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_B 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 0.000 176.569 176.600 -0.051 0.000 1.382 4 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 4 E CB 0.000 29.702 29.700 0.003 0.000 0.812 5 K N 1.175 121.538 120.400 -0.061 0.000 2.138 5 K HA 0.433 4.754 4.320 0.002 0.000 0.251 5 K C 0.062 176.504 176.600 -0.265 0.000 1.015 5 K CA -0.280 55.887 56.287 -0.199 0.000 0.917 5 K CB 0.814 33.171 32.500 -0.238 0.000 1.021 5 K HN 0.402 nan 8.250 nan 0.000 0.485 6 K N 0.552 120.640 120.400 -0.519 0.000 2.477 6 K HA 0.530 4.852 4.320 0.002 0.000 0.255 6 K C -1.431 174.741 176.600 -0.712 0.000 0.952 6 K CA -0.512 55.530 56.287 -0.408 0.000 0.826 6 K CB 1.041 33.398 32.500 -0.239 0.000 1.331 6 K HN 0.300 nan 8.250 nan 0.000 0.437 7 F N 0.650 120.490 119.950 -0.184 0.000 2.675 7 F HA 0.429 4.957 4.527 0.002 0.000 0.324 7 F C -0.754 174.879 175.800 -0.277 0.000 1.106 7 F CA -0.686 57.184 58.000 -0.217 0.000 0.970 7 F CB 0.926 39.874 39.000 -0.086 0.000 1.385 7 F HN 0.350 nan 8.300 nan 0.000 0.489 8 Y N 0.971 121.328 120.300 0.096 0.000 2.304 8 Y HA 0.443 4.994 4.550 0.002 0.000 0.327 8 Y C -0.097 175.802 175.900 -0.002 0.000 1.209 8 Y CA -0.268 57.771 58.100 -0.102 0.000 1.299 8 Y CB 0.698 38.970 38.460 -0.313 0.000 1.249 8 Y HN 0.398 nan 8.280 nan 0.000 0.519 9 E N 1.511 121.835 120.200 0.208 0.000 2.343 9 E HA 0.323 4.675 4.350 0.002 0.000 0.270 9 E C -1.628 175.092 176.600 0.200 0.000 0.895 9 E CA -1.390 55.105 56.400 0.159 0.000 0.767 9 E CB 2.344 32.108 29.700 0.107 0.000 1.248 9 E HN 0.369 nan 8.360 nan 0.000 0.440 10 L N 4.743 126.001 121.223 0.057 0.000 2.562 10 L HA 0.144 4.485 4.340 0.002 0.000 0.271 10 L C -2.110 174.775 176.870 0.025 0.000 1.167 10 L CA -0.834 53.962 54.840 -0.074 0.000 0.917 10 L CB -0.084 41.864 42.059 -0.185 0.000 1.187 10 L HN 0.331 nan 8.230 nan 0.000 0.482 11 P HA 0.091 nan 4.420 nan 0.000 0.271 11 P C -0.857 176.527 177.300 0.141 0.000 1.218 11 P CA -0.379 62.795 63.100 0.124 0.000 0.780 11 P CB 0.584 32.382 31.700 0.164 0.000 0.901 12 E N 1.267 121.487 120.200 0.033 0.000 2.398 12 E HA 0.101 4.453 4.350 0.002 0.000 0.263 12 E C 0.120 176.565 176.600 -0.259 0.000 1.046 12 E CA -0.616 55.736 56.400 -0.078 0.000 0.908 12 E CB 0.325 29.963 29.700 -0.103 0.000 0.963 12 E HN 0.302 nan 8.360 nan 0.000 0.431 13 L N 3.346 124.230 121.223 -0.566 0.000 2.483 13 L HA 0.033 4.375 4.340 0.002 0.000 0.276 13 L C -1.412 175.063 176.870 -0.657 0.000 1.213 13 L CA -1.014 53.361 54.840 -0.774 0.000 0.843 13 L CB -0.259 41.215 42.059 -0.975 0.000 1.107 13 L HN 0.400 nan 8.230 nan 0.000 0.487 14 P HA -0.010 nan 4.420 nan 0.000 0.239 14 P C -1.656 175.361 177.300 -0.473 0.000 1.184 14 P CA 0.769 63.495 63.100 -0.624 0.000 0.760 14 P CB -0.050 31.297 31.700 -0.589 0.000 0.884 15 Y N -4.923 115.248 120.300 -0.215 0.000 2.687 15 Y HA 0.479 5.030 4.550 0.002 0.000 0.338 15 Y C -3.240 172.487 175.900 -0.288 0.000 1.189 15 Y CA -4.186 53.797 58.100 -0.196 0.000 1.097 15 Y CB -0.672 37.704 38.460 -0.140 0.000 1.342 15 Y HN -0.349 nan 8.280 nan 0.000 0.461 16 P HA 0.093 nan 4.420 nan 0.000 0.272 16 P C 0.068 177.330 177.300 -0.063 0.000 1.230 16 P CA 0.058 63.096 63.100 -0.103 0.000 0.788 16 P CB 1.015 32.692 31.700 -0.037 0.000 0.949 17 Y N 0.874 121.182 120.300 0.013 0.000 2.556 17 Y HA -0.154 4.398 4.550 0.002 0.000 0.290 17 Y C 1.768 177.664 175.900 -0.006 0.000 1.149 17 Y CA 1.735 59.834 58.100 -0.002 0.000 1.329 17 Y CB -0.710 37.748 38.460 -0.004 0.000 0.975 17 Y HN 0.412 nan 8.280 nan 0.000 0.561 18 D N -2.045 118.420 120.400 0.109 0.000 2.440 18 D HA 0.188 4.830 4.640 0.002 0.000 0.216 18 D C 1.619 177.911 176.300 -0.014 0.000 1.150 18 D CA 0.527 54.559 54.000 0.054 0.000 0.832 18 D CB -0.437 40.392 40.800 0.048 0.000 0.992 18 D HN 0.109 nan 8.370 nan 0.000 0.502 19 A N 0.381 123.157 122.820 -0.074 0.000 2.121 19 A HA 0.078 4.399 4.320 0.002 0.000 0.218 19 A C 1.891 179.354 177.584 -0.201 0.000 1.154 19 A CA 0.630 52.568 52.037 -0.165 0.000 0.679 19 A CB -0.401 18.431 19.000 -0.280 0.000 0.795 19 A HN 0.357 nan 8.150 nan 0.000 0.458 20 L N -0.585 120.545 121.223 -0.156 0.000 2.766 20 L HA 0.180 4.522 4.340 0.002 0.000 0.242 20 L C -0.008 176.893 176.870 0.051 0.000 1.136 20 L CA -0.343 54.446 54.840 -0.085 0.000 0.933 20 L CB 0.016 42.012 42.059 -0.105 0.000 1.241 20 L HN 0.304 nan 8.230 nan 0.000 0.522 21 E N 2.544 122.749 120.200 0.008 0.000 2.404 21 E HA 0.017 4.368 4.350 0.002 0.000 0.261 21 E C -1.465 175.055 176.600 -0.133 0.000 1.074 21 E CA -1.193 55.189 56.400 -0.030 0.000 0.917 21 E CB 0.651 30.336 29.700 -0.025 0.000 0.965 21 E HN 0.000 nan 8.360 nan 0.000 0.433 22 P HA -0.026 nan 4.420 nan 0.000 0.255 22 P C 0.340 177.535 177.300 -0.175 0.000 1.248 22 P CA 0.693 63.648 63.100 -0.242 0.000 0.807 22 P CB 0.347 31.897 31.700 -0.250 0.000 1.150 23 H N 0.376 119.509 119.070 0.105 0.000 2.343 23 H HA 0.196 4.754 4.556 0.003 0.000 0.303 23 H C 1.066 176.566 175.328 0.286 0.000 1.068 23 H CA 0.744 56.901 56.048 0.181 0.000 1.359 23 H CB 0.210 30.031 29.762 0.098 0.000 1.402 23 H HN 0.194 nan 8.280 nan 0.000 0.515 24 I N 2.078 122.853 120.570 0.341 0.000 2.389 24 I HA 0.087 4.258 4.170 0.002 0.000 0.288 24 I C 0.343 176.592 176.117 0.219 0.000 0.999 24 I CA -0.661 60.851 61.300 0.353 0.000 1.129 24 I CB 1.874 40.113 38.000 0.398 0.000 1.288 24 I HN 0.080 nan 8.210 nan 0.000 0.444 25 S N 6.120 121.934 115.700 0.191 0.000 2.614 25 S HA 0.250 4.722 4.470 0.002 0.000 0.265 25 S C 1.204 175.880 174.600 0.127 0.000 1.303 25 S CA -0.444 57.822 58.200 0.111 0.000 1.000 25 S CB 1.522 64.764 63.200 0.069 0.000 0.935 25 S HN 0.773 nan 8.310 nan 0.000 0.551 26 R N 0.606 121.160 120.500 0.090 0.000 2.096 26 R HA -0.134 4.207 4.340 0.002 0.000 0.235 26 R C 2.124 178.463 176.300 0.065 0.000 1.127 26 R CA 1.824 57.983 56.100 0.098 0.000 0.968 26 R CB -0.542 29.804 30.300 0.077 0.000 0.861 26 R HN 0.952 nan 8.270 nan 0.000 0.440 27 E N 0.093 120.324 120.200 0.052 0.000 2.051 27 E HA -0.265 4.086 4.350 0.002 0.000 0.192 27 E C 1.949 178.596 176.600 0.080 0.000 0.991 27 E CA 1.422 57.843 56.400 0.034 0.000 0.799 27 E CB 0.017 29.738 29.700 0.035 0.000 0.748 27 E HN 0.214 nan 8.360 nan 0.000 0.449 28 Q N 0.996 120.881 119.800 0.141 0.000 2.077 28 Q HA -0.159 4.182 4.340 0.002 0.000 0.206 28 Q C 2.162 178.342 176.000 0.301 0.000 0.989 28 Q CA 1.530 57.470 55.803 0.229 0.000 0.853 28 Q CB -0.493 28.420 28.738 0.292 0.000 0.907 28 Q HN 0.390 nan 8.270 nan 0.000 0.418 29 L N -0.557 120.835 121.223 0.282 0.000 2.093 29 L HA -0.170 4.172 4.340 0.002 0.000 0.208 29 L C 1.933 178.921 176.870 0.197 0.000 1.085 29 L CA 1.746 56.779 54.840 0.320 0.000 0.755 29 L CB -0.420 41.811 42.059 0.287 0.000 0.904 29 L HN 0.348 nan 8.230 nan 0.000 0.435 30 T N -0.054 114.480 114.554 -0.033 0.000 2.737 30 T HA -0.215 4.136 4.350 0.002 0.000 0.265 30 T C 1.792 176.408 174.700 -0.139 0.000 1.038 30 T CA 1.734 63.575 62.100 -0.431 0.000 1.144 30 T CB -0.157 68.375 68.868 -0.560 0.000 0.866 30 T HN 0.396 nan 8.240 nan 0.000 0.434 31 I N -0.045 120.525 120.570 -0.001 0.000 2.500 31 I HA -0.126 4.045 4.170 0.002 0.000 0.252 31 I C 2.399 178.618 176.117 0.170 0.000 1.142 31 I CA 1.318 62.636 61.300 0.030 0.000 1.451 31 I CB -0.200 37.818 38.000 0.029 0.000 1.093 31 I HN 0.386 nan 8.210 nan 0.000 0.430 32 H N -0.147 119.066 119.070 0.238 0.000 2.319 32 H HA -0.288 4.270 4.556 0.002 0.000 0.299 32 H C 2.328 177.917 175.328 0.435 0.000 1.092 32 H CA 2.080 58.368 56.048 0.401 0.000 1.302 32 H CB -0.125 30.011 29.762 0.622 0.000 1.373 32 H HN 0.482 nan 8.280 nan 0.000 0.497 33 H N 0.005 119.287 119.070 0.354 0.000 2.333 33 H HA -0.054 4.504 4.556 0.002 0.000 0.302 33 H C 1.771 177.189 175.328 0.150 0.000 1.075 33 H CA 1.393 57.582 56.048 0.235 0.000 1.348 33 H CB 0.405 30.143 29.762 -0.040 0.000 1.393 33 H HN 0.540 nan 8.280 nan 0.000 0.509 34 Q N -0.425 119.347 119.800 -0.047 0.000 2.376 34 Q HA -0.001 4.340 4.340 0.002 0.000 0.206 34 Q C 1.835 177.727 176.000 -0.180 0.000 0.921 34 Q CA 0.237 55.934 55.803 -0.176 0.000 0.911 34 Q CB 0.659 29.330 28.738 -0.111 0.000 1.032 34 Q HN 0.266 nan 8.270 nan 0.000 0.510 35 K N -0.193 120.092 120.400 -0.192 0.000 2.161 35 K HA 0.072 4.394 4.320 0.002 0.000 0.205 35 K C 1.900 178.258 176.600 -0.402 0.000 1.035 35 K CA 0.880 56.973 56.287 -0.324 0.000 0.970 35 K CB -0.242 31.985 32.500 -0.456 0.000 0.866 35 K HN 0.218 nan 8.250 nan 0.000 0.461 36 H N 0.033 118.986 119.070 -0.194 0.000 2.294 36 H HA -0.015 4.543 4.556 0.003 0.000 0.306 36 H C 2.201 177.198 175.328 -0.551 0.000 1.065 36 H CA 1.360 57.165 56.048 -0.406 0.000 1.343 36 H CB -0.414 29.030 29.762 -0.529 0.000 1.396 36 H HN 0.423 nan 8.280 nan 0.000 0.506 37 H N 0.563 119.470 119.070 -0.272 0.000 2.353 37 H HA -0.197 4.360 4.556 0.003 0.000 0.298 37 H C 2.441 177.651 175.328 -0.197 0.000 1.103 37 H CA 1.372 57.267 56.048 -0.256 0.000 1.293 37 H CB 0.452 30.246 29.762 0.054 0.000 1.372 37 H HN 0.163 nan 8.280 nan 0.000 0.501 38 Q N 0.776 120.492 119.800 -0.141 0.000 2.096 38 Q HA -0.133 4.208 4.340 0.002 0.000 0.204 38 Q C 2.325 178.223 176.000 -0.169 0.000 0.982 38 Q CA 1.808 57.504 55.803 -0.177 0.000 0.850 38 Q CB -0.503 28.120 28.738 -0.193 0.000 0.901 38 Q HN 0.545 nan 8.270 nan 0.000 0.422 39 A N -0.775 121.878 122.820 -0.278 0.000 1.933 39 A HA -0.179 4.143 4.320 0.002 0.000 0.218 39 A C 1.718 179.188 177.584 -0.190 0.000 1.175 39 A CA 1.573 53.452 52.037 -0.263 0.000 0.628 39 A CB -0.879 17.930 19.000 -0.318 0.000 0.814 39 A HN 0.540 nan 8.150 nan 0.000 0.444 40 Y N -0.416 119.932 120.300 0.080 0.000 2.263 40 Y HA -0.076 4.476 4.550 0.003 0.000 0.292 40 Y C 2.581 178.470 175.900 -0.020 0.000 1.130 40 Y CA 0.404 58.565 58.100 0.100 0.000 1.179 40 Y CB -1.192 37.297 38.460 0.049 0.000 0.998 40 Y HN 0.067 nan 8.280 nan 0.000 0.532 41 V N 0.660 120.657 119.914 0.139 0.000 2.252 41 V HA -0.329 3.793 4.120 0.002 0.000 0.249 41 V C 1.972 178.060 176.094 -0.009 0.000 1.056 41 V CA 2.370 64.703 62.300 0.054 0.000 1.022 41 V CB -0.585 31.276 31.823 0.063 0.000 0.641 41 V HN 0.368 nan 8.190 nan 0.000 0.445 42 D N 0.199 120.565 120.400 -0.056 0.000 2.144 42 D HA -0.087 4.555 4.640 0.002 0.000 0.200 42 D C 2.167 178.382 176.300 -0.142 0.000 0.978 42 D CA 1.527 55.479 54.000 -0.080 0.000 0.833 42 D CB -0.591 40.158 40.800 -0.085 0.000 0.961 42 D HN 0.493 nan 8.370 nan 0.000 0.470 43 G N 1.252 109.857 108.800 -0.324 0.000 2.459 43 G HA2 -0.230 3.731 3.960 0.002 0.000 0.217 43 G HA3 -0.230 3.731 3.960 0.002 0.000 0.217 43 G C 1.767 176.443 174.900 -0.374 0.000 1.183 43 G CA 1.490 46.126 45.100 -0.773 0.000 0.776 43 G HN 0.393 nan 8.290 nan 0.000 0.552 44 A N 0.966 123.674 122.820 -0.186 0.000 1.933 44 A HA -0.094 4.228 4.320 0.002 0.000 0.218 44 A C 2.298 179.990 177.584 0.180 0.000 1.175 44 A CA 1.944 54.017 52.037 0.060 0.000 0.628 44 A CB -0.408 18.538 19.000 -0.090 0.000 0.814 44 A HN 0.366 nan 8.150 nan 0.000 0.444 45 N N 0.395 119.195 118.700 0.166 0.000 2.171 45 N HA -0.063 4.679 4.740 0.002 0.000 0.184 45 N C 1.943 177.541 175.510 0.146 0.000 1.021 45 N CA 1.471 54.663 53.050 0.238 0.000 0.854 45 N CB -0.635 37.924 38.487 0.121 0.000 0.994 45 N HN 0.440 nan 8.380 nan 0.000 0.426 46 A N 1.117 123.968 122.820 0.050 0.000 1.948 46 A HA -0.137 4.185 4.320 0.002 0.000 0.220 46 A C 2.211 179.849 177.584 0.090 0.000 1.177 46 A CA 1.164 53.225 52.037 0.040 0.000 0.636 46 A CB -0.658 18.349 19.000 0.011 0.000 0.815 46 A HN 0.245 nan 8.150 nan 0.000 0.449 47 L N -0.474 120.820 121.223 0.117 0.000 2.095 47 L HA 0.026 4.367 4.340 0.002 0.000 0.204 47 L C 2.251 179.209 176.870 0.147 0.000 1.080 47 L CA 1.355 56.278 54.840 0.138 0.000 0.759 47 L CB -0.486 41.677 42.059 0.174 0.000 0.914 47 L HN 0.394 nan 8.230 nan 0.000 0.439 48 L N -0.708 120.627 121.223 0.186 0.000 2.012 48 L HA -0.252 4.089 4.340 0.002 0.000 0.210 48 L C 2.792 179.776 176.870 0.190 0.000 1.073 48 L CA 1.530 56.479 54.840 0.182 0.000 0.748 48 L CB -0.562 41.630 42.059 0.223 0.000 0.891 48 L HN 0.261 nan 8.230 nan 0.000 0.431 49 R N -0.064 120.583 120.500 0.244 0.000 2.081 49 R HA -0.194 4.148 4.340 0.002 0.000 0.235 49 R C 2.342 178.712 176.300 0.116 0.000 1.131 49 R CA 1.326 57.545 56.100 0.197 0.000 0.960 49 R CB -0.283 30.096 30.300 0.133 0.000 0.856 49 R HN 0.298 nan 8.270 nan 0.000 0.436 50 K N 1.181 121.640 120.400 0.099 0.000 2.020 50 K HA -0.167 4.155 4.320 0.002 0.000 0.212 50 K C 2.061 178.703 176.600 0.070 0.000 1.050 50 K CA 1.413 57.746 56.287 0.076 0.000 0.929 50 K CB -0.106 32.440 32.500 0.077 0.000 0.714 50 K HN 0.136 nan 8.250 nan 0.000 0.443 51 L N 0.775 122.044 121.223 0.077 0.000 2.093 51 L HA -0.188 4.153 4.340 0.002 0.000 0.208 51 L C 2.129 179.029 176.870 0.051 0.000 1.085 51 L CA 1.046 55.922 54.840 0.061 0.000 0.755 51 L CB -0.519 41.578 42.059 0.063 0.000 0.904 51 L HN 0.278 nan 8.230 nan 0.000 0.435 52 D N 0.184 120.619 120.400 0.059 0.000 2.097 52 D HA -0.210 4.431 4.640 0.002 0.000 0.195 52 D C 2.036 178.364 176.300 0.046 0.000 0.989 52 D CA 1.222 55.251 54.000 0.048 0.000 0.827 52 D CB -0.021 40.820 40.800 0.068 0.000 0.966 52 D HN 0.347 nan 8.370 nan 0.000 0.456 53 E N 0.360 120.593 120.200 0.054 0.000 2.058 53 E HA -0.176 4.176 4.350 0.002 0.000 0.194 53 E C 2.055 178.676 176.600 0.034 0.000 0.997 53 E CA 1.078 57.504 56.400 0.043 0.000 0.801 53 E CB -0.022 29.704 29.700 0.043 0.000 0.746 53 E HN 0.185 nan 8.360 nan 0.000 0.450 54 A N 0.859 123.700 122.820 0.036 0.000 1.972 54 A HA -0.181 4.140 4.320 0.002 0.000 0.219 54 A C 2.012 179.611 177.584 0.025 0.000 1.169 54 A CA 1.302 53.357 52.037 0.030 0.000 0.635 54 A CB -0.302 18.718 19.000 0.033 0.000 0.810 54 A HN 0.098 nan 8.150 nan 0.000 0.446 55 R N -0.353 120.162 120.500 0.025 0.000 2.090 55 R HA -0.059 4.283 4.340 0.002 0.000 0.228 55 R C 2.043 178.354 176.300 0.017 0.000 1.110 55 R CA 1.439 57.550 56.100 0.020 0.000 0.973 55 R CB -0.236 30.075 30.300 0.017 0.000 0.869 55 R HN 0.675 nan 8.270 nan 0.000 0.440 56 E N 0.276 120.488 120.200 0.020 0.000 2.106 56 E HA -0.119 4.233 4.350 0.002 0.000 0.192 56 E C 1.587 178.197 176.600 0.016 0.000 0.984 56 E CA 1.528 57.938 56.400 0.018 0.000 0.806 56 E CB 0.055 29.768 29.700 0.022 0.000 0.750 56 E HN 0.286 nan 8.360 nan 0.000 0.458 57 S N 0.472 116.183 115.700 0.018 0.000 2.605 57 S HA 0.009 4.480 4.470 0.002 0.000 0.217 57 S C 0.398 175.007 174.600 0.015 0.000 0.958 57 S CA 0.314 58.524 58.200 0.016 0.000 0.919 57 S CB 0.125 63.335 63.200 0.017 0.000 0.780 57 S HN 0.188 nan 8.310 nan 0.000 0.507 58 D N 1.754 122.163 120.400 0.015 0.000 2.702 58 D HA -0.163 4.478 4.640 0.002 0.000 0.233 58 D C 0.187 176.495 176.300 0.015 0.000 1.164 58 D CA 1.370 55.378 54.000 0.014 0.000 0.638 58 D CB -1.504 39.303 40.800 0.012 0.000 1.041 58 D HN 0.745 nan 8.370 nan 0.000 0.422 59 T N -2.946 111.618 114.554 0.017 0.000 2.948 59 T HA 0.601 4.953 4.350 0.002 0.000 0.285 59 T C 0.030 174.741 174.700 0.019 0.000 1.019 59 T CA -1.102 61.008 62.100 0.017 0.000 1.013 59 T CB 1.486 70.365 68.868 0.018 0.000 1.117 59 T HN -0.058 nan 8.240 nan 0.000 0.533 60 D N 0.735 121.146 120.400 0.018 0.000 2.341 60 D HA 0.475 5.116 4.640 0.002 0.000 0.245 60 D C 0.272 176.586 176.300 0.023 0.000 1.106 60 D CA -0.313 53.698 54.000 0.019 0.000 0.905 60 D CB 1.221 42.031 40.800 0.017 0.000 1.202 60 D HN 0.691 nan 8.370 nan 0.000 0.426 61 V N -1.490 118.440 119.914 0.026 0.000 3.074 61 V HA 0.462 4.583 4.120 0.002 0.000 0.314 61 V C -0.270 175.841 176.094 0.029 0.000 1.117 61 V CA -1.131 61.187 62.300 0.030 0.000 1.014 61 V CB 2.119 33.964 31.823 0.036 0.000 1.057 61 V HN 0.289 nan 8.190 nan 0.000 0.438 62 D N 1.750 122.168 120.400 0.031 0.000 2.416 62 D HA 0.171 4.813 4.640 0.002 0.000 0.240 62 D C 1.131 177.453 176.300 0.036 0.000 1.250 62 D CA 0.166 54.183 54.000 0.030 0.000 0.967 62 D CB 0.465 41.282 40.800 0.028 0.000 1.059 62 D HN 0.730 nan 8.370 nan 0.000 0.512 63 I N 1.031 121.621 120.570 0.034 0.000 2.876 63 I HA -0.004 4.167 4.170 0.002 0.000 0.264 63 I C 2.061 178.203 176.117 0.041 0.000 1.204 63 I CA 0.153 61.477 61.300 0.040 0.000 1.485 63 I CB 0.000 38.022 38.000 0.036 0.000 1.103 63 I HN 0.104 nan 8.210 nan 0.000 0.446 64 K N 2.123 122.543 120.400 0.033 0.000 2.001 64 K HA -0.218 4.103 4.320 0.002 0.000 0.214 64 K C 2.273 178.895 176.600 0.037 0.000 1.050 64 K CA 2.123 58.429 56.287 0.031 0.000 0.934 64 K CB -0.355 32.158 32.500 0.023 0.000 0.718 64 K HN 0.459 nan 8.250 nan 0.000 0.443 65 A N 0.981 123.822 122.820 0.036 0.000 1.883 65 A HA -0.156 4.165 4.320 0.002 0.000 0.217 65 A C 2.386 180.006 177.584 0.060 0.000 1.186 65 A CA 2.226 54.287 52.037 0.040 0.000 0.624 65 A CB -1.087 17.935 19.000 0.036 0.000 0.822 65 A HN 0.565 nan 8.150 nan 0.000 0.444 66 A N -0.267 122.593 122.820 0.066 0.000 1.865 66 A HA -0.106 4.215 4.320 0.002 0.000 0.217 66 A C 2.186 179.830 177.584 0.100 0.000 1.191 66 A CA 1.695 53.784 52.037 0.087 0.000 0.623 66 A CB -0.683 18.363 19.000 0.077 0.000 0.826 66 A HN 0.492 nan 8.150 nan 0.000 0.444 67 L N -1.114 120.159 121.223 0.082 0.000 2.156 67 L HA -0.139 4.202 4.340 0.002 0.000 0.208 67 L C 2.550 179.477 176.870 0.094 0.000 1.095 67 L CA 1.307 56.198 54.840 0.086 0.000 0.770 67 L CB -0.503 41.596 42.059 0.067 0.000 0.914 67 L HN 0.386 nan 8.230 nan 0.000 0.439 68 K N 0.279 120.727 120.400 0.080 0.000 2.026 68 K HA -0.243 4.079 4.320 0.002 0.000 0.208 68 K C 2.042 178.712 176.600 0.117 0.000 1.048 68 K CA 1.627 57.962 56.287 0.079 0.000 0.929 68 K CB -0.083 32.444 32.500 0.045 0.000 0.713 68 K HN 0.280 nan 8.250 nan 0.000 0.439 69 E N 0.841 121.116 120.200 0.124 0.000 2.072 69 E HA -0.188 4.163 4.350 0.002 0.000 0.191 69 E C 2.052 178.817 176.600 0.276 0.000 0.985 69 E CA 0.587 57.096 56.400 0.181 0.000 0.801 69 E CB 0.053 29.868 29.700 0.192 0.000 0.750 69 E HN 0.085 nan 8.360 nan 0.000 0.452 70 L N 0.912 122.271 121.223 0.227 0.000 2.042 70 L HA -0.195 4.147 4.340 0.002 0.000 0.210 70 L C 2.435 179.419 176.870 0.191 0.000 1.076 70 L CA 2.378 57.352 54.840 0.224 0.000 0.749 70 L CB -0.658 41.501 42.059 0.167 0.000 0.893 70 L HN 0.207 nan 8.230 nan 0.000 0.432 71 S N -1.379 114.418 115.700 0.163 0.000 2.402 71 S HA -0.231 4.241 4.470 0.002 0.000 0.229 71 S C 2.056 176.739 174.600 0.139 0.000 1.021 71 S CA 1.030 59.306 58.200 0.128 0.000 0.974 71 S CB -1.224 62.042 63.200 0.111 0.000 0.800 71 S HN 0.471 nan 8.310 nan 0.000 0.484 72 F N 2.608 122.579 119.950 0.034 0.000 2.051 72 F HA -0.040 4.488 4.527 0.002 0.000 0.296 72 F C 2.268 178.065 175.800 -0.005 0.000 1.122 72 F CA 1.968 59.975 58.000 0.012 0.000 1.201 72 F CB -0.844 38.104 39.000 -0.087 0.000 0.978 72 F HN 0.268 nan 8.300 nan 0.000 0.472 73 H N -1.325 117.758 119.070 0.022 0.000 2.395 73 H HA -0.060 4.498 4.556 0.003 0.000 0.299 73 H C 2.262 177.474 175.328 -0.193 0.000 1.070 73 H CA 1.482 57.467 56.048 -0.104 0.000 1.356 73 H CB -0.153 29.708 29.762 0.164 0.000 1.401 73 H HN 0.163 nan 8.280 nan 0.000 0.524 74 V N 0.057 119.967 119.914 -0.006 0.000 2.453 74 V HA -0.146 3.976 4.120 0.002 0.000 0.247 74 V C 2.596 178.634 176.094 -0.095 0.000 1.048 74 V CA 1.688 63.930 62.300 -0.097 0.000 1.049 74 V CB -0.872 30.949 31.823 -0.003 0.000 0.672 74 V HN 0.628 nan 8.190 nan 0.000 0.457 75 G N 0.453 109.168 108.800 -0.142 0.000 2.446 75 G HA2 -0.185 3.776 3.960 0.002 0.000 0.217 75 G HA3 -0.185 3.776 3.960 0.002 0.000 0.217 75 G C 1.668 176.257 174.900 -0.518 0.000 1.168 75 G CA 1.017 45.976 45.100 -0.235 0.000 0.771 75 G HN 0.561 nan 8.290 nan 0.000 0.551 76 G N 0.056 108.309 108.800 -0.911 0.000 2.491 76 G HA2 -0.347 3.614 3.960 0.002 0.000 0.218 76 G HA3 -0.347 3.614 3.960 0.002 0.000 0.218 76 G C 1.647 176.227 174.900 -0.533 0.000 1.180 76 G CA 1.328 45.476 45.100 -1.588 0.000 0.774 76 G HN 0.472 nan 8.290 nan 0.000 0.562 77 Y N 1.089 121.202 120.300 -0.310 0.000 2.097 77 Y HA -0.163 4.389 4.550 0.002 0.000 0.282 77 Y C 2.898 178.797 175.900 -0.002 0.000 1.152 77 Y CA 2.032 60.119 58.100 -0.022 0.000 1.136 77 Y CB -0.438 37.915 38.460 -0.179 0.000 0.975 77 Y HN 0.043 nan 8.280 nan 0.000 0.498 78 V N 0.564 120.470 119.914 -0.013 0.000 2.295 78 V HA -0.323 3.798 4.120 0.002 0.000 0.246 78 V C 2.470 178.460 176.094 -0.174 0.000 1.049 78 V CA 2.101 64.395 62.300 -0.010 0.000 1.024 78 V CB -0.773 31.063 31.823 0.021 0.000 0.648 78 V HN 0.466 nan 8.190 nan 0.000 0.447 79 L N -0.968 119.960 121.223 -0.491 0.000 2.056 79 L HA -0.182 4.159 4.340 0.002 0.000 0.207 79 L C 2.544 178.985 176.870 -0.716 0.000 1.078 79 L CA 1.680 56.002 54.840 -0.863 0.000 0.749 79 L CB -0.715 40.274 42.059 -1.783 0.000 0.901 79 L HN 0.397 nan 8.230 nan 0.000 0.433 80 H N -1.019 117.658 119.070 -0.655 0.000 2.387 80 H HA -0.183 4.375 4.556 0.003 0.000 0.299 80 H C 1.876 176.760 175.328 -0.741 0.000 1.090 80 H CA 1.383 56.968 56.048 -0.771 0.000 1.332 80 H CB -0.001 29.063 29.762 -1.164 0.000 1.386 80 H HN 0.090 nan 8.280 nan 0.000 0.516 81 L N -0.381 120.686 121.223 -0.261 0.000 2.012 81 L HA -0.163 4.178 4.340 0.002 0.000 0.210 81 L C 1.507 178.378 176.870 0.001 0.000 1.073 81 L CA 1.664 56.489 54.840 -0.026 0.000 0.748 81 L CB -0.654 41.344 42.059 -0.101 0.000 0.891 81 L HN 0.132 nan 8.230 nan 0.000 0.431 82 F N -1.715 118.161 119.950 -0.123 0.000 2.325 82 F HA -0.139 4.390 4.527 0.003 0.000 0.299 82 F C 2.178 177.997 175.800 0.032 0.000 1.090 82 F CA 1.075 59.054 58.000 -0.035 0.000 1.392 82 F CB -0.778 38.193 39.000 -0.048 0.000 1.053 82 F HN 0.142 nan 8.300 nan 0.000 0.521 83 F N -0.277 119.631 119.950 -0.070 0.000 2.075 83 F HA -0.197 4.331 4.527 0.002 0.000 0.297 83 F C 1.980 177.813 175.800 0.054 0.000 1.113 83 F CA 1.388 59.335 58.000 -0.089 0.000 1.218 83 F CB -1.097 37.700 39.000 -0.337 0.000 0.984 83 F HN -0.011 nan 8.300 nan 0.000 0.472 84 W N 0.232 121.566 121.300 0.057 0.000 2.325 84 W HA -0.143 4.519 4.660 0.004 0.000 0.299 84 W C 2.633 179.103 176.519 -0.083 0.000 1.215 84 W CA 0.617 57.918 57.345 -0.072 0.000 1.244 84 W CB -1.149 28.280 29.460 -0.052 0.000 1.140 84 W HN 0.186 nan 8.180 nan 0.000 0.523 85 G N 0.620 109.507 108.800 0.146 0.000 2.448 85 G HA2 -0.232 3.729 3.960 0.002 0.000 0.218 85 G HA3 -0.232 3.729 3.960 0.002 0.000 0.218 85 G C 0.974 175.896 174.900 0.037 0.000 1.135 85 G CA 0.948 46.066 45.100 0.030 0.000 0.784 85 G HN 0.490 nan 8.290 nan 0.000 0.543 86 N N -0.573 118.162 118.700 0.058 0.000 2.320 86 N HA 0.266 5.007 4.740 0.002 0.000 0.237 86 N C 0.070 175.538 175.510 -0.070 0.000 1.129 86 N CA -0.177 52.875 53.050 0.004 0.000 0.854 86 N CB 0.204 38.717 38.487 0.044 0.000 1.083 86 N HN 0.231 nan 8.380 nan 0.000 0.504 87 M N 0.025 119.620 119.600 -0.007 0.000 2.716 87 M HA 0.620 5.101 4.480 0.002 0.000 0.307 87 M C -0.023 176.327 176.300 0.083 0.000 1.223 87 M CA -0.787 54.478 55.300 -0.059 0.000 0.871 87 M CB 2.580 35.137 32.600 -0.071 0.000 1.739 87 M HN 0.148 nan 8.290 nan 0.000 0.475 88 G N 0.301 109.048 108.800 -0.088 0.000 2.554 88 G HA2 0.575 4.536 3.960 0.002 0.000 0.306 88 G HA3 0.575 4.536 3.960 0.002 0.000 0.306 88 G C -3.362 171.408 174.900 -0.217 0.000 1.320 88 G CA -0.996 44.034 45.100 -0.117 0.000 0.800 88 G HN 0.304 nan 8.290 nan 0.000 0.481 89 P HA 0.211 nan 4.420 nan 0.000 0.263 89 P C 0.881 178.144 177.300 -0.062 0.000 1.175 89 P CA 0.865 63.897 63.100 -0.114 0.000 0.761 89 P CB 1.025 32.686 31.700 -0.064 0.000 0.794 90 A N 3.799 126.611 122.820 -0.014 0.000 1.972 90 A HA -0.211 4.111 4.320 0.002 0.000 0.219 90 A C 1.463 179.052 177.584 0.010 0.000 1.169 90 A CA 2.145 54.183 52.037 0.003 0.000 0.635 90 A CB -1.239 17.852 19.000 0.152 0.000 0.810 90 A HN 0.687 nan 8.150 nan 0.000 0.446 91 D N -1.385 119.026 120.400 0.017 0.000 2.349 91 D HA 0.031 4.672 4.640 0.002 0.000 0.224 91 D C 1.197 177.502 176.300 0.010 0.000 1.029 91 D CA 0.856 54.867 54.000 0.018 0.000 0.879 91 D CB 0.035 40.846 40.800 0.018 0.000 0.906 91 D HN 0.596 nan 8.370 nan 0.000 0.528 92 E N -0.915 119.285 120.200 0.001 0.000 2.539 92 E HA 0.222 4.573 4.350 0.002 0.000 0.215 92 E C -0.143 176.461 176.600 0.006 0.000 0.965 92 E CA -0.176 56.227 56.400 0.005 0.000 1.019 92 E CB 0.732 30.434 29.700 0.004 0.000 1.059 92 E HN 0.273 nan 8.360 nan 0.000 0.496 93 C N -1.144 118.149 119.300 -0.010 0.000 3.327 93 C HA 0.844 5.305 4.460 0.002 0.000 0.366 93 C C 1.087 176.075 174.990 -0.003 0.000 2.438 93 C CA -0.175 58.830 59.018 -0.022 0.000 1.438 93 C CB 0.772 28.453 27.740 -0.098 0.000 2.876 93 C HN 0.545 nan 8.230 nan 0.000 0.483 94 G N -0.083 108.700 108.800 -0.028 0.000 2.562 94 G HA2 0.363 4.324 3.960 0.002 0.000 0.250 94 G HA3 0.363 4.324 3.960 0.002 0.000 0.250 94 G C 0.560 175.612 174.900 0.253 0.000 1.269 94 G CA 0.379 45.521 45.100 0.070 0.000 0.919 94 G HN 2.821 nan 8.290 nan 0.000 0.574 95 G N -0.870 108.040 108.800 0.184 0.000 2.601 95 G HA2 0.287 4.248 3.960 0.002 0.000 0.261 95 G HA3 0.287 4.248 3.960 0.002 0.000 0.261 95 G C 0.034 174.945 174.900 0.018 0.000 1.289 95 G CA 1.531 46.682 45.100 0.085 0.000 0.920 95 G HN 2.207 nan 8.290 nan 0.000 0.571 96 E N 0.258 120.223 120.200 -0.392 0.000 2.320 96 E HA 0.716 5.067 4.350 0.002 0.000 0.264 96 E C -2.631 173.349 176.600 -1.035 0.000 0.923 96 E CA -2.038 53.713 56.400 -1.081 0.000 0.796 96 E CB 2.524 31.192 29.700 -1.721 0.000 1.262 96 E HN 0.559 nan 8.360 nan 0.000 0.428 97 P HA 0.051 nan 4.420 nan 0.000 0.274 97 P C -0.573 176.465 177.300 -0.438 0.000 1.256 97 P CA -0.251 62.364 63.100 -0.809 0.000 0.795 97 P CB 1.079 32.241 31.700 -0.897 0.000 1.038 98 S N -2.063 113.507 115.700 -0.216 0.000 2.806 98 S HA 0.787 5.258 4.470 0.002 0.000 0.306 98 S C 0.314 174.883 174.600 -0.051 0.000 1.167 98 S CA -0.037 58.083 58.200 -0.133 0.000 0.847 98 S CB 0.962 64.104 63.200 -0.096 0.000 1.216 98 S HN 0.940 nan 8.310 nan 0.000 0.532 99 G N 1.241 110.028 108.800 -0.022 0.000 2.598 99 G HA2 -0.242 3.719 3.960 0.002 0.000 0.244 99 G HA3 -0.242 3.719 3.960 0.002 0.000 0.244 99 G C 0.324 175.268 174.900 0.072 0.000 1.302 99 G CA 0.359 45.473 45.100 0.024 0.000 0.903 99 G HN 0.829 nan 8.290 nan 0.000 0.575 100 K N -0.633 119.849 120.400 0.137 0.000 2.063 100 K HA -0.053 4.268 4.320 0.002 0.000 0.208 100 K C 2.683 179.527 176.600 0.405 0.000 1.048 100 K CA 1.653 58.102 56.287 0.270 0.000 0.928 100 K CB -0.257 32.388 32.500 0.243 0.000 0.713 100 K HN 0.347 nan 8.250 nan 0.000 0.442 101 L N 1.343 122.755 121.223 0.314 0.000 2.013 101 L HA -0.218 4.123 4.340 0.002 0.000 0.212 101 L C 2.235 179.080 176.870 -0.042 0.000 1.073 101 L CA 2.030 56.883 54.840 0.022 0.000 0.753 101 L CB -0.792 41.231 42.059 -0.061 0.000 0.890 101 L HN 0.160 nan 8.230 nan 0.000 0.432 102 A N -0.825 121.962 122.820 -0.055 0.000 1.908 102 A HA -0.264 4.057 4.320 0.002 0.000 0.218 102 A C 2.144 179.721 177.584 -0.012 0.000 1.181 102 A CA 2.035 54.013 52.037 -0.100 0.000 0.627 102 A CB -0.690 18.235 19.000 -0.125 0.000 0.818 102 A HN 0.661 nan 8.150 nan 0.000 0.445 103 E N -1.626 118.604 120.200 0.050 0.000 2.072 103 E HA -0.191 4.161 4.350 0.002 0.000 0.191 103 E C 1.865 178.476 176.600 0.017 0.000 0.985 103 E CA 1.409 57.825 56.400 0.028 0.000 0.801 103 E CB -0.316 29.399 29.700 0.025 0.000 0.750 103 E HN 0.789 nan 8.360 nan 0.000 0.452 104 Y N 0.850 121.173 120.300 0.038 0.000 2.242 104 Y HA -0.145 4.405 4.550 0.002 0.000 0.291 104 Y C 2.166 178.097 175.900 0.051 0.000 1.137 104 Y CA 0.974 59.103 58.100 0.049 0.000 1.181 104 Y CB -0.086 38.399 38.460 0.041 0.000 0.989 104 Y HN 0.013 nan 8.280 nan 0.000 0.527 105 I N -0.325 120.331 120.570 0.143 0.000 2.286 105 I HA -0.292 3.879 4.170 0.002 0.000 0.248 105 I C 2.243 178.513 176.117 0.255 0.000 1.115 105 I CA 1.408 62.812 61.300 0.173 0.000 1.392 105 I CB -0.311 37.610 38.000 -0.131 0.000 1.065 105 I HN 0.319 nan 8.210 nan 0.000 0.418 106 E N 1.085 121.361 120.200 0.126 0.000 2.051 106 E HA -0.276 4.075 4.350 0.002 0.000 0.192 106 E C 2.173 178.824 176.600 0.085 0.000 0.991 106 E CA 1.660 58.121 56.400 0.102 0.000 0.799 106 E CB -0.013 29.711 29.700 0.039 0.000 0.748 106 E HN 0.535 nan 8.360 nan 0.000 0.449 107 K N 0.311 120.729 120.400 0.030 0.000 2.167 107 K HA -0.087 4.234 4.320 0.002 0.000 0.203 107 K C 1.340 177.935 176.600 -0.009 0.000 1.052 107 K CA 1.546 57.823 56.287 -0.017 0.000 0.956 107 K CB 0.205 32.644 32.500 -0.103 0.000 0.735 107 K HN -0.080 nan 8.250 nan 0.000 0.451 108 D N -0.133 120.269 120.400 0.004 0.000 2.240 108 D HA 0.006 4.648 4.640 0.002 0.000 0.206 108 D C 1.067 177.164 176.300 -0.337 0.000 0.963 108 D CA 0.913 54.817 54.000 -0.161 0.000 0.863 108 D CB 0.131 40.807 40.800 -0.208 0.000 0.973 108 D HN 0.284 nan 8.370 nan 0.000 0.501 109 F N -0.889 119.130 119.950 0.114 0.000 2.724 109 F HA 0.299 4.831 4.527 0.008 0.000 0.306 109 F C 1.960 177.811 175.800 0.085 0.000 1.100 109 F CA 0.288 58.363 58.000 0.126 0.000 1.255 109 F CB 1.019 40.130 39.000 0.186 0.000 1.072 109 F HN 0.029 nan 8.300 nan 0.000 0.589 110 G N 0.512 109.435 108.800 0.204 0.000 2.383 110 G HA2 -0.251 3.711 3.960 0.002 0.000 0.229 110 G HA3 -0.251 3.711 3.960 0.002 0.000 0.229 110 G C 0.345 175.321 174.900 0.126 0.000 1.089 110 G CA 0.262 45.439 45.100 0.129 0.000 0.640 110 G HN 0.774 nan 8.290 nan 0.000 0.510 111 S N -1.579 114.223 115.700 0.170 0.000 2.611 111 S HA 0.632 5.103 4.470 0.002 0.000 0.268 111 S C 0.305 175.006 174.600 0.169 0.000 1.156 111 S CA 0.366 58.650 58.200 0.139 0.000 0.817 111 S CB 0.943 64.201 63.200 0.097 0.000 1.122 111 S HN 1.198 nan 8.310 nan 0.000 0.466 112 F N 1.777 121.724 119.950 -0.005 0.000 2.134 112 F HA 0.050 4.579 4.527 0.003 0.000 0.299 112 F C 2.112 177.895 175.800 -0.028 0.000 1.097 112 F CA 2.276 60.257 58.000 -0.032 0.000 1.264 112 F CB -0.489 38.440 39.000 -0.119 0.000 1.001 112 F HN 0.781 nan 8.300 nan 0.000 0.479 113 E N 0.172 120.359 120.200 -0.022 0.000 2.049 113 E HA -0.255 4.096 4.350 0.002 0.000 0.198 113 E C 2.232 178.706 176.600 -0.209 0.000 1.007 113 E CA 1.635 57.943 56.400 -0.153 0.000 0.809 113 E CB -0.373 29.304 29.700 -0.038 0.000 0.749 113 E HN 0.188 nan 8.360 nan 0.000 0.450 114 R N 0.001 120.461 120.500 -0.067 0.000 2.094 114 R HA -0.169 4.172 4.340 0.002 0.000 0.239 114 R C 2.120 178.365 176.300 -0.092 0.000 1.137 114 R CA 1.620 57.716 56.100 -0.007 0.000 0.943 114 R CB -1.080 29.300 30.300 0.133 0.000 0.850 114 R HN 0.285 nan 8.270 nan 0.000 0.433 115 F N 1.206 120.951 119.950 -0.343 0.000 2.043 115 F HA -0.235 4.292 4.527 -0.000 0.000 0.297 115 F C 2.375 177.854 175.800 -0.535 0.000 1.121 115 F CA 2.399 59.955 58.000 -0.740 0.000 1.199 115 F CB -0.692 37.748 39.000 -0.932 0.000 0.968 115 F HN 0.056 nan 8.300 nan 0.000 0.478 116 R N 0.523 120.389 120.500 -1.057 0.000 2.103 116 R HA -0.243 4.099 4.340 0.002 0.000 0.242 116 R C 2.514 178.421 176.300 -0.655 0.000 1.142 116 R CA 2.118 57.456 56.100 -1.271 0.000 0.960 116 R CB -0.417 29.066 30.300 -1.363 0.000 0.858 116 R HN 0.427 nan 8.270 nan 0.000 0.439 117 K N 0.285 120.424 120.400 -0.434 0.000 2.044 117 K HA -0.125 4.196 4.320 0.002 0.000 0.204 117 K C 1.766 178.292 176.600 -0.123 0.000 1.049 117 K CA 1.458 57.618 56.287 -0.210 0.000 0.945 117 K CB 0.037 32.450 32.500 -0.145 0.000 0.724 117 K HN 0.239 nan 8.250 nan 0.000 0.440 118 E N -0.182 119.944 120.200 -0.123 0.000 2.077 118 E HA -0.203 4.149 4.350 0.002 0.000 0.193 118 E C 1.860 178.439 176.600 -0.035 0.000 0.989 118 E CA 1.257 57.641 56.400 -0.026 0.000 0.800 118 E CB -0.175 29.586 29.700 0.102 0.000 0.746 118 E HN 0.262 nan 8.360 nan 0.000 0.452 119 F N 1.359 121.121 119.950 -0.314 0.000 2.171 119 F HA -0.196 4.332 4.527 0.001 0.000 0.300 119 F C 2.421 178.206 175.800 -0.026 0.000 1.090 119 F CA 1.259 59.136 58.000 -0.205 0.000 1.293 119 F CB -0.043 38.702 39.000 -0.425 0.000 1.013 119 F HN -0.133 nan 8.300 nan 0.000 0.486 120 S N -0.207 115.574 115.700 0.135 0.000 2.368 120 S HA -0.206 4.266 4.470 0.002 0.000 0.224 120 S C 1.856 176.438 174.600 -0.030 0.000 1.029 120 S CA 1.289 59.566 58.200 0.128 0.000 0.988 120 S CB -0.334 62.984 63.200 0.196 0.000 0.838 120 S HN 0.511 nan 8.310 nan 0.000 0.462 121 Q N 0.840 120.612 119.800 -0.048 0.000 2.124 121 Q HA -0.037 4.305 4.340 0.002 0.000 0.202 121 Q C 2.474 178.411 176.000 -0.105 0.000 0.977 121 Q CA 1.329 57.094 55.803 -0.063 0.000 0.850 121 Q CB -0.364 28.349 28.738 -0.042 0.000 0.901 121 Q HN 0.591 nan 8.270 nan 0.000 0.429 122 A N 1.147 123.876 122.820 -0.153 0.000 1.933 122 A HA -0.107 4.215 4.320 0.002 0.000 0.218 122 A C 2.257 179.695 177.584 -0.243 0.000 1.175 122 A CA 1.594 53.512 52.037 -0.198 0.000 0.628 122 A CB -0.600 18.242 19.000 -0.263 0.000 0.814 122 A HN 0.393 nan 8.150 nan 0.000 0.444 123 A N -0.028 122.613 122.820 -0.298 0.000 1.855 123 A HA 0.039 4.361 4.320 0.002 0.000 0.213 123 A C 2.103 179.576 177.584 -0.184 0.000 1.195 123 A CA 1.308 53.183 52.037 -0.271 0.000 0.610 123 A CB -0.551 18.276 19.000 -0.289 0.000 0.837 123 A HN 0.449 nan 8.150 nan 0.000 0.444 124 I N 0.877 121.361 120.570 -0.143 0.000 2.226 124 I HA -0.216 3.955 4.170 0.002 0.000 0.245 124 I C 2.559 178.611 176.117 -0.108 0.000 1.100 124 I CA 1.740 62.969 61.300 -0.118 0.000 1.374 124 I CB -0.283 37.667 38.000 -0.084 0.000 1.057 124 I HN 0.492 nan 8.210 nan 0.000 0.413 125 S N 0.869 116.507 115.700 -0.102 0.000 2.603 125 S HA 0.255 4.726 4.470 0.002 0.000 0.220 125 S C 1.102 175.643 174.600 -0.099 0.000 0.967 125 S CA -0.151 57.996 58.200 -0.087 0.000 0.920 125 S CB -0.374 62.782 63.200 -0.074 0.000 0.773 125 S HN 0.255 nan 8.310 nan 0.000 0.529 126 A N 2.074 124.821 122.820 -0.122 0.000 2.548 126 A HA 0.206 4.527 4.320 0.002 0.000 0.247 126 A C 0.232 177.732 177.584 -0.141 0.000 1.067 126 A CA -0.203 51.754 52.037 -0.135 0.000 0.757 126 A CB -0.128 18.775 19.000 -0.163 0.000 0.996 126 A HN 0.611 nan 8.150 nan 0.000 0.504 127 E N 2.370 122.488 120.200 -0.136 0.000 2.104 127 E HA 0.416 4.768 4.350 0.002 0.000 0.278 127 E C 1.061 177.546 176.600 -0.192 0.000 1.127 127 E CA 0.620 56.937 56.400 -0.139 0.000 0.897 127 E CB 0.221 29.851 29.700 -0.116 0.000 1.043 127 E HN 1.232 nan 8.360 nan 0.000 0.410 128 G N 3.378 112.053 108.800 -0.209 0.000 2.553 128 G HA2 -0.278 3.683 3.960 0.002 0.000 0.242 128 G HA3 -0.278 3.683 3.960 0.002 0.000 0.242 128 G C -0.125 174.513 174.900 -0.437 0.000 1.277 128 G CA -0.417 44.504 45.100 -0.297 0.000 0.910 128 G HN 0.504 nan 8.290 nan 0.000 0.576 129 S N 0.827 116.109 115.700 -0.696 0.000 2.549 129 S HA 0.574 5.046 4.470 0.002 0.000 0.286 129 S C 0.852 174.902 174.600 -0.916 0.000 1.314 129 S CA 1.066 58.529 58.200 -1.228 0.000 1.062 129 S CB 0.903 62.746 63.200 -2.261 0.000 0.865 129 S HN 2.259 nan 8.310 nan 0.000 0.498 130 G N 1.145 109.480 108.800 -0.776 0.000 2.336 130 G HA2 0.457 4.418 3.960 0.002 0.000 0.286 130 G HA3 0.457 4.418 3.960 0.002 0.000 0.286 130 G C -2.538 172.182 174.900 -0.302 0.000 1.269 130 G CA -0.965 43.974 45.100 -0.268 0.000 0.873 130 G HN 0.574 nan 8.290 nan 0.000 0.494 131 W N -0.379 120.865 121.300 -0.094 0.000 3.107 131 W HA 0.751 5.412 4.660 0.001 0.000 0.331 131 W C 0.042 176.447 176.519 -0.189 0.000 1.204 131 W CA -0.369 56.895 57.345 -0.134 0.000 1.184 131 W CB 2.284 31.683 29.460 -0.102 0.000 1.421 131 W HN 0.944 nan 8.180 nan 0.000 0.544 132 A N 1.692 124.472 122.820 -0.067 0.000 2.292 132 A HA 0.864 5.185 4.320 0.002 0.000 0.319 132 A C -1.317 176.286 177.584 0.031 0.000 1.206 132 A CA -0.632 51.238 52.037 -0.278 0.000 0.835 132 A CB 0.781 19.179 19.000 -1.004 0.000 1.164 132 A HN 0.497 nan 8.150 nan 0.000 0.505 133 V N 3.447 123.472 119.914 0.186 0.000 2.577 133 V HA 0.367 4.489 4.120 0.002 0.000 0.303 133 V C -0.692 175.709 176.094 0.511 0.000 1.042 133 V CA -0.551 61.961 62.300 0.353 0.000 0.872 133 V CB 1.527 33.443 31.823 0.155 0.000 0.998 133 V HN 0.877 nan 8.190 nan 0.000 0.423 134 L N 4.343 125.903 121.223 0.562 0.000 2.312 134 L HA 0.864 5.206 4.340 0.002 0.000 0.281 134 L C 0.151 177.226 176.870 0.341 0.000 1.070 134 L CA 1.227 56.360 54.840 0.488 0.000 0.805 134 L CB 1.637 43.928 42.059 0.385 0.000 1.174 134 L HN 0.912 nan 8.230 nan 0.000 0.434 135 T N 2.764 117.542 114.554 0.373 0.000 2.626 135 T HA 0.503 4.854 4.350 0.002 0.000 0.299 135 T C -2.146 172.764 174.700 0.350 0.000 1.181 135 T CA -0.337 61.968 62.100 0.340 0.000 1.053 135 T CB 0.759 69.871 68.868 0.406 0.000 1.566 135 T HN 0.500 nan 8.240 nan 0.000 0.486 136 Y N 0.371 120.716 120.300 0.075 0.000 2.401 136 Y HA 0.573 5.125 4.550 0.003 0.000 0.330 136 Y C -0.745 174.886 175.900 -0.449 0.000 1.071 136 Y CA -1.414 56.606 58.100 -0.132 0.000 1.049 136 Y CB 1.352 39.802 38.460 -0.017 0.000 1.239 136 Y HN 0.820 nan 8.280 nan 0.000 0.437 137 C N 9.014 127.579 119.300 -1.225 0.000 2.116 137 C HA 0.203 4.665 4.460 0.002 0.000 0.367 137 C C 1.441 175.609 174.990 -1.370 0.000 1.039 137 C CA -0.006 58.297 59.018 -1.192 0.000 1.465 137 C CB -1.638 25.640 27.740 -0.769 0.000 1.783 137 C HN 1.088 nan 8.230 nan 0.000 0.470 138 Q N 2.674 121.626 119.800 -1.414 0.000 2.195 138 Q HA -0.383 3.958 4.340 0.002 0.000 0.220 138 Q C 1.813 177.626 176.000 -0.311 0.000 1.070 138 Q CA 2.341 57.797 55.803 -0.580 0.000 0.945 138 Q CB -0.609 27.951 28.738 -0.297 0.000 1.085 138 Q HN 0.735 nan 8.270 nan 0.000 0.452 139 R N 0.617 120.968 120.500 -0.248 0.000 2.082 139 R HA -0.098 4.243 4.340 0.002 0.000 0.234 139 R C 2.495 178.754 176.300 -0.069 0.000 1.136 139 R CA 2.294 58.338 56.100 -0.093 0.000 0.935 139 R CB -0.668 29.622 30.300 -0.017 0.000 0.842 139 R HN 0.696 nan 8.270 nan 0.000 0.430 140 T N -3.044 111.452 114.554 -0.098 0.000 3.086 140 T HA 0.118 4.469 4.350 0.002 0.000 0.250 140 T C 0.091 174.773 174.700 -0.030 0.000 1.074 140 T CA 0.471 62.554 62.100 -0.028 0.000 0.988 140 T CB 0.026 68.921 68.868 0.044 0.000 0.988 140 T HN 0.376 nan 8.240 nan 0.000 0.530 141 D N 0.968 121.301 120.400 -0.112 0.000 2.746 141 D HA -0.165 4.477 4.640 0.002 0.000 0.236 141 D C -0.442 176.038 176.300 0.300 0.000 1.129 141 D CA 0.552 54.634 54.000 0.137 0.000 0.691 141 D CB -1.156 39.787 40.800 0.238 0.000 1.077 141 D HN 0.656 nan 8.370 nan 0.000 0.432 142 R N -0.026 120.464 120.500 -0.016 0.000 2.621 142 R HA 0.589 4.930 4.340 0.002 0.000 0.292 142 R C -0.220 176.071 176.300 -0.016 0.000 0.969 142 R CA -1.109 55.020 56.100 0.048 0.000 0.887 142 R CB 1.256 31.540 30.300 -0.026 0.000 1.180 142 R HN 0.059 nan 8.270 nan 0.000 0.450 143 L N 3.400 124.771 121.223 0.247 0.000 2.455 143 L HA 0.262 4.603 4.340 0.002 0.000 0.272 143 L C -0.310 176.804 176.870 0.406 0.000 1.174 143 L CA 0.606 55.615 54.840 0.282 0.000 0.869 143 L CB 0.142 42.418 42.059 0.361 0.000 1.130 143 L HN 0.420 nan 8.230 nan 0.000 0.474 144 F N 3.310 123.465 119.950 0.343 0.000 2.492 144 F HA 0.531 5.059 4.527 0.002 0.000 0.327 144 F C 0.299 176.346 175.800 0.413 0.000 1.079 144 F CA -1.119 57.077 58.000 0.326 0.000 0.967 144 F CB 2.074 41.249 39.000 0.291 0.000 1.169 144 F HN 0.242 nan 8.300 nan 0.000 0.472 145 I N 3.934 124.861 120.570 0.595 0.000 2.392 145 I HA 0.371 4.543 4.170 0.002 0.000 0.295 145 I C -0.377 175.903 176.117 0.273 0.000 0.985 145 I CA -0.698 60.889 61.300 0.480 0.000 1.221 145 I CB 1.757 40.045 38.000 0.480 0.000 1.366 145 I HN 0.481 nan 8.210 nan 0.000 0.467 146 M N 4.680 124.411 119.600 0.218 0.000 2.528 146 M HA 0.510 4.991 4.480 0.002 0.000 0.321 146 M C -0.793 175.534 176.300 0.046 0.000 1.153 146 M CA -0.742 54.614 55.300 0.094 0.000 0.951 146 M CB 2.001 34.644 32.600 0.071 0.000 1.705 146 M HN 0.465 nan 8.290 nan 0.000 0.451 147 Q N 2.456 122.257 119.800 0.001 0.000 2.431 147 Q HA 0.467 4.808 4.340 0.002 0.000 0.249 147 Q C -1.682 174.319 176.000 0.000 0.000 1.025 147 Q CA -0.528 55.261 55.803 -0.024 0.000 0.835 147 Q CB 1.358 30.063 28.738 -0.056 0.000 1.207 147 Q HN 0.774 nan 8.270 nan 0.000 0.490 148 V N 4.570 124.515 119.914 0.053 0.000 2.432 148 V HA 0.178 4.299 4.120 0.002 0.000 0.271 148 V C 0.199 176.348 176.094 0.091 0.000 1.046 148 V CA -0.261 62.089 62.300 0.083 0.000 0.945 148 V CB 1.156 33.056 31.823 0.129 0.000 0.992 148 V HN 0.753 nan 8.190 nan 0.000 0.471 149 E N 3.830 124.044 120.200 0.023 0.000 2.319 149 E HA 0.388 4.739 4.350 0.002 0.000 0.268 149 E C 0.230 176.833 176.600 0.007 0.000 1.050 149 E CA -0.561 55.813 56.400 -0.043 0.000 0.878 149 E CB 1.230 30.878 29.700 -0.088 0.000 1.066 149 E HN 0.602 nan 8.360 nan 0.000 0.406 150 K N 0.343 120.667 120.400 -0.126 0.000 1.888 150 K HA -0.282 4.039 4.320 0.002 0.000 0.114 150 K C 0.815 177.575 176.600 0.267 0.000 1.252 150 K CA 1.929 58.203 56.287 -0.021 0.000 0.446 150 K CB -0.686 31.898 32.500 0.140 0.000 0.566 150 K HN 0.639 nan 8.250 nan 0.000 0.937 151 H N 0.508 119.817 119.070 0.399 0.000 2.784 151 H HA 0.171 4.728 4.556 0.002 0.000 0.273 151 H C 0.306 175.622 175.328 -0.020 0.000 1.112 151 H CA 0.758 56.877 56.048 0.119 0.000 1.162 151 H CB 0.281 29.915 29.762 -0.212 0.000 1.586 151 H HN 0.575 nan 8.280 nan 0.000 0.548 152 N N -0.694 118.093 118.700 0.146 0.000 2.066 152 N HA 0.002 4.744 4.740 0.002 0.000 0.223 152 N C -0.917 174.632 175.510 0.065 0.000 1.403 152 N CA 0.099 53.203 53.050 0.089 0.000 0.766 152 N CB 0.243 38.807 38.487 0.127 0.000 1.207 152 N HN -0.144 nan 8.380 nan 0.000 0.545 153 V N 1.720 121.667 119.914 0.055 0.000 2.555 153 V HA 0.447 4.569 4.120 0.002 0.000 0.302 153 V C -0.124 175.971 176.094 0.002 0.000 1.038 153 V CA -0.665 61.648 62.300 0.021 0.000 0.887 153 V CB 1.458 33.286 31.823 0.008 0.000 0.991 153 V HN 0.294 nan 8.190 nan 0.000 0.434 154 N N 1.073 119.764 118.700 -0.014 0.000 2.738 154 N HA -0.146 4.595 4.740 0.002 0.000 0.249 154 N C -0.555 174.937 175.510 -0.030 0.000 1.047 154 N CA 1.187 54.220 53.050 -0.029 0.000 0.707 154 N CB -0.803 37.663 38.487 -0.034 0.000 0.937 154 N HN 0.823 nan 8.380 nan 0.000 0.545 155 V N -0.993 118.904 119.914 -0.027 0.000 2.581 155 V HA 0.604 4.725 4.120 0.002 0.000 0.303 155 V C 0.527 176.584 176.094 -0.061 0.000 1.041 155 V CA -0.998 61.281 62.300 -0.036 0.000 0.907 155 V CB 1.808 33.616 31.823 -0.024 0.000 0.994 155 V HN 0.170 nan 8.190 nan 0.000 0.442 156 I N 8.401 128.902 120.570 -0.114 0.000 2.363 156 I HA 0.314 4.486 4.170 0.002 0.000 0.292 156 I C -1.803 174.266 176.117 -0.080 0.000 1.075 156 I CA -1.572 59.603 61.300 -0.208 0.000 1.333 156 I CB 1.115 38.774 38.000 -0.567 0.000 1.415 156 I HN 0.569 nan 8.210 nan 0.000 0.502 157 P HA -0.093 nan 4.420 nan 0.000 0.266 157 P C 0.430 177.901 177.300 0.286 0.000 1.195 157 P CA 0.539 63.704 63.100 0.109 0.000 0.768 157 P CB 0.610 32.361 31.700 0.086 0.000 0.838 158 H N -0.714 118.453 119.070 0.162 0.000 4.407 158 H HA -0.165 4.392 4.556 0.002 0.000 0.114 158 H C -0.505 175.007 175.328 0.307 0.000 0.643 158 H CA 0.449 56.623 56.048 0.210 0.000 1.216 158 H CB -1.393 28.497 29.762 0.213 0.000 0.587 158 H HN 0.241 nan 8.280 nan 0.000 0.633 159 F N 3.422 123.398 119.950 0.043 0.000 2.471 159 F HA 0.336 4.864 4.527 0.000 0.000 0.353 159 F C 1.364 177.144 175.800 -0.034 0.000 1.113 159 F CA 0.332 58.339 58.000 0.012 0.000 1.262 159 F CB 0.436 39.486 39.000 0.084 0.000 1.146 159 F HN -0.007 nan 8.300 nan 0.000 0.578 160 R N 3.268 123.818 120.500 0.083 0.000 2.643 160 R HA 0.577 4.918 4.340 0.002 0.000 0.272 160 R C -0.729 175.588 176.300 0.028 0.000 0.995 160 R CA -0.997 55.110 56.100 0.012 0.000 1.032 160 R CB 1.591 31.892 30.300 0.003 0.000 1.126 160 R HN 0.521 nan 8.270 nan 0.000 0.505 161 I N 2.833 123.338 120.570 -0.108 0.000 2.342 161 I HA 0.056 4.228 4.170 0.002 0.000 0.291 161 I C 1.236 177.401 176.117 0.080 0.000 1.010 161 I CA -0.049 61.159 61.300 -0.154 0.000 1.308 161 I CB 0.913 38.484 38.000 -0.715 0.000 1.400 161 I HN 0.454 nan 8.210 nan 0.000 0.488 162 L N 6.111 127.426 121.223 0.153 0.000 2.435 162 L HA 0.375 4.716 4.340 0.002 0.000 0.195 162 L C 0.248 177.251 176.870 0.220 0.000 1.072 162 L CA 0.436 55.398 54.840 0.204 0.000 0.833 162 L CB 0.435 42.587 42.059 0.155 0.000 1.081 162 L HN 0.439 nan 8.230 nan 0.000 0.485 163 L N 0.333 121.685 121.223 0.216 0.000 2.422 163 L HA 0.634 4.975 4.340 0.002 0.000 0.264 163 L C -1.770 175.289 176.870 0.315 0.000 0.984 163 L CA -0.413 54.559 54.840 0.220 0.000 0.819 163 L CB 2.948 45.087 42.059 0.133 0.000 1.330 163 L HN -0.264 nan 8.230 nan 0.000 0.410 164 V N 4.669 124.800 119.914 0.362 0.000 2.733 164 V HA 0.461 4.582 4.120 0.002 0.000 0.306 164 V C -1.202 175.154 176.094 0.435 0.000 1.084 164 V CA -0.554 61.977 62.300 0.385 0.000 0.905 164 V CB 2.511 34.481 31.823 0.245 0.000 1.010 164 V HN 0.526 nan 8.190 nan 0.000 0.424 165 L N 4.623 125.996 121.223 0.249 0.000 2.377 165 L HA 0.641 4.983 4.340 0.002 0.000 0.270 165 L C -0.533 176.106 176.870 -0.384 0.000 0.991 165 L CA -0.143 54.579 54.840 -0.196 0.000 0.851 165 L CB 1.433 43.211 42.059 -0.468 0.000 1.218 165 L HN 0.675 nan 8.230 nan 0.000 0.420 166 D N 3.143 122.889 120.400 -1.090 0.000 2.424 166 D HA 0.136 4.778 4.640 0.002 0.000 0.244 166 D C 0.156 176.036 176.300 -0.700 0.000 1.134 166 D CA 0.500 53.560 54.000 -1.566 0.000 0.881 166 D CB 1.607 41.217 40.800 -1.982 0.000 1.191 166 D HN 0.369 nan 8.370 nan 0.000 0.445 167 V N 4.840 124.374 119.914 -0.635 0.000 3.329 167 V HA 0.161 4.282 4.120 0.002 0.000 0.317 167 V C -0.509 175.457 176.094 -0.214 0.000 1.495 167 V CA -0.628 61.512 62.300 -0.266 0.000 1.105 167 V CB -0.457 31.229 31.823 -0.229 0.000 0.985 167 V HN 0.511 nan 8.190 nan 0.000 0.475 168 W N 1.483 122.370 121.300 -0.687 0.000 2.477 168 W HA 0.005 4.666 4.660 0.002 0.000 0.339 168 W C 1.615 177.699 176.519 -0.725 0.000 1.195 168 W CA 0.797 57.705 57.345 -0.729 0.000 1.324 168 W CB 0.269 29.078 29.460 -1.085 0.000 1.170 168 W HN 0.320 nan 8.180 nan 0.000 0.570 169 E N 0.667 120.557 120.200 -0.516 0.000 2.153 169 E HA -0.268 4.084 4.350 0.002 0.000 0.194 169 E C 1.925 178.124 176.600 -0.668 0.000 0.988 169 E CA 1.565 57.484 56.400 -0.801 0.000 0.811 169 E CB -0.311 29.084 29.700 -0.510 0.000 0.746 169 E HN 0.722 nan 8.360 nan 0.000 0.466 170 H N -0.704 118.123 119.070 -0.404 0.000 2.518 170 H HA 0.126 4.684 4.556 0.003 0.000 0.289 170 H C 1.785 176.847 175.328 -0.443 0.000 1.051 170 H CA 0.545 56.357 56.048 -0.394 0.000 1.280 170 H CB 0.022 29.384 29.762 -0.665 0.000 1.380 170 H HN 0.108 nan 8.280 nan 0.000 0.566 171 A N 0.901 123.551 122.820 -0.284 0.000 2.119 171 A HA -0.037 4.284 4.320 0.002 0.000 0.216 171 A C 1.335 178.908 177.584 -0.017 0.000 1.152 171 A CA 0.790 52.704 52.037 -0.204 0.000 0.708 171 A CB -0.461 18.449 19.000 -0.150 0.000 0.805 171 A HN 0.781 nan 8.150 nan 0.000 0.460 172 Y N -7.450 112.759 120.300 -0.152 0.000 2.710 172 Y HA 0.343 4.894 4.550 0.003 0.000 0.278 172 Y C 1.269 177.250 175.900 0.135 0.000 1.014 172 Y CA -0.701 57.359 58.100 -0.068 0.000 1.227 172 Y CB -0.365 37.684 38.460 -0.684 0.000 1.408 172 Y HN 0.005 nan 8.280 nan 0.000 0.580 173 Y N 1.529 121.695 120.300 -0.223 0.000 2.352 173 Y HA -0.044 4.507 4.550 0.002 0.000 0.292 173 Y C 2.003 177.941 175.900 0.064 0.000 1.136 173 Y CA 1.767 59.819 58.100 -0.079 0.000 1.227 173 Y CB -0.052 38.294 38.460 -0.191 0.000 0.991 173 Y HN 0.235 nan 8.280 nan 0.000 0.545 174 I N -0.539 120.128 120.570 0.161 0.000 2.252 174 I HA -0.279 3.893 4.170 0.002 0.000 0.245 174 I C 1.588 177.729 176.117 0.040 0.000 1.102 174 I CA 1.523 62.889 61.300 0.110 0.000 1.385 174 I CB -0.240 37.835 38.000 0.124 0.000 1.064 174 I HN 0.126 nan 8.210 nan 0.000 0.414 175 D N -0.416 120.026 120.400 0.071 0.000 2.213 175 D HA -0.078 4.563 4.640 0.002 0.000 0.205 175 D C 1.181 177.252 176.300 -0.381 0.000 0.961 175 D CA 1.411 55.315 54.000 -0.161 0.000 0.853 175 D CB 0.165 40.857 40.800 -0.180 0.000 0.967 175 D HN 0.386 nan 8.370 nan 0.000 0.496 176 Y N -0.266 120.085 120.300 0.086 0.000 2.563 176 Y HA 0.235 4.787 4.550 0.003 0.000 0.250 176 Y C 1.076 176.917 175.900 -0.098 0.000 1.126 176 Y CA -0.593 57.537 58.100 0.050 0.000 1.231 176 Y CB 0.626 39.167 38.460 0.135 0.000 1.288 176 Y HN -0.323 nan 8.280 nan 0.000 0.537 177 R N 1.023 121.391 120.500 -0.221 0.000 3.772 177 R HA -0.323 4.018 4.340 0.002 0.000 0.480 177 R C 1.230 177.071 176.300 -0.765 0.000 0.241 177 R CA 1.821 57.388 56.100 -0.888 0.000 1.508 177 R CB -1.673 28.352 30.300 -0.459 0.000 0.956 177 R HN 0.563 nan 8.270 nan 0.000 0.583 178 N N 1.767 120.259 118.700 -0.347 0.000 2.494 178 N HA -0.035 4.707 4.740 0.002 0.000 0.182 178 N C 0.650 176.224 175.510 0.107 0.000 1.076 178 N CA 0.864 53.956 53.050 0.070 0.000 0.908 178 N CB 0.101 38.657 38.487 0.114 0.000 0.967 178 N HN 0.226 nan 8.380 nan 0.000 0.449 179 V N 2.448 122.397 119.914 0.058 0.000 2.008 179 V HA 0.136 4.257 4.120 0.002 0.000 0.262 179 V C 1.903 177.930 176.094 -0.110 0.000 1.580 179 V CA -0.322 61.991 62.300 0.022 0.000 1.515 179 V CB -0.452 31.417 31.823 0.077 0.000 1.474 179 V HN 0.287 nan 8.190 nan 0.000 0.504 180 R N 3.244 123.591 120.500 -0.254 0.000 2.127 180 R HA -0.149 4.193 4.340 0.002 0.000 0.238 180 R C -0.705 175.384 176.300 -0.352 0.000 1.134 180 R CA 1.760 57.476 56.100 -0.640 0.000 0.975 180 R CB -0.660 29.309 30.300 -0.551 0.000 0.865 180 R HN 0.457 nan 8.270 nan 0.000 0.447 181 P HA -0.093 nan 4.420 nan 0.000 0.218 181 P C 0.305 177.550 177.300 -0.091 0.000 1.149 181 P CA 1.259 64.299 63.100 -0.100 0.000 0.817 181 P CB -0.006 31.665 31.700 -0.048 0.000 0.785 182 D N -1.964 118.373 120.400 -0.105 0.000 2.117 182 D HA -0.175 4.466 4.640 0.002 0.000 0.198 182 D C 1.843 177.916 176.300 -0.378 0.000 0.982 182 D CA 1.081 55.029 54.000 -0.087 0.000 0.828 182 D CB -0.956 39.917 40.800 0.122 0.000 0.967 182 D HN 0.218 nan 8.370 nan 0.000 0.464 183 Y N 1.513 121.262 120.300 -0.918 0.000 2.145 183 Y HA -0.231 4.320 4.550 0.002 0.000 0.286 183 Y C 2.164 177.828 175.900 -0.393 0.000 1.145 183 Y CA 1.278 58.764 58.100 -1.024 0.000 1.148 183 Y CB -0.377 37.525 38.460 -0.931 0.000 0.981 183 Y HN -0.213 nan 8.280 nan 0.000 0.507 184 V N 0.788 120.557 119.914 -0.242 0.000 2.332 184 V HA -0.291 3.830 4.120 0.002 0.000 0.248 184 V C 2.371 178.442 176.094 -0.040 0.000 1.055 184 V CA 2.271 64.458 62.300 -0.188 0.000 1.038 184 V CB -0.757 31.036 31.823 -0.049 0.000 0.651 184 V HN 0.419 nan 8.190 nan 0.000 0.450 185 E N 0.854 121.078 120.200 0.039 0.000 2.072 185 E HA -0.154 4.198 4.350 0.002 0.000 0.191 185 E C 2.139 178.837 176.600 0.164 0.000 0.985 185 E CA 1.653 58.177 56.400 0.207 0.000 0.801 185 E CB -0.561 29.218 29.700 0.132 0.000 0.750 185 E HN 0.496 nan 8.360 nan 0.000 0.452 186 A N -0.030 122.804 122.820 0.024 0.000 1.978 186 A HA -0.147 4.174 4.320 0.002 0.000 0.220 186 A C 2.162 179.696 177.584 -0.083 0.000 1.170 186 A CA 1.397 53.470 52.037 0.060 0.000 0.636 186 A CB -1.009 18.092 19.000 0.168 0.000 0.810 186 A HN 0.480 nan 8.150 nan 0.000 0.448 187 F N -0.674 119.053 119.950 -0.372 0.000 2.171 187 F HA -0.167 4.361 4.527 0.002 0.000 0.300 187 F C 1.709 177.259 175.800 -0.416 0.000 1.090 187 F CA 1.320 59.022 58.000 -0.496 0.000 1.293 187 F CB -0.524 38.053 39.000 -0.705 0.000 1.013 187 F HN 0.397 nan 8.300 nan 0.000 0.486 188 W N 0.897 122.071 121.300 -0.210 0.000 2.611 188 W HA -0.097 4.564 4.660 0.002 0.000 0.251 188 W C 1.971 178.340 176.519 -0.249 0.000 1.265 188 W CA 0.590 57.804 57.345 -0.218 0.000 1.295 188 W CB -0.581 28.905 29.460 0.043 0.000 1.129 188 W HN -0.020 nan 8.180 nan 0.000 0.630 189 N N 0.749 119.339 118.700 -0.183 0.000 2.409 189 N HA -0.030 4.711 4.740 0.002 0.000 0.179 189 N C 1.325 176.607 175.510 -0.380 0.000 1.032 189 N CA 1.438 54.293 53.050 -0.325 0.000 0.898 189 N CB -0.135 37.893 38.487 -0.765 0.000 0.971 189 N HN 0.364 nan 8.380 nan 0.000 0.441 190 I N -2.803 117.483 120.570 -0.473 0.000 4.050 190 I HA 0.253 4.424 4.170 0.002 0.000 0.327 190 I C -0.214 175.586 176.117 -0.529 0.000 1.473 190 I CA -0.338 60.717 61.300 -0.409 0.000 1.124 190 I CB 0.186 37.998 38.000 -0.314 0.000 1.129 190 I HN -0.367 nan 8.210 nan 0.000 0.428 191 V N 3.088 122.544 119.914 -0.764 0.000 2.540 191 V HA -0.028 4.094 4.120 0.002 0.000 0.297 191 V C 0.616 176.320 176.094 -0.651 0.000 1.024 191 V CA 0.301 62.050 62.300 -0.918 0.000 1.105 191 V CB 0.063 31.151 31.823 -1.225 0.000 0.938 191 V HN 0.439 nan 8.190 nan 0.000 0.482 192 N N 4.068 122.482 118.700 -0.477 0.000 2.602 192 N HA 0.140 4.882 4.740 0.002 0.000 0.238 192 N C 0.499 175.885 175.510 -0.207 0.000 1.084 192 N CA -0.257 52.647 53.050 -0.244 0.000 0.952 192 N CB 0.254 38.682 38.487 -0.098 0.000 1.244 192 N HN 0.735 nan 8.380 nan 0.000 0.512 193 W N 2.554 123.854 121.300 0.000 0.000 2.425 193 W HA -0.045 4.616 4.660 0.002 0.000 0.277 193 W C 1.911 178.439 176.519 0.015 0.000 1.231 193 W CA -0.121 57.232 57.345 0.013 0.000 1.248 193 W CB 0.353 29.810 29.460 -0.004 0.000 1.117 193 W HN 0.344 nan 8.180 nan 0.000 0.568 194 K N 0.532 121.052 120.400 0.200 0.000 2.020 194 K HA -0.235 4.087 4.320 0.002 0.000 0.212 194 K C 1.644 178.310 176.600 0.109 0.000 1.050 194 K CA 1.864 58.228 56.287 0.128 0.000 0.929 194 K CB -0.951 31.596 32.500 0.077 0.000 0.714 194 K HN 0.148 nan 8.250 nan 0.000 0.443 195 E N 1.170 121.416 120.200 0.077 0.000 2.077 195 E HA -0.110 4.242 4.350 0.002 0.000 0.193 195 E C 1.972 178.633 176.600 0.102 0.000 0.989 195 E CA 1.092 57.529 56.400 0.060 0.000 0.800 195 E CB -0.192 29.523 29.700 0.024 0.000 0.746 195 E HN 0.030 nan 8.360 nan 0.000 0.452 196 V N 0.878 120.872 119.914 0.133 0.000 2.307 196 V HA -0.234 3.887 4.120 0.002 0.000 0.245 196 V C 2.219 178.445 176.094 0.220 0.000 1.045 196 V CA 2.181 64.593 62.300 0.187 0.000 1.024 196 V CB -0.642 31.322 31.823 0.236 0.000 0.651 196 V HN 0.290 nan 8.190 nan 0.000 0.449 197 E N 0.147 120.487 120.200 0.234 0.000 2.070 197 E HA -0.319 4.032 4.350 0.002 0.000 0.197 197 E C 2.292 178.994 176.600 0.171 0.000 1.004 197 E CA 1.928 58.453 56.400 0.209 0.000 0.805 197 E CB -0.222 29.578 29.700 0.166 0.000 0.744 197 E HN 0.555 nan 8.360 nan 0.000 0.451 198 K N 0.951 121.424 120.400 0.123 0.000 2.002 198 K HA -0.190 4.132 4.320 0.002 0.000 0.209 198 K C 2.158 178.810 176.600 0.086 0.000 1.048 198 K CA 1.386 57.720 56.287 0.079 0.000 0.930 198 K CB -0.002 32.531 32.500 0.054 0.000 0.714 198 K HN -0.035 nan 8.250 nan 0.000 0.438 199 R N -0.432 120.142 120.500 0.123 0.000 2.103 199 R HA -0.180 4.161 4.340 0.002 0.000 0.242 199 R C 2.301 178.700 176.300 0.166 0.000 1.142 199 R CA 1.800 57.990 56.100 0.150 0.000 0.960 199 R CB -0.507 29.918 30.300 0.209 0.000 0.858 199 R HN 0.264 nan 8.270 nan 0.000 0.439 200 F N 2.191 122.133 119.950 -0.014 0.000 2.293 200 F HA -0.071 4.456 4.527 0.002 0.000 0.300 200 F C 1.777 177.482 175.800 -0.157 0.000 1.086 200 F CA 1.220 59.154 58.000 -0.110 0.000 1.375 200 F CB -0.008 38.915 39.000 -0.128 0.000 1.045 200 F HN -0.027 nan 8.300 nan 0.000 0.516 201 E N -0.454 119.665 120.200 -0.135 0.000 2.208 201 E HA -0.144 4.208 4.350 0.002 0.000 0.193 201 E C 1.011 177.487 176.600 -0.207 0.000 0.988 201 E CA 1.036 57.287 56.400 -0.248 0.000 0.828 201 E CB -0.270 29.368 29.700 -0.104 0.000 0.763 201 E HN 0.470 nan 8.360 nan 0.000 0.478 202 D N 0.880 121.214 120.400 -0.110 0.000 2.336 202 D HA -0.004 4.637 4.640 0.002 0.000 0.229 202 D C 1.480 177.728 176.300 -0.086 0.000 1.061 202 D CA 0.438 54.394 54.000 -0.073 0.000 0.875 202 D CB 0.149 40.940 40.800 -0.014 0.000 0.904 202 D HN 0.402 nan 8.370 nan 0.000 0.525 203 I N -4.635 115.838 120.570 -0.162 0.000 3.994 203 I HA 0.359 4.531 4.170 0.002 0.000 0.323 203 I C 0.769 176.721 176.117 -0.274 0.000 1.501 203 I CA -0.580 60.634 61.300 -0.144 0.000 1.112 203 I CB -0.100 37.870 38.000 -0.049 0.000 1.254 203 I HN -0.156 nan 8.210 nan 0.000 0.495 204 L N 0.000 120.983 121.223 -0.401 0.000 2.949 204 L HA 0.000 4.341 4.340 0.002 0.000 0.249 204 L CA 0.000 54.572 54.840 -0.447 0.000 0.813 204 L CB 0.000 41.938 42.059 -0.202 0.000 0.961 204 L HN 0.000 nan 8.230 nan 0.000 0.502