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 3cq9_1_C DATA FIRST_RESID 2 DATA SEQUENCE ATIVNLLVGG PTANYPADLT TIPGPWVGAD RGALRLVKRG IQPVXVVGDF DATA SEQUENCE DSIDAAELQT VKDALVGAIV VKPDQDHTDT QLAIKSIFEQ LQPDEVHLYG DATA SEQUENCE ATGGRLDHLL ANXWLVLDPV FRQWAPQIKL IDKQNSVRFF LPGDYQITKE DATA SEQUENCE ADKRYLAFVP LXPXHLTLPD EKYQLDAAYN AYPISWASNE FSGNTGHFSF DATA SEQUENCE DAGVLAVIQS RDD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.571 177.584 -0.022 0.000 1.274 2 A CA 0.000 52.042 52.037 0.009 0.000 0.836 2 A CB 0.000 19.017 19.000 0.029 0.000 0.831 3 T N 0.656 115.190 114.554 -0.033 0.000 2.845 3 T HA 0.667 5.017 4.350 0.000 0.000 0.288 3 T C -0.212 174.413 174.700 -0.125 0.000 0.980 3 T CA 0.341 62.399 62.100 -0.069 0.000 1.071 3 T CB -0.233 68.603 68.868 -0.052 0.000 0.941 3 T HN 1.797 nan 8.240 nan 0.000 0.487 4 I N 2.237 122.688 120.570 -0.197 0.000 2.994 4 I HA 0.848 5.018 4.170 0.000 0.000 0.306 4 I C -1.733 174.179 176.117 -0.342 0.000 1.195 4 I CA -0.986 60.117 61.300 -0.328 0.000 1.001 4 I CB 2.334 39.999 38.000 -0.559 0.000 1.244 4 I HN 0.380 nan 8.210 nan 0.000 0.437 5 V N 4.002 123.680 119.914 -0.393 0.000 2.531 5 V HA 0.502 4.622 4.120 0.000 0.000 0.301 5 V C -0.745 175.107 176.094 -0.404 0.000 1.034 5 V CA -0.616 61.462 62.300 -0.371 0.000 0.865 5 V CB 1.754 33.373 31.823 -0.340 0.000 0.995 5 V HN 0.774 nan 8.190 nan 0.000 0.424 6 N N 4.012 122.394 118.700 -0.529 0.000 2.434 6 N HA 0.459 5.199 4.740 0.000 0.000 0.272 6 N C -0.905 174.417 175.510 -0.312 0.000 1.040 6 N CA -0.412 52.266 53.050 -0.620 0.000 0.956 6 N CB 2.281 39.723 38.487 -1.742 0.000 1.108 6 N HN 0.492 nan 8.380 nan 0.000 0.481 7 L N 3.173 124.377 121.223 -0.031 0.000 2.305 7 L HA 0.501 4.841 4.340 0.000 0.000 0.284 7 L C -1.268 175.774 176.870 0.286 0.000 1.013 7 L CA -0.788 54.116 54.840 0.106 0.000 0.819 7 L CB 1.162 43.238 42.059 0.028 0.000 1.227 7 L HN 0.365 nan 8.230 nan 0.000 0.417 8 L N 7.034 128.459 121.223 0.337 0.000 2.305 8 L HA 0.701 5.041 4.340 0.000 0.000 0.284 8 L C -0.250 176.726 176.870 0.177 0.000 1.013 8 L CA -0.304 54.718 54.840 0.303 0.000 0.819 8 L CB 1.471 43.662 42.059 0.221 0.000 1.227 8 L HN 0.588 nan 8.230 nan 0.000 0.417 9 V N 1.907 121.916 119.914 0.158 0.000 3.488 9 V HA 0.728 4.848 4.120 0.000 0.000 0.291 9 V C 1.010 177.176 176.094 0.121 0.000 1.163 9 V CA -0.004 62.357 62.300 0.103 0.000 0.971 9 V CB 0.611 32.462 31.823 0.046 0.000 1.245 9 V HN 0.715 nan 8.190 nan 0.000 0.456 10 G N -0.471 108.377 108.800 0.079 0.000 3.210 10 G HA2 0.414 4.374 3.960 0.000 0.000 0.220 10 G HA3 0.414 4.374 3.960 0.000 0.000 0.220 10 G C 0.576 175.549 174.900 0.122 0.000 1.200 10 G CA 0.290 45.453 45.100 0.104 0.000 0.834 10 G HN 1.196 nan 8.290 nan 0.000 0.524 11 G N 0.355 109.240 108.800 0.143 0.000 2.667 11 G HA2 0.421 4.381 3.960 0.000 0.000 0.250 11 G HA3 0.421 4.381 3.960 0.000 0.000 0.250 11 G C -2.439 172.504 174.900 0.072 0.000 1.212 11 G CA -0.848 44.325 45.100 0.122 0.000 0.874 11 G HN 0.087 nan 8.290 nan 0.000 0.561 12 P HA 0.113 nan 4.420 nan 0.000 0.268 12 P C 1.248 178.354 177.300 -0.324 0.000 1.204 12 P CA 0.092 63.126 63.100 -0.109 0.000 0.768 12 P CB 0.824 32.479 31.700 -0.075 0.000 0.842 13 T N 0.027 114.260 114.554 -0.535 0.000 2.929 13 T HA -0.196 4.154 4.350 0.000 0.000 0.271 13 T C 1.705 175.974 174.700 -0.718 0.000 1.085 13 T CA 1.106 62.502 62.100 -1.173 0.000 1.125 13 T CB -0.876 67.574 68.868 -0.698 0.000 0.874 13 T HN 0.327 nan 8.240 nan 0.000 0.494 14 A N 2.335 124.957 122.820 -0.331 0.000 2.076 14 A HA -0.098 4.222 4.320 0.000 0.000 0.220 14 A C 2.120 179.650 177.584 -0.089 0.000 1.160 14 A CA 1.616 53.556 52.037 -0.161 0.000 0.653 14 A CB -0.740 18.202 19.000 -0.097 0.000 0.801 14 A HN 0.553 nan 8.150 nan 0.000 0.455 15 N N -1.262 117.387 118.700 -0.084 0.000 2.336 15 N HA 0.098 4.838 4.740 0.000 0.000 0.189 15 N C -0.508 175.133 175.510 0.217 0.000 1.113 15 N CA -0.011 53.072 53.050 0.056 0.000 0.858 15 N CB -0.099 38.428 38.487 0.068 0.000 0.970 15 N HN 0.414 nan 8.380 nan 0.000 0.471 16 Y N 0.736 121.084 120.300 0.080 0.000 2.597 16 Y HA 0.089 4.640 4.550 0.000 0.000 0.336 16 Y C -1.111 174.854 175.900 0.108 0.000 1.216 16 Y CA -2.228 55.944 58.100 0.120 0.000 1.463 16 Y CB -0.143 38.359 38.460 0.071 0.000 1.303 16 Y HN 0.054 nan 8.280 nan 0.000 0.576 17 P HA 0.154 nan 4.420 nan 0.000 0.231 17 P C -0.363 177.031 177.300 0.157 0.000 1.168 17 P CA 1.173 64.393 63.100 0.200 0.000 0.779 17 P CB 0.650 32.477 31.700 0.210 0.000 0.844 18 A N -1.395 121.524 122.820 0.165 0.000 2.483 18 A HA 0.358 4.678 4.320 0.000 0.000 0.294 18 A C -1.565 176.073 177.584 0.089 0.000 1.077 18 A CA -0.599 51.502 52.037 0.108 0.000 0.633 18 A CB -0.132 18.919 19.000 0.084 0.000 1.318 18 A HN -0.121 nan 8.150 nan 0.000 0.455 19 D N 0.800 121.230 120.400 0.050 0.000 2.412 19 D HA 0.149 4.789 4.640 0.000 0.000 0.257 19 D C 1.250 177.524 176.300 -0.043 0.000 1.217 19 D CA 0.114 54.123 54.000 0.015 0.000 0.897 19 D CB 0.459 41.260 40.800 0.003 0.000 1.132 19 D HN 0.434 nan 8.370 nan 0.000 0.493 20 L N 3.084 124.224 121.223 -0.138 0.000 2.129 20 L HA -0.228 4.112 4.340 0.000 0.000 0.212 20 L C 2.422 179.162 176.870 -0.216 0.000 1.087 20 L CA 1.640 56.297 54.840 -0.305 0.000 0.757 20 L CB -0.868 40.777 42.059 -0.690 0.000 0.896 20 L HN 0.541 nan 8.230 nan 0.000 0.434 21 T N -5.642 108.808 114.554 -0.173 0.000 3.155 21 T HA -0.110 4.240 4.350 0.000 0.000 0.264 21 T C 1.521 176.208 174.700 -0.021 0.000 1.160 21 T CA 1.234 63.270 62.100 -0.107 0.000 1.075 21 T CB -0.260 68.551 68.868 -0.095 0.000 0.921 21 T HN 0.143 nan 8.240 nan 0.000 0.533 22 T N 1.219 115.771 114.554 -0.004 0.000 3.065 22 T HA 0.392 4.742 4.350 0.000 0.000 0.252 22 T C 0.510 175.246 174.700 0.059 0.000 1.099 22 T CA -0.135 61.980 62.100 0.025 0.000 1.063 22 T CB -0.192 68.689 68.868 0.022 0.000 0.948 22 T HN 0.467 nan 8.240 nan 0.000 0.506 23 I N 4.369 125.000 120.570 0.103 0.000 2.312 23 I HA 0.271 4.441 4.170 0.000 0.000 0.291 23 I C -2.048 174.162 176.117 0.155 0.000 1.031 23 I CA -2.384 58.998 61.300 0.137 0.000 1.293 23 I CB 1.232 39.330 38.000 0.162 0.000 1.403 23 I HN -0.034 nan 8.210 nan 0.000 0.484 24 P HA 0.365 nan 4.420 nan 0.000 0.274 24 P C -0.088 177.164 177.300 -0.081 0.000 1.231 24 P CA 0.197 63.308 63.100 0.018 0.000 0.790 24 P CB 1.363 33.068 31.700 0.009 0.000 0.951 25 G N 1.976 110.719 108.800 -0.095 0.000 2.640 25 G HA2 -0.004 3.956 3.960 0.000 0.000 0.686 25 G HA3 -0.004 3.956 3.960 0.000 0.000 0.686 25 G C -3.179 171.582 174.900 -0.232 0.000 1.229 25 G CA -0.948 44.036 45.100 -0.193 0.000 0.796 25 G HN 0.561 nan 8.290 nan 0.000 0.654 26 P HA 0.344 nan 4.420 nan 0.000 0.270 26 P C -0.711 176.455 177.300 -0.224 0.000 1.223 26 P CA 0.179 63.209 63.100 -0.116 0.000 0.785 26 P CB 0.534 32.175 31.700 -0.098 0.000 0.923 27 W N 0.547 121.792 121.300 -0.092 0.000 2.736 27 W HA 0.469 5.130 4.660 0.000 0.000 0.335 27 W C -0.844 175.624 176.519 -0.085 0.000 1.059 27 W CA -0.387 56.900 57.345 -0.095 0.000 1.226 27 W CB 1.994 31.386 29.460 -0.114 0.000 1.416 27 W HN 0.026 nan 8.180 nan 0.000 0.505 28 V N 2.427 122.457 119.914 0.193 0.000 2.604 28 V HA 0.880 5.000 4.120 0.000 0.000 0.305 28 V C 0.043 176.225 176.094 0.148 0.000 1.043 28 V CA -0.890 61.469 62.300 0.100 0.000 0.888 28 V CB 1.624 33.452 31.823 0.008 0.000 0.995 28 V HN 0.651 nan 8.190 nan 0.000 0.429 29 G N 2.237 111.093 108.800 0.093 0.000 2.513 29 G HA2 0.728 4.688 3.960 0.000 0.000 0.317 29 G HA3 0.728 4.688 3.960 0.000 0.000 0.317 29 G C -0.836 174.136 174.900 0.120 0.000 1.277 29 G CA -0.402 44.754 45.100 0.093 0.000 0.955 29 G HN 1.091 nan 8.290 nan 0.000 0.484 30 A N 2.977 125.878 122.820 0.134 0.000 2.303 30 A HA 0.754 5.074 4.320 0.000 0.000 0.320 30 A C 0.451 178.143 177.584 0.179 0.000 1.192 30 A CA -0.268 51.858 52.037 0.149 0.000 0.821 30 A CB 0.504 19.551 19.000 0.079 0.000 1.188 30 A HN 0.794 nan 8.150 nan 0.000 0.492 31 D N 0.582 121.140 120.400 0.264 0.000 3.608 31 D HA -0.293 4.347 4.640 0.000 0.000 0.152 31 D C 1.276 177.762 176.300 0.310 0.000 0.971 31 D CA 1.840 55.969 54.000 0.215 0.000 1.072 31 D CB -0.516 40.319 40.800 0.059 0.000 0.507 31 D HN 0.762 nan 8.370 nan 0.000 0.520 32 R N 1.311 121.919 120.500 0.180 0.000 2.159 32 R HA -0.078 4.262 4.340 0.000 0.000 0.237 32 R C 2.329 178.704 176.300 0.126 0.000 1.131 32 R CA 2.251 58.444 56.100 0.155 0.000 0.982 32 R CB -0.808 29.558 30.300 0.110 0.000 0.868 32 R HN 0.459 nan 8.270 nan 0.000 0.453 33 G N -0.315 108.559 108.800 0.123 0.000 2.422 33 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 33 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 33 G C 1.453 176.375 174.900 0.037 0.000 1.146 33 G CA 0.668 45.824 45.100 0.093 0.000 0.769 33 G HN 0.458 nan 8.290 nan 0.000 0.547 34 A N 0.752 123.602 122.820 0.050 0.000 1.902 34 A HA 0.084 4.404 4.320 0.000 0.000 0.217 34 A C 2.412 179.906 177.584 -0.151 0.000 1.181 34 A CA 1.251 53.231 52.037 -0.095 0.000 0.623 34 A CB -0.409 18.439 19.000 -0.253 0.000 0.818 34 A HN 0.351 nan 8.150 nan 0.000 0.443 35 L N -1.084 120.100 121.223 -0.065 0.000 2.131 35 L HA -0.172 4.168 4.340 0.000 0.000 0.210 35 L C 2.846 179.686 176.870 -0.050 0.000 1.092 35 L CA 0.974 55.782 54.840 -0.053 0.000 0.759 35 L CB -0.561 41.523 42.059 0.042 0.000 0.903 35 L HN 0.324 nan 8.230 nan 0.000 0.435 36 R N 0.292 120.776 120.500 -0.026 0.000 2.075 36 R HA -0.087 4.253 4.340 0.000 0.000 0.232 36 R C 2.269 178.501 176.300 -0.115 0.000 1.126 36 R CA 1.204 57.286 56.100 -0.030 0.000 0.963 36 R CB -0.624 29.698 30.300 0.035 0.000 0.858 36 R HN 0.384 nan 8.270 nan 0.000 0.435 37 L N 0.351 121.474 121.223 -0.167 0.000 2.046 37 L HA -0.154 4.186 4.340 0.000 0.000 0.208 37 L C 2.527 179.282 176.870 -0.191 0.000 1.077 37 L CA 0.986 55.677 54.840 -0.248 0.000 0.747 37 L CB -0.535 41.384 42.059 -0.234 0.000 0.896 37 L HN -0.041 nan 8.230 nan 0.000 0.432 38 V N 0.063 119.885 119.914 -0.154 0.000 2.407 38 V HA -0.289 3.831 4.120 0.000 0.000 0.248 38 V C 2.556 178.588 176.094 -0.104 0.000 1.055 38 V CA 1.888 64.110 62.300 -0.130 0.000 1.049 38 V CB -0.480 31.262 31.823 -0.136 0.000 0.662 38 V HN 0.380 nan 8.190 nan 0.000 0.455 39 K N 0.801 121.145 120.400 -0.092 0.000 2.057 39 K HA -0.156 4.164 4.320 0.000 0.000 0.207 39 K C 2.020 178.573 176.600 -0.079 0.000 1.049 39 K CA 1.532 57.778 56.287 -0.070 0.000 0.931 39 K CB -0.214 32.255 32.500 -0.050 0.000 0.714 39 K HN 0.298 nan 8.250 nan 0.000 0.440 40 R N -1.099 119.335 120.500 -0.110 0.000 2.313 40 R HA 0.222 4.562 4.340 0.000 0.000 0.199 40 R C 0.896 177.122 176.300 -0.124 0.000 0.958 40 R CA 0.710 56.738 56.100 -0.121 0.000 1.047 40 R CB 0.268 30.465 30.300 -0.171 0.000 0.955 40 R HN 0.452 nan 8.270 nan 0.000 0.481 41 G N 0.680 109.410 108.800 -0.116 0.000 2.148 41 G HA2 -0.281 3.679 3.960 0.000 0.000 0.254 41 G HA3 -0.281 3.679 3.960 0.000 0.000 0.254 41 G C 0.100 174.931 174.900 -0.116 0.000 0.981 41 G CA -0.172 44.868 45.100 -0.100 0.000 0.670 41 G HN 0.276 nan 8.290 nan 0.000 0.528 42 I N 0.996 121.465 120.570 -0.168 0.000 2.352 42 I HA 0.191 4.361 4.170 0.000 0.000 0.290 42 I C 0.934 176.976 176.117 -0.125 0.000 1.036 42 I CA -0.231 60.959 61.300 -0.183 0.000 1.336 42 I CB 1.392 39.169 38.000 -0.373 0.000 1.407 42 I HN 0.187 nan 8.210 nan 0.000 0.497 43 Q N 9.086 128.845 119.800 -0.067 0.000 2.344 43 Q HA 0.245 4.585 4.340 0.000 0.000 0.253 43 Q C -2.171 173.821 176.000 -0.014 0.000 1.050 43 Q CA -1.700 54.076 55.803 -0.045 0.000 0.912 43 Q CB 0.759 29.480 28.738 -0.029 0.000 1.258 43 Q HN 0.348 nan 8.270 nan 0.000 0.443 44 P HA 0.012 nan 4.420 nan 0.000 0.280 44 P C -0.068 177.235 177.300 0.005 0.000 1.244 44 P CA -0.225 62.883 63.100 0.014 0.000 0.784 44 P CB 1.047 32.735 31.700 -0.020 0.000 0.913 48 V N 3.373 123.423 119.914 0.226 0.000 2.483 48 V HA 1.052 5.172 4.120 0.000 0.000 0.297 48 V C 0.446 176.667 176.094 0.211 0.000 1.027 48 V CA 0.563 62.977 62.300 0.189 0.000 0.855 48 V CB 1.123 33.005 31.823 0.099 0.000 0.995 48 V HN 1.592 nan 8.190 nan 0.000 0.424 49 G N 3.338 112.178 108.800 0.067 0.000 2.369 49 G HA2 0.150 4.110 3.960 0.000 0.000 0.295 49 G HA3 0.150 4.110 3.960 0.000 0.000 0.295 49 G C -1.953 172.640 174.900 -0.511 0.000 1.298 49 G CA -0.608 44.328 45.100 -0.273 0.000 0.940 49 G HN 0.622 nan 8.290 nan 0.000 0.536 50 D N -0.134 119.846 120.400 -0.700 0.000 2.392 50 D HA 0.582 5.222 4.640 0.000 0.000 0.228 50 D C -0.262 175.617 176.300 -0.702 0.000 1.074 50 D CA -0.464 53.241 54.000 -0.491 0.000 0.838 50 D CB 0.840 41.497 40.800 -0.238 0.000 1.067 50 D HN 0.159 nan 8.370 nan 0.000 0.511 51 F N 1.619 121.576 119.950 0.011 0.000 2.683 51 F HA 0.211 4.739 4.527 0.000 0.000 0.306 51 F C 1.485 177.289 175.800 0.007 0.000 1.102 51 F CA -0.516 57.489 58.000 0.009 0.000 1.244 51 F CB 0.692 39.696 39.000 0.006 0.000 1.029 51 F HN 0.218 nan 8.300 nan 0.000 0.545 52 D N -0.636 119.816 120.400 0.086 0.000 2.346 52 D HA -0.031 4.609 4.640 0.000 0.000 0.206 52 D C 2.093 178.415 176.300 0.038 0.000 1.001 52 D CA 0.960 54.999 54.000 0.065 0.000 0.871 52 D CB 0.159 40.984 40.800 0.043 0.000 0.943 52 D HN 0.257 nan 8.370 nan 0.000 0.518 53 S N 0.181 115.890 115.700 0.016 0.000 2.524 53 S HA 0.071 4.541 4.470 0.000 0.000 0.215 53 S C 0.973 175.584 174.600 0.018 0.000 0.986 53 S CA -0.527 57.677 58.200 0.008 0.000 0.911 53 S CB -0.375 62.817 63.200 -0.014 0.000 0.805 53 S HN 0.156 nan 8.310 nan 0.000 0.501 54 I N 1.174 121.768 120.570 0.040 0.000 2.938 54 I HA 0.515 4.685 4.170 0.000 0.000 0.285 54 I C 0.424 176.565 176.117 0.040 0.000 1.182 54 I CA -0.317 61.013 61.300 0.050 0.000 1.388 54 I CB -0.832 37.224 38.000 0.095 0.000 1.390 54 I HN 0.223 nan 8.210 nan 0.000 0.600 55 D N 3.327 123.747 120.400 0.033 0.000 2.601 55 D HA 0.322 4.962 4.640 0.000 0.000 0.229 55 D C 1.275 177.590 176.300 0.025 0.000 1.140 55 D CA 0.474 54.489 54.000 0.024 0.000 0.862 55 D CB 0.481 41.293 40.800 0.021 0.000 1.192 55 D HN 1.134 nan 8.370 nan 0.000 0.480 56 A N 1.053 123.885 122.820 0.019 0.000 1.978 56 A HA 0.225 4.545 4.320 0.000 0.000 0.220 56 A C 2.654 180.247 177.584 0.014 0.000 1.170 56 A CA 2.516 54.563 52.037 0.017 0.000 0.636 56 A CB -0.631 18.376 19.000 0.012 0.000 0.810 56 A HN 1.604 nan 8.150 nan 0.000 0.448 57 A N -1.118 121.710 122.820 0.013 0.000 2.070 57 A HA -0.083 4.237 4.320 0.000 0.000 0.220 57 A C 1.862 179.452 177.584 0.010 0.000 1.159 57 A CA 2.039 54.082 52.037 0.009 0.000 0.656 57 A CB -0.217 18.787 19.000 0.007 0.000 0.800 57 A HN 0.471 nan 8.150 nan 0.000 0.453 58 E N -1.991 118.219 120.200 0.017 0.000 2.485 58 E HA 0.190 4.540 4.350 0.000 0.000 0.213 58 E C 1.479 178.093 176.600 0.024 0.000 0.923 58 E CA -0.212 56.198 56.400 0.018 0.000 1.054 58 E CB -0.002 29.715 29.700 0.028 0.000 1.077 58 E HN 0.331 nan 8.360 nan 0.000 0.509 59 L N 0.981 122.223 121.223 0.030 0.000 1.971 59 L HA -0.266 4.074 4.340 0.000 0.000 0.215 59 L C 1.821 178.706 176.870 0.024 0.000 1.072 59 L CA 1.978 56.841 54.840 0.038 0.000 0.758 59 L CB -0.387 41.693 42.059 0.035 0.000 0.889 59 L HN 0.128 nan 8.230 nan 0.000 0.433 60 Q N -1.224 118.584 119.800 0.013 0.000 2.079 60 Q HA -0.189 4.151 4.340 0.000 0.000 0.200 60 Q C 2.339 178.336 176.000 -0.006 0.000 0.974 60 Q CA 2.010 57.816 55.803 0.005 0.000 0.840 60 Q CB -1.121 27.619 28.738 0.003 0.000 0.898 60 Q HN 0.681 nan 8.270 nan 0.000 0.430 61 T N 0.125 114.674 114.554 -0.009 0.000 2.759 61 T HA -0.115 4.235 4.350 0.000 0.000 0.269 61 T C 1.933 176.611 174.700 -0.036 0.000 1.042 61 T CA 1.575 63.662 62.100 -0.021 0.000 1.140 61 T CB -0.124 68.732 68.868 -0.021 0.000 0.864 61 T HN 0.069 nan 8.240 nan 0.000 0.455 62 V N 1.071 120.964 119.914 -0.035 0.000 2.379 62 V HA 0.002 4.122 4.120 0.000 0.000 0.245 62 V C 2.693 178.748 176.094 -0.066 0.000 1.044 62 V CA 1.968 64.225 62.300 -0.072 0.000 1.036 62 V CB -0.631 31.152 31.823 -0.066 0.000 0.664 62 V HN 0.504 nan 8.190 nan 0.000 0.453 63 K N 0.027 120.414 120.400 -0.022 0.000 2.063 63 K HA -0.240 4.080 4.320 0.000 0.000 0.208 63 K C 1.854 178.440 176.600 -0.023 0.000 1.048 63 K CA 1.924 58.205 56.287 -0.010 0.000 0.928 63 K CB -0.213 32.293 32.500 0.011 0.000 0.713 63 K HN 0.449 nan 8.250 nan 0.000 0.442 64 D N 0.358 120.744 120.400 -0.025 0.000 2.104 64 D HA -0.162 4.478 4.640 0.000 0.000 0.194 64 D C 1.763 178.040 176.300 -0.038 0.000 0.994 64 D CA 1.493 55.478 54.000 -0.026 0.000 0.830 64 D CB -0.262 40.523 40.800 -0.024 0.000 0.959 64 D HN 0.352 nan 8.370 nan 0.000 0.452 65 A N 0.278 123.065 122.820 -0.054 0.000 2.070 65 A HA -0.114 4.206 4.320 0.000 0.000 0.220 65 A C 1.883 179.424 177.584 -0.073 0.000 1.159 65 A CA 0.811 52.807 52.037 -0.069 0.000 0.656 65 A CB -0.314 18.630 19.000 -0.092 0.000 0.800 65 A HN 0.137 nan 8.150 nan 0.000 0.453 66 L N -0.316 120.863 121.223 -0.073 0.000 2.591 66 L HA 0.123 4.463 4.340 0.000 0.000 0.228 66 L C 0.448 177.299 176.870 -0.033 0.000 1.133 66 L CA 0.358 55.159 54.840 -0.065 0.000 0.880 66 L CB -0.171 41.845 42.059 -0.072 0.000 1.033 66 L HN 0.086 nan 8.230 nan 0.000 0.450 67 V N 0.491 120.388 119.914 -0.027 0.000 2.439 67 V HA 0.458 4.578 4.120 0.000 0.000 0.271 67 V C 1.341 177.425 176.094 -0.017 0.000 1.040 67 V CA 0.747 63.038 62.300 -0.016 0.000 1.002 67 V CB 0.206 32.021 31.823 -0.014 0.000 1.000 67 V HN 0.616 nan 8.190 nan 0.000 0.477 68 G N 3.997 112.790 108.800 -0.012 0.000 2.218 68 G HA2 -0.073 3.887 3.960 0.000 0.000 0.216 68 G HA3 -0.073 3.887 3.960 0.000 0.000 0.216 68 G C 0.351 175.244 174.900 -0.012 0.000 0.994 68 G CA 0.098 45.191 45.100 -0.011 0.000 0.637 68 G HN 1.322 nan 8.290 nan 0.000 0.505 69 A N -0.006 122.805 122.820 -0.015 0.000 2.279 69 A HA 0.802 5.122 4.320 0.000 0.000 0.303 69 A C 0.250 177.831 177.584 -0.004 0.000 1.108 69 A CA -0.443 51.585 52.037 -0.014 0.000 0.830 69 A CB 0.534 19.517 19.000 -0.028 0.000 1.106 69 A HN 0.712 nan 8.150 nan 0.000 0.493 70 I N 1.829 122.398 120.570 -0.001 0.000 2.308 70 I HA 0.181 4.351 4.170 0.000 0.000 0.293 70 I C -0.656 175.475 176.117 0.023 0.000 1.078 70 I CA -0.154 61.151 61.300 0.008 0.000 1.292 70 I CB 0.911 38.911 38.000 0.000 0.000 1.423 70 I HN 0.219 nan 8.210 nan 0.000 0.493 71 V N 7.833 127.769 119.914 0.037 0.000 2.383 71 V HA 0.270 4.390 4.120 0.000 0.000 0.275 71 V C 0.141 176.279 176.094 0.073 0.000 1.036 71 V CA -0.576 61.765 62.300 0.069 0.000 0.889 71 V CB 1.492 33.363 31.823 0.080 0.000 0.985 71 V HN 0.364 nan 8.190 nan 0.000 0.459 72 V N 5.860 125.827 119.914 0.088 0.000 2.357 72 V HA 0.440 4.560 4.120 0.000 0.000 0.284 72 V C 0.283 176.422 176.094 0.075 0.000 1.018 72 V CA -1.067 61.276 62.300 0.070 0.000 0.841 72 V CB 1.510 33.366 31.823 0.056 0.000 0.991 72 V HN 0.712 nan 8.190 nan 0.000 0.437 73 K N 4.487 124.919 120.400 0.055 0.000 2.138 73 K HA 0.423 4.743 4.320 0.000 0.000 0.251 73 K C -2.429 174.187 176.600 0.027 0.000 1.015 73 K CA -1.837 54.468 56.287 0.029 0.000 0.917 73 K CB 0.690 33.204 32.500 0.024 0.000 1.021 73 K HN 0.346 nan 8.250 nan 0.000 0.485 74 P HA 0.038 nan 4.420 nan 0.000 0.271 74 P C -0.686 176.639 177.300 0.042 0.000 1.218 74 P CA -0.150 62.961 63.100 0.019 0.000 0.780 74 P CB 0.524 32.214 31.700 -0.016 0.000 0.901 75 D N 0.485 120.931 120.400 0.077 0.000 2.569 75 D HA 0.144 4.784 4.640 0.000 0.000 0.266 75 D C 0.760 177.093 176.300 0.056 0.000 1.164 75 D CA -0.382 53.666 54.000 0.081 0.000 1.071 75 D CB 0.340 41.224 40.800 0.139 0.000 1.183 75 D HN 0.115 nan 8.370 nan 0.000 0.613 76 Q N -0.634 119.188 119.800 0.036 0.000 2.269 76 Q HA 0.015 4.355 4.340 0.000 0.000 0.201 76 Q C 0.593 176.583 176.000 -0.016 0.000 0.946 76 Q CA 1.057 56.867 55.803 0.010 0.000 0.877 76 Q CB 0.070 28.811 28.738 0.004 0.000 0.963 76 Q HN 0.540 nan 8.270 nan 0.000 0.472 77 D N -0.672 119.692 120.400 -0.060 0.000 2.277 77 D HA 0.022 4.662 4.640 0.000 0.000 0.209 77 D C 0.193 176.361 176.300 -0.220 0.000 0.970 77 D CA 0.568 54.459 54.000 -0.181 0.000 0.874 77 D CB 0.195 40.803 40.800 -0.321 0.000 0.982 77 D HN 0.306 nan 8.370 nan 0.000 0.504 78 H N -0.398 118.720 119.070 0.081 0.000 2.525 78 H HA 0.374 4.930 4.556 0.000 0.000 0.340 78 H C 0.557 175.906 175.328 0.035 0.000 1.168 78 H CA -0.617 55.479 56.048 0.080 0.000 1.247 78 H CB 1.043 30.894 29.762 0.147 0.000 1.568 78 H HN -0.187 nan 8.280 nan 0.000 0.536 79 T N -1.453 113.187 114.554 0.142 0.000 2.828 79 T HA 0.014 4.364 4.350 0.000 0.000 0.290 79 T C 0.671 175.406 174.700 0.058 0.000 1.019 79 T CA -0.744 61.388 62.100 0.053 0.000 1.031 79 T CB 0.763 69.628 68.868 -0.006 0.000 1.001 79 T HN 0.487 nan 8.240 nan 0.000 0.531 80 D N 0.882 121.294 120.400 0.021 0.000 2.218 80 D HA -0.039 4.601 4.640 0.000 0.000 0.204 80 D C 2.134 178.441 176.300 0.012 0.000 0.976 80 D CA 1.173 55.187 54.000 0.022 0.000 0.853 80 D CB -0.523 40.278 40.800 0.003 0.000 0.939 80 D HN 0.681 nan 8.370 nan 0.000 0.481 81 T N 0.739 115.279 114.554 -0.023 0.000 2.821 81 T HA -0.120 4.230 4.350 0.000 0.000 0.267 81 T C 1.956 176.633 174.700 -0.038 0.000 1.046 81 T CA 0.929 63.008 62.100 -0.034 0.000 1.139 81 T CB -0.038 68.787 68.868 -0.072 0.000 0.871 81 T HN 0.243 nan 8.240 nan 0.000 0.454 82 Q N 0.194 119.944 119.800 -0.083 0.000 2.046 82 Q HA -0.020 4.320 4.340 0.000 0.000 0.200 82 Q C 2.319 178.400 176.000 0.137 0.000 0.975 82 Q CA 1.015 56.720 55.803 -0.164 0.000 0.836 82 Q CB -0.337 28.214 28.738 -0.310 0.000 0.896 82 Q HN 0.294 nan 8.270 nan 0.000 0.428 83 L N 0.641 121.901 121.223 0.062 0.000 2.131 83 L HA -0.107 4.233 4.340 0.000 0.000 0.210 83 L C 2.046 178.926 176.870 0.016 0.000 1.092 83 L CA 1.859 56.707 54.840 0.013 0.000 0.759 83 L CB -0.655 41.438 42.059 0.056 0.000 0.903 83 L HN 0.127 nan 8.230 nan 0.000 0.435 84 A N -0.506 122.328 122.820 0.023 0.000 1.897 84 A HA -0.104 4.216 4.320 0.000 0.000 0.215 84 A C 2.138 179.692 177.584 -0.049 0.000 1.181 84 A CA 1.562 53.595 52.037 -0.005 0.000 0.620 84 A CB -0.589 18.416 19.000 0.009 0.000 0.821 84 A HN 0.374 nan 8.150 nan 0.000 0.443 85 I N 0.127 120.702 120.570 0.008 0.000 2.142 85 I HA -0.231 3.939 4.170 0.000 0.000 0.240 85 I C 2.413 178.430 176.117 -0.167 0.000 1.078 85 I CA 2.029 63.322 61.300 -0.012 0.000 1.343 85 I CB -1.152 36.989 38.000 0.234 0.000 1.046 85 I HN 0.429 nan 8.210 nan 0.000 0.405 86 K N 0.789 121.136 120.400 -0.089 0.000 2.063 86 K HA -0.151 4.169 4.320 0.000 0.000 0.208 86 K C 2.226 178.718 176.600 -0.180 0.000 1.048 86 K CA 1.847 57.972 56.287 -0.271 0.000 0.928 86 K CB 0.102 32.522 32.500 -0.134 0.000 0.713 86 K HN 0.161 nan 8.250 nan 0.000 0.442 87 S N 0.763 116.394 115.700 -0.114 0.000 2.406 87 S HA -0.033 4.437 4.470 0.000 0.000 0.228 87 S C 1.830 176.349 174.600 -0.135 0.000 1.020 87 S CA 0.924 59.073 58.200 -0.084 0.000 0.965 87 S CB -0.146 63.026 63.200 -0.047 0.000 0.798 87 S HN 0.266 nan 8.310 nan 0.000 0.488 88 I N 0.321 120.753 120.570 -0.230 0.000 2.202 88 I HA -0.156 4.014 4.170 0.000 0.000 0.242 88 I C 1.808 177.680 176.117 -0.407 0.000 1.091 88 I CA 1.365 62.458 61.300 -0.345 0.000 1.368 88 I CB -0.347 37.354 38.000 -0.499 0.000 1.058 88 I HN 0.209 nan 8.210 nan 0.000 0.410 89 F N 1.173 120.905 119.950 -0.364 0.000 2.234 89 F HA -0.131 4.396 4.527 0.000 0.000 0.299 89 F C 2.505 178.224 175.800 -0.135 0.000 1.087 89 F CA 1.209 59.005 58.000 -0.341 0.000 1.340 89 F CB -0.463 38.066 39.000 -0.784 0.000 1.031 89 F HN 0.067 nan 8.300 nan 0.000 0.500 90 E N -0.474 119.751 120.200 0.041 0.000 2.046 90 E HA -0.180 4.170 4.350 0.000 0.000 0.190 90 E C 2.065 178.682 176.600 0.027 0.000 0.982 90 E CA 1.182 57.623 56.400 0.069 0.000 0.800 90 E CB -0.139 29.592 29.700 0.052 0.000 0.756 90 E HN 0.523 nan 8.360 nan 0.000 0.449 91 Q N -0.258 119.530 119.800 -0.020 0.000 2.259 91 Q HA 0.093 4.433 4.340 0.000 0.000 0.201 91 Q C 2.065 178.038 176.000 -0.044 0.000 0.938 91 Q CA 0.501 56.289 55.803 -0.026 0.000 0.872 91 Q CB 0.467 29.185 28.738 -0.033 0.000 0.971 91 Q HN 0.236 nan 8.270 nan 0.000 0.494 92 L N 0.052 121.223 121.223 -0.088 0.000 2.513 92 L HA 0.098 4.438 4.340 0.000 0.000 0.222 92 L C 0.181 176.999 176.870 -0.086 0.000 1.096 92 L CA 0.021 54.800 54.840 -0.101 0.000 0.857 92 L CB 0.121 42.087 42.059 -0.155 0.000 1.026 92 L HN 0.143 nan 8.230 nan 0.000 0.469 93 Q N 0.443 120.207 119.800 -0.061 0.000 2.416 93 Q HA -0.172 4.168 4.340 0.000 0.000 0.319 93 Q C -2.051 173.951 176.000 0.003 0.000 1.318 93 Q CA -0.178 55.639 55.803 0.023 0.000 0.915 93 Q CB -1.626 27.142 28.738 0.050 0.000 1.184 93 Q HN 0.400 nan 8.270 nan 0.000 0.444 94 P HA 0.077 nan 4.420 nan 0.000 0.276 94 P C 0.116 177.436 177.300 0.032 0.000 1.252 94 P CA -0.312 62.738 63.100 -0.084 0.000 0.802 94 P CB 0.790 32.361 31.700 -0.214 0.000 1.035 95 D N -0.257 120.158 120.400 0.025 0.000 2.149 95 D HA -0.032 4.608 4.640 0.000 0.000 0.201 95 D C 0.260 176.638 176.300 0.130 0.000 0.972 95 D CA 1.496 55.549 54.000 0.089 0.000 0.835 95 D CB 0.416 41.249 40.800 0.054 0.000 0.966 95 D HN 0.543 nan 8.370 nan 0.000 0.476 96 E N -0.638 119.581 120.200 0.032 0.000 2.383 96 E HA 0.509 4.859 4.350 0.000 0.000 0.275 96 E C -1.262 175.264 176.600 -0.124 0.000 0.918 96 E CA -0.679 55.749 56.400 0.047 0.000 0.764 96 E CB 3.374 33.114 29.700 0.068 0.000 1.252 96 E HN -0.293 nan 8.360 nan 0.000 0.449 97 V N 2.009 121.916 119.914 -0.011 0.000 2.487 97 V HA 0.268 4.388 4.120 0.000 0.000 0.298 97 V C -0.958 175.198 176.094 0.104 0.000 1.028 97 V CA -0.622 61.603 62.300 -0.124 0.000 0.860 97 V CB 1.355 33.055 31.823 -0.205 0.000 0.991 97 V HN 0.652 nan 8.190 nan 0.000 0.427 98 H N 5.051 124.046 119.070 -0.126 0.000 2.581 98 H HA 0.446 5.002 4.556 0.000 0.000 0.308 98 H C -0.509 174.704 175.328 -0.193 0.000 1.040 98 H CA -0.702 55.239 56.048 -0.178 0.000 1.231 98 H CB 1.730 31.393 29.762 -0.164 0.000 1.396 98 H HN 0.407 nan 8.280 nan 0.000 0.467 99 L N 5.141 126.308 121.223 -0.093 0.000 2.265 99 L HA 0.261 4.601 4.340 0.000 0.000 0.288 99 L C -1.027 175.745 176.870 -0.164 0.000 1.058 99 L CA -0.385 54.431 54.840 -0.040 0.000 0.809 99 L CB 0.151 42.220 42.059 0.017 0.000 1.179 99 L HN 0.620 nan 8.230 nan 0.000 0.429 100 Y N 1.375 121.728 120.300 0.089 0.000 2.567 100 Y HA 0.457 5.007 4.550 0.000 0.000 0.333 100 Y C 1.173 177.147 175.900 0.125 0.000 1.106 100 Y CA -0.032 58.132 58.100 0.106 0.000 1.157 100 Y CB 1.837 40.381 38.460 0.139 0.000 1.277 100 Y HN 0.710 nan 8.280 nan 0.000 0.490 101 G N 0.249 109.263 108.800 0.358 0.000 2.225 101 G HA2 -0.268 3.692 3.960 0.000 0.000 0.267 101 G HA3 -0.268 3.692 3.960 0.000 0.000 0.267 101 G C 0.614 175.637 174.900 0.205 0.000 1.024 101 G CA 0.594 45.917 45.100 0.371 0.000 0.784 101 G HN 1.036 nan 8.290 nan 0.000 0.507 102 A N -0.977 121.928 122.820 0.141 0.000 2.308 102 A HA 0.595 4.915 4.320 0.000 0.000 0.217 102 A C 1.471 179.088 177.584 0.054 0.000 1.216 102 A CA 1.750 53.832 52.037 0.075 0.000 0.864 102 A CB 0.130 19.158 19.000 0.047 0.000 0.902 102 A HN 1.604 nan 8.150 nan 0.000 0.499 103 T N -4.300 110.296 114.554 0.070 0.000 2.940 103 T HA 0.647 4.997 4.350 0.000 0.000 0.288 103 T C 0.492 175.217 174.700 0.041 0.000 1.045 103 T CA -0.022 62.101 62.100 0.038 0.000 1.018 103 T CB 1.342 70.227 68.868 0.028 0.000 1.151 103 T HN 1.915 nan 8.240 nan 0.000 0.529 104 G N -0.611 108.198 108.800 0.015 0.000 2.828 104 G HA2 0.338 4.298 3.960 0.000 0.000 0.463 104 G HA3 0.338 4.298 3.960 0.000 0.000 0.463 104 G C 0.636 175.541 174.900 0.008 0.000 1.394 104 G CA 0.239 45.343 45.100 0.005 0.000 0.862 104 G HN 2.570 nan 8.290 nan 0.000 0.540 105 G N -0.286 108.512 108.800 -0.004 0.000 2.591 105 G HA2 -0.182 3.778 3.960 0.000 0.000 0.298 105 G HA3 -0.182 3.778 3.960 0.000 0.000 0.298 105 G C 0.495 175.383 174.900 -0.019 0.000 1.195 105 G CA 1.116 46.213 45.100 -0.005 0.000 0.989 105 G HN 1.556 nan 8.290 nan 0.000 0.551 106 R N 0.708 121.193 120.500 -0.025 0.000 2.370 106 R HA 0.386 4.726 4.340 0.000 0.000 0.309 106 R C 1.741 178.004 176.300 -0.061 0.000 1.059 106 R CA -0.235 55.818 56.100 -0.079 0.000 0.981 106 R CB 0.399 30.584 30.300 -0.192 0.000 0.972 106 R HN 0.433 nan 8.270 nan 0.000 0.437 107 L N 2.419 123.600 121.223 -0.071 0.000 2.083 107 L HA -0.243 4.097 4.340 0.000 0.000 0.209 107 L C 1.806 178.623 176.870 -0.089 0.000 1.083 107 L CA 1.270 56.065 54.840 -0.075 0.000 0.752 107 L CB -0.421 41.595 42.059 -0.071 0.000 0.899 107 L HN 0.723 nan 8.230 nan 0.000 0.433 108 D N -1.370 118.976 120.400 -0.091 0.000 2.144 108 D HA -0.239 4.401 4.640 0.000 0.000 0.199 108 D C 1.833 178.134 176.300 0.002 0.000 0.984 108 D CA 1.586 55.545 54.000 -0.069 0.000 0.834 108 D CB -0.593 40.162 40.800 -0.075 0.000 0.955 108 D HN 0.455 nan 8.370 nan 0.000 0.465 109 H N -0.274 118.757 119.070 -0.066 0.000 2.363 109 H HA 0.092 4.648 4.556 0.000 0.000 0.301 109 H C 2.321 177.594 175.328 -0.092 0.000 1.074 109 H CA 0.550 56.563 56.048 -0.058 0.000 1.354 109 H CB 0.212 29.957 29.762 -0.029 0.000 1.397 109 H HN 0.055 nan 8.280 nan 0.000 0.516 110 L N 0.747 121.984 121.223 0.024 0.000 2.012 110 L HA -0.211 4.129 4.340 0.000 0.000 0.210 110 L C 1.972 178.719 176.870 -0.205 0.000 1.073 110 L CA 1.242 56.041 54.840 -0.069 0.000 0.748 110 L CB -0.189 41.824 42.059 -0.077 0.000 0.891 110 L HN 0.258 nan 8.230 nan 0.000 0.431 111 L N -0.630 120.395 121.223 -0.330 0.000 2.141 111 L HA -0.145 4.195 4.340 0.000 0.000 0.209 111 L C 2.736 179.249 176.870 -0.595 0.000 1.094 111 L CA 0.875 55.268 54.840 -0.745 0.000 0.763 111 L CB -0.758 40.727 42.059 -0.956 0.000 0.908 111 L HN 0.348 nan 8.230 nan 0.000 0.437 112 A N -0.374 122.315 122.820 -0.218 0.000 1.969 112 A HA -0.083 4.237 4.320 0.000 0.000 0.218 112 A C 1.283 178.827 177.584 -0.067 0.000 1.169 112 A CA 0.841 52.846 52.037 -0.052 0.000 0.635 112 A CB -0.410 18.598 19.000 0.014 0.000 0.810 112 A HN 0.373 nan 8.150 nan 0.000 0.445 116 L N 2.095 123.317 121.223 -0.000 0.000 1.978 116 L HA -0.180 4.160 4.340 0.000 0.000 0.218 116 L C 2.023 178.839 176.870 -0.090 0.000 1.075 116 L CA 3.142 57.926 54.840 -0.093 0.000 0.767 116 L CB -1.296 40.686 42.059 -0.129 0.000 0.890 116 L HN -0.064 nan 8.230 nan 0.000 0.434 117 V N -2.986 116.823 119.914 -0.174 0.000 3.488 117 V HA -0.103 4.017 4.120 0.000 0.000 0.273 117 V C 2.238 178.318 176.094 -0.025 0.000 1.209 117 V CA 0.549 62.793 62.300 -0.093 0.000 1.179 117 V CB -0.832 30.811 31.823 -0.300 0.000 0.842 117 V HN 0.318 nan 8.190 nan 0.000 0.515 118 L N 0.800 122.022 121.223 -0.001 0.000 2.179 118 L HA 0.257 4.597 4.340 0.000 0.000 0.208 118 L C 1.230 178.129 176.870 0.047 0.000 1.096 118 L CA 0.891 55.741 54.840 0.017 0.000 0.779 118 L CB -0.767 41.291 42.059 -0.003 0.000 0.922 118 L HN 0.588 nan 8.230 nan 0.000 0.443 119 D N -0.496 119.954 120.400 0.083 0.000 2.531 119 D HA -0.063 4.577 4.640 0.000 0.000 0.239 119 D C -1.517 174.867 176.300 0.141 0.000 1.144 119 D CA -0.750 53.330 54.000 0.133 0.000 0.869 119 D CB 1.125 42.055 40.800 0.216 0.000 1.160 119 D HN -0.021 nan 8.370 nan 0.000 0.484 120 P HA -0.234 nan 4.420 nan 0.000 0.218 120 P C 1.190 178.491 177.300 0.002 0.000 1.152 120 P CA 0.714 63.837 63.100 0.039 0.000 0.857 120 P CB 0.208 31.924 31.700 0.028 0.000 0.787 121 V N -2.059 117.882 119.914 0.046 0.000 2.346 121 V HA -0.163 3.957 4.120 0.000 0.000 0.244 121 V C 1.989 177.925 176.094 -0.264 0.000 1.037 121 V CA 1.610 63.847 62.300 -0.105 0.000 1.029 121 V CB -1.216 30.580 31.823 -0.044 0.000 0.663 121 V HN -0.022 nan 8.190 nan 0.000 0.454 122 F N 0.164 120.105 119.950 -0.015 0.000 2.502 122 F HA 0.014 4.541 4.527 0.000 0.000 0.298 122 F C 2.411 178.201 175.800 -0.017 0.000 1.111 122 F CA 0.951 59.016 58.000 0.109 0.000 1.445 122 F CB -0.471 38.672 39.000 0.239 0.000 1.081 122 F HN -0.032 nan 8.300 nan 0.000 0.558 123 R N 1.191 121.728 120.500 0.063 0.000 2.159 123 R HA -0.228 4.112 4.340 0.000 0.000 0.237 123 R C 2.272 178.512 176.300 -0.099 0.000 1.131 123 R CA 1.668 57.770 56.100 0.003 0.000 0.982 123 R CB -0.289 30.014 30.300 0.004 0.000 0.868 123 R HN 0.519 nan 8.270 nan 0.000 0.453 124 Q N -1.052 118.557 119.800 -0.317 0.000 2.291 124 Q HA -0.174 4.166 4.340 0.000 0.000 0.206 124 Q C 0.743 176.473 176.000 -0.450 0.000 0.976 124 Q CA 1.001 56.523 55.803 -0.468 0.000 0.875 124 Q CB -0.080 28.180 28.738 -0.796 0.000 0.927 124 Q HN 0.442 nan 8.270 nan 0.000 0.450 125 W N 0.007 121.184 121.300 -0.206 0.000 3.278 125 W HA 0.483 5.143 4.660 0.000 0.000 0.308 125 W C 1.884 178.337 176.519 -0.111 0.000 1.253 125 W CA -0.315 56.834 57.345 -0.327 0.000 1.759 125 W CB -0.081 29.035 29.460 -0.573 0.000 1.093 125 W HN 0.312 nan 8.180 nan 0.000 0.648 126 A N 1.957 124.849 122.820 0.120 0.000 1.903 126 A HA -0.205 4.115 4.320 0.000 0.000 0.219 126 A C -0.216 177.454 177.584 0.143 0.000 1.191 126 A CA 1.750 53.864 52.037 0.128 0.000 0.638 126 A CB -1.779 17.285 19.000 0.107 0.000 0.823 126 A HN 0.047 nan 8.150 nan 0.000 0.451 127 P HA -0.095 nan 4.420 nan 0.000 0.225 127 P C 0.783 178.130 177.300 0.077 0.000 1.148 127 P CA 1.135 64.260 63.100 0.041 0.000 0.779 127 P CB 0.023 31.779 31.700 0.093 0.000 0.780 128 Q N -1.447 118.448 119.800 0.157 0.000 2.194 128 Q HA 0.263 4.603 4.340 0.000 0.000 0.214 128 Q C 0.128 176.319 176.000 0.318 0.000 0.838 128 Q CA -0.096 55.852 55.803 0.241 0.000 0.972 128 Q CB 0.690 29.620 28.738 0.320 0.000 1.131 128 Q HN 0.286 nan 8.270 nan 0.000 0.498 129 I N 1.169 121.914 120.570 0.292 0.000 2.433 129 I HA 0.345 4.515 4.170 0.000 0.000 0.292 129 I C -0.535 175.731 176.117 0.247 0.000 1.001 129 I CA -0.697 60.790 61.300 0.312 0.000 1.119 129 I CB 1.726 39.936 38.000 0.351 0.000 1.289 129 I HN -0.161 nan 8.210 nan 0.000 0.438 130 K N 6.073 126.557 120.400 0.141 0.000 2.443 130 K HA 0.591 4.911 4.320 0.000 0.000 0.252 130 K C -1.731 174.810 176.600 -0.099 0.000 0.933 130 K CA -0.683 55.580 56.287 -0.041 0.000 0.792 130 K CB 1.585 33.980 32.500 -0.176 0.000 1.185 130 K HN 0.339 nan 8.250 nan 0.000 0.425 131 L N 5.025 126.175 121.223 -0.122 0.000 2.325 131 L HA 0.543 4.883 4.340 0.000 0.000 0.279 131 L C -0.461 176.264 176.870 -0.242 0.000 1.054 131 L CA -0.200 54.557 54.840 -0.139 0.000 0.804 131 L CB 1.286 43.320 42.059 -0.042 0.000 1.200 131 L HN 0.568 nan 8.230 nan 0.000 0.436 132 I N 2.607 122.984 120.570 -0.322 0.000 2.569 132 I HA 0.459 4.629 4.170 0.000 0.000 0.290 132 I C -1.271 174.766 176.117 -0.135 0.000 1.088 132 I CA -0.648 60.472 61.300 -0.301 0.000 1.047 132 I CB 2.248 39.936 38.000 -0.520 0.000 1.237 132 I HN 0.626 nan 8.210 nan 0.000 0.421 133 D N 4.556 124.945 120.400 -0.018 0.000 2.664 133 D HA 0.201 4.841 4.640 0.000 0.000 0.292 133 D C 0.387 176.740 176.300 0.088 0.000 1.214 133 D CA -0.867 53.184 54.000 0.086 0.000 0.932 133 D CB 1.330 42.177 40.800 0.078 0.000 1.420 133 D HN 0.403 nan 8.370 nan 0.000 0.471 134 K N -0.757 119.711 120.400 0.113 0.000 2.089 134 K HA -0.226 4.094 4.320 0.000 0.000 0.210 134 K C 1.202 177.839 176.600 0.061 0.000 1.048 134 K CA 1.917 58.259 56.287 0.091 0.000 0.926 134 K CB 0.032 32.582 32.500 0.083 0.000 0.714 134 K HN 0.463 nan 8.250 nan 0.000 0.448 135 Q N -0.555 119.275 119.800 0.049 0.000 2.217 135 Q HA 0.184 4.524 4.340 0.000 0.000 0.217 135 Q C -0.548 175.473 176.000 0.034 0.000 0.844 135 Q CA -0.225 55.605 55.803 0.045 0.000 0.957 135 Q CB 0.936 29.702 28.738 0.047 0.000 1.127 135 Q HN 0.264 nan 8.270 nan 0.000 0.503 136 N N 0.414 119.122 118.700 0.014 0.000 2.525 136 N HA 0.352 5.092 4.740 0.000 0.000 0.270 136 N C -1.262 174.218 175.510 -0.050 0.000 1.321 136 N CA -0.336 52.706 53.050 -0.013 0.000 0.797 136 N CB 2.232 40.704 38.487 -0.025 0.000 1.529 136 N HN -0.022 nan 8.380 nan 0.000 0.491 137 S N -0.535 115.120 115.700 -0.075 0.000 2.575 137 S HA 0.627 5.097 4.470 0.000 0.000 0.278 137 S C -1.175 173.331 174.600 -0.157 0.000 1.139 137 S CA -0.564 57.562 58.200 -0.124 0.000 0.954 137 S CB 1.267 64.405 63.200 -0.104 0.000 1.054 137 S HN 0.235 nan 8.310 nan 0.000 0.483 138 V N 3.790 123.570 119.914 -0.223 0.000 2.531 138 V HA 0.644 4.764 4.120 0.000 0.000 0.301 138 V C -0.099 175.687 176.094 -0.515 0.000 1.034 138 V CA -0.653 61.439 62.300 -0.348 0.000 0.865 138 V CB 1.688 33.304 31.823 -0.345 0.000 0.995 138 V HN 0.968 nan 8.190 nan 0.000 0.424 139 R N 2.925 123.078 120.500 -0.579 0.000 2.854 139 R HA 0.792 5.132 4.340 0.000 0.000 0.271 139 R C -1.717 174.046 176.300 -0.895 0.000 0.996 139 R CA -0.601 55.126 56.100 -0.621 0.000 0.961 139 R CB 2.371 32.477 30.300 -0.322 0.000 1.182 139 R HN 0.541 nan 8.270 nan 0.000 0.479 140 F N 0.880 120.596 119.950 -0.389 0.000 2.551 140 F HA 0.546 5.073 4.527 0.000 0.000 0.316 140 F C -0.625 174.840 175.800 -0.558 0.000 1.089 140 F CA -0.647 57.195 58.000 -0.263 0.000 0.915 140 F CB 1.321 40.278 39.000 -0.071 0.000 1.186 140 F HN 0.257 nan 8.300 nan 0.000 0.456 141 F N 2.150 122.244 119.950 0.240 0.000 2.588 141 F HA 0.679 5.206 4.527 0.000 0.000 0.314 141 F C -0.571 175.505 175.800 0.460 0.000 1.069 141 F CA -0.940 57.179 58.000 0.197 0.000 0.931 141 F CB 1.709 40.735 39.000 0.043 0.000 1.260 141 F HN 0.118 nan 8.300 nan 0.000 0.465 142 L N 2.349 123.925 121.223 0.587 0.000 2.334 142 L HA 0.539 4.879 4.340 0.000 0.000 0.270 142 L C -2.409 174.627 176.870 0.275 0.000 1.018 142 L CA -2.250 52.870 54.840 0.466 0.000 0.811 142 L CB 1.518 43.734 42.059 0.262 0.000 1.271 142 L HN 0.273 nan 8.230 nan 0.000 0.443 143 P HA 0.046 nan 4.420 nan 0.000 0.261 143 P C -0.069 177.005 177.300 -0.377 0.000 1.165 143 P CA 0.573 63.199 63.100 -0.791 0.000 0.759 143 P CB 0.386 31.904 31.700 -0.304 0.000 0.772 144 G N 2.257 110.774 108.800 -0.471 0.000 2.344 144 G HA2 0.237 4.197 3.960 0.000 0.000 0.282 144 G HA3 0.237 4.197 3.960 0.000 0.000 0.282 144 G C -2.052 172.600 174.900 -0.414 0.000 1.281 144 G CA -0.699 44.192 45.100 -0.349 0.000 0.877 144 G HN 0.351 nan 8.290 nan 0.000 0.494 145 D N 0.006 120.002 120.400 -0.673 0.000 2.391 145 D HA 0.695 5.335 4.640 0.000 0.000 0.245 145 D C -1.044 174.714 176.300 -0.904 0.000 1.069 145 D CA 0.063 53.746 54.000 -0.528 0.000 0.831 145 D CB 1.554 42.167 40.800 -0.310 0.000 1.204 145 D HN 0.354 nan 8.370 nan 0.000 0.503 146 Y N 0.299 120.297 120.300 -0.502 0.000 2.662 146 Y HA 0.575 5.125 4.550 0.000 0.000 0.335 146 Y C -0.288 175.244 175.900 -0.614 0.000 1.066 146 Y CA -1.019 56.675 58.100 -0.677 0.000 1.116 146 Y CB 1.889 39.608 38.460 -1.236 0.000 1.308 146 Y HN 0.167 nan 8.280 nan 0.000 0.502 147 Q N 2.399 122.086 119.800 -0.188 0.000 2.268 147 Q HA 0.658 4.998 4.340 0.000 0.000 0.266 147 Q C -1.876 174.166 176.000 0.070 0.000 1.006 147 Q CA -0.546 55.181 55.803 -0.127 0.000 0.824 147 Q CB 2.220 30.892 28.738 -0.110 0.000 1.306 147 Q HN 0.755 nan 8.270 nan 0.000 0.424 148 I N -0.802 119.889 120.570 0.201 0.000 3.002 148 I HA 0.702 4.872 4.170 0.000 0.000 0.310 148 I C -0.725 175.533 176.117 0.236 0.000 1.087 148 I CA -0.945 60.543 61.300 0.313 0.000 1.017 148 I CB 2.595 40.899 38.000 0.506 0.000 1.226 148 I HN 0.348 nan 8.210 nan 0.000 0.443 149 T N 1.924 116.532 114.554 0.089 0.000 2.823 149 T HA 0.282 4.632 4.350 0.000 0.000 0.279 149 T C -0.301 174.124 174.700 -0.459 0.000 0.998 149 T CA -0.629 61.366 62.100 -0.174 0.000 0.994 149 T CB 1.400 70.212 68.868 -0.094 0.000 0.960 149 T HN 0.593 nan 8.240 nan 0.000 0.448 150 K N 2.703 122.497 120.400 -1.011 0.000 2.451 150 K HA 0.054 4.374 4.320 0.000 0.000 0.280 150 K C -0.161 176.213 176.600 -0.376 0.000 1.020 150 K CA 0.054 55.718 56.287 -1.040 0.000 1.008 150 K CB 0.459 32.358 32.500 -1.002 0.000 0.917 150 K HN 0.580 nan 8.250 nan 0.000 0.478 151 E N 2.766 122.850 120.200 -0.193 0.000 2.259 151 E HA 0.079 4.429 4.350 0.000 0.000 0.281 151 E C 0.747 177.293 176.600 -0.090 0.000 1.027 151 E CA -0.259 56.081 56.400 -0.100 0.000 0.838 151 E CB 1.341 31.015 29.700 -0.044 0.000 1.066 151 E HN 0.760 nan 8.360 nan 0.000 0.401 152 A N 4.192 126.967 122.820 -0.076 0.000 1.948 152 A HA -0.231 4.089 4.320 0.000 0.000 0.220 152 A C 1.578 179.133 177.584 -0.048 0.000 1.177 152 A CA 2.072 54.071 52.037 -0.062 0.000 0.636 152 A CB -0.305 18.667 19.000 -0.046 0.000 0.815 152 A HN 0.787 nan 8.150 nan 0.000 0.449 153 D N -1.468 118.911 120.400 -0.034 0.000 2.339 153 D HA 0.033 4.673 4.640 0.000 0.000 0.217 153 D C -0.144 176.139 176.300 -0.028 0.000 1.050 153 D CA 0.199 54.185 54.000 -0.025 0.000 0.856 153 D CB 0.092 40.888 40.800 -0.007 0.000 0.922 153 D HN 0.093 nan 8.370 nan 0.000 0.518 154 K N 0.967 121.346 120.400 -0.035 0.000 2.207 154 K HA 0.288 4.608 4.320 0.000 0.000 0.255 154 K C 0.637 177.188 176.600 -0.081 0.000 0.941 154 K CA -0.560 55.709 56.287 -0.031 0.000 0.825 154 K CB 2.827 35.334 32.500 0.011 0.000 1.119 154 K HN -0.010 nan 8.250 nan 0.000 0.430 155 R N 1.088 121.469 120.500 -0.199 0.000 2.287 155 R HA 0.125 4.465 4.340 0.000 0.000 0.197 155 R C -0.370 175.670 176.300 -0.433 0.000 0.900 155 R CA 0.368 56.233 56.100 -0.392 0.000 1.052 155 R CB 0.486 30.382 30.300 -0.672 0.000 1.117 155 R HN 0.459 nan 8.270 nan 0.000 0.568 156 Y N 0.402 120.737 120.300 0.058 0.000 2.420 156 Y HA 0.483 5.033 4.550 0.000 0.000 0.334 156 Y C -0.487 175.423 175.900 0.017 0.000 1.094 156 Y CA -1.315 56.812 58.100 0.044 0.000 1.126 156 Y CB 1.607 40.083 38.460 0.027 0.000 1.217 156 Y HN -0.098 nan 8.280 nan 0.000 0.462 157 L N 2.154 123.449 121.223 0.120 0.000 2.386 157 L HA 0.959 5.299 4.340 0.000 0.000 0.271 157 L C -1.202 175.557 176.870 -0.185 0.000 0.993 157 L CA -0.769 54.000 54.840 -0.119 0.000 0.819 157 L CB 1.619 43.480 42.059 -0.330 0.000 1.294 157 L HN 0.712 nan 8.230 nan 0.000 0.414 158 A N 3.985 126.587 122.820 -0.362 0.000 2.455 158 A HA 0.776 5.096 4.320 0.000 0.000 0.300 158 A C -1.740 175.523 177.584 -0.535 0.000 1.040 158 A CA -0.331 51.539 52.037 -0.278 0.000 0.697 158 A CB 0.805 19.748 19.000 -0.094 0.000 1.265 158 A HN 0.492 nan 8.150 nan 0.000 0.407 159 F N 1.452 121.379 119.950 -0.038 0.000 2.427 159 F HA 0.534 5.061 4.527 0.000 0.000 0.346 159 F C 0.160 175.988 175.800 0.048 0.000 1.120 159 F CA -0.531 57.409 58.000 -0.100 0.000 1.033 159 F CB 2.286 41.176 39.000 -0.184 0.000 1.126 159 F HN 0.220 nan 8.300 nan 0.000 0.462 160 V N 5.079 125.061 119.914 0.112 0.000 2.320 160 V HA 0.293 4.413 4.120 0.000 0.000 0.268 160 V C -2.468 173.677 176.094 0.085 0.000 1.021 160 V CA -1.985 60.377 62.300 0.104 0.000 0.813 160 V CB 0.895 32.758 31.823 0.067 0.000 1.054 160 V HN 0.491 nan 8.190 nan 0.000 0.444 161 P HA 0.229 nan 4.420 nan 0.000 0.266 161 P C -0.183 177.125 177.300 0.013 0.000 1.215 161 P CA 0.375 63.480 63.100 0.008 0.000 0.763 161 P CB 0.689 32.390 31.700 0.002 0.000 0.806 167 L N 2.786 124.124 121.223 0.191 0.000 2.313 167 L HA 0.709 5.049 4.340 0.000 0.000 0.283 167 L C -0.687 176.195 176.870 0.019 0.000 1.013 167 L CA 0.162 55.065 54.840 0.105 0.000 0.816 167 L CB 1.696 43.742 42.059 -0.021 0.000 1.236 167 L HN 0.673 nan 8.230 nan 0.000 0.419 168 T N 6.622 121.195 114.554 0.033 0.000 2.792 168 T HA 0.592 4.942 4.350 0.000 0.000 0.280 168 T C -0.489 174.153 174.700 -0.096 0.000 0.990 168 T CA -0.239 61.844 62.100 -0.027 0.000 0.960 168 T CB 0.817 69.697 68.868 0.018 0.000 0.939 168 T HN 0.460 nan 8.240 nan 0.000 0.439 169 L N 6.079 127.198 121.223 -0.172 0.000 2.401 169 L HA 0.342 4.682 4.340 0.000 0.000 0.263 169 L C -1.641 175.165 176.870 -0.107 0.000 1.004 169 L CA -1.932 52.774 54.840 -0.223 0.000 0.881 169 L CB 2.113 43.938 42.059 -0.390 0.000 1.219 169 L HN 0.404 nan 8.230 nan 0.000 0.441 170 P HA -0.032 nan 4.420 nan 0.000 0.230 170 P C 0.185 177.489 177.300 0.006 0.000 1.168 170 P CA 0.778 63.866 63.100 -0.020 0.000 0.793 170 P CB 0.483 32.170 31.700 -0.021 0.000 0.851 171 D N -1.767 118.661 120.400 0.047 0.000 2.620 171 D HA 0.161 4.801 4.640 0.000 0.000 0.260 171 D C 0.074 176.411 176.300 0.061 0.000 1.367 171 D CA -0.199 53.844 54.000 0.072 0.000 0.805 171 D CB -0.194 40.699 40.800 0.155 0.000 1.096 171 D HN -0.005 nan 8.370 nan 0.000 0.488 172 E N 0.576 120.787 120.200 0.018 0.000 2.330 172 E HA 0.286 4.636 4.350 0.000 0.000 0.256 172 E C 1.245 177.814 176.600 -0.052 0.000 1.146 172 E CA -0.663 55.734 56.400 -0.004 0.000 0.945 172 E CB 1.724 31.425 29.700 0.002 0.000 1.182 172 E HN -0.112 nan 8.360 nan 0.000 0.480 173 K N 0.028 120.359 120.400 -0.114 0.000 2.020 173 K HA -0.125 4.195 4.320 0.000 0.000 0.212 173 K C -0.283 176.071 176.600 -0.410 0.000 1.050 173 K CA 1.415 57.521 56.287 -0.301 0.000 0.929 173 K CB -0.022 32.207 32.500 -0.451 0.000 0.714 173 K HN 0.378 nan 8.250 nan 0.000 0.443 174 Y N 1.419 121.721 120.300 0.003 0.000 2.342 174 Y HA 0.275 4.825 4.550 0.000 0.000 0.338 174 Y C -0.280 175.569 175.900 -0.085 0.000 0.965 174 Y CA -0.794 57.289 58.100 -0.029 0.000 1.159 174 Y CB 1.561 40.014 38.460 -0.012 0.000 1.157 174 Y HN 0.055 nan 8.280 nan 0.000 0.486 175 Q N 3.155 122.973 119.800 0.031 0.000 2.205 175 Q HA 0.770 5.110 4.340 0.000 0.000 0.249 175 Q C -1.140 174.782 176.000 -0.130 0.000 0.948 175 Q CA -0.953 54.813 55.803 -0.062 0.000 0.895 175 Q CB 2.307 31.019 28.738 -0.043 0.000 1.249 175 Q HN 0.591 nan 8.270 nan 0.000 0.458 176 L N 0.744 121.859 121.223 -0.180 0.000 2.422 176 L HA 0.403 4.743 4.340 0.000 0.000 0.264 176 L C -1.156 175.640 176.870 -0.124 0.000 0.984 176 L CA -0.796 53.916 54.840 -0.213 0.000 0.819 176 L CB 2.241 44.083 42.059 -0.363 0.000 1.330 176 L HN 0.590 nan 8.230 nan 0.000 0.410 177 D N 2.879 123.232 120.400 -0.078 0.000 2.432 177 D HA 0.490 5.130 4.640 0.000 0.000 0.265 177 D C 0.383 176.687 176.300 0.007 0.000 1.160 177 D CA 0.059 54.039 54.000 -0.033 0.000 0.911 177 D CB 1.063 41.848 40.800 -0.024 0.000 1.052 177 D HN 0.711 nan 8.370 nan 0.000 0.508 178 A N 2.168 125.007 122.820 0.031 0.000 2.791 178 A HA -0.028 4.292 4.320 0.000 0.000 0.292 178 A C 0.773 178.474 177.584 0.195 0.000 1.487 178 A CA 0.749 52.858 52.037 0.121 0.000 0.760 178 A CB -2.087 16.954 19.000 0.069 0.000 1.031 178 A HN 0.938 nan 8.150 nan 0.000 0.503 179 A N -0.472 122.410 122.820 0.103 0.000 2.477 179 A HA 0.515 4.835 4.320 0.000 0.000 0.246 179 A C -0.178 177.511 177.584 0.175 0.000 1.078 179 A CA 0.467 52.573 52.037 0.114 0.000 0.770 179 A CB 0.104 19.099 19.000 -0.008 0.000 1.011 179 A HN 1.593 nan 8.150 nan 0.000 0.494 180 Y N 3.751 124.070 120.300 0.032 0.000 2.342 180 Y HA 0.454 5.004 4.550 0.000 0.000 0.334 180 Y C -0.069 175.774 175.900 -0.095 0.000 1.067 180 Y CA -1.124 56.909 58.100 -0.112 0.000 1.128 180 Y CB 1.162 39.523 38.460 -0.164 0.000 1.200 180 Y HN 0.778 nan 8.280 nan 0.000 0.464 181 N N 3.841 122.016 118.700 -0.876 0.000 2.284 181 N HA 0.466 5.206 4.740 0.000 0.000 0.300 181 N C -0.845 173.944 175.510 -1.202 0.000 1.047 181 N CA -0.375 52.184 53.050 -0.818 0.000 0.821 181 N CB 2.090 40.287 38.487 -0.483 0.000 1.337 181 N HN 0.695 nan 8.380 nan 0.000 0.482 182 A N 1.051 123.260 122.820 -1.019 0.000 2.348 182 A HA 0.274 4.594 4.320 0.000 0.000 0.224 182 A C -0.701 176.686 177.584 -0.328 0.000 1.227 182 A CA 0.130 51.836 52.037 -0.550 0.000 0.885 182 A CB -0.438 18.491 19.000 -0.119 0.000 0.933 182 A HN 0.787 nan 8.150 nan 0.000 0.506 183 Y N -5.193 114.997 120.300 -0.183 0.000 2.713 183 Y HA 0.617 5.167 4.550 0.000 0.000 0.335 183 Y C -3.380 172.431 175.900 -0.149 0.000 1.222 183 Y CA -3.233 54.780 58.100 -0.145 0.000 1.061 183 Y CB -0.088 38.305 38.460 -0.111 0.000 1.314 183 Y HN -0.186 nan 8.280 nan 0.000 0.453 184 P HA 0.251 nan 4.420 nan 0.000 0.264 184 P C -0.870 176.465 177.300 0.059 0.000 1.193 184 P CA 0.726 63.842 63.100 0.027 0.000 0.763 184 P CB 0.403 32.120 31.700 0.028 0.000 0.810 185 I N 1.247 121.785 120.570 -0.053 0.000 2.619 185 I HA 0.261 4.431 4.170 0.000 0.000 0.292 185 I C -0.174 175.828 176.117 -0.191 0.000 1.100 185 I CA -0.701 60.484 61.300 -0.191 0.000 1.043 185 I CB 2.383 40.117 38.000 -0.443 0.000 1.239 185 I HN 0.148 nan 8.210 nan 0.000 0.420 186 S N 5.223 120.790 115.700 -0.222 0.000 2.532 186 S HA 0.369 4.839 4.470 0.000 0.000 0.318 186 S C -1.188 173.324 174.600 -0.146 0.000 1.083 186 S CA -0.497 57.638 58.200 -0.108 0.000 1.131 186 S CB 0.105 63.273 63.200 -0.053 0.000 0.973 186 S HN 0.458 nan 8.310 nan 0.000 0.468 187 W N 4.979 126.282 121.300 0.005 0.000 1.836 187 W HA 0.485 5.145 4.660 0.000 0.000 0.449 187 W C 0.894 177.410 176.519 -0.005 0.000 0.787 187 W CA -0.676 56.673 57.345 0.008 0.000 1.729 187 W CB -0.259 29.231 29.460 0.050 0.000 1.802 187 W HN 0.770 nan 8.180 nan 0.000 0.257 188 A N 1.551 124.444 122.820 0.121 0.000 2.346 188 A HA 0.435 4.755 4.320 0.000 0.000 0.252 188 A C 1.170 178.796 177.584 0.070 0.000 1.089 188 A CA 0.080 52.146 52.037 0.049 0.000 0.797 188 A CB 0.144 19.125 19.000 -0.032 0.000 1.047 188 A HN 0.665 nan 8.150 nan 0.000 0.494 189 S N -0.000 115.724 115.700 0.040 0.000 3.682 189 S HA -0.143 4.327 4.470 0.000 0.000 0.354 189 S C 0.266 175.035 174.600 0.282 0.000 1.034 189 S CA 0.873 59.139 58.200 0.110 0.000 1.084 189 S CB -1.815 61.398 63.200 0.021 0.000 0.903 189 S HN 0.937 nan 8.310 nan 0.000 0.470 190 N N 1.385 120.241 118.700 0.260 0.000 2.476 190 N HA 0.517 5.257 4.740 0.000 0.000 0.287 190 N C -0.134 175.494 175.510 0.196 0.000 1.262 190 N CA -0.116 53.132 53.050 0.329 0.000 0.980 190 N CB 0.815 39.455 38.487 0.255 0.000 1.163 190 N HN 0.543 nan 8.380 nan 0.000 0.592 191 E N -0.519 119.732 120.200 0.084 0.000 2.372 191 E HA 0.239 4.589 4.350 0.000 0.000 0.279 191 E C -1.112 175.493 176.600 0.009 0.000 0.946 191 E CA -0.533 55.898 56.400 0.052 0.000 0.769 191 E CB 1.485 31.220 29.700 0.058 0.000 1.230 191 E HN 0.322 nan 8.360 nan 0.000 0.442 192 F N 1.172 121.139 119.950 0.029 0.000 2.506 192 F HA 0.118 4.645 4.527 0.000 0.000 0.351 192 F C 1.084 176.889 175.800 0.008 0.000 1.136 192 F CA 0.491 58.512 58.000 0.034 0.000 1.298 192 F CB 1.146 40.158 39.000 0.020 0.000 1.145 192 F HN 0.143 nan 8.300 nan 0.000 0.593 193 S N 2.302 118.137 115.700 0.225 0.000 2.520 193 S HA 0.618 5.088 4.470 0.000 0.000 0.324 193 S C 0.136 174.820 174.600 0.139 0.000 1.069 193 S CA 0.277 58.549 58.200 0.120 0.000 1.121 193 S CB -0.237 63.006 63.200 0.071 0.000 0.971 193 S HN 1.224 nan 8.310 nan 0.000 0.463 194 G N 4.935 113.792 108.800 0.094 0.000 2.499 194 G HA2 -0.255 3.705 3.960 0.000 0.000 0.232 194 G HA3 -0.255 3.705 3.960 0.000 0.000 0.232 194 G C 0.250 175.162 174.900 0.019 0.000 1.251 194 G CA 0.201 45.334 45.100 0.055 0.000 0.917 194 G HN 0.672 nan 8.290 nan 0.000 0.580 195 N N -0.140 118.541 118.700 -0.032 0.000 2.184 195 N HA 0.343 5.083 4.740 0.000 0.000 0.206 195 N C 0.210 175.579 175.510 -0.236 0.000 1.151 195 N CA 1.275 54.225 53.050 -0.167 0.000 0.878 195 N CB 0.701 39.113 38.487 -0.125 0.000 1.014 195 N HN 0.694 nan 8.380 nan 0.000 0.512 196 T N -1.109 113.436 114.554 -0.014 0.000 2.906 196 T HA 0.757 5.108 4.350 0.000 0.000 0.295 196 T C -0.483 174.416 174.700 0.331 0.000 1.061 196 T CA -0.769 61.378 62.100 0.078 0.000 1.000 196 T CB 1.902 70.764 68.868 -0.010 0.000 1.103 196 T HN 0.076 nan 8.240 nan 0.000 0.486 197 G N 1.110 110.136 108.800 0.376 0.000 2.682 197 G HA2 0.632 4.592 3.960 0.000 0.000 0.300 197 G HA3 0.632 4.592 3.960 0.000 0.000 0.300 197 G C -1.536 173.395 174.900 0.050 0.000 1.391 197 G CA -0.556 44.703 45.100 0.265 0.000 0.990 197 G HN 0.682 nan 8.290 nan 0.000 0.501 198 H N 0.172 119.359 119.070 0.194 0.000 2.616 198 H HA 0.720 5.276 4.556 0.000 0.000 0.353 198 H C -0.776 174.636 175.328 0.139 0.000 1.170 198 H CA -0.169 55.928 56.048 0.081 0.000 1.212 198 H CB 2.321 32.084 29.762 0.001 0.000 1.653 198 H HN 0.609 nan 8.280 nan 0.000 0.537 199 F N -1.023 118.984 119.950 0.096 0.000 2.744 199 F HA 0.498 5.025 4.527 0.000 0.000 0.311 199 F C -1.378 174.492 175.800 0.118 0.000 1.144 199 F CA -0.982 57.000 58.000 -0.029 0.000 0.938 199 F CB 1.354 40.198 39.000 -0.260 0.000 1.292 199 F HN 0.476 nan 8.300 nan 0.000 0.444 200 S N 1.444 117.333 115.700 0.316 0.000 2.537 200 S HA 0.909 5.379 4.470 0.000 0.000 0.270 200 S C -1.500 173.382 174.600 0.470 0.000 1.142 200 S CA -0.700 57.684 58.200 0.306 0.000 0.870 200 S CB 2.206 65.445 63.200 0.065 0.000 1.112 200 S HN 1.665 nan 8.310 nan 0.000 0.466 201 F N -0.283 119.786 119.950 0.198 0.000 2.654 201 F HA 0.727 5.254 4.527 0.000 0.000 0.308 201 F C -0.139 175.767 175.800 0.177 0.000 1.108 201 F CA -1.141 56.972 58.000 0.188 0.000 0.957 201 F CB 0.709 39.836 39.000 0.210 0.000 1.309 201 F HN 0.530 nan 8.300 nan 0.000 0.446 202 D N 0.534 121.064 120.400 0.216 0.000 2.360 202 D HA 0.548 5.189 4.640 0.000 0.000 0.210 202 D C 0.213 176.588 176.300 0.124 0.000 1.047 202 D CA 0.637 54.699 54.000 0.103 0.000 0.854 202 D CB 0.646 41.547 40.800 0.168 0.000 0.936 202 D HN 0.876 nan 8.370 nan 0.000 0.514 203 A N -1.079 121.893 122.820 0.254 0.000 2.586 203 A HA 0.697 5.017 4.320 0.000 0.000 0.290 203 A C 0.563 178.352 177.584 0.340 0.000 1.086 203 A CA -0.209 51.966 52.037 0.230 0.000 0.665 203 A CB 0.810 19.921 19.000 0.185 0.000 1.279 203 A HN 0.759 nan 8.150 nan 0.000 0.423 204 G N -1.549 107.392 108.800 0.235 0.000 2.552 204 G HA2 0.203 4.163 3.960 0.000 0.000 0.265 204 G HA3 0.203 4.163 3.960 0.000 0.000 0.265 204 G C -0.269 174.827 174.900 0.326 0.000 1.234 204 G CA 0.104 45.336 45.100 0.219 0.000 0.944 204 G HN 1.990 nan 8.290 nan 0.000 0.568 205 V N 0.837 120.903 119.914 0.254 0.000 2.638 205 V HA 0.681 4.801 4.120 0.000 0.000 0.306 205 V C 0.139 176.325 176.094 0.152 0.000 1.052 205 V CA -0.725 61.740 62.300 0.275 0.000 0.885 205 V CB 1.760 33.696 31.823 0.187 0.000 0.999 205 V HN 0.858 nan 8.190 nan 0.000 0.424 206 L N 4.069 125.337 121.223 0.076 0.000 2.313 206 L HA 0.865 5.205 4.340 0.000 0.000 0.283 206 L C 0.043 177.004 176.870 0.152 0.000 1.013 206 L CA -0.359 54.410 54.840 -0.118 0.000 0.816 206 L CB 1.645 43.238 42.059 -0.777 0.000 1.236 206 L HN 0.833 nan 8.230 nan 0.000 0.419 207 A N 5.013 127.911 122.820 0.129 0.000 2.312 207 A HA 0.712 5.032 4.320 0.000 0.000 0.326 207 A C -0.972 176.567 177.584 -0.075 0.000 1.172 207 A CA -0.448 51.614 52.037 0.042 0.000 0.821 207 A CB 1.539 20.603 19.000 0.106 0.000 1.166 207 A HN 0.473 nan 8.150 nan 0.000 0.493 208 V N 3.616 123.435 119.914 -0.158 0.000 2.483 208 V HA 0.408 4.528 4.120 0.000 0.000 0.297 208 V C -0.547 175.390 176.094 -0.262 0.000 1.027 208 V CA -0.123 62.019 62.300 -0.264 0.000 0.855 208 V CB 1.318 33.031 31.823 -0.183 0.000 0.995 208 V HN 0.743 nan 8.190 nan 0.000 0.424 209 I N 4.312 124.713 120.570 -0.282 0.000 2.433 209 I HA 0.486 4.656 4.170 0.000 0.000 0.292 209 I C -0.295 175.738 176.117 -0.140 0.000 1.001 209 I CA -0.524 60.664 61.300 -0.186 0.000 1.119 209 I CB 1.918 39.837 38.000 -0.135 0.000 1.289 209 I HN 0.513 nan 8.210 nan 0.000 0.438 210 Q N 5.108 124.868 119.800 -0.067 0.000 2.333 210 Q HA 0.519 4.859 4.340 0.000 0.000 0.265 210 Q C -0.769 175.250 176.000 0.031 0.000 0.989 210 Q CA -0.529 55.281 55.803 0.011 0.000 0.842 210 Q CB 2.516 31.285 28.738 0.053 0.000 1.262 210 Q HN 0.844 nan 8.270 nan 0.000 0.451 211 S N 2.359 118.118 115.700 0.098 0.000 2.704 211 S HA 0.874 5.344 4.470 0.000 0.000 0.296 211 S C -0.699 174.030 174.600 0.215 0.000 1.138 211 S CA -1.003 57.275 58.200 0.130 0.000 0.875 211 S CB 2.404 65.673 63.200 0.115 0.000 1.151 211 S HN 0.748 nan 8.310 nan 0.000 0.500 212 R N -0.238 120.378 120.500 0.194 0.000 2.831 212 R HA 0.658 4.998 4.340 0.000 0.000 0.266 212 R C -1.770 174.658 176.300 0.212 0.000 1.051 212 R CA -0.899 55.312 56.100 0.184 0.000 0.943 212 R CB 0.485 30.821 30.300 0.060 0.000 1.228 212 R HN 0.511 nan 8.270 nan 0.000 0.467 213 D N 0.291 120.814 120.400 0.205 0.000 2.348 213 D HA 0.315 4.955 4.640 0.000 0.000 0.249 213 D C 0.260 176.610 176.300 0.084 0.000 1.110 213 D CA 1.294 55.387 54.000 0.153 0.000 0.967 213 D CB 0.690 41.590 40.800 0.166 0.000 1.139 213 D HN 0.833 nan 8.370 nan 0.000 0.466 214 D N 0.000 120.437 120.400 0.061 0.000 6.856 214 D HA 0.000 4.640 4.640 0.000 0.000 0.175 214 D CA 0.000 54.024 54.000 0.040 0.000 0.868 214 D CB 0.000 40.821 40.800 0.035 0.000 0.688 214 D HN 0.000 nan 8.370 nan 0.000 0.683