.283 52 G HA3 0.669 4.623 3.960 -0.010 0.000 0.283 52 G C -1.119 173.836 174.900 0.092 0.000 1.178 52 G CA -0.357 44.817 45.100 0.123 0.000 0.837 52 G HN 0.350 nan 8.290 nan 0.000 0.518 53 P HA 0.288 nan 4.420 nan 0.000 0.278 53 P C -0.190 177.041 177.300 -0.115 0.000 1.238 53 P CA -0.519 62.568 63.100 -0.022 0.000 0.794 53 P CB 1.498 33.180 31.700 -0.029 0.000 0.955 54 L N 4.085 125.161 121.223 -0.244 0.000 2.455 54 L HA 0.123 4.457 4.340 -0.010 0.000 0.272 54 L C -1.501 175.016 176.870 -0.589 0.000 1.174 54 L CA -1.451 53.044 54.840 -0.575 0.000 0.869 54 L CB 0.072 41.498 42.059 -1.055 0.000 1.130 54 L HN 0.253 nan 8.230 nan 0.000 0.474 55 P HA 0.092 nan 4.420 nan 0.000 0.255 55 P C -0.853 176.361 177.300 -0.144 0.000 1.427 55 P CA 0.285 63.222 63.100 -0.272 0.000 0.863 55 P CB -0.112 31.453 31.700 -0.226 0.000 1.444 56 F N -3.304 116.487 119.950 -0.266 0.000 2.692 56 F HA 0.817 5.340 4.527 -0.006 0.000 0.320 56 F C -0.682 174.945 175.800 -0.288 0.000 1.123 56 F CA -2.475 55.349 58.000 -0.294 0.000 0.961 56 F CB 0.474 39.258 39.000 -0.359 0.000 1.383 56 F HN -0.330 nan 8.300 nan 0.000 0.483 57 A N 2.198 124.950 122.820 -0.113 0.000 2.492 57 A HA 0.081 4.396 4.320 -0.010 0.000 0.254 57 A C 0.683 178.205 177.584 -0.103 0.000 1.091 57 A CA -0.297 51.629 52.037 -0.184 0.000 0.768 57 A CB -0.282 18.630 19.000 -0.146 0.000 1.028 57 A HN 1.055 nan 8.150 nan 0.000 0.498 58 W N 2.723 123.798 121.300 -0.376 0.000 2.342 58 W HA -0.175 4.481 4.660 -0.005 0.000 0.297 58 W C 0.412 176.974 176.519 0.072 0.000 1.213 58 W CA 2.051 59.285 57.345 -0.184 0.000 1.251 58 W CB -0.121 29.205 29.460 -0.223 0.000 1.136 58 W HN 0.850 nan 8.180 nan 0.000 0.526 59 D N 1.190 121.647 120.400 0.095 0.000 2.239 59 D HA -0.253 4.381 4.640 -0.010 0.000 0.202 59 D C 1.941 178.472 176.300 0.386 0.000 0.993 59 D CA 2.224 56.319 54.000 0.159 0.000 0.874 59 D CB -0.641 40.060 40.800 -0.166 0.000 0.922 59 D HN 0.521 nan 8.370 nan 0.000 0.464 60 I N -2.607 118.136 120.570 0.287 0.000 2.761 60 I HA -0.080 4.084 4.170 -0.010 0.000 0.261 60 I C 1.922 178.267 176.117 0.381 0.000 1.198 60 I CA 0.726 62.339 61.300 0.523 0.000 1.482 60 I CB -0.188 38.055 38.000 0.405 0.000 1.100 60 I HN -0.106 nan 8.210 nan 0.000 0.445 61 L N 1.163 122.364 121.223 -0.036 0.000 2.298 61 L HA 0.011 4.346 4.340 -0.010 0.000 0.209 61 L C 2.932 179.653 176.870 -0.249 0.000 1.084 61 L CA 0.941 55.556 54.840 -0.376 0.000 0.816 61 L CB -0.571 41.038 42.059 -0.749 0.000 0.967 61 L HN 0.399 nan 8.230 nan 0.000 0.460 62 S N 1.010 116.719 115.700 0.014 0.000 2.380 62 S HA -0.137 4.327 4.470 -0.010 0.000 0.229 62 S C -0.631 174.165 174.600 0.327 0.000 1.043 62 S CA 1.277 59.714 58.200 0.395 0.000 1.038 62 S CB -1.905 61.668 63.200 0.621 0.000 0.872 62 S HN 0.251 nan 8.310 nan 0.000 0.456 63 P HA 0.135 nan 4.420 nan 0.000 0.245 63 P C 0.877 178.246 177.300 0.115 0.000 1.212 63 P CA 0.489 63.649 63.100 0.100 0.000 0.774 63 P CB 0.037 31.769 31.700 0.053 0.000 0.999 64 Q N -1.512 118.321 119.800 0.054 0.000 2.408 64 Q HA 0.167 4.502 4.340 -0.010 0.000 0.205 64 Q C 0.614 176.646 176.000 0.055 0.000 0.919 64 Q CA 0.419 56.295 55.803 0.121 0.000 0.932 64 Q CB -0.200 28.559 28.738 0.035 0.000 1.058 64 Q HN 0.336 nan 8.270 nan 0.000 0.517 70 M N 1.141 120.566 119.600 -0.292 0.000 2.144 70 M HA -0.109 4.366 4.480 -0.010 0.000 0.260 70 M C 2.158 178.225 176.300 -0.389 0.000 1.067 70 M CA 2.002 57.076 55.300 -0.377 0.000 1.095 70 M CB -1.488 30.820 32.600 -0.486 0.000 1.365 70 M HN 0.797 nan 8.290 nan 0.000 0.406 71 V N -3.026 116.587 119.914 -0.500 0.000 3.078 71 V HA -0.178 3.936 4.120 -0.010 0.000 0.265 71 V C 1.188 176.898 176.094 -0.640 0.000 1.122 71 V CA 1.070 62.977 62.300 -0.655 0.000 1.141 71 V CB -1.836 29.371 31.823 -1.027 0.000 0.735 71 V HN 0.333 nan 8.190 nan 0.000 0.498 72 Y N 0.130 120.264 120.300 -0.277 0.000 2.583 72 Y HA 0.487 5.030 4.550 -0.011 0.000 0.294 72 Y C 0.732 176.543 175.900 -0.148 0.000 1.170 72 Y CA -0.428 57.555 58.100 -0.195 0.000 1.265 72 Y CB 0.144 38.522 38.460 -0.137 0.000 1.119 72 Y HN 0.080 nan 8.280 nan 0.000 0.522 73 V N 1.382 121.273 119.914 -0.038 0.000 2.383 73 V HA 0.129 4.243 4.120 -0.010 0.000 0.275 73 V C 0.202 176.341 176.094 0.077 0.000 1.036 73 V CA -1.468 60.835 62.300 0.005 0.000 0.889 73 V CB 1.365 33.200 31.823 0.019 0.000 0.985 73 V HN 0.126 nan 8.190 nan 0.000 0.459 74 K N 3.716 124.130 120.400 0.024 0.000 2.383 74 K HA 0.272 4.587 4.320 -0.010 0.000 0.286 74 K C -0.864 175.733 176.600 -0.005 0.000 1.051 74 K CA -0.184 56.137 56.287 0.057 0.000 0.974 74 K CB 0.176 32.711 32.500 0.058 0.000 0.968 74 K HN 0.792 nan 8.250 nan 0.000 0.475 75 H N 3.593 122.670 119.070 0.012 0.000 2.538 75 H HA 0.351 4.901 4.556 -0.010 0.000 0.353 75 H C -2.027 173.310 175.328 0.015 0.000 1.109 75 H CA -1.430 54.615 56.048 -0.005 0.000 1.192 75 H CB 1.439 31.168 29.762 -0.054 0.000 1.555 75 H HN 0.598 nan 8.280 nan 0.000 0.518 76 P HA 0.136 nan 4.420 nan 0.000 0.276 76 P C 0.388 177.737 177.300 0.082 0.000 1.252 76 P CA -0.377 62.774 63.100 0.084 0.000 0.802 76 P CB 1.148 32.893 31.700 0.076 0.000 1.035 77 A N 1.923 124.787 122.820 0.074 0.000 1.927 77 A HA -0.242 4.072 4.320 -0.010 0.000 0.220 77 A C 1.648 179.261 177.584 0.049 0.000 1.185 77 A CA 2.319 54.391 52.037 0.058 0.000 0.639 77 A CB -1.345 17.686 19.000 0.051 0.000 0.820 77 A HN 0.723 nan 8.150 nan 0.000 0.451 78 D N -0.545 119.896 120.400 0.069 0.000 2.347 78 D HA 0.010 4.644 4.640 -0.010 0.000 0.215 78 D C 0.539 176.864 176.300 0.041 0.000 0.976 78 D CA 0.347 54.396 54.000 0.082 0.000 0.884 78 D CB -0.349 40.539 40.800 0.148 0.000 0.915 78 D HN 0.489 nan 8.370 nan 0.000 0.526 79 I N 1.477 122.030 120.570 -0.030 0.000 2.328 79 I HA 0.239 4.403 4.170 -0.010 0.000 0.287 79 I C -2.416 173.608 176.117 -0.155 0.000 1.012 79 I CA -2.322 58.876 61.300 -0.170 0.000 1.195 79 I CB 1.654 39.436 38.000 -0.364 0.000 1.350 79 I HN -0.408 nan 8.210 nan 0.000 0.464 80 P HA -0.046 nan 4.420 nan 0.000 0.262 80 P C -0.485 176.650 177.300 -0.275 0.000 1.199 80 P CA 0.005 63.016 63.100 -0.148 0.000 0.763 80 P CB 0.408 32.062 31.700 -0.077 0.000 0.790 81 D N 2.987 123.186 120.400 -0.335 0.000 2.517 81 D HA -0.016 4.618 4.640 -0.010 0.000 0.220 81 D C 0.963 177.093 176.300 -0.283 0.000 1.158 81 D CA -0.317 53.343 54.000 -0.566 0.000 0.992 81 D CB -0.240 40.237 40.800 -0.537 0.000 1.058 81 D HN 0.336 nan 8.370 nan 0.000 0.516 82 Y N 3.664 123.781 120.300 -0.304 0.000 2.096 82 Y HA -0.347 4.198 4.550 -0.008 0.000 0.278 82 Y C 1.742 177.521 175.900 -0.202 0.000 1.192 82 Y CA 2.062 60.059 58.100 -0.171 0.000 1.143 82 Y CB 0.199 38.609 38.460 -0.084 0.000 0.963 82 Y HN 0.216 nan 8.280 nan 0.000 0.505 83 K N -0.069 120.156 120.400 -0.293 0.000 2.097 83 K HA -0.163 4.152 4.320 -0.010 0.000 0.206 83 K C 2.103 178.454 176.600 -0.415 0.000 1.049 83 K CA 1.842 57.745 56.287 -0.640 0.000 0.933 83 K CB -0.169 31.914 32.500 -0.696 0.000 0.717 83 K HN 0.291 nan 8.250 nan 0.000 0.442 84 K N 0.654 120.886 120.400 -0.279 0.000 2.116 84 K HA 0.016 4.330 4.320 -0.010 0.000 0.203 84 K C 1.898 178.487 176.600 -0.018 0.000 1.052 84 K CA 0.796 57.009 56.287 -0.123 0.000 0.952 84 K CB 0.035 32.411 32.500 -0.207 0.000 0.729 84 K HN 0.079 nan 8.250 nan 0.000 0.446 85 L N 1.221 122.369 121.223 -0.124 0.000 2.376 85 L HA -0.087 4.247 4.340 -0.010 0.000 0.219 85 L C 2.232 179.011 176.870 -0.152 0.000 1.133 85 L CA 0.723 55.500 54.840 -0.105 0.000 0.816 85 L CB -0.418 41.570 42.059 -0.119 0.000 0.933 85 L HN 0.202 nan 8.230 nan 0.000 0.449 86 S N -0.854 114.681 115.700 -0.275 0.000 2.522 86 S HA 0.012 4.476 4.470 -0.010 0.000 0.227 86 S C 0.552 174.896 174.600 -0.426 0.000 0.986 86 S CA -0.011 57.957 58.200 -0.387 0.000 0.929 86 S CB -0.366 62.551 63.200 -0.472 0.000 0.769 86 S HN 0.144 nan 8.310 nan 0.000 0.529 87 F N 2.377 122.302 119.950 -0.041 0.000 2.399 87 F HA 0.451 4.972 4.527 -0.010 0.000 0.328 87 F C -1.280 174.530 175.800 0.016 0.000 1.084 87 F CA -2.337 55.683 58.000 0.033 0.000 1.053 87 F CB 1.112 40.172 39.000 0.100 0.000 1.209 87 F HN -0.108 nan 8.300 nan 0.000 0.502 88 P HA -0.001 nan 4.420 nan 0.000 0.245 88 P C 0.403 177.804 177.300 0.168 0.000 1.212 88 P CA 0.731 63.993 63.100 0.270 0.000 0.774 88 P CB 0.295 32.085 31.700 0.151 0.000 0.999 89 E N 0.897 121.123 120.200 0.043 0.000 2.031 89 E HA 0.153 4.497 4.350 -0.010 0.000 0.193 89 E C 1.332 177.904 176.600 -0.046 0.000 0.994 89 E CA 1.631 58.023 56.400 -0.013 0.000 0.800 89 E CB -0.604 29.066 29.700 -0.050 0.000 0.752 89 E HN 0.383 nan 8.360 nan 0.000 0.447 90 G N -1.277 107.402 108.800 -0.202 0.000 2.345 90 G HA2 0.297 4.251 3.960 -0.010 0.000 0.310 90 G HA3 0.297 4.251 3.960 -0.010 0.000 0.310 90 G C -1.834 172.882 174.900 -0.308 0.000 1.476 90 G CA -0.736 44.236 45.100 -0.212 0.000 0.978 90 G HN 0.074 nan 8.290 nan 0.000 0.656 91 F N 0.223 119.946 119.950 -0.378 0.000 2.654 91 F HA 0.821 5.343 4.527 -0.010 0.000 0.308 91 F C -0.997 174.771 175.800 -0.054 0.000 1.108 91 F CA -0.838 57.000 58.000 -0.271 0.000 0.957 91 F CB 2.181 40.947 39.000 -0.391 0.000 1.309 91 F HN 0.559 nan 8.300 nan 0.000 0.446 92 K N 4.865 124.802 120.400 -0.771 0.000 2.498 92 K HA 0.439 4.754 4.320 -0.010 0.000 0.254 92 K C -1.841 174.385 176.600 -0.623 0.000 0.933 92 K CA -0.767 55.212 56.287 -0.513 0.000 0.806 92 K CB 2.632 34.942 32.500 -0.316 0.000 1.301 92 K HN 0.693 nan 8.250 nan 0.000 0.432 93 W N 1.734 122.787 121.300 -0.410 0.000 3.033 93 W HA 0.604 5.255 4.660 -0.015 0.000 0.336 93 W C -1.175 175.211 176.519 -0.222 0.000 1.173 93 W CA -0.632 56.537 57.345 -0.293 0.000 1.185 93 W CB 1.113 30.568 29.460 -0.009 0.000 1.425 93 W HN 0.497 nan 8.180 nan 0.000 0.536 94 E N 1.683 121.945 120.200 0.103 0.000 2.369 94 E HA 0.629 4.973 4.350 -0.010 0.000 0.270 94 E C -1.348 175.299 176.600 0.079 0.000 0.909 94 E CA -1.167 55.226 56.400 -0.012 0.000 0.775 94 E CB 3.740 33.366 29.700 -0.124 0.000 1.270 94 E HN 0.431 nan 8.360 nan 0.000 0.445 95 R N 1.063 121.575 120.500 0.021 0.000 2.629 95 R HA 0.504 4.838 4.340 -0.010 0.000 0.266 95 R C -2.181 174.029 176.300 -0.150 0.000 1.051 95 R CA -0.616 55.462 56.100 -0.037 0.000 0.895 95 R CB 2.128 32.494 30.300 0.111 0.000 1.246 95 R HN 0.339 nan 8.270 nan 0.000 0.459 96 V N 5.469 125.263 119.914 -0.200 0.000 2.531 96 V HA 0.563 4.677 4.120 -0.010 0.000 0.301 96 V C -0.998 174.904 176.094 -0.319 0.000 1.034 96 V CA -0.645 61.520 62.300 -0.225 0.000 0.865 96 V CB 1.890 33.614 31.823 -0.166 0.000 0.995 96 V HN 0.809 nan 8.190 nan 0.000 0.424 97 M N 6.781 126.165 119.600 -0.360 0.000 2.125 97 M HA 0.538 5.012 4.480 -0.010 0.000 0.321 97 M C -0.816 175.316 176.300 -0.281 0.000 0.983 97 M CA -0.388 54.603 55.300 -0.514 0.000 0.934 97 M CB 1.508 33.691 32.600 -0.695 0.000 1.542 97 M HN 0.548 nan 8.290 nan 0.000 0.424 98 N N 3.562 122.102 118.700 -0.266 0.000 2.457 98 N HA 0.406 5.141 4.740 -0.010 0.000 0.250 98 N C -1.274 174.131 175.510 -0.175 0.000 0.982 98 N CA -0.045 52.931 53.050 -0.124 0.000 0.941 98 N CB 0.910 39.349 38.487 -0.079 0.000 1.120 98 N HN 0.385 nan 8.380 nan 0.000 0.505 99 F N 0.833 120.744 119.950 -0.066 0.000 2.375 99 F HA 0.124 4.641 4.527 -0.016 0.000 0.333 99 F C 2.116 177.885 175.800 -0.051 0.000 1.104 99 F CA -0.747 57.209 58.000 -0.072 0.000 1.149 99 F CB 0.987 40.010 39.000 0.038 0.000 1.190 99 F HN 0.480 nan 8.300 nan 0.000 0.533 100 E N -0.153 120.098 120.200 0.085 0.000 2.265 100 E HA -0.202 4.142 4.350 -0.010 0.000 0.196 100 E C 0.441 177.144 176.600 0.172 0.000 0.996 100 E CA 1.455 57.920 56.400 0.107 0.000 0.832 100 E CB -0.390 29.360 29.700 0.082 0.000 0.756 100 E HN 0.673 nan 8.360 nan 0.000 0.491 101 D N -0.523 120.045 120.400 0.279 0.000 2.358 101 D HA 0.150 4.784 4.640 -0.010 0.000 0.224 101 D C 1.233 177.609 176.300 0.127 0.000 1.123 101 D CA 0.315 54.451 54.000 0.227 0.000 0.833 101 D CB 0.576 41.557 40.800 0.303 0.000 0.946 101 D HN 0.334 nan 8.370 nan 0.000 0.505 102 G N -0.777 108.075 108.800 0.087 0.000 2.232 102 G HA2 -0.163 3.791 3.960 -0.010 0.000 0.226 102 G HA3 -0.163 3.791 3.960 -0.010 0.000 0.226 102 G C 0.710 175.535 174.900 -0.126 0.000 0.996 102 G CA -0.187 44.909 45.100 -0.006 0.000 0.626 102 G HN 0.768 nan 8.290 nan 0.000 0.509 103 G N -0.212 108.457 108.800 -0.220 0.000 2.380 103 G HA2 0.560 4.514 3.960 -0.010 0.000 0.242 103 G HA3 0.560 4.514 3.960 -0.010 0.000 0.242 103 G C -0.229 174.415 174.900 -0.427 0.000 1.298 103 G CA 0.703 45.292 45.100 -0.852 0.000 0.878 103 G HN 1.141 nan 8.290 nan 0.000 0.542 104 V N 2.515 122.116 119.914 -0.521 0.000 2.709 104 V HA 0.530 4.644 4.120 -0.010 0.000 0.308 104 V C -0.339 175.633 176.094 -0.203 0.000 1.062 104 V CA -0.701 61.484 62.300 -0.193 0.000 0.901 104 V CB 1.992 33.719 31.823 -0.161 0.000 1.003 104 V HN 0.591 nan 8.190 nan 0.000 0.425 105 V N 3.081 122.933 119.914 -0.102 0.000 2.709 105 V HA 0.745 4.859 4.120 -0.010 0.000 0.308 105 V C -0.070 175.836 176.094 -0.312 0.000 1.062 105 V CA -0.443 61.705 62.300 -0.254 0.000 0.901 105 V CB 2.549 34.207 31.823 -0.275 0.000 1.003 105 V HN 1.040 nan 8.190 nan 0.000 0.425 106 T N 1.387 115.723 114.554 -0.364 0.000 2.841 106 T HA 0.862 5.206 4.350 -0.010 0.000 0.283 106 T C -0.901 173.594 174.700 -0.341 0.000 1.000 106 T CA -0.692 61.235 62.100 -0.289 0.000 0.977 106 T CB 1.688 70.434 68.868 -0.205 0.000 0.979 106 T HN 0.392 nan 8.240 nan 0.000 0.446 107 V N 1.822 121.582 119.914 -0.257 0.000 2.735 107 V HA 0.838 4.953 4.120 -0.010 0.000 0.310 107 V C 0.015 175.950 176.094 -0.266 0.000 1.061 107 V CA -0.785 61.382 62.300 -0.222 0.000 0.913 107 V CB 2.020 33.791 31.823 -0.085 0.000 1.005 107 V HN 1.136 nan 8.190 nan 0.000 0.428 108 T N 3.222 117.571 114.554 -0.341 0.000 2.921 108 T HA 0.498 4.843 4.350 -0.010 0.000 0.297 108 T C -1.322 173.048 174.700 -0.551 0.000 1.013 108 T CA -0.359 61.496 62.100 -0.409 0.000 0.990 108 T CB 1.590 70.306 68.868 -0.254 0.000 1.023 108 T HN 0.781 nan 8.240 nan 0.000 0.447 109 Q N 3.161 122.488 119.800 -0.789 0.000 2.397 109 Q HA 0.363 4.697 4.340 -0.010 0.000 0.275 109 Q C -1.935 173.784 176.000 -0.469 0.000 1.090 109 Q CA -0.620 54.726 55.803 -0.763 0.000 0.809 109 Q CB 2.416 30.285 28.738 -1.449 0.000 1.362 109 Q HN 0.742 nan 8.270 nan 0.000 0.431 110 D N 1.266 121.539 120.400 -0.210 0.000 2.391 110 D HA 0.400 5.034 4.640 -0.010 0.000 0.245 110 D C -1.328 175.054 176.300 0.137 0.000 1.069 110 D CA -0.130 53.838 54.000 -0.053 0.000 0.831 110 D CB 1.641 42.431 40.800 -0.017 0.000 1.204 110 D HN 0.363 nan 8.370 nan 0.000 0.503 111 S N 1.487 117.341 115.700 0.255 0.000 2.449 111 S HA 0.583 5.048 4.470 -0.010 0.000 0.310 111 S C -0.480 174.454 174.600 0.555 0.000 1.096 111 S CA -0.698 57.838 58.200 0.559 0.000 1.095 111 S CB 1.377 65.029 63.200 0.753 0.000 1.007 111 S HN 0.524 nan 8.310 nan 0.000 0.474 112 S N 2.241 118.300 115.700 0.597 0.000 2.595 112 S HA 0.773 5.237 4.470 -0.010 0.000 0.281 112 S C -1.305 173.615 174.600 0.533 0.000 1.117 112 S CA -0.909 57.597 58.200 0.510 0.000 0.873 112 S CB 1.346 64.715 63.200 0.281 0.000 1.108 112 S HN 0.453 nan 8.310 nan 0.000 0.477 113 L N 1.820 123.301 121.223 0.430 0.000 2.316 113 L HA 0.730 5.064 4.340 -0.010 0.000 0.280 113 L C -0.810 176.105 176.870 0.075 0.000 1.006 113 L CA -0.092 54.850 54.840 0.171 0.000 0.836 113 L CB 1.301 43.441 42.059 0.136 0.000 1.221 113 L HN 0.923 nan 8.230 nan 0.000 0.418 114 Q N 3.015 122.819 119.800 0.007 0.000 2.305 114 Q HA 0.454 4.788 4.340 -0.010 0.000 0.271 114 Q C -0.651 175.325 176.000 -0.040 0.000 1.046 114 Q CA -0.188 55.618 55.803 0.005 0.000 0.798 114 Q CB 1.572 30.333 28.738 0.039 0.000 1.286 114 Q HN 0.673 nan 8.270 nan 0.000 0.435 115 D N 3.150 123.529 120.400 -0.036 0.000 2.983 115 D HA -0.221 4.413 4.640 -0.010 0.000 0.225 115 D C 0.483 176.735 176.300 -0.079 0.000 1.174 115 D CA 1.682 55.657 54.000 -0.043 0.000 0.831 115 D CB -1.275 39.510 40.800 -0.026 0.000 1.104 115 D HN 1.124 nan 8.370 nan 0.000 0.421 116 G N -0.765 107.958 108.800 -0.129 0.000 2.143 116 G HA2 -0.312 3.642 3.960 -0.010 0.000 0.249 116 G HA3 -0.312 3.642 3.960 -0.010 0.000 0.249 116 G C 0.323 175.041 174.900 -0.303 0.000 0.981 116 G CA 0.521 45.503 45.100 -0.197 0.000 0.665 116 G HN 0.945 nan 8.290 nan 0.000 0.528 117 C N 0.093 119.219 119.300 -0.291 0.000 2.626 117 C HA 0.808 5.262 4.460 -0.010 0.000 0.310 117 C C 0.365 175.179 174.990 -0.295 0.000 1.191 117 C CA -1.580 57.262 59.018 -0.293 0.000 1.517 117 C CB 0.231 27.899 27.740 -0.120 0.000 2.102 117 C HN 0.338 nan 8.230 nan 0.000 0.479 118 F N 5.502 125.379 119.950 -0.122 0.000 2.443 118 F HA 0.531 5.054 4.527 -0.008 0.000 0.353 118 F C 0.703 176.381 175.800 -0.203 0.000 1.101 118 F CA -0.377 57.506 58.000 -0.194 0.000 1.226 118 F CB 0.642 39.418 39.000 -0.373 0.000 1.140 118 F HN 0.263 nan 8.300 nan 0.000 0.557 119 I N 4.292 124.948 120.570 0.142 0.000 2.389 119 I HA 0.234 4.398 4.170 -0.010 0.000 0.288 119 I C -0.943 175.356 176.117 0.303 0.000 0.999 119 I CA -1.088 60.295 61.300 0.139 0.000 1.129 119 I CB 0.930 39.025 38.000 0.159 0.000 1.288 119 I HN 0.385 nan 8.210 nan 0.000 0.444 120 Y N 4.795 125.257 120.300 0.270 0.000 2.341 120 Y HA 0.483 5.029 4.550 -0.007 0.000 0.338 120 Y C 0.245 176.250 175.900 0.176 0.000 0.965 120 Y CA -1.494 56.741 58.100 0.224 0.000 1.108 120 Y CB 1.601 40.212 38.460 0.253 0.000 1.180 120 Y HN 0.335 nan 8.280 nan 0.000 0.458 121 K N 3.138 123.693 120.400 0.258 0.000 2.394 121 K HA 0.677 4.992 4.320 -0.010 0.000 0.260 121 K C -1.344 175.276 176.600 0.033 0.000 0.967 121 K CA -0.708 55.664 56.287 0.141 0.000 0.855 121 K CB 2.106 34.660 32.500 0.090 0.000 1.101 121 K HN 0.349 nan 8.250 nan 0.000 0.433 122 V N 3.038 122.979 119.914 0.046 0.000 2.555 122 V HA 0.398 4.512 4.120 -0.010 0.000 0.302 122 V C -0.380 175.694 176.094 -0.034 0.000 1.038 122 V CA -0.957 61.309 62.300 -0.058 0.000 0.887 122 V CB 1.684 33.502 31.823 -0.008 0.000 0.991 122 V HN 0.637 nan 8.190 nan 0.000 0.434 123 K N 3.802 124.152 120.400 -0.085 0.000 2.376 123 K HA 0.612 4.927 4.320 -0.010 0.000 0.257 123 K C -1.585 175.021 176.600 0.009 0.000 0.939 123 K CA -0.432 55.826 56.287 -0.048 0.000 0.809 123 K CB 2.464 34.915 32.500 -0.081 0.000 1.121 123 K HN 0.631 nan 8.250 nan 0.000 0.425 124 F N 4.151 124.009 119.950 -0.152 0.000 2.547 124 F HA 0.541 5.068 4.527 -0.002 0.000 0.316 124 F C -1.180 174.557 175.800 -0.106 0.000 1.121 124 F CA -0.825 57.108 58.000 -0.111 0.000 0.911 124 F CB 1.070 40.036 39.000 -0.055 0.000 1.179 124 F HN 0.349 nan 8.300 nan 0.000 0.443 125 I N 5.184 125.645 120.570 -0.183 0.000 2.468 125 I HA 0.444 4.608 4.170 -0.010 0.000 0.285 125 I C -0.283 175.701 176.117 -0.223 0.000 1.039 125 I CA -0.693 60.549 61.300 -0.096 0.000 1.074 125 I CB 1.951 39.893 38.000 -0.096 0.000 1.228 125 I HN 0.746 nan 8.210 nan 0.000 0.436 126 G N 5.933 114.735 108.800 0.004 0.000 2.417 126 G HA2 0.685 4.639 3.960 -0.010 0.000 0.320 126 G HA3 0.685 4.639 3.960 -0.010 0.000 0.320 126 G C -0.746 174.219 174.900 0.109 0.000 1.204 126 G CA -0.485 44.675 45.100 0.100 0.000 0.923 126 G HN 0.483 nan 8.290 nan 0.000 0.466 127 V N 0.389 120.257 119.914 -0.077 0.000 3.160 127 V HA 0.760 4.874 4.120 -0.010 0.000 0.310 127 V C 0.497 176.398 176.094 -0.321 0.000 1.181 127 V CA -1.079 61.156 62.300 -0.107 0.000 1.047 127 V CB 1.717 33.482 31.823 -0.097 0.000 1.068 127 V HN 0.823 nan 8.190 nan 0.000 0.441 128 N N -0.342 118.253 118.700 -0.176 0.000 2.714 128 N HA -0.211 4.523 4.740 -0.010 0.000 0.250 128 N C -0.871 174.501 175.510 -0.230 0.000 1.117 128 N CA 1.045 53.985 53.050 -0.183 0.000 0.719 128 N CB -1.580 36.797 38.487 -0.184 0.000 1.081 128 N HN 0.744 nan 8.380 nan 0.000 0.557 129 F N 1.259 121.171 119.950 -0.063 0.000 2.424 129 F HA 0.344 4.874 4.527 0.006 0.000 0.356 129 F C -1.265 174.510 175.800 -0.042 0.000 1.110 129 F CA -1.588 56.366 58.000 -0.076 0.000 1.161 129 F CB 0.774 39.692 39.000 -0.136 0.000 1.115 129 F HN -0.024 nan 8.300 nan 0.000 0.507 130 P HA -0.002 nan 4.420 nan 0.000 0.268 130 P C 0.423 177.763 177.300 0.067 0.000 1.205 130 P CA -0.010 63.140 63.100 0.083 0.000 0.771 130 P CB 1.170 32.908 31.700 0.064 0.000 0.858 131 S N 1.324 117.051 115.700 0.044 0.000 2.419 131 S HA -0.180 4.284 4.470 -0.010 0.000 0.233 131 S C 1.114 175.715 174.600 0.002 0.000 1.016 131 S CA 1.378 59.593 58.200 0.025 0.000 0.974 131 S CB -0.796 62.418 63.200 0.023 0.000 0.786 131 S HN 0.615 nan 8.310 nan 0.000 0.492 132 D N 1.356 121.756 120.400 0.001 0.000 2.349 132 D HA 0.207 4.842 4.640 -0.010 0.000 0.214 132 D C 0.876 177.154 176.300 -0.037 0.000 1.063 132 D CA 0.110 54.100 54.000 -0.016 0.000 0.847 132 D CB -0.569 40.227 40.800 -0.008 0.000 0.933 132 D HN 0.434 nan 8.370 nan 0.000 0.513 133 G N 1.880 110.657 108.800 -0.038 0.000 2.572 133 G HA2 0.258 4.212 3.960 -0.010 0.000 0.261 133 G HA3 0.258 4.212 3.960 -0.010 0.000 0.261 133 G C -1.283 173.512 174.900 -0.175 0.000 1.197 133 G CA -1.006 44.041 45.100 -0.088 0.000 0.870 133 G HN -0.107 nan 8.290 nan 0.000 0.548 134 P HA -0.092 nan 4.420 nan 0.000 0.222 134 P C 1.769 178.882 177.300 -0.311 0.000 1.147 134 P CA 0.544 63.431 63.100 -0.356 0.000 0.790 134 P CB 0.238 31.604 31.700 -0.556 0.000 0.780 135 V N -0.014 119.708 119.914 -0.320 0.000 2.302 135 V HA -0.155 3.959 4.120 -0.010 0.000 0.243 135 V C 2.631 178.591 176.094 -0.223 0.000 1.036 135 V CA 1.629 63.752 62.300 -0.296 0.000 1.020 135 V CB -0.984 30.509 31.823 -0.550 0.000 0.657 135 V HN 0.011 nan 8.190 nan 0.000 0.453 136 M N -0.544 118.946 119.600 -0.184 0.000 2.394 136 M HA -0.018 4.456 4.480 -0.010 0.000 0.264 136 M C 1.810 178.055 176.300 -0.090 0.000 1.073 136 M CA 1.230 56.470 55.300 -0.100 0.000 1.111 136 M CB -0.886 31.684 32.600 -0.050 0.000 1.401 136 M HN 0.346 nan 8.290 nan 0.000 0.448 137 Q N 0.551 120.285 119.800 -0.110 0.000 2.319 137 Q HA 0.110 4.445 4.340 -0.010 0.000 0.202 137 Q C -0.127 175.803 176.000 -0.117 0.000 0.896 137 Q CA -0.002 55.742 55.803 -0.099 0.000 0.942 137 Q CB 0.336 29.020 28.738 -0.089 0.000 1.083 137 Q HN 0.472 nan 8.270 nan 0.000 0.510 138 K N 0.949 121.260 120.400 -0.148 0.000 3.148 138 K HA -0.159 4.156 4.320 -0.010 0.000 0.267 138 K C 0.221 176.730 176.600 -0.153 0.000 0.996 138 K CA 0.326 56.508 56.287 -0.175 0.000 0.737 138 K CB -0.624 31.763 32.500 -0.189 0.000 1.308 138 K HN 0.001 nan 8.250 nan 0.000 0.470 139 K N 0.207 120.515 120.400 -0.153 0.000 2.397 139 K HA 0.019 4.333 4.320 -0.010 0.000 0.202 139 K C 0.703 177.226 176.600 -0.128 0.000 1.022 139 K CA 0.484 56.693 56.287 -0.129 0.000 1.141 139 K CB 0.631 33.056 32.500 -0.125 0.000 0.857 139 K HN 0.536 nan 8.250 nan 0.000 0.514 140 T N -1.703 112.764 114.554 -0.144 0.000 2.889 140 T HA 0.432 4.776 4.350 -0.010 0.000 0.291 140 T C 0.681 175.316 174.700 -0.108 0.000 0.995 140 T CA -0.520 61.504 62.100 -0.126 0.000 1.092 140 T CB 1.189 69.972 68.868 -0.142 0.000 0.954 140 T HN -0.035 nan 8.240 nan 0.000 0.506 141 M N 2.488 122.039 119.600 -0.081 0.000 2.963 141 M HA 0.386 4.860 4.480 -0.010 0.000 0.350 141 M C 0.759 177.053 176.300 -0.010 0.000 1.253 141 M CA -0.196 55.082 55.300 -0.036 0.000 0.856 141 M CB 0.219 32.808 32.600 -0.019 0.000 1.356 141 M HN 1.261 nan 8.290 nan 0.000 0.510 142 G N 0.172 108.939 108.800 -0.056 0.000 2.707 142 G HA2 -0.189 3.765 3.960 -0.010 0.000 0.686 142 G HA3 -0.189 3.765 3.960 -0.010 0.000 0.686 142 G C -1.372 173.499 174.900 -0.048 0.000 1.315 142 G CA -1.099 43.998 45.100 -0.005 0.000 0.832 142 G HN 0.491 nan 8.290 nan 0.000 0.573 143 W N 0.535 121.931 121.300 0.159 0.000 2.303 143 W HA 0.607 5.257 4.660 -0.017 0.000 0.334 143 W C 0.873 177.456 176.519 0.107 0.000 1.197 143 W CA -0.533 56.890 57.345 0.131 0.000 1.262 143 W CB 0.817 30.335 29.460 0.097 0.000 1.153 143 W HN 0.513 nan 8.180 nan 0.000 0.596 144 E N 0.956 121.382 120.200 0.377 0.000 2.318 144 E HA 0.409 4.754 4.350 -0.010 0.000 0.265 144 E C -0.102 176.599 176.600 0.169 0.000 1.069 144 E CA -0.404 56.135 56.400 0.231 0.000 0.893 144 E CB 1.187 30.992 29.700 0.175 0.000 1.076 144 E HN 0.482 nan 8.360 nan 0.000 0.414 145 A N 1.531 124.411 122.820 0.100 0.000 2.498 145 A HA 0.281 4.595 4.320 -0.010 0.000 0.239 145 A C 0.327 177.904 177.584 -0.012 0.000 1.068 145 A CA 0.145 52.206 52.037 0.040 0.000 0.766 145 A CB 0.089 19.109 19.000 0.033 0.000 1.003 145 A HN 0.553 nan 8.150 nan 0.000 0.497 146 S N 0.500 116.158 115.700 -0.069 0.000 2.667 146 S HA 0.845 5.310 4.470 -0.010 0.000 0.292 146 S C -0.560 173.970 174.600 -0.116 0.000 1.126 146 S CA -0.516 57.616 58.200 -0.114 0.000 0.881 146 S CB 1.872 64.944 63.200 -0.213 0.000 1.132 146 S HN 0.763 nan 8.310 nan 0.000 0.492 147 T N 1.300 115.790 114.554 -0.108 0.000 2.906 147 T HA 0.426 4.770 4.350 -0.010 0.000 0.302 147 T C -0.965 173.705 174.700 -0.051 0.000 1.002 147 T CA -0.455 61.603 62.100 -0.071 0.000 0.988 147 T CB 1.157 69.986 68.868 -0.065 0.000 0.972 147 T HN 0.741 nan 8.240 nan 0.000 0.447 148 E N 2.445 122.589 120.200 -0.093 0.000 2.301 148 E HA 0.335 4.679 4.350 -0.010 0.000 0.275 148 E C -0.140 176.362 176.600 -0.163 0.000 1.030 148 E CA -0.893 55.420 56.400 -0.146 0.000 0.852 148 E CB 0.753 30.328 29.700 -0.209 0.000 1.060 148 E HN 0.258 nan 8.360 nan 0.000 0.401 149 R N 5.017 125.381 120.500 -0.228 0.000 2.265 149 R HA 0.296 4.630 4.340 -0.010 0.000 0.328 149 R C -1.564 174.452 176.300 -0.474 0.000 0.969 149 R CA -0.574 55.234 56.100 -0.486 0.000 0.832 149 R CB -0.029 30.106 30.300 -0.275 0.000 1.139 149 R HN 0.456 nan 8.270 nan 0.000 0.457 150 L N 5.993 126.793 121.223 -0.705 0.000 2.334 150 L HA 0.613 4.947 4.340 -0.010 0.000 0.273 150 L C -0.759 175.884 176.870 -0.379 0.000 1.013 150 L CA -0.870 53.656 54.840 -0.523 0.000 0.816 150 L CB 1.486 43.174 42.059 -0.618 0.000 1.278 150 L HN 0.587 nan 8.230 nan 0.000 0.431 151 Y N 0.272 120.411 120.300 -0.269 0.000 2.592 151 Y HA 0.767 5.308 4.550 -0.014 0.000 0.334 151 Y C -3.128 172.737 175.900 -0.059 0.000 1.136 151 Y CA -2.435 55.592 58.100 -0.121 0.000 1.042 151 Y CB 1.209 39.623 38.460 -0.077 0.000 1.325 151 Y HN 0.332 nan 8.280 nan 0.000 0.457 152 P HA 0.473 nan 4.420 nan 0.000 0.286 152 P C -1.336 175.980 177.300 0.027 0.000 1.261 152 P CA -0.385 62.669 63.100 -0.077 0.000 0.821 152 P CB 2.364 34.053 31.700 -0.019 0.000 1.013 153 R N 1.899 122.369 120.500 -0.049 0.000 2.579 153 R HA 0.182 4.516 4.340 -0.010 0.000 0.260 153 R C -0.925 175.361 176.300 -0.023 0.000 1.103 153 R CA -0.314 55.801 56.100 0.025 0.000 0.942 153 R CB 0.747 31.118 30.300 0.120 0.000 1.251 153 R HN 0.373 nan 8.270 nan 0.000 0.450 154 D N 2.763 123.163 120.400 -0.000 0.000 2.911 154 D HA -0.190 4.444 4.640 -0.010 0.000 0.227 154 D C 0.718 177.012 176.300 -0.011 0.000 1.164 154 D CA 2.215 56.211 54.000 -0.007 0.000 0.782 154 D CB -0.924 39.867 40.800 -0.015 0.000 1.094 154 D HN 1.078 nan 8.370 nan 0.000 0.425 155 G N -2.050 106.744 108.800 -0.010 0.000 2.179 155 G HA2 -0.251 3.703 3.960 -0.010 0.000 0.260 155 G HA3 -0.251 3.703 3.960 -0.010 0.000 0.260 155 G C 0.481 175.381 174.900 -0.001 0.000 0.977 155 G CA 1.211 46.316 45.100 0.008 0.000 0.641 155 G HN 1.232 nan 8.290 nan 0.000 0.533 156 V N -2.470 117.401 119.914 -0.072 0.000 3.166 156 V HA 0.929 5.043 4.120 -0.010 0.000 0.317 156 V C 0.117 176.009 176.094 -0.337 0.000 1.136 156 V CA -1.392 60.816 62.300 -0.153 0.000 1.035 156 V CB 2.034 33.815 31.823 -0.069 0.000 1.110 156 V HN 0.824 nan 8.190 nan 0.000 0.450 157 L N 1.876 122.816 121.223 -0.473 0.000 2.282 157 L HA 0.639 4.974 4.340 -0.010 0.000 0.288 157 L C -0.122 176.592 176.870 -0.260 0.000 1.033 157 L CA 0.020 54.612 54.840 -0.413 0.000 0.807 157 L CB 0.848 42.602 42.059 -0.509 0.000 1.209 157 L HN 0.825 nan 8.230 nan 0.000 0.423 158 K N 3.330 123.424 120.400 -0.511 0.000 2.281 158 K HA 0.884 5.198 4.320 -0.010 0.000 0.242 158 K C -0.645 175.622 176.600 -0.556 0.000 0.971 158 K CA -0.958 54.967 56.287 -0.603 0.000 0.834 158 K CB 2.099 34.134 32.500 -0.776 0.000 1.181 158 K HN 0.799 nan 8.250 nan 0.000 0.435 159 G N 1.131 109.729 108.800 -0.336 0.000 2.706 159 G HA2 0.478 4.432 3.960 -0.010 0.000 0.297 159 G HA3 0.478 4.432 3.960 -0.010 0.000 0.297 159 G C -1.592 173.239 174.900 -0.116 0.000 1.403 159 G CA -0.390 44.606 45.100 -0.173 0.000 0.954 159 G HN 0.426 nan 8.290 nan 0.000 0.500 160 E N -0.028 120.118 120.200 -0.090 0.000 2.256 160 E HA 0.643 4.987 4.350 -0.010 0.000 0.268 160 E C -0.586 175.915 176.600 -0.165 0.000 0.877 160 E CA -0.465 55.871 56.400 -0.106 0.000 0.757 160 E CB 2.574 32.224 29.700 -0.083 0.000 1.183 160 E HN 0.531 nan 8.360 nan 0.000 0.418 161 I N 0.754 121.207 120.570 -0.195 0.000 2.647 161 I HA 0.409 4.573 4.170 -0.010 0.000 0.295 161 I C -0.700 175.249 176.117 -0.280 0.000 1.078 161 I CA -0.925 60.229 61.300 -0.244 0.000 1.048 161 I CB 2.113 39.906 38.000 -0.345 0.000 1.239 161 I HN 0.477 nan 8.210 nan 0.000 0.421 162 H N 4.352 123.361 119.070 -0.102 0.000 2.690 162 H HA 0.404 4.946 4.556 -0.023 0.000 0.280 162 H C -0.773 174.490 175.328 -0.108 0.000 1.138 162 H CA -0.460 55.544 56.048 -0.074 0.000 1.241 162 H CB 0.948 30.681 29.762 -0.047 0.000 1.394 162 H HN 0.375 nan 8.280 nan 0.000 0.489 163 K N 1.651 122.042 120.400 -0.015 0.000 2.185 163 K HA 0.846 5.160 4.320 -0.010 0.000 0.240 163 K C -0.880 175.827 176.600 0.178 0.000 0.983 163 K CA -0.999 55.275 56.287 -0.021 0.000 0.873 163 K CB 1.959 34.244 32.500 -0.358 0.000 1.118 163 K HN 0.502 nan 8.250 nan 0.000 0.441 164 A N 1.725 124.731 122.820 0.310 0.000 2.520 164 A HA 0.507 4.821 4.320 -0.010 0.000 0.298 164 A C -1.509 176.273 177.584 0.330 0.000 1.051 164 A CA -0.728 51.481 52.037 0.286 0.000 0.690 164 A CB 0.859 19.940 19.000 0.135 0.000 1.281 164 A HN 0.581 nan 8.150 nan 0.000 0.402 165 L N 2.196 123.509 121.223 0.150 0.000 2.289 165 L HA 0.392 4.726 4.340 -0.010 0.000 0.285 165 L C 0.169 177.110 176.870 0.117 0.000 1.049 165 L CA -0.565 54.243 54.840 -0.054 0.000 0.804 165 L CB 1.667 43.645 42.059 -0.136 0.000 1.195 165 L HN 0.712 nan 8.230 nan 0.000 0.428 166 K N 4.186 124.615 120.400 0.047 0.000 2.298 166 K HA 0.415 4.729 4.320 -0.010 0.000 0.280 166 K C -0.808 175.753 176.600 -0.065 0.000 1.032 166 K CA -0.289 55.979 56.287 -0.031 0.000 0.958 166 K CB 0.894 33.384 32.500 -0.016 0.000 0.978 166 K HN 0.419 nan 8.250 nan 0.000 0.472 167 L N 2.911 124.067 121.223 -0.112 0.000 2.322 167 L HA 0.213 4.548 4.340 -0.010 0.000 0.279 167 L C 1.608 178.432 176.870 -0.077 0.000 1.036 167 L CA -0.426 54.366 54.840 -0.080 0.000 0.807 167 L CB 1.337 43.359 42.059 -0.061 0.000 1.226 167 L HN 0.695 nan 8.230 nan 0.000 0.433 168 K N 1.059 121.420 120.400 -0.064 0.000 2.026 168 K HA -0.161 4.153 4.320 -0.010 0.000 0.208 168 K C 0.555 177.131 176.600 -0.041 0.000 1.048 168 K CA 1.847 58.106 56.287 -0.048 0.000 0.929 168 K CB 0.184 32.656 32.500 -0.047 0.000 0.713 168 K HN 0.648 nan 8.250 nan 0.000 0.439 169 D N -0.345 120.029 120.400 -0.043 0.000 2.336 169 D HA 0.141 4.775 4.640 -0.010 0.000 0.229 169 D C -0.020 176.259 176.300 -0.035 0.000 1.061 169 D CA 0.774 54.754 54.000 -0.033 0.000 0.875 169 D CB 0.644 41.426 40.800 -0.029 0.000 0.904 169 D HN 0.472 nan 8.370 nan 0.000 0.525 170 G N -1.116 107.652 108.800 -0.052 0.000 2.692 170 G HA2 0.406 4.360 3.960 -0.010 0.000 0.686 170 G HA3 0.406 4.360 3.960 -0.010 0.000 0.686 170 G C 0.276 175.124 174.900 -0.086 0.000 1.243 170 G CA -0.687 44.372 45.100 -0.068 0.000 0.782 170 G HN 0.826 nan 8.290 nan 0.000 0.625 171 G N 0.226 108.936 108.800 -0.150 0.000 2.610 171 G HA2 0.429 4.383 3.960 -0.010 0.000 0.304 171 G HA3 0.429 4.383 3.960 -0.010 0.000 0.304 171 G C -0.591 174.108 174.900 -0.335 0.000 1.309 171 G CA 0.564 45.580 45.100 -0.140 0.000 0.906 171 G HN 2.093 nan 8.290 nan 0.000 0.521 172 H N -1.697 117.424 119.070 0.085 0.000 2.821 172 H HA 0.623 5.173 4.556 -0.010 0.000 0.373 172 H C -1.216 174.229 175.328 0.196 0.000 1.165 172 H CA -0.439 55.680 56.048 0.117 0.000 1.154 172 H CB 1.985 31.803 29.762 0.093 0.000 1.765 172 H HN 0.708 nan 8.280 nan 0.000 0.549 173 Y N 3.013 123.424 120.300 0.184 0.000 2.388 173 Y HA 0.359 4.907 4.550 -0.003 0.000 0.328 173 Y C -1.391 174.629 175.900 0.200 0.000 0.963 173 Y CA -1.164 57.033 58.100 0.162 0.000 1.240 173 Y CB 0.262 38.795 38.460 0.122 0.000 1.118 173 Y HN 0.477 nan 8.280 nan 0.000 0.484 174 L N 6.729 127.932 121.223 -0.034 0.000 2.380 174 L HA 0.592 4.926 4.340 -0.010 0.000 0.273 174 L C -0.639 176.105 176.870 -0.208 0.000 1.138 174 L CA -0.853 53.947 54.840 -0.067 0.000 0.832 174 L CB 0.635 42.696 42.059 0.003 0.000 1.124 174 L HN 0.334 nan 8.230 nan 0.000 0.454 175 V N 1.754 121.618 119.914 -0.084 0.000 2.733 175 V HA 0.330 4.444 4.120 -0.010 0.000 0.306 175 V C -0.463 175.651 176.094 0.033 0.000 1.084 175 V CA -0.724 61.469 62.300 -0.179 0.000 0.905 175 V CB 2.024 33.737 31.823 -0.184 0.000 1.010 175 V HN 0.758 nan 8.190 nan 0.000 0.424 176 E N 2.974 123.164 120.200 -0.016 0.000 2.151 176 E HA 0.546 4.890 4.350 -0.010 0.000 0.275 176 E C -1.818 174.828 176.600 0.076 0.000 0.936 176 E CA -0.538 55.888 56.400 0.043 0.000 0.777 176 E CB 1.133 30.833 29.700 0.001 0.000 1.108 176 E HN 0.493 nan 8.360 nan 0.000 0.401 177 F N 3.088 122.893 119.950 -0.242 0.000 2.421 177 F HA 0.409 4.927 4.527 -0.014 0.000 0.337 177 F C 0.172 175.843 175.800 -0.214 0.000 1.105 177 F CA -0.704 57.158 58.000 -0.230 0.000 1.049 177 F CB 1.496 40.346 39.000 -0.250 0.000 1.139 177 F HN 0.226 nan 8.300 nan 0.000 0.479 178 K N 2.506 122.872 120.400 -0.056 0.000 2.579 178 K HA 0.548 4.863 4.320 -0.010 0.000 0.250 178 K C -1.087 175.419 176.600 -0.157 0.000 0.952 178 K CA -0.508 55.718 56.287 -0.100 0.000 0.857 178 K CB 1.983 34.423 32.500 -0.101 0.000 1.123 178 K HN 0.518 nan 8.250 nan 0.000 0.433 179 S N 2.749 118.310 115.700 -0.232 0.000 2.568 179 S HA 0.596 5.061 4.470 -0.010 0.000 0.302 179 S C -0.500 173.743 174.600 -0.595 0.000 1.082 179 S CA -0.870 57.077 58.200 -0.422 0.000 1.009 179 S CB 1.148 63.996 63.200 -0.586 0.000 1.069 179 S HN 0.358 nan 8.310 nan 0.000 0.500 180 I N 2.247 122.459 120.570 -0.597 0.000 2.447 180 I HA 0.340 4.504 4.170 -0.010 0.000 0.287 180 I C -1.458 174.368 176.117 -0.485 0.000 1.023 180 I CA -0.664 60.353 61.300 -0.472 0.000 1.083 180 I CB 0.760 38.614 38.000 -0.244 0.000 1.245 180 I HN 0.665 nan 8.210 nan 0.000 0.434 181 Y N 6.037 126.319 120.300 -0.031 0.000 2.342 181 Y HA 0.604 5.151 4.550 -0.005 0.000 0.338 181 Y C 0.125 176.072 175.900 0.078 0.000 0.965 181 Y CA -0.714 57.439 58.100 0.088 0.000 1.159 181 Y CB 1.649 40.314 38.460 0.341 0.000 1.157 181 Y HN 0.419 nan 8.280 nan 0.000 0.486 182 M N 3.623 123.156 119.600 -0.112 0.000 2.085 182 M HA 0.612 5.086 4.480 -0.010 0.000 0.309 182 M C -0.354 175.832 176.300 -0.189 0.000 0.947 182 M CA -0.659 54.616 55.300 -0.042 0.000 0.918 182 M CB 1.684 34.206 32.600 -0.129 0.000 1.504 182 M HN 0.688 nan 8.290 nan 0.000 0.420 183 A N 2.660 125.519 122.820 0.066 0.000 2.371 183 A HA 0.299 4.613 4.320 -0.010 0.000 0.257 183 A C 1.065 178.599 177.584 -0.084 0.000 1.089 183 A CA -0.393 51.593 52.037 -0.085 0.000 0.794 183 A CB 0.619 19.425 19.000 -0.324 0.000 1.029 183 A HN 1.014 nan 8.150 nan 0.000 0.488 184 K N 0.436 120.770 120.400 -0.110 0.000 2.057 184 K HA -0.070 4.244 4.320 -0.010 0.000 0.206 184 K C 0.067 176.633 176.600 -0.057 0.000 1.050 184 K CA 1.151 57.389 56.287 -0.082 0.000 0.935 184 K CB -0.032 32.420 32.500 -0.081 0.000 0.715 184 K HN 0.549 nan 8.250 nan 0.000 0.439 185 K N 1.299 121.659 120.400 -0.066 0.000 2.244 185 K HA 0.268 4.582 4.320 -0.010 0.000 0.260 185 K C -2.643 173.937 176.600 -0.034 0.000 0.951 185 K CA -2.293 53.968 56.287 -0.043 0.000 0.826 185 K CB 1.698 34.171 32.500 -0.045 0.000 1.108 185 K HN -0.125 nan 8.250 nan 0.000 0.433 186 P HA -0.055 nan 4.420 nan 0.000 0.257 186 P C -0.034 177.292 177.300 0.043 0.000 1.269 186 P CA -0.061 63.068 63.100 0.049 0.000 1.122 186 P CB 0.004 31.732 31.700 0.046 0.000 1.285 187 V N 0.767 120.699 119.914 0.029 0.000 3.262 187 V HA 0.313 4.427 4.120 -0.010 0.000 0.313 187 V C 0.520 176.689 176.094 0.125 0.000 1.070 187 V CA -1.101 61.202 62.300 0.005 0.000 1.049 187 V CB 0.672 32.412 31.823 -0.137 0.000 1.157 187 V HN 0.251 nan 8.190 nan 0.000 0.454 188 Q N 0.681 120.531 119.800 0.084 0.000 2.247 188 Q HA 0.228 4.563 4.340 -0.010 0.000 0.288 188 Q C -0.920 175.185 176.000 0.176 0.000 1.079 188 Q CA 0.133 55.995 55.803 0.098 0.000 0.932 188 Q CB 0.251 29.014 28.738 0.041 0.000 1.133 188 Q HN 0.682 nan 8.270 nan 0.000 0.377 189 L N 7.549 128.844 121.223 0.120 0.000 2.312 189 L HA 0.485 4.819 4.340 -0.010 0.000 0.281 189 L C -1.733 175.137 176.870 0.000 0.000 1.070 189 L CA -1.829 53.041 54.840 0.050 0.000 0.805 189 L CB 0.958 43.013 42.059 -0.007 0.000 1.174 189 L HN 0.654 nan 8.230 nan 0.000 0.434 190 P HA 0.281 nan 4.420 nan 0.000 0.297 190 P C -0.264 177.036 177.300 0.001 0.000 1.307 190 P CA -0.374 62.672 63.100 -0.091 0.000 0.773 190 P CB 1.037 32.572 31.700 -0.276 0.000 1.265 191 G N -1.275 107.545 108.800 0.033 0.000 2.630 191 G HA2 0.202 4.156 3.960 -0.010 0.000 0.223 191 G HA3 0.202 4.156 3.960 -0.010 0.000 0.223 191 G C -1.182 173.879 174.900 0.268 0.000 1.434 191 G CA -0.514 44.676 45.100 0.151 0.000 1.057 191 G HN 0.482 nan 8.290 nan 0.000 0.570 192 Y N 1.333 121.730 120.300 0.161 0.000 2.486 192 Y HA 0.471 5.014 4.550 -0.012 0.000 0.348 192 Y C -0.083 175.920 175.900 0.172 0.000 1.000 192 Y CA -0.320 57.862 58.100 0.137 0.000 1.253 192 Y CB -0.181 38.327 38.460 0.080 0.000 1.140 192 Y HN 0.485 nan 8.280 nan 0.000 0.526 193 Y N 2.958 123.101 120.300 -0.262 0.000 2.829 193 Y HA 0.716 5.262 4.550 -0.007 0.000 0.322 193 Y C -2.200 173.360 175.900 -0.566 0.000 1.357 193 Y CA -1.860 56.097 58.100 -0.238 0.000 1.081 193 Y CB 1.315 39.682 38.460 -0.155 0.000 1.339 193 Y HN 0.300 nan 8.280 nan 0.000 0.469 194 Y N 0.142 120.273 120.300 -0.283 0.000 2.499 194 Y HA 0.674 5.217 4.550 -0.012 0.000 0.347 194 Y C -1.024 174.641 175.900 -0.392 0.000 0.987 194 Y CA -1.314 56.566 58.100 -0.368 0.000 1.044 194 Y CB 2.528 40.900 38.460 -0.148 0.000 1.245 194 Y HN 0.495 nan 8.280 nan 0.000 0.461 195 V N 3.145 122.921 119.914 -0.231 0.000 2.409 195 V HA 0.272 4.386 4.120 -0.010 0.000 0.290 195 V C -0.993 175.021 176.094 -0.134 0.000 1.017 195 V CA -0.934 61.240 62.300 -0.210 0.000 0.841 195 V CB 1.369 33.021 31.823 -0.286 0.000 1.003 195 V HN 0.693 nan 8.190 nan 0.000 0.426 196 D N 2.973 123.313 120.400 -0.100 0.000 2.256 196 D HA 0.642 5.276 4.640 -0.010 0.000 0.250 196 D C -0.189 176.053 176.300 -0.097 0.000 1.093 196 D CA 0.243 54.190 54.000 -0.088 0.000 0.882 196 D CB 1.878 42.639 40.800 -0.065 0.000 1.185 196 D HN 0.526 nan 8.370 nan 0.000 0.437 197 S N 1.331 116.969 115.700 -0.103 0.000 2.556 197 S HA 0.537 5.001 4.470 -0.010 0.000 0.271 197 S C -0.700 173.856 174.600 -0.074 0.000 1.135 197 S CA -0.937 57.200 58.200 -0.105 0.000 0.858 197 S CB 2.653 65.758 63.200 -0.159 0.000 1.114 197 S HN 0.362 nan 8.310 nan 0.000 0.468 198 K N 2.029 122.404 120.400 -0.042 0.000 2.615 198 K HA 0.543 4.858 4.320 -0.010 0.000 0.249 198 K C -2.016 174.611 176.600 0.045 0.000 0.977 198 K CA -0.474 55.826 56.287 0.022 0.000 0.833 198 K CB 1.284 33.821 32.500 0.062 0.000 1.208 198 K HN 0.645 nan 8.250 nan 0.000 0.443 199 L N 3.518 124.798 121.223 0.096 0.000 2.322 199 L HA 0.527 4.861 4.340 -0.010 0.000 0.281 199 L C -1.467 175.566 176.870 0.271 0.000 1.014 199 L CA -0.316 54.621 54.840 0.161 0.000 0.815 199 L CB 1.593 43.741 42.059 0.149 0.000 1.247 199 L HN 0.704 nan 8.230 nan 0.000 0.421 200 D N 4.120 124.695 120.400 0.292 0.000 2.738 200 D HA 0.439 5.073 4.640 -0.010 0.000 0.237 200 D C -0.829 175.653 176.300 0.303 0.000 1.123 200 D CA -0.363 53.815 54.000 0.296 0.000 0.856 200 D CB 2.214 43.175 40.800 0.268 0.000 1.552 200 D HN 0.192 nan 8.370 nan 0.000 0.480 201 I N 2.339 123.079 120.570 0.283 0.000 2.352 201 I HA 0.121 4.286 4.170 -0.010 0.000 0.290 201 I C 1.674 177.906 176.117 0.192 0.000 1.036 201 I CA 0.049 61.504 61.300 0.257 0.000 1.336 201 I CB 0.611 38.769 38.000 0.263 0.000 1.407 201 I HN 0.571 nan 8.210 nan 0.000 0.497 202 T N 0.963 115.606 114.554 0.149 0.000 3.015 202 T HA 0.122 4.466 4.350 -0.010 0.000 0.250 202 T C 0.713 175.428 174.700 0.025 0.000 1.057 202 T CA -0.070 62.080 62.100 0.084 0.000 1.066 202 T CB 0.366 69.275 68.868 0.069 0.000 0.959 202 T HN 0.505 nan 8.240 nan 0.000 0.488 203 S N 0.763 116.469 115.700 0.010 0.000 2.537 203 S HA 0.598 5.062 4.470 -0.010 0.000 0.271 203 S C -1.859 172.668 174.600 -0.122 0.000 1.148 203 S CA -0.782 57.359 58.200 -0.099 0.000 0.868 203 S CB 1.278 64.414 63.200 -0.107 0.000 1.115 203 S HN 0.904 nan 8.310 nan 0.000 0.461 204 H N 0.356 119.241 119.070 -0.308 0.000 3.094 204 H HA 0.581 5.132 4.556 -0.008 0.000 0.335 204 H C -0.924 174.138 175.328 -0.443 0.000 1.254 204 H CA -1.031 54.720 56.048 -0.496 0.000 1.240 204 H CB 0.096 29.330 29.762 -0.881 0.000 1.936 204 H HN 0.602 nan 8.280 nan 0.000 0.536 205 N N 0.709 119.203 118.700 -0.344 0.000 2.413 205 N HA 0.092 4.826 4.740 -0.010 0.000 0.266 205 N C 0.885 176.272 175.510 -0.204 0.000 1.238 205 N CA -0.373 52.520 53.050 -0.262 0.000 0.972 205 N CB 0.772 39.154 38.487 -0.175 0.000 1.210 205 N HN 0.946 nan 8.380 nan 0.000 0.547 206 E N -0.830 119.298 120.200 -0.120 0.000 2.070 206 E HA -0.262 4.083 4.350 -0.010 0.000 0.197 206 E C 0.087 176.711 176.600 0.040 0.000 1.004 206 E CA 1.893 58.273 56.400 -0.034 0.000 0.805 206 E CB -0.110 29.575 29.700 -0.024 0.000 0.744 206 E HN 0.778 nan 8.360 nan 0.000 0.451 207 D N -1.607 118.807 120.400 0.024 0.000 2.328 207 D HA -0.113 4.521 4.640 -0.010 0.000 0.221 207 D C -0.355 176.039 176.300 0.157 0.000 1.072 207 D CA -0.215 53.834 54.000 0.082 0.000 0.850 207 D CB -0.474 40.338 40.800 0.021 0.000 0.922 207 D HN 0.293 nan 8.370 nan 0.000 0.516 208 Y N -0.021 120.218 120.300 -0.101 0.000 3.589 208 Y HA -0.292 4.254 4.550 -0.008 0.000 0.218 208 Y C 1.594 177.358 175.900 -0.227 0.000 1.234 208 Y CA 0.872 58.849 58.100 -0.206 0.000 1.576 208 Y CB -2.653 35.685 38.460 -0.203 0.000 1.487 208 Y HN 0.300 nan 8.280 nan 0.000 0.616 209 T N -3.382 111.134 114.554 -0.062 0.000 3.054 209 T HA 0.295 4.640 4.350 -0.010 0.000 0.259 209 T C 0.560 175.196 174.700 -0.106 0.000 1.092 209 T CA 0.619 62.694 62.100 -0.042 0.000 1.121 209 T CB 0.625 69.487 68.868 -0.009 0.000 0.912 209 T HN 0.318 nan 8.240 nan 0.000 0.489 210 I N 1.868 122.327 120.570 -0.185 0.000 2.439 210 I HA 0.547 4.712 4.170 -0.010 0.000 0.285 210 I C -1.297 174.631 176.117 -0.316 0.000 1.021 210 I CA -1.145 60.034 61.300 -0.201 0.000 1.091 210 I CB 2.386 40.300 38.000 -0.143 0.000 1.242 210 I HN -0.085 nan 8.210 nan 0.000 0.439 211 V N 5.455 125.138 119.914 -0.386 0.000 2.841 211 V HA 0.441 4.556 4.120 -0.010 0.000 0.310 211 V C -0.525 175.436 176.094 -0.222 0.000 1.090 211 V CA -0.722 61.312 62.300 -0.445 0.000 0.930 211 V CB 2.518 33.716 31.823 -1.041 0.000 1.014 211 V HN 0.645 nan 8.190 nan 0.000 0.425 212 E N 2.630 122.761 120.200 -0.115 0.000 2.212 212 E HA 0.676 5.021 4.350 -0.010 0.000 0.268 212 E C -1.262 175.395 176.600 0.094 0.000 0.902 212 E CA -0.715 55.681 56.400 -0.007 0.000 0.779 212 E CB 2.685 32.377 29.700 -0.012 0.000 1.172 212 E HN 0.661 nan 8.360 nan 0.000 0.409 213 Q N 1.246 121.148 119.800 0.171 0.000 2.484 213 Q HA 0.499 4.833 4.340 -0.010 0.000 0.285 213 Q C -1.620 174.555 176.000 0.291 0.000 1.097 213 Q CA -1.030 54.931 55.803 0.265 0.000 0.802 213 Q CB 2.698 31.648 28.738 0.353 0.000 1.444 213 Q HN 0.527 nan 8.270 nan 0.000 0.429 214 Y N 0.138 120.533 120.300 0.158 0.000 2.470 214 Y HA 0.436 4.980 4.550 -0.009 0.000 0.341 214 Y C -1.556 174.428 175.900 0.139 0.000 1.021 214 Y CA -0.476 57.701 58.100 0.129 0.000 1.025 214 Y CB 1.944 40.460 38.460 0.094 0.000 1.266 214 Y HN 0.670 nan 8.280 nan 0.000 0.448 215 E N 5.846 125.753 120.200 -0.488 0.000 2.293 215 E HA 0.425 4.769 4.350 -0.010 0.000 0.270 215 E C -1.702 174.555 176.600 -0.572 0.000 0.879 215 E CA -1.118 55.061 56.400 -0.368 0.000 0.756 215 E CB 1.875 31.495 29.700 -0.133 0.000 1.208 215 E HN 0.806 nan 8.360 nan 0.000 0.428 216 R N 2.333 122.639 120.500 -0.324 0.000 2.480 216 R HA 0.392 4.727 4.340 -0.010 0.000 0.306 216 R C -1.581 174.672 176.300 -0.079 0.000 0.958 216 R CA -0.264 55.739 56.100 -0.162 0.000 0.861 216 R CB 1.924 32.207 30.300 -0.029 0.000 1.171 216 R HN 0.474 nan 8.270 nan 0.000 0.445 217 T N 2.782 117.307 114.554 -0.049 0.000 2.991 217 T HA 0.355 4.699 4.350 -0.010 0.000 0.303 217 T C -1.481 173.189 174.700 -0.051 0.000 1.015 217 T CA -0.548 61.514 62.100 -0.064 0.000 1.007 217 T CB 1.202 70.013 68.868 -0.094 0.000 1.034 217 T HN 0.692 nan 8.240 nan 0.000 0.446 218 E N 2.410 122.568 120.200 -0.070 0.000 2.256 218 E HA 0.546 4.891 4.350 -0.010 0.000 0.268 218 E C -0.245 176.271 176.600 -0.140 0.000 0.877 218 E CA -1.143 55.207 56.400 -0.083 0.000 0.757 218 E CB 1.982 31.664 29.700 -0.030 0.000 1.183 218 E HN 0.769 nan 8.360 nan 0.000 0.418 219 G N 2.404 111.046 108.800 -0.263 0.000 2.377 219 G HA2 0.606 4.560 3.960 -0.010 0.000 0.299 219 G HA3 0.606 4.560 3.960 -0.010 0.000 0.299 219 G C -0.356 174.487 174.900 -0.096 0.000 1.150 219 G CA -0.332 44.606 45.100 -0.269 0.000 0.847 219 G HN 0.542 nan 8.290 nan 0.000 0.501 220 R N 0.365 120.908 120.500 0.072 0.000 2.747 220 R HA 0.440 4.775 4.340 -0.010 0.000 0.272 220 R C -1.057 175.355 176.300 0.187 0.000 1.032 220 R CA -1.058 55.095 56.100 0.088 0.000 0.896 220 R CB 1.019 31.364 30.300 0.075 0.000 1.253 220 R HN 0.476 nan 8.270 nan 0.000 0.461 221 H N 0.009 119.219 119.070 0.233 0.000 2.509 221 H HA 0.165 4.715 4.556 -0.010 0.000 0.359 221 H C -0.308 175.205 175.328 0.308 0.000 1.253 221 H CA -0.245 55.985 56.048 0.304 0.000 1.373 221 H CB 0.770 30.664 29.762 0.221 0.000 1.555 221 H HN 0.434 nan 8.280 nan 0.000 0.586 222 H N 1.498 120.831 119.070 0.438 0.000 2.815 222 H HA -0.036 4.514 4.556 -0.011 0.000 0.350 222 H C 1.102 176.495 175.328 0.108 0.000 1.080 222 H CA -0.006 56.147 56.048 0.176 0.000 1.433 222 H CB 0.762 30.651 29.762 0.211 0.000 1.432 222 H HN 0.473 nan 8.280 nan 0.000 0.592 223 L N 4.039 125.083 121.223 -0.298 0.000 2.265 223 L HA -0.191 4.144 4.340 -0.010 0.000 0.215 223 L C 1.563 178.634 176.870 0.335 0.000 1.117 223 L CA 0.572 55.393 54.840 -0.031 0.000 0.782 223 L CB -0.325 41.642 42.059 -0.152 0.000 0.914 223 L HN 0.510 nan 8.230 nan 0.000 0.441 224 F N -0.185 119.916 119.950 0.251 0.000 2.797 224 F HA 0.185 4.707 4.527 -0.008 0.000 0.302 224 F C 1.260 177.148 175.800 0.146 0.000 1.130 224 F CA -0.373 57.753 58.000 0.211 0.000 1.387 224 F CB -0.783 38.370 39.000 0.254 0.000 1.107 224 F HN -0.058 nan 8.300 nan 0.000 0.577 225 L N 0.000 121.425 121.223 0.337 0.000 2.949 225 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 225 L CA 0.000 54.942 54.840 0.170 0.000 0.813 225 L CB 0.000 42.141 42.059 0.137 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502