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 3gsn_1_B DATA FIRST_RESID 2 DATA SEQUENCE MGVTQTPKFQ VLKTGQSMTL QcAQDMNHEY MSWYRQDPGM GLRLIHYSVG DATA SEQUENCE AGITDQGEVP NGYNVSRSTT EDFPLRLLSA APSQTSVYFc ASSPVTGGIY DATA SEQUENCE GYTFGSGTRL TVVEDLNKVF PPEVAVFEPS EAEISHTQKA TLVcLATGFF DATA SEQUENCE PDHVELSWWV NGKEVHSGVS TDPQPLKEQP ALNDSRYCLS SRLRVSATFW DATA SEQUENCE QNPRNHFRcQ VQFYGLSEND EWTQDRAKPV TQIVSAEAWG RAD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.271 176.300 -0.049 0.000 1.140 2 M CA 0.000 55.279 55.300 -0.034 0.000 0.988 2 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 3 G N 0.613 109.375 108.800 -0.062 0.000 2.450 3 G HA2 0.541 4.501 3.960 0.000 0.000 0.273 3 G HA3 0.541 4.501 3.960 0.000 0.000 0.273 3 G C -2.013 172.843 174.900 -0.074 0.000 1.221 3 G CA -0.394 44.667 45.100 -0.065 0.000 0.900 3 G HN 0.943 nan 8.290 nan 0.000 0.483 4 V N 1.688 121.577 119.914 -0.041 0.000 2.304 4 V HA 0.529 4.650 4.120 0.000 0.000 0.269 4 V C 0.684 176.767 176.094 -0.019 0.000 1.036 4 V CA -0.012 62.261 62.300 -0.044 0.000 0.840 4 V CB 0.531 32.332 31.823 -0.037 0.000 1.036 4 V HN 0.913 nan 8.190 nan 0.000 0.466 5 T N 4.473 119.012 114.554 -0.024 0.000 2.817 5 T HA 0.462 4.813 4.350 0.000 0.000 0.293 5 T C -0.534 174.163 174.700 -0.005 0.000 0.964 5 T CA -0.250 61.844 62.100 -0.011 0.000 1.085 5 T CB 1.026 69.888 68.868 -0.010 0.000 0.921 5 T HN 0.792 nan 8.240 nan 0.000 0.502 6 Q N 3.325 123.124 119.800 -0.002 0.000 2.263 6 Q HA 0.518 4.858 4.340 0.000 0.000 0.266 6 Q C -1.334 174.666 176.000 -0.000 0.000 1.002 6 Q CA -0.740 55.072 55.803 0.016 0.000 0.790 6 Q CB 1.727 30.468 28.738 0.005 0.000 1.272 6 Q HN 0.924 nan 8.270 nan 0.000 0.435 7 T N 1.442 116.008 114.554 0.021 0.000 2.912 7 T HA 0.757 5.107 4.350 0.000 0.000 0.299 7 T C -2.863 171.821 174.700 -0.026 0.000 1.052 7 T CA -1.681 60.407 62.100 -0.020 0.000 0.996 7 T CB 1.967 70.828 68.868 -0.012 0.000 1.070 7 T HN 0.383 nan 8.240 nan 0.000 0.465 8 P HA 0.476 nan 4.420 nan 0.000 0.284 8 P C 0.258 177.428 177.300 -0.216 0.000 1.287 8 P CA -0.877 62.158 63.100 -0.109 0.000 0.824 8 P CB 1.649 33.297 31.700 -0.087 0.000 1.180 9 K N -0.306 119.904 120.400 -0.316 0.000 2.031 9 K HA 0.076 4.396 4.320 0.000 0.000 0.205 9 K C 0.294 176.285 176.600 -1.016 0.000 1.049 9 K CA 1.426 57.305 56.287 -0.681 0.000 0.939 9 K CB -0.271 31.760 32.500 -0.782 0.000 0.717 9 K HN 0.365 nan 8.250 nan 0.000 0.438 10 F N 0.065 119.727 119.950 -0.481 0.000 2.577 10 F HA 0.428 4.955 4.527 0.000 0.000 0.318 10 F C -0.473 175.124 175.800 -0.338 0.000 1.065 10 F CA -1.086 56.542 58.000 -0.620 0.000 0.929 10 F CB 2.100 40.584 39.000 -0.860 0.000 1.237 10 F HN -0.177 nan 8.300 nan 0.000 0.468 11 Q N 1.214 120.977 119.800 -0.061 0.000 2.468 11 Q HA 0.628 4.968 4.340 0.000 0.000 0.263 11 Q C -2.276 173.840 176.000 0.194 0.000 0.979 11 Q CA -0.510 55.330 55.803 0.062 0.000 0.932 11 Q CB 2.154 30.887 28.738 -0.008 0.000 1.462 11 Q HN 0.478 nan 8.270 nan 0.000 0.403 12 V N 3.704 123.710 119.914 0.153 0.000 2.715 12 V HA 0.729 4.849 4.120 0.000 0.000 0.310 12 V C -0.432 175.722 176.094 0.101 0.000 1.054 12 V CA -0.746 61.641 62.300 0.146 0.000 0.928 12 V CB 1.719 33.618 31.823 0.127 0.000 1.007 12 V HN 0.780 nan 8.190 nan 0.000 0.437 13 L N 2.561 123.848 121.223 0.106 0.000 2.422 13 L HA 0.576 4.916 4.340 0.000 0.000 0.264 13 L C -0.501 176.423 176.870 0.091 0.000 0.984 13 L CA -0.743 54.144 54.840 0.079 0.000 0.819 13 L CB 2.615 44.708 42.059 0.057 0.000 1.330 13 L HN 0.667 nan 8.230 nan 0.000 0.410 14 K N 1.405 121.850 120.400 0.075 0.000 2.258 14 K HA 0.308 4.628 4.320 0.000 0.000 0.284 14 K C -0.346 176.288 176.600 0.057 0.000 1.051 14 K CA -0.401 55.932 56.287 0.077 0.000 0.923 14 K CB 1.075 33.619 32.500 0.073 0.000 1.046 14 K HN 0.550 nan 8.250 nan 0.000 0.474 15 T N 2.934 117.524 114.554 0.060 0.000 2.872 15 T HA 0.032 4.382 4.350 0.000 0.000 0.292 15 T C 1.180 175.895 174.700 0.024 0.000 1.036 15 T CA 1.403 63.528 62.100 0.042 0.000 1.136 15 T CB 0.213 69.108 68.868 0.044 0.000 1.052 15 T HN 0.954 nan 8.240 nan 0.000 0.512 16 G N 2.385 111.191 108.800 0.009 0.000 2.253 16 G HA2 -0.241 3.719 3.960 0.000 0.000 0.251 16 G HA3 -0.241 3.719 3.960 0.000 0.000 0.251 16 G C 0.107 175.001 174.900 -0.009 0.000 0.998 16 G CA 0.056 45.154 45.100 -0.004 0.000 0.621 16 G HN 0.746 nan 8.290 nan 0.000 0.524 17 Q N 1.172 120.971 119.800 -0.002 0.000 2.373 17 Q HA 0.497 4.837 4.340 0.000 0.000 0.255 17 Q C 0.760 176.744 176.000 -0.027 0.000 0.980 17 Q CA 0.555 56.354 55.803 -0.008 0.000 0.882 17 Q CB 1.033 29.775 28.738 0.006 0.000 1.249 17 Q HN 0.666 nan 8.270 nan 0.000 0.438 18 S N 2.261 117.939 115.700 -0.037 0.000 2.690 18 S HA 0.813 5.283 4.470 0.000 0.000 0.291 18 S C -0.404 174.157 174.600 -0.065 0.000 1.138 18 S CA -0.831 57.334 58.200 -0.059 0.000 1.013 18 S CB 1.716 64.879 63.200 -0.061 0.000 1.053 18 S HN 0.707 nan 8.310 nan 0.000 0.539 19 M N 0.953 120.497 119.600 -0.093 0.000 2.562 19 M HA 0.328 4.808 4.480 0.000 0.000 0.281 19 M C -1.954 174.257 176.300 -0.148 0.000 1.195 19 M CA -0.240 54.996 55.300 -0.106 0.000 0.888 19 M CB 2.201 34.739 32.600 -0.105 0.000 1.731 19 M HN 0.832 nan 8.290 nan 0.000 0.493 20 T N 3.732 118.202 114.554 -0.141 0.000 2.772 20 T HA 0.562 4.912 4.350 0.000 0.000 0.288 20 T C -0.740 173.850 174.700 -0.184 0.000 0.994 20 T CA -0.483 61.517 62.100 -0.168 0.000 0.951 20 T CB 0.763 69.561 68.868 -0.117 0.000 0.933 20 T HN 0.412 nan 8.240 nan 0.000 0.447 21 L N 4.403 125.455 121.223 -0.285 0.000 2.278 21 L HA 0.290 4.630 4.340 0.000 0.000 0.287 21 L C 0.512 177.347 176.870 -0.058 0.000 1.072 21 L CA -0.191 54.493 54.840 -0.260 0.000 0.819 21 L CB 0.780 42.486 42.059 -0.588 0.000 1.176 21 L HN 0.450 nan 8.230 nan 0.000 0.435 22 Q N 3.251 123.075 119.800 0.040 0.000 2.274 22 Q HA 0.416 4.756 4.340 0.000 0.000 0.256 22 Q C -0.441 175.683 176.000 0.207 0.000 0.927 22 Q CA -0.280 55.587 55.803 0.107 0.000 0.939 22 Q CB 2.033 30.796 28.738 0.042 0.000 1.201 22 Q HN 0.754 nan 8.270 nan 0.000 0.426 23 c N 0.323 119.071 118.600 0.247 0.000 2.609 23 c HA 0.975 5.546 4.570 0.000 0.000 0.313 23 c C -0.888 173.250 174.090 0.080 0.000 1.175 23 c CA -0.558 55.847 56.329 0.126 0.000 1.434 23 c CB 1.169 43.670 42.510 -0.014 0.000 2.005 23 c HN 0.894 nan 8.230 nan 0.000 0.471 24 A N 4.073 126.907 122.820 0.024 0.000 2.449 24 A HA 0.882 5.202 4.320 0.000 0.000 0.302 24 A C -0.908 176.657 177.584 -0.032 0.000 1.048 24 A CA -0.490 51.552 52.037 0.008 0.000 0.708 24 A CB 1.606 20.612 19.000 0.010 0.000 1.274 24 A HN 1.259 nan 8.150 nan 0.000 0.410 25 Q N 0.260 120.028 119.800 -0.053 0.000 2.458 25 Q HA 0.713 5.054 4.340 0.000 0.000 0.282 25 Q C -1.013 174.927 176.000 -0.099 0.000 1.106 25 Q CA -0.505 55.238 55.803 -0.100 0.000 0.814 25 Q CB 1.974 30.623 28.738 -0.148 0.000 1.425 25 Q HN 0.482 nan 8.270 nan 0.000 0.437 26 D N 0.813 121.136 120.400 -0.129 0.000 2.740 26 D HA 0.204 4.845 4.640 0.000 0.000 0.301 26 D C -0.087 176.133 176.300 -0.132 0.000 1.408 26 D CA -0.214 53.724 54.000 -0.104 0.000 0.808 26 D CB 0.012 40.769 40.800 -0.072 0.000 1.128 26 D HN 0.692 nan 8.370 nan 0.000 0.465 27 M N -0.307 119.168 119.600 -0.208 0.000 2.347 27 M HA 0.233 4.713 4.480 0.000 0.000 0.302 27 M C -0.023 176.199 176.300 -0.129 0.000 1.051 27 M CA -0.328 54.830 55.300 -0.236 0.000 0.988 27 M CB 0.148 32.445 32.600 -0.504 0.000 1.475 27 M HN -0.153 nan 8.290 nan 0.000 0.530 28 N N 0.781 119.431 118.700 -0.083 0.000 2.741 28 N HA -0.182 4.558 4.740 0.000 0.000 0.250 28 N C -0.776 174.772 175.510 0.063 0.000 1.115 28 N CA 0.703 53.744 53.050 -0.015 0.000 0.724 28 N CB -1.880 36.600 38.487 -0.011 0.000 1.090 28 N HN 0.644 nan 8.380 nan 0.000 0.558 29 H N 1.017 120.025 119.070 -0.103 0.000 2.848 29 H HA 0.034 4.591 4.556 0.000 0.000 0.317 29 H C 1.307 176.571 175.328 -0.106 0.000 1.046 29 H CA -0.038 55.938 56.048 -0.122 0.000 1.470 29 H CB 1.002 30.678 29.762 -0.144 0.000 1.483 29 H HN 0.280 nan 8.280 nan 0.000 0.548 30 E N 3.063 123.266 120.200 0.005 0.000 2.006 30 E HA -0.187 4.163 4.350 0.000 0.000 0.192 30 E C 0.033 176.604 176.600 -0.049 0.000 0.993 30 E CA 0.715 57.104 56.400 -0.019 0.000 0.808 30 E CB 0.011 29.709 29.700 -0.003 0.000 0.764 30 E HN 0.502 nan 8.360 nan 0.000 0.449 31 Y N 1.229 121.430 120.300 -0.165 0.000 2.544 31 Y HA 0.074 4.625 4.550 0.000 0.000 0.330 31 Y C -0.116 175.632 175.900 -0.254 0.000 1.136 31 Y CA 0.550 58.533 58.100 -0.196 0.000 1.417 31 Y CB 0.247 38.574 38.460 -0.221 0.000 1.229 31 Y HN -0.057 nan 8.280 nan 0.000 0.532 32 M N 5.226 124.418 119.600 -0.681 0.000 2.446 32 M HA 0.450 4.931 4.480 0.000 0.000 0.294 32 M C -1.051 174.816 176.300 -0.722 0.000 1.158 32 M CA -0.668 54.267 55.300 -0.607 0.000 0.899 32 M CB 2.483 34.669 32.600 -0.691 0.000 1.687 32 M HN 0.642 nan 8.290 nan 0.000 0.455 33 S N 0.510 116.076 115.700 -0.223 0.000 2.570 33 S HA 0.732 5.202 4.470 0.000 0.000 0.270 33 S C -2.167 172.520 174.600 0.144 0.000 1.149 33 S CA -0.889 57.366 58.200 0.091 0.000 0.837 33 S CB 1.399 64.727 63.200 0.213 0.000 1.124 33 S HN 0.741 nan 8.310 nan 0.000 0.465 34 W N 1.106 122.556 121.300 0.250 0.000 2.417 34 W HA 0.659 5.319 4.660 -0.000 0.000 0.315 34 W C -1.287 175.244 176.519 0.020 0.000 1.045 34 W CA -0.420 57.044 57.345 0.199 0.000 1.221 34 W CB 1.262 30.791 29.460 0.115 0.000 1.309 34 W HN 0.649 nan 8.180 nan 0.000 0.453 35 Y N 2.586 123.172 120.300 0.477 0.000 2.487 35 Y HA 0.556 5.106 4.550 -0.000 0.000 0.337 35 Y C 0.642 176.746 175.900 0.339 0.000 1.076 35 Y CA -1.439 56.867 58.100 0.343 0.000 1.115 35 Y CB 1.466 40.104 38.460 0.297 0.000 1.235 35 Y HN 0.347 nan 8.280 nan 0.000 0.468 36 R N 0.864 121.543 120.500 0.298 0.000 2.782 36 R HA 0.730 5.071 4.340 0.000 0.000 0.258 36 R C -1.342 175.025 176.300 0.112 0.000 1.055 36 R CA -1.169 54.954 56.100 0.039 0.000 1.065 36 R CB 1.386 31.570 30.300 -0.192 0.000 1.172 36 R HN 0.598 nan 8.270 nan 0.000 0.510 37 Q N 1.025 120.837 119.800 0.019 0.000 2.292 37 Q HA 0.333 4.673 4.340 0.000 0.000 0.270 37 Q C -2.153 173.863 176.000 0.026 0.000 1.024 37 Q CA -0.473 55.375 55.803 0.075 0.000 0.768 37 Q CB 2.060 30.901 28.738 0.171 0.000 1.250 37 Q HN 0.729 nan 8.270 nan 0.000 0.447 38 D N 5.053 125.477 120.400 0.040 0.000 2.855 38 D HA 0.363 5.003 4.640 0.000 0.000 0.241 38 D C -2.685 173.642 176.300 0.045 0.000 1.277 38 D CA -1.312 52.713 54.000 0.042 0.000 0.918 38 D CB 1.518 42.344 40.800 0.043 0.000 1.462 38 D HN 0.343 nan 8.370 nan 0.000 0.559 39 P HA 0.159 nan 4.420 nan 0.000 0.263 39 P C 1.172 178.493 177.300 0.035 0.000 1.168 39 P CA 0.983 64.108 63.100 0.041 0.000 0.759 39 P CB 0.622 32.351 31.700 0.049 0.000 0.782 40 G N 2.251 111.066 108.800 0.026 0.000 2.279 40 G HA2 -0.305 3.655 3.960 0.000 0.000 0.223 40 G HA3 -0.305 3.655 3.960 0.000 0.000 0.223 40 G C 0.544 175.456 174.900 0.021 0.000 1.015 40 G CA 0.391 45.505 45.100 0.023 0.000 0.621 40 G HN 0.480 nan 8.290 nan 0.000 0.506 41 M N 0.798 120.414 119.600 0.026 0.000 2.306 41 M HA 0.541 5.021 4.480 0.000 0.000 0.292 41 M C 1.702 178.017 176.300 0.024 0.000 1.018 41 M CA 1.196 56.513 55.300 0.028 0.000 1.007 41 M CB 0.888 33.512 32.600 0.041 0.000 1.510 41 M HN 1.537 nan 8.290 nan 0.000 0.537 42 G N 1.682 110.491 108.800 0.016 0.000 2.611 42 G HA2 -0.291 3.669 3.960 0.000 0.000 0.301 42 G HA3 -0.291 3.669 3.960 0.000 0.000 0.301 42 G C -0.212 174.703 174.900 0.024 0.000 1.233 42 G CA -0.255 44.845 45.100 -0.001 0.000 0.993 42 G HN 0.345 nan 8.290 nan 0.000 0.553 43 L N 1.306 122.531 121.223 0.004 0.000 2.278 43 L HA 0.498 4.839 4.340 0.000 0.000 0.287 43 L C 0.962 177.941 176.870 0.182 0.000 1.072 43 L CA -0.226 54.656 54.840 0.070 0.000 0.819 43 L CB 0.900 42.904 42.059 -0.091 0.000 1.176 43 L HN 0.432 nan 8.230 nan 0.000 0.435 44 R N 2.987 123.635 120.500 0.246 0.000 2.514 44 R HA 0.473 4.813 4.340 0.000 0.000 0.301 44 R C -0.891 175.568 176.300 0.264 0.000 0.962 44 R CA -1.057 55.182 56.100 0.233 0.000 0.882 44 R CB 2.261 32.642 30.300 0.135 0.000 1.143 44 R HN 0.339 nan 8.270 nan 0.000 0.452 45 L N 4.005 125.313 121.223 0.141 0.000 2.380 45 L HA 0.230 4.571 4.340 0.000 0.000 0.273 45 L C 0.306 177.138 176.870 -0.063 0.000 1.138 45 L CA 0.550 55.275 54.840 -0.192 0.000 0.832 45 L CB 0.558 42.451 42.059 -0.277 0.000 1.124 45 L HN 0.697 nan 8.230 nan 0.000 0.454 46 I N 2.921 123.462 120.570 -0.048 0.000 3.700 46 I HA 0.124 4.294 4.170 0.000 0.000 0.232 46 I C 0.255 176.379 176.117 0.011 0.000 1.033 46 I CA -0.234 61.081 61.300 0.023 0.000 1.525 46 I CB -0.092 37.902 38.000 -0.011 0.000 1.411 46 I HN 0.489 nan 8.210 nan 0.000 0.458 47 H N -0.033 119.122 119.070 0.141 0.000 2.600 47 H HA 0.379 4.936 4.556 0.001 0.000 0.357 47 H C -1.539 174.013 175.328 0.373 0.000 1.106 47 H CA -0.524 55.651 56.048 0.211 0.000 1.193 47 H CB 2.247 32.084 29.762 0.126 0.000 1.594 47 H HN 0.132 nan 8.280 nan 0.000 0.526 48 Y N 0.007 120.454 120.300 0.246 0.000 2.587 48 Y HA 0.620 5.170 4.550 0.000 0.000 0.337 48 Y C -0.556 175.289 175.900 -0.091 0.000 1.065 48 Y CA -1.252 56.866 58.100 0.029 0.000 1.126 48 Y CB 1.677 40.097 38.460 -0.067 0.000 1.279 48 Y HN 0.404 nan 8.280 nan 0.000 0.489 49 S N 0.989 116.334 115.700 -0.591 0.000 2.677 49 S HA 0.410 4.880 4.470 0.000 0.000 0.283 49 S C -0.144 174.097 174.600 -0.599 0.000 1.159 49 S CA -0.244 57.581 58.200 -0.625 0.000 1.001 49 S CB 1.004 63.678 63.200 -0.876 0.000 1.032 49 S HN 1.335 nan 8.310 nan 0.000 0.487 50 V N 2.390 122.144 119.914 -0.266 0.000 3.608 50 V HA 0.732 4.852 4.120 0.000 0.000 0.269 50 V C 0.838 176.909 176.094 -0.039 0.000 1.245 50 V CA 0.931 63.211 62.300 -0.033 0.000 1.138 50 V CB -0.487 31.424 31.823 0.148 0.000 0.841 50 V HN 1.087 nan 8.190 nan 0.000 0.451 51 G N -0.894 107.842 108.800 -0.106 0.000 2.322 51 G HA2 0.543 4.503 3.960 0.000 0.000 0.295 51 G HA3 0.543 4.503 3.960 0.000 0.000 0.295 51 G C -0.786 174.074 174.900 -0.066 0.000 1.369 51 G CA -0.424 44.635 45.100 -0.067 0.000 0.821 51 G HN 0.958 nan 8.290 nan 0.000 0.536 52 A N -0.453 122.343 122.820 -0.039 0.000 2.484 52 A HA 0.610 4.930 4.320 0.000 0.000 0.268 52 A C 1.553 179.130 177.584 -0.012 0.000 1.114 52 A CA 1.563 53.587 52.037 -0.021 0.000 0.780 52 A CB -0.468 18.524 19.000 -0.013 0.000 1.061 52 A HN 2.836 nan 8.150 nan 0.000 0.505 53 G N 1.849 110.647 108.800 -0.003 0.000 2.238 53 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 53 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 53 G C 0.074 174.972 174.900 -0.003 0.000 0.996 53 G CA 0.045 45.146 45.100 0.001 0.000 0.632 53 G HN 0.869 nan 8.290 nan 0.000 0.503 54 I N 2.081 122.640 120.570 -0.018 0.000 2.321 54 I HA 0.576 4.746 4.170 0.000 0.000 0.291 54 I C -0.032 176.052 176.117 -0.055 0.000 0.998 54 I CA -0.511 60.769 61.300 -0.034 0.000 1.227 54 I CB 1.900 39.877 38.000 -0.039 0.000 1.368 54 I HN -0.014 nan 8.210 nan 0.000 0.466 55 T N 4.515 119.041 114.554 -0.046 0.000 2.876 55 T HA 0.443 4.793 4.350 0.000 0.000 0.289 55 T C -1.073 173.546 174.700 -0.135 0.000 1.014 55 T CA -0.518 61.555 62.100 -0.046 0.000 0.986 55 T CB 1.770 70.676 68.868 0.064 0.000 1.021 55 T HN 0.467 nan 8.240 nan 0.000 0.458 56 D N 1.651 121.867 120.400 -0.306 0.000 2.753 56 D HA 0.258 4.898 4.640 0.000 0.000 0.224 56 D C -0.554 175.571 176.300 -0.292 0.000 1.213 56 D CA -0.535 53.222 54.000 -0.404 0.000 0.833 56 D CB 2.208 42.542 40.800 -0.777 0.000 1.607 56 D HN 0.447 nan 8.370 nan 0.000 0.463 57 Q N 0.188 119.947 119.800 -0.069 0.000 2.382 57 Q HA 0.571 4.911 4.340 0.000 0.000 0.229 57 Q C 0.421 176.470 176.000 0.082 0.000 1.006 57 Q CA -0.433 55.293 55.803 -0.128 0.000 0.916 57 Q CB 1.209 29.885 28.738 -0.103 0.000 1.235 57 Q HN 0.525 nan 8.270 nan 0.000 0.512 58 G N -0.264 108.498 108.800 -0.063 0.000 3.217 58 G HA2 0.080 4.040 3.960 0.000 0.000 0.213 58 G HA3 0.080 4.040 3.960 0.000 0.000 0.213 58 G C 0.156 175.060 174.900 0.008 0.000 1.294 58 G CA -0.308 44.825 45.100 0.055 0.000 0.987 58 G HN 0.744 nan 8.290 nan 0.000 0.584 59 E N -1.538 118.671 120.200 0.015 0.000 2.051 59 E HA -0.106 4.244 4.350 0.000 0.000 0.192 59 E C 1.125 177.748 176.600 0.037 0.000 0.991 59 E CA 1.603 58.021 56.400 0.031 0.000 0.799 59 E CB -0.001 29.727 29.700 0.046 0.000 0.748 59 E HN 0.352 nan 8.360 nan 0.000 0.449 60 V N -1.842 118.098 119.914 0.044 0.000 2.468 60 V HA 0.340 4.460 4.120 0.000 0.000 0.256 60 V C -2.308 173.874 176.094 0.147 0.000 0.998 60 V CA -1.055 61.302 62.300 0.096 0.000 1.114 60 V CB 0.990 32.890 31.823 0.128 0.000 1.378 60 V HN 0.064 nan 8.190 nan 0.000 0.573 61 P HA 0.058 nan 4.420 nan 0.000 0.239 61 P C 0.582 178.074 177.300 0.320 0.000 1.188 61 P CA 0.231 63.367 63.100 0.060 0.000 0.794 61 P CB 0.224 31.735 31.700 -0.314 0.000 0.937 62 N N 1.143 119.961 118.700 0.197 0.000 2.374 62 N HA 0.089 4.829 4.740 0.000 0.000 0.269 62 N C 1.554 177.095 175.510 0.051 0.000 1.310 62 N CA 1.976 55.100 53.050 0.123 0.000 0.877 62 N CB -0.497 38.035 38.487 0.075 0.000 1.096 62 N HN 0.273 nan 8.380 nan 0.000 0.484 63 G N 2.403 111.191 108.800 -0.020 0.000 2.234 63 G HA2 -0.259 3.701 3.960 0.000 0.000 0.235 63 G HA3 -0.259 3.701 3.960 0.000 0.000 0.235 63 G C -0.437 174.279 174.900 -0.307 0.000 0.997 63 G CA 0.176 45.148 45.100 -0.213 0.000 0.623 63 G HN 0.575 nan 8.290 nan 0.000 0.514 64 Y N 1.844 122.155 120.300 0.018 0.000 2.487 64 Y HA 0.630 5.180 4.550 0.000 0.000 0.337 64 Y C 0.628 176.399 175.900 -0.215 0.000 1.076 64 Y CA -0.467 57.574 58.100 -0.098 0.000 1.115 64 Y CB 1.320 39.732 38.460 -0.080 0.000 1.235 64 Y HN 0.464 nan 8.280 nan 0.000 0.468 65 N N -0.081 118.493 118.700 -0.210 0.000 2.697 65 N HA 0.820 5.560 4.740 0.000 0.000 0.272 65 N C -1.700 173.519 175.510 -0.484 0.000 1.381 65 N CA -0.995 51.788 53.050 -0.444 0.000 0.797 65 N CB 2.740 41.085 38.487 -0.236 0.000 1.523 65 N HN 0.484 nan 8.380 nan 0.000 0.518 66 V N -3.527 116.098 119.914 -0.480 0.000 3.202 66 V HA 0.843 4.963 4.120 0.000 0.000 0.306 66 V C -0.591 175.355 176.094 -0.247 0.000 1.283 66 V CA -0.705 61.328 62.300 -0.446 0.000 1.065 66 V CB 1.037 32.422 31.823 -0.730 0.000 1.079 66 V HN 1.040 nan 8.190 nan 0.000 0.448 67 S N 0.750 116.342 115.700 -0.181 0.000 2.627 67 S HA 0.895 5.365 4.470 0.000 0.000 0.283 67 S C -0.660 174.016 174.600 0.126 0.000 1.127 67 S CA -0.667 57.518 58.200 -0.024 0.000 0.863 67 S CB 2.421 65.601 63.200 -0.032 0.000 1.121 67 S HN 1.431 nan 8.310 nan 0.000 0.479 68 R N 0.960 121.545 120.500 0.142 0.000 2.734 68 R HA 0.340 4.680 4.340 0.000 0.000 0.242 68 R C 0.482 176.824 176.300 0.070 0.000 1.617 68 R CA 0.462 56.664 56.100 0.169 0.000 1.572 68 R CB -0.082 30.329 30.300 0.185 0.000 1.477 68 R HN 0.773 nan 8.270 nan 0.000 0.707 69 S N -1.589 114.141 115.700 0.050 0.000 2.522 69 S HA -0.009 4.462 4.470 0.000 0.000 0.227 69 S C 0.872 175.483 174.600 0.019 0.000 0.986 69 S CA 0.693 58.908 58.200 0.025 0.000 0.929 69 S CB -0.040 63.170 63.200 0.016 0.000 0.769 69 S HN 0.561 nan 8.310 nan 0.000 0.529 70 T N -3.442 111.127 114.554 0.026 0.000 2.865 70 T HA 0.471 4.821 4.350 0.000 0.000 0.294 70 T C 0.657 175.360 174.700 0.006 0.000 1.119 70 T CA -0.434 61.673 62.100 0.013 0.000 1.007 70 T CB 1.230 70.106 68.868 0.012 0.000 1.225 70 T HN -0.149 nan 8.240 nan 0.000 0.515 71 T N 0.667 115.216 114.554 -0.008 0.000 2.867 71 T HA -0.031 4.320 4.350 0.000 0.000 0.268 71 T C 1.480 176.165 174.700 -0.025 0.000 1.057 71 T CA 1.747 63.834 62.100 -0.022 0.000 1.136 71 T CB -0.312 68.543 68.868 -0.022 0.000 0.874 71 T HN 0.718 nan 8.240 nan 0.000 0.466 72 E N 0.662 120.855 120.200 -0.011 0.000 2.086 72 E HA 0.099 4.449 4.350 0.000 0.000 0.190 72 E C 0.296 176.904 176.600 0.014 0.000 0.975 72 E CA 0.650 57.042 56.400 -0.013 0.000 0.813 72 E CB 0.163 29.856 29.700 -0.011 0.000 0.768 72 E HN 0.442 nan 8.360 nan 0.000 0.457 73 D N -1.300 119.131 120.400 0.051 0.000 2.252 73 D HA 0.354 4.995 4.640 0.000 0.000 0.245 73 D C -1.328 175.111 176.300 0.231 0.000 1.009 73 D CA -0.508 53.556 54.000 0.107 0.000 0.870 73 D CB 1.262 42.108 40.800 0.077 0.000 1.251 73 D HN -0.116 nan 8.370 nan 0.000 0.460 74 F N 3.295 123.277 119.950 0.053 0.000 2.872 74 F HA 0.311 4.838 4.527 0.000 0.000 0.363 74 F C -2.612 173.368 175.800 0.300 0.000 1.357 74 F CA -2.446 55.625 58.000 0.118 0.000 1.174 74 F CB 1.106 40.139 39.000 0.056 0.000 1.860 74 F HN 0.064 nan 8.300 nan 0.000 0.615 75 P HA 0.122 nan 4.420 nan 0.000 0.271 75 P C -0.619 176.505 177.300 -0.294 0.000 1.226 75 P CA -0.168 62.904 63.100 -0.047 0.000 0.765 75 P CB 1.815 33.472 31.700 -0.072 0.000 0.835 76 L N 4.597 125.545 121.223 -0.458 0.000 2.259 76 L HA 0.390 4.730 4.340 0.000 0.000 0.288 76 L C 0.381 176.943 176.870 -0.514 0.000 1.051 76 L CA -0.593 53.763 54.840 -0.807 0.000 0.824 76 L CB 0.218 41.279 42.059 -1.664 0.000 1.206 76 L HN 0.208 nan 8.230 nan 0.000 0.429 77 R N 4.267 124.550 120.500 -0.363 0.000 2.229 77 R HA 0.458 4.798 4.340 0.000 0.000 0.328 77 R C -1.208 174.980 176.300 -0.186 0.000 1.009 77 R CA -0.283 55.670 56.100 -0.244 0.000 0.864 77 R CB 0.686 30.872 30.300 -0.190 0.000 1.085 77 R HN 0.629 nan 8.270 nan 0.000 0.453 78 L N 7.313 128.435 121.223 -0.168 0.000 2.358 78 L HA 0.199 4.539 4.340 0.000 0.000 0.274 78 L C 0.863 177.646 176.870 -0.145 0.000 1.136 78 L CA 0.155 54.902 54.840 -0.154 0.000 0.970 78 L CB 0.356 42.328 42.059 -0.146 0.000 1.314 78 L HN 0.828 nan 8.230 nan 0.000 0.427 79 L N 0.589 121.727 121.223 -0.142 0.000 2.012 79 L HA -0.284 4.056 4.340 0.000 0.000 0.236 79 L C 1.091 177.905 176.870 -0.094 0.000 1.099 79 L CA 1.769 56.544 54.840 -0.109 0.000 0.821 79 L CB -0.662 41.337 42.059 -0.101 0.000 0.918 79 L HN 0.601 nan 8.230 nan 0.000 0.445 80 S N -0.761 114.878 115.700 -0.102 0.000 2.746 80 S HA 0.639 5.109 4.470 0.000 0.000 0.273 80 S C -0.364 174.189 174.600 -0.078 0.000 1.172 80 S CA -0.642 57.514 58.200 -0.074 0.000 1.116 80 S CB 0.897 64.064 63.200 -0.056 0.000 1.057 80 S HN 0.385 nan 8.310 nan 0.000 0.483 81 A N 3.883 126.668 122.820 -0.060 0.000 2.537 81 A HA 0.566 4.887 4.320 0.000 0.000 0.260 81 A C 0.750 178.322 177.584 -0.021 0.000 1.082 81 A CA 0.388 52.398 52.037 -0.044 0.000 0.765 81 A CB -0.404 18.589 19.000 -0.010 0.000 1.019 81 A HN 1.224 nan 8.150 nan 0.000 0.507 82 A N 4.475 127.279 122.820 -0.027 0.000 2.306 82 A HA 0.733 5.053 4.320 0.000 0.000 0.330 82 A C -1.692 175.913 177.584 0.035 0.000 1.146 82 A CA -1.852 50.186 52.037 0.001 0.000 0.827 82 A CB 0.607 19.599 19.000 -0.014 0.000 1.178 82 A HN 0.528 nan 8.150 nan 0.000 0.490 83 P HA -0.096 nan 4.420 nan 0.000 0.231 83 P C 1.125 178.477 177.300 0.086 0.000 1.158 83 P CA 1.677 64.825 63.100 0.079 0.000 0.763 83 P CB 0.195 31.941 31.700 0.076 0.000 0.805 84 S N -2.238 113.503 115.700 0.069 0.000 2.575 84 S HA 0.063 4.533 4.470 0.000 0.000 0.215 84 S C 1.555 176.215 174.600 0.099 0.000 0.966 84 S CA -0.012 58.234 58.200 0.077 0.000 0.911 84 S CB -0.544 62.692 63.200 0.060 0.000 0.780 84 S HN 0.144 nan 8.310 nan 0.000 0.514 85 Q N 1.253 121.114 119.800 0.102 0.000 2.403 85 Q HA 0.168 4.508 4.340 0.000 0.000 0.203 85 Q C -0.286 175.853 176.000 0.231 0.000 0.932 85 Q CA 0.087 55.993 55.803 0.173 0.000 0.945 85 Q CB 0.165 28.959 28.738 0.092 0.000 1.045 85 Q HN 0.416 nan 8.270 nan 0.000 0.511 86 T N 0.613 115.268 114.554 0.168 0.000 2.902 86 T HA 0.211 4.561 4.350 0.000 0.000 0.301 86 T C -0.160 174.609 174.700 0.115 0.000 1.012 86 T CA 0.331 62.529 62.100 0.164 0.000 1.151 86 T CB 0.755 69.713 68.868 0.149 0.000 0.946 86 T HN 0.067 nan 8.240 nan 0.000 0.542 87 S N 1.598 117.348 115.700 0.083 0.000 2.655 87 S HA 0.431 4.901 4.470 0.000 0.000 0.263 87 S C -1.754 172.775 174.600 -0.117 0.000 1.091 87 S CA -0.749 57.401 58.200 -0.083 0.000 0.865 87 S CB 0.628 63.639 63.200 -0.315 0.000 1.146 87 S HN 0.427 nan 8.310 nan 0.000 0.482 88 V N 2.631 122.427 119.914 -0.197 0.000 2.448 88 V HA 0.568 4.688 4.120 0.000 0.000 0.295 88 V C -1.380 174.574 176.094 -0.233 0.000 1.025 88 V CA -0.388 61.829 62.300 -0.139 0.000 0.859 88 V CB 0.909 32.727 31.823 -0.009 0.000 0.988 88 V HN 0.759 nan 8.190 nan 0.000 0.431 89 Y N 3.907 124.159 120.300 -0.081 0.000 2.420 89 Y HA 0.739 5.289 4.550 0.000 0.000 0.334 89 Y C -0.366 175.495 175.900 -0.065 0.000 1.094 89 Y CA -0.714 57.441 58.100 0.091 0.000 1.126 89 Y CB 1.731 40.266 38.460 0.125 0.000 1.217 89 Y HN 0.499 nan 8.280 nan 0.000 0.462 90 F N 0.906 121.194 119.950 0.563 0.000 2.565 90 F HA 0.513 5.040 4.527 0.000 0.000 0.313 90 F C -0.695 175.195 175.800 0.149 0.000 1.091 90 F CA -1.129 57.101 58.000 0.383 0.000 0.915 90 F CB 1.630 40.887 39.000 0.429 0.000 1.208 90 F HN 0.494 nan 8.300 nan 0.000 0.453 91 c N 3.376 121.910 118.600 -0.109 0.000 2.301 91 c HA 0.944 5.514 4.570 0.000 0.000 0.323 91 c C -0.512 173.436 174.090 -0.236 0.000 1.265 91 c CA -0.191 55.739 56.329 -0.665 0.000 1.503 91 c CB -0.856 40.947 42.510 -1.179 0.000 2.195 91 c HN 0.934 nan 8.230 nan 0.000 0.477 92 A N 5.016 127.717 122.820 -0.199 0.000 2.365 92 A HA 0.940 5.260 4.320 0.000 0.000 0.318 92 A C -0.124 177.400 177.584 -0.100 0.000 1.091 92 A CA -0.067 51.809 52.037 -0.268 0.000 0.763 92 A CB 1.556 20.142 19.000 -0.689 0.000 1.248 92 A HN 1.760 nan 8.150 nan 0.000 0.442 93 S N 0.380 116.010 115.700 -0.117 0.000 2.667 93 S HA 0.915 5.385 4.470 0.000 0.000 0.292 93 S C -0.430 174.036 174.600 -0.223 0.000 1.126 93 S CA 0.063 58.207 58.200 -0.093 0.000 0.881 93 S CB 1.628 64.849 63.200 0.036 0.000 1.132 93 S HN 2.236 nan 8.310 nan 0.000 0.492 94 S N -0.137 115.350 115.700 -0.355 0.000 2.537 94 S HA 0.613 5.083 4.470 0.000 0.000 0.270 94 S C -2.625 171.450 174.600 -0.875 0.000 1.142 94 S CA -1.199 56.573 58.200 -0.714 0.000 0.870 94 S CB 1.612 64.367 63.200 -0.741 0.000 1.112 94 S HN 0.452 nan 8.310 nan 0.000 0.466 95 P HA -0.019 nan 4.420 nan 0.000 0.215 95 P C 0.606 177.695 177.300 -0.351 0.000 1.157 95 P CA 1.494 64.087 63.100 -0.844 0.000 0.868 95 P CB -0.400 30.776 31.700 -0.874 0.000 0.788 96 V N -3.621 116.150 119.914 -0.237 0.000 2.444 96 V HA 0.467 4.587 4.120 0.000 0.000 0.294 96 V C -0.096 175.969 176.094 -0.048 0.000 1.022 96 V CA -0.808 61.453 62.300 -0.065 0.000 0.850 96 V CB 0.860 32.711 31.823 0.047 0.000 0.992 96 V HN -0.189 nan 8.190 nan 0.000 0.426 97 T N 4.177 118.728 114.554 -0.005 0.000 2.940 97 T HA 0.439 4.790 4.350 0.000 0.000 0.309 97 T C 1.436 176.130 174.700 -0.010 0.000 1.056 97 T CA 1.447 63.561 62.100 0.024 0.000 1.137 97 T CB 0.745 69.683 68.868 0.116 0.000 0.976 97 T HN 2.100 nan 8.240 nan 0.000 0.547 98 G N 2.071 110.844 108.800 -0.046 0.000 2.196 98 G HA2 -0.204 3.757 3.960 0.000 0.000 0.268 98 G HA3 -0.204 3.757 3.960 0.000 0.000 0.268 98 G C 0.530 175.401 174.900 -0.048 0.000 0.975 98 G CA 0.221 45.297 45.100 -0.040 0.000 0.648 98 G HN 1.124 nan 8.290 nan 0.000 0.538 99 G N -0.549 108.222 108.800 -0.049 0.000 2.557 99 G HA2 0.650 4.610 3.960 0.000 0.000 0.292 99 G HA3 0.650 4.610 3.960 0.000 0.000 0.292 99 G C 1.166 176.020 174.900 -0.076 0.000 1.237 99 G CA -0.256 44.824 45.100 -0.034 0.000 0.978 99 G HN 1.028 nan 8.290 nan 0.000 0.498 100 I N -3.235 117.251 120.570 -0.141 0.000 3.941 100 I HA 0.349 4.519 4.170 0.000 0.000 0.321 100 I C -0.093 175.951 176.117 -0.123 0.000 1.284 100 I CA -0.610 60.603 61.300 -0.144 0.000 1.226 100 I CB -0.142 37.752 38.000 -0.177 0.000 1.045 100 I HN 0.191 nan 8.210 nan 0.000 0.420 101 Y N 3.485 123.729 120.300 -0.093 0.000 3.073 101 Y HA 0.139 4.690 4.550 0.000 0.000 0.344 101 Y C 1.642 177.515 175.900 -0.045 0.000 1.277 101 Y CA 0.916 58.960 58.100 -0.092 0.000 1.534 101 Y CB 0.011 38.372 38.460 -0.166 0.000 1.273 101 Y HN 0.189 nan 8.280 nan 0.000 0.633 102 G N 1.289 110.202 108.800 0.188 0.000 2.539 102 G HA2 0.219 4.179 3.960 0.000 0.000 0.258 102 G HA3 0.219 4.179 3.960 0.000 0.000 0.258 102 G C -1.594 173.436 174.900 0.217 0.000 1.202 102 G CA -0.623 44.606 45.100 0.215 0.000 0.851 102 G HN 0.456 nan 8.290 nan 0.000 0.556 103 Y N -0.073 120.246 120.300 0.032 0.000 2.365 103 Y HA 0.335 4.885 4.550 0.000 0.000 0.340 103 Y C 1.289 177.220 175.900 0.051 0.000 1.016 103 Y CA -0.686 57.385 58.100 -0.048 0.000 1.196 103 Y CB 1.430 39.735 38.460 -0.259 0.000 1.167 103 Y HN 0.421 nan 8.280 nan 0.000 0.509 104 T N 5.016 119.654 114.554 0.141 0.000 2.723 104 T HA 0.396 4.746 4.350 0.000 0.000 0.297 104 T C -0.475 174.309 174.700 0.140 0.000 0.925 104 T CA -0.385 61.822 62.100 0.178 0.000 1.030 104 T CB -0.560 68.391 68.868 0.138 0.000 0.905 104 T HN 0.269 nan 8.240 nan 0.000 0.502 105 F N 3.292 123.292 119.950 0.083 0.000 2.375 105 F HA 0.570 5.097 4.527 -0.000 0.000 0.333 105 F C 1.506 177.366 175.800 0.100 0.000 1.104 105 F CA -0.142 57.915 58.000 0.095 0.000 1.149 105 F CB 0.881 39.901 39.000 0.034 0.000 1.190 105 F HN 0.795 nan 8.300 nan 0.000 0.533 106 G N 0.482 109.445 108.800 0.272 0.000 2.683 106 G HA2 0.129 4.089 3.960 0.000 0.000 0.260 106 G HA3 0.129 4.089 3.960 0.000 0.000 0.260 106 G C 0.958 176.015 174.900 0.262 0.000 1.238 106 G CA -0.017 45.189 45.100 0.176 0.000 0.934 106 G HN 0.687 nan 8.290 nan 0.000 0.534 107 S N -0.862 114.909 115.700 0.118 0.000 2.382 107 S HA 0.198 4.669 4.470 0.000 0.000 0.228 107 S C 1.271 175.877 174.600 0.010 0.000 1.027 107 S CA 1.869 60.114 58.200 0.075 0.000 0.991 107 S CB -0.858 62.334 63.200 -0.014 0.000 0.823 107 S HN 2.317 nan 8.310 nan 0.000 0.469 108 G N -0.151 108.533 108.800 -0.193 0.000 2.784 108 G HA2 0.062 4.022 3.960 0.000 0.000 0.686 108 G HA3 0.062 4.022 3.960 0.000 0.000 0.686 108 G C -0.390 174.211 174.900 -0.498 0.000 1.156 108 G CA -0.247 44.408 45.100 -0.741 0.000 0.757 108 G HN 0.978 nan 8.290 nan 0.000 0.642 109 T N -0.342 113.958 114.554 -0.424 0.000 2.861 109 T HA 0.765 5.115 4.350 0.000 0.000 0.287 109 T C 0.039 174.583 174.700 -0.261 0.000 1.003 109 T CA -0.824 61.064 62.100 -0.353 0.000 0.977 109 T CB 1.472 70.223 68.868 -0.195 0.000 0.996 109 T HN 0.796 nan 8.240 nan 0.000 0.448 110 R N 2.661 122.928 120.500 -0.388 0.000 2.229 110 R HA 0.577 4.917 4.340 0.000 0.000 0.328 110 R C -1.026 175.239 176.300 -0.059 0.000 1.009 110 R CA -0.851 55.141 56.100 -0.180 0.000 0.864 110 R CB 1.219 31.423 30.300 -0.161 0.000 1.085 110 R HN 0.556 nan 8.270 nan 0.000 0.453 111 L N 2.538 123.844 121.223 0.138 0.000 2.349 111 L HA 0.375 4.715 4.340 0.000 0.000 0.278 111 L C -0.746 176.262 176.870 0.230 0.000 0.996 111 L CA -0.069 54.892 54.840 0.203 0.000 0.825 111 L CB 2.136 44.374 42.059 0.300 0.000 1.243 111 L HN 0.625 nan 8.230 nan 0.000 0.412 112 T N 2.382 117.076 114.554 0.232 0.000 2.792 112 T HA 0.585 4.935 4.350 0.000 0.000 0.280 112 T C -0.518 174.280 174.700 0.163 0.000 0.990 112 T CA -0.671 61.529 62.100 0.165 0.000 0.960 112 T CB 1.595 70.488 68.868 0.042 0.000 0.939 112 T HN 0.216 nan 8.240 nan 0.000 0.439 113 V N 4.150 124.162 119.914 0.163 0.000 2.311 113 V HA 0.454 4.574 4.120 0.000 0.000 0.275 113 V C 0.440 176.636 176.094 0.170 0.000 1.022 113 V CA -0.760 61.627 62.300 0.145 0.000 0.830 113 V CB 0.720 32.613 31.823 0.117 0.000 1.012 113 V HN 0.903 nan 8.190 nan 0.000 0.452 114 V N 1.785 121.810 119.914 0.186 0.000 2.713 114 V HA 0.631 4.751 4.120 0.000 0.000 0.307 114 V C 1.054 177.232 176.094 0.140 0.000 1.052 114 V CA -0.396 62.028 62.300 0.207 0.000 0.967 114 V CB 2.016 34.012 31.823 0.288 0.000 1.019 114 V HN 0.621 nan 8.190 nan 0.000 0.459 115 E N 1.667 121.937 120.200 0.116 0.000 2.005 115 E HA -0.129 4.221 4.350 0.000 0.000 0.198 115 E C 0.722 177.373 176.600 0.084 0.000 1.010 115 E CA 2.035 58.485 56.400 0.083 0.000 0.825 115 E CB -0.015 29.723 29.700 0.063 0.000 0.769 115 E HN 0.972 nan 8.360 nan 0.000 0.456 116 D N -1.141 119.314 120.400 0.091 0.000 2.362 116 D HA 0.084 4.724 4.640 0.000 0.000 0.247 116 D C 0.825 177.208 176.300 0.138 0.000 1.050 116 D CA -0.317 53.741 54.000 0.097 0.000 0.839 116 D CB 1.203 42.045 40.800 0.071 0.000 1.283 116 D HN 0.092 nan 8.370 nan 0.000 0.477 117 L N 3.298 124.619 121.223 0.163 0.000 2.551 117 L HA -0.110 4.230 4.340 0.000 0.000 0.230 117 L C 2.181 179.202 176.870 0.252 0.000 1.163 117 L CA 0.383 55.345 54.840 0.204 0.000 0.826 117 L CB -0.611 41.580 42.059 0.220 0.000 0.943 117 L HN 0.528 nan 8.230 nan 0.000 0.452 118 N N 0.918 119.752 118.700 0.223 0.000 2.258 118 N HA -0.223 4.517 4.740 0.000 0.000 0.187 118 N C 1.464 177.022 175.510 0.080 0.000 1.012 118 N CA 1.046 54.198 53.050 0.171 0.000 0.870 118 N CB 0.112 38.648 38.487 0.082 0.000 0.977 118 N HN 0.460 nan 8.380 nan 0.000 0.434 119 K N 0.281 120.748 120.400 0.112 0.000 2.487 119 K HA 0.080 4.400 4.320 0.000 0.000 0.192 119 K C -0.148 176.584 176.600 0.220 0.000 1.027 119 K CA 0.034 56.389 56.287 0.113 0.000 1.054 119 K CB 0.655 33.175 32.500 0.033 0.000 0.824 119 K HN 0.004 nan 8.250 nan 0.000 0.510 120 V N 2.157 122.147 119.914 0.126 0.000 2.432 120 V HA 0.218 4.338 4.120 0.000 0.000 0.271 120 V C -0.429 175.610 176.094 -0.093 0.000 1.046 120 V CA -0.267 62.173 62.300 0.232 0.000 0.945 120 V CB 0.083 32.021 31.823 0.192 0.000 0.992 120 V HN -0.017 nan 8.190 nan 0.000 0.471 121 F N 6.295 126.375 119.950 0.217 0.000 2.540 121 F HA 0.591 5.118 4.527 0.000 0.000 0.317 121 F C -2.134 173.475 175.800 -0.318 0.000 1.104 121 F CA -2.433 55.583 58.000 0.025 0.000 0.913 121 F CB 2.559 41.590 39.000 0.051 0.000 1.170 121 F HN 0.317 nan 8.300 nan 0.000 0.450 122 P HA 0.281 nan 4.420 nan 0.000 0.276 122 P C -2.793 174.347 177.300 -0.268 0.000 1.252 122 P CA -1.566 61.161 63.100 -0.621 0.000 0.802 122 P CB 0.710 32.278 31.700 -0.220 0.000 1.035 123 P HA 0.409 nan 4.420 nan 0.000 0.287 123 P C -0.918 176.387 177.300 0.008 0.000 1.296 123 P CA -0.522 62.570 63.100 -0.014 0.000 0.811 123 P CB 1.058 32.656 31.700 -0.171 0.000 1.211 124 E N -0.267 119.976 120.200 0.072 0.000 2.331 124 E HA 0.318 4.669 4.350 0.000 0.000 0.243 124 E C -1.003 175.623 176.600 0.044 0.000 0.925 124 E CA -0.675 55.751 56.400 0.043 0.000 0.760 124 E CB 1.280 31.010 29.700 0.050 0.000 1.254 124 E HN 0.094 nan 8.360 nan 0.000 0.419 125 V N 2.078 121.992 119.914 0.001 0.000 2.530 125 V HA 0.611 4.731 4.120 0.000 0.000 0.282 125 V C 0.219 176.297 176.094 -0.026 0.000 1.048 125 V CA -0.319 61.972 62.300 -0.015 0.000 0.997 125 V CB 1.039 32.822 31.823 -0.067 0.000 0.987 125 V HN 0.675 nan 8.190 nan 0.000 0.477 126 A N 4.583 127.399 122.820 -0.007 0.000 2.486 126 A HA 0.840 5.160 4.320 0.000 0.000 0.300 126 A C -0.995 176.515 177.584 -0.123 0.000 1.048 126 A CA -0.513 51.462 52.037 -0.103 0.000 0.696 126 A CB 1.918 20.843 19.000 -0.126 0.000 1.278 126 A HN 0.570 nan 8.150 nan 0.000 0.405 127 V N 1.125 120.875 119.914 -0.272 0.000 2.850 127 V HA 0.708 4.828 4.120 0.000 0.000 0.315 127 V C -1.133 174.737 176.094 -0.373 0.000 1.064 127 V CA -0.307 61.911 62.300 -0.136 0.000 0.979 127 V CB 1.588 33.382 31.823 -0.047 0.000 1.039 127 V HN 0.727 nan 8.190 nan 0.000 0.452 128 F N 0.897 120.867 119.950 0.033 0.000 2.562 128 F HA 0.448 4.975 4.527 0.000 0.000 0.319 128 F C 0.177 175.921 175.800 -0.094 0.000 1.154 128 F CA -0.725 57.273 58.000 -0.004 0.000 0.931 128 F CB 1.604 40.602 39.000 -0.004 0.000 1.198 128 F HN 0.397 nan 8.300 nan 0.000 0.444 129 E N 4.459 124.678 120.200 0.033 0.000 2.414 129 E HA 0.154 4.504 4.350 0.000 0.000 0.263 129 E C -2.225 174.208 176.600 -0.278 0.000 1.000 129 E CA -1.216 55.063 56.400 -0.202 0.000 0.914 129 E CB 0.294 30.033 29.700 0.064 0.000 0.948 129 E HN 0.170 nan 8.360 nan 0.000 0.444 130 P HA -0.099 nan 4.420 nan 0.000 0.264 130 P C -0.705 176.491 177.300 -0.175 0.000 1.179 130 P CA 0.166 62.990 63.100 -0.460 0.000 0.763 130 P CB 0.570 31.802 31.700 -0.782 0.000 0.806 131 S N 2.732 118.375 115.700 -0.095 0.000 2.509 131 S HA -0.035 4.436 4.470 0.000 0.000 0.287 131 S C 1.148 175.763 174.600 0.026 0.000 1.248 131 S CA -0.328 57.859 58.200 -0.021 0.000 1.089 131 S CB -0.295 62.887 63.200 -0.030 0.000 0.900 131 S HN 0.268 nan 8.310 nan 0.000 0.496 132 E N 3.865 124.107 120.200 0.069 0.000 2.533 132 E HA -0.078 4.273 4.350 0.000 0.000 0.203 132 E C 1.312 177.962 176.600 0.083 0.000 1.101 132 E CA 0.784 57.248 56.400 0.107 0.000 0.894 132 E CB -0.309 29.462 29.700 0.119 0.000 0.843 132 E HN 0.712 nan 8.360 nan 0.000 0.552 133 A N 0.282 123.136 122.820 0.056 0.000 2.390 133 A HA 0.051 4.371 4.320 0.000 0.000 0.225 133 A C 1.892 179.510 177.584 0.057 0.000 1.232 133 A CA -0.053 52.015 52.037 0.052 0.000 0.964 133 A CB 0.294 19.307 19.000 0.022 0.000 1.064 133 A HN 0.131 nan 8.150 nan 0.000 0.525 134 E N 0.260 120.483 120.200 0.039 0.000 2.107 134 E HA -0.128 4.222 4.350 0.000 0.000 0.191 134 E C 1.432 178.088 176.600 0.092 0.000 0.982 134 E CA 1.155 57.583 56.400 0.046 0.000 0.809 134 E CB -0.114 29.584 29.700 -0.004 0.000 0.756 134 E HN 0.540 nan 8.360 nan 0.000 0.459 135 I N 0.672 121.296 120.570 0.089 0.000 2.286 135 I HA -0.194 3.976 4.170 0.000 0.000 0.248 135 I C 2.379 178.560 176.117 0.107 0.000 1.115 135 I CA 0.939 62.304 61.300 0.108 0.000 1.392 135 I CB -0.193 37.893 38.000 0.143 0.000 1.065 135 I HN -0.016 nan 8.210 nan 0.000 0.418 136 S N -1.649 114.118 115.700 0.111 0.000 2.701 136 S HA -0.088 4.382 4.470 0.000 0.000 0.220 136 S C 1.538 176.217 174.600 0.131 0.000 0.954 136 S CA 0.580 58.842 58.200 0.103 0.000 0.936 136 S CB -0.477 62.779 63.200 0.094 0.000 0.777 136 S HN 0.573 nan 8.310 nan 0.000 0.518 137 H N -0.448 118.638 119.070 0.026 0.000 2.381 137 H HA 0.232 4.788 4.556 0.000 0.000 0.252 137 H C 1.562 176.899 175.328 0.015 0.000 0.920 137 H CA 1.334 57.392 56.048 0.017 0.000 1.100 137 H CB 0.631 30.400 29.762 0.011 0.000 1.435 137 H HN 0.420 nan 8.280 nan 0.000 0.454 138 T N -2.311 112.287 114.554 0.073 0.000 3.130 138 T HA 0.158 4.508 4.350 0.000 0.000 0.288 138 T C 0.012 174.730 174.700 0.030 0.000 0.936 138 T CA -0.126 61.983 62.100 0.016 0.000 0.897 138 T CB 0.688 69.595 68.868 0.065 0.000 1.178 138 T HN 0.204 nan 8.240 nan 0.000 0.543 139 Q N 0.489 120.321 119.800 0.053 0.000 2.493 139 Q HA -0.114 4.226 4.340 0.000 0.000 0.278 139 Q C -0.835 175.204 176.000 0.064 0.000 1.198 139 Q CA 0.878 56.718 55.803 0.061 0.000 0.880 139 Q CB -1.693 27.072 28.738 0.045 0.000 1.260 139 Q HN 0.681 nan 8.270 nan 0.000 0.470 140 K N -0.453 119.983 120.400 0.059 0.000 2.422 140 K HA 0.800 5.120 4.320 0.000 0.000 0.251 140 K C -0.666 175.948 176.600 0.024 0.000 0.933 140 K CA -0.104 56.207 56.287 0.040 0.000 0.798 140 K CB 2.087 34.595 32.500 0.013 0.000 1.238 140 K HN 0.174 nan 8.250 nan 0.000 0.428 141 A N 1.418 124.243 122.820 0.009 0.000 2.324 141 A HA 0.688 5.008 4.320 0.000 0.000 0.330 141 A C -0.779 176.696 177.584 -0.182 0.000 1.165 141 A CA -0.491 51.496 52.037 -0.083 0.000 0.813 141 A CB 1.158 20.146 19.000 -0.019 0.000 1.197 141 A HN 0.546 nan 8.150 nan 0.000 0.484 142 T N 2.683 117.077 114.554 -0.267 0.000 2.890 142 T HA 0.506 4.856 4.350 0.000 0.000 0.295 142 T C -0.831 173.680 174.700 -0.314 0.000 0.993 142 T CA -0.156 61.789 62.100 -0.258 0.000 0.979 142 T CB 0.548 69.316 68.868 -0.166 0.000 0.967 142 T HN 0.408 nan 8.240 nan 0.000 0.441 143 L N 3.112 124.136 121.223 -0.331 0.000 2.307 143 L HA 0.681 5.021 4.340 0.000 0.000 0.282 143 L C -0.192 176.721 176.870 0.071 0.000 1.051 143 L CA -0.718 54.012 54.840 -0.184 0.000 0.804 143 L CB 1.458 43.403 42.059 -0.190 0.000 1.197 143 L HN 0.345 nan 8.230 nan 0.000 0.431 144 V N 2.164 122.211 119.914 0.222 0.000 2.409 144 V HA 0.324 4.444 4.120 0.000 0.000 0.291 144 V C -0.500 175.858 176.094 0.441 0.000 1.020 144 V CA -0.618 61.857 62.300 0.292 0.000 0.848 144 V CB 1.739 33.627 31.823 0.109 0.000 0.990 144 V HN 0.922 nan 8.190 nan 0.000 0.430 145 c N 7.158 126.018 118.600 0.434 0.000 2.341 145 c HA 0.835 5.405 4.570 0.000 0.000 0.338 145 c C -0.499 173.716 174.090 0.209 0.000 1.257 145 c CA -0.519 55.935 56.329 0.208 0.000 1.883 145 c CB 0.378 42.830 42.510 -0.097 0.000 2.334 145 c HN 0.827 nan 8.230 nan 0.000 0.524 146 L N 6.222 127.577 121.223 0.220 0.000 2.446 146 L HA 0.725 5.065 4.340 0.000 0.000 0.268 146 L C -0.146 176.829 176.870 0.174 0.000 0.975 146 L CA 0.051 55.019 54.840 0.213 0.000 0.848 146 L CB 1.318 43.547 42.059 0.282 0.000 1.225 146 L HN 0.890 nan 8.230 nan 0.000 0.410 147 A N 3.064 125.987 122.820 0.173 0.000 2.292 147 A HA 0.877 5.197 4.320 0.000 0.000 0.319 147 A C -0.114 177.704 177.584 0.390 0.000 1.206 147 A CA 0.192 52.353 52.037 0.207 0.000 0.835 147 A CB 0.794 19.849 19.000 0.092 0.000 1.164 147 A HN 0.763 nan 8.150 nan 0.000 0.505 148 T N -1.764 112.994 114.554 0.339 0.000 2.865 148 T HA 0.657 5.007 4.350 0.000 0.000 0.294 148 T C 0.519 175.319 174.700 0.166 0.000 1.119 148 T CA 0.003 62.229 62.100 0.210 0.000 1.007 148 T CB 1.137 70.056 68.868 0.084 0.000 1.225 148 T HN 2.396 nan 8.240 nan 0.000 0.515 149 G N 1.306 110.051 108.800 -0.093 0.000 2.314 149 G HA2 -0.072 3.888 3.960 0.000 0.000 0.292 149 G HA3 -0.072 3.888 3.960 0.000 0.000 0.292 149 G C -0.293 174.609 174.900 0.004 0.000 1.059 149 G CA 0.418 45.446 45.100 -0.120 0.000 0.982 149 G HN 1.355 nan 8.290 nan 0.000 0.505 150 F N -2.106 117.876 119.950 0.053 0.000 2.579 150 F HA 0.922 5.449 4.527 0.000 0.000 0.324 150 F C -0.495 175.503 175.800 0.330 0.000 1.058 150 F CA -3.020 55.015 58.000 0.058 0.000 0.944 150 F CB 1.637 40.562 39.000 -0.126 0.000 1.245 150 F HN 0.141 nan 8.300 nan 0.000 0.477 151 F N 2.286 122.455 119.950 0.365 0.000 2.639 151 F HA 0.590 5.117 4.527 0.000 0.000 0.320 151 F C -2.946 173.110 175.800 0.426 0.000 1.128 151 F CA -1.974 56.263 58.000 0.394 0.000 1.037 151 F CB 2.172 41.377 39.000 0.342 0.000 1.288 151 F HN 0.333 nan 8.300 nan 0.000 0.463 152 P HA 0.189 nan 4.420 nan 0.000 0.282 152 P C -0.834 176.246 177.300 -0.367 0.000 1.287 152 P CA -0.163 62.425 63.100 -0.853 0.000 0.792 152 P CB 0.609 31.669 31.700 -1.067 0.000 1.163 153 D N -1.118 118.940 120.400 -0.569 0.000 2.848 153 D HA -0.058 4.582 4.640 0.000 0.000 0.232 153 D C -0.593 175.734 176.300 0.045 0.000 1.107 153 D CA 0.194 54.005 54.000 -0.316 0.000 1.020 153 D CB -1.623 38.635 40.800 -0.905 0.000 1.148 153 D HN 0.477 nan 8.370 nan 0.000 0.453 154 H N -0.387 118.715 119.070 0.053 0.000 2.691 154 H HA 0.462 5.018 4.556 0.000 0.000 0.281 154 H C -0.132 175.065 175.328 -0.219 0.000 1.121 154 H CA -1.161 54.763 56.048 -0.208 0.000 1.254 154 H CB 1.153 30.747 29.762 -0.281 0.000 1.390 154 H HN 0.141 nan 8.280 nan 0.000 0.491 155 V N 0.100 119.938 119.914 -0.127 0.000 3.216 155 V HA 0.534 4.654 4.120 0.000 0.000 0.302 155 V C -0.778 175.295 176.094 -0.036 0.000 1.286 155 V CA -1.115 61.117 62.300 -0.112 0.000 1.048 155 V CB 2.807 34.468 31.823 -0.270 0.000 1.081 155 V HN 0.592 nan 8.190 nan 0.000 0.442 156 E N 1.290 121.484 120.200 -0.010 0.000 2.260 156 E HA 0.621 4.971 4.350 0.000 0.000 0.266 156 E C -1.562 175.051 176.600 0.022 0.000 0.887 156 E CA -0.490 55.944 56.400 0.058 0.000 0.777 156 E CB 2.667 32.448 29.700 0.135 0.000 1.205 156 E HN 0.790 nan 8.360 nan 0.000 0.414 157 L N 3.293 124.540 121.223 0.040 0.000 2.276 157 L HA 0.494 4.834 4.340 0.000 0.000 0.286 157 L C -0.662 176.244 176.870 0.058 0.000 1.024 157 L CA -0.094 54.761 54.840 0.025 0.000 0.826 157 L CB 0.732 42.810 42.059 0.033 0.000 1.211 157 L HN 0.616 nan 8.230 nan 0.000 0.422 158 S N 2.485 118.210 115.700 0.043 0.000 2.726 158 S HA 0.693 5.163 4.470 0.000 0.000 0.308 158 S C -1.088 173.513 174.600 0.001 0.000 1.115 158 S CA -0.764 57.454 58.200 0.030 0.000 0.965 158 S CB 1.309 64.516 63.200 0.011 0.000 1.145 158 S HN 0.570 nan 8.310 nan 0.000 0.532 159 W N -0.907 120.237 121.300 -0.260 0.000 2.929 159 W HA 0.723 5.383 4.660 0.000 0.000 0.345 159 W C -1.812 174.434 176.519 -0.455 0.000 1.151 159 W CA -0.302 56.958 57.345 -0.143 0.000 1.111 159 W CB 1.579 30.973 29.460 -0.110 0.000 1.449 159 W HN 0.741 nan 8.180 nan 0.000 0.572 160 W N 1.381 122.820 121.300 0.232 0.000 3.097 160 W HA 0.494 5.154 4.660 0.000 0.000 0.325 160 W C -1.520 175.043 176.519 0.074 0.000 1.056 160 W CA -0.706 56.682 57.345 0.072 0.000 1.254 160 W CB 0.659 30.077 29.460 -0.069 0.000 1.202 160 W HN -0.153 nan 8.180 nan 0.000 0.400 161 V N 5.071 125.134 119.914 0.248 0.000 2.383 161 V HA 0.165 4.285 4.120 0.000 0.000 0.275 161 V C 0.641 176.786 176.094 0.085 0.000 1.036 161 V CA -0.259 62.141 62.300 0.167 0.000 0.889 161 V CB 1.179 33.137 31.823 0.225 0.000 0.985 161 V HN 0.779 nan 8.190 nan 0.000 0.459 162 N N 4.114 122.795 118.700 -0.032 0.000 2.909 162 N HA -0.258 4.482 4.740 0.000 0.000 0.230 162 N C 1.111 176.627 175.510 0.010 0.000 0.869 162 N CA 2.206 55.248 53.050 -0.014 0.000 1.071 162 N CB -0.950 37.560 38.487 0.038 0.000 1.040 162 N HN 1.319 nan 8.380 nan 0.000 0.620 163 G N -1.746 107.101 108.800 0.077 0.000 2.559 163 G HA2 -0.100 3.860 3.960 0.000 0.000 0.202 163 G HA3 -0.100 3.860 3.960 0.000 0.000 0.202 163 G C -0.285 174.846 174.900 0.385 0.000 0.992 163 G CA 0.024 45.210 45.100 0.143 0.000 0.764 163 G HN 0.289 nan 8.290 nan 0.000 0.525 164 K N 1.167 121.763 120.400 0.328 0.000 2.182 164 K HA 0.565 4.885 4.320 0.000 0.000 0.262 164 K C -0.140 176.433 176.600 -0.044 0.000 0.957 164 K CA -0.657 55.773 56.287 0.237 0.000 0.842 164 K CB 1.714 34.284 32.500 0.117 0.000 1.099 164 K HN 0.226 nan 8.250 nan 0.000 0.438 165 E N 2.792 122.670 120.200 -0.538 0.000 2.029 165 E HA 0.116 4.466 4.350 0.000 0.000 0.276 165 E C -0.531 175.752 176.600 -0.530 0.000 1.163 165 E CA -0.549 55.172 56.400 -1.132 0.000 0.909 165 E CB 0.295 29.155 29.700 -1.401 0.000 1.046 165 E HN 0.390 nan 8.360 nan 0.000 0.406 166 V N 2.701 122.365 119.914 -0.418 0.000 2.567 166 V HA 0.310 4.430 4.120 0.000 0.000 0.289 166 V C -0.138 175.739 176.094 -0.362 0.000 1.049 166 V CA -0.266 61.904 62.300 -0.216 0.000 0.969 166 V CB 1.455 33.218 31.823 -0.099 0.000 0.995 166 V HN 0.745 nan 8.190 nan 0.000 0.471 167 H N 0.747 119.745 119.070 -0.121 0.000 3.058 167 H HA 0.341 4.897 4.556 0.000 0.000 0.258 167 H C 0.952 176.216 175.328 -0.107 0.000 1.015 167 H CA 0.348 56.335 56.048 -0.101 0.000 1.210 167 H CB 0.406 30.121 29.762 -0.078 0.000 1.481 167 H HN 0.673 nan 8.280 nan 0.000 0.492 168 S N 0.905 116.608 115.700 0.005 0.000 2.443 168 S HA 0.363 4.833 4.470 0.000 0.000 0.284 168 S C 1.312 175.843 174.600 -0.114 0.000 1.206 168 S CA 0.603 58.772 58.200 -0.051 0.000 1.074 168 S CB 0.268 63.431 63.200 -0.062 0.000 0.963 168 S HN 0.809 nan 8.310 nan 0.000 0.501 169 G N 2.206 110.939 108.800 -0.111 0.000 2.199 169 G HA2 -0.251 3.709 3.960 0.000 0.000 0.254 169 G HA3 -0.251 3.709 3.960 0.000 0.000 0.254 169 G C 0.137 174.919 174.900 -0.198 0.000 0.982 169 G CA -0.065 44.946 45.100 -0.149 0.000 0.632 169 G HN 0.693 nan 8.290 nan 0.000 0.529 170 V N 1.583 121.375 119.914 -0.203 0.000 2.583 170 V HA 0.611 4.731 4.120 0.000 0.000 0.287 170 V C 0.763 176.788 176.094 -0.116 0.000 1.051 170 V CA 0.503 62.658 62.300 -0.243 0.000 1.010 170 V CB 1.637 33.317 31.823 -0.239 0.000 0.988 170 V HN 1.199 nan 8.190 nan 0.000 0.478 171 S N 2.003 117.650 115.700 -0.089 0.000 2.524 171 S HA 0.393 4.863 4.470 0.000 0.000 0.227 171 S C -0.228 174.393 174.600 0.034 0.000 1.304 171 S CA -0.659 57.529 58.200 -0.020 0.000 1.185 171 S CB 0.844 64.026 63.200 -0.029 0.000 1.104 171 S HN 0.671 nan 8.310 nan 0.000 0.475 172 T N 2.390 116.987 114.554 0.071 0.000 2.726 172 T HA 0.282 4.632 4.350 0.000 0.000 0.294 172 T C -0.084 174.668 174.700 0.088 0.000 1.013 172 T CA -0.372 61.794 62.100 0.111 0.000 0.996 172 T CB 0.199 69.144 68.868 0.128 0.000 1.016 172 T HN 0.579 nan 8.240 nan 0.000 0.529 173 D N 1.335 121.796 120.400 0.102 0.000 2.304 173 D HA 0.232 4.872 4.640 0.000 0.000 0.247 173 D C -1.243 175.114 176.300 0.094 0.000 1.089 173 D CA -1.733 52.323 54.000 0.093 0.000 0.910 173 D CB 1.254 42.119 40.800 0.108 0.000 1.199 173 D HN 0.218 nan 8.370 nan 0.000 0.426 174 P HA -0.052 nan 4.420 nan 0.000 0.217 174 P C -0.200 177.159 177.300 0.098 0.000 1.151 174 P CA 1.001 64.150 63.100 0.082 0.000 0.828 174 P CB 0.312 32.050 31.700 0.065 0.000 0.788 175 Q N -1.773 118.091 119.800 0.107 0.000 2.340 175 Q HA 0.519 4.859 4.340 0.000 0.000 0.276 175 Q C -3.232 172.856 176.000 0.147 0.000 1.048 175 Q CA -2.450 53.424 55.803 0.119 0.000 0.832 175 Q CB 1.329 30.128 28.738 0.103 0.000 1.373 175 Q HN -0.204 nan 8.270 nan 0.000 0.409 176 P HA 0.112 nan 4.420 nan 0.000 0.267 176 P C -0.965 176.521 177.300 0.310 0.000 1.200 176 P CA 0.098 63.350 63.100 0.254 0.000 0.772 176 P CB 0.494 32.333 31.700 0.232 0.000 0.855 177 L N 2.461 123.888 121.223 0.340 0.000 2.346 177 L HA 0.383 4.723 4.340 0.000 0.000 0.276 177 L C 0.639 177.594 176.870 0.141 0.000 1.006 177 L CA -1.100 53.897 54.840 0.262 0.000 0.817 177 L CB 1.613 43.747 42.059 0.126 0.000 1.272 177 L HN 0.254 nan 8.230 nan 0.000 0.421 178 K N 2.104 122.473 120.400 -0.051 0.000 2.489 178 K HA -0.014 4.306 4.320 0.000 0.000 0.278 178 K C 0.703 177.174 176.600 -0.216 0.000 1.000 178 K CA 0.018 56.078 56.287 -0.379 0.000 1.012 178 K CB 1.030 33.347 32.500 -0.305 0.000 0.903 178 K HN 0.599 nan 8.250 nan 0.000 0.485 179 E N 1.900 121.944 120.200 -0.259 0.000 2.085 179 E HA -0.226 4.124 4.350 0.000 0.000 0.194 179 E C -0.286 176.240 176.600 -0.124 0.000 0.994 179 E CA 1.365 57.663 56.400 -0.169 0.000 0.801 179 E CB 0.134 29.724 29.700 -0.184 0.000 0.743 179 E HN 0.431 nan 8.360 nan 0.000 0.453 180 Q N -1.022 118.697 119.800 -0.135 0.000 2.309 180 Q HA 0.210 4.550 4.340 0.000 0.000 0.254 180 Q C -2.491 173.451 176.000 -0.097 0.000 0.938 180 Q CA -1.479 54.267 55.803 -0.096 0.000 0.789 180 Q CB 1.729 30.417 28.738 -0.083 0.000 1.313 180 Q HN -0.159 nan 8.270 nan 0.000 0.438 181 P HA 0.011 nan 4.420 nan 0.000 0.296 181 P C -0.867 176.408 177.300 -0.041 0.000 1.447 181 P CA 0.730 63.799 63.100 -0.052 0.000 0.750 181 P CB -0.013 31.673 31.700 -0.024 0.000 1.451 182 A N 0.504 123.292 122.820 -0.053 0.000 2.679 182 A HA 0.639 4.959 4.320 0.000 0.000 0.288 182 A C -1.019 176.530 177.584 -0.058 0.000 1.160 182 A CA -0.415 51.595 52.037 -0.044 0.000 0.763 182 A CB 0.368 19.348 19.000 -0.033 0.000 1.270 182 A HN 0.199 nan 8.150 nan 0.000 0.417 183 L N 2.938 124.124 121.223 -0.062 0.000 3.096 183 L HA 0.313 4.653 4.340 0.000 0.000 0.242 183 L C -0.009 176.835 176.870 -0.042 0.000 0.957 183 L CA 0.122 54.935 54.840 -0.045 0.000 1.141 183 L CB 0.843 42.888 42.059 -0.022 0.000 1.584 183 L HN 0.773 nan 8.230 nan 0.000 0.570 184 N N 1.260 119.928 118.700 -0.053 0.000 2.994 184 N HA -0.178 4.562 4.740 0.000 0.000 0.221 184 N C 0.396 175.835 175.510 -0.120 0.000 0.900 184 N CA 1.713 54.740 53.050 -0.038 0.000 1.008 184 N CB -0.569 37.925 38.487 0.011 0.000 1.053 184 N HN 0.774 nan 8.380 nan 0.000 0.580 185 D N -0.380 119.941 120.400 -0.132 0.000 2.379 185 D HA 0.142 4.782 4.640 0.000 0.000 0.208 185 D C 0.333 176.505 176.300 -0.214 0.000 1.065 185 D CA 0.429 54.325 54.000 -0.175 0.000 0.848 185 D CB 0.257 40.981 40.800 -0.126 0.000 0.949 185 D HN 0.326 nan 8.370 nan 0.000 0.509 186 S N 0.361 115.942 115.700 -0.200 0.000 2.549 186 S HA 0.204 4.674 4.470 0.000 0.000 0.283 186 S C 0.620 175.046 174.600 -0.291 0.000 1.320 186 S CA -0.413 57.642 58.200 -0.243 0.000 1.058 186 S CB 0.768 63.818 63.200 -0.250 0.000 0.882 186 S HN -0.087 nan 8.310 nan 0.000 0.498 187 R N 1.893 122.214 120.500 -0.299 0.000 2.527 187 R HA 0.569 4.910 4.340 0.000 0.000 0.243 187 R C -1.062 174.953 176.300 -0.475 0.000 1.206 187 R CA -0.199 55.744 56.100 -0.261 0.000 1.134 187 R CB 0.282 30.427 30.300 -0.258 0.000 1.347 187 R HN 0.718 nan 8.270 nan 0.000 0.580 188 Y N -1.598 118.367 120.300 -0.558 0.000 2.567 188 Y HA 0.493 5.044 4.550 0.000 0.000 0.333 188 Y C -0.291 174.946 175.900 -1.106 0.000 1.106 188 Y CA -0.430 57.204 58.100 -0.777 0.000 1.157 188 Y CB 1.787 39.818 38.460 -0.715 0.000 1.277 188 Y HN 0.318 nan 8.280 nan 0.000 0.490 189 C N 2.111 121.255 119.300 -0.259 0.000 2.712 189 C HA 0.796 5.256 4.460 0.000 0.000 0.308 189 C C -1.376 173.807 174.990 0.323 0.000 1.201 189 C CA -0.881 58.158 59.018 0.036 0.000 1.554 189 C CB 1.476 29.227 27.740 0.018 0.000 2.117 189 C HN 0.643 nan 8.230 nan 0.000 0.480 190 L N 3.104 124.548 121.223 0.368 0.000 2.565 190 L HA 0.710 5.050 4.340 0.000 0.000 0.261 190 L C -0.280 176.709 176.870 0.199 0.000 0.932 190 L CA 0.343 55.361 54.840 0.296 0.000 0.878 190 L CB 1.956 44.214 42.059 0.332 0.000 1.333 190 L HN 0.889 nan 8.230 nan 0.000 0.409 191 S N 2.286 118.079 115.700 0.156 0.000 2.632 191 S HA 0.968 5.439 4.470 0.000 0.000 0.289 191 S C -0.913 173.784 174.600 0.161 0.000 1.115 191 S CA -0.494 57.791 58.200 0.141 0.000 0.889 191 S CB 2.000 65.258 63.200 0.097 0.000 1.116 191 S HN 0.878 nan 8.310 nan 0.000 0.486 192 S N -0.014 115.814 115.700 0.212 0.000 2.543 192 S HA 0.608 5.078 4.470 0.000 0.000 0.271 192 S C -1.772 172.978 174.600 0.251 0.000 1.148 192 S CA -0.816 57.543 58.200 0.265 0.000 0.914 192 S CB 0.969 64.460 63.200 0.485 0.000 1.096 192 S HN 0.784 nan 8.310 nan 0.000 0.471 193 R N 2.247 122.793 120.500 0.077 0.000 2.265 193 R HA 0.622 4.962 4.340 0.000 0.000 0.319 193 R C -0.870 175.271 176.300 -0.264 0.000 1.006 193 R CA -0.621 55.452 56.100 -0.044 0.000 0.880 193 R CB 0.916 31.176 30.300 -0.066 0.000 1.077 193 R HN 0.400 nan 8.270 nan 0.000 0.454 194 L N 2.916 123.844 121.223 -0.492 0.000 2.277 194 L HA 0.414 4.754 4.340 0.000 0.000 0.284 194 L C -0.578 176.022 176.870 -0.450 0.000 1.028 194 L CA -0.404 53.991 54.840 -0.742 0.000 0.835 194 L CB 0.812 41.980 42.059 -1.484 0.000 1.215 194 L HN 0.594 nan 8.230 nan 0.000 0.425 195 R N 5.368 125.682 120.500 -0.311 0.000 2.215 195 R HA 0.697 5.037 4.340 0.000 0.000 0.336 195 R C -1.117 175.079 176.300 -0.173 0.000 0.996 195 R CA -0.484 55.489 56.100 -0.211 0.000 0.847 195 R CB 0.824 31.036 30.300 -0.146 0.000 1.127 195 R HN 0.603 nan 8.270 nan 0.000 0.465 196 V N 0.887 120.723 119.914 -0.130 0.000 3.158 196 V HA 0.542 4.662 4.120 0.000 0.000 0.315 196 V C 0.160 176.274 176.094 0.033 0.000 1.148 196 V CA -1.095 61.171 62.300 -0.057 0.000 1.042 196 V CB 1.536 33.367 31.823 0.015 0.000 1.101 196 V HN 0.768 nan 8.190 nan 0.000 0.448 197 S N 0.746 116.489 115.700 0.072 0.000 2.561 197 S HA 0.226 4.696 4.470 0.000 0.000 0.294 197 S C 1.506 176.239 174.600 0.222 0.000 1.294 197 S CA 0.310 58.593 58.200 0.138 0.000 1.055 197 S CB 0.572 63.877 63.200 0.175 0.000 0.819 197 S HN 1.886 nan 8.310 nan 0.000 0.503 198 A N 3.967 126.892 122.820 0.175 0.000 1.940 198 A HA -0.064 4.256 4.320 0.000 0.000 0.219 198 A C 2.397 180.144 177.584 0.273 0.000 1.176 198 A CA 2.303 54.469 52.037 0.216 0.000 0.631 198 A CB -1.524 17.568 19.000 0.154 0.000 0.814 198 A HN 1.041 nan 8.150 nan 0.000 0.446 199 T N -2.825 111.864 114.554 0.226 0.000 3.088 199 T HA -0.001 4.349 4.350 0.000 0.000 0.259 199 T C 1.385 176.225 174.700 0.234 0.000 1.122 199 T CA 1.079 63.295 62.100 0.193 0.000 1.095 199 T CB -0.431 68.521 68.868 0.141 0.000 0.930 199 T HN 0.361 nan 8.240 nan 0.000 0.508 200 F N 0.153 120.212 119.950 0.182 0.000 2.335 200 F HA 0.207 4.734 4.527 0.000 0.000 0.296 200 F C 1.897 177.910 175.800 0.354 0.000 1.091 200 F CA 0.733 58.864 58.000 0.218 0.000 1.399 200 F CB -0.108 39.016 39.000 0.207 0.000 1.067 200 F HN 0.404 nan 8.300 nan 0.000 0.520 201 W N 0.830 122.343 121.300 0.355 0.000 2.658 201 W HA -0.063 4.597 4.660 0.000 0.000 0.263 201 W C 1.507 178.155 176.519 0.215 0.000 1.274 201 W CA 0.614 58.170 57.345 0.353 0.000 1.343 201 W CB -0.398 29.170 29.460 0.179 0.000 1.106 201 W HN 0.084 nan 8.180 nan 0.000 0.615 202 Q N 1.667 121.465 119.800 -0.004 0.000 2.226 202 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 202 Q C 0.975 176.859 176.000 -0.194 0.000 0.975 202 Q CA 0.929 56.642 55.803 -0.150 0.000 0.866 202 Q CB -0.712 28.041 28.738 0.024 0.000 0.915 202 Q HN 0.029 nan 8.270 nan 0.000 0.440 203 N N 0.806 119.415 118.700 -0.153 0.000 2.400 203 N HA 0.009 4.749 4.740 0.000 0.000 0.267 203 N C -2.236 173.156 175.510 -0.197 0.000 1.208 203 N CA -1.334 51.608 53.050 -0.179 0.000 0.951 203 N CB 1.080 39.417 38.487 -0.251 0.000 1.227 203 N HN 0.021 nan 8.380 nan 0.000 0.488 204 P HA 0.024 nan 4.420 nan 0.000 0.239 204 P C 0.883 178.154 177.300 -0.048 0.000 1.184 204 P CA 0.422 63.440 63.100 -0.138 0.000 0.760 204 P CB 0.337 31.956 31.700 -0.134 0.000 0.884 205 R N 0.035 120.497 120.500 -0.065 0.000 2.299 205 R HA 0.109 4.449 4.340 0.000 0.000 0.197 205 R C 0.124 176.460 176.300 0.060 0.000 0.971 205 R CA 0.212 56.311 56.100 -0.002 0.000 1.030 205 R CB -1.103 29.170 30.300 -0.045 0.000 0.932 205 R HN 0.232 nan 8.270 nan 0.000 0.477 206 N N -0.548 118.115 118.700 -0.062 0.000 2.518 206 N HA 0.051 4.791 4.740 0.000 0.000 0.283 206 N C -1.011 174.311 175.510 -0.313 0.000 1.119 206 N CA -0.256 52.638 53.050 -0.260 0.000 0.983 206 N CB 0.855 38.998 38.487 -0.574 0.000 1.139 206 N HN 0.203 nan 8.380 nan 0.000 0.465 207 H N 2.911 121.617 119.070 -0.607 0.000 2.697 207 H HA 0.237 4.793 4.556 0.000 0.000 0.270 207 H C -0.891 174.110 175.328 -0.546 0.000 1.188 207 H CA -0.919 54.602 56.048 -0.879 0.000 1.322 207 H CB 0.149 29.337 29.762 -0.957 0.000 1.405 207 H HN 0.393 nan 8.280 nan 0.000 0.502 208 F N 3.145 123.179 119.950 0.139 0.000 2.429 208 F HA 0.337 4.864 4.527 0.000 0.000 0.348 208 F C 0.644 176.528 175.800 0.140 0.000 1.109 208 F CA -0.418 57.729 58.000 0.245 0.000 1.232 208 F CB 0.857 40.106 39.000 0.416 0.000 1.157 208 F HN 0.453 nan 8.300 nan 0.000 0.564 209 R N 2.258 122.940 120.500 0.304 0.000 2.658 209 R HA 0.442 4.782 4.340 0.000 0.000 0.287 209 R C -1.603 174.643 176.300 -0.090 0.000 1.209 209 R CA -0.567 55.552 56.100 0.031 0.000 1.046 209 R CB 0.729 30.960 30.300 -0.116 0.000 1.247 209 R HN 0.985 nan 8.270 nan 0.000 0.405 210 c N 3.055 121.322 118.600 -0.556 0.000 2.388 210 c HA 0.673 5.243 4.570 0.000 0.000 0.362 210 c C -0.095 173.819 174.090 -0.294 0.000 1.266 210 c CA -0.512 55.358 56.329 -0.765 0.000 2.028 210 c CB 0.674 42.353 42.510 -1.384 0.000 2.440 210 c HN 0.897 nan 8.230 nan 0.000 0.547 211 Q N 2.022 121.753 119.800 -0.115 0.000 2.413 211 Q HA 0.825 5.166 4.340 0.000 0.000 0.276 211 Q C -1.750 174.213 176.000 -0.061 0.000 1.099 211 Q CA -0.845 54.920 55.803 -0.064 0.000 0.814 211 Q CB 2.117 30.850 28.738 -0.007 0.000 1.379 211 Q HN 0.618 nan 8.270 nan 0.000 0.436 212 V N 2.020 121.881 119.914 -0.089 0.000 2.419 212 V HA 0.189 4.310 4.120 0.000 0.000 0.287 212 V C -0.805 175.217 176.094 -0.120 0.000 1.017 212 V CA -0.669 61.567 62.300 -0.106 0.000 0.844 212 V CB 1.297 33.028 31.823 -0.153 0.000 1.011 212 V HN 0.865 nan 8.190 nan 0.000 0.429 213 Q N 4.132 123.852 119.800 -0.133 0.000 2.293 213 Q HA 0.358 4.698 4.340 0.000 0.000 0.263 213 Q C -1.102 174.707 176.000 -0.318 0.000 1.002 213 Q CA 0.118 55.772 55.803 -0.249 0.000 0.910 213 Q CB 0.810 29.359 28.738 -0.315 0.000 1.185 213 Q HN 0.594 nan 8.270 nan 0.000 0.401 214 F N 5.058 124.745 119.950 -0.438 0.000 2.420 214 F HA 0.425 4.953 4.527 0.000 0.000 0.342 214 F C -1.560 173.973 175.800 -0.444 0.000 1.113 214 F CA -0.993 56.781 58.000 -0.376 0.000 1.059 214 F CB 0.700 39.556 39.000 -0.240 0.000 1.128 214 F HN 0.543 nan 8.300 nan 0.000 0.475 215 Y N 5.699 125.445 120.300 -0.922 0.000 2.504 215 Y HA 0.554 5.105 4.550 0.000 0.000 0.339 215 Y C 0.653 175.909 175.900 -1.074 0.000 0.974 215 Y CA -0.047 57.584 58.100 -0.781 0.000 1.232 215 Y CB 0.999 39.170 38.460 -0.481 0.000 1.108 215 Y HN 0.800 nan 8.280 nan 0.000 0.509 216 G N 1.917 110.193 108.800 -0.874 0.000 3.340 216 G HA2 0.420 4.380 3.960 0.000 0.000 0.176 216 G HA3 0.420 4.380 3.960 0.000 0.000 0.176 216 G C -0.687 174.106 174.900 -0.179 0.000 1.103 216 G CA -0.881 43.897 45.100 -0.536 0.000 0.779 216 G HN 0.350 nan 8.290 nan 0.000 0.673 217 L N 1.375 122.529 121.223 -0.115 0.000 2.464 217 L HA 0.420 4.760 4.340 0.000 0.000 0.264 217 L C 0.644 177.456 176.870 -0.097 0.000 1.199 217 L CA -0.252 54.526 54.840 -0.103 0.000 0.818 217 L CB 1.410 43.359 42.059 -0.183 0.000 1.102 217 L HN 0.578 nan 8.230 nan 0.000 0.473 218 S N 0.148 115.810 115.700 -0.063 0.000 2.482 218 S HA 0.328 4.799 4.470 0.000 0.000 0.303 218 S C -0.545 174.033 174.600 -0.037 0.000 1.091 218 S CA -1.054 57.118 58.200 -0.045 0.000 1.057 218 S CB 1.594 64.782 63.200 -0.021 0.000 1.031 218 S HN 0.487 nan 8.310 nan 0.000 0.485 219 E N 2.096 122.276 120.200 -0.034 0.000 2.026 219 E HA 0.167 4.517 4.350 0.000 0.000 0.249 219 E C 0.499 177.102 176.600 0.004 0.000 1.273 219 E CA 0.464 56.857 56.400 -0.013 0.000 0.991 219 E CB -0.644 29.050 29.700 -0.010 0.000 1.076 219 E HN 0.874 nan 8.360 nan 0.000 0.438 220 N N 1.227 119.937 118.700 0.017 0.000 2.495 220 N HA -0.089 4.651 4.740 0.000 0.000 0.313 220 N C -0.841 174.691 175.510 0.036 0.000 0.827 220 N CA -0.206 52.857 53.050 0.021 0.000 1.191 220 N CB 0.200 38.693 38.487 0.010 0.000 2.383 220 N HN 0.169 nan 8.380 nan 0.000 1.206 221 D N 2.225 122.650 120.400 0.041 0.000 2.341 221 D HA 0.083 4.723 4.640 0.000 0.000 0.245 221 D C -0.410 175.960 176.300 0.117 0.000 1.106 221 D CA 0.325 54.365 54.000 0.068 0.000 0.905 221 D CB 0.959 41.797 40.800 0.064 0.000 1.202 221 D HN 0.206 nan 8.370 nan 0.000 0.426 222 E N 1.065 121.343 120.200 0.129 0.000 2.415 222 E HA -0.034 4.316 4.350 0.000 0.000 0.263 222 E C -0.371 176.408 176.600 0.298 0.000 0.995 222 E CA 0.403 56.896 56.400 0.155 0.000 0.915 222 E CB 1.035 30.793 29.700 0.097 0.000 0.951 222 E HN 0.460 nan 8.360 nan 0.000 0.449 223 W N 3.644 124.945 121.300 0.001 0.000 2.453 223 W HA 0.126 4.787 4.660 0.000 0.000 0.310 223 W C -0.156 176.361 176.519 -0.004 0.000 1.000 223 W CA -0.472 56.872 57.345 -0.002 0.000 1.367 223 W CB 1.277 30.736 29.460 -0.002 0.000 1.269 223 W HN 0.404 nan 8.180 nan 0.000 0.418 224 T N 3.422 117.650 114.554 -0.544 0.000 3.293 224 T HA 0.229 4.579 4.350 0.000 0.000 0.276 224 T C -0.164 174.162 174.700 -0.623 0.000 1.003 224 T CA 0.045 61.870 62.100 -0.459 0.000 0.916 224 T CB 0.076 68.808 68.868 -0.227 0.000 1.134 224 T HN 0.446 nan 8.240 nan 0.000 0.530 225 Q N 0.275 119.413 119.800 -1.103 0.000 2.359 225 Q HA 0.366 4.706 4.340 0.000 0.000 0.275 225 Q C -0.051 175.679 176.000 -0.450 0.000 1.082 225 Q CA -0.723 54.620 55.803 -0.766 0.000 0.849 225 Q CB 1.938 30.122 28.738 -0.923 0.000 1.377 225 Q HN 0.172 nan 8.270 nan 0.000 0.452 226 D N 0.454 120.730 120.400 -0.206 0.000 2.194 226 D HA -0.058 4.582 4.640 0.000 0.000 0.204 226 D C 0.616 176.932 176.300 0.027 0.000 0.964 226 D CA 0.836 54.792 54.000 -0.074 0.000 0.846 226 D CB 0.232 41.007 40.800 -0.041 0.000 0.962 226 D HN 0.402 nan 8.370 nan 0.000 0.490 227 R N 0.845 121.396 120.500 0.085 0.000 2.707 227 R HA 0.525 4.866 4.340 0.000 0.000 0.270 227 R C 0.374 176.876 176.300 0.336 0.000 1.083 227 R CA -0.584 55.629 56.100 0.189 0.000 1.182 227 R CB 0.376 30.797 30.300 0.202 0.000 1.084 227 R HN -0.125 nan 8.270 nan 0.000 0.528 228 A N 1.213 124.176 122.820 0.238 0.000 2.492 228 A HA 0.001 4.321 4.320 0.000 0.000 0.236 228 A C 0.038 177.728 177.584 0.176 0.000 1.078 228 A CA -0.090 52.068 52.037 0.200 0.000 0.773 228 A CB 0.092 19.143 19.000 0.084 0.000 1.023 228 A HN 0.752 nan 8.150 nan 0.000 0.504 229 K N 1.860 122.215 120.400 -0.076 0.000 2.339 229 K HA 0.257 4.577 4.320 0.000 0.000 0.286 229 K C -2.212 174.085 176.600 -0.505 0.000 1.050 229 K CA -1.546 54.281 56.287 -0.768 0.000 0.956 229 K CB 0.564 32.671 32.500 -0.655 0.000 0.990 229 K HN 0.411 nan 8.250 nan 0.000 0.475 230 P HA -0.004 nan 4.420 nan 0.000 0.226 230 P C 0.093 177.334 177.300 -0.099 0.000 1.783 230 P CA -0.340 62.623 63.100 -0.228 0.000 0.980 230 P CB -0.252 31.321 31.700 -0.211 0.000 1.967 231 V N -0.273 119.566 119.914 -0.125 0.000 3.546 231 V HA 0.316 4.436 4.120 0.000 0.000 0.296 231 V C 0.451 176.513 176.094 -0.053 0.000 1.082 231 V CA -0.183 62.057 62.300 -0.101 0.000 1.086 231 V CB -0.746 31.013 31.823 -0.107 0.000 1.174 231 V HN 0.211 nan 8.190 nan 0.000 0.464 232 T N 4.323 118.795 114.554 -0.136 0.000 2.799 232 T HA 0.478 4.828 4.350 0.000 0.000 0.296 232 T C -0.095 174.523 174.700 -0.136 0.000 0.947 232 T CA -0.096 61.875 62.100 -0.214 0.000 1.141 232 T CB -0.127 68.612 68.868 -0.215 0.000 0.891 232 T HN 1.078 nan 8.240 nan 0.000 0.533 233 Q N 2.879 122.614 119.800 -0.108 0.000 2.594 233 Q HA 0.312 4.653 4.340 0.000 0.000 0.278 233 Q C -1.825 174.126 176.000 -0.081 0.000 0.961 233 Q CA -0.860 54.894 55.803 -0.081 0.000 0.844 233 Q CB 1.092 29.808 28.738 -0.036 0.000 1.475 233 Q HN 0.471 nan 8.270 nan 0.000 0.389 234 I N 1.425 121.936 120.570 -0.098 0.000 2.612 234 I HA 0.534 4.704 4.170 0.000 0.000 0.295 234 I C -0.012 176.056 176.117 -0.081 0.000 1.011 234 I CA -0.838 60.401 61.300 -0.103 0.000 1.326 234 I CB 1.493 39.423 38.000 -0.116 0.000 1.427 234 I HN 0.471 nan 8.210 nan 0.000 0.537 235 V N 3.445 123.307 119.914 -0.087 0.000 2.777 235 V HA 0.383 4.504 4.120 0.000 0.000 0.306 235 V C -0.504 175.535 176.094 -0.091 0.000 1.112 235 V CA -0.535 61.718 62.300 -0.078 0.000 0.917 235 V CB 2.015 33.796 31.823 -0.071 0.000 1.018 235 V HN 0.815 nan 8.190 nan 0.000 0.426 236 S N 2.515 118.164 115.700 -0.085 0.000 2.557 236 S HA 0.833 5.303 4.470 0.000 0.000 0.291 236 S C -0.196 174.357 174.600 -0.078 0.000 1.116 236 S CA -0.461 57.680 58.200 -0.099 0.000 0.992 236 S CB 1.918 65.051 63.200 -0.112 0.000 1.028 236 S HN 1.192 nan 8.310 nan 0.000 0.484 237 A N 3.212 125.971 122.820 -0.101 0.000 2.258 237 A HA 0.649 4.969 4.320 0.000 0.000 0.316 237 A C 0.122 177.669 177.584 -0.063 0.000 1.279 237 A CA -0.743 51.246 52.037 -0.079 0.000 0.876 237 A CB 0.283 19.221 19.000 -0.103 0.000 1.170 237 A HN 0.823 nan 8.150 nan 0.000 0.520 238 E N 1.738 121.945 120.200 0.011 0.000 2.232 238 E HA 0.846 5.196 4.350 0.000 0.000 0.264 238 E C -0.374 176.286 176.600 0.100 0.000 0.973 238 E CA -0.885 55.562 56.400 0.078 0.000 0.849 238 E CB 1.918 31.737 29.700 0.198 0.000 1.198 238 E HN 0.811 nan 8.360 nan 0.000 0.407 239 A N 0.680 123.570 122.820 0.116 0.000 2.599 239 A HA 0.608 4.928 4.320 0.000 0.000 0.290 239 A C -2.214 175.410 177.584 0.067 0.000 1.101 239 A CA -0.971 51.200 52.037 0.224 0.000 0.674 239 A CB 0.901 20.151 19.000 0.417 0.000 1.277 239 A HN 0.613 nan 8.150 nan 0.000 0.419 240 W N -0.027 121.468 121.300 0.326 0.000 2.844 240 W HA 0.602 5.263 4.660 0.000 0.000 0.340 240 W C 0.722 177.301 176.519 0.100 0.000 1.093 240 W CA 0.024 57.464 57.345 0.159 0.000 1.212 240 W CB 1.550 30.985 29.460 -0.042 0.000 1.422 240 W HN 1.137 nan 8.180 nan 0.000 0.515 241 G N 1.432 110.322 108.800 0.150 0.000 2.716 241 G HA2 0.548 4.508 3.960 0.000 0.000 0.251 241 G HA3 0.548 4.508 3.960 0.000 0.000 0.251 241 G C -0.625 173.914 174.900 -0.601 0.000 1.224 241 G CA -0.559 44.244 45.100 -0.496 0.000 0.891 241 G HN 0.632 nan 8.290 nan 0.000 0.561 242 R N -2.071 117.911 120.500 -0.863 0.000 2.764 242 R HA 0.526 4.866 4.340 0.000 0.000 0.250 242 R C -0.656 175.446 176.300 -0.331 0.000 1.122 242 R CA -0.401 55.435 56.100 -0.441 0.000 1.022 242 R CB 0.932 31.065 30.300 -0.278 0.000 1.266 242 R HN 0.735 nan 8.270 nan 0.000 0.454 243 A N 1.986 124.701 122.820 -0.174 0.000 2.713 243 A HA 0.214 4.535 4.320 0.000 0.000 0.296 243 A C -0.239 177.321 177.584 -0.040 0.000 1.255 243 A CA -0.200 51.785 52.037 -0.087 0.000 0.955 243 A CB -0.293 18.666 19.000 -0.069 0.000 1.149 243 A HN 0.822 nan 8.150 nan 0.000 0.538 244 D N 0.000 120.379 120.400 -0.034 0.000 6.856 244 D HA 0.000 4.640 4.640 0.000 0.000 0.175 244 D CA 0.000 53.995 54.000 -0.007 0.000 0.868 244 D CB 0.000 40.791 40.800 -0.016 0.000 0.688 244 D HN 0.000 nan 8.370 nan 0.000 0.683