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 104l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKAELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.691 176.300 -1.015 0.000 1.140 1 M CA 0.000 54.650 55.300 -1.083 0.000 0.988 1 M CB 0.000 31.473 32.600 -1.879 0.000 1.302 2 N N 1.108 119.388 118.700 -0.699 0.000 2.761 2 N HA 0.674 5.415 4.740 0.003 0.000 0.283 2 N C 0.405 175.749 175.510 -0.277 0.000 1.377 2 N CA -1.020 51.861 53.050 -0.282 0.000 0.791 2 N CB 0.625 39.076 38.487 -0.059 0.000 1.540 2 N HN 0.273 nan 8.380 nan 0.000 0.539 3 I N -0.497 119.976 120.570 -0.161 0.000 2.163 3 I HA -0.044 4.127 4.170 0.003 0.000 0.243 3 I C 1.096 176.944 176.117 -0.449 0.000 1.085 3 I CA 1.485 62.584 61.300 -0.337 0.000 1.347 3 I CB -0.472 37.212 38.000 -0.527 0.000 1.044 3 I HN 0.611 nan 8.210 nan 0.000 0.408 4 F N 0.590 120.401 119.950 -0.233 0.000 2.365 4 F HA -0.090 4.439 4.527 0.002 0.000 0.300 4 F C 2.390 178.174 175.800 -0.027 0.000 1.090 4 F CA 1.147 59.015 58.000 -0.219 0.000 1.408 4 F CB -0.566 38.271 39.000 -0.270 0.000 1.060 4 F HN 0.163 nan 8.300 nan 0.000 0.534 5 E N -0.460 119.748 120.200 0.014 0.000 2.190 5 E HA -0.095 4.257 4.350 0.003 0.000 0.191 5 E C 2.210 178.759 176.600 -0.085 0.000 0.978 5 E CA 0.340 56.714 56.400 -0.044 0.000 0.839 5 E CB -0.071 29.536 29.700 -0.155 0.000 0.787 5 E HN 0.346 nan 8.360 nan 0.000 0.473 6 M N 0.623 120.080 119.600 -0.239 0.000 2.059 6 M HA -0.180 4.302 4.480 0.003 0.000 0.259 6 M C 2.104 178.374 176.300 -0.050 0.000 1.072 6 M CA 1.445 56.557 55.300 -0.313 0.000 1.117 6 M CB -0.022 32.328 32.600 -0.415 0.000 1.320 6 M HN 0.159 nan 8.290 nan 0.000 0.408 7 L N -0.624 120.571 121.223 -0.047 0.000 1.970 7 L HA -0.294 4.048 4.340 0.003 0.000 0.212 7 L C 2.598 179.512 176.870 0.072 0.000 1.071 7 L CA 1.592 56.440 54.840 0.013 0.000 0.751 7 L CB -0.801 41.230 42.059 -0.048 0.000 0.889 7 L HN 0.340 nan 8.230 nan 0.000 0.432 8 R N -0.254 120.335 120.500 0.148 0.000 2.211 8 R HA -0.194 4.148 4.340 0.003 0.000 0.240 8 R C 2.147 178.467 176.300 0.033 0.000 1.144 8 R CA 1.279 57.387 56.100 0.013 0.000 0.992 8 R CB -0.282 30.033 30.300 0.025 0.000 0.869 8 R HN 0.385 nan 8.270 nan 0.000 0.462 9 I N 0.535 121.162 120.570 0.095 0.000 2.141 9 I HA -0.268 3.903 4.170 0.003 0.000 0.236 9 I C 1.529 177.717 176.117 0.119 0.000 1.071 9 I CA 1.403 62.777 61.300 0.124 0.000 1.345 9 I CB -0.139 38.007 38.000 0.244 0.000 1.066 9 I HN 0.068 nan 8.210 nan 0.000 0.406 10 D N 0.665 121.178 120.400 0.188 0.000 2.228 10 D HA -0.196 4.446 4.640 0.003 0.000 0.203 10 D C 1.681 178.059 176.300 0.131 0.000 0.988 10 D CA 1.288 55.394 54.000 0.177 0.000 0.864 10 D CB -0.136 40.816 40.800 0.253 0.000 0.928 10 D HN 0.569 nan 8.370 nan 0.000 0.469 11 E N -0.378 119.876 120.200 0.090 0.000 2.514 11 E HA 0.312 4.664 4.350 0.003 0.000 0.215 11 E C 1.288 177.894 176.600 0.009 0.000 0.946 11 E CA 0.306 56.757 56.400 0.085 0.000 1.038 11 E CB 0.726 30.525 29.700 0.166 0.000 1.069 11 E HN 0.107 nan 8.360 nan 0.000 0.503 12 G N 2.525 111.306 108.800 -0.031 0.000 2.953 12 G HA2 -0.265 3.697 3.960 0.003 0.000 0.421 12 G HA3 -0.265 3.697 3.960 0.003 0.000 0.421 12 G C -0.466 174.371 174.900 -0.105 0.000 1.531 12 G CA -0.407 44.656 45.100 -0.062 0.000 0.971 12 G HN 0.175 nan 8.290 nan 0.000 0.558 13 L N 0.755 121.916 121.223 -0.104 0.000 2.357 13 L HA 0.719 5.061 4.340 0.003 0.000 0.273 13 L C 0.516 177.305 176.870 -0.134 0.000 1.080 13 L CA -0.449 54.325 54.840 -0.111 0.000 0.803 13 L CB 1.144 43.154 42.059 -0.082 0.000 1.174 13 L HN 0.776 nan 8.230 nan 0.000 0.443 14 R N 5.005 125.424 120.500 -0.136 0.000 2.921 14 R HA 0.133 4.474 4.340 0.003 0.000 0.269 14 R C 0.340 176.588 176.300 -0.086 0.000 1.696 14 R CA -0.474 55.513 56.100 -0.189 0.000 1.161 14 R CB 1.201 31.219 30.300 -0.471 0.000 1.337 14 R HN 0.567 nan 8.270 nan 0.000 0.496 15 L N 1.314 122.505 121.223 -0.053 0.000 1.989 15 L HA -0.123 4.218 4.340 0.003 0.000 0.211 15 L C 1.009 177.891 176.870 0.020 0.000 1.071 15 L CA 1.890 56.724 54.840 -0.009 0.000 0.749 15 L CB -0.105 41.949 42.059 -0.008 0.000 0.890 15 L HN 0.289 nan 8.230 nan 0.000 0.431 16 K N 0.226 120.635 120.400 0.015 0.000 2.143 16 K HA 0.312 4.634 4.320 0.003 0.000 0.272 16 K C 0.024 176.717 176.600 0.154 0.000 1.001 16 K CA -0.518 55.809 56.287 0.068 0.000 0.915 16 K CB 0.680 33.215 32.500 0.059 0.000 1.047 16 K HN -0.055 nan 8.250 nan 0.000 0.458 17 I N 3.558 124.260 120.570 0.220 0.000 3.411 17 I HA -0.124 4.047 4.170 0.003 0.000 0.291 17 I C 0.093 176.521 176.117 0.519 0.000 1.273 17 I CA 0.683 62.199 61.300 0.360 0.000 1.366 17 I CB -0.610 37.532 38.000 0.237 0.000 1.327 17 I HN 0.838 nan 8.210 nan 0.000 0.596 18 Y N 0.536 120.931 120.300 0.158 0.000 3.005 18 Y HA 0.457 5.009 4.550 0.003 0.000 0.408 18 Y C -1.747 174.203 175.900 0.083 0.000 1.148 18 Y CA -1.929 56.240 58.100 0.115 0.000 1.235 18 Y CB 0.165 38.663 38.460 0.063 0.000 1.602 18 Y HN 0.421 nan 8.280 nan 0.000 0.479 19 K N 1.669 121.826 120.400 -0.405 0.000 2.123 19 K HA 0.475 4.796 4.320 0.003 0.000 0.248 19 K C -0.761 175.575 176.600 -0.440 0.000 0.969 19 K CA -0.572 55.391 56.287 -0.540 0.000 0.882 19 K CB 1.067 33.320 32.500 -0.411 0.000 1.080 19 K HN 0.730 nan 8.250 nan 0.000 0.441 20 D N -0.339 119.847 120.400 -0.357 0.000 2.539 20 D HA 0.083 4.724 4.640 0.003 0.000 0.280 20 D C 0.780 176.997 176.300 -0.138 0.000 1.208 20 D CA -0.492 53.421 54.000 -0.144 0.000 1.088 20 D CB -0.193 40.550 40.800 -0.094 0.000 1.149 20 D HN 0.351 nan 8.370 nan 0.000 0.596 21 T N -0.347 114.155 114.554 -0.086 0.000 2.635 21 T HA -0.240 4.112 4.350 0.003 0.000 0.265 21 T C 0.426 175.010 174.700 -0.194 0.000 1.058 21 T CA 2.087 64.127 62.100 -0.101 0.000 1.162 21 T CB -0.458 68.370 68.868 -0.066 0.000 0.859 21 T HN 0.576 nan 8.240 nan 0.000 0.449 22 E N 0.716 120.710 120.200 -0.344 0.000 2.561 22 E HA 0.496 4.848 4.350 0.003 0.000 0.225 22 E C 0.686 176.788 176.600 -0.830 0.000 1.035 22 E CA -0.381 55.678 56.400 -0.568 0.000 0.904 22 E CB 0.449 29.720 29.700 -0.714 0.000 1.291 22 E HN 0.290 nan 8.360 nan 0.000 0.444 23 G N 2.293 110.821 108.800 -0.454 0.000 2.452 23 G HA2 -0.292 3.669 3.960 0.003 0.000 0.311 23 G HA3 -0.292 3.669 3.960 0.003 0.000 0.311 23 G C -0.491 174.222 174.900 -0.312 0.000 0.841 23 G CA 0.682 45.563 45.100 -0.364 0.000 0.907 23 G HN 0.392 nan 8.290 nan 0.000 0.502 24 Y N -1.259 118.845 120.300 -0.327 0.000 2.361 24 Y HA 0.530 5.082 4.550 0.003 0.000 0.332 24 Y C 0.472 176.122 175.900 -0.416 0.000 1.101 24 Y CA -2.552 55.361 58.100 -0.312 0.000 1.137 24 Y CB 0.758 39.118 38.460 -0.166 0.000 1.207 24 Y HN 0.179 nan 8.280 nan 0.000 0.463 25 Y N 1.463 121.771 120.300 0.014 0.000 2.402 25 Y HA 0.385 4.937 4.550 0.002 0.000 0.333 25 Y C 0.729 176.546 175.900 -0.137 0.000 1.076 25 Y CA 0.298 58.339 58.100 -0.098 0.000 1.299 25 Y CB 0.527 38.967 38.460 -0.032 0.000 1.197 25 Y HN 0.520 nan 8.280 nan 0.000 0.517 26 T N 3.719 118.180 114.554 -0.154 0.000 2.696 26 T HA 0.762 5.113 4.350 0.003 0.000 0.291 26 T C -1.317 173.567 174.700 0.306 0.000 1.095 26 T CA -0.787 61.276 62.100 -0.062 0.000 1.026 26 T CB 2.058 70.731 68.868 -0.325 0.000 1.390 26 T HN 0.477 nan 8.240 nan 0.000 0.513 27 I N -0.720 120.179 120.570 0.547 0.000 2.739 27 I HA 0.458 4.629 4.170 0.003 0.000 0.295 27 I C 0.224 176.519 176.117 0.296 0.000 1.677 27 I CA 0.500 62.074 61.300 0.457 0.000 0.976 27 I CB 1.405 39.570 38.000 0.276 0.000 1.430 27 I HN 1.030 nan 8.210 nan 0.000 0.525 28 G N 5.228 114.113 108.800 0.141 0.000 2.527 28 G HA2 -0.247 3.714 3.960 0.003 0.000 0.268 28 G HA3 -0.247 3.714 3.960 0.003 0.000 0.268 28 G C -0.123 174.792 174.900 0.025 0.000 1.175 28 G CA 0.149 45.287 45.100 0.063 0.000 0.962 28 G HN 0.834 nan 8.290 nan 0.000 0.560 29 I N 2.526 123.080 120.570 -0.026 0.000 2.234 29 I HA 0.465 4.637 4.170 0.003 0.000 0.287 29 I C 1.345 177.521 176.117 0.099 0.000 1.131 29 I CA 0.591 61.793 61.300 -0.164 0.000 1.335 29 I CB -0.122 37.435 38.000 -0.739 0.000 1.511 29 I HN 1.902 nan 8.210 nan 0.000 0.588 30 G N 2.968 111.910 108.800 0.236 0.000 2.289 30 G HA2 -0.318 3.644 3.960 0.003 0.000 0.280 30 G HA3 -0.318 3.644 3.960 0.003 0.000 0.280 30 G C -0.101 174.951 174.900 0.252 0.000 1.089 30 G CA -0.212 45.079 45.100 0.318 0.000 0.939 30 G HN 0.802 nan 8.290 nan 0.000 0.499 31 H N -0.245 118.942 119.070 0.195 0.000 2.818 31 H HA 0.524 5.081 4.556 0.002 0.000 0.269 31 H C 0.804 176.185 175.328 0.088 0.000 1.277 31 H CA -0.781 55.351 56.048 0.139 0.000 1.290 31 H CB 0.318 30.169 29.762 0.148 0.000 1.479 31 H HN 0.590 nan 8.280 nan 0.000 0.507 32 L N 4.519 125.509 121.223 -0.389 0.000 2.499 32 L HA 0.093 4.435 4.340 0.003 0.000 0.273 32 L C -0.330 176.400 176.870 -0.233 0.000 1.195 32 L CA 0.436 55.132 54.840 -0.241 0.000 0.882 32 L CB 0.479 42.426 42.059 -0.186 0.000 1.133 32 L HN 0.780 nan 8.230 nan 0.000 0.483 33 L N 3.606 124.816 121.223 -0.022 0.000 2.463 33 L HA 0.322 4.663 4.340 0.003 0.000 0.219 33 L C 0.736 177.606 176.870 -0.001 0.000 1.088 33 L CA 0.736 55.611 54.840 0.058 0.000 0.849 33 L CB 0.101 42.234 42.059 0.123 0.000 1.012 33 L HN 0.942 nan 8.230 nan 0.000 0.468 34 T N -1.888 112.632 114.554 -0.057 0.000 2.913 34 T HA 0.172 4.523 4.350 0.003 0.000 0.341 34 T C -0.818 173.743 174.700 -0.231 0.000 1.855 34 T CA -0.583 61.457 62.100 -0.101 0.000 1.049 34 T CB 0.860 69.706 68.868 -0.037 0.000 1.769 34 T HN 0.019 nan 8.240 nan 0.000 0.511 35 K N 0.839 121.056 120.400 -0.305 0.000 2.440 35 K HA 0.325 4.646 4.320 0.003 0.000 0.207 35 K C 0.809 177.236 176.600 -0.287 0.000 1.112 35 K CA 0.026 55.973 56.287 -0.566 0.000 1.036 35 K CB 0.711 32.690 32.500 -0.868 0.000 0.935 35 K HN 0.610 nan 8.250 nan 0.000 0.564 36 S N 1.186 116.806 115.700 -0.134 0.000 2.580 36 S HA 0.109 4.581 4.470 0.003 0.000 0.266 36 S C -1.724 172.877 174.600 0.002 0.000 1.354 36 S CA -0.805 57.362 58.200 -0.055 0.000 1.008 36 S CB 0.536 63.716 63.200 -0.032 0.000 0.898 36 S HN -0.138 nan 8.310 nan 0.000 0.555 37 P HA 0.164 nan 4.420 nan 0.000 0.222 37 P C 1.277 178.611 177.300 0.057 0.000 1.157 37 P CA 0.530 63.668 63.100 0.063 0.000 0.816 37 P CB -0.211 31.522 31.700 0.055 0.000 0.813 38 S N -0.409 115.308 115.700 0.029 0.000 2.504 38 S HA -0.123 4.349 4.470 0.003 0.000 0.257 38 S C 0.677 175.286 174.600 0.015 0.000 0.986 38 S CA 1.053 59.264 58.200 0.018 0.000 0.965 38 S CB -0.952 62.250 63.200 0.004 0.000 0.744 38 S HN 0.117 nan 8.310 nan 0.000 0.523 39 L N 1.645 122.886 121.223 0.029 0.000 2.408 39 L HA 0.465 4.806 4.340 0.003 0.000 0.268 39 L C -0.293 176.582 176.870 0.008 0.000 0.986 39 L CA -1.023 53.815 54.840 -0.003 0.000 0.820 39 L CB 1.610 43.651 42.059 -0.029 0.000 1.303 39 L HN -0.065 nan 8.230 nan 0.000 0.411 40 N N 1.465 120.115 118.700 -0.084 0.000 2.448 40 N HA 0.485 5.226 4.740 0.003 0.000 0.274 40 N C 0.957 176.069 175.510 -0.664 0.000 1.239 40 N CA -0.272 52.666 53.050 -0.187 0.000 0.982 40 N CB 0.383 38.822 38.487 -0.080 0.000 1.199 40 N HN 0.610 nan 8.380 nan 0.000 0.576 41 A N -0.402 121.846 122.820 -0.954 0.000 1.948 41 A HA -0.152 4.170 4.320 0.003 0.000 0.220 41 A C 2.102 179.424 177.584 -0.437 0.000 1.177 41 A CA 2.485 53.912 52.037 -1.016 0.000 0.636 41 A CB -1.572 17.238 19.000 -0.316 0.000 0.815 41 A HN 0.809 nan 8.150 nan 0.000 0.449 42 A N -0.556 122.111 122.820 -0.255 0.000 1.898 42 A HA -0.032 4.289 4.320 0.003 0.000 0.216 42 A C 1.524 179.031 177.584 -0.128 0.000 1.181 42 A CA 1.678 53.631 52.037 -0.139 0.000 0.620 42 A CB -0.286 18.665 19.000 -0.082 0.000 0.819 42 A HN 0.332 nan 8.150 nan 0.000 0.442 43 K N 0.198 120.509 120.400 -0.148 0.000 2.165 43 K HA 0.385 4.706 4.320 0.003 0.000 0.270 43 K C 0.574 177.110 176.600 -0.106 0.000 1.091 43 K CA 0.908 57.133 56.287 -0.105 0.000 1.019 43 K CB -0.765 31.684 32.500 -0.085 0.000 1.101 43 K HN 1.015 nan 8.250 nan 0.000 0.397 44 A N 3.605 126.409 122.820 -0.028 0.000 1.528 44 A HA -0.231 4.090 4.320 0.003 0.000 0.214 44 A C 1.578 179.159 177.584 -0.005 0.000 0.567 44 A CA 0.748 52.774 52.037 -0.017 0.000 1.144 44 A CB -1.621 17.366 19.000 -0.023 0.000 1.446 44 A HN 0.657 nan 8.150 nan 0.000 0.716 45 E N 0.028 120.227 120.200 -0.002 0.000 2.153 45 E HA -0.119 4.232 4.350 0.003 0.000 0.194 45 E C 1.976 178.593 176.600 0.029 0.000 0.988 45 E CA 1.225 57.634 56.400 0.016 0.000 0.811 45 E CB -0.123 29.591 29.700 0.024 0.000 0.746 45 E HN 0.774 nan 8.360 nan 0.000 0.466 46 L N 1.232 122.471 121.223 0.027 0.000 2.056 46 L HA -0.152 4.189 4.340 0.003 0.000 0.207 46 L C 0.939 177.816 176.870 0.011 0.000 1.078 46 L CA 1.289 56.147 54.840 0.029 0.000 0.749 46 L CB -0.026 42.054 42.059 0.035 0.000 0.901 46 L HN -0.060 nan 8.230 nan 0.000 0.433 47 D N -0.121 120.283 120.400 0.007 0.000 2.355 47 D HA -0.066 4.576 4.640 0.003 0.000 0.253 47 D C 1.377 177.679 176.300 0.003 0.000 1.187 47 D CA 0.394 54.396 54.000 0.003 0.000 0.900 47 D CB 0.297 41.097 40.800 0.001 0.000 0.915 47 D HN 0.104 nan 8.370 nan 0.000 0.516 48 K N -0.542 119.861 120.400 0.006 0.000 2.494 48 K HA 0.278 4.599 4.320 0.003 0.000 0.201 48 K C 1.441 178.045 176.600 0.006 0.000 1.338 48 K CA 0.327 56.619 56.287 0.007 0.000 0.935 48 K CB 0.155 32.661 32.500 0.010 0.000 1.514 48 K HN -0.031 nan 8.250 nan 0.000 0.490 49 A N 0.883 123.706 122.820 0.006 0.000 2.208 49 A HA 0.068 4.390 4.320 0.003 0.000 0.209 49 A C 1.543 179.113 177.584 -0.023 0.000 1.161 49 A CA 0.695 52.729 52.037 -0.006 0.000 0.782 49 A CB -0.121 18.874 19.000 -0.009 0.000 0.816 49 A HN 0.181 nan 8.150 nan 0.000 0.477 50 I N -1.283 119.277 120.570 -0.016 0.000 3.265 50 I HA 0.188 4.360 4.170 0.003 0.000 0.282 50 I C 1.563 177.677 176.117 -0.005 0.000 1.207 50 I CA 0.388 61.680 61.300 -0.014 0.000 1.449 50 I CB -0.772 37.222 38.000 -0.010 0.000 1.121 50 I HN 0.422 nan 8.210 nan 0.000 0.442 51 G N 2.976 111.774 108.800 -0.002 0.000 2.359 51 G HA2 -0.260 3.701 3.960 0.003 0.000 0.298 51 G HA3 -0.260 3.701 3.960 0.003 0.000 0.298 51 G C 0.232 175.133 174.900 0.001 0.000 1.030 51 G CA 0.717 45.817 45.100 0.000 0.000 1.149 51 G HN 0.727 nan 8.290 nan 0.000 0.512 52 R N -1.983 118.517 120.500 0.001 0.000 3.570 52 R HA 0.128 4.470 4.340 0.003 0.000 0.270 52 R C -0.829 175.472 176.300 0.002 0.000 0.980 52 R CA -0.499 55.602 56.100 0.001 0.000 0.944 52 R CB -0.279 30.022 30.300 0.001 0.000 1.278 52 R HN 0.044 nan 8.270 nan 0.000 0.549 53 N N 1.732 120.432 118.700 0.001 0.000 2.744 53 N HA -0.034 4.708 4.740 0.003 0.000 0.290 53 N C -0.141 175.371 175.510 0.003 0.000 1.206 53 N CA 0.442 53.493 53.050 0.001 0.000 1.119 53 N CB 0.901 39.388 38.487 0.000 0.000 1.449 53 N HN 0.550 nan 8.380 nan 0.000 0.514 54 T N 1.036 115.593 114.554 0.005 0.000 3.035 54 T HA -0.102 4.249 4.350 0.003 0.000 0.268 54 T C 0.964 175.671 174.700 0.010 0.000 1.109 54 T CA 0.222 62.327 62.100 0.009 0.000 1.119 54 T CB -0.231 68.644 68.868 0.012 0.000 0.900 54 T HN 0.526 nan 8.240 nan 0.000 0.503 55 N N 0.664 119.368 118.700 0.007 0.000 2.718 55 N HA -0.261 4.481 4.740 0.003 0.000 0.268 55 N C 0.853 176.369 175.510 0.010 0.000 0.965 55 N CA 1.116 54.169 53.050 0.004 0.000 0.817 55 N CB -1.253 37.235 38.487 0.002 0.000 0.914 55 N HN 0.780 nan 8.380 nan 0.000 0.558 56 G N -1.950 106.860 108.800 0.017 0.000 2.307 56 G HA2 -0.215 3.746 3.960 0.003 0.000 0.210 56 G HA3 -0.215 3.746 3.960 0.003 0.000 0.210 56 G C -0.218 174.708 174.900 0.043 0.000 1.005 56 G CA 0.136 45.254 45.100 0.030 0.000 0.634 56 G HN 0.539 nan 8.290 nan 0.000 0.496 57 V N 3.274 123.207 119.914 0.032 0.000 2.569 57 V HA 0.647 4.769 4.120 0.003 0.000 0.301 57 V C -0.173 175.936 176.094 0.026 0.000 1.044 57 V CA -0.705 61.615 62.300 0.033 0.000 0.874 57 V CB 1.789 33.628 31.823 0.026 0.000 1.002 57 V HN 0.731 nan 8.190 nan 0.000 0.424 58 I N 3.890 124.478 120.570 0.030 0.000 2.437 58 I HA 0.635 4.807 4.170 0.003 0.000 0.298 58 I C 0.338 176.465 176.117 0.016 0.000 0.984 58 I CA -0.111 61.203 61.300 0.022 0.000 1.214 58 I CB 1.855 39.870 38.000 0.024 0.000 1.365 58 I HN 0.715 nan 8.210 nan 0.000 0.469 59 T N 2.546 117.107 114.554 0.011 0.000 2.868 59 T HA 0.181 4.532 4.350 0.003 0.000 0.292 59 T C 1.074 175.780 174.700 0.008 0.000 1.028 59 T CA -0.047 62.058 62.100 0.008 0.000 1.059 59 T CB 1.202 70.073 68.868 0.006 0.000 0.991 59 T HN 0.914 nan 8.240 nan 0.000 0.531 60 K N 1.229 121.632 120.400 0.005 0.000 2.063 60 K HA -0.193 4.128 4.320 0.003 0.000 0.208 60 K C 1.512 178.121 176.600 0.015 0.000 1.048 60 K CA 2.409 58.699 56.287 0.005 0.000 0.928 60 K CB -0.501 31.999 32.500 0.001 0.000 0.713 60 K HN 0.782 nan 8.250 nan 0.000 0.442 61 D N 0.039 120.447 120.400 0.012 0.000 2.264 61 D HA -0.104 4.538 4.640 0.003 0.000 0.208 61 D C 1.410 177.723 176.300 0.022 0.000 0.966 61 D CA 1.081 55.090 54.000 0.016 0.000 0.864 61 D CB 0.180 40.985 40.800 0.008 0.000 0.933 61 D HN 0.421 nan 8.370 nan 0.000 0.499 62 E N 0.297 120.508 120.200 0.018 0.000 2.122 62 E HA 0.003 4.354 4.350 0.003 0.000 0.190 62 E C 2.188 178.806 176.600 0.029 0.000 0.977 62 E CA 0.545 56.956 56.400 0.018 0.000 0.820 62 E CB 0.001 29.707 29.700 0.009 0.000 0.770 62 E HN 0.224 nan 8.360 nan 0.000 0.462 63 A N 1.486 124.326 122.820 0.033 0.000 1.917 63 A HA -0.299 4.022 4.320 0.003 0.000 0.219 63 A C 1.959 179.606 177.584 0.105 0.000 1.182 63 A CA 1.872 53.936 52.037 0.046 0.000 0.633 63 A CB -0.502 18.508 19.000 0.015 0.000 0.819 63 A HN 0.137 nan 8.150 nan 0.000 0.448 64 E N -0.595 119.671 120.200 0.110 0.000 2.058 64 E HA -0.216 4.136 4.350 0.003 0.000 0.194 64 E C 2.080 178.786 176.600 0.178 0.000 0.997 64 E CA 1.749 58.255 56.400 0.177 0.000 0.801 64 E CB -0.121 29.651 29.700 0.120 0.000 0.746 64 E HN 0.687 nan 8.360 nan 0.000 0.450 65 K N 0.419 120.880 120.400 0.102 0.000 2.057 65 K HA -0.165 4.157 4.320 0.003 0.000 0.207 65 K C 1.930 178.602 176.600 0.121 0.000 1.049 65 K CA 1.216 57.553 56.287 0.083 0.000 0.931 65 K CB -0.130 32.395 32.500 0.041 0.000 0.714 65 K HN 0.067 nan 8.250 nan 0.000 0.440 66 L N 0.044 121.335 121.223 0.112 0.000 2.017 66 L HA -0.164 4.178 4.340 0.003 0.000 0.208 66 L C 2.431 179.487 176.870 0.310 0.000 1.073 66 L CA 1.065 55.971 54.840 0.111 0.000 0.745 66 L CB -0.731 41.270 42.059 -0.097 0.000 0.894 66 L HN 0.174 nan 8.230 nan 0.000 0.432 67 F N 1.503 121.557 119.950 0.173 0.000 2.085 67 F HA -0.324 4.205 4.527 0.003 0.000 0.299 67 F C 2.528 178.486 175.800 0.262 0.000 1.096 67 F CA 1.623 59.766 58.000 0.238 0.000 1.227 67 F CB -0.758 38.354 39.000 0.187 0.000 0.983 67 F HN 0.166 nan 8.300 nan 0.000 0.482 68 N N 0.307 119.169 118.700 0.270 0.000 2.039 68 N HA -0.210 4.532 4.740 0.003 0.000 0.193 68 N C 1.837 177.441 175.510 0.158 0.000 1.044 68 N CA 1.860 54.999 53.050 0.149 0.000 0.847 68 N CB -0.496 38.032 38.487 0.069 0.000 1.030 68 N HN 0.487 nan 8.380 nan 0.000 0.422 69 Q N 0.507 120.401 119.800 0.157 0.000 2.135 69 Q HA -0.124 4.218 4.340 0.003 0.000 0.204 69 Q C 1.278 177.388 176.000 0.184 0.000 0.981 69 Q CA 1.086 56.974 55.803 0.140 0.000 0.856 69 Q CB 0.009 28.820 28.738 0.121 0.000 0.902 69 Q HN 0.345 nan 8.270 nan 0.000 0.425 70 D N 0.063 120.633 120.400 0.283 0.000 2.098 70 D HA -0.147 4.495 4.640 0.003 0.000 0.207 70 D C 2.033 178.527 176.300 0.323 0.000 0.979 70 D CA 1.265 55.493 54.000 0.380 0.000 0.878 70 D CB -0.633 40.551 40.800 0.640 0.000 1.028 70 D HN -0.008 nan 8.370 nan 0.000 0.452 71 V N 1.593 121.664 119.914 0.262 0.000 2.353 71 V HA -0.309 3.813 4.120 0.003 0.000 0.260 71 V C 2.100 178.193 176.094 -0.003 0.000 1.091 71 V CA 2.103 64.383 62.300 -0.033 0.000 1.088 71 V CB -0.511 31.023 31.823 -0.482 0.000 0.672 71 V HN 0.207 nan 8.190 nan 0.000 0.455 72 D N -0.183 120.258 120.400 0.069 0.000 2.081 72 D HA -0.131 4.511 4.640 0.003 0.000 0.194 72 D C 2.253 178.580 176.300 0.045 0.000 0.986 72 D CA 1.768 55.803 54.000 0.059 0.000 0.837 72 D CB -0.347 40.500 40.800 0.077 0.000 0.985 72 D HN 0.356 nan 8.370 nan 0.000 0.448 73 A N 1.163 124.027 122.820 0.074 0.000 1.929 73 A HA -0.276 4.045 4.320 0.003 0.000 0.221 73 A C 2.421 180.028 177.584 0.039 0.000 1.211 73 A CA 3.607 55.681 52.037 0.062 0.000 0.657 73 A CB -1.276 17.778 19.000 0.089 0.000 0.827 73 A HN 0.381 nan 8.150 nan 0.000 0.462 74 A N -1.006 121.856 122.820 0.069 0.000 1.865 74 A HA -0.059 4.263 4.320 0.003 0.000 0.217 74 A C 2.276 179.838 177.584 -0.037 0.000 1.191 74 A CA 2.119 54.183 52.037 0.045 0.000 0.623 74 A CB -1.228 17.850 19.000 0.131 0.000 0.826 74 A HN 0.570 nan 8.150 nan 0.000 0.444 75 V N 0.404 120.281 119.914 -0.061 0.000 2.231 75 V HA -0.352 3.769 4.120 0.003 0.000 0.250 75 V C 2.713 178.721 176.094 -0.143 0.000 1.058 75 V CA 2.421 64.634 62.300 -0.145 0.000 1.022 75 V CB -0.877 30.886 31.823 -0.099 0.000 0.640 75 V HN 0.534 nan 8.190 nan 0.000 0.445 76 R N 0.061 120.521 120.500 -0.066 0.000 2.171 76 R HA -0.220 4.121 4.340 0.003 0.000 0.232 76 R C 2.405 178.671 176.300 -0.058 0.000 1.116 76 R CA 2.013 58.086 56.100 -0.045 0.000 0.901 76 R CB -1.526 28.767 30.300 -0.012 0.000 0.850 76 R HN 0.594 nan 8.270 nan 0.000 0.431 77 G N 1.312 110.086 108.800 -0.044 0.000 2.568 77 G HA2 -0.212 3.750 3.960 0.003 0.000 0.220 77 G HA3 -0.212 3.750 3.960 0.003 0.000 0.220 77 G C 1.480 176.340 174.900 -0.065 0.000 1.104 77 G CA 0.582 45.658 45.100 -0.041 0.000 0.738 77 G HN 0.229 nan 8.290 nan 0.000 0.574 78 I N 0.154 120.652 120.570 -0.121 0.000 2.162 78 I HA -0.082 4.090 4.170 0.003 0.000 0.238 78 I C 2.672 178.711 176.117 -0.129 0.000 1.076 78 I CA 0.822 62.023 61.300 -0.165 0.000 1.353 78 I CB -0.606 37.175 38.000 -0.365 0.000 1.063 78 I HN 0.144 nan 8.210 nan 0.000 0.408 79 L N 0.294 121.427 121.223 -0.149 0.000 2.127 79 L HA -0.142 4.199 4.340 0.003 0.000 0.211 79 L C 1.700 178.557 176.870 -0.021 0.000 1.089 79 L CA 1.365 56.166 54.840 -0.065 0.000 0.757 79 L CB -0.642 41.390 42.059 -0.046 0.000 0.899 79 L HN 0.120 nan 8.230 nan 0.000 0.434 80 R N 1.000 121.484 120.500 -0.026 0.000 3.534 80 R HA 0.195 4.537 4.340 0.003 0.000 0.312 80 R C -0.329 175.966 176.300 -0.008 0.000 1.419 80 R CA -0.126 55.968 56.100 -0.010 0.000 1.262 80 R CB -0.207 30.089 30.300 -0.008 0.000 1.437 80 R HN 0.214 nan 8.270 nan 0.000 0.627 81 N N -0.590 118.107 118.700 -0.006 0.000 2.369 81 N HA 0.154 4.896 4.740 0.003 0.000 0.287 81 N C -0.047 175.468 175.510 0.009 0.000 1.067 81 N CA -0.093 52.956 53.050 -0.002 0.000 0.888 81 N CB 1.942 40.424 38.487 -0.008 0.000 1.616 81 N HN 0.079 nan 8.380 nan 0.000 0.482 82 A N 3.699 126.525 122.820 0.010 0.000 1.898 82 A HA -0.091 4.231 4.320 0.003 0.000 0.216 82 A C 1.939 179.534 177.584 0.019 0.000 1.181 82 A CA 1.457 53.502 52.037 0.015 0.000 0.620 82 A CB -0.181 18.826 19.000 0.011 0.000 0.819 82 A HN 0.729 nan 8.150 nan 0.000 0.442 83 K N -0.378 120.032 120.400 0.017 0.000 2.007 83 K HA 0.115 4.436 4.320 0.003 0.000 0.206 83 K C 1.892 178.511 176.600 0.032 0.000 1.047 83 K CA 1.092 57.391 56.287 0.021 0.000 0.937 83 K CB -0.327 32.184 32.500 0.019 0.000 0.718 83 K HN 0.436 nan 8.250 nan 0.000 0.438 84 L N 0.663 121.904 121.223 0.031 0.000 2.027 84 L HA -0.180 4.162 4.340 0.003 0.000 0.206 84 L C 2.452 179.371 176.870 0.082 0.000 1.074 84 L CA 1.228 56.093 54.840 0.043 0.000 0.745 84 L CB -0.439 41.626 42.059 0.010 0.000 0.898 84 L HN 0.244 nan 8.230 nan 0.000 0.433 85 K N 0.188 120.626 120.400 0.063 0.000 2.013 85 K HA -0.244 4.077 4.320 0.003 0.000 0.225 85 K C -0.220 176.477 176.600 0.162 0.000 1.056 85 K CA 2.581 58.931 56.287 0.105 0.000 0.971 85 K CB -1.292 31.250 32.500 0.070 0.000 0.731 85 K HN 0.185 nan 8.250 nan 0.000 0.450 86 P HA -0.154 nan 4.420 nan 0.000 0.215 86 P C 1.667 179.029 177.300 0.103 0.000 1.163 86 P CA 1.302 64.454 63.100 0.087 0.000 0.894 86 P CB -0.145 31.587 31.700 0.053 0.000 0.791 87 V N -1.339 118.639 119.914 0.106 0.000 2.380 87 V HA -0.284 3.837 4.120 0.003 0.000 0.251 87 V C 2.453 178.656 176.094 0.181 0.000 1.063 87 V CA 1.942 64.312 62.300 0.116 0.000 1.055 87 V CB -1.477 30.410 31.823 0.106 0.000 0.657 87 V HN 0.022 nan 8.190 nan 0.000 0.455 88 Y N 1.710 122.047 120.300 0.063 0.000 2.114 88 Y HA -0.247 4.303 4.550 0.001 0.000 0.284 88 Y C 2.317 178.256 175.900 0.065 0.000 1.143 88 Y CA 2.021 60.162 58.100 0.069 0.000 1.135 88 Y CB -0.632 37.857 38.460 0.048 0.000 0.980 88 Y HN 0.345 nan 8.280 nan 0.000 0.499 89 D N -0.633 119.791 120.400 0.040 0.000 2.133 89 D HA -0.248 4.394 4.640 0.003 0.000 0.192 89 D C 2.514 178.787 176.300 -0.045 0.000 1.001 89 D CA 1.944 55.916 54.000 -0.048 0.000 0.844 89 D CB -0.750 40.075 40.800 0.043 0.000 0.944 89 D HN 0.388 nan 8.370 nan 0.000 0.447 90 S N -0.346 115.367 115.700 0.023 0.000 2.382 90 S HA -0.100 4.372 4.470 0.003 0.000 0.228 90 S C 0.968 175.606 174.600 0.064 0.000 1.027 90 S CA 0.074 58.304 58.200 0.051 0.000 0.991 90 S CB -0.309 62.942 63.200 0.085 0.000 0.823 90 S HN 0.120 nan 8.310 nan 0.000 0.469 91 L N 3.102 124.358 121.223 0.056 0.000 2.593 91 L HA -0.005 4.337 4.340 0.003 0.000 0.287 91 L C 1.194 178.019 176.870 -0.074 0.000 1.243 91 L CA 0.776 55.647 54.840 0.053 0.000 0.890 91 L CB -0.246 41.862 42.059 0.082 0.000 1.134 91 L HN 0.619 nan 8.230 nan 0.000 0.502 92 D N 3.163 123.516 120.400 -0.078 0.000 2.025 92 D HA 0.116 4.758 4.640 0.003 0.000 0.270 92 D C 0.734 176.936 176.300 -0.164 0.000 1.135 92 D CA 0.548 54.466 54.000 -0.136 0.000 0.978 92 D CB 0.439 41.124 40.800 -0.191 0.000 1.178 92 D HN 0.502 nan 8.370 nan 0.000 0.487 93 A N -1.547 121.178 122.820 -0.158 0.000 2.138 93 A HA 0.294 4.616 4.320 0.003 0.000 0.203 93 A C 2.127 179.639 177.584 -0.120 0.000 1.286 93 A CA 0.201 52.165 52.037 -0.123 0.000 0.929 93 A CB -0.097 18.863 19.000 -0.067 0.000 0.975 93 A HN 0.276 nan 8.150 nan 0.000 0.480 94 V N 0.180 119.962 119.914 -0.219 0.000 2.407 94 V HA -0.098 4.024 4.120 0.003 0.000 0.245 94 V C 2.466 178.273 176.094 -0.479 0.000 1.041 94 V CA 1.787 63.846 62.300 -0.402 0.000 1.040 94 V CB -0.628 30.793 31.823 -0.671 0.000 0.671 94 V HN 0.478 nan 8.190 nan 0.000 0.455 95 R N -0.372 119.886 120.500 -0.403 0.000 2.148 95 R HA -0.020 4.322 4.340 0.003 0.000 0.227 95 R C 2.298 178.463 176.300 -0.225 0.000 1.103 95 R CA 0.771 56.645 56.100 -0.376 0.000 0.983 95 R CB -0.162 29.989 30.300 -0.249 0.000 0.874 95 R HN 0.351 nan 8.270 nan 0.000 0.451 96 R N -0.197 120.215 120.500 -0.146 0.000 2.339 96 R HA 0.029 4.371 4.340 0.003 0.000 0.199 96 R C 1.570 177.907 176.300 0.061 0.000 1.018 96 R CA 0.495 56.583 56.100 -0.020 0.000 1.036 96 R CB 0.176 30.379 30.300 -0.162 0.000 0.899 96 R HN 0.167 nan 8.270 nan 0.000 0.473 97 A N 0.390 123.150 122.820 -0.100 0.000 1.861 97 A HA 0.043 4.365 4.320 0.003 0.000 0.212 97 A C 2.236 179.735 177.584 -0.143 0.000 1.199 97 A CA 1.002 52.994 52.037 -0.075 0.000 0.613 97 A CB -0.479 18.533 19.000 0.020 0.000 0.846 97 A HN 0.331 nan 8.150 nan 0.000 0.446 98 A N -0.526 122.068 122.820 -0.377 0.000 1.986 98 A HA -0.125 4.197 4.320 0.003 0.000 0.220 98 A C 2.115 179.612 177.584 -0.145 0.000 1.171 98 A CA 1.875 53.604 52.037 -0.513 0.000 0.640 98 A CB -0.560 17.429 19.000 -1.685 0.000 0.811 98 A HN 0.557 nan 8.150 nan 0.000 0.451 99 L N 0.095 121.326 121.223 0.014 0.000 2.044 99 L HA -0.039 4.303 4.340 0.003 0.000 0.205 99 L C 2.275 179.199 176.870 0.090 0.000 1.075 99 L CA 1.541 56.510 54.840 0.215 0.000 0.747 99 L CB -0.319 41.918 42.059 0.297 0.000 0.903 99 L HN 0.452 nan 8.230 nan 0.000 0.435 100 I N -0.609 119.992 120.570 0.051 0.000 2.335 100 I HA -0.315 3.856 4.170 0.003 0.000 0.251 100 I C 2.247 178.406 176.117 0.071 0.000 1.129 100 I CA 1.384 62.693 61.300 0.016 0.000 1.402 100 I CB -1.112 36.860 38.000 -0.046 0.000 1.069 100 I HN 0.472 nan 8.210 nan 0.000 0.424 101 N N 1.423 120.157 118.700 0.057 0.000 2.106 101 N HA -0.140 4.602 4.740 0.003 0.000 0.188 101 N C 2.025 177.662 175.510 0.211 0.000 1.029 101 N CA 1.410 54.544 53.050 0.140 0.000 0.848 101 N CB 0.004 38.567 38.487 0.126 0.000 1.007 101 N HN 0.298 nan 8.380 nan 0.000 0.423 102 M N 0.411 120.077 119.600 0.109 0.000 2.082 102 M HA -0.177 4.305 4.480 0.003 0.000 0.258 102 M C 2.289 178.589 176.300 0.001 0.000 1.071 102 M CA 1.427 56.712 55.300 -0.024 0.000 1.103 102 M CB -0.578 31.893 32.600 -0.215 0.000 1.307 102 M HN -0.061 nan 8.290 nan 0.000 0.409 103 V N -0.005 119.921 119.914 0.021 0.000 2.568 103 V HA -0.263 3.859 4.120 0.003 0.000 0.253 103 V C 2.095 178.234 176.094 0.075 0.000 1.072 103 V CA 1.756 64.072 62.300 0.025 0.000 1.084 103 V CB -0.916 30.915 31.823 0.013 0.000 0.676 103 V HN 0.375 nan 8.190 nan 0.000 0.469 104 F N 0.882 120.837 119.950 0.008 0.000 2.113 104 F HA -0.191 4.337 4.527 0.002 0.000 0.297 104 F C 2.534 178.373 175.800 0.064 0.000 1.103 104 F CA 2.322 60.345 58.000 0.039 0.000 1.248 104 F CB -0.189 38.846 39.000 0.058 0.000 0.999 104 F HN 0.151 nan 8.300 nan 0.000 0.475 105 Q N -0.409 119.483 119.800 0.154 0.000 2.137 105 Q HA -0.093 4.248 4.340 0.003 0.000 0.198 105 Q C 1.739 177.758 176.000 0.031 0.000 0.960 105 Q CA 1.634 57.500 55.803 0.105 0.000 0.847 105 Q CB 0.063 28.974 28.738 0.289 0.000 0.915 105 Q HN 0.512 nan 8.270 nan 0.000 0.448 106 M N -1.316 118.297 119.600 0.022 0.000 2.638 106 M HA 0.333 4.815 4.480 0.003 0.000 0.256 106 M C 0.454 176.755 176.300 0.001 0.000 1.282 106 M CA 0.560 55.876 55.300 0.027 0.000 1.155 106 M CB 1.746 34.365 32.600 0.030 0.000 1.345 106 M HN 0.188 nan 8.290 nan 0.000 0.523 107 G N 2.137 110.924 108.800 -0.022 0.000 2.674 107 G HA2 -0.130 3.832 3.960 0.003 0.000 0.686 107 G HA3 -0.130 3.832 3.960 0.003 0.000 0.686 107 G C 0.228 175.125 174.900 -0.004 0.000 1.195 107 G CA -0.096 44.990 45.100 -0.023 0.000 0.776 107 G HN 0.433 nan 8.290 nan 0.000 0.654 108 E N 0.516 120.710 120.200 -0.009 0.000 2.077 108 E HA -0.162 4.189 4.350 0.003 0.000 0.193 108 E C 2.033 178.641 176.600 0.014 0.000 0.989 108 E CA 2.230 58.629 56.400 -0.003 0.000 0.800 108 E CB -0.689 29.003 29.700 -0.013 0.000 0.746 108 E HN 0.529 nan 8.360 nan 0.000 0.452 109 T N 0.889 115.448 114.554 0.009 0.000 2.684 109 T HA -0.106 4.246 4.350 0.003 0.000 0.267 109 T C 1.833 176.550 174.700 0.028 0.000 1.036 109 T CA 1.977 64.084 62.100 0.012 0.000 1.148 109 T CB -0.705 68.163 68.868 0.000 0.000 0.863 109 T HN 0.535 nan 8.240 nan 0.000 0.436 110 G N 0.604 109.429 108.800 0.041 0.000 2.402 110 G HA2 -0.140 3.822 3.960 0.003 0.000 0.216 110 G HA3 -0.140 3.822 3.960 0.003 0.000 0.216 110 G C 1.676 176.696 174.900 0.199 0.000 1.162 110 G CA 0.787 45.932 45.100 0.074 0.000 0.777 110 G HN 0.454 nan 8.290 nan 0.000 0.539 111 V N 1.534 121.554 119.914 0.177 0.000 2.515 111 V HA -0.061 4.061 4.120 0.003 0.000 0.250 111 V C 3.265 179.507 176.094 0.246 0.000 1.058 111 V CA 1.602 64.034 62.300 0.220 0.000 1.064 111 V CB -0.661 31.145 31.823 -0.028 0.000 0.675 111 V HN 0.453 nan 8.190 nan 0.000 0.461 112 A N 0.862 123.754 122.820 0.119 0.000 2.024 112 A HA -0.137 4.185 4.320 0.003 0.000 0.220 112 A C 2.396 180.027 177.584 0.079 0.000 1.164 112 A CA 1.858 53.940 52.037 0.075 0.000 0.643 112 A CB -1.071 17.950 19.000 0.034 0.000 0.806 112 A HN 0.538 nan 8.150 nan 0.000 0.451 113 G N -0.917 107.927 108.800 0.074 0.000 2.432 113 G HA2 -0.096 3.865 3.960 0.003 0.000 0.219 113 G HA3 -0.096 3.865 3.960 0.003 0.000 0.219 113 G C 0.582 175.415 174.900 -0.112 0.000 1.135 113 G CA 0.508 45.564 45.100 -0.073 0.000 0.767 113 G HN 0.439 nan 8.290 nan 0.000 0.550 114 F N 2.580 122.487 119.950 -0.071 0.000 2.668 114 F HA 0.247 4.775 4.527 0.002 0.000 0.365 114 F C 1.975 177.732 175.800 -0.071 0.000 1.165 114 F CA -0.362 57.594 58.000 -0.075 0.000 1.344 114 F CB -1.054 37.877 39.000 -0.115 0.000 1.658 114 F HN -0.098 nan 8.300 nan 0.000 0.620 115 T N 0.231 114.823 114.554 0.064 0.000 2.399 115 T HA -0.333 4.018 4.350 0.003 0.000 0.242 115 T C 1.962 176.672 174.700 0.016 0.000 1.348 115 T CA 2.120 64.236 62.100 0.027 0.000 1.200 115 T CB -0.234 68.631 68.868 -0.006 0.000 0.862 115 T HN 0.398 nan 8.240 nan 0.000 0.404 116 N N 1.427 120.130 118.700 0.004 0.000 2.258 116 N HA -0.098 4.644 4.740 0.003 0.000 0.187 116 N C 2.029 177.525 175.510 -0.025 0.000 1.012 116 N CA 1.531 54.573 53.050 -0.013 0.000 0.870 116 N CB -0.566 37.911 38.487 -0.016 0.000 0.977 116 N HN 0.518 nan 8.380 nan 0.000 0.434 117 S N 0.858 116.558 115.700 0.000 0.000 2.406 117 S HA 0.112 4.583 4.470 0.003 0.000 0.224 117 S C 2.143 176.679 174.600 -0.107 0.000 1.030 117 S CA 0.129 58.301 58.200 -0.047 0.000 0.958 117 S CB -0.277 62.914 63.200 -0.015 0.000 0.811 117 S HN 0.181 nan 8.310 nan 0.000 0.489 118 L N 1.445 122.628 121.223 -0.066 0.000 2.017 118 L HA -0.061 4.280 4.340 0.003 0.000 0.208 118 L C 2.970 179.792 176.870 -0.079 0.000 1.073 118 L CA 1.372 56.166 54.840 -0.076 0.000 0.745 118 L CB -0.352 41.697 42.059 -0.017 0.000 0.894 118 L HN 0.294 nan 8.230 nan 0.000 0.432 119 R N -0.132 120.329 120.500 -0.065 0.000 2.237 119 R HA -0.129 4.212 4.340 0.003 0.000 0.219 119 R C 2.016 178.245 176.300 -0.118 0.000 1.080 119 R CA 1.055 57.112 56.100 -0.072 0.000 0.995 119 R CB 0.044 30.313 30.300 -0.052 0.000 0.875 119 R HN 0.396 nan 8.270 nan 0.000 0.462 120 M N -0.219 119.293 119.600 -0.146 0.000 2.486 120 M HA -0.001 4.480 4.480 0.003 0.000 0.264 120 M C 1.938 178.026 176.300 -0.354 0.000 1.125 120 M CA 0.677 55.847 55.300 -0.216 0.000 1.144 120 M CB 0.178 32.670 32.600 -0.180 0.000 1.353 120 M HN 0.119 nan 8.290 nan 0.000 0.466 121 L N -0.003 121.043 121.223 -0.294 0.000 2.141 121 L HA -0.196 4.145 4.340 0.003 0.000 0.209 121 L C 2.533 179.181 176.870 -0.371 0.000 1.094 121 L CA 1.253 55.876 54.840 -0.361 0.000 0.763 121 L CB -0.546 41.448 42.059 -0.108 0.000 0.908 121 L HN 0.357 nan 8.230 nan 0.000 0.437 122 Q N 0.095 119.782 119.800 -0.189 0.000 2.124 122 Q HA -0.241 4.100 4.340 0.003 0.000 0.202 122 Q C 2.028 177.938 176.000 -0.149 0.000 0.977 122 Q CA 1.472 57.212 55.803 -0.105 0.000 0.850 122 Q CB 0.067 28.773 28.738 -0.054 0.000 0.901 122 Q HN 0.454 nan 8.270 nan 0.000 0.429 123 Q N -0.442 119.227 119.800 -0.220 0.000 2.415 123 Q HA -0.019 4.323 4.340 0.003 0.000 0.206 123 Q C -0.283 175.524 176.000 -0.322 0.000 0.946 123 Q CA 0.349 56.027 55.803 -0.209 0.000 0.951 123 Q CB 0.371 29.000 28.738 -0.183 0.000 1.026 123 Q HN 0.259 nan 8.270 nan 0.000 0.510 124 K N -0.793 119.261 120.400 -0.578 0.000 3.529 124 K HA -0.231 4.090 4.320 0.003 0.000 0.313 124 K C -0.452 175.433 176.600 -1.192 0.000 1.316 124 K CA 1.270 57.010 56.287 -0.912 0.000 0.988 124 K CB -1.623 30.860 32.500 -0.030 0.000 1.252 124 K HN 0.388 nan 8.250 nan 0.000 0.438 125 R N 0.608 120.650 120.500 -0.764 0.000 2.429 125 R HA 0.171 4.513 4.340 0.003 0.000 0.302 125 R C 0.088 176.075 176.300 -0.522 0.000 1.268 125 R CA -0.297 55.507 56.100 -0.494 0.000 1.090 125 R CB -0.436 29.715 30.300 -0.247 0.000 1.102 125 R HN 0.176 nan 8.270 nan 0.000 0.522 126 W N 1.437 122.745 121.300 0.013 0.000 2.825 126 W HA 0.028 4.689 4.660 0.002 0.000 0.243 126 W C 0.780 177.315 176.519 0.027 0.000 1.293 126 W CA 0.086 57.447 57.345 0.027 0.000 1.403 126 W CB -0.095 29.393 29.460 0.047 0.000 1.134 126 W HN 0.516 nan 8.180 nan 0.000 0.666 127 D N 0.815 121.276 120.400 0.101 0.000 2.232 127 D HA -0.098 4.544 4.640 0.003 0.000 0.220 127 D C 1.726 178.049 176.300 0.038 0.000 0.982 127 D CA 1.207 55.258 54.000 0.084 0.000 0.892 127 D CB -0.452 40.390 40.800 0.071 0.000 1.040 127 D HN 0.213 nan 8.370 nan 0.000 0.463 128 E N 1.629 121.824 120.200 -0.007 0.000 2.136 128 E HA -0.220 4.132 4.350 0.003 0.000 0.202 128 E C 2.062 178.648 176.600 -0.024 0.000 1.019 128 E CA 1.421 57.806 56.400 -0.024 0.000 0.819 128 E CB -0.163 29.508 29.700 -0.048 0.000 0.739 128 E HN 0.183 nan 8.360 nan 0.000 0.458 129 A N 1.203 123.995 122.820 -0.047 0.000 1.978 129 A HA -0.092 4.230 4.320 0.003 0.000 0.220 129 A C 2.340 179.922 177.584 -0.004 0.000 1.170 129 A CA 1.690 53.691 52.037 -0.061 0.000 0.636 129 A CB -0.552 18.376 19.000 -0.121 0.000 0.810 129 A HN 0.308 nan 8.150 nan 0.000 0.448 130 A N -0.941 121.912 122.820 0.056 0.000 2.169 130 A HA 0.284 4.605 4.320 0.003 0.000 0.212 130 A C 1.979 179.607 177.584 0.074 0.000 1.153 130 A CA 1.166 53.267 52.037 0.107 0.000 0.756 130 A CB -0.323 18.767 19.000 0.150 0.000 0.813 130 A HN 0.318 nan 8.150 nan 0.000 0.471 131 V N 0.265 120.200 119.914 0.035 0.000 2.379 131 V HA -0.194 3.927 4.120 0.003 0.000 0.243 131 V C 2.107 178.201 176.094 0.000 0.000 1.035 131 V CA 1.783 64.087 62.300 0.006 0.000 1.035 131 V CB -1.083 30.738 31.823 -0.004 0.000 0.673 131 V HN 0.594 nan 8.190 nan 0.000 0.457 132 N N 0.423 119.132 118.700 0.016 0.000 2.007 132 N HA -0.218 4.524 4.740 0.003 0.000 0.197 132 N C 1.791 177.363 175.510 0.103 0.000 1.050 132 N CA 1.486 54.559 53.050 0.038 0.000 0.856 132 N CB -0.274 38.233 38.487 0.033 0.000 1.050 132 N HN 0.179 nan 8.380 nan 0.000 0.423 133 L N 1.275 122.589 121.223 0.152 0.000 2.149 133 L HA -0.282 4.060 4.340 0.003 0.000 0.223 133 L C 2.264 179.385 176.870 0.418 0.000 1.089 133 L CA 1.746 56.774 54.840 0.315 0.000 0.800 133 L CB -1.288 40.949 42.059 0.295 0.000 0.897 133 L HN 0.236 nan 8.230 nan 0.000 0.443 134 A N -1.777 121.117 122.820 0.123 0.000 2.168 134 A HA -0.120 4.201 4.320 0.003 0.000 0.215 134 A C 1.569 178.974 177.584 -0.298 0.000 1.152 134 A CA 0.602 52.428 52.037 -0.352 0.000 0.716 134 A CB -0.447 17.963 19.000 -0.984 0.000 0.794 134 A HN 0.379 nan 8.150 nan 0.000 0.465 135 K N 1.773 122.151 120.400 -0.037 0.000 3.006 135 K HA 0.169 4.491 4.320 0.003 0.000 0.262 135 K C -0.635 176.031 176.600 0.110 0.000 1.289 135 K CA 0.269 56.557 56.287 0.003 0.000 1.245 135 K CB -0.304 32.198 32.500 0.003 0.000 1.614 135 K HN 0.516 nan 8.250 nan 0.000 0.322 136 S N -1.561 114.261 115.700 0.204 0.000 2.543 136 S HA 0.298 4.769 4.470 0.003 0.000 0.271 136 S C 0.527 175.329 174.600 0.335 0.000 1.148 136 S CA -1.084 57.301 58.200 0.308 0.000 0.914 136 S CB 2.048 65.640 63.200 0.654 0.000 1.096 136 S HN 0.311 nan 8.310 nan 0.000 0.471 137 R N 0.210 120.854 120.500 0.240 0.000 2.134 137 R HA -0.193 4.149 4.340 0.003 0.000 0.248 137 R C 1.868 178.331 176.300 0.272 0.000 1.143 137 R CA 2.633 58.855 56.100 0.204 0.000 0.957 137 R CB -0.484 29.912 30.300 0.160 0.000 0.867 137 R HN 0.847 nan 8.270 nan 0.000 0.441 138 W N 0.502 121.919 121.300 0.194 0.000 2.290 138 W HA -0.344 4.319 4.660 0.004 0.000 0.328 138 W C 1.951 178.581 176.519 0.185 0.000 1.272 138 W CA 2.024 59.496 57.345 0.212 0.000 1.262 138 W CB -1.140 28.526 29.460 0.344 0.000 1.151 138 W HN 0.225 nan 8.180 nan 0.000 0.473 139 Y N 2.024 122.304 120.300 -0.034 0.000 2.298 139 Y HA -0.314 4.238 4.550 0.002 0.000 0.287 139 Y C 1.750 177.530 175.900 -0.200 0.000 1.164 139 Y CA 2.751 60.657 58.100 -0.323 0.000 1.229 139 Y CB -0.665 37.769 38.460 -0.044 0.000 0.977 139 Y HN 0.169 nan 8.280 nan 0.000 0.538 140 N N -1.278 117.456 118.700 0.057 0.000 2.482 140 N HA -0.048 4.694 4.740 0.003 0.000 0.179 140 N C 1.579 177.059 175.510 -0.050 0.000 1.039 140 N CA 0.652 53.710 53.050 0.013 0.000 0.884 140 N CB -0.534 38.022 38.487 0.115 0.000 1.113 140 N HN 0.135 nan 8.380 nan 0.000 0.440 141 Q N 0.880 120.675 119.800 -0.008 0.000 2.061 141 Q HA 0.040 4.382 4.340 0.003 0.000 0.204 141 Q C -0.178 175.779 176.000 -0.071 0.000 0.984 141 Q CA 1.512 57.308 55.803 -0.011 0.000 0.846 141 Q CB -0.472 28.296 28.738 0.050 0.000 0.902 141 Q HN 0.194 nan 8.270 nan 0.000 0.421 142 T N 1.149 115.618 114.554 -0.141 0.000 2.824 142 T HA 0.468 4.820 4.350 0.003 0.000 0.282 142 T C -2.403 172.051 174.700 -0.411 0.000 0.993 142 T CA -1.434 60.539 62.100 -0.211 0.000 0.967 142 T CB 2.154 70.924 68.868 -0.164 0.000 0.960 142 T HN 0.168 nan 8.240 nan 0.000 0.441 143 P HA 0.224 nan 4.420 nan 0.000 0.328 143 P C 0.900 177.933 177.300 -0.445 0.000 1.148 143 P CA -0.079 62.689 63.100 -0.553 0.000 1.138 143 P CB 0.891 32.329 31.700 -0.437 0.000 1.381 144 N N 1.036 119.573 118.700 -0.271 0.000 2.109 144 N HA -0.103 4.639 4.740 0.003 0.000 0.188 144 N C 1.988 177.395 175.510 -0.172 0.000 1.034 144 N CA 1.148 54.083 53.050 -0.191 0.000 0.846 144 N CB -0.299 38.112 38.487 -0.127 0.000 1.010 144 N HN 0.030 nan 8.380 nan 0.000 0.425 145 R N 1.541 121.961 120.500 -0.133 0.000 2.083 145 R HA -0.014 4.327 4.340 0.003 0.000 0.237 145 R C 1.967 178.230 176.300 -0.062 0.000 1.137 145 R CA 1.958 58.038 56.100 -0.033 0.000 0.951 145 R CB -0.772 29.554 30.300 0.043 0.000 0.851 145 R HN 0.135 nan 8.270 nan 0.000 0.434 146 A N 0.285 122.911 122.820 -0.322 0.000 2.070 146 A HA -0.109 4.212 4.320 0.003 0.000 0.220 146 A C 1.961 179.381 177.584 -0.274 0.000 1.159 146 A CA 1.672 53.362 52.037 -0.579 0.000 0.656 146 A CB -0.358 17.747 19.000 -1.491 0.000 0.800 146 A HN 0.453 nan 8.150 nan 0.000 0.453 147 K N -0.494 119.771 120.400 -0.225 0.000 2.103 147 K HA -0.018 4.304 4.320 0.003 0.000 0.204 147 K C 2.281 178.895 176.600 0.024 0.000 1.052 147 K CA 0.958 57.202 56.287 -0.073 0.000 0.945 147 K CB -0.122 32.324 32.500 -0.089 0.000 0.722 147 K HN 0.396 nan 8.250 nan 0.000 0.443 148 R N 0.411 120.902 120.500 -0.014 0.000 2.113 148 R HA -0.142 4.200 4.340 0.003 0.000 0.231 148 R C 2.163 178.588 176.300 0.209 0.000 1.129 148 R CA 1.844 57.953 56.100 0.015 0.000 0.915 148 R CB -1.027 29.173 30.300 -0.167 0.000 0.837 148 R HN 0.013 nan 8.270 nan 0.000 0.430 149 V N 1.352 121.446 119.914 0.299 0.000 2.660 149 V HA -0.247 3.875 4.120 0.003 0.000 0.257 149 V C 2.189 178.546 176.094 0.438 0.000 1.088 149 V CA 1.533 64.058 62.300 0.376 0.000 1.106 149 V CB -0.520 31.619 31.823 0.527 0.000 0.686 149 V HN 0.237 nan 8.190 nan 0.000 0.481 150 I N -0.402 120.400 120.570 0.387 0.000 2.162 150 I HA -0.173 3.999 4.170 0.003 0.000 0.238 150 I C 2.564 178.873 176.117 0.320 0.000 1.076 150 I CA 1.903 63.448 61.300 0.408 0.000 1.353 150 I CB -0.560 37.629 38.000 0.314 0.000 1.063 150 I HN 0.223 nan 8.210 nan 0.000 0.408 151 T N -0.069 114.607 114.554 0.204 0.000 2.565 151 T HA -0.294 4.058 4.350 0.003 0.000 0.265 151 T C 1.898 176.661 174.700 0.105 0.000 1.082 151 T CA 2.516 64.697 62.100 0.134 0.000 1.173 151 T CB -0.722 68.201 68.868 0.091 0.000 0.864 151 T HN 0.363 nan 8.240 nan 0.000 0.425 152 T N 1.289 115.885 114.554 0.069 0.000 2.680 152 T HA -0.158 4.194 4.350 0.003 0.000 0.268 152 T C 1.591 176.218 174.700 -0.122 0.000 1.033 152 T CA 1.567 63.603 62.100 -0.106 0.000 1.152 152 T CB -0.561 68.187 68.868 -0.201 0.000 0.859 152 T HN 0.251 nan 8.240 nan 0.000 0.452 153 F N 0.794 120.758 119.950 0.023 0.000 2.128 153 F HA 0.117 4.646 4.527 0.002 0.000 0.295 153 F C 2.517 178.367 175.800 0.083 0.000 1.100 153 F CA 0.962 59.001 58.000 0.064 0.000 1.260 153 F CB -0.511 38.583 39.000 0.157 0.000 1.009 153 F HN -0.034 nan 8.300 nan 0.000 0.476 154 R N 0.125 120.825 120.500 0.334 0.000 2.148 154 R HA -0.230 4.111 4.340 0.003 0.000 0.230 154 R C 2.476 178.833 176.300 0.096 0.000 1.120 154 R CA 2.873 59.124 56.100 0.251 0.000 0.902 154 R CB -1.069 29.344 30.300 0.188 0.000 0.839 154 R HN 0.404 nan 8.270 nan 0.000 0.431 155 T N -2.744 111.817 114.554 0.011 0.000 2.542 155 T HA 0.013 4.364 4.350 0.003 0.000 0.257 155 T C 1.277 175.853 174.700 -0.208 0.000 1.111 155 T CA 1.753 63.810 62.100 -0.071 0.000 1.203 155 T CB -0.501 68.335 68.868 -0.053 0.000 0.866 155 T HN 0.648 nan 8.240 nan 0.000 0.399 156 G N 0.628 109.276 108.800 -0.254 0.000 2.192 156 G HA2 0.147 4.109 3.960 0.003 0.000 0.152 156 G HA3 0.147 4.109 3.960 0.003 0.000 0.152 156 G C 0.131 174.816 174.900 -0.359 0.000 1.057 156 G CA 0.346 45.225 45.100 -0.368 0.000 0.748 156 G HN 1.411 nan 8.290 nan 0.000 0.488 157 T N -3.612 110.750 114.554 -0.320 0.000 2.971 157 T HA 0.444 4.796 4.350 0.003 0.000 0.304 157 T C 0.733 175.312 174.700 -0.201 0.000 1.038 157 T CA -0.531 61.409 62.100 -0.267 0.000 1.007 157 T CB 1.094 69.906 68.868 -0.094 0.000 1.055 157 T HN 0.296 nan 8.240 nan 0.000 0.451 158 W N 1.355 122.658 121.300 0.006 0.000 2.596 158 W HA -0.062 4.599 4.660 0.002 0.000 0.255 158 W C 1.157 177.749 176.519 0.121 0.000 1.232 158 W CA -0.021 57.360 57.345 0.060 0.000 1.230 158 W CB -0.267 29.206 29.460 0.021 0.000 1.141 158 W HN 0.776 nan 8.180 nan 0.000 0.628 159 D N 0.352 120.902 120.400 0.251 0.000 2.149 159 D HA -0.235 4.406 4.640 0.003 0.000 0.194 159 D C 2.177 178.562 176.300 0.142 0.000 1.001 159 D CA 1.931 56.029 54.000 0.162 0.000 0.849 159 D CB -0.712 40.136 40.800 0.080 0.000 0.939 159 D HN 0.223 nan 8.370 nan 0.000 0.449 160 A N -0.653 122.258 122.820 0.151 0.000 2.167 160 A HA -0.103 4.219 4.320 0.003 0.000 0.214 160 A C 1.423 178.919 177.584 -0.147 0.000 1.151 160 A CA 0.509 52.549 52.037 0.006 0.000 0.735 160 A CB -0.538 18.437 19.000 -0.042 0.000 0.802 160 A HN 0.234 nan 8.150 nan 0.000 0.467 161 Y N -0.362 120.036 120.300 0.165 0.000 2.511 161 Y HA 0.173 4.724 4.550 0.003 0.000 0.279 161 Y C 1.223 177.177 175.900 0.089 0.000 1.157 161 Y CA 0.252 58.440 58.100 0.147 0.000 1.300 161 Y CB 0.219 38.818 38.460 0.231 0.000 1.052 161 Y HN -0.021 nan 8.280 nan 0.000 0.529 162 K N 0.000 120.499 120.400 0.165 0.000 2.780 162 K HA 0.000 4.322 4.320 0.003 0.000 0.191 162 K CA 0.000 56.349 56.287 0.103 0.000 0.838 162 K CB 0.000 32.569 32.500 0.115 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543