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 2w3b_1_B DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE FRYFQRMTTT SSVEGKQNLV DATA SEQUENCE IMGKKTWFSI PEKNRPLKGR INLVLSRELK EPPQGAHFLS RSLDDALKLT DATA SEQUENCE EQPELANKVD MVWIVGGSSV YKEAMNHPGH LKLFVTRIMQ DFESDTFFPE DATA SEQUENCE IDLEKYKLLP EYPGVLSDVQ EEKGIKYKFE VYEKND VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.114 176.094 0.032 0.000 1.182 1 V CA 0.000 62.303 62.300 0.006 0.000 1.235 1 V CB 0.000 31.814 31.823 -0.016 0.000 1.184 2 G N 1.770 110.590 108.800 0.033 0.000 3.126 2 G HA2 0.443 4.403 3.960 -0.000 0.000 0.224 2 G HA3 0.443 4.403 3.960 -0.000 0.000 0.224 2 G C 0.345 175.300 174.900 0.090 0.000 1.142 2 G CA 0.768 45.900 45.100 0.053 0.000 0.759 2 G HN 0.766 nan 8.290 nan 0.000 0.550 3 S N -0.828 114.921 115.700 0.082 0.000 2.537 3 S HA 0.722 5.192 4.470 -0.000 0.000 0.270 3 S C -1.447 173.159 174.600 0.010 0.000 1.142 3 S CA -0.651 57.631 58.200 0.137 0.000 0.870 3 S CB 1.125 64.451 63.200 0.209 0.000 1.112 3 S HN 0.065 nan 8.310 nan 0.000 0.466 4 L N 3.312 124.515 121.223 -0.033 0.000 2.354 4 L HA 0.683 5.023 4.340 -0.000 0.000 0.264 4 L C -0.580 176.170 176.870 -0.200 0.000 1.008 4 L CA -1.009 53.751 54.840 -0.132 0.000 0.819 4 L CB 2.225 44.221 42.059 -0.106 0.000 1.339 4 L HN 0.620 nan 8.230 nan 0.000 0.420 5 N N 0.503 118.999 118.700 -0.340 0.000 2.258 5 N HA 0.498 5.238 4.740 -0.000 0.000 0.299 5 N C -1.531 173.922 175.510 -0.096 0.000 1.047 5 N CA -0.405 52.384 53.050 -0.435 0.000 0.814 5 N CB 2.537 40.124 38.487 -1.500 0.000 1.413 5 N HN 0.431 nan 8.380 nan 0.000 0.478 6 C N 1.567 120.967 119.300 0.166 0.000 2.493 6 C HA 0.673 5.133 4.460 -0.000 0.000 0.326 6 C C 0.271 175.588 174.990 0.544 0.000 1.200 6 C CA -0.664 58.586 59.018 0.387 0.000 1.739 6 C CB 0.817 28.772 27.740 0.359 0.000 2.300 6 C HN 0.713 nan 8.230 nan 0.000 0.500 7 I N 2.307 123.244 120.570 0.611 0.000 2.619 7 I HA 0.807 4.977 4.170 -0.000 0.000 0.292 7 I C -1.291 175.076 176.117 0.418 0.000 1.100 7 I CA -0.190 61.435 61.300 0.541 0.000 1.043 7 I CB 1.478 39.792 38.000 0.523 0.000 1.239 7 I HN 0.497 nan 8.210 nan 0.000 0.420 8 V N 6.323 126.345 119.914 0.181 0.000 3.120 8 V HA 0.881 5.001 4.120 -0.000 0.000 0.303 8 V C -1.330 174.746 176.094 -0.030 0.000 1.238 8 V CA -0.175 62.105 62.300 -0.032 0.000 1.008 8 V CB 2.195 33.602 31.823 -0.694 0.000 1.064 8 V HN 0.879 nan 8.190 nan 0.000 0.434 9 A N 4.613 127.435 122.820 0.004 0.000 2.331 9 A HA 0.923 5.242 4.320 -0.000 0.000 0.320 9 A C -1.270 176.323 177.584 0.015 0.000 1.138 9 A CA -0.485 51.524 52.037 -0.047 0.000 0.790 9 A CB 1.651 20.636 19.000 -0.024 0.000 1.206 9 A HN 1.207 nan 8.150 nan 0.000 0.470 10 V N 1.718 121.547 119.914 -0.142 0.000 2.841 10 V HA 0.612 4.732 4.120 -0.000 0.000 0.310 10 V C 0.496 176.548 176.094 -0.069 0.000 1.090 10 V CA -0.440 61.860 62.300 0.001 0.000 0.930 10 V CB 1.966 33.749 31.823 -0.066 0.000 1.014 10 V HN 1.146 nan 8.190 nan 0.000 0.425 11 S N 1.899 117.690 115.700 0.151 0.000 2.655 11 S HA 0.227 4.697 4.470 -0.000 0.000 0.265 11 S C 0.953 175.639 174.600 0.144 0.000 1.240 11 S CA 0.024 58.327 58.200 0.171 0.000 0.986 11 S CB 1.169 64.636 63.200 0.445 0.000 0.985 11 S HN 0.812 nan 8.310 nan 0.000 0.562 12 Q N 1.025 120.897 119.800 0.120 0.000 2.181 12 Q HA -0.194 4.146 4.340 -0.000 0.000 0.205 12 Q C 1.113 177.184 176.000 0.119 0.000 0.980 12 Q CA 1.773 57.629 55.803 0.087 0.000 0.862 12 Q CB -0.355 28.412 28.738 0.048 0.000 0.905 12 Q HN 0.883 nan 8.270 nan 0.000 0.429 13 N N -0.484 118.316 118.700 0.167 0.000 2.362 13 N HA -0.041 4.699 4.740 -0.000 0.000 0.211 13 N C -0.139 175.562 175.510 0.319 0.000 1.170 13 N CA 0.306 53.478 53.050 0.204 0.000 0.828 13 N CB 0.414 39.030 38.487 0.214 0.000 1.034 13 N HN 0.220 nan 8.380 nan 0.000 0.475 14 M N -1.928 117.850 119.600 0.297 0.000 2.939 14 M HA -0.110 4.370 4.480 -0.000 0.000 0.202 14 M C 0.400 176.966 176.300 0.443 0.000 0.592 14 M CA 0.576 56.094 55.300 0.363 0.000 0.749 14 M CB -2.375 30.427 32.600 0.337 0.000 2.692 14 M HN 0.352 nan 8.290 nan 0.000 0.382 15 G N 1.145 110.134 108.800 0.315 0.000 2.390 15 G HA2 0.561 4.521 3.960 -0.000 0.000 0.270 15 G HA3 0.561 4.521 3.960 -0.000 0.000 0.270 15 G C 1.027 175.991 174.900 0.106 0.000 1.211 15 G CA -0.067 45.039 45.100 0.010 0.000 0.842 15 G HN 0.717 nan 8.290 nan 0.000 0.519 16 I N -0.092 120.440 120.570 -0.063 0.000 4.456 16 I HA 0.532 4.702 4.170 -0.000 0.000 0.329 16 I C 0.677 176.647 176.117 -0.244 0.000 1.313 16 I CA -0.200 61.093 61.300 -0.012 0.000 1.205 16 I CB 0.982 39.054 38.000 0.121 0.000 1.179 16 I HN 0.533 nan 8.210 nan 0.000 0.419 17 G N 1.316 109.935 108.800 -0.301 0.000 2.704 17 G HA2 0.619 4.579 3.960 -0.000 0.000 0.293 17 G HA3 0.619 4.579 3.960 -0.000 0.000 0.293 17 G C -2.029 172.696 174.900 -0.292 0.000 1.421 17 G CA -0.625 44.291 45.100 -0.306 0.000 0.870 17 G HN 0.088 nan 8.290 nan 0.000 0.492 18 K N 0.755 121.004 120.400 -0.251 0.000 2.588 18 K HA 0.435 4.755 4.320 -0.000 0.000 0.250 18 K C 0.135 176.655 176.600 -0.133 0.000 0.972 18 K CA -0.572 55.610 56.287 -0.175 0.000 0.821 18 K CB 0.553 32.954 32.500 -0.165 0.000 1.249 18 K HN 0.400 nan 8.250 nan 0.000 0.442 19 N N 3.306 121.954 118.700 -0.087 0.000 2.727 19 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 19 N C 0.469 175.938 175.510 -0.068 0.000 1.048 19 N CA 1.805 54.818 53.050 -0.063 0.000 0.714 19 N CB -1.259 37.196 38.487 -0.054 0.000 0.959 19 N HN 1.199 nan 8.380 nan 0.000 0.544 20 G N -1.633 107.124 108.800 -0.071 0.000 2.162 20 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 20 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 20 G C -0.167 174.681 174.900 -0.086 0.000 0.976 20 G CA 0.766 45.831 45.100 -0.058 0.000 0.655 20 G HN 0.680 nan 8.290 nan 0.000 0.533 21 D N -1.143 119.177 120.400 -0.132 0.000 2.758 21 D HA 0.644 5.284 4.640 -0.000 0.000 0.279 21 D C 0.640 176.766 176.300 -0.291 0.000 1.111 21 D CA -0.703 53.192 54.000 -0.175 0.000 1.109 21 D CB 0.853 41.559 40.800 -0.157 0.000 1.428 21 D HN 0.113 nan 8.370 nan 0.000 0.586 22 L N 1.118 122.095 121.223 -0.411 0.000 2.418 22 L HA 0.279 4.619 4.340 -0.000 0.000 0.265 22 L C -1.358 174.992 176.870 -0.867 0.000 1.143 22 L CA -1.416 52.951 54.840 -0.790 0.000 0.809 22 L CB 0.773 42.224 42.059 -1.014 0.000 1.124 22 L HN 0.323 nan 8.230 nan 0.000 0.456 23 P HA -0.069 nan 4.420 nan 0.000 0.223 23 P C -0.903 176.009 177.300 -0.647 0.000 1.151 23 P CA 0.747 63.441 63.100 -0.676 0.000 0.787 23 P CB 0.106 31.552 31.700 -0.423 0.000 0.788 24 W N -1.205 119.689 121.300 -0.677 0.000 2.655 24 W HA 0.676 5.335 4.660 -0.000 0.000 0.358 24 W C -2.711 173.570 176.519 -0.398 0.000 1.100 24 W CA -3.112 53.672 57.345 -0.936 0.000 1.195 24 W CB -1.364 27.329 29.460 -1.279 0.000 1.403 24 W HN -0.350 nan 8.180 nan 0.000 0.589 25 P HA 0.169 nan 4.420 nan 0.000 0.270 25 P C -2.303 175.050 177.300 0.087 0.000 1.223 25 P CA -0.948 62.174 63.100 0.038 0.000 0.785 25 P CB -0.219 31.531 31.700 0.082 0.000 0.923 26 P HA 0.088 nan 4.420 nan 0.000 0.264 26 P C -0.752 176.603 177.300 0.092 0.000 1.193 26 P CA 0.636 63.834 63.100 0.163 0.000 0.763 26 P CB 0.182 32.044 31.700 0.270 0.000 0.810 27 L N 3.399 124.582 121.223 -0.067 0.000 2.313 27 L HA 0.304 4.644 4.340 -0.000 0.000 0.273 27 L C 1.839 178.715 176.870 0.009 0.000 1.028 27 L CA -0.640 54.155 54.840 -0.076 0.000 0.871 27 L CB 1.165 43.062 42.059 -0.271 0.000 1.242 27 L HN 0.234 nan 8.230 nan 0.000 0.434 28 R N 2.002 122.604 120.500 0.171 0.000 2.096 28 R HA -0.161 4.179 4.340 -0.000 0.000 0.240 28 R C 1.583 178.031 176.300 0.247 0.000 1.139 28 R CA 2.273 58.531 56.100 0.263 0.000 0.952 28 R CB -0.540 29.869 30.300 0.182 0.000 0.854 28 R HN 0.751 nan 8.270 nan 0.000 0.436 29 N N 0.372 119.194 118.700 0.203 0.000 2.331 29 N HA -0.077 4.663 4.740 -0.000 0.000 0.180 29 N C 1.774 177.465 175.510 0.301 0.000 1.019 29 N CA 1.206 54.403 53.050 0.245 0.000 0.881 29 N CB -0.427 38.206 38.487 0.244 0.000 0.972 29 N HN 0.473 nan 8.380 nan 0.000 0.435 30 E N 0.413 120.721 120.200 0.179 0.000 2.072 30 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 30 E C 1.539 178.261 176.600 0.203 0.000 0.985 30 E CA 0.623 57.078 56.400 0.092 0.000 0.801 30 E CB -0.131 29.306 29.700 -0.438 0.000 0.750 30 E HN 0.173 nan 8.360 nan 0.000 0.452 31 F N 1.243 121.282 119.950 0.149 0.000 2.126 31 F HA -0.129 4.398 4.527 0.000 0.000 0.299 31 F C 2.651 178.572 175.800 0.202 0.000 1.096 31 F CA 1.224 59.315 58.000 0.152 0.000 1.255 31 F CB -0.460 38.587 39.000 0.078 0.000 0.997 31 F HN -0.017 nan 8.300 nan 0.000 0.479 32 R N -1.492 119.227 120.500 0.365 0.000 2.096 32 R HA -0.228 4.112 4.340 -0.000 0.000 0.235 32 R C 2.140 178.550 176.300 0.183 0.000 1.127 32 R CA 1.608 57.846 56.100 0.229 0.000 0.968 32 R CB -0.823 29.588 30.300 0.184 0.000 0.861 32 R HN 0.341 nan 8.270 nan 0.000 0.440 33 Y N 0.674 121.034 120.300 0.100 0.000 2.114 33 Y HA -0.296 4.254 4.550 0.000 0.000 0.284 33 Y C 2.022 177.885 175.900 -0.062 0.000 1.143 33 Y CA 1.615 59.696 58.100 -0.033 0.000 1.135 33 Y CB -0.595 37.827 38.460 -0.064 0.000 0.980 33 Y HN 0.018 nan 8.280 nan 0.000 0.499 34 F N 1.257 121.201 119.950 -0.009 0.000 2.091 34 F HA -0.332 4.195 4.527 -0.000 0.000 0.299 34 F C 2.616 178.251 175.800 -0.274 0.000 1.103 34 F CA 2.537 60.443 58.000 -0.157 0.000 1.228 34 F CB -0.870 38.168 39.000 0.063 0.000 0.984 34 F HN 0.258 nan 8.300 nan 0.000 0.477 35 Q N 0.329 120.067 119.800 -0.104 0.000 2.061 35 Q HA -0.286 4.054 4.340 -0.000 0.000 0.204 35 Q C 2.555 178.320 176.000 -0.392 0.000 0.984 35 Q CA 2.061 57.718 55.803 -0.244 0.000 0.846 35 Q CB -0.366 28.361 28.738 -0.018 0.000 0.902 35 Q HN 0.532 nan 8.270 nan 0.000 0.421 36 R N -0.664 119.638 120.500 -0.330 0.000 2.073 36 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 36 R C 2.195 178.182 176.300 -0.521 0.000 1.134 36 R CA 1.798 57.696 56.100 -0.335 0.000 0.952 36 R CB -0.084 30.075 30.300 -0.235 0.000 0.850 36 R HN 0.302 nan 8.270 nan 0.000 0.433 37 M N 0.439 119.559 119.600 -0.800 0.000 2.099 37 M HA -0.097 4.383 4.480 -0.000 0.000 0.262 37 M C 2.405 177.870 176.300 -1.392 0.000 1.067 37 M CA 2.260 56.929 55.300 -1.052 0.000 1.124 37 M CB -1.210 30.547 32.600 -1.405 0.000 1.353 37 M HN 0.346 nan 8.290 nan 0.000 0.410 38 T N -3.392 110.247 114.554 -1.526 0.000 2.985 38 T HA -0.021 4.329 4.350 -0.000 0.000 0.266 38 T C 1.669 175.886 174.700 -0.805 0.000 1.076 38 T CA 1.560 62.688 62.100 -1.619 0.000 1.135 38 T CB -0.558 67.485 68.868 -1.374 0.000 0.890 38 T HN 0.270 nan 8.240 nan 0.000 0.480 39 T N 1.712 115.933 114.554 -0.555 0.000 3.009 39 T HA 0.098 4.448 4.350 -0.000 0.000 0.258 39 T C 0.813 175.401 174.700 -0.187 0.000 1.063 39 T CA 0.524 62.451 62.100 -0.288 0.000 1.139 39 T CB -0.243 68.492 68.868 -0.222 0.000 0.890 39 T HN 0.398 nan 8.240 nan 0.000 0.471 40 T N 3.103 117.533 114.554 -0.207 0.000 2.769 40 T HA 0.354 4.704 4.350 -0.000 0.000 0.293 40 T C -0.016 174.670 174.700 -0.022 0.000 0.931 40 T CA -0.127 61.911 62.100 -0.103 0.000 1.139 40 T CB 0.579 69.383 68.868 -0.107 0.000 0.881 40 T HN 0.190 nan 8.240 nan 0.000 0.532 41 S N 1.844 117.541 115.700 -0.005 0.000 2.503 41 S HA 0.443 4.913 4.470 -0.000 0.000 0.301 41 S C 1.266 175.878 174.600 0.021 0.000 1.087 41 S CA -0.528 57.689 58.200 0.028 0.000 1.042 41 S CB 1.398 64.610 63.200 0.021 0.000 1.043 41 S HN 0.655 nan 8.310 nan 0.000 0.489 42 S N 2.829 118.548 115.700 0.031 0.000 2.501 42 S HA 0.178 4.648 4.470 -0.000 0.000 0.220 42 S C 0.311 174.920 174.600 0.015 0.000 0.997 42 S CA -0.049 58.164 58.200 0.022 0.000 0.919 42 S CB -0.233 62.984 63.200 0.029 0.000 0.778 42 S HN 0.528 nan 8.310 nan 0.000 0.523 43 V N 2.753 122.677 119.914 0.016 0.000 2.383 43 V HA 0.645 4.765 4.120 -0.000 0.000 0.275 43 V C 0.536 176.634 176.094 0.006 0.000 1.036 43 V CA -0.287 62.019 62.300 0.010 0.000 0.889 43 V CB 0.311 32.140 31.823 0.010 0.000 0.985 43 V HN 0.622 nan 8.190 nan 0.000 0.459 44 E N 2.762 122.964 120.200 0.003 0.000 2.360 44 E HA 0.450 4.800 4.350 -0.000 0.000 0.269 44 E C 1.369 177.969 176.600 -0.000 0.000 1.022 44 E CA 0.124 56.524 56.400 0.001 0.000 0.887 44 E CB 0.546 30.246 29.700 -0.000 0.000 0.990 44 E HN 1.995 nan 8.360 nan 0.000 0.426 45 G N 1.436 110.235 108.800 -0.002 0.000 2.159 45 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.256 45 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.256 45 G C 0.398 175.296 174.900 -0.003 0.000 0.977 45 G CA 0.712 45.810 45.100 -0.003 0.000 0.652 45 G HN 0.673 nan 8.290 nan 0.000 0.531 46 K N -0.297 120.102 120.400 -0.002 0.000 2.395 46 K HA 0.654 4.974 4.320 -0.000 0.000 0.247 46 K C -0.180 176.420 176.600 -0.000 0.000 0.973 46 K CA -0.766 55.520 56.287 -0.001 0.000 0.828 46 K CB 1.800 34.301 32.500 0.002 0.000 1.272 46 K HN 0.253 nan 8.250 nan 0.000 0.439 47 Q N 0.853 120.653 119.800 0.000 0.000 2.399 47 Q HA 0.343 4.683 4.340 -0.000 0.000 0.276 47 Q C -0.799 175.215 176.000 0.023 0.000 1.098 47 Q CA -1.200 54.605 55.803 0.003 0.000 0.827 47 Q CB 1.699 30.431 28.738 -0.009 0.000 1.386 47 Q HN 0.416 nan 8.270 nan 0.000 0.443 48 N N 0.890 119.613 118.700 0.039 0.000 2.503 48 N HA 0.268 5.008 4.740 -0.000 0.000 0.267 48 N C -0.991 174.573 175.510 0.091 0.000 1.214 48 N CA -0.329 52.777 53.050 0.094 0.000 0.959 48 N CB 0.518 39.095 38.487 0.150 0.000 1.142 48 N HN 0.351 nan 8.380 nan 0.000 0.455 49 L N 1.555 122.851 121.223 0.121 0.000 2.295 49 L HA 0.448 4.788 4.340 -0.000 0.000 0.285 49 L C -0.693 176.277 176.870 0.168 0.000 1.035 49 L CA -0.838 54.069 54.840 0.111 0.000 0.806 49 L CB 1.155 43.246 42.059 0.053 0.000 1.214 49 L HN 0.347 nan 8.230 nan 0.000 0.426 50 V N 3.725 123.737 119.914 0.164 0.000 2.398 50 V HA 0.608 4.728 4.120 -0.000 0.000 0.286 50 V C -0.089 176.103 176.094 0.164 0.000 1.026 50 V CA -0.598 61.815 62.300 0.188 0.000 0.868 50 V CB 1.190 33.117 31.823 0.173 0.000 0.982 50 V HN 0.663 nan 8.190 nan 0.000 0.443 51 I N 6.944 127.603 120.570 0.148 0.000 2.378 51 I HA 0.651 4.821 4.170 -0.000 0.000 0.291 51 I C 0.033 176.203 176.117 0.087 0.000 0.992 51 I CA -0.446 60.911 61.300 0.095 0.000 1.154 51 I CB 1.700 39.733 38.000 0.054 0.000 1.315 51 I HN 0.865 nan 8.210 nan 0.000 0.448 52 M N 4.268 123.909 119.600 0.068 0.000 2.569 52 M HA 0.727 5.207 4.480 -0.000 0.000 0.279 52 M C -0.438 175.877 176.300 0.026 0.000 1.253 52 M CA -0.687 54.644 55.300 0.051 0.000 0.867 52 M CB 1.927 34.597 32.600 0.117 0.000 1.727 52 M HN 0.459 nan 8.290 nan 0.000 0.467 53 G N 0.906 109.711 108.800 0.010 0.000 2.634 53 G HA2 0.232 4.192 3.960 -0.000 0.000 0.255 53 G HA3 0.232 4.192 3.960 -0.000 0.000 0.255 53 G C 0.148 175.088 174.900 0.067 0.000 1.205 53 G CA -0.444 44.670 45.100 0.024 0.000 0.884 53 G HN 1.021 nan 8.290 nan 0.000 0.549 54 K N -0.250 120.199 120.400 0.081 0.000 2.097 54 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 54 K C 2.284 179.040 176.600 0.259 0.000 1.050 54 K CA 1.229 57.601 56.287 0.142 0.000 0.938 54 K CB -0.141 32.459 32.500 0.167 0.000 0.718 54 K HN 0.453 nan 8.250 nan 0.000 0.442 55 K N -0.303 120.219 120.400 0.203 0.000 2.097 55 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 55 K C 2.065 178.755 176.600 0.150 0.000 1.050 55 K CA 1.644 58.054 56.287 0.204 0.000 0.938 55 K CB -0.070 32.501 32.500 0.118 0.000 0.718 55 K HN 0.153 nan 8.250 nan 0.000 0.442 56 T N 1.032 115.646 114.554 0.100 0.000 2.746 56 T HA -0.190 4.159 4.350 -0.000 0.000 0.267 56 T C 1.220 175.950 174.700 0.051 0.000 1.039 56 T CA 1.028 63.161 62.100 0.055 0.000 1.142 56 T CB -0.265 68.627 68.868 0.040 0.000 0.866 56 T HN 0.463 nan 8.240 nan 0.000 0.444 57 W N 1.286 122.512 121.300 -0.123 0.000 2.317 57 W HA -0.214 4.446 4.660 -0.000 0.000 0.318 57 W C 1.382 177.731 176.519 -0.284 0.000 1.227 57 W CA 1.101 58.290 57.345 -0.260 0.000 1.269 57 W CB -0.619 28.581 29.460 -0.433 0.000 1.155 57 W HN 0.253 nan 8.180 nan 0.000 0.484 58 F N 1.557 121.510 119.950 0.004 0.000 2.604 58 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 58 F C 2.646 178.354 175.800 -0.153 0.000 1.131 58 F CA 1.527 59.460 58.000 -0.112 0.000 1.457 58 F CB -0.874 38.147 39.000 0.036 0.000 1.095 58 F HN -0.222 nan 8.300 nan 0.000 0.574 59 S N -0.134 115.566 115.700 -0.001 0.000 2.436 59 S HA 0.059 4.529 4.470 -0.000 0.000 0.228 59 S C 0.962 175.479 174.600 -0.138 0.000 1.014 59 S CA 0.235 58.401 58.200 -0.057 0.000 0.950 59 S CB -0.296 62.872 63.200 -0.052 0.000 0.784 59 S HN 0.118 nan 8.310 nan 0.000 0.504 60 I N 3.427 123.858 120.570 -0.231 0.000 2.556 60 I HA 0.126 4.296 4.170 -0.000 0.000 0.284 60 I C -2.484 173.459 176.117 -0.289 0.000 1.114 60 I CA -2.284 58.846 61.300 -0.285 0.000 1.418 60 I CB 0.265 38.038 38.000 -0.378 0.000 1.394 60 I HN -0.085 nan 8.210 nan 0.000 0.552 61 P HA -0.057 nan 4.420 nan 0.000 0.262 61 P C 0.605 177.774 177.300 -0.219 0.000 1.182 61 P CA 0.159 63.142 63.100 -0.195 0.000 0.761 61 P CB 0.542 32.136 31.700 -0.177 0.000 0.795 62 E N 3.172 123.267 120.200 -0.176 0.000 2.147 62 E HA -0.321 4.029 4.350 -0.000 0.000 0.199 62 E C 1.725 178.238 176.600 -0.145 0.000 1.005 62 E CA 2.013 58.314 56.400 -0.166 0.000 0.810 62 E CB 0.071 29.720 29.700 -0.086 0.000 0.736 62 E HN 0.284 nan 8.360 nan 0.000 0.460 63 K N -0.123 120.206 120.400 -0.118 0.000 2.209 63 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 63 K C 1.196 177.731 176.600 -0.107 0.000 1.048 63 K CA 1.480 57.710 56.287 -0.095 0.000 0.940 63 K CB -0.634 31.817 32.500 -0.082 0.000 0.729 63 K HN 0.236 nan 8.250 nan 0.000 0.451 64 N N 0.586 119.199 118.700 -0.146 0.000 2.270 64 N HA 0.158 4.897 4.740 -0.000 0.000 0.198 64 N C -0.333 175.075 175.510 -0.170 0.000 1.117 64 N CA 0.017 52.981 53.050 -0.144 0.000 0.845 64 N CB 0.206 38.593 38.487 -0.167 0.000 0.980 64 N HN 0.421 nan 8.380 nan 0.000 0.486 65 R N 1.336 121.704 120.500 -0.220 0.000 2.460 65 R HA 0.392 4.732 4.340 -0.000 0.000 0.303 65 R C -2.199 174.048 176.300 -0.089 0.000 0.968 65 R CA -1.437 54.491 56.100 -0.287 0.000 0.889 65 R CB 1.132 31.042 30.300 -0.650 0.000 1.123 65 R HN 0.039 nan 8.270 nan 0.000 0.455 66 P HA 0.065 nan 4.420 nan 0.000 0.272 66 P C -0.289 177.043 177.300 0.053 0.000 1.230 66 P CA -0.365 62.793 63.100 0.096 0.000 0.788 66 P CB 0.754 32.496 31.700 0.071 0.000 0.949 67 L N 1.534 122.808 121.223 0.085 0.000 2.584 67 L HA 0.005 4.344 4.340 -0.000 0.000 0.272 67 L C 1.511 178.428 176.870 0.078 0.000 1.195 67 L CA -0.011 54.868 54.840 0.065 0.000 0.920 67 L CB -0.447 41.675 42.059 0.105 0.000 1.173 67 L HN 0.439 nan 8.230 nan 0.000 0.489 68 K N 2.562 122.984 120.400 0.037 0.000 2.382 68 K HA 0.301 4.621 4.320 -0.000 0.000 0.275 68 K C 0.925 177.536 176.600 0.018 0.000 1.009 68 K CA 0.142 56.450 56.287 0.036 0.000 0.970 68 K CB 0.589 33.094 32.500 0.009 0.000 0.934 68 K HN 0.760 nan 8.250 nan 0.000 0.479 69 G N 1.830 110.645 108.800 0.024 0.000 2.162 69 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.260 69 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.260 69 G C -0.271 174.626 174.900 -0.006 0.000 0.976 69 G CA 0.439 45.538 45.100 -0.003 0.000 0.655 69 G HN 0.680 nan 8.290 nan 0.000 0.533 70 R N -0.971 119.547 120.500 0.029 0.000 2.795 70 R HA 0.668 5.008 4.340 -0.000 0.000 0.275 70 R C -0.018 176.341 176.300 0.099 0.000 0.981 70 R CA -1.019 55.106 56.100 0.042 0.000 0.917 70 R CB 1.523 31.841 30.300 0.029 0.000 1.202 70 R HN 0.169 nan 8.270 nan 0.000 0.469 71 I N 2.057 122.675 120.570 0.080 0.000 2.396 71 I HA 0.117 4.286 4.170 -0.000 0.000 0.289 71 I C -0.076 176.227 176.117 0.309 0.000 1.056 71 I CA 0.080 61.453 61.300 0.121 0.000 1.365 71 I CB 0.547 38.597 38.000 0.083 0.000 1.407 71 I HN 0.360 nan 8.210 nan 0.000 0.509 72 N N 7.903 126.956 118.700 0.587 0.000 2.425 72 N HA 0.457 5.197 4.740 -0.000 0.000 0.268 72 N C -1.088 174.565 175.510 0.238 0.000 0.991 72 N CA -0.542 52.718 53.050 0.350 0.000 0.931 72 N CB 2.360 41.030 38.487 0.305 0.000 1.130 72 N HN 0.422 nan 8.380 nan 0.000 0.493 73 L N 3.177 124.496 121.223 0.160 0.000 2.356 73 L HA 0.513 4.853 4.340 -0.000 0.000 0.277 73 L C -1.124 175.743 176.870 -0.005 0.000 0.996 73 L CA -0.733 54.166 54.840 0.098 0.000 0.822 73 L CB 1.581 43.713 42.059 0.121 0.000 1.256 73 L HN 0.151 nan 8.230 nan 0.000 0.413 74 V N 5.665 125.512 119.914 -0.112 0.000 2.483 74 V HA 0.418 4.538 4.120 -0.000 0.000 0.295 74 V C 0.020 176.066 176.094 -0.080 0.000 1.035 74 V CA -0.580 61.631 62.300 -0.148 0.000 0.896 74 V CB 1.795 33.395 31.823 -0.372 0.000 0.986 74 V HN 0.593 nan 8.190 nan 0.000 0.447 75 L N 3.834 125.032 121.223 -0.042 0.000 2.275 75 L HA 0.740 5.080 4.340 -0.000 0.000 0.288 75 L C 0.070 176.931 176.870 -0.014 0.000 1.046 75 L CA 0.169 54.997 54.840 -0.020 0.000 0.805 75 L CB 1.576 43.632 42.059 -0.005 0.000 1.193 75 L HN 0.739 nan 8.230 nan 0.000 0.426 76 S N 2.063 117.758 115.700 -0.010 0.000 2.542 76 S HA 0.420 4.890 4.470 -0.000 0.000 0.276 76 S C -0.018 174.586 174.600 0.007 0.000 1.148 76 S CA -0.751 57.452 58.200 0.005 0.000 0.886 76 S CB 1.550 64.753 63.200 0.004 0.000 1.109 76 S HN 0.715 nan 8.310 nan 0.000 0.458 77 R N 1.302 121.811 120.500 0.014 0.000 2.290 77 R HA 0.193 4.533 4.340 -0.000 0.000 0.197 77 R C 1.307 177.616 176.300 0.014 0.000 0.913 77 R CA 0.362 56.470 56.100 0.013 0.000 1.040 77 R CB 0.204 30.513 30.300 0.015 0.000 0.992 77 R HN 0.558 nan 8.270 nan 0.000 0.500 78 E N 0.484 120.694 120.200 0.018 0.000 2.201 78 E HA 0.164 4.514 4.350 -0.000 0.000 0.193 78 E C 0.672 177.282 176.600 0.016 0.000 0.957 78 E CA 0.126 56.537 56.400 0.018 0.000 0.858 78 E CB 0.154 29.868 29.700 0.024 0.000 0.816 78 E HN 0.209 nan 8.360 nan 0.000 0.475 79 L N 1.582 122.815 121.223 0.016 0.000 2.461 79 L HA 0.201 4.541 4.340 -0.000 0.000 0.272 79 L C 1.440 178.308 176.870 -0.002 0.000 1.197 79 L CA -0.036 54.809 54.840 0.009 0.000 0.836 79 L CB 0.427 42.486 42.059 0.001 0.000 1.105 79 L HN 0.007 nan 8.230 nan 0.000 0.477 80 K N 0.445 120.842 120.400 -0.005 0.000 2.391 80 K HA 0.074 4.394 4.320 -0.000 0.000 0.197 80 K C 0.166 176.757 176.600 -0.016 0.000 1.087 80 K CA 0.267 56.550 56.287 -0.007 0.000 1.012 80 K CB 0.785 33.284 32.500 -0.002 0.000 0.925 80 K HN 0.700 nan 8.250 nan 0.000 0.547 81 E N -0.189 119.994 120.200 -0.028 0.000 2.429 81 E HA 0.499 4.849 4.350 -0.000 0.000 0.276 81 E C -3.156 173.392 176.600 -0.087 0.000 0.953 81 E CA -2.512 53.859 56.400 -0.048 0.000 0.787 81 E CB 1.283 30.957 29.700 -0.044 0.000 1.307 81 E HN -0.177 nan 8.360 nan 0.000 0.458 82 P HA 0.297 nan 4.420 nan 0.000 0.269 82 P C -2.400 174.752 177.300 -0.245 0.000 1.209 82 P CA -0.916 62.046 63.100 -0.230 0.000 0.776 82 P CB -0.419 31.119 31.700 -0.271 0.000 0.876 83 P HA -0.000 nan 4.420 nan 0.000 0.269 83 P C -0.338 176.855 177.300 -0.179 0.000 1.215 83 P CA -0.156 62.795 63.100 -0.249 0.000 0.780 83 P CB 0.256 31.658 31.700 -0.496 0.000 0.898 84 Q N 1.430 121.250 119.800 0.033 0.000 2.262 84 Q HA 0.279 4.619 4.340 -0.000 0.000 0.298 84 Q C 1.398 177.478 176.000 0.134 0.000 1.083 84 Q CA 1.208 57.045 55.803 0.056 0.000 0.962 84 Q CB -1.116 27.681 28.738 0.100 0.000 1.104 84 Q HN 0.941 nan 8.270 nan 0.000 0.376 85 G N 1.991 110.807 108.800 0.027 0.000 2.279 85 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.223 85 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.223 85 G C 0.435 175.265 174.900 -0.117 0.000 1.015 85 G CA -0.064 45.073 45.100 0.060 0.000 0.621 85 G HN 1.752 nan 8.290 nan 0.000 0.506 86 A N -0.256 122.342 122.820 -0.371 0.000 2.371 86 A HA 0.691 5.011 4.320 -0.000 0.000 0.257 86 A C 0.770 178.025 177.584 -0.549 0.000 1.089 86 A CA 0.957 52.577 52.037 -0.694 0.000 0.794 86 A CB 0.255 18.558 19.000 -1.163 0.000 1.029 86 A HN 0.577 nan 8.150 nan 0.000 0.488 87 H N 0.152 119.071 119.070 -0.251 0.000 2.465 87 H HA 0.292 4.848 4.556 -0.000 0.000 0.289 87 H C -0.682 174.130 175.328 -0.860 0.000 1.022 87 H CA 1.278 57.053 56.048 -0.454 0.000 1.340 87 H CB 0.200 29.820 29.762 -0.236 0.000 1.437 87 H HN 0.571 nan 8.280 nan 0.000 0.539 88 F N -0.426 119.506 119.950 -0.030 0.000 2.645 88 F HA 0.392 4.919 4.527 -0.000 0.000 0.310 88 F C -1.236 174.491 175.800 -0.121 0.000 1.102 88 F CA -1.255 56.713 58.000 -0.053 0.000 0.952 88 F CB 2.136 41.129 39.000 -0.012 0.000 1.326 88 F HN -0.217 nan 8.300 nan 0.000 0.456 89 L N 1.180 122.467 121.223 0.106 0.000 2.410 89 L HA 0.849 5.189 4.340 -0.000 0.000 0.270 89 L C -1.101 175.790 176.870 0.036 0.000 0.983 89 L CA -0.024 54.818 54.840 0.003 0.000 0.822 89 L CB 2.022 44.054 42.059 -0.045 0.000 1.285 89 L HN 0.540 nan 8.230 nan 0.000 0.409 90 S N 3.444 119.150 115.700 0.011 0.000 2.595 90 S HA 0.559 5.029 4.470 -0.000 0.000 0.281 90 S C 0.422 175.023 174.600 0.002 0.000 1.117 90 S CA -0.810 57.396 58.200 0.010 0.000 0.873 90 S CB 2.237 65.439 63.200 0.004 0.000 1.108 90 S HN 0.666 nan 8.310 nan 0.000 0.477 91 R N 0.801 121.305 120.500 0.005 0.000 2.310 91 R HA 0.213 4.553 4.340 -0.000 0.000 0.202 91 R C 0.118 176.424 176.300 0.010 0.000 0.933 91 R CA 0.247 56.351 56.100 0.007 0.000 1.054 91 R CB 0.116 30.422 30.300 0.009 0.000 0.985 91 R HN 0.720 nan 8.270 nan 0.000 0.489 92 S N -1.790 113.915 115.700 0.009 0.000 2.595 92 S HA 0.092 4.562 4.470 -0.000 0.000 0.270 92 S C 0.075 174.681 174.600 0.010 0.000 1.145 92 S CA -0.927 57.281 58.200 0.014 0.000 0.825 92 S CB 0.875 64.087 63.200 0.020 0.000 1.107 92 S HN -0.022 nan 8.310 nan 0.000 0.461 93 L N 1.256 122.487 121.223 0.014 0.000 2.083 93 L HA 0.041 4.381 4.340 -0.000 0.000 0.209 93 L C 2.036 178.905 176.870 -0.001 0.000 1.083 93 L CA 2.369 57.207 54.840 -0.003 0.000 0.752 93 L CB -0.824 41.234 42.059 -0.002 0.000 0.899 93 L HN 0.962 nan 8.230 nan 0.000 0.433 94 D N -0.591 119.831 120.400 0.038 0.000 2.117 94 D HA -0.200 4.440 4.640 -0.000 0.000 0.197 94 D C 1.642 177.956 176.300 0.023 0.000 0.987 94 D CA 1.255 55.289 54.000 0.057 0.000 0.829 94 D CB 0.056 40.898 40.800 0.071 0.000 0.961 94 D HN 0.394 nan 8.370 nan 0.000 0.460 95 D N -0.067 120.340 120.400 0.012 0.000 2.117 95 D HA -0.080 4.560 4.640 -0.000 0.000 0.197 95 D C 1.955 178.243 176.300 -0.020 0.000 0.987 95 D CA 1.344 55.344 54.000 -0.001 0.000 0.829 95 D CB -0.427 40.375 40.800 0.003 0.000 0.961 95 D HN 0.236 nan 8.370 nan 0.000 0.460 96 A N 0.665 123.470 122.820 -0.025 0.000 1.883 96 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 96 A C 2.362 179.905 177.584 -0.069 0.000 1.186 96 A CA 1.049 53.057 52.037 -0.048 0.000 0.624 96 A CB -0.803 18.175 19.000 -0.036 0.000 0.822 96 A HN 0.227 nan 8.150 nan 0.000 0.444 97 L N -0.959 120.230 121.223 -0.056 0.000 2.093 97 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 97 L C 2.544 179.386 176.870 -0.045 0.000 1.085 97 L CA 1.603 56.408 54.840 -0.058 0.000 0.755 97 L CB -0.547 41.479 42.059 -0.056 0.000 0.904 97 L HN 0.357 nan 8.230 nan 0.000 0.435 98 K N 0.062 120.444 120.400 -0.029 0.000 2.103 98 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 98 K C 2.052 178.619 176.600 -0.054 0.000 1.048 98 K CA 1.154 57.424 56.287 -0.027 0.000 0.930 98 K CB -0.254 32.238 32.500 -0.013 0.000 0.716 98 K HN 0.074 nan 8.250 nan 0.000 0.444 99 L N 1.402 122.576 121.223 -0.081 0.000 2.127 99 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 99 L C 2.343 179.110 176.870 -0.172 0.000 1.089 99 L CA 2.039 56.801 54.840 -0.130 0.000 0.757 99 L CB -0.866 41.085 42.059 -0.180 0.000 0.899 99 L HN 0.315 nan 8.230 nan 0.000 0.434 100 T N -2.977 111.484 114.554 -0.155 0.000 3.007 100 T HA -0.167 4.183 4.350 -0.000 0.000 0.270 100 T C 1.458 176.097 174.700 -0.102 0.000 1.107 100 T CA 1.130 63.138 62.100 -0.153 0.000 1.118 100 T CB -0.468 68.331 68.868 -0.114 0.000 0.889 100 T HN 0.723 nan 8.240 nan 0.000 0.506 101 E N 0.086 120.241 120.200 -0.075 0.000 2.452 101 E HA 0.044 4.394 4.350 -0.000 0.000 0.197 101 E C 0.359 176.934 176.600 -0.042 0.000 1.022 101 E CA -0.354 56.017 56.400 -0.048 0.000 0.890 101 E CB 0.022 29.703 29.700 -0.032 0.000 0.918 101 E HN 0.395 nan 8.360 nan 0.000 0.496 102 Q N 1.289 121.057 119.800 -0.053 0.000 2.492 102 Q HA 0.095 4.435 4.340 -0.000 0.000 0.238 102 Q C -1.649 174.333 176.000 -0.030 0.000 1.045 102 Q CA -1.669 54.113 55.803 -0.036 0.000 0.934 102 Q CB 0.117 28.834 28.738 -0.036 0.000 1.276 102 Q HN -0.010 nan 8.270 nan 0.000 0.521 103 P HA -0.192 nan 4.420 nan 0.000 0.216 103 P C 1.107 178.409 177.300 0.004 0.000 1.150 103 P CA 1.513 64.612 63.100 -0.003 0.000 0.837 103 P CB 0.242 31.946 31.700 0.006 0.000 0.786 104 E N -0.351 119.858 120.200 0.016 0.000 2.051 104 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 104 E C 1.579 178.194 176.600 0.024 0.000 0.991 104 E CA 1.048 57.477 56.400 0.049 0.000 0.799 104 E CB -0.427 29.345 29.700 0.120 0.000 0.748 104 E HN 0.178 nan 8.360 nan 0.000 0.449 105 L N 0.449 121.645 121.223 -0.046 0.000 2.585 105 L HA 0.281 4.621 4.340 -0.000 0.000 0.226 105 L C 0.655 177.488 176.870 -0.061 0.000 1.113 105 L CA -0.282 54.505 54.840 -0.088 0.000 0.876 105 L CB 0.270 42.190 42.059 -0.231 0.000 1.072 105 L HN 0.059 nan 8.230 nan 0.000 0.468 106 A N 0.700 123.495 122.820 -0.042 0.000 2.548 106 A HA 0.012 4.332 4.320 -0.000 0.000 0.247 106 A C 0.882 178.454 177.584 -0.020 0.000 1.067 106 A CA 0.175 52.194 52.037 -0.030 0.000 0.757 106 A CB -0.150 18.838 19.000 -0.020 0.000 0.996 106 A HN 0.594 nan 8.150 nan 0.000 0.504 107 N N 0.599 119.288 118.700 -0.020 0.000 2.741 107 N HA -0.157 4.583 4.740 -0.000 0.000 0.251 107 N C 0.618 176.121 175.510 -0.012 0.000 1.112 107 N CA 1.790 54.832 53.050 -0.013 0.000 0.750 107 N CB -0.586 37.897 38.487 -0.008 0.000 1.119 107 N HN 0.873 nan 8.380 nan 0.000 0.561 108 K N -0.432 119.957 120.400 -0.019 0.000 2.391 108 K HA 0.203 4.523 4.320 -0.000 0.000 0.197 108 K C 0.306 176.896 176.600 -0.017 0.000 1.087 108 K CA 0.290 56.568 56.287 -0.016 0.000 1.012 108 K CB 1.202 33.694 32.500 -0.014 0.000 0.925 108 K HN -0.088 nan 8.250 nan 0.000 0.547 109 V N 2.009 121.909 119.914 -0.023 0.000 2.435 109 V HA 0.059 4.179 4.120 -0.000 0.000 0.290 109 V C 0.306 176.399 176.094 -0.002 0.000 1.030 109 V CA -0.322 61.969 62.300 -0.016 0.000 0.881 109 V CB 1.656 33.458 31.823 -0.035 0.000 0.983 109 V HN 0.079 nan 8.190 nan 0.000 0.445 110 D N 3.578 123.988 120.400 0.016 0.000 2.397 110 D HA 0.228 4.868 4.640 -0.000 0.000 0.262 110 D C 0.663 176.982 176.300 0.032 0.000 1.323 110 D CA 0.603 54.618 54.000 0.026 0.000 0.999 110 D CB 0.205 41.027 40.800 0.037 0.000 0.971 110 D HN 0.454 nan 8.370 nan 0.000 0.338 111 M N 0.546 120.188 119.600 0.070 0.000 2.288 111 M HA 0.368 4.848 4.480 -0.000 0.000 0.334 111 M C -0.687 175.642 176.300 0.048 0.000 1.150 111 M CA -0.784 54.542 55.300 0.043 0.000 1.118 111 M CB 2.395 35.072 32.600 0.129 0.000 1.501 111 M HN -0.149 nan 8.290 nan 0.000 0.462 112 V N 1.560 121.419 119.914 -0.091 0.000 2.398 112 V HA 0.346 4.466 4.120 -0.000 0.000 0.286 112 V C -1.377 174.589 176.094 -0.213 0.000 1.026 112 V CA -0.478 61.786 62.300 -0.060 0.000 0.868 112 V CB 0.934 32.714 31.823 -0.072 0.000 0.982 112 V HN 0.764 nan 8.190 nan 0.000 0.443 113 W N 4.924 126.224 121.300 -0.001 0.000 2.538 113 W HA 0.676 5.336 4.660 -0.000 0.000 0.322 113 W C -0.677 175.876 176.519 0.057 0.000 1.028 113 W CA -0.610 56.745 57.345 0.017 0.000 1.228 113 W CB 1.571 31.004 29.460 -0.046 0.000 1.356 113 W HN 0.289 nan 8.180 nan 0.000 0.452 114 I N 4.501 125.242 120.570 0.285 0.000 2.325 114 I HA 0.100 4.270 4.170 -0.000 0.000 0.291 114 I C 0.838 177.161 176.117 0.344 0.000 1.019 114 I CA -0.679 60.761 61.300 0.234 0.000 1.302 114 I CB 1.038 39.145 38.000 0.179 0.000 1.401 114 I HN 0.413 nan 8.210 nan 0.000 0.485 115 V N 3.624 123.681 119.914 0.238 0.000 3.176 115 V HA 0.844 4.963 4.120 -0.000 0.000 0.332 115 V C 0.533 176.671 176.094 0.073 0.000 1.414 115 V CA 0.306 62.798 62.300 0.320 0.000 1.133 115 V CB -0.501 31.589 31.823 0.444 0.000 1.088 115 V HN 1.061 nan 8.190 nan 0.000 0.473 116 G N -0.707 107.864 108.800 -0.381 0.000 2.525 116 G HA2 0.361 4.321 3.960 -0.000 0.000 0.685 116 G HA3 0.361 4.321 3.960 -0.000 0.000 0.685 116 G C 0.044 174.762 174.900 -0.304 0.000 1.290 116 G CA -0.157 44.498 45.100 -0.742 0.000 0.915 116 G HN 1.173 nan 8.290 nan 0.000 0.548 117 G N -0.942 107.741 108.800 -0.194 0.000 2.882 117 G HA2 0.679 4.639 3.960 -0.000 0.000 0.164 117 G HA3 0.679 4.639 3.960 -0.000 0.000 0.164 117 G C 1.874 176.729 174.900 -0.075 0.000 1.429 117 G CA 1.348 46.373 45.100 -0.125 0.000 1.059 117 G HN 2.116 nan 8.290 nan 0.000 0.581 118 S N 0.070 115.860 115.700 0.151 0.000 2.359 118 S HA -0.246 4.224 4.470 -0.000 0.000 0.222 118 S C 2.556 177.247 174.600 0.151 0.000 1.038 118 S CA 2.801 61.152 58.200 0.252 0.000 1.051 118 S CB -1.175 62.147 63.200 0.202 0.000 0.944 118 S HN 1.093 nan 8.310 nan 0.000 0.433 119 S N 1.930 117.678 115.700 0.080 0.000 2.370 119 S HA -0.101 4.369 4.470 -0.000 0.000 0.226 119 S C 1.912 176.538 174.600 0.043 0.000 1.033 119 S CA 1.320 59.554 58.200 0.057 0.000 1.011 119 S CB -1.259 61.967 63.200 0.042 0.000 0.852 119 S HN 0.450 nan 8.310 nan 0.000 0.457 120 V N 0.587 120.493 119.914 -0.012 0.000 2.343 120 V HA -0.137 3.983 4.120 -0.000 0.000 0.247 120 V C 2.403 178.510 176.094 0.020 0.000 1.051 120 V CA 1.779 64.054 62.300 -0.042 0.000 1.036 120 V CB -1.292 30.453 31.823 -0.131 0.000 0.654 120 V HN 0.436 nan 8.190 nan 0.000 0.451 121 Y N 0.825 121.195 120.300 0.116 0.000 2.128 121 Y HA -0.223 4.327 4.550 0.000 0.000 0.284 121 Y C 2.561 178.484 175.900 0.039 0.000 1.154 121 Y CA 1.639 59.816 58.100 0.129 0.000 1.149 121 Y CB -0.765 37.834 38.460 0.231 0.000 0.976 121 Y HN 0.169 nan 8.280 nan 0.000 0.505 122 K N 0.307 120.806 120.400 0.165 0.000 2.044 122 K HA -0.268 4.052 4.320 -0.000 0.000 0.210 122 K C 2.469 179.115 176.600 0.076 0.000 1.049 122 K CA 1.886 58.208 56.287 0.058 0.000 0.927 122 K CB -0.175 32.346 32.500 0.035 0.000 0.713 122 K HN 0.263 nan 8.250 nan 0.000 0.443 123 E N -0.161 120.091 120.200 0.086 0.000 2.028 123 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 123 E C 1.841 178.516 176.600 0.124 0.000 0.988 123 E CA 1.154 57.608 56.400 0.090 0.000 0.799 123 E CB -0.509 29.235 29.700 0.073 0.000 0.755 123 E HN 0.533 nan 8.360 nan 0.000 0.447 124 A N 0.580 123.476 122.820 0.125 0.000 1.902 124 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 124 A C 2.509 180.202 177.584 0.182 0.000 1.181 124 A CA 2.032 54.149 52.037 0.132 0.000 0.623 124 A CB -0.700 18.375 19.000 0.124 0.000 0.818 124 A HN 0.557 nan 8.150 nan 0.000 0.443 125 M N -0.275 119.431 119.600 0.177 0.000 2.202 125 M HA -0.135 4.345 4.480 -0.000 0.000 0.262 125 M C 0.915 177.360 176.300 0.242 0.000 1.063 125 M CA 1.132 56.560 55.300 0.214 0.000 1.097 125 M CB -0.417 32.235 32.600 0.086 0.000 1.382 125 M HN 0.388 nan 8.290 nan 0.000 0.413 126 N N -0.812 117.985 118.700 0.161 0.000 2.336 126 N HA -0.010 4.730 4.740 -0.000 0.000 0.189 126 N C 0.131 175.703 175.510 0.103 0.000 1.113 126 N CA 0.230 53.347 53.050 0.112 0.000 0.858 126 N CB -0.392 38.139 38.487 0.074 0.000 0.970 126 N HN 0.377 nan 8.380 nan 0.000 0.471 127 H N 1.784 120.884 119.070 0.050 0.000 2.815 127 H HA 0.152 4.708 4.556 -0.000 0.000 0.350 127 H C -2.103 173.234 175.328 0.014 0.000 1.080 127 H CA -0.937 55.130 56.048 0.031 0.000 1.433 127 H CB 0.591 30.374 29.762 0.035 0.000 1.432 127 H HN -0.012 nan 8.280 nan 0.000 0.592 128 P HA 0.217 nan 4.420 nan 0.000 0.272 128 P C 0.225 177.506 177.300 -0.033 0.000 1.223 128 P CA 0.783 63.775 63.100 -0.179 0.000 0.784 128 P CB 0.826 32.384 31.700 -0.235 0.000 0.923 129 G N 0.125 108.921 108.800 -0.007 0.000 2.545 129 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.216 129 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.216 129 G C -0.918 174.026 174.900 0.074 0.000 1.314 129 G CA -0.516 44.614 45.100 0.049 0.000 0.906 129 G HN 0.872 nan 8.290 nan 0.000 0.563 130 H N 0.605 119.691 119.070 0.026 0.000 2.646 130 H HA 0.605 5.161 4.556 0.000 0.000 0.325 130 H C -0.846 174.509 175.328 0.044 0.000 1.075 130 H CA -0.093 55.968 56.048 0.021 0.000 1.421 130 H CB 0.688 30.462 29.762 0.019 0.000 1.461 130 H HN 0.402 nan 8.280 nan 0.000 0.525 131 L N 5.155 126.008 121.223 -0.617 0.000 2.464 131 L HA 0.333 4.673 4.340 -0.000 0.000 0.266 131 L C -0.810 175.848 176.870 -0.353 0.000 0.965 131 L CA -0.581 54.062 54.840 -0.328 0.000 0.833 131 L CB 2.154 44.227 42.059 0.023 0.000 1.296 131 L HN 0.713 nan 8.230 nan 0.000 0.405 132 K N 4.670 124.926 120.400 -0.240 0.000 2.292 132 K HA 0.681 5.000 4.320 -0.000 0.000 0.257 132 K C -1.142 175.433 176.600 -0.042 0.000 0.940 132 K CA -0.690 55.499 56.287 -0.163 0.000 0.811 132 K CB 2.455 34.840 32.500 -0.192 0.000 1.120 132 K HN 0.426 nan 8.250 nan 0.000 0.428 133 L N 3.848 125.023 121.223 -0.080 0.000 2.298 133 L HA 0.457 4.797 4.340 -0.000 0.000 0.284 133 L C -0.836 176.015 176.870 -0.031 0.000 1.013 133 L CA -0.788 54.064 54.840 0.019 0.000 0.824 133 L CB 0.472 42.478 42.059 -0.089 0.000 1.221 133 L HN 0.445 nan 8.230 nan 0.000 0.418 134 F N 3.227 123.281 119.950 0.174 0.000 2.335 134 F HA 0.376 4.903 4.527 0.000 0.000 0.365 134 F C 0.168 176.091 175.800 0.205 0.000 1.122 134 F CA -0.581 57.567 58.000 0.246 0.000 1.151 134 F CB 1.320 40.530 39.000 0.350 0.000 1.282 134 F HN 0.073 nan 8.300 nan 0.000 0.513 135 V N 2.805 122.880 119.914 0.269 0.000 2.378 135 V HA 0.315 4.435 4.120 -0.000 0.000 0.288 135 V C -0.011 176.174 176.094 0.151 0.000 1.016 135 V CA -0.755 61.609 62.300 0.107 0.000 0.840 135 V CB 1.634 33.486 31.823 0.048 0.000 0.994 135 V HN 0.642 nan 8.190 nan 0.000 0.431 136 T N 5.963 120.570 114.554 0.088 0.000 2.727 136 T HA 0.322 4.672 4.350 -0.000 0.000 0.298 136 T C 0.263 174.885 174.700 -0.130 0.000 0.942 136 T CA -0.529 61.571 62.100 -0.000 0.000 0.997 136 T CB 0.150 68.975 68.868 -0.072 0.000 0.917 136 T HN 0.374 nan 8.240 nan 0.000 0.487 137 R N 3.724 124.168 120.500 -0.095 0.000 2.248 137 R HA 0.308 4.648 4.340 -0.000 0.000 0.337 137 R C -0.107 176.109 176.300 -0.140 0.000 1.106 137 R CA -0.328 55.715 56.100 -0.095 0.000 0.959 137 R CB 0.131 30.413 30.300 -0.030 0.000 1.075 137 R HN 0.650 nan 8.270 nan 0.000 0.480 138 I N 4.367 124.795 120.570 -0.237 0.000 2.363 138 I HA 0.072 4.242 4.170 -0.000 0.000 0.292 138 I C 1.226 177.295 176.117 -0.079 0.000 1.075 138 I CA 0.118 61.269 61.300 -0.248 0.000 1.333 138 I CB 0.660 38.299 38.000 -0.603 0.000 1.415 138 I HN 0.364 nan 8.210 nan 0.000 0.502 139 M N 7.312 126.888 119.600 -0.040 0.000 3.092 139 M HA 0.125 4.605 4.480 -0.000 0.000 0.228 139 M C -0.024 176.263 176.300 -0.022 0.000 1.301 139 M CA 0.295 55.579 55.300 -0.028 0.000 1.216 139 M CB -0.467 32.107 32.600 -0.043 0.000 1.356 139 M HN 0.593 nan 8.290 nan 0.000 0.463 140 Q N -2.388 117.407 119.800 -0.007 0.000 2.630 140 Q HA 0.422 4.762 4.340 -0.000 0.000 0.295 140 Q C -1.728 174.242 176.000 -0.049 0.000 0.944 140 Q CA -1.231 54.532 55.803 -0.066 0.000 0.766 140 Q CB 1.208 29.852 28.738 -0.157 0.000 1.471 140 Q HN -0.071 nan 8.270 nan 0.000 0.416 141 D N 0.458 120.789 120.400 -0.115 0.000 2.341 141 D HA 0.517 5.157 4.640 -0.000 0.000 0.245 141 D C -1.213 174.951 176.300 -0.226 0.000 1.106 141 D CA 0.510 54.482 54.000 -0.048 0.000 0.905 141 D CB 0.451 41.233 40.800 -0.031 0.000 1.202 141 D HN 0.289 nan 8.370 nan 0.000 0.426 142 F N -0.013 120.018 119.950 0.134 0.000 2.578 142 F HA 0.165 4.692 4.527 0.000 0.000 0.311 142 F C 0.528 176.388 175.800 0.100 0.000 1.094 142 F CA -1.054 57.025 58.000 0.133 0.000 0.923 142 F CB 1.565 40.696 39.000 0.218 0.000 1.230 142 F HN 0.138 nan 8.300 nan 0.000 0.450 143 E N 1.928 122.276 120.200 0.247 0.000 2.417 143 E HA 0.360 4.710 4.350 -0.000 0.000 0.261 143 E C -1.036 175.618 176.600 0.090 0.000 1.000 143 E CA 0.377 56.869 56.400 0.153 0.000 0.919 143 E CB 0.522 30.288 29.700 0.110 0.000 0.955 143 E HN 0.599 nan 8.360 nan 0.000 0.455 144 S N 3.024 118.749 115.700 0.043 0.000 2.588 144 S HA 0.201 4.671 4.470 -0.000 0.000 0.275 144 S C -0.829 173.659 174.600 -0.186 0.000 1.130 144 S CA -0.763 57.328 58.200 -0.180 0.000 0.855 144 S CB 1.428 64.370 63.200 -0.429 0.000 1.116 144 S HN 0.718 nan 8.310 nan 0.000 0.472 145 D N -0.886 119.348 120.400 -0.275 0.000 2.520 145 D HA 0.187 4.827 4.640 -0.000 0.000 0.223 145 D C -0.241 175.980 176.300 -0.130 0.000 1.186 145 D CA 0.040 53.995 54.000 -0.076 0.000 0.821 145 D CB 0.326 41.126 40.800 -0.001 0.000 1.072 145 D HN 0.350 nan 8.370 nan 0.000 0.518 146 T N 0.105 114.376 114.554 -0.472 0.000 2.921 146 T HA 0.589 4.939 4.350 -0.000 0.000 0.297 146 T C -1.201 173.199 174.700 -0.501 0.000 1.013 146 T CA -0.492 61.465 62.100 -0.238 0.000 0.990 146 T CB 1.356 70.162 68.868 -0.103 0.000 1.023 146 T HN -0.076 nan 8.240 nan 0.000 0.447 147 F N 1.321 121.347 119.950 0.128 0.000 2.588 147 F HA 0.708 5.236 4.527 0.001 0.000 0.314 147 F C -0.641 175.289 175.800 0.216 0.000 1.069 147 F CA -1.329 56.765 58.000 0.158 0.000 0.931 147 F CB 1.562 40.627 39.000 0.108 0.000 1.260 147 F HN 0.506 nan 8.300 nan 0.000 0.465 148 F N 4.804 124.896 119.950 0.236 0.000 2.421 148 F HA 0.635 5.162 4.527 -0.000 0.000 0.337 148 F C -2.281 173.576 175.800 0.096 0.000 1.105 148 F CA -2.605 55.463 58.000 0.113 0.000 1.049 148 F CB 1.166 40.170 39.000 0.006 0.000 1.139 148 F HN 0.161 nan 8.300 nan 0.000 0.479 149 P HA 0.234 nan 4.420 nan 0.000 0.276 149 P C -1.017 176.143 177.300 -0.233 0.000 1.261 149 P CA -0.226 62.723 63.100 -0.252 0.000 0.800 149 P CB 0.247 31.773 31.700 -0.292 0.000 1.066 150 E N 1.394 121.530 120.200 -0.107 0.000 2.414 150 E HA 0.130 4.480 4.350 -0.000 0.000 0.263 150 E C 0.184 176.693 176.600 -0.151 0.000 1.000 150 E CA -0.261 56.094 56.400 -0.074 0.000 0.914 150 E CB -0.513 29.167 29.700 -0.033 0.000 0.948 150 E HN 0.432 nan 8.360 nan 0.000 0.444 151 I N 2.033 122.504 120.570 -0.164 0.000 2.529 151 I HA 0.084 4.254 4.170 -0.000 0.000 0.284 151 I C 0.361 176.434 176.117 -0.073 0.000 1.082 151 I CA -0.341 60.818 61.300 -0.235 0.000 1.406 151 I CB 1.453 39.161 38.000 -0.485 0.000 1.405 151 I HN 0.582 nan 8.210 nan 0.000 0.548 152 D N 6.718 127.134 120.400 0.025 0.000 2.352 152 D HA 0.124 4.764 4.640 -0.000 0.000 0.245 152 D C 0.786 177.182 176.300 0.161 0.000 1.224 152 D CA 0.067 54.122 54.000 0.091 0.000 0.879 152 D CB 0.846 41.706 40.800 0.099 0.000 1.057 152 D HN 0.405 nan 8.370 nan 0.000 0.491 153 L N 2.935 124.228 121.223 0.117 0.000 2.551 153 L HA -0.030 4.310 4.340 -0.000 0.000 0.228 153 L C 1.891 178.816 176.870 0.091 0.000 1.153 153 L CA 0.282 55.204 54.840 0.137 0.000 0.851 153 L CB -0.104 42.028 42.059 0.121 0.000 0.959 153 L HN 0.393 nan 8.230 nan 0.000 0.451 154 E N 0.948 121.186 120.200 0.062 0.000 2.153 154 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 154 E C 1.989 178.591 176.600 0.002 0.000 0.988 154 E CA 1.404 57.821 56.400 0.029 0.000 0.811 154 E CB 0.246 29.957 29.700 0.019 0.000 0.746 154 E HN 0.346 nan 8.360 nan 0.000 0.466 155 K N -1.520 118.878 120.400 -0.003 0.000 2.240 155 K HA 0.074 4.394 4.320 -0.000 0.000 0.202 155 K C -0.054 176.393 176.600 -0.256 0.000 1.053 155 K CA 0.218 56.414 56.287 -0.151 0.000 0.973 155 K CB 0.317 32.695 32.500 -0.202 0.000 0.924 155 K HN 0.033 nan 8.250 nan 0.000 0.477 156 Y N 1.226 121.552 120.300 0.043 0.000 2.387 156 Y HA 0.179 4.729 4.550 -0.000 0.000 0.330 156 Y C -0.055 175.924 175.900 0.132 0.000 1.133 156 Y CA -0.607 57.546 58.100 0.089 0.000 1.152 156 Y CB 1.666 40.182 38.460 0.093 0.000 1.215 156 Y HN -0.388 nan 8.280 nan 0.000 0.466 157 K N 2.738 123.302 120.400 0.273 0.000 2.270 157 K HA 0.450 4.770 4.320 -0.000 0.000 0.255 157 K C -1.196 175.480 176.600 0.127 0.000 0.936 157 K CA -0.973 55.421 56.287 0.179 0.000 0.809 157 K CB 1.956 34.509 32.500 0.087 0.000 1.131 157 K HN 0.564 nan 8.250 nan 0.000 0.427 158 L N 3.476 124.687 121.223 -0.021 0.000 2.418 158 L HA 0.326 4.666 4.340 -0.000 0.000 0.274 158 L C -0.404 176.348 176.870 -0.197 0.000 1.135 158 L CA 0.037 54.642 54.840 -0.390 0.000 0.870 158 L CB -0.211 41.618 42.059 -0.383 0.000 1.154 158 L HN 0.593 nan 8.230 nan 0.000 0.462 159 L N 8.133 129.234 121.223 -0.202 0.000 2.380 159 L HA 0.293 4.633 4.340 -0.000 0.000 0.273 159 L C -0.969 175.866 176.870 -0.058 0.000 1.138 159 L CA -1.385 53.415 54.840 -0.066 0.000 0.832 159 L CB 0.449 42.507 42.059 -0.001 0.000 1.124 159 L HN 0.577 nan 8.230 nan 0.000 0.454 160 P HA -0.079 nan 4.420 nan 0.000 0.219 160 P C 0.109 177.421 177.300 0.019 0.000 1.150 160 P CA 0.942 64.038 63.100 -0.007 0.000 0.814 160 P CB 0.286 31.989 31.700 0.005 0.000 0.787 161 E N -2.177 118.056 120.200 0.055 0.000 2.454 161 E HA 0.513 4.863 4.350 -0.000 0.000 0.279 161 E C -2.228 174.486 176.600 0.189 0.000 1.029 161 E CA -1.015 55.444 56.400 0.097 0.000 0.831 161 E CB 1.347 31.088 29.700 0.069 0.000 1.405 161 E HN 0.081 nan 8.360 nan 0.000 0.463 162 Y N 0.048 120.379 120.300 0.051 0.000 2.441 162 Y HA 0.595 5.145 4.550 -0.000 0.000 0.334 162 Y C -2.805 173.155 175.900 0.100 0.000 1.061 162 Y CA -2.318 55.828 58.100 0.077 0.000 1.032 162 Y CB 2.775 41.288 38.460 0.088 0.000 1.266 162 Y HN 0.629 nan 8.280 nan 0.000 0.441 163 P HA 0.272 nan 4.420 nan 0.000 0.268 163 P C 0.437 177.729 177.300 -0.013 0.000 1.204 163 P CA 1.769 64.777 63.100 -0.153 0.000 0.768 163 P CB 0.741 32.295 31.700 -0.243 0.000 0.842 164 G N 1.075 109.912 108.800 0.061 0.000 2.176 164 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.253 164 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.253 164 G C -0.099 174.911 174.900 0.183 0.000 0.979 164 G CA -0.094 45.072 45.100 0.111 0.000 0.641 164 G HN 0.548 nan 8.290 nan 0.000 0.530 165 V N 2.055 122.110 119.914 0.235 0.000 2.487 165 V HA 0.566 4.686 4.120 -0.000 0.000 0.298 165 V C 0.851 177.062 176.094 0.194 0.000 1.028 165 V CA -0.928 61.527 62.300 0.258 0.000 0.860 165 V CB 1.743 33.804 31.823 0.397 0.000 0.991 165 V HN 0.333 nan 8.190 nan 0.000 0.427 166 L N 3.248 124.581 121.223 0.183 0.000 2.453 166 L HA 0.176 4.516 4.340 -0.000 0.000 0.272 166 L C 1.336 178.332 176.870 0.210 0.000 1.182 166 L CA 0.312 55.272 54.840 0.199 0.000 0.858 166 L CB 0.890 43.096 42.059 0.244 0.000 1.120 166 L HN 0.741 nan 8.230 nan 0.000 0.474 167 S N -0.353 115.419 115.700 0.120 0.000 2.483 167 S HA 0.032 4.502 4.470 -0.000 0.000 0.221 167 S C 0.294 174.910 174.600 0.025 0.000 1.030 167 S CA -0.109 58.138 58.200 0.078 0.000 0.925 167 S CB 0.104 63.336 63.200 0.053 0.000 0.795 167 S HN 0.637 nan 8.310 nan 0.000 0.511 168 D N 1.548 121.951 120.400 0.006 0.000 2.329 168 D HA 0.249 4.889 4.640 -0.000 0.000 0.246 168 D C -0.025 176.206 176.300 -0.115 0.000 1.111 168 D CA -0.248 53.725 54.000 -0.045 0.000 0.941 168 D CB 0.887 41.663 40.800 -0.040 0.000 1.169 168 D HN -0.108 nan 8.370 nan 0.000 0.441 169 V N 2.597 122.425 119.914 -0.143 0.000 2.617 169 V HA -0.071 4.049 4.120 -0.000 0.000 0.304 169 V C 0.690 176.597 176.094 -0.312 0.000 1.040 169 V CA 0.210 62.371 62.300 -0.231 0.000 1.149 169 V CB 0.325 32.042 31.823 -0.176 0.000 0.914 169 V HN 0.328 nan 8.190 nan 0.000 0.487 170 Q N 3.641 123.104 119.800 -0.562 0.000 2.215 170 Q HA 0.616 4.956 4.340 -0.000 0.000 0.256 170 Q C -0.356 175.227 176.000 -0.695 0.000 0.972 170 Q CA -0.473 54.904 55.803 -0.709 0.000 0.889 170 Q CB 2.321 30.303 28.738 -1.261 0.000 1.281 170 Q HN 0.836 nan 8.270 nan 0.000 0.456 171 E N 0.761 120.687 120.200 -0.457 0.000 2.291 171 E HA 0.322 4.672 4.350 -0.000 0.000 0.276 171 E C -1.485 175.050 176.600 -0.110 0.000 0.896 171 E CA -0.069 56.179 56.400 -0.254 0.000 0.774 171 E CB 1.372 30.979 29.700 -0.154 0.000 1.227 171 E HN 0.466 nan 8.360 nan 0.000 0.413 172 E N 3.303 123.507 120.200 0.007 0.000 2.275 172 E HA 0.237 4.587 4.350 -0.000 0.000 0.270 172 E C -0.909 175.734 176.600 0.071 0.000 0.882 172 E CA -0.988 55.456 56.400 0.072 0.000 0.758 172 E CB 1.541 31.337 29.700 0.161 0.000 1.195 172 E HN 0.370 nan 8.360 nan 0.000 0.419 173 K N 1.005 121.439 120.400 0.056 0.000 3.077 173 K HA -0.256 4.063 4.320 -0.000 0.000 0.264 173 K C 0.646 177.281 176.600 0.059 0.000 1.008 173 K CA 1.012 57.335 56.287 0.060 0.000 0.740 173 K CB -2.037 30.508 32.500 0.074 0.000 1.273 173 K HN 1.149 nan 8.250 nan 0.000 0.477 174 G N -0.314 108.508 108.800 0.037 0.000 2.196 174 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.268 174 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.268 174 G C 0.263 175.184 174.900 0.035 0.000 0.975 174 G CA 0.616 45.732 45.100 0.027 0.000 0.648 174 G HN 0.469 nan 8.290 nan 0.000 0.538 175 I N 0.876 121.480 120.570 0.058 0.000 2.312 175 I HA 0.308 4.478 4.170 -0.000 0.000 0.290 175 I C 0.498 176.639 176.117 0.039 0.000 1.008 175 I CA -0.614 60.733 61.300 0.079 0.000 1.226 175 I CB 1.307 39.386 38.000 0.131 0.000 1.371 175 I HN -0.065 nan 8.210 nan 0.000 0.468 176 K N 6.685 127.075 120.400 -0.016 0.000 2.249 176 K HA 0.473 4.793 4.320 -0.000 0.000 0.280 176 K C -1.136 175.424 176.600 -0.066 0.000 1.033 176 K CA -0.315 55.905 56.287 -0.112 0.000 0.946 176 K CB 1.110 33.544 32.500 -0.109 0.000 1.005 176 K HN 0.498 nan 8.250 nan 0.000 0.469 177 Y N -0.771 119.377 120.300 -0.254 0.000 2.638 177 Y HA 0.505 5.054 4.550 -0.000 0.000 0.335 177 Y C -1.474 174.180 175.900 -0.411 0.000 1.155 177 Y CA -1.491 56.404 58.100 -0.341 0.000 1.046 177 Y CB 1.228 39.423 38.460 -0.441 0.000 1.303 177 Y HN 0.465 nan 8.280 nan 0.000 0.460 178 K N 0.994 121.267 120.400 -0.212 0.000 2.502 178 K HA 0.629 4.949 4.320 -0.000 0.000 0.257 178 K C -2.146 174.312 176.600 -0.236 0.000 0.938 178 K CA -0.710 55.397 56.287 -0.300 0.000 0.819 178 K CB 2.142 34.549 32.500 -0.155 0.000 1.333 178 K HN 0.496 nan 8.250 nan 0.000 0.434 179 F N 1.695 121.626 119.950 -0.032 0.000 2.411 179 F HA 0.316 4.843 4.527 0.000 0.000 0.355 179 F C 0.290 176.093 175.800 0.005 0.000 1.117 179 F CA -0.301 57.671 58.000 -0.046 0.000 1.139 179 F CB 1.150 40.056 39.000 -0.158 0.000 1.120 179 F HN 0.455 nan 8.300 nan 0.000 0.493 180 E N 1.946 122.267 120.200 0.203 0.000 2.221 180 E HA 0.697 5.047 4.350 -0.000 0.000 0.268 180 E C -1.272 175.332 176.600 0.006 0.000 0.933 180 E CA -1.017 55.416 56.400 0.054 0.000 0.809 180 E CB 2.831 32.548 29.700 0.029 0.000 1.190 180 E HN 0.262 nan 8.360 nan 0.000 0.406 181 V N 2.712 122.504 119.914 -0.203 0.000 2.531 181 V HA 0.343 4.463 4.120 -0.000 0.000 0.301 181 V C -1.273 174.575 176.094 -0.411 0.000 1.034 181 V CA -0.854 61.209 62.300 -0.395 0.000 0.865 181 V CB 0.607 32.080 31.823 -0.584 0.000 0.995 181 V HN 0.571 nan 8.190 nan 0.000 0.424 182 Y N 2.074 122.229 120.300 -0.241 0.000 2.487 182 Y HA 0.736 5.286 4.550 -0.000 0.000 0.337 182 Y C 0.228 176.102 175.900 -0.043 0.000 1.076 182 Y CA -0.763 57.288 58.100 -0.082 0.000 1.115 182 Y CB 1.949 40.371 38.460 -0.063 0.000 1.235 182 Y HN 0.690 nan 8.280 nan 0.000 0.468 183 E N 1.962 122.318 120.200 0.261 0.000 2.331 183 E HA 0.463 4.813 4.350 -0.000 0.000 0.275 183 E C -1.846 174.818 176.600 0.107 0.000 0.895 183 E CA -1.069 55.422 56.400 0.152 0.000 0.753 183 E CB 1.734 31.475 29.700 0.069 0.000 1.216 183 E HN 0.642 nan 8.360 nan 0.000 0.434 184 K N 2.161 122.498 120.400 -0.104 0.000 2.371 184 K HA 0.463 4.783 4.320 -0.000 0.000 0.251 184 K C -0.617 175.927 176.600 -0.094 0.000 0.934 184 K CA -0.671 55.460 56.287 -0.260 0.000 0.798 184 K CB 1.703 33.777 32.500 -0.709 0.000 1.204 184 K HN 0.422 nan 8.250 nan 0.000 0.427 185 N N 0.411 119.106 118.700 -0.008 0.000 2.405 185 N HA 0.091 4.831 4.740 -0.000 0.000 0.175 185 N C -0.654 174.882 175.510 0.044 0.000 1.051 185 N CA 1.186 54.297 53.050 0.102 0.000 0.899 185 N CB 0.523 39.060 38.487 0.083 0.000 1.000 185 N HN 0.842 nan 8.380 nan 0.000 0.451 186 D N 0.000 120.382 120.400 -0.031 0.000 6.856 186 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 186 D CA 0.000 53.977 54.000 -0.039 0.000 0.868 186 D CB 0.000 nan 40.800 nan 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683