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 3cc9_1_C DATA FIRST_RESID 37 DATA SEQUENCE FRNMYDKYRD AFLSHLNEYS LEEEIKEHIS KYYKLLFDYN CLGGKNNRGI DATA SEQUENCE LVILIYEYVX XXXINSSEWE KAACLAWCIE ILQAAFLVAD DIMDKGEMRR DATA SEQUENCE NKYCWYLLKD VETKNAVNDV LLLYNSIYKL IEIYLRNESC YVDVIATFRD DATA SEQUENCE ATLKTIIGQH LDTNIFSDKY SDXXREIDVN NINVXXQPVI DINMINFGVY DATA SEQUENCE KNIVIHKTAY YSFFLPIVCG MLLAGIAVDN LIYKKIEDIS MLMGEYFQIH DATA SEQUENCE DDYLDIXXXX XXXXXXXSDI QNNKLTWPLI KTFEXXSEPD KIKIVKNYGK DATA SEQUENCE NXXACVKVID SLYEQYKIXK HYESYEKAQK AKILSAINEL HHEGIEYVLK DATA SEQUENCE YLLEIL 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 37 F HA 0.000 nan 4.527 nan 0.000 0.279 37 F C 0.000 176.022 175.800 0.370 0.000 0.967 37 F CA 0.000 58.085 58.000 0.141 0.000 1.383 37 F CB 0.000 39.027 39.000 0.045 0.000 1.145 38 R N 1.565 122.255 120.500 0.316 0.000 2.276 38 R HA 0.005 4.350 4.340 0.008 0.000 0.203 38 R C 1.245 177.708 176.300 0.272 0.000 1.017 38 R CA 1.306 57.660 56.100 0.425 0.000 1.010 38 R CB -0.363 30.087 30.300 0.249 0.000 0.900 38 R HN 0.679 nan 8.270 nan 0.000 0.469 39 N N 0.494 119.302 118.700 0.180 0.000 2.331 39 N HA -0.070 4.675 4.740 0.008 0.000 0.180 39 N C 1.399 176.935 175.510 0.042 0.000 1.019 39 N CA 1.005 54.107 53.050 0.086 0.000 0.881 39 N CB 0.022 38.537 38.487 0.046 0.000 0.972 39 N HN 0.105 nan 8.380 nan 0.000 0.435 40 M N -0.793 118.882 119.600 0.124 0.000 2.506 40 M HA 0.059 4.545 4.480 0.008 0.000 0.260 40 M C 1.518 177.667 176.300 -0.251 0.000 1.104 40 M CA 0.389 55.684 55.300 -0.008 0.000 1.112 40 M CB -0.923 31.843 32.600 0.278 0.000 1.401 40 M HN 0.147 nan 8.290 nan 0.000 0.473 41 Y N 2.460 122.526 120.300 -0.390 0.000 2.114 41 Y HA -0.301 4.254 4.550 0.008 0.000 0.282 41 Y C 1.399 176.950 175.900 -0.582 0.000 1.165 41 Y CA 2.327 59.839 58.100 -0.980 0.000 1.148 41 Y CB -0.560 37.240 38.460 -1.100 0.000 0.972 41 Y HN 0.300 nan 8.280 nan 0.000 0.504 42 D N 0.008 120.087 120.400 -0.535 0.000 2.149 42 D HA -0.188 4.457 4.640 0.008 0.000 0.198 42 D C 2.095 178.107 176.300 -0.480 0.000 0.990 42 D CA 1.704 55.401 54.000 -0.505 0.000 0.839 42 D CB -0.280 40.390 40.800 -0.217 0.000 0.948 42 D HN 0.390 nan 8.370 nan 0.000 0.460 43 K N -0.403 119.696 120.400 -0.501 0.000 2.057 43 K HA -0.180 4.145 4.320 0.008 0.000 0.207 43 K C 1.559 177.889 176.600 -0.450 0.000 1.049 43 K CA 1.142 57.134 56.287 -0.491 0.000 0.931 43 K CB -0.051 32.061 32.500 -0.647 0.000 0.714 43 K HN 0.196 nan 8.250 nan 0.000 0.440 44 Y N 0.344 120.456 120.300 -0.313 0.000 2.243 44 Y HA 0.003 4.557 4.550 0.008 0.000 0.293 44 Y C 2.488 178.192 175.900 -0.327 0.000 1.124 44 Y CA 1.006 58.941 58.100 -0.276 0.000 1.159 44 Y CB -0.600 37.666 38.460 -0.324 0.000 1.008 44 Y HN 0.050 nan 8.280 nan 0.000 0.527 45 R N 0.708 120.932 120.500 -0.460 0.000 2.083 45 R HA -0.186 4.159 4.340 0.008 0.000 0.237 45 R C 1.355 177.418 176.300 -0.394 0.000 1.137 45 R CA 2.208 57.943 56.100 -0.608 0.000 0.951 45 R CB -0.340 29.434 30.300 -0.877 0.000 0.851 45 R HN 0.224 nan 8.270 nan 0.000 0.434 46 D N 0.208 120.418 120.400 -0.317 0.000 2.178 46 D HA -0.095 4.551 4.640 0.008 0.000 0.201 46 D C 1.681 177.911 176.300 -0.117 0.000 0.980 46 D CA 1.351 55.232 54.000 -0.198 0.000 0.842 46 D CB -0.164 40.530 40.800 -0.177 0.000 0.948 46 D HN 0.428 nan 8.370 nan 0.000 0.472 47 A N 0.120 122.908 122.820 -0.055 0.000 1.930 47 A HA -0.143 4.182 4.320 0.008 0.000 0.217 47 A C 2.040 179.659 177.584 0.058 0.000 1.175 47 A CA 0.823 52.884 52.037 0.041 0.000 0.627 47 A CB -0.801 18.323 19.000 0.207 0.000 0.815 47 A HN 0.258 nan 8.150 nan 0.000 0.443 48 F N 0.566 120.447 119.950 -0.115 0.000 2.128 48 F HA -0.015 4.516 4.527 0.008 0.000 0.295 48 F C 1.839 177.564 175.800 -0.125 0.000 1.100 48 F CA 1.333 59.259 58.000 -0.124 0.000 1.260 48 F CB -0.282 38.574 39.000 -0.240 0.000 1.009 48 F HN 0.113 nan 8.300 nan 0.000 0.476 49 L N -0.680 120.383 121.223 -0.266 0.000 2.127 49 L HA -0.227 4.119 4.340 0.008 0.000 0.211 49 L C 2.708 179.422 176.870 -0.260 0.000 1.089 49 L CA 1.484 56.145 54.840 -0.297 0.000 0.757 49 L CB -1.037 40.923 42.059 -0.165 0.000 0.899 49 L HN 0.220 nan 8.230 nan 0.000 0.434 50 S N -0.894 114.702 115.700 -0.174 0.000 2.402 50 S HA -0.256 4.219 4.470 0.008 0.000 0.229 50 S C 2.019 176.540 174.600 -0.131 0.000 1.021 50 S CA 1.419 59.544 58.200 -0.124 0.000 0.974 50 S CB -0.227 62.930 63.200 -0.071 0.000 0.800 50 S HN 0.629 nan 8.310 nan 0.000 0.484 51 H N 0.877 119.796 119.070 -0.253 0.000 2.357 51 H HA 0.133 4.694 4.556 0.008 0.000 0.301 51 H C 1.855 176.992 175.328 -0.317 0.000 1.082 51 H CA 1.830 57.747 56.048 -0.218 0.000 1.342 51 H CB -0.351 29.291 29.762 -0.200 0.000 1.389 51 H HN 0.360 nan 8.280 nan 0.000 0.511 52 L N 0.078 120.867 121.223 -0.723 0.000 2.141 52 L HA -0.153 4.192 4.340 0.008 0.000 0.209 52 L C 2.202 178.667 176.870 -0.675 0.000 1.094 52 L CA 0.956 55.144 54.840 -1.087 0.000 0.763 52 L CB -0.451 41.085 42.059 -0.872 0.000 0.908 52 L HN 0.395 nan 8.230 nan 0.000 0.437 53 N N 0.444 118.931 118.700 -0.356 0.000 2.364 53 N HA -0.166 4.579 4.740 0.008 0.000 0.183 53 N C 1.362 176.813 175.510 -0.099 0.000 1.022 53 N CA 1.019 53.963 53.050 -0.177 0.000 0.883 53 N CB 0.085 38.498 38.487 -0.123 0.000 0.965 53 N HN 0.489 nan 8.380 nan 0.000 0.438 54 E N -0.776 119.368 120.200 -0.093 0.000 2.489 54 E HA -0.028 4.327 4.350 0.008 0.000 0.193 54 E C -0.283 176.368 176.600 0.086 0.000 1.057 54 E CA -0.155 56.237 56.400 -0.013 0.000 0.866 54 E CB 0.156 29.835 29.700 -0.035 0.000 0.916 54 E HN 0.226 nan 8.360 nan 0.000 0.500 55 Y N 1.333 121.527 120.300 -0.177 0.000 2.480 55 Y HA 0.128 4.683 4.550 0.008 0.000 0.338 55 Y C 1.313 177.163 175.900 -0.083 0.000 1.220 55 Y CA -0.856 57.162 58.100 -0.136 0.000 1.430 55 Y CB 0.277 38.659 38.460 -0.129 0.000 1.311 55 Y HN -0.079 nan 8.280 nan 0.000 0.575 56 S N 4.802 120.523 115.700 0.035 0.000 3.517 56 S HA 0.506 4.981 4.470 0.008 0.000 0.284 56 S C -0.216 174.402 174.600 0.030 0.000 1.260 56 S CA -0.229 57.977 58.200 0.009 0.000 0.975 56 S CB -1.038 62.145 63.200 -0.029 0.000 1.540 56 S HN 0.544 nan 8.310 nan 0.000 0.506 57 L N 1.079 122.327 121.223 0.042 0.000 2.393 57 L HA 0.455 4.800 4.340 0.008 0.000 0.260 57 L C 0.041 176.917 176.870 0.010 0.000 1.002 57 L CA -1.011 53.850 54.840 0.036 0.000 0.818 57 L CB 2.166 44.263 42.059 0.063 0.000 1.369 57 L HN 0.410 nan 8.230 nan 0.000 0.412 58 E N 0.664 120.863 120.200 -0.001 0.000 2.413 58 E HA 0.054 4.409 4.350 0.008 0.000 0.263 58 E C 1.032 177.613 176.600 -0.033 0.000 1.015 58 E CA 0.861 57.250 56.400 -0.018 0.000 0.916 58 E CB 1.027 30.712 29.700 -0.025 0.000 0.947 58 E HN 0.721 nan 8.360 nan 0.000 0.440 59 E N 2.820 122.998 120.200 -0.037 0.000 2.114 59 E HA -0.327 4.028 4.350 0.008 0.000 0.199 59 E C 1.988 178.543 176.600 -0.075 0.000 1.008 59 E CA 2.250 58.624 56.400 -0.043 0.000 0.810 59 E CB -1.194 28.484 29.700 -0.037 0.000 0.739 59 E HN 0.723 nan 8.360 nan 0.000 0.456 60 E N 0.690 120.821 120.200 -0.115 0.000 2.047 60 E HA -0.030 4.325 4.350 0.008 0.000 0.191 60 E C 2.168 178.576 176.600 -0.320 0.000 0.987 60 E CA 1.123 57.382 56.400 -0.235 0.000 0.799 60 E CB -0.464 29.093 29.700 -0.239 0.000 0.752 60 E HN 0.557 nan 8.360 nan 0.000 0.449 61 I N 0.894 121.360 120.570 -0.173 0.000 2.151 61 I HA -0.271 3.904 4.170 0.008 0.000 0.243 61 I C 2.609 178.720 176.117 -0.010 0.000 1.080 61 I CA 2.134 63.388 61.300 -0.077 0.000 1.339 61 I CB -0.923 37.068 38.000 -0.015 0.000 1.039 61 I HN 0.304 nan 8.210 nan 0.000 0.409 62 K N 0.841 121.231 120.400 -0.016 0.000 2.026 62 K HA -0.208 4.117 4.320 0.008 0.000 0.208 62 K C 2.312 178.933 176.600 0.036 0.000 1.048 62 K CA 2.047 58.340 56.287 0.009 0.000 0.929 62 K CB -0.040 32.454 32.500 -0.010 0.000 0.713 62 K HN 0.421 nan 8.250 nan 0.000 0.439 63 E N 0.444 120.657 120.200 0.021 0.000 2.110 63 E HA -0.222 4.133 4.350 0.008 0.000 0.193 63 E C 1.757 178.471 176.600 0.189 0.000 0.988 63 E CA 1.745 58.189 56.400 0.073 0.000 0.804 63 E CB -0.911 28.817 29.700 0.047 0.000 0.745 63 E HN 0.423 nan 8.360 nan 0.000 0.458 64 H N -0.113 118.981 119.070 0.039 0.000 2.387 64 H HA 0.092 4.653 4.556 0.009 0.000 0.299 64 H C 2.228 177.601 175.328 0.076 0.000 1.090 64 H CA 1.228 57.305 56.048 0.048 0.000 1.332 64 H CB -0.240 29.537 29.762 0.026 0.000 1.386 64 H HN 0.428 nan 8.280 nan 0.000 0.516 65 I N -0.504 120.195 120.570 0.214 0.000 2.202 65 I HA -0.242 3.933 4.170 0.008 0.000 0.242 65 I C 2.292 178.573 176.117 0.273 0.000 1.091 65 I CA 1.036 62.466 61.300 0.217 0.000 1.368 65 I CB -0.198 37.922 38.000 0.200 0.000 1.058 65 I HN 0.107 nan 8.210 nan 0.000 0.410 66 S N 0.165 115.976 115.700 0.185 0.000 2.383 66 S HA -0.247 4.228 4.470 0.008 0.000 0.229 66 S C 2.211 176.915 174.600 0.173 0.000 1.030 66 S CA 1.724 60.016 58.200 0.154 0.000 1.002 66 S CB -0.243 63.002 63.200 0.075 0.000 0.829 66 S HN 0.321 nan 8.310 nan 0.000 0.467 67 K N 0.306 120.802 120.400 0.160 0.000 2.002 67 K HA -0.100 4.225 4.320 0.008 0.000 0.209 67 K C 1.882 178.574 176.600 0.152 0.000 1.048 67 K CA 1.464 57.831 56.287 0.134 0.000 0.930 67 K CB -1.040 31.522 32.500 0.104 0.000 0.714 67 K HN 0.643 nan 8.250 nan 0.000 0.438 68 Y N -0.522 119.794 120.300 0.027 0.000 2.145 68 Y HA -0.181 4.373 4.550 0.006 0.000 0.286 68 Y C 2.078 177.988 175.900 0.017 0.000 1.145 68 Y CA 2.219 60.297 58.100 -0.037 0.000 1.148 68 Y CB -0.278 38.054 38.460 -0.213 0.000 0.981 68 Y HN 0.309 nan 8.280 nan 0.000 0.507 69 Y N 0.230 120.743 120.300 0.355 0.000 2.337 69 Y HA -0.072 4.483 4.550 0.009 0.000 0.293 69 Y C 2.494 178.588 175.900 0.323 0.000 1.123 69 Y CA 1.351 59.666 58.100 0.358 0.000 1.201 69 Y CB -0.595 38.115 38.460 0.418 0.000 1.011 69 Y HN 0.056 nan 8.280 nan 0.000 0.545 70 K N 0.209 120.809 120.400 0.332 0.000 2.044 70 K HA -0.240 4.086 4.320 0.008 0.000 0.210 70 K C 2.035 178.761 176.600 0.211 0.000 1.049 70 K CA 1.634 58.054 56.287 0.221 0.000 0.927 70 K CB -0.477 32.101 32.500 0.131 0.000 0.713 70 K HN 0.231 nan 8.250 nan 0.000 0.443 71 L N 1.204 122.505 121.223 0.131 0.000 2.046 71 L HA -0.117 4.228 4.340 0.008 0.000 0.208 71 L C 2.095 178.938 176.870 -0.045 0.000 1.077 71 L CA 1.365 56.255 54.840 0.084 0.000 0.747 71 L CB -0.759 41.337 42.059 0.061 0.000 0.896 71 L HN 0.312 nan 8.230 nan 0.000 0.432 72 L N -1.075 120.025 121.223 -0.204 0.000 2.013 72 L HA -0.250 4.095 4.340 0.008 0.000 0.212 72 L C 2.236 178.903 176.870 -0.338 0.000 1.073 72 L CA 2.048 56.539 54.840 -0.581 0.000 0.753 72 L CB -0.804 41.085 42.059 -0.284 0.000 0.890 72 L HN 0.240 nan 8.230 nan 0.000 0.432 73 F N -0.176 119.745 119.950 -0.048 0.000 2.128 73 F HA -0.162 4.372 4.527 0.010 0.000 0.295 73 F C 2.366 178.233 175.800 0.113 0.000 1.100 73 F CA 1.575 59.605 58.000 0.051 0.000 1.260 73 F CB -0.550 38.514 39.000 0.106 0.000 1.009 73 F HN 0.135 nan 8.300 nan 0.000 0.476 74 D N -0.810 119.788 120.400 0.331 0.000 2.104 74 D HA -0.256 4.389 4.640 0.008 0.000 0.194 74 D C 1.998 178.367 176.300 0.114 0.000 0.994 74 D CA 1.477 55.615 54.000 0.231 0.000 0.830 74 D CB -0.842 40.086 40.800 0.214 0.000 0.959 74 D HN 0.275 nan 8.370 nan 0.000 0.452 75 Y N 1.321 121.603 120.300 -0.031 0.000 2.274 75 Y HA -0.134 4.421 4.550 0.008 0.000 0.290 75 Y C 1.763 177.623 175.900 -0.068 0.000 1.145 75 Y CA 1.373 59.450 58.100 -0.038 0.000 1.203 75 Y CB 0.179 38.615 38.460 -0.040 0.000 0.984 75 Y HN -0.029 nan 8.280 nan 0.000 0.533 76 N N -2.478 116.203 118.700 -0.032 0.000 2.348 76 N HA -0.003 4.742 4.740 0.008 0.000 0.183 76 N C 1.317 176.808 175.510 -0.031 0.000 1.094 76 N CA 0.875 53.884 53.050 -0.069 0.000 0.885 76 N CB -0.108 38.273 38.487 -0.176 0.000 1.065 76 N HN 0.292 nan 8.380 nan 0.000 0.472 77 C N 0.877 120.184 119.300 0.012 0.000 2.551 77 C HA 0.335 4.800 4.460 0.008 0.000 0.277 77 C C 1.184 176.207 174.990 0.054 0.000 1.349 77 C CA -0.347 58.732 59.018 0.102 0.000 1.750 77 C CB -0.433 27.465 27.740 0.263 0.000 2.058 77 C HN 0.178 nan 8.230 nan 0.000 0.518 78 L N 0.661 121.841 121.223 -0.072 0.000 2.343 78 L HA 0.615 4.960 4.340 0.008 0.000 0.275 78 L C 1.223 178.049 176.870 -0.072 0.000 1.056 78 L CA 0.771 55.548 54.840 -0.106 0.000 0.804 78 L CB 0.820 42.757 42.059 -0.203 0.000 1.203 78 L HN 0.430 nan 8.230 nan 0.000 0.440 79 G N 1.393 110.166 108.800 -0.045 0.000 2.278 79 G HA2 -0.177 3.788 3.960 0.008 0.000 0.210 79 G HA3 -0.177 3.788 3.960 0.008 0.000 0.210 79 G C 0.475 175.365 174.900 -0.016 0.000 1.000 79 G CA -0.298 44.776 45.100 -0.044 0.000 0.635 79 G HN 0.989 nan 8.290 nan 0.000 0.495 80 G N -0.200 108.600 108.800 -0.000 0.000 2.611 80 G HA2 0.479 4.444 3.960 0.008 0.000 0.273 80 G HA3 0.479 4.444 3.960 0.008 0.000 0.273 80 G C 0.822 175.725 174.900 0.006 0.000 1.305 80 G CA 0.421 45.530 45.100 0.015 0.000 1.010 80 G HN 0.321 nan 8.290 nan 0.000 0.509 81 K N -0.536 119.872 120.400 0.014 0.000 2.296 81 K HA -0.001 4.324 4.320 0.008 0.000 0.200 81 K C 0.620 177.191 176.600 -0.048 0.000 1.048 81 K CA 0.684 56.973 56.287 0.003 0.000 0.966 81 K CB -0.071 32.454 32.500 0.042 0.000 0.754 81 K HN 0.656 nan 8.250 nan 0.000 0.466 82 N N 0.717 119.367 118.700 -0.084 0.000 2.725 82 N HA -0.204 4.541 4.740 0.008 0.000 0.249 82 N C 0.221 175.620 175.510 -0.184 0.000 1.103 82 N CA 0.145 53.090 53.050 -0.175 0.000 0.707 82 N CB -0.845 37.495 38.487 -0.245 0.000 1.043 82 N HN 0.222 nan 8.380 nan 0.000 0.553 83 N N 0.668 119.275 118.700 -0.154 0.000 2.104 83 N HA -0.097 4.648 4.740 0.008 0.000 0.190 83 N C 1.677 177.034 175.510 -0.254 0.000 1.024 83 N CA 1.328 54.270 53.050 -0.181 0.000 0.853 83 N CB -0.055 38.325 38.487 -0.178 0.000 1.008 83 N HN 0.512 nan 8.380 nan 0.000 0.424 84 R N -0.068 120.248 120.500 -0.307 0.000 2.075 84 R HA 0.018 4.363 4.340 0.008 0.000 0.232 84 R C 2.371 178.519 176.300 -0.254 0.000 1.126 84 R CA 1.212 57.115 56.100 -0.328 0.000 0.963 84 R CB -0.569 29.533 30.300 -0.330 0.000 0.858 84 R HN 0.211 nan 8.270 nan 0.000 0.435 85 G N 0.884 109.523 108.800 -0.269 0.000 2.421 85 G HA2 -0.235 3.730 3.960 0.008 0.000 0.216 85 G HA3 -0.235 3.730 3.960 0.008 0.000 0.216 85 G C 1.555 176.302 174.900 -0.256 0.000 1.171 85 G CA 0.875 45.781 45.100 -0.323 0.000 0.775 85 G HN 0.125 nan 8.290 nan 0.000 0.543 86 I N 0.507 120.945 120.570 -0.221 0.000 2.286 86 I HA -0.057 4.119 4.170 0.008 0.000 0.248 86 I C 2.673 178.732 176.117 -0.096 0.000 1.115 86 I CA 0.911 62.127 61.300 -0.141 0.000 1.392 86 I CB -0.839 37.090 38.000 -0.119 0.000 1.065 86 I HN 0.290 nan 8.210 nan 0.000 0.418 87 L N 0.417 121.565 121.223 -0.125 0.000 2.131 87 L HA -0.091 4.254 4.340 0.008 0.000 0.210 87 L C 2.469 179.301 176.870 -0.064 0.000 1.092 87 L CA 1.791 56.570 54.840 -0.102 0.000 0.759 87 L CB -0.650 41.321 42.059 -0.147 0.000 0.903 87 L HN 0.164 nan 8.230 nan 0.000 0.435 88 V N -0.873 118.995 119.914 -0.076 0.000 2.261 88 V HA -0.320 3.805 4.120 0.008 0.000 0.246 88 V C 2.624 178.753 176.094 0.058 0.000 1.047 88 V CA 1.970 64.249 62.300 -0.034 0.000 1.015 88 V CB -0.566 31.214 31.823 -0.071 0.000 0.642 88 V HN 0.386 nan 8.190 nan 0.000 0.446 89 I N -0.477 120.136 120.570 0.071 0.000 2.315 89 I HA -0.159 4.016 4.170 0.008 0.000 0.248 89 I C 2.745 179.022 176.117 0.266 0.000 1.117 89 I CA 1.483 62.916 61.300 0.222 0.000 1.404 89 I CB -1.572 36.527 38.000 0.165 0.000 1.071 89 I HN 0.526 nan 8.210 nan 0.000 0.419 90 L N -0.230 121.075 121.223 0.137 0.000 2.056 90 L HA -0.073 4.272 4.340 0.008 0.000 0.207 90 L C 2.807 179.751 176.870 0.123 0.000 1.078 90 L CA 2.446 57.360 54.840 0.123 0.000 0.749 90 L CB -1.596 40.482 42.059 0.032 0.000 0.901 90 L HN 0.333 nan 8.230 nan 0.000 0.433 91 I N -1.533 119.085 120.570 0.080 0.000 2.315 91 I HA -0.227 3.949 4.170 0.008 0.000 0.248 91 I C 2.561 178.731 176.117 0.089 0.000 1.117 91 I CA 1.396 62.725 61.300 0.049 0.000 1.404 91 I CB -1.287 36.712 38.000 -0.002 0.000 1.071 91 I HN 0.778 nan 8.210 nan 0.000 0.419 92 Y N 2.038 122.347 120.300 0.015 0.000 2.181 92 Y HA -0.236 4.319 4.550 0.009 0.000 0.288 92 Y C 2.635 178.529 175.900 -0.009 0.000 1.146 92 Y CA 2.392 60.485 58.100 -0.012 0.000 1.164 92 Y CB -0.735 37.713 38.460 -0.019 0.000 0.982 92 Y HN 0.353 nan 8.280 nan 0.000 0.515 93 E N -1.198 119.055 120.200 0.087 0.000 2.107 93 E HA -0.164 4.191 4.350 0.008 0.000 0.191 93 E C 2.232 178.847 176.600 0.024 0.000 0.982 93 E CA 1.419 57.855 56.400 0.059 0.000 0.809 93 E CB -1.881 28.047 29.700 0.380 0.000 0.756 93 E HN 0.755 nan 8.360 nan 0.000 0.459 94 Y N -0.141 120.209 120.300 0.083 0.000 2.544 94 Y HA 0.478 5.033 4.550 0.008 0.000 0.286 94 Y C 1.852 177.825 175.900 0.122 0.000 1.141 94 Y CA 0.649 58.818 58.100 0.115 0.000 1.299 94 Y CB -0.341 38.242 38.460 0.205 0.000 1.030 94 Y HN 0.218 nan 8.280 nan 0.000 0.543 101 N N 1.257 119.970 118.700 0.022 0.000 2.354 101 N HA 0.424 5.169 4.740 0.008 0.000 0.246 101 N C 1.522 177.171 175.510 0.232 0.000 1.285 101 N CA 0.153 53.276 53.050 0.122 0.000 0.925 101 N CB 0.600 39.134 38.487 0.078 0.000 1.174 101 N HN 1.409 nan 8.380 nan 0.000 0.478 102 S N -1.502 114.353 115.700 0.260 0.000 2.423 102 S HA -0.156 4.319 4.470 0.008 0.000 0.231 102 S C 2.049 176.799 174.600 0.251 0.000 1.014 102 S CA 1.834 60.217 58.200 0.305 0.000 0.965 102 S CB -0.556 62.760 63.200 0.193 0.000 0.785 102 S HN 0.735 nan 8.310 nan 0.000 0.495 103 S N 1.463 117.263 115.700 0.167 0.000 2.383 103 S HA -0.047 4.429 4.470 0.008 0.000 0.227 103 S C 2.238 176.913 174.600 0.126 0.000 1.026 103 S CA 1.521 59.803 58.200 0.138 0.000 0.981 103 S CB -0.789 62.467 63.200 0.094 0.000 0.818 103 S HN 0.896 nan 8.310 nan 0.000 0.472 104 E N -0.408 119.839 120.200 0.079 0.000 2.216 104 E HA -0.064 4.291 4.350 0.008 0.000 0.192 104 E C 1.521 178.097 176.600 -0.040 0.000 0.988 104 E CA 0.941 57.344 56.400 0.005 0.000 0.834 104 E CB -1.160 28.519 29.700 -0.036 0.000 0.772 104 E HN 0.920 nan 8.360 nan 0.000 0.479 105 W N 0.409 121.777 121.300 0.115 0.000 2.436 105 W HA 0.065 4.730 4.660 0.008 0.000 0.284 105 W C 2.380 178.936 176.519 0.061 0.000 1.225 105 W CA 0.930 58.327 57.345 0.088 0.000 1.271 105 W CB 0.518 30.045 29.460 0.111 0.000 1.114 105 W HN 0.381 nan 8.180 nan 0.000 0.559 106 E N 1.051 121.441 120.200 0.316 0.000 2.106 106 E HA -0.226 4.129 4.350 0.008 0.000 0.192 106 E C 2.434 179.142 176.600 0.179 0.000 0.984 106 E CA 1.867 58.435 56.400 0.279 0.000 0.806 106 E CB 0.044 29.913 29.700 0.282 0.000 0.750 106 E HN 0.246 nan 8.360 nan 0.000 0.458 107 K N 0.402 120.860 120.400 0.097 0.000 2.116 107 K HA 0.130 4.455 4.320 0.008 0.000 0.203 107 K C 2.005 178.514 176.600 -0.152 0.000 1.052 107 K CA 1.065 57.346 56.287 -0.010 0.000 0.952 107 K CB -0.754 31.749 32.500 0.004 0.000 0.729 107 K HN 0.264 nan 8.250 nan 0.000 0.446 108 A N 1.123 123.807 122.820 -0.226 0.000 1.873 108 A HA 0.289 4.614 4.320 0.008 0.000 0.215 108 A C 2.763 180.270 177.584 -0.128 0.000 1.186 108 A CA 1.987 53.808 52.037 -0.360 0.000 0.616 108 A CB -0.781 17.838 19.000 -0.635 0.000 0.823 108 A HN 0.870 nan 8.150 nan 0.000 0.442 109 A N -1.283 121.561 122.820 0.040 0.000 2.066 109 A HA -0.107 4.218 4.320 0.008 0.000 0.218 109 A C 2.281 179.773 177.584 -0.153 0.000 1.157 109 A CA 1.429 53.533 52.037 0.112 0.000 0.670 109 A CB -1.293 17.928 19.000 0.368 0.000 0.804 109 A HN 0.782 nan 8.150 nan 0.000 0.453 110 C N -0.288 118.690 119.300 -0.535 0.000 2.436 110 C HA -0.067 4.398 4.460 0.008 0.000 0.277 110 C C 2.548 177.221 174.990 -0.528 0.000 1.241 110 C CA 1.317 59.661 59.018 -1.124 0.000 1.721 110 C CB -1.452 25.742 27.740 -0.911 0.000 2.043 110 C HN 0.590 nan 8.230 nan 0.000 0.472 111 L N 1.256 122.307 121.223 -0.287 0.000 2.201 111 L HA -0.027 4.319 4.340 0.008 0.000 0.212 111 L C 3.014 179.853 176.870 -0.052 0.000 1.105 111 L CA 1.351 56.119 54.840 -0.119 0.000 0.775 111 L CB -0.857 41.179 42.059 -0.039 0.000 0.913 111 L HN 0.472 nan 8.230 nan 0.000 0.440 112 A N -0.207 122.539 122.820 -0.124 0.000 1.877 112 A HA -0.222 4.103 4.320 0.008 0.000 0.216 112 A C 1.929 179.380 177.584 -0.222 0.000 1.186 112 A CA 1.479 53.409 52.037 -0.179 0.000 0.620 112 A CB -0.900 17.963 19.000 -0.228 0.000 0.822 112 A HN 0.521 nan 8.150 nan 0.000 0.443 113 W N -0.957 120.281 121.300 -0.104 0.000 2.467 113 W HA -0.079 4.586 4.660 0.007 0.000 0.275 113 W C 2.473 178.959 176.519 -0.053 0.000 1.239 113 W CA 0.616 57.937 57.345 -0.040 0.000 1.266 113 W CB -0.411 29.049 29.460 0.000 0.000 1.112 113 W HN 0.349 nan 8.180 nan 0.000 0.576 114 C N -0.543 118.797 119.300 0.066 0.000 2.425 114 C HA -0.183 4.282 4.460 0.008 0.000 0.277 114 C C 2.706 177.782 174.990 0.143 0.000 1.280 114 C CA 0.948 59.951 59.018 -0.026 0.000 1.744 114 C CB -1.462 26.096 27.740 -0.303 0.000 1.989 114 C HN 0.209 nan 8.230 nan 0.000 0.491 115 I N 0.389 121.084 120.570 0.209 0.000 2.493 115 I HA -0.089 4.086 4.170 0.008 0.000 0.254 115 I C 2.458 178.630 176.117 0.091 0.000 1.160 115 I CA 1.197 62.590 61.300 0.156 0.000 1.445 115 I CB -1.214 36.789 38.000 0.006 0.000 1.086 115 I HN 0.486 nan 8.210 nan 0.000 0.433 116 E N 0.356 120.600 120.200 0.074 0.000 2.076 116 E HA -0.082 4.273 4.350 0.008 0.000 0.190 116 E C 2.526 179.215 176.600 0.148 0.000 0.979 116 E CA 1.077 57.538 56.400 0.102 0.000 0.807 116 E CB -0.448 29.319 29.700 0.110 0.000 0.761 116 E HN 0.530 nan 8.360 nan 0.000 0.454 117 I N 1.314 121.981 120.570 0.162 0.000 2.286 117 I HA -0.188 3.987 4.170 0.008 0.000 0.248 117 I C 2.549 178.625 176.117 -0.067 0.000 1.115 117 I CA 0.579 61.914 61.300 0.059 0.000 1.392 117 I CB -0.862 37.173 38.000 0.058 0.000 1.065 117 I HN 0.149 nan 8.210 nan 0.000 0.418 118 L N 0.688 121.870 121.223 -0.069 0.000 1.994 118 L HA -0.226 4.120 4.340 0.008 0.000 0.208 118 L C 2.608 179.266 176.870 -0.353 0.000 1.071 118 L CA 2.447 57.142 54.840 -0.242 0.000 0.745 118 L CB -1.030 40.960 42.059 -0.115 0.000 0.892 118 L HN 0.380 nan 8.230 nan 0.000 0.431 119 Q N -0.098 119.688 119.800 -0.023 0.000 2.077 119 Q HA -0.226 4.119 4.340 0.008 0.000 0.206 119 Q C 2.115 178.175 176.000 0.100 0.000 0.989 119 Q CA 2.519 58.425 55.803 0.173 0.000 0.853 119 Q CB -0.600 28.272 28.738 0.223 0.000 0.907 119 Q HN 0.604 nan 8.270 nan 0.000 0.418 120 A N 0.515 123.352 122.820 0.028 0.000 1.873 120 A HA -0.139 4.186 4.320 0.008 0.000 0.218 120 A C 2.380 179.945 177.584 -0.030 0.000 1.193 120 A CA 2.413 54.447 52.037 -0.005 0.000 0.629 120 A CB -1.496 17.468 19.000 -0.059 0.000 0.826 120 A HN 0.627 nan 8.150 nan 0.000 0.447 121 A N -1.201 121.554 122.820 -0.107 0.000 1.908 121 A HA -0.027 4.298 4.320 0.008 0.000 0.218 121 A C 1.940 179.542 177.584 0.029 0.000 1.181 121 A CA 1.730 53.713 52.037 -0.090 0.000 0.627 121 A CB -0.761 18.152 19.000 -0.146 0.000 0.818 121 A HN 0.442 nan 8.150 nan 0.000 0.445 122 F N 0.146 120.085 119.950 -0.017 0.000 2.095 122 F HA -0.133 4.398 4.527 0.007 0.000 0.298 122 F C 2.210 178.012 175.800 0.004 0.000 1.104 122 F CA 0.787 58.756 58.000 -0.052 0.000 1.232 122 F CB -1.055 37.854 39.000 -0.152 0.000 0.987 122 F HN 0.104 nan 8.300 nan 0.000 0.475 123 L N -0.838 120.525 121.223 0.233 0.000 2.017 123 L HA -0.226 4.119 4.340 0.008 0.000 0.208 123 L C 2.406 179.377 176.870 0.168 0.000 1.073 123 L CA 1.027 55.974 54.840 0.178 0.000 0.745 123 L CB -1.048 41.103 42.059 0.154 0.000 0.894 123 L HN -0.040 nan 8.230 nan 0.000 0.432 124 V N 0.207 120.216 119.914 0.158 0.000 2.295 124 V HA -0.300 3.825 4.120 0.008 0.000 0.246 124 V C 2.789 178.980 176.094 0.161 0.000 1.049 124 V CA 1.898 64.320 62.300 0.202 0.000 1.024 124 V CB -1.043 30.884 31.823 0.173 0.000 0.648 124 V HN 0.486 nan 8.190 nan 0.000 0.447 125 A N 0.155 123.052 122.820 0.128 0.000 1.902 125 A HA -0.304 4.021 4.320 0.008 0.000 0.217 125 A C 2.060 179.666 177.584 0.037 0.000 1.181 125 A CA 2.205 54.292 52.037 0.083 0.000 0.623 125 A CB -0.765 18.298 19.000 0.104 0.000 0.818 125 A HN 0.591 nan 8.150 nan 0.000 0.443 126 D N -0.406 120.031 120.400 0.063 0.000 2.178 126 D HA -0.135 4.510 4.640 0.008 0.000 0.201 126 D C 1.228 177.534 176.300 0.010 0.000 0.980 126 D CA 1.403 55.421 54.000 0.031 0.000 0.842 126 D CB -0.109 40.723 40.800 0.054 0.000 0.948 126 D HN 0.368 nan 8.370 nan 0.000 0.472 127 D N -0.654 119.769 120.400 0.037 0.000 2.194 127 D HA -0.074 4.571 4.640 0.008 0.000 0.204 127 D C 2.272 178.380 176.300 -0.321 0.000 0.964 127 D CA 0.334 54.352 54.000 0.030 0.000 0.846 127 D CB -0.086 40.857 40.800 0.237 0.000 0.962 127 D HN 0.211 nan 8.370 nan 0.000 0.490 128 I N 0.815 121.128 120.570 -0.428 0.000 2.142 128 I HA -0.216 3.959 4.170 0.008 0.000 0.240 128 I C 2.623 178.518 176.117 -0.371 0.000 1.078 128 I CA 0.921 61.818 61.300 -0.673 0.000 1.343 128 I CB -0.839 36.984 38.000 -0.294 0.000 1.046 128 I HN 0.172 nan 8.210 nan 0.000 0.405 129 M N -0.288 119.204 119.600 -0.180 0.000 2.132 129 M HA -0.169 4.316 4.480 0.008 0.000 0.263 129 M C 1.688 177.941 176.300 -0.078 0.000 1.065 129 M CA 1.726 56.967 55.300 -0.100 0.000 1.122 129 M CB -0.568 31.998 32.600 -0.056 0.000 1.365 129 M HN 0.231 nan 8.290 nan 0.000 0.411 130 D N 0.318 120.680 120.400 -0.064 0.000 2.340 130 D HA 0.044 4.689 4.640 0.008 0.000 0.220 130 D C -0.121 176.176 176.300 -0.004 0.000 1.039 130 D CA 0.342 54.329 54.000 -0.022 0.000 0.866 130 D CB 0.094 40.897 40.800 0.005 0.000 0.913 130 D HN 0.199 nan 8.370 nan 0.000 0.523 131 K N -0.007 120.366 120.400 -0.046 0.000 3.244 131 K HA -0.123 4.202 4.320 0.008 0.000 0.270 131 K C 0.606 177.324 176.600 0.197 0.000 1.016 131 K CA 0.351 56.678 56.287 0.067 0.000 0.754 131 K CB -1.764 30.788 32.500 0.087 0.000 1.326 131 K HN 0.212 nan 8.250 nan 0.000 0.465 132 G N 0.273 109.209 108.800 0.227 0.000 2.594 132 G HA2 0.322 4.287 3.960 0.008 0.000 0.243 132 G HA3 0.322 4.287 3.960 0.008 0.000 0.243 132 G C 0.880 175.956 174.900 0.294 0.000 1.229 132 G CA 0.283 45.527 45.100 0.239 0.000 0.843 132 G HN 0.457 nan 8.290 nan 0.000 0.578 133 E N 0.227 120.539 120.200 0.186 0.000 2.228 133 E HA 0.368 4.723 4.350 0.008 0.000 0.197 133 E C 1.009 177.708 176.600 0.165 0.000 0.909 133 E CA 0.481 56.974 56.400 0.154 0.000 0.911 133 E CB 0.124 29.890 29.700 0.111 0.000 0.887 133 E HN 0.424 nan 8.360 nan 0.000 0.481 134 M N -0.277 119.400 119.600 0.128 0.000 2.457 134 M HA 0.676 5.161 4.480 0.008 0.000 0.300 134 M C -0.951 175.406 176.300 0.095 0.000 1.141 134 M CA -0.721 54.634 55.300 0.093 0.000 0.901 134 M CB 2.162 34.776 32.600 0.023 0.000 1.687 134 M HN 0.225 nan 8.290 nan 0.000 0.449 135 R N 0.888 121.441 120.500 0.089 0.000 2.548 135 R HA 0.519 4.864 4.340 0.008 0.000 0.280 135 R C -0.725 175.588 176.300 0.020 0.000 1.061 135 R CA -0.402 55.743 56.100 0.075 0.000 0.915 135 R CB 1.508 31.883 30.300 0.125 0.000 1.210 135 R HN 0.743 nan 8.270 nan 0.000 0.442 136 R N 2.273 122.777 120.500 0.006 0.000 3.336 136 R HA -0.283 4.062 4.340 0.008 0.000 0.260 136 R C 0.048 176.314 176.300 -0.057 0.000 1.032 136 R CA 1.014 57.099 56.100 -0.026 0.000 0.693 136 R CB -2.644 27.629 30.300 -0.045 0.000 1.134 136 R HN 1.146 nan 8.270 nan 0.000 0.433 137 N N -0.690 117.981 118.700 -0.048 0.000 2.741 137 N HA -0.283 4.462 4.740 0.008 0.000 0.251 137 N C 0.021 175.460 175.510 -0.118 0.000 1.112 137 N CA 2.161 55.168 53.050 -0.072 0.000 0.750 137 N CB -1.220 37.230 38.487 -0.061 0.000 1.119 137 N HN 0.842 nan 8.380 nan 0.000 0.561 138 K N -2.491 117.838 120.400 -0.119 0.000 2.555 138 K HA 0.597 4.922 4.320 0.008 0.000 0.279 138 K C -0.703 175.872 176.600 -0.042 0.000 0.986 138 K CA -0.971 55.218 56.287 -0.162 0.000 0.880 138 K CB 1.132 33.554 32.500 -0.130 0.000 1.474 138 K HN 0.149 nan 8.250 nan 0.000 0.433 139 Y N 0.402 120.797 120.300 0.159 0.000 2.805 139 Y HA -0.062 4.494 4.550 0.011 0.000 0.337 139 Y C 0.681 176.734 175.900 0.255 0.000 1.252 139 Y CA -0.501 57.694 58.100 0.157 0.000 1.515 139 Y CB 0.362 38.888 38.460 0.109 0.000 1.305 139 Y HN 0.395 nan 8.280 nan 0.000 0.600 140 C N 4.643 124.150 119.300 0.344 0.000 2.648 140 C HA -0.160 4.305 4.460 0.008 0.000 0.419 140 C C 2.003 177.201 174.990 0.346 0.000 1.352 140 C CA -0.921 58.314 59.018 0.362 0.000 1.816 140 C CB -0.570 27.385 27.740 0.358 0.000 2.598 140 C HN 1.125 nan 8.230 nan 0.000 0.598 141 W N 3.070 124.546 121.300 0.294 0.000 2.290 141 W HA -0.291 4.376 4.660 0.013 0.000 0.318 141 W C 2.037 178.597 176.519 0.068 0.000 1.248 141 W CA 2.465 59.896 57.345 0.143 0.000 1.263 141 W CB -0.515 29.059 29.460 0.190 0.000 1.147 141 W HN 1.017 nan 8.180 nan 0.000 0.494 142 Y N -0.198 120.155 120.300 0.089 0.000 2.421 142 Y HA -0.092 4.456 4.550 -0.003 0.000 0.292 142 Y C 2.148 177.984 175.900 -0.106 0.000 1.136 142 Y CA 1.504 59.577 58.100 -0.044 0.000 1.255 142 Y CB -1.236 37.270 38.460 0.078 0.000 0.991 142 Y HN -0.097 nan 8.280 nan 0.000 0.552 143 L N 0.177 120.912 121.223 -0.812 0.000 2.313 143 L HA -0.007 4.339 4.340 0.008 0.000 0.214 143 L C 0.373 176.979 176.870 -0.439 0.000 1.119 143 L CA -0.144 54.264 54.840 -0.719 0.000 0.809 143 L CB -0.224 41.474 42.059 -0.602 0.000 0.933 143 L HN 0.168 nan 8.230 nan 0.000 0.449 144 L N 0.745 121.712 121.223 -0.427 0.000 2.525 144 L HA -0.076 4.269 4.340 0.008 0.000 0.278 144 L C 1.523 178.188 176.870 -0.341 0.000 1.218 144 L CA 0.713 55.307 54.840 -0.409 0.000 0.878 144 L CB 0.129 41.872 42.059 -0.527 0.000 1.127 144 L HN 0.021 nan 8.230 nan 0.000 0.492 145 K N 1.644 121.880 120.400 -0.272 0.000 2.288 145 K HA -0.058 4.267 4.320 0.008 0.000 0.201 145 K C 0.825 177.319 176.600 -0.177 0.000 1.048 145 K CA 0.853 57.020 56.287 -0.200 0.000 0.956 145 K CB 0.140 32.542 32.500 -0.163 0.000 0.746 145 K HN 0.598 nan 8.250 nan 0.000 0.461 146 D N 0.167 120.443 120.400 -0.207 0.000 2.348 146 D HA -0.032 4.613 4.640 0.008 0.000 0.211 146 D C 1.652 177.850 176.300 -0.171 0.000 0.998 146 D CA 0.410 54.312 54.000 -0.163 0.000 0.873 146 D CB 0.599 41.310 40.800 -0.147 0.000 0.925 146 D HN -0.068 nan 8.370 nan 0.000 0.524 147 V N 0.044 119.778 119.914 -0.299 0.000 2.868 147 V HA 0.061 4.186 4.120 0.008 0.000 0.227 147 V C 0.466 176.445 176.094 -0.190 0.000 1.136 147 V CA 0.154 62.253 62.300 -0.334 0.000 1.206 147 V CB -0.065 31.226 31.823 -0.886 0.000 0.997 147 V HN 0.096 nan 8.190 nan 0.000 0.505 148 E N -0.677 119.399 120.200 -0.207 0.000 9.214 148 E HA -0.221 4.134 4.350 0.008 0.000 0.465 148 E C 0.829 177.454 176.600 0.041 0.000 1.407 148 E CA 0.465 56.819 56.400 -0.076 0.000 2.446 148 E CB -0.842 28.828 29.700 -0.050 0.000 1.031 148 E HN 0.442 nan 8.360 nan 0.000 0.329 149 T N 0.395 115.026 114.554 0.129 0.000 2.674 149 T HA -0.225 4.130 4.350 0.008 0.000 0.265 149 T C 1.682 176.448 174.700 0.111 0.000 1.039 149 T CA 1.710 63.909 62.100 0.164 0.000 1.150 149 T CB -0.198 68.753 68.868 0.138 0.000 0.864 149 T HN 0.409 nan 8.240 nan 0.000 0.427 150 K N 0.879 121.324 120.400 0.075 0.000 2.031 150 K HA -0.300 4.025 4.320 0.008 0.000 0.228 150 K C 2.214 178.867 176.600 0.089 0.000 1.050 150 K CA 2.168 58.493 56.287 0.063 0.000 0.980 150 K CB -0.217 32.303 32.500 0.033 0.000 0.738 150 K HN 0.193 nan 8.250 nan 0.000 0.451 151 N N -0.370 118.384 118.700 0.090 0.000 2.216 151 N HA -0.090 4.655 4.740 0.008 0.000 0.183 151 N C 1.624 177.295 175.510 0.267 0.000 1.017 151 N CA 1.178 54.322 53.050 0.156 0.000 0.861 151 N CB -0.269 38.305 38.487 0.146 0.000 0.986 151 N HN 0.349 nan 8.380 nan 0.000 0.428 152 A N 0.760 123.729 122.820 0.247 0.000 1.978 152 A HA -0.084 4.241 4.320 0.008 0.000 0.220 152 A C 2.489 180.239 177.584 0.277 0.000 1.170 152 A CA 1.173 53.426 52.037 0.361 0.000 0.636 152 A CB -0.627 18.582 19.000 0.348 0.000 0.810 152 A HN 0.103 nan 8.150 nan 0.000 0.448 153 V N 0.533 120.561 119.914 0.190 0.000 2.307 153 V HA -0.232 3.893 4.120 0.008 0.000 0.245 153 V C 2.430 178.621 176.094 0.161 0.000 1.045 153 V CA 2.241 64.626 62.300 0.143 0.000 1.024 153 V CB -1.006 30.877 31.823 0.099 0.000 0.651 153 V HN 0.689 nan 8.190 nan 0.000 0.449 154 N N 0.555 119.365 118.700 0.183 0.000 2.120 154 N HA -0.180 4.565 4.740 0.008 0.000 0.188 154 N C 1.442 177.109 175.510 0.261 0.000 1.024 154 N CA 1.653 54.825 53.050 0.204 0.000 0.852 154 N CB -0.257 38.351 38.487 0.202 0.000 1.003 154 N HN 0.447 nan 8.380 nan 0.000 0.424 155 D N -0.681 119.913 120.400 0.325 0.000 2.219 155 D HA -0.064 4.581 4.640 0.008 0.000 0.205 155 D C 1.990 178.405 176.300 0.191 0.000 0.970 155 D CA 0.385 54.597 54.000 0.355 0.000 0.851 155 D CB -0.242 40.850 40.800 0.487 0.000 0.943 155 D HN 0.091 nan 8.370 nan 0.000 0.488 156 V N 0.858 120.874 119.914 0.169 0.000 2.287 156 V HA -0.234 3.891 4.120 0.008 0.000 0.248 156 V C 2.509 178.670 176.094 0.112 0.000 1.053 156 V CA 1.317 63.680 62.300 0.105 0.000 1.027 156 V CB -0.404 31.481 31.823 0.104 0.000 0.646 156 V HN 0.151 nan 8.190 nan 0.000 0.447 157 L N -1.109 120.199 121.223 0.142 0.000 2.217 157 L HA -0.110 4.235 4.340 0.008 0.000 0.211 157 L C 2.207 179.193 176.870 0.193 0.000 1.107 157 L CA 1.060 56.006 54.840 0.177 0.000 0.783 157 L CB -0.486 41.663 42.059 0.151 0.000 0.919 157 L HN 0.299 nan 8.230 nan 0.000 0.442 158 L N -0.556 120.770 121.223 0.172 0.000 1.976 158 L HA -0.219 4.126 4.340 0.008 0.000 0.209 158 L C 2.368 179.250 176.870 0.020 0.000 1.071 158 L CA 1.708 56.635 54.840 0.146 0.000 0.746 158 L CB -0.298 41.873 42.059 0.186 0.000 0.890 158 L HN 0.089 nan 8.230 nan 0.000 0.432 159 L N -1.530 119.648 121.223 -0.075 0.000 2.043 159 L HA -0.301 4.044 4.340 0.008 0.000 0.212 159 L C 2.550 179.339 176.870 -0.134 0.000 1.075 159 L CA 1.783 56.471 54.840 -0.252 0.000 0.752 159 L CB -0.854 41.024 42.059 -0.302 0.000 0.891 159 L HN 0.388 nan 8.230 nan 0.000 0.432 160 Y N 0.983 121.214 120.300 -0.116 0.000 2.145 160 Y HA -0.250 4.306 4.550 0.009 0.000 0.286 160 Y C 2.513 178.441 175.900 0.046 0.000 1.145 160 Y CA 1.692 59.760 58.100 -0.053 0.000 1.148 160 Y CB -0.300 38.164 38.460 0.007 0.000 0.981 160 Y HN 0.212 nan 8.280 nan 0.000 0.507 161 N N -0.335 118.387 118.700 0.037 0.000 2.396 161 N HA -0.135 4.610 4.740 0.008 0.000 0.180 161 N C 2.029 177.505 175.510 -0.057 0.000 1.028 161 N CA 1.212 54.288 53.050 0.044 0.000 0.893 161 N CB -0.232 38.345 38.487 0.149 0.000 0.967 161 N HN 0.517 nan 8.380 nan 0.000 0.440 162 S N 1.380 116.915 115.700 -0.274 0.000 2.368 162 S HA -0.093 4.383 4.470 0.008 0.000 0.225 162 S C 2.079 176.436 174.600 -0.405 0.000 1.030 162 S CA 0.505 58.321 58.200 -0.640 0.000 0.999 162 S CB -0.634 61.901 63.200 -1.108 0.000 0.844 162 S HN 0.192 nan 8.310 nan 0.000 0.459 163 I N 0.659 120.970 120.570 -0.432 0.000 2.091 163 I HA -0.292 3.883 4.170 0.008 0.000 0.240 163 I C 2.458 178.202 176.117 -0.621 0.000 1.046 163 I CA 2.230 63.160 61.300 -0.616 0.000 1.306 163 I CB -0.674 36.752 38.000 -0.956 0.000 1.018 163 I HN 0.284 nan 8.210 nan 0.000 0.404 164 Y N 0.264 120.337 120.300 -0.379 0.000 2.293 164 Y HA -0.208 4.347 4.550 0.008 0.000 0.291 164 Y C 2.493 178.315 175.900 -0.130 0.000 1.137 164 Y CA 1.241 59.178 58.100 -0.272 0.000 1.202 164 Y CB -0.485 37.826 38.460 -0.248 0.000 0.990 164 Y HN 0.064 nan 8.280 nan 0.000 0.537 165 K N 0.941 121.355 120.400 0.024 0.000 2.002 165 K HA -0.128 4.197 4.320 0.008 0.000 0.209 165 K C 1.774 178.393 176.600 0.031 0.000 1.048 165 K CA 1.408 57.709 56.287 0.023 0.000 0.930 165 K CB -0.591 31.962 32.500 0.087 0.000 0.714 165 K HN 0.274 nan 8.250 nan 0.000 0.438 166 L N 0.121 121.347 121.223 0.005 0.000 2.083 166 L HA -0.178 4.167 4.340 0.008 0.000 0.209 166 L C 2.432 179.358 176.870 0.095 0.000 1.083 166 L CA 0.888 55.775 54.840 0.079 0.000 0.752 166 L CB -0.463 41.573 42.059 -0.038 0.000 0.899 166 L HN 0.092 nan 8.230 nan 0.000 0.433 167 I N -0.447 120.097 120.570 -0.043 0.000 2.226 167 I HA -0.246 3.929 4.170 0.008 0.000 0.245 167 I C 2.590 178.836 176.117 0.214 0.000 1.100 167 I CA 1.440 62.751 61.300 0.019 0.000 1.374 167 I CB -0.940 36.986 38.000 -0.123 0.000 1.057 167 I HN 0.456 nan 8.210 nan 0.000 0.413 168 E N 0.721 121.045 120.200 0.206 0.000 2.051 168 E HA -0.231 4.124 4.350 0.008 0.000 0.192 168 E C 2.286 178.863 176.600 -0.038 0.000 0.991 168 E CA 1.678 58.158 56.400 0.133 0.000 0.799 168 E CB -0.182 29.594 29.700 0.127 0.000 0.748 168 E HN 0.644 nan 8.360 nan 0.000 0.449 169 I N -0.212 120.350 120.570 -0.014 0.000 2.286 169 I HA -0.266 3.909 4.170 0.008 0.000 0.248 169 I C 1.547 177.496 176.117 -0.280 0.000 1.115 169 I CA 1.227 62.432 61.300 -0.159 0.000 1.392 169 I CB -0.138 37.753 38.000 -0.182 0.000 1.065 169 I HN 0.200 nan 8.210 nan 0.000 0.418 170 Y N -1.277 119.008 120.300 -0.025 0.000 2.498 170 Y HA 0.219 4.774 4.550 0.008 0.000 0.259 170 Y C 1.517 177.394 175.900 -0.038 0.000 1.086 170 Y CA 0.148 58.242 58.100 -0.010 0.000 1.287 170 Y CB 0.465 38.938 38.460 0.022 0.000 1.146 170 Y HN -0.035 nan 8.280 nan 0.000 0.523 171 L N -0.327 120.934 121.223 0.063 0.000 3.086 171 L HA 0.218 4.563 4.340 0.008 0.000 0.274 171 L C 2.094 178.801 176.870 -0.272 0.000 1.184 171 L CA 0.090 54.940 54.840 0.016 0.000 1.002 171 L CB 0.070 42.228 42.059 0.165 0.000 1.383 171 L HN 0.020 nan 8.230 nan 0.000 0.582 172 R N -0.317 119.846 120.500 -0.561 0.000 2.170 172 R HA -0.140 4.205 4.340 0.008 0.000 0.242 172 R C 0.747 176.688 176.300 -0.599 0.000 1.145 172 R CA 2.170 57.620 56.100 -1.084 0.000 0.984 172 R CB -0.678 29.241 30.300 -0.636 0.000 0.869 172 R HN 0.420 nan 8.270 nan 0.000 0.455 173 N N 0.246 118.773 118.700 -0.289 0.000 2.280 173 N HA 0.041 4.786 4.740 0.008 0.000 0.192 173 N C -0.570 174.902 175.510 -0.064 0.000 1.109 173 N CA -0.299 52.666 53.050 -0.142 0.000 0.855 173 N CB 0.411 38.840 38.487 -0.096 0.000 0.974 173 N HN 0.225 nan 8.380 nan 0.000 0.482 174 E N 0.436 120.609 120.200 -0.045 0.000 2.319 174 E HA 0.056 4.411 4.350 0.008 0.000 0.268 174 E C 0.856 177.504 176.600 0.079 0.000 1.050 174 E CA -0.035 56.386 56.400 0.034 0.000 0.878 174 E CB 1.413 31.152 29.700 0.065 0.000 1.066 174 E HN 0.169 nan 8.360 nan 0.000 0.406 175 S N 0.075 115.820 115.700 0.074 0.000 2.383 175 S HA -0.141 4.334 4.470 0.008 0.000 0.227 175 S C 1.976 176.638 174.600 0.103 0.000 1.026 175 S CA 1.107 59.355 58.200 0.080 0.000 0.981 175 S CB -0.675 62.560 63.200 0.058 0.000 0.818 175 S HN 0.696 nan 8.310 nan 0.000 0.472 176 C N -0.469 118.896 119.300 0.108 0.000 2.539 176 C HA 0.344 4.809 4.460 0.008 0.000 0.271 176 C C 2.072 177.140 174.990 0.130 0.000 1.412 176 C CA -0.586 58.492 59.018 0.100 0.000 1.729 176 C CB -2.459 25.335 27.740 0.089 0.000 1.739 176 C HN 0.507 nan 8.230 nan 0.000 0.570 177 Y N 2.751 123.067 120.300 0.026 0.000 2.053 177 Y HA -0.189 4.366 4.550 0.008 0.000 0.277 177 Y C 2.324 178.246 175.900 0.036 0.000 1.159 177 Y CA 2.315 60.431 58.100 0.026 0.000 1.125 177 Y CB -0.707 37.765 38.460 0.020 0.000 0.969 177 Y HN 0.242 nan 8.280 nan 0.000 0.492 178 V N 0.690 120.547 119.914 -0.094 0.000 2.407 178 V HA -0.278 3.847 4.120 0.008 0.000 0.248 178 V C 2.101 178.137 176.094 -0.097 0.000 1.055 178 V CA 2.157 64.353 62.300 -0.174 0.000 1.049 178 V CB -0.689 31.106 31.823 -0.046 0.000 0.662 178 V HN 0.416 nan 8.190 nan 0.000 0.455 179 D N -0.001 120.379 120.400 -0.034 0.000 2.144 179 D HA -0.118 4.527 4.640 0.008 0.000 0.199 179 D C 2.179 178.479 176.300 -0.001 0.000 0.984 179 D CA 1.179 55.167 54.000 -0.020 0.000 0.834 179 D CB -0.098 40.690 40.800 -0.020 0.000 0.955 179 D HN 0.348 nan 8.370 nan 0.000 0.465 180 V N 1.356 121.277 119.914 0.012 0.000 2.307 180 V HA -0.196 3.929 4.120 0.008 0.000 0.245 180 V C 2.583 178.757 176.094 0.133 0.000 1.045 180 V CA 0.954 63.301 62.300 0.079 0.000 1.024 180 V CB -0.323 31.550 31.823 0.084 0.000 0.651 180 V HN 0.136 nan 8.190 nan 0.000 0.449 181 I N 0.691 121.254 120.570 -0.013 0.000 2.118 181 I HA -0.330 3.845 4.170 0.008 0.000 0.241 181 I C 2.653 178.884 176.117 0.189 0.000 1.070 181 I CA 1.876 63.211 61.300 0.058 0.000 1.327 181 I CB -0.619 37.299 38.000 -0.137 0.000 1.034 181 I HN 0.310 nan 8.210 nan 0.000 0.405 182 A N 0.059 122.930 122.820 0.084 0.000 1.972 182 A HA -0.190 4.135 4.320 0.008 0.000 0.219 182 A C 2.358 180.022 177.584 0.133 0.000 1.169 182 A CA 2.338 54.429 52.037 0.090 0.000 0.635 182 A CB -1.034 17.986 19.000 0.033 0.000 0.810 182 A HN 0.434 nan 8.150 nan 0.000 0.446 183 T N -0.632 113.998 114.554 0.127 0.000 2.708 183 T HA -0.114 4.241 4.350 0.008 0.000 0.266 183 T C 1.547 176.318 174.700 0.119 0.000 1.037 183 T CA 1.600 63.754 62.100 0.090 0.000 1.146 183 T CB -0.438 68.426 68.868 -0.006 0.000 0.865 183 T HN 0.404 nan 8.240 nan 0.000 0.435 184 F N 1.164 121.164 119.950 0.083 0.000 2.134 184 F HA -0.007 4.525 4.527 0.008 0.000 0.299 184 F C 2.705 178.656 175.800 0.251 0.000 1.097 184 F CA 1.095 59.164 58.000 0.114 0.000 1.264 184 F CB -0.234 38.731 39.000 -0.058 0.000 1.001 184 F HN -0.080 nan 8.300 nan 0.000 0.479 185 R N 0.516 121.290 120.500 0.456 0.000 2.073 185 R HA -0.139 4.206 4.340 0.008 0.000 0.234 185 R C 1.905 178.349 176.300 0.240 0.000 1.134 185 R CA 1.830 58.144 56.100 0.358 0.000 0.952 185 R CB -0.541 29.885 30.300 0.211 0.000 0.850 185 R HN 0.136 nan 8.270 nan 0.000 0.433 186 D N -0.313 120.195 120.400 0.179 0.000 2.117 186 D HA -0.084 4.561 4.640 0.008 0.000 0.198 186 D C 1.677 178.041 176.300 0.108 0.000 0.982 186 D CA 1.518 55.586 54.000 0.112 0.000 0.828 186 D CB -0.297 40.560 40.800 0.095 0.000 0.967 186 D HN 0.310 nan 8.370 nan 0.000 0.464 187 A N 0.346 123.273 122.820 0.179 0.000 1.972 187 A HA -0.135 4.190 4.320 0.008 0.000 0.219 187 A C 2.322 180.060 177.584 0.256 0.000 1.169 187 A CA 1.826 54.004 52.037 0.235 0.000 0.635 187 A CB -0.733 18.419 19.000 0.253 0.000 0.810 187 A HN 0.199 nan 8.150 nan 0.000 0.446 188 T N 0.292 115.019 114.554 0.288 0.000 2.812 188 T HA -0.020 4.335 4.350 0.008 0.000 0.264 188 T C 1.811 176.620 174.700 0.182 0.000 1.042 188 T CA 1.211 63.510 62.100 0.332 0.000 1.140 188 T CB -0.322 68.803 68.868 0.429 0.000 0.870 188 T HN 0.353 nan 8.240 nan 0.000 0.445 189 L N 0.308 121.608 121.223 0.128 0.000 2.042 189 L HA -0.151 4.194 4.340 0.008 0.000 0.210 189 L C 2.638 179.523 176.870 0.025 0.000 1.076 189 L CA 1.401 56.272 54.840 0.052 0.000 0.749 189 L CB -0.342 41.736 42.059 0.032 0.000 0.893 189 L HN 0.165 nan 8.230 nan 0.000 0.432 190 K N -0.581 119.832 120.400 0.023 0.000 2.057 190 K HA -0.138 4.187 4.320 0.008 0.000 0.207 190 K C 2.015 178.679 176.600 0.106 0.000 1.049 190 K CA 1.860 58.177 56.287 0.050 0.000 0.931 190 K CB -0.398 32.018 32.500 -0.141 0.000 0.714 190 K HN 0.259 nan 8.250 nan 0.000 0.440 191 T N 0.997 115.601 114.554 0.083 0.000 2.746 191 T HA -0.107 4.248 4.350 0.008 0.000 0.267 191 T C 1.821 176.465 174.700 -0.093 0.000 1.039 191 T CA 1.349 63.428 62.100 -0.035 0.000 1.142 191 T CB -0.265 68.463 68.868 -0.232 0.000 0.866 191 T HN 0.108 nan 8.240 nan 0.000 0.444 192 I N 0.280 120.823 120.570 -0.046 0.000 2.163 192 I HA -0.164 4.011 4.170 0.008 0.000 0.243 192 I C 2.181 178.290 176.117 -0.013 0.000 1.085 192 I CA 1.238 62.516 61.300 -0.038 0.000 1.347 192 I CB -0.353 37.634 38.000 -0.022 0.000 1.044 192 I HN 0.150 nan 8.210 nan 0.000 0.408 193 I N 0.822 121.380 120.570 -0.021 0.000 2.315 193 I HA -0.172 4.003 4.170 0.008 0.000 0.248 193 I C 2.544 178.659 176.117 -0.002 0.000 1.117 193 I CA 1.606 62.886 61.300 -0.033 0.000 1.404 193 I CB -0.916 37.009 38.000 -0.125 0.000 1.071 193 I HN 0.173 nan 8.210 nan 0.000 0.419 194 G N -0.682 108.126 108.800 0.013 0.000 2.418 194 G HA2 -0.327 3.638 3.960 0.008 0.000 0.217 194 G HA3 -0.327 3.638 3.960 0.008 0.000 0.217 194 G C 1.582 176.468 174.900 -0.023 0.000 1.158 194 G CA 0.917 46.035 45.100 0.030 0.000 0.771 194 G HN 0.354 nan 8.290 nan 0.000 0.545 195 Q N 0.226 120.001 119.800 -0.042 0.000 2.084 195 Q HA -0.157 4.188 4.340 0.008 0.000 0.202 195 Q C 2.155 178.126 176.000 -0.050 0.000 0.978 195 Q CA 2.215 57.978 55.803 -0.066 0.000 0.844 195 Q CB -0.716 27.963 28.738 -0.099 0.000 0.898 195 Q HN 0.709 nan 8.270 nan 0.000 0.426 196 H N -0.475 118.538 119.070 -0.096 0.000 2.319 196 H HA -0.106 4.455 4.556 0.008 0.000 0.297 196 H C 1.646 176.885 175.328 -0.148 0.000 1.097 196 H CA 2.194 58.186 56.048 -0.094 0.000 1.285 196 H CB -0.216 29.507 29.762 -0.064 0.000 1.368 196 H HN 0.330 nan 8.280 nan 0.000 0.495 197 L N -0.367 120.758 121.223 -0.164 0.000 2.093 197 L HA -0.114 4.232 4.340 0.008 0.000 0.208 197 L C 2.187 178.854 176.870 -0.337 0.000 1.085 197 L CA 1.456 56.123 54.840 -0.288 0.000 0.755 197 L CB -0.382 41.598 42.059 -0.132 0.000 0.904 197 L HN 0.350 nan 8.230 nan 0.000 0.435 198 D N -0.471 119.796 120.400 -0.222 0.000 2.178 198 D HA -0.148 4.497 4.640 0.008 0.000 0.201 198 D C 1.946 178.119 176.300 -0.211 0.000 0.980 198 D CA 1.357 55.245 54.000 -0.187 0.000 0.842 198 D CB 0.246 40.983 40.800 -0.105 0.000 0.948 198 D HN 0.191 nan 8.370 nan 0.000 0.472 199 T N -0.995 113.412 114.554 -0.246 0.000 3.009 199 T HA 0.057 4.412 4.350 0.008 0.000 0.258 199 T C 1.304 175.831 174.700 -0.290 0.000 1.063 199 T CA 0.456 62.426 62.100 -0.218 0.000 1.139 199 T CB 0.092 68.851 68.868 -0.181 0.000 0.890 199 T HN 0.143 nan 8.240 nan 0.000 0.471 200 N N 0.372 118.774 118.700 -0.497 0.000 2.171 200 N HA 0.170 4.915 4.740 0.008 0.000 0.212 200 N C 1.540 176.540 175.510 -0.850 0.000 1.184 200 N CA 0.019 52.700 53.050 -0.615 0.000 0.888 200 N CB 0.380 38.403 38.487 -0.773 0.000 1.038 200 N HN 0.152 nan 8.380 nan 0.000 0.517 201 I N 0.315 120.438 120.570 -0.745 0.000 2.248 201 I HA -0.158 4.017 4.170 0.008 0.000 0.248 201 I C 0.965 176.818 176.117 -0.440 0.000 1.107 201 I CA 1.422 62.295 61.300 -0.711 0.000 1.373 201 I CB -0.789 36.778 38.000 -0.722 0.000 1.055 201 I HN 0.060 nan 8.210 nan 0.000 0.418 202 F N 1.027 120.886 119.950 -0.151 0.000 2.678 202 F HA 0.376 4.906 4.527 0.006 0.000 0.305 202 F C 1.587 177.370 175.800 -0.028 0.000 1.090 202 F CA -0.104 57.862 58.000 -0.057 0.000 1.272 202 F CB -1.025 37.957 39.000 -0.029 0.000 1.060 202 F HN 0.202 nan 8.300 nan 0.000 0.576 203 S N -0.271 115.478 115.700 0.081 0.000 2.576 203 S HA -0.008 4.467 4.470 0.008 0.000 0.272 203 S C 1.160 175.848 174.600 0.147 0.000 1.352 203 S CA -0.476 57.776 58.200 0.086 0.000 1.021 203 S CB 0.840 64.056 63.200 0.027 0.000 0.887 203 S HN 0.241 nan 8.310 nan 0.000 0.542 204 D N 2.052 122.519 120.400 0.112 0.000 2.218 204 D HA -0.069 4.576 4.640 0.008 0.000 0.204 204 D C 2.224 178.590 176.300 0.110 0.000 0.976 204 D CA 1.665 55.724 54.000 0.099 0.000 0.853 204 D CB -0.383 40.457 40.800 0.066 0.000 0.939 204 D HN 0.829 nan 8.370 nan 0.000 0.481 205 K N 0.473 120.961 120.400 0.145 0.000 2.283 205 K HA -0.127 4.198 4.320 0.008 0.000 0.202 205 K C 1.495 178.160 176.600 0.108 0.000 1.048 205 K CA 0.802 57.166 56.287 0.130 0.000 0.948 205 K CB -1.007 31.594 32.500 0.169 0.000 0.742 205 K HN 0.341 nan 8.250 nan 0.000 0.458 206 Y N -0.120 120.190 120.300 0.017 0.000 2.524 206 Y HA 0.280 4.835 4.550 0.009 0.000 0.266 206 Y C 2.866 178.785 175.900 0.032 0.000 1.180 206 Y CA 0.204 58.314 58.100 0.017 0.000 1.244 206 Y CB 0.300 38.759 38.460 -0.002 0.000 1.125 206 Y HN 0.374 nan 8.280 nan 0.000 0.524 207 S N -0.255 115.529 115.700 0.139 0.000 2.348 207 S HA -0.055 4.421 4.470 0.008 0.000 0.219 207 S C 0.822 175.452 174.600 0.050 0.000 1.033 207 S CA 1.608 59.864 58.200 0.093 0.000 0.974 207 S CB 0.040 63.283 63.200 0.072 0.000 0.868 207 S HN 0.337 nan 8.310 nan 0.000 0.459 212 E N 1.048 121.243 120.200 -0.009 0.000 2.372 212 E HA 0.596 4.952 4.350 0.008 0.000 0.279 212 E C -0.780 175.822 176.600 0.003 0.000 0.946 212 E CA -0.525 55.871 56.400 -0.007 0.000 0.769 212 E CB 1.735 31.431 29.700 -0.006 0.000 1.230 212 E HN 0.337 nan 8.360 nan 0.000 0.442 213 I N 1.765 122.339 120.570 0.007 0.000 2.496 213 I HA 0.263 4.438 4.170 0.008 0.000 0.285 213 I C 0.252 176.377 176.117 0.014 0.000 1.080 213 I CA -0.705 60.605 61.300 0.017 0.000 1.404 213 I CB 1.054 39.069 38.000 0.025 0.000 1.403 213 I HN 0.752 nan 8.210 nan 0.000 0.539 214 D N 4.438 124.848 120.400 0.016 0.000 2.393 214 D HA 0.222 4.867 4.640 0.008 0.000 0.232 214 D C 1.089 177.397 176.300 0.014 0.000 1.192 214 D CA -0.405 53.603 54.000 0.013 0.000 0.882 214 D CB 1.200 42.008 40.800 0.013 0.000 1.038 214 D HN 0.437 nan 8.370 nan 0.000 0.499 215 V N 1.623 121.544 119.914 0.012 0.000 3.444 215 V HA 0.044 4.169 4.120 0.008 0.000 0.271 215 V C 0.893 176.994 176.094 0.011 0.000 1.188 215 V CA 0.695 63.002 62.300 0.012 0.000 1.168 215 V CB -0.507 31.322 31.823 0.010 0.000 0.810 215 V HN 0.397 nan 8.190 nan 0.000 0.500 216 N N 0.855 119.561 118.700 0.010 0.000 2.205 216 N HA 0.100 4.845 4.740 0.008 0.000 0.201 216 N C 0.315 175.832 175.510 0.010 0.000 1.128 216 N CA 0.118 53.174 53.050 0.009 0.000 0.867 216 N CB 0.045 38.537 38.487 0.008 0.000 0.996 216 N HN 0.471 nan 8.380 nan 0.000 0.503 217 N N 1.807 120.514 118.700 0.012 0.000 2.555 217 N HA 0.129 4.874 4.740 0.008 0.000 0.244 217 N C 0.552 176.070 175.510 0.014 0.000 1.114 217 N CA -0.039 53.018 53.050 0.013 0.000 0.963 217 N CB 0.058 38.554 38.487 0.015 0.000 1.276 217 N HN 0.165 nan 8.380 nan 0.000 0.510 218 I N 1.492 122.069 120.570 0.012 0.000 3.684 218 I HA 0.041 4.217 4.170 0.008 0.000 0.304 218 I C 0.422 176.546 176.117 0.012 0.000 1.278 218 I CA -0.174 61.134 61.300 0.012 0.000 1.272 218 I CB -0.141 37.865 38.000 0.011 0.000 1.029 218 I HN 0.383 nan 8.210 nan 0.000 0.458 219 N N 0.265 118.972 118.700 0.012 0.000 2.453 219 N HA 0.039 4.784 4.740 0.008 0.000 0.253 219 N C -0.007 175.511 175.510 0.013 0.000 1.252 219 N CA -0.013 53.044 53.050 0.012 0.000 0.917 219 N CB 0.919 39.413 38.487 0.012 0.000 1.117 219 N HN -0.067 nan 8.380 nan 0.000 0.442 224 P HA 0.760 nan 4.420 nan 0.000 0.274 224 P C -0.849 176.467 177.300 0.027 0.000 1.231 224 P CA -0.329 62.793 63.100 0.036 0.000 0.790 224 P CB 1.446 33.177 31.700 0.051 0.000 0.951 225 V N 1.356 121.281 119.914 0.019 0.000 3.159 225 V HA 0.344 4.469 4.120 0.008 0.000 0.308 225 V C -0.333 175.671 176.094 -0.149 0.000 1.190 225 V CA -0.932 61.347 62.300 -0.034 0.000 1.037 225 V CB 2.516 34.320 31.823 -0.031 0.000 1.060 225 V HN 0.450 nan 8.190 nan 0.000 0.437 226 I N 2.774 123.153 120.570 -0.320 0.000 2.529 226 I HA 0.318 4.493 4.170 0.008 0.000 0.284 226 I C 0.011 175.800 176.117 -0.547 0.000 1.082 226 I CA -0.361 60.443 61.300 -0.827 0.000 1.406 226 I CB 0.965 38.512 38.000 -0.756 0.000 1.405 226 I HN 0.869 nan 8.210 nan 0.000 0.548 227 D N 3.260 123.312 120.400 -0.581 0.000 2.303 227 D HA 0.362 5.007 4.640 0.008 0.000 0.236 227 D C 1.025 177.251 176.300 -0.122 0.000 1.068 227 D CA -0.494 53.428 54.000 -0.129 0.000 0.830 227 D CB 1.577 42.459 40.800 0.135 0.000 1.109 227 D HN 0.398 nan 8.370 nan 0.000 0.496 228 I N 0.921 121.412 120.570 -0.132 0.000 2.614 228 I HA -0.059 4.116 4.170 0.008 0.000 0.258 228 I C 2.020 178.078 176.117 -0.099 0.000 1.189 228 I CA 1.656 62.842 61.300 -0.190 0.000 1.462 228 I CB -2.332 35.645 38.000 -0.039 0.000 1.092 228 I HN 0.533 nan 8.210 nan 0.000 0.442 229 N N 0.353 119.050 118.700 -0.004 0.000 2.364 229 N HA -0.058 4.687 4.740 0.008 0.000 0.183 229 N C 1.648 177.183 175.510 0.042 0.000 1.022 229 N CA 1.937 55.004 53.050 0.027 0.000 0.883 229 N CB -0.485 38.031 38.487 0.048 0.000 0.965 229 N HN 0.560 nan 8.380 nan 0.000 0.438 230 M N 0.147 119.803 119.600 0.093 0.000 2.382 230 M HA 0.297 4.782 4.480 0.008 0.000 0.247 230 M C 0.286 176.630 176.300 0.074 0.000 1.104 230 M CA 0.130 55.490 55.300 0.101 0.000 1.030 230 M CB -0.337 32.334 32.600 0.119 0.000 1.424 230 M HN 0.224 nan 8.290 nan 0.000 0.486 231 I N 2.799 123.361 120.570 -0.012 0.000 2.270 231 I HA 0.162 4.337 4.170 0.008 0.000 0.300 231 I C 0.021 176.046 176.117 -0.153 0.000 1.186 231 I CA -0.559 60.636 61.300 -0.174 0.000 1.431 231 I CB -2.188 35.425 38.000 -0.646 0.000 1.485 231 I HN 0.534 nan 8.210 nan 0.000 0.650 232 N N 1.282 119.961 118.700 -0.036 0.000 2.823 232 N HA 0.372 5.117 4.740 0.008 0.000 0.251 232 N C 0.271 175.864 175.510 0.138 0.000 1.392 232 N CA -0.942 52.126 53.050 0.030 0.000 0.864 232 N CB 0.870 39.383 38.487 0.043 0.000 1.481 232 N HN 0.070 nan 8.380 nan 0.000 0.508 233 F N 0.419 120.363 119.950 -0.010 0.000 2.146 233 F HA 0.113 4.645 4.527 0.008 0.000 0.298 233 F C 2.128 178.009 175.800 0.135 0.000 1.096 233 F CA 1.522 59.557 58.000 0.057 0.000 1.275 233 F CB -0.176 38.844 39.000 0.032 0.000 1.008 233 F HN 0.748 nan 8.300 nan 0.000 0.480 234 G N -0.131 108.675 108.800 0.011 0.000 2.421 234 G HA2 -0.241 3.724 3.960 0.008 0.000 0.216 234 G HA3 -0.241 3.724 3.960 0.008 0.000 0.216 234 G C 1.640 176.506 174.900 -0.056 0.000 1.171 234 G CA 1.093 46.138 45.100 -0.091 0.000 0.775 234 G HN 0.308 nan 8.290 nan 0.000 0.543 235 V N -0.187 119.734 119.914 0.011 0.000 2.358 235 V HA -0.177 3.948 4.120 0.008 0.000 0.246 235 V C 2.284 178.392 176.094 0.023 0.000 1.047 235 V CA 1.772 64.080 62.300 0.014 0.000 1.035 235 V CB -0.623 31.210 31.823 0.016 0.000 0.658 235 V HN 0.505 nan 8.190 nan 0.000 0.452 236 Y N 1.150 121.418 120.300 -0.053 0.000 2.224 236 Y HA -0.250 4.305 4.550 0.008 0.000 0.289 236 Y C 2.445 178.321 175.900 -0.040 0.000 1.146 236 Y CA 1.866 59.954 58.100 -0.020 0.000 1.182 236 Y CB -0.154 38.349 38.460 0.072 0.000 0.983 236 Y HN 0.182 nan 8.280 nan 0.000 0.524 237 K N 0.120 120.437 120.400 -0.137 0.000 2.057 237 K HA -0.180 4.145 4.320 0.008 0.000 0.207 237 K C 1.921 178.446 176.600 -0.126 0.000 1.049 237 K CA 1.679 57.832 56.287 -0.223 0.000 0.931 237 K CB -0.328 31.968 32.500 -0.340 0.000 0.714 237 K HN 0.493 nan 8.250 nan 0.000 0.440 238 N N 0.319 118.986 118.700 -0.055 0.000 2.061 238 N HA -0.195 4.550 4.740 0.008 0.000 0.193 238 N C 1.883 177.461 175.510 0.115 0.000 1.030 238 N CA 1.502 54.593 53.050 0.069 0.000 0.856 238 N CB -0.147 38.364 38.487 0.039 0.000 1.023 238 N HN -0.026 nan 8.380 nan 0.000 0.424 239 I N 0.210 120.758 120.570 -0.037 0.000 2.163 239 I HA -0.126 4.049 4.170 0.008 0.000 0.240 239 I C 2.406 178.485 176.117 -0.064 0.000 1.081 239 I CA 0.737 61.997 61.300 -0.067 0.000 1.353 239 I CB -0.992 36.920 38.000 -0.147 0.000 1.054 239 I HN 0.090 nan 8.210 nan 0.000 0.407 240 V N -0.030 119.757 119.914 -0.212 0.000 2.358 240 V HA -0.225 3.900 4.120 0.008 0.000 0.246 240 V C 2.698 178.777 176.094 -0.024 0.000 1.047 240 V CA 1.956 64.148 62.300 -0.180 0.000 1.035 240 V CB -0.542 31.042 31.823 -0.398 0.000 0.658 240 V HN 0.477 nan 8.190 nan 0.000 0.452 241 I N -0.349 120.199 120.570 -0.037 0.000 2.163 241 I HA -0.290 3.885 4.170 0.008 0.000 0.243 241 I C 2.341 178.485 176.117 0.046 0.000 1.085 241 I CA 1.985 63.256 61.300 -0.047 0.000 1.347 241 I CB -1.324 36.600 38.000 -0.126 0.000 1.044 241 I HN 0.590 nan 8.210 nan 0.000 0.408 242 H N -0.307 118.849 119.070 0.142 0.000 2.363 242 H HA -0.103 4.458 4.556 0.008 0.000 0.301 242 H C 2.312 177.728 175.328 0.147 0.000 1.074 242 H CA 1.812 57.963 56.048 0.171 0.000 1.354 242 H CB -0.154 29.640 29.762 0.054 0.000 1.397 242 H HN 0.331 nan 8.280 nan 0.000 0.516 243 K N -0.273 120.242 120.400 0.191 0.000 2.057 243 K HA -0.092 4.233 4.320 0.008 0.000 0.206 243 K C 1.117 177.855 176.600 0.229 0.000 1.050 243 K CA 1.924 58.281 56.287 0.117 0.000 0.935 243 K CB 0.275 32.802 32.500 0.046 0.000 0.715 243 K HN 0.251 nan 8.250 nan 0.000 0.439 244 T N -0.940 113.766 114.554 0.254 0.000 3.058 244 T HA 0.214 4.569 4.350 0.008 0.000 0.247 244 T C 1.688 176.499 174.700 0.185 0.000 0.987 244 T CA 0.296 62.568 62.100 0.286 0.000 1.062 244 T CB 0.230 69.283 68.868 0.308 0.000 1.048 244 T HN 0.229 nan 8.240 nan 0.000 0.468 245 A N 0.548 123.482 122.820 0.190 0.000 1.969 245 A HA -0.005 4.320 4.320 0.008 0.000 0.218 245 A C 1.928 179.548 177.584 0.061 0.000 1.169 245 A CA 1.290 53.407 52.037 0.133 0.000 0.635 245 A CB -0.886 18.059 19.000 -0.092 0.000 0.810 245 A HN 0.542 nan 8.150 nan 0.000 0.445 246 Y N -1.457 118.933 120.300 0.149 0.000 2.243 246 Y HA -0.155 4.400 4.550 0.008 0.000 0.293 246 Y C 2.358 178.396 175.900 0.229 0.000 1.124 246 Y CA 1.841 60.064 58.100 0.205 0.000 1.159 246 Y CB -0.439 38.115 38.460 0.156 0.000 1.008 246 Y HN 0.636 nan 8.280 nan 0.000 0.527 247 Y N -2.587 117.847 120.300 0.223 0.000 2.448 247 Y HA 0.124 4.679 4.550 0.009 0.000 0.289 247 Y C 1.966 177.838 175.900 -0.047 0.000 1.114 247 Y CA 0.849 59.017 58.100 0.113 0.000 1.235 247 Y CB -0.630 37.982 38.460 0.254 0.000 1.045 247 Y HN -0.153 nan 8.280 nan 0.000 0.554 248 S N -0.320 114.890 115.700 -0.818 0.000 2.458 248 S HA 0.145 4.620 4.470 0.008 0.000 0.223 248 S C 0.778 174.730 174.600 -1.081 0.000 1.019 248 S CA 0.933 58.447 58.200 -1.144 0.000 0.937 248 S CB -0.198 62.165 63.200 -1.395 0.000 0.788 248 S HN 0.503 nan 8.310 nan 0.000 0.511 249 F N -1.511 118.287 119.950 -0.253 0.000 2.347 249 F HA 0.373 4.905 4.527 0.008 0.000 0.266 249 F C 1.476 177.233 175.800 -0.072 0.000 0.884 249 F CA -0.660 57.239 58.000 -0.170 0.000 1.123 249 F CB -0.564 38.343 39.000 -0.156 0.000 1.098 249 F HN 0.069 nan 8.300 nan 0.000 0.803 250 F N 1.351 121.303 119.950 0.003 0.000 2.102 250 F HA -0.157 4.375 4.527 0.008 0.000 0.298 250 F C 2.245 178.037 175.800 -0.013 0.000 1.105 250 F CA 1.385 59.370 58.000 -0.025 0.000 1.239 250 F CB -0.662 38.289 39.000 -0.082 0.000 0.991 250 F HN -0.034 nan 8.300 nan 0.000 0.474 251 L N 1.931 123.123 121.223 -0.051 0.000 1.971 251 L HA -0.128 4.217 4.340 0.008 0.000 0.215 251 L C -0.709 175.983 176.870 -0.295 0.000 1.072 251 L CA 2.386 57.082 54.840 -0.241 0.000 0.758 251 L CB -2.055 39.865 42.059 -0.233 0.000 0.889 251 L HN 0.045 nan 8.230 nan 0.000 0.433 252 P HA -0.116 nan 4.420 nan 0.000 0.219 252 P C 2.091 179.302 177.300 -0.149 0.000 1.150 252 P CA 1.780 64.760 63.100 -0.200 0.000 0.814 252 P CB -0.117 31.454 31.700 -0.215 0.000 0.787 253 I N 0.289 120.773 120.570 -0.144 0.000 2.202 253 I HA -0.139 4.036 4.170 0.008 0.000 0.242 253 I C 2.830 178.874 176.117 -0.121 0.000 1.091 253 I CA 1.491 62.724 61.300 -0.111 0.000 1.368 253 I CB -1.948 36.005 38.000 -0.077 0.000 1.058 253 I HN -0.008 nan 8.210 nan 0.000 0.410 254 V N -2.005 117.789 119.914 -0.201 0.000 2.809 254 V HA -0.187 3.939 4.120 0.008 0.000 0.256 254 V C 2.350 178.422 176.094 -0.037 0.000 1.080 254 V CA 1.578 63.818 62.300 -0.099 0.000 1.102 254 V CB -1.700 29.961 31.823 -0.271 0.000 0.705 254 V HN 0.567 nan 8.190 nan 0.000 0.475 255 C N 1.874 121.121 119.300 -0.088 0.000 2.413 255 C HA 0.007 4.472 4.460 0.008 0.000 0.277 255 C C 3.073 178.078 174.990 0.024 0.000 1.228 255 C CA 1.486 60.490 59.018 -0.024 0.000 1.731 255 C CB -1.741 25.975 27.740 -0.040 0.000 2.042 255 C HN 0.712 nan 8.230 nan 0.000 0.468 256 G N -0.552 108.266 108.800 0.030 0.000 2.422 256 G HA2 -0.187 3.779 3.960 0.008 0.000 0.218 256 G HA3 -0.187 3.779 3.960 0.008 0.000 0.218 256 G C 1.607 176.612 174.900 0.175 0.000 1.140 256 G CA 0.634 45.815 45.100 0.135 0.000 0.775 256 G HN 0.509 nan 8.290 nan 0.000 0.545 257 M N -0.278 119.367 119.600 0.075 0.000 2.123 257 M HA 0.135 4.620 4.480 0.008 0.000 0.263 257 M C 2.540 178.923 176.300 0.137 0.000 1.069 257 M CA 0.942 56.275 55.300 0.054 0.000 1.133 257 M CB -0.302 32.277 32.600 -0.036 0.000 1.356 257 M HN 0.138 nan 8.290 nan 0.000 0.415 258 L N -0.249 121.071 121.223 0.161 0.000 2.017 258 L HA -0.221 4.124 4.340 0.008 0.000 0.208 258 L C 2.426 179.374 176.870 0.131 0.000 1.073 258 L CA 0.740 55.667 54.840 0.145 0.000 0.745 258 L CB -0.588 41.524 42.059 0.089 0.000 0.894 258 L HN 0.272 nan 8.230 nan 0.000 0.432 259 L N -0.103 121.206 121.223 0.143 0.000 2.141 259 L HA -0.116 4.229 4.340 0.008 0.000 0.209 259 L C 2.556 179.598 176.870 0.288 0.000 1.094 259 L CA 1.859 56.799 54.840 0.167 0.000 0.763 259 L CB -0.732 41.356 42.059 0.048 0.000 0.908 259 L HN 0.161 nan 8.230 nan 0.000 0.437 260 A N -1.023 121.969 122.820 0.285 0.000 1.930 260 A HA 0.257 4.582 4.320 0.008 0.000 0.217 260 A C 1.732 179.343 177.584 0.044 0.000 1.175 260 A CA 1.252 53.333 52.037 0.073 0.000 0.627 260 A CB -0.708 18.242 19.000 -0.085 0.000 0.815 260 A HN 0.814 nan 8.150 nan 0.000 0.443 261 G N -2.624 106.222 108.800 0.077 0.000 2.157 261 G HA2 -0.037 3.928 3.960 0.008 0.000 0.114 261 G HA3 -0.037 3.928 3.960 0.008 0.000 0.114 261 G C -0.077 174.870 174.900 0.078 0.000 1.041 261 G CA -0.170 44.971 45.100 0.068 0.000 0.714 261 G HN 0.631 nan 8.290 nan 0.000 0.492 262 I N 1.583 122.217 120.570 0.106 0.000 2.396 262 I HA 0.666 4.841 4.170 0.008 0.000 0.289 262 I C 1.295 177.546 176.117 0.223 0.000 1.056 262 I CA -0.715 60.668 61.300 0.138 0.000 1.365 262 I CB 0.188 38.239 38.000 0.085 0.000 1.407 262 I HN 0.977 nan 8.210 nan 0.000 0.509 263 A N 5.098 128.025 122.820 0.178 0.000 2.511 263 A HA 0.342 4.667 4.320 0.008 0.000 0.242 263 A C 1.569 179.277 177.584 0.207 0.000 1.069 263 A CA 0.153 52.279 52.037 0.149 0.000 0.763 263 A CB 0.266 19.328 19.000 0.103 0.000 1.001 263 A HN 1.626 nan 8.150 nan 0.000 0.498 264 V N -0.069 119.867 119.914 0.038 0.000 2.568 264 V HA -0.130 3.995 4.120 0.008 0.000 0.253 264 V C 1.640 177.717 176.094 -0.029 0.000 1.072 264 V CA 2.575 64.775 62.300 -0.166 0.000 1.084 264 V CB -1.770 29.948 31.823 -0.175 0.000 0.676 264 V HN 0.881 nan 8.190 nan 0.000 0.469 265 D N 0.095 120.535 120.400 0.067 0.000 2.336 265 D HA 0.087 4.732 4.640 0.008 0.000 0.229 265 D C 0.919 177.305 176.300 0.143 0.000 1.061 265 D CA 0.205 54.257 54.000 0.088 0.000 0.875 265 D CB -0.464 40.371 40.800 0.059 0.000 0.904 265 D HN 0.527 nan 8.370 nan 0.000 0.525 266 N N -0.058 118.784 118.700 0.236 0.000 2.513 266 N HA 0.281 5.026 4.740 0.008 0.000 0.268 266 N C 1.620 177.262 175.510 0.221 0.000 1.180 266 N CA 0.343 53.520 53.050 0.212 0.000 0.948 266 N CB 1.497 40.101 38.487 0.194 0.000 1.083 266 N HN 0.311 nan 8.380 nan 0.000 0.455 267 L N 3.451 124.750 121.223 0.127 0.000 2.456 267 L HA -0.103 4.242 4.340 0.008 0.000 0.224 267 L C 2.593 179.515 176.870 0.088 0.000 1.148 267 L CA 1.793 56.698 54.840 0.109 0.000 0.825 267 L CB -1.833 40.274 42.059 0.079 0.000 0.937 267 L HN 0.739 nan 8.230 nan 0.000 0.450 268 I N -4.467 116.118 120.570 0.026 0.000 2.493 268 I HA -0.217 3.958 4.170 0.008 0.000 0.254 268 I C 2.523 178.595 176.117 -0.075 0.000 1.160 268 I CA 1.018 62.275 61.300 -0.072 0.000 1.445 268 I CB -2.417 35.468 38.000 -0.193 0.000 1.086 268 I HN 0.615 nan 8.210 nan 0.000 0.433 269 Y N 2.131 122.474 120.300 0.071 0.000 2.181 269 Y HA -0.040 4.515 4.550 0.008 0.000 0.288 269 Y C 2.952 178.956 175.900 0.174 0.000 1.146 269 Y CA 2.426 60.606 58.100 0.133 0.000 1.164 269 Y CB -1.080 37.463 38.460 0.139 0.000 0.982 269 Y HN 0.378 nan 8.280 nan 0.000 0.515 270 K N 0.932 121.486 120.400 0.255 0.000 2.097 270 K HA -0.165 4.160 4.320 0.008 0.000 0.206 270 K C 1.855 178.499 176.600 0.074 0.000 1.049 270 K CA 1.820 58.191 56.287 0.140 0.000 0.933 270 K CB -0.759 31.801 32.500 0.099 0.000 0.717 270 K HN 0.425 nan 8.250 nan 0.000 0.442 271 K N -0.403 120.033 120.400 0.061 0.000 2.057 271 K HA 0.060 4.385 4.320 0.008 0.000 0.207 271 K C 2.209 178.814 176.600 0.009 0.000 1.049 271 K CA 1.440 57.736 56.287 0.014 0.000 0.931 271 K CB -0.297 32.201 32.500 -0.003 0.000 0.714 271 K HN 0.325 nan 8.250 nan 0.000 0.440 272 I N 1.273 121.873 120.570 0.051 0.000 2.361 272 I HA -0.252 3.923 4.170 0.008 0.000 0.251 272 I C 2.504 178.717 176.117 0.159 0.000 1.133 272 I CA 1.160 62.512 61.300 0.087 0.000 1.413 272 I CB -0.052 37.996 38.000 0.080 0.000 1.073 272 I HN 0.238 nan 8.210 nan 0.000 0.424 273 E N 0.699 120.987 120.200 0.147 0.000 2.077 273 E HA -0.252 4.103 4.350 0.008 0.000 0.193 273 E C 1.623 178.084 176.600 -0.232 0.000 0.989 273 E CA 1.510 57.782 56.400 -0.213 0.000 0.800 273 E CB 0.112 29.585 29.700 -0.379 0.000 0.746 273 E HN 0.416 nan 8.360 nan 0.000 0.452 274 D N 0.308 120.633 120.400 -0.125 0.000 2.117 274 D HA -0.147 4.498 4.640 0.008 0.000 0.197 274 D C 2.030 178.252 176.300 -0.130 0.000 0.987 274 D CA 0.938 54.866 54.000 -0.120 0.000 0.829 274 D CB -0.161 40.596 40.800 -0.071 0.000 0.961 274 D HN 0.307 nan 8.370 nan 0.000 0.460 275 I N 0.819 121.323 120.570 -0.109 0.000 2.252 275 I HA -0.215 3.960 4.170 0.008 0.000 0.245 275 I C 2.311 178.317 176.117 -0.185 0.000 1.102 275 I CA 0.727 61.947 61.300 -0.133 0.000 1.385 275 I CB -0.083 37.852 38.000 -0.109 0.000 1.064 275 I HN -0.128 nan 8.210 nan 0.000 0.414 276 S N 0.500 116.111 115.700 -0.149 0.000 2.382 276 S HA -0.147 4.329 4.470 0.008 0.000 0.228 276 S C 2.015 176.444 174.600 -0.285 0.000 1.027 276 S CA 1.344 59.441 58.200 -0.173 0.000 0.991 276 S CB -0.221 62.977 63.200 -0.004 0.000 0.823 276 S HN 0.365 nan 8.310 nan 0.000 0.469 277 M N 0.792 120.214 119.600 -0.297 0.000 2.175 277 M HA -0.093 4.392 4.480 0.008 0.000 0.264 277 M C 2.691 178.882 176.300 -0.180 0.000 1.063 277 M CA 1.474 56.614 55.300 -0.268 0.000 1.119 277 M CB -0.941 31.510 32.600 -0.248 0.000 1.377 277 M HN 0.465 nan 8.290 nan 0.000 0.415 278 L N -0.955 120.163 121.223 -0.175 0.000 2.072 278 L HA -0.050 4.295 4.340 0.008 0.000 0.205 278 L C 2.275 179.044 176.870 -0.170 0.000 1.079 278 L CA 1.877 56.643 54.840 -0.122 0.000 0.752 278 L CB -1.319 40.666 42.059 -0.124 0.000 0.906 278 L HN 0.317 nan 8.230 nan 0.000 0.436 279 M N -0.020 119.350 119.600 -0.383 0.000 2.254 279 M HA -0.021 4.464 4.480 0.008 0.000 0.265 279 M C 2.503 178.335 176.300 -0.781 0.000 1.066 279 M CA 1.360 56.254 55.300 -0.676 0.000 1.123 279 M CB -0.576 31.350 32.600 -1.124 0.000 1.388 279 M HN 0.553 nan 8.290 nan 0.000 0.425 280 G N 0.006 108.461 108.800 -0.575 0.000 2.418 280 G HA2 -0.224 3.741 3.960 0.008 0.000 0.217 280 G HA3 -0.224 3.741 3.960 0.008 0.000 0.217 280 G C 1.365 176.348 174.900 0.139 0.000 1.158 280 G CA 0.731 45.805 45.100 -0.042 0.000 0.771 280 G HN 0.512 nan 8.290 nan 0.000 0.545 281 E N -0.756 119.494 120.200 0.084 0.000 2.153 281 E HA -0.170 4.185 4.350 0.008 0.000 0.194 281 E C 1.975 178.778 176.600 0.338 0.000 0.988 281 E CA 0.644 57.166 56.400 0.202 0.000 0.811 281 E CB -0.222 29.607 29.700 0.216 0.000 0.746 281 E HN 0.585 nan 8.360 nan 0.000 0.466 282 Y N -0.282 120.113 120.300 0.157 0.000 2.200 282 Y HA -0.230 4.325 4.550 0.009 0.000 0.290 282 Y C 1.943 178.006 175.900 0.273 0.000 1.137 282 Y CA 1.859 60.069 58.100 0.183 0.000 1.163 282 Y CB -0.300 38.151 38.460 -0.015 0.000 0.988 282 Y HN 0.121 nan 8.280 nan 0.000 0.518 283 F N 0.817 120.913 119.950 0.244 0.000 2.146 283 F HA -0.150 4.382 4.527 0.008 0.000 0.298 283 F C 2.408 178.346 175.800 0.230 0.000 1.096 283 F CA 1.951 60.123 58.000 0.288 0.000 1.275 283 F CB -0.545 38.758 39.000 0.505 0.000 1.008 283 F HN 0.114 nan 8.300 nan 0.000 0.480 284 Q N 0.379 120.326 119.800 0.244 0.000 2.172 284 Q HA -0.088 4.257 4.340 0.008 0.000 0.200 284 Q C 2.190 178.248 176.000 0.096 0.000 0.964 284 Q CA 1.961 57.837 55.803 0.123 0.000 0.855 284 Q CB -0.531 28.314 28.738 0.179 0.000 0.918 284 Q HN 0.356 nan 8.270 nan 0.000 0.444 285 I N -0.191 120.459 120.570 0.132 0.000 2.226 285 I HA -0.210 3.965 4.170 0.008 0.000 0.245 285 I C 2.331 178.404 176.117 -0.074 0.000 1.100 285 I CA 1.620 62.936 61.300 0.027 0.000 1.374 285 I CB -1.271 36.602 38.000 -0.213 0.000 1.057 285 I HN 0.551 nan 8.210 nan 0.000 0.413 286 H N 0.541 119.517 119.070 -0.157 0.000 2.357 286 H HA -0.209 4.353 4.556 0.009 0.000 0.301 286 H C 1.992 177.191 175.328 -0.214 0.000 1.082 286 H CA 2.295 58.196 56.048 -0.245 0.000 1.342 286 H CB -0.458 29.173 29.762 -0.218 0.000 1.389 286 H HN 0.490 nan 8.280 nan 0.000 0.511 287 D N -0.628 119.539 120.400 -0.389 0.000 2.144 287 D HA -0.137 4.508 4.640 0.008 0.000 0.199 287 D C 1.500 177.671 176.300 -0.215 0.000 0.984 287 D CA 1.471 55.242 54.000 -0.383 0.000 0.834 287 D CB -0.168 40.424 40.800 -0.347 0.000 0.955 287 D HN 0.416 nan 8.370 nan 0.000 0.465 288 D N -1.091 119.251 120.400 -0.097 0.000 2.144 288 D HA -0.178 4.467 4.640 0.008 0.000 0.199 288 D C 1.570 177.836 176.300 -0.057 0.000 0.984 288 D CA 0.759 54.759 54.000 -0.001 0.000 0.834 288 D CB -0.463 40.414 40.800 0.129 0.000 0.955 288 D HN 0.385 nan 8.370 nan 0.000 0.465 289 Y N 1.221 121.330 120.300 -0.319 0.000 2.181 289 Y HA -0.187 4.369 4.550 0.009 0.000 0.288 289 Y C 2.333 178.035 175.900 -0.330 0.000 1.146 289 Y CA 1.862 59.712 58.100 -0.417 0.000 1.164 289 Y CB -0.598 37.322 38.460 -0.899 0.000 0.982 289 Y HN 0.012 nan 8.280 nan 0.000 0.515 290 L N 0.013 120.944 121.223 -0.487 0.000 2.131 290 L HA -0.168 4.177 4.340 0.008 0.000 0.210 290 L C 2.205 178.893 176.870 -0.303 0.000 1.092 290 L CA 2.591 57.153 54.840 -0.464 0.000 0.759 290 L CB -1.501 40.319 42.059 -0.399 0.000 0.903 290 L HN 0.516 nan 8.230 nan 0.000 0.435 291 D N -0.544 119.733 120.400 -0.205 0.000 2.144 291 D HA 0.073 4.718 4.640 0.008 0.000 0.200 291 D C 1.297 177.546 176.300 -0.084 0.000 0.978 291 D CA 1.833 55.772 54.000 -0.102 0.000 0.833 291 D CB 0.069 40.850 40.800 -0.031 0.000 0.961 291 D HN 1.075 nan 8.370 nan 0.000 0.470 305 D N 2.204 122.610 120.400 0.009 0.000 2.149 305 D HA 0.002 4.647 4.640 0.008 0.000 0.198 305 D C 1.782 178.067 176.300 -0.026 0.000 0.990 305 D CA 1.527 55.555 54.000 0.047 0.000 0.839 305 D CB -0.321 40.553 40.800 0.124 0.000 0.948 305 D HN 0.541 nan 8.370 nan 0.000 0.460 306 I N 0.566 121.055 120.570 -0.135 0.000 2.142 306 I HA -0.312 3.863 4.170 0.008 0.000 0.240 306 I C 2.355 178.143 176.117 -0.548 0.000 1.078 306 I CA 1.199 62.175 61.300 -0.539 0.000 1.343 306 I CB -0.214 37.558 38.000 -0.379 0.000 1.046 306 I HN -0.094 nan 8.210 nan 0.000 0.405 307 Q N 0.624 120.263 119.800 -0.268 0.000 2.135 307 Q HA -0.159 4.186 4.340 0.008 0.000 0.204 307 Q C 1.528 177.448 176.000 -0.132 0.000 0.981 307 Q CA 1.321 57.016 55.803 -0.181 0.000 0.856 307 Q CB -0.195 28.483 28.738 -0.099 0.000 0.902 307 Q HN 0.416 nan 8.270 nan 0.000 0.425 308 N N 0.361 119.006 118.700 -0.093 0.000 2.383 308 N HA -0.017 4.728 4.740 0.008 0.000 0.192 308 N C -0.334 175.189 175.510 0.022 0.000 1.141 308 N CA 0.189 53.224 53.050 -0.026 0.000 0.851 308 N CB 0.296 38.783 38.487 0.000 0.000 0.976 308 N HN 0.180 nan 8.380 nan 0.000 0.465 309 N N 0.783 119.476 118.700 -0.011 0.000 2.747 309 N HA -0.169 4.576 4.740 0.008 0.000 0.249 309 N C -1.047 174.746 175.510 0.471 0.000 1.107 309 N CA 0.554 53.735 53.050 0.218 0.000 0.707 309 N CB -0.801 37.810 38.487 0.206 0.000 1.054 309 N HN 0.115 nan 8.380 nan 0.000 0.555 310 K N 0.444 121.077 120.400 0.387 0.000 2.270 310 K HA 0.193 4.518 4.320 0.008 0.000 0.276 310 K C 0.335 177.184 176.600 0.414 0.000 1.023 310 K CA -0.689 55.786 56.287 0.313 0.000 0.955 310 K CB 0.761 33.384 32.500 0.204 0.000 0.975 310 K HN 0.245 nan 8.250 nan 0.000 0.471 311 L N 3.145 124.493 121.223 0.208 0.000 2.325 311 L HA 0.108 4.453 4.340 0.008 0.000 0.284 311 L C -0.048 176.971 176.870 0.248 0.000 1.089 311 L CA 0.495 55.443 54.840 0.181 0.000 0.836 311 L CB -0.084 41.932 42.059 -0.072 0.000 1.184 311 L HN 0.724 nan 8.230 nan 0.000 0.444 312 T N 0.115 114.774 114.554 0.175 0.000 2.932 312 T HA 0.207 4.562 4.350 0.008 0.000 0.289 312 T C 0.513 175.123 174.700 -0.151 0.000 1.039 312 T CA -0.599 61.593 62.100 0.154 0.000 1.024 312 T CB 0.736 69.736 68.868 0.220 0.000 1.090 312 T HN 0.720 nan 8.240 nan 0.000 0.496 313 W N 1.678 122.715 121.300 -0.440 0.000 2.335 313 W HA 0.059 4.723 4.660 0.007 0.000 0.311 313 W C -1.487 174.821 176.519 -0.352 0.000 1.213 313 W CA 1.451 58.456 57.345 -0.566 0.000 1.274 313 W CB -1.252 27.949 29.460 -0.431 0.000 1.148 313 W HN 0.624 nan 8.180 nan 0.000 0.498 314 P HA -0.250 nan 4.420 nan 0.000 0.215 314 P C 1.790 178.801 177.300 -0.482 0.000 1.157 314 P CA 1.857 64.761 63.100 -0.326 0.000 0.874 314 P CB -0.430 30.984 31.700 -0.477 0.000 0.790 315 L N -0.584 120.491 121.223 -0.248 0.000 2.012 315 L HA -0.173 4.172 4.340 0.008 0.000 0.210 315 L C 2.432 179.155 176.870 -0.245 0.000 1.073 315 L CA 1.904 56.652 54.840 -0.154 0.000 0.748 315 L CB -1.174 40.791 42.059 -0.157 0.000 0.891 315 L HN -0.159 nan 8.230 nan 0.000 0.431 316 I N -0.082 120.266 120.570 -0.370 0.000 2.179 316 I HA -0.251 3.924 4.170 0.008 0.000 0.242 316 I C 3.129 178.958 176.117 -0.481 0.000 1.088 316 I CA 1.776 62.833 61.300 -0.404 0.000 1.357 316 I CB -2.046 35.653 38.000 -0.502 0.000 1.051 316 I HN 0.601 nan 8.210 nan 0.000 0.409 317 K N 0.091 120.015 120.400 -0.793 0.000 2.097 317 K HA -0.241 4.084 4.320 0.008 0.000 0.206 317 K C 2.085 178.358 176.600 -0.545 0.000 1.049 317 K CA 2.171 57.956 56.287 -0.837 0.000 0.933 317 K CB -1.697 30.018 32.500 -1.308 0.000 0.717 317 K HN 0.624 nan 8.250 nan 0.000 0.442 318 T N -0.189 114.104 114.554 -0.436 0.000 2.777 318 T HA 0.004 4.359 4.350 0.008 0.000 0.266 318 T C 1.662 176.138 174.700 -0.373 0.000 1.040 318 T CA 1.046 62.919 62.100 -0.378 0.000 1.141 318 T CB -0.354 68.410 68.868 -0.173 0.000 0.868 318 T HN 0.431 nan 8.240 nan 0.000 0.444 319 F N 1.901 121.631 119.950 -0.366 0.000 2.333 319 F HA 0.052 4.585 4.527 0.009 0.000 0.300 319 F C 1.307 176.935 175.800 -0.286 0.000 1.083 319 F CA 0.508 58.331 58.000 -0.295 0.000 1.395 319 F CB -0.107 38.750 39.000 -0.237 0.000 1.056 319 F HN 0.182 nan 8.300 nan 0.000 0.529 324 E N 0.613 120.752 120.200 -0.101 0.000 2.046 324 E HA 0.069 4.424 4.350 0.008 0.000 0.190 324 E C -1.058 175.493 176.600 -0.082 0.000 0.982 324 E CA 1.427 57.760 56.400 -0.112 0.000 0.800 324 E CB -1.722 27.931 29.700 -0.080 0.000 0.756 324 E HN 0.540 nan 8.360 nan 0.000 0.449 325 P HA -0.061 nan 4.420 nan 0.000 0.222 325 P C 0.562 177.850 177.300 -0.019 0.000 1.147 325 P CA 1.088 64.173 63.100 -0.026 0.000 0.790 325 P CB 0.061 31.754 31.700 -0.011 0.000 0.780 326 D N -0.824 119.565 120.400 -0.019 0.000 2.234 326 D HA -0.048 4.597 4.640 0.008 0.000 0.205 326 D C 1.729 177.999 176.300 -0.050 0.000 0.962 326 D CA 0.879 54.882 54.000 0.005 0.000 0.855 326 D CB -0.236 40.613 40.800 0.082 0.000 0.951 326 D HN 0.185 nan 8.370 nan 0.000 0.500 327 K N 0.142 120.462 120.400 -0.133 0.000 2.103 327 K HA -0.010 4.315 4.320 0.008 0.000 0.204 327 K C 2.114 178.690 176.600 -0.040 0.000 1.052 327 K CA 0.468 56.653 56.287 -0.169 0.000 0.945 327 K CB 0.090 32.370 32.500 -0.366 0.000 0.722 327 K HN 0.057 nan 8.250 nan 0.000 0.443 328 I N 1.368 121.917 120.570 -0.036 0.000 2.226 328 I HA -0.204 3.971 4.170 0.008 0.000 0.245 328 I C 2.354 178.475 176.117 0.006 0.000 1.100 328 I CA 1.394 62.689 61.300 -0.008 0.000 1.374 328 I CB -0.622 37.370 38.000 -0.012 0.000 1.057 328 I HN 0.200 nan 8.210 nan 0.000 0.413 329 K N 0.700 121.105 120.400 0.008 0.000 2.148 329 K HA -0.090 4.235 4.320 0.008 0.000 0.204 329 K C 1.999 178.621 176.600 0.036 0.000 1.050 329 K CA 1.369 57.668 56.287 0.020 0.000 0.942 329 K CB -0.524 31.990 32.500 0.024 0.000 0.724 329 K HN 0.369 nan 8.250 nan 0.000 0.446 330 I N -0.677 119.919 120.570 0.044 0.000 2.202 330 I HA -0.165 4.010 4.170 0.008 0.000 0.242 330 I C 2.207 178.365 176.117 0.068 0.000 1.091 330 I CA 0.974 62.316 61.300 0.070 0.000 1.368 330 I CB -0.670 37.373 38.000 0.072 0.000 1.058 330 I HN 0.093 nan 8.210 nan 0.000 0.410 331 V N 0.682 120.622 119.914 0.042 0.000 2.332 331 V HA -0.284 3.841 4.120 0.008 0.000 0.248 331 V C 2.850 178.957 176.094 0.021 0.000 1.055 331 V CA 2.546 64.854 62.300 0.013 0.000 1.038 331 V CB -1.275 30.553 31.823 0.009 0.000 0.651 331 V HN 0.684 nan 8.190 nan 0.000 0.450 332 K N -0.591 119.823 120.400 0.024 0.000 2.459 332 K HA 0.021 4.346 4.320 0.008 0.000 0.193 332 K C 1.478 178.091 176.600 0.022 0.000 1.030 332 K CA 1.148 57.445 56.287 0.017 0.000 1.026 332 K CB -0.499 32.008 32.500 0.010 0.000 0.809 332 K HN 0.685 nan 8.250 nan 0.000 0.504 333 N N -1.909 116.817 118.700 0.042 0.000 2.360 333 N HA 0.076 4.821 4.740 0.008 0.000 0.211 333 N C -0.543 174.992 175.510 0.042 0.000 1.147 333 N CA -0.240 52.829 53.050 0.031 0.000 0.866 333 N CB 0.496 38.997 38.487 0.024 0.000 1.206 333 N HN 0.419 nan 8.380 nan 0.000 0.478 334 Y N 1.567 121.841 120.300 -0.044 0.000 2.411 334 Y HA 0.285 4.842 4.550 0.011 0.000 0.333 334 Y C 1.392 177.268 175.900 -0.040 0.000 1.186 334 Y CA 1.236 59.309 58.100 -0.045 0.000 1.381 334 Y CB 0.707 39.139 38.460 -0.047 0.000 1.273 334 Y HN 0.345 nan 8.280 nan 0.000 0.546 335 G N 3.215 111.815 108.800 -0.332 0.000 2.147 335 G HA2 -0.272 3.693 3.960 0.008 0.000 0.244 335 G HA3 -0.272 3.693 3.960 0.008 0.000 0.244 335 G C -0.147 174.689 174.900 -0.106 0.000 1.005 335 G CA 0.338 45.342 45.100 -0.159 0.000 0.713 335 G HN 0.651 nan 8.290 nan 0.000 0.515 336 K N -0.958 119.361 120.400 -0.134 0.000 2.466 336 K HA 0.552 4.877 4.320 0.008 0.000 0.260 336 K C -0.182 176.365 176.600 -0.089 0.000 1.011 336 K CA -0.904 55.335 56.287 -0.080 0.000 0.871 336 K CB 0.961 33.431 32.500 -0.050 0.000 1.404 336 K HN 0.131 nan 8.250 nan 0.000 0.450 341 C N 0.687 119.962 119.300 -0.041 0.000 2.475 341 C HA 0.329 4.794 4.460 0.008 0.000 0.279 341 C C 2.798 177.747 174.990 -0.067 0.000 1.322 341 C CA 1.408 60.399 59.018 -0.045 0.000 1.734 341 C CB -0.883 26.831 27.740 -0.044 0.000 2.005 341 C HN 0.727 nan 8.230 nan 0.000 0.495 342 V N 1.085 120.947 119.914 -0.087 0.000 2.626 342 V HA -0.179 3.946 4.120 0.008 0.000 0.252 342 V C 2.429 178.456 176.094 -0.111 0.000 1.067 342 V CA 2.118 64.346 62.300 -0.120 0.000 1.081 342 V CB -0.544 31.209 31.823 -0.117 0.000 0.686 342 V HN 0.513 nan 8.190 nan 0.000 0.468 343 K N -0.312 120.042 120.400 -0.076 0.000 2.057 343 K HA -0.077 4.248 4.320 0.008 0.000 0.206 343 K C 2.087 178.651 176.600 -0.060 0.000 1.050 343 K CA 1.382 57.633 56.287 -0.061 0.000 0.935 343 K CB -0.175 32.302 32.500 -0.040 0.000 0.715 343 K HN 0.527 nan 8.250 nan 0.000 0.439 344 V N 1.683 121.567 119.914 -0.051 0.000 2.287 344 V HA -0.290 3.835 4.120 0.008 0.000 0.248 344 V C 2.777 178.843 176.094 -0.047 0.000 1.053 344 V CA 2.234 64.514 62.300 -0.032 0.000 1.027 344 V CB -0.906 30.907 31.823 -0.016 0.000 0.646 344 V HN 0.386 nan 8.190 nan 0.000 0.447 345 I N 0.715 121.227 120.570 -0.096 0.000 2.315 345 I HA -0.167 4.008 4.170 0.008 0.000 0.248 345 I C 2.330 178.199 176.117 -0.414 0.000 1.117 345 I CA 2.727 63.906 61.300 -0.202 0.000 1.404 345 I CB -1.821 36.061 38.000 -0.197 0.000 1.071 345 I HN 0.539 nan 8.210 nan 0.000 0.419 346 D N -0.533 119.688 120.400 -0.299 0.000 2.178 346 D HA -0.126 4.519 4.640 0.008 0.000 0.202 346 D C 2.281 178.567 176.300 -0.023 0.000 0.974 346 D CA 1.462 55.342 54.000 -0.199 0.000 0.841 346 D CB -0.642 40.093 40.800 -0.109 0.000 0.953 346 D HN 0.590 nan 8.370 nan 0.000 0.478 347 S N -0.327 115.363 115.700 -0.017 0.000 2.406 347 S HA 0.041 4.516 4.470 0.008 0.000 0.228 347 S C 2.129 176.776 174.600 0.077 0.000 1.020 347 S CA 0.527 58.743 58.200 0.027 0.000 0.965 347 S CB -0.123 63.081 63.200 0.007 0.000 0.798 347 S HN 0.531 nan 8.310 nan 0.000 0.488 348 L N -0.210 121.081 121.223 0.114 0.000 2.156 348 L HA -0.038 4.307 4.340 0.008 0.000 0.208 348 L C 2.092 179.224 176.870 0.437 0.000 1.095 348 L CA 0.914 55.907 54.840 0.256 0.000 0.770 348 L CB -0.474 41.749 42.059 0.273 0.000 0.914 348 L HN 0.268 nan 8.230 nan 0.000 0.439 349 Y N 0.139 120.532 120.300 0.154 0.000 2.293 349 Y HA -0.207 4.349 4.550 0.009 0.000 0.291 349 Y C 2.642 178.629 175.900 0.145 0.000 1.137 349 Y CA 0.849 59.044 58.100 0.157 0.000 1.202 349 Y CB -0.475 38.059 38.460 0.123 0.000 0.990 349 Y HN 0.301 nan 8.280 nan 0.000 0.537 350 E N 0.019 120.374 120.200 0.259 0.000 2.152 350 E HA -0.220 4.135 4.350 0.008 0.000 0.192 350 E C 2.099 178.756 176.600 0.096 0.000 0.983 350 E CA 0.726 57.217 56.400 0.151 0.000 0.818 350 E CB 0.036 29.793 29.700 0.094 0.000 0.758 350 E HN 0.548 nan 8.360 nan 0.000 0.467 351 Q N -0.616 119.220 119.800 0.060 0.000 2.079 351 Q HA -0.141 4.204 4.340 0.008 0.000 0.200 351 Q C 0.697 176.569 176.000 -0.213 0.000 0.974 351 Q CA 1.208 56.935 55.803 -0.126 0.000 0.840 351 Q CB 0.069 28.660 28.738 -0.246 0.000 0.898 351 Q HN 0.370 nan 8.270 nan 0.000 0.430 352 Y N 0.068 120.432 120.300 0.108 0.000 2.583 352 Y HA 0.204 4.758 4.550 0.008 0.000 0.294 352 Y C 0.623 176.652 175.900 0.214 0.000 1.170 352 Y CA 0.387 58.551 58.100 0.108 0.000 1.265 352 Y CB 0.303 38.779 38.460 0.028 0.000 1.119 352 Y HN 0.060 nan 8.280 nan 0.000 0.522 353 K N -0.329 120.235 120.400 0.273 0.000 3.257 353 K HA -0.175 4.150 4.320 0.008 0.000 0.270 353 K C -0.111 176.708 176.600 0.365 0.000 0.984 353 K CA 1.042 57.481 56.287 0.252 0.000 0.739 353 K CB -3.139 29.443 32.500 0.137 0.000 1.351 353 K HN 0.259 nan 8.250 nan 0.000 0.463 357 H N -1.034 118.153 119.070 0.195 0.000 2.470 357 H HA 0.171 4.732 4.556 0.008 0.000 0.289 357 H C 1.916 177.457 175.328 0.355 0.000 1.033 357 H CA 1.810 58.012 56.048 0.258 0.000 1.331 357 H CB 0.129 30.049 29.762 0.262 0.000 1.414 357 H HN 0.583 nan 8.280 nan 0.000 0.545 358 Y N 1.663 122.106 120.300 0.238 0.000 2.200 358 Y HA -0.211 4.344 4.550 0.010 0.000 0.290 358 Y C 2.437 178.249 175.900 -0.147 0.000 1.137 358 Y CA 1.913 59.913 58.100 -0.167 0.000 1.163 358 Y CB -0.570 37.708 38.460 -0.303 0.000 0.988 358 Y HN 0.301 nan 8.280 nan 0.000 0.518 359 E N -0.135 119.904 120.200 -0.268 0.000 2.204 359 E HA -0.183 4.172 4.350 0.008 0.000 0.195 359 E C 2.324 178.789 176.600 -0.226 0.000 0.990 359 E CA 1.305 57.507 56.400 -0.330 0.000 0.821 359 E CB -1.239 28.378 29.700 -0.138 0.000 0.750 359 E HN 0.540 nan 8.360 nan 0.000 0.477 360 S N -1.501 114.147 115.700 -0.086 0.000 2.371 360 S HA -0.100 4.375 4.470 0.008 0.000 0.224 360 S C 1.999 176.590 174.600 -0.015 0.000 1.029 360 S CA 1.405 59.597 58.200 -0.013 0.000 0.978 360 S CB -0.457 62.801 63.200 0.098 0.000 0.833 360 S HN 0.733 nan 8.310 nan 0.000 0.466 361 Y N 1.762 121.972 120.300 -0.150 0.000 2.243 361 Y HA 0.140 4.695 4.550 0.009 0.000 0.293 361 Y C 2.430 178.164 175.900 -0.277 0.000 1.124 361 Y CA 1.841 59.834 58.100 -0.178 0.000 1.159 361 Y CB -0.463 37.858 38.460 -0.231 0.000 1.008 361 Y HN 0.219 nan 8.280 nan 0.000 0.527 362 E N 1.150 121.004 120.200 -0.577 0.000 2.118 362 E HA -0.236 4.119 4.350 0.008 0.000 0.195 362 E C 2.214 178.625 176.600 -0.315 0.000 0.992 362 E CA 2.009 58.037 56.400 -0.621 0.000 0.804 362 E CB 0.011 29.118 29.700 -0.988 0.000 0.741 362 E HN 0.586 nan 8.360 nan 0.000 0.458 363 K N 0.251 120.484 120.400 -0.279 0.000 2.167 363 K HA 0.190 4.515 4.320 0.008 0.000 0.203 363 K C 2.072 178.565 176.600 -0.179 0.000 1.052 363 K CA 1.089 57.267 56.287 -0.182 0.000 0.956 363 K CB -0.577 31.839 32.500 -0.141 0.000 0.735 363 K HN 0.257 nan 8.250 nan 0.000 0.451 364 A N 0.375 123.067 122.820 -0.213 0.000 1.930 364 A HA -0.074 4.251 4.320 0.008 0.000 0.215 364 A C 2.346 179.792 177.584 -0.230 0.000 1.176 364 A CA 1.817 53.748 52.037 -0.177 0.000 0.632 364 A CB -0.198 18.733 19.000 -0.114 0.000 0.819 364 A HN 0.539 nan 8.150 nan 0.000 0.445 365 Q N 0.199 119.754 119.800 -0.409 0.000 2.172 365 Q HA -0.091 4.254 4.340 0.008 0.000 0.200 365 Q C 1.966 177.801 176.000 -0.275 0.000 0.964 365 Q CA 2.001 57.578 55.803 -0.376 0.000 0.855 365 Q CB -0.270 28.064 28.738 -0.673 0.000 0.918 365 Q HN 0.648 nan 8.270 nan 0.000 0.444 366 K N -0.862 119.378 120.400 -0.266 0.000 2.057 366 K HA -0.109 4.216 4.320 0.008 0.000 0.207 366 K C 1.799 178.255 176.600 -0.240 0.000 1.049 366 K CA 1.250 57.342 56.287 -0.325 0.000 0.931 366 K CB -0.230 32.132 32.500 -0.229 0.000 0.714 366 K HN 0.262 nan 8.250 nan 0.000 0.440 367 A N 1.033 123.747 122.820 -0.177 0.000 1.968 367 A HA -0.117 4.208 4.320 0.008 0.000 0.217 367 A C 1.959 179.470 177.584 -0.122 0.000 1.169 367 A CA 1.260 53.218 52.037 -0.133 0.000 0.638 367 A CB -0.263 18.676 19.000 -0.102 0.000 0.812 367 A HN 0.254 nan 8.150 nan 0.000 0.446 368 K N -0.569 119.755 120.400 -0.126 0.000 2.155 368 K HA -0.030 4.295 4.320 0.008 0.000 0.203 368 K C 2.022 178.553 176.600 -0.116 0.000 1.052 368 K CA 1.153 57.382 56.287 -0.098 0.000 0.948 368 K CB -0.392 32.066 32.500 -0.070 0.000 0.728 368 K HN 0.423 nan 8.250 nan 0.000 0.448 369 I N 0.651 121.122 120.570 -0.166 0.000 2.353 369 I HA -0.037 4.138 4.170 0.008 0.000 0.248 369 I C 2.754 178.768 176.117 -0.171 0.000 1.119 369 I CA 1.757 62.943 61.300 -0.191 0.000 1.417 369 I CB -1.784 36.044 38.000 -0.286 0.000 1.078 369 I HN 0.189 nan 8.210 nan 0.000 0.421 370 L N -0.526 120.596 121.223 -0.168 0.000 2.141 370 L HA -0.075 4.270 4.340 0.008 0.000 0.209 370 L C 2.778 179.584 176.870 -0.107 0.000 1.094 370 L CA 2.896 57.655 54.840 -0.136 0.000 0.763 370 L CB -1.788 40.194 42.059 -0.128 0.000 0.908 370 L HN 0.667 nan 8.230 nan 0.000 0.437 371 S N -0.983 114.658 115.700 -0.099 0.000 2.368 371 S HA -0.044 4.431 4.470 0.008 0.000 0.224 371 S C 2.397 176.946 174.600 -0.085 0.000 1.029 371 S CA 2.013 60.165 58.200 -0.080 0.000 0.988 371 S CB -0.372 62.788 63.200 -0.066 0.000 0.838 371 S HN 1.057 nan 8.310 nan 0.000 0.462 372 A N 0.672 123.436 122.820 -0.093 0.000 1.970 372 A HA 0.090 4.415 4.320 0.008 0.000 0.216 372 A C 2.316 179.835 177.584 -0.108 0.000 1.170 372 A CA 1.245 53.226 52.037 -0.093 0.000 0.645 372 A CB -0.754 18.192 19.000 -0.090 0.000 0.816 372 A HN 0.502 nan 8.150 nan 0.000 0.447 373 I N 1.091 121.593 120.570 -0.113 0.000 2.226 373 I HA -0.184 3.991 4.170 0.008 0.000 0.245 373 I C 2.010 178.061 176.117 -0.110 0.000 1.100 373 I CA 1.458 62.692 61.300 -0.110 0.000 1.374 373 I CB -1.588 36.346 38.000 -0.111 0.000 1.057 373 I HN 0.504 nan 8.210 nan 0.000 0.413 374 N N 0.103 118.738 118.700 -0.109 0.000 2.573 374 N HA -0.111 4.634 4.740 0.008 0.000 0.187 374 N C 1.411 176.804 175.510 -0.195 0.000 1.107 374 N CA 0.695 53.677 53.050 -0.113 0.000 0.918 374 N CB -0.219 38.218 38.487 -0.083 0.000 0.966 374 N HN 0.536 nan 8.380 nan 0.000 0.448 375 E N -0.062 119.997 120.200 -0.236 0.000 2.501 375 E HA 0.166 4.521 4.350 0.008 0.000 0.201 375 E C 1.568 177.866 176.600 -0.502 0.000 1.016 375 E CA -0.159 55.998 56.400 -0.404 0.000 0.920 375 E CB 0.361 29.936 29.700 -0.209 0.000 1.023 375 E HN 0.356 nan 8.360 nan 0.000 0.474 376 L N -0.481 120.562 121.223 -0.301 0.000 2.217 376 L HA -0.062 4.283 4.340 0.008 0.000 0.211 376 L C -0.002 176.837 176.870 -0.052 0.000 1.107 376 L CA 0.635 55.387 54.840 -0.146 0.000 0.783 376 L CB -0.606 41.409 42.059 -0.074 0.000 0.919 376 L HN 0.296 nan 8.230 nan 0.000 0.442 377 H N -1.495 117.596 119.070 0.035 0.000 2.756 377 H HA -0.203 4.358 4.556 0.009 0.000 0.315 377 H C -0.067 175.305 175.328 0.073 0.000 1.210 377 H CA 0.362 56.431 56.048 0.034 0.000 1.150 377 H CB -1.868 27.904 29.762 0.017 0.000 1.463 377 H HN 0.326 nan 8.280 nan 0.000 0.427 378 H N -0.625 118.466 119.070 0.036 0.000 3.224 378 H HA 0.326 4.887 4.556 0.009 0.000 0.331 378 H C 0.731 176.064 175.328 0.008 0.000 1.002 378 H CA 0.556 56.613 56.048 0.014 0.000 1.473 378 H CB 0.835 30.590 29.762 -0.011 0.000 1.830 378 H HN 0.511 nan 8.280 nan 0.000 0.485 379 E N 3.110 123.277 120.200 -0.055 0.000 2.153 379 E HA -0.097 4.258 4.350 0.008 0.000 0.194 379 E C 1.796 178.478 176.600 0.138 0.000 0.988 379 E CA 1.334 57.745 56.400 0.018 0.000 0.811 379 E CB -0.413 29.250 29.700 -0.062 0.000 0.746 379 E HN 0.796 nan 8.360 nan 0.000 0.466 380 G N 0.259 109.209 108.800 0.250 0.000 2.424 380 G HA2 -0.095 3.870 3.960 0.008 0.000 0.214 380 G HA3 -0.095 3.870 3.960 0.008 0.000 0.214 380 G C 1.967 177.046 174.900 0.298 0.000 1.202 380 G CA 1.729 47.018 45.100 0.316 0.000 0.793 380 G HN 0.502 nan 8.290 nan 0.000 0.534 381 I N 0.997 121.707 120.570 0.233 0.000 2.226 381 I HA -0.079 4.096 4.170 0.008 0.000 0.245 381 I C 2.669 178.799 176.117 0.021 0.000 1.100 381 I CA 1.509 62.801 61.300 -0.012 0.000 1.374 381 I CB -1.302 36.546 38.000 -0.253 0.000 1.057 381 I HN 0.432 nan 8.210 nan 0.000 0.413 382 E N -0.379 119.867 120.200 0.076 0.000 2.097 382 E HA -0.312 4.043 4.350 0.008 0.000 0.196 382 E C 2.169 178.800 176.600 0.051 0.000 1.000 382 E CA 2.154 58.578 56.400 0.039 0.000 0.804 382 E CB -0.440 29.290 29.700 0.050 0.000 0.740 382 E HN 0.798 nan 8.360 nan 0.000 0.454 383 Y N 1.229 121.530 120.300 0.002 0.000 2.114 383 Y HA -0.249 4.307 4.550 0.009 0.000 0.284 383 Y C 2.129 178.023 175.900 -0.010 0.000 1.143 383 Y CA 1.293 59.390 58.100 -0.004 0.000 1.135 383 Y CB -0.561 37.904 38.460 0.008 0.000 0.980 383 Y HN -0.191 nan 8.280 nan 0.000 0.499 384 V N 1.129 120.873 119.914 -0.282 0.000 2.287 384 V HA -0.344 3.781 4.120 0.008 0.000 0.248 384 V C 2.568 178.500 176.094 -0.270 0.000 1.053 384 V CA 2.222 64.303 62.300 -0.365 0.000 1.027 384 V CB -0.853 30.904 31.823 -0.109 0.000 0.646 384 V HN 0.510 nan 8.190 nan 0.000 0.447 385 L N -0.035 121.088 121.223 -0.167 0.000 2.201 385 L HA -0.147 4.198 4.340 0.008 0.000 0.212 385 L C 2.918 179.692 176.870 -0.160 0.000 1.105 385 L CA 1.739 56.497 54.840 -0.137 0.000 0.775 385 L CB -0.916 41.077 42.059 -0.111 0.000 0.913 385 L HN 0.460 nan 8.230 nan 0.000 0.440 386 K N -0.459 119.839 120.400 -0.172 0.000 2.031 386 K HA -0.189 4.136 4.320 0.008 0.000 0.205 386 K C 2.267 178.758 176.600 -0.181 0.000 1.049 386 K CA 1.703 57.898 56.287 -0.154 0.000 0.939 386 K CB -1.936 30.508 32.500 -0.094 0.000 0.717 386 K HN 0.450 nan 8.250 nan 0.000 0.438 387 Y N 0.350 120.475 120.300 -0.292 0.000 2.242 387 Y HA 0.244 4.799 4.550 0.008 0.000 0.291 387 Y C 3.170 178.966 175.900 -0.173 0.000 1.137 387 Y CA 2.471 60.407 58.100 -0.274 0.000 1.181 387 Y CB -1.316 36.844 38.460 -0.500 0.000 0.989 387 Y HN 0.446 nan 8.280 nan 0.000 0.527 388 L N -0.305 120.819 121.223 -0.165 0.000 2.027 388 L HA 0.071 4.416 4.340 0.008 0.000 0.206 388 L C 2.542 179.389 176.870 -0.039 0.000 1.074 388 L CA 2.166 56.954 54.840 -0.087 0.000 0.745 388 L CB -1.512 40.508 42.059 -0.066 0.000 0.898 388 L HN 0.624 nan 8.230 nan 0.000 0.433 389 L N -0.862 120.312 121.223 -0.082 0.000 2.265 389 L HA -0.136 4.209 4.340 0.008 0.000 0.215 389 L C 2.591 179.426 176.870 -0.059 0.000 1.117 389 L CA 1.657 56.432 54.840 -0.108 0.000 0.782 389 L CB -0.462 41.454 42.059 -0.239 0.000 0.914 389 L HN 0.538 nan 8.230 nan 0.000 0.441 390 E N -0.907 119.260 120.200 -0.056 0.000 2.140 390 E HA 0.049 4.404 4.350 0.008 0.000 0.191 390 E C 1.770 178.370 176.600 0.000 0.000 0.973 390 E CA 1.096 57.478 56.400 -0.030 0.000 0.829 390 E CB 0.091 29.765 29.700 -0.043 0.000 0.781 390 E HN 0.423 nan 8.360 nan 0.000 0.466 391 I N 1.276 121.846 120.570 -0.000 0.000 3.904 391 I HA 0.169 4.344 4.170 0.008 0.000 0.333 391 I C 1.314 177.459 176.117 0.047 0.000 1.361 391 I CA -0.198 61.110 61.300 0.014 0.000 1.116 391 I CB -1.087 36.908 38.000 -0.007 0.000 1.028 391 I HN 0.038 nan 8.210 nan 0.000 0.398 392 L N 0.000 121.275 121.223 0.087 0.000 2.949 392 L HA 0.000 4.345 4.340 0.008 0.000 0.249 392 L CA 0.000 54.943 54.840 0.172 0.000 0.813 392 L CB 0.000 42.242 42.059 0.304 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502