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 3e0h_1_A DATA FIRST_RESID 6 DATA SEQUENCE QFVCELKELA PVPALLIRTQ TTXSELGSLF EAGYHDILQL LAGQGKSPSG DATA SEQUENCE PPFARYFGXS AGTFEVEFGF PVEGGVEGSG RVVTGLTPSG KAASSLYIGP DATA SEQUENCE YGEIEAVYDA LXKWVDDNGF DLSGEAYEIY LDNPAETAPD QLRTRVSLXL DATA SEQUENCE HES 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.709 176.000 -0.485 0.000 1.003 6 Q CA 0.000 55.612 55.803 -0.318 0.000 1.022 6 Q CB 0.000 28.459 28.738 -0.465 0.000 1.108 7 F N 1.312 121.272 119.950 0.017 0.000 2.507 7 F HA 0.611 5.138 4.527 0.001 0.000 0.325 7 F C -0.277 175.515 175.800 -0.014 0.000 1.116 7 F CA -1.375 56.625 58.000 0.001 0.000 0.930 7 F CB 2.200 41.200 39.000 0.000 0.000 1.146 7 F HN -0.169 nan 8.300 nan 0.000 0.447 8 V N 3.159 123.160 119.914 0.145 0.000 2.385 8 V HA 0.262 4.382 4.120 0.000 0.000 0.269 8 V C -0.323 175.748 176.094 -0.039 0.000 1.043 8 V CA -0.517 61.812 62.300 0.048 0.000 0.906 8 V CB 0.643 32.475 31.823 0.015 0.000 0.995 8 V HN 0.845 nan 8.190 nan 0.000 0.467 9 C N 5.020 124.245 119.300 -0.125 0.000 2.382 9 C HA 0.713 5.173 4.460 0.000 0.000 0.327 9 C C 0.176 174.795 174.990 -0.618 0.000 1.250 9 C CA -0.777 57.974 59.018 -0.444 0.000 1.707 9 C CB 0.513 27.889 27.740 -0.608 0.000 2.272 9 C HN 0.900 nan 8.230 nan 0.000 0.506 10 E N 0.878 120.659 120.200 -0.699 0.000 2.367 10 E HA 0.473 4.823 4.350 0.000 0.000 0.273 10 E C -1.435 174.802 176.600 -0.605 0.000 0.903 10 E CA -0.842 55.255 56.400 -0.506 0.000 0.764 10 E CB 2.077 31.642 29.700 -0.225 0.000 1.252 10 E HN 0.484 nan 8.360 nan 0.000 0.446 11 L N 2.314 123.383 121.223 -0.257 0.000 2.290 11 L HA 0.352 4.693 4.340 0.000 0.000 0.284 11 L C -1.104 175.709 176.870 -0.096 0.000 1.078 11 L CA 0.194 54.968 54.840 -0.111 0.000 0.815 11 L CB 0.167 42.381 42.059 0.258 0.000 1.162 11 L HN 0.278 nan 8.230 nan 0.000 0.435 12 K N 4.248 124.567 120.400 -0.135 0.000 2.422 12 K HA 0.405 4.726 4.320 0.000 0.000 0.251 12 K C -1.130 175.424 176.600 -0.076 0.000 0.933 12 K CA -0.596 55.637 56.287 -0.090 0.000 0.798 12 K CB 2.125 34.562 32.500 -0.105 0.000 1.238 12 K HN 0.516 nan 8.250 nan 0.000 0.428 13 E N 3.290 123.463 120.200 -0.045 0.000 2.035 13 E HA 0.241 4.591 4.350 0.000 0.000 0.271 13 E C -0.280 176.295 176.600 -0.042 0.000 0.953 13 E CA -0.480 55.897 56.400 -0.038 0.000 0.777 13 E CB 0.779 30.471 29.700 -0.013 0.000 1.104 13 E HN 0.361 nan 8.360 nan 0.000 0.408 14 L N 2.028 123.217 121.223 -0.057 0.000 2.331 14 L HA 0.322 4.662 4.340 0.000 0.000 0.278 14 L C 0.544 177.376 176.870 -0.063 0.000 1.106 14 L CA -0.500 54.304 54.840 -0.060 0.000 0.824 14 L CB 0.840 42.849 42.059 -0.083 0.000 1.142 14 L HN 0.378 nan 8.230 nan 0.000 0.443 15 A N 6.183 128.971 122.820 -0.053 0.000 2.290 15 A HA 0.700 5.020 4.320 0.000 0.000 0.310 15 A C -2.243 175.302 177.584 -0.064 0.000 1.202 15 A CA -1.352 50.656 52.037 -0.047 0.000 0.837 15 A CB 0.255 19.237 19.000 -0.030 0.000 1.139 15 A HN 0.492 nan 8.150 nan 0.000 0.509 16 P HA 0.458 nan 4.420 nan 0.000 0.284 16 P C -0.494 176.777 177.300 -0.049 0.000 1.253 16 P CA -0.112 62.940 63.100 -0.079 0.000 0.800 16 P CB 1.419 33.074 31.700 -0.075 0.000 0.961 17 V N -0.506 119.380 119.914 -0.047 0.000 3.102 17 V HA 0.661 4.781 4.120 0.000 0.000 0.312 17 V C -2.924 173.173 176.094 0.004 0.000 1.135 17 V CA -3.278 59.014 62.300 -0.014 0.000 1.022 17 V CB 1.308 33.130 31.823 -0.002 0.000 1.056 17 V HN 0.253 nan 8.190 nan 0.000 0.436 18 P HA 0.515 nan 4.420 nan 0.000 0.267 18 P C -0.613 176.738 177.300 0.085 0.000 1.200 18 P CA 0.518 63.644 63.100 0.043 0.000 0.772 18 P CB 0.695 32.417 31.700 0.037 0.000 0.855 19 A N 2.586 125.469 122.820 0.105 0.000 2.606 19 A HA 0.664 4.984 4.320 0.000 0.000 0.293 19 A C -1.635 176.025 177.584 0.127 0.000 1.082 19 A CA -0.623 51.521 52.037 0.178 0.000 0.685 19 A CB 1.000 20.178 19.000 0.297 0.000 1.284 19 A HN 0.428 nan 8.150 nan 0.000 0.408 20 L N 1.626 122.929 121.223 0.133 0.000 2.296 20 L HA 0.675 5.015 4.340 0.000 0.000 0.286 20 L C -1.008 175.865 176.870 0.005 0.000 1.023 20 L CA -0.379 54.498 54.840 0.062 0.000 0.812 20 L CB 1.258 43.358 42.059 0.069 0.000 1.223 20 L HN 0.697 nan 8.230 nan 0.000 0.421 21 L N 4.046 125.226 121.223 -0.071 0.000 2.341 21 L HA 0.634 4.974 4.340 0.000 0.000 0.254 21 L C -0.903 175.784 176.870 -0.306 0.000 1.040 21 L CA -0.659 54.053 54.840 -0.212 0.000 0.837 21 L CB 2.702 44.699 42.059 -0.105 0.000 1.425 21 L HN 0.380 nan 8.230 nan 0.000 0.414 22 I N 1.036 121.277 120.570 -0.549 0.000 2.447 22 I HA 0.437 4.607 4.170 0.000 0.000 0.287 22 I C -0.824 175.106 176.117 -0.313 0.000 1.023 22 I CA -0.412 60.589 61.300 -0.498 0.000 1.083 22 I CB 1.895 39.401 38.000 -0.823 0.000 1.245 22 I HN 0.489 nan 8.210 nan 0.000 0.434 23 R N 3.947 124.379 120.500 -0.113 0.000 2.360 23 R HA 0.672 5.013 4.340 0.000 0.000 0.318 23 R C -0.521 175.791 176.300 0.021 0.000 0.950 23 R CA -0.419 55.678 56.100 -0.005 0.000 0.837 23 R CB 2.314 32.619 30.300 0.007 0.000 1.165 23 R HN 0.569 nan 8.270 nan 0.000 0.458 24 T N 0.449 115.041 114.554 0.063 0.000 2.681 24 T HA 0.295 4.645 4.350 0.000 0.000 0.296 24 T C -1.515 173.191 174.700 0.010 0.000 1.157 24 T CA -0.615 61.503 62.100 0.030 0.000 1.025 24 T CB 1.797 70.684 68.868 0.031 0.000 1.441 24 T HN 0.354 nan 8.240 nan 0.000 0.504 25 Q N 1.141 120.913 119.800 -0.047 0.000 2.353 25 Q HA 0.618 4.958 4.340 0.000 0.000 0.268 25 Q C -0.981 174.888 176.000 -0.218 0.000 1.045 25 Q CA -0.632 55.104 55.803 -0.111 0.000 0.811 25 Q CB 2.170 30.861 28.738 -0.077 0.000 1.305 25 Q HN 0.762 nan 8.270 nan 0.000 0.447 26 T N 0.045 114.332 114.554 -0.445 0.000 2.787 26 T HA 0.612 4.962 4.350 0.000 0.000 0.297 26 T C -0.771 173.465 174.700 -0.774 0.000 1.221 26 T CA -0.231 61.560 62.100 -0.515 0.000 1.006 26 T CB 1.755 70.335 68.868 -0.479 0.000 1.328 26 T HN 0.731 nan 8.240 nan 0.000 0.509 30 E N 1.171 121.327 120.200 -0.074 0.000 2.431 30 E HA 0.344 4.694 4.350 0.000 0.000 0.200 30 E C 1.564 178.068 176.600 -0.161 0.000 0.995 30 E CA 0.240 56.577 56.400 -0.105 0.000 0.915 30 E CB 0.065 29.693 29.700 -0.121 0.000 0.930 30 E HN 0.312 nan 8.360 nan 0.000 0.496 31 L N 1.484 122.597 121.223 -0.183 0.000 2.013 31 L HA -0.147 4.193 4.340 0.000 0.000 0.212 31 L C 2.147 178.796 176.870 -0.369 0.000 1.073 31 L CA 2.361 56.999 54.840 -0.337 0.000 0.753 31 L CB -0.929 41.013 42.059 -0.195 0.000 0.890 31 L HN 0.162 nan 8.230 nan 0.000 0.432 32 G N -1.810 106.899 108.800 -0.151 0.000 2.459 32 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 32 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 32 G C 1.577 176.456 174.900 -0.034 0.000 1.183 32 G CA 0.984 46.053 45.100 -0.050 0.000 0.776 32 G HN 0.494 nan 8.290 nan 0.000 0.552 33 S N 0.251 115.919 115.700 -0.052 0.000 2.402 33 S HA -0.068 4.402 4.470 0.000 0.000 0.229 33 S C 2.125 176.708 174.600 -0.029 0.000 1.021 33 S CA 1.000 59.185 58.200 -0.025 0.000 0.974 33 S CB -0.199 62.983 63.200 -0.030 0.000 0.800 33 S HN 0.276 nan 8.310 nan 0.000 0.484 34 L N 0.921 122.075 121.223 -0.116 0.000 2.027 34 L HA 0.018 4.358 4.340 0.000 0.000 0.206 34 L C 1.811 178.639 176.870 -0.070 0.000 1.074 34 L CA 1.846 56.609 54.840 -0.129 0.000 0.745 34 L CB -0.841 41.039 42.059 -0.298 0.000 0.898 34 L HN 0.139 nan 8.230 nan 0.000 0.433 35 F N 0.580 120.360 119.950 -0.283 0.000 2.134 35 F HA -0.159 4.368 4.527 0.000 0.000 0.299 35 F C 2.658 178.482 175.800 0.041 0.000 1.097 35 F CA 1.479 59.269 58.000 -0.351 0.000 1.264 35 F CB -1.051 37.811 39.000 -0.231 0.000 1.001 35 F HN 0.326 nan 8.300 nan 0.000 0.479 36 E N 0.054 120.403 120.200 0.249 0.000 2.033 36 E HA -0.242 4.109 4.350 0.000 0.000 0.199 36 E C 2.334 179.068 176.600 0.222 0.000 1.011 36 E CA 1.462 57.986 56.400 0.208 0.000 0.815 36 E CB -0.205 29.559 29.700 0.108 0.000 0.755 36 E HN 0.263 nan 8.360 nan 0.000 0.451 37 A N 0.402 123.321 122.820 0.165 0.000 1.897 37 A HA -0.027 4.293 4.320 0.000 0.000 0.215 37 A C 2.391 180.122 177.584 0.246 0.000 1.181 37 A CA 1.592 53.725 52.037 0.161 0.000 0.620 37 A CB -1.022 18.034 19.000 0.093 0.000 0.821 37 A HN 0.460 nan 8.150 nan 0.000 0.443 38 G N -1.651 107.321 108.800 0.287 0.000 2.404 38 G HA2 -0.176 3.784 3.960 0.000 0.000 0.215 38 G HA3 -0.176 3.784 3.960 0.000 0.000 0.215 38 G C 1.443 176.520 174.900 0.294 0.000 1.174 38 G CA 1.112 46.396 45.100 0.307 0.000 0.780 38 G HN 0.486 nan 8.290 nan 0.000 0.537 39 Y N 0.182 120.745 120.300 0.439 0.000 2.274 39 Y HA -0.083 4.467 4.550 0.000 0.000 0.290 39 Y C 2.614 178.708 175.900 0.324 0.000 1.145 39 Y CA 1.075 59.389 58.100 0.357 0.000 1.203 39 Y CB -0.523 38.084 38.460 0.246 0.000 0.984 39 Y HN 0.367 nan 8.280 nan 0.000 0.533 40 H N 0.049 119.320 119.070 0.336 0.000 2.357 40 H HA -0.160 4.397 4.556 0.000 0.000 0.301 40 H C 1.837 177.253 175.328 0.148 0.000 1.082 40 H CA 1.715 57.886 56.048 0.203 0.000 1.342 40 H CB -0.176 29.673 29.762 0.145 0.000 1.389 40 H HN 0.303 nan 8.280 nan 0.000 0.511 41 D N 0.830 121.373 120.400 0.239 0.000 2.103 41 D HA -0.164 4.476 4.640 0.000 0.000 0.190 41 D C 2.590 178.914 176.300 0.040 0.000 0.997 41 D CA 1.570 55.648 54.000 0.130 0.000 0.833 41 D CB -0.459 40.412 40.800 0.118 0.000 0.961 41 D HN 0.494 nan 8.370 nan 0.000 0.447 42 I N 0.292 120.916 120.570 0.089 0.000 2.151 42 I HA -0.291 3.880 4.170 0.000 0.000 0.243 42 I C 2.678 178.799 176.117 0.007 0.000 1.080 42 I CA 0.712 62.064 61.300 0.087 0.000 1.339 42 I CB -0.255 37.892 38.000 0.244 0.000 1.039 42 I HN 0.086 nan 8.210 nan 0.000 0.409 43 L N 0.317 121.525 121.223 -0.025 0.000 2.046 43 L HA -0.244 4.096 4.340 0.000 0.000 0.208 43 L C 2.753 179.509 176.870 -0.190 0.000 1.077 43 L CA 1.515 56.245 54.840 -0.183 0.000 0.747 43 L CB -0.633 41.310 42.059 -0.193 0.000 0.896 43 L HN 0.384 nan 8.230 nan 0.000 0.432 44 Q N -0.028 119.631 119.800 -0.234 0.000 2.167 44 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 44 Q C 1.988 177.930 176.000 -0.096 0.000 0.970 44 Q CA 1.494 57.181 55.803 -0.194 0.000 0.855 44 Q CB -0.828 27.770 28.738 -0.232 0.000 0.911 44 Q HN 0.338 nan 8.270 nan 0.000 0.438 45 L N 0.005 121.187 121.223 -0.070 0.000 2.046 45 L HA -0.023 4.317 4.340 0.000 0.000 0.208 45 L C 2.036 178.878 176.870 -0.047 0.000 1.077 45 L CA 1.649 56.465 54.840 -0.040 0.000 0.747 45 L CB -0.494 41.552 42.059 -0.022 0.000 0.896 45 L HN 0.371 nan 8.230 nan 0.000 0.432 46 L N -0.772 120.412 121.223 -0.066 0.000 2.027 46 L HA -0.164 4.176 4.340 0.000 0.000 0.206 46 L C 2.691 179.519 176.870 -0.069 0.000 1.074 46 L CA 1.206 56.004 54.840 -0.070 0.000 0.745 46 L CB -0.946 41.050 42.059 -0.105 0.000 0.898 46 L HN 0.362 nan 8.230 nan 0.000 0.433 47 A N 0.369 123.139 122.820 -0.084 0.000 1.908 47 A HA -0.178 4.142 4.320 0.000 0.000 0.218 47 A C 2.380 179.935 177.584 -0.047 0.000 1.181 47 A CA 1.855 53.850 52.037 -0.070 0.000 0.627 47 A CB -1.372 17.580 19.000 -0.081 0.000 0.818 47 A HN 0.465 nan 8.150 nan 0.000 0.445 48 G N -1.160 107.615 108.800 -0.043 0.000 2.448 48 G HA2 -0.176 3.785 3.960 0.000 0.000 0.219 48 G HA3 -0.176 3.785 3.960 0.000 0.000 0.219 48 G C 1.406 176.292 174.900 -0.023 0.000 1.127 48 G CA 0.925 46.009 45.100 -0.027 0.000 0.766 48 G HN 0.673 nan 8.290 nan 0.000 0.552 49 Q N -0.524 119.260 119.800 -0.027 0.000 2.280 49 Q HA 0.316 4.656 4.340 0.000 0.000 0.201 49 Q C 1.477 177.463 176.000 -0.023 0.000 0.890 49 Q CA 0.155 55.946 55.803 -0.021 0.000 0.947 49 Q CB 0.566 29.292 28.738 -0.020 0.000 1.081 49 Q HN 0.418 nan 8.270 nan 0.000 0.502 50 G N 1.529 110.313 108.800 -0.028 0.000 2.198 50 G HA2 -0.303 3.657 3.960 0.000 0.000 0.260 50 G HA3 -0.303 3.657 3.960 0.000 0.000 0.260 50 G C -0.115 174.766 174.900 -0.031 0.000 1.025 50 G CA 0.645 45.729 45.100 -0.027 0.000 0.769 50 G HN 0.224 nan 8.290 nan 0.000 0.507 51 K N -0.559 119.817 120.400 -0.040 0.000 2.331 51 K HA 0.872 5.192 4.320 0.000 0.000 0.238 51 K C 0.201 176.760 176.600 -0.068 0.000 1.058 51 K CA -0.100 56.160 56.287 -0.044 0.000 0.871 51 K CB 1.861 34.340 32.500 -0.035 0.000 1.292 51 K HN 0.553 nan 8.250 nan 0.000 0.470 52 S N -0.816 114.839 115.700 -0.074 0.000 2.638 52 S HA 0.653 5.124 4.470 0.000 0.000 0.274 52 S C -2.919 171.613 174.600 -0.114 0.000 1.157 52 S CA -1.481 56.649 58.200 -0.116 0.000 0.826 52 S CB 1.379 64.518 63.200 -0.103 0.000 1.139 52 S HN 0.236 nan 8.310 nan 0.000 0.474 53 P HA 0.279 nan 4.420 nan 0.000 0.271 53 P C 0.342 177.632 177.300 -0.017 0.000 1.233 53 P CA -0.447 62.584 63.100 -0.114 0.000 0.789 53 P CB 0.499 32.024 31.700 -0.291 0.000 0.951 54 S N -1.038 114.695 115.700 0.054 0.000 2.559 54 S HA 0.509 4.980 4.470 0.000 0.000 0.226 54 S C 0.584 175.234 174.600 0.083 0.000 1.000 54 S CA 0.012 58.244 58.200 0.053 0.000 0.948 54 S CB -0.172 63.057 63.200 0.048 0.000 0.870 54 S HN 0.649 nan 8.310 nan 0.000 0.497 55 G N 1.716 110.601 108.800 0.142 0.000 2.649 55 G HA2 0.618 4.578 3.960 0.000 0.000 0.290 55 G HA3 0.618 4.578 3.960 0.000 0.000 0.290 55 G C -3.476 171.574 174.900 0.250 0.000 1.426 55 G CA -1.305 43.892 45.100 0.162 0.000 0.794 55 G HN 0.054 nan 8.290 nan 0.000 0.483 56 P HA 0.291 nan 4.420 nan 0.000 0.272 56 P C -2.589 174.843 177.300 0.220 0.000 1.223 56 P CA -1.047 62.173 63.100 0.200 0.000 0.784 56 P CB 0.994 32.752 31.700 0.097 0.000 0.923 57 P HA 0.144 nan 4.420 nan 0.000 0.272 57 P C -0.774 176.511 177.300 -0.026 0.000 1.223 57 P CA 0.388 63.246 63.100 -0.403 0.000 0.784 57 P CB 0.249 31.361 31.700 -0.979 0.000 0.923 58 F N -1.200 118.735 119.950 -0.026 0.000 2.685 58 F HA 0.854 5.381 4.527 0.000 0.000 0.315 58 F C -1.861 174.054 175.800 0.192 0.000 1.126 58 F CA -1.540 56.458 58.000 -0.003 0.000 0.950 58 F CB 0.997 40.037 39.000 0.066 0.000 1.360 58 F HN 0.508 nan 8.300 nan 0.000 0.469 59 A N 1.395 124.406 122.820 0.319 0.000 2.520 59 A HA 0.833 5.153 4.320 0.000 0.000 0.298 59 A C -1.456 176.228 177.584 0.167 0.000 1.051 59 A CA -1.064 51.081 52.037 0.181 0.000 0.690 59 A CB 1.687 20.727 19.000 0.066 0.000 1.281 59 A HN 0.835 nan 8.150 nan 0.000 0.402 60 R N 0.946 121.494 120.500 0.079 0.000 2.387 60 R HA 0.579 4.919 4.340 0.000 0.000 0.314 60 R C -1.779 174.468 176.300 -0.089 0.000 0.958 60 R CA -0.320 55.833 56.100 0.088 0.000 0.846 60 R CB 1.499 31.888 30.300 0.148 0.000 1.147 60 R HN 0.679 nan 8.270 nan 0.000 0.447 61 Y N 2.203 122.653 120.300 0.250 0.000 2.393 61 Y HA 0.463 5.013 4.550 0.000 0.000 0.341 61 Y C -0.463 175.560 175.900 0.205 0.000 0.988 61 Y CA -0.762 57.484 58.100 0.245 0.000 1.078 61 Y CB 1.750 40.291 38.460 0.134 0.000 1.203 61 Y HN 0.483 nan 8.280 nan 0.000 0.453 62 F N 1.774 121.907 119.950 0.306 0.000 2.607 62 F HA 0.635 5.162 4.527 0.000 0.000 0.322 62 F C 0.147 176.069 175.800 0.203 0.000 1.176 62 F CA -0.357 57.760 58.000 0.195 0.000 0.977 62 F CB 1.680 40.772 39.000 0.154 0.000 1.242 62 F HN 0.735 nan 8.300 nan 0.000 0.465 66 A N 1.900 124.740 122.820 0.033 0.000 2.067 66 A HA 0.642 4.962 4.320 0.000 0.000 0.219 66 A C 1.440 179.078 177.584 0.090 0.000 1.158 66 A CA 1.441 53.508 52.037 0.049 0.000 0.661 66 A CB -0.868 18.143 19.000 0.019 0.000 0.801 66 A HN 1.035 nan 8.150 nan 0.000 0.452 67 G N -1.875 107.011 108.800 0.143 0.000 3.302 67 G HA2 0.464 4.424 3.960 0.000 0.000 0.170 67 G HA3 0.464 4.424 3.960 0.000 0.000 0.170 67 G C -0.660 174.332 174.900 0.154 0.000 1.119 67 G CA 0.191 45.362 45.100 0.119 0.000 0.826 67 G HN 0.055 nan 8.290 nan 0.000 0.646 68 T N 1.557 116.156 114.554 0.075 0.000 2.744 68 T HA 0.549 4.899 4.350 0.000 0.000 0.291 68 T C -0.864 173.869 174.700 0.055 0.000 0.957 68 T CA -0.018 62.058 62.100 -0.040 0.000 1.002 68 T CB 0.229 69.060 68.868 -0.061 0.000 0.919 68 T HN 0.410 nan 8.240 nan 0.000 0.468 69 F N 0.205 120.179 119.950 0.039 0.000 2.579 69 F HA 0.834 5.361 4.527 0.000 0.000 0.324 69 F C -0.041 175.820 175.800 0.102 0.000 1.058 69 F CA -1.861 56.186 58.000 0.079 0.000 0.944 69 F CB 0.960 40.027 39.000 0.112 0.000 1.245 69 F HN 0.266 nan 8.300 nan 0.000 0.477 70 E N 1.054 121.462 120.200 0.348 0.000 2.338 70 E HA 0.472 4.823 4.350 0.000 0.000 0.272 70 E C -1.536 175.302 176.600 0.396 0.000 1.029 70 E CA -0.357 56.203 56.400 0.266 0.000 0.872 70 E CB 1.394 31.244 29.700 0.249 0.000 1.015 70 E HN 0.758 nan 8.360 nan 0.000 0.417 71 V N 4.638 124.707 119.914 0.259 0.000 2.612 71 V HA 0.392 4.512 4.120 0.000 0.000 0.301 71 V C -1.677 174.573 176.094 0.260 0.000 1.059 71 V CA -0.406 62.050 62.300 0.261 0.000 0.886 71 V CB 1.693 33.659 31.823 0.238 0.000 1.007 71 V HN 0.823 nan 8.190 nan 0.000 0.426 72 E N 7.416 127.759 120.200 0.239 0.000 2.216 72 E HA 0.590 4.940 4.350 0.000 0.000 0.260 72 E C -1.410 175.328 176.600 0.230 0.000 0.880 72 E CA -0.390 56.133 56.400 0.205 0.000 0.765 72 E CB 2.209 31.999 29.700 0.150 0.000 1.174 72 E HN 0.648 nan 8.360 nan 0.000 0.417 73 F N 0.209 120.077 119.950 -0.135 0.000 2.626 73 F HA 0.915 5.442 4.527 0.000 0.000 0.311 73 F C 0.140 175.610 175.800 -0.550 0.000 1.088 73 F CA -0.643 57.120 58.000 -0.395 0.000 0.949 73 F CB 1.902 40.698 39.000 -0.341 0.000 1.322 73 F HN 0.574 nan 8.300 nan 0.000 0.461 74 G N 0.558 108.885 108.800 -0.788 0.000 2.399 74 G HA2 0.412 4.372 3.960 0.000 0.000 0.256 74 G HA3 0.412 4.372 3.960 0.000 0.000 0.256 74 G C -2.434 172.102 174.900 -0.607 0.000 1.236 74 G CA -1.015 43.752 45.100 -0.556 0.000 0.914 74 G HN 0.670 nan 8.290 nan 0.000 0.482 75 F N 0.776 120.707 119.950 -0.031 0.000 2.563 75 F HA 0.640 5.167 4.527 0.000 0.000 0.316 75 F C -2.264 173.696 175.800 0.267 0.000 1.076 75 F CA -1.784 56.307 58.000 0.151 0.000 0.921 75 F CB 2.799 41.860 39.000 0.100 0.000 1.209 75 F HN 0.117 nan 8.300 nan 0.000 0.462 76 P HA 0.328 nan 4.420 nan 0.000 0.274 76 P C -1.252 176.183 177.300 0.226 0.000 1.231 76 P CA -0.319 62.976 63.100 0.326 0.000 0.790 76 P CB 1.108 32.951 31.700 0.238 0.000 0.951 77 V N -0.679 119.322 119.914 0.146 0.000 3.130 77 V HA 0.400 4.520 4.120 0.000 0.000 0.310 77 V C 1.120 177.248 176.094 0.057 0.000 1.158 77 V CA -0.799 61.554 62.300 0.089 0.000 1.029 77 V CB 1.951 33.818 31.823 0.073 0.000 1.057 77 V HN 0.630 nan 8.190 nan 0.000 0.436 78 E N 1.854 122.075 120.200 0.034 0.000 2.268 78 E HA 0.357 4.707 4.350 0.000 0.000 0.195 78 E C 0.948 177.561 176.600 0.021 0.000 0.995 78 E CA 0.848 57.262 56.400 0.023 0.000 0.836 78 E CB -0.128 29.580 29.700 0.012 0.000 0.763 78 E HN 1.921 nan 8.360 nan 0.000 0.491 79 G N -0.572 108.242 108.800 0.023 0.000 2.612 79 G HA2 0.123 4.083 3.960 0.000 0.000 0.686 79 G HA3 0.123 4.083 3.960 0.000 0.000 0.686 79 G C 0.596 175.503 174.900 0.011 0.000 1.274 79 G CA -0.173 44.938 45.100 0.019 0.000 0.849 79 G HN 0.916 nan 8.290 nan 0.000 0.595 80 G N -2.388 106.417 108.800 0.009 0.000 2.179 80 G HA2 0.053 4.014 3.960 0.000 0.000 0.260 80 G HA3 0.053 4.014 3.960 0.000 0.000 0.260 80 G C 0.668 175.570 174.900 0.003 0.000 0.977 80 G CA 1.094 46.197 45.100 0.005 0.000 0.641 80 G HN 1.932 nan 8.290 nan 0.000 0.533 81 V N 0.657 120.574 119.914 0.006 0.000 2.743 81 V HA 0.563 4.683 4.120 0.000 0.000 0.301 81 V C 0.485 176.582 176.094 0.004 0.000 1.057 81 V CA -0.550 61.752 62.300 0.003 0.000 1.006 81 V CB 1.756 33.582 31.823 0.004 0.000 1.024 81 V HN 0.362 nan 8.190 nan 0.000 0.473 82 E N 1.326 121.526 120.200 -0.000 0.000 2.202 82 E HA 0.544 4.894 4.350 0.000 0.000 0.272 82 E C 0.134 176.732 176.600 -0.002 0.000 0.951 82 E CA -0.464 55.936 56.400 -0.001 0.000 0.813 82 E CB 2.110 31.809 29.700 -0.002 0.000 1.151 82 E HN 0.859 nan 8.360 nan 0.000 0.398 83 G N 0.549 109.347 108.800 -0.003 0.000 2.580 83 G HA2 0.379 4.340 3.960 0.000 0.000 0.278 83 G HA3 0.379 4.340 3.960 0.000 0.000 0.278 83 G C -0.554 174.342 174.900 -0.008 0.000 1.212 83 G CA -0.155 44.941 45.100 -0.007 0.000 0.939 83 G HN 0.309 nan 8.290 nan 0.000 0.513 84 S N -1.678 114.016 115.700 -0.011 0.000 2.556 84 S HA 0.565 5.035 4.470 0.000 0.000 0.280 84 S C 0.484 175.079 174.600 -0.009 0.000 1.141 84 S CA 0.861 59.057 58.200 -0.007 0.000 0.883 84 S CB 0.668 63.865 63.200 -0.004 0.000 1.103 84 S HN 2.573 nan 8.310 nan 0.000 0.453 85 G N 4.684 113.480 108.800 -0.006 0.000 2.596 85 G HA2 -0.343 3.617 3.960 0.000 0.000 0.304 85 G HA3 -0.343 3.617 3.960 0.000 0.000 0.304 85 G C 0.669 175.561 174.900 -0.014 0.000 1.189 85 G CA 0.787 45.883 45.100 -0.006 0.000 0.986 85 G HN 0.945 nan 8.290 nan 0.000 0.548 86 R N -0.020 120.470 120.500 -0.017 0.000 2.275 86 R HA 0.293 4.633 4.340 0.000 0.000 0.199 86 R C 0.813 177.077 176.300 -0.060 0.000 0.989 86 R CA 0.705 56.786 56.100 -0.033 0.000 1.016 86 R CB -0.168 30.116 30.300 -0.027 0.000 0.918 86 R HN 0.338 nan 8.270 nan 0.000 0.473 87 V N 3.026 122.907 119.914 -0.054 0.000 2.488 87 V HA 0.164 4.284 4.120 0.000 0.000 0.277 87 V C 0.242 176.307 176.094 -0.048 0.000 1.046 87 V CA -0.412 61.845 62.300 -0.071 0.000 0.986 87 V CB 1.121 32.914 31.823 -0.050 0.000 0.989 87 V HN 0.068 nan 8.190 nan 0.000 0.475 88 V N 2.024 121.905 119.914 -0.055 0.000 2.960 88 V HA 0.837 4.957 4.120 0.000 0.000 0.315 88 V C 0.111 176.196 176.094 -0.015 0.000 1.087 88 V CA -0.603 61.680 62.300 -0.029 0.000 0.982 88 V CB 2.026 33.832 31.823 -0.027 0.000 1.039 88 V HN 0.848 nan 8.190 nan 0.000 0.437 89 T N 0.251 114.804 114.554 -0.001 0.000 2.910 89 T HA 0.860 5.210 4.350 0.000 0.000 0.293 89 T C 0.315 175.026 174.700 0.017 0.000 1.015 89 T CA 0.290 62.398 62.100 0.013 0.000 1.094 89 T CB 1.060 69.936 68.868 0.012 0.000 0.968 89 T HN 1.901 nan 8.240 nan 0.000 0.521 90 G N 1.022 109.842 108.800 0.032 0.000 2.500 90 G HA2 0.556 4.516 3.960 0.000 0.000 0.299 90 G HA3 0.556 4.516 3.960 0.000 0.000 0.299 90 G C -1.938 172.986 174.900 0.040 0.000 1.242 90 G CA -1.090 44.030 45.100 0.033 0.000 0.859 90 G HN 0.839 nan 8.290 nan 0.000 0.481 91 L N 0.600 121.840 121.223 0.029 0.000 2.333 91 L HA 0.612 4.952 4.340 0.000 0.000 0.263 91 L C 0.855 177.702 176.870 -0.038 0.000 1.014 91 L CA -1.024 53.816 54.840 0.001 0.000 0.820 91 L CB 2.469 44.513 42.059 -0.026 0.000 1.352 91 L HN 0.852 nan 8.230 nan 0.000 0.421 92 T N -1.461 113.022 114.554 -0.118 0.000 2.788 92 T HA 0.368 4.718 4.350 0.000 0.000 0.287 92 T C -2.440 172.047 174.700 -0.356 0.000 1.007 92 T CA -1.474 60.417 62.100 -0.347 0.000 1.005 92 T CB 0.591 69.215 68.868 -0.406 0.000 1.012 92 T HN 0.346 nan 8.240 nan 0.000 0.530 93 P HA 0.182 nan 4.420 nan 0.000 0.268 93 P C -0.477 176.644 177.300 -0.298 0.000 1.208 93 P CA -0.243 62.575 63.100 -0.470 0.000 0.777 93 P CB 0.543 31.780 31.700 -0.771 0.000 0.875 94 S N -0.136 115.445 115.700 -0.198 0.000 2.599 94 S HA 0.870 5.340 4.470 0.000 0.000 0.294 94 S C 0.046 174.584 174.600 -0.104 0.000 1.094 94 S CA -0.047 58.078 58.200 -0.126 0.000 0.931 94 S CB 1.667 64.817 63.200 -0.082 0.000 1.093 94 S HN 0.970 nan 8.310 nan 0.000 0.488 95 G N 1.124 109.880 108.800 -0.074 0.000 2.483 95 G HA2 0.018 3.978 3.960 0.000 0.000 0.521 95 G HA3 0.018 3.978 3.960 0.000 0.000 0.521 95 G C -1.406 173.452 174.900 -0.071 0.000 1.278 95 G CA -0.991 44.075 45.100 -0.057 0.000 0.965 95 G HN 0.840 nan 8.290 nan 0.000 0.504 96 K N 0.035 120.392 120.400 -0.073 0.000 2.144 96 K HA 0.718 5.038 4.320 0.000 0.000 0.270 96 K C 0.275 176.774 176.600 -0.168 0.000 1.005 96 K CA 0.278 56.492 56.287 -0.121 0.000 0.932 96 K CB 1.613 34.028 32.500 -0.142 0.000 1.021 96 K HN 1.420 nan 8.250 nan 0.000 0.462 97 A N 0.880 123.581 122.820 -0.198 0.000 2.604 97 A HA 0.660 4.980 4.320 0.000 0.000 0.295 97 A C -1.689 175.742 177.584 -0.256 0.000 1.067 97 A CA -0.817 51.104 52.037 -0.194 0.000 0.683 97 A CB 1.580 20.507 19.000 -0.121 0.000 1.281 97 A HN 0.658 nan 8.150 nan 0.000 0.407 98 A N 0.754 123.418 122.820 -0.261 0.000 2.260 98 A HA 0.743 5.063 4.320 0.000 0.000 0.308 98 A C 0.139 177.488 177.584 -0.393 0.000 1.254 98 A CA 0.076 51.840 52.037 -0.454 0.000 0.874 98 A CB 0.421 19.255 19.000 -0.277 0.000 1.153 98 A HN 1.595 nan 8.150 nan 0.000 0.527 99 S N 1.406 116.838 115.700 -0.447 0.000 2.542 99 S HA 0.813 5.283 4.470 0.000 0.000 0.293 99 S C -0.495 173.907 174.600 -0.330 0.000 1.089 99 S CA -0.313 57.689 58.200 -0.331 0.000 0.961 99 S CB 1.531 64.587 63.200 -0.240 0.000 1.062 99 S HN 1.209 nan 8.310 nan 0.000 0.483 100 S N 2.666 118.202 115.700 -0.273 0.000 2.556 100 S HA 0.624 5.095 4.470 0.000 0.000 0.271 100 S C -1.673 172.846 174.600 -0.135 0.000 1.135 100 S CA -0.672 57.410 58.200 -0.198 0.000 0.858 100 S CB 1.258 64.329 63.200 -0.214 0.000 1.114 100 S HN 0.758 nan 8.310 nan 0.000 0.468 101 L N 4.398 125.592 121.223 -0.048 0.000 2.265 101 L HA 0.581 4.921 4.340 0.000 0.000 0.289 101 L C -1.339 175.587 176.870 0.093 0.000 1.033 101 L CA -0.684 54.150 54.840 -0.010 0.000 0.814 101 L CB 0.661 42.707 42.059 -0.022 0.000 1.203 101 L HN 0.825 nan 8.230 nan 0.000 0.423 102 Y N 6.230 126.509 120.300 -0.035 0.000 2.330 102 Y HA 0.605 5.155 4.550 0.000 0.000 0.336 102 Y C -0.781 175.158 175.900 0.065 0.000 1.036 102 Y CA -0.764 57.358 58.100 0.037 0.000 1.125 102 Y CB 1.006 39.425 38.460 -0.068 0.000 1.194 102 Y HN 0.422 nan 8.280 nan 0.000 0.469 103 I N 6.360 126.533 120.570 -0.662 0.000 2.436 103 I HA 0.721 4.891 4.170 0.000 0.000 0.289 103 I C 0.133 175.776 176.117 -0.790 0.000 1.010 103 I CA -0.480 60.490 61.300 -0.550 0.000 1.098 103 I CB 1.570 39.429 38.000 -0.235 0.000 1.266 103 I HN 0.903 nan 8.210 nan 0.000 0.434 104 G N 6.949 115.438 108.800 -0.518 0.000 2.359 104 G HA2 0.042 4.002 3.960 0.000 0.000 0.303 104 G HA3 0.042 4.002 3.960 0.000 0.000 0.303 104 G C -3.295 171.625 174.900 0.032 0.000 1.293 104 G CA -0.982 43.969 45.100 -0.248 0.000 0.964 104 G HN 0.347 nan 8.290 nan 0.000 0.531 105 P HA 0.060 nan 4.420 nan 0.000 0.265 105 P C 0.306 177.821 177.300 0.359 0.000 1.193 105 P CA 0.217 63.446 63.100 0.215 0.000 0.765 105 P CB 0.633 32.422 31.700 0.149 0.000 0.823 106 Y N 4.484 124.917 120.300 0.222 0.000 2.193 106 Y HA -0.178 4.372 4.550 0.000 0.000 0.285 106 Y C 2.484 178.452 175.900 0.114 0.000 1.166 106 Y CA 2.554 60.782 58.100 0.212 0.000 1.181 106 Y CB -0.979 37.566 38.460 0.142 0.000 0.976 106 Y HN 0.497 nan 8.280 nan 0.000 0.520 107 G N -0.355 108.497 108.800 0.087 0.000 2.462 107 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 107 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 107 G C 1.317 176.159 174.900 -0.097 0.000 1.121 107 G CA 0.983 46.067 45.100 -0.026 0.000 0.758 107 G HN 0.415 nan 8.290 nan 0.000 0.559 108 E N -0.269 119.913 120.200 -0.029 0.000 2.444 108 E HA 0.180 4.530 4.350 0.000 0.000 0.191 108 E C 1.801 178.281 176.600 -0.200 0.000 1.041 108 E CA -0.394 55.994 56.400 -0.020 0.000 0.883 108 E CB 0.338 30.119 29.700 0.135 0.000 1.024 108 E HN 0.509 nan 8.360 nan 0.000 0.470 109 I N 1.369 121.644 120.570 -0.492 0.000 2.700 109 I HA -0.205 3.966 4.170 0.000 0.000 0.261 109 I C 2.284 178.123 176.117 -0.464 0.000 1.219 109 I CA 0.857 61.613 61.300 -0.907 0.000 1.463 109 I CB 0.222 37.704 38.000 -0.862 0.000 1.092 109 I HN -0.011 nan 8.210 nan 0.000 0.452 110 E N 1.428 121.476 120.200 -0.253 0.000 2.209 110 E HA -0.264 4.086 4.350 0.000 0.000 0.196 110 E C 2.026 178.565 176.600 -0.102 0.000 0.993 110 E CA 1.340 57.671 56.400 -0.115 0.000 0.819 110 E CB 0.030 29.654 29.700 -0.127 0.000 0.745 110 E HN 0.618 nan 8.360 nan 0.000 0.477 111 A N 0.730 123.465 122.820 -0.141 0.000 1.908 111 A HA -0.156 4.164 4.320 0.000 0.000 0.218 111 A C 2.474 179.837 177.584 -0.369 0.000 1.181 111 A CA 1.671 53.673 52.037 -0.059 0.000 0.627 111 A CB -0.870 18.256 19.000 0.209 0.000 0.818 111 A HN 0.241 nan 8.150 nan 0.000 0.445 112 V N -1.625 117.809 119.914 -0.800 0.000 2.667 112 V HA -0.173 3.948 4.120 0.000 0.000 0.252 112 V C 2.169 177.884 176.094 -0.632 0.000 1.065 112 V CA 1.714 63.315 62.300 -1.166 0.000 1.083 112 V CB -0.737 30.422 31.823 -1.106 0.000 0.692 112 V HN 0.635 nan 8.190 nan 0.000 0.468 113 Y N 0.636 120.700 120.300 -0.393 0.000 2.200 113 Y HA -0.168 4.382 4.550 0.000 0.000 0.290 113 Y C 2.383 178.190 175.900 -0.156 0.000 1.137 113 Y CA 2.222 60.176 58.100 -0.243 0.000 1.163 113 Y CB -0.434 37.892 38.460 -0.223 0.000 0.988 113 Y HN 0.437 nan 8.280 nan 0.000 0.518 114 D N -0.483 119.922 120.400 0.009 0.000 2.144 114 D HA -0.156 4.485 4.640 0.000 0.000 0.200 114 D C 2.169 178.489 176.300 0.034 0.000 0.978 114 D CA 1.242 55.258 54.000 0.027 0.000 0.833 114 D CB -0.167 40.651 40.800 0.030 0.000 0.961 114 D HN 0.248 nan 8.370 nan 0.000 0.470 115 A N 0.147 122.957 122.820 -0.017 0.000 1.898 115 A HA 0.044 4.364 4.320 0.000 0.000 0.216 115 A C 1.444 179.070 177.584 0.071 0.000 1.181 115 A CA 0.496 52.567 52.037 0.057 0.000 0.620 115 A CB -0.678 18.364 19.000 0.071 0.000 0.819 115 A HN 0.296 nan 8.150 nan 0.000 0.442 119 W N 2.351 123.676 121.300 0.042 0.000 2.358 119 W HA -0.126 4.534 4.660 0.000 0.000 0.303 119 W C 1.415 177.985 176.519 0.084 0.000 1.208 119 W CA 2.089 59.467 57.345 0.055 0.000 1.274 119 W CB -0.065 29.418 29.460 0.039 0.000 1.138 119 W HN -0.039 nan 8.180 nan 0.000 0.515 120 V N 1.176 121.321 119.914 0.385 0.000 2.295 120 V HA -0.337 3.783 4.120 0.000 0.000 0.246 120 V C 2.104 178.232 176.094 0.058 0.000 1.049 120 V CA 2.398 64.863 62.300 0.275 0.000 1.024 120 V CB -0.955 31.053 31.823 0.308 0.000 0.648 120 V HN 0.146 nan 8.190 nan 0.000 0.447 121 D N 0.086 120.513 120.400 0.045 0.000 2.097 121 D HA -0.167 4.473 4.640 0.000 0.000 0.195 121 D C 1.794 178.044 176.300 -0.083 0.000 0.989 121 D CA 1.516 55.516 54.000 -0.001 0.000 0.827 121 D CB -0.365 40.446 40.800 0.017 0.000 0.966 121 D HN 0.455 nan 8.370 nan 0.000 0.456 122 D N 0.369 120.688 120.400 -0.135 0.000 2.348 122 D HA -0.064 4.576 4.640 0.000 0.000 0.216 122 D C 0.639 176.755 176.300 -0.308 0.000 0.970 122 D CA 0.552 54.436 54.000 -0.193 0.000 0.889 122 D CB -0.217 40.476 40.800 -0.178 0.000 0.912 122 D HN 0.174 nan 8.370 nan 0.000 0.524 123 N N -0.642 117.800 118.700 -0.429 0.000 2.238 123 N HA 0.224 4.964 4.740 0.000 0.000 0.222 123 N C 0.759 176.019 175.510 -0.416 0.000 1.133 123 N CA 0.187 52.944 53.050 -0.489 0.000 0.854 123 N CB 1.144 39.095 38.487 -0.894 0.000 1.041 123 N HN 0.019 nan 8.380 nan 0.000 0.510 124 G N 0.109 108.732 108.800 -0.294 0.000 2.225 124 G HA2 -0.301 3.659 3.960 0.000 0.000 0.267 124 G HA3 -0.301 3.659 3.960 0.000 0.000 0.267 124 G C -0.264 174.424 174.900 -0.353 0.000 1.024 124 G CA 0.250 45.172 45.100 -0.297 0.000 0.784 124 G HN 0.245 nan 8.290 nan 0.000 0.507 125 F N -0.334 119.587 119.950 -0.047 0.000 2.497 125 F HA 0.652 5.179 4.527 0.000 0.000 0.331 125 F C 0.387 176.224 175.800 0.060 0.000 1.060 125 F CA -1.255 56.762 58.000 0.029 0.000 0.989 125 F CB 1.817 40.864 39.000 0.077 0.000 1.245 125 F HN 0.045 nan 8.300 nan 0.000 0.486 126 D N 0.964 121.578 120.400 0.357 0.000 2.362 126 D HA 0.464 5.104 4.640 0.000 0.000 0.247 126 D C -1.110 175.338 176.300 0.247 0.000 1.050 126 D CA -0.360 53.801 54.000 0.267 0.000 0.839 126 D CB 1.110 42.069 40.800 0.264 0.000 1.283 126 D HN 0.327 nan 8.370 nan 0.000 0.477 127 L N 2.558 123.887 121.223 0.177 0.000 2.416 127 L HA 0.185 4.525 4.340 0.000 0.000 0.272 127 L C 1.672 178.521 176.870 -0.035 0.000 1.161 127 L CA -0.258 54.623 54.840 0.068 0.000 0.845 127 L CB 1.177 43.282 42.059 0.075 0.000 1.119 127 L HN 0.583 nan 8.230 nan 0.000 0.464 128 S N 0.848 116.375 115.700 -0.288 0.000 2.489 128 S HA 0.068 4.538 4.470 0.000 0.000 0.228 128 S C 1.360 175.903 174.600 -0.095 0.000 0.995 128 S CA 0.412 58.273 58.200 -0.565 0.000 0.934 128 S CB 0.208 63.080 63.200 -0.546 0.000 0.771 128 S HN 1.095 nan 8.310 nan 0.000 0.522 129 G N 0.629 109.371 108.800 -0.096 0.000 2.232 129 G HA2 -0.249 3.712 3.960 0.000 0.000 0.226 129 G HA3 -0.249 3.712 3.960 0.000 0.000 0.226 129 G C -0.135 174.561 174.900 -0.340 0.000 0.996 129 G CA 0.135 45.254 45.100 0.032 0.000 0.626 129 G HN 0.730 nan 8.290 nan 0.000 0.509 130 E N 0.844 120.525 120.200 -0.864 0.000 2.249 130 E HA 0.678 5.028 4.350 0.000 0.000 0.280 130 E C 0.188 176.629 176.600 -0.265 0.000 1.016 130 E CA -0.058 55.808 56.400 -0.891 0.000 0.830 130 E CB 1.116 30.081 29.700 -1.223 0.000 1.081 130 E HN 0.751 nan 8.360 nan 0.000 0.395 131 A N 4.002 126.808 122.820 -0.024 0.000 2.337 131 A HA 0.431 4.751 4.320 0.000 0.000 0.329 131 A C -1.810 175.949 177.584 0.292 0.000 1.146 131 A CA -0.561 51.589 52.037 0.187 0.000 0.800 131 A CB 0.820 20.018 19.000 0.330 0.000 1.220 131 A HN 0.640 nan 8.150 nan 0.000 0.472 132 Y N 1.392 121.740 120.300 0.079 0.000 2.326 132 Y HA 0.535 5.085 4.550 0.001 0.000 0.329 132 Y C -0.636 175.279 175.900 0.025 0.000 0.973 132 Y CA -1.008 57.117 58.100 0.041 0.000 1.162 132 Y CB 1.335 39.757 38.460 -0.063 0.000 1.147 132 Y HN 0.738 nan 8.280 nan 0.000 0.456 133 E N 6.980 127.138 120.200 -0.070 0.000 2.187 133 E HA 0.508 4.859 4.350 0.000 0.000 0.268 133 E C -1.138 175.025 176.600 -0.728 0.000 0.896 133 E CA -0.836 55.348 56.400 -0.360 0.000 0.766 133 E CB 2.564 32.218 29.700 -0.076 0.000 1.142 133 E HN 0.601 nan 8.360 nan 0.000 0.408 134 I N 3.136 123.257 120.570 -0.748 0.000 2.355 134 I HA 0.189 4.359 4.170 0.000 0.000 0.288 134 I C -0.997 174.806 176.117 -0.523 0.000 0.999 134 I CA -0.855 60.099 61.300 -0.577 0.000 1.163 134 I CB 0.617 38.357 38.000 -0.433 0.000 1.316 134 I HN 0.461 nan 8.210 nan 0.000 0.454 135 Y N 6.618 126.877 120.300 -0.068 0.000 2.650 135 Y HA 0.262 4.813 4.550 0.000 0.000 0.343 135 Y C 1.047 176.907 175.900 -0.067 0.000 1.078 135 Y CA -0.575 57.474 58.100 -0.085 0.000 1.356 135 Y CB 0.223 38.572 38.460 -0.184 0.000 1.204 135 Y HN 0.547 nan 8.280 nan 0.000 0.508 136 L N 0.787 122.037 121.223 0.044 0.000 2.093 136 L HA -0.095 4.245 4.340 0.000 0.000 0.208 136 L C 0.324 177.218 176.870 0.039 0.000 1.085 136 L CA 1.220 56.076 54.840 0.027 0.000 0.755 136 L CB 0.006 42.066 42.059 0.002 0.000 0.904 136 L HN 0.463 nan 8.230 nan 0.000 0.435 137 D N -0.588 119.842 120.400 0.050 0.000 2.269 137 D HA 0.165 4.806 4.640 0.000 0.000 0.244 137 D C -0.631 175.681 176.300 0.020 0.000 0.992 137 D CA -0.408 53.611 54.000 0.031 0.000 0.894 137 D CB 1.484 42.299 40.800 0.025 0.000 1.248 137 D HN -0.088 nan 8.370 nan 0.000 0.468 138 N N 1.998 120.696 118.700 -0.003 0.000 2.422 138 N HA 0.122 4.862 4.740 0.000 0.000 0.266 138 N C -1.755 173.739 175.510 -0.027 0.000 1.007 138 N CA -1.755 51.274 53.050 -0.035 0.000 0.941 138 N CB 1.960 40.429 38.487 -0.030 0.000 1.115 138 N HN 0.050 nan 8.380 nan 0.000 0.492 139 P HA -0.106 nan 4.420 nan 0.000 0.226 139 P C 0.741 178.034 177.300 -0.012 0.000 1.146 139 P CA 0.704 63.792 63.100 -0.019 0.000 0.773 139 P CB 0.305 31.984 31.700 -0.035 0.000 0.772 140 A N 1.222 124.031 122.820 -0.019 0.000 1.968 140 A HA -0.126 4.195 4.320 0.000 0.000 0.217 140 A C 1.803 179.386 177.584 -0.001 0.000 1.169 140 A CA 1.238 53.270 52.037 -0.008 0.000 0.638 140 A CB -0.721 18.275 19.000 -0.008 0.000 0.812 140 A HN 0.420 nan 8.150 nan 0.000 0.446 141 E N -0.354 119.844 120.200 -0.002 0.000 2.734 141 E HA 0.158 4.508 4.350 0.000 0.000 0.211 141 E C -0.357 176.245 176.600 0.002 0.000 0.991 141 E CA 0.185 56.585 56.400 0.001 0.000 1.065 141 E CB -0.065 29.636 29.700 0.001 0.000 1.047 141 E HN 0.338 nan 8.360 nan 0.000 0.470 142 T N -1.452 113.103 114.554 0.003 0.000 2.921 142 T HA 0.698 5.048 4.350 0.000 0.000 0.297 142 T C 0.010 174.714 174.700 0.008 0.000 1.013 142 T CA -0.675 61.428 62.100 0.004 0.000 0.990 142 T CB 1.763 70.635 68.868 0.006 0.000 1.023 142 T HN 0.241 nan 8.240 nan 0.000 0.447 143 A N 4.462 127.285 122.820 0.005 0.000 2.477 143 A HA 0.530 4.850 4.320 0.000 0.000 0.246 143 A C -1.088 176.502 177.584 0.009 0.000 1.078 143 A CA -1.281 50.760 52.037 0.007 0.000 0.770 143 A CB -0.371 18.630 19.000 0.002 0.000 1.011 143 A HN 0.686 nan 8.150 nan 0.000 0.494 144 P HA -0.241 nan 4.420 nan 0.000 0.219 144 P C 0.742 178.044 177.300 0.003 0.000 1.161 144 P CA 1.882 64.999 63.100 0.029 0.000 0.909 144 P CB 0.049 31.772 31.700 0.039 0.000 0.793 145 D N -1.291 119.104 120.400 -0.008 0.000 2.311 145 D HA -0.164 4.477 4.640 0.000 0.000 0.212 145 D C 1.302 177.572 176.300 -0.050 0.000 0.972 145 D CA 1.114 55.095 54.000 -0.031 0.000 0.887 145 D CB -0.102 40.685 40.800 -0.022 0.000 0.915 145 D HN 0.350 nan 8.370 nan 0.000 0.497 146 Q N -0.275 119.504 119.800 -0.034 0.000 2.217 146 Q HA 0.165 4.505 4.340 0.000 0.000 0.217 146 Q C -0.128 175.853 176.000 -0.032 0.000 0.844 146 Q CA -0.265 55.516 55.803 -0.037 0.000 0.957 146 Q CB 0.718 29.443 28.738 -0.022 0.000 1.127 146 Q HN 0.053 nan 8.270 nan 0.000 0.503 147 L N 1.982 123.191 121.223 -0.024 0.000 2.456 147 L HA 0.178 4.518 4.340 0.000 0.000 0.277 147 L C -0.499 176.367 176.870 -0.008 0.000 1.124 147 L CA 0.463 55.308 54.840 0.008 0.000 0.880 147 L CB 0.294 42.386 42.059 0.055 0.000 1.192 147 L HN 0.007 nan 8.230 nan 0.000 0.463 148 R N 3.365 123.873 120.500 0.013 0.000 2.368 148 R HA 0.629 4.970 4.340 0.000 0.000 0.302 148 R C -0.648 175.701 176.300 0.083 0.000 1.002 148 R CA -0.480 55.627 56.100 0.012 0.000 0.929 148 R CB 1.246 31.541 30.300 -0.008 0.000 1.073 148 R HN 0.582 nan 8.270 nan 0.000 0.464 149 T N 2.494 117.117 114.554 0.116 0.000 2.949 149 T HA 0.201 4.552 4.350 0.000 0.000 0.300 149 T C -0.929 173.780 174.700 0.015 0.000 0.988 149 T CA -0.778 61.398 62.100 0.127 0.000 0.993 149 T CB 1.272 70.349 68.868 0.348 0.000 0.984 149 T HN 0.334 nan 8.240 nan 0.000 0.442 150 R N 3.156 123.582 120.500 -0.123 0.000 2.216 150 R HA 0.517 4.857 4.340 0.000 0.000 0.332 150 R C -1.099 175.037 176.300 -0.273 0.000 1.056 150 R CA -0.241 55.745 56.100 -0.189 0.000 0.901 150 R CB -0.202 29.959 30.300 -0.232 0.000 1.039 150 R HN 0.419 nan 8.270 nan 0.000 0.456 151 V N 4.121 123.880 119.914 -0.259 0.000 2.435 151 V HA 0.538 4.658 4.120 0.000 0.000 0.290 151 V C -0.457 175.446 176.094 -0.318 0.000 1.030 151 V CA -0.495 61.605 62.300 -0.333 0.000 0.881 151 V CB 1.877 33.379 31.823 -0.535 0.000 0.983 151 V HN 0.891 nan 8.190 nan 0.000 0.445 152 S N 5.114 120.675 115.700 -0.231 0.000 2.575 152 S HA 0.695 5.166 4.470 0.000 0.000 0.278 152 S C -0.598 173.968 174.600 -0.057 0.000 1.139 152 S CA -0.552 57.560 58.200 -0.147 0.000 0.954 152 S CB 1.482 64.653 63.200 -0.048 0.000 1.054 152 S HN 0.493 nan 8.310 nan 0.000 0.483 156 H N 0.655 119.784 119.070 0.099 0.000 2.469 156 H HA 0.415 4.972 4.556 0.001 0.000 0.289 156 H C -0.543 174.882 175.328 0.163 0.000 1.595 156 H CA -0.137 55.980 56.048 0.115 0.000 1.536 156 H CB 1.161 30.994 29.762 0.118 0.000 1.726 156 H HN 0.540 nan 8.280 nan 0.000 0.794 157 E N 0.026 120.409 120.200 0.304 0.000 4.170 157 E HA 0.270 4.620 4.350 0.000 0.000 0.199 157 E C -0.901 175.773 176.600 0.124 0.000 1.080 157 E CA -0.162 56.369 56.400 0.219 0.000 1.446 157 E CB 0.972 30.776 29.700 0.172 0.000 1.170 157 E HN 0.314 nan 8.360 nan 0.000 0.429 158 S N 0.000 115.763 115.700 0.105 0.000 2.498 158 S HA 0.000 4.470 4.470 0.000 0.000 0.327 158 S CA 0.000 58.221 58.200 0.035 0.000 1.107 158 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517