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 3i55_1_K DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRHPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV 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 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 2 E N 1.388 121.558 120.200 -0.050 0.000 2.344 2 E HA 0.476 4.826 4.350 0.000 0.000 0.270 2 E C -0.255 176.333 176.600 -0.020 0.000 1.021 2 E CA -0.110 56.265 56.400 -0.041 0.000 0.887 2 E CB 1.207 30.867 29.700 -0.068 0.000 0.997 2 E HN 0.599 nan 8.360 nan 0.000 0.429 3 A N 4.708 127.524 122.820 -0.006 0.000 2.613 3 A HA -0.115 4.205 4.320 0.000 0.000 0.230 3 A C 1.008 178.599 177.584 0.012 0.000 1.051 3 A CA 0.221 52.263 52.037 0.008 0.000 0.754 3 A CB 0.284 19.289 19.000 0.009 0.000 0.979 3 A HN 0.919 nan 8.150 nan 0.000 0.510 4 L N 1.777 123.017 121.223 0.028 0.000 2.127 4 L HA 0.170 4.510 4.340 0.000 0.000 0.203 4 L C 1.906 178.798 176.870 0.036 0.000 1.080 4 L CA 1.503 56.367 54.840 0.039 0.000 0.768 4 L CB -0.230 41.863 42.059 0.057 0.000 0.924 4 L HN 1.277 nan 8.230 nan 0.000 0.444 5 G N -0.508 108.311 108.800 0.031 0.000 2.144 5 G HA2 -0.115 3.845 3.960 0.000 0.000 0.218 5 G HA3 -0.115 3.845 3.960 0.000 0.000 0.218 5 G C 0.071 174.990 174.900 0.032 0.000 0.988 5 G CA 0.051 45.168 45.100 0.028 0.000 0.659 5 G HN 0.733 nan 8.290 nan 0.000 0.522 6 A N -0.538 122.305 122.820 0.038 0.000 2.577 6 A HA 0.621 4.941 4.320 0.000 0.000 0.297 6 A C -1.219 176.390 177.584 0.042 0.000 1.060 6 A CA -0.381 51.681 52.037 0.040 0.000 0.697 6 A CB 1.235 20.265 19.000 0.051 0.000 1.281 6 A HN 0.111 nan 8.150 nan 0.000 0.402 7 D N 1.425 121.848 120.400 0.037 0.000 2.277 7 D HA 0.456 5.096 4.640 0.000 0.000 0.249 7 D C -0.370 175.956 176.300 0.042 0.000 1.134 7 D CA 0.482 54.505 54.000 0.037 0.000 0.863 7 D CB 1.644 42.461 40.800 0.030 0.000 1.143 7 D HN 0.253 nan 8.370 nan 0.000 0.458 8 V N 2.249 122.190 119.914 0.046 0.000 2.667 8 V HA 0.349 4.469 4.120 0.000 0.000 0.308 8 V C 0.535 176.653 176.094 0.041 0.000 1.048 8 V CA -0.661 61.667 62.300 0.048 0.000 0.928 8 V CB 2.141 33.996 31.823 0.053 0.000 1.004 8 V HN 0.453 nan 8.190 nan 0.000 0.444 9 T N 3.050 117.626 114.554 0.038 0.000 2.947 9 T HA 0.259 4.609 4.350 0.000 0.000 0.337 9 T C -0.172 174.542 174.700 0.024 0.000 1.139 9 T CA -0.343 61.775 62.100 0.030 0.000 0.992 9 T CB 0.456 69.341 68.868 0.027 0.000 1.043 9 T HN 0.679 nan 8.240 nan 0.000 0.498 10 Q N 1.744 121.552 119.800 0.015 0.000 2.557 10 Q HA 0.148 4.488 4.340 0.000 0.000 0.316 10 Q C 1.400 177.397 176.000 -0.005 0.000 1.130 10 Q CA 0.282 56.082 55.803 -0.006 0.000 1.065 10 Q CB -0.034 28.682 28.738 -0.036 0.000 1.014 10 Q HN 0.811 nan 8.270 nan 0.000 0.397 11 G N 2.952 111.753 108.800 0.000 0.000 3.141 11 G HA2 0.243 4.203 3.960 0.000 0.000 0.218 11 G HA3 0.243 4.203 3.960 0.000 0.000 0.218 11 G C -0.054 174.843 174.900 -0.005 0.000 1.170 11 G CA -0.073 45.030 45.100 0.005 0.000 0.769 11 G HN 0.410 nan 8.290 nan 0.000 0.546 12 L N -0.552 120.657 121.223 -0.023 0.000 2.333 12 L HA 0.650 4.990 4.340 0.000 0.000 0.263 12 L C -0.456 176.390 176.870 -0.041 0.000 1.014 12 L CA -0.959 53.863 54.840 -0.030 0.000 0.820 12 L CB 2.349 44.383 42.059 -0.043 0.000 1.352 12 L HN -0.004 nan 8.230 nan 0.000 0.421 13 E N 0.188 120.370 120.200 -0.030 0.000 2.393 13 E HA 0.319 4.669 4.350 0.000 0.000 0.265 13 E C -1.331 175.243 176.600 -0.045 0.000 0.941 13 E CA -1.087 55.297 56.400 -0.025 0.000 0.801 13 E CB 2.771 32.488 29.700 0.028 0.000 1.313 13 E HN 0.323 nan 8.360 nan 0.000 0.435 14 K N 0.184 120.557 120.400 -0.046 0.000 2.412 14 K HA 0.172 4.492 4.320 0.000 0.000 0.281 14 K C 0.529 177.091 176.600 -0.064 0.000 1.027 14 K CA 1.149 57.406 56.287 -0.050 0.000 0.989 14 K CB 0.147 32.625 32.500 -0.036 0.000 0.935 14 K HN 0.745 nan 8.250 nan 0.000 0.475 15 G N 2.094 110.863 108.800 -0.052 0.000 2.175 15 G HA2 -0.246 3.714 3.960 0.000 0.000 0.244 15 G HA3 -0.246 3.714 3.960 0.000 0.000 0.244 15 G C 0.106 174.979 174.900 -0.045 0.000 0.982 15 G CA 0.215 45.283 45.100 -0.052 0.000 0.641 15 G HN 0.630 nan 8.290 nan 0.000 0.527 16 S N 0.076 115.751 115.700 -0.041 0.000 2.564 16 S HA 0.605 5.075 4.470 0.000 0.000 0.278 16 S C 0.606 175.187 174.600 -0.031 0.000 1.333 16 S CA -0.298 57.883 58.200 -0.032 0.000 1.048 16 S CB 0.419 63.601 63.200 -0.030 0.000 0.900 16 S HN 0.414 nan 8.310 nan 0.000 0.505 17 L N 5.988 127.195 121.223 -0.026 0.000 2.257 17 L HA 0.575 4.915 4.340 0.000 0.000 0.290 17 L C 0.139 176.993 176.870 -0.026 0.000 1.044 17 L CA -0.394 54.431 54.840 -0.025 0.000 0.810 17 L CB 0.530 42.576 42.059 -0.021 0.000 1.193 17 L HN 0.600 nan 8.230 nan 0.000 0.425 18 I N -1.114 119.437 120.570 -0.032 0.000 3.206 18 I HA 0.628 4.798 4.170 0.000 0.000 0.313 18 I C -0.290 175.804 176.117 -0.038 0.000 1.103 18 I CA -0.710 60.569 61.300 -0.037 0.000 0.985 18 I CB 2.273 40.244 38.000 -0.049 0.000 1.240 18 I HN 0.243 nan 8.210 nan 0.000 0.464 19 T N 1.711 116.240 114.554 -0.042 0.000 2.845 19 T HA 0.196 4.546 4.350 0.000 0.000 0.288 19 T C -0.453 174.216 174.700 -0.052 0.000 0.980 19 T CA -0.269 61.807 62.100 -0.040 0.000 1.071 19 T CB 0.901 69.748 68.868 -0.035 0.000 0.941 19 T HN 0.684 nan 8.240 nan 0.000 0.487 20 C N 4.555 123.828 119.300 -0.046 0.000 2.192 20 C HA 0.658 5.118 4.460 0.000 0.000 0.337 20 C C 0.994 175.955 174.990 -0.048 0.000 1.103 20 C CA -0.921 58.066 59.018 -0.051 0.000 1.581 20 C CB -2.363 25.351 27.740 -0.044 0.000 2.070 20 C HN 0.944 nan 8.230 nan 0.000 0.485 21 A N 6.591 129.375 122.820 -0.059 0.000 2.805 21 A HA 0.574 4.894 4.320 0.000 0.000 0.301 21 A C -0.004 177.551 177.584 -0.048 0.000 1.557 21 A CA 0.162 52.168 52.037 -0.053 0.000 1.254 21 A CB -0.263 18.698 19.000 -0.065 0.000 1.114 21 A HN 1.044 nan 8.150 nan 0.000 0.553 22 D N 0.289 120.667 120.400 -0.037 0.000 2.993 22 D HA -0.063 4.577 4.640 0.000 0.000 0.284 22 D C -0.928 175.357 176.300 -0.025 0.000 1.172 22 D CA -0.452 53.529 54.000 -0.031 0.000 0.729 22 D CB -0.443 40.335 40.800 -0.037 0.000 1.270 22 D HN 0.234 nan 8.370 nan 0.000 0.436 23 N N -1.266 117.422 118.700 -0.020 0.000 2.455 23 N HA 0.150 4.890 4.740 0.000 0.000 0.258 23 N C 0.775 176.275 175.510 -0.016 0.000 1.158 23 N CA 0.075 53.116 53.050 -0.016 0.000 0.893 23 N CB 0.186 38.666 38.487 -0.012 0.000 1.173 23 N HN 0.473 nan 8.380 nan 0.000 0.503 24 T N -4.886 109.656 114.554 -0.019 0.000 3.067 24 T HA 0.262 4.612 4.350 0.000 0.000 0.261 24 T C 1.613 176.303 174.700 -0.016 0.000 1.110 24 T CA 0.433 62.522 62.100 -0.018 0.000 1.113 24 T CB -0.122 68.733 68.868 -0.022 0.000 0.917 24 T HN 0.453 nan 8.240 nan 0.000 0.499 25 G N 1.186 109.976 108.800 -0.016 0.000 2.213 25 G HA2 -0.010 3.950 3.960 0.000 0.000 0.226 25 G HA3 -0.010 3.950 3.960 0.000 0.000 0.226 25 G C 0.254 175.145 174.900 -0.016 0.000 0.992 25 G CA -0.270 44.822 45.100 -0.014 0.000 0.632 25 G HN 1.106 nan 8.290 nan 0.000 0.511 26 A N 0.464 123.273 122.820 -0.019 0.000 2.310 26 A HA 0.775 5.095 4.320 0.000 0.000 0.300 26 A C 1.173 178.743 177.584 -0.023 0.000 1.269 26 A CA 0.504 52.528 52.037 -0.021 0.000 0.909 26 A CB 0.311 19.296 19.000 -0.024 0.000 1.144 26 A HN 0.454 nan 8.150 nan 0.000 0.540 27 R N 1.566 122.054 120.500 -0.020 0.000 2.055 27 R HA 0.097 4.437 4.340 0.000 0.000 0.221 27 R C 0.669 176.955 176.300 -0.023 0.000 1.154 27 R CA 0.942 57.030 56.100 -0.020 0.000 0.975 27 R CB 0.099 30.389 30.300 -0.016 0.000 0.869 27 R HN 0.820 nan 8.270 nan 0.000 0.437 28 E N 0.857 121.044 120.200 -0.022 0.000 2.195 28 E HA 0.394 4.744 4.350 0.000 0.000 0.271 28 E C -1.229 175.355 176.600 -0.027 0.000 0.923 28 E CA -0.432 55.954 56.400 -0.024 0.000 0.790 28 E CB 1.155 30.843 29.700 -0.020 0.000 1.155 28 E HN 0.013 nan 8.360 nan 0.000 0.402 29 L N 3.488 124.693 121.223 -0.031 0.000 2.362 29 L HA 0.516 4.856 4.340 0.000 0.000 0.271 29 L C -0.412 176.438 176.870 -0.032 0.000 1.002 29 L CA -0.942 53.878 54.840 -0.033 0.000 0.818 29 L CB 1.982 44.016 42.059 -0.042 0.000 1.298 29 L HN 0.465 nan 8.230 nan 0.000 0.420 30 K N 2.256 122.638 120.400 -0.030 0.000 2.394 30 K HA 0.483 4.803 4.320 0.000 0.000 0.260 30 K C -0.979 175.603 176.600 -0.031 0.000 0.967 30 K CA -0.601 55.669 56.287 -0.029 0.000 0.855 30 K CB 1.772 34.257 32.500 -0.025 0.000 1.101 30 K HN 0.357 nan 8.250 nan 0.000 0.433 31 V N 6.158 126.051 119.914 -0.035 0.000 2.740 31 V HA 0.047 4.167 4.120 0.000 0.000 0.303 31 V C 1.237 177.314 176.094 -0.029 0.000 1.054 31 V CA 0.433 62.712 62.300 -0.035 0.000 1.106 31 V CB 0.923 32.720 31.823 -0.043 0.000 0.957 31 V HN 0.849 nan 8.190 nan 0.000 0.486 32 I N 0.940 121.498 120.570 -0.019 0.000 4.228 32 I HA 0.166 4.336 4.170 0.000 0.000 0.298 32 I C 0.645 176.763 176.117 0.002 0.000 1.206 32 I CA 0.521 61.815 61.300 -0.010 0.000 1.322 32 I CB 0.967 38.965 38.000 -0.003 0.000 1.411 32 I HN 0.626 nan 8.210 nan 0.000 0.454 33 S N -0.118 115.589 115.700 0.011 0.000 2.607 33 S HA 0.546 5.016 4.470 0.000 0.000 0.273 33 S C -0.812 173.811 174.600 0.038 0.000 1.148 33 S CA -0.440 57.780 58.200 0.034 0.000 0.833 33 S CB 3.131 66.363 63.200 0.053 0.000 1.130 33 S HN -0.164 nan 8.310 nan 0.000 0.470 34 V N 2.583 122.536 119.914 0.065 0.000 2.289 34 V HA 0.287 4.407 4.120 0.000 0.000 0.272 34 V C -0.257 175.943 176.094 0.175 0.000 1.026 34 V CA -0.615 61.733 62.300 0.079 0.000 0.807 34 V CB 0.163 31.966 31.823 -0.032 0.000 1.044 34 V HN 0.988 nan 8.190 nan 0.000 0.443 35 H N 3.890 123.005 119.070 0.074 0.000 3.204 35 H HA 0.116 4.672 4.556 0.000 0.000 0.278 35 H C 1.430 176.823 175.328 0.110 0.000 0.879 35 H CA 2.187 58.285 56.048 0.084 0.000 1.410 35 H CB 0.261 30.070 29.762 0.079 0.000 1.322 35 H HN 1.085 nan 8.280 nan 0.000 0.544 36 G N 3.368 112.070 108.800 -0.162 0.000 2.155 36 G HA2 -0.332 3.628 3.960 0.000 0.000 0.257 36 G HA3 -0.332 3.628 3.960 0.000 0.000 0.257 36 G C -0.167 174.769 174.900 0.060 0.000 0.983 36 G CA 0.398 45.455 45.100 -0.072 0.000 0.676 36 G HN 0.793 nan 8.290 nan 0.000 0.528 37 Y N 1.166 121.456 120.300 -0.017 0.000 2.326 37 Y HA 0.631 5.181 4.550 0.000 0.000 0.337 37 Y C 0.101 175.998 175.900 -0.004 0.000 1.023 37 Y CA -0.552 57.551 58.100 0.004 0.000 1.143 37 Y CB 1.830 40.304 38.460 0.022 0.000 1.183 37 Y HN 0.204 nan 8.280 nan 0.000 0.485 38 S N 4.860 120.161 115.700 -0.665 0.000 2.659 38 S HA 0.675 5.145 4.470 0.000 0.000 0.312 38 S C 0.072 174.221 174.600 -0.752 0.000 1.114 38 S CA -0.179 57.735 58.200 -0.476 0.000 1.063 38 S CB 0.180 63.226 63.200 -0.255 0.000 0.996 38 S HN 1.100 nan 8.310 nan 0.000 0.478 39 G N 1.969 110.481 108.800 -0.481 0.000 2.531 39 G HA2 0.557 4.517 3.960 0.000 0.000 0.253 39 G HA3 0.557 4.517 3.960 0.000 0.000 0.253 39 G C -0.070 174.765 174.900 -0.108 0.000 1.439 39 G CA -0.245 44.704 45.100 -0.250 0.000 1.056 39 G HN 0.705 nan 8.290 nan 0.000 0.555 40 T N -1.609 112.936 114.554 -0.015 0.000 2.888 40 T HA 0.464 4.814 4.350 0.000 0.000 0.288 40 T C -0.342 174.367 174.700 0.014 0.000 1.063 40 T CA -0.686 61.408 62.100 -0.010 0.000 1.010 40 T CB 1.313 70.179 68.868 -0.004 0.000 1.214 40 T HN 0.499 nan 8.240 nan 0.000 0.533 41 K N 1.641 122.046 120.400 0.008 0.000 2.401 41 K HA 0.096 4.416 4.320 0.000 0.000 0.278 41 K C 0.263 176.876 176.600 0.022 0.000 1.018 41 K CA 0.171 56.469 56.287 0.017 0.000 0.981 41 K CB 0.057 32.563 32.500 0.010 0.000 0.933 41 K HN 0.675 nan 8.250 nan 0.000 0.477 42 N N 0.886 119.609 118.700 0.038 0.000 2.967 42 N HA -0.220 4.520 4.740 0.000 0.000 0.218 42 N C -0.454 175.075 175.510 0.031 0.000 0.870 42 N CA 1.123 54.197 53.050 0.040 0.000 1.030 42 N CB -0.918 37.577 38.487 0.013 0.000 1.027 42 N HN 0.744 nan 8.380 nan 0.000 0.603 43 R N 1.624 122.147 120.500 0.039 0.000 2.340 43 R HA 0.119 4.459 4.340 0.000 0.000 0.300 43 R C -0.503 175.884 176.300 0.144 0.000 1.069 43 R CA -0.280 55.833 56.100 0.022 0.000 0.984 43 R CB 0.369 30.706 30.300 0.061 0.000 1.003 43 R HN 0.060 nan 8.270 nan 0.000 0.459 44 H N 5.211 124.312 119.070 0.052 0.000 2.899 44 H HA 0.100 4.656 4.556 0.000 0.000 0.303 44 H C -1.890 173.459 175.328 0.033 0.000 1.042 44 H CA -2.289 53.779 56.048 0.035 0.000 1.479 44 H CB 0.379 30.145 29.762 0.007 0.000 1.493 44 H HN 0.456 nan 8.280 nan 0.000 0.534 45 P HA -0.029 nan 4.420 nan 0.000 0.260 45 P C -0.044 177.113 177.300 -0.238 0.000 1.207 45 P CA -0.002 63.110 63.100 0.019 0.000 0.780 45 P CB 0.414 32.175 31.700 0.102 0.000 0.789 46 K N 2.673 122.801 120.400 -0.452 0.000 2.098 46 K HA 0.777 5.097 4.320 0.000 0.000 0.257 46 K C -0.496 175.866 176.600 -0.396 0.000 0.999 46 K CA -1.047 55.050 56.287 -0.317 0.000 0.924 46 K CB 1.174 33.566 32.500 -0.180 0.000 1.028 46 K HN 0.373 nan 8.250 nan 0.000 0.466 47 A N 0.796 123.497 122.820 -0.198 0.000 2.517 47 A HA 0.694 5.014 4.320 0.000 0.000 0.297 47 A C -0.806 176.733 177.584 -0.075 0.000 1.050 47 A CA -0.361 51.590 52.037 -0.143 0.000 0.694 47 A CB 1.909 20.837 19.000 -0.120 0.000 1.277 47 A HN 0.888 nan 8.150 nan 0.000 0.400 48 G N -0.233 108.540 108.800 -0.046 0.000 2.949 48 G HA2 0.588 4.548 3.960 0.000 0.000 0.285 48 G HA3 0.588 4.548 3.960 0.000 0.000 0.285 48 G C -0.685 174.205 174.900 -0.017 0.000 1.395 48 G CA -0.911 44.176 45.100 -0.021 0.000 0.901 48 G HN 1.255 nan 8.290 nan 0.000 0.519 49 L N 0.708 121.925 121.223 -0.009 0.000 2.628 49 L HA 0.345 4.685 4.340 0.000 0.000 0.274 49 L C 1.371 178.250 176.870 0.015 0.000 1.209 49 L CA 1.858 56.686 54.840 -0.021 0.000 0.930 49 L CB 0.166 42.227 42.059 0.003 0.000 1.183 49 L HN 1.467 nan 8.230 nan 0.000 0.492 50 G N 2.576 111.379 108.800 0.004 0.000 2.179 50 G HA2 -0.198 3.762 3.960 0.000 0.000 0.220 50 G HA3 -0.198 3.762 3.960 0.000 0.000 0.220 50 G C -0.200 174.783 174.900 0.139 0.000 0.990 50 G CA -0.026 45.132 45.100 0.097 0.000 0.646 50 G HN 0.647 nan 8.290 nan 0.000 0.517 51 D N 0.203 120.630 120.400 0.044 0.000 2.198 51 D HA 0.446 5.086 4.640 0.000 0.000 0.247 51 D C -0.016 176.278 176.300 -0.010 0.000 1.010 51 D CA -0.378 53.666 54.000 0.073 0.000 0.880 51 D CB 1.748 42.575 40.800 0.045 0.000 1.209 51 D HN 0.222 nan 8.370 nan 0.000 0.451 52 K N 2.400 122.835 120.400 0.060 0.000 2.267 52 K HA 0.361 4.681 4.320 0.000 0.000 0.282 52 K C -0.178 176.431 176.600 0.016 0.000 1.078 52 K CA -0.445 55.818 56.287 -0.040 0.000 0.903 52 K CB 0.263 32.757 32.500 -0.009 0.000 1.111 52 K HN 0.479 nan 8.250 nan 0.000 0.475 53 I N 0.140 120.689 120.570 -0.035 0.000 2.750 53 I HA 0.457 4.627 4.170 0.000 0.000 0.308 53 I C -0.373 175.741 176.117 -0.006 0.000 1.016 53 I CA -0.746 60.552 61.300 -0.003 0.000 1.098 53 I CB 2.169 40.148 38.000 -0.035 0.000 1.279 53 I HN 0.272 nan 8.210 nan 0.000 0.454 54 T N 3.766 118.330 114.554 0.018 0.000 2.909 54 T HA 0.620 4.970 4.350 0.000 0.000 0.286 54 T C -0.256 174.440 174.700 -0.008 0.000 1.002 54 T CA -0.269 61.839 62.100 0.013 0.000 1.074 54 T CB 1.508 70.396 68.868 0.034 0.000 0.984 54 T HN 0.462 nan 8.240 nan 0.000 0.495 55 V N 1.978 121.883 119.914 -0.014 0.000 3.147 55 V HA 0.696 4.816 4.120 0.000 0.000 0.306 55 V C -0.520 175.563 176.094 -0.018 0.000 1.209 55 V CA -1.129 61.158 62.300 -0.022 0.000 1.023 55 V CB 2.528 34.330 31.823 -0.034 0.000 1.059 55 V HN 0.990 nan 8.190 nan 0.000 0.435 56 S N 0.989 116.677 115.700 -0.019 0.000 2.482 56 S HA 0.728 5.198 4.470 0.000 0.000 0.303 56 S C -0.779 173.809 174.600 -0.019 0.000 1.091 56 S CA -0.726 57.465 58.200 -0.016 0.000 1.057 56 S CB 1.693 64.885 63.200 -0.014 0.000 1.031 56 S HN 0.595 nan 8.310 nan 0.000 0.485 57 V N 4.518 124.421 119.914 -0.018 0.000 2.415 57 V HA 0.125 4.245 4.120 0.000 0.000 0.267 57 V C 1.379 177.462 176.094 -0.017 0.000 1.042 57 V CA 0.077 62.366 62.300 -0.019 0.000 1.000 57 V CB -0.324 31.489 31.823 -0.018 0.000 1.015 57 V HN 1.120 nan 8.190 nan 0.000 0.478 58 T N 4.244 118.787 114.554 -0.019 0.000 2.643 58 T HA -0.002 4.348 4.350 0.000 0.000 0.256 58 T C 0.745 175.436 174.700 -0.015 0.000 1.061 58 T CA 1.093 63.183 62.100 -0.017 0.000 1.163 58 T CB 0.046 68.904 68.868 -0.018 0.000 0.865 58 T HN 0.570 nan 8.240 nan 0.000 0.407 59 K N 0.317 120.708 120.400 -0.016 0.000 2.208 59 K HA 0.623 4.943 4.320 0.000 0.000 0.247 59 K C -0.094 176.498 176.600 -0.014 0.000 0.953 59 K CA -0.626 55.653 56.287 -0.014 0.000 0.837 59 K CB 2.183 34.675 32.500 -0.013 0.000 1.131 59 K HN 0.484 nan 8.250 nan 0.000 0.431 60 G N 0.012 108.804 108.800 -0.012 0.000 2.362 60 G HA2 -0.028 3.932 3.960 0.000 0.000 0.288 60 G HA3 -0.028 3.932 3.960 0.000 0.000 0.288 60 G C -0.867 174.027 174.900 -0.010 0.000 1.305 60 G CA -0.809 44.283 45.100 -0.012 0.000 0.910 60 G HN 0.614 nan 8.290 nan 0.000 0.518 61 T N -0.096 114.452 114.554 -0.010 0.000 2.934 61 T HA 0.384 4.734 4.350 0.000 0.000 0.306 61 T C -0.935 173.760 174.700 -0.008 0.000 1.042 61 T CA 0.241 62.336 62.100 -0.009 0.000 1.145 61 T CB 1.258 70.121 68.868 -0.009 0.000 0.982 61 T HN 0.257 nan 8.240 nan 0.000 0.544 62 P HA -0.207 nan 4.420 nan 0.000 0.217 62 P C 1.734 179.030 177.300 -0.007 0.000 1.162 62 P CA 1.323 64.419 63.100 -0.007 0.000 0.901 62 P CB 0.057 31.754 31.700 -0.006 0.000 0.793 63 E N -1.387 118.809 120.200 -0.006 0.000 2.118 63 E HA -0.172 4.178 4.350 0.000 0.000 0.195 63 E C 1.849 178.444 176.600 -0.007 0.000 0.992 63 E CA 1.174 57.571 56.400 -0.006 0.000 0.804 63 E CB -0.522 29.174 29.700 -0.006 0.000 0.741 63 E HN 0.282 nan 8.360 nan 0.000 0.458 64 M N 0.120 119.714 119.600 -0.009 0.000 2.447 64 M HA 0.021 4.501 4.480 0.000 0.000 0.264 64 M C 0.992 177.285 176.300 -0.011 0.000 1.095 64 M CA 0.400 55.694 55.300 -0.010 0.000 1.125 64 M CB -0.348 32.244 32.600 -0.012 0.000 1.389 64 M HN -0.111 nan 8.290 nan 0.000 0.459 65 R N 0.681 121.175 120.500 -0.010 0.000 2.734 65 R HA 0.046 4.386 4.340 0.000 0.000 0.266 65 R C 0.440 176.735 176.300 -0.009 0.000 1.044 65 R CA 0.234 56.328 56.100 -0.010 0.000 1.128 65 R CB 0.358 30.653 30.300 -0.009 0.000 1.010 65 R HN 0.244 nan 8.270 nan 0.000 0.461 66 R N 0.096 120.590 120.500 -0.010 0.000 3.953 66 R HA -0.239 4.101 4.340 0.000 0.000 0.340 66 R C -0.627 175.668 176.300 -0.008 0.000 1.195 66 R CA 0.961 57.056 56.100 -0.009 0.000 0.929 66 R CB -1.277 29.018 30.300 -0.007 0.000 1.402 66 R HN 0.671 nan 8.270 nan 0.000 0.540 67 Q N 0.554 120.349 119.800 -0.009 0.000 2.241 67 Q HA 0.395 4.735 4.340 0.000 0.000 0.254 67 Q C -0.257 175.738 176.000 -0.009 0.000 0.917 67 Q CA -0.489 55.309 55.803 -0.008 0.000 0.919 67 Q CB 2.273 31.005 28.738 -0.009 0.000 1.237 67 Q HN -0.063 nan 8.270 nan 0.000 0.434 68 V N 5.455 125.365 119.914 -0.006 0.000 2.320 68 V HA 0.293 4.413 4.120 0.000 0.000 0.265 68 V C -0.052 176.040 176.094 -0.005 0.000 1.048 68 V CA -0.055 62.242 62.300 -0.005 0.000 0.865 68 V CB -0.204 31.620 31.823 0.000 0.000 1.043 68 V HN 0.557 nan 8.190 nan 0.000 0.474 69 L N 3.399 124.616 121.223 -0.011 0.000 2.256 69 L HA 0.709 5.049 4.340 0.000 0.000 0.261 69 L C -0.067 176.792 176.870 -0.019 0.000 1.022 69 L CA -0.978 53.854 54.840 -0.014 0.000 0.828 69 L CB 2.033 44.080 42.059 -0.021 0.000 1.374 69 L HN 0.387 nan 8.230 nan 0.000 0.436 70 E N -0.057 120.128 120.200 -0.025 0.000 2.222 70 E HA 0.744 5.094 4.350 0.000 0.000 0.272 70 E C -0.866 175.693 176.600 -0.069 0.000 0.982 70 E CA -0.533 55.844 56.400 -0.038 0.000 0.842 70 E CB 2.294 31.972 29.700 -0.036 0.000 1.144 70 E HN 0.650 nan 8.360 nan 0.000 0.397 71 A N 1.502 124.263 122.820 -0.097 0.000 2.524 71 A HA 0.750 5.070 4.320 0.000 0.000 0.289 71 A C -1.458 175.988 177.584 -0.230 0.000 1.248 71 A CA -0.601 51.350 52.037 -0.142 0.000 0.712 71 A CB 1.471 20.402 19.000 -0.116 0.000 1.312 71 A HN 0.307 nan 8.150 nan 0.000 0.441 72 V N 0.462 120.198 119.914 -0.296 0.000 2.623 72 V HA 0.359 4.479 4.120 0.000 0.000 0.304 72 V C -0.527 175.382 176.094 -0.309 0.000 1.054 72 V CA -0.635 61.393 62.300 -0.452 0.000 0.882 72 V CB 1.586 32.923 31.823 -0.809 0.000 1.002 72 V HN 0.683 nan 8.190 nan 0.000 0.424 73 V N 5.816 125.584 119.914 -0.244 0.000 2.400 73 V HA 0.033 4.153 4.120 0.000 0.000 0.263 73 V C 1.166 177.139 176.094 -0.201 0.000 1.026 73 V CA 0.449 62.640 62.300 -0.182 0.000 1.077 73 V CB 0.797 32.545 31.823 -0.124 0.000 1.054 73 V HN 0.770 nan 8.190 nan 0.000 0.477 74 V N 5.489 125.268 119.914 -0.225 0.000 2.599 74 V HA 0.115 4.235 4.120 0.000 0.000 0.245 74 V C 1.072 176.909 176.094 -0.429 0.000 1.046 74 V CA 1.350 63.495 62.300 -0.259 0.000 1.065 74 V CB -0.244 31.445 31.823 -0.223 0.000 0.703 74 V HN 0.822 nan 8.190 nan 0.000 0.464 75 R N -0.148 120.077 120.500 -0.458 0.000 2.799 75 R HA 0.689 5.029 4.340 0.000 0.000 0.270 75 R C -1.301 174.814 176.300 -0.309 0.000 1.010 75 R CA -0.643 55.009 56.100 -0.747 0.000 0.916 75 R CB 2.105 31.906 30.300 -0.830 0.000 1.228 75 R HN 0.405 nan 8.270 nan 0.000 0.469 76 Q N -0.134 119.592 119.800 -0.123 0.000 2.522 76 Q HA 0.410 4.750 4.340 0.000 0.000 0.285 76 Q C -0.441 175.659 176.000 0.166 0.000 0.982 76 Q CA -1.045 54.776 55.803 0.030 0.000 0.805 76 Q CB 1.933 30.684 28.738 0.022 0.000 1.457 76 Q HN 0.445 nan 8.270 nan 0.000 0.394 77 R N 0.096 120.658 120.500 0.103 0.000 2.093 77 R HA 0.070 4.410 4.340 0.000 0.000 0.224 77 R C 0.129 176.479 176.300 0.082 0.000 1.101 77 R CA 0.547 56.708 56.100 0.101 0.000 0.979 77 R CB 0.087 30.422 30.300 0.059 0.000 0.877 77 R HN 0.428 nan 8.270 nan 0.000 0.441 78 K N 2.045 122.484 120.400 0.066 0.000 2.412 78 K HA 0.089 4.409 4.320 0.000 0.000 0.281 78 K C -2.417 174.220 176.600 0.062 0.000 1.027 78 K CA -1.911 54.406 56.287 0.050 0.000 0.989 78 K CB 0.637 33.159 32.500 0.037 0.000 0.935 78 K HN -0.220 nan 8.250 nan 0.000 0.475 79 P HA 0.024 nan 4.420 nan 0.000 0.270 79 P C -0.724 176.602 177.300 0.044 0.000 1.221 79 P CA 0.104 63.222 63.100 0.030 0.000 0.788 79 P CB 0.294 31.999 31.700 0.008 0.000 0.904 80 I N -2.721 117.873 120.570 0.040 0.000 2.802 80 I HA 0.610 4.780 4.170 0.000 0.000 0.298 80 I C -0.883 175.252 176.117 0.030 0.000 1.176 80 I CA -1.443 59.886 61.300 0.049 0.000 1.025 80 I CB 2.783 40.833 38.000 0.084 0.000 1.243 80 I HN 0.103 nan 8.210 nan 0.000 0.424 81 R N 4.445 124.962 120.500 0.029 0.000 2.428 81 R HA 0.593 4.933 4.340 0.000 0.000 0.294 81 R C -0.810 175.504 176.300 0.023 0.000 1.000 81 R CA -0.604 55.508 56.100 0.020 0.000 0.960 81 R CB 1.292 31.603 30.300 0.017 0.000 1.076 81 R HN 0.765 nan 8.270 nan 0.000 0.475 82 R N 3.751 124.261 120.500 0.016 0.000 2.732 82 R HA 0.261 4.601 4.340 0.000 0.000 0.278 82 R C -1.805 174.503 176.300 0.013 0.000 0.976 82 R CA -2.115 53.996 56.100 0.017 0.000 0.963 82 R CB 1.525 31.833 30.300 0.014 0.000 1.150 82 R HN 0.498 nan 8.270 nan 0.000 0.478 83 P HA -0.287 nan 4.420 nan 0.000 0.222 83 P C 0.344 177.649 177.300 0.008 0.000 1.155 83 P CA 1.652 64.759 63.100 0.012 0.000 0.890 83 P CB 0.091 31.799 31.700 0.012 0.000 0.790 84 D N -2.391 118.013 120.400 0.006 0.000 2.323 84 D HA 0.035 4.675 4.640 0.000 0.000 0.239 84 D C 1.371 177.673 176.300 0.002 0.000 1.129 84 D CA 0.745 54.747 54.000 0.003 0.000 0.865 84 D CB -0.719 40.083 40.800 0.002 0.000 0.913 84 D HN 0.303 nan 8.370 nan 0.000 0.517 85 G N 0.406 109.208 108.800 0.003 0.000 2.267 85 G HA2 -0.306 3.654 3.960 0.000 0.000 0.257 85 G HA3 -0.306 3.654 3.960 0.000 0.000 0.257 85 G C 0.588 175.488 174.900 -0.001 0.000 0.998 85 G CA 0.533 45.634 45.100 0.002 0.000 0.620 85 G HN 0.477 nan 8.290 nan 0.000 0.529 86 T N 3.189 117.741 114.554 -0.004 0.000 2.926 86 T HA 0.493 4.843 4.350 0.000 0.000 0.307 86 T C 0.771 175.463 174.700 -0.013 0.000 1.059 86 T CA -0.001 62.092 62.100 -0.011 0.000 1.122 86 T CB 1.014 69.873 68.868 -0.016 0.000 0.972 86 T HN 0.363 nan 8.240 nan 0.000 0.545 87 R N 1.217 121.705 120.500 -0.021 0.000 2.596 87 R HA 0.740 5.080 4.340 0.000 0.000 0.267 87 R C -0.902 175.367 176.300 -0.051 0.000 1.026 87 R CA -0.778 55.308 56.100 -0.023 0.000 1.087 87 R CB 1.157 31.445 30.300 -0.020 0.000 1.132 87 R HN 0.410 nan 8.270 nan 0.000 0.531 88 V N 1.926 121.802 119.914 -0.063 0.000 2.655 88 V HA 0.335 4.455 4.120 0.000 0.000 0.301 88 V C -0.659 175.331 176.094 -0.173 0.000 1.082 88 V CA -0.926 61.285 62.300 -0.150 0.000 0.899 88 V CB 2.132 33.861 31.823 -0.155 0.000 1.014 88 V HN 0.771 nan 8.190 nan 0.000 0.429 89 K N 3.337 123.581 120.400 -0.259 0.000 2.435 89 K HA 0.849 5.169 4.320 0.000 0.000 0.251 89 K C -1.593 174.800 176.600 -0.345 0.000 0.954 89 K CA -0.733 55.458 56.287 -0.160 0.000 0.820 89 K CB 2.522 34.995 32.500 -0.045 0.000 1.292 89 K HN 0.268 nan 8.250 nan 0.000 0.436 90 F N 0.542 120.490 119.950 -0.002 0.000 2.509 90 F HA 0.247 4.774 4.527 0.000 0.000 0.334 90 F C 1.784 177.581 175.800 -0.005 0.000 1.060 90 F CA -0.912 57.086 58.000 -0.004 0.000 0.997 90 F CB 1.279 40.276 39.000 -0.006 0.000 1.271 90 F HN 0.764 nan 8.300 nan 0.000 0.488 91 E N 0.648 120.961 120.200 0.188 0.000 2.268 91 E HA -0.130 4.220 4.350 0.000 0.000 0.195 91 E C -0.601 176.051 176.600 0.087 0.000 0.995 91 E CA 1.060 57.520 56.400 0.099 0.000 0.836 91 E CB -0.125 29.619 29.700 0.074 0.000 0.763 91 E HN 0.770 nan 8.360 nan 0.000 0.491 92 D N -0.953 119.512 120.400 0.108 0.000 2.639 92 D HA 0.123 4.763 4.640 0.000 0.000 0.271 92 D C -0.847 175.471 176.300 0.030 0.000 1.254 92 D CA -0.737 53.295 54.000 0.053 0.000 0.810 92 D CB -0.004 40.811 40.800 0.026 0.000 1.351 92 D HN -0.160 nan 8.370 nan 0.000 0.427 93 N N -0.371 118.328 118.700 -0.002 0.000 2.479 93 N HA 0.652 5.392 4.740 0.000 0.000 0.285 93 N C -0.649 174.822 175.510 -0.065 0.000 1.075 93 N CA -0.350 52.677 53.050 -0.037 0.000 0.967 93 N CB 1.857 40.327 38.487 -0.028 0.000 1.137 93 N HN 0.683 nan 8.380 nan 0.000 0.472 94 A N 0.264 123.020 122.820 -0.108 0.000 2.605 94 A HA 0.796 5.116 4.320 0.000 0.000 0.294 94 A C -1.653 175.849 177.584 -0.136 0.000 1.062 94 A CA -0.644 51.329 52.037 -0.108 0.000 0.682 94 A CB 1.322 20.262 19.000 -0.101 0.000 1.278 94 A HN 0.753 nan 8.150 nan 0.000 0.410 95 A N 0.216 122.964 122.820 -0.119 0.000 2.556 95 A HA 0.805 5.125 4.320 0.000 0.000 0.294 95 A C -1.181 176.331 177.584 -0.121 0.000 1.091 95 A CA -0.515 51.439 52.037 -0.138 0.000 0.704 95 A CB 1.398 20.316 19.000 -0.135 0.000 1.300 95 A HN 1.656 nan 8.150 nan 0.000 0.406 96 V N 2.312 122.142 119.914 -0.140 0.000 2.435 96 V HA 0.359 4.479 4.120 0.000 0.000 0.290 96 V C 0.313 176.337 176.094 -0.118 0.000 1.030 96 V CA -0.371 61.859 62.300 -0.115 0.000 0.881 96 V CB 1.244 32.998 31.823 -0.114 0.000 0.983 96 V HN 0.741 nan 8.190 nan 0.000 0.445 97 I N 3.735 124.254 120.570 -0.085 0.000 3.060 97 I HA 0.333 4.503 4.170 0.000 0.000 0.285 97 I C -0.147 175.925 176.117 -0.075 0.000 1.190 97 I CA 0.117 61.372 61.300 -0.076 0.000 1.363 97 I CB 0.862 38.831 38.000 -0.052 0.000 1.396 97 I HN 0.285 nan 8.210 nan 0.000 0.607 98 V N 1.729 121.604 119.914 -0.065 0.000 3.087 98 V HA 0.212 4.332 4.120 0.000 0.000 0.306 98 V C -0.981 175.096 176.094 -0.028 0.000 1.187 98 V CA -0.797 61.473 62.300 -0.049 0.000 0.999 98 V CB 2.345 34.125 31.823 -0.071 0.000 1.049 98 V HN 0.925 nan 8.190 nan 0.000 0.431 99 D N 0.428 120.821 120.400 -0.012 0.000 2.478 99 D HA 0.211 4.851 4.640 0.000 0.000 0.263 99 D C 1.002 177.303 176.300 0.001 0.000 1.153 99 D CA -0.319 53.678 54.000 -0.005 0.000 1.038 99 D CB 0.681 41.481 40.800 -0.001 0.000 1.120 99 D HN 0.662 nan 8.370 nan 0.000 0.564 100 E N -0.795 119.408 120.200 0.004 0.000 2.147 100 E HA -0.263 4.087 4.350 0.000 0.000 0.199 100 E C 0.669 177.275 176.600 0.011 0.000 1.005 100 E CA 1.166 57.570 56.400 0.008 0.000 0.810 100 E CB -0.054 29.653 29.700 0.010 0.000 0.736 100 E HN 0.351 nan 8.360 nan 0.000 0.460 101 N N 0.774 119.482 118.700 0.013 0.000 2.314 101 N HA -0.019 4.721 4.740 0.000 0.000 0.200 101 N C -0.715 174.813 175.510 0.031 0.000 1.135 101 N CA 0.399 53.459 53.050 0.017 0.000 0.835 101 N CB 0.493 38.988 38.487 0.013 0.000 0.989 101 N HN 0.230 nan 8.380 nan 0.000 0.478 102 E N 0.773 120.997 120.200 0.041 0.000 2.416 102 E HA -0.139 4.211 4.350 0.000 0.000 0.249 102 E C -1.258 175.393 176.600 0.084 0.000 1.124 102 E CA 0.553 57.006 56.400 0.089 0.000 0.732 102 E CB -0.951 28.846 29.700 0.162 0.000 1.286 102 E HN 0.369 nan 8.360 nan 0.000 0.394 103 D N 0.930 121.353 120.400 0.039 0.000 2.375 103 D HA 0.218 4.858 4.640 0.000 0.000 0.247 103 D C -2.347 173.957 176.300 0.006 0.000 1.061 103 D CA -1.670 52.346 54.000 0.028 0.000 0.834 103 D CB 1.498 42.309 40.800 0.019 0.000 1.247 103 D HN -0.124 nan 8.370 nan 0.000 0.489 104 P HA -0.059 nan 4.420 nan 0.000 0.256 104 P C 0.759 178.049 177.300 -0.016 0.000 1.173 104 P CA 0.126 63.216 63.100 -0.018 0.000 0.768 104 P CB 1.090 32.780 31.700 -0.017 0.000 0.758 105 R N 3.797 124.284 120.500 -0.022 0.000 2.083 105 R HA -0.103 4.237 4.340 0.000 0.000 0.237 105 R C 1.518 177.808 176.300 -0.015 0.000 1.137 105 R CA 1.853 57.942 56.100 -0.017 0.000 0.951 105 R CB -0.768 29.519 30.300 -0.021 0.000 0.851 105 R HN 0.587 nan 8.270 nan 0.000 0.434 106 G N -1.460 107.328 108.800 -0.019 0.000 2.447 106 G HA2 0.029 3.989 3.960 0.000 0.000 0.269 106 G HA3 0.029 3.989 3.960 0.000 0.000 0.269 106 G C 0.240 175.133 174.900 -0.012 0.000 1.455 106 G CA 0.540 45.630 45.100 -0.017 0.000 1.061 106 G HN 0.350 nan 8.290 nan 0.000 0.545 107 T N -0.658 113.889 114.554 -0.011 0.000 3.057 107 T HA 0.252 4.602 4.350 0.000 0.000 0.254 107 T C 0.099 174.794 174.700 -0.008 0.000 0.965 107 T CA 0.261 62.356 62.100 -0.008 0.000 0.978 107 T CB 0.437 69.302 68.868 -0.006 0.000 1.169 107 T HN 0.407 nan 8.240 nan 0.000 0.489 108 E N 0.992 121.186 120.200 -0.010 0.000 2.248 108 E HA 0.573 4.923 4.350 0.000 0.000 0.267 108 E C -1.204 175.387 176.600 -0.014 0.000 0.877 108 E CA -0.452 55.942 56.400 -0.009 0.000 0.759 108 E CB 1.958 31.654 29.700 -0.007 0.000 1.182 108 E HN 0.182 nan 8.360 nan 0.000 0.418 109 L N 2.436 123.650 121.223 -0.015 0.000 2.350 109 L HA 0.463 4.803 4.340 0.000 0.000 0.275 109 L C 0.093 176.952 176.870 -0.019 0.000 1.099 109 L CA -0.705 54.121 54.840 -0.023 0.000 0.808 109 L CB 0.692 42.735 42.059 -0.026 0.000 1.149 109 L HN 0.333 nan 8.230 nan 0.000 0.442 110 K N 1.637 122.022 120.400 -0.024 0.000 2.130 110 K HA 0.637 4.957 4.320 0.000 0.000 0.268 110 K C 0.319 176.909 176.600 -0.017 0.000 0.983 110 K CA -0.256 56.021 56.287 -0.017 0.000 0.893 110 K CB 1.700 34.190 32.500 -0.018 0.000 1.066 110 K HN 0.827 nan 8.250 nan 0.000 0.450 111 G N 2.903 111.701 108.800 -0.003 0.000 2.855 111 G HA2 -0.193 3.767 3.960 0.000 0.000 0.352 111 G HA3 -0.193 3.767 3.960 0.000 0.000 0.352 111 G C -2.660 172.247 174.900 0.012 0.000 1.415 111 G CA -0.990 44.115 45.100 0.008 0.000 0.871 111 G HN 0.470 nan 8.290 nan 0.000 0.543 112 P HA 0.689 nan 4.420 nan 0.000 0.279 112 P C -0.092 177.220 177.300 0.020 0.000 1.276 112 P CA -0.410 62.731 63.100 0.070 0.000 0.801 112 P CB 1.107 32.899 31.700 0.153 0.000 1.127 113 I N -0.912 119.687 120.570 0.049 0.000 2.969 113 I HA 0.462 4.632 4.170 0.000 0.000 0.307 113 I C -0.023 176.152 176.117 0.097 0.000 1.149 113 I CA -1.450 59.834 61.300 -0.027 0.000 1.008 113 I CB 2.217 40.203 38.000 -0.024 0.000 1.232 113 I HN 0.315 nan 8.210 nan 0.000 0.435 114 A N 3.088 125.941 122.820 0.056 0.000 2.354 114 A HA 0.343 4.663 4.320 0.000 0.000 0.269 114 A C 1.211 178.870 177.584 0.125 0.000 1.109 114 A CA -0.433 51.740 52.037 0.228 0.000 0.800 114 A CB 0.359 19.503 19.000 0.241 0.000 1.045 114 A HN 0.950 nan 8.150 nan 0.000 0.489 115 R N 1.144 121.717 120.500 0.122 0.000 2.159 115 R HA -0.176 4.164 4.340 0.000 0.000 0.237 115 R C 0.627 176.972 176.300 0.075 0.000 1.131 115 R CA 2.092 58.241 56.100 0.082 0.000 0.982 115 R CB -0.279 30.061 30.300 0.067 0.000 0.868 115 R HN 0.708 nan 8.270 nan 0.000 0.453 116 E N 0.846 121.098 120.200 0.086 0.000 2.208 116 E HA -0.053 4.297 4.350 0.000 0.000 0.193 116 E C 1.920 178.577 176.600 0.095 0.000 0.988 116 E CA 1.069 57.517 56.400 0.080 0.000 0.828 116 E CB 0.146 29.895 29.700 0.083 0.000 0.763 116 E HN 0.168 nan 8.360 nan 0.000 0.478 117 V N 0.930 120.905 119.914 0.101 0.000 2.379 117 V HA -0.228 3.892 4.120 0.000 0.000 0.245 117 V C 2.282 178.481 176.094 0.176 0.000 1.044 117 V CA 1.609 63.995 62.300 0.144 0.000 1.036 117 V CB -0.890 30.969 31.823 0.059 0.000 0.664 117 V HN 0.336 nan 8.190 nan 0.000 0.453 118 A N -0.706 122.177 122.820 0.106 0.000 1.892 118 A HA -0.347 3.973 4.320 0.000 0.000 0.218 118 A C 2.198 179.824 177.584 0.071 0.000 1.188 118 A CA 2.356 54.445 52.037 0.087 0.000 0.631 118 A CB -0.621 18.414 19.000 0.058 0.000 0.822 118 A HN 0.604 nan 8.150 nan 0.000 0.447 119 Q N -0.913 118.918 119.800 0.051 0.000 1.943 119 Q HA -0.277 4.063 4.340 0.000 0.000 0.213 119 Q C 2.491 178.470 176.000 -0.035 0.000 1.017 119 Q CA 2.278 58.088 55.803 0.012 0.000 0.874 119 Q CB -0.250 28.495 28.738 0.013 0.000 0.960 119 Q HN 0.667 nan 8.270 nan 0.000 0.417 120 R N -0.557 119.906 120.500 -0.062 0.000 2.088 120 R HA -0.123 4.217 4.340 0.000 0.000 0.232 120 R C 0.411 176.417 176.300 -0.490 0.000 1.136 120 R CA 1.105 57.010 56.100 -0.324 0.000 0.926 120 R CB -0.232 29.810 30.300 -0.429 0.000 0.837 120 R HN 0.109 nan 8.270 nan 0.000 0.429 121 F N -0.099 119.842 119.950 -0.014 0.000 2.303 121 F HA 0.305 4.832 4.527 0.000 0.000 0.368 121 F C 1.286 177.077 175.800 -0.015 0.000 1.105 121 F CA -0.732 57.257 58.000 -0.020 0.000 1.153 121 F CB 1.146 40.129 39.000 -0.029 0.000 1.362 121 F HN 0.073 nan 8.300 nan 0.000 0.511 122 G N 1.065 109.909 108.800 0.074 0.000 2.394 122 G HA2 -0.235 3.725 3.960 0.000 0.000 0.214 122 G HA3 -0.235 3.725 3.960 0.000 0.000 0.214 122 G C 1.763 176.696 174.900 0.055 0.000 1.176 122 G CA 0.886 46.017 45.100 0.051 0.000 0.786 122 G HN 0.583 nan 8.290 nan 0.000 0.533 123 S N 0.382 116.115 115.700 0.055 0.000 2.440 123 S HA -0.113 4.357 4.470 0.000 0.000 0.240 123 S C 2.188 176.814 174.600 0.043 0.000 1.014 123 S CA 1.486 59.712 58.200 0.042 0.000 0.980 123 S CB -0.356 62.867 63.200 0.039 0.000 0.775 123 S HN 0.115 nan 8.310 nan 0.000 0.499 124 V N 2.020 121.975 119.914 0.068 0.000 2.407 124 V HA 0.017 4.137 4.120 0.000 0.000 0.245 124 V C 3.123 179.238 176.094 0.034 0.000 1.041 124 V CA 1.344 63.670 62.300 0.044 0.000 1.040 124 V CB -1.494 30.361 31.823 0.053 0.000 0.671 124 V HN 0.652 nan 8.190 nan 0.000 0.455 125 A N 1.071 123.922 122.820 0.051 0.000 1.845 125 A HA -0.171 4.149 4.320 0.000 0.000 0.215 125 A C 2.058 179.658 177.584 0.026 0.000 1.195 125 A CA 1.888 53.949 52.037 0.039 0.000 0.616 125 A CB -0.934 18.094 19.000 0.046 0.000 0.832 125 A HN 0.674 nan 8.150 nan 0.000 0.443 126 S N -0.916 114.799 115.700 0.025 0.000 3.361 126 S HA 0.473 4.943 4.470 0.000 0.000 0.246 126 S C 0.492 175.101 174.600 0.014 0.000 1.237 126 S CA 0.489 58.700 58.200 0.018 0.000 1.240 126 S CB -0.323 62.887 63.200 0.016 0.000 1.154 126 S HN 1.409 nan 8.310 nan 0.000 0.461 127 A N -0.685 122.142 122.820 0.012 0.000 2.577 127 A HA 0.648 4.968 4.320 0.000 0.000 0.195 127 A C 0.475 178.061 177.584 0.004 0.000 1.407 127 A CA 0.077 52.117 52.037 0.006 0.000 1.056 127 A CB -0.369 18.633 19.000 0.004 0.000 1.165 127 A HN 0.934 nan 8.150 nan 0.000 0.472 128 A N 0.521 123.346 122.820 0.008 0.000 2.276 128 A HA 0.580 4.900 4.320 0.000 0.000 0.300 128 A C 1.169 178.759 177.584 0.011 0.000 1.235 128 A CA 0.608 52.649 52.037 0.007 0.000 0.867 128 A CB 0.059 19.066 19.000 0.011 0.000 1.137 128 A HN 0.262 nan 8.150 nan 0.000 0.527 129 T N 2.738 117.297 114.554 0.009 0.000 2.588 129 T HA -0.049 4.301 4.350 0.000 0.000 0.261 129 T C 0.793 175.504 174.700 0.018 0.000 1.069 129 T CA 1.503 63.610 62.100 0.012 0.000 1.172 129 T CB -0.295 68.579 68.868 0.010 0.000 0.863 129 T HN 0.663 nan 8.240 nan 0.000 0.408 130 M N 0.706 120.320 119.600 0.024 0.000 2.336 130 M HA 0.510 4.990 4.480 0.000 0.000 0.342 130 M C -1.007 175.321 176.300 0.047 0.000 1.128 130 M CA -0.160 55.162 55.300 0.036 0.000 1.016 130 M CB 2.162 34.788 32.600 0.043 0.000 1.665 130 M HN 0.082 nan 8.290 nan 0.000 0.445 131 I N 3.212 123.813 120.570 0.052 0.000 2.503 131 I HA 0.390 4.560 4.170 0.000 0.000 0.282 131 I C -0.727 175.435 176.117 0.075 0.000 1.059 131 I CA -0.694 60.646 61.300 0.065 0.000 1.081 131 I CB 1.271 39.300 38.000 0.049 0.000 1.210 131 I HN 0.418 nan 8.210 nan 0.000 0.450 132 V N 0.000 119.983 119.914 0.114 0.000 2.409 132 V HA 0.000 4.120 4.120 0.000 0.000 0.244 132 V CA 0.000 62.355 62.300 0.092 0.000 1.235 132 V CB 0.000 31.874 31.823 0.085 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556