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 3pnw_1_B DATA FIRST_RESID 5 DATA SEQUENCE VQLVESGGGL VQPGGSLRLS cAASGFNLSS SYMHWVRQAP GKGLEWVASI DATA SEQUENCE SSSYGSTYYA DSVKGRFTIS ADTSKNTAYL QMNSLRAEDT AVYYcARTVR DATA SEQUENCE GSKKPYFSGW AMDYWGQGTL VTVSSASTKG PSVFPLAPSS KSTSGGTAAL DATA SEQUENCE GcLVKDYFPE PVTVSWNSGA LTSGVHTFPA VLQSSGLYSL SSVVTVPSSS DATA SEQUENCE LGTQTYIcNV NHKPSNTKVD KKVEP 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 175.948 176.094 -0.243 0.000 1.182 5 V CA 0.000 62.205 62.300 -0.159 0.000 1.235 5 V CB 0.000 31.603 31.823 -0.367 0.000 1.184 6 Q N 5.216 124.979 119.800 -0.060 0.000 2.462 6 Q HA 0.881 5.221 4.340 0.000 0.000 0.285 6 Q C -2.025 174.109 176.000 0.223 0.000 1.035 6 Q CA -1.105 54.751 55.803 0.088 0.000 0.799 6 Q CB 3.399 32.226 28.738 0.148 0.000 1.452 6 Q HN 0.569 nan 8.270 nan 0.000 0.404 7 L N 1.677 123.115 121.223 0.359 0.000 2.377 7 L HA 0.541 4.881 4.340 0.000 0.000 0.270 7 L C -1.122 175.871 176.870 0.204 0.000 0.991 7 L CA -0.984 54.019 54.840 0.272 0.000 0.851 7 L CB 2.097 44.343 42.059 0.311 0.000 1.218 7 L HN 0.459 nan 8.230 nan 0.000 0.420 8 V N 2.797 122.792 119.914 0.134 0.000 2.370 8 V HA 0.357 4.477 4.120 0.000 0.000 0.283 8 V C 0.004 176.165 176.094 0.112 0.000 1.023 8 V CA -0.651 61.721 62.300 0.119 0.000 0.857 8 V CB 1.643 33.521 31.823 0.091 0.000 0.985 8 V HN 0.676 nan 8.190 nan 0.000 0.443 9 E N 3.181 123.464 120.200 0.138 0.000 2.202 9 E HA 0.794 5.144 4.350 0.000 0.000 0.272 9 E C -0.513 176.175 176.600 0.147 0.000 0.951 9 E CA -0.542 55.967 56.400 0.182 0.000 0.813 9 E CB 2.168 32.014 29.700 0.244 0.000 1.151 9 E HN 0.793 nan 8.360 nan 0.000 0.398 10 S N -0.566 115.226 115.700 0.153 0.000 2.643 10 S HA 0.708 5.178 4.470 0.000 0.000 0.270 10 S C 0.515 175.156 174.600 0.068 0.000 1.166 10 S CA -0.359 57.897 58.200 0.093 0.000 0.815 10 S CB 1.482 64.727 63.200 0.075 0.000 1.139 10 S HN 0.899 nan 8.310 nan 0.000 0.472 11 G N -0.689 108.124 108.800 0.022 0.000 2.179 11 G HA2 0.065 4.025 3.960 0.000 0.000 0.220 11 G HA3 0.065 4.025 3.960 0.000 0.000 0.220 11 G C 0.617 175.475 174.900 -0.070 0.000 0.990 11 G CA 0.180 45.266 45.100 -0.023 0.000 0.646 11 G HN 1.510 nan 8.290 nan 0.000 0.517 12 G N -0.651 108.116 108.800 -0.055 0.000 2.580 12 G HA2 0.850 4.810 3.960 0.000 0.000 0.278 12 G HA3 0.850 4.810 3.960 0.000 0.000 0.278 12 G C 0.589 175.455 174.900 -0.058 0.000 1.212 12 G CA 0.791 45.844 45.100 -0.078 0.000 0.939 12 G HN 1.787 nan 8.290 nan 0.000 0.513 13 G N -1.698 107.068 108.800 -0.057 0.000 2.350 13 G HA2 0.436 4.396 3.960 0.000 0.000 0.282 13 G HA3 0.436 4.396 3.960 0.000 0.000 0.282 13 G C -1.669 173.211 174.900 -0.034 0.000 1.314 13 G CA -0.360 44.713 45.100 -0.046 0.000 0.915 13 G HN 1.264 nan 8.290 nan 0.000 0.499 14 L N 0.451 121.662 121.223 -0.020 0.000 2.292 14 L HA 0.853 5.193 4.340 0.000 0.000 0.284 14 L C -0.030 176.855 176.870 0.024 0.000 1.065 14 L CA -0.639 54.211 54.840 0.016 0.000 0.806 14 L CB 1.315 43.396 42.059 0.037 0.000 1.175 14 L HN 1.158 nan 8.230 nan 0.000 0.431 15 V N 5.023 124.960 119.914 0.038 0.000 2.971 15 V HA 0.446 4.566 4.120 0.000 0.000 0.309 15 V C -0.739 175.381 176.094 0.045 0.000 1.130 15 V CA -0.709 61.603 62.300 0.020 0.000 0.964 15 V CB 2.293 34.104 31.823 -0.020 0.000 1.029 15 V HN 0.830 nan 8.190 nan 0.000 0.427 16 Q N 4.998 124.819 119.800 0.034 0.000 2.352 16 Q HA 0.302 4.642 4.340 0.000 0.000 0.260 16 Q C -2.397 173.623 176.000 0.034 0.000 0.976 16 Q CA -1.518 54.308 55.803 0.038 0.000 0.881 16 Q CB 0.801 29.554 28.738 0.024 0.000 1.235 16 Q HN 0.531 nan 8.270 nan 0.000 0.419 17 P HA -0.058 nan 4.420 nan 0.000 0.264 17 P C 0.632 177.948 177.300 0.026 0.000 1.183 17 P CA 1.000 64.123 63.100 0.037 0.000 0.763 17 P CB 0.306 32.027 31.700 0.035 0.000 0.807 18 G N 1.505 110.322 108.800 0.028 0.000 2.179 18 G HA2 -0.184 3.776 3.960 0.000 0.000 0.260 18 G HA3 -0.184 3.776 3.960 0.000 0.000 0.260 18 G C 0.644 175.550 174.900 0.010 0.000 0.977 18 G CA 0.013 45.125 45.100 0.020 0.000 0.641 18 G HN 0.898 nan 8.290 nan 0.000 0.533 19 G N -0.668 108.136 108.800 0.006 0.000 2.563 19 G HA2 0.595 4.555 3.960 0.000 0.000 0.283 19 G HA3 0.595 4.555 3.960 0.000 0.000 0.283 19 G C -0.102 174.778 174.900 -0.032 0.000 1.309 19 G CA 0.631 45.724 45.100 -0.012 0.000 1.022 19 G HN 0.888 nan 8.290 nan 0.000 0.501 20 S N -1.135 114.530 115.700 -0.058 0.000 2.526 20 S HA 0.685 5.155 4.470 0.000 0.000 0.293 20 S C -0.739 173.783 174.600 -0.130 0.000 1.092 20 S CA -0.376 57.765 58.200 -0.099 0.000 0.980 20 S CB 1.425 64.574 63.200 -0.085 0.000 1.048 20 S HN 0.435 nan 8.310 nan 0.000 0.483 21 L N 1.976 123.079 121.223 -0.200 0.000 2.409 21 L HA 0.611 4.951 4.340 0.000 0.000 0.262 21 L C -0.418 176.295 176.870 -0.263 0.000 0.992 21 L CA -0.714 53.997 54.840 -0.215 0.000 0.817 21 L CB 2.350 44.256 42.059 -0.255 0.000 1.350 21 L HN 0.473 nan 8.230 nan 0.000 0.411 22 R N 2.676 123.055 120.500 -0.201 0.000 2.310 22 R HA 0.619 4.959 4.340 0.000 0.000 0.324 22 R C -1.313 174.896 176.300 -0.152 0.000 0.955 22 R CA -0.531 55.456 56.100 -0.188 0.000 0.830 22 R CB 0.975 31.202 30.300 -0.123 0.000 1.154 22 R HN 0.550 nan 8.270 nan 0.000 0.458 23 L N 2.426 123.496 121.223 -0.254 0.000 2.357 23 L HA 0.442 4.782 4.340 0.000 0.000 0.273 23 L C -0.014 176.900 176.870 0.073 0.000 1.080 23 L CA -0.541 54.177 54.840 -0.205 0.000 0.803 23 L CB 1.848 43.542 42.059 -0.609 0.000 1.174 23 L HN 0.627 nan 8.230 nan 0.000 0.443 24 S N 0.488 116.326 115.700 0.230 0.000 2.536 24 S HA 0.424 4.894 4.470 0.000 0.000 0.298 24 S C -1.067 173.710 174.600 0.294 0.000 1.083 24 S CA -0.528 57.816 58.200 0.241 0.000 0.995 24 S CB 1.994 65.314 63.200 0.200 0.000 1.058 24 S HN 0.695 nan 8.310 nan 0.000 0.488 25 c N 3.584 122.245 118.600 0.102 0.000 2.534 25 c HA 0.750 5.321 4.570 0.000 0.000 0.309 25 c C 0.208 174.249 174.090 -0.081 0.000 1.072 25 c CA -0.549 55.786 56.329 0.010 0.000 1.441 25 c CB -1.481 40.913 42.510 -0.194 0.000 1.906 25 c HN 0.941 nan 8.230 nan 0.000 0.429 26 A N 4.558 127.362 122.820 -0.027 0.000 2.347 26 A HA 0.687 5.007 4.320 0.000 0.000 0.287 26 A C 0.489 178.057 177.584 -0.027 0.000 1.199 26 A CA 0.207 52.218 52.037 -0.043 0.000 0.851 26 A CB 0.241 19.240 19.000 -0.003 0.000 1.118 26 A HN 1.561 nan 8.150 nan 0.000 0.525 27 A N 3.040 125.799 122.820 -0.102 0.000 2.309 27 A HA 0.712 5.032 4.320 0.000 0.000 0.298 27 A C 0.339 177.818 177.584 -0.175 0.000 1.165 27 A CA -0.279 51.671 52.037 -0.145 0.000 0.821 27 A CB 0.486 19.196 19.000 -0.484 0.000 1.102 27 A HN 0.859 nan 8.150 nan 0.000 0.500 28 S N -0.068 115.601 115.700 -0.052 0.000 2.570 28 S HA 0.717 5.187 4.470 0.000 0.000 0.286 28 S C 0.778 175.418 174.600 0.067 0.000 1.099 28 S CA 0.139 58.317 58.200 -0.036 0.000 0.913 28 S CB 1.747 64.951 63.200 0.006 0.000 1.085 28 S HN 2.272 nan 8.310 nan 0.000 0.480 29 G N 0.805 109.626 108.800 0.035 0.000 2.159 29 G HA2 -0.208 3.753 3.960 0.000 0.000 0.256 29 G HA3 -0.208 3.753 3.960 0.000 0.000 0.256 29 G C -0.200 174.822 174.900 0.205 0.000 0.977 29 G CA 0.890 46.043 45.100 0.089 0.000 0.652 29 G HN 1.389 nan 8.290 nan 0.000 0.531 30 F N -1.940 117.973 119.950 -0.062 0.000 2.741 30 F HA 0.731 5.258 4.527 0.000 0.000 0.311 30 F C -1.153 174.626 175.800 -0.035 0.000 1.149 30 F CA -2.323 55.648 58.000 -0.049 0.000 0.930 30 F CB 0.392 39.357 39.000 -0.057 0.000 1.312 30 F HN -0.112 nan 8.300 nan 0.000 0.450 31 N N 2.205 120.834 118.700 -0.118 0.000 2.414 31 N HA 0.329 5.069 4.740 0.000 0.000 0.256 31 N C 0.704 176.093 175.510 -0.202 0.000 1.029 31 N CA -0.452 52.467 53.050 -0.218 0.000 0.948 31 N CB 1.625 40.071 38.487 -0.068 0.000 1.102 31 N HN 0.890 nan 8.380 nan 0.000 0.496 32 L N 2.808 123.795 121.223 -0.394 0.000 2.079 32 L HA -0.239 4.101 4.340 0.000 0.000 0.210 32 L C 2.012 178.883 176.870 0.002 0.000 1.081 32 L CA 1.719 56.436 54.840 -0.206 0.000 0.752 32 L CB -0.407 41.509 42.059 -0.239 0.000 0.896 32 L HN 0.675 nan 8.230 nan 0.000 0.433 33 S N -1.570 114.113 115.700 -0.028 0.000 2.400 33 S HA -0.224 4.246 4.470 0.000 0.000 0.232 33 S C 2.056 176.684 174.600 0.048 0.000 1.025 33 S CA 1.240 59.438 58.200 -0.005 0.000 0.993 33 S CB -1.136 62.048 63.200 -0.025 0.000 0.808 33 S HN 0.685 nan 8.310 nan 0.000 0.478 34 S N 1.870 117.630 115.700 0.100 0.000 2.428 34 S HA 0.025 4.495 4.470 0.000 0.000 0.230 34 S C 1.110 175.899 174.600 0.315 0.000 1.014 34 S CA 0.345 58.647 58.200 0.170 0.000 0.957 34 S CB -0.732 62.556 63.200 0.147 0.000 0.784 34 S HN 0.773 nan 8.310 nan 0.000 0.499 35 S N -0.308 115.586 115.700 0.324 0.000 2.730 35 S HA 0.648 5.118 4.470 0.000 0.000 0.284 35 S C -0.873 173.936 174.600 0.347 0.000 1.153 35 S CA -0.873 57.592 58.200 0.441 0.000 0.995 35 S CB 0.170 63.606 63.200 0.393 0.000 1.058 35 S HN 0.258 nan 8.310 nan 0.000 0.552 36 Y N 0.313 120.776 120.300 0.272 0.000 2.334 36 Y HA 0.571 5.121 4.550 0.000 0.000 0.328 36 Y C 0.440 176.211 175.900 -0.214 0.000 1.130 36 Y CA -0.762 57.364 58.100 0.043 0.000 1.163 36 Y CB 1.252 39.791 38.460 0.131 0.000 1.207 36 Y HN 0.435 nan 8.280 nan 0.000 0.471 37 M N 3.873 123.333 119.600 -0.234 0.000 2.465 37 M HA 0.367 4.847 4.480 0.000 0.000 0.316 37 M C -0.893 175.126 176.300 -0.467 0.000 1.121 37 M CA -0.676 54.431 55.300 -0.321 0.000 0.934 37 M CB 1.764 34.281 32.600 -0.138 0.000 1.692 37 M HN 0.677 nan 8.290 nan 0.000 0.444 38 H N 0.301 119.339 119.070 -0.054 0.000 2.821 38 H HA 0.424 4.980 4.556 0.000 0.000 0.373 38 H C -1.541 173.672 175.328 -0.192 0.000 1.165 38 H CA -0.455 55.617 56.048 0.040 0.000 1.154 38 H CB 1.492 31.309 29.762 0.093 0.000 1.765 38 H HN 0.676 nan 8.280 nan 0.000 0.549 39 W N 1.287 122.743 121.300 0.260 0.000 2.475 39 W HA 0.508 5.168 4.660 0.000 0.000 0.317 39 W C -0.629 176.004 176.519 0.190 0.000 1.046 39 W CA -0.564 56.906 57.345 0.208 0.000 1.215 39 W CB 1.636 31.216 29.460 0.200 0.000 1.335 39 W HN 0.148 nan 8.180 nan 0.000 0.471 40 V N 4.684 124.856 119.914 0.430 0.000 2.588 40 V HA 0.572 4.693 4.120 0.000 0.000 0.304 40 V C -0.091 176.218 176.094 0.359 0.000 1.042 40 V CA -1.279 61.249 62.300 0.380 0.000 0.877 40 V CB 1.658 33.726 31.823 0.409 0.000 0.996 40 V HN 0.591 nan 8.190 nan 0.000 0.425 41 R N 3.467 124.045 120.500 0.129 0.000 2.832 41 R HA 0.815 5.155 4.340 0.000 0.000 0.271 41 R C -0.978 175.344 176.300 0.037 0.000 0.996 41 R CA -0.905 55.114 56.100 -0.136 0.000 0.977 41 R CB 2.262 32.079 30.300 -0.805 0.000 1.168 41 R HN 0.647 nan 8.270 nan 0.000 0.482 42 Q N 1.693 121.498 119.800 0.009 0.000 2.414 42 Q HA 0.410 4.750 4.340 0.000 0.000 0.256 42 Q C -1.337 174.687 176.000 0.040 0.000 0.974 42 Q CA -0.494 55.364 55.803 0.090 0.000 0.723 42 Q CB 2.027 30.901 28.738 0.227 0.000 1.281 42 Q HN 0.851 nan 8.270 nan 0.000 0.470 43 A N 4.595 127.439 122.820 0.040 0.000 2.425 43 A HA 0.456 4.776 4.320 0.000 0.000 0.242 43 A C -2.282 175.342 177.584 0.067 0.000 1.077 43 A CA -0.940 51.130 52.037 0.055 0.000 0.781 43 A CB -0.206 18.830 19.000 0.060 0.000 1.020 43 A HN 0.569 nan 8.150 nan 0.000 0.494 44 P HA 0.230 nan 4.420 nan 0.000 0.264 44 P C 0.996 178.340 177.300 0.073 0.000 1.193 44 P CA 1.819 64.964 63.100 0.075 0.000 0.763 44 P CB 0.512 32.266 31.700 0.090 0.000 0.810 45 G N 1.490 110.331 108.800 0.067 0.000 2.184 45 G HA2 -0.234 3.726 3.960 0.000 0.000 0.264 45 G HA3 -0.234 3.726 3.960 0.000 0.000 0.264 45 G C 0.289 175.221 174.900 0.053 0.000 0.975 45 G CA 0.208 45.344 45.100 0.060 0.000 0.642 45 G HN 0.517 nan 8.290 nan 0.000 0.536 46 K N 0.071 120.505 120.400 0.057 0.000 2.316 46 K HA 0.704 5.024 4.320 0.000 0.000 0.234 46 K C 0.971 177.604 176.600 0.055 0.000 1.054 46 K CA -0.092 56.226 56.287 0.053 0.000 0.879 46 K CB 1.009 33.542 32.500 0.055 0.000 1.252 46 K HN 0.274 nan 8.250 nan 0.000 0.471 47 G N 0.054 108.886 108.800 0.053 0.000 2.510 47 G HA2 0.459 4.419 3.960 0.000 0.000 0.280 47 G HA3 0.459 4.419 3.960 0.000 0.000 0.280 47 G C -0.477 174.472 174.900 0.081 0.000 1.386 47 G CA -0.750 44.383 45.100 0.055 0.000 1.047 47 G HN 0.292 nan 8.290 nan 0.000 0.527 48 L N 0.214 121.492 121.223 0.091 0.000 2.305 48 L HA 0.422 4.762 4.340 0.000 0.000 0.281 48 L C 0.163 177.129 176.870 0.160 0.000 1.085 48 L CA -0.186 54.744 54.840 0.150 0.000 0.813 48 L CB 1.346 43.503 42.059 0.163 0.000 1.157 48 L HN 0.533 nan 8.230 nan 0.000 0.436 49 E N 3.001 123.306 120.200 0.175 0.000 2.218 49 E HA 0.139 4.489 4.350 0.000 0.000 0.263 49 E C -1.453 175.289 176.600 0.237 0.000 0.879 49 E CA -0.829 55.676 56.400 0.176 0.000 0.762 49 E CB 1.408 31.169 29.700 0.101 0.000 1.166 49 E HN 0.487 nan 8.360 nan 0.000 0.415 50 W N 5.694 127.058 121.300 0.106 0.000 2.216 50 W HA 0.219 4.880 4.660 0.000 0.000 0.326 50 W C -0.470 176.139 176.519 0.150 0.000 1.319 50 W CA -0.077 57.341 57.345 0.121 0.000 1.213 50 W CB 0.995 30.495 29.460 0.067 0.000 1.171 50 W HN 0.365 nan 8.180 nan 0.000 0.557 51 V N 4.407 123.959 119.914 -0.604 0.000 2.854 51 V HA 0.496 4.616 4.120 0.000 0.000 0.236 51 V C 0.650 176.184 176.094 -0.932 0.000 1.157 51 V CA 0.875 62.869 62.300 -0.510 0.000 1.187 51 V CB -0.360 31.511 31.823 0.079 0.000 0.949 51 V HN 0.761 nan 8.190 nan 0.000 0.488 52 A N -1.027 121.296 122.820 -0.827 0.000 2.608 52 A HA 0.765 5.086 4.320 0.000 0.000 0.292 52 A C -0.981 176.804 177.584 0.336 0.000 1.066 52 A CA -0.271 51.535 52.037 -0.385 0.000 0.676 52 A CB 1.668 20.540 19.000 -0.214 0.000 1.277 52 A HN 0.075 nan 8.150 nan 0.000 0.413 53 S N -0.213 115.773 115.700 0.478 0.000 2.569 53 S HA 0.839 5.310 4.470 0.000 0.000 0.280 53 S C -1.080 173.675 174.600 0.258 0.000 1.111 53 S CA -0.400 58.117 58.200 0.528 0.000 0.887 53 S CB 1.664 65.317 63.200 0.755 0.000 1.095 53 S HN 1.029 nan 8.310 nan 0.000 0.476 54 I N 1.431 122.089 120.570 0.146 0.000 2.722 54 I HA 0.594 4.764 4.170 0.000 0.000 0.295 54 I C -1.207 174.834 176.117 -0.126 0.000 1.161 54 I CA -0.109 61.203 61.300 0.020 0.000 1.032 54 I CB 2.032 40.045 38.000 0.021 0.000 1.244 54 I HN 0.610 nan 8.210 nan 0.000 0.421 55 S N 3.805 119.347 115.700 -0.262 0.000 2.659 55 S HA 0.389 4.859 4.470 0.000 0.000 0.312 55 S C 0.539 175.030 174.600 -0.183 0.000 1.114 55 S CA -0.439 57.493 58.200 -0.446 0.000 1.063 55 S CB 1.655 64.277 63.200 -0.963 0.000 0.996 55 S HN 0.718 nan 8.310 nan 0.000 0.478 56 S N 3.528 119.155 115.700 -0.122 0.000 2.355 56 S HA -0.076 4.394 4.470 0.000 0.000 0.222 56 S C 1.970 176.524 174.600 -0.077 0.000 1.031 56 S CA 1.457 59.616 58.200 -0.068 0.000 0.993 56 S CB -0.381 62.792 63.200 -0.044 0.000 0.859 56 S HN 0.735 nan 8.310 nan 0.000 0.453 57 S N 0.074 115.711 115.700 -0.105 0.000 2.423 57 S HA 0.008 4.478 4.470 0.000 0.000 0.231 57 S C 1.138 175.579 174.600 -0.264 0.000 1.014 57 S CA 0.907 59.005 58.200 -0.171 0.000 0.965 57 S CB -0.241 62.846 63.200 -0.189 0.000 0.785 57 S HN 0.546 nan 8.310 nan 0.000 0.495 58 Y N 0.694 120.939 120.300 -0.092 0.000 2.457 58 Y HA 0.306 4.856 4.550 0.000 0.000 0.263 58 Y C 1.669 177.536 175.900 -0.056 0.000 1.164 58 Y CA -0.272 57.797 58.100 -0.052 0.000 1.274 58 Y CB -0.150 38.288 38.460 -0.037 0.000 1.097 58 Y HN 0.271 nan 8.280 nan 0.000 0.523 59 G N 1.014 109.832 108.800 0.031 0.000 2.341 59 G HA2 -0.279 3.681 3.960 0.000 0.000 0.292 59 G HA3 -0.279 3.681 3.960 0.000 0.000 0.292 59 G C -0.162 174.723 174.900 -0.025 0.000 1.021 59 G CA 0.605 45.705 45.100 0.001 0.000 0.905 59 G HN 0.260 nan 8.290 nan 0.000 0.508 60 S N -0.368 115.294 115.700 -0.063 0.000 2.501 60 S HA 0.861 5.331 4.470 0.000 0.000 0.301 60 S C 0.228 174.652 174.600 -0.294 0.000 1.096 60 S CA 0.050 58.124 58.200 -0.210 0.000 1.063 60 S CB 2.201 65.326 63.200 -0.124 0.000 1.042 60 S HN 1.174 nan 8.310 nan 0.000 0.494 61 T N 0.219 114.490 114.554 -0.471 0.000 2.909 61 T HA 0.771 5.121 4.350 0.000 0.000 0.299 61 T C -1.563 172.758 174.700 -0.632 0.000 1.073 61 T CA -0.624 61.247 62.100 -0.381 0.000 0.999 61 T CB 0.803 69.602 68.868 -0.115 0.000 1.098 61 T HN 0.457 nan 8.240 nan 0.000 0.477 62 Y N -0.101 120.137 120.300 -0.103 0.000 2.524 62 Y HA 0.695 5.245 4.550 0.000 0.000 0.347 62 Y C -1.151 174.630 175.900 -0.199 0.000 1.005 62 Y CA -1.294 56.850 58.100 0.073 0.000 1.025 62 Y CB 2.080 40.707 38.460 0.278 0.000 1.275 62 Y HN 0.757 nan 8.280 nan 0.000 0.460 63 Y N 0.116 120.628 120.300 0.354 0.000 2.492 63 Y HA 0.693 5.243 4.550 0.000 0.000 0.346 63 Y C -0.036 175.777 175.900 -0.146 0.000 0.997 63 Y CA -1.577 56.487 58.100 -0.060 0.000 1.025 63 Y CB 1.855 40.306 38.460 -0.016 0.000 1.263 63 Y HN 0.754 nan 8.280 nan 0.000 0.454 64 A N 1.497 124.065 122.820 -0.419 0.000 2.462 64 A HA 0.109 4.429 4.320 0.000 0.000 0.243 64 A C 0.788 178.375 177.584 0.005 0.000 1.076 64 A CA -0.169 51.790 52.037 -0.130 0.000 0.773 64 A CB 0.127 18.992 19.000 -0.226 0.000 1.010 64 A HN 0.902 nan 8.150 nan 0.000 0.493 65 D N 1.457 121.899 120.400 0.071 0.000 2.172 65 D HA -0.180 4.460 4.640 0.000 0.000 0.196 65 D C 2.239 178.516 176.300 -0.038 0.000 0.999 65 D CA 2.206 56.226 54.000 0.033 0.000 0.856 65 D CB -0.276 40.553 40.800 0.047 0.000 0.934 65 D HN 0.705 nan 8.370 nan 0.000 0.453 66 S N -0.311 115.352 115.700 -0.061 0.000 2.507 66 S HA -0.084 4.386 4.470 0.000 0.000 0.235 66 S C 1.831 176.288 174.600 -0.239 0.000 0.988 66 S CA 1.035 59.167 58.200 -0.113 0.000 0.944 66 S CB -0.159 62.989 63.200 -0.087 0.000 0.762 66 S HN 0.283 nan 8.310 nan 0.000 0.526 67 V N -3.593 116.143 119.914 -0.297 0.000 3.451 67 V HA 0.415 4.535 4.120 0.000 0.000 0.288 67 V C 0.162 176.044 176.094 -0.353 0.000 1.502 67 V CA -0.738 61.228 62.300 -0.556 0.000 1.026 67 V CB -0.543 30.797 31.823 -0.805 0.000 0.840 67 V HN 0.128 nan 8.190 nan 0.000 0.437 68 K N 1.753 122.023 120.400 -0.216 0.000 2.489 68 K HA 0.418 4.739 4.320 0.000 0.000 0.278 68 K C 1.356 177.827 176.600 -0.215 0.000 1.000 68 K CA 1.317 57.457 56.287 -0.245 0.000 1.012 68 K CB 0.469 32.891 32.500 -0.129 0.000 0.903 68 K HN 0.631 nan 8.250 nan 0.000 0.485 69 G N 2.778 111.431 108.800 -0.245 0.000 2.729 69 G HA2 -0.352 3.608 3.960 0.000 0.000 0.216 69 G HA3 -0.352 3.608 3.960 0.000 0.000 0.216 69 G C 0.986 175.829 174.900 -0.096 0.000 1.252 69 G CA 0.233 45.244 45.100 -0.148 0.000 0.751 69 G HN 0.642 nan 8.290 nan 0.000 0.527 70 R N -0.483 119.981 120.500 -0.061 0.000 2.173 70 R HA 0.370 4.710 4.340 0.000 0.000 0.208 70 R C 0.284 176.775 176.300 0.319 0.000 1.035 70 R CA 0.628 56.781 56.100 0.088 0.000 1.004 70 R CB 0.149 30.510 30.300 0.102 0.000 0.917 70 R HN 0.302 nan 8.270 nan 0.000 0.462 71 F N 0.759 120.640 119.950 -0.115 0.000 2.480 71 F HA 0.397 4.925 4.527 0.000 0.000 0.329 71 F C 0.116 175.892 175.800 -0.039 0.000 1.091 71 F CA -1.421 56.546 58.000 -0.055 0.000 0.972 71 F CB 2.000 41.017 39.000 0.027 0.000 1.150 71 F HN -0.294 nan 8.300 nan 0.000 0.467 72 T N 4.165 118.853 114.554 0.223 0.000 2.841 72 T HA 0.492 4.842 4.350 0.000 0.000 0.285 72 T C -0.503 174.371 174.700 0.289 0.000 0.991 72 T CA -0.400 61.869 62.100 0.282 0.000 0.966 72 T CB 1.655 70.592 68.868 0.114 0.000 0.962 72 T HN 0.501 nan 8.240 nan 0.000 0.438 73 I N 3.672 124.478 120.570 0.393 0.000 2.385 73 I HA 0.614 4.784 4.170 0.000 0.000 0.294 73 I C 0.023 176.270 176.117 0.218 0.000 0.988 73 I CA 0.102 61.547 61.300 0.243 0.000 1.265 73 I CB 0.660 38.756 38.000 0.161 0.000 1.388 73 I HN 0.840 nan 8.210 nan 0.000 0.480 74 S N 5.779 121.626 115.700 0.245 0.000 2.638 74 S HA 0.943 5.413 4.470 0.000 0.000 0.274 74 S C -1.008 173.754 174.600 0.271 0.000 1.157 74 S CA -0.736 57.597 58.200 0.221 0.000 0.826 74 S CB 1.834 65.153 63.200 0.198 0.000 1.139 74 S HN 0.902 nan 8.310 nan 0.000 0.474 75 A N 0.425 123.374 122.820 0.214 0.000 2.486 75 A HA 0.742 5.062 4.320 0.000 0.000 0.300 75 A C -1.853 175.846 177.584 0.192 0.000 1.048 75 A CA -0.506 51.633 52.037 0.170 0.000 0.696 75 A CB 1.720 20.756 19.000 0.060 0.000 1.278 75 A HN 0.783 nan 8.150 nan 0.000 0.405 76 D N 1.774 122.308 120.400 0.224 0.000 2.414 76 D HA 0.375 5.015 4.640 0.000 0.000 0.232 76 D C 1.337 177.674 176.300 0.061 0.000 1.070 76 D CA 0.421 54.518 54.000 0.162 0.000 0.839 76 D CB 1.568 42.516 40.800 0.246 0.000 1.079 76 D HN 0.534 nan 8.370 nan 0.000 0.521 77 T N -0.176 114.391 114.554 0.022 0.000 2.985 77 T HA -0.134 4.216 4.350 0.000 0.000 0.266 77 T C 1.839 176.526 174.700 -0.022 0.000 1.076 77 T CA 1.108 63.197 62.100 -0.018 0.000 1.135 77 T CB -0.192 68.661 68.868 -0.024 0.000 0.890 77 T HN 0.285 nan 8.240 nan 0.000 0.480 78 S N 1.721 117.420 115.700 -0.002 0.000 2.442 78 S HA -0.015 4.455 4.470 0.000 0.000 0.236 78 S C 1.770 176.369 174.600 -0.003 0.000 1.007 78 S CA 0.510 58.708 58.200 -0.005 0.000 0.965 78 S CB -0.460 62.742 63.200 0.004 0.000 0.773 78 S HN 0.611 nan 8.310 nan 0.000 0.504 79 K N 0.490 120.897 120.400 0.011 0.000 2.358 79 K HA 0.241 4.562 4.320 0.000 0.000 0.200 79 K C 0.114 176.691 176.600 -0.038 0.000 1.030 79 K CA 0.034 56.329 56.287 0.013 0.000 1.097 79 K CB -0.039 32.509 32.500 0.080 0.000 0.862 79 K HN 0.293 nan 8.250 nan 0.000 0.534 80 N N 1.995 120.651 118.700 -0.074 0.000 2.708 80 N HA -0.147 4.594 4.740 0.000 0.000 0.251 80 N C -1.618 173.791 175.510 -0.168 0.000 1.017 80 N CA 1.021 53.981 53.050 -0.150 0.000 0.742 80 N CB -0.806 37.564 38.487 -0.195 0.000 0.943 80 N HN 0.088 nan 8.380 nan 0.000 0.539 81 T N -0.523 113.939 114.554 -0.152 0.000 2.921 81 T HA 0.768 5.118 4.350 0.000 0.000 0.297 81 T C -0.217 174.224 174.700 -0.431 0.000 1.013 81 T CA -0.065 61.866 62.100 -0.282 0.000 0.990 81 T CB 1.812 70.511 68.868 -0.282 0.000 1.023 81 T HN 0.353 nan 8.240 nan 0.000 0.447 82 A N 2.609 125.182 122.820 -0.412 0.000 2.294 82 A HA 0.922 5.242 4.320 0.000 0.000 0.330 82 A C -1.507 175.863 177.584 -0.356 0.000 1.133 82 A CA -0.606 51.284 52.037 -0.244 0.000 0.836 82 A CB 0.677 19.660 19.000 -0.028 0.000 1.190 82 A HN 0.804 nan 8.150 nan 0.000 0.492 83 Y N -0.870 119.640 120.300 0.351 0.000 2.581 83 Y HA 0.636 5.186 4.550 0.000 0.000 0.345 83 Y C -0.668 175.305 175.900 0.122 0.000 1.036 83 Y CA -0.895 57.355 58.100 0.250 0.000 1.042 83 Y CB 2.117 40.624 38.460 0.077 0.000 1.289 83 Y HN 0.534 nan 8.280 nan 0.000 0.471 84 L N 2.431 123.536 121.223 -0.196 0.000 2.415 84 L HA 0.480 4.821 4.340 0.000 0.000 0.268 84 L C -1.017 175.601 176.870 -0.419 0.000 0.984 84 L CA -0.672 53.843 54.840 -0.541 0.000 0.853 84 L CB 1.389 42.610 42.059 -1.398 0.000 1.215 84 L HN 0.651 nan 8.230 nan 0.000 0.419 85 Q N 4.820 124.474 119.800 -0.243 0.000 2.307 85 Q HA 0.470 4.810 4.340 0.000 0.000 0.259 85 Q C -1.207 174.553 176.000 -0.400 0.000 0.998 85 Q CA 0.625 56.277 55.803 -0.251 0.000 0.923 85 Q CB 0.772 29.434 28.738 -0.127 0.000 1.196 85 Q HN 0.668 nan 8.270 nan 0.000 0.416 86 M N 4.384 123.648 119.600 -0.561 0.000 2.149 86 M HA 0.457 4.938 4.480 0.000 0.000 0.342 86 M C -0.799 175.289 176.300 -0.353 0.000 1.068 86 M CA -0.546 54.226 55.300 -0.880 0.000 0.991 86 M CB 1.281 33.214 32.600 -1.111 0.000 1.596 86 M HN 0.561 nan 8.290 nan 0.000 0.439 87 N N 0.446 119.094 118.700 -0.086 0.000 2.453 87 N HA 0.402 5.142 4.740 0.000 0.000 0.290 87 N C -0.422 175.154 175.510 0.110 0.000 1.250 87 N CA -0.505 52.551 53.050 0.010 0.000 0.815 87 N CB 1.856 40.350 38.487 0.011 0.000 1.381 87 N HN 0.623 nan 8.380 nan 0.000 0.510 88 S N -0.137 115.596 115.700 0.055 0.000 3.559 88 S HA -0.180 4.290 4.470 0.000 0.000 0.369 88 S C 0.207 174.863 174.600 0.094 0.000 0.987 88 S CA 0.171 58.406 58.200 0.059 0.000 1.187 88 S CB -1.542 61.686 63.200 0.047 0.000 0.914 88 S HN 0.365 nan 8.310 nan 0.000 0.480 89 L N 1.078 122.354 121.223 0.089 0.000 2.485 89 L HA 0.189 4.529 4.340 0.000 0.000 0.275 89 L C 1.154 178.078 176.870 0.091 0.000 1.207 89 L CA 0.621 55.530 54.840 0.114 0.000 0.855 89 L CB 0.306 42.397 42.059 0.054 0.000 1.114 89 L HN 0.324 nan 8.230 nan 0.000 0.485 90 R N 1.747 122.313 120.500 0.110 0.000 2.854 90 R HA 0.471 4.811 4.340 0.000 0.000 0.271 90 R C 0.694 177.053 176.300 0.099 0.000 0.996 90 R CA -0.444 55.707 56.100 0.084 0.000 0.961 90 R CB 1.446 31.787 30.300 0.067 0.000 1.182 90 R HN 0.716 nan 8.270 nan 0.000 0.479 91 A N 1.411 124.281 122.820 0.084 0.000 1.948 91 A HA -0.225 4.095 4.320 0.000 0.000 0.220 91 A C 1.661 179.307 177.584 0.104 0.000 1.177 91 A CA 1.973 54.066 52.037 0.094 0.000 0.636 91 A CB -0.583 18.463 19.000 0.078 0.000 0.815 91 A HN 0.877 nan 8.150 nan 0.000 0.449 92 E N -0.496 119.758 120.200 0.089 0.000 2.478 92 E HA -0.143 4.208 4.350 0.000 0.000 0.198 92 E C 0.041 176.713 176.600 0.120 0.000 1.046 92 E CA 0.977 57.429 56.400 0.088 0.000 0.870 92 E CB -0.260 29.475 29.700 0.059 0.000 0.818 92 E HN 0.560 nan 8.360 nan 0.000 0.527 93 D N 1.407 121.908 120.400 0.169 0.000 2.350 93 D HA -0.001 4.639 4.640 0.000 0.000 0.213 93 D C -0.012 176.483 176.300 0.325 0.000 1.031 93 D CA 0.313 54.484 54.000 0.286 0.000 0.861 93 D CB 0.228 41.245 40.800 0.361 0.000 0.926 93 D HN 0.033 nan 8.370 nan 0.000 0.520 94 T N 1.677 116.361 114.554 0.218 0.000 2.831 94 T HA 0.375 4.725 4.350 0.000 0.000 0.291 94 T C 0.228 175.044 174.700 0.194 0.000 0.981 94 T CA 0.158 62.380 62.100 0.204 0.000 1.174 94 T CB 0.630 69.591 68.868 0.155 0.000 0.929 94 T HN 0.175 nan 8.240 nan 0.000 0.532 95 A N 3.115 126.075 122.820 0.234 0.000 2.569 95 A HA 0.536 4.856 4.320 0.000 0.000 0.292 95 A C -0.884 176.794 177.584 0.156 0.000 1.032 95 A CA -0.845 51.261 52.037 0.115 0.000 0.669 95 A CB 0.794 19.725 19.000 -0.116 0.000 1.290 95 A HN 0.559 nan 8.150 nan 0.000 0.422 96 V N 1.835 121.760 119.914 0.019 0.000 2.470 96 V HA 0.275 4.396 4.120 0.000 0.000 0.276 96 V C -0.886 175.121 176.094 -0.146 0.000 1.040 96 V CA 0.345 62.605 62.300 -0.066 0.000 1.008 96 V CB 0.014 31.698 31.823 -0.232 0.000 0.990 96 V HN 0.628 nan 8.190 nan 0.000 0.477 97 Y N 5.107 125.354 120.300 -0.089 0.000 2.367 97 Y HA 0.500 5.050 4.550 0.000 0.000 0.342 97 Y C -0.059 175.920 175.900 0.131 0.000 0.979 97 Y CA -0.620 57.547 58.100 0.112 0.000 1.161 97 Y CB 0.660 39.225 38.460 0.175 0.000 1.155 97 Y HN 0.523 nan 8.280 nan 0.000 0.503 98 Y N 1.994 122.570 120.300 0.460 0.000 2.352 98 Y HA 0.496 5.047 4.550 0.000 0.000 0.326 98 Y C 0.496 176.493 175.900 0.161 0.000 1.166 98 Y CA -1.272 57.042 58.100 0.356 0.000 1.182 98 Y CB 1.006 39.737 38.460 0.452 0.000 1.216 98 Y HN 0.664 nan 8.280 nan 0.000 0.474 99 c N 0.658 119.241 118.600 -0.028 0.000 2.397 99 c HA 1.028 5.599 4.570 0.000 0.000 0.343 99 c C -0.079 173.855 174.090 -0.261 0.000 1.188 99 c CA -0.782 55.228 56.329 -0.532 0.000 1.992 99 c CB 0.367 42.227 42.510 -1.084 0.000 2.358 99 c HN 1.041 nan 8.230 nan 0.000 0.518 100 A N 2.236 124.848 122.820 -0.347 0.000 2.606 100 A HA 0.963 5.283 4.320 0.000 0.000 0.293 100 A C -0.769 176.746 177.584 -0.114 0.000 1.082 100 A CA -0.919 50.885 52.037 -0.388 0.000 0.685 100 A CB 1.321 19.620 19.000 -1.169 0.000 1.284 100 A HN 1.190 nan 8.150 nan 0.000 0.408 101 R N -0.318 120.163 120.500 -0.032 0.000 2.854 101 R HA 0.853 5.193 4.340 0.000 0.000 0.271 101 R C -1.409 174.994 176.300 0.173 0.000 0.996 101 R CA -0.514 55.628 56.100 0.071 0.000 0.961 101 R CB 1.813 32.100 30.300 -0.023 0.000 1.182 101 R HN 0.405 nan 8.270 nan 0.000 0.479 102 T N 2.243 116.983 114.554 0.309 0.000 2.864 102 T HA 0.269 4.619 4.350 0.000 0.000 0.310 102 T C 0.090 175.000 174.700 0.348 0.000 1.040 102 T CA -0.734 61.571 62.100 0.342 0.000 0.977 102 T CB 1.061 70.249 68.868 0.533 0.000 0.976 102 T HN 0.536 nan 8.240 nan 0.000 0.459 103 V N 2.564 122.547 119.914 0.116 0.000 3.083 103 V HA 0.478 4.598 4.120 0.000 0.000 0.306 103 V C 1.753 177.697 176.094 -0.249 0.000 1.077 103 V CA -0.611 61.702 62.300 0.022 0.000 1.073 103 V CB 0.888 32.660 31.823 -0.085 0.000 1.081 103 V HN 0.829 nan 8.190 nan 0.000 0.474 104 R N 2.135 122.314 120.500 -0.535 0.000 2.091 104 R HA 0.201 4.541 4.340 0.000 0.000 0.238 104 R C 1.026 177.028 176.300 -0.497 0.000 1.136 104 R CA 1.501 56.936 56.100 -1.109 0.000 0.959 104 R CB -0.698 29.154 30.300 -0.748 0.000 0.856 104 R HN 1.795 nan 8.270 nan 0.000 0.437 105 G N -2.876 105.777 108.800 -0.245 0.000 2.746 105 G HA2 -0.126 3.834 3.960 0.000 0.000 0.685 105 G HA3 -0.126 3.834 3.960 0.000 0.000 0.685 105 G C 0.135 175.025 174.900 -0.016 0.000 1.350 105 G CA -0.111 44.916 45.100 -0.122 0.000 0.837 105 G HN 0.445 nan 8.290 nan 0.000 0.564 106 S N -0.272 115.420 115.700 -0.013 0.000 2.540 106 S HA 0.569 5.040 4.470 0.000 0.000 0.218 106 S C 0.825 175.437 174.600 0.019 0.000 0.977 106 S CA 1.432 59.652 58.200 0.032 0.000 0.918 106 S CB 0.140 63.339 63.200 -0.002 0.000 0.806 106 S HN 0.767 nan 8.310 nan 0.000 0.496 107 K N 1.162 121.514 120.400 -0.079 0.000 2.375 107 K HA 0.643 4.964 4.320 0.000 0.000 0.249 107 K C -0.219 176.095 176.600 -0.477 0.000 0.942 107 K CA -0.557 55.609 56.287 -0.203 0.000 0.806 107 K CB 1.398 33.806 32.500 -0.153 0.000 1.227 107 K HN 0.107 nan 8.250 nan 0.000 0.430 108 K N 2.313 122.349 120.400 -0.607 0.000 2.401 108 K HA 0.193 4.514 4.320 0.000 0.000 0.278 108 K C -2.054 174.331 176.600 -0.358 0.000 1.018 108 K CA -1.132 54.758 56.287 -0.661 0.000 0.981 108 K CB -1.040 31.178 32.500 -0.470 0.000 0.933 108 K HN 0.574 nan 8.250 nan 0.000 0.477 109 P HA 0.203 nan 4.420 nan 0.000 0.282 109 P C -1.039 176.044 177.300 -0.362 0.000 1.262 109 P CA -0.451 62.453 63.100 -0.327 0.000 0.773 109 P CB 0.091 31.671 31.700 -0.201 0.000 0.879 110 Y N 2.411 122.626 120.300 -0.141 0.000 2.717 110 Y HA -0.014 4.536 4.550 0.000 0.000 0.330 110 Y C 1.420 177.162 175.900 -0.264 0.000 1.217 110 Y CA 0.724 58.694 58.100 -0.218 0.000 1.506 110 Y CB -0.395 38.001 38.460 -0.107 0.000 1.268 110 Y HN 0.400 nan 8.280 nan 0.000 0.561 111 F N -0.564 119.245 119.950 -0.236 0.000 2.656 111 F HA -0.393 4.134 4.527 0.000 0.000 0.381 111 F C 0.982 176.378 175.800 -0.674 0.000 0.603 111 F CA 0.680 58.327 58.000 -0.589 0.000 1.335 111 F CB -2.039 36.293 39.000 -1.113 0.000 1.836 111 F HN 0.494 nan 8.300 nan 0.000 0.290 112 S N -1.197 114.294 115.700 -0.349 0.000 3.682 112 S HA 0.037 4.507 4.470 0.000 0.000 0.354 112 S C 1.349 175.816 174.600 -0.222 0.000 1.034 112 S CA 1.093 59.147 58.200 -0.244 0.000 1.084 112 S CB -1.703 61.396 63.200 -0.168 0.000 0.903 112 S HN 2.240 nan 8.310 nan 0.000 0.470 113 G N 0.418 109.044 108.800 -0.290 0.000 2.203 113 G HA2 -0.359 3.601 3.960 0.000 0.000 0.263 113 G HA3 -0.359 3.601 3.960 0.000 0.000 0.263 113 G C 0.264 175.204 174.900 0.067 0.000 1.012 113 G CA 0.321 45.359 45.100 -0.103 0.000 0.749 113 G HN 1.122 nan 8.290 nan 0.000 0.512 114 W N -2.591 118.657 121.300 -0.086 0.000 5.121 114 W HA -0.219 4.441 4.660 0.000 0.000 0.372 114 W C 1.110 177.542 176.519 -0.144 0.000 1.394 114 W CA 0.395 57.663 57.345 -0.129 0.000 0.885 114 W CB -2.088 27.206 29.460 -0.276 0.000 2.520 114 W HN 1.530 nan 8.180 nan 0.000 1.455 115 A N 0.858 123.680 122.820 0.002 0.000 2.540 115 A HA 0.367 4.687 4.320 0.000 0.000 0.239 115 A C 0.601 178.201 177.584 0.027 0.000 1.061 115 A CA 0.447 52.490 52.037 0.010 0.000 0.758 115 A CB 0.232 19.234 19.000 0.003 0.000 0.991 115 A HN 0.238 nan 8.150 nan 0.000 0.502 116 M N 2.995 122.613 119.600 0.029 0.000 2.206 116 M HA 0.145 4.625 4.480 0.000 0.000 0.353 116 M C 0.035 176.420 176.300 0.142 0.000 1.242 116 M CA -0.177 55.099 55.300 -0.040 0.000 1.179 116 M CB 0.572 32.922 32.600 -0.417 0.000 1.374 116 M HN 0.858 nan 8.290 nan 0.000 0.427 117 D N 0.916 121.382 120.400 0.110 0.000 2.347 117 D HA -0.078 4.562 4.640 0.000 0.000 0.213 117 D C -0.297 176.153 176.300 0.250 0.000 0.985 117 D CA 0.735 54.825 54.000 0.151 0.000 0.879 117 D CB 0.244 41.083 40.800 0.066 0.000 0.919 117 D HN 0.465 nan 8.370 nan 0.000 0.526 118 Y N -0.589 119.762 120.300 0.086 0.000 2.442 118 Y HA 0.419 4.969 4.550 0.000 0.000 0.330 118 Y C -2.095 173.884 175.900 0.133 0.000 1.100 118 Y CA -1.394 56.787 58.100 0.135 0.000 1.034 118 Y CB 1.125 39.567 38.460 -0.030 0.000 1.285 118 Y HN -0.196 nan 8.280 nan 0.000 0.440 119 W N 4.308 125.279 121.300 -0.548 0.000 2.702 119 W HA 0.705 5.365 4.660 0.000 0.000 0.331 119 W C 0.299 176.613 176.519 -0.342 0.000 1.049 119 W CA -1.198 55.967 57.345 -0.299 0.000 1.230 119 W CB 1.659 30.936 29.460 -0.304 0.000 1.408 119 W HN 0.833 nan 8.180 nan 0.000 0.492 120 G N 1.284 110.197 108.800 0.189 0.000 2.684 120 G HA2 0.115 4.075 3.960 0.000 0.000 0.255 120 G HA3 0.115 4.075 3.960 0.000 0.000 0.255 120 G C 0.408 175.493 174.900 0.307 0.000 1.219 120 G CA -0.277 44.957 45.100 0.224 0.000 0.901 120 G HN 0.446 nan 8.290 nan 0.000 0.548 121 Q N -0.285 119.668 119.800 0.255 0.000 2.403 121 Q HA 0.222 4.563 4.340 0.000 0.000 0.203 121 Q C 1.247 177.415 176.000 0.280 0.000 0.932 121 Q CA 0.797 56.766 55.803 0.277 0.000 0.945 121 Q CB 0.178 29.012 28.738 0.160 0.000 1.045 121 Q HN 1.166 nan 8.270 nan 0.000 0.511 122 G N 0.265 109.192 108.800 0.210 0.000 2.662 122 G HA2 -0.147 3.813 3.960 0.000 0.000 0.686 122 G HA3 -0.147 3.813 3.960 0.000 0.000 0.686 122 G C -0.897 174.014 174.900 0.019 0.000 1.271 122 G CA -0.276 44.791 45.100 -0.056 0.000 0.816 122 G HN 0.082 nan 8.290 nan 0.000 0.608 123 T N -0.187 114.386 114.554 0.032 0.000 2.991 123 T HA 0.544 4.894 4.350 0.000 0.000 0.303 123 T C -0.505 174.230 174.700 0.058 0.000 1.015 123 T CA -0.330 61.804 62.100 0.056 0.000 1.007 123 T CB 1.159 70.081 68.868 0.090 0.000 1.034 123 T HN 1.582 nan 8.240 nan 0.000 0.446 124 L N 6.623 127.862 121.223 0.027 0.000 2.313 124 L HA 0.642 4.982 4.340 0.000 0.000 0.282 124 L C -0.820 176.071 176.870 0.034 0.000 1.092 124 L CA 0.134 54.998 54.840 0.041 0.000 0.831 124 L CB 0.664 42.726 42.059 0.004 0.000 1.159 124 L HN 0.454 nan 8.230 nan 0.000 0.442 125 V N 4.705 124.671 119.914 0.086 0.000 2.384 125 V HA 0.461 4.581 4.120 0.000 0.000 0.287 125 V C 0.025 176.167 176.094 0.079 0.000 1.020 125 V CA -0.434 61.882 62.300 0.026 0.000 0.850 125 V CB 1.547 33.314 31.823 -0.094 0.000 0.987 125 V HN 0.857 nan 8.190 nan 0.000 0.436 126 T N 4.604 119.185 114.554 0.046 0.000 2.791 126 T HA 0.417 4.767 4.350 0.000 0.000 0.288 126 T C -0.265 174.493 174.700 0.097 0.000 0.999 126 T CA -0.353 61.795 62.100 0.079 0.000 0.952 126 T CB 1.360 70.249 68.868 0.035 0.000 0.938 126 T HN 0.310 nan 8.240 nan 0.000 0.444 127 V N 3.620 123.606 119.914 0.120 0.000 2.334 127 V HA 0.667 4.787 4.120 0.000 0.000 0.267 127 V C 0.281 176.462 176.094 0.144 0.000 1.040 127 V CA -0.283 62.083 62.300 0.110 0.000 0.866 127 V CB 0.604 32.486 31.823 0.098 0.000 1.019 127 V HN 0.907 nan 8.190 nan 0.000 0.468 128 S N 2.841 118.637 115.700 0.161 0.000 2.550 128 S HA 0.446 4.916 4.470 0.000 0.000 0.270 128 S C 0.714 175.383 174.600 0.115 0.000 1.145 128 S CA 0.134 58.436 58.200 0.170 0.000 0.852 128 S CB 2.259 65.671 63.200 0.352 0.000 1.119 128 S HN 0.828 nan 8.310 nan 0.000 0.465 129 S N 1.944 117.670 115.700 0.042 0.000 2.517 129 S HA 0.426 4.896 4.470 0.000 0.000 0.214 129 S C 0.857 175.445 174.600 -0.021 0.000 0.991 129 S CA 0.291 58.501 58.200 0.017 0.000 0.906 129 S CB -0.211 62.987 63.200 -0.003 0.000 0.789 129 S HN 1.214 nan 8.310 nan 0.000 0.513 130 A N 2.207 124.960 122.820 -0.113 0.000 2.548 130 A HA 0.494 4.814 4.320 0.000 0.000 0.247 130 A C 0.617 178.190 177.584 -0.019 0.000 1.067 130 A CA -0.214 51.666 52.037 -0.262 0.000 0.757 130 A CB -0.122 18.338 19.000 -0.900 0.000 0.996 130 A HN 0.403 nan 8.150 nan 0.000 0.504 131 S N 0.973 116.683 115.700 0.017 0.000 2.593 131 S HA 0.366 4.836 4.470 0.000 0.000 0.269 131 S C 0.967 175.730 174.600 0.272 0.000 1.334 131 S CA 0.167 58.443 58.200 0.127 0.000 1.015 131 S CB 0.475 63.719 63.200 0.074 0.000 0.912 131 S HN 1.029 nan 8.310 nan 0.000 0.541 132 T N 0.439 115.153 114.554 0.267 0.000 2.916 132 T HA 0.317 4.667 4.350 0.000 0.000 0.303 132 T C -0.414 174.452 174.700 0.277 0.000 1.025 132 T CA -0.405 61.883 62.100 0.314 0.000 1.142 132 T CB 0.147 69.132 68.868 0.196 0.000 0.947 132 T HN 0.551 nan 8.240 nan 0.000 0.544 133 K N 1.815 122.424 120.400 0.349 0.000 2.482 133 K HA 0.553 4.873 4.320 0.000 0.000 0.251 133 K C 0.156 176.907 176.600 0.252 0.000 0.936 133 K CA -0.835 55.601 56.287 0.249 0.000 0.791 133 K CB 1.788 34.404 32.500 0.192 0.000 1.213 133 K HN 0.904 nan 8.250 nan 0.000 0.428 134 G N 3.786 112.702 108.800 0.193 0.000 2.444 134 G HA2 0.328 4.288 3.960 0.000 0.000 0.268 134 G HA3 0.328 4.288 3.960 0.000 0.000 0.268 134 G C -2.438 172.481 174.900 0.032 0.000 1.203 134 G CA -1.059 44.118 45.100 0.127 0.000 0.835 134 G HN 0.404 nan 8.290 nan 0.000 0.543 135 P HA 0.202 nan 4.420 nan 0.000 0.274 135 P C -0.241 177.017 177.300 -0.070 0.000 1.231 135 P CA -0.320 62.772 63.100 -0.013 0.000 0.790 135 P CB 1.279 32.915 31.700 -0.107 0.000 0.951 136 S N 0.532 116.178 115.700 -0.090 0.000 2.525 136 S HA 0.369 4.839 4.470 0.000 0.000 0.278 136 S C -0.011 174.289 174.600 -0.500 0.000 1.234 136 S CA -0.574 57.440 58.200 -0.309 0.000 1.058 136 S CB 0.586 63.607 63.200 -0.297 0.000 0.983 136 S HN 0.202 nan 8.310 nan 0.000 0.495 137 V N 4.237 123.787 119.914 -0.606 0.000 2.417 137 V HA 0.554 4.674 4.120 0.000 0.000 0.291 137 V C -1.010 174.700 176.094 -0.640 0.000 1.024 137 V CA -0.587 61.431 62.300 -0.470 0.000 0.861 137 V CB 0.591 32.266 31.823 -0.248 0.000 0.985 137 V HN 0.719 nan 8.190 nan 0.000 0.436 138 F N 5.435 125.407 119.950 0.035 0.000 2.546 138 F HA 0.671 5.198 4.527 0.000 0.000 0.320 138 F C -2.265 173.573 175.800 0.064 0.000 1.076 138 F CA -2.890 55.137 58.000 0.046 0.000 0.928 138 F CB 1.987 41.015 39.000 0.048 0.000 1.189 138 F HN 0.279 nan 8.300 nan 0.000 0.465 139 P HA 0.261 nan 4.420 nan 0.000 0.279 139 P C -0.906 176.510 177.300 0.193 0.000 1.239 139 P CA -0.217 63.004 63.100 0.203 0.000 0.789 139 P CB 1.219 33.020 31.700 0.168 0.000 0.933 140 L N 2.279 123.619 121.223 0.194 0.000 2.353 140 L HA 0.426 4.767 4.340 0.000 0.000 0.269 140 L C 0.883 177.823 176.870 0.117 0.000 1.085 140 L CA -0.834 54.095 54.840 0.148 0.000 0.938 140 L CB 0.403 42.558 42.059 0.160 0.000 1.312 140 L HN 0.373 nan 8.230 nan 0.000 0.429 141 A N 5.215 128.092 122.820 0.096 0.000 2.488 141 A HA 0.429 4.749 4.320 0.000 0.000 0.249 141 A C -2.060 175.551 177.584 0.045 0.000 1.083 141 A CA -0.888 51.195 52.037 0.077 0.000 0.768 141 A CB -0.415 18.627 19.000 0.070 0.000 1.017 141 A HN 0.394 nan 8.150 nan 0.000 0.496 142 P HA 0.108 nan 4.420 nan 0.000 0.271 142 P C 0.473 177.782 177.300 0.016 0.000 1.220 142 P CA 0.080 63.181 63.100 0.002 0.000 0.768 142 P CB 1.235 32.921 31.700 -0.022 0.000 0.848 143 S N 0.533 116.239 115.700 0.010 0.000 2.502 143 S HA 0.040 4.510 4.470 0.000 0.000 0.215 143 S C 1.010 175.615 174.600 0.008 0.000 1.009 143 S CA -0.151 58.056 58.200 0.012 0.000 0.908 143 S CB -0.339 62.868 63.200 0.011 0.000 0.801 143 S HN 0.475 nan 8.310 nan 0.000 0.505 144 S N 2.423 118.124 115.700 0.002 0.000 2.537 144 S HA 0.421 4.891 4.470 0.000 0.000 0.286 144 S C 0.315 174.920 174.600 0.008 0.000 1.299 144 S CA -0.084 58.117 58.200 0.001 0.000 1.067 144 S CB 0.026 63.222 63.200 -0.007 0.000 0.864 144 S HN 0.787 nan 8.310 nan 0.000 0.494 145 K N 2.950 123.355 120.400 0.009 0.000 2.412 145 K HA 0.233 4.554 4.320 0.000 0.000 0.281 145 K C 1.553 178.161 176.600 0.014 0.000 1.027 145 K CA 0.231 56.525 56.287 0.012 0.000 0.989 145 K CB -0.336 32.171 32.500 0.011 0.000 0.935 145 K HN 1.019 nan 8.250 nan 0.000 0.475 146 S N 0.354 116.066 115.700 0.020 0.000 2.419 146 S HA -0.167 4.303 4.470 0.000 0.000 0.233 146 S C 1.645 176.256 174.600 0.019 0.000 1.016 146 S CA 1.835 60.050 58.200 0.024 0.000 0.974 146 S CB -0.475 62.744 63.200 0.031 0.000 0.786 146 S HN 1.089 nan 8.310 nan 0.000 0.492 147 T N -0.301 114.262 114.554 0.015 0.000 3.122 147 T HA 0.228 4.578 4.350 0.000 0.000 0.250 147 T C 1.634 176.340 174.700 0.009 0.000 1.067 147 T CA 0.434 62.541 62.100 0.012 0.000 0.966 147 T CB -0.145 68.729 68.868 0.011 0.000 1.002 147 T HN 0.544 nan 8.240 nan 0.000 0.542 148 S N 1.046 116.751 115.700 0.008 0.000 2.474 148 S HA 0.242 4.712 4.470 0.000 0.000 0.235 148 S C 2.208 176.811 174.600 0.004 0.000 0.997 148 S CA 0.752 58.955 58.200 0.006 0.000 0.949 148 S CB -1.021 62.181 63.200 0.004 0.000 0.766 148 S HN 1.253 nan 8.310 nan 0.000 0.517 149 G N 0.042 108.845 108.800 0.005 0.000 2.179 149 G HA2 -0.132 3.828 3.960 0.000 0.000 0.260 149 G HA3 -0.132 3.828 3.960 0.000 0.000 0.260 149 G C 0.491 175.392 174.900 0.002 0.000 0.977 149 G CA 0.239 45.341 45.100 0.004 0.000 0.641 149 G HN 1.116 nan 8.290 nan 0.000 0.533 150 G N -1.246 107.554 108.800 0.000 0.000 2.890 150 G HA2 0.656 4.616 3.960 0.000 0.000 0.189 150 G HA3 0.656 4.616 3.960 0.000 0.000 0.189 150 G C -0.277 174.618 174.900 -0.008 0.000 1.342 150 G CA 0.521 45.619 45.100 -0.004 0.000 1.026 150 G HN 0.679 nan 8.290 nan 0.000 0.579 151 T N 0.324 114.870 114.554 -0.014 0.000 2.823 151 T HA 0.642 4.992 4.350 0.000 0.000 0.279 151 T C -0.108 174.571 174.700 -0.034 0.000 0.998 151 T CA -0.064 62.020 62.100 -0.026 0.000 0.994 151 T CB 1.557 70.409 68.868 -0.027 0.000 0.960 151 T HN 0.784 nan 8.240 nan 0.000 0.448 152 A N 2.069 124.856 122.820 -0.056 0.000 2.317 152 A HA 0.839 5.159 4.320 0.000 0.000 0.327 152 A C -0.060 177.456 177.584 -0.113 0.000 1.178 152 A CA -0.847 51.148 52.037 -0.071 0.000 0.817 152 A CB 0.641 19.598 19.000 -0.072 0.000 1.189 152 A HN 1.039 nan 8.150 nan 0.000 0.489 153 A N 2.102 124.868 122.820 -0.090 0.000 2.318 153 A HA 0.745 5.066 4.320 0.000 0.000 0.324 153 A C -0.412 177.106 177.584 -0.110 0.000 1.170 153 A CA -0.451 51.522 52.037 -0.106 0.000 0.810 153 A CB 0.292 19.267 19.000 -0.041 0.000 1.198 153 A HN 1.784 nan 8.150 nan 0.000 0.484 154 L N 0.179 121.291 121.223 -0.184 0.000 2.341 154 L HA 1.101 5.441 4.340 0.000 0.000 0.254 154 L C 0.064 176.867 176.870 -0.112 0.000 1.040 154 L CA -0.315 54.445 54.840 -0.134 0.000 0.837 154 L CB 1.767 43.703 42.059 -0.206 0.000 1.425 154 L HN 1.113 nan 8.230 nan 0.000 0.414 155 G N -1.196 107.669 108.800 0.109 0.000 2.490 155 G HA2 0.555 4.515 3.960 0.000 0.000 0.308 155 G HA3 0.555 4.515 3.960 0.000 0.000 0.308 155 G C -2.033 173.180 174.900 0.521 0.000 1.286 155 G CA -0.395 44.926 45.100 0.368 0.000 0.825 155 G HN 0.807 nan 8.290 nan 0.000 0.479 156 c N -0.494 118.388 118.600 0.471 0.000 2.609 156 c HA 0.679 5.249 4.570 0.000 0.000 0.313 156 c C -0.407 173.814 174.090 0.218 0.000 1.175 156 c CA -0.582 55.897 56.329 0.250 0.000 1.434 156 c CB 0.793 43.335 42.510 0.054 0.000 2.005 156 c HN 0.809 nan 8.230 nan 0.000 0.471 157 L N 4.276 125.627 121.223 0.215 0.000 2.260 157 L HA 0.629 4.969 4.340 0.000 0.000 0.289 157 L C -0.499 176.479 176.870 0.180 0.000 1.057 157 L CA 0.372 55.350 54.840 0.230 0.000 0.811 157 L CB 0.811 43.044 42.059 0.290 0.000 1.184 157 L HN 0.532 nan 8.230 nan 0.000 0.429 158 V N 5.835 125.841 119.914 0.154 0.000 2.277 158 V HA 0.411 4.531 4.120 0.000 0.000 0.269 158 V C 0.047 176.273 176.094 0.219 0.000 1.036 158 V CA -0.620 61.735 62.300 0.092 0.000 0.821 158 V CB 0.549 32.377 31.823 0.008 0.000 1.052 158 V HN 0.757 nan 8.190 nan 0.000 0.462 159 K N 3.070 123.594 120.400 0.207 0.000 2.270 159 K HA 0.506 4.826 4.320 0.000 0.000 0.255 159 K C -0.807 175.933 176.600 0.233 0.000 0.936 159 K CA -0.451 55.989 56.287 0.255 0.000 0.809 159 K CB 1.047 33.736 32.500 0.316 0.000 1.131 159 K HN 0.576 nan 8.250 nan 0.000 0.427 160 D N 2.414 122.926 120.400 0.186 0.000 2.897 160 D HA -0.195 4.445 4.640 0.000 0.000 0.250 160 D C -1.424 174.964 176.300 0.147 0.000 1.086 160 D CA 1.160 55.225 54.000 0.110 0.000 0.799 160 D CB -1.436 39.428 40.800 0.108 0.000 1.043 160 D HN 0.515 nan 8.370 nan 0.000 0.427 161 Y N -1.471 118.866 120.300 0.061 0.000 2.536 161 Y HA 0.810 5.361 4.550 0.000 0.000 0.347 161 Y C -1.204 174.834 175.900 0.230 0.000 1.000 161 Y CA -1.739 56.346 58.100 -0.024 0.000 1.051 161 Y CB 1.568 39.794 38.460 -0.390 0.000 1.259 161 Y HN -0.038 nan 8.280 nan 0.000 0.468 162 F N 4.372 124.434 119.950 0.186 0.000 2.596 162 F HA 0.726 5.253 4.527 0.000 0.000 0.311 162 F C -2.930 173.131 175.800 0.436 0.000 1.116 162 F CA -2.295 55.878 58.000 0.289 0.000 0.957 162 F CB 2.625 41.726 39.000 0.168 0.000 1.250 162 F HN 0.454 nan 8.300 nan 0.000 0.444 163 P HA 0.230 nan 4.420 nan 0.000 0.310 163 P C -0.960 176.267 177.300 -0.122 0.000 1.309 163 P CA -0.337 62.241 63.100 -0.871 0.000 0.769 163 P CB 1.059 32.103 31.700 -1.095 0.000 1.327 164 E N 0.314 120.289 120.200 -0.374 0.000 2.418 164 E HA 0.129 4.479 4.350 0.000 0.000 0.261 164 E C -1.758 174.788 176.600 -0.090 0.000 1.070 164 E CA -0.588 55.685 56.400 -0.211 0.000 0.931 164 E CB -0.406 29.054 29.700 -0.400 0.000 0.954 164 E HN 0.418 nan 8.360 nan 0.000 0.439 165 P HA 0.287 nan 4.420 nan 0.000 0.288 165 P C -0.873 176.443 177.300 0.026 0.000 1.300 165 P CA -0.644 62.455 63.100 -0.001 0.000 0.910 165 P CB 1.403 33.084 31.700 -0.032 0.000 1.256 166 V N -2.472 117.391 119.914 -0.086 0.000 2.715 166 V HA 0.858 4.978 4.120 0.000 0.000 0.310 166 V C -0.115 175.908 176.094 -0.117 0.000 1.054 166 V CA -0.643 61.539 62.300 -0.196 0.000 0.928 166 V CB 1.155 32.629 31.823 -0.581 0.000 1.007 166 V HN 0.768 nan 8.190 nan 0.000 0.437 167 T N 0.544 115.035 114.554 -0.106 0.000 2.888 167 T HA 0.832 5.183 4.350 0.000 0.000 0.284 167 T C -0.634 174.003 174.700 -0.105 0.000 1.017 167 T CA -0.727 61.326 62.100 -0.078 0.000 1.022 167 T CB 1.617 70.450 68.868 -0.058 0.000 1.013 167 T HN 0.957 nan 8.240 nan 0.000 0.465 168 V N 2.602 122.463 119.914 -0.088 0.000 2.577 168 V HA 0.735 4.856 4.120 0.000 0.000 0.303 168 V C 0.091 176.115 176.094 -0.116 0.000 1.042 168 V CA -0.759 61.456 62.300 -0.143 0.000 0.872 168 V CB 1.654 33.401 31.823 -0.127 0.000 0.998 168 V HN 1.303 nan 8.190 nan 0.000 0.423 169 S N 2.672 118.261 115.700 -0.186 0.000 2.751 169 S HA 0.840 5.310 4.470 0.000 0.000 0.310 169 S C -1.656 172.764 174.600 -0.300 0.000 1.128 169 S CA -0.792 57.349 58.200 -0.098 0.000 0.931 169 S CB 1.963 65.149 63.200 -0.024 0.000 1.177 169 S HN 0.523 nan 8.310 nan 0.000 0.530 170 W N 0.658 121.964 121.300 0.010 0.000 2.739 170 W HA 0.524 5.184 4.660 0.000 0.000 0.331 170 W C -0.340 176.203 176.519 0.039 0.000 1.049 170 W CA -0.310 57.057 57.345 0.037 0.000 1.234 170 W CB 0.927 30.418 29.460 0.050 0.000 1.404 170 W HN 0.813 nan 8.180 nan 0.000 0.477 171 N N 1.893 120.737 118.700 0.240 0.000 2.714 171 N HA -0.237 4.503 4.740 0.000 0.000 0.252 171 N C 0.069 175.626 175.510 0.078 0.000 1.014 171 N CA 1.664 54.797 53.050 0.139 0.000 0.735 171 N CB -1.728 36.849 38.487 0.149 0.000 0.924 171 N HN 0.527 nan 8.380 nan 0.000 0.540 172 S N -2.449 113.275 115.700 0.040 0.000 3.614 172 S HA -0.124 4.346 4.470 0.000 0.000 0.360 172 S C 1.431 176.049 174.600 0.031 0.000 1.023 172 S CA 1.804 60.014 58.200 0.015 0.000 1.114 172 S CB -1.567 61.636 63.200 0.005 0.000 0.907 172 S HN 1.583 nan 8.310 nan 0.000 0.470 173 G N -0.309 108.524 108.800 0.056 0.000 2.225 173 G HA2 -0.210 3.750 3.960 0.000 0.000 0.254 173 G HA3 -0.210 3.750 3.960 0.000 0.000 0.254 173 G C 0.977 175.914 174.900 0.063 0.000 0.988 173 G CA 0.925 46.060 45.100 0.058 0.000 0.625 173 G HN 1.734 nan 8.290 nan 0.000 0.527 174 A N -0.807 122.053 122.820 0.065 0.000 2.019 174 A HA 0.434 4.755 4.320 0.000 0.000 0.219 174 A C 1.348 178.975 177.584 0.073 0.000 1.164 174 A CA 1.802 53.873 52.037 0.057 0.000 0.644 174 A CB -0.012 19.015 19.000 0.045 0.000 0.805 174 A HN 1.315 nan 8.150 nan 0.000 0.449 175 L N 1.185 122.481 121.223 0.121 0.000 2.297 175 L HA 0.405 4.745 4.340 0.000 0.000 0.277 175 L C 0.941 177.872 176.870 0.101 0.000 1.040 175 L CA 0.757 55.670 54.840 0.122 0.000 0.867 175 L CB 0.928 43.108 42.059 0.202 0.000 1.244 175 L HN 0.299 nan 8.230 nan 0.000 0.433 176 T N -1.096 113.481 114.554 0.039 0.000 2.999 176 T HA 0.140 4.490 4.350 0.000 0.000 0.247 176 T C 0.871 175.539 174.700 -0.053 0.000 1.012 176 T CA 0.412 62.519 62.100 0.011 0.000 1.048 176 T CB -0.067 68.809 68.868 0.012 0.000 1.020 176 T HN 0.466 nan 8.240 nan 0.000 0.478 177 S N 0.998 116.664 115.700 -0.056 0.000 2.510 177 S HA 0.447 4.917 4.470 0.000 0.000 0.279 177 S C 1.542 176.051 174.600 -0.152 0.000 1.284 177 S CA 0.488 58.636 58.200 -0.088 0.000 1.059 177 S CB -0.414 62.755 63.200 -0.052 0.000 0.901 177 S HN 1.305 nan 8.310 nan 0.000 0.491 178 G N 3.015 111.689 108.800 -0.210 0.000 2.162 178 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 178 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 178 G C 0.071 174.689 174.900 -0.470 0.000 0.976 178 G CA 0.129 45.052 45.100 -0.296 0.000 0.655 178 G HN 1.017 nan 8.290 nan 0.000 0.533 179 V N 2.211 121.853 119.914 -0.453 0.000 2.530 179 V HA 0.499 4.619 4.120 0.000 0.000 0.282 179 V C 0.187 175.927 176.094 -0.590 0.000 1.048 179 V CA -0.436 61.614 62.300 -0.418 0.000 0.997 179 V CB 1.323 33.043 31.823 -0.172 0.000 0.987 179 V HN 0.362 nan 8.190 nan 0.000 0.477 180 H N 2.283 121.240 119.070 -0.187 0.000 2.991 180 H HA 0.315 4.872 4.556 0.000 0.000 0.304 180 H C -0.377 174.702 175.328 -0.415 0.000 1.040 180 H CA -0.448 55.389 56.048 -0.353 0.000 1.410 180 H CB 1.567 31.015 29.762 -0.523 0.000 1.529 180 H HN 0.533 nan 8.280 nan 0.000 0.509 181 T N 4.645 119.111 114.554 -0.146 0.000 2.733 181 T HA 0.244 4.595 4.350 0.000 0.000 0.294 181 T C 0.420 175.061 174.700 -0.099 0.000 0.956 181 T CA -0.386 61.691 62.100 -0.039 0.000 0.987 181 T CB -0.043 68.861 68.868 0.059 0.000 0.920 181 T HN 0.149 nan 8.240 nan 0.000 0.470 182 F N 4.109 124.142 119.950 0.138 0.000 2.399 182 F HA 0.347 4.875 4.527 0.000 0.000 0.342 182 F C -1.601 174.263 175.800 0.107 0.000 1.106 182 F CA -2.414 55.653 58.000 0.112 0.000 1.196 182 F CB -0.005 39.057 39.000 0.104 0.000 1.163 182 F HN 0.346 nan 8.300 nan 0.000 0.547 183 P HA 0.033 nan 4.420 nan 0.000 0.263 183 P C -0.789 176.647 177.300 0.226 0.000 1.175 183 P CA -0.087 63.137 63.100 0.207 0.000 0.761 183 P CB 0.245 32.050 31.700 0.176 0.000 0.794 184 A N 3.400 126.346 122.820 0.210 0.000 2.498 184 A HA 0.361 4.681 4.320 0.000 0.000 0.239 184 A C 0.345 178.082 177.584 0.255 0.000 1.068 184 A CA -0.142 52.050 52.037 0.258 0.000 0.766 184 A CB -0.261 18.892 19.000 0.254 0.000 1.003 184 A HN 0.486 nan 8.150 nan 0.000 0.497 185 V N 1.563 121.615 119.914 0.231 0.000 2.581 185 V HA 0.683 4.803 4.120 0.000 0.000 0.303 185 V C -0.185 175.978 176.094 0.114 0.000 1.041 185 V CA -1.118 61.281 62.300 0.165 0.000 0.907 185 V CB 1.265 33.138 31.823 0.083 0.000 0.994 185 V HN 0.848 nan 8.190 nan 0.000 0.442 186 L N 4.466 125.690 121.223 0.001 0.000 2.360 186 L HA 0.435 4.775 4.340 0.000 0.000 0.276 186 L C 0.404 177.170 176.870 -0.173 0.000 1.121 186 L CA 0.736 55.398 54.840 -0.297 0.000 0.845 186 L CB 0.704 42.576 42.059 -0.311 0.000 1.143 186 L HN 0.913 nan 8.230 nan 0.000 0.452 187 Q N 1.776 121.457 119.800 -0.199 0.000 2.199 187 Q HA 0.270 4.610 4.340 0.000 0.000 0.232 187 Q C 1.220 177.145 176.000 -0.125 0.000 0.969 187 Q CA 0.152 55.884 55.803 -0.118 0.000 0.925 187 Q CB 1.114 29.799 28.738 -0.088 0.000 1.198 187 Q HN 0.807 nan 8.270 nan 0.000 0.494 188 S N -0.597 115.052 115.700 -0.085 0.000 2.419 188 S HA -0.177 4.293 4.470 0.000 0.000 0.233 188 S C 1.749 176.296 174.600 -0.088 0.000 1.016 188 S CA 1.258 59.412 58.200 -0.077 0.000 0.974 188 S CB -0.417 62.751 63.200 -0.053 0.000 0.786 188 S HN 0.665 nan 8.310 nan 0.000 0.492 189 S N 0.825 116.470 115.700 -0.091 0.000 2.547 189 S HA 0.288 4.758 4.470 0.000 0.000 0.235 189 S C 1.783 176.298 174.600 -0.142 0.000 0.980 189 S CA 0.720 58.862 58.200 -0.096 0.000 0.941 189 S CB -1.026 62.131 63.200 -0.073 0.000 0.763 189 S HN 1.464 nan 8.310 nan 0.000 0.532 190 G N 0.402 109.093 108.800 -0.183 0.000 2.199 190 G HA2 -0.235 3.725 3.960 0.000 0.000 0.254 190 G HA3 -0.235 3.725 3.960 0.000 0.000 0.254 190 G C -0.061 174.653 174.900 -0.310 0.000 0.982 190 G CA 0.333 45.276 45.100 -0.261 0.000 0.632 190 G HN 0.554 nan 8.290 nan 0.000 0.529 191 L N 0.121 121.201 121.223 -0.239 0.000 2.343 191 L HA 0.662 5.002 4.340 0.000 0.000 0.275 191 L C 0.609 177.281 176.870 -0.329 0.000 1.056 191 L CA -1.463 53.270 54.840 -0.179 0.000 0.804 191 L CB 0.839 42.856 42.059 -0.070 0.000 1.203 191 L HN 0.098 nan 8.230 nan 0.000 0.440 192 Y N 0.535 120.626 120.300 -0.350 0.000 2.316 192 Y HA 0.425 4.975 4.550 0.000 0.000 0.324 192 Y C 0.625 176.276 175.900 -0.415 0.000 1.267 192 Y CA 0.141 57.931 58.100 -0.516 0.000 1.311 192 Y CB 1.637 39.529 38.460 -0.947 0.000 1.267 192 Y HN 0.507 nan 8.280 nan 0.000 0.516 193 S N 1.899 117.638 115.700 0.064 0.000 2.556 193 S HA 0.829 5.299 4.470 0.000 0.000 0.271 193 S C -1.814 172.954 174.600 0.281 0.000 1.135 193 S CA -0.636 57.693 58.200 0.214 0.000 0.858 193 S CB 0.793 64.074 63.200 0.135 0.000 1.114 193 S HN 0.629 nan 8.310 nan 0.000 0.468 194 L N 0.361 121.768 121.223 0.307 0.000 2.720 194 L HA 0.918 5.258 4.340 0.000 0.000 0.261 194 L C -0.995 176.026 176.870 0.252 0.000 1.046 194 L CA -0.506 54.498 54.840 0.274 0.000 0.886 194 L CB 1.412 43.652 42.059 0.301 0.000 1.493 194 L HN 0.438 nan 8.230 nan 0.000 0.407 195 S N 0.070 115.953 115.700 0.305 0.000 2.526 195 S HA 0.793 5.264 4.470 0.000 0.000 0.293 195 S C -0.982 173.876 174.600 0.429 0.000 1.092 195 S CA -0.573 57.829 58.200 0.338 0.000 0.980 195 S CB 1.694 65.079 63.200 0.309 0.000 1.048 195 S HN 0.855 nan 8.310 nan 0.000 0.483 196 S N 2.017 117.934 115.700 0.362 0.000 2.454 196 S HA 0.774 5.244 4.470 0.000 0.000 0.306 196 S C -0.498 174.380 174.600 0.463 0.000 1.100 196 S CA -0.599 57.833 58.200 0.387 0.000 1.087 196 S CB 0.409 63.848 63.200 0.398 0.000 1.019 196 S HN 0.716 nan 8.310 nan 0.000 0.480 197 V N 2.466 122.542 119.914 0.270 0.000 3.074 197 V HA 0.999 5.119 4.120 0.000 0.000 0.314 197 V C -0.653 175.303 176.094 -0.230 0.000 1.117 197 V CA -0.705 61.648 62.300 0.088 0.000 1.014 197 V CB 1.513 33.443 31.823 0.177 0.000 1.057 197 V HN 0.713 nan 8.190 nan 0.000 0.438 198 V N 1.711 121.358 119.914 -0.445 0.000 3.012 198 V HA 0.836 4.956 4.120 0.000 0.000 0.307 198 V C -0.218 175.643 176.094 -0.388 0.000 1.166 198 V CA 0.516 62.492 62.300 -0.539 0.000 0.974 198 V CB 2.722 33.985 31.823 -0.934 0.000 1.040 198 V HN 1.506 nan 8.190 nan 0.000 0.428 199 T N 2.986 117.371 114.554 -0.283 0.000 2.855 199 T HA 0.860 5.210 4.350 0.000 0.000 0.281 199 T C -0.582 173.990 174.700 -0.214 0.000 1.007 199 T CA -0.285 61.691 62.100 -0.207 0.000 1.009 199 T CB 1.432 70.241 68.868 -0.098 0.000 0.983 199 T HN 1.620 nan 8.240 nan 0.000 0.455 200 V N -1.197 118.600 119.914 -0.196 0.000 3.114 200 V HA 0.794 4.914 4.120 0.000 0.000 0.308 200 V C -3.245 172.807 176.094 -0.070 0.000 1.168 200 V CA -3.245 58.970 62.300 -0.142 0.000 1.015 200 V CB 1.524 33.212 31.823 -0.224 0.000 1.050 200 V HN 0.671 nan 8.190 nan 0.000 0.433 201 P HA 0.217 nan 4.420 nan 0.000 0.264 201 P C 0.840 178.146 177.300 0.010 0.000 1.193 201 P CA 0.427 63.528 63.100 0.000 0.000 0.763 201 P CB 0.848 32.559 31.700 0.017 0.000 0.810 202 S N 1.826 117.527 115.700 0.003 0.000 2.400 202 S HA -0.155 4.315 4.470 0.000 0.000 0.232 202 S C 1.842 176.460 174.600 0.030 0.000 1.025 202 S CA 1.808 60.014 58.200 0.011 0.000 0.993 202 S CB -0.721 62.482 63.200 0.005 0.000 0.808 202 S HN 0.682 nan 8.310 nan 0.000 0.478 203 S N 1.902 117.619 115.700 0.028 0.000 2.442 203 S HA -0.092 4.379 4.470 0.000 0.000 0.236 203 S C 1.849 176.475 174.600 0.044 0.000 1.007 203 S CA 1.115 59.333 58.200 0.030 0.000 0.965 203 S CB -0.585 62.628 63.200 0.021 0.000 0.773 203 S HN 0.612 nan 8.310 nan 0.000 0.504 204 S N 1.321 117.061 115.700 0.067 0.000 2.489 204 S HA 0.198 4.668 4.470 0.000 0.000 0.228 204 S C 0.680 175.361 174.600 0.135 0.000 0.995 204 S CA -0.363 57.897 58.200 0.100 0.000 0.934 204 S CB -0.809 62.487 63.200 0.160 0.000 0.771 204 S HN 0.532 nan 8.310 nan 0.000 0.522 205 L N 1.683 122.987 121.223 0.134 0.000 2.456 205 L HA 0.436 4.776 4.340 0.000 0.000 0.272 205 L C 1.817 178.739 176.870 0.086 0.000 1.189 205 L CA 0.506 55.434 54.840 0.146 0.000 0.846 205 L CB 0.057 42.177 42.059 0.101 0.000 1.111 205 L HN 0.506 nan 8.230 nan 0.000 0.475 206 G N 1.775 110.623 108.800 0.080 0.000 2.640 206 G HA2 -0.362 3.598 3.960 0.000 0.000 0.226 206 G HA3 -0.362 3.598 3.960 0.000 0.000 0.226 206 G C 0.963 175.871 174.900 0.014 0.000 1.222 206 G CA 0.617 45.742 45.100 0.042 0.000 0.729 206 G HN 0.575 nan 8.290 nan 0.000 0.516 207 T N 0.721 115.280 114.554 0.008 0.000 2.735 207 T HA 0.159 4.509 4.350 0.000 0.000 0.256 207 T C 1.152 175.812 174.700 -0.068 0.000 1.042 207 T CA 1.874 63.963 62.100 -0.018 0.000 1.147 207 T CB -0.079 68.785 68.868 -0.007 0.000 0.865 207 T HN 0.558 nan 8.240 nan 0.000 0.421 208 Q N 2.027 121.759 119.800 -0.114 0.000 2.267 208 Q HA 0.263 4.603 4.340 0.000 0.000 0.255 208 Q C -0.888 174.832 176.000 -0.467 0.000 0.923 208 Q CA 0.176 55.791 55.803 -0.314 0.000 0.925 208 Q CB 0.761 29.248 28.738 -0.419 0.000 1.195 208 Q HN 0.101 nan 8.270 nan 0.000 0.417 209 T N 5.098 119.413 114.554 -0.398 0.000 2.794 209 T HA 0.299 4.649 4.350 0.000 0.000 0.296 209 T C -1.046 173.401 174.700 -0.420 0.000 0.949 209 T CA 0.169 62.103 62.100 -0.277 0.000 1.101 209 T CB 0.019 68.819 68.868 -0.113 0.000 0.905 209 T HN 0.357 nan 8.240 nan 0.000 0.516 210 Y N 3.044 123.417 120.300 0.121 0.000 2.328 210 Y HA 0.591 5.141 4.550 0.000 0.000 0.336 210 Y C 0.171 176.236 175.900 0.276 0.000 0.960 210 Y CA -1.159 57.076 58.100 0.225 0.000 1.134 210 Y CB 0.918 39.499 38.460 0.203 0.000 1.166 210 Y HN 0.460 nan 8.280 nan 0.000 0.464 211 I N 3.997 124.812 120.570 0.408 0.000 2.478 211 I HA 0.317 4.487 4.170 0.000 0.000 0.287 211 I C -0.657 175.394 176.117 -0.111 0.000 1.042 211 I CA -0.880 60.505 61.300 0.142 0.000 1.067 211 I CB 1.265 39.293 38.000 0.047 0.000 1.233 211 I HN 0.669 nan 8.210 nan 0.000 0.431 212 c N 2.999 121.260 118.600 -0.564 0.000 2.452 212 c HA 0.545 5.115 4.570 0.000 0.000 0.379 212 c C -0.001 173.776 174.090 -0.522 0.000 1.275 212 c CA -0.723 54.944 56.329 -1.105 0.000 2.056 212 c CB -0.676 40.957 42.510 -1.460 0.000 2.506 212 c HN 0.809 nan 8.230 nan 0.000 0.560 213 N N 2.112 120.542 118.700 -0.449 0.000 2.558 213 N HA 0.501 5.241 4.740 0.000 0.000 0.242 213 N C -1.028 174.339 175.510 -0.239 0.000 0.979 213 N CA -0.468 52.430 53.050 -0.254 0.000 0.931 213 N CB 1.577 39.964 38.487 -0.166 0.000 1.122 213 N HN 0.627 nan 8.380 nan 0.000 0.508 214 V N 2.157 121.944 119.914 -0.211 0.000 2.383 214 V HA 0.295 4.416 4.120 0.000 0.000 0.275 214 V C 0.002 176.017 176.094 -0.133 0.000 1.036 214 V CA -0.708 61.482 62.300 -0.184 0.000 0.889 214 V CB 0.962 32.670 31.823 -0.191 0.000 0.985 214 V HN 0.732 nan 8.190 nan 0.000 0.459 215 N N 2.937 121.567 118.700 -0.116 0.000 2.354 215 N HA 0.312 5.052 4.740 0.000 0.000 0.287 215 N C -1.102 174.378 175.510 -0.050 0.000 1.016 215 N CA -0.545 52.459 53.050 -0.077 0.000 0.871 215 N CB 1.157 39.602 38.487 -0.070 0.000 1.299 215 N HN 0.885 nan 8.380 nan 0.000 0.482 216 H N 4.088 123.069 119.070 -0.148 0.000 2.697 216 H HA 0.095 4.651 4.556 0.000 0.000 0.270 216 H C 0.645 175.923 175.328 -0.083 0.000 1.188 216 H CA -0.270 55.689 56.048 -0.148 0.000 1.322 216 H CB 0.979 30.649 29.762 -0.154 0.000 1.405 216 H HN 0.672 nan 8.280 nan 0.000 0.502 217 K N 3.999 124.251 120.400 -0.246 0.000 2.057 217 K HA -0.049 4.271 4.320 0.000 0.000 0.207 217 K C -1.002 175.412 176.600 -0.310 0.000 1.049 217 K CA 0.936 57.093 56.287 -0.217 0.000 0.931 217 K CB -0.386 32.029 32.500 -0.141 0.000 0.714 217 K HN 0.424 nan 8.250 nan 0.000 0.440 218 P HA -0.119 nan 4.420 nan 0.000 0.221 218 P C 0.723 177.852 177.300 -0.284 0.000 1.145 218 P CA 1.465 64.325 63.100 -0.400 0.000 0.795 218 P CB 0.078 31.512 31.700 -0.443 0.000 0.775 219 S N -2.872 112.629 115.700 -0.333 0.000 2.554 219 S HA 0.173 4.643 4.470 0.000 0.000 0.226 219 S C 0.743 175.343 174.600 0.001 0.000 0.980 219 S CA -0.152 58.047 58.200 -0.001 0.000 0.939 219 S CB -1.059 62.307 63.200 0.277 0.000 0.832 219 S HN -0.005 nan 8.310 nan 0.000 0.486 220 N N 1.356 120.020 118.700 -0.059 0.000 2.716 220 N HA -0.153 4.588 4.740 0.000 0.000 0.250 220 N C -1.168 174.340 175.510 -0.002 0.000 1.033 220 N CA 1.210 54.240 53.050 -0.032 0.000 0.727 220 N CB -1.752 36.723 38.487 -0.020 0.000 0.950 220 N HN 0.562 nan 8.380 nan 0.000 0.541 221 T N 0.467 115.033 114.554 0.020 0.000 2.770 221 T HA 0.715 5.066 4.350 0.000 0.000 0.283 221 T C 0.262 174.962 174.700 -0.000 0.000 0.988 221 T CA -0.034 62.085 62.100 0.031 0.000 0.957 221 T CB 1.558 70.475 68.868 0.082 0.000 0.930 221 T HN 0.474 nan 8.240 nan 0.000 0.443 222 K N 1.892 122.277 120.400 -0.025 0.000 2.426 222 K HA 0.770 5.090 4.320 0.000 0.000 0.254 222 K C -1.016 175.549 176.600 -0.060 0.000 0.936 222 K CA -0.781 55.477 56.287 -0.047 0.000 0.801 222 K CB 1.465 33.939 32.500 -0.045 0.000 1.139 222 K HN 0.566 nan 8.250 nan 0.000 0.424 223 V N 2.550 122.413 119.914 -0.085 0.000 2.588 223 V HA 0.481 4.601 4.120 0.000 0.000 0.304 223 V C -1.139 174.885 176.094 -0.117 0.000 1.042 223 V CA -1.117 61.124 62.300 -0.098 0.000 0.877 223 V CB 2.018 33.770 31.823 -0.119 0.000 0.996 223 V HN 0.922 nan 8.190 nan 0.000 0.425 224 D N 3.388 123.729 120.400 -0.099 0.000 2.381 224 D HA 0.469 5.110 4.640 0.000 0.000 0.235 224 D C -0.500 175.746 176.300 -0.090 0.000 1.068 224 D CA -0.500 53.438 54.000 -0.104 0.000 0.832 224 D CB 2.431 43.187 40.800 -0.073 0.000 1.101 224 D HN 0.351 nan 8.370 nan 0.000 0.515 225 K N 1.169 121.502 120.400 -0.112 0.000 2.358 225 K HA 0.446 4.766 4.320 0.000 0.000 0.260 225 K C -0.363 176.230 176.600 -0.013 0.000 0.956 225 K CA -0.652 55.596 56.287 -0.064 0.000 0.834 225 K CB 0.932 33.388 32.500 -0.074 0.000 1.102 225 K HN 0.293 nan 8.250 nan 0.000 0.431 226 K N 2.477 122.897 120.400 0.033 0.000 2.349 226 K HA 0.323 4.643 4.320 0.000 0.000 0.288 226 K C -0.451 176.229 176.600 0.133 0.000 1.058 226 K CA -0.418 55.922 56.287 0.088 0.000 0.953 226 K CB 0.618 33.157 32.500 0.065 0.000 0.997 226 K HN 0.427 nan 8.250 nan 0.000 0.477 227 V N 4.239 124.286 119.914 0.222 0.000 2.333 227 V HA 0.312 4.433 4.120 0.000 0.000 0.274 227 V C -0.117 176.110 176.094 0.223 0.000 1.028 227 V CA -0.641 61.803 62.300 0.241 0.000 0.851 227 V CB 0.508 32.540 31.823 0.348 0.000 1.000 227 V HN 0.958 nan 8.190 nan 0.000 0.456 228 E N 5.513 125.807 120.200 0.157 0.000 2.263 228 E HA 0.598 4.948 4.350 0.000 0.000 0.264 228 E C -2.421 174.242 176.600 0.104 0.000 0.923 228 E CA -1.765 54.715 56.400 0.133 0.000 0.802 228 E CB 2.060 31.820 29.700 0.101 0.000 1.228 228 E HN 0.484 nan 8.360 nan 0.000 0.417 229 P HA 0.000 nan 4.420 nan 0.000 0.216 229 P CA 0.000 63.139 63.100 0.066 0.000 0.800 229 P CB 0.000 31.735 31.700 0.059 0.000 0.726