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 1gh0_1_M DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAVS VADSQGRFLS STEIQVAFGR FRQAKAGLEA AKALTSKADS DATA SEQUENCE LISGAAQAVY NKFPYTTQMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEINR TFELSPSWYI EALKYIKANH GLSGDAAVEA DATA SEQUENCE NSYLDYAINA LS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.240 176.300 -0.099 0.000 1.140 1 M CA 0.000 55.229 55.300 -0.119 0.000 0.988 1 M CB 0.000 32.488 32.600 -0.186 0.000 1.302 2 K N 2.202 122.544 120.400 -0.096 0.000 2.419 2 K HA 0.369 4.689 4.320 0.000 0.000 0.282 2 K C -0.687 175.861 176.600 -0.087 0.000 1.056 2 K CA 0.996 57.235 56.287 -0.080 0.000 1.035 2 K CB 0.335 32.793 32.500 -0.070 0.000 0.921 2 K HN 0.799 nan 8.250 nan 0.000 0.472 3 T N 1.691 116.198 114.554 -0.077 0.000 2.853 3 T HA 0.349 4.699 4.350 0.000 0.000 0.311 3 T C -2.399 172.254 174.700 -0.078 0.000 1.307 3 T CA -1.661 60.391 62.100 -0.079 0.000 1.019 3 T CB 1.652 70.467 68.868 -0.088 0.000 1.264 3 T HN 0.260 nan 8.240 nan 0.000 0.497 4 P HA 0.004 nan 4.420 nan 0.000 0.215 4 P C 1.819 179.058 177.300 -0.102 0.000 1.153 4 P CA 0.954 63.998 63.100 -0.094 0.000 0.853 4 P CB -0.013 31.617 31.700 -0.117 0.000 0.788 5 L N -0.940 120.209 121.223 -0.124 0.000 2.027 5 L HA -0.139 4.201 4.340 0.000 0.000 0.206 5 L C 2.601 179.429 176.870 -0.070 0.000 1.074 5 L CA 2.484 57.260 54.840 -0.105 0.000 0.745 5 L CB -1.966 40.026 42.059 -0.111 0.000 0.898 5 L HN 0.159 nan 8.230 nan 0.000 0.433 6 T N -3.628 110.886 114.554 -0.066 0.000 2.904 6 T HA -0.115 4.235 4.350 0.000 0.000 0.267 6 T C 1.691 176.361 174.700 -0.051 0.000 1.059 6 T CA 0.694 62.762 62.100 -0.055 0.000 1.137 6 T CB -0.142 68.692 68.868 -0.056 0.000 0.879 6 T HN 0.217 nan 8.240 nan 0.000 0.467 7 E N 1.663 121.831 120.200 -0.054 0.000 2.072 7 E HA 0.003 4.353 4.350 0.000 0.000 0.191 7 E C 2.675 179.251 176.600 -0.041 0.000 0.985 7 E CA 1.281 57.653 56.400 -0.045 0.000 0.801 7 E CB -0.633 29.040 29.700 -0.045 0.000 0.750 7 E HN 0.692 nan 8.360 nan 0.000 0.452 8 A N 1.107 123.900 122.820 -0.046 0.000 1.883 8 A HA -0.148 4.172 4.320 0.000 0.000 0.217 8 A C 2.604 180.166 177.584 -0.037 0.000 1.186 8 A CA 1.504 53.517 52.037 -0.041 0.000 0.624 8 A CB -0.743 18.227 19.000 -0.048 0.000 0.822 8 A HN 0.135 nan 8.150 nan 0.000 0.444 9 V N -0.288 119.602 119.914 -0.040 0.000 2.427 9 V HA -0.192 3.928 4.120 0.000 0.000 0.248 9 V C 2.778 178.847 176.094 -0.042 0.000 1.051 9 V CA 2.212 64.488 62.300 -0.040 0.000 1.048 9 V CB -0.574 31.225 31.823 -0.040 0.000 0.666 9 V HN 0.564 nan 8.190 nan 0.000 0.456 10 S N -0.590 115.086 115.700 -0.039 0.000 2.368 10 S HA -0.170 4.300 4.470 0.000 0.000 0.224 10 S C 1.974 176.555 174.600 -0.033 0.000 1.029 10 S CA 1.574 59.752 58.200 -0.037 0.000 0.988 10 S CB -0.104 63.075 63.200 -0.035 0.000 0.838 10 S HN 0.424 nan 8.310 nan 0.000 0.462 11 V N 1.693 121.590 119.914 -0.029 0.000 2.379 11 V HA -0.049 4.071 4.120 0.000 0.000 0.245 11 V C 2.307 178.387 176.094 -0.024 0.000 1.044 11 V CA 1.708 63.994 62.300 -0.023 0.000 1.036 11 V CB -0.884 30.928 31.823 -0.019 0.000 0.664 11 V HN 0.449 nan 8.190 nan 0.000 0.453 12 A N -0.156 122.647 122.820 -0.027 0.000 1.883 12 A HA -0.296 4.024 4.320 0.000 0.000 0.217 12 A C 2.051 179.608 177.584 -0.045 0.000 1.186 12 A CA 2.333 54.353 52.037 -0.028 0.000 0.624 12 A CB -1.031 17.951 19.000 -0.030 0.000 0.822 12 A HN 0.665 nan 8.150 nan 0.000 0.444 13 D N -0.071 120.297 120.400 -0.055 0.000 2.117 13 D HA -0.152 4.488 4.640 0.000 0.000 0.197 13 D C 2.318 178.589 176.300 -0.049 0.000 0.987 13 D CA 2.047 56.008 54.000 -0.065 0.000 0.829 13 D CB -0.161 40.603 40.800 -0.061 0.000 0.961 13 D HN 0.484 nan 8.370 nan 0.000 0.460 14 S N -0.939 114.739 115.700 -0.037 0.000 2.447 14 S HA -0.144 4.326 4.470 0.000 0.000 0.233 14 S C 1.792 176.378 174.600 -0.023 0.000 1.006 14 S CA 0.776 58.959 58.200 -0.028 0.000 0.957 14 S CB -0.315 62.871 63.200 -0.023 0.000 0.773 14 S HN 0.329 nan 8.310 nan 0.000 0.507 15 Q N 0.274 120.060 119.800 -0.023 0.000 2.319 15 Q HA 0.338 4.678 4.340 0.000 0.000 0.202 15 Q C 1.202 177.192 176.000 -0.017 0.000 0.896 15 Q CA 0.248 56.042 55.803 -0.014 0.000 0.942 15 Q CB 0.203 28.937 28.738 -0.007 0.000 1.083 15 Q HN 0.754 nan 8.270 nan 0.000 0.510 16 G N 1.752 110.532 108.800 -0.035 0.000 2.198 16 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 16 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 16 G C -0.200 174.673 174.900 -0.046 0.000 1.025 16 G CA 0.284 45.355 45.100 -0.048 0.000 0.769 16 G HN 0.213 nan 8.290 nan 0.000 0.507 17 R N -1.356 119.123 120.500 -0.036 0.000 2.720 17 R HA 0.700 5.040 4.340 0.000 0.000 0.272 17 R C -0.039 176.249 176.300 -0.021 0.000 0.991 17 R CA -0.942 55.169 56.100 0.018 0.000 1.010 17 R CB 0.932 31.263 30.300 0.050 0.000 1.141 17 R HN 0.055 nan 8.270 nan 0.000 0.494 18 F N 0.929 120.872 119.950 -0.011 0.000 2.403 18 F HA 0.184 4.711 4.527 0.000 0.000 0.320 18 F C 0.827 176.617 175.800 -0.016 0.000 1.176 18 F CA -0.256 57.736 58.000 -0.013 0.000 1.206 18 F CB 0.529 39.523 39.000 -0.011 0.000 1.235 18 F HN 0.124 nan 8.300 nan 0.000 0.565 19 L N 1.846 123.173 121.223 0.173 0.000 2.426 19 L HA 0.238 4.578 4.340 0.000 0.000 0.271 19 L C 0.382 177.300 176.870 0.081 0.000 1.169 19 L CA -0.080 54.808 54.840 0.081 0.000 0.836 19 L CB 0.485 42.571 42.059 0.044 0.000 1.112 19 L HN 0.750 nan 8.230 nan 0.000 0.465 20 S N -0.511 115.213 115.700 0.039 0.000 2.823 20 S HA 0.295 4.765 4.470 0.000 0.000 0.316 20 S C 0.950 175.549 174.600 -0.003 0.000 1.116 20 S CA -0.055 58.159 58.200 0.023 0.000 0.911 20 S CB 1.264 64.480 63.200 0.026 0.000 1.276 20 S HN 0.644 nan 8.310 nan 0.000 0.565 21 S N 0.193 115.893 115.700 -0.001 0.000 2.419 21 S HA -0.127 4.343 4.470 0.000 0.000 0.235 21 S C 1.625 176.218 174.600 -0.012 0.000 1.019 21 S CA 1.832 60.027 58.200 -0.007 0.000 0.982 21 S CB -1.628 61.583 63.200 0.017 0.000 0.789 21 S HN 0.747 nan 8.310 nan 0.000 0.490 22 T N 2.290 116.843 114.554 -0.003 0.000 2.684 22 T HA -0.071 4.279 4.350 0.000 0.000 0.267 22 T C 1.666 176.353 174.700 -0.021 0.000 1.036 22 T CA 1.932 64.030 62.100 -0.002 0.000 1.148 22 T CB -0.494 68.375 68.868 0.002 0.000 0.863 22 T HN 0.553 nan 8.240 nan 0.000 0.436 23 E N 0.530 120.711 120.200 -0.031 0.000 2.208 23 E HA 0.097 4.447 4.350 0.000 0.000 0.193 23 E C 1.996 178.540 176.600 -0.094 0.000 0.988 23 E CA 0.404 56.775 56.400 -0.048 0.000 0.828 23 E CB -0.306 29.373 29.700 -0.034 0.000 0.763 23 E HN 0.496 nan 8.360 nan 0.000 0.478 24 I N 0.492 120.983 120.570 -0.131 0.000 2.353 24 I HA -0.261 3.909 4.170 0.000 0.000 0.248 24 I C 2.070 177.943 176.117 -0.407 0.000 1.119 24 I CA 1.038 62.163 61.300 -0.291 0.000 1.417 24 I CB -0.097 37.721 38.000 -0.303 0.000 1.078 24 I HN 0.120 nan 8.210 nan 0.000 0.421 25 Q N -0.092 119.614 119.800 -0.158 0.000 2.167 25 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 25 Q C 2.375 178.397 176.000 0.036 0.000 0.970 25 Q CA 1.098 56.923 55.803 0.036 0.000 0.855 25 Q CB 0.060 28.857 28.738 0.098 0.000 0.911 25 Q HN 0.357 nan 8.270 nan 0.000 0.438 26 V N 0.702 120.597 119.914 -0.032 0.000 2.295 26 V HA -0.278 3.842 4.120 0.000 0.000 0.246 26 V C 2.202 178.260 176.094 -0.061 0.000 1.049 26 V CA 1.901 64.180 62.300 -0.035 0.000 1.024 26 V CB -0.814 30.976 31.823 -0.054 0.000 0.648 26 V HN 0.406 nan 8.190 nan 0.000 0.447 27 A N -0.711 122.046 122.820 -0.104 0.000 1.969 27 A HA -0.163 4.157 4.320 0.000 0.000 0.218 27 A C 2.035 179.663 177.584 0.073 0.000 1.169 27 A CA 1.536 53.502 52.037 -0.118 0.000 0.635 27 A CB -0.620 18.356 19.000 -0.040 0.000 0.810 27 A HN 0.441 nan 8.150 nan 0.000 0.445 28 F N 0.471 120.481 119.950 0.101 0.000 2.102 28 F HA -0.047 4.480 4.527 0.000 0.000 0.298 28 F C 2.643 178.488 175.800 0.075 0.000 1.105 28 F CA 0.692 58.771 58.000 0.131 0.000 1.239 28 F CB -1.283 37.767 39.000 0.083 0.000 0.991 28 F HN 0.268 nan 8.300 nan 0.000 0.474 29 G N -0.736 108.191 108.800 0.213 0.000 2.418 29 G HA2 -0.308 3.652 3.960 0.000 0.000 0.217 29 G HA3 -0.308 3.652 3.960 0.000 0.000 0.217 29 G C 1.777 176.696 174.900 0.033 0.000 1.158 29 G CA 0.976 46.135 45.100 0.099 0.000 0.771 29 G HN 0.241 nan 8.290 nan 0.000 0.545 30 R N 0.043 120.505 120.500 -0.064 0.000 2.073 30 R HA 0.012 4.352 4.340 0.000 0.000 0.234 30 R C 2.112 178.307 176.300 -0.174 0.000 1.134 30 R CA 1.366 57.347 56.100 -0.199 0.000 0.952 30 R CB -0.884 29.163 30.300 -0.422 0.000 0.850 30 R HN 0.309 nan 8.270 nan 0.000 0.433 31 F N 1.030 121.028 119.950 0.080 0.000 2.325 31 F HA 0.097 4.624 4.527 0.000 0.000 0.299 31 F C 2.483 178.322 175.800 0.065 0.000 1.090 31 F CA 1.133 59.178 58.000 0.076 0.000 1.392 31 F CB -0.513 38.549 39.000 0.104 0.000 1.053 31 F HN 0.087 nan 8.300 nan 0.000 0.521 32 R N 0.749 121.380 120.500 0.219 0.000 2.062 32 R HA -0.178 4.162 4.340 0.000 0.000 0.229 32 R C 2.033 178.385 176.300 0.087 0.000 1.128 32 R CA 1.634 57.811 56.100 0.128 0.000 0.960 32 R CB -0.586 29.768 30.300 0.090 0.000 0.855 32 R HN 0.239 nan 8.270 nan 0.000 0.432 33 Q N 0.370 120.209 119.800 0.065 0.000 2.297 33 Q HA 0.059 4.399 4.340 0.000 0.000 0.204 33 Q C 1.764 177.796 176.000 0.055 0.000 0.962 33 Q CA 1.450 57.279 55.803 0.043 0.000 0.879 33 Q CB -0.169 28.582 28.738 0.022 0.000 0.947 33 Q HN 0.449 nan 8.270 nan 0.000 0.462 34 A N 0.661 123.527 122.820 0.076 0.000 1.978 34 A HA -0.258 4.062 4.320 0.000 0.000 0.220 34 A C 1.852 179.484 177.584 0.081 0.000 1.170 34 A CA 1.706 53.796 52.037 0.088 0.000 0.636 34 A CB -0.418 18.673 19.000 0.152 0.000 0.810 34 A HN 0.399 nan 8.150 nan 0.000 0.448 35 K N -0.384 120.063 120.400 0.078 0.000 2.063 35 K HA -0.141 4.179 4.320 0.000 0.000 0.208 35 K C 2.297 178.924 176.600 0.044 0.000 1.048 35 K CA 1.351 57.673 56.287 0.058 0.000 0.928 35 K CB -0.346 32.184 32.500 0.049 0.000 0.713 35 K HN 0.468 nan 8.250 nan 0.000 0.442 36 A N 1.100 123.945 122.820 0.040 0.000 1.929 36 A HA -0.021 4.299 4.320 0.000 0.000 0.216 36 A C 2.438 180.043 177.584 0.035 0.000 1.176 36 A CA 1.631 53.686 52.037 0.030 0.000 0.628 36 A CB -0.957 18.056 19.000 0.022 0.000 0.816 36 A HN 0.416 nan 8.150 nan 0.000 0.444 37 G N -0.152 108.679 108.800 0.052 0.000 2.408 37 G HA2 -0.128 3.832 3.960 0.000 0.000 0.217 37 G HA3 -0.128 3.832 3.960 0.000 0.000 0.217 37 G C 1.521 176.452 174.900 0.052 0.000 1.150 37 G CA 0.986 46.125 45.100 0.066 0.000 0.776 37 G HN 0.419 nan 8.290 nan 0.000 0.542 38 L N -0.141 121.112 121.223 0.050 0.000 2.156 38 L HA 0.026 4.366 4.340 0.000 0.000 0.208 38 L C 2.741 179.633 176.870 0.036 0.000 1.095 38 L CA 0.924 55.791 54.840 0.046 0.000 0.770 38 L CB -0.239 41.850 42.059 0.050 0.000 0.914 38 L HN 0.287 nan 8.230 nan 0.000 0.439 39 E N 0.419 120.637 120.200 0.030 0.000 2.047 39 E HA -0.212 4.138 4.350 0.000 0.000 0.191 39 E C 2.244 178.852 176.600 0.013 0.000 0.987 39 E CA 1.151 57.564 56.400 0.021 0.000 0.799 39 E CB 0.069 29.780 29.700 0.018 0.000 0.752 39 E HN 0.441 nan 8.360 nan 0.000 0.449 40 A N 1.405 124.229 122.820 0.006 0.000 1.877 40 A HA -0.140 4.180 4.320 0.000 0.000 0.216 40 A C 2.396 179.981 177.584 0.001 0.000 1.186 40 A CA 2.004 54.031 52.037 -0.016 0.000 0.620 40 A CB -0.776 18.208 19.000 -0.026 0.000 0.822 40 A HN 0.378 nan 8.150 nan 0.000 0.443 41 A N -0.347 122.485 122.820 0.021 0.000 1.940 41 A HA -0.195 4.125 4.320 0.000 0.000 0.219 41 A C 2.115 179.717 177.584 0.030 0.000 1.176 41 A CA 2.220 54.275 52.037 0.029 0.000 0.631 41 A CB -0.437 18.589 19.000 0.043 0.000 0.814 41 A HN 0.568 nan 8.150 nan 0.000 0.446 42 K N -0.399 120.019 120.400 0.029 0.000 2.057 42 K HA 0.010 4.330 4.320 0.000 0.000 0.206 42 K C 2.128 178.743 176.600 0.026 0.000 1.050 42 K CA 1.214 57.519 56.287 0.029 0.000 0.935 42 K CB -0.339 32.177 32.500 0.028 0.000 0.715 42 K HN 0.348 nan 8.250 nan 0.000 0.439 43 A N 1.126 123.959 122.820 0.020 0.000 1.858 43 A HA -0.124 4.196 4.320 0.000 0.000 0.216 43 A C 2.122 179.722 177.584 0.028 0.000 1.190 43 A CA 1.421 53.471 52.037 0.022 0.000 0.617 43 A CB -0.768 18.240 19.000 0.014 0.000 0.827 43 A HN 0.308 nan 8.150 nan 0.000 0.443 44 L N -0.607 120.630 121.223 0.024 0.000 2.042 44 L HA -0.185 4.155 4.340 0.000 0.000 0.210 44 L C 2.737 179.629 176.870 0.037 0.000 1.076 44 L CA 1.889 56.751 54.840 0.035 0.000 0.749 44 L CB -1.094 40.982 42.059 0.029 0.000 0.893 44 L HN 0.359 nan 8.230 nan 0.000 0.432 45 T N -1.203 113.369 114.554 0.031 0.000 2.881 45 T HA -0.180 4.170 4.350 0.000 0.000 0.270 45 T C 2.118 176.837 174.700 0.033 0.000 1.068 45 T CA 1.534 63.653 62.100 0.032 0.000 1.131 45 T CB -0.131 68.757 68.868 0.035 0.000 0.871 45 T HN 0.446 nan 8.240 nan 0.000 0.479 46 S N 1.384 117.104 115.700 0.033 0.000 2.371 46 S HA -0.025 4.445 4.470 0.000 0.000 0.224 46 S C 1.632 176.253 174.600 0.034 0.000 1.029 46 S CA 0.676 58.895 58.200 0.031 0.000 0.978 46 S CB -0.125 63.092 63.200 0.029 0.000 0.833 46 S HN 0.491 nan 8.310 nan 0.000 0.466 47 K N 1.132 121.556 120.400 0.040 0.000 2.410 47 K HA 0.439 4.759 4.320 0.000 0.000 0.200 47 K C 1.849 178.481 176.600 0.053 0.000 1.023 47 K CA 0.334 56.649 56.287 0.046 0.000 1.149 47 K CB 0.099 32.630 32.500 0.051 0.000 0.859 47 K HN 0.410 nan 8.250 nan 0.000 0.514 48 A N 2.401 125.250 122.820 0.048 0.000 1.881 48 A HA -0.291 4.029 4.320 0.000 0.000 0.219 48 A C 1.568 179.181 177.584 0.049 0.000 1.215 48 A CA 2.197 54.264 52.037 0.049 0.000 0.648 48 A CB -0.445 18.578 19.000 0.039 0.000 0.832 48 A HN 0.240 nan 8.150 nan 0.000 0.455 49 D N -0.602 119.821 120.400 0.038 0.000 2.104 49 D HA -0.139 4.501 4.640 0.000 0.000 0.194 49 D C 2.324 178.645 176.300 0.036 0.000 0.994 49 D CA 1.818 55.837 54.000 0.031 0.000 0.830 49 D CB -0.589 40.225 40.800 0.024 0.000 0.959 49 D HN 0.519 nan 8.370 nan 0.000 0.452 50 S N -0.240 115.488 115.700 0.046 0.000 2.399 50 S HA -0.079 4.391 4.470 0.000 0.000 0.231 50 S C 2.104 176.765 174.600 0.101 0.000 1.022 50 S CA 0.489 58.724 58.200 0.059 0.000 0.983 50 S CB -0.223 63.012 63.200 0.059 0.000 0.803 50 S HN 0.194 nan 8.310 nan 0.000 0.480 51 L N 0.466 121.757 121.223 0.113 0.000 2.072 51 L HA 0.072 4.412 4.340 0.000 0.000 0.205 51 L C 2.487 179.450 176.870 0.154 0.000 1.079 51 L CA 1.113 56.063 54.840 0.184 0.000 0.752 51 L CB -0.413 41.729 42.059 0.139 0.000 0.906 51 L HN 0.339 nan 8.230 nan 0.000 0.436 52 I N -0.893 119.721 120.570 0.073 0.000 2.179 52 I HA -0.287 3.883 4.170 0.000 0.000 0.242 52 I C 2.597 178.684 176.117 -0.050 0.000 1.088 52 I CA 1.218 62.529 61.300 0.020 0.000 1.357 52 I CB -0.246 37.762 38.000 0.013 0.000 1.051 52 I HN 0.165 nan 8.210 nan 0.000 0.409 53 S N 0.724 116.400 115.700 -0.039 0.000 2.356 53 S HA -0.125 4.345 4.470 0.000 0.000 0.223 53 S C 2.128 176.627 174.600 -0.170 0.000 1.032 53 S CA 1.410 59.562 58.200 -0.081 0.000 1.005 53 S CB -0.784 62.395 63.200 -0.034 0.000 0.867 53 S HN 0.641 nan 8.310 nan 0.000 0.449 54 G N 1.120 109.837 108.800 -0.138 0.000 2.422 54 G HA2 -0.031 3.929 3.960 0.000 0.000 0.218 54 G HA3 -0.031 3.929 3.960 0.000 0.000 0.218 54 G C 1.490 175.716 174.900 -1.123 0.000 1.146 54 G CA 0.910 45.777 45.100 -0.389 0.000 0.769 54 G HN 0.576 nan 8.290 nan 0.000 0.547 55 A N 0.989 123.383 122.820 -0.709 0.000 1.898 55 A HA 0.444 4.764 4.320 0.000 0.000 0.214 55 A C 2.786 180.063 177.584 -0.511 0.000 1.183 55 A CA 1.829 53.511 52.037 -0.593 0.000 0.622 55 A CB -0.667 18.314 19.000 -0.032 0.000 0.824 55 A HN 0.676 nan 8.150 nan 0.000 0.444 56 A N -0.856 121.683 122.820 -0.468 0.000 1.902 56 A HA -0.206 4.114 4.320 0.000 0.000 0.217 56 A C 2.144 179.130 177.584 -0.997 0.000 1.181 56 A CA 2.106 53.727 52.037 -0.695 0.000 0.623 56 A CB -0.493 18.196 19.000 -0.519 0.000 0.818 56 A HN 0.493 nan 8.150 nan 0.000 0.443 57 Q N -0.387 119.060 119.800 -0.589 0.000 2.119 57 Q HA 0.043 4.383 4.340 0.000 0.000 0.201 57 Q C 2.049 177.842 176.000 -0.346 0.000 0.972 57 Q CA 1.752 57.348 55.803 -0.344 0.000 0.847 57 Q CB -0.582 28.034 28.738 -0.203 0.000 0.903 57 Q HN 0.579 nan 8.270 nan 0.000 0.433 58 A N -0.267 122.266 122.820 -0.478 0.000 1.933 58 A HA -0.134 4.186 4.320 0.000 0.000 0.218 58 A C 2.129 179.547 177.584 -0.277 0.000 1.175 58 A CA 1.786 53.599 52.037 -0.372 0.000 0.628 58 A CB -1.001 17.712 19.000 -0.477 0.000 0.814 58 A HN 0.432 nan 8.150 nan 0.000 0.444 59 V N -3.563 116.155 119.914 -0.328 0.000 2.591 59 V HA -0.113 4.007 4.120 0.000 0.000 0.249 59 V C 2.152 178.174 176.094 -0.120 0.000 1.053 59 V CA 1.465 63.648 62.300 -0.196 0.000 1.068 59 V CB -1.162 30.554 31.823 -0.178 0.000 0.689 59 V HN 0.480 nan 8.190 nan 0.000 0.462 60 Y N 1.870 122.042 120.300 -0.214 0.000 2.352 60 Y HA 0.036 4.586 4.550 0.000 0.000 0.292 60 Y C 2.478 178.256 175.900 -0.203 0.000 1.136 60 Y CA 1.237 59.201 58.100 -0.226 0.000 1.227 60 Y CB -1.080 37.258 38.460 -0.204 0.000 0.991 60 Y HN 0.384 nan 8.280 nan 0.000 0.545 61 N N -0.107 118.563 118.700 -0.050 0.000 2.300 61 N HA -0.088 4.652 4.740 0.000 0.000 0.179 61 N C 1.831 177.244 175.510 -0.161 0.000 1.016 61 N CA 0.902 53.895 53.050 -0.094 0.000 0.876 61 N CB -0.142 38.284 38.487 -0.102 0.000 0.979 61 N HN 0.348 nan 8.380 nan 0.000 0.432 62 K N -0.553 119.678 120.400 -0.282 0.000 2.186 62 K HA 0.081 4.401 4.320 0.000 0.000 0.202 62 K C -0.514 175.721 176.600 -0.608 0.000 1.052 62 K CA 0.700 56.675 56.287 -0.519 0.000 0.965 62 K CB 0.198 32.209 32.500 -0.815 0.000 0.746 62 K HN -0.053 nan 8.250 nan 0.000 0.457 63 F N 1.420 121.306 119.950 -0.107 0.000 2.531 63 F HA 0.335 4.862 4.527 0.000 0.000 0.333 63 F C -2.010 173.548 175.800 -0.403 0.000 1.292 63 F CA -2.687 55.172 58.000 -0.235 0.000 1.184 63 F CB 1.516 40.263 39.000 -0.421 0.000 1.426 63 F HN -0.037 nan 8.300 nan 0.000 0.559 64 P HA -0.258 nan 4.420 nan 0.000 0.217 64 P C 1.599 178.812 177.300 -0.144 0.000 1.148 64 P CA 1.651 64.693 63.100 -0.097 0.000 0.828 64 P CB -0.246 31.439 31.700 -0.025 0.000 0.783 65 Y N 0.569 120.838 120.300 -0.051 0.000 2.384 65 Y HA -0.142 4.408 4.550 0.000 0.000 0.289 65 Y C 2.140 177.875 175.900 -0.275 0.000 1.152 65 Y CA 1.537 59.554 58.100 -0.139 0.000 1.258 65 Y CB -2.488 35.916 38.460 -0.094 0.000 0.979 65 Y HN -0.005 nan 8.280 nan 0.000 0.549 66 T N -2.509 111.572 114.554 -0.790 0.000 3.007 66 T HA -0.148 4.202 4.350 0.000 0.000 0.270 66 T C 1.511 175.953 174.700 -0.430 0.000 1.107 66 T CA 1.393 63.100 62.100 -0.654 0.000 1.118 66 T CB -0.981 67.380 68.868 -0.845 0.000 0.889 66 T HN 0.647 nan 8.240 nan 0.000 0.506 67 T N -1.493 112.821 114.554 -0.400 0.000 3.037 67 T HA 0.205 4.555 4.350 0.000 0.000 0.251 67 T C 1.823 176.375 174.700 -0.247 0.000 1.079 67 T CA -0.044 61.827 62.100 -0.381 0.000 1.067 67 T CB -0.017 68.595 68.868 -0.426 0.000 0.948 67 T HN 0.530 nan 8.240 nan 0.000 0.496 68 Q N 0.513 120.188 119.800 -0.209 0.000 2.274 68 Q HA 0.390 4.730 4.340 0.000 0.000 0.198 68 Q C 0.731 176.644 176.000 -0.146 0.000 0.955 68 Q CA 0.099 55.816 55.803 -0.144 0.000 0.859 68 Q CB -0.092 28.587 28.738 -0.098 0.000 0.956 68 Q HN 0.407 nan 8.270 nan 0.000 0.516 69 M N 2.106 121.571 119.600 -0.225 0.000 2.245 69 M HA -0.035 4.445 4.480 0.000 0.000 0.335 69 M C 0.114 176.347 176.300 -0.111 0.000 1.155 69 M CA 0.536 55.680 55.300 -0.260 0.000 1.055 69 M CB 0.297 32.526 32.600 -0.618 0.000 1.670 69 M HN 0.162 nan 8.290 nan 0.000 0.447 70 Q N 1.432 121.242 119.800 0.017 0.000 2.260 70 Q HA 0.683 5.023 4.340 0.000 0.000 0.242 70 Q C 0.115 176.276 176.000 0.267 0.000 0.932 70 Q CA 0.054 55.924 55.803 0.111 0.000 0.891 70 Q CB 1.855 30.633 28.738 0.067 0.000 1.222 70 Q HN 0.951 nan 8.270 nan 0.000 0.453 71 G N 1.642 110.583 108.800 0.235 0.000 2.326 71 G HA2 0.012 3.972 3.960 0.000 0.000 0.478 71 G HA3 0.012 3.972 3.960 0.000 0.000 0.478 71 G C -2.558 172.431 174.900 0.148 0.000 1.551 71 G CA -0.911 44.322 45.100 0.221 0.000 0.946 71 G HN 0.333 nan 8.290 nan 0.000 0.671 72 P HA -0.033 nan 4.420 nan 0.000 0.220 72 P C 1.583 178.905 177.300 0.037 0.000 1.148 72 P CA 1.355 64.495 63.100 0.066 0.000 0.803 72 P CB 0.086 31.834 31.700 0.081 0.000 0.782 73 N N -1.800 116.870 118.700 -0.051 0.000 2.467 73 N HA -0.094 4.646 4.740 0.000 0.000 0.184 73 N C 0.054 175.461 175.510 -0.171 0.000 1.106 73 N CA 0.517 53.508 53.050 -0.098 0.000 0.892 73 N CB -0.649 37.731 38.487 -0.178 0.000 0.969 73 N HN 0.163 nan 8.380 nan 0.000 0.454 74 Y N 0.054 120.415 120.300 0.102 0.000 2.568 74 Y HA 0.626 5.176 4.550 -0.000 0.000 0.327 74 Y C 0.744 176.595 175.900 -0.081 0.000 1.163 74 Y CA -1.586 56.498 58.100 -0.025 0.000 1.219 74 Y CB 1.269 39.719 38.460 -0.016 0.000 1.308 74 Y HN 0.028 nan 8.280 nan 0.000 0.503 75 A N 0.311 123.139 122.820 0.014 0.000 2.842 75 A HA 0.551 4.871 4.320 0.000 0.000 0.298 75 A C 1.304 178.773 177.584 -0.192 0.000 1.293 75 A CA 0.284 52.257 52.037 -0.106 0.000 0.959 75 A CB -1.046 17.857 19.000 -0.162 0.000 1.119 75 A HN 0.774 nan 8.150 nan 0.000 0.564 76 A N 0.296 123.057 122.820 -0.099 0.000 2.168 76 A HA 0.195 4.515 4.320 0.000 0.000 0.215 76 A C 0.906 178.428 177.584 -0.103 0.000 1.152 76 A CA 1.173 53.136 52.037 -0.124 0.000 0.716 76 A CB -0.243 18.716 19.000 -0.068 0.000 0.794 76 A HN 0.649 nan 8.150 nan 0.000 0.465 77 D N -3.400 116.954 120.400 -0.076 0.000 2.687 77 D HA 0.316 4.956 4.640 0.000 0.000 0.264 77 D C 0.642 176.906 176.300 -0.060 0.000 1.091 77 D CA -0.561 53.404 54.000 -0.058 0.000 1.123 77 D CB 0.245 41.030 40.800 -0.025 0.000 1.407 77 D HN -0.137 nan 8.370 nan 0.000 0.591 78 Q N -0.291 119.484 119.800 -0.041 0.000 2.046 78 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 78 Q C 2.246 178.235 176.000 -0.019 0.000 0.975 78 Q CA 2.633 58.417 55.803 -0.032 0.000 0.836 78 Q CB -0.225 28.499 28.738 -0.023 0.000 0.896 78 Q HN 0.588 nan 8.270 nan 0.000 0.428 79 R N -1.297 119.195 120.500 -0.012 0.000 2.127 79 R HA -0.023 4.317 4.340 0.000 0.000 0.238 79 R C 2.061 178.359 176.300 -0.002 0.000 1.134 79 R CA 1.784 57.881 56.100 -0.005 0.000 0.975 79 R CB -1.094 29.206 30.300 0.001 0.000 0.865 79 R HN 0.249 nan 8.270 nan 0.000 0.447 80 G N 0.425 109.223 108.800 -0.003 0.000 2.464 80 G HA2 -0.162 3.798 3.960 0.000 0.000 0.217 80 G HA3 -0.162 3.798 3.960 0.000 0.000 0.217 80 G C 1.325 176.231 174.900 0.010 0.000 1.138 80 G CA 0.326 45.430 45.100 0.006 0.000 0.793 80 G HN 0.268 nan 8.290 nan 0.000 0.539 81 K N 0.515 120.913 120.400 -0.004 0.000 2.057 81 K HA -0.007 4.313 4.320 0.000 0.000 0.206 81 K C 2.075 178.703 176.600 0.047 0.000 1.050 81 K CA 1.277 57.589 56.287 0.041 0.000 0.935 81 K CB -0.085 32.412 32.500 -0.004 0.000 0.715 81 K HN 0.084 nan 8.250 nan 0.000 0.439 82 D N 0.351 120.758 120.400 0.011 0.000 2.084 82 D HA -0.141 4.499 4.640 0.000 0.000 0.194 82 D C 1.682 177.969 176.300 -0.022 0.000 0.990 82 D CA 1.149 55.145 54.000 -0.007 0.000 0.826 82 D CB -0.003 40.789 40.800 -0.012 0.000 0.971 82 D HN 0.084 nan 8.370 nan 0.000 0.453 83 K N 0.222 120.613 120.400 -0.016 0.000 2.063 83 K HA -0.133 4.187 4.320 0.000 0.000 0.208 83 K C 2.348 178.941 176.600 -0.011 0.000 1.048 83 K CA 0.645 56.916 56.287 -0.027 0.000 0.928 83 K CB -0.823 31.672 32.500 -0.009 0.000 0.713 83 K HN 0.248 nan 8.250 nan 0.000 0.442 84 C N 0.973 120.285 119.300 0.020 0.000 2.432 84 C HA -0.042 4.418 4.460 0.000 0.000 0.277 84 C C 2.919 177.894 174.990 -0.024 0.000 1.249 84 C CA 1.084 60.114 59.018 0.019 0.000 1.725 84 C CB -0.904 26.854 27.740 0.031 0.000 2.028 84 C HN 0.535 nan 8.230 nan 0.000 0.477 85 A N 0.354 123.152 122.820 -0.036 0.000 1.902 85 A HA -0.184 4.136 4.320 0.000 0.000 0.217 85 A C 2.405 179.940 177.584 -0.082 0.000 1.181 85 A CA 1.749 53.751 52.037 -0.059 0.000 0.623 85 A CB -0.809 18.166 19.000 -0.040 0.000 0.818 85 A HN 0.725 nan 8.150 nan 0.000 0.443 86 R N -0.284 120.137 120.500 -0.131 0.000 2.082 86 R HA -0.204 4.136 4.340 0.000 0.000 0.234 86 R C 1.634 177.666 176.300 -0.446 0.000 1.136 86 R CA 2.150 58.070 56.100 -0.301 0.000 0.935 86 R CB -0.567 29.537 30.300 -0.326 0.000 0.842 86 R HN 0.450 nan 8.270 nan 0.000 0.430 87 D N 0.467 120.726 120.400 -0.235 0.000 2.116 87 D HA -0.192 4.448 4.640 0.000 0.000 0.193 87 D C 1.911 178.369 176.300 0.263 0.000 0.998 87 D CA 1.522 55.540 54.000 0.030 0.000 0.836 87 D CB -0.258 40.761 40.800 0.364 0.000 0.951 87 D HN 0.346 nan 8.370 nan 0.000 0.449 88 I N 0.474 121.153 120.570 0.181 0.000 2.286 88 I HA -0.167 4.003 4.170 0.000 0.000 0.248 88 I C 2.494 178.726 176.117 0.192 0.000 1.115 88 I CA 1.266 62.684 61.300 0.196 0.000 1.392 88 I CB -0.573 37.451 38.000 0.040 0.000 1.065 88 I HN 0.039 nan 8.210 nan 0.000 0.418 89 G N 0.189 109.033 108.800 0.073 0.000 2.422 89 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 89 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 89 G C 1.499 176.513 174.900 0.189 0.000 1.146 89 G CA 0.506 45.653 45.100 0.078 0.000 0.769 89 G HN 0.215 nan 8.290 nan 0.000 0.547 90 Y N -0.081 120.273 120.300 0.089 0.000 2.145 90 Y HA -0.064 4.486 4.550 -0.000 0.000 0.286 90 Y C 2.604 178.499 175.900 -0.009 0.000 1.145 90 Y CA 0.278 58.384 58.100 0.011 0.000 1.148 90 Y CB -1.138 37.321 38.460 -0.002 0.000 0.981 90 Y HN 0.283 nan 8.280 nan 0.000 0.507 91 Y N -0.941 119.480 120.300 0.201 0.000 2.181 91 Y HA -0.229 4.321 4.550 -0.000 0.000 0.288 91 Y C 2.478 178.423 175.900 0.075 0.000 1.146 91 Y CA 1.326 59.505 58.100 0.131 0.000 1.164 91 Y CB -0.769 37.785 38.460 0.157 0.000 0.982 91 Y HN 0.067 nan 8.280 nan 0.000 0.515 92 L N 0.291 121.653 121.223 0.232 0.000 2.017 92 L HA -0.190 4.150 4.340 0.000 0.000 0.208 92 L C 2.518 179.389 176.870 0.001 0.000 1.073 92 L CA 1.728 56.640 54.840 0.120 0.000 0.745 92 L CB -0.602 41.519 42.059 0.103 0.000 0.894 92 L HN 0.068 nan 8.230 nan 0.000 0.432 93 R N -1.337 119.125 120.500 -0.063 0.000 2.080 93 R HA -0.198 4.142 4.340 0.000 0.000 0.236 93 R C 2.201 178.184 176.300 -0.529 0.000 1.137 93 R CA 2.060 57.974 56.100 -0.311 0.000 0.943 93 R CB -0.205 29.902 30.300 -0.321 0.000 0.846 93 R HN 0.259 nan 8.270 nan 0.000 0.431 94 M N -0.003 119.401 119.600 -0.326 0.000 2.106 94 M HA -0.157 4.323 4.480 0.000 0.000 0.259 94 M C 2.282 178.509 176.300 -0.123 0.000 1.068 94 M CA 1.355 56.536 55.300 -0.198 0.000 1.100 94 M CB -0.901 31.652 32.600 -0.078 0.000 1.351 94 M HN 0.091 nan 8.290 nan 0.000 0.404 95 V N 0.580 120.454 119.914 -0.067 0.000 2.407 95 V HA -0.256 3.864 4.120 0.000 0.000 0.248 95 V C 2.586 178.627 176.094 -0.090 0.000 1.055 95 V CA 2.192 64.468 62.300 -0.040 0.000 1.049 95 V CB -1.412 30.459 31.823 0.079 0.000 0.662 95 V HN 0.652 nan 8.190 nan 0.000 0.455 96 T N -2.827 111.675 114.554 -0.087 0.000 2.857 96 T HA -0.199 4.151 4.350 0.000 0.000 0.266 96 T C 1.901 176.631 174.700 0.052 0.000 1.048 96 T CA 1.256 63.337 62.100 -0.032 0.000 1.139 96 T CB -0.489 68.360 68.868 -0.031 0.000 0.874 96 T HN 0.363 nan 8.240 nan 0.000 0.455 97 Y N 1.199 121.457 120.300 -0.071 0.000 2.224 97 Y HA -0.003 4.547 4.550 -0.000 0.000 0.289 97 Y C 3.150 178.941 175.900 -0.181 0.000 1.146 97 Y CA -0.761 57.290 58.100 -0.081 0.000 1.182 97 Y CB -1.385 37.055 38.460 -0.033 0.000 0.983 97 Y HN 0.353 nan 8.280 nan 0.000 0.524 98 C N -0.462 118.741 119.300 -0.162 0.000 2.440 98 C HA -0.129 4.331 4.460 0.000 0.000 0.278 98 C C 2.892 177.562 174.990 -0.534 0.000 1.295 98 C CA 0.547 59.233 59.018 -0.553 0.000 1.738 98 C CB -1.419 25.630 27.740 -1.152 0.000 1.987 98 C HN 0.455 nan 8.230 nan 0.000 0.492 99 L N 0.174 121.214 121.223 -0.305 0.000 2.141 99 L HA -0.103 4.237 4.340 0.000 0.000 0.209 99 L C 2.445 179.321 176.870 0.008 0.000 1.094 99 L CA 0.964 55.786 54.840 -0.029 0.000 0.763 99 L CB -0.436 41.649 42.059 0.043 0.000 0.908 99 L HN 0.277 nan 8.230 nan 0.000 0.437 100 I N 0.025 120.595 120.570 -0.001 0.000 2.286 100 I HA -0.154 4.016 4.170 0.000 0.000 0.245 100 I C 2.648 178.761 176.117 -0.007 0.000 1.104 100 I CA 1.484 62.796 61.300 0.020 0.000 1.397 100 I CB -1.325 36.703 38.000 0.046 0.000 1.072 100 I HN 0.140 nan 8.210 nan 0.000 0.417 101 A N -0.174 122.620 122.820 -0.044 0.000 2.123 101 A HA 0.270 4.590 4.320 0.000 0.000 0.214 101 A C 1.915 179.463 177.584 -0.059 0.000 1.152 101 A CA 1.037 53.036 52.037 -0.063 0.000 0.728 101 A CB -0.605 18.339 19.000 -0.092 0.000 0.814 101 A HN 0.559 nan 8.150 nan 0.000 0.464 102 G N -2.481 106.301 108.800 -0.030 0.000 2.143 102 G HA2 0.187 4.147 3.960 0.000 0.000 0.248 102 G HA3 0.187 4.147 3.960 0.000 0.000 0.248 102 G C 0.576 175.510 174.900 0.057 0.000 0.991 102 G CA 0.416 45.533 45.100 0.029 0.000 0.689 102 G HN 1.780 nan 8.290 nan 0.000 0.522 103 G N -2.401 106.404 108.800 0.007 0.000 2.608 103 G HA2 0.718 4.678 3.960 0.000 0.000 0.291 103 G HA3 0.718 4.678 3.960 0.000 0.000 0.291 103 G C 0.641 175.477 174.900 -0.107 0.000 1.425 103 G CA 0.835 45.940 45.100 0.007 0.000 0.787 103 G HN 1.158 nan 8.290 nan 0.000 0.484 104 T N -2.332 112.149 114.554 -0.122 0.000 3.088 104 T HA 0.167 4.517 4.350 0.000 0.000 0.259 104 T C 2.415 177.001 174.700 -0.189 0.000 1.122 104 T CA 1.632 63.581 62.100 -0.251 0.000 1.095 104 T CB -0.154 68.362 68.868 -0.586 0.000 0.930 104 T HN 1.196 nan 8.240 nan 0.000 0.508 105 G N 3.195 111.898 108.800 -0.162 0.000 2.732 105 G HA2 -0.264 3.696 3.960 0.000 0.000 0.222 105 G HA3 -0.264 3.696 3.960 0.000 0.000 0.222 105 G C -0.486 174.265 174.900 -0.248 0.000 1.203 105 G CA 1.330 46.327 45.100 -0.171 0.000 0.780 105 G HN 0.468 nan 8.290 nan 0.000 0.621 106 P HA -0.149 nan 4.420 nan 0.000 0.215 106 P C 2.088 179.223 177.300 -0.275 0.000 1.157 106 P CA 1.597 64.499 63.100 -0.331 0.000 0.874 106 P CB -0.170 31.493 31.700 -0.061 0.000 0.790 107 M N -1.011 118.517 119.600 -0.119 0.000 2.156 107 M HA -0.140 4.340 4.480 0.000 0.000 0.264 107 M C 1.375 177.656 176.300 -0.032 0.000 1.067 107 M CA 1.821 57.099 55.300 -0.037 0.000 1.131 107 M CB -0.445 32.177 32.600 0.037 0.000 1.368 107 M HN -0.198 nan 8.290 nan 0.000 0.416 108 D N 0.345 120.732 120.400 -0.022 0.000 2.104 108 D HA -0.228 4.412 4.640 0.000 0.000 0.194 108 D C 1.773 178.029 176.300 -0.072 0.000 0.994 108 D CA 1.648 55.655 54.000 0.010 0.000 0.830 108 D CB -0.244 40.563 40.800 0.012 0.000 0.959 108 D HN 0.522 nan 8.370 nan 0.000 0.452 109 E N -0.963 119.115 120.200 -0.204 0.000 2.046 109 E HA -0.148 4.202 4.350 0.000 0.000 0.190 109 E C 1.383 177.911 176.600 -0.120 0.000 0.982 109 E CA 0.855 57.102 56.400 -0.255 0.000 0.800 109 E CB 0.033 29.422 29.700 -0.519 0.000 0.756 109 E HN 0.284 nan 8.360 nan 0.000 0.449 110 Y N -0.885 119.390 120.300 -0.041 0.000 2.478 110 Y HA 0.256 4.806 4.550 -0.000 0.000 0.261 110 Y C 1.563 177.397 175.900 -0.109 0.000 1.127 110 Y CA 0.054 58.112 58.100 -0.071 0.000 1.288 110 Y CB 0.223 38.644 38.460 -0.064 0.000 1.084 110 Y HN 0.110 nan 8.280 nan 0.000 0.530 111 L N -1.905 119.326 121.223 0.014 0.000 2.688 111 L HA 0.242 4.582 4.340 0.000 0.000 0.216 111 L C 1.618 178.442 176.870 -0.076 0.000 1.036 111 L CA 0.464 55.253 54.840 -0.085 0.000 0.906 111 L CB -0.034 41.904 42.059 -0.201 0.000 1.501 111 L HN -0.101 nan 8.230 nan 0.000 0.489 112 I N 1.264 121.811 120.570 -0.039 0.000 2.353 112 I HA -0.050 4.120 4.170 0.000 0.000 0.248 112 I C 1.242 177.350 176.117 -0.015 0.000 1.119 112 I CA 0.560 61.848 61.300 -0.021 0.000 1.417 112 I CB -0.257 37.751 38.000 0.014 0.000 1.078 112 I HN 0.235 nan 8.210 nan 0.000 0.421 113 A N 1.354 124.169 122.820 -0.009 0.000 2.489 113 A HA 0.390 4.710 4.320 0.000 0.000 0.289 113 A C 1.270 178.854 177.584 0.000 0.000 1.216 113 A CA 0.740 52.775 52.037 -0.004 0.000 0.883 113 A CB -0.960 18.038 19.000 -0.003 0.000 1.110 113 A HN 0.721 nan 8.150 nan 0.000 0.523 114 G N 2.015 110.815 108.800 -0.000 0.000 2.176 114 G HA2 -0.243 3.717 3.960 0.000 0.000 0.232 114 G HA3 -0.243 3.717 3.960 0.000 0.000 0.232 114 G C 0.800 175.706 174.900 0.010 0.000 0.986 114 G CA 0.416 45.521 45.100 0.007 0.000 0.643 114 G HN 1.007 nan 8.290 nan 0.000 0.522 115 I N 1.319 121.886 120.570 -0.004 0.000 2.394 115 I HA 0.037 4.207 4.170 0.000 0.000 0.251 115 I C 2.124 178.240 176.117 -0.002 0.000 1.136 115 I CA 2.224 63.519 61.300 -0.009 0.000 1.425 115 I CB -0.055 37.926 38.000 -0.030 0.000 1.079 115 I HN 0.208 nan 8.210 nan 0.000 0.425 116 D N 0.633 121.028 120.400 -0.007 0.000 2.117 116 D HA -0.192 4.448 4.640 0.000 0.000 0.197 116 D C 2.058 178.356 176.300 -0.004 0.000 0.987 116 D CA 1.507 55.501 54.000 -0.011 0.000 0.829 116 D CB -0.240 40.550 40.800 -0.016 0.000 0.961 116 D HN 0.538 nan 8.370 nan 0.000 0.460 117 E N 0.318 120.520 120.200 0.002 0.000 2.072 117 E HA -0.121 4.229 4.350 0.000 0.000 0.191 117 E C 2.390 179.004 176.600 0.022 0.000 0.985 117 E CA 0.433 56.833 56.400 -0.000 0.000 0.801 117 E CB -0.094 29.607 29.700 0.002 0.000 0.750 117 E HN 0.259 nan 8.360 nan 0.000 0.452 118 I N 2.072 122.689 120.570 0.078 0.000 2.179 118 I HA -0.272 3.898 4.170 0.000 0.000 0.242 118 I C 1.984 178.242 176.117 0.236 0.000 1.088 118 I CA 1.080 62.505 61.300 0.210 0.000 1.357 118 I CB -0.203 37.913 38.000 0.193 0.000 1.051 118 I HN 0.039 nan 8.210 nan 0.000 0.409 119 N N 0.314 119.078 118.700 0.106 0.000 2.142 119 N HA -0.195 4.545 4.740 0.000 0.000 0.186 119 N C 1.875 177.402 175.510 0.028 0.000 1.023 119 N CA 1.089 54.181 53.050 0.070 0.000 0.852 119 N CB -0.452 38.033 38.487 -0.003 0.000 0.998 119 N HN 0.380 nan 8.380 nan 0.000 0.424 120 R N 0.574 121.068 120.500 -0.009 0.000 2.066 120 R HA -0.040 4.300 4.340 0.000 0.000 0.232 120 R C 1.531 177.787 176.300 -0.074 0.000 1.131 120 R CA 1.728 57.802 56.100 -0.043 0.000 0.955 120 R CB -0.594 29.677 30.300 -0.048 0.000 0.851 120 R HN 0.037 nan 8.270 nan 0.000 0.432 121 T N 0.363 114.844 114.554 -0.122 0.000 2.788 121 T HA -0.091 4.259 4.350 0.000 0.000 0.268 121 T C 0.925 175.373 174.700 -0.420 0.000 1.044 121 T CA 1.447 63.361 62.100 -0.310 0.000 1.139 121 T CB -0.152 68.432 68.868 -0.473 0.000 0.867 121 T HN 0.233 nan 8.240 nan 0.000 0.454 122 F N 1.006 120.951 119.950 -0.008 0.000 2.664 122 F HA 0.299 4.826 4.527 0.000 0.000 0.303 122 F C 0.755 176.542 175.800 -0.022 0.000 1.092 122 F CA -0.511 57.488 58.000 -0.001 0.000 1.305 122 F CB -0.337 38.679 39.000 0.027 0.000 1.054 122 F HN 0.105 nan 8.300 nan 0.000 0.565 123 E N 0.661 120.900 120.200 0.065 0.000 2.476 123 E HA -0.235 4.115 4.350 0.000 0.000 0.251 123 E C -0.612 175.955 176.600 -0.055 0.000 1.130 123 E CA 0.102 56.495 56.400 -0.012 0.000 0.736 123 E CB -2.103 27.584 29.700 -0.022 0.000 1.298 123 E HN 0.393 nan 8.360 nan 0.000 0.400 124 L N 0.878 122.088 121.223 -0.023 0.000 2.264 124 L HA 0.290 4.630 4.340 0.000 0.000 0.289 124 L C 0.749 177.361 176.870 -0.429 0.000 1.044 124 L CA -0.456 54.318 54.840 -0.110 0.000 0.807 124 L CB 1.599 43.799 42.059 0.236 0.000 1.192 124 L HN -0.011 nan 8.230 nan 0.000 0.425 125 S N 4.009 118.937 115.700 -1.287 0.000 2.505 125 S HA 0.263 4.733 4.470 0.000 0.000 0.276 125 S C -1.510 172.713 174.600 -0.628 0.000 1.274 125 S CA -1.232 56.294 58.200 -1.123 0.000 1.053 125 S CB 1.042 63.230 63.200 -1.687 0.000 0.919 125 S HN 0.389 nan 8.310 nan 0.000 0.490 126 P HA -0.013 nan 4.420 nan 0.000 0.222 126 P C 1.243 178.555 177.300 0.020 0.000 1.147 126 P CA 0.757 63.856 63.100 -0.001 0.000 0.790 126 P CB 0.071 31.755 31.700 -0.028 0.000 0.780 127 S N -1.575 114.045 115.700 -0.132 0.000 2.399 127 S HA -0.132 4.338 4.470 0.000 0.000 0.231 127 S C 1.429 176.154 174.600 0.209 0.000 1.022 127 S CA 0.863 59.071 58.200 0.014 0.000 0.983 127 S CB -0.794 62.363 63.200 -0.071 0.000 0.803 127 S HN 0.221 nan 8.310 nan 0.000 0.480 128 W N 0.990 122.227 121.300 -0.105 0.000 2.380 128 W HA 0.016 4.676 4.660 -0.000 0.000 0.317 128 W C 2.023 178.462 176.519 -0.134 0.000 1.196 128 W CA 0.114 57.387 57.345 -0.120 0.000 1.307 128 W CB -1.762 27.470 29.460 -0.380 0.000 1.157 128 W HN 0.371 nan 8.180 nan 0.000 0.483 129 Y N 0.183 120.585 120.300 0.171 0.000 2.207 129 Y HA -0.200 4.350 4.550 -0.000 0.000 0.287 129 Y C 2.559 178.413 175.900 -0.078 0.000 1.156 129 Y CA 1.425 59.482 58.100 -0.072 0.000 1.182 129 Y CB -1.229 37.104 38.460 -0.213 0.000 0.979 129 Y HN -0.144 nan 8.280 nan 0.000 0.521 130 I N -0.225 120.443 120.570 0.163 0.000 2.208 130 I HA -0.292 3.878 4.170 0.000 0.000 0.245 130 I C 2.446 178.637 176.117 0.123 0.000 1.097 130 I CA 1.719 63.093 61.300 0.123 0.000 1.363 130 I CB -0.268 37.812 38.000 0.133 0.000 1.051 130 I HN 0.204 nan 8.210 nan 0.000 0.413 131 E N 1.380 121.684 120.200 0.174 0.000 2.077 131 E HA -0.200 4.150 4.350 0.000 0.000 0.193 131 E C 2.095 178.745 176.600 0.082 0.000 0.989 131 E CA 1.722 58.204 56.400 0.135 0.000 0.800 131 E CB -0.167 29.641 29.700 0.180 0.000 0.746 131 E HN 0.418 nan 8.360 nan 0.000 0.452 132 A N 0.219 123.065 122.820 0.043 0.000 1.933 132 A HA -0.121 4.199 4.320 0.000 0.000 0.218 132 A C 2.282 179.923 177.584 0.095 0.000 1.175 132 A CA 1.385 53.433 52.037 0.018 0.000 0.628 132 A CB -0.670 18.288 19.000 -0.070 0.000 0.814 132 A HN 0.339 nan 8.150 nan 0.000 0.444 133 L N -1.064 120.198 121.223 0.065 0.000 2.093 133 L HA -0.147 4.193 4.340 0.000 0.000 0.208 133 L C 2.533 179.464 176.870 0.100 0.000 1.085 133 L CA 1.482 56.376 54.840 0.090 0.000 0.755 133 L CB -0.318 41.788 42.059 0.079 0.000 0.904 133 L HN 0.308 nan 8.230 nan 0.000 0.435 134 K N -0.955 119.501 120.400 0.093 0.000 2.097 134 K HA -0.227 4.093 4.320 0.000 0.000 0.206 134 K C 2.090 178.725 176.600 0.057 0.000 1.049 134 K CA 1.505 57.833 56.287 0.069 0.000 0.933 134 K CB -0.257 32.282 32.500 0.066 0.000 0.717 134 K HN 0.148 nan 8.250 nan 0.000 0.442 135 Y N 1.614 121.901 120.300 -0.021 0.000 2.070 135 Y HA -0.241 4.309 4.550 0.000 0.000 0.280 135 Y C 1.793 177.673 175.900 -0.032 0.000 1.148 135 Y CA 1.563 59.639 58.100 -0.039 0.000 1.125 135 Y CB -0.320 38.108 38.460 -0.053 0.000 0.975 135 Y HN -0.066 nan 8.280 nan 0.000 0.492 136 I N 0.363 120.932 120.570 -0.002 0.000 2.194 136 I HA -0.387 3.783 4.170 0.000 0.000 0.246 136 I C 2.577 178.632 176.117 -0.103 0.000 1.093 136 I CA 1.771 63.042 61.300 -0.048 0.000 1.355 136 I CB -0.481 37.594 38.000 0.126 0.000 1.046 136 I HN 0.239 nan 8.210 nan 0.000 0.413 137 K N 0.765 121.134 120.400 -0.052 0.000 2.009 137 K HA -0.170 4.150 4.320 0.000 0.000 0.210 137 K C 1.960 178.315 176.600 -0.408 0.000 1.049 137 K CA 1.736 57.977 56.287 -0.076 0.000 0.929 137 K CB -0.212 32.289 32.500 0.001 0.000 0.714 137 K HN 0.336 nan 8.250 nan 0.000 0.440 138 A N 0.549 123.171 122.820 -0.330 0.000 2.235 138 A HA 0.010 4.330 4.320 0.000 0.000 0.208 138 A C 0.888 178.211 177.584 -0.434 0.000 1.172 138 A CA 0.660 52.489 52.037 -0.346 0.000 0.786 138 A CB -0.034 18.838 19.000 -0.214 0.000 0.804 138 A HN 0.314 nan 8.150 nan 0.000 0.479 139 N N -1.132 117.239 118.700 -0.547 0.000 2.118 139 N HA 0.006 4.746 4.740 0.000 0.000 0.226 139 N C 0.748 176.091 175.510 -0.278 0.000 1.305 139 N CA 0.547 53.319 53.050 -0.463 0.000 0.890 139 N CB 0.166 38.207 38.487 -0.744 0.000 1.118 139 N HN 0.788 nan 8.380 nan 0.000 0.511 140 H N 0.003 118.998 119.070 -0.126 0.000 2.491 140 H HA 0.184 4.740 4.556 -0.000 0.000 0.290 140 H C 1.402 176.707 175.328 -0.038 0.000 1.050 140 H CA 1.099 57.112 56.048 -0.058 0.000 1.309 140 H CB -0.563 29.185 29.762 -0.023 0.000 1.392 140 H HN 0.093 nan 8.280 nan 0.000 0.554 141 G N 0.320 109.190 108.800 0.117 0.000 2.221 141 G HA2 -0.284 3.676 3.960 0.000 0.000 0.265 141 G HA3 -0.284 3.676 3.960 0.000 0.000 0.265 141 G C -0.142 174.871 174.900 0.189 0.000 1.041 141 G CA 0.456 45.621 45.100 0.110 0.000 0.807 141 G HN 0.467 nan 8.290 nan 0.000 0.502 142 L N 0.263 121.717 121.223 0.384 0.000 2.416 142 L HA 0.764 5.104 4.340 0.000 0.000 0.262 142 L C 0.948 177.888 176.870 0.118 0.000 1.093 142 L CA -0.237 54.688 54.840 0.141 0.000 0.801 142 L CB 1.728 43.727 42.059 -0.100 0.000 1.191 142 L HN 0.426 nan 8.230 nan 0.000 0.459 143 S N -0.581 115.150 115.700 0.053 0.000 2.667 143 S HA 0.875 5.345 4.470 0.000 0.000 0.292 143 S C 0.039 174.653 174.600 0.024 0.000 1.126 143 S CA -0.260 57.965 58.200 0.043 0.000 0.881 143 S CB 1.589 64.808 63.200 0.032 0.000 1.132 143 S HN 1.144 nan 8.310 nan 0.000 0.492 144 G N 1.397 110.210 108.800 0.021 0.000 2.591 144 G HA2 -0.283 3.677 3.960 0.000 0.000 0.278 144 G HA3 -0.283 3.677 3.960 0.000 0.000 0.278 144 G C 0.096 175.000 174.900 0.007 0.000 1.293 144 G CA 0.688 45.795 45.100 0.013 0.000 0.930 144 G HN 0.797 nan 8.290 nan 0.000 0.562 145 D N 0.124 120.526 120.400 0.003 0.000 2.239 145 D HA -0.019 4.621 4.640 0.000 0.000 0.202 145 D C 2.683 178.978 176.300 -0.009 0.000 0.993 145 D CA 2.228 56.226 54.000 -0.003 0.000 0.874 145 D CB -0.641 40.160 40.800 0.001 0.000 0.922 145 D HN 0.866 nan 8.370 nan 0.000 0.464 146 A N 0.562 123.376 122.820 -0.010 0.000 1.933 146 A HA -0.001 4.319 4.320 0.000 0.000 0.218 146 A C 2.288 179.830 177.584 -0.070 0.000 1.175 146 A CA 1.988 54.009 52.037 -0.026 0.000 0.628 146 A CB -0.524 18.462 19.000 -0.024 0.000 0.814 146 A HN 0.251 nan 8.150 nan 0.000 0.444 147 A N -0.545 122.242 122.820 -0.055 0.000 1.897 147 A HA 0.098 4.418 4.320 0.000 0.000 0.215 147 A C 2.187 179.760 177.584 -0.019 0.000 1.181 147 A CA 1.498 53.497 52.037 -0.064 0.000 0.620 147 A CB -0.875 18.177 19.000 0.087 0.000 0.821 147 A HN 0.377 nan 8.150 nan 0.000 0.443 148 V N 0.211 120.121 119.914 -0.008 0.000 2.287 148 V HA -0.304 3.816 4.120 0.000 0.000 0.248 148 V C 2.508 178.568 176.094 -0.058 0.000 1.053 148 V CA 2.463 64.753 62.300 -0.017 0.000 1.027 148 V CB -0.833 30.979 31.823 -0.020 0.000 0.646 148 V HN 0.768 nan 8.190 nan 0.000 0.447 149 E N 0.257 120.416 120.200 -0.068 0.000 2.047 149 E HA -0.192 4.158 4.350 0.000 0.000 0.191 149 E C 2.272 178.807 176.600 -0.108 0.000 0.987 149 E CA 1.287 57.616 56.400 -0.120 0.000 0.799 149 E CB -0.312 29.367 29.700 -0.034 0.000 0.752 149 E HN 0.534 nan 8.360 nan 0.000 0.449 150 A N 1.192 124.005 122.820 -0.011 0.000 1.908 150 A HA -0.241 4.079 4.320 0.000 0.000 0.218 150 A C 1.956 179.584 177.584 0.074 0.000 1.181 150 A CA 1.845 53.916 52.037 0.057 0.000 0.627 150 A CB -0.754 18.168 19.000 -0.130 0.000 0.818 150 A HN 0.273 nan 8.150 nan 0.000 0.445 151 N N 0.391 119.115 118.700 0.040 0.000 2.223 151 N HA -0.135 4.605 4.740 0.000 0.000 0.185 151 N C 2.054 177.589 175.510 0.042 0.000 1.016 151 N CA 1.709 54.813 53.050 0.090 0.000 0.863 151 N CB -0.428 38.117 38.487 0.096 0.000 0.983 151 N HN 0.677 nan 8.380 nan 0.000 0.429 152 S N -0.396 115.259 115.700 -0.074 0.000 2.382 152 S HA -0.119 4.351 4.470 0.000 0.000 0.228 152 S C 1.804 176.357 174.600 -0.077 0.000 1.027 152 S CA 0.726 58.841 58.200 -0.142 0.000 0.991 152 S CB -0.653 62.351 63.200 -0.327 0.000 0.823 152 S HN 0.279 nan 8.310 nan 0.000 0.469 153 Y N 1.735 122.083 120.300 0.079 0.000 2.373 153 Y HA 0.292 4.842 4.550 -0.000 0.000 0.293 153 Y C 2.143 178.152 175.900 0.181 0.000 1.129 153 Y CA -0.016 58.148 58.100 0.107 0.000 1.226 153 Y CB -0.548 37.944 38.460 0.054 0.000 1.000 153 Y HN 0.229 nan 8.280 nan 0.000 0.549 154 L N -0.697 120.696 121.223 0.284 0.000 2.095 154 L HA -0.147 4.193 4.340 0.000 0.000 0.204 154 L C 1.837 178.832 176.870 0.207 0.000 1.080 154 L CA 1.141 56.125 54.840 0.239 0.000 0.759 154 L CB -0.361 41.815 42.059 0.194 0.000 0.914 154 L HN 0.026 nan 8.230 nan 0.000 0.439 155 D N -0.974 119.529 120.400 0.170 0.000 2.219 155 D HA -0.210 4.429 4.640 0.000 0.000 0.205 155 D C 1.846 178.244 176.300 0.163 0.000 0.970 155 D CA 1.017 55.098 54.000 0.135 0.000 0.851 155 D CB -0.031 40.826 40.800 0.095 0.000 0.943 155 D HN 0.297 nan 8.370 nan 0.000 0.488 156 Y N 1.611 121.968 120.300 0.094 0.000 2.163 156 Y HA -0.146 4.404 4.550 0.000 0.000 0.288 156 Y C 2.265 178.235 175.900 0.116 0.000 1.136 156 Y CA 1.752 59.911 58.100 0.099 0.000 1.147 156 Y CB -0.353 38.188 38.460 0.135 0.000 0.987 156 Y HN -0.055 nan 8.280 nan 0.000 0.509 157 A N 0.478 123.435 122.820 0.229 0.000 1.902 157 A HA -0.176 4.144 4.320 0.000 0.000 0.217 157 A C 2.307 179.945 177.584 0.090 0.000 1.181 157 A CA 1.987 54.126 52.037 0.169 0.000 0.623 157 A CB -1.168 18.034 19.000 0.336 0.000 0.818 157 A HN 0.593 nan 8.150 nan 0.000 0.443 158 I N -0.050 120.579 120.570 0.098 0.000 2.226 158 I HA -0.273 3.897 4.170 0.000 0.000 0.245 158 I C 2.260 178.387 176.117 0.017 0.000 1.100 158 I CA 1.239 62.580 61.300 0.068 0.000 1.374 158 I CB -0.437 37.609 38.000 0.076 0.000 1.057 158 I HN 0.383 nan 8.210 nan 0.000 0.413 159 N N 0.920 119.608 118.700 -0.020 0.000 2.223 159 N HA -0.129 4.611 4.740 0.000 0.000 0.185 159 N C 1.834 177.281 175.510 -0.104 0.000 1.016 159 N CA 1.487 54.503 53.050 -0.057 0.000 0.863 159 N CB -0.067 38.379 38.487 -0.068 0.000 0.983 159 N HN 0.337 nan 8.380 nan 0.000 0.429 160 A N 0.556 123.272 122.820 -0.173 0.000 2.121 160 A HA 0.016 4.336 4.320 0.000 0.000 0.218 160 A C 1.980 179.525 177.584 -0.066 0.000 1.154 160 A CA 0.704 52.639 52.037 -0.169 0.000 0.679 160 A CB -0.200 18.658 19.000 -0.238 0.000 0.795 160 A HN 0.205 nan 8.150 nan 0.000 0.458 161 L N -0.197 121.011 121.223 -0.023 0.000 2.640 161 L HA 0.146 4.486 4.340 0.000 0.000 0.230 161 L C 0.628 177.498 176.870 -0.000 0.000 1.123 161 L CA 0.183 55.025 54.840 0.004 0.000 0.900 161 L CB 0.122 42.207 42.059 0.044 0.000 1.146 161 L HN 0.413 nan 8.230 nan 0.000 0.484 162 S N 0.000 115.696 115.700 -0.007 0.000 2.498 162 S HA 0.000 4.470 4.470 0.000 0.000 0.327 162 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 162 S CB 0.000 63.209 63.200 0.015 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517