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 1bil_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 3.960 3.960 -0.001 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 0.007 0.000 0.502 -1 N N -1.047 117.661 118.700 0.013 0.000 2.145 -1 N HA 0.211 4.950 4.740 -0.001 0.000 0.219 -1 N C 0.549 176.073 175.510 0.022 0.000 1.266 -1 N CA 0.495 53.556 53.050 0.018 0.000 0.902 -1 N CB 1.124 39.620 38.487 0.015 0.000 1.078 -1 N HN 0.692 nan 8.380 nan 0.000 0.513 0 T N -1.452 113.116 114.554 0.022 0.000 2.860 0 T HA 0.297 4.647 4.350 -0.001 0.000 0.299 0 T C 0.178 174.903 174.700 0.041 0.000 1.045 0 T CA -0.067 62.049 62.100 0.027 0.000 1.071 0 T CB 1.687 70.569 68.868 0.023 0.000 0.985 0 T HN -0.214 nan 8.240 nan 0.000 0.537 1 T N 1.121 115.701 114.554 0.044 0.000 2.952 1 T HA 0.634 4.984 4.350 -0.001 0.000 0.305 1 T C -0.942 173.786 174.700 0.047 0.000 1.064 1 T CA -0.678 61.456 62.100 0.056 0.000 1.008 1 T CB 1.596 70.497 68.868 0.055 0.000 1.078 1 T HN 1.019 nan 8.240 nan 0.000 0.459 2 S N 2.087 117.817 115.700 0.050 0.000 2.556 2 S HA 0.881 5.351 4.470 -0.001 0.000 0.271 2 S C -0.938 173.670 174.600 0.013 0.000 1.135 2 S CA -0.515 57.703 58.200 0.030 0.000 0.858 2 S CB 1.781 64.998 63.200 0.029 0.000 1.114 2 S HN 0.919 nan 8.310 nan 0.000 0.468 3 S N 1.107 116.806 115.700 -0.003 0.000 2.599 3 S HA 0.844 5.313 4.470 -0.001 0.000 0.287 3 S C -1.172 173.390 174.600 -0.063 0.000 1.105 3 S CA -0.751 57.429 58.200 -0.034 0.000 0.899 3 S CB 1.304 64.506 63.200 0.003 0.000 1.100 3 S HN 0.973 nan 8.310 nan 0.000 0.482 4 V N 2.518 122.350 119.914 -0.137 0.000 2.448 4 V HA 0.469 4.588 4.120 -0.001 0.000 0.295 4 V C -0.526 175.515 176.094 -0.088 0.000 1.025 4 V CA -0.837 61.378 62.300 -0.141 0.000 0.859 4 V CB 1.439 33.060 31.823 -0.336 0.000 0.988 4 V HN 0.823 nan 8.190 nan 0.000 0.431 5 I N 5.582 126.146 120.570 -0.010 0.000 2.396 5 I HA 0.428 4.598 4.170 -0.001 0.000 0.292 5 I C -0.053 176.084 176.117 0.033 0.000 0.999 5 I CA -0.112 61.203 61.300 0.026 0.000 1.310 5 I CB 1.334 39.362 38.000 0.047 0.000 1.404 5 I HN 0.414 nan 8.210 nan 0.000 0.496 6 L N 4.830 126.079 121.223 0.044 0.000 2.334 6 L HA 0.543 4.882 4.340 -0.001 0.000 0.272 6 L C 0.301 177.140 176.870 -0.052 0.000 1.020 6 L CA -0.648 54.211 54.840 0.031 0.000 0.812 6 L CB 1.629 43.761 42.059 0.123 0.000 1.264 6 L HN 0.486 nan 8.230 nan 0.000 0.439 7 T N 0.825 115.211 114.554 -0.279 0.000 2.829 7 T HA 0.203 4.552 4.350 -0.001 0.000 0.282 7 T C -0.342 174.097 174.700 -0.436 0.000 0.990 7 T CA -0.455 61.422 62.100 -0.371 0.000 1.028 7 T CB 0.989 69.521 68.868 -0.560 0.000 0.951 7 T HN 0.567 nan 8.240 nan 0.000 0.460 8 N N 1.867 120.405 118.700 -0.270 0.000 2.469 8 N HA 0.254 4.994 4.740 -0.001 0.000 0.253 8 N C -1.493 173.877 175.510 -0.232 0.000 0.970 8 N CA -0.524 52.272 53.050 -0.423 0.000 0.940 8 N CB 0.559 38.864 38.487 -0.303 0.000 1.128 8 N HN 0.548 nan 8.380 nan 0.000 0.503 9 Y N 5.793 125.899 120.300 -0.322 0.000 2.434 9 Y HA 0.249 4.799 4.550 -0.000 0.000 0.341 9 Y C 0.440 176.248 175.900 -0.154 0.000 0.965 9 Y CA -0.387 57.649 58.100 -0.107 0.000 1.205 9 Y CB 0.259 38.782 38.460 0.106 0.000 1.121 9 Y HN 0.690 nan 8.280 nan 0.000 0.507 10 M N 4.985 124.238 119.600 -0.578 0.000 2.436 10 M HA -0.394 4.086 4.480 -0.001 0.000 0.197 10 M C -0.023 176.101 176.300 -0.294 0.000 0.442 10 M CA 1.518 56.509 55.300 -0.515 0.000 0.473 10 M CB -0.997 31.123 32.600 -0.799 0.000 1.685 10 M HN 0.807 nan 8.290 nan 0.000 0.835 11 D N -2.792 117.459 120.400 -0.247 0.000 2.978 11 D HA -0.189 4.451 4.640 -0.001 0.000 0.205 11 D C 1.092 177.397 176.300 0.008 0.000 1.093 11 D CA 2.079 56.039 54.000 -0.067 0.000 1.006 11 D CB -1.157 39.816 40.800 0.289 0.000 1.116 11 D HN 0.812 nan 8.370 nan 0.000 0.419 12 T N -4.286 110.207 114.554 -0.101 0.000 2.964 12 T HA 0.180 4.530 4.350 -0.001 0.000 0.249 12 T C 0.631 175.361 174.700 0.050 0.000 1.000 12 T CA -0.204 61.929 62.100 0.056 0.000 0.992 12 T CB 0.566 69.457 68.868 0.038 0.000 1.087 12 T HN 0.127 nan 8.240 nan 0.000 0.489 13 Q N 0.384 120.183 119.800 -0.002 0.000 2.330 13 Q HA 0.544 4.884 4.340 -0.001 0.000 0.269 13 Q C -1.961 173.974 176.000 -0.109 0.000 1.022 13 Q CA -0.762 55.126 55.803 0.142 0.000 0.796 13 Q CB 2.049 31.076 28.738 0.480 0.000 1.271 13 Q HN 0.411 nan 8.270 nan 0.000 0.450 14 Y N 2.346 122.620 120.300 -0.043 0.000 2.338 14 Y HA 0.353 4.903 4.550 -0.001 0.000 0.328 14 Y C -1.018 174.862 175.900 -0.033 0.000 0.965 14 Y CA -0.925 57.047 58.100 -0.213 0.000 1.208 14 Y CB 0.991 39.103 38.460 -0.580 0.000 1.132 14 Y HN 0.528 nan 8.280 nan 0.000 0.469 15 Y N 0.306 120.698 120.300 0.154 0.000 2.545 15 Y HA 1.002 5.552 4.550 -0.000 0.000 0.348 15 Y C -0.093 175.937 175.900 0.216 0.000 1.002 15 Y CA -1.858 56.325 58.100 0.138 0.000 1.039 15 Y CB 1.360 39.868 38.460 0.079 0.000 1.271 15 Y HN 0.577 nan 8.280 nan 0.000 0.467 16 G N 0.618 109.681 108.800 0.438 0.000 3.013 16 G HA2 0.649 4.609 3.960 -0.001 0.000 0.278 16 G HA3 0.649 4.609 3.960 -0.001 0.000 0.278 16 G C -1.576 173.540 174.900 0.361 0.000 1.353 16 G CA -1.240 44.096 45.100 0.393 0.000 1.043 16 G HN 0.678 nan 8.290 nan 0.000 0.523 17 E N -1.060 119.305 120.200 0.274 0.000 2.221 17 E HA 0.594 4.944 4.350 -0.001 0.000 0.268 17 E C -0.487 176.230 176.600 0.195 0.000 0.933 17 E CA -0.571 55.954 56.400 0.208 0.000 0.809 17 E CB 2.678 32.471 29.700 0.154 0.000 1.190 17 E HN 0.589 nan 8.360 nan 0.000 0.406 18 I N -2.656 118.003 120.570 0.148 0.000 3.074 18 I HA 0.807 4.977 4.170 -0.001 0.000 0.310 18 I C -0.390 175.802 176.117 0.125 0.000 1.153 18 I CA -1.055 60.312 61.300 0.113 0.000 0.993 18 I CB 2.308 40.332 38.000 0.040 0.000 1.237 18 I HN 0.502 nan 8.210 nan 0.000 0.443 19 G N 4.174 113.029 108.800 0.092 0.000 2.461 19 G HA2 0.745 4.705 3.960 -0.001 0.000 0.323 19 G HA3 0.745 4.705 3.960 -0.001 0.000 0.323 19 G C -1.051 173.893 174.900 0.073 0.000 1.229 19 G CA -0.726 44.443 45.100 0.115 0.000 0.941 19 G HN 0.605 nan 8.290 nan 0.000 0.477 20 I N 1.507 122.159 120.570 0.137 0.000 2.509 20 I HA 0.714 4.884 4.170 -0.001 0.000 0.293 20 I C 0.686 176.944 176.117 0.236 0.000 1.020 20 I CA -0.377 60.940 61.300 0.028 0.000 1.088 20 I CB 1.864 39.698 38.000 -0.277 0.000 1.267 20 I HN 0.993 nan 8.210 nan 0.000 0.430 21 G N 3.978 112.907 108.800 0.216 0.000 2.710 21 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.668 21 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.668 21 G C -0.664 174.350 174.900 0.190 0.000 1.320 21 G CA -0.865 44.416 45.100 0.302 0.000 0.860 21 G HN 0.613 nan 8.290 nan 0.000 0.538 22 T N 3.205 117.860 114.554 0.169 0.000 2.965 22 T HA 0.637 4.986 4.350 -0.001 0.000 0.306 22 T C -2.477 172.278 174.700 0.092 0.000 0.991 22 T CA -0.512 61.656 62.100 0.114 0.000 1.001 22 T CB 2.356 71.286 68.868 0.103 0.000 0.984 22 T HN 0.602 nan 8.240 nan 0.000 0.446 23 P HA 0.323 nan 4.420 nan 0.000 0.272 23 P C -2.735 174.619 177.300 0.091 0.000 1.240 23 P CA -1.754 61.385 63.100 0.066 0.000 0.791 23 P CB -0.509 31.217 31.700 0.042 0.000 0.978 24 P HA 0.140 nan 4.420 nan 0.000 0.268 24 P C -0.657 176.712 177.300 0.115 0.000 1.205 24 P CA 0.343 63.512 63.100 0.115 0.000 0.771 24 P CB 0.308 32.060 31.700 0.086 0.000 0.858 25 Q N 0.925 120.849 119.800 0.206 0.000 2.325 25 Q HA 0.360 4.700 4.340 -0.001 0.000 0.262 25 Q C -0.332 175.752 176.000 0.141 0.000 0.968 25 Q CA -0.399 55.509 55.803 0.174 0.000 0.877 25 Q CB 1.200 30.163 28.738 0.375 0.000 1.253 25 Q HN 0.336 nan 8.270 nan 0.000 0.448 26 T N 2.848 117.313 114.554 -0.149 0.000 2.882 26 T HA 0.534 4.883 4.350 -0.001 0.000 0.287 26 T C -0.816 173.574 174.700 -0.516 0.000 0.992 26 T CA -0.003 62.019 62.100 -0.130 0.000 1.076 26 T CB 0.288 69.113 68.868 -0.073 0.000 0.961 26 T HN 0.254 nan 8.240 nan 0.000 0.490 27 F N 1.231 121.184 119.950 0.005 0.000 2.588 27 F HA 0.433 4.960 4.527 -0.001 0.000 0.310 27 F C 0.365 176.164 175.800 -0.001 0.000 1.082 27 F CA -1.207 56.784 58.000 -0.016 0.000 0.929 27 F CB 1.859 40.812 39.000 -0.078 0.000 1.254 27 F HN 0.203 nan 8.300 nan 0.000 0.455 28 K N 2.810 123.310 120.400 0.168 0.000 2.227 28 K HA 0.672 4.992 4.320 -0.001 0.000 0.280 28 K C -0.952 175.707 176.600 0.099 0.000 1.041 28 K CA -0.616 55.766 56.287 0.157 0.000 0.905 28 K CB 1.621 34.169 32.500 0.081 0.000 1.068 28 K HN 0.486 nan 8.250 nan 0.000 0.470 29 V N -0.594 119.345 119.914 0.040 0.000 3.049 29 V HA 0.526 4.646 4.120 -0.001 0.000 0.309 29 V C -0.595 175.310 176.094 -0.316 0.000 1.148 29 V CA -1.096 61.062 62.300 -0.236 0.000 0.990 29 V CB 1.901 33.434 31.823 -0.483 0.000 1.039 29 V HN 0.357 nan 8.190 nan 0.000 0.430 30 V N 2.668 122.252 119.914 -0.551 0.000 2.472 30 V HA 0.528 4.647 4.120 -0.001 0.000 0.290 30 V C -0.653 175.183 176.094 -0.430 0.000 1.037 30 V CA -0.155 61.882 62.300 -0.439 0.000 0.908 30 V CB 1.454 32.787 31.823 -0.817 0.000 0.985 30 V HN 0.746 nan 8.190 nan 0.000 0.454 31 F N 3.084 123.029 119.950 -0.008 0.000 2.350 31 F HA 0.392 4.919 4.527 -0.000 0.000 0.365 31 F C 0.194 176.002 175.800 0.015 0.000 1.122 31 F CA -0.627 57.392 58.000 0.031 0.000 1.139 31 F CB 0.980 40.067 39.000 0.146 0.000 1.220 31 F HN 0.487 nan 8.300 nan 0.000 0.499 32 D N 1.497 121.913 120.400 0.026 0.000 2.381 32 D HA 0.159 4.799 4.640 -0.001 0.000 0.235 32 D C 0.925 177.201 176.300 -0.039 0.000 1.068 32 D CA -0.453 53.530 54.000 -0.029 0.000 0.832 32 D CB 1.279 42.064 40.800 -0.025 0.000 1.101 32 D HN 0.507 nan 8.370 nan 0.000 0.515 33 T N 0.169 114.629 114.554 -0.157 0.000 3.118 33 T HA 0.101 4.450 4.350 -0.001 0.000 0.260 33 T C 1.634 176.414 174.700 0.134 0.000 1.139 33 T CA 0.388 62.406 62.100 -0.138 0.000 1.085 33 T CB 0.056 68.538 68.868 -0.644 0.000 0.934 33 T HN 0.347 nan 8.240 nan 0.000 0.518 34 G N 0.922 109.794 108.800 0.120 0.000 3.042 34 G HA2 0.388 4.347 3.960 -0.001 0.000 0.212 34 G HA3 0.388 4.347 3.960 -0.001 0.000 0.212 34 G C 0.380 175.408 174.900 0.214 0.000 1.166 34 G CA 0.180 45.394 45.100 0.189 0.000 0.767 34 G HN 0.809 nan 8.290 nan 0.000 0.546 35 S N -1.854 113.973 115.700 0.211 0.000 2.638 35 S HA 0.618 5.087 4.470 -0.001 0.000 0.274 35 S C -0.021 174.685 174.600 0.176 0.000 1.157 35 S CA -0.073 58.261 58.200 0.224 0.000 0.826 35 S CB 1.855 65.278 63.200 0.371 0.000 1.139 35 S HN -0.000 nan 8.310 nan 0.000 0.474 36 S N 0.405 116.197 115.700 0.153 0.000 2.780 36 S HA 0.353 4.823 4.470 -0.001 0.000 0.248 36 S C -0.335 174.329 174.600 0.108 0.000 1.036 36 S CA -0.504 57.767 58.200 0.119 0.000 1.061 36 S CB -0.390 62.880 63.200 0.117 0.000 1.037 36 S HN 0.714 nan 8.310 nan 0.000 0.584 37 N N 0.996 119.782 118.700 0.143 0.000 2.472 37 N HA 0.587 5.327 4.740 -0.001 0.000 0.289 37 N C -0.958 174.642 175.510 0.150 0.000 1.156 37 N CA -0.493 52.646 53.050 0.149 0.000 0.940 37 N CB 1.161 39.750 38.487 0.169 0.000 1.200 37 N HN -0.084 nan 8.380 nan 0.000 0.511 38 V N 1.897 121.883 119.914 0.121 0.000 2.483 38 V HA 0.602 4.722 4.120 -0.001 0.000 0.295 38 V C -0.677 175.512 176.094 0.159 0.000 1.035 38 V CA -0.602 61.716 62.300 0.030 0.000 0.896 38 V CB 0.623 32.437 31.823 -0.014 0.000 0.986 38 V HN 0.676 nan 8.190 nan 0.000 0.447 39 W N 4.564 125.836 121.300 -0.048 0.000 3.167 39 W HA 0.859 5.519 4.660 -0.000 0.000 0.324 39 W C -1.666 174.756 176.519 -0.161 0.000 1.230 39 W CA -1.114 56.199 57.345 -0.053 0.000 1.184 39 W CB 1.162 30.581 29.460 -0.068 0.000 1.414 39 W HN 0.551 nan 8.180 nan 0.000 0.551 40 V N -2.088 117.880 119.914 0.090 0.000 3.181 40 V HA 0.712 4.832 4.120 -0.001 0.000 0.308 40 V C -2.824 173.350 176.094 0.133 0.000 1.214 40 V CA -2.963 59.248 62.300 -0.147 0.000 1.053 40 V CB 1.677 33.050 31.823 -0.751 0.000 1.069 40 V HN 0.339 nan 8.190 nan 0.000 0.441 41 P HA 0.316 nan 4.420 nan 0.000 0.275 41 P C -0.484 176.919 177.300 0.172 0.000 1.228 41 P CA 0.262 63.452 63.100 0.150 0.000 0.786 41 P CB 1.184 32.978 31.700 0.158 0.000 0.927 42 S N 0.619 116.391 115.700 0.120 0.000 2.565 42 S HA 0.240 4.709 4.470 -0.001 0.000 0.290 42 S C 1.521 176.221 174.600 0.167 0.000 1.150 42 S CA -0.199 58.099 58.200 0.164 0.000 1.058 42 S CB 0.415 63.658 63.200 0.071 0.000 1.032 42 S HN 0.447 nan 8.310 nan 0.000 0.510 43 S N 3.362 119.162 115.700 0.168 0.000 2.442 43 S HA -0.049 4.420 4.470 -0.001 0.000 0.236 43 S C 1.197 175.865 174.600 0.114 0.000 1.007 43 S CA 0.928 59.193 58.200 0.109 0.000 0.965 43 S CB -0.364 62.861 63.200 0.041 0.000 0.773 43 S HN 0.674 nan 8.310 nan 0.000 0.504 44 K N 0.651 121.148 120.400 0.162 0.000 2.525 44 K HA 0.272 4.592 4.320 -0.001 0.000 0.192 44 K C 1.074 177.769 176.600 0.157 0.000 1.029 44 K CA 0.051 56.443 56.287 0.175 0.000 1.029 44 K CB -0.680 31.996 32.500 0.293 0.000 0.814 44 K HN 0.594 nan 8.250 nan 0.000 0.503 45 c N -0.854 117.827 118.600 0.135 0.000 2.757 45 c HA 0.134 4.703 4.570 -0.001 0.000 0.303 45 c C 1.705 175.893 174.090 0.163 0.000 1.745 45 c CA -0.273 56.130 56.329 0.124 0.000 2.052 45 c CB -0.572 41.984 42.510 0.078 0.000 1.970 45 c HN 0.716 nan 8.230 nan 0.000 0.586 46 L N -1.556 119.672 121.223 0.009 0.000 5.385 46 L HA -0.256 4.083 4.340 -0.001 0.000 0.450 46 L C -0.311 176.411 176.870 -0.246 0.000 0.995 46 L CA 1.471 56.241 54.840 -0.118 0.000 1.055 46 L CB -1.536 40.429 42.059 -0.157 0.000 1.558 46 L HN 0.764 nan 8.230 nan 0.000 0.723 47 Y N 0.624 120.959 120.300 0.057 0.000 2.504 47 Y HA 0.139 4.689 4.550 -0.001 0.000 0.351 47 Y C 1.846 177.806 175.900 0.099 0.000 0.988 47 Y CA 0.386 58.527 58.100 0.069 0.000 1.239 47 Y CB 0.843 39.340 38.460 0.061 0.000 1.128 47 Y HN -0.037 nan 8.280 nan 0.000 0.525 48 T N 1.229 115.897 114.554 0.190 0.000 2.778 48 T HA -0.298 4.052 4.350 -0.001 0.000 0.269 48 T C 2.152 177.031 174.700 0.299 0.000 1.050 48 T CA 1.559 63.794 62.100 0.224 0.000 1.137 48 T CB -0.115 68.846 68.868 0.154 0.000 0.860 48 T HN 0.776 nan 8.240 nan 0.000 0.468 49 A N 0.240 123.231 122.820 0.285 0.000 2.076 49 A HA -0.107 4.213 4.320 -0.001 0.000 0.220 49 A C 2.376 180.200 177.584 0.400 0.000 1.160 49 A CA 1.134 53.377 52.037 0.343 0.000 0.653 49 A CB -1.061 18.129 19.000 0.316 0.000 0.801 49 A HN 0.636 nan 8.150 nan 0.000 0.455 50 c N -1.382 117.400 118.600 0.303 0.000 2.697 50 c HA 0.254 4.824 4.570 -0.001 0.000 0.267 50 c C 2.063 176.274 174.090 0.201 0.000 1.278 50 c CA 0.359 56.833 56.329 0.242 0.000 1.708 50 c CB -0.960 41.674 42.510 0.208 0.000 1.860 50 c HN 0.441 nan 8.230 nan 0.000 0.589 51 V N -1.640 118.401 119.914 0.211 0.000 3.565 51 V HA 0.076 4.196 4.120 -0.001 0.000 0.260 51 V C 1.028 177.094 176.094 -0.046 0.000 1.231 51 V CA 0.964 63.311 62.300 0.078 0.000 1.100 51 V CB -0.358 31.511 31.823 0.077 0.000 0.807 51 V HN 0.515 nan 8.190 nan 0.000 0.454 52 Y N -0.806 119.472 120.300 -0.038 0.000 2.507 52 Y HA 0.393 4.942 4.550 -0.001 0.000 0.254 52 Y C 0.702 176.384 175.900 -0.363 0.000 1.171 52 Y CA -0.319 57.655 58.100 -0.210 0.000 1.238 52 Y CB 0.317 38.606 38.460 -0.286 0.000 1.148 52 Y HN 0.366 nan 8.280 nan 0.000 0.525 53 H N -1.419 117.720 119.070 0.115 0.000 2.928 53 H HA 0.339 4.895 4.556 -0.001 0.000 0.371 53 H C -0.537 174.830 175.328 0.065 0.000 1.186 53 H CA -1.305 54.784 56.048 0.068 0.000 1.134 53 H CB 1.226 31.032 29.762 0.073 0.000 1.824 53 H HN -0.179 nan 8.280 nan 0.000 0.554 54 K N 1.983 122.486 120.400 0.172 0.000 2.448 54 K HA 0.163 4.483 4.320 -0.001 0.000 0.278 54 K C -0.603 176.186 176.600 0.315 0.000 1.009 54 K CA 0.065 56.404 56.287 0.087 0.000 0.995 54 K CB 0.505 32.876 32.500 -0.214 0.000 0.917 54 K HN 0.307 nan 8.250 nan 0.000 0.481 55 L N 3.591 124.977 121.223 0.272 0.000 2.325 55 L HA 0.408 4.748 4.340 -0.001 0.000 0.278 55 L C -0.127 177.032 176.870 0.480 0.000 1.023 55 L CA -1.038 54.011 54.840 0.347 0.000 0.811 55 L CB 0.709 42.884 42.059 0.193 0.000 1.249 55 L HN 0.491 nan 8.230 nan 0.000 0.431 56 F N 2.266 122.434 119.950 0.363 0.000 2.420 56 F HA 0.237 4.764 4.527 -0.001 0.000 0.352 56 F C 0.062 175.976 175.800 0.189 0.000 1.108 56 F CA -0.265 57.947 58.000 0.353 0.000 1.162 56 F CB 0.705 39.799 39.000 0.157 0.000 1.118 56 F HN 0.357 nan 8.300 nan 0.000 0.510 57 D N 5.360 125.403 120.400 -0.596 0.000 2.473 57 D HA 0.321 4.961 4.640 -0.001 0.000 0.226 57 D C 0.804 176.570 176.300 -0.891 0.000 1.089 57 D CA 0.078 53.757 54.000 -0.535 0.000 0.883 57 D CB 1.598 42.245 40.800 -0.254 0.000 1.029 57 D HN 0.746 nan 8.370 nan 0.000 0.517 58 A N 2.538 124.845 122.820 -0.854 0.000 2.024 58 A HA -0.184 4.135 4.320 -0.001 0.000 0.220 58 A C 2.040 179.348 177.584 -0.460 0.000 1.164 58 A CA 1.828 53.422 52.037 -0.739 0.000 0.643 58 A CB -0.374 17.968 19.000 -1.097 0.000 0.806 58 A HN 0.553 nan 8.150 nan 0.000 0.451 59 S N -0.714 114.794 115.700 -0.319 0.000 2.537 59 S HA -0.092 4.377 4.470 -0.001 0.000 0.240 59 S C 0.564 175.088 174.600 -0.127 0.000 0.981 59 S CA 1.257 59.351 58.200 -0.176 0.000 0.948 59 S CB -0.233 62.895 63.200 -0.121 0.000 0.759 59 S HN 0.486 nan 8.310 nan 0.000 0.531 60 D N 0.771 121.073 120.400 -0.164 0.000 2.440 60 D HA 0.284 4.924 4.640 -0.001 0.000 0.216 60 D C -0.399 175.868 176.300 -0.056 0.000 1.150 60 D CA 0.092 54.032 54.000 -0.100 0.000 0.832 60 D CB 0.888 41.620 40.800 -0.113 0.000 0.992 60 D HN 0.340 nan 8.370 nan 0.000 0.502 61 S N -0.024 115.651 115.700 -0.042 0.000 2.498 61 S HA 0.246 4.715 4.470 -0.001 0.000 0.317 61 S C 1.290 175.978 174.600 0.148 0.000 1.090 61 S CA -0.517 57.736 58.200 0.089 0.000 1.089 61 S CB 1.094 64.422 63.200 0.215 0.000 0.997 61 S HN 0.065 nan 8.310 nan 0.000 0.470 62 S N 3.172 118.950 115.700 0.130 0.000 2.428 62 S HA -0.073 4.397 4.470 -0.001 0.000 0.230 62 S C 1.382 176.081 174.600 0.166 0.000 1.014 62 S CA 0.977 59.254 58.200 0.128 0.000 0.957 62 S CB -0.408 62.846 63.200 0.090 0.000 0.784 62 S HN 0.778 nan 8.310 nan 0.000 0.499 63 S N -0.045 115.771 115.700 0.194 0.000 2.634 63 S HA 0.238 4.708 4.470 -0.001 0.000 0.221 63 S C 0.052 174.802 174.600 0.251 0.000 0.952 63 S CA -0.824 57.489 58.200 0.188 0.000 0.930 63 S CB -0.867 62.426 63.200 0.155 0.000 0.780 63 S HN 0.623 nan 8.310 nan 0.000 0.498 64 Y N 3.226 123.634 120.300 0.180 0.000 2.346 64 Y HA 0.405 4.954 4.550 -0.001 0.000 0.330 64 Y C -0.201 175.799 175.900 0.167 0.000 1.178 64 Y CA -0.321 57.912 58.100 0.222 0.000 1.331 64 Y CB 0.573 39.209 38.460 0.294 0.000 1.253 64 Y HN -0.053 nan 8.280 nan 0.000 0.529 65 K N 6.228 126.322 120.400 -0.510 0.000 2.463 65 K HA 0.120 4.440 4.320 -0.001 0.000 0.255 65 K C -0.886 175.245 176.600 -0.782 0.000 0.942 65 K CA -0.760 55.242 56.287 -0.474 0.000 0.814 65 K CB 1.300 33.686 32.500 -0.190 0.000 1.122 65 K HN 0.860 nan 8.250 nan 0.000 0.425 66 H N 3.314 121.962 119.070 -0.704 0.000 2.871 66 H HA 0.026 4.581 4.556 -0.001 0.000 0.355 66 H C -0.459 174.759 175.328 -0.184 0.000 1.092 66 H CA 1.147 56.972 56.048 -0.373 0.000 1.420 66 H CB 1.035 30.778 29.762 -0.032 0.000 1.400 66 H HN 0.757 nan 8.280 nan 0.000 0.604 67 N N 1.928 120.136 118.700 -0.819 0.000 3.233 67 N HA 0.035 4.774 4.740 -0.001 0.000 0.244 67 N C 1.131 176.196 175.510 -0.741 0.000 1.007 67 N CA 0.930 53.595 53.050 -0.642 0.000 1.103 67 N CB 0.385 38.691 38.487 -0.301 0.000 1.573 67 N HN 0.846 nan 8.380 nan 0.000 0.694 68 G N 0.431 109.004 108.800 -0.377 0.000 2.234 68 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.235 68 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.235 68 G C 0.090 174.960 174.900 -0.050 0.000 0.997 68 G CA 0.557 45.534 45.100 -0.205 0.000 0.623 68 G HN 0.486 nan 8.290 nan 0.000 0.514 69 T N 2.080 116.605 114.554 -0.048 0.000 2.867 69 T HA 0.393 4.743 4.350 -0.001 0.000 0.297 69 T C 0.530 175.258 174.700 0.046 0.000 0.989 69 T CA 0.499 62.591 62.100 -0.014 0.000 1.159 69 T CB 0.622 69.464 68.868 -0.042 0.000 0.928 69 T HN 0.432 nan 8.240 nan 0.000 0.538 70 E N 2.263 122.487 120.200 0.041 0.000 2.383 70 E HA 0.532 4.881 4.350 -0.001 0.000 0.264 70 E C -0.133 176.471 176.600 0.007 0.000 1.050 70 E CA -0.362 56.073 56.400 0.058 0.000 0.896 70 E CB 0.670 30.393 29.700 0.038 0.000 0.982 70 E HN 0.500 nan 8.360 nan 0.000 0.424 71 L N -0.459 120.753 121.223 -0.018 0.000 2.549 71 L HA 0.557 4.897 4.340 -0.001 0.000 0.259 71 L C -1.269 175.539 176.870 -0.103 0.000 0.934 71 L CA -0.625 54.179 54.840 -0.061 0.000 0.865 71 L CB 2.436 44.457 42.059 -0.064 0.000 1.352 71 L HN 0.336 nan 8.230 nan 0.000 0.410 72 T N 4.863 119.351 114.554 -0.110 0.000 2.779 72 T HA 0.616 4.966 4.350 -0.001 0.000 0.280 72 T C -0.401 174.191 174.700 -0.181 0.000 0.987 72 T CA -0.312 61.701 62.100 -0.145 0.000 0.966 72 T CB 1.253 70.055 68.868 -0.109 0.000 0.933 72 T HN 0.471 nan 8.240 nan 0.000 0.442 73 L N 4.192 125.261 121.223 -0.258 0.000 2.298 73 L HA 0.538 4.877 4.340 -0.001 0.000 0.284 73 L C 0.380 177.004 176.870 -0.410 0.000 1.013 73 L CA -0.771 53.859 54.840 -0.349 0.000 0.824 73 L CB 1.225 43.060 42.059 -0.373 0.000 1.221 73 L HN 0.363 nan 8.230 nan 0.000 0.418 74 R N 2.911 123.161 120.500 -0.418 0.000 2.294 74 R HA 0.582 4.922 4.340 -0.001 0.000 0.319 74 R C -1.329 174.695 176.300 -0.461 0.000 0.984 74 R CA -0.549 55.364 56.100 -0.313 0.000 0.861 74 R CB 1.419 31.622 30.300 -0.162 0.000 1.104 74 R HN 0.352 nan 8.270 nan 0.000 0.451 75 Y N -0.562 119.763 120.300 0.041 0.000 2.630 75 Y HA 0.186 4.736 4.550 -0.000 0.000 0.337 75 Y C 1.491 177.408 175.900 0.029 0.000 1.051 75 Y CA -0.793 57.344 58.100 0.061 0.000 1.121 75 Y CB 1.786 40.313 38.460 0.112 0.000 1.299 75 Y HN 0.517 nan 8.280 nan 0.000 0.498 76 S N -0.220 115.606 115.700 0.210 0.000 2.387 76 S HA -0.162 4.307 4.470 -0.001 0.000 0.230 76 S C 1.312 175.943 174.600 0.052 0.000 1.035 76 S CA 2.127 60.383 58.200 0.094 0.000 1.014 76 S CB -0.461 62.785 63.200 0.077 0.000 0.836 76 S HN 0.830 nan 8.310 nan 0.000 0.466 77 T N -1.621 112.972 114.554 0.065 0.000 3.174 77 T HA 0.603 4.952 4.350 -0.001 0.000 0.269 77 T C 0.318 174.991 174.700 -0.045 0.000 1.017 77 T CA 0.143 62.221 62.100 -0.037 0.000 0.899 77 T CB 0.706 69.511 68.868 -0.105 0.000 1.077 77 T HN 0.454 nan 8.240 nan 0.000 0.552 78 G N 0.117 108.955 108.800 0.064 0.000 2.339 78 G HA2 0.454 4.414 3.960 -0.001 0.000 0.302 78 G HA3 0.454 4.414 3.960 -0.001 0.000 0.302 78 G C -1.399 173.637 174.900 0.226 0.000 1.425 78 G CA -0.671 44.488 45.100 0.099 0.000 0.899 78 G HN 0.295 nan 8.290 nan 0.000 0.619 79 T N -0.695 113.979 114.554 0.200 0.000 2.903 79 T HA 0.829 5.179 4.350 -0.001 0.000 0.299 79 T C -0.327 174.378 174.700 0.008 0.000 1.093 79 T CA -0.217 61.934 62.100 0.085 0.000 1.002 79 T CB 1.778 70.644 68.868 -0.003 0.000 1.127 79 T HN 1.873 nan 8.240 nan 0.000 0.488 80 V N -1.282 118.511 119.914 -0.201 0.000 2.971 80 V HA 0.945 5.064 4.120 -0.001 0.000 0.309 80 V C -0.672 175.191 176.094 -0.385 0.000 1.130 80 V CA -0.682 61.356 62.300 -0.436 0.000 0.964 80 V CB 2.039 33.297 31.823 -0.941 0.000 1.029 80 V HN 0.835 nan 8.190 nan 0.000 0.427 81 S N 0.879 116.371 115.700 -0.346 0.000 2.566 81 S HA 1.037 5.507 4.470 -0.001 0.000 0.298 81 S C 0.184 174.637 174.600 -0.245 0.000 1.083 81 S CA 0.205 58.258 58.200 -0.245 0.000 0.978 81 S CB 1.806 64.916 63.200 -0.150 0.000 1.073 81 S HN 1.755 nan 8.310 nan 0.000 0.491 82 G N 0.869 109.566 108.800 -0.171 0.000 2.510 82 G HA2 0.615 4.575 3.960 -0.001 0.000 0.277 82 G HA3 0.615 4.575 3.960 -0.001 0.000 0.277 82 G C -2.011 172.867 174.900 -0.036 0.000 1.223 82 G CA -0.529 44.468 45.100 -0.172 0.000 0.887 82 G HN 0.805 nan 8.290 nan 0.000 0.485 83 F N -1.222 118.676 119.950 -0.087 0.000 2.662 83 F HA 0.833 5.359 4.527 -0.000 0.000 0.312 83 F C -0.866 174.845 175.800 -0.147 0.000 1.113 83 F CA -1.600 56.343 58.000 -0.094 0.000 0.951 83 F CB 1.042 40.009 39.000 -0.055 0.000 1.344 83 F HN 0.425 nan 8.300 nan 0.000 0.462 84 L N 2.061 123.306 121.223 0.036 0.000 2.349 84 L HA 0.618 4.958 4.340 -0.001 0.000 0.275 84 L C 0.087 176.871 176.870 -0.143 0.000 1.115 84 L CA -0.116 54.636 54.840 -0.146 0.000 0.820 84 L CB 1.278 43.259 42.059 -0.131 0.000 1.135 84 L HN 0.772 nan 8.230 nan 0.000 0.445 85 S N 1.220 116.649 115.700 -0.452 0.000 2.661 85 S HA 0.523 4.992 4.470 -0.001 0.000 0.285 85 S C -1.268 173.039 174.600 -0.489 0.000 1.138 85 S CA -0.669 57.282 58.200 -0.415 0.000 0.855 85 S CB 2.433 65.424 63.200 -0.349 0.000 1.136 85 S HN 0.595 nan 8.310 nan 0.000 0.484 86 Q N 1.235 120.887 119.800 -0.247 0.000 2.289 86 Q HA 0.551 4.890 4.340 -0.001 0.000 0.270 86 Q C -2.169 173.914 176.000 0.138 0.000 1.038 86 Q CA -0.438 55.342 55.803 -0.039 0.000 0.812 86 Q CB 1.731 30.415 28.738 -0.089 0.000 1.300 86 Q HN 0.684 nan 8.270 nan 0.000 0.427 87 D N 2.462 123.028 120.400 0.277 0.000 2.779 87 D HA 0.367 5.006 4.640 -0.001 0.000 0.331 87 D C -1.414 174.968 176.300 0.136 0.000 1.331 87 D CA -0.496 53.656 54.000 0.254 0.000 0.866 87 D CB 1.512 42.560 40.800 0.412 0.000 1.409 87 D HN 0.551 nan 8.370 nan 0.000 0.486 88 I N 1.524 122.157 120.570 0.104 0.000 2.371 88 I HA 0.327 4.497 4.170 -0.001 0.000 0.290 88 I C -0.123 175.994 176.117 -0.001 0.000 1.028 88 I CA 0.005 61.336 61.300 0.052 0.000 1.345 88 I CB 0.678 38.721 38.000 0.070 0.000 1.407 88 I HN 0.198 nan 8.210 nan 0.000 0.501 89 I N 6.026 126.579 120.570 -0.030 0.000 2.406 89 I HA 0.315 4.484 4.170 -0.001 0.000 0.290 89 I C -0.502 175.607 176.117 -0.014 0.000 0.999 89 I CA -0.474 60.785 61.300 -0.067 0.000 1.124 89 I CB 1.691 39.615 38.000 -0.126 0.000 1.289 89 I HN 0.434 nan 8.210 nan 0.000 0.441 90 T N 5.806 120.363 114.554 0.006 0.000 2.772 90 T HA 0.511 4.860 4.350 -0.001 0.000 0.288 90 T C -0.274 174.454 174.700 0.045 0.000 0.994 90 T CA -0.537 61.580 62.100 0.029 0.000 0.951 90 T CB 1.385 70.276 68.868 0.039 0.000 0.933 90 T HN 0.267 nan 8.240 nan 0.000 0.447 91 V N 1.134 121.080 119.914 0.052 0.000 2.487 91 V HA 0.731 4.851 4.120 -0.001 0.000 0.298 91 V C 1.130 177.253 176.094 0.048 0.000 1.028 91 V CA -0.944 61.404 62.300 0.080 0.000 0.860 91 V CB 0.967 32.856 31.823 0.111 0.000 0.991 91 V HN 1.104 nan 8.190 nan 0.000 0.427 92 G N 2.722 111.545 108.800 0.038 0.000 2.361 92 G HA2 0.060 4.019 3.960 -0.001 0.000 0.294 92 G HA3 0.060 4.019 3.960 -0.001 0.000 0.294 92 G C 1.279 176.193 174.900 0.023 0.000 1.004 92 G CA 1.234 46.344 45.100 0.016 0.000 0.870 92 G HN 2.459 nan 8.290 nan 0.000 0.510 93 G N -1.960 106.858 108.800 0.030 0.000 2.284 93 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.230 93 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.230 93 G C 0.397 175.312 174.900 0.024 0.000 1.021 93 G CA 0.302 45.417 45.100 0.026 0.000 0.619 93 G HN 1.224 nan 8.290 nan 0.000 0.510 94 I N 2.090 122.674 120.570 0.024 0.000 2.519 94 I HA 0.523 4.693 4.170 -0.001 0.000 0.287 94 I C 0.414 176.542 176.117 0.018 0.000 1.047 94 I CA 0.128 61.439 61.300 0.017 0.000 1.381 94 I CB 1.762 39.770 38.000 0.013 0.000 1.417 94 I HN 0.004 nan 8.210 nan 0.000 0.540 95 T N 5.907 120.469 114.554 0.013 0.000 2.809 95 T HA 0.625 4.974 4.350 -0.001 0.000 0.284 95 T C -0.545 174.159 174.700 0.007 0.000 0.992 95 T CA -0.543 61.566 62.100 0.014 0.000 0.957 95 T CB 0.985 69.865 68.868 0.019 0.000 0.942 95 T HN 0.417 nan 8.240 nan 0.000 0.439 96 V N 1.374 121.291 119.914 0.005 0.000 2.914 96 V HA 0.805 4.924 4.120 -0.001 0.000 0.314 96 V C 0.178 176.278 176.094 0.011 0.000 1.084 96 V CA -0.852 61.449 62.300 0.002 0.000 0.963 96 V CB 1.777 33.597 31.823 -0.006 0.000 1.025 96 V HN 0.708 nan 8.190 nan 0.000 0.432 100 M N 4.528 124.190 119.600 0.104 0.000 2.080 100 M HA 0.472 4.952 4.480 -0.001 0.000 0.350 100 M C -1.055 175.305 176.300 0.100 0.000 1.173 100 M CA -0.256 55.077 55.300 0.054 0.000 1.052 100 M CB -0.222 32.370 32.600 -0.013 0.000 1.577 100 M HN 0.657 nan 8.290 nan 0.000 0.455 101 F N 1.088 120.978 119.950 -0.101 0.000 2.691 101 F HA 0.957 5.484 4.527 -0.000 0.000 0.334 101 F C -0.036 175.695 175.800 -0.115 0.000 1.107 101 F CA -1.467 56.465 58.000 -0.113 0.000 0.991 101 F CB 0.672 39.562 39.000 -0.182 0.000 1.400 101 F HN 0.448 nan 8.300 nan 0.000 0.503 102 G N 0.100 108.839 108.800 -0.102 0.000 2.371 102 G HA2 0.493 4.453 3.960 -0.001 0.000 0.326 102 G HA3 0.493 4.453 3.960 -0.001 0.000 0.326 102 G C -1.525 173.232 174.900 -0.238 0.000 1.127 102 G CA -0.665 44.296 45.100 -0.232 0.000 0.885 102 G HN 0.668 nan 8.290 nan 0.000 0.477 103 E N 1.364 121.224 120.200 -0.568 0.000 2.055 103 E HA 0.263 4.613 4.350 -0.001 0.000 0.274 103 E C -0.548 175.736 176.600 -0.526 0.000 0.949 103 E CA -0.398 55.682 56.400 -0.534 0.000 0.775 103 E CB 2.058 31.177 29.700 -0.968 0.000 1.097 103 E HN 0.163 nan 8.360 nan 0.000 0.404 104 V N 3.432 123.215 119.914 -0.217 0.000 2.488 104 V HA 0.034 4.154 4.120 -0.001 0.000 0.277 104 V C 1.283 177.253 176.094 -0.206 0.000 1.046 104 V CA 0.475 62.618 62.300 -0.262 0.000 0.986 104 V CB 1.209 32.846 31.823 -0.311 0.000 0.989 104 V HN 0.827 nan 8.190 nan 0.000 0.475 105 T N 0.692 115.126 114.554 -0.199 0.000 2.959 105 T HA 0.288 4.638 4.350 -0.001 0.000 0.254 105 T C 0.320 174.871 174.700 -0.249 0.000 1.003 105 T CA -0.174 61.867 62.100 -0.097 0.000 0.950 105 T CB 0.231 69.138 68.868 0.066 0.000 1.090 105 T HN 0.614 nan 8.240 nan 0.000 0.503 106 E N 1.221 121.177 120.200 -0.407 0.000 2.186 106 E HA 0.490 4.840 4.350 -0.001 0.000 0.255 106 E C -1.497 174.626 176.600 -0.795 0.000 0.881 106 E CA -0.241 55.702 56.400 -0.762 0.000 0.752 106 E CB 1.851 31.314 29.700 -0.396 0.000 1.176 106 E HN 0.269 nan 8.360 nan 0.000 0.421 107 M N 4.910 123.870 119.600 -1.067 0.000 2.022 107 M HA 0.303 4.783 4.480 -0.001 0.000 0.298 107 M C -2.677 173.538 176.300 -0.142 0.000 0.909 107 M CA -2.124 52.837 55.300 -0.564 0.000 0.914 107 M CB 1.662 34.011 32.600 -0.418 0.000 1.486 107 M HN 0.162 nan 8.290 nan 0.000 0.415 108 P HA 0.114 nan 4.420 nan 0.000 0.269 108 P C -0.071 177.436 177.300 0.344 0.000 1.215 108 P CA 0.083 63.369 63.100 0.309 0.000 0.780 108 P CB 0.675 32.520 31.700 0.241 0.000 0.898 109 A N 2.880 125.847 122.820 0.244 0.000 2.066 109 A HA 0.016 4.336 4.320 -0.001 0.000 0.218 109 A C 0.927 178.556 177.584 0.075 0.000 1.157 109 A CA 1.151 53.282 52.037 0.157 0.000 0.670 109 A CB -0.344 18.712 19.000 0.093 0.000 0.804 109 A HN 0.464 nan 8.150 nan 0.000 0.453 110 L N 0.523 121.774 121.223 0.048 0.000 2.342 110 L HA 0.334 4.674 4.340 -0.001 0.000 0.276 110 L C -2.023 174.766 176.870 -0.134 0.000 0.997 110 L CA -1.097 53.709 54.840 -0.056 0.000 0.838 110 L CB 1.776 43.824 42.059 -0.020 0.000 1.224 110 L HN 0.113 nan 8.230 nan 0.000 0.416 111 P HA 0.050 nan 4.420 nan 0.000 0.252 111 P C 1.329 178.379 177.300 -0.417 0.000 1.218 111 P CA 0.273 63.111 63.100 -0.437 0.000 0.807 111 P CB 0.306 31.683 31.700 -0.539 0.000 1.072 112 F N -0.282 119.643 119.950 -0.041 0.000 2.287 112 F HA -0.093 4.434 4.527 -0.000 0.000 0.301 112 F C 2.356 178.145 175.800 -0.019 0.000 1.069 112 F CA 0.978 58.934 58.000 -0.072 0.000 1.372 112 F CB -1.052 37.917 39.000 -0.052 0.000 1.056 112 F HN -0.139 nan 8.300 nan 0.000 0.523 113 M N -0.623 119.023 119.600 0.077 0.000 2.492 113 M HA 0.009 4.489 4.480 -0.001 0.000 0.262 113 M C 1.702 177.936 176.300 -0.111 0.000 1.090 113 M CA 1.141 56.424 55.300 -0.027 0.000 1.110 113 M CB -0.697 31.842 32.600 -0.102 0.000 1.407 113 M HN 0.233 nan 8.290 nan 0.000 0.470 114 L N -0.709 120.450 121.223 -0.107 0.000 2.592 114 L HA 0.230 4.570 4.340 -0.001 0.000 0.227 114 L C 0.985 177.760 176.870 -0.159 0.000 1.127 114 L CA -0.479 54.289 54.840 -0.120 0.000 0.884 114 L CB -0.402 41.599 42.059 -0.097 0.000 1.065 114 L HN 0.011 nan 8.230 nan 0.000 0.457 115 A N 0.354 123.040 122.820 -0.222 0.000 2.362 115 A HA 0.177 4.496 4.320 -0.001 0.000 0.276 115 A C 1.091 178.428 177.584 -0.412 0.000 1.153 115 A CA -0.339 51.397 52.037 -0.501 0.000 0.813 115 A CB 0.353 18.772 19.000 -0.968 0.000 1.081 115 A HN 0.149 nan 8.150 nan 0.000 0.507 116 E N 1.556 121.494 120.200 -0.436 0.000 2.274 116 E HA -0.038 4.312 4.350 -0.001 0.000 0.194 116 E C 0.132 176.411 176.600 -0.534 0.000 0.996 116 E CA 0.640 56.764 56.400 -0.461 0.000 0.840 116 E CB -0.165 29.231 29.700 -0.507 0.000 0.772 116 E HN 0.763 nan 8.360 nan 0.000 0.491 117 F N -0.483 119.194 119.950 -0.456 0.000 2.410 117 F HA 0.401 4.928 4.527 -0.001 0.000 0.324 117 F C 1.015 176.691 175.800 -0.207 0.000 1.093 117 F CA -1.019 56.729 58.000 -0.420 0.000 1.028 117 F CB 0.485 39.258 39.000 -0.379 0.000 1.309 117 F HN -0.375 nan 8.300 nan 0.000 0.499 118 D N -0.494 119.880 120.400 -0.042 0.000 2.490 118 D HA 0.283 4.923 4.640 -0.001 0.000 0.244 118 D C 0.862 176.998 176.300 -0.273 0.000 0.979 118 D CA 1.014 54.934 54.000 -0.134 0.000 0.924 118 D CB 0.468 41.371 40.800 0.171 0.000 1.075 118 D HN 0.734 nan 8.370 nan 0.000 0.488 119 G N -0.229 108.379 108.800 -0.321 0.000 2.947 119 G HA2 0.536 4.495 3.960 -0.001 0.000 0.293 119 G HA3 0.536 4.495 3.960 -0.001 0.000 0.293 119 G C -1.554 172.826 174.900 -0.867 0.000 1.243 119 G CA -0.290 44.186 45.100 -1.040 0.000 0.802 119 G HN -0.029 nan 8.290 nan 0.000 0.560 120 V N -0.460 118.708 119.914 -1.244 0.000 2.876 120 V HA 0.614 4.733 4.120 -0.001 0.000 0.312 120 V C -0.714 175.012 176.094 -0.613 0.000 1.085 120 V CA -0.674 61.155 62.300 -0.785 0.000 0.945 120 V CB 2.000 33.500 31.823 -0.539 0.000 1.017 120 V HN 0.548 nan 8.190 nan 0.000 0.428 121 V N 2.689 122.291 119.914 -0.520 0.000 2.350 121 V HA 0.606 4.726 4.120 -0.001 0.000 0.285 121 V C 0.734 176.727 176.094 -0.168 0.000 1.014 121 V CA -0.373 61.702 62.300 -0.375 0.000 0.831 121 V CB 1.505 33.005 31.823 -0.538 0.000 1.000 121 V HN 1.011 nan 8.190 nan 0.000 0.433 122 G N 4.769 113.542 108.800 -0.045 0.000 2.380 122 G HA2 0.443 4.403 3.960 -0.001 0.000 0.262 122 G HA3 0.443 4.403 3.960 -0.001 0.000 0.262 122 G C 0.324 175.230 174.900 0.009 0.000 1.243 122 G CA -0.395 44.727 45.100 0.035 0.000 0.865 122 G HN 0.508 nan 8.290 nan 0.000 0.513 123 M N 2.644 122.236 119.600 -0.014 0.000 2.484 123 M HA 0.231 4.711 4.480 -0.001 0.000 0.307 123 M C 1.111 177.453 176.300 0.070 0.000 1.149 123 M CA -0.833 54.387 55.300 -0.132 0.000 0.972 123 M CB 0.381 32.782 32.600 -0.331 0.000 1.400 123 M HN 0.551 nan 8.290 nan 0.000 0.508 124 G N -0.436 108.447 108.800 0.139 0.000 2.583 124 G HA2 0.602 4.561 3.960 -0.001 0.000 0.280 124 G HA3 0.602 4.561 3.960 -0.001 0.000 0.280 124 G C -0.741 174.158 174.900 -0.002 0.000 1.376 124 G CA -0.488 44.725 45.100 0.188 0.000 1.043 124 G HN 0.133 nan 8.290 nan 0.000 0.538 125 F N -1.165 118.796 119.950 0.017 0.000 2.370 125 F HA 0.368 4.895 4.527 -0.001 0.000 0.319 125 F C 1.615 177.420 175.800 0.008 0.000 1.129 125 F CA -0.513 57.476 58.000 -0.018 0.000 1.109 125 F CB 1.490 40.418 39.000 -0.121 0.000 1.262 125 F HN 0.253 nan 8.300 nan 0.000 0.534 126 I N 0.622 121.337 120.570 0.241 0.000 2.756 126 I HA -0.184 3.986 4.170 -0.001 0.000 0.262 126 I C 1.612 177.785 176.117 0.095 0.000 1.225 126 I CA 1.064 62.443 61.300 0.131 0.000 1.472 126 I CB -0.113 37.946 38.000 0.099 0.000 1.094 126 I HN 0.645 nan 8.210 nan 0.000 0.454 127 E N 0.491 120.747 120.200 0.094 0.000 2.110 127 E HA -0.228 4.122 4.350 -0.001 0.000 0.193 127 E C 1.747 178.369 176.600 0.037 0.000 0.988 127 E CA 1.030 57.446 56.400 0.027 0.000 0.804 127 E CB -0.073 29.600 29.700 -0.045 0.000 0.745 127 E HN 0.470 nan 8.360 nan 0.000 0.458 128 Q N -0.478 119.369 119.800 0.078 0.000 2.360 128 Q HA 0.267 4.607 4.340 -0.001 0.000 0.202 128 Q C -0.171 175.864 176.000 0.057 0.000 0.915 128 Q CA 0.182 56.026 55.803 0.068 0.000 0.943 128 Q CB 0.606 29.410 28.738 0.110 0.000 1.064 128 Q HN 0.130 nan 8.270 nan 0.000 0.511 129 A N 1.305 124.159 122.820 0.057 0.000 2.404 129 A HA 0.303 4.623 4.320 -0.001 0.000 0.273 129 A C -0.018 177.577 177.584 0.018 0.000 1.144 129 A CA -0.421 51.644 52.037 0.047 0.000 0.806 129 A CB -0.031 19.000 19.000 0.052 0.000 1.080 129 A HN 0.124 nan 8.150 nan 0.000 0.509 130 I N 2.178 122.750 120.570 0.003 0.000 2.588 130 I HA 0.387 4.557 4.170 -0.001 0.000 0.283 130 I C 1.487 177.596 176.117 -0.014 0.000 1.119 130 I CA 1.833 63.121 61.300 -0.020 0.000 1.419 130 I CB 0.966 38.937 38.000 -0.049 0.000 1.394 130 I HN 1.088 nan 8.210 nan 0.000 0.562 131 G N 4.906 113.695 108.800 -0.019 0.000 2.179 131 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.260 131 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.260 131 G C 0.875 175.768 174.900 -0.011 0.000 0.977 131 G CA 0.299 45.388 45.100 -0.019 0.000 0.641 131 G HN 0.618 nan 8.290 nan 0.000 0.533 132 R N -2.313 118.186 120.500 -0.002 0.000 3.863 132 R HA -0.177 4.163 4.340 -0.001 0.000 0.313 132 R C 0.962 177.267 176.300 0.007 0.000 1.202 132 R CA 1.360 57.463 56.100 0.004 0.000 0.852 132 R CB -2.513 27.786 30.300 -0.002 0.000 1.292 132 R HN 1.880 nan 8.270 nan 0.000 0.519 133 V N -0.648 119.271 119.914 0.008 0.000 2.686 133 V HA 0.376 4.495 4.120 -0.001 0.000 0.295 133 V C 0.715 176.824 176.094 0.025 0.000 1.055 133 V CA -0.107 62.199 62.300 0.009 0.000 1.050 133 V CB 1.522 33.346 31.823 0.001 0.000 0.984 133 V HN 0.247 nan 8.190 nan 0.000 0.482 134 T N 8.966 123.534 114.554 0.023 0.000 2.902 134 T HA 0.236 4.586 4.350 -0.001 0.000 0.301 134 T C -2.317 172.408 174.700 0.042 0.000 1.012 134 T CA 0.028 62.148 62.100 0.032 0.000 1.151 134 T CB 0.537 69.418 68.868 0.022 0.000 0.946 134 T HN 0.783 nan 8.240 nan 0.000 0.542 135 P HA 0.249 nan 4.420 nan 0.000 0.274 135 P C 1.196 178.531 177.300 0.058 0.000 1.237 135 P CA -0.557 62.581 63.100 0.064 0.000 0.793 135 P CB 0.668 32.416 31.700 0.080 0.000 0.977 136 I N 0.971 121.576 120.570 0.058 0.000 2.226 136 I HA -0.246 3.924 4.170 -0.001 0.000 0.245 136 I C 1.788 177.944 176.117 0.065 0.000 1.100 136 I CA 1.527 62.857 61.300 0.049 0.000 1.374 136 I CB -0.198 37.826 38.000 0.041 0.000 1.057 136 I HN 0.223 nan 8.210 nan 0.000 0.413 137 F N 2.190 122.112 119.950 -0.047 0.000 2.171 137 F HA -0.272 4.255 4.527 -0.001 0.000 0.300 137 F C 1.889 177.695 175.800 0.010 0.000 1.090 137 F CA 1.994 59.969 58.000 -0.042 0.000 1.293 137 F CB -0.383 38.559 39.000 -0.096 0.000 1.013 137 F HN 0.177 nan 8.300 nan 0.000 0.486 138 D N -0.330 120.085 120.400 0.025 0.000 2.117 138 D HA -0.179 4.460 4.640 -0.001 0.000 0.197 138 D C 1.920 178.170 176.300 -0.084 0.000 0.987 138 D CA 1.613 55.599 54.000 -0.024 0.000 0.829 138 D CB -0.635 40.193 40.800 0.047 0.000 0.961 138 D HN 0.400 nan 8.370 nan 0.000 0.460 139 N N 0.051 118.718 118.700 -0.054 0.000 2.104 139 N HA -0.106 4.634 4.740 -0.001 0.000 0.190 139 N C 1.860 177.307 175.510 -0.105 0.000 1.024 139 N CA 0.706 53.722 53.050 -0.056 0.000 0.853 139 N CB -0.023 38.449 38.487 -0.025 0.000 1.008 139 N HN 0.174 nan 8.380 nan 0.000 0.424 140 I N 0.834 121.304 120.570 -0.168 0.000 2.099 140 I HA -0.241 3.929 4.170 -0.001 0.000 0.239 140 I C 1.715 177.666 176.117 -0.276 0.000 1.066 140 I CA 0.877 62.043 61.300 -0.223 0.000 1.324 140 I CB -0.495 37.339 38.000 -0.278 0.000 1.037 140 I HN 0.102 nan 8.210 nan 0.000 0.401 141 I N 1.060 121.380 120.570 -0.417 0.000 2.479 141 I HA -0.282 3.888 4.170 -0.001 0.000 0.258 141 I C 2.589 178.626 176.117 -0.135 0.000 1.165 141 I CA 1.345 62.473 61.300 -0.286 0.000 1.422 141 I CB -1.335 36.518 38.000 -0.246 0.000 1.087 141 I HN 0.157 nan 8.210 nan 0.000 0.441 142 S N -0.728 114.907 115.700 -0.109 0.000 2.461 142 S HA -0.128 4.342 4.470 -0.001 0.000 0.228 142 S C 1.837 176.406 174.600 -0.051 0.000 1.005 142 S CA 0.447 58.611 58.200 -0.061 0.000 0.942 142 S CB -0.018 63.156 63.200 -0.044 0.000 0.776 142 S HN 0.477 nan 8.310 nan 0.000 0.514 143 Q N 0.545 120.307 119.800 -0.062 0.000 2.364 143 Q HA 0.074 4.414 4.340 -0.001 0.000 0.207 143 Q C 1.223 177.201 176.000 -0.037 0.000 0.970 143 Q CA 0.735 56.511 55.803 -0.044 0.000 0.888 143 Q CB -0.220 28.489 28.738 -0.049 0.000 0.951 143 Q HN 0.575 nan 8.270 nan 0.000 0.469 144 G N -0.058 108.715 108.800 -0.046 0.000 2.198 144 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.260 144 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.260 144 G C 0.592 175.478 174.900 -0.023 0.000 1.025 144 G CA 0.540 45.622 45.100 -0.031 0.000 0.769 144 G HN 0.576 nan 8.290 nan 0.000 0.507 145 V N -2.707 117.189 119.914 -0.030 0.000 2.949 145 V HA 0.491 4.610 4.120 -0.001 0.000 0.245 145 V C 1.612 177.704 176.094 -0.003 0.000 1.086 145 V CA 0.654 62.946 62.300 -0.014 0.000 1.097 145 V CB -0.202 31.614 31.823 -0.012 0.000 0.762 145 V HN 0.366 nan 8.190 nan 0.000 0.470 146 L N 1.618 122.836 121.223 -0.009 0.000 2.453 146 L HA 0.184 4.524 4.340 -0.001 0.000 0.272 146 L C 1.778 178.670 176.870 0.036 0.000 1.182 146 L CA 0.284 55.140 54.840 0.026 0.000 0.858 146 L CB 0.315 42.406 42.059 0.052 0.000 1.120 146 L HN 0.213 nan 8.230 nan 0.000 0.474 147 K N 1.737 122.165 120.400 0.048 0.000 2.002 147 K HA -0.074 4.246 4.320 -0.001 0.000 0.209 147 K C 0.193 176.823 176.600 0.050 0.000 1.048 147 K CA 1.369 57.681 56.287 0.043 0.000 0.930 147 K CB 0.273 32.800 32.500 0.046 0.000 0.714 147 K HN 0.625 nan 8.250 nan 0.000 0.438 148 E N -0.424 119.821 120.200 0.074 0.000 2.299 148 E HA 0.092 4.442 4.350 -0.001 0.000 0.265 148 E C -1.283 175.404 176.600 0.146 0.000 0.911 148 E CA -0.523 55.927 56.400 0.083 0.000 0.789 148 E CB 1.796 31.536 29.700 0.066 0.000 1.246 148 E HN -0.011 nan 8.360 nan 0.000 0.427 149 D N 1.427 121.919 120.400 0.154 0.000 3.085 149 D HA 0.113 4.753 4.640 -0.001 0.000 0.243 149 D C -0.958 175.532 176.300 0.316 0.000 1.232 149 D CA 0.149 54.309 54.000 0.266 0.000 0.913 149 D CB 0.115 41.030 40.800 0.192 0.000 1.108 149 D HN 0.187 nan 8.370 nan 0.000 0.468 150 V N -1.563 118.520 119.914 0.282 0.000 3.130 150 V HA 0.855 4.974 4.120 -0.001 0.000 0.310 150 V C -1.038 175.107 176.094 0.086 0.000 1.158 150 V CA -1.157 61.179 62.300 0.061 0.000 1.029 150 V CB 1.844 33.639 31.823 -0.047 0.000 1.057 150 V HN 0.018 nan 8.190 nan 0.000 0.436 151 F N 0.128 119.991 119.950 -0.144 0.000 2.591 151 F HA 0.968 5.495 4.527 -0.000 0.000 0.309 151 F C -0.456 175.286 175.800 -0.096 0.000 1.098 151 F CA -0.663 57.212 58.000 -0.209 0.000 0.937 151 F CB 1.465 40.156 39.000 -0.515 0.000 1.250 151 F HN 0.630 nan 8.300 nan 0.000 0.447 152 S N 1.344 117.042 115.700 -0.005 0.000 2.667 152 S HA 0.803 5.272 4.470 -0.001 0.000 0.292 152 S C -1.744 172.711 174.600 -0.241 0.000 1.126 152 S CA -0.701 57.455 58.200 -0.074 0.000 0.881 152 S CB 1.957 65.130 63.200 -0.045 0.000 1.132 152 S HN 0.506 nan 8.310 nan 0.000 0.492 153 F N 1.356 121.025 119.950 -0.468 0.000 2.540 153 F HA 0.512 5.038 4.527 -0.001 0.000 0.317 153 F C -0.888 174.500 175.800 -0.687 0.000 1.104 153 F CA -0.798 56.913 58.000 -0.482 0.000 0.913 153 F CB 1.539 40.222 39.000 -0.528 0.000 1.170 153 F HN 0.639 nan 8.300 nan 0.000 0.450 154 Y N 4.202 124.279 120.300 -0.372 0.000 2.326 154 Y HA 0.557 5.107 4.550 -0.001 0.000 0.331 154 Y C -2.016 173.873 175.900 -0.017 0.000 0.962 154 Y CA -1.308 56.703 58.100 -0.148 0.000 1.167 154 Y CB 0.559 39.054 38.460 0.057 0.000 1.148 154 Y HN 0.435 nan 8.280 nan 0.000 0.463 155 Y N 5.447 125.328 120.300 -0.699 0.000 2.335 155 Y HA 0.336 4.885 4.550 -0.001 0.000 0.338 155 Y C 0.273 175.669 175.900 -0.840 0.000 0.977 155 Y CA -1.427 56.178 58.100 -0.824 0.000 1.114 155 Y CB 1.359 39.299 38.460 -0.867 0.000 1.182 155 Y HN 0.742 nan 8.280 nan 0.000 0.463 156 N N 2.114 120.539 118.700 -0.458 0.000 2.447 156 N HA 0.441 5.180 4.740 -0.001 0.000 0.271 156 N C -0.544 174.984 175.510 0.031 0.000 1.226 156 N CA -0.728 52.149 53.050 -0.289 0.000 0.980 156 N CB 1.197 39.600 38.487 -0.139 0.000 1.206 156 N HN 0.568 nan 8.380 nan 0.000 0.558 157 R N 0.487 121.009 120.500 0.037 0.000 2.577 157 R HA 0.195 4.534 4.340 -0.001 0.000 0.269 157 R C 0.071 176.401 176.300 0.050 0.000 1.084 157 R CA -0.588 55.548 56.100 0.060 0.000 1.163 157 R CB 0.414 30.740 30.300 0.043 0.000 1.100 157 R HN 0.542 nan 8.270 nan 0.000 0.547 158 D N -0.727 119.692 120.400 0.032 0.000 2.277 158 D HA 0.239 4.879 4.640 -0.001 0.000 0.279 158 D C 0.256 176.568 176.300 0.019 0.000 1.197 158 D CA 0.338 54.342 54.000 0.007 0.000 1.037 158 D CB 0.799 41.585 40.800 -0.024 0.000 1.128 158 D HN 0.510 nan 8.370 nan 0.000 0.531 159 S N -1.864 113.840 115.700 0.006 0.000 5.515 159 S HA 0.367 4.837 4.470 -0.001 0.000 0.145 159 S C -0.704 173.898 174.600 0.003 0.000 1.350 159 S CA 0.229 58.436 58.200 0.012 0.000 1.034 159 S CB 0.454 63.666 63.200 0.020 0.000 2.011 159 S HN 0.738 nan 8.310 nan 0.000 0.655 160 S N 0.207 115.938 115.700 0.053 0.000 2.993 160 S HA 0.072 4.542 4.470 -0.001 0.000 0.447 160 S C -1.459 173.193 174.600 0.086 0.000 0.781 160 S CA -0.519 57.725 58.200 0.074 0.000 1.310 160 S CB -0.709 62.543 63.200 0.087 0.000 1.483 160 S HN 1.408 nan 8.310 nan 0.000 0.459 161 L N 2.333 123.629 121.223 0.121 0.000 2.313 161 L HA 0.679 5.019 4.340 -0.001 0.000 0.282 161 L C 1.514 178.472 176.870 0.147 0.000 1.092 161 L CA 0.664 55.584 54.840 0.133 0.000 0.831 161 L CB 0.472 42.631 42.059 0.167 0.000 1.159 161 L HN 1.093 nan 8.230 nan 0.000 0.442 162 G N 3.390 112.249 108.800 0.099 0.000 2.485 162 G HA2 0.278 4.237 3.960 -0.001 0.000 0.221 162 G HA3 0.278 4.237 3.960 -0.001 0.000 0.221 162 G C 0.663 175.647 174.900 0.141 0.000 1.115 162 G CA 0.687 45.842 45.100 0.092 0.000 0.751 162 G HN 1.231 nan 8.290 nan 0.000 0.567 163 G N -2.235 106.648 108.800 0.138 0.000 2.356 163 G HA2 0.455 4.415 3.960 -0.001 0.000 0.300 163 G HA3 0.455 4.415 3.960 -0.001 0.000 0.300 163 G C -1.779 173.238 174.900 0.196 0.000 1.331 163 G CA 0.001 45.159 45.100 0.097 0.000 0.905 163 G HN 0.599 nan 8.290 nan 0.000 0.587 164 Q N -0.807 119.095 119.800 0.171 0.000 2.503 164 Q HA 0.531 4.870 4.340 -0.001 0.000 0.268 164 Q C -1.808 174.103 176.000 -0.148 0.000 0.982 164 Q CA -0.762 55.077 55.803 0.060 0.000 0.907 164 Q CB 1.988 30.839 28.738 0.188 0.000 1.467 164 Q HN 0.692 nan 8.270 nan 0.000 0.394 165 I N 2.467 122.840 120.570 -0.330 0.000 2.441 165 I HA 0.481 4.650 4.170 -0.001 0.000 0.295 165 I C -0.472 175.492 176.117 -0.255 0.000 0.994 165 I CA -1.048 59.923 61.300 -0.548 0.000 1.144 165 I CB 1.985 39.440 38.000 -0.907 0.000 1.314 165 I HN 0.290 nan 8.210 nan 0.000 0.445 166 V N 7.006 126.835 119.914 -0.142 0.000 2.370 166 V HA 0.362 4.482 4.120 -0.001 0.000 0.283 166 V C -0.007 176.101 176.094 0.024 0.000 1.023 166 V CA -0.559 61.737 62.300 -0.007 0.000 0.857 166 V CB 1.465 33.351 31.823 0.105 0.000 0.985 166 V HN 0.465 nan 8.190 nan 0.000 0.443 167 L N 5.069 126.324 121.223 0.053 0.000 2.255 167 L HA 0.670 5.010 4.340 -0.001 0.000 0.289 167 L C 1.203 178.192 176.870 0.198 0.000 1.046 167 L CA 0.427 55.371 54.840 0.174 0.000 0.816 167 L CB 0.859 43.023 42.059 0.174 0.000 1.197 167 L HN 0.960 nan 8.230 nan 0.000 0.427 168 G N 2.071 111.025 108.800 0.257 0.000 2.231 168 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.206 168 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.206 168 G C 0.214 175.194 174.900 0.134 0.000 0.996 168 G CA -0.240 44.976 45.100 0.195 0.000 0.645 168 G HN 1.056 nan 8.290 nan 0.000 0.498 169 G N -1.216 107.656 108.800 0.120 0.000 2.635 169 G HA2 0.709 4.668 3.960 -0.001 0.000 0.194 169 G HA3 0.709 4.668 3.960 -0.001 0.000 0.194 169 G C -0.915 174.062 174.900 0.127 0.000 1.198 169 G CA 0.887 46.048 45.100 0.100 0.000 0.972 169 G HN 1.115 nan 8.290 nan 0.000 0.520 170 S N -0.664 115.148 115.700 0.188 0.000 2.661 170 S HA 0.649 5.118 4.470 -0.001 0.000 0.285 170 S C -2.030 172.757 174.600 0.311 0.000 1.138 170 S CA -0.456 57.941 58.200 0.329 0.000 0.855 170 S CB 2.145 65.560 63.200 0.359 0.000 1.136 170 S HN 0.663 nan 8.310 nan 0.000 0.484 171 D N 0.989 121.603 120.400 0.357 0.000 2.462 171 D HA 0.444 5.084 4.640 -0.001 0.000 0.245 171 D C -2.169 174.108 176.300 -0.037 0.000 1.122 171 D CA -2.199 51.895 54.000 0.156 0.000 0.864 171 D CB 1.663 42.559 40.800 0.161 0.000 1.098 171 D HN 0.005 nan 8.370 nan 0.000 0.541 172 P HA -0.066 nan 4.420 nan 0.000 0.234 172 P C 0.982 177.874 177.300 -0.680 0.000 1.167 172 P CA 0.429 63.104 63.100 -0.710 0.000 0.763 172 P CB 0.414 31.850 31.700 -0.440 0.000 0.835 173 Q N -0.946 118.545 119.800 -0.515 0.000 2.451 173 Q HA -0.068 4.271 4.340 -0.001 0.000 0.206 173 Q C 0.713 176.290 176.000 -0.705 0.000 0.947 173 Q CA 1.094 56.549 55.803 -0.580 0.000 0.937 173 Q CB -0.593 27.794 28.738 -0.585 0.000 1.025 173 Q HN 0.465 nan 8.270 nan 0.000 0.511 174 H N -1.619 117.236 119.070 -0.358 0.000 2.592 174 H HA 0.167 4.722 4.556 -0.001 0.000 0.279 174 H C -0.818 174.427 175.328 -0.139 0.000 1.089 174 H CA -0.297 55.563 56.048 -0.313 0.000 1.150 174 H CB 0.505 30.007 29.762 -0.434 0.000 1.575 174 H HN 0.102 nan 8.280 nan 0.000 0.547 175 Y N -1.075 119.048 120.300 -0.295 0.000 2.670 175 Y HA 0.509 5.058 4.550 -0.001 0.000 0.334 175 Y C -1.645 174.114 175.900 -0.235 0.000 1.185 175 Y CA -1.538 56.393 58.100 -0.281 0.000 1.053 175 Y CB 1.321 39.468 38.460 -0.522 0.000 1.298 175 Y HN 0.050 nan 8.280 nan 0.000 0.459 176 E N 0.922 121.107 120.200 -0.025 0.000 2.413 176 E HA 0.637 4.987 4.350 -0.001 0.000 0.277 176 E C -0.128 176.461 176.600 -0.019 0.000 0.958 176 E CA -0.976 55.361 56.400 -0.105 0.000 0.779 176 E CB 2.216 31.861 29.700 -0.092 0.000 1.278 176 E HN 1.665 nan 8.360 nan 0.000 0.456 177 G N 1.537 110.310 108.800 -0.046 0.000 2.632 177 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.224 177 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.224 177 G C -0.965 173.900 174.900 -0.058 0.000 1.341 177 G CA -0.240 44.845 45.100 -0.024 0.000 0.880 177 G HN 0.637 nan 8.290 nan 0.000 0.566 178 N N -0.853 117.776 118.700 -0.118 0.000 2.362 178 N HA 0.706 5.445 4.740 -0.001 0.000 0.299 178 N C -0.301 174.893 175.510 -0.526 0.000 1.170 178 N CA -0.598 52.310 53.050 -0.237 0.000 0.825 178 N CB 1.061 39.449 38.487 -0.165 0.000 1.299 178 N HN 0.320 nan 8.380 nan 0.000 0.502 179 F N 0.514 120.222 119.950 -0.403 0.000 2.490 179 F HA 0.138 4.664 4.527 -0.000 0.000 0.336 179 F C 0.732 175.987 175.800 -0.907 0.000 1.178 179 F CA 0.547 58.172 58.000 -0.626 0.000 1.301 179 F CB 0.395 38.918 39.000 -0.795 0.000 1.175 179 F HN 0.322 nan 8.300 nan 0.000 0.593 180 H N 0.483 119.479 119.070 -0.124 0.000 2.906 180 H HA 0.304 4.860 4.556 -0.001 0.000 0.324 180 H C -1.448 173.760 175.328 -0.200 0.000 0.973 180 H CA -0.666 55.365 56.048 -0.027 0.000 1.321 180 H CB 0.770 30.611 29.762 0.132 0.000 1.535 180 H HN 0.388 nan 8.280 nan 0.000 0.518 181 Y N 2.833 123.222 120.300 0.148 0.000 2.313 181 Y HA 0.328 4.878 4.550 -0.001 0.000 0.332 181 Y C -0.137 175.787 175.900 0.040 0.000 1.071 181 Y CA -0.695 57.412 58.100 0.013 0.000 1.169 181 Y CB 0.589 39.028 38.460 -0.034 0.000 1.192 181 Y HN 0.427 nan 8.280 nan 0.000 0.487 182 I N 3.396 124.036 120.570 0.117 0.000 2.441 182 I HA 0.304 4.474 4.170 -0.001 0.000 0.295 182 I C -0.632 175.536 176.117 0.085 0.000 0.994 182 I CA -0.794 60.567 61.300 0.101 0.000 1.144 182 I CB 1.246 39.296 38.000 0.083 0.000 1.314 182 I HN 0.537 nan 8.210 nan 0.000 0.445 183 N N 5.195 123.941 118.700 0.077 0.000 2.508 183 N HA 0.602 5.342 4.740 -0.001 0.000 0.285 183 N C -0.735 174.812 175.510 0.062 0.000 1.144 183 N CA -0.704 52.385 53.050 0.064 0.000 0.978 183 N CB 0.676 39.188 38.487 0.041 0.000 1.180 183 N HN 0.391 nan 8.380 nan 0.000 0.484 184 L N 1.104 122.369 121.223 0.070 0.000 2.464 184 L HA 0.153 4.493 4.340 -0.001 0.000 0.264 184 L C 1.261 178.140 176.870 0.014 0.000 1.199 184 L CA -0.669 54.208 54.840 0.061 0.000 0.818 184 L CB 0.271 42.363 42.059 0.054 0.000 1.102 184 L HN 0.468 nan 8.230 nan 0.000 0.473 185 I N 0.314 120.887 120.570 0.006 0.000 2.286 185 I HA -0.126 4.044 4.170 -0.001 0.000 0.248 185 I C 0.870 176.959 176.117 -0.046 0.000 1.115 185 I CA 1.514 62.806 61.300 -0.013 0.000 1.392 185 I CB -1.113 36.881 38.000 -0.011 0.000 1.065 185 I HN 0.814 nan 8.210 nan 0.000 0.418 186 K N -1.506 118.841 120.400 -0.088 0.000 2.625 186 K HA 0.331 4.650 4.320 -0.001 0.000 0.284 186 K C -0.724 175.716 176.600 -0.268 0.000 0.984 186 K CA -0.682 55.521 56.287 -0.141 0.000 0.865 186 K CB 0.855 33.281 32.500 -0.123 0.000 1.468 186 K HN -0.252 nan 8.250 nan 0.000 0.407 187 T N 0.401 114.764 114.554 -0.318 0.000 2.860 187 T HA 0.444 4.794 4.350 -0.001 0.000 0.299 187 T C 1.144 175.354 174.700 -0.816 0.000 1.045 187 T CA 1.032 62.763 62.100 -0.616 0.000 1.071 187 T CB 0.859 69.445 68.868 -0.471 0.000 0.985 187 T HN 1.091 nan 8.240 nan 0.000 0.537 188 G N -0.204 107.556 108.800 -1.733 0.000 2.253 188 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.209 188 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.209 188 G C -0.039 174.435 174.900 -0.710 0.000 0.997 188 G CA 0.003 44.389 45.100 -1.190 0.000 0.640 188 G HN 1.125 nan 8.290 nan 0.000 0.496 189 V N 0.342 119.876 119.914 -0.633 0.000 2.777 189 V HA 0.663 4.783 4.120 -0.001 0.000 0.306 189 V C -0.961 175.162 176.094 0.049 0.000 1.112 189 V CA -1.101 61.143 62.300 -0.093 0.000 0.917 189 V CB 1.088 32.903 31.823 -0.015 0.000 1.018 189 V HN 0.430 nan 8.190 nan 0.000 0.426 190 W N 5.506 127.013 121.300 0.344 0.000 1.319 190 W HA 0.415 5.074 4.660 -0.000 0.000 0.506 190 W C 0.554 177.188 176.519 0.191 0.000 0.626 190 W CA 0.069 57.606 57.345 0.320 0.000 2.268 190 W CB 0.065 29.746 29.460 0.368 0.000 1.536 190 W HN 0.647 nan 8.180 nan 0.000 0.199 191 Q N 2.436 122.412 119.800 0.294 0.000 2.413 191 Q HA 0.737 5.077 4.340 -0.001 0.000 0.276 191 Q C -0.524 175.555 176.000 0.133 0.000 1.099 191 Q CA -0.898 55.017 55.803 0.186 0.000 0.814 191 Q CB 2.038 30.851 28.738 0.125 0.000 1.379 191 Q HN 0.416 nan 8.270 nan 0.000 0.436 192 I N -1.379 119.250 120.570 0.099 0.000 3.191 192 I HA 0.510 4.680 4.170 -0.001 0.000 0.313 192 I C -1.163 174.977 176.117 0.039 0.000 1.193 192 I CA -1.313 60.028 61.300 0.068 0.000 0.968 192 I CB 2.029 40.073 38.000 0.074 0.000 1.262 192 I HN 0.466 nan 8.210 nan 0.000 0.456 193 Q N 2.805 122.617 119.800 0.020 0.000 2.304 193 Q HA 0.490 4.830 4.340 -0.001 0.000 0.260 193 Q C -0.976 175.001 176.000 -0.037 0.000 0.965 193 Q CA 0.249 56.049 55.803 -0.005 0.000 0.898 193 Q CB 1.089 29.819 28.738 -0.014 0.000 1.196 193 Q HN 0.727 nan 8.270 nan 0.000 0.402 194 M N 3.453 123.020 119.600 -0.054 0.000 2.259 194 M HA 0.460 4.940 4.480 -0.001 0.000 0.304 194 M C -1.459 174.759 176.300 -0.137 0.000 1.019 194 M CA -0.738 54.499 55.300 -0.104 0.000 0.922 194 M CB 1.267 33.800 32.600 -0.111 0.000 1.600 194 M HN 0.425 nan 8.290 nan 0.000 0.433 195 K N 3.811 124.063 120.400 -0.246 0.000 2.432 195 K HA 0.746 5.065 4.320 -0.001 0.000 0.226 195 K C -0.347 176.176 176.600 -0.127 0.000 1.057 195 K CA -0.347 55.805 56.287 -0.225 0.000 1.034 195 K CB 0.583 32.862 32.500 -0.369 0.000 1.561 195 K HN 0.920 nan 8.250 nan 0.000 0.492 196 G N -0.128 108.619 108.800 -0.088 0.000 2.712 196 G HA2 0.010 3.970 3.960 -0.001 0.000 0.686 196 G HA3 0.010 3.970 3.960 -0.001 0.000 0.686 196 G C -1.225 173.577 174.900 -0.163 0.000 1.181 196 G CA -0.974 44.083 45.100 -0.071 0.000 0.762 196 G HN 0.311 nan 8.290 nan 0.000 0.641 197 V N 1.204 120.973 119.914 -0.241 0.000 2.623 197 V HA 0.738 4.857 4.120 -0.001 0.000 0.304 197 V C 0.255 176.173 176.094 -0.294 0.000 1.054 197 V CA -0.594 61.443 62.300 -0.437 0.000 0.882 197 V CB 2.080 33.484 31.823 -0.698 0.000 1.002 197 V HN 1.096 nan 8.190 nan 0.000 0.424 198 S N 3.093 118.608 115.700 -0.308 0.000 2.472 198 S HA 0.713 5.183 4.470 -0.001 0.000 0.303 198 S C -0.408 174.078 174.600 -0.190 0.000 1.099 198 S CA -0.509 57.576 58.200 -0.192 0.000 1.077 198 S CB 1.879 64.991 63.200 -0.146 0.000 1.031 198 S HN 0.470 nan 8.310 nan 0.000 0.487 199 V N 3.402 123.243 119.914 -0.121 0.000 2.435 199 V HA 0.681 4.801 4.120 -0.001 0.000 0.290 199 V C 1.199 177.261 176.094 -0.052 0.000 1.030 199 V CA 0.561 62.807 62.300 -0.090 0.000 0.881 199 V CB 0.599 32.382 31.823 -0.066 0.000 0.983 199 V HN 1.189 nan 8.190 nan 0.000 0.445 200 G N 5.220 114.003 108.800 -0.029 0.000 2.815 200 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.326 200 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.326 200 G C 1.054 175.935 174.900 -0.032 0.000 1.191 200 G CA 1.124 46.213 45.100 -0.018 0.000 0.965 200 G HN 1.039 nan 8.290 nan 0.000 0.564 201 S N -0.449 115.230 115.700 -0.034 0.000 2.807 201 S HA 0.382 4.852 4.470 -0.001 0.000 0.247 201 S C 1.057 175.629 174.600 -0.047 0.000 1.078 201 S CA 0.977 59.154 58.200 -0.039 0.000 0.867 201 S CB 0.124 63.307 63.200 -0.029 0.000 0.797 201 S HN 1.635 nan 8.310 nan 0.000 0.515 202 S N 3.082 118.758 115.700 -0.040 0.000 2.465 202 S HA 0.252 4.722 4.470 -0.001 0.000 0.280 202 S C -0.073 174.498 174.600 -0.048 0.000 1.232 202 S CA -0.389 57.789 58.200 -0.037 0.000 1.066 202 S CB 0.237 63.422 63.200 -0.025 0.000 0.929 202 S HN 0.285 nan 8.310 nan 0.000 0.494 203 T N 5.549 120.075 114.554 -0.046 0.000 4.216 203 T HA 0.032 4.382 4.350 -0.001 0.000 0.221 203 T C 1.398 176.078 174.700 -0.033 0.000 0.939 203 T CA -0.125 61.944 62.100 -0.051 0.000 1.218 203 T CB -0.573 68.278 68.868 -0.029 0.000 1.266 203 T HN 0.497 nan 8.240 nan 0.000 0.917 204 L N 1.361 122.562 121.223 -0.038 0.000 2.079 204 L HA 0.015 4.355 4.340 -0.001 0.000 0.210 204 L C 0.730 177.602 176.870 0.002 0.000 1.081 204 L CA 1.881 56.710 54.840 -0.018 0.000 0.752 204 L CB -0.276 41.766 42.059 -0.028 0.000 0.896 204 L HN 0.498 nan 8.230 nan 0.000 0.433 205 L N -3.627 117.592 121.223 -0.007 0.000 2.359 205 L HA 0.308 4.647 4.340 -0.001 0.000 0.256 205 L C 0.734 177.614 176.870 0.015 0.000 1.026 205 L CA -0.803 54.061 54.840 0.041 0.000 0.828 205 L CB 2.002 44.140 42.059 0.132 0.000 1.406 205 L HN -0.123 nan 8.230 nan 0.000 0.413 206 c N 1.185 119.831 118.600 0.077 0.000 4.454 206 c HA -0.133 4.437 4.570 -0.001 0.000 0.298 206 c C 0.939 175.040 174.090 0.018 0.000 1.384 206 c CA 0.322 56.687 56.329 0.059 0.000 2.002 206 c CB -2.170 40.328 42.510 -0.020 0.000 1.249 206 c HN 0.865 nan 8.230 nan 0.000 0.783 207 E N 0.704 120.918 120.200 0.025 0.000 2.408 207 E HA 0.304 4.654 4.350 -0.001 0.000 0.259 207 E C 1.042 177.653 176.600 0.019 0.000 1.110 207 E CA 0.522 56.932 56.400 0.017 0.000 0.929 207 E CB 0.314 30.024 29.700 0.017 0.000 0.971 207 E HN 0.627 nan 8.360 nan 0.000 0.438 208 D N -0.371 120.037 120.400 0.013 0.000 2.884 208 D HA -0.191 4.448 4.640 -0.001 0.000 0.186 208 D C 0.728 177.032 176.300 0.006 0.000 1.520 208 D CA 2.357 56.365 54.000 0.012 0.000 1.997 208 D CB -1.423 39.389 40.800 0.019 0.000 1.362 208 D HN 0.949 nan 8.370 nan 0.000 0.474 209 G N -0.575 108.231 108.800 0.010 0.000 2.334 209 G HA2 0.475 4.435 3.960 -0.001 0.000 0.566 209 G HA3 0.475 4.435 3.960 -0.001 0.000 0.566 209 G C -0.463 174.457 174.900 0.034 0.000 1.413 209 G CA 0.137 45.237 45.100 -0.001 0.000 0.993 209 G HN 1.286 nan 8.290 nan 0.000 0.642 210 c N -0.859 117.759 118.600 0.029 0.000 3.293 210 c HA 0.884 5.453 4.570 -0.001 0.000 0.362 210 c C -0.457 173.682 174.090 0.081 0.000 1.539 210 c CA -1.301 55.085 56.329 0.094 0.000 1.201 210 c CB 0.811 43.447 42.510 0.210 0.000 1.770 210 c HN 1.038 nan 8.230 nan 0.000 0.440 211 L N 1.507 122.816 121.223 0.143 0.000 2.334 211 L HA 0.766 5.106 4.340 -0.001 0.000 0.272 211 L C 0.219 177.190 176.870 0.169 0.000 1.020 211 L CA -0.376 54.537 54.840 0.120 0.000 0.812 211 L CB 1.640 43.764 42.059 0.109 0.000 1.264 211 L HN 1.108 nan 8.230 nan 0.000 0.439 212 A N 2.968 125.852 122.820 0.106 0.000 2.375 212 A HA 0.616 4.936 4.320 -0.001 0.000 0.295 212 A C -1.308 176.329 177.584 0.089 0.000 1.066 212 A CA -0.430 51.663 52.037 0.093 0.000 0.722 212 A CB 1.570 20.546 19.000 -0.041 0.000 1.206 212 A HN 0.553 nan 8.150 nan 0.000 0.435 213 L N 3.211 124.502 121.223 0.114 0.000 2.292 213 L HA 0.610 4.950 4.340 -0.001 0.000 0.284 213 L C -0.593 176.347 176.870 0.116 0.000 1.065 213 L CA -0.153 54.775 54.840 0.147 0.000 0.806 213 L CB 1.658 43.806 42.059 0.149 0.000 1.175 213 L HN 0.434 nan 8.230 nan 0.000 0.431 214 V N 4.387 124.413 119.914 0.187 0.000 2.334 214 V HA 0.325 4.445 4.120 -0.001 0.000 0.267 214 V C -0.684 175.517 176.094 0.177 0.000 1.040 214 V CA -0.426 61.971 62.300 0.161 0.000 0.866 214 V CB 0.923 32.866 31.823 0.200 0.000 1.019 214 V HN 0.736 nan 8.190 nan 0.000 0.468 215 D N 3.324 123.775 120.400 0.084 0.000 2.469 215 D HA 0.220 4.859 4.640 -0.001 0.000 0.251 215 D C 1.215 177.498 176.300 -0.028 0.000 1.173 215 D CA -0.070 53.946 54.000 0.027 0.000 0.882 215 D CB 2.068 42.921 40.800 0.089 0.000 1.129 215 D HN 0.527 nan 8.370 nan 0.000 0.549 216 T N 0.096 114.528 114.554 -0.203 0.000 3.007 216 T HA 0.035 4.384 4.350 -0.001 0.000 0.270 216 T C 1.656 176.375 174.700 0.031 0.000 1.107 216 T CA 0.666 62.624 62.100 -0.236 0.000 1.118 216 T CB -0.070 68.260 68.868 -0.896 0.000 0.889 216 T HN 0.345 nan 8.240 nan 0.000 0.506 217 G N 0.590 109.390 108.800 0.001 0.000 3.262 217 G HA2 0.529 4.489 3.960 -0.001 0.000 0.228 217 G HA3 0.529 4.489 3.960 -0.001 0.000 0.228 217 G C 0.228 175.163 174.900 0.058 0.000 1.197 217 G CA -0.044 45.069 45.100 0.022 0.000 0.819 217 G HN 0.826 nan 8.290 nan 0.000 0.531 218 A N -0.177 122.709 122.820 0.110 0.000 2.335 218 A HA 0.644 4.964 4.320 -0.001 0.000 0.304 218 A C 1.126 178.824 177.584 0.189 0.000 1.118 218 A CA -0.180 51.939 52.037 0.137 0.000 0.757 218 A CB 1.261 20.352 19.000 0.153 0.000 1.188 218 A HN 0.106 nan 8.150 nan 0.000 0.460 219 S N 1.285 117.079 115.700 0.156 0.000 2.368 219 S HA -0.038 4.431 4.470 -0.001 0.000 0.225 219 S C 0.468 175.348 174.600 0.468 0.000 1.030 219 S CA 1.341 59.693 58.200 0.253 0.000 0.999 219 S CB -0.343 62.918 63.200 0.102 0.000 0.844 219 S HN 0.697 nan 8.310 nan 0.000 0.459 220 Y N 0.186 120.523 120.300 0.062 0.000 2.568 220 Y HA 0.575 5.124 4.550 -0.000 0.000 0.327 220 Y C 0.503 176.439 175.900 0.060 0.000 1.163 220 Y CA -2.751 55.345 58.100 -0.007 0.000 1.219 220 Y CB 0.181 38.437 38.460 -0.339 0.000 1.308 220 Y HN -0.017 nan 8.280 nan 0.000 0.503 221 I N 1.431 122.139 120.570 0.230 0.000 2.532 221 I HA 0.334 4.504 4.170 -0.001 0.000 0.292 221 I C -0.077 176.216 176.117 0.293 0.000 1.014 221 I CA -0.261 61.166 61.300 0.213 0.000 1.340 221 I CB 1.197 39.309 38.000 0.186 0.000 1.422 221 I HN 0.580 nan 8.210 nan 0.000 0.528 222 S N 3.468 119.337 115.700 0.282 0.000 2.541 222 S HA 0.851 5.321 4.470 -0.001 0.000 0.280 222 S C -0.593 173.952 174.600 -0.091 0.000 1.112 222 S CA -0.666 57.659 58.200 0.207 0.000 0.925 222 S CB 2.011 65.359 63.200 0.246 0.000 1.067 222 S HN 0.845 nan 8.310 nan 0.000 0.479 223 G N 0.978 109.502 108.800 -0.460 0.000 2.816 223 G HA2 0.675 4.635 3.960 -0.001 0.000 0.288 223 G HA3 0.675 4.635 3.960 -0.001 0.000 0.288 223 G C -0.151 174.366 174.900 -0.637 0.000 1.334 223 G CA -0.465 43.894 45.100 -1.235 0.000 0.978 223 G HN 1.379 nan 8.290 nan 0.000 0.493 224 S N -1.176 114.155 115.700 -0.615 0.000 2.587 224 S HA 0.157 4.627 4.470 -0.001 0.000 0.260 224 S C 1.401 175.878 174.600 -0.204 0.000 1.353 224 S CA 0.740 58.767 58.200 -0.288 0.000 0.995 224 S CB 0.829 63.907 63.200 -0.204 0.000 0.912 224 S HN 0.491 nan 8.310 nan 0.000 0.568 225 T N 1.767 116.259 114.554 -0.103 0.000 2.746 225 T HA -0.107 4.242 4.350 -0.001 0.000 0.267 225 T C 2.214 176.896 174.700 -0.029 0.000 1.039 225 T CA 1.763 63.838 62.100 -0.040 0.000 1.142 225 T CB -0.801 68.062 68.868 -0.009 0.000 0.866 225 T HN 0.873 nan 8.240 nan 0.000 0.444 226 S N 1.406 117.084 115.700 -0.036 0.000 2.402 226 S HA -0.056 4.414 4.470 -0.001 0.000 0.229 226 S C 2.303 176.892 174.600 -0.017 0.000 1.021 226 S CA 1.039 59.231 58.200 -0.013 0.000 0.974 226 S CB -0.455 62.744 63.200 -0.002 0.000 0.800 226 S HN 0.388 nan 8.310 nan 0.000 0.484 227 S N 2.291 117.957 115.700 -0.055 0.000 2.355 227 S HA 0.104 4.574 4.470 -0.001 0.000 0.222 227 S C 1.797 176.364 174.600 -0.055 0.000 1.031 227 S CA 1.016 59.200 58.200 -0.028 0.000 0.993 227 S CB -0.420 62.725 63.200 -0.091 0.000 0.859 227 S HN 0.378 nan 8.310 nan 0.000 0.453 228 I N 2.402 122.885 120.570 -0.146 0.000 2.454 228 I HA -0.123 4.047 4.170 -0.001 0.000 0.254 228 I C 2.645 178.675 176.117 -0.145 0.000 1.156 228 I CA 1.125 62.336 61.300 -0.148 0.000 1.433 228 I CB -1.323 36.593 38.000 -0.140 0.000 1.082 228 I HN 0.480 nan 8.210 nan 0.000 0.432 229 E N 2.033 122.204 120.200 -0.048 0.000 2.031 229 E HA -0.247 4.103 4.350 -0.001 0.000 0.193 229 E C 2.028 178.617 176.600 -0.017 0.000 0.994 229 E CA 1.418 57.819 56.400 0.002 0.000 0.800 229 E CB -0.007 29.715 29.700 0.037 0.000 0.752 229 E HN 0.429 nan 8.360 nan 0.000 0.447 230 K N 0.414 120.810 120.400 -0.006 0.000 1.991 230 K HA -0.159 4.161 4.320 -0.001 0.000 0.212 230 K C 2.469 179.057 176.600 -0.020 0.000 1.049 230 K CA 1.462 57.750 56.287 0.003 0.000 0.932 230 K CB -0.412 32.102 32.500 0.024 0.000 0.717 230 K HN 0.100 nan 8.250 nan 0.000 0.441 231 L N 1.084 122.291 121.223 -0.026 0.000 1.997 231 L HA -0.288 4.052 4.340 -0.001 0.000 0.216 231 L C 2.278 179.082 176.870 -0.109 0.000 1.074 231 L CA 1.761 56.571 54.840 -0.050 0.000 0.763 231 L CB -0.282 41.762 42.059 -0.026 0.000 0.890 231 L HN 0.259 nan 8.230 nan 0.000 0.434 232 M N -1.091 118.385 119.600 -0.206 0.000 2.149 232 M HA -0.209 4.271 4.480 -0.001 0.000 0.261 232 M C 2.245 178.504 176.300 -0.067 0.000 1.064 232 M CA 1.492 56.646 55.300 -0.244 0.000 1.102 232 M CB -1.397 30.825 32.600 -0.631 0.000 1.369 232 M HN 0.367 nan 8.290 nan 0.000 0.408 233 E N 0.327 120.508 120.200 -0.031 0.000 2.072 233 E HA -0.054 4.296 4.350 -0.001 0.000 0.191 233 E C 2.041 178.645 176.600 0.007 0.000 0.985 233 E CA 1.352 57.758 56.400 0.010 0.000 0.801 233 E CB -0.076 29.635 29.700 0.019 0.000 0.750 233 E HN 0.423 nan 8.360 nan 0.000 0.452 234 A N 1.195 124.011 122.820 -0.006 0.000 1.865 234 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 234 A C 2.321 179.910 177.584 0.008 0.000 1.191 234 A CA 1.523 53.559 52.037 -0.001 0.000 0.623 234 A CB -0.868 18.125 19.000 -0.011 0.000 0.826 234 A HN 0.301 nan 8.150 nan 0.000 0.444 235 L N -0.597 120.628 121.223 0.003 0.000 2.622 235 L HA 0.124 4.464 4.340 -0.001 0.000 0.233 235 L C 1.590 178.489 176.870 0.049 0.000 1.156 235 L CA 0.373 55.235 54.840 0.035 0.000 0.866 235 L CB -0.938 41.148 42.059 0.044 0.000 0.980 235 L HN 0.602 nan 8.230 nan 0.000 0.448 236 G N 0.678 109.503 108.800 0.042 0.000 2.249 236 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.273 236 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.273 236 G C 0.348 175.298 174.900 0.082 0.000 1.036 236 G CA 0.224 45.358 45.100 0.057 0.000 0.824 236 G HN 0.575 nan 8.290 nan 0.000 0.504 237 A N -0.619 122.260 122.820 0.099 0.000 2.304 237 A HA 0.773 5.093 4.320 -0.001 0.000 0.271 237 A C 0.474 178.200 177.584 0.237 0.000 1.091 237 A CA 0.141 52.278 52.037 0.167 0.000 0.812 237 A CB 0.811 19.909 19.000 0.163 0.000 1.056 237 A HN 0.551 nan 8.150 nan 0.000 0.489 238 K N 0.741 121.290 120.400 0.249 0.000 2.413 238 K HA 0.327 4.646 4.320 -0.001 0.000 0.257 238 K C -0.666 176.007 176.600 0.122 0.000 0.946 238 K CA -0.670 55.723 56.287 0.177 0.000 0.823 238 K CB 1.065 33.626 32.500 0.103 0.000 1.109 238 K HN 0.571 nan 8.250 nan 0.000 0.427 239 K N 4.752 125.144 120.400 -0.013 0.000 2.307 239 K HA 0.067 4.387 4.320 -0.001 0.000 0.285 239 K C -0.387 176.081 176.600 -0.220 0.000 1.073 239 K CA 0.197 56.259 56.287 -0.377 0.000 0.996 239 K CB 0.340 32.573 32.500 -0.445 0.000 0.994 239 K HN 0.440 nan 8.250 nan 0.000 0.452 243 F N 2.017 121.957 119.950 -0.018 0.000 2.654 243 F HA 0.419 4.946 4.527 -0.001 0.000 0.303 243 F C -0.121 175.734 175.800 0.091 0.000 1.099 243 F CA -0.620 57.390 58.000 0.017 0.000 1.270 243 F CB 0.086 39.107 39.000 0.036 0.000 1.024 243 F HN 0.300 nan 8.300 nan 0.000 0.548 244 D N -2.296 118.212 120.400 0.179 0.000 2.643 244 D HA 0.224 4.864 4.640 -0.001 0.000 0.283 244 D C -1.408 174.924 176.300 0.053 0.000 1.242 244 D CA -0.547 53.607 54.000 0.257 0.000 0.863 244 D CB 1.287 42.283 40.800 0.326 0.000 1.382 244 D HN -0.163 nan 8.370 nan 0.000 0.444 245 Y N -0.711 119.717 120.300 0.213 0.000 2.409 245 Y HA 0.535 5.085 4.550 -0.001 0.000 0.339 245 Y C 0.492 176.476 175.900 0.140 0.000 1.033 245 Y CA -0.577 57.614 58.100 0.151 0.000 1.094 245 Y CB 2.088 40.630 38.460 0.136 0.000 1.210 245 Y HN 0.458 nan 8.280 nan 0.000 0.456 246 V N 0.468 120.540 119.914 0.263 0.000 3.160 246 V HA 0.919 5.039 4.120 -0.001 0.000 0.310 246 V C -1.581 174.613 176.094 0.166 0.000 1.181 246 V CA -0.958 61.455 62.300 0.188 0.000 1.047 246 V CB 1.776 33.679 31.823 0.133 0.000 1.068 246 V HN 0.531 nan 8.190 nan 0.000 0.441 247 V N 0.407 120.398 119.914 0.129 0.000 3.120 247 V HA 0.507 4.627 4.120 -0.001 0.000 0.303 247 V C -0.479 175.661 176.094 0.078 0.000 1.238 247 V CA -0.932 61.430 62.300 0.104 0.000 1.008 247 V CB 2.537 34.426 31.823 0.110 0.000 1.064 247 V HN 1.058 nan 8.190 nan 0.000 0.434 248 K N 2.583 123.020 120.400 0.061 0.000 2.436 248 K HA 0.100 4.419 4.320 -0.001 0.000 0.282 248 K C 1.069 177.695 176.600 0.042 0.000 1.044 248 K CA 0.178 56.493 56.287 0.047 0.000 1.028 248 K CB 0.234 32.757 32.500 0.038 0.000 0.919 248 K HN 0.808 nan 8.250 nan 0.000 0.474 249 c N 2.664 121.288 118.600 0.040 0.000 2.385 249 c HA -0.212 4.357 4.570 -0.001 0.000 0.275 249 c C 2.410 176.512 174.090 0.021 0.000 1.199 249 c CA 1.432 57.781 56.329 0.034 0.000 1.782 249 c CB -1.112 41.417 42.510 0.033 0.000 2.068 249 c HN 0.991 nan 8.230 nan 0.000 0.471 250 N N 1.156 119.868 118.700 0.019 0.000 2.244 250 N HA -0.176 4.563 4.740 -0.001 0.000 0.183 250 N C 1.434 176.950 175.510 0.010 0.000 1.016 250 N CA 1.434 54.491 53.050 0.012 0.000 0.866 250 N CB -0.696 37.798 38.487 0.012 0.000 0.980 250 N HN 0.633 nan 8.380 nan 0.000 0.430 251 E N 0.549 120.759 120.200 0.017 0.000 2.204 251 E HA -0.083 4.267 4.350 -0.001 0.000 0.195 251 E C 1.931 178.537 176.600 0.010 0.000 0.990 251 E CA 0.760 57.171 56.400 0.019 0.000 0.821 251 E CB -0.358 29.362 29.700 0.033 0.000 0.750 251 E HN 0.580 nan 8.360 nan 0.000 0.477 252 G N 2.221 111.024 108.800 0.006 0.000 2.681 252 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.220 252 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.220 252 G C -0.953 173.913 174.900 -0.057 0.000 1.210 252 G CA 0.993 46.081 45.100 -0.020 0.000 0.783 252 G HN 0.300 nan 8.290 nan 0.000 0.609 253 P HA 0.076 nan 4.420 nan 0.000 0.244 253 P C 1.075 178.341 177.300 -0.056 0.000 1.211 253 P CA 1.686 64.747 63.100 -0.064 0.000 0.760 253 P CB -0.134 31.540 31.700 -0.044 0.000 0.961 254 T N -6.097 108.434 114.554 -0.038 0.000 3.058 254 T HA 0.204 4.554 4.350 -0.001 0.000 0.278 254 T C 0.444 175.142 174.700 -0.003 0.000 0.974 254 T CA -0.370 61.718 62.100 -0.021 0.000 0.893 254 T CB -0.299 68.564 68.868 -0.008 0.000 1.138 254 T HN -0.195 nan 8.240 nan 0.000 0.529 255 L N 3.973 125.195 121.223 -0.001 0.000 2.516 255 L HA 0.329 4.668 4.340 -0.001 0.000 0.288 255 L C -1.924 174.995 176.870 0.081 0.000 1.246 255 L CA -1.364 53.514 54.840 0.063 0.000 0.844 255 L CB -0.023 42.086 42.059 0.084 0.000 1.106 255 L HN 0.122 nan 8.230 nan 0.000 0.509 256 P HA 0.193 nan 4.420 nan 0.000 0.278 256 P C -1.068 176.330 177.300 0.163 0.000 1.258 256 P CA -0.722 62.434 63.100 0.094 0.000 0.811 256 P CB 0.570 32.303 31.700 0.056 0.000 1.063 257 D N 0.218 120.680 120.400 0.104 0.000 2.368 257 D HA 0.266 4.906 4.640 -0.001 0.000 0.240 257 D C 0.204 176.550 176.300 0.077 0.000 1.169 257 D CA 0.514 54.591 54.000 0.129 0.000 0.906 257 D CB 0.306 41.143 40.800 0.062 0.000 1.187 257 D HN 0.238 nan 8.370 nan 0.000 0.435 258 I N 0.726 121.335 120.570 0.065 0.000 2.466 258 I HA 0.190 4.359 4.170 -0.001 0.000 0.289 258 I C -0.299 175.705 176.117 -0.188 0.000 1.026 258 I CA -0.448 60.769 61.300 -0.137 0.000 1.078 258 I CB 1.712 39.572 38.000 -0.233 0.000 1.249 258 I HN 0.048 nan 8.210 nan 0.000 0.429 259 S N 5.092 120.591 115.700 -0.336 0.000 2.536 259 S HA 0.659 5.128 4.470 -0.001 0.000 0.298 259 S C -0.909 173.380 174.600 -0.519 0.000 1.083 259 S CA -0.503 57.553 58.200 -0.240 0.000 0.995 259 S CB 1.395 64.531 63.200 -0.105 0.000 1.058 259 S HN 0.262 nan 8.310 nan 0.000 0.488 260 F N 1.912 121.888 119.950 0.043 0.000 2.427 260 F HA 0.295 4.821 4.527 -0.001 0.000 0.348 260 F C 0.560 176.431 175.800 0.118 0.000 1.125 260 F CA -0.557 57.436 58.000 -0.013 0.000 0.989 260 F CB 0.956 39.940 39.000 -0.027 0.000 1.165 260 F HN 0.662 nan 8.300 nan 0.000 0.442 261 H N 5.710 124.806 119.070 0.043 0.000 2.820 261 H HA 0.552 5.108 4.556 -0.000 0.000 0.278 261 H C -1.270 174.104 175.328 0.077 0.000 1.142 261 H CA -0.444 55.633 56.048 0.049 0.000 1.346 261 H CB 0.376 30.124 29.762 -0.024 0.000 1.438 261 H HN 0.568 nan 8.280 nan 0.000 0.473 262 L N 4.086 125.540 121.223 0.385 0.000 2.381 262 L HA 0.311 4.651 4.340 -0.001 0.000 0.274 262 L C 1.021 178.070 176.870 0.298 0.000 0.988 262 L CA -0.525 54.444 54.840 0.215 0.000 0.824 262 L CB 2.026 44.170 42.059 0.142 0.000 1.263 262 L HN 0.938 nan 8.230 nan 0.000 0.410 263 G N 1.730 110.612 108.800 0.136 0.000 2.321 263 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.287 263 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.287 263 G C 0.994 175.999 174.900 0.176 0.000 1.018 263 G CA 0.829 46.014 45.100 0.142 0.000 0.855 263 G HN 1.466 nan 8.290 nan 0.000 0.507 264 G N -1.565 107.392 108.800 0.263 0.000 2.225 264 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.254 264 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.254 264 G C 0.460 175.469 174.900 0.180 0.000 0.988 264 G CA 1.412 46.731 45.100 0.365 0.000 0.625 264 G HN 1.033 nan 8.290 nan 0.000 0.527 265 K N 0.634 121.125 120.400 0.151 0.000 2.139 265 K HA 0.590 4.910 4.320 -0.001 0.000 0.243 265 K C -0.439 176.089 176.600 -0.121 0.000 0.983 265 K CA -0.563 55.657 56.287 -0.113 0.000 0.890 265 K CB 1.186 33.509 32.500 -0.295 0.000 1.090 265 K HN 0.197 nan 8.250 nan 0.000 0.445 266 E N 1.491 121.485 120.200 -0.344 0.000 2.158 266 E HA 0.190 4.539 4.350 -0.001 0.000 0.271 266 E C -1.801 174.552 176.600 -0.412 0.000 0.911 266 E CA -0.541 55.718 56.400 -0.234 0.000 0.767 266 E CB 0.739 30.307 29.700 -0.221 0.000 1.120 266 E HN 0.365 nan 8.360 nan 0.000 0.405 267 Y N 2.867 123.164 120.300 -0.004 0.000 2.369 267 Y HA 0.331 4.881 4.550 -0.000 0.000 0.337 267 Y C -0.195 175.836 175.900 0.219 0.000 0.961 267 Y CA -0.552 57.523 58.100 -0.042 0.000 1.186 267 Y CB 2.060 40.461 38.460 -0.099 0.000 1.139 267 Y HN 0.407 nan 8.280 nan 0.000 0.494 268 T N 5.525 120.277 114.554 0.330 0.000 2.797 268 T HA 0.585 4.935 4.350 -0.001 0.000 0.279 268 T C -0.467 174.423 174.700 0.317 0.000 0.991 268 T CA -0.676 61.586 62.100 0.270 0.000 0.979 268 T CB 0.565 69.507 68.868 0.122 0.000 0.943 268 T HN 0.357 nan 8.240 nan 0.000 0.444 269 L N 2.580 123.986 121.223 0.305 0.000 2.322 269 L HA 0.510 4.850 4.340 -0.001 0.000 0.281 269 L C 0.634 177.649 176.870 0.243 0.000 1.014 269 L CA -0.806 54.205 54.840 0.286 0.000 0.815 269 L CB 1.792 44.100 42.059 0.415 0.000 1.247 269 L HN 0.533 nan 8.230 nan 0.000 0.421 270 T N 0.200 114.819 114.554 0.108 0.000 2.927 270 T HA 0.049 4.398 4.350 -0.001 0.000 0.281 270 T C 1.171 175.754 174.700 -0.195 0.000 0.998 270 T CA -0.124 61.983 62.100 0.012 0.000 1.019 270 T CB 1.890 70.737 68.868 -0.035 0.000 1.061 270 T HN 0.737 nan 8.240 nan 0.000 0.518 271 S N 1.526 117.029 115.700 -0.330 0.000 2.389 271 S HA -0.235 4.235 4.470 -0.001 0.000 0.231 271 S C 2.248 176.461 174.600 -0.645 0.000 1.052 271 S CA 1.959 59.720 58.200 -0.732 0.000 1.053 271 S CB -0.588 62.409 63.200 -0.340 0.000 0.886 271 S HN 0.753 nan 8.310 nan 0.000 0.456 272 A N 1.004 123.620 122.820 -0.340 0.000 1.978 272 A HA -0.126 4.194 4.320 -0.001 0.000 0.220 272 A C 1.863 179.300 177.584 -0.245 0.000 1.170 272 A CA 1.852 53.747 52.037 -0.238 0.000 0.636 272 A CB -0.652 18.257 19.000 -0.151 0.000 0.810 272 A HN 0.608 nan 8.150 nan 0.000 0.448 273 D N -1.909 118.349 120.400 -0.237 0.000 2.277 273 D HA -0.041 4.599 4.640 -0.001 0.000 0.208 273 D C 1.040 177.263 176.300 -0.129 0.000 0.962 273 D CA 1.475 55.388 54.000 -0.145 0.000 0.865 273 D CB -0.021 40.756 40.800 -0.037 0.000 0.939 273 D HN 0.842 nan 8.370 nan 0.000 0.510 274 Y N -1.755 118.437 120.300 -0.180 0.000 2.610 274 Y HA 0.411 4.961 4.550 -0.001 0.000 0.254 274 Y C -0.339 175.376 175.900 -0.309 0.000 1.110 274 Y CA -0.659 57.295 58.100 -0.243 0.000 1.238 274 Y CB 0.061 38.461 38.460 -0.100 0.000 1.322 274 Y HN -0.363 nan 8.280 nan 0.000 0.547 275 V N 2.053 121.745 119.914 -0.370 0.000 2.417 275 V HA 0.282 4.402 4.120 -0.001 0.000 0.291 275 V C -0.826 175.135 176.094 -0.222 0.000 1.024 275 V CA -0.745 61.416 62.300 -0.232 0.000 0.861 275 V CB 1.000 32.699 31.823 -0.207 0.000 0.985 275 V HN 0.109 nan 8.190 nan 0.000 0.436 276 F N 2.884 122.821 119.950 -0.022 0.000 2.566 276 F HA 0.281 4.808 4.527 -0.001 0.000 0.349 276 F C 1.013 176.804 175.800 -0.015 0.000 1.245 276 F CA -0.206 57.785 58.000 -0.016 0.000 1.169 276 F CB 0.387 39.391 39.000 0.005 0.000 1.470 276 F HN 0.502 nan 8.300 nan 0.000 0.634 277 Q N 2.016 121.883 119.800 0.111 0.000 2.780 277 Q HA 0.027 4.366 4.340 -0.001 0.000 0.234 277 Q C 1.005 177.045 176.000 0.067 0.000 1.355 277 Q CA 0.320 56.157 55.803 0.057 0.000 0.919 277 Q CB -0.023 28.715 28.738 0.001 0.000 1.645 277 Q HN 0.456 nan 8.270 nan 0.000 0.568 278 E N 1.358 121.606 120.200 0.080 0.000 2.057 278 E HA -0.005 4.345 4.350 -0.001 0.000 0.190 278 E C 0.257 176.876 176.600 0.032 0.000 0.969 278 E CA 0.463 56.895 56.400 0.052 0.000 0.812 278 E CB 0.209 29.936 29.700 0.044 0.000 0.777 278 E HN 0.414 nan 8.360 nan 0.000 0.455 279 K N 0.204 120.614 120.400 0.017 0.000 2.830 279 K HA -0.222 4.098 4.320 -0.001 0.000 0.228 279 K C -0.686 175.925 176.600 0.019 0.000 0.846 279 K CA 0.942 57.239 56.287 0.017 0.000 0.623 279 K CB -0.410 32.099 32.500 0.014 0.000 1.298 279 K HN -0.073 nan 8.250 nan 0.000 0.489 280 K N -0.217 120.197 120.400 0.024 0.000 2.508 280 K HA 0.411 4.731 4.320 -0.001 0.000 0.260 280 K C -0.562 176.059 176.600 0.037 0.000 0.949 280 K CA -0.742 55.562 56.287 0.028 0.000 0.834 280 K CB 1.562 34.078 32.500 0.026 0.000 1.365 280 K HN -0.080 nan 8.250 nan 0.000 0.437 281 L N 0.850 122.099 121.223 0.043 0.000 2.309 281 L HA 0.511 4.851 4.340 -0.001 0.000 0.282 281 L C -0.406 176.507 176.870 0.073 0.000 1.036 281 L CA -0.843 54.032 54.840 0.058 0.000 0.806 281 L CB 1.579 43.673 42.059 0.060 0.000 1.220 281 L HN 0.462 nan 8.230 nan 0.000 0.429 282 c N 1.083 119.736 118.600 0.089 0.000 2.379 282 c HA 0.481 5.050 4.570 -0.001 0.000 0.323 282 c C 0.536 174.718 174.090 0.153 0.000 1.262 282 c CA -0.576 55.821 56.329 0.112 0.000 1.581 282 c CB 1.530 44.097 42.510 0.095 0.000 2.221 282 c HN 0.767 nan 8.230 nan 0.000 0.497 283 T N 4.917 119.595 114.554 0.206 0.000 2.901 283 T HA 0.268 4.618 4.350 -0.001 0.000 0.301 283 T C 0.003 174.862 174.700 0.265 0.000 1.012 283 T CA 0.010 62.273 62.100 0.271 0.000 1.135 283 T CB 0.213 69.280 68.868 0.333 0.000 0.936 283 T HN 0.386 nan 8.240 nan 0.000 0.539 284 L N 2.197 123.538 121.223 0.196 0.000 2.312 284 L HA 0.470 4.810 4.340 -0.001 0.000 0.281 284 L C 0.961 177.735 176.870 -0.161 0.000 1.070 284 L CA -0.938 53.959 54.840 0.094 0.000 0.805 284 L CB 0.904 43.058 42.059 0.157 0.000 1.174 284 L HN 0.743 nan 8.230 nan 0.000 0.434 285 A N 6.244 128.805 122.820 -0.432 0.000 3.019 285 A HA 0.525 4.844 4.320 -0.001 0.000 0.262 285 A C 0.077 177.236 177.584 -0.708 0.000 1.509 285 A CA -0.024 51.379 52.037 -1.058 0.000 1.159 285 A CB -0.823 17.700 19.000 -0.795 0.000 1.042 285 A HN 0.593 nan 8.150 nan 0.000 0.641 286 I N -0.037 120.305 120.570 -0.379 0.000 2.827 286 I HA 0.478 4.648 4.170 -0.001 0.000 0.298 286 I C -0.368 175.898 176.117 0.249 0.000 1.235 286 I CA -0.788 60.507 61.300 -0.008 0.000 1.021 286 I CB 2.327 40.332 38.000 0.009 0.000 1.259 286 I HN 0.714 nan 8.210 nan 0.000 0.427 287 H N 2.461 121.694 119.070 0.272 0.000 2.902 287 H HA 0.794 5.350 4.556 -0.001 0.000 0.297 287 H C -1.592 173.837 175.328 0.169 0.000 1.406 287 H CA -1.201 55.033 56.048 0.311 0.000 1.134 287 H CB 1.614 31.633 29.762 0.427 0.000 1.833 287 H HN 0.692 nan 8.280 nan 0.000 0.527 288 A N 1.189 124.139 122.820 0.216 0.000 2.310 288 A HA 0.608 4.928 4.320 -0.001 0.000 0.299 288 A C -0.458 177.037 177.584 -0.149 0.000 1.147 288 A CA -0.479 51.563 52.037 0.009 0.000 0.818 288 A CB 0.745 19.785 19.000 0.065 0.000 1.096 288 A HN 0.625 nan 8.150 nan 0.000 0.495 289 M N 2.194 121.721 119.600 -0.122 0.000 2.265 289 M HA 0.271 4.751 4.480 -0.001 0.000 0.262 289 M C -2.175 174.074 176.300 -0.086 0.000 1.026 289 M CA -0.169 55.060 55.300 -0.118 0.000 0.987 289 M CB 1.985 34.524 32.600 -0.103 0.000 1.937 289 M HN 0.594 nan 8.290 nan 0.000 0.481 290 D N 5.858 126.220 120.400 -0.063 0.000 2.411 290 D HA 0.363 5.003 4.640 -0.001 0.000 0.225 290 D C -0.358 175.926 176.300 -0.027 0.000 1.156 290 D CA 0.244 54.215 54.000 -0.048 0.000 0.874 290 D CB 0.656 41.434 40.800 -0.036 0.000 1.034 290 D HN 0.588 nan 8.370 nan 0.000 0.502 291 I N 4.651 125.209 120.570 -0.020 0.000 2.352 291 I HA 0.142 4.312 4.170 -0.001 0.000 0.290 291 I C -1.905 174.213 176.117 0.003 0.000 1.036 291 I CA -1.765 59.536 61.300 0.002 0.000 1.336 291 I CB 0.909 38.920 38.000 0.018 0.000 1.407 291 I HN 0.002 nan 8.210 nan 0.000 0.497 292 P HA 0.220 nan 4.420 nan 0.000 0.272 292 P C -2.583 174.720 177.300 0.006 0.000 1.223 292 P CA -1.616 61.485 63.100 0.002 0.000 0.784 292 P CB -0.298 31.402 31.700 -0.001 0.000 0.923 293 P HA 0.118 nan 4.420 nan 0.000 0.269 293 P C -1.679 175.622 177.300 0.001 0.000 1.209 293 P CA -0.947 62.156 63.100 0.005 0.000 0.776 293 P CB -0.696 31.006 31.700 0.003 0.000 0.876 294 P HA -0.085 nan 4.420 nan 0.000 0.217 294 P C 1.353 178.658 177.300 0.009 0.000 1.154 294 P CA 1.498 64.598 63.100 0.001 0.000 0.841 294 P CB -0.379 31.317 31.700 -0.007 0.000 0.788 295 T N -0.482 114.082 114.554 0.018 0.000 2.652 295 T HA -0.040 4.309 4.350 -0.001 0.000 0.267 295 T C 1.288 176.010 174.700 0.037 0.000 1.039 295 T CA 1.682 63.802 62.100 0.033 0.000 1.153 295 T CB -1.035 67.863 68.868 0.051 0.000 0.863 295 T HN 0.230 nan 8.240 nan 0.000 0.428 296 G N 1.794 110.612 108.800 0.031 0.000 2.557 296 G HA2 0.503 4.463 3.960 -0.001 0.000 0.292 296 G HA3 0.503 4.463 3.960 -0.001 0.000 0.292 296 G C -2.788 172.125 174.900 0.021 0.000 1.237 296 G CA -1.337 43.780 45.100 0.028 0.000 0.978 296 G HN 0.131 nan 8.290 nan 0.000 0.498 297 P HA 0.347 nan 4.420 nan 0.000 0.275 297 P C -0.415 176.907 177.300 0.036 0.000 1.227 297 P CA -0.029 63.078 63.100 0.010 0.000 0.781 297 P CB 1.312 33.012 31.700 0.000 0.000 0.906 298 T N -0.305 114.266 114.554 0.028 0.000 2.762 298 T HA 0.430 4.779 4.350 -0.001 0.000 0.301 298 T C -1.291 173.444 174.700 0.058 0.000 1.299 298 T CA -0.547 61.614 62.100 0.102 0.000 1.005 298 T CB 0.563 69.501 68.868 0.116 0.000 1.377 298 T HN 0.223 nan 8.240 nan 0.000 0.504 299 W N 0.809 122.130 121.300 0.035 0.000 2.436 299 W HA 0.713 5.373 4.660 -0.000 0.000 0.347 299 W C 0.001 176.525 176.519 0.008 0.000 1.136 299 W CA -0.447 56.919 57.345 0.035 0.000 1.286 299 W CB 1.092 30.573 29.460 0.036 0.000 1.253 299 W HN 0.917 nan 8.180 nan 0.000 0.617 300 A N 2.916 125.874 122.820 0.230 0.000 2.335 300 A HA 0.708 5.027 4.320 -0.001 0.000 0.304 300 A C -1.463 176.157 177.584 0.060 0.000 1.118 300 A CA -0.787 51.328 52.037 0.130 0.000 0.757 300 A CB 0.417 19.494 19.000 0.129 0.000 1.188 300 A HN 0.619 nan 8.150 nan 0.000 0.460 301 L N 3.655 124.830 121.223 -0.079 0.000 2.268 301 L HA 0.504 4.844 4.340 -0.001 0.000 0.289 301 L C 1.139 178.001 176.870 -0.012 0.000 1.064 301 L CA -0.276 54.432 54.840 -0.220 0.000 0.824 301 L CB 0.806 42.393 42.059 -0.787 0.000 1.202 301 L HN 0.835 nan 8.230 nan 0.000 0.433 302 G N 1.467 110.327 108.800 0.100 0.000 2.509 302 G HA2 0.400 4.360 3.960 -0.001 0.000 0.269 302 G HA3 0.400 4.360 3.960 -0.001 0.000 0.269 302 G C 1.036 176.076 174.900 0.234 0.000 1.416 302 G CA 0.059 45.265 45.100 0.176 0.000 1.052 302 G HN 0.667 nan 8.290 nan 0.000 0.542 303 A N -1.362 121.646 122.820 0.313 0.000 2.032 303 A HA -0.075 4.245 4.320 -0.001 0.000 0.221 303 A C 2.389 180.151 177.584 0.297 0.000 1.165 303 A CA 2.607 54.883 52.037 0.399 0.000 0.645 303 A CB -1.044 18.223 19.000 0.446 0.000 0.807 303 A HN 0.546 nan 8.150 nan 0.000 0.453 304 T N -1.405 113.297 114.554 0.247 0.000 2.803 304 T HA -0.121 4.228 4.350 -0.001 0.000 0.269 304 T C 1.525 176.307 174.700 0.136 0.000 1.052 304 T CA 1.643 63.834 62.100 0.152 0.000 1.136 304 T CB -0.287 68.646 68.868 0.109 0.000 0.864 304 T HN 0.569 nan 8.240 nan 0.000 0.467 305 F N 1.333 121.291 119.950 0.014 0.000 2.243 305 F HA 0.157 4.684 4.527 -0.000 0.000 0.287 305 F C 1.908 177.722 175.800 0.023 0.000 1.067 305 F CA 0.373 58.368 58.000 -0.008 0.000 1.304 305 F CB -0.137 38.770 39.000 -0.156 0.000 1.087 305 F HN -0.074 nan 8.300 nan 0.000 0.513 306 I N 0.859 121.554 120.570 0.209 0.000 2.315 306 I HA -0.312 3.857 4.170 -0.001 0.000 0.251 306 I C 2.357 178.449 176.117 -0.043 0.000 1.125 306 I CA 1.395 62.737 61.300 0.069 0.000 1.392 306 I CB -1.456 36.492 38.000 -0.086 0.000 1.065 306 I HN 0.269 nan 8.210 nan 0.000 0.424 307 R N 0.728 121.215 120.500 -0.021 0.000 2.105 307 R HA -0.190 4.150 4.340 -0.001 0.000 0.239 307 R C 2.255 178.446 176.300 -0.183 0.000 1.135 307 R CA 1.437 57.499 56.100 -0.063 0.000 0.967 307 R CB -0.125 30.171 30.300 -0.008 0.000 0.861 307 R HN 0.367 nan 8.270 nan 0.000 0.442 308 K N -0.702 119.460 120.400 -0.397 0.000 2.323 308 K HA 0.037 4.357 4.320 -0.001 0.000 0.197 308 K C -0.598 175.488 176.600 -0.857 0.000 1.043 308 K CA 0.349 56.207 56.287 -0.716 0.000 0.997 308 K CB 0.505 32.355 32.500 -1.083 0.000 0.807 308 K HN -0.101 nan 8.250 nan 0.000 0.497 309 F N 0.648 120.484 119.950 -0.189 0.000 2.500 309 F HA 0.224 4.751 4.527 -0.001 0.000 0.349 309 F C -0.507 175.374 175.800 0.136 0.000 1.127 309 F CA -1.358 56.604 58.000 -0.064 0.000 0.998 309 F CB 0.450 39.258 39.000 -0.320 0.000 1.237 309 F HN -0.114 nan 8.300 nan 0.000 0.439 310 Y N 2.537 122.990 120.300 0.255 0.000 2.810 310 Y HA 0.146 4.695 4.550 -0.000 0.000 0.332 310 Y C 0.366 176.422 175.900 0.260 0.000 1.243 310 Y CA 0.718 58.963 58.100 0.240 0.000 1.537 310 Y CB 0.392 38.977 38.460 0.209 0.000 1.265 310 Y HN 0.570 nan 8.280 nan 0.000 0.572 311 T N 7.147 121.648 114.554 -0.089 0.000 2.792 311 T HA 0.214 4.564 4.350 -0.001 0.000 0.280 311 T C -0.991 173.459 174.700 -0.416 0.000 0.990 311 T CA -0.863 61.115 62.100 -0.203 0.000 0.960 311 T CB 1.044 69.798 68.868 -0.190 0.000 0.939 311 T HN 0.602 nan 8.240 nan 0.000 0.439 312 E N 2.745 122.589 120.200 -0.593 0.000 2.145 312 E HA 0.377 4.726 4.350 -0.001 0.000 0.270 312 E C -1.265 174.802 176.600 -0.889 0.000 0.906 312 E CA -0.647 55.378 56.400 -0.624 0.000 0.761 312 E CB 0.665 29.944 29.700 -0.701 0.000 1.116 312 E HN 0.436 nan 8.360 nan 0.000 0.408 313 F N 3.224 122.659 119.950 -0.857 0.000 2.361 313 F HA 0.181 4.707 4.527 -0.000 0.000 0.364 313 F C 0.403 175.718 175.800 -0.807 0.000 1.120 313 F CA -0.645 56.626 58.000 -1.215 0.000 1.102 313 F CB 0.972 38.632 39.000 -2.234 0.000 1.183 313 F HN 0.301 nan 8.300 nan 0.000 0.476 314 D N 4.026 124.326 120.400 -0.167 0.000 2.454 314 D HA 0.213 4.853 4.640 -0.001 0.000 0.225 314 D C 1.039 177.483 176.300 0.240 0.000 1.081 314 D CA -0.245 53.755 54.000 0.001 0.000 0.864 314 D CB 0.786 41.547 40.800 -0.065 0.000 1.040 314 D HN 0.349 nan 8.370 nan 0.000 0.517 315 R N 2.765 123.432 120.500 0.278 0.000 2.057 315 R HA 0.029 4.369 4.340 -0.001 0.000 0.229 315 R C 1.944 178.359 176.300 0.191 0.000 1.136 315 R CA 0.367 56.654 56.100 0.311 0.000 0.952 315 R CB -0.302 30.234 30.300 0.393 0.000 0.848 315 R HN 0.461 nan 8.270 nan 0.000 0.430 316 R N 1.176 121.760 120.500 0.141 0.000 2.162 316 R HA -0.182 4.158 4.340 -0.001 0.000 0.245 316 R C 0.895 177.222 176.300 0.046 0.000 1.129 316 R CA 2.123 58.269 56.100 0.076 0.000 0.940 316 R CB -0.591 29.730 30.300 0.035 0.000 0.875 316 R HN 0.387 nan 8.270 nan 0.000 0.437 317 N N 0.088 118.799 118.700 0.019 0.000 2.273 317 N HA 0.067 4.807 4.740 -0.001 0.000 0.231 317 N C -0.862 174.664 175.510 0.027 0.000 1.134 317 N CA -0.178 52.868 53.050 -0.007 0.000 0.856 317 N CB 0.330 38.770 38.487 -0.079 0.000 1.068 317 N HN 0.116 nan 8.380 nan 0.000 0.510 318 N N 1.274 120.030 118.700 0.093 0.000 2.642 318 N HA -0.216 4.524 4.740 -0.001 0.000 0.269 318 N C -1.165 174.424 175.510 0.132 0.000 1.073 318 N CA 0.824 53.948 53.050 0.123 0.000 0.748 318 N CB -0.459 38.058 38.487 0.050 0.000 0.894 318 N HN 0.493 nan 8.380 nan 0.000 0.548 319 R N -1.008 119.607 120.500 0.191 0.000 2.733 319 R HA 0.719 5.059 4.340 -0.001 0.000 0.272 319 R C -1.307 175.058 176.300 0.108 0.000 1.029 319 R CA -0.856 55.332 56.100 0.147 0.000 0.888 319 R CB 1.083 31.425 30.300 0.070 0.000 1.251 319 R HN 0.063 nan 8.270 nan 0.000 0.464 320 I N 0.504 121.046 120.570 -0.045 0.000 2.433 320 I HA 0.653 4.823 4.170 -0.001 0.000 0.292 320 I C -0.166 175.612 176.117 -0.566 0.000 1.001 320 I CA -0.684 60.342 61.300 -0.457 0.000 1.119 320 I CB 2.438 40.082 38.000 -0.593 0.000 1.289 320 I HN 0.844 nan 8.210 nan 0.000 0.438 321 G N 5.551 113.874 108.800 -0.795 0.000 2.461 321 G HA2 0.712 4.672 3.960 -0.001 0.000 0.323 321 G HA3 0.712 4.672 3.960 -0.001 0.000 0.323 321 G C -1.280 173.198 174.900 -0.703 0.000 1.229 321 G CA -0.260 44.264 45.100 -0.960 0.000 0.941 321 G HN 0.273 nan 8.290 nan 0.000 0.477 322 F N 0.857 120.809 119.950 0.002 0.000 2.492 322 F HA 0.787 5.314 4.527 -0.001 0.000 0.327 322 F C 0.578 176.443 175.800 0.108 0.000 1.079 322 F CA -0.718 57.346 58.000 0.107 0.000 0.967 322 F CB 2.511 41.491 39.000 -0.034 0.000 1.169 322 F HN 0.668 nan 8.300 nan 0.000 0.472 323 A N 2.220 125.168 122.820 0.213 0.000 2.527 323 A HA 0.658 4.978 4.320 -0.001 0.000 0.293 323 A C -1.478 176.277 177.584 0.284 0.000 1.117 323 A CA -0.837 51.155 52.037 -0.075 0.000 0.723 323 A CB 1.520 20.001 19.000 -0.865 0.000 1.313 323 A HN 0.814 nan 8.150 nan 0.000 0.411 324 L N 2.154 123.527 121.223 0.250 0.000 2.456 324 L HA 0.378 4.717 4.340 -0.001 0.000 0.277 324 L C 0.896 177.865 176.870 0.166 0.000 1.124 324 L CA -0.182 54.799 54.840 0.235 0.000 0.880 324 L CB 0.310 42.461 42.059 0.153 0.000 1.192 324 L HN 0.924 nan 8.230 nan 0.000 0.463 325 A N 6.480 129.398 122.820 0.163 0.000 2.406 325 A HA 0.462 4.782 4.320 -0.001 0.000 0.243 325 A C 0.173 177.860 177.584 0.172 0.000 1.082 325 A CA -0.131 52.060 52.037 0.257 0.000 0.786 325 A CB 0.485 19.681 19.000 0.326 0.000 1.029 325 A HN 0.949 nan 8.150 nan 0.000 0.495 326 R N 0.000 120.628 120.500 0.214 0.000 2.786 326 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 326 R CA 0.000 56.187 56.100 0.144 0.000 0.921 326 R CB 0.000 30.318 30.300 0.031 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535