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 1esq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDAQSAAKCL TAVRRHSPLV HSITNNVVTN FTANGLLALG ASPVMAYAKE DATA SEQUENCE EVADMAKIAG ALVLNIGTLS KESVEAMIIA GKSANEHGVP VILDPVGAGA DATA SEQUENCE TPFRTESARD IIREVRLAAI RGNAAEIAHT VGVTDXXXXX XXXXXXXXXI DATA SEQUENCE IRLAQQAAQK LNTVIAITGE VDVIADTSHV YTLHNGHKLL TKVTGAGSLL DATA SEQUENCE TSVVGAFCAV EENPLFAAIA AISSYGVAAQ LAAQQTADKG PGSFQIELLN DATA SEQUENCE KLSTVTEQDV QEWATIERVT VS 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 0.000 176.187 176.300 -0.188 0.000 1.140 1 M CA 0.000 55.033 55.300 -0.445 0.000 0.988 1 M CB 0.000 32.063 32.600 -0.895 0.000 1.302 2 D N 2.266 122.569 120.400 -0.163 0.000 2.758 2 D HA 0.661 5.302 4.640 0.001 0.000 0.279 2 D C 0.595 176.858 176.300 -0.062 0.000 1.111 2 D CA 0.016 53.977 54.000 -0.065 0.000 1.109 2 D CB 0.637 41.423 40.800 -0.023 0.000 1.428 2 D HN 0.440 nan 8.370 nan 0.000 0.586 3 A N -0.157 122.653 122.820 -0.016 0.000 1.917 3 A HA -0.313 4.007 4.320 0.001 0.000 0.219 3 A C 2.256 179.835 177.584 -0.009 0.000 1.182 3 A CA 3.074 55.111 52.037 0.001 0.000 0.633 3 A CB -1.245 17.765 19.000 0.018 0.000 0.819 3 A HN 0.712 nan 8.150 nan 0.000 0.448 4 Q N -1.064 118.723 119.800 -0.021 0.000 2.084 4 Q HA -0.118 4.222 4.340 0.001 0.000 0.202 4 Q C 2.069 178.055 176.000 -0.024 0.000 0.978 4 Q CA 1.945 57.736 55.803 -0.020 0.000 0.844 4 Q CB -0.523 28.202 28.738 -0.023 0.000 0.898 4 Q HN 0.447 nan 8.270 nan 0.000 0.426 5 S N 1.214 116.881 115.700 -0.055 0.000 2.368 5 S HA -0.063 4.408 4.470 0.001 0.000 0.224 5 S C 2.155 176.739 174.600 -0.027 0.000 1.029 5 S CA 0.910 59.069 58.200 -0.069 0.000 0.988 5 S CB -0.458 62.634 63.200 -0.180 0.000 0.838 5 S HN 0.599 nan 8.310 nan 0.000 0.462 6 A N 2.063 124.865 122.820 -0.030 0.000 1.849 6 A HA -0.037 4.283 4.320 0.001 0.000 0.217 6 A C 2.416 180.062 177.584 0.103 0.000 1.202 6 A CA 2.035 54.095 52.037 0.038 0.000 0.629 6 A CB -1.458 17.549 19.000 0.012 0.000 0.834 6 A HN 0.538 nan 8.150 nan 0.000 0.447 7 A N -0.698 122.163 122.820 0.068 0.000 1.927 7 A HA -0.264 4.057 4.320 0.001 0.000 0.220 7 A C 2.083 179.702 177.584 0.058 0.000 1.185 7 A CA 2.693 54.773 52.037 0.071 0.000 0.639 7 A CB -0.473 18.551 19.000 0.040 0.000 0.820 7 A HN 0.441 nan 8.150 nan 0.000 0.451 8 K N -0.479 119.944 120.400 0.038 0.000 2.148 8 K HA -0.071 4.249 4.320 0.001 0.000 0.204 8 K C 1.775 178.389 176.600 0.023 0.000 1.050 8 K CA 1.591 57.891 56.287 0.022 0.000 0.942 8 K CB -0.914 31.595 32.500 0.015 0.000 0.724 8 K HN 0.559 nan 8.250 nan 0.000 0.446 9 C N -0.054 119.284 119.300 0.063 0.000 2.435 9 C HA 0.023 4.483 4.460 0.001 0.000 0.279 9 C C 2.388 177.310 174.990 -0.114 0.000 1.321 9 C CA 0.255 59.301 59.018 0.047 0.000 1.752 9 C CB -0.864 27.006 27.740 0.216 0.000 1.959 9 C HN 0.515 nan 8.230 nan 0.000 0.500 10 L N 1.146 122.384 121.223 0.024 0.000 2.056 10 L HA -0.092 4.248 4.340 0.001 0.000 0.207 10 L C 2.401 179.202 176.870 -0.115 0.000 1.078 10 L CA 2.162 56.977 54.840 -0.042 0.000 0.749 10 L CB -1.226 40.937 42.059 0.173 0.000 0.901 10 L HN 0.215 nan 8.230 nan 0.000 0.433 11 T N -0.119 114.398 114.554 -0.062 0.000 2.867 11 T HA -0.077 4.274 4.350 0.001 0.000 0.268 11 T C 1.857 176.480 174.700 -0.128 0.000 1.057 11 T CA 1.161 63.215 62.100 -0.076 0.000 1.136 11 T CB -0.378 68.461 68.868 -0.048 0.000 0.874 11 T HN 0.535 nan 8.240 nan 0.000 0.466 12 A N 0.693 123.437 122.820 -0.127 0.000 1.968 12 A HA 0.048 4.368 4.320 0.001 0.000 0.217 12 A C 2.512 180.014 177.584 -0.137 0.000 1.169 12 A CA 0.791 52.756 52.037 -0.122 0.000 0.638 12 A CB -0.754 18.247 19.000 0.001 0.000 0.812 12 A HN 0.348 nan 8.150 nan 0.000 0.446 13 V N 0.015 119.785 119.914 -0.239 0.000 2.343 13 V HA -0.256 3.865 4.120 0.001 0.000 0.247 13 V C 2.649 178.649 176.094 -0.156 0.000 1.051 13 V CA 2.278 64.425 62.300 -0.256 0.000 1.036 13 V CB -0.724 30.790 31.823 -0.516 0.000 0.654 13 V HN 0.539 nan 8.190 nan 0.000 0.451 14 R N -0.430 119.976 120.500 -0.157 0.000 2.090 14 R HA -0.102 4.239 4.340 0.001 0.000 0.228 14 R C 2.490 178.705 176.300 -0.142 0.000 1.110 14 R CA 1.360 57.391 56.100 -0.115 0.000 0.973 14 R CB -0.329 29.918 30.300 -0.089 0.000 0.869 14 R HN 0.424 nan 8.270 nan 0.000 0.440 15 R N -0.058 120.302 120.500 -0.233 0.000 2.115 15 R HA -0.112 4.229 4.340 0.001 0.000 0.230 15 R C 1.299 177.361 176.300 -0.396 0.000 1.111 15 R CA 1.390 57.282 56.100 -0.347 0.000 0.976 15 R CB 0.060 30.061 30.300 -0.498 0.000 0.870 15 R HN 0.350 nan 8.270 nan 0.000 0.445 16 H N -1.096 117.940 119.070 -0.056 0.000 2.639 16 H HA 0.127 4.684 4.556 0.001 0.000 0.267 16 H C 0.427 175.729 175.328 -0.044 0.000 0.958 16 H CA 0.785 56.805 56.048 -0.047 0.000 1.221 16 H CB 0.556 30.288 29.762 -0.049 0.000 1.446 16 H HN 0.164 nan 8.280 nan 0.000 0.512 17 S N 1.777 117.492 115.700 0.026 0.000 3.572 17 S HA -0.091 4.380 4.470 0.001 0.000 0.394 17 S C -2.465 172.148 174.600 0.020 0.000 0.923 17 S CA -0.300 57.903 58.200 0.005 0.000 1.291 17 S CB -0.888 62.310 63.200 -0.004 0.000 0.914 17 S HN 0.319 nan 8.310 nan 0.000 0.545 18 P HA 0.105 nan 4.420 nan 0.000 0.262 18 P C 0.026 177.336 177.300 0.016 0.000 1.182 18 P CA -0.361 62.750 63.100 0.019 0.000 0.761 18 P CB 0.508 32.214 31.700 0.010 0.000 0.795 19 L N 5.973 127.206 121.223 0.016 0.000 2.385 19 L HA 0.135 4.476 4.340 0.001 0.000 0.281 19 L C -0.529 176.362 176.870 0.036 0.000 1.106 19 L CA -0.046 54.803 54.840 0.015 0.000 0.856 19 L CB 0.214 42.275 42.059 0.002 0.000 1.186 19 L HN 0.089 nan 8.230 nan 0.000 0.453 20 V N 5.869 125.811 119.914 0.045 0.000 2.350 20 V HA 0.213 4.334 4.120 0.001 0.000 0.276 20 V C 0.030 176.195 176.094 0.119 0.000 1.028 20 V CA -0.578 61.765 62.300 0.073 0.000 0.860 20 V CB 0.814 32.672 31.823 0.060 0.000 0.990 20 V HN 0.766 nan 8.190 nan 0.000 0.453 21 H N 3.740 122.816 119.070 0.009 0.000 2.705 21 H HA 0.450 5.006 4.556 0.001 0.000 0.291 21 H C -0.343 175.005 175.328 0.033 0.000 1.085 21 H CA -0.339 55.715 56.048 0.010 0.000 1.357 21 H CB 0.743 30.505 29.762 -0.001 0.000 1.419 21 H HN 0.648 nan 8.280 nan 0.000 0.462 22 S N 5.937 121.817 115.700 0.300 0.000 2.473 22 S HA 0.374 4.844 4.470 0.001 0.000 0.307 22 S C -0.224 174.537 174.600 0.269 0.000 1.094 22 S CA -0.750 57.549 58.200 0.166 0.000 1.070 22 S CB 0.955 64.239 63.200 0.140 0.000 1.019 22 S HN 0.585 nan 8.310 nan 0.000 0.480 23 I N 2.952 123.605 120.570 0.139 0.000 2.428 23 I HA 0.345 4.516 4.170 0.001 0.000 0.279 23 I C 0.248 176.385 176.117 0.034 0.000 1.040 23 I CA -0.090 61.333 61.300 0.206 0.000 1.171 23 I CB 1.364 39.418 38.000 0.090 0.000 1.312 23 I HN 0.486 nan 8.210 nan 0.000 0.470 24 T N 3.537 118.092 114.554 0.002 0.000 2.742 24 T HA 0.408 4.759 4.350 0.001 0.000 0.282 24 T C -0.647 173.970 174.700 -0.139 0.000 1.025 24 T CA -0.695 61.377 62.100 -0.047 0.000 1.020 24 T CB 1.458 70.347 68.868 0.035 0.000 1.317 24 T HN 0.671 nan 8.240 nan 0.000 0.538 25 N N 1.337 119.993 118.700 -0.073 0.000 2.503 25 N HA 0.176 4.917 4.740 0.001 0.000 0.267 25 N C 0.599 176.083 175.510 -0.042 0.000 1.214 25 N CA -0.445 52.560 53.050 -0.074 0.000 0.959 25 N CB 0.297 38.763 38.487 -0.036 0.000 1.142 25 N HN 0.609 nan 8.380 nan 0.000 0.455 26 N N 1.030 119.703 118.700 -0.044 0.000 2.501 26 N HA -0.059 4.681 4.740 0.001 0.000 0.195 26 N C -0.068 175.457 175.510 0.024 0.000 1.213 26 N CA 0.120 53.170 53.050 0.001 0.000 0.864 26 N CB -0.167 38.319 38.487 -0.002 0.000 0.999 26 N HN 0.415 nan 8.380 nan 0.000 0.454 27 V N -0.146 119.780 119.914 0.021 0.000 3.471 27 V HA 0.030 4.151 4.120 0.001 0.000 0.258 27 V C 1.624 177.746 176.094 0.047 0.000 1.192 27 V CA 0.883 63.198 62.300 0.024 0.000 1.116 27 V CB 0.298 32.127 31.823 0.009 0.000 0.792 27 V HN 0.430 nan 8.190 nan 0.000 0.459 28 V N -3.515 116.444 119.914 0.075 0.000 3.337 28 V HA 0.135 4.255 4.120 0.001 0.000 0.307 28 V C 1.917 178.110 176.094 0.165 0.000 1.505 28 V CA 0.757 63.139 62.300 0.138 0.000 1.072 28 V CB -0.461 31.449 31.823 0.144 0.000 0.929 28 V HN 0.442 nan 8.190 nan 0.000 0.455 29 T N -1.566 113.066 114.554 0.130 0.000 2.652 29 T HA -0.294 4.056 4.350 0.001 0.000 0.267 29 T C 1.853 176.633 174.700 0.133 0.000 1.039 29 T CA 2.323 64.507 62.100 0.139 0.000 1.153 29 T CB -0.819 68.140 68.868 0.152 0.000 0.863 29 T HN 0.531 nan 8.240 nan 0.000 0.428 30 N N 0.216 118.997 118.700 0.136 0.000 2.106 30 N HA -0.105 4.636 4.740 0.001 0.000 0.188 30 N C 1.797 177.401 175.510 0.156 0.000 1.029 30 N CA 1.268 54.393 53.050 0.125 0.000 0.848 30 N CB -0.364 38.193 38.487 0.116 0.000 1.007 30 N HN 0.380 nan 8.380 nan 0.000 0.423 31 F N 2.121 122.095 119.950 0.040 0.000 2.095 31 F HA -0.161 4.367 4.527 0.001 0.000 0.298 31 F C 2.465 178.295 175.800 0.050 0.000 1.104 31 F CA 1.587 59.611 58.000 0.041 0.000 1.232 31 F CB -0.908 38.119 39.000 0.044 0.000 0.987 31 F HN -0.008 nan 8.300 nan 0.000 0.475 32 T N 0.435 115.038 114.554 0.081 0.000 2.684 32 T HA -0.189 4.162 4.350 0.001 0.000 0.267 32 T C 2.202 176.877 174.700 -0.042 0.000 1.036 32 T CA 1.563 63.657 62.100 -0.009 0.000 1.148 32 T CB -0.869 68.045 68.868 0.076 0.000 0.863 32 T HN 0.356 nan 8.240 nan 0.000 0.436 33 A N 1.634 124.455 122.820 0.002 0.000 1.930 33 A HA -0.104 4.216 4.320 0.001 0.000 0.217 33 A C 2.153 179.714 177.584 -0.038 0.000 1.175 33 A CA 1.715 53.750 52.037 -0.003 0.000 0.627 33 A CB -0.816 18.197 19.000 0.021 0.000 0.815 33 A HN 0.597 nan 8.150 nan 0.000 0.443 34 N N -0.576 118.086 118.700 -0.063 0.000 2.188 34 N HA -0.083 4.657 4.740 0.001 0.000 0.184 34 N C 1.832 177.254 175.510 -0.147 0.000 1.018 34 N CA 0.773 53.771 53.050 -0.086 0.000 0.858 34 N CB -0.224 38.221 38.487 -0.070 0.000 0.989 34 N HN 0.492 nan 8.380 nan 0.000 0.426 35 G N 1.064 109.713 108.800 -0.253 0.000 2.402 35 G HA2 -0.169 3.792 3.960 0.001 0.000 0.216 35 G HA3 -0.169 3.792 3.960 0.001 0.000 0.216 35 G C 1.466 176.312 174.900 -0.090 0.000 1.162 35 G CA 0.357 45.311 45.100 -0.243 0.000 0.777 35 G HN 0.132 nan 8.290 nan 0.000 0.539 36 L N -0.106 121.081 121.223 -0.061 0.000 2.056 36 L HA 0.045 4.386 4.340 0.001 0.000 0.207 36 L C 2.892 179.754 176.870 -0.013 0.000 1.078 36 L CA 0.436 55.269 54.840 -0.011 0.000 0.749 36 L CB -0.351 41.708 42.059 0.001 0.000 0.901 36 L HN 0.173 nan 8.230 nan 0.000 0.433 37 L N -0.458 120.749 121.223 -0.027 0.000 2.083 37 L HA -0.211 4.130 4.340 0.001 0.000 0.209 37 L C 2.862 179.717 176.870 -0.024 0.000 1.083 37 L CA 1.166 55.993 54.840 -0.022 0.000 0.752 37 L CB -0.661 41.383 42.059 -0.024 0.000 0.899 37 L HN 0.262 nan 8.230 nan 0.000 0.433 38 A N -0.034 122.766 122.820 -0.035 0.000 1.873 38 A HA -0.226 4.094 4.320 0.001 0.000 0.215 38 A C 2.180 179.758 177.584 -0.011 0.000 1.186 38 A CA 1.541 53.560 52.037 -0.031 0.000 0.616 38 A CB -0.718 18.250 19.000 -0.054 0.000 0.823 38 A HN 0.316 nan 8.150 nan 0.000 0.442 39 L N -0.891 120.336 121.223 0.007 0.000 2.042 39 L HA 0.035 4.376 4.340 0.001 0.000 0.210 39 L C 1.584 178.461 176.870 0.012 0.000 1.076 39 L CA 2.549 57.413 54.840 0.039 0.000 0.749 39 L CB -0.420 41.692 42.059 0.088 0.000 0.893 39 L HN 0.853 nan 8.230 nan 0.000 0.432 40 G N -2.719 106.078 108.800 -0.003 0.000 2.155 40 G HA2 0.118 4.079 3.960 0.001 0.000 0.130 40 G HA3 0.118 4.079 3.960 0.001 0.000 0.130 40 G C 0.165 175.052 174.900 -0.022 0.000 1.027 40 G CA 0.023 45.111 45.100 -0.020 0.000 0.705 40 G HN 0.776 nan 8.290 nan 0.000 0.496 41 A N -0.212 122.603 122.820 -0.009 0.000 2.282 41 A HA 0.922 5.242 4.320 0.001 0.000 0.324 41 A C 0.355 177.938 177.584 -0.002 0.000 1.119 41 A CA 0.003 52.037 52.037 -0.004 0.000 0.880 41 A CB 1.251 20.257 19.000 0.011 0.000 1.294 41 A HN 0.956 nan 8.150 nan 0.000 0.493 42 S N 2.407 118.109 115.700 0.003 0.000 2.520 42 S HA 0.554 5.024 4.470 0.001 0.000 0.324 42 S C -2.749 171.854 174.600 0.005 0.000 1.069 42 S CA -0.969 57.231 58.200 -0.000 0.000 1.121 42 S CB 1.149 64.347 63.200 -0.004 0.000 0.971 42 S HN 0.593 nan 8.310 nan 0.000 0.463 43 P HA 0.503 nan 4.420 nan 0.000 0.286 43 P C -1.029 176.272 177.300 0.001 0.000 1.261 43 P CA -0.607 62.502 63.100 0.015 0.000 0.821 43 P CB 1.692 33.402 31.700 0.016 0.000 1.013 44 V N 3.959 123.878 119.914 0.008 0.000 2.817 44 V HA 0.516 4.636 4.120 0.001 0.000 0.303 44 V C -1.376 174.711 176.094 -0.012 0.000 1.151 44 V CA -0.706 61.569 62.300 -0.043 0.000 0.929 44 V CB 2.103 33.863 31.823 -0.106 0.000 1.030 44 V HN 0.382 nan 8.190 nan 0.000 0.427 45 M N 5.681 125.238 119.600 -0.071 0.000 2.253 45 M HA 0.899 5.380 4.480 0.001 0.000 0.314 45 M C -0.402 175.665 176.300 -0.390 0.000 1.019 45 M CA -0.085 55.163 55.300 -0.087 0.000 0.932 45 M CB 1.838 34.421 32.600 -0.028 0.000 1.606 45 M HN 0.916 nan 8.290 nan 0.000 0.430 46 A N 2.980 125.585 122.820 -0.358 0.000 2.459 46 A HA 0.711 5.032 4.320 0.001 0.000 0.296 46 A C -1.268 176.268 177.584 -0.081 0.000 1.039 46 A CA -0.577 51.224 52.037 -0.394 0.000 0.698 46 A CB 0.623 19.455 19.000 -0.280 0.000 1.261 46 A HN 0.936 nan 8.150 nan 0.000 0.405 47 Y N 1.294 121.646 120.300 0.087 0.000 2.452 47 Y HA 0.473 5.024 4.550 0.001 0.000 0.262 47 Y C 1.475 177.408 175.900 0.054 0.000 1.089 47 Y CA -0.039 58.106 58.100 0.076 0.000 1.262 47 Y CB 0.329 38.821 38.460 0.054 0.000 1.236 47 Y HN 0.750 nan 8.280 nan 0.000 0.512 48 A N 2.719 125.627 122.820 0.146 0.000 2.520 48 A HA 0.054 4.374 4.320 0.001 0.000 0.245 48 A C 1.430 179.060 177.584 0.076 0.000 1.072 48 A CA -0.207 51.886 52.037 0.095 0.000 0.761 48 A CB 0.265 19.293 19.000 0.047 0.000 1.004 48 A HN 0.603 nan 8.150 nan 0.000 0.499 49 K N 1.647 122.088 120.400 0.068 0.000 2.360 49 K HA -0.166 4.155 4.320 0.001 0.000 0.201 49 K C 0.392 177.015 176.600 0.038 0.000 1.046 49 K CA 2.012 58.331 56.287 0.053 0.000 0.940 49 K CB -0.070 32.458 32.500 0.045 0.000 0.748 49 K HN 0.683 nan 8.250 nan 0.000 0.465 50 E N 1.081 121.299 120.200 0.030 0.000 2.502 50 E HA -0.093 4.257 4.350 0.001 0.000 0.194 50 E C 0.880 177.485 176.600 0.008 0.000 1.062 50 E CA 0.869 57.279 56.400 0.017 0.000 0.867 50 E CB 0.315 30.022 29.700 0.012 0.000 0.888 50 E HN 0.756 nan 8.360 nan 0.000 0.510 51 E N -1.437 118.771 120.200 0.012 0.000 2.629 51 E HA -0.063 4.288 4.350 0.001 0.000 0.203 51 E C 1.394 178.001 176.600 0.010 0.000 0.939 51 E CA 0.514 56.910 56.400 -0.006 0.000 1.439 51 E CB -0.207 29.472 29.700 -0.035 0.000 1.490 51 E HN 0.121 nan 8.360 nan 0.000 0.804 52 V N -0.446 119.506 119.914 0.063 0.000 2.490 52 V HA -0.021 4.099 4.120 0.001 0.000 0.250 52 V C 2.406 178.582 176.094 0.137 0.000 1.061 52 V CA 1.751 64.146 62.300 0.159 0.000 1.064 52 V CB -0.690 31.234 31.823 0.169 0.000 0.670 52 V HN 0.343 nan 8.190 nan 0.000 0.461 53 A N 0.283 123.137 122.820 0.057 0.000 1.929 53 A HA -0.129 4.191 4.320 0.001 0.000 0.216 53 A C 1.923 179.493 177.584 -0.024 0.000 1.176 53 A CA 1.663 53.713 52.037 0.021 0.000 0.628 53 A CB -0.680 18.329 19.000 0.014 0.000 0.816 53 A HN 0.537 nan 8.150 nan 0.000 0.444 54 D N -1.095 119.289 120.400 -0.026 0.000 2.149 54 D HA -0.088 4.553 4.640 0.001 0.000 0.201 54 D C 1.785 178.039 176.300 -0.076 0.000 0.972 54 D CA 1.364 55.328 54.000 -0.059 0.000 0.835 54 D CB -0.195 40.577 40.800 -0.046 0.000 0.966 54 D HN 0.383 nan 8.370 nan 0.000 0.476 55 M N 0.417 119.974 119.600 -0.072 0.000 2.236 55 M HA 0.115 4.595 4.480 0.001 0.000 0.266 55 M C 1.798 178.082 176.300 -0.028 0.000 1.070 55 M CA 0.851 56.058 55.300 -0.156 0.000 1.137 55 M CB -0.140 32.215 32.600 -0.408 0.000 1.378 55 M HN -0.043 nan 8.290 nan 0.000 0.426 56 A N 0.849 123.764 122.820 0.158 0.000 1.930 56 A HA -0.199 4.122 4.320 0.001 0.000 0.217 56 A C 2.067 179.661 177.584 0.016 0.000 1.175 56 A CA 1.959 54.126 52.037 0.216 0.000 0.627 56 A CB -0.839 18.238 19.000 0.127 0.000 0.815 56 A HN 0.702 nan 8.150 nan 0.000 0.443 57 K N 0.453 120.776 120.400 -0.127 0.000 2.211 57 K HA -0.005 4.315 4.320 0.001 0.000 0.203 57 K C 1.436 177.954 176.600 -0.136 0.000 1.050 57 K CA 1.527 57.641 56.287 -0.289 0.000 0.945 57 K CB -0.596 31.436 32.500 -0.780 0.000 0.732 57 K HN 0.664 nan 8.250 nan 0.000 0.451 58 I N -2.056 118.462 120.570 -0.086 0.000 3.861 58 I HA 0.324 4.495 4.170 0.001 0.000 0.329 58 I C 0.432 176.536 176.117 -0.023 0.000 1.321 58 I CA -0.867 60.405 61.300 -0.047 0.000 1.126 58 I CB 0.362 38.330 38.000 -0.053 0.000 1.018 58 I HN 0.035 nan 8.210 nan 0.000 0.407 59 A N 0.900 123.718 122.820 -0.002 0.000 2.269 59 A HA 0.719 5.040 4.320 0.001 0.000 0.319 59 A C 1.200 178.800 177.584 0.026 0.000 1.110 59 A CA -0.021 52.031 52.037 0.024 0.000 0.847 59 A CB 0.935 19.984 19.000 0.082 0.000 1.161 59 A HN 0.324 nan 8.150 nan 0.000 0.497 60 G N -0.922 107.894 108.800 0.027 0.000 2.603 60 G HA2 0.473 4.434 3.960 0.001 0.000 0.214 60 G HA3 0.473 4.434 3.960 0.001 0.000 0.214 60 G C 0.391 175.309 174.900 0.029 0.000 1.140 60 G CA 1.087 46.198 45.100 0.019 0.000 0.800 60 G HN 1.697 nan 8.290 nan 0.000 0.533 61 A N -0.738 122.108 122.820 0.044 0.000 2.577 61 A HA 0.619 4.939 4.320 0.001 0.000 0.297 61 A C -2.009 175.603 177.584 0.047 0.000 1.060 61 A CA -0.563 51.499 52.037 0.042 0.000 0.697 61 A CB 1.523 20.550 19.000 0.044 0.000 1.281 61 A HN 0.551 nan 8.150 nan 0.000 0.402 62 L N 2.204 123.434 121.223 0.012 0.000 2.341 62 L HA 0.837 5.177 4.340 0.001 0.000 0.278 62 L C -1.276 175.563 176.870 -0.053 0.000 1.005 62 L CA -0.400 54.411 54.840 -0.048 0.000 0.818 62 L CB 1.863 43.866 42.059 -0.093 0.000 1.259 62 L HN 0.523 nan 8.230 nan 0.000 0.418 63 V N 6.172 126.046 119.914 -0.067 0.000 2.540 63 V HA 0.519 4.639 4.120 0.001 0.000 0.302 63 V C -0.375 175.682 176.094 -0.061 0.000 1.035 63 V CA -0.555 61.719 62.300 -0.042 0.000 0.873 63 V CB 1.815 33.633 31.823 -0.008 0.000 0.992 63 V HN 0.629 nan 8.190 nan 0.000 0.428 64 L N 4.643 125.834 121.223 -0.054 0.000 2.341 64 L HA 0.666 5.006 4.340 0.001 0.000 0.278 64 L C -0.355 176.489 176.870 -0.044 0.000 1.005 64 L CA -0.411 54.395 54.840 -0.056 0.000 0.818 64 L CB 1.795 43.816 42.059 -0.063 0.000 1.259 64 L HN 0.593 nan 8.230 nan 0.000 0.418 65 N N 3.603 122.277 118.700 -0.044 0.000 2.430 65 N HA 0.316 5.057 4.740 0.001 0.000 0.290 65 N C -0.034 175.439 175.510 -0.062 0.000 1.063 65 N CA -0.504 52.521 53.050 -0.042 0.000 0.883 65 N CB 2.273 40.747 38.487 -0.022 0.000 1.465 65 N HN 0.745 nan 8.380 nan 0.000 0.493 66 I N 0.914 121.444 120.570 -0.067 0.000 3.812 66 I HA 0.359 4.530 4.170 0.001 0.000 0.320 66 I C 1.655 177.731 176.117 -0.068 0.000 1.276 66 I CA -0.311 60.937 61.300 -0.087 0.000 1.164 66 I CB -0.051 37.877 38.000 -0.120 0.000 1.009 66 I HN 0.456 nan 8.210 nan 0.000 0.431 67 G N 2.583 111.355 108.800 -0.047 0.000 2.663 67 G HA2 -0.365 3.596 3.960 0.001 0.000 0.222 67 G HA3 -0.365 3.596 3.960 0.001 0.000 0.222 67 G C 1.144 176.029 174.900 -0.025 0.000 1.146 67 G CA 1.855 46.937 45.100 -0.030 0.000 0.764 67 G HN 0.619 nan 8.290 nan 0.000 0.608 68 T N -1.532 113.001 114.554 -0.035 0.000 3.624 68 T HA 0.555 4.906 4.350 0.001 0.000 0.244 68 T C 0.407 175.094 174.700 -0.022 0.000 1.063 68 T CA -0.438 61.650 62.100 -0.020 0.000 1.252 68 T CB -0.173 68.679 68.868 -0.026 0.000 1.021 68 T HN 0.582 nan 8.240 nan 0.000 0.590 69 L N 0.378 121.589 121.223 -0.020 0.000 2.492 69 L HA 0.682 5.023 4.340 0.001 0.000 0.280 69 L C -0.027 176.900 176.870 0.094 0.000 1.240 69 L CA -0.372 54.455 54.840 -0.022 0.000 0.831 69 L CB 0.401 42.388 42.059 -0.120 0.000 1.100 69 L HN 0.470 nan 8.230 nan 0.000 0.505 70 S N 0.649 116.405 115.700 0.093 0.000 2.627 70 S HA 0.320 4.790 4.470 0.001 0.000 0.283 70 S C 0.344 175.071 174.600 0.212 0.000 1.127 70 S CA -0.543 57.761 58.200 0.174 0.000 0.863 70 S CB 1.918 65.164 63.200 0.076 0.000 1.121 70 S HN 0.883 nan 8.310 nan 0.000 0.479 71 K N 0.998 121.560 120.400 0.270 0.000 2.009 71 K HA -0.162 4.159 4.320 0.001 0.000 0.210 71 K C 2.018 178.689 176.600 0.118 0.000 1.049 71 K CA 2.056 58.491 56.287 0.248 0.000 0.929 71 K CB -0.362 32.241 32.500 0.171 0.000 0.714 71 K HN 0.792 nan 8.250 nan 0.000 0.440 72 E N 0.740 120.991 120.200 0.084 0.000 2.153 72 E HA -0.174 4.177 4.350 0.001 0.000 0.194 72 E C 1.859 178.489 176.600 0.050 0.000 0.988 72 E CA 1.693 58.129 56.400 0.059 0.000 0.811 72 E CB -0.379 29.353 29.700 0.053 0.000 0.746 72 E HN 0.394 nan 8.360 nan 0.000 0.466 73 S N 0.919 116.643 115.700 0.040 0.000 2.387 73 S HA -0.061 4.409 4.470 0.001 0.000 0.226 73 S C 2.241 176.839 174.600 -0.002 0.000 1.026 73 S CA 0.960 59.169 58.200 0.014 0.000 0.972 73 S CB -0.503 62.675 63.200 -0.035 0.000 0.814 73 S HN 0.132 nan 8.310 nan 0.000 0.477 74 V N 2.391 122.298 119.914 -0.012 0.000 2.407 74 V HA -0.137 3.984 4.120 0.001 0.000 0.248 74 V C 2.830 178.915 176.094 -0.015 0.000 1.055 74 V CA 2.131 64.404 62.300 -0.045 0.000 1.049 74 V CB -0.855 30.911 31.823 -0.096 0.000 0.662 74 V HN 0.654 nan 8.190 nan 0.000 0.455 75 E N 0.526 120.734 120.200 0.014 0.000 2.058 75 E HA -0.262 4.088 4.350 0.001 0.000 0.194 75 E C 2.227 178.839 176.600 0.021 0.000 0.997 75 E CA 1.631 58.044 56.400 0.022 0.000 0.801 75 E CB -0.182 29.539 29.700 0.035 0.000 0.746 75 E HN 0.560 nan 8.360 nan 0.000 0.450 76 A N 0.828 123.667 122.820 0.031 0.000 1.930 76 A HA -0.155 4.166 4.320 0.001 0.000 0.217 76 A C 2.214 179.813 177.584 0.025 0.000 1.175 76 A CA 1.517 53.581 52.037 0.044 0.000 0.627 76 A CB -0.476 18.571 19.000 0.077 0.000 0.815 76 A HN 0.302 nan 8.150 nan 0.000 0.443 77 M N -0.697 118.905 119.600 0.003 0.000 2.080 77 M HA -0.130 4.351 4.480 0.001 0.000 0.260 77 M C 2.077 178.362 176.300 -0.025 0.000 1.068 77 M CA 1.680 56.965 55.300 -0.025 0.000 1.109 77 M CB -0.529 32.044 32.600 -0.044 0.000 1.342 77 M HN 0.394 nan 8.290 nan 0.000 0.405 78 I N 0.057 120.617 120.570 -0.016 0.000 2.226 78 I HA -0.290 3.881 4.170 0.001 0.000 0.245 78 I C 2.272 178.389 176.117 0.001 0.000 1.100 78 I CA 1.242 62.535 61.300 -0.011 0.000 1.374 78 I CB -0.324 37.671 38.000 -0.008 0.000 1.057 78 I HN 0.262 nan 8.210 nan 0.000 0.413 79 I N 0.789 121.365 120.570 0.010 0.000 2.127 79 I HA -0.320 3.850 4.170 0.001 0.000 0.241 79 I C 2.814 178.942 176.117 0.019 0.000 1.075 79 I CA 1.535 62.847 61.300 0.019 0.000 1.334 79 I CB -0.487 37.529 38.000 0.027 0.000 1.040 79 I HN 0.198 nan 8.210 nan 0.000 0.405 80 A N 0.821 123.649 122.820 0.013 0.000 1.933 80 A HA -0.130 4.190 4.320 0.001 0.000 0.218 80 A C 2.419 179.995 177.584 -0.014 0.000 1.175 80 A CA 1.894 53.934 52.037 0.004 0.000 0.628 80 A CB -1.401 17.579 19.000 -0.032 0.000 0.814 80 A HN 0.483 nan 8.150 nan 0.000 0.444 81 G N -0.297 108.491 108.800 -0.021 0.000 2.418 81 G HA2 -0.224 3.737 3.960 0.001 0.000 0.217 81 G HA3 -0.224 3.737 3.960 0.001 0.000 0.217 81 G C 1.682 176.586 174.900 0.008 0.000 1.158 81 G CA 1.072 46.162 45.100 -0.017 0.000 0.771 81 G HN 0.575 nan 8.290 nan 0.000 0.545 82 K N 0.410 120.819 120.400 0.015 0.000 2.057 82 K HA -0.054 4.266 4.320 0.001 0.000 0.207 82 K C 2.826 179.461 176.600 0.057 0.000 1.049 82 K CA 1.277 57.582 56.287 0.030 0.000 0.931 82 K CB -0.283 32.233 32.500 0.026 0.000 0.714 82 K HN 0.309 nan 8.250 nan 0.000 0.440 83 S N 0.775 116.508 115.700 0.055 0.000 2.382 83 S HA -0.147 4.324 4.470 0.001 0.000 0.228 83 S C 2.078 176.743 174.600 0.109 0.000 1.027 83 S CA 1.212 59.459 58.200 0.079 0.000 0.991 83 S CB -0.161 63.047 63.200 0.014 0.000 0.823 83 S HN 0.354 nan 8.310 nan 0.000 0.469 84 A N 2.287 125.141 122.820 0.057 0.000 1.858 84 A HA -0.104 4.217 4.320 0.001 0.000 0.216 84 A C 2.037 179.676 177.584 0.092 0.000 1.190 84 A CA 1.796 53.868 52.037 0.059 0.000 0.617 84 A CB -0.994 18.019 19.000 0.021 0.000 0.827 84 A HN 0.631 nan 8.150 nan 0.000 0.443 85 N N -0.111 118.629 118.700 0.066 0.000 2.166 85 N HA -0.176 4.565 4.740 0.001 0.000 0.186 85 N C 1.617 177.163 175.510 0.060 0.000 1.019 85 N CA 1.473 54.553 53.050 0.050 0.000 0.856 85 N CB -0.475 38.029 38.487 0.029 0.000 0.993 85 N HN 0.797 nan 8.380 nan 0.000 0.426 86 E N -0.040 120.218 120.200 0.098 0.000 2.333 86 E HA -0.163 4.188 4.350 0.001 0.000 0.198 86 E C 0.203 176.772 176.600 -0.051 0.000 1.007 86 E CA 0.952 57.384 56.400 0.053 0.000 0.845 86 E CB 0.062 29.831 29.700 0.114 0.000 0.766 86 E HN 0.475 nan 8.360 nan 0.000 0.507 87 H N -1.798 117.274 119.070 0.004 0.000 2.662 87 H HA 0.310 4.866 4.556 0.001 0.000 0.268 87 H C 0.631 175.960 175.328 0.001 0.000 1.152 87 H CA 0.390 56.440 56.048 0.003 0.000 1.072 87 H CB 1.407 31.174 29.762 0.007 0.000 1.660 87 H HN 0.249 nan 8.280 nan 0.000 0.584 88 G N 0.755 109.602 108.800 0.079 0.000 2.179 88 G HA2 -0.291 3.670 3.960 0.001 0.000 0.257 88 G HA3 -0.291 3.670 3.960 0.001 0.000 0.257 88 G C -0.026 174.903 174.900 0.049 0.000 1.010 88 G CA 0.464 45.591 45.100 0.045 0.000 0.736 88 G HN 0.260 nan 8.290 nan 0.000 0.513 89 V N 1.763 121.716 119.914 0.065 0.000 2.408 89 V HA 0.332 4.453 4.120 0.001 0.000 0.267 89 V C -1.339 174.773 176.094 0.030 0.000 1.047 89 V CA -1.446 60.881 62.300 0.046 0.000 0.937 89 V CB 1.192 33.044 31.823 0.048 0.000 0.999 89 V HN 0.142 nan 8.190 nan 0.000 0.472 90 P HA 0.074 nan 4.420 nan 0.000 0.264 90 P C -0.674 176.633 177.300 0.011 0.000 1.183 90 P CA 0.240 63.350 63.100 0.017 0.000 0.763 90 P CB 0.430 32.143 31.700 0.023 0.000 0.807 91 V N 5.250 125.166 119.914 0.003 0.000 2.495 91 V HA 0.414 4.534 4.120 0.001 0.000 0.298 91 V C 0.122 176.209 176.094 -0.010 0.000 1.031 91 V CA -0.417 61.877 62.300 -0.010 0.000 0.871 91 V CB 1.536 33.350 31.823 -0.016 0.000 0.988 91 V HN 0.312 nan 8.190 nan 0.000 0.432 92 I N 5.186 125.746 120.570 -0.016 0.000 2.465 92 I HA 0.547 4.718 4.170 0.001 0.000 0.291 92 I C -0.628 175.474 176.117 -0.025 0.000 1.014 92 I CA -0.401 60.890 61.300 -0.016 0.000 1.093 92 I CB 1.815 39.809 38.000 -0.010 0.000 1.267 92 I HN 0.518 nan 8.210 nan 0.000 0.431 93 L N 5.863 127.071 121.223 -0.025 0.000 2.329 93 L HA 0.645 4.986 4.340 0.001 0.000 0.279 93 L C -0.969 175.884 176.870 -0.028 0.000 1.014 93 L CA 0.031 54.853 54.840 -0.030 0.000 0.814 93 L CB 1.479 43.520 42.059 -0.030 0.000 1.257 93 L HN 0.531 nan 8.230 nan 0.000 0.424 94 D N 6.068 126.449 120.400 -0.031 0.000 2.446 94 D HA 0.340 4.980 4.640 0.001 0.000 0.251 94 D C -2.426 173.856 176.300 -0.030 0.000 1.137 94 D CA -1.750 52.234 54.000 -0.026 0.000 0.890 94 D CB 1.950 42.736 40.800 -0.023 0.000 1.071 94 D HN 0.381 nan 8.370 nan 0.000 0.528 95 P HA 0.027 nan 4.420 nan 0.000 0.228 95 P C 0.149 177.435 177.300 -0.024 0.000 1.748 95 P CA -0.298 62.784 63.100 -0.029 0.000 0.909 95 P CB -0.103 31.587 31.700 -0.018 0.000 1.882 96 V N 1.223 121.120 119.914 -0.027 0.000 2.557 96 V HA 0.117 4.238 4.120 0.001 0.000 0.301 96 V C 1.902 177.981 176.094 -0.026 0.000 1.026 96 V CA 1.639 63.928 62.300 -0.020 0.000 1.137 96 V CB -0.638 31.174 31.823 -0.018 0.000 0.917 96 V HN 0.708 nan 8.190 nan 0.000 0.484 97 G N 3.709 112.498 108.800 -0.018 0.000 2.189 97 G HA2 -0.169 3.791 3.960 0.001 0.000 0.267 97 G HA3 -0.169 3.791 3.960 0.001 0.000 0.267 97 G C 0.484 175.357 174.900 -0.046 0.000 0.975 97 G CA 0.230 45.313 45.100 -0.027 0.000 0.644 97 G HN 1.709 nan 8.290 nan 0.000 0.537 98 A N -0.372 122.425 122.820 -0.038 0.000 2.548 98 A HA 0.600 4.920 4.320 0.001 0.000 0.247 98 A C 2.039 179.564 177.584 -0.098 0.000 1.067 98 A CA 2.104 54.114 52.037 -0.045 0.000 0.757 98 A CB -0.148 18.848 19.000 -0.006 0.000 0.996 98 A HN 2.415 nan 8.150 nan 0.000 0.504 99 G N 1.043 109.721 108.800 -0.204 0.000 2.254 99 G HA2 -0.034 3.926 3.960 0.001 0.000 0.225 99 G HA3 -0.034 3.926 3.960 0.001 0.000 0.225 99 G C 1.270 175.900 174.900 -0.449 0.000 1.003 99 G CA 0.996 45.733 45.100 -0.605 0.000 0.622 99 G HN 1.895 nan 8.290 nan 0.000 0.507 100 A N -0.199 122.488 122.820 -0.222 0.000 1.897 100 A HA 0.481 4.802 4.320 0.001 0.000 0.215 100 A C 1.563 179.099 177.584 -0.080 0.000 1.181 100 A CA 2.629 54.591 52.037 -0.125 0.000 0.620 100 A CB -0.369 18.593 19.000 -0.064 0.000 0.821 100 A HN 1.928 nan 8.150 nan 0.000 0.443 101 T N -5.690 108.834 114.554 -0.051 0.000 2.909 101 T HA 0.545 4.896 4.350 0.001 0.000 0.299 101 T C -2.515 172.197 174.700 0.020 0.000 1.073 101 T CA -1.576 60.525 62.100 0.001 0.000 0.999 101 T CB 1.935 70.837 68.868 0.055 0.000 1.098 101 T HN -0.122 nan 8.240 nan 0.000 0.477 102 P HA -0.060 nan 4.420 nan 0.000 0.216 102 P C 1.168 178.542 177.300 0.124 0.000 1.150 102 P CA 0.584 63.720 63.100 0.060 0.000 0.843 102 P CB -0.077 31.657 31.700 0.057 0.000 0.787 103 F N 0.827 120.761 119.950 -0.027 0.000 2.095 103 F HA -0.186 4.341 4.527 0.001 0.000 0.298 103 F C 2.120 177.905 175.800 -0.024 0.000 1.104 103 F CA 1.533 59.520 58.000 -0.023 0.000 1.232 103 F CB -0.588 38.399 39.000 -0.022 0.000 0.987 103 F HN -0.218 nan 8.300 nan 0.000 0.475 104 R N -0.951 119.520 120.500 -0.048 0.000 2.092 104 R HA -0.100 4.241 4.340 0.001 0.000 0.231 104 R C 2.120 178.345 176.300 -0.124 0.000 1.119 104 R CA 1.790 57.794 56.100 -0.159 0.000 0.970 104 R CB -0.963 29.290 30.300 -0.078 0.000 0.864 104 R HN 0.244 nan 8.270 nan 0.000 0.440 105 T N 1.145 115.661 114.554 -0.064 0.000 2.674 105 T HA -0.142 4.208 4.350 0.001 0.000 0.265 105 T C 1.568 176.243 174.700 -0.042 0.000 1.039 105 T CA 1.455 63.532 62.100 -0.038 0.000 1.150 105 T CB -0.136 68.724 68.868 -0.014 0.000 0.864 105 T HN 0.368 nan 8.240 nan 0.000 0.427 106 E N 1.068 121.248 120.200 -0.033 0.000 2.038 106 E HA -0.121 4.230 4.350 0.001 0.000 0.195 106 E C 2.628 179.179 176.600 -0.082 0.000 1.000 106 E CA 1.477 57.861 56.400 -0.026 0.000 0.803 106 E CB -0.224 29.493 29.700 0.029 0.000 0.750 106 E HN 0.295 nan 8.360 nan 0.000 0.448 107 S N 0.697 116.284 115.700 -0.188 0.000 2.370 107 S HA -0.221 4.250 4.470 0.001 0.000 0.226 107 S C 2.112 176.623 174.600 -0.148 0.000 1.033 107 S CA 1.046 59.103 58.200 -0.239 0.000 1.011 107 S CB -0.316 62.610 63.200 -0.456 0.000 0.852 107 S HN 0.416 nan 8.310 nan 0.000 0.457 108 A N 2.055 124.802 122.820 -0.122 0.000 1.865 108 A HA -0.165 4.155 4.320 0.001 0.000 0.217 108 A C 2.170 179.723 177.584 -0.053 0.000 1.191 108 A CA 1.554 53.544 52.037 -0.078 0.000 0.623 108 A CB -0.557 18.409 19.000 -0.055 0.000 0.826 108 A HN 0.444 nan 8.150 nan 0.000 0.444 109 R N -0.533 119.942 120.500 -0.041 0.000 2.082 109 R HA -0.151 4.190 4.340 0.001 0.000 0.234 109 R C 2.091 178.375 176.300 -0.027 0.000 1.136 109 R CA 1.512 57.597 56.100 -0.025 0.000 0.935 109 R CB -0.692 29.600 30.300 -0.014 0.000 0.842 109 R HN 0.618 nan 8.270 nan 0.000 0.430 110 D N 0.764 121.144 120.400 -0.034 0.000 2.154 110 D HA -0.223 4.418 4.640 0.001 0.000 0.190 110 D C 1.885 178.167 176.300 -0.030 0.000 1.003 110 D CA 1.723 55.706 54.000 -0.030 0.000 0.849 110 D CB -0.042 40.734 40.800 -0.040 0.000 0.942 110 D HN 0.204 nan 8.370 nan 0.000 0.446 111 I N 0.720 121.264 120.570 -0.043 0.000 2.286 111 I HA -0.241 3.929 4.170 0.001 0.000 0.248 111 I C 2.467 178.567 176.117 -0.027 0.000 1.115 111 I CA 0.595 61.871 61.300 -0.038 0.000 1.392 111 I CB -0.133 37.836 38.000 -0.051 0.000 1.065 111 I HN 0.048 nan 8.210 nan 0.000 0.418 112 I N 0.913 121.467 120.570 -0.026 0.000 2.493 112 I HA -0.248 3.923 4.170 0.001 0.000 0.254 112 I C 2.706 178.815 176.117 -0.013 0.000 1.160 112 I CA 1.146 62.435 61.300 -0.018 0.000 1.445 112 I CB -0.346 37.644 38.000 -0.016 0.000 1.086 112 I HN 0.320 nan 8.210 nan 0.000 0.433 113 R N 0.541 121.033 120.500 -0.012 0.000 2.161 113 R HA -0.002 4.339 4.340 0.001 0.000 0.213 113 R C 1.449 177.745 176.300 -0.006 0.000 1.055 113 R CA 0.818 56.913 56.100 -0.008 0.000 0.996 113 R CB -0.149 30.148 30.300 -0.006 0.000 0.901 113 R HN 0.202 nan 8.270 nan 0.000 0.456 114 E N 0.896 121.091 120.200 -0.008 0.000 2.452 114 E HA 0.147 4.498 4.350 0.001 0.000 0.197 114 E C -0.272 176.325 176.600 -0.005 0.000 1.022 114 E CA 0.196 56.593 56.400 -0.005 0.000 0.890 114 E CB 1.208 30.905 29.700 -0.005 0.000 0.918 114 E HN 0.103 nan 8.360 nan 0.000 0.496 115 V N 1.459 121.368 119.914 -0.008 0.000 2.577 115 V HA 0.285 4.405 4.120 0.001 0.000 0.303 115 V C 0.001 176.091 176.094 -0.007 0.000 1.042 115 V CA -1.020 61.276 62.300 -0.007 0.000 0.872 115 V CB 2.398 34.213 31.823 -0.014 0.000 0.998 115 V HN -0.031 nan 8.190 nan 0.000 0.423 116 R N 4.539 125.038 120.500 -0.003 0.000 2.343 116 R HA 0.413 4.754 4.340 0.001 0.000 0.326 116 R C -0.999 175.298 176.300 -0.004 0.000 1.055 116 R CA -0.059 56.040 56.100 -0.003 0.000 0.961 116 R CB 0.101 30.401 30.300 0.000 0.000 0.978 116 R HN 0.688 nan 8.270 nan 0.000 0.443 117 L N 4.076 125.295 121.223 -0.006 0.000 2.325 117 L HA 0.391 4.732 4.340 0.001 0.000 0.279 117 L C 0.999 177.866 176.870 -0.004 0.000 1.054 117 L CA -0.472 54.364 54.840 -0.007 0.000 0.804 117 L CB 1.846 43.898 42.059 -0.010 0.000 1.200 117 L HN 0.804 nan 8.230 nan 0.000 0.436 118 A N 2.451 125.270 122.820 -0.002 0.000 2.030 118 A HA 0.614 4.935 4.320 0.001 0.000 0.215 118 A C 0.719 178.304 177.584 0.002 0.000 1.164 118 A CA 0.943 52.981 52.037 0.002 0.000 0.697 118 A CB 0.097 19.101 19.000 0.007 0.000 0.827 118 A HN 0.782 nan 8.150 nan 0.000 0.457 119 A N -1.204 121.616 122.820 -0.001 0.000 2.583 119 A HA 0.615 4.936 4.320 0.001 0.000 0.292 119 A C -1.502 176.077 177.584 -0.008 0.000 1.045 119 A CA -0.476 51.560 52.037 -0.001 0.000 0.672 119 A CB 0.374 19.375 19.000 0.001 0.000 1.283 119 A HN 0.284 nan 8.150 nan 0.000 0.419 120 I N 1.219 121.785 120.570 -0.008 0.000 2.466 120 I HA 0.578 4.748 4.170 0.001 0.000 0.289 120 I C -0.215 175.893 176.117 -0.013 0.000 1.026 120 I CA -0.765 60.528 61.300 -0.012 0.000 1.078 120 I CB 1.907 39.902 38.000 -0.009 0.000 1.249 120 I HN 0.539 nan 8.210 nan 0.000 0.429 121 R N 4.155 124.643 120.500 -0.020 0.000 2.476 121 R HA 0.841 5.182 4.340 0.001 0.000 0.305 121 R C -0.771 175.518 176.300 -0.018 0.000 0.965 121 R CA -0.509 55.576 56.100 -0.024 0.000 0.867 121 R CB 1.792 32.066 30.300 -0.042 0.000 1.176 121 R HN 0.947 nan 8.270 nan 0.000 0.447 122 G N 2.266 111.060 108.800 -0.011 0.000 2.554 122 G HA2 0.174 4.135 3.960 0.001 0.000 0.306 122 G HA3 0.174 4.135 3.960 0.001 0.000 0.306 122 G C -1.248 173.655 174.900 0.004 0.000 1.320 122 G CA -0.771 44.328 45.100 -0.002 0.000 0.800 122 G HN 0.603 nan 8.290 nan 0.000 0.481 123 N N -0.597 118.110 118.700 0.012 0.000 2.413 123 N HA 0.567 5.307 4.740 0.001 0.000 0.266 123 N C 1.472 176.991 175.510 0.015 0.000 1.238 123 N CA 0.333 53.391 53.050 0.014 0.000 0.972 123 N CB 1.022 39.520 38.487 0.019 0.000 1.210 123 N HN 0.812 nan 8.380 nan 0.000 0.547 124 A N 0.231 123.057 122.820 0.010 0.000 1.873 124 A HA -0.103 4.218 4.320 0.001 0.000 0.218 124 A C 2.195 179.782 177.584 0.005 0.000 1.193 124 A CA 2.703 54.741 52.037 0.003 0.000 0.629 124 A CB -1.724 17.274 19.000 -0.003 0.000 0.826 124 A HN 0.913 nan 8.150 nan 0.000 0.447 125 A N -0.314 122.519 122.820 0.022 0.000 1.917 125 A HA -0.229 4.091 4.320 0.001 0.000 0.219 125 A C 1.919 179.579 177.584 0.126 0.000 1.182 125 A CA 1.873 53.942 52.037 0.054 0.000 0.633 125 A CB -0.608 18.456 19.000 0.107 0.000 0.819 125 A HN 0.695 nan 8.150 nan 0.000 0.448 126 E N -0.478 119.781 120.200 0.098 0.000 2.072 126 E HA -0.119 4.232 4.350 0.001 0.000 0.191 126 E C 1.888 178.527 176.600 0.066 0.000 0.985 126 E CA 0.955 57.411 56.400 0.094 0.000 0.801 126 E CB -0.206 29.521 29.700 0.046 0.000 0.750 126 E HN 0.533 nan 8.360 nan 0.000 0.452 127 I N 1.390 121.979 120.570 0.032 0.000 2.179 127 I HA -0.226 3.945 4.170 0.001 0.000 0.242 127 I C 2.545 178.667 176.117 0.007 0.000 1.088 127 I CA 1.149 62.458 61.300 0.015 0.000 1.357 127 I CB -1.361 36.642 38.000 0.004 0.000 1.051 127 I HN 0.032 nan 8.210 nan 0.000 0.409 128 A N 0.186 122.994 122.820 -0.019 0.000 1.865 128 A HA -0.262 4.059 4.320 0.001 0.000 0.217 128 A C 2.208 179.750 177.584 -0.069 0.000 1.191 128 A CA 1.908 53.902 52.037 -0.071 0.000 0.623 128 A CB -1.282 17.634 19.000 -0.140 0.000 0.826 128 A HN 0.485 nan 8.150 nan 0.000 0.444 129 H N -1.042 118.025 119.070 -0.005 0.000 2.387 129 H HA -0.079 4.478 4.556 0.001 0.000 0.299 129 H C 2.326 177.649 175.328 -0.008 0.000 1.099 129 H CA 1.896 57.941 56.048 -0.005 0.000 1.315 129 H CB 0.002 29.762 29.762 -0.004 0.000 1.380 129 H HN 0.484 nan 8.280 nan 0.000 0.513 130 T N -0.638 113.982 114.554 0.110 0.000 2.737 130 T HA -0.095 4.256 4.350 0.001 0.000 0.265 130 T C 2.110 176.827 174.700 0.030 0.000 1.038 130 T CA 1.296 63.427 62.100 0.052 0.000 1.144 130 T CB -0.207 68.678 68.868 0.027 0.000 0.866 130 T HN 0.103 nan 8.240 nan 0.000 0.434 131 V N 0.925 120.850 119.914 0.018 0.000 3.052 131 V HA 0.159 4.280 4.120 0.001 0.000 0.254 131 V C 2.053 178.149 176.094 0.002 0.000 1.100 131 V CA 0.917 63.220 62.300 0.005 0.000 1.112 131 V CB -0.736 31.085 31.823 -0.003 0.000 0.738 131 V HN 0.508 nan 8.190 nan 0.000 0.469 132 G N 1.002 109.802 108.800 0.001 0.000 3.180 132 G HA2 0.176 4.136 3.960 0.001 0.000 0.252 132 G HA3 0.176 4.136 3.960 0.001 0.000 0.252 132 G C 1.250 176.157 174.900 0.012 0.000 0.871 132 G CA 0.550 45.647 45.100 -0.006 0.000 1.979 132 G HN 0.464 nan 8.290 nan 0.000 0.624 133 V N -0.759 119.162 119.914 0.011 0.000 2.688 133 V HA 0.024 4.144 4.120 0.001 0.000 0.256 133 V C 1.445 177.546 176.094 0.012 0.000 1.084 133 V CA 2.004 64.312 62.300 0.014 0.000 1.103 133 V CB -1.428 30.401 31.823 0.009 0.000 0.688 133 V HN 0.654 nan 8.190 nan 0.000 0.480 134 T N -3.836 110.721 114.554 0.006 0.000 2.636 134 T HA 0.414 4.765 4.350 0.001 0.000 0.232 134 T C -1.176 173.523 174.700 -0.003 0.000 1.011 134 T CA -0.020 62.082 62.100 0.004 0.000 1.264 134 T CB 1.671 70.540 68.868 0.002 0.000 1.814 134 T HN 0.355 nan 8.240 nan 0.000 0.433 151 I N 2.377 122.954 120.570 0.011 0.000 2.068 151 I HA -0.299 3.871 4.170 0.001 0.000 0.238 151 I C 2.549 178.673 176.117 0.011 0.000 1.046 151 I CA 2.851 64.160 61.300 0.016 0.000 1.306 151 I CB -1.429 36.581 38.000 0.016 0.000 1.023 151 I HN 0.876 nan 8.210 nan 0.000 0.399 152 R N 1.198 121.701 120.500 0.005 0.000 2.115 152 R HA -0.100 4.240 4.340 0.001 0.000 0.230 152 R C 2.338 178.638 176.300 -0.001 0.000 1.111 152 R CA 1.438 57.538 56.100 0.001 0.000 0.976 152 R CB -1.050 29.249 30.300 -0.002 0.000 0.870 152 R HN 0.428 nan 8.270 nan 0.000 0.445 153 L N 1.490 122.711 121.223 -0.002 0.000 2.046 153 L HA -0.017 4.324 4.340 0.001 0.000 0.208 153 L C 2.479 179.349 176.870 0.000 0.000 1.077 153 L CA 1.892 56.729 54.840 -0.006 0.000 0.747 153 L CB -0.703 41.350 42.059 -0.010 0.000 0.896 153 L HN 0.275 nan 8.230 nan 0.000 0.432 154 A N -0.832 121.993 122.820 0.007 0.000 1.851 154 A HA -0.271 4.050 4.320 0.001 0.000 0.216 154 A C 2.135 179.728 177.584 0.015 0.000 1.195 154 A CA 1.964 54.010 52.037 0.015 0.000 0.622 154 A CB -0.715 18.301 19.000 0.027 0.000 0.831 154 A HN 0.658 nan 8.150 nan 0.000 0.444 155 Q N -0.590 119.219 119.800 0.015 0.000 2.014 155 Q HA -0.280 4.061 4.340 0.001 0.000 0.207 155 Q C 2.383 178.384 176.000 0.001 0.000 0.993 155 Q CA 1.875 57.684 55.803 0.009 0.000 0.850 155 Q CB -0.406 28.335 28.738 0.004 0.000 0.916 155 Q HN 0.770 nan 8.270 nan 0.000 0.417 156 Q N 0.296 120.095 119.800 -0.002 0.000 2.077 156 Q HA -0.213 4.128 4.340 0.001 0.000 0.206 156 Q C 2.194 178.192 176.000 -0.004 0.000 0.989 156 Q CA 1.522 57.322 55.803 -0.005 0.000 0.853 156 Q CB -0.355 28.379 28.738 -0.007 0.000 0.907 156 Q HN 0.422 nan 8.270 nan 0.000 0.418 157 A N 1.045 123.864 122.820 -0.002 0.000 1.933 157 A HA -0.103 4.217 4.320 0.001 0.000 0.218 157 A C 2.291 179.875 177.584 0.001 0.000 1.175 157 A CA 1.642 53.678 52.037 -0.001 0.000 0.628 157 A CB -0.679 18.321 19.000 -0.000 0.000 0.814 157 A HN 0.412 nan 8.150 nan 0.000 0.444 158 A N -0.873 121.950 122.820 0.004 0.000 1.968 158 A HA -0.110 4.211 4.320 0.001 0.000 0.217 158 A C 2.096 179.679 177.584 -0.001 0.000 1.169 158 A CA 1.445 53.486 52.037 0.006 0.000 0.638 158 A CB -0.392 18.618 19.000 0.016 0.000 0.812 158 A HN 0.659 nan 8.150 nan 0.000 0.446 159 Q N -0.718 119.079 119.800 -0.004 0.000 2.062 159 Q HA -0.131 4.210 4.340 0.001 0.000 0.196 159 Q C 2.141 178.136 176.000 -0.008 0.000 0.967 159 Q CA 1.499 57.296 55.803 -0.010 0.000 0.832 159 Q CB -0.160 28.570 28.738 -0.013 0.000 0.899 159 Q HN 0.489 nan 8.270 nan 0.000 0.442 160 K N 1.365 121.761 120.400 -0.007 0.000 1.985 160 K HA -0.093 4.227 4.320 0.001 0.000 0.210 160 K C 1.747 178.344 176.600 -0.005 0.000 1.047 160 K CA 1.388 57.671 56.287 -0.006 0.000 0.932 160 K CB -0.303 32.194 32.500 -0.005 0.000 0.716 160 K HN 0.119 nan 8.250 nan 0.000 0.439 161 L N 0.038 121.258 121.223 -0.004 0.000 2.395 161 L HA 0.039 4.380 4.340 0.001 0.000 0.218 161 L C 0.251 177.118 176.870 -0.005 0.000 1.130 161 L CA 0.392 55.229 54.840 -0.004 0.000 0.826 161 L CB -0.812 41.245 42.059 -0.003 0.000 0.941 161 L HN 0.443 nan 8.230 nan 0.000 0.451 162 N N 0.432 119.129 118.700 -0.005 0.000 2.663 162 N HA -0.182 4.559 4.740 0.001 0.000 0.263 162 N C -0.245 175.263 175.510 -0.004 0.000 1.109 162 N CA 1.004 54.050 53.050 -0.006 0.000 0.701 162 N CB -0.584 37.899 38.487 -0.007 0.000 0.879 162 N HN 0.477 nan 8.380 nan 0.000 0.550 163 T N -1.306 113.248 114.554 -0.000 0.000 2.669 163 T HA 0.467 4.818 4.350 0.001 0.000 0.302 163 T C -1.528 173.178 174.700 0.010 0.000 1.659 163 T CA 0.023 62.124 62.100 0.002 0.000 0.979 163 T CB 0.488 69.356 68.868 -0.000 0.000 1.895 163 T HN 0.085 nan 8.240 nan 0.000 0.466 164 V N 2.983 122.905 119.914 0.013 0.000 2.432 164 V HA 0.502 4.623 4.120 0.001 0.000 0.275 164 V C -0.197 175.907 176.094 0.018 0.000 1.043 164 V CA -0.667 61.647 62.300 0.023 0.000 0.925 164 V CB 1.057 32.895 31.823 0.024 0.000 0.985 164 V HN 0.548 nan 8.190 nan 0.000 0.466 165 I N 4.667 125.252 120.570 0.024 0.000 2.330 165 I HA 0.536 4.707 4.170 0.001 0.000 0.289 165 I C 0.405 176.534 176.117 0.019 0.000 1.001 165 I CA -0.277 61.033 61.300 0.017 0.000 1.193 165 I CB 1.412 39.422 38.000 0.016 0.000 1.345 165 I HN 0.671 nan 8.210 nan 0.000 0.461 166 A N 8.452 131.276 122.820 0.006 0.000 2.277 166 A HA 0.716 5.037 4.320 0.001 0.000 0.318 166 A C -0.329 177.253 177.584 -0.004 0.000 1.339 166 A CA -0.446 51.592 52.037 0.000 0.000 0.875 166 A CB 0.232 19.222 19.000 -0.017 0.000 1.158 166 A HN 0.628 nan 8.150 nan 0.000 0.514 167 I N 3.695 124.265 120.570 0.001 0.000 2.330 167 I HA 0.253 4.423 4.170 0.001 0.000 0.286 167 I C 0.720 176.834 176.117 -0.005 0.000 1.025 167 I CA -0.256 61.044 61.300 -0.001 0.000 1.197 167 I CB 1.506 39.507 38.000 0.002 0.000 1.358 167 I HN 0.699 nan 8.210 nan 0.000 0.467 168 T N 2.129 116.680 114.554 -0.005 0.000 2.918 168 T HA 0.896 5.247 4.350 0.001 0.000 0.283 168 T C 0.276 174.977 174.700 0.002 0.000 1.001 168 T CA -0.395 61.703 62.100 -0.003 0.000 1.041 168 T CB 2.259 71.129 68.868 0.004 0.000 1.028 168 T HN 0.838 nan 8.240 nan 0.000 0.511 169 G N -0.033 108.767 108.800 0.001 0.000 2.392 169 G HA2 0.188 4.149 3.960 0.001 0.000 0.260 169 G HA3 0.188 4.149 3.960 0.001 0.000 0.260 169 G C 0.217 175.111 174.900 -0.009 0.000 1.226 169 G CA -0.018 45.082 45.100 -0.001 0.000 0.913 169 G HN 0.696 nan 8.290 nan 0.000 0.483 170 E N -1.229 118.962 120.200 -0.015 0.000 2.130 170 E HA -0.004 4.347 4.350 0.001 0.000 0.196 170 E C 0.360 176.946 176.600 -0.023 0.000 0.998 170 E CA 1.268 57.656 56.400 -0.020 0.000 0.806 170 E CB -0.008 29.681 29.700 -0.018 0.000 0.738 170 E HN 0.219 nan 8.360 nan 0.000 0.459 171 V N 1.952 121.844 119.914 -0.037 0.000 2.588 171 V HA 0.155 4.276 4.120 0.001 0.000 0.304 171 V C -0.909 175.123 176.094 -0.103 0.000 1.042 171 V CA -0.889 61.348 62.300 -0.105 0.000 0.877 171 V CB 1.923 33.707 31.823 -0.066 0.000 0.996 171 V HN 0.062 nan 8.190 nan 0.000 0.425 172 D N 3.230 123.541 120.400 -0.149 0.000 2.210 172 D HA 0.416 5.057 4.640 0.001 0.000 0.249 172 D C -0.628 175.634 176.300 -0.063 0.000 1.078 172 D CA -0.078 53.874 54.000 -0.081 0.000 0.875 172 D CB 2.480 43.240 40.800 -0.066 0.000 1.175 172 D HN 0.234 nan 8.370 nan 0.000 0.440 173 V N 3.573 123.477 119.914 -0.017 0.000 2.349 173 V HA 0.277 4.398 4.120 0.001 0.000 0.284 173 V C -0.231 175.887 176.094 0.040 0.000 1.014 173 V CA -0.709 61.602 62.300 0.018 0.000 0.826 173 V CB 0.819 32.652 31.823 0.016 0.000 1.009 173 V HN 0.315 nan 8.190 nan 0.000 0.431 174 I N 4.357 124.976 120.570 0.081 0.000 2.362 174 I HA 0.829 4.999 4.170 0.001 0.000 0.289 174 I C 0.326 176.539 176.117 0.160 0.000 0.994 174 I CA -0.229 61.128 61.300 0.095 0.000 1.158 174 I CB 1.808 39.854 38.000 0.076 0.000 1.315 174 I HN 0.649 nan 8.210 nan 0.000 0.451 175 A N 5.061 127.954 122.820 0.123 0.000 2.475 175 A HA 0.841 5.161 4.320 0.001 0.000 0.301 175 A C -1.001 176.651 177.584 0.114 0.000 1.059 175 A CA -0.511 51.610 52.037 0.140 0.000 0.710 175 A CB 1.556 20.608 19.000 0.088 0.000 1.288 175 A HN 0.684 nan 8.150 nan 0.000 0.408 176 D N -0.083 120.394 120.400 0.130 0.000 2.726 176 D HA 0.303 4.944 4.640 0.001 0.000 0.241 176 D C 0.792 177.111 176.300 0.032 0.000 1.150 176 D CA 0.498 54.549 54.000 0.084 0.000 1.089 176 D CB -0.249 40.619 40.800 0.114 0.000 1.260 176 D HN 0.259 nan 8.370 nan 0.000 0.637 177 T N -0.273 114.284 114.554 0.005 0.000 2.665 177 T HA -0.131 4.220 4.350 0.001 0.000 0.268 177 T C 1.564 176.216 174.700 -0.080 0.000 1.035 177 T CA 2.829 64.910 62.100 -0.032 0.000 1.151 177 T CB -0.393 68.454 68.868 -0.036 0.000 0.862 177 T HN 0.574 nan 8.240 nan 0.000 0.438 178 S N -0.165 115.433 115.700 -0.168 0.000 2.733 178 S HA 0.208 4.679 4.470 0.001 0.000 0.247 178 S C 0.137 174.441 174.600 -0.493 0.000 1.043 178 S CA -0.752 57.245 58.200 -0.337 0.000 1.066 178 S CB 0.295 63.226 63.200 -0.449 0.000 1.045 178 S HN 0.470 nan 8.310 nan 0.000 0.586 179 H N 0.125 119.234 119.070 0.065 0.000 2.834 179 H HA 0.771 5.327 4.556 0.001 0.000 0.369 179 H C -1.285 174.097 175.328 0.090 0.000 1.174 179 H CA -0.745 55.350 56.048 0.078 0.000 1.165 179 H CB 2.029 31.903 29.762 0.187 0.000 1.820 179 H HN 0.066 nan 8.280 nan 0.000 0.558 180 V N 2.045 122.052 119.914 0.154 0.000 2.733 180 V HA 0.313 4.434 4.120 0.001 0.000 0.306 180 V C -1.326 174.760 176.094 -0.014 0.000 1.084 180 V CA -0.762 61.603 62.300 0.107 0.000 0.905 180 V CB 1.808 33.656 31.823 0.041 0.000 1.010 180 V HN 0.605 nan 8.190 nan 0.000 0.424 181 Y N 1.260 121.606 120.300 0.076 0.000 2.545 181 Y HA 0.746 5.296 4.550 0.001 0.000 0.348 181 Y C 0.366 176.285 175.900 0.031 0.000 1.002 181 Y CA -0.726 57.409 58.100 0.059 0.000 1.039 181 Y CB 2.669 41.161 38.460 0.054 0.000 1.271 181 Y HN 0.698 nan 8.280 nan 0.000 0.467 182 T N 0.838 115.511 114.554 0.198 0.000 2.861 182 T HA 0.791 5.141 4.350 0.001 0.000 0.287 182 T C -1.237 173.424 174.700 -0.064 0.000 1.003 182 T CA -0.806 61.321 62.100 0.044 0.000 0.977 182 T CB 0.765 69.680 68.868 0.078 0.000 0.996 182 T HN 0.496 nan 8.240 nan 0.000 0.448 183 L N 3.246 124.312 121.223 -0.262 0.000 2.334 183 L HA 0.540 4.881 4.340 0.001 0.000 0.273 183 L C 0.184 176.707 176.870 -0.578 0.000 1.013 183 L CA -1.123 53.571 54.840 -0.244 0.000 0.816 183 L CB 1.514 43.521 42.059 -0.086 0.000 1.278 183 L HN 0.783 nan 8.230 nan 0.000 0.431 184 H N 2.023 121.125 119.070 0.052 0.000 2.471 184 H HA 0.396 4.953 4.556 0.001 0.000 0.234 184 H C -1.030 174.320 175.328 0.037 0.000 1.388 184 H CA -0.282 55.791 56.048 0.040 0.000 1.198 184 H CB 0.549 30.336 29.762 0.041 0.000 1.714 184 H HN 0.686 nan 8.280 nan 0.000 0.536 185 N N -0.438 118.303 118.700 0.069 0.000 3.167 185 N HA 0.595 5.336 4.740 0.001 0.000 0.323 185 N C 0.181 175.717 175.510 0.044 0.000 1.478 185 N CA -0.039 53.046 53.050 0.059 0.000 0.753 185 N CB 2.214 40.741 38.487 0.067 0.000 1.721 185 N HN 0.385 nan 8.380 nan 0.000 0.618 186 G N -0.697 108.129 108.800 0.045 0.000 2.660 186 G HA2 -0.039 3.922 3.960 0.001 0.000 0.247 186 G HA3 -0.039 3.922 3.960 0.001 0.000 0.247 186 G C -1.536 173.418 174.900 0.089 0.000 1.328 186 G CA -0.410 44.732 45.100 0.071 0.000 0.884 186 G HN 0.941 nan 8.290 nan 0.000 0.531 187 H N -0.678 118.376 119.070 -0.026 0.000 3.012 187 H HA 0.590 5.147 4.556 0.001 0.000 0.367 187 H C 1.421 176.674 175.328 -0.126 0.000 1.211 187 H CA 0.045 56.033 56.048 -0.100 0.000 1.139 187 H CB 1.293 30.952 29.762 -0.171 0.000 1.838 187 H HN 0.700 nan 8.280 nan 0.000 0.550 188 K N 2.262 122.297 120.400 -0.607 0.000 2.360 188 K HA -0.101 4.220 4.320 0.001 0.000 0.201 188 K C 1.046 177.537 176.600 -0.181 0.000 1.046 188 K CA 1.253 57.341 56.287 -0.332 0.000 0.945 188 K CB 0.079 32.361 32.500 -0.364 0.000 0.750 188 K HN 0.238 nan 8.250 nan 0.000 0.464 189 L N 1.331 122.491 121.223 -0.105 0.000 2.191 189 L HA -0.066 4.275 4.340 0.001 0.000 0.212 189 L C 1.922 178.680 176.870 -0.187 0.000 1.103 189 L CA 1.142 55.794 54.840 -0.314 0.000 0.769 189 L CB -0.457 40.978 42.059 -1.040 0.000 0.908 189 L HN 0.267 nan 8.230 nan 0.000 0.438 190 L N -0.453 120.762 121.223 -0.014 0.000 2.261 190 L HA -0.187 4.154 4.340 0.001 0.000 0.216 190 L C 2.349 179.297 176.870 0.130 0.000 1.114 190 L CA 2.108 57.078 54.840 0.217 0.000 0.777 190 L CB -1.987 40.209 42.059 0.229 0.000 0.910 190 L HN 0.524 nan 8.230 nan 0.000 0.440 191 T N -4.557 110.022 114.554 0.043 0.000 3.148 191 T HA -0.023 4.328 4.350 0.001 0.000 0.253 191 T C 1.371 176.080 174.700 0.015 0.000 1.134 191 T CA 0.278 62.394 62.100 0.025 0.000 1.051 191 T CB 0.059 68.924 68.868 -0.006 0.000 0.959 191 T HN 0.127 nan 8.240 nan 0.000 0.525 192 K N 0.959 121.371 120.400 0.020 0.000 2.373 192 K HA 0.348 4.669 4.320 0.001 0.000 0.202 192 K C -0.333 176.280 176.600 0.022 0.000 1.025 192 K CA -0.033 56.260 56.287 0.011 0.000 1.115 192 K CB 1.313 33.811 32.500 -0.004 0.000 0.858 192 K HN 0.301 nan 8.250 nan 0.000 0.525 193 V N 1.532 121.469 119.914 0.039 0.000 2.444 193 V HA 0.143 4.263 4.120 0.001 0.000 0.294 193 V C 0.159 176.191 176.094 -0.103 0.000 1.022 193 V CA -0.814 61.461 62.300 -0.042 0.000 0.850 193 V CB 1.787 33.612 31.823 0.004 0.000 0.992 193 V HN 0.050 nan 8.190 nan 0.000 0.426 194 T N 3.644 118.098 114.554 -0.167 0.000 2.916 194 T HA 0.458 4.809 4.350 0.001 0.000 0.303 194 T C 1.220 175.803 174.700 -0.194 0.000 1.025 194 T CA 1.446 63.469 62.100 -0.128 0.000 1.142 194 T CB 0.412 69.219 68.868 -0.102 0.000 0.947 194 T HN 1.574 nan 8.240 nan 0.000 0.544 195 G N 2.923 111.717 108.800 -0.010 0.000 2.194 195 G HA2 -0.247 3.713 3.960 0.001 0.000 0.236 195 G HA3 -0.247 3.713 3.960 0.001 0.000 0.236 195 G C 1.282 176.375 174.900 0.322 0.000 0.987 195 G CA 0.529 45.726 45.100 0.162 0.000 0.635 195 G HN 1.207 nan 8.290 nan 0.000 0.520 196 A N 0.332 123.299 122.820 0.245 0.000 1.892 196 A HA 0.200 4.520 4.320 0.001 0.000 0.218 196 A C 2.773 180.522 177.584 0.276 0.000 1.188 196 A CA 2.740 55.006 52.037 0.381 0.000 0.631 196 A CB -1.044 18.126 19.000 0.284 0.000 0.822 196 A HN 1.672 nan 8.150 nan 0.000 0.447 197 G N -1.386 107.503 108.800 0.148 0.000 2.395 197 G HA2 -0.017 3.944 3.960 0.001 0.000 0.214 197 G HA3 -0.017 3.944 3.960 0.001 0.000 0.214 197 G C 1.805 176.717 174.900 0.020 0.000 1.177 197 G CA 1.131 46.265 45.100 0.057 0.000 0.794 197 G HN 0.495 nan 8.290 nan 0.000 0.532 198 S N 0.598 116.336 115.700 0.063 0.000 2.359 198 S HA -0.154 4.317 4.470 0.001 0.000 0.224 198 S C 2.177 176.797 174.600 0.035 0.000 1.035 198 S CA 1.319 59.550 58.200 0.051 0.000 1.018 198 S CB -0.359 62.892 63.200 0.085 0.000 0.876 198 S HN 0.250 nan 8.310 nan 0.000 0.448 199 L N 1.780 123.057 121.223 0.089 0.000 2.017 199 L HA 0.008 4.349 4.340 0.001 0.000 0.208 199 L C 2.090 178.853 176.870 -0.178 0.000 1.073 199 L CA 1.492 56.343 54.840 0.019 0.000 0.745 199 L CB -0.989 41.138 42.059 0.114 0.000 0.894 199 L HN 0.292 nan 8.230 nan 0.000 0.432 200 L N -0.619 120.379 121.223 -0.374 0.000 2.012 200 L HA -0.212 4.129 4.340 0.001 0.000 0.210 200 L C 2.339 179.011 176.870 -0.330 0.000 1.073 200 L CA 2.635 57.054 54.840 -0.703 0.000 0.748 200 L CB -1.392 40.255 42.059 -0.687 0.000 0.891 200 L HN 0.391 nan 8.230 nan 0.000 0.431 201 T N -0.857 113.590 114.554 -0.178 0.000 2.720 201 T HA -0.177 4.174 4.350 0.001 0.000 0.268 201 T C 1.960 176.616 174.700 -0.072 0.000 1.037 201 T CA 1.734 63.773 62.100 -0.102 0.000 1.144 201 T CB -0.411 68.423 68.868 -0.056 0.000 0.864 201 T HN 0.429 nan 8.240 nan 0.000 0.444 202 S N 0.548 116.214 115.700 -0.057 0.000 2.402 202 S HA -0.041 4.429 4.470 0.001 0.000 0.229 202 S C 2.277 176.877 174.600 0.001 0.000 1.021 202 S CA 0.481 58.673 58.200 -0.015 0.000 0.974 202 S CB -0.381 62.820 63.200 0.003 0.000 0.800 202 S HN 0.265 nan 8.310 nan 0.000 0.484 203 V N 1.395 121.279 119.914 -0.049 0.000 2.343 203 V HA -0.135 3.986 4.120 0.001 0.000 0.247 203 V C 2.282 178.433 176.094 0.094 0.000 1.051 203 V CA 1.331 63.648 62.300 0.028 0.000 1.036 203 V CB -0.623 31.143 31.823 -0.094 0.000 0.654 203 V HN 0.333 nan 8.190 nan 0.000 0.451 204 V N 0.854 120.742 119.914 -0.043 0.000 2.332 204 V HA -0.240 3.881 4.120 0.001 0.000 0.248 204 V C 2.592 178.737 176.094 0.087 0.000 1.055 204 V CA 2.279 64.563 62.300 -0.025 0.000 1.038 204 V CB -1.349 30.432 31.823 -0.070 0.000 0.651 204 V HN 0.630 nan 8.190 nan 0.000 0.450 205 G N -0.638 108.201 108.800 0.065 0.000 2.418 205 G HA2 -0.193 3.768 3.960 0.001 0.000 0.217 205 G HA3 -0.193 3.768 3.960 0.001 0.000 0.217 205 G C 1.773 176.738 174.900 0.109 0.000 1.158 205 G CA 0.961 46.103 45.100 0.070 0.000 0.771 205 G HN 0.616 nan 8.290 nan 0.000 0.545 206 A N 0.243 123.149 122.820 0.143 0.000 1.940 206 A HA 0.103 4.424 4.320 0.001 0.000 0.219 206 A C 2.143 179.799 177.584 0.119 0.000 1.176 206 A CA 1.351 53.462 52.037 0.123 0.000 0.631 206 A CB -0.490 18.588 19.000 0.130 0.000 0.814 206 A HN 0.290 nan 8.150 nan 0.000 0.446 207 F N -0.679 119.282 119.950 0.018 0.000 2.206 207 F HA -0.106 4.421 4.527 0.001 0.000 0.298 207 F C 2.568 178.386 175.800 0.029 0.000 1.090 207 F CA 0.822 58.839 58.000 0.028 0.000 1.323 207 F CB -0.732 38.282 39.000 0.024 0.000 1.028 207 F HN 0.230 nan 8.300 nan 0.000 0.492 208 C N -0.289 119.134 119.300 0.205 0.000 2.432 208 C HA -0.009 4.452 4.460 0.001 0.000 0.282 208 C C 3.006 178.037 174.990 0.069 0.000 1.388 208 C CA 0.834 59.922 59.018 0.116 0.000 1.777 208 C CB -1.666 26.122 27.740 0.079 0.000 1.882 208 C HN 0.464 nan 8.230 nan 0.000 0.520 209 A N 0.599 123.453 122.820 0.058 0.000 2.014 209 A HA -0.007 4.314 4.320 0.001 0.000 0.218 209 A C 2.098 179.678 177.584 -0.006 0.000 1.163 209 A CA 1.996 54.046 52.037 0.021 0.000 0.652 209 A CB -0.364 18.647 19.000 0.019 0.000 0.808 209 A HN 0.667 nan 8.150 nan 0.000 0.449 210 V N -3.081 116.832 119.914 -0.001 0.000 3.661 210 V HA 0.326 4.447 4.120 0.001 0.000 0.271 210 V C 0.188 176.292 176.094 0.017 0.000 1.315 210 V CA 0.714 63.005 62.300 -0.015 0.000 1.072 210 V CB 0.125 31.956 31.823 0.012 0.000 0.830 210 V HN 0.321 nan 8.190 nan 0.000 0.443 211 E N 1.089 121.321 120.200 0.053 0.000 2.145 211 E HA 0.318 4.668 4.350 0.001 0.000 0.262 211 E C 0.967 177.605 176.600 0.063 0.000 0.883 211 E CA -0.358 56.094 56.400 0.086 0.000 0.748 211 E CB 1.342 31.136 29.700 0.156 0.000 1.140 211 E HN 0.235 nan 8.360 nan 0.000 0.417 212 E N 3.041 123.265 120.200 0.039 0.000 2.171 212 E HA -0.213 4.138 4.350 0.001 0.000 0.197 212 E C -0.056 176.535 176.600 -0.015 0.000 0.997 212 E CA 0.884 57.289 56.400 0.009 0.000 0.810 212 E CB -0.188 29.512 29.700 -0.000 0.000 0.738 212 E HN 0.542 nan 8.360 nan 0.000 0.467 213 N N 0.975 119.661 118.700 -0.024 0.000 2.420 213 N HA 0.049 4.790 4.740 0.001 0.000 0.249 213 N C -2.068 173.420 175.510 -0.036 0.000 1.033 213 N CA -1.651 51.324 53.050 -0.125 0.000 0.944 213 N CB 1.597 39.832 38.487 -0.420 0.000 1.113 213 N HN -0.291 nan 8.380 nan 0.000 0.502 214 P HA -0.203 nan 4.420 nan 0.000 0.214 214 P C 1.439 178.760 177.300 0.035 0.000 1.163 214 P CA 0.643 63.751 63.100 0.012 0.000 0.889 214 P CB 0.181 31.880 31.700 -0.002 0.000 0.790 215 L N -1.136 120.096 121.223 0.016 0.000 2.013 215 L HA -0.172 4.169 4.340 0.001 0.000 0.212 215 L C 2.281 179.259 176.870 0.180 0.000 1.073 215 L CA 1.848 56.736 54.840 0.079 0.000 0.753 215 L CB -1.521 40.599 42.059 0.102 0.000 0.890 215 L HN -0.057 nan 8.230 nan 0.000 0.432 216 F N -0.721 119.193 119.950 -0.060 0.000 2.171 216 F HA -0.248 4.279 4.527 0.001 0.000 0.300 216 F C 2.471 178.252 175.800 -0.032 0.000 1.090 216 F CA 0.385 58.335 58.000 -0.082 0.000 1.293 216 F CB -0.491 38.486 39.000 -0.037 0.000 1.013 216 F HN 0.303 nan 8.300 nan 0.000 0.486 217 A N 0.451 123.402 122.820 0.219 0.000 1.877 217 A HA -0.164 4.157 4.320 0.001 0.000 0.216 217 A C 2.365 179.978 177.584 0.048 0.000 1.186 217 A CA 1.757 53.910 52.037 0.195 0.000 0.620 217 A CB -1.174 17.933 19.000 0.180 0.000 0.822 217 A HN 0.333 nan 8.150 nan 0.000 0.443 218 A N 0.048 122.874 122.820 0.009 0.000 1.865 218 A HA -0.135 4.186 4.320 0.001 0.000 0.217 218 A C 2.148 179.652 177.584 -0.134 0.000 1.191 218 A CA 1.642 53.637 52.037 -0.070 0.000 0.623 218 A CB -0.735 18.247 19.000 -0.030 0.000 0.826 218 A HN 0.501 nan 8.150 nan 0.000 0.444 219 I N -0.287 120.219 120.570 -0.106 0.000 2.151 219 I HA -0.343 3.827 4.170 0.001 0.000 0.243 219 I C 2.989 179.002 176.117 -0.174 0.000 1.080 219 I CA 1.267 62.474 61.300 -0.156 0.000 1.339 219 I CB -0.399 37.443 38.000 -0.263 0.000 1.039 219 I HN 0.398 nan 8.210 nan 0.000 0.409 220 A N 0.620 123.344 122.820 -0.160 0.000 1.873 220 A HA -0.135 4.185 4.320 0.001 0.000 0.215 220 A C 2.557 179.821 177.584 -0.532 0.000 1.186 220 A CA 1.796 53.745 52.037 -0.147 0.000 0.616 220 A CB -0.877 18.200 19.000 0.129 0.000 0.823 220 A HN 0.434 nan 8.150 nan 0.000 0.442 221 A N -0.025 122.163 122.820 -1.053 0.000 1.883 221 A HA -0.110 4.211 4.320 0.001 0.000 0.217 221 A C 2.122 179.350 177.584 -0.593 0.000 1.186 221 A CA 1.648 52.746 52.037 -1.565 0.000 0.624 221 A CB -0.634 17.703 19.000 -1.105 0.000 0.822 221 A HN 0.507 nan 8.150 nan 0.000 0.444 222 I N -0.391 119.977 120.570 -0.337 0.000 2.353 222 I HA -0.177 3.994 4.170 0.001 0.000 0.248 222 I C 2.588 178.686 176.117 -0.032 0.000 1.119 222 I CA 1.231 62.451 61.300 -0.133 0.000 1.417 222 I CB -0.239 37.700 38.000 -0.102 0.000 1.078 222 I HN 0.223 nan 8.210 nan 0.000 0.421 223 S N 0.324 115.980 115.700 -0.074 0.000 2.355 223 S HA -0.140 4.330 4.470 0.001 0.000 0.222 223 S C 2.231 176.856 174.600 0.041 0.000 1.031 223 S CA 1.537 59.736 58.200 -0.002 0.000 0.993 223 S CB -0.176 63.018 63.200 -0.010 0.000 0.859 223 S HN 0.354 nan 8.310 nan 0.000 0.453 224 S N 0.577 116.288 115.700 0.017 0.000 2.359 224 S HA -0.137 4.333 4.470 0.001 0.000 0.224 224 S C 1.640 176.315 174.600 0.125 0.000 1.035 224 S CA 1.365 59.623 58.200 0.098 0.000 1.018 224 S CB -0.523 62.781 63.200 0.174 0.000 0.876 224 S HN 0.564 nan 8.310 nan 0.000 0.448 225 Y N 2.283 122.561 120.300 -0.035 0.000 2.128 225 Y HA -0.134 4.417 4.550 0.001 0.000 0.284 225 Y C 2.493 178.408 175.900 0.026 0.000 1.154 225 Y CA 1.334 59.430 58.100 -0.007 0.000 1.149 225 Y CB -1.061 37.378 38.460 -0.036 0.000 0.976 225 Y HN 0.238 nan 8.280 nan 0.000 0.505 226 G N -0.497 108.381 108.800 0.128 0.000 2.421 226 G HA2 -0.273 3.688 3.960 0.001 0.000 0.216 226 G HA3 -0.273 3.688 3.960 0.001 0.000 0.216 226 G C 1.763 176.674 174.900 0.018 0.000 1.171 226 G CA 1.996 47.133 45.100 0.062 0.000 0.775 226 G HN 0.520 nan 8.290 nan 0.000 0.543 227 V N -0.687 119.252 119.914 0.041 0.000 2.407 227 V HA 0.071 4.191 4.120 0.001 0.000 0.248 227 V C 2.913 179.004 176.094 -0.006 0.000 1.055 227 V CA 1.999 64.318 62.300 0.032 0.000 1.049 227 V CB -1.032 30.871 31.823 0.134 0.000 0.662 227 V HN 0.417 nan 8.190 nan 0.000 0.455 228 A N 0.783 123.595 122.820 -0.013 0.000 1.902 228 A HA 0.069 4.390 4.320 0.001 0.000 0.217 228 A C 2.516 180.043 177.584 -0.095 0.000 1.181 228 A CA 2.403 54.407 52.037 -0.055 0.000 0.623 228 A CB -1.100 17.850 19.000 -0.083 0.000 0.818 228 A HN 1.014 nan 8.150 nan 0.000 0.443 229 A N -0.672 122.082 122.820 -0.110 0.000 1.930 229 A HA -0.184 4.137 4.320 0.001 0.000 0.217 229 A C 2.129 179.778 177.584 0.107 0.000 1.175 229 A CA 1.565 53.611 52.037 0.014 0.000 0.627 229 A CB -0.523 18.509 19.000 0.052 0.000 0.815 229 A HN 0.666 nan 8.150 nan 0.000 0.443 230 Q N -0.251 119.553 119.800 0.006 0.000 2.020 230 Q HA -0.105 4.235 4.340 0.001 0.000 0.202 230 Q C 2.110 178.051 176.000 -0.099 0.000 0.982 230 Q CA 1.500 57.267 55.803 -0.059 0.000 0.838 230 Q CB -0.412 28.225 28.738 -0.168 0.000 0.899 230 Q HN 0.673 nan 8.270 nan 0.000 0.423 231 L N 0.351 121.511 121.223 -0.105 0.000 2.079 231 L HA -0.220 4.121 4.340 0.001 0.000 0.210 231 L C 2.522 179.370 176.870 -0.038 0.000 1.081 231 L CA 1.079 55.873 54.840 -0.076 0.000 0.752 231 L CB -0.690 41.351 42.059 -0.030 0.000 0.896 231 L HN 0.230 nan 8.230 nan 0.000 0.433 232 A N -0.056 122.754 122.820 -0.017 0.000 1.929 232 A HA -0.060 4.261 4.320 0.001 0.000 0.216 232 A C 2.578 180.226 177.584 0.106 0.000 1.176 232 A CA 1.421 53.454 52.037 -0.007 0.000 0.628 232 A CB -0.583 18.322 19.000 -0.157 0.000 0.816 232 A HN 0.376 nan 8.150 nan 0.000 0.444 233 A N 0.781 123.682 122.820 0.134 0.000 1.851 233 A HA -0.288 4.033 4.320 0.001 0.000 0.216 233 A C 2.234 179.720 177.584 -0.163 0.000 1.195 233 A CA 2.042 53.995 52.037 -0.141 0.000 0.622 233 A CB -0.914 17.733 19.000 -0.589 0.000 0.831 233 A HN 0.761 nan 8.150 nan 0.000 0.444 234 Q N -1.143 118.580 119.800 -0.129 0.000 2.084 234 Q HA -0.297 4.044 4.340 0.001 0.000 0.202 234 Q C 2.079 178.052 176.000 -0.046 0.000 0.978 234 Q CA 1.771 57.520 55.803 -0.089 0.000 0.844 234 Q CB -0.456 28.233 28.738 -0.081 0.000 0.898 234 Q HN 0.672 nan 8.270 nan 0.000 0.426 235 Q N 1.322 121.106 119.800 -0.026 0.000 2.084 235 Q HA -0.102 4.239 4.340 0.001 0.000 0.202 235 Q C 1.831 177.831 176.000 0.001 0.000 0.978 235 Q CA 2.304 58.102 55.803 -0.009 0.000 0.844 235 Q CB -0.419 28.315 28.738 -0.007 0.000 0.898 235 Q HN 0.439 nan 8.270 nan 0.000 0.426 236 T N 0.617 115.183 114.554 0.020 0.000 2.977 236 T HA 0.046 4.396 4.350 0.001 0.000 0.271 236 T C 1.030 175.734 174.700 0.007 0.000 1.105 236 T CA 0.681 62.806 62.100 0.042 0.000 1.116 236 T CB -0.769 68.180 68.868 0.134 0.000 0.878 236 T HN 0.625 nan 8.240 nan 0.000 0.509 237 A N 2.072 124.880 122.820 -0.020 0.000 5.308 237 A HA -0.252 4.069 4.320 0.001 0.000 0.321 237 A C 0.500 178.066 177.584 -0.030 0.000 1.849 237 A CA 1.527 53.549 52.037 -0.025 0.000 0.713 237 A CB -1.394 17.600 19.000 -0.009 0.000 1.360 237 A HN 0.505 nan 8.150 nan 0.000 0.384 238 D N -0.060 120.331 120.400 -0.014 0.000 2.891 238 D HA 0.319 4.960 4.640 0.001 0.000 0.312 238 D C 0.828 177.128 176.300 -0.001 0.000 1.354 238 D CA 0.094 54.087 54.000 -0.012 0.000 0.838 238 D CB 0.427 41.222 40.800 -0.009 0.000 1.117 238 D HN 0.570 nan 8.370 nan 0.000 0.473 239 K N 0.572 120.976 120.400 0.007 0.000 2.116 239 K HA 0.234 4.555 4.320 0.001 0.000 0.203 239 K C 1.257 177.869 176.600 0.020 0.000 1.052 239 K CA 0.507 56.803 56.287 0.015 0.000 0.952 239 K CB 0.506 33.020 32.500 0.022 0.000 0.729 239 K HN 0.242 nan 8.250 nan 0.000 0.446 240 G N -0.141 108.676 108.800 0.028 0.000 2.347 240 G HA2 -0.080 3.880 3.960 0.001 0.000 0.477 240 G HA3 -0.080 3.880 3.960 0.001 0.000 0.477 240 G C -2.675 172.267 174.900 0.070 0.000 1.349 240 G CA -0.985 44.134 45.100 0.032 0.000 1.000 240 G HN -0.244 nan 8.290 nan 0.000 0.605 241 P HA -0.054 nan 4.420 nan 0.000 0.216 241 P C 2.108 179.478 177.300 0.118 0.000 1.153 241 P CA 2.462 65.624 63.100 0.103 0.000 0.858 241 P CB -0.043 31.686 31.700 0.049 0.000 0.789 242 G N -0.752 108.088 108.800 0.067 0.000 2.480 242 G HA2 -0.262 3.699 3.960 0.001 0.000 0.216 242 G HA3 -0.262 3.699 3.960 0.001 0.000 0.216 242 G C 1.709 176.644 174.900 0.058 0.000 1.200 242 G CA 1.213 46.341 45.100 0.048 0.000 0.782 242 G HN 0.198 nan 8.290 nan 0.000 0.554 243 S N 0.466 116.205 115.700 0.065 0.000 2.370 243 S HA -0.128 4.343 4.470 0.001 0.000 0.226 243 S C 1.922 176.565 174.600 0.071 0.000 1.033 243 S CA 1.290 59.524 58.200 0.056 0.000 1.011 243 S CB -0.423 62.809 63.200 0.054 0.000 0.852 243 S HN 0.391 nan 8.310 nan 0.000 0.457 244 F N 2.552 122.492 119.950 -0.015 0.000 2.126 244 F HA -0.191 4.337 4.527 0.001 0.000 0.299 244 F C 2.570 178.378 175.800 0.013 0.000 1.096 244 F CA 1.969 59.956 58.000 -0.022 0.000 1.255 244 F CB -0.723 38.257 39.000 -0.033 0.000 0.997 244 F HN 0.207 nan 8.300 nan 0.000 0.479 245 Q N 0.338 120.094 119.800 -0.074 0.000 2.030 245 Q HA -0.224 4.117 4.340 0.001 0.000 0.204 245 Q C 2.212 178.174 176.000 -0.065 0.000 0.986 245 Q CA 2.276 58.027 55.803 -0.087 0.000 0.843 245 Q CB -0.279 28.460 28.738 0.002 0.000 0.904 245 Q HN 0.432 nan 8.270 nan 0.000 0.420 246 I N 1.354 121.903 120.570 -0.036 0.000 2.226 246 I HA -0.223 3.948 4.170 0.001 0.000 0.245 246 I C 2.274 178.336 176.117 -0.090 0.000 1.100 246 I CA 1.304 62.589 61.300 -0.025 0.000 1.374 246 I CB -1.290 36.707 38.000 -0.005 0.000 1.057 246 I HN 0.293 nan 8.210 nan 0.000 0.413 247 E N 0.446 120.558 120.200 -0.147 0.000 2.153 247 E HA -0.190 4.161 4.350 0.001 0.000 0.194 247 E C 2.138 178.586 176.600 -0.255 0.000 0.988 247 E CA 0.711 57.011 56.400 -0.167 0.000 0.811 247 E CB -0.383 29.238 29.700 -0.131 0.000 0.746 247 E HN 0.327 nan 8.360 nan 0.000 0.466 248 L N 0.633 121.599 121.223 -0.428 0.000 2.027 248 L HA -0.120 4.221 4.340 0.001 0.000 0.206 248 L C 2.200 178.933 176.870 -0.228 0.000 1.074 248 L CA 1.415 56.005 54.840 -0.417 0.000 0.745 248 L CB -0.620 41.121 42.059 -0.529 0.000 0.898 248 L HN 0.073 nan 8.230 nan 0.000 0.433 249 L N -0.234 120.891 121.223 -0.163 0.000 2.079 249 L HA -0.238 4.102 4.340 0.001 0.000 0.210 249 L C 2.315 179.127 176.870 -0.096 0.000 1.081 249 L CA 1.168 55.930 54.840 -0.130 0.000 0.752 249 L CB -0.850 41.157 42.059 -0.087 0.000 0.896 249 L HN 0.401 nan 8.230 nan 0.000 0.433 250 N N -0.148 118.498 118.700 -0.090 0.000 2.106 250 N HA -0.125 4.615 4.740 0.001 0.000 0.188 250 N C 1.816 177.291 175.510 -0.059 0.000 1.029 250 N CA 0.983 53.995 53.050 -0.063 0.000 0.848 250 N CB -0.131 38.323 38.487 -0.055 0.000 1.007 250 N HN 0.167 nan 8.380 nan 0.000 0.423 251 K N 1.333 121.684 120.400 -0.081 0.000 2.057 251 K HA 0.009 4.330 4.320 0.001 0.000 0.207 251 K C 2.133 178.708 176.600 -0.041 0.000 1.049 251 K CA 0.458 56.709 56.287 -0.061 0.000 0.931 251 K CB -0.886 31.562 32.500 -0.087 0.000 0.714 251 K HN 0.243 nan 8.250 nan 0.000 0.440 252 L N 1.024 122.212 121.223 -0.059 0.000 2.263 252 L HA -0.193 4.147 4.340 0.001 0.000 0.216 252 L C 2.511 179.384 176.870 0.004 0.000 1.111 252 L CA 1.135 55.967 54.840 -0.014 0.000 0.773 252 L CB -0.305 41.743 42.059 -0.019 0.000 0.906 252 L HN 0.187 nan 8.230 nan 0.000 0.439 253 S N -1.225 114.467 115.700 -0.014 0.000 2.460 253 S HA -0.080 4.391 4.470 0.001 0.000 0.226 253 S C 1.947 176.546 174.600 -0.001 0.000 1.057 253 S CA 0.930 59.125 58.200 -0.009 0.000 0.948 253 S CB -0.010 63.179 63.200 -0.019 0.000 0.822 253 S HN 0.531 nan 8.310 nan 0.000 0.512 254 T N -0.217 114.335 114.554 -0.003 0.000 3.081 254 T HA 0.264 4.615 4.350 0.001 0.000 0.255 254 T C 0.719 175.432 174.700 0.022 0.000 1.113 254 T CA 0.131 62.235 62.100 0.006 0.000 1.082 254 T CB -0.449 68.421 68.868 0.003 0.000 0.939 254 T HN 0.183 nan 8.240 nan 0.000 0.506 255 V N 4.108 124.039 119.914 0.029 0.000 2.673 255 V HA 0.367 4.487 4.120 0.001 0.000 0.303 255 V C 0.672 176.798 176.094 0.053 0.000 1.046 255 V CA 0.362 62.694 62.300 0.054 0.000 1.126 255 V CB 0.570 32.432 31.823 0.065 0.000 0.934 255 V HN 0.789 nan 8.190 nan 0.000 0.487 256 T N 1.956 116.546 114.554 0.059 0.000 2.948 256 T HA 0.375 4.726 4.350 0.001 0.000 0.285 256 T C 0.920 175.648 174.700 0.046 0.000 1.019 256 T CA -0.023 62.102 62.100 0.041 0.000 1.013 256 T CB 1.428 70.313 68.868 0.028 0.000 1.117 256 T HN 0.753 nan 8.240 nan 0.000 0.533 257 E N -0.118 120.099 120.200 0.029 0.000 2.160 257 E HA -0.254 4.097 4.350 0.001 0.000 0.195 257 E C 1.956 178.568 176.600 0.020 0.000 0.991 257 E CA 1.344 57.761 56.400 0.027 0.000 0.810 257 E CB 0.011 29.716 29.700 0.010 0.000 0.742 257 E HN 0.796 nan 8.360 nan 0.000 0.466 258 Q N 0.302 120.106 119.800 0.006 0.000 2.049 258 Q HA -0.172 4.168 4.340 0.001 0.000 0.198 258 Q C 1.675 177.661 176.000 -0.024 0.000 0.971 258 Q CA 1.689 57.480 55.803 -0.020 0.000 0.833 258 Q CB 0.076 28.794 28.738 -0.033 0.000 0.896 258 Q HN 0.213 nan 8.270 nan 0.000 0.434 259 D N -0.092 120.325 120.400 0.028 0.000 2.172 259 D HA -0.175 4.466 4.640 0.001 0.000 0.196 259 D C 1.938 178.330 176.300 0.155 0.000 0.999 259 D CA 1.399 55.464 54.000 0.110 0.000 0.856 259 D CB -0.080 40.841 40.800 0.203 0.000 0.934 259 D HN 0.184 nan 8.370 nan 0.000 0.453 260 V N 0.791 120.775 119.914 0.118 0.000 2.270 260 V HA -0.252 3.869 4.120 0.001 0.000 0.245 260 V C 2.555 178.697 176.094 0.079 0.000 1.043 260 V CA 1.568 63.944 62.300 0.126 0.000 1.014 260 V CB -0.572 31.313 31.823 0.103 0.000 0.645 260 V HN 0.165 nan 8.190 nan 0.000 0.447 261 Q N 0.202 120.013 119.800 0.019 0.000 2.112 261 Q HA -0.285 4.056 4.340 0.001 0.000 0.206 261 Q C 2.110 178.072 176.000 -0.063 0.000 0.987 261 Q CA 2.222 58.013 55.803 -0.019 0.000 0.858 261 Q CB -0.151 28.563 28.738 -0.039 0.000 0.905 261 Q HN 0.915 nan 8.270 nan 0.000 0.420 262 E N -1.865 118.237 120.200 -0.163 0.000 2.474 262 E HA -0.074 4.277 4.350 0.001 0.000 0.195 262 E C 0.965 177.355 176.600 -0.349 0.000 1.039 262 E CA 0.001 56.198 56.400 -0.337 0.000 0.881 262 E CB 0.030 29.386 29.700 -0.573 0.000 0.970 262 E HN 0.425 nan 8.360 nan 0.000 0.486 263 W N 0.888 122.202 121.300 0.023 0.000 3.063 263 W HA 0.459 5.119 4.660 0.001 0.000 0.246 263 W C 0.643 177.184 176.519 0.037 0.000 1.145 263 W CA -0.277 57.086 57.345 0.030 0.000 1.510 263 W CB 0.579 30.057 29.460 0.031 0.000 0.904 263 W HN -0.039 nan 8.180 nan 0.000 0.679 264 A N 1.447 124.432 122.820 0.274 0.000 2.561 264 A HA 0.271 4.592 4.320 0.001 0.000 0.251 264 A C -0.014 177.664 177.584 0.156 0.000 1.062 264 A CA 0.804 52.946 52.037 0.176 0.000 0.761 264 A CB -0.158 18.909 19.000 0.113 0.000 0.986 264 A HN 0.060 nan 8.150 nan 0.000 0.510 265 T N 4.406 119.059 114.554 0.164 0.000 2.874 265 T HA 0.492 4.843 4.350 0.001 0.000 0.321 265 T C -0.211 174.612 174.700 0.205 0.000 1.075 265 T CA 0.141 62.350 62.100 0.182 0.000 0.966 265 T CB -0.199 68.801 68.868 0.221 0.000 1.001 265 T HN 0.456 nan 8.240 nan 0.000 0.476 266 I N 3.106 123.774 120.570 0.164 0.000 2.382 266 I HA 0.337 4.508 4.170 0.001 0.000 0.286 266 I C 0.097 176.346 176.117 0.220 0.000 1.002 266 I CA -0.646 60.763 61.300 0.182 0.000 1.135 266 I CB 1.651 39.714 38.000 0.103 0.000 1.288 266 I HN 0.457 nan 8.210 nan 0.000 0.448 267 E N 5.249 125.612 120.200 0.271 0.000 2.129 267 E HA 0.317 4.668 4.350 0.001 0.000 0.268 267 E C -0.544 176.120 176.600 0.106 0.000 0.900 267 E CA -1.010 55.502 56.400 0.187 0.000 0.755 267 E CB 1.898 31.711 29.700 0.189 0.000 1.117 267 E HN 0.268 nan 8.360 nan 0.000 0.410 268 R N 2.984 123.443 120.500 -0.068 0.000 2.288 268 R HA 0.104 4.444 4.340 0.001 0.000 0.330 268 R C -1.078 175.062 176.300 -0.266 0.000 1.069 268 R CA -0.232 55.567 56.100 -0.502 0.000 0.941 268 R CB 0.034 30.074 30.300 -0.433 0.000 0.998 268 R HN 0.242 nan 8.270 nan 0.000 0.452 269 V N 5.278 125.044 119.914 -0.246 0.000 2.521 269 V HA 0.111 4.232 4.120 0.001 0.000 0.286 269 V C 0.270 176.313 176.094 -0.086 0.000 1.034 269 V CA 0.138 62.378 62.300 -0.100 0.000 1.045 269 V CB 1.105 32.901 31.823 -0.046 0.000 0.974 269 V HN 0.808 nan 8.190 nan 0.000 0.480 270 T N 5.787 120.312 114.554 -0.047 0.000 2.733 270 T HA 0.584 4.934 4.350 0.001 0.000 0.294 270 T C 0.155 174.846 174.700 -0.015 0.000 0.956 270 T CA -0.206 61.877 62.100 -0.028 0.000 0.987 270 T CB 1.059 69.915 68.868 -0.020 0.000 0.920 270 T HN 0.459 nan 8.240 nan 0.000 0.470 271 V N 1.921 121.829 119.914 -0.010 0.000 4.306 271 V HA 0.662 4.782 4.120 0.001 0.000 0.303 271 V C 0.236 176.327 176.094 -0.006 0.000 1.454 271 V CA -1.023 61.273 62.300 -0.007 0.000 0.910 271 V CB 1.281 33.100 31.823 -0.007 0.000 1.241 271 V HN 0.839 nan 8.190 nan 0.000 0.466 272 S N 0.000 115.695 115.700 -0.008 0.000 2.498 272 S HA 0.000 4.471 4.470 0.001 0.000 0.327 272 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 272 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 272 S HN 0.000 nan 8.310 nan 0.000 0.517