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 1wb0_1_A DATA FIRST_RESID 22 DATA SEQUENCE AKLVcYFTNW AQYRQGEARF LPKDLDPSLc THLIYAFAGM TNHQLSTTEW DATA SEQUENCE NDETLYQEFN GLKKMNPKLK TLLAIGGWNF GTQKFTDMVA TANNRQTFVN DATA SEQUENCE SAIRFLRKYS FDGLDLDWEY PGSQGSPAVD KERFTTLVQD LANAFQQEAQ DATA SEQUENCE TSGKERLLLS AAVPAGQTYV DAGYEVDKIA QNLDFVNLMA YDFHGSWEKV DATA SEQUENCE TGHNSPLYKR QEESGAAASL NVDAAVQQWL QKGTPASKLI LGMPTYGRSF DATA SEQUENCE TLASSSDTRV GAPATGSGTP GPFTKEGGML AYYEVcSWXX KGATKQRIQD DATA SEQUENCE QKVPYIFRDN QWVGFDDVES FKTKVSYLKQ KGLGGAMVWA LDLDDFAGFS DATA SEQUENCE cNQGRYPLIQ TLRQELS 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 22 A HA 0.000 nan 4.320 nan 0.000 0.244 22 A C 0.000 177.554 177.584 -0.050 0.000 1.274 22 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 22 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 23 K N 0.020 120.360 120.400 -0.099 0.000 2.118 23 K HA 0.608 5.002 4.320 0.122 0.000 0.267 23 K C -1.179 175.362 176.600 -0.100 0.000 0.991 23 K CA -0.613 55.593 56.287 -0.134 0.000 0.916 23 K CB 1.593 33.854 32.500 -0.399 0.000 1.041 23 K HN 0.490 nan 8.250 nan 0.000 0.455 24 L N 3.148 124.343 121.223 -0.045 0.000 2.388 24 L HA 0.274 4.688 4.340 0.122 0.000 0.267 24 L C -1.441 175.421 176.870 -0.014 0.000 0.995 24 L CA -0.603 54.218 54.840 -0.031 0.000 0.864 24 L CB 1.503 43.552 42.059 -0.016 0.000 1.216 24 L HN 0.295 nan 8.230 nan 0.000 0.430 25 V N 4.402 124.292 119.914 -0.041 0.000 2.364 25 V HA 0.423 4.616 4.120 0.122 0.000 0.272 25 V C -0.167 175.931 176.094 0.006 0.000 1.036 25 V CA -0.316 61.969 62.300 -0.026 0.000 0.880 25 V CB 1.036 32.823 31.823 -0.061 0.000 0.991 25 V HN 0.848 nan 8.190 nan 0.000 0.460 26 c N 5.167 123.759 118.600 -0.012 0.000 2.379 26 c HA 0.595 5.238 4.570 0.122 0.000 0.323 26 c C -0.304 173.766 174.090 -0.033 0.000 1.262 26 c CA -1.222 55.115 56.329 0.013 0.000 1.581 26 c CB 0.559 43.074 42.510 0.009 0.000 2.221 26 c HN 0.747 nan 8.230 nan 0.000 0.497 27 Y N 1.743 122.068 120.300 0.043 0.000 2.316 27 Y HA 0.464 5.083 4.550 0.115 0.000 0.331 27 Y C 0.064 175.797 175.900 -0.278 0.000 1.083 27 Y CA -0.108 57.950 58.100 -0.070 0.000 1.206 27 Y CB 0.594 38.958 38.460 -0.160 0.000 1.195 27 Y HN 0.698 nan 8.280 nan 0.000 0.497 28 F N 3.545 123.360 119.950 -0.225 0.000 2.450 28 F HA 0.597 5.195 4.527 0.118 0.000 0.332 28 F C -0.214 175.129 175.800 -0.761 0.000 1.093 28 F CA -0.663 57.055 58.000 -0.471 0.000 1.003 28 F CB 1.173 40.080 39.000 -0.156 0.000 1.151 28 F HN 0.464 nan 8.300 nan 0.000 0.474 29 T N 2.017 115.515 114.554 -1.760 0.000 2.829 29 T HA 0.240 4.663 4.350 0.122 0.000 0.280 29 T C 0.219 173.826 174.700 -1.822 0.000 0.999 29 T CA -0.870 60.159 62.100 -1.786 0.000 0.983 29 T CB 1.220 68.674 68.868 -2.357 0.000 0.968 29 T HN 0.681 nan 8.240 nan 0.000 0.446 30 N N 1.111 119.220 118.700 -0.986 0.000 2.449 30 N HA 0.027 4.840 4.740 0.122 0.000 0.191 30 N C 0.657 176.086 175.510 -0.135 0.000 1.161 30 N CA -0.490 52.282 53.050 -0.465 0.000 0.863 30 N CB -0.462 38.031 38.487 0.009 0.000 0.980 30 N HN 0.981 nan 8.380 nan 0.000 0.458 31 W N -2.507 118.669 121.300 -0.207 0.000 2.998 31 W HA 0.654 5.384 4.660 0.116 0.000 0.336 31 W C 1.283 177.763 176.519 -0.065 0.000 1.112 31 W CA -0.221 57.146 57.345 0.037 0.000 1.682 31 W CB -0.097 29.491 29.460 0.214 0.000 1.065 31 W HN 0.056 nan 8.180 nan 0.000 0.570 32 A N 1.945 124.395 122.820 -0.618 0.000 2.067 32 A HA -0.222 4.171 4.320 0.122 0.000 0.219 32 A C 2.103 179.569 177.584 -0.198 0.000 1.158 32 A CA 1.636 53.418 52.037 -0.426 0.000 0.661 32 A CB -0.699 17.884 19.000 -0.695 0.000 0.801 32 A HN 0.642 nan 8.150 nan 0.000 0.452 33 Q N -1.896 117.713 119.800 -0.319 0.000 2.437 33 Q HA -0.141 4.272 4.340 0.122 0.000 0.210 33 Q C 0.779 176.648 176.000 -0.219 0.000 0.972 33 Q CA 1.370 57.002 55.803 -0.286 0.000 0.903 33 Q CB -0.512 27.964 28.738 -0.436 0.000 0.967 33 Q HN 0.705 nan 8.270 nan 0.000 0.486 34 Y N 0.787 121.163 120.300 0.128 0.000 2.457 34 Y HA 0.295 4.918 4.550 0.121 0.000 0.263 34 Y C 0.567 176.566 175.900 0.165 0.000 1.164 34 Y CA -0.618 57.581 58.100 0.164 0.000 1.274 34 Y CB 0.301 38.882 38.460 0.202 0.000 1.097 34 Y HN -0.020 nan 8.280 nan 0.000 0.523 35 R N 1.001 121.664 120.500 0.272 0.000 2.615 35 R HA 0.216 4.630 4.340 0.122 0.000 0.270 35 R C -0.048 176.393 176.300 0.236 0.000 1.081 35 R CA -0.361 55.904 56.100 0.275 0.000 1.154 35 R CB 0.520 30.989 30.300 0.282 0.000 1.063 35 R HN 0.244 nan 8.270 nan 0.000 0.519 36 Q N -0.022 119.945 119.800 0.279 0.000 2.260 36 Q HA 0.293 4.706 4.340 0.122 0.000 0.242 36 Q C 0.768 176.905 176.000 0.228 0.000 0.932 36 Q CA 0.018 55.961 55.803 0.234 0.000 0.891 36 Q CB 1.492 30.357 28.738 0.211 0.000 1.222 36 Q HN 0.833 nan 8.270 nan 0.000 0.453 37 G N 1.616 110.486 108.800 0.116 0.000 2.634 37 G HA2 -0.417 3.617 3.960 0.122 0.000 0.309 37 G HA3 -0.417 3.617 3.960 0.122 0.000 0.309 37 G C 0.594 175.369 174.900 -0.209 0.000 1.265 37 G CA 0.628 45.732 45.100 0.008 0.000 0.998 37 G HN 0.821 nan 8.290 nan 0.000 0.551 38 E N 0.847 120.731 120.200 -0.526 0.000 2.265 38 E HA 0.045 4.468 4.350 0.122 0.000 0.196 38 E C 2.723 178.723 176.600 -0.999 0.000 0.996 38 E CA 1.093 56.883 56.400 -1.016 0.000 0.832 38 E CB -0.225 28.268 29.700 -2.013 0.000 0.756 38 E HN 0.726 nan 8.360 nan 0.000 0.491 39 A N 1.699 124.020 122.820 -0.832 0.000 2.119 39 A HA -0.068 4.325 4.320 0.122 0.000 0.216 39 A C 1.450 179.107 177.584 0.121 0.000 1.152 39 A CA -0.076 51.726 52.037 -0.392 0.000 0.708 39 A CB -0.282 18.590 19.000 -0.215 0.000 0.805 39 A HN 0.020 nan 8.150 nan 0.000 0.460 40 R N -0.498 120.041 120.500 0.064 0.000 2.484 40 R HA 0.223 4.637 4.340 0.122 0.000 0.293 40 R C -1.357 175.007 176.300 0.107 0.000 1.023 40 R CA 0.086 56.242 56.100 0.094 0.000 1.037 40 R CB -0.071 30.255 30.300 0.044 0.000 0.951 40 R HN 0.292 nan 8.270 nan 0.000 0.418 41 F N 6.177 126.010 119.950 -0.195 0.000 2.449 41 F HA 0.415 5.015 4.527 0.123 0.000 0.342 41 F C -1.310 174.357 175.800 -0.221 0.000 1.127 41 F CA -0.796 56.958 58.000 -0.411 0.000 0.975 41 F CB 0.870 39.404 39.000 -0.777 0.000 1.146 41 F HN 0.324 nan 8.300 nan 0.000 0.444 42 L N 7.241 128.269 121.223 -0.325 0.000 2.333 42 L HA 0.548 4.961 4.340 0.122 0.000 0.263 42 L C -1.889 174.935 176.870 -0.076 0.000 1.014 42 L CA -1.924 52.888 54.840 -0.046 0.000 0.820 42 L CB 1.601 43.611 42.059 -0.082 0.000 1.352 42 L HN 0.335 nan 8.230 nan 0.000 0.421 43 P HA -0.222 nan 4.420 nan 0.000 0.219 43 P C 1.001 178.271 177.300 -0.051 0.000 1.144 43 P CA 1.300 64.433 63.100 0.055 0.000 0.806 43 P CB 0.043 31.751 31.700 0.013 0.000 0.771 44 K N -0.878 119.461 120.400 -0.100 0.000 2.362 44 K HA -0.115 4.278 4.320 0.122 0.000 0.200 44 K C 0.934 177.447 176.600 -0.145 0.000 1.046 44 K CA 1.419 57.645 56.287 -0.102 0.000 0.952 44 K CB -0.495 31.952 32.500 -0.089 0.000 0.753 44 K HN 0.107 nan 8.250 nan 0.000 0.466 45 D N 0.996 121.199 120.400 -0.328 0.000 2.339 45 D HA 0.088 4.802 4.640 0.122 0.000 0.217 45 D C 0.161 176.412 176.300 -0.082 0.000 1.050 45 D CA 0.187 53.958 54.000 -0.380 0.000 0.856 45 D CB 0.227 40.407 40.800 -1.034 0.000 0.922 45 D HN 0.224 nan 8.370 nan 0.000 0.518 46 L N 1.313 122.546 121.223 0.017 0.000 2.349 46 L HA 0.148 4.561 4.340 0.122 0.000 0.275 46 L C 0.484 177.407 176.870 0.089 0.000 1.115 46 L CA -0.323 54.623 54.840 0.176 0.000 0.820 46 L CB 1.045 43.161 42.059 0.095 0.000 1.135 46 L HN -0.227 nan 8.230 nan 0.000 0.445 47 D N 4.713 125.156 120.400 0.071 0.000 2.329 47 D HA 0.229 4.942 4.640 0.122 0.000 0.232 47 D C -1.806 174.450 176.300 -0.074 0.000 1.088 47 D CA -1.972 52.032 54.000 0.007 0.000 0.835 47 D CB 2.043 42.834 40.800 -0.016 0.000 1.078 47 D HN 0.188 nan 8.370 nan 0.000 0.495 48 P HA -0.087 nan 4.420 nan 0.000 0.219 48 P C 0.828 178.063 177.300 -0.107 0.000 1.146 48 P CA 0.894 63.928 63.100 -0.111 0.000 0.808 48 P CB 0.285 31.928 31.700 -0.095 0.000 0.779 49 S N -2.691 112.960 115.700 -0.083 0.000 2.554 49 S HA 0.139 4.682 4.470 0.122 0.000 0.226 49 S C 1.432 175.986 174.600 -0.077 0.000 0.980 49 S CA -0.390 57.766 58.200 -0.074 0.000 0.939 49 S CB -0.856 62.313 63.200 -0.051 0.000 0.832 49 S HN -0.061 nan 8.310 nan 0.000 0.486 50 L N 1.884 123.043 121.223 -0.107 0.000 2.005 50 L HA 0.282 4.695 4.340 0.122 0.000 0.207 50 L C 0.679 177.486 176.870 -0.106 0.000 1.072 50 L CA 1.324 56.085 54.840 -0.133 0.000 0.744 50 L CB -0.483 41.413 42.059 -0.271 0.000 0.895 50 L HN 0.478 nan 8.230 nan 0.000 0.433 51 c N -1.809 116.726 118.600 -0.109 0.000 2.486 51 c HA 0.499 5.142 4.570 0.122 0.000 0.348 51 c C 1.911 175.963 174.090 -0.062 0.000 1.203 51 c CA -0.000 56.288 56.329 -0.068 0.000 1.911 51 c CB 1.361 43.835 42.510 -0.060 0.000 2.340 51 c HN 0.576 nan 8.230 nan 0.000 0.511 52 T N -2.197 112.350 114.554 -0.012 0.000 3.044 52 T HA 0.088 4.511 4.350 0.122 0.000 0.255 52 T C 0.123 174.733 174.700 -0.150 0.000 1.073 52 T CA 0.997 63.075 62.100 -0.037 0.000 1.125 52 T CB -0.213 68.703 68.868 0.078 0.000 0.908 52 T HN 0.780 nan 8.240 nan 0.000 0.480 53 H N -0.100 118.917 119.070 -0.087 0.000 2.782 53 H HA 0.665 5.292 4.556 0.118 0.000 0.347 53 H C -1.172 174.137 175.328 -0.032 0.000 1.038 53 H CA -0.802 55.219 56.048 -0.044 0.000 1.255 53 H CB 1.476 31.213 29.762 -0.040 0.000 1.623 53 H HN 0.134 nan 8.280 nan 0.000 0.525 54 L N 4.357 125.630 121.223 0.084 0.000 2.322 54 L HA 0.529 4.943 4.340 0.122 0.000 0.281 54 L C -0.478 176.596 176.870 0.340 0.000 1.014 54 L CA -0.547 54.355 54.840 0.103 0.000 0.815 54 L CB 1.461 43.409 42.059 -0.185 0.000 1.247 54 L HN 0.490 nan 8.230 nan 0.000 0.421 55 I N 2.755 123.492 120.570 0.279 0.000 2.406 55 I HA 0.232 4.476 4.170 0.122 0.000 0.290 55 I C -0.939 175.390 176.117 0.352 0.000 0.999 55 I CA -0.684 60.768 61.300 0.253 0.000 1.124 55 I CB 1.902 39.794 38.000 -0.179 0.000 1.289 55 I HN 0.483 nan 8.210 nan 0.000 0.441 56 Y N 5.987 126.372 120.300 0.143 0.000 2.452 56 Y HA 0.555 5.177 4.550 0.121 0.000 0.348 56 Y C 0.174 176.082 175.900 0.013 0.000 0.985 56 Y CA -0.541 57.511 58.100 -0.078 0.000 1.214 56 Y CB 0.865 39.096 38.460 -0.382 0.000 1.136 56 Y HN 0.637 nan 8.280 nan 0.000 0.523 57 A N 7.036 129.775 122.820 -0.135 0.000 2.271 57 A HA 0.724 5.117 4.320 0.122 0.000 0.317 57 A C -1.625 175.822 177.584 -0.228 0.000 1.245 57 A CA -0.278 51.438 52.037 -0.535 0.000 0.857 57 A CB 0.087 18.356 19.000 -1.218 0.000 1.175 57 A HN 0.684 nan 8.150 nan 0.000 0.512 58 F N 0.533 120.748 119.950 0.442 0.000 2.643 58 F HA 0.713 5.308 4.527 0.113 0.000 0.314 58 F C 0.480 176.440 175.800 0.267 0.000 1.096 58 F CA -0.332 57.875 58.000 0.346 0.000 0.953 58 F CB 2.080 41.226 39.000 0.243 0.000 1.345 58 F HN 0.734 nan 8.300 nan 0.000 0.468 59 A N 0.223 123.248 122.820 0.342 0.000 2.281 59 A HA 0.924 5.317 4.320 0.122 0.000 0.329 59 A C -0.041 177.470 177.584 -0.122 0.000 1.122 59 A CA 0.086 52.189 52.037 0.111 0.000 0.850 59 A CB 0.901 19.883 19.000 -0.030 0.000 1.207 59 A HN 1.001 nan 8.150 nan 0.000 0.495 60 G N -0.857 107.836 108.800 -0.178 0.000 3.257 60 G HA2 0.641 4.674 3.960 0.122 0.000 0.205 60 G HA3 0.641 4.674 3.960 0.122 0.000 0.205 60 G C -0.866 173.909 174.900 -0.208 0.000 1.234 60 G CA -0.696 44.187 45.100 -0.361 0.000 0.918 60 G HN 0.651 nan 8.290 nan 0.000 0.602 61 M N -0.187 119.411 119.600 -0.003 0.000 2.470 61 M HA 0.489 5.042 4.480 0.122 0.000 0.285 61 M C -1.552 174.755 176.300 0.012 0.000 1.213 61 M CA -0.460 54.842 55.300 0.003 0.000 0.901 61 M CB 3.038 35.629 32.600 -0.015 0.000 1.718 61 M HN 0.395 nan 8.290 nan 0.000 0.469 62 T N 1.118 115.664 114.554 -0.012 0.000 2.937 62 T HA 0.370 4.794 4.350 0.122 0.000 0.297 62 T C -0.347 174.297 174.700 -0.093 0.000 0.991 62 T CA -0.647 61.426 62.100 -0.045 0.000 0.990 62 T CB 0.701 69.567 68.868 -0.003 0.000 0.991 62 T HN 0.924 nan 8.240 nan 0.000 0.440 63 N N 2.628 121.193 118.700 -0.225 0.000 2.740 63 N HA -0.205 4.608 4.740 0.122 0.000 0.248 63 N C -0.258 175.037 175.510 -0.358 0.000 1.062 63 N CA 0.569 53.393 53.050 -0.377 0.000 0.704 63 N CB -1.371 37.022 38.487 -0.157 0.000 0.968 63 N HN 1.017 nan 8.380 nan 0.000 0.547 64 H N -3.332 115.754 119.070 0.026 0.000 3.080 64 H HA -0.213 4.413 4.556 0.116 0.000 0.254 64 H C -0.301 175.143 175.328 0.194 0.000 1.179 64 H CA 1.240 57.334 56.048 0.077 0.000 1.144 64 H CB -1.301 28.501 29.762 0.068 0.000 1.261 64 H HN 0.540 nan 8.280 nan 0.000 0.333 65 Q N 0.435 120.340 119.800 0.176 0.000 2.342 65 Q HA 0.433 4.846 4.340 0.122 0.000 0.267 65 Q C -0.325 175.706 176.000 0.050 0.000 1.038 65 Q CA -1.407 54.469 55.803 0.122 0.000 0.832 65 Q CB 2.537 31.316 28.738 0.068 0.000 1.323 65 Q HN 0.076 nan 8.270 nan 0.000 0.448 66 L N 2.406 123.570 121.223 -0.098 0.000 2.525 66 L HA 0.092 4.505 4.340 0.122 0.000 0.278 66 L C -0.451 176.117 176.870 -0.503 0.000 1.218 66 L CA 1.132 55.766 54.840 -0.343 0.000 0.878 66 L CB 0.305 41.959 42.059 -0.675 0.000 1.127 66 L HN 0.808 nan 8.230 nan 0.000 0.492 67 S N 1.202 116.671 115.700 -0.385 0.000 2.638 67 S HA 0.734 5.277 4.470 0.122 0.000 0.274 67 S C -0.346 174.266 174.600 0.019 0.000 1.157 67 S CA -0.363 57.772 58.200 -0.108 0.000 0.826 67 S CB 1.127 64.348 63.200 0.035 0.000 1.139 67 S HN 0.826 nan 8.310 nan 0.000 0.474 68 T N -1.093 113.584 114.554 0.205 0.000 2.828 68 T HA 0.530 4.953 4.350 0.122 0.000 0.290 68 T C 1.143 175.934 174.700 0.151 0.000 1.019 68 T CA 0.268 62.484 62.100 0.194 0.000 1.031 68 T CB 0.757 69.684 68.868 0.098 0.000 1.001 68 T HN 1.181 nan 8.240 nan 0.000 0.531 69 T N -3.099 111.564 114.554 0.181 0.000 2.958 69 T HA 0.287 4.710 4.350 0.122 0.000 0.256 69 T C 0.174 175.004 174.700 0.217 0.000 0.983 69 T CA -0.349 61.870 62.100 0.198 0.000 0.924 69 T CB 0.294 69.306 68.868 0.240 0.000 1.136 69 T HN 0.553 nan 8.240 nan 0.000 0.506 70 E N 1.107 121.425 120.200 0.197 0.000 2.256 70 E HA 0.228 4.651 4.350 0.122 0.000 0.267 70 E C 0.481 177.141 176.600 0.099 0.000 0.892 70 E CA -0.858 55.665 56.400 0.205 0.000 0.775 70 E CB 1.199 31.022 29.700 0.205 0.000 1.207 70 E HN 0.428 nan 8.360 nan 0.000 0.420 71 W N 3.941 125.323 121.300 0.137 0.000 2.341 71 W HA -0.166 4.568 4.660 0.124 0.000 0.283 71 W C 0.498 177.049 176.519 0.053 0.000 1.215 71 W CA 1.299 58.696 57.345 0.088 0.000 1.211 71 W CB -0.520 28.995 29.460 0.092 0.000 1.131 71 W HN 0.365 nan 8.180 nan 0.000 0.552 72 N N 0.459 118.600 118.700 -0.930 0.000 2.238 72 N HA -0.048 4.765 4.740 0.122 0.000 0.222 72 N C 0.551 175.763 175.510 -0.497 0.000 1.133 72 N CA 0.175 52.713 53.050 -0.853 0.000 0.854 72 N CB -0.758 36.883 38.487 -1.410 0.000 1.041 72 N HN -0.114 nan 8.380 nan 0.000 0.510 73 D N 1.672 121.822 120.400 -0.416 0.000 2.133 73 D HA -0.174 4.539 4.640 0.122 0.000 0.195 73 D C 1.147 176.859 176.300 -0.981 0.000 0.997 73 D CA 1.353 55.007 54.000 -0.577 0.000 0.840 73 D CB 0.150 40.575 40.800 -0.625 0.000 0.947 73 D HN 0.397 nan 8.370 nan 0.000 0.452 74 E N -0.292 119.438 120.200 -0.783 0.000 2.118 74 E HA -0.118 4.306 4.350 0.122 0.000 0.195 74 E C 2.127 178.537 176.600 -0.317 0.000 0.992 74 E CA 1.300 57.316 56.400 -0.640 0.000 0.804 74 E CB -0.295 29.237 29.700 -0.281 0.000 0.741 74 E HN 0.199 nan 8.360 nan 0.000 0.458 75 T N 0.684 115.088 114.554 -0.250 0.000 2.777 75 T HA -0.048 4.375 4.350 0.122 0.000 0.266 75 T C 1.818 176.454 174.700 -0.108 0.000 1.040 75 T CA 0.786 62.804 62.100 -0.137 0.000 1.141 75 T CB -0.178 68.610 68.868 -0.133 0.000 0.868 75 T HN 0.076 nan 8.240 nan 0.000 0.444 76 L N -0.248 120.889 121.223 -0.143 0.000 2.141 76 L HA -0.077 4.337 4.340 0.122 0.000 0.209 76 L C 2.479 179.399 176.870 0.082 0.000 1.094 76 L CA 1.159 55.998 54.840 -0.002 0.000 0.763 76 L CB -0.663 41.466 42.059 0.116 0.000 0.908 76 L HN 0.244 nan 8.230 nan 0.000 0.437 77 Y N 0.105 120.298 120.300 -0.178 0.000 2.181 77 Y HA -0.265 4.363 4.550 0.130 0.000 0.288 77 Y C 2.836 178.635 175.900 -0.170 0.000 1.146 77 Y CA 0.861 58.790 58.100 -0.285 0.000 1.164 77 Y CB -0.892 37.326 38.460 -0.403 0.000 0.982 77 Y HN 0.246 nan 8.280 nan 0.000 0.515 78 Q N 1.072 120.909 119.800 0.062 0.000 2.084 78 Q HA -0.201 4.212 4.340 0.122 0.000 0.202 78 Q C 1.736 177.737 176.000 0.002 0.000 0.978 78 Q CA 1.842 57.656 55.803 0.018 0.000 0.844 78 Q CB -0.094 28.653 28.738 0.015 0.000 0.898 78 Q HN 0.625 nan 8.270 nan 0.000 0.426 79 E N -0.710 119.503 120.200 0.020 0.000 2.106 79 E HA -0.146 4.277 4.350 0.122 0.000 0.192 79 E C 1.849 178.462 176.600 0.022 0.000 0.984 79 E CA 0.883 57.288 56.400 0.009 0.000 0.806 79 E CB -0.262 29.443 29.700 0.009 0.000 0.750 79 E HN 0.294 nan 8.360 nan 0.000 0.458 80 F N 2.268 122.143 119.950 -0.125 0.000 2.075 80 F HA -0.156 4.443 4.527 0.120 0.000 0.297 80 F C 1.903 177.600 175.800 -0.172 0.000 1.113 80 F CA 1.314 59.220 58.000 -0.156 0.000 1.218 80 F CB 0.084 39.028 39.000 -0.092 0.000 0.984 80 F HN -0.081 nan 8.300 nan 0.000 0.472 81 N N 0.289 118.970 118.700 -0.032 0.000 2.457 81 N HA -0.034 4.779 4.740 0.122 0.000 0.180 81 N C 1.892 177.309 175.510 -0.154 0.000 1.050 81 N CA 0.962 53.904 53.050 -0.179 0.000 0.906 81 N CB -0.682 37.630 38.487 -0.292 0.000 0.968 81 N HN 0.435 nan 8.380 nan 0.000 0.445 82 G N 0.753 109.487 108.800 -0.111 0.000 2.534 82 G HA2 -0.099 3.934 3.960 0.122 0.000 0.217 82 G HA3 -0.099 3.934 3.960 0.122 0.000 0.217 82 G C 1.556 176.389 174.900 -0.111 0.000 1.128 82 G CA 0.046 45.090 45.100 -0.094 0.000 0.784 82 G HN 0.235 nan 8.290 nan 0.000 0.542 83 L N -0.196 120.935 121.223 -0.154 0.000 2.265 83 L HA -0.029 4.384 4.340 0.122 0.000 0.215 83 L C 2.647 179.429 176.870 -0.148 0.000 1.117 83 L CA 0.873 55.615 54.840 -0.163 0.000 0.782 83 L CB -0.187 41.728 42.059 -0.240 0.000 0.914 83 L HN 0.170 nan 8.230 nan 0.000 0.441 84 K N -0.179 120.129 120.400 -0.152 0.000 2.442 84 K HA -0.103 4.290 4.320 0.122 0.000 0.198 84 K C 1.763 178.305 176.600 -0.098 0.000 1.042 84 K CA 0.514 56.724 56.287 -0.129 0.000 0.958 84 K CB 0.094 32.517 32.500 -0.128 0.000 0.766 84 K HN 0.158 nan 8.250 nan 0.000 0.474 85 K N 0.223 120.570 120.400 -0.089 0.000 2.296 85 K HA 0.054 4.447 4.320 0.122 0.000 0.200 85 K C 1.751 178.312 176.600 -0.064 0.000 1.048 85 K CA 0.969 57.214 56.287 -0.070 0.000 0.966 85 K CB 0.113 32.576 32.500 -0.062 0.000 0.754 85 K HN 0.233 nan 8.250 nan 0.000 0.466 86 M N -0.004 119.553 119.600 -0.072 0.000 2.394 86 M HA -0.028 4.525 4.480 0.122 0.000 0.266 86 M C 0.431 176.691 176.300 -0.066 0.000 1.098 86 M CA 0.580 55.842 55.300 -0.063 0.000 1.149 86 M CB 0.119 32.681 32.600 -0.064 0.000 1.369 86 M HN -0.109 nan 8.290 nan 0.000 0.450 87 N N 0.218 118.870 118.700 -0.081 0.000 2.664 87 N HA 0.241 5.054 4.740 0.122 0.000 0.257 87 N C -2.474 172.983 175.510 -0.089 0.000 1.108 87 N CA -1.876 51.125 53.050 -0.082 0.000 0.822 87 N CB 1.250 39.681 38.487 -0.093 0.000 1.199 87 N HN -0.232 nan 8.380 nan 0.000 0.529 88 P HA -0.076 nan 4.420 nan 0.000 0.221 88 P C 0.452 177.703 177.300 -0.081 0.000 1.145 88 P CA 1.246 64.302 63.100 -0.073 0.000 0.795 88 P CB 0.363 32.029 31.700 -0.057 0.000 0.775 89 K N -1.383 118.966 120.400 -0.085 0.000 2.365 89 K HA 0.036 4.429 4.320 0.122 0.000 0.197 89 K C 0.672 177.189 176.600 -0.139 0.000 1.042 89 K CA -0.192 56.038 56.287 -0.095 0.000 0.987 89 K CB -0.329 32.123 32.500 -0.081 0.000 0.779 89 K HN 0.093 nan 8.250 nan 0.000 0.484 90 L N 2.111 123.246 121.223 -0.147 0.000 2.490 90 L HA 0.003 4.416 4.340 0.122 0.000 0.274 90 L C -0.506 176.242 176.870 -0.203 0.000 1.201 90 L CA 0.682 55.408 54.840 -0.190 0.000 0.869 90 L CB 0.361 42.313 42.059 -0.179 0.000 1.123 90 L HN -0.148 nan 8.230 nan 0.000 0.484 91 K N 3.109 123.343 120.400 -0.277 0.000 2.259 91 K HA 0.598 4.991 4.320 0.122 0.000 0.252 91 K C -0.489 176.071 176.600 -0.068 0.000 0.936 91 K CA -0.478 55.691 56.287 -0.195 0.000 0.810 91 K CB 1.837 34.154 32.500 -0.305 0.000 1.143 91 K HN 0.777 nan 8.250 nan 0.000 0.427 92 T N -0.610 113.987 114.554 0.071 0.000 2.908 92 T HA 0.807 5.230 4.350 0.122 0.000 0.290 92 T C -0.379 174.575 174.700 0.424 0.000 1.034 92 T CA -0.830 61.425 62.100 0.259 0.000 1.010 92 T CB 1.147 70.182 68.868 0.278 0.000 1.068 92 T HN 0.215 nan 8.240 nan 0.000 0.481 93 L N 1.180 122.707 121.223 0.507 0.000 2.376 93 L HA 0.718 5.131 4.340 0.122 0.000 0.258 93 L C -1.255 175.716 176.870 0.168 0.000 1.013 93 L CA -1.003 54.043 54.840 0.342 0.000 0.822 93 L CB 2.144 44.364 42.059 0.268 0.000 1.388 93 L HN 0.721 nan 8.230 nan 0.000 0.413 94 L N 1.757 122.834 121.223 -0.242 0.000 2.313 94 L HA 0.891 5.304 4.340 0.122 0.000 0.283 94 L C -0.341 176.513 176.870 -0.027 0.000 1.013 94 L CA -0.356 54.193 54.840 -0.484 0.000 0.816 94 L CB 1.260 42.610 42.059 -1.181 0.000 1.236 94 L HN 0.679 nan 8.230 nan 0.000 0.419 95 A N 6.244 129.179 122.820 0.192 0.000 2.301 95 A HA 0.561 4.955 4.320 0.122 0.000 0.298 95 A C -0.474 177.356 177.584 0.409 0.000 1.185 95 A CA -0.468 51.805 52.037 0.394 0.000 0.830 95 A CB 0.311 19.700 19.000 0.648 0.000 1.112 95 A HN 0.835 nan 8.150 nan 0.000 0.508 96 I N 2.807 123.565 120.570 0.313 0.000 2.377 96 I HA 0.629 4.872 4.170 0.122 0.000 0.293 96 I C 0.652 176.807 176.117 0.064 0.000 0.987 96 I CA 1.133 62.509 61.300 0.125 0.000 1.185 96 I CB 1.097 39.153 38.000 0.093 0.000 1.341 96 I HN 1.151 nan 8.210 nan 0.000 0.455 97 G N 4.495 113.052 108.800 -0.404 0.000 2.637 97 G HA2 0.301 4.334 3.960 0.122 0.000 0.211 97 G HA3 0.301 4.334 3.960 0.122 0.000 0.211 97 G C 0.195 174.550 174.900 -0.909 0.000 1.213 97 G CA -0.176 44.626 45.100 -0.496 0.000 1.207 97 G HN 1.918 nan 8.290 nan 0.000 0.559 98 G N -2.003 106.302 108.800 -0.824 0.000 2.663 98 G HA2 0.085 4.119 3.960 0.122 0.000 0.686 98 G HA3 0.085 4.119 3.960 0.122 0.000 0.686 98 G C 0.700 175.370 174.900 -0.383 0.000 1.288 98 G CA 0.483 44.946 45.100 -1.062 0.000 0.836 98 G HN 1.891 nan 8.290 nan 0.000 0.584 99 W N 0.611 121.686 121.300 -0.375 0.000 2.355 99 W HA -0.139 4.594 4.660 0.122 0.000 0.309 99 W C 2.188 178.582 176.519 -0.209 0.000 1.206 99 W CA 2.066 59.239 57.345 -0.288 0.000 1.284 99 W CB -0.185 29.123 29.460 -0.253 0.000 1.145 99 W HN 0.742 nan 8.180 nan 0.000 0.502 100 N N -0.258 118.339 118.700 -0.173 0.000 2.381 100 N HA -0.207 4.606 4.740 0.122 0.000 0.182 100 N C 1.622 176.996 175.510 -0.227 0.000 1.025 100 N CA 1.122 54.046 53.050 -0.209 0.000 0.888 100 N CB -0.624 37.794 38.487 -0.116 0.000 0.965 100 N HN -0.005 nan 8.380 nan 0.000 0.438 101 F N 1.374 121.104 119.950 -0.365 0.000 2.293 101 F HA 0.045 4.650 4.527 0.130 0.000 0.300 101 F C 1.523 177.113 175.800 -0.350 0.000 1.086 101 F CA 1.071 58.875 58.000 -0.326 0.000 1.375 101 F CB -0.404 38.401 39.000 -0.325 0.000 1.045 101 F HN 0.039 nan 8.300 nan 0.000 0.516 102 G N -0.421 108.128 108.800 -0.420 0.000 2.693 102 G HA2 -0.291 3.742 3.960 0.122 0.000 0.226 102 G HA3 -0.291 3.742 3.960 0.122 0.000 0.226 102 G C 0.575 175.269 174.900 -0.343 0.000 1.354 102 G CA 0.356 45.155 45.100 -0.503 0.000 0.873 102 G HN 0.738 nan 8.290 nan 0.000 0.562 103 T N -3.677 110.698 114.554 -0.298 0.000 2.955 103 T HA 0.268 4.692 4.350 0.122 0.000 0.251 103 T C 1.908 176.465 174.700 -0.239 0.000 1.002 103 T CA 1.364 63.377 62.100 -0.145 0.000 0.970 103 T CB 0.348 69.268 68.868 0.087 0.000 1.091 103 T HN 0.663 nan 8.240 nan 0.000 0.495 104 Q N 2.053 121.679 119.800 -0.289 0.000 2.096 104 Q HA -0.013 4.400 4.340 0.122 0.000 0.204 104 Q C 2.151 177.970 176.000 -0.301 0.000 0.982 104 Q CA 1.840 57.492 55.803 -0.251 0.000 0.850 104 Q CB -0.336 28.258 28.738 -0.240 0.000 0.901 104 Q HN 0.578 nan 8.270 nan 0.000 0.422 105 K N -1.139 118.977 120.400 -0.473 0.000 2.097 105 K HA -0.114 4.280 4.320 0.122 0.000 0.205 105 K C 1.926 178.275 176.600 -0.418 0.000 1.050 105 K CA 1.169 57.190 56.287 -0.443 0.000 0.938 105 K CB -0.201 31.929 32.500 -0.618 0.000 0.718 105 K HN 0.174 nan 8.250 nan 0.000 0.442 106 F N 1.314 120.914 119.950 -0.583 0.000 2.113 106 F HA -0.176 4.399 4.527 0.080 0.000 0.297 106 F C 2.606 177.952 175.800 -0.757 0.000 1.103 106 F CA 1.272 58.709 58.000 -0.937 0.000 1.248 106 F CB -0.828 36.912 39.000 -2.100 0.000 0.999 106 F HN -0.021 nan 8.300 nan 0.000 0.475 107 T N -0.541 113.819 114.554 -0.323 0.000 2.720 107 T HA -0.192 4.231 4.350 0.122 0.000 0.268 107 T C 1.460 176.126 174.700 -0.058 0.000 1.037 107 T CA 1.756 63.825 62.100 -0.051 0.000 1.144 107 T CB -0.369 68.516 68.868 0.029 0.000 0.864 107 T HN 0.137 nan 8.240 nan 0.000 0.444 108 D N 0.626 120.970 120.400 -0.095 0.000 2.178 108 D HA -0.029 4.685 4.640 0.122 0.000 0.202 108 D C 1.964 178.192 176.300 -0.119 0.000 0.974 108 D CA 0.601 54.565 54.000 -0.060 0.000 0.841 108 D CB -0.277 40.520 40.800 -0.005 0.000 0.953 108 D HN 0.256 nan 8.370 nan 0.000 0.478 109 M N 0.976 120.495 119.600 -0.134 0.000 2.236 109 M HA -0.076 4.477 4.480 0.122 0.000 0.266 109 M C 1.837 178.052 176.300 -0.143 0.000 1.070 109 M CA 1.052 56.234 55.300 -0.197 0.000 1.137 109 M CB 0.022 32.522 32.600 -0.167 0.000 1.378 109 M HN -0.014 nan 8.290 nan 0.000 0.426 110 V N -1.538 118.339 119.914 -0.061 0.000 3.573 110 V HA 0.214 4.408 4.120 0.122 0.000 0.270 110 V C 2.234 178.341 176.094 0.021 0.000 1.221 110 V CA 0.947 63.264 62.300 0.029 0.000 1.163 110 V CB -1.840 30.090 31.823 0.179 0.000 0.847 110 V HN 0.371 nan 8.190 nan 0.000 0.468 111 A N 1.582 124.392 122.820 -0.018 0.000 1.972 111 A HA 0.061 4.454 4.320 0.122 0.000 0.219 111 A C 1.524 179.094 177.584 -0.023 0.000 1.169 111 A CA 1.899 53.929 52.037 -0.012 0.000 0.635 111 A CB -0.645 18.338 19.000 -0.028 0.000 0.810 111 A HN 0.910 nan 8.150 nan 0.000 0.446 112 T N -6.295 108.229 114.554 -0.051 0.000 2.903 112 T HA 0.655 5.078 4.350 0.122 0.000 0.299 112 T C 0.775 175.456 174.700 -0.033 0.000 1.093 112 T CA -0.041 62.035 62.100 -0.040 0.000 1.002 112 T CB 1.621 70.457 68.868 -0.053 0.000 1.127 112 T HN 0.593 nan 8.240 nan 0.000 0.488 113 A N 1.846 124.657 122.820 -0.016 0.000 1.940 113 A HA -0.080 4.313 4.320 0.122 0.000 0.219 113 A C 2.123 179.704 177.584 -0.005 0.000 1.176 113 A CA 1.650 53.684 52.037 -0.005 0.000 0.631 113 A CB -1.116 17.884 19.000 -0.000 0.000 0.814 113 A HN 0.807 nan 8.150 nan 0.000 0.446 114 N N 0.370 119.061 118.700 -0.014 0.000 2.142 114 N HA -0.116 4.697 4.740 0.122 0.000 0.186 114 N C 1.496 176.994 175.510 -0.020 0.000 1.023 114 N CA 1.645 54.691 53.050 -0.008 0.000 0.852 114 N CB -0.687 37.796 38.487 -0.006 0.000 0.998 114 N HN 0.708 nan 8.380 nan 0.000 0.424 115 N N 0.297 118.942 118.700 -0.091 0.000 2.188 115 N HA -0.004 4.809 4.740 0.122 0.000 0.184 115 N C 1.629 177.118 175.510 -0.034 0.000 1.018 115 N CA 0.423 53.359 53.050 -0.190 0.000 0.858 115 N CB 0.089 38.275 38.487 -0.502 0.000 0.989 115 N HN 0.211 nan 8.380 nan 0.000 0.426 116 R N 0.988 121.487 120.500 -0.001 0.000 2.092 116 R HA -0.138 4.275 4.340 0.122 0.000 0.231 116 R C 2.274 178.645 176.300 0.118 0.000 1.119 116 R CA 0.982 57.130 56.100 0.079 0.000 0.970 116 R CB -0.202 30.128 30.300 0.049 0.000 0.864 116 R HN 0.381 nan 8.270 nan 0.000 0.440 117 Q N 0.247 120.088 119.800 0.067 0.000 2.046 117 Q HA -0.136 4.277 4.340 0.122 0.000 0.200 117 Q C 1.565 177.609 176.000 0.074 0.000 0.975 117 Q CA 1.919 57.758 55.803 0.059 0.000 0.836 117 Q CB 0.059 28.820 28.738 0.038 0.000 0.896 117 Q HN 0.204 nan 8.270 nan 0.000 0.428 118 T N 0.788 115.396 114.554 0.090 0.000 2.684 118 T HA -0.186 4.238 4.350 0.122 0.000 0.267 118 T C 1.292 176.066 174.700 0.123 0.000 1.036 118 T CA 1.512 63.678 62.100 0.109 0.000 1.148 118 T CB -0.482 68.476 68.868 0.150 0.000 0.863 118 T HN 0.369 nan 8.240 nan 0.000 0.436 119 F N 1.682 121.662 119.950 0.051 0.000 2.102 119 F HA -0.097 4.397 4.527 -0.055 0.000 0.298 119 F C 2.250 178.081 175.800 0.050 0.000 1.105 119 F CA 0.756 58.785 58.000 0.047 0.000 1.239 119 F CB -0.628 38.395 39.000 0.037 0.000 0.991 119 F HN -0.090 nan 8.300 nan 0.000 0.474 120 V N 0.968 120.865 119.914 -0.029 0.000 2.295 120 V HA -0.331 3.862 4.120 0.122 0.000 0.246 120 V C 2.224 178.264 176.094 -0.089 0.000 1.049 120 V CA 2.179 64.422 62.300 -0.095 0.000 1.024 120 V CB -0.878 30.956 31.823 0.019 0.000 0.648 120 V HN 0.357 nan 8.190 nan 0.000 0.447 121 N N 0.677 119.358 118.700 -0.033 0.000 2.166 121 N HA -0.141 4.672 4.740 0.122 0.000 0.186 121 N C 2.176 177.671 175.510 -0.025 0.000 1.019 121 N CA 1.834 54.883 53.050 -0.002 0.000 0.856 121 N CB -0.513 37.985 38.487 0.019 0.000 0.993 121 N HN 0.646 nan 8.380 nan 0.000 0.426 122 S N 0.360 116.012 115.700 -0.080 0.000 2.383 122 S HA 0.015 4.559 4.470 0.122 0.000 0.227 122 S C 2.092 176.633 174.600 -0.099 0.000 1.026 122 S CA 1.060 59.219 58.200 -0.067 0.000 0.981 122 S CB -0.280 62.871 63.200 -0.083 0.000 0.818 122 S HN 0.312 nan 8.310 nan 0.000 0.472 123 A N 2.035 124.684 122.820 -0.286 0.000 1.873 123 A HA 0.122 4.515 4.320 0.122 0.000 0.215 123 A C 2.241 179.846 177.584 0.035 0.000 1.186 123 A CA 1.403 53.312 52.037 -0.212 0.000 0.616 123 A CB -0.847 17.932 19.000 -0.368 0.000 0.823 123 A HN 0.597 nan 8.150 nan 0.000 0.442 124 I N -0.988 119.626 120.570 0.073 0.000 2.163 124 I HA -0.284 3.959 4.170 0.122 0.000 0.243 124 I C 2.748 178.891 176.117 0.043 0.000 1.085 124 I CA 1.864 63.201 61.300 0.062 0.000 1.347 124 I CB -0.372 37.681 38.000 0.089 0.000 1.044 124 I HN 0.374 nan 8.210 nan 0.000 0.408 125 R N 0.538 121.071 120.500 0.055 0.000 2.091 125 R HA -0.234 4.180 4.340 0.122 0.000 0.238 125 R C 2.438 178.787 176.300 0.081 0.000 1.136 125 R CA 1.866 57.994 56.100 0.048 0.000 0.959 125 R CB -0.387 29.944 30.300 0.051 0.000 0.856 125 R HN 0.225 nan 8.270 nan 0.000 0.437 126 F N 1.031 120.980 119.950 -0.002 0.000 2.113 126 F HA -0.130 4.477 4.527 0.133 0.000 0.297 126 F C 1.895 177.774 175.800 0.133 0.000 1.103 126 F CA 1.423 59.474 58.000 0.086 0.000 1.248 126 F CB -0.119 38.947 39.000 0.110 0.000 0.999 126 F HN -0.016 nan 8.300 nan 0.000 0.475 127 L N -0.404 121.016 121.223 0.327 0.000 2.046 127 L HA -0.206 4.207 4.340 0.122 0.000 0.208 127 L C 2.649 179.595 176.870 0.128 0.000 1.077 127 L CA 0.965 55.959 54.840 0.257 0.000 0.747 127 L CB -0.650 41.470 42.059 0.102 0.000 0.896 127 L HN 0.001 nan 8.230 nan 0.000 0.432 128 R N 0.359 120.870 120.500 0.018 0.000 2.092 128 R HA -0.140 4.274 4.340 0.122 0.000 0.231 128 R C 2.127 178.355 176.300 -0.119 0.000 1.119 128 R CA 1.072 57.143 56.100 -0.048 0.000 0.970 128 R CB -0.531 29.734 30.300 -0.058 0.000 0.864 128 R HN 0.361 nan 8.270 nan 0.000 0.440 129 K N -0.088 120.185 120.400 -0.210 0.000 2.032 129 K HA -0.163 4.230 4.320 0.122 0.000 0.209 129 K C 0.950 177.224 176.600 -0.544 0.000 1.048 129 K CA 1.523 57.539 56.287 -0.451 0.000 0.927 129 K CB -0.041 32.014 32.500 -0.741 0.000 0.712 129 K HN 0.134 nan 8.250 nan 0.000 0.441 130 Y N 0.532 120.738 120.300 -0.156 0.000 2.468 130 Y HA 0.225 4.842 4.550 0.112 0.000 0.268 130 Y C 0.313 176.035 175.900 -0.297 0.000 1.177 130 Y CA -0.063 57.917 58.100 -0.200 0.000 1.265 130 Y CB 0.491 38.823 38.460 -0.213 0.000 1.103 130 Y HN -0.038 nan 8.280 nan 0.000 0.522 131 S N 0.001 115.639 115.700 -0.103 0.000 3.749 131 S HA -0.214 4.329 4.470 0.122 0.000 0.348 131 S C -0.326 174.165 174.600 -0.181 0.000 1.045 131 S CA 0.080 58.200 58.200 -0.133 0.000 1.051 131 S CB -2.119 60.989 63.200 -0.153 0.000 0.898 131 S HN 0.318 nan 8.310 nan 0.000 0.472 132 F N 1.388 121.321 119.950 -0.027 0.000 2.379 132 F HA 0.357 4.968 4.527 0.141 0.000 0.332 132 F C 1.528 177.316 175.800 -0.021 0.000 1.096 132 F CA -0.825 57.170 58.000 -0.008 0.000 1.105 132 F CB 0.657 39.647 39.000 -0.017 0.000 1.189 132 F HN 0.021 nan 8.300 nan 0.000 0.515 133 D N 1.174 121.703 120.400 0.216 0.000 2.339 133 D HA 0.238 4.952 4.640 0.122 0.000 0.217 133 D C 0.745 177.097 176.300 0.087 0.000 1.050 133 D CA 0.491 54.552 54.000 0.103 0.000 0.856 133 D CB 0.621 41.471 40.800 0.084 0.000 0.922 133 D HN 0.651 nan 8.370 nan 0.000 0.518 134 G N 0.291 109.170 108.800 0.131 0.000 2.342 134 G HA2 0.391 4.425 3.960 0.122 0.000 0.297 134 G HA3 0.391 4.425 3.960 0.122 0.000 0.297 134 G C -2.308 172.661 174.900 0.114 0.000 1.313 134 G CA -0.775 44.374 45.100 0.082 0.000 0.830 134 G HN 0.048 nan 8.290 nan 0.000 0.506 135 L N 0.366 121.705 121.223 0.193 0.000 2.365 135 L HA 0.809 5.222 4.340 0.122 0.000 0.273 135 L C -1.345 175.635 176.870 0.183 0.000 1.000 135 L CA -0.640 54.321 54.840 0.201 0.000 0.819 135 L CB 2.158 44.419 42.059 0.337 0.000 1.284 135 L HN 0.583 nan 8.230 nan 0.000 0.418 136 D N 4.066 124.577 120.400 0.184 0.000 2.381 136 D HA 0.368 5.082 4.640 0.122 0.000 0.235 136 D C -1.059 175.406 176.300 0.275 0.000 1.068 136 D CA -0.121 53.999 54.000 0.201 0.000 0.832 136 D CB 0.893 41.854 40.800 0.268 0.000 1.101 136 D HN 0.523 nan 8.370 nan 0.000 0.515 137 L N 3.597 124.975 121.223 0.259 0.000 2.313 137 L HA 0.292 4.706 4.340 0.122 0.000 0.282 137 L C 0.129 177.177 176.870 0.297 0.000 1.092 137 L CA -0.174 54.855 54.840 0.314 0.000 0.831 137 L CB 0.846 43.115 42.059 0.350 0.000 1.159 137 L HN 0.438 nan 8.230 nan 0.000 0.442 138 D N 3.239 123.804 120.400 0.275 0.000 2.749 138 D HA 0.060 4.774 4.640 0.122 0.000 0.338 138 D C -0.895 175.445 176.300 0.067 0.000 1.236 138 D CA -0.445 53.669 54.000 0.189 0.000 0.845 138 D CB 0.312 41.272 40.800 0.267 0.000 1.080 138 D HN 0.268 nan 8.370 nan 0.000 0.497 139 W N 2.168 123.238 121.300 -0.384 0.000 2.345 139 W HA 0.346 5.068 4.660 0.103 0.000 0.308 139 W C -0.605 175.621 176.519 -0.488 0.000 1.273 139 W CA -0.669 56.229 57.345 -0.745 0.000 1.243 139 W CB 0.445 29.067 29.460 -1.396 0.000 1.260 139 W HN 0.165 nan 8.180 nan 0.000 0.509 140 E N 6.946 127.083 120.200 -0.105 0.000 2.683 140 E HA 0.214 4.638 4.350 0.122 0.000 0.224 140 E C -1.528 174.611 176.600 -0.768 0.000 1.046 140 E CA -0.340 55.531 56.400 -0.882 0.000 0.811 140 E CB 0.742 29.933 29.700 -0.848 0.000 1.296 140 E HN 0.295 nan 8.360 nan 0.000 0.421 141 Y N 0.187 120.377 120.300 -0.184 0.000 2.609 141 Y HA 0.316 4.939 4.550 0.120 0.000 0.336 141 Y C -2.477 172.838 175.900 -0.976 0.000 1.129 141 Y CA -2.783 54.995 58.100 -0.537 0.000 1.040 141 Y CB 1.361 39.568 38.460 -0.422 0.000 1.310 141 Y HN 0.198 nan 8.280 nan 0.000 0.460 142 P HA 0.168 nan 4.420 nan 0.000 0.271 142 P C 0.681 177.555 177.300 -0.710 0.000 1.216 142 P CA 1.200 63.313 63.100 -1.646 0.000 0.771 142 P CB 1.080 31.487 31.700 -2.155 0.000 0.864 143 G N 1.649 110.231 108.800 -0.363 0.000 2.179 143 G HA2 -0.211 3.822 3.960 0.122 0.000 0.260 143 G HA3 -0.211 3.822 3.960 0.122 0.000 0.260 143 G C 0.196 175.062 174.900 -0.057 0.000 0.977 143 G CA 0.490 45.484 45.100 -0.177 0.000 0.641 143 G HN 0.936 nan 8.290 nan 0.000 0.533 144 S N -2.018 113.670 115.700 -0.020 0.000 2.720 144 S HA 0.658 5.202 4.470 0.122 0.000 0.287 144 S C 0.123 174.772 174.600 0.081 0.000 1.168 144 S CA 0.495 58.751 58.200 0.093 0.000 0.832 144 S CB 1.639 64.988 63.200 0.249 0.000 1.166 144 S HN 0.943 nan 8.310 nan 0.000 0.493 145 Q N -0.266 119.605 119.800 0.118 0.000 2.435 145 Q HA -0.218 4.195 4.340 0.122 0.000 0.286 145 Q C 1.065 177.060 176.000 -0.009 0.000 1.229 145 Q CA 1.580 57.411 55.803 0.047 0.000 0.884 145 Q CB -2.074 26.641 28.738 -0.037 0.000 1.245 145 Q HN 2.006 nan 8.270 nan 0.000 0.488 146 G N -1.351 107.459 108.800 0.017 0.000 2.238 146 G HA2 -0.269 3.764 3.960 0.122 0.000 0.217 146 G HA3 -0.269 3.764 3.960 0.122 0.000 0.217 146 G C 0.032 174.949 174.900 0.029 0.000 0.996 146 G CA 0.358 45.458 45.100 -0.000 0.000 0.632 146 G HN 0.784 nan 8.290 nan 0.000 0.503 147 S N 3.251 118.992 115.700 0.068 0.000 2.452 147 S HA 0.655 5.198 4.470 0.122 0.000 0.284 147 S C -1.548 173.084 174.600 0.053 0.000 1.171 147 S CA -0.807 57.465 58.200 0.121 0.000 1.064 147 S CB 1.565 64.908 63.200 0.238 0.000 0.967 147 S HN 0.361 nan 8.310 nan 0.000 0.484 148 P HA 0.161 nan 4.420 nan 0.000 0.272 148 P C 0.671 177.968 177.300 -0.006 0.000 1.240 148 P CA -0.170 62.941 63.100 0.019 0.000 0.791 148 P CB 0.583 32.296 31.700 0.023 0.000 0.978 149 A N 1.680 124.491 122.820 -0.015 0.000 1.948 149 A HA -0.166 4.227 4.320 0.122 0.000 0.220 149 A C 2.257 179.818 177.584 -0.038 0.000 1.177 149 A CA 2.104 54.120 52.037 -0.035 0.000 0.636 149 A CB -1.742 17.243 19.000 -0.025 0.000 0.815 149 A HN 0.431 nan 8.150 nan 0.000 0.449 150 V N 0.469 120.374 119.914 -0.015 0.000 2.688 150 V HA -0.213 3.980 4.120 0.122 0.000 0.256 150 V C 1.548 177.641 176.094 -0.002 0.000 1.084 150 V CA 2.574 64.871 62.300 -0.006 0.000 1.103 150 V CB -0.790 31.039 31.823 0.009 0.000 0.688 150 V HN 0.535 nan 8.190 nan 0.000 0.480 151 D N -0.177 120.220 120.400 -0.004 0.000 2.310 151 D HA -0.145 4.568 4.640 0.122 0.000 0.212 151 D C 2.011 178.232 176.300 -0.132 0.000 0.965 151 D CA 1.078 55.080 54.000 0.003 0.000 0.879 151 D CB -0.085 40.747 40.800 0.055 0.000 0.921 151 D HN 0.571 nan 8.370 nan 0.000 0.510 152 K N 0.871 121.175 120.400 -0.161 0.000 2.002 152 K HA -0.182 4.211 4.320 0.122 0.000 0.209 152 K C 1.609 178.173 176.600 -0.061 0.000 1.048 152 K CA 1.296 57.471 56.287 -0.187 0.000 0.930 152 K CB 0.172 32.584 32.500 -0.147 0.000 0.714 152 K HN -0.124 nan 8.250 nan 0.000 0.438 153 E N 0.075 120.258 120.200 -0.028 0.000 2.152 153 E HA -0.055 4.369 4.350 0.122 0.000 0.192 153 E C 1.980 178.593 176.600 0.022 0.000 0.983 153 E CA 0.909 57.308 56.400 -0.002 0.000 0.818 153 E CB 0.109 29.806 29.700 -0.005 0.000 0.758 153 E HN 0.257 nan 8.360 nan 0.000 0.467 154 R N -0.579 119.948 120.500 0.046 0.000 2.115 154 R HA -0.055 4.359 4.340 0.122 0.000 0.230 154 R C 1.953 178.332 176.300 0.132 0.000 1.111 154 R CA 0.900 57.051 56.100 0.085 0.000 0.976 154 R CB -0.274 30.099 30.300 0.122 0.000 0.870 154 R HN 0.182 nan 8.270 nan 0.000 0.445 155 F N 1.589 121.510 119.950 -0.049 0.000 2.186 155 F HA -0.152 4.458 4.527 0.138 0.000 0.299 155 F C 2.021 177.796 175.800 -0.042 0.000 1.090 155 F CA 1.488 59.449 58.000 -0.066 0.000 1.307 155 F CB -0.354 38.433 39.000 -0.355 0.000 1.019 155 F HN -0.151 nan 8.300 nan 0.000 0.489 156 T N -0.514 114.009 114.554 -0.053 0.000 2.720 156 T HA -0.186 4.237 4.350 0.122 0.000 0.268 156 T C 1.884 176.506 174.700 -0.130 0.000 1.037 156 T CA 2.097 64.128 62.100 -0.114 0.000 1.144 156 T CB -0.629 68.226 68.868 -0.023 0.000 0.864 156 T HN 0.297 nan 8.240 nan 0.000 0.444 157 T N 2.288 116.801 114.554 -0.069 0.000 2.746 157 T HA -0.023 4.400 4.350 0.122 0.000 0.267 157 T C 1.903 176.558 174.700 -0.076 0.000 1.039 157 T CA 0.861 62.930 62.100 -0.052 0.000 1.142 157 T CB -0.452 68.408 68.868 -0.013 0.000 0.866 157 T HN 0.160 nan 8.240 nan 0.000 0.444 158 L N 1.373 122.544 121.223 -0.087 0.000 2.046 158 L HA -0.040 4.373 4.340 0.122 0.000 0.208 158 L C 2.397 179.163 176.870 -0.174 0.000 1.077 158 L CA 1.524 56.315 54.840 -0.082 0.000 0.747 158 L CB -0.719 41.327 42.059 -0.021 0.000 0.896 158 L HN 0.058 nan 8.230 nan 0.000 0.432 159 V N -0.428 119.288 119.914 -0.329 0.000 2.343 159 V HA -0.311 3.883 4.120 0.122 0.000 0.247 159 V C 2.619 178.593 176.094 -0.200 0.000 1.051 159 V CA 1.895 64.004 62.300 -0.318 0.000 1.036 159 V CB -0.599 30.970 31.823 -0.424 0.000 0.654 159 V HN 0.610 nan 8.190 nan 0.000 0.451 160 Q N 0.166 119.875 119.800 -0.151 0.000 2.079 160 Q HA -0.203 4.211 4.340 0.122 0.000 0.200 160 Q C 1.835 177.774 176.000 -0.102 0.000 0.974 160 Q CA 2.003 57.745 55.803 -0.101 0.000 0.840 160 Q CB -0.334 28.364 28.738 -0.067 0.000 0.898 160 Q HN 0.620 nan 8.270 nan 0.000 0.430 161 D N -0.217 120.125 120.400 -0.096 0.000 2.104 161 D HA -0.157 4.556 4.640 0.122 0.000 0.194 161 D C 1.879 178.092 176.300 -0.145 0.000 0.994 161 D CA 1.211 55.164 54.000 -0.079 0.000 0.830 161 D CB -0.173 40.606 40.800 -0.035 0.000 0.959 161 D HN 0.305 nan 8.370 nan 0.000 0.452 162 L N 0.612 121.693 121.223 -0.236 0.000 2.056 162 L HA -0.118 4.295 4.340 0.122 0.000 0.207 162 L C 2.565 179.045 176.870 -0.650 0.000 1.078 162 L CA 1.113 55.631 54.840 -0.536 0.000 0.749 162 L CB -0.393 41.329 42.059 -0.562 0.000 0.901 162 L HN -0.037 nan 8.230 nan 0.000 0.433 163 A N 0.236 122.844 122.820 -0.353 0.000 1.877 163 A HA -0.256 4.137 4.320 0.122 0.000 0.216 163 A C 2.042 179.581 177.584 -0.075 0.000 1.186 163 A CA 2.206 54.133 52.037 -0.183 0.000 0.620 163 A CB -0.902 18.043 19.000 -0.091 0.000 0.822 163 A HN 0.514 nan 8.150 nan 0.000 0.443 164 N N -0.094 118.563 118.700 -0.071 0.000 2.043 164 N HA -0.165 4.648 4.740 0.122 0.000 0.193 164 N C 2.045 177.567 175.510 0.020 0.000 1.037 164 N CA 1.179 54.220 53.050 -0.015 0.000 0.851 164 N CB -0.257 38.218 38.487 -0.021 0.000 1.027 164 N HN 0.504 nan 8.380 nan 0.000 0.422 165 A N 1.104 123.921 122.820 -0.005 0.000 1.902 165 A HA -0.128 4.266 4.320 0.122 0.000 0.217 165 A C 1.771 179.506 177.584 0.251 0.000 1.181 165 A CA 1.180 53.267 52.037 0.083 0.000 0.623 165 A CB -0.684 18.349 19.000 0.056 0.000 0.818 165 A HN 0.204 nan 8.150 nan 0.000 0.443 166 F N 0.043 120.004 119.950 0.019 0.000 2.146 166 F HA -0.140 4.513 4.527 0.209 0.000 0.298 166 F C 2.583 178.398 175.800 0.024 0.000 1.096 166 F CA 1.099 59.113 58.000 0.023 0.000 1.275 166 F CB -1.219 37.798 39.000 0.030 0.000 1.008 166 F HN 0.474 nan 8.300 nan 0.000 0.480 167 Q N 0.259 120.191 119.800 0.220 0.000 2.084 167 Q HA -0.248 4.165 4.340 0.122 0.000 0.202 167 Q C 2.299 178.356 176.000 0.096 0.000 0.978 167 Q CA 1.762 57.642 55.803 0.129 0.000 0.844 167 Q CB -0.252 28.540 28.738 0.088 0.000 0.898 167 Q HN 0.519 nan 8.270 nan 0.000 0.426 168 Q N -0.017 119.838 119.800 0.093 0.000 2.079 168 Q HA -0.217 4.196 4.340 0.122 0.000 0.200 168 Q C 2.044 178.082 176.000 0.064 0.000 0.974 168 Q CA 1.413 57.257 55.803 0.067 0.000 0.840 168 Q CB -0.056 28.717 28.738 0.059 0.000 0.898 168 Q HN 0.394 nan 8.270 nan 0.000 0.430 169 E N -0.088 120.163 120.200 0.085 0.000 2.110 169 E HA -0.183 4.240 4.350 0.122 0.000 0.193 169 E C 1.708 178.329 176.600 0.035 0.000 0.988 169 E CA 1.085 57.520 56.400 0.057 0.000 0.804 169 E CB -0.045 29.692 29.700 0.063 0.000 0.745 169 E HN 0.460 nan 8.360 nan 0.000 0.458 170 A N 1.214 124.060 122.820 0.044 0.000 1.898 170 A HA -0.184 4.209 4.320 0.122 0.000 0.216 170 A C 2.181 179.780 177.584 0.026 0.000 1.181 170 A CA 1.394 53.447 52.037 0.028 0.000 0.620 170 A CB -0.503 18.521 19.000 0.039 0.000 0.819 170 A HN 0.235 nan 8.150 nan 0.000 0.442 171 Q N -0.052 119.769 119.800 0.034 0.000 2.079 171 Q HA -0.156 4.257 4.340 0.122 0.000 0.200 171 Q C 2.276 178.288 176.000 0.020 0.000 0.974 171 Q CA 2.445 58.264 55.803 0.027 0.000 0.840 171 Q CB -0.418 28.338 28.738 0.030 0.000 0.898 171 Q HN 0.781 nan 8.270 nan 0.000 0.430 172 T N -2.194 112.373 114.554 0.022 0.000 2.942 172 T HA -0.040 4.383 4.350 0.122 0.000 0.265 172 T C 1.959 176.665 174.700 0.010 0.000 1.062 172 T CA 1.372 63.482 62.100 0.016 0.000 1.139 172 T CB -0.235 68.644 68.868 0.018 0.000 0.883 172 T HN 0.268 nan 8.240 nan 0.000 0.468 173 S N 0.302 116.007 115.700 0.008 0.000 2.486 173 S HA 0.441 4.984 4.470 0.122 0.000 0.220 173 S C 2.098 176.697 174.600 -0.002 0.000 1.011 173 S CA 0.636 58.836 58.200 -0.000 0.000 0.921 173 S CB -0.520 62.677 63.200 -0.005 0.000 0.785 173 S HN 1.208 nan 8.310 nan 0.000 0.517 174 G N 1.389 110.190 108.800 0.002 0.000 2.179 174 G HA2 -0.278 3.755 3.960 0.122 0.000 0.260 174 G HA3 -0.278 3.755 3.960 0.122 0.000 0.260 174 G C 0.055 174.953 174.900 -0.004 0.000 0.977 174 G CA 0.485 45.585 45.100 0.000 0.000 0.641 174 G HN 0.622 nan 8.290 nan 0.000 0.533 175 K N 0.441 120.836 120.400 -0.008 0.000 2.138 175 K HA 0.443 4.836 4.320 0.122 0.000 0.251 175 K C 0.388 176.982 176.600 -0.010 0.000 1.015 175 K CA -0.534 55.743 56.287 -0.015 0.000 0.917 175 K CB 0.619 33.103 32.500 -0.026 0.000 1.021 175 K HN 0.172 nan 8.250 nan 0.000 0.485 176 E N 1.997 122.190 120.200 -0.013 0.000 2.376 176 E HA -0.059 4.364 4.350 0.122 0.000 0.266 176 E C -0.449 176.146 176.600 -0.009 0.000 1.009 176 E CA 0.151 56.549 56.400 -0.004 0.000 0.902 176 E CB 0.456 30.154 29.700 -0.005 0.000 0.972 176 E HN 0.280 nan 8.360 nan 0.000 0.439 177 R N 4.198 124.705 120.500 0.011 0.000 2.585 177 R HA 0.019 4.432 4.340 0.122 0.000 0.275 177 R C -0.228 176.058 176.300 -0.024 0.000 1.018 177 R CA -0.195 55.912 56.100 0.012 0.000 1.072 177 R CB 0.198 30.538 30.300 0.067 0.000 0.953 177 R HN 0.602 nan 8.270 nan 0.000 0.419 178 L N 5.590 126.718 121.223 -0.158 0.000 2.453 178 L HA 0.074 4.487 4.340 0.122 0.000 0.272 178 L C 0.301 177.125 176.870 -0.076 0.000 1.182 178 L CA 0.011 54.659 54.840 -0.320 0.000 0.858 178 L CB 0.443 41.886 42.059 -1.026 0.000 1.120 178 L HN 0.515 nan 8.230 nan 0.000 0.474 179 L N 3.755 125.010 121.223 0.053 0.000 2.418 179 L HA 0.393 4.806 4.340 0.122 0.000 0.265 179 L C -0.413 176.625 176.870 0.280 0.000 1.143 179 L CA -0.510 54.452 54.840 0.204 0.000 0.809 179 L CB 1.264 43.481 42.059 0.263 0.000 1.124 179 L HN 0.390 nan 8.230 nan 0.000 0.456 180 L N 2.176 123.521 121.223 0.203 0.000 2.406 180 L HA 0.532 4.945 4.340 0.122 0.000 0.272 180 L C -0.300 176.482 176.870 -0.146 0.000 0.980 180 L CA 0.165 55.084 54.840 0.131 0.000 0.831 180 L CB 1.716 43.843 42.059 0.114 0.000 1.253 180 L HN 0.731 nan 8.230 nan 0.000 0.406 181 S N 3.381 118.939 115.700 -0.237 0.000 2.704 181 S HA 1.047 5.591 4.470 0.122 0.000 0.296 181 S C -0.735 173.801 174.600 -0.107 0.000 1.138 181 S CA -0.291 57.638 58.200 -0.452 0.000 0.875 181 S CB 1.912 64.457 63.200 -1.091 0.000 1.151 181 S HN 1.194 nan 8.310 nan 0.000 0.500 182 A N -0.044 122.750 122.820 -0.044 0.000 2.520 182 A HA 0.868 5.261 4.320 0.122 0.000 0.298 182 A C -0.570 177.074 177.584 0.100 0.000 1.051 182 A CA -0.513 51.599 52.037 0.125 0.000 0.690 182 A CB 1.215 20.362 19.000 0.246 0.000 1.281 182 A HN 1.747 nan 8.150 nan 0.000 0.402 183 A N 1.257 124.176 122.820 0.166 0.000 2.260 183 A HA 0.669 5.063 4.320 0.122 0.000 0.308 183 A C 0.122 177.706 177.584 0.001 0.000 1.254 183 A CA -0.007 52.103 52.037 0.121 0.000 0.874 183 A CB 0.032 19.168 19.000 0.226 0.000 1.153 183 A HN 2.175 nan 8.150 nan 0.000 0.527 184 V N 0.511 120.298 119.914 -0.211 0.000 2.864 184 V HA 0.836 5.029 4.120 0.122 0.000 0.314 184 V C -2.825 173.060 176.094 -0.348 0.000 1.073 184 V CA -2.576 59.494 62.300 -0.382 0.000 0.956 184 V CB 1.986 33.283 31.823 -0.877 0.000 1.023 184 V HN 0.721 nan 8.190 nan 0.000 0.435 185 P HA 0.325 nan 4.420 nan 0.000 0.274 185 P C 0.206 177.472 177.300 -0.056 0.000 1.237 185 P CA 0.029 63.028 63.100 -0.169 0.000 0.793 185 P CB 1.916 33.427 31.700 -0.315 0.000 0.977 186 A N 2.396 125.144 122.820 -0.120 0.000 2.095 186 A HA 0.258 4.651 4.320 0.122 0.000 0.212 186 A C 1.421 179.051 177.584 0.078 0.000 1.162 186 A CA 0.692 52.732 52.037 0.004 0.000 0.753 186 A CB -0.934 17.908 19.000 -0.263 0.000 0.840 186 A HN 0.639 nan 8.150 nan 0.000 0.468 187 G N -0.215 108.574 108.800 -0.017 0.000 2.334 187 G HA2 0.296 4.329 3.960 0.122 0.000 0.261 187 G HA3 0.296 4.329 3.960 0.122 0.000 0.261 187 G C 0.496 175.361 174.900 -0.058 0.000 1.257 187 G CA 0.271 45.347 45.100 -0.039 0.000 0.935 187 G HN 0.379 nan 8.290 nan 0.000 0.480 188 Q N 2.211 121.980 119.800 -0.051 0.000 2.152 188 Q HA -0.172 4.241 4.340 0.122 0.000 0.206 188 Q C 2.430 178.364 176.000 -0.111 0.000 0.985 188 Q CA 2.688 58.443 55.803 -0.079 0.000 0.863 188 Q CB -0.295 28.406 28.738 -0.062 0.000 0.904 188 Q HN 0.589 nan 8.270 nan 0.000 0.422 189 T N -0.329 114.122 114.554 -0.172 0.000 2.708 189 T HA -0.144 4.279 4.350 0.122 0.000 0.266 189 T C 1.118 175.737 174.700 -0.135 0.000 1.037 189 T CA 1.535 63.516 62.100 -0.198 0.000 1.146 189 T CB -0.424 68.257 68.868 -0.311 0.000 0.865 189 T HN 0.344 nan 8.240 nan 0.000 0.435 190 Y N 0.994 121.196 120.300 -0.163 0.000 2.242 190 Y HA -0.011 4.614 4.550 0.126 0.000 0.291 190 Y C 2.547 178.396 175.900 -0.085 0.000 1.137 190 Y CA -0.471 57.489 58.100 -0.232 0.000 1.181 190 Y CB -1.177 36.928 38.460 -0.593 0.000 0.989 190 Y HN 0.024 nan 8.280 nan 0.000 0.527 191 V N 0.069 120.016 119.914 0.054 0.000 2.343 191 V HA -0.256 3.937 4.120 0.122 0.000 0.247 191 V C 1.877 177.994 176.094 0.038 0.000 1.051 191 V CA 2.112 64.424 62.300 0.020 0.000 1.036 191 V CB -0.506 31.188 31.823 -0.214 0.000 0.654 191 V HN 0.285 nan 8.190 nan 0.000 0.451 192 D N 0.329 120.707 120.400 -0.037 0.000 2.178 192 D HA -0.066 4.648 4.640 0.122 0.000 0.202 192 D C 2.152 178.434 176.300 -0.030 0.000 0.974 192 D CA 1.505 55.474 54.000 -0.051 0.000 0.841 192 D CB -0.166 40.594 40.800 -0.066 0.000 0.953 192 D HN 0.453 nan 8.370 nan 0.000 0.478 193 A N 0.005 122.819 122.820 -0.010 0.000 1.970 193 A HA 0.168 4.561 4.320 0.122 0.000 0.216 193 A C 2.089 179.600 177.584 -0.122 0.000 1.170 193 A CA 1.648 53.662 52.037 -0.038 0.000 0.645 193 A CB -0.124 18.879 19.000 0.005 0.000 0.816 193 A HN 0.301 nan 8.150 nan 0.000 0.447 194 G N -2.822 105.881 108.800 -0.161 0.000 3.146 194 G HA2 0.420 4.453 3.960 0.122 0.000 0.238 194 G HA3 0.420 4.453 3.960 0.122 0.000 0.238 194 G C -0.333 174.141 174.900 -0.710 0.000 1.022 194 G CA -0.090 44.687 45.100 -0.538 0.000 0.880 194 G HN 0.282 nan 8.290 nan 0.000 0.533 195 Y N 1.063 121.288 120.300 -0.124 0.000 2.331 195 Y HA 0.453 5.073 4.550 0.117 0.000 0.334 195 Y C -0.099 175.772 175.900 -0.049 0.000 0.960 195 Y CA -1.385 56.696 58.100 -0.031 0.000 1.130 195 Y CB 1.512 39.990 38.460 0.030 0.000 1.164 195 Y HN -0.020 nan 8.280 nan 0.000 0.458 196 E N 3.212 123.484 120.200 0.121 0.000 1.856 196 E HA 0.126 4.550 4.350 0.122 0.000 0.263 196 E C 0.555 177.209 176.600 0.091 0.000 1.137 196 E CA -0.106 56.328 56.400 0.057 0.000 1.007 196 E CB 0.735 30.458 29.700 0.038 0.000 1.117 196 E HN 0.613 nan 8.360 nan 0.000 0.438 197 V N 2.985 122.917 119.914 0.031 0.000 2.282 197 V HA -0.342 3.851 4.120 0.122 0.000 0.249 197 V C 2.199 178.343 176.094 0.084 0.000 1.057 197 V CA 2.414 64.738 62.300 0.039 0.000 1.032 197 V CB -0.439 31.256 31.823 -0.212 0.000 0.645 197 V HN 0.724 nan 8.190 nan 0.000 0.447 198 D N -0.033 120.387 120.400 0.033 0.000 2.218 198 D HA -0.211 4.502 4.640 0.122 0.000 0.204 198 D C 1.873 178.203 176.300 0.049 0.000 0.976 198 D CA 1.282 55.306 54.000 0.040 0.000 0.853 198 D CB -0.153 40.656 40.800 0.015 0.000 0.939 198 D HN 0.465 nan 8.370 nan 0.000 0.481 199 K N 0.517 120.947 120.400 0.050 0.000 2.044 199 K HA 0.090 4.484 4.320 0.122 0.000 0.204 199 K C 2.591 179.222 176.600 0.051 0.000 1.045 199 K CA 0.970 57.281 56.287 0.040 0.000 0.951 199 K CB -0.106 32.410 32.500 0.026 0.000 0.738 199 K HN 0.250 nan 8.250 nan 0.000 0.443 200 I N -1.117 119.504 120.570 0.086 0.000 2.394 200 I HA -0.085 4.158 4.170 0.122 0.000 0.251 200 I C 2.286 178.464 176.117 0.102 0.000 1.136 200 I CA 1.230 62.580 61.300 0.083 0.000 1.425 200 I CB -0.489 37.605 38.000 0.156 0.000 1.079 200 I HN -0.071 nan 8.210 nan 0.000 0.425 201 A N 1.070 123.974 122.820 0.140 0.000 2.019 201 A HA -0.169 4.224 4.320 0.122 0.000 0.219 201 A C 2.283 179.921 177.584 0.091 0.000 1.164 201 A CA 1.430 53.550 52.037 0.137 0.000 0.644 201 A CB -0.489 18.608 19.000 0.161 0.000 0.805 201 A HN 0.562 nan 8.150 nan 0.000 0.449 202 Q N -0.115 119.726 119.800 0.069 0.000 2.230 202 Q HA -0.044 4.369 4.340 0.122 0.000 0.202 202 Q C 1.166 177.192 176.000 0.043 0.000 0.963 202 Q CA 0.962 56.797 55.803 0.053 0.000 0.866 202 Q CB -0.321 28.441 28.738 0.040 0.000 0.931 202 Q HN 0.670 nan 8.270 nan 0.000 0.452 203 N N -0.161 118.556 118.700 0.029 0.000 2.405 203 N HA 0.075 4.888 4.740 0.122 0.000 0.175 203 N C 0.347 175.865 175.510 0.012 0.000 1.051 203 N CA 0.152 53.206 53.050 0.008 0.000 0.899 203 N CB 0.554 39.022 38.487 -0.031 0.000 1.000 203 N HN 0.190 nan 8.380 nan 0.000 0.451 204 L N 1.325 122.563 121.223 0.024 0.000 2.371 204 L HA 0.132 4.545 4.340 0.122 0.000 0.272 204 L C 1.210 178.109 176.870 0.048 0.000 1.124 204 L CA -0.367 54.480 54.840 0.012 0.000 0.816 204 L CB 0.928 42.995 42.059 0.013 0.000 1.129 204 L HN -0.086 nan 8.230 nan 0.000 0.448 205 D N 1.988 122.412 120.400 0.040 0.000 2.149 205 D HA -0.021 4.692 4.640 0.122 0.000 0.201 205 D C -0.113 176.368 176.300 0.302 0.000 0.972 205 D CA 1.551 55.651 54.000 0.168 0.000 0.835 205 D CB 0.273 41.217 40.800 0.239 0.000 0.966 205 D HN 0.342 nan 8.370 nan 0.000 0.476 206 F N -2.026 117.949 119.950 0.042 0.000 2.693 206 F HA 0.517 5.132 4.527 0.146 0.000 0.309 206 F C -1.326 174.483 175.800 0.015 0.000 1.129 206 F CA -1.428 56.578 58.000 0.010 0.000 0.948 206 F CB 1.212 40.187 39.000 -0.041 0.000 1.315 206 F HN -0.425 nan 8.300 nan 0.000 0.447 207 V N 1.859 121.876 119.914 0.172 0.000 2.378 207 V HA 0.348 4.541 4.120 0.122 0.000 0.288 207 V C -0.923 175.180 176.094 0.014 0.000 1.016 207 V CA -0.910 61.392 62.300 0.003 0.000 0.840 207 V CB 1.389 33.164 31.823 -0.080 0.000 0.994 207 V HN 0.781 nan 8.190 nan 0.000 0.431 208 N N 4.371 123.089 118.700 0.031 0.000 2.482 208 N HA 0.345 5.158 4.740 0.122 0.000 0.242 208 N C -0.546 174.905 175.510 -0.098 0.000 1.100 208 N CA -0.518 52.587 53.050 0.092 0.000 0.946 208 N CB 0.935 39.593 38.487 0.285 0.000 1.227 208 N HN 0.551 nan 8.380 nan 0.000 0.508 209 L N 2.902 124.002 121.223 -0.205 0.000 2.433 209 L HA 0.189 4.603 4.340 0.122 0.000 0.275 209 L C -0.012 176.656 176.870 -0.337 0.000 1.128 209 L CA 0.283 54.891 54.840 -0.387 0.000 0.875 209 L CB 0.300 42.133 42.059 -0.375 0.000 1.171 209 L HN 0.552 nan 8.230 nan 0.000 0.463 210 M N 6.409 125.727 119.600 -0.469 0.000 3.237 210 M HA 0.195 4.748 4.480 0.122 0.000 0.266 210 M C 0.666 176.352 176.300 -1.023 0.000 1.456 210 M CA -0.027 54.740 55.300 -0.887 0.000 1.593 210 M CB 0.023 32.233 32.600 -0.650 0.000 1.129 210 M HN 0.801 nan 8.290 nan 0.000 0.547 211 A N 3.751 126.134 122.820 -0.728 0.000 3.077 211 A HA 0.400 4.794 4.320 0.122 0.000 0.255 211 A C -0.711 176.812 177.584 -0.102 0.000 1.728 211 A CA -0.180 51.691 52.037 -0.278 0.000 1.383 211 A CB -0.903 18.128 19.000 0.052 0.000 1.097 211 A HN 0.753 nan 8.150 nan 0.000 0.634 212 Y N -4.408 115.746 120.300 -0.242 0.000 2.871 212 Y HA 0.514 5.136 4.550 0.120 0.000 0.331 212 Y C -0.276 175.487 175.900 -0.228 0.000 1.378 212 Y CA -1.770 56.290 58.100 -0.066 0.000 1.079 212 Y CB 0.175 38.692 38.460 0.096 0.000 1.441 212 Y HN 0.184 nan 8.280 nan 0.000 0.446 213 D N -0.360 120.260 120.400 0.367 0.000 2.870 213 D HA -0.202 4.511 4.640 0.122 0.000 0.228 213 D C 0.272 176.738 176.300 0.277 0.000 1.147 213 D CA 1.131 55.362 54.000 0.386 0.000 0.757 213 D CB -1.416 39.549 40.800 0.276 0.000 1.091 213 D HN 0.572 nan 8.370 nan 0.000 0.429 214 F N -0.129 119.972 119.950 0.253 0.000 2.325 214 F HA -0.009 4.592 4.527 0.124 0.000 0.299 214 F C 1.616 177.331 175.800 -0.142 0.000 1.090 214 F CA 1.017 59.027 58.000 0.018 0.000 1.392 214 F CB 0.239 39.176 39.000 -0.105 0.000 1.053 214 F HN 0.133 nan 8.300 nan 0.000 0.521 215 H N -1.716 117.622 119.070 0.447 0.000 2.980 215 H HA 0.671 5.301 4.556 0.123 0.000 0.367 215 H C 0.062 175.209 175.328 -0.303 0.000 1.206 215 H CA -0.496 55.630 56.048 0.129 0.000 1.126 215 H CB 1.550 31.408 29.762 0.160 0.000 1.838 215 H HN 0.040 nan 8.280 nan 0.000 0.552 216 G N -0.580 107.657 108.800 -0.939 0.000 2.495 216 G HA2 0.198 4.231 3.960 0.122 0.000 0.294 216 G HA3 0.198 4.231 3.960 0.122 0.000 0.294 216 G C 0.362 174.433 174.900 -1.382 0.000 1.397 216 G CA -0.076 44.132 45.100 -1.487 0.000 0.790 216 G HN 0.478 nan 8.290 nan 0.000 0.486 217 S N -1.312 113.705 115.700 -1.139 0.000 2.528 217 S HA -0.128 4.415 4.470 0.122 0.000 0.244 217 S C 1.674 176.177 174.600 -0.163 0.000 0.982 217 S CA 1.823 59.636 58.200 -0.645 0.000 0.953 217 S CB -0.666 62.284 63.200 -0.416 0.000 0.754 217 S HN 1.022 nan 8.310 nan 0.000 0.529 218 W N 1.340 122.645 121.300 0.008 0.000 2.937 218 W HA 0.467 5.202 4.660 0.125 0.000 0.245 218 W C 0.325 176.900 176.519 0.093 0.000 1.306 218 W CA -0.679 56.694 57.345 0.045 0.000 1.470 218 W CB -0.457 29.020 29.460 0.029 0.000 1.132 218 W HN 0.136 nan 8.180 nan 0.000 0.675 219 E N 1.254 121.382 120.200 -0.120 0.000 2.227 219 E HA 0.129 4.552 4.350 0.122 0.000 0.268 219 E C 0.962 177.587 176.600 0.042 0.000 0.990 219 E CA -0.694 55.714 56.400 0.012 0.000 0.856 219 E CB 1.121 30.794 29.700 -0.044 0.000 1.159 219 E HN 0.132 nan 8.360 nan 0.000 0.401 220 K N -0.197 120.210 120.400 0.012 0.000 2.444 220 K HA 0.092 4.485 4.320 0.122 0.000 0.193 220 K C 0.219 176.754 176.600 -0.109 0.000 1.024 220 K CA 0.074 56.350 56.287 -0.019 0.000 1.077 220 K CB -0.095 32.397 32.500 -0.013 0.000 0.833 220 K HN 0.226 nan 8.250 nan 0.000 0.517 221 V N -2.246 117.548 119.914 -0.200 0.000 3.159 221 V HA 0.423 4.616 4.120 0.122 0.000 0.308 221 V C -0.242 175.388 176.094 -0.772 0.000 1.190 221 V CA -0.946 61.110 62.300 -0.405 0.000 1.037 221 V CB 1.370 32.986 31.823 -0.345 0.000 1.060 221 V HN 0.246 nan 8.190 nan 0.000 0.437 222 T N -0.244 113.595 114.554 -1.192 0.000 2.900 222 T HA 0.707 5.130 4.350 0.122 0.000 0.307 222 T C 0.294 174.189 174.700 -1.342 0.000 1.065 222 T CA 0.351 61.218 62.100 -2.055 0.000 1.105 222 T CB 0.842 68.159 68.868 -2.585 0.000 0.979 222 T HN 2.128 nan 8.240 nan 0.000 0.544 223 G N 0.393 108.550 108.800 -1.071 0.000 2.667 223 G HA2 0.396 4.429 3.960 0.122 0.000 0.294 223 G HA3 0.396 4.429 3.960 0.122 0.000 0.294 223 G C -1.618 173.357 174.900 0.125 0.000 1.467 223 G CA -0.840 43.933 45.100 -0.544 0.000 0.852 223 G HN 0.974 nan 8.290 nan 0.000 0.521 224 H N 0.915 120.119 119.070 0.223 0.000 2.610 224 H HA 0.172 4.801 4.556 0.122 0.000 0.336 224 H C 1.414 177.022 175.328 0.468 0.000 1.087 224 H CA -0.032 56.255 56.048 0.398 0.000 1.405 224 H CB 1.750 31.675 29.762 0.271 0.000 1.460 224 H HN 0.588 nan 8.280 nan 0.000 0.538 225 N N 2.143 120.979 118.700 0.226 0.000 2.149 225 N HA -0.182 4.631 4.740 0.122 0.000 0.188 225 N C 0.012 175.864 175.510 0.570 0.000 1.019 225 N CA 1.478 54.732 53.050 0.341 0.000 0.857 225 N CB 0.224 38.772 38.487 0.102 0.000 0.997 225 N HN 0.317 nan 8.380 nan 0.000 0.426 226 S N -0.319 115.840 115.700 0.764 0.000 2.605 226 S HA 0.309 4.853 4.470 0.122 0.000 0.142 226 S C -2.945 171.811 174.600 0.260 0.000 1.452 226 S CA -1.154 57.407 58.200 0.602 0.000 1.240 226 S CB 0.417 63.895 63.200 0.463 0.000 1.538 226 S HN 0.136 nan 8.310 nan 0.000 0.394 227 P HA 0.189 nan 4.420 nan 0.000 0.279 227 P C 0.867 177.973 177.300 -0.324 0.000 1.239 227 P CA -0.578 62.398 63.100 -0.206 0.000 0.789 227 P CB 1.195 32.838 31.700 -0.095 0.000 0.933 228 L N 3.497 124.480 121.223 -0.399 0.000 2.072 228 L HA 0.067 4.481 4.340 0.122 0.000 0.205 228 L C 0.212 176.563 176.870 -0.867 0.000 1.079 228 L CA 1.773 56.196 54.840 -0.696 0.000 0.752 228 L CB -0.812 40.741 42.059 -0.843 0.000 0.906 228 L HN 0.298 nan 8.230 nan 0.000 0.436 229 Y N -0.895 119.276 120.300 -0.215 0.000 2.634 229 Y HA 0.394 5.017 4.550 0.123 0.000 0.340 229 Y C 0.139 175.960 175.900 -0.131 0.000 1.058 229 Y CA -1.671 56.331 58.100 -0.163 0.000 1.081 229 Y CB 0.679 39.074 38.460 -0.108 0.000 1.295 229 Y HN -0.082 nan 8.280 nan 0.000 0.487 230 K N 1.077 121.534 120.400 0.094 0.000 2.149 230 K HA 0.438 4.832 4.320 0.122 0.000 0.245 230 K C -0.548 176.078 176.600 0.043 0.000 1.024 230 K CA -0.658 55.651 56.287 0.037 0.000 0.899 230 K CB 0.829 33.345 32.500 0.027 0.000 1.038 230 K HN 0.627 nan 8.250 nan 0.000 0.496 231 R N 0.772 121.287 120.500 0.025 0.000 2.500 231 R HA -0.003 4.411 4.340 0.122 0.000 0.277 231 R C 1.544 177.847 176.300 0.005 0.000 1.026 231 R CA -0.248 55.860 56.100 0.014 0.000 1.058 231 R CB 1.178 31.477 30.300 -0.002 0.000 1.078 231 R HN 0.890 nan 8.270 nan 0.000 0.509 232 Q N 1.160 120.960 119.800 -0.001 0.000 2.112 232 Q HA -0.248 4.165 4.340 0.122 0.000 0.206 232 Q C 0.654 176.649 176.000 -0.009 0.000 0.987 232 Q CA 1.971 57.770 55.803 -0.007 0.000 0.858 232 Q CB -0.160 28.573 28.738 -0.009 0.000 0.905 232 Q HN 0.577 nan 8.270 nan 0.000 0.420 233 E N 1.390 121.583 120.200 -0.012 0.000 2.338 233 E HA -0.045 4.378 4.350 0.122 0.000 0.197 233 E C -0.253 176.339 176.600 -0.014 0.000 1.007 233 E CA 0.694 57.083 56.400 -0.017 0.000 0.849 233 E CB 0.064 29.747 29.700 -0.028 0.000 0.774 233 E HN 0.501 nan 8.360 nan 0.000 0.506 234 E N 0.641 120.837 120.200 -0.006 0.000 2.283 234 E HA 0.338 4.761 4.350 0.122 0.000 0.278 234 E C -0.346 176.257 176.600 0.005 0.000 1.027 234 E CA -0.312 56.090 56.400 0.004 0.000 0.843 234 E CB 1.260 30.971 29.700 0.019 0.000 1.062 234 E HN 0.081 nan 8.360 nan 0.000 0.401 235 S N 1.111 116.815 115.700 0.007 0.000 2.671 235 S HA 0.813 5.357 4.470 0.122 0.000 0.277 235 S C 0.472 175.077 174.600 0.008 0.000 1.165 235 S CA -0.472 57.731 58.200 0.005 0.000 0.822 235 S CB 1.485 64.684 63.200 -0.000 0.000 1.150 235 S HN 0.847 nan 8.310 nan 0.000 0.479 236 G N 1.303 110.106 108.800 0.005 0.000 2.566 236 G HA2 0.023 4.056 3.960 0.122 0.000 0.280 236 G HA3 0.023 4.056 3.960 0.122 0.000 0.280 236 G C 1.116 176.021 174.900 0.009 0.000 1.225 236 G CA 0.933 46.035 45.100 0.005 0.000 0.966 236 G HN 1.974 nan 8.290 nan 0.000 0.560 237 A N -0.693 122.133 122.820 0.010 0.000 1.948 237 A HA 0.171 4.564 4.320 0.122 0.000 0.220 237 A C 3.059 180.661 177.584 0.029 0.000 1.177 237 A CA 3.804 55.849 52.037 0.013 0.000 0.636 237 A CB -1.104 17.902 19.000 0.010 0.000 0.815 237 A HN 2.370 nan 8.150 nan 0.000 0.449 238 A N -0.308 122.536 122.820 0.039 0.000 1.972 238 A HA 0.164 4.557 4.320 0.122 0.000 0.219 238 A C 2.348 179.962 177.584 0.051 0.000 1.169 238 A CA 1.856 53.932 52.037 0.064 0.000 0.635 238 A CB -0.854 18.184 19.000 0.063 0.000 0.810 238 A HN 1.178 nan 8.150 nan 0.000 0.446 239 A N -0.998 121.839 122.820 0.028 0.000 2.216 239 A HA 0.104 4.497 4.320 0.122 0.000 0.214 239 A C 1.978 179.564 177.584 0.005 0.000 1.160 239 A CA 1.479 53.526 52.037 0.016 0.000 0.725 239 A CB -0.392 18.615 19.000 0.013 0.000 0.784 239 A HN 0.373 nan 8.150 nan 0.000 0.472 240 S N -0.615 115.092 115.700 0.010 0.000 2.540 240 S HA 0.272 4.815 4.470 0.122 0.000 0.218 240 S C 0.522 175.120 174.600 -0.002 0.000 0.977 240 S CA -0.282 57.924 58.200 0.010 0.000 0.918 240 S CB -0.067 63.150 63.200 0.028 0.000 0.806 240 S HN 0.494 nan 8.310 nan 0.000 0.496 241 L N 3.840 125.041 121.223 -0.036 0.000 2.583 241 L HA 0.316 4.729 4.340 0.122 0.000 0.239 241 L C -0.192 176.314 176.870 -0.607 0.000 1.347 241 L CA -0.400 54.378 54.840 -0.104 0.000 1.246 241 L CB -1.166 40.851 42.059 -0.069 0.000 1.496 241 L HN 0.364 nan 8.230 nan 0.000 0.413 242 N N -2.884 115.245 118.700 -0.952 0.000 2.823 242 N HA 0.249 5.062 4.740 0.122 0.000 0.251 242 N C 0.280 175.194 175.510 -0.993 0.000 1.392 242 N CA -0.964 51.396 53.050 -1.150 0.000 0.864 242 N CB 1.165 39.372 38.487 -0.466 0.000 1.481 242 N HN -0.252 nan 8.380 nan 0.000 0.508 243 V N -0.038 119.455 119.914 -0.702 0.000 2.255 243 V HA -0.278 3.915 4.120 0.122 0.000 0.247 243 V C 1.822 177.804 176.094 -0.188 0.000 1.051 243 V CA 2.540 64.693 62.300 -0.244 0.000 1.018 243 V CB -0.915 30.740 31.823 -0.280 0.000 0.641 243 V HN 0.953 nan 8.190 nan 0.000 0.445 244 D N 0.124 120.314 120.400 -0.349 0.000 2.123 244 D HA -0.182 4.531 4.640 0.122 0.000 0.196 244 D C 2.070 178.409 176.300 0.066 0.000 0.992 244 D CA 1.663 55.597 54.000 -0.109 0.000 0.833 244 D CB -0.201 40.564 40.800 -0.058 0.000 0.954 244 D HN 0.393 nan 8.370 nan 0.000 0.455 245 A N 0.285 123.108 122.820 0.005 0.000 1.933 245 A HA 0.058 4.452 4.320 0.122 0.000 0.218 245 A C 2.371 180.023 177.584 0.114 0.000 1.175 245 A CA 2.126 54.195 52.037 0.052 0.000 0.628 245 A CB -1.027 17.978 19.000 0.009 0.000 0.814 245 A HN 0.350 nan 8.150 nan 0.000 0.444 246 A N -0.630 122.286 122.820 0.161 0.000 1.898 246 A HA 0.045 4.438 4.320 0.122 0.000 0.216 246 A C 2.230 179.998 177.584 0.308 0.000 1.181 246 A CA 1.675 53.882 52.037 0.283 0.000 0.620 246 A CB -0.866 18.372 19.000 0.397 0.000 0.819 246 A HN 0.352 nan 8.150 nan 0.000 0.442 247 V N 0.096 120.155 119.914 0.242 0.000 2.295 247 V HA -0.258 3.935 4.120 0.122 0.000 0.246 247 V C 2.742 178.971 176.094 0.225 0.000 1.049 247 V CA 2.037 64.486 62.300 0.248 0.000 1.024 247 V CB -0.767 31.225 31.823 0.281 0.000 0.648 247 V HN 0.527 nan 8.190 nan 0.000 0.447 248 Q N -0.189 119.722 119.800 0.186 0.000 2.135 248 Q HA -0.276 4.137 4.340 0.122 0.000 0.204 248 Q C 2.197 178.257 176.000 0.099 0.000 0.981 248 Q CA 1.987 57.869 55.803 0.132 0.000 0.856 248 Q CB -0.513 28.292 28.738 0.112 0.000 0.902 248 Q HN 0.784 nan 8.270 nan 0.000 0.425 249 Q N -0.692 119.166 119.800 0.097 0.000 2.020 249 Q HA -0.181 4.232 4.340 0.122 0.000 0.202 249 Q C 1.711 177.670 176.000 -0.067 0.000 0.982 249 Q CA 1.422 57.222 55.803 -0.004 0.000 0.838 249 Q CB -0.167 28.555 28.738 -0.027 0.000 0.899 249 Q HN 0.399 nan 8.270 nan 0.000 0.423 250 W N 0.673 121.979 121.300 0.010 0.000 2.402 250 W HA -0.064 4.667 4.660 0.119 0.000 0.286 250 W C 2.032 178.560 176.519 0.015 0.000 1.221 250 W CA 0.694 58.040 57.345 0.001 0.000 1.257 250 W CB -0.115 29.340 29.460 -0.007 0.000 1.120 250 W HN 0.195 nan 8.180 nan 0.000 0.551 251 L N -0.385 120.959 121.223 0.201 0.000 2.072 251 L HA -0.198 4.215 4.340 0.122 0.000 0.205 251 L C 2.773 179.682 176.870 0.065 0.000 1.079 251 L CA 1.071 55.987 54.840 0.127 0.000 0.752 251 L CB -1.002 41.119 42.059 0.104 0.000 0.906 251 L HN -0.028 nan 8.230 nan 0.000 0.436 252 Q N 1.278 121.100 119.800 0.037 0.000 2.124 252 Q HA -0.206 4.207 4.340 0.122 0.000 0.202 252 Q C 1.780 177.765 176.000 -0.025 0.000 0.977 252 Q CA 1.601 57.406 55.803 0.004 0.000 0.850 252 Q CB 0.044 28.778 28.738 -0.006 0.000 0.901 252 Q HN 0.436 nan 8.270 nan 0.000 0.429 253 K N -1.182 119.179 120.400 -0.065 0.000 2.525 253 K HA 0.054 4.448 4.320 0.122 0.000 0.192 253 K C 0.743 177.314 176.600 -0.048 0.000 1.029 253 K CA 0.525 56.749 56.287 -0.105 0.000 1.029 253 K CB 0.268 32.618 32.500 -0.250 0.000 0.814 253 K HN 0.419 nan 8.250 nan 0.000 0.503 254 G N 0.796 109.601 108.800 0.008 0.000 2.205 254 G HA2 -0.175 3.858 3.960 0.122 0.000 0.180 254 G HA3 -0.175 3.858 3.960 0.122 0.000 0.180 254 G C 0.027 174.979 174.900 0.087 0.000 1.004 254 G CA -0.500 44.624 45.100 0.040 0.000 0.670 254 G HN 0.208 nan 8.290 nan 0.000 0.496 255 T N 3.210 117.846 114.554 0.137 0.000 2.761 255 T HA 0.501 4.924 4.350 0.122 0.000 0.296 255 T C -2.234 172.542 174.700 0.126 0.000 0.934 255 T CA -0.673 61.535 62.100 0.179 0.000 1.091 255 T CB 1.744 70.788 68.868 0.293 0.000 0.896 255 T HN 0.050 nan 8.240 nan 0.000 0.515 256 P HA 0.171 nan 4.420 nan 0.000 0.268 256 P C 0.538 177.883 177.300 0.075 0.000 1.204 256 P CA -0.182 62.963 63.100 0.076 0.000 0.768 256 P CB 0.489 32.231 31.700 0.070 0.000 0.842 257 A N 3.444 126.297 122.820 0.056 0.000 1.908 257 A HA -0.216 4.177 4.320 0.122 0.000 0.218 257 A C 2.150 179.756 177.584 0.036 0.000 1.181 257 A CA 2.362 54.425 52.037 0.044 0.000 0.627 257 A CB -1.685 17.327 19.000 0.020 0.000 0.818 257 A HN 0.603 nan 8.150 nan 0.000 0.445 258 S N -0.345 115.375 115.700 0.033 0.000 2.440 258 S HA -0.148 4.396 4.470 0.122 0.000 0.238 258 S C 1.618 176.242 174.600 0.040 0.000 1.010 258 S CA 1.565 59.780 58.200 0.026 0.000 0.972 258 S CB -0.282 62.934 63.200 0.027 0.000 0.774 258 S HN 0.647 nan 8.310 nan 0.000 0.501 259 K N -0.119 120.323 120.400 0.070 0.000 2.356 259 K HA 0.290 4.683 4.320 0.122 0.000 0.195 259 K C -0.086 176.578 176.600 0.107 0.000 1.037 259 K CA -0.207 56.145 56.287 0.109 0.000 1.014 259 K CB -0.022 32.554 32.500 0.126 0.000 0.815 259 K HN 0.284 nan 8.250 nan 0.000 0.507 260 L N 2.558 123.825 121.223 0.072 0.000 2.315 260 L HA 0.174 4.587 4.340 0.122 0.000 0.283 260 L C -0.746 176.139 176.870 0.025 0.000 1.089 260 L CA -0.011 54.857 54.840 0.047 0.000 0.833 260 L CB 0.413 42.508 42.059 0.061 0.000 1.170 260 L HN -0.058 nan 8.230 nan 0.000 0.442 261 I N 6.408 126.991 120.570 0.023 0.000 2.339 261 I HA 0.187 4.430 4.170 0.122 0.000 0.290 261 I C -0.248 175.874 176.117 0.009 0.000 0.994 261 I CA -0.899 60.408 61.300 0.013 0.000 1.191 261 I CB 1.196 39.220 38.000 0.040 0.000 1.343 261 I HN 0.452 nan 8.210 nan 0.000 0.458 262 L N 6.787 128.017 121.223 0.012 0.000 2.385 262 L HA 0.470 4.883 4.340 0.122 0.000 0.281 262 L C 0.825 177.718 176.870 0.039 0.000 1.106 262 L CA 0.189 55.042 54.840 0.022 0.000 0.856 262 L CB 0.364 42.453 42.059 0.049 0.000 1.186 262 L HN 0.712 nan 8.230 nan 0.000 0.453 263 G N 6.671 115.503 108.800 0.053 0.000 2.398 263 G HA2 0.411 4.444 3.960 0.122 0.000 0.246 263 G HA3 0.411 4.444 3.960 0.122 0.000 0.246 263 G C -0.365 174.686 174.900 0.251 0.000 1.289 263 G CA -0.576 44.640 45.100 0.193 0.000 0.869 263 G HN 0.578 nan 8.290 nan 0.000 0.543 264 M N 3.818 123.600 119.600 0.303 0.000 2.327 264 M HA 0.323 4.876 4.480 0.122 0.000 0.298 264 M C -2.745 173.755 176.300 0.334 0.000 1.065 264 M CA -2.130 53.261 55.300 0.152 0.000 0.916 264 M CB 2.636 34.979 32.600 -0.428 0.000 1.630 264 M HN 0.264 nan 8.290 nan 0.000 0.442 265 P HA 0.282 nan 4.420 nan 0.000 0.296 265 P C 0.132 177.554 177.300 0.203 0.000 1.306 265 P CA -0.202 62.934 63.100 0.060 0.000 0.818 265 P CB 0.719 32.141 31.700 -0.465 0.000 0.969 266 T N 0.259 114.975 114.554 0.270 0.000 3.251 266 T HA 0.307 4.731 4.350 0.122 0.000 0.259 266 T C 0.208 175.047 174.700 0.232 0.000 0.998 266 T CA -0.273 61.935 62.100 0.180 0.000 0.905 266 T CB -1.207 67.784 68.868 0.205 0.000 1.067 266 T HN 0.490 nan 8.240 nan 0.000 0.569 267 Y N -1.992 118.393 120.300 0.141 0.000 2.644 267 Y HA 0.855 5.478 4.550 0.121 0.000 0.338 267 Y C -0.129 175.862 175.900 0.151 0.000 1.119 267 Y CA -1.863 56.308 58.100 0.118 0.000 1.060 267 Y CB 0.952 39.478 38.460 0.110 0.000 1.294 267 Y HN 0.122 nan 8.280 nan 0.000 0.472 268 G N 0.812 109.715 108.800 0.172 0.000 2.630 268 G HA2 0.686 4.719 3.960 0.122 0.000 0.296 268 G HA3 0.686 4.719 3.960 0.122 0.000 0.296 268 G C -1.649 173.382 174.900 0.218 0.000 1.285 268 G CA -1.601 43.562 45.100 0.105 0.000 0.958 268 G HN 0.641 nan 8.290 nan 0.000 0.479 269 R N 0.288 120.883 120.500 0.159 0.000 2.387 269 R HA 0.506 4.920 4.340 0.122 0.000 0.314 269 R C -0.203 176.169 176.300 0.120 0.000 0.958 269 R CA -0.453 55.725 56.100 0.130 0.000 0.846 269 R CB 1.849 32.202 30.300 0.090 0.000 1.147 269 R HN 0.670 nan 8.270 nan 0.000 0.447 270 S N 2.265 117.981 115.700 0.027 0.000 2.608 270 S HA 0.711 5.255 4.470 0.122 0.000 0.291 270 S C -0.511 174.024 174.600 -0.108 0.000 1.146 270 S CA -0.588 57.700 58.200 0.147 0.000 1.043 270 S CB 1.052 64.361 63.200 0.182 0.000 1.037 270 S HN 0.357 nan 8.310 nan 0.000 0.520 271 F N -0.524 119.568 119.950 0.236 0.000 2.599 271 F HA 0.514 5.114 4.527 0.122 0.000 0.311 271 F C 0.286 176.177 175.800 0.151 0.000 1.076 271 F CA -0.727 57.348 58.000 0.125 0.000 0.937 271 F CB 2.288 41.291 39.000 0.005 0.000 1.282 271 F HN 0.509 nan 8.300 nan 0.000 0.460 272 T N 3.439 118.165 114.554 0.287 0.000 2.767 272 T HA 0.562 4.985 4.350 0.122 0.000 0.284 272 T C -0.167 174.621 174.700 0.146 0.000 0.973 272 T CA -0.498 61.721 62.100 0.198 0.000 0.996 272 T CB 0.463 69.409 68.868 0.128 0.000 0.927 272 T HN 0.284 nan 8.240 nan 0.000 0.456 273 L N 2.357 123.651 121.223 0.118 0.000 2.395 273 L HA 0.382 4.795 4.340 0.122 0.000 0.269 273 L C 1.749 178.625 176.870 0.010 0.000 1.133 273 L CA -0.634 54.219 54.840 0.023 0.000 0.812 273 L CB 0.558 42.636 42.059 0.031 0.000 1.125 273 L HN 0.775 nan 8.230 nan 0.000 0.452 274 A N 1.658 124.458 122.820 -0.032 0.000 1.930 274 A HA -0.053 4.341 4.320 0.122 0.000 0.217 274 A C 1.093 178.670 177.584 -0.013 0.000 1.175 274 A CA 1.240 53.264 52.037 -0.021 0.000 0.627 274 A CB -0.015 18.959 19.000 -0.043 0.000 0.815 274 A HN 0.566 nan 8.150 nan 0.000 0.443 275 S N -1.626 114.061 115.700 -0.022 0.000 2.677 275 S HA 0.372 4.916 4.470 0.122 0.000 0.283 275 S C 0.817 175.418 174.600 0.001 0.000 1.159 275 S CA 0.101 58.295 58.200 -0.009 0.000 1.001 275 S CB 1.424 64.612 63.200 -0.021 0.000 1.032 275 S HN 0.641 nan 8.310 nan 0.000 0.487 276 S N 2.921 118.640 115.700 0.032 0.000 2.500 276 S HA -0.112 4.431 4.470 0.122 0.000 0.239 276 S C 1.713 176.335 174.600 0.036 0.000 0.989 276 S CA 1.328 59.565 58.200 0.061 0.000 0.951 276 S CB -0.529 62.723 63.200 0.087 0.000 0.759 276 S HN 0.947 nan 8.310 nan 0.000 0.523 277 S N 0.133 115.840 115.700 0.012 0.000 2.527 277 S HA 0.096 4.639 4.470 0.122 0.000 0.222 277 S C 0.231 174.810 174.600 -0.034 0.000 0.985 277 S CA 0.163 58.364 58.200 0.002 0.000 0.921 277 S CB -0.222 62.981 63.200 0.004 0.000 0.772 277 S HN 0.434 nan 8.310 nan 0.000 0.529 278 D N 1.860 122.222 120.400 -0.063 0.000 2.446 278 D HA 0.311 5.024 4.640 0.122 0.000 0.251 278 D C 0.202 176.408 176.300 -0.157 0.000 1.137 278 D CA -0.194 53.744 54.000 -0.103 0.000 0.890 278 D CB 1.536 42.275 40.800 -0.102 0.000 1.071 278 D HN 0.245 nan 8.370 nan 0.000 0.528 279 T N 0.222 114.652 114.554 -0.207 0.000 3.182 279 T HA 0.172 4.595 4.350 0.122 0.000 0.277 279 T C 0.980 175.641 174.700 -0.065 0.000 1.013 279 T CA -0.673 61.283 62.100 -0.239 0.000 0.900 279 T CB 0.091 68.449 68.868 -0.849 0.000 1.098 279 T HN 0.331 nan 8.240 nan 0.000 0.543 280 R N 0.547 120.978 120.500 -0.115 0.000 2.652 280 R HA 0.510 4.923 4.340 0.122 0.000 0.271 280 R C -0.609 175.548 176.300 -0.238 0.000 1.129 280 R CA -0.643 55.424 56.100 -0.056 0.000 1.200 280 R CB -0.006 30.261 30.300 -0.056 0.000 1.146 280 R HN 0.039 nan 8.270 nan 0.000 0.581 281 V N 0.965 120.756 119.914 -0.206 0.000 2.479 281 V HA 0.300 4.493 4.120 0.122 0.000 0.281 281 V C 1.348 177.220 176.094 -0.370 0.000 1.031 281 V CA 1.210 63.313 62.300 -0.328 0.000 1.038 281 V CB 0.240 31.981 31.823 -0.137 0.000 0.981 281 V HN 1.113 nan 8.190 nan 0.000 0.478 282 G N 3.732 112.203 108.800 -0.547 0.000 2.184 282 G HA2 -0.046 3.987 3.960 0.122 0.000 0.206 282 G HA3 -0.046 3.987 3.960 0.122 0.000 0.206 282 G C 0.350 175.012 174.900 -0.397 0.000 0.995 282 G CA -0.012 44.838 45.100 -0.417 0.000 0.651 282 G HN 1.362 nan 8.290 nan 0.000 0.511 283 A N 0.730 123.257 122.820 -0.490 0.000 2.407 283 A HA 0.688 5.081 4.320 0.122 0.000 0.248 283 A C -1.712 175.636 177.584 -0.394 0.000 1.082 283 A CA -0.794 51.008 52.037 -0.392 0.000 0.785 283 A CB 0.156 18.915 19.000 -0.401 0.000 1.020 283 A HN 0.141 nan 8.150 nan 0.000 0.489 284 P HA 0.286 nan 4.420 nan 0.000 0.265 284 P C -0.516 176.656 177.300 -0.212 0.000 1.193 284 P CA 0.633 63.611 63.100 -0.204 0.000 0.765 284 P CB 0.776 32.399 31.700 -0.129 0.000 0.823 285 A N 2.310 125.024 122.820 -0.176 0.000 2.413 285 A HA 0.601 4.994 4.320 0.122 0.000 0.307 285 A C 0.823 178.405 177.584 -0.003 0.000 1.087 285 A CA -0.191 51.792 52.037 -0.091 0.000 0.750 285 A CB 0.941 19.894 19.000 -0.078 0.000 1.296 285 A HN 0.516 nan 8.150 nan 0.000 0.423 286 T N -2.007 112.572 114.554 0.041 0.000 3.023 286 T HA 0.546 4.969 4.350 0.122 0.000 0.253 286 T C 0.810 175.548 174.700 0.064 0.000 1.038 286 T CA 0.914 63.040 62.100 0.043 0.000 0.962 286 T CB -0.076 68.814 68.868 0.036 0.000 1.018 286 T HN 2.332 nan 8.240 nan 0.000 0.521 287 G N 1.402 110.257 108.800 0.093 0.000 2.351 287 G HA2 0.364 4.397 3.960 0.122 0.000 0.279 287 G HA3 0.364 4.397 3.960 0.122 0.000 0.279 287 G C -0.807 174.126 174.900 0.055 0.000 1.297 287 G CA -0.382 44.762 45.100 0.074 0.000 0.886 287 G HN 0.788 nan 8.290 nan 0.000 0.493 288 S N -0.541 115.167 115.700 0.012 0.000 2.576 288 S HA 0.563 5.106 4.470 0.122 0.000 0.272 288 S C 1.013 175.638 174.600 0.042 0.000 1.352 288 S CA 0.536 58.718 58.200 -0.031 0.000 1.021 288 S CB 1.083 64.283 63.200 -0.001 0.000 0.887 288 S HN 1.977 nan 8.310 nan 0.000 0.542 289 G N 0.526 109.358 108.800 0.053 0.000 2.580 289 G HA2 0.460 4.493 3.960 0.122 0.000 0.278 289 G HA3 0.460 4.493 3.960 0.122 0.000 0.278 289 G C -0.247 174.724 174.900 0.119 0.000 1.212 289 G CA -0.816 44.369 45.100 0.142 0.000 0.939 289 G HN 0.804 nan 8.290 nan 0.000 0.513 290 T N 2.471 117.104 114.554 0.132 0.000 2.928 290 T HA 0.245 4.668 4.350 0.122 0.000 0.305 290 T C -1.993 172.773 174.700 0.111 0.000 1.035 290 T CA -0.138 62.023 62.100 0.101 0.000 1.145 290 T CB 0.857 69.772 68.868 0.078 0.000 0.963 290 T HN 0.220 nan 8.240 nan 0.000 0.545 291 P HA 0.206 nan 4.420 nan 0.000 0.266 291 P C 0.421 177.786 177.300 0.109 0.000 1.195 291 P CA -0.151 63.007 63.100 0.096 0.000 0.768 291 P CB 0.360 32.106 31.700 0.078 0.000 0.838 292 G N 3.262 112.142 108.800 0.133 0.000 2.527 292 G HA2 0.193 4.226 3.960 0.122 0.000 0.248 292 G HA3 0.193 4.226 3.960 0.122 0.000 0.248 292 G C -1.665 173.305 174.900 0.116 0.000 1.231 292 G CA -1.013 44.181 45.100 0.157 0.000 0.838 292 G HN 0.328 nan 8.290 nan 0.000 0.570 293 P HA -0.080 nan 4.420 nan 0.000 0.218 293 P C 0.978 178.134 177.300 -0.239 0.000 1.148 293 P CA 1.271 64.277 63.100 -0.157 0.000 0.822 293 P CB 0.089 31.595 31.700 -0.324 0.000 0.784 294 F N -1.386 118.702 119.950 0.229 0.000 2.553 294 F HA 0.046 4.646 4.527 0.122 0.000 0.282 294 F C 2.308 178.257 175.800 0.247 0.000 1.089 294 F CA 1.174 59.331 58.000 0.262 0.000 1.411 294 F CB -1.283 37.965 39.000 0.414 0.000 1.125 294 F HN -0.153 nan 8.300 nan 0.000 0.610 295 T N -2.348 112.449 114.554 0.407 0.000 3.043 295 T HA 0.000 4.424 4.350 0.122 0.000 0.263 295 T C 0.779 175.613 174.700 0.223 0.000 1.094 295 T CA 0.045 62.324 62.100 0.298 0.000 1.127 295 T CB -0.542 68.460 68.868 0.222 0.000 0.905 295 T HN 0.138 nan 8.240 nan 0.000 0.490 296 K N 1.671 122.180 120.400 0.182 0.000 3.490 296 K HA -0.198 4.195 4.320 0.122 0.000 0.273 296 K C -0.242 176.430 176.600 0.120 0.000 0.916 296 K CA 0.760 57.126 56.287 0.132 0.000 0.718 296 K CB -1.459 31.115 32.500 0.123 0.000 1.477 296 K HN 0.764 nan 8.250 nan 0.000 0.452 297 E N 0.383 120.653 120.200 0.117 0.000 2.528 297 E HA 0.227 4.651 4.350 0.122 0.000 0.277 297 E C 0.048 176.702 176.600 0.090 0.000 0.980 297 E CA -0.398 56.062 56.400 0.101 0.000 0.796 297 E CB 0.977 30.743 29.700 0.111 0.000 1.427 297 E HN 0.368 nan 8.360 nan 0.000 0.394 298 G N 1.552 110.399 108.800 0.078 0.000 2.265 298 G HA2 0.326 4.359 3.960 0.122 0.000 0.240 298 G HA3 0.326 4.359 3.960 0.122 0.000 0.240 298 G C 1.004 175.937 174.900 0.056 0.000 1.270 298 G CA 0.624 45.766 45.100 0.070 0.000 0.901 298 G HN 0.993 nan 8.290 nan 0.000 0.507 299 G N 1.049 109.873 108.800 0.040 0.000 2.238 299 G HA2 0.001 4.034 3.960 0.122 0.000 0.217 299 G HA3 0.001 4.034 3.960 0.122 0.000 0.217 299 G C 0.176 175.095 174.900 0.032 0.000 0.996 299 G CA 0.981 46.073 45.100 -0.015 0.000 0.632 299 G HN 1.820 nan 8.290 nan 0.000 0.503 300 M N -0.679 118.975 119.600 0.090 0.000 2.531 300 M HA 0.908 5.462 4.480 0.122 0.000 0.286 300 M C -1.297 175.083 176.300 0.134 0.000 1.232 300 M CA -0.985 54.403 55.300 0.147 0.000 0.877 300 M CB 2.018 34.699 32.600 0.135 0.000 1.726 300 M HN 0.139 nan 8.290 nan 0.000 0.463 301 L N 1.808 123.118 121.223 0.144 0.000 2.472 301 L HA 0.924 5.337 4.340 0.122 0.000 0.260 301 L C -0.377 176.510 176.870 0.028 0.000 0.963 301 L CA -1.273 53.605 54.840 0.063 0.000 0.829 301 L CB 2.258 44.322 42.059 0.008 0.000 1.348 301 L HN 1.105 nan 8.230 nan 0.000 0.408 302 A N 0.814 123.549 122.820 -0.142 0.000 2.366 302 A HA 0.134 4.527 4.320 0.122 0.000 0.249 302 A C 0.458 177.874 177.584 -0.281 0.000 1.084 302 A CA 0.160 52.022 52.037 -0.291 0.000 0.794 302 A CB 0.061 18.485 19.000 -0.959 0.000 1.034 302 A HN 0.779 nan 8.150 nan 0.000 0.491 303 Y N 1.378 121.540 120.300 -0.230 0.000 2.207 303 Y HA -0.330 4.293 4.550 0.122 0.000 0.287 303 Y C 1.923 177.688 175.900 -0.224 0.000 1.156 303 Y CA 2.703 60.696 58.100 -0.180 0.000 1.182 303 Y CB -0.757 37.669 38.460 -0.057 0.000 0.979 303 Y HN 0.790 nan 8.280 nan 0.000 0.521 304 Y N -1.262 118.937 120.300 -0.169 0.000 2.574 304 Y HA 0.066 4.689 4.550 0.121 0.000 0.294 304 Y C 1.584 177.324 175.900 -0.267 0.000 1.142 304 Y CA 0.929 58.802 58.100 -0.378 0.000 1.314 304 Y CB -0.837 37.392 38.460 -0.385 0.000 0.991 304 Y HN 0.169 nan 8.280 nan 0.000 0.555 305 E N 0.483 120.517 120.200 -0.276 0.000 2.447 305 E HA 0.019 4.442 4.350 0.122 0.000 0.195 305 E C 1.604 178.084 176.600 -0.200 0.000 1.028 305 E CA 0.776 57.151 56.400 -0.042 0.000 0.876 305 E CB 0.506 30.215 29.700 0.016 0.000 0.885 305 E HN 0.559 nan 8.360 nan 0.000 0.500 306 V N -2.121 117.450 119.914 -0.572 0.000 3.548 306 V HA 0.043 4.236 4.120 0.122 0.000 0.279 306 V C 2.081 177.549 176.094 -1.042 0.000 1.446 306 V CA 0.137 61.767 62.300 -1.116 0.000 1.023 306 V CB -0.427 30.593 31.823 -1.338 0.000 0.820 306 V HN 0.426 nan 8.190 nan 0.000 0.438 307 c N -0.217 117.889 118.600 -0.823 0.000 2.472 307 c HA 0.238 4.881 4.570 0.122 0.000 0.278 307 c C 1.807 175.665 174.090 -0.387 0.000 1.447 307 c CA 0.704 56.616 56.329 -0.695 0.000 1.773 307 c CB -1.446 40.476 42.510 -0.981 0.000 1.793 307 c HN 0.488 nan 8.230 nan 0.000 0.544 308 S N -0.674 114.867 115.700 -0.266 0.000 2.741 308 S HA 0.253 4.796 4.470 0.122 0.000 0.247 308 S C -0.055 174.603 174.600 0.096 0.000 1.050 308 S CA -0.606 57.541 58.200 -0.088 0.000 1.025 308 S CB -0.222 62.922 63.200 -0.092 0.000 0.897 308 S HN 0.648 nan 8.310 nan 0.000 0.508 313 G N 0.750 109.539 108.800 -0.018 0.000 2.148 313 G HA2 -0.199 3.835 3.960 0.122 0.000 0.254 313 G HA3 -0.199 3.835 3.960 0.122 0.000 0.254 313 G C 0.054 174.933 174.900 -0.036 0.000 0.981 313 G CA 0.417 45.496 45.100 -0.035 0.000 0.670 313 G HN 0.924 nan 8.290 nan 0.000 0.528 314 A N -0.847 121.973 122.820 -0.000 0.000 2.256 314 A HA 0.899 5.293 4.320 0.122 0.000 0.318 314 A C 0.286 177.770 177.584 -0.166 0.000 1.103 314 A CA 0.435 52.473 52.037 0.001 0.000 0.860 314 A CB 1.180 20.347 19.000 0.279 0.000 1.182 314 A HN 0.709 nan 8.150 nan 0.000 0.501 315 T N 1.373 115.666 114.554 -0.435 0.000 2.809 315 T HA 0.423 4.846 4.350 0.122 0.000 0.284 315 T C -0.399 173.926 174.700 -0.626 0.000 0.992 315 T CA -0.420 61.316 62.100 -0.606 0.000 0.957 315 T CB 0.789 69.074 68.868 -0.972 0.000 0.942 315 T HN 0.616 nan 8.240 nan 0.000 0.439 316 K N 3.195 123.386 120.400 -0.347 0.000 2.159 316 K HA 0.511 4.904 4.320 0.122 0.000 0.266 316 K C -0.584 175.831 176.600 -0.308 0.000 0.975 316 K CA -0.512 55.603 56.287 -0.285 0.000 0.865 316 K CB 0.974 33.400 32.500 -0.124 0.000 1.087 316 K HN 0.592 nan 8.250 nan 0.000 0.446 317 Q N 2.243 121.758 119.800 -0.474 0.000 2.544 317 Q HA 0.459 4.872 4.340 0.122 0.000 0.291 317 Q C -1.117 174.663 176.000 -0.367 0.000 1.068 317 Q CA -1.152 54.406 55.803 -0.409 0.000 0.785 317 Q CB 2.567 31.026 28.738 -0.465 0.000 1.481 317 Q HN 0.473 nan 8.270 nan 0.000 0.430 318 R N 0.762 121.170 120.500 -0.153 0.000 2.562 318 R HA 0.515 4.928 4.340 0.122 0.000 0.298 318 R C -0.631 175.711 176.300 0.069 0.000 0.961 318 R CA -0.688 55.376 56.100 -0.059 0.000 0.881 318 R CB 1.407 31.675 30.300 -0.053 0.000 1.159 318 R HN 0.514 nan 8.270 nan 0.000 0.450 319 I N 4.221 124.870 120.570 0.132 0.000 2.347 319 I HA -0.048 4.195 4.170 0.122 0.000 0.294 319 I C 1.410 177.569 176.117 0.070 0.000 1.090 319 I CA -0.230 61.166 61.300 0.161 0.000 1.314 319 I CB 0.973 39.064 38.000 0.152 0.000 1.423 319 I HN 0.439 nan 8.210 nan 0.000 0.503 320 Q N 4.242 124.083 119.800 0.068 0.000 2.077 320 Q HA -0.221 4.193 4.340 0.122 0.000 0.206 320 Q C 1.423 177.447 176.000 0.040 0.000 0.989 320 Q CA 1.894 57.722 55.803 0.042 0.000 0.853 320 Q CB -0.232 28.529 28.738 0.038 0.000 0.907 320 Q HN 0.796 nan 8.270 nan 0.000 0.418 321 D N -0.611 119.815 120.400 0.043 0.000 2.323 321 D HA -0.092 4.621 4.640 0.122 0.000 0.209 321 D C 1.398 177.759 176.300 0.102 0.000 0.973 321 D CA 0.548 54.575 54.000 0.045 0.000 0.874 321 D CB -0.326 40.486 40.800 0.020 0.000 0.930 321 D HN 0.287 nan 8.370 nan 0.000 0.521 322 Q N -0.163 119.676 119.800 0.065 0.000 2.408 322 Q HA 0.093 4.507 4.340 0.122 0.000 0.205 322 Q C -0.058 175.917 176.000 -0.040 0.000 0.919 322 Q CA -0.012 55.806 55.803 0.026 0.000 0.932 322 Q CB 0.396 29.111 28.738 -0.039 0.000 1.058 322 Q HN -0.008 nan 8.270 nan 0.000 0.517 323 K N -0.287 120.109 120.400 -0.007 0.000 3.129 323 K HA -0.133 4.260 4.320 0.122 0.000 0.273 323 K C -0.486 176.043 176.600 -0.118 0.000 1.123 323 K CA 0.857 57.125 56.287 -0.033 0.000 0.800 323 K CB -2.782 29.726 32.500 0.013 0.000 1.238 323 K HN 0.294 nan 8.250 nan 0.000 0.492 324 V N -3.564 116.240 119.914 -0.185 0.000 3.114 324 V HA 0.842 5.035 4.120 0.122 0.000 0.308 324 V C -2.583 173.390 176.094 -0.203 0.000 1.168 324 V CA -2.188 59.938 62.300 -0.289 0.000 1.015 324 V CB 3.128 34.539 31.823 -0.686 0.000 1.050 324 V HN -0.082 nan 8.190 nan 0.000 0.433 325 P HA 0.609 nan 4.420 nan 0.000 0.285 325 P C -1.962 175.240 177.300 -0.164 0.000 1.280 325 P CA -0.373 62.559 63.100 -0.281 0.000 0.862 325 P CB 1.796 33.167 31.700 -0.547 0.000 1.153 326 Y N -0.600 119.584 120.300 -0.193 0.000 2.625 326 Y HA 0.819 5.442 4.550 0.122 0.000 0.338 326 Y C -1.530 174.326 175.900 -0.074 0.000 1.123 326 Y CA -1.441 56.530 58.100 -0.216 0.000 1.046 326 Y CB 1.506 39.566 38.460 -0.666 0.000 1.299 326 Y HN 0.355 nan 8.280 nan 0.000 0.464 327 I N 2.965 123.523 120.570 -0.021 0.000 2.802 327 I HA 0.702 4.946 4.170 0.122 0.000 0.298 327 I C -1.944 174.213 176.117 0.067 0.000 1.176 327 I CA -1.239 59.995 61.300 -0.110 0.000 1.025 327 I CB 2.162 40.058 38.000 -0.173 0.000 1.243 327 I HN 0.748 nan 8.210 nan 0.000 0.424 328 F N 4.759 124.774 119.950 0.108 0.000 2.613 328 F HA 0.765 5.365 4.527 0.122 0.000 0.310 328 F C -1.102 174.874 175.800 0.293 0.000 1.085 328 F CA -0.890 57.276 58.000 0.276 0.000 0.945 328 F CB 1.397 40.576 39.000 0.299 0.000 1.298 328 F HN 0.447 nan 8.300 nan 0.000 0.455 329 R N 2.662 123.429 120.500 0.445 0.000 2.508 329 R HA 0.320 4.733 4.340 0.122 0.000 0.283 329 R C -1.008 175.403 176.300 0.185 0.000 1.120 329 R CA -0.206 56.009 56.100 0.192 0.000 0.958 329 R CB 1.076 31.354 30.300 -0.037 0.000 1.215 329 R HN 0.991 nan 8.270 nan 0.000 0.427 330 D N 1.849 122.363 120.400 0.190 0.000 3.685 330 D HA -0.300 4.413 4.640 0.122 0.000 0.152 330 D C 0.231 176.642 176.300 0.186 0.000 0.966 330 D CA 1.910 55.994 54.000 0.140 0.000 1.085 330 D CB -0.584 40.248 40.800 0.053 0.000 0.521 330 D HN 0.795 nan 8.370 nan 0.000 0.543 331 N N 1.661 120.447 118.700 0.142 0.000 2.279 331 N HA -0.016 4.797 4.740 0.122 0.000 0.226 331 N C -0.468 175.176 175.510 0.225 0.000 1.126 331 N CA 0.267 53.413 53.050 0.159 0.000 0.846 331 N CB 0.285 38.833 38.487 0.101 0.000 1.050 331 N HN 0.214 nan 8.380 nan 0.000 0.502 332 Q N 0.331 120.302 119.800 0.286 0.000 2.293 332 Q HA 0.314 4.727 4.340 0.122 0.000 0.261 332 Q C -1.493 174.874 176.000 0.611 0.000 0.960 332 Q CA -0.253 55.785 55.803 0.391 0.000 0.882 332 Q CB 1.976 30.892 28.738 0.296 0.000 1.275 332 Q HN 0.466 nan 8.270 nan 0.000 0.445 333 W N 2.740 124.282 121.300 0.403 0.000 2.957 333 W HA 0.588 5.321 4.660 0.121 0.000 0.336 333 W C -1.607 175.155 176.519 0.406 0.000 1.087 333 W CA -0.754 56.843 57.345 0.421 0.000 1.235 333 W CB 1.314 30.922 29.460 0.247 0.000 1.399 333 W HN 0.358 nan 8.180 nan 0.000 0.480 334 V N 6.064 126.114 119.914 0.228 0.000 2.733 334 V HA 0.826 5.019 4.120 0.122 0.000 0.306 334 V C -0.440 175.637 176.094 -0.028 0.000 1.084 334 V CA -0.445 61.977 62.300 0.204 0.000 0.905 334 V CB 1.647 33.477 31.823 0.012 0.000 1.010 334 V HN 0.724 nan 8.190 nan 0.000 0.424 335 G N 5.873 114.724 108.800 0.086 0.000 2.322 335 G HA2 0.691 4.724 3.960 0.122 0.000 0.309 335 G HA3 0.691 4.724 3.960 0.122 0.000 0.309 335 G C -1.050 173.759 174.900 -0.152 0.000 1.121 335 G CA -0.261 44.727 45.100 -0.187 0.000 0.886 335 G HN 1.127 nan 8.290 nan 0.000 0.447 336 F N -0.235 119.583 119.950 -0.220 0.000 2.869 336 F HA 0.765 5.365 4.527 0.121 0.000 0.325 336 F C -1.357 174.523 175.800 0.133 0.000 1.184 336 F CA -1.990 55.964 58.000 -0.076 0.000 0.951 336 F CB 1.036 39.994 39.000 -0.070 0.000 1.421 336 F HN 0.325 nan 8.300 nan 0.000 0.501 337 D N 0.430 120.856 120.400 0.043 0.000 2.350 337 D HA 0.448 5.161 4.640 0.122 0.000 0.245 337 D C -1.232 174.902 176.300 -0.277 0.000 1.036 337 D CA -0.158 53.765 54.000 -0.128 0.000 0.848 337 D CB 1.669 42.500 40.800 0.052 0.000 1.307 337 D HN 0.669 nan 8.370 nan 0.000 0.469 338 D N 0.007 120.214 120.400 -0.323 0.000 2.654 338 D HA 0.194 4.907 4.640 0.122 0.000 0.255 338 D C 0.938 177.047 176.300 -0.319 0.000 1.101 338 D CA -0.713 53.131 54.000 -0.260 0.000 1.116 338 D CB 0.263 41.048 40.800 -0.025 0.000 1.348 338 D HN 0.126 nan 8.370 nan 0.000 0.609 339 V N -0.176 119.624 119.914 -0.190 0.000 2.332 339 V HA -0.239 3.954 4.120 0.122 0.000 0.248 339 V C 2.446 178.538 176.094 -0.005 0.000 1.055 339 V CA 2.478 64.718 62.300 -0.101 0.000 1.038 339 V CB -0.848 30.960 31.823 -0.024 0.000 0.651 339 V HN 0.717 nan 8.190 nan 0.000 0.450 340 E N 0.658 120.850 120.200 -0.013 0.000 2.077 340 E HA -0.237 4.186 4.350 0.122 0.000 0.193 340 E C 2.334 178.951 176.600 0.029 0.000 0.989 340 E CA 1.738 58.143 56.400 0.009 0.000 0.800 340 E CB -0.137 29.556 29.700 -0.013 0.000 0.746 340 E HN 0.754 nan 8.360 nan 0.000 0.452 341 S N -0.426 115.281 115.700 0.011 0.000 2.406 341 S HA -0.109 4.434 4.470 0.122 0.000 0.228 341 S C 1.850 176.567 174.600 0.195 0.000 1.020 341 S CA 0.511 58.741 58.200 0.050 0.000 0.965 341 S CB -0.458 62.737 63.200 -0.007 0.000 0.798 341 S HN 0.213 nan 8.310 nan 0.000 0.488 342 F N 2.523 122.443 119.950 -0.050 0.000 2.186 342 F HA 0.183 4.784 4.527 0.123 0.000 0.299 342 F C 2.391 178.189 175.800 -0.004 0.000 1.090 342 F CA 0.486 58.472 58.000 -0.024 0.000 1.307 342 F CB -0.529 38.452 39.000 -0.032 0.000 1.019 342 F HN 0.222 nan 8.300 nan 0.000 0.489 343 K N -0.780 119.728 120.400 0.181 0.000 2.057 343 K HA -0.119 4.274 4.320 0.122 0.000 0.206 343 K C 1.953 178.600 176.600 0.079 0.000 1.050 343 K CA 1.825 58.174 56.287 0.104 0.000 0.935 343 K CB -0.524 32.023 32.500 0.078 0.000 0.715 343 K HN 0.156 nan 8.250 nan 0.000 0.439 344 T N 1.414 116.012 114.554 0.074 0.000 2.746 344 T HA -0.113 4.311 4.350 0.122 0.000 0.267 344 T C 1.637 176.379 174.700 0.070 0.000 1.039 344 T CA 1.266 63.405 62.100 0.065 0.000 1.142 344 T CB -0.037 68.856 68.868 0.042 0.000 0.866 344 T HN 0.223 nan 8.240 nan 0.000 0.444 345 K N 0.490 120.911 120.400 0.036 0.000 2.148 345 K HA 0.027 4.420 4.320 0.122 0.000 0.204 345 K C 2.249 178.892 176.600 0.072 0.000 1.050 345 K CA 0.647 56.946 56.287 0.019 0.000 0.942 345 K CB -0.180 32.280 32.500 -0.067 0.000 0.724 345 K HN 0.153 nan 8.250 nan 0.000 0.446 346 V N 0.784 120.720 119.914 0.035 0.000 2.453 346 V HA -0.197 3.996 4.120 0.122 0.000 0.247 346 V C 2.045 178.170 176.094 0.052 0.000 1.048 346 V CA 1.627 63.944 62.300 0.027 0.000 1.049 346 V CB -0.165 31.665 31.823 0.012 0.000 0.672 346 V HN 0.235 nan 8.190 nan 0.000 0.457 347 S N -0.904 114.839 115.700 0.071 0.000 2.370 347 S HA -0.259 4.285 4.470 0.122 0.000 0.226 347 S C 1.852 176.501 174.600 0.082 0.000 1.033 347 S CA 2.101 60.342 58.200 0.069 0.000 1.011 347 S CB -0.466 62.783 63.200 0.081 0.000 0.852 347 S HN 0.718 nan 8.310 nan 0.000 0.457 348 Y N 3.059 123.364 120.300 0.008 0.000 2.145 348 Y HA -0.186 4.437 4.550 0.121 0.000 0.286 348 Y C 2.016 177.918 175.900 0.004 0.000 1.145 348 Y CA 1.679 59.787 58.100 0.013 0.000 1.148 348 Y CB -0.523 37.923 38.460 -0.023 0.000 0.981 348 Y HN 0.285 nan 8.280 nan 0.000 0.507 349 L N -0.127 121.109 121.223 0.021 0.000 2.141 349 L HA -0.056 4.358 4.340 0.122 0.000 0.209 349 L C 1.941 178.740 176.870 -0.118 0.000 1.094 349 L CA 1.763 56.557 54.840 -0.075 0.000 0.763 349 L CB -0.940 41.140 42.059 0.035 0.000 0.908 349 L HN -0.024 nan 8.230 nan 0.000 0.437 350 K N -0.323 120.034 120.400 -0.072 0.000 2.057 350 K HA -0.156 4.237 4.320 0.122 0.000 0.206 350 K C 2.293 178.841 176.600 -0.087 0.000 1.050 350 K CA 1.323 57.574 56.287 -0.060 0.000 0.935 350 K CB -0.345 32.139 32.500 -0.027 0.000 0.715 350 K HN 0.417 nan 8.250 nan 0.000 0.439 351 Q N 1.292 121.022 119.800 -0.116 0.000 2.226 351 Q HA -0.145 4.268 4.340 0.122 0.000 0.204 351 Q C 1.273 177.175 176.000 -0.164 0.000 0.975 351 Q CA 1.477 57.208 55.803 -0.119 0.000 0.866 351 Q CB 0.246 28.921 28.738 -0.105 0.000 0.915 351 Q HN 0.073 nan 8.270 nan 0.000 0.440 352 K N -0.687 119.555 120.400 -0.263 0.000 2.444 352 K HA 0.071 4.464 4.320 0.122 0.000 0.193 352 K C 0.805 177.334 176.600 -0.118 0.000 1.024 352 K CA 0.695 56.843 56.287 -0.232 0.000 1.077 352 K CB 0.136 32.410 32.500 -0.377 0.000 0.833 352 K HN 0.376 nan 8.250 nan 0.000 0.517 353 G N 2.180 110.923 108.800 -0.095 0.000 2.221 353 G HA2 -0.257 3.776 3.960 0.122 0.000 0.265 353 G HA3 -0.257 3.776 3.960 0.122 0.000 0.265 353 G C 0.147 175.025 174.900 -0.038 0.000 1.041 353 G CA 0.113 45.181 45.100 -0.052 0.000 0.807 353 G HN 0.198 nan 8.290 nan 0.000 0.502 354 L N -0.769 120.425 121.223 -0.047 0.000 2.472 354 L HA 0.473 4.886 4.340 0.122 0.000 0.260 354 L C 2.050 178.906 176.870 -0.023 0.000 1.209 354 L CA 0.101 54.928 54.840 -0.022 0.000 0.817 354 L CB 0.321 42.372 42.059 -0.014 0.000 1.106 354 L HN 0.155 nan 8.230 nan 0.000 0.479 355 G N -0.260 108.528 108.800 -0.019 0.000 2.598 355 G HA2 0.348 4.381 3.960 0.122 0.000 0.215 355 G HA3 0.348 4.381 3.960 0.122 0.000 0.215 355 G C 0.578 175.434 174.900 -0.074 0.000 1.131 355 G CA 0.724 45.798 45.100 -0.043 0.000 0.785 355 G HN 0.974 nan 8.290 nan 0.000 0.539 356 G N -1.718 107.045 108.800 -0.061 0.000 2.356 356 G HA2 0.568 4.601 3.960 0.122 0.000 0.266 356 G HA3 0.568 4.601 3.960 0.122 0.000 0.266 356 G C -1.326 173.543 174.900 -0.052 0.000 1.312 356 G CA -0.116 44.943 45.100 -0.068 0.000 0.922 356 G HN 1.026 nan 8.290 nan 0.000 0.480 357 A N -0.447 122.339 122.820 -0.055 0.000 2.380 357 A HA 0.901 5.295 4.320 0.122 0.000 0.315 357 A C -0.223 177.356 177.584 -0.009 0.000 1.101 357 A CA -0.407 51.606 52.037 -0.040 0.000 0.771 357 A CB 1.911 20.865 19.000 -0.077 0.000 1.287 357 A HN 1.653 nan 8.150 nan 0.000 0.436 358 M N 1.905 121.539 119.600 0.056 0.000 2.530 358 M HA 0.691 5.244 4.480 0.122 0.000 0.307 358 M C -2.152 174.285 176.300 0.228 0.000 1.161 358 M CA -0.603 54.789 55.300 0.154 0.000 0.903 358 M CB 1.829 34.577 32.600 0.246 0.000 1.711 358 M HN 0.445 nan 8.290 nan 0.000 0.451 359 V N 3.955 124.048 119.914 0.299 0.000 2.577 359 V HA 0.478 4.672 4.120 0.122 0.000 0.303 359 V C -1.410 174.963 176.094 0.465 0.000 1.042 359 V CA -0.683 61.818 62.300 0.335 0.000 0.872 359 V CB 2.223 34.181 31.823 0.225 0.000 0.998 359 V HN 0.885 nan 8.190 nan 0.000 0.423 360 W N 5.827 127.288 121.300 0.269 0.000 2.336 360 W HA 0.804 5.534 4.660 0.116 0.000 0.315 360 W C -0.580 176.035 176.519 0.159 0.000 1.016 360 W CA -0.364 57.075 57.345 0.157 0.000 1.318 360 W CB 1.575 31.013 29.460 -0.037 0.000 1.247 360 W HN 0.752 nan 8.180 nan 0.000 0.414 361 A N 4.692 127.396 122.820 -0.193 0.000 2.593 361 A HA 0.452 4.845 4.320 0.122 0.000 0.290 361 A C 0.236 177.674 177.584 -0.243 0.000 1.126 361 A CA -0.664 51.075 52.037 -0.497 0.000 0.695 361 A CB 1.273 19.489 19.000 -1.307 0.000 1.290 361 A HN 0.585 nan 8.150 nan 0.000 0.414 362 L N -0.129 120.930 121.223 -0.274 0.000 2.013 362 L HA -0.236 4.177 4.340 0.122 0.000 0.212 362 L C 1.969 178.744 176.870 -0.159 0.000 1.073 362 L CA 2.535 57.316 54.840 -0.099 0.000 0.753 362 L CB -0.489 41.458 42.059 -0.187 0.000 0.890 362 L HN 1.002 nan 8.230 nan 0.000 0.432 363 D N -1.019 118.979 120.400 -0.669 0.000 2.363 363 D HA -0.110 4.603 4.640 0.122 0.000 0.226 363 D C 1.794 178.168 176.300 0.123 0.000 1.020 363 D CA 0.593 54.255 54.000 -0.563 0.000 0.892 363 D CB -0.096 40.138 40.800 -0.944 0.000 0.900 363 D HN 0.336 nan 8.370 nan 0.000 0.531 364 L N -0.634 120.657 121.223 0.113 0.000 2.556 364 L HA 0.190 4.603 4.340 0.122 0.000 0.226 364 L C 0.979 178.062 176.870 0.354 0.000 1.089 364 L CA -0.258 54.718 54.840 0.227 0.000 0.864 364 L CB -0.051 42.077 42.059 0.116 0.000 1.067 364 L HN 0.042 nan 8.230 nan 0.000 0.477 365 D N 0.468 121.103 120.400 0.392 0.000 2.377 365 D HA -0.054 4.660 4.640 0.122 0.000 0.245 365 D C -0.189 176.418 176.300 0.513 0.000 1.196 365 D CA -0.138 54.108 54.000 0.410 0.000 0.962 365 D CB 0.898 41.941 40.800 0.405 0.000 1.127 365 D HN -0.143 nan 8.370 nan 0.000 0.471 366 D N 1.049 121.673 120.400 0.373 0.000 2.608 366 D HA 0.000 4.714 4.640 0.122 0.000 0.224 366 D C 1.034 177.245 176.300 -0.148 0.000 1.123 366 D CA -0.364 53.684 54.000 0.081 0.000 1.030 366 D CB -0.990 39.791 40.800 -0.032 0.000 1.093 366 D HN 0.355 nan 8.370 nan 0.000 0.497 367 F N 1.029 120.862 119.950 -0.195 0.000 2.216 367 F HA -0.004 4.598 4.527 0.125 0.000 0.300 367 F C 1.715 177.206 175.800 -0.515 0.000 1.085 367 F CA 0.823 58.381 58.000 -0.738 0.000 1.326 367 F CB -0.589 38.138 39.000 -0.456 0.000 1.027 367 F HN 0.235 nan 8.300 nan 0.000 0.497 368 A N 0.233 122.504 122.820 -0.914 0.000 2.308 368 A HA 0.497 4.890 4.320 0.122 0.000 0.217 368 A C 1.885 179.309 177.584 -0.268 0.000 1.216 368 A CA 0.349 52.078 52.037 -0.513 0.000 0.864 368 A CB -1.177 17.436 19.000 -0.644 0.000 0.902 368 A HN 1.028 nan 8.150 nan 0.000 0.499 369 G N -0.161 108.479 108.800 -0.265 0.000 2.273 369 G HA2 -0.343 3.690 3.960 0.122 0.000 0.280 369 G HA3 -0.343 3.690 3.960 0.122 0.000 0.280 369 G C 0.380 175.194 174.900 -0.143 0.000 1.047 369 G CA 0.686 45.684 45.100 -0.171 0.000 0.869 369 G HN 1.410 nan 8.290 nan 0.000 0.502 370 F N -1.380 118.383 119.950 -0.311 0.000 2.749 370 F HA 0.575 5.174 4.527 0.121 0.000 0.300 370 F C 1.559 177.246 175.800 -0.188 0.000 1.103 370 F CA 0.739 58.585 58.000 -0.257 0.000 1.342 370 F CB 0.249 39.041 39.000 -0.345 0.000 1.098 370 F HN 0.229 nan 8.300 nan 0.000 0.586 371 S N -1.178 113.977 115.700 -0.907 0.000 2.818 371 S HA 0.095 4.639 4.470 0.122 0.000 0.251 371 S C 1.390 175.749 174.600 -0.402 0.000 1.083 371 S CA 0.604 58.362 58.200 -0.737 0.000 0.871 371 S CB -0.697 61.840 63.200 -1.106 0.000 0.831 371 S HN 0.396 nan 8.310 nan 0.000 0.470 372 c N 2.756 121.137 118.600 -0.366 0.000 2.618 372 c HA 0.443 5.086 4.570 0.122 0.000 0.264 372 c C 1.236 175.243 174.090 -0.138 0.000 1.334 372 c CA 0.152 56.326 56.329 -0.259 0.000 1.731 372 c CB -1.940 40.414 42.510 -0.260 0.000 1.852 372 c HN 0.855 nan 8.230 nan 0.000 0.566 373 N N 0.574 119.203 118.700 -0.118 0.000 2.747 373 N HA -0.220 4.594 4.740 0.122 0.000 0.249 373 N C 0.189 175.680 175.510 -0.031 0.000 1.107 373 N CA 0.508 53.519 53.050 -0.065 0.000 0.707 373 N CB -0.672 37.782 38.487 -0.055 0.000 1.054 373 N HN 0.715 nan 8.380 nan 0.000 0.555 374 Q N -0.446 119.342 119.800 -0.019 0.000 2.112 374 Q HA 0.306 4.719 4.340 0.122 0.000 0.222 374 Q C 0.786 176.802 176.000 0.027 0.000 0.798 374 Q CA 0.256 56.071 55.803 0.021 0.000 1.060 374 Q CB 1.408 30.185 28.738 0.065 0.000 1.184 374 Q HN 0.540 nan 8.270 nan 0.000 0.475 375 G N 1.779 110.581 108.800 0.002 0.000 2.725 375 G HA2 -0.268 3.765 3.960 0.122 0.000 0.220 375 G HA3 -0.268 3.765 3.960 0.122 0.000 0.220 375 G C -0.793 174.114 174.900 0.012 0.000 1.357 375 G CA -0.903 44.203 45.100 0.010 0.000 0.866 375 G HN 0.242 nan 8.290 nan 0.000 0.548 376 R N -0.880 119.639 120.500 0.031 0.000 2.490 376 R HA 0.431 4.844 4.340 0.122 0.000 0.280 376 R C -0.040 176.363 176.300 0.171 0.000 1.077 376 R CA -0.083 56.029 56.100 0.020 0.000 1.065 376 R CB 0.128 30.451 30.300 0.040 0.000 1.003 376 R HN 0.728 nan 8.270 nan 0.000 0.470 377 Y N 0.505 120.884 120.300 0.132 0.000 3.078 377 Y HA -0.192 4.431 4.550 0.122 0.000 0.202 377 Y C -1.363 174.600 175.900 0.106 0.000 1.322 377 Y CA 0.218 58.410 58.100 0.154 0.000 1.118 377 Y CB -1.627 36.927 38.460 0.157 0.000 1.343 377 Y HN 0.672 nan 8.280 nan 0.000 0.499 378 P HA -0.221 nan 4.420 nan 0.000 0.216 378 P C 1.635 178.971 177.300 0.061 0.000 1.153 378 P CA 1.890 65.068 63.100 0.130 0.000 0.858 378 P CB 0.192 31.981 31.700 0.148 0.000 0.789 379 L N -1.172 120.034 121.223 -0.028 0.000 2.044 379 L HA -0.058 4.355 4.340 0.122 0.000 0.205 379 L C 2.893 179.882 176.870 0.199 0.000 1.075 379 L CA 1.181 55.930 54.840 -0.152 0.000 0.747 379 L CB -0.732 40.984 42.059 -0.572 0.000 0.903 379 L HN -0.158 nan 8.230 nan 0.000 0.435 380 I N -0.782 119.936 120.570 0.246 0.000 2.439 380 I HA -0.211 4.032 4.170 0.122 0.000 0.251 380 I C 2.632 178.836 176.117 0.145 0.000 1.139 380 I CA 0.746 62.181 61.300 0.226 0.000 1.438 380 I CB -0.303 37.791 38.000 0.156 0.000 1.085 380 I HN 0.337 nan 8.210 nan 0.000 0.427 381 Q N 0.362 120.251 119.800 0.149 0.000 2.170 381 Q HA -0.153 4.261 4.340 0.122 0.000 0.203 381 Q C 2.271 178.330 176.000 0.099 0.000 0.976 381 Q CA 1.735 57.601 55.803 0.105 0.000 0.858 381 Q CB -0.473 28.338 28.738 0.122 0.000 0.907 381 Q HN 0.482 nan 8.270 nan 0.000 0.433 382 T N 1.778 116.407 114.554 0.126 0.000 2.746 382 T HA -0.084 4.340 4.350 0.122 0.000 0.267 382 T C 2.066 176.843 174.700 0.128 0.000 1.039 382 T CA 0.805 62.980 62.100 0.126 0.000 1.142 382 T CB -0.193 68.765 68.868 0.151 0.000 0.866 382 T HN 0.188 nan 8.240 nan 0.000 0.444 383 L N 0.550 121.869 121.223 0.160 0.000 2.046 383 L HA -0.088 4.326 4.340 0.122 0.000 0.208 383 L C 2.866 179.761 176.870 0.042 0.000 1.077 383 L CA 1.399 56.288 54.840 0.081 0.000 0.747 383 L CB -0.543 41.545 42.059 0.048 0.000 0.896 383 L HN 0.175 nan 8.230 nan 0.000 0.432 384 R N 0.262 120.787 120.500 0.042 0.000 2.081 384 R HA -0.197 4.216 4.340 0.122 0.000 0.235 384 R C 2.269 178.581 176.300 0.020 0.000 1.131 384 R CA 1.654 57.764 56.100 0.018 0.000 0.960 384 R CB -0.089 30.217 30.300 0.010 0.000 0.856 384 R HN 0.458 nan 8.270 nan 0.000 0.436 385 Q N -0.330 119.490 119.800 0.033 0.000 2.083 385 Q HA -0.116 4.297 4.340 0.122 0.000 0.198 385 Q C 1.903 177.919 176.000 0.027 0.000 0.969 385 Q CA 1.171 56.991 55.803 0.030 0.000 0.838 385 Q CB 0.112 28.872 28.738 0.038 0.000 0.900 385 Q HN 0.339 nan 8.270 nan 0.000 0.436 386 E N 0.674 120.894 120.200 0.034 0.000 2.152 386 E HA -0.087 4.337 4.350 0.122 0.000 0.192 386 E C 2.055 178.665 176.600 0.016 0.000 0.983 386 E CA 0.691 57.108 56.400 0.029 0.000 0.818 386 E CB 0.034 29.758 29.700 0.041 0.000 0.758 386 E HN 0.374 nan 8.360 nan 0.000 0.467 387 L N 0.131 121.359 121.223 0.010 0.000 2.044 387 L HA -0.045 4.368 4.340 0.122 0.000 0.205 387 L C 1.485 178.354 176.870 -0.002 0.000 1.075 387 L CA 1.101 55.940 54.840 -0.002 0.000 0.747 387 L CB -0.080 41.972 42.059 -0.010 0.000 0.903 387 L HN 0.069 nan 8.230 nan 0.000 0.435 388 S N 0.000 115.700 115.700 -0.000 0.000 2.498 388 S HA 0.000 4.543 4.470 0.122 0.000 0.327 388 S CA 0.000 nan 58.200 nan 0.000 1.107 388 S CB 0.000 nan 63.200 nan 0.000 0.593 388 S HN 0.000 nan 8.310 nan 0.000 0.517