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 1lm6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSAIERITKA AHLIDMNDII REGNPTLRTV AEEVTFPLSD QEIILGEKMM DATA SEQUENCE QFLKHSQDPV MAEKMGLRGG VGLAAPQLDI SKRIIAVLVP NXXXXXXXXX DATA SEQUENCE XXYDLEAIMY NPKIVSHSVQ DAALGEGEGX LSVDRNVPGY VVRHARVTVD DATA SEQUENCE YFDKDGEKHR IKLKGYNSIV VQHEIDHING IMFYDRINEK DPFAVKDGLL DATA SEQUENCE IL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.281 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 S N 0.902 116.582 115.700 -0.034 0.000 2.584 2 S HA 0.581 5.050 4.470 -0.001 0.000 0.270 2 S C 1.096 175.662 174.600 -0.058 0.000 1.346 2 S CA -0.055 58.121 58.200 -0.041 0.000 1.018 2 S CB 1.273 64.450 63.200 -0.038 0.000 0.899 2 S HN 1.149 nan 8.310 nan 0.000 0.542 3 A N 2.172 124.954 122.820 -0.063 0.000 1.908 3 A HA -0.064 4.256 4.320 -0.001 0.000 0.218 3 A C 2.020 179.541 177.584 -0.106 0.000 1.181 3 A CA 1.519 53.503 52.037 -0.088 0.000 0.627 3 A CB -0.972 17.981 19.000 -0.079 0.000 0.818 3 A HN 0.954 nan 8.150 nan 0.000 0.445 4 I N -0.512 120.011 120.570 -0.079 0.000 2.286 4 I HA -0.223 3.947 4.170 -0.001 0.000 0.248 4 I C 2.833 178.904 176.117 -0.076 0.000 1.115 4 I CA 1.955 63.210 61.300 -0.074 0.000 1.392 4 I CB -0.365 37.605 38.000 -0.050 0.000 1.065 4 I HN 0.516 nan 8.210 nan 0.000 0.418 5 E N 1.025 121.185 120.200 -0.067 0.000 2.077 5 E HA -0.311 4.039 4.350 -0.001 0.000 0.193 5 E C 2.271 178.823 176.600 -0.080 0.000 0.989 5 E CA 1.466 57.832 56.400 -0.057 0.000 0.800 5 E CB -0.713 28.961 29.700 -0.042 0.000 0.746 5 E HN 0.585 nan 8.360 nan 0.000 0.452 6 R N -0.439 119.994 120.500 -0.113 0.000 2.073 6 R HA 0.011 4.350 4.340 -0.001 0.000 0.234 6 R C 2.486 178.588 176.300 -0.332 0.000 1.134 6 R CA 1.601 57.600 56.100 -0.168 0.000 0.952 6 R CB -0.398 29.802 30.300 -0.168 0.000 0.850 6 R HN 0.465 nan 8.270 nan 0.000 0.433 7 I N 0.671 121.011 120.570 -0.383 0.000 2.546 7 I HA -0.167 4.002 4.170 -0.001 0.000 0.255 7 I C 1.763 177.779 176.117 -0.170 0.000 1.163 7 I CA 1.473 62.481 61.300 -0.487 0.000 1.457 7 I CB -0.099 37.730 38.000 -0.285 0.000 1.092 7 I HN 0.363 nan 8.210 nan 0.000 0.434 8 T N -2.272 112.226 114.554 -0.093 0.000 3.169 8 T HA 0.112 4.461 4.350 -0.001 0.000 0.250 8 T C 0.789 175.496 174.700 0.012 0.000 1.111 8 T CA -0.353 61.737 62.100 -0.017 0.000 1.010 8 T CB -0.163 68.697 68.868 -0.014 0.000 0.984 8 T HN -0.088 nan 8.240 nan 0.000 0.537 9 K N 1.569 121.977 120.400 0.014 0.000 2.436 9 K HA 0.399 4.719 4.320 -0.001 0.000 0.275 9 K C 1.612 178.258 176.600 0.077 0.000 0.999 9 K CA 0.333 56.647 56.287 0.045 0.000 0.980 9 K CB 0.581 33.115 32.500 0.058 0.000 0.919 9 K HN 0.225 nan 8.250 nan 0.000 0.484 10 A N 2.947 125.803 122.820 0.059 0.000 1.917 10 A HA -0.237 4.082 4.320 -0.001 0.000 0.219 10 A C 2.002 179.632 177.584 0.077 0.000 1.182 10 A CA 2.440 54.514 52.037 0.061 0.000 0.633 10 A CB -0.465 18.562 19.000 0.045 0.000 0.819 10 A HN 0.758 nan 8.150 nan 0.000 0.448 11 A N -1.644 121.224 122.820 0.079 0.000 2.167 11 A HA 0.118 4.438 4.320 -0.001 0.000 0.214 11 A C 1.029 178.666 177.584 0.089 0.000 1.151 11 A CA 0.604 52.684 52.037 0.072 0.000 0.735 11 A CB -0.575 18.459 19.000 0.056 0.000 0.802 11 A HN 0.679 nan 8.150 nan 0.000 0.467 12 H N -0.285 118.806 119.070 0.036 0.000 2.764 12 H HA 0.482 5.038 4.556 -0.001 0.000 0.341 12 H C -0.640 174.727 175.328 0.066 0.000 1.072 12 H CA 0.360 56.433 56.048 0.041 0.000 1.444 12 H CB 0.249 30.028 29.762 0.029 0.000 1.458 12 H HN 0.201 nan 8.280 nan 0.000 0.572 13 L N 7.001 127.991 121.223 -0.389 0.000 2.319 13 L HA 0.315 4.654 4.340 -0.001 0.000 0.281 13 L C -0.226 176.556 176.870 -0.147 0.000 1.005 13 L CA -0.622 54.161 54.840 -0.095 0.000 0.828 13 L CB 1.463 43.502 42.059 -0.035 0.000 1.227 13 L HN 0.591 nan 8.230 nan 0.000 0.415 14 I N 3.485 124.159 120.570 0.172 0.000 2.648 14 I HA 0.010 4.180 4.170 -0.001 0.000 0.284 14 I C -0.077 176.183 176.117 0.239 0.000 1.153 14 I CA 0.458 61.882 61.300 0.207 0.000 1.426 14 I CB 0.575 38.653 38.000 0.130 0.000 1.381 14 I HN 0.682 nan 8.210 nan 0.000 0.571 15 D N 5.133 125.615 120.400 0.136 0.000 2.732 15 D HA 0.269 4.908 4.640 -0.001 0.000 0.292 15 D C 0.449 176.812 176.300 0.104 0.000 1.135 15 D CA -0.726 53.392 54.000 0.196 0.000 1.071 15 D CB 0.499 41.365 40.800 0.109 0.000 1.457 15 D HN 0.185 nan 8.370 nan 0.000 0.547 16 M N 0.040 119.725 119.600 0.142 0.000 2.346 16 M HA -0.073 4.406 4.480 -0.001 0.000 0.263 16 M C 0.959 177.276 176.300 0.028 0.000 1.064 16 M CA 0.946 56.294 55.300 0.080 0.000 1.083 16 M CB -1.263 31.398 32.600 0.101 0.000 1.399 16 M HN 0.445 nan 8.290 nan 0.000 0.435 17 N N 0.650 119.371 118.700 0.036 0.000 2.459 17 N HA -0.091 4.649 4.740 -0.001 0.000 0.181 17 N C 0.834 176.352 175.510 0.014 0.000 1.046 17 N CA 0.801 53.867 53.050 0.026 0.000 0.904 17 N CB -0.001 38.508 38.487 0.036 0.000 0.964 17 N HN 0.403 nan 8.380 nan 0.000 0.444 18 D N 0.341 120.744 120.400 0.004 0.000 2.348 18 D HA 0.095 4.735 4.640 -0.001 0.000 0.211 18 D C 0.496 176.746 176.300 -0.082 0.000 0.998 18 D CA 0.166 54.154 54.000 -0.020 0.000 0.873 18 D CB 0.856 41.658 40.800 0.005 0.000 0.925 18 D HN 0.249 nan 8.370 nan 0.000 0.524 19 I N 2.941 123.453 120.570 -0.097 0.000 2.337 19 I HA 0.123 4.292 4.170 -0.001 0.000 0.291 19 I C 0.848 176.929 176.117 -0.059 0.000 1.046 19 I CA -0.585 60.646 61.300 -0.115 0.000 1.324 19 I CB 0.836 38.756 38.000 -0.133 0.000 1.409 19 I HN -0.135 nan 8.210 nan 0.000 0.494 20 I N 4.816 125.349 120.570 -0.062 0.000 2.720 20 I HA 0.424 4.594 4.170 -0.001 0.000 0.287 20 I C 0.053 176.165 176.117 -0.009 0.000 1.090 20 I CA -0.561 60.720 61.300 -0.031 0.000 1.384 20 I CB 0.506 38.486 38.000 -0.034 0.000 1.420 20 I HN 0.466 nan 8.210 nan 0.000 0.575 21 R N 2.938 123.447 120.500 0.014 0.000 2.856 21 R HA 0.438 4.778 4.340 -0.001 0.000 0.258 21 R C -0.410 175.922 176.300 0.054 0.000 1.066 21 R CA -1.057 55.068 56.100 0.042 0.000 1.045 21 R CB 0.313 30.640 30.300 0.045 0.000 1.178 21 R HN 0.689 nan 8.270 nan 0.000 0.499 22 E N 0.056 120.307 120.200 0.085 0.000 2.598 22 E HA -0.011 4.339 4.350 -0.001 0.000 0.273 22 E C 0.764 177.398 176.600 0.055 0.000 1.029 22 E CA 1.405 57.861 56.400 0.093 0.000 0.985 22 E CB 0.103 29.864 29.700 0.102 0.000 0.988 22 E HN 0.801 nan 8.360 nan 0.000 0.460 23 G N 2.219 111.050 108.800 0.051 0.000 2.320 23 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.242 23 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.242 23 G C 0.336 175.249 174.900 0.023 0.000 1.033 23 G CA 0.194 45.312 45.100 0.030 0.000 0.620 23 G HN 0.592 nan 8.290 nan 0.000 0.517 24 N N 2.124 120.838 118.700 0.023 0.000 2.452 24 N HA 0.328 5.067 4.740 -0.001 0.000 0.266 24 N C -0.712 174.805 175.510 0.012 0.000 1.175 24 N CA -1.133 51.923 53.050 0.012 0.000 0.945 24 N CB 1.450 39.940 38.487 0.005 0.000 1.063 24 N HN 0.100 nan 8.380 nan 0.000 0.472 25 P HA -0.109 nan 4.420 nan 0.000 0.217 25 P C 0.977 178.278 177.300 0.003 0.000 1.148 25 P CA 1.403 64.507 63.100 0.006 0.000 0.834 25 P CB 0.192 31.893 31.700 0.001 0.000 0.783 26 T N -0.414 114.138 114.554 -0.003 0.000 2.849 26 T HA -0.109 4.241 4.350 -0.001 0.000 0.270 26 T C 1.502 176.200 174.700 -0.004 0.000 1.066 26 T CA 0.962 63.056 62.100 -0.009 0.000 1.130 26 T CB -0.785 68.071 68.868 -0.021 0.000 0.864 26 T HN 0.144 nan 8.240 nan 0.000 0.481 27 L N 0.041 121.267 121.223 0.006 0.000 2.551 27 L HA 0.093 4.432 4.340 -0.001 0.000 0.228 27 L C 2.256 179.144 176.870 0.031 0.000 1.153 27 L CA 0.650 55.507 54.840 0.027 0.000 0.851 27 L CB -0.123 41.964 42.059 0.046 0.000 0.959 27 L HN -0.013 nan 8.230 nan 0.000 0.451 28 R N -0.510 119.999 120.500 0.015 0.000 2.508 28 R HA 0.173 4.512 4.340 -0.001 0.000 0.300 28 R C 0.420 176.720 176.300 -0.000 0.000 0.970 28 R CA 0.145 56.248 56.100 0.005 0.000 1.102 28 R CB 0.292 30.596 30.300 0.008 0.000 1.246 28 R HN 0.234 nan 8.270 nan 0.000 0.539 29 T N -1.972 112.583 114.554 0.001 0.000 2.929 29 T HA 0.466 4.816 4.350 -0.001 0.000 0.284 29 T C 0.407 175.107 174.700 -0.001 0.000 1.014 29 T CA -0.587 61.512 62.100 -0.002 0.000 1.051 29 T CB 2.438 71.304 68.868 -0.003 0.000 1.028 29 T HN -0.244 nan 8.240 nan 0.000 0.485 30 V N 2.431 122.345 119.914 -0.001 0.000 2.488 30 V HA 0.528 4.647 4.120 -0.001 0.000 0.277 30 V C 1.058 177.154 176.094 0.003 0.000 1.046 30 V CA -0.780 61.521 62.300 0.002 0.000 0.986 30 V CB 0.177 32.002 31.823 0.003 0.000 0.989 30 V HN 1.240 nan 8.190 nan 0.000 0.475 31 A N 5.160 127.984 122.820 0.006 0.000 2.407 31 A HA 0.328 4.647 4.320 -0.001 0.000 0.248 31 A C 0.412 178.001 177.584 0.008 0.000 1.082 31 A CA -0.358 51.681 52.037 0.004 0.000 0.785 31 A CB 0.162 19.164 19.000 0.004 0.000 1.020 31 A HN 0.791 nan 8.150 nan 0.000 0.489 32 E N 1.076 121.277 120.200 0.002 0.000 2.338 32 E HA 0.092 4.441 4.350 -0.001 0.000 0.272 32 E C 0.244 176.849 176.600 0.008 0.000 1.029 32 E CA -0.118 56.283 56.400 0.002 0.000 0.872 32 E CB 0.979 30.674 29.700 -0.009 0.000 1.015 32 E HN 0.787 nan 8.360 nan 0.000 0.417 33 E N 1.765 121.974 120.200 0.014 0.000 2.415 33 E HA 0.100 4.450 4.350 -0.001 0.000 0.262 33 E C -0.238 176.354 176.600 -0.014 0.000 1.038 33 E CA -0.553 55.862 56.400 0.024 0.000 0.921 33 E CB 0.831 30.551 29.700 0.033 0.000 0.950 33 E HN 0.208 nan 8.360 nan 0.000 0.438 34 V N 1.071 120.967 119.914 -0.029 0.000 2.743 34 V HA 0.524 4.644 4.120 -0.001 0.000 0.301 34 V C 0.243 176.174 176.094 -0.272 0.000 1.057 34 V CA -0.247 61.967 62.300 -0.145 0.000 1.006 34 V CB 1.174 32.894 31.823 -0.172 0.000 1.024 34 V HN 0.836 nan 8.190 nan 0.000 0.473 35 T N 0.350 114.706 114.554 -0.329 0.000 2.945 35 T HA 0.758 5.108 4.350 -0.001 0.000 0.286 35 T C -0.813 173.547 174.700 -0.567 0.000 1.025 35 T CA -0.435 61.485 62.100 -0.300 0.000 1.039 35 T CB 1.386 70.167 68.868 -0.144 0.000 1.068 35 T HN 0.484 nan 8.240 nan 0.000 0.497 36 F N 1.817 121.681 119.950 -0.143 0.000 2.480 36 F HA 0.563 5.089 4.527 -0.001 0.000 0.329 36 F C -1.383 174.361 175.800 -0.094 0.000 1.091 36 F CA -1.890 56.028 58.000 -0.137 0.000 0.972 36 F CB 0.961 39.855 39.000 -0.176 0.000 1.150 36 F HN 0.558 nan 8.300 nan 0.000 0.467 37 P HA 0.279 nan 4.420 nan 0.000 0.274 37 P C -0.796 176.420 177.300 -0.140 0.000 1.231 37 P CA -0.387 62.742 63.100 0.049 0.000 0.790 37 P CB 1.034 32.757 31.700 0.039 0.000 0.951 38 L N 1.139 122.236 121.223 -0.210 0.000 2.452 38 L HA 0.127 4.466 4.340 -0.001 0.000 0.267 38 L C 1.420 178.197 176.870 -0.155 0.000 1.188 38 L CA -0.411 54.247 54.840 -0.304 0.000 0.821 38 L CB 0.338 42.173 42.059 -0.374 0.000 1.102 38 L HN 0.575 nan 8.230 nan 0.000 0.470 39 S N -0.272 115.348 115.700 -0.133 0.000 2.614 39 S HA 0.098 4.568 4.470 -0.001 0.000 0.265 39 S C 0.543 175.111 174.600 -0.053 0.000 1.303 39 S CA -0.832 57.323 58.200 -0.075 0.000 1.000 39 S CB 1.208 64.372 63.200 -0.061 0.000 0.935 39 S HN 0.572 nan 8.310 nan 0.000 0.551 40 D N 0.751 121.133 120.400 -0.029 0.000 2.149 40 D HA -0.118 4.521 4.640 -0.001 0.000 0.198 40 D C 2.012 178.311 176.300 -0.002 0.000 0.990 40 D CA 1.480 55.473 54.000 -0.011 0.000 0.839 40 D CB -0.309 40.489 40.800 -0.004 0.000 0.948 40 D HN 0.675 nan 8.370 nan 0.000 0.460 41 Q N 0.298 120.093 119.800 -0.009 0.000 2.124 41 Q HA -0.153 4.186 4.340 -0.001 0.000 0.202 41 Q C 2.006 178.016 176.000 0.016 0.000 0.977 41 Q CA 1.000 56.802 55.803 -0.001 0.000 0.850 41 Q CB -0.044 28.686 28.738 -0.014 0.000 0.901 41 Q HN 0.442 nan 8.270 nan 0.000 0.429 42 E N 0.276 120.483 120.200 0.011 0.000 2.150 42 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 42 E C 1.904 178.596 176.600 0.154 0.000 0.985 42 E CA 0.723 57.164 56.400 0.068 0.000 0.814 42 E CB 0.013 29.719 29.700 0.009 0.000 0.752 42 E HN 0.359 nan 8.360 nan 0.000 0.466 43 I N 0.745 121.358 120.570 0.071 0.000 2.233 43 I HA -0.244 3.926 4.170 -0.001 0.000 0.243 43 I C 2.282 178.474 176.117 0.125 0.000 1.093 43 I CA 0.965 62.333 61.300 0.113 0.000 1.380 43 I CB -0.150 37.873 38.000 0.038 0.000 1.067 43 I HN 0.088 nan 8.210 nan 0.000 0.413 44 I N 0.298 120.912 120.570 0.073 0.000 2.286 44 I HA -0.298 3.871 4.170 -0.001 0.000 0.248 44 I C 2.522 178.675 176.117 0.059 0.000 1.115 44 I CA 1.115 62.450 61.300 0.059 0.000 1.392 44 I CB -0.272 37.751 38.000 0.038 0.000 1.065 44 I HN 0.254 nan 8.210 nan 0.000 0.418 45 L N 1.216 122.474 121.223 0.058 0.000 2.042 45 L HA -0.116 4.223 4.340 -0.001 0.000 0.210 45 L C 2.344 179.231 176.870 0.029 0.000 1.076 45 L CA 2.312 57.171 54.840 0.033 0.000 0.749 45 L CB -1.252 40.819 42.059 0.021 0.000 0.893 45 L HN 0.189 nan 8.230 nan 0.000 0.432 46 G N -1.247 107.595 108.800 0.070 0.000 2.418 46 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.217 46 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.217 46 G C 1.433 176.346 174.900 0.021 0.000 1.158 46 G CA 0.816 45.924 45.100 0.013 0.000 0.771 46 G HN 0.557 nan 8.290 nan 0.000 0.545 47 E N 0.265 120.499 120.200 0.056 0.000 2.077 47 E HA -0.090 4.260 4.350 -0.001 0.000 0.193 47 E C 2.542 179.154 176.600 0.020 0.000 0.989 47 E CA 0.743 57.164 56.400 0.035 0.000 0.800 47 E CB 0.007 29.736 29.700 0.047 0.000 0.746 47 E HN 0.183 nan 8.360 nan 0.000 0.452 48 K N 0.390 120.811 120.400 0.034 0.000 2.097 48 K HA -0.073 4.247 4.320 -0.001 0.000 0.205 48 K C 2.061 178.698 176.600 0.060 0.000 1.050 48 K CA 1.081 57.400 56.287 0.052 0.000 0.938 48 K CB -0.211 32.330 32.500 0.068 0.000 0.718 48 K HN 0.228 nan 8.250 nan 0.000 0.442 49 M N -0.101 119.517 119.600 0.030 0.000 2.132 49 M HA -0.144 4.336 4.480 -0.001 0.000 0.263 49 M C 2.332 178.673 176.300 0.067 0.000 1.065 49 M CA 1.406 56.730 55.300 0.039 0.000 1.122 49 M CB -0.287 32.295 32.600 -0.030 0.000 1.365 49 M HN 0.020 nan 8.290 nan 0.000 0.411 50 M N 0.319 119.916 119.600 -0.004 0.000 2.175 50 M HA -0.175 4.304 4.480 -0.001 0.000 0.264 50 M C 2.034 178.284 176.300 -0.084 0.000 1.063 50 M CA 1.826 57.094 55.300 -0.054 0.000 1.119 50 M CB -0.392 32.160 32.600 -0.079 0.000 1.377 50 M HN 0.094 nan 8.290 nan 0.000 0.415 51 Q N -0.463 119.286 119.800 -0.085 0.000 2.124 51 Q HA -0.174 4.165 4.340 -0.001 0.000 0.202 51 Q C 1.925 177.730 176.000 -0.326 0.000 0.977 51 Q CA 2.073 57.732 55.803 -0.241 0.000 0.850 51 Q CB -0.846 27.767 28.738 -0.209 0.000 0.901 51 Q HN 0.619 nan 8.270 nan 0.000 0.429 52 F N -0.047 119.790 119.950 -0.188 0.000 2.126 52 F HA -0.162 4.364 4.527 -0.000 0.000 0.299 52 F C 1.530 177.301 175.800 -0.048 0.000 1.096 52 F CA 1.407 59.363 58.000 -0.073 0.000 1.255 52 F CB -0.234 38.759 39.000 -0.013 0.000 0.997 52 F HN 0.119 nan 8.300 nan 0.000 0.479 53 L N 0.170 121.299 121.223 -0.157 0.000 2.083 53 L HA -0.225 4.115 4.340 -0.001 0.000 0.209 53 L C 2.470 179.200 176.870 -0.234 0.000 1.083 53 L CA 1.555 56.259 54.840 -0.227 0.000 0.752 53 L CB -0.698 41.312 42.059 -0.082 0.000 0.899 53 L HN 0.111 nan 8.230 nan 0.000 0.433 54 K N -0.869 119.411 120.400 -0.201 0.000 2.057 54 K HA -0.149 4.170 4.320 -0.001 0.000 0.206 54 K C 1.993 178.562 176.600 -0.053 0.000 1.050 54 K CA 1.311 57.533 56.287 -0.108 0.000 0.935 54 K CB -0.236 32.200 32.500 -0.107 0.000 0.715 54 K HN 0.472 nan 8.250 nan 0.000 0.439 55 H N -0.072 118.898 119.070 -0.167 0.000 2.357 55 H HA -0.087 4.469 4.556 -0.001 0.000 0.301 55 H C 2.459 177.643 175.328 -0.239 0.000 1.082 55 H CA 1.256 57.202 56.048 -0.169 0.000 1.342 55 H CB 0.113 29.781 29.762 -0.157 0.000 1.389 55 H HN 0.235 nan 8.280 nan 0.000 0.511 56 S N 0.663 116.178 115.700 -0.308 0.000 2.442 56 S HA -0.180 4.290 4.470 -0.001 0.000 0.236 56 S C 1.708 176.222 174.600 -0.143 0.000 1.007 56 S CA 1.170 59.176 58.200 -0.324 0.000 0.965 56 S CB -0.039 62.815 63.200 -0.577 0.000 0.773 56 S HN 0.484 nan 8.310 nan 0.000 0.504 57 Q N 0.511 120.257 119.800 -0.089 0.000 2.319 57 Q HA 0.216 4.555 4.340 -0.001 0.000 0.202 57 Q C -0.279 175.723 176.000 0.003 0.000 0.896 57 Q CA -0.009 55.781 55.803 -0.020 0.000 0.942 57 Q CB 0.289 29.044 28.738 0.028 0.000 1.083 57 Q HN 0.564 nan 8.270 nan 0.000 0.510 58 D N 0.783 121.184 120.400 0.002 0.000 2.313 58 D HA 0.087 4.726 4.640 -0.001 0.000 0.239 58 D C -2.057 174.237 176.300 -0.010 0.000 1.142 58 D CA -2.093 51.913 54.000 0.010 0.000 0.847 58 D CB 1.811 42.632 40.800 0.035 0.000 1.082 58 D HN -0.140 nan 8.370 nan 0.000 0.480 59 P HA -0.169 nan 4.420 nan 0.000 0.215 59 P C 1.660 178.948 177.300 -0.021 0.000 1.157 59 P CA 0.664 63.755 63.100 -0.015 0.000 0.874 59 P CB 0.358 32.051 31.700 -0.012 0.000 0.790 60 V N -1.219 118.683 119.914 -0.020 0.000 2.261 60 V HA -0.260 3.860 4.120 -0.001 0.000 0.246 60 V C 2.452 178.519 176.094 -0.044 0.000 1.047 60 V CA 2.196 64.480 62.300 -0.027 0.000 1.015 60 V CB -1.077 30.731 31.823 -0.024 0.000 0.642 60 V HN 0.084 nan 8.190 nan 0.000 0.446 61 M N 0.548 120.115 119.600 -0.055 0.000 2.132 61 M HA 0.014 4.493 4.480 -0.001 0.000 0.263 61 M C 2.077 178.324 176.300 -0.089 0.000 1.065 61 M CA 1.973 57.211 55.300 -0.105 0.000 1.122 61 M CB -0.778 31.741 32.600 -0.136 0.000 1.365 61 M HN 0.263 nan 8.290 nan 0.000 0.411 62 A N -0.461 122.324 122.820 -0.058 0.000 1.940 62 A HA -0.222 4.097 4.320 -0.001 0.000 0.219 62 A C 2.197 179.760 177.584 -0.033 0.000 1.176 62 A CA 2.061 54.068 52.037 -0.050 0.000 0.631 62 A CB -0.957 18.017 19.000 -0.043 0.000 0.814 62 A HN 0.662 nan 8.150 nan 0.000 0.446 63 E N 0.237 120.418 120.200 -0.031 0.000 2.047 63 E HA -0.191 4.158 4.350 -0.001 0.000 0.191 63 E C 1.903 178.488 176.600 -0.024 0.000 0.987 63 E CA 1.346 57.733 56.400 -0.021 0.000 0.799 63 E CB -0.173 29.516 29.700 -0.019 0.000 0.752 63 E HN 0.650 nan 8.360 nan 0.000 0.449 64 K N -0.162 120.216 120.400 -0.038 0.000 2.103 64 K HA -0.104 4.215 4.320 -0.001 0.000 0.207 64 K C 2.120 178.697 176.600 -0.040 0.000 1.048 64 K CA 1.650 57.912 56.287 -0.042 0.000 0.930 64 K CB -0.114 32.350 32.500 -0.060 0.000 0.716 64 K HN 0.233 nan 8.250 nan 0.000 0.444 65 M N -0.479 119.093 119.600 -0.045 0.000 2.502 65 M HA 0.114 4.594 4.480 -0.001 0.000 0.243 65 M C 0.518 176.825 176.300 0.012 0.000 1.130 65 M CA 0.341 55.627 55.300 -0.023 0.000 1.055 65 M CB 0.803 33.383 32.600 -0.034 0.000 1.457 65 M HN 0.346 nan 8.290 nan 0.000 0.488 66 G N 2.342 111.146 108.800 0.008 0.000 2.272 66 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.280 66 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.280 66 G C -0.327 174.602 174.900 0.049 0.000 1.067 66 G CA -0.171 44.943 45.100 0.024 0.000 0.902 66 G HN 0.398 nan 8.290 nan 0.000 0.500 67 L N -0.791 120.455 121.223 0.038 0.000 2.334 67 L HA 0.625 4.964 4.340 -0.001 0.000 0.275 67 L C 1.119 178.011 176.870 0.037 0.000 1.036 67 L CA -1.056 53.820 54.840 0.060 0.000 0.807 67 L CB 1.289 43.340 42.059 -0.014 0.000 1.231 67 L HN 0.139 nan 8.230 nan 0.000 0.438 68 R N 0.427 120.972 120.500 0.075 0.000 2.404 68 R HA 0.384 4.724 4.340 -0.001 0.000 0.291 68 R C 0.123 176.436 176.300 0.021 0.000 1.025 68 R CA -0.543 55.591 56.100 0.056 0.000 0.991 68 R CB 1.409 31.762 30.300 0.089 0.000 1.053 68 R HN 0.813 nan 8.270 nan 0.000 0.479 69 G N 0.535 109.336 108.800 0.001 0.000 2.398 69 G HA2 0.417 4.377 3.960 -0.001 0.000 0.246 69 G HA3 0.417 4.377 3.960 -0.001 0.000 0.246 69 G C -0.334 174.568 174.900 0.003 0.000 1.289 69 G CA -0.140 44.947 45.100 -0.021 0.000 0.869 69 G HN 0.652 nan 8.290 nan 0.000 0.543 70 G N -1.004 107.790 108.800 -0.010 0.000 2.690 70 G HA2 0.586 4.546 3.960 -0.001 0.000 0.291 70 G HA3 0.586 4.546 3.960 -0.001 0.000 0.291 70 G C 0.143 175.049 174.900 0.009 0.000 1.403 70 G CA 0.150 45.266 45.100 0.026 0.000 0.864 70 G HN 1.365 nan 8.290 nan 0.000 0.480 71 V N -2.419 117.496 119.914 0.001 0.000 3.432 71 V HA 0.710 4.829 4.120 -0.001 0.000 0.298 71 V C 0.654 176.717 176.094 -0.051 0.000 1.464 71 V CA 0.524 62.813 62.300 -0.018 0.000 1.046 71 V CB 0.280 32.100 31.823 -0.006 0.000 0.887 71 V HN 1.361 nan 8.190 nan 0.000 0.441 72 G N 0.251 109.041 108.800 -0.017 0.000 2.704 72 G HA2 0.695 4.655 3.960 -0.001 0.000 0.293 72 G HA3 0.695 4.655 3.960 -0.001 0.000 0.293 72 G C -2.304 172.636 174.900 0.067 0.000 1.421 72 G CA -0.702 44.398 45.100 0.000 0.000 0.870 72 G HN 0.408 nan 8.290 nan 0.000 0.492 73 L N 0.413 121.663 121.223 0.045 0.000 2.549 73 L HA 0.847 5.186 4.340 -0.001 0.000 0.259 73 L C -0.572 176.276 176.870 -0.037 0.000 0.934 73 L CA -0.451 54.396 54.840 0.012 0.000 0.865 73 L CB 1.891 43.959 42.059 0.015 0.000 1.352 73 L HN 1.246 nan 8.230 nan 0.000 0.410 74 A N 3.012 125.777 122.820 -0.092 0.000 2.350 74 A HA 0.804 5.123 4.320 -0.001 0.000 0.324 74 A C 0.886 178.388 177.584 -0.136 0.000 1.118 74 A CA -0.042 51.939 52.037 -0.092 0.000 0.783 74 A CB 1.502 20.483 19.000 -0.031 0.000 1.236 74 A HN 1.363 nan 8.150 nan 0.000 0.457 75 A N 2.415 125.170 122.820 -0.108 0.000 1.948 75 A HA -0.022 4.297 4.320 -0.001 0.000 0.220 75 A C -0.520 177.000 177.584 -0.107 0.000 1.177 75 A CA 2.203 54.178 52.037 -0.104 0.000 0.636 75 A CB -1.505 17.447 19.000 -0.080 0.000 0.815 75 A HN 0.586 nan 8.150 nan 0.000 0.449 76 P HA -0.157 nan 4.420 nan 0.000 0.219 76 P C 1.237 178.458 177.300 -0.132 0.000 1.146 76 P CA 1.221 64.266 63.100 -0.091 0.000 0.808 76 P CB -0.096 31.571 31.700 -0.056 0.000 0.779 77 Q N -1.178 118.497 119.800 -0.208 0.000 2.437 77 Q HA -0.007 4.332 4.340 -0.001 0.000 0.210 77 Q C 1.210 177.110 176.000 -0.167 0.000 0.972 77 Q CA 0.731 56.399 55.803 -0.224 0.000 0.903 77 Q CB -0.283 28.271 28.738 -0.307 0.000 0.967 77 Q HN 0.345 nan 8.270 nan 0.000 0.486 78 L N -0.235 120.899 121.223 -0.149 0.000 2.769 78 L HA 0.145 4.484 4.340 -0.001 0.000 0.240 78 L C -0.200 176.612 176.870 -0.097 0.000 1.163 78 L CA -0.240 54.521 54.840 -0.131 0.000 0.962 78 L CB 0.486 42.461 42.059 -0.140 0.000 1.258 78 L HN 0.075 nan 8.230 nan 0.000 0.513 79 D N 1.113 121.462 120.400 -0.085 0.000 2.981 79 D HA -0.201 4.438 4.640 -0.001 0.000 0.223 79 D C -0.289 175.977 176.300 -0.058 0.000 1.151 79 D CA 0.793 54.755 54.000 -0.062 0.000 0.827 79 D CB -0.973 39.795 40.800 -0.053 0.000 1.101 79 D HN 0.274 nan 8.370 nan 0.000 0.426 80 I N 0.610 121.141 120.570 -0.064 0.000 2.382 80 I HA 0.148 4.318 4.170 -0.001 0.000 0.285 80 I C 0.612 176.702 176.117 -0.045 0.000 1.007 80 I CA -0.574 60.693 61.300 -0.054 0.000 1.142 80 I CB 1.831 39.795 38.000 -0.060 0.000 1.289 80 I HN -0.099 nan 8.210 nan 0.000 0.453 81 S N 6.907 122.586 115.700 -0.034 0.000 4.183 81 S HA 0.271 4.740 4.470 -0.001 0.000 0.195 81 S C -0.116 174.473 174.600 -0.019 0.000 1.421 81 S CA -0.252 57.933 58.200 -0.025 0.000 0.920 81 S CB -0.660 62.529 63.200 -0.019 0.000 1.525 81 S HN 0.442 nan 8.310 nan 0.000 0.447 82 K N 1.296 121.684 120.400 -0.020 0.000 2.375 82 K HA 0.388 4.707 4.320 -0.001 0.000 0.249 82 K C -0.429 176.168 176.600 -0.005 0.000 0.942 82 K CA -0.881 55.401 56.287 -0.009 0.000 0.806 82 K CB 1.583 34.079 32.500 -0.007 0.000 1.227 82 K HN 0.183 nan 8.250 nan 0.000 0.430 83 R N 2.559 123.069 120.500 0.018 0.000 3.710 83 R HA 0.262 4.602 4.340 -0.001 0.000 0.201 83 R C -0.447 175.860 176.300 0.012 0.000 1.641 83 R CA 0.225 56.343 56.100 0.030 0.000 1.390 83 R CB -0.642 29.699 30.300 0.067 0.000 1.341 83 R HN 0.374 nan 8.270 nan 0.000 0.728 84 I N 3.494 124.026 120.570 -0.064 0.000 2.534 84 I HA 0.443 4.612 4.170 -0.001 0.000 0.288 84 I C -0.105 175.900 176.117 -0.187 0.000 1.077 84 I CA -1.030 60.143 61.300 -0.212 0.000 1.051 84 I CB 1.909 39.763 38.000 -0.242 0.000 1.234 84 I HN 0.302 nan 8.210 nan 0.000 0.425 85 I N 2.389 122.823 120.570 -0.226 0.000 2.969 85 I HA 1.002 5.171 4.170 -0.001 0.000 0.307 85 I C -1.005 174.994 176.117 -0.196 0.000 1.149 85 I CA -0.788 60.417 61.300 -0.158 0.000 1.008 85 I CB 2.405 40.347 38.000 -0.097 0.000 1.232 85 I HN 0.543 nan 8.210 nan 0.000 0.435 86 A N 3.447 126.185 122.820 -0.137 0.000 2.371 86 A HA 0.845 5.165 4.320 -0.001 0.000 0.311 86 A C -0.781 176.734 177.584 -0.115 0.000 1.068 86 A CA -0.577 51.377 52.037 -0.138 0.000 0.744 86 A CB 1.724 20.667 19.000 -0.095 0.000 1.239 86 A HN 1.263 nan 8.150 nan 0.000 0.435 87 V N -0.003 119.822 119.914 -0.149 0.000 2.709 87 V HA 0.887 5.006 4.120 -0.001 0.000 0.308 87 V C -1.138 174.858 176.094 -0.164 0.000 1.062 87 V CA -0.811 61.406 62.300 -0.138 0.000 0.901 87 V CB 1.442 33.176 31.823 -0.149 0.000 1.003 87 V HN 1.129 nan 8.190 nan 0.000 0.425 88 L N 4.848 125.979 121.223 -0.152 0.000 2.568 88 L HA 0.701 5.041 4.340 -0.001 0.000 0.262 88 L C -1.112 175.714 176.870 -0.074 0.000 0.980 88 L CA -0.034 54.673 54.840 -0.222 0.000 0.882 88 L CB 1.740 43.611 42.059 -0.313 0.000 1.198 88 L HN 0.657 nan 8.230 nan 0.000 0.425 89 V N 7.244 127.169 119.914 0.018 0.000 2.334 89 V HA 0.538 4.658 4.120 -0.001 0.000 0.281 89 V C -1.982 174.279 176.094 0.279 0.000 1.016 89 V CA -1.310 61.076 62.300 0.144 0.000 0.832 89 V CB 1.519 33.409 31.823 0.112 0.000 0.999 89 V HN 0.599 nan 8.190 nan 0.000 0.439 90 P HA 0.109 nan 4.420 nan 0.000 0.274 90 P C -0.218 177.149 177.300 0.111 0.000 1.231 90 P CA -0.228 63.013 63.100 0.235 0.000 0.790 90 P CB 1.071 32.857 31.700 0.143 0.000 0.951 104 D N 1.165 121.676 120.400 0.185 0.000 2.194 104 D HA 0.024 4.663 4.640 -0.001 0.000 0.204 104 D C -0.517 175.843 176.300 0.101 0.000 0.964 104 D CA 1.388 55.458 54.000 0.117 0.000 0.846 104 D CB 0.471 41.337 40.800 0.110 0.000 0.962 104 D HN 0.288 nan 8.370 nan 0.000 0.490 105 L N 0.291 121.576 121.223 0.103 0.000 2.493 105 L HA 0.460 4.800 4.340 -0.001 0.000 0.265 105 L C -1.787 175.065 176.870 -0.029 0.000 0.954 105 L CA -0.506 54.350 54.840 0.028 0.000 0.844 105 L CB 2.126 44.177 42.059 -0.013 0.000 1.302 105 L HN -0.102 nan 8.230 nan 0.000 0.405 106 E N 4.211 124.372 120.200 -0.065 0.000 2.317 106 E HA 0.786 5.136 4.350 -0.001 0.000 0.270 106 E C -1.968 174.553 176.600 -0.131 0.000 0.899 106 E CA -0.458 55.847 56.400 -0.158 0.000 0.814 106 E CB 1.535 31.130 29.700 -0.175 0.000 1.296 106 E HN 0.884 nan 8.360 nan 0.000 0.404 107 A N 4.775 127.492 122.820 -0.172 0.000 2.566 107 A HA 0.590 4.910 4.320 -0.001 0.000 0.297 107 A C -1.440 176.015 177.584 -0.216 0.000 1.059 107 A CA -0.656 51.266 52.037 -0.192 0.000 0.691 107 A CB 1.045 19.863 19.000 -0.303 0.000 1.282 107 A HN 0.581 nan 8.150 nan 0.000 0.401 108 I N 2.176 122.650 120.570 -0.161 0.000 2.339 108 I HA 0.428 4.598 4.170 -0.001 0.000 0.290 108 I C -0.331 175.654 176.117 -0.219 0.000 0.994 108 I CA -0.057 61.136 61.300 -0.180 0.000 1.191 108 I CB 1.575 39.538 38.000 -0.062 0.000 1.343 108 I HN 0.615 nan 8.210 nan 0.000 0.458 109 M N 6.393 125.778 119.600 -0.357 0.000 2.243 109 M HA 0.445 4.924 4.480 -0.001 0.000 0.324 109 M C -1.440 174.756 176.300 -0.173 0.000 1.031 109 M CA -0.572 54.566 55.300 -0.271 0.000 0.949 109 M CB 1.812 34.112 32.600 -0.500 0.000 1.615 109 M HN 0.311 nan 8.290 nan 0.000 0.430 110 Y N 2.036 122.524 120.300 0.312 0.000 2.360 110 Y HA 0.298 4.848 4.550 -0.001 0.000 0.337 110 Y C 0.528 176.683 175.900 0.424 0.000 1.039 110 Y CA -0.594 57.705 58.100 0.331 0.000 1.109 110 Y CB 1.044 39.762 38.460 0.429 0.000 1.201 110 Y HN 0.725 nan 8.280 nan 0.000 0.458 111 N N 1.314 120.256 118.700 0.402 0.000 2.707 111 N HA -0.161 4.579 4.740 -0.001 0.000 0.253 111 N C -2.817 172.907 175.510 0.357 0.000 0.998 111 N CA 0.299 53.557 53.050 0.348 0.000 0.751 111 N CB -1.263 37.454 38.487 0.383 0.000 0.920 111 N HN 0.388 nan 8.380 nan 0.000 0.539 112 P HA 0.162 nan 4.420 nan 0.000 0.271 112 P C -0.074 177.328 177.300 0.171 0.000 1.218 112 P CA 0.360 63.596 63.100 0.226 0.000 0.780 112 P CB 1.095 32.857 31.700 0.104 0.000 0.901 113 K N 2.711 123.207 120.400 0.160 0.000 2.543 113 K HA 0.397 4.717 4.320 -0.001 0.000 0.255 113 K C -0.884 175.775 176.600 0.098 0.000 0.934 113 K CA -0.780 55.579 56.287 0.120 0.000 0.810 113 K CB 1.599 34.177 32.500 0.130 0.000 1.315 113 K HN 0.323 nan 8.250 nan 0.000 0.433 114 I N 5.126 125.744 120.570 0.081 0.000 2.452 114 I HA 0.019 4.189 4.170 -0.001 0.000 0.287 114 I C 1.313 177.468 176.117 0.064 0.000 1.079 114 I CA -0.241 61.102 61.300 0.072 0.000 1.387 114 I CB 1.259 39.301 38.000 0.070 0.000 1.404 114 I HN 0.541 nan 8.210 nan 0.000 0.522 115 V N 1.728 121.670 119.914 0.047 0.000 3.661 115 V HA 0.285 4.405 4.120 -0.001 0.000 0.271 115 V C 0.515 176.610 176.094 0.001 0.000 1.315 115 V CA 0.135 62.452 62.300 0.028 0.000 1.072 115 V CB 0.449 32.282 31.823 0.017 0.000 0.830 115 V HN 0.652 nan 8.190 nan 0.000 0.443 116 S N 0.871 116.568 115.700 -0.005 0.000 2.535 116 S HA 0.619 5.088 4.470 -0.001 0.000 0.272 116 S C -1.228 173.334 174.600 -0.063 0.000 1.149 116 S CA -0.505 57.653 58.200 -0.071 0.000 0.888 116 S CB 1.316 64.473 63.200 -0.072 0.000 1.110 116 S HN 0.910 nan 8.310 nan 0.000 0.463 117 H N 0.290 119.255 119.070 -0.175 0.000 2.980 117 H HA 0.672 5.227 4.556 -0.001 0.000 0.367 117 H C -0.563 174.672 175.328 -0.155 0.000 1.206 117 H CA -0.718 55.175 56.048 -0.259 0.000 1.126 117 H CB 1.073 30.404 29.762 -0.719 0.000 1.838 117 H HN 0.635 nan 8.280 nan 0.000 0.552 118 S N 0.498 116.228 115.700 0.050 0.000 2.603 118 S HA 0.142 4.612 4.470 -0.001 0.000 0.268 118 S C 1.171 175.857 174.600 0.143 0.000 1.317 118 S CA -0.383 57.847 58.200 0.051 0.000 1.012 118 S CB 1.417 64.660 63.200 0.073 0.000 0.926 118 S HN 0.455 nan 8.310 nan 0.000 0.539 119 V N 1.024 120.984 119.914 0.076 0.000 2.379 119 V HA -0.070 4.050 4.120 -0.001 0.000 0.245 119 V C 1.664 177.832 176.094 0.123 0.000 1.044 119 V CA 1.592 63.955 62.300 0.106 0.000 1.036 119 V CB -0.974 30.879 31.823 0.050 0.000 0.664 119 V HN 0.961 nan 8.190 nan 0.000 0.453 120 Q N 0.673 120.526 119.800 0.089 0.000 2.349 120 Q HA -0.001 4.339 4.340 -0.001 0.000 0.287 120 Q C -0.748 175.311 176.000 0.097 0.000 1.044 120 Q CA 0.305 56.152 55.803 0.074 0.000 0.918 120 Q CB 0.519 29.288 28.738 0.051 0.000 1.242 120 Q HN 0.441 nan 8.270 nan 0.000 0.405 121 D N 0.642 121.079 120.400 0.062 0.000 2.384 121 D HA 0.759 5.398 4.640 -0.001 0.000 0.250 121 D C -1.270 175.038 176.300 0.013 0.000 1.029 121 D CA -0.295 53.731 54.000 0.042 0.000 0.990 121 D CB 1.791 42.595 40.800 0.008 0.000 1.175 121 D HN 0.656 nan 8.370 nan 0.000 0.532 122 A N -0.446 122.371 122.820 -0.004 0.000 2.606 122 A HA 0.835 5.154 4.320 -0.001 0.000 0.293 122 A C -1.724 175.841 177.584 -0.032 0.000 1.082 122 A CA -0.436 51.590 52.037 -0.019 0.000 0.685 122 A CB 1.852 20.859 19.000 0.010 0.000 1.284 122 A HN 0.605 nan 8.150 nan 0.000 0.408 123 A N 0.518 123.304 122.820 -0.057 0.000 2.547 123 A HA 0.664 4.983 4.320 -0.001 0.000 0.297 123 A C -1.129 176.446 177.584 -0.014 0.000 1.056 123 A CA -0.479 51.539 52.037 -0.032 0.000 0.688 123 A CB 0.746 19.706 19.000 -0.067 0.000 1.282 123 A HN 0.963 nan 8.150 nan 0.000 0.400 124 L N 2.219 123.487 121.223 0.075 0.000 2.410 124 L HA 0.273 4.612 4.340 -0.001 0.000 0.273 124 L C 1.813 178.777 176.870 0.158 0.000 1.152 124 L CA 0.279 55.180 54.840 0.101 0.000 0.855 124 L CB 0.997 43.133 42.059 0.129 0.000 1.129 124 L HN 1.077 nan 8.230 nan 0.000 0.463 125 G N 2.017 110.894 108.800 0.128 0.000 2.446 125 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.217 125 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.217 125 G C 1.211 176.328 174.900 0.362 0.000 1.168 125 G CA 0.538 45.797 45.100 0.264 0.000 0.771 125 G HN 0.811 nan 8.290 nan 0.000 0.551 126 E N 1.711 122.031 120.200 0.201 0.000 2.512 126 E HA 0.260 4.609 4.350 -0.001 0.000 0.195 126 E C 1.153 177.854 176.600 0.168 0.000 1.083 126 E CA 0.820 57.321 56.400 0.168 0.000 0.873 126 E CB -0.942 28.807 29.700 0.082 0.000 0.897 126 E HN 0.738 nan 8.360 nan 0.000 0.514 127 G N 0.455 109.377 108.800 0.204 0.000 2.741 127 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.222 127 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.222 127 G C -1.004 173.929 174.900 0.054 0.000 1.364 127 G CA -0.082 45.104 45.100 0.145 0.000 0.866 127 G HN 0.311 nan 8.290 nan 0.000 0.555 128 E N -0.780 119.404 120.200 -0.027 0.000 2.317 128 E HA 0.612 4.962 4.350 -0.001 0.000 0.270 128 E C 0.422 176.606 176.600 -0.694 0.000 0.885 128 E CA -0.383 55.833 56.400 -0.307 0.000 0.760 128 E CB 2.000 31.490 29.700 -0.349 0.000 1.227 128 E HN 0.939 nan 8.360 nan 0.000 0.434 132 S N -0.659 115.122 115.700 0.134 0.000 2.556 132 S HA 0.338 4.808 4.470 -0.001 0.000 0.216 132 S C 0.364 175.064 174.600 0.167 0.000 0.970 132 S CA 0.137 58.406 58.200 0.115 0.000 0.912 132 S CB 0.541 63.798 63.200 0.095 0.000 0.790 132 S HN -0.004 nan 8.310 nan 0.000 0.504 133 V N 3.095 123.140 119.914 0.218 0.000 2.376 133 V HA 0.302 4.422 4.120 -0.001 0.000 0.287 133 V C -0.968 175.235 176.094 0.181 0.000 1.015 133 V CA -0.889 61.559 62.300 0.246 0.000 0.834 133 V CB 1.577 33.659 31.823 0.432 0.000 1.001 133 V HN 0.189 nan 8.190 nan 0.000 0.428 134 D N 7.822 128.299 120.400 0.128 0.000 2.500 134 D HA 0.521 5.161 4.640 -0.001 0.000 0.219 134 D C 0.285 176.637 176.300 0.087 0.000 1.137 134 D CA -0.007 54.051 54.000 0.096 0.000 0.946 134 D CB 0.815 41.657 40.800 0.070 0.000 1.022 134 D HN 0.782 nan 8.370 nan 0.000 0.518 135 R N -0.051 120.512 120.500 0.105 0.000 3.444 135 R HA 0.140 4.480 4.340 -0.001 0.000 0.266 135 R C -1.932 174.448 176.300 0.134 0.000 0.888 135 R CA -0.873 55.282 56.100 0.091 0.000 0.788 135 R CB 0.115 30.453 30.300 0.063 0.000 1.462 135 R HN -0.062 nan 8.270 nan 0.000 0.502 136 N N -0.562 118.209 118.700 0.119 0.000 2.269 136 N HA 0.601 5.340 4.740 -0.001 0.000 0.304 136 N C -1.508 174.095 175.510 0.154 0.000 1.072 136 N CA -0.784 52.363 53.050 0.162 0.000 0.802 136 N CB 2.528 41.087 38.487 0.120 0.000 1.348 136 N HN 0.404 nan 8.380 nan 0.000 0.484 137 V N 3.041 123.102 119.914 0.244 0.000 2.340 137 V HA 0.379 4.498 4.120 -0.001 0.000 0.277 137 V C -2.003 174.215 176.094 0.207 0.000 1.017 137 V CA -1.224 61.172 62.300 0.160 0.000 0.820 137 V CB 1.265 33.144 31.823 0.093 0.000 1.028 137 V HN 0.596 nan 8.190 nan 0.000 0.436 138 P HA 0.665 nan 4.420 nan 0.000 0.274 138 P C 0.116 177.353 177.300 -0.105 0.000 1.246 138 P CA 0.306 63.488 63.100 0.136 0.000 0.795 138 P CB 1.795 33.653 31.700 0.263 0.000 1.006 139 G N -0.395 108.114 108.800 -0.486 0.000 2.340 139 G HA2 0.034 3.994 3.960 -0.001 0.000 0.527 139 G HA3 0.034 3.994 3.960 -0.001 0.000 0.527 139 G C -1.867 172.661 174.900 -0.621 0.000 1.381 139 G CA -1.000 43.457 45.100 -1.072 0.000 1.001 139 G HN 0.381 nan 8.290 nan 0.000 0.626 140 Y N -0.154 119.853 120.300 -0.488 0.000 2.365 140 Y HA 0.413 4.962 4.550 -0.001 0.000 0.340 140 Y C 1.003 176.850 175.900 -0.087 0.000 1.016 140 Y CA -0.920 57.067 58.100 -0.190 0.000 1.196 140 Y CB 1.553 39.932 38.460 -0.136 0.000 1.167 140 Y HN 0.325 nan 8.280 nan 0.000 0.509 141 V N 5.805 125.817 119.914 0.164 0.000 2.353 141 V HA 0.080 4.200 4.120 -0.001 0.000 0.264 141 V C 0.005 176.137 176.094 0.064 0.000 1.049 141 V CA -0.799 61.575 62.300 0.124 0.000 0.896 141 V CB 0.422 32.358 31.823 0.187 0.000 1.025 141 V HN 0.473 nan 8.190 nan 0.000 0.475 142 V N 7.361 127.287 119.914 0.020 0.000 2.470 142 V HA 0.387 4.506 4.120 -0.001 0.000 0.276 142 V C 0.572 176.609 176.094 -0.094 0.000 1.040 142 V CA -0.025 62.259 62.300 -0.028 0.000 1.008 142 V CB 0.208 32.013 31.823 -0.031 0.000 0.990 142 V HN 0.855 nan 8.190 nan 0.000 0.477 143 R N 2.462 122.898 120.500 -0.107 0.000 2.922 143 R HA 0.539 4.878 4.340 -0.001 0.000 0.256 143 R C -0.860 175.326 176.300 -0.191 0.000 1.138 143 R CA -1.135 54.844 56.100 -0.203 0.000 0.995 143 R CB 1.304 31.545 30.300 -0.097 0.000 1.226 143 R HN 0.672 nan 8.270 nan 0.000 0.481 144 H N 0.072 119.124 119.070 -0.031 0.000 2.732 144 H HA 0.108 4.663 4.556 -0.001 0.000 0.351 144 H C 0.781 176.120 175.328 0.019 0.000 1.090 144 H CA 0.376 56.422 56.048 -0.003 0.000 1.431 144 H CB 1.420 31.184 29.762 0.003 0.000 1.447 144 H HN 0.818 nan 8.280 nan 0.000 0.582 145 A N 4.501 127.414 122.820 0.155 0.000 1.873 145 A HA -0.077 4.242 4.320 -0.001 0.000 0.215 145 A C 1.009 178.651 177.584 0.096 0.000 1.186 145 A CA 1.117 53.210 52.037 0.093 0.000 0.616 145 A CB 0.133 19.176 19.000 0.071 0.000 0.823 145 A HN 0.645 nan 8.150 nan 0.000 0.442 146 R N -1.503 119.064 120.500 0.112 0.000 2.750 146 R HA 0.554 4.893 4.340 -0.001 0.000 0.281 146 R C -1.478 174.874 176.300 0.087 0.000 0.972 146 R CA -0.327 55.822 56.100 0.081 0.000 0.912 146 R CB 2.538 32.869 30.300 0.053 0.000 1.187 146 R HN 0.292 nan 8.270 nan 0.000 0.464 147 V N -1.850 118.104 119.914 0.066 0.000 3.049 147 V HA 0.630 4.749 4.120 -0.001 0.000 0.309 147 V C -0.632 175.486 176.094 0.041 0.000 1.148 147 V CA -0.785 61.549 62.300 0.057 0.000 0.990 147 V CB 2.240 34.109 31.823 0.077 0.000 1.039 147 V HN 0.677 nan 8.190 nan 0.000 0.430 148 T N 2.651 117.224 114.554 0.031 0.000 2.771 148 T HA 0.702 5.052 4.350 -0.001 0.000 0.281 148 T C -0.487 174.241 174.700 0.046 0.000 0.982 148 T CA -0.350 61.768 62.100 0.029 0.000 0.978 148 T CB 1.394 70.266 68.868 0.007 0.000 0.930 148 T HN 0.743 nan 8.240 nan 0.000 0.447 149 V N 3.612 123.568 119.914 0.070 0.000 2.540 149 V HA 0.420 4.540 4.120 -0.001 0.000 0.302 149 V C -0.619 175.549 176.094 0.124 0.000 1.035 149 V CA -0.931 61.432 62.300 0.106 0.000 0.873 149 V CB 2.063 33.964 31.823 0.130 0.000 0.992 149 V HN 0.787 nan 8.190 nan 0.000 0.428 150 D N 3.548 124.008 120.400 0.100 0.000 2.168 150 D HA 0.653 5.292 4.640 -0.001 0.000 0.246 150 D C -0.809 175.574 176.300 0.138 0.000 1.050 150 D CA 0.268 54.279 54.000 0.019 0.000 0.857 150 D CB 1.618 42.404 40.800 -0.024 0.000 1.169 150 D HN 0.584 nan 8.370 nan 0.000 0.453 151 Y N -0.647 119.606 120.300 -0.078 0.000 2.670 151 Y HA 0.670 5.219 4.550 -0.001 0.000 0.334 151 Y C -1.808 174.021 175.900 -0.118 0.000 1.185 151 Y CA -1.454 56.666 58.100 0.032 0.000 1.053 151 Y CB 0.673 39.197 38.460 0.107 0.000 1.298 151 Y HN 0.094 nan 8.280 nan 0.000 0.459 152 F N 1.921 122.109 119.950 0.397 0.000 2.450 152 F HA 0.439 4.966 4.527 -0.000 0.000 0.332 152 F C 0.068 176.207 175.800 0.566 0.000 1.093 152 F CA -0.588 57.572 58.000 0.266 0.000 1.003 152 F CB 1.385 40.427 39.000 0.069 0.000 1.151 152 F HN 0.695 nan 8.300 nan 0.000 0.474 153 D N 0.632 121.369 120.400 0.561 0.000 2.511 153 D HA 0.186 4.826 4.640 -0.001 0.000 0.276 153 D C 0.921 177.468 176.300 0.412 0.000 1.220 153 D CA -0.690 53.653 54.000 0.571 0.000 1.077 153 D CB 0.355 41.403 40.800 0.413 0.000 1.126 153 D HN 0.581 nan 8.370 nan 0.000 0.583 154 K N -0.969 119.610 120.400 0.299 0.000 2.281 154 K HA -0.162 4.157 4.320 -0.001 0.000 0.203 154 K C 0.078 176.729 176.600 0.085 0.000 1.046 154 K CA 1.446 57.769 56.287 0.060 0.000 0.938 154 K CB -0.271 32.301 32.500 0.120 0.000 0.737 154 K HN 0.263 nan 8.250 nan 0.000 0.458 155 D N 0.225 120.706 120.400 0.135 0.000 2.342 155 D HA 0.085 4.724 4.640 -0.001 0.000 0.221 155 D C 0.769 177.116 176.300 0.079 0.000 1.101 155 D CA 0.721 54.781 54.000 0.100 0.000 0.837 155 D CB 0.759 41.604 40.800 0.076 0.000 0.938 155 D HN 0.536 nan 8.370 nan 0.000 0.508 156 G N 1.716 110.565 108.800 0.082 0.000 2.148 156 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.254 156 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.254 156 G C 0.038 174.876 174.900 -0.104 0.000 0.981 156 G CA -0.050 44.867 45.100 -0.305 0.000 0.670 156 G HN 0.380 nan 8.290 nan 0.000 0.528 157 E N 0.183 120.376 120.200 -0.012 0.000 2.331 157 E HA 0.438 4.787 4.350 -0.001 0.000 0.272 157 E C 0.356 176.764 176.600 -0.320 0.000 1.036 157 E CA -0.420 55.899 56.400 -0.135 0.000 0.864 157 E CB 1.127 30.733 29.700 -0.158 0.000 1.035 157 E HN 0.304 nan 8.360 nan 0.000 0.408 158 K N 2.700 122.773 120.400 -0.545 0.000 2.172 158 K HA 0.168 4.488 4.320 -0.001 0.000 0.276 158 K C -0.851 175.215 176.600 -0.890 0.000 1.013 158 K CA -0.396 55.353 56.287 -0.896 0.000 0.913 158 K CB 0.626 32.633 32.500 -0.822 0.000 1.055 158 K HN 0.533 nan 8.250 nan 0.000 0.461 159 H N 2.680 121.292 119.070 -0.764 0.000 2.690 159 H HA 0.302 4.857 4.556 -0.001 0.000 0.368 159 H C -0.860 174.162 175.328 -0.510 0.000 1.150 159 H CA -0.824 54.837 56.048 -0.645 0.000 1.174 159 H CB 2.084 31.235 29.762 -1.019 0.000 1.684 159 H HN 0.507 nan 8.280 nan 0.000 0.538 160 R N 3.521 123.920 120.500 -0.168 0.000 2.473 160 R HA 0.397 4.736 4.340 -0.001 0.000 0.303 160 R C -1.015 175.282 176.300 -0.004 0.000 1.002 160 R CA -0.462 55.587 56.100 -0.085 0.000 0.884 160 R CB 0.478 30.720 30.300 -0.096 0.000 1.173 160 R HN 0.657 nan 8.270 nan 0.000 0.464 161 I N -0.355 120.251 120.570 0.059 0.000 2.846 161 I HA 0.603 4.772 4.170 -0.001 0.000 0.307 161 I C -1.068 175.085 176.117 0.060 0.000 1.053 161 I CA -1.185 60.162 61.300 0.079 0.000 1.050 161 I CB 2.409 40.496 38.000 0.145 0.000 1.239 161 I HN 0.398 nan 8.210 nan 0.000 0.439 162 K N 4.750 125.177 120.400 0.046 0.000 2.292 162 K HA 0.728 5.048 4.320 -0.001 0.000 0.257 162 K C -1.361 175.262 176.600 0.039 0.000 0.940 162 K CA -0.559 55.750 56.287 0.037 0.000 0.811 162 K CB 2.422 34.936 32.500 0.024 0.000 1.120 162 K HN 0.529 nan 8.250 nan 0.000 0.428 163 L N 2.981 124.227 121.223 0.038 0.000 2.354 163 L HA 0.593 4.933 4.340 -0.001 0.000 0.264 163 L C -0.459 176.434 176.870 0.038 0.000 1.008 163 L CA -0.812 54.049 54.840 0.034 0.000 0.819 163 L CB 1.966 44.041 42.059 0.026 0.000 1.339 163 L HN 0.676 nan 8.230 nan 0.000 0.420 164 K N 0.105 120.528 120.400 0.038 0.000 2.466 164 K HA 0.823 5.143 4.320 -0.001 0.000 0.277 164 K C 0.127 176.759 176.600 0.054 0.000 1.039 164 K CA -0.381 55.933 56.287 0.045 0.000 0.904 164 K CB 1.407 33.931 32.500 0.041 0.000 1.506 164 K HN 0.634 nan 8.250 nan 0.000 0.441 165 G N 0.628 109.465 108.800 0.062 0.000 2.582 165 G HA2 -0.427 3.532 3.960 -0.001 0.000 0.288 165 G HA3 -0.427 3.532 3.960 -0.001 0.000 0.288 165 G C 0.354 175.330 174.900 0.126 0.000 1.247 165 G CA 0.936 46.089 45.100 0.089 0.000 0.972 165 G HN 0.844 nan 8.290 nan 0.000 0.557 166 Y N 2.308 122.612 120.300 0.006 0.000 2.181 166 Y HA -0.110 4.439 4.550 -0.001 0.000 0.288 166 Y C 2.946 178.846 175.900 0.001 0.000 1.146 166 Y CA 2.553 60.652 58.100 -0.000 0.000 1.164 166 Y CB -0.512 37.946 38.460 -0.003 0.000 0.982 166 Y HN 0.464 nan 8.280 nan 0.000 0.515 167 N N -0.397 118.281 118.700 -0.038 0.000 2.104 167 N HA -0.209 4.530 4.740 -0.001 0.000 0.190 167 N C 2.219 177.658 175.510 -0.119 0.000 1.024 167 N CA 1.491 54.461 53.050 -0.134 0.000 0.853 167 N CB -0.842 37.628 38.487 -0.029 0.000 1.008 167 N HN 0.412 nan 8.380 nan 0.000 0.424 168 S N 0.526 116.201 115.700 -0.041 0.000 2.370 168 S HA -0.050 4.420 4.470 -0.001 0.000 0.226 168 S C 1.881 176.462 174.600 -0.031 0.000 1.033 168 S CA 0.648 58.842 58.200 -0.010 0.000 1.011 168 S CB -0.127 63.093 63.200 0.033 0.000 0.852 168 S HN 0.122 nan 8.310 nan 0.000 0.457 169 I N 1.598 122.135 120.570 -0.055 0.000 2.179 169 I HA -0.095 4.075 4.170 -0.001 0.000 0.242 169 I C 2.492 178.544 176.117 -0.107 0.000 1.088 169 I CA 1.007 62.274 61.300 -0.056 0.000 1.357 169 I CB -1.685 36.300 38.000 -0.025 0.000 1.051 169 I HN 0.221 nan 8.210 nan 0.000 0.409 170 V N 0.683 120.436 119.914 -0.269 0.000 2.295 170 V HA -0.228 3.892 4.120 -0.001 0.000 0.246 170 V C 2.693 178.724 176.094 -0.105 0.000 1.049 170 V CA 1.377 63.510 62.300 -0.278 0.000 1.024 170 V CB -0.534 31.015 31.823 -0.457 0.000 0.648 170 V HN 0.194 nan 8.190 nan 0.000 0.447 171 V N -0.596 119.259 119.914 -0.098 0.000 2.427 171 V HA -0.286 3.834 4.120 -0.001 0.000 0.248 171 V C 2.416 178.507 176.094 -0.006 0.000 1.051 171 V CA 1.893 64.161 62.300 -0.053 0.000 1.048 171 V CB -0.669 31.120 31.823 -0.056 0.000 0.666 171 V HN 0.582 nan 8.190 nan 0.000 0.456 172 Q N -0.824 118.979 119.800 0.006 0.000 2.167 172 Q HA -0.239 4.100 4.340 -0.001 0.000 0.202 172 Q C 2.162 178.160 176.000 -0.003 0.000 0.970 172 Q CA 1.895 57.706 55.803 0.013 0.000 0.855 172 Q CB -0.256 28.493 28.738 0.018 0.000 0.911 172 Q HN 0.839 nan 8.270 nan 0.000 0.438 173 H N 0.735 119.751 119.070 -0.090 0.000 2.321 173 H HA -0.110 4.446 4.556 -0.001 0.000 0.300 173 H C 1.803 177.062 175.328 -0.116 0.000 1.087 173 H CA 1.579 57.556 56.048 -0.118 0.000 1.319 173 H CB 0.390 30.090 29.762 -0.104 0.000 1.379 173 H HN 0.092 nan 8.280 nan 0.000 0.501 174 E N 0.536 120.817 120.200 0.136 0.000 2.106 174 E HA -0.119 4.231 4.350 -0.001 0.000 0.192 174 E C 2.524 179.146 176.600 0.037 0.000 0.984 174 E CA 0.946 57.429 56.400 0.139 0.000 0.806 174 E CB -0.175 29.588 29.700 0.104 0.000 0.750 174 E HN 0.629 nan 8.360 nan 0.000 0.458 175 I N 1.491 122.060 120.570 -0.003 0.000 2.361 175 I HA -0.251 3.919 4.170 -0.001 0.000 0.251 175 I C 1.820 177.913 176.117 -0.040 0.000 1.133 175 I CA 0.984 62.281 61.300 -0.005 0.000 1.413 175 I CB -0.206 37.799 38.000 0.008 0.000 1.073 175 I HN -0.047 nan 8.210 nan 0.000 0.424 176 D N 0.120 120.447 120.400 -0.122 0.000 2.123 176 D HA -0.201 4.439 4.640 -0.001 0.000 0.196 176 D C 2.126 178.320 176.300 -0.176 0.000 0.992 176 D CA 1.249 55.134 54.000 -0.192 0.000 0.833 176 D CB -0.266 40.338 40.800 -0.327 0.000 0.954 176 D HN 0.359 nan 8.370 nan 0.000 0.455 177 H N 0.274 119.265 119.070 -0.132 0.000 2.387 177 H HA -0.068 4.488 4.556 -0.001 0.000 0.299 177 H C 2.172 177.459 175.328 -0.069 0.000 1.099 177 H CA 1.011 56.995 56.048 -0.107 0.000 1.315 177 H CB -0.246 29.462 29.762 -0.090 0.000 1.380 177 H HN 0.367 nan 8.280 nan 0.000 0.513 178 I N -1.799 118.812 120.570 0.069 0.000 3.444 178 I HA -0.008 4.161 4.170 -0.001 0.000 0.287 178 I C 0.662 176.789 176.117 0.016 0.000 1.302 178 I CA 0.815 62.135 61.300 0.034 0.000 1.368 178 I CB -0.024 37.992 38.000 0.027 0.000 1.048 178 I HN -0.082 nan 8.210 nan 0.000 0.487 179 N N 1.620 120.320 118.700 -0.000 0.000 2.187 179 N HA 0.169 4.909 4.740 -0.001 0.000 0.212 179 N C 1.135 176.631 175.510 -0.023 0.000 1.152 179 N CA 0.829 53.872 53.050 -0.012 0.000 0.872 179 N CB 1.104 39.578 38.487 -0.020 0.000 1.025 179 N HN 0.552 nan 8.380 nan 0.000 0.514 180 G N 1.377 110.166 108.800 -0.018 0.000 2.198 180 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.257 180 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.257 180 G C -0.186 174.675 174.900 -0.065 0.000 1.042 180 G CA -0.036 45.052 45.100 -0.021 0.000 0.791 180 G HN 0.299 nan 8.290 nan 0.000 0.502 181 I N 0.468 120.964 120.570 -0.122 0.000 2.474 181 I HA 0.554 4.723 4.170 -0.001 0.000 0.294 181 I C 0.389 176.302 176.117 -0.340 0.000 1.005 181 I CA -1.074 60.105 61.300 -0.201 0.000 1.113 181 I CB 1.560 39.447 38.000 -0.188 0.000 1.289 181 I HN -0.041 nan 8.210 nan 0.000 0.436 182 M N 4.819 124.156 119.600 -0.438 0.000 2.537 182 M HA 0.291 4.770 4.480 -0.001 0.000 0.324 182 M C 0.766 176.645 176.300 -0.702 0.000 1.187 182 M CA -0.682 54.221 55.300 -0.661 0.000 0.993 182 M CB 1.297 33.288 32.600 -1.015 0.000 1.666 182 M HN 0.662 nan 8.290 nan 0.000 0.461 183 F N 1.683 121.267 119.950 -0.610 0.000 2.154 183 F HA -0.276 4.251 4.527 -0.001 0.000 0.301 183 F C 1.801 177.464 175.800 -0.229 0.000 1.087 183 F CA 1.571 59.373 58.000 -0.331 0.000 1.274 183 F CB -1.311 37.646 39.000 -0.071 0.000 1.009 183 F HN 0.632 nan 8.300 nan 0.000 0.485 184 Y N 0.124 119.850 120.300 -0.956 0.000 2.497 184 Y HA 0.014 4.563 4.550 -0.001 0.000 0.292 184 Y C 1.431 177.157 175.900 -0.291 0.000 1.137 184 Y CA 0.363 58.077 58.100 -0.643 0.000 1.285 184 Y CB -1.838 36.165 38.460 -0.761 0.000 0.991 184 Y HN 0.066 nan 8.280 nan 0.000 0.556 185 D N 1.088 121.328 120.400 -0.267 0.000 2.263 185 D HA -0.111 4.529 4.640 -0.001 0.000 0.208 185 D C 1.393 177.644 176.300 -0.082 0.000 0.971 185 D CA 1.114 55.047 54.000 -0.111 0.000 0.867 185 D CB -0.194 40.499 40.800 -0.179 0.000 0.929 185 D HN 0.527 nan 8.370 nan 0.000 0.492 186 R N -0.270 120.177 120.500 -0.087 0.000 2.432 186 R HA 0.315 4.654 4.340 -0.001 0.000 0.260 186 R C 0.316 176.605 176.300 -0.019 0.000 0.935 186 R CA -0.166 55.901 56.100 -0.055 0.000 1.080 186 R CB 0.863 31.123 30.300 -0.067 0.000 1.155 186 R HN 0.127 nan 8.270 nan 0.000 0.531 187 I N 1.467 122.030 120.570 -0.011 0.000 2.440 187 I HA 0.056 4.225 4.170 -0.001 0.000 0.294 187 I C 0.192 176.291 176.117 -0.029 0.000 0.995 187 I CA -0.923 60.367 61.300 -0.017 0.000 1.306 187 I CB 1.000 38.983 38.000 -0.028 0.000 1.407 187 I HN -0.038 nan 8.210 nan 0.000 0.501 188 N N 4.870 123.551 118.700 -0.033 0.000 2.416 188 N HA -0.022 4.717 4.740 -0.001 0.000 0.265 188 N C 0.854 176.348 175.510 -0.026 0.000 1.195 188 N CA 0.426 53.464 53.050 -0.020 0.000 0.943 188 N CB 0.537 39.024 38.487 -0.000 0.000 1.115 188 N HN 0.527 nan 8.380 nan 0.000 0.481 189 E N 2.995 123.184 120.200 -0.019 0.000 2.065 189 E HA -0.299 4.050 4.350 -0.001 0.000 0.201 189 E C 1.083 177.677 176.600 -0.009 0.000 1.016 189 E CA 1.663 58.051 56.400 -0.019 0.000 0.818 189 E CB 0.104 29.795 29.700 -0.016 0.000 0.749 189 E HN 0.651 nan 8.360 nan 0.000 0.453 190 K N 0.178 120.578 120.400 -0.000 0.000 1.965 190 K HA -0.151 4.168 4.320 -0.001 0.000 0.218 190 K C 0.792 177.403 176.600 0.020 0.000 1.048 190 K CA 1.341 57.633 56.287 0.010 0.000 0.960 190 K CB -0.134 32.374 32.500 0.014 0.000 0.732 190 K HN -0.000 nan 8.250 nan 0.000 0.444 191 D N -0.180 120.236 120.400 0.026 0.000 2.446 191 D HA 0.122 4.762 4.640 -0.001 0.000 0.251 191 D C -1.972 174.343 176.300 0.025 0.000 1.137 191 D CA -2.469 51.561 54.000 0.050 0.000 0.890 191 D CB 1.382 42.223 40.800 0.068 0.000 1.071 191 D HN -0.093 nan 8.370 nan 0.000 0.528 192 P HA -0.106 nan 4.420 nan 0.000 0.223 192 P C 0.502 177.484 177.300 -0.529 0.000 1.144 192 P CA 0.754 63.715 63.100 -0.232 0.000 0.783 192 P CB 0.039 31.590 31.700 -0.249 0.000 0.771 193 F N -0.515 119.363 119.950 -0.119 0.000 2.668 193 F HA 0.420 4.947 4.527 -0.001 0.000 0.301 193 F C 1.326 177.215 175.800 0.149 0.000 1.106 193 F CA -0.809 57.064 58.000 -0.211 0.000 1.289 193 F CB -0.243 38.574 39.000 -0.305 0.000 1.006 193 F HN -0.164 nan 8.300 nan 0.000 0.535 194 A N 0.625 123.584 122.820 0.232 0.000 2.511 194 A HA 0.403 4.722 4.320 -0.001 0.000 0.242 194 A C 0.104 177.834 177.584 0.243 0.000 1.069 194 A CA 0.008 52.165 52.037 0.201 0.000 0.763 194 A CB 0.167 19.237 19.000 0.117 0.000 1.001 194 A HN 0.066 nan 8.150 nan 0.000 0.498 195 V N 3.599 123.619 119.914 0.178 0.000 2.239 195 V HA 0.451 4.571 4.120 -0.001 0.000 0.267 195 V C 0.935 177.065 176.094 0.060 0.000 1.056 195 V CA 0.023 62.387 62.300 0.105 0.000 0.830 195 V CB 0.020 31.893 31.823 0.084 0.000 1.090 195 V HN 1.159 nan 8.190 nan 0.000 0.459 196 K N 2.186 122.616 120.400 0.049 0.000 2.336 196 K HA 0.133 4.452 4.320 -0.001 0.000 0.262 196 K C 0.126 176.739 176.600 0.022 0.000 0.992 196 K CA -0.157 56.151 56.287 0.035 0.000 0.927 196 K CB 0.209 32.727 32.500 0.030 0.000 0.956 196 K HN 0.794 nan 8.250 nan 0.000 0.495 197 D N -0.400 120.013 120.400 0.022 0.000 2.455 197 D HA 0.370 5.010 4.640 -0.001 0.000 0.241 197 D C 1.307 177.617 176.300 0.017 0.000 1.138 197 D CA 2.005 56.016 54.000 0.019 0.000 0.877 197 D CB 0.308 41.120 40.800 0.020 0.000 1.187 197 D HN 1.023 nan 8.370 nan 0.000 0.451 198 G N 2.452 111.260 108.800 0.013 0.000 2.159 198 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.256 198 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.256 198 G C -0.032 174.874 174.900 0.009 0.000 0.977 198 G CA 0.278 45.388 45.100 0.016 0.000 0.652 198 G HN 0.583 nan 8.290 nan 0.000 0.531 199 L N 0.941 122.161 121.223 -0.005 0.000 2.272 199 L HA 0.842 5.181 4.340 -0.001 0.000 0.289 199 L C -0.064 176.775 176.870 -0.052 0.000 1.032 199 L CA -1.393 53.430 54.840 -0.029 0.000 0.810 199 L CB 1.328 43.364 42.059 -0.040 0.000 1.205 199 L HN 0.249 nan 8.230 nan 0.000 0.422 200 L N 6.641 127.834 121.223 -0.050 0.000 2.264 200 L HA 0.529 4.868 4.340 -0.001 0.000 0.289 200 L C -0.843 175.964 176.870 -0.105 0.000 1.044 200 L CA -0.013 54.794 54.840 -0.056 0.000 0.807 200 L CB 0.748 42.795 42.059 -0.021 0.000 1.192 200 L HN 0.430 nan 8.230 nan 0.000 0.425 201 I N 6.637 127.123 120.570 -0.141 0.000 2.315 201 I HA 0.265 4.434 4.170 -0.001 0.000 0.291 201 I C 0.330 176.393 176.117 -0.091 0.000 1.006 201 I CA -0.235 60.939 61.300 -0.209 0.000 1.265 201 I CB 0.896 38.713 38.000 -0.305 0.000 1.387 201 I HN 0.651 nan 8.210 nan 0.000 0.475 202 L N 0.000 121.190 121.223 -0.055 0.000 2.949 202 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 202 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 202 L CB 0.000 42.074 42.059 0.025 0.000 0.961 202 L HN 0.000 nan 8.230 nan 0.000 0.502