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 3oqf_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 0.018 0.000 0.244 -2 G C 0.000 174.908 174.900 0.013 0.000 0.946 -2 G CA 0.000 45.104 45.100 0.006 0.000 0.502 -1 N N 0.832 119.541 118.700 0.014 0.000 2.238 -1 N HA 0.211 4.962 4.740 0.018 0.000 0.235 -1 N C 0.081 175.604 175.510 0.022 0.000 1.209 -1 N CA 0.553 53.614 53.050 0.018 0.000 0.879 -1 N CB 1.492 39.987 38.487 0.014 0.000 1.136 -1 N HN 0.781 nan 8.380 nan 0.000 0.517 0 T N -1.980 112.588 114.554 0.024 0.000 2.912 0 T HA 0.602 4.963 4.350 0.018 0.000 0.288 0 T C -0.141 174.584 174.700 0.041 0.000 1.030 0 T CA -0.377 61.740 62.100 0.027 0.000 1.020 0 T CB 2.490 71.370 68.868 0.020 0.000 1.056 0 T HN -0.215 nan 8.240 nan 0.000 0.480 1 T N 1.866 116.446 114.554 0.044 0.000 2.861 1 T HA 0.660 5.021 4.350 0.018 0.000 0.287 1 T C -0.829 173.898 174.700 0.045 0.000 1.003 1 T CA -0.652 61.482 62.100 0.057 0.000 0.977 1 T CB 1.563 70.469 68.868 0.063 0.000 0.996 1 T HN 0.827 nan 8.240 nan 0.000 0.448 2 S N 2.248 117.976 115.700 0.046 0.000 2.561 2 S HA 0.697 5.178 4.470 0.018 0.000 0.303 2 S C -0.347 174.256 174.600 0.004 0.000 1.110 2 S CA -0.694 57.520 58.200 0.024 0.000 1.034 2 S CB 0.705 63.917 63.200 0.021 0.000 1.010 2 S HN 0.789 nan 8.310 nan 0.000 0.482 3 S N 3.176 118.872 115.700 -0.007 0.000 2.537 3 S HA 0.810 5.291 4.470 0.018 0.000 0.301 3 S C -0.821 173.737 174.600 -0.070 0.000 1.092 3 S CA -0.674 57.506 58.200 -0.034 0.000 1.048 3 S CB 1.441 64.647 63.200 0.009 0.000 1.053 3 S HN 0.589 nan 8.310 nan 0.000 0.501 4 V N 3.669 123.495 119.914 -0.146 0.000 2.378 4 V HA 0.370 4.501 4.120 0.018 0.000 0.288 4 V C -0.395 175.631 176.094 -0.114 0.000 1.016 4 V CA -0.912 61.289 62.300 -0.164 0.000 0.840 4 V CB 1.248 32.852 31.823 -0.364 0.000 0.994 4 V HN 0.828 nan 8.190 nan 0.000 0.431 5 I N 5.908 126.459 120.570 -0.032 0.000 2.496 5 I HA 0.275 4.456 4.170 0.018 0.000 0.285 5 I C 0.116 176.236 176.117 0.004 0.000 1.080 5 I CA 0.228 61.529 61.300 0.003 0.000 1.404 5 I CB 0.722 38.738 38.000 0.026 0.000 1.403 5 I HN 0.414 nan 8.210 nan 0.000 0.539 6 L N 5.516 126.745 121.223 0.011 0.000 2.331 6 L HA 0.470 4.821 4.340 0.018 0.000 0.275 6 L C 0.390 177.210 176.870 -0.083 0.000 1.022 6 L CA -0.612 54.228 54.840 -0.001 0.000 0.812 6 L CB 1.731 43.843 42.059 0.087 0.000 1.257 6 L HN 0.497 nan 8.230 nan 0.000 0.435 7 T N 1.221 115.598 114.554 -0.295 0.000 2.837 7 T HA 0.169 4.530 4.350 0.018 0.000 0.285 7 T C -0.208 174.189 174.700 -0.504 0.000 0.984 7 T CA -0.400 61.448 62.100 -0.420 0.000 1.049 7 T CB 0.736 69.221 68.868 -0.639 0.000 0.947 7 T HN 0.555 nan 8.240 nan 0.000 0.472 8 N N 2.278 120.764 118.700 -0.357 0.000 2.457 8 N HA 0.230 4.981 4.740 0.018 0.000 0.250 8 N C -1.408 173.911 175.510 -0.319 0.000 0.982 8 N CA -0.535 52.185 53.050 -0.549 0.000 0.941 8 N CB 0.536 38.766 38.487 -0.428 0.000 1.120 8 N HN 0.588 nan 8.380 nan 0.000 0.505 9 Y N 6.465 126.527 120.300 -0.397 0.000 2.434 9 Y HA 0.236 4.797 4.550 0.019 0.000 0.341 9 Y C 0.441 176.237 175.900 -0.173 0.000 0.965 9 Y CA -0.445 57.562 58.100 -0.154 0.000 1.205 9 Y CB 0.395 38.896 38.460 0.068 0.000 1.121 9 Y HN 0.600 nan 8.280 nan 0.000 0.507 10 M N 4.708 123.977 119.600 -0.553 0.000 2.682 10 M HA -0.365 4.126 4.480 0.018 0.000 0.196 10 M C -0.006 176.187 176.300 -0.178 0.000 0.542 10 M CA 1.439 56.468 55.300 -0.450 0.000 0.593 10 M CB -1.600 30.564 32.600 -0.726 0.000 2.183 10 M HN 0.852 nan 8.290 nan 0.000 0.663 11 D N -1.640 118.660 120.400 -0.167 0.000 3.077 11 D HA -0.178 4.473 4.640 0.018 0.000 0.217 11 D C 1.175 177.536 176.300 0.101 0.000 1.162 11 D CA 2.032 56.039 54.000 0.012 0.000 0.943 11 D CB -1.083 39.873 40.800 0.261 0.000 1.122 11 D HN 0.838 nan 8.370 nan 0.000 0.413 12 T N -4.656 109.867 114.554 -0.051 0.000 2.999 12 T HA 0.182 4.543 4.350 0.018 0.000 0.247 12 T C 0.660 175.381 174.700 0.035 0.000 1.012 12 T CA -0.109 61.993 62.100 0.003 0.000 1.048 12 T CB 0.628 69.470 68.868 -0.043 0.000 1.020 12 T HN 0.112 nan 8.240 nan 0.000 0.478 13 Q N 0.312 120.114 119.800 0.004 0.000 2.310 13 Q HA 0.518 4.869 4.340 0.018 0.000 0.270 13 Q C -2.015 173.927 176.000 -0.097 0.000 1.025 13 Q CA -0.698 55.192 55.803 0.146 0.000 0.772 13 Q CB 2.269 31.257 28.738 0.417 0.000 1.253 13 Q HN 0.465 nan 8.270 nan 0.000 0.450 14 Y N 2.369 122.641 120.300 -0.047 0.000 2.328 14 Y HA 0.474 5.035 4.550 0.018 0.000 0.336 14 Y C -0.753 175.166 175.900 0.032 0.000 0.960 14 Y CA -0.901 57.072 58.100 -0.210 0.000 1.134 14 Y CB 1.122 39.166 38.460 -0.694 0.000 1.166 14 Y HN 0.532 nan 8.280 nan 0.000 0.464 15 Y N 0.208 120.597 120.300 0.149 0.000 2.571 15 Y HA 0.967 5.529 4.550 0.020 0.000 0.341 15 Y C -0.448 175.573 175.900 0.202 0.000 1.076 15 Y CA -1.660 56.535 58.100 0.157 0.000 1.029 15 Y CB 1.324 39.838 38.460 0.090 0.000 1.308 15 Y HN 0.641 nan 8.280 nan 0.000 0.461 16 G N 0.559 109.634 108.800 0.458 0.000 3.042 16 G HA2 0.595 4.566 3.960 0.018 0.000 0.278 16 G HA3 0.595 4.566 3.960 0.018 0.000 0.278 16 G C -1.586 173.529 174.900 0.358 0.000 1.371 16 G CA -1.220 44.105 45.100 0.376 0.000 1.009 16 G HN 0.629 nan 8.290 nan 0.000 0.523 17 E N -0.414 119.942 120.200 0.261 0.000 2.204 17 E HA 0.496 4.858 4.350 0.018 0.000 0.276 17 E C -0.541 176.169 176.600 0.184 0.000 0.974 17 E CA -0.383 56.132 56.400 0.191 0.000 0.815 17 E CB 2.450 32.229 29.700 0.132 0.000 1.119 17 E HN 0.544 nan 8.360 nan 0.000 0.393 18 I N -2.442 118.212 120.570 0.139 0.000 2.828 18 I HA 0.727 4.908 4.170 0.018 0.000 0.302 18 I C -0.125 176.061 176.117 0.115 0.000 1.101 18 I CA -1.128 60.236 61.300 0.107 0.000 1.031 18 I CB 2.316 40.337 38.000 0.034 0.000 1.231 18 I HN 0.433 nan 8.210 nan 0.000 0.427 19 G N 4.784 113.635 108.800 0.085 0.000 2.415 19 G HA2 0.754 4.725 3.960 0.018 0.000 0.327 19 G HA3 0.754 4.725 3.960 0.018 0.000 0.327 19 G C -0.998 173.949 174.900 0.078 0.000 1.182 19 G CA -0.726 44.432 45.100 0.098 0.000 0.924 19 G HN 0.611 nan 8.290 nan 0.000 0.470 20 I N 1.637 122.297 120.570 0.149 0.000 2.466 20 I HA 0.681 4.863 4.170 0.018 0.000 0.289 20 I C 0.616 176.893 176.117 0.268 0.000 1.026 20 I CA -0.336 60.996 61.300 0.053 0.000 1.078 20 I CB 1.828 39.658 38.000 -0.283 0.000 1.249 20 I HN 1.013 nan 8.210 nan 0.000 0.429 21 G N 4.049 112.991 108.800 0.237 0.000 2.710 21 G HA2 -0.116 3.855 3.960 0.018 0.000 0.668 21 G HA3 -0.116 3.855 3.960 0.018 0.000 0.668 21 G C -0.657 174.365 174.900 0.203 0.000 1.320 21 G CA -0.870 44.425 45.100 0.324 0.000 0.860 21 G HN 0.579 nan 8.290 nan 0.000 0.538 22 T N 3.447 118.110 114.554 0.183 0.000 2.864 22 T HA 0.651 5.012 4.350 0.018 0.000 0.299 22 T C -2.179 172.579 174.700 0.096 0.000 1.011 22 T CA -0.484 61.688 62.100 0.121 0.000 0.975 22 T CB 2.320 71.253 68.868 0.109 0.000 0.962 22 T HN 0.675 nan 8.240 nan 0.000 0.448 23 P HA 0.304 nan 4.420 nan 0.000 0.272 23 P C -2.864 174.488 177.300 0.085 0.000 1.240 23 P CA -1.745 61.394 63.100 0.064 0.000 0.791 23 P CB -0.434 31.289 31.700 0.039 0.000 0.978 24 P HA 0.137 nan 4.420 nan 0.000 0.267 24 P C -0.540 176.807 177.300 0.078 0.000 1.205 24 P CA 0.461 63.617 63.100 0.094 0.000 0.765 24 P CB 0.203 31.943 31.700 0.066 0.000 0.828 25 Q N 1.185 121.068 119.800 0.138 0.000 2.325 25 Q HA 0.347 4.698 4.340 0.018 0.000 0.262 25 Q C 0.107 176.069 176.000 -0.063 0.000 0.968 25 Q CA -0.581 55.247 55.803 0.042 0.000 0.877 25 Q CB 1.046 29.916 28.738 0.221 0.000 1.253 25 Q HN 0.449 nan 8.270 nan 0.000 0.448 26 T N -0.299 114.095 114.554 -0.266 0.000 2.856 26 T HA 0.631 4.992 4.350 0.018 0.000 0.292 26 T C -0.444 173.940 174.700 -0.526 0.000 0.980 26 T CA -0.342 61.629 62.100 -0.216 0.000 1.091 26 T CB 0.343 69.153 68.868 -0.096 0.000 0.936 26 T HN 0.283 nan 8.240 nan 0.000 0.503 27 F N 0.487 120.432 119.950 -0.009 0.000 2.576 27 F HA 0.501 5.039 4.527 0.018 0.000 0.313 27 F C 0.382 176.169 175.800 -0.021 0.000 1.078 27 F CA -1.348 56.635 58.000 -0.029 0.000 0.921 27 F CB 2.360 41.308 39.000 -0.086 0.000 1.232 27 F HN 0.415 nan 8.300 nan 0.000 0.459 28 K N 2.607 123.097 120.400 0.151 0.000 2.276 28 K HA 0.612 4.943 4.320 0.018 0.000 0.285 28 K C -0.963 175.663 176.600 0.044 0.000 1.062 28 K CA -0.582 55.772 56.287 0.112 0.000 0.918 28 K CB 1.322 33.791 32.500 -0.050 0.000 1.055 28 K HN 0.470 nan 8.250 nan 0.000 0.477 29 V N -0.279 119.630 119.914 -0.007 0.000 2.876 29 V HA 0.495 4.626 4.120 0.018 0.000 0.312 29 V C -0.327 175.549 176.094 -0.363 0.000 1.085 29 V CA -1.152 60.972 62.300 -0.294 0.000 0.945 29 V CB 1.780 33.288 31.823 -0.525 0.000 1.017 29 V HN 0.349 nan 8.190 nan 0.000 0.428 30 V N 3.632 123.193 119.914 -0.589 0.000 2.546 30 V HA 0.429 4.560 4.120 0.018 0.000 0.284 30 V C -0.377 175.438 176.094 -0.465 0.000 1.050 30 V CA 0.026 62.050 62.300 -0.460 0.000 0.981 30 V CB 1.064 32.440 31.823 -0.746 0.000 0.990 30 V HN 0.742 nan 8.190 nan 0.000 0.474 31 F N 3.054 122.992 119.950 -0.020 0.000 2.350 31 F HA 0.373 4.912 4.527 0.021 0.000 0.365 31 F C 0.261 176.093 175.800 0.052 0.000 1.122 31 F CA -0.543 57.478 58.000 0.034 0.000 1.139 31 F CB 0.851 39.919 39.000 0.114 0.000 1.220 31 F HN 0.427 nan 8.300 nan 0.000 0.499 32 D N 1.932 122.344 120.400 0.019 0.000 2.441 32 D HA 0.135 4.786 4.640 0.018 0.000 0.231 32 D C 1.044 177.304 176.300 -0.067 0.000 1.073 32 D CA -0.365 53.606 54.000 -0.049 0.000 0.850 32 D CB 1.215 41.974 40.800 -0.068 0.000 1.062 32 D HN 0.532 nan 8.370 nan 0.000 0.524 33 T N -0.025 114.411 114.554 -0.196 0.000 3.072 33 T HA 0.048 4.409 4.350 0.018 0.000 0.266 33 T C 1.742 176.515 174.700 0.122 0.000 1.127 33 T CA 0.503 62.499 62.100 -0.174 0.000 1.107 33 T CB 0.033 68.468 68.868 -0.723 0.000 0.910 33 T HN 0.324 nan 8.240 nan 0.000 0.513 34 G N 1.094 109.950 108.800 0.093 0.000 2.920 34 G HA2 0.339 4.310 3.960 0.018 0.000 0.208 34 G HA3 0.339 4.310 3.960 0.018 0.000 0.208 34 G C 0.466 175.486 174.900 0.200 0.000 1.159 34 G CA 0.253 45.452 45.100 0.165 0.000 0.784 34 G HN 0.807 nan 8.290 nan 0.000 0.535 35 S N -2.207 113.609 115.700 0.193 0.000 2.638 35 S HA 0.624 5.105 4.470 0.018 0.000 0.274 35 S C 0.024 174.725 174.600 0.169 0.000 1.157 35 S CA -0.231 58.100 58.200 0.218 0.000 0.826 35 S CB 1.901 65.324 63.200 0.371 0.000 1.139 35 S HN -0.088 nan 8.310 nan 0.000 0.474 36 S N 0.317 116.109 115.700 0.154 0.000 2.666 36 S HA 0.353 4.834 4.470 0.018 0.000 0.239 36 S C -0.292 174.370 174.600 0.105 0.000 1.031 36 S CA -0.394 57.879 58.200 0.122 0.000 1.015 36 S CB -0.317 62.956 63.200 0.122 0.000 0.981 36 S HN 0.720 nan 8.310 nan 0.000 0.547 37 N N 0.893 119.675 118.700 0.136 0.000 2.417 37 N HA 0.539 5.290 4.740 0.018 0.000 0.300 37 N C -1.052 174.528 175.510 0.116 0.000 1.102 37 N CA -0.428 52.709 53.050 0.144 0.000 0.886 37 N CB 1.525 40.130 38.487 0.197 0.000 1.203 37 N HN -0.114 nan 8.380 nan 0.000 0.496 38 V N 2.640 122.605 119.914 0.085 0.000 2.427 38 V HA 0.581 4.712 4.120 0.018 0.000 0.286 38 V C -0.578 175.591 176.094 0.125 0.000 1.034 38 V CA -0.527 61.765 62.300 -0.013 0.000 0.893 38 V CB 0.344 32.143 31.823 -0.040 0.000 0.982 38 V HN 0.676 nan 8.190 nan 0.000 0.452 39 W N 4.888 126.129 121.300 -0.098 0.000 3.213 39 W HA 0.823 5.501 4.660 0.030 0.000 0.318 39 W C -1.771 174.607 176.519 -0.235 0.000 1.248 39 W CA -1.142 56.135 57.345 -0.113 0.000 1.187 39 W CB 1.276 30.679 29.460 -0.095 0.000 1.403 39 W HN 0.564 nan 8.180 nan 0.000 0.556 40 V N -1.423 118.548 119.914 0.095 0.000 3.078 40 V HA 0.712 4.844 4.120 0.018 0.000 0.311 40 V C -2.894 173.277 176.094 0.129 0.000 1.138 40 V CA -2.997 59.214 62.300 -0.149 0.000 1.007 40 V CB 1.776 33.075 31.823 -0.873 0.000 1.045 40 V HN 0.334 nan 8.190 nan 0.000 0.432 41 P HA 0.298 nan 4.420 nan 0.000 0.271 41 P C -0.420 176.963 177.300 0.138 0.000 1.218 41 P CA 0.329 63.498 63.100 0.115 0.000 0.780 41 P CB 0.850 32.630 31.700 0.134 0.000 0.901 42 S N 0.625 116.380 115.700 0.092 0.000 2.617 42 S HA 0.251 4.732 4.470 0.018 0.000 0.283 42 S C 1.423 176.110 174.600 0.146 0.000 1.189 42 S CA -0.167 58.118 58.200 0.142 0.000 1.036 42 S CB 0.326 63.568 63.200 0.070 0.000 1.014 42 S HN 0.451 nan 8.310 nan 0.000 0.522 43 S N 3.150 118.935 115.700 0.142 0.000 2.447 43 S HA -0.008 4.473 4.470 0.018 0.000 0.233 43 S C 1.149 175.808 174.600 0.099 0.000 1.006 43 S CA 0.734 58.988 58.200 0.091 0.000 0.957 43 S CB -0.358 62.858 63.200 0.027 0.000 0.773 43 S HN 0.709 nan 8.310 nan 0.000 0.507 44 K N 0.472 120.959 120.400 0.144 0.000 2.487 44 K HA 0.270 4.601 4.320 0.018 0.000 0.192 44 K C 1.055 177.744 176.600 0.148 0.000 1.027 44 K CA -0.056 56.327 56.287 0.159 0.000 1.054 44 K CB -0.395 32.259 32.500 0.256 0.000 0.824 44 K HN 0.527 nan 8.250 nan 0.000 0.510 45 c N -0.566 118.109 118.600 0.126 0.000 2.820 45 c HA 0.105 4.686 4.570 0.018 0.000 0.287 45 c C 1.772 175.965 174.090 0.171 0.000 1.664 45 c CA -0.231 56.171 56.329 0.121 0.000 2.071 45 c CB -0.567 41.983 42.510 0.067 0.000 2.008 45 c HN 0.728 nan 8.230 nan 0.000 0.619 46 L N -1.331 119.885 121.223 -0.010 0.000 5.385 46 L HA -0.263 4.088 4.340 0.018 0.000 0.450 46 L C -0.313 176.465 176.870 -0.154 0.000 0.995 46 L CA 1.314 56.089 54.840 -0.108 0.000 1.055 46 L CB -1.463 40.480 42.059 -0.194 0.000 1.558 46 L HN 0.745 nan 8.230 nan 0.000 0.723 47 Y N 0.644 120.976 120.300 0.053 0.000 2.539 47 Y HA 0.101 4.655 4.550 0.008 0.000 0.352 47 Y C 1.849 177.807 175.900 0.096 0.000 1.004 47 Y CA 0.471 58.611 58.100 0.066 0.000 1.278 47 Y CB 0.727 39.220 38.460 0.054 0.000 1.136 47 Y HN -0.041 nan 8.280 nan 0.000 0.528 48 T N 1.233 115.923 114.554 0.226 0.000 2.803 48 T HA -0.254 4.107 4.350 0.018 0.000 0.269 48 T C 2.143 177.032 174.700 0.315 0.000 1.052 48 T CA 1.445 63.690 62.100 0.242 0.000 1.136 48 T CB -0.075 68.899 68.868 0.178 0.000 0.864 48 T HN 0.775 nan 8.240 nan 0.000 0.467 49 A N 0.497 123.491 122.820 0.289 0.000 1.972 49 A HA -0.115 4.216 4.320 0.018 0.000 0.219 49 A C 2.557 180.367 177.584 0.376 0.000 1.169 49 A CA 1.273 53.517 52.037 0.345 0.000 0.635 49 A CB -1.182 17.999 19.000 0.301 0.000 0.810 49 A HN 0.639 nan 8.150 nan 0.000 0.446 50 c N -1.426 117.335 118.600 0.269 0.000 2.481 50 c HA 0.082 4.663 4.570 0.018 0.000 0.275 50 c C 2.553 176.742 174.090 0.165 0.000 1.419 50 c CA 0.677 57.130 56.329 0.207 0.000 1.773 50 c CB -0.970 41.643 42.510 0.171 0.000 1.862 50 c HN 0.464 nan 8.230 nan 0.000 0.530 51 V N -1.264 118.745 119.914 0.159 0.000 2.649 51 V HA -0.103 4.028 4.120 0.018 0.000 0.248 51 V C 1.455 177.478 176.094 -0.118 0.000 1.054 51 V CA 1.572 63.881 62.300 0.014 0.000 1.073 51 V CB -0.594 31.227 31.823 -0.003 0.000 0.699 51 V HN 0.545 nan 8.190 nan 0.000 0.463 52 Y N -1.201 119.080 120.300 -0.031 0.000 2.468 52 Y HA 0.316 4.875 4.550 0.015 0.000 0.268 52 Y C 0.799 176.463 175.900 -0.393 0.000 1.177 52 Y CA -0.236 57.751 58.100 -0.189 0.000 1.265 52 Y CB 0.013 38.337 38.460 -0.228 0.000 1.103 52 Y HN 0.378 nan 8.280 nan 0.000 0.522 53 H N -1.583 117.544 119.070 0.095 0.000 2.894 53 H HA 0.317 4.883 4.556 0.017 0.000 0.368 53 H C -0.428 174.938 175.328 0.064 0.000 1.181 53 H CA -1.283 54.802 56.048 0.062 0.000 1.146 53 H CB 1.109 30.912 29.762 0.069 0.000 1.839 53 H HN -0.285 nan 8.280 nan 0.000 0.557 54 K N 1.946 122.478 120.400 0.219 0.000 2.350 54 K HA 0.193 4.524 4.320 0.018 0.000 0.279 54 K C -0.917 175.890 176.600 0.345 0.000 1.027 54 K CA -0.028 56.346 56.287 0.145 0.000 0.969 54 K CB 0.332 32.801 32.500 -0.051 0.000 0.954 54 K HN 0.438 nan 8.250 nan 0.000 0.474 55 L N 4.507 125.899 121.223 0.281 0.000 2.322 55 L HA 0.375 4.726 4.340 0.018 0.000 0.281 55 L C -0.006 177.128 176.870 0.440 0.000 1.014 55 L CA -1.104 53.939 54.840 0.339 0.000 0.815 55 L CB 0.920 43.087 42.059 0.180 0.000 1.247 55 L HN 0.448 nan 8.230 nan 0.000 0.421 56 F N 2.911 123.085 119.950 0.374 0.000 2.467 56 F HA 0.183 4.719 4.527 0.016 0.000 0.362 56 F C 0.243 176.150 175.800 0.178 0.000 1.090 56 F CA -0.125 58.090 58.000 0.358 0.000 1.202 56 F CB 0.547 39.660 39.000 0.188 0.000 1.113 56 F HN 0.390 nan 8.300 nan 0.000 0.541 57 D N 5.403 125.422 120.400 -0.635 0.000 2.460 57 D HA 0.324 4.975 4.640 0.018 0.000 0.232 57 D C 0.751 176.504 176.300 -0.912 0.000 1.079 57 D CA 0.059 53.724 54.000 -0.558 0.000 0.864 57 D CB 1.619 42.259 40.800 -0.267 0.000 1.048 57 D HN 0.738 nan 8.370 nan 0.000 0.523 58 A N 2.460 124.766 122.820 -0.857 0.000 1.978 58 A HA -0.146 4.185 4.320 0.018 0.000 0.220 58 A C 2.066 179.355 177.584 -0.491 0.000 1.170 58 A CA 1.273 52.825 52.037 -0.809 0.000 0.636 58 A CB -0.056 18.286 19.000 -1.097 0.000 0.810 58 A HN 0.496 nan 8.150 nan 0.000 0.448 59 S N -0.028 115.478 115.700 -0.323 0.000 2.507 59 S HA -0.070 4.411 4.470 0.018 0.000 0.235 59 S C 0.745 175.275 174.600 -0.116 0.000 0.988 59 S CA 1.091 59.194 58.200 -0.162 0.000 0.944 59 S CB -0.168 62.963 63.200 -0.115 0.000 0.762 59 S HN 0.602 nan 8.310 nan 0.000 0.526 60 D N 0.513 120.817 120.400 -0.159 0.000 2.398 60 D HA 0.157 4.808 4.640 0.018 0.000 0.210 60 D C 0.127 176.404 176.300 -0.038 0.000 1.094 60 D CA 0.199 54.143 54.000 -0.093 0.000 0.839 60 D CB 0.497 41.232 40.800 -0.108 0.000 0.963 60 D HN 0.178 nan 8.370 nan 0.000 0.506 61 S N 0.266 115.955 115.700 -0.017 0.000 2.456 61 S HA 0.229 4.710 4.470 0.018 0.000 0.316 61 S C 1.228 175.931 174.600 0.172 0.000 1.089 61 S CA -0.551 57.722 58.200 0.121 0.000 1.101 61 S CB 1.109 64.466 63.200 0.262 0.000 0.995 61 S HN 0.051 nan 8.310 nan 0.000 0.468 62 S N 3.116 118.903 115.700 0.146 0.000 2.527 62 S HA -0.033 4.448 4.470 0.018 0.000 0.222 62 S C 1.370 176.066 174.600 0.160 0.000 0.985 62 S CA 0.704 58.985 58.200 0.136 0.000 0.921 62 S CB -0.274 62.981 63.200 0.092 0.000 0.772 62 S HN 0.785 nan 8.310 nan 0.000 0.529 63 S N -0.434 115.384 115.700 0.196 0.000 2.540 63 S HA 0.235 4.716 4.470 0.018 0.000 0.218 63 S C 0.199 174.942 174.600 0.238 0.000 0.977 63 S CA -0.809 57.501 58.200 0.182 0.000 0.918 63 S CB -0.853 62.441 63.200 0.157 0.000 0.806 63 S HN 0.609 nan 8.310 nan 0.000 0.496 64 Y N 3.476 123.894 120.300 0.196 0.000 2.610 64 Y HA 0.308 4.868 4.550 0.017 0.000 0.332 64 Y C -0.151 175.854 175.900 0.175 0.000 1.201 64 Y CA 0.101 58.347 58.100 0.243 0.000 1.465 64 Y CB 0.421 39.063 38.460 0.304 0.000 1.283 64 Y HN 0.007 nan 8.280 nan 0.000 0.563 65 K N 6.599 126.681 120.400 -0.530 0.000 2.463 65 K HA 0.109 4.440 4.320 0.018 0.000 0.255 65 K C -0.894 175.252 176.600 -0.756 0.000 0.942 65 K CA -0.860 55.118 56.287 -0.514 0.000 0.814 65 K CB 1.161 33.547 32.500 -0.191 0.000 1.122 65 K HN 0.782 nan 8.250 nan 0.000 0.425 66 H N 3.224 121.854 119.070 -0.733 0.000 2.871 66 H HA 0.020 4.586 4.556 0.016 0.000 0.355 66 H C -0.481 174.748 175.328 -0.165 0.000 1.092 66 H CA 1.244 57.075 56.048 -0.362 0.000 1.420 66 H CB 0.989 30.696 29.762 -0.091 0.000 1.400 66 H HN 0.741 nan 8.280 nan 0.000 0.604 67 N N 1.912 120.153 118.700 -0.765 0.000 3.013 67 N HA 0.004 4.755 4.740 0.018 0.000 0.250 67 N C 1.071 176.166 175.510 -0.693 0.000 0.997 67 N CA 0.859 53.574 53.050 -0.558 0.000 1.052 67 N CB 0.420 38.749 38.487 -0.264 0.000 1.663 67 N HN 0.856 nan 8.380 nan 0.000 0.641 68 G N 0.832 109.375 108.800 -0.429 0.000 2.176 68 G HA2 -0.224 3.748 3.960 0.018 0.000 0.253 68 G HA3 -0.224 3.748 3.960 0.018 0.000 0.253 68 G C -0.048 174.829 174.900 -0.038 0.000 0.979 68 G CA 0.820 45.792 45.100 -0.212 0.000 0.641 68 G HN 0.457 nan 8.290 nan 0.000 0.530 69 T N 1.923 116.454 114.554 -0.037 0.000 2.867 69 T HA 0.359 4.720 4.350 0.018 0.000 0.297 69 T C 0.518 175.243 174.700 0.042 0.000 0.989 69 T CA 0.317 62.412 62.100 -0.008 0.000 1.159 69 T CB 0.978 69.827 68.868 -0.031 0.000 0.928 69 T HN 0.428 nan 8.240 nan 0.000 0.538 70 E N 2.303 122.526 120.200 0.038 0.000 2.373 70 E HA 0.419 4.780 4.350 0.018 0.000 0.267 70 E C -0.049 176.556 176.600 0.007 0.000 1.032 70 E CA -0.306 56.123 56.400 0.048 0.000 0.889 70 E CB 0.528 30.247 29.700 0.032 0.000 0.984 70 E HN 0.509 nan 8.360 nan 0.000 0.425 71 L N -0.584 120.631 121.223 -0.013 0.000 2.466 71 L HA 0.669 5.020 4.340 0.018 0.000 0.258 71 L C -0.942 175.879 176.870 -0.082 0.000 0.973 71 L CA -0.822 53.989 54.840 -0.048 0.000 0.826 71 L CB 2.486 44.514 42.059 -0.053 0.000 1.372 71 L HN 0.226 nan 8.230 nan 0.000 0.409 72 T N 3.625 118.126 114.554 -0.087 0.000 2.809 72 T HA 0.614 4.975 4.350 0.018 0.000 0.284 72 T C -0.484 174.134 174.700 -0.137 0.000 0.992 72 T CA -0.290 61.743 62.100 -0.112 0.000 0.957 72 T CB 1.313 70.134 68.868 -0.079 0.000 0.942 72 T HN 0.481 nan 8.240 nan 0.000 0.439 73 L N 4.115 125.227 121.223 -0.185 0.000 2.295 73 L HA 0.530 4.881 4.340 0.018 0.000 0.281 73 L C 0.363 177.032 176.870 -0.334 0.000 1.018 73 L CA -0.750 53.934 54.840 -0.259 0.000 0.841 73 L CB 1.007 42.960 42.059 -0.176 0.000 1.218 73 L HN 0.346 nan 8.230 nan 0.000 0.424 74 R N 3.019 123.291 120.500 -0.379 0.000 2.229 74 R HA 0.541 4.892 4.340 0.018 0.000 0.328 74 R C -1.209 174.834 176.300 -0.428 0.000 1.009 74 R CA -0.402 55.541 56.100 -0.262 0.000 0.864 74 R CB 1.001 31.224 30.300 -0.129 0.000 1.085 74 R HN 0.358 nan 8.270 nan 0.000 0.453 75 Y N -0.424 119.927 120.300 0.085 0.000 2.621 75 Y HA 0.209 4.769 4.550 0.016 0.000 0.334 75 Y C 1.496 177.437 175.900 0.069 0.000 1.074 75 Y CA -0.846 57.313 58.100 0.099 0.000 1.149 75 Y CB 1.565 40.117 38.460 0.152 0.000 1.302 75 Y HN 0.481 nan 8.280 nan 0.000 0.501 76 S N -0.400 115.443 115.700 0.239 0.000 2.399 76 S HA -0.163 4.318 4.470 0.018 0.000 0.231 76 S C 1.759 176.423 174.600 0.107 0.000 1.022 76 S CA 1.981 60.261 58.200 0.134 0.000 0.983 76 S CB -0.454 62.816 63.200 0.118 0.000 0.803 76 S HN 0.899 nan 8.310 nan 0.000 0.480 77 T N -1.899 112.728 114.554 0.122 0.000 3.051 77 T HA 0.512 4.873 4.350 0.018 0.000 0.255 77 T C 0.790 175.499 174.700 0.014 0.000 1.085 77 T CA 0.541 62.661 62.100 0.033 0.000 1.109 77 T CB 0.488 69.341 68.868 -0.026 0.000 0.921 77 T HN 0.445 nan 8.240 nan 0.000 0.488 78 G N -0.348 108.523 108.800 0.119 0.000 2.320 78 G HA2 0.473 4.445 3.960 0.018 0.000 0.296 78 G HA3 0.473 4.445 3.960 0.018 0.000 0.296 78 G C -1.647 173.430 174.900 0.296 0.000 1.306 78 G CA -0.638 44.549 45.100 0.144 0.000 0.836 78 G HN 0.200 nan 8.290 nan 0.000 0.517 79 T N -0.139 114.570 114.554 0.258 0.000 2.893 79 T HA 0.737 5.098 4.350 0.018 0.000 0.291 79 T C -0.178 174.580 174.700 0.098 0.000 1.028 79 T CA -0.228 61.980 62.100 0.179 0.000 0.995 79 T CB 1.617 70.522 68.868 0.061 0.000 1.051 79 T HN 1.619 nan 8.240 nan 0.000 0.470 80 V N -0.525 119.337 119.914 -0.087 0.000 2.914 80 V HA 0.978 5.109 4.120 0.018 0.000 0.314 80 V C -0.381 175.507 176.094 -0.344 0.000 1.084 80 V CA -0.718 61.346 62.300 -0.395 0.000 0.963 80 V CB 1.966 33.217 31.823 -0.953 0.000 1.025 80 V HN 0.824 nan 8.190 nan 0.000 0.432 81 S N 1.072 116.564 115.700 -0.346 0.000 2.570 81 S HA 1.013 5.494 4.470 0.018 0.000 0.286 81 S C -0.030 174.428 174.600 -0.238 0.000 1.099 81 S CA 0.404 58.462 58.200 -0.235 0.000 0.913 81 S CB 1.643 64.760 63.200 -0.139 0.000 1.085 81 S HN 2.001 nan 8.310 nan 0.000 0.480 82 G N 1.718 110.426 108.800 -0.153 0.000 2.435 82 G HA2 0.521 4.492 3.960 0.018 0.000 0.228 82 G HA3 0.521 4.492 3.960 0.018 0.000 0.228 82 G C -1.825 173.089 174.900 0.022 0.000 1.198 82 G CA -0.100 44.938 45.100 -0.105 0.000 0.948 82 G HN 1.183 nan 8.290 nan 0.000 0.487 83 F N -0.892 119.011 119.950 -0.079 0.000 2.626 83 F HA 0.843 5.377 4.527 0.012 0.000 0.311 83 F C -0.871 174.854 175.800 -0.124 0.000 1.088 83 F CA -1.530 56.420 58.000 -0.082 0.000 0.949 83 F CB 1.200 40.170 39.000 -0.051 0.000 1.322 83 F HN 0.445 nan 8.300 nan 0.000 0.461 84 L N 2.382 123.620 121.223 0.024 0.000 2.371 84 L HA 0.586 4.937 4.340 0.018 0.000 0.272 84 L C -0.106 176.672 176.870 -0.155 0.000 1.124 84 L CA -0.082 54.671 54.840 -0.146 0.000 0.816 84 L CB 1.406 43.399 42.059 -0.111 0.000 1.129 84 L HN 0.817 nan 8.230 nan 0.000 0.448 85 S N 1.627 117.047 115.700 -0.467 0.000 2.588 85 S HA 0.433 4.914 4.470 0.018 0.000 0.275 85 S C -1.224 173.013 174.600 -0.605 0.000 1.130 85 S CA -0.685 57.240 58.200 -0.458 0.000 0.855 85 S CB 2.419 65.380 63.200 -0.398 0.000 1.116 85 S HN 0.566 nan 8.310 nan 0.000 0.472 86 Q N 1.153 120.782 119.800 -0.286 0.000 2.365 86 Q HA 0.617 4.968 4.340 0.018 0.000 0.269 86 Q C -1.900 174.192 176.000 0.153 0.000 1.061 86 Q CA -0.451 55.309 55.803 -0.071 0.000 0.816 86 Q CB 1.538 30.228 28.738 -0.079 0.000 1.325 86 Q HN 0.685 nan 8.270 nan 0.000 0.446 87 D N 1.996 122.581 120.400 0.307 0.000 2.738 87 D HA 0.334 4.985 4.640 0.018 0.000 0.308 87 D C -1.176 175.228 176.300 0.174 0.000 1.311 87 D CA -0.488 53.691 54.000 0.298 0.000 0.799 87 D CB 1.392 42.460 40.800 0.447 0.000 1.332 87 D HN 0.599 nan 8.370 nan 0.000 0.441 88 I N 1.752 122.402 120.570 0.133 0.000 2.441 88 I HA 0.277 4.458 4.170 0.018 0.000 0.287 88 I C 0.136 176.268 176.117 0.026 0.000 1.049 88 I CA -0.114 61.231 61.300 0.075 0.000 1.381 88 I CB 0.619 38.667 38.000 0.080 0.000 1.409 88 I HN 0.147 nan 8.210 nan 0.000 0.523 89 I N 5.510 126.075 120.570 -0.007 0.000 2.433 89 I HA 0.286 4.467 4.170 0.018 0.000 0.292 89 I C -0.258 175.858 176.117 -0.003 0.000 1.001 89 I CA -0.445 60.826 61.300 -0.047 0.000 1.119 89 I CB 1.931 39.866 38.000 -0.108 0.000 1.289 89 I HN 0.473 nan 8.210 nan 0.000 0.438 90 T N 5.732 120.294 114.554 0.013 0.000 2.758 90 T HA 0.498 4.859 4.350 0.018 0.000 0.285 90 T C -0.269 174.458 174.700 0.046 0.000 0.981 90 T CA -0.472 61.647 62.100 0.031 0.000 0.965 90 T CB 1.344 70.235 68.868 0.039 0.000 0.927 90 T HN 0.259 nan 8.240 nan 0.000 0.448 91 V N 2.040 121.984 119.914 0.050 0.000 2.447 91 V HA 0.635 4.766 4.120 0.018 0.000 0.292 91 V C 0.954 177.071 176.094 0.039 0.000 1.021 91 V CA -0.896 61.448 62.300 0.073 0.000 0.850 91 V CB 1.005 32.890 31.823 0.104 0.000 1.005 91 V HN 1.148 nan 8.190 nan 0.000 0.426 92 G N 3.200 112.018 108.800 0.030 0.000 2.356 92 G HA2 0.080 4.052 3.960 0.018 0.000 0.296 92 G HA3 0.080 4.052 3.960 0.018 0.000 0.296 92 G C 1.251 176.160 174.900 0.015 0.000 1.022 92 G CA 0.987 46.092 45.100 0.008 0.000 0.961 92 G HN 2.398 nan 8.290 nan 0.000 0.510 93 G N -1.654 107.159 108.800 0.022 0.000 2.225 93 G HA2 -0.276 3.695 3.960 0.018 0.000 0.254 93 G HA3 -0.276 3.695 3.960 0.018 0.000 0.254 93 G C 0.487 175.399 174.900 0.019 0.000 0.988 93 G CA 0.399 45.511 45.100 0.021 0.000 0.625 93 G HN 1.280 nan 8.290 nan 0.000 0.527 94 I N 1.894 122.475 120.570 0.019 0.000 2.396 94 I HA 0.420 4.601 4.170 0.018 0.000 0.292 94 I C 0.212 176.340 176.117 0.017 0.000 0.999 94 I CA -0.194 61.114 61.300 0.014 0.000 1.310 94 I CB 1.605 39.611 38.000 0.010 0.000 1.404 94 I HN -0.002 nan 8.210 nan 0.000 0.496 95 T N 6.237 120.800 114.554 0.014 0.000 2.779 95 T HA 0.558 4.919 4.350 0.018 0.000 0.280 95 T C -0.495 174.212 174.700 0.012 0.000 0.987 95 T CA -0.509 61.601 62.100 0.017 0.000 0.966 95 T CB 1.325 70.206 68.868 0.022 0.000 0.933 95 T HN 0.438 nan 8.240 nan 0.000 0.442 96 V N 1.043 120.965 119.914 0.012 0.000 2.808 96 V HA 0.732 4.863 4.120 0.018 0.000 0.308 96 V C 0.056 176.163 176.094 0.021 0.000 1.099 96 V CA -0.894 61.412 62.300 0.010 0.000 0.920 96 V CB 1.607 33.430 31.823 0.000 0.000 1.014 96 V HN 0.735 nan 8.190 nan 0.000 0.425 100 M N 4.652 124.308 119.600 0.092 0.000 2.146 100 M HA 0.506 4.997 4.480 0.018 0.000 0.357 100 M C -0.652 175.705 176.300 0.095 0.000 1.261 100 M CA -0.148 55.167 55.300 0.024 0.000 1.106 100 M CB -0.230 32.354 32.600 -0.027 0.000 1.612 100 M HN 0.657 nan 8.290 nan 0.000 0.470 101 F N 0.132 120.030 119.950 -0.087 0.000 2.664 101 F HA 0.881 5.419 4.527 0.018 0.000 0.317 101 F C -0.071 175.660 175.800 -0.115 0.000 1.108 101 F CA -1.404 56.532 58.000 -0.106 0.000 0.957 101 F CB 0.855 39.746 39.000 -0.182 0.000 1.365 101 F HN 0.506 nan 8.300 nan 0.000 0.475 102 G N 0.523 109.359 108.800 0.060 0.000 2.338 102 G HA2 0.452 4.423 3.960 0.018 0.000 0.298 102 G HA3 0.452 4.423 3.960 0.018 0.000 0.298 102 G C -1.265 173.578 174.900 -0.095 0.000 1.140 102 G CA -0.592 44.452 45.100 -0.093 0.000 0.860 102 G HN 0.695 nan 8.290 nan 0.000 0.470 103 E N 1.761 121.683 120.200 -0.464 0.000 2.046 103 E HA 0.212 4.573 4.350 0.018 0.000 0.279 103 E C -0.387 175.933 176.600 -0.467 0.000 0.989 103 E CA -0.387 55.725 56.400 -0.480 0.000 0.798 103 E CB 1.821 30.955 29.700 -0.944 0.000 1.086 103 E HN 0.179 nan 8.360 nan 0.000 0.399 104 V N 3.607 123.377 119.914 -0.240 0.000 2.470 104 V HA -0.002 4.129 4.120 0.018 0.000 0.276 104 V C 1.363 177.325 176.094 -0.221 0.000 1.040 104 V CA 0.516 62.630 62.300 -0.311 0.000 1.008 104 V CB 0.980 32.506 31.823 -0.494 0.000 0.990 104 V HN 0.797 nan 8.190 nan 0.000 0.477 105 T N 0.741 115.176 114.554 -0.198 0.000 3.010 105 T HA 0.293 4.654 4.350 0.018 0.000 0.257 105 T C 0.319 174.854 174.700 -0.276 0.000 1.020 105 T CA -0.140 61.899 62.100 -0.101 0.000 0.938 105 T CB 0.170 69.082 68.868 0.072 0.000 1.049 105 T HN 0.643 nan 8.240 nan 0.000 0.522 106 E N 1.059 120.974 120.200 -0.474 0.000 2.279 106 E HA 0.487 4.848 4.350 0.018 0.000 0.252 106 E C -1.621 174.510 176.600 -0.782 0.000 0.894 106 E CA -0.241 55.642 56.400 -0.862 0.000 0.785 106 E CB 2.054 31.517 29.700 -0.395 0.000 1.237 106 E HN 0.251 nan 8.360 nan 0.000 0.418 107 M N 4.935 123.961 119.600 -0.956 0.000 2.031 107 M HA 0.297 4.788 4.480 0.018 0.000 0.273 107 M C -2.719 173.531 176.300 -0.084 0.000 0.904 107 M CA -2.013 52.998 55.300 -0.482 0.000 0.963 107 M CB 1.593 33.936 32.600 -0.428 0.000 1.707 107 M HN 0.146 nan 8.290 nan 0.000 0.427 108 P HA 0.104 nan 4.420 nan 0.000 0.268 108 P C 0.098 177.566 177.300 0.280 0.000 1.205 108 P CA 0.192 63.449 63.100 0.262 0.000 0.771 108 P CB 0.889 32.719 31.700 0.217 0.000 0.858 109 A N 4.152 127.096 122.820 0.208 0.000 1.908 109 A HA -0.104 4.228 4.320 0.018 0.000 0.218 109 A C 1.270 178.892 177.584 0.063 0.000 1.181 109 A CA 1.235 53.353 52.037 0.136 0.000 0.627 109 A CB -0.871 18.183 19.000 0.089 0.000 0.818 109 A HN 0.560 nan 8.150 nan 0.000 0.445 110 L N 0.416 121.658 121.223 0.033 0.000 2.265 110 L HA 0.306 4.657 4.340 0.018 0.000 0.289 110 L C -1.651 175.157 176.870 -0.102 0.000 1.033 110 L CA -1.491 53.314 54.840 -0.059 0.000 0.814 110 L CB 2.003 44.031 42.059 -0.052 0.000 1.203 110 L HN 0.162 nan 8.230 nan 0.000 0.423 111 P HA 0.092 nan 4.420 nan 0.000 0.267 111 P C 1.082 178.136 177.300 -0.409 0.000 1.289 111 P CA 0.138 63.002 63.100 -0.393 0.000 0.866 111 P CB 0.297 31.702 31.700 -0.491 0.000 1.309 112 F N -0.413 119.511 119.950 -0.043 0.000 2.365 112 F HA 0.018 4.554 4.527 0.016 0.000 0.300 112 F C 2.284 178.081 175.800 -0.004 0.000 1.090 112 F CA 0.879 58.837 58.000 -0.070 0.000 1.408 112 F CB -0.823 38.140 39.000 -0.060 0.000 1.060 112 F HN -0.156 nan 8.300 nan 0.000 0.534 113 M N -0.467 119.192 119.600 0.098 0.000 2.630 113 M HA -0.016 4.475 4.480 0.018 0.000 0.254 113 M C 1.635 177.881 176.300 -0.090 0.000 1.092 113 M CA 1.137 56.439 55.300 0.003 0.000 1.087 113 M CB -0.789 31.769 32.600 -0.070 0.000 1.453 113 M HN 0.231 nan 8.290 nan 0.000 0.509 114 L N -0.995 120.164 121.223 -0.107 0.000 2.585 114 L HA 0.237 4.589 4.340 0.018 0.000 0.226 114 L C 0.919 177.678 176.870 -0.186 0.000 1.113 114 L CA -0.384 54.374 54.840 -0.136 0.000 0.876 114 L CB -0.246 41.735 42.059 -0.130 0.000 1.072 114 L HN 0.025 nan 8.230 nan 0.000 0.468 115 A N 0.324 122.983 122.820 -0.267 0.000 2.362 115 A HA 0.181 4.512 4.320 0.018 0.000 0.276 115 A C 0.966 178.289 177.584 -0.436 0.000 1.153 115 A CA -0.286 51.380 52.037 -0.620 0.000 0.813 115 A CB 0.408 18.689 19.000 -1.198 0.000 1.081 115 A HN 0.105 nan 8.150 nan 0.000 0.507 116 E N 1.534 121.439 120.200 -0.492 0.000 2.371 116 E HA 0.026 4.387 4.350 0.018 0.000 0.194 116 E C 0.087 176.369 176.600 -0.530 0.000 1.012 116 E CA 0.426 56.531 56.400 -0.492 0.000 0.860 116 E CB -0.114 29.215 29.700 -0.618 0.000 0.811 116 E HN 0.747 nan 8.360 nan 0.000 0.502 117 F N -0.386 119.294 119.950 -0.449 0.000 2.380 117 F HA 0.392 4.930 4.527 0.018 0.000 0.321 117 F C 1.000 176.683 175.800 -0.195 0.000 1.103 117 F CA -0.932 56.793 58.000 -0.459 0.000 1.067 117 F CB 0.716 39.479 39.000 -0.396 0.000 1.265 117 F HN -0.364 nan 8.300 nan 0.000 0.517 118 D N 0.460 120.877 120.400 0.028 0.000 2.269 118 D HA 0.228 4.879 4.640 0.018 0.000 0.220 118 D C 0.897 177.086 176.300 -0.186 0.000 0.962 118 D CA 1.132 55.105 54.000 -0.044 0.000 0.884 118 D CB 0.231 41.157 40.800 0.211 0.000 1.023 118 D HN 0.749 nan 8.370 nan 0.000 0.484 119 G N -0.384 108.268 108.800 -0.247 0.000 3.058 119 G HA2 0.542 4.513 3.960 0.018 0.000 0.282 119 G HA3 0.542 4.513 3.960 0.018 0.000 0.282 119 G C -1.512 172.864 174.900 -0.874 0.000 1.248 119 G CA -0.322 44.253 45.100 -0.876 0.000 0.822 119 G HN -0.024 nan 8.290 nan 0.000 0.579 120 V N -0.508 118.685 119.914 -1.201 0.000 2.841 120 V HA 0.584 4.715 4.120 0.018 0.000 0.310 120 V C -0.755 174.932 176.094 -0.677 0.000 1.090 120 V CA -0.701 61.066 62.300 -0.889 0.000 0.930 120 V CB 1.914 33.244 31.823 -0.823 0.000 1.014 120 V HN 0.543 nan 8.190 nan 0.000 0.425 121 V N 2.740 122.299 119.914 -0.592 0.000 2.313 121 V HA 0.564 4.695 4.120 0.018 0.000 0.278 121 V C 0.849 176.809 176.094 -0.225 0.000 1.017 121 V CA -0.325 61.721 62.300 -0.423 0.000 0.823 121 V CB 1.506 32.986 31.823 -0.570 0.000 1.010 121 V HN 1.044 nan 8.190 nan 0.000 0.443 122 G N 5.370 114.107 108.800 -0.105 0.000 2.354 122 G HA2 0.322 4.293 3.960 0.018 0.000 0.266 122 G HA3 0.322 4.293 3.960 0.018 0.000 0.266 122 G C 0.562 175.456 174.900 -0.011 0.000 1.242 122 G CA -0.361 44.733 45.100 -0.009 0.000 0.923 122 G HN 0.544 nan 8.290 nan 0.000 0.476 123 M N 2.864 122.446 119.600 -0.030 0.000 2.383 123 M HA 0.181 4.672 4.480 0.018 0.000 0.247 123 M C 1.363 177.736 176.300 0.121 0.000 1.117 123 M CA -0.588 54.638 55.300 -0.124 0.000 0.995 123 M CB 0.190 32.565 32.600 -0.375 0.000 1.480 123 M HN 0.504 nan 8.290 nan 0.000 0.485 124 G N -0.050 108.862 108.800 0.187 0.000 2.563 124 G HA2 0.458 4.429 3.960 0.018 0.000 0.283 124 G HA3 0.458 4.429 3.960 0.018 0.000 0.283 124 G C -0.683 174.280 174.900 0.104 0.000 1.309 124 G CA -0.514 44.754 45.100 0.279 0.000 1.022 124 G HN 0.130 nan 8.290 nan 0.000 0.501 125 F N -1.025 118.935 119.950 0.016 0.000 2.380 125 F HA 0.307 4.844 4.527 0.018 0.000 0.325 125 F C 1.692 177.499 175.800 0.011 0.000 1.136 125 F CA -0.512 57.476 58.000 -0.021 0.000 1.171 125 F CB 1.317 40.229 39.000 -0.146 0.000 1.230 125 F HN 0.298 nan 8.300 nan 0.000 0.554 126 I N 0.772 121.467 120.570 0.208 0.000 2.335 126 I HA -0.273 3.908 4.170 0.018 0.000 0.251 126 I C 1.739 177.911 176.117 0.093 0.000 1.129 126 I CA 1.421 62.794 61.300 0.122 0.000 1.402 126 I CB -0.053 38.004 38.000 0.095 0.000 1.069 126 I HN 0.685 nan 8.210 nan 0.000 0.424 127 E N 0.479 120.734 120.200 0.093 0.000 2.171 127 E HA -0.262 4.099 4.350 0.018 0.000 0.197 127 E C 1.734 178.352 176.600 0.029 0.000 0.997 127 E CA 1.227 57.646 56.400 0.031 0.000 0.810 127 E CB -0.065 29.618 29.700 -0.029 0.000 0.738 127 E HN 0.595 nan 8.360 nan 0.000 0.467 128 Q N -0.669 119.168 119.800 0.061 0.000 2.247 128 Q HA 0.306 4.658 4.340 0.018 0.000 0.204 128 Q C -0.309 175.723 176.000 0.053 0.000 0.872 128 Q CA -0.064 55.770 55.803 0.052 0.000 0.951 128 Q CB 1.082 29.864 28.738 0.073 0.000 1.099 128 Q HN 0.108 nan 8.270 nan 0.000 0.501 129 A N 1.398 124.253 122.820 0.059 0.000 2.409 129 A HA 0.300 4.632 4.320 0.018 0.000 0.267 129 A C 0.026 177.625 177.584 0.025 0.000 1.127 129 A CA -0.290 51.778 52.037 0.052 0.000 0.795 129 A CB -0.002 19.032 19.000 0.058 0.000 1.061 129 A HN 0.266 nan 8.150 nan 0.000 0.502 130 I N 2.244 122.823 120.570 0.014 0.000 2.533 130 I HA 0.335 4.516 4.170 0.018 0.000 0.284 130 I C 1.462 177.576 176.117 -0.005 0.000 1.109 130 I CA 1.440 62.735 61.300 -0.008 0.000 1.412 130 I CB 0.732 38.712 38.000 -0.032 0.000 1.396 130 I HN 1.023 nan 8.210 nan 0.000 0.543 131 G N 4.939 113.733 108.800 -0.010 0.000 2.148 131 G HA2 -0.359 3.612 3.960 0.018 0.000 0.254 131 G HA3 -0.359 3.612 3.960 0.018 0.000 0.254 131 G C 0.697 175.595 174.900 -0.004 0.000 0.981 131 G CA 0.155 45.248 45.100 -0.011 0.000 0.670 131 G HN 0.697 nan 8.290 nan 0.000 0.528 132 R N -2.352 118.151 120.500 0.004 0.000 3.502 132 R HA -0.186 4.165 4.340 0.018 0.000 0.266 132 R C 1.032 177.340 176.300 0.014 0.000 1.077 132 R CA 1.125 57.232 56.100 0.011 0.000 0.718 132 R CB -2.451 27.853 30.300 0.007 0.000 1.120 132 R HN 1.696 nan 8.270 nan 0.000 0.457 133 V N -2.221 117.702 119.914 0.015 0.000 2.572 133 V HA 0.260 4.391 4.120 0.018 0.000 0.291 133 V C 0.946 177.058 176.094 0.030 0.000 1.039 133 V CA -0.382 61.928 62.300 0.016 0.000 1.055 133 V CB 1.633 33.463 31.823 0.012 0.000 0.969 133 V HN 0.204 nan 8.190 nan 0.000 0.482 134 T N 8.303 122.873 114.554 0.027 0.000 2.831 134 T HA 0.199 4.560 4.350 0.018 0.000 0.291 134 T C -2.111 172.616 174.700 0.045 0.000 0.981 134 T CA 0.066 62.188 62.100 0.036 0.000 1.174 134 T CB 0.245 69.129 68.868 0.026 0.000 0.929 134 T HN 0.758 nan 8.240 nan 0.000 0.532 135 P HA 0.191 nan 4.420 nan 0.000 0.269 135 P C 1.204 178.542 177.300 0.063 0.000 1.215 135 P CA -0.460 62.679 63.100 0.066 0.000 0.780 135 P CB 0.595 32.344 31.700 0.081 0.000 0.898 136 I N 1.143 121.748 120.570 0.059 0.000 2.208 136 I HA -0.282 3.899 4.170 0.018 0.000 0.245 136 I C 1.798 177.960 176.117 0.074 0.000 1.097 136 I CA 1.556 62.887 61.300 0.052 0.000 1.363 136 I CB -0.172 37.851 38.000 0.037 0.000 1.051 136 I HN 0.245 nan 8.210 nan 0.000 0.413 137 F N 1.853 121.776 119.950 -0.046 0.000 2.234 137 F HA -0.225 4.313 4.527 0.018 0.000 0.299 137 F C 1.842 177.646 175.800 0.007 0.000 1.087 137 F CA 1.875 59.851 58.000 -0.040 0.000 1.340 137 F CB -0.320 38.630 39.000 -0.084 0.000 1.031 137 F HN 0.170 nan 8.300 nan 0.000 0.500 138 D N -0.347 120.087 120.400 0.056 0.000 2.117 138 D HA -0.174 4.477 4.640 0.018 0.000 0.198 138 D C 1.814 178.076 176.300 -0.063 0.000 0.982 138 D CA 1.585 55.583 54.000 -0.004 0.000 0.828 138 D CB -0.522 40.308 40.800 0.051 0.000 0.967 138 D HN 0.384 nan 8.370 nan 0.000 0.464 139 N N -0.225 118.449 118.700 -0.042 0.000 2.188 139 N HA -0.021 4.730 4.740 0.018 0.000 0.184 139 N C 1.713 177.171 175.510 -0.086 0.000 1.018 139 N CA 0.436 53.460 53.050 -0.044 0.000 0.858 139 N CB 0.091 38.570 38.487 -0.013 0.000 0.989 139 N HN 0.117 nan 8.380 nan 0.000 0.426 140 I N 0.804 121.289 120.570 -0.142 0.000 2.252 140 I HA -0.207 3.974 4.170 0.018 0.000 0.245 140 I C 1.784 177.753 176.117 -0.246 0.000 1.102 140 I CA 0.668 61.857 61.300 -0.185 0.000 1.385 140 I CB -0.142 37.732 38.000 -0.209 0.000 1.064 140 I HN 0.174 nan 8.210 nan 0.000 0.414 141 I N 0.487 120.835 120.570 -0.369 0.000 2.286 141 I HA -0.245 3.936 4.170 0.018 0.000 0.248 141 I C 2.578 178.610 176.117 -0.141 0.000 1.115 141 I CA 1.485 62.608 61.300 -0.296 0.000 1.392 141 I CB -1.084 36.720 38.000 -0.326 0.000 1.065 141 I HN 0.174 nan 8.210 nan 0.000 0.418 142 S N 0.377 116.014 115.700 -0.105 0.000 2.419 142 S HA -0.192 4.289 4.470 0.018 0.000 0.233 142 S C 1.778 176.349 174.600 -0.048 0.000 1.016 142 S CA 0.930 59.096 58.200 -0.057 0.000 0.974 142 S CB -0.222 62.954 63.200 -0.040 0.000 0.786 142 S HN 0.551 nan 8.310 nan 0.000 0.492 143 Q N 0.157 119.922 119.800 -0.059 0.000 2.369 143 Q HA 0.078 4.429 4.340 0.018 0.000 0.206 143 Q C 1.373 177.352 176.000 -0.035 0.000 0.963 143 Q CA 0.459 56.237 55.803 -0.042 0.000 0.894 143 Q CB -0.230 28.482 28.738 -0.043 0.000 0.965 143 Q HN 0.613 nan 8.270 nan 0.000 0.475 144 G N 1.198 109.971 108.800 -0.044 0.000 2.273 144 G HA2 -0.273 3.698 3.960 0.018 0.000 0.280 144 G HA3 -0.273 3.698 3.960 0.018 0.000 0.280 144 G C 0.682 175.568 174.900 -0.023 0.000 1.047 144 G CA 0.510 45.591 45.100 -0.031 0.000 0.869 144 G HN 0.402 nan 8.290 nan 0.000 0.502 145 V N -3.196 116.700 119.914 -0.030 0.000 3.085 145 V HA 0.491 4.622 4.120 0.018 0.000 0.245 145 V C 1.588 177.678 176.094 -0.007 0.000 1.114 145 V CA 0.433 62.724 62.300 -0.016 0.000 1.108 145 V CB -0.164 31.649 31.823 -0.016 0.000 0.798 145 V HN 0.344 nan 8.190 nan 0.000 0.471 146 L N 1.450 122.663 121.223 -0.016 0.000 2.416 146 L HA 0.235 4.586 4.340 0.018 0.000 0.272 146 L C 1.706 178.594 176.870 0.030 0.000 1.161 146 L CA 0.160 55.009 54.840 0.014 0.000 0.845 146 L CB 0.536 42.603 42.059 0.013 0.000 1.119 146 L HN 0.176 nan 8.230 nan 0.000 0.464 147 K N 1.376 121.805 120.400 0.048 0.000 2.026 147 K HA -0.076 4.255 4.320 0.018 0.000 0.208 147 K C 0.063 176.696 176.600 0.055 0.000 1.048 147 K CA 1.372 57.688 56.287 0.047 0.000 0.929 147 K CB 0.247 32.779 32.500 0.053 0.000 0.713 147 K HN 0.603 nan 8.250 nan 0.000 0.439 148 E N -0.373 119.875 120.200 0.081 0.000 2.369 148 E HA 0.056 4.417 4.350 0.018 0.000 0.270 148 E C -1.335 175.356 176.600 0.151 0.000 0.909 148 E CA -0.556 55.900 56.400 0.093 0.000 0.775 148 E CB 1.671 31.421 29.700 0.084 0.000 1.270 148 E HN -0.067 nan 8.360 nan 0.000 0.445 149 D N 2.179 122.672 120.400 0.156 0.000 2.994 149 D HA 0.137 4.788 4.640 0.018 0.000 0.240 149 D C -1.003 175.502 176.300 0.342 0.000 1.195 149 D CA -0.050 54.106 54.000 0.259 0.000 0.957 149 D CB -0.250 40.658 40.800 0.180 0.000 1.105 149 D HN 0.267 nan 8.370 nan 0.000 0.477 150 V N -1.026 119.097 119.914 0.348 0.000 3.114 150 V HA 0.875 5.006 4.120 0.018 0.000 0.308 150 V C -1.102 175.091 176.094 0.165 0.000 1.168 150 V CA -1.160 61.216 62.300 0.128 0.000 1.015 150 V CB 1.904 33.723 31.823 -0.007 0.000 1.050 150 V HN 0.045 nan 8.190 nan 0.000 0.433 151 F N 0.004 119.884 119.950 -0.116 0.000 2.601 151 F HA 0.949 5.488 4.527 0.019 0.000 0.309 151 F C -0.549 175.235 175.800 -0.027 0.000 1.089 151 F CA -0.744 57.169 58.000 -0.146 0.000 0.940 151 F CB 1.557 40.312 39.000 -0.409 0.000 1.273 151 F HN 0.560 nan 8.300 nan 0.000 0.450 152 S N 1.739 117.521 115.700 0.137 0.000 2.568 152 S HA 0.767 5.248 4.470 0.018 0.000 0.293 152 S C -1.681 172.877 174.600 -0.069 0.000 1.089 152 S CA -0.547 57.684 58.200 0.052 0.000 0.945 152 S CB 1.586 64.868 63.200 0.137 0.000 1.077 152 S HN 0.501 nan 8.310 nan 0.000 0.485 153 F N 2.044 121.760 119.950 -0.390 0.000 2.507 153 F HA 0.478 5.016 4.527 0.018 0.000 0.325 153 F C -0.706 174.699 175.800 -0.659 0.000 1.116 153 F CA -0.747 56.990 58.000 -0.437 0.000 0.930 153 F CB 1.376 40.120 39.000 -0.426 0.000 1.146 153 F HN 0.601 nan 8.300 nan 0.000 0.447 154 Y N 4.520 124.602 120.300 -0.362 0.000 2.331 154 Y HA 0.548 5.109 4.550 0.019 0.000 0.334 154 Y C -2.018 173.886 175.900 0.007 0.000 0.960 154 Y CA -1.290 56.703 58.100 -0.178 0.000 1.130 154 Y CB 0.632 39.089 38.460 -0.006 0.000 1.164 154 Y HN 0.424 nan 8.280 nan 0.000 0.458 155 Y N 4.997 124.865 120.300 -0.721 0.000 2.328 155 Y HA 0.294 4.855 4.550 0.018 0.000 0.333 155 Y C 0.139 175.545 175.900 -0.824 0.000 0.958 155 Y CA -1.608 56.013 58.100 -0.798 0.000 1.167 155 Y CB 1.042 38.957 38.460 -0.908 0.000 1.151 155 Y HN 0.653 nan 8.280 nan 0.000 0.470 156 N N 2.029 120.437 118.700 -0.485 0.000 2.503 156 N HA 0.140 4.891 4.740 0.018 0.000 0.267 156 N C 1.012 176.535 175.510 0.022 0.000 1.214 156 N CA 0.030 52.925 53.050 -0.259 0.000 0.959 156 N CB 0.874 39.330 38.487 -0.052 0.000 1.142 156 N HN 0.613 nan 8.380 nan 0.000 0.455 157 R N 0.119 120.637 120.500 0.030 0.000 2.119 157 R HA 0.026 4.377 4.340 0.018 0.000 0.222 157 R C -0.148 176.182 176.300 0.051 0.000 1.088 157 R CA 0.588 56.717 56.100 0.049 0.000 0.984 157 R CB 0.057 30.373 30.300 0.027 0.000 0.884 157 R HN 0.558 nan 8.270 nan 0.000 0.447 158 D N 1.109 121.539 120.400 0.050 0.000 2.295 158 D HA 0.015 4.666 4.640 0.018 0.000 0.248 158 D C -0.635 175.672 176.300 0.013 0.000 1.154 158 D CA 0.062 54.083 54.000 0.036 0.000 0.857 158 D CB 1.168 41.996 40.800 0.047 0.000 1.117 158 D HN 0.047 nan 8.370 nan 0.000 0.468 159 S N 1.878 117.570 115.700 -0.015 0.000 2.468 159 S HA 0.396 4.877 4.470 0.018 0.000 0.190 159 S C 0.671 175.248 174.600 -0.039 0.000 1.445 159 S CA 0.207 58.372 58.200 -0.058 0.000 1.084 159 S CB -0.061 63.069 63.200 -0.117 0.000 1.175 159 S HN 0.606 nan 8.310 nan 0.000 0.484 160 S N 1.153 116.885 115.700 0.054 0.000 1.587 160 S HA -0.190 4.291 4.470 0.018 0.000 0.247 160 S C -0.053 174.614 174.600 0.112 0.000 0.892 160 S CA 0.104 58.350 58.200 0.076 0.000 1.230 160 S CB -2.291 60.950 63.200 0.069 0.000 1.460 160 S HN 2.086 nan 8.310 nan 0.000 0.519 161 L N 0.546 121.828 121.223 0.099 0.000 2.239 161 L HA 0.212 4.563 4.340 0.018 0.000 0.598 161 L C 1.025 177.966 176.870 0.118 0.000 1.000 161 L CA 1.202 56.114 54.840 0.121 0.000 1.288 161 L CB -1.217 40.947 42.059 0.174 0.000 1.989 161 L HN 1.009 nan 8.230 nan 0.000 0.990 162 G N 2.602 111.440 108.800 0.062 0.000 2.422 162 G HA2 0.438 4.409 3.960 0.018 0.000 0.218 162 G HA3 0.438 4.409 3.960 0.018 0.000 0.218 162 G C 0.912 175.874 174.900 0.104 0.000 1.146 162 G CA 0.817 45.938 45.100 0.035 0.000 0.769 162 G HN 1.747 nan 8.290 nan 0.000 0.547 163 G N -2.183 106.684 108.800 0.111 0.000 2.320 163 G HA2 0.488 4.459 3.960 0.018 0.000 0.296 163 G HA3 0.488 4.459 3.960 0.018 0.000 0.296 163 G C -2.024 172.966 174.900 0.151 0.000 1.306 163 G CA -0.206 44.961 45.100 0.112 0.000 0.836 163 G HN 0.418 nan 8.290 nan 0.000 0.517 164 Q N -0.546 119.338 119.800 0.140 0.000 2.403 164 Q HA 0.510 4.861 4.340 0.018 0.000 0.267 164 Q C -1.738 174.179 176.000 -0.138 0.000 0.991 164 Q CA -0.676 55.149 55.803 0.038 0.000 0.906 164 Q CB 2.149 30.962 28.738 0.125 0.000 1.422 164 Q HN 0.618 nan 8.270 nan 0.000 0.400 165 I N 2.846 123.230 120.570 -0.311 0.000 2.404 165 I HA 0.453 4.634 4.170 0.018 0.000 0.293 165 I C -0.447 175.517 176.117 -0.255 0.000 0.992 165 I CA -1.103 59.880 61.300 -0.529 0.000 1.149 165 I CB 1.975 39.412 38.000 -0.938 0.000 1.315 165 I HN 0.287 nan 8.210 nan 0.000 0.446 166 V N 7.182 127.021 119.914 -0.125 0.000 2.357 166 V HA 0.361 4.492 4.120 0.018 0.000 0.284 166 V C 0.079 176.201 176.094 0.046 0.000 1.018 166 V CA -0.533 61.772 62.300 0.009 0.000 0.841 166 V CB 1.563 33.461 31.823 0.124 0.000 0.991 166 V HN 0.476 nan 8.190 nan 0.000 0.437 167 L N 4.742 126.001 121.223 0.060 0.000 2.265 167 L HA 0.631 4.982 4.340 0.018 0.000 0.288 167 L C 1.259 178.260 176.870 0.218 0.000 1.058 167 L CA 0.327 55.286 54.840 0.197 0.000 0.809 167 L CB 0.951 43.119 42.059 0.181 0.000 1.179 167 L HN 0.931 nan 8.230 nan 0.000 0.429 168 G N 2.086 111.069 108.800 0.305 0.000 2.157 168 G HA2 -0.033 3.938 3.960 0.018 0.000 0.239 168 G HA3 -0.033 3.938 3.960 0.018 0.000 0.239 168 G C 0.228 175.224 174.900 0.159 0.000 0.982 168 G CA -0.113 45.121 45.100 0.224 0.000 0.650 168 G HN 1.218 nan 8.290 nan 0.000 0.527 169 G N -1.821 107.072 108.800 0.155 0.000 2.356 169 G HA2 0.694 4.665 3.960 0.018 0.000 0.281 169 G HA3 0.694 4.665 3.960 0.018 0.000 0.281 169 G C -0.902 174.100 174.900 0.170 0.000 1.246 169 G CA 0.709 45.890 45.100 0.135 0.000 0.889 169 G HN 1.208 nan 8.290 nan 0.000 0.486 170 S N -0.535 115.302 115.700 0.228 0.000 2.595 170 S HA 0.644 5.126 4.470 0.018 0.000 0.281 170 S C -1.900 172.908 174.600 0.346 0.000 1.117 170 S CA -0.496 57.935 58.200 0.385 0.000 0.873 170 S CB 2.118 65.603 63.200 0.475 0.000 1.108 170 S HN 0.673 nan 8.310 nan 0.000 0.477 171 D N 1.868 122.502 120.400 0.390 0.000 2.441 171 D HA 0.389 5.040 4.640 0.018 0.000 0.231 171 D C -1.678 174.570 176.300 -0.087 0.000 1.073 171 D CA -2.242 51.857 54.000 0.165 0.000 0.850 171 D CB 1.464 42.391 40.800 0.212 0.000 1.062 171 D HN 0.069 nan 8.370 nan 0.000 0.524 172 P HA -0.120 nan 4.420 nan 0.000 0.228 172 P C 1.052 177.924 177.300 -0.714 0.000 1.151 172 P CA 0.646 63.249 63.100 -0.829 0.000 0.770 172 P CB 0.518 31.914 31.700 -0.508 0.000 0.786 173 Q N -0.969 118.519 119.800 -0.520 0.000 2.291 173 Q HA -0.128 4.223 4.340 0.018 0.000 0.205 173 Q C 1.179 176.751 176.000 -0.712 0.000 0.970 173 Q CA 1.009 56.463 55.803 -0.583 0.000 0.876 173 Q CB -0.219 28.149 28.738 -0.616 0.000 0.935 173 Q HN 0.602 nan 8.270 nan 0.000 0.455 174 H N -1.506 117.326 119.070 -0.396 0.000 2.594 174 H HA 0.124 4.691 4.556 0.019 0.000 0.279 174 H C -0.345 174.852 175.328 -0.219 0.000 1.042 174 H CA 0.059 55.877 56.048 -0.384 0.000 1.177 174 H CB 0.229 29.685 29.762 -0.510 0.000 1.524 174 H HN 0.190 nan 8.280 nan 0.000 0.537 175 Y N -0.478 119.598 120.300 -0.374 0.000 2.625 175 Y HA 0.554 5.115 4.550 0.019 0.000 0.338 175 Y C -0.894 174.839 175.900 -0.279 0.000 1.123 175 Y CA -1.421 56.472 58.100 -0.344 0.000 1.046 175 Y CB 1.388 39.477 38.460 -0.619 0.000 1.299 175 Y HN 0.008 nan 8.280 nan 0.000 0.464 176 E N 1.218 121.385 120.200 -0.055 0.000 2.393 176 E HA 0.677 5.038 4.350 0.018 0.000 0.273 176 E C 0.040 176.633 176.600 -0.011 0.000 0.918 176 E CA -0.979 55.358 56.400 -0.104 0.000 0.773 176 E CB 2.254 31.898 29.700 -0.094 0.000 1.275 176 E HN 1.550 nan 8.360 nan 0.000 0.451 177 G N 1.579 110.356 108.800 -0.037 0.000 2.598 177 G HA2 -0.235 3.736 3.960 0.018 0.000 0.244 177 G HA3 -0.235 3.736 3.960 0.018 0.000 0.244 177 G C -0.827 174.049 174.900 -0.041 0.000 1.302 177 G CA -0.168 44.922 45.100 -0.017 0.000 0.903 177 G HN 0.667 nan 8.290 nan 0.000 0.575 178 N N -0.489 118.156 118.700 -0.092 0.000 2.430 178 N HA 0.619 5.370 4.740 0.018 0.000 0.298 178 N C -0.401 174.882 175.510 -0.378 0.000 1.130 178 N CA -0.490 52.449 53.050 -0.186 0.000 0.894 178 N CB 1.022 39.409 38.487 -0.166 0.000 1.209 178 N HN 0.292 nan 8.380 nan 0.000 0.503 179 F N 0.754 120.516 119.950 -0.313 0.000 2.518 179 F HA 0.088 4.626 4.527 0.018 0.000 0.359 179 F C 0.823 176.222 175.800 -0.669 0.000 1.118 179 F CA 0.390 58.083 58.000 -0.511 0.000 1.287 179 F CB 0.285 38.858 39.000 -0.710 0.000 1.132 179 F HN 0.315 nan 8.300 nan 0.000 0.587 180 H N 2.275 121.298 119.070 -0.077 0.000 2.587 180 H HA 0.336 4.903 4.556 0.018 0.000 0.325 180 H C -1.226 174.030 175.328 -0.120 0.000 1.012 180 H CA -0.593 55.457 56.048 0.004 0.000 1.213 180 H CB 0.658 30.508 29.762 0.146 0.000 1.431 180 H HN 0.424 nan 8.280 nan 0.000 0.492 181 Y N 2.673 123.073 120.300 0.168 0.000 2.334 181 Y HA 0.408 4.969 4.550 0.018 0.000 0.328 181 Y C -0.173 175.768 175.900 0.069 0.000 1.130 181 Y CA -0.793 57.330 58.100 0.039 0.000 1.163 181 Y CB 0.896 39.344 38.460 -0.021 0.000 1.207 181 Y HN 0.431 nan 8.280 nan 0.000 0.471 182 I N 2.502 123.169 120.570 0.163 0.000 2.447 182 I HA 0.262 4.443 4.170 0.018 0.000 0.287 182 I C -0.644 175.532 176.117 0.099 0.000 1.023 182 I CA -0.572 60.805 61.300 0.129 0.000 1.083 182 I CB 1.490 39.563 38.000 0.122 0.000 1.245 182 I HN 0.578 nan 8.210 nan 0.000 0.434 183 N N 5.341 124.094 118.700 0.088 0.000 2.508 183 N HA 0.378 5.129 4.740 0.018 0.000 0.264 183 N C -0.731 174.813 175.510 0.056 0.000 1.216 183 N CA -0.586 52.502 53.050 0.063 0.000 0.943 183 N CB 0.693 39.204 38.487 0.040 0.000 1.113 183 N HN 0.405 nan 8.380 nan 0.000 0.447 184 L N 2.555 123.807 121.223 0.048 0.000 2.456 184 L HA 0.045 4.396 4.340 0.018 0.000 0.272 184 L C 1.525 178.386 176.870 -0.015 0.000 1.189 184 L CA -0.124 54.730 54.840 0.023 0.000 0.846 184 L CB 0.472 42.509 42.059 -0.037 0.000 1.111 184 L HN 0.643 nan 8.230 nan 0.000 0.475 185 I N 1.689 122.250 120.570 -0.015 0.000 2.208 185 I HA -0.240 3.941 4.170 0.018 0.000 0.245 185 I C 0.816 176.896 176.117 -0.061 0.000 1.097 185 I CA 1.662 62.947 61.300 -0.025 0.000 1.363 185 I CB -0.204 37.788 38.000 -0.014 0.000 1.051 185 I HN 0.673 nan 8.210 nan 0.000 0.413 186 K N -1.226 119.109 120.400 -0.108 0.000 2.551 186 K HA 0.441 4.772 4.320 0.018 0.000 0.269 186 K C -0.790 175.628 176.600 -0.302 0.000 0.949 186 K CA -0.829 55.360 56.287 -0.163 0.000 0.849 186 K CB 1.084 33.500 32.500 -0.140 0.000 1.411 186 K HN -0.307 nan 8.250 nan 0.000 0.432 187 T N 0.366 114.702 114.554 -0.363 0.000 2.860 187 T HA 0.399 4.760 4.350 0.018 0.000 0.299 187 T C 1.169 175.387 174.700 -0.803 0.000 1.045 187 T CA 1.004 62.703 62.100 -0.670 0.000 1.071 187 T CB 0.809 69.421 68.868 -0.427 0.000 0.985 187 T HN 1.031 nan 8.240 nan 0.000 0.537 188 G N -0.239 107.655 108.800 -1.509 0.000 2.238 188 G HA2 -0.127 3.844 3.960 0.018 0.000 0.217 188 G HA3 -0.127 3.844 3.960 0.018 0.000 0.217 188 G C -0.020 174.515 174.900 -0.608 0.000 0.996 188 G CA 0.017 44.601 45.100 -0.861 0.000 0.632 188 G HN 1.099 nan 8.290 nan 0.000 0.503 189 V N 0.169 119.655 119.914 -0.713 0.000 2.817 189 V HA 0.646 4.777 4.120 0.018 0.000 0.303 189 V C -1.043 174.977 176.094 -0.124 0.000 1.151 189 V CA -1.067 61.107 62.300 -0.209 0.000 0.929 189 V CB 1.153 32.930 31.823 -0.078 0.000 1.030 189 V HN 0.426 nan 8.190 nan 0.000 0.427 190 W N 5.347 126.806 121.300 0.264 0.000 1.371 190 W HA 0.452 5.122 4.660 0.017 0.000 0.482 190 W C 0.521 177.129 176.519 0.149 0.000 0.640 190 W CA 0.024 57.529 57.345 0.266 0.000 2.164 190 W CB 0.119 29.755 29.460 0.294 0.000 1.613 190 W HN 0.593 nan 8.180 nan 0.000 0.212 191 Q N 2.666 122.609 119.800 0.238 0.000 2.356 191 Q HA 0.601 4.952 4.340 0.018 0.000 0.270 191 Q C -0.467 175.596 176.000 0.104 0.000 1.058 191 Q CA -0.806 55.086 55.803 0.149 0.000 0.802 191 Q CB 1.805 30.596 28.738 0.089 0.000 1.303 191 Q HN 0.440 nan 8.270 nan 0.000 0.444 192 I N -0.750 119.874 120.570 0.090 0.000 3.002 192 I HA 0.581 4.762 4.170 0.018 0.000 0.310 192 I C -0.823 175.322 176.117 0.047 0.000 1.087 192 I CA -1.292 60.048 61.300 0.066 0.000 1.017 192 I CB 2.014 40.059 38.000 0.074 0.000 1.226 192 I HN 0.483 nan 8.210 nan 0.000 0.443 193 Q N 3.014 122.838 119.800 0.039 0.000 2.314 193 Q HA 0.420 4.771 4.340 0.018 0.000 0.258 193 Q C -0.962 175.050 176.000 0.020 0.000 0.954 193 Q CA 0.199 56.019 55.803 0.028 0.000 0.890 193 Q CB 1.159 29.910 28.738 0.022 0.000 1.210 193 Q HN 0.751 nan 8.270 nan 0.000 0.410 194 M N 3.927 123.526 119.600 -0.002 0.000 2.311 194 M HA 0.361 4.852 4.480 0.018 0.000 0.325 194 M C -0.500 175.770 176.300 -0.050 0.000 1.061 194 M CA -0.072 55.210 55.300 -0.030 0.000 0.957 194 M CB 1.128 33.666 32.600 -0.102 0.000 1.646 194 M HN 0.618 nan 8.290 nan 0.000 0.434 195 K N 2.925 123.281 120.400 -0.072 0.000 2.387 195 K HA 0.411 4.742 4.320 0.018 0.000 0.198 195 K C 0.005 176.498 176.600 -0.178 0.000 1.022 195 K CA 0.037 56.215 56.287 -0.181 0.000 1.128 195 K CB 0.721 32.988 32.500 -0.388 0.000 0.853 195 K HN 0.913 nan 8.250 nan 0.000 0.523 196 G N 0.245 108.985 108.800 -0.100 0.000 2.368 196 G HA2 0.147 4.118 3.960 0.018 0.000 0.301 196 G HA3 0.147 4.118 3.960 0.018 0.000 0.301 196 G C -1.764 173.053 174.900 -0.138 0.000 1.640 196 G CA -0.891 44.154 45.100 -0.092 0.000 0.941 196 G HN -0.109 nan 8.290 nan 0.000 0.695 197 V N 1.193 120.980 119.914 -0.212 0.000 2.409 197 V HA 0.658 4.789 4.120 0.018 0.000 0.290 197 V C 0.140 176.079 176.094 -0.258 0.000 1.017 197 V CA -0.731 61.344 62.300 -0.375 0.000 0.841 197 V CB 1.489 32.964 31.823 -0.580 0.000 1.003 197 V HN 0.848 nan 8.190 nan 0.000 0.426 198 S N 3.648 119.188 115.700 -0.267 0.000 2.489 198 S HA 0.644 5.125 4.470 0.018 0.000 0.291 198 S C -0.245 174.243 174.600 -0.186 0.000 1.151 198 S CA -0.602 57.496 58.200 -0.169 0.000 1.082 198 S CB 1.913 65.045 63.200 -0.114 0.000 1.019 198 S HN 0.446 nan 8.310 nan 0.000 0.492 199 V N 3.483 123.327 119.914 -0.118 0.000 2.293 199 V HA 0.681 4.812 4.120 0.018 0.000 0.275 199 V C 0.952 177.017 176.094 -0.048 0.000 1.021 199 V CA 0.423 62.669 62.300 -0.090 0.000 0.815 199 V CB -0.163 31.618 31.823 -0.069 0.000 1.025 199 V HN 1.254 nan 8.190 nan 0.000 0.448 200 G N 4.669 113.448 108.800 -0.034 0.000 2.514 200 G HA2 -0.321 3.650 3.960 0.018 0.000 0.265 200 G HA3 -0.321 3.650 3.960 0.018 0.000 0.265 200 G C 1.097 175.982 174.900 -0.026 0.000 1.150 200 G CA 0.690 45.781 45.100 -0.016 0.000 0.959 200 G HN 0.838 nan 8.290 nan 0.000 0.556 201 S N 0.070 115.759 115.700 -0.019 0.000 2.348 201 S HA 0.169 4.650 4.470 0.018 0.000 0.219 201 S C 1.820 176.406 174.600 -0.023 0.000 1.033 201 S CA 1.695 59.884 58.200 -0.019 0.000 0.974 201 S CB -0.800 62.393 63.200 -0.013 0.000 0.868 201 S HN 2.104 nan 8.310 nan 0.000 0.459 202 S N 1.034 116.722 115.700 -0.021 0.000 2.592 202 S HA 0.320 4.802 4.470 0.018 0.000 0.271 202 S C -0.176 174.406 174.600 -0.030 0.000 1.326 202 S CA -0.476 57.712 58.200 -0.020 0.000 1.024 202 S CB 0.973 64.164 63.200 -0.014 0.000 0.921 202 S HN 0.271 nan 8.310 nan 0.000 0.527 203 T N 3.529 118.067 114.554 -0.026 0.000 2.776 203 T HA 0.262 4.623 4.350 0.018 0.000 0.292 203 T C 1.090 175.774 174.700 -0.027 0.000 0.921 203 T CA -0.350 61.729 62.100 -0.035 0.000 1.038 203 T CB -0.336 68.516 68.868 -0.026 0.000 0.910 203 T HN 0.547 nan 8.240 nan 0.000 0.536 204 L N 3.018 124.223 121.223 -0.031 0.000 2.249 204 L HA 0.304 4.655 4.340 0.018 0.000 0.207 204 L C 0.589 177.464 176.870 0.009 0.000 1.090 204 L CA 0.816 55.650 54.840 -0.011 0.000 0.802 204 L CB -0.122 41.931 42.059 -0.011 0.000 0.947 204 L HN 0.418 nan 8.230 nan 0.000 0.453 205 L N -2.274 118.954 121.223 0.007 0.000 2.283 205 L HA 0.296 4.647 4.340 0.018 0.000 0.259 205 L C 0.441 177.330 176.870 0.031 0.000 1.027 205 L CA -0.903 53.974 54.840 0.062 0.000 0.828 205 L CB 2.210 44.367 42.059 0.164 0.000 1.380 205 L HN -0.101 nan 8.230 nan 0.000 0.425 206 c N 1.826 120.483 118.600 0.096 0.000 4.235 206 c HA -0.132 4.449 4.570 0.018 0.000 0.301 206 c C 0.834 174.926 174.090 0.004 0.000 1.409 206 c CA 0.248 56.615 56.329 0.063 0.000 2.024 206 c CB -2.158 40.340 42.510 -0.020 0.000 1.286 206 c HN 0.800 nan 8.230 nan 0.000 0.746 207 E N 0.689 120.896 120.200 0.012 0.000 2.289 207 E HA 0.393 4.754 4.350 0.018 0.000 0.278 207 E C 0.624 177.223 176.600 -0.001 0.000 1.032 207 E CA 0.328 56.724 56.400 -0.007 0.000 0.854 207 E CB 0.492 30.191 29.700 -0.001 0.000 1.046 207 E HN 0.604 nan 8.360 nan 0.000 0.409 208 D N 1.318 121.707 120.400 -0.018 0.000 3.059 208 D HA -0.123 4.528 4.640 0.018 0.000 0.208 208 D C 0.584 176.878 176.300 -0.010 0.000 1.079 208 D CA 1.279 55.272 54.000 -0.013 0.000 0.986 208 D CB -1.693 39.107 40.800 -0.000 0.000 1.090 208 D HN 1.044 nan 8.370 nan 0.000 0.428 209 G N -0.435 108.355 108.800 -0.017 0.000 2.712 209 G HA2 0.205 4.177 3.960 0.018 0.000 0.686 209 G HA3 0.205 4.177 3.960 0.018 0.000 0.686 209 G C 0.160 175.079 174.900 0.031 0.000 1.321 209 G CA 0.045 45.139 45.100 -0.010 0.000 0.813 209 G HN 1.435 nan 8.290 nan 0.000 0.599 210 c N -0.520 118.106 118.600 0.043 0.000 3.249 210 c HA 0.833 5.415 4.570 0.018 0.000 0.350 210 c C -0.291 173.859 174.090 0.099 0.000 1.431 210 c CA -1.271 55.123 56.329 0.107 0.000 1.209 210 c CB 0.740 43.380 42.510 0.215 0.000 1.546 210 c HN 1.239 nan 8.230 nan 0.000 0.450 211 L N 1.562 122.882 121.223 0.162 0.000 2.334 211 L HA 0.771 5.122 4.340 0.018 0.000 0.275 211 L C 0.293 177.270 176.870 0.178 0.000 1.036 211 L CA -0.418 54.502 54.840 0.134 0.000 0.807 211 L CB 1.577 43.706 42.059 0.115 0.000 1.231 211 L HN 1.082 nan 8.230 nan 0.000 0.438 212 A N 3.054 125.936 122.820 0.103 0.000 2.411 212 A HA 0.583 4.914 4.320 0.018 0.000 0.285 212 A C -1.174 176.457 177.584 0.077 0.000 1.129 212 A CA -0.428 51.655 52.037 0.077 0.000 0.736 212 A CB 1.199 20.160 19.000 -0.065 0.000 1.186 212 A HN 0.554 nan 8.150 nan 0.000 0.445 213 L N 3.698 124.987 121.223 0.110 0.000 2.281 213 L HA 0.500 4.852 4.340 0.018 0.000 0.285 213 L C -0.432 176.503 176.870 0.107 0.000 1.074 213 L CA 0.074 54.993 54.840 0.133 0.000 0.817 213 L CB 1.341 43.485 42.059 0.142 0.000 1.168 213 L HN 0.423 nan 8.230 nan 0.000 0.434 214 V N 4.776 124.788 119.914 0.162 0.000 2.322 214 V HA 0.245 4.376 4.120 0.018 0.000 0.258 214 V C -0.345 175.845 176.094 0.159 0.000 1.074 214 V CA -0.419 61.972 62.300 0.151 0.000 0.909 214 V CB 0.581 32.525 31.823 0.200 0.000 1.090 214 V HN 0.675 nan 8.190 nan 0.000 0.486 215 D N 3.482 123.931 120.400 0.080 0.000 2.461 215 D HA 0.213 4.864 4.640 0.018 0.000 0.240 215 D C 1.375 177.662 176.300 -0.022 0.000 1.094 215 D CA -0.119 53.903 54.000 0.037 0.000 0.868 215 D CB 1.901 42.754 40.800 0.089 0.000 1.062 215 D HN 0.583 nan 8.370 nan 0.000 0.530 216 T N -0.179 114.263 114.554 -0.187 0.000 2.995 216 T HA 0.010 4.371 4.350 0.018 0.000 0.269 216 T C 1.688 176.410 174.700 0.037 0.000 1.091 216 T CA 0.728 62.682 62.100 -0.243 0.000 1.128 216 T CB 0.053 68.368 68.868 -0.921 0.000 0.891 216 T HN 0.296 nan 8.240 nan 0.000 0.492 217 G N 0.631 109.434 108.800 0.004 0.000 2.985 217 G HA2 0.512 4.483 3.960 0.018 0.000 0.209 217 G HA3 0.512 4.483 3.960 0.018 0.000 0.209 217 G C 0.453 175.378 174.900 0.041 0.000 1.165 217 G CA 0.043 45.149 45.100 0.009 0.000 0.776 217 G HN 0.822 nan 8.290 nan 0.000 0.541 218 A N 0.050 122.920 122.820 0.082 0.000 2.301 218 A HA 0.654 4.985 4.320 0.018 0.000 0.312 218 A C 1.300 178.935 177.584 0.085 0.000 1.182 218 A CA -0.122 51.974 52.037 0.098 0.000 0.826 218 A CB 1.191 20.274 19.000 0.137 0.000 1.134 218 A HN 0.087 nan 8.150 nan 0.000 0.501 219 S N 0.826 116.507 115.700 -0.031 0.000 2.387 219 S HA 0.035 4.516 4.470 0.018 0.000 0.226 219 S C 0.298 174.834 174.600 -0.107 0.000 1.026 219 S CA 1.149 59.244 58.200 -0.174 0.000 0.972 219 S CB -0.279 62.579 63.200 -0.570 0.000 0.814 219 S HN 0.714 nan 8.310 nan 0.000 0.477 220 Y N -0.361 120.001 120.300 0.104 0.000 2.654 220 Y HA 0.551 5.112 4.550 0.018 0.000 0.327 220 Y C 0.064 176.039 175.900 0.125 0.000 1.122 220 Y CA -1.495 56.647 58.100 0.070 0.000 1.227 220 Y CB 0.821 39.173 38.460 -0.178 0.000 1.370 220 Y HN -0.063 nan 8.280 nan 0.000 0.528 221 I N 1.722 122.498 120.570 0.344 0.000 2.395 221 I HA 0.188 4.369 4.170 0.018 0.000 0.289 221 I C -0.291 176.032 176.117 0.344 0.000 1.023 221 I CA 0.154 61.620 61.300 0.277 0.000 1.350 221 I CB 0.869 39.018 38.000 0.248 0.000 1.409 221 I HN 0.538 nan 8.210 nan 0.000 0.507 222 S N 4.331 120.231 115.700 0.333 0.000 2.568 222 S HA 0.924 5.405 4.470 0.018 0.000 0.293 222 S C -0.491 174.144 174.600 0.058 0.000 1.089 222 S CA -0.670 57.696 58.200 0.276 0.000 0.945 222 S CB 2.175 65.559 63.200 0.307 0.000 1.077 222 S HN 0.776 nan 8.310 nan 0.000 0.485 223 G N 0.641 109.262 108.800 -0.298 0.000 2.798 223 G HA2 0.642 4.613 3.960 0.018 0.000 0.286 223 G HA3 0.642 4.613 3.960 0.018 0.000 0.286 223 G C -0.337 174.235 174.900 -0.547 0.000 1.389 223 G CA -0.464 44.058 45.100 -0.962 0.000 0.894 223 G HN 1.362 nan 8.290 nan 0.000 0.488 224 S N -0.961 114.405 115.700 -0.557 0.000 2.580 224 S HA 0.162 4.643 4.470 0.018 0.000 0.266 224 S C 1.451 175.926 174.600 -0.208 0.000 1.354 224 S CA 0.760 58.794 58.200 -0.278 0.000 1.008 224 S CB 0.916 63.990 63.200 -0.210 0.000 0.898 224 S HN 0.539 nan 8.310 nan 0.000 0.555 225 T N 2.167 116.657 114.554 -0.107 0.000 2.720 225 T HA -0.152 4.209 4.350 0.018 0.000 0.268 225 T C 2.228 176.898 174.700 -0.049 0.000 1.037 225 T CA 1.986 64.057 62.100 -0.048 0.000 1.144 225 T CB -0.888 67.971 68.868 -0.015 0.000 0.864 225 T HN 0.898 nan 8.240 nan 0.000 0.444 226 S N 1.341 117.007 115.700 -0.058 0.000 2.382 226 S HA -0.080 4.401 4.470 0.018 0.000 0.228 226 S C 2.342 176.912 174.600 -0.050 0.000 1.027 226 S CA 1.232 59.409 58.200 -0.039 0.000 0.991 226 S CB -0.534 62.651 63.200 -0.025 0.000 0.823 226 S HN 0.377 nan 8.310 nan 0.000 0.469 227 S N 1.776 117.410 115.700 -0.110 0.000 2.371 227 S HA 0.116 4.597 4.470 0.018 0.000 0.224 227 S C 1.827 176.362 174.600 -0.108 0.000 1.029 227 S CA 0.966 59.105 58.200 -0.101 0.000 0.978 227 S CB -0.371 62.657 63.200 -0.287 0.000 0.833 227 S HN 0.372 nan 8.310 nan 0.000 0.466 228 I N 2.577 123.034 120.570 -0.189 0.000 2.315 228 I HA -0.149 4.032 4.170 0.018 0.000 0.248 228 I C 2.644 178.645 176.117 -0.193 0.000 1.117 228 I CA 1.288 62.473 61.300 -0.192 0.000 1.404 228 I CB -1.530 36.357 38.000 -0.188 0.000 1.071 228 I HN 0.543 nan 8.210 nan 0.000 0.419 229 E N 1.426 121.575 120.200 -0.086 0.000 2.153 229 E HA -0.229 4.132 4.350 0.018 0.000 0.194 229 E C 1.934 178.515 176.600 -0.032 0.000 0.988 229 E CA 1.079 57.463 56.400 -0.026 0.000 0.811 229 E CB -0.264 29.465 29.700 0.048 0.000 0.746 229 E HN 0.441 nan 8.360 nan 0.000 0.466 230 K N 0.361 120.745 120.400 -0.026 0.000 2.062 230 K HA -0.060 4.271 4.320 0.018 0.000 0.205 230 K C 2.219 178.807 176.600 -0.019 0.000 1.051 230 K CA 0.977 57.259 56.287 -0.007 0.000 0.941 230 K CB -0.172 32.336 32.500 0.015 0.000 0.719 230 K HN 0.060 nan 8.250 nan 0.000 0.440 231 L N 0.991 122.194 121.223 -0.032 0.000 2.012 231 L HA -0.170 4.181 4.340 0.018 0.000 0.210 231 L C 2.073 178.888 176.870 -0.092 0.000 1.073 231 L CA 1.708 56.523 54.840 -0.043 0.000 0.748 231 L CB -0.223 41.826 42.059 -0.016 0.000 0.891 231 L HN 0.170 nan 8.230 nan 0.000 0.431 232 M N -0.874 118.622 119.600 -0.172 0.000 2.229 232 M HA -0.166 4.325 4.480 0.018 0.000 0.264 232 M C 2.185 178.458 176.300 -0.044 0.000 1.063 232 M CA 1.387 56.577 55.300 -0.184 0.000 1.114 232 M CB -1.190 31.121 32.600 -0.483 0.000 1.387 232 M HN 0.467 nan 8.290 nan 0.000 0.420 233 E N 0.535 120.721 120.200 -0.022 0.000 2.051 233 E HA -0.156 4.205 4.350 0.018 0.000 0.192 233 E C 1.990 178.596 176.600 0.010 0.000 0.991 233 E CA 1.426 57.833 56.400 0.012 0.000 0.799 233 E CB 0.122 29.829 29.700 0.012 0.000 0.748 233 E HN 0.427 nan 8.360 nan 0.000 0.449 234 A N 0.888 123.707 122.820 -0.002 0.000 1.933 234 A HA -0.120 4.211 4.320 0.018 0.000 0.218 234 A C 2.156 179.747 177.584 0.011 0.000 1.175 234 A CA 1.033 53.071 52.037 0.001 0.000 0.628 234 A CB -0.486 18.509 19.000 -0.009 0.000 0.814 234 A HN 0.310 nan 8.150 nan 0.000 0.444 235 L N -1.610 119.619 121.223 0.011 0.000 2.313 235 L HA 0.134 4.486 4.340 0.018 0.000 0.214 235 L C 1.741 178.644 176.870 0.054 0.000 1.119 235 L CA 0.633 55.498 54.840 0.042 0.000 0.809 235 L CB -0.379 41.710 42.059 0.049 0.000 0.933 235 L HN 0.596 nan 8.230 nan 0.000 0.449 236 G N 0.310 109.137 108.800 0.046 0.000 2.137 236 G HA2 -0.232 3.739 3.960 0.018 0.000 0.237 236 G HA3 -0.232 3.739 3.960 0.018 0.000 0.237 236 G C 0.274 175.220 174.900 0.078 0.000 1.002 236 G CA 0.038 45.171 45.100 0.055 0.000 0.702 236 G HN 0.501 nan 8.290 nan 0.000 0.515 237 A N -0.257 122.621 122.820 0.097 0.000 2.340 237 A HA 0.699 5.030 4.320 0.018 0.000 0.268 237 A C 0.524 178.238 177.584 0.217 0.000 1.100 237 A CA 0.292 52.423 52.037 0.157 0.000 0.803 237 A CB 0.686 19.791 19.000 0.174 0.000 1.043 237 A HN 0.572 nan 8.150 nan 0.000 0.488 238 K N 1.800 122.318 120.400 0.198 0.000 2.183 238 K HA 0.247 4.578 4.320 0.018 0.000 0.274 238 K C -0.293 176.351 176.600 0.073 0.000 1.009 238 K CA -0.502 55.866 56.287 0.134 0.000 0.888 238 K CB 0.739 33.276 32.500 0.063 0.000 1.078 238 K HN 0.687 nan 8.250 nan 0.000 0.459 239 K N 4.704 125.062 120.400 -0.071 0.000 2.297 239 K HA 0.130 4.461 4.320 0.018 0.000 0.286 239 K C -0.424 175.990 176.600 -0.309 0.000 1.053 239 K CA -0.160 55.825 56.287 -0.502 0.000 0.940 239 K CB 0.657 32.891 32.500 -0.444 0.000 1.019 239 K HN 0.594 nan 8.250 nan 0.000 0.475 243 F N 0.425 120.359 119.950 -0.026 0.000 2.712 243 F HA 0.356 4.893 4.527 0.018 0.000 0.297 243 F C 0.656 176.497 175.800 0.068 0.000 1.114 243 F CA -0.207 57.808 58.000 0.025 0.000 1.305 243 F CB 0.099 39.145 39.000 0.078 0.000 1.086 243 F HN 0.218 nan 8.300 nan 0.000 0.599 244 D N -1.436 119.061 120.400 0.163 0.000 2.621 244 D HA 0.251 4.902 4.640 0.018 0.000 0.255 244 D C -1.335 174.929 176.300 -0.060 0.000 1.122 244 D CA -0.680 53.412 54.000 0.153 0.000 1.096 244 D CB 0.741 41.643 40.800 0.171 0.000 1.282 244 D HN -0.028 nan 8.370 nan 0.000 0.619 245 Y N -1.204 119.141 120.300 0.075 0.000 2.468 245 Y HA 0.499 5.060 4.550 0.019 0.000 0.342 245 Y C 0.186 176.124 175.900 0.063 0.000 1.021 245 Y CA -0.842 57.294 58.100 0.060 0.000 1.079 245 Y CB 2.260 40.756 38.460 0.060 0.000 1.226 245 Y HN 0.411 nan 8.280 nan 0.000 0.460 246 V N 0.564 120.599 119.914 0.203 0.000 3.040 246 V HA 0.896 5.027 4.120 0.018 0.000 0.312 246 V C -1.577 174.600 176.094 0.139 0.000 1.115 246 V CA -0.894 61.492 62.300 0.144 0.000 0.998 246 V CB 1.599 33.473 31.823 0.086 0.000 1.042 246 V HN 0.561 nan 8.190 nan 0.000 0.433 247 V N 1.199 121.181 119.914 0.113 0.000 3.078 247 V HA 0.576 4.707 4.120 0.018 0.000 0.311 247 V C -0.206 175.929 176.094 0.068 0.000 1.138 247 V CA -0.965 61.390 62.300 0.093 0.000 1.007 247 V CB 2.455 34.337 31.823 0.099 0.000 1.045 247 V HN 1.065 nan 8.190 nan 0.000 0.432 248 K N 2.460 122.892 120.400 0.054 0.000 2.412 248 K HA 0.158 4.489 4.320 0.018 0.000 0.281 248 K C 0.931 177.553 176.600 0.037 0.000 1.027 248 K CA -0.043 56.268 56.287 0.041 0.000 0.989 248 K CB 0.498 33.017 32.500 0.033 0.000 0.935 248 K HN 0.814 nan 8.250 nan 0.000 0.475 249 c N 2.498 121.119 118.600 0.034 0.000 2.413 249 c HA -0.154 4.427 4.570 0.018 0.000 0.277 249 c C 2.327 176.428 174.090 0.019 0.000 1.265 249 c CA 1.101 57.448 56.329 0.030 0.000 1.752 249 c CB -1.123 41.405 42.510 0.030 0.000 1.998 249 c HN 0.960 nan 8.230 nan 0.000 0.489 250 N N 1.591 120.301 118.700 0.017 0.000 2.223 250 N HA -0.175 4.576 4.740 0.018 0.000 0.185 250 N C 1.176 176.691 175.510 0.009 0.000 1.016 250 N CA 1.489 54.545 53.050 0.011 0.000 0.863 250 N CB -0.731 37.763 38.487 0.011 0.000 0.983 250 N HN 0.644 nan 8.380 nan 0.000 0.429 251 E N 0.017 120.226 120.200 0.015 0.000 2.371 251 E HA 0.063 4.424 4.350 0.018 0.000 0.194 251 E C 1.948 178.554 176.600 0.010 0.000 1.012 251 E CA 0.355 56.765 56.400 0.016 0.000 0.860 251 E CB -0.156 29.560 29.700 0.027 0.000 0.811 251 E HN 0.546 nan 8.360 nan 0.000 0.502 252 G N 2.827 111.629 108.800 0.003 0.000 2.491 252 G HA2 -0.242 3.729 3.960 0.018 0.000 0.218 252 G HA3 -0.242 3.729 3.960 0.018 0.000 0.218 252 G C -0.776 174.089 174.900 -0.058 0.000 1.180 252 G CA 0.658 45.744 45.100 -0.023 0.000 0.774 252 G HN 0.250 nan 8.290 nan 0.000 0.562 253 P HA -0.043 nan 4.420 nan 0.000 0.222 253 P C 2.051 179.328 177.300 -0.038 0.000 1.147 253 P CA 1.908 64.975 63.100 -0.054 0.000 0.790 253 P CB -0.245 31.434 31.700 -0.036 0.000 0.780 254 T N -4.167 110.376 114.554 -0.018 0.000 3.113 254 T HA 0.044 4.405 4.350 0.018 0.000 0.256 254 T C 0.734 175.440 174.700 0.010 0.000 1.131 254 T CA 0.072 62.170 62.100 -0.002 0.000 1.074 254 T CB -0.696 68.175 68.868 0.006 0.000 0.944 254 T HN -0.225 nan 8.240 nan 0.000 0.516 255 L N 3.436 124.665 121.223 0.010 0.000 2.461 255 L HA 0.385 4.736 4.340 0.018 0.000 0.272 255 L C -1.659 175.259 176.870 0.081 0.000 1.197 255 L CA -2.191 52.685 54.840 0.061 0.000 0.836 255 L CB -0.102 42.014 42.059 0.095 0.000 1.105 255 L HN 0.177 nan 8.230 nan 0.000 0.477 256 P HA 0.143 nan 4.420 nan 0.000 0.276 256 P C -0.938 176.461 177.300 0.164 0.000 1.252 256 P CA -0.662 62.496 63.100 0.097 0.000 0.802 256 P CB 0.638 32.374 31.700 0.060 0.000 1.035 257 D N 0.298 120.762 120.400 0.107 0.000 2.372 257 D HA 0.267 4.919 4.640 0.018 0.000 0.243 257 D C 0.187 176.522 176.300 0.059 0.000 1.121 257 D CA 0.415 54.491 54.000 0.125 0.000 0.898 257 D CB 0.289 41.126 40.800 0.061 0.000 1.202 257 D HN 0.233 nan 8.370 nan 0.000 0.428 258 I N 1.100 121.694 120.570 0.040 0.000 2.389 258 I HA 0.174 4.355 4.170 0.018 0.000 0.288 258 I C -0.196 175.782 176.117 -0.232 0.000 0.999 258 I CA -0.463 60.724 61.300 -0.188 0.000 1.129 258 I CB 1.462 39.261 38.000 -0.335 0.000 1.288 258 I HN 0.010 nan 8.210 nan 0.000 0.444 259 S N 5.852 121.340 115.700 -0.354 0.000 2.454 259 S HA 0.630 5.111 4.470 0.018 0.000 0.306 259 S C -0.741 173.584 174.600 -0.457 0.000 1.100 259 S CA -0.452 57.600 58.200 -0.247 0.000 1.087 259 S CB 0.887 64.014 63.200 -0.121 0.000 1.019 259 S HN 0.268 nan 8.310 nan 0.000 0.480 260 F N 1.837 121.802 119.950 0.026 0.000 2.402 260 F HA 0.299 4.837 4.527 0.019 0.000 0.355 260 F C 0.527 176.358 175.800 0.052 0.000 1.123 260 F CA -0.744 57.233 58.000 -0.039 0.000 1.021 260 F CB 0.800 39.746 39.000 -0.089 0.000 1.160 260 F HN 0.634 nan 8.300 nan 0.000 0.451 261 H N 4.847 123.950 119.070 0.055 0.000 2.846 261 H HA 0.569 5.136 4.556 0.018 0.000 0.278 261 H C -1.111 174.261 175.328 0.073 0.000 1.117 261 H CA -0.317 55.761 56.048 0.050 0.000 1.406 261 H CB 0.401 30.153 29.762 -0.017 0.000 1.445 261 H HN 0.560 nan 8.280 nan 0.000 0.469 262 L N 4.267 125.712 121.223 0.370 0.000 2.376 262 L HA 0.329 4.680 4.340 0.018 0.000 0.275 262 L C 0.815 177.882 176.870 0.329 0.000 0.987 262 L CA -0.597 54.416 54.840 0.287 0.000 0.828 262 L CB 2.026 44.161 42.059 0.128 0.000 1.249 262 L HN 0.955 nan 8.230 nan 0.000 0.409 263 G N 1.887 110.836 108.800 0.249 0.000 2.356 263 G HA2 -0.075 3.896 3.960 0.018 0.000 0.296 263 G HA3 -0.075 3.896 3.960 0.018 0.000 0.296 263 G C 1.010 176.027 174.900 0.195 0.000 1.022 263 G CA 0.797 46.020 45.100 0.206 0.000 0.961 263 G HN 1.444 nan 8.290 nan 0.000 0.510 264 G N -1.474 107.485 108.800 0.264 0.000 2.234 264 G HA2 -0.307 3.664 3.960 0.018 0.000 0.260 264 G HA3 -0.307 3.664 3.960 0.018 0.000 0.260 264 G C 0.527 175.398 174.900 -0.048 0.000 0.987 264 G CA 1.349 46.589 45.100 0.233 0.000 0.625 264 G HN 1.071 nan 8.290 nan 0.000 0.532 265 K N 0.774 121.090 120.400 -0.140 0.000 2.123 265 K HA 0.568 4.899 4.320 0.018 0.000 0.259 265 K C -0.797 175.497 176.600 -0.511 0.000 0.960 265 K CA -0.627 55.426 56.287 -0.389 0.000 0.872 265 K CB 1.474 33.680 32.500 -0.490 0.000 1.079 265 K HN 0.099 nan 8.250 nan 0.000 0.440 266 E N 2.054 121.912 120.200 -0.571 0.000 2.134 266 E HA 0.182 4.543 4.350 0.018 0.000 0.278 266 E C -1.535 174.793 176.600 -0.453 0.000 0.959 266 E CA -0.306 55.846 56.400 -0.414 0.000 0.783 266 E CB 0.506 30.017 29.700 -0.315 0.000 1.095 266 E HN 0.292 nan 8.360 nan 0.000 0.399 267 Y N 2.575 122.809 120.300 -0.111 0.000 2.504 267 Y HA 0.297 4.858 4.550 0.019 0.000 0.339 267 Y C 0.018 176.043 175.900 0.208 0.000 0.974 267 Y CA -0.617 57.405 58.100 -0.129 0.000 1.232 267 Y CB 1.335 39.592 38.460 -0.338 0.000 1.108 267 Y HN 0.281 nan 8.280 nan 0.000 0.509 268 T N 5.306 120.050 114.554 0.317 0.000 2.799 268 T HA 0.535 4.896 4.350 0.018 0.000 0.286 268 T C -0.229 174.650 174.700 0.298 0.000 0.973 268 T CA -0.603 61.650 62.100 0.255 0.000 1.035 268 T CB 0.541 69.473 68.868 0.107 0.000 0.932 268 T HN 0.362 nan 8.240 nan 0.000 0.469 269 L N 3.729 125.129 121.223 0.294 0.000 2.313 269 L HA 0.475 4.826 4.340 0.018 0.000 0.283 269 L C 1.133 178.159 176.870 0.260 0.000 1.013 269 L CA -0.994 54.010 54.840 0.274 0.000 0.816 269 L CB 1.746 44.052 42.059 0.411 0.000 1.236 269 L HN 0.747 nan 8.230 nan 0.000 0.419 270 T N -1.888 112.750 114.554 0.139 0.000 2.824 270 T HA 0.118 4.479 4.350 0.018 0.000 0.277 270 T C 1.327 175.972 174.700 -0.092 0.000 0.975 270 T CA -0.108 62.030 62.100 0.065 0.000 0.966 270 T CB 1.371 70.230 68.868 -0.015 0.000 1.054 270 T HN 0.671 nan 8.240 nan 0.000 0.533 271 S N 0.544 116.068 115.700 -0.292 0.000 2.400 271 S HA -0.117 4.364 4.470 0.018 0.000 0.232 271 S C 2.375 176.621 174.600 -0.589 0.000 1.025 271 S CA 0.755 58.474 58.200 -0.803 0.000 0.993 271 S CB -1.270 61.667 63.200 -0.437 0.000 0.808 271 S HN 1.046 nan 8.310 nan 0.000 0.478 272 A N 2.176 124.821 122.820 -0.292 0.000 2.019 272 A HA -0.115 4.217 4.320 0.018 0.000 0.219 272 A C 1.906 179.374 177.584 -0.193 0.000 1.164 272 A CA 1.605 53.522 52.037 -0.200 0.000 0.644 272 A CB -0.610 18.317 19.000 -0.122 0.000 0.805 272 A HN 0.548 nan 8.150 nan 0.000 0.449 273 D N -1.666 118.636 120.400 -0.164 0.000 2.234 273 D HA -0.047 4.604 4.640 0.018 0.000 0.205 273 D C 1.336 177.617 176.300 -0.032 0.000 0.962 273 D CA 1.585 55.539 54.000 -0.076 0.000 0.855 273 D CB -0.140 40.666 40.800 0.009 0.000 0.951 273 D HN 0.841 nan 8.370 nan 0.000 0.500 274 Y N -1.124 119.134 120.300 -0.070 0.000 2.500 274 Y HA 0.419 4.980 4.550 0.018 0.000 0.246 274 Y C 0.137 175.956 175.900 -0.135 0.000 1.146 274 Y CA -0.549 57.506 58.100 -0.076 0.000 1.230 274 Y CB 0.120 38.600 38.460 0.034 0.000 1.214 274 Y HN -0.368 nan 8.280 nan 0.000 0.526 275 V N 2.225 121.944 119.914 -0.324 0.000 2.427 275 V HA 0.192 4.323 4.120 0.018 0.000 0.286 275 V C -0.755 175.221 176.094 -0.196 0.000 1.034 275 V CA -0.654 61.533 62.300 -0.189 0.000 0.893 275 V CB 0.783 32.484 31.823 -0.203 0.000 0.982 275 V HN 0.123 nan 8.190 nan 0.000 0.452 276 F N 3.248 123.211 119.950 0.022 0.000 2.566 276 F HA 0.260 4.798 4.527 0.019 0.000 0.349 276 F C 0.983 176.787 175.800 0.006 0.000 1.245 276 F CA -0.131 57.884 58.000 0.025 0.000 1.169 276 F CB 0.425 39.454 39.000 0.048 0.000 1.470 276 F HN 0.480 nan 8.300 nan 0.000 0.634 277 Q N 2.570 122.426 119.800 0.094 0.000 3.026 277 Q HA 0.052 4.403 4.340 0.018 0.000 0.258 277 Q C 1.059 177.099 176.000 0.067 0.000 1.388 277 Q CA 0.225 56.059 55.803 0.051 0.000 1.000 277 Q CB -0.043 28.691 28.738 -0.007 0.000 1.634 277 Q HN 0.426 nan 8.270 nan 0.000 0.571 278 E N 1.338 121.590 120.200 0.087 0.000 2.030 278 E HA -0.084 4.278 4.350 0.018 0.000 0.189 278 E C 0.571 177.194 176.600 0.038 0.000 0.974 278 E CA 0.521 56.959 56.400 0.064 0.000 0.807 278 E CB 0.037 29.773 29.700 0.061 0.000 0.771 278 E HN 0.364 nan 8.360 nan 0.000 0.451 279 K N 0.246 120.655 120.400 0.014 0.000 2.827 279 K HA -0.211 4.120 4.320 0.018 0.000 0.265 279 K C 0.073 176.682 176.600 0.015 0.000 0.996 279 K CA 1.230 57.524 56.287 0.013 0.000 0.795 279 K CB -0.419 32.088 32.500 0.011 0.000 1.237 279 K HN 0.007 nan 8.250 nan 0.000 0.440 280 K N -0.078 120.333 120.400 0.018 0.000 2.340 280 K HA 0.449 4.780 4.320 0.018 0.000 0.244 280 K C -0.315 176.301 176.600 0.028 0.000 0.973 280 K CA -0.819 55.481 56.287 0.021 0.000 0.828 280 K CB 1.780 34.292 32.500 0.021 0.000 1.226 280 K HN -0.087 nan 8.250 nan 0.000 0.437 281 L N 1.181 122.423 121.223 0.032 0.000 2.307 281 L HA 0.426 4.777 4.340 0.018 0.000 0.284 281 L C -0.575 176.327 176.870 0.054 0.000 1.023 281 L CA -0.899 53.966 54.840 0.042 0.000 0.810 281 L CB 1.650 43.731 42.059 0.038 0.000 1.231 281 L HN 0.493 nan 8.230 nan 0.000 0.423 282 c N 1.590 120.232 118.600 0.070 0.000 2.322 282 c HA 0.466 5.047 4.570 0.018 0.000 0.324 282 c C 0.707 174.875 174.090 0.130 0.000 1.284 282 c CA -0.499 55.887 56.329 0.096 0.000 1.606 282 c CB 1.355 43.918 42.510 0.088 0.000 2.251 282 c HN 0.743 nan 8.230 nan 0.000 0.502 283 T N 4.738 119.390 114.554 0.164 0.000 2.913 283 T HA 0.361 4.722 4.350 0.018 0.000 0.297 283 T C -0.069 174.805 174.700 0.289 0.000 1.029 283 T CA -0.068 62.151 62.100 0.199 0.000 1.104 283 T CB 0.351 69.309 68.868 0.150 0.000 0.964 283 T HN 0.402 nan 8.240 nan 0.000 0.532 284 L N 1.736 123.091 121.223 0.220 0.000 2.307 284 L HA 0.533 4.884 4.340 0.018 0.000 0.282 284 L C 0.937 177.827 176.870 0.034 0.000 1.051 284 L CA -1.065 53.889 54.840 0.189 0.000 0.804 284 L CB 1.086 43.262 42.059 0.196 0.000 1.197 284 L HN 0.736 nan 8.230 nan 0.000 0.431 285 A N 5.493 128.321 122.820 0.013 0.000 2.840 285 A HA 0.502 4.834 4.320 0.018 0.000 0.269 285 A C 0.138 177.618 177.584 -0.173 0.000 1.439 285 A CA 0.113 52.060 52.037 -0.149 0.000 1.083 285 A CB -0.915 18.140 19.000 0.091 0.000 1.019 285 A HN 0.586 nan 8.150 nan 0.000 0.607 286 I N 0.180 120.604 120.570 -0.244 0.000 2.607 286 I HA 0.391 4.573 4.170 0.018 0.000 0.290 286 I C -0.315 175.821 176.117 0.033 0.000 1.129 286 I CA -0.688 60.598 61.300 -0.023 0.000 1.042 286 I CB 2.032 40.066 38.000 0.057 0.000 1.242 286 I HN 0.649 nan 8.210 nan 0.000 0.421 287 H N 3.386 122.509 119.070 0.089 0.000 2.942 287 H HA 0.870 5.437 4.556 0.019 0.000 0.316 287 H C -1.166 174.238 175.328 0.126 0.000 1.323 287 H CA -1.349 54.798 56.048 0.165 0.000 1.144 287 H CB 1.744 31.639 29.762 0.222 0.000 1.866 287 H HN 0.625 nan 8.280 nan 0.000 0.545 288 A N 1.301 124.232 122.820 0.185 0.000 2.331 288 A HA 0.521 4.852 4.320 0.018 0.000 0.283 288 A C -0.430 177.060 177.584 -0.155 0.000 1.142 288 A CA -0.419 51.620 52.037 0.004 0.000 0.812 288 A CB 0.240 19.277 19.000 0.061 0.000 1.074 288 A HN 0.627 nan 8.150 nan 0.000 0.497 289 M N 2.593 122.122 119.600 -0.119 0.000 2.221 289 M HA 0.254 4.745 4.480 0.018 0.000 0.259 289 M C -1.943 174.318 176.300 -0.066 0.000 1.001 289 M CA -0.112 55.127 55.300 -0.102 0.000 1.009 289 M CB 1.877 34.438 32.600 -0.065 0.000 1.939 289 M HN 0.616 nan 8.290 nan 0.000 0.477 290 D N 6.034 126.406 120.400 -0.047 0.000 2.422 290 D HA 0.328 4.979 4.640 0.018 0.000 0.227 290 D C -0.331 175.963 176.300 -0.010 0.000 1.190 290 D CA 0.221 54.199 54.000 -0.036 0.000 0.905 290 D CB 0.636 41.419 40.800 -0.028 0.000 1.034 290 D HN 0.574 nan 8.370 nan 0.000 0.507 291 I N 4.833 125.401 120.570 -0.004 0.000 2.352 291 I HA 0.152 4.333 4.170 0.018 0.000 0.290 291 I C -1.779 174.346 176.117 0.014 0.000 1.036 291 I CA -1.619 59.693 61.300 0.020 0.000 1.336 291 I CB 0.980 39.003 38.000 0.039 0.000 1.407 291 I HN 0.030 nan 8.210 nan 0.000 0.497 292 P HA 0.341 nan 4.420 nan 0.000 0.276 292 P C -2.663 174.643 177.300 0.010 0.000 1.261 292 P CA -1.870 61.235 63.100 0.009 0.000 0.800 292 P CB -0.129 31.575 31.700 0.006 0.000 1.066 293 P HA 0.082 nan 4.420 nan 0.000 0.268 293 P C -1.445 175.856 177.300 0.002 0.000 1.208 293 P CA -0.628 62.475 63.100 0.005 0.000 0.777 293 P CB -0.737 30.965 31.700 0.002 0.000 0.875 294 P HA -0.022 nan 4.420 nan 0.000 0.235 294 P C 0.918 178.222 177.300 0.006 0.000 1.177 294 P CA 0.981 64.081 63.100 -0.000 0.000 0.785 294 P CB -0.066 31.629 31.700 -0.008 0.000 0.885 295 T N -0.598 113.964 114.554 0.014 0.000 2.708 295 T HA 0.031 4.392 4.350 0.018 0.000 0.266 295 T C 1.301 176.023 174.700 0.037 0.000 1.037 295 T CA 1.583 63.700 62.100 0.027 0.000 1.146 295 T CB -0.688 68.204 68.868 0.041 0.000 0.865 295 T HN 0.235 nan 8.240 nan 0.000 0.435 296 G N 1.306 110.125 108.800 0.032 0.000 2.552 296 G HA2 0.549 4.520 3.960 0.018 0.000 0.318 296 G HA3 0.549 4.520 3.960 0.018 0.000 0.318 296 G C -2.901 172.012 174.900 0.022 0.000 1.240 296 G CA -1.646 43.473 45.100 0.032 0.000 1.002 296 G HN 0.047 nan 8.290 nan 0.000 0.493 297 P HA 0.304 nan 4.420 nan 0.000 0.264 297 P C -0.505 176.818 177.300 0.039 0.000 1.193 297 P CA 0.420 63.526 63.100 0.011 0.000 0.763 297 P CB 1.043 32.744 31.700 0.002 0.000 0.810 298 T N 1.806 116.381 114.554 0.034 0.000 2.885 298 T HA 0.270 4.631 4.350 0.018 0.000 0.322 298 T C -1.203 173.555 174.700 0.096 0.000 1.387 298 T CA -0.437 61.729 62.100 0.110 0.000 1.041 298 T CB 0.471 69.407 68.868 0.114 0.000 1.287 298 T HN 0.176 nan 8.240 nan 0.000 0.491 299 W N 1.584 122.907 121.300 0.037 0.000 2.161 299 W HA 0.638 5.309 4.660 0.020 0.000 0.344 299 W C 0.329 176.859 176.519 0.019 0.000 1.262 299 W CA -0.298 57.070 57.345 0.038 0.000 1.270 299 W CB 0.552 30.032 29.460 0.033 0.000 1.126 299 W HN 0.779 nan 8.180 nan 0.000 0.598 300 A N 3.075 126.051 122.820 0.260 0.000 2.343 300 A HA 0.715 5.046 4.320 0.018 0.000 0.308 300 A C -1.413 176.229 177.584 0.097 0.000 1.092 300 A CA -0.803 51.329 52.037 0.158 0.000 0.751 300 A CB 0.568 19.663 19.000 0.159 0.000 1.203 300 A HN 0.635 nan 8.150 nan 0.000 0.452 301 L N 3.959 125.160 121.223 -0.036 0.000 2.287 301 L HA 0.490 4.841 4.340 0.018 0.000 0.280 301 L C 1.026 177.901 176.870 0.008 0.000 1.055 301 L CA -0.324 54.409 54.840 -0.178 0.000 0.863 301 L CB 0.917 42.589 42.059 -0.645 0.000 1.245 301 L HN 0.895 nan 8.230 nan 0.000 0.432 302 G N 1.106 109.971 108.800 0.109 0.000 2.695 302 G HA2 0.425 4.396 3.960 0.018 0.000 0.213 302 G HA3 0.425 4.396 3.960 0.018 0.000 0.213 302 G C 1.016 176.038 174.900 0.204 0.000 1.406 302 G CA 0.274 45.466 45.100 0.154 0.000 1.049 302 G HN 0.567 nan 8.290 nan 0.000 0.573 303 A N -1.185 121.779 122.820 0.240 0.000 1.978 303 A HA -0.033 4.298 4.320 0.018 0.000 0.220 303 A C 2.419 180.140 177.584 0.229 0.000 1.170 303 A CA 2.660 54.870 52.037 0.288 0.000 0.636 303 A CB -1.155 18.003 19.000 0.263 0.000 0.810 303 A HN 0.526 nan 8.150 nan 0.000 0.448 304 T N -1.059 113.640 114.554 0.242 0.000 2.684 304 T HA -0.174 4.187 4.350 0.018 0.000 0.267 304 T C 1.621 176.424 174.700 0.171 0.000 1.036 304 T CA 1.694 63.919 62.100 0.209 0.000 1.148 304 T CB -0.380 68.646 68.868 0.263 0.000 0.863 304 T HN 0.505 nan 8.240 nan 0.000 0.436 305 F N 1.015 120.988 119.950 0.038 0.000 2.128 305 F HA 0.122 4.660 4.527 0.018 0.000 0.295 305 F C 1.992 177.810 175.800 0.030 0.000 1.100 305 F CA 0.823 58.823 58.000 -0.001 0.000 1.260 305 F CB -0.205 38.704 39.000 -0.151 0.000 1.009 305 F HN 0.037 nan 8.300 nan 0.000 0.476 306 I N -0.031 120.632 120.570 0.155 0.000 2.361 306 I HA -0.279 3.902 4.170 0.018 0.000 0.251 306 I C 2.435 178.520 176.117 -0.054 0.000 1.133 306 I CA 1.052 62.370 61.300 0.030 0.000 1.413 306 I CB -0.499 37.424 38.000 -0.129 0.000 1.073 306 I HN 0.059 nan 8.210 nan 0.000 0.424 307 R N 0.792 121.272 120.500 -0.035 0.000 2.091 307 R HA -0.236 4.115 4.340 0.018 0.000 0.238 307 R C 2.318 178.532 176.300 -0.143 0.000 1.136 307 R CA 1.716 57.776 56.100 -0.067 0.000 0.959 307 R CB -0.226 30.063 30.300 -0.019 0.000 0.856 307 R HN 0.284 nan 8.270 nan 0.000 0.437 308 K N -0.457 119.755 120.400 -0.312 0.000 2.098 308 K HA -0.017 4.314 4.320 0.018 0.000 0.203 308 K C -0.354 175.781 176.600 -0.775 0.000 1.051 308 K CA 0.803 56.709 56.287 -0.635 0.000 0.957 308 K CB 0.305 32.223 32.500 -0.970 0.000 0.738 308 K HN -0.097 nan 8.250 nan 0.000 0.447 309 F N 0.927 120.756 119.950 -0.201 0.000 2.382 309 F HA 0.217 4.755 4.527 0.018 0.000 0.361 309 F C -0.596 175.283 175.800 0.132 0.000 1.109 309 F CA -1.359 56.596 58.000 -0.075 0.000 1.031 309 F CB 0.456 39.241 39.000 -0.358 0.000 1.234 309 F HN -0.085 nan 8.300 nan 0.000 0.445 310 Y N 2.850 123.305 120.300 0.258 0.000 2.805 310 Y HA 0.158 4.720 4.550 0.019 0.000 0.331 310 Y C 0.265 176.329 175.900 0.272 0.000 1.241 310 Y CA 0.443 58.697 58.100 0.256 0.000 1.546 310 Y CB 0.277 38.892 38.460 0.259 0.000 1.248 310 Y HN 0.567 nan 8.280 nan 0.000 0.559 311 T N 7.204 121.715 114.554 -0.071 0.000 2.792 311 T HA 0.241 4.602 4.350 0.018 0.000 0.280 311 T C -0.963 173.448 174.700 -0.483 0.000 0.990 311 T CA -0.874 61.071 62.100 -0.259 0.000 0.960 311 T CB 1.125 69.774 68.868 -0.365 0.000 0.939 311 T HN 0.640 nan 8.240 nan 0.000 0.439 312 E N 2.492 122.291 120.200 -0.669 0.000 2.158 312 E HA 0.433 4.794 4.350 0.018 0.000 0.271 312 E C -1.314 174.702 176.600 -0.973 0.000 0.911 312 E CA -0.741 55.241 56.400 -0.696 0.000 0.767 312 E CB 0.726 29.921 29.700 -0.842 0.000 1.120 312 E HN 0.451 nan 8.360 nan 0.000 0.405 313 F N 3.238 122.656 119.950 -0.886 0.000 2.334 313 F HA 0.194 4.732 4.527 0.019 0.000 0.367 313 F C 0.229 175.543 175.800 -0.811 0.000 1.115 313 F CA -0.794 56.445 58.000 -1.269 0.000 1.116 313 F CB 1.023 38.572 39.000 -2.419 0.000 1.230 313 F HN 0.327 nan 8.300 nan 0.000 0.484 314 D N 3.545 123.864 120.400 -0.135 0.000 2.443 314 D HA 0.202 4.853 4.640 0.018 0.000 0.221 314 D C 1.138 177.616 176.300 0.297 0.000 1.097 314 D CA -0.199 53.828 54.000 0.044 0.000 0.865 314 D CB 0.709 41.493 40.800 -0.027 0.000 1.034 314 D HN 0.328 nan 8.370 nan 0.000 0.511 315 R N 2.851 123.542 120.500 0.318 0.000 2.119 315 R HA -0.053 4.298 4.340 0.018 0.000 0.222 315 R C 1.757 178.185 176.300 0.214 0.000 1.088 315 R CA 0.512 56.811 56.100 0.333 0.000 0.984 315 R CB -0.188 30.340 30.300 0.381 0.000 0.884 315 R HN 0.339 nan 8.270 nan 0.000 0.447 316 R N 1.489 122.082 120.500 0.156 0.000 2.083 316 R HA -0.093 4.258 4.340 0.018 0.000 0.237 316 R C 0.806 177.140 176.300 0.058 0.000 1.137 316 R CA 2.085 58.240 56.100 0.092 0.000 0.951 316 R CB -0.359 29.976 30.300 0.058 0.000 0.851 316 R HN 0.259 nan 8.270 nan 0.000 0.434 317 N N 0.027 118.751 118.700 0.039 0.000 2.203 317 N HA 0.130 4.881 4.740 0.018 0.000 0.207 317 N C -0.873 174.657 175.510 0.032 0.000 1.130 317 N CA -0.024 53.028 53.050 0.003 0.000 0.861 317 N CB 0.471 38.914 38.487 -0.073 0.000 1.005 317 N HN 0.160 nan 8.380 nan 0.000 0.507 318 N N 1.827 120.586 118.700 0.097 0.000 2.667 318 N HA -0.190 4.561 4.740 0.018 0.000 0.263 318 N C -0.918 174.661 175.510 0.116 0.000 1.038 318 N CA 0.999 54.114 53.050 0.108 0.000 0.749 318 N CB -0.715 37.779 38.487 0.013 0.000 0.892 318 N HN 0.593 nan 8.380 nan 0.000 0.546 319 R N -1.094 119.519 120.500 0.188 0.000 2.764 319 R HA 0.772 5.123 4.340 0.018 0.000 0.270 319 R C -0.909 175.481 176.300 0.150 0.000 1.014 319 R CA -0.920 55.269 56.100 0.148 0.000 0.904 319 R CB 1.323 31.666 30.300 0.071 0.000 1.236 319 R HN 0.034 nan 8.270 nan 0.000 0.466 320 I N 0.681 121.249 120.570 -0.004 0.000 2.465 320 I HA 0.491 4.672 4.170 0.018 0.000 0.291 320 I C -0.084 175.727 176.117 -0.511 0.000 1.014 320 I CA -0.950 60.119 61.300 -0.385 0.000 1.093 320 I CB 2.374 40.052 38.000 -0.536 0.000 1.267 320 I HN 0.864 nan 8.210 nan 0.000 0.431 321 G N 5.249 113.599 108.800 -0.750 0.000 2.379 321 G HA2 0.728 4.699 3.960 0.018 0.000 0.327 321 G HA3 0.728 4.699 3.960 0.018 0.000 0.327 321 G C -1.312 173.147 174.900 -0.735 0.000 1.145 321 G CA -0.211 44.337 45.100 -0.921 0.000 0.905 321 G HN 0.284 nan 8.290 nan 0.000 0.466 322 F N 0.595 120.538 119.950 -0.012 0.000 2.532 322 F HA 0.790 5.328 4.527 0.018 0.000 0.321 322 F C 0.440 176.365 175.800 0.207 0.000 1.089 322 F CA -0.841 57.243 58.000 0.139 0.000 0.926 322 F CB 2.673 41.660 39.000 -0.023 0.000 1.168 322 F HN 0.701 nan 8.300 nan 0.000 0.459 323 A N 2.514 125.539 122.820 0.341 0.000 2.572 323 A HA 0.616 4.947 4.320 0.018 0.000 0.295 323 A C -1.515 176.255 177.584 0.310 0.000 1.072 323 A CA -0.798 51.282 52.037 0.073 0.000 0.691 323 A CB 1.493 20.085 19.000 -0.680 0.000 1.291 323 A HN 0.825 nan 8.150 nan 0.000 0.404 324 L N 2.095 123.479 121.223 0.269 0.000 2.562 324 L HA 0.325 4.676 4.340 0.018 0.000 0.271 324 L C 0.945 177.906 176.870 0.152 0.000 1.167 324 L CA -0.130 54.831 54.840 0.202 0.000 0.917 324 L CB 0.556 42.687 42.059 0.119 0.000 1.187 324 L HN 0.938 nan 8.230 nan 0.000 0.482 325 A N 6.756 129.663 122.820 0.145 0.000 2.386 325 A HA 0.552 4.883 4.320 0.018 0.000 0.248 325 A C 0.065 177.752 177.584 0.171 0.000 1.082 325 A CA -0.225 51.966 52.037 0.257 0.000 0.789 325 A CB 0.549 19.738 19.000 0.314 0.000 1.025 325 A HN 0.948 nan 8.150 nan 0.000 0.490 326 R N 0.000 120.626 120.500 0.210 0.000 2.786 326 R HA 0.000 4.351 4.340 0.018 0.000 0.208 326 R CA 0.000 56.178 56.100 0.129 0.000 0.921 326 R CB 0.000 30.305 30.300 0.008 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535