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 1jf4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSAAQRQVV ASTWKDIAGS DNGAGVGKEC FTKFLSAHHD MAAVFGFSGA DATA SEQUENCE SDPGVADLGA KVLAQIGVAV SHLGDEGKMV AEMKAVGVRH KGYGNKHIKA DATA SEQUENCE EYFEPLGASL LSAMEHRIGG KMNAAAKDAW AAAYADISGA LISGLQS 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.872 174.900 -0.046 0.000 0.946 1 G CA 0.000 45.075 45.100 -0.041 0.000 0.502 2 L N 1.394 122.589 121.223 -0.045 0.000 2.492 2 L HA -0.104 4.233 4.340 -0.006 0.000 0.539 2 L C 0.837 177.679 176.870 -0.047 0.000 1.002 2 L CA 0.546 55.354 54.840 -0.054 0.000 1.255 2 L CB -2.126 39.887 42.059 -0.078 0.000 1.655 2 L HN 1.081 nan 8.230 nan 0.000 0.843 3 S N 1.505 117.180 115.700 -0.040 0.000 2.624 3 S HA 0.604 5.071 4.470 -0.006 0.000 0.263 3 S C 1.363 175.940 174.600 -0.038 0.000 1.287 3 S CA 0.003 58.184 58.200 -0.033 0.000 0.990 3 S CB 1.684 64.869 63.200 -0.024 0.000 0.950 3 S HN 0.996 nan 8.310 nan 0.000 0.561 4 A N 1.225 124.027 122.820 -0.030 0.000 1.933 4 A HA 0.141 4.458 4.320 -0.006 0.000 0.218 4 A C 2.364 179.930 177.584 -0.030 0.000 1.175 4 A CA 1.742 53.762 52.037 -0.029 0.000 0.628 4 A CB -1.658 17.330 19.000 -0.020 0.000 0.814 4 A HN 1.313 nan 8.150 nan 0.000 0.444 5 A N -0.803 122.002 122.820 -0.025 0.000 1.930 5 A HA -0.189 4.128 4.320 -0.006 0.000 0.217 5 A C 2.120 179.683 177.584 -0.034 0.000 1.175 5 A CA 1.617 53.641 52.037 -0.021 0.000 0.627 5 A CB -0.482 18.511 19.000 -0.013 0.000 0.815 5 A HN 0.651 nan 8.150 nan 0.000 0.443 6 Q N -0.896 118.876 119.800 -0.047 0.000 2.083 6 Q HA -0.099 4.237 4.340 -0.006 0.000 0.198 6 Q C 2.338 178.265 176.000 -0.121 0.000 0.969 6 Q CA 1.261 57.019 55.803 -0.076 0.000 0.838 6 Q CB -0.122 28.573 28.738 -0.072 0.000 0.900 6 Q HN 0.604 nan 8.270 nan 0.000 0.436 7 R N 0.243 120.681 120.500 -0.105 0.000 2.105 7 R HA -0.149 4.187 4.340 -0.006 0.000 0.239 7 R C 2.380 178.620 176.300 -0.099 0.000 1.135 7 R CA 1.171 57.200 56.100 -0.119 0.000 0.967 7 R CB -0.062 30.189 30.300 -0.081 0.000 0.861 7 R HN 0.210 nan 8.270 nan 0.000 0.442 8 Q N 0.510 120.273 119.800 -0.060 0.000 2.123 8 Q HA -0.085 4.252 4.340 -0.006 0.000 0.199 8 Q C 2.053 178.039 176.000 -0.023 0.000 0.966 8 Q CA 1.366 57.151 55.803 -0.030 0.000 0.845 8 Q CB 0.142 28.872 28.738 -0.014 0.000 0.907 8 Q HN 0.211 nan 8.270 nan 0.000 0.439 9 V N 0.977 120.868 119.914 -0.039 0.000 2.358 9 V HA -0.217 3.899 4.120 -0.006 0.000 0.246 9 V C 2.599 178.670 176.094 -0.037 0.000 1.047 9 V CA 1.697 63.990 62.300 -0.013 0.000 1.035 9 V CB -0.765 31.051 31.823 -0.011 0.000 0.658 9 V HN 0.383 nan 8.190 nan 0.000 0.452 10 V N -0.866 118.913 119.914 -0.226 0.000 2.427 10 V HA -0.080 4.037 4.120 -0.006 0.000 0.248 10 V C 2.490 178.536 176.094 -0.080 0.000 1.051 10 V CA 1.714 63.734 62.300 -0.467 0.000 1.048 10 V CB -1.412 29.787 31.823 -1.040 0.000 0.666 10 V HN 0.377 nan 8.190 nan 0.000 0.456 11 A N 1.769 124.564 122.820 -0.041 0.000 1.930 11 A HA -0.135 4.182 4.320 -0.006 0.000 0.217 11 A C 2.550 180.240 177.584 0.177 0.000 1.175 11 A CA 2.461 54.546 52.037 0.080 0.000 0.627 11 A CB -0.887 18.129 19.000 0.027 0.000 0.815 11 A HN 0.856 nan 8.150 nan 0.000 0.443 12 S N -0.314 115.464 115.700 0.130 0.000 2.395 12 S HA -0.136 4.331 4.470 -0.006 0.000 0.225 12 S C 1.935 176.639 174.600 0.173 0.000 1.027 12 S CA 1.669 59.947 58.200 0.131 0.000 0.965 12 S CB -1.288 61.963 63.200 0.084 0.000 0.812 12 S HN 0.727 nan 8.310 nan 0.000 0.482 13 T N -2.232 112.471 114.554 0.248 0.000 2.995 13 T HA -0.035 4.311 4.350 -0.006 0.000 0.269 13 T C 1.502 176.417 174.700 0.358 0.000 1.091 13 T CA 0.461 62.737 62.100 0.293 0.000 1.128 13 T CB -0.849 68.266 68.868 0.412 0.000 0.891 13 T HN 0.642 nan 8.240 nan 0.000 0.492 14 W N 2.559 124.062 121.300 0.338 0.000 2.342 14 W HA -0.132 4.525 4.660 -0.005 0.000 0.297 14 W C 2.073 178.684 176.519 0.152 0.000 1.213 14 W CA 1.365 58.897 57.345 0.311 0.000 1.251 14 W CB -0.160 29.487 29.460 0.311 0.000 1.136 14 W HN 0.289 nan 8.180 nan 0.000 0.526 15 K N 0.464 120.853 120.400 -0.017 0.000 2.063 15 K HA -0.220 4.096 4.320 -0.006 0.000 0.208 15 K C 1.497 177.977 176.600 -0.201 0.000 1.048 15 K CA 2.105 58.312 56.287 -0.133 0.000 0.928 15 K CB -0.423 32.077 32.500 0.000 0.000 0.713 15 K HN 0.063 nan 8.250 nan 0.000 0.442 16 D N 0.382 120.708 120.400 -0.124 0.000 2.162 16 D HA -0.082 4.554 4.640 -0.006 0.000 0.203 16 D C 2.037 178.212 176.300 -0.209 0.000 0.967 16 D CA 0.939 54.863 54.000 -0.127 0.000 0.840 16 D CB 0.010 40.778 40.800 -0.053 0.000 0.972 16 D HN 0.297 nan 8.370 nan 0.000 0.482 17 I N 1.588 121.995 120.570 -0.271 0.000 2.252 17 I HA -0.209 3.957 4.170 -0.006 0.000 0.245 17 I C 2.599 178.374 176.117 -0.570 0.000 1.102 17 I CA 0.780 61.866 61.300 -0.356 0.000 1.385 17 I CB -0.154 37.678 38.000 -0.281 0.000 1.064 17 I HN -0.102 nan 8.210 nan 0.000 0.414 18 A N 0.555 122.796 122.820 -0.964 0.000 1.933 18 A HA 0.089 4.405 4.320 -0.006 0.000 0.218 18 A C 1.885 179.239 177.584 -0.383 0.000 1.175 18 A CA 1.382 52.906 52.037 -0.855 0.000 0.628 18 A CB -1.128 17.289 19.000 -0.971 0.000 0.814 18 A HN 0.527 nan 8.150 nan 0.000 0.444 19 G N -0.819 107.803 108.800 -0.297 0.000 2.596 19 G HA2 -0.342 3.614 3.960 -0.006 0.000 0.295 19 G HA3 -0.342 3.614 3.960 -0.006 0.000 0.295 19 G C 0.969 175.794 174.900 -0.125 0.000 1.240 19 G CA 1.773 46.770 45.100 -0.172 0.000 0.985 19 G HN 1.658 nan 8.290 nan 0.000 0.555 20 S N 0.167 115.816 115.700 -0.085 0.000 2.554 20 S HA 0.344 4.810 4.470 -0.006 0.000 0.226 20 S C 0.885 175.461 174.600 -0.040 0.000 0.980 20 S CA 1.031 59.198 58.200 -0.055 0.000 0.939 20 S CB 0.546 63.721 63.200 -0.040 0.000 0.832 20 S HN 1.068 nan 8.310 nan 0.000 0.486 21 D N 0.328 120.699 120.400 -0.048 0.000 2.535 21 D HA 0.156 4.793 4.640 -0.006 0.000 0.229 21 D C 0.283 176.579 176.300 -0.006 0.000 1.238 21 D CA -0.544 53.443 54.000 -0.022 0.000 0.824 21 D CB -0.951 39.836 40.800 -0.021 0.000 1.045 21 D HN 0.124 nan 8.370 nan 0.000 0.500 22 N N 1.063 119.749 118.700 -0.023 0.000 2.727 22 N HA -0.193 4.543 4.740 -0.006 0.000 0.249 22 N C 1.095 176.644 175.510 0.066 0.000 1.048 22 N CA 1.537 54.605 53.050 0.031 0.000 0.714 22 N CB -1.527 37.025 38.487 0.108 0.000 0.959 22 N HN 0.690 nan 8.380 nan 0.000 0.544 23 G N -2.172 106.590 108.800 -0.064 0.000 2.155 23 G HA2 -0.242 3.714 3.960 -0.006 0.000 0.257 23 G HA3 -0.242 3.714 3.960 -0.006 0.000 0.257 23 G C 1.239 176.173 174.900 0.058 0.000 0.983 23 G CA 1.252 46.339 45.100 -0.021 0.000 0.676 23 G HN 1.312 nan 8.290 nan 0.000 0.528 24 A N 0.075 122.924 122.820 0.047 0.000 1.908 24 A HA 0.255 4.572 4.320 -0.006 0.000 0.218 24 A C 2.805 180.416 177.584 0.045 0.000 1.181 24 A CA 2.301 54.371 52.037 0.055 0.000 0.627 24 A CB -0.965 18.056 19.000 0.034 0.000 0.818 24 A HN 1.614 nan 8.150 nan 0.000 0.445 25 G N -0.614 108.197 108.800 0.019 0.000 2.422 25 G HA2 -0.111 3.845 3.960 -0.006 0.000 0.218 25 G HA3 -0.111 3.845 3.960 -0.006 0.000 0.218 25 G C 1.488 176.408 174.900 0.033 0.000 1.146 25 G CA 1.230 46.341 45.100 0.017 0.000 0.769 25 G HN 0.333 nan 8.290 nan 0.000 0.547 26 V N 1.487 121.416 119.914 0.025 0.000 2.343 26 V HA -0.065 4.051 4.120 -0.006 0.000 0.247 26 V C 3.106 179.243 176.094 0.071 0.000 1.051 26 V CA 1.960 64.277 62.300 0.028 0.000 1.036 26 V CB -0.967 30.856 31.823 -0.001 0.000 0.654 26 V HN 0.437 nan 8.190 nan 0.000 0.451 27 G N -0.579 108.298 108.800 0.127 0.000 2.402 27 G HA2 -0.274 3.682 3.960 -0.006 0.000 0.216 27 G HA3 -0.274 3.682 3.960 -0.006 0.000 0.216 27 G C 1.649 176.714 174.900 0.275 0.000 1.162 27 G CA 0.987 46.232 45.100 0.241 0.000 0.777 27 G HN 0.477 nan 8.290 nan 0.000 0.539 28 K N 0.399 120.886 120.400 0.144 0.000 2.002 28 K HA -0.093 4.223 4.320 -0.006 0.000 0.209 28 K C 2.343 179.001 176.600 0.096 0.000 1.048 28 K CA 1.560 57.907 56.287 0.101 0.000 0.930 28 K CB -0.247 32.277 32.500 0.040 0.000 0.714 28 K HN 0.406 nan 8.250 nan 0.000 0.438 29 E N 0.281 120.518 120.200 0.062 0.000 2.077 29 E HA -0.241 4.105 4.350 -0.006 0.000 0.193 29 E C 2.167 178.772 176.600 0.009 0.000 0.989 29 E CA 1.394 57.810 56.400 0.026 0.000 0.800 29 E CB -0.173 29.538 29.700 0.018 0.000 0.746 29 E HN 0.477 nan 8.360 nan 0.000 0.452 30 C N -0.070 119.226 119.300 -0.007 0.000 2.413 30 C HA -0.175 4.281 4.460 -0.006 0.000 0.278 30 C C 2.433 177.314 174.990 -0.181 0.000 1.224 30 C CA 1.067 59.998 59.018 -0.144 0.000 1.732 30 C CB -1.409 26.180 27.740 -0.253 0.000 2.050 30 C HN 0.534 nan 8.230 nan 0.000 0.463 31 F N 1.164 121.136 119.950 0.037 0.000 2.325 31 F HA -0.014 4.509 4.527 -0.007 0.000 0.299 31 F C 2.657 178.476 175.800 0.033 0.000 1.090 31 F CA 1.795 59.825 58.000 0.051 0.000 1.392 31 F CB -0.866 38.122 39.000 -0.020 0.000 1.053 31 F HN 0.215 nan 8.300 nan 0.000 0.521 32 T N -0.098 114.539 114.554 0.138 0.000 2.737 32 T HA -0.155 4.192 4.350 -0.006 0.000 0.265 32 T C 1.956 176.686 174.700 0.049 0.000 1.038 32 T CA 1.247 63.383 62.100 0.060 0.000 1.144 32 T CB -0.165 68.715 68.868 0.020 0.000 0.866 32 T HN 0.184 nan 8.240 nan 0.000 0.434 33 K N 0.237 120.661 120.400 0.039 0.000 2.097 33 K HA -0.019 4.297 4.320 -0.006 0.000 0.205 33 K C 2.026 178.680 176.600 0.089 0.000 1.050 33 K CA 0.986 57.289 56.287 0.027 0.000 0.938 33 K CB -0.325 32.172 32.500 -0.005 0.000 0.718 33 K HN 0.215 nan 8.250 nan 0.000 0.442 34 F N 2.032 121.960 119.950 -0.037 0.000 2.102 34 F HA -0.144 4.379 4.527 -0.007 0.000 0.298 34 F C 1.736 177.608 175.800 0.121 0.000 1.105 34 F CA 1.354 59.376 58.000 0.036 0.000 1.239 34 F CB -0.308 38.650 39.000 -0.071 0.000 0.991 34 F HN -0.119 nan 8.300 nan 0.000 0.474 35 L N -0.924 120.293 121.223 -0.008 0.000 2.291 35 L HA -0.139 4.198 4.340 -0.006 0.000 0.214 35 L C 2.342 179.224 176.870 0.020 0.000 1.120 35 L CA 0.948 55.749 54.840 -0.065 0.000 0.799 35 L CB -0.721 41.351 42.059 0.022 0.000 0.925 35 L HN 0.054 nan 8.230 nan 0.000 0.446 36 S N -0.027 115.681 115.700 0.013 0.000 2.406 36 S HA -0.045 4.421 4.470 -0.006 0.000 0.228 36 S C 2.118 176.600 174.600 -0.198 0.000 1.020 36 S CA 1.049 59.272 58.200 0.038 0.000 0.965 36 S CB 0.013 63.221 63.200 0.013 0.000 0.798 36 S HN 0.493 nan 8.310 nan 0.000 0.488 37 A N 0.773 123.415 122.820 -0.297 0.000 1.975 37 A HA 0.100 4.417 4.320 -0.006 0.000 0.215 37 A C 0.246 177.270 177.584 -0.933 0.000 1.170 37 A CA 0.637 52.329 52.037 -0.574 0.000 0.656 37 A CB -0.156 18.532 19.000 -0.520 0.000 0.821 37 A HN 0.562 nan 8.150 nan 0.000 0.449 38 H N -1.393 117.445 119.070 -0.387 0.000 2.716 38 H HA 0.389 4.942 4.556 -0.006 0.000 0.260 38 H C 0.193 175.376 175.328 -0.242 0.000 1.280 38 H CA -0.512 55.317 56.048 -0.365 0.000 1.506 38 H CB 0.073 29.553 29.762 -0.470 0.000 1.514 38 H HN 0.501 nan 8.280 nan 0.000 0.502 39 H N 1.187 120.199 119.070 -0.096 0.000 2.456 39 H HA -0.153 4.399 4.556 -0.006 0.000 0.296 39 H C 1.433 176.737 175.328 -0.040 0.000 1.079 39 H CA 1.131 57.141 56.048 -0.064 0.000 1.322 39 H CB 0.542 30.273 29.762 -0.052 0.000 1.388 39 H HN 0.711 nan 8.280 nan 0.000 0.538 40 D N 0.619 121.060 120.400 0.069 0.000 2.264 40 D HA -0.156 4.481 4.640 -0.006 0.000 0.208 40 D C 1.717 178.000 176.300 -0.028 0.000 0.966 40 D CA 0.780 54.792 54.000 0.020 0.000 0.864 40 D CB -0.041 40.762 40.800 0.005 0.000 0.933 40 D HN 0.351 nan 8.370 nan 0.000 0.499 41 M N 0.674 120.239 119.600 -0.059 0.000 2.506 41 M HA 0.143 4.619 4.480 -0.006 0.000 0.260 41 M C 2.356 178.749 176.300 0.156 0.000 1.104 41 M CA 0.348 55.612 55.300 -0.061 0.000 1.112 41 M CB -0.564 31.934 32.600 -0.170 0.000 1.401 41 M HN 0.103 nan 8.290 nan 0.000 0.473 42 A N 0.709 123.611 122.820 0.137 0.000 1.908 42 A HA -0.078 4.238 4.320 -0.006 0.000 0.218 42 A C 2.394 180.069 177.584 0.152 0.000 1.181 42 A CA 2.084 54.236 52.037 0.191 0.000 0.627 42 A CB -0.763 18.317 19.000 0.134 0.000 0.818 42 A HN 0.467 nan 8.150 nan 0.000 0.445 43 A N -0.722 122.147 122.820 0.081 0.000 2.019 43 A HA 0.056 4.372 4.320 -0.006 0.000 0.219 43 A C 2.149 179.743 177.584 0.017 0.000 1.164 43 A CA 1.629 53.694 52.037 0.046 0.000 0.644 43 A CB -0.706 18.313 19.000 0.032 0.000 0.805 43 A HN 0.394 nan 8.150 nan 0.000 0.449 44 V N -1.563 118.343 119.914 -0.014 0.000 2.427 44 V HA -0.191 3.925 4.120 -0.006 0.000 0.248 44 V C 2.113 178.075 176.094 -0.220 0.000 1.051 44 V CA 1.737 63.970 62.300 -0.112 0.000 1.048 44 V CB -0.898 30.766 31.823 -0.265 0.000 0.666 44 V HN 0.596 nan 8.190 nan 0.000 0.456 45 F N 0.551 120.364 119.950 -0.229 0.000 2.615 45 F HA 0.333 4.858 4.527 -0.005 0.000 0.297 45 F C 1.980 177.379 175.800 -0.669 0.000 1.124 45 F CA 0.953 58.633 58.000 -0.534 0.000 1.451 45 F CB -0.313 38.143 39.000 -0.906 0.000 1.103 45 F HN 0.288 nan 8.300 nan 0.000 0.569 46 G N -0.173 108.516 108.800 -0.186 0.000 2.137 46 G HA2 -0.272 3.684 3.960 -0.006 0.000 0.237 46 G HA3 -0.272 3.684 3.960 -0.006 0.000 0.237 46 G C -0.006 174.914 174.900 0.035 0.000 1.002 46 G CA -0.463 44.584 45.100 -0.089 0.000 0.702 46 G HN 0.107 nan 8.290 nan 0.000 0.515 47 F N 0.744 120.755 119.950 0.102 0.000 2.399 47 F HA 0.602 5.126 4.527 -0.005 0.000 0.328 47 F C 1.751 177.563 175.800 0.020 0.000 1.084 47 F CA -1.109 56.914 58.000 0.039 0.000 1.053 47 F CB 1.525 40.528 39.000 0.004 0.000 1.209 47 F HN 0.125 nan 8.300 nan 0.000 0.502 48 S N -0.256 115.566 115.700 0.203 0.000 2.453 48 S HA 0.427 4.894 4.470 -0.006 0.000 0.231 48 S C 0.772 175.402 174.600 0.050 0.000 1.005 48 S CA 0.586 58.839 58.200 0.087 0.000 0.949 48 S CB -0.391 62.833 63.200 0.039 0.000 0.774 48 S HN 1.112 nan 8.310 nan 0.000 0.510 49 G N -0.541 108.296 108.800 0.062 0.000 2.317 49 G HA2 0.500 4.456 3.960 -0.006 0.000 0.293 49 G HA3 0.500 4.456 3.960 -0.006 0.000 0.293 49 G C 0.353 175.250 174.900 -0.005 0.000 1.287 49 G CA -0.223 44.881 45.100 0.007 0.000 0.850 49 G HN 0.572 nan 8.290 nan 0.000 0.515 50 A N -0.480 122.326 122.820 -0.024 0.000 2.015 50 A HA 0.224 4.541 4.320 -0.006 0.000 0.219 50 A C 2.337 179.874 177.584 -0.078 0.000 1.163 50 A CA 2.898 54.917 52.037 -0.030 0.000 0.646 50 A CB -0.565 18.435 19.000 -0.001 0.000 0.806 50 A HN 1.879 nan 8.150 nan 0.000 0.448 51 S N -0.529 115.122 115.700 -0.082 0.000 2.605 51 S HA 0.055 4.521 4.470 -0.006 0.000 0.217 51 S C 0.331 174.854 174.600 -0.128 0.000 0.958 51 S CA -0.013 58.131 58.200 -0.094 0.000 0.919 51 S CB -0.366 62.793 63.200 -0.068 0.000 0.780 51 S HN 0.470 nan 8.310 nan 0.000 0.507 52 D N 3.096 123.393 120.400 -0.170 0.000 2.493 52 D HA 0.106 4.742 4.640 -0.006 0.000 0.240 52 D C -1.533 174.590 176.300 -0.295 0.000 1.142 52 D CA -1.379 52.490 54.000 -0.217 0.000 0.872 52 D CB 1.322 41.964 40.800 -0.262 0.000 1.173 52 D HN 0.040 nan 8.370 nan 0.000 0.467 53 P HA -0.096 nan 4.420 nan 0.000 0.217 53 P C 1.240 178.374 177.300 -0.276 0.000 1.148 53 P CA 1.307 64.291 63.100 -0.194 0.000 0.828 53 P CB 0.091 31.719 31.700 -0.121 0.000 0.783 54 G N -0.592 107.965 108.800 -0.405 0.000 2.470 54 G HA2 -0.216 3.740 3.960 -0.006 0.000 0.220 54 G HA3 -0.216 3.740 3.960 -0.006 0.000 0.220 54 G C 1.544 175.972 174.900 -0.786 0.000 1.121 54 G CA 0.496 45.288 45.100 -0.514 0.000 0.766 54 G HN 0.183 nan 8.290 nan 0.000 0.553 55 V N 1.356 120.713 119.914 -0.930 0.000 2.270 55 V HA -0.122 3.994 4.120 -0.006 0.000 0.245 55 V C 3.293 179.217 176.094 -0.283 0.000 1.043 55 V CA 2.036 63.962 62.300 -0.624 0.000 1.014 55 V CB -0.844 30.719 31.823 -0.433 0.000 0.645 55 V HN 0.450 nan 8.190 nan 0.000 0.447 56 A N -0.129 122.567 122.820 -0.206 0.000 1.933 56 A HA -0.279 4.037 4.320 -0.006 0.000 0.218 56 A C 2.013 179.541 177.584 -0.094 0.000 1.175 56 A CA 2.126 54.102 52.037 -0.103 0.000 0.628 56 A CB -0.638 18.312 19.000 -0.083 0.000 0.814 56 A HN 0.608 nan 8.150 nan 0.000 0.444 57 D N -0.589 119.735 120.400 -0.127 0.000 2.097 57 D HA -0.133 4.503 4.640 -0.006 0.000 0.197 57 D C 1.783 178.035 176.300 -0.080 0.000 0.984 57 D CA 1.295 55.243 54.000 -0.086 0.000 0.826 57 D CB -0.195 40.553 40.800 -0.086 0.000 0.973 57 D HN 0.238 nan 8.370 nan 0.000 0.460 58 L N 0.189 121.336 121.223 -0.126 0.000 2.046 58 L HA 0.102 4.438 4.340 -0.006 0.000 0.208 58 L C 2.242 178.973 176.870 -0.232 0.000 1.077 58 L CA 2.302 57.044 54.840 -0.164 0.000 0.747 58 L CB -1.095 40.858 42.059 -0.178 0.000 0.896 58 L HN 0.152 nan 8.230 nan 0.000 0.432 59 G N -0.982 107.689 108.800 -0.216 0.000 2.440 59 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.218 59 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.218 59 G C 1.590 176.551 174.900 0.102 0.000 1.154 59 G CA 0.895 46.015 45.100 0.032 0.000 0.767 59 G HN 0.653 nan 8.290 nan 0.000 0.552 60 A N 0.766 123.616 122.820 0.049 0.000 1.898 60 A HA 0.032 4.349 4.320 -0.006 0.000 0.216 60 A C 2.311 179.947 177.584 0.087 0.000 1.181 60 A CA 1.912 53.991 52.037 0.070 0.000 0.620 60 A CB -0.326 18.697 19.000 0.038 0.000 0.819 60 A HN 0.378 nan 8.150 nan 0.000 0.442 61 K N -0.462 119.973 120.400 0.057 0.000 2.097 61 K HA -0.038 4.278 4.320 -0.006 0.000 0.205 61 K C 1.835 178.508 176.600 0.121 0.000 1.050 61 K CA 1.282 57.615 56.287 0.075 0.000 0.938 61 K CB -0.282 32.245 32.500 0.044 0.000 0.718 61 K HN 0.297 nan 8.250 nan 0.000 0.442 62 V N 1.550 121.549 119.914 0.142 0.000 2.307 62 V HA -0.205 3.912 4.120 -0.006 0.000 0.245 62 V C 2.130 178.365 176.094 0.235 0.000 1.045 62 V CA 1.339 63.776 62.300 0.229 0.000 1.024 62 V CB -0.283 31.746 31.823 0.344 0.000 0.651 62 V HN 0.311 nan 8.190 nan 0.000 0.449 63 L N -0.048 121.324 121.223 0.248 0.000 2.217 63 L HA -0.052 4.284 4.340 -0.006 0.000 0.211 63 L C 2.627 179.675 176.870 0.298 0.000 1.107 63 L CA 2.015 57.031 54.840 0.294 0.000 0.783 63 L CB -1.466 40.780 42.059 0.312 0.000 0.919 63 L HN 0.400 nan 8.230 nan 0.000 0.442 64 A N -0.642 122.310 122.820 0.221 0.000 1.930 64 A HA -0.238 4.078 4.320 -0.006 0.000 0.217 64 A C 2.206 179.856 177.584 0.110 0.000 1.175 64 A CA 1.430 53.581 52.037 0.189 0.000 0.627 64 A CB -0.318 18.766 19.000 0.139 0.000 0.815 64 A HN 0.381 nan 8.150 nan 0.000 0.443 65 Q N 0.070 119.927 119.800 0.095 0.000 2.172 65 Q HA 0.018 4.354 4.340 -0.006 0.000 0.200 65 Q C 1.671 177.659 176.000 -0.020 0.000 0.964 65 Q CA 1.442 57.277 55.803 0.053 0.000 0.855 65 Q CB -0.449 28.349 28.738 0.100 0.000 0.918 65 Q HN 0.679 nan 8.270 nan 0.000 0.444 66 I N -0.395 120.159 120.570 -0.026 0.000 2.315 66 I HA -0.178 3.988 4.170 -0.006 0.000 0.248 66 I C 2.030 177.856 176.117 -0.486 0.000 1.117 66 I CA 1.090 62.301 61.300 -0.149 0.000 1.404 66 I CB -0.562 37.413 38.000 -0.042 0.000 1.071 66 I HN 0.390 nan 8.210 nan 0.000 0.419 67 G N 0.376 108.828 108.800 -0.580 0.000 2.422 67 G HA2 -0.178 3.779 3.960 -0.006 0.000 0.218 67 G HA3 -0.178 3.779 3.960 -0.006 0.000 0.218 67 G C 1.683 176.371 174.900 -0.354 0.000 1.146 67 G CA 0.816 45.520 45.100 -0.660 0.000 0.769 67 G HN 0.251 nan 8.290 nan 0.000 0.547 68 V N 1.408 121.186 119.914 -0.228 0.000 2.307 68 V HA -0.073 4.043 4.120 -0.006 0.000 0.245 68 V C 3.306 179.149 176.094 -0.419 0.000 1.045 68 V CA 1.874 63.997 62.300 -0.295 0.000 1.024 68 V CB -0.814 30.919 31.823 -0.151 0.000 0.651 68 V HN 0.457 nan 8.190 nan 0.000 0.449 69 A N -0.145 122.522 122.820 -0.255 0.000 1.940 69 A HA -0.169 4.148 4.320 -0.006 0.000 0.219 69 A C 2.391 179.842 177.584 -0.221 0.000 1.176 69 A CA 2.095 54.024 52.037 -0.180 0.000 0.631 69 A CB -0.688 18.244 19.000 -0.113 0.000 0.814 69 A HN 0.338 nan 8.150 nan 0.000 0.446 70 V N 0.895 120.614 119.914 -0.326 0.000 2.343 70 V HA -0.225 3.892 4.120 -0.006 0.000 0.247 70 V C 2.927 178.889 176.094 -0.221 0.000 1.051 70 V CA 2.308 64.414 62.300 -0.324 0.000 1.036 70 V CB -0.786 30.718 31.823 -0.531 0.000 0.654 70 V HN 0.826 nan 8.190 nan 0.000 0.451 71 S N -0.761 114.787 115.700 -0.253 0.000 2.481 71 S HA -0.167 4.300 4.470 -0.006 0.000 0.231 71 S C 1.439 176.019 174.600 -0.033 0.000 0.996 71 S CA 1.205 59.314 58.200 -0.150 0.000 0.942 71 S CB -0.639 62.452 63.200 -0.182 0.000 0.768 71 S HN 0.822 nan 8.310 nan 0.000 0.520 72 H N -0.486 118.549 119.070 -0.059 0.000 2.594 72 H HA 0.375 4.927 4.556 -0.006 0.000 0.279 72 H C 1.087 176.379 175.328 -0.061 0.000 1.042 72 H CA -0.386 55.632 56.048 -0.049 0.000 1.177 72 H CB 0.291 30.026 29.762 -0.044 0.000 1.524 72 H HN 0.193 nan 8.280 nan 0.000 0.537 73 L N 0.738 121.969 121.223 0.013 0.000 2.191 73 L HA -0.038 4.298 4.340 -0.006 0.000 0.212 73 L C 2.406 179.259 176.870 -0.027 0.000 1.103 73 L CA 1.326 56.144 54.840 -0.036 0.000 0.769 73 L CB -0.631 41.371 42.059 -0.095 0.000 0.908 73 L HN 0.367 nan 8.230 nan 0.000 0.438 74 G N -1.929 106.866 108.800 -0.009 0.000 2.598 74 G HA2 -0.160 3.796 3.960 -0.006 0.000 0.215 74 G HA3 -0.160 3.796 3.960 -0.006 0.000 0.215 74 G C 0.273 175.165 174.900 -0.014 0.000 1.131 74 G CA 0.396 45.489 45.100 -0.012 0.000 0.785 74 G HN 0.366 nan 8.290 nan 0.000 0.539 75 D N -0.329 120.065 120.400 -0.010 0.000 2.408 75 D HA 0.156 4.793 4.640 -0.006 0.000 0.261 75 D C 0.981 177.266 176.300 -0.026 0.000 1.190 75 D CA -0.552 53.433 54.000 -0.025 0.000 0.910 75 D CB 0.977 41.752 40.800 -0.043 0.000 1.097 75 D HN 0.207 nan 8.370 nan 0.000 0.522 76 E N 2.115 122.297 120.200 -0.030 0.000 2.077 76 E HA -0.143 4.203 4.350 -0.006 0.000 0.193 76 E C 1.692 178.270 176.600 -0.037 0.000 0.989 76 E CA 1.253 57.633 56.400 -0.034 0.000 0.800 76 E CB 0.039 29.716 29.700 -0.039 0.000 0.746 76 E HN 0.613 nan 8.360 nan 0.000 0.452 77 G N 1.340 110.117 108.800 -0.039 0.000 2.450 77 G HA2 -0.306 3.650 3.960 -0.006 0.000 0.220 77 G HA3 -0.306 3.650 3.960 -0.006 0.000 0.220 77 G C 1.571 176.444 174.900 -0.044 0.000 1.130 77 G CA 0.963 46.038 45.100 -0.041 0.000 0.760 77 G HN 0.217 nan 8.290 nan 0.000 0.557 78 K N -0.514 119.855 120.400 -0.052 0.000 2.031 78 K HA 0.025 4.341 4.320 -0.006 0.000 0.205 78 K C 2.432 179.014 176.600 -0.031 0.000 1.049 78 K CA 1.008 57.252 56.287 -0.072 0.000 0.939 78 K CB -0.238 32.177 32.500 -0.141 0.000 0.717 78 K HN 0.205 nan 8.250 nan 0.000 0.438 79 M N 1.640 121.241 119.600 0.002 0.000 2.117 79 M HA -0.132 4.345 4.480 -0.006 0.000 0.262 79 M C 2.039 178.334 176.300 -0.008 0.000 1.065 79 M CA 1.870 57.189 55.300 0.032 0.000 1.114 79 M CB -0.482 32.128 32.600 0.016 0.000 1.361 79 M HN 0.162 nan 8.290 nan 0.000 0.408 80 V N -1.141 118.754 119.914 -0.031 0.000 2.548 80 V HA 0.014 4.131 4.120 -0.006 0.000 0.249 80 V C 2.462 178.531 176.094 -0.042 0.000 1.055 80 V CA 1.416 63.687 62.300 -0.048 0.000 1.065 80 V CB -2.047 29.741 31.823 -0.057 0.000 0.681 80 V HN 0.415 nan 8.190 nan 0.000 0.462 81 A N 1.978 124.778 122.820 -0.033 0.000 1.902 81 A HA -0.207 4.109 4.320 -0.006 0.000 0.217 81 A C 2.293 179.867 177.584 -0.017 0.000 1.181 81 A CA 1.878 53.897 52.037 -0.029 0.000 0.623 81 A CB -0.624 18.357 19.000 -0.031 0.000 0.818 81 A HN 0.847 nan 8.150 nan 0.000 0.443 82 E N -1.279 118.921 120.200 -0.001 0.000 2.152 82 E HA -0.145 4.202 4.350 -0.006 0.000 0.192 82 E C 1.717 178.326 176.600 0.016 0.000 0.983 82 E CA 1.127 57.540 56.400 0.021 0.000 0.818 82 E CB -0.331 29.405 29.700 0.060 0.000 0.758 82 E HN 0.410 nan 8.360 nan 0.000 0.467 83 M N 1.214 120.810 119.600 -0.006 0.000 2.319 83 M HA 0.009 4.486 4.480 -0.006 0.000 0.265 83 M C 1.917 178.188 176.300 -0.049 0.000 1.068 83 M CA 1.227 56.510 55.300 -0.027 0.000 1.118 83 M CB -0.472 32.092 32.600 -0.059 0.000 1.395 83 M HN 0.087 nan 8.290 nan 0.000 0.435 84 K N 0.088 120.457 120.400 -0.051 0.000 2.057 84 K HA -0.058 4.258 4.320 -0.006 0.000 0.207 84 K C 2.076 178.655 176.600 -0.035 0.000 1.049 84 K CA 1.440 57.692 56.287 -0.059 0.000 0.931 84 K CB -0.177 32.291 32.500 -0.054 0.000 0.714 84 K HN 0.276 nan 8.250 nan 0.000 0.440 85 A N 1.028 123.841 122.820 -0.013 0.000 1.902 85 A HA -0.124 4.192 4.320 -0.006 0.000 0.217 85 A C 2.345 179.947 177.584 0.030 0.000 1.181 85 A CA 1.375 53.414 52.037 0.004 0.000 0.623 85 A CB -0.638 18.370 19.000 0.014 0.000 0.818 85 A HN 0.072 nan 8.150 nan 0.000 0.443 86 V N -0.070 119.877 119.914 0.055 0.000 2.343 86 V HA -0.201 3.916 4.120 -0.006 0.000 0.247 86 V C 2.795 178.991 176.094 0.171 0.000 1.051 86 V CA 1.997 64.379 62.300 0.136 0.000 1.036 86 V CB -1.408 30.494 31.823 0.132 0.000 0.654 86 V HN 0.619 nan 8.190 nan 0.000 0.451 87 G N -0.477 108.334 108.800 0.017 0.000 2.418 87 G HA2 -0.192 3.764 3.960 -0.006 0.000 0.217 87 G HA3 -0.192 3.764 3.960 -0.006 0.000 0.217 87 G C 1.682 176.585 174.900 0.005 0.000 1.158 87 G CA 1.097 46.170 45.100 -0.045 0.000 0.771 87 G HN 0.373 nan 8.290 nan 0.000 0.545 88 V N 0.777 120.679 119.914 -0.021 0.000 2.392 88 V HA -0.186 3.930 4.120 -0.006 0.000 0.249 88 V C 2.930 178.965 176.094 -0.100 0.000 1.059 88 V CA 1.947 64.217 62.300 -0.050 0.000 1.051 88 V CB -0.422 31.375 31.823 -0.044 0.000 0.658 88 V HN 0.349 nan 8.190 nan 0.000 0.455 89 R N -0.868 119.560 120.500 -0.119 0.000 2.148 89 R HA -0.134 4.202 4.340 -0.006 0.000 0.227 89 R C 2.086 177.876 176.300 -0.851 0.000 1.103 89 R CA 1.250 57.123 56.100 -0.378 0.000 0.983 89 R CB -0.401 29.736 30.300 -0.271 0.000 0.874 89 R HN 0.591 nan 8.270 nan 0.000 0.451 90 H N 0.595 119.336 119.070 -0.548 0.000 2.545 90 H HA 0.014 4.565 4.556 -0.007 0.000 0.282 90 H C 1.525 176.704 175.328 -0.248 0.000 1.020 90 H CA 0.825 56.638 56.048 -0.392 0.000 1.243 90 H CB 0.076 29.840 29.762 0.003 0.000 1.377 90 H HN 0.109 nan 8.280 nan 0.000 0.581 91 K N -0.506 119.802 120.400 -0.154 0.000 2.152 91 K HA -0.055 4.262 4.320 -0.006 0.000 0.206 91 K C 1.898 178.411 176.600 -0.145 0.000 1.048 91 K CA 1.279 57.493 56.287 -0.121 0.000 0.933 91 K CB 0.056 32.490 32.500 -0.110 0.000 0.721 91 K HN 0.316 nan 8.250 nan 0.000 0.447 92 G N -0.497 108.171 108.800 -0.220 0.000 3.337 92 G HA2 0.029 3.986 3.960 -0.006 0.000 0.246 92 G HA3 0.029 3.986 3.960 -0.006 0.000 0.246 92 G C -0.372 174.556 174.900 0.047 0.000 1.131 92 G CA -0.240 44.794 45.100 -0.110 0.000 0.773 92 G HN -0.007 nan 8.290 nan 0.000 0.544 93 Y N 0.066 120.309 120.300 -0.096 0.000 2.403 93 Y HA 0.568 5.116 4.550 -0.003 0.000 0.323 93 Y C 1.341 177.177 175.900 -0.106 0.000 1.226 93 Y CA -0.800 57.224 58.100 -0.126 0.000 1.235 93 Y CB 1.025 39.343 38.460 -0.236 0.000 1.248 93 Y HN 0.319 nan 8.280 nan 0.000 0.489 94 G N 2.234 111.060 108.800 0.043 0.000 2.651 94 G HA2 -0.360 3.597 3.960 -0.006 0.000 0.315 94 G HA3 -0.360 3.597 3.960 -0.006 0.000 0.315 94 G C -0.024 174.878 174.900 0.002 0.000 1.258 94 G CA 0.390 45.462 45.100 -0.046 0.000 1.002 94 G HN 1.088 nan 8.290 nan 0.000 0.551 95 N N 0.356 119.065 118.700 0.014 0.000 2.529 95 N HA 0.467 5.204 4.740 -0.006 0.000 0.278 95 N C 0.270 175.813 175.510 0.054 0.000 1.146 95 N CA -0.228 52.872 53.050 0.083 0.000 0.980 95 N CB 0.978 39.546 38.487 0.135 0.000 1.124 95 N HN 0.608 nan 8.380 nan 0.000 0.458 96 K N 1.029 121.411 120.400 -0.029 0.000 2.968 96 K HA 0.022 4.338 4.320 -0.006 0.000 0.249 96 K C -0.623 175.668 176.600 -0.515 0.000 1.062 96 K CA 0.107 56.264 56.287 -0.217 0.000 1.215 96 K CB -0.293 32.075 32.500 -0.218 0.000 1.097 96 K HN 0.641 nan 8.250 nan 0.000 0.462 97 H N -0.108 118.992 119.070 0.050 0.000 2.587 97 H HA 0.247 4.799 4.556 -0.006 0.000 0.245 97 H C -0.507 174.884 175.328 0.104 0.000 1.238 97 H CA -0.430 55.655 56.048 0.061 0.000 0.963 97 H CB 0.135 29.935 29.762 0.064 0.000 1.904 97 H HN 0.072 nan 8.280 nan 0.000 0.584 98 I N 1.893 122.544 120.570 0.135 0.000 2.533 98 I HA 0.048 4.214 4.170 -0.006 0.000 0.284 98 I C 0.156 176.319 176.117 0.077 0.000 1.109 98 I CA 0.345 61.754 61.300 0.181 0.000 1.412 98 I CB 0.530 38.637 38.000 0.177 0.000 1.396 98 I HN 0.186 nan 8.210 nan 0.000 0.543 99 K N 4.414 124.714 120.400 -0.166 0.000 2.208 99 K HA 0.530 4.847 4.320 -0.006 0.000 0.247 99 K C 0.745 177.239 176.600 -0.176 0.000 0.953 99 K CA -0.637 55.447 56.287 -0.340 0.000 0.837 99 K CB 1.857 33.940 32.500 -0.696 0.000 1.131 99 K HN 0.637 nan 8.250 nan 0.000 0.431 100 A N 2.083 124.887 122.820 -0.026 0.000 1.978 100 A HA -0.198 4.118 4.320 -0.006 0.000 0.220 100 A C 1.492 179.175 177.584 0.165 0.000 1.170 100 A CA 1.681 53.789 52.037 0.118 0.000 0.636 100 A CB -0.466 18.521 19.000 -0.021 0.000 0.810 100 A HN 0.860 nan 8.150 nan 0.000 0.448 101 E N -0.899 119.281 120.200 -0.034 0.000 2.265 101 E HA -0.170 4.176 4.350 -0.006 0.000 0.196 101 E C 1.409 178.120 176.600 0.185 0.000 0.996 101 E CA 1.209 57.628 56.400 0.032 0.000 0.832 101 E CB -0.392 29.290 29.700 -0.030 0.000 0.756 101 E HN 0.785 nan 8.360 nan 0.000 0.491 102 Y N -0.863 119.506 120.300 0.115 0.000 2.439 102 Y HA -0.029 4.518 4.550 -0.005 0.000 0.292 102 Y C 1.534 177.387 175.900 -0.079 0.000 1.130 102 Y CA 0.027 58.133 58.100 0.009 0.000 1.254 102 Y CB -0.672 37.723 38.460 -0.108 0.000 1.000 102 Y HN 0.079 nan 8.280 nan 0.000 0.554 103 F N 0.131 120.198 119.950 0.194 0.000 2.325 103 F HA -0.100 4.424 4.527 -0.006 0.000 0.299 103 F C 2.381 178.300 175.800 0.198 0.000 1.090 103 F CA 1.250 59.353 58.000 0.171 0.000 1.392 103 F CB -0.219 38.843 39.000 0.105 0.000 1.053 103 F HN 0.072 nan 8.300 nan 0.000 0.521 104 E N 0.881 121.267 120.200 0.310 0.000 2.046 104 E HA -0.148 4.198 4.350 -0.006 0.000 0.190 104 E C -0.500 176.153 176.600 0.088 0.000 0.982 104 E CA 1.048 57.582 56.400 0.223 0.000 0.800 104 E CB -0.993 28.806 29.700 0.165 0.000 0.756 104 E HN 0.184 nan 8.360 nan 0.000 0.449 105 P HA -0.163 nan 4.420 nan 0.000 0.220 105 P C 1.751 178.890 177.300 -0.267 0.000 1.148 105 P CA 0.833 63.928 63.100 -0.008 0.000 0.803 105 P CB -0.073 31.685 31.700 0.096 0.000 0.782 106 L N -0.308 120.594 121.223 -0.534 0.000 2.093 106 L HA -0.039 4.298 4.340 -0.006 0.000 0.208 106 L C 2.443 178.935 176.870 -0.629 0.000 1.085 106 L CA 1.966 56.267 54.840 -0.899 0.000 0.755 106 L CB -1.260 40.367 42.059 -0.720 0.000 0.904 106 L HN 0.029 nan 8.230 nan 0.000 0.435 107 G N -0.628 107.836 108.800 -0.560 0.000 2.418 107 G HA2 -0.300 3.656 3.960 -0.006 0.000 0.217 107 G HA3 -0.300 3.656 3.960 -0.006 0.000 0.217 107 G C 1.680 176.281 174.900 -0.498 0.000 1.158 107 G CA 0.797 45.319 45.100 -0.963 0.000 0.771 107 G HN 0.539 nan 8.290 nan 0.000 0.545 108 A N 0.689 123.349 122.820 -0.266 0.000 1.940 108 A HA 0.002 4.319 4.320 -0.006 0.000 0.219 108 A C 2.695 180.181 177.584 -0.164 0.000 1.176 108 A CA 2.319 54.266 52.037 -0.149 0.000 0.631 108 A CB -0.532 18.434 19.000 -0.056 0.000 0.814 108 A HN 0.321 nan 8.150 nan 0.000 0.446 109 S N -0.746 114.825 115.700 -0.215 0.000 2.406 109 S HA -0.061 4.405 4.470 -0.006 0.000 0.228 109 S C 1.806 176.260 174.600 -0.244 0.000 1.020 109 S CA 1.132 59.218 58.200 -0.190 0.000 0.965 109 S CB -0.314 62.770 63.200 -0.193 0.000 0.798 109 S HN 0.483 nan 8.310 nan 0.000 0.488 110 L N 2.037 123.053 121.223 -0.344 0.000 2.027 110 L HA 0.062 4.398 4.340 -0.006 0.000 0.206 110 L C 1.906 178.631 176.870 -0.241 0.000 1.074 110 L CA 1.610 56.267 54.840 -0.304 0.000 0.745 110 L CB -0.640 41.191 42.059 -0.380 0.000 0.898 110 L HN 0.264 nan 8.230 nan 0.000 0.433 111 L N -1.213 119.869 121.223 -0.235 0.000 2.083 111 L HA -0.196 4.140 4.340 -0.006 0.000 0.209 111 L C 2.695 179.492 176.870 -0.122 0.000 1.083 111 L CA 1.447 56.184 54.840 -0.171 0.000 0.752 111 L CB -0.726 41.269 42.059 -0.108 0.000 0.899 111 L HN 0.403 nan 8.230 nan 0.000 0.433 112 S N -0.224 115.412 115.700 -0.107 0.000 2.355 112 S HA -0.153 4.313 4.470 -0.006 0.000 0.222 112 S C 2.131 176.701 174.600 -0.050 0.000 1.031 112 S CA 1.217 59.376 58.200 -0.068 0.000 0.993 112 S CB -0.034 63.124 63.200 -0.071 0.000 0.859 112 S HN 0.434 nan 8.310 nan 0.000 0.453 113 A N 1.355 124.130 122.820 -0.074 0.000 1.930 113 A HA 0.021 4.338 4.320 -0.006 0.000 0.217 113 A C 2.258 179.827 177.584 -0.025 0.000 1.175 113 A CA 1.536 53.553 52.037 -0.033 0.000 0.627 113 A CB -0.631 18.334 19.000 -0.057 0.000 0.815 113 A HN 0.628 nan 8.150 nan 0.000 0.443 114 M N -1.158 118.380 119.600 -0.102 0.000 2.086 114 M HA -0.174 4.302 4.480 -0.006 0.000 0.261 114 M C 2.234 178.474 176.300 -0.100 0.000 1.067 114 M CA 2.030 57.239 55.300 -0.152 0.000 1.116 114 M CB -0.359 32.063 32.600 -0.298 0.000 1.348 114 M HN 0.629 nan 8.290 nan 0.000 0.407 115 E N -0.390 119.771 120.200 -0.064 0.000 2.106 115 E HA -0.252 4.095 4.350 -0.006 0.000 0.192 115 E C 1.986 178.595 176.600 0.015 0.000 0.984 115 E CA 1.014 57.400 56.400 -0.023 0.000 0.806 115 E CB -0.126 29.570 29.700 -0.007 0.000 0.750 115 E HN 0.566 nan 8.360 nan 0.000 0.458 116 H N 0.296 119.329 119.070 -0.062 0.000 2.387 116 H HA -0.106 4.446 4.556 -0.006 0.000 0.299 116 H C 2.316 177.614 175.328 -0.051 0.000 1.090 116 H CA 1.594 57.612 56.048 -0.049 0.000 1.332 116 H CB 0.221 29.955 29.762 -0.047 0.000 1.386 116 H HN 0.080 nan 8.280 nan 0.000 0.516 117 R N 0.938 121.383 120.500 -0.091 0.000 2.062 117 R HA -0.035 4.301 4.340 -0.006 0.000 0.226 117 R C 2.401 178.624 176.300 -0.128 0.000 1.125 117 R CA 1.456 57.471 56.100 -0.142 0.000 0.966 117 R CB -0.052 30.187 30.300 -0.102 0.000 0.861 117 R HN 0.473 nan 8.270 nan 0.000 0.433 118 I N -2.168 118.346 120.570 -0.094 0.000 3.883 118 I HA 0.387 4.554 4.170 -0.006 0.000 0.326 118 I C 0.957 177.043 176.117 -0.051 0.000 1.283 118 I CA 0.274 61.531 61.300 -0.071 0.000 1.161 118 I CB 0.338 38.306 38.000 -0.053 0.000 1.012 118 I HN 0.344 nan 8.210 nan 0.000 0.421 119 G N 2.181 110.948 108.800 -0.055 0.000 2.622 119 G HA2 -0.397 3.559 3.960 -0.006 0.000 0.307 119 G HA3 -0.397 3.559 3.960 -0.006 0.000 0.307 119 G C 0.956 175.850 174.900 -0.011 0.000 1.226 119 G CA 0.384 45.463 45.100 -0.035 0.000 0.997 119 G HN 0.602 nan 8.290 nan 0.000 0.551 120 G N -0.185 108.611 108.800 -0.006 0.000 2.559 120 G HA2 0.096 4.052 3.960 -0.006 0.000 0.216 120 G HA3 0.096 4.052 3.960 -0.006 0.000 0.216 120 G C 1.507 176.416 174.900 0.016 0.000 1.126 120 G CA 1.670 46.774 45.100 0.006 0.000 0.778 120 G HN 0.736 nan 8.290 nan 0.000 0.543 121 K N -0.722 119.687 120.400 0.014 0.000 2.288 121 K HA 0.129 4.446 4.320 -0.006 0.000 0.201 121 K C 1.330 177.963 176.600 0.054 0.000 1.048 121 K CA 0.218 56.523 56.287 0.031 0.000 0.956 121 K CB -0.026 32.488 32.500 0.024 0.000 0.746 121 K HN 0.273 nan 8.250 nan 0.000 0.461 122 M N 2.273 121.898 119.600 0.042 0.000 3.396 122 M HA 0.089 4.566 4.480 -0.006 0.000 0.255 122 M C -0.651 175.683 176.300 0.057 0.000 1.398 122 M CA -0.322 55.013 55.300 0.059 0.000 1.554 122 M CB -0.483 32.129 32.600 0.020 0.000 1.070 122 M HN 0.127 nan 8.290 nan 0.000 0.587 123 N N 0.202 118.941 118.700 0.066 0.000 2.374 123 N HA 0.382 5.118 4.740 -0.006 0.000 0.284 123 N C 0.869 176.417 175.510 0.064 0.000 1.280 123 N CA -0.085 52.997 53.050 0.054 0.000 0.963 123 N CB 0.432 38.948 38.487 0.048 0.000 1.141 123 N HN 0.386 nan 8.380 nan 0.000 0.565 124 A N -0.141 122.710 122.820 0.052 0.000 1.940 124 A HA -0.116 4.200 4.320 -0.006 0.000 0.219 124 A C 2.324 179.945 177.584 0.062 0.000 1.176 124 A CA 1.973 54.041 52.037 0.052 0.000 0.631 124 A CB -1.366 17.658 19.000 0.039 0.000 0.814 124 A HN 0.811 nan 8.150 nan 0.000 0.446 125 A N -0.241 122.615 122.820 0.059 0.000 1.898 125 A HA 0.190 4.506 4.320 -0.006 0.000 0.216 125 A C 2.492 180.128 177.584 0.087 0.000 1.181 125 A CA 1.993 54.066 52.037 0.059 0.000 0.620 125 A CB -0.949 18.079 19.000 0.047 0.000 0.819 125 A HN 1.042 nan 8.150 nan 0.000 0.442 126 A N -0.192 122.701 122.820 0.123 0.000 1.930 126 A HA -0.124 4.193 4.320 -0.006 0.000 0.217 126 A C 2.096 179.855 177.584 0.292 0.000 1.175 126 A CA 1.731 53.898 52.037 0.216 0.000 0.627 126 A CB -0.376 18.767 19.000 0.240 0.000 0.815 126 A HN 0.542 nan 8.150 nan 0.000 0.443 127 K N -0.622 119.894 120.400 0.194 0.000 2.097 127 K HA -0.158 4.158 4.320 -0.006 0.000 0.205 127 K C 1.773 178.475 176.600 0.171 0.000 1.050 127 K CA 1.544 57.937 56.287 0.178 0.000 0.938 127 K CB -0.191 32.370 32.500 0.102 0.000 0.718 127 K HN 0.581 nan 8.250 nan 0.000 0.442 128 D N 0.452 120.926 120.400 0.122 0.000 2.123 128 D HA -0.092 4.544 4.640 -0.006 0.000 0.200 128 D C 1.783 178.135 176.300 0.087 0.000 0.976 128 D CA 1.142 55.197 54.000 0.092 0.000 0.831 128 D CB 0.106 40.942 40.800 0.060 0.000 0.974 128 D HN 0.184 nan 8.370 nan 0.000 0.469 129 A N -0.431 122.432 122.820 0.072 0.000 1.898 129 A HA -0.100 4.216 4.320 -0.006 0.000 0.216 129 A C 2.048 179.611 177.584 -0.035 0.000 1.181 129 A CA 1.077 53.103 52.037 -0.018 0.000 0.620 129 A CB -1.280 17.671 19.000 -0.083 0.000 0.819 129 A HN 0.499 nan 8.150 nan 0.000 0.442 130 W N -0.409 120.929 121.300 0.063 0.000 2.436 130 W HA 0.047 4.703 4.660 -0.007 0.000 0.284 130 W C 2.704 179.286 176.519 0.104 0.000 1.225 130 W CA 1.070 58.465 57.345 0.083 0.000 1.271 130 W CB 0.040 29.549 29.460 0.083 0.000 1.114 130 W HN 0.390 nan 8.180 nan 0.000 0.559 131 A N 0.248 123.247 122.820 0.299 0.000 1.933 131 A HA -0.081 4.235 4.320 -0.006 0.000 0.218 131 A C 2.018 179.717 177.584 0.191 0.000 1.175 131 A CA 2.092 54.270 52.037 0.234 0.000 0.628 131 A CB -1.193 17.899 19.000 0.154 0.000 0.814 131 A HN 0.187 nan 8.150 nan 0.000 0.444 132 A N -0.078 122.812 122.820 0.115 0.000 1.877 132 A HA 0.170 4.486 4.320 -0.006 0.000 0.216 132 A C 2.513 180.115 177.584 0.031 0.000 1.186 132 A CA 2.085 54.153 52.037 0.051 0.000 0.620 132 A CB -1.021 17.983 19.000 0.007 0.000 0.822 132 A HN 1.020 nan 8.150 nan 0.000 0.443 133 A N -1.616 121.216 122.820 0.020 0.000 1.898 133 A HA -0.099 4.217 4.320 -0.006 0.000 0.216 133 A C 2.162 179.794 177.584 0.080 0.000 1.181 133 A CA 1.663 53.685 52.037 -0.025 0.000 0.620 133 A CB -0.841 18.046 19.000 -0.188 0.000 0.819 133 A HN 0.706 nan 8.150 nan 0.000 0.442 134 Y N 0.752 121.130 120.300 0.130 0.000 2.181 134 Y HA -0.099 4.448 4.550 -0.005 0.000 0.288 134 Y C 2.630 178.566 175.900 0.060 0.000 1.146 134 Y CA 1.091 59.270 58.100 0.133 0.000 1.164 134 Y CB -0.543 38.014 38.460 0.163 0.000 0.982 134 Y HN 0.312 nan 8.280 nan 0.000 0.515 135 A N -0.035 122.788 122.820 0.006 0.000 1.908 135 A HA -0.219 4.097 4.320 -0.006 0.000 0.218 135 A C 1.905 179.394 177.584 -0.159 0.000 1.181 135 A CA 2.186 54.172 52.037 -0.085 0.000 0.627 135 A CB -0.866 18.138 19.000 0.006 0.000 0.818 135 A HN 0.516 nan 8.150 nan 0.000 0.445 136 D N -0.351 119.976 120.400 -0.121 0.000 2.123 136 D HA -0.043 4.593 4.640 -0.006 0.000 0.200 136 D C 1.841 178.040 176.300 -0.168 0.000 0.976 136 D CA 0.965 54.889 54.000 -0.127 0.000 0.831 136 D CB -0.221 40.523 40.800 -0.092 0.000 0.974 136 D HN 0.504 nan 8.370 nan 0.000 0.469 137 I N 0.693 121.152 120.570 -0.184 0.000 2.202 137 I HA -0.244 3.923 4.170 -0.006 0.000 0.242 137 I C 2.385 178.334 176.117 -0.281 0.000 1.091 137 I CA 1.197 62.388 61.300 -0.181 0.000 1.368 137 I CB -0.248 37.689 38.000 -0.105 0.000 1.058 137 I HN 0.017 nan 8.210 nan 0.000 0.410 138 S N 0.793 116.207 115.700 -0.477 0.000 2.383 138 S HA -0.078 4.388 4.470 -0.006 0.000 0.227 138 S C 2.188 176.468 174.600 -0.532 0.000 1.026 138 S CA 0.927 58.778 58.200 -0.581 0.000 0.981 138 S CB -1.257 61.463 63.200 -0.800 0.000 0.818 138 S HN 0.472 nan 8.310 nan 0.000 0.472 139 G N 1.645 110.218 108.800 -0.379 0.000 2.440 139 G HA2 0.021 3.977 3.960 -0.006 0.000 0.218 139 G HA3 0.021 3.977 3.960 -0.006 0.000 0.218 139 G C 1.654 176.402 174.900 -0.254 0.000 1.154 139 G CA 0.896 45.825 45.100 -0.286 0.000 0.767 139 G HN 0.784 nan 8.290 nan 0.000 0.552 140 A N 0.275 122.962 122.820 -0.223 0.000 1.929 140 A HA 0.185 4.501 4.320 -0.006 0.000 0.216 140 A C 2.362 179.827 177.584 -0.199 0.000 1.176 140 A CA 1.294 53.227 52.037 -0.174 0.000 0.628 140 A CB -0.394 18.527 19.000 -0.132 0.000 0.816 140 A HN 0.385 nan 8.150 nan 0.000 0.444 141 L N -0.341 120.725 121.223 -0.261 0.000 2.017 141 L HA -0.164 4.173 4.340 -0.006 0.000 0.208 141 L C 2.390 179.056 176.870 -0.340 0.000 1.073 141 L CA 1.608 56.275 54.840 -0.288 0.000 0.745 141 L CB -0.272 41.578 42.059 -0.349 0.000 0.894 141 L HN 0.422 nan 8.230 nan 0.000 0.432 142 I N -0.778 119.505 120.570 -0.479 0.000 2.208 142 I HA -0.347 3.819 4.170 -0.006 0.000 0.245 142 I C 2.528 178.510 176.117 -0.225 0.000 1.097 142 I CA 1.432 62.489 61.300 -0.404 0.000 1.363 142 I CB -0.282 37.445 38.000 -0.455 0.000 1.051 142 I HN 0.247 nan 8.210 nan 0.000 0.413 143 S N 0.577 116.161 115.700 -0.194 0.000 2.368 143 S HA -0.143 4.323 4.470 -0.006 0.000 0.225 143 S C 2.104 176.640 174.600 -0.107 0.000 1.030 143 S CA 1.428 59.549 58.200 -0.131 0.000 0.999 143 S CB -0.695 62.436 63.200 -0.115 0.000 0.844 143 S HN 0.664 nan 8.310 nan 0.000 0.459 144 G N 1.522 110.255 108.800 -0.112 0.000 2.402 144 G HA2 -0.151 3.805 3.960 -0.006 0.000 0.216 144 G HA3 -0.151 3.805 3.960 -0.006 0.000 0.216 144 G C 1.389 176.244 174.900 -0.073 0.000 1.162 144 G CA 0.840 45.890 45.100 -0.082 0.000 0.777 144 G HN 0.438 nan 8.290 nan 0.000 0.539 145 L N 0.260 121.431 121.223 -0.086 0.000 2.083 145 L HA 0.011 4.347 4.340 -0.006 0.000 0.209 145 L C 2.442 179.280 176.870 -0.054 0.000 1.083 145 L CA 1.821 56.628 54.840 -0.055 0.000 0.752 145 L CB -0.312 41.722 42.059 -0.042 0.000 0.899 145 L HN 0.297 nan 8.230 nan 0.000 0.433 146 Q N -0.474 119.286 119.800 -0.068 0.000 2.360 146 Q HA 0.118 4.454 4.340 -0.006 0.000 0.202 146 Q C 0.885 176.854 176.000 -0.051 0.000 0.915 146 Q CA 0.346 56.115 55.803 -0.057 0.000 0.943 146 Q CB 0.060 28.759 28.738 -0.064 0.000 1.064 146 Q HN 0.687 nan 8.270 nan 0.000 0.511 147 S N 0.000 115.668 115.700 -0.053 0.000 2.498 147 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 147 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 147 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517