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 1ekq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDAQSAAKCL TAVRRHSPLV HSITNNVVTN FTANGLLALG ASPVMAYAKE DATA SEQUENCE EVADMAKIAG ALVLNIGTLS KESVEAMIIA GKSANEHGVP VILDPVGAGA DATA SEQUENCE TPFRTESARD IIREVRLAAI RGNAAEIAHT VGXXXXXXXX XXXXXXGGDI DATA SEQUENCE IRLAQQAAQK LNTVIAITGE VDVIADTSHV YTLHNGHKLL TKVTGAGXLL DATA SEQUENCE TSVVGAFCAV EENPLFAAIA AISSYGVAAQ LAAQQTADKG PGSFQIELLN DATA SEQUENCE KLSTVTEQDV QEWATIERV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.246 176.300 -0.090 0.000 1.140 1 M CA 0.000 55.097 55.300 -0.338 0.000 0.988 1 M CB 0.000 32.240 32.600 -0.600 0.000 1.302 2 D N 3.283 123.620 120.400 -0.107 0.000 2.714 2 D HA 0.801 5.441 4.640 -0.000 0.000 0.278 2 D C 0.631 176.919 176.300 -0.021 0.000 1.102 2 D CA -0.113 53.872 54.000 -0.024 0.000 1.108 2 D CB 0.332 41.128 40.800 -0.006 0.000 1.444 2 D HN 0.572 nan 8.370 nan 0.000 0.568 3 A N -0.671 122.158 122.820 0.015 0.000 1.940 3 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 3 A C 2.019 179.619 177.584 0.026 0.000 1.176 3 A CA 2.191 54.248 52.037 0.032 0.000 0.631 3 A CB -1.013 18.018 19.000 0.051 0.000 0.814 3 A HN 0.652 nan 8.150 nan 0.000 0.446 4 Q N -0.524 119.284 119.800 0.013 0.000 2.079 4 Q HA -0.129 4.211 4.340 -0.000 0.000 0.200 4 Q C 2.257 178.260 176.000 0.005 0.000 0.974 4 Q CA 1.698 57.508 55.803 0.012 0.000 0.840 4 Q CB -0.109 28.632 28.738 0.005 0.000 0.898 4 Q HN 0.614 nan 8.270 nan 0.000 0.430 5 S N 0.191 115.876 115.700 -0.025 0.000 2.383 5 S HA -0.108 4.362 4.470 -0.000 0.000 0.227 5 S C 1.897 176.498 174.600 0.002 0.000 1.026 5 S CA 0.850 59.027 58.200 -0.039 0.000 0.981 5 S CB -0.245 62.876 63.200 -0.132 0.000 0.818 5 S HN 0.552 nan 8.310 nan 0.000 0.472 6 A N 1.807 124.629 122.820 0.002 0.000 1.865 6 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 6 A C 2.383 180.037 177.584 0.117 0.000 1.191 6 A CA 1.854 53.921 52.037 0.050 0.000 0.623 6 A CB -1.269 17.741 19.000 0.016 0.000 0.826 6 A HN 0.521 nan 8.150 nan 0.000 0.444 7 A N -0.143 122.728 122.820 0.085 0.000 1.917 7 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 7 A C 2.107 179.743 177.584 0.087 0.000 1.182 7 A CA 1.999 54.091 52.037 0.092 0.000 0.633 7 A CB -0.519 18.521 19.000 0.067 0.000 0.819 7 A HN 0.579 nan 8.150 nan 0.000 0.448 8 K N -0.859 119.580 120.400 0.066 0.000 2.097 8 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 8 K C 2.045 178.683 176.600 0.063 0.000 1.049 8 K CA 1.405 57.722 56.287 0.051 0.000 0.933 8 K CB -0.485 32.037 32.500 0.037 0.000 0.717 8 K HN 0.596 nan 8.250 nan 0.000 0.442 9 C N 0.741 120.112 119.300 0.118 0.000 2.440 9 C HA -0.060 4.400 4.460 -0.000 0.000 0.278 9 C C 2.514 177.509 174.990 0.008 0.000 1.295 9 C CA 0.075 59.175 59.018 0.136 0.000 1.738 9 C CB -0.732 27.216 27.740 0.347 0.000 1.987 9 C HN 0.453 nan 8.230 nan 0.000 0.492 10 L N 1.365 122.685 121.223 0.162 0.000 2.042 10 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 10 L C 2.432 179.255 176.870 -0.078 0.000 1.076 10 L CA 2.277 57.151 54.840 0.057 0.000 0.749 10 L CB -1.249 40.935 42.059 0.208 0.000 0.893 10 L HN 0.274 nan 8.230 nan 0.000 0.432 11 T N -0.072 114.465 114.554 -0.028 0.000 2.746 11 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 11 T C 1.931 176.577 174.700 -0.090 0.000 1.039 11 T CA 1.262 63.333 62.100 -0.050 0.000 1.142 11 T CB -0.545 68.309 68.868 -0.023 0.000 0.866 11 T HN 0.548 nan 8.240 nan 0.000 0.444 12 A N 1.076 123.853 122.820 -0.071 0.000 1.908 12 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 12 A C 2.584 180.135 177.584 -0.054 0.000 1.181 12 A CA 1.459 53.480 52.037 -0.027 0.000 0.627 12 A CB -1.089 17.936 19.000 0.042 0.000 0.818 12 A HN 0.354 nan 8.150 nan 0.000 0.445 13 V N -0.222 119.566 119.914 -0.211 0.000 2.295 13 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 13 V C 2.660 178.657 176.094 -0.161 0.000 1.049 13 V CA 2.416 64.554 62.300 -0.270 0.000 1.024 13 V CB -0.786 30.674 31.823 -0.605 0.000 0.648 13 V HN 0.539 nan 8.190 nan 0.000 0.447 14 R N -0.553 119.855 120.500 -0.153 0.000 2.115 14 R HA -0.104 4.235 4.340 -0.000 0.000 0.230 14 R C 2.503 178.724 176.300 -0.132 0.000 1.111 14 R CA 1.345 57.376 56.100 -0.114 0.000 0.976 14 R CB -0.339 29.909 30.300 -0.088 0.000 0.870 14 R HN 0.449 nan 8.270 nan 0.000 0.445 15 R N -0.076 120.307 120.500 -0.196 0.000 2.066 15 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 15 R C 1.254 177.334 176.300 -0.366 0.000 1.131 15 R CA 1.795 57.706 56.100 -0.315 0.000 0.955 15 R CB -0.062 29.958 30.300 -0.467 0.000 0.851 15 R HN 0.387 nan 8.270 nan 0.000 0.432 16 H N -1.057 117.973 119.070 -0.066 0.000 2.562 16 H HA 0.188 4.744 4.556 -0.000 0.000 0.267 16 H C 0.403 175.697 175.328 -0.057 0.000 0.959 16 H CA 0.693 56.707 56.048 -0.057 0.000 1.204 16 H CB 0.613 30.340 29.762 -0.058 0.000 1.430 16 H HN 0.161 nan 8.280 nan 0.000 0.545 17 S N 1.310 117.019 115.700 0.014 0.000 3.524 17 S HA -0.098 4.372 4.470 -0.000 0.000 0.377 17 S C -2.421 172.182 174.600 0.005 0.000 0.949 17 S CA -0.302 57.892 58.200 -0.010 0.000 1.264 17 S CB -0.798 62.390 63.200 -0.019 0.000 0.918 17 S HN 0.364 nan 8.310 nan 0.000 0.517 18 P HA 0.124 nan 4.420 nan 0.000 0.266 18 P C 0.035 177.333 177.300 -0.004 0.000 1.195 18 P CA -0.435 62.665 63.100 -0.001 0.000 0.768 18 P CB 0.529 32.221 31.700 -0.014 0.000 0.838 19 L N 4.824 126.045 121.223 -0.003 0.000 2.325 19 L HA 0.159 4.499 4.340 -0.000 0.000 0.284 19 L C -0.502 176.379 176.870 0.018 0.000 1.089 19 L CA -0.086 54.753 54.840 -0.002 0.000 0.836 19 L CB 0.305 42.355 42.059 -0.014 0.000 1.184 19 L HN 0.077 nan 8.230 nan 0.000 0.444 20 V N 5.832 125.763 119.914 0.028 0.000 2.328 20 V HA 0.213 4.333 4.120 -0.000 0.000 0.278 20 V C -0.023 176.130 176.094 0.099 0.000 1.021 20 V CA -0.588 61.743 62.300 0.052 0.000 0.838 20 V CB 0.837 32.681 31.823 0.036 0.000 0.999 20 V HN 0.731 nan 8.190 nan 0.000 0.447 21 H N 3.822 122.886 119.070 -0.010 0.000 2.723 21 H HA 0.425 4.981 4.556 -0.000 0.000 0.294 21 H C -0.380 174.954 175.328 0.010 0.000 1.079 21 H CA -0.379 55.662 56.048 -0.012 0.000 1.411 21 H CB 0.795 30.546 29.762 -0.018 0.000 1.439 21 H HN 0.629 nan 8.280 nan 0.000 0.474 22 S N 6.347 122.137 115.700 0.150 0.000 2.449 22 S HA 0.338 4.808 4.470 -0.000 0.000 0.310 22 S C -0.045 174.614 174.600 0.097 0.000 1.096 22 S CA -0.757 57.470 58.200 0.046 0.000 1.095 22 S CB 0.901 64.150 63.200 0.082 0.000 1.007 22 S HN 0.568 nan 8.310 nan 0.000 0.474 23 I N 3.109 123.691 120.570 0.020 0.000 2.412 23 I HA 0.308 4.478 4.170 -0.000 0.000 0.279 23 I C 0.334 176.505 176.117 0.089 0.000 1.063 23 I CA -0.042 61.357 61.300 0.165 0.000 1.193 23 I CB 1.071 39.106 38.000 0.058 0.000 1.370 23 I HN 0.468 nan 8.210 nan 0.000 0.479 24 T N 3.812 118.440 114.554 0.124 0.000 2.858 24 T HA 0.384 4.734 4.350 -0.000 0.000 0.285 24 T C -0.426 174.240 174.700 -0.058 0.000 1.052 24 T CA -0.698 61.419 62.100 0.029 0.000 1.009 24 T CB 1.517 70.424 68.868 0.064 0.000 1.241 24 T HN 0.694 nan 8.240 nan 0.000 0.542 25 N N 1.330 120.008 118.700 -0.037 0.000 2.467 25 N HA 0.150 4.890 4.740 -0.000 0.000 0.262 25 N C 0.741 176.233 175.510 -0.030 0.000 1.234 25 N CA -0.379 52.639 53.050 -0.055 0.000 0.952 25 N CB 0.336 38.810 38.487 -0.022 0.000 1.158 25 N HN 0.596 nan 8.380 nan 0.000 0.463 26 N N 0.832 119.506 118.700 -0.044 0.000 2.515 26 N HA -0.071 4.669 4.740 -0.000 0.000 0.191 26 N C 0.167 175.689 175.510 0.021 0.000 1.182 26 N CA 0.284 53.329 53.050 -0.008 0.000 0.879 26 N CB -0.194 38.279 38.487 -0.023 0.000 0.984 26 N HN 0.417 nan 8.380 nan 0.000 0.453 27 V N -0.027 119.900 119.914 0.022 0.000 3.174 27 V HA 0.009 4.129 4.120 -0.000 0.000 0.254 27 V C 1.788 177.915 176.094 0.055 0.000 1.120 27 V CA 1.072 63.389 62.300 0.028 0.000 1.114 27 V CB 0.132 31.966 31.823 0.017 0.000 0.756 27 V HN 0.440 nan 8.190 nan 0.000 0.467 28 V N -2.899 117.063 119.914 0.081 0.000 3.346 28 V HA 0.132 4.252 4.120 -0.000 0.000 0.309 28 V C 1.939 178.130 176.094 0.161 0.000 1.457 28 V CA 0.814 63.200 62.300 0.143 0.000 1.069 28 V CB -0.400 31.515 31.823 0.152 0.000 0.944 28 V HN 0.479 nan 8.190 nan 0.000 0.449 29 T N -1.485 113.146 114.554 0.128 0.000 2.652 29 T HA -0.292 4.058 4.350 -0.000 0.000 0.267 29 T C 1.886 176.665 174.700 0.132 0.000 1.039 29 T CA 2.285 64.468 62.100 0.138 0.000 1.153 29 T CB -0.923 68.040 68.868 0.158 0.000 0.863 29 T HN 0.561 nan 8.240 nan 0.000 0.428 30 N N 0.236 119.017 118.700 0.135 0.000 2.069 30 N HA -0.140 4.600 4.740 -0.000 0.000 0.191 30 N C 1.818 177.427 175.510 0.165 0.000 1.031 30 N CA 1.426 54.552 53.050 0.127 0.000 0.852 30 N CB -0.354 38.202 38.487 0.116 0.000 1.018 30 N HN 0.385 nan 8.380 nan 0.000 0.423 31 F N 2.040 122.013 119.950 0.039 0.000 2.134 31 F HA -0.093 4.434 4.527 -0.000 0.000 0.299 31 F C 2.454 178.283 175.800 0.047 0.000 1.097 31 F CA 1.377 59.401 58.000 0.039 0.000 1.264 31 F CB -0.880 38.146 39.000 0.043 0.000 1.001 31 F HN -0.021 nan 8.300 nan 0.000 0.479 32 T N 0.457 115.033 114.554 0.038 0.000 2.708 32 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 32 T C 2.236 176.895 174.700 -0.068 0.000 1.037 32 T CA 1.487 63.554 62.100 -0.054 0.000 1.146 32 T CB -0.823 68.070 68.868 0.041 0.000 0.865 32 T HN 0.335 nan 8.240 nan 0.000 0.435 33 A N 2.276 125.090 122.820 -0.009 0.000 1.877 33 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 33 A C 2.281 179.841 177.584 -0.040 0.000 1.186 33 A CA 1.456 53.487 52.037 -0.009 0.000 0.620 33 A CB -0.619 18.394 19.000 0.021 0.000 0.822 33 A HN 0.367 nan 8.150 nan 0.000 0.443 34 N N 0.105 118.775 118.700 -0.050 0.000 2.188 34 N HA -0.105 4.635 4.740 -0.000 0.000 0.184 34 N C 1.830 177.262 175.510 -0.129 0.000 1.018 34 N CA 1.389 54.401 53.050 -0.064 0.000 0.858 34 N CB -0.683 37.795 38.487 -0.015 0.000 0.989 34 N HN 0.484 nan 8.380 nan 0.000 0.426 35 G N 1.149 109.800 108.800 -0.248 0.000 2.402 35 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.216 35 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.216 35 G C 1.716 176.549 174.900 -0.111 0.000 1.162 35 G CA 0.266 45.214 45.100 -0.254 0.000 0.777 35 G HN 0.219 nan 8.290 nan 0.000 0.539 36 L N -0.181 120.992 121.223 -0.083 0.000 2.056 36 L HA 0.042 4.382 4.340 -0.000 0.000 0.207 36 L C 2.899 179.750 176.870 -0.032 0.000 1.078 36 L CA 0.461 55.280 54.840 -0.035 0.000 0.749 36 L CB -0.327 41.718 42.059 -0.022 0.000 0.901 36 L HN 0.184 nan 8.230 nan 0.000 0.433 37 L N -0.535 120.665 121.223 -0.040 0.000 2.046 37 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 37 L C 2.862 179.711 176.870 -0.036 0.000 1.077 37 L CA 1.177 55.997 54.840 -0.033 0.000 0.747 37 L CB -0.649 41.392 42.059 -0.030 0.000 0.896 37 L HN 0.246 nan 8.230 nan 0.000 0.432 38 A N -0.041 122.752 122.820 -0.045 0.000 1.877 38 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 38 A C 2.198 179.762 177.584 -0.033 0.000 1.186 38 A CA 1.666 53.677 52.037 -0.045 0.000 0.620 38 A CB -0.728 18.234 19.000 -0.063 0.000 0.822 38 A HN 0.340 nan 8.150 nan 0.000 0.443 39 L N -1.091 120.119 121.223 -0.022 0.000 2.131 39 L HA 0.089 4.429 4.340 -0.000 0.000 0.210 39 L C 1.577 178.437 176.870 -0.018 0.000 1.092 39 L CA 2.369 57.212 54.840 0.004 0.000 0.759 39 L CB -0.191 41.896 42.059 0.046 0.000 0.903 39 L HN 0.790 nan 8.230 nan 0.000 0.435 40 G N -2.597 106.186 108.800 -0.029 0.000 2.164 40 G HA2 0.013 3.973 3.960 -0.000 0.000 0.154 40 G HA3 0.013 3.973 3.960 -0.000 0.000 0.154 40 G C 0.259 175.132 174.900 -0.044 0.000 1.014 40 G CA 0.056 45.132 45.100 -0.041 0.000 0.683 40 G HN 0.787 nan 8.290 nan 0.000 0.500 41 A N -0.195 122.605 122.820 -0.034 0.000 2.263 41 A HA 0.912 5.232 4.320 -0.000 0.000 0.318 41 A C 0.411 177.982 177.584 -0.021 0.000 1.111 41 A CA 0.196 52.215 52.037 -0.029 0.000 0.901 41 A CB 1.102 20.090 19.000 -0.021 0.000 1.280 41 A HN 0.997 nan 8.150 nan 0.000 0.503 42 S N 2.270 117.961 115.700 -0.015 0.000 2.669 42 S HA 0.527 4.997 4.470 -0.000 0.000 0.315 42 S C -2.817 171.778 174.600 -0.008 0.000 1.106 42 S CA -0.955 57.236 58.200 -0.015 0.000 1.107 42 S CB 1.209 64.399 63.200 -0.017 0.000 0.990 42 S HN 0.582 nan 8.310 nan 0.000 0.471 43 P HA 0.405 nan 4.420 nan 0.000 0.284 43 P C -0.873 176.423 177.300 -0.007 0.000 1.253 43 P CA -0.555 62.547 63.100 0.003 0.000 0.800 43 P CB 1.309 33.011 31.700 0.003 0.000 0.961 44 V N 0.931 120.848 119.914 0.005 0.000 2.623 44 V HA 0.592 4.712 4.120 -0.000 0.000 0.304 44 V C -0.451 175.646 176.094 0.004 0.000 1.054 44 V CA -0.883 61.392 62.300 -0.041 0.000 0.882 44 V CB 1.900 33.652 31.823 -0.118 0.000 1.002 44 V HN 0.282 nan 8.190 nan 0.000 0.424 45 M N 4.003 123.559 119.600 -0.073 0.000 2.043 45 M HA 0.852 5.332 4.480 -0.000 0.000 0.322 45 M C -0.269 175.753 176.300 -0.463 0.000 0.962 45 M CA -0.614 54.605 55.300 -0.134 0.000 0.927 45 M CB 0.927 33.483 32.600 -0.073 0.000 1.466 45 M HN 1.003 nan 8.290 nan 0.000 0.412 46 A N 3.082 125.675 122.820 -0.379 0.000 2.374 46 A HA 0.795 5.115 4.320 -0.000 0.000 0.305 46 A C -0.900 176.553 177.584 -0.219 0.000 1.053 46 A CA -0.497 51.291 52.037 -0.414 0.000 0.726 46 A CB 0.964 19.793 19.000 -0.285 0.000 1.229 46 A HN 0.840 nan 8.150 nan 0.000 0.431 47 Y N 1.515 121.877 120.300 0.103 0.000 2.452 47 Y HA 0.444 4.994 4.550 -0.000 0.000 0.262 47 Y C 1.507 177.444 175.900 0.061 0.000 1.089 47 Y CA 0.005 58.156 58.100 0.085 0.000 1.262 47 Y CB 0.167 38.662 38.460 0.058 0.000 1.236 47 Y HN 0.714 nan 8.280 nan 0.000 0.512 48 A N 2.767 125.683 122.820 0.161 0.000 2.546 48 A HA 0.019 4.339 4.320 -0.000 0.000 0.243 48 A C 1.482 179.117 177.584 0.085 0.000 1.063 48 A CA -0.041 52.059 52.037 0.106 0.000 0.757 48 A CB 0.244 19.279 19.000 0.057 0.000 0.991 48 A HN 0.616 nan 8.150 nan 0.000 0.503 49 K N 2.123 122.569 120.400 0.076 0.000 2.280 49 K HA -0.144 4.176 4.320 -0.000 0.000 0.202 49 K C 0.648 177.275 176.600 0.045 0.000 1.047 49 K CA 1.573 57.897 56.287 0.061 0.000 0.942 49 K CB 0.065 32.597 32.500 0.053 0.000 0.739 49 K HN 0.756 nan 8.250 nan 0.000 0.457 50 E N 1.730 121.952 120.200 0.036 0.000 2.494 50 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 50 E C 0.751 177.358 176.600 0.012 0.000 1.074 50 E CA 0.747 57.160 56.400 0.022 0.000 0.867 50 E CB 0.111 29.821 29.700 0.017 0.000 0.924 50 E HN 0.876 nan 8.360 nan 0.000 0.502 51 E N -0.195 120.013 120.200 0.014 0.000 2.655 51 E HA -0.038 4.312 4.350 -0.000 0.000 0.212 51 E C 1.748 178.346 176.600 -0.004 0.000 0.927 51 E CA 0.528 56.922 56.400 -0.010 0.000 1.406 51 E CB -0.502 29.176 29.700 -0.037 0.000 1.385 51 E HN 0.029 nan 8.360 nan 0.000 0.748 52 V N -0.033 119.911 119.914 0.049 0.000 2.392 52 V HA -0.140 3.980 4.120 -0.000 0.000 0.249 52 V C 2.503 178.668 176.094 0.117 0.000 1.059 52 V CA 1.838 64.216 62.300 0.130 0.000 1.051 52 V CB -0.959 30.968 31.823 0.174 0.000 0.658 52 V HN 0.342 nan 8.190 nan 0.000 0.455 53 A N 0.608 123.467 122.820 0.065 0.000 1.898 53 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 53 A C 1.963 179.551 177.584 0.007 0.000 1.181 53 A CA 1.935 54.003 52.037 0.052 0.000 0.620 53 A CB -0.781 18.247 19.000 0.048 0.000 0.819 53 A HN 0.579 nan 8.150 nan 0.000 0.442 54 D N -0.743 119.644 120.400 -0.021 0.000 2.144 54 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 54 D C 1.950 178.191 176.300 -0.098 0.000 0.978 54 D CA 0.943 54.904 54.000 -0.065 0.000 0.833 54 D CB -0.271 40.495 40.800 -0.057 0.000 0.961 54 D HN 0.235 nan 8.370 nan 0.000 0.470 55 M N 0.558 120.089 119.600 -0.115 0.000 2.132 55 M HA -0.008 4.472 4.480 -0.000 0.000 0.263 55 M C 2.236 178.463 176.300 -0.122 0.000 1.065 55 M CA 0.695 55.861 55.300 -0.224 0.000 1.122 55 M CB -0.854 31.436 32.600 -0.517 0.000 1.365 55 M HN -0.048 nan 8.290 nan 0.000 0.411 56 A N 1.127 123.986 122.820 0.065 0.000 1.933 56 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 56 A C 2.087 179.684 177.584 0.022 0.000 1.175 56 A CA 2.022 54.166 52.037 0.178 0.000 0.628 56 A CB -0.701 18.417 19.000 0.195 0.000 0.814 56 A HN 0.654 nan 8.150 nan 0.000 0.444 57 K N 0.502 120.845 120.400 -0.096 0.000 2.283 57 K HA -0.042 4.278 4.320 -0.000 0.000 0.202 57 K C 1.452 177.929 176.600 -0.205 0.000 1.048 57 K CA 1.665 57.777 56.287 -0.292 0.000 0.948 57 K CB -0.550 31.534 32.500 -0.693 0.000 0.742 57 K HN 0.675 nan 8.250 nan 0.000 0.458 58 I N -2.533 117.959 120.570 -0.130 0.000 3.956 58 I HA 0.338 4.508 4.170 -0.000 0.000 0.333 58 I C 0.582 176.667 176.117 -0.053 0.000 1.302 58 I CA -0.859 60.386 61.300 -0.092 0.000 1.122 58 I CB 0.393 38.337 38.000 -0.094 0.000 1.013 58 I HN 0.031 nan 8.210 nan 0.000 0.405 59 A N 1.247 124.051 122.820 -0.026 0.000 2.271 59 A HA 0.658 4.978 4.320 -0.000 0.000 0.288 59 A C 1.331 178.920 177.584 0.009 0.000 1.094 59 A CA 0.143 52.183 52.037 0.005 0.000 0.828 59 A CB 0.665 19.705 19.000 0.066 0.000 1.091 59 A HN 0.351 nan 8.150 nan 0.000 0.493 60 G N -0.772 108.034 108.800 0.010 0.000 2.539 60 G HA2 0.452 4.412 3.960 -0.000 0.000 0.215 60 G HA3 0.452 4.412 3.960 -0.000 0.000 0.215 60 G C 0.435 175.343 174.900 0.014 0.000 1.141 60 G CA 1.154 46.255 45.100 0.002 0.000 0.806 60 G HN 1.664 nan 8.290 nan 0.000 0.533 61 A N -0.808 122.030 122.820 0.029 0.000 2.589 61 A HA 0.660 4.980 4.320 -0.000 0.000 0.296 61 A C -1.720 175.885 177.584 0.036 0.000 1.062 61 A CA -0.490 51.565 52.037 0.029 0.000 0.686 61 A CB 1.178 20.194 19.000 0.026 0.000 1.282 61 A HN 0.205 nan 8.150 nan 0.000 0.404 62 L N 2.326 123.554 121.223 0.010 0.000 2.313 62 L HA 0.726 5.066 4.340 -0.000 0.000 0.283 62 L C -1.377 175.461 176.870 -0.054 0.000 1.013 62 L CA -0.799 54.016 54.840 -0.042 0.000 0.816 62 L CB 1.654 43.681 42.059 -0.053 0.000 1.236 62 L HN 0.535 nan 8.230 nan 0.000 0.419 63 V N 6.144 126.011 119.914 -0.078 0.000 2.444 63 V HA 0.419 4.539 4.120 -0.000 0.000 0.294 63 V C -0.165 175.887 176.094 -0.069 0.000 1.022 63 V CA -0.498 61.770 62.300 -0.053 0.000 0.850 63 V CB 1.892 33.700 31.823 -0.024 0.000 0.992 63 V HN 0.567 nan 8.190 nan 0.000 0.426 64 L N 5.121 126.310 121.223 -0.056 0.000 2.280 64 L HA 0.602 4.942 4.340 -0.000 0.000 0.287 64 L C -0.102 176.745 176.870 -0.038 0.000 1.023 64 L CA -0.228 54.580 54.840 -0.052 0.000 0.819 64 L CB 1.361 43.388 42.059 -0.054 0.000 1.212 64 L HN 0.591 nan 8.230 nan 0.000 0.420 65 N N 4.370 123.052 118.700 -0.030 0.000 2.399 65 N HA 0.313 5.053 4.740 -0.000 0.000 0.280 65 N C 0.144 175.632 175.510 -0.037 0.000 1.008 65 N CA -0.522 52.513 53.050 -0.026 0.000 0.894 65 N CB 2.214 40.696 38.487 -0.008 0.000 1.273 65 N HN 0.717 nan 8.380 nan 0.000 0.486 66 I N 1.098 121.640 120.570 -0.046 0.000 3.806 66 I HA 0.352 4.522 4.170 -0.000 0.000 0.321 66 I C 1.549 177.640 176.117 -0.043 0.000 1.315 66 I CA -0.444 60.820 61.300 -0.060 0.000 1.148 66 I CB -0.139 37.805 38.000 -0.093 0.000 1.028 66 I HN 0.442 nan 8.210 nan 0.000 0.415 67 G N 2.381 111.165 108.800 -0.027 0.000 2.513 67 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.219 67 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.219 67 G C 1.064 175.960 174.900 -0.007 0.000 1.160 67 G CA 1.630 46.721 45.100 -0.014 0.000 0.767 67 G HN 0.603 nan 8.290 nan 0.000 0.571 68 T N -1.371 113.174 114.554 -0.015 0.000 3.732 68 T HA 0.550 4.900 4.350 -0.000 0.000 0.234 68 T C 0.238 174.939 174.700 0.002 0.000 1.146 68 T CA -0.673 61.426 62.100 -0.002 0.000 1.454 68 T CB -0.113 68.745 68.868 -0.017 0.000 0.910 68 T HN 0.493 nan 8.240 nan 0.000 0.640 69 L N 0.322 121.560 121.223 0.025 0.000 2.467 69 L HA 0.768 5.108 4.340 -0.000 0.000 0.270 69 L C 0.013 176.984 176.870 0.169 0.000 1.205 69 L CA -0.481 54.388 54.840 0.048 0.000 0.828 69 L CB 0.549 42.596 42.059 -0.020 0.000 1.101 69 L HN 0.472 nan 8.230 nan 0.000 0.479 70 S N 0.732 116.525 115.700 0.155 0.000 2.667 70 S HA 0.333 4.803 4.470 -0.000 0.000 0.292 70 S C 0.423 175.176 174.600 0.254 0.000 1.126 70 S CA -0.691 57.619 58.200 0.184 0.000 0.881 70 S CB 1.882 65.123 63.200 0.068 0.000 1.132 70 S HN 0.845 nan 8.310 nan 0.000 0.492 71 K N 0.816 121.357 120.400 0.234 0.000 2.057 71 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 71 K C 1.992 178.667 176.600 0.125 0.000 1.049 71 K CA 1.918 58.343 56.287 0.231 0.000 0.931 71 K CB -0.281 32.292 32.500 0.121 0.000 0.714 71 K HN 0.772 nan 8.250 nan 0.000 0.440 72 E N 0.679 120.928 120.200 0.082 0.000 2.106 72 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 72 E C 1.849 178.483 176.600 0.056 0.000 0.984 72 E CA 1.704 58.139 56.400 0.060 0.000 0.806 72 E CB -0.446 29.282 29.700 0.047 0.000 0.750 72 E HN 0.367 nan 8.360 nan 0.000 0.458 73 S N 1.042 116.771 115.700 0.048 0.000 2.383 73 S HA -0.067 4.403 4.470 -0.000 0.000 0.227 73 S C 2.253 176.866 174.600 0.021 0.000 1.026 73 S CA 1.019 59.236 58.200 0.027 0.000 0.981 73 S CB -0.605 62.583 63.200 -0.020 0.000 0.818 73 S HN 0.130 nan 8.310 nan 0.000 0.472 74 V N 2.312 122.239 119.914 0.021 0.000 2.427 74 V HA -0.138 3.982 4.120 -0.000 0.000 0.248 74 V C 2.743 178.841 176.094 0.007 0.000 1.051 74 V CA 2.095 64.388 62.300 -0.011 0.000 1.048 74 V CB -0.885 30.912 31.823 -0.042 0.000 0.666 74 V HN 0.552 nan 8.190 nan 0.000 0.456 75 E N 0.471 120.689 120.200 0.030 0.000 2.051 75 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 75 E C 2.342 178.963 176.600 0.034 0.000 0.991 75 E CA 1.357 57.777 56.400 0.032 0.000 0.799 75 E CB -0.348 29.377 29.700 0.042 0.000 0.748 75 E HN 0.597 nan 8.360 nan 0.000 0.449 76 A N 0.955 123.802 122.820 0.045 0.000 1.930 76 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 76 A C 2.137 179.749 177.584 0.047 0.000 1.175 76 A CA 1.260 53.333 52.037 0.059 0.000 0.627 76 A CB -0.423 18.631 19.000 0.090 0.000 0.815 76 A HN 0.142 nan 8.150 nan 0.000 0.443 77 M N -0.773 118.843 119.600 0.027 0.000 2.159 77 M HA -0.079 4.401 4.480 -0.000 0.000 0.263 77 M C 1.957 178.255 176.300 -0.003 0.000 1.063 77 M CA 1.408 56.708 55.300 0.000 0.000 1.110 77 M CB -0.433 32.156 32.600 -0.019 0.000 1.374 77 M HN 0.402 nan 8.290 nan 0.000 0.411 78 I N -0.121 120.451 120.570 0.004 0.000 2.353 78 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 78 I C 2.167 178.295 176.117 0.017 0.000 1.119 78 I CA 1.123 62.426 61.300 0.005 0.000 1.417 78 I CB -0.263 37.739 38.000 0.004 0.000 1.078 78 I HN 0.231 nan 8.210 nan 0.000 0.421 79 I N 0.818 121.405 120.570 0.028 0.000 2.226 79 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 79 I C 2.773 178.918 176.117 0.047 0.000 1.100 79 I CA 1.394 62.717 61.300 0.038 0.000 1.374 79 I CB -0.408 37.619 38.000 0.045 0.000 1.057 79 I HN 0.180 nan 8.210 nan 0.000 0.413 80 A N 0.756 123.604 122.820 0.047 0.000 1.898 80 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 80 A C 2.437 180.042 177.584 0.036 0.000 1.181 80 A CA 1.704 53.774 52.037 0.055 0.000 0.620 80 A CB -1.375 17.645 19.000 0.034 0.000 0.819 80 A HN 0.446 nan 8.150 nan 0.000 0.442 81 G N -0.182 108.626 108.800 0.012 0.000 2.418 81 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 81 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 81 G C 1.679 176.594 174.900 0.025 0.000 1.158 81 G CA 1.126 46.230 45.100 0.008 0.000 0.771 81 G HN 0.568 nan 8.290 nan 0.000 0.545 82 K N 0.302 120.719 120.400 0.028 0.000 2.097 82 K HA -0.042 4.278 4.320 -0.000 0.000 0.206 82 K C 2.825 179.459 176.600 0.056 0.000 1.049 82 K CA 1.228 57.533 56.287 0.031 0.000 0.933 82 K CB -0.216 32.300 32.500 0.026 0.000 0.717 82 K HN 0.308 nan 8.250 nan 0.000 0.442 83 S N 0.612 116.363 115.700 0.084 0.000 2.368 83 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 83 S C 2.061 176.790 174.600 0.216 0.000 1.029 83 S CA 1.145 59.439 58.200 0.157 0.000 0.988 83 S CB -0.135 63.140 63.200 0.126 0.000 0.838 83 S HN 0.357 nan 8.310 nan 0.000 0.462 84 A N 1.990 124.886 122.820 0.126 0.000 1.898 84 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 84 A C 2.026 179.666 177.584 0.094 0.000 1.181 84 A CA 1.701 53.805 52.037 0.111 0.000 0.620 84 A CB -0.933 18.103 19.000 0.060 0.000 0.819 84 A HN 0.594 nan 8.150 nan 0.000 0.442 85 N N -0.086 118.647 118.700 0.055 0.000 2.069 85 N HA -0.189 4.551 4.740 -0.000 0.000 0.191 85 N C 1.694 177.202 175.510 -0.005 0.000 1.031 85 N CA 1.634 54.696 53.050 0.021 0.000 0.852 85 N CB -0.468 38.024 38.487 0.007 0.000 1.018 85 N HN 0.751 nan 8.380 nan 0.000 0.423 86 E N -0.225 119.962 120.200 -0.022 0.000 2.204 86 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 86 E C 0.386 176.795 176.600 -0.318 0.000 0.990 86 E CA 0.998 57.300 56.400 -0.163 0.000 0.821 86 E CB 0.023 29.603 29.700 -0.200 0.000 0.750 86 E HN 0.552 nan 8.360 nan 0.000 0.477 87 H N -1.766 117.305 119.070 0.002 0.000 2.520 87 H HA 0.293 4.849 4.556 -0.000 0.000 0.284 87 H C 0.788 176.114 175.328 -0.003 0.000 1.037 87 H CA 0.456 56.505 56.048 0.000 0.000 1.168 87 H CB 1.209 30.973 29.762 0.003 0.000 1.497 87 H HN 0.288 nan 8.280 nan 0.000 0.547 88 G N 0.715 109.548 108.800 0.054 0.000 2.153 88 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.252 88 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.252 88 G C -0.022 174.901 174.900 0.040 0.000 0.994 88 G CA 0.400 45.520 45.100 0.033 0.000 0.698 88 G HN 0.266 nan 8.290 nan 0.000 0.521 89 V N 2.980 122.930 119.914 0.059 0.000 2.408 89 V HA 0.355 4.475 4.120 -0.000 0.000 0.267 89 V C -1.037 175.074 176.094 0.028 0.000 1.047 89 V CA -1.363 60.964 62.300 0.044 0.000 0.937 89 V CB 1.222 33.080 31.823 0.058 0.000 0.999 89 V HN 0.278 nan 8.190 nan 0.000 0.472 90 P HA 0.083 nan 4.420 nan 0.000 0.264 90 P C -0.685 176.618 177.300 0.005 0.000 1.193 90 P CA 0.221 63.326 63.100 0.008 0.000 0.763 90 P CB 0.912 32.615 31.700 0.007 0.000 0.810 91 V N 5.204 125.117 119.914 -0.002 0.000 2.459 91 V HA 0.377 4.497 4.120 -0.000 0.000 0.295 91 V C 0.441 176.525 176.094 -0.016 0.000 1.029 91 V CA -0.648 61.645 62.300 -0.012 0.000 0.874 91 V CB 1.665 33.480 31.823 -0.013 0.000 0.985 91 V HN 0.380 nan 8.190 nan 0.000 0.438 92 I N 5.457 126.014 120.570 -0.021 0.000 2.433 92 I HA 0.478 4.648 4.170 -0.000 0.000 0.292 92 I C -0.513 175.586 176.117 -0.029 0.000 1.001 92 I CA -0.744 60.542 61.300 -0.023 0.000 1.119 92 I CB 1.649 39.637 38.000 -0.020 0.000 1.289 92 I HN 0.460 nan 8.210 nan 0.000 0.438 93 L N 5.917 127.123 121.223 -0.029 0.000 2.317 93 L HA 0.566 4.906 4.340 -0.000 0.000 0.281 93 L C -0.617 176.234 176.870 -0.030 0.000 1.024 93 L CA 0.205 55.026 54.840 -0.032 0.000 0.810 93 L CB 1.308 43.349 42.059 -0.031 0.000 1.240 93 L HN 0.463 nan 8.230 nan 0.000 0.427 94 D N 6.373 126.754 120.400 -0.031 0.000 2.446 94 D HA 0.358 4.998 4.640 -0.000 0.000 0.251 94 D C -2.435 173.847 176.300 -0.030 0.000 1.137 94 D CA -1.775 52.208 54.000 -0.028 0.000 0.890 94 D CB 1.899 42.684 40.800 -0.025 0.000 1.071 94 D HN 0.364 nan 8.370 nan 0.000 0.528 95 P HA 0.047 nan 4.420 nan 0.000 0.225 95 P C 0.055 177.337 177.300 -0.029 0.000 1.768 95 P CA -0.336 62.744 63.100 -0.033 0.000 0.943 95 P CB -0.085 31.600 31.700 -0.024 0.000 1.936 96 V N 1.242 121.140 119.914 -0.027 0.000 2.506 96 V HA 0.125 4.245 4.120 -0.000 0.000 0.296 96 V C 1.855 177.932 176.094 -0.028 0.000 1.004 96 V CA 1.660 63.948 62.300 -0.020 0.000 1.150 96 V CB -0.811 31.003 31.823 -0.014 0.000 0.911 96 V HN 0.723 nan 8.190 nan 0.000 0.476 97 G N 3.704 112.488 108.800 -0.027 0.000 2.159 97 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.256 97 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.256 97 G C 0.433 175.294 174.900 -0.066 0.000 0.977 97 G CA 0.123 45.200 45.100 -0.040 0.000 0.652 97 G HN 1.681 nan 8.290 nan 0.000 0.531 98 A N -0.289 122.496 122.820 -0.059 0.000 2.548 98 A HA 0.610 4.930 4.320 -0.000 0.000 0.247 98 A C 2.037 179.523 177.584 -0.164 0.000 1.067 98 A CA 2.149 54.145 52.037 -0.068 0.000 0.757 98 A CB -0.121 18.871 19.000 -0.014 0.000 0.996 98 A HN 2.414 nan 8.150 nan 0.000 0.504 99 G N 1.132 109.776 108.800 -0.261 0.000 2.254 99 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.225 99 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.225 99 G C 1.309 175.963 174.900 -0.410 0.000 1.003 99 G CA 1.014 45.697 45.100 -0.694 0.000 0.622 99 G HN 1.880 nan 8.290 nan 0.000 0.507 100 A N -0.109 122.580 122.820 -0.220 0.000 1.873 100 A HA 0.455 4.775 4.320 -0.000 0.000 0.215 100 A C 1.639 179.181 177.584 -0.070 0.000 1.186 100 A CA 2.762 54.728 52.037 -0.119 0.000 0.616 100 A CB -0.523 18.436 19.000 -0.069 0.000 0.823 100 A HN 1.957 nan 8.150 nan 0.000 0.442 101 T N -5.790 108.739 114.554 -0.042 0.000 2.906 101 T HA 0.568 4.918 4.350 -0.000 0.000 0.295 101 T C -2.539 172.175 174.700 0.024 0.000 1.075 101 T CA -1.570 60.536 62.100 0.010 0.000 1.005 101 T CB 1.911 70.815 68.868 0.060 0.000 1.136 101 T HN -0.100 nan 8.240 nan 0.000 0.498 102 P HA 0.023 nan 4.420 nan 0.000 0.217 102 P C 1.185 178.551 177.300 0.110 0.000 1.150 102 P CA 0.359 63.499 63.100 0.066 0.000 0.832 102 P CB -0.081 31.662 31.700 0.072 0.000 0.787 103 F N 0.976 120.916 119.950 -0.017 0.000 2.126 103 F HA -0.198 4.329 4.527 0.000 0.000 0.299 103 F C 2.119 177.909 175.800 -0.017 0.000 1.096 103 F CA 1.498 59.489 58.000 -0.015 0.000 1.255 103 F CB -0.383 38.608 39.000 -0.016 0.000 0.997 103 F HN -0.263 nan 8.300 nan 0.000 0.479 104 R N -0.035 120.418 120.500 -0.078 0.000 2.070 104 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 104 R C 2.148 178.352 176.300 -0.161 0.000 1.138 104 R CA 2.076 58.074 56.100 -0.171 0.000 0.936 104 R CB -1.661 28.596 30.300 -0.072 0.000 0.839 104 R HN 0.282 nan 8.270 nan 0.000 0.429 105 T N 1.522 116.025 114.554 -0.085 0.000 2.684 105 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 105 T C 1.778 176.440 174.700 -0.064 0.000 1.036 105 T CA 1.654 63.724 62.100 -0.051 0.000 1.148 105 T CB -0.195 68.670 68.868 -0.005 0.000 0.863 105 T HN 0.410 nan 8.240 nan 0.000 0.436 106 E N 1.034 121.194 120.200 -0.067 0.000 2.058 106 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 106 E C 2.637 179.162 176.600 -0.124 0.000 0.997 106 E CA 1.420 57.783 56.400 -0.062 0.000 0.801 106 E CB -0.188 29.504 29.700 -0.014 0.000 0.746 106 E HN 0.336 nan 8.360 nan 0.000 0.450 107 S N 0.620 116.166 115.700 -0.257 0.000 2.368 107 S HA -0.176 4.294 4.470 -0.000 0.000 0.225 107 S C 2.106 176.602 174.600 -0.172 0.000 1.030 107 S CA 0.978 59.004 58.200 -0.291 0.000 0.999 107 S CB -0.213 62.666 63.200 -0.535 0.000 0.844 107 S HN 0.400 nan 8.310 nan 0.000 0.459 108 A N 1.975 124.710 122.820 -0.142 0.000 1.898 108 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 108 A C 2.141 179.689 177.584 -0.061 0.000 1.181 108 A CA 1.165 53.149 52.037 -0.089 0.000 0.620 108 A CB -0.414 18.546 19.000 -0.067 0.000 0.819 108 A HN 0.442 nan 8.150 nan 0.000 0.442 109 R N -0.337 120.131 120.500 -0.054 0.000 2.115 109 R HA -0.076 4.264 4.340 -0.000 0.000 0.230 109 R C 1.358 177.638 176.300 -0.034 0.000 1.111 109 R CA 1.215 57.295 56.100 -0.034 0.000 0.976 109 R CB -0.324 29.963 30.300 -0.022 0.000 0.870 109 R HN 0.445 nan 8.270 nan 0.000 0.445 110 D N 0.920 121.291 120.400 -0.047 0.000 2.117 110 D HA -0.097 4.543 4.640 -0.000 0.000 0.198 110 D C 1.909 178.188 176.300 -0.034 0.000 0.982 110 D CA 1.053 55.030 54.000 -0.038 0.000 0.828 110 D CB -0.049 40.723 40.800 -0.047 0.000 0.967 110 D HN 0.197 nan 8.370 nan 0.000 0.464 111 I N 0.718 121.261 120.570 -0.045 0.000 2.286 111 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 111 I C 2.365 178.466 176.117 -0.027 0.000 1.115 111 I CA 0.640 61.918 61.300 -0.037 0.000 1.392 111 I CB -0.083 37.889 38.000 -0.047 0.000 1.065 111 I HN -0.043 nan 8.210 nan 0.000 0.418 112 I N 1.022 121.575 120.570 -0.027 0.000 2.226 112 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 112 I C 2.520 178.628 176.117 -0.015 0.000 1.100 112 I CA 1.410 62.698 61.300 -0.020 0.000 1.374 112 I CB -0.359 37.629 38.000 -0.019 0.000 1.057 112 I HN 0.295 nan 8.210 nan 0.000 0.413 113 R N 0.303 120.794 120.500 -0.015 0.000 2.323 113 R HA 0.029 4.369 4.340 -0.000 0.000 0.198 113 R C 1.101 177.396 176.300 -0.009 0.000 0.988 113 R CA 0.666 56.760 56.100 -0.010 0.000 1.041 113 R CB -0.102 30.193 30.300 -0.008 0.000 0.926 113 R HN 0.315 nan 8.270 nan 0.000 0.476 114 E N 0.594 120.788 120.200 -0.010 0.000 2.485 114 E HA 0.178 4.528 4.350 -0.000 0.000 0.213 114 E C -0.356 176.241 176.600 -0.006 0.000 0.923 114 E CA 0.196 56.592 56.400 -0.007 0.000 1.054 114 E CB 1.490 31.187 29.700 -0.005 0.000 1.077 114 E HN 0.037 nan 8.360 nan 0.000 0.509 115 V N 2.095 122.004 119.914 -0.009 0.000 2.638 115 V HA 0.357 4.476 4.120 -0.000 0.000 0.306 115 V C -0.046 176.042 176.094 -0.010 0.000 1.052 115 V CA -0.855 61.440 62.300 -0.008 0.000 0.885 115 V CB 2.357 34.173 31.823 -0.011 0.000 0.999 115 V HN -0.033 nan 8.190 nan 0.000 0.424 116 R N 4.063 124.558 120.500 -0.008 0.000 2.347 116 R HA 0.550 4.890 4.340 -0.000 0.000 0.304 116 R C -1.050 175.244 176.300 -0.010 0.000 1.072 116 R CA -0.257 55.837 56.100 -0.010 0.000 0.980 116 R CB 0.608 30.902 30.300 -0.009 0.000 0.986 116 R HN 0.536 nan 8.270 nan 0.000 0.448 117 L N 1.910 123.126 121.223 -0.013 0.000 2.317 117 L HA 0.352 4.692 4.340 -0.000 0.000 0.281 117 L C 1.081 177.942 176.870 -0.015 0.000 1.024 117 L CA -0.391 54.441 54.840 -0.014 0.000 0.810 117 L CB 1.857 43.906 42.059 -0.017 0.000 1.240 117 L HN 0.742 nan 8.230 nan 0.000 0.427 118 A N 2.758 125.569 122.820 -0.014 0.000 1.970 118 A HA 0.527 4.847 4.320 -0.000 0.000 0.216 118 A C 0.850 178.423 177.584 -0.019 0.000 1.170 118 A CA 1.235 53.262 52.037 -0.016 0.000 0.645 118 A CB -0.012 18.980 19.000 -0.012 0.000 0.816 118 A HN 0.798 nan 8.150 nan 0.000 0.447 119 A N -1.459 121.350 122.820 -0.018 0.000 2.597 119 A HA 0.642 4.962 4.320 -0.000 0.000 0.292 119 A C -1.352 176.220 177.584 -0.020 0.000 1.057 119 A CA -0.475 51.551 52.037 -0.019 0.000 0.674 119 A CB 0.537 19.524 19.000 -0.022 0.000 1.278 119 A HN 0.257 nan 8.150 nan 0.000 0.416 120 I N 1.056 121.614 120.570 -0.019 0.000 2.498 120 I HA 0.552 4.722 4.170 -0.000 0.000 0.290 120 I C -0.081 176.023 176.117 -0.021 0.000 1.032 120 I CA -0.580 60.708 61.300 -0.020 0.000 1.073 120 I CB 1.975 39.966 38.000 -0.015 0.000 1.251 120 I HN 0.620 nan 8.210 nan 0.000 0.426 121 R N 4.098 124.582 120.500 -0.025 0.000 2.476 121 R HA 0.801 5.141 4.340 -0.000 0.000 0.305 121 R C -0.830 175.457 176.300 -0.021 0.000 0.965 121 R CA -0.417 55.666 56.100 -0.028 0.000 0.867 121 R CB 2.157 32.431 30.300 -0.044 0.000 1.176 121 R HN 0.952 nan 8.270 nan 0.000 0.447 122 G N 2.124 110.916 108.800 -0.013 0.000 2.495 122 G HA2 0.121 4.081 3.960 -0.000 0.000 0.294 122 G HA3 0.121 4.081 3.960 -0.000 0.000 0.294 122 G C -1.427 173.475 174.900 0.003 0.000 1.397 122 G CA -0.937 44.160 45.100 -0.004 0.000 0.790 122 G HN 0.640 nan 8.290 nan 0.000 0.486 123 N N -0.480 118.227 118.700 0.011 0.000 2.408 123 N HA 0.514 5.254 4.740 -0.000 0.000 0.260 123 N C 1.536 177.060 175.510 0.023 0.000 1.242 123 N CA 0.382 53.442 53.050 0.016 0.000 0.959 123 N CB 1.167 39.666 38.487 0.020 0.000 1.201 123 N HN 0.860 nan 8.380 nan 0.000 0.511 124 A N 0.451 123.283 122.820 0.021 0.000 1.927 124 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 124 A C 2.185 179.791 177.584 0.037 0.000 1.185 124 A CA 2.556 54.606 52.037 0.021 0.000 0.639 124 A CB -1.652 17.357 19.000 0.014 0.000 0.820 124 A HN 0.908 nan 8.150 nan 0.000 0.451 125 A N -0.396 122.461 122.820 0.062 0.000 1.858 125 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 125 A C 1.920 179.627 177.584 0.204 0.000 1.190 125 A CA 1.753 53.871 52.037 0.134 0.000 0.617 125 A CB -0.679 18.403 19.000 0.136 0.000 0.827 125 A HN 0.635 nan 8.150 nan 0.000 0.443 126 E N -0.377 119.892 120.200 0.115 0.000 2.085 126 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 126 E C 1.926 178.576 176.600 0.083 0.000 0.994 126 E CA 1.291 57.743 56.400 0.088 0.000 0.801 126 E CB -0.252 29.467 29.700 0.032 0.000 0.743 126 E HN 0.539 nan 8.360 nan 0.000 0.453 127 I N 0.987 121.588 120.570 0.051 0.000 2.226 127 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 127 I C 2.495 178.625 176.117 0.022 0.000 1.100 127 I CA 1.159 62.476 61.300 0.028 0.000 1.374 127 I CB -1.386 36.622 38.000 0.013 0.000 1.057 127 I HN 0.054 nan 8.210 nan 0.000 0.413 128 A N 0.232 123.058 122.820 0.010 0.000 1.877 128 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 128 A C 2.170 179.703 177.584 -0.086 0.000 1.186 128 A CA 1.838 53.840 52.037 -0.058 0.000 0.620 128 A CB -1.113 17.819 19.000 -0.113 0.000 0.822 128 A HN 0.473 nan 8.150 nan 0.000 0.443 129 H N -0.930 118.136 119.070 -0.007 0.000 2.389 129 H HA -0.044 4.512 4.556 -0.000 0.000 0.299 129 H C 2.320 177.640 175.328 -0.013 0.000 1.081 129 H CA 1.893 57.935 56.048 -0.008 0.000 1.345 129 H CB -0.202 29.555 29.762 -0.008 0.000 1.393 129 H HN 0.443 nan 8.280 nan 0.000 0.520 130 T N 0.112 114.727 114.554 0.102 0.000 2.788 130 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 130 T C 1.841 176.552 174.700 0.019 0.000 1.044 130 T CA 1.507 63.632 62.100 0.043 0.000 1.139 130 T CB -0.303 68.577 68.868 0.020 0.000 0.867 130 T HN 0.367 nan 8.240 nan 0.000 0.454 131 V N -0.863 119.056 119.914 0.009 0.000 3.421 131 V HA 0.616 4.736 4.120 -0.000 0.000 0.316 131 V C 0.917 177.004 176.094 -0.012 0.000 1.347 131 V CA -0.205 62.092 62.300 -0.004 0.000 1.183 131 V CB -1.413 30.405 31.823 -0.009 0.000 1.092 131 V HN 0.542 nan 8.190 nan 0.000 0.433 148 G N 0.538 109.348 108.800 0.016 0.000 2.503 148 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.221 148 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.221 148 G C 1.279 176.184 174.900 0.007 0.000 1.131 148 G CA 2.172 47.278 45.100 0.011 0.000 0.756 148 G HN 0.455 nan 8.290 nan 0.000 0.572 149 D N 0.137 120.540 120.400 0.006 0.000 2.097 149 D HA -0.076 4.564 4.640 -0.000 0.000 0.197 149 D C 2.534 178.835 176.300 0.002 0.000 0.984 149 D CA 0.406 54.407 54.000 0.002 0.000 0.826 149 D CB -0.085 40.716 40.800 0.001 0.000 0.973 149 D HN 0.206 nan 8.370 nan 0.000 0.460 150 I N 0.622 121.195 120.570 0.006 0.000 2.439 150 I HA -0.126 4.044 4.170 -0.000 0.000 0.251 150 I C 2.379 178.502 176.117 0.010 0.000 1.139 150 I CA 0.575 61.879 61.300 0.007 0.000 1.438 150 I CB -0.890 37.115 38.000 0.008 0.000 1.085 150 I HN 0.124 nan 8.210 nan 0.000 0.427 151 I N 0.538 121.116 120.570 0.014 0.000 2.202 151 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 151 I C 2.810 178.935 176.117 0.013 0.000 1.091 151 I CA 1.171 62.482 61.300 0.018 0.000 1.368 151 I CB -0.373 37.639 38.000 0.020 0.000 1.058 151 I HN 0.150 nan 8.210 nan 0.000 0.410 152 R N 0.359 120.863 120.500 0.007 0.000 2.083 152 R HA -0.223 4.117 4.340 -0.000 0.000 0.237 152 R C 2.339 178.639 176.300 0.001 0.000 1.137 152 R CA 1.601 57.702 56.100 0.002 0.000 0.951 152 R CB -0.615 29.683 30.300 -0.002 0.000 0.851 152 R HN 0.224 nan 8.270 nan 0.000 0.434 153 L N 0.687 121.909 121.223 -0.001 0.000 2.042 153 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 153 L C 2.200 179.071 176.870 0.001 0.000 1.076 153 L CA 2.167 57.005 54.840 -0.004 0.000 0.749 153 L CB -0.590 41.465 42.059 -0.007 0.000 0.893 153 L HN 0.161 nan 8.230 nan 0.000 0.432 154 A N -1.051 121.774 122.820 0.008 0.000 1.855 154 A HA -0.258 4.062 4.320 -0.000 0.000 0.215 154 A C 2.276 179.870 177.584 0.017 0.000 1.191 154 A CA 1.653 53.699 52.037 0.014 0.000 0.613 154 A CB -0.846 18.168 19.000 0.024 0.000 0.829 154 A HN 0.576 nan 8.150 nan 0.000 0.442 155 Q N -0.179 119.632 119.800 0.018 0.000 2.061 155 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 155 Q C 2.156 178.160 176.000 0.006 0.000 0.984 155 Q CA 2.488 58.300 55.803 0.016 0.000 0.846 155 Q CB -0.420 28.325 28.738 0.012 0.000 0.902 155 Q HN 0.759 nan 8.270 nan 0.000 0.421 156 Q N -0.991 118.810 119.800 0.001 0.000 2.079 156 Q HA -0.076 4.264 4.340 -0.000 0.000 0.200 156 Q C 2.016 178.014 176.000 -0.003 0.000 0.974 156 Q CA 1.298 57.099 55.803 -0.003 0.000 0.840 156 Q CB -0.224 28.511 28.738 -0.006 0.000 0.898 156 Q HN 0.519 nan 8.270 nan 0.000 0.430 157 A N 0.807 123.625 122.820 -0.002 0.000 1.969 157 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 157 A C 2.226 179.809 177.584 -0.001 0.000 1.169 157 A CA 1.336 53.371 52.037 -0.003 0.000 0.635 157 A CB -0.542 18.456 19.000 -0.003 0.000 0.810 157 A HN 0.379 nan 8.150 nan 0.000 0.445 158 A N -0.524 122.298 122.820 0.003 0.000 1.930 158 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 158 A C 2.106 179.691 177.584 0.001 0.000 1.175 158 A CA 1.529 53.569 52.037 0.005 0.000 0.627 158 A CB -0.427 18.582 19.000 0.015 0.000 0.815 158 A HN 0.653 nan 8.150 nan 0.000 0.443 159 Q N -0.246 119.554 119.800 -0.000 0.000 2.049 159 Q HA -0.093 4.247 4.340 -0.000 0.000 0.198 159 Q C 2.011 178.007 176.000 -0.006 0.000 0.971 159 Q CA 1.404 57.204 55.803 -0.004 0.000 0.833 159 Q CB -0.183 28.551 28.738 -0.006 0.000 0.896 159 Q HN 0.587 nan 8.270 nan 0.000 0.434 160 K N 0.206 120.602 120.400 -0.006 0.000 2.057 160 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 160 K C 1.629 178.225 176.600 -0.007 0.000 1.049 160 K CA 0.873 57.156 56.287 -0.007 0.000 0.931 160 K CB 0.056 32.552 32.500 -0.007 0.000 0.714 160 K HN 0.085 nan 8.250 nan 0.000 0.440 161 L N 0.754 121.973 121.223 -0.007 0.000 2.558 161 L HA 0.042 4.382 4.340 -0.000 0.000 0.225 161 L C 0.175 177.040 176.870 -0.008 0.000 1.128 161 L CA 0.453 55.289 54.840 -0.008 0.000 0.868 161 L CB -1.221 40.834 42.059 -0.008 0.000 1.006 161 L HN 0.252 nan 8.230 nan 0.000 0.454 162 N N 0.024 118.719 118.700 -0.007 0.000 2.714 162 N HA -0.210 4.530 4.740 -0.000 0.000 0.253 162 N C 0.013 175.517 175.510 -0.010 0.000 1.024 162 N CA 1.032 54.077 53.050 -0.008 0.000 0.726 162 N CB -0.763 37.719 38.487 -0.009 0.000 0.908 162 N HN 0.429 nan 8.380 nan 0.000 0.542 163 T N -2.142 112.407 114.554 -0.008 0.000 2.647 163 T HA 0.667 5.017 4.350 -0.000 0.000 0.295 163 T C -1.208 173.487 174.700 -0.007 0.000 1.126 163 T CA -0.098 61.996 62.100 -0.011 0.000 1.040 163 T CB 1.082 69.943 68.868 -0.012 0.000 1.472 163 T HN -0.069 nan 8.240 nan 0.000 0.500 164 V N 2.852 122.759 119.914 -0.011 0.000 2.427 164 V HA 0.541 4.661 4.120 -0.000 0.000 0.286 164 V C -0.451 175.640 176.094 -0.004 0.000 1.034 164 V CA -0.765 61.532 62.300 -0.006 0.000 0.893 164 V CB 1.359 33.171 31.823 -0.018 0.000 0.982 164 V HN 0.584 nan 8.190 nan 0.000 0.452 165 I N 4.336 124.910 120.570 0.005 0.000 2.362 165 I HA 0.570 4.740 4.170 -0.000 0.000 0.289 165 I C 0.345 176.465 176.117 0.004 0.000 0.994 165 I CA -0.390 60.912 61.300 0.003 0.000 1.158 165 I CB 1.486 39.491 38.000 0.007 0.000 1.315 165 I HN 0.677 nan 8.210 nan 0.000 0.451 166 A N 8.355 131.171 122.820 -0.007 0.000 2.316 166 A HA 0.689 5.009 4.320 -0.000 0.000 0.324 166 A C -0.307 177.270 177.584 -0.012 0.000 1.375 166 A CA -0.442 51.587 52.037 -0.013 0.000 0.882 166 A CB 0.201 19.183 19.000 -0.031 0.000 1.152 166 A HN 0.636 nan 8.150 nan 0.000 0.512 167 I N 3.556 124.123 120.570 -0.005 0.000 2.297 167 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 167 I C 0.654 176.767 176.117 -0.007 0.000 1.033 167 I CA -0.219 61.079 61.300 -0.003 0.000 1.253 167 I CB 1.513 39.515 38.000 0.003 0.000 1.396 167 I HN 0.687 nan 8.210 nan 0.000 0.476 168 T N 2.482 117.032 114.554 -0.006 0.000 2.856 168 T HA 0.783 5.133 4.350 -0.000 0.000 0.292 168 T C 0.215 174.918 174.700 0.004 0.000 0.980 168 T CA -0.560 61.538 62.100 -0.004 0.000 1.091 168 T CB 2.015 70.882 68.868 -0.002 0.000 0.936 168 T HN 0.806 nan 8.240 nan 0.000 0.503 169 G N 1.478 110.280 108.800 0.004 0.000 2.578 169 G HA2 0.366 4.326 3.960 -0.000 0.000 0.302 169 G HA3 0.366 4.326 3.960 -0.000 0.000 0.302 169 G C -0.007 174.897 174.900 0.008 0.000 1.243 169 G CA -0.706 44.398 45.100 0.007 0.000 0.843 169 G HN 0.555 nan 8.290 nan 0.000 0.486 170 E N -1.297 118.907 120.200 0.007 0.000 2.110 170 E HA 0.030 4.380 4.350 -0.000 0.000 0.193 170 E C 0.465 177.067 176.600 0.004 0.000 0.988 170 E CA 0.940 57.346 56.400 0.010 0.000 0.804 170 E CB 0.116 29.822 29.700 0.010 0.000 0.745 170 E HN 0.098 nan 8.360 nan 0.000 0.458 171 V N 2.783 122.686 119.914 -0.019 0.000 2.384 171 V HA 0.121 4.241 4.120 -0.000 0.000 0.287 171 V C -0.546 175.491 176.094 -0.095 0.000 1.020 171 V CA -0.773 61.470 62.300 -0.095 0.000 0.850 171 V CB 1.583 33.365 31.823 -0.068 0.000 0.987 171 V HN 0.040 nan 8.190 nan 0.000 0.436 172 D N 3.532 123.857 120.400 -0.125 0.000 2.256 172 D HA 0.408 5.048 4.640 -0.000 0.000 0.250 172 D C -0.477 175.782 176.300 -0.068 0.000 1.093 172 D CA -0.071 53.886 54.000 -0.072 0.000 0.882 172 D CB 2.588 43.357 40.800 -0.053 0.000 1.185 172 D HN 0.243 nan 8.370 nan 0.000 0.437 173 V N 3.750 123.650 119.914 -0.023 0.000 2.378 173 V HA 0.286 4.406 4.120 -0.000 0.000 0.288 173 V C -0.115 175.997 176.094 0.029 0.000 1.016 173 V CA -0.758 61.549 62.300 0.011 0.000 0.840 173 V CB 1.497 33.329 31.823 0.015 0.000 0.994 173 V HN 0.343 nan 8.190 nan 0.000 0.431 174 I N 4.142 124.752 120.570 0.067 0.000 2.406 174 I HA 0.868 5.038 4.170 -0.000 0.000 0.290 174 I C 0.138 176.329 176.117 0.124 0.000 0.999 174 I CA -0.597 60.743 61.300 0.066 0.000 1.124 174 I CB 1.456 39.476 38.000 0.033 0.000 1.289 174 I HN 0.661 nan 8.210 nan 0.000 0.441 175 A N 5.229 128.103 122.820 0.091 0.000 2.486 175 A HA 0.780 5.100 4.320 -0.000 0.000 0.300 175 A C -1.008 176.626 177.584 0.082 0.000 1.048 175 A CA -0.526 51.579 52.037 0.112 0.000 0.696 175 A CB 2.219 21.267 19.000 0.081 0.000 1.278 175 A HN 0.743 nan 8.150 nan 0.000 0.405 176 D N -0.015 120.449 120.400 0.106 0.000 2.650 176 D HA 0.418 5.058 4.640 -0.000 0.000 0.255 176 D C 0.784 177.117 176.300 0.055 0.000 1.135 176 D CA 0.268 54.308 54.000 0.067 0.000 1.099 176 D CB -0.084 40.754 40.800 0.064 0.000 1.273 176 D HN 0.196 nan 8.370 nan 0.000 0.628 177 T N -0.743 113.829 114.554 0.031 0.000 2.803 177 T HA -0.085 4.265 4.350 -0.000 0.000 0.269 177 T C 1.495 176.184 174.700 -0.017 0.000 1.052 177 T CA 2.173 64.277 62.100 0.007 0.000 1.136 177 T CB -0.287 68.580 68.868 -0.003 0.000 0.864 177 T HN 0.564 nan 8.240 nan 0.000 0.467 178 S N -0.495 115.188 115.700 -0.028 0.000 2.526 178 S HA 0.193 4.663 4.470 -0.000 0.000 0.220 178 S C 0.339 174.718 174.600 -0.368 0.000 1.017 178 S CA -0.585 57.503 58.200 -0.186 0.000 0.930 178 S CB 0.279 63.333 63.200 -0.243 0.000 0.856 178 S HN 0.497 nan 8.310 nan 0.000 0.497 179 H N 0.184 119.297 119.070 0.072 0.000 2.821 179 H HA 0.712 5.268 4.556 -0.000 0.000 0.373 179 H C -1.463 173.943 175.328 0.131 0.000 1.165 179 H CA -0.668 55.444 56.048 0.107 0.000 1.154 179 H CB 2.281 32.183 29.762 0.234 0.000 1.765 179 H HN 0.024 nan 8.280 nan 0.000 0.549 180 V N 2.313 122.353 119.914 0.211 0.000 2.760 180 V HA 0.353 4.473 4.120 -0.000 0.000 0.309 180 V C -1.309 174.861 176.094 0.128 0.000 1.077 180 V CA -0.828 61.581 62.300 0.181 0.000 0.910 180 V CB 1.893 33.764 31.823 0.081 0.000 1.008 180 V HN 0.601 nan 8.190 nan 0.000 0.424 181 Y N 0.913 121.260 120.300 0.078 0.000 2.553 181 Y HA 0.711 5.261 4.550 -0.000 0.000 0.347 181 Y C 0.389 176.308 175.900 0.033 0.000 1.019 181 Y CA -0.789 57.351 58.100 0.068 0.000 1.032 181 Y CB 2.633 41.134 38.460 0.068 0.000 1.284 181 Y HN 0.729 nan 8.280 nan 0.000 0.466 182 T N 1.072 115.750 114.554 0.206 0.000 2.829 182 T HA 0.827 5.177 4.350 -0.000 0.000 0.280 182 T C -1.031 173.633 174.700 -0.061 0.000 0.999 182 T CA -0.819 61.297 62.100 0.027 0.000 0.983 182 T CB 0.879 69.768 68.868 0.034 0.000 0.968 182 T HN 0.475 nan 8.240 nan 0.000 0.446 183 L N 3.128 124.197 121.223 -0.256 0.000 2.346 183 L HA 0.514 4.854 4.340 -0.000 0.000 0.274 183 L C 0.186 176.815 176.870 -0.402 0.000 1.007 183 L CA -1.085 53.653 54.840 -0.170 0.000 0.818 183 L CB 1.579 43.609 42.059 -0.048 0.000 1.284 183 L HN 0.795 nan 8.230 nan 0.000 0.424 184 H N 1.930 121.047 119.070 0.078 0.000 2.551 184 H HA 0.382 4.938 4.556 -0.000 0.000 0.238 184 H C -0.998 174.389 175.328 0.098 0.000 1.345 184 H CA -0.316 55.779 56.048 0.077 0.000 1.105 184 H CB 0.569 30.372 29.762 0.068 0.000 1.805 184 H HN 0.667 nan 8.280 nan 0.000 0.553 185 N N -0.194 118.601 118.700 0.158 0.000 2.701 185 N HA 0.616 5.356 4.740 -0.000 0.000 0.290 185 N C 0.121 175.709 175.510 0.131 0.000 1.338 185 N CA 0.041 53.190 53.050 0.165 0.000 0.799 185 N CB 2.460 41.041 38.487 0.158 0.000 1.491 185 N HN 0.418 nan 8.380 nan 0.000 0.540 186 G N -0.649 108.229 108.800 0.130 0.000 2.525 186 G HA2 0.033 3.993 3.960 -0.000 0.000 0.685 186 G HA3 0.033 3.993 3.960 -0.000 0.000 0.685 186 G C -1.764 173.232 174.900 0.160 0.000 1.290 186 G CA -0.730 44.451 45.100 0.135 0.000 0.915 186 G HN 0.915 nan 8.290 nan 0.000 0.548 187 H N -0.767 118.326 119.070 0.039 0.000 2.996 187 H HA 0.608 5.164 4.556 -0.000 0.000 0.368 187 H C 1.215 176.501 175.328 -0.071 0.000 1.185 187 H CA -0.581 55.457 56.048 -0.018 0.000 1.160 187 H CB 1.528 31.261 29.762 -0.047 0.000 1.820 187 H HN 0.508 nan 8.280 nan 0.000 0.547 188 K N 2.523 122.716 120.400 -0.345 0.000 2.211 188 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 188 K C 1.514 178.062 176.600 -0.086 0.000 1.047 188 K CA 1.200 57.385 56.287 -0.171 0.000 0.935 188 K CB 0.040 32.409 32.500 -0.219 0.000 0.728 188 K HN 0.561 nan 8.250 nan 0.000 0.452 189 L N 0.829 122.029 121.223 -0.039 0.000 2.353 189 L HA -0.171 4.169 4.340 -0.000 0.000 0.220 189 L C 1.937 178.577 176.870 -0.383 0.000 1.133 189 L CA 0.661 55.225 54.840 -0.460 0.000 0.798 189 L CB -0.254 41.043 42.059 -1.270 0.000 0.922 189 L HN 0.223 nan 8.230 nan 0.000 0.445 190 L N -0.501 120.662 121.223 -0.099 0.000 2.191 190 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 190 L C 2.619 179.566 176.870 0.127 0.000 1.103 190 L CA 1.714 56.675 54.840 0.201 0.000 0.769 190 L CB -0.797 41.418 42.059 0.261 0.000 0.908 190 L HN 0.457 nan 8.230 nan 0.000 0.438 191 T N -4.140 110.440 114.554 0.043 0.000 3.113 191 T HA -0.059 4.291 4.350 -0.000 0.000 0.263 191 T C 1.554 176.264 174.700 0.018 0.000 1.143 191 T CA 0.430 62.549 62.100 0.031 0.000 1.090 191 T CB -0.045 68.827 68.868 0.006 0.000 0.922 191 T HN 0.099 nan 8.240 nan 0.000 0.521 192 K N 0.913 121.318 120.400 0.009 0.000 2.374 192 K HA 0.336 4.656 4.320 -0.000 0.000 0.196 192 K C -0.067 176.547 176.600 0.023 0.000 1.023 192 K CA 0.021 56.312 56.287 0.005 0.000 1.103 192 K CB 0.801 33.291 32.500 -0.017 0.000 0.848 192 K HN 0.330 nan 8.250 nan 0.000 0.528 193 V N 1.628 121.571 119.914 0.048 0.000 2.378 193 V HA 0.138 4.258 4.120 -0.000 0.000 0.288 193 V C 0.160 176.210 176.094 -0.073 0.000 1.016 193 V CA -0.844 61.439 62.300 -0.028 0.000 0.840 193 V CB 1.643 33.476 31.823 0.017 0.000 0.994 193 V HN 0.022 nan 8.190 nan 0.000 0.431 194 T N 3.937 118.412 114.554 -0.131 0.000 2.902 194 T HA 0.416 4.766 4.350 -0.000 0.000 0.301 194 T C 1.189 175.841 174.700 -0.079 0.000 1.012 194 T CA 1.586 63.638 62.100 -0.081 0.000 1.151 194 T CB 0.137 68.964 68.868 -0.068 0.000 0.946 194 T HN 1.576 nan 8.240 nan 0.000 0.542 195 G N 2.951 111.794 108.800 0.071 0.000 2.157 195 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.239 195 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.239 195 G C 1.112 176.238 174.900 0.376 0.000 0.982 195 G CA 0.426 45.661 45.100 0.224 0.000 0.650 195 G HN 1.119 nan 8.290 nan 0.000 0.527 196 A N 0.285 123.296 122.820 0.318 0.000 1.865 196 A HA 0.426 4.746 4.320 -0.000 0.000 0.217 196 A C 2.228 179.970 177.584 0.263 0.000 1.191 196 A CA 2.353 54.647 52.037 0.428 0.000 0.623 196 A CB -0.891 18.317 19.000 0.346 0.000 0.826 196 A HN 1.948 nan 8.150 nan 0.000 0.444 200 L N 1.010 122.009 121.223 -0.374 0.000 2.042 200 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 200 L C 2.020 178.706 176.870 -0.306 0.000 1.076 200 L CA 3.012 57.465 54.840 -0.645 0.000 0.749 200 L CB -1.137 40.503 42.059 -0.699 0.000 0.893 200 L HN 0.420 nan 8.230 nan 0.000 0.432 201 T N -1.125 113.324 114.554 -0.175 0.000 2.788 201 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 201 T C 1.967 176.625 174.700 -0.070 0.000 1.044 201 T CA 1.589 63.628 62.100 -0.102 0.000 1.139 201 T CB -0.331 68.499 68.868 -0.062 0.000 0.867 201 T HN 0.393 nan 8.240 nan 0.000 0.454 202 S N 0.721 116.384 115.700 -0.061 0.000 2.402 202 S HA -0.044 4.426 4.470 -0.000 0.000 0.229 202 S C 2.286 176.886 174.600 -0.001 0.000 1.021 202 S CA 0.532 58.718 58.200 -0.024 0.000 0.974 202 S CB -0.367 62.822 63.200 -0.017 0.000 0.800 202 S HN 0.275 nan 8.310 nan 0.000 0.484 203 V N 1.282 121.178 119.914 -0.030 0.000 2.358 203 V HA -0.111 4.009 4.120 -0.000 0.000 0.246 203 V C 2.281 178.451 176.094 0.126 0.000 1.047 203 V CA 1.231 63.569 62.300 0.062 0.000 1.035 203 V CB -0.642 31.178 31.823 -0.004 0.000 0.658 203 V HN 0.326 nan 8.190 nan 0.000 0.452 204 V N 0.993 120.900 119.914 -0.012 0.000 2.332 204 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 204 V C 2.609 178.752 176.094 0.081 0.000 1.055 204 V CA 2.257 64.554 62.300 -0.006 0.000 1.038 204 V CB -1.349 30.435 31.823 -0.065 0.000 0.651 204 V HN 0.624 nan 8.190 nan 0.000 0.450 205 G N -0.500 108.333 108.800 0.054 0.000 2.421 205 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.216 205 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.216 205 G C 1.792 176.744 174.900 0.086 0.000 1.171 205 G CA 1.046 46.178 45.100 0.054 0.000 0.775 205 G HN 0.617 nan 8.290 nan 0.000 0.543 206 A N 0.265 123.154 122.820 0.114 0.000 1.908 206 A HA 0.069 4.389 4.320 -0.000 0.000 0.218 206 A C 2.172 179.801 177.584 0.075 0.000 1.181 206 A CA 1.501 53.586 52.037 0.081 0.000 0.627 206 A CB -0.533 18.512 19.000 0.076 0.000 0.818 206 A HN 0.305 nan 8.150 nan 0.000 0.445 207 F N -0.810 119.142 119.950 0.003 0.000 2.259 207 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 207 F C 2.534 178.339 175.800 0.009 0.000 1.088 207 F CA 0.803 58.811 58.000 0.013 0.000 1.358 207 F CB -0.656 38.352 39.000 0.012 0.000 1.040 207 F HN 0.227 nan 8.300 nan 0.000 0.505 208 C N -0.277 119.129 119.300 0.176 0.000 2.437 208 C HA -0.005 4.455 4.460 -0.000 0.000 0.283 208 C C 2.962 177.979 174.990 0.046 0.000 1.424 208 C CA 0.904 59.975 59.018 0.088 0.000 1.782 208 C CB -1.666 26.106 27.740 0.053 0.000 1.833 208 C HN 0.460 nan 8.230 nan 0.000 0.532 209 A N 0.384 123.224 122.820 0.033 0.000 2.067 209 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 209 A C 2.021 179.583 177.584 -0.036 0.000 1.156 209 A CA 1.867 53.902 52.037 -0.004 0.000 0.683 209 A CB -0.272 18.722 19.000 -0.008 0.000 0.808 209 A HN 0.639 nan 8.150 nan 0.000 0.455 210 V N -3.271 116.626 119.914 -0.028 0.000 3.645 210 V HA 0.332 4.452 4.120 -0.000 0.000 0.275 210 V C 0.132 176.225 176.094 -0.003 0.000 1.356 210 V CA 0.637 62.906 62.300 -0.051 0.000 1.051 210 V CB 0.151 31.950 31.823 -0.039 0.000 0.828 210 V HN 0.307 nan 8.190 nan 0.000 0.441 211 E N 0.911 121.138 120.200 0.045 0.000 2.165 211 E HA 0.292 4.642 4.350 -0.000 0.000 0.266 211 E C 0.873 177.503 176.600 0.051 0.000 0.889 211 E CA -0.248 56.200 56.400 0.079 0.000 0.756 211 E CB 1.742 31.535 29.700 0.155 0.000 1.131 211 E HN 0.344 nan 8.360 nan 0.000 0.411 212 E N 3.550 123.771 120.200 0.034 0.000 2.085 212 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 212 E C 0.105 176.685 176.600 -0.032 0.000 0.994 212 E CA 0.729 57.130 56.400 0.002 0.000 0.801 212 E CB 0.101 29.803 29.700 0.003 0.000 0.743 212 E HN 0.433 nan 8.360 nan 0.000 0.453 213 N N 0.442 119.105 118.700 -0.061 0.000 2.406 213 N HA 0.042 4.782 4.740 -0.000 0.000 0.251 213 N C -2.154 173.265 175.510 -0.151 0.000 1.069 213 N CA -1.804 51.119 53.050 -0.212 0.000 0.947 213 N CB 1.380 39.524 38.487 -0.571 0.000 1.111 213 N HN -0.095 nan 8.380 nan 0.000 0.497 214 P HA -0.127 nan 4.420 nan 0.000 0.218 214 P C 1.491 178.750 177.300 -0.069 0.000 1.148 214 P CA 0.471 63.534 63.100 -0.061 0.000 0.822 214 P CB 0.358 32.026 31.700 -0.052 0.000 0.784 215 L N -1.269 119.867 121.223 -0.145 0.000 2.017 215 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 215 L C 2.234 179.115 176.870 0.019 0.000 1.073 215 L CA 1.808 56.587 54.840 -0.101 0.000 0.745 215 L CB -1.324 40.640 42.059 -0.157 0.000 0.894 215 L HN -0.085 nan 8.230 nan 0.000 0.432 216 F N -0.701 119.181 119.950 -0.113 0.000 2.146 216 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 216 F C 2.500 178.256 175.800 -0.074 0.000 1.096 216 F CA 0.341 58.268 58.000 -0.123 0.000 1.275 216 F CB -0.610 38.347 39.000 -0.071 0.000 1.008 216 F HN 0.254 nan 8.300 nan 0.000 0.480 217 A N 0.595 123.517 122.820 0.170 0.000 1.883 217 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 217 A C 2.361 179.951 177.584 0.011 0.000 1.186 217 A CA 1.910 54.037 52.037 0.151 0.000 0.624 217 A CB -1.174 17.910 19.000 0.140 0.000 0.822 217 A HN 0.339 nan 8.150 nan 0.000 0.444 218 A N -0.373 122.430 122.820 -0.029 0.000 1.930 218 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 218 A C 2.132 179.625 177.584 -0.153 0.000 1.175 218 A CA 1.423 53.401 52.037 -0.098 0.000 0.627 218 A CB -0.569 18.392 19.000 -0.065 0.000 0.815 218 A HN 0.501 nan 8.150 nan 0.000 0.443 219 I N -0.305 120.190 120.570 -0.125 0.000 2.179 219 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 219 I C 2.982 178.988 176.117 -0.185 0.000 1.088 219 I CA 1.121 62.325 61.300 -0.160 0.000 1.357 219 I CB -0.313 37.552 38.000 -0.225 0.000 1.051 219 I HN 0.368 nan 8.210 nan 0.000 0.409 220 A N 0.616 123.318 122.820 -0.195 0.000 1.902 220 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 220 A C 2.525 179.699 177.584 -0.684 0.000 1.181 220 A CA 1.788 53.672 52.037 -0.255 0.000 0.623 220 A CB -0.805 18.185 19.000 -0.017 0.000 0.818 220 A HN 0.434 nan 8.150 nan 0.000 0.443 221 A N 0.099 122.282 122.820 -1.062 0.000 1.858 221 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 221 A C 2.118 179.407 177.584 -0.492 0.000 1.190 221 A CA 1.589 52.862 52.037 -1.273 0.000 0.617 221 A CB -0.672 17.850 19.000 -0.796 0.000 0.827 221 A HN 0.482 nan 8.150 nan 0.000 0.443 222 I N -0.208 120.182 120.570 -0.299 0.000 2.286 222 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 222 I C 2.670 178.766 176.117 -0.035 0.000 1.115 222 I CA 1.369 62.594 61.300 -0.125 0.000 1.392 222 I CB -0.244 37.695 38.000 -0.101 0.000 1.065 222 I HN 0.232 nan 8.210 nan 0.000 0.418 223 S N 0.198 115.849 115.700 -0.082 0.000 2.355 223 S HA -0.146 4.324 4.470 -0.000 0.000 0.222 223 S C 2.229 176.835 174.600 0.011 0.000 1.031 223 S CA 1.623 59.816 58.200 -0.012 0.000 0.993 223 S CB -0.165 63.024 63.200 -0.019 0.000 0.859 223 S HN 0.371 nan 8.310 nan 0.000 0.453 224 S N 0.462 116.140 115.700 -0.036 0.000 2.370 224 S HA -0.130 4.340 4.470 -0.000 0.000 0.226 224 S C 1.637 176.276 174.600 0.066 0.000 1.033 224 S CA 1.342 59.562 58.200 0.034 0.000 1.011 224 S CB -0.491 62.769 63.200 0.099 0.000 0.852 224 S HN 0.606 nan 8.310 nan 0.000 0.457 225 Y N 2.295 122.554 120.300 -0.068 0.000 2.145 225 Y HA -0.077 4.473 4.550 -0.000 0.000 0.286 225 Y C 2.467 178.357 175.900 -0.016 0.000 1.145 225 Y CA 1.386 59.465 58.100 -0.036 0.000 1.148 225 Y CB -0.977 37.457 38.460 -0.043 0.000 0.981 225 Y HN 0.233 nan 8.280 nan 0.000 0.507 226 G N -0.688 108.193 108.800 0.134 0.000 2.418 226 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.217 226 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.217 226 G C 1.692 176.572 174.900 -0.034 0.000 1.158 226 G CA 1.385 46.526 45.100 0.068 0.000 0.771 226 G HN 0.367 nan 8.290 nan 0.000 0.545 227 V N 1.547 121.427 119.914 -0.055 0.000 2.295 227 V HA -0.121 3.999 4.120 -0.000 0.000 0.246 227 V C 3.339 179.245 176.094 -0.313 0.000 1.049 227 V CA 1.973 64.155 62.300 -0.196 0.000 1.024 227 V CB -0.909 30.845 31.823 -0.115 0.000 0.648 227 V HN 0.473 nan 8.190 nan 0.000 0.447 228 A N 0.072 122.757 122.820 -0.225 0.000 1.940 228 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 228 A C 2.412 179.835 177.584 -0.269 0.000 1.176 228 A CA 2.276 54.165 52.037 -0.247 0.000 0.631 228 A CB -0.775 18.095 19.000 -0.216 0.000 0.814 228 A HN 0.590 nan 8.150 nan 0.000 0.446 229 A N -0.910 121.761 122.820 -0.249 0.000 1.898 229 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 229 A C 2.119 179.700 177.584 -0.006 0.000 1.181 229 A CA 1.612 53.594 52.037 -0.090 0.000 0.620 229 A CB -0.510 18.483 19.000 -0.011 0.000 0.819 229 A HN 0.658 nan 8.150 nan 0.000 0.442 230 Q N -0.508 119.219 119.800 -0.121 0.000 2.119 230 Q HA -0.026 4.314 4.340 -0.000 0.000 0.201 230 Q C 2.031 177.859 176.000 -0.287 0.000 0.972 230 Q CA 1.250 56.957 55.803 -0.160 0.000 0.847 230 Q CB -0.265 28.325 28.738 -0.247 0.000 0.903 230 Q HN 0.677 nan 8.270 nan 0.000 0.433 231 L N -0.074 120.902 121.223 -0.412 0.000 2.109 231 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 231 L C 2.481 179.250 176.870 -0.168 0.000 1.086 231 L CA 0.815 55.464 54.840 -0.318 0.000 0.760 231 L CB -0.544 41.312 42.059 -0.339 0.000 0.910 231 L HN 0.193 nan 8.230 nan 0.000 0.437 232 A N 0.203 122.929 122.820 -0.158 0.000 1.933 232 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 232 A C 2.545 180.139 177.584 0.017 0.000 1.175 232 A CA 1.625 53.585 52.037 -0.128 0.000 0.628 232 A CB -0.625 18.192 19.000 -0.305 0.000 0.814 232 A HN 0.384 nan 8.150 nan 0.000 0.444 233 A N -0.665 122.188 122.820 0.055 0.000 1.933 233 A HA -0.221 4.098 4.320 -0.000 0.000 0.218 233 A C 2.123 179.651 177.584 -0.093 0.000 1.175 233 A CA 1.650 53.608 52.037 -0.133 0.000 0.628 233 A CB -0.557 17.963 19.000 -0.801 0.000 0.814 233 A HN 0.659 nan 8.150 nan 0.000 0.444 234 Q N -0.929 118.838 119.800 -0.055 0.000 2.050 234 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 234 Q C 2.351 178.353 176.000 0.003 0.000 0.980 234 Q CA 1.481 57.284 55.803 0.000 0.000 0.840 234 Q CB -0.209 28.546 28.738 0.028 0.000 0.898 234 Q HN 0.644 nan 8.270 nan 0.000 0.424 235 Q N -0.281 119.513 119.800 -0.010 0.000 2.084 235 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 235 Q C 2.127 178.131 176.000 0.007 0.000 0.978 235 Q CA 1.576 57.375 55.803 -0.006 0.000 0.844 235 Q CB -0.284 28.438 28.738 -0.027 0.000 0.898 235 Q HN 0.399 nan 8.270 nan 0.000 0.426 236 T N 0.819 115.387 114.554 0.023 0.000 2.746 236 T HA -0.037 4.313 4.350 -0.000 0.000 0.267 236 T C 1.309 176.026 174.700 0.028 0.000 1.039 236 T CA 1.249 63.377 62.100 0.046 0.000 1.142 236 T CB -0.298 68.645 68.868 0.125 0.000 0.866 236 T HN 0.561 nan 8.240 nan 0.000 0.444 237 A N 2.000 124.829 122.820 0.015 0.000 5.295 237 A HA -0.339 3.981 4.320 -0.000 0.000 0.313 237 A C 1.221 178.814 177.584 0.015 0.000 1.912 237 A CA 2.143 54.189 52.037 0.015 0.000 0.714 237 A CB -1.738 17.274 19.000 0.019 0.000 1.319 237 A HN 0.699 nan 8.150 nan 0.000 0.375 238 D N -0.135 120.276 120.400 0.018 0.000 2.328 238 D HA 0.249 4.889 4.640 -0.000 0.000 0.221 238 D C 1.168 177.478 176.300 0.017 0.000 1.072 238 D CA 0.847 54.856 54.000 0.016 0.000 0.850 238 D CB 0.047 40.857 40.800 0.015 0.000 0.922 238 D HN 0.678 nan 8.370 nan 0.000 0.516 239 K N 0.411 120.824 120.400 0.022 0.000 2.057 239 K HA 0.172 4.492 4.320 -0.000 0.000 0.207 239 K C 1.102 177.718 176.600 0.027 0.000 1.049 239 K CA 1.138 57.439 56.287 0.024 0.000 0.931 239 K CB -0.193 32.323 32.500 0.027 0.000 0.714 239 K HN 0.331 nan 8.250 nan 0.000 0.440 240 G N -0.738 108.083 108.800 0.035 0.000 2.355 240 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.619 240 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.619 240 G C -2.570 172.371 174.900 0.068 0.000 1.337 240 G CA -0.537 44.584 45.100 0.034 0.000 0.993 240 G HN -0.154 nan 8.290 nan 0.000 0.599 241 P HA -0.018 nan 4.420 nan 0.000 0.220 241 P C 1.853 179.220 177.300 0.111 0.000 1.148 241 P CA 1.932 65.093 63.100 0.102 0.000 0.803 241 P CB -0.133 31.594 31.700 0.045 0.000 0.782 242 G N 0.422 109.257 108.800 0.059 0.000 2.414 242 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.215 242 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.215 242 G C 1.793 176.716 174.900 0.038 0.000 1.188 242 G CA 0.837 45.957 45.100 0.033 0.000 0.783 242 G HN 0.219 nan 8.290 nan 0.000 0.537 243 S N 0.273 116.003 115.700 0.050 0.000 2.382 243 S HA -0.089 4.381 4.470 -0.000 0.000 0.228 243 S C 1.881 176.506 174.600 0.043 0.000 1.027 243 S CA 1.052 59.274 58.200 0.038 0.000 0.991 243 S CB -0.346 62.878 63.200 0.040 0.000 0.823 243 S HN 0.390 nan 8.310 nan 0.000 0.469 244 F N 2.512 122.442 119.950 -0.033 0.000 2.102 244 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 244 F C 2.569 178.358 175.800 -0.018 0.000 1.105 244 F CA 1.862 59.836 58.000 -0.043 0.000 1.239 244 F CB -0.650 38.319 39.000 -0.051 0.000 0.991 244 F HN 0.173 nan 8.300 nan 0.000 0.474 245 Q N 0.261 120.015 119.800 -0.077 0.000 2.112 245 Q HA -0.220 4.120 4.340 -0.000 0.000 0.206 245 Q C 2.136 178.083 176.000 -0.089 0.000 0.987 245 Q CA 2.102 57.838 55.803 -0.110 0.000 0.858 245 Q CB -0.208 28.489 28.738 -0.068 0.000 0.905 245 Q HN 0.429 nan 8.270 nan 0.000 0.420 246 I N 0.842 121.368 120.570 -0.073 0.000 2.353 246 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 246 I C 2.172 178.221 176.117 -0.113 0.000 1.119 246 I CA 1.163 62.432 61.300 -0.052 0.000 1.417 246 I CB -1.115 36.868 38.000 -0.029 0.000 1.078 246 I HN 0.239 nan 8.210 nan 0.000 0.421 247 E N 1.007 121.097 120.200 -0.184 0.000 2.150 247 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 247 E C 2.019 178.435 176.600 -0.308 0.000 0.985 247 E CA 0.626 56.898 56.400 -0.214 0.000 0.814 247 E CB -0.314 29.273 29.700 -0.189 0.000 0.752 247 E HN 0.293 nan 8.360 nan 0.000 0.466 248 L N 0.057 120.987 121.223 -0.488 0.000 2.046 248 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 248 L C 1.954 178.673 176.870 -0.253 0.000 1.077 248 L CA 1.608 56.164 54.840 -0.474 0.000 0.747 248 L CB -0.433 41.288 42.059 -0.564 0.000 0.896 248 L HN 0.204 nan 8.230 nan 0.000 0.432 249 L N -0.459 120.669 121.223 -0.157 0.000 2.046 249 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 249 L C 2.384 179.192 176.870 -0.103 0.000 1.077 249 L CA 1.217 55.993 54.840 -0.107 0.000 0.747 249 L CB -0.860 41.174 42.059 -0.042 0.000 0.896 249 L HN 0.376 nan 8.230 nan 0.000 0.432 250 N N 0.119 118.756 118.700 -0.106 0.000 2.069 250 N HA -0.163 4.577 4.740 -0.000 0.000 0.191 250 N C 1.762 177.213 175.510 -0.097 0.000 1.031 250 N CA 1.162 54.159 53.050 -0.088 0.000 0.852 250 N CB -0.194 38.242 38.487 -0.084 0.000 1.018 250 N HN 0.202 nan 8.380 nan 0.000 0.423 251 K N 0.983 121.303 120.400 -0.133 0.000 2.211 251 K HA 0.041 4.361 4.320 -0.000 0.000 0.203 251 K C 2.102 178.633 176.600 -0.115 0.000 1.050 251 K CA 0.280 56.485 56.287 -0.135 0.000 0.945 251 K CB -0.456 31.935 32.500 -0.182 0.000 0.732 251 K HN 0.272 nan 8.250 nan 0.000 0.451 252 L N 0.676 121.830 121.223 -0.114 0.000 2.201 252 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 252 L C 2.536 179.382 176.870 -0.040 0.000 1.105 252 L CA 0.889 55.689 54.840 -0.067 0.000 0.775 252 L CB -0.267 41.756 42.059 -0.060 0.000 0.913 252 L HN 0.130 nan 8.230 nan 0.000 0.440 253 S N -1.013 114.655 115.700 -0.052 0.000 2.404 253 S HA -0.108 4.362 4.470 -0.000 0.000 0.223 253 S C 1.991 176.570 174.600 -0.036 0.000 1.040 253 S CA 1.347 59.523 58.200 -0.040 0.000 0.957 253 S CB -0.041 63.133 63.200 -0.043 0.000 0.826 253 S HN 0.567 nan 8.310 nan 0.000 0.491 254 T N -0.754 113.773 114.554 -0.045 0.000 3.065 254 T HA 0.281 4.631 4.350 -0.000 0.000 0.252 254 T C 0.687 175.366 174.700 -0.036 0.000 1.099 254 T CA 0.128 62.205 62.100 -0.038 0.000 1.063 254 T CB -0.396 68.447 68.868 -0.041 0.000 0.948 254 T HN 0.161 nan 8.240 nan 0.000 0.506 255 V N 4.102 123.988 119.914 -0.046 0.000 2.788 255 V HA 0.405 4.525 4.120 -0.000 0.000 0.307 255 V C 0.630 176.720 176.094 -0.007 0.000 1.069 255 V CA 0.564 62.839 62.300 -0.042 0.000 1.173 255 V CB 0.676 32.464 31.823 -0.059 0.000 0.925 255 V HN 0.821 nan 8.190 nan 0.000 0.492 256 T N 1.979 116.538 114.554 0.008 0.000 2.938 256 T HA 0.440 4.790 4.350 -0.000 0.000 0.285 256 T C 0.867 175.593 174.700 0.045 0.000 1.028 256 T CA -0.243 61.872 62.100 0.024 0.000 1.005 256 T CB 1.425 70.309 68.868 0.027 0.000 1.157 256 T HN 0.682 nan 8.240 nan 0.000 0.550 257 E N 0.079 120.305 120.200 0.043 0.000 2.085 257 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 257 E C 2.109 178.749 176.600 0.066 0.000 0.994 257 E CA 1.480 57.913 56.400 0.054 0.000 0.801 257 E CB -0.064 29.660 29.700 0.039 0.000 0.743 257 E HN 0.633 nan 8.360 nan 0.000 0.453 258 Q N 0.716 120.554 119.800 0.063 0.000 2.084 258 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 258 Q C 1.787 177.861 176.000 0.122 0.000 0.978 258 Q CA 1.421 57.270 55.803 0.076 0.000 0.844 258 Q CB -0.120 28.656 28.738 0.065 0.000 0.898 258 Q HN 0.220 nan 8.270 nan 0.000 0.426 259 D N -0.217 120.263 120.400 0.132 0.000 2.104 259 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 259 D C 1.950 178.399 176.300 0.249 0.000 0.994 259 D CA 1.243 55.368 54.000 0.208 0.000 0.830 259 D CB -0.214 40.630 40.800 0.074 0.000 0.959 259 D HN 0.082 nan 8.370 nan 0.000 0.452 260 V N 0.942 120.945 119.914 0.147 0.000 2.343 260 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 260 V C 2.520 178.706 176.094 0.152 0.000 1.051 260 V CA 1.658 64.044 62.300 0.143 0.000 1.036 260 V CB -0.549 31.336 31.823 0.103 0.000 0.654 260 V HN 0.203 nan 8.190 nan 0.000 0.451 261 Q N 0.048 119.920 119.800 0.120 0.000 2.084 261 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 261 Q C 2.285 178.340 176.000 0.092 0.000 0.978 261 Q CA 1.976 57.832 55.803 0.089 0.000 0.844 261 Q CB -0.174 28.602 28.738 0.063 0.000 0.898 261 Q HN 0.886 nan 8.270 nan 0.000 0.426 262 E N -1.243 119.031 120.200 0.122 0.000 2.299 262 E HA -0.139 4.210 4.350 -0.000 0.000 0.193 262 E C 1.075 177.681 176.600 0.011 0.000 0.998 262 E CA 0.420 56.850 56.400 0.049 0.000 0.851 262 E CB -0.039 29.672 29.700 0.018 0.000 0.795 262 E HN 0.403 nan 8.360 nan 0.000 0.492 263 W N 1.798 123.114 121.300 0.027 0.000 2.699 263 W HA 0.418 5.078 4.660 -0.000 0.000 0.265 263 W C 0.897 177.441 176.519 0.042 0.000 1.210 263 W CA 0.210 57.575 57.345 0.034 0.000 1.414 263 W CB 0.247 29.729 29.460 0.037 0.000 1.043 263 W HN -0.039 nan 8.180 nan 0.000 0.599 264 A N 1.062 124.044 122.820 0.269 0.000 2.548 264 A HA 0.322 4.642 4.320 -0.000 0.000 0.247 264 A C -0.013 177.659 177.584 0.147 0.000 1.067 264 A CA 0.707 52.853 52.037 0.182 0.000 0.757 264 A CB -0.187 18.888 19.000 0.124 0.000 0.996 264 A HN 0.038 nan 8.150 nan 0.000 0.504 265 T N 4.305 118.960 114.554 0.168 0.000 2.963 265 T HA 0.490 4.840 4.350 -0.000 0.000 0.343 265 T C -0.299 174.545 174.700 0.240 0.000 1.146 265 T CA 0.164 62.365 62.100 0.168 0.000 1.016 265 T CB -0.316 68.651 68.868 0.164 0.000 1.046 265 T HN 0.459 nan 8.240 nan 0.000 0.496 266 I N 2.560 123.244 120.570 0.189 0.000 2.378 266 I HA 0.427 4.597 4.170 -0.000 0.000 0.291 266 I C 0.182 176.448 176.117 0.248 0.000 0.992 266 I CA -0.630 60.803 61.300 0.223 0.000 1.154 266 I CB 1.784 39.875 38.000 0.151 0.000 1.315 266 I HN 0.443 nan 8.210 nan 0.000 0.448 267 E N 6.624 127.009 120.200 0.307 0.000 2.216 267 E HA 0.326 4.676 4.350 -0.000 0.000 0.260 267 E C -0.725 175.930 176.600 0.091 0.000 0.880 267 E CA -0.955 55.563 56.400 0.195 0.000 0.765 267 E CB 1.536 31.348 29.700 0.186 0.000 1.174 267 E HN 0.458 nan 8.360 nan 0.000 0.417 268 R N 3.502 123.914 120.500 -0.148 0.000 2.401 268 R HA 0.197 4.537 4.340 -0.000 0.000 0.299 268 R C -0.473 175.682 176.300 -0.242 0.000 1.064 268 R CA -0.223 55.534 56.100 -0.572 0.000 1.000 268 R CB 0.607 30.572 30.300 -0.559 0.000 0.973 268 R HN 0.289 nan 8.270 nan 0.000 0.438 269 V N 0.000 119.794 119.914 -0.200 0.000 2.409 269 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 269 V CA 0.000 62.257 62.300 -0.073 0.000 1.235 269 V CB 0.000 31.814 31.823 -0.016 0.000 1.184 269 V HN 0.000 nan 8.190 nan 0.000 0.556