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 3oqk_1_A DATA FIRST_RESID -2 DATA SEQUENCE GNTTSSVILT NYMDTQYYGE IGIGTPPQTF KVVFDTGSSN VWVPSSKcLY DATA SEQUENCE TAcVYHKLFD ASDSSSYKHN GTELTLRYST GTVSGFLSQD IITVGGITVT DATA SEQUENCE XQMFGEVTEM PALPFMLAEF DGVVGMGFIE QAIGRVTPIF DNIISQGVLK DATA SEQUENCE EDVFSFYYNR DSSLGGQIVL GGSDPQHYEG NFHYINLIKT GVWQIQMKGV DATA SEQUENCE SVGSSTLLcE DGcLALVDTG ASYISGSTSS IEKLMEALGA KKRXLFDYVV DATA SEQUENCE KcNEGPTLPD ISFHLGGKEY TLTSADYVFQ EKKLcTLAIH AMDIPPPTGP DATA SEQUENCE TWALGATFIR KFYTEFDRRN NRIGFALAR 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.971 3.960 0.019 0.000 0.244 -2 G C 0.000 174.909 174.900 0.015 0.000 0.946 -2 G CA 0.000 45.105 45.100 0.007 0.000 0.502 -1 N N -1.045 117.664 118.700 0.015 0.000 2.360 -1 N HA 0.074 4.825 4.740 0.019 0.000 0.211 -1 N C 0.881 176.406 175.510 0.024 0.000 1.147 -1 N CA 0.860 53.921 53.050 0.019 0.000 0.866 -1 N CB 1.138 39.634 38.487 0.014 0.000 1.206 -1 N HN 0.774 nan 8.380 nan 0.000 0.478 0 T N -0.599 113.969 114.554 0.024 0.000 2.909 0 T HA 0.374 4.735 4.350 0.019 0.000 0.289 0 T C 0.130 174.855 174.700 0.042 0.000 1.005 0 T CA -0.257 61.860 62.100 0.028 0.000 1.084 0 T CB 2.248 71.129 68.868 0.022 0.000 0.975 0 T HN -0.195 nan 8.240 nan 0.000 0.509 1 T N 1.029 115.610 114.554 0.045 0.000 2.855 1 T HA 0.611 4.973 4.350 0.019 0.000 0.281 1 T C -0.866 173.863 174.700 0.047 0.000 1.007 1 T CA -0.571 61.564 62.100 0.058 0.000 1.009 1 T CB 1.276 70.182 68.868 0.064 0.000 0.983 1 T HN 0.875 nan 8.240 nan 0.000 0.455 2 S N 2.085 117.814 115.700 0.049 0.000 2.547 2 S HA 0.720 5.201 4.470 0.019 0.000 0.281 2 S C -0.860 173.744 174.600 0.007 0.000 1.118 2 S CA -0.644 57.572 58.200 0.027 0.000 0.947 2 S CB 1.164 64.378 63.200 0.023 0.000 1.053 2 S HN 0.921 nan 8.310 nan 0.000 0.482 3 S N 2.561 118.256 115.700 -0.007 0.000 2.532 3 S HA 0.821 5.302 4.470 0.019 0.000 0.301 3 S C -1.008 173.548 174.600 -0.072 0.000 1.083 3 S CA -0.681 57.497 58.200 -0.036 0.000 1.025 3 S CB 1.460 64.665 63.200 0.008 0.000 1.056 3 S HN 0.609 nan 8.310 nan 0.000 0.494 4 V N 3.546 123.370 119.914 -0.151 0.000 2.378 4 V HA 0.387 4.518 4.120 0.019 0.000 0.288 4 V C -0.419 175.607 176.094 -0.113 0.000 1.016 4 V CA -0.894 61.306 62.300 -0.167 0.000 0.840 4 V CB 1.164 32.762 31.823 -0.375 0.000 0.994 4 V HN 0.821 nan 8.190 nan 0.000 0.431 5 I N 5.918 126.469 120.570 -0.031 0.000 2.496 5 I HA 0.314 4.495 4.170 0.019 0.000 0.285 5 I C 0.108 176.228 176.117 0.004 0.000 1.080 5 I CA 0.128 61.429 61.300 0.002 0.000 1.404 5 I CB 0.829 38.845 38.000 0.026 0.000 1.403 5 I HN 0.417 nan 8.210 nan 0.000 0.539 6 L N 5.307 126.533 121.223 0.006 0.000 2.334 6 L HA 0.489 4.841 4.340 0.019 0.000 0.273 6 L C 0.324 177.138 176.870 -0.093 0.000 1.013 6 L CA -0.633 54.199 54.840 -0.013 0.000 0.816 6 L CB 1.859 43.953 42.059 0.059 0.000 1.278 6 L HN 0.494 nan 8.230 nan 0.000 0.431 7 T N 1.023 115.397 114.554 -0.301 0.000 2.837 7 T HA 0.172 4.533 4.350 0.019 0.000 0.285 7 T C -0.204 174.171 174.700 -0.541 0.000 0.984 7 T CA -0.404 61.441 62.100 -0.425 0.000 1.049 7 T CB 0.794 69.316 68.868 -0.577 0.000 0.947 7 T HN 0.554 nan 8.240 nan 0.000 0.472 8 N N 2.272 120.742 118.700 -0.383 0.000 2.485 8 N HA 0.224 4.975 4.740 0.019 0.000 0.243 8 N C -1.349 173.952 175.510 -0.348 0.000 0.987 8 N CA -0.541 52.163 53.050 -0.577 0.000 0.940 8 N CB 0.467 38.695 38.487 -0.431 0.000 1.122 8 N HN 0.603 nan 8.380 nan 0.000 0.509 9 Y N 6.361 126.410 120.300 -0.417 0.000 2.454 9 Y HA 0.221 4.783 4.550 0.020 0.000 0.345 9 Y C 0.528 176.327 175.900 -0.167 0.000 0.970 9 Y CA -0.425 57.585 58.100 -0.150 0.000 1.204 9 Y CB 0.396 38.919 38.460 0.105 0.000 1.122 9 Y HN 0.587 nan 8.280 nan 0.000 0.514 10 M N 4.857 124.107 119.600 -0.583 0.000 2.612 10 M HA -0.379 4.113 4.480 0.019 0.000 0.194 10 M C -0.030 176.161 176.300 -0.182 0.000 0.530 10 M CA 1.445 56.473 55.300 -0.454 0.000 0.548 10 M CB -1.563 30.619 32.600 -0.696 0.000 2.013 10 M HN 0.848 nan 8.290 nan 0.000 0.711 11 D N -1.705 118.590 120.400 -0.175 0.000 3.059 11 D HA -0.175 4.476 4.640 0.019 0.000 0.213 11 D C 1.160 177.507 176.300 0.079 0.000 1.144 11 D CA 2.066 56.066 54.000 -0.001 0.000 0.975 11 D CB -1.104 39.854 40.800 0.265 0.000 1.125 11 D HN 0.841 nan 8.370 nan 0.000 0.412 12 T N -4.450 110.068 114.554 -0.059 0.000 2.978 12 T HA 0.194 4.555 4.350 0.019 0.000 0.248 12 T C 0.664 175.375 174.700 0.017 0.000 1.018 12 T CA -0.098 62.000 62.100 -0.004 0.000 1.026 12 T CB 0.684 69.552 68.868 -0.001 0.000 1.032 12 T HN 0.106 nan 8.240 nan 0.000 0.485 13 Q N 0.321 120.116 119.800 -0.009 0.000 2.292 13 Q HA 0.507 4.859 4.340 0.019 0.000 0.270 13 Q C -2.013 173.918 176.000 -0.116 0.000 1.024 13 Q CA -0.692 55.198 55.803 0.145 0.000 0.768 13 Q CB 2.266 31.277 28.738 0.456 0.000 1.250 13 Q HN 0.466 nan 8.270 nan 0.000 0.447 14 Y N 2.385 122.633 120.300 -0.085 0.000 2.328 14 Y HA 0.451 5.012 4.550 0.018 0.000 0.333 14 Y C -0.803 175.079 175.900 -0.030 0.000 0.958 14 Y CA -0.935 57.003 58.100 -0.270 0.000 1.167 14 Y CB 1.050 39.055 38.460 -0.758 0.000 1.151 14 Y HN 0.514 nan 8.280 nan 0.000 0.470 15 Y N 0.195 120.565 120.300 0.116 0.000 2.562 15 Y HA 0.981 5.543 4.550 0.021 0.000 0.345 15 Y C -0.286 175.723 175.900 0.181 0.000 1.045 15 Y CA -1.777 56.400 58.100 0.127 0.000 1.028 15 Y CB 1.322 39.829 38.460 0.078 0.000 1.297 15 Y HN 0.620 nan 8.280 nan 0.000 0.463 16 G N 0.409 109.469 108.800 0.433 0.000 3.013 16 G HA2 0.631 4.603 3.960 0.019 0.000 0.278 16 G HA3 0.631 4.603 3.960 0.019 0.000 0.278 16 G C -1.634 173.464 174.900 0.331 0.000 1.353 16 G CA -1.236 44.084 45.100 0.366 0.000 1.043 16 G HN 0.661 nan 8.290 nan 0.000 0.523 17 E N -0.642 119.706 120.200 0.246 0.000 2.195 17 E HA 0.520 4.881 4.350 0.019 0.000 0.271 17 E C -0.536 176.166 176.600 0.171 0.000 0.923 17 E CA -0.479 56.027 56.400 0.177 0.000 0.790 17 E CB 2.521 32.294 29.700 0.121 0.000 1.155 17 E HN 0.546 nan 8.360 nan 0.000 0.402 18 I N -2.068 118.580 120.570 0.130 0.000 2.892 18 I HA 0.778 4.960 4.170 0.019 0.000 0.306 18 I C -0.142 176.036 176.117 0.103 0.000 1.078 18 I CA -1.057 60.304 61.300 0.101 0.000 1.032 18 I CB 2.207 40.231 38.000 0.039 0.000 1.229 18 I HN 0.481 nan 8.210 nan 0.000 0.435 19 G N 4.470 113.315 108.800 0.075 0.000 2.415 19 G HA2 0.753 4.724 3.960 0.019 0.000 0.327 19 G HA3 0.753 4.724 3.960 0.019 0.000 0.327 19 G C -1.017 173.924 174.900 0.068 0.000 1.182 19 G CA -0.743 44.410 45.100 0.088 0.000 0.924 19 G HN 0.614 nan 8.290 nan 0.000 0.470 20 I N 1.515 122.167 120.570 0.137 0.000 2.466 20 I HA 0.674 4.855 4.170 0.019 0.000 0.289 20 I C 0.614 176.885 176.117 0.258 0.000 1.026 20 I CA -0.335 60.985 61.300 0.032 0.000 1.078 20 I CB 1.836 39.632 38.000 -0.339 0.000 1.249 20 I HN 1.028 nan 8.210 nan 0.000 0.429 21 G N 4.122 113.057 108.800 0.226 0.000 2.685 21 G HA2 -0.118 3.854 3.960 0.019 0.000 0.387 21 G HA3 -0.118 3.854 3.960 0.019 0.000 0.387 21 G C -0.655 174.365 174.900 0.200 0.000 1.324 21 G CA -0.839 44.452 45.100 0.318 0.000 0.878 21 G HN 0.588 nan 8.290 nan 0.000 0.527 22 T N 3.318 117.981 114.554 0.181 0.000 2.864 22 T HA 0.659 5.020 4.350 0.019 0.000 0.299 22 T C -2.211 172.546 174.700 0.096 0.000 1.011 22 T CA -0.501 61.670 62.100 0.119 0.000 0.975 22 T CB 2.384 71.315 68.868 0.106 0.000 0.962 22 T HN 0.682 nan 8.240 nan 0.000 0.448 23 P HA 0.318 nan 4.420 nan 0.000 0.272 23 P C -2.882 174.469 177.300 0.085 0.000 1.240 23 P CA -1.801 61.337 63.100 0.064 0.000 0.791 23 P CB -0.435 31.288 31.700 0.039 0.000 0.978 24 P HA 0.155 nan 4.420 nan 0.000 0.267 24 P C -0.554 176.792 177.300 0.076 0.000 1.205 24 P CA 0.426 63.581 63.100 0.093 0.000 0.765 24 P CB 0.187 31.925 31.700 0.063 0.000 0.828 25 Q N 1.230 121.115 119.800 0.140 0.000 2.314 25 Q HA 0.351 4.703 4.340 0.019 0.000 0.259 25 Q C 0.123 176.073 176.000 -0.083 0.000 0.951 25 Q CA -0.557 55.272 55.803 0.043 0.000 0.909 25 Q CB 0.956 29.834 28.738 0.235 0.000 1.236 25 Q HN 0.447 nan 8.270 nan 0.000 0.444 26 T N -0.305 114.078 114.554 -0.285 0.000 2.845 26 T HA 0.624 4.986 4.350 0.019 0.000 0.288 26 T C -0.472 173.879 174.700 -0.582 0.000 0.980 26 T CA -0.382 61.570 62.100 -0.246 0.000 1.071 26 T CB 0.351 69.152 68.868 -0.112 0.000 0.941 26 T HN 0.267 nan 8.240 nan 0.000 0.487 27 F N 0.636 120.576 119.950 -0.016 0.000 2.576 27 F HA 0.506 5.044 4.527 0.019 0.000 0.313 27 F C 0.446 176.227 175.800 -0.032 0.000 1.078 27 F CA -1.313 56.663 58.000 -0.039 0.000 0.921 27 F CB 2.336 41.274 39.000 -0.104 0.000 1.232 27 F HN 0.423 nan 8.300 nan 0.000 0.459 28 K N 2.634 123.117 120.400 0.137 0.000 2.258 28 K HA 0.622 4.953 4.320 0.019 0.000 0.284 28 K C -0.943 175.686 176.600 0.049 0.000 1.051 28 K CA -0.593 55.763 56.287 0.115 0.000 0.923 28 K CB 1.341 33.842 32.500 0.002 0.000 1.046 28 K HN 0.475 nan 8.250 nan 0.000 0.474 29 V N -0.379 119.527 119.914 -0.014 0.000 2.876 29 V HA 0.505 4.636 4.120 0.019 0.000 0.312 29 V C -0.371 175.503 176.094 -0.366 0.000 1.085 29 V CA -1.144 60.975 62.300 -0.301 0.000 0.945 29 V CB 1.807 33.292 31.823 -0.563 0.000 1.017 29 V HN 0.358 nan 8.190 nan 0.000 0.428 30 V N 3.403 122.961 119.914 -0.594 0.000 2.509 30 V HA 0.459 4.591 4.120 0.019 0.000 0.284 30 V C -0.475 175.340 176.094 -0.465 0.000 1.047 30 V CA -0.012 62.000 62.300 -0.479 0.000 0.952 30 V CB 1.212 32.544 31.823 -0.819 0.000 0.988 30 V HN 0.743 nan 8.190 nan 0.000 0.469 31 F N 3.149 123.083 119.950 -0.027 0.000 2.334 31 F HA 0.382 4.921 4.527 0.021 0.000 0.367 31 F C 0.205 176.030 175.800 0.041 0.000 1.115 31 F CA -0.593 57.423 58.000 0.027 0.000 1.116 31 F CB 0.971 40.035 39.000 0.105 0.000 1.230 31 F HN 0.435 nan 8.300 nan 0.000 0.484 32 D N 1.837 122.249 120.400 0.019 0.000 2.414 32 D HA 0.145 4.796 4.640 0.019 0.000 0.232 32 D C 0.997 177.253 176.300 -0.073 0.000 1.070 32 D CA -0.411 53.557 54.000 -0.053 0.000 0.839 32 D CB 1.243 42.009 40.800 -0.057 0.000 1.079 32 D HN 0.526 nan 8.370 nan 0.000 0.521 33 T N 0.047 114.472 114.554 -0.215 0.000 3.072 33 T HA 0.060 4.422 4.350 0.019 0.000 0.266 33 T C 1.759 176.537 174.700 0.129 0.000 1.127 33 T CA 0.478 62.469 62.100 -0.183 0.000 1.107 33 T CB 0.024 68.436 68.868 -0.759 0.000 0.910 33 T HN 0.335 nan 8.240 nan 0.000 0.513 34 G N 1.098 109.954 108.800 0.093 0.000 2.813 34 G HA2 0.326 4.298 3.960 0.019 0.000 0.209 34 G HA3 0.326 4.298 3.960 0.019 0.000 0.209 34 G C 0.516 175.537 174.900 0.201 0.000 1.150 34 G CA 0.303 45.502 45.100 0.166 0.000 0.785 34 G HN 0.811 nan 8.290 nan 0.000 0.535 35 S N -2.212 113.607 115.700 0.198 0.000 2.671 35 S HA 0.637 5.118 4.470 0.019 0.000 0.277 35 S C -0.020 174.686 174.600 0.176 0.000 1.165 35 S CA -0.136 58.197 58.200 0.222 0.000 0.822 35 S CB 1.875 65.297 63.200 0.369 0.000 1.150 35 S HN -0.068 nan 8.310 nan 0.000 0.479 36 S N 0.174 115.971 115.700 0.161 0.000 2.733 36 S HA 0.359 4.841 4.470 0.019 0.000 0.247 36 S C -0.403 174.264 174.600 0.111 0.000 1.043 36 S CA -0.427 57.848 58.200 0.126 0.000 1.066 36 S CB -0.299 62.975 63.200 0.122 0.000 1.045 36 S HN 0.711 nan 8.310 nan 0.000 0.586 37 N N 1.051 119.839 118.700 0.148 0.000 2.456 37 N HA 0.538 5.289 4.740 0.019 0.000 0.296 37 N C -0.982 174.617 175.510 0.149 0.000 1.102 37 N CA -0.412 52.732 53.050 0.156 0.000 0.924 37 N CB 1.429 40.030 38.487 0.190 0.000 1.186 37 N HN -0.101 nan 8.380 nan 0.000 0.492 38 V N 2.712 122.690 119.914 0.108 0.000 2.427 38 V HA 0.572 4.704 4.120 0.019 0.000 0.286 38 V C -0.569 175.616 176.094 0.152 0.000 1.034 38 V CA -0.541 61.767 62.300 0.014 0.000 0.893 38 V CB 0.310 32.115 31.823 -0.030 0.000 0.982 38 V HN 0.677 nan 8.190 nan 0.000 0.452 39 W N 5.002 126.254 121.300 -0.080 0.000 3.296 39 W HA 0.816 5.493 4.660 0.029 0.000 0.314 39 W C -1.772 174.617 176.519 -0.218 0.000 1.238 39 W CA -1.151 56.138 57.345 -0.094 0.000 1.193 39 W CB 1.242 30.652 29.460 -0.083 0.000 1.383 39 W HN 0.556 nan 8.180 nan 0.000 0.545 40 V N -1.221 118.714 119.914 0.034 0.000 3.078 40 V HA 0.713 4.844 4.120 0.019 0.000 0.311 40 V C -2.875 173.272 176.094 0.089 0.000 1.138 40 V CA -3.029 59.130 62.300 -0.235 0.000 1.007 40 V CB 1.788 33.051 31.823 -0.934 0.000 1.045 40 V HN 0.331 nan 8.190 nan 0.000 0.432 41 P HA 0.287 nan 4.420 nan 0.000 0.271 41 P C -0.460 176.915 177.300 0.126 0.000 1.218 41 P CA 0.333 63.502 63.100 0.114 0.000 0.780 41 P CB 0.809 32.593 31.700 0.140 0.000 0.901 42 S N 0.647 116.400 115.700 0.089 0.000 2.565 42 S HA 0.258 4.739 4.470 0.019 0.000 0.290 42 S C 1.390 176.074 174.600 0.140 0.000 1.150 42 S CA -0.187 58.092 58.200 0.132 0.000 1.058 42 S CB 0.357 63.582 63.200 0.042 0.000 1.032 42 S HN 0.438 nan 8.310 nan 0.000 0.510 43 S N 3.402 119.183 115.700 0.136 0.000 2.442 43 S HA -0.040 4.442 4.470 0.019 0.000 0.236 43 S C 1.223 175.884 174.600 0.101 0.000 1.007 43 S CA 0.803 59.057 58.200 0.091 0.000 0.965 43 S CB -0.381 62.837 63.200 0.030 0.000 0.773 43 S HN 0.706 nan 8.310 nan 0.000 0.504 44 K N 0.537 121.024 120.400 0.146 0.000 2.525 44 K HA 0.252 4.583 4.320 0.019 0.000 0.192 44 K C 1.140 177.832 176.600 0.152 0.000 1.029 44 K CA 0.011 56.399 56.287 0.168 0.000 1.029 44 K CB -0.600 32.073 32.500 0.289 0.000 0.814 44 K HN 0.551 nan 8.250 nan 0.000 0.503 45 c N -0.640 118.037 118.600 0.128 0.000 2.820 45 c HA 0.083 4.665 4.570 0.019 0.000 0.287 45 c C 1.749 175.942 174.090 0.172 0.000 1.664 45 c CA -0.195 56.209 56.329 0.125 0.000 2.071 45 c CB -0.615 41.940 42.510 0.074 0.000 2.008 45 c HN 0.726 nan 8.230 nan 0.000 0.619 46 L N -1.399 119.826 121.223 0.004 0.000 5.385 46 L HA -0.260 4.091 4.340 0.019 0.000 0.450 46 L C -0.321 176.454 176.870 -0.159 0.000 0.995 46 L CA 1.317 56.096 54.840 -0.101 0.000 1.055 46 L CB -1.481 40.472 42.059 -0.176 0.000 1.558 46 L HN 0.751 nan 8.230 nan 0.000 0.723 47 Y N 0.620 120.954 120.300 0.058 0.000 2.539 47 Y HA 0.111 4.667 4.550 0.009 0.000 0.352 47 Y C 1.837 177.798 175.900 0.102 0.000 1.004 47 Y CA 0.476 58.620 58.100 0.073 0.000 1.278 47 Y CB 0.782 39.281 38.460 0.065 0.000 1.136 47 Y HN -0.047 nan 8.280 nan 0.000 0.528 48 T N 1.365 116.054 114.554 0.225 0.000 2.803 48 T HA -0.269 4.093 4.350 0.019 0.000 0.269 48 T C 2.147 177.030 174.700 0.304 0.000 1.052 48 T CA 1.485 63.727 62.100 0.236 0.000 1.136 48 T CB -0.081 68.891 68.868 0.173 0.000 0.864 48 T HN 0.786 nan 8.240 nan 0.000 0.467 49 A N 0.422 123.415 122.820 0.288 0.000 1.978 49 A HA -0.126 4.205 4.320 0.019 0.000 0.220 49 A C 2.545 180.361 177.584 0.387 0.000 1.170 49 A CA 1.349 53.595 52.037 0.349 0.000 0.636 49 A CB -1.138 18.065 19.000 0.339 0.000 0.810 49 A HN 0.649 nan 8.150 nan 0.000 0.448 50 c N -1.568 117.203 118.600 0.285 0.000 2.514 50 c HA 0.106 4.687 4.570 0.019 0.000 0.271 50 c C 2.571 176.765 174.090 0.175 0.000 1.399 50 c CA 0.556 57.019 56.329 0.223 0.000 1.765 50 c CB -0.911 41.712 42.510 0.188 0.000 1.893 50 c HN 0.462 nan 8.230 nan 0.000 0.531 51 V N -0.720 119.295 119.914 0.169 0.000 2.488 51 V HA -0.152 3.980 4.120 0.019 0.000 0.246 51 V C 1.817 177.868 176.094 -0.071 0.000 1.046 51 V CA 1.843 64.165 62.300 0.037 0.000 1.053 51 V CB -0.667 31.166 31.823 0.017 0.000 0.679 51 V HN 0.518 nan 8.190 nan 0.000 0.458 52 Y N -1.255 119.019 120.300 -0.043 0.000 2.490 52 Y HA 0.170 4.729 4.550 0.016 0.000 0.285 52 Y C 1.370 177.100 175.900 -0.283 0.000 1.117 52 Y CA 0.057 58.048 58.100 -0.182 0.000 1.262 52 Y CB -0.068 38.232 38.460 -0.266 0.000 1.043 52 Y HN 0.359 nan 8.280 nan 0.000 0.553 53 H N -0.809 118.340 119.070 0.131 0.000 2.559 53 H HA 0.268 4.834 4.556 0.017 0.000 0.343 53 H C -0.036 175.340 175.328 0.080 0.000 1.209 53 H CA -1.047 55.049 56.048 0.080 0.000 1.287 53 H CB 0.740 30.549 29.762 0.078 0.000 1.650 53 H HN -0.290 nan 8.280 nan 0.000 0.567 54 K N 1.775 122.321 120.400 0.242 0.000 2.350 54 K HA 0.190 4.521 4.320 0.019 0.000 0.279 54 K C -0.982 175.849 176.600 0.385 0.000 1.027 54 K CA -0.089 56.300 56.287 0.171 0.000 0.969 54 K CB 0.328 32.814 32.500 -0.023 0.000 0.954 54 K HN 0.436 nan 8.250 nan 0.000 0.474 55 L N 4.367 125.782 121.223 0.320 0.000 2.329 55 L HA 0.381 4.733 4.340 0.019 0.000 0.279 55 L C -0.026 177.133 176.870 0.481 0.000 1.014 55 L CA -1.124 53.935 54.840 0.366 0.000 0.814 55 L CB 0.950 43.126 42.059 0.195 0.000 1.257 55 L HN 0.460 nan 8.230 nan 0.000 0.424 56 F N 2.812 122.980 119.950 0.364 0.000 2.472 56 F HA 0.170 4.707 4.527 0.016 0.000 0.364 56 F C 0.266 176.173 175.800 0.177 0.000 1.090 56 F CA -0.204 58.002 58.000 0.343 0.000 1.188 56 F CB 0.473 39.560 39.000 0.145 0.000 1.105 56 F HN 0.383 nan 8.300 nan 0.000 0.536 57 D N 5.426 125.489 120.400 -0.562 0.000 2.454 57 D HA 0.321 4.972 4.640 0.019 0.000 0.225 57 D C 0.770 176.537 176.300 -0.888 0.000 1.081 57 D CA 0.072 53.762 54.000 -0.516 0.000 0.864 57 D CB 1.641 42.292 40.800 -0.248 0.000 1.040 57 D HN 0.729 nan 8.370 nan 0.000 0.517 58 A N 2.571 124.890 122.820 -0.834 0.000 1.978 58 A HA -0.145 4.187 4.320 0.019 0.000 0.220 58 A C 2.038 179.323 177.584 -0.498 0.000 1.170 58 A CA 1.240 52.789 52.037 -0.813 0.000 0.636 58 A CB -0.088 18.275 19.000 -1.062 0.000 0.810 58 A HN 0.510 nan 8.150 nan 0.000 0.448 59 S N 0.023 115.528 115.700 -0.324 0.000 2.547 59 S HA -0.066 4.415 4.470 0.019 0.000 0.235 59 S C 0.653 175.181 174.600 -0.120 0.000 0.980 59 S CA 1.109 59.210 58.200 -0.164 0.000 0.941 59 S CB -0.158 62.973 63.200 -0.115 0.000 0.763 59 S HN 0.592 nan 8.310 nan 0.000 0.532 60 D N 0.451 120.754 120.400 -0.163 0.000 2.433 60 D HA 0.163 4.815 4.640 0.019 0.000 0.211 60 D C 0.097 176.372 176.300 -0.043 0.000 1.114 60 D CA 0.188 54.131 54.000 -0.095 0.000 0.837 60 D CB 0.551 41.285 40.800 -0.110 0.000 0.984 60 D HN 0.198 nan 8.370 nan 0.000 0.505 61 S N 0.215 115.899 115.700 -0.027 0.000 2.456 61 S HA 0.243 4.724 4.470 0.019 0.000 0.316 61 S C 1.219 175.915 174.600 0.160 0.000 1.089 61 S CA -0.533 57.732 58.200 0.107 0.000 1.101 61 S CB 1.091 64.436 63.200 0.242 0.000 0.995 61 S HN 0.037 nan 8.310 nan 0.000 0.468 62 S N 3.133 118.916 115.700 0.138 0.000 2.522 62 S HA -0.035 4.446 4.470 0.019 0.000 0.227 62 S C 1.344 176.038 174.600 0.158 0.000 0.986 62 S CA 0.669 58.947 58.200 0.131 0.000 0.929 62 S CB -0.291 62.963 63.200 0.089 0.000 0.769 62 S HN 0.801 nan 8.310 nan 0.000 0.529 63 S N -0.423 115.394 115.700 0.196 0.000 2.540 63 S HA 0.239 4.721 4.470 0.019 0.000 0.218 63 S C 0.169 174.917 174.600 0.246 0.000 0.977 63 S CA -0.830 57.481 58.200 0.185 0.000 0.918 63 S CB -0.829 62.464 63.200 0.156 0.000 0.806 63 S HN 0.604 nan 8.310 nan 0.000 0.496 64 Y N 3.363 123.778 120.300 0.191 0.000 2.511 64 Y HA 0.314 4.875 4.550 0.018 0.000 0.332 64 Y C -0.153 175.850 175.900 0.172 0.000 1.177 64 Y CA 0.109 58.350 58.100 0.235 0.000 1.422 64 Y CB 0.427 39.062 38.460 0.291 0.000 1.271 64 Y HN 0.021 nan 8.280 nan 0.000 0.550 65 K N 6.435 126.542 120.400 -0.489 0.000 2.502 65 K HA 0.117 4.448 4.320 0.019 0.000 0.254 65 K C -0.878 175.261 176.600 -0.768 0.000 0.947 65 K CA -0.874 55.114 56.287 -0.497 0.000 0.834 65 K CB 1.071 33.463 32.500 -0.181 0.000 1.112 65 K HN 0.753 nan 8.250 nan 0.000 0.427 66 H N 3.088 121.686 119.070 -0.786 0.000 2.871 66 H HA 0.004 4.570 4.556 0.017 0.000 0.355 66 H C -0.509 174.714 175.328 -0.176 0.000 1.092 66 H CA 1.342 57.150 56.048 -0.401 0.000 1.420 66 H CB 0.979 30.673 29.762 -0.113 0.000 1.400 66 H HN 0.760 nan 8.280 nan 0.000 0.604 67 N N 1.628 119.867 118.700 -0.770 0.000 3.225 67 N HA 0.001 4.752 4.740 0.019 0.000 0.250 67 N C 1.040 176.150 175.510 -0.666 0.000 0.980 67 N CA 0.828 53.562 53.050 -0.528 0.000 1.117 67 N CB 0.370 38.706 38.487 -0.252 0.000 1.488 67 N HN 0.837 nan 8.380 nan 0.000 0.833 68 G N 0.823 109.359 108.800 -0.440 0.000 2.176 68 G HA2 -0.222 3.750 3.960 0.019 0.000 0.253 68 G HA3 -0.222 3.750 3.960 0.019 0.000 0.253 68 G C -0.067 174.801 174.900 -0.053 0.000 0.979 68 G CA 0.803 45.757 45.100 -0.244 0.000 0.641 68 G HN 0.457 nan 8.290 nan 0.000 0.530 69 T N 2.006 116.535 114.554 -0.041 0.000 2.867 69 T HA 0.365 4.727 4.350 0.019 0.000 0.297 69 T C 0.523 175.248 174.700 0.041 0.000 0.989 69 T CA 0.350 62.444 62.100 -0.009 0.000 1.159 69 T CB 0.934 69.785 68.868 -0.030 0.000 0.928 69 T HN 0.446 nan 8.240 nan 0.000 0.538 70 E N 2.321 122.543 120.200 0.036 0.000 2.373 70 E HA 0.454 4.815 4.350 0.019 0.000 0.267 70 E C -0.008 176.595 176.600 0.006 0.000 1.032 70 E CA -0.337 56.092 56.400 0.048 0.000 0.889 70 E CB 0.546 30.266 29.700 0.033 0.000 0.984 70 E HN 0.528 nan 8.360 nan 0.000 0.425 71 L N -0.771 120.442 121.223 -0.016 0.000 2.518 71 L HA 0.670 5.022 4.340 0.019 0.000 0.257 71 L C -1.051 175.763 176.870 -0.093 0.000 0.980 71 L CA -0.793 54.014 54.840 -0.055 0.000 0.837 71 L CB 2.531 44.553 42.059 -0.061 0.000 1.410 71 L HN 0.259 nan 8.230 nan 0.000 0.410 72 T N 3.277 117.769 114.554 -0.104 0.000 2.841 72 T HA 0.631 4.992 4.350 0.019 0.000 0.285 72 T C -0.590 174.005 174.700 -0.174 0.000 0.991 72 T CA -0.347 61.672 62.100 -0.136 0.000 0.966 72 T CB 1.474 70.284 68.868 -0.096 0.000 0.962 72 T HN 0.502 nan 8.240 nan 0.000 0.438 73 L N 3.773 124.847 121.223 -0.249 0.000 2.294 73 L HA 0.545 4.897 4.340 0.019 0.000 0.283 73 L C 0.350 176.973 176.870 -0.412 0.000 1.015 73 L CA -0.758 53.858 54.840 -0.373 0.000 0.831 73 L CB 1.145 42.949 42.059 -0.425 0.000 1.217 73 L HN 0.358 nan 8.230 nan 0.000 0.420 74 R N 3.222 123.501 120.500 -0.368 0.000 2.204 74 R HA 0.439 4.790 4.340 0.019 0.000 0.341 74 R C -1.097 175.056 176.300 -0.245 0.000 1.035 74 R CA -0.461 55.511 56.100 -0.212 0.000 0.887 74 R CB 0.719 30.956 30.300 -0.105 0.000 1.114 74 R HN 0.374 nan 8.270 nan 0.000 0.473 75 Y N -0.220 120.123 120.300 0.072 0.000 2.480 75 Y HA 0.141 4.701 4.550 0.017 0.000 0.323 75 Y C 1.758 177.701 175.900 0.071 0.000 1.267 75 Y CA -0.545 57.613 58.100 0.096 0.000 1.336 75 Y CB 1.179 39.734 38.460 0.158 0.000 1.361 75 Y HN 0.446 nan 8.280 nan 0.000 0.518 76 S N -0.413 115.445 115.700 0.263 0.000 2.399 76 S HA -0.164 4.318 4.470 0.019 0.000 0.231 76 S C 1.648 176.318 174.600 0.117 0.000 1.022 76 S CA 1.935 60.225 58.200 0.150 0.000 0.983 76 S CB -0.485 62.796 63.200 0.136 0.000 0.803 76 S HN 0.884 nan 8.310 nan 0.000 0.480 77 T N -1.980 112.650 114.554 0.126 0.000 3.040 77 T HA 0.553 4.914 4.350 0.019 0.000 0.250 77 T C 0.643 175.340 174.700 -0.006 0.000 1.058 77 T CA 0.393 62.514 62.100 0.035 0.000 0.988 77 T CB 0.734 69.598 68.868 -0.007 0.000 0.993 77 T HN 0.439 nan 8.240 nan 0.000 0.519 78 G N -0.181 108.677 108.800 0.096 0.000 2.320 78 G HA2 0.474 4.445 3.960 0.019 0.000 0.296 78 G HA3 0.474 4.445 3.960 0.019 0.000 0.296 78 G C -1.665 173.395 174.900 0.266 0.000 1.306 78 G CA -0.638 44.532 45.100 0.116 0.000 0.836 78 G HN 0.199 nan 8.290 nan 0.000 0.517 79 T N -0.104 114.603 114.554 0.255 0.000 2.893 79 T HA 0.718 5.079 4.350 0.019 0.000 0.293 79 T C -0.236 174.509 174.700 0.074 0.000 1.027 79 T CA -0.248 61.944 62.100 0.153 0.000 0.988 79 T CB 1.615 70.510 68.868 0.046 0.000 1.043 79 T HN 1.615 nan 8.240 nan 0.000 0.461 80 V N -0.363 119.471 119.914 -0.133 0.000 2.769 80 V HA 0.982 5.113 4.120 0.019 0.000 0.312 80 V C -0.350 175.520 176.094 -0.373 0.000 1.061 80 V CA -0.720 61.318 62.300 -0.437 0.000 0.931 80 V CB 1.869 33.082 31.823 -1.016 0.000 1.010 80 V HN 0.844 nan 8.190 nan 0.000 0.433 81 S N 1.535 117.021 115.700 -0.356 0.000 2.549 81 S HA 1.003 5.485 4.470 0.019 0.000 0.280 81 S C -0.065 174.399 174.600 -0.226 0.000 1.109 81 S CA 0.447 58.502 58.200 -0.242 0.000 0.905 81 S CB 1.634 64.748 63.200 -0.143 0.000 1.081 81 S HN 2.064 nan 8.310 nan 0.000 0.477 82 G N 1.995 110.706 108.800 -0.149 0.000 2.485 82 G HA2 0.516 4.487 3.960 0.019 0.000 0.182 82 G HA3 0.516 4.487 3.960 0.019 0.000 0.182 82 G C -1.768 173.142 174.900 0.018 0.000 1.172 82 G CA -0.014 45.029 45.100 -0.094 0.000 0.996 82 G HN 1.305 nan 8.290 nan 0.000 0.496 83 F N -0.810 119.091 119.950 -0.083 0.000 2.645 83 F HA 0.832 5.365 4.527 0.011 0.000 0.310 83 F C -0.853 174.866 175.800 -0.135 0.000 1.102 83 F CA -1.512 56.433 58.000 -0.092 0.000 0.952 83 F CB 1.148 40.109 39.000 -0.064 0.000 1.326 83 F HN 0.452 nan 8.300 nan 0.000 0.456 84 L N 2.409 123.638 121.223 0.011 0.000 2.397 84 L HA 0.608 4.959 4.340 0.019 0.000 0.271 84 L C -0.063 176.710 176.870 -0.161 0.000 1.148 84 L CA -0.059 54.690 54.840 -0.153 0.000 0.825 84 L CB 1.405 43.397 42.059 -0.112 0.000 1.117 84 L HN 0.843 nan 8.230 nan 0.000 0.456 85 S N 1.308 116.744 115.700 -0.441 0.000 2.607 85 S HA 0.437 4.919 4.470 0.019 0.000 0.273 85 S C -1.285 173.014 174.600 -0.501 0.000 1.148 85 S CA -0.714 57.246 58.200 -0.400 0.000 0.833 85 S CB 2.397 65.420 63.200 -0.294 0.000 1.130 85 S HN 0.572 nan 8.310 nan 0.000 0.470 86 Q N 1.006 120.668 119.800 -0.230 0.000 2.356 86 Q HA 0.624 4.976 4.340 0.019 0.000 0.270 86 Q C -2.005 174.101 176.000 0.176 0.000 1.058 86 Q CA -0.447 55.337 55.803 -0.032 0.000 0.802 86 Q CB 1.578 30.280 28.738 -0.060 0.000 1.303 86 Q HN 0.680 nan 8.270 nan 0.000 0.444 87 D N 2.165 122.757 120.400 0.320 0.000 2.692 87 D HA 0.346 4.998 4.640 0.019 0.000 0.290 87 D C -1.170 175.230 176.300 0.167 0.000 1.281 87 D CA -0.487 53.694 54.000 0.301 0.000 0.804 87 D CB 1.475 42.545 40.800 0.450 0.000 1.331 87 D HN 0.607 nan 8.370 nan 0.000 0.432 88 I N 1.719 122.366 120.570 0.128 0.000 2.441 88 I HA 0.285 4.466 4.170 0.019 0.000 0.287 88 I C 0.141 176.266 176.117 0.013 0.000 1.049 88 I CA -0.136 61.205 61.300 0.068 0.000 1.381 88 I CB 0.662 38.707 38.000 0.076 0.000 1.409 88 I HN 0.148 nan 8.210 nan 0.000 0.523 89 I N 5.531 126.089 120.570 -0.020 0.000 2.406 89 I HA 0.279 4.461 4.170 0.019 0.000 0.290 89 I C -0.297 175.815 176.117 -0.010 0.000 0.999 89 I CA -0.459 60.805 61.300 -0.060 0.000 1.124 89 I CB 1.888 39.810 38.000 -0.131 0.000 1.289 89 I HN 0.493 nan 8.210 nan 0.000 0.441 90 T N 5.643 120.201 114.554 0.008 0.000 2.749 90 T HA 0.486 4.848 4.350 0.019 0.000 0.287 90 T C -0.202 174.523 174.700 0.042 0.000 0.970 90 T CA -0.523 61.593 62.100 0.027 0.000 0.980 90 T CB 1.412 70.302 68.868 0.035 0.000 0.924 90 T HN 0.244 nan 8.240 nan 0.000 0.456 91 V N 2.215 122.157 119.914 0.047 0.000 2.409 91 V HA 0.623 4.754 4.120 0.019 0.000 0.290 91 V C 0.982 177.097 176.094 0.034 0.000 1.017 91 V CA -0.903 61.439 62.300 0.070 0.000 0.841 91 V CB 0.964 32.844 31.823 0.096 0.000 1.003 91 V HN 1.181 nan 8.190 nan 0.000 0.426 92 G N 3.393 112.208 108.800 0.025 0.000 2.395 92 G HA2 0.075 4.046 3.960 0.019 0.000 0.300 92 G HA3 0.075 4.046 3.960 0.019 0.000 0.300 92 G C 1.268 176.175 174.900 0.013 0.000 0.998 92 G CA 0.996 46.099 45.100 0.005 0.000 1.046 92 G HN 2.341 nan 8.290 nan 0.000 0.513 93 G N -1.525 107.287 108.800 0.021 0.000 2.225 93 G HA2 -0.290 3.681 3.960 0.019 0.000 0.254 93 G HA3 -0.290 3.681 3.960 0.019 0.000 0.254 93 G C 0.506 175.417 174.900 0.018 0.000 0.988 93 G CA 0.423 45.535 45.100 0.019 0.000 0.625 93 G HN 1.274 nan 8.290 nan 0.000 0.527 94 I N 2.053 122.634 120.570 0.018 0.000 2.365 94 I HA 0.415 4.596 4.170 0.019 0.000 0.291 94 I C 0.146 176.273 176.117 0.017 0.000 1.004 94 I CA -0.199 61.110 61.300 0.015 0.000 1.311 94 I CB 1.619 39.627 38.000 0.013 0.000 1.401 94 I HN 0.001 nan 8.210 nan 0.000 0.491 95 T N 6.387 120.950 114.554 0.014 0.000 2.779 95 T HA 0.570 4.932 4.350 0.019 0.000 0.280 95 T C -0.420 174.286 174.700 0.011 0.000 0.987 95 T CA -0.515 61.594 62.100 0.016 0.000 0.966 95 T CB 1.340 70.221 68.868 0.021 0.000 0.933 95 T HN 0.399 nan 8.240 nan 0.000 0.442 96 V N 0.966 120.886 119.914 0.010 0.000 2.841 96 V HA 0.712 4.844 4.120 0.019 0.000 0.310 96 V C 0.194 176.298 176.094 0.018 0.000 1.090 96 V CA -0.988 61.316 62.300 0.008 0.000 0.930 96 V CB 1.602 33.424 31.823 -0.000 0.000 1.014 96 V HN 0.741 nan 8.190 nan 0.000 0.425 100 M N 4.586 124.249 119.600 0.105 0.000 2.146 100 M HA 0.518 5.009 4.480 0.019 0.000 0.357 100 M C -0.806 175.562 176.300 0.115 0.000 1.261 100 M CA -0.165 55.163 55.300 0.047 0.000 1.106 100 M CB -0.209 32.384 32.600 -0.013 0.000 1.612 100 M HN 0.657 nan 8.290 nan 0.000 0.470 101 F N 0.312 120.210 119.950 -0.086 0.000 2.643 101 F HA 0.858 5.396 4.527 0.019 0.000 0.314 101 F C -0.074 175.659 175.800 -0.113 0.000 1.096 101 F CA -1.407 56.530 58.000 -0.105 0.000 0.953 101 F CB 0.815 39.706 39.000 -0.182 0.000 1.345 101 F HN 0.515 nan 8.300 nan 0.000 0.468 102 G N 0.688 109.506 108.800 0.029 0.000 2.353 102 G HA2 0.435 4.407 3.960 0.019 0.000 0.284 102 G HA3 0.435 4.407 3.960 0.019 0.000 0.284 102 G C -1.216 173.613 174.900 -0.119 0.000 1.172 102 G CA -0.561 44.472 45.100 -0.112 0.000 0.854 102 G HN 0.720 nan 8.290 nan 0.000 0.485 103 E N 1.648 121.566 120.200 -0.470 0.000 2.046 103 E HA 0.225 4.586 4.350 0.019 0.000 0.279 103 E C -0.436 175.881 176.600 -0.471 0.000 0.989 103 E CA -0.404 55.707 56.400 -0.482 0.000 0.798 103 E CB 1.821 30.967 29.700 -0.924 0.000 1.086 103 E HN 0.181 nan 8.360 nan 0.000 0.399 104 V N 3.694 123.477 119.914 -0.219 0.000 2.455 104 V HA 0.004 4.136 4.120 0.019 0.000 0.273 104 V C 1.358 177.331 176.094 -0.201 0.000 1.045 104 V CA 0.457 62.594 62.300 -0.272 0.000 0.976 104 V CB 1.030 32.615 31.823 -0.396 0.000 0.993 104 V HN 0.811 nan 8.190 nan 0.000 0.475 105 T N 0.836 115.281 114.554 -0.183 0.000 3.001 105 T HA 0.284 4.645 4.350 0.019 0.000 0.251 105 T C 0.350 174.905 174.700 -0.242 0.000 1.040 105 T CA -0.100 61.950 62.100 -0.083 0.000 0.985 105 T CB 0.177 69.095 68.868 0.084 0.000 1.011 105 T HN 0.631 nan 8.240 nan 0.000 0.509 106 E N 0.987 120.921 120.200 -0.443 0.000 2.279 106 E HA 0.495 4.857 4.350 0.019 0.000 0.252 106 E C -1.593 174.524 176.600 -0.806 0.000 0.894 106 E CA -0.209 55.690 56.400 -0.834 0.000 0.785 106 E CB 1.977 31.456 29.700 -0.368 0.000 1.237 106 E HN 0.246 nan 8.360 nan 0.000 0.418 107 M N 4.321 123.305 119.600 -1.027 0.000 2.031 107 M HA 0.334 4.826 4.480 0.019 0.000 0.273 107 M C -2.818 173.445 176.300 -0.062 0.000 0.904 107 M CA -1.989 53.013 55.300 -0.496 0.000 0.963 107 M CB 1.566 33.922 32.600 -0.407 0.000 1.707 107 M HN 0.120 nan 8.290 nan 0.000 0.427 108 P HA 0.148 nan 4.420 nan 0.000 0.268 108 P C 0.051 177.533 177.300 0.304 0.000 1.205 108 P CA 0.102 63.381 63.100 0.298 0.000 0.771 108 P CB 0.835 32.677 31.700 0.237 0.000 0.858 109 A N 4.013 126.963 122.820 0.217 0.000 1.940 109 A HA -0.110 4.222 4.320 0.019 0.000 0.219 109 A C 0.929 178.538 177.584 0.042 0.000 1.176 109 A CA 1.330 53.445 52.037 0.130 0.000 0.631 109 A CB -0.894 18.155 19.000 0.081 0.000 0.814 109 A HN 0.523 nan 8.150 nan 0.000 0.446 110 L N 0.341 121.570 121.223 0.010 0.000 2.265 110 L HA 0.292 4.644 4.340 0.019 0.000 0.289 110 L C -1.714 175.060 176.870 -0.160 0.000 1.033 110 L CA -1.542 53.242 54.840 -0.094 0.000 0.814 110 L CB 1.953 43.962 42.059 -0.083 0.000 1.203 110 L HN 0.153 nan 8.230 nan 0.000 0.423 111 P HA 0.079 nan 4.420 nan 0.000 0.267 111 P C 1.141 178.173 177.300 -0.446 0.000 1.289 111 P CA 0.138 62.971 63.100 -0.445 0.000 0.866 111 P CB 0.294 31.682 31.700 -0.519 0.000 1.309 112 F N -0.379 119.546 119.950 -0.042 0.000 2.333 112 F HA -0.022 4.514 4.527 0.015 0.000 0.300 112 F C 2.280 178.087 175.800 0.013 0.000 1.083 112 F CA 0.941 58.902 58.000 -0.065 0.000 1.395 112 F CB -0.962 38.007 39.000 -0.051 0.000 1.056 112 F HN -0.149 nan 8.300 nan 0.000 0.529 113 M N -0.505 119.143 119.600 0.080 0.000 2.562 113 M HA 0.018 4.509 4.480 0.019 0.000 0.257 113 M C 1.579 177.808 176.300 -0.118 0.000 1.099 113 M CA 1.117 56.400 55.300 -0.028 0.000 1.099 113 M CB -0.813 31.732 32.600 -0.091 0.000 1.427 113 M HN 0.227 nan 8.290 nan 0.000 0.489 114 L N -0.824 120.324 121.223 -0.125 0.000 2.607 114 L HA 0.254 4.605 4.340 0.019 0.000 0.228 114 L C 0.940 177.699 176.870 -0.186 0.000 1.123 114 L CA -0.431 54.326 54.840 -0.138 0.000 0.890 114 L CB -0.252 41.736 42.059 -0.119 0.000 1.103 114 L HN 0.013 nan 8.230 nan 0.000 0.468 115 A N 0.110 122.772 122.820 -0.263 0.000 2.320 115 A HA 0.249 4.580 4.320 0.019 0.000 0.287 115 A C 0.982 178.299 177.584 -0.446 0.000 1.181 115 A CA -0.370 51.319 52.037 -0.579 0.000 0.831 115 A CB 0.474 18.788 19.000 -1.144 0.000 1.102 115 A HN 0.092 nan 8.150 nan 0.000 0.513 116 E N 1.519 121.407 120.200 -0.519 0.000 2.285 116 E HA -0.002 4.359 4.350 0.019 0.000 0.194 116 E C 0.133 176.379 176.600 -0.590 0.000 0.997 116 E CA 0.562 56.628 56.400 -0.555 0.000 0.845 116 E CB -0.122 29.159 29.700 -0.698 0.000 0.782 116 E HN 0.751 nan 8.360 nan 0.000 0.491 117 F N -0.192 119.445 119.950 -0.521 0.000 2.370 117 F HA 0.353 4.891 4.527 0.019 0.000 0.319 117 F C 1.033 176.694 175.800 -0.231 0.000 1.129 117 F CA -0.909 56.810 58.000 -0.469 0.000 1.109 117 F CB 0.624 39.395 39.000 -0.382 0.000 1.262 117 F HN -0.350 nan 8.300 nan 0.000 0.534 118 D N 0.498 120.888 120.400 -0.017 0.000 2.269 118 D HA 0.214 4.866 4.640 0.019 0.000 0.220 118 D C 0.890 177.018 176.300 -0.285 0.000 0.962 118 D CA 1.139 55.074 54.000 -0.109 0.000 0.884 118 D CB 0.261 41.169 40.800 0.180 0.000 1.023 118 D HN 0.743 nan 8.370 nan 0.000 0.484 119 G N -0.327 108.270 108.800 -0.338 0.000 2.975 119 G HA2 0.530 4.502 3.960 0.019 0.000 0.291 119 G HA3 0.530 4.502 3.960 0.019 0.000 0.291 119 G C -1.511 172.830 174.900 -0.931 0.000 1.334 119 G CA -0.332 44.157 45.100 -1.019 0.000 0.843 119 G HN -0.036 nan 8.290 nan 0.000 0.548 120 V N -0.337 118.781 119.914 -1.327 0.000 2.709 120 V HA 0.571 4.703 4.120 0.019 0.000 0.308 120 V C -0.660 175.033 176.094 -0.668 0.000 1.062 120 V CA -0.683 61.086 62.300 -0.884 0.000 0.901 120 V CB 1.887 33.306 31.823 -0.673 0.000 1.003 120 V HN 0.520 nan 8.190 nan 0.000 0.425 121 V N 3.265 122.834 119.914 -0.576 0.000 2.313 121 V HA 0.551 4.683 4.120 0.019 0.000 0.278 121 V C 0.836 176.807 176.094 -0.205 0.000 1.017 121 V CA -0.370 61.683 62.300 -0.412 0.000 0.823 121 V CB 1.463 32.935 31.823 -0.585 0.000 1.010 121 V HN 1.014 nan 8.190 nan 0.000 0.443 122 G N 5.164 113.915 108.800 -0.080 0.000 2.361 122 G HA2 0.359 4.331 3.960 0.019 0.000 0.260 122 G HA3 0.359 4.331 3.960 0.019 0.000 0.260 122 G C 0.504 175.403 174.900 -0.002 0.000 1.261 122 G CA -0.366 44.739 45.100 0.010 0.000 0.897 122 G HN 0.533 nan 8.290 nan 0.000 0.499 123 M N 2.771 122.358 119.600 -0.022 0.000 2.404 123 M HA 0.195 4.686 4.480 0.019 0.000 0.271 123 M C 1.323 177.704 176.300 0.135 0.000 1.128 123 M CA -0.658 54.571 55.300 -0.119 0.000 0.982 123 M CB 0.254 32.619 32.600 -0.392 0.000 1.445 123 M HN 0.529 nan 8.290 nan 0.000 0.495 124 G N 0.005 108.919 108.800 0.190 0.000 2.535 124 G HA2 0.470 4.441 3.960 0.019 0.000 0.282 124 G HA3 0.470 4.441 3.960 0.019 0.000 0.282 124 G C -0.702 174.229 174.900 0.051 0.000 1.350 124 G CA -0.478 44.773 45.100 0.251 0.000 1.039 124 G HN 0.141 nan 8.290 nan 0.000 0.509 125 F N -1.135 118.813 119.950 -0.004 0.000 2.370 125 F HA 0.341 4.879 4.527 0.018 0.000 0.324 125 F C 1.644 177.446 175.800 0.004 0.000 1.116 125 F CA -0.577 57.404 58.000 -0.033 0.000 1.123 125 F CB 1.460 40.366 39.000 -0.156 0.000 1.238 125 F HN 0.306 nan 8.300 nan 0.000 0.536 126 I N 0.856 121.549 120.570 0.204 0.000 2.315 126 I HA -0.298 3.884 4.170 0.019 0.000 0.251 126 I C 1.743 177.914 176.117 0.091 0.000 1.125 126 I CA 1.571 62.942 61.300 0.119 0.000 1.392 126 I CB -0.066 37.989 38.000 0.092 0.000 1.065 126 I HN 0.691 nan 8.210 nan 0.000 0.424 127 E N 0.276 120.530 120.200 0.090 0.000 2.267 127 E HA -0.261 4.100 4.350 0.019 0.000 0.197 127 E C 1.753 178.372 176.600 0.032 0.000 0.998 127 E CA 1.098 57.516 56.400 0.030 0.000 0.830 127 E CB -0.056 29.625 29.700 -0.031 0.000 0.751 127 E HN 0.626 nan 8.360 nan 0.000 0.491 128 Q N -0.706 119.135 119.800 0.069 0.000 2.247 128 Q HA 0.300 4.651 4.340 0.019 0.000 0.211 128 Q C -0.231 175.803 176.000 0.057 0.000 0.861 128 Q CA -0.123 55.717 55.803 0.061 0.000 0.949 128 Q CB 1.058 29.852 28.738 0.092 0.000 1.115 128 Q HN 0.112 nan 8.270 nan 0.000 0.507 129 A N 1.408 124.263 122.820 0.059 0.000 2.409 129 A HA 0.289 4.620 4.320 0.019 0.000 0.267 129 A C -0.041 177.555 177.584 0.020 0.000 1.127 129 A CA -0.267 51.800 52.037 0.049 0.000 0.795 129 A CB -0.048 18.986 19.000 0.056 0.000 1.061 129 A HN 0.258 nan 8.150 nan 0.000 0.502 130 I N 2.189 122.762 120.570 0.004 0.000 2.556 130 I HA 0.330 4.511 4.170 0.019 0.000 0.284 130 I C 1.480 177.589 176.117 -0.014 0.000 1.114 130 I CA 1.482 62.770 61.300 -0.020 0.000 1.418 130 I CB 0.770 38.738 38.000 -0.053 0.000 1.394 130 I HN 1.022 nan 8.210 nan 0.000 0.552 131 G N 4.845 113.635 108.800 -0.017 0.000 2.148 131 G HA2 -0.361 3.611 3.960 0.019 0.000 0.254 131 G HA3 -0.361 3.611 3.960 0.019 0.000 0.254 131 G C 0.692 175.588 174.900 -0.007 0.000 0.981 131 G CA 0.195 45.286 45.100 -0.016 0.000 0.670 131 G HN 0.692 nan 8.290 nan 0.000 0.528 132 R N -2.388 118.112 120.500 0.001 0.000 3.610 132 R HA -0.160 4.191 4.340 0.019 0.000 0.274 132 R C 0.825 177.133 176.300 0.012 0.000 1.123 132 R CA 1.076 57.181 56.100 0.009 0.000 0.747 132 R CB -2.319 27.984 30.300 0.005 0.000 1.149 132 R HN 1.522 nan 8.270 nan 0.000 0.471 133 V N 0.535 120.457 119.914 0.014 0.000 2.614 133 V HA 0.185 4.317 4.120 0.019 0.000 0.291 133 V C 0.631 176.743 176.094 0.030 0.000 1.049 133 V CA 0.077 62.386 62.300 0.015 0.000 1.038 133 V CB 1.253 33.083 31.823 0.011 0.000 0.980 133 V HN 0.365 nan 8.190 nan 0.000 0.481 134 T N 10.054 124.625 114.554 0.028 0.000 2.829 134 T HA 0.187 4.548 4.350 0.019 0.000 0.293 134 T C -2.376 172.351 174.700 0.046 0.000 0.970 134 T CA -0.120 62.001 62.100 0.036 0.000 1.168 134 T CB 0.511 69.394 68.868 0.026 0.000 0.911 134 T HN 0.708 nan 8.240 nan 0.000 0.535 135 P HA 0.214 nan 4.420 nan 0.000 0.272 135 P C 1.184 178.522 177.300 0.064 0.000 1.223 135 P CA -0.499 62.641 63.100 0.067 0.000 0.784 135 P CB 0.607 32.356 31.700 0.082 0.000 0.923 136 I N 1.171 121.778 120.570 0.061 0.000 2.264 136 I HA -0.283 3.899 4.170 0.019 0.000 0.248 136 I C 1.784 177.951 176.117 0.083 0.000 1.111 136 I CA 1.567 62.901 61.300 0.056 0.000 1.382 136 I CB -0.171 37.854 38.000 0.042 0.000 1.060 136 I HN 0.246 nan 8.210 nan 0.000 0.418 137 F N 1.763 121.685 119.950 -0.046 0.000 2.234 137 F HA -0.213 4.325 4.527 0.018 0.000 0.299 137 F C 1.855 177.661 175.800 0.010 0.000 1.087 137 F CA 1.823 59.800 58.000 -0.038 0.000 1.340 137 F CB -0.333 38.619 39.000 -0.080 0.000 1.031 137 F HN 0.165 nan 8.300 nan 0.000 0.500 138 D N -0.340 120.088 120.400 0.047 0.000 2.117 138 D HA -0.177 4.475 4.640 0.019 0.000 0.198 138 D C 1.823 178.080 176.300 -0.071 0.000 0.982 138 D CA 1.590 55.581 54.000 -0.015 0.000 0.828 138 D CB -0.521 40.305 40.800 0.043 0.000 0.967 138 D HN 0.384 nan 8.370 nan 0.000 0.464 139 N N -0.201 118.472 118.700 -0.046 0.000 2.188 139 N HA -0.035 4.716 4.740 0.019 0.000 0.184 139 N C 1.711 177.167 175.510 -0.091 0.000 1.018 139 N CA 0.439 53.461 53.050 -0.047 0.000 0.858 139 N CB 0.077 38.556 38.487 -0.014 0.000 0.989 139 N HN 0.125 nan 8.380 nan 0.000 0.426 140 I N 0.724 121.205 120.570 -0.149 0.000 2.252 140 I HA -0.210 3.971 4.170 0.019 0.000 0.245 140 I C 1.766 177.726 176.117 -0.262 0.000 1.102 140 I CA 0.582 61.765 61.300 -0.194 0.000 1.385 140 I CB -0.135 37.736 38.000 -0.216 0.000 1.064 140 I HN 0.155 nan 8.210 nan 0.000 0.414 141 I N 0.619 120.955 120.570 -0.389 0.000 2.163 141 I HA -0.283 3.898 4.170 0.019 0.000 0.243 141 I C 2.657 178.687 176.117 -0.144 0.000 1.085 141 I CA 1.567 62.688 61.300 -0.299 0.000 1.347 141 I CB -1.291 36.538 38.000 -0.284 0.000 1.044 141 I HN 0.158 nan 8.210 nan 0.000 0.408 142 S N 0.264 115.900 115.700 -0.107 0.000 2.420 142 S HA -0.231 4.250 4.470 0.019 0.000 0.237 142 S C 1.810 176.380 174.600 -0.049 0.000 1.023 142 S CA 1.064 59.228 58.200 -0.059 0.000 0.991 142 S CB -0.281 62.894 63.200 -0.041 0.000 0.792 142 S HN 0.544 nan 8.310 nan 0.000 0.488 143 Q N -0.083 119.680 119.800 -0.061 0.000 2.297 143 Q HA 0.063 4.415 4.340 0.019 0.000 0.204 143 Q C 1.458 177.436 176.000 -0.036 0.000 0.962 143 Q CA 0.520 56.297 55.803 -0.043 0.000 0.879 143 Q CB -0.217 28.494 28.738 -0.046 0.000 0.947 143 Q HN 0.642 nan 8.270 nan 0.000 0.462 144 G N 1.115 109.887 108.800 -0.046 0.000 2.273 144 G HA2 -0.266 3.706 3.960 0.019 0.000 0.280 144 G HA3 -0.266 3.706 3.960 0.019 0.000 0.280 144 G C 0.686 175.573 174.900 -0.022 0.000 1.047 144 G CA 0.505 45.586 45.100 -0.031 0.000 0.869 144 G HN 0.399 nan 8.290 nan 0.000 0.502 145 V N -3.142 116.756 119.914 -0.027 0.000 3.263 145 V HA 0.499 4.630 4.120 0.019 0.000 0.248 145 V C 1.481 177.574 176.094 -0.002 0.000 1.145 145 V CA 0.419 62.711 62.300 -0.012 0.000 1.107 145 V CB -0.060 31.756 31.823 -0.012 0.000 0.797 145 V HN 0.351 nan 8.190 nan 0.000 0.467 146 L N 1.726 122.943 121.223 -0.009 0.000 2.380 146 L HA 0.292 4.643 4.340 0.019 0.000 0.273 146 L C 1.706 178.595 176.870 0.033 0.000 1.138 146 L CA 0.058 54.910 54.840 0.020 0.000 0.832 146 L CB 0.914 42.987 42.059 0.023 0.000 1.124 146 L HN 0.186 nan 8.230 nan 0.000 0.454 147 K N 1.913 122.342 120.400 0.048 0.000 2.097 147 K HA -0.048 4.283 4.320 0.019 0.000 0.206 147 K C 0.114 176.746 176.600 0.054 0.000 1.049 147 K CA 1.289 57.604 56.287 0.046 0.000 0.933 147 K CB 0.355 32.885 32.500 0.050 0.000 0.717 147 K HN 0.627 nan 8.250 nan 0.000 0.442 148 E N -0.319 119.930 120.200 0.081 0.000 2.367 148 E HA 0.043 4.405 4.350 0.019 0.000 0.273 148 E C -1.456 175.235 176.600 0.152 0.000 0.903 148 E CA -0.578 55.878 56.400 0.093 0.000 0.764 148 E CB 1.704 31.454 29.700 0.085 0.000 1.252 148 E HN -0.025 nan 8.360 nan 0.000 0.446 149 D N 2.238 122.732 120.400 0.156 0.000 3.008 149 D HA 0.110 4.761 4.640 0.019 0.000 0.242 149 D C -0.850 175.669 176.300 0.365 0.000 1.222 149 D CA 0.095 54.247 54.000 0.254 0.000 0.883 149 D CB -0.296 40.610 40.800 0.176 0.000 1.110 149 D HN 0.228 nan 8.370 nan 0.000 0.455 150 V N -1.230 118.898 119.914 0.356 0.000 3.130 150 V HA 0.881 5.012 4.120 0.019 0.000 0.310 150 V C -0.978 175.215 176.094 0.166 0.000 1.158 150 V CA -1.121 61.264 62.300 0.141 0.000 1.029 150 V CB 1.995 33.814 31.823 -0.007 0.000 1.057 150 V HN 0.020 nan 8.190 nan 0.000 0.436 151 F N -0.168 119.707 119.950 -0.125 0.000 2.601 151 F HA 0.941 5.480 4.527 0.019 0.000 0.309 151 F C -0.550 175.230 175.800 -0.034 0.000 1.089 151 F CA -0.758 57.144 58.000 -0.163 0.000 0.940 151 F CB 1.532 40.267 39.000 -0.442 0.000 1.273 151 F HN 0.547 nan 8.300 nan 0.000 0.450 152 S N 1.725 117.500 115.700 0.124 0.000 2.542 152 S HA 0.756 5.237 4.470 0.019 0.000 0.293 152 S C -1.665 172.894 174.600 -0.069 0.000 1.089 152 S CA -0.528 57.698 58.200 0.043 0.000 0.961 152 S CB 1.517 64.788 63.200 0.119 0.000 1.062 152 S HN 0.491 nan 8.310 nan 0.000 0.483 153 F N 2.205 121.926 119.950 -0.381 0.000 2.493 153 F HA 0.482 5.020 4.527 0.018 0.000 0.329 153 F C -0.593 174.809 175.800 -0.664 0.000 1.126 153 F CA -0.780 56.959 58.000 -0.435 0.000 0.937 153 F CB 1.283 40.019 39.000 -0.441 0.000 1.146 153 F HN 0.595 nan 8.300 nan 0.000 0.442 154 Y N 4.420 124.498 120.300 -0.370 0.000 2.341 154 Y HA 0.563 5.124 4.550 0.019 0.000 0.338 154 Y C -2.025 173.883 175.900 0.014 0.000 0.965 154 Y CA -1.390 56.605 58.100 -0.175 0.000 1.108 154 Y CB 0.730 39.197 38.460 0.011 0.000 1.180 154 Y HN 0.426 nan 8.280 nan 0.000 0.458 155 Y N 5.051 124.892 120.300 -0.765 0.000 2.326 155 Y HA 0.283 4.844 4.550 0.019 0.000 0.331 155 Y C 0.060 175.452 175.900 -0.847 0.000 0.962 155 Y CA -1.680 55.907 58.100 -0.855 0.000 1.167 155 Y CB 1.107 38.984 38.460 -0.971 0.000 1.148 155 Y HN 0.659 nan 8.280 nan 0.000 0.463 156 N N 2.039 120.429 118.700 -0.517 0.000 2.508 156 N HA 0.107 4.858 4.740 0.019 0.000 0.264 156 N C 0.969 176.495 175.510 0.026 0.000 1.216 156 N CA 0.091 52.993 53.050 -0.247 0.000 0.943 156 N CB 0.837 39.302 38.487 -0.037 0.000 1.113 156 N HN 0.618 nan 8.380 nan 0.000 0.447 157 R N 0.256 120.780 120.500 0.040 0.000 2.193 157 R HA 0.055 4.407 4.340 0.019 0.000 0.213 157 R C -0.149 176.183 176.300 0.053 0.000 1.055 157 R CA 0.526 56.658 56.100 0.054 0.000 0.995 157 R CB 0.181 30.500 30.300 0.033 0.000 0.893 157 R HN 0.545 nan 8.270 nan 0.000 0.459 158 D N 0.938 121.370 120.400 0.054 0.000 2.317 158 D HA 0.027 4.678 4.640 0.019 0.000 0.234 158 D C -0.544 175.763 176.300 0.012 0.000 1.112 158 D CA 0.032 54.054 54.000 0.037 0.000 0.840 158 D CB 1.289 42.118 40.800 0.049 0.000 1.078 158 D HN 0.030 nan 8.370 nan 0.000 0.486 159 S N 1.988 117.678 115.700 -0.016 0.000 2.912 159 S HA 0.348 4.829 4.470 0.019 0.000 0.184 159 S C 0.764 175.332 174.600 -0.053 0.000 1.390 159 S CA 0.257 58.416 58.200 -0.069 0.000 1.088 159 S CB -0.164 62.967 63.200 -0.116 0.000 1.284 159 S HN 0.605 nan 8.310 nan 0.000 0.502 160 S N 1.218 116.953 115.700 0.057 0.000 1.312 160 S HA -0.209 4.273 4.470 0.019 0.000 0.250 160 S C -0.017 174.651 174.600 0.113 0.000 0.638 160 S CA 0.030 58.279 58.200 0.080 0.000 1.075 160 S CB -2.384 60.858 63.200 0.070 0.000 1.133 160 S HN 2.143 nan 8.310 nan 0.000 0.493 161 L N 0.524 121.803 121.223 0.092 0.000 2.020 161 L HA 0.209 4.560 4.340 0.019 0.000 0.595 161 L C 0.845 177.780 176.870 0.109 0.000 0.999 161 L CA 0.862 55.766 54.840 0.106 0.000 1.275 161 L CB -1.078 41.072 42.059 0.151 0.000 2.034 161 L HN 1.137 nan 8.230 nan 0.000 1.022 162 G N 2.914 111.743 108.800 0.049 0.000 2.422 162 G HA2 0.411 4.382 3.960 0.019 0.000 0.218 162 G HA3 0.411 4.382 3.960 0.019 0.000 0.218 162 G C 0.917 175.865 174.900 0.080 0.000 1.146 162 G CA 0.808 45.922 45.100 0.023 0.000 0.769 162 G HN 1.758 nan 8.290 nan 0.000 0.547 163 G N -2.215 106.634 108.800 0.082 0.000 2.322 163 G HA2 0.488 4.459 3.960 0.019 0.000 0.295 163 G HA3 0.488 4.459 3.960 0.019 0.000 0.295 163 G C -2.010 172.964 174.900 0.123 0.000 1.369 163 G CA -0.190 44.949 45.100 0.066 0.000 0.821 163 G HN 0.428 nan 8.290 nan 0.000 0.536 164 Q N -0.507 119.363 119.800 0.117 0.000 2.352 164 Q HA 0.521 4.872 4.340 0.019 0.000 0.270 164 Q C -1.692 174.215 176.000 -0.156 0.000 1.006 164 Q CA -0.699 55.117 55.803 0.023 0.000 0.880 164 Q CB 2.139 30.945 28.738 0.115 0.000 1.392 164 Q HN 0.619 nan 8.270 nan 0.000 0.401 165 I N 2.879 123.248 120.570 -0.336 0.000 2.377 165 I HA 0.452 4.633 4.170 0.019 0.000 0.293 165 I C -0.413 175.542 176.117 -0.270 0.000 0.987 165 I CA -1.097 59.867 61.300 -0.560 0.000 1.185 165 I CB 1.914 39.335 38.000 -0.966 0.000 1.341 165 I HN 0.288 nan 8.210 nan 0.000 0.455 166 V N 7.157 126.989 119.914 -0.136 0.000 2.370 166 V HA 0.370 4.502 4.120 0.019 0.000 0.283 166 V C 0.054 176.169 176.094 0.035 0.000 1.023 166 V CA -0.559 61.743 62.300 0.003 0.000 0.857 166 V CB 1.612 33.510 31.823 0.125 0.000 0.985 166 V HN 0.473 nan 8.190 nan 0.000 0.443 167 L N 4.768 126.023 121.223 0.054 0.000 2.264 167 L HA 0.656 5.007 4.340 0.019 0.000 0.289 167 L C 1.210 178.205 176.870 0.208 0.000 1.044 167 L CA 0.239 55.187 54.840 0.180 0.000 0.807 167 L CB 0.983 43.140 42.059 0.163 0.000 1.192 167 L HN 0.947 nan 8.230 nan 0.000 0.425 168 G N 2.096 111.070 108.800 0.289 0.000 2.159 168 G HA2 -0.041 3.930 3.960 0.019 0.000 0.227 168 G HA3 -0.041 3.930 3.960 0.019 0.000 0.227 168 G C 0.218 175.211 174.900 0.154 0.000 0.986 168 G CA -0.145 45.085 45.100 0.217 0.000 0.651 168 G HN 1.185 nan 8.290 nan 0.000 0.523 169 G N -1.727 107.162 108.800 0.148 0.000 2.393 169 G HA2 0.702 4.674 3.960 0.019 0.000 0.264 169 G HA3 0.702 4.674 3.960 0.019 0.000 0.264 169 G C -0.952 174.045 174.900 0.162 0.000 1.221 169 G CA 0.736 45.913 45.100 0.129 0.000 0.912 169 G HN 1.198 nan 8.290 nan 0.000 0.483 170 S N -0.525 115.310 115.700 0.224 0.000 2.595 170 S HA 0.629 5.110 4.470 0.019 0.000 0.281 170 S C -1.946 172.869 174.600 0.357 0.000 1.117 170 S CA -0.498 57.934 58.200 0.386 0.000 0.873 170 S CB 2.132 65.612 63.200 0.466 0.000 1.108 170 S HN 0.651 nan 8.310 nan 0.000 0.477 171 D N 1.416 122.059 120.400 0.406 0.000 2.460 171 D HA 0.434 5.085 4.640 0.019 0.000 0.232 171 D C -1.948 174.304 176.300 -0.079 0.000 1.079 171 D CA -2.251 51.856 54.000 0.179 0.000 0.864 171 D CB 1.521 42.458 40.800 0.228 0.000 1.048 171 D HN 0.012 nan 8.370 nan 0.000 0.523 172 P HA -0.132 nan 4.420 nan 0.000 0.221 172 P C 1.254 178.120 177.300 -0.723 0.000 1.145 172 P CA 0.782 63.404 63.100 -0.796 0.000 0.795 172 P CB 0.353 31.785 31.700 -0.447 0.000 0.775 173 Q N -1.420 118.067 119.800 -0.522 0.000 2.291 173 Q HA -0.156 4.196 4.340 0.019 0.000 0.206 173 Q C 1.073 176.620 176.000 -0.754 0.000 0.976 173 Q CA 1.193 56.634 55.803 -0.604 0.000 0.875 173 Q CB -0.383 27.968 28.738 -0.645 0.000 0.927 173 Q HN 0.566 nan 8.270 nan 0.000 0.450 174 H N -1.654 117.163 119.070 -0.422 0.000 2.672 174 H HA 0.133 4.701 4.556 0.019 0.000 0.277 174 H C -0.238 174.932 175.328 -0.263 0.000 1.074 174 H CA -0.007 55.785 56.048 -0.426 0.000 1.173 174 H CB 0.310 29.736 29.762 -0.561 0.000 1.558 174 H HN 0.180 nan 8.280 nan 0.000 0.539 175 Y N -0.363 119.702 120.300 -0.392 0.000 2.615 175 Y HA 0.559 5.121 4.550 0.019 0.000 0.341 175 Y C -0.924 174.805 175.900 -0.285 0.000 1.089 175 Y CA -1.437 56.449 58.100 -0.357 0.000 1.049 175 Y CB 1.374 39.452 38.460 -0.636 0.000 1.296 175 Y HN -0.007 nan 8.280 nan 0.000 0.470 176 E N 1.180 121.345 120.200 -0.058 0.000 2.367 176 E HA 0.673 5.034 4.350 0.019 0.000 0.273 176 E C 0.024 176.617 176.600 -0.012 0.000 0.903 176 E CA -0.957 55.382 56.400 -0.102 0.000 0.764 176 E CB 2.261 31.907 29.700 -0.089 0.000 1.252 176 E HN 1.535 nan 8.360 nan 0.000 0.446 177 G N 1.835 110.613 108.800 -0.036 0.000 2.642 177 G HA2 -0.230 3.741 3.960 0.019 0.000 0.231 177 G HA3 -0.230 3.741 3.960 0.019 0.000 0.231 177 G C -0.861 174.014 174.900 -0.041 0.000 1.338 177 G CA -0.212 44.880 45.100 -0.014 0.000 0.883 177 G HN 0.676 nan 8.290 nan 0.000 0.570 178 N N -0.575 118.060 118.700 -0.107 0.000 2.404 178 N HA 0.632 5.383 4.740 0.019 0.000 0.297 178 N C -0.460 174.776 175.510 -0.458 0.000 1.163 178 N CA -0.523 52.404 53.050 -0.205 0.000 0.864 178 N CB 1.069 39.475 38.487 -0.136 0.000 1.247 178 N HN 0.296 nan 8.380 nan 0.000 0.510 179 F N 0.763 120.493 119.950 -0.366 0.000 2.518 179 F HA 0.093 4.631 4.527 0.019 0.000 0.359 179 F C 0.801 176.177 175.800 -0.706 0.000 1.118 179 F CA 0.412 58.075 58.000 -0.561 0.000 1.287 179 F CB 0.279 38.832 39.000 -0.745 0.000 1.132 179 F HN 0.305 nan 8.300 nan 0.000 0.587 180 H N 2.185 121.223 119.070 -0.054 0.000 2.539 180 H HA 0.347 4.915 4.556 0.019 0.000 0.332 180 H C -1.217 174.052 175.328 -0.097 0.000 1.031 180 H CA -0.640 55.425 56.048 0.030 0.000 1.206 180 H CB 0.721 30.576 29.762 0.154 0.000 1.446 180 H HN 0.431 nan 8.280 nan 0.000 0.496 181 Y N 2.440 122.835 120.300 0.159 0.000 2.352 181 Y HA 0.439 5.000 4.550 0.019 0.000 0.326 181 Y C -0.110 175.810 175.900 0.033 0.000 1.166 181 Y CA -0.745 57.368 58.100 0.021 0.000 1.182 181 Y CB 1.003 39.447 38.460 -0.028 0.000 1.216 181 Y HN 0.437 nan 8.280 nan 0.000 0.474 182 I N 2.366 123.012 120.570 0.126 0.000 2.478 182 I HA 0.262 4.443 4.170 0.019 0.000 0.287 182 I C -0.842 175.309 176.117 0.056 0.000 1.042 182 I CA -0.567 60.780 61.300 0.078 0.000 1.067 182 I CB 1.580 39.614 38.000 0.056 0.000 1.233 182 I HN 0.584 nan 8.210 nan 0.000 0.431 183 N N 5.497 124.228 118.700 0.051 0.000 2.508 183 N HA 0.396 5.147 4.740 0.019 0.000 0.264 183 N C -0.717 174.811 175.510 0.030 0.000 1.216 183 N CA -0.581 52.490 53.050 0.036 0.000 0.943 183 N CB 0.721 39.218 38.487 0.016 0.000 1.113 183 N HN 0.397 nan 8.380 nan 0.000 0.447 184 L N 2.372 123.613 121.223 0.030 0.000 2.456 184 L HA 0.057 4.408 4.340 0.019 0.000 0.272 184 L C 1.538 178.392 176.870 -0.027 0.000 1.189 184 L CA -0.153 54.692 54.840 0.010 0.000 0.846 184 L CB 0.445 42.481 42.059 -0.038 0.000 1.111 184 L HN 0.640 nan 8.230 nan 0.000 0.475 185 I N 1.372 121.926 120.570 -0.027 0.000 2.208 185 I HA -0.241 3.941 4.170 0.019 0.000 0.245 185 I C 0.886 176.962 176.117 -0.068 0.000 1.097 185 I CA 1.644 62.923 61.300 -0.035 0.000 1.363 185 I CB -0.234 37.752 38.000 -0.023 0.000 1.051 185 I HN 0.692 nan 8.210 nan 0.000 0.413 186 K N -1.370 118.960 120.400 -0.116 0.000 2.579 186 K HA 0.405 4.736 4.320 0.019 0.000 0.284 186 K C -0.800 175.614 176.600 -0.310 0.000 0.990 186 K CA -0.853 55.332 56.287 -0.170 0.000 0.880 186 K CB 0.957 33.368 32.500 -0.148 0.000 1.488 186 K HN -0.310 nan 8.250 nan 0.000 0.425 187 T N 0.141 114.475 114.554 -0.367 0.000 2.860 187 T HA 0.399 4.760 4.350 0.019 0.000 0.299 187 T C 1.162 175.380 174.700 -0.805 0.000 1.045 187 T CA 0.997 62.702 62.100 -0.659 0.000 1.071 187 T CB 0.751 69.372 68.868 -0.411 0.000 0.985 187 T HN 1.045 nan 8.240 nan 0.000 0.537 188 G N -0.312 107.581 108.800 -1.512 0.000 2.232 188 G HA2 -0.146 3.825 3.960 0.019 0.000 0.226 188 G HA3 -0.146 3.825 3.960 0.019 0.000 0.226 188 G C -0.007 174.529 174.900 -0.606 0.000 0.996 188 G CA 0.036 44.616 45.100 -0.867 0.000 0.626 188 G HN 1.056 nan 8.290 nan 0.000 0.509 189 V N 0.190 119.674 119.914 -0.718 0.000 2.817 189 V HA 0.648 4.779 4.120 0.019 0.000 0.303 189 V C -1.028 175.014 176.094 -0.086 0.000 1.151 189 V CA -1.076 61.110 62.300 -0.191 0.000 0.929 189 V CB 1.198 32.980 31.823 -0.069 0.000 1.030 189 V HN 0.408 nan 8.190 nan 0.000 0.427 190 W N 5.441 126.915 121.300 0.290 0.000 1.371 190 W HA 0.463 5.134 4.660 0.018 0.000 0.482 190 W C 0.489 177.095 176.519 0.144 0.000 0.640 190 W CA -0.016 57.493 57.345 0.274 0.000 2.164 190 W CB 0.144 29.782 29.460 0.297 0.000 1.613 190 W HN 0.576 nan 8.180 nan 0.000 0.212 191 Q N 2.674 122.619 119.800 0.241 0.000 2.356 191 Q HA 0.622 4.973 4.340 0.019 0.000 0.270 191 Q C -0.531 175.524 176.000 0.092 0.000 1.058 191 Q CA -0.829 55.060 55.803 0.143 0.000 0.802 191 Q CB 1.879 30.671 28.738 0.089 0.000 1.303 191 Q HN 0.443 nan 8.270 nan 0.000 0.444 192 I N -0.829 119.784 120.570 0.071 0.000 3.002 192 I HA 0.582 4.764 4.170 0.019 0.000 0.310 192 I C -0.883 175.246 176.117 0.021 0.000 1.087 192 I CA -1.290 60.034 61.300 0.039 0.000 1.017 192 I CB 2.027 40.048 38.000 0.035 0.000 1.226 192 I HN 0.487 nan 8.210 nan 0.000 0.443 193 Q N 2.980 122.784 119.800 0.006 0.000 2.314 193 Q HA 0.451 4.802 4.340 0.019 0.000 0.258 193 Q C -0.990 174.994 176.000 -0.026 0.000 0.954 193 Q CA 0.083 55.884 55.803 -0.003 0.000 0.890 193 Q CB 1.250 29.983 28.738 -0.009 0.000 1.210 193 Q HN 0.757 nan 8.270 nan 0.000 0.410 194 M N 3.981 123.565 119.600 -0.028 0.000 2.227 194 M HA 0.344 4.835 4.480 0.019 0.000 0.335 194 M C -0.463 175.811 176.300 -0.043 0.000 1.053 194 M CA -0.128 55.136 55.300 -0.060 0.000 0.973 194 M CB 1.101 33.638 32.600 -0.107 0.000 1.623 194 M HN 0.657 nan 8.290 nan 0.000 0.434 195 K N 2.687 123.057 120.400 -0.051 0.000 2.393 195 K HA 0.407 4.738 4.320 0.019 0.000 0.193 195 K C 0.247 176.895 176.600 0.080 0.000 1.026 195 K CA 0.131 56.422 56.287 0.006 0.000 1.064 195 K CB 0.591 33.056 32.500 -0.058 0.000 0.833 195 K HN 0.865 nan 8.250 nan 0.000 0.521 196 G N 0.038 108.861 108.800 0.039 0.000 2.376 196 G HA2 0.223 4.194 3.960 0.019 0.000 0.302 196 G HA3 0.223 4.194 3.960 0.019 0.000 0.302 196 G C -1.865 172.961 174.900 -0.124 0.000 1.586 196 G CA -0.925 44.166 45.100 -0.015 0.000 0.907 196 G HN -0.128 nan 8.290 nan 0.000 0.655 197 V N 1.082 120.869 119.914 -0.211 0.000 2.407 197 V HA 0.670 4.801 4.120 0.019 0.000 0.291 197 V C 0.159 176.088 176.094 -0.276 0.000 1.018 197 V CA -0.696 61.371 62.300 -0.388 0.000 0.842 197 V CB 1.498 32.966 31.823 -0.591 0.000 0.996 197 V HN 0.836 nan 8.190 nan 0.000 0.426 198 S N 3.572 119.092 115.700 -0.301 0.000 2.525 198 S HA 0.663 5.144 4.470 0.019 0.000 0.290 198 S C -0.297 174.181 174.600 -0.204 0.000 1.152 198 S CA -0.593 57.486 58.200 -0.202 0.000 1.072 198 S CB 1.930 65.031 63.200 -0.165 0.000 1.027 198 S HN 0.450 nan 8.310 nan 0.000 0.500 199 V N 3.299 123.136 119.914 -0.129 0.000 2.304 199 V HA 0.684 4.815 4.120 0.019 0.000 0.278 199 V C 0.885 176.946 176.094 -0.055 0.000 1.018 199 V CA 0.435 62.679 62.300 -0.093 0.000 0.814 199 V CB -0.062 31.720 31.823 -0.069 0.000 1.021 199 V HN 1.256 nan 8.190 nan 0.000 0.440 200 G N 4.744 113.520 108.800 -0.040 0.000 2.509 200 G HA2 -0.296 3.676 3.960 0.019 0.000 0.259 200 G HA3 -0.296 3.676 3.960 0.019 0.000 0.259 200 G C 1.028 175.902 174.900 -0.043 0.000 1.169 200 G CA 0.500 45.585 45.100 -0.025 0.000 0.953 200 G HN 0.904 nan 8.290 nan 0.000 0.563 201 S N 0.142 115.819 115.700 -0.039 0.000 2.528 201 S HA 0.358 4.839 4.470 0.019 0.000 0.219 201 S C 1.214 175.780 174.600 -0.055 0.000 0.985 201 S CA 1.246 59.418 58.200 -0.047 0.000 0.914 201 S CB -0.554 62.624 63.200 -0.037 0.000 0.776 201 S HN 1.848 nan 8.310 nan 0.000 0.526 202 S N 0.989 116.659 115.700 -0.051 0.000 2.462 202 S HA 0.436 4.917 4.470 0.019 0.000 0.294 202 S C -0.284 174.279 174.600 -0.062 0.000 1.144 202 S CA -0.592 57.578 58.200 -0.049 0.000 1.088 202 S CB 1.354 64.534 63.200 -0.034 0.000 1.009 202 S HN 0.123 nan 8.310 nan 0.000 0.484 203 T N 5.193 119.710 114.554 -0.062 0.000 3.182 203 T HA 0.137 4.498 4.350 0.019 0.000 0.274 203 T C 1.149 175.825 174.700 -0.040 0.000 0.997 203 T CA -0.417 61.644 62.100 -0.065 0.000 1.082 203 T CB -0.335 68.496 68.868 -0.061 0.000 1.005 203 T HN 0.488 nan 8.240 nan 0.000 0.688 204 L N 2.161 123.360 121.223 -0.040 0.000 2.156 204 L HA 0.228 4.580 4.340 0.019 0.000 0.208 204 L C 0.747 177.623 176.870 0.010 0.000 1.095 204 L CA 1.523 56.355 54.840 -0.014 0.000 0.770 204 L CB -0.424 41.626 42.059 -0.015 0.000 0.914 204 L HN 0.513 nan 8.230 nan 0.000 0.439 205 L N -2.882 118.345 121.223 0.007 0.000 2.309 205 L HA 0.284 4.635 4.340 0.019 0.000 0.261 205 L C 0.961 177.856 176.870 0.042 0.000 1.021 205 L CA -0.690 54.190 54.840 0.066 0.000 0.823 205 L CB 2.364 44.521 42.059 0.163 0.000 1.366 205 L HN -0.059 nan 8.230 nan 0.000 0.423 206 c N 1.457 120.123 118.600 0.109 0.000 4.331 206 c HA -0.131 4.450 4.570 0.019 0.000 0.293 206 c C 0.935 175.051 174.090 0.043 0.000 1.436 206 c CA 0.507 56.889 56.329 0.089 0.000 1.993 206 c CB -2.207 40.313 42.510 0.018 0.000 1.266 206 c HN 0.866 nan 8.230 nan 0.000 0.795 207 E N 0.502 120.726 120.200 0.039 0.000 2.360 207 E HA 0.330 4.691 4.350 0.019 0.000 0.269 207 E C 0.659 177.282 176.600 0.038 0.000 1.022 207 E CA 0.697 57.115 56.400 0.030 0.000 0.887 207 E CB 0.454 30.166 29.700 0.020 0.000 0.990 207 E HN 0.610 nan 8.360 nan 0.000 0.426 208 D N 0.980 121.401 120.400 0.035 0.000 3.044 208 D HA -0.111 4.540 4.640 0.019 0.000 0.206 208 D C 0.612 176.935 176.300 0.038 0.000 1.053 208 D CA 1.428 55.449 54.000 0.034 0.000 0.990 208 D CB -1.672 39.148 40.800 0.033 0.000 1.078 208 D HN 1.059 nan 8.370 nan 0.000 0.433 209 G N -0.431 108.394 108.800 0.040 0.000 2.755 209 G HA2 0.133 4.104 3.960 0.019 0.000 0.686 209 G HA3 0.133 4.104 3.960 0.019 0.000 0.686 209 G C 0.273 175.210 174.900 0.062 0.000 1.427 209 G CA 0.181 45.304 45.100 0.038 0.000 0.873 209 G HN 1.415 nan 8.290 nan 0.000 0.580 210 c N -0.446 118.194 118.600 0.066 0.000 3.272 210 c HA 0.859 5.440 4.570 0.019 0.000 0.363 210 c C -0.178 173.977 174.090 0.107 0.000 1.514 210 c CA -1.309 55.093 56.329 0.122 0.000 1.185 210 c CB 0.795 43.444 42.510 0.232 0.000 1.716 210 c HN 1.195 nan 8.230 nan 0.000 0.440 211 L N 1.573 122.895 121.223 0.164 0.000 2.344 211 L HA 0.758 5.109 4.340 0.019 0.000 0.272 211 L C 0.316 177.290 176.870 0.173 0.000 1.035 211 L CA -0.399 54.520 54.840 0.131 0.000 0.807 211 L CB 1.564 43.691 42.059 0.113 0.000 1.237 211 L HN 1.061 nan 8.230 nan 0.000 0.442 212 A N 3.008 125.886 122.820 0.097 0.000 2.410 212 A HA 0.583 4.914 4.320 0.019 0.000 0.289 212 A C -1.153 176.473 177.584 0.070 0.000 1.200 212 A CA -0.439 51.641 52.037 0.072 0.000 0.751 212 A CB 1.083 20.045 19.000 -0.064 0.000 1.161 212 A HN 0.533 nan 8.150 nan 0.000 0.459 213 L N 3.643 124.929 121.223 0.105 0.000 2.319 213 L HA 0.503 4.855 4.340 0.019 0.000 0.280 213 L C -0.422 176.507 176.870 0.098 0.000 1.099 213 L CA 0.161 55.078 54.840 0.128 0.000 0.828 213 L CB 1.336 43.477 42.059 0.138 0.000 1.150 213 L HN 0.405 nan 8.230 nan 0.000 0.442 214 V N 4.955 124.961 119.914 0.153 0.000 2.304 214 V HA 0.265 4.397 4.120 0.019 0.000 0.262 214 V C -0.403 175.778 176.094 0.145 0.000 1.061 214 V CA -0.431 61.950 62.300 0.135 0.000 0.872 214 V CB 0.615 32.540 31.823 0.169 0.000 1.077 214 V HN 0.684 nan 8.190 nan 0.000 0.480 215 D N 3.403 123.841 120.400 0.063 0.000 2.464 215 D HA 0.204 4.855 4.640 0.019 0.000 0.243 215 D C 1.388 177.662 176.300 -0.044 0.000 1.104 215 D CA -0.126 53.885 54.000 0.019 0.000 0.883 215 D CB 1.842 42.687 40.800 0.075 0.000 1.050 215 D HN 0.585 nan 8.370 nan 0.000 0.524 216 T N -0.330 114.096 114.554 -0.212 0.000 3.035 216 T HA 0.010 4.371 4.350 0.019 0.000 0.268 216 T C 1.673 176.384 174.700 0.019 0.000 1.109 216 T CA 0.719 62.657 62.100 -0.270 0.000 1.119 216 T CB 0.097 68.384 68.868 -0.968 0.000 0.900 216 T HN 0.284 nan 8.240 nan 0.000 0.503 217 G N 0.583 109.375 108.800 -0.014 0.000 2.985 217 G HA2 0.517 4.488 3.960 0.019 0.000 0.209 217 G HA3 0.517 4.488 3.960 0.019 0.000 0.209 217 G C 0.460 175.371 174.900 0.018 0.000 1.165 217 G CA 0.045 45.140 45.100 -0.008 0.000 0.776 217 G HN 0.817 nan 8.290 nan 0.000 0.541 218 A N 0.085 122.937 122.820 0.054 0.000 2.301 218 A HA 0.645 4.976 4.320 0.019 0.000 0.312 218 A C 1.300 178.888 177.584 0.006 0.000 1.182 218 A CA -0.133 51.941 52.037 0.062 0.000 0.826 218 A CB 1.179 20.250 19.000 0.118 0.000 1.134 218 A HN 0.081 nan 8.150 nan 0.000 0.501 219 S N 0.730 116.324 115.700 -0.176 0.000 2.406 219 S HA 0.041 4.522 4.470 0.019 0.000 0.228 219 S C 0.146 174.470 174.600 -0.460 0.000 1.020 219 S CA 1.217 59.154 58.200 -0.438 0.000 0.965 219 S CB -0.315 62.307 63.200 -0.962 0.000 0.798 219 S HN 0.713 nan 8.310 nan 0.000 0.488 220 Y N -0.473 119.884 120.300 0.094 0.000 2.686 220 Y HA 0.578 5.139 4.550 0.018 0.000 0.330 220 Y C 0.037 176.022 175.900 0.143 0.000 1.082 220 Y CA -1.484 56.661 58.100 0.075 0.000 1.158 220 Y CB 0.703 39.064 38.460 -0.166 0.000 1.333 220 Y HN -0.112 nan 8.280 nan 0.000 0.519 221 I N 1.897 122.683 120.570 0.360 0.000 2.395 221 I HA 0.251 4.433 4.170 0.019 0.000 0.289 221 I C -0.281 176.071 176.117 0.392 0.000 1.023 221 I CA 0.048 61.528 61.300 0.301 0.000 1.350 221 I CB 0.813 38.974 38.000 0.269 0.000 1.409 221 I HN 0.606 nan 8.210 nan 0.000 0.507 222 S N 4.290 120.205 115.700 0.359 0.000 2.568 222 S HA 0.921 5.403 4.470 0.019 0.000 0.293 222 S C -0.453 174.154 174.600 0.012 0.000 1.089 222 S CA -0.698 57.666 58.200 0.274 0.000 0.945 222 S CB 2.204 65.575 63.200 0.285 0.000 1.077 222 S HN 0.766 nan 8.310 nan 0.000 0.485 223 G N 0.599 109.175 108.800 -0.374 0.000 2.798 223 G HA2 0.641 4.612 3.960 0.019 0.000 0.286 223 G HA3 0.641 4.612 3.960 0.019 0.000 0.286 223 G C -0.376 174.178 174.900 -0.576 0.000 1.389 223 G CA -0.534 43.932 45.100 -1.058 0.000 0.894 223 G HN 1.321 nan 8.290 nan 0.000 0.488 224 S N -0.881 114.483 115.700 -0.559 0.000 2.576 224 S HA 0.176 4.657 4.470 0.019 0.000 0.272 224 S C 1.491 175.964 174.600 -0.212 0.000 1.352 224 S CA 0.683 58.716 58.200 -0.278 0.000 1.021 224 S CB 0.965 64.044 63.200 -0.201 0.000 0.887 224 S HN 0.564 nan 8.310 nan 0.000 0.542 225 T N 2.343 116.830 114.554 -0.111 0.000 2.665 225 T HA -0.189 4.173 4.350 0.019 0.000 0.268 225 T C 2.257 176.931 174.700 -0.044 0.000 1.035 225 T CA 2.127 64.197 62.100 -0.051 0.000 1.151 225 T CB -0.968 67.889 68.868 -0.018 0.000 0.862 225 T HN 0.926 nan 8.240 nan 0.000 0.438 226 S N 1.460 117.131 115.700 -0.049 0.000 2.368 226 S HA -0.098 4.383 4.470 0.019 0.000 0.225 226 S C 2.341 176.919 174.600 -0.036 0.000 1.030 226 S CA 1.338 59.522 58.200 -0.027 0.000 0.999 226 S CB -0.641 62.550 63.200 -0.014 0.000 0.844 226 S HN 0.393 nan 8.310 nan 0.000 0.459 227 S N 1.991 117.640 115.700 -0.085 0.000 2.356 227 S HA 0.047 4.528 4.470 0.019 0.000 0.223 227 S C 1.846 176.400 174.600 -0.077 0.000 1.032 227 S CA 1.248 59.409 58.200 -0.065 0.000 1.005 227 S CB -0.438 62.635 63.200 -0.211 0.000 0.867 227 S HN 0.391 nan 8.310 nan 0.000 0.449 228 I N 1.864 122.334 120.570 -0.168 0.000 2.252 228 I HA -0.113 4.069 4.170 0.019 0.000 0.245 228 I C 2.577 178.588 176.117 -0.177 0.000 1.102 228 I CA 1.194 62.391 61.300 -0.171 0.000 1.385 228 I CB -1.399 36.501 38.000 -0.167 0.000 1.064 228 I HN 0.441 nan 8.210 nan 0.000 0.414 229 E N 1.525 121.683 120.200 -0.070 0.000 2.085 229 E HA -0.258 4.103 4.350 0.019 0.000 0.194 229 E C 2.122 178.706 176.600 -0.028 0.000 0.994 229 E CA 1.577 57.972 56.400 -0.008 0.000 0.801 229 E CB 0.094 29.820 29.700 0.043 0.000 0.743 229 E HN 0.433 nan 8.360 nan 0.000 0.453 230 K N 0.110 120.499 120.400 -0.018 0.000 2.025 230 K HA -0.130 4.202 4.320 0.019 0.000 0.207 230 K C 2.302 178.893 176.600 -0.016 0.000 1.049 230 K CA 1.071 57.357 56.287 -0.002 0.000 0.933 230 K CB -0.226 32.287 32.500 0.021 0.000 0.714 230 K HN 0.123 nan 8.250 nan 0.000 0.438 231 L N 1.014 122.223 121.223 -0.024 0.000 2.012 231 L HA -0.197 4.154 4.340 0.019 0.000 0.210 231 L C 2.135 178.952 176.870 -0.089 0.000 1.073 231 L CA 1.678 56.498 54.840 -0.033 0.000 0.748 231 L CB -0.203 41.859 42.059 0.004 0.000 0.891 231 L HN 0.189 nan 8.230 nan 0.000 0.431 232 M N -0.994 118.500 119.600 -0.176 0.000 2.200 232 M HA -0.172 4.320 4.480 0.019 0.000 0.265 232 M C 2.214 178.483 176.300 -0.052 0.000 1.066 232 M CA 1.468 56.646 55.300 -0.202 0.000 1.127 232 M CB -1.194 31.070 32.600 -0.560 0.000 1.379 232 M HN 0.447 nan 8.290 nan 0.000 0.420 233 E N 0.512 120.698 120.200 -0.022 0.000 2.077 233 E HA -0.153 4.208 4.350 0.019 0.000 0.193 233 E C 1.951 178.558 176.600 0.011 0.000 0.989 233 E CA 1.366 57.775 56.400 0.014 0.000 0.800 233 E CB 0.115 29.826 29.700 0.018 0.000 0.746 233 E HN 0.429 nan 8.360 nan 0.000 0.452 234 A N 0.771 123.590 122.820 -0.001 0.000 1.972 234 A HA -0.111 4.220 4.320 0.019 0.000 0.219 234 A C 2.097 179.689 177.584 0.013 0.000 1.169 234 A CA 0.965 53.004 52.037 0.002 0.000 0.635 234 A CB -0.386 18.609 19.000 -0.008 0.000 0.810 234 A HN 0.309 nan 8.150 nan 0.000 0.446 235 L N -1.745 119.486 121.223 0.014 0.000 2.446 235 L HA 0.188 4.539 4.340 0.019 0.000 0.219 235 L C 1.687 178.591 176.870 0.057 0.000 1.116 235 L CA 0.564 55.431 54.840 0.045 0.000 0.844 235 L CB -0.254 41.839 42.059 0.056 0.000 0.970 235 L HN 0.564 nan 8.230 nan 0.000 0.457 236 G N 0.553 109.382 108.800 0.048 0.000 2.137 236 G HA2 -0.236 3.735 3.960 0.019 0.000 0.237 236 G HA3 -0.236 3.735 3.960 0.019 0.000 0.237 236 G C 0.263 175.211 174.900 0.080 0.000 1.002 236 G CA 0.072 45.206 45.100 0.057 0.000 0.702 236 G HN 0.488 nan 8.290 nan 0.000 0.515 237 A N -0.383 122.496 122.820 0.098 0.000 2.316 237 A HA 0.753 5.084 4.320 0.019 0.000 0.284 237 A C 0.398 178.119 177.584 0.228 0.000 1.115 237 A CA -0.078 52.055 52.037 0.160 0.000 0.812 237 A CB 0.628 19.729 19.000 0.169 0.000 1.064 237 A HN 0.406 nan 8.150 nan 0.000 0.489 238 K N 1.730 122.258 120.400 0.213 0.000 2.213 238 K HA 0.278 4.610 4.320 0.019 0.000 0.270 238 K C -0.210 176.434 176.600 0.073 0.000 1.002 238 K CA -0.512 55.860 56.287 0.143 0.000 0.868 238 K CB 1.721 34.261 32.500 0.066 0.000 1.093 238 K HN 0.657 nan 8.250 nan 0.000 0.454 239 K N 3.787 124.134 120.400 -0.088 0.000 2.350 239 K HA 0.125 4.456 4.320 0.019 0.000 0.279 239 K C -0.350 176.040 176.600 -0.350 0.000 1.027 239 K CA 0.157 56.097 56.287 -0.579 0.000 0.969 239 K CB 0.559 32.759 32.500 -0.501 0.000 0.954 239 K HN 0.544 nan 8.250 nan 0.000 0.474 243 F N 0.997 120.923 119.950 -0.041 0.000 2.688 243 F HA 0.462 5.000 4.527 0.019 0.000 0.310 243 F C 0.003 175.831 175.800 0.048 0.000 1.098 243 F CA -0.476 57.532 58.000 0.013 0.000 1.228 243 F CB 0.271 39.297 39.000 0.043 0.000 1.042 243 F HN 0.227 nan 8.300 nan 0.000 0.557 244 D N -2.260 118.188 120.400 0.080 0.000 2.713 244 D HA 0.209 4.860 4.640 0.019 0.000 0.306 244 D C -1.542 174.719 176.300 -0.066 0.000 1.299 244 D CA -0.674 53.378 54.000 0.088 0.000 0.823 244 D CB 1.047 41.894 40.800 0.079 0.000 1.353 244 D HN -0.138 nan 8.370 nan 0.000 0.447 245 Y N -0.807 119.525 120.300 0.053 0.000 2.468 245 Y HA 0.572 5.133 4.550 0.019 0.000 0.342 245 Y C 0.264 176.200 175.900 0.061 0.000 1.021 245 Y CA -0.731 57.400 58.100 0.052 0.000 1.079 245 Y CB 2.262 40.760 38.460 0.063 0.000 1.226 245 Y HN 0.477 nan 8.280 nan 0.000 0.460 246 V N 0.297 120.329 119.914 0.197 0.000 3.001 246 V HA 0.911 5.043 4.120 0.019 0.000 0.314 246 V C -1.248 174.930 176.094 0.139 0.000 1.099 246 V CA -0.941 61.444 62.300 0.142 0.000 0.989 246 V CB 1.633 33.505 31.823 0.080 0.000 1.040 246 V HN 0.495 nan 8.190 nan 0.000 0.434 247 V N 1.225 121.208 119.914 0.114 0.000 2.962 247 V HA 0.494 4.625 4.120 0.019 0.000 0.313 247 V C -0.085 176.050 176.094 0.068 0.000 1.099 247 V CA -1.062 61.294 62.300 0.093 0.000 0.971 247 V CB 2.326 34.209 31.823 0.099 0.000 1.028 247 V HN 0.985 nan 8.190 nan 0.000 0.430 248 K N 1.012 121.444 120.400 0.053 0.000 2.412 248 K HA 0.110 4.441 4.320 0.019 0.000 0.281 248 K C 0.903 177.525 176.600 0.037 0.000 1.027 248 K CA -0.209 56.102 56.287 0.040 0.000 0.989 248 K CB 0.375 32.894 32.500 0.032 0.000 0.935 248 K HN 0.782 nan 8.250 nan 0.000 0.475 249 c N 2.548 121.168 118.600 0.034 0.000 2.403 249 c HA -0.167 4.415 4.570 0.019 0.000 0.277 249 c C 2.327 176.428 174.090 0.018 0.000 1.248 249 c CA 1.184 57.531 56.329 0.029 0.000 1.762 249 c CB -1.173 41.354 42.510 0.029 0.000 2.014 249 c HN 0.961 nan 8.230 nan 0.000 0.486 250 N N 1.522 120.232 118.700 0.016 0.000 2.223 250 N HA -0.176 4.575 4.740 0.019 0.000 0.185 250 N C 1.199 176.715 175.510 0.009 0.000 1.016 250 N CA 1.466 54.523 53.050 0.011 0.000 0.863 250 N CB -0.625 37.868 38.487 0.011 0.000 0.983 250 N HN 0.657 nan 8.380 nan 0.000 0.429 251 E N 0.413 120.623 120.200 0.016 0.000 2.285 251 E HA 0.022 4.383 4.350 0.019 0.000 0.194 251 E C 2.070 178.676 176.600 0.010 0.000 0.997 251 E CA 0.508 56.918 56.400 0.018 0.000 0.845 251 E CB -0.236 29.481 29.700 0.030 0.000 0.782 251 E HN 0.527 nan 8.360 nan 0.000 0.491 252 G N 2.869 111.671 108.800 0.003 0.000 2.553 252 G HA2 -0.254 3.717 3.960 0.019 0.000 0.218 252 G HA3 -0.254 3.717 3.960 0.019 0.000 0.218 252 G C -0.759 174.106 174.900 -0.058 0.000 1.195 252 G CA 0.781 45.866 45.100 -0.026 0.000 0.779 252 G HN 0.260 nan 8.290 nan 0.000 0.577 253 P HA -0.007 nan 4.420 nan 0.000 0.228 253 P C 1.898 179.178 177.300 -0.034 0.000 1.151 253 P CA 1.818 64.888 63.100 -0.051 0.000 0.770 253 P CB -0.144 31.535 31.700 -0.035 0.000 0.786 254 T N -4.465 110.079 114.554 -0.017 0.000 3.081 254 T HA 0.083 4.444 4.350 0.019 0.000 0.255 254 T C 0.714 175.421 174.700 0.012 0.000 1.113 254 T CA -0.042 62.057 62.100 -0.001 0.000 1.082 254 T CB -0.638 68.235 68.868 0.007 0.000 0.939 254 T HN -0.210 nan 8.240 nan 0.000 0.506 255 L N 3.812 125.043 121.223 0.014 0.000 2.485 255 L HA 0.339 4.691 4.340 0.019 0.000 0.275 255 L C -1.709 175.213 176.870 0.086 0.000 1.207 255 L CA -1.797 53.082 54.840 0.065 0.000 0.855 255 L CB 0.041 42.153 42.059 0.088 0.000 1.114 255 L HN 0.191 nan 8.230 nan 0.000 0.485 256 P HA 0.126 nan 4.420 nan 0.000 0.274 256 P C -0.975 176.430 177.300 0.176 0.000 1.246 256 P CA -0.656 62.506 63.100 0.102 0.000 0.795 256 P CB 0.549 32.286 31.700 0.062 0.000 1.006 257 D N 0.321 120.791 120.400 0.117 0.000 2.399 257 D HA 0.246 4.898 4.640 0.019 0.000 0.241 257 D C 0.204 176.548 176.300 0.073 0.000 1.133 257 D CA 0.472 54.557 54.000 0.141 0.000 0.890 257 D CB 0.244 41.086 40.800 0.070 0.000 1.201 257 D HN 0.230 nan 8.370 nan 0.000 0.432 258 I N 1.119 121.723 120.570 0.057 0.000 2.389 258 I HA 0.179 4.360 4.170 0.019 0.000 0.288 258 I C -0.133 175.857 176.117 -0.211 0.000 0.999 258 I CA -0.432 60.763 61.300 -0.176 0.000 1.129 258 I CB 1.484 39.283 38.000 -0.336 0.000 1.288 258 I HN 0.020 nan 8.210 nan 0.000 0.444 259 S N 5.658 121.147 115.700 -0.352 0.000 2.482 259 S HA 0.648 5.129 4.470 0.019 0.000 0.303 259 S C -0.791 173.526 174.600 -0.473 0.000 1.091 259 S CA -0.469 57.588 58.200 -0.239 0.000 1.057 259 S CB 1.015 64.145 63.200 -0.116 0.000 1.031 259 S HN 0.263 nan 8.310 nan 0.000 0.485 260 F N 2.008 121.994 119.950 0.060 0.000 2.426 260 F HA 0.298 4.837 4.527 0.019 0.000 0.348 260 F C 0.333 176.206 175.800 0.122 0.000 1.124 260 F CA -0.788 57.211 58.000 -0.002 0.000 1.008 260 F CB 0.897 39.872 39.000 -0.041 0.000 1.139 260 F HN 0.556 nan 8.300 nan 0.000 0.452 261 H N 4.996 124.101 119.070 0.058 0.000 2.820 261 H HA 0.584 5.151 4.556 0.019 0.000 0.278 261 H C -1.224 174.153 175.328 0.082 0.000 1.142 261 H CA -0.480 55.602 56.048 0.057 0.000 1.346 261 H CB 0.129 29.883 29.762 -0.013 0.000 1.438 261 H HN 0.555 nan 8.280 nan 0.000 0.473 262 L N 3.457 124.736 121.223 0.093 0.000 2.409 262 L HA 0.367 4.718 4.340 0.019 0.000 0.272 262 L C 0.974 177.880 176.870 0.059 0.000 0.980 262 L CA -0.769 54.089 54.840 0.030 0.000 0.826 262 L CB 2.129 44.209 42.059 0.035 0.000 1.268 262 L HN 0.837 nan 8.230 nan 0.000 0.407 263 G N 1.738 110.511 108.800 -0.045 0.000 2.341 263 G HA2 -0.072 3.899 3.960 0.019 0.000 0.292 263 G HA3 -0.072 3.899 3.960 0.019 0.000 0.292 263 G C 1.015 175.904 174.900 -0.018 0.000 1.021 263 G CA 0.829 45.930 45.100 0.001 0.000 0.905 263 G HN 1.486 nan 8.290 nan 0.000 0.508 264 G N -1.385 107.314 108.800 -0.168 0.000 2.234 264 G HA2 -0.312 3.659 3.960 0.019 0.000 0.260 264 G HA3 -0.312 3.659 3.960 0.019 0.000 0.260 264 G C 0.510 175.503 174.900 0.156 0.000 0.987 264 G CA 1.413 46.504 45.100 -0.016 0.000 0.625 264 G HN 1.117 nan 8.290 nan 0.000 0.532 265 K N 0.763 121.207 120.400 0.073 0.000 2.098 265 K HA 0.561 4.892 4.320 0.019 0.000 0.258 265 K C -0.733 175.905 176.600 0.064 0.000 0.973 265 K CA -0.586 55.672 56.287 -0.048 0.000 0.898 265 K CB 1.111 33.420 32.500 -0.318 0.000 1.057 265 K HN 0.100 nan 8.250 nan 0.000 0.447 266 E N 1.812 121.940 120.200 -0.119 0.000 2.156 266 E HA 0.185 4.546 4.350 0.019 0.000 0.279 266 E C -1.655 174.780 176.600 -0.275 0.000 0.965 266 E CA -0.353 56.017 56.400 -0.050 0.000 0.789 266 E CB 0.642 30.290 29.700 -0.087 0.000 1.098 266 E HN 0.315 nan 8.360 nan 0.000 0.397 267 Y N 2.405 122.725 120.300 0.032 0.000 2.417 267 Y HA 0.312 4.873 4.550 0.019 0.000 0.336 267 Y C -0.069 175.987 175.900 0.261 0.000 0.961 267 Y CA -0.659 57.421 58.100 -0.033 0.000 1.215 267 Y CB 1.514 39.809 38.460 -0.276 0.000 1.120 267 Y HN 0.297 nan 8.280 nan 0.000 0.499 268 T N 5.407 120.177 114.554 0.359 0.000 2.795 268 T HA 0.529 4.890 4.350 0.019 0.000 0.282 268 T C -0.302 174.583 174.700 0.308 0.000 0.980 268 T CA -0.666 61.600 62.100 0.276 0.000 1.012 268 T CB 0.541 69.485 68.868 0.127 0.000 0.936 268 T HN 0.356 nan 8.240 nan 0.000 0.457 269 L N 2.859 124.267 121.223 0.309 0.000 2.313 269 L HA 0.466 4.817 4.340 0.019 0.000 0.283 269 L C 0.925 177.961 176.870 0.276 0.000 1.013 269 L CA -0.842 54.169 54.840 0.286 0.000 0.816 269 L CB 1.712 44.023 42.059 0.419 0.000 1.236 269 L HN 0.611 nan 8.230 nan 0.000 0.419 270 T N 0.057 114.702 114.554 0.151 0.000 2.788 270 T HA 0.073 4.434 4.350 0.019 0.000 0.280 270 T C 1.403 176.060 174.700 -0.071 0.000 0.984 270 T CA 0.186 62.331 62.100 0.076 0.000 0.972 270 T CB 1.199 70.064 68.868 -0.004 0.000 1.039 270 T HN 0.792 nan 8.240 nan 0.000 0.530 271 S N 1.458 116.991 115.700 -0.278 0.000 2.400 271 S HA -0.080 4.401 4.470 0.019 0.000 0.232 271 S C 2.361 176.626 174.600 -0.558 0.000 1.025 271 S CA 1.107 58.844 58.200 -0.772 0.000 0.993 271 S CB -0.967 61.969 63.200 -0.440 0.000 0.808 271 S HN 0.872 nan 8.310 nan 0.000 0.478 272 A N 2.047 124.701 122.820 -0.276 0.000 2.019 272 A HA -0.082 4.249 4.320 0.019 0.000 0.219 272 A C 1.872 179.350 177.584 -0.178 0.000 1.164 272 A CA 1.521 53.445 52.037 -0.188 0.000 0.644 272 A CB -0.567 18.365 19.000 -0.114 0.000 0.805 272 A HN 0.564 nan 8.150 nan 0.000 0.449 273 D N -1.713 118.601 120.400 -0.144 0.000 2.289 273 D HA -0.032 4.620 4.640 0.019 0.000 0.207 273 D C 1.214 177.514 176.300 -0.001 0.000 0.966 273 D CA 1.442 55.409 54.000 -0.056 0.000 0.868 273 D CB -0.093 40.721 40.800 0.024 0.000 0.943 273 D HN 0.845 nan 8.370 nan 0.000 0.514 274 Y N -1.286 118.980 120.300 -0.057 0.000 2.527 274 Y HA 0.427 4.988 4.550 0.019 0.000 0.247 274 Y C 0.023 175.853 175.900 -0.116 0.000 1.138 274 Y CA -0.562 57.505 58.100 -0.054 0.000 1.228 274 Y CB 0.170 38.668 38.460 0.064 0.000 1.252 274 Y HN -0.365 nan 8.280 nan 0.000 0.531 275 V N 2.033 121.770 119.914 -0.295 0.000 2.435 275 V HA 0.227 4.359 4.120 0.019 0.000 0.290 275 V C -0.815 175.157 176.094 -0.204 0.000 1.030 275 V CA -0.693 61.502 62.300 -0.175 0.000 0.881 275 V CB 1.057 32.766 31.823 -0.190 0.000 0.983 275 V HN 0.120 nan 8.190 nan 0.000 0.445 276 F N 3.022 122.992 119.950 0.033 0.000 2.619 276 F HA 0.277 4.816 4.527 0.019 0.000 0.350 276 F C 0.952 176.757 175.800 0.008 0.000 1.259 276 F CA -0.181 57.836 58.000 0.029 0.000 1.204 276 F CB 0.391 39.417 39.000 0.044 0.000 1.556 276 F HN 0.483 nan 8.300 nan 0.000 0.650 277 Q N 1.965 121.814 119.800 0.082 0.000 2.641 277 Q HA 0.028 4.379 4.340 0.019 0.000 0.225 277 Q C 1.087 177.123 176.000 0.060 0.000 1.309 277 Q CA 0.281 56.111 55.803 0.045 0.000 0.935 277 Q CB 0.109 28.841 28.738 -0.011 0.000 1.557 277 Q HN 0.474 nan 8.270 nan 0.000 0.563 278 E N 1.821 122.067 120.200 0.077 0.000 2.045 278 E HA -0.005 4.357 4.350 0.019 0.000 0.190 278 E C 0.376 176.997 176.600 0.036 0.000 0.968 278 E CA 0.668 57.104 56.400 0.060 0.000 0.813 278 E CB 0.283 30.021 29.700 0.064 0.000 0.780 278 E HN 0.502 nan 8.360 nan 0.000 0.455 279 K N -0.399 120.009 120.400 0.013 0.000 2.945 279 K HA -0.239 4.093 4.320 0.019 0.000 0.277 279 K C -0.320 176.289 176.600 0.014 0.000 1.036 279 K CA 1.509 57.804 56.287 0.012 0.000 0.839 279 K CB -0.459 32.047 32.500 0.010 0.000 1.268 279 K HN 0.008 nan 8.250 nan 0.000 0.426 280 K N 0.171 120.582 120.400 0.017 0.000 2.267 280 K HA 0.432 4.764 4.320 0.019 0.000 0.246 280 K C -0.214 176.403 176.600 0.027 0.000 0.954 280 K CA -0.735 55.564 56.287 0.020 0.000 0.824 280 K CB 1.700 34.213 32.500 0.021 0.000 1.167 280 K HN -0.062 nan 8.250 nan 0.000 0.431 281 L N 1.253 122.494 121.223 0.030 0.000 2.317 281 L HA 0.424 4.775 4.340 0.019 0.000 0.281 281 L C -0.489 176.412 176.870 0.052 0.000 1.024 281 L CA -0.915 53.949 54.840 0.040 0.000 0.810 281 L CB 1.602 43.682 42.059 0.035 0.000 1.240 281 L HN 0.497 nan 8.230 nan 0.000 0.427 282 c N 1.499 120.141 118.600 0.070 0.000 2.351 282 c HA 0.494 5.075 4.570 0.019 0.000 0.326 282 c C 0.688 174.857 174.090 0.132 0.000 1.272 282 c CA -0.485 55.902 56.329 0.097 0.000 1.650 282 c CB 1.398 43.961 42.510 0.089 0.000 2.257 282 c HN 0.749 nan 8.230 nan 0.000 0.505 283 T N 4.595 119.250 114.554 0.168 0.000 2.904 283 T HA 0.425 4.786 4.350 0.019 0.000 0.290 283 T C -0.083 174.805 174.700 0.312 0.000 1.018 283 T CA -0.203 62.017 62.100 0.201 0.000 1.075 283 T CB 0.433 69.380 68.868 0.132 0.000 0.986 283 T HN 0.396 nan 8.240 nan 0.000 0.523 284 L N 1.428 122.808 121.223 0.262 0.000 2.334 284 L HA 0.563 4.914 4.340 0.019 0.000 0.275 284 L C 0.897 177.893 176.870 0.210 0.000 1.036 284 L CA -1.138 53.861 54.840 0.265 0.000 0.807 284 L CB 1.193 43.412 42.059 0.266 0.000 1.231 284 L HN 0.743 nan 8.230 nan 0.000 0.438 285 A N 4.567 127.506 122.820 0.199 0.000 2.648 285 A HA 0.497 4.828 4.320 0.019 0.000 0.269 285 A C 0.151 177.855 177.584 0.200 0.000 1.392 285 A CA 0.098 52.272 52.037 0.227 0.000 1.019 285 A CB -0.814 18.290 19.000 0.173 0.000 1.009 285 A HN 0.573 nan 8.150 nan 0.000 0.565 286 I N 0.180 120.808 120.570 0.097 0.000 2.569 286 I HA 0.404 4.585 4.170 0.019 0.000 0.290 286 I C -0.263 175.965 176.117 0.186 0.000 1.088 286 I CA -0.684 60.719 61.300 0.171 0.000 1.047 286 I CB 2.063 40.153 38.000 0.149 0.000 1.237 286 I HN 0.656 nan 8.210 nan 0.000 0.421 287 H N 3.548 122.691 119.070 0.123 0.000 2.966 287 H HA 0.873 5.440 4.556 0.019 0.000 0.330 287 H C -1.294 174.101 175.328 0.112 0.000 1.292 287 H CA -1.348 54.786 56.048 0.142 0.000 1.127 287 H CB 1.707 31.541 29.762 0.120 0.000 1.863 287 H HN 0.606 nan 8.280 nan 0.000 0.543 288 A N 1.497 124.369 122.820 0.087 0.000 2.328 288 A HA 0.540 4.872 4.320 0.019 0.000 0.284 288 A C -0.486 176.959 177.584 -0.231 0.000 1.160 288 A CA -0.490 51.510 52.037 -0.061 0.000 0.818 288 A CB 0.267 19.284 19.000 0.028 0.000 1.087 288 A HN 0.643 nan 8.150 nan 0.000 0.504 289 M N 2.764 122.255 119.600 -0.181 0.000 2.182 289 M HA 0.251 4.742 4.480 0.019 0.000 0.266 289 M C -1.886 174.361 176.300 -0.088 0.000 0.989 289 M CA -0.085 55.128 55.300 -0.145 0.000 1.003 289 M CB 1.819 34.348 32.600 -0.119 0.000 1.812 289 M HN 0.631 nan 8.290 nan 0.000 0.472 290 D N 6.073 126.436 120.400 -0.060 0.000 2.393 290 D HA 0.309 4.961 4.640 0.019 0.000 0.232 290 D C -0.378 175.914 176.300 -0.013 0.000 1.192 290 D CA 0.233 54.207 54.000 -0.043 0.000 0.882 290 D CB 0.698 41.477 40.800 -0.034 0.000 1.038 290 D HN 0.567 nan 8.370 nan 0.000 0.499 291 I N 5.007 125.573 120.570 -0.006 0.000 2.352 291 I HA 0.146 4.328 4.170 0.019 0.000 0.290 291 I C -1.792 174.335 176.117 0.016 0.000 1.036 291 I CA -1.655 59.657 61.300 0.021 0.000 1.336 291 I CB 1.098 39.122 38.000 0.041 0.000 1.407 291 I HN 0.043 nan 8.210 nan 0.000 0.497 292 P HA 0.300 nan 4.420 nan 0.000 0.276 292 P C -2.656 174.652 177.300 0.013 0.000 1.252 292 P CA -1.778 61.329 63.100 0.012 0.000 0.802 292 P CB -0.127 31.579 31.700 0.010 0.000 1.035 293 P HA 0.076 nan 4.420 nan 0.000 0.268 293 P C -1.392 175.912 177.300 0.005 0.000 1.208 293 P CA -0.672 62.433 63.100 0.008 0.000 0.777 293 P CB -0.698 31.005 31.700 0.005 0.000 0.875 294 P HA -0.057 nan 4.420 nan 0.000 0.230 294 P C 0.982 178.288 177.300 0.010 0.000 1.168 294 P CA 1.165 64.266 63.100 0.003 0.000 0.793 294 P CB -0.195 31.502 31.700 -0.006 0.000 0.851 295 T N -0.358 114.207 114.554 0.019 0.000 2.652 295 T HA -0.018 4.344 4.350 0.019 0.000 0.267 295 T C 1.356 176.080 174.700 0.040 0.000 1.039 295 T CA 1.643 63.763 62.100 0.033 0.000 1.153 295 T CB -0.881 68.017 68.868 0.050 0.000 0.863 295 T HN 0.252 nan 8.240 nan 0.000 0.428 296 G N 1.497 110.318 108.800 0.035 0.000 2.531 296 G HA2 0.529 4.500 3.960 0.019 0.000 0.313 296 G HA3 0.529 4.500 3.960 0.019 0.000 0.313 296 G C -2.882 172.033 174.900 0.024 0.000 1.238 296 G CA -1.581 43.538 45.100 0.033 0.000 0.994 296 G HN 0.089 nan 8.290 nan 0.000 0.493 297 P HA 0.288 nan 4.420 nan 0.000 0.267 297 P C -0.473 176.851 177.300 0.039 0.000 1.205 297 P CA 0.262 63.370 63.100 0.012 0.000 0.765 297 P CB 1.062 32.762 31.700 0.000 0.000 0.828 298 T N 1.165 115.741 114.554 0.035 0.000 2.883 298 T HA 0.391 4.752 4.350 0.019 0.000 0.301 298 T C -1.084 173.666 174.700 0.083 0.000 1.158 298 T CA -0.575 61.588 62.100 0.106 0.000 1.007 298 T CB 0.679 69.617 68.868 0.116 0.000 1.186 298 T HN 0.191 nan 8.240 nan 0.000 0.499 299 W N 1.192 122.516 121.300 0.039 0.000 2.237 299 W HA 0.638 5.310 4.660 0.020 0.000 0.335 299 W C 0.226 176.756 176.519 0.017 0.000 1.230 299 W CA -0.327 57.042 57.345 0.041 0.000 1.253 299 W CB 0.702 30.186 29.460 0.040 0.000 1.129 299 W HN 0.858 nan 8.180 nan 0.000 0.590 300 A N 3.263 126.238 122.820 0.257 0.000 2.343 300 A HA 0.708 5.039 4.320 0.019 0.000 0.308 300 A C -1.379 176.261 177.584 0.092 0.000 1.092 300 A CA -0.802 51.326 52.037 0.153 0.000 0.751 300 A CB 0.584 19.675 19.000 0.152 0.000 1.203 300 A HN 0.639 nan 8.150 nan 0.000 0.452 301 L N 4.040 125.235 121.223 -0.047 0.000 2.315 301 L HA 0.461 4.812 4.340 0.019 0.000 0.278 301 L C 1.058 177.922 176.870 -0.010 0.000 1.088 301 L CA -0.350 54.373 54.840 -0.195 0.000 0.899 301 L CB 0.655 42.304 42.059 -0.683 0.000 1.277 301 L HN 0.889 nan 8.230 nan 0.000 0.431 302 G N 1.026 109.880 108.800 0.089 0.000 2.630 302 G HA2 0.404 4.376 3.960 0.019 0.000 0.223 302 G HA3 0.404 4.376 3.960 0.019 0.000 0.223 302 G C 1.041 176.044 174.900 0.172 0.000 1.434 302 G CA 0.262 45.436 45.100 0.123 0.000 1.057 302 G HN 0.552 nan 8.290 nan 0.000 0.570 303 A N -1.253 121.686 122.820 0.198 0.000 1.978 303 A HA -0.035 4.296 4.320 0.019 0.000 0.220 303 A C 2.424 180.134 177.584 0.211 0.000 1.170 303 A CA 2.631 54.824 52.037 0.260 0.000 0.636 303 A CB -1.148 18.002 19.000 0.250 0.000 0.810 303 A HN 0.531 nan 8.150 nan 0.000 0.448 304 T N -1.046 113.637 114.554 0.216 0.000 2.699 304 T HA -0.180 4.182 4.350 0.019 0.000 0.268 304 T C 1.607 176.408 174.700 0.168 0.000 1.036 304 T CA 1.710 63.930 62.100 0.199 0.000 1.147 304 T CB -0.372 68.651 68.868 0.258 0.000 0.862 304 T HN 0.511 nan 8.240 nan 0.000 0.446 305 F N 0.997 120.966 119.950 0.031 0.000 2.149 305 F HA 0.144 4.682 4.527 0.019 0.000 0.294 305 F C 1.956 177.771 175.800 0.025 0.000 1.095 305 F CA 0.771 58.770 58.000 -0.002 0.000 1.276 305 F CB -0.196 38.714 39.000 -0.150 0.000 1.023 305 F HN 0.034 nan 8.300 nan 0.000 0.480 306 I N 0.004 120.672 120.570 0.164 0.000 2.361 306 I HA -0.260 3.921 4.170 0.019 0.000 0.251 306 I C 2.402 178.487 176.117 -0.053 0.000 1.133 306 I CA 0.980 62.298 61.300 0.030 0.000 1.413 306 I CB -0.493 37.415 38.000 -0.154 0.000 1.073 306 I HN 0.051 nan 8.210 nan 0.000 0.424 307 R N 0.802 121.283 120.500 -0.032 0.000 2.091 307 R HA -0.237 4.114 4.340 0.019 0.000 0.238 307 R C 2.293 178.512 176.300 -0.135 0.000 1.136 307 R CA 1.672 57.736 56.100 -0.059 0.000 0.959 307 R CB -0.237 30.056 30.300 -0.012 0.000 0.856 307 R HN 0.226 nan 8.270 nan 0.000 0.437 308 K N -0.397 119.820 120.400 -0.305 0.000 2.137 308 K HA -0.007 4.324 4.320 0.019 0.000 0.202 308 K C -0.318 175.803 176.600 -0.798 0.000 1.052 308 K CA 0.842 56.749 56.287 -0.633 0.000 0.961 308 K CB 0.332 32.257 32.500 -0.958 0.000 0.741 308 K HN -0.103 nan 8.250 nan 0.000 0.452 309 F N 0.955 120.779 119.950 -0.210 0.000 2.382 309 F HA 0.226 4.764 4.527 0.019 0.000 0.361 309 F C -0.628 175.245 175.800 0.121 0.000 1.109 309 F CA -1.414 56.534 58.000 -0.087 0.000 1.031 309 F CB 0.393 39.164 39.000 -0.383 0.000 1.234 309 F HN -0.102 nan 8.300 nan 0.000 0.445 310 Y N 2.775 123.219 120.300 0.241 0.000 2.717 310 Y HA 0.172 4.734 4.550 0.020 0.000 0.330 310 Y C 0.246 176.304 175.900 0.263 0.000 1.217 310 Y CA 0.488 58.733 58.100 0.241 0.000 1.506 310 Y CB 0.325 38.926 38.460 0.235 0.000 1.268 310 Y HN 0.560 nan 8.280 nan 0.000 0.561 311 T N 7.288 121.777 114.554 -0.108 0.000 2.792 311 T HA 0.225 4.587 4.350 0.019 0.000 0.280 311 T C -1.009 173.399 174.700 -0.486 0.000 0.990 311 T CA -0.863 61.085 62.100 -0.254 0.000 0.960 311 T CB 1.056 69.714 68.868 -0.351 0.000 0.939 311 T HN 0.641 nan 8.240 nan 0.000 0.439 312 E N 2.746 122.552 120.200 -0.656 0.000 2.158 312 E HA 0.417 4.778 4.350 0.019 0.000 0.271 312 E C -1.294 174.727 176.600 -0.966 0.000 0.911 312 E CA -0.720 55.260 56.400 -0.700 0.000 0.767 312 E CB 0.689 29.869 29.700 -0.867 0.000 1.120 312 E HN 0.449 nan 8.360 nan 0.000 0.405 313 F N 3.290 122.704 119.950 -0.894 0.000 2.334 313 F HA 0.189 4.728 4.527 0.020 0.000 0.367 313 F C 0.294 175.617 175.800 -0.795 0.000 1.115 313 F CA -0.782 56.457 58.000 -1.269 0.000 1.116 313 F CB 1.006 38.558 39.000 -2.412 0.000 1.230 313 F HN 0.334 nan 8.300 nan 0.000 0.484 314 D N 3.618 123.945 120.400 -0.121 0.000 2.443 314 D HA 0.194 4.845 4.640 0.019 0.000 0.221 314 D C 1.155 177.639 176.300 0.306 0.000 1.097 314 D CA -0.187 53.848 54.000 0.058 0.000 0.865 314 D CB 0.698 41.490 40.800 -0.013 0.000 1.034 314 D HN 0.331 nan 8.370 nan 0.000 0.511 315 R N 2.812 123.511 120.500 0.331 0.000 2.090 315 R HA -0.062 4.290 4.340 0.019 0.000 0.228 315 R C 1.752 178.182 176.300 0.217 0.000 1.110 315 R CA 0.563 56.869 56.100 0.343 0.000 0.973 315 R CB -0.188 30.352 30.300 0.401 0.000 0.869 315 R HN 0.337 nan 8.270 nan 0.000 0.440 316 R N 1.457 122.051 120.500 0.157 0.000 2.091 316 R HA -0.086 4.265 4.340 0.019 0.000 0.238 316 R C 0.774 177.108 176.300 0.055 0.000 1.136 316 R CA 2.070 58.224 56.100 0.090 0.000 0.959 316 R CB -0.381 29.953 30.300 0.058 0.000 0.856 316 R HN 0.287 nan 8.270 nan 0.000 0.437 317 N N -0.049 118.674 118.700 0.038 0.000 2.203 317 N HA 0.115 4.866 4.740 0.019 0.000 0.207 317 N C -0.834 174.692 175.510 0.026 0.000 1.130 317 N CA -0.029 53.021 53.050 -0.000 0.000 0.861 317 N CB 0.474 38.916 38.487 -0.076 0.000 1.005 317 N HN 0.126 nan 8.380 nan 0.000 0.507 318 N N 1.847 120.601 118.700 0.090 0.000 2.667 318 N HA -0.190 4.561 4.740 0.019 0.000 0.263 318 N C -0.922 174.655 175.510 0.112 0.000 1.038 318 N CA 0.994 54.105 53.050 0.102 0.000 0.749 318 N CB -0.758 37.731 38.487 0.003 0.000 0.892 318 N HN 0.597 nan 8.380 nan 0.000 0.546 319 R N -1.197 119.412 120.500 0.182 0.000 2.764 319 R HA 0.783 5.135 4.340 0.019 0.000 0.270 319 R C -0.912 175.463 176.300 0.126 0.000 1.014 319 R CA -0.936 55.245 56.100 0.134 0.000 0.904 319 R CB 1.384 31.718 30.300 0.057 0.000 1.236 319 R HN 0.041 nan 8.270 nan 0.000 0.466 320 I N 0.672 121.217 120.570 -0.042 0.000 2.498 320 I HA 0.481 4.663 4.170 0.019 0.000 0.290 320 I C -0.140 175.644 176.117 -0.555 0.000 1.032 320 I CA -0.900 60.139 61.300 -0.435 0.000 1.073 320 I CB 2.418 40.052 38.000 -0.610 0.000 1.251 320 I HN 0.870 nan 8.210 nan 0.000 0.426 321 G N 5.272 113.611 108.800 -0.768 0.000 2.379 321 G HA2 0.715 4.687 3.960 0.019 0.000 0.327 321 G HA3 0.715 4.687 3.960 0.019 0.000 0.327 321 G C -1.304 173.198 174.900 -0.663 0.000 1.145 321 G CA -0.212 44.329 45.100 -0.931 0.000 0.905 321 G HN 0.277 nan 8.290 nan 0.000 0.466 322 F N 0.714 120.652 119.950 -0.020 0.000 2.495 322 F HA 0.768 5.306 4.527 0.018 0.000 0.327 322 F C 0.477 176.380 175.800 0.171 0.000 1.103 322 F CA -0.843 57.231 58.000 0.122 0.000 0.949 322 F CB 2.567 41.554 39.000 -0.023 0.000 1.142 322 F HN 0.687 nan 8.300 nan 0.000 0.457 323 A N 2.763 125.762 122.820 0.299 0.000 2.556 323 A HA 0.673 5.004 4.320 0.019 0.000 0.294 323 A C -1.350 176.407 177.584 0.288 0.000 1.091 323 A CA -0.824 51.231 52.037 0.030 0.000 0.704 323 A CB 1.374 19.917 19.000 -0.760 0.000 1.300 323 A HN 0.788 nan 8.150 nan 0.000 0.406 324 L N 1.977 123.352 121.223 0.253 0.000 2.562 324 L HA 0.277 4.629 4.340 0.019 0.000 0.271 324 L C 1.047 177.999 176.870 0.138 0.000 1.167 324 L CA -0.169 54.779 54.840 0.180 0.000 0.917 324 L CB 0.636 42.759 42.059 0.107 0.000 1.187 324 L HN 0.910 nan 8.230 nan 0.000 0.482 325 A N 6.394 129.294 122.820 0.134 0.000 2.425 325 A HA 0.501 4.832 4.320 0.019 0.000 0.242 325 A C 0.121 177.803 177.584 0.162 0.000 1.077 325 A CA -0.194 51.994 52.037 0.252 0.000 0.781 325 A CB 0.472 19.658 19.000 0.311 0.000 1.020 325 A HN 0.923 nan 8.150 nan 0.000 0.494 326 R N 0.000 120.610 120.500 0.184 0.000 2.786 326 R HA 0.000 4.351 4.340 0.019 0.000 0.208 326 R CA 0.000 56.164 56.100 0.106 0.000 0.921 326 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535