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 1m3u_1_B DATA FIRST_RESID 3 DATA SEQUENCE PTTISLLQKY KQEKKRFATI TAYDYSFAKL FADEGLNVML VGDSLGMTVQ DATA SEQUENCE GHDSTLPVTV ADIAYHTAAV RRGAPNCLLL ADLPFMAYAT PEQAFENAAT DATA SEQUENCE VMRAGANMVK IEGGEWLVET VQMLTERAVP VCGHLGLTPQ SVNIFGGYKV DATA SEQUENCE QGRGDEAGDQ LLSDALALEA AGAQLLVLEC VPVELAKRIT EALAIPVIGI DATA SEQUENCE GAGNVTDGQI LVMHDAFGIT GGHIPKFAKN FLAETGDIRA AVRQYMAEVE DATA SEQUENCE SGVYPGEEHS FH 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.271 177.300 -0.048 0.000 1.155 3 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 3 P CB 0.000 31.685 31.700 -0.025 0.000 0.726 4 T N 1.798 116.321 114.554 -0.051 0.000 2.851 4 T HA 0.622 4.971 4.350 -0.002 0.000 0.298 4 T C 0.207 174.852 174.700 -0.093 0.000 0.977 4 T CA 0.261 62.312 62.100 -0.082 0.000 1.126 4 T CB 0.450 69.277 68.868 -0.068 0.000 0.916 4 T HN 0.745 nan 8.240 nan 0.000 0.529 5 T N 0.098 114.573 114.554 -0.132 0.000 2.887 5 T HA 0.471 4.820 4.350 -0.002 0.000 0.292 5 T C 1.223 175.825 174.700 -0.163 0.000 1.087 5 T CA -0.892 61.136 62.100 -0.121 0.000 1.009 5 T CB 0.990 69.798 68.868 -0.100 0.000 1.203 5 T HN 0.203 nan 8.240 nan 0.000 0.518 6 I N 1.497 121.991 120.570 -0.126 0.000 2.248 6 I HA -0.158 4.011 4.170 -0.002 0.000 0.248 6 I C 2.392 178.409 176.117 -0.167 0.000 1.107 6 I CA 1.826 63.045 61.300 -0.135 0.000 1.373 6 I CB -0.862 37.088 38.000 -0.083 0.000 1.055 6 I HN 0.783 nan 8.210 nan 0.000 0.418 7 S N 0.319 115.932 115.700 -0.146 0.000 2.387 7 S HA -0.222 4.247 4.470 -0.002 0.000 0.230 7 S C 1.880 176.347 174.600 -0.222 0.000 1.035 7 S CA 1.679 59.791 58.200 -0.146 0.000 1.014 7 S CB -0.719 62.414 63.200 -0.112 0.000 0.836 7 S HN 0.500 nan 8.310 nan 0.000 0.466 8 L N 1.756 122.795 121.223 -0.307 0.000 2.046 8 L HA 0.018 4.357 4.340 -0.002 0.000 0.208 8 L C 1.982 178.375 176.870 -0.795 0.000 1.077 8 L CA 1.569 56.094 54.840 -0.524 0.000 0.747 8 L CB -0.591 41.141 42.059 -0.546 0.000 0.896 8 L HN 0.293 nan 8.230 nan 0.000 0.432 9 L N -1.319 119.508 121.223 -0.659 0.000 2.093 9 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 9 L C 2.563 179.266 176.870 -0.279 0.000 1.085 9 L CA 1.085 55.532 54.840 -0.654 0.000 0.755 9 L CB -0.639 41.064 42.059 -0.593 0.000 0.904 9 L HN 0.342 nan 8.230 nan 0.000 0.435 10 Q N 0.910 120.593 119.800 -0.195 0.000 2.084 10 Q HA -0.222 4.116 4.340 -0.002 0.000 0.202 10 Q C 2.179 178.148 176.000 -0.052 0.000 0.978 10 Q CA 1.693 57.450 55.803 -0.077 0.000 0.844 10 Q CB -0.091 28.606 28.738 -0.068 0.000 0.898 10 Q HN 0.237 nan 8.270 nan 0.000 0.426 11 K N -0.987 119.345 120.400 -0.113 0.000 2.063 11 K HA -0.192 4.127 4.320 -0.002 0.000 0.208 11 K C 2.004 178.656 176.600 0.086 0.000 1.048 11 K CA 1.568 57.825 56.287 -0.049 0.000 0.928 11 K CB -0.283 32.150 32.500 -0.111 0.000 0.713 11 K HN 0.427 nan 8.250 nan 0.000 0.442 12 Y N 0.319 120.592 120.300 -0.045 0.000 2.181 12 Y HA -0.258 4.291 4.550 -0.001 0.000 0.288 12 Y C 2.544 178.490 175.900 0.078 0.000 1.146 12 Y CA 0.943 59.051 58.100 0.013 0.000 1.164 12 Y CB -0.003 38.455 38.460 -0.003 0.000 0.982 12 Y HN 0.128 nan 8.280 nan 0.000 0.515 13 K N 0.247 120.800 120.400 0.255 0.000 2.057 13 K HA -0.215 4.103 4.320 -0.002 0.000 0.207 13 K C 2.024 178.690 176.600 0.110 0.000 1.049 13 K CA 1.374 57.771 56.287 0.183 0.000 0.931 13 K CB 0.032 32.622 32.500 0.149 0.000 0.714 13 K HN 0.209 nan 8.250 nan 0.000 0.440 14 Q N 0.697 120.550 119.800 0.088 0.000 2.084 14 Q HA -0.176 4.163 4.340 -0.002 0.000 0.202 14 Q C 1.520 177.555 176.000 0.059 0.000 0.978 14 Q CA 1.633 57.470 55.803 0.057 0.000 0.844 14 Q CB -0.096 28.666 28.738 0.039 0.000 0.898 14 Q HN 0.503 nan 8.270 nan 0.000 0.426 15 E N 0.613 120.861 120.200 0.080 0.000 2.511 15 E HA -0.010 4.338 4.350 -0.002 0.000 0.196 15 E C -0.257 176.373 176.600 0.049 0.000 1.066 15 E CA -0.144 56.294 56.400 0.064 0.000 0.871 15 E CB 0.065 29.813 29.700 0.081 0.000 0.863 15 E HN 0.192 nan 8.360 nan 0.000 0.520 16 K N 0.808 121.245 120.400 0.062 0.000 3.035 16 K HA -0.238 4.081 4.320 -0.002 0.000 0.262 16 K C -0.203 176.409 176.600 0.020 0.000 1.024 16 K CA 0.530 56.842 56.287 0.042 0.000 0.748 16 K CB -1.278 31.235 32.500 0.021 0.000 1.247 16 K HN 0.070 nan 8.250 nan 0.000 0.482 17 K N 1.839 122.257 120.400 0.028 0.000 2.268 17 K HA 0.173 4.492 4.320 -0.002 0.000 0.276 17 K C -0.262 176.331 176.600 -0.013 0.000 1.080 17 K CA -0.498 55.757 56.287 -0.054 0.000 0.910 17 K CB 0.581 32.974 32.500 -0.179 0.000 1.163 17 K HN 0.078 nan 8.250 nan 0.000 0.465 18 R N 3.379 123.847 120.500 -0.054 0.000 2.543 18 R HA 0.154 4.492 4.340 -0.002 0.000 0.277 18 R C -0.386 175.853 176.300 -0.102 0.000 1.074 18 R CA -0.024 56.013 56.100 -0.105 0.000 1.076 18 R CB 0.286 30.499 30.300 -0.145 0.000 0.993 18 R HN 0.462 nan 8.270 nan 0.000 0.459 19 F N -0.613 119.269 119.950 -0.114 0.000 2.576 19 F HA 0.746 5.272 4.527 -0.001 0.000 0.313 19 F C -0.698 175.030 175.800 -0.121 0.000 1.078 19 F CA -1.518 56.406 58.000 -0.127 0.000 0.921 19 F CB 1.335 40.348 39.000 0.021 0.000 1.232 19 F HN 0.443 nan 8.300 nan 0.000 0.459 20 A N 1.824 124.624 122.820 -0.034 0.000 2.306 20 A HA 0.782 5.101 4.320 -0.002 0.000 0.314 20 A C -0.091 177.533 177.584 0.068 0.000 1.164 20 A CA 0.081 51.992 52.037 -0.210 0.000 0.822 20 A CB 0.571 19.158 19.000 -0.688 0.000 1.130 20 A HN 1.167 nan 8.150 nan 0.000 0.496 21 T N -0.972 113.657 114.554 0.124 0.000 2.901 21 T HA 0.753 5.101 4.350 -0.002 0.000 0.293 21 T C -0.814 173.974 174.700 0.147 0.000 1.084 21 T CA -0.539 61.651 62.100 0.151 0.000 1.008 21 T CB 1.237 70.205 68.868 0.168 0.000 1.170 21 T HN 1.024 nan 8.240 nan 0.000 0.509 22 I N 1.126 121.715 120.570 0.032 0.000 2.918 22 I HA 0.554 4.722 4.170 -0.002 0.000 0.301 22 I C -0.009 176.056 176.117 -0.087 0.000 1.312 22 I CA -0.191 61.059 61.300 -0.083 0.000 1.007 22 I CB 2.518 40.345 38.000 -0.288 0.000 1.281 22 I HN 1.147 nan 8.210 nan 0.000 0.440 23 T N 3.232 117.720 114.554 -0.110 0.000 2.899 23 T HA 0.890 5.238 4.350 -0.002 0.000 0.295 23 T C -0.286 174.256 174.700 -0.264 0.000 1.033 23 T CA -0.008 61.976 62.100 -0.195 0.000 1.084 23 T CB 1.289 70.059 68.868 -0.163 0.000 0.979 23 T HN 1.142 nan 8.240 nan 0.000 0.532 24 A N 1.604 124.116 122.820 -0.514 0.000 2.574 24 A HA 0.658 4.976 4.320 -0.002 0.000 0.297 24 A C -1.059 176.169 177.584 -0.594 0.000 1.062 24 A CA -1.030 50.787 52.037 -0.367 0.000 0.686 24 A CB 0.892 19.958 19.000 0.110 0.000 1.285 24 A HN 0.925 nan 8.150 nan 0.000 0.403 25 Y N 0.153 120.582 120.300 0.216 0.000 2.728 25 Y HA 0.331 4.879 4.550 -0.003 0.000 0.256 25 Y C -0.023 176.073 175.900 0.326 0.000 1.112 25 Y CA -0.156 58.079 58.100 0.226 0.000 1.240 25 Y CB 0.728 39.241 38.460 0.087 0.000 1.337 25 Y HN 0.821 nan 8.280 nan 0.000 0.559 26 D N -3.499 117.108 120.400 0.346 0.000 2.615 26 D HA 0.084 4.723 4.640 -0.002 0.000 0.267 26 D C 0.361 176.774 176.300 0.189 0.000 1.236 26 D CA -0.952 53.217 54.000 0.282 0.000 0.839 26 D CB 0.371 41.371 40.800 0.334 0.000 1.380 26 D HN -0.111 nan 8.370 nan 0.000 0.433 27 Y N 1.061 121.382 120.300 0.035 0.000 2.128 27 Y HA -0.156 4.391 4.550 -0.004 0.000 0.284 27 Y C 2.006 177.867 175.900 -0.065 0.000 1.154 27 Y CA 2.351 60.441 58.100 -0.017 0.000 1.149 27 Y CB -0.305 38.135 38.460 -0.034 0.000 0.976 27 Y HN 0.384 nan 8.280 nan 0.000 0.505 28 S N 0.055 115.729 115.700 -0.044 0.000 2.368 28 S HA -0.145 4.323 4.470 -0.002 0.000 0.224 28 S C 1.749 176.030 174.600 -0.532 0.000 1.029 28 S CA 1.550 59.575 58.200 -0.292 0.000 0.988 28 S CB -0.657 62.418 63.200 -0.208 0.000 0.838 28 S HN 0.494 nan 8.310 nan 0.000 0.462 29 F N 1.677 121.422 119.950 -0.342 0.000 2.206 29 F HA 0.038 4.563 4.527 -0.003 0.000 0.298 29 F C 2.537 177.775 175.800 -0.936 0.000 1.090 29 F CA 0.679 58.261 58.000 -0.697 0.000 1.323 29 F CB -0.555 38.119 39.000 -0.544 0.000 1.028 29 F HN 0.160 nan 8.300 nan 0.000 0.492 30 A N 0.115 122.750 122.820 -0.308 0.000 1.883 30 A HA -0.279 4.039 4.320 -0.002 0.000 0.217 30 A C 2.179 179.620 177.584 -0.237 0.000 1.186 30 A CA 2.119 54.060 52.037 -0.159 0.000 0.624 30 A CB -0.782 18.183 19.000 -0.058 0.000 0.822 30 A HN 0.355 nan 8.150 nan 0.000 0.444 31 K N -0.447 119.703 120.400 -0.416 0.000 2.026 31 K HA -0.084 4.235 4.320 -0.002 0.000 0.208 31 K C 2.006 178.432 176.600 -0.290 0.000 1.048 31 K CA 1.431 57.477 56.287 -0.402 0.000 0.929 31 K CB -0.339 31.767 32.500 -0.657 0.000 0.713 31 K HN 0.457 nan 8.250 nan 0.000 0.439 32 L N 0.380 121.374 121.223 -0.382 0.000 2.013 32 L HA -0.213 4.126 4.340 -0.002 0.000 0.212 32 L C 2.000 178.809 176.870 -0.101 0.000 1.073 32 L CA 1.462 56.120 54.840 -0.302 0.000 0.753 32 L CB -0.301 41.489 42.059 -0.449 0.000 0.890 32 L HN 0.157 nan 8.230 nan 0.000 0.432 33 F N 0.334 120.240 119.950 -0.074 0.000 2.075 33 F HA -0.138 4.387 4.527 -0.003 0.000 0.297 33 F C 2.754 178.528 175.800 -0.044 0.000 1.113 33 F CA 0.822 58.797 58.000 -0.043 0.000 1.218 33 F CB -1.688 37.319 39.000 0.012 0.000 0.984 33 F HN 0.168 nan 8.300 nan 0.000 0.472 34 A N 0.190 123.087 122.820 0.127 0.000 1.917 34 A HA -0.234 4.085 4.320 -0.002 0.000 0.219 34 A C 1.940 179.531 177.584 0.011 0.000 1.182 34 A CA 2.237 54.301 52.037 0.045 0.000 0.633 34 A CB -0.998 18.004 19.000 0.002 0.000 0.819 34 A HN 0.315 nan 8.150 nan 0.000 0.448 35 D N -0.355 120.034 120.400 -0.019 0.000 2.264 35 D HA -0.068 4.571 4.640 -0.002 0.000 0.208 35 D C 1.444 177.735 176.300 -0.015 0.000 0.966 35 D CA 0.921 54.903 54.000 -0.031 0.000 0.864 35 D CB -0.097 40.666 40.800 -0.063 0.000 0.933 35 D HN 0.441 nan 8.370 nan 0.000 0.499 36 E N -0.716 119.489 120.200 0.007 0.000 2.474 36 E HA 0.194 4.542 4.350 -0.002 0.000 0.195 36 E C 1.410 178.014 176.600 0.008 0.000 1.039 36 E CA 0.374 56.777 56.400 0.005 0.000 0.881 36 E CB 0.597 30.303 29.700 0.009 0.000 0.970 36 E HN 0.262 nan 8.360 nan 0.000 0.486 37 G N 1.531 110.343 108.800 0.019 0.000 2.157 37 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.239 37 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.239 37 G C -0.015 174.901 174.900 0.028 0.000 0.982 37 G CA 0.237 45.348 45.100 0.018 0.000 0.650 37 G HN 0.236 nan 8.290 nan 0.000 0.527 38 L N 1.541 122.790 121.223 0.043 0.000 2.302 38 L HA 0.585 4.923 4.340 -0.002 0.000 0.285 38 L C 0.412 177.324 176.870 0.070 0.000 1.090 38 L CA -0.615 54.248 54.840 0.039 0.000 0.866 38 L CB 0.128 42.190 42.059 0.006 0.000 1.244 38 L HN 0.119 nan 8.230 nan 0.000 0.435 39 N N 3.534 122.268 118.700 0.056 0.000 2.234 39 N HA 0.156 4.894 4.740 -0.002 0.000 0.227 39 N C -0.897 174.634 175.510 0.036 0.000 1.151 39 N CA 0.115 53.193 53.050 0.046 0.000 0.865 39 N CB 1.166 39.669 38.487 0.025 0.000 1.066 39 N HN 0.299 nan 8.380 nan 0.000 0.515 40 V N 1.826 121.771 119.914 0.052 0.000 2.443 40 V HA 0.480 4.599 4.120 -0.002 0.000 0.293 40 V C -0.239 175.890 176.094 0.058 0.000 1.021 40 V CA -0.390 61.940 62.300 0.051 0.000 0.848 40 V CB 1.752 33.619 31.823 0.075 0.000 0.998 40 V HN 0.018 nan 8.190 nan 0.000 0.424 41 M N 5.362 124.992 119.600 0.051 0.000 2.464 41 M HA 0.622 5.101 4.480 -0.002 0.000 0.308 41 M C -1.403 174.916 176.300 0.032 0.000 1.127 41 M CA -0.806 54.522 55.300 0.046 0.000 0.913 41 M CB 2.716 35.364 32.600 0.079 0.000 1.689 41 M HN 0.483 nan 8.290 nan 0.000 0.445 42 L N 3.267 124.494 121.223 0.007 0.000 2.298 42 L HA 0.523 4.862 4.340 -0.002 0.000 0.284 42 L C -1.117 175.751 176.870 -0.005 0.000 1.013 42 L CA -0.433 54.419 54.840 0.019 0.000 0.824 42 L CB 1.566 43.643 42.059 0.031 0.000 1.221 42 L HN 0.512 nan 8.230 nan 0.000 0.418 43 V N 6.109 126.058 119.914 0.057 0.000 2.313 43 V HA 0.510 4.629 4.120 -0.002 0.000 0.252 43 V C 1.024 177.242 176.094 0.206 0.000 1.112 43 V CA 0.014 62.388 62.300 0.123 0.000 0.984 43 V CB -0.044 31.882 31.823 0.172 0.000 1.157 43 V HN 0.904 nan 8.190 nan 0.000 0.493 44 G N 2.677 111.647 108.800 0.284 0.000 2.437 44 G HA2 0.400 4.358 3.960 -0.002 0.000 0.319 44 G HA3 0.400 4.358 3.960 -0.002 0.000 0.319 44 G C 0.609 175.671 174.900 0.270 0.000 1.158 44 G CA -0.272 44.992 45.100 0.272 0.000 0.899 44 G HN 0.709 nan 8.290 nan 0.000 0.502 45 D N -0.625 119.897 120.400 0.204 0.000 2.378 45 D HA -0.143 4.496 4.640 -0.002 0.000 0.227 45 D C 2.119 178.484 176.300 0.109 0.000 1.012 45 D CA 0.915 55.009 54.000 0.156 0.000 0.905 45 D CB -0.264 40.641 40.800 0.174 0.000 0.895 45 D HN 0.305 nan 8.370 nan 0.000 0.532 46 S N 0.914 116.693 115.700 0.132 0.000 2.420 46 S HA -0.266 4.202 4.470 -0.002 0.000 0.237 46 S C 2.072 176.608 174.600 -0.107 0.000 1.023 46 S CA 1.154 59.394 58.200 0.067 0.000 0.991 46 S CB -1.026 62.264 63.200 0.150 0.000 0.792 46 S HN 0.476 nan 8.310 nan 0.000 0.488 47 L N 1.702 122.786 121.223 -0.232 0.000 2.189 47 L HA 0.168 4.507 4.340 -0.002 0.000 0.214 47 L C 2.241 178.944 176.870 -0.279 0.000 1.097 47 L CA 1.703 56.192 54.840 -0.584 0.000 0.764 47 L CB -1.693 39.942 42.059 -0.708 0.000 0.900 47 L HN 0.233 nan 8.230 nan 0.000 0.436 48 G N -0.285 108.468 108.800 -0.077 0.000 2.450 48 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.220 48 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.220 48 G C 1.399 176.315 174.900 0.027 0.000 1.130 48 G CA 1.461 46.596 45.100 0.059 0.000 0.760 48 G HN 0.521 nan 8.290 nan 0.000 0.557 49 M N 0.027 119.594 119.600 -0.055 0.000 2.556 49 M HA 0.070 4.548 4.480 -0.002 0.000 0.259 49 M C 2.919 179.119 176.300 -0.167 0.000 1.175 49 M CA 1.474 56.734 55.300 -0.066 0.000 1.202 49 M CB -0.142 32.438 32.600 -0.034 0.000 1.298 49 M HN 0.259 nan 8.290 nan 0.000 0.492 50 T N -1.501 112.889 114.554 -0.272 0.000 2.904 50 T HA 0.020 4.368 4.350 -0.002 0.000 0.267 50 T C 1.613 176.025 174.700 -0.480 0.000 1.059 50 T CA 0.966 62.809 62.100 -0.428 0.000 1.137 50 T CB -0.492 68.016 68.868 -0.601 0.000 0.879 50 T HN 0.129 nan 8.240 nan 0.000 0.467 51 V N 1.153 120.802 119.914 -0.443 0.000 2.521 51 V HA 0.072 4.191 4.120 -0.002 0.000 0.239 51 V C 2.752 178.745 176.094 -0.167 0.000 1.053 51 V CA 1.002 63.121 62.300 -0.301 0.000 1.073 51 V CB -0.469 31.131 31.823 -0.372 0.000 0.746 51 V HN 0.382 nan 8.190 nan 0.000 0.476 52 Q N 0.163 119.860 119.800 -0.171 0.000 2.269 52 Q HA 0.200 4.538 4.340 -0.002 0.000 0.201 52 Q C 1.601 177.411 176.000 -0.316 0.000 0.946 52 Q CA 0.853 56.545 55.803 -0.185 0.000 0.877 52 Q CB 0.330 29.001 28.738 -0.112 0.000 0.963 52 Q HN 0.748 nan 8.270 nan 0.000 0.472 53 G N 1.087 109.734 108.800 -0.255 0.000 2.132 53 G HA2 -0.201 3.757 3.960 -0.002 0.000 0.228 53 G HA3 -0.201 3.757 3.960 -0.002 0.000 0.228 53 G C -0.210 174.561 174.900 -0.216 0.000 1.000 53 G CA -0.219 44.753 45.100 -0.214 0.000 0.693 53 G HN 0.309 nan 8.290 nan 0.000 0.515 54 H N 0.382 119.435 119.070 -0.028 0.000 2.603 54 H HA 0.279 4.834 4.556 -0.003 0.000 0.370 54 H C 1.333 176.656 175.328 -0.007 0.000 1.225 54 H CA 0.445 56.484 56.048 -0.015 0.000 1.410 54 H CB 1.079 30.834 29.762 -0.012 0.000 1.495 54 H HN 0.373 nan 8.280 nan 0.000 0.602 55 D N -0.687 119.801 120.400 0.146 0.000 2.349 55 D HA -0.041 4.597 4.640 -0.002 0.000 0.224 55 D C 0.343 176.709 176.300 0.110 0.000 1.029 55 D CA -0.028 54.029 54.000 0.094 0.000 0.879 55 D CB 0.230 41.070 40.800 0.067 0.000 0.906 55 D HN 0.349 nan 8.370 nan 0.000 0.528 56 S N -1.936 113.827 115.700 0.105 0.000 2.656 56 S HA 0.402 4.871 4.470 -0.002 0.000 0.273 56 S C 0.695 175.338 174.600 0.071 0.000 1.168 56 S CA -0.100 58.159 58.200 0.098 0.000 0.817 56 S CB 0.988 64.197 63.200 0.015 0.000 1.146 56 S HN 0.035 nan 8.310 nan 0.000 0.475 57 T N -0.468 114.127 114.554 0.067 0.000 3.088 57 T HA 0.152 4.500 4.350 -0.002 0.000 0.259 57 T C 1.599 176.314 174.700 0.024 0.000 1.122 57 T CA 0.468 62.608 62.100 0.065 0.000 1.095 57 T CB -0.588 68.343 68.868 0.104 0.000 0.930 57 T HN 0.377 nan 8.240 nan 0.000 0.508 58 L N 1.748 122.920 121.223 -0.084 0.000 2.079 58 L HA 0.091 4.429 4.340 -0.002 0.000 0.210 58 L C -0.457 176.394 176.870 -0.033 0.000 1.081 58 L CA 1.566 56.297 54.840 -0.182 0.000 0.752 58 L CB -1.476 40.260 42.059 -0.540 0.000 0.896 58 L HN 0.237 nan 8.230 nan 0.000 0.433 59 P HA -0.068 nan 4.420 nan 0.000 0.225 59 P C 0.272 177.562 177.300 -0.017 0.000 1.148 59 P CA 0.531 63.527 63.100 -0.173 0.000 0.779 59 P CB 0.012 31.313 31.700 -0.664 0.000 0.780 60 V N 0.991 120.941 119.914 0.060 0.000 2.599 60 V HA 0.061 4.180 4.120 -0.002 0.000 0.300 60 V C 1.104 177.277 176.094 0.131 0.000 1.034 60 V CA 0.405 62.775 62.300 0.117 0.000 1.115 60 V CB 0.161 32.064 31.823 0.132 0.000 0.934 60 V HN 0.208 nan 8.190 nan 0.000 0.485 61 T N 1.682 116.312 114.554 0.127 0.000 2.944 61 T HA 0.451 4.799 4.350 -0.002 0.000 0.284 61 T C 1.068 175.848 174.700 0.133 0.000 1.010 61 T CA -0.609 61.560 62.100 0.115 0.000 1.025 61 T CB 1.641 70.563 68.868 0.089 0.000 1.079 61 T HN 0.135 nan 8.240 nan 0.000 0.516 62 V N 1.469 121.452 119.914 0.115 0.000 2.332 62 V HA -0.150 3.968 4.120 -0.002 0.000 0.248 62 V C 3.126 179.298 176.094 0.131 0.000 1.055 62 V CA 2.427 64.800 62.300 0.123 0.000 1.038 62 V CB -1.629 30.254 31.823 0.101 0.000 0.651 62 V HN 1.074 nan 8.190 nan 0.000 0.450 63 A N -0.263 122.626 122.820 0.114 0.000 1.972 63 A HA -0.234 4.085 4.320 -0.002 0.000 0.219 63 A C 1.982 179.664 177.584 0.164 0.000 1.169 63 A CA 1.893 54.000 52.037 0.117 0.000 0.635 63 A CB -0.558 18.489 19.000 0.078 0.000 0.810 63 A HN 0.550 nan 8.150 nan 0.000 0.446 64 D N 0.322 120.830 120.400 0.180 0.000 2.084 64 D HA -0.146 4.492 4.640 -0.002 0.000 0.194 64 D C 1.939 178.474 176.300 0.392 0.000 0.990 64 D CA 1.147 55.314 54.000 0.278 0.000 0.826 64 D CB -0.344 40.607 40.800 0.251 0.000 0.971 64 D HN 0.329 nan 8.370 nan 0.000 0.453 65 I N 1.360 122.104 120.570 0.290 0.000 2.151 65 I HA -0.250 3.919 4.170 -0.002 0.000 0.243 65 I C 2.483 178.757 176.117 0.263 0.000 1.080 65 I CA 0.946 62.413 61.300 0.279 0.000 1.339 65 I CB -1.253 36.871 38.000 0.207 0.000 1.039 65 I HN -0.099 nan 8.210 nan 0.000 0.409 66 A N -0.061 122.888 122.820 0.215 0.000 1.933 66 A HA -0.275 4.044 4.320 -0.002 0.000 0.218 66 A C 2.350 180.046 177.584 0.186 0.000 1.175 66 A CA 1.436 53.578 52.037 0.174 0.000 0.628 66 A CB -1.062 18.023 19.000 0.142 0.000 0.814 66 A HN 0.477 nan 8.150 nan 0.000 0.444 67 Y N 0.415 120.760 120.300 0.075 0.000 2.097 67 Y HA -0.273 4.276 4.550 -0.003 0.000 0.282 67 Y C 2.537 178.418 175.900 -0.032 0.000 1.152 67 Y CA 2.289 60.378 58.100 -0.017 0.000 1.136 67 Y CB -0.534 37.865 38.460 -0.102 0.000 0.975 67 Y HN 0.504 nan 8.280 nan 0.000 0.498 68 H N -1.381 117.765 119.070 0.127 0.000 2.423 68 H HA -0.088 4.466 4.556 -0.003 0.000 0.297 68 H C 2.121 177.486 175.328 0.062 0.000 1.075 68 H CA 1.689 57.780 56.048 0.071 0.000 1.342 68 H CB -0.445 29.470 29.762 0.254 0.000 1.395 68 H HN 0.365 nan 8.280 nan 0.000 0.530 69 T N 1.034 115.701 114.554 0.189 0.000 2.684 69 T HA -0.136 4.212 4.350 -0.002 0.000 0.267 69 T C 2.363 177.105 174.700 0.069 0.000 1.036 69 T CA 1.335 63.512 62.100 0.128 0.000 1.148 69 T CB -0.397 68.546 68.868 0.126 0.000 0.863 69 T HN 0.452 nan 8.240 nan 0.000 0.436 70 A N 1.412 124.250 122.820 0.031 0.000 1.908 70 A HA 0.069 4.387 4.320 -0.002 0.000 0.218 70 A C 2.631 180.208 177.584 -0.011 0.000 1.181 70 A CA 2.029 54.068 52.037 0.004 0.000 0.627 70 A CB -1.138 17.854 19.000 -0.013 0.000 0.818 70 A HN 0.524 nan 8.150 nan 0.000 0.445 71 A N -0.651 122.131 122.820 -0.063 0.000 1.877 71 A HA -0.016 4.303 4.320 -0.002 0.000 0.216 71 A C 2.244 179.882 177.584 0.091 0.000 1.186 71 A CA 1.834 53.858 52.037 -0.023 0.000 0.620 71 A CB -1.023 17.910 19.000 -0.110 0.000 0.822 71 A HN 0.416 nan 8.150 nan 0.000 0.443 72 V N 0.177 120.144 119.914 0.088 0.000 2.343 72 V HA -0.239 3.880 4.120 -0.002 0.000 0.247 72 V C 2.701 178.836 176.094 0.068 0.000 1.051 72 V CA 2.379 64.730 62.300 0.085 0.000 1.036 72 V CB -0.821 31.056 31.823 0.091 0.000 0.654 72 V HN 0.643 nan 8.190 nan 0.000 0.451 73 R N 0.629 121.168 120.500 0.065 0.000 2.120 73 R HA -0.096 4.243 4.340 -0.002 0.000 0.234 73 R C 2.287 178.628 176.300 0.069 0.000 1.123 73 R CA 1.536 57.669 56.100 0.055 0.000 0.975 73 R CB -0.529 29.799 30.300 0.047 0.000 0.866 73 R HN 0.452 nan 8.270 nan 0.000 0.446 74 R N -1.207 119.355 120.500 0.103 0.000 2.092 74 R HA -0.003 4.336 4.340 -0.002 0.000 0.231 74 R C 2.170 178.624 176.300 0.257 0.000 1.119 74 R CA 1.380 57.580 56.100 0.167 0.000 0.970 74 R CB -0.466 29.932 30.300 0.164 0.000 0.864 74 R HN 0.430 nan 8.270 nan 0.000 0.440 75 G N -0.002 108.904 108.800 0.178 0.000 2.464 75 G HA2 0.009 3.967 3.960 -0.002 0.000 0.217 75 G HA3 0.009 3.967 3.960 -0.002 0.000 0.217 75 G C 0.438 175.255 174.900 -0.139 0.000 1.138 75 G CA 0.508 45.487 45.100 -0.201 0.000 0.793 75 G HN 0.342 nan 8.290 nan 0.000 0.539 76 A N 0.337 123.138 122.820 -0.032 0.000 3.159 76 A HA 0.659 4.977 4.320 -0.002 0.000 0.330 76 A C -1.580 176.011 177.584 0.012 0.000 1.032 76 A CA -0.864 51.166 52.037 -0.013 0.000 0.841 76 A CB 1.109 20.114 19.000 0.009 0.000 1.093 76 A HN 0.016 nan 8.150 nan 0.000 0.478 77 P HA -0.111 nan 4.420 nan 0.000 0.219 77 P C 0.715 178.022 177.300 0.011 0.000 1.146 77 P CA 1.296 64.408 63.100 0.020 0.000 0.808 77 P CB 0.276 31.989 31.700 0.022 0.000 0.779 78 N N -1.465 117.239 118.700 0.006 0.000 2.205 78 N HA 0.038 4.777 4.740 -0.002 0.000 0.201 78 N C 0.424 175.933 175.510 -0.003 0.000 1.128 78 N CA -0.043 53.006 53.050 -0.001 0.000 0.867 78 N CB -0.181 38.303 38.487 -0.004 0.000 0.996 78 N HN 0.262 nan 8.380 nan 0.000 0.503 79 C N 0.325 119.629 119.300 0.007 0.000 2.649 79 C HA 0.484 4.943 4.460 -0.002 0.000 0.377 79 C C 0.901 175.891 174.990 -0.000 0.000 1.321 79 C CA -1.457 57.567 59.018 0.009 0.000 2.368 79 C CB -0.445 27.314 27.740 0.031 0.000 2.597 79 C HN 0.229 nan 8.230 nan 0.000 0.678 80 L N 2.475 123.692 121.223 -0.010 0.000 2.315 80 L HA 0.588 4.927 4.340 -0.002 0.000 0.283 80 L C -0.394 176.481 176.870 0.008 0.000 1.089 80 L CA -0.127 54.703 54.840 -0.016 0.000 0.833 80 L CB 0.438 42.469 42.059 -0.046 0.000 1.170 80 L HN 0.820 nan 8.230 nan 0.000 0.442 81 L N 6.310 127.542 121.223 0.015 0.000 2.316 81 L HA 0.532 4.871 4.340 -0.002 0.000 0.280 81 L C -1.191 175.699 176.870 0.033 0.000 1.006 81 L CA -0.292 54.567 54.840 0.031 0.000 0.836 81 L CB 1.227 43.308 42.059 0.038 0.000 1.221 81 L HN 0.500 nan 8.230 nan 0.000 0.418 82 L N 4.680 125.926 121.223 0.038 0.000 2.334 82 L HA 0.823 5.161 4.340 -0.002 0.000 0.277 82 L C 0.157 177.063 176.870 0.061 0.000 1.075 82 L CA -0.064 54.801 54.840 0.042 0.000 0.804 82 L CB 1.524 43.606 42.059 0.039 0.000 1.174 82 L HN 0.745 nan 8.230 nan 0.000 0.438 83 A N 1.821 124.682 122.820 0.067 0.000 2.343 83 A HA 0.596 4.914 4.320 -0.002 0.000 0.308 83 A C -0.918 176.722 177.584 0.093 0.000 1.092 83 A CA -0.740 51.353 52.037 0.094 0.000 0.751 83 A CB 0.563 19.623 19.000 0.100 0.000 1.203 83 A HN 0.608 nan 8.150 nan 0.000 0.452 84 D N 1.598 122.071 120.400 0.122 0.000 2.424 84 D HA 0.266 4.905 4.640 -0.002 0.000 0.244 84 D C -0.003 176.374 176.300 0.128 0.000 1.134 84 D CA 0.601 54.677 54.000 0.126 0.000 0.881 84 D CB 0.793 41.694 40.800 0.170 0.000 1.191 84 D HN 0.441 nan 8.370 nan 0.000 0.445 85 L N 5.001 126.283 121.223 0.098 0.000 2.290 85 L HA 0.284 4.622 4.340 -0.002 0.000 0.284 85 L C -1.759 175.295 176.870 0.307 0.000 1.078 85 L CA -1.513 53.431 54.840 0.174 0.000 0.815 85 L CB 1.006 43.156 42.059 0.152 0.000 1.162 85 L HN 0.167 nan 8.230 nan 0.000 0.435 86 P HA 0.043 nan 4.420 nan 0.000 0.293 86 P C -0.397 177.084 177.300 0.301 0.000 1.304 86 P CA -0.699 62.574 63.100 0.287 0.000 0.767 86 P CB 0.541 32.372 31.700 0.219 0.000 1.247 87 F N 1.313 121.322 119.950 0.099 0.000 2.579 87 F HA -0.006 4.520 4.527 -0.002 0.000 0.397 87 F C 1.316 177.077 175.800 -0.065 0.000 1.027 87 F CA 0.395 58.397 58.000 0.002 0.000 1.217 87 F CB -0.502 38.492 39.000 -0.010 0.000 0.986 87 F HN 0.341 nan 8.300 nan 0.000 0.551 88 M N 4.255 123.422 119.600 -0.721 0.000 2.682 88 M HA -0.282 4.196 4.480 -0.002 0.000 0.196 88 M C 0.526 176.582 176.300 -0.406 0.000 0.542 88 M CA 1.264 56.109 55.300 -0.757 0.000 0.593 88 M CB -1.478 30.486 32.600 -1.060 0.000 2.183 88 M HN 0.774 nan 8.290 nan 0.000 0.663 89 A N -0.756 121.929 122.820 -0.225 0.000 2.308 89 A HA 0.383 4.702 4.320 -0.002 0.000 0.217 89 A C 0.546 178.203 177.584 0.123 0.000 1.216 89 A CA 0.718 52.758 52.037 0.004 0.000 0.864 89 A CB -0.273 18.811 19.000 0.140 0.000 0.902 89 A HN 1.074 nan 8.150 nan 0.000 0.499 90 Y N -4.873 115.421 120.300 -0.009 0.000 2.658 90 Y HA 0.675 5.223 4.550 -0.003 0.000 0.273 90 Y C 1.065 177.002 175.900 0.061 0.000 0.992 90 Y CA -0.392 57.704 58.100 -0.006 0.000 1.105 90 Y CB -0.537 37.917 38.460 -0.011 0.000 1.188 90 Y HN 0.033 nan 8.280 nan 0.000 0.616 91 A N 0.734 123.502 122.820 -0.087 0.000 2.014 91 A HA 0.120 4.439 4.320 -0.002 0.000 0.218 91 A C 1.242 178.850 177.584 0.041 0.000 1.163 91 A CA 1.612 53.619 52.037 -0.050 0.000 0.652 91 A CB -0.498 18.403 19.000 -0.164 0.000 0.808 91 A HN 0.550 nan 8.150 nan 0.000 0.449 92 T N -6.321 108.227 114.554 -0.010 0.000 2.906 92 T HA 0.543 4.892 4.350 -0.002 0.000 0.295 92 T C -2.477 172.131 174.700 -0.153 0.000 1.075 92 T CA -1.650 60.425 62.100 -0.041 0.000 1.005 92 T CB 1.838 70.663 68.868 -0.072 0.000 1.136 92 T HN -0.146 nan 8.240 nan 0.000 0.498 93 P HA -0.165 nan 4.420 nan 0.000 0.215 93 P C 1.446 178.016 177.300 -1.216 0.000 1.157 93 P CA 1.390 64.115 63.100 -0.625 0.000 0.874 93 P CB 0.140 31.612 31.700 -0.380 0.000 0.790 94 E N -0.300 119.497 120.200 -0.673 0.000 2.077 94 E HA -0.301 4.047 4.350 -0.002 0.000 0.193 94 E C 2.159 178.613 176.600 -0.244 0.000 0.989 94 E CA 1.184 57.336 56.400 -0.413 0.000 0.800 94 E CB -0.307 29.336 29.700 -0.096 0.000 0.746 94 E HN 0.060 nan 8.360 nan 0.000 0.452 95 Q N 0.438 120.125 119.800 -0.188 0.000 2.119 95 Q HA -0.060 4.279 4.340 -0.002 0.000 0.201 95 Q C 1.934 177.901 176.000 -0.054 0.000 0.972 95 Q CA 1.826 57.579 55.803 -0.082 0.000 0.847 95 Q CB -0.374 28.326 28.738 -0.064 0.000 0.903 95 Q HN 0.373 nan 8.270 nan 0.000 0.433 96 A N -0.209 122.538 122.820 -0.123 0.000 1.908 96 A HA -0.153 4.165 4.320 -0.002 0.000 0.218 96 A C 1.722 179.347 177.584 0.069 0.000 1.181 96 A CA 1.518 53.543 52.037 -0.020 0.000 0.627 96 A CB -0.920 18.043 19.000 -0.062 0.000 0.818 96 A HN 0.468 nan 8.150 nan 0.000 0.445 97 F N 0.023 120.001 119.950 0.045 0.000 2.069 97 F HA -0.129 4.399 4.527 0.002 0.000 0.298 97 F C 2.357 178.177 175.800 0.034 0.000 1.113 97 F CA 1.090 59.109 58.000 0.031 0.000 1.214 97 F CB -1.212 37.802 39.000 0.025 0.000 0.978 97 F HN 0.416 nan 8.300 nan 0.000 0.474 98 E N 0.254 120.579 120.200 0.208 0.000 2.051 98 E HA -0.216 4.133 4.350 -0.002 0.000 0.192 98 E C 1.950 178.614 176.600 0.105 0.000 0.991 98 E CA 1.409 57.887 56.400 0.130 0.000 0.799 98 E CB -0.077 29.675 29.700 0.087 0.000 0.748 98 E HN 0.301 nan 8.360 nan 0.000 0.449 99 N N 0.349 119.108 118.700 0.098 0.000 2.216 99 N HA -0.084 4.654 4.740 -0.002 0.000 0.183 99 N C 1.650 177.222 175.510 0.102 0.000 1.017 99 N CA 1.058 54.166 53.050 0.096 0.000 0.861 99 N CB -0.341 38.205 38.487 0.098 0.000 0.986 99 N HN 0.194 nan 8.380 nan 0.000 0.428 100 A N 1.307 124.194 122.820 0.110 0.000 1.883 100 A HA -0.026 4.293 4.320 -0.002 0.000 0.217 100 A C 2.387 180.023 177.584 0.087 0.000 1.186 100 A CA 2.014 54.109 52.037 0.097 0.000 0.624 100 A CB -0.873 18.192 19.000 0.108 0.000 0.822 100 A HN 0.304 nan 8.150 nan 0.000 0.444 101 A N -1.080 121.797 122.820 0.095 0.000 1.933 101 A HA -0.093 4.226 4.320 -0.002 0.000 0.218 101 A C 2.296 179.920 177.584 0.067 0.000 1.175 101 A CA 2.335 54.416 52.037 0.073 0.000 0.628 101 A CB -1.334 17.710 19.000 0.073 0.000 0.814 101 A HN 0.446 nan 8.150 nan 0.000 0.444 102 T N 0.059 114.658 114.554 0.075 0.000 2.652 102 T HA -0.183 4.166 4.350 -0.002 0.000 0.267 102 T C 2.007 176.754 174.700 0.077 0.000 1.039 102 T CA 2.396 64.540 62.100 0.074 0.000 1.153 102 T CB -0.831 68.085 68.868 0.079 0.000 0.863 102 T HN 0.707 nan 8.240 nan 0.000 0.428 103 V N -0.354 119.611 119.914 0.084 0.000 2.548 103 V HA -0.036 4.082 4.120 -0.002 0.000 0.249 103 V C 2.262 178.399 176.094 0.071 0.000 1.055 103 V CA 1.322 63.674 62.300 0.087 0.000 1.065 103 V CB -0.933 30.950 31.823 0.099 0.000 0.681 103 V HN 0.392 nan 8.190 nan 0.000 0.462 104 M N 0.082 119.718 119.600 0.061 0.000 2.099 104 M HA -0.078 4.400 4.480 -0.002 0.000 0.262 104 M C 2.628 178.954 176.300 0.043 0.000 1.067 104 M CA 2.026 57.355 55.300 0.047 0.000 1.124 104 M CB -0.478 32.145 32.600 0.039 0.000 1.353 104 M HN 0.262 nan 8.290 nan 0.000 0.410 105 R N 0.250 120.776 120.500 0.045 0.000 2.127 105 R HA -0.105 4.234 4.340 -0.002 0.000 0.238 105 R C 2.108 178.434 176.300 0.043 0.000 1.134 105 R CA 1.443 57.566 56.100 0.040 0.000 0.975 105 R CB -0.508 29.816 30.300 0.040 0.000 0.865 105 R HN 0.369 nan 8.270 nan 0.000 0.447 106 A N -0.308 122.544 122.820 0.053 0.000 2.168 106 A HA 0.118 4.436 4.320 -0.002 0.000 0.215 106 A C 1.499 179.114 177.584 0.051 0.000 1.152 106 A CA 1.285 53.357 52.037 0.057 0.000 0.716 106 A CB 0.100 19.145 19.000 0.075 0.000 0.794 106 A HN 0.499 nan 8.150 nan 0.000 0.465 107 G N -2.867 105.961 108.800 0.047 0.000 2.425 107 G HA2 0.267 4.225 3.960 -0.002 0.000 0.177 107 G HA3 0.267 4.225 3.960 -0.002 0.000 0.177 107 G C 0.358 175.283 174.900 0.041 0.000 0.999 107 G CA 0.006 45.131 45.100 0.041 0.000 0.723 107 G HN 1.279 nan 8.290 nan 0.000 0.491 108 A N 0.158 123.007 122.820 0.048 0.000 2.386 108 A HA 0.657 4.975 4.320 -0.002 0.000 0.248 108 A C 0.911 178.513 177.584 0.030 0.000 1.082 108 A CA 0.865 52.929 52.037 0.045 0.000 0.789 108 A CB 0.205 19.238 19.000 0.055 0.000 1.025 108 A HN 0.394 nan 8.150 nan 0.000 0.490 109 N N -0.317 118.396 118.700 0.021 0.000 2.356 109 N HA 0.262 5.000 4.740 -0.002 0.000 0.178 109 N C -0.011 175.503 175.510 0.006 0.000 1.075 109 N CA 0.388 53.444 53.050 0.008 0.000 0.889 109 N CB 0.331 38.817 38.487 -0.002 0.000 0.999 109 N HN 0.751 nan 8.380 nan 0.000 0.464 110 M N 0.808 120.416 119.600 0.014 0.000 2.471 110 M HA 0.310 4.788 4.480 -0.002 0.000 0.284 110 M C -2.035 174.277 176.300 0.019 0.000 1.203 110 M CA -0.871 54.435 55.300 0.010 0.000 0.915 110 M CB 1.839 34.440 32.600 0.002 0.000 1.734 110 M HN -0.167 nan 8.290 nan 0.000 0.485 111 V N 0.812 120.733 119.914 0.011 0.000 2.667 111 V HA 0.745 4.864 4.120 -0.002 0.000 0.308 111 V C -1.147 174.938 176.094 -0.015 0.000 1.048 111 V CA -0.646 61.659 62.300 0.008 0.000 0.928 111 V CB 1.757 33.583 31.823 0.005 0.000 1.004 111 V HN 0.973 nan 8.190 nan 0.000 0.444 112 K N 4.612 125.006 120.400 -0.010 0.000 2.244 112 K HA 0.794 5.113 4.320 -0.002 0.000 0.260 112 K C -0.881 175.664 176.600 -0.091 0.000 0.951 112 K CA -0.795 55.484 56.287 -0.013 0.000 0.826 112 K CB 1.612 34.143 32.500 0.052 0.000 1.108 112 K HN 0.974 nan 8.250 nan 0.000 0.433 113 I N -0.100 120.360 120.570 -0.183 0.000 2.647 113 I HA 0.474 4.642 4.170 -0.002 0.000 0.295 113 I C -0.979 175.013 176.117 -0.208 0.000 1.078 113 I CA -0.957 60.059 61.300 -0.473 0.000 1.048 113 I CB 2.279 39.746 38.000 -0.888 0.000 1.239 113 I HN 0.536 nan 8.210 nan 0.000 0.421 114 E N 3.591 123.742 120.200 -0.081 0.000 2.174 114 E HA 0.697 5.046 4.350 -0.002 0.000 0.282 114 E C 0.003 176.702 176.600 0.166 0.000 0.992 114 E CA -0.530 55.904 56.400 0.056 0.000 0.803 114 E CB 1.798 31.532 29.700 0.057 0.000 1.090 114 E HN 1.046 nan 8.360 nan 0.000 0.396 115 G N 1.190 110.056 108.800 0.109 0.000 2.351 115 G HA2 0.265 4.223 3.960 -0.002 0.000 0.353 115 G HA3 0.265 4.223 3.960 -0.002 0.000 0.353 115 G C -0.273 174.632 174.900 0.008 0.000 1.358 115 G CA -0.541 44.659 45.100 0.166 0.000 0.995 115 G HN 0.627 nan 8.290 nan 0.000 0.611 116 G N -0.993 107.853 108.800 0.076 0.000 3.271 116 G HA2 0.510 4.469 3.960 -0.002 0.000 0.174 116 G HA3 0.510 4.469 3.960 -0.002 0.000 0.174 116 G C 0.990 175.879 174.900 -0.018 0.000 1.385 116 G CA 1.086 46.215 45.100 0.047 0.000 0.979 116 G HN 0.969 nan 8.290 nan 0.000 0.610 117 E N 0.078 120.327 120.200 0.082 0.000 2.147 117 E HA -0.182 4.167 4.350 -0.002 0.000 0.199 117 E C 2.120 178.775 176.600 0.092 0.000 1.005 117 E CA 2.328 58.773 56.400 0.075 0.000 0.810 117 E CB -0.273 29.491 29.700 0.107 0.000 0.736 117 E HN 0.596 nan 8.360 nan 0.000 0.460 118 W N 0.102 121.429 121.300 0.044 0.000 2.468 118 W HA -0.110 4.549 4.660 -0.001 0.000 0.262 118 W C 0.856 177.405 176.519 0.049 0.000 1.241 118 W CA 0.460 57.829 57.345 0.040 0.000 1.232 118 W CB -0.633 28.849 29.460 0.036 0.000 1.124 118 W HN 0.081 nan 8.180 nan 0.000 0.597 119 L N 0.821 121.702 121.223 -0.571 0.000 2.558 119 L HA -0.056 4.283 4.340 -0.002 0.000 0.225 119 L C 2.512 179.242 176.870 -0.234 0.000 1.128 119 L CA -0.225 54.268 54.840 -0.579 0.000 0.868 119 L CB -0.331 41.311 42.059 -0.695 0.000 1.006 119 L HN -0.242 nan 8.230 nan 0.000 0.454 120 V N 0.713 120.554 119.914 -0.121 0.000 2.282 120 V HA -0.372 3.747 4.120 -0.002 0.000 0.249 120 V C 2.539 178.619 176.094 -0.023 0.000 1.057 120 V CA 2.454 64.723 62.300 -0.053 0.000 1.032 120 V CB -0.340 31.475 31.823 -0.013 0.000 0.645 120 V HN 0.594 nan 8.190 nan 0.000 0.447 121 E N -0.423 119.776 120.200 -0.000 0.000 2.077 121 E HA -0.228 4.121 4.350 -0.002 0.000 0.193 121 E C 2.171 178.796 176.600 0.043 0.000 0.989 121 E CA 1.894 58.313 56.400 0.031 0.000 0.800 121 E CB -0.213 29.516 29.700 0.049 0.000 0.746 121 E HN 0.631 nan 8.360 nan 0.000 0.452 122 T N 0.576 115.132 114.554 0.003 0.000 2.684 122 T HA -0.148 4.200 4.350 -0.002 0.000 0.267 122 T C 1.932 176.660 174.700 0.047 0.000 1.036 122 T CA 1.489 63.597 62.100 0.013 0.000 1.148 122 T CB -0.276 68.545 68.868 -0.078 0.000 0.863 122 T HN 0.046 nan 8.240 nan 0.000 0.436 123 V N 1.602 121.502 119.914 -0.022 0.000 2.287 123 V HA -0.218 3.901 4.120 -0.002 0.000 0.248 123 V C 2.668 178.773 176.094 0.020 0.000 1.053 123 V CA 1.994 64.284 62.300 -0.017 0.000 1.027 123 V CB -0.756 31.035 31.823 -0.054 0.000 0.646 123 V HN 0.387 nan 8.190 nan 0.000 0.447 124 Q N 0.100 119.915 119.800 0.024 0.000 2.061 124 Q HA -0.215 4.124 4.340 -0.002 0.000 0.204 124 Q C 2.055 178.080 176.000 0.043 0.000 0.984 124 Q CA 2.284 58.103 55.803 0.027 0.000 0.846 124 Q CB -0.432 28.322 28.738 0.027 0.000 0.902 124 Q HN 0.623 nan 8.270 nan 0.000 0.421 125 M N -0.714 118.946 119.600 0.099 0.000 2.132 125 M HA -0.097 4.381 4.480 -0.002 0.000 0.263 125 M C 2.141 178.471 176.300 0.049 0.000 1.065 125 M CA 1.098 56.467 55.300 0.115 0.000 1.122 125 M CB -0.282 32.520 32.600 0.337 0.000 1.365 125 M HN 0.215 nan 8.290 nan 0.000 0.411 126 L N 0.154 121.483 121.223 0.176 0.000 2.013 126 L HA -0.248 4.091 4.340 -0.002 0.000 0.212 126 L C 2.880 179.751 176.870 0.001 0.000 1.073 126 L CA 2.042 56.947 54.840 0.108 0.000 0.753 126 L CB -1.090 41.049 42.059 0.133 0.000 0.890 126 L HN 0.497 nan 8.230 nan 0.000 0.432 127 T N -3.523 111.032 114.554 0.002 0.000 2.746 127 T HA -0.210 4.139 4.350 -0.002 0.000 0.267 127 T C 1.590 176.267 174.700 -0.038 0.000 1.039 127 T CA 1.294 63.384 62.100 -0.017 0.000 1.142 127 T CB -0.422 68.439 68.868 -0.011 0.000 0.866 127 T HN 0.375 nan 8.240 nan 0.000 0.444 128 E N 1.318 121.488 120.200 -0.049 0.000 2.118 128 E HA -0.107 4.242 4.350 -0.002 0.000 0.195 128 E C 2.043 178.583 176.600 -0.100 0.000 0.992 128 E CA 0.940 57.298 56.400 -0.069 0.000 0.804 128 E CB -0.150 29.505 29.700 -0.076 0.000 0.741 128 E HN 0.533 nan 8.360 nan 0.000 0.458 129 R N -0.457 119.955 120.500 -0.145 0.000 2.449 129 R HA 0.264 4.603 4.340 -0.002 0.000 0.262 129 R C 0.494 176.735 176.300 -0.099 0.000 1.006 129 R CA 0.501 56.496 56.100 -0.174 0.000 1.104 129 R CB 0.597 30.686 30.300 -0.351 0.000 1.206 129 R HN 0.128 nan 8.270 nan 0.000 0.538 130 A N -0.709 122.072 122.820 -0.064 0.000 3.168 130 A HA -0.142 4.177 4.320 -0.002 0.000 0.249 130 A C 0.159 177.729 177.584 -0.023 0.000 1.280 130 A CA 0.565 52.579 52.037 -0.039 0.000 1.128 130 A CB -1.792 17.186 19.000 -0.037 0.000 1.160 130 A HN 0.107 nan 8.150 nan 0.000 0.900 131 V N 1.579 121.483 119.914 -0.017 0.000 2.328 131 V HA 0.459 4.577 4.120 -0.002 0.000 0.278 131 V C -2.197 173.896 176.094 -0.001 0.000 1.021 131 V CA -1.411 60.890 62.300 0.002 0.000 0.838 131 V CB 1.288 33.127 31.823 0.026 0.000 0.999 131 V HN 0.312 nan 8.190 nan 0.000 0.447 132 P HA 0.277 nan 4.420 nan 0.000 0.275 132 P C -0.765 176.529 177.300 -0.009 0.000 1.227 132 P CA -0.056 63.038 63.100 -0.010 0.000 0.781 132 P CB 0.968 32.660 31.700 -0.014 0.000 0.906 133 V N 2.874 122.779 119.914 -0.015 0.000 2.604 133 V HA 0.316 4.435 4.120 -0.002 0.000 0.305 133 V C -0.206 175.875 176.094 -0.021 0.000 1.043 133 V CA -0.532 61.753 62.300 -0.025 0.000 0.888 133 V CB 2.151 33.952 31.823 -0.038 0.000 0.995 133 V HN 0.688 nan 8.190 nan 0.000 0.429 134 C N 4.521 123.809 119.300 -0.020 0.000 2.281 134 C HA 0.820 5.279 4.460 -0.002 0.000 0.325 134 C C 1.022 176.005 174.990 -0.013 0.000 1.282 134 C CA -0.174 58.838 59.018 -0.009 0.000 1.640 134 C CB -0.348 27.393 27.740 0.002 0.000 2.288 134 C HN 1.094 nan 8.230 nan 0.000 0.507 135 G N 3.206 112.003 108.800 -0.005 0.000 2.616 135 G HA2 0.446 4.404 3.960 -0.002 0.000 0.268 135 G HA3 0.446 4.404 3.960 -0.002 0.000 0.268 135 G C -1.106 173.844 174.900 0.084 0.000 1.213 135 G CA -0.045 45.063 45.100 0.012 0.000 0.926 135 G HN 1.001 nan 8.290 nan 0.000 0.523 136 H N -0.476 118.586 119.070 -0.013 0.000 3.240 136 H HA 0.444 4.998 4.556 -0.003 0.000 0.329 136 H C -1.063 174.292 175.328 0.046 0.000 1.024 136 H CA -0.707 55.353 56.048 0.019 0.000 1.487 136 H CB 0.839 30.620 29.762 0.032 0.000 1.909 136 H HN 0.344 nan 8.280 nan 0.000 0.465 137 L N 4.108 125.516 121.223 0.309 0.000 2.279 137 L HA 0.689 5.027 4.340 -0.002 0.000 0.262 137 L C 0.889 177.876 176.870 0.195 0.000 1.019 137 L CA -0.019 54.940 54.840 0.199 0.000 0.823 137 L CB 2.021 44.147 42.059 0.111 0.000 1.358 137 L HN 0.968 nan 8.230 nan 0.000 0.432 138 G N 0.430 109.300 108.800 0.117 0.000 2.662 138 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.236 138 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.236 138 G C -0.802 174.111 174.900 0.021 0.000 1.212 138 G CA -0.352 44.776 45.100 0.047 0.000 0.968 138 G HN 0.546 nan 8.290 nan 0.000 0.576 139 L N 2.838 124.062 121.223 0.002 0.000 2.485 139 L HA 0.506 4.845 4.340 -0.002 0.000 0.279 139 L C 0.857 177.834 176.870 0.178 0.000 1.124 139 L CA 0.420 55.267 54.840 0.012 0.000 0.888 139 L CB 0.169 42.234 42.059 0.009 0.000 1.217 139 L HN 0.833 nan 8.230 nan 0.000 0.464 140 T N 1.923 116.640 114.554 0.272 0.000 2.801 140 T HA 0.345 4.694 4.350 -0.002 0.000 0.306 140 T C -1.958 172.897 174.700 0.258 0.000 1.020 140 T CA -1.915 60.245 62.100 0.099 0.000 0.948 140 T CB 1.325 70.230 68.868 0.063 0.000 0.962 140 T HN 0.349 nan 8.240 nan 0.000 0.465 141 P HA -0.084 nan 4.420 nan 0.000 0.222 141 P C 1.544 178.975 177.300 0.218 0.000 1.147 141 P CA 0.858 64.167 63.100 0.348 0.000 0.790 141 P CB 0.102 31.983 31.700 0.301 0.000 0.780 142 Q N -0.957 118.922 119.800 0.132 0.000 2.226 142 Q HA -0.069 4.270 4.340 -0.002 0.000 0.204 142 Q C 1.470 177.430 176.000 -0.068 0.000 0.975 142 Q CA 1.205 57.045 55.803 0.063 0.000 0.866 142 Q CB -0.485 28.368 28.738 0.192 0.000 0.915 142 Q HN 0.204 nan 8.270 nan 0.000 0.440 143 S N 0.123 115.752 115.700 -0.119 0.000 2.701 143 S HA 0.003 4.472 4.470 -0.002 0.000 0.220 143 S C 1.552 175.805 174.600 -0.579 0.000 0.954 143 S CA -0.114 57.803 58.200 -0.472 0.000 0.936 143 S CB 0.249 62.935 63.200 -0.857 0.000 0.777 143 S HN 0.251 nan 8.310 nan 0.000 0.518 144 V N 3.105 122.883 119.914 -0.226 0.000 2.370 144 V HA -0.276 3.843 4.120 -0.002 0.000 0.252 144 V C 1.764 177.702 176.094 -0.259 0.000 1.068 144 V CA 1.960 64.126 62.300 -0.225 0.000 1.061 144 V CB -0.418 31.186 31.823 -0.363 0.000 0.656 144 V HN 0.573 nan 8.190 nan 0.000 0.455 145 N N -0.188 118.348 118.700 -0.274 0.000 2.270 145 N HA -0.041 4.698 4.740 -0.002 0.000 0.181 145 N C 1.755 177.139 175.510 -0.210 0.000 1.016 145 N CA 1.592 54.511 53.050 -0.220 0.000 0.870 145 N CB -0.104 38.258 38.487 -0.208 0.000 0.979 145 N HN 0.425 nan 8.380 nan 0.000 0.431 146 I N 0.786 121.165 120.570 -0.320 0.000 2.202 146 I HA -0.184 3.985 4.170 -0.002 0.000 0.242 146 I C 1.825 177.854 176.117 -0.146 0.000 1.091 146 I CA 1.133 62.256 61.300 -0.295 0.000 1.368 146 I CB -1.041 36.672 38.000 -0.479 0.000 1.058 146 I HN -0.055 nan 8.210 nan 0.000 0.410 147 F N 1.095 120.994 119.950 -0.084 0.000 2.259 147 F HA 0.130 4.655 4.527 -0.003 0.000 0.298 147 F C 2.057 177.798 175.800 -0.099 0.000 1.088 147 F CA 0.767 58.718 58.000 -0.081 0.000 1.358 147 F CB -1.252 37.697 39.000 -0.084 0.000 1.040 147 F HN 0.309 nan 8.300 nan 0.000 0.505 148 G N -0.435 108.387 108.800 0.037 0.000 2.132 148 G HA2 0.190 4.149 3.960 -0.002 0.000 0.228 148 G HA3 0.190 4.149 3.960 -0.002 0.000 0.228 148 G C 0.478 175.335 174.900 -0.071 0.000 1.000 148 G CA 0.097 45.178 45.100 -0.033 0.000 0.693 148 G HN 1.102 nan 8.290 nan 0.000 0.515 149 G N -1.961 106.764 108.800 -0.125 0.000 2.369 149 G HA2 0.455 4.413 3.960 -0.002 0.000 0.293 149 G HA3 0.455 4.413 3.960 -0.002 0.000 0.293 149 G C -0.911 173.834 174.900 -0.259 0.000 1.301 149 G CA -0.404 44.547 45.100 -0.249 0.000 0.913 149 G HN 0.856 nan 8.290 nan 0.000 0.540 150 Y N 1.522 121.859 120.300 0.061 0.000 2.700 150 Y HA 0.576 5.124 4.550 -0.003 0.000 0.333 150 Y C 0.869 176.746 175.900 -0.039 0.000 1.036 150 Y CA -0.330 57.798 58.100 0.047 0.000 1.287 150 Y CB 1.037 39.538 38.460 0.069 0.000 1.132 150 Y HN 0.216 nan 8.280 nan 0.000 0.510 151 K N 1.500 121.886 120.400 -0.022 0.000 2.328 151 K HA 0.574 4.893 4.320 -0.002 0.000 0.246 151 K C -0.867 175.581 176.600 -0.254 0.000 0.955 151 K CA -1.134 55.067 56.287 -0.143 0.000 0.817 151 K CB 2.546 34.955 32.500 -0.152 0.000 1.208 151 K HN 0.178 nan 8.250 nan 0.000 0.432 152 V N 3.450 123.180 119.914 -0.307 0.000 2.572 152 V HA 0.008 4.127 4.120 -0.002 0.000 0.291 152 V C 0.070 176.003 176.094 -0.269 0.000 1.039 152 V CA 0.029 62.106 62.300 -0.372 0.000 1.055 152 V CB 0.855 32.374 31.823 -0.507 0.000 0.969 152 V HN 0.610 nan 8.190 nan 0.000 0.482 153 Q N 2.373 122.033 119.800 -0.232 0.000 2.297 153 Q HA 0.576 4.914 4.340 -0.002 0.000 0.268 153 Q C 0.967 176.905 176.000 -0.103 0.000 1.045 153 Q CA 0.064 55.756 55.803 -0.185 0.000 0.861 153 Q CB 1.739 30.354 28.738 -0.207 0.000 1.344 153 Q HN 1.056 nan 8.270 nan 0.000 0.452 154 G N 1.142 109.900 108.800 -0.069 0.000 2.141 154 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.242 154 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.242 154 G C 0.008 174.897 174.900 -0.019 0.000 0.982 154 G CA -0.085 44.996 45.100 -0.030 0.000 0.662 154 G HN 0.402 nan 8.290 nan 0.000 0.527 155 R N 0.373 120.855 120.500 -0.030 0.000 2.438 155 R HA 0.504 4.843 4.340 -0.002 0.000 0.287 155 R C 0.986 177.284 176.300 -0.004 0.000 1.077 155 R CA 0.789 56.881 56.100 -0.012 0.000 1.034 155 R CB 0.744 31.033 30.300 -0.019 0.000 0.993 155 R HN 1.536 nan 8.270 nan 0.000 0.459 156 G N 2.396 111.200 108.800 0.006 0.000 2.746 156 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.685 156 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.685 156 G C -0.196 174.710 174.900 0.010 0.000 1.350 156 G CA -0.406 44.698 45.100 0.008 0.000 0.837 156 G HN 0.589 nan 8.290 nan 0.000 0.564 157 D N -0.096 120.311 120.400 0.011 0.000 2.091 157 D HA -0.031 4.608 4.640 -0.002 0.000 0.199 157 D C 2.107 178.415 176.300 0.013 0.000 0.980 157 D CA 1.525 55.533 54.000 0.012 0.000 0.831 157 D CB -0.195 40.612 40.800 0.011 0.000 0.987 157 D HN 0.693 nan 8.370 nan 0.000 0.460 158 E N 0.381 120.588 120.200 0.012 0.000 2.110 158 E HA -0.162 4.186 4.350 -0.002 0.000 0.193 158 E C 1.881 178.492 176.600 0.017 0.000 0.988 158 E CA 1.117 57.526 56.400 0.015 0.000 0.804 158 E CB 0.045 29.753 29.700 0.014 0.000 0.745 158 E HN 0.188 nan 8.360 nan 0.000 0.458 159 A N 0.430 123.257 122.820 0.013 0.000 1.872 159 A HA 0.014 4.332 4.320 -0.002 0.000 0.214 159 A C 2.393 179.986 177.584 0.014 0.000 1.187 159 A CA 1.396 53.440 52.037 0.012 0.000 0.614 159 A CB -0.999 18.000 19.000 -0.001 0.000 0.826 159 A HN 0.429 nan 8.150 nan 0.000 0.442 160 G N -0.040 108.767 108.800 0.012 0.000 2.404 160 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.215 160 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.215 160 G C 1.078 175.989 174.900 0.018 0.000 1.174 160 G CA 1.202 46.310 45.100 0.014 0.000 0.780 160 G HN 0.422 nan 8.290 nan 0.000 0.537 161 D N 0.002 120.413 120.400 0.019 0.000 2.158 161 D HA -0.124 4.515 4.640 -0.002 0.000 0.197 161 D C 2.417 178.732 176.300 0.025 0.000 0.995 161 D CA 1.314 55.327 54.000 0.021 0.000 0.846 161 D CB -0.221 40.591 40.800 0.019 0.000 0.941 161 D HN 0.366 nan 8.370 nan 0.000 0.456 162 Q N 0.163 119.980 119.800 0.029 0.000 2.079 162 Q HA -0.005 4.334 4.340 -0.002 0.000 0.200 162 Q C 2.126 178.151 176.000 0.042 0.000 0.974 162 Q CA 0.882 56.707 55.803 0.038 0.000 0.840 162 Q CB -0.290 28.474 28.738 0.044 0.000 0.898 162 Q HN 0.287 nan 8.270 nan 0.000 0.430 163 L N -0.288 120.958 121.223 0.037 0.000 2.056 163 L HA -0.139 4.199 4.340 -0.002 0.000 0.207 163 L C 2.197 179.086 176.870 0.032 0.000 1.078 163 L CA 0.789 55.652 54.840 0.038 0.000 0.749 163 L CB -0.572 41.505 42.059 0.030 0.000 0.901 163 L HN 0.351 nan 8.230 nan 0.000 0.433 164 L N -0.361 120.877 121.223 0.026 0.000 1.989 164 L HA -0.241 4.097 4.340 -0.002 0.000 0.211 164 L C 2.770 179.654 176.870 0.024 0.000 1.071 164 L CA 2.158 57.012 54.840 0.022 0.000 0.749 164 L CB -0.836 41.234 42.059 0.019 0.000 0.890 164 L HN 0.157 nan 8.230 nan 0.000 0.431 165 S N -0.844 114.872 115.700 0.027 0.000 2.365 165 S HA -0.230 4.239 4.470 -0.002 0.000 0.225 165 S C 1.745 176.363 174.600 0.030 0.000 1.039 165 S CA 1.740 59.956 58.200 0.028 0.000 1.033 165 S CB -0.500 62.718 63.200 0.032 0.000 0.887 165 S HN 0.630 nan 8.310 nan 0.000 0.447 166 D N 1.147 121.569 120.400 0.037 0.000 2.144 166 D HA 0.037 4.675 4.640 -0.002 0.000 0.200 166 D C 2.237 178.552 176.300 0.025 0.000 0.978 166 D CA 1.254 55.276 54.000 0.038 0.000 0.833 166 D CB -0.693 40.139 40.800 0.055 0.000 0.961 166 D HN 0.494 nan 8.370 nan 0.000 0.470 167 A N 0.661 123.497 122.820 0.026 0.000 1.877 167 A HA -0.120 4.198 4.320 -0.002 0.000 0.216 167 A C 2.377 179.969 177.584 0.014 0.000 1.186 167 A CA 0.943 52.991 52.037 0.020 0.000 0.620 167 A CB -0.832 18.180 19.000 0.020 0.000 0.822 167 A HN 0.205 nan 8.150 nan 0.000 0.443 168 L N -0.773 120.459 121.223 0.015 0.000 2.083 168 L HA -0.194 4.145 4.340 -0.002 0.000 0.209 168 L C 3.070 179.946 176.870 0.010 0.000 1.083 168 L CA 1.019 55.867 54.840 0.012 0.000 0.752 168 L CB -0.506 41.562 42.059 0.014 0.000 0.899 168 L HN 0.447 nan 8.230 nan 0.000 0.433 169 A N 0.009 122.836 122.820 0.012 0.000 1.930 169 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 169 A C 2.238 179.821 177.584 -0.002 0.000 1.175 169 A CA 1.320 53.362 52.037 0.008 0.000 0.627 169 A CB -0.562 18.446 19.000 0.014 0.000 0.815 169 A HN 0.357 nan 8.150 nan 0.000 0.443 170 L N -0.980 120.239 121.223 -0.007 0.000 2.072 170 L HA -0.151 4.187 4.340 -0.002 0.000 0.205 170 L C 2.625 179.488 176.870 -0.012 0.000 1.079 170 L CA 1.614 56.442 54.840 -0.019 0.000 0.752 170 L CB -0.514 41.533 42.059 -0.021 0.000 0.906 170 L HN 0.590 nan 8.230 nan 0.000 0.436 171 E N 0.760 120.958 120.200 -0.003 0.000 2.058 171 E HA -0.279 4.069 4.350 -0.002 0.000 0.194 171 E C 2.181 178.780 176.600 -0.002 0.000 0.997 171 E CA 1.466 57.866 56.400 -0.001 0.000 0.801 171 E CB -0.022 29.681 29.700 0.004 0.000 0.746 171 E HN 0.449 nan 8.360 nan 0.000 0.450 172 A N 0.802 123.623 122.820 0.000 0.000 2.015 172 A HA 0.000 4.319 4.320 -0.002 0.000 0.219 172 A C 2.274 179.858 177.584 -0.001 0.000 1.163 172 A CA 1.468 53.506 52.037 0.001 0.000 0.646 172 A CB -0.492 18.511 19.000 0.005 0.000 0.806 172 A HN 0.406 nan 8.150 nan 0.000 0.448 173 A N -1.993 120.825 122.820 -0.004 0.000 2.168 173 A HA 0.382 4.700 4.320 -0.002 0.000 0.215 173 A C 1.769 179.349 177.584 -0.007 0.000 1.152 173 A CA 1.516 53.549 52.037 -0.006 0.000 0.716 173 A CB -0.585 18.407 19.000 -0.014 0.000 0.794 173 A HN 1.754 nan 8.150 nan 0.000 0.465 174 G N -2.685 106.110 108.800 -0.008 0.000 2.205 174 G HA2 0.217 4.175 3.960 -0.002 0.000 0.180 174 G HA3 0.217 4.175 3.960 -0.002 0.000 0.180 174 G C 0.354 175.246 174.900 -0.012 0.000 1.004 174 G CA 0.011 45.105 45.100 -0.009 0.000 0.670 174 G HN 1.428 nan 8.290 nan 0.000 0.496 175 A N 0.147 122.958 122.820 -0.015 0.000 2.511 175 A HA 0.585 4.903 4.320 -0.002 0.000 0.242 175 A C 1.098 178.677 177.584 -0.009 0.000 1.069 175 A CA 1.177 53.204 52.037 -0.016 0.000 0.763 175 A CB 0.283 19.271 19.000 -0.019 0.000 1.001 175 A HN 0.477 nan 8.150 nan 0.000 0.498 176 Q N 0.770 120.564 119.800 -0.010 0.000 2.384 176 Q HA 0.372 4.711 4.340 -0.002 0.000 0.207 176 Q C -0.488 175.513 176.000 0.001 0.000 0.904 176 Q CA 0.467 56.265 55.803 -0.009 0.000 0.933 176 Q CB 0.274 29.001 28.738 -0.018 0.000 1.077 176 Q HN 0.728 nan 8.270 nan 0.000 0.522 177 L N 0.322 121.550 121.223 0.008 0.000 2.469 177 L HA 0.518 4.857 4.340 -0.002 0.000 0.256 177 L C -1.703 175.177 176.870 0.016 0.000 1.006 177 L CA -1.127 53.729 54.840 0.026 0.000 0.832 177 L CB 2.290 44.369 42.059 0.035 0.000 1.421 177 L HN -0.072 nan 8.230 nan 0.000 0.410 178 L N 1.688 122.923 121.223 0.020 0.000 2.438 178 L HA 0.611 4.949 4.340 -0.002 0.000 0.270 178 L C -1.111 175.745 176.870 -0.023 0.000 0.972 178 L CA -0.317 54.525 54.840 0.004 0.000 0.831 178 L CB 2.049 44.113 42.059 0.008 0.000 1.273 178 L HN 0.225 nan 8.230 nan 0.000 0.405 179 V N 6.138 126.013 119.914 -0.065 0.000 2.465 179 V HA 0.406 4.525 4.120 -0.002 0.000 0.279 179 V C 0.034 176.054 176.094 -0.124 0.000 1.045 179 V CA -0.342 61.860 62.300 -0.163 0.000 0.938 179 V CB 1.378 32.978 31.823 -0.371 0.000 0.986 179 V HN 0.610 nan 8.190 nan 0.000 0.467 180 L N 4.729 125.888 121.223 -0.107 0.000 2.325 180 L HA 0.584 4.923 4.340 -0.002 0.000 0.281 180 L C -0.227 176.595 176.870 -0.080 0.000 1.004 180 L CA -0.266 54.544 54.840 -0.050 0.000 0.823 180 L CB 1.880 43.916 42.059 -0.039 0.000 1.236 180 L HN 0.707 nan 8.230 nan 0.000 0.415 181 E N 3.067 123.255 120.200 -0.019 0.000 2.191 181 E HA 0.272 4.620 4.350 -0.002 0.000 0.263 181 E C -0.786 175.789 176.600 -0.042 0.000 0.881 181 E CA -0.526 55.844 56.400 -0.049 0.000 0.757 181 E CB 1.350 31.100 29.700 0.083 0.000 1.147 181 E HN 0.773 nan 8.360 nan 0.000 0.414 182 C N 3.475 122.733 119.300 -0.070 0.000 3.004 182 C HA -0.113 4.346 4.460 -0.002 0.000 0.267 182 C C 0.189 175.138 174.990 -0.069 0.000 1.211 182 C CA 0.580 59.582 59.018 -0.026 0.000 2.485 182 C CB -3.236 24.430 27.740 -0.123 0.000 1.539 182 C HN 0.491 nan 8.230 nan 0.000 0.462 183 V N -1.387 118.536 119.914 0.015 0.000 2.962 183 V HA 0.913 5.032 4.120 -0.002 0.000 0.313 183 V C -2.499 173.622 176.094 0.044 0.000 1.099 183 V CA -2.615 59.682 62.300 -0.004 0.000 0.971 183 V CB 1.912 33.729 31.823 -0.010 0.000 1.028 183 V HN 0.108 nan 8.190 nan 0.000 0.430 184 P HA 0.123 nan 4.420 nan 0.000 0.265 184 P C 1.164 178.462 177.300 -0.003 0.000 1.187 184 P CA 0.155 63.274 63.100 0.033 0.000 0.766 184 P CB 0.719 32.454 31.700 0.058 0.000 0.820 185 V N 2.801 122.670 119.914 -0.076 0.000 2.324 185 V HA -0.270 3.848 4.120 -0.002 0.000 0.250 185 V C 2.232 178.335 176.094 0.016 0.000 1.060 185 V CA 2.098 64.365 62.300 -0.055 0.000 1.042 185 V CB -1.102 30.671 31.823 -0.085 0.000 0.650 185 V HN 0.629 nan 8.190 nan 0.000 0.450 186 E N 0.379 120.618 120.200 0.065 0.000 2.077 186 E HA -0.237 4.112 4.350 -0.002 0.000 0.193 186 E C 2.192 178.812 176.600 0.033 0.000 0.989 186 E CA 1.208 57.642 56.400 0.058 0.000 0.800 186 E CB -0.739 29.006 29.700 0.076 0.000 0.746 186 E HN 0.509 nan 8.360 nan 0.000 0.452 187 L N 1.467 122.707 121.223 0.029 0.000 2.046 187 L HA -0.008 4.331 4.340 -0.002 0.000 0.208 187 L C 2.421 179.296 176.870 0.008 0.000 1.077 187 L CA 2.051 56.902 54.840 0.017 0.000 0.747 187 L CB -0.906 41.162 42.059 0.015 0.000 0.896 187 L HN 0.121 nan 8.230 nan 0.000 0.432 188 A N -0.613 122.207 122.820 -0.001 0.000 1.940 188 A HA -0.279 4.040 4.320 -0.002 0.000 0.219 188 A C 2.467 180.044 177.584 -0.012 0.000 1.176 188 A CA 2.070 54.098 52.037 -0.014 0.000 0.631 188 A CB -0.620 18.362 19.000 -0.030 0.000 0.814 188 A HN 0.537 nan 8.150 nan 0.000 0.446 189 K N -0.589 119.809 120.400 -0.004 0.000 2.031 189 K HA -0.107 4.212 4.320 -0.002 0.000 0.205 189 K C 2.292 178.894 176.600 0.003 0.000 1.049 189 K CA 1.023 57.309 56.287 -0.002 0.000 0.939 189 K CB -0.212 32.291 32.500 0.005 0.000 0.717 189 K HN 0.405 nan 8.250 nan 0.000 0.438 190 R N 0.507 121.012 120.500 0.008 0.000 2.112 190 R HA -0.159 4.179 4.340 -0.002 0.000 0.242 190 R C 2.390 178.695 176.300 0.008 0.000 1.137 190 R CA 2.190 58.295 56.100 0.010 0.000 0.944 190 R CB -0.481 29.827 30.300 0.013 0.000 0.857 190 R HN 0.275 nan 8.270 nan 0.000 0.435 191 I N -0.194 120.380 120.570 0.007 0.000 2.226 191 I HA -0.260 3.908 4.170 -0.002 0.000 0.245 191 I C 2.211 178.331 176.117 0.005 0.000 1.100 191 I CA 1.358 62.662 61.300 0.007 0.000 1.374 191 I CB -0.326 37.678 38.000 0.006 0.000 1.057 191 I HN 0.221 nan 8.210 nan 0.000 0.413 192 T N 0.147 114.700 114.554 -0.000 0.000 2.746 192 T HA -0.175 4.173 4.350 -0.002 0.000 0.267 192 T C 1.723 176.427 174.700 0.007 0.000 1.039 192 T CA 1.396 63.495 62.100 -0.001 0.000 1.142 192 T CB -0.219 68.642 68.868 -0.012 0.000 0.866 192 T HN 0.421 nan 8.240 nan 0.000 0.444 193 E N 0.852 121.056 120.200 0.006 0.000 2.152 193 E HA 0.047 4.396 4.350 -0.002 0.000 0.192 193 E C 2.437 179.043 176.600 0.010 0.000 0.983 193 E CA 0.768 57.174 56.400 0.009 0.000 0.818 193 E CB -0.112 29.593 29.700 0.008 0.000 0.758 193 E HN 0.457 nan 8.360 nan 0.000 0.467 194 A N 0.769 123.595 122.820 0.010 0.000 1.970 194 A HA -0.011 4.308 4.320 -0.002 0.000 0.216 194 A C 0.950 178.541 177.584 0.012 0.000 1.170 194 A CA 0.433 52.477 52.037 0.011 0.000 0.645 194 A CB -0.001 19.006 19.000 0.011 0.000 0.816 194 A HN 0.038 nan 8.150 nan 0.000 0.447 195 L N -0.811 120.419 121.223 0.013 0.000 2.326 195 L HA 0.475 4.814 4.340 -0.002 0.000 0.278 195 L C 1.470 178.351 176.870 0.017 0.000 1.092 195 L CA 0.529 55.377 54.840 0.014 0.000 0.810 195 L CB 1.222 43.290 42.059 0.015 0.000 1.153 195 L HN 0.219 nan 8.230 nan 0.000 0.439 196 A N 4.667 127.497 122.820 0.016 0.000 1.970 196 A HA 0.086 4.404 4.320 -0.002 0.000 0.216 196 A C 0.958 178.556 177.584 0.023 0.000 1.170 196 A CA 0.450 52.497 52.037 0.017 0.000 0.645 196 A CB -0.726 18.281 19.000 0.012 0.000 0.816 196 A HN 0.689 nan 8.150 nan 0.000 0.447 197 I N -2.239 118.344 120.570 0.022 0.000 2.823 197 I HA 0.387 4.556 4.170 -0.002 0.000 0.290 197 I C -2.773 173.374 176.117 0.050 0.000 1.091 197 I CA -2.384 58.933 61.300 0.028 0.000 1.365 197 I CB 0.291 38.302 38.000 0.019 0.000 1.427 197 I HN -0.123 nan 8.210 nan 0.000 0.583 198 P HA 0.134 nan 4.420 nan 0.000 0.271 198 P C -0.780 176.579 177.300 0.099 0.000 1.216 198 P CA -0.112 63.071 63.100 0.138 0.000 0.771 198 P CB 0.883 32.745 31.700 0.270 0.000 0.864 199 V N 5.594 125.543 119.914 0.058 0.000 2.370 199 V HA 0.337 4.456 4.120 -0.002 0.000 0.283 199 V C 0.435 176.500 176.094 -0.048 0.000 1.023 199 V CA -0.414 61.889 62.300 0.006 0.000 0.857 199 V CB 1.023 32.840 31.823 -0.011 0.000 0.985 199 V HN 0.400 nan 8.190 nan 0.000 0.443 200 I N 4.163 124.700 120.570 -0.056 0.000 2.321 200 I HA 0.578 4.746 4.170 -0.002 0.000 0.291 200 I C 0.879 176.920 176.117 -0.127 0.000 0.998 200 I CA -0.036 61.193 61.300 -0.117 0.000 1.227 200 I CB 1.587 39.558 38.000 -0.048 0.000 1.368 200 I HN 0.715 nan 8.210 nan 0.000 0.466 201 G N 6.538 115.250 108.800 -0.147 0.000 2.389 201 G HA2 0.720 4.679 3.960 -0.002 0.000 0.328 201 G HA3 0.720 4.679 3.960 -0.002 0.000 0.328 201 G C -1.107 173.698 174.900 -0.158 0.000 1.133 201 G CA -0.461 44.553 45.100 -0.144 0.000 0.891 201 G HN 0.614 nan 8.290 nan 0.000 0.485 202 I N 0.767 121.206 120.570 -0.218 0.000 2.534 202 I HA 0.502 4.671 4.170 -0.002 0.000 0.286 202 I C 0.717 176.520 176.117 -0.523 0.000 1.094 202 I CA 0.230 61.320 61.300 -0.351 0.000 1.055 202 I CB 1.260 39.040 38.000 -0.366 0.000 1.225 202 I HN 1.114 nan 8.210 nan 0.000 0.435 203 G N 4.726 113.243 108.800 -0.471 0.000 2.153 203 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.252 203 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.252 203 G C 0.528 175.438 174.900 0.018 0.000 0.994 203 G CA 0.454 45.451 45.100 -0.172 0.000 0.698 203 G HN 1.222 nan 8.290 nan 0.000 0.521 204 A N -0.616 122.151 122.820 -0.088 0.000 2.470 204 A HA 0.731 5.049 4.320 -0.002 0.000 0.251 204 A C 1.876 179.402 177.584 -0.097 0.000 1.245 204 A CA 1.371 53.369 52.037 -0.064 0.000 0.932 204 A CB 0.005 18.958 19.000 -0.079 0.000 1.037 204 A HN 2.558 nan 8.150 nan 0.000 0.522 205 G N 0.902 109.620 108.800 -0.137 0.000 2.760 205 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.246 205 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.246 205 G C 0.015 174.823 174.900 -0.153 0.000 1.359 205 G CA -0.024 44.985 45.100 -0.151 0.000 0.861 205 G HN 1.036 nan 8.290 nan 0.000 0.541 206 N N -0.417 118.204 118.700 -0.132 0.000 2.313 206 N HA 0.123 4.862 4.740 -0.002 0.000 0.207 206 N C 1.721 177.176 175.510 -0.092 0.000 1.141 206 N CA 1.422 54.397 53.050 -0.124 0.000 0.830 206 N CB 0.183 38.609 38.487 -0.102 0.000 1.008 206 N HN 1.487 nan 8.380 nan 0.000 0.481 207 V N -3.369 116.497 119.914 -0.080 0.000 3.649 207 V HA 0.185 4.304 4.120 -0.002 0.000 0.275 207 V C 0.827 176.882 176.094 -0.065 0.000 1.281 207 V CA 0.369 62.635 62.300 -0.056 0.000 1.143 207 V CB -1.334 30.468 31.823 -0.035 0.000 0.892 207 V HN 0.312 nan 8.190 nan 0.000 0.441 208 T N -2.273 112.224 114.554 -0.094 0.000 2.847 208 T HA 0.275 4.623 4.350 -0.002 0.000 0.279 208 T C 0.592 175.207 174.700 -0.142 0.000 0.984 208 T CA 0.087 62.123 62.100 -0.107 0.000 0.988 208 T CB 1.244 70.036 68.868 -0.127 0.000 1.040 208 T HN 0.263 nan 8.240 nan 0.000 0.528 209 D N 0.513 120.826 120.400 -0.145 0.000 2.234 209 D HA 0.169 4.807 4.640 -0.002 0.000 0.205 209 D C 1.091 177.062 176.300 -0.547 0.000 0.962 209 D CA 0.962 54.865 54.000 -0.161 0.000 0.855 209 D CB -0.041 40.774 40.800 0.026 0.000 0.951 209 D HN 0.788 nan 8.370 nan 0.000 0.500 210 G N -0.754 107.618 108.800 -0.714 0.000 2.827 210 G HA2 0.478 4.436 3.960 -0.002 0.000 0.296 210 G HA3 0.478 4.436 3.960 -0.002 0.000 0.296 210 G C -1.414 173.203 174.900 -0.472 0.000 1.362 210 G CA -0.460 44.021 45.100 -1.032 0.000 0.809 210 G HN -0.226 nan 8.290 nan 0.000 0.522 211 Q N -0.750 118.847 119.800 -0.338 0.000 2.421 211 Q HA 0.640 4.979 4.340 -0.002 0.000 0.280 211 Q C -1.331 174.692 176.000 0.037 0.000 1.085 211 Q CA -0.594 55.158 55.803 -0.086 0.000 0.807 211 Q CB 3.084 31.855 28.738 0.055 0.000 1.405 211 Q HN 0.615 nan 8.270 nan 0.000 0.419 212 I N 1.118 121.728 120.570 0.066 0.000 2.828 212 I HA 0.593 4.762 4.170 -0.002 0.000 0.302 212 I C -1.657 174.502 176.117 0.071 0.000 1.101 212 I CA -0.830 60.519 61.300 0.082 0.000 1.031 212 I CB 1.909 39.914 38.000 0.007 0.000 1.231 212 I HN 0.499 nan 8.210 nan 0.000 0.427 213 L N 5.738 126.959 121.223 -0.004 0.000 2.469 213 L HA 0.471 4.809 4.340 -0.002 0.000 0.256 213 L C -1.054 175.768 176.870 -0.079 0.000 1.006 213 L CA -1.100 53.711 54.840 -0.048 0.000 0.832 213 L CB 2.259 44.178 42.059 -0.233 0.000 1.421 213 L HN 0.187 nan 8.230 nan 0.000 0.410 214 V N 2.385 122.297 119.914 -0.003 0.000 2.521 214 V HA -0.033 4.085 4.120 -0.002 0.000 0.286 214 V C 1.245 177.286 176.094 -0.089 0.000 1.034 214 V CA -0.019 62.306 62.300 0.041 0.000 1.045 214 V CB 1.121 33.020 31.823 0.127 0.000 0.974 214 V HN 0.907 nan 8.190 nan 0.000 0.480 215 M N 2.694 122.247 119.600 -0.079 0.000 2.213 215 M HA -0.140 4.339 4.480 -0.002 0.000 0.263 215 M C 1.604 177.751 176.300 -0.255 0.000 1.062 215 M CA 2.003 57.164 55.300 -0.232 0.000 1.105 215 M CB -0.788 31.841 32.600 0.049 0.000 1.385 215 M HN 0.656 nan 8.290 nan 0.000 0.417 216 H N 1.139 120.159 119.070 -0.083 0.000 2.421 216 H HA -0.067 4.487 4.556 -0.003 0.000 0.298 216 H C 1.575 176.842 175.328 -0.102 0.000 1.087 216 H CA 1.930 57.934 56.048 -0.073 0.000 1.330 216 H CB -0.374 29.369 29.762 -0.031 0.000 1.388 216 H HN 0.501 nan 8.280 nan 0.000 0.526 217 D N 0.055 120.437 120.400 -0.030 0.000 2.103 217 D HA -0.037 4.602 4.640 -0.002 0.000 0.199 217 D C 2.281 178.450 176.300 -0.218 0.000 0.978 217 D CA 1.226 55.166 54.000 -0.099 0.000 0.829 217 D CB -0.434 40.307 40.800 -0.099 0.000 0.981 217 D HN 0.400 nan 8.370 nan 0.000 0.464 218 A N -0.138 122.418 122.820 -0.440 0.000 1.969 218 A HA -0.070 4.248 4.320 -0.002 0.000 0.218 218 A C 1.249 178.467 177.584 -0.610 0.000 1.169 218 A CA 0.842 52.447 52.037 -0.720 0.000 0.635 218 A CB -0.497 17.633 19.000 -1.450 0.000 0.810 218 A HN 0.251 nan 8.150 nan 0.000 0.445 219 F N -1.305 118.640 119.950 -0.008 0.000 2.850 219 F HA 0.446 4.971 4.527 -0.003 0.000 0.329 219 F C 1.381 177.200 175.800 0.031 0.000 1.182 219 F CA 0.282 58.303 58.000 0.035 0.000 1.270 219 F CB 0.664 39.704 39.000 0.066 0.000 0.979 219 F HN 0.281 nan 8.300 nan 0.000 0.506 220 G N 0.765 109.616 108.800 0.086 0.000 2.137 220 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.237 220 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.237 220 G C 0.637 175.579 174.900 0.070 0.000 1.002 220 G CA 0.613 45.757 45.100 0.072 0.000 0.702 220 G HN 0.490 nan 8.290 nan 0.000 0.515 221 I N -0.459 120.154 120.570 0.073 0.000 2.947 221 I HA 0.023 4.192 4.170 -0.002 0.000 0.263 221 I C 2.736 178.901 176.117 0.081 0.000 1.130 221 I CA 1.342 62.702 61.300 0.099 0.000 1.448 221 I CB -0.522 37.563 38.000 0.142 0.000 1.222 221 I HN 0.108 nan 8.210 nan 0.000 0.453 222 T N 0.774 115.372 114.554 0.073 0.000 2.699 222 T HA -0.016 4.333 4.350 -0.002 0.000 0.268 222 T C 1.059 175.763 174.700 0.007 0.000 1.036 222 T CA 1.543 63.664 62.100 0.035 0.000 1.147 222 T CB -0.521 68.359 68.868 0.020 0.000 0.862 222 T HN 0.683 nan 8.240 nan 0.000 0.446 223 G N -0.437 108.361 108.800 -0.004 0.000 2.472 223 G HA2 0.074 4.033 3.960 -0.002 0.000 0.205 223 G HA3 0.074 4.033 3.960 -0.002 0.000 0.205 223 G C 0.756 175.626 174.900 -0.050 0.000 1.270 223 G CA -0.110 44.971 45.100 -0.032 0.000 0.974 223 G HN 0.452 nan 8.290 nan 0.000 0.542 224 G N -1.049 107.688 108.800 -0.105 0.000 2.443 224 G HA2 0.126 4.085 3.960 -0.002 0.000 0.219 224 G HA3 0.126 4.085 3.960 -0.002 0.000 0.219 224 G C 0.706 175.603 174.900 -0.006 0.000 1.131 224 G CA 1.298 46.336 45.100 -0.103 0.000 0.775 224 G HN 0.868 nan 8.290 nan 0.000 0.547 225 H N 0.399 119.446 119.070 -0.037 0.000 2.821 225 H HA 0.422 4.976 4.556 -0.003 0.000 0.262 225 H C 0.093 175.379 175.328 -0.070 0.000 1.402 225 H CA -0.868 55.152 56.048 -0.047 0.000 1.293 225 H CB 0.243 29.985 29.762 -0.033 0.000 1.533 225 H HN 0.318 nan 8.280 nan 0.000 0.528 226 I N -0.585 120.001 120.570 0.026 0.000 2.863 226 I HA 0.601 4.769 4.170 -0.002 0.000 0.311 226 I C -2.500 173.515 176.117 -0.170 0.000 1.026 226 I CA -3.043 58.209 61.300 -0.079 0.000 1.077 226 I CB 1.218 39.159 38.000 -0.098 0.000 1.262 226 I HN 0.115 nan 8.210 nan 0.000 0.461 227 P HA 0.055 nan 4.420 nan 0.000 0.268 227 P C 0.350 177.364 177.300 -0.476 0.000 1.208 227 P CA -0.313 62.448 63.100 -0.565 0.000 0.777 227 P CB 0.632 31.535 31.700 -1.329 0.000 0.875 228 K N 1.701 121.929 120.400 -0.286 0.000 2.089 228 K HA -0.213 4.106 4.320 -0.002 0.000 0.210 228 K C 1.512 178.063 176.600 -0.082 0.000 1.048 228 K CA 1.840 58.053 56.287 -0.124 0.000 0.926 228 K CB -0.454 32.059 32.500 0.021 0.000 0.714 228 K HN 0.564 nan 8.250 nan 0.000 0.448 229 F N -0.623 119.364 119.950 0.061 0.000 2.811 229 F HA 0.366 4.892 4.527 -0.002 0.000 0.301 229 F C 0.421 176.286 175.800 0.110 0.000 1.151 229 F CA -0.562 57.467 58.000 0.047 0.000 1.412 229 F CB -0.581 38.442 39.000 0.038 0.000 1.113 229 F HN -0.104 nan 8.300 nan 0.000 0.579 230 A N 1.156 123.989 122.820 0.022 0.000 2.282 230 A HA 0.655 4.973 4.320 -0.002 0.000 0.319 230 A C -0.390 177.157 177.584 -0.062 0.000 1.121 230 A CA -0.799 51.255 52.037 0.029 0.000 0.836 230 A CB 0.822 19.731 19.000 -0.151 0.000 1.146 230 A HN 0.372 nan 8.150 nan 0.000 0.494 231 K N 0.764 120.995 120.400 -0.281 0.000 2.427 231 K HA 0.280 4.599 4.320 -0.002 0.000 0.252 231 K C -1.119 175.152 176.600 -0.547 0.000 0.931 231 K CA -0.646 55.348 56.287 -0.488 0.000 0.793 231 K CB 1.167 33.079 32.500 -0.981 0.000 1.211 231 K HN 0.670 nan 8.250 nan 0.000 0.426 232 N N 4.561 123.040 118.700 -0.369 0.000 2.448 232 N HA 0.097 4.836 4.740 -0.002 0.000 0.250 232 N C -0.239 175.120 175.510 -0.252 0.000 1.136 232 N CA -0.132 52.779 53.050 -0.231 0.000 0.953 232 N CB -0.044 38.376 38.487 -0.113 0.000 1.251 232 N HN 0.556 nan 8.380 nan 0.000 0.502 233 F N 1.962 121.871 119.950 -0.069 0.000 2.456 233 F HA 0.005 4.531 4.527 -0.002 0.000 0.298 233 F C 1.791 177.657 175.800 0.110 0.000 1.104 233 F CA 0.085 58.107 58.000 0.037 0.000 1.435 233 F CB 0.081 39.150 39.000 0.114 0.000 1.078 233 F HN 0.429 nan 8.300 nan 0.000 0.546 234 L N 0.530 121.927 121.223 0.290 0.000 2.093 234 L HA -0.047 4.291 4.340 -0.002 0.000 0.208 234 L C 2.425 179.365 176.870 0.117 0.000 1.085 234 L CA 1.680 56.646 54.840 0.209 0.000 0.755 234 L CB -1.041 41.142 42.059 0.207 0.000 0.904 234 L HN 0.048 nan 8.230 nan 0.000 0.435 235 A N -0.434 122.429 122.820 0.072 0.000 1.948 235 A HA -0.212 4.107 4.320 -0.002 0.000 0.220 235 A C 2.164 179.772 177.584 0.041 0.000 1.177 235 A CA 2.195 54.255 52.037 0.038 0.000 0.636 235 A CB -0.995 18.007 19.000 0.003 0.000 0.815 235 A HN 0.559 nan 8.150 nan 0.000 0.449 236 E N -1.077 119.154 120.200 0.052 0.000 2.481 236 E HA 0.227 4.575 4.350 -0.002 0.000 0.198 236 E C 1.387 178.030 176.600 0.072 0.000 1.027 236 E CA 1.024 57.456 56.400 0.053 0.000 0.900 236 E CB -0.774 28.952 29.700 0.044 0.000 0.993 236 E HN 0.847 nan 8.360 nan 0.000 0.482 237 T N -6.255 108.352 114.554 0.089 0.000 2.955 237 T HA 0.454 4.803 4.350 -0.002 0.000 0.251 237 T C 2.035 176.772 174.700 0.062 0.000 1.002 237 T CA 1.112 63.262 62.100 0.083 0.000 0.970 237 T CB 0.790 69.724 68.868 0.111 0.000 1.091 237 T HN 1.290 nan 8.240 nan 0.000 0.495 238 G N 2.326 111.163 108.800 0.062 0.000 2.383 238 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.229 238 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.229 238 G C -0.183 174.743 174.900 0.043 0.000 1.089 238 G CA 0.431 45.559 45.100 0.046 0.000 0.640 238 G HN 1.047 nan 8.290 nan 0.000 0.510 239 D N -0.875 119.550 120.400 0.041 0.000 2.645 239 D HA 0.675 5.313 4.640 -0.002 0.000 0.228 239 D C 1.135 177.446 176.300 0.018 0.000 1.148 239 D CA -0.756 53.259 54.000 0.026 0.000 0.860 239 D CB 1.032 41.836 40.800 0.005 0.000 1.548 239 D HN 0.078 nan 8.370 nan 0.000 0.460 240 I N 0.266 120.838 120.570 0.002 0.000 2.252 240 I HA -0.173 3.995 4.170 -0.002 0.000 0.245 240 I C 2.401 178.434 176.117 -0.141 0.000 1.102 240 I CA 0.729 62.005 61.300 -0.040 0.000 1.385 240 I CB -0.221 37.782 38.000 0.006 0.000 1.064 240 I HN 0.388 nan 8.210 nan 0.000 0.414 241 R N 0.770 121.212 120.500 -0.097 0.000 2.081 241 R HA -0.139 4.200 4.340 -0.002 0.000 0.235 241 R C 2.465 178.720 176.300 -0.076 0.000 1.131 241 R CA 1.553 57.596 56.100 -0.095 0.000 0.960 241 R CB -0.551 29.708 30.300 -0.068 0.000 0.856 241 R HN 0.363 nan 8.270 nan 0.000 0.436 242 A N 1.166 123.963 122.820 -0.038 0.000 1.972 242 A HA -0.116 4.203 4.320 -0.002 0.000 0.219 242 A C 2.348 179.941 177.584 0.016 0.000 1.169 242 A CA 1.649 53.683 52.037 -0.006 0.000 0.635 242 A CB -0.606 18.403 19.000 0.016 0.000 0.810 242 A HN 0.414 nan 8.150 nan 0.000 0.446 243 A N -0.483 122.348 122.820 0.018 0.000 1.877 243 A HA -0.013 4.305 4.320 -0.002 0.000 0.216 243 A C 2.228 179.821 177.584 0.016 0.000 1.186 243 A CA 1.779 53.883 52.037 0.112 0.000 0.620 243 A CB -1.002 18.128 19.000 0.215 0.000 0.822 243 A HN 0.388 nan 8.150 nan 0.000 0.443 244 V N 0.211 119.967 119.914 -0.262 0.000 2.287 244 V HA -0.313 3.806 4.120 -0.002 0.000 0.248 244 V C 2.667 178.717 176.094 -0.074 0.000 1.053 244 V CA 2.396 64.552 62.300 -0.241 0.000 1.027 244 V CB -0.853 30.811 31.823 -0.265 0.000 0.646 244 V HN 0.538 nan 8.190 nan 0.000 0.447 245 R N -0.519 119.941 120.500 -0.066 0.000 2.096 245 R HA -0.210 4.129 4.340 -0.002 0.000 0.235 245 R C 2.380 178.648 176.300 -0.054 0.000 1.127 245 R CA 1.552 57.621 56.100 -0.053 0.000 0.968 245 R CB -0.319 29.961 30.300 -0.032 0.000 0.861 245 R HN 0.440 nan 8.270 nan 0.000 0.440 246 Q N 0.093 119.882 119.800 -0.019 0.000 2.079 246 Q HA -0.190 4.149 4.340 -0.002 0.000 0.200 246 Q C 1.744 177.677 176.000 -0.110 0.000 0.974 246 Q CA 1.504 57.321 55.803 0.023 0.000 0.840 246 Q CB -0.387 28.457 28.738 0.176 0.000 0.898 246 Q HN 0.374 nan 8.270 nan 0.000 0.430 247 Y N 0.190 120.136 120.300 -0.590 0.000 2.097 247 Y HA -0.244 4.304 4.550 -0.003 0.000 0.282 247 Y C 1.853 177.516 175.900 -0.396 0.000 1.152 247 Y CA 2.151 59.633 58.100 -1.029 0.000 1.136 247 Y CB -0.464 37.303 38.460 -1.156 0.000 0.975 247 Y HN 0.148 nan 8.280 nan 0.000 0.498 248 M N -0.001 119.328 119.600 -0.452 0.000 2.080 248 M HA -0.251 4.228 4.480 -0.002 0.000 0.260 248 M C 2.479 178.625 176.300 -0.257 0.000 1.068 248 M CA 2.096 57.155 55.300 -0.402 0.000 1.109 248 M CB -0.652 31.817 32.600 -0.218 0.000 1.342 248 M HN 0.417 nan 8.290 nan 0.000 0.405 249 A N 0.038 122.766 122.820 -0.153 0.000 1.902 249 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 249 A C 1.954 179.512 177.584 -0.044 0.000 1.181 249 A CA 1.744 53.734 52.037 -0.078 0.000 0.623 249 A CB -0.663 18.318 19.000 -0.030 0.000 0.818 249 A HN 0.550 nan 8.150 nan 0.000 0.443 250 E N -0.430 119.768 120.200 -0.003 0.000 2.152 250 E HA -0.060 4.288 4.350 -0.002 0.000 0.192 250 E C 1.959 178.613 176.600 0.091 0.000 0.983 250 E CA 0.872 57.337 56.400 0.108 0.000 0.818 250 E CB -0.173 29.701 29.700 0.289 0.000 0.758 250 E HN 0.396 nan 8.360 nan 0.000 0.467 251 V N 1.596 121.498 119.914 -0.020 0.000 2.255 251 V HA -0.294 3.825 4.120 -0.002 0.000 0.247 251 V C 2.377 178.415 176.094 -0.092 0.000 1.051 251 V CA 2.168 64.424 62.300 -0.074 0.000 1.018 251 V CB -0.418 31.237 31.823 -0.279 0.000 0.641 251 V HN 0.294 nan 8.190 nan 0.000 0.445 252 E N 0.508 120.640 120.200 -0.114 0.000 2.110 252 E HA -0.208 4.140 4.350 -0.002 0.000 0.193 252 E C 2.227 178.790 176.600 -0.061 0.000 0.988 252 E CA 1.520 57.860 56.400 -0.101 0.000 0.804 252 E CB -0.120 29.512 29.700 -0.113 0.000 0.745 252 E HN 0.736 nan 8.360 nan 0.000 0.458 253 S N -1.104 114.577 115.700 -0.033 0.000 2.522 253 S HA 0.081 4.549 4.470 -0.002 0.000 0.227 253 S C 1.623 176.221 174.600 -0.004 0.000 0.986 253 S CA 0.680 58.873 58.200 -0.011 0.000 0.929 253 S CB 0.197 63.403 63.200 0.010 0.000 0.769 253 S HN 0.505 nan 8.310 nan 0.000 0.529 254 G N 0.327 109.123 108.800 -0.006 0.000 2.148 254 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.254 254 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.254 254 G C 0.673 175.588 174.900 0.026 0.000 0.981 254 G CA 0.314 45.410 45.100 -0.007 0.000 0.670 254 G HN 0.595 nan 8.290 nan 0.000 0.528 255 V N -1.036 118.920 119.914 0.070 0.000 2.515 255 V HA 0.125 4.243 4.120 -0.002 0.000 0.250 255 V C 1.103 177.308 176.094 0.185 0.000 1.058 255 V CA 1.967 64.335 62.300 0.114 0.000 1.064 255 V CB -0.225 31.676 31.823 0.130 0.000 0.675 255 V HN 0.562 nan 8.190 nan 0.000 0.461 256 Y N 1.124 121.484 120.300 0.100 0.000 2.376 256 Y HA 0.558 5.107 4.550 -0.003 0.000 0.340 256 Y C -2.734 173.207 175.900 0.068 0.000 0.965 256 Y CA -3.520 54.658 58.100 0.130 0.000 1.078 256 Y CB 1.954 40.581 38.460 0.278 0.000 1.193 256 Y HN 0.010 nan 8.280 nan 0.000 0.452 257 P HA 0.221 nan 4.420 nan 0.000 0.271 257 P C -0.184 177.003 177.300 -0.189 0.000 1.218 257 P CA 0.078 62.620 63.100 -0.931 0.000 0.780 257 P CB 0.941 32.222 31.700 -0.698 0.000 0.901 258 G N 1.363 110.254 108.800 0.152 0.000 2.557 258 G HA2 0.089 4.048 3.960 -0.002 0.000 0.292 258 G HA3 0.089 4.048 3.960 -0.002 0.000 0.292 258 G C 0.755 175.646 174.900 -0.014 0.000 1.237 258 G CA -0.271 44.887 45.100 0.097 0.000 0.978 258 G HN 0.328 nan 8.290 nan 0.000 0.498 259 E N 0.359 120.534 120.200 -0.041 0.000 2.058 259 E HA -0.171 4.177 4.350 -0.002 0.000 0.194 259 E C 2.550 179.066 176.600 -0.141 0.000 0.997 259 E CA 1.411 57.780 56.400 -0.051 0.000 0.801 259 E CB -0.195 29.499 29.700 -0.011 0.000 0.746 259 E HN 0.768 nan 8.360 nan 0.000 0.450 260 E N 0.284 120.345 120.200 -0.231 0.000 2.273 260 E HA -0.227 4.121 4.350 -0.002 0.000 0.198 260 E C 0.805 177.121 176.600 -0.475 0.000 1.002 260 E CA 1.374 57.558 56.400 -0.359 0.000 0.828 260 E CB -0.624 28.812 29.700 -0.441 0.000 0.747 260 E HN 0.530 nan 8.360 nan 0.000 0.491 261 H N -0.295 118.672 119.070 -0.172 0.000 2.549 261 H HA 0.326 4.881 4.556 -0.002 0.000 0.279 261 H C -0.171 174.923 175.328 -0.391 0.000 1.018 261 H CA -0.027 55.892 56.048 -0.216 0.000 1.175 261 H CB 0.765 30.441 29.762 -0.144 0.000 1.485 261 H HN -0.041 nan 8.280 nan 0.000 0.543 262 S N 0.330 115.803 115.700 -0.380 0.000 2.536 262 S HA 0.450 4.918 4.470 -0.002 0.000 0.298 262 S C -0.800 173.435 174.600 -0.608 0.000 1.083 262 S CA -0.797 57.132 58.200 -0.453 0.000 0.995 262 S CB 1.371 64.392 63.200 -0.298 0.000 1.058 262 S HN 0.100 nan 8.310 nan 0.000 0.488 263 F N 1.757 121.574 119.950 -0.222 0.000 2.458 263 F HA 0.568 5.093 4.527 -0.003 0.000 0.330 263 F C 1.031 176.606 175.800 -0.374 0.000 1.082 263 F CA -0.709 57.182 58.000 -0.181 0.000 0.995 263 F CB 1.253 40.212 39.000 -0.070 0.000 1.170 263 F HN 0.482 nan 8.300 nan 0.000 0.478 264 H N 0.000 119.187 119.070 0.195 0.000 2.539 264 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 264 H CA 0.000 56.108 56.048 0.099 0.000 1.023 264 H CB 0.000 29.796 29.762 0.057 0.000 1.292 264 H HN 0.000 nan 8.280 nan 0.000 0.496