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 3g7g_1_C DATA FIRST_RESID 9 DATA SEQUENCE MNYEEVFSIT ITVDKPILIG QDDIVGRRQL IPIISGKVSG NNFNGKVLPG DATA SEQUENCE GIDSQIVRPD GKCELSARYA IRLDDGAAIY IENNGIRTVP DEYIEAVXXX DATA SEQUENCE XXXDPNAYYF RTIPTFETYS PKYKWMMNHI FVCCASRLPE NVLLKFYKIS 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.319 176.300 0.032 0.000 1.140 9 M CA 0.000 55.322 55.300 0.036 0.000 0.988 9 M CB 0.000 32.630 32.600 0.049 0.000 1.302 10 N N 3.131 121.850 118.700 0.031 0.000 2.416 10 N HA 0.772 5.512 4.740 0.000 0.000 0.276 10 N C -2.039 173.501 175.510 0.050 0.000 1.261 10 N CA -0.239 52.783 53.050 -0.046 0.000 0.790 10 N CB 2.446 40.877 38.487 -0.094 0.000 1.554 10 N HN 0.718 nan 8.380 nan 0.000 0.481 11 Y N -1.676 118.617 120.300 -0.011 0.000 2.625 11 Y HA 0.652 5.202 4.550 0.000 0.000 0.338 11 Y C -1.259 174.676 175.900 0.059 0.000 1.123 11 Y CA -0.907 57.203 58.100 0.016 0.000 1.046 11 Y CB 1.428 39.887 38.460 -0.002 0.000 1.299 11 Y HN 0.139 nan 8.280 nan 0.000 0.464 12 E N 1.172 121.534 120.200 0.271 0.000 2.272 12 E HA 0.183 4.533 4.350 0.000 0.000 0.269 12 E C -1.502 175.305 176.600 0.345 0.000 0.877 12 E CA -0.945 55.584 56.400 0.215 0.000 0.755 12 E CB 2.861 32.593 29.700 0.053 0.000 1.192 12 E HN 0.859 nan 8.360 nan 0.000 0.422 13 E N 1.346 121.736 120.200 0.317 0.000 2.413 13 E HA 0.072 4.422 4.350 0.000 0.000 0.263 13 E C 0.649 177.259 176.600 0.017 0.000 1.015 13 E CA 0.082 56.487 56.400 0.009 0.000 0.916 13 E CB 0.679 30.366 29.700 -0.023 0.000 0.947 13 E HN 0.387 nan 8.360 nan 0.000 0.440 14 V N 2.113 122.009 119.914 -0.031 0.000 3.058 14 V HA 0.370 4.490 4.120 0.000 0.000 0.233 14 V C 0.163 176.307 176.094 0.084 0.000 1.255 14 V CA 0.321 62.669 62.300 0.081 0.000 1.267 14 V CB -0.459 31.514 31.823 0.250 0.000 1.049 14 V HN 0.634 nan 8.190 nan 0.000 0.486 15 F N 0.081 119.916 119.950 -0.192 0.000 2.817 15 F HA 0.887 5.414 4.527 0.000 0.000 0.317 15 F C -0.886 174.931 175.800 0.028 0.000 1.168 15 F CA -0.282 57.632 58.000 -0.144 0.000 0.911 15 F CB 1.111 39.897 39.000 -0.356 0.000 1.337 15 F HN 0.141 nan 8.300 nan 0.000 0.464 16 S N 0.733 116.572 115.700 0.231 0.000 2.599 16 S HA 0.887 5.357 4.470 0.000 0.000 0.287 16 S C -1.363 173.438 174.600 0.336 0.000 1.105 16 S CA -0.728 57.574 58.200 0.170 0.000 0.899 16 S CB 1.950 65.193 63.200 0.071 0.000 1.100 16 S HN 0.796 nan 8.310 nan 0.000 0.482 17 I N 1.435 122.188 120.570 0.305 0.000 2.533 17 I HA 0.366 4.537 4.170 0.000 0.000 0.290 17 I C -0.745 175.452 176.117 0.133 0.000 1.056 17 I CA -0.633 60.828 61.300 0.269 0.000 1.057 17 I CB 2.607 40.830 38.000 0.371 0.000 1.240 17 I HN 0.623 nan 8.210 nan 0.000 0.423 18 T N 6.868 121.477 114.554 0.091 0.000 2.770 18 T HA 0.503 4.853 4.350 0.000 0.000 0.297 18 T C -0.138 174.576 174.700 0.024 0.000 0.997 18 T CA -0.330 61.795 62.100 0.042 0.000 0.949 18 T CB 0.524 69.413 68.868 0.035 0.000 0.941 18 T HN 0.490 nan 8.240 nan 0.000 0.457 19 I N 0.990 121.556 120.570 -0.006 0.000 2.437 19 I HA 0.655 4.825 4.170 0.000 0.000 0.298 19 I C -0.500 175.599 176.117 -0.030 0.000 0.984 19 I CA -0.467 60.809 61.300 -0.040 0.000 1.214 19 I CB 1.723 39.652 38.000 -0.118 0.000 1.365 19 I HN 0.295 nan 8.210 nan 0.000 0.469 20 T N 6.868 121.406 114.554 -0.028 0.000 2.767 20 T HA 0.502 4.852 4.350 0.000 0.000 0.284 20 T C -0.077 174.607 174.700 -0.027 0.000 0.973 20 T CA -0.498 61.591 62.100 -0.019 0.000 0.996 20 T CB 1.313 70.175 68.868 -0.009 0.000 0.927 20 T HN 0.590 nan 8.240 nan 0.000 0.456 21 V N 0.779 120.679 119.914 -0.022 0.000 2.769 21 V HA 0.690 4.811 4.120 0.000 0.000 0.312 21 V C -0.106 175.981 176.094 -0.012 0.000 1.058 21 V CA -1.024 61.262 62.300 -0.023 0.000 0.952 21 V CB 1.955 33.763 31.823 -0.025 0.000 1.019 21 V HN 0.620 nan 8.190 nan 0.000 0.445 22 D N 1.221 121.616 120.400 -0.010 0.000 2.451 22 D HA 0.335 4.975 4.640 0.000 0.000 0.259 22 D C -0.014 176.284 176.300 -0.003 0.000 1.201 22 D CA -0.441 53.557 54.000 -0.004 0.000 1.028 22 D CB 1.216 42.015 40.800 -0.001 0.000 1.095 22 D HN 0.680 nan 8.370 nan 0.000 0.539 23 K N 0.804 121.204 120.400 -0.000 0.000 2.355 23 K HA 0.248 4.568 4.320 0.000 0.000 0.270 23 K C -2.102 174.498 176.600 0.000 0.000 1.003 23 K CA -1.037 55.251 56.287 0.001 0.000 0.957 23 K CB 0.164 32.665 32.500 0.003 0.000 0.939 23 K HN 0.232 nan 8.250 nan 0.000 0.482 24 P HA 0.058 nan 4.420 nan 0.000 0.271 24 P C -0.672 176.630 177.300 0.003 0.000 1.216 24 P CA -0.032 63.068 63.100 -0.000 0.000 0.776 24 P CB 0.362 32.060 31.700 -0.002 0.000 0.881 25 I N 3.246 123.818 120.570 0.004 0.000 2.308 25 I HA 0.074 4.244 4.170 0.000 0.000 0.293 25 I C 0.463 176.584 176.117 0.006 0.000 1.078 25 I CA -0.633 60.671 61.300 0.006 0.000 1.292 25 I CB 0.158 38.163 38.000 0.008 0.000 1.423 25 I HN 0.193 nan 8.210 nan 0.000 0.493 26 L N 8.446 129.672 121.223 0.005 0.000 2.410 26 L HA 0.197 4.537 4.340 0.000 0.000 0.273 26 L C 0.653 177.527 176.870 0.006 0.000 1.144 26 L CA 0.688 55.531 54.840 0.005 0.000 0.863 26 L CB 0.355 42.417 42.059 0.005 0.000 1.140 26 L HN 0.468 nan 8.230 nan 0.000 0.463 27 I N 3.468 124.041 120.570 0.006 0.000 2.726 27 I HA 0.415 4.585 4.170 0.000 0.000 0.243 27 I C 1.099 177.219 176.117 0.006 0.000 1.082 27 I CA 0.894 62.198 61.300 0.007 0.000 1.447 27 I CB -1.330 36.674 38.000 0.008 0.000 1.250 27 I HN 0.670 nan 8.210 nan 0.000 0.453 28 G N 0.122 108.925 108.800 0.006 0.000 2.550 28 G HA2 0.522 4.482 3.960 0.000 0.000 0.293 28 G HA3 0.522 4.482 3.960 0.000 0.000 0.293 28 G C -1.697 173.206 174.900 0.005 0.000 1.402 28 G CA -0.336 44.767 45.100 0.005 0.000 0.784 28 G HN 0.156 nan 8.290 nan 0.000 0.482 29 Q N -0.304 119.499 119.800 0.005 0.000 2.352 29 Q HA 0.521 4.861 4.340 0.000 0.000 0.270 29 Q C -1.988 174.015 176.000 0.004 0.000 1.006 29 Q CA -0.712 55.094 55.803 0.005 0.000 0.880 29 Q CB 2.584 31.324 28.738 0.005 0.000 1.392 29 Q HN 0.827 nan 8.270 nan 0.000 0.401 30 D N 0.950 121.353 120.400 0.004 0.000 2.759 30 D HA 0.151 4.791 4.640 0.000 0.000 0.321 30 D C -0.350 175.952 176.300 0.004 0.000 1.267 30 D CA -0.360 53.642 54.000 0.004 0.000 0.933 30 D CB 0.359 41.161 40.800 0.004 0.000 1.431 30 D HN 0.564 nan 8.370 nan 0.000 0.504 31 D N -0.718 119.684 120.400 0.003 0.000 2.328 31 D HA 0.143 4.783 4.640 0.000 0.000 0.221 31 D C 1.181 177.483 176.300 0.003 0.000 1.072 31 D CA 0.058 54.059 54.000 0.003 0.000 0.850 31 D CB 0.254 41.056 40.800 0.002 0.000 0.922 31 D HN 0.451 nan 8.370 nan 0.000 0.516 32 I N -0.007 120.565 120.570 0.004 0.000 3.393 32 I HA -0.079 4.091 4.170 0.000 0.000 0.250 32 I C 2.352 178.472 176.117 0.005 0.000 1.122 32 I CA 0.239 61.541 61.300 0.004 0.000 1.484 32 I CB 0.130 38.132 38.000 0.004 0.000 1.468 32 I HN -0.057 nan 8.210 nan 0.000 0.461 33 V N -0.835 119.082 119.914 0.005 0.000 2.725 33 V HA 0.540 4.660 4.120 0.000 0.000 0.247 33 V C 1.081 177.178 176.094 0.006 0.000 1.058 33 V CA 0.824 63.128 62.300 0.006 0.000 1.080 33 V CB -0.876 30.950 31.823 0.006 0.000 0.713 33 V HN 0.603 nan 8.190 nan 0.000 0.465 34 G N 0.426 109.229 108.800 0.006 0.000 2.428 34 G HA2 -0.101 3.859 3.960 0.000 0.000 0.202 34 G HA3 -0.101 3.859 3.960 0.000 0.000 0.202 34 G C -0.440 174.463 174.900 0.005 0.000 1.247 34 G CA -0.146 44.958 45.100 0.006 0.000 1.020 34 G HN 0.704 nan 8.290 nan 0.000 0.529 35 R N 0.322 120.825 120.500 0.005 0.000 2.265 35 R HA 0.641 4.981 4.340 0.000 0.000 0.328 35 R C -0.074 176.228 176.300 0.003 0.000 0.969 35 R CA -0.798 55.304 56.100 0.004 0.000 0.832 35 R CB 0.930 31.232 30.300 0.004 0.000 1.139 35 R HN 0.647 nan 8.270 nan 0.000 0.457 36 R N 3.358 123.860 120.500 0.004 0.000 2.346 36 R HA 0.228 4.568 4.340 0.000 0.000 0.311 36 R C -1.306 174.997 176.300 0.005 0.000 0.983 36 R CA -0.238 55.865 56.100 0.005 0.000 0.880 36 R CB 1.042 31.346 30.300 0.007 0.000 1.100 36 R HN 0.770 nan 8.270 nan 0.000 0.453 37 Q N 3.938 123.740 119.800 0.004 0.000 2.462 37 Q HA 0.426 4.766 4.340 0.000 0.000 0.285 37 Q C -1.506 174.498 176.000 0.007 0.000 1.035 37 Q CA -1.029 54.777 55.803 0.004 0.000 0.799 37 Q CB 1.696 30.434 28.738 0.001 0.000 1.452 37 Q HN 0.468 nan 8.270 nan 0.000 0.404 38 L N 2.078 123.306 121.223 0.009 0.000 2.313 38 L HA 0.518 4.858 4.340 0.000 0.000 0.283 38 L C -0.778 176.098 176.870 0.010 0.000 1.013 38 L CA -1.192 53.657 54.840 0.014 0.000 0.816 38 L CB 1.482 43.552 42.059 0.018 0.000 1.236 38 L HN 0.577 nan 8.230 nan 0.000 0.419 39 I N 4.492 125.068 120.570 0.010 0.000 2.330 39 I HA 0.354 4.524 4.170 0.000 0.000 0.286 39 I C -2.237 173.882 176.117 0.005 0.000 1.025 39 I CA -3.031 58.270 61.300 0.002 0.000 1.197 39 I CB 0.825 38.822 38.000 -0.006 0.000 1.358 39 I HN 0.225 nan 8.210 nan 0.000 0.467 40 P HA 0.268 nan 4.420 nan 0.000 0.271 40 P C -0.145 177.148 177.300 -0.012 0.000 1.216 40 P CA -0.120 62.983 63.100 0.005 0.000 0.771 40 P CB 0.754 32.459 31.700 0.007 0.000 0.864 41 I N 4.002 124.560 120.570 -0.020 0.000 2.312 41 I HA 0.169 4.339 4.170 0.000 0.000 0.291 41 I C 1.634 177.736 176.117 -0.026 0.000 1.031 41 I CA -0.192 61.077 61.300 -0.051 0.000 1.293 41 I CB 0.690 38.623 38.000 -0.112 0.000 1.403 41 I HN 0.367 nan 8.210 nan 0.000 0.484 42 I N 3.964 124.520 120.570 -0.024 0.000 2.235 42 I HA -0.087 4.083 4.170 0.000 0.000 0.241 42 I C 0.967 177.078 176.117 -0.009 0.000 1.085 42 I CA 0.938 62.232 61.300 -0.011 0.000 1.378 42 I CB 0.051 38.046 38.000 -0.008 0.000 1.076 42 I HN 0.731 nan 8.210 nan 0.000 0.415 43 S N -0.991 114.700 115.700 -0.016 0.000 2.643 43 S HA 0.793 5.263 4.470 0.000 0.000 0.270 43 S C -0.574 174.017 174.600 -0.015 0.000 1.166 43 S CA -0.306 57.889 58.200 -0.008 0.000 0.815 43 S CB 1.991 65.190 63.200 -0.001 0.000 1.139 43 S HN 0.315 nan 8.310 nan 0.000 0.472 44 G N 0.147 108.948 108.800 0.001 0.000 2.655 44 G HA2 0.550 4.510 3.960 0.000 0.000 0.296 44 G HA3 0.550 4.510 3.960 0.000 0.000 0.296 44 G C -2.216 172.705 174.900 0.034 0.000 1.485 44 G CA -0.765 44.342 45.100 0.011 0.000 0.869 44 G HN 0.540 nan 8.290 nan 0.000 0.540 45 K N 1.230 121.659 120.400 0.050 0.000 2.358 45 K HA 0.531 4.851 4.320 0.000 0.000 0.260 45 K C -0.539 176.121 176.600 0.101 0.000 0.956 45 K CA -0.570 55.752 56.287 0.058 0.000 0.834 45 K CB 2.132 34.661 32.500 0.049 0.000 1.102 45 K HN 0.295 nan 8.250 nan 0.000 0.431 46 V N 2.541 122.515 119.914 0.101 0.000 2.465 46 V HA 0.325 4.445 4.120 0.000 0.000 0.279 46 V C 0.022 176.212 176.094 0.160 0.000 1.045 46 V CA -0.317 62.083 62.300 0.166 0.000 0.938 46 V CB 1.496 33.368 31.823 0.081 0.000 0.986 46 V HN 0.704 nan 8.190 nan 0.000 0.467 47 S N 2.180 118.020 115.700 0.234 0.000 2.569 47 S HA 0.969 5.439 4.470 0.000 0.000 0.280 47 S C 0.026 174.780 174.600 0.257 0.000 1.111 47 S CA -0.218 58.098 58.200 0.194 0.000 0.887 47 S CB 2.129 65.408 63.200 0.132 0.000 1.095 47 S HN 1.332 nan 8.310 nan 0.000 0.476 48 G N 1.560 110.491 108.800 0.218 0.000 2.325 48 G HA2 0.251 4.211 3.960 0.000 0.000 0.297 48 G HA3 0.251 4.211 3.960 0.000 0.000 0.297 48 G C -2.099 172.916 174.900 0.191 0.000 1.448 48 G CA -1.049 44.185 45.100 0.223 0.000 0.838 48 G HN 0.487 nan 8.290 nan 0.000 0.579 49 N N 1.181 119.975 118.700 0.156 0.000 2.438 49 N HA 0.140 4.880 4.740 0.000 0.000 0.267 49 N C 0.869 176.474 175.510 0.159 0.000 1.222 49 N CA 0.410 53.532 53.050 0.121 0.000 0.930 49 N CB 0.832 39.368 38.487 0.082 0.000 1.083 49 N HN 0.755 nan 8.380 nan 0.000 0.476 50 N N 1.393 120.168 118.700 0.126 0.000 2.735 50 N HA -0.262 4.478 4.740 0.000 0.000 0.248 50 N C -1.405 174.229 175.510 0.206 0.000 1.083 50 N CA 0.700 53.824 53.050 0.124 0.000 0.703 50 N CB -1.435 37.114 38.487 0.103 0.000 1.005 50 N HN 0.566 nan 8.380 nan 0.000 0.550 51 F N 0.221 120.191 119.950 0.032 0.000 2.946 51 F HA 0.392 4.919 4.527 0.000 0.000 0.375 51 F C -0.960 174.799 175.800 -0.070 0.000 1.320 51 F CA -0.726 57.258 58.000 -0.028 0.000 1.181 51 F CB 0.418 39.412 39.000 -0.010 0.000 2.051 51 F HN -0.085 nan 8.300 nan 0.000 0.622 52 N N 1.679 120.331 118.700 -0.081 0.000 2.238 52 N HA 0.846 5.586 4.740 0.000 0.000 0.302 52 N C -0.209 175.226 175.510 -0.125 0.000 1.072 52 N CA -0.368 52.659 53.050 -0.040 0.000 0.792 52 N CB 2.398 40.885 38.487 0.001 0.000 1.425 52 N HN 0.641 nan 8.380 nan 0.000 0.478 53 G N 0.496 109.250 108.800 -0.077 0.000 2.360 53 G HA2 0.265 4.225 3.960 0.000 0.000 0.276 53 G HA3 0.265 4.225 3.960 0.000 0.000 0.276 53 G C -1.893 172.983 174.900 -0.040 0.000 1.256 53 G CA -0.680 44.363 45.100 -0.095 0.000 0.890 53 G HN 0.635 nan 8.290 nan 0.000 0.486 54 K N -1.456 118.919 120.400 -0.043 0.000 2.480 54 K HA 0.795 5.115 4.320 0.000 0.000 0.258 54 K C -0.668 175.940 176.600 0.014 0.000 0.990 54 K CA -0.896 55.388 56.287 -0.005 0.000 0.857 54 K CB 2.465 34.960 32.500 -0.008 0.000 1.384 54 K HN 1.353 nan 8.250 nan 0.000 0.446 55 V N 2.108 122.048 119.914 0.044 0.000 2.607 55 V HA 0.407 4.527 4.120 0.000 0.000 0.289 55 V C -0.412 175.719 176.094 0.061 0.000 1.053 55 V CA -0.680 61.671 62.300 0.084 0.000 0.996 55 V CB 0.607 32.490 31.823 0.099 0.000 0.995 55 V HN 0.734 nan 8.190 nan 0.000 0.476 56 L N 5.525 126.800 121.223 0.086 0.000 2.454 56 L HA 0.523 4.863 4.340 0.000 0.000 0.256 56 L C -1.874 175.037 176.870 0.068 0.000 1.136 56 L CA -1.844 53.033 54.840 0.060 0.000 0.804 56 L CB 1.067 43.160 42.059 0.058 0.000 1.181 56 L HN 0.549 nan 8.230 nan 0.000 0.469 57 P HA 0.176 nan 4.420 nan 0.000 0.272 57 P C 0.347 177.684 177.300 0.063 0.000 1.240 57 P CA 0.142 63.267 63.100 0.043 0.000 0.791 57 P CB 0.607 32.321 31.700 0.023 0.000 0.978 58 G N -0.634 108.202 108.800 0.060 0.000 2.144 58 G HA2 -0.099 3.861 3.960 0.000 0.000 0.218 58 G HA3 -0.099 3.861 3.960 0.000 0.000 0.218 58 G C 0.497 175.462 174.900 0.108 0.000 0.988 58 G CA -0.304 44.839 45.100 0.071 0.000 0.659 58 G HN 0.882 nan 8.290 nan 0.000 0.522 59 G N -0.025 108.843 108.800 0.114 0.000 2.370 59 G HA2 0.586 4.546 3.960 0.000 0.000 0.272 59 G HA3 0.586 4.546 3.960 0.000 0.000 0.272 59 G C -0.270 174.686 174.900 0.094 0.000 1.208 59 G CA -0.207 44.983 45.100 0.150 0.000 0.856 59 G HN 0.500 nan 8.290 nan 0.000 0.500 60 I N 2.062 122.704 120.570 0.121 0.000 2.607 60 I HA 0.236 4.406 4.170 0.000 0.000 0.290 60 I C -1.438 174.736 176.117 0.096 0.000 1.129 60 I CA -0.830 60.518 61.300 0.080 0.000 1.042 60 I CB 2.336 40.378 38.000 0.070 0.000 1.242 60 I HN 0.390 nan 8.210 nan 0.000 0.421 61 D N 3.976 124.413 120.400 0.061 0.000 2.329 61 D HA 0.211 4.851 4.640 0.000 0.000 0.232 61 D C -0.488 175.838 176.300 0.043 0.000 1.088 61 D CA 0.163 54.201 54.000 0.063 0.000 0.835 61 D CB 1.519 42.347 40.800 0.046 0.000 1.078 61 D HN 0.380 nan 8.370 nan 0.000 0.495 62 S N 3.455 119.183 115.700 0.047 0.000 2.438 62 S HA 0.355 4.825 4.470 0.000 0.000 0.293 62 S C -0.565 174.049 174.600 0.023 0.000 1.141 62 S CA -0.512 57.707 58.200 0.033 0.000 1.080 62 S CB 0.491 63.713 63.200 0.036 0.000 0.978 62 S HN 0.445 nan 8.310 nan 0.000 0.479 63 Q N 3.153 122.960 119.800 0.011 0.000 2.347 63 Q HA 0.596 4.937 4.340 0.000 0.000 0.271 63 Q C -1.362 174.637 176.000 -0.002 0.000 1.064 63 Q CA -0.581 55.221 55.803 -0.002 0.000 0.800 63 Q CB 2.677 31.403 28.738 -0.019 0.000 1.304 63 Q HN 0.746 nan 8.270 nan 0.000 0.438 64 I N 1.809 122.377 120.570 -0.003 0.000 2.478 64 I HA 0.337 4.507 4.170 0.000 0.000 0.287 64 I C -1.345 174.770 176.117 -0.003 0.000 1.042 64 I CA -0.859 60.441 61.300 -0.000 0.000 1.067 64 I CB 1.585 39.588 38.000 0.006 0.000 1.233 64 I HN 0.346 nan 8.210 nan 0.000 0.431 65 V N 7.760 127.673 119.914 -0.003 0.000 2.368 65 V HA 0.456 4.576 4.120 0.000 0.000 0.266 65 V C 0.498 176.596 176.094 0.006 0.000 1.045 65 V CA -0.759 61.542 62.300 0.001 0.000 0.899 65 V CB 0.520 32.344 31.823 0.002 0.000 1.006 65 V HN 0.624 nan 8.190 nan 0.000 0.470 66 R N 5.484 125.989 120.500 0.008 0.000 2.738 66 R HA 0.201 4.541 4.340 0.000 0.000 0.268 66 R C -1.485 174.820 176.300 0.009 0.000 1.062 66 R CA -2.226 53.879 56.100 0.008 0.000 1.158 66 R CB -0.024 30.281 30.300 0.010 0.000 1.046 66 R HN 0.332 nan 8.270 nan 0.000 0.493 67 P HA -0.162 nan 4.420 nan 0.000 0.217 67 P C 0.476 177.781 177.300 0.007 0.000 1.148 67 P CA 1.406 64.510 63.100 0.006 0.000 0.828 67 P CB 0.106 31.809 31.700 0.005 0.000 0.783 68 D N -1.808 118.596 120.400 0.008 0.000 2.363 68 D HA 0.015 4.655 4.640 0.000 0.000 0.226 68 D C 1.488 177.796 176.300 0.013 0.000 1.020 68 D CA 0.964 54.969 54.000 0.008 0.000 0.892 68 D CB -0.902 39.902 40.800 0.006 0.000 0.900 68 D HN 0.266 nan 8.370 nan 0.000 0.531 69 G N 0.266 109.076 108.800 0.016 0.000 2.213 69 G HA2 -0.301 3.659 3.960 0.000 0.000 0.236 69 G HA3 -0.301 3.659 3.960 0.000 0.000 0.236 69 G C 0.239 175.155 174.900 0.028 0.000 0.991 69 G CA 0.100 45.214 45.100 0.023 0.000 0.629 69 G HN 0.601 nan 8.290 nan 0.000 0.517 70 K N 0.800 121.215 120.400 0.025 0.000 2.416 70 K HA 0.379 4.699 4.320 0.000 0.000 0.283 70 K C 0.007 176.618 176.600 0.018 0.000 1.037 70 K CA 0.063 56.368 56.287 0.029 0.000 0.995 70 K CB 0.257 32.773 32.500 0.027 0.000 0.938 70 K HN 0.296 nan 8.250 nan 0.000 0.475 71 C N 5.294 124.601 119.300 0.011 0.000 2.273 71 C HA 0.336 4.797 4.460 0.000 0.000 0.328 71 C C -0.588 174.396 174.990 -0.010 0.000 1.275 71 C CA -0.489 58.518 59.018 -0.018 0.000 1.704 71 C CB -0.281 27.418 27.740 -0.068 0.000 2.326 71 C HN 0.843 nan 8.230 nan 0.000 0.517 72 E N 4.839 125.038 120.200 -0.001 0.000 2.133 72 E HA 0.582 4.932 4.350 0.000 0.000 0.274 72 E C -1.199 175.406 176.600 0.010 0.000 0.930 72 E CA -0.244 56.164 56.400 0.014 0.000 0.770 72 E CB 1.338 31.049 29.700 0.019 0.000 1.104 72 E HN 0.576 nan 8.360 nan 0.000 0.403 73 L N 1.853 123.091 121.223 0.025 0.000 2.365 73 L HA 0.535 4.876 4.340 0.000 0.000 0.273 73 L C -0.221 176.677 176.870 0.046 0.000 1.000 73 L CA -0.591 54.269 54.840 0.033 0.000 0.819 73 L CB 2.077 44.167 42.059 0.052 0.000 1.284 73 L HN 0.317 nan 8.230 nan 0.000 0.418 74 S N 1.558 117.286 115.700 0.047 0.000 2.721 74 S HA 0.823 5.293 4.470 0.000 0.000 0.264 74 S C -0.832 173.810 174.600 0.069 0.000 1.161 74 S CA -0.393 57.834 58.200 0.046 0.000 1.113 74 S CB 0.864 64.084 63.200 0.033 0.000 1.079 74 S HN 0.752 nan 8.310 nan 0.000 0.479 75 A N 4.631 127.512 122.820 0.102 0.000 2.312 75 A HA 0.833 5.153 4.320 0.000 0.000 0.326 75 A C -0.188 177.481 177.584 0.141 0.000 1.172 75 A CA -0.740 51.406 52.037 0.180 0.000 0.821 75 A CB 0.780 19.965 19.000 0.308 0.000 1.166 75 A HN 0.812 nan 8.150 nan 0.000 0.493 76 R N 1.150 121.760 120.500 0.184 0.000 2.409 76 R HA 0.586 4.926 4.340 0.000 0.000 0.313 76 R C -1.578 174.879 176.300 0.263 0.000 0.953 76 R CA -0.300 55.857 56.100 0.096 0.000 0.849 76 R CB 1.402 31.806 30.300 0.173 0.000 1.171 76 R HN 0.860 nan 8.270 nan 0.000 0.458 77 Y N -0.762 119.550 120.300 0.020 0.000 2.725 77 Y HA 0.822 5.372 4.550 0.000 0.000 0.333 77 Y C -1.739 174.228 175.900 0.111 0.000 1.242 77 Y CA -1.473 56.685 58.100 0.097 0.000 1.059 77 Y CB 1.173 39.674 38.460 0.068 0.000 1.306 77 Y HN 0.503 nan 8.280 nan 0.000 0.454 78 A N 1.614 124.602 122.820 0.279 0.000 2.435 78 A HA 0.873 5.193 4.320 0.000 0.000 0.304 78 A C -1.168 176.520 177.584 0.175 0.000 1.064 78 A CA -0.766 51.383 52.037 0.187 0.000 0.727 78 A CB 1.198 20.326 19.000 0.214 0.000 1.284 78 A HN 1.152 nan 8.150 nan 0.000 0.415 79 I N -1.422 119.190 120.570 0.070 0.000 2.785 79 I HA 0.844 5.014 4.170 0.000 0.000 0.302 79 I C -0.419 175.648 176.117 -0.084 0.000 1.069 79 I CA -0.979 60.325 61.300 0.008 0.000 1.045 79 I CB 2.146 40.132 38.000 -0.024 0.000 1.236 79 I HN 0.687 nan 8.210 nan 0.000 0.429 80 R N 3.890 124.328 120.500 -0.104 0.000 2.480 80 R HA 0.592 4.932 4.340 0.000 0.000 0.306 80 R C -1.475 174.704 176.300 -0.201 0.000 0.958 80 R CA -0.696 55.315 56.100 -0.148 0.000 0.861 80 R CB 1.442 31.686 30.300 -0.094 0.000 1.171 80 R HN 0.607 nan 8.270 nan 0.000 0.445 81 L N 2.952 123.994 121.223 -0.301 0.000 2.456 81 L HA 0.137 4.477 4.340 0.000 0.000 0.257 81 L C 1.237 177.989 176.870 -0.197 0.000 1.162 81 L CA 0.304 54.942 54.840 -0.337 0.000 0.808 81 L CB 1.002 42.744 42.059 -0.528 0.000 1.136 81 L HN 0.775 nan 8.230 nan 0.000 0.466 82 D N -0.809 119.496 120.400 -0.158 0.000 2.310 82 D HA -0.177 4.463 4.640 0.000 0.000 0.212 82 D C 0.818 177.075 176.300 -0.072 0.000 0.965 82 D CA 0.834 54.778 54.000 -0.093 0.000 0.879 82 D CB -0.412 40.349 40.800 -0.065 0.000 0.921 82 D HN 0.607 nan 8.370 nan 0.000 0.510 83 D N -0.716 119.639 120.400 -0.076 0.000 2.336 83 D HA 0.115 4.755 4.640 0.000 0.000 0.229 83 D C 1.716 177.994 176.300 -0.035 0.000 1.061 83 D CA 0.586 54.566 54.000 -0.034 0.000 0.875 83 D CB -0.280 40.526 40.800 0.011 0.000 0.904 83 D HN 0.355 nan 8.370 nan 0.000 0.525 84 G N -0.322 108.436 108.800 -0.071 0.000 2.225 84 G HA2 -0.219 3.741 3.960 0.000 0.000 0.254 84 G HA3 -0.219 3.741 3.960 0.000 0.000 0.254 84 G C 0.547 175.393 174.900 -0.089 0.000 0.988 84 G CA 0.190 45.249 45.100 -0.068 0.000 0.625 84 G HN 0.865 nan 8.290 nan 0.000 0.527 85 A N 0.309 123.053 122.820 -0.126 0.000 2.477 85 A HA 0.790 5.110 4.320 0.000 0.000 0.246 85 A C 0.746 178.170 177.584 -0.268 0.000 1.078 85 A CA 1.192 53.113 52.037 -0.193 0.000 0.770 85 A CB 0.545 19.341 19.000 -0.340 0.000 1.011 85 A HN 2.076 nan 8.150 nan 0.000 0.494 86 A N 2.189 124.930 122.820 -0.132 0.000 2.312 86 A HA 0.749 5.069 4.320 0.000 0.000 0.328 86 A C -0.506 177.066 177.584 -0.020 0.000 1.158 86 A CA -0.469 51.527 52.037 -0.068 0.000 0.821 86 A CB 0.437 19.441 19.000 0.007 0.000 1.170 86 A HN 0.775 nan 8.150 nan 0.000 0.490 87 I N 1.499 122.026 120.570 -0.071 0.000 2.478 87 I HA 0.224 4.394 4.170 0.000 0.000 0.287 87 I C -1.095 175.060 176.117 0.064 0.000 1.042 87 I CA -0.344 60.895 61.300 -0.101 0.000 1.067 87 I CB 1.784 39.598 38.000 -0.311 0.000 1.233 87 I HN 0.681 nan 8.210 nan 0.000 0.431 88 Y N 7.624 127.931 120.300 0.012 0.000 2.313 88 Y HA 0.676 5.226 4.550 0.000 0.000 0.332 88 Y C -0.699 175.157 175.900 -0.072 0.000 1.071 88 Y CA -0.719 57.379 58.100 -0.003 0.000 1.169 88 Y CB 0.742 39.250 38.460 0.080 0.000 1.192 88 Y HN 0.381 nan 8.280 nan 0.000 0.487 89 I N 6.217 126.336 120.570 -0.751 0.000 2.406 89 I HA 0.294 4.464 4.170 0.000 0.000 0.290 89 I C -0.732 174.784 176.117 -1.001 0.000 0.999 89 I CA -0.812 60.011 61.300 -0.794 0.000 1.124 89 I CB 1.899 39.429 38.000 -0.785 0.000 1.289 89 I HN 0.587 nan 8.210 nan 0.000 0.441 90 E N 5.690 125.451 120.200 -0.731 0.000 2.114 90 E HA 0.260 4.610 4.350 0.000 0.000 0.266 90 E C -1.096 175.326 176.600 -0.297 0.000 0.896 90 E CA -0.597 55.534 56.400 -0.448 0.000 0.750 90 E CB 1.061 30.583 29.700 -0.297 0.000 1.121 90 E HN 0.431 nan 8.360 nan 0.000 0.413 91 N N 3.849 122.451 118.700 -0.164 0.000 2.476 91 N HA 0.278 5.018 4.740 0.000 0.000 0.257 91 N C -1.782 173.721 175.510 -0.013 0.000 0.970 91 N CA -0.467 52.540 53.050 -0.071 0.000 0.938 91 N CB 0.864 39.391 38.487 0.066 0.000 1.144 91 N HN 0.471 nan 8.380 nan 0.000 0.500 92 N N 1.312 119.992 118.700 -0.032 0.000 2.354 92 N HA 0.777 5.517 4.740 0.000 0.000 0.287 92 N C -0.275 175.243 175.510 0.012 0.000 1.016 92 N CA -0.713 52.336 53.050 -0.000 0.000 0.871 92 N CB 1.998 40.479 38.487 -0.011 0.000 1.299 92 N HN 0.561 nan 8.380 nan 0.000 0.482 93 G N 0.808 109.636 108.800 0.048 0.000 2.500 93 G HA2 0.548 4.508 3.960 0.000 0.000 0.299 93 G HA3 0.548 4.508 3.960 0.000 0.000 0.299 93 G C -1.722 173.239 174.900 0.101 0.000 1.242 93 G CA -0.680 44.461 45.100 0.069 0.000 0.859 93 G HN 0.544 nan 8.290 nan 0.000 0.481 94 I N -2.446 118.211 120.570 0.145 0.000 2.769 94 I HA 0.898 5.068 4.170 0.000 0.000 0.298 94 I C -0.959 175.258 176.117 0.166 0.000 1.128 94 I CA -1.253 60.131 61.300 0.140 0.000 1.031 94 I CB 2.682 40.781 38.000 0.166 0.000 1.235 94 I HN 0.583 nan 8.210 nan 0.000 0.423 95 R N 3.234 123.756 120.500 0.036 0.000 2.483 95 R HA 0.660 5.000 4.340 0.000 0.000 0.303 95 R C -1.037 175.321 176.300 0.096 0.000 0.987 95 R CA -0.122 55.956 56.100 -0.037 0.000 0.881 95 R CB 1.885 31.855 30.300 -0.550 0.000 1.177 95 R HN 1.004 nan 8.270 nan 0.000 0.451 96 T N -0.436 114.255 114.554 0.227 0.000 2.907 96 T HA 0.707 5.057 4.350 0.000 0.000 0.290 96 T C -1.027 173.783 174.700 0.184 0.000 1.066 96 T CA -0.777 61.430 62.100 0.178 0.000 1.012 96 T CB 1.996 70.949 68.868 0.141 0.000 1.184 96 T HN 0.302 nan 8.240 nan 0.000 0.522 97 V N 1.665 121.639 119.914 0.100 0.000 3.048 97 V HA 0.608 4.728 4.120 0.000 0.000 0.303 97 V C -2.470 173.673 176.094 0.080 0.000 1.214 97 V CA -1.942 60.386 62.300 0.047 0.000 0.984 97 V CB 2.301 34.101 31.823 -0.037 0.000 1.054 97 V HN 1.067 nan 8.190 nan 0.000 0.430 98 P HA 0.181 nan 4.420 nan 0.000 0.271 98 P C -0.004 177.359 177.300 0.104 0.000 1.238 98 P CA 0.074 63.241 63.100 0.112 0.000 0.794 98 P CB 0.587 32.371 31.700 0.140 0.000 0.959 99 D N 0.164 120.583 120.400 0.033 0.000 2.178 99 D HA -0.146 4.495 4.640 0.000 0.000 0.202 99 D C 1.649 177.923 176.300 -0.043 0.000 0.974 99 D CA 1.107 55.107 54.000 -0.000 0.000 0.841 99 D CB -0.148 40.643 40.800 -0.015 0.000 0.953 99 D HN 0.618 nan 8.370 nan 0.000 0.478 100 E N 0.359 120.480 120.200 -0.132 0.000 2.358 100 E HA -0.174 4.176 4.350 0.000 0.000 0.195 100 E C 0.831 177.255 176.600 -0.293 0.000 1.010 100 E CA 0.577 56.826 56.400 -0.251 0.000 0.856 100 E CB -0.451 29.029 29.700 -0.366 0.000 0.795 100 E HN 0.380 nan 8.360 nan 0.000 0.504 101 Y N 0.598 120.864 120.300 -0.056 0.000 2.470 101 Y HA 0.304 4.854 4.550 0.000 0.000 0.284 101 Y C 1.874 177.742 175.900 -0.054 0.000 1.188 101 Y CA -0.250 57.807 58.100 -0.071 0.000 1.269 101 Y CB -0.011 38.374 38.460 -0.124 0.000 1.094 101 Y HN -0.018 nan 8.280 nan 0.000 0.518 102 I N -0.422 120.191 120.570 0.072 0.000 2.235 102 I HA -0.171 3.999 4.170 0.000 0.000 0.241 102 I C 2.064 178.201 176.117 0.033 0.000 1.085 102 I CA 0.987 62.316 61.300 0.048 0.000 1.378 102 I CB 0.014 38.029 38.000 0.026 0.000 1.076 102 I HN 0.127 nan 8.210 nan 0.000 0.415 103 E N 1.062 121.272 120.200 0.016 0.000 2.153 103 E HA -0.182 4.168 4.350 0.000 0.000 0.194 103 E C 2.250 178.863 176.600 0.022 0.000 0.988 103 E CA 1.282 57.689 56.400 0.011 0.000 0.811 103 E CB -0.248 29.451 29.700 -0.002 0.000 0.746 103 E HN 0.460 nan 8.360 nan 0.000 0.466 104 A N 1.154 123.995 122.820 0.036 0.000 1.908 104 A HA -0.117 4.203 4.320 0.000 0.000 0.218 104 A C 1.822 179.436 177.584 0.051 0.000 1.181 104 A CA 1.104 53.173 52.037 0.054 0.000 0.627 104 A CB -0.460 18.602 19.000 0.105 0.000 0.818 104 A HN 0.155 nan 8.150 nan 0.000 0.445 113 P HA -0.184 nan 4.420 nan 0.000 0.216 113 P C 1.378 178.776 177.300 0.163 0.000 1.154 113 P CA 0.972 64.197 63.100 0.207 0.000 0.865 113 P CB 0.211 31.985 31.700 0.122 0.000 0.789 114 N N -0.466 118.250 118.700 0.027 0.000 2.007 114 N HA -0.181 4.559 4.740 0.000 0.000 0.197 114 N C 1.456 176.970 175.510 0.006 0.000 1.050 114 N CA 1.747 54.810 53.050 0.021 0.000 0.856 114 N CB -0.479 38.010 38.487 0.003 0.000 1.050 114 N HN 0.050 nan 8.380 nan 0.000 0.423 115 A N 0.056 122.796 122.820 -0.133 0.000 2.252 115 A HA 0.016 4.336 4.320 0.000 0.000 0.207 115 A C -0.054 177.471 177.584 -0.098 0.000 1.194 115 A CA 0.096 52.057 52.037 -0.127 0.000 0.809 115 A CB -0.536 18.351 19.000 -0.189 0.000 0.814 115 A HN 0.310 nan 8.150 nan 0.000 0.482 116 Y N -1.445 118.827 120.300 -0.047 0.000 2.346 116 Y HA 0.252 4.802 4.550 0.000 0.000 0.330 116 Y C 0.216 176.181 175.900 0.110 0.000 1.178 116 Y CA -0.137 57.969 58.100 0.011 0.000 1.331 116 Y CB 0.319 38.783 38.460 0.007 0.000 1.253 116 Y HN 0.331 nan 8.280 nan 0.000 0.529 117 Y N 5.154 125.575 120.300 0.202 0.000 2.425 117 Y HA 0.323 4.873 4.550 0.000 0.000 0.347 117 Y C -1.428 174.607 175.900 0.226 0.000 0.976 117 Y CA -1.105 57.090 58.100 0.158 0.000 1.190 117 Y CB 0.151 38.667 38.460 0.093 0.000 1.136 117 Y HN 0.473 nan 8.280 nan 0.000 0.517 118 F N 7.990 127.700 119.950 -0.400 0.000 2.771 118 F HA 0.578 5.106 4.527 0.000 0.000 0.365 118 F C -1.604 173.910 175.800 -0.475 0.000 1.169 118 F CA -1.241 56.547 58.000 -0.352 0.000 1.093 118 F CB 0.347 39.168 39.000 -0.298 0.000 1.363 118 F HN 0.491 nan 8.300 nan 0.000 0.496 119 R N 2.695 123.019 120.500 -0.292 0.000 2.744 119 R HA 0.676 5.016 4.340 0.000 0.000 0.279 119 R C -0.532 175.677 176.300 -0.152 0.000 0.977 119 R CA -0.556 55.327 56.100 -0.362 0.000 0.906 119 R CB 2.185 32.220 30.300 -0.442 0.000 1.197 119 R HN 0.664 nan 8.270 nan 0.000 0.463 120 T N -1.597 112.841 114.554 -0.194 0.000 2.841 120 T HA 0.616 4.966 4.350 0.000 0.000 0.296 120 T C -0.654 173.983 174.700 -0.106 0.000 1.166 120 T CA -0.769 61.260 62.100 -0.118 0.000 1.007 120 T CB 1.434 70.218 68.868 -0.139 0.000 1.253 120 T HN 0.237 nan 8.240 nan 0.000 0.511 121 I N 2.874 123.403 120.570 -0.068 0.000 2.411 121 I HA 0.451 4.621 4.170 0.000 0.000 0.284 121 I C -2.564 173.490 176.117 -0.105 0.000 1.012 121 I CA -2.839 58.431 61.300 -0.050 0.000 1.119 121 I CB 1.246 39.236 38.000 -0.017 0.000 1.261 121 I HN 0.517 nan 8.210 nan 0.000 0.448 122 P HA 0.349 nan 4.420 nan 0.000 0.286 122 P C -0.456 176.519 177.300 -0.542 0.000 1.261 122 P CA -0.179 62.691 63.100 -0.383 0.000 0.821 122 P CB 1.351 32.801 31.700 -0.417 0.000 1.013 123 T N -0.303 113.890 114.554 -0.601 0.000 2.841 123 T HA 0.715 5.066 4.350 0.000 0.000 0.283 123 T C -0.766 173.533 174.700 -0.669 0.000 1.000 123 T CA -0.542 61.240 62.100 -0.529 0.000 0.977 123 T CB 0.412 69.149 68.868 -0.218 0.000 0.979 123 T HN 0.055 nan 8.240 nan 0.000 0.446 124 F N 0.798 120.621 119.950 -0.211 0.000 2.492 124 F HA 0.670 5.197 4.527 0.000 0.000 0.327 124 F C 0.561 176.239 175.800 -0.203 0.000 1.079 124 F CA -1.140 56.695 58.000 -0.275 0.000 0.967 124 F CB 2.008 40.782 39.000 -0.376 0.000 1.169 124 F HN 0.720 nan 8.300 nan 0.000 0.472 125 E N 1.220 121.421 120.200 0.001 0.000 2.218 125 E HA 0.495 4.845 4.350 0.000 0.000 0.263 125 E C -1.344 174.978 176.600 -0.464 0.000 0.879 125 E CA -0.535 55.788 56.400 -0.128 0.000 0.762 125 E CB 1.601 31.345 29.700 0.074 0.000 1.166 125 E HN 0.773 nan 8.360 nan 0.000 0.415 126 T N 0.589 114.754 114.554 -0.649 0.000 2.916 126 T HA 0.441 4.792 4.350 0.000 0.000 0.292 126 T C -0.413 173.754 174.700 -0.889 0.000 1.064 126 T CA -0.571 61.068 62.100 -0.767 0.000 1.011 126 T CB 0.774 69.446 68.868 -0.327 0.000 1.152 126 T HN 0.427 nan 8.240 nan 0.000 0.510 127 Y N 0.406 120.706 120.300 0.000 0.000 2.738 127 Y HA 0.551 5.101 4.550 0.000 0.000 0.249 127 Y C 0.772 176.695 175.900 0.038 0.000 1.153 127 Y CA -0.719 57.388 58.100 0.012 0.000 1.165 127 Y CB 0.345 38.796 38.460 -0.014 0.000 1.235 127 Y HN 1.002 nan 8.280 nan 0.000 0.559 128 S N -2.636 113.147 115.700 0.140 0.000 2.537 128 S HA 0.418 4.888 4.470 0.000 0.000 0.271 128 S C -2.827 171.845 174.600 0.120 0.000 1.148 128 S CA -1.320 56.966 58.200 0.143 0.000 0.868 128 S CB 2.369 65.680 63.200 0.185 0.000 1.115 128 S HN -0.221 nan 8.310 nan 0.000 0.461 129 P HA -0.089 nan 4.420 nan 0.000 0.216 129 P C 1.334 178.669 177.300 0.059 0.000 1.150 129 P CA 1.273 64.413 63.100 0.066 0.000 0.837 129 P CB 0.078 31.807 31.700 0.048 0.000 0.786 130 K N -1.397 119.001 120.400 -0.004 0.000 2.211 130 K HA -0.176 4.144 4.320 0.000 0.000 0.204 130 K C 0.741 177.205 176.600 -0.226 0.000 1.047 130 K CA 1.445 57.631 56.287 -0.168 0.000 0.935 130 K CB -0.284 32.008 32.500 -0.346 0.000 0.728 130 K HN 0.180 nan 8.250 nan 0.000 0.452 131 Y N -0.432 119.924 120.300 0.093 0.000 2.557 131 Y HA 0.218 4.768 4.550 0.000 0.000 0.247 131 Y C 1.073 176.814 175.900 -0.264 0.000 1.164 131 Y CA -0.501 57.523 58.100 -0.126 0.000 1.218 131 Y CB 0.808 39.143 38.460 -0.208 0.000 1.210 131 Y HN -0.126 nan 8.280 nan 0.000 0.529 132 K N 0.837 121.279 120.400 0.069 0.000 2.209 132 K HA -0.165 4.155 4.320 0.000 0.000 0.204 132 K C 1.833 178.505 176.600 0.120 0.000 1.048 132 K CA 1.151 57.472 56.287 0.057 0.000 0.940 132 K CB -0.690 31.867 32.500 0.095 0.000 0.729 132 K HN 0.631 nan 8.250 nan 0.000 0.451 133 W N 0.836 122.240 121.300 0.173 0.000 2.341 133 W HA -0.174 4.486 4.660 0.000 0.000 0.283 133 W C 1.333 178.116 176.519 0.440 0.000 1.215 133 W CA 0.634 58.156 57.345 0.295 0.000 1.211 133 W CB -1.092 28.500 29.460 0.220 0.000 1.131 133 W HN -0.040 nan 8.180 nan 0.000 0.552 134 M N 0.470 119.842 119.600 -0.380 0.000 2.476 134 M HA -0.043 4.437 4.480 0.000 0.000 0.262 134 M C 2.021 178.416 176.300 0.158 0.000 1.079 134 M CA 1.332 56.437 55.300 -0.324 0.000 1.104 134 M CB -0.280 31.771 32.600 -0.915 0.000 1.409 134 M HN -0.079 nan 8.290 nan 0.000 0.467 135 M N -0.917 118.751 119.600 0.113 0.000 2.495 135 M HA 0.037 4.517 4.480 0.000 0.000 0.237 135 M C 0.197 176.602 176.300 0.176 0.000 1.131 135 M CA 0.862 56.245 55.300 0.137 0.000 1.032 135 M CB -0.404 32.224 32.600 0.048 0.000 1.513 135 M HN 0.316 nan 8.290 nan 0.000 0.488 136 N N -0.752 118.093 118.700 0.243 0.000 2.194 136 N HA 0.137 4.878 4.740 0.000 0.000 0.231 136 N C -0.539 174.897 175.510 -0.123 0.000 1.247 136 N CA -0.143 52.954 53.050 0.078 0.000 0.884 136 N CB 0.784 39.294 38.487 0.039 0.000 1.146 136 N HN 0.246 nan 8.380 nan 0.000 0.516 137 H N 0.118 119.362 119.070 0.289 0.000 2.797 137 H HA 0.330 4.886 4.556 0.000 0.000 0.372 137 H C -0.449 174.973 175.328 0.156 0.000 1.168 137 H CA -0.729 55.405 56.048 0.144 0.000 1.163 137 H CB 2.112 31.872 29.762 -0.003 0.000 1.778 137 H HN -0.125 nan 8.280 nan 0.000 0.551 138 I N 2.250 122.881 120.570 0.102 0.000 2.428 138 I HA 0.146 4.316 4.170 0.000 0.000 0.289 138 I C -0.030 176.040 176.117 -0.078 0.000 1.019 138 I CA 0.208 61.576 61.300 0.113 0.000 1.351 138 I CB -0.238 37.803 38.000 0.068 0.000 1.412 138 I HN 0.360 nan 8.210 nan 0.000 0.513 139 F N 4.218 124.269 119.950 0.169 0.000 2.593 139 F HA 0.654 5.181 4.527 0.000 0.000 0.320 139 F C -0.052 175.797 175.800 0.082 0.000 1.060 139 F CA -0.846 57.268 58.000 0.190 0.000 0.940 139 F CB 2.041 41.220 39.000 0.298 0.000 1.268 139 F HN -0.016 nan 8.300 nan 0.000 0.475 140 V N 1.111 121.176 119.914 0.251 0.000 2.789 140 V HA 0.415 4.536 4.120 0.000 0.000 0.311 140 V C -1.043 175.061 176.094 0.017 0.000 1.073 140 V CA -0.907 61.437 62.300 0.072 0.000 0.921 140 V CB 2.057 33.873 31.823 -0.013 0.000 1.009 140 V HN 0.871 nan 8.190 nan 0.000 0.426 141 C N 3.248 122.434 119.300 -0.190 0.000 2.355 141 C HA 0.611 5.071 4.460 0.000 0.000 0.332 141 C C 0.338 175.120 174.990 -0.347 0.000 1.255 141 C CA -0.684 58.076 59.018 -0.430 0.000 1.792 141 C CB 0.513 27.819 27.740 -0.723 0.000 2.300 141 C HN 0.927 nan 8.230 nan 0.000 0.515 142 C N 3.296 122.425 119.300 -0.284 0.000 2.303 142 C HA 0.859 5.319 4.460 0.000 0.000 0.326 142 C C 0.639 175.368 174.990 -0.435 0.000 1.285 142 C CA -0.140 58.696 59.018 -0.303 0.000 1.675 142 C CB -0.369 27.298 27.740 -0.120 0.000 2.289 142 C HN 1.041 nan 8.230 nan 0.000 0.512 143 A N 2.560 125.010 122.820 -0.616 0.000 2.479 143 A HA 0.934 5.254 4.320 0.000 0.000 0.296 143 A C -0.732 176.517 177.584 -0.559 0.000 1.121 143 A CA -0.379 51.174 52.037 -0.806 0.000 0.743 143 A CB 1.672 19.720 19.000 -1.587 0.000 1.323 143 A HN 0.758 nan 8.150 nan 0.000 0.415 144 S N -0.687 114.819 115.700 -0.323 0.000 2.575 144 S HA 0.600 5.070 4.470 0.000 0.000 0.278 144 S C -0.870 173.776 174.600 0.078 0.000 1.139 144 S CA -0.576 57.611 58.200 -0.022 0.000 0.954 144 S CB 1.124 64.306 63.200 -0.029 0.000 1.054 144 S HN 0.830 nan 8.310 nan 0.000 0.483 145 R N 3.751 124.280 120.500 0.049 0.000 2.338 145 R HA 0.708 5.048 4.340 0.000 0.000 0.317 145 R C -1.477 174.829 176.300 0.010 0.000 0.968 145 R CA -0.452 55.624 56.100 -0.040 0.000 0.849 145 R CB 0.494 30.596 30.300 -0.330 0.000 1.128 145 R HN 0.501 nan 8.270 nan 0.000 0.448 146 L N 5.902 127.139 121.223 0.024 0.000 2.286 146 L HA 0.575 4.915 4.340 0.000 0.000 0.265 146 L C -1.630 175.256 176.870 0.027 0.000 1.012 146 L CA -2.520 52.343 54.840 0.038 0.000 0.818 146 L CB 1.674 43.751 42.059 0.030 0.000 1.337 146 L HN 0.560 nan 8.230 nan 0.000 0.438 147 P HA -0.137 nan 4.420 nan 0.000 0.216 147 P C 0.491 177.799 177.300 0.012 0.000 1.153 147 P CA 1.002 64.117 63.100 0.024 0.000 0.848 147 P CB 0.411 32.126 31.700 0.024 0.000 0.787 148 E N -0.844 119.362 120.200 0.010 0.000 2.624 148 E HA 0.101 4.451 4.350 0.000 0.000 0.210 148 E C -0.465 176.135 176.600 0.000 0.000 0.997 148 E CA -0.415 55.987 56.400 0.004 0.000 0.999 148 E CB -0.191 29.512 29.700 0.005 0.000 1.040 148 E HN 0.336 nan 8.360 nan 0.000 0.469 149 N N -1.500 117.201 118.700 0.002 0.000 2.927 149 N HA 0.357 5.097 4.740 0.000 0.000 0.248 149 N C -1.368 174.144 175.510 0.004 0.000 1.443 149 N CA -0.812 52.237 53.050 -0.002 0.000 0.870 149 N CB 1.843 40.330 38.487 -0.001 0.000 1.444 149 N HN -0.081 nan 8.380 nan 0.000 0.519 150 V N -1.427 118.487 119.914 -0.002 0.000 2.735 150 V HA 0.742 4.862 4.120 0.000 0.000 0.310 150 V C -1.433 174.644 176.094 -0.028 0.000 1.061 150 V CA -0.834 61.471 62.300 0.008 0.000 0.913 150 V CB 1.268 33.126 31.823 0.058 0.000 1.005 150 V HN 0.684 nan 8.190 nan 0.000 0.428 151 L N 5.736 126.923 121.223 -0.060 0.000 2.313 151 L HA 0.662 5.002 4.340 0.000 0.000 0.283 151 L C -0.677 176.092 176.870 -0.168 0.000 1.013 151 L CA -0.433 54.363 54.840 -0.073 0.000 0.816 151 L CB 1.615 43.643 42.059 -0.052 0.000 1.236 151 L HN 0.551 nan 8.230 nan 0.000 0.419 152 L N 3.816 124.955 121.223 -0.139 0.000 2.362 152 L HA 0.584 4.924 4.340 0.000 0.000 0.275 152 L C -0.475 176.243 176.870 -0.254 0.000 0.998 152 L CA -0.698 53.968 54.840 -0.289 0.000 0.820 152 L CB 2.120 44.039 42.059 -0.232 0.000 1.270 152 L HN 0.523 nan 8.230 nan 0.000 0.415 153 K N 2.934 123.081 120.400 -0.422 0.000 2.376 153 K HA 0.567 4.887 4.320 0.000 0.000 0.257 153 K C -1.448 174.748 176.600 -0.675 0.000 0.939 153 K CA -0.496 55.544 56.287 -0.411 0.000 0.809 153 K CB 2.142 34.449 32.500 -0.322 0.000 1.121 153 K HN 0.262 nan 8.250 nan 0.000 0.425 154 F N 2.510 122.034 119.950 -0.709 0.000 2.420 154 F HA 0.353 4.880 4.527 0.000 0.000 0.342 154 F C -0.299 175.195 175.800 -0.511 0.000 1.113 154 F CA -0.660 56.999 58.000 -0.567 0.000 1.059 154 F CB 0.839 39.281 39.000 -0.930 0.000 1.128 154 F HN 0.366 nan 8.300 nan 0.000 0.475 155 Y N 1.904 122.293 120.300 0.149 0.000 2.376 155 Y HA 0.326 4.876 4.550 0.000 0.000 0.340 155 Y C -0.074 175.963 175.900 0.228 0.000 0.965 155 Y CA -1.262 56.934 58.100 0.160 0.000 1.078 155 Y CB 1.716 40.179 38.460 0.006 0.000 1.193 155 Y HN 0.422 nan 8.280 nan 0.000 0.452 156 K N 4.091 124.650 120.400 0.266 0.000 2.297 156 K HA 0.344 4.664 4.320 0.000 0.000 0.286 156 K C -0.827 175.748 176.600 -0.041 0.000 1.053 156 K CA -0.478 55.703 56.287 -0.178 0.000 0.940 156 K CB 0.469 32.883 32.500 -0.142 0.000 1.019 156 K HN 0.573 nan 8.250 nan 0.000 0.475 157 I N 3.791 124.288 120.570 -0.121 0.000 2.396 157 I HA 0.060 4.230 4.170 0.000 0.000 0.289 157 I C 0.429 176.561 176.117 0.026 0.000 1.056 157 I CA 0.093 61.403 61.300 0.017 0.000 1.365 157 I CB 0.681 38.694 38.000 0.022 0.000 1.407 157 I HN 0.632 nan 8.210 nan 0.000 0.509 158 S N 0.000 115.729 115.700 0.048 0.000 2.498 158 S HA 0.000 4.470 4.470 0.000 0.000 0.327 158 S CA 0.000 58.228 58.200 0.046 0.000 1.107 158 S CB 0.000 63.203 63.200 0.006 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517