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_G 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 63.083 63.100 -0.028 0.000 0.800 3 P CB 0.000 31.685 31.700 -0.025 0.000 0.726 4 T N 2.117 116.641 114.554 -0.050 0.000 2.814 4 T HA 0.588 4.939 4.350 0.002 0.000 0.297 4 T C 0.334 174.978 174.700 -0.093 0.000 0.956 4 T CA 0.259 62.309 62.100 -0.083 0.000 1.123 4 T CB 0.382 69.210 68.868 -0.066 0.000 0.902 4 T HN 0.698 nan 8.240 nan 0.000 0.528 5 T N -0.063 114.412 114.554 -0.131 0.000 2.888 5 T HA 0.545 4.896 4.350 0.002 0.000 0.288 5 T C 1.449 176.054 174.700 -0.159 0.000 1.063 5 T CA -0.991 61.038 62.100 -0.118 0.000 1.010 5 T CB 0.814 69.621 68.868 -0.101 0.000 1.214 5 T HN 0.302 nan 8.240 nan 0.000 0.533 6 I N 0.800 121.296 120.570 -0.123 0.000 2.335 6 I HA -0.186 3.985 4.170 0.002 0.000 0.251 6 I C 2.767 178.788 176.117 -0.160 0.000 1.129 6 I CA 1.212 62.434 61.300 -0.130 0.000 1.402 6 I CB -0.493 37.459 38.000 -0.080 0.000 1.069 6 I HN 0.687 nan 8.210 nan 0.000 0.424 7 S N 0.814 116.427 115.700 -0.145 0.000 2.365 7 S HA -0.235 4.236 4.470 0.002 0.000 0.225 7 S C 1.950 176.412 174.600 -0.231 0.000 1.039 7 S CA 1.601 59.711 58.200 -0.151 0.000 1.033 7 S CB -0.512 62.614 63.200 -0.123 0.000 0.887 7 S HN 0.342 nan 8.310 nan 0.000 0.447 8 L N 1.770 122.804 121.223 -0.315 0.000 2.046 8 L HA -0.015 4.326 4.340 0.002 0.000 0.208 8 L C 1.987 178.377 176.870 -0.800 0.000 1.077 8 L CA 1.586 56.105 54.840 -0.534 0.000 0.747 8 L CB -0.588 41.143 42.059 -0.546 0.000 0.896 8 L HN 0.299 nan 8.230 nan 0.000 0.432 9 L N -1.287 119.554 121.223 -0.637 0.000 2.093 9 L HA -0.201 4.140 4.340 0.002 0.000 0.208 9 L C 2.601 179.310 176.870 -0.269 0.000 1.085 9 L CA 1.200 55.665 54.840 -0.625 0.000 0.755 9 L CB -0.685 41.027 42.059 -0.577 0.000 0.904 9 L HN 0.342 nan 8.230 nan 0.000 0.435 10 Q N 0.744 120.430 119.800 -0.191 0.000 2.096 10 Q HA -0.217 4.124 4.340 0.002 0.000 0.204 10 Q C 2.418 178.384 176.000 -0.056 0.000 0.982 10 Q CA 2.297 58.055 55.803 -0.077 0.000 0.850 10 Q CB -0.213 28.483 28.738 -0.070 0.000 0.901 10 Q HN 0.178 nan 8.270 nan 0.000 0.422 11 K N -0.906 119.417 120.400 -0.128 0.000 2.032 11 K HA -0.173 4.148 4.320 0.002 0.000 0.209 11 K C 2.123 178.766 176.600 0.071 0.000 1.048 11 K CA 1.757 58.004 56.287 -0.067 0.000 0.927 11 K CB -1.019 31.397 32.500 -0.140 0.000 0.712 11 K HN 0.699 nan 8.250 nan 0.000 0.441 12 Y N 0.399 120.675 120.300 -0.040 0.000 2.165 12 Y HA -0.254 4.297 4.550 0.001 0.000 0.286 12 Y C 2.740 178.687 175.900 0.078 0.000 1.155 12 Y CA 1.822 59.933 58.100 0.018 0.000 1.164 12 Y CB -0.147 38.317 38.460 0.006 0.000 0.978 12 Y HN 0.279 nan 8.280 nan 0.000 0.513 13 K N 0.756 121.305 120.400 0.249 0.000 2.057 13 K HA -0.263 4.058 4.320 0.002 0.000 0.207 13 K C 2.248 178.912 176.600 0.106 0.000 1.049 13 K CA 1.565 57.956 56.287 0.173 0.000 0.931 13 K CB -0.233 32.352 32.500 0.142 0.000 0.714 13 K HN 0.256 nan 8.250 nan 0.000 0.440 14 Q N 0.682 120.531 119.800 0.083 0.000 2.170 14 Q HA -0.202 4.139 4.340 0.002 0.000 0.203 14 Q C 0.780 176.814 176.000 0.057 0.000 0.976 14 Q CA 1.752 57.587 55.803 0.054 0.000 0.858 14 Q CB 0.106 28.864 28.738 0.035 0.000 0.907 14 Q HN 0.481 nan 8.270 nan 0.000 0.433 15 E N -0.120 120.130 120.200 0.082 0.000 2.479 15 E HA 0.002 4.353 4.350 0.002 0.000 0.193 15 E C -0.307 176.326 176.600 0.054 0.000 1.049 15 E CA -0.131 56.310 56.400 0.068 0.000 0.870 15 E CB 0.509 30.264 29.700 0.091 0.000 0.944 15 E HN 0.118 nan 8.360 nan 0.000 0.492 16 K N 1.022 121.461 120.400 0.065 0.000 3.071 16 K HA -0.209 4.112 4.320 0.002 0.000 0.265 16 K C -0.354 176.260 176.600 0.022 0.000 1.060 16 K CA 0.705 57.018 56.287 0.043 0.000 0.767 16 K CB -1.906 30.608 32.500 0.023 0.000 1.241 16 K HN 0.197 nan 8.250 nan 0.000 0.486 17 K N 1.590 122.011 120.400 0.035 0.000 2.292 17 K HA 0.219 4.540 4.320 0.002 0.000 0.270 17 K C -0.165 176.423 176.600 -0.020 0.000 1.062 17 K CA -0.491 55.765 56.287 -0.052 0.000 0.916 17 K CB 0.602 33.001 32.500 -0.168 0.000 1.166 17 K HN 0.077 nan 8.250 nan 0.000 0.458 18 R N 3.412 123.877 120.500 -0.060 0.000 2.491 18 R HA 0.140 4.481 4.340 0.002 0.000 0.283 18 R C -0.348 175.883 176.300 -0.115 0.000 1.072 18 R CA 0.032 56.066 56.100 -0.109 0.000 1.048 18 R CB 0.269 30.483 30.300 -0.143 0.000 0.983 18 R HN 0.441 nan 8.270 nan 0.000 0.450 19 F N -0.414 119.452 119.950 -0.140 0.000 2.563 19 F HA 0.755 5.282 4.527 0.001 0.000 0.316 19 F C -0.639 175.075 175.800 -0.144 0.000 1.076 19 F CA -1.501 56.404 58.000 -0.159 0.000 0.921 19 F CB 1.272 40.244 39.000 -0.048 0.000 1.209 19 F HN 0.440 nan 8.300 nan 0.000 0.462 20 A N 1.662 124.445 122.820 -0.061 0.000 2.304 20 A HA 0.788 5.109 4.320 0.002 0.000 0.301 20 A C -0.100 177.519 177.584 0.059 0.000 1.132 20 A CA 0.111 52.019 52.037 -0.215 0.000 0.819 20 A CB 0.618 19.223 19.000 -0.659 0.000 1.094 20 A HN 1.205 nan 8.150 nan 0.000 0.492 21 T N -0.798 113.816 114.554 0.102 0.000 2.883 21 T HA 0.744 5.095 4.350 0.002 0.000 0.296 21 T C -0.672 174.079 174.700 0.085 0.000 1.117 21 T CA -0.531 61.639 62.100 0.117 0.000 1.006 21 T CB 1.146 70.098 68.868 0.141 0.000 1.191 21 T HN 0.960 nan 8.240 nan 0.000 0.508 22 I N 1.279 121.828 120.570 -0.035 0.000 2.918 22 I HA 0.527 4.698 4.170 0.002 0.000 0.301 22 I C -0.130 175.899 176.117 -0.148 0.000 1.312 22 I CA -0.765 60.432 61.300 -0.172 0.000 1.007 22 I CB 2.535 40.260 38.000 -0.459 0.000 1.281 22 I HN 1.123 nan 8.210 nan 0.000 0.440 23 T N 3.145 117.597 114.554 -0.171 0.000 2.913 23 T HA 0.802 5.153 4.350 0.002 0.000 0.297 23 T C -0.330 174.193 174.700 -0.295 0.000 1.029 23 T CA -0.220 61.736 62.100 -0.240 0.000 1.104 23 T CB 1.437 70.186 68.868 -0.198 0.000 0.964 23 T HN 0.876 nan 8.240 nan 0.000 0.532 24 A N 1.752 124.257 122.820 -0.524 0.000 2.574 24 A HA 0.672 4.993 4.320 0.002 0.000 0.297 24 A C -1.019 176.215 177.584 -0.584 0.000 1.062 24 A CA -1.047 50.788 52.037 -0.336 0.000 0.686 24 A CB 0.911 19.980 19.000 0.114 0.000 1.285 24 A HN 0.937 nan 8.150 nan 0.000 0.403 25 Y N 0.046 120.472 120.300 0.210 0.000 2.791 25 Y HA 0.304 4.856 4.550 0.003 0.000 0.263 25 Y C -0.109 175.986 175.900 0.325 0.000 1.089 25 Y CA -0.086 58.148 58.100 0.223 0.000 1.253 25 Y CB 0.859 39.370 38.460 0.085 0.000 1.360 25 Y HN 0.838 nan 8.280 nan 0.000 0.569 26 D N -3.461 117.145 120.400 0.343 0.000 2.615 26 D HA 0.080 4.721 4.640 0.002 0.000 0.267 26 D C 0.348 176.761 176.300 0.189 0.000 1.236 26 D CA -0.929 53.239 54.000 0.280 0.000 0.839 26 D CB 0.378 41.376 40.800 0.331 0.000 1.380 26 D HN -0.106 nan 8.370 nan 0.000 0.433 27 Y N 1.140 121.461 120.300 0.035 0.000 2.128 27 Y HA -0.201 4.349 4.550 0.001 0.000 0.284 27 Y C 2.048 177.908 175.900 -0.065 0.000 1.154 27 Y CA 2.456 60.546 58.100 -0.017 0.000 1.149 27 Y CB -0.326 38.114 38.460 -0.034 0.000 0.976 27 Y HN 0.397 nan 8.280 nan 0.000 0.505 28 S N 0.081 115.762 115.700 -0.032 0.000 2.356 28 S HA -0.157 4.314 4.470 0.002 0.000 0.223 28 S C 1.757 176.040 174.600 -0.529 0.000 1.032 28 S CA 1.573 59.608 58.200 -0.274 0.000 1.005 28 S CB -0.700 62.379 63.200 -0.202 0.000 0.867 28 S HN 0.488 nan 8.310 nan 0.000 0.449 29 F N 1.740 121.485 119.950 -0.342 0.000 2.163 29 F HA 0.002 4.529 4.527 0.001 0.000 0.297 29 F C 2.575 177.808 175.800 -0.944 0.000 1.094 29 F CA 0.740 58.322 58.000 -0.696 0.000 1.290 29 F CB -0.593 38.088 39.000 -0.533 0.000 1.017 29 F HN 0.165 nan 8.300 nan 0.000 0.483 30 A N -0.043 122.593 122.820 -0.306 0.000 1.908 30 A HA -0.264 4.057 4.320 0.002 0.000 0.218 30 A C 2.209 179.653 177.584 -0.233 0.000 1.181 30 A CA 2.031 53.976 52.037 -0.154 0.000 0.627 30 A CB -0.729 18.235 19.000 -0.060 0.000 0.818 30 A HN 0.362 nan 8.150 nan 0.000 0.445 31 K N -0.516 119.629 120.400 -0.425 0.000 2.057 31 K HA -0.032 4.289 4.320 0.002 0.000 0.206 31 K C 2.014 178.447 176.600 -0.277 0.000 1.050 31 K CA 1.237 57.281 56.287 -0.406 0.000 0.935 31 K CB -0.294 31.804 32.500 -0.669 0.000 0.715 31 K HN 0.456 nan 8.250 nan 0.000 0.439 32 L N 0.585 121.588 121.223 -0.366 0.000 2.012 32 L HA -0.208 4.133 4.340 0.002 0.000 0.210 32 L C 2.025 178.872 176.870 -0.039 0.000 1.073 32 L CA 1.424 56.104 54.840 -0.267 0.000 0.748 32 L CB -0.283 41.524 42.059 -0.419 0.000 0.891 32 L HN 0.135 nan 8.230 nan 0.000 0.431 33 F N 0.266 120.210 119.950 -0.010 0.000 2.084 33 F HA -0.134 4.393 4.527 0.001 0.000 0.296 33 F C 2.740 178.537 175.800 -0.004 0.000 1.111 33 F CA 0.819 58.834 58.000 0.025 0.000 1.224 33 F CB -1.690 37.345 39.000 0.058 0.000 0.991 33 F HN 0.162 nan 8.300 nan 0.000 0.471 34 A N 0.160 123.072 122.820 0.154 0.000 1.917 34 A HA -0.226 4.095 4.320 0.002 0.000 0.219 34 A C 1.928 179.532 177.584 0.034 0.000 1.182 34 A CA 2.211 54.287 52.037 0.066 0.000 0.633 34 A CB -0.992 18.013 19.000 0.009 0.000 0.819 34 A HN 0.309 nan 8.150 nan 0.000 0.448 35 D N -0.364 120.039 120.400 0.006 0.000 2.264 35 D HA -0.064 4.577 4.640 0.002 0.000 0.208 35 D C 1.471 177.778 176.300 0.012 0.000 0.966 35 D CA 0.847 54.843 54.000 -0.007 0.000 0.864 35 D CB -0.090 40.687 40.800 -0.039 0.000 0.933 35 D HN 0.430 nan 8.370 nan 0.000 0.499 36 E N -0.624 119.602 120.200 0.043 0.000 2.474 36 E HA 0.172 4.523 4.350 0.002 0.000 0.194 36 E C 1.382 178.003 176.600 0.035 0.000 1.041 36 E CA 0.402 56.828 56.400 0.043 0.000 0.874 36 E CB 0.467 30.209 29.700 0.071 0.000 0.914 36 E HN 0.255 nan 8.360 nan 0.000 0.498 37 G N 1.616 110.440 108.800 0.041 0.000 2.132 37 G HA2 -0.254 3.707 3.960 0.002 0.000 0.234 37 G HA3 -0.254 3.707 3.960 0.002 0.000 0.234 37 G C -0.135 174.787 174.900 0.037 0.000 0.989 37 G CA 0.233 45.352 45.100 0.032 0.000 0.676 37 G HN 0.214 nan 8.290 nan 0.000 0.522 38 L N 1.039 122.297 121.223 0.059 0.000 2.302 38 L HA 0.634 4.974 4.340 0.002 0.000 0.285 38 L C 0.340 177.253 176.870 0.072 0.000 1.090 38 L CA -0.754 54.113 54.840 0.045 0.000 0.866 38 L CB 0.280 42.351 42.059 0.020 0.000 1.244 38 L HN 0.087 nan 8.230 nan 0.000 0.435 39 N N 3.527 122.261 118.700 0.057 0.000 2.235 39 N HA 0.179 4.920 4.740 0.002 0.000 0.231 39 N C -0.978 174.556 175.510 0.040 0.000 1.177 39 N CA 0.138 53.218 53.050 0.051 0.000 0.874 39 N CB 1.187 39.694 38.487 0.035 0.000 1.097 39 N HN 0.314 nan 8.380 nan 0.000 0.518 40 V N 1.807 121.753 119.914 0.053 0.000 2.443 40 V HA 0.489 4.610 4.120 0.002 0.000 0.293 40 V C -0.269 175.856 176.094 0.052 0.000 1.021 40 V CA -0.388 61.944 62.300 0.053 0.000 0.848 40 V CB 1.874 33.750 31.823 0.088 0.000 0.998 40 V HN 0.009 nan 8.190 nan 0.000 0.424 41 M N 5.619 125.247 119.600 0.047 0.000 2.395 41 M HA 0.619 5.100 4.480 0.002 0.000 0.307 41 M C -1.620 174.695 176.300 0.026 0.000 1.091 41 M CA -0.695 54.628 55.300 0.038 0.000 0.919 41 M CB 2.531 35.176 32.600 0.074 0.000 1.662 41 M HN 0.357 nan 8.290 nan 0.000 0.440 42 L N 3.338 124.560 121.223 -0.003 0.000 2.298 42 L HA 0.442 4.783 4.340 0.002 0.000 0.284 42 L C -0.454 176.410 176.870 -0.009 0.000 1.013 42 L CA -0.343 54.505 54.840 0.013 0.000 0.824 42 L CB 1.666 43.735 42.059 0.017 0.000 1.221 42 L HN 0.410 nan 8.230 nan 0.000 0.418 43 V N 3.553 123.508 119.914 0.068 0.000 2.284 43 V HA 0.551 4.672 4.120 0.002 0.000 0.260 43 V C 0.833 177.066 176.094 0.232 0.000 1.084 43 V CA -0.388 62.006 62.300 0.157 0.000 0.894 43 V CB 0.306 32.245 31.823 0.194 0.000 1.119 43 V HN 0.821 nan 8.190 nan 0.000 0.484 44 G N 2.468 111.458 108.800 0.317 0.000 2.461 44 G HA2 0.439 4.400 3.960 0.002 0.000 0.329 44 G HA3 0.439 4.400 3.960 0.002 0.000 0.329 44 G C 0.545 175.595 174.900 0.249 0.000 1.170 44 G CA -0.273 44.987 45.100 0.267 0.000 0.935 44 G HN 0.666 nan 8.290 nan 0.000 0.492 45 D N -0.915 119.594 120.400 0.182 0.000 2.378 45 D HA -0.145 4.496 4.640 0.002 0.000 0.227 45 D C 2.149 178.493 176.300 0.074 0.000 1.012 45 D CA 0.986 55.064 54.000 0.129 0.000 0.905 45 D CB -0.286 40.603 40.800 0.149 0.000 0.895 45 D HN 0.308 nan 8.370 nan 0.000 0.532 46 S N 0.909 116.666 115.700 0.095 0.000 2.420 46 S HA -0.271 4.200 4.470 0.002 0.000 0.237 46 S C 2.059 176.572 174.600 -0.144 0.000 1.023 46 S CA 1.186 59.405 58.200 0.032 0.000 0.991 46 S CB -1.054 62.220 63.200 0.122 0.000 0.792 46 S HN 0.495 nan 8.310 nan 0.000 0.488 47 L N 1.384 122.424 121.223 -0.305 0.000 2.187 47 L HA 0.228 4.569 4.340 0.002 0.000 0.213 47 L C 2.288 178.968 176.870 -0.317 0.000 1.100 47 L CA 1.637 56.078 54.840 -0.667 0.000 0.765 47 L CB -1.669 39.873 42.059 -0.862 0.000 0.904 47 L HN 0.225 nan 8.230 nan 0.000 0.437 48 G N 0.020 108.753 108.800 -0.111 0.000 2.469 48 G HA2 -0.252 3.709 3.960 0.002 0.000 0.220 48 G HA3 -0.252 3.709 3.960 0.002 0.000 0.220 48 G C 1.414 176.324 174.900 0.017 0.000 1.136 48 G CA 1.555 46.679 45.100 0.039 0.000 0.759 48 G HN 0.516 nan 8.290 nan 0.000 0.562 49 M N 0.222 119.781 119.600 -0.067 0.000 2.398 49 M HA 0.056 4.537 4.480 0.002 0.000 0.261 49 M C 2.938 179.128 176.300 -0.182 0.000 1.125 49 M CA 1.616 56.865 55.300 -0.086 0.000 1.183 49 M CB -0.278 32.286 32.600 -0.060 0.000 1.322 49 M HN 0.274 nan 8.290 nan 0.000 0.467 50 T N -1.738 112.645 114.554 -0.285 0.000 2.942 50 T HA 0.036 4.387 4.350 0.002 0.000 0.265 50 T C 1.646 176.075 174.700 -0.452 0.000 1.062 50 T CA 0.839 62.677 62.100 -0.436 0.000 1.139 50 T CB -0.501 67.975 68.868 -0.653 0.000 0.883 50 T HN 0.128 nan 8.240 nan 0.000 0.468 51 V N 1.260 120.924 119.914 -0.417 0.000 2.521 51 V HA 0.049 4.170 4.120 0.002 0.000 0.239 51 V C 2.778 178.773 176.094 -0.164 0.000 1.053 51 V CA 1.022 63.158 62.300 -0.274 0.000 1.073 51 V CB -0.498 31.119 31.823 -0.342 0.000 0.746 51 V HN 0.380 nan 8.190 nan 0.000 0.476 52 Q N 0.133 119.827 119.800 -0.177 0.000 2.269 52 Q HA 0.160 4.501 4.340 0.002 0.000 0.201 52 Q C 1.662 177.465 176.000 -0.329 0.000 0.946 52 Q CA 0.915 56.599 55.803 -0.197 0.000 0.877 52 Q CB 0.243 28.902 28.738 -0.132 0.000 0.963 52 Q HN 0.763 nan 8.270 nan 0.000 0.472 53 G N 0.991 109.632 108.800 -0.264 0.000 2.132 53 G HA2 -0.200 3.761 3.960 0.002 0.000 0.234 53 G HA3 -0.200 3.761 3.960 0.002 0.000 0.234 53 G C -0.147 174.618 174.900 -0.226 0.000 0.989 53 G CA -0.165 44.801 45.100 -0.222 0.000 0.676 53 G HN 0.317 nan 8.290 nan 0.000 0.522 54 H N 0.563 119.612 119.070 -0.036 0.000 2.603 54 H HA 0.283 4.839 4.556 0.000 0.000 0.370 54 H C 1.278 176.595 175.328 -0.018 0.000 1.225 54 H CA 0.478 56.512 56.048 -0.023 0.000 1.410 54 H CB 1.010 30.760 29.762 -0.020 0.000 1.495 54 H HN 0.381 nan 8.280 nan 0.000 0.602 55 D N -0.636 119.846 120.400 0.135 0.000 2.340 55 D HA -0.035 4.606 4.640 0.002 0.000 0.220 55 D C 0.380 176.742 176.300 0.103 0.000 1.039 55 D CA -0.095 53.957 54.000 0.087 0.000 0.866 55 D CB 0.216 41.055 40.800 0.066 0.000 0.913 55 D HN 0.341 nan 8.370 nan 0.000 0.523 56 S N -1.556 114.201 115.700 0.095 0.000 2.671 56 S HA 0.437 4.908 4.470 0.002 0.000 0.277 56 S C 0.706 175.335 174.600 0.050 0.000 1.165 56 S CA -0.078 58.172 58.200 0.082 0.000 0.822 56 S CB 1.156 64.366 63.200 0.016 0.000 1.150 56 S HN 0.029 nan 8.310 nan 0.000 0.479 57 T N -0.600 113.980 114.554 0.042 0.000 3.100 57 T HA 0.175 4.526 4.350 0.002 0.000 0.253 57 T C 1.505 176.203 174.700 -0.003 0.000 1.118 57 T CA 0.237 62.360 62.100 0.038 0.000 1.058 57 T CB -0.523 68.389 68.868 0.074 0.000 0.953 57 T HN 0.349 nan 8.240 nan 0.000 0.515 58 L N 1.779 122.937 121.223 -0.108 0.000 2.079 58 L HA 0.122 4.463 4.340 0.002 0.000 0.210 58 L C -0.466 176.362 176.870 -0.071 0.000 1.081 58 L CA 1.475 56.187 54.840 -0.213 0.000 0.752 58 L CB -1.526 40.204 42.059 -0.548 0.000 0.896 58 L HN 0.235 nan 8.230 nan 0.000 0.433 59 P HA -0.062 nan 4.420 nan 0.000 0.225 59 P C 0.243 177.524 177.300 -0.031 0.000 1.148 59 P CA 0.463 63.453 63.100 -0.184 0.000 0.779 59 P CB 0.045 31.369 31.700 -0.627 0.000 0.780 60 V N 1.039 120.974 119.914 0.036 0.000 2.540 60 V HA 0.051 4.172 4.120 0.002 0.000 0.297 60 V C 1.100 177.269 176.094 0.124 0.000 1.024 60 V CA 0.446 62.807 62.300 0.102 0.000 1.105 60 V CB 0.065 31.956 31.823 0.114 0.000 0.938 60 V HN 0.214 nan 8.190 nan 0.000 0.482 61 T N 1.777 116.404 114.554 0.122 0.000 2.936 61 T HA 0.456 4.807 4.350 0.002 0.000 0.282 61 T C 1.038 175.816 174.700 0.130 0.000 1.003 61 T CA -0.625 61.544 62.100 0.114 0.000 1.005 61 T CB 1.660 70.581 68.868 0.088 0.000 1.097 61 T HN 0.119 nan 8.240 nan 0.000 0.532 62 V N 1.395 121.378 119.914 0.114 0.000 2.343 62 V HA -0.116 4.005 4.120 0.002 0.000 0.247 62 V C 3.102 179.274 176.094 0.129 0.000 1.051 62 V CA 2.372 64.745 62.300 0.121 0.000 1.036 62 V CB -1.576 30.307 31.823 0.099 0.000 0.654 62 V HN 1.071 nan 8.190 nan 0.000 0.451 63 A N -0.171 122.716 122.820 0.111 0.000 1.933 63 A HA -0.241 4.080 4.320 0.002 0.000 0.218 63 A C 1.989 179.668 177.584 0.158 0.000 1.175 63 A CA 1.913 54.018 52.037 0.113 0.000 0.628 63 A CB -0.573 18.472 19.000 0.075 0.000 0.814 63 A HN 0.551 nan 8.150 nan 0.000 0.444 64 D N 0.308 120.810 120.400 0.170 0.000 2.104 64 D HA -0.151 4.490 4.640 0.002 0.000 0.194 64 D C 1.908 178.431 176.300 0.373 0.000 0.994 64 D CA 1.177 55.337 54.000 0.265 0.000 0.830 64 D CB -0.334 40.613 40.800 0.245 0.000 0.959 64 D HN 0.345 nan 8.370 nan 0.000 0.452 65 I N 1.305 122.042 120.570 0.279 0.000 2.226 65 I HA -0.207 3.964 4.170 0.002 0.000 0.245 65 I C 2.496 178.768 176.117 0.257 0.000 1.100 65 I CA 0.751 62.217 61.300 0.276 0.000 1.374 65 I CB -1.251 36.873 38.000 0.207 0.000 1.057 65 I HN -0.110 nan 8.210 nan 0.000 0.413 66 A N -0.008 122.938 122.820 0.210 0.000 1.933 66 A HA -0.270 4.051 4.320 0.002 0.000 0.218 66 A C 2.383 180.072 177.584 0.176 0.000 1.175 66 A CA 1.353 53.491 52.037 0.168 0.000 0.628 66 A CB -1.089 17.995 19.000 0.140 0.000 0.814 66 A HN 0.496 nan 8.150 nan 0.000 0.444 67 Y N -0.035 120.301 120.300 0.060 0.000 2.097 67 Y HA -0.308 4.244 4.550 0.003 0.000 0.282 67 Y C 2.648 178.509 175.900 -0.066 0.000 1.152 67 Y CA 2.336 60.415 58.100 -0.035 0.000 1.136 67 Y CB -0.294 38.096 38.460 -0.117 0.000 0.975 67 Y HN 0.466 nan 8.280 nan 0.000 0.498 68 H N -1.117 118.014 119.070 0.103 0.000 2.389 68 H HA -0.113 4.444 4.556 0.001 0.000 0.299 68 H C 2.195 177.558 175.328 0.059 0.000 1.081 68 H CA 1.766 57.850 56.048 0.060 0.000 1.345 68 H CB -0.504 29.408 29.762 0.250 0.000 1.393 68 H HN 0.393 nan 8.280 nan 0.000 0.520 69 T N 0.917 115.579 114.554 0.180 0.000 2.708 69 T HA -0.116 4.235 4.350 0.002 0.000 0.266 69 T C 2.329 177.069 174.700 0.066 0.000 1.037 69 T CA 1.291 63.467 62.100 0.126 0.000 1.146 69 T CB -0.347 68.596 68.868 0.125 0.000 0.865 69 T HN 0.453 nan 8.240 nan 0.000 0.435 70 A N 1.308 124.143 122.820 0.024 0.000 1.902 70 A HA 0.153 4.474 4.320 0.002 0.000 0.217 70 A C 2.623 180.197 177.584 -0.016 0.000 1.181 70 A CA 1.861 53.899 52.037 0.000 0.000 0.623 70 A CB -1.067 17.924 19.000 -0.016 0.000 0.818 70 A HN 0.508 nan 8.150 nan 0.000 0.443 71 A N -0.584 122.190 122.820 -0.077 0.000 1.877 71 A HA -0.008 4.313 4.320 0.002 0.000 0.216 71 A C 2.233 179.867 177.584 0.083 0.000 1.186 71 A CA 1.805 53.822 52.037 -0.033 0.000 0.620 71 A CB -0.957 17.963 19.000 -0.132 0.000 0.822 71 A HN 0.389 nan 8.150 nan 0.000 0.443 72 V N 0.124 120.087 119.914 0.082 0.000 2.343 72 V HA -0.229 3.892 4.120 0.002 0.000 0.247 72 V C 2.687 178.820 176.094 0.064 0.000 1.051 72 V CA 2.340 64.689 62.300 0.083 0.000 1.036 72 V CB -0.808 31.071 31.823 0.093 0.000 0.654 72 V HN 0.644 nan 8.190 nan 0.000 0.451 73 R N 0.696 121.234 120.500 0.063 0.000 2.096 73 R HA -0.111 4.230 4.340 0.002 0.000 0.235 73 R C 2.308 178.649 176.300 0.069 0.000 1.127 73 R CA 1.577 57.709 56.100 0.055 0.000 0.968 73 R CB -0.535 29.794 30.300 0.047 0.000 0.861 73 R HN 0.450 nan 8.270 nan 0.000 0.440 74 R N -1.122 119.440 120.500 0.103 0.000 2.081 74 R HA -0.043 4.298 4.340 0.002 0.000 0.235 74 R C 2.217 178.666 176.300 0.249 0.000 1.131 74 R CA 1.471 57.677 56.100 0.176 0.000 0.960 74 R CB -0.586 29.825 30.300 0.185 0.000 0.856 74 R HN 0.448 nan 8.270 nan 0.000 0.436 75 G N 0.026 108.914 108.800 0.146 0.000 2.464 75 G HA2 0.006 3.967 3.960 0.002 0.000 0.217 75 G HA3 0.006 3.967 3.960 0.002 0.000 0.217 75 G C 0.431 175.237 174.900 -0.157 0.000 1.138 75 G CA 0.543 45.486 45.100 -0.260 0.000 0.793 75 G HN 0.364 nan 8.290 nan 0.000 0.539 76 A N 0.251 123.048 122.820 -0.038 0.000 3.216 76 A HA 0.656 4.977 4.320 0.002 0.000 0.321 76 A C -1.599 175.993 177.584 0.014 0.000 1.042 76 A CA -0.831 51.198 52.037 -0.013 0.000 0.838 76 A CB 1.123 20.131 19.000 0.013 0.000 1.136 76 A HN 0.008 nan 8.150 nan 0.000 0.483 77 P HA -0.120 nan 4.420 nan 0.000 0.219 77 P C 0.698 178.006 177.300 0.013 0.000 1.146 77 P CA 1.308 64.421 63.100 0.021 0.000 0.808 77 P CB 0.252 31.965 31.700 0.022 0.000 0.779 78 N N -1.388 117.318 118.700 0.009 0.000 2.205 78 N HA 0.034 4.775 4.740 0.002 0.000 0.201 78 N C 0.520 176.032 175.510 0.002 0.000 1.128 78 N CA -0.003 53.049 53.050 0.003 0.000 0.867 78 N CB -0.318 38.169 38.487 0.000 0.000 0.996 78 N HN 0.281 nan 8.380 nan 0.000 0.503 79 C N 0.126 119.433 119.300 0.012 0.000 2.580 79 C HA 0.540 5.001 4.460 0.002 0.000 0.371 79 C C 0.799 175.792 174.990 0.005 0.000 1.308 79 C CA -1.443 57.584 59.018 0.015 0.000 2.428 79 C CB -0.276 27.486 27.740 0.037 0.000 2.529 79 C HN 0.203 nan 8.230 nan 0.000 0.657 80 L N 2.578 123.799 121.223 -0.004 0.000 2.315 80 L HA 0.525 4.866 4.340 0.002 0.000 0.283 80 L C -0.338 176.540 176.870 0.013 0.000 1.089 80 L CA -0.064 54.770 54.840 -0.010 0.000 0.833 80 L CB 0.168 42.204 42.059 -0.038 0.000 1.170 80 L HN 0.852 nan 8.230 nan 0.000 0.442 81 L N 6.210 127.445 121.223 0.019 0.000 2.316 81 L HA 0.456 4.796 4.340 0.002 0.000 0.280 81 L C -1.164 175.728 176.870 0.037 0.000 1.006 81 L CA -0.813 54.047 54.840 0.034 0.000 0.836 81 L CB 1.432 43.516 42.059 0.042 0.000 1.221 81 L HN 0.627 nan 8.230 nan 0.000 0.418 82 L N 5.496 126.743 121.223 0.041 0.000 2.289 82 L HA 0.744 5.085 4.340 0.002 0.000 0.285 82 L C -0.296 176.613 176.870 0.066 0.000 1.049 82 L CA 0.123 54.990 54.840 0.045 0.000 0.804 82 L CB 1.409 43.493 42.059 0.042 0.000 1.195 82 L HN 0.641 nan 8.230 nan 0.000 0.428 83 A N 3.764 126.627 122.820 0.072 0.000 2.343 83 A HA 0.589 4.910 4.320 0.002 0.000 0.316 83 A C -0.879 176.764 177.584 0.099 0.000 1.104 83 A CA -0.761 51.336 52.037 0.100 0.000 0.768 83 A CB 0.524 19.587 19.000 0.104 0.000 1.213 83 A HN 0.687 nan 8.150 nan 0.000 0.456 84 D N 1.374 121.851 120.400 0.127 0.000 2.382 84 D HA 0.306 4.947 4.640 0.002 0.000 0.245 84 D C -0.048 176.333 176.300 0.134 0.000 1.120 84 D CA 0.498 54.575 54.000 0.129 0.000 0.890 84 D CB 0.805 41.705 40.800 0.167 0.000 1.201 84 D HN 0.425 nan 8.370 nan 0.000 0.433 85 L N 4.755 126.048 121.223 0.117 0.000 2.290 85 L HA 0.281 4.622 4.340 0.002 0.000 0.284 85 L C -1.756 175.305 176.870 0.319 0.000 1.078 85 L CA -1.517 53.443 54.840 0.200 0.000 0.815 85 L CB 0.957 43.138 42.059 0.203 0.000 1.162 85 L HN 0.179 nan 8.230 nan 0.000 0.435 86 P HA 0.030 nan 4.420 nan 0.000 0.297 86 P C -0.412 177.048 177.300 0.268 0.000 1.303 86 P CA -0.661 62.603 63.100 0.272 0.000 0.753 86 P CB 0.457 32.283 31.700 0.209 0.000 1.281 87 F N 0.977 120.972 119.950 0.075 0.000 2.604 87 F HA 0.057 4.584 4.527 0.001 0.000 0.393 87 F C 1.284 177.036 175.800 -0.081 0.000 1.043 87 F CA 0.244 58.237 58.000 -0.012 0.000 1.227 87 F CB -0.477 38.517 39.000 -0.009 0.000 1.016 87 F HN 0.306 nan 8.300 nan 0.000 0.556 88 M N 4.343 123.460 119.600 -0.804 0.000 2.682 88 M HA -0.283 4.198 4.480 0.002 0.000 0.196 88 M C 0.505 176.551 176.300 -0.424 0.000 0.542 88 M CA 1.243 56.069 55.300 -0.790 0.000 0.593 88 M CB -1.497 30.463 32.600 -1.067 0.000 2.183 88 M HN 0.775 nan 8.290 nan 0.000 0.663 89 A N -0.802 121.852 122.820 -0.276 0.000 2.308 89 A HA 0.391 4.712 4.320 0.002 0.000 0.217 89 A C 0.560 178.199 177.584 0.092 0.000 1.216 89 A CA 0.716 52.738 52.037 -0.025 0.000 0.864 89 A CB -0.280 18.793 19.000 0.122 0.000 0.902 89 A HN 1.079 nan 8.150 nan 0.000 0.499 90 Y N -5.013 115.280 120.300 -0.012 0.000 2.734 90 Y HA 0.665 5.216 4.550 0.002 0.000 0.251 90 Y C 1.093 177.025 175.900 0.054 0.000 1.049 90 Y CA -0.401 57.693 58.100 -0.011 0.000 1.103 90 Y CB -0.593 37.852 38.460 -0.025 0.000 1.201 90 Y HN 0.035 nan 8.280 nan 0.000 0.618 91 A N 0.770 123.551 122.820 -0.065 0.000 2.066 91 A HA 0.123 4.444 4.320 0.002 0.000 0.218 91 A C 1.250 178.867 177.584 0.056 0.000 1.157 91 A CA 1.614 53.638 52.037 -0.022 0.000 0.670 91 A CB -0.510 18.407 19.000 -0.139 0.000 0.804 91 A HN 0.547 nan 8.150 nan 0.000 0.453 92 T N -6.351 108.201 114.554 -0.003 0.000 2.896 92 T HA 0.543 4.894 4.350 0.002 0.000 0.297 92 T C -2.537 172.064 174.700 -0.165 0.000 1.108 92 T CA -1.623 60.451 62.100 -0.043 0.000 1.004 92 T CB 1.924 70.749 68.868 -0.072 0.000 1.159 92 T HN -0.133 nan 8.240 nan 0.000 0.499 93 P HA -0.079 nan 4.420 nan 0.000 0.216 93 P C 1.380 177.896 177.300 -1.307 0.000 1.153 93 P CA 1.114 63.828 63.100 -0.645 0.000 0.858 93 P CB 0.157 31.619 31.700 -0.397 0.000 0.789 94 E N -0.671 119.087 120.200 -0.737 0.000 2.085 94 E HA -0.266 4.085 4.350 0.002 0.000 0.194 94 E C 2.184 178.615 176.600 -0.282 0.000 0.994 94 E CA 1.159 57.275 56.400 -0.474 0.000 0.801 94 E CB -0.219 29.409 29.700 -0.120 0.000 0.743 94 E HN 0.197 nan 8.360 nan 0.000 0.453 95 Q N 0.455 120.132 119.800 -0.205 0.000 2.079 95 Q HA -0.103 4.238 4.340 0.002 0.000 0.200 95 Q C 1.905 177.871 176.000 -0.056 0.000 0.974 95 Q CA 1.636 57.386 55.803 -0.088 0.000 0.840 95 Q CB -0.202 28.498 28.738 -0.064 0.000 0.898 95 Q HN 0.237 nan 8.270 nan 0.000 0.430 96 A N -0.241 122.505 122.820 -0.124 0.000 1.940 96 A HA -0.155 4.166 4.320 0.002 0.000 0.219 96 A C 1.691 179.332 177.584 0.094 0.000 1.176 96 A CA 1.463 53.494 52.037 -0.011 0.000 0.631 96 A CB -0.884 18.091 19.000 -0.042 0.000 0.814 96 A HN 0.478 nan 8.150 nan 0.000 0.446 97 F N 0.010 119.985 119.950 0.042 0.000 2.102 97 F HA -0.108 4.420 4.527 0.002 0.000 0.298 97 F C 2.339 178.158 175.800 0.031 0.000 1.105 97 F CA 1.009 59.026 58.000 0.028 0.000 1.239 97 F CB -1.166 37.848 39.000 0.022 0.000 0.991 97 F HN 0.417 nan 8.300 nan 0.000 0.474 98 E N 0.308 120.642 120.200 0.223 0.000 2.051 98 E HA -0.216 4.135 4.350 0.002 0.000 0.192 98 E C 1.942 178.607 176.600 0.109 0.000 0.991 98 E CA 1.443 57.924 56.400 0.134 0.000 0.799 98 E CB -0.077 29.677 29.700 0.090 0.000 0.748 98 E HN 0.297 nan 8.360 nan 0.000 0.449 99 N N 0.345 119.106 118.700 0.103 0.000 2.250 99 N HA -0.078 4.663 4.740 0.002 0.000 0.181 99 N C 1.675 177.248 175.510 0.105 0.000 1.017 99 N CA 1.083 54.192 53.050 0.099 0.000 0.866 99 N CB -0.362 38.184 38.487 0.099 0.000 0.985 99 N HN 0.198 nan 8.380 nan 0.000 0.429 100 A N 1.326 124.214 122.820 0.115 0.000 1.883 100 A HA -0.031 4.290 4.320 0.002 0.000 0.217 100 A C 2.389 180.025 177.584 0.087 0.000 1.186 100 A CA 2.026 54.123 52.037 0.100 0.000 0.624 100 A CB -0.876 18.189 19.000 0.108 0.000 0.822 100 A HN 0.306 nan 8.150 nan 0.000 0.444 101 A N -1.086 121.791 122.820 0.095 0.000 1.908 101 A HA -0.105 4.216 4.320 0.002 0.000 0.218 101 A C 2.308 179.932 177.584 0.066 0.000 1.181 101 A CA 2.371 54.451 52.037 0.071 0.000 0.627 101 A CB -1.348 17.695 19.000 0.071 0.000 0.818 101 A HN 0.443 nan 8.150 nan 0.000 0.445 102 T N 0.010 114.608 114.554 0.075 0.000 2.684 102 T HA -0.168 4.183 4.350 0.002 0.000 0.267 102 T C 2.000 176.746 174.700 0.076 0.000 1.036 102 T CA 2.310 64.454 62.100 0.073 0.000 1.148 102 T CB -0.783 68.132 68.868 0.078 0.000 0.863 102 T HN 0.691 nan 8.240 nan 0.000 0.436 103 V N -0.498 119.466 119.914 0.084 0.000 2.548 103 V HA -0.005 4.116 4.120 0.002 0.000 0.249 103 V C 2.222 178.359 176.094 0.072 0.000 1.055 103 V CA 1.352 63.705 62.300 0.088 0.000 1.065 103 V CB -0.907 30.977 31.823 0.100 0.000 0.681 103 V HN 0.397 nan 8.190 nan 0.000 0.462 104 M N -0.147 119.489 119.600 0.060 0.000 2.200 104 M HA 0.000 4.481 4.480 0.002 0.000 0.265 104 M C 2.580 178.905 176.300 0.042 0.000 1.066 104 M CA 1.653 56.980 55.300 0.046 0.000 1.127 104 M CB -0.326 32.296 32.600 0.037 0.000 1.379 104 M HN 0.242 nan 8.290 nan 0.000 0.420 105 R N 0.210 120.736 120.500 0.044 0.000 2.120 105 R HA -0.067 4.274 4.340 0.002 0.000 0.234 105 R C 2.101 178.426 176.300 0.042 0.000 1.123 105 R CA 1.405 57.529 56.100 0.039 0.000 0.975 105 R CB -0.417 29.906 30.300 0.039 0.000 0.866 105 R HN 0.336 nan 8.270 nan 0.000 0.446 106 A N -0.314 122.538 122.820 0.053 0.000 2.167 106 A HA 0.135 4.456 4.320 0.002 0.000 0.214 106 A C 1.463 179.077 177.584 0.050 0.000 1.151 106 A CA 1.263 53.333 52.037 0.056 0.000 0.735 106 A CB 0.169 19.213 19.000 0.073 0.000 0.802 106 A HN 0.485 nan 8.150 nan 0.000 0.467 107 G N -2.820 106.009 108.800 0.048 0.000 2.613 107 G HA2 0.285 4.246 3.960 0.002 0.000 0.199 107 G HA3 0.285 4.246 3.960 0.002 0.000 0.199 107 G C 0.367 175.293 174.900 0.043 0.000 0.991 107 G CA 0.022 45.147 45.100 0.042 0.000 0.756 107 G HN 1.229 nan 8.290 nan 0.000 0.515 108 A N 0.169 123.018 122.820 0.049 0.000 2.425 108 A HA 0.633 4.954 4.320 0.002 0.000 0.242 108 A C 0.930 178.532 177.584 0.030 0.000 1.077 108 A CA 0.989 53.054 52.037 0.046 0.000 0.781 108 A CB 0.183 19.217 19.000 0.056 0.000 1.020 108 A HN 0.404 nan 8.150 nan 0.000 0.494 109 N N -0.558 118.155 118.700 0.022 0.000 2.322 109 N HA 0.281 5.022 4.740 0.002 0.000 0.181 109 N C -0.057 175.456 175.510 0.006 0.000 1.088 109 N CA 0.334 53.389 53.050 0.009 0.000 0.885 109 N CB 0.414 38.900 38.487 -0.002 0.000 1.013 109 N HN 0.743 nan 8.380 nan 0.000 0.472 110 M N 0.885 120.493 119.600 0.014 0.000 2.471 110 M HA 0.326 4.807 4.480 0.002 0.000 0.284 110 M C -1.991 174.320 176.300 0.019 0.000 1.203 110 M CA -0.889 54.416 55.300 0.009 0.000 0.915 110 M CB 1.839 34.440 32.600 0.002 0.000 1.734 110 M HN -0.157 nan 8.290 nan 0.000 0.485 111 V N 0.827 120.747 119.914 0.010 0.000 2.630 111 V HA 0.730 4.851 4.120 0.002 0.000 0.305 111 V C -1.113 174.972 176.094 -0.015 0.000 1.046 111 V CA -0.635 61.671 62.300 0.009 0.000 0.934 111 V CB 1.771 33.599 31.823 0.007 0.000 1.003 111 V HN 0.977 nan 8.190 nan 0.000 0.451 112 K N 4.520 124.917 120.400 -0.006 0.000 2.274 112 K HA 0.760 5.081 4.320 0.002 0.000 0.262 112 K C -0.861 175.688 176.600 -0.085 0.000 0.961 112 K CA -0.801 55.479 56.287 -0.011 0.000 0.833 112 K CB 1.553 34.088 32.500 0.058 0.000 1.102 112 K HN 0.973 nan 8.250 nan 0.000 0.436 113 I N 0.348 120.805 120.570 -0.189 0.000 2.608 113 I HA 0.471 4.642 4.170 0.002 0.000 0.295 113 I C -0.968 174.996 176.117 -0.255 0.000 1.049 113 I CA -0.905 60.119 61.300 -0.460 0.000 1.063 113 I CB 2.203 39.672 38.000 -0.886 0.000 1.248 113 I HN 0.555 nan 8.210 nan 0.000 0.424 114 E N 4.056 124.169 120.200 -0.144 0.000 2.216 114 E HA 0.745 5.096 4.350 0.002 0.000 0.279 114 E C -0.032 176.619 176.600 0.085 0.000 0.997 114 E CA -0.715 55.667 56.400 -0.030 0.000 0.817 114 E CB 1.865 31.519 29.700 -0.076 0.000 1.096 114 E HN 1.060 nan 8.360 nan 0.000 0.393 115 G N 0.918 109.751 108.800 0.055 0.000 2.345 115 G HA2 0.309 4.270 3.960 0.002 0.000 0.310 115 G HA3 0.309 4.270 3.960 0.002 0.000 0.310 115 G C -0.271 174.632 174.900 0.005 0.000 1.476 115 G CA -0.527 44.650 45.100 0.130 0.000 0.978 115 G HN 0.616 nan 8.290 nan 0.000 0.656 116 G N -0.768 108.090 108.800 0.097 0.000 3.182 116 G HA2 0.481 4.442 3.960 0.002 0.000 0.167 116 G HA3 0.481 4.442 3.960 0.002 0.000 0.167 116 G C 1.011 175.905 174.900 -0.010 0.000 1.537 116 G CA 1.012 46.147 45.100 0.058 0.000 1.046 116 G HN 0.977 nan 8.290 nan 0.000 0.580 117 E N 0.013 120.259 120.200 0.076 0.000 2.160 117 E HA -0.139 4.212 4.350 0.002 0.000 0.195 117 E C 2.104 178.756 176.600 0.087 0.000 0.991 117 E CA 1.911 58.348 56.400 0.062 0.000 0.810 117 E CB -0.270 29.482 29.700 0.087 0.000 0.742 117 E HN 0.614 nan 8.360 nan 0.000 0.466 118 W N 0.325 121.644 121.300 0.031 0.000 2.421 118 W HA -0.119 4.542 4.660 0.001 0.000 0.270 118 W C 0.807 177.350 176.519 0.041 0.000 1.233 118 W CA 0.411 57.775 57.345 0.032 0.000 1.226 118 W CB -0.673 28.806 29.460 0.032 0.000 1.121 118 W HN 0.073 nan 8.180 nan 0.000 0.579 119 L N 0.955 121.850 121.223 -0.547 0.000 2.554 119 L HA -0.083 4.258 4.340 0.002 0.000 0.226 119 L C 2.507 179.230 176.870 -0.245 0.000 1.137 119 L CA -0.155 54.323 54.840 -0.603 0.000 0.863 119 L CB -0.394 41.239 42.059 -0.710 0.000 0.985 119 L HN -0.223 nan 8.230 nan 0.000 0.451 120 V N 0.527 120.366 119.914 -0.124 0.000 2.282 120 V HA -0.367 3.754 4.120 0.002 0.000 0.249 120 V C 2.521 178.596 176.094 -0.032 0.000 1.057 120 V CA 2.367 64.631 62.300 -0.059 0.000 1.032 120 V CB -0.334 31.479 31.823 -0.017 0.000 0.645 120 V HN 0.574 nan 8.190 nan 0.000 0.447 121 E N -0.383 119.813 120.200 -0.007 0.000 2.058 121 E HA -0.236 4.115 4.350 0.002 0.000 0.194 121 E C 2.197 178.816 176.600 0.031 0.000 0.997 121 E CA 1.942 58.356 56.400 0.024 0.000 0.801 121 E CB -0.198 29.528 29.700 0.044 0.000 0.746 121 E HN 0.636 nan 8.360 nan 0.000 0.450 122 T N 0.416 114.963 114.554 -0.012 0.000 2.684 122 T HA -0.149 4.202 4.350 0.002 0.000 0.267 122 T C 1.911 176.628 174.700 0.029 0.000 1.036 122 T CA 1.458 63.555 62.100 -0.006 0.000 1.148 122 T CB -0.247 68.560 68.868 -0.102 0.000 0.863 122 T HN 0.039 nan 8.240 nan 0.000 0.436 123 V N 1.508 121.400 119.914 -0.038 0.000 2.295 123 V HA -0.231 3.890 4.120 0.002 0.000 0.246 123 V C 2.633 178.732 176.094 0.007 0.000 1.049 123 V CA 1.705 63.986 62.300 -0.033 0.000 1.024 123 V CB -0.740 31.041 31.823 -0.070 0.000 0.648 123 V HN 0.521 nan 8.190 nan 0.000 0.447 124 Q N -0.783 119.025 119.800 0.013 0.000 2.077 124 Q HA -0.244 4.097 4.340 0.002 0.000 0.206 124 Q C 2.250 178.273 176.000 0.039 0.000 0.989 124 Q CA 2.017 57.833 55.803 0.021 0.000 0.853 124 Q CB -0.247 28.505 28.738 0.023 0.000 0.907 124 Q HN 0.575 nan 8.270 nan 0.000 0.418 125 M N -0.150 119.507 119.600 0.096 0.000 2.236 125 M HA -0.088 4.393 4.480 0.002 0.000 0.266 125 M C 2.107 178.448 176.300 0.068 0.000 1.070 125 M CA 0.930 56.304 55.300 0.124 0.000 1.137 125 M CB -0.085 32.719 32.600 0.340 0.000 1.378 125 M HN 0.192 nan 8.290 nan 0.000 0.426 126 L N 0.138 121.468 121.223 0.177 0.000 2.013 126 L HA -0.257 4.084 4.340 0.002 0.000 0.212 126 L C 2.834 179.700 176.870 -0.007 0.000 1.073 126 L CA 2.099 56.999 54.840 0.100 0.000 0.753 126 L CB -1.103 41.028 42.059 0.120 0.000 0.890 126 L HN 0.475 nan 8.230 nan 0.000 0.432 127 T N -3.775 110.777 114.554 -0.004 0.000 2.821 127 T HA -0.187 4.164 4.350 0.002 0.000 0.267 127 T C 1.605 176.281 174.700 -0.040 0.000 1.046 127 T CA 1.138 63.225 62.100 -0.021 0.000 1.139 127 T CB -0.370 68.489 68.868 -0.016 0.000 0.871 127 T HN 0.350 nan 8.240 nan 0.000 0.454 128 E N 1.345 121.516 120.200 -0.048 0.000 2.097 128 E HA -0.123 4.228 4.350 0.002 0.000 0.196 128 E C 1.961 178.501 176.600 -0.099 0.000 1.000 128 E CA 0.998 57.357 56.400 -0.067 0.000 0.804 128 E CB -0.120 29.536 29.700 -0.074 0.000 0.740 128 E HN 0.534 nan 8.360 nan 0.000 0.454 129 R N -0.599 119.814 120.500 -0.145 0.000 2.449 129 R HA 0.273 4.614 4.340 0.002 0.000 0.262 129 R C 0.434 176.668 176.300 -0.110 0.000 1.006 129 R CA 0.486 56.478 56.100 -0.181 0.000 1.104 129 R CB 0.682 30.763 30.300 -0.364 0.000 1.206 129 R HN 0.123 nan 8.270 nan 0.000 0.538 130 A N -0.602 122.175 122.820 -0.072 0.000 3.168 130 A HA -0.141 4.180 4.320 0.002 0.000 0.249 130 A C 0.133 177.700 177.584 -0.029 0.000 1.280 130 A CA 0.572 52.582 52.037 -0.045 0.000 1.128 130 A CB -1.827 17.148 19.000 -0.042 0.000 1.160 130 A HN 0.112 nan 8.150 nan 0.000 0.900 131 V N 1.377 121.277 119.914 -0.024 0.000 2.328 131 V HA 0.463 4.584 4.120 0.002 0.000 0.278 131 V C -2.168 173.922 176.094 -0.007 0.000 1.021 131 V CA -1.448 60.849 62.300 -0.005 0.000 0.838 131 V CB 1.333 33.167 31.823 0.020 0.000 0.999 131 V HN 0.312 nan 8.190 nan 0.000 0.447 132 P HA 0.269 nan 4.420 nan 0.000 0.271 132 P C -0.785 176.507 177.300 -0.014 0.000 1.218 132 P CA -0.056 63.035 63.100 -0.015 0.000 0.780 132 P CB 0.918 32.608 31.700 -0.017 0.000 0.901 133 V N 2.789 122.690 119.914 -0.022 0.000 2.540 133 V HA 0.296 4.417 4.120 0.002 0.000 0.302 133 V C -0.228 175.848 176.094 -0.029 0.000 1.035 133 V CA -0.526 61.754 62.300 -0.033 0.000 0.873 133 V CB 2.116 33.908 31.823 -0.050 0.000 0.992 133 V HN 0.681 nan 8.190 nan 0.000 0.428 134 C N 4.764 124.049 119.300 -0.026 0.000 2.255 134 C HA 0.796 5.257 4.460 0.002 0.000 0.326 134 C C 1.072 176.050 174.990 -0.020 0.000 1.258 134 C CA -0.225 58.785 59.018 -0.013 0.000 1.676 134 C CB -0.514 27.227 27.740 0.002 0.000 2.314 134 C HN 1.095 nan 8.230 nan 0.000 0.509 135 G N 3.353 112.144 108.800 -0.015 0.000 2.616 135 G HA2 0.418 4.379 3.960 0.002 0.000 0.268 135 G HA3 0.418 4.379 3.960 0.002 0.000 0.268 135 G C -1.063 173.880 174.900 0.073 0.000 1.213 135 G CA -0.031 45.067 45.100 -0.003 0.000 0.926 135 G HN 0.995 nan 8.290 nan 0.000 0.523 136 H N -0.560 118.488 119.070 -0.038 0.000 3.240 136 H HA 0.466 5.023 4.556 0.002 0.000 0.329 136 H C -1.081 174.251 175.328 0.007 0.000 1.024 136 H CA -0.738 55.304 56.048 -0.010 0.000 1.487 136 H CB 0.888 30.651 29.762 0.001 0.000 1.909 136 H HN 0.357 nan 8.280 nan 0.000 0.465 137 L N 4.280 125.672 121.223 0.282 0.000 2.309 137 L HA 0.699 5.040 4.340 0.002 0.000 0.261 137 L C 0.828 177.806 176.870 0.180 0.000 1.021 137 L CA -0.042 54.905 54.840 0.178 0.000 0.823 137 L CB 2.079 44.191 42.059 0.088 0.000 1.366 137 L HN 0.978 nan 8.230 nan 0.000 0.423 138 G N 0.559 109.425 108.800 0.111 0.000 2.709 138 G HA2 -0.214 3.747 3.960 0.002 0.000 0.228 138 G HA3 -0.214 3.747 3.960 0.002 0.000 0.228 138 G C -0.972 173.973 174.900 0.076 0.000 1.215 138 G CA -0.279 44.864 45.100 0.071 0.000 1.003 138 G HN 0.576 nan 8.290 nan 0.000 0.584 139 L N 2.476 123.744 121.223 0.075 0.000 2.418 139 L HA 0.577 4.918 4.340 0.002 0.000 0.274 139 L C 0.784 177.731 176.870 0.127 0.000 1.135 139 L CA 0.585 55.480 54.840 0.091 0.000 0.870 139 L CB 0.724 42.830 42.059 0.078 0.000 1.154 139 L HN 1.013 nan 8.230 nan 0.000 0.462 140 T N 1.687 116.276 114.554 0.057 0.000 3.064 140 T HA 0.381 4.732 4.350 0.002 0.000 0.367 140 T C -2.016 172.705 174.700 0.034 0.000 1.202 140 T CA -1.616 60.433 62.100 -0.084 0.000 1.133 140 T CB 1.230 70.043 68.868 -0.091 0.000 1.074 140 T HN 0.369 nan 8.240 nan 0.000 0.519 141 P HA -0.085 nan 4.420 nan 0.000 0.221 141 P C 1.478 178.880 177.300 0.170 0.000 1.145 141 P CA 0.912 64.164 63.100 0.252 0.000 0.795 141 P CB 0.108 31.945 31.700 0.228 0.000 0.775 142 Q N -0.977 118.888 119.800 0.109 0.000 2.291 142 Q HA -0.042 4.299 4.340 0.002 0.000 0.206 142 Q C 1.156 177.181 176.000 0.041 0.000 0.976 142 Q CA 1.093 56.953 55.803 0.095 0.000 0.875 142 Q CB -0.378 28.483 28.738 0.205 0.000 0.927 142 Q HN 0.215 nan 8.270 nan 0.000 0.450 143 S N -0.185 115.540 115.700 0.043 0.000 2.622 143 S HA 0.046 4.517 4.470 0.002 0.000 0.236 143 S C 1.377 175.937 174.600 -0.067 0.000 0.956 143 S CA -0.203 57.998 58.200 0.002 0.000 0.971 143 S CB 0.566 63.784 63.200 0.030 0.000 0.782 143 S HN 0.227 nan 8.310 nan 0.000 0.468 144 V N 3.163 123.010 119.914 -0.112 0.000 2.324 144 V HA -0.253 3.868 4.120 0.002 0.000 0.250 144 V C 1.723 177.681 176.094 -0.228 0.000 1.060 144 V CA 1.974 64.114 62.300 -0.267 0.000 1.042 144 V CB -0.418 31.152 31.823 -0.423 0.000 0.650 144 V HN 0.569 nan 8.190 nan 0.000 0.450 145 N N -0.068 118.527 118.700 -0.174 0.000 2.331 145 N HA -0.063 4.678 4.740 0.002 0.000 0.180 145 N C 1.773 177.219 175.510 -0.107 0.000 1.019 145 N CA 1.577 54.543 53.050 -0.141 0.000 0.881 145 N CB -0.104 38.303 38.487 -0.134 0.000 0.972 145 N HN 0.425 nan 8.380 nan 0.000 0.435 146 I N 1.380 121.895 120.570 -0.092 0.000 2.090 146 I HA -0.233 3.938 4.170 0.002 0.000 0.236 146 I C 2.632 178.705 176.117 -0.074 0.000 1.064 146 I CA 1.447 62.705 61.300 -0.070 0.000 1.324 146 I CB -1.552 36.416 38.000 -0.052 0.000 1.044 146 I HN 0.056 nan 8.210 nan 0.000 0.399 147 F N 0.537 120.436 119.950 -0.085 0.000 2.661 147 F HA 0.389 4.917 4.527 0.002 0.000 0.298 147 F C 1.936 177.672 175.800 -0.107 0.000 1.137 147 F CA 0.582 58.532 58.000 -0.084 0.000 1.454 147 F CB -1.291 37.662 39.000 -0.078 0.000 1.103 147 F HN 0.356 nan 8.300 nan 0.000 0.577 148 G N -0.446 108.271 108.800 -0.138 0.000 2.273 148 G HA2 0.328 4.289 3.960 0.002 0.000 0.280 148 G HA3 0.328 4.289 3.960 0.002 0.000 0.280 148 G C 0.772 175.560 174.900 -0.186 0.000 1.047 148 G CA 0.555 45.567 45.100 -0.146 0.000 0.869 148 G HN 2.617 nan 8.290 nan 0.000 0.502 149 G N -1.999 106.620 108.800 -0.302 0.000 2.337 149 G HA2 0.541 4.502 3.960 0.002 0.000 0.298 149 G HA3 0.541 4.502 3.960 0.002 0.000 0.298 149 G C -1.168 173.462 174.900 -0.451 0.000 1.335 149 G CA -0.500 44.382 45.100 -0.364 0.000 0.875 149 G HN 0.867 nan 8.290 nan 0.000 0.579 150 Y N 0.662 120.964 120.300 0.003 0.000 2.388 150 Y HA 0.718 5.269 4.550 0.001 0.000 0.328 150 Y C 0.342 176.241 175.900 -0.002 0.000 0.963 150 Y CA -0.745 57.362 58.100 0.012 0.000 1.240 150 Y CB 1.981 40.467 38.460 0.043 0.000 1.118 150 Y HN 0.389 nan 8.280 nan 0.000 0.484 151 K N 0.920 121.370 120.400 0.084 0.000 2.444 151 K HA 0.585 4.906 4.320 0.002 0.000 0.252 151 K C -1.101 175.453 176.600 -0.077 0.000 0.993 151 K CA -1.014 55.269 56.287 -0.006 0.000 0.847 151 K CB 2.158 34.644 32.500 -0.022 0.000 1.340 151 K HN 0.264 nan 8.250 nan 0.000 0.446 152 V N 3.438 123.239 119.914 -0.189 0.000 2.540 152 V HA 0.006 4.127 4.120 0.002 0.000 0.297 152 V C -0.019 175.992 176.094 -0.139 0.000 1.024 152 V CA 0.091 62.220 62.300 -0.285 0.000 1.105 152 V CB 0.385 31.938 31.823 -0.450 0.000 0.938 152 V HN 0.500 nan 8.190 nan 0.000 0.482 153 Q N 2.808 122.547 119.800 -0.102 0.000 2.215 153 Q HA 0.565 4.906 4.340 0.002 0.000 0.256 153 Q C 1.151 177.133 176.000 -0.030 0.000 0.972 153 Q CA 0.156 55.932 55.803 -0.044 0.000 0.889 153 Q CB 1.545 30.275 28.738 -0.014 0.000 1.281 153 Q HN 1.039 nan 8.270 nan 0.000 0.456 154 G N 0.999 109.794 108.800 -0.009 0.000 2.175 154 G HA2 -0.267 3.694 3.960 0.002 0.000 0.244 154 G HA3 -0.267 3.694 3.960 0.002 0.000 0.244 154 G C 0.059 174.964 174.900 0.007 0.000 0.982 154 G CA -0.037 45.065 45.100 0.003 0.000 0.641 154 G HN 0.427 nan 8.290 nan 0.000 0.527 155 R N 0.549 121.050 120.500 0.002 0.000 2.537 155 R HA 0.479 4.820 4.340 0.002 0.000 0.280 155 R C 1.045 177.354 176.300 0.015 0.000 1.058 155 R CA 0.870 56.977 56.100 0.013 0.000 1.057 155 R CB 0.532 30.837 30.300 0.009 0.000 0.973 155 R HN 1.570 nan 8.270 nan 0.000 0.438 156 G N 2.253 111.066 108.800 0.021 0.000 2.758 156 G HA2 -0.213 3.748 3.960 0.002 0.000 0.686 156 G HA3 -0.213 3.748 3.960 0.002 0.000 0.686 156 G C -0.070 174.841 174.900 0.018 0.000 1.389 156 G CA -0.399 44.712 45.100 0.019 0.000 0.845 156 G HN 0.634 nan 8.290 nan 0.000 0.572 157 D N -0.081 120.330 120.400 0.017 0.000 2.097 157 D HA -0.068 4.573 4.640 0.002 0.000 0.197 157 D C 2.045 178.355 176.300 0.016 0.000 0.984 157 D CA 1.462 55.472 54.000 0.017 0.000 0.826 157 D CB -0.108 40.702 40.800 0.015 0.000 0.973 157 D HN 0.685 nan 8.370 nan 0.000 0.460 158 E N 0.723 120.931 120.200 0.014 0.000 2.038 158 E HA -0.189 4.162 4.350 0.002 0.000 0.195 158 E C 2.006 178.615 176.600 0.016 0.000 1.000 158 E CA 1.215 57.623 56.400 0.014 0.000 0.803 158 E CB 0.010 29.717 29.700 0.012 0.000 0.750 158 E HN 0.142 nan 8.360 nan 0.000 0.448 159 A N 0.620 123.449 122.820 0.015 0.000 1.930 159 A HA -0.072 4.249 4.320 0.002 0.000 0.217 159 A C 2.395 179.990 177.584 0.019 0.000 1.175 159 A CA 1.698 53.745 52.037 0.016 0.000 0.627 159 A CB -1.075 17.932 19.000 0.012 0.000 0.815 159 A HN 0.463 nan 8.150 nan 0.000 0.443 160 G N -0.257 108.554 108.800 0.018 0.000 2.418 160 G HA2 -0.216 3.745 3.960 0.002 0.000 0.217 160 G HA3 -0.216 3.745 3.960 0.002 0.000 0.217 160 G C 1.137 176.049 174.900 0.020 0.000 1.158 160 G CA 1.215 46.326 45.100 0.019 0.000 0.771 160 G HN 0.440 nan 8.290 nan 0.000 0.545 161 D N -0.205 120.206 120.400 0.019 0.000 2.144 161 D HA -0.069 4.572 4.640 0.002 0.000 0.200 161 D C 2.459 178.772 176.300 0.022 0.000 0.978 161 D CA 1.047 55.059 54.000 0.019 0.000 0.833 161 D CB -0.228 40.583 40.800 0.018 0.000 0.961 161 D HN 0.317 nan 8.370 nan 0.000 0.470 162 Q N 0.270 120.084 119.800 0.024 0.000 2.124 162 Q HA -0.052 4.289 4.340 0.002 0.000 0.202 162 Q C 2.062 178.081 176.000 0.032 0.000 0.977 162 Q CA 0.976 56.796 55.803 0.029 0.000 0.850 162 Q CB -0.426 28.330 28.738 0.031 0.000 0.901 162 Q HN 0.266 nan 8.270 nan 0.000 0.429 163 L N -0.520 120.721 121.223 0.029 0.000 2.056 163 L HA -0.129 4.212 4.340 0.002 0.000 0.207 163 L C 2.120 179.005 176.870 0.026 0.000 1.078 163 L CA 0.902 55.761 54.840 0.031 0.000 0.749 163 L CB -0.454 41.621 42.059 0.027 0.000 0.901 163 L HN 0.359 nan 8.230 nan 0.000 0.433 164 L N -1.308 119.928 121.223 0.022 0.000 2.017 164 L HA -0.222 4.119 4.340 0.002 0.000 0.208 164 L C 2.667 179.549 176.870 0.018 0.000 1.073 164 L CA 2.150 57.001 54.840 0.018 0.000 0.745 164 L CB -0.833 41.236 42.059 0.017 0.000 0.894 164 L HN 0.278 nan 8.230 nan 0.000 0.432 165 S N -0.792 114.920 115.700 0.021 0.000 2.359 165 S HA -0.219 4.252 4.470 0.002 0.000 0.224 165 S C 1.748 176.362 174.600 0.023 0.000 1.035 165 S CA 1.637 59.850 58.200 0.021 0.000 1.018 165 S CB -0.519 62.696 63.200 0.024 0.000 0.876 165 S HN 0.627 nan 8.310 nan 0.000 0.448 166 D N 1.350 121.767 120.400 0.028 0.000 2.117 166 D HA -0.013 4.628 4.640 0.002 0.000 0.197 166 D C 2.256 178.565 176.300 0.015 0.000 0.987 166 D CA 1.306 55.322 54.000 0.027 0.000 0.829 166 D CB -0.732 40.092 40.800 0.040 0.000 0.961 166 D HN 0.501 nan 8.370 nan 0.000 0.460 167 A N 0.724 123.554 122.820 0.017 0.000 1.883 167 A HA -0.144 4.177 4.320 0.002 0.000 0.217 167 A C 2.411 179.999 177.584 0.006 0.000 1.186 167 A CA 1.035 53.079 52.037 0.011 0.000 0.624 167 A CB -0.852 18.155 19.000 0.012 0.000 0.822 167 A HN 0.211 nan 8.150 nan 0.000 0.444 168 L N -0.875 120.353 121.223 0.009 0.000 2.083 168 L HA -0.179 4.162 4.340 0.002 0.000 0.209 168 L C 3.080 179.952 176.870 0.004 0.000 1.083 168 L CA 1.010 55.854 54.840 0.007 0.000 0.752 168 L CB -0.470 41.594 42.059 0.009 0.000 0.899 168 L HN 0.445 nan 8.230 nan 0.000 0.433 169 A N -0.026 122.797 122.820 0.005 0.000 1.898 169 A HA -0.141 4.180 4.320 0.002 0.000 0.216 169 A C 2.240 179.818 177.584 -0.010 0.000 1.181 169 A CA 1.307 53.344 52.037 0.002 0.000 0.620 169 A CB -0.615 18.390 19.000 0.007 0.000 0.819 169 A HN 0.346 nan 8.150 nan 0.000 0.442 170 L N -0.804 120.410 121.223 -0.016 0.000 2.056 170 L HA -0.190 4.151 4.340 0.002 0.000 0.207 170 L C 2.683 179.541 176.870 -0.021 0.000 1.078 170 L CA 1.793 56.616 54.840 -0.030 0.000 0.749 170 L CB -0.476 41.563 42.059 -0.034 0.000 0.901 170 L HN 0.612 nan 8.230 nan 0.000 0.433 171 E N 0.602 120.795 120.200 -0.011 0.000 2.077 171 E HA -0.252 4.099 4.350 0.002 0.000 0.193 171 E C 2.194 178.789 176.600 -0.008 0.000 0.989 171 E CA 1.252 57.648 56.400 -0.008 0.000 0.800 171 E CB -0.005 29.694 29.700 -0.001 0.000 0.746 171 E HN 0.444 nan 8.360 nan 0.000 0.452 172 A N 0.981 123.797 122.820 -0.005 0.000 1.972 172 A HA -0.040 4.281 4.320 0.002 0.000 0.219 172 A C 2.281 179.862 177.584 -0.006 0.000 1.169 172 A CA 1.577 53.612 52.037 -0.003 0.000 0.635 172 A CB -0.514 18.486 19.000 0.000 0.000 0.810 172 A HN 0.402 nan 8.150 nan 0.000 0.446 173 A N -2.133 120.680 122.820 -0.011 0.000 2.167 173 A HA 0.398 4.719 4.320 0.002 0.000 0.214 173 A C 1.731 179.307 177.584 -0.014 0.000 1.151 173 A CA 1.454 53.483 52.037 -0.013 0.000 0.735 173 A CB -0.534 18.452 19.000 -0.023 0.000 0.802 173 A HN 1.765 nan 8.150 nan 0.000 0.467 174 G N -2.601 106.190 108.800 -0.015 0.000 2.227 174 G HA2 0.227 4.188 3.960 0.002 0.000 0.168 174 G HA3 0.227 4.188 3.960 0.002 0.000 0.168 174 G C 0.325 175.213 174.900 -0.019 0.000 1.006 174 G CA -0.004 45.087 45.100 -0.016 0.000 0.684 174 G HN 1.392 nan 8.290 nan 0.000 0.489 175 A N 0.054 122.860 122.820 -0.023 0.000 2.511 175 A HA 0.607 4.928 4.320 0.002 0.000 0.242 175 A C 1.034 178.609 177.584 -0.016 0.000 1.069 175 A CA 1.102 53.124 52.037 -0.024 0.000 0.763 175 A CB 0.324 19.307 19.000 -0.029 0.000 1.001 175 A HN 0.461 nan 8.150 nan 0.000 0.498 176 Q N 0.766 120.557 119.800 -0.015 0.000 2.319 176 Q HA 0.414 4.755 4.340 0.002 0.000 0.209 176 Q C -0.523 175.477 176.000 -0.001 0.000 0.884 176 Q CA 0.348 56.144 55.803 -0.012 0.000 0.938 176 Q CB 0.359 29.085 28.738 -0.020 0.000 1.098 176 Q HN 0.721 nan 8.270 nan 0.000 0.517 177 L N 0.449 121.674 121.223 0.004 0.000 2.469 177 L HA 0.523 4.864 4.340 0.002 0.000 0.256 177 L C -1.803 175.074 176.870 0.012 0.000 1.006 177 L CA -1.128 53.725 54.840 0.022 0.000 0.832 177 L CB 2.383 44.461 42.059 0.032 0.000 1.421 177 L HN -0.049 nan 8.230 nan 0.000 0.410 178 L N 1.750 122.982 121.223 0.016 0.000 2.436 178 L HA 0.649 4.990 4.340 0.002 0.000 0.268 178 L C -1.316 175.537 176.870 -0.028 0.000 0.974 178 L CA -0.314 54.525 54.840 -0.002 0.000 0.826 178 L CB 2.141 44.200 42.059 0.001 0.000 1.291 178 L HN 0.219 nan 8.230 nan 0.000 0.406 179 V N 5.900 125.772 119.914 -0.071 0.000 2.439 179 V HA 0.478 4.599 4.120 0.002 0.000 0.282 179 V C -0.089 175.912 176.094 -0.155 0.000 1.039 179 V CA -0.453 61.745 62.300 -0.170 0.000 0.913 179 V CB 1.506 33.113 31.823 -0.360 0.000 0.983 179 V HN 0.609 nan 8.190 nan 0.000 0.460 180 L N 4.669 125.811 121.223 -0.134 0.000 2.333 180 L HA 0.610 4.951 4.340 0.002 0.000 0.280 180 L C -0.182 176.619 176.870 -0.115 0.000 1.004 180 L CA -0.274 54.517 54.840 -0.082 0.000 0.820 180 L CB 1.871 43.898 42.059 -0.054 0.000 1.247 180 L HN 0.701 nan 8.230 nan 0.000 0.416 181 E N 2.902 123.060 120.200 -0.069 0.000 2.191 181 E HA 0.274 4.625 4.350 0.002 0.000 0.263 181 E C -0.810 175.744 176.600 -0.075 0.000 0.881 181 E CA -0.508 55.832 56.400 -0.100 0.000 0.757 181 E CB 1.428 31.113 29.700 -0.025 0.000 1.147 181 E HN 0.798 nan 8.360 nan 0.000 0.414 182 C N 3.345 122.578 119.300 -0.111 0.000 3.873 182 C HA -0.116 4.345 4.460 0.002 0.000 0.302 182 C C 0.227 175.154 174.990 -0.106 0.000 1.266 182 C CA 0.596 59.554 59.018 -0.100 0.000 2.185 182 C CB -3.330 24.295 27.740 -0.191 0.000 1.380 182 C HN 0.516 nan 8.230 nan 0.000 0.623 183 V N -2.440 117.470 119.914 -0.005 0.000 3.040 183 V HA 0.951 5.071 4.120 0.002 0.000 0.312 183 V C -2.568 173.558 176.094 0.054 0.000 1.115 183 V CA -2.551 59.746 62.300 -0.005 0.000 0.998 183 V CB 1.950 33.771 31.823 -0.002 0.000 1.042 183 V HN 0.040 nan 8.190 nan 0.000 0.433 184 P HA 0.167 nan 4.420 nan 0.000 0.266 184 P C 1.148 178.444 177.300 -0.007 0.000 1.195 184 P CA 0.129 63.250 63.100 0.035 0.000 0.768 184 P CB 0.794 32.528 31.700 0.056 0.000 0.838 185 V N 2.672 122.528 119.914 -0.095 0.000 2.324 185 V HA -0.286 3.835 4.120 0.002 0.000 0.250 185 V C 2.060 178.157 176.094 0.005 0.000 1.060 185 V CA 2.078 64.335 62.300 -0.072 0.000 1.042 185 V CB -1.159 30.589 31.823 -0.125 0.000 0.650 185 V HN 0.530 nan 8.190 nan 0.000 0.450 186 E N -0.050 120.184 120.200 0.056 0.000 2.085 186 E HA -0.220 4.131 4.350 0.002 0.000 0.194 186 E C 1.909 178.531 176.600 0.037 0.000 0.994 186 E CA 1.170 57.609 56.400 0.065 0.000 0.801 186 E CB -0.550 29.206 29.700 0.093 0.000 0.743 186 E HN 0.469 nan 8.360 nan 0.000 0.453 187 L N 0.325 121.567 121.223 0.032 0.000 2.056 187 L HA -0.044 4.297 4.340 0.002 0.000 0.207 187 L C 2.043 178.919 176.870 0.010 0.000 1.078 187 L CA 2.037 56.890 54.840 0.021 0.000 0.749 187 L CB -0.917 41.154 42.059 0.020 0.000 0.901 187 L HN 0.116 nan 8.230 nan 0.000 0.433 188 A N -0.602 122.220 122.820 0.002 0.000 1.940 188 A HA -0.285 4.036 4.320 0.002 0.000 0.219 188 A C 2.465 180.043 177.584 -0.009 0.000 1.176 188 A CA 2.072 54.102 52.037 -0.011 0.000 0.631 188 A CB -0.641 18.344 19.000 -0.025 0.000 0.814 188 A HN 0.516 nan 8.150 nan 0.000 0.446 189 K N -0.515 119.883 120.400 -0.002 0.000 2.026 189 K HA -0.149 4.172 4.320 0.002 0.000 0.208 189 K C 2.308 178.911 176.600 0.005 0.000 1.048 189 K CA 1.367 57.654 56.287 0.001 0.000 0.929 189 K CB -0.191 32.315 32.500 0.009 0.000 0.713 189 K HN 0.435 nan 8.250 nan 0.000 0.439 190 R N 0.359 120.865 120.500 0.010 0.000 2.083 190 R HA -0.111 4.230 4.340 0.002 0.000 0.237 190 R C 2.369 178.674 176.300 0.009 0.000 1.137 190 R CA 1.878 57.984 56.100 0.011 0.000 0.951 190 R CB -0.325 29.983 30.300 0.015 0.000 0.851 190 R HN 0.284 nan 8.270 nan 0.000 0.434 191 I N -0.254 120.320 120.570 0.007 0.000 2.286 191 I HA -0.219 3.952 4.170 0.002 0.000 0.245 191 I C 2.059 178.178 176.117 0.004 0.000 1.104 191 I CA 1.244 62.548 61.300 0.006 0.000 1.397 191 I CB -0.379 37.624 38.000 0.004 0.000 1.072 191 I HN 0.176 nan 8.210 nan 0.000 0.417 192 T N 0.270 114.824 114.554 -0.001 0.000 2.746 192 T HA -0.181 4.170 4.350 0.002 0.000 0.267 192 T C 1.726 176.430 174.700 0.006 0.000 1.039 192 T CA 1.380 63.480 62.100 -0.001 0.000 1.142 192 T CB -0.231 68.630 68.868 -0.011 0.000 0.866 192 T HN 0.402 nan 8.240 nan 0.000 0.444 193 E N 0.725 120.928 120.200 0.006 0.000 2.208 193 E HA 0.052 4.403 4.350 0.002 0.000 0.193 193 E C 2.371 178.977 176.600 0.010 0.000 0.988 193 E CA 0.735 57.140 56.400 0.009 0.000 0.828 193 E CB -0.086 29.619 29.700 0.008 0.000 0.763 193 E HN 0.461 nan 8.360 nan 0.000 0.478 194 A N 0.498 123.324 122.820 0.009 0.000 2.072 194 A HA 0.031 4.351 4.320 0.002 0.000 0.216 194 A C 0.852 178.442 177.584 0.010 0.000 1.156 194 A CA 0.328 52.371 52.037 0.010 0.000 0.701 194 A CB 0.152 19.158 19.000 0.010 0.000 0.816 194 A HN 0.029 nan 8.150 nan 0.000 0.458 195 L N -1.129 120.100 121.223 0.011 0.000 2.307 195 L HA 0.560 4.901 4.340 0.002 0.000 0.282 195 L C 1.384 178.263 176.870 0.015 0.000 1.051 195 L CA 0.410 55.257 54.840 0.012 0.000 0.804 195 L CB 1.454 43.520 42.059 0.012 0.000 1.197 195 L HN 0.177 nan 8.230 nan 0.000 0.431 196 A N 4.569 127.397 122.820 0.013 0.000 1.970 196 A HA 0.063 4.384 4.320 0.002 0.000 0.216 196 A C 0.990 178.587 177.584 0.020 0.000 1.170 196 A CA 0.547 52.593 52.037 0.015 0.000 0.645 196 A CB -0.766 18.240 19.000 0.009 0.000 0.816 196 A HN 0.691 nan 8.150 nan 0.000 0.447 197 I N -2.032 118.549 120.570 0.018 0.000 2.836 197 I HA 0.346 4.517 4.170 0.002 0.000 0.285 197 I C -2.762 173.384 176.117 0.047 0.000 1.174 197 I CA -2.127 59.188 61.300 0.025 0.000 1.405 197 I CB 0.163 38.172 38.000 0.015 0.000 1.385 197 I HN -0.097 nan 8.210 nan 0.000 0.594 198 P HA 0.170 nan 4.420 nan 0.000 0.271 198 P C -0.916 176.442 177.300 0.097 0.000 1.216 198 P CA -0.145 63.036 63.100 0.135 0.000 0.776 198 P CB 0.960 32.810 31.700 0.250 0.000 0.881 199 V N 4.982 124.933 119.914 0.062 0.000 2.448 199 V HA 0.394 4.515 4.120 0.002 0.000 0.295 199 V C 0.203 176.268 176.094 -0.049 0.000 1.025 199 V CA -0.423 61.881 62.300 0.006 0.000 0.859 199 V CB 1.394 33.209 31.823 -0.012 0.000 0.988 199 V HN 0.391 nan 8.190 nan 0.000 0.431 200 I N 3.875 124.409 120.570 -0.059 0.000 2.378 200 I HA 0.638 4.809 4.170 0.002 0.000 0.291 200 I C 0.772 176.813 176.117 -0.126 0.000 0.992 200 I CA -0.186 61.041 61.300 -0.121 0.000 1.154 200 I CB 1.817 39.786 38.000 -0.050 0.000 1.315 200 I HN 0.722 nan 8.210 nan 0.000 0.448 201 G N 6.489 115.203 108.800 -0.143 0.000 2.389 201 G HA2 0.736 4.697 3.960 0.002 0.000 0.328 201 G HA3 0.736 4.697 3.960 0.002 0.000 0.328 201 G C -1.181 173.639 174.900 -0.133 0.000 1.133 201 G CA -0.481 44.539 45.100 -0.133 0.000 0.891 201 G HN 0.604 nan 8.290 nan 0.000 0.485 202 I N 0.853 121.318 120.570 -0.175 0.000 2.548 202 I HA 0.509 4.680 4.170 0.002 0.000 0.287 202 I C 0.764 176.656 176.117 -0.375 0.000 1.103 202 I CA 0.122 61.276 61.300 -0.242 0.000 1.049 202 I CB 1.388 39.232 38.000 -0.260 0.000 1.232 202 I HN 1.088 nan 8.210 nan 0.000 0.429 203 G N 4.827 113.441 108.800 -0.310 0.000 2.179 203 G HA2 -0.274 3.687 3.960 0.002 0.000 0.257 203 G HA3 -0.274 3.687 3.960 0.002 0.000 0.257 203 G C 0.500 175.439 174.900 0.065 0.000 1.010 203 G CA 0.501 45.552 45.100 -0.081 0.000 0.736 203 G HN 1.211 nan 8.290 nan 0.000 0.513 204 A N -0.691 122.101 122.820 -0.047 0.000 2.508 204 A HA 0.728 5.049 4.320 0.002 0.000 0.257 204 A C 1.907 179.446 177.584 -0.074 0.000 1.226 204 A CA 1.340 53.356 52.037 -0.035 0.000 0.947 204 A CB -0.013 18.948 19.000 -0.064 0.000 1.079 204 A HN 2.548 nan 8.150 nan 0.000 0.531 205 G N 1.069 109.801 108.800 -0.113 0.000 2.741 205 G HA2 -0.239 3.722 3.960 0.002 0.000 0.222 205 G HA3 -0.239 3.722 3.960 0.002 0.000 0.222 205 G C 0.173 174.989 174.900 -0.140 0.000 1.364 205 G CA 0.055 45.072 45.100 -0.138 0.000 0.866 205 G HN 1.060 nan 8.290 nan 0.000 0.555 206 N N -0.289 118.338 118.700 -0.122 0.000 2.314 206 N HA 0.080 4.821 4.740 0.002 0.000 0.200 206 N C 1.944 177.402 175.510 -0.086 0.000 1.135 206 N CA 1.665 54.646 53.050 -0.114 0.000 0.835 206 N CB 0.044 38.477 38.487 -0.090 0.000 0.989 206 N HN 1.494 nan 8.380 nan 0.000 0.478 207 V N -2.661 117.210 119.914 -0.072 0.000 3.306 207 V HA 0.097 4.218 4.120 0.002 0.000 0.264 207 V C 0.986 177.044 176.094 -0.061 0.000 1.149 207 V CA 0.631 62.900 62.300 -0.052 0.000 1.143 207 V CB -1.496 30.309 31.823 -0.031 0.000 0.767 207 V HN 0.333 nan 8.190 nan 0.000 0.476 208 T N -1.839 112.662 114.554 -0.088 0.000 2.788 208 T HA 0.191 4.542 4.350 0.002 0.000 0.287 208 T C 0.675 175.293 174.700 -0.136 0.000 1.007 208 T CA 0.235 62.274 62.100 -0.102 0.000 1.005 208 T CB 0.913 69.708 68.868 -0.122 0.000 1.012 208 T HN 0.329 nan 8.240 nan 0.000 0.530 209 D N 0.626 120.943 120.400 -0.137 0.000 2.183 209 D HA 0.144 4.785 4.640 0.002 0.000 0.203 209 D C 1.099 177.079 176.300 -0.534 0.000 0.969 209 D CA 1.113 55.022 54.000 -0.152 0.000 0.842 209 D CB -0.138 40.684 40.800 0.035 0.000 0.957 209 D HN 0.788 nan 8.370 nan 0.000 0.484 210 G N -0.769 107.598 108.800 -0.722 0.000 2.788 210 G HA2 0.492 4.453 3.960 0.002 0.000 0.293 210 G HA3 0.492 4.453 3.960 0.002 0.000 0.293 210 G C -1.397 173.212 174.900 -0.486 0.000 1.392 210 G CA -0.482 43.966 45.100 -1.088 0.000 0.810 210 G HN -0.225 nan 8.290 nan 0.000 0.508 211 Q N -0.753 118.838 119.800 -0.347 0.000 2.421 211 Q HA 0.538 4.879 4.340 0.002 0.000 0.280 211 Q C -1.441 174.573 176.000 0.024 0.000 1.085 211 Q CA -0.656 55.089 55.803 -0.096 0.000 0.807 211 Q CB 3.136 31.899 28.738 0.041 0.000 1.405 211 Q HN 0.609 nan 8.270 nan 0.000 0.419 212 I N 1.790 122.393 120.570 0.055 0.000 2.433 212 I HA 0.432 4.603 4.170 0.002 0.000 0.292 212 I C -1.598 174.565 176.117 0.077 0.000 1.001 212 I CA -0.973 60.367 61.300 0.068 0.000 1.119 212 I CB 1.254 39.250 38.000 -0.007 0.000 1.289 212 I HN 0.475 nan 8.210 nan 0.000 0.438 213 L N 8.219 129.427 121.223 -0.026 0.000 2.341 213 L HA 0.539 4.880 4.340 0.002 0.000 0.278 213 L C -1.022 175.707 176.870 -0.235 0.000 1.005 213 L CA -0.499 54.188 54.840 -0.255 0.000 0.818 213 L CB 1.912 43.388 42.059 -0.971 0.000 1.259 213 L HN 0.370 nan 8.230 nan 0.000 0.418 214 V N 7.090 126.914 119.914 -0.150 0.000 2.387 214 V HA 0.012 4.133 4.120 0.002 0.000 0.260 214 V C 1.468 177.434 176.094 -0.213 0.000 1.054 214 V CA 0.147 62.400 62.300 -0.079 0.000 0.967 214 V CB 0.565 32.407 31.823 0.031 0.000 1.036 214 V HN 1.037 nan 8.190 nan 0.000 0.481 215 M N 2.537 122.004 119.600 -0.221 0.000 2.149 215 M HA -0.163 4.318 4.480 0.002 0.000 0.261 215 M C 1.619 177.572 176.300 -0.579 0.000 1.064 215 M CA 2.103 57.112 55.300 -0.485 0.000 1.102 215 M CB -0.797 31.660 32.600 -0.238 0.000 1.369 215 M HN 0.592 nan 8.290 nan 0.000 0.408 216 H N 1.031 119.968 119.070 -0.221 0.000 2.457 216 H HA -0.042 4.515 4.556 0.002 0.000 0.294 216 H C 1.550 176.774 175.328 -0.172 0.000 1.064 216 H CA 1.835 57.795 56.048 -0.147 0.000 1.330 216 H CB -0.256 29.475 29.762 -0.051 0.000 1.395 216 H HN 0.517 nan 8.280 nan 0.000 0.541 217 D N 0.048 120.382 120.400 -0.111 0.000 2.137 217 D HA -0.014 4.627 4.640 0.002 0.000 0.202 217 D C 2.279 178.419 176.300 -0.267 0.000 0.970 217 D CA 1.016 54.924 54.000 -0.154 0.000 0.837 217 D CB -0.343 40.372 40.800 -0.140 0.000 0.981 217 D HN 0.378 nan 8.370 nan 0.000 0.475 218 A N 0.557 123.091 122.820 -0.476 0.000 2.032 218 A HA -0.167 4.154 4.320 0.002 0.000 0.221 218 A C 1.076 178.338 177.584 -0.538 0.000 1.165 218 A CA 1.126 52.792 52.037 -0.619 0.000 0.645 218 A CB -0.608 17.782 19.000 -1.017 0.000 0.807 218 A HN 0.184 nan 8.150 nan 0.000 0.453 219 F N -1.031 118.908 119.950 -0.019 0.000 2.708 219 F HA 0.461 4.989 4.527 0.001 0.000 0.300 219 F C 1.556 177.360 175.800 0.007 0.000 1.118 219 F CA -0.916 57.092 58.000 0.014 0.000 1.307 219 F CB -0.641 38.382 39.000 0.039 0.000 0.986 219 F HN 0.230 nan 8.300 nan 0.000 0.522 220 G N 0.873 109.713 108.800 0.066 0.000 2.258 220 G HA2 -0.347 3.614 3.960 0.002 0.000 0.274 220 G HA3 -0.347 3.614 3.960 0.002 0.000 0.274 220 G C 1.170 176.116 174.900 0.077 0.000 1.021 220 G CA 0.949 46.077 45.100 0.047 0.000 0.798 220 G HN 0.493 nan 8.290 nan 0.000 0.507 221 I N -0.219 120.412 120.570 0.101 0.000 2.233 221 I HA -0.110 4.061 4.170 0.002 0.000 0.243 221 I C 2.900 179.080 176.117 0.105 0.000 1.093 221 I CA 1.876 63.257 61.300 0.134 0.000 1.380 221 I CB -0.585 37.530 38.000 0.191 0.000 1.067 221 I HN 0.216 nan 8.210 nan 0.000 0.413 222 T N 0.466 115.072 114.554 0.087 0.000 2.720 222 T HA -0.025 4.326 4.350 0.002 0.000 0.268 222 T C 1.186 175.900 174.700 0.023 0.000 1.037 222 T CA 1.174 63.299 62.100 0.043 0.000 1.144 222 T CB -0.733 68.147 68.868 0.020 0.000 0.864 222 T HN 0.681 nan 8.240 nan 0.000 0.444 223 G N 0.538 109.347 108.800 0.014 0.000 2.641 223 G HA2 0.200 4.161 3.960 0.002 0.000 0.254 223 G HA3 0.200 4.161 3.960 0.002 0.000 0.254 223 G C 0.567 175.469 174.900 0.003 0.000 1.315 223 G CA -0.340 44.764 45.100 0.007 0.000 0.907 223 G HN 1.430 nan 8.290 nan 0.000 0.572 224 G N -1.251 107.557 108.800 0.014 0.000 2.575 224 G HA2 -0.108 3.853 3.960 0.002 0.000 0.267 224 G HA3 -0.108 3.853 3.960 0.002 0.000 0.267 224 G C 0.303 175.228 174.900 0.041 0.000 1.264 224 G CA 1.137 46.258 45.100 0.035 0.000 0.935 224 G HN 2.164 nan 8.290 nan 0.000 0.568 225 H N 1.496 120.550 119.070 -0.026 0.000 2.864 225 H HA 0.429 4.986 4.556 0.001 0.000 0.281 225 H C 1.232 176.524 175.328 -0.060 0.000 1.093 225 H CA 0.201 56.227 56.048 -0.036 0.000 1.453 225 H CB -0.154 29.593 29.762 -0.026 0.000 1.462 225 H HN 0.632 nan 8.280 nan 0.000 0.480 226 I N 3.656 124.038 120.570 -0.312 0.000 2.823 226 I HA 0.362 4.533 4.170 0.002 0.000 0.290 226 I C -2.353 173.556 176.117 -0.347 0.000 1.091 226 I CA -2.298 58.843 61.300 -0.265 0.000 1.365 226 I CB 0.391 38.248 38.000 -0.240 0.000 1.427 226 I HN 0.349 nan 8.210 nan 0.000 0.583 227 P HA 0.018 nan 4.420 nan 0.000 0.267 227 P C 0.258 177.278 177.300 -0.467 0.000 1.200 227 P CA -0.270 62.555 63.100 -0.458 0.000 0.772 227 P CB 0.602 31.685 31.700 -1.028 0.000 0.855 228 K N 2.149 122.423 120.400 -0.211 0.000 2.113 228 K HA -0.197 4.124 4.320 0.002 0.000 0.208 228 K C 1.474 178.028 176.600 -0.076 0.000 1.047 228 K CA 1.782 58.013 56.287 -0.094 0.000 0.928 228 K CB -0.480 32.041 32.500 0.034 0.000 0.716 228 K HN 0.536 nan 8.250 nan 0.000 0.446 229 F N -0.586 119.403 119.950 0.065 0.000 2.780 229 F HA 0.358 4.886 4.527 0.001 0.000 0.299 229 F C 0.549 176.403 175.800 0.090 0.000 1.146 229 F CA -0.519 57.507 58.000 0.043 0.000 1.428 229 F CB -0.457 38.575 39.000 0.053 0.000 1.115 229 F HN -0.100 nan 8.300 nan 0.000 0.583 230 A N 1.171 123.892 122.820 -0.166 0.000 2.269 230 A HA 0.665 4.986 4.320 0.002 0.000 0.319 230 A C -0.408 177.101 177.584 -0.125 0.000 1.110 230 A CA -0.773 51.211 52.037 -0.090 0.000 0.847 230 A CB 0.843 19.677 19.000 -0.275 0.000 1.161 230 A HN 0.360 nan 8.150 nan 0.000 0.497 231 K N 0.793 121.026 120.400 -0.277 0.000 2.482 231 K HA 0.260 4.581 4.320 0.002 0.000 0.251 231 K C -1.231 175.063 176.600 -0.511 0.000 0.936 231 K CA -0.641 55.359 56.287 -0.477 0.000 0.791 231 K CB 1.190 33.127 32.500 -0.938 0.000 1.213 231 K HN 0.678 nan 8.250 nan 0.000 0.428 232 N N 4.625 123.096 118.700 -0.382 0.000 2.415 232 N HA 0.101 4.841 4.740 0.002 0.000 0.250 232 N C -0.172 175.164 175.510 -0.290 0.000 1.127 232 N CA -0.109 52.798 53.050 -0.239 0.000 0.945 232 N CB 0.039 38.446 38.487 -0.133 0.000 1.196 232 N HN 0.552 nan 8.380 nan 0.000 0.499 233 F N 2.126 122.026 119.950 -0.083 0.000 2.367 233 F HA 0.001 4.529 4.527 0.001 0.000 0.298 233 F C 1.814 177.665 175.800 0.085 0.000 1.094 233 F CA 0.081 58.078 58.000 -0.005 0.000 1.409 233 F CB 0.043 39.044 39.000 0.002 0.000 1.064 233 F HN 0.429 nan 8.300 nan 0.000 0.528 234 L N 0.198 121.608 121.223 0.310 0.000 2.056 234 L HA 0.044 4.385 4.340 0.002 0.000 0.207 234 L C 1.897 178.834 176.870 0.112 0.000 1.078 234 L CA 1.404 56.378 54.840 0.224 0.000 0.749 234 L CB -1.027 41.185 42.059 0.255 0.000 0.901 234 L HN 0.182 nan 8.230 nan 0.000 0.433 235 A N -0.692 122.169 122.820 0.067 0.000 5.395 235 A HA -0.352 3.969 4.320 0.002 0.000 0.324 235 A C 1.092 178.696 177.584 0.033 0.000 1.813 235 A CA 1.748 53.800 52.037 0.024 0.000 0.714 235 A CB -1.657 17.347 19.000 0.008 0.000 1.374 235 A HN 0.488 nan 8.150 nan 0.000 0.390 236 E N 0.513 120.728 120.200 0.025 0.000 2.585 236 E HA 0.193 4.544 4.350 0.002 0.000 0.206 236 E C 1.423 178.038 176.600 0.025 0.000 1.007 236 E CA 0.795 57.209 56.400 0.023 0.000 1.028 236 E CB -0.241 29.468 29.700 0.015 0.000 1.087 236 E HN 0.893 nan 8.360 nan 0.000 0.455 237 T N -2.522 112.052 114.554 0.034 0.000 2.942 237 T HA 0.027 4.378 4.350 0.002 0.000 0.265 237 T C 1.673 176.386 174.700 0.022 0.000 1.062 237 T CA 0.885 63.004 62.100 0.032 0.000 1.139 237 T CB -0.095 68.801 68.868 0.046 0.000 0.883 237 T HN 0.257 nan 8.240 nan 0.000 0.468 238 G N 1.304 110.117 108.800 0.022 0.000 2.179 238 G HA2 -0.208 3.753 3.960 0.002 0.000 0.257 238 G HA3 -0.208 3.753 3.960 0.002 0.000 0.257 238 G C -0.249 174.648 174.900 -0.006 0.000 1.010 238 G CA 0.282 45.387 45.100 0.009 0.000 0.736 238 G HN 0.773 nan 8.290 nan 0.000 0.513 239 D N -0.614 119.782 120.400 -0.006 0.000 2.386 239 D HA 0.390 5.031 4.640 0.002 0.000 0.247 239 D C 1.484 177.755 176.300 -0.049 0.000 1.336 239 D CA -0.686 53.298 54.000 -0.026 0.000 0.976 239 D CB 0.474 41.269 40.800 -0.008 0.000 1.257 239 D HN 0.057 nan 8.370 nan 0.000 0.570 240 I N 2.357 122.853 120.570 -0.124 0.000 2.286 240 I HA -0.206 3.965 4.170 0.002 0.000 0.248 240 I C 2.413 178.434 176.117 -0.159 0.000 1.115 240 I CA 0.687 61.827 61.300 -0.266 0.000 1.392 240 I CB 0.113 37.848 38.000 -0.442 0.000 1.065 240 I HN 0.225 nan 8.210 nan 0.000 0.418 241 R N 0.766 121.211 120.500 -0.092 0.000 2.073 241 R HA -0.136 4.205 4.340 0.002 0.000 0.234 241 R C 2.501 178.808 176.300 0.012 0.000 1.134 241 R CA 1.544 57.629 56.100 -0.025 0.000 0.952 241 R CB -0.519 29.759 30.300 -0.037 0.000 0.850 241 R HN 0.358 nan 8.270 nan 0.000 0.433 242 A N 1.218 124.044 122.820 0.009 0.000 1.940 242 A HA -0.155 4.166 4.320 0.002 0.000 0.219 242 A C 2.362 179.989 177.584 0.072 0.000 1.176 242 A CA 1.775 53.833 52.037 0.034 0.000 0.631 242 A CB -0.667 18.352 19.000 0.032 0.000 0.814 242 A HN 0.423 nan 8.150 nan 0.000 0.446 243 A N -0.645 122.235 122.820 0.099 0.000 1.902 243 A HA -0.002 4.319 4.320 0.002 0.000 0.217 243 A C 2.239 179.921 177.584 0.163 0.000 1.181 243 A CA 1.773 53.936 52.037 0.210 0.000 0.623 243 A CB -0.924 18.258 19.000 0.304 0.000 0.818 243 A HN 0.385 nan 8.150 nan 0.000 0.443 244 V N 0.034 120.042 119.914 0.157 0.000 2.295 244 V HA -0.279 3.842 4.120 0.002 0.000 0.246 244 V C 2.654 178.764 176.094 0.026 0.000 1.049 244 V CA 2.266 64.648 62.300 0.136 0.000 1.024 244 V CB -0.797 31.155 31.823 0.215 0.000 0.648 244 V HN 0.528 nan 8.190 nan 0.000 0.447 245 R N -0.486 120.028 120.500 0.024 0.000 2.091 245 R HA -0.240 4.101 4.340 0.002 0.000 0.238 245 R C 2.427 178.702 176.300 -0.042 0.000 1.136 245 R CA 1.929 58.022 56.100 -0.012 0.000 0.959 245 R CB -0.354 29.950 30.300 0.006 0.000 0.856 245 R HN 0.598 nan 8.270 nan 0.000 0.437 246 Q N -0.190 119.606 119.800 -0.007 0.000 2.079 246 Q HA -0.223 4.118 4.340 0.002 0.000 0.200 246 Q C 1.933 177.856 176.000 -0.129 0.000 0.974 246 Q CA 1.504 57.323 55.803 0.027 0.000 0.840 246 Q CB -0.154 28.698 28.738 0.191 0.000 0.898 246 Q HN 0.340 nan 8.270 nan 0.000 0.430 247 Y N 0.855 120.760 120.300 -0.658 0.000 2.097 247 Y HA -0.256 4.295 4.550 0.002 0.000 0.282 247 Y C 1.948 177.578 175.900 -0.449 0.000 1.152 247 Y CA 2.080 59.512 58.100 -1.114 0.000 1.136 247 Y CB -0.446 37.178 38.460 -1.394 0.000 0.975 247 Y HN 0.118 nan 8.280 nan 0.000 0.498 248 M N -0.121 119.172 119.600 -0.512 0.000 2.108 248 M HA -0.239 4.242 4.480 0.002 0.000 0.261 248 M C 2.437 178.563 176.300 -0.290 0.000 1.066 248 M CA 2.012 57.042 55.300 -0.449 0.000 1.107 248 M CB -0.545 31.913 32.600 -0.237 0.000 1.356 248 M HN 0.428 nan 8.290 nan 0.000 0.406 249 A N -0.123 122.590 122.820 -0.178 0.000 1.929 249 A HA -0.134 4.187 4.320 0.002 0.000 0.216 249 A C 1.941 179.487 177.584 -0.063 0.000 1.176 249 A CA 1.465 53.445 52.037 -0.095 0.000 0.628 249 A CB -0.552 18.423 19.000 -0.042 0.000 0.816 249 A HN 0.514 nan 8.150 nan 0.000 0.444 250 E N -0.321 119.860 120.200 -0.031 0.000 2.107 250 E HA -0.082 4.269 4.350 0.002 0.000 0.191 250 E C 1.964 178.596 176.600 0.053 0.000 0.982 250 E CA 1.046 57.495 56.400 0.082 0.000 0.809 250 E CB -0.167 29.688 29.700 0.259 0.000 0.756 250 E HN 0.399 nan 8.360 nan 0.000 0.459 251 V N 1.436 121.305 119.914 -0.075 0.000 2.295 251 V HA -0.267 3.854 4.120 0.002 0.000 0.246 251 V C 2.337 178.360 176.094 -0.118 0.000 1.049 251 V CA 2.039 64.271 62.300 -0.113 0.000 1.024 251 V CB -0.422 31.204 31.823 -0.328 0.000 0.648 251 V HN 0.273 nan 8.190 nan 0.000 0.447 252 E N 0.689 120.806 120.200 -0.138 0.000 2.110 252 E HA -0.215 4.136 4.350 0.002 0.000 0.193 252 E C 2.205 178.762 176.600 -0.072 0.000 0.988 252 E CA 1.568 57.899 56.400 -0.115 0.000 0.804 252 E CB -0.104 29.522 29.700 -0.123 0.000 0.745 252 E HN 0.747 nan 8.360 nan 0.000 0.458 253 S N -1.383 114.291 115.700 -0.044 0.000 2.522 253 S HA 0.118 4.589 4.470 0.002 0.000 0.227 253 S C 1.616 176.210 174.600 -0.010 0.000 0.986 253 S CA 0.576 58.765 58.200 -0.019 0.000 0.929 253 S CB 0.406 63.607 63.200 0.002 0.000 0.769 253 S HN 0.496 nan 8.310 nan 0.000 0.529 254 G N 0.707 109.499 108.800 -0.013 0.000 2.179 254 G HA2 -0.336 3.625 3.960 0.002 0.000 0.260 254 G HA3 -0.336 3.625 3.960 0.002 0.000 0.260 254 G C 0.822 175.734 174.900 0.020 0.000 0.977 254 G CA 0.611 45.704 45.100 -0.012 0.000 0.641 254 G HN 1.415 nan 8.290 nan 0.000 0.533 255 V N -3.156 116.795 119.914 0.063 0.000 2.951 255 V HA 0.482 4.603 4.120 0.002 0.000 0.255 255 V C 0.957 177.158 176.094 0.179 0.000 1.088 255 V CA 1.322 63.683 62.300 0.102 0.000 1.109 255 V CB -0.271 31.617 31.823 0.107 0.000 0.724 255 V HN 0.801 nan 8.190 nan 0.000 0.471 256 Y N 1.820 122.171 120.300 0.085 0.000 2.376 256 Y HA 0.750 5.300 4.550 0.001 0.000 0.340 256 Y C -2.849 173.088 175.900 0.062 0.000 0.965 256 Y CA -3.187 54.984 58.100 0.118 0.000 1.078 256 Y CB 2.184 40.781 38.460 0.229 0.000 1.193 256 Y HN 0.019 nan 8.280 nan 0.000 0.452 257 P HA 0.174 nan 4.420 nan 0.000 0.269 257 P C -0.122 177.083 177.300 -0.159 0.000 1.209 257 P CA 0.122 62.693 63.100 -0.881 0.000 0.776 257 P CB 0.857 32.187 31.700 -0.618 0.000 0.876 258 G N 1.070 109.992 108.800 0.203 0.000 2.580 258 G HA2 0.101 4.062 3.960 0.002 0.000 0.278 258 G HA3 0.101 4.062 3.960 0.002 0.000 0.278 258 G C 0.874 175.767 174.900 -0.011 0.000 1.212 258 G CA -0.187 44.981 45.100 0.114 0.000 0.939 258 G HN 0.419 nan 8.290 nan 0.000 0.513 259 E N -0.236 119.943 120.200 -0.035 0.000 2.118 259 E HA -0.217 4.134 4.350 0.002 0.000 0.195 259 E C 2.356 178.890 176.600 -0.111 0.000 0.992 259 E CA 2.127 58.507 56.400 -0.034 0.000 0.804 259 E CB -0.166 29.533 29.700 -0.001 0.000 0.741 259 E HN 0.740 nan 8.360 nan 0.000 0.458 260 E N -1.064 119.008 120.200 -0.212 0.000 2.338 260 E HA -0.211 4.140 4.350 0.002 0.000 0.197 260 E C 0.926 177.280 176.600 -0.410 0.000 1.007 260 E CA 1.279 57.488 56.400 -0.318 0.000 0.849 260 E CB -0.442 29.022 29.700 -0.395 0.000 0.774 260 E HN 0.560 nan 8.360 nan 0.000 0.506 261 H N 0.046 119.022 119.070 -0.157 0.000 2.529 261 H HA 0.297 4.854 4.556 0.002 0.000 0.277 261 H C -0.246 174.867 175.328 -0.359 0.000 1.004 261 H CA -0.192 55.734 56.048 -0.204 0.000 1.167 261 H CB 0.730 30.404 29.762 -0.146 0.000 1.445 261 H HN -0.030 nan 8.280 nan 0.000 0.554 262 S N 0.126 115.624 115.700 -0.337 0.000 2.568 262 S HA 0.501 4.972 4.470 0.002 0.000 0.302 262 S C -0.760 173.480 174.600 -0.600 0.000 1.082 262 S CA -0.818 57.123 58.200 -0.431 0.000 1.009 262 S CB 1.441 64.481 63.200 -0.266 0.000 1.069 262 S HN 0.093 nan 8.310 nan 0.000 0.500 263 F N 0.985 120.822 119.950 -0.189 0.000 2.538 263 F HA 0.572 5.100 4.527 0.002 0.000 0.325 263 F C 0.932 176.482 175.800 -0.418 0.000 1.066 263 F CA -0.812 57.093 58.000 -0.158 0.000 0.946 263 F CB 1.334 40.306 39.000 -0.047 0.000 1.199 263 F HN 0.480 nan 8.300 nan 0.000 0.473 264 H N 0.000 119.195 119.070 0.208 0.000 2.539 264 H HA 0.000 4.557 4.556 0.002 0.000 0.296 264 H CA 0.000 56.119 56.048 0.119 0.000 1.023 264 H CB 0.000 29.805 29.762 0.071 0.000 1.292 264 H HN 0.000 nan 8.280 nan 0.000 0.496