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 1ma1_1_A DATA FIRST_RESID 4 DATA SEQUENCE EKKFYELPEL PYPYDALEPH ISREQLTIHH QKHHQAYVDG ANALLRKLDE DATA SEQUENCE ARESDTDVDI KAALKELSFH VGGYVLHLFF WGNMGPADEC GGEPSGKLAE DATA SEQUENCE YIEKDFGSFE RFRKEFSQAA ISAEGSGWAV LTYCQRTDRL FIMQVEKHNV DATA SEQUENCE NVIPHFRILL VLDVWEHAYY IDYRNVRPDY VEAFWNIVNW KEVEKRFEDI DATA SEQUENCE L 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.568 176.600 -0.054 0.000 1.382 4 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 4 E CB 0.000 29.700 29.700 0.000 0.000 0.812 5 K N 1.160 121.522 120.400 -0.065 0.000 2.120 5 K HA 0.439 4.762 4.320 0.004 0.000 0.245 5 K C 0.063 176.498 176.600 -0.275 0.000 1.024 5 K CA -0.288 55.878 56.287 -0.202 0.000 0.906 5 K CB 0.779 33.139 32.500 -0.234 0.000 1.051 5 K HN 0.407 nan 8.250 nan 0.000 0.491 6 K N 0.503 120.579 120.400 -0.540 0.000 2.508 6 K HA 0.515 4.838 4.320 0.004 0.000 0.260 6 K C -1.450 174.691 176.600 -0.764 0.000 0.949 6 K CA -0.503 55.521 56.287 -0.439 0.000 0.834 6 K CB 1.038 33.387 32.500 -0.253 0.000 1.365 6 K HN 0.301 nan 8.250 nan 0.000 0.437 7 F N 0.687 120.525 119.950 -0.186 0.000 2.675 7 F HA 0.436 4.965 4.527 0.003 0.000 0.324 7 F C -0.717 174.914 175.800 -0.281 0.000 1.106 7 F CA -0.698 57.166 58.000 -0.227 0.000 0.970 7 F CB 0.880 39.824 39.000 -0.093 0.000 1.385 7 F HN 0.344 nan 8.300 nan 0.000 0.489 8 Y N 0.952 121.306 120.300 0.090 0.000 2.304 8 Y HA 0.436 4.988 4.550 0.003 0.000 0.327 8 Y C -0.093 175.801 175.900 -0.011 0.000 1.209 8 Y CA -0.324 57.709 58.100 -0.112 0.000 1.299 8 Y CB 0.683 38.950 38.460 -0.321 0.000 1.249 8 Y HN 0.390 nan 8.280 nan 0.000 0.519 9 E N 1.577 121.898 120.200 0.202 0.000 2.317 9 E HA 0.318 4.671 4.350 0.004 0.000 0.270 9 E C -1.603 175.113 176.600 0.192 0.000 0.885 9 E CA -1.387 55.105 56.400 0.154 0.000 0.760 9 E CB 2.384 32.148 29.700 0.108 0.000 1.227 9 E HN 0.370 nan 8.360 nan 0.000 0.434 10 L N 4.807 126.061 121.223 0.052 0.000 2.562 10 L HA 0.138 4.481 4.340 0.004 0.000 0.271 10 L C -2.105 174.784 176.870 0.031 0.000 1.167 10 L CA -0.812 53.986 54.840 -0.071 0.000 0.917 10 L CB -0.047 41.895 42.059 -0.194 0.000 1.187 10 L HN 0.330 nan 8.230 nan 0.000 0.482 11 P HA 0.102 nan 4.420 nan 0.000 0.275 11 P C -0.859 176.526 177.300 0.142 0.000 1.228 11 P CA -0.405 62.774 63.100 0.131 0.000 0.786 11 P CB 0.605 32.409 31.700 0.172 0.000 0.927 12 E N 1.308 121.529 120.200 0.034 0.000 2.404 12 E HA 0.092 4.444 4.350 0.004 0.000 0.261 12 E C 0.111 176.552 176.600 -0.265 0.000 1.074 12 E CA -0.587 55.768 56.400 -0.075 0.000 0.917 12 E CB 0.319 29.959 29.700 -0.100 0.000 0.965 12 E HN 0.305 nan 8.360 nan 0.000 0.433 13 L N 3.213 124.090 121.223 -0.578 0.000 2.461 13 L HA 0.045 4.388 4.340 0.004 0.000 0.272 13 L C -1.422 175.039 176.870 -0.681 0.000 1.197 13 L CA -1.078 53.273 54.840 -0.815 0.000 0.836 13 L CB -0.192 41.219 42.059 -1.080 0.000 1.105 13 L HN 0.399 nan 8.230 nan 0.000 0.477 14 P HA -0.014 nan 4.420 nan 0.000 0.239 14 P C -1.658 175.381 177.300 -0.434 0.000 1.184 14 P CA 0.796 63.551 63.100 -0.574 0.000 0.760 14 P CB -0.029 31.382 31.700 -0.481 0.000 0.884 15 Y N -5.057 115.117 120.300 -0.211 0.000 2.687 15 Y HA 0.494 5.046 4.550 0.004 0.000 0.338 15 Y C -3.234 172.494 175.900 -0.285 0.000 1.189 15 Y CA -3.995 53.990 58.100 -0.192 0.000 1.097 15 Y CB -0.642 37.737 38.460 -0.136 0.000 1.342 15 Y HN -0.357 nan 8.280 nan 0.000 0.461 16 P HA 0.090 nan 4.420 nan 0.000 0.272 16 P C 0.023 177.299 177.300 -0.039 0.000 1.230 16 P CA 0.064 63.105 63.100 -0.098 0.000 0.788 16 P CB 0.997 32.681 31.700 -0.028 0.000 0.949 17 Y N 0.817 121.140 120.300 0.038 0.000 2.569 17 Y HA -0.144 4.408 4.550 0.004 0.000 0.293 17 Y C 1.784 177.706 175.900 0.036 0.000 1.144 17 Y CA 1.654 59.773 58.100 0.031 0.000 1.321 17 Y CB -0.674 37.795 38.460 0.015 0.000 0.982 17 Y HN 0.407 nan 8.280 nan 0.000 0.558 18 D N -1.939 118.544 120.400 0.139 0.000 2.440 18 D HA 0.180 4.822 4.640 0.004 0.000 0.216 18 D C 1.631 177.942 176.300 0.018 0.000 1.150 18 D CA 0.525 54.574 54.000 0.082 0.000 0.832 18 D CB -0.401 40.439 40.800 0.066 0.000 0.992 18 D HN 0.117 nan 8.370 nan 0.000 0.502 19 A N 0.412 123.218 122.820 -0.023 0.000 2.121 19 A HA 0.060 4.383 4.320 0.004 0.000 0.218 19 A C 1.917 179.398 177.584 -0.172 0.000 1.154 19 A CA 0.650 52.612 52.037 -0.124 0.000 0.679 19 A CB -0.390 18.477 19.000 -0.221 0.000 0.795 19 A HN 0.363 nan 8.150 nan 0.000 0.458 20 L N -0.648 120.507 121.223 -0.113 0.000 2.766 20 L HA 0.177 4.519 4.340 0.004 0.000 0.242 20 L C -0.033 176.880 176.870 0.072 0.000 1.136 20 L CA -0.322 54.484 54.840 -0.057 0.000 0.933 20 L CB 0.021 42.044 42.059 -0.059 0.000 1.241 20 L HN 0.320 nan 8.230 nan 0.000 0.522 21 E N 2.522 122.737 120.200 0.025 0.000 2.404 21 E HA 0.018 4.371 4.350 0.004 0.000 0.261 21 E C -1.480 175.035 176.600 -0.142 0.000 1.074 21 E CA -1.203 55.186 56.400 -0.019 0.000 0.917 21 E CB 0.655 30.347 29.700 -0.015 0.000 0.965 21 E HN 0.004 nan 8.360 nan 0.000 0.433 22 P HA -0.017 nan 4.420 nan 0.000 0.257 22 P C 0.313 177.531 177.300 -0.136 0.000 1.281 22 P CA 0.656 63.622 63.100 -0.224 0.000 0.826 22 P CB 0.348 31.910 31.700 -0.229 0.000 1.237 23 H N 0.331 119.477 119.070 0.127 0.000 2.343 23 H HA 0.202 4.761 4.556 0.004 0.000 0.303 23 H C 1.053 176.576 175.328 0.325 0.000 1.068 23 H CA 0.716 56.889 56.048 0.209 0.000 1.359 23 H CB 0.238 30.072 29.762 0.120 0.000 1.402 23 H HN 0.192 nan 8.280 nan 0.000 0.515 24 I N 2.133 122.932 120.570 0.383 0.000 2.389 24 I HA 0.080 4.252 4.170 0.004 0.000 0.288 24 I C 0.352 176.617 176.117 0.247 0.000 0.999 24 I CA -0.658 60.877 61.300 0.390 0.000 1.129 24 I CB 1.848 40.112 38.000 0.441 0.000 1.288 24 I HN 0.083 nan 8.210 nan 0.000 0.444 25 S N 6.213 122.039 115.700 0.210 0.000 2.600 25 S HA 0.224 4.697 4.470 0.004 0.000 0.265 25 S C 1.251 175.939 174.600 0.147 0.000 1.325 25 S CA -0.368 57.909 58.200 0.129 0.000 1.002 25 S CB 1.438 64.686 63.200 0.081 0.000 0.921 25 S HN 0.772 nan 8.310 nan 0.000 0.554 26 R N 0.689 121.254 120.500 0.110 0.000 2.091 26 R HA -0.150 4.192 4.340 0.004 0.000 0.238 26 R C 2.187 178.539 176.300 0.086 0.000 1.136 26 R CA 1.942 58.114 56.100 0.120 0.000 0.959 26 R CB -0.588 29.768 30.300 0.094 0.000 0.856 26 R HN 0.957 nan 8.270 nan 0.000 0.437 27 E N 0.050 120.289 120.200 0.066 0.000 2.031 27 E HA -0.276 4.077 4.350 0.004 0.000 0.193 27 E C 1.973 178.627 176.600 0.089 0.000 0.994 27 E CA 1.522 57.949 56.400 0.045 0.000 0.800 27 E CB -0.000 29.725 29.700 0.042 0.000 0.752 27 E HN 0.219 nan 8.360 nan 0.000 0.447 28 Q N 0.939 120.828 119.800 0.147 0.000 2.077 28 Q HA -0.161 4.182 4.340 0.004 0.000 0.206 28 Q C 2.138 178.323 176.000 0.308 0.000 0.989 28 Q CA 1.527 57.467 55.803 0.229 0.000 0.853 28 Q CB -0.457 28.452 28.738 0.286 0.000 0.907 28 Q HN 0.393 nan 8.270 nan 0.000 0.418 29 L N -0.608 120.793 121.223 0.296 0.000 2.093 29 L HA -0.156 4.186 4.340 0.004 0.000 0.208 29 L C 1.897 178.894 176.870 0.212 0.000 1.085 29 L CA 1.720 56.765 54.840 0.341 0.000 0.755 29 L CB -0.421 41.831 42.059 0.323 0.000 0.904 29 L HN 0.344 nan 8.230 nan 0.000 0.435 30 T N 0.014 114.559 114.554 -0.015 0.000 2.737 30 T HA -0.216 4.136 4.350 0.004 0.000 0.265 30 T C 1.795 176.414 174.700 -0.136 0.000 1.038 30 T CA 1.746 63.596 62.100 -0.416 0.000 1.144 30 T CB -0.142 68.415 68.868 -0.518 0.000 0.866 30 T HN 0.386 nan 8.240 nan 0.000 0.434 31 I N -0.081 120.494 120.570 0.010 0.000 2.500 31 I HA -0.121 4.051 4.170 0.004 0.000 0.252 31 I C 2.396 178.629 176.117 0.194 0.000 1.142 31 I CA 1.294 62.620 61.300 0.044 0.000 1.451 31 I CB -0.192 37.833 38.000 0.042 0.000 1.093 31 I HN 0.385 nan 8.210 nan 0.000 0.430 32 H N -0.098 119.125 119.070 0.255 0.000 2.319 32 H HA -0.298 4.260 4.556 0.004 0.000 0.299 32 H C 2.347 177.948 175.328 0.456 0.000 1.092 32 H CA 2.157 58.454 56.048 0.415 0.000 1.302 32 H CB -0.159 29.979 29.762 0.627 0.000 1.373 32 H HN 0.475 nan 8.280 nan 0.000 0.497 33 H N -0.047 119.250 119.070 0.380 0.000 2.333 33 H HA -0.069 4.489 4.556 0.004 0.000 0.302 33 H C 1.790 177.211 175.328 0.156 0.000 1.075 33 H CA 1.495 57.689 56.048 0.242 0.000 1.348 33 H CB 0.376 30.122 29.762 -0.028 0.000 1.393 33 H HN 0.547 nan 8.280 nan 0.000 0.509 34 Q N -0.510 119.262 119.800 -0.046 0.000 2.376 34 Q HA -0.000 4.342 4.340 0.004 0.000 0.206 34 Q C 1.847 177.734 176.000 -0.188 0.000 0.921 34 Q CA 0.206 55.891 55.803 -0.198 0.000 0.911 34 Q CB 0.663 29.314 28.738 -0.144 0.000 1.032 34 Q HN 0.268 nan 8.270 nan 0.000 0.510 35 K N -0.180 120.109 120.400 -0.185 0.000 2.161 35 K HA 0.076 4.398 4.320 0.004 0.000 0.205 35 K C 1.894 178.249 176.600 -0.408 0.000 1.035 35 K CA 0.886 56.980 56.287 -0.321 0.000 0.970 35 K CB -0.232 32.002 32.500 -0.442 0.000 0.866 35 K HN 0.227 nan 8.250 nan 0.000 0.461 36 H N 0.002 118.961 119.070 -0.185 0.000 2.317 36 H HA -0.018 4.541 4.556 0.004 0.000 0.304 36 H C 2.202 177.238 175.328 -0.486 0.000 1.067 36 H CA 1.360 57.182 56.048 -0.377 0.000 1.352 36 H CB -0.379 29.079 29.762 -0.507 0.000 1.398 36 H HN 0.424 nan 8.280 nan 0.000 0.510 37 H N 0.618 119.563 119.070 -0.208 0.000 2.352 37 H HA -0.193 4.365 4.556 0.004 0.000 0.299 37 H C 2.452 177.675 175.328 -0.175 0.000 1.097 37 H CA 1.376 57.304 56.048 -0.200 0.000 1.311 37 H CB 0.443 30.275 29.762 0.117 0.000 1.377 37 H HN 0.167 nan 8.280 nan 0.000 0.504 38 Q N 0.807 120.527 119.800 -0.134 0.000 2.096 38 Q HA -0.123 4.219 4.340 0.004 0.000 0.204 38 Q C 2.303 178.186 176.000 -0.195 0.000 0.982 38 Q CA 1.752 57.443 55.803 -0.188 0.000 0.850 38 Q CB -0.472 28.143 28.738 -0.206 0.000 0.901 38 Q HN 0.544 nan 8.270 nan 0.000 0.422 39 A N -0.786 121.846 122.820 -0.313 0.000 1.972 39 A HA -0.172 4.151 4.320 0.004 0.000 0.219 39 A C 1.663 179.066 177.584 -0.303 0.000 1.169 39 A CA 1.524 53.365 52.037 -0.327 0.000 0.635 39 A CB -0.835 17.936 19.000 -0.381 0.000 0.810 39 A HN 0.541 nan 8.150 nan 0.000 0.446 40 Y N -0.410 119.912 120.300 0.036 0.000 2.220 40 Y HA -0.068 4.484 4.550 0.003 0.000 0.291 40 Y C 2.563 178.430 175.900 -0.055 0.000 1.129 40 Y CA 0.453 58.581 58.100 0.047 0.000 1.161 40 Y CB -1.153 37.324 38.460 0.030 0.000 0.997 40 Y HN 0.063 nan 8.280 nan 0.000 0.522 41 V N 0.685 120.662 119.914 0.104 0.000 2.250 41 V HA -0.338 3.785 4.120 0.004 0.000 0.250 41 V C 1.946 178.025 176.094 -0.024 0.000 1.060 41 V CA 2.361 64.680 62.300 0.032 0.000 1.030 41 V CB -0.603 31.246 31.823 0.043 0.000 0.643 41 V HN 0.368 nan 8.190 nan 0.000 0.445 42 D N 0.277 120.628 120.400 -0.082 0.000 2.144 42 D HA -0.082 4.561 4.640 0.004 0.000 0.200 42 D C 2.189 178.395 176.300 -0.156 0.000 0.978 42 D CA 1.528 55.468 54.000 -0.099 0.000 0.833 42 D CB -0.648 40.087 40.800 -0.109 0.000 0.961 42 D HN 0.487 nan 8.370 nan 0.000 0.470 43 G N 1.240 109.827 108.800 -0.356 0.000 2.459 43 G HA2 -0.239 3.724 3.960 0.004 0.000 0.217 43 G HA3 -0.239 3.724 3.960 0.004 0.000 0.217 43 G C 1.765 176.483 174.900 -0.303 0.000 1.183 43 G CA 1.555 46.197 45.100 -0.764 0.000 0.776 43 G HN 0.400 nan 8.290 nan 0.000 0.552 44 A N 0.958 123.697 122.820 -0.135 0.000 1.902 44 A HA -0.095 4.228 4.320 0.004 0.000 0.217 44 A C 2.305 180.017 177.584 0.213 0.000 1.181 44 A CA 1.962 54.067 52.037 0.114 0.000 0.623 44 A CB -0.434 18.551 19.000 -0.025 0.000 0.818 44 A HN 0.361 nan 8.150 nan 0.000 0.443 45 N N 0.368 119.181 118.700 0.188 0.000 2.142 45 N HA -0.067 4.676 4.740 0.004 0.000 0.186 45 N C 1.914 177.510 175.510 0.145 0.000 1.023 45 N CA 1.477 54.673 53.050 0.244 0.000 0.852 45 N CB -0.605 37.952 38.487 0.117 0.000 0.998 45 N HN 0.446 nan 8.380 nan 0.000 0.424 46 A N 0.922 123.775 122.820 0.055 0.000 1.940 46 A HA -0.120 4.202 4.320 0.004 0.000 0.219 46 A C 2.202 179.844 177.584 0.097 0.000 1.176 46 A CA 1.076 53.139 52.037 0.043 0.000 0.631 46 A CB -0.607 18.404 19.000 0.018 0.000 0.814 46 A HN 0.239 nan 8.150 nan 0.000 0.446 47 L N -0.471 120.831 121.223 0.132 0.000 2.095 47 L HA 0.036 4.378 4.340 0.004 0.000 0.204 47 L C 2.249 179.213 176.870 0.157 0.000 1.080 47 L CA 1.338 56.269 54.840 0.152 0.000 0.759 47 L CB -0.478 41.697 42.059 0.194 0.000 0.914 47 L HN 0.390 nan 8.230 nan 0.000 0.439 48 L N -0.766 120.575 121.223 0.198 0.000 2.012 48 L HA -0.243 4.099 4.340 0.004 0.000 0.210 48 L C 2.775 179.766 176.870 0.202 0.000 1.073 48 L CA 1.458 56.414 54.840 0.193 0.000 0.748 48 L CB -0.545 41.653 42.059 0.231 0.000 0.891 48 L HN 0.251 nan 8.230 nan 0.000 0.431 49 R N -0.045 120.605 120.500 0.249 0.000 2.081 49 R HA -0.191 4.152 4.340 0.004 0.000 0.235 49 R C 2.342 178.712 176.300 0.116 0.000 1.131 49 R CA 1.295 57.512 56.100 0.195 0.000 0.960 49 R CB -0.267 30.105 30.300 0.120 0.000 0.856 49 R HN 0.298 nan 8.270 nan 0.000 0.436 50 K N 1.207 121.667 120.400 0.100 0.000 2.032 50 K HA -0.161 4.162 4.320 0.004 0.000 0.209 50 K C 2.032 178.675 176.600 0.072 0.000 1.048 50 K CA 1.371 57.705 56.287 0.077 0.000 0.927 50 K CB -0.087 32.460 32.500 0.079 0.000 0.712 50 K HN 0.139 nan 8.250 nan 0.000 0.441 51 L N 0.773 122.045 121.223 0.080 0.000 2.093 51 L HA -0.176 4.167 4.340 0.004 0.000 0.208 51 L C 2.106 179.009 176.870 0.054 0.000 1.085 51 L CA 0.966 55.845 54.840 0.065 0.000 0.755 51 L CB -0.473 41.626 42.059 0.067 0.000 0.904 51 L HN 0.250 nan 8.230 nan 0.000 0.435 52 D N 0.193 120.631 120.400 0.063 0.000 2.097 52 D HA -0.207 4.436 4.640 0.004 0.000 0.195 52 D C 2.046 178.375 176.300 0.049 0.000 0.989 52 D CA 1.198 55.230 54.000 0.053 0.000 0.827 52 D CB 0.001 40.847 40.800 0.076 0.000 0.966 52 D HN 0.336 nan 8.370 nan 0.000 0.456 53 E N 0.313 120.547 120.200 0.055 0.000 2.058 53 E HA -0.171 4.182 4.350 0.004 0.000 0.194 53 E C 2.041 178.662 176.600 0.035 0.000 0.997 53 E CA 1.078 57.504 56.400 0.044 0.000 0.801 53 E CB -0.016 29.710 29.700 0.043 0.000 0.746 53 E HN 0.184 nan 8.360 nan 0.000 0.450 54 A N 0.794 123.636 122.820 0.037 0.000 1.972 54 A HA -0.173 4.150 4.320 0.004 0.000 0.219 54 A C 2.010 179.610 177.584 0.026 0.000 1.169 54 A CA 1.258 53.313 52.037 0.031 0.000 0.635 54 A CB -0.289 18.731 19.000 0.034 0.000 0.810 54 A HN 0.094 nan 8.150 nan 0.000 0.446 55 R N -0.343 120.174 120.500 0.027 0.000 2.090 55 R HA -0.063 4.279 4.340 0.004 0.000 0.228 55 R C 2.030 178.341 176.300 0.018 0.000 1.110 55 R CA 1.474 57.586 56.100 0.021 0.000 0.973 55 R CB -0.219 30.092 30.300 0.019 0.000 0.869 55 R HN 0.683 nan 8.270 nan 0.000 0.440 56 E N 0.166 120.379 120.200 0.021 0.000 2.152 56 E HA -0.110 4.242 4.350 0.004 0.000 0.192 56 E C 1.543 178.153 176.600 0.017 0.000 0.983 56 E CA 1.478 57.889 56.400 0.018 0.000 0.818 56 E CB 0.073 29.786 29.700 0.022 0.000 0.758 56 E HN 0.276 nan 8.360 nan 0.000 0.467 57 S N 0.519 116.230 115.700 0.018 0.000 2.605 57 S HA 0.014 4.486 4.470 0.004 0.000 0.217 57 S C 0.394 175.003 174.600 0.015 0.000 0.958 57 S CA 0.275 58.485 58.200 0.016 0.000 0.919 57 S CB 0.116 63.326 63.200 0.017 0.000 0.780 57 S HN 0.174 nan 8.310 nan 0.000 0.507 58 D N 1.769 122.179 120.400 0.016 0.000 2.702 58 D HA -0.162 4.480 4.640 0.004 0.000 0.233 58 D C 0.199 176.508 176.300 0.015 0.000 1.164 58 D CA 1.384 55.393 54.000 0.015 0.000 0.638 58 D CB -1.503 39.304 40.800 0.012 0.000 1.041 58 D HN 0.752 nan 8.370 nan 0.000 0.422 59 T N -3.012 111.553 114.554 0.017 0.000 2.948 59 T HA 0.616 4.969 4.350 0.004 0.000 0.285 59 T C 0.003 174.714 174.700 0.020 0.000 1.019 59 T CA -1.094 61.016 62.100 0.018 0.000 1.013 59 T CB 1.522 70.400 68.868 0.018 0.000 1.117 59 T HN -0.061 nan 8.240 nan 0.000 0.533 60 D N 0.719 121.130 120.400 0.019 0.000 2.304 60 D HA 0.485 5.127 4.640 0.004 0.000 0.247 60 D C 0.253 176.568 176.300 0.024 0.000 1.089 60 D CA -0.340 53.672 54.000 0.020 0.000 0.910 60 D CB 1.281 42.092 40.800 0.018 0.000 1.199 60 D HN 0.699 nan 8.370 nan 0.000 0.426 61 V N -1.586 118.344 119.914 0.027 0.000 3.001 61 V HA 0.462 4.585 4.120 0.004 0.000 0.314 61 V C -0.310 175.802 176.094 0.030 0.000 1.099 61 V CA -1.129 61.190 62.300 0.031 0.000 0.989 61 V CB 2.130 33.976 31.823 0.038 0.000 1.040 61 V HN 0.290 nan 8.190 nan 0.000 0.434 62 D N 1.889 122.308 120.400 0.032 0.000 2.398 62 D HA 0.173 4.815 4.640 0.004 0.000 0.250 62 D C 1.155 177.477 176.300 0.037 0.000 1.287 62 D CA 0.166 54.185 54.000 0.031 0.000 0.992 62 D CB 0.461 41.279 40.800 0.029 0.000 1.071 62 D HN 0.728 nan 8.370 nan 0.000 0.514 63 I N 0.991 121.583 120.570 0.036 0.000 2.876 63 I HA -0.005 4.167 4.170 0.004 0.000 0.264 63 I C 2.043 178.186 176.117 0.043 0.000 1.204 63 I CA 0.165 61.490 61.300 0.042 0.000 1.485 63 I CB 0.008 38.031 38.000 0.038 0.000 1.103 63 I HN 0.108 nan 8.210 nan 0.000 0.446 64 K N 2.115 122.536 120.400 0.035 0.000 1.991 64 K HA -0.190 4.132 4.320 0.004 0.000 0.212 64 K C 2.281 178.904 176.600 0.038 0.000 1.049 64 K CA 1.982 58.289 56.287 0.033 0.000 0.932 64 K CB -0.311 32.203 32.500 0.025 0.000 0.717 64 K HN 0.451 nan 8.250 nan 0.000 0.441 65 A N 0.989 123.831 122.820 0.037 0.000 1.883 65 A HA -0.133 4.189 4.320 0.004 0.000 0.217 65 A C 2.364 179.984 177.584 0.061 0.000 1.186 65 A CA 2.088 54.150 52.037 0.041 0.000 0.624 65 A CB -0.985 18.037 19.000 0.037 0.000 0.822 65 A HN 0.546 nan 8.150 nan 0.000 0.444 66 A N -0.202 122.658 122.820 0.067 0.000 1.883 66 A HA -0.085 4.237 4.320 0.004 0.000 0.217 66 A C 2.171 179.815 177.584 0.101 0.000 1.186 66 A CA 1.641 53.731 52.037 0.088 0.000 0.624 66 A CB -0.656 18.391 19.000 0.079 0.000 0.822 66 A HN 0.487 nan 8.150 nan 0.000 0.444 67 L N -1.085 120.188 121.223 0.084 0.000 2.156 67 L HA -0.138 4.205 4.340 0.004 0.000 0.208 67 L C 2.526 179.453 176.870 0.096 0.000 1.095 67 L CA 1.312 56.205 54.840 0.089 0.000 0.770 67 L CB -0.499 41.602 42.059 0.070 0.000 0.914 67 L HN 0.377 nan 8.230 nan 0.000 0.439 68 K N 0.311 120.760 120.400 0.081 0.000 2.026 68 K HA -0.237 4.085 4.320 0.004 0.000 0.208 68 K C 2.046 178.714 176.600 0.115 0.000 1.048 68 K CA 1.590 57.925 56.287 0.080 0.000 0.929 68 K CB -0.089 32.439 32.500 0.046 0.000 0.713 68 K HN 0.272 nan 8.250 nan 0.000 0.439 69 E N 0.884 121.155 120.200 0.117 0.000 2.077 69 E HA -0.198 4.155 4.350 0.004 0.000 0.193 69 E C 2.040 178.791 176.600 0.252 0.000 0.989 69 E CA 0.673 57.172 56.400 0.165 0.000 0.800 69 E CB 0.045 29.851 29.700 0.177 0.000 0.746 69 E HN 0.091 nan 8.360 nan 0.000 0.452 70 L N 0.882 122.237 121.223 0.219 0.000 2.046 70 L HA -0.182 4.161 4.340 0.004 0.000 0.208 70 L C 2.419 179.405 176.870 0.194 0.000 1.077 70 L CA 2.338 57.313 54.840 0.225 0.000 0.747 70 L CB -0.627 41.536 42.059 0.174 0.000 0.896 70 L HN 0.212 nan 8.230 nan 0.000 0.432 71 S N -1.352 114.448 115.700 0.167 0.000 2.402 71 S HA -0.231 4.241 4.470 0.004 0.000 0.229 71 S C 2.048 176.738 174.600 0.150 0.000 1.021 71 S CA 1.064 59.346 58.200 0.136 0.000 0.974 71 S CB -1.246 62.026 63.200 0.119 0.000 0.800 71 S HN 0.472 nan 8.310 nan 0.000 0.484 72 F N 2.575 122.548 119.950 0.039 0.000 2.075 72 F HA -0.023 4.507 4.527 0.005 0.000 0.297 72 F C 2.262 178.074 175.800 0.020 0.000 1.113 72 F CA 1.880 59.895 58.000 0.024 0.000 1.218 72 F CB -0.795 38.161 39.000 -0.074 0.000 0.984 72 F HN 0.261 nan 8.300 nan 0.000 0.472 73 H N -1.387 117.710 119.070 0.046 0.000 2.403 73 H HA -0.048 4.511 4.556 0.003 0.000 0.298 73 H C 2.272 177.505 175.328 -0.158 0.000 1.059 73 H CA 1.382 57.392 56.048 -0.062 0.000 1.363 73 H CB -0.091 29.781 29.762 0.183 0.000 1.410 73 H HN 0.156 nan 8.280 nan 0.000 0.528 74 V N 0.056 119.982 119.914 0.020 0.000 2.453 74 V HA -0.147 3.975 4.120 0.004 0.000 0.247 74 V C 2.596 178.644 176.094 -0.077 0.000 1.048 74 V CA 1.694 63.951 62.300 -0.072 0.000 1.049 74 V CB -0.852 30.987 31.823 0.027 0.000 0.672 74 V HN 0.626 nan 8.190 nan 0.000 0.457 75 G N 0.430 109.157 108.800 -0.123 0.000 2.446 75 G HA2 -0.197 3.766 3.960 0.004 0.000 0.217 75 G HA3 -0.197 3.766 3.960 0.004 0.000 0.217 75 G C 1.668 176.262 174.900 -0.511 0.000 1.168 75 G CA 1.042 46.012 45.100 -0.217 0.000 0.771 75 G HN 0.563 nan 8.290 nan 0.000 0.551 76 G N 0.079 108.320 108.800 -0.930 0.000 2.529 76 G HA2 -0.353 3.609 3.960 0.004 0.000 0.219 76 G HA3 -0.353 3.609 3.960 0.004 0.000 0.219 76 G C 1.654 176.208 174.900 -0.577 0.000 1.177 76 G CA 1.352 45.438 45.100 -1.691 0.000 0.773 76 G HN 0.478 nan 8.290 nan 0.000 0.573 77 Y N 1.113 121.222 120.300 -0.318 0.000 2.097 77 Y HA -0.157 4.396 4.550 0.004 0.000 0.282 77 Y C 2.887 178.781 175.900 -0.011 0.000 1.152 77 Y CA 2.021 60.100 58.100 -0.035 0.000 1.136 77 Y CB -0.425 37.913 38.460 -0.204 0.000 0.975 77 Y HN 0.045 nan 8.280 nan 0.000 0.498 78 V N 0.577 120.463 119.914 -0.047 0.000 2.295 78 V HA -0.319 3.803 4.120 0.004 0.000 0.246 78 V C 2.476 178.474 176.094 -0.159 0.000 1.049 78 V CA 2.084 64.369 62.300 -0.024 0.000 1.024 78 V CB -0.799 31.047 31.823 0.038 0.000 0.648 78 V HN 0.462 nan 8.190 nan 0.000 0.447 79 L N -0.897 120.045 121.223 -0.469 0.000 2.046 79 L HA -0.191 4.151 4.340 0.004 0.000 0.208 79 L C 2.555 179.016 176.870 -0.681 0.000 1.077 79 L CA 1.712 56.052 54.840 -0.834 0.000 0.747 79 L CB -0.735 40.255 42.059 -1.782 0.000 0.896 79 L HN 0.398 nan 8.230 nan 0.000 0.432 80 H N -1.014 117.680 119.070 -0.626 0.000 2.389 80 H HA -0.178 4.380 4.556 0.004 0.000 0.299 80 H C 1.884 176.777 175.328 -0.725 0.000 1.081 80 H CA 1.384 56.982 56.048 -0.750 0.000 1.345 80 H CB -0.025 29.045 29.762 -1.153 0.000 1.393 80 H HN 0.088 nan 8.280 nan 0.000 0.520 81 L N -0.338 120.719 121.223 -0.276 0.000 1.989 81 L HA -0.174 4.169 4.340 0.004 0.000 0.211 81 L C 1.536 178.381 176.870 -0.042 0.000 1.071 81 L CA 1.673 56.477 54.840 -0.060 0.000 0.749 81 L CB -0.665 41.304 42.059 -0.150 0.000 0.890 81 L HN 0.136 nan 8.230 nan 0.000 0.431 82 F N -1.726 118.148 119.950 -0.127 0.000 2.293 82 F HA -0.152 4.377 4.527 0.004 0.000 0.300 82 F C 2.182 177.995 175.800 0.022 0.000 1.086 82 F CA 1.197 59.173 58.000 -0.039 0.000 1.375 82 F CB -0.765 38.204 39.000 -0.052 0.000 1.045 82 F HN 0.145 nan 8.300 nan 0.000 0.516 83 F N -0.283 119.619 119.950 -0.080 0.000 2.051 83 F HA -0.199 4.331 4.527 0.005 0.000 0.296 83 F C 1.975 177.791 175.800 0.025 0.000 1.122 83 F CA 1.403 59.341 58.000 -0.104 0.000 1.201 83 F CB -1.097 37.690 39.000 -0.356 0.000 0.978 83 F HN -0.017 nan 8.300 nan 0.000 0.472 84 W N 0.202 121.527 121.300 0.043 0.000 2.325 84 W HA -0.124 4.538 4.660 0.004 0.000 0.299 84 W C 2.623 179.100 176.519 -0.071 0.000 1.215 84 W CA 0.622 57.917 57.345 -0.084 0.000 1.244 84 W CB -1.120 28.299 29.460 -0.070 0.000 1.140 84 W HN 0.183 nan 8.180 nan 0.000 0.523 85 G N 0.576 109.464 108.800 0.147 0.000 2.448 85 G HA2 -0.227 3.735 3.960 0.004 0.000 0.218 85 G HA3 -0.227 3.735 3.960 0.004 0.000 0.218 85 G C 0.972 175.902 174.900 0.050 0.000 1.135 85 G CA 0.918 46.048 45.100 0.050 0.000 0.784 85 G HN 0.486 nan 8.290 nan 0.000 0.543 86 N N -0.605 118.129 118.700 0.056 0.000 2.376 86 N HA 0.269 5.011 4.740 0.004 0.000 0.249 86 N C 0.051 175.509 175.510 -0.086 0.000 1.140 86 N CA -0.185 52.864 53.050 -0.002 0.000 0.870 86 N CB 0.198 38.711 38.487 0.043 0.000 1.124 86 N HN 0.218 nan 8.380 nan 0.000 0.505 87 M N 0.041 119.624 119.600 -0.028 0.000 2.716 87 M HA 0.616 5.098 4.480 0.004 0.000 0.307 87 M C -0.078 176.223 176.300 0.003 0.000 1.223 87 M CA -0.793 54.449 55.300 -0.097 0.000 0.871 87 M CB 2.596 35.135 32.600 -0.102 0.000 1.739 87 M HN 0.151 nan 8.290 nan 0.000 0.475 88 G N 0.392 109.083 108.800 -0.182 0.000 2.548 88 G HA2 0.590 4.552 3.960 0.004 0.000 0.301 88 G HA3 0.590 4.552 3.960 0.004 0.000 0.301 88 G C -3.365 171.357 174.900 -0.297 0.000 1.349 88 G CA -1.027 43.922 45.100 -0.252 0.000 0.792 88 G HN 0.300 nan 8.290 nan 0.000 0.481 89 P HA 0.202 nan 4.420 nan 0.000 0.263 89 P C 0.894 178.145 177.300 -0.081 0.000 1.175 89 P CA 0.848 63.860 63.100 -0.147 0.000 0.761 89 P CB 1.009 32.655 31.700 -0.091 0.000 0.794 90 A N 4.246 127.055 122.820 -0.019 0.000 1.972 90 A HA -0.193 4.129 4.320 0.004 0.000 0.219 90 A C 1.559 179.149 177.584 0.010 0.000 1.169 90 A CA 1.845 53.889 52.037 0.010 0.000 0.635 90 A CB -0.949 18.160 19.000 0.182 0.000 0.810 90 A HN 0.676 nan 8.150 nan 0.000 0.446 91 D N -1.061 119.347 120.400 0.013 0.000 2.349 91 D HA -0.046 4.596 4.640 0.004 0.000 0.224 91 D C 0.893 177.195 176.300 0.003 0.000 1.029 91 D CA 0.800 54.808 54.000 0.014 0.000 0.879 91 D CB -0.094 40.714 40.800 0.014 0.000 0.906 91 D HN 0.646 nan 8.370 nan 0.000 0.528 92 E N -0.678 119.517 120.200 -0.009 0.000 2.539 92 E HA 0.176 4.528 4.350 0.004 0.000 0.215 92 E C 0.169 176.765 176.600 -0.006 0.000 0.965 92 E CA -0.182 56.215 56.400 -0.005 0.000 1.019 92 E CB 1.037 30.732 29.700 -0.008 0.000 1.059 92 E HN 0.199 nan 8.360 nan 0.000 0.496 93 C N -1.089 118.196 119.300 -0.024 0.000 3.327 93 C HA 0.840 5.303 4.460 0.004 0.000 0.366 93 C C 1.075 176.051 174.990 -0.022 0.000 2.438 93 C CA -0.124 58.868 59.018 -0.042 0.000 1.438 93 C CB 0.801 28.466 27.740 -0.125 0.000 2.876 93 C HN 0.554 nan 8.230 nan 0.000 0.483 94 G N -0.060 108.706 108.800 -0.056 0.000 2.562 94 G HA2 0.361 4.323 3.960 0.004 0.000 0.250 94 G HA3 0.361 4.323 3.960 0.004 0.000 0.250 94 G C 0.570 175.608 174.900 0.230 0.000 1.269 94 G CA 0.369 45.496 45.100 0.045 0.000 0.919 94 G HN 2.798 nan 8.290 nan 0.000 0.574 95 G N -0.831 108.075 108.800 0.176 0.000 2.601 95 G HA2 0.288 4.251 3.960 0.004 0.000 0.261 95 G HA3 0.288 4.251 3.960 0.004 0.000 0.261 95 G C 0.050 174.977 174.900 0.044 0.000 1.289 95 G CA 1.526 46.682 45.100 0.092 0.000 0.920 95 G HN 2.256 nan 8.290 nan 0.000 0.571 96 E N 0.197 120.184 120.200 -0.356 0.000 2.359 96 E HA 0.726 5.078 4.350 0.004 0.000 0.266 96 E C -2.674 173.317 176.600 -1.013 0.000 0.920 96 E CA -2.051 53.718 56.400 -1.050 0.000 0.788 96 E CB 2.575 31.271 29.700 -1.674 0.000 1.279 96 E HN 0.556 nan 8.360 nan 0.000 0.438 97 P HA 0.065 nan 4.420 nan 0.000 0.276 97 P C -0.575 176.460 177.300 -0.441 0.000 1.261 97 P CA -0.272 62.341 63.100 -0.813 0.000 0.800 97 P CB 1.121 32.270 31.700 -0.918 0.000 1.066 98 S N -2.029 113.540 115.700 -0.218 0.000 2.811 98 S HA 0.788 5.260 4.470 0.004 0.000 0.311 98 S C 0.377 174.945 174.600 -0.054 0.000 1.152 98 S CA -0.045 58.073 58.200 -0.136 0.000 0.864 98 S CB 0.851 63.993 63.200 -0.095 0.000 1.226 98 S HN 0.926 nan 8.310 nan 0.000 0.541 99 G N 1.207 109.993 108.800 -0.024 0.000 2.598 99 G HA2 -0.253 3.709 3.960 0.004 0.000 0.244 99 G HA3 -0.253 3.709 3.960 0.004 0.000 0.244 99 G C 0.345 175.288 174.900 0.071 0.000 1.302 99 G CA 0.404 45.519 45.100 0.024 0.000 0.903 99 G HN 0.827 nan 8.290 nan 0.000 0.575 100 K N -0.653 119.832 120.400 0.141 0.000 2.063 100 K HA -0.068 4.254 4.320 0.004 0.000 0.208 100 K C 2.678 179.526 176.600 0.412 0.000 1.048 100 K CA 1.662 58.118 56.287 0.282 0.000 0.928 100 K CB -0.256 32.411 32.500 0.277 0.000 0.713 100 K HN 0.345 nan 8.250 nan 0.000 0.442 101 L N 1.318 122.727 121.223 0.311 0.000 2.012 101 L HA -0.206 4.137 4.340 0.004 0.000 0.210 101 L C 2.237 179.067 176.870 -0.068 0.000 1.073 101 L CA 2.000 56.838 54.840 -0.004 0.000 0.748 101 L CB -0.802 41.211 42.059 -0.076 0.000 0.891 101 L HN 0.155 nan 8.230 nan 0.000 0.431 102 A N -0.717 122.059 122.820 -0.073 0.000 1.892 102 A HA -0.275 4.048 4.320 0.004 0.000 0.218 102 A C 2.140 179.708 177.584 -0.027 0.000 1.188 102 A CA 2.078 54.046 52.037 -0.115 0.000 0.631 102 A CB -0.735 18.184 19.000 -0.135 0.000 0.822 102 A HN 0.657 nan 8.150 nan 0.000 0.447 103 E N -1.621 118.600 120.200 0.034 0.000 2.077 103 E HA -0.204 4.149 4.350 0.004 0.000 0.193 103 E C 1.869 178.470 176.600 0.002 0.000 0.989 103 E CA 1.489 57.897 56.400 0.013 0.000 0.800 103 E CB -0.326 29.377 29.700 0.005 0.000 0.746 103 E HN 0.797 nan 8.360 nan 0.000 0.452 104 Y N 0.755 121.073 120.300 0.030 0.000 2.242 104 Y HA -0.133 4.420 4.550 0.004 0.000 0.291 104 Y C 2.155 178.080 175.900 0.043 0.000 1.137 104 Y CA 0.933 59.058 58.100 0.042 0.000 1.181 104 Y CB -0.054 38.422 38.460 0.027 0.000 0.989 104 Y HN 0.013 nan 8.280 nan 0.000 0.527 105 I N -0.338 120.310 120.570 0.129 0.000 2.286 105 I HA -0.283 3.889 4.170 0.004 0.000 0.248 105 I C 2.244 178.510 176.117 0.249 0.000 1.115 105 I CA 1.358 62.758 61.300 0.165 0.000 1.392 105 I CB -0.312 37.600 38.000 -0.148 0.000 1.065 105 I HN 0.315 nan 8.210 nan 0.000 0.418 106 E N 1.157 121.429 120.200 0.119 0.000 2.031 106 E HA -0.288 4.064 4.350 0.004 0.000 0.193 106 E C 2.175 178.827 176.600 0.087 0.000 0.994 106 E CA 1.793 58.252 56.400 0.098 0.000 0.800 106 E CB -0.048 29.673 29.700 0.034 0.000 0.752 106 E HN 0.529 nan 8.360 nan 0.000 0.447 107 K N 0.332 120.752 120.400 0.033 0.000 2.155 107 K HA -0.104 4.218 4.320 0.004 0.000 0.203 107 K C 1.360 177.961 176.600 0.003 0.000 1.052 107 K CA 1.635 57.916 56.287 -0.010 0.000 0.948 107 K CB 0.189 32.633 32.500 -0.094 0.000 0.728 107 K HN -0.066 nan 8.250 nan 0.000 0.448 108 D N -0.201 120.211 120.400 0.020 0.000 2.240 108 D HA 0.011 4.653 4.640 0.004 0.000 0.206 108 D C 1.092 177.210 176.300 -0.303 0.000 0.963 108 D CA 0.903 54.818 54.000 -0.141 0.000 0.863 108 D CB 0.134 40.818 40.800 -0.194 0.000 0.973 108 D HN 0.283 nan 8.370 nan 0.000 0.501 109 F N -0.826 119.190 119.950 0.110 0.000 2.724 109 F HA 0.294 4.824 4.527 0.004 0.000 0.306 109 F C 1.965 177.812 175.800 0.079 0.000 1.100 109 F CA 0.299 58.371 58.000 0.120 0.000 1.255 109 F CB 1.023 40.130 39.000 0.179 0.000 1.072 109 F HN 0.030 nan 8.300 nan 0.000 0.589 110 G N 0.485 109.408 108.800 0.204 0.000 2.383 110 G HA2 -0.253 3.710 3.960 0.004 0.000 0.229 110 G HA3 -0.253 3.710 3.960 0.004 0.000 0.229 110 G C 0.346 175.318 174.900 0.121 0.000 1.089 110 G CA 0.251 45.427 45.100 0.127 0.000 0.640 110 G HN 0.762 nan 8.290 nan 0.000 0.510 111 S N -1.545 114.251 115.700 0.160 0.000 2.611 111 S HA 0.635 5.108 4.470 0.004 0.000 0.268 111 S C 0.300 174.990 174.600 0.151 0.000 1.156 111 S CA 0.361 58.638 58.200 0.128 0.000 0.817 111 S CB 0.985 64.237 63.200 0.086 0.000 1.122 111 S HN 1.206 nan 8.310 nan 0.000 0.466 112 F N 1.743 121.683 119.950 -0.016 0.000 2.134 112 F HA 0.065 4.594 4.527 0.004 0.000 0.299 112 F C 2.097 177.871 175.800 -0.044 0.000 1.097 112 F CA 2.213 60.185 58.000 -0.047 0.000 1.264 112 F CB -0.496 38.425 39.000 -0.131 0.000 1.001 112 F HN 0.783 nan 8.300 nan 0.000 0.479 113 E N 0.143 120.297 120.200 -0.076 0.000 2.038 113 E HA -0.250 4.103 4.350 0.004 0.000 0.195 113 E C 2.227 178.685 176.600 -0.236 0.000 1.000 113 E CA 1.592 57.875 56.400 -0.195 0.000 0.803 113 E CB -0.336 29.329 29.700 -0.060 0.000 0.750 113 E HN 0.184 nan 8.360 nan 0.000 0.448 114 R N 0.009 120.456 120.500 -0.089 0.000 2.094 114 R HA -0.169 4.173 4.340 0.004 0.000 0.239 114 R C 2.099 178.331 176.300 -0.113 0.000 1.137 114 R CA 1.627 57.713 56.100 -0.024 0.000 0.943 114 R CB -1.064 29.310 30.300 0.123 0.000 0.850 114 R HN 0.283 nan 8.270 nan 0.000 0.433 115 F N 1.213 120.941 119.950 -0.369 0.000 2.043 115 F HA -0.234 4.295 4.527 0.004 0.000 0.297 115 F C 2.374 177.834 175.800 -0.567 0.000 1.121 115 F CA 2.383 59.919 58.000 -0.774 0.000 1.199 115 F CB -0.649 37.767 39.000 -0.973 0.000 0.968 115 F HN 0.051 nan 8.300 nan 0.000 0.478 116 R N 0.544 120.392 120.500 -1.087 0.000 2.117 116 R HA -0.233 4.109 4.340 0.004 0.000 0.243 116 R C 2.506 178.394 176.300 -0.687 0.000 1.143 116 R CA 2.035 57.355 56.100 -1.300 0.000 0.968 116 R CB -0.404 29.044 30.300 -1.421 0.000 0.863 116 R HN 0.421 nan 8.270 nan 0.000 0.444 117 K N 0.347 120.474 120.400 -0.455 0.000 2.044 117 K HA -0.127 4.196 4.320 0.004 0.000 0.204 117 K C 1.747 178.266 176.600 -0.135 0.000 1.049 117 K CA 1.434 57.586 56.287 -0.225 0.000 0.945 117 K CB 0.030 32.437 32.500 -0.155 0.000 0.724 117 K HN 0.230 nan 8.250 nan 0.000 0.440 118 E N -0.161 119.958 120.200 -0.134 0.000 2.058 118 E HA -0.206 4.146 4.350 0.004 0.000 0.194 118 E C 1.868 178.446 176.600 -0.037 0.000 0.997 118 E CA 1.331 57.712 56.400 -0.032 0.000 0.801 118 E CB -0.190 29.570 29.700 0.099 0.000 0.746 118 E HN 0.267 nan 8.360 nan 0.000 0.450 119 F N 1.351 121.112 119.950 -0.314 0.000 2.171 119 F HA -0.202 4.328 4.527 0.004 0.000 0.300 119 F C 2.416 178.205 175.800 -0.018 0.000 1.090 119 F CA 1.268 59.149 58.000 -0.198 0.000 1.293 119 F CB -0.007 38.736 39.000 -0.427 0.000 1.013 119 F HN -0.127 nan 8.300 nan 0.000 0.486 120 S N -0.251 115.540 115.700 0.153 0.000 2.368 120 S HA -0.201 4.272 4.470 0.004 0.000 0.224 120 S C 1.857 176.444 174.600 -0.022 0.000 1.029 120 S CA 1.240 59.523 58.200 0.138 0.000 0.988 120 S CB -0.323 62.995 63.200 0.197 0.000 0.838 120 S HN 0.509 nan 8.310 nan 0.000 0.462 121 Q N 0.795 120.569 119.800 -0.044 0.000 2.124 121 Q HA -0.033 4.310 4.340 0.004 0.000 0.202 121 Q C 2.492 178.433 176.000 -0.099 0.000 0.977 121 Q CA 1.297 57.064 55.803 -0.060 0.000 0.850 121 Q CB -0.359 28.354 28.738 -0.041 0.000 0.901 121 Q HN 0.592 nan 8.270 nan 0.000 0.429 122 A N 1.186 123.920 122.820 -0.143 0.000 1.933 122 A HA -0.132 4.190 4.320 0.004 0.000 0.218 122 A C 2.269 179.713 177.584 -0.233 0.000 1.175 122 A CA 1.653 53.575 52.037 -0.191 0.000 0.628 122 A CB -0.642 18.199 19.000 -0.264 0.000 0.814 122 A HN 0.396 nan 8.150 nan 0.000 0.444 123 A N -0.060 122.588 122.820 -0.286 0.000 1.854 123 A HA 0.018 4.340 4.320 0.004 0.000 0.214 123 A C 2.117 179.598 177.584 -0.171 0.000 1.192 123 A CA 1.359 53.242 52.037 -0.256 0.000 0.611 123 A CB -0.566 18.268 19.000 -0.277 0.000 0.832 123 A HN 0.462 nan 8.150 nan 0.000 0.442 124 I N 0.827 121.317 120.570 -0.133 0.000 2.226 124 I HA -0.216 3.957 4.170 0.004 0.000 0.245 124 I C 2.559 178.615 176.117 -0.101 0.000 1.100 124 I CA 1.724 62.958 61.300 -0.110 0.000 1.374 124 I CB -0.280 37.672 38.000 -0.079 0.000 1.057 124 I HN 0.486 nan 8.210 nan 0.000 0.413 125 S N 0.884 116.527 115.700 -0.096 0.000 2.603 125 S HA 0.256 4.729 4.470 0.004 0.000 0.220 125 S C 1.089 175.633 174.600 -0.093 0.000 0.967 125 S CA -0.156 57.994 58.200 -0.083 0.000 0.920 125 S CB -0.401 62.757 63.200 -0.070 0.000 0.773 125 S HN 0.257 nan 8.310 nan 0.000 0.529 126 A N 1.989 124.740 122.820 -0.114 0.000 2.548 126 A HA 0.218 4.540 4.320 0.004 0.000 0.247 126 A C 0.209 177.712 177.584 -0.134 0.000 1.067 126 A CA -0.223 51.737 52.037 -0.127 0.000 0.757 126 A CB -0.126 18.782 19.000 -0.154 0.000 0.996 126 A HN 0.605 nan 8.150 nan 0.000 0.504 127 E N 2.321 122.443 120.200 -0.131 0.000 2.003 127 E HA 0.422 4.775 4.350 0.004 0.000 0.279 127 E C 1.047 177.536 176.600 -0.185 0.000 1.132 127 E CA 0.657 56.978 56.400 -0.133 0.000 0.888 127 E CB 0.238 29.872 29.700 -0.110 0.000 1.056 127 E HN 1.233 nan 8.360 nan 0.000 0.399 128 G N 3.227 111.906 108.800 -0.202 0.000 2.553 128 G HA2 -0.273 3.690 3.960 0.004 0.000 0.242 128 G HA3 -0.273 3.690 3.960 0.004 0.000 0.242 128 G C -0.145 174.496 174.900 -0.432 0.000 1.277 128 G CA -0.459 44.468 45.100 -0.290 0.000 0.910 128 G HN 0.492 nan 8.290 nan 0.000 0.576 129 S N 0.901 116.186 115.700 -0.691 0.000 2.549 129 S HA 0.564 5.036 4.470 0.004 0.000 0.286 129 S C 0.852 174.907 174.600 -0.908 0.000 1.314 129 S CA 1.067 58.520 58.200 -1.245 0.000 1.062 129 S CB 0.847 62.678 63.200 -2.283 0.000 0.865 129 S HN 2.224 nan 8.310 nan 0.000 0.498 130 G N 1.303 109.641 108.800 -0.770 0.000 2.335 130 G HA2 0.476 4.439 3.960 0.004 0.000 0.291 130 G HA3 0.476 4.439 3.960 0.004 0.000 0.291 130 G C -2.515 172.215 174.900 -0.284 0.000 1.261 130 G CA -0.954 43.991 45.100 -0.258 0.000 0.871 130 G HN 0.571 nan 8.290 nan 0.000 0.491 131 W N -0.374 120.870 121.300 -0.093 0.000 3.107 131 W HA 0.757 5.419 4.660 0.003 0.000 0.331 131 W C 0.062 176.464 176.519 -0.195 0.000 1.204 131 W CA -0.418 56.846 57.345 -0.135 0.000 1.184 131 W CB 2.242 31.639 29.460 -0.106 0.000 1.421 131 W HN 0.916 nan 8.180 nan 0.000 0.544 132 A N 1.600 124.377 122.820 -0.072 0.000 2.292 132 A HA 0.861 5.184 4.320 0.004 0.000 0.319 132 A C -1.296 176.279 177.584 -0.015 0.000 1.206 132 A CA -0.626 51.233 52.037 -0.296 0.000 0.835 132 A CB 0.772 19.177 19.000 -0.992 0.000 1.164 132 A HN 0.503 nan 8.150 nan 0.000 0.505 133 V N 3.408 123.408 119.914 0.143 0.000 2.577 133 V HA 0.359 4.481 4.120 0.004 0.000 0.303 133 V C -0.691 175.708 176.094 0.509 0.000 1.042 133 V CA -0.555 61.948 62.300 0.338 0.000 0.872 133 V CB 1.529 33.436 31.823 0.140 0.000 0.998 133 V HN 0.878 nan 8.190 nan 0.000 0.423 134 L N 4.340 125.921 121.223 0.597 0.000 2.312 134 L HA 0.849 5.191 4.340 0.004 0.000 0.281 134 L C 0.181 177.262 176.870 0.352 0.000 1.070 134 L CA 1.251 56.401 54.840 0.516 0.000 0.805 134 L CB 1.616 43.933 42.059 0.429 0.000 1.174 134 L HN 0.912 nan 8.230 nan 0.000 0.434 135 T N 2.790 117.572 114.554 0.379 0.000 2.618 135 T HA 0.513 4.866 4.350 0.004 0.000 0.293 135 T C -2.107 172.810 174.700 0.361 0.000 1.093 135 T CA -0.334 61.974 62.100 0.347 0.000 1.061 135 T CB 0.765 69.876 68.868 0.405 0.000 1.498 135 T HN 0.501 nan 8.240 nan 0.000 0.494 136 Y N 0.260 120.627 120.300 0.112 0.000 2.399 136 Y HA 0.572 5.124 4.550 0.004 0.000 0.327 136 Y C -0.797 174.887 175.900 -0.359 0.000 1.111 136 Y CA -1.354 56.691 58.100 -0.092 0.000 1.047 136 Y CB 1.376 39.837 38.460 0.003 0.000 1.259 136 Y HN 0.813 nan 8.280 nan 0.000 0.434 137 C N 8.973 127.584 119.300 -1.147 0.000 2.116 137 C HA 0.201 4.664 4.460 0.004 0.000 0.367 137 C C 1.435 175.652 174.990 -1.288 0.000 1.039 137 C CA -0.036 58.335 59.018 -1.079 0.000 1.465 137 C CB -1.562 25.751 27.740 -0.711 0.000 1.783 137 C HN 1.090 nan 8.230 nan 0.000 0.470 138 Q N 2.690 121.723 119.800 -1.278 0.000 2.160 138 Q HA -0.378 3.965 4.340 0.004 0.000 0.219 138 Q C 1.818 177.646 176.000 -0.286 0.000 1.051 138 Q CA 2.301 57.793 55.803 -0.518 0.000 0.929 138 Q CB -0.569 28.015 28.738 -0.257 0.000 1.059 138 Q HN 0.734 nan 8.270 nan 0.000 0.428 139 R N 0.627 120.988 120.500 -0.231 0.000 2.080 139 R HA -0.097 4.245 4.340 0.004 0.000 0.236 139 R C 2.446 178.708 176.300 -0.063 0.000 1.137 139 R CA 2.255 58.303 56.100 -0.086 0.000 0.943 139 R CB -0.600 29.692 30.300 -0.014 0.000 0.846 139 R HN 0.685 nan 8.270 nan 0.000 0.431 140 T N -3.096 111.401 114.554 -0.094 0.000 3.086 140 T HA 0.127 4.479 4.350 0.004 0.000 0.250 140 T C 0.061 174.740 174.700 -0.036 0.000 1.074 140 T CA 0.431 62.514 62.100 -0.027 0.000 0.988 140 T CB 0.067 68.962 68.868 0.045 0.000 0.988 140 T HN 0.355 nan 8.240 nan 0.000 0.530 141 D N 1.041 121.364 120.400 -0.129 0.000 2.716 141 D HA -0.165 4.477 4.640 0.004 0.000 0.239 141 D C -0.442 176.006 176.300 0.246 0.000 1.125 141 D CA 0.566 54.623 54.000 0.095 0.000 0.681 141 D CB -1.163 39.775 40.800 0.229 0.000 1.070 141 D HN 0.663 nan 8.370 nan 0.000 0.432 142 R N -0.062 120.392 120.500 -0.077 0.000 2.628 142 R HA 0.586 4.929 4.340 0.004 0.000 0.288 142 R C -0.239 176.022 176.300 -0.064 0.000 0.980 142 R CA -1.093 55.019 56.100 0.021 0.000 0.891 142 R CB 1.266 31.556 30.300 -0.016 0.000 1.188 142 R HN 0.052 nan 8.270 nan 0.000 0.450 143 L N 3.374 124.723 121.223 0.211 0.000 2.410 143 L HA 0.273 4.616 4.340 0.004 0.000 0.273 143 L C -0.345 176.754 176.870 0.381 0.000 1.152 143 L CA 0.586 55.583 54.840 0.262 0.000 0.855 143 L CB 0.171 42.440 42.059 0.350 0.000 1.129 143 L HN 0.425 nan 8.230 nan 0.000 0.463 144 F N 3.320 123.462 119.950 0.321 0.000 2.522 144 F HA 0.522 5.051 4.527 0.004 0.000 0.324 144 F C 0.301 176.338 175.800 0.395 0.000 1.077 144 F CA -1.118 57.061 58.000 0.298 0.000 0.944 144 F CB 2.088 41.235 39.000 0.246 0.000 1.175 144 F HN 0.240 nan 8.300 nan 0.000 0.468 145 I N 3.972 124.890 120.570 0.581 0.000 2.392 145 I HA 0.360 4.533 4.170 0.004 0.000 0.295 145 I C -0.368 175.902 176.117 0.256 0.000 0.985 145 I CA -0.669 60.912 61.300 0.468 0.000 1.221 145 I CB 1.710 39.993 38.000 0.472 0.000 1.366 145 I HN 0.483 nan 8.210 nan 0.000 0.467 146 M N 4.874 124.595 119.600 0.202 0.000 2.528 146 M HA 0.505 4.988 4.480 0.004 0.000 0.321 146 M C -0.786 175.534 176.300 0.033 0.000 1.153 146 M CA -0.738 54.611 55.300 0.081 0.000 0.951 146 M CB 1.981 34.615 32.600 0.057 0.000 1.705 146 M HN 0.460 nan 8.290 nan 0.000 0.451 147 Q N 2.492 122.288 119.800 -0.007 0.000 2.431 147 Q HA 0.477 4.820 4.340 0.004 0.000 0.249 147 Q C -1.724 174.275 176.000 -0.002 0.000 1.025 147 Q CA -0.531 55.256 55.803 -0.028 0.000 0.835 147 Q CB 1.399 30.102 28.738 -0.058 0.000 1.207 147 Q HN 0.779 nan 8.270 nan 0.000 0.490 148 V N 4.566 124.510 119.914 0.051 0.000 2.406 148 V HA 0.199 4.322 4.120 0.004 0.000 0.272 148 V C 0.156 176.310 176.094 0.100 0.000 1.043 148 V CA -0.316 62.034 62.300 0.083 0.000 0.915 148 V CB 1.241 33.136 31.823 0.119 0.000 0.988 148 V HN 0.761 nan 8.190 nan 0.000 0.466 149 E N 3.841 124.062 120.200 0.033 0.000 2.319 149 E HA 0.391 4.743 4.350 0.004 0.000 0.268 149 E C 0.205 176.821 176.600 0.027 0.000 1.050 149 E CA -0.527 55.856 56.400 -0.029 0.000 0.878 149 E CB 1.280 30.936 29.700 -0.073 0.000 1.066 149 E HN 0.602 nan 8.360 nan 0.000 0.406 150 K N 0.381 120.724 120.400 -0.094 0.000 1.888 150 K HA -0.278 4.044 4.320 0.004 0.000 0.114 150 K C 0.735 177.526 176.600 0.317 0.000 1.252 150 K CA 1.929 58.241 56.287 0.042 0.000 0.446 150 K CB -0.672 31.943 32.500 0.193 0.000 0.566 150 K HN 0.648 nan 8.250 nan 0.000 0.937 151 H N 0.544 119.870 119.070 0.427 0.000 2.674 151 H HA 0.176 4.734 4.556 0.004 0.000 0.274 151 H C 0.264 175.592 175.328 -0.001 0.000 1.121 151 H CA 0.713 56.848 56.048 0.144 0.000 1.132 151 H CB 0.253 29.900 29.762 -0.192 0.000 1.606 151 H HN 0.577 nan 8.280 nan 0.000 0.558 152 N N -0.738 118.059 118.700 0.161 0.000 2.066 152 N HA -0.005 4.738 4.740 0.004 0.000 0.223 152 N C -0.951 174.605 175.510 0.077 0.000 1.403 152 N CA 0.094 53.205 53.050 0.102 0.000 0.766 152 N CB 0.180 38.753 38.487 0.143 0.000 1.207 152 N HN -0.138 nan 8.380 nan 0.000 0.545 153 V N 1.754 121.707 119.914 0.066 0.000 2.555 153 V HA 0.451 4.574 4.120 0.004 0.000 0.302 153 V C -0.131 175.968 176.094 0.008 0.000 1.038 153 V CA -0.655 61.663 62.300 0.030 0.000 0.887 153 V CB 1.457 33.291 31.823 0.017 0.000 0.991 153 V HN 0.302 nan 8.190 nan 0.000 0.434 154 N N 1.131 119.826 118.700 -0.009 0.000 2.738 154 N HA -0.147 4.596 4.740 0.004 0.000 0.249 154 N C -0.562 174.932 175.510 -0.026 0.000 1.047 154 N CA 1.175 54.210 53.050 -0.025 0.000 0.707 154 N CB -0.777 37.691 38.487 -0.031 0.000 0.937 154 N HN 0.803 nan 8.380 nan 0.000 0.545 155 V N -0.929 118.972 119.914 -0.022 0.000 2.581 155 V HA 0.602 4.725 4.120 0.004 0.000 0.303 155 V C 0.516 176.581 176.094 -0.049 0.000 1.041 155 V CA -1.002 61.281 62.300 -0.029 0.000 0.907 155 V CB 1.835 33.647 31.823 -0.018 0.000 0.994 155 V HN 0.173 nan 8.190 nan 0.000 0.442 156 I N 8.299 128.811 120.570 -0.097 0.000 2.363 156 I HA 0.309 4.482 4.170 0.004 0.000 0.292 156 I C -1.813 174.289 176.117 -0.025 0.000 1.075 156 I CA -1.573 59.623 61.300 -0.173 0.000 1.333 156 I CB 1.045 38.724 38.000 -0.534 0.000 1.415 156 I HN 0.559 nan 8.210 nan 0.000 0.502 157 P HA -0.113 nan 4.420 nan 0.000 0.266 157 P C 0.434 177.931 177.300 0.328 0.000 1.195 157 P CA 0.598 63.784 63.100 0.142 0.000 0.768 157 P CB 0.559 32.325 31.700 0.110 0.000 0.838 158 H N -0.585 118.594 119.070 0.183 0.000 4.251 158 H HA -0.161 4.397 4.556 0.004 0.000 0.125 158 H C -0.574 174.912 175.328 0.263 0.000 0.689 158 H CA 0.382 56.552 56.048 0.202 0.000 1.244 158 H CB -1.406 28.474 29.762 0.198 0.000 0.672 158 H HN 0.245 nan 8.280 nan 0.000 0.576 159 F N 3.330 123.308 119.950 0.046 0.000 2.429 159 F HA 0.358 4.887 4.527 0.004 0.000 0.348 159 F C 1.341 177.120 175.800 -0.034 0.000 1.109 159 F CA 0.284 58.293 58.000 0.015 0.000 1.232 159 F CB 0.489 39.539 39.000 0.083 0.000 1.157 159 F HN -0.026 nan 8.300 nan 0.000 0.564 160 R N 3.325 123.863 120.500 0.063 0.000 2.643 160 R HA 0.566 4.908 4.340 0.004 0.000 0.272 160 R C -0.710 175.596 176.300 0.011 0.000 0.995 160 R CA -0.981 55.118 56.100 -0.002 0.000 1.032 160 R CB 1.581 31.875 30.300 -0.011 0.000 1.126 160 R HN 0.532 nan 8.270 nan 0.000 0.505 161 I N 2.846 123.331 120.570 -0.142 0.000 2.395 161 I HA 0.048 4.220 4.170 0.004 0.000 0.289 161 I C 1.261 177.406 176.117 0.046 0.000 1.023 161 I CA -0.036 61.147 61.300 -0.195 0.000 1.350 161 I CB 0.914 38.440 38.000 -0.791 0.000 1.409 161 I HN 0.459 nan 8.210 nan 0.000 0.507 162 L N 6.078 127.385 121.223 0.139 0.000 2.435 162 L HA 0.376 4.719 4.340 0.004 0.000 0.195 162 L C 0.237 177.242 176.870 0.226 0.000 1.072 162 L CA 0.457 55.420 54.840 0.205 0.000 0.833 162 L CB 0.463 42.625 42.059 0.172 0.000 1.081 162 L HN 0.441 nan 8.230 nan 0.000 0.485 163 L N 0.222 121.581 121.223 0.227 0.000 2.445 163 L HA 0.627 4.970 4.340 0.004 0.000 0.262 163 L C -1.774 175.296 176.870 0.333 0.000 0.974 163 L CA -0.419 54.565 54.840 0.238 0.000 0.822 163 L CB 2.997 45.156 42.059 0.166 0.000 1.339 163 L HN -0.284 nan 8.230 nan 0.000 0.409 164 V N 4.451 124.590 119.914 0.375 0.000 2.808 164 V HA 0.499 4.622 4.120 0.004 0.000 0.308 164 V C -1.232 175.130 176.094 0.448 0.000 1.099 164 V CA -0.569 61.969 62.300 0.395 0.000 0.920 164 V CB 2.556 34.525 31.823 0.242 0.000 1.014 164 V HN 0.534 nan 8.190 nan 0.000 0.425 165 L N 4.497 125.882 121.223 0.269 0.000 2.406 165 L HA 0.644 4.987 4.340 0.004 0.000 0.270 165 L C -0.615 176.040 176.870 -0.358 0.000 0.982 165 L CA -0.126 54.607 54.840 -0.178 0.000 0.843 165 L CB 1.525 43.286 42.059 -0.496 0.000 1.225 165 L HN 0.672 nan 8.230 nan 0.000 0.412 166 D N 3.209 122.980 120.400 -1.048 0.000 2.389 166 D HA 0.153 4.796 4.640 0.004 0.000 0.247 166 D C 0.132 176.040 176.300 -0.654 0.000 1.128 166 D CA 0.471 53.561 54.000 -1.516 0.000 0.884 166 D CB 1.689 41.326 40.800 -1.938 0.000 1.194 166 D HN 0.384 nan 8.370 nan 0.000 0.441 167 V N 4.688 124.245 119.914 -0.595 0.000 3.329 167 V HA 0.150 4.272 4.120 0.004 0.000 0.317 167 V C -0.473 175.509 176.094 -0.187 0.000 1.495 167 V CA -0.624 61.548 62.300 -0.214 0.000 1.105 167 V CB -0.412 31.296 31.823 -0.193 0.000 0.985 167 V HN 0.513 nan 8.190 nan 0.000 0.475 168 W N 1.518 122.415 121.300 -0.672 0.000 2.477 168 W HA -0.007 4.655 4.660 0.003 0.000 0.339 168 W C 1.616 177.692 176.519 -0.739 0.000 1.195 168 W CA 0.798 57.703 57.345 -0.733 0.000 1.324 168 W CB 0.239 29.026 29.460 -1.121 0.000 1.170 168 W HN 0.312 nan 8.180 nan 0.000 0.570 169 E N 0.686 120.558 120.200 -0.547 0.000 2.153 169 E HA -0.279 4.073 4.350 0.004 0.000 0.194 169 E C 1.971 178.140 176.600 -0.720 0.000 0.988 169 E CA 1.652 57.551 56.400 -0.835 0.000 0.811 169 E CB -0.335 29.047 29.700 -0.529 0.000 0.746 169 E HN 0.723 nan 8.360 nan 0.000 0.466 170 H N -0.646 118.162 119.070 -0.436 0.000 2.518 170 H HA 0.085 4.644 4.556 0.004 0.000 0.292 170 H C 1.773 176.815 175.328 -0.477 0.000 1.068 170 H CA 0.599 56.387 56.048 -0.433 0.000 1.275 170 H CB -0.006 29.317 29.762 -0.732 0.000 1.375 170 H HN 0.115 nan 8.280 nan 0.000 0.563 171 A N 0.825 123.455 122.820 -0.317 0.000 2.167 171 A HA -0.027 4.295 4.320 0.004 0.000 0.214 171 A C 1.303 178.838 177.584 -0.082 0.000 1.151 171 A CA 0.756 52.661 52.037 -0.221 0.000 0.735 171 A CB -0.456 18.463 19.000 -0.134 0.000 0.802 171 A HN 0.783 nan 8.150 nan 0.000 0.467 172 Y N -7.509 112.671 120.300 -0.200 0.000 2.710 172 Y HA 0.341 4.893 4.550 0.004 0.000 0.278 172 Y C 1.294 177.255 175.900 0.101 0.000 1.014 172 Y CA -0.717 57.297 58.100 -0.143 0.000 1.227 172 Y CB -0.360 37.656 38.460 -0.740 0.000 1.408 172 Y HN 0.002 nan 8.280 nan 0.000 0.580 173 Y N 1.551 121.713 120.300 -0.230 0.000 2.293 173 Y HA -0.078 4.474 4.550 0.005 0.000 0.291 173 Y C 2.040 177.973 175.900 0.055 0.000 1.137 173 Y CA 1.898 59.954 58.100 -0.075 0.000 1.202 173 Y CB -0.076 38.268 38.460 -0.193 0.000 0.990 173 Y HN 0.228 nan 8.280 nan 0.000 0.537 174 I N -0.480 120.185 120.570 0.158 0.000 2.202 174 I HA -0.296 3.876 4.170 0.004 0.000 0.242 174 I C 1.634 177.767 176.117 0.026 0.000 1.091 174 I CA 1.619 62.980 61.300 0.102 0.000 1.368 174 I CB -0.265 37.804 38.000 0.116 0.000 1.058 174 I HN 0.126 nan 8.210 nan 0.000 0.410 175 D N -0.513 119.913 120.400 0.043 0.000 2.213 175 D HA -0.084 4.559 4.640 0.004 0.000 0.205 175 D C 1.210 177.243 176.300 -0.444 0.000 0.961 175 D CA 1.425 55.305 54.000 -0.200 0.000 0.853 175 D CB 0.153 40.826 40.800 -0.212 0.000 0.967 175 D HN 0.396 nan 8.370 nan 0.000 0.496 176 Y N -0.408 119.934 120.300 0.070 0.000 2.563 176 Y HA 0.232 4.784 4.550 0.004 0.000 0.250 176 Y C 1.081 176.915 175.900 -0.110 0.000 1.126 176 Y CA -0.579 57.542 58.100 0.035 0.000 1.231 176 Y CB 0.668 39.196 38.460 0.112 0.000 1.288 176 Y HN -0.327 nan 8.280 nan 0.000 0.537 177 R N 0.994 121.359 120.500 -0.225 0.000 3.772 177 R HA -0.321 4.021 4.340 0.004 0.000 0.480 177 R C 1.235 177.069 176.300 -0.777 0.000 0.241 177 R CA 1.810 57.380 56.100 -0.883 0.000 1.508 177 R CB -1.693 28.329 30.300 -0.463 0.000 0.956 177 R HN 0.561 nan 8.270 nan 0.000 0.583 178 N N 1.766 120.245 118.700 -0.370 0.000 2.494 178 N HA -0.038 4.704 4.740 0.004 0.000 0.182 178 N C 0.658 176.221 175.510 0.088 0.000 1.076 178 N CA 0.890 53.967 53.050 0.045 0.000 0.908 178 N CB 0.098 38.642 38.487 0.095 0.000 0.967 178 N HN 0.223 nan 8.380 nan 0.000 0.449 179 V N 2.430 122.367 119.914 0.039 0.000 2.008 179 V HA 0.138 4.260 4.120 0.004 0.000 0.262 179 V C 1.879 177.903 176.094 -0.116 0.000 1.580 179 V CA -0.314 61.991 62.300 0.009 0.000 1.515 179 V CB -0.426 31.436 31.823 0.065 0.000 1.474 179 V HN 0.277 nan 8.190 nan 0.000 0.504 180 R N 3.316 123.659 120.500 -0.262 0.000 2.117 180 R HA -0.158 4.184 4.340 0.004 0.000 0.243 180 R C -0.665 175.436 176.300 -0.332 0.000 1.143 180 R CA 1.840 57.576 56.100 -0.606 0.000 0.968 180 R CB -0.631 29.365 30.300 -0.507 0.000 0.863 180 R HN 0.463 nan 8.270 nan 0.000 0.444 181 P HA -0.096 nan 4.420 nan 0.000 0.218 181 P C 0.288 177.528 177.300 -0.099 0.000 1.149 181 P CA 1.255 64.293 63.100 -0.103 0.000 0.817 181 P CB 0.007 31.676 31.700 -0.052 0.000 0.785 182 D N -1.997 118.333 120.400 -0.116 0.000 2.117 182 D HA -0.170 4.472 4.640 0.004 0.000 0.198 182 D C 1.842 177.904 176.300 -0.397 0.000 0.982 182 D CA 1.058 54.993 54.000 -0.109 0.000 0.828 182 D CB -0.933 39.920 40.800 0.089 0.000 0.967 182 D HN 0.227 nan 8.370 nan 0.000 0.464 183 Y N 1.606 121.363 120.300 -0.905 0.000 2.114 183 Y HA -0.249 4.304 4.550 0.004 0.000 0.284 183 Y C 2.193 177.869 175.900 -0.372 0.000 1.143 183 Y CA 1.344 58.860 58.100 -0.974 0.000 1.135 183 Y CB -0.336 37.610 38.460 -0.857 0.000 0.980 183 Y HN -0.218 nan 8.280 nan 0.000 0.499 184 V N 0.783 120.503 119.914 -0.322 0.000 2.332 184 V HA -0.304 3.818 4.120 0.004 0.000 0.248 184 V C 2.355 178.410 176.094 -0.065 0.000 1.055 184 V CA 2.282 64.429 62.300 -0.254 0.000 1.038 184 V CB -0.803 30.970 31.823 -0.083 0.000 0.651 184 V HN 0.420 nan 8.190 nan 0.000 0.450 185 E N 0.832 121.047 120.200 0.024 0.000 2.077 185 E HA -0.160 4.193 4.350 0.004 0.000 0.193 185 E C 2.127 178.814 176.600 0.145 0.000 0.989 185 E CA 1.643 58.158 56.400 0.192 0.000 0.800 185 E CB -0.549 29.222 29.700 0.117 0.000 0.746 185 E HN 0.508 nan 8.360 nan 0.000 0.452 186 A N -0.067 122.755 122.820 0.002 0.000 1.972 186 A HA -0.138 4.185 4.320 0.004 0.000 0.219 186 A C 2.147 179.663 177.584 -0.113 0.000 1.169 186 A CA 1.345 53.400 52.037 0.031 0.000 0.635 186 A CB -0.988 18.101 19.000 0.147 0.000 0.810 186 A HN 0.474 nan 8.150 nan 0.000 0.446 187 F N -0.605 119.112 119.950 -0.389 0.000 2.161 187 F HA -0.175 4.354 4.527 0.005 0.000 0.300 187 F C 1.693 177.233 175.800 -0.433 0.000 1.089 187 F CA 1.322 59.014 58.000 -0.513 0.000 1.282 187 F CB -0.536 38.020 39.000 -0.741 0.000 1.010 187 F HN 0.402 nan 8.300 nan 0.000 0.485 188 W N 0.823 121.974 121.300 -0.247 0.000 2.611 188 W HA -0.073 4.589 4.660 0.004 0.000 0.251 188 W C 1.953 178.312 176.519 -0.267 0.000 1.265 188 W CA 0.528 57.723 57.345 -0.249 0.000 1.295 188 W CB -0.591 28.880 29.460 0.018 0.000 1.129 188 W HN -0.028 nan 8.180 nan 0.000 0.630 189 N N 0.780 119.360 118.700 -0.200 0.000 2.457 189 N HA -0.024 4.718 4.740 0.004 0.000 0.180 189 N C 1.315 176.597 175.510 -0.381 0.000 1.050 189 N CA 1.408 54.261 53.050 -0.329 0.000 0.906 189 N CB -0.092 37.941 38.487 -0.758 0.000 0.968 189 N HN 0.369 nan 8.380 nan 0.000 0.445 190 I N -2.967 117.314 120.570 -0.480 0.000 4.225 190 I HA 0.248 4.420 4.170 0.004 0.000 0.327 190 I C -0.180 175.613 176.117 -0.540 0.000 1.422 190 I CA -0.322 60.728 61.300 -0.417 0.000 1.150 190 I CB 0.192 38.000 38.000 -0.319 0.000 1.192 190 I HN -0.369 nan 8.210 nan 0.000 0.440 191 V N 3.212 122.659 119.914 -0.779 0.000 2.557 191 V HA -0.045 4.077 4.120 0.004 0.000 0.301 191 V C 0.617 176.306 176.094 -0.676 0.000 1.026 191 V CA 0.364 62.103 62.300 -0.934 0.000 1.137 191 V CB -0.005 31.069 31.823 -1.248 0.000 0.917 191 V HN 0.438 nan 8.190 nan 0.000 0.484 192 N N 4.153 122.555 118.700 -0.497 0.000 2.602 192 N HA 0.137 4.880 4.740 0.004 0.000 0.238 192 N C 0.512 175.881 175.510 -0.234 0.000 1.084 192 N CA -0.232 52.657 53.050 -0.269 0.000 0.952 192 N CB 0.231 38.650 38.487 -0.113 0.000 1.244 192 N HN 0.728 nan 8.380 nan 0.000 0.512 193 W N 2.553 123.849 121.300 -0.006 0.000 2.425 193 W HA -0.053 4.609 4.660 0.004 0.000 0.277 193 W C 1.904 178.430 176.519 0.012 0.000 1.231 193 W CA -0.126 57.223 57.345 0.006 0.000 1.248 193 W CB 0.342 29.793 29.460 -0.015 0.000 1.117 193 W HN 0.346 nan 8.180 nan 0.000 0.568 194 K N 0.530 121.046 120.400 0.193 0.000 2.044 194 K HA -0.235 4.088 4.320 0.004 0.000 0.210 194 K C 1.640 178.307 176.600 0.111 0.000 1.049 194 K CA 1.888 58.251 56.287 0.126 0.000 0.927 194 K CB -0.920 31.625 32.500 0.075 0.000 0.713 194 K HN 0.164 nan 8.250 nan 0.000 0.443 195 E N 1.134 121.382 120.200 0.081 0.000 2.072 195 E HA -0.099 4.254 4.350 0.004 0.000 0.191 195 E C 1.961 178.628 176.600 0.112 0.000 0.985 195 E CA 1.005 57.446 56.400 0.068 0.000 0.801 195 E CB -0.159 29.562 29.700 0.034 0.000 0.750 195 E HN 0.020 nan 8.360 nan 0.000 0.452 196 V N 0.966 120.965 119.914 0.142 0.000 2.295 196 V HA -0.240 3.883 4.120 0.004 0.000 0.246 196 V C 2.211 178.445 176.094 0.233 0.000 1.049 196 V CA 2.204 64.625 62.300 0.202 0.000 1.024 196 V CB -0.647 31.336 31.823 0.266 0.000 0.648 196 V HN 0.291 nan 8.190 nan 0.000 0.447 197 E N 0.109 120.453 120.200 0.241 0.000 2.070 197 E HA -0.308 4.044 4.350 0.004 0.000 0.197 197 E C 2.301 179.006 176.600 0.175 0.000 1.004 197 E CA 1.832 58.361 56.400 0.214 0.000 0.805 197 E CB -0.208 29.593 29.700 0.168 0.000 0.744 197 E HN 0.547 nan 8.360 nan 0.000 0.451 198 K N 0.944 121.420 120.400 0.127 0.000 2.002 198 K HA -0.185 4.138 4.320 0.004 0.000 0.209 198 K C 2.157 178.810 176.600 0.088 0.000 1.048 198 K CA 1.355 57.691 56.287 0.082 0.000 0.930 198 K CB 0.006 32.541 32.500 0.059 0.000 0.714 198 K HN -0.033 nan 8.250 nan 0.000 0.438 199 R N -0.414 120.163 120.500 0.128 0.000 2.103 199 R HA -0.187 4.155 4.340 0.004 0.000 0.242 199 R C 2.300 178.695 176.300 0.158 0.000 1.142 199 R CA 1.820 58.011 56.100 0.153 0.000 0.960 199 R CB -0.520 29.910 30.300 0.217 0.000 0.858 199 R HN 0.261 nan 8.270 nan 0.000 0.439 200 F N 2.180 122.122 119.950 -0.012 0.000 2.259 200 F HA -0.066 4.463 4.527 0.004 0.000 0.298 200 F C 1.788 177.494 175.800 -0.155 0.000 1.088 200 F CA 1.216 59.152 58.000 -0.107 0.000 1.358 200 F CB -0.019 38.909 39.000 -0.119 0.000 1.040 200 F HN -0.030 nan 8.300 nan 0.000 0.505 201 E N -0.465 119.638 120.200 -0.161 0.000 2.208 201 E HA -0.146 4.206 4.350 0.004 0.000 0.193 201 E C 1.012 177.481 176.600 -0.219 0.000 0.988 201 E CA 1.041 57.283 56.400 -0.264 0.000 0.828 201 E CB -0.261 29.372 29.700 -0.112 0.000 0.763 201 E HN 0.467 nan 8.360 nan 0.000 0.478 202 D N 0.874 121.201 120.400 -0.123 0.000 2.336 202 D HA -0.004 4.639 4.640 0.004 0.000 0.229 202 D C 1.480 177.720 176.300 -0.100 0.000 1.061 202 D CA 0.436 54.386 54.000 -0.084 0.000 0.875 202 D CB 0.162 40.949 40.800 -0.022 0.000 0.904 202 D HN 0.399 nan 8.370 nan 0.000 0.525 203 I N -4.424 116.038 120.570 -0.181 0.000 3.966 203 I HA 0.359 4.532 4.170 0.004 0.000 0.324 203 I C 0.811 176.744 176.117 -0.306 0.000 1.517 203 I CA -0.577 60.621 61.300 -0.169 0.000 1.117 203 I CB -0.143 37.809 38.000 -0.080 0.000 1.190 203 I HN -0.163 nan 8.210 nan 0.000 0.466 204 L N 0.000 120.970 121.223 -0.422 0.000 2.949 204 L HA 0.000 4.342 4.340 0.004 0.000 0.249 204 L CA 0.000 54.560 54.840 -0.466 0.000 0.813 204 L CB 0.000 41.928 42.059 -0.219 0.000 0.961 204 L HN 0.000 nan 8.230 nan 0.000 0.502