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 1w2b_1_J 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 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.307 55.300 0.013 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 E N 1.505 121.673 120.200 -0.054 0.000 2.351 2 E HA 0.379 4.729 4.350 -0.000 0.000 0.266 2 E C -0.162 176.407 176.600 -0.050 0.000 1.031 2 E CA -0.206 56.159 56.400 -0.059 0.000 0.911 2 E CB 1.033 30.678 29.700 -0.091 0.000 0.986 2 E HN 0.578 nan 8.360 nan 0.000 0.446 3 A N 4.482 127.286 122.820 -0.028 0.000 2.598 3 A HA -0.147 4.173 4.320 -0.000 0.000 0.239 3 A C 1.189 178.760 177.584 -0.022 0.000 1.032 3 A CA 0.254 52.282 52.037 -0.015 0.000 0.760 3 A CB 0.128 19.123 19.000 -0.009 0.000 0.946 3 A HN 0.861 nan 8.150 nan 0.000 0.512 4 L N 2.580 123.798 121.223 -0.009 0.000 2.083 4 L HA -0.039 4.301 4.340 -0.000 0.000 0.209 4 L C 1.929 178.800 176.870 0.001 0.000 1.083 4 L CA 1.533 56.369 54.840 -0.005 0.000 0.752 4 L CB -0.382 41.688 42.059 0.017 0.000 0.899 4 L HN 1.306 nan 8.230 nan 0.000 0.433 5 G N -0.308 108.494 108.800 0.005 0.000 2.165 5 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.226 5 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.226 5 G C 0.003 174.913 174.900 0.016 0.000 1.035 5 G CA 0.120 45.224 45.100 0.007 0.000 0.744 5 G HN 0.839 nan 8.290 nan 0.000 0.501 6 A N -0.833 122.000 122.820 0.020 0.000 2.601 6 A HA 0.532 4.852 4.320 -0.000 0.000 0.303 6 A C -0.930 176.672 177.584 0.030 0.000 1.004 6 A CA -0.283 51.771 52.037 0.027 0.000 0.742 6 A CB 0.575 19.597 19.000 0.037 0.000 1.250 6 A HN 0.231 nan 8.150 nan 0.000 0.406 7 D N 0.916 121.333 120.400 0.029 0.000 2.255 7 D HA 0.502 5.142 4.640 -0.000 0.000 0.249 7 D C -0.442 175.879 176.300 0.035 0.000 1.078 7 D CA 0.284 54.301 54.000 0.030 0.000 0.896 7 D CB 1.971 42.786 40.800 0.025 0.000 1.194 7 D HN 0.317 nan 8.370 nan 0.000 0.429 8 V N 1.708 121.643 119.914 0.034 0.000 2.656 8 V HA 0.261 4.381 4.120 -0.000 0.000 0.307 8 V C 0.209 176.319 176.094 0.027 0.000 1.051 8 V CA -0.736 61.585 62.300 0.035 0.000 0.893 8 V CB 2.179 34.022 31.823 0.034 0.000 0.999 8 V HN 0.474 nan 8.190 nan 0.000 0.426 9 T N 3.654 118.223 114.554 0.025 0.000 2.832 9 T HA 0.258 4.608 4.350 -0.000 0.000 0.313 9 T C -0.060 174.644 174.700 0.006 0.000 1.035 9 T CA -0.339 61.771 62.100 0.017 0.000 0.950 9 T CB 0.515 69.393 68.868 0.018 0.000 0.984 9 T HN 0.670 nan 8.240 nan 0.000 0.486 10 Q N 1.929 121.725 119.800 -0.005 0.000 2.520 10 Q HA 0.115 4.455 4.340 -0.000 0.000 0.320 10 Q C 1.414 177.400 176.000 -0.024 0.000 1.104 10 Q CA 0.371 56.157 55.803 -0.028 0.000 1.062 10 Q CB -0.079 28.624 28.738 -0.059 0.000 1.005 10 Q HN 0.862 nan 8.270 nan 0.000 0.390 11 G N 2.815 111.602 108.800 -0.022 0.000 2.939 11 G HA2 0.218 4.178 3.960 -0.000 0.000 0.210 11 G HA3 0.218 4.178 3.960 -0.000 0.000 0.210 11 G C 0.012 174.899 174.900 -0.022 0.000 1.160 11 G CA -0.037 45.055 45.100 -0.015 0.000 0.770 11 G HN 0.418 nan 8.290 nan 0.000 0.543 12 L N -0.594 120.606 121.223 -0.037 0.000 2.301 12 L HA 0.681 5.021 4.340 -0.000 0.000 0.264 12 L C -0.365 176.479 176.870 -0.045 0.000 1.016 12 L CA -1.010 53.808 54.840 -0.037 0.000 0.821 12 L CB 2.111 44.143 42.059 -0.046 0.000 1.346 12 L HN -0.008 nan 8.230 nan 0.000 0.429 13 E N -0.228 119.958 120.200 -0.024 0.000 2.440 13 E HA 0.341 4.691 4.350 -0.000 0.000 0.263 13 E C -1.373 175.217 176.600 -0.017 0.000 0.938 13 E CA -1.108 55.286 56.400 -0.009 0.000 0.831 13 E CB 2.319 32.059 29.700 0.065 0.000 1.456 13 E HN 0.313 nan 8.360 nan 0.000 0.427 14 K N 0.289 120.684 120.400 -0.008 0.000 2.349 14 K HA 0.261 4.581 4.320 -0.000 0.000 0.288 14 K C 0.364 176.947 176.600 -0.029 0.000 1.058 14 K CA 0.970 57.244 56.287 -0.021 0.000 0.953 14 K CB 0.212 32.703 32.500 -0.015 0.000 0.997 14 K HN 0.750 nan 8.250 nan 0.000 0.477 15 G N 2.238 111.021 108.800 -0.027 0.000 2.253 15 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.209 15 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.209 15 G C -0.145 174.744 174.900 -0.019 0.000 0.997 15 G CA -0.078 45.005 45.100 -0.028 0.000 0.640 15 G HN 0.607 nan 8.290 nan 0.000 0.496 16 S N 0.855 116.546 115.700 -0.015 0.000 2.560 16 S HA 0.491 4.961 4.470 -0.000 0.000 0.284 16 S C 0.450 175.040 174.600 -0.018 0.000 1.327 16 S CA 0.112 58.304 58.200 -0.013 0.000 1.055 16 S CB 0.910 64.101 63.200 -0.014 0.000 0.868 16 S HN 0.425 nan 8.310 nan 0.000 0.506 17 L N 4.706 125.920 121.223 -0.015 0.000 2.272 17 L HA 0.594 4.934 4.340 -0.000 0.000 0.289 17 L C 0.058 176.917 176.870 -0.019 0.000 1.032 17 L CA -0.386 54.444 54.840 -0.017 0.000 0.810 17 L CB 0.427 42.479 42.059 -0.012 0.000 1.205 17 L HN 0.625 nan 8.230 nan 0.000 0.422 18 I N -1.109 119.446 120.570 -0.025 0.000 3.239 18 I HA 0.607 4.777 4.170 -0.000 0.000 0.314 18 I C -0.271 175.828 176.117 -0.030 0.000 1.126 18 I CA -0.748 60.534 61.300 -0.030 0.000 0.973 18 I CB 2.236 40.211 38.000 -0.041 0.000 1.252 18 I HN 0.237 nan 8.210 nan 0.000 0.463 19 T N 1.498 116.033 114.554 -0.031 0.000 2.889 19 T HA 0.176 4.526 4.350 -0.000 0.000 0.291 19 T C -0.403 174.275 174.700 -0.038 0.000 0.995 19 T CA -0.270 61.813 62.100 -0.028 0.000 1.092 19 T CB 0.915 69.770 68.868 -0.021 0.000 0.954 19 T HN 0.690 nan 8.240 nan 0.000 0.506 20 C N 4.368 123.648 119.300 -0.033 0.000 2.135 20 C HA 0.628 5.088 4.460 -0.000 0.000 0.345 20 C C 1.217 176.187 174.990 -0.034 0.000 1.067 20 C CA -0.988 58.007 59.018 -0.038 0.000 1.517 20 C CB -2.354 25.366 27.740 -0.034 0.000 1.923 20 C HN 0.956 nan 8.230 nan 0.000 0.466 21 A N 5.298 128.095 122.820 -0.039 0.000 3.052 21 A HA 0.460 4.780 4.320 -0.000 0.000 0.266 21 A C 0.122 177.689 177.584 -0.027 0.000 1.855 21 A CA 0.294 52.313 52.037 -0.030 0.000 1.473 21 A CB -0.651 18.328 19.000 -0.035 0.000 1.038 21 A HN 1.027 nan 8.150 nan 0.000 0.619 22 D N -1.456 118.929 120.400 -0.023 0.000 2.738 22 D HA 0.098 4.738 4.640 -0.000 0.000 0.308 22 D C -0.343 175.947 176.300 -0.016 0.000 1.311 22 D CA -0.501 53.487 54.000 -0.021 0.000 0.799 22 D CB 0.105 40.888 40.800 -0.028 0.000 1.332 22 D HN 0.017 nan 8.370 nan 0.000 0.441 23 N N -0.829 117.862 118.700 -0.014 0.000 2.376 23 N HA 0.030 4.770 4.740 -0.000 0.000 0.249 23 N C 0.469 175.971 175.510 -0.013 0.000 1.140 23 N CA 0.035 53.078 53.050 -0.011 0.000 0.870 23 N CB -0.037 38.446 38.487 -0.008 0.000 1.124 23 N HN 0.536 nan 8.380 nan 0.000 0.505 24 T N -4.355 110.188 114.554 -0.017 0.000 3.194 24 T HA 0.262 4.612 4.350 -0.000 0.000 0.251 24 T C 1.433 176.123 174.700 -0.016 0.000 1.132 24 T CA 0.430 62.519 62.100 -0.018 0.000 1.028 24 T CB -0.352 68.502 68.868 -0.023 0.000 0.976 24 T HN 0.366 nan 8.240 nan 0.000 0.535 25 G N 0.930 109.722 108.800 -0.014 0.000 2.179 25 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.260 25 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.260 25 G C 0.249 175.141 174.900 -0.014 0.000 0.977 25 G CA -0.152 44.941 45.100 -0.012 0.000 0.641 25 G HN 1.259 nan 8.290 nan 0.000 0.533 26 A N -0.163 122.647 122.820 -0.017 0.000 2.289 26 A HA 0.816 5.136 4.320 -0.000 0.000 0.298 26 A C 1.094 178.666 177.584 -0.019 0.000 1.208 26 A CA 0.367 52.392 52.037 -0.019 0.000 0.845 26 A CB 0.536 19.522 19.000 -0.024 0.000 1.125 26 A HN 0.391 nan 8.150 nan 0.000 0.517 27 R N 1.081 121.571 120.500 -0.017 0.000 2.072 27 R HA 0.128 4.468 4.340 -0.000 0.000 0.214 27 R C 0.307 176.596 176.300 -0.018 0.000 1.168 27 R CA 0.615 56.706 56.100 -0.015 0.000 1.020 27 R CB 0.219 30.512 30.300 -0.012 0.000 0.914 27 R HN 0.820 nan 8.270 nan 0.000 0.449 28 E N 1.480 121.670 120.200 -0.017 0.000 2.155 28 E HA 0.285 4.635 4.350 -0.000 0.000 0.264 28 E C -1.231 175.356 176.600 -0.022 0.000 0.886 28 E CA -0.289 56.100 56.400 -0.018 0.000 0.752 28 E CB 0.955 30.646 29.700 -0.015 0.000 1.133 28 E HN 0.055 nan 8.360 nan 0.000 0.414 29 L N 4.301 125.508 121.223 -0.026 0.000 2.309 29 L HA 0.467 4.807 4.340 -0.000 0.000 0.282 29 L C 0.079 176.932 176.870 -0.028 0.000 1.036 29 L CA -0.756 54.066 54.840 -0.030 0.000 0.806 29 L CB 1.408 43.444 42.059 -0.039 0.000 1.220 29 L HN 0.411 nan 8.230 nan 0.000 0.429 30 K N 2.858 123.243 120.400 -0.026 0.000 2.334 30 K HA 0.362 4.682 4.320 -0.000 0.000 0.265 30 K C -0.861 175.723 176.600 -0.026 0.000 1.039 30 K CA -0.645 55.627 56.287 -0.024 0.000 0.920 30 K CB 1.298 33.786 32.500 -0.020 0.000 1.160 30 K HN 0.368 nan 8.250 nan 0.000 0.451 31 V N 6.619 126.516 119.914 -0.029 0.000 2.644 31 V HA -0.086 4.034 4.120 -0.000 0.000 0.305 31 V C 1.316 177.396 176.094 -0.023 0.000 1.053 31 V CA 0.860 63.142 62.300 -0.030 0.000 1.186 31 V CB 0.342 32.144 31.823 -0.035 0.000 0.895 31 V HN 0.827 nan 8.190 nan 0.000 0.490 32 I N 1.929 122.489 120.570 -0.017 0.000 4.197 32 I HA 0.160 4.330 4.170 -0.000 0.000 0.307 32 I C 0.797 176.916 176.117 0.003 0.000 1.236 32 I CA 0.529 61.824 61.300 -0.009 0.000 1.321 32 I CB 0.803 38.800 38.000 -0.005 0.000 1.309 32 I HN 0.616 nan 8.210 nan 0.000 0.450 33 S N -0.190 115.516 115.700 0.010 0.000 2.607 33 S HA 0.529 4.999 4.470 -0.000 0.000 0.273 33 S C -0.793 173.828 174.600 0.035 0.000 1.148 33 S CA -0.433 57.787 58.200 0.033 0.000 0.833 33 S CB 3.158 66.389 63.200 0.052 0.000 1.130 33 S HN -0.183 nan 8.310 nan 0.000 0.470 34 V N 2.653 122.605 119.914 0.063 0.000 2.305 34 V HA 0.277 4.397 4.120 -0.000 0.000 0.275 34 V C -0.299 175.888 176.094 0.155 0.000 1.020 34 V CA -0.582 61.759 62.300 0.069 0.000 0.811 34 V CB 0.250 32.052 31.823 -0.035 0.000 1.031 34 V HN 0.968 nan 8.190 nan 0.000 0.439 35 H N 4.047 123.150 119.070 0.055 0.000 3.221 35 H HA 0.165 4.721 4.556 0.000 0.000 0.272 35 H C 1.400 176.786 175.328 0.096 0.000 0.865 35 H CA 2.039 58.126 56.048 0.066 0.000 1.419 35 H CB 0.201 29.995 29.762 0.053 0.000 1.377 35 H HN 1.040 nan 8.280 nan 0.000 0.535 36 G N 3.153 111.817 108.800 -0.228 0.000 2.162 36 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.260 36 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.260 36 G C -0.066 174.855 174.900 0.035 0.000 0.976 36 G CA 0.342 45.361 45.100 -0.135 0.000 0.655 36 G HN 0.784 nan 8.290 nan 0.000 0.533 37 Y N 1.288 121.565 120.300 -0.038 0.000 2.310 37 Y HA 0.630 5.180 4.550 0.000 0.000 0.326 37 Y C 0.218 176.109 175.900 -0.014 0.000 1.151 37 Y CA -0.499 57.594 58.100 -0.011 0.000 1.195 37 Y CB 1.897 40.363 38.460 0.010 0.000 1.210 37 Y HN 0.327 nan 8.280 nan 0.000 0.483 38 S N 4.642 119.839 115.700 -0.839 0.000 2.779 38 S HA 0.613 5.083 4.470 -0.000 0.000 0.293 38 S C -0.057 173.983 174.600 -0.932 0.000 1.150 38 S CA -0.149 57.685 58.200 -0.609 0.000 1.057 38 S CB 0.016 63.032 63.200 -0.307 0.000 1.021 38 S HN 1.160 nan 8.310 nan 0.000 0.485 39 G N 2.044 110.467 108.800 -0.629 0.000 2.546 39 G HA2 0.556 4.516 3.960 -0.000 0.000 0.239 39 G HA3 0.556 4.516 3.960 -0.000 0.000 0.239 39 G C 0.029 174.851 174.900 -0.130 0.000 1.476 39 G CA -0.010 44.914 45.100 -0.293 0.000 1.064 39 G HN 0.780 nan 8.290 nan 0.000 0.561 40 T N -1.814 112.732 114.554 -0.014 0.000 2.804 40 T HA 0.448 4.798 4.350 -0.000 0.000 0.290 40 T C -0.662 174.051 174.700 0.022 0.000 1.099 40 T CA -0.690 61.406 62.100 -0.007 0.000 1.011 40 T CB 1.392 70.260 68.868 0.000 0.000 1.291 40 T HN 0.504 nan 8.240 nan 0.000 0.523 41 K N 1.843 122.252 120.400 0.016 0.000 2.447 41 K HA 0.079 4.399 4.320 -0.000 0.000 0.281 41 K C 0.146 176.771 176.600 0.042 0.000 1.031 41 K CA 0.373 56.676 56.287 0.026 0.000 1.019 41 K CB -0.066 32.443 32.500 0.016 0.000 0.918 41 K HN 0.661 nan 8.250 nan 0.000 0.476 42 N N 1.353 120.090 118.700 0.061 0.000 2.948 42 N HA -0.206 4.534 4.740 -0.000 0.000 0.239 42 N C -0.626 174.960 175.510 0.126 0.000 0.954 42 N CA 0.949 54.050 53.050 0.086 0.000 0.941 42 N CB -0.850 37.670 38.487 0.056 0.000 1.101 42 N HN 0.722 nan 8.380 nan 0.000 0.579 43 R N 1.176 121.752 120.500 0.127 0.000 2.346 43 R HA 0.242 4.582 4.340 -0.000 0.000 0.311 43 R C -0.474 175.983 176.300 0.262 0.000 0.983 43 R CA -0.333 55.847 56.100 0.135 0.000 0.880 43 R CB 0.584 30.947 30.300 0.105 0.000 1.100 43 R HN 0.213 nan 8.270 nan 0.000 0.453 44 H N 5.067 124.170 119.070 0.054 0.000 2.878 44 H HA 0.114 4.670 4.556 -0.000 0.000 0.290 44 H C -1.771 173.580 175.328 0.039 0.000 1.065 44 H CA -1.987 54.086 56.048 0.040 0.000 1.477 44 H CB 0.530 30.299 29.762 0.011 0.000 1.484 44 H HN 0.412 nan 8.280 nan 0.000 0.504 45 P HA -0.093 nan 4.420 nan 0.000 0.258 45 P C -0.609 176.574 177.300 -0.195 0.000 1.172 45 P CA 0.408 63.539 63.100 0.052 0.000 0.762 45 P CB 0.524 32.308 31.700 0.140 0.000 0.764 46 K N 2.484 122.591 120.400 -0.489 0.000 2.123 46 K HA 0.835 5.155 4.320 -0.000 0.000 0.259 46 K C -0.702 175.668 176.600 -0.383 0.000 0.960 46 K CA -1.107 54.976 56.287 -0.340 0.000 0.872 46 K CB 1.917 34.288 32.500 -0.215 0.000 1.079 46 K HN 0.370 nan 8.250 nan 0.000 0.440 47 A N 1.114 123.816 122.820 -0.196 0.000 2.479 47 A HA 0.914 5.234 4.320 -0.000 0.000 0.296 47 A C -0.672 176.862 177.584 -0.082 0.000 1.121 47 A CA -0.402 51.552 52.037 -0.138 0.000 0.743 47 A CB 1.961 20.899 19.000 -0.103 0.000 1.323 47 A HN 0.950 nan 8.150 nan 0.000 0.415 48 G N -0.985 107.783 108.800 -0.054 0.000 2.550 48 G HA2 0.511 4.471 3.960 -0.000 0.000 0.293 48 G HA3 0.511 4.471 3.960 -0.000 0.000 0.293 48 G C -1.025 173.862 174.900 -0.022 0.000 1.402 48 G CA -0.896 44.182 45.100 -0.036 0.000 0.784 48 G HN 0.929 nan 8.290 nan 0.000 0.482 49 L N 0.876 122.084 121.223 -0.025 0.000 2.720 49 L HA 0.168 4.508 4.340 -0.000 0.000 0.289 49 L C 1.764 178.654 176.870 0.034 0.000 1.232 49 L CA 2.212 57.040 54.840 -0.020 0.000 0.915 49 L CB 0.292 42.344 42.059 -0.010 0.000 1.184 49 L HN 1.836 nan 8.230 nan 0.000 0.491 50 G N 2.136 110.979 108.800 0.071 0.000 2.225 50 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.254 50 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.254 50 G C 0.129 175.165 174.900 0.226 0.000 0.988 50 G CA 0.054 45.267 45.100 0.190 0.000 0.625 50 G HN 0.634 nan 8.290 nan 0.000 0.527 51 D N 0.631 121.091 120.400 0.101 0.000 2.302 51 D HA 0.409 5.048 4.640 -0.000 0.000 0.248 51 D C 0.369 176.679 176.300 0.017 0.000 1.094 51 D CA 0.073 54.125 54.000 0.087 0.000 0.897 51 D CB 1.343 42.162 40.800 0.032 0.000 1.200 51 D HN 0.345 nan 8.370 nan 0.000 0.429 52 K N 3.232 123.657 120.400 0.042 0.000 2.264 52 K HA 0.327 4.647 4.320 -0.000 0.000 0.277 52 K C -0.011 176.582 176.600 -0.012 0.000 1.067 52 K CA -0.484 55.753 56.287 -0.084 0.000 0.900 52 K CB 0.250 32.673 32.500 -0.129 0.000 1.124 52 K HN 0.468 nan 8.250 nan 0.000 0.469 53 I N -0.137 120.401 120.570 -0.054 0.000 3.076 53 I HA 0.492 4.662 4.170 -0.000 0.000 0.313 53 I C -0.469 175.633 176.117 -0.025 0.000 1.053 53 I CA -0.845 60.443 61.300 -0.019 0.000 1.048 53 I CB 2.049 40.025 38.000 -0.039 0.000 1.264 53 I HN 0.258 nan 8.210 nan 0.000 0.498 54 T N 2.670 117.222 114.554 -0.004 0.000 2.795 54 T HA 0.607 4.957 4.350 -0.000 0.000 0.282 54 T C -0.279 174.409 174.700 -0.020 0.000 0.980 54 T CA -0.376 61.721 62.100 -0.006 0.000 1.012 54 T CB 1.608 70.485 68.868 0.015 0.000 0.936 54 T HN 0.422 nan 8.240 nan 0.000 0.457 55 V N 2.347 122.245 119.914 -0.028 0.000 2.876 55 V HA 0.758 4.878 4.120 -0.000 0.000 0.312 55 V C -0.139 175.940 176.094 -0.025 0.000 1.085 55 V CA -0.953 61.329 62.300 -0.030 0.000 0.945 55 V CB 2.285 34.083 31.823 -0.042 0.000 1.017 55 V HN 0.931 nan 8.190 nan 0.000 0.428 56 S N 2.629 118.315 115.700 -0.022 0.000 2.503 56 S HA 0.729 5.199 4.470 -0.000 0.000 0.301 56 S C -0.897 173.690 174.600 -0.021 0.000 1.087 56 S CA -0.559 57.630 58.200 -0.019 0.000 1.042 56 S CB 1.837 65.027 63.200 -0.016 0.000 1.043 56 S HN 0.512 nan 8.310 nan 0.000 0.489 57 V N 4.825 124.727 119.914 -0.019 0.000 2.406 57 V HA 0.283 4.403 4.120 -0.000 0.000 0.272 57 V C 1.068 177.152 176.094 -0.016 0.000 1.043 57 V CA -0.199 62.089 62.300 -0.019 0.000 0.915 57 V CB 0.743 32.555 31.823 -0.019 0.000 0.988 57 V HN 1.132 nan 8.190 nan 0.000 0.466 58 T N 3.693 118.237 114.554 -0.016 0.000 2.925 58 T HA 0.122 4.472 4.350 -0.000 0.000 0.245 58 T C 0.688 175.381 174.700 -0.012 0.000 1.025 58 T CA 0.745 62.837 62.100 -0.013 0.000 1.149 58 T CB 0.139 68.999 68.868 -0.013 0.000 0.866 58 T HN 0.488 nan 8.240 nan 0.000 0.437 59 K N 0.536 120.928 120.400 -0.012 0.000 2.203 59 K HA 0.621 4.941 4.320 -0.000 0.000 0.251 59 K C -0.063 176.530 176.600 -0.012 0.000 0.944 59 K CA -0.563 55.717 56.287 -0.011 0.000 0.829 59 K CB 2.178 34.672 32.500 -0.010 0.000 1.125 59 K HN 0.397 nan 8.250 nan 0.000 0.430 60 G N 0.154 108.948 108.800 -0.010 0.000 2.320 60 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.274 60 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.274 60 G C -0.759 174.135 174.900 -0.009 0.000 1.324 60 G CA -0.712 44.381 45.100 -0.010 0.000 0.957 60 G HN 0.612 nan 8.290 nan 0.000 0.481 61 T N -0.341 114.208 114.554 -0.009 0.000 2.932 61 T HA 0.432 4.782 4.350 -0.000 0.000 0.312 61 T C -1.115 173.580 174.700 -0.008 0.000 1.071 61 T CA 0.055 62.150 62.100 -0.008 0.000 1.128 61 T CB 1.393 70.256 68.868 -0.008 0.000 0.984 61 T HN 0.254 nan 8.240 nan 0.000 0.549 62 P HA -0.114 nan 4.420 nan 0.000 0.217 62 P C 1.564 178.859 177.300 -0.007 0.000 1.148 62 P CA 0.963 64.059 63.100 -0.006 0.000 0.828 62 P CB 0.130 31.827 31.700 -0.005 0.000 0.783 63 E N -1.567 118.629 120.200 -0.007 0.000 2.112 63 E HA -0.015 4.335 4.350 -0.000 0.000 0.190 63 E C 1.861 178.456 176.600 -0.009 0.000 0.979 63 E CA 0.975 57.370 56.400 -0.007 0.000 0.814 63 E CB -0.436 29.259 29.700 -0.007 0.000 0.762 63 E HN 0.250 nan 8.360 nan 0.000 0.460 64 M N 0.233 119.827 119.600 -0.010 0.000 2.349 64 M HA 0.010 4.490 4.480 -0.000 0.000 0.266 64 M C 1.013 177.306 176.300 -0.012 0.000 1.076 64 M CA 0.428 55.721 55.300 -0.012 0.000 1.126 64 M CB -0.439 32.153 32.600 -0.013 0.000 1.392 64 M HN -0.127 nan 8.290 nan 0.000 0.440 65 R N 0.870 121.363 120.500 -0.011 0.000 2.623 65 R HA 0.010 4.350 4.340 -0.000 0.000 0.271 65 R C 0.372 176.665 176.300 -0.010 0.000 1.043 65 R CA 0.385 56.478 56.100 -0.011 0.000 1.083 65 R CB 0.343 30.638 30.300 -0.009 0.000 0.974 65 R HN 0.273 nan 8.270 nan 0.000 0.436 66 R N 0.426 120.920 120.500 -0.011 0.000 3.936 66 R HA -0.226 4.114 4.340 -0.000 0.000 0.366 66 R C -0.567 175.727 176.300 -0.010 0.000 1.158 66 R CA 0.920 57.013 56.100 -0.010 0.000 0.969 66 R CB -1.203 29.092 30.300 -0.008 0.000 1.504 66 R HN 0.690 nan 8.270 nan 0.000 0.538 67 Q N 0.409 120.202 119.800 -0.012 0.000 2.230 67 Q HA 0.443 4.783 4.340 -0.000 0.000 0.248 67 Q C -0.296 175.695 176.000 -0.014 0.000 0.915 67 Q CA -0.485 55.310 55.803 -0.013 0.000 0.900 67 Q CB 2.223 30.953 28.738 -0.014 0.000 1.229 67 Q HN -0.065 nan 8.270 nan 0.000 0.439 68 V N 4.989 124.895 119.914 -0.013 0.000 2.318 68 V HA 0.336 4.456 4.120 -0.000 0.000 0.271 68 V C -0.119 175.965 176.094 -0.016 0.000 1.030 68 V CA -0.141 62.151 62.300 -0.013 0.000 0.844 68 V CB 0.065 31.884 31.823 -0.008 0.000 1.015 68 V HN 0.564 nan 8.190 nan 0.000 0.460 69 L N 3.061 124.270 121.223 -0.022 0.000 2.235 69 L HA 0.722 5.062 4.340 -0.000 0.000 0.260 69 L C -0.190 176.657 176.870 -0.038 0.000 1.025 69 L CA -0.917 53.906 54.840 -0.030 0.000 0.836 69 L CB 2.057 44.096 42.059 -0.035 0.000 1.395 69 L HN 0.419 nan 8.230 nan 0.000 0.443 70 E N -0.102 120.067 120.200 -0.053 0.000 2.195 70 E HA 0.748 5.098 4.350 -0.000 0.000 0.271 70 E C -1.363 175.174 176.600 -0.104 0.000 0.923 70 E CA -0.473 55.882 56.400 -0.075 0.000 0.790 70 E CB 2.182 31.831 29.700 -0.083 0.000 1.155 70 E HN 0.660 nan 8.360 nan 0.000 0.402 71 A N 2.334 125.076 122.820 -0.130 0.000 2.602 71 A HA 0.642 4.962 4.320 -0.000 0.000 0.290 71 A C -1.542 175.900 177.584 -0.237 0.000 1.114 71 A CA -0.647 51.290 52.037 -0.166 0.000 0.683 71 A CB 1.485 20.412 19.000 -0.122 0.000 1.281 71 A HN 0.344 nan 8.150 nan 0.000 0.416 72 V N 0.436 120.174 119.914 -0.293 0.000 2.495 72 V HA 0.438 4.558 4.120 -0.000 0.000 0.298 72 V C -0.101 175.856 176.094 -0.229 0.000 1.031 72 V CA -0.765 61.302 62.300 -0.387 0.000 0.871 72 V CB 1.532 32.929 31.823 -0.710 0.000 0.988 72 V HN 0.650 nan 8.190 nan 0.000 0.432 73 V N 5.688 125.504 119.914 -0.163 0.000 2.403 73 V HA 0.036 4.156 4.120 -0.000 0.000 0.265 73 V C 1.097 177.120 176.094 -0.117 0.000 1.034 73 V CA 0.391 62.620 62.300 -0.119 0.000 1.036 73 V CB 0.862 32.634 31.823 -0.084 0.000 1.032 73 V HN 0.801 nan 8.190 nan 0.000 0.478 74 V N 5.490 125.313 119.914 -0.151 0.000 2.500 74 V HA 0.130 4.250 4.120 -0.000 0.000 0.243 74 V C 1.017 176.894 176.094 -0.362 0.000 1.039 74 V CA 1.198 63.392 62.300 -0.178 0.000 1.053 74 V CB -0.358 31.378 31.823 -0.146 0.000 0.695 74 V HN 0.811 nan 8.190 nan 0.000 0.463 75 R N -0.060 120.177 120.500 -0.439 0.000 2.855 75 R HA 0.735 5.075 4.340 -0.000 0.000 0.266 75 R C -1.253 174.795 176.300 -0.420 0.000 1.034 75 R CA -0.682 54.928 56.100 -0.816 0.000 0.944 75 R CB 1.839 31.615 30.300 -0.874 0.000 1.219 75 R HN 0.443 nan 8.270 nan 0.000 0.474 76 Q N -0.463 119.138 119.800 -0.332 0.000 2.647 76 Q HA 0.374 4.714 4.340 -0.000 0.000 0.283 76 Q C -0.537 175.505 176.000 0.070 0.000 0.943 76 Q CA -1.026 54.728 55.803 -0.081 0.000 0.813 76 Q CB 1.725 30.427 28.738 -0.060 0.000 1.477 76 Q HN 0.447 nan 8.270 nan 0.000 0.393 77 R N 0.140 120.679 120.500 0.066 0.000 2.100 77 R HA 0.068 4.408 4.340 -0.000 0.000 0.220 77 R C 0.146 176.498 176.300 0.087 0.000 1.091 77 R CA 0.516 56.674 56.100 0.096 0.000 0.986 77 R CB 0.051 30.386 30.300 0.058 0.000 0.888 77 R HN 0.433 nan 8.270 nan 0.000 0.444 78 K N 2.292 122.727 120.400 0.059 0.000 2.416 78 K HA 0.065 4.385 4.320 -0.000 0.000 0.283 78 K C -2.444 174.199 176.600 0.073 0.000 1.037 78 K CA -1.752 54.564 56.287 0.049 0.000 0.995 78 K CB 0.586 33.103 32.500 0.028 0.000 0.938 78 K HN -0.201 nan 8.250 nan 0.000 0.475 79 P HA 0.048 nan 4.420 nan 0.000 0.269 79 P C -0.578 176.763 177.300 0.067 0.000 1.217 79 P CA -0.027 63.115 63.100 0.070 0.000 0.783 79 P CB 0.380 32.105 31.700 0.040 0.000 0.898 80 I N -1.774 118.842 120.570 0.076 0.000 3.002 80 I HA 0.686 4.856 4.170 -0.000 0.000 0.310 80 I C -0.710 175.436 176.117 0.048 0.000 1.087 80 I CA -1.539 59.801 61.300 0.066 0.000 1.017 80 I CB 2.786 40.840 38.000 0.091 0.000 1.226 80 I HN 0.098 nan 8.210 nan 0.000 0.443 81 R N 3.237 123.761 120.500 0.039 0.000 2.360 81 R HA 0.522 4.862 4.340 -0.000 0.000 0.318 81 R C -0.979 175.338 176.300 0.027 0.000 0.950 81 R CA -0.646 55.471 56.100 0.028 0.000 0.837 81 R CB 1.288 31.601 30.300 0.022 0.000 1.165 81 R HN 0.770 nan 8.270 nan 0.000 0.458 82 R N 4.420 124.934 120.500 0.023 0.000 2.459 82 R HA 0.207 4.547 4.340 -0.000 0.000 0.281 82 R C -1.717 174.592 176.300 0.014 0.000 1.050 82 R CA -1.896 54.216 56.100 0.021 0.000 1.055 82 R CB 0.971 31.283 30.300 0.020 0.000 1.045 82 R HN 0.449 nan 8.270 nan 0.000 0.495 83 P HA -0.290 nan 4.420 nan 0.000 0.222 83 P C 0.388 177.692 177.300 0.007 0.000 1.155 83 P CA 1.649 64.754 63.100 0.009 0.000 0.890 83 P CB 0.079 31.784 31.700 0.008 0.000 0.790 84 D N -2.625 117.778 120.400 0.006 0.000 2.378 84 D HA -0.019 4.621 4.640 -0.000 0.000 0.227 84 D C 1.483 177.785 176.300 0.003 0.000 1.012 84 D CA 1.128 55.130 54.000 0.003 0.000 0.905 84 D CB -0.536 40.264 40.800 0.001 0.000 0.895 84 D HN 0.320 nan 8.370 nan 0.000 0.532 85 G N 0.156 108.959 108.800 0.005 0.000 2.284 85 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.230 85 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.230 85 G C 0.555 175.458 174.900 0.004 0.000 1.021 85 G CA 0.209 45.312 45.100 0.005 0.000 0.619 85 G HN 0.442 nan 8.290 nan 0.000 0.510 86 T N 3.815 118.370 114.554 0.002 0.000 2.934 86 T HA 0.439 4.789 4.350 -0.000 0.000 0.306 86 T C 0.700 175.402 174.700 0.002 0.000 1.042 86 T CA 0.136 62.235 62.100 -0.001 0.000 1.145 86 T CB 0.790 69.654 68.868 -0.007 0.000 0.982 86 T HN 0.352 nan 8.240 nan 0.000 0.544 87 R N 1.765 122.265 120.500 0.000 0.000 2.500 87 R HA 0.668 5.008 4.340 -0.000 0.000 0.277 87 R C -0.688 175.609 176.300 -0.005 0.000 1.026 87 R CA -0.620 55.484 56.100 0.006 0.000 1.058 87 R CB 1.128 31.433 30.300 0.007 0.000 1.078 87 R HN 0.390 nan 8.270 nan 0.000 0.509 88 V N 2.260 122.179 119.914 0.008 0.000 2.760 88 V HA 0.478 4.598 4.120 -0.000 0.000 0.309 88 V C -0.431 175.673 176.094 0.017 0.000 1.077 88 V CA -0.899 61.385 62.300 -0.026 0.000 0.910 88 V CB 2.356 34.164 31.823 -0.026 0.000 1.008 88 V HN 0.786 nan 8.190 nan 0.000 0.424 89 K N 2.488 122.851 120.400 -0.061 0.000 2.512 89 K HA 0.804 5.124 4.320 -0.000 0.000 0.263 89 K C -1.771 174.783 176.600 -0.076 0.000 0.966 89 K CA -0.751 55.574 56.287 0.064 0.000 0.851 89 K CB 2.363 34.896 32.500 0.055 0.000 1.395 89 K HN 0.278 nan 8.250 nan 0.000 0.440 90 F N 0.280 120.231 119.950 0.003 0.000 2.585 90 F HA 0.312 4.839 4.527 0.000 0.000 0.350 90 F C 1.685 177.485 175.800 0.001 0.000 1.074 90 F CA -1.012 56.989 58.000 0.002 0.000 1.032 90 F CB 1.121 40.123 39.000 0.003 0.000 1.330 90 F HN 0.751 nan 8.300 nan 0.000 0.495 91 E N 0.207 120.531 120.200 0.206 0.000 2.358 91 E HA -0.046 4.304 4.350 -0.000 0.000 0.195 91 E C -0.564 176.094 176.600 0.097 0.000 1.010 91 E CA 0.785 57.250 56.400 0.108 0.000 0.856 91 E CB -0.031 29.715 29.700 0.076 0.000 0.795 91 E HN 0.777 nan 8.360 nan 0.000 0.504 92 D N -1.468 119.003 120.400 0.120 0.000 3.145 92 D HA 0.112 4.752 4.640 -0.000 0.000 0.345 92 D C -0.736 175.577 176.300 0.022 0.000 1.391 92 D CA -0.682 53.352 54.000 0.058 0.000 0.930 92 D CB -0.116 40.705 40.800 0.035 0.000 1.451 92 D HN -0.196 nan 8.370 nan 0.000 0.555 93 N N -0.600 118.091 118.700 -0.015 0.000 2.342 93 N HA 0.690 5.430 4.740 -0.000 0.000 0.293 93 N C -1.087 174.381 175.510 -0.069 0.000 1.026 93 N CA -0.361 52.655 53.050 -0.056 0.000 0.857 93 N CB 1.903 40.365 38.487 -0.041 0.000 1.256 93 N HN 0.665 nan 8.380 nan 0.000 0.484 94 A N 0.602 123.356 122.820 -0.110 0.000 2.547 94 A HA 0.841 5.161 4.320 -0.000 0.000 0.297 94 A C -1.455 176.060 177.584 -0.115 0.000 1.056 94 A CA -0.644 51.335 52.037 -0.097 0.000 0.688 94 A CB 1.428 20.375 19.000 -0.089 0.000 1.282 94 A HN 0.670 nan 8.150 nan 0.000 0.400 95 A N 0.954 123.717 122.820 -0.096 0.000 2.435 95 A HA 0.767 5.087 4.320 -0.000 0.000 0.304 95 A C -1.036 176.489 177.584 -0.098 0.000 1.064 95 A CA -0.525 51.447 52.037 -0.108 0.000 0.727 95 A CB 1.517 20.455 19.000 -0.103 0.000 1.284 95 A HN 1.424 nan 8.150 nan 0.000 0.415 96 V N 3.461 123.305 119.914 -0.116 0.000 2.394 96 V HA 0.288 4.408 4.120 -0.000 0.000 0.282 96 V C 0.362 176.388 176.094 -0.115 0.000 1.031 96 V CA -0.297 61.943 62.300 -0.101 0.000 0.881 96 V CB 1.061 32.827 31.823 -0.095 0.000 0.982 96 V HN 0.751 nan 8.190 nan 0.000 0.451 97 I N 4.501 125.019 120.570 -0.087 0.000 2.993 97 I HA 0.278 4.448 4.170 -0.000 0.000 0.286 97 I C 0.174 176.234 176.117 -0.095 0.000 1.215 97 I CA 0.507 61.755 61.300 -0.086 0.000 1.393 97 I CB 0.737 38.700 38.000 -0.061 0.000 1.371 97 I HN 0.355 nan 8.210 nan 0.000 0.602 98 V N 2.415 122.270 119.914 -0.098 0.000 3.253 98 V HA 0.279 4.399 4.120 -0.000 0.000 0.300 98 V C -1.499 174.551 176.094 -0.074 0.000 1.398 98 V CA -0.549 61.693 62.300 -0.096 0.000 1.067 98 V CB 2.536 34.268 31.823 -0.151 0.000 1.102 98 V HN 1.012 nan 8.190 nan 0.000 0.455 99 D N -0.406 119.960 120.400 -0.057 0.000 2.616 99 D HA 0.360 5.000 4.640 -0.000 0.000 0.260 99 D C 0.787 177.064 176.300 -0.039 0.000 1.158 99 D CA -0.177 53.798 54.000 -0.041 0.000 1.085 99 D CB 0.653 41.438 40.800 -0.026 0.000 1.222 99 D HN 0.521 nan 8.370 nan 0.000 0.626 100 E N -0.761 119.424 120.200 -0.026 0.000 2.114 100 E HA -0.199 4.151 4.350 -0.000 0.000 0.199 100 E C 0.866 177.459 176.600 -0.012 0.000 1.008 100 E CA 1.229 57.618 56.400 -0.019 0.000 0.810 100 E CB -0.225 29.471 29.700 -0.008 0.000 0.739 100 E HN 0.391 nan 8.360 nan 0.000 0.456 101 N N 0.724 119.422 118.700 -0.004 0.000 2.370 101 N HA -0.022 4.718 4.740 -0.000 0.000 0.198 101 N C -0.662 174.860 175.510 0.020 0.000 1.156 101 N CA 0.311 53.366 53.050 0.009 0.000 0.839 101 N CB 0.482 38.976 38.487 0.011 0.000 0.989 101 N HN 0.213 nan 8.380 nan 0.000 0.468 102 E N 0.406 120.607 120.200 0.002 0.000 2.553 102 E HA -0.133 4.217 4.350 -0.000 0.000 0.264 102 E C -1.217 175.391 176.600 0.014 0.000 1.068 102 E CA 0.472 56.876 56.400 0.007 0.000 0.774 102 E CB -1.183 28.583 29.700 0.109 0.000 1.349 102 E HN 0.342 nan 8.360 nan 0.000 0.404 103 D N 1.137 121.534 120.400 -0.005 0.000 2.192 103 D HA 0.225 4.865 4.640 -0.000 0.000 0.246 103 D C -2.235 174.053 176.300 -0.021 0.000 1.042 103 D CA -1.781 52.218 54.000 -0.001 0.000 0.847 103 D CB 1.266 42.067 40.800 0.002 0.000 1.186 103 D HN -0.115 nan 8.370 nan 0.000 0.461 104 P HA -0.036 nan 4.420 nan 0.000 0.261 104 P C 0.561 177.845 177.300 -0.026 0.000 1.183 104 P CA 0.017 63.098 63.100 -0.031 0.000 0.761 104 P CB 0.863 32.550 31.700 -0.021 0.000 0.785 105 R N 2.399 122.879 120.500 -0.033 0.000 2.339 105 R HA 0.056 4.396 4.340 -0.000 0.000 0.199 105 R C 0.926 177.213 176.300 -0.021 0.000 1.018 105 R CA 0.556 56.640 56.100 -0.027 0.000 1.036 105 R CB -0.137 30.144 30.300 -0.032 0.000 0.899 105 R HN 0.628 nan 8.270 nan 0.000 0.473 106 G N -1.973 106.815 108.800 -0.020 0.000 3.209 106 G HA2 0.247 4.207 3.960 -0.000 0.000 0.236 106 G HA3 0.247 4.207 3.960 -0.000 0.000 0.236 106 G C 0.023 174.917 174.900 -0.010 0.000 1.329 106 G CA -0.232 44.858 45.100 -0.015 0.000 1.015 106 G HN 0.073 nan 8.290 nan 0.000 0.571 107 T N -0.175 114.374 114.554 -0.008 0.000 3.087 107 T HA 0.252 4.602 4.350 -0.000 0.000 0.237 107 T C 0.461 175.160 174.700 -0.003 0.000 0.990 107 T CA 0.572 62.670 62.100 -0.004 0.000 1.160 107 T CB 0.019 68.885 68.868 -0.003 0.000 0.923 107 T HN 0.511 nan 8.240 nan 0.000 0.442 108 E N 0.606 120.805 120.200 -0.003 0.000 2.249 108 E HA 0.655 5.005 4.350 -0.000 0.000 0.263 108 E C -1.261 175.337 176.600 -0.003 0.000 0.950 108 E CA -0.667 55.732 56.400 -0.001 0.000 0.827 108 E CB 1.889 31.589 29.700 0.001 0.000 1.220 108 E HN 0.129 nan 8.360 nan 0.000 0.411 109 L N 1.658 122.881 121.223 -0.000 0.000 2.333 109 L HA 0.433 4.773 4.340 -0.000 0.000 0.280 109 L C -0.408 176.463 176.870 0.003 0.000 1.004 109 L CA -0.891 53.948 54.840 -0.002 0.000 0.820 109 L CB 1.353 43.412 42.059 -0.001 0.000 1.247 109 L HN 0.319 nan 8.230 nan 0.000 0.416 110 K N 2.687 123.087 120.400 -0.000 0.000 2.276 110 K HA 0.612 4.932 4.320 -0.000 0.000 0.285 110 K C 0.336 176.943 176.600 0.012 0.000 1.062 110 K CA -0.162 56.129 56.287 0.005 0.000 0.918 110 K CB 1.422 33.923 32.500 0.002 0.000 1.055 110 K HN 0.841 nan 8.250 nan 0.000 0.477 111 G N 3.707 112.521 108.800 0.024 0.000 2.690 111 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.686 111 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.686 111 G C -2.755 172.180 174.900 0.059 0.000 1.277 111 G CA -1.203 43.922 45.100 0.042 0.000 0.799 111 G HN 0.435 nan 8.290 nan 0.000 0.613 112 P HA 0.597 nan 4.420 nan 0.000 0.274 112 P C 0.053 177.445 177.300 0.153 0.000 1.260 112 P CA -0.110 63.068 63.100 0.130 0.000 0.793 112 P CB 0.804 32.602 31.700 0.163 0.000 1.048 113 I N -1.309 119.364 120.570 0.171 0.000 2.894 113 I HA 0.407 4.577 4.170 -0.000 0.000 0.302 113 I C -0.209 176.036 176.117 0.215 0.000 1.188 113 I CA -1.461 59.917 61.300 0.130 0.000 1.014 113 I CB 2.222 40.261 38.000 0.065 0.000 1.242 113 I HN 0.290 nan 8.210 nan 0.000 0.430 114 A N 3.729 126.655 122.820 0.178 0.000 2.362 114 A HA 0.336 4.656 4.320 -0.000 0.000 0.276 114 A C 1.307 178.974 177.584 0.138 0.000 1.153 114 A CA -0.388 51.801 52.037 0.254 0.000 0.813 114 A CB 0.256 19.389 19.000 0.222 0.000 1.081 114 A HN 0.961 nan 8.150 nan 0.000 0.507 115 R N 2.052 122.625 120.500 0.121 0.000 2.113 115 R HA -0.248 4.092 4.340 -0.000 0.000 0.244 115 R C 0.834 177.171 176.300 0.061 0.000 1.142 115 R CA 2.155 58.301 56.100 0.075 0.000 0.953 115 R CB -0.527 29.808 30.300 0.058 0.000 0.860 115 R HN 0.634 nan 8.270 nan 0.000 0.438 116 E N 0.815 121.054 120.200 0.066 0.000 2.233 116 E HA -0.145 4.205 4.350 -0.000 0.000 0.199 116 E C 1.966 178.590 176.600 0.039 0.000 1.004 116 E CA 1.662 58.090 56.400 0.046 0.000 0.819 116 E CB -0.137 29.597 29.700 0.056 0.000 0.738 116 E HN 0.333 nan 8.360 nan 0.000 0.478 117 V N 0.152 120.109 119.914 0.071 0.000 2.667 117 V HA -0.140 3.980 4.120 -0.000 0.000 0.252 117 V C 2.156 178.302 176.094 0.087 0.000 1.065 117 V CA 1.380 63.752 62.300 0.120 0.000 1.083 117 V CB -0.790 31.128 31.823 0.159 0.000 0.692 117 V HN 0.316 nan 8.190 nan 0.000 0.468 118 A N -0.435 122.417 122.820 0.053 0.000 1.930 118 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 118 A C 2.150 179.715 177.584 -0.032 0.000 1.175 118 A CA 1.447 53.502 52.037 0.029 0.000 0.627 118 A CB -0.493 18.526 19.000 0.031 0.000 0.815 118 A HN 0.569 nan 8.150 nan 0.000 0.443 119 Q N -1.218 118.553 119.800 -0.049 0.000 2.561 119 Q HA -0.072 4.268 4.340 -0.000 0.000 0.217 119 Q C 1.804 177.700 176.000 -0.172 0.000 0.980 119 Q CA 0.766 56.520 55.803 -0.081 0.000 0.927 119 Q CB 0.021 28.724 28.738 -0.058 0.000 0.980 119 Q HN 0.628 nan 8.270 nan 0.000 0.525 120 R N -1.511 118.813 120.500 -0.294 0.000 2.306 120 R HA 0.150 4.490 4.340 -0.000 0.000 0.183 120 R C -0.231 175.594 176.300 -0.792 0.000 0.937 120 R CA 0.101 55.806 56.100 -0.657 0.000 1.118 120 R CB 0.723 30.371 30.300 -1.087 0.000 1.224 120 R HN 0.002 nan 8.270 nan 0.000 0.597 121 F N 0.808 120.753 119.950 -0.008 0.000 2.310 121 F HA 0.345 4.872 4.527 -0.000 0.000 0.365 121 F C 1.331 177.126 175.800 -0.009 0.000 1.080 121 F CA -0.793 57.199 58.000 -0.013 0.000 1.187 121 F CB 1.292 40.280 39.000 -0.021 0.000 1.465 121 F HN 0.139 nan 8.300 nan 0.000 0.496 122 G N 1.345 110.190 108.800 0.074 0.000 2.587 122 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.217 122 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.217 122 G C 1.825 176.763 174.900 0.063 0.000 1.240 122 G CA 1.241 46.370 45.100 0.050 0.000 0.794 122 G HN 0.573 nan 8.290 nan 0.000 0.580 123 S N 0.308 116.046 115.700 0.064 0.000 2.407 123 S HA -0.168 4.302 4.470 -0.000 0.000 0.235 123 S C 2.262 176.890 174.600 0.048 0.000 1.036 123 S CA 1.770 59.998 58.200 0.047 0.000 1.013 123 S CB -0.625 62.599 63.200 0.040 0.000 0.820 123 S HN 0.188 nan 8.310 nan 0.000 0.476 124 V N 2.541 122.500 119.914 0.075 0.000 2.307 124 V HA -0.065 4.055 4.120 -0.000 0.000 0.245 124 V C 3.140 179.266 176.094 0.054 0.000 1.045 124 V CA 1.489 63.822 62.300 0.056 0.000 1.024 124 V CB -1.691 30.179 31.823 0.079 0.000 0.651 124 V HN 0.660 nan 8.190 nan 0.000 0.449 125 A N 1.228 124.092 122.820 0.072 0.000 1.851 125 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 125 A C 2.308 179.914 177.584 0.038 0.000 1.195 125 A CA 2.266 54.337 52.037 0.055 0.000 0.622 125 A CB -1.058 17.975 19.000 0.054 0.000 0.831 125 A HN 0.725 nan 8.150 nan 0.000 0.444 126 S N -0.899 114.821 115.700 0.033 0.000 2.894 126 S HA 0.397 4.867 4.470 -0.000 0.000 0.231 126 S C 0.765 175.377 174.600 0.020 0.000 0.971 126 S CA 0.761 58.975 58.200 0.024 0.000 1.005 126 S CB -0.312 62.901 63.200 0.020 0.000 0.799 126 S HN 1.214 nan 8.310 nan 0.000 0.527 127 A N -0.596 122.237 122.820 0.022 0.000 2.701 127 A HA 0.766 5.086 4.320 -0.000 0.000 0.241 127 A C 0.706 178.300 177.584 0.017 0.000 1.231 127 A CA 0.150 52.197 52.037 0.016 0.000 1.003 127 A CB -0.027 18.981 19.000 0.013 0.000 1.281 127 A HN 0.795 nan 8.150 nan 0.000 0.600 128 A N -0.068 122.765 122.820 0.022 0.000 2.354 128 A HA 0.554 4.874 4.320 -0.000 0.000 0.269 128 A C 1.135 178.733 177.584 0.024 0.000 1.109 128 A CA 0.649 52.701 52.037 0.025 0.000 0.800 128 A CB 0.219 19.239 19.000 0.034 0.000 1.045 128 A HN 0.202 nan 8.150 nan 0.000 0.489 129 T N 1.962 116.530 114.554 0.024 0.000 2.755 129 T HA 0.132 4.482 4.350 -0.000 0.000 0.251 129 T C 0.728 175.444 174.700 0.027 0.000 1.044 129 T CA 1.037 63.151 62.100 0.022 0.000 1.154 129 T CB -0.166 68.714 68.868 0.020 0.000 0.866 129 T HN 0.630 nan 8.240 nan 0.000 0.416 130 M N 1.190 120.811 119.600 0.035 0.000 2.336 130 M HA 0.500 4.980 4.480 -0.000 0.000 0.342 130 M C -1.248 175.086 176.300 0.057 0.000 1.128 130 M CA -0.260 55.065 55.300 0.041 0.000 1.016 130 M CB 2.108 34.734 32.600 0.044 0.000 1.665 130 M HN 0.080 nan 8.290 nan 0.000 0.445 131 I N 3.452 124.054 120.570 0.054 0.000 2.521 131 I HA 0.323 4.493 4.170 -0.000 0.000 0.277 131 I C -0.405 175.751 176.117 0.064 0.000 1.054 131 I CA -0.595 60.745 61.300 0.067 0.000 1.117 131 I CB 1.144 39.175 38.000 0.052 0.000 1.217 131 I HN 0.394 nan 8.210 nan 0.000 0.469 132 V N 0.000 119.968 119.914 0.089 0.000 2.409 132 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 132 V CA 0.000 62.330 62.300 0.051 0.000 1.235 132 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556