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 3klz_1_E DATA FIRST_RESID 23 DATA SEQUENCE EGKAKKAAYK SFLLAISAGI QIGIAFVFYT VVTTGAHDMP YGVTKLLGGL DATA SEQUENCE AFSLGLILVV ITGGELFTSS VLILVAKASG KISWKELVRN WTVVYFGNLC DATA SEQUENCE GSIILVFIML ATRQFMEDGG QLGLNAMAIS QHKLHHTFLQ AFALGLMCNI DATA SEQUENCE LVCLAVWMTF SARSLTDKVM VLILPVAMFV SSGFEHCIAN MFQVPMAIGI DATA SEQUENCE KYFAPESFWA MTGANIAQYA DLNFVNFIVN NLIPVTLGNI VGGGVFVGMW DATA SEQUENCE YWLIYLK 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.619 176.600 0.031 0.000 1.382 23 E CA 0.000 56.413 56.400 0.022 0.000 0.976 23 E CB 0.000 29.711 29.700 0.018 0.000 0.812 24 G N 1.077 109.896 108.800 0.031 0.000 2.499 24 G HA2 -0.296 3.664 3.960 0.000 0.000 0.221 24 G HA3 -0.296 3.664 3.960 0.000 0.000 0.221 24 G C 1.259 176.188 174.900 0.049 0.000 1.109 24 G CA 1.453 46.578 45.100 0.042 0.000 0.749 24 G HN 0.363 nan 8.290 nan 0.000 0.568 25 K N 1.001 121.424 120.400 0.038 0.000 2.063 25 K HA 0.072 4.392 4.320 0.000 0.000 0.208 25 K C 2.676 179.305 176.600 0.049 0.000 1.048 25 K CA 1.522 57.832 56.287 0.038 0.000 0.928 25 K CB -0.524 31.992 32.500 0.026 0.000 0.713 25 K HN 0.196 nan 8.250 nan 0.000 0.442 26 A N 0.227 123.074 122.820 0.046 0.000 1.968 26 A HA -0.092 4.228 4.320 0.000 0.000 0.217 26 A C 2.019 179.643 177.584 0.066 0.000 1.169 26 A CA 1.433 53.498 52.037 0.046 0.000 0.638 26 A CB -0.378 18.641 19.000 0.032 0.000 0.812 26 A HN 0.316 nan 8.150 nan 0.000 0.446 27 K N -0.201 120.252 120.400 0.088 0.000 2.217 27 K HA -0.069 4.251 4.320 0.000 0.000 0.202 27 K C 1.989 178.747 176.600 0.263 0.000 1.051 27 K CA 1.280 57.658 56.287 0.151 0.000 0.952 27 K CB -0.102 32.498 32.500 0.167 0.000 0.736 27 K HN 0.417 nan 8.250 nan 0.000 0.453 28 K N -0.076 120.428 120.400 0.173 0.000 2.057 28 K HA -0.060 4.260 4.320 0.000 0.000 0.206 28 K C 1.924 178.626 176.600 0.169 0.000 1.050 28 K CA 1.091 57.477 56.287 0.165 0.000 0.935 28 K CB -0.027 32.524 32.500 0.084 0.000 0.715 28 K HN 0.165 nan 8.250 nan 0.000 0.439 29 A N 1.009 123.899 122.820 0.116 0.000 1.898 29 A HA -0.076 4.244 4.320 0.000 0.000 0.216 29 A C 2.283 179.926 177.584 0.098 0.000 1.181 29 A CA 1.680 53.772 52.037 0.091 0.000 0.620 29 A CB -0.737 18.298 19.000 0.059 0.000 0.819 29 A HN 0.393 nan 8.150 nan 0.000 0.442 30 A N -1.034 121.833 122.820 0.077 0.000 1.873 30 A HA -0.196 4.124 4.320 0.000 0.000 0.218 30 A C 2.096 179.694 177.584 0.024 0.000 1.193 30 A CA 1.861 53.903 52.037 0.008 0.000 0.629 30 A CB -0.982 17.959 19.000 -0.099 0.000 0.826 30 A HN 0.598 nan 8.150 nan 0.000 0.447 31 Y N -0.146 120.210 120.300 0.093 0.000 2.274 31 Y HA -0.166 4.385 4.550 0.000 0.000 0.290 31 Y C 2.438 178.440 175.900 0.171 0.000 1.145 31 Y CA 1.857 60.040 58.100 0.138 0.000 1.203 31 Y CB -0.156 38.356 38.460 0.086 0.000 0.984 31 Y HN 0.367 nan 8.280 nan 0.000 0.533 32 K N -0.120 120.431 120.400 0.252 0.000 1.985 32 K HA -0.179 4.141 4.320 0.000 0.000 0.210 32 K C 2.284 178.966 176.600 0.136 0.000 1.047 32 K CA 1.782 58.166 56.287 0.162 0.000 0.932 32 K CB -0.274 32.292 32.500 0.109 0.000 0.716 32 K HN 0.147 nan 8.250 nan 0.000 0.439 33 S N 0.754 116.528 115.700 0.124 0.000 2.359 33 S HA -0.200 4.270 4.470 0.000 0.000 0.223 33 S C 1.609 176.286 174.600 0.128 0.000 1.039 33 S CA 1.673 59.932 58.200 0.097 0.000 1.042 33 S CB -0.576 62.676 63.200 0.087 0.000 0.915 33 S HN 0.403 nan 8.310 nan 0.000 0.439 34 F N 2.155 122.122 119.950 0.028 0.000 2.120 34 F HA -0.126 4.401 4.527 0.000 0.000 0.300 34 F C 1.909 177.733 175.800 0.039 0.000 1.095 34 F CA 1.297 59.318 58.000 0.034 0.000 1.249 34 F CB -0.372 38.640 39.000 0.020 0.000 0.995 34 F HN 0.114 nan 8.300 nan 0.000 0.480 35 L N -0.511 120.768 121.223 0.093 0.000 2.056 35 L HA -0.217 4.123 4.340 0.000 0.000 0.207 35 L C 2.414 179.239 176.870 -0.075 0.000 1.078 35 L CA 1.168 56.000 54.840 -0.013 0.000 0.749 35 L CB -0.776 41.336 42.059 0.088 0.000 0.901 35 L HN 0.213 nan 8.230 nan 0.000 0.433 36 L N -0.605 120.601 121.223 -0.028 0.000 2.275 36 L HA -0.120 4.220 4.340 0.000 0.000 0.215 36 L C 2.724 179.552 176.870 -0.071 0.000 1.119 36 L CA 0.659 55.476 54.840 -0.037 0.000 0.790 36 L CB -0.547 41.508 42.059 -0.007 0.000 0.919 36 L HN 0.215 nan 8.230 nan 0.000 0.443 37 A N 0.470 123.226 122.820 -0.108 0.000 1.874 37 A HA -0.103 4.217 4.320 0.000 0.000 0.214 37 A C 2.182 179.648 177.584 -0.197 0.000 1.189 37 A CA 0.981 52.939 52.037 -0.132 0.000 0.615 37 A CB -0.474 18.452 19.000 -0.124 0.000 0.830 37 A HN 0.264 nan 8.150 nan 0.000 0.443 38 I N -0.350 120.022 120.570 -0.330 0.000 2.194 38 I HA -0.274 3.896 4.170 0.000 0.000 0.246 38 I C 2.851 178.867 176.117 -0.169 0.000 1.093 38 I CA 1.685 62.804 61.300 -0.302 0.000 1.355 38 I CB -0.259 37.518 38.000 -0.372 0.000 1.046 38 I HN 0.416 nan 8.210 nan 0.000 0.413 39 S N 0.318 115.937 115.700 -0.135 0.000 2.368 39 S HA -0.172 4.298 4.470 0.000 0.000 0.225 39 S C 2.204 176.753 174.600 -0.085 0.000 1.030 39 S CA 1.415 59.560 58.200 -0.093 0.000 0.999 39 S CB -0.204 62.954 63.200 -0.070 0.000 0.844 39 S HN 0.483 nan 8.310 nan 0.000 0.459 40 A N 0.868 123.642 122.820 -0.077 0.000 1.902 40 A HA 0.108 4.428 4.320 0.000 0.000 0.217 40 A C 2.363 179.910 177.584 -0.063 0.000 1.181 40 A CA 1.844 53.846 52.037 -0.059 0.000 0.623 40 A CB -1.678 17.303 19.000 -0.032 0.000 0.818 40 A HN 0.630 nan 8.150 nan 0.000 0.443 41 G N -0.007 108.754 108.800 -0.066 0.000 2.440 41 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 41 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 41 G C 1.514 176.372 174.900 -0.069 0.000 1.154 41 G CA 1.171 46.242 45.100 -0.048 0.000 0.767 41 G HN 0.489 nan 8.290 nan 0.000 0.552 42 I N 0.057 120.572 120.570 -0.092 0.000 2.315 42 I HA -0.173 3.997 4.170 0.000 0.000 0.248 42 I C 2.992 179.008 176.117 -0.170 0.000 1.117 42 I CA 1.042 62.270 61.300 -0.120 0.000 1.404 42 I CB -0.170 37.772 38.000 -0.096 0.000 1.071 42 I HN 0.240 nan 8.210 nan 0.000 0.419 43 Q N 0.143 119.856 119.800 -0.145 0.000 2.123 43 Q HA -0.116 4.224 4.340 0.000 0.000 0.199 43 Q C 2.224 178.091 176.000 -0.222 0.000 0.966 43 Q CA 1.121 56.826 55.803 -0.163 0.000 0.845 43 Q CB 0.163 28.829 28.738 -0.120 0.000 0.907 43 Q HN 0.407 nan 8.270 nan 0.000 0.439 44 I N 0.080 120.531 120.570 -0.199 0.000 2.546 44 I HA -0.083 4.087 4.170 0.000 0.000 0.255 44 I C 2.181 178.126 176.117 -0.287 0.000 1.163 44 I CA 1.159 62.310 61.300 -0.247 0.000 1.457 44 I CB -1.427 36.491 38.000 -0.137 0.000 1.092 44 I HN 0.220 nan 8.210 nan 0.000 0.434 45 G N 1.097 109.719 108.800 -0.297 0.000 2.408 45 G HA2 -0.175 3.785 3.960 0.000 0.000 0.217 45 G HA3 -0.175 3.785 3.960 0.000 0.000 0.217 45 G C 1.838 176.292 174.900 -0.742 0.000 1.150 45 G CA 0.273 44.985 45.100 -0.647 0.000 0.776 45 G HN 0.306 nan 8.290 nan 0.000 0.542 46 I N 1.401 121.682 120.570 -0.482 0.000 2.264 46 I HA -0.238 3.932 4.170 0.000 0.000 0.248 46 I C 3.262 179.207 176.117 -0.286 0.000 1.111 46 I CA 0.977 62.069 61.300 -0.345 0.000 1.382 46 I CB -0.108 37.738 38.000 -0.257 0.000 1.060 46 I HN 0.258 nan 8.210 nan 0.000 0.418 47 A N 0.273 122.829 122.820 -0.439 0.000 1.940 47 A HA -0.239 4.081 4.320 0.000 0.000 0.219 47 A C 2.105 179.365 177.584 -0.539 0.000 1.176 47 A CA 1.584 53.197 52.037 -0.706 0.000 0.631 47 A CB -0.836 17.233 19.000 -1.552 0.000 0.814 47 A HN 0.360 nan 8.150 nan 0.000 0.446 48 F N -0.239 119.510 119.950 -0.336 0.000 2.259 48 F HA -0.056 4.471 4.527 0.000 0.000 0.298 48 F C 2.412 178.336 175.800 0.207 0.000 1.088 48 F CA 0.814 58.885 58.000 0.120 0.000 1.358 48 F CB -0.331 38.847 39.000 0.296 0.000 1.040 48 F HN 0.026 nan 8.300 nan 0.000 0.505 49 V N -0.528 119.526 119.914 0.233 0.000 2.295 49 V HA -0.309 3.811 4.120 0.000 0.000 0.246 49 V C 2.315 178.580 176.094 0.286 0.000 1.049 49 V CA 1.628 64.064 62.300 0.227 0.000 1.024 49 V CB -0.824 31.027 31.823 0.046 0.000 0.648 49 V HN 0.231 nan 8.190 nan 0.000 0.447 50 F N 0.212 120.181 119.950 0.031 0.000 2.095 50 F HA -0.226 4.301 4.527 0.000 0.000 0.298 50 F C 2.431 178.289 175.800 0.097 0.000 1.104 50 F CA 1.822 59.833 58.000 0.017 0.000 1.232 50 F CB -1.086 37.877 39.000 -0.061 0.000 0.987 50 F HN 0.310 nan 8.300 nan 0.000 0.475 51 Y N 0.989 121.386 120.300 0.162 0.000 2.128 51 Y HA -0.286 4.264 4.550 0.000 0.000 0.284 51 Y C 2.492 178.486 175.900 0.156 0.000 1.154 51 Y CA 2.771 60.934 58.100 0.104 0.000 1.149 51 Y CB -0.865 37.741 38.460 0.244 0.000 0.976 51 Y HN 0.039 nan 8.280 nan 0.000 0.505 52 T N -0.226 114.618 114.554 0.482 0.000 2.708 52 T HA -0.203 4.147 4.350 0.000 0.000 0.266 52 T C 2.064 176.852 174.700 0.146 0.000 1.037 52 T CA 1.763 64.063 62.100 0.333 0.000 1.146 52 T CB -0.879 68.203 68.868 0.357 0.000 0.865 52 T HN 0.216 nan 8.240 nan 0.000 0.435 53 V N 1.180 121.192 119.914 0.163 0.000 2.252 53 V HA -0.178 3.942 4.120 0.000 0.000 0.249 53 V C 2.684 178.801 176.094 0.038 0.000 1.056 53 V CA 1.551 63.919 62.300 0.115 0.000 1.022 53 V CB -0.743 31.179 31.823 0.166 0.000 0.641 53 V HN 0.303 nan 8.190 nan 0.000 0.445 54 V N 0.747 120.657 119.914 -0.007 0.000 2.469 54 V HA -0.213 3.907 4.120 0.000 0.000 0.251 54 V C 2.401 178.383 176.094 -0.186 0.000 1.064 54 V CA 2.417 64.645 62.300 -0.121 0.000 1.066 54 V CB -0.872 30.794 31.823 -0.262 0.000 0.667 54 V HN 0.853 nan 8.190 nan 0.000 0.461 55 T N -3.891 110.513 114.554 -0.249 0.000 3.144 55 T HA 0.065 4.416 4.350 0.000 0.000 0.249 55 T C 0.690 175.331 174.700 -0.097 0.000 1.089 55 T CA 0.069 62.021 62.100 -0.246 0.000 0.989 55 T CB -0.346 68.275 68.868 -0.413 0.000 0.992 55 T HN 0.350 nan 8.240 nan 0.000 0.540 56 T N 2.219 116.750 114.554 -0.039 0.000 2.851 56 T HA 0.485 4.835 4.350 0.000 0.000 0.298 56 T C 1.361 176.076 174.700 0.024 0.000 0.977 56 T CA 0.526 62.639 62.100 0.021 0.000 1.126 56 T CB 0.580 69.474 68.868 0.044 0.000 0.916 56 T HN 0.656 nan 8.240 nan 0.000 0.529 57 G N 2.047 110.903 108.800 0.092 0.000 2.143 57 G HA2 -0.188 3.772 3.960 0.000 0.000 0.248 57 G HA3 -0.188 3.772 3.960 0.000 0.000 0.248 57 G C 0.661 175.512 174.900 -0.081 0.000 0.991 57 G CA 0.117 45.295 45.100 0.131 0.000 0.689 57 G HN 1.062 nan 8.290 nan 0.000 0.522 58 A N 0.687 123.466 122.820 -0.068 0.000 2.379 58 A HA 0.430 4.750 4.320 0.000 0.000 0.236 58 A C 1.809 179.281 177.584 -0.187 0.000 1.272 58 A CA 1.091 53.023 52.037 -0.174 0.000 0.886 58 A CB -0.575 18.348 19.000 -0.128 0.000 0.962 58 A HN 0.928 nan 8.150 nan 0.000 0.504 59 H N -0.013 119.050 119.070 -0.011 0.000 2.357 59 H HA -0.169 4.387 4.556 0.000 0.000 0.296 59 H C 0.203 175.536 175.328 0.009 0.000 1.108 59 H CA 1.603 57.655 56.048 0.006 0.000 1.273 59 H CB -0.396 29.373 29.762 0.011 0.000 1.367 59 H HN 0.386 nan 8.280 nan 0.000 0.498 60 D N 0.409 120.643 120.400 -0.277 0.000 2.349 60 D HA 0.110 4.750 4.640 0.000 0.000 0.215 60 D C 0.915 177.159 176.300 -0.094 0.000 1.016 60 D CA 0.049 53.982 54.000 -0.111 0.000 0.870 60 D CB 0.233 40.962 40.800 -0.119 0.000 0.917 60 D HN 0.350 nan 8.370 nan 0.000 0.524 61 M N 1.247 120.772 119.600 -0.125 0.000 2.241 61 M HA 0.194 4.675 4.480 0.000 0.000 0.335 61 M C -2.145 174.134 176.300 -0.035 0.000 1.122 61 M CA -1.410 53.839 55.300 -0.085 0.000 1.164 61 M CB 0.514 33.048 32.600 -0.110 0.000 1.459 61 M HN -0.331 nan 8.290 nan 0.000 0.461 62 P HA -0.065 nan 4.420 nan 0.000 0.265 62 P C -0.064 177.258 177.300 0.037 0.000 1.193 62 P CA 0.186 63.301 63.100 0.025 0.000 0.765 62 P CB 0.225 31.934 31.700 0.014 0.000 0.823 63 Y N 3.891 124.174 120.300 -0.030 0.000 2.030 63 Y HA -0.338 4.212 4.550 0.000 0.000 0.272 63 Y C 2.377 178.253 175.900 -0.039 0.000 1.185 63 Y CA 2.828 60.910 58.100 -0.029 0.000 1.120 63 Y CB -1.018 37.431 38.460 -0.018 0.000 0.955 63 Y HN 0.487 nan 8.280 nan 0.000 0.495 64 G N -0.989 107.863 108.800 0.088 0.000 2.402 64 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 64 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 64 G C 1.691 176.527 174.900 -0.108 0.000 1.162 64 G CA 1.309 46.402 45.100 -0.013 0.000 0.777 64 G HN 0.405 nan 8.290 nan 0.000 0.539 65 V N 1.165 121.031 119.914 -0.080 0.000 2.332 65 V HA -0.208 3.912 4.120 0.000 0.000 0.248 65 V C 3.156 179.160 176.094 -0.150 0.000 1.055 65 V CA 2.396 64.637 62.300 -0.098 0.000 1.038 65 V CB -1.042 30.737 31.823 -0.074 0.000 0.651 65 V HN 0.393 nan 8.190 nan 0.000 0.450 66 T N -0.343 114.101 114.554 -0.183 0.000 2.674 66 T HA -0.178 4.172 4.350 0.000 0.000 0.265 66 T C 2.025 176.557 174.700 -0.280 0.000 1.039 66 T CA 1.261 63.223 62.100 -0.229 0.000 1.150 66 T CB -0.254 68.478 68.868 -0.226 0.000 0.864 66 T HN 0.298 nan 8.240 nan 0.000 0.427 67 K N 1.135 121.342 120.400 -0.321 0.000 2.032 67 K HA -0.018 4.302 4.320 0.000 0.000 0.209 67 K C 2.256 178.742 176.600 -0.190 0.000 1.048 67 K CA 0.882 57.011 56.287 -0.263 0.000 0.927 67 K CB -1.153 31.143 32.500 -0.341 0.000 0.712 67 K HN 0.246 nan 8.250 nan 0.000 0.441 68 L N 1.425 122.539 121.223 -0.181 0.000 2.013 68 L HA -0.161 4.179 4.340 0.000 0.000 0.212 68 L C 2.176 178.950 176.870 -0.161 0.000 1.073 68 L CA 1.527 56.277 54.840 -0.149 0.000 0.753 68 L CB -0.584 41.404 42.059 -0.117 0.000 0.890 68 L HN 0.105 nan 8.230 nan 0.000 0.432 69 L N -0.859 120.254 121.223 -0.183 0.000 2.046 69 L HA -0.144 4.197 4.340 0.000 0.000 0.208 69 L C 2.548 179.257 176.870 -0.268 0.000 1.077 69 L CA 1.301 56.016 54.840 -0.207 0.000 0.747 69 L CB -1.486 40.451 42.059 -0.204 0.000 0.896 69 L HN 0.491 nan 8.230 nan 0.000 0.432 70 G N -0.198 108.407 108.800 -0.324 0.000 2.459 70 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 70 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 70 G C 1.589 176.476 174.900 -0.022 0.000 1.183 70 G CA 0.774 45.636 45.100 -0.398 0.000 0.776 70 G HN 0.482 nan 8.290 nan 0.000 0.552 71 G N 0.789 109.563 108.800 -0.043 0.000 2.440 71 G HA2 -0.173 3.788 3.960 0.000 0.000 0.218 71 G HA3 -0.173 3.788 3.960 0.000 0.000 0.218 71 G C 1.838 176.665 174.900 -0.122 0.000 1.154 71 G CA 0.854 45.873 45.100 -0.135 0.000 0.767 71 G HN 0.426 nan 8.290 nan 0.000 0.552 72 L N 0.569 121.708 121.223 -0.140 0.000 2.046 72 L HA -0.044 4.296 4.340 0.000 0.000 0.208 72 L C 3.416 180.186 176.870 -0.167 0.000 1.077 72 L CA 1.048 55.809 54.840 -0.132 0.000 0.747 72 L CB -0.406 41.574 42.059 -0.132 0.000 0.896 72 L HN 0.305 nan 8.230 nan 0.000 0.432 73 A N -0.498 122.131 122.820 -0.319 0.000 1.933 73 A HA -0.257 4.063 4.320 0.000 0.000 0.218 73 A C 2.137 179.549 177.584 -0.287 0.000 1.175 73 A CA 1.331 52.977 52.037 -0.651 0.000 0.628 73 A CB -0.816 17.342 19.000 -1.404 0.000 0.814 73 A HN 0.402 nan 8.150 nan 0.000 0.444 74 F N 1.810 121.602 119.950 -0.263 0.000 2.365 74 F HA -0.140 4.387 4.527 0.000 0.000 0.300 74 F C 2.600 178.310 175.800 -0.151 0.000 1.090 74 F CA 1.439 59.322 58.000 -0.196 0.000 1.408 74 F CB -0.107 38.700 39.000 -0.321 0.000 1.060 74 F HN 0.337 nan 8.300 nan 0.000 0.534 75 S N 0.013 115.756 115.700 0.072 0.000 2.442 75 S HA -0.221 4.249 4.470 0.000 0.000 0.236 75 S C 2.056 176.665 174.600 0.014 0.000 1.007 75 S CA 1.104 59.338 58.200 0.056 0.000 0.965 75 S CB -1.045 62.167 63.200 0.020 0.000 0.773 75 S HN 0.432 nan 8.310 nan 0.000 0.504 76 L N 2.821 124.048 121.223 0.007 0.000 2.051 76 L HA 0.020 4.360 4.340 0.000 0.000 0.214 76 L C 2.381 179.206 176.870 -0.077 0.000 1.076 76 L CA 2.111 56.953 54.840 0.003 0.000 0.758 76 L CB -1.451 40.664 42.059 0.093 0.000 0.890 76 L HN 0.362 nan 8.230 nan 0.000 0.433 77 G N -0.544 108.146 108.800 -0.183 0.000 2.459 77 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 77 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 77 G C 1.547 176.383 174.900 -0.107 0.000 1.183 77 G CA 0.988 45.948 45.100 -0.235 0.000 0.776 77 G HN 0.406 nan 8.290 nan 0.000 0.552 78 L N 0.802 122.008 121.223 -0.030 0.000 2.109 78 L HA 0.191 4.531 4.340 0.000 0.000 0.207 78 L C 2.721 179.591 176.870 -0.000 0.000 1.086 78 L CA 0.967 55.818 54.840 0.018 0.000 0.760 78 L CB -0.429 41.684 42.059 0.090 0.000 0.910 78 L HN 0.275 nan 8.230 nan 0.000 0.437 79 I N -1.190 119.376 120.570 -0.006 0.000 2.163 79 I HA -0.374 3.796 4.170 0.000 0.000 0.243 79 I C 2.385 178.488 176.117 -0.022 0.000 1.085 79 I CA 1.469 62.763 61.300 -0.010 0.000 1.347 79 I CB -0.402 37.594 38.000 -0.006 0.000 1.044 79 I HN 0.233 nan 8.210 nan 0.000 0.408 80 L N -0.032 121.167 121.223 -0.039 0.000 2.012 80 L HA -0.237 4.103 4.340 0.000 0.000 0.210 80 L C 2.615 179.462 176.870 -0.038 0.000 1.073 80 L CA 1.286 56.097 54.840 -0.047 0.000 0.748 80 L CB -0.658 41.357 42.059 -0.073 0.000 0.891 80 L HN 0.105 nan 8.230 nan 0.000 0.431 81 V N -0.835 119.057 119.914 -0.037 0.000 2.343 81 V HA -0.237 3.883 4.120 0.000 0.000 0.247 81 V C 2.358 178.447 176.094 -0.009 0.000 1.051 81 V CA 1.516 63.802 62.300 -0.024 0.000 1.036 81 V CB -0.183 31.630 31.823 -0.016 0.000 0.654 81 V HN 0.200 nan 8.190 nan 0.000 0.451 82 V N -0.210 119.702 119.914 -0.004 0.000 2.307 82 V HA -0.200 3.920 4.120 0.000 0.000 0.245 82 V C 2.131 178.229 176.094 0.006 0.000 1.045 82 V CA 2.079 64.382 62.300 0.005 0.000 1.024 82 V CB -0.415 31.407 31.823 -0.003 0.000 0.651 82 V HN 0.432 nan 8.190 nan 0.000 0.449 83 I N 1.008 121.576 120.570 -0.003 0.000 2.353 83 I HA -0.157 4.013 4.170 0.000 0.000 0.248 83 I C 2.450 178.563 176.117 -0.007 0.000 1.119 83 I CA 1.852 63.150 61.300 -0.004 0.000 1.417 83 I CB -0.593 37.402 38.000 -0.009 0.000 1.078 83 I HN 0.481 nan 8.210 nan 0.000 0.421 84 T N -1.769 112.777 114.554 -0.013 0.000 3.148 84 T HA 0.198 4.548 4.350 0.000 0.000 0.253 84 T C 1.475 176.170 174.700 -0.010 0.000 1.134 84 T CA 0.392 62.483 62.100 -0.015 0.000 1.051 84 T CB 0.037 68.890 68.868 -0.025 0.000 0.959 84 T HN 0.515 nan 8.240 nan 0.000 0.525 85 G N 0.904 109.702 108.800 -0.003 0.000 2.246 85 G HA2 -0.027 3.933 3.960 0.000 0.000 0.273 85 G HA3 -0.027 3.933 3.960 0.000 0.000 0.273 85 G C 0.340 175.238 174.900 -0.003 0.000 1.055 85 G CA -0.252 44.850 45.100 0.003 0.000 0.851 85 G HN 0.999 nan 8.290 nan 0.000 0.500 86 G N -0.843 107.951 108.800 -0.010 0.000 2.539 86 G HA2 0.536 4.496 3.960 0.000 0.000 0.258 86 G HA3 0.536 4.496 3.960 0.000 0.000 0.258 86 G C -0.071 174.821 174.900 -0.012 0.000 1.202 86 G CA -0.491 44.599 45.100 -0.018 0.000 0.851 86 G HN 0.445 nan 8.290 nan 0.000 0.556 87 E N 0.084 120.271 120.200 -0.020 0.000 2.092 87 E HA 0.274 4.624 4.350 0.000 0.000 0.271 87 E C -1.159 175.430 176.600 -0.018 0.000 0.919 87 E CA -0.606 55.779 56.400 -0.026 0.000 0.760 87 E CB 1.989 31.668 29.700 -0.035 0.000 1.106 87 E HN 0.174 nan 8.360 nan 0.000 0.408 88 L N 4.985 126.212 121.223 0.007 0.000 2.305 88 L HA 0.281 4.622 4.340 0.000 0.000 0.284 88 L C 0.206 177.163 176.870 0.146 0.000 1.013 88 L CA -0.129 54.762 54.840 0.085 0.000 0.819 88 L CB 0.542 42.669 42.059 0.113 0.000 1.227 88 L HN 0.701 nan 8.230 nan 0.000 0.417 89 F N 1.713 121.666 119.950 0.005 0.000 2.577 89 F HA -0.370 4.157 4.527 0.000 0.000 0.674 89 F C 0.681 176.334 175.800 -0.243 0.000 0.487 89 F CA 2.319 60.322 58.000 0.006 0.000 0.689 89 F CB -1.646 37.381 39.000 0.046 0.000 1.596 89 F HN 0.663 nan 8.300 nan 0.000 0.261 90 T N 0.432 114.577 114.554 -0.682 0.000 2.927 90 T HA 0.685 5.035 4.350 0.000 0.000 0.281 90 T C 0.293 174.489 174.700 -0.840 0.000 0.998 90 T CA -0.058 61.284 62.100 -1.263 0.000 1.019 90 T CB 1.603 69.960 68.868 -0.851 0.000 1.061 90 T HN 0.568 nan 8.240 nan 0.000 0.518 91 S N 1.845 116.951 115.700 -0.991 0.000 2.579 91 S HA 0.361 4.831 4.470 0.000 0.000 0.275 91 S C 0.789 175.259 174.600 -0.217 0.000 1.345 91 S CA -0.726 57.229 58.200 -0.409 0.000 1.031 91 S CB 0.326 63.406 63.200 -0.200 0.000 0.892 91 S HN 1.046 nan 8.310 nan 0.000 0.529 92 S N 1.103 116.739 115.700 -0.106 0.000 2.563 92 S HA 0.008 4.478 4.470 0.000 0.000 0.284 92 S C 1.553 176.137 174.600 -0.027 0.000 1.331 92 S CA -0.299 57.872 58.200 -0.048 0.000 1.047 92 S CB 0.380 63.564 63.200 -0.027 0.000 0.859 92 S HN 0.966 nan 8.310 nan 0.000 0.514 93 V N 1.759 121.669 119.914 -0.006 0.000 2.688 93 V HA -0.108 4.012 4.120 0.000 0.000 0.256 93 V C 1.831 177.905 176.094 -0.033 0.000 1.084 93 V CA 1.298 63.591 62.300 -0.012 0.000 1.103 93 V CB -1.047 30.753 31.823 -0.037 0.000 0.688 93 V HN 0.830 nan 8.190 nan 0.000 0.480 94 L N -0.336 120.864 121.223 -0.037 0.000 2.109 94 L HA 0.001 4.342 4.340 0.000 0.000 0.207 94 L C 2.609 179.471 176.870 -0.014 0.000 1.086 94 L CA 1.932 56.753 54.840 -0.032 0.000 0.760 94 L CB -0.636 41.404 42.059 -0.031 0.000 0.910 94 L HN 0.319 nan 8.230 nan 0.000 0.437 95 I N -0.442 120.124 120.570 -0.006 0.000 2.315 95 I HA -0.264 3.907 4.170 0.000 0.000 0.248 95 I C 2.473 178.599 176.117 0.015 0.000 1.117 95 I CA 0.817 62.120 61.300 0.006 0.000 1.404 95 I CB -0.975 37.035 38.000 0.015 0.000 1.071 95 I HN 0.205 nan 8.210 nan 0.000 0.419 96 L N 0.512 121.753 121.223 0.030 0.000 2.131 96 L HA -0.143 4.197 4.340 0.000 0.000 0.210 96 L C 2.574 179.461 176.870 0.028 0.000 1.092 96 L CA 1.443 56.315 54.840 0.054 0.000 0.759 96 L CB -1.375 40.731 42.059 0.078 0.000 0.903 96 L HN 0.250 nan 8.230 nan 0.000 0.435 97 V N -3.929 115.994 119.914 0.015 0.000 3.129 97 V HA 0.163 4.283 4.120 0.000 0.000 0.259 97 V C 2.313 178.407 176.094 0.000 0.000 1.116 97 V CA 0.889 63.204 62.300 0.024 0.000 1.127 97 V CB -0.847 30.988 31.823 0.021 0.000 0.742 97 V HN 0.214 nan 8.190 nan 0.000 0.474 98 A N 0.453 123.262 122.820 -0.018 0.000 1.854 98 A HA -0.049 4.271 4.320 0.000 0.000 0.214 98 A C 2.340 179.880 177.584 -0.074 0.000 1.192 98 A CA 1.728 53.744 52.037 -0.035 0.000 0.611 98 A CB -0.591 18.392 19.000 -0.029 0.000 0.832 98 A HN 0.415 nan 8.150 nan 0.000 0.442 99 K N -0.295 120.037 120.400 -0.113 0.000 2.097 99 K HA -0.108 4.212 4.320 0.000 0.000 0.206 99 K C 2.240 178.711 176.600 -0.215 0.000 1.049 99 K CA 1.162 57.307 56.287 -0.237 0.000 0.933 99 K CB -0.334 31.952 32.500 -0.356 0.000 0.717 99 K HN 0.431 nan 8.250 nan 0.000 0.442 100 A N 1.175 123.932 122.820 -0.105 0.000 1.933 100 A HA -0.157 4.163 4.320 0.000 0.000 0.218 100 A C 2.131 179.701 177.584 -0.023 0.000 1.175 100 A CA 2.271 54.287 52.037 -0.035 0.000 0.628 100 A CB -0.484 18.555 19.000 0.064 0.000 0.814 100 A HN 0.450 nan 8.150 nan 0.000 0.444 101 S N -2.325 113.361 115.700 -0.023 0.000 2.461 101 S HA 0.351 4.821 4.470 0.000 0.000 0.228 101 S C 1.505 176.084 174.600 -0.035 0.000 1.005 101 S CA 1.172 59.364 58.200 -0.013 0.000 0.942 101 S CB -0.112 63.085 63.200 -0.005 0.000 0.776 101 S HN 1.891 nan 8.310 nan 0.000 0.514 102 G N 2.029 110.786 108.800 -0.072 0.000 2.179 102 G HA2 -0.303 3.657 3.960 0.000 0.000 0.220 102 G HA3 -0.303 3.657 3.960 0.000 0.000 0.220 102 G C 0.773 175.628 174.900 -0.075 0.000 0.990 102 G CA 0.389 45.438 45.100 -0.085 0.000 0.646 102 G HN 0.722 nan 8.290 nan 0.000 0.517 103 K N 0.478 120.841 120.400 -0.062 0.000 2.057 103 K HA 0.244 4.564 4.320 0.000 0.000 0.206 103 K C 1.564 178.132 176.600 -0.053 0.000 1.050 103 K CA 1.208 57.468 56.287 -0.045 0.000 0.935 103 K CB -0.066 32.416 32.500 -0.030 0.000 0.715 103 K HN 0.930 nan 8.250 nan 0.000 0.439 104 I N -0.376 120.147 120.570 -0.078 0.000 2.822 104 I HA 0.368 4.538 4.170 0.000 0.000 0.312 104 I C -0.293 175.737 176.117 -0.146 0.000 1.011 104 I CA -1.142 60.108 61.300 -0.082 0.000 1.105 104 I CB 2.038 40.000 38.000 -0.063 0.000 1.291 104 I HN 0.186 nan 8.210 nan 0.000 0.474 105 S N 2.073 117.703 115.700 -0.117 0.000 2.747 105 S HA 0.393 4.863 4.470 0.000 0.000 0.300 105 S C 0.288 174.801 174.600 -0.144 0.000 1.121 105 S CA -0.727 57.380 58.200 -0.154 0.000 0.995 105 S CB 1.009 64.194 63.200 -0.026 0.000 1.113 105 S HN 0.896 nan 8.310 nan 0.000 0.547 106 W N 0.723 122.020 121.300 -0.006 0.000 2.338 106 W HA -0.017 4.643 4.660 0.000 0.000 0.304 106 W C 2.600 179.109 176.519 -0.017 0.000 1.212 106 W CA 1.169 58.501 57.345 -0.021 0.000 1.264 106 W CB -0.124 29.312 29.460 -0.040 0.000 1.142 106 W HN 0.760 nan 8.180 nan 0.000 0.512 107 K N 1.004 121.527 120.400 0.205 0.000 2.074 107 K HA -0.256 4.064 4.320 0.000 0.000 0.209 107 K C 1.593 178.247 176.600 0.089 0.000 1.048 107 K CA 2.057 58.413 56.287 0.115 0.000 0.926 107 K CB -0.200 32.346 32.500 0.076 0.000 0.713 107 K HN 0.259 nan 8.250 nan 0.000 0.444 108 E N 0.737 120.977 120.200 0.066 0.000 2.046 108 E HA -0.153 4.197 4.350 0.000 0.000 0.190 108 E C 2.092 178.741 176.600 0.082 0.000 0.982 108 E CA 0.507 56.938 56.400 0.051 0.000 0.800 108 E CB -0.139 29.570 29.700 0.015 0.000 0.756 108 E HN 0.198 nan 8.360 nan 0.000 0.449 109 L N 1.493 122.764 121.223 0.080 0.000 1.963 109 L HA -0.217 4.123 4.340 0.000 0.000 0.220 109 L C 2.443 179.459 176.870 0.243 0.000 1.076 109 L CA 1.735 56.665 54.840 0.150 0.000 0.772 109 L CB -0.794 41.328 42.059 0.104 0.000 0.892 109 L HN 0.075 nan 8.230 nan 0.000 0.435 110 V N 0.364 120.393 119.914 0.192 0.000 2.317 110 V HA -0.329 3.792 4.120 0.000 0.000 0.251 110 V C 2.787 178.983 176.094 0.170 0.000 1.065 110 V CA 2.109 64.490 62.300 0.133 0.000 1.049 110 V CB -0.817 31.041 31.823 0.059 0.000 0.651 110 V HN 0.507 nan 8.190 nan 0.000 0.450 111 R N 1.466 122.045 120.500 0.132 0.000 2.080 111 R HA -0.200 4.140 4.340 0.000 0.000 0.236 111 R C 2.060 178.445 176.300 0.143 0.000 1.137 111 R CA 2.429 58.593 56.100 0.107 0.000 0.943 111 R CB -1.315 29.025 30.300 0.067 0.000 0.846 111 R HN 0.593 nan 8.270 nan 0.000 0.431 112 N N 0.091 118.885 118.700 0.156 0.000 2.120 112 N HA -0.199 4.541 4.740 0.000 0.000 0.188 112 N C 1.568 177.193 175.510 0.191 0.000 1.024 112 N CA 1.650 54.788 53.050 0.146 0.000 0.852 112 N CB -0.575 37.981 38.487 0.115 0.000 1.003 112 N HN 0.403 nan 8.380 nan 0.000 0.424 113 W N 1.224 122.546 121.300 0.037 0.000 2.318 113 W HA -0.193 4.467 4.660 0.000 0.000 0.313 113 W C 1.660 178.233 176.519 0.089 0.000 1.221 113 W CA 2.037 59.394 57.345 0.020 0.000 1.266 113 W CB -0.759 28.686 29.460 -0.025 0.000 1.150 113 W HN 0.148 nan 8.180 nan 0.000 0.496 114 T N 0.578 115.342 114.554 0.350 0.000 2.746 114 T HA -0.181 4.169 4.350 0.000 0.000 0.267 114 T C 1.830 176.727 174.700 0.329 0.000 1.039 114 T CA 1.778 64.052 62.100 0.291 0.000 1.142 114 T CB -0.675 68.296 68.868 0.173 0.000 0.866 114 T HN -0.076 nan 8.240 nan 0.000 0.444 115 V N 1.130 121.205 119.914 0.267 0.000 2.343 115 V HA -0.140 3.980 4.120 0.000 0.000 0.247 115 V C 2.625 178.937 176.094 0.364 0.000 1.051 115 V CA 1.255 63.756 62.300 0.335 0.000 1.036 115 V CB -0.669 31.287 31.823 0.221 0.000 0.654 115 V HN 0.313 nan 8.190 nan 0.000 0.451 116 V N -1.072 118.972 119.914 0.216 0.000 2.237 116 V HA -0.297 3.823 4.120 0.000 0.000 0.245 116 V C 2.188 178.393 176.094 0.184 0.000 1.046 116 V CA 2.442 64.811 62.300 0.116 0.000 1.007 116 V CB -0.820 30.972 31.823 -0.052 0.000 0.638 116 V HN 0.572 nan 8.190 nan 0.000 0.445 117 Y N 0.024 120.404 120.300 0.132 0.000 2.102 117 Y HA -0.344 4.206 4.550 0.000 0.000 0.280 117 Y C 2.305 178.367 175.900 0.271 0.000 1.178 117 Y CA 2.343 60.580 58.100 0.228 0.000 1.146 117 Y CB -0.494 38.142 38.460 0.293 0.000 0.968 117 Y HN 0.269 nan 8.280 nan 0.000 0.504 118 F N 0.157 120.290 119.950 0.305 0.000 2.146 118 F HA 0.016 4.543 4.527 0.000 0.000 0.298 118 F C 2.332 178.238 175.800 0.176 0.000 1.096 118 F CA 1.561 59.713 58.000 0.252 0.000 1.275 118 F CB -0.967 38.221 39.000 0.312 0.000 1.008 118 F HN 0.024 nan 8.300 nan 0.000 0.480 119 G N 0.385 109.194 108.800 0.015 0.000 2.446 119 G HA2 -0.330 3.630 3.960 0.000 0.000 0.217 119 G HA3 -0.330 3.630 3.960 0.000 0.000 0.217 119 G C 1.591 176.286 174.900 -0.340 0.000 1.168 119 G CA 0.989 45.810 45.100 -0.464 0.000 0.771 119 G HN 0.329 nan 8.290 nan 0.000 0.551 120 N N 0.335 118.940 118.700 -0.158 0.000 2.061 120 N HA -0.129 4.611 4.740 0.000 0.000 0.193 120 N C 2.046 177.482 175.510 -0.123 0.000 1.030 120 N CA 1.231 54.214 53.050 -0.112 0.000 0.856 120 N CB -0.594 37.865 38.487 -0.047 0.000 1.023 120 N HN 0.306 nan 8.380 nan 0.000 0.424 121 L N 0.955 122.083 121.223 -0.157 0.000 1.994 121 L HA -0.130 4.211 4.340 0.000 0.000 0.208 121 L C 2.229 179.029 176.870 -0.116 0.000 1.071 121 L CA 1.605 56.384 54.840 -0.102 0.000 0.745 121 L CB -1.041 40.993 42.059 -0.042 0.000 0.892 121 L HN 0.173 nan 8.230 nan 0.000 0.431 122 C N 0.303 119.432 119.300 -0.286 0.000 2.398 122 C HA -0.158 4.302 4.460 0.000 0.000 0.276 122 C C 2.804 177.718 174.990 -0.126 0.000 1.222 122 C CA 0.880 59.746 59.018 -0.253 0.000 1.746 122 C CB -2.070 25.408 27.740 -0.436 0.000 2.039 122 C HN 0.792 nan 8.230 nan 0.000 0.470 123 G N 0.178 108.883 108.800 -0.159 0.000 2.418 123 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 123 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 123 G C 1.767 176.669 174.900 0.003 0.000 1.158 123 G CA 1.266 46.312 45.100 -0.089 0.000 0.771 123 G HN 0.574 nan 8.290 nan 0.000 0.545 124 S N 0.536 116.258 115.700 0.037 0.000 2.383 124 S HA -0.083 4.387 4.470 0.000 0.000 0.229 124 S C 2.229 176.949 174.600 0.200 0.000 1.030 124 S CA 0.880 59.178 58.200 0.162 0.000 1.002 124 S CB -0.108 63.200 63.200 0.180 0.000 0.829 124 S HN 0.234 nan 8.310 nan 0.000 0.467 125 I N 1.514 122.159 120.570 0.124 0.000 2.286 125 I HA -0.025 4.145 4.170 0.000 0.000 0.245 125 I C 2.159 178.428 176.117 0.255 0.000 1.104 125 I CA 0.734 62.118 61.300 0.140 0.000 1.397 125 I CB -1.324 36.783 38.000 0.178 0.000 1.072 125 I HN 0.256 nan 8.210 nan 0.000 0.417 126 I N 0.502 121.203 120.570 0.220 0.000 2.113 126 I HA -0.349 3.821 4.170 0.000 0.000 0.242 126 I C 2.576 178.822 176.117 0.215 0.000 1.064 126 I CA 1.450 62.882 61.300 0.220 0.000 1.320 126 I CB -0.390 37.665 38.000 0.091 0.000 1.028 126 I HN 0.202 nan 8.210 nan 0.000 0.406 127 L N 0.328 121.653 121.223 0.169 0.000 2.083 127 L HA -0.142 4.198 4.340 0.000 0.000 0.209 127 L C 2.372 179.411 176.870 0.282 0.000 1.083 127 L CA 1.574 56.518 54.840 0.174 0.000 0.752 127 L CB -0.402 41.701 42.059 0.074 0.000 0.899 127 L HN -0.024 nan 8.230 nan 0.000 0.433 128 V N -0.429 119.640 119.914 0.258 0.000 2.282 128 V HA -0.338 3.782 4.120 0.000 0.000 0.249 128 V C 2.335 178.382 176.094 -0.078 0.000 1.057 128 V CA 2.328 64.625 62.300 -0.005 0.000 1.032 128 V CB -0.831 30.798 31.823 -0.323 0.000 0.645 128 V HN 0.354 nan 8.190 nan 0.000 0.447 129 F N -0.350 119.641 119.950 0.068 0.000 2.134 129 F HA -0.112 4.415 4.527 0.000 0.000 0.299 129 F C 2.186 177.992 175.800 0.009 0.000 1.097 129 F CA 1.574 59.586 58.000 0.020 0.000 1.264 129 F CB -0.630 38.379 39.000 0.015 0.000 1.001 129 F HN 0.068 nan 8.300 nan 0.000 0.479 130 I N -0.801 119.891 120.570 0.205 0.000 2.179 130 I HA -0.317 3.853 4.170 0.000 0.000 0.242 130 I C 2.354 178.525 176.117 0.090 0.000 1.088 130 I CA 1.041 62.410 61.300 0.114 0.000 1.357 130 I CB -0.428 37.623 38.000 0.084 0.000 1.051 130 I HN 0.091 nan 8.210 nan 0.000 0.409 131 M N 0.143 119.814 119.600 0.119 0.000 2.213 131 M HA -0.143 4.337 4.480 0.000 0.000 0.263 131 M C 2.379 178.752 176.300 0.121 0.000 1.062 131 M CA 1.682 57.057 55.300 0.126 0.000 1.105 131 M CB -1.015 31.719 32.600 0.223 0.000 1.385 131 M HN 0.283 nan 8.290 nan 0.000 0.417 132 L N -0.380 120.900 121.223 0.095 0.000 2.056 132 L HA -0.119 4.221 4.340 0.000 0.000 0.207 132 L C 2.689 179.613 176.870 0.090 0.000 1.078 132 L CA 1.031 55.942 54.840 0.118 0.000 0.749 132 L CB -0.817 41.216 42.059 -0.043 0.000 0.901 132 L HN 0.249 nan 8.230 nan 0.000 0.433 133 A N 0.060 122.897 122.820 0.029 0.000 1.972 133 A HA -0.225 4.095 4.320 0.000 0.000 0.219 133 A C 2.400 179.970 177.584 -0.022 0.000 1.169 133 A CA 2.148 54.183 52.037 -0.003 0.000 0.635 133 A CB -0.959 18.045 19.000 0.006 0.000 0.810 133 A HN 0.540 nan 8.150 nan 0.000 0.446 134 T N -3.741 110.805 114.554 -0.014 0.000 2.962 134 T HA -0.091 4.259 4.350 0.000 0.000 0.270 134 T C 1.023 175.642 174.700 -0.135 0.000 1.088 134 T CA 0.918 62.987 62.100 -0.052 0.000 1.127 134 T CB -0.424 68.426 68.868 -0.029 0.000 0.883 134 T HN 0.608 nan 8.240 nan 0.000 0.493 135 R N 0.215 120.595 120.500 -0.201 0.000 3.875 135 R HA -0.248 4.092 4.340 0.000 0.000 0.321 135 R C 1.411 177.324 176.300 -0.644 0.000 1.196 135 R CA 0.894 56.625 56.100 -0.615 0.000 0.868 135 R CB -2.202 27.804 30.300 -0.490 0.000 1.333 135 R HN 0.635 nan 8.270 nan 0.000 0.522 136 Q N 0.799 120.434 119.800 -0.276 0.000 2.197 136 Q HA -0.230 4.111 4.340 0.000 0.000 0.207 136 Q C 1.755 177.682 176.000 -0.121 0.000 0.984 136 Q CA 2.293 58.012 55.803 -0.140 0.000 0.869 136 Q CB -0.179 28.553 28.738 -0.010 0.000 0.906 136 Q HN 0.648 nan 8.270 nan 0.000 0.426 137 F N -1.011 118.940 119.950 0.003 0.000 2.287 137 F HA -0.197 4.330 4.527 0.000 0.000 0.301 137 F C 1.677 177.541 175.800 0.107 0.000 1.069 137 F CA 0.700 58.710 58.000 0.017 0.000 1.372 137 F CB -0.578 38.362 39.000 -0.100 0.000 1.056 137 F HN 0.056 nan 8.300 nan 0.000 0.523 138 M N 0.332 119.770 119.600 -0.270 0.000 2.476 138 M HA 0.016 4.496 4.480 0.000 0.000 0.262 138 M C 0.592 176.882 176.300 -0.016 0.000 1.079 138 M CA 0.595 55.865 55.300 -0.049 0.000 1.104 138 M CB -1.038 31.435 32.600 -0.212 0.000 1.409 138 M HN 0.101 nan 8.290 nan 0.000 0.467 139 E N 1.585 121.765 120.200 -0.033 0.000 2.467 139 E HA -0.083 4.267 4.350 0.000 0.000 0.264 139 E C 0.199 176.800 176.600 0.001 0.000 1.020 139 E CA 0.463 56.852 56.400 -0.018 0.000 0.945 139 E CB 0.088 29.783 29.700 -0.009 0.000 0.942 139 E HN 0.181 nan 8.360 nan 0.000 0.449 140 D N 1.068 121.462 120.400 -0.010 0.000 2.699 140 D HA -0.190 4.450 4.640 0.000 0.000 0.239 140 D C 0.659 176.941 176.300 -0.031 0.000 1.136 140 D CA 1.751 55.745 54.000 -0.009 0.000 0.668 140 D CB -1.252 39.554 40.800 0.010 0.000 1.060 140 D HN 0.796 nan 8.370 nan 0.000 0.429 141 G N -0.810 107.962 108.800 -0.046 0.000 2.168 141 G HA2 0.015 3.975 3.960 0.000 0.000 0.257 141 G HA3 0.015 3.975 3.960 0.000 0.000 0.257 141 G C 1.504 176.314 174.900 -0.151 0.000 0.997 141 G CA 0.884 45.936 45.100 -0.079 0.000 0.708 141 G HN 1.793 nan 8.290 nan 0.000 0.520 142 G N -1.806 106.927 108.800 -0.112 0.000 2.175 142 G HA2 -0.282 3.678 3.960 0.000 0.000 0.244 142 G HA3 -0.282 3.678 3.960 0.000 0.000 0.244 142 G C 1.116 175.926 174.900 -0.150 0.000 0.982 142 G CA 1.189 46.175 45.100 -0.190 0.000 0.641 142 G HN 0.799 nan 8.290 nan 0.000 0.527 143 Q N -0.197 119.553 119.800 -0.085 0.000 2.170 143 Q HA 0.046 4.386 4.340 0.000 0.000 0.203 143 Q C 2.706 178.736 176.000 0.051 0.000 0.976 143 Q CA 1.491 57.277 55.803 -0.028 0.000 0.858 143 Q CB -0.190 28.542 28.738 -0.009 0.000 0.907 143 Q HN 0.720 nan 8.270 nan 0.000 0.433 144 L N 0.005 121.276 121.223 0.079 0.000 2.046 144 L HA -0.116 4.224 4.340 0.000 0.000 0.208 144 L C 2.096 179.067 176.870 0.168 0.000 1.077 144 L CA 1.667 56.576 54.840 0.116 0.000 0.747 144 L CB -0.623 41.499 42.059 0.106 0.000 0.896 144 L HN 0.264 nan 8.230 nan 0.000 0.432 145 G N -0.316 108.646 108.800 0.269 0.000 2.402 145 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 145 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 145 G C 1.548 176.580 174.900 0.219 0.000 1.162 145 G CA 0.825 46.117 45.100 0.320 0.000 0.777 145 G HN 0.344 nan 8.290 nan 0.000 0.539 146 L N 0.462 121.818 121.223 0.222 0.000 2.042 146 L HA -0.142 4.198 4.340 0.000 0.000 0.210 146 L C 2.756 179.711 176.870 0.141 0.000 1.076 146 L CA 1.449 56.379 54.840 0.150 0.000 0.749 146 L CB -0.454 41.652 42.059 0.078 0.000 0.893 146 L HN 0.259 nan 8.230 nan 0.000 0.432 147 N N 0.356 119.130 118.700 0.123 0.000 2.104 147 N HA -0.186 4.554 4.740 0.000 0.000 0.190 147 N C 1.744 177.330 175.510 0.125 0.000 1.024 147 N CA 1.763 54.888 53.050 0.125 0.000 0.853 147 N CB -0.064 38.491 38.487 0.113 0.000 1.008 147 N HN 0.294 nan 8.380 nan 0.000 0.424 148 A N 0.495 123.377 122.820 0.103 0.000 1.902 148 A HA -0.102 4.218 4.320 0.000 0.000 0.217 148 A C 2.343 179.924 177.584 -0.004 0.000 1.181 148 A CA 1.573 53.641 52.037 0.051 0.000 0.623 148 A CB -0.563 18.452 19.000 0.025 0.000 0.818 148 A HN 0.409 nan 8.150 nan 0.000 0.443 149 M N -0.609 118.990 119.600 -0.002 0.000 2.117 149 M HA -0.129 4.351 4.480 0.000 0.000 0.262 149 M C 2.534 178.918 176.300 0.139 0.000 1.065 149 M CA 1.389 56.693 55.300 0.006 0.000 1.114 149 M CB -0.447 32.089 32.600 -0.108 0.000 1.361 149 M HN 0.486 nan 8.290 nan 0.000 0.408 150 A N 0.699 123.633 122.820 0.191 0.000 1.898 150 A HA -0.118 4.202 4.320 0.000 0.000 0.216 150 A C 2.068 179.754 177.584 0.169 0.000 1.181 150 A CA 1.334 53.496 52.037 0.209 0.000 0.620 150 A CB -0.844 18.272 19.000 0.194 0.000 0.819 150 A HN 0.431 nan 8.150 nan 0.000 0.442 151 I N -0.025 120.624 120.570 0.133 0.000 2.163 151 I HA -0.262 3.908 4.170 0.000 0.000 0.243 151 I C 2.608 178.764 176.117 0.065 0.000 1.085 151 I CA 1.703 63.077 61.300 0.123 0.000 1.347 151 I CB -0.229 37.842 38.000 0.118 0.000 1.044 151 I HN 0.242 nan 8.210 nan 0.000 0.408 152 S N -0.247 115.434 115.700 -0.030 0.000 2.406 152 S HA -0.175 4.295 4.470 0.000 0.000 0.228 152 S C 1.901 176.473 174.600 -0.046 0.000 1.020 152 S CA 0.926 59.064 58.200 -0.103 0.000 0.965 152 S CB -0.195 62.877 63.200 -0.214 0.000 0.798 152 S HN 0.450 nan 8.310 nan 0.000 0.488 153 Q N 0.282 120.107 119.800 0.042 0.000 2.079 153 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 153 Q C 2.021 178.062 176.000 0.068 0.000 0.974 153 Q CA 1.134 56.977 55.803 0.066 0.000 0.840 153 Q CB -0.250 28.600 28.738 0.187 0.000 0.898 153 Q HN 0.644 nan 8.270 nan 0.000 0.430 154 H N 0.813 119.916 119.070 0.054 0.000 2.518 154 H HA -0.033 4.523 4.556 0.000 0.000 0.289 154 H C 1.033 176.318 175.328 -0.071 0.000 1.051 154 H CA 0.932 57.016 56.048 0.061 0.000 1.280 154 H CB 0.427 30.259 29.762 0.117 0.000 1.380 154 H HN 0.103 nan 8.280 nan 0.000 0.566 155 K N 0.253 120.593 120.400 -0.099 0.000 2.426 155 K HA 0.093 4.413 4.320 0.000 0.000 0.193 155 K C 1.455 177.851 176.600 -0.340 0.000 1.028 155 K CA 0.041 56.228 56.287 -0.166 0.000 1.047 155 K CB 0.624 33.142 32.500 0.031 0.000 0.821 155 K HN 0.289 nan 8.250 nan 0.000 0.513 156 L N 0.255 121.213 121.223 -0.442 0.000 2.640 156 L HA 0.095 4.435 4.340 0.000 0.000 0.230 156 L C 0.580 177.053 176.870 -0.662 0.000 1.123 156 L CA 0.099 54.641 54.840 -0.498 0.000 0.900 156 L CB 0.186 41.953 42.059 -0.486 0.000 1.146 156 L HN 0.221 nan 8.230 nan 0.000 0.484 157 H N -1.543 117.338 119.070 -0.314 0.000 2.510 157 H HA 0.292 4.848 4.556 0.000 0.000 0.266 157 H C -0.120 175.109 175.328 -0.165 0.000 1.146 157 H CA -0.361 55.571 56.048 -0.194 0.000 0.993 157 H CB 0.197 29.877 29.762 -0.137 0.000 1.727 157 H HN 0.161 nan 8.280 nan 0.000 0.590 158 H N 1.450 120.540 119.070 0.032 0.000 2.562 158 H HA 0.088 4.644 4.556 0.000 0.000 0.352 158 H C 1.100 176.469 175.328 0.069 0.000 1.125 158 H CA -0.096 55.972 56.048 0.034 0.000 1.379 158 H CB 1.039 30.804 29.762 0.005 0.000 1.464 158 H HN 0.222 nan 8.280 nan 0.000 0.563 159 T N -0.956 113.727 114.554 0.215 0.000 2.855 159 T HA -0.058 4.292 4.350 0.000 0.000 0.314 159 T C 1.420 176.251 174.700 0.219 0.000 1.077 159 T CA -0.488 61.727 62.100 0.191 0.000 1.095 159 T CB 0.435 69.396 68.868 0.155 0.000 0.987 159 T HN 0.460 nan 8.240 nan 0.000 0.546 160 F N 1.766 121.768 119.950 0.086 0.000 2.126 160 F HA -0.027 4.500 4.527 0.000 0.000 0.299 160 F C 1.984 177.843 175.800 0.097 0.000 1.096 160 F CA 1.516 59.565 58.000 0.082 0.000 1.255 160 F CB -0.522 38.502 39.000 0.039 0.000 0.997 160 F HN 0.544 nan 8.300 nan 0.000 0.479 161 L N 0.541 121.973 121.223 0.348 0.000 2.083 161 L HA -0.199 4.141 4.340 0.000 0.000 0.209 161 L C 2.382 179.359 176.870 0.178 0.000 1.083 161 L CA 2.116 57.105 54.840 0.248 0.000 0.752 161 L CB -1.219 40.936 42.059 0.161 0.000 0.899 161 L HN 0.427 nan 8.230 nan 0.000 0.433 162 Q N -0.734 119.135 119.800 0.115 0.000 2.016 162 Q HA -0.170 4.170 4.340 0.000 0.000 0.200 162 Q C 2.175 178.124 176.000 -0.085 0.000 0.978 162 Q CA 1.728 57.546 55.803 0.025 0.000 0.833 162 Q CB -0.235 28.528 28.738 0.040 0.000 0.895 162 Q HN 0.615 nan 8.270 nan 0.000 0.427 163 A N 0.397 123.173 122.820 -0.073 0.000 1.902 163 A HA -0.201 4.119 4.320 0.000 0.000 0.217 163 A C 1.890 179.401 177.584 -0.122 0.000 1.181 163 A CA 1.376 53.337 52.037 -0.126 0.000 0.623 163 A CB -1.064 17.913 19.000 -0.039 0.000 0.818 163 A HN 0.645 nan 8.150 nan 0.000 0.443 164 F N 1.055 120.861 119.950 -0.240 0.000 2.095 164 F HA -0.134 4.393 4.527 0.000 0.000 0.298 164 F C 2.483 178.203 175.800 -0.133 0.000 1.104 164 F CA 1.550 59.437 58.000 -0.188 0.000 1.232 164 F CB -0.387 38.544 39.000 -0.116 0.000 0.987 164 F HN 0.241 nan 8.300 nan 0.000 0.475 165 A N 0.383 123.183 122.820 -0.033 0.000 1.969 165 A HA -0.097 4.223 4.320 0.000 0.000 0.218 165 A C 2.270 179.679 177.584 -0.292 0.000 1.169 165 A CA 1.636 53.582 52.037 -0.151 0.000 0.635 165 A CB -1.081 17.916 19.000 -0.006 0.000 0.810 165 A HN 0.525 nan 8.150 nan 0.000 0.445 166 L N -0.960 120.123 121.223 -0.234 0.000 2.109 166 L HA -0.064 4.276 4.340 0.000 0.000 0.207 166 L C 2.817 179.525 176.870 -0.271 0.000 1.086 166 L CA 0.955 55.671 54.840 -0.207 0.000 0.760 166 L CB -0.652 41.336 42.059 -0.119 0.000 0.910 166 L HN 0.483 nan 8.230 nan 0.000 0.437 167 G N 0.145 108.765 108.800 -0.299 0.000 2.418 167 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 167 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 167 G C 1.536 176.176 174.900 -0.433 0.000 1.158 167 G CA 0.698 45.593 45.100 -0.342 0.000 0.771 167 G HN 0.207 nan 8.290 nan 0.000 0.545 168 L N 0.455 121.354 121.223 -0.540 0.000 1.989 168 L HA -0.003 4.338 4.340 0.000 0.000 0.211 168 L C 2.601 179.216 176.870 -0.424 0.000 1.071 168 L CA 1.786 56.331 54.840 -0.492 0.000 0.749 168 L CB -0.590 41.125 42.059 -0.573 0.000 0.890 168 L HN 0.094 nan 8.230 nan 0.000 0.431 169 M N -0.952 118.308 119.600 -0.566 0.000 2.159 169 M HA -0.229 4.251 4.480 0.000 0.000 0.263 169 M C 2.631 178.556 176.300 -0.626 0.000 1.063 169 M CA 1.778 56.602 55.300 -0.795 0.000 1.110 169 M CB -2.087 29.498 32.600 -1.692 0.000 1.374 169 M HN 0.640 nan 8.290 nan 0.000 0.411 170 C N 0.915 119.914 119.300 -0.501 0.000 2.413 170 C HA -0.197 4.263 4.460 0.000 0.000 0.277 170 C C 2.543 177.274 174.990 -0.431 0.000 1.228 170 C CA 1.545 60.333 59.018 -0.384 0.000 1.731 170 C CB -1.319 26.184 27.740 -0.396 0.000 2.042 170 C HN 0.635 nan 8.230 nan 0.000 0.468 171 N N -0.427 118.057 118.700 -0.360 0.000 2.409 171 N HA 0.005 4.745 4.740 0.000 0.000 0.179 171 N C 1.702 177.101 175.510 -0.185 0.000 1.032 171 N CA 0.772 53.663 53.050 -0.265 0.000 0.898 171 N CB -0.099 38.272 38.487 -0.194 0.000 0.971 171 N HN 0.595 nan 8.380 nan 0.000 0.441 172 I N 1.018 121.493 120.570 -0.160 0.000 2.179 172 I HA -0.273 3.897 4.170 0.000 0.000 0.242 172 I C 2.056 178.132 176.117 -0.068 0.000 1.088 172 I CA 0.806 62.062 61.300 -0.074 0.000 1.357 172 I CB -0.098 37.874 38.000 -0.046 0.000 1.051 172 I HN 0.242 nan 8.210 nan 0.000 0.409 173 L N 0.082 121.274 121.223 -0.050 0.000 2.046 173 L HA -0.167 4.173 4.340 0.000 0.000 0.208 173 L C 2.585 179.443 176.870 -0.019 0.000 1.077 173 L CA 1.650 56.512 54.840 0.036 0.000 0.747 173 L CB -0.953 41.222 42.059 0.194 0.000 0.896 173 L HN 0.146 nan 8.230 nan 0.000 0.432 174 V N -1.020 118.822 119.914 -0.119 0.000 2.358 174 V HA -0.282 3.838 4.120 0.000 0.000 0.246 174 V C 2.700 178.701 176.094 -0.154 0.000 1.047 174 V CA 1.476 63.720 62.300 -0.093 0.000 1.035 174 V CB -0.473 31.289 31.823 -0.101 0.000 0.658 174 V HN 0.478 nan 8.190 nan 0.000 0.452 175 C N -0.270 118.863 119.300 -0.278 0.000 2.425 175 C HA -0.122 4.338 4.460 0.000 0.000 0.277 175 C C 2.663 177.284 174.990 -0.615 0.000 1.280 175 C CA 0.836 59.511 59.018 -0.572 0.000 1.744 175 C CB -1.118 26.059 27.740 -0.939 0.000 1.989 175 C HN 0.518 nan 8.230 nan 0.000 0.491 176 L N 0.814 121.832 121.223 -0.342 0.000 2.046 176 L HA -0.147 4.193 4.340 0.000 0.000 0.208 176 L C 2.858 179.738 176.870 0.017 0.000 1.077 176 L CA 1.571 56.386 54.840 -0.041 0.000 0.747 176 L CB -0.674 41.436 42.059 0.084 0.000 0.896 176 L HN 0.347 nan 8.230 nan 0.000 0.432 177 A N -0.400 122.404 122.820 -0.027 0.000 1.855 177 A HA -0.149 4.171 4.320 0.000 0.000 0.215 177 A C 2.282 179.810 177.584 -0.094 0.000 1.191 177 A CA 1.790 53.819 52.037 -0.012 0.000 0.613 177 A CB -0.861 18.154 19.000 0.026 0.000 0.829 177 A HN 0.179 nan 8.150 nan 0.000 0.442 178 V N -1.276 118.536 119.914 -0.169 0.000 2.407 178 V HA -0.262 3.858 4.120 0.000 0.000 0.248 178 V C 2.251 177.937 176.094 -0.680 0.000 1.055 178 V CA 1.680 63.777 62.300 -0.338 0.000 1.049 178 V CB -0.994 30.664 31.823 -0.275 0.000 0.662 178 V HN 0.818 nan 8.190 nan 0.000 0.455 179 W N 0.226 121.140 121.300 -0.643 0.000 2.342 179 W HA -0.206 4.454 4.660 0.000 0.000 0.297 179 W C 2.382 178.712 176.519 -0.315 0.000 1.213 179 W CA 1.874 58.885 57.345 -0.556 0.000 1.251 179 W CB -0.198 29.254 29.460 -0.012 0.000 1.136 179 W HN 0.265 nan 8.180 nan 0.000 0.526 180 M N 0.381 119.951 119.600 -0.050 0.000 2.117 180 M HA -0.222 4.258 4.480 0.000 0.000 0.262 180 M C 2.241 178.470 176.300 -0.117 0.000 1.065 180 M CA 2.606 57.892 55.300 -0.022 0.000 1.114 180 M CB -1.137 31.490 32.600 0.045 0.000 1.361 180 M HN -0.030 nan 8.290 nan 0.000 0.408 181 T N -0.845 113.593 114.554 -0.194 0.000 2.849 181 T HA -0.163 4.187 4.350 0.000 0.000 0.270 181 T C 1.408 176.086 174.700 -0.037 0.000 1.066 181 T CA 1.093 63.119 62.100 -0.123 0.000 1.130 181 T CB -0.714 68.080 68.868 -0.124 0.000 0.864 181 T HN 0.157 nan 8.240 nan 0.000 0.481 182 F N 2.245 122.076 119.950 -0.198 0.000 2.307 182 F HA 0.071 4.598 4.527 0.000 0.000 0.301 182 F C 2.592 178.274 175.800 -0.197 0.000 1.076 182 F CA 0.112 57.950 58.000 -0.269 0.000 1.383 182 F CB -1.046 37.632 39.000 -0.537 0.000 1.055 182 F HN 0.228 nan 8.300 nan 0.000 0.526 183 S N -0.877 114.832 115.700 0.015 0.000 2.556 183 S HA 0.395 4.865 4.470 0.000 0.000 0.216 183 S C 0.964 175.575 174.600 0.018 0.000 0.970 183 S CA 0.008 58.215 58.200 0.013 0.000 0.912 183 S CB -0.330 62.883 63.200 0.021 0.000 0.790 183 S HN 0.186 nan 8.310 nan 0.000 0.504 184 A N 1.675 124.506 122.820 0.018 0.000 2.425 184 A HA 0.349 4.669 4.320 0.000 0.000 0.249 184 A C 0.912 178.505 177.584 0.015 0.000 1.084 184 A CA -0.226 51.820 52.037 0.015 0.000 0.781 184 A CB 0.269 19.276 19.000 0.011 0.000 1.019 184 A HN 0.457 nan 8.150 nan 0.000 0.490 185 R N 0.734 121.241 120.500 0.012 0.000 2.397 185 R HA 0.205 4.545 4.340 0.000 0.000 0.241 185 R C -0.104 176.201 176.300 0.008 0.000 0.914 185 R CA 0.755 56.861 56.100 0.010 0.000 1.071 185 R CB 0.103 30.410 30.300 0.011 0.000 1.116 185 R HN 0.864 nan 8.270 nan 0.000 0.524 186 S N -1.878 113.827 115.700 0.008 0.000 2.643 186 S HA 0.203 4.673 4.470 0.000 0.000 0.266 186 S C 0.338 174.941 174.600 0.005 0.000 1.130 186 S CA -0.939 57.265 58.200 0.005 0.000 0.817 186 S CB 0.573 63.776 63.200 0.005 0.000 1.107 186 S HN -0.018 nan 8.310 nan 0.000 0.471 187 L N 0.617 121.842 121.223 0.003 0.000 2.156 187 L HA -0.015 4.325 4.340 0.000 0.000 0.208 187 L C 2.647 179.518 176.870 0.002 0.000 1.095 187 L CA 1.578 56.419 54.840 0.002 0.000 0.770 187 L CB -1.141 40.917 42.059 -0.001 0.000 0.914 187 L HN 0.859 nan 8.230 nan 0.000 0.439 188 T N -0.756 113.799 114.554 0.002 0.000 2.720 188 T HA -0.196 4.154 4.350 0.000 0.000 0.268 188 T C 1.418 176.121 174.700 0.005 0.000 1.037 188 T CA 1.619 63.721 62.100 0.003 0.000 1.144 188 T CB -0.253 68.617 68.868 0.004 0.000 0.864 188 T HN 0.279 nan 8.240 nan 0.000 0.444 189 D N 0.802 121.206 120.400 0.006 0.000 2.123 189 D HA -0.056 4.584 4.640 0.000 0.000 0.196 189 D C 2.233 178.537 176.300 0.006 0.000 0.992 189 D CA 1.083 55.087 54.000 0.008 0.000 0.833 189 D CB -0.075 40.731 40.800 0.010 0.000 0.954 189 D HN 0.377 nan 8.370 nan 0.000 0.455 190 K N -0.076 120.325 120.400 0.003 0.000 2.031 190 K HA -0.024 4.296 4.320 0.000 0.000 0.205 190 K C 2.175 178.775 176.600 -0.000 0.000 1.049 190 K CA 0.504 56.790 56.287 -0.002 0.000 0.939 190 K CB -0.078 32.420 32.500 -0.002 0.000 0.717 190 K HN 0.001 nan 8.250 nan 0.000 0.438 191 V N 1.874 121.789 119.914 0.002 0.000 2.255 191 V HA -0.301 3.819 4.120 0.000 0.000 0.247 191 V C 2.396 178.494 176.094 0.007 0.000 1.051 191 V CA 1.630 63.932 62.300 0.004 0.000 1.018 191 V CB -0.418 31.407 31.823 0.004 0.000 0.641 191 V HN 0.350 nan 8.190 nan 0.000 0.445 192 M N 0.347 119.951 119.600 0.007 0.000 2.149 192 M HA -0.125 4.355 4.480 0.000 0.000 0.261 192 M C 2.268 178.576 176.300 0.013 0.000 1.064 192 M CA 2.038 57.344 55.300 0.010 0.000 1.102 192 M CB -1.237 31.370 32.600 0.011 0.000 1.369 192 M HN 0.558 nan 8.290 nan 0.000 0.408 193 V N -3.407 116.515 119.914 0.014 0.000 3.354 193 V HA 0.004 4.124 4.120 0.000 0.000 0.258 193 V C 1.996 178.102 176.094 0.021 0.000 1.159 193 V CA 0.633 62.945 62.300 0.020 0.000 1.125 193 V CB -0.732 31.103 31.823 0.019 0.000 0.774 193 V HN 0.338 nan 8.190 nan 0.000 0.464 194 L N -0.468 120.765 121.223 0.016 0.000 2.270 194 L HA 0.130 4.470 4.340 0.000 0.000 0.210 194 L C 2.500 179.390 176.870 0.033 0.000 1.104 194 L CA 1.126 55.981 54.840 0.025 0.000 0.804 194 L CB -0.243 41.827 42.059 0.019 0.000 0.937 194 L HN 0.242 nan 8.230 nan 0.000 0.450 195 I N -0.132 120.450 120.570 0.019 0.000 2.113 195 I HA -0.329 3.841 4.170 0.000 0.000 0.238 195 I C 2.368 178.485 176.117 -0.000 0.000 1.070 195 I CA 1.563 62.868 61.300 0.007 0.000 1.332 195 I CB -0.197 37.802 38.000 -0.002 0.000 1.044 195 I HN 0.192 nan 8.210 nan 0.000 0.402 196 L N 0.251 121.478 121.223 0.007 0.000 2.056 196 L HA -0.111 4.229 4.340 0.000 0.000 0.207 196 L C -0.293 176.588 176.870 0.018 0.000 1.078 196 L CA 1.313 56.154 54.840 0.003 0.000 0.749 196 L CB -2.012 40.054 42.059 0.012 0.000 0.901 196 L HN 0.203 nan 8.230 nan 0.000 0.433 197 P HA -0.122 nan 4.420 nan 0.000 0.216 197 P C 1.922 179.311 177.300 0.148 0.000 1.150 197 P CA 1.158 64.322 63.100 0.106 0.000 0.837 197 P CB 0.037 31.804 31.700 0.112 0.000 0.786 198 V N 0.333 120.307 119.914 0.100 0.000 2.323 198 V HA -0.191 3.929 4.120 0.000 0.000 0.244 198 V C 2.585 178.504 176.094 -0.290 0.000 1.041 198 V CA 2.097 64.403 62.300 0.010 0.000 1.025 198 V CB -1.766 30.099 31.823 0.071 0.000 0.656 198 V HN 0.087 nan 8.190 nan 0.000 0.451 199 A N -0.238 122.481 122.820 -0.167 0.000 1.940 199 A HA -0.270 4.050 4.320 0.000 0.000 0.219 199 A C 2.258 179.702 177.584 -0.232 0.000 1.176 199 A CA 2.317 54.231 52.037 -0.205 0.000 0.631 199 A CB -0.543 18.384 19.000 -0.121 0.000 0.814 199 A HN 0.433 nan 8.150 nan 0.000 0.446 200 M N -0.240 119.278 119.600 -0.137 0.000 2.067 200 M HA -0.111 4.369 4.480 0.000 0.000 0.260 200 M C 2.183 178.365 176.300 -0.197 0.000 1.069 200 M CA 2.439 57.672 55.300 -0.112 0.000 1.117 200 M CB -0.964 31.639 32.600 0.006 0.000 1.334 200 M HN 0.592 nan 8.290 nan 0.000 0.407 201 F N 0.555 120.413 119.950 -0.153 0.000 2.134 201 F HA -0.087 4.440 4.527 0.000 0.000 0.299 201 F C 1.847 177.433 175.800 -0.356 0.000 1.097 201 F CA 1.453 59.348 58.000 -0.176 0.000 1.264 201 F CB -1.624 37.455 39.000 0.132 0.000 1.001 201 F HN -0.015 nan 8.300 nan 0.000 0.479 202 V N 1.191 120.418 119.914 -1.146 0.000 2.307 202 V HA -0.265 3.855 4.120 0.000 0.000 0.245 202 V C 2.905 178.693 176.094 -0.511 0.000 1.045 202 V CA 2.251 63.918 62.300 -1.054 0.000 1.024 202 V CB -1.126 29.900 31.823 -1.327 0.000 0.651 202 V HN 0.676 nan 8.190 nan 0.000 0.449 203 S N -1.108 114.357 115.700 -0.391 0.000 2.447 203 S HA -0.121 4.349 4.470 0.000 0.000 0.233 203 S C 1.859 176.308 174.600 -0.252 0.000 1.006 203 S CA 1.499 59.549 58.200 -0.249 0.000 0.957 203 S CB -0.286 62.790 63.200 -0.206 0.000 0.773 203 S HN 0.435 nan 8.310 nan 0.000 0.507 204 S N 0.395 115.849 115.700 -0.411 0.000 2.603 204 S HA 0.382 4.852 4.470 0.000 0.000 0.220 204 S C 1.404 175.795 174.600 -0.348 0.000 0.967 204 S CA 0.478 58.363 58.200 -0.524 0.000 0.920 204 S CB -0.384 62.073 63.200 -1.238 0.000 0.773 204 S HN 1.106 nan 8.310 nan 0.000 0.529 205 G N 1.351 110.040 108.800 -0.186 0.000 2.153 205 G HA2 -0.248 3.712 3.960 0.000 0.000 0.252 205 G HA3 -0.248 3.712 3.960 0.000 0.000 0.252 205 G C -0.027 175.012 174.900 0.232 0.000 0.994 205 G CA -0.227 44.913 45.100 0.066 0.000 0.698 205 G HN 0.374 nan 8.290 nan 0.000 0.521 206 F N 1.057 121.094 119.950 0.145 0.000 2.506 206 F HA 0.397 4.924 4.527 0.000 0.000 0.351 206 F C 1.047 176.940 175.800 0.155 0.000 1.136 206 F CA -0.954 57.124 58.000 0.130 0.000 1.298 206 F CB 0.558 39.651 39.000 0.155 0.000 1.145 206 F HN 0.076 nan 8.300 nan 0.000 0.593 207 E N 1.654 121.988 120.200 0.223 0.000 2.151 207 E HA 0.119 4.469 4.350 0.000 0.000 0.275 207 E C -0.788 175.845 176.600 0.054 0.000 0.936 207 E CA -0.399 56.100 56.400 0.165 0.000 0.777 207 E CB 1.710 31.472 29.700 0.103 0.000 1.108 207 E HN 0.459 nan 8.360 nan 0.000 0.401 208 H N 2.843 121.951 119.070 0.063 0.000 2.511 208 H HA 0.084 4.640 4.556 0.000 0.000 0.328 208 H C 1.176 176.528 175.328 0.038 0.000 1.044 208 H CA -0.575 55.452 56.048 -0.036 0.000 1.212 208 H CB 0.864 30.642 29.762 0.028 0.000 1.428 208 H HN 0.712 nan 8.280 nan 0.000 0.483 209 C N 4.610 123.842 119.300 -0.113 0.000 2.425 209 C HA -0.056 4.405 4.460 0.000 0.000 0.277 209 C C 2.420 177.538 174.990 0.214 0.000 1.280 209 C CA -0.065 58.984 59.018 0.052 0.000 1.744 209 C CB -0.848 26.871 27.740 -0.035 0.000 1.989 209 C HN 0.691 nan 8.230 nan 0.000 0.491 210 I N 2.702 123.459 120.570 0.312 0.000 2.233 210 I HA -0.046 4.124 4.170 0.000 0.000 0.243 210 I C 3.099 179.407 176.117 0.318 0.000 1.093 210 I CA 1.715 63.181 61.300 0.277 0.000 1.380 210 I CB -1.993 36.185 38.000 0.297 0.000 1.067 210 I HN 0.397 nan 8.210 nan 0.000 0.413 211 A N 1.462 124.527 122.820 0.408 0.000 1.940 211 A HA -0.225 4.095 4.320 0.000 0.000 0.219 211 A C 2.067 179.964 177.584 0.521 0.000 1.176 211 A CA 1.918 54.251 52.037 0.493 0.000 0.631 211 A CB -0.771 18.586 19.000 0.596 0.000 0.814 211 A HN 0.428 nan 8.150 nan 0.000 0.446 212 N N -0.414 118.542 118.700 0.428 0.000 2.223 212 N HA -0.099 4.641 4.740 0.000 0.000 0.185 212 N C 1.616 177.261 175.510 0.226 0.000 1.016 212 N CA 1.505 54.736 53.050 0.301 0.000 0.863 212 N CB -0.488 38.228 38.487 0.382 0.000 0.983 212 N HN 0.574 nan 8.380 nan 0.000 0.429 213 M N -0.789 119.004 119.600 0.322 0.000 2.202 213 M HA -0.143 4.337 4.480 0.000 0.000 0.262 213 M C 1.759 178.136 176.300 0.128 0.000 1.063 213 M CA 1.326 56.793 55.300 0.279 0.000 1.097 213 M CB -0.212 32.511 32.600 0.205 0.000 1.382 213 M HN 0.122 nan 8.290 nan 0.000 0.413 214 F N 0.432 120.400 119.950 0.031 0.000 2.179 214 F HA -0.126 4.401 4.527 0.000 0.000 0.292 214 F C 2.491 178.207 175.800 -0.141 0.000 1.089 214 F CA 1.354 59.337 58.000 -0.029 0.000 1.295 214 F CB -0.330 38.688 39.000 0.030 0.000 1.041 214 F HN -0.007 nan 8.300 nan 0.000 0.487 215 Q N 0.831 120.492 119.800 -0.232 0.000 2.046 215 Q HA -0.106 4.234 4.340 0.000 0.000 0.200 215 Q C 2.003 177.632 176.000 -0.619 0.000 0.975 215 Q CA 2.598 58.074 55.803 -0.546 0.000 0.836 215 Q CB -0.807 27.436 28.738 -0.825 0.000 0.896 215 Q HN 0.364 nan 8.270 nan 0.000 0.428 216 V N 1.093 120.638 119.914 -0.614 0.000 2.323 216 V HA -0.121 3.999 4.120 0.000 0.000 0.244 216 V C -0.864 174.786 176.094 -0.740 0.000 1.041 216 V CA 1.949 63.813 62.300 -0.727 0.000 1.025 216 V CB -1.493 29.680 31.823 -1.084 0.000 0.656 216 V HN 0.298 nan 8.190 nan 0.000 0.451 217 P HA -0.155 nan 4.420 nan 0.000 0.220 217 P C 1.818 178.816 177.300 -0.503 0.000 1.148 217 P CA 1.264 64.064 63.100 -0.500 0.000 0.803 217 P CB -0.103 31.486 31.700 -0.185 0.000 0.782 218 M N 0.108 119.310 119.600 -0.662 0.000 2.086 218 M HA -0.107 4.373 4.480 0.000 0.000 0.261 218 M C 1.923 177.950 176.300 -0.457 0.000 1.067 218 M CA 1.949 56.857 55.300 -0.652 0.000 1.116 218 M CB -1.312 30.676 32.600 -1.019 0.000 1.348 218 M HN -0.130 nan 8.290 nan 0.000 0.407 219 A N -0.119 122.434 122.820 -0.446 0.000 1.898 219 A HA -0.087 4.233 4.320 0.000 0.000 0.216 219 A C 2.183 179.563 177.584 -0.340 0.000 1.181 219 A CA 1.819 53.647 52.037 -0.347 0.000 0.620 219 A CB -1.074 17.751 19.000 -0.291 0.000 0.819 219 A HN 0.603 nan 8.150 nan 0.000 0.442 220 I N -0.228 120.100 120.570 -0.403 0.000 2.226 220 I HA -0.204 3.967 4.170 0.000 0.000 0.245 220 I C 2.701 178.646 176.117 -0.286 0.000 1.100 220 I CA 1.147 62.208 61.300 -0.397 0.000 1.374 220 I CB -0.690 36.899 38.000 -0.685 0.000 1.057 220 I HN 0.388 nan 8.210 nan 0.000 0.413 221 G N 1.153 109.795 108.800 -0.263 0.000 2.442 221 G HA2 -0.200 3.760 3.960 0.000 0.000 0.219 221 G HA3 -0.200 3.760 3.960 0.000 0.000 0.219 221 G C 1.703 176.539 174.900 -0.106 0.000 1.141 221 G CA 0.660 45.710 45.100 -0.083 0.000 0.763 221 G HN 0.319 nan 8.290 nan 0.000 0.554 222 I N 0.509 120.873 120.570 -0.342 0.000 2.202 222 I HA -0.121 4.049 4.170 0.000 0.000 0.242 222 I C 2.694 178.450 176.117 -0.602 0.000 1.091 222 I CA 1.457 62.360 61.300 -0.661 0.000 1.368 222 I CB -0.184 37.410 38.000 -0.678 0.000 1.058 222 I HN 0.165 nan 8.210 nan 0.000 0.410 223 K N 0.577 120.759 120.400 -0.364 0.000 2.152 223 K HA -0.277 4.043 4.320 0.000 0.000 0.206 223 K C 2.318 178.903 176.600 -0.025 0.000 1.048 223 K CA 1.802 58.001 56.287 -0.146 0.000 0.933 223 K CB -0.255 32.201 32.500 -0.073 0.000 0.721 223 K HN 0.298 nan 8.250 nan 0.000 0.447 224 Y N -0.135 120.014 120.300 -0.251 0.000 2.206 224 Y HA -0.051 4.499 4.550 0.000 0.000 0.292 224 Y C 1.327 177.017 175.900 -0.350 0.000 1.123 224 Y CA 1.381 59.289 58.100 -0.320 0.000 1.142 224 Y CB -0.040 38.132 38.460 -0.481 0.000 1.006 224 Y HN -0.025 nan 8.280 nan 0.000 0.518 225 F N 0.652 120.498 119.950 -0.173 0.000 2.797 225 F HA 0.355 4.882 4.527 0.000 0.000 0.302 225 F C 1.286 176.916 175.800 -0.283 0.000 1.130 225 F CA 0.050 57.920 58.000 -0.216 0.000 1.387 225 F CB -0.744 38.206 39.000 -0.084 0.000 1.107 225 F HN 0.006 nan 8.300 nan 0.000 0.577 226 A N 1.527 124.147 122.820 -0.334 0.000 2.488 226 A HA 0.360 4.680 4.320 0.000 0.000 0.249 226 A C -2.036 175.517 177.584 -0.051 0.000 1.083 226 A CA -1.127 50.643 52.037 -0.445 0.000 0.768 226 A CB -0.471 17.815 19.000 -1.189 0.000 1.017 226 A HN -0.016 nan 8.150 nan 0.000 0.496 227 P HA 0.164 nan 4.420 nan 0.000 0.274 227 P C 0.505 177.952 177.300 0.245 0.000 1.260 227 P CA -0.343 62.847 63.100 0.150 0.000 0.793 227 P CB 0.488 32.277 31.700 0.148 0.000 1.048 228 E N -0.169 120.185 120.200 0.257 0.000 2.150 228 E HA -0.161 4.189 4.350 0.000 0.000 0.193 228 E C 1.873 178.639 176.600 0.277 0.000 0.985 228 E CA 1.595 58.194 56.400 0.331 0.000 0.814 228 E CB -0.294 29.526 29.700 0.200 0.000 0.752 228 E HN 0.497 nan 8.360 nan 0.000 0.466 229 S N 0.670 116.479 115.700 0.182 0.000 2.399 229 S HA -0.203 4.268 4.470 0.000 0.000 0.231 229 S C 1.893 176.559 174.600 0.110 0.000 1.022 229 S CA 0.664 58.940 58.200 0.126 0.000 0.983 229 S CB -0.503 62.750 63.200 0.088 0.000 0.803 229 S HN 0.355 nan 8.310 nan 0.000 0.480 230 F N 1.356 121.265 119.950 -0.069 0.000 2.095 230 F HA -0.023 4.504 4.527 0.000 0.000 0.298 230 F C 1.834 177.488 175.800 -0.244 0.000 1.104 230 F CA 1.500 59.370 58.000 -0.218 0.000 1.232 230 F CB -0.596 38.171 39.000 -0.387 0.000 0.987 230 F HN 0.230 nan 8.300 nan 0.000 0.475 231 W N -0.007 121.443 121.300 0.249 0.000 2.402 231 W HA 0.018 4.678 4.660 0.000 0.000 0.286 231 W C 2.541 179.067 176.519 0.012 0.000 1.221 231 W CA 1.011 58.428 57.345 0.120 0.000 1.257 231 W CB -0.788 28.770 29.460 0.163 0.000 1.120 231 W HN 0.072 nan 8.180 nan 0.000 0.551 232 A N -0.158 122.787 122.820 0.208 0.000 1.970 232 A HA -0.099 4.221 4.320 0.000 0.000 0.216 232 A C 1.875 179.475 177.584 0.026 0.000 1.170 232 A CA 1.232 53.335 52.037 0.111 0.000 0.645 232 A CB -0.595 18.464 19.000 0.098 0.000 0.816 232 A HN 0.255 nan 8.150 nan 0.000 0.447 233 M N -0.196 119.381 119.600 -0.039 0.000 2.288 233 M HA -0.081 4.399 4.480 0.000 0.000 0.266 233 M C 2.165 178.385 176.300 -0.133 0.000 1.072 233 M CA 1.774 57.019 55.300 -0.090 0.000 1.132 233 M CB -0.285 32.239 32.600 -0.126 0.000 1.386 233 M HN 0.613 nan 8.290 nan 0.000 0.432 234 T N -3.308 111.122 114.554 -0.207 0.000 3.067 234 T HA 0.236 4.586 4.350 0.000 0.000 0.257 234 T C 1.520 176.192 174.700 -0.047 0.000 1.105 234 T CA 0.560 62.541 62.100 -0.198 0.000 1.104 234 T CB -0.205 68.437 68.868 -0.376 0.000 0.925 234 T HN 0.565 nan 8.240 nan 0.000 0.498 235 G N 1.453 110.263 108.800 0.016 0.000 2.225 235 G HA2 -0.011 3.949 3.960 0.000 0.000 0.267 235 G HA3 -0.011 3.949 3.960 0.000 0.000 0.267 235 G C 0.206 175.183 174.900 0.128 0.000 1.024 235 G CA 0.125 45.265 45.100 0.066 0.000 0.784 235 G HN 1.169 nan 8.290 nan 0.000 0.507 236 A N -0.536 122.428 122.820 0.241 0.000 2.288 236 A HA 0.893 5.213 4.320 0.000 0.000 0.328 236 A C 0.062 177.945 177.584 0.499 0.000 1.123 236 A CA 0.023 52.302 52.037 0.403 0.000 0.861 236 A CB 0.962 20.301 19.000 0.564 0.000 1.272 236 A HN 1.453 nan 8.150 nan 0.000 0.490 237 N N -0.970 117.890 118.700 0.266 0.000 2.284 237 N HA 0.391 5.131 4.740 0.000 0.000 0.289 237 N C 0.160 175.366 175.510 -0.506 0.000 1.179 237 N CA -0.813 52.080 53.050 -0.262 0.000 0.774 237 N CB 1.476 39.860 38.487 -0.172 0.000 1.548 237 N HN 0.437 nan 8.380 nan 0.000 0.473 238 I N 0.442 120.372 120.570 -1.068 0.000 2.454 238 I HA -0.228 3.942 4.170 0.000 0.000 0.254 238 I C 2.036 178.070 176.117 -0.139 0.000 1.156 238 I CA 1.241 62.162 61.300 -0.632 0.000 1.433 238 I CB -0.187 37.455 38.000 -0.596 0.000 1.082 238 I HN 0.853 nan 8.210 nan 0.000 0.432 239 A N 0.074 122.793 122.820 -0.168 0.000 1.940 239 A HA -0.292 4.028 4.320 0.000 0.000 0.219 239 A C 2.088 179.625 177.584 -0.078 0.000 1.176 239 A CA 1.721 53.702 52.037 -0.093 0.000 0.631 239 A CB -0.626 18.315 19.000 -0.098 0.000 0.814 239 A HN 0.618 nan 8.150 nan 0.000 0.446 240 Q N -2.091 117.639 119.800 -0.116 0.000 2.508 240 Q HA -0.113 4.227 4.340 0.000 0.000 0.214 240 Q C -0.026 175.639 176.000 -0.558 0.000 0.979 240 Q CA 0.934 56.536 55.803 -0.335 0.000 0.911 240 Q CB -0.155 28.316 28.738 -0.445 0.000 0.969 240 Q HN 0.909 nan 8.270 nan 0.000 0.504 241 Y N -2.168 118.144 120.300 0.021 0.000 2.706 241 Y HA 0.392 4.942 4.550 0.000 0.000 0.255 241 Y C 1.383 177.290 175.900 0.011 0.000 1.163 241 Y CA -0.254 57.873 58.100 0.045 0.000 1.174 241 Y CB 0.190 38.708 38.460 0.097 0.000 1.200 241 Y HN 0.037 nan 8.280 nan 0.000 0.544 242 A N 0.602 123.466 122.820 0.073 0.000 1.986 242 A HA -0.252 4.068 4.320 0.000 0.000 0.220 242 A C 1.978 179.592 177.584 0.051 0.000 1.171 242 A CA 2.247 54.311 52.037 0.045 0.000 0.640 242 A CB -0.437 18.572 19.000 0.015 0.000 0.811 242 A HN 0.566 nan 8.150 nan 0.000 0.451 243 D N -0.885 119.558 120.400 0.072 0.000 2.312 243 D HA -0.046 4.594 4.640 0.000 0.000 0.211 243 D C 0.449 176.759 176.300 0.016 0.000 0.964 243 D CA 0.271 54.318 54.000 0.078 0.000 0.877 243 D CB -0.384 40.532 40.800 0.194 0.000 0.924 243 D HN 0.252 nan 8.370 nan 0.000 0.515 244 L N 2.234 123.472 121.223 0.025 0.000 2.395 244 L HA 0.245 4.585 4.340 0.000 0.000 0.268 244 L C -0.474 176.316 176.870 -0.134 0.000 1.223 244 L CA -0.095 54.712 54.840 -0.054 0.000 1.093 244 L CB -1.048 41.009 42.059 -0.004 0.000 1.349 244 L HN 0.136 nan 8.230 nan 0.000 0.427 245 N N -0.675 117.941 118.700 -0.140 0.000 2.647 245 N HA 0.330 5.071 4.740 0.000 0.000 0.266 245 N C 0.311 175.746 175.510 -0.125 0.000 1.373 245 N CA -0.770 52.173 53.050 -0.179 0.000 0.807 245 N CB 0.280 38.745 38.487 -0.038 0.000 1.513 245 N HN -0.114 nan 8.380 nan 0.000 0.505 246 F N -0.265 119.728 119.950 0.073 0.000 2.186 246 F HA 0.025 4.552 4.527 0.000 0.000 0.299 246 F C 2.108 178.000 175.800 0.153 0.000 1.090 246 F CA 0.645 58.739 58.000 0.157 0.000 1.307 246 F CB -0.237 38.830 39.000 0.112 0.000 1.019 246 F HN 0.318 nan 8.300 nan 0.000 0.489 247 V N 0.197 120.263 119.914 0.254 0.000 2.307 247 V HA -0.285 3.835 4.120 0.000 0.000 0.245 247 V C 2.180 178.347 176.094 0.121 0.000 1.045 247 V CA 1.885 64.279 62.300 0.156 0.000 1.024 247 V CB -0.633 31.256 31.823 0.110 0.000 0.651 247 V HN 0.281 nan 8.190 nan 0.000 0.449 248 N N 0.017 118.780 118.700 0.105 0.000 2.061 248 N HA -0.201 4.539 4.740 0.000 0.000 0.193 248 N C 1.662 177.241 175.510 0.114 0.000 1.030 248 N CA 1.761 54.856 53.050 0.074 0.000 0.856 248 N CB -0.661 37.843 38.487 0.027 0.000 1.023 248 N HN 0.482 nan 8.380 nan 0.000 0.424 249 F N 1.806 121.747 119.950 -0.016 0.000 2.025 249 F HA -0.140 4.387 4.527 0.000 0.000 0.297 249 F C 2.187 178.019 175.800 0.054 0.000 1.132 249 F CA 1.295 59.293 58.000 -0.003 0.000 1.191 249 F CB -0.903 38.102 39.000 0.007 0.000 0.963 249 F HN -0.026 nan 8.300 nan 0.000 0.481 250 I N -0.589 119.840 120.570 -0.235 0.000 2.179 250 I HA -0.299 3.871 4.170 0.000 0.000 0.242 250 I C 2.303 178.339 176.117 -0.137 0.000 1.088 250 I CA 1.384 62.479 61.300 -0.342 0.000 1.357 250 I CB -0.530 37.398 38.000 -0.120 0.000 1.051 250 I HN 0.061 nan 8.210 nan 0.000 0.409 251 V N 0.948 120.850 119.914 -0.020 0.000 2.323 251 V HA -0.187 3.933 4.120 0.000 0.000 0.244 251 V C 1.867 177.996 176.094 0.058 0.000 1.041 251 V CA 1.776 64.100 62.300 0.041 0.000 1.025 251 V CB -0.639 31.223 31.823 0.064 0.000 0.656 251 V HN 0.436 nan 8.190 nan 0.000 0.451 252 N N -0.242 118.482 118.700 0.040 0.000 2.415 252 N HA -0.024 4.716 4.740 0.000 0.000 0.176 252 N C 1.539 177.059 175.510 0.017 0.000 1.042 252 N CA 1.048 54.126 53.050 0.047 0.000 0.902 252 N CB 0.002 38.505 38.487 0.026 0.000 0.986 252 N HN 0.641 nan 8.380 nan 0.000 0.447 253 N N -0.252 118.447 118.700 -0.001 0.000 2.909 253 N HA 0.197 4.937 4.740 0.000 0.000 0.243 253 N C 1.398 176.876 175.510 -0.053 0.000 1.018 253 N CA -0.263 52.804 53.050 0.028 0.000 1.068 253 N CB -0.081 38.506 38.487 0.168 0.000 1.651 253 N HN -0.155 nan 8.380 nan 0.000 0.509 254 L N 1.116 122.212 121.223 -0.211 0.000 2.042 254 L HA -0.123 4.217 4.340 0.000 0.000 0.210 254 L C 1.870 178.696 176.870 -0.073 0.000 1.076 254 L CA 1.408 56.112 54.840 -0.227 0.000 0.749 254 L CB -0.394 41.325 42.059 -0.567 0.000 0.893 254 L HN 0.383 nan 8.230 nan 0.000 0.432 255 I N -0.156 120.373 120.570 -0.068 0.000 2.133 255 I HA -0.206 3.964 4.170 0.000 0.000 0.238 255 I C -0.402 175.683 176.117 -0.054 0.000 1.074 255 I CA 1.237 62.539 61.300 0.003 0.000 1.342 255 I CB -1.477 36.572 38.000 0.082 0.000 1.053 255 I HN 0.207 nan 8.210 nan 0.000 0.404 256 P HA -0.115 nan 4.420 nan 0.000 0.215 256 P C 1.934 179.116 177.300 -0.197 0.000 1.153 256 P CA 1.234 64.004 63.100 -0.549 0.000 0.853 256 P CB 0.013 31.168 31.700 -0.909 0.000 0.788 257 V N -0.574 119.254 119.914 -0.142 0.000 2.358 257 V HA -0.209 3.911 4.120 0.000 0.000 0.246 257 V C 2.334 178.352 176.094 -0.126 0.000 1.047 257 V CA 2.465 64.692 62.300 -0.121 0.000 1.035 257 V CB -1.816 29.976 31.823 -0.050 0.000 0.658 257 V HN 0.174 nan 8.190 nan 0.000 0.452 258 T N 0.597 115.127 114.554 -0.039 0.000 2.708 258 T HA -0.147 4.203 4.350 0.000 0.000 0.266 258 T C 1.913 176.656 174.700 0.071 0.000 1.037 258 T CA 1.556 63.675 62.100 0.031 0.000 1.146 258 T CB -0.317 68.657 68.868 0.177 0.000 0.865 258 T HN 0.273 nan 8.240 nan 0.000 0.435 259 L N 0.605 121.883 121.223 0.091 0.000 2.012 259 L HA -0.078 4.262 4.340 0.000 0.000 0.210 259 L C 3.027 179.974 176.870 0.128 0.000 1.073 259 L CA 1.544 56.501 54.840 0.194 0.000 0.748 259 L CB -1.126 41.120 42.059 0.311 0.000 0.891 259 L HN 0.377 nan 8.230 nan 0.000 0.431 260 G N -0.196 108.519 108.800 -0.142 0.000 2.421 260 G HA2 -0.280 3.680 3.960 0.000 0.000 0.216 260 G HA3 -0.280 3.680 3.960 0.000 0.000 0.216 260 G C 1.349 176.015 174.900 -0.391 0.000 1.171 260 G CA 0.777 45.468 45.100 -0.682 0.000 0.775 260 G HN 0.316 nan 8.290 nan 0.000 0.543 261 N N 0.779 119.310 118.700 -0.282 0.000 2.061 261 N HA -0.100 4.640 4.740 0.000 0.000 0.193 261 N C 2.190 177.753 175.510 0.089 0.000 1.030 261 N CA 1.006 53.896 53.050 -0.267 0.000 0.856 261 N CB -0.357 37.708 38.487 -0.703 0.000 1.023 261 N HN 0.389 nan 8.380 nan 0.000 0.424 262 I N 0.209 120.930 120.570 0.250 0.000 2.142 262 I HA -0.229 3.941 4.170 0.000 0.000 0.240 262 I C 2.036 178.259 176.117 0.177 0.000 1.078 262 I CA 0.859 62.362 61.300 0.337 0.000 1.343 262 I CB -0.265 37.892 38.000 0.261 0.000 1.046 262 I HN -0.069 nan 8.210 nan 0.000 0.405 263 V N 0.954 120.924 119.914 0.093 0.000 2.407 263 V HA -0.217 3.904 4.120 0.000 0.000 0.248 263 V C 2.517 178.637 176.094 0.043 0.000 1.055 263 V CA 2.088 64.438 62.300 0.084 0.000 1.049 263 V CB -1.379 30.532 31.823 0.148 0.000 0.662 263 V HN 0.602 nan 8.190 nan 0.000 0.455 264 G N 0.152 108.931 108.800 -0.035 0.000 2.421 264 G HA2 -0.149 3.811 3.960 0.000 0.000 0.216 264 G HA3 -0.149 3.811 3.960 0.000 0.000 0.216 264 G C 1.640 176.587 174.900 0.079 0.000 1.171 264 G CA 0.878 45.958 45.100 -0.033 0.000 0.775 264 G HN 0.573 nan 8.290 nan 0.000 0.543 265 G N 0.731 109.611 108.800 0.133 0.000 2.422 265 G HA2 0.064 4.024 3.960 0.000 0.000 0.218 265 G HA3 0.064 4.024 3.960 0.000 0.000 0.218 265 G C 1.746 176.790 174.900 0.241 0.000 1.146 265 G CA 1.364 46.587 45.100 0.204 0.000 0.769 265 G HN 0.592 nan 8.290 nan 0.000 0.547 266 G N 0.388 109.305 108.800 0.195 0.000 2.402 266 G HA2 -0.132 3.829 3.960 0.000 0.000 0.216 266 G HA3 -0.132 3.829 3.960 0.000 0.000 0.216 266 G C 1.757 176.762 174.900 0.175 0.000 1.162 266 G CA 1.074 46.276 45.100 0.171 0.000 0.777 266 G HN 0.301 nan 8.290 nan 0.000 0.539 267 V N 0.151 120.159 119.914 0.156 0.000 2.392 267 V HA -0.136 3.984 4.120 0.000 0.000 0.249 267 V C 2.295 178.492 176.094 0.172 0.000 1.059 267 V CA 1.879 64.264 62.300 0.143 0.000 1.051 267 V CB -0.483 31.400 31.823 0.101 0.000 0.658 267 V HN 0.405 nan 8.190 nan 0.000 0.455 268 F N 0.097 120.085 119.950 0.063 0.000 2.128 268 F HA -0.101 4.426 4.527 0.000 0.000 0.295 268 F C 2.232 178.084 175.800 0.088 0.000 1.100 268 F CA 1.586 59.607 58.000 0.036 0.000 1.260 268 F CB -0.238 38.759 39.000 -0.004 0.000 1.009 268 F HN -0.079 nan 8.300 nan 0.000 0.476 269 V N 0.485 120.606 119.914 0.346 0.000 2.287 269 V HA -0.283 3.837 4.120 0.000 0.000 0.248 269 V C 2.725 179.015 176.094 0.326 0.000 1.053 269 V CA 2.107 64.605 62.300 0.329 0.000 1.027 269 V CB -1.627 30.385 31.823 0.315 0.000 0.646 269 V HN 0.557 nan 8.190 nan 0.000 0.447 270 G N -1.262 107.695 108.800 0.261 0.000 2.448 270 G HA2 -0.314 3.646 3.960 0.000 0.000 0.219 270 G HA3 -0.314 3.646 3.960 0.000 0.000 0.219 270 G C 1.530 176.679 174.900 0.414 0.000 1.127 270 G CA 1.183 46.476 45.100 0.321 0.000 0.766 270 G HN 0.439 nan 8.290 nan 0.000 0.552 271 M N -1.012 118.706 119.600 0.197 0.000 2.193 271 M HA 0.194 4.674 4.480 0.000 0.000 0.265 271 M C 2.047 178.389 176.300 0.071 0.000 1.071 271 M CA 0.968 56.322 55.300 0.090 0.000 1.140 271 M CB -0.347 32.176 32.600 -0.130 0.000 1.369 271 M HN 0.416 nan 8.290 nan 0.000 0.423 272 W N -0.156 121.025 121.300 -0.199 0.000 2.358 272 W HA -0.275 4.385 4.660 0.000 0.000 0.303 272 W C 2.225 178.757 176.519 0.023 0.000 1.208 272 W CA 2.235 59.463 57.345 -0.195 0.000 1.274 272 W CB -0.926 28.356 29.460 -0.296 0.000 1.138 272 W HN 0.476 nan 8.180 nan 0.000 0.515 273 Y N -1.144 119.119 120.300 -0.062 0.000 2.181 273 Y HA -0.208 4.342 4.550 0.000 0.000 0.288 273 Y C 1.985 177.723 175.900 -0.270 0.000 1.146 273 Y CA 2.142 60.055 58.100 -0.312 0.000 1.164 273 Y CB -1.345 37.041 38.460 -0.123 0.000 0.982 273 Y HN 0.000 nan 8.280 nan 0.000 0.515 274 W N 0.812 121.806 121.300 -0.510 0.000 2.363 274 W HA -0.174 4.486 4.660 0.000 0.000 0.296 274 W C 2.235 178.554 176.519 -0.334 0.000 1.212 274 W CA 1.630 58.638 57.345 -0.562 0.000 1.260 274 W CB -0.265 29.067 29.460 -0.214 0.000 1.131 274 W HN 0.127 nan 8.180 nan 0.000 0.530 275 L N -0.430 120.764 121.223 -0.047 0.000 2.017 275 L HA -0.259 4.081 4.340 0.000 0.000 0.208 275 L C 2.101 178.867 176.870 -0.175 0.000 1.073 275 L CA 0.789 55.580 54.840 -0.082 0.000 0.745 275 L CB -0.957 41.044 42.059 -0.097 0.000 0.894 275 L HN -0.060 nan 8.230 nan 0.000 0.432 276 I N -0.794 119.548 120.570 -0.380 0.000 2.800 276 I HA -0.296 3.874 4.170 0.000 0.000 0.266 276 I C 2.161 178.113 176.117 -0.275 0.000 1.249 276 I CA 1.506 62.563 61.300 -0.406 0.000 1.458 276 I CB -1.209 36.352 38.000 -0.733 0.000 1.093 276 I HN 0.345 nan 8.210 nan 0.000 0.466 277 Y N 1.826 121.881 120.300 -0.409 0.000 2.509 277 Y HA 0.130 4.680 4.550 0.000 0.000 0.270 277 Y C 0.629 176.423 175.900 -0.175 0.000 1.103 277 Y CA 0.159 58.040 58.100 -0.364 0.000 1.278 277 Y CB 0.413 38.490 38.460 -0.638 0.000 1.087 277 Y HN 0.069 nan 8.280 nan 0.000 0.542 278 L N 0.768 121.951 121.223 -0.067 0.000 2.511 278 L HA 0.460 4.800 4.340 0.000 0.000 0.252 278 L C -0.910 175.930 176.870 -0.050 0.000 1.542 278 L CA -0.970 53.824 54.840 -0.077 0.000 0.822 278 L CB 0.411 42.522 42.059 0.085 0.000 1.050 278 L HN -0.007 nan 8.230 nan 0.000 0.516 279 K N 0.000 120.352 120.400 -0.080 0.000 2.780 279 K HA 0.000 4.320 4.320 0.000 0.000 0.191 279 K CA 0.000 56.206 56.287 -0.134 0.000 0.838 279 K CB 0.000 32.424 32.500 -0.127 0.000 1.064 279 K HN 0.000 nan 8.250 nan 0.000 0.543