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 3e3i_1_I DATA FIRST_RESID 1 DATA SEQUENCE MDKIKQLFAN NYSWAQRMKE EXXXXXXXXX XHQTPHYLWI ACSDSRVPAE DATA SEQUENCE KLTNLEPGEL FVHRNVANQV IHTDFNCLSV VQYAVDVLKI EHIIICGHTN DATA SEQUENCE CGGIHAAMAD KDLGLINNWL LHIRDIWFKH GHLLGKLSPE KRADMLTKIN DATA SEQUENCE VAEQVYNLGR TSIVKSAWER GQKLSLHGWV YDVNDGFLVD QGVMATSRET DATA SEQUENCE LEISYRNAIA RLSILDEENI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 D N 2.229 122.639 120.400 0.018 0.000 2.133 2 D HA -0.168 4.471 4.640 -0.001 0.000 0.192 2 D C 1.275 177.591 176.300 0.026 0.000 1.001 2 D CA 1.904 55.916 54.000 0.020 0.000 0.844 2 D CB 0.170 40.977 40.800 0.012 0.000 0.944 2 D HN 0.523 nan 8.370 nan 0.000 0.447 3 K N 0.027 120.438 120.400 0.019 0.000 2.103 3 K HA -0.100 4.220 4.320 -0.001 0.000 0.207 3 K C 2.033 178.647 176.600 0.024 0.000 1.048 3 K CA 0.634 56.929 56.287 0.013 0.000 0.930 3 K CB 0.001 32.502 32.500 0.001 0.000 0.716 3 K HN 0.227 nan 8.250 nan 0.000 0.444 4 I N 1.683 122.280 120.570 0.045 0.000 2.286 4 I HA -0.188 3.982 4.170 -0.001 0.000 0.245 4 I C 2.006 178.227 176.117 0.175 0.000 1.104 4 I CA 1.275 62.626 61.300 0.085 0.000 1.397 4 I CB -0.699 37.365 38.000 0.107 0.000 1.072 4 I HN 0.157 nan 8.210 nan 0.000 0.417 5 K N 0.411 120.896 120.400 0.141 0.000 2.057 5 K HA -0.251 4.068 4.320 -0.001 0.000 0.207 5 K C 2.095 178.779 176.600 0.141 0.000 1.049 5 K CA 1.337 57.714 56.287 0.150 0.000 0.931 5 K CB -0.210 32.332 32.500 0.070 0.000 0.714 5 K HN 0.130 nan 8.250 nan 0.000 0.440 6 Q N 1.616 121.467 119.800 0.084 0.000 2.096 6 Q HA -0.125 4.214 4.340 -0.001 0.000 0.204 6 Q C 1.922 177.957 176.000 0.058 0.000 0.982 6 Q CA 1.322 57.161 55.803 0.060 0.000 0.850 6 Q CB -0.342 28.415 28.738 0.030 0.000 0.901 6 Q HN 0.356 nan 8.270 nan 0.000 0.422 7 L N -0.839 120.400 121.223 0.027 0.000 2.042 7 L HA -0.161 4.178 4.340 -0.001 0.000 0.210 7 L C 1.843 178.681 176.870 -0.053 0.000 1.076 7 L CA 1.327 56.134 54.840 -0.056 0.000 0.749 7 L CB -0.272 41.700 42.059 -0.146 0.000 0.893 7 L HN 0.258 nan 8.230 nan 0.000 0.432 8 F N -0.189 119.781 119.950 0.034 0.000 2.216 8 F HA -0.180 4.346 4.527 -0.001 0.000 0.300 8 F C 2.484 178.340 175.800 0.093 0.000 1.085 8 F CA 1.203 59.239 58.000 0.060 0.000 1.326 8 F CB -0.726 38.300 39.000 0.043 0.000 1.027 8 F HN 0.174 nan 8.300 nan 0.000 0.497 9 A N 0.150 123.111 122.820 0.235 0.000 1.873 9 A HA -0.183 4.136 4.320 -0.001 0.000 0.215 9 A C 2.090 179.784 177.584 0.184 0.000 1.186 9 A CA 1.797 53.936 52.037 0.171 0.000 0.616 9 A CB -0.836 18.222 19.000 0.097 0.000 0.823 9 A HN 0.315 nan 8.150 nan 0.000 0.442 10 N N 0.664 119.441 118.700 0.128 0.000 2.061 10 N HA -0.205 4.534 4.740 -0.001 0.000 0.193 10 N C 1.695 177.311 175.510 0.178 0.000 1.030 10 N CA 1.626 54.745 53.050 0.115 0.000 0.856 10 N CB -0.631 37.877 38.487 0.036 0.000 1.023 10 N HN 0.731 nan 8.380 nan 0.000 0.424 11 N N -0.402 118.395 118.700 0.161 0.000 2.080 11 N HA -0.201 4.539 4.740 -0.001 0.000 0.189 11 N C 1.869 177.571 175.510 0.320 0.000 1.036 11 N CA 0.879 54.059 53.050 0.216 0.000 0.846 11 N CB -0.307 38.241 38.487 0.103 0.000 1.015 11 N HN 0.318 nan 8.380 nan 0.000 0.423 12 Y N 1.526 121.937 120.300 0.184 0.000 2.128 12 Y HA -0.228 4.321 4.550 -0.001 0.000 0.284 12 Y C 3.087 179.055 175.900 0.115 0.000 1.154 12 Y CA 2.217 60.402 58.100 0.142 0.000 1.149 12 Y CB -0.620 37.911 38.460 0.120 0.000 0.976 12 Y HN 0.106 nan 8.280 nan 0.000 0.505 13 S N -0.442 115.485 115.700 0.378 0.000 2.359 13 S HA -0.297 4.173 4.470 -0.001 0.000 0.224 13 S C 1.799 176.503 174.600 0.174 0.000 1.035 13 S CA 1.784 60.140 58.200 0.261 0.000 1.018 13 S CB -0.899 62.427 63.200 0.210 0.000 0.876 13 S HN 0.738 nan 8.310 nan 0.000 0.448 14 W N 1.838 123.153 121.300 0.025 0.000 2.408 14 W HA 0.108 4.767 4.660 -0.001 0.000 0.311 14 W C 2.476 178.967 176.519 -0.046 0.000 1.190 14 W CA 1.560 58.898 57.345 -0.012 0.000 1.321 14 W CB -0.934 28.516 29.460 -0.016 0.000 1.143 14 W HN 0.321 nan 8.180 nan 0.000 0.501 15 A N 0.108 122.876 122.820 -0.086 0.000 1.902 15 A HA -0.273 4.046 4.320 -0.001 0.000 0.217 15 A C 1.912 179.224 177.584 -0.453 0.000 1.181 15 A CA 2.200 53.984 52.037 -0.421 0.000 0.623 15 A CB -1.129 17.831 19.000 -0.066 0.000 0.818 15 A HN 0.486 nan 8.150 nan 0.000 0.443 16 Q N -0.063 119.493 119.800 -0.406 0.000 2.079 16 Q HA -0.143 4.196 4.340 -0.001 0.000 0.200 16 Q C 2.177 178.018 176.000 -0.265 0.000 0.974 16 Q CA 2.020 57.583 55.803 -0.399 0.000 0.840 16 Q CB -0.356 28.065 28.738 -0.529 0.000 0.898 16 Q HN 0.650 nan 8.270 nan 0.000 0.430 17 R N -0.856 119.509 120.500 -0.224 0.000 2.117 17 R HA -0.185 4.154 4.340 -0.001 0.000 0.243 17 R C 1.879 178.023 176.300 -0.260 0.000 1.143 17 R CA 1.841 57.830 56.100 -0.186 0.000 0.968 17 R CB -0.222 29.998 30.300 -0.133 0.000 0.863 17 R HN 0.311 nan 8.270 nan 0.000 0.444 18 M N 0.820 120.161 119.600 -0.431 0.000 2.229 18 M HA -0.075 4.404 4.480 -0.001 0.000 0.264 18 M C 2.032 178.156 176.300 -0.293 0.000 1.063 18 M CA 1.599 56.629 55.300 -0.450 0.000 1.114 18 M CB -0.067 32.062 32.600 -0.784 0.000 1.387 18 M HN 0.061 nan 8.290 nan 0.000 0.420 19 K N -0.004 120.234 120.400 -0.269 0.000 2.007 19 K HA -0.153 4.166 4.320 -0.001 0.000 0.206 19 K C 1.677 178.197 176.600 -0.134 0.000 1.047 19 K CA 1.565 57.740 56.287 -0.186 0.000 0.937 19 K CB -0.133 32.258 32.500 -0.181 0.000 0.718 19 K HN 0.534 nan 8.250 nan 0.000 0.438 20 E N 0.287 120.411 120.200 -0.127 0.000 2.482 20 E HA -0.094 4.255 4.350 -0.001 0.000 0.196 20 E C 0.454 177.009 176.600 -0.076 0.000 1.047 20 E CA 0.321 56.670 56.400 -0.085 0.000 0.869 20 E CB 0.197 29.856 29.700 -0.068 0.000 0.836 20 E HN 0.306 nan 8.360 nan 0.000 0.520 33 Q N 0.862 120.705 119.800 0.071 0.000 2.046 33 Q HA 0.024 4.363 4.340 -0.001 0.000 0.200 33 Q C 0.380 176.387 176.000 0.011 0.000 0.975 33 Q CA 1.400 57.230 55.803 0.046 0.000 0.836 33 Q CB 0.555 29.303 28.738 0.017 0.000 0.896 33 Q HN 0.309 nan 8.270 nan 0.000 0.428 34 T N 3.148 117.662 114.554 -0.067 0.000 2.743 34 T HA 0.368 4.717 4.350 -0.001 0.000 0.292 34 T C -2.536 171.982 174.700 -0.304 0.000 0.972 34 T CA -1.506 60.489 62.100 -0.175 0.000 0.967 34 T CB 1.443 70.176 68.868 -0.225 0.000 0.926 34 T HN 0.124 nan 8.240 nan 0.000 0.459 35 P HA 0.261 nan 4.420 nan 0.000 0.274 35 P C -0.297 176.816 177.300 -0.313 0.000 1.237 35 P CA -0.344 62.698 63.100 -0.097 0.000 0.793 35 P CB 1.047 32.831 31.700 0.139 0.000 0.977 36 H N -1.396 117.686 119.070 0.020 0.000 2.755 36 H HA 0.265 4.821 4.556 -0.001 0.000 0.273 36 H C -0.461 174.604 175.328 -0.438 0.000 1.055 36 H CA 0.201 56.086 56.048 -0.272 0.000 1.191 36 H CB 0.028 29.535 29.762 -0.425 0.000 1.536 36 H HN 0.362 nan 8.280 nan 0.000 0.529 37 Y N 0.381 120.846 120.300 0.274 0.000 2.457 37 Y HA 0.310 4.859 4.550 -0.001 0.000 0.343 37 Y C -0.967 175.109 175.900 0.293 0.000 0.994 37 Y CA -1.442 56.834 58.100 0.293 0.000 1.031 37 Y CB 1.740 40.384 38.460 0.305 0.000 1.246 37 Y HN -0.113 nan 8.280 nan 0.000 0.449 38 L N 4.152 125.626 121.223 0.418 0.000 2.264 38 L HA 0.399 4.738 4.340 -0.001 0.000 0.289 38 L C -1.213 175.888 176.870 0.385 0.000 1.044 38 L CA -0.779 54.303 54.840 0.404 0.000 0.807 38 L CB 0.556 42.802 42.059 0.312 0.000 1.192 38 L HN 0.796 nan 8.230 nan 0.000 0.425 39 W N 8.403 129.805 121.300 0.171 0.000 2.278 39 W HA 0.431 5.090 4.660 -0.001 0.000 0.317 39 W C -1.341 175.235 176.519 0.095 0.000 1.030 39 W CA -0.837 56.564 57.345 0.094 0.000 1.334 39 W CB 1.257 30.759 29.460 0.071 0.000 1.215 39 W HN 0.432 nan 8.180 nan 0.000 0.405 40 I N 6.297 126.830 120.570 -0.061 0.000 2.321 40 I HA 0.499 4.668 4.170 -0.001 0.000 0.291 40 I C 0.353 176.378 176.117 -0.153 0.000 0.998 40 I CA -0.024 61.279 61.300 0.005 0.000 1.227 40 I CB 0.891 38.918 38.000 0.044 0.000 1.368 40 I HN 0.422 nan 8.210 nan 0.000 0.466 41 A N 5.053 127.873 122.820 0.000 0.000 2.534 41 A HA 0.589 4.908 4.320 -0.001 0.000 0.300 41 A C -1.368 176.271 177.584 0.093 0.000 1.223 41 A CA -0.503 51.559 52.037 0.041 0.000 0.666 41 A CB 1.200 20.349 19.000 0.249 0.000 1.316 41 A HN 0.648 nan 8.150 nan 0.000 0.468 42 C N -0.060 119.335 119.300 0.160 0.000 2.401 42 C HA 0.559 5.018 4.460 -0.001 0.000 0.365 42 C C 1.970 177.012 174.990 0.087 0.000 1.250 42 C CA 0.353 59.462 59.018 0.152 0.000 2.131 42 C CB 0.526 28.445 27.740 0.299 0.000 2.445 42 C HN 0.800 nan 8.230 nan 0.000 0.550 43 S N 2.366 118.089 115.700 0.039 0.000 2.419 43 S HA -0.136 4.333 4.470 -0.001 0.000 0.233 43 S C 1.405 176.008 174.600 0.004 0.000 1.016 43 S CA 1.486 59.680 58.200 -0.010 0.000 0.974 43 S CB -0.261 62.910 63.200 -0.048 0.000 0.786 43 S HN 0.835 nan 8.310 nan 0.000 0.492 44 D N 1.146 121.575 120.400 0.048 0.000 2.190 44 D HA -0.086 4.554 4.640 -0.001 0.000 0.200 44 D C 0.942 177.208 176.300 -0.055 0.000 0.992 44 D CA 0.895 54.904 54.000 0.015 0.000 0.854 44 D CB -0.460 40.383 40.800 0.072 0.000 0.936 44 D HN 0.311 nan 8.370 nan 0.000 0.462 45 S N -0.002 115.668 115.700 -0.052 0.000 3.336 45 S HA -0.247 4.222 4.470 -0.001 0.000 0.362 45 S C 1.213 175.774 174.600 -0.066 0.000 0.941 45 S CA 0.079 58.257 58.200 -0.037 0.000 1.297 45 S CB -0.442 62.738 63.200 -0.035 0.000 0.915 45 S HN 0.168 nan 8.310 nan 0.000 0.527 46 R N 0.685 121.120 120.500 -0.109 0.000 2.070 46 R HA 0.080 4.419 4.340 -0.001 0.000 0.227 46 R C 0.966 177.253 176.300 -0.021 0.000 1.147 46 R CA 1.592 57.656 56.100 -0.061 0.000 0.924 46 R CB -0.794 29.463 30.300 -0.071 0.000 0.827 46 R HN 0.451 nan 8.270 nan 0.000 0.431 47 V N 4.399 124.314 119.914 0.002 0.000 2.348 47 V HA 0.219 4.338 4.120 -0.001 0.000 0.270 47 V C -2.147 173.840 176.094 -0.178 0.000 1.037 47 V CA -1.892 60.308 62.300 -0.167 0.000 0.872 47 V CB 1.187 32.765 31.823 -0.409 0.000 1.002 47 V HN 0.135 nan 8.190 nan 0.000 0.464 48 P HA 0.106 nan 4.420 nan 0.000 0.268 48 P C 0.741 177.867 177.300 -0.291 0.000 1.208 48 P CA 0.027 63.013 63.100 -0.189 0.000 0.777 48 P CB 0.802 32.392 31.700 -0.182 0.000 0.875 49 A N 2.487 125.066 122.820 -0.401 0.000 1.972 49 A HA -0.203 4.117 4.320 -0.001 0.000 0.219 49 A C 1.782 179.006 177.584 -0.600 0.000 1.169 49 A CA 1.629 53.198 52.037 -0.780 0.000 0.635 49 A CB -0.921 17.309 19.000 -1.283 0.000 0.810 49 A HN 0.543 nan 8.150 nan 0.000 0.446 50 E N -0.292 119.671 120.200 -0.395 0.000 2.107 50 E HA -0.097 4.253 4.350 -0.001 0.000 0.191 50 E C 1.970 178.422 176.600 -0.248 0.000 0.982 50 E CA 1.382 57.609 56.400 -0.289 0.000 0.809 50 E CB -0.130 29.441 29.700 -0.215 0.000 0.756 50 E HN 0.681 nan 8.360 nan 0.000 0.459 51 K N 0.295 120.547 120.400 -0.246 0.000 2.062 51 K HA -0.004 4.315 4.320 -0.001 0.000 0.205 51 K C 1.887 178.345 176.600 -0.236 0.000 1.051 51 K CA 0.660 56.818 56.287 -0.215 0.000 0.941 51 K CB -0.032 32.346 32.500 -0.204 0.000 0.719 51 K HN 0.048 nan 8.250 nan 0.000 0.440 52 L N 0.375 121.426 121.223 -0.286 0.000 2.083 52 L HA -0.172 4.167 4.340 -0.001 0.000 0.209 52 L C 2.430 179.184 176.870 -0.195 0.000 1.083 52 L CA 1.862 56.547 54.840 -0.259 0.000 0.752 52 L CB -0.493 41.418 42.059 -0.246 0.000 0.899 52 L HN 0.460 nan 8.230 nan 0.000 0.433 53 T N -5.678 108.733 114.554 -0.238 0.000 3.023 53 T HA 0.005 4.354 4.350 -0.001 0.000 0.249 53 T C 1.015 175.619 174.700 -0.161 0.000 1.050 53 T CA 0.261 62.249 62.100 -0.187 0.000 1.088 53 T CB -0.251 68.456 68.868 -0.269 0.000 0.946 53 T HN 0.389 nan 8.240 nan 0.000 0.480 54 N N 0.729 119.327 118.700 -0.169 0.000 2.721 54 N HA -0.128 4.611 4.740 -0.001 0.000 0.249 54 N C -0.820 174.626 175.510 -0.107 0.000 1.072 54 N CA -0.195 52.778 53.050 -0.128 0.000 0.710 54 N CB -1.226 37.200 38.487 -0.102 0.000 0.993 54 N HN 0.528 nan 8.380 nan 0.000 0.547 55 L N 0.741 121.886 121.223 -0.130 0.000 2.439 55 L HA 0.307 4.646 4.340 -0.001 0.000 0.259 55 L C 0.805 177.625 176.870 -0.083 0.000 1.129 55 L CA -0.628 54.158 54.840 -0.089 0.000 0.803 55 L CB 0.616 42.605 42.059 -0.116 0.000 1.161 55 L HN 0.163 nan 8.230 nan 0.000 0.462 56 E N 1.416 121.574 120.200 -0.069 0.000 2.415 56 E HA 0.091 4.440 4.350 -0.001 0.000 0.262 56 E C -2.267 174.197 176.600 -0.228 0.000 1.038 56 E CA -1.137 55.146 56.400 -0.195 0.000 0.921 56 E CB -0.133 29.346 29.700 -0.367 0.000 0.950 56 E HN 0.264 nan 8.360 nan 0.000 0.438 57 P HA 0.009 nan 4.420 nan 0.000 0.265 57 P C 0.641 177.879 177.300 -0.104 0.000 1.187 57 P CA 0.947 63.968 63.100 -0.132 0.000 0.766 57 P CB 0.561 32.214 31.700 -0.078 0.000 0.820 58 G N 2.082 110.883 108.800 0.002 0.000 2.199 58 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.254 58 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.254 58 G C 1.046 176.036 174.900 0.150 0.000 0.982 58 G CA -0.097 45.056 45.100 0.088 0.000 0.632 58 G HN 0.504 nan 8.290 nan 0.000 0.529 59 E N -0.217 120.078 120.200 0.159 0.000 2.358 59 E HA 0.137 4.486 4.350 -0.001 0.000 0.195 59 E C 1.316 178.134 176.600 0.363 0.000 1.010 59 E CA 0.408 56.993 56.400 0.309 0.000 0.856 59 E CB 0.072 30.015 29.700 0.404 0.000 0.795 59 E HN 0.616 nan 8.360 nan 0.000 0.504 60 L N 1.166 122.531 121.223 0.236 0.000 2.264 60 L HA 0.266 4.605 4.340 -0.001 0.000 0.289 60 L C -0.199 176.851 176.870 0.301 0.000 1.044 60 L CA -0.735 54.259 54.840 0.256 0.000 0.807 60 L CB 0.665 42.766 42.059 0.070 0.000 1.192 60 L HN -0.143 nan 8.230 nan 0.000 0.425 61 F N 4.177 124.239 119.950 0.187 0.000 2.411 61 F HA 0.540 5.066 4.527 -0.001 0.000 0.350 61 F C -0.234 175.692 175.800 0.211 0.000 1.114 61 F CA -0.443 57.660 58.000 0.172 0.000 1.135 61 F CB 1.238 40.340 39.000 0.170 0.000 1.120 61 F HN 0.008 nan 8.300 nan 0.000 0.495 62 V N 5.394 125.225 119.914 -0.137 0.000 2.656 62 V HA 0.302 4.421 4.120 -0.001 0.000 0.307 62 V C -1.241 174.840 176.094 -0.021 0.000 1.051 62 V CA -0.838 61.481 62.300 0.031 0.000 0.893 62 V CB 1.714 33.558 31.823 0.036 0.000 0.999 62 V HN 0.741 nan 8.190 nan 0.000 0.426 63 H N 4.238 123.318 119.070 0.017 0.000 2.538 63 H HA 0.743 5.298 4.556 -0.001 0.000 0.353 63 H C -0.579 174.787 175.328 0.064 0.000 1.109 63 H CA -0.621 55.430 56.048 0.006 0.000 1.192 63 H CB 1.339 31.118 29.762 0.029 0.000 1.555 63 H HN 0.601 nan 8.280 nan 0.000 0.518 64 R N 3.563 123.756 120.500 -0.512 0.000 2.628 64 R HA 0.359 4.699 4.340 -0.001 0.000 0.288 64 R C -1.047 174.947 176.300 -0.509 0.000 0.980 64 R CA -1.056 54.829 56.100 -0.358 0.000 0.891 64 R CB 1.555 31.776 30.300 -0.132 0.000 1.188 64 R HN 0.903 nan 8.270 nan 0.000 0.450 65 N N -1.174 117.364 118.700 -0.270 0.000 2.732 65 N HA 0.198 4.937 4.740 -0.001 0.000 0.259 65 N C -1.226 174.296 175.510 0.020 0.000 1.402 65 N CA -0.879 52.080 53.050 -0.151 0.000 0.829 65 N CB 1.062 39.565 38.487 0.026 0.000 1.495 65 N HN 0.116 nan 8.380 nan 0.000 0.511 66 V N 0.690 120.613 119.914 0.014 0.000 2.450 66 V HA 0.407 4.526 4.120 -0.001 0.000 0.281 66 V C 1.110 177.402 176.094 0.329 0.000 1.019 66 V CA 0.709 63.091 62.300 0.136 0.000 1.062 66 V CB -0.532 31.320 31.823 0.048 0.000 0.979 66 V HN 1.230 nan 8.190 nan 0.000 0.477 67 A N 5.384 128.319 122.820 0.192 0.000 2.905 67 A HA -0.200 4.120 4.320 -0.001 0.000 0.260 67 A C 0.887 178.540 177.584 0.114 0.000 1.398 67 A CA 0.670 52.782 52.037 0.124 0.000 0.840 67 A CB -2.174 16.889 19.000 0.104 0.000 1.059 67 A HN 2.015 nan 8.150 nan 0.000 0.647 68 N N -1.599 117.187 118.700 0.142 0.000 2.669 68 N HA -0.234 4.505 4.740 -0.001 0.000 0.266 68 N C -0.311 175.250 175.510 0.085 0.000 1.024 68 N CA 1.594 54.706 53.050 0.103 0.000 0.766 68 N CB -1.393 37.122 38.487 0.045 0.000 0.898 68 N HN 0.913 nan 8.380 nan 0.000 0.548 69 Q N 0.003 119.891 119.800 0.146 0.000 2.222 69 Q HA 0.561 4.900 4.340 -0.001 0.000 0.252 69 Q C -0.160 175.847 176.000 0.013 0.000 0.926 69 Q CA -0.868 54.937 55.803 0.003 0.000 0.899 69 Q CB 2.311 30.932 28.738 -0.195 0.000 1.250 69 Q HN 0.250 nan 8.270 nan 0.000 0.441 70 V N 4.071 123.926 119.914 -0.097 0.000 2.266 70 V HA 0.323 4.443 4.120 -0.001 0.000 0.271 70 V C -0.216 175.719 176.094 -0.265 0.000 1.032 70 V CA -0.302 61.932 62.300 -0.111 0.000 0.806 70 V CB 0.432 32.212 31.823 -0.072 0.000 1.052 70 V HN 0.642 nan 8.190 nan 0.000 0.449 71 I N 3.662 124.026 120.570 -0.342 0.000 2.396 71 I HA 0.326 4.496 4.170 -0.001 0.000 0.292 71 I C 1.607 177.519 176.117 -0.342 0.000 0.999 71 I CA -0.579 60.376 61.300 -0.575 0.000 1.310 71 I CB 1.310 38.836 38.000 -0.791 0.000 1.404 71 I HN 0.591 nan 8.210 nan 0.000 0.496 72 H N 3.015 121.948 119.070 -0.229 0.000 2.390 72 H HA -0.123 4.433 4.556 -0.001 0.000 0.298 72 H C 1.549 176.800 175.328 -0.128 0.000 1.106 72 H CA 2.009 57.965 56.048 -0.154 0.000 1.297 72 H CB -0.344 29.348 29.762 -0.117 0.000 1.375 72 H HN 0.643 nan 8.280 nan 0.000 0.509 73 T N -1.557 113.004 114.554 0.011 0.000 3.215 73 T HA 0.095 4.444 4.350 -0.001 0.000 0.271 73 T C 0.068 174.788 174.700 0.034 0.000 1.012 73 T CA -0.477 61.633 62.100 0.016 0.000 0.899 73 T CB 0.025 68.928 68.868 0.058 0.000 1.089 73 T HN -0.015 nan 8.240 nan 0.000 0.552 74 D N 0.727 121.132 120.400 0.009 0.000 2.365 74 D HA 0.259 4.898 4.640 -0.001 0.000 0.237 74 D C 0.477 176.836 176.300 0.098 0.000 1.190 74 D CA -1.173 52.891 54.000 0.105 0.000 0.867 74 D CB 0.121 40.999 40.800 0.130 0.000 1.050 74 D HN 0.172 nan 8.370 nan 0.000 0.491 75 F N 3.456 123.432 119.950 0.045 0.000 2.216 75 F HA -0.175 4.351 4.527 -0.001 0.000 0.300 75 F C 2.112 177.912 175.800 -0.000 0.000 1.085 75 F CA 0.824 58.835 58.000 0.019 0.000 1.326 75 F CB 0.095 39.109 39.000 0.024 0.000 1.027 75 F HN 0.423 nan 8.300 nan 0.000 0.497 76 N N 0.194 119.038 118.700 0.240 0.000 2.028 76 N HA -0.251 4.489 4.740 -0.001 0.000 0.194 76 N C 2.226 177.695 175.510 -0.069 0.000 1.050 76 N CA 1.905 55.027 53.050 0.119 0.000 0.848 76 N CB -1.099 37.470 38.487 0.136 0.000 1.038 76 N HN 0.411 nan 8.380 nan 0.000 0.423 77 C N 0.891 120.089 119.300 -0.169 0.000 2.425 77 C HA 0.080 4.539 4.460 -0.001 0.000 0.277 77 C C 2.766 177.635 174.990 -0.202 0.000 1.280 77 C CA 0.227 58.986 59.018 -0.431 0.000 1.744 77 C CB -1.428 26.174 27.740 -0.229 0.000 1.989 77 C HN 0.473 nan 8.230 nan 0.000 0.491 78 L N 0.675 121.826 121.223 -0.121 0.000 2.141 78 L HA -0.048 4.291 4.340 -0.001 0.000 0.209 78 L C 2.725 179.539 176.870 -0.093 0.000 1.094 78 L CA 1.756 56.518 54.840 -0.129 0.000 0.763 78 L CB -1.321 40.620 42.059 -0.196 0.000 0.908 78 L HN 0.415 nan 8.230 nan 0.000 0.437 79 S N -0.435 115.241 115.700 -0.039 0.000 2.368 79 S HA -0.132 4.337 4.470 -0.001 0.000 0.225 79 S C 2.111 176.772 174.600 0.101 0.000 1.030 79 S CA 0.986 59.222 58.200 0.060 0.000 0.999 79 S CB -0.088 63.212 63.200 0.167 0.000 0.844 79 S HN 0.196 nan 8.310 nan 0.000 0.459 80 V N 1.521 121.470 119.914 0.058 0.000 2.255 80 V HA -0.166 3.954 4.120 -0.001 0.000 0.247 80 V C 2.334 178.568 176.094 0.233 0.000 1.051 80 V CA 1.592 63.999 62.300 0.178 0.000 1.018 80 V CB -0.826 31.006 31.823 0.016 0.000 0.641 80 V HN 0.336 nan 8.190 nan 0.000 0.445 81 V N -0.126 119.837 119.914 0.080 0.000 2.287 81 V HA -0.314 3.805 4.120 -0.001 0.000 0.248 81 V C 2.522 178.627 176.094 0.019 0.000 1.053 81 V CA 2.379 64.703 62.300 0.040 0.000 1.027 81 V CB -0.725 31.076 31.823 -0.038 0.000 0.646 81 V HN 0.588 nan 8.190 nan 0.000 0.447 82 Q N -0.871 118.937 119.800 0.013 0.000 2.079 82 Q HA -0.238 4.101 4.340 -0.001 0.000 0.200 82 Q C 2.231 178.252 176.000 0.035 0.000 0.974 82 Q CA 2.085 57.883 55.803 -0.008 0.000 0.840 82 Q CB -0.329 28.397 28.738 -0.020 0.000 0.898 82 Q HN 0.741 nan 8.270 nan 0.000 0.430 83 Y N 0.779 121.066 120.300 -0.021 0.000 2.114 83 Y HA -0.208 4.341 4.550 -0.001 0.000 0.284 83 Y C 2.243 178.060 175.900 -0.138 0.000 1.143 83 Y CA 2.111 60.184 58.100 -0.044 0.000 1.135 83 Y CB -0.659 37.819 38.460 0.030 0.000 0.980 83 Y HN 0.179 nan 8.280 nan 0.000 0.499 84 A N -0.578 122.187 122.820 -0.092 0.000 1.892 84 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 84 A C 2.341 179.784 177.584 -0.234 0.000 1.188 84 A CA 2.505 54.383 52.037 -0.265 0.000 0.631 84 A CB -1.378 17.619 19.000 -0.005 0.000 0.822 84 A HN 0.358 nan 8.150 nan 0.000 0.447 85 V N 0.250 120.078 119.914 -0.145 0.000 2.273 85 V HA -0.157 3.962 4.120 -0.001 0.000 0.242 85 V C 2.118 178.114 176.094 -0.163 0.000 1.035 85 V CA 2.173 64.385 62.300 -0.146 0.000 1.013 85 V CB -0.754 30.986 31.823 -0.140 0.000 0.652 85 V HN 0.497 nan 8.190 nan 0.000 0.452 86 D N -0.236 120.073 120.400 -0.153 0.000 2.162 86 D HA -0.056 4.583 4.640 -0.001 0.000 0.203 86 D C 2.004 178.197 176.300 -0.179 0.000 0.967 86 D CA 1.069 54.986 54.000 -0.138 0.000 0.840 86 D CB 0.037 40.780 40.800 -0.095 0.000 0.972 86 D HN 0.346 nan 8.370 nan 0.000 0.482 87 V N 0.509 120.253 119.914 -0.284 0.000 2.490 87 V HA 0.007 4.126 4.120 -0.001 0.000 0.238 87 V C 2.395 178.232 176.094 -0.428 0.000 1.056 87 V CA 0.555 62.631 62.300 -0.373 0.000 1.075 87 V CB -0.264 31.219 31.823 -0.567 0.000 0.746 87 V HN 0.085 nan 8.190 nan 0.000 0.479 88 L N -0.271 120.607 121.223 -0.575 0.000 2.395 88 L HA 0.096 4.436 4.340 -0.001 0.000 0.218 88 L C 0.982 177.673 176.870 -0.298 0.000 1.130 88 L CA 0.334 54.891 54.840 -0.472 0.000 0.826 88 L CB -0.243 41.456 42.059 -0.599 0.000 0.941 88 L HN 0.291 nan 8.230 nan 0.000 0.451 89 K N 0.104 120.355 120.400 -0.248 0.000 3.129 89 K HA -0.165 4.154 4.320 -0.001 0.000 0.273 89 K C -0.020 176.493 176.600 -0.145 0.000 1.123 89 K CA 0.653 56.840 56.287 -0.166 0.000 0.800 89 K CB -2.387 30.037 32.500 -0.127 0.000 1.238 89 K HN 0.315 nan 8.250 nan 0.000 0.492 90 I N 1.326 121.796 120.570 -0.165 0.000 2.683 90 I HA -0.124 4.045 4.170 -0.001 0.000 0.286 90 I C 1.634 177.682 176.117 -0.115 0.000 1.175 90 I CA 0.791 62.017 61.300 -0.122 0.000 1.429 90 I CB 0.330 38.279 38.000 -0.085 0.000 1.371 90 I HN 0.140 nan 8.210 nan 0.000 0.569 91 E N 4.547 124.641 120.200 -0.176 0.000 2.481 91 E HA 0.118 4.467 4.350 -0.001 0.000 0.198 91 E C -0.608 175.726 176.600 -0.443 0.000 1.027 91 E CA 0.145 56.359 56.400 -0.309 0.000 0.900 91 E CB 0.405 29.851 29.700 -0.424 0.000 0.993 91 E HN 0.491 nan 8.360 nan 0.000 0.482 92 H N 0.052 119.192 119.070 0.117 0.000 2.782 92 H HA 0.403 4.959 4.556 -0.001 0.000 0.347 92 H C -0.666 174.792 175.328 0.216 0.000 1.038 92 H CA -0.554 55.633 56.048 0.231 0.000 1.255 92 H CB 1.336 31.270 29.762 0.288 0.000 1.623 92 H HN -0.059 nan 8.280 nan 0.000 0.525 93 I N 4.455 125.219 120.570 0.323 0.000 2.406 93 I HA 0.346 4.516 4.170 -0.001 0.000 0.290 93 I C -0.176 176.002 176.117 0.102 0.000 0.999 93 I CA -0.520 60.892 61.300 0.185 0.000 1.124 93 I CB 1.796 39.849 38.000 0.089 0.000 1.289 93 I HN 0.310 nan 8.210 nan 0.000 0.441 94 I N 6.886 127.406 120.570 -0.082 0.000 2.418 94 I HA 0.418 4.587 4.170 -0.001 0.000 0.287 94 I C -0.387 175.413 176.117 -0.528 0.000 1.008 94 I CA -0.395 60.626 61.300 -0.465 0.000 1.104 94 I CB 1.812 39.326 38.000 -0.810 0.000 1.264 94 I HN 0.365 nan 8.210 nan 0.000 0.438 95 I N 5.560 125.855 120.570 -0.460 0.000 2.331 95 I HA 0.280 4.449 4.170 -0.001 0.000 0.292 95 I C -0.403 175.438 176.117 -0.459 0.000 0.998 95 I CA -0.340 60.732 61.300 -0.379 0.000 1.267 95 I CB 1.347 39.240 38.000 -0.178 0.000 1.386 95 I HN 0.550 nan 8.210 nan 0.000 0.476 96 C N 5.988 124.990 119.300 -0.496 0.000 2.340 96 C HA 0.798 5.257 4.460 -0.001 0.000 0.323 96 C C 0.635 175.598 174.990 -0.046 0.000 1.260 96 C CA -0.178 58.664 59.018 -0.293 0.000 1.464 96 C CB -0.070 27.371 27.740 -0.499 0.000 2.156 96 C HN 0.960 nan 8.230 nan 0.000 0.476 97 G N 3.127 111.930 108.800 0.005 0.000 2.613 97 G HA2 0.779 4.738 3.960 -0.001 0.000 0.303 97 G HA3 0.779 4.738 3.960 -0.001 0.000 0.303 97 G C -1.148 173.707 174.900 -0.076 0.000 1.312 97 G CA -0.361 44.734 45.100 -0.009 0.000 1.036 97 G HN 1.061 nan 8.290 nan 0.000 0.513 98 H N -3.169 115.732 119.070 -0.281 0.000 3.046 98 H HA 0.625 5.180 4.556 -0.001 0.000 0.361 98 H C 0.014 175.181 175.328 -0.268 0.000 1.235 98 H CA -0.480 55.247 56.048 -0.534 0.000 1.146 98 H CB 0.787 30.091 29.762 -0.763 0.000 1.859 98 H HN 0.693 nan 8.280 nan 0.000 0.548 99 T N -0.351 114.086 114.554 -0.195 0.000 2.766 99 T HA 0.123 4.472 4.350 -0.001 0.000 0.295 99 T C 0.647 175.344 174.700 -0.005 0.000 1.024 99 T CA -0.014 62.023 62.100 -0.104 0.000 1.018 99 T CB 0.239 69.095 68.868 -0.020 0.000 1.002 99 T HN 0.989 nan 8.240 nan 0.000 0.532 100 N N -0.836 117.892 118.700 0.047 0.000 2.725 100 N HA -0.179 4.561 4.740 -0.001 0.000 0.251 100 N C -0.540 175.061 175.510 0.152 0.000 1.031 100 N CA 0.438 53.576 53.050 0.147 0.000 0.720 100 N CB -1.751 36.804 38.487 0.114 0.000 0.930 100 N HN 0.896 nan 8.380 nan 0.000 0.543 101 C N -0.104 119.206 119.300 0.017 0.000 2.303 101 C HA 0.675 5.134 4.460 -0.001 0.000 0.341 101 C C 2.281 177.359 174.990 0.146 0.000 1.244 101 C CA 0.000 58.956 59.018 -0.104 0.000 1.765 101 C CB -0.371 27.066 27.740 -0.505 0.000 2.379 101 C HN 0.583 nan 8.230 nan 0.000 0.530 102 G N 4.389 113.282 108.800 0.156 0.000 2.469 102 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.220 102 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.220 102 G C 1.569 176.535 174.900 0.110 0.000 1.136 102 G CA 1.144 46.319 45.100 0.125 0.000 0.759 102 G HN 1.017 nan 8.290 nan 0.000 0.562 103 G N 0.947 109.798 108.800 0.084 0.000 2.402 103 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.216 103 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.216 103 G C 1.661 176.576 174.900 0.026 0.000 1.162 103 G CA 0.814 45.961 45.100 0.077 0.000 0.777 103 G HN 0.311 nan 8.290 nan 0.000 0.539 104 I N 0.753 121.293 120.570 -0.049 0.000 2.226 104 I HA -0.127 4.042 4.170 -0.001 0.000 0.245 104 I C 2.432 178.431 176.117 -0.196 0.000 1.100 104 I CA 1.173 62.374 61.300 -0.164 0.000 1.374 104 I CB -1.276 36.562 38.000 -0.271 0.000 1.057 104 I HN 0.238 nan 8.210 nan 0.000 0.413 105 H N 0.688 119.701 119.070 -0.096 0.000 2.353 105 H HA -0.036 4.520 4.556 -0.001 0.000 0.300 105 H C 2.245 177.542 175.328 -0.051 0.000 1.090 105 H CA 1.656 57.653 56.048 -0.084 0.000 1.327 105 H CB 0.060 29.788 29.762 -0.057 0.000 1.383 105 H HN 0.293 nan 8.280 nan 0.000 0.508 106 A N 1.190 124.070 122.820 0.100 0.000 1.933 106 A HA -0.111 4.209 4.320 -0.001 0.000 0.218 106 A C 2.697 180.312 177.584 0.052 0.000 1.175 106 A CA 1.642 53.723 52.037 0.074 0.000 0.628 106 A CB -0.775 18.272 19.000 0.078 0.000 0.814 106 A HN 0.441 nan 8.150 nan 0.000 0.444 107 A N -0.616 122.216 122.820 0.019 0.000 1.940 107 A HA -0.122 4.197 4.320 -0.001 0.000 0.219 107 A C 2.202 179.803 177.584 0.028 0.000 1.176 107 A CA 1.850 53.895 52.037 0.014 0.000 0.631 107 A CB -0.492 18.491 19.000 -0.029 0.000 0.814 107 A HN 0.548 nan 8.150 nan 0.000 0.446 108 M N -0.606 118.941 119.600 -0.087 0.000 2.447 108 M HA 0.156 4.635 4.480 -0.001 0.000 0.264 108 M C 1.145 177.494 176.300 0.083 0.000 1.095 108 M CA 0.357 55.555 55.300 -0.170 0.000 1.125 108 M CB -0.206 32.081 32.600 -0.523 0.000 1.389 108 M HN 0.390 nan 8.290 nan 0.000 0.459 109 A N 0.636 123.504 122.820 0.080 0.000 2.332 109 A HA 0.103 4.422 4.320 -0.001 0.000 0.258 109 A C 0.378 178.046 177.584 0.138 0.000 1.087 109 A CA -0.397 51.706 52.037 0.111 0.000 0.802 109 A CB 0.288 19.338 19.000 0.083 0.000 1.042 109 A HN 0.217 nan 8.150 nan 0.000 0.489 110 D N 0.398 120.874 120.400 0.127 0.000 2.347 110 D HA 0.012 4.652 4.640 -0.001 0.000 0.213 110 D C -0.006 176.346 176.300 0.086 0.000 0.985 110 D CA 0.788 54.858 54.000 0.116 0.000 0.879 110 D CB 0.112 40.973 40.800 0.102 0.000 0.919 110 D HN 0.499 nan 8.370 nan 0.000 0.526 111 K N 1.703 122.148 120.400 0.075 0.000 2.412 111 K HA 0.023 4.342 4.320 -0.001 0.000 0.281 111 K C -0.072 176.563 176.600 0.059 0.000 1.027 111 K CA -0.173 56.149 56.287 0.059 0.000 0.989 111 K CB 0.676 33.207 32.500 0.051 0.000 0.935 111 K HN -0.144 nan 8.250 nan 0.000 0.475 112 D N 3.707 124.138 120.400 0.051 0.000 2.336 112 D HA 0.052 4.692 4.640 -0.001 0.000 0.249 112 D C 0.311 176.637 176.300 0.044 0.000 1.213 112 D CA -0.046 53.983 54.000 0.049 0.000 0.870 112 D CB 0.538 41.364 40.800 0.043 0.000 1.076 112 D HN 0.389 nan 8.370 nan 0.000 0.483 113 L N 2.937 124.188 121.223 0.048 0.000 2.640 113 L HA 0.370 4.709 4.340 -0.001 0.000 0.230 113 L C 1.479 178.372 176.870 0.038 0.000 1.123 113 L CA 0.029 54.894 54.840 0.042 0.000 0.900 113 L CB -0.475 41.612 42.059 0.046 0.000 1.146 113 L HN 0.670 nan 8.230 nan 0.000 0.484 114 G N 0.421 109.246 108.800 0.042 0.000 2.464 114 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.216 114 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.216 114 G C 0.158 175.087 174.900 0.050 0.000 1.186 114 G CA -0.066 45.057 45.100 0.039 0.000 1.010 114 G HN -0.052 nan 8.290 nan 0.000 0.585 115 L N 0.319 121.569 121.223 0.046 0.000 2.043 115 L HA 0.038 4.377 4.340 -0.001 0.000 0.212 115 L C 2.755 179.680 176.870 0.093 0.000 1.075 115 L CA 3.059 57.935 54.840 0.060 0.000 0.752 115 L CB -0.651 41.433 42.059 0.041 0.000 0.891 115 L HN 0.790 nan 8.230 nan 0.000 0.432 116 I N -0.078 120.541 120.570 0.081 0.000 2.335 116 I HA -0.320 3.849 4.170 -0.001 0.000 0.251 116 I C 2.018 178.237 176.117 0.170 0.000 1.129 116 I CA 1.386 62.761 61.300 0.124 0.000 1.402 116 I CB -0.619 37.427 38.000 0.077 0.000 1.069 116 I HN 0.388 nan 8.210 nan 0.000 0.424 117 N N 0.978 119.748 118.700 0.117 0.000 2.149 117 N HA -0.195 4.544 4.740 -0.001 0.000 0.188 117 N C 1.561 177.133 175.510 0.104 0.000 1.019 117 N CA 1.593 54.704 53.050 0.102 0.000 0.857 117 N CB -0.383 38.149 38.487 0.074 0.000 0.997 117 N HN 0.469 nan 8.380 nan 0.000 0.426 118 N N -0.266 118.505 118.700 0.117 0.000 2.120 118 N HA -0.193 4.546 4.740 -0.001 0.000 0.188 118 N C 1.545 177.148 175.510 0.155 0.000 1.024 118 N CA 0.740 53.851 53.050 0.102 0.000 0.852 118 N CB -0.478 38.077 38.487 0.114 0.000 1.003 118 N HN 0.487 nan 8.380 nan 0.000 0.424 119 W N 2.232 123.570 121.300 0.064 0.000 2.358 119 W HA -0.065 4.594 4.660 -0.001 0.000 0.303 119 W C 1.381 177.979 176.519 0.131 0.000 1.208 119 W CA 0.766 58.184 57.345 0.122 0.000 1.274 119 W CB -0.133 29.377 29.460 0.084 0.000 1.138 119 W HN 0.019 nan 8.180 nan 0.000 0.515 120 L N 0.559 121.900 121.223 0.196 0.000 2.492 120 L HA -0.126 4.213 4.340 -0.001 0.000 0.223 120 L C 2.370 179.228 176.870 -0.020 0.000 1.132 120 L CA 0.032 54.918 54.840 0.077 0.000 0.850 120 L CB -0.672 41.461 42.059 0.123 0.000 0.966 120 L HN -0.063 nan 8.230 nan 0.000 0.454 121 L N -0.721 120.460 121.223 -0.070 0.000 2.191 121 L HA -0.229 4.110 4.340 -0.001 0.000 0.212 121 L C 2.679 179.418 176.870 -0.218 0.000 1.103 121 L CA 0.914 55.666 54.840 -0.148 0.000 0.769 121 L CB -0.651 41.301 42.059 -0.179 0.000 0.908 121 L HN 0.410 nan 8.230 nan 0.000 0.438 122 H N -0.424 118.555 119.070 -0.152 0.000 2.387 122 H HA -0.120 4.436 4.556 -0.001 0.000 0.299 122 H C 2.252 177.493 175.328 -0.146 0.000 1.090 122 H CA 1.262 57.201 56.048 -0.181 0.000 1.332 122 H CB 0.174 29.753 29.762 -0.305 0.000 1.386 122 H HN 0.256 nan 8.280 nan 0.000 0.516 123 I N 0.978 121.530 120.570 -0.030 0.000 2.315 123 I HA -0.181 3.989 4.170 -0.001 0.000 0.248 123 I C 2.434 178.525 176.117 -0.043 0.000 1.117 123 I CA 0.894 62.172 61.300 -0.037 0.000 1.404 123 I CB -0.794 37.178 38.000 -0.047 0.000 1.071 123 I HN 0.154 nan 8.210 nan 0.000 0.419 124 R N 0.606 121.045 120.500 -0.102 0.000 2.092 124 R HA -0.153 4.186 4.340 -0.001 0.000 0.231 124 R C 1.847 177.829 176.300 -0.530 0.000 1.119 124 R CA 1.304 57.235 56.100 -0.281 0.000 0.970 124 R CB -0.256 29.852 30.300 -0.320 0.000 0.864 124 R HN 0.358 nan 8.270 nan 0.000 0.440 125 D N 0.885 121.141 120.400 -0.239 0.000 2.123 125 D HA -0.164 4.475 4.640 -0.001 0.000 0.196 125 D C 1.879 178.198 176.300 0.033 0.000 0.992 125 D CA 1.192 55.156 54.000 -0.059 0.000 0.833 125 D CB -0.186 40.622 40.800 0.014 0.000 0.954 125 D HN 0.230 nan 8.370 nan 0.000 0.455 126 I N -0.097 120.509 120.570 0.060 0.000 2.286 126 I HA -0.229 3.940 4.170 -0.001 0.000 0.248 126 I C 2.319 178.602 176.117 0.278 0.000 1.115 126 I CA 0.581 61.989 61.300 0.181 0.000 1.392 126 I CB -0.126 37.957 38.000 0.139 0.000 1.065 126 I HN 0.129 nan 8.210 nan 0.000 0.418 127 W N 1.986 123.235 121.300 -0.086 0.000 2.354 127 W HA -0.238 4.421 4.660 -0.001 0.000 0.315 127 W C 2.168 178.741 176.519 0.091 0.000 1.206 127 W CA 1.366 58.670 57.345 -0.069 0.000 1.290 127 W CB -0.884 28.427 29.460 -0.247 0.000 1.152 127 W HN 0.076 nan 8.180 nan 0.000 0.489 128 F N 1.194 121.181 119.950 0.063 0.000 2.171 128 F HA -0.104 4.423 4.527 -0.001 0.000 0.300 128 F C 2.450 178.239 175.800 -0.018 0.000 1.090 128 F CA 1.650 59.588 58.000 -0.103 0.000 1.293 128 F CB -1.643 37.276 39.000 -0.135 0.000 1.013 128 F HN -0.047 nan 8.300 nan 0.000 0.486 129 K N -0.337 120.174 120.400 0.184 0.000 2.063 129 K HA -0.174 4.145 4.320 -0.001 0.000 0.208 129 K C 1.026 177.540 176.600 -0.144 0.000 1.048 129 K CA 1.638 57.918 56.287 -0.012 0.000 0.928 129 K CB -0.229 32.225 32.500 -0.076 0.000 0.713 129 K HN 0.296 nan 8.250 nan 0.000 0.442 130 H N -1.063 118.111 119.070 0.173 0.000 2.503 130 H HA 0.135 4.691 4.556 -0.001 0.000 0.296 130 H C 1.235 176.693 175.328 0.218 0.000 1.097 130 H CA 0.285 56.432 56.048 0.165 0.000 1.055 130 H CB 0.816 30.658 29.762 0.133 0.000 1.580 130 H HN 0.433 nan 8.280 nan 0.000 0.546 131 G N 0.161 109.126 108.800 0.274 0.000 2.422 131 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.218 131 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.218 131 G C 1.510 176.540 174.900 0.216 0.000 1.146 131 G CA 0.383 45.632 45.100 0.248 0.000 0.769 131 G HN 0.470 nan 8.290 nan 0.000 0.547 132 H N 0.335 119.465 119.070 0.101 0.000 2.321 132 H HA 0.036 4.592 4.556 -0.001 0.000 0.300 132 H C 2.426 177.809 175.328 0.091 0.000 1.087 132 H CA 1.305 57.397 56.048 0.073 0.000 1.319 132 H CB -0.204 29.584 29.762 0.042 0.000 1.379 132 H HN 0.272 nan 8.280 nan 0.000 0.501 133 L N 0.636 121.977 121.223 0.197 0.000 1.971 133 L HA -0.233 4.107 4.340 -0.001 0.000 0.215 133 L C 2.657 179.572 176.870 0.074 0.000 1.072 133 L CA 1.563 56.479 54.840 0.126 0.000 0.758 133 L CB -0.501 41.665 42.059 0.178 0.000 0.889 133 L HN 0.290 nan 8.230 nan 0.000 0.433 134 L N -0.460 120.855 121.223 0.154 0.000 2.131 134 L HA -0.136 4.203 4.340 -0.001 0.000 0.210 134 L C 2.611 179.565 176.870 0.141 0.000 1.092 134 L CA 1.092 56.026 54.840 0.156 0.000 0.759 134 L CB -1.011 41.216 42.059 0.280 0.000 0.903 134 L HN 0.423 nan 8.230 nan 0.000 0.435 135 G N -0.033 108.846 108.800 0.131 0.000 2.422 135 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.218 135 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.218 135 G C 1.646 176.542 174.900 -0.007 0.000 1.146 135 G CA 0.420 45.562 45.100 0.071 0.000 0.769 135 G HN 0.309 nan 8.290 nan 0.000 0.547 136 K N -0.923 119.436 120.400 -0.070 0.000 2.362 136 K HA 0.129 4.448 4.320 -0.001 0.000 0.200 136 K C 0.470 177.053 176.600 -0.028 0.000 1.046 136 K CA -0.314 55.927 56.287 -0.077 0.000 0.952 136 K CB -0.011 32.415 32.500 -0.124 0.000 0.753 136 K HN 0.184 nan 8.250 nan 0.000 0.466 137 L N 0.424 121.643 121.223 -0.007 0.000 2.418 137 L HA 0.103 4.443 4.340 -0.001 0.000 0.265 137 L C 0.238 177.108 176.870 0.000 0.000 1.143 137 L CA 0.285 55.122 54.840 -0.005 0.000 0.809 137 L CB 1.421 43.475 42.059 -0.007 0.000 1.124 137 L HN -0.151 nan 8.230 nan 0.000 0.456 138 S N 3.110 118.807 115.700 -0.005 0.000 2.562 138 S HA 0.177 4.646 4.470 -0.001 0.000 0.281 138 S C -1.623 172.976 174.600 -0.002 0.000 1.333 138 S CA -0.906 57.294 58.200 -0.001 0.000 1.052 138 S CB 0.711 63.909 63.200 -0.003 0.000 0.884 138 S HN 0.525 nan 8.310 nan 0.000 0.506 139 P HA -0.150 nan 4.420 nan 0.000 0.216 139 P C 1.155 178.448 177.300 -0.011 0.000 1.150 139 P CA 1.014 64.118 63.100 0.006 0.000 0.843 139 P CB 0.009 31.721 31.700 0.021 0.000 0.787 140 E N -0.499 119.699 120.200 -0.004 0.000 2.502 140 E HA -0.089 4.260 4.350 -0.001 0.000 0.194 140 E C 1.009 177.599 176.600 -0.016 0.000 1.062 140 E CA 0.827 57.226 56.400 -0.002 0.000 0.867 140 E CB -0.394 29.311 29.700 0.008 0.000 0.888 140 E HN 0.218 nan 8.360 nan 0.000 0.510 141 K N 0.693 121.075 120.400 -0.031 0.000 2.360 141 K HA 0.227 4.546 4.320 -0.001 0.000 0.196 141 K C 1.884 178.434 176.600 -0.083 0.000 1.049 141 K CA -0.153 56.107 56.287 -0.045 0.000 1.049 141 K CB 0.495 32.976 32.500 -0.032 0.000 0.881 141 K HN 0.111 nan 8.250 nan 0.000 0.542 142 R N 0.842 121.277 120.500 -0.108 0.000 2.075 142 R HA -0.002 4.337 4.340 -0.001 0.000 0.232 142 R C 2.265 178.408 176.300 -0.261 0.000 1.126 142 R CA 1.294 57.292 56.100 -0.170 0.000 0.963 142 R CB -0.364 29.823 30.300 -0.187 0.000 0.858 142 R HN 0.068 nan 8.270 nan 0.000 0.435 143 A N 1.783 124.427 122.820 -0.293 0.000 1.902 143 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 143 A C 1.507 178.910 177.584 -0.301 0.000 1.181 143 A CA 1.818 53.607 52.037 -0.414 0.000 0.623 143 A CB -0.329 18.300 19.000 -0.617 0.000 0.818 143 A HN 0.151 nan 8.150 nan 0.000 0.443 144 D N -1.239 119.044 120.400 -0.195 0.000 2.224 144 D HA -0.072 4.567 4.640 -0.001 0.000 0.205 144 D C 1.779 177.997 176.300 -0.136 0.000 0.965 144 D CA 1.351 55.264 54.000 -0.144 0.000 0.852 144 D CB -0.283 40.468 40.800 -0.082 0.000 0.947 144 D HN 0.416 nan 8.370 nan 0.000 0.494 145 M N 0.494 120.012 119.600 -0.136 0.000 2.077 145 M HA -0.083 4.396 4.480 -0.001 0.000 0.261 145 M C 1.795 178.002 176.300 -0.156 0.000 1.070 145 M CA 1.081 56.307 55.300 -0.123 0.000 1.125 145 M CB -0.511 32.028 32.600 -0.102 0.000 1.339 145 M HN 0.037 nan 8.290 nan 0.000 0.409 146 L N -0.151 120.949 121.223 -0.206 0.000 2.127 146 L HA -0.160 4.179 4.340 -0.001 0.000 0.211 146 L C 2.003 178.757 176.870 -0.193 0.000 1.089 146 L CA 2.222 56.928 54.840 -0.223 0.000 0.757 146 L CB -1.352 40.504 42.059 -0.337 0.000 0.899 146 L HN 0.437 nan 8.230 nan 0.000 0.434 147 T N -0.470 113.962 114.554 -0.204 0.000 2.720 147 T HA -0.214 4.136 4.350 -0.001 0.000 0.268 147 T C 1.882 176.503 174.700 -0.131 0.000 1.037 147 T CA 1.909 63.898 62.100 -0.184 0.000 1.144 147 T CB -0.116 68.625 68.868 -0.211 0.000 0.864 147 T HN 0.394 nan 8.240 nan 0.000 0.444 148 K N 0.420 120.751 120.400 -0.116 0.000 2.031 148 K HA 0.129 4.448 4.320 -0.001 0.000 0.205 148 K C 2.237 178.786 176.600 -0.086 0.000 1.049 148 K CA 0.981 57.221 56.287 -0.079 0.000 0.939 148 K CB -0.217 32.242 32.500 -0.069 0.000 0.717 148 K HN 0.299 nan 8.250 nan 0.000 0.438 149 I N 1.476 121.966 120.570 -0.135 0.000 2.315 149 I HA -0.260 3.909 4.170 -0.001 0.000 0.248 149 I C 2.208 178.262 176.117 -0.104 0.000 1.117 149 I CA 0.887 62.073 61.300 -0.190 0.000 1.404 149 I CB -0.352 37.441 38.000 -0.346 0.000 1.071 149 I HN 0.206 nan 8.210 nan 0.000 0.419 150 N N 1.067 119.715 118.700 -0.086 0.000 2.061 150 N HA -0.177 4.562 4.740 -0.001 0.000 0.193 150 N C 1.787 177.286 175.510 -0.018 0.000 1.030 150 N CA 1.616 54.638 53.050 -0.047 0.000 0.856 150 N CB -0.249 38.193 38.487 -0.074 0.000 1.023 150 N HN 0.070 nan 8.380 nan 0.000 0.424 151 V N 0.704 120.603 119.914 -0.025 0.000 2.287 151 V HA -0.238 3.882 4.120 -0.001 0.000 0.248 151 V C 2.401 178.521 176.094 0.044 0.000 1.053 151 V CA 1.941 64.239 62.300 -0.003 0.000 1.027 151 V CB -1.248 30.576 31.823 0.001 0.000 0.646 151 V HN 0.520 nan 8.190 nan 0.000 0.447 152 A N -0.495 122.361 122.820 0.060 0.000 1.908 152 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 152 A C 2.194 179.926 177.584 0.246 0.000 1.181 152 A CA 1.855 53.974 52.037 0.137 0.000 0.627 152 A CB -0.425 18.618 19.000 0.071 0.000 0.818 152 A HN 0.562 nan 8.150 nan 0.000 0.445 153 E N -0.350 119.974 120.200 0.206 0.000 2.152 153 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 153 E C 2.142 178.828 176.600 0.144 0.000 0.983 153 E CA 0.923 57.467 56.400 0.240 0.000 0.818 153 E CB -0.272 29.545 29.700 0.195 0.000 0.758 153 E HN 0.624 nan 8.360 nan 0.000 0.467 154 Q N 0.314 120.156 119.800 0.070 0.000 2.172 154 Q HA -0.037 4.302 4.340 -0.001 0.000 0.200 154 Q C 2.447 178.464 176.000 0.028 0.000 0.964 154 Q CA 0.581 56.391 55.803 0.011 0.000 0.855 154 Q CB -0.391 28.334 28.738 -0.022 0.000 0.918 154 Q HN 0.167 nan 8.270 nan 0.000 0.444 155 V N 0.387 120.342 119.914 0.069 0.000 2.427 155 V HA -0.241 3.878 4.120 -0.001 0.000 0.248 155 V C 2.055 178.220 176.094 0.119 0.000 1.051 155 V CA 1.513 63.861 62.300 0.080 0.000 1.048 155 V CB -0.752 31.133 31.823 0.102 0.000 0.666 155 V HN 0.223 nan 8.190 nan 0.000 0.456 156 Y N 1.980 122.261 120.300 -0.031 0.000 2.181 156 Y HA -0.210 4.339 4.550 -0.001 0.000 0.288 156 Y C 2.483 178.328 175.900 -0.092 0.000 1.146 156 Y CA 1.700 59.703 58.100 -0.162 0.000 1.164 156 Y CB -0.410 37.741 38.460 -0.515 0.000 0.982 156 Y HN 0.318 nan 8.280 nan 0.000 0.515 157 N N 0.011 118.695 118.700 -0.028 0.000 2.106 157 N HA -0.166 4.574 4.740 -0.001 0.000 0.188 157 N C 1.898 177.367 175.510 -0.068 0.000 1.029 157 N CA 1.316 54.347 53.050 -0.033 0.000 0.848 157 N CB -0.895 37.566 38.487 -0.043 0.000 1.007 157 N HN 0.369 nan 8.380 nan 0.000 0.423 158 L N 1.013 122.200 121.223 -0.060 0.000 2.012 158 L HA -0.020 4.320 4.340 -0.001 0.000 0.210 158 L C 1.961 178.754 176.870 -0.127 0.000 1.073 158 L CA 1.883 56.674 54.840 -0.082 0.000 0.748 158 L CB -1.191 40.836 42.059 -0.054 0.000 0.891 158 L HN 0.201 nan 8.230 nan 0.000 0.431 159 G N -1.385 107.367 108.800 -0.080 0.000 2.559 159 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.216 159 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.216 159 G C 1.585 176.422 174.900 -0.105 0.000 1.126 159 G CA 0.444 45.519 45.100 -0.042 0.000 0.778 159 G HN 0.429 nan 8.290 nan 0.000 0.543 160 R N 0.309 120.687 120.500 -0.204 0.000 2.334 160 R HA 0.128 4.468 4.340 -0.001 0.000 0.216 160 R C 1.009 177.190 176.300 -0.198 0.000 0.905 160 R CA 0.351 56.310 56.100 -0.234 0.000 1.064 160 R CB 0.169 30.245 30.300 -0.372 0.000 1.046 160 R HN 0.344 nan 8.270 nan 0.000 0.508 161 T N -1.327 113.115 114.554 -0.187 0.000 2.900 161 T HA -0.016 4.333 4.350 -0.001 0.000 0.307 161 T C 1.560 176.153 174.700 -0.180 0.000 1.065 161 T CA -0.061 61.936 62.100 -0.173 0.000 1.105 161 T CB 1.597 70.365 68.868 -0.166 0.000 0.979 161 T HN 0.155 nan 8.240 nan 0.000 0.544 162 S N 2.300 117.908 115.700 -0.154 0.000 2.400 162 S HA -0.144 4.325 4.470 -0.001 0.000 0.232 162 S C 1.910 176.416 174.600 -0.157 0.000 1.025 162 S CA 1.027 59.145 58.200 -0.136 0.000 0.993 162 S CB -0.931 62.201 63.200 -0.114 0.000 0.808 162 S HN 0.723 nan 8.310 nan 0.000 0.478 163 I N 1.265 121.730 120.570 -0.176 0.000 2.179 163 I HA -0.129 4.040 4.170 -0.001 0.000 0.242 163 I C 2.515 178.473 176.117 -0.265 0.000 1.088 163 I CA 1.124 62.312 61.300 -0.186 0.000 1.357 163 I CB -0.486 37.412 38.000 -0.170 0.000 1.051 163 I HN 0.204 nan 8.210 nan 0.000 0.409 164 V N 0.688 120.385 119.914 -0.361 0.000 2.323 164 V HA -0.228 3.892 4.120 -0.001 0.000 0.244 164 V C 2.427 178.075 176.094 -0.744 0.000 1.041 164 V CA 1.672 63.581 62.300 -0.652 0.000 1.025 164 V CB -0.681 30.694 31.823 -0.746 0.000 0.656 164 V HN 0.344 nan 8.190 nan 0.000 0.451 165 K N 0.172 120.319 120.400 -0.423 0.000 2.063 165 K HA -0.172 4.147 4.320 -0.001 0.000 0.208 165 K C 2.445 179.011 176.600 -0.056 0.000 1.048 165 K CA 1.836 58.049 56.287 -0.123 0.000 0.928 165 K CB -0.392 32.089 32.500 -0.031 0.000 0.713 165 K HN 0.371 nan 8.250 nan 0.000 0.442 166 S N 0.918 116.554 115.700 -0.108 0.000 2.359 166 S HA -0.182 4.287 4.470 -0.001 0.000 0.224 166 S C 2.144 176.711 174.600 -0.054 0.000 1.035 166 S CA 1.309 59.470 58.200 -0.064 0.000 1.018 166 S CB -0.294 62.858 63.200 -0.080 0.000 0.876 166 S HN 0.459 nan 8.310 nan 0.000 0.448 167 A N 1.557 124.298 122.820 -0.131 0.000 1.873 167 A HA -0.166 4.153 4.320 -0.001 0.000 0.218 167 A C 1.921 179.514 177.584 0.016 0.000 1.193 167 A CA 1.613 53.581 52.037 -0.115 0.000 0.629 167 A CB -1.041 17.819 19.000 -0.232 0.000 0.826 167 A HN 0.630 nan 8.150 nan 0.000 0.447 168 W N -0.252 121.027 121.300 -0.035 0.000 2.333 168 W HA -0.131 4.528 4.660 -0.001 0.000 0.316 168 W C 2.272 178.776 176.519 -0.025 0.000 1.215 168 W CA 1.560 58.888 57.345 -0.028 0.000 1.278 168 W CB -1.238 28.206 29.460 -0.027 0.000 1.154 168 W HN 0.564 nan 8.180 nan 0.000 0.486 169 E N 1.047 121.376 120.200 0.215 0.000 2.160 169 E HA -0.228 4.122 4.350 -0.001 0.000 0.195 169 E C 2.114 178.755 176.600 0.069 0.000 0.991 169 E CA 1.882 58.350 56.400 0.114 0.000 0.810 169 E CB -0.344 29.401 29.700 0.075 0.000 0.742 169 E HN 0.381 nan 8.360 nan 0.000 0.466 170 R N -1.213 119.320 120.500 0.055 0.000 2.310 170 R HA 0.191 4.530 4.340 -0.001 0.000 0.202 170 R C 0.864 177.185 176.300 0.035 0.000 0.933 170 R CA 0.751 56.870 56.100 0.030 0.000 1.054 170 R CB 0.020 30.325 30.300 0.008 0.000 0.985 170 R HN 0.138 nan 8.270 nan 0.000 0.489 171 G N 1.171 110.008 108.800 0.062 0.000 2.140 171 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.211 171 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.211 171 G C -0.450 174.483 174.900 0.056 0.000 1.013 171 G CA 0.055 45.190 45.100 0.058 0.000 0.705 171 G HN 0.505 nan 8.290 nan 0.000 0.508 172 Q N 0.171 120.012 119.800 0.069 0.000 2.267 172 Q HA 0.476 4.815 4.340 -0.001 0.000 0.255 172 Q C 0.564 176.628 176.000 0.107 0.000 0.923 172 Q CA -0.584 55.248 55.803 0.049 0.000 0.925 172 Q CB 0.534 29.275 28.738 0.005 0.000 1.195 172 Q HN 0.350 nan 8.270 nan 0.000 0.417 173 K N 3.910 124.350 120.400 0.066 0.000 2.379 173 K HA 0.289 4.608 4.320 -0.001 0.000 0.284 173 K C -1.501 175.147 176.600 0.081 0.000 1.044 173 K CA -0.270 56.067 56.287 0.084 0.000 0.974 173 K CB 0.359 32.875 32.500 0.027 0.000 0.962 173 K HN 0.470 nan 8.250 nan 0.000 0.474 174 L N 3.330 124.676 121.223 0.205 0.000 2.588 174 L HA 0.323 4.663 4.340 -0.001 0.000 0.263 174 L C -1.588 175.512 176.870 0.384 0.000 0.935 174 L CA -0.010 54.950 54.840 0.201 0.000 0.891 174 L CB 2.002 44.115 42.059 0.090 0.000 1.318 174 L HN 0.728 nan 8.230 nan 0.000 0.409 175 S N 4.860 120.727 115.700 0.279 0.000 2.513 175 S HA 0.904 5.373 4.470 -0.001 0.000 0.299 175 S C -0.850 173.858 174.600 0.180 0.000 1.087 175 S CA -0.838 57.523 58.200 0.268 0.000 1.012 175 S CB 1.557 64.973 63.200 0.361 0.000 1.044 175 S HN 0.639 nan 8.310 nan 0.000 0.485 176 L N 3.354 124.584 121.223 0.012 0.000 2.334 176 L HA 0.659 4.999 4.340 -0.001 0.000 0.276 176 L C -0.187 176.495 176.870 -0.314 0.000 1.014 176 L CA -0.818 54.005 54.840 -0.028 0.000 0.815 176 L CB 1.362 43.469 42.059 0.080 0.000 1.268 176 L HN 0.712 nan 8.230 nan 0.000 0.428 177 H N 1.054 120.095 119.070 -0.049 0.000 2.851 177 H HA 0.545 5.100 4.556 -0.001 0.000 0.372 177 H C -0.662 174.460 175.328 -0.343 0.000 1.158 177 H CA -0.783 55.169 56.048 -0.160 0.000 1.159 177 H CB 2.722 32.254 29.762 -0.383 0.000 1.757 177 H HN 0.770 nan 8.280 nan 0.000 0.546 178 G N 1.854 110.603 108.800 -0.085 0.000 2.760 178 G HA2 0.396 4.355 3.960 -0.001 0.000 0.285 178 G HA3 0.396 4.355 3.960 -0.001 0.000 0.285 178 G C -1.598 173.425 174.900 0.204 0.000 1.496 178 G CA -0.430 44.632 45.100 -0.063 0.000 1.026 178 G HN 0.274 nan 8.290 nan 0.000 0.536 179 W N 1.347 122.648 121.300 0.002 0.000 2.902 179 W HA 0.763 5.423 4.660 -0.001 0.000 0.346 179 W C -0.700 175.835 176.519 0.025 0.000 1.139 179 W CA -1.381 55.984 57.345 0.033 0.000 1.139 179 W CB 2.044 31.537 29.460 0.055 0.000 1.439 179 W HN 0.327 nan 8.180 nan 0.000 0.558 180 V N 1.990 122.084 119.914 0.301 0.000 2.808 180 V HA 0.387 4.506 4.120 -0.001 0.000 0.308 180 V C -1.098 175.132 176.094 0.226 0.000 1.099 180 V CA -1.105 61.293 62.300 0.164 0.000 0.920 180 V CB 1.763 33.616 31.823 0.050 0.000 1.014 180 V HN 0.385 nan 8.190 nan 0.000 0.425 181 Y N 0.465 120.884 120.300 0.199 0.000 2.509 181 Y HA 0.784 5.333 4.550 -0.001 0.000 0.341 181 Y C -0.353 175.643 175.900 0.160 0.000 1.038 181 Y CA -1.383 56.824 58.100 0.179 0.000 1.089 181 Y CB 1.149 39.718 38.460 0.181 0.000 1.241 181 Y HN 0.584 nan 8.280 nan 0.000 0.468 182 D N 1.952 122.531 120.400 0.298 0.000 2.312 182 D HA 0.084 4.723 4.640 -0.001 0.000 0.252 182 D C 1.198 177.707 176.300 0.348 0.000 1.150 182 D CA -0.117 54.008 54.000 0.209 0.000 0.870 182 D CB 2.063 42.969 40.800 0.177 0.000 1.153 182 D HN 0.702 nan 8.370 nan 0.000 0.457 183 V N 2.374 122.444 119.914 0.259 0.000 2.720 183 V HA -0.147 3.973 4.120 -0.001 0.000 0.256 183 V C 1.429 177.636 176.094 0.189 0.000 1.082 183 V CA 1.065 63.547 62.300 0.304 0.000 1.101 183 V CB -0.473 31.482 31.823 0.221 0.000 0.693 183 V HN 0.415 nan 8.190 nan 0.000 0.479 184 N N 1.842 120.632 118.700 0.151 0.000 2.409 184 N HA -0.056 4.684 4.740 -0.001 0.000 0.179 184 N C 1.164 176.738 175.510 0.107 0.000 1.032 184 N CA 1.704 54.819 53.050 0.107 0.000 0.898 184 N CB 0.045 38.586 38.487 0.090 0.000 0.971 184 N HN 0.984 nan 8.380 nan 0.000 0.441 185 D N -3.283 117.204 120.400 0.146 0.000 2.453 185 D HA 0.159 4.798 4.640 -0.001 0.000 0.256 185 D C 1.070 177.368 176.300 -0.003 0.000 1.152 185 D CA 0.531 54.609 54.000 0.129 0.000 0.818 185 D CB -0.228 40.747 40.800 0.291 0.000 1.259 185 D HN 0.006 nan 8.370 nan 0.000 0.531 186 G N -0.035 108.802 108.800 0.061 0.000 2.155 186 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.257 186 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.257 186 G C -0.174 174.636 174.900 -0.150 0.000 0.983 186 G CA 0.150 45.179 45.100 -0.118 0.000 0.676 186 G HN 0.335 nan 8.290 nan 0.000 0.528 187 F N 0.558 120.552 119.950 0.073 0.000 2.472 187 F HA 0.499 5.026 4.527 -0.001 0.000 0.364 187 F C 1.313 177.175 175.800 0.102 0.000 1.090 187 F CA -0.596 57.432 58.000 0.046 0.000 1.188 187 F CB 0.733 39.749 39.000 0.026 0.000 1.105 187 F HN -0.045 nan 8.300 nan 0.000 0.536 188 L N 4.939 126.292 121.223 0.216 0.000 2.360 188 L HA 0.290 4.629 4.340 -0.001 0.000 0.276 188 L C -0.447 176.458 176.870 0.059 0.000 1.121 188 L CA -0.429 54.517 54.840 0.176 0.000 0.845 188 L CB 0.478 42.570 42.059 0.054 0.000 1.143 188 L HN 0.284 nan 8.230 nan 0.000 0.452 189 V N 2.288 122.259 119.914 0.095 0.000 2.448 189 V HA 0.184 4.303 4.120 -0.001 0.000 0.295 189 V C -0.121 175.991 176.094 0.030 0.000 1.025 189 V CA -0.799 61.517 62.300 0.026 0.000 0.859 189 V CB 1.800 33.661 31.823 0.064 0.000 0.988 189 V HN 0.613 nan 8.190 nan 0.000 0.431 190 D N 3.625 123.991 120.400 -0.057 0.000 2.425 190 D HA 0.083 4.722 4.640 -0.001 0.000 0.247 190 D C 0.861 177.250 176.300 0.148 0.000 1.147 190 D CA 0.106 54.160 54.000 0.092 0.000 0.879 190 D CB 1.455 42.279 40.800 0.040 0.000 1.179 190 D HN 0.431 nan 8.370 nan 0.000 0.456 191 Q N 2.505 122.437 119.800 0.220 0.000 2.425 191 Q HA 0.150 4.490 4.340 -0.001 0.000 0.204 191 Q C 1.370 177.430 176.000 0.101 0.000 0.933 191 Q CA 0.800 56.679 55.803 0.127 0.000 0.939 191 Q CB 0.728 29.532 28.738 0.111 0.000 1.044 191 Q HN 0.842 nan 8.270 nan 0.000 0.513 192 G N -0.354 108.529 108.800 0.138 0.000 2.238 192 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.217 192 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.217 192 G C 0.087 175.054 174.900 0.111 0.000 0.996 192 G CA 0.063 45.224 45.100 0.101 0.000 0.632 192 G HN 0.179 nan 8.290 nan 0.000 0.503 193 V N 2.760 122.757 119.914 0.138 0.000 2.368 193 V HA 0.733 4.853 4.120 -0.001 0.000 0.266 193 V C 0.357 176.533 176.094 0.137 0.000 1.045 193 V CA 0.083 62.475 62.300 0.153 0.000 0.899 193 V CB 1.384 33.329 31.823 0.203 0.000 1.006 193 V HN 0.403 nan 8.190 nan 0.000 0.470 194 M N 5.030 124.691 119.600 0.103 0.000 2.213 194 M HA 0.710 5.189 4.480 -0.001 0.000 0.286 194 M C -0.906 175.402 176.300 0.014 0.000 1.008 194 M CA -0.388 54.932 55.300 0.033 0.000 0.937 194 M CB 1.833 34.480 32.600 0.078 0.000 1.600 194 M HN 0.671 nan 8.290 nan 0.000 0.450 195 A N 2.997 125.816 122.820 -0.001 0.000 2.343 195 A HA 0.753 5.072 4.320 -0.001 0.000 0.316 195 A C 0.388 177.966 177.584 -0.009 0.000 1.104 195 A CA -0.316 51.727 52.037 0.010 0.000 0.768 195 A CB 0.754 19.852 19.000 0.163 0.000 1.213 195 A HN 0.860 nan 8.150 nan 0.000 0.456 196 T N -1.894 112.528 114.554 -0.220 0.000 3.091 196 T HA 0.501 4.850 4.350 -0.001 0.000 0.277 196 T C 0.238 174.362 174.700 -0.960 0.000 0.996 196 T CA 0.502 62.438 62.100 -0.272 0.000 0.897 196 T CB -0.815 67.979 68.868 -0.122 0.000 1.109 196 T HN 1.914 nan 8.240 nan 0.000 0.534 197 S N -0.465 114.329 115.700 -1.509 0.000 2.633 197 S HA 0.528 4.997 4.470 -0.001 0.000 0.271 197 S C 0.136 173.986 174.600 -1.250 0.000 1.112 197 S CA -0.889 56.332 58.200 -1.632 0.000 0.828 197 S CB 1.714 64.503 63.200 -0.685 0.000 1.086 197 S HN 0.027 nan 8.310 nan 0.000 0.461 198 R N 0.774 120.887 120.500 -0.645 0.000 2.115 198 R HA 0.096 4.436 4.340 -0.001 0.000 0.230 198 R C 1.516 177.758 176.300 -0.096 0.000 1.111 198 R CA 2.192 58.215 56.100 -0.127 0.000 0.976 198 R CB -0.785 29.563 30.300 0.080 0.000 0.870 198 R HN 0.776 nan 8.270 nan 0.000 0.445 199 E N -1.092 119.021 120.200 -0.144 0.000 2.072 199 E HA -0.092 4.258 4.350 -0.001 0.000 0.190 199 E C 1.874 178.437 176.600 -0.063 0.000 0.982 199 E CA 1.961 58.317 56.400 -0.073 0.000 0.803 199 E CB -0.433 29.221 29.700 -0.077 0.000 0.755 199 E HN 0.563 nan 8.360 nan 0.000 0.453 200 T N -0.368 114.108 114.554 -0.130 0.000 2.867 200 T HA -0.102 4.247 4.350 -0.001 0.000 0.268 200 T C 1.892 176.585 174.700 -0.012 0.000 1.057 200 T CA 0.787 62.838 62.100 -0.082 0.000 1.136 200 T CB -0.357 68.435 68.868 -0.127 0.000 0.874 200 T HN 0.062 nan 8.240 nan 0.000 0.466 201 L N 1.309 122.525 121.223 -0.013 0.000 1.989 201 L HA -0.076 4.263 4.340 -0.001 0.000 0.211 201 L C 2.660 179.664 176.870 0.223 0.000 1.071 201 L CA 1.963 56.889 54.840 0.144 0.000 0.749 201 L CB -0.763 41.418 42.059 0.204 0.000 0.890 201 L HN 0.059 nan 8.230 nan 0.000 0.431 202 E N 0.032 120.346 120.200 0.189 0.000 2.038 202 E HA -0.225 4.124 4.350 -0.001 0.000 0.195 202 E C 2.256 178.953 176.600 0.161 0.000 1.000 202 E CA 2.103 58.634 56.400 0.218 0.000 0.803 202 E CB -0.453 29.334 29.700 0.146 0.000 0.750 202 E HN 0.622 nan 8.360 nan 0.000 0.448 203 I N 0.756 121.381 120.570 0.093 0.000 2.179 203 I HA -0.290 3.879 4.170 -0.001 0.000 0.242 203 I C 2.510 178.660 176.117 0.056 0.000 1.088 203 I CA 1.576 62.910 61.300 0.055 0.000 1.357 203 I CB -0.443 37.572 38.000 0.026 0.000 1.051 203 I HN 0.096 nan 8.210 nan 0.000 0.409 204 S N 0.112 115.858 115.700 0.077 0.000 2.406 204 S HA -0.233 4.237 4.470 -0.001 0.000 0.228 204 S C 2.143 176.795 174.600 0.087 0.000 1.020 204 S CA 0.663 58.906 58.200 0.072 0.000 0.965 204 S CB -0.768 62.480 63.200 0.080 0.000 0.798 204 S HN 0.545 nan 8.310 nan 0.000 0.488 205 Y N 2.510 122.807 120.300 -0.005 0.000 2.200 205 Y HA 0.091 4.641 4.550 -0.001 0.000 0.290 205 Y C 2.467 178.304 175.900 -0.104 0.000 1.137 205 Y CA 1.413 59.469 58.100 -0.074 0.000 1.163 205 Y CB -0.367 37.974 38.460 -0.197 0.000 0.988 205 Y HN 0.128 nan 8.280 nan 0.000 0.518 206 R N 0.147 120.552 120.500 -0.157 0.000 2.083 206 R HA -0.191 4.148 4.340 -0.001 0.000 0.237 206 R C 1.932 178.119 176.300 -0.188 0.000 1.137 206 R CA 1.637 57.609 56.100 -0.214 0.000 0.951 206 R CB -0.453 29.817 30.300 -0.050 0.000 0.851 206 R HN 0.391 nan 8.270 nan 0.000 0.434 207 N N 0.542 119.182 118.700 -0.100 0.000 2.166 207 N HA -0.119 4.620 4.740 -0.001 0.000 0.186 207 N C 1.623 177.079 175.510 -0.091 0.000 1.019 207 N CA 1.429 54.436 53.050 -0.071 0.000 0.856 207 N CB -0.311 38.159 38.487 -0.028 0.000 0.993 207 N HN 0.235 nan 8.380 nan 0.000 0.426 208 A N 1.367 124.118 122.820 -0.114 0.000 1.898 208 A HA -0.066 4.253 4.320 -0.001 0.000 0.216 208 A C 2.098 179.586 177.584 -0.159 0.000 1.181 208 A CA 0.882 52.856 52.037 -0.105 0.000 0.620 208 A CB -0.380 18.580 19.000 -0.066 0.000 0.819 208 A HN 0.102 nan 8.150 nan 0.000 0.442 209 I N -0.008 120.391 120.570 -0.285 0.000 2.315 209 I HA -0.196 3.974 4.170 -0.001 0.000 0.248 209 I C 2.911 178.954 176.117 -0.124 0.000 1.117 209 I CA 1.303 62.459 61.300 -0.241 0.000 1.404 209 I CB -1.616 36.181 38.000 -0.339 0.000 1.071 209 I HN 0.363 nan 8.210 nan 0.000 0.419 210 A N 0.959 123.707 122.820 -0.121 0.000 1.877 210 A HA -0.224 4.095 4.320 -0.001 0.000 0.216 210 A C 2.511 180.067 177.584 -0.046 0.000 1.186 210 A CA 1.596 53.594 52.037 -0.066 0.000 0.620 210 A CB -0.595 18.368 19.000 -0.062 0.000 0.822 210 A HN 0.287 nan 8.150 nan 0.000 0.443 211 R N -0.720 119.749 120.500 -0.052 0.000 2.073 211 R HA -0.020 4.319 4.340 -0.001 0.000 0.234 211 R C 1.956 178.235 176.300 -0.034 0.000 1.134 211 R CA 1.308 57.386 56.100 -0.036 0.000 0.952 211 R CB -0.348 29.933 30.300 -0.032 0.000 0.850 211 R HN 0.387 nan 8.270 nan 0.000 0.433 212 L N 0.388 121.581 121.223 -0.050 0.000 2.275 212 L HA -0.083 4.256 4.340 -0.001 0.000 0.215 212 L C 1.700 178.553 176.870 -0.029 0.000 1.119 212 L CA 1.523 56.333 54.840 -0.050 0.000 0.790 212 L CB -0.695 41.313 42.059 -0.085 0.000 0.919 212 L HN 0.170 nan 8.230 nan 0.000 0.443 213 S N -0.590 115.102 115.700 -0.013 0.000 2.562 213 S HA 0.163 4.632 4.470 -0.001 0.000 0.221 213 S C 0.987 175.600 174.600 0.023 0.000 0.975 213 S CA -0.023 58.190 58.200 0.022 0.000 0.918 213 S CB -0.009 63.215 63.200 0.041 0.000 0.772 213 S HN 0.221 nan 8.310 nan 0.000 0.531 214 I N 2.903 123.477 120.570 0.006 0.000 2.322 214 I HA 0.207 4.376 4.170 -0.001 0.000 0.292 214 I C -0.643 175.476 176.117 0.003 0.000 1.060 214 I CA -0.057 61.247 61.300 0.006 0.000 1.309 214 I CB 0.558 38.557 38.000 -0.001 0.000 1.415 214 I HN -0.016 nan 8.210 nan 0.000 0.492 215 L N 6.276 127.504 121.223 0.007 0.000 2.287 215 L HA 0.430 4.770 4.340 -0.001 0.000 0.287 215 L C -0.019 176.850 176.870 -0.001 0.000 1.022 215 L CA -0.721 54.119 54.840 0.001 0.000 0.814 215 L CB 1.144 43.204 42.059 0.002 0.000 1.217 215 L HN 0.514 nan 8.230 nan 0.000 0.420 216 D N 1.774 122.171 120.400 -0.005 0.000 2.358 216 D HA -0.021 4.618 4.640 -0.001 0.000 0.244 216 D C 0.748 177.045 176.300 -0.005 0.000 1.163 216 D CA -0.112 53.885 54.000 -0.005 0.000 0.945 216 D CB 1.851 42.647 40.800 -0.007 0.000 1.152 216 D HN 0.616 nan 8.370 nan 0.000 0.451 217 E N 0.537 120.735 120.200 -0.004 0.000 2.347 217 E HA -0.154 4.195 4.350 -0.001 0.000 0.196 217 E C 1.119 177.716 176.600 -0.004 0.000 1.008 217 E CA 0.919 57.317 56.400 -0.003 0.000 0.852 217 E CB 0.200 29.898 29.700 -0.002 0.000 0.783 217 E HN 0.389 nan 8.360 nan 0.000 0.505 218 E N -0.089 120.108 120.200 -0.005 0.000 2.097 218 E HA -0.247 4.102 4.350 -0.001 0.000 0.196 218 E C 1.805 178.402 176.600 -0.006 0.000 1.000 218 E CA 1.643 58.040 56.400 -0.005 0.000 0.804 218 E CB -0.140 29.555 29.700 -0.007 0.000 0.740 218 E HN 0.184 nan 8.360 nan 0.000 0.454 219 N N -0.924 117.772 118.700 -0.008 0.000 2.191 219 N HA 0.288 5.027 4.740 -0.001 0.000 0.193 219 N C 0.687 176.193 175.510 -0.007 0.000 1.053 219 N CA 1.413 54.458 53.050 -0.009 0.000 0.943 219 N CB -0.407 38.072 38.487 -0.012 0.000 1.119 219 N HN 0.269 nan 8.380 nan 0.000 0.487 220 I N 0.000 120.566 120.570 -0.007 0.000 2.984 220 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 220 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 220 I CB 0.000 37.997 38.000 -0.006 0.000 1.214 220 I HN 0.000 nan 8.210 nan 0.000 0.494