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 3g4r_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKINGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.583 174.600 -0.028 0.000 1.055 2 S CA 0.000 58.213 58.200 0.022 0.000 1.107 2 S CB 0.000 63.241 63.200 0.069 0.000 0.593 3 V N 6.073 125.926 119.914 -0.102 0.000 2.490 3 V HA -0.032 4.088 4.120 0.001 0.000 0.250 3 V C 1.459 177.382 176.094 -0.285 0.000 1.061 3 V CA 1.930 64.083 62.300 -0.245 0.000 1.064 3 V CB -0.731 30.864 31.823 -0.379 0.000 0.670 3 V HN 0.934 nan 8.190 nan 0.000 0.461 4 Y N 0.383 120.651 120.300 -0.054 0.000 2.263 4 Y HA -0.094 4.456 4.550 0.000 0.000 0.292 4 Y C 2.509 178.381 175.900 -0.048 0.000 1.130 4 Y CA 1.715 59.785 58.100 -0.049 0.000 1.179 4 Y CB -0.386 38.051 38.460 -0.039 0.000 0.998 4 Y HN 0.326 nan 8.280 nan 0.000 0.532 5 D N -0.433 120.022 120.400 0.091 0.000 2.183 5 D HA -0.082 4.558 4.640 0.001 0.000 0.203 5 D C 2.235 178.529 176.300 -0.010 0.000 0.969 5 D CA 1.175 55.197 54.000 0.036 0.000 0.842 5 D CB -0.302 40.514 40.800 0.026 0.000 0.957 5 D HN 0.327 nan 8.370 nan 0.000 0.484 6 A N 1.270 124.065 122.820 -0.041 0.000 1.898 6 A HA -0.027 4.294 4.320 0.001 0.000 0.216 6 A C 2.324 179.856 177.584 -0.087 0.000 1.181 6 A CA 1.953 53.948 52.037 -0.070 0.000 0.620 6 A CB -0.617 18.323 19.000 -0.099 0.000 0.819 6 A HN 0.219 nan 8.150 nan 0.000 0.442 7 A N -0.206 122.553 122.820 -0.102 0.000 1.972 7 A HA 0.189 4.510 4.320 0.001 0.000 0.219 7 A C 2.341 179.886 177.584 -0.065 0.000 1.169 7 A CA 1.798 53.771 52.037 -0.106 0.000 0.635 7 A CB -0.800 18.129 19.000 -0.118 0.000 0.810 7 A HN 1.074 nan 8.150 nan 0.000 0.446 8 A N -1.226 121.574 122.820 -0.033 0.000 2.172 8 A HA -0.072 4.248 4.320 0.001 0.000 0.216 8 A C 1.885 179.449 177.584 -0.035 0.000 1.154 8 A CA 1.132 53.156 52.037 -0.021 0.000 0.701 8 A CB -0.263 18.736 19.000 -0.001 0.000 0.789 8 A HN 0.488 nan 8.150 nan 0.000 0.465 9 Q N -0.411 119.361 119.800 -0.047 0.000 2.435 9 Q HA 0.115 4.455 4.340 0.001 0.000 0.207 9 Q C 0.148 176.109 176.000 -0.065 0.000 0.956 9 Q CA 0.388 56.160 55.803 -0.051 0.000 0.917 9 Q CB -0.157 28.550 28.738 -0.052 0.000 0.997 9 Q HN 0.638 nan 8.270 nan 0.000 0.497 10 L N 2.979 124.156 121.223 -0.078 0.000 2.395 10 L HA 0.100 4.441 4.340 0.001 0.000 0.268 10 L C 0.789 177.615 176.870 -0.073 0.000 1.223 10 L CA -0.366 54.418 54.840 -0.094 0.000 1.093 10 L CB -0.482 41.506 42.059 -0.118 0.000 1.349 10 L HN 0.024 nan 8.230 nan 0.000 0.427 11 T N -1.832 112.684 114.554 -0.063 0.000 2.732 11 T HA 0.337 4.688 4.350 0.001 0.000 0.287 11 T C 1.502 176.172 174.700 -0.049 0.000 0.993 11 T CA -0.058 62.013 62.100 -0.049 0.000 0.966 11 T CB 1.560 70.403 68.868 -0.042 0.000 1.047 11 T HN 0.404 nan 8.240 nan 0.000 0.527 12 A N 0.778 123.577 122.820 -0.036 0.000 1.892 12 A HA -0.155 4.166 4.320 0.001 0.000 0.218 12 A C 2.079 179.643 177.584 -0.032 0.000 1.188 12 A CA 1.997 54.017 52.037 -0.029 0.000 0.631 12 A CB -1.167 17.822 19.000 -0.019 0.000 0.822 12 A HN 0.923 nan 8.150 nan 0.000 0.447 13 D N -0.368 120.010 120.400 -0.036 0.000 2.117 13 D HA -0.090 4.550 4.640 0.001 0.000 0.197 13 D C 2.108 178.372 176.300 -0.060 0.000 0.987 13 D CA 1.492 55.468 54.000 -0.040 0.000 0.829 13 D CB -0.436 40.339 40.800 -0.043 0.000 0.961 13 D HN 0.263 nan 8.370 nan 0.000 0.460 14 V N 1.417 121.286 119.914 -0.075 0.000 2.307 14 V HA -0.217 3.903 4.120 0.001 0.000 0.245 14 V C 2.384 178.404 176.094 -0.123 0.000 1.045 14 V CA 1.474 63.710 62.300 -0.107 0.000 1.024 14 V CB -0.367 31.387 31.823 -0.114 0.000 0.651 14 V HN 0.146 nan 8.190 nan 0.000 0.449 15 K N 0.080 120.419 120.400 -0.102 0.000 2.097 15 K HA -0.245 4.075 4.320 0.001 0.000 0.206 15 K C 2.254 178.819 176.600 -0.058 0.000 1.049 15 K CA 1.544 57.771 56.287 -0.101 0.000 0.933 15 K CB -0.197 32.259 32.500 -0.072 0.000 0.717 15 K HN 0.212 nan 8.250 nan 0.000 0.442 16 K N 1.522 121.908 120.400 -0.024 0.000 2.026 16 K HA -0.139 4.181 4.320 0.001 0.000 0.208 16 K C 1.487 178.131 176.600 0.073 0.000 1.048 16 K CA 1.716 58.019 56.287 0.026 0.000 0.929 16 K CB -0.129 32.388 32.500 0.030 0.000 0.713 16 K HN 0.041 nan 8.250 nan 0.000 0.439 17 D N 0.146 120.574 120.400 0.046 0.000 2.178 17 D HA -0.122 4.518 4.640 0.001 0.000 0.202 17 D C 1.885 178.302 176.300 0.196 0.000 0.974 17 D CA 0.912 55.003 54.000 0.152 0.000 0.841 17 D CB -0.016 40.746 40.800 -0.063 0.000 0.953 17 D HN 0.209 nan 8.370 nan 0.000 0.478 18 L N 0.362 121.558 121.223 -0.046 0.000 2.027 18 L HA -0.112 4.229 4.340 0.001 0.000 0.206 18 L C 2.644 179.557 176.870 0.071 0.000 1.074 18 L CA 1.077 55.785 54.840 -0.219 0.000 0.745 18 L CB -0.213 41.530 42.059 -0.528 0.000 0.898 18 L HN -0.072 nan 8.230 nan 0.000 0.433 19 R N -0.103 120.441 120.500 0.072 0.000 2.073 19 R HA -0.153 4.188 4.340 0.001 0.000 0.234 19 R C 1.959 178.384 176.300 0.209 0.000 1.134 19 R CA 1.558 57.753 56.100 0.158 0.000 0.952 19 R CB -0.411 29.950 30.300 0.101 0.000 0.850 19 R HN 0.358 nan 8.270 nan 0.000 0.433 20 D N 0.229 120.747 120.400 0.196 0.000 2.117 20 D HA -0.129 4.512 4.640 0.001 0.000 0.197 20 D C 2.064 178.433 176.300 0.116 0.000 0.987 20 D CA 1.925 56.044 54.000 0.199 0.000 0.829 20 D CB -0.219 40.753 40.800 0.287 0.000 0.961 20 D HN 0.238 nan 8.370 nan 0.000 0.460 21 S N -0.475 115.249 115.700 0.041 0.000 2.406 21 S HA -0.124 4.346 4.470 0.001 0.000 0.228 21 S C 2.019 176.524 174.600 -0.159 0.000 1.020 21 S CA 0.198 58.109 58.200 -0.481 0.000 0.965 21 S CB -0.869 62.052 63.200 -0.466 0.000 0.798 21 S HN 0.496 nan 8.310 nan 0.000 0.488 22 W N 2.921 124.240 121.300 0.030 0.000 2.402 22 W HA -0.035 4.625 4.660 0.000 0.000 0.286 22 W C 2.081 178.589 176.519 -0.019 0.000 1.221 22 W CA 1.411 58.796 57.345 0.067 0.000 1.257 22 W CB -0.169 29.415 29.460 0.206 0.000 1.120 22 W HN 0.387 nan 8.180 nan 0.000 0.551 23 K N 0.427 120.817 120.400 -0.017 0.000 2.113 23 K HA -0.212 4.108 4.320 0.001 0.000 0.208 23 K C 1.673 178.149 176.600 -0.207 0.000 1.047 23 K CA 1.961 58.186 56.287 -0.103 0.000 0.928 23 K CB -0.261 32.249 32.500 0.017 0.000 0.716 23 K HN 0.063 nan 8.250 nan 0.000 0.446 24 V N 1.277 121.083 119.914 -0.181 0.000 2.331 24 V HA -0.186 3.935 4.120 0.001 0.000 0.242 24 V C 2.333 178.250 176.094 -0.295 0.000 1.034 24 V CA 1.033 63.240 62.300 -0.155 0.000 1.027 24 V CB -0.257 31.587 31.823 0.034 0.000 0.667 24 V HN 0.274 nan 8.190 nan 0.000 0.457 25 I N 1.519 121.844 120.570 -0.409 0.000 2.226 25 I HA -0.130 4.041 4.170 0.001 0.000 0.245 25 I C 2.542 178.206 176.117 -0.755 0.000 1.100 25 I CA 2.069 63.078 61.300 -0.485 0.000 1.374 25 I CB -1.851 35.882 38.000 -0.445 0.000 1.057 25 I HN 0.421 nan 8.210 nan 0.000 0.413 26 G N 0.551 108.555 108.800 -1.327 0.000 2.679 26 G HA2 -0.151 3.809 3.960 0.001 0.000 0.212 26 G HA3 -0.151 3.809 3.960 0.001 0.000 0.212 26 G C 1.654 176.096 174.900 -0.763 0.000 1.137 26 G CA 0.887 45.005 45.100 -1.636 0.000 0.787 26 G HN 0.543 nan 8.290 nan 0.000 0.534 27 S N -0.823 114.564 115.700 -0.522 0.000 2.481 27 S HA 0.000 4.471 4.470 0.001 0.000 0.231 27 S C 0.709 175.170 174.600 -0.232 0.000 0.996 27 S CA 0.814 58.834 58.200 -0.299 0.000 0.942 27 S CB 0.270 63.342 63.200 -0.212 0.000 0.768 27 S HN 0.179 nan 8.310 nan 0.000 0.520 28 D N 0.519 120.760 120.400 -0.265 0.000 2.468 28 D HA 0.347 4.988 4.640 0.001 0.000 0.272 28 D C 0.550 176.726 176.300 -0.206 0.000 1.221 28 D CA -0.421 53.467 54.000 -0.187 0.000 0.860 28 D CB 0.646 41.359 40.800 -0.146 0.000 1.190 28 D HN 0.082 nan 8.370 nan 0.000 0.509 29 K N 0.917 121.192 120.400 -0.209 0.000 2.057 29 K HA -0.143 4.177 4.320 0.001 0.000 0.207 29 K C 1.750 178.283 176.600 -0.110 0.000 1.049 29 K CA 0.858 57.029 56.287 -0.194 0.000 0.931 29 K CB 0.362 32.724 32.500 -0.229 0.000 0.714 29 K HN 0.184 nan 8.250 nan 0.000 0.440 30 K N 0.622 120.981 120.400 -0.068 0.000 2.001 30 K HA -0.124 4.196 4.320 0.001 0.000 0.208 30 K C 2.225 178.794 176.600 -0.052 0.000 1.048 30 K CA 1.625 57.891 56.287 -0.036 0.000 0.932 30 K CB -0.303 32.189 32.500 -0.013 0.000 0.715 30 K HN 0.202 nan 8.250 nan 0.000 0.437 31 G N 0.905 109.665 108.800 -0.067 0.000 2.433 31 G HA2 -0.240 3.720 3.960 0.001 0.000 0.216 31 G HA3 -0.240 3.720 3.960 0.001 0.000 0.216 31 G C 1.318 176.166 174.900 -0.086 0.000 1.186 31 G CA 0.804 45.863 45.100 -0.068 0.000 0.779 31 G HN 0.302 nan 8.290 nan 0.000 0.543 32 N N 1.063 119.692 118.700 -0.118 0.000 2.354 32 N HA -0.040 4.701 4.740 0.001 0.000 0.179 32 N C 2.306 177.738 175.510 -0.131 0.000 1.021 32 N CA 1.044 54.012 53.050 -0.137 0.000 0.887 32 N CB -0.455 37.920 38.487 -0.186 0.000 0.974 32 N HN 0.321 nan 8.380 nan 0.000 0.437 33 G N 0.761 109.493 108.800 -0.115 0.000 2.402 33 G HA2 -0.142 3.818 3.960 0.001 0.000 0.216 33 G HA3 -0.142 3.818 3.960 0.001 0.000 0.216 33 G C 1.660 176.505 174.900 -0.092 0.000 1.162 33 G CA 0.498 45.535 45.100 -0.104 0.000 0.777 33 G HN 0.168 nan 8.290 nan 0.000 0.539 34 V N 1.481 121.356 119.914 -0.065 0.000 2.427 34 V HA -0.067 4.053 4.120 0.001 0.000 0.248 34 V C 3.283 179.331 176.094 -0.075 0.000 1.051 34 V CA 1.802 64.075 62.300 -0.046 0.000 1.048 34 V CB -0.614 31.198 31.823 -0.018 0.000 0.666 34 V HN 0.463 nan 8.190 nan 0.000 0.456 35 A N -0.094 122.675 122.820 -0.085 0.000 1.902 35 A HA -0.198 4.122 4.320 0.001 0.000 0.217 35 A C 2.161 179.667 177.584 -0.130 0.000 1.181 35 A CA 2.038 54.019 52.037 -0.093 0.000 0.623 35 A CB -0.538 18.408 19.000 -0.090 0.000 0.818 35 A HN 0.452 nan 8.150 nan 0.000 0.443 36 L N -0.911 120.219 121.223 -0.154 0.000 2.017 36 L HA -0.159 4.182 4.340 0.001 0.000 0.208 36 L C 2.415 179.124 176.870 -0.270 0.000 1.073 36 L CA 2.007 56.731 54.840 -0.193 0.000 0.745 36 L CB -0.408 41.537 42.059 -0.191 0.000 0.894 36 L HN 0.299 nan 8.230 nan 0.000 0.432 37 M N -0.791 118.630 119.600 -0.298 0.000 2.099 37 M HA -0.123 4.358 4.480 0.001 0.000 0.262 37 M C 2.348 178.244 176.300 -0.674 0.000 1.067 37 M CA 2.090 57.054 55.300 -0.561 0.000 1.124 37 M CB -1.791 30.583 32.600 -0.376 0.000 1.353 37 M HN 0.558 nan 8.290 nan 0.000 0.410 38 T N -2.598 111.800 114.554 -0.260 0.000 2.833 38 T HA -0.095 4.256 4.350 0.001 0.000 0.269 38 T C 1.759 176.399 174.700 -0.100 0.000 1.054 38 T CA 1.899 63.956 62.100 -0.071 0.000 1.135 38 T CB -0.845 68.023 68.868 -0.001 0.000 0.869 38 T HN 0.275 nan 8.240 nan 0.000 0.466 39 T N 2.114 116.574 114.554 -0.157 0.000 2.812 39 T HA 0.090 4.441 4.350 0.001 0.000 0.264 39 T C 1.773 176.388 174.700 -0.141 0.000 1.042 39 T CA 1.063 63.093 62.100 -0.117 0.000 1.140 39 T CB -0.487 68.311 68.868 -0.115 0.000 0.870 39 T HN 0.258 nan 8.240 nan 0.000 0.445 40 L N 0.784 121.840 121.223 -0.279 0.000 2.012 40 L HA -0.031 4.310 4.340 0.001 0.000 0.210 40 L C 1.855 178.643 176.870 -0.138 0.000 1.073 40 L CA 1.881 56.554 54.840 -0.280 0.000 0.748 40 L CB -0.850 40.915 42.059 -0.490 0.000 0.891 40 L HN 0.137 nan 8.230 nan 0.000 0.431 41 F N -0.042 119.862 119.950 -0.077 0.000 2.234 41 F HA -0.007 4.521 4.527 0.000 0.000 0.299 41 F C 2.514 178.297 175.800 -0.029 0.000 1.087 41 F CA 0.743 58.709 58.000 -0.057 0.000 1.340 41 F CB -1.644 37.301 39.000 -0.092 0.000 1.031 41 F HN 0.213 nan 8.300 nan 0.000 0.500 42 A N -0.193 122.706 122.820 0.131 0.000 1.898 42 A HA -0.094 4.226 4.320 0.001 0.000 0.214 42 A C 1.786 179.400 177.584 0.050 0.000 1.183 42 A CA 1.709 53.790 52.037 0.074 0.000 0.622 42 A CB -0.553 18.469 19.000 0.038 0.000 0.824 42 A HN 0.227 nan 8.150 nan 0.000 0.444 43 D N -0.429 119.990 120.400 0.032 0.000 2.354 43 D HA 0.037 4.678 4.640 0.001 0.000 0.209 43 D C -0.417 175.908 176.300 0.041 0.000 1.015 43 D CA 0.547 54.561 54.000 0.025 0.000 0.867 43 D CB -0.114 40.688 40.800 0.003 0.000 0.933 43 D HN 0.483 nan 8.370 nan 0.000 0.520 44 N N 0.405 119.145 118.700 0.067 0.000 2.733 44 N HA 0.120 4.860 4.740 0.001 0.000 0.271 44 N C 0.599 176.191 175.510 0.137 0.000 1.720 44 N CA -0.133 52.973 53.050 0.092 0.000 0.803 44 N CB 1.061 39.604 38.487 0.093 0.000 1.208 44 N HN -0.116 nan 8.380 nan 0.000 0.498 45 Q N 0.681 120.545 119.800 0.107 0.000 2.248 45 Q HA -0.213 4.128 4.340 0.001 0.000 0.208 45 Q C 1.499 177.555 176.000 0.092 0.000 0.984 45 Q CA 1.144 57.007 55.803 0.100 0.000 0.875 45 Q CB 0.104 28.875 28.738 0.055 0.000 0.910 45 Q HN 0.611 nan 8.270 nan 0.000 0.433 46 E N 0.370 120.623 120.200 0.088 0.000 2.478 46 E HA -0.126 4.224 4.350 0.001 0.000 0.198 46 E C 1.311 177.966 176.600 0.092 0.000 1.046 46 E CA 1.515 57.952 56.400 0.063 0.000 0.870 46 E CB -0.113 29.621 29.700 0.057 0.000 0.818 46 E HN 0.369 nan 8.360 nan 0.000 0.527 47 T N -2.014 112.671 114.554 0.217 0.000 3.044 47 T HA 0.218 4.569 4.350 0.001 0.000 0.250 47 T C 2.044 177.028 174.700 0.473 0.000 1.081 47 T CA -0.111 62.234 62.100 0.408 0.000 1.040 47 T CB -0.401 68.786 68.868 0.531 0.000 0.962 47 T HN 0.097 nan 8.240 nan 0.000 0.506 48 I N 2.029 122.764 120.570 0.275 0.000 2.264 48 I HA -0.077 4.093 4.170 0.001 0.000 0.248 48 I C 2.930 179.105 176.117 0.096 0.000 1.111 48 I CA 1.391 62.760 61.300 0.115 0.000 1.382 48 I CB -0.789 37.150 38.000 -0.103 0.000 1.060 48 I HN 0.452 nan 8.210 nan 0.000 0.418 49 G N 0.226 109.011 108.800 -0.025 0.000 2.475 49 G HA2 -0.281 3.679 3.960 0.001 0.000 0.220 49 G HA3 -0.281 3.679 3.960 0.001 0.000 0.220 49 G C 1.380 176.219 174.900 -0.101 0.000 1.125 49 G CA 0.689 45.717 45.100 -0.119 0.000 0.755 49 G HN 0.317 nan 8.290 nan 0.000 0.565 50 Y N -0.389 119.907 120.300 -0.007 0.000 2.421 50 Y HA 0.109 4.660 4.550 0.001 0.000 0.292 50 Y C 1.456 177.139 175.900 -0.362 0.000 1.136 50 Y CA 0.184 58.160 58.100 -0.205 0.000 1.255 50 Y CB -0.283 37.973 38.460 -0.339 0.000 0.991 50 Y HN 0.202 nan 8.280 nan 0.000 0.552 51 F N -0.119 119.900 119.950 0.115 0.000 2.713 51 F HA 0.219 4.746 4.527 0.000 0.000 0.294 51 F C 1.765 177.528 175.800 -0.061 0.000 1.152 51 F CA -0.438 57.567 58.000 0.009 0.000 1.385 51 F CB -0.272 38.714 39.000 -0.023 0.000 0.981 51 F HN -0.119 nan 8.300 nan 0.000 0.514 52 K N 1.107 121.540 120.400 0.055 0.000 2.160 52 K HA -0.241 4.079 4.320 0.001 0.000 0.206 52 K C 2.385 178.995 176.600 0.016 0.000 1.047 52 K CA 1.417 57.712 56.287 0.013 0.000 0.930 52 K CB -0.033 32.463 32.500 -0.007 0.000 0.720 52 K HN 0.275 nan 8.250 nan 0.000 0.450 53 R N 0.637 121.153 120.500 0.026 0.000 2.152 53 R HA -0.072 4.268 4.340 0.001 0.000 0.232 53 R C 1.909 178.229 176.300 0.033 0.000 1.117 53 R CA 1.048 57.164 56.100 0.026 0.000 0.981 53 R CB -0.105 30.212 30.300 0.028 0.000 0.870 53 R HN 0.264 nan 8.270 nan 0.000 0.451 54 L N -0.038 121.213 121.223 0.045 0.000 2.552 54 L HA 0.133 4.473 4.340 0.001 0.000 0.227 54 L C 1.391 178.264 176.870 0.004 0.000 1.146 54 L CA 0.447 55.308 54.840 0.034 0.000 0.858 54 L CB -0.517 41.565 42.059 0.039 0.000 0.969 54 L HN 0.526 nan 8.230 nan 0.000 0.451 55 G N 0.774 109.569 108.800 -0.009 0.000 2.498 55 G HA2 -0.333 3.627 3.960 0.001 0.000 0.245 55 G HA3 -0.333 3.627 3.960 0.001 0.000 0.245 55 G C -0.323 174.544 174.900 -0.055 0.000 1.204 55 G CA 0.046 45.132 45.100 -0.024 0.000 0.933 55 G HN 0.283 nan 8.290 nan 0.000 0.574 56 D N 1.417 121.788 120.400 -0.049 0.000 2.435 56 D HA 0.361 5.001 4.640 0.001 0.000 0.230 56 D C 1.989 178.241 176.300 -0.079 0.000 1.215 56 D CA 0.555 54.515 54.000 -0.066 0.000 0.947 56 D CB 0.584 41.359 40.800 -0.041 0.000 1.048 56 D HN 1.135 nan 8.370 nan 0.000 0.512 57 V N 1.900 121.721 119.914 -0.155 0.000 2.913 57 V HA -0.147 3.973 4.120 0.001 0.000 0.260 57 V C 1.864 177.918 176.094 -0.066 0.000 1.098 57 V CA 1.562 63.762 62.300 -0.167 0.000 1.121 57 V CB -0.995 30.502 31.823 -0.543 0.000 0.714 57 V HN 0.494 nan 8.190 nan 0.000 0.487 58 S N -0.072 115.588 115.700 -0.067 0.000 2.515 58 S HA -0.139 4.332 4.470 0.001 0.000 0.231 58 S C 1.775 176.374 174.600 -0.001 0.000 0.987 58 S CA 1.146 59.334 58.200 -0.019 0.000 0.936 58 S CB -0.560 62.624 63.200 -0.027 0.000 0.766 58 S HN 0.749 nan 8.310 nan 0.000 0.528 59 Q N 1.002 120.799 119.800 -0.005 0.000 2.435 59 Q HA 0.238 4.579 4.340 0.001 0.000 0.207 59 Q C 1.717 177.726 176.000 0.015 0.000 0.956 59 Q CA 0.243 56.047 55.803 0.003 0.000 0.917 59 Q CB -0.456 28.282 28.738 -0.001 0.000 0.997 59 Q HN 0.735 nan 8.270 nan 0.000 0.497 60 G N 1.631 110.449 108.800 0.029 0.000 2.622 60 G HA2 -0.467 3.494 3.960 0.001 0.000 0.307 60 G HA3 -0.467 3.494 3.960 0.001 0.000 0.307 60 G C 0.656 175.576 174.900 0.033 0.000 1.226 60 G CA 0.652 45.775 45.100 0.039 0.000 0.997 60 G HN 0.345 nan 8.290 nan 0.000 0.551 61 M N 1.522 121.135 119.600 0.021 0.000 2.267 61 M HA 0.207 4.687 4.480 0.001 0.000 0.263 61 M C 2.675 178.987 176.300 0.019 0.000 1.063 61 M CA 2.718 58.029 55.300 0.018 0.000 1.090 61 M CB -0.681 31.923 32.600 0.007 0.000 1.392 61 M HN 1.215 nan 8.290 nan 0.000 0.422 62 A N -0.327 122.502 122.820 0.016 0.000 2.119 62 A HA -0.042 4.278 4.320 0.001 0.000 0.217 62 A C 1.208 178.803 177.584 0.017 0.000 1.153 62 A CA 0.678 52.724 52.037 0.013 0.000 0.692 62 A CB -0.847 18.158 19.000 0.009 0.000 0.799 62 A HN 0.574 nan 8.150 nan 0.000 0.458 63 N N 0.907 119.621 118.700 0.023 0.000 2.402 63 N HA 0.031 4.772 4.740 0.001 0.000 0.252 63 N C -0.396 175.137 175.510 0.038 0.000 1.118 63 N CA -0.131 52.935 53.050 0.026 0.000 0.945 63 N CB 0.578 39.081 38.487 0.026 0.000 1.147 63 N HN 0.165 nan 8.380 nan 0.000 0.495 64 D N 3.503 123.924 120.400 0.034 0.000 2.123 64 D HA -0.160 4.481 4.640 0.001 0.000 0.196 64 D C 1.165 177.500 176.300 0.059 0.000 0.992 64 D CA 1.424 55.449 54.000 0.041 0.000 0.833 64 D CB 0.418 41.238 40.800 0.033 0.000 0.954 64 D HN 0.615 nan 8.370 nan 0.000 0.455 65 K N 0.056 120.492 120.400 0.060 0.000 2.097 65 K HA -0.099 4.222 4.320 0.001 0.000 0.205 65 K C 2.080 178.753 176.600 0.123 0.000 1.050 65 K CA 0.315 56.651 56.287 0.082 0.000 0.938 65 K CB -0.121 32.418 32.500 0.065 0.000 0.718 65 K HN 0.032 nan 8.250 nan 0.000 0.442 66 L N 1.507 122.794 121.223 0.107 0.000 2.093 66 L HA -0.110 4.230 4.340 0.001 0.000 0.208 66 L C 2.325 179.291 176.870 0.160 0.000 1.085 66 L CA 1.562 56.490 54.840 0.146 0.000 0.755 66 L CB -0.341 41.784 42.059 0.111 0.000 0.904 66 L HN 0.010 nan 8.230 nan 0.000 0.435 67 R N -0.824 119.739 120.500 0.104 0.000 2.075 67 R HA -0.098 4.242 4.340 0.001 0.000 0.232 67 R C 2.183 178.537 176.300 0.090 0.000 1.126 67 R CA 1.326 57.474 56.100 0.080 0.000 0.963 67 R CB -0.730 29.602 30.300 0.054 0.000 0.858 67 R HN 0.524 nan 8.270 nan 0.000 0.435 68 G N -0.619 108.242 108.800 0.102 0.000 2.418 68 G HA2 -0.347 3.614 3.960 0.001 0.000 0.217 68 G HA3 -0.347 3.614 3.960 0.001 0.000 0.217 68 G C 1.246 176.219 174.900 0.122 0.000 1.158 68 G CA 1.309 46.469 45.100 0.100 0.000 0.771 68 G HN 0.531 nan 8.290 nan 0.000 0.545 69 H N 0.865 119.984 119.070 0.082 0.000 2.321 69 H HA 0.005 4.562 4.556 0.001 0.000 0.300 69 H C 2.692 178.070 175.328 0.084 0.000 1.087 69 H CA 2.038 58.146 56.048 0.101 0.000 1.319 69 H CB -0.114 29.728 29.762 0.134 0.000 1.379 69 H HN 0.272 nan 8.280 nan 0.000 0.501 70 S N -0.010 115.687 115.700 -0.005 0.000 2.368 70 S HA -0.097 4.373 4.470 0.001 0.000 0.225 70 S C 2.277 176.832 174.600 -0.075 0.000 1.030 70 S CA 1.319 59.471 58.200 -0.079 0.000 0.999 70 S CB -0.210 63.001 63.200 0.019 0.000 0.844 70 S HN 0.406 nan 8.310 nan 0.000 0.459 71 I N 1.412 121.984 120.570 0.004 0.000 2.179 71 I HA -0.184 3.986 4.170 0.001 0.000 0.242 71 I C 2.478 178.683 176.117 0.146 0.000 1.088 71 I CA 1.179 62.522 61.300 0.072 0.000 1.357 71 I CB -0.815 37.259 38.000 0.123 0.000 1.051 71 I HN 0.266 nan 8.210 nan 0.000 0.409 72 T N 1.384 115.991 114.554 0.088 0.000 2.788 72 T HA -0.195 4.155 4.350 0.001 0.000 0.268 72 T C 1.954 176.659 174.700 0.008 0.000 1.044 72 T CA 1.249 63.410 62.100 0.102 0.000 1.139 72 T CB -0.366 68.525 68.868 0.039 0.000 0.867 72 T HN 0.332 nan 8.240 nan 0.000 0.454 73 L N 0.405 121.533 121.223 -0.159 0.000 2.083 73 L HA -0.098 4.242 4.340 0.001 0.000 0.209 73 L C 2.247 179.016 176.870 -0.168 0.000 1.083 73 L CA 1.351 56.059 54.840 -0.220 0.000 0.752 73 L CB -0.336 41.547 42.059 -0.294 0.000 0.899 73 L HN 0.183 nan 8.230 nan 0.000 0.433 74 M N -1.334 118.210 119.600 -0.092 0.000 2.296 74 M HA -0.197 4.284 4.480 0.001 0.000 0.265 74 M C 2.075 178.313 176.300 -0.105 0.000 1.064 74 M CA 1.572 56.845 55.300 -0.045 0.000 1.109 74 M CB -1.134 31.427 32.600 -0.064 0.000 1.396 74 M HN 0.307 nan 8.290 nan 0.000 0.430 75 Y N 0.146 120.430 120.300 -0.025 0.000 2.516 75 Y HA 0.040 4.591 4.550 0.001 0.000 0.291 75 Y C 2.467 178.265 175.900 -0.170 0.000 1.131 75 Y CA 0.992 59.078 58.100 -0.024 0.000 1.281 75 Y CB -0.620 37.843 38.460 0.005 0.000 1.013 75 Y HN 0.248 nan 8.280 nan 0.000 0.554 76 A N -0.233 122.436 122.820 -0.252 0.000 1.929 76 A HA -0.081 4.240 4.320 0.001 0.000 0.216 76 A C 2.103 179.114 177.584 -0.954 0.000 1.176 76 A CA 1.135 52.733 52.037 -0.732 0.000 0.628 76 A CB -0.821 17.448 19.000 -1.217 0.000 0.816 76 A HN 0.443 nan 8.150 nan 0.000 0.444 77 L N -0.954 119.874 121.223 -0.659 0.000 2.109 77 L HA -0.184 4.156 4.340 0.001 0.000 0.207 77 L C 2.784 179.230 176.870 -0.706 0.000 1.086 77 L CA 1.507 55.975 54.840 -0.621 0.000 0.760 77 L CB -0.423 41.342 42.059 -0.489 0.000 0.910 77 L HN 0.476 nan 8.230 nan 0.000 0.437 78 Q N 0.734 120.219 119.800 -0.524 0.000 2.084 78 Q HA -0.235 4.105 4.340 0.001 0.000 0.202 78 Q C 2.001 177.903 176.000 -0.164 0.000 0.978 78 Q CA 1.812 57.444 55.803 -0.283 0.000 0.844 78 Q CB -0.261 28.531 28.738 0.089 0.000 0.898 78 Q HN 0.328 nan 8.270 nan 0.000 0.426 79 N N -0.537 118.081 118.700 -0.137 0.000 2.043 79 N HA -0.159 4.582 4.740 0.001 0.000 0.193 79 N C 1.383 176.928 175.510 0.059 0.000 1.037 79 N CA 1.590 54.630 53.050 -0.016 0.000 0.851 79 N CB -0.383 38.111 38.487 0.011 0.000 1.027 79 N HN 0.255 nan 8.380 nan 0.000 0.422 80 F N 1.424 121.329 119.950 -0.075 0.000 2.095 80 F HA -0.120 4.407 4.527 0.000 0.000 0.298 80 F C 2.396 178.096 175.800 -0.168 0.000 1.104 80 F CA 0.397 58.333 58.000 -0.106 0.000 1.232 80 F CB -0.951 37.966 39.000 -0.139 0.000 0.987 80 F HN 0.055 nan 8.300 nan 0.000 0.475 81 I N 0.215 120.740 120.570 -0.076 0.000 2.208 81 I HA -0.261 3.910 4.170 0.001 0.000 0.245 81 I C 1.915 177.999 176.117 -0.054 0.000 1.097 81 I CA 1.521 62.724 61.300 -0.162 0.000 1.363 81 I CB -1.256 36.524 38.000 -0.366 0.000 1.051 81 I HN 0.100 nan 8.210 nan 0.000 0.413 82 D N 0.429 120.820 120.400 -0.014 0.000 2.264 82 D HA -0.134 4.506 4.640 0.001 0.000 0.208 82 D C 1.904 178.224 176.300 0.034 0.000 0.966 82 D CA 0.760 54.777 54.000 0.029 0.000 0.864 82 D CB -0.037 40.795 40.800 0.054 0.000 0.933 82 D HN 0.381 nan 8.370 nan 0.000 0.499 83 Q N -0.167 119.659 119.800 0.042 0.000 2.319 83 Q HA 0.167 4.508 4.340 0.001 0.000 0.202 83 Q C 2.184 178.187 176.000 0.005 0.000 0.896 83 Q CA -0.126 55.701 55.803 0.039 0.000 0.942 83 Q CB 0.273 29.055 28.738 0.073 0.000 1.083 83 Q HN 0.376 nan 8.270 nan 0.000 0.510 84 L N 0.632 121.845 121.223 -0.017 0.000 2.187 84 L HA -0.202 4.139 4.340 0.001 0.000 0.213 84 L C 1.415 178.268 176.870 -0.029 0.000 1.100 84 L CA 1.040 55.854 54.840 -0.044 0.000 0.765 84 L CB -0.235 41.785 42.059 -0.066 0.000 0.904 84 L HN 0.115 nan 8.230 nan 0.000 0.437 85 D N -0.392 120.002 120.400 -0.010 0.000 2.224 85 D HA -0.091 4.550 4.640 0.001 0.000 0.205 85 D C 0.887 177.186 176.300 -0.001 0.000 0.965 85 D CA 0.904 54.902 54.000 -0.004 0.000 0.852 85 D CB -0.042 40.761 40.800 0.006 0.000 0.947 85 D HN 0.172 nan 8.370 nan 0.000 0.494 86 N N 0.015 118.716 118.700 0.002 0.000 2.569 86 N HA 0.133 4.873 4.740 0.001 0.000 0.254 86 N C -2.181 173.333 175.510 0.006 0.000 1.004 86 N CA -1.817 51.237 53.050 0.008 0.000 0.904 86 N CB 2.245 40.741 38.487 0.015 0.000 1.165 86 N HN -0.285 nan 8.380 nan 0.000 0.513 87 P HA -0.105 nan 4.420 nan 0.000 0.216 87 P C 0.573 177.890 177.300 0.028 0.000 1.150 87 P CA 1.139 64.244 63.100 0.008 0.000 0.843 87 P CB 0.479 32.197 31.700 0.030 0.000 0.787 88 D N -0.823 119.610 120.400 0.055 0.000 2.144 88 D HA -0.137 4.504 4.640 0.001 0.000 0.199 88 D C 1.366 177.692 176.300 0.043 0.000 0.984 88 D CA 1.124 55.172 54.000 0.080 0.000 0.834 88 D CB -0.491 40.351 40.800 0.070 0.000 0.955 88 D HN 0.205 nan 8.370 nan 0.000 0.465 89 D N 0.303 120.720 120.400 0.029 0.000 2.194 89 D HA -0.071 4.569 4.640 0.001 0.000 0.204 89 D C 2.185 178.500 176.300 0.025 0.000 0.964 89 D CA 0.090 54.107 54.000 0.028 0.000 0.846 89 D CB -0.164 40.655 40.800 0.032 0.000 0.962 89 D HN 0.129 nan 8.370 nan 0.000 0.490 90 L N 0.705 121.930 121.223 0.003 0.000 2.046 90 L HA -0.122 4.218 4.340 0.001 0.000 0.208 90 L C 2.142 178.969 176.870 -0.071 0.000 1.077 90 L CA 1.335 56.162 54.840 -0.022 0.000 0.747 90 L CB -0.482 41.532 42.059 -0.076 0.000 0.896 90 L HN -0.154 nan 8.230 nan 0.000 0.432 91 V N -0.113 119.737 119.914 -0.107 0.000 2.343 91 V HA -0.352 3.768 4.120 0.001 0.000 0.247 91 V C 2.895 178.923 176.094 -0.109 0.000 1.051 91 V CA 1.754 63.942 62.300 -0.188 0.000 1.036 91 V CB -0.986 30.651 31.823 -0.311 0.000 0.654 91 V HN 0.872 nan 8.190 nan 0.000 0.451 92 C N 0.497 119.774 119.300 -0.038 0.000 2.432 92 C HA -0.024 4.436 4.460 0.001 0.000 0.280 92 C C 2.594 177.579 174.990 -0.008 0.000 1.353 92 C CA 0.708 59.716 59.018 -0.018 0.000 1.766 92 C CB -1.507 26.234 27.740 0.002 0.000 1.924 92 C HN 0.495 nan 8.230 nan 0.000 0.509 93 V N -0.070 119.871 119.914 0.045 0.000 2.649 93 V HA 0.027 4.148 4.120 0.001 0.000 0.248 93 V C 2.418 178.664 176.094 0.253 0.000 1.054 93 V CA 1.751 64.120 62.300 0.116 0.000 1.073 93 V CB -1.298 30.679 31.823 0.257 0.000 0.699 93 V HN 0.391 nan 8.190 nan 0.000 0.463 94 V N 1.083 121.102 119.914 0.175 0.000 2.343 94 V HA -0.216 3.904 4.120 0.001 0.000 0.247 94 V C 2.802 178.934 176.094 0.064 0.000 1.051 94 V CA 2.517 64.878 62.300 0.102 0.000 1.036 94 V CB -0.739 30.945 31.823 -0.231 0.000 0.654 94 V HN 0.621 nan 8.190 nan 0.000 0.451 95 E N -0.261 119.926 120.200 -0.023 0.000 2.150 95 E HA -0.223 4.127 4.350 0.001 0.000 0.193 95 E C 2.280 178.867 176.600 -0.022 0.000 0.985 95 E CA 0.808 57.184 56.400 -0.040 0.000 0.814 95 E CB -0.147 29.517 29.700 -0.061 0.000 0.752 95 E HN 0.366 nan 8.360 nan 0.000 0.466 96 K N 0.898 121.262 120.400 -0.060 0.000 2.026 96 K HA -0.138 4.183 4.320 0.001 0.000 0.208 96 K C 1.795 178.313 176.600 -0.137 0.000 1.048 96 K CA 1.260 57.448 56.287 -0.165 0.000 0.929 96 K CB -0.212 32.089 32.500 -0.332 0.000 0.713 96 K HN 0.070 nan 8.250 nan 0.000 0.439 97 F N 1.077 121.108 119.950 0.135 0.000 2.325 97 F HA 0.007 4.535 4.527 0.001 0.000 0.299 97 F C 2.433 178.371 175.800 0.230 0.000 1.090 97 F CA 0.839 58.965 58.000 0.209 0.000 1.392 97 F CB -0.736 38.445 39.000 0.302 0.000 1.053 97 F HN 0.106 nan 8.300 nan 0.000 0.521 98 A N -0.095 122.865 122.820 0.232 0.000 1.902 98 A HA -0.125 4.195 4.320 0.001 0.000 0.217 98 A C 2.390 180.041 177.584 0.112 0.000 1.181 98 A CA 1.846 53.935 52.037 0.087 0.000 0.623 98 A CB -1.189 17.787 19.000 -0.039 0.000 0.818 98 A HN 0.162 nan 8.150 nan 0.000 0.443 99 V N 0.773 120.731 119.914 0.074 0.000 2.343 99 V HA -0.321 3.799 4.120 0.001 0.000 0.247 99 V C 2.125 178.250 176.094 0.051 0.000 1.051 99 V CA 2.316 64.640 62.300 0.040 0.000 1.036 99 V CB -1.226 30.600 31.823 0.004 0.000 0.654 99 V HN 0.663 nan 8.190 nan 0.000 0.451 100 N N -0.746 118.005 118.700 0.084 0.000 2.205 100 N HA -0.194 4.547 4.740 0.001 0.000 0.186 100 N C 1.705 177.144 175.510 -0.119 0.000 1.015 100 N CA 1.471 54.526 53.050 0.008 0.000 0.862 100 N CB -0.164 38.365 38.487 0.069 0.000 0.986 100 N HN 0.636 nan 8.380 nan 0.000 0.429 101 H N -0.372 118.742 119.070 0.074 0.000 2.486 101 H HA 0.213 4.769 4.556 0.001 0.000 0.287 101 H C 1.780 177.100 175.328 -0.013 0.000 1.010 101 H CA 0.377 56.449 56.048 0.041 0.000 1.324 101 H CB 0.219 30.032 29.762 0.085 0.000 1.446 101 H HN 0.127 nan 8.280 nan 0.000 0.537 102 I N 0.642 121.264 120.570 0.085 0.000 2.286 102 I HA -0.243 3.927 4.170 0.001 0.000 0.248 102 I C 2.251 178.374 176.117 0.011 0.000 1.115 102 I CA 1.733 63.052 61.300 0.032 0.000 1.392 102 I CB -0.312 37.698 38.000 0.017 0.000 1.065 102 I HN 0.415 nan 8.210 nan 0.000 0.418 103 T N -1.742 112.813 114.554 0.002 0.000 3.007 103 T HA -0.116 4.234 4.350 0.001 0.000 0.270 103 T C 1.751 176.440 174.700 -0.018 0.000 1.107 103 T CA 0.801 62.896 62.100 -0.008 0.000 1.118 103 T CB -0.193 68.667 68.868 -0.013 0.000 0.889 103 T HN 0.101 nan 8.240 nan 0.000 0.506 104 R N 0.675 121.150 120.500 -0.041 0.000 2.359 104 R HA 0.328 4.668 4.340 0.001 0.000 0.231 104 R C 0.348 176.613 176.300 -0.059 0.000 0.913 104 R CA -0.202 55.859 56.100 -0.065 0.000 1.075 104 R CB -0.125 30.085 30.300 -0.149 0.000 1.087 104 R HN 0.178 nan 8.270 nan 0.000 0.515 105 K N 0.302 120.689 120.400 -0.023 0.000 3.117 105 K HA -0.159 4.162 4.320 0.001 0.000 0.269 105 K C -0.665 175.899 176.600 -0.061 0.000 1.098 105 K CA 0.580 56.869 56.287 0.003 0.000 0.785 105 K CB -1.415 31.132 32.500 0.078 0.000 1.242 105 K HN 0.134 nan 8.250 nan 0.000 0.491 106 I N 1.608 122.123 120.570 -0.090 0.000 2.315 106 I HA 0.084 4.255 4.170 0.001 0.000 0.291 106 I C 1.472 177.596 176.117 0.012 0.000 1.006 106 I CA -0.271 60.969 61.300 -0.100 0.000 1.265 106 I CB 1.116 39.113 38.000 -0.005 0.000 1.387 106 I HN 0.167 nan 8.210 nan 0.000 0.475 107 S N 4.951 120.669 115.700 0.030 0.000 2.669 107 S HA 0.522 4.993 4.470 0.001 0.000 0.270 107 S C 1.266 175.907 174.600 0.067 0.000 1.225 107 S CA -0.061 58.165 58.200 0.044 0.000 0.991 107 S CB 1.605 64.838 63.200 0.054 0.000 0.987 107 S HN 0.674 nan 8.310 nan 0.000 0.552 108 A N 1.129 123.973 122.820 0.039 0.000 1.933 108 A HA 0.159 4.479 4.320 0.001 0.000 0.218 108 A C 2.363 180.010 177.584 0.104 0.000 1.175 108 A CA 1.775 53.839 52.037 0.046 0.000 0.628 108 A CB -1.685 17.318 19.000 0.005 0.000 0.814 108 A HN 1.321 nan 8.150 nan 0.000 0.444 109 A N -0.368 122.502 122.820 0.083 0.000 1.898 109 A HA -0.154 4.167 4.320 0.001 0.000 0.216 109 A C 1.966 179.613 177.584 0.106 0.000 1.181 109 A CA 1.561 53.649 52.037 0.085 0.000 0.620 109 A CB -0.444 18.597 19.000 0.069 0.000 0.819 109 A HN 0.605 nan 8.150 nan 0.000 0.442 110 E N -1.623 118.648 120.200 0.118 0.000 2.152 110 E HA -0.108 4.242 4.350 0.001 0.000 0.192 110 E C 1.707 178.383 176.600 0.127 0.000 0.983 110 E CA 0.766 57.241 56.400 0.124 0.000 0.818 110 E CB -0.200 29.576 29.700 0.127 0.000 0.758 110 E HN 0.686 nan 8.360 nan 0.000 0.467 111 F N 1.298 121.248 119.950 -0.001 0.000 2.171 111 F HA -0.073 4.454 4.527 0.001 0.000 0.300 111 F C 2.177 177.975 175.800 -0.003 0.000 1.090 111 F CA 1.603 59.589 58.000 -0.023 0.000 1.293 111 F CB -0.299 38.658 39.000 -0.071 0.000 1.013 111 F HN -0.046 nan 8.300 nan 0.000 0.486 112 G N -0.146 108.754 108.800 0.168 0.000 2.535 112 G HA2 -0.242 3.718 3.960 0.001 0.000 0.218 112 G HA3 -0.242 3.718 3.960 0.001 0.000 0.218 112 G C 1.606 176.512 174.900 0.011 0.000 1.122 112 G CA 0.418 45.572 45.100 0.090 0.000 0.769 112 G HN 0.334 nan 8.290 nan 0.000 0.549 113 K N -0.514 119.883 120.400 -0.004 0.000 2.442 113 K HA 0.046 4.367 4.320 0.001 0.000 0.198 113 K C 1.904 178.466 176.600 -0.063 0.000 1.042 113 K CA 0.129 56.411 56.287 -0.009 0.000 0.958 113 K CB -0.020 32.498 32.500 0.029 0.000 0.766 113 K HN 0.323 nan 8.250 nan 0.000 0.474 114 I N 1.650 122.135 120.570 -0.141 0.000 2.830 114 I HA -0.165 4.005 4.170 0.001 0.000 0.263 114 I C 1.065 177.116 176.117 -0.110 0.000 1.230 114 I CA 1.098 62.289 61.300 -0.182 0.000 1.480 114 I CB -0.224 37.573 38.000 -0.338 0.000 1.095 114 I HN 0.141 nan 8.210 nan 0.000 0.455 115 N N -0.008 118.660 118.700 -0.054 0.000 2.166 115 N HA -0.145 4.596 4.740 0.001 0.000 0.186 115 N C 1.945 177.447 175.510 -0.013 0.000 1.019 115 N CA 1.097 54.143 53.050 -0.007 0.000 0.856 115 N CB -0.382 38.121 38.487 0.027 0.000 0.993 115 N HN 0.495 nan 8.380 nan 0.000 0.426 116 G N 1.619 110.406 108.800 -0.022 0.000 2.433 116 G HA2 -0.154 3.807 3.960 0.001 0.000 0.216 116 G HA3 -0.154 3.807 3.960 0.001 0.000 0.216 116 G C -0.795 174.080 174.900 -0.041 0.000 1.186 116 G CA 0.608 45.697 45.100 -0.019 0.000 0.779 116 G HN 0.270 nan 8.290 nan 0.000 0.543 117 P HA -0.033 nan 4.420 nan 0.000 0.215 117 P C 1.938 179.172 177.300 -0.110 0.000 1.153 117 P CA 0.701 63.741 63.100 -0.100 0.000 0.853 117 P CB -0.037 31.577 31.700 -0.143 0.000 0.788 118 I N -0.530 119.971 120.570 -0.115 0.000 2.226 118 I HA -0.274 3.896 4.170 0.001 0.000 0.245 118 I C 2.442 178.499 176.117 -0.101 0.000 1.100 118 I CA 1.538 62.748 61.300 -0.149 0.000 1.374 118 I CB -0.408 37.511 38.000 -0.134 0.000 1.057 118 I HN -0.050 nan 8.210 nan 0.000 0.413 119 K N 1.321 121.700 120.400 -0.035 0.000 2.057 119 K HA -0.204 4.116 4.320 0.001 0.000 0.207 119 K C 2.110 178.709 176.600 -0.002 0.000 1.049 119 K CA 1.465 57.758 56.287 0.010 0.000 0.931 119 K CB 0.069 32.587 32.500 0.030 0.000 0.714 119 K HN 0.207 nan 8.250 nan 0.000 0.440 120 K N 0.018 120.403 120.400 -0.025 0.000 2.057 120 K HA -0.086 4.235 4.320 0.001 0.000 0.206 120 K C 1.993 178.569 176.600 -0.039 0.000 1.050 120 K CA 1.300 57.571 56.287 -0.026 0.000 0.935 120 K CB 0.024 32.502 32.500 -0.036 0.000 0.715 120 K HN -0.008 nan 8.250 nan 0.000 0.439 121 V N 1.915 121.785 119.914 -0.073 0.000 2.358 121 V HA -0.214 3.906 4.120 0.001 0.000 0.246 121 V C 2.227 178.280 176.094 -0.068 0.000 1.047 121 V CA 1.455 63.700 62.300 -0.092 0.000 1.035 121 V CB -0.385 31.349 31.823 -0.147 0.000 0.658 121 V HN 0.264 nan 8.190 nan 0.000 0.452 122 L N 0.116 121.299 121.223 -0.065 0.000 2.017 122 L HA -0.170 4.170 4.340 0.001 0.000 0.208 122 L C 2.755 179.695 176.870 0.118 0.000 1.073 122 L CA 1.665 56.511 54.840 0.011 0.000 0.745 122 L CB -0.777 41.302 42.059 0.033 0.000 0.894 122 L HN 0.363 nan 8.230 nan 0.000 0.432 123 A N 0.033 122.897 122.820 0.073 0.000 1.940 123 A HA -0.241 4.079 4.320 0.001 0.000 0.219 123 A C 2.457 180.060 177.584 0.031 0.000 1.176 123 A CA 2.050 54.123 52.037 0.061 0.000 0.631 123 A CB -0.739 18.284 19.000 0.039 0.000 0.814 123 A HN 0.555 nan 8.150 nan 0.000 0.446 124 S N -0.829 114.880 115.700 0.015 0.000 2.474 124 S HA -0.042 4.428 4.470 0.001 0.000 0.235 124 S C 1.166 175.768 174.600 0.002 0.000 0.997 124 S CA 1.110 59.308 58.200 -0.003 0.000 0.949 124 S CB -0.061 63.127 63.200 -0.020 0.000 0.766 124 S HN 0.456 nan 8.310 nan 0.000 0.517 125 K N 1.289 121.716 120.400 0.046 0.000 2.399 125 K HA 0.275 4.596 4.320 0.001 0.000 0.204 125 K C 0.192 176.775 176.600 -0.029 0.000 1.023 125 K CA -0.148 56.182 56.287 0.073 0.000 1.127 125 K CB -0.400 32.224 32.500 0.207 0.000 0.856 125 K HN 0.313 nan 8.250 nan 0.000 0.514 126 N N 0.604 119.262 118.700 -0.069 0.000 2.776 126 N HA -0.181 4.560 4.740 0.001 0.000 0.249 126 N C -1.491 173.801 175.510 -0.363 0.000 1.111 126 N CA 0.396 53.329 53.050 -0.195 0.000 0.711 126 N CB -1.609 36.723 38.487 -0.258 0.000 1.065 126 N HN 0.127 nan 8.380 nan 0.000 0.556 127 F N 0.257 120.164 119.950 -0.072 0.000 2.402 127 F HA 0.577 5.105 4.527 0.001 0.000 0.355 127 F C 1.544 177.411 175.800 0.113 0.000 1.123 127 F CA 0.035 57.987 58.000 -0.081 0.000 1.021 127 F CB 1.444 40.285 39.000 -0.264 0.000 1.160 127 F HN 0.015 nan 8.300 nan 0.000 0.451 128 G N 1.782 110.798 108.800 0.360 0.000 2.494 128 G HA2 0.064 4.025 3.960 0.001 0.000 0.270 128 G HA3 0.064 4.025 3.960 0.001 0.000 0.270 128 G C 0.397 175.462 174.900 0.275 0.000 1.423 128 G CA -0.348 44.907 45.100 0.258 0.000 1.055 128 G HN 0.544 nan 8.290 nan 0.000 0.536 129 D N -0.766 119.731 120.400 0.163 0.000 2.158 129 D HA -0.141 4.499 4.640 0.001 0.000 0.197 129 D C 2.146 178.510 176.300 0.107 0.000 0.995 129 D CA 1.235 55.308 54.000 0.122 0.000 0.846 129 D CB 0.041 40.885 40.800 0.073 0.000 0.941 129 D HN 0.498 nan 8.370 nan 0.000 0.456 130 K N -0.365 120.075 120.400 0.066 0.000 2.044 130 K HA -0.220 4.100 4.320 0.001 0.000 0.210 130 K C 1.821 178.354 176.600 -0.113 0.000 1.049 130 K CA 1.276 57.515 56.287 -0.081 0.000 0.927 130 K CB -0.232 32.135 32.500 -0.221 0.000 0.713 130 K HN 0.229 nan 8.250 nan 0.000 0.443 131 Y N 0.141 120.553 120.300 0.186 0.000 2.263 131 Y HA -0.016 4.534 4.550 0.000 0.000 0.292 131 Y C 2.407 178.486 175.900 0.299 0.000 1.130 131 Y CA 0.960 59.212 58.100 0.253 0.000 1.179 131 Y CB -0.376 38.279 38.460 0.325 0.000 0.998 131 Y HN 0.203 nan 8.280 nan 0.000 0.532 132 A N 0.543 123.573 122.820 0.350 0.000 1.933 132 A HA -0.196 4.124 4.320 0.001 0.000 0.218 132 A C 2.010 179.724 177.584 0.217 0.000 1.175 132 A CA 1.874 54.069 52.037 0.265 0.000 0.628 132 A CB -0.595 18.506 19.000 0.168 0.000 0.814 132 A HN 0.428 nan 8.150 nan 0.000 0.444 133 N N 0.436 119.220 118.700 0.140 0.000 2.244 133 N HA -0.067 4.673 4.740 0.001 0.000 0.183 133 N C 1.875 177.418 175.510 0.054 0.000 1.016 133 N CA 1.380 54.477 53.050 0.078 0.000 0.866 133 N CB -0.500 38.006 38.487 0.033 0.000 0.980 133 N HN 0.478 nan 8.380 nan 0.000 0.430 134 A N 0.258 123.103 122.820 0.042 0.000 1.898 134 A HA -0.106 4.214 4.320 0.001 0.000 0.216 134 A C 1.994 179.511 177.584 -0.112 0.000 1.181 134 A CA 0.942 52.938 52.037 -0.067 0.000 0.620 134 A CB -1.037 17.893 19.000 -0.117 0.000 0.819 134 A HN 0.351 nan 8.150 nan 0.000 0.442 135 W N -0.275 121.042 121.300 0.028 0.000 2.402 135 W HA 0.042 4.702 4.660 0.000 0.000 0.286 135 W C 2.667 179.192 176.519 0.009 0.000 1.221 135 W CA 1.224 58.581 57.345 0.020 0.000 1.257 135 W CB -0.083 29.397 29.460 0.033 0.000 1.120 135 W HN 0.390 nan 8.180 nan 0.000 0.551 136 A N 0.272 123.209 122.820 0.194 0.000 1.972 136 A HA -0.187 4.133 4.320 0.001 0.000 0.219 136 A C 1.920 179.537 177.584 0.054 0.000 1.169 136 A CA 1.484 53.592 52.037 0.119 0.000 0.635 136 A CB -0.489 18.564 19.000 0.088 0.000 0.810 136 A HN 0.267 nan 8.150 nan 0.000 0.446 137 K N -0.988 119.413 120.400 0.003 0.000 2.155 137 K HA -0.050 4.270 4.320 0.001 0.000 0.203 137 K C 1.843 178.394 176.600 -0.082 0.000 1.052 137 K CA 1.118 57.378 56.287 -0.046 0.000 0.948 137 K CB -0.263 32.192 32.500 -0.074 0.000 0.728 137 K HN 0.416 nan 8.250 nan 0.000 0.448 138 L N 0.944 122.104 121.223 -0.106 0.000 2.072 138 L HA -0.096 4.244 4.340 0.001 0.000 0.205 138 L C 1.959 178.783 176.870 -0.077 0.000 1.079 138 L CA 1.387 56.133 54.840 -0.157 0.000 0.752 138 L CB -0.329 41.587 42.059 -0.238 0.000 0.906 138 L HN -0.161 nan 8.230 nan 0.000 0.436 139 V N 0.358 120.310 119.914 0.062 0.000 2.490 139 V HA -0.275 3.845 4.120 0.001 0.000 0.250 139 V C 2.789 178.931 176.094 0.079 0.000 1.061 139 V CA 1.488 63.885 62.300 0.161 0.000 1.064 139 V CB -1.328 30.622 31.823 0.212 0.000 0.670 139 V HN 0.603 nan 8.190 nan 0.000 0.461 140 A N -0.364 122.465 122.820 0.015 0.000 2.070 140 A HA -0.116 4.205 4.320 0.001 0.000 0.220 140 A C 2.325 179.857 177.584 -0.088 0.000 1.159 140 A CA 1.718 53.743 52.037 -0.021 0.000 0.656 140 A CB -0.447 18.539 19.000 -0.022 0.000 0.800 140 A HN 0.379 nan 8.150 nan 0.000 0.453 141 V N -0.556 119.275 119.914 -0.139 0.000 2.453 141 V HA -0.186 3.934 4.120 0.001 0.000 0.247 141 V C 2.510 178.457 176.094 -0.245 0.000 1.048 141 V CA 1.843 64.020 62.300 -0.205 0.000 1.049 141 V CB -0.638 31.023 31.823 -0.271 0.000 0.672 141 V HN 0.378 nan 8.190 nan 0.000 0.457 142 V N -0.378 119.376 119.914 -0.268 0.000 2.358 142 V HA -0.279 3.841 4.120 0.001 0.000 0.246 142 V C 2.441 178.302 176.094 -0.388 0.000 1.047 142 V CA 1.803 63.881 62.300 -0.370 0.000 1.035 142 V CB -0.758 30.767 31.823 -0.496 0.000 0.658 142 V HN 0.552 nan 8.190 nan 0.000 0.452 143 Q N 0.092 119.733 119.800 -0.266 0.000 2.135 143 Q HA -0.187 4.154 4.340 0.001 0.000 0.204 143 Q C 2.353 178.268 176.000 -0.141 0.000 0.981 143 Q CA 1.742 57.438 55.803 -0.178 0.000 0.856 143 Q CB -0.419 28.298 28.738 -0.035 0.000 0.902 143 Q HN 0.679 nan 8.270 nan 0.000 0.425 144 A N 0.587 123.327 122.820 -0.134 0.000 2.067 144 A HA -0.002 4.319 4.320 0.001 0.000 0.219 144 A C 2.027 179.540 177.584 -0.118 0.000 1.158 144 A CA 1.365 53.337 52.037 -0.108 0.000 0.661 144 A CB -0.293 18.641 19.000 -0.110 0.000 0.801 144 A HN 0.362 nan 8.150 nan 0.000 0.452 145 A N -1.133 121.592 122.820 -0.158 0.000 2.308 145 A HA 0.537 4.857 4.320 0.001 0.000 0.217 145 A C 0.884 178.397 177.584 -0.119 0.000 1.216 145 A CA -0.179 51.774 52.037 -0.140 0.000 0.864 145 A CB -0.137 18.766 19.000 -0.162 0.000 0.902 145 A HN 0.407 nan 8.150 nan 0.000 0.499 146 L N 0.000 121.142 121.223 -0.135 0.000 2.949 146 L HA 0.000 4.340 4.340 0.001 0.000 0.249 146 L CA 0.000 54.777 54.840 -0.104 0.000 0.813 146 L CB 0.000 41.973 42.059 -0.144 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502