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 2iyy_1_A DATA FIRST_RESID 2 DATA SEQUENCE APKAVLVGLP GSGKSTIGRR LAKALGVGLL DTDVAIEQRT GRSIADIFAT DATA SEQUENCE DGEQEFRRIE EDVVRAALAD HDGVLSLGGG AVTSPGVRAA LAGHTVVYLE DATA SEQUENCE ISAAEGVRRT GGNTVRPLLA GPDRAEKYRA LMAKRAPLYR RVATMRVDTN DATA SEQUENCE RRNPGAVVRH ILSRLQVPS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.655 177.584 0.118 0.000 1.274 2 A CA 0.000 52.115 52.037 0.131 0.000 0.836 2 A CB 0.000 19.127 19.000 0.212 0.000 0.831 3 P HA 0.161 nan 4.420 nan 0.000 0.267 3 P C 0.402 177.759 177.300 0.095 0.000 1.200 3 P CA -0.091 63.056 63.100 0.079 0.000 0.772 3 P CB 0.603 32.315 31.700 0.021 0.000 0.855 4 K N 1.159 121.601 120.400 0.070 0.000 2.148 4 K HA 0.114 4.434 4.320 0.000 0.000 0.204 4 K C 0.733 177.372 176.600 0.064 0.000 1.050 4 K CA 1.045 57.370 56.287 0.063 0.000 0.942 4 K CB -0.156 32.372 32.500 0.047 0.000 0.724 4 K HN 0.568 nan 8.250 nan 0.000 0.446 5 A N 0.406 123.259 122.820 0.055 0.000 2.566 5 A HA 0.514 4.834 4.320 0.000 0.000 0.297 5 A C -1.228 176.374 177.584 0.030 0.000 1.059 5 A CA -0.717 51.350 52.037 0.050 0.000 0.691 5 A CB 1.739 20.765 19.000 0.043 0.000 1.282 5 A HN -0.116 nan 8.150 nan 0.000 0.401 6 V N 2.788 122.720 119.914 0.030 0.000 2.417 6 V HA 0.462 4.582 4.120 0.000 0.000 0.291 6 V C -0.288 175.824 176.094 0.029 0.000 1.024 6 V CA -0.355 61.950 62.300 0.008 0.000 0.861 6 V CB 1.314 33.124 31.823 -0.021 0.000 0.985 6 V HN 0.729 nan 8.190 nan 0.000 0.436 7 L N 6.038 127.274 121.223 0.023 0.000 2.295 7 L HA 0.773 5.113 4.340 0.000 0.000 0.285 7 L C -0.297 176.596 176.870 0.039 0.000 1.035 7 L CA -0.708 54.152 54.840 0.033 0.000 0.806 7 L CB 1.702 43.773 42.059 0.021 0.000 1.214 7 L HN 0.601 nan 8.230 nan 0.000 0.426 8 V N -0.250 119.695 119.914 0.051 0.000 2.876 8 V HA 1.101 5.221 4.120 0.000 0.000 0.312 8 V C -0.150 175.889 176.094 -0.091 0.000 1.085 8 V CA -0.293 62.030 62.300 0.039 0.000 0.945 8 V CB 1.608 33.502 31.823 0.118 0.000 1.017 8 V HN 0.936 nan 8.190 nan 0.000 0.428 9 G N 1.658 110.280 108.800 -0.298 0.000 2.321 9 G HA2 0.390 4.350 3.960 0.000 0.000 0.298 9 G HA3 0.390 4.350 3.960 0.000 0.000 0.298 9 G C -1.402 173.332 174.900 -0.276 0.000 1.385 9 G CA -0.922 43.858 45.100 -0.533 0.000 0.856 9 G HN 0.992 nan 8.290 nan 0.000 0.584 10 L N 1.085 122.199 121.223 -0.182 0.000 2.473 10 L HA 0.296 4.636 4.340 0.000 0.000 0.268 10 L C -1.658 175.246 176.870 0.058 0.000 1.215 10 L CA -1.382 53.469 54.840 0.017 0.000 0.823 10 L CB 0.491 42.543 42.059 -0.012 0.000 1.099 10 L HN 0.266 nan 8.230 nan 0.000 0.483 11 P HA 0.020 nan 4.420 nan 0.000 0.265 11 P C 0.663 178.086 177.300 0.205 0.000 1.193 11 P CA 0.788 63.958 63.100 0.118 0.000 0.765 11 P CB 0.633 32.400 31.700 0.112 0.000 0.823 12 G N 2.306 111.179 108.800 0.122 0.000 2.199 12 G HA2 -0.312 3.648 3.960 0.000 0.000 0.254 12 G HA3 -0.312 3.648 3.960 0.000 0.000 0.254 12 G C 1.083 176.024 174.900 0.068 0.000 0.982 12 G CA 0.523 45.679 45.100 0.093 0.000 0.632 12 G HN 0.632 nan 8.290 nan 0.000 0.529 13 S N -0.101 115.639 115.700 0.066 0.000 2.561 13 S HA 0.405 4.875 4.470 0.000 0.000 0.225 13 S C 2.109 176.708 174.600 -0.001 0.000 0.977 13 S CA 1.405 59.618 58.200 0.023 0.000 0.926 13 S CB 0.156 63.352 63.200 -0.007 0.000 0.769 13 S HN 2.403 nan 8.310 nan 0.000 0.533 14 G N 1.300 110.104 108.800 0.006 0.000 2.148 14 G HA2 -0.236 3.724 3.960 0.000 0.000 0.203 14 G HA3 -0.236 3.724 3.960 0.000 0.000 0.203 14 G C 0.703 175.604 174.900 0.001 0.000 0.993 14 G CA 0.206 45.305 45.100 -0.000 0.000 0.661 14 G HN 0.487 nan 8.290 nan 0.000 0.518 15 K N 0.909 121.312 120.400 0.006 0.000 2.074 15 K HA -0.147 4.174 4.320 0.000 0.000 0.209 15 K C 2.888 179.492 176.600 0.007 0.000 1.048 15 K CA 2.088 58.379 56.287 0.007 0.000 0.926 15 K CB -0.269 32.240 32.500 0.014 0.000 0.713 15 K HN 0.657 nan 8.250 nan 0.000 0.444 16 S N 0.470 116.175 115.700 0.008 0.000 2.371 16 S HA -0.129 4.341 4.470 0.000 0.000 0.224 16 S C 2.262 176.863 174.600 0.002 0.000 1.029 16 S CA 1.545 59.748 58.200 0.005 0.000 0.978 16 S CB -0.702 62.502 63.200 0.007 0.000 0.833 16 S HN 0.433 nan 8.310 nan 0.000 0.466 17 T N 0.744 115.298 114.554 0.000 0.000 2.852 17 T HA 0.188 4.538 4.350 0.000 0.000 0.256 17 T C 1.860 176.558 174.700 -0.004 0.000 1.038 17 T CA 0.579 62.677 62.100 -0.003 0.000 1.141 17 T CB -0.544 68.321 68.868 -0.005 0.000 0.869 17 T HN 0.246 nan 8.240 nan 0.000 0.439 18 I N 2.581 123.148 120.570 -0.004 0.000 2.264 18 I HA -0.020 4.150 4.170 0.000 0.000 0.248 18 I C 2.863 178.980 176.117 0.000 0.000 1.111 18 I CA 1.525 62.823 61.300 -0.003 0.000 1.382 18 I CB -1.884 36.114 38.000 -0.003 0.000 1.060 18 I HN 0.487 nan 8.210 nan 0.000 0.418 19 G N 0.421 109.223 108.800 0.002 0.000 2.408 19 G HA2 -0.211 3.749 3.960 0.000 0.000 0.215 19 G HA3 -0.211 3.749 3.960 0.000 0.000 0.215 19 G C 1.878 176.779 174.900 0.003 0.000 1.156 19 G CA 0.431 45.533 45.100 0.004 0.000 0.793 19 G HN 0.308 nan 8.290 nan 0.000 0.535 20 R N 0.480 120.980 120.500 0.001 0.000 2.073 20 R HA -0.008 4.332 4.340 0.000 0.000 0.234 20 R C 2.612 178.913 176.300 0.001 0.000 1.134 20 R CA 1.157 57.258 56.100 0.002 0.000 0.952 20 R CB -0.365 29.936 30.300 0.001 0.000 0.850 20 R HN 0.242 nan 8.270 nan 0.000 0.433 21 R N 0.307 120.806 120.500 -0.001 0.000 2.094 21 R HA -0.180 4.160 4.340 0.000 0.000 0.239 21 R C 2.443 178.743 176.300 -0.000 0.000 1.137 21 R CA 1.785 57.883 56.100 -0.003 0.000 0.943 21 R CB -0.601 29.694 30.300 -0.008 0.000 0.850 21 R HN 0.221 nan 8.270 nan 0.000 0.433 22 L N 0.609 121.834 121.223 0.002 0.000 2.046 22 L HA -0.091 4.249 4.340 0.000 0.000 0.208 22 L C 2.223 179.100 176.870 0.010 0.000 1.077 22 L CA 2.008 56.852 54.840 0.007 0.000 0.747 22 L CB -0.618 41.447 42.059 0.011 0.000 0.896 22 L HN 0.161 nan 8.230 nan 0.000 0.432 23 A N -0.702 122.124 122.820 0.011 0.000 1.933 23 A HA -0.250 4.070 4.320 0.000 0.000 0.218 23 A C 2.444 180.036 177.584 0.013 0.000 1.175 23 A CA 1.875 53.921 52.037 0.015 0.000 0.628 23 A CB -0.583 18.426 19.000 0.015 0.000 0.814 23 A HN 0.520 nan 8.150 nan 0.000 0.444 24 K N -0.293 120.113 120.400 0.009 0.000 2.057 24 K HA -0.020 4.300 4.320 0.000 0.000 0.206 24 K C 2.101 178.706 176.600 0.007 0.000 1.050 24 K CA 1.161 57.452 56.287 0.008 0.000 0.935 24 K CB -0.316 32.187 32.500 0.004 0.000 0.715 24 K HN 0.336 nan 8.250 nan 0.000 0.439 25 A N 0.984 123.808 122.820 0.006 0.000 1.930 25 A HA -0.051 4.269 4.320 0.000 0.000 0.217 25 A C 1.893 179.482 177.584 0.009 0.000 1.175 25 A CA 1.020 53.060 52.037 0.005 0.000 0.627 25 A CB -0.407 18.595 19.000 0.003 0.000 0.815 25 A HN 0.334 nan 8.150 nan 0.000 0.443 26 L N -0.662 120.568 121.223 0.012 0.000 2.599 26 L HA 0.139 4.479 4.340 0.000 0.000 0.230 26 L C 1.616 178.495 176.870 0.016 0.000 1.141 26 L CA 0.407 55.257 54.840 0.016 0.000 0.877 26 L CB -0.399 41.672 42.059 0.020 0.000 1.009 26 L HN 0.573 nan 8.230 nan 0.000 0.447 27 G N 1.070 109.878 108.800 0.014 0.000 2.258 27 G HA2 -0.267 3.693 3.960 0.000 0.000 0.274 27 G HA3 -0.267 3.693 3.960 0.000 0.000 0.274 27 G C 0.219 175.129 174.900 0.017 0.000 1.021 27 G CA 0.566 45.674 45.100 0.014 0.000 0.798 27 G HN 0.348 nan 8.290 nan 0.000 0.507 28 V N -2.793 117.133 119.914 0.021 0.000 3.046 28 V HA 1.011 5.131 4.120 0.000 0.000 0.316 28 V C 0.839 176.950 176.094 0.029 0.000 1.104 28 V CA -0.299 62.017 62.300 0.027 0.000 1.006 28 V CB 1.786 33.628 31.823 0.032 0.000 1.058 28 V HN 1.189 nan 8.190 nan 0.000 0.440 29 G N 0.995 109.818 108.800 0.039 0.000 2.539 29 G HA2 0.533 4.493 3.960 0.000 0.000 0.258 29 G HA3 0.533 4.493 3.960 0.000 0.000 0.258 29 G C -0.972 173.948 174.900 0.034 0.000 1.202 29 G CA -0.450 44.675 45.100 0.041 0.000 0.851 29 G HN 1.162 nan 8.290 nan 0.000 0.556 30 L N 0.789 122.023 121.223 0.018 0.000 2.317 30 L HA 0.775 5.115 4.340 0.000 0.000 0.281 30 L C -0.958 175.894 176.870 -0.029 0.000 1.024 30 L CA -0.954 53.885 54.840 -0.002 0.000 0.810 30 L CB 1.812 43.869 42.059 -0.002 0.000 1.240 30 L HN 0.400 nan 8.230 nan 0.000 0.427 31 L N 4.254 125.432 121.223 -0.075 0.000 2.362 31 L HA 0.575 4.915 4.340 0.000 0.000 0.275 31 L C -1.286 175.522 176.870 -0.104 0.000 0.998 31 L CA -0.182 54.569 54.840 -0.148 0.000 0.820 31 L CB 1.684 43.515 42.059 -0.380 0.000 1.270 31 L HN 0.782 nan 8.230 nan 0.000 0.415 32 D N 1.466 121.823 120.400 -0.072 0.000 2.193 32 D HA 0.304 4.945 4.640 0.000 0.000 0.244 32 D C 1.014 177.292 176.300 -0.036 0.000 1.064 32 D CA 0.204 54.182 54.000 -0.036 0.000 0.845 32 D CB 1.700 42.495 40.800 -0.007 0.000 1.148 32 D HN 0.718 nan 8.370 nan 0.000 0.464 33 T N 0.447 114.989 114.554 -0.020 0.000 2.915 33 T HA -0.133 4.217 4.350 0.000 0.000 0.269 33 T C 1.125 175.842 174.700 0.029 0.000 1.071 33 T CA 0.779 62.869 62.100 -0.016 0.000 1.132 33 T CB -0.104 68.755 68.868 -0.015 0.000 0.878 33 T HN 0.302 nan 8.240 nan 0.000 0.479 34 D N 1.290 121.732 120.400 0.069 0.000 2.097 34 D HA -0.037 4.603 4.640 0.000 0.000 0.195 34 D C 2.318 178.667 176.300 0.083 0.000 0.989 34 D CA 0.736 54.807 54.000 0.120 0.000 0.827 34 D CB -0.521 40.352 40.800 0.121 0.000 0.966 34 D HN 0.291 nan 8.370 nan 0.000 0.456 35 V N 1.356 121.296 119.914 0.043 0.000 2.332 35 V HA -0.248 3.872 4.120 0.000 0.000 0.248 35 V C 2.486 178.593 176.094 0.022 0.000 1.055 35 V CA 1.844 64.161 62.300 0.028 0.000 1.038 35 V CB -0.743 31.086 31.823 0.009 0.000 0.651 35 V HN 0.191 nan 8.190 nan 0.000 0.450 36 A N -0.311 122.511 122.820 0.003 0.000 1.930 36 A HA -0.145 4.175 4.320 0.000 0.000 0.217 36 A C 2.167 179.758 177.584 0.012 0.000 1.175 36 A CA 1.721 53.756 52.037 -0.004 0.000 0.627 36 A CB -0.503 18.476 19.000 -0.036 0.000 0.815 36 A HN 0.511 nan 8.150 nan 0.000 0.443 37 I N -0.265 120.320 120.570 0.025 0.000 2.226 37 I HA -0.266 3.904 4.170 0.000 0.000 0.245 37 I C 2.474 178.624 176.117 0.056 0.000 1.100 37 I CA 1.583 62.902 61.300 0.032 0.000 1.374 37 I CB -0.403 37.634 38.000 0.061 0.000 1.057 37 I HN 0.431 nan 8.210 nan 0.000 0.413 38 E N 0.367 120.610 120.200 0.072 0.000 2.110 38 E HA -0.258 4.092 4.350 0.000 0.000 0.193 38 E C 2.209 178.835 176.600 0.043 0.000 0.988 38 E CA 1.056 57.495 56.400 0.065 0.000 0.804 38 E CB -0.131 29.607 29.700 0.064 0.000 0.745 38 E HN 0.590 nan 8.360 nan 0.000 0.458 39 Q N 0.299 120.120 119.800 0.035 0.000 2.050 39 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 39 Q C 2.290 178.305 176.000 0.025 0.000 0.980 39 Q CA 0.972 56.792 55.803 0.028 0.000 0.840 39 Q CB -0.031 28.723 28.738 0.026 0.000 0.898 39 Q HN 0.150 nan 8.270 nan 0.000 0.424 40 R N 0.065 120.578 120.500 0.022 0.000 2.090 40 R HA -0.064 4.276 4.340 0.000 0.000 0.228 40 R C 2.362 178.670 176.300 0.015 0.000 1.110 40 R CA 1.819 57.928 56.100 0.016 0.000 0.973 40 R CB -0.788 29.516 30.300 0.008 0.000 0.869 40 R HN 0.437 nan 8.270 nan 0.000 0.440 41 T N -3.147 111.420 114.554 0.021 0.000 3.054 41 T HA 0.134 4.484 4.350 0.000 0.000 0.259 41 T C 1.495 176.211 174.700 0.027 0.000 1.092 41 T CA 0.754 62.868 62.100 0.023 0.000 1.121 41 T CB 0.200 69.089 68.868 0.034 0.000 0.912 41 T HN 0.392 nan 8.240 nan 0.000 0.489 42 G N 1.815 110.632 108.800 0.029 0.000 2.166 42 G HA2 -0.279 3.681 3.960 0.000 0.000 0.260 42 G HA3 -0.279 3.681 3.960 0.000 0.000 0.260 42 G C 0.076 174.997 174.900 0.035 0.000 0.986 42 G CA 0.276 45.393 45.100 0.029 0.000 0.683 42 G HN 0.733 nan 8.290 nan 0.000 0.527 43 R N -0.204 120.324 120.500 0.047 0.000 2.803 43 R HA 0.662 5.002 4.340 0.000 0.000 0.276 43 R C 0.426 176.768 176.300 0.070 0.000 0.978 43 R CA -0.037 56.096 56.100 0.055 0.000 0.939 43 R CB 1.555 31.892 30.300 0.062 0.000 1.179 43 R HN 0.362 nan 8.270 nan 0.000 0.472 44 S N 1.164 116.903 115.700 0.065 0.000 2.576 44 S HA 0.118 4.588 4.470 0.000 0.000 0.276 44 S C 1.464 176.126 174.600 0.105 0.000 1.339 44 S CA -0.555 57.686 58.200 0.069 0.000 1.039 44 S CB 0.443 63.670 63.200 0.045 0.000 0.902 44 S HN 0.611 nan 8.310 nan 0.000 0.516 45 I N 3.283 123.921 120.570 0.113 0.000 2.208 45 I HA -0.184 3.986 4.170 0.000 0.000 0.245 45 I C 2.814 179.004 176.117 0.122 0.000 1.097 45 I CA 1.549 62.938 61.300 0.149 0.000 1.363 45 I CB -0.889 37.170 38.000 0.100 0.000 1.051 45 I HN 0.873 nan 8.210 nan 0.000 0.413 46 A N 0.534 123.376 122.820 0.035 0.000 1.917 46 A HA -0.339 3.981 4.320 0.000 0.000 0.219 46 A C 1.982 179.616 177.584 0.084 0.000 1.182 46 A CA 2.514 54.560 52.037 0.016 0.000 0.633 46 A CB -0.813 18.172 19.000 -0.025 0.000 0.819 46 A HN 0.512 nan 8.150 nan 0.000 0.448 47 D N -0.394 120.055 120.400 0.081 0.000 2.117 47 D HA -0.110 4.530 4.640 0.000 0.000 0.198 47 D C 1.711 178.072 176.300 0.100 0.000 0.982 47 D CA 1.391 55.437 54.000 0.077 0.000 0.828 47 D CB -0.215 40.621 40.800 0.061 0.000 0.967 47 D HN 0.514 nan 8.370 nan 0.000 0.464 48 I N -0.565 120.086 120.570 0.135 0.000 2.179 48 I HA -0.231 3.939 4.170 0.000 0.000 0.242 48 I C 1.865 178.035 176.117 0.089 0.000 1.088 48 I CA 0.772 62.147 61.300 0.126 0.000 1.357 48 I CB -0.385 37.742 38.000 0.212 0.000 1.051 48 I HN 0.028 nan 8.210 nan 0.000 0.409 49 F N 1.030 120.966 119.950 -0.023 0.000 2.102 49 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 49 F C 2.632 178.421 175.800 -0.018 0.000 1.105 49 F CA 1.663 59.634 58.000 -0.047 0.000 1.239 49 F CB -0.700 38.219 39.000 -0.134 0.000 0.991 49 F HN -0.001 nan 8.300 nan 0.000 0.474 50 A N -0.567 122.362 122.820 0.181 0.000 1.930 50 A HA -0.175 4.145 4.320 0.000 0.000 0.217 50 A C 2.178 179.802 177.584 0.066 0.000 1.175 50 A CA 2.380 54.476 52.037 0.098 0.000 0.627 50 A CB -1.204 17.836 19.000 0.066 0.000 0.815 50 A HN 0.439 nan 8.150 nan 0.000 0.443 51 T N -4.810 109.780 114.554 0.060 0.000 3.018 51 T HA 0.107 4.457 4.350 0.000 0.000 0.246 51 T C 0.959 175.675 174.700 0.026 0.000 1.026 51 T CA 0.943 63.066 62.100 0.038 0.000 1.081 51 T CB 0.069 68.957 68.868 0.034 0.000 0.970 51 T HN 0.216 nan 8.240 nan 0.000 0.475 52 D N 1.002 121.415 120.400 0.022 0.000 2.423 52 D HA 0.413 5.054 4.640 0.000 0.000 0.212 52 D C 1.176 177.464 176.300 -0.020 0.000 1.060 52 D CA 1.083 55.083 54.000 0.000 0.000 0.872 52 D CB 0.750 41.547 40.800 -0.004 0.000 1.012 52 D HN 0.713 nan 8.370 nan 0.000 0.503 53 G N 1.239 110.019 108.800 -0.032 0.000 2.662 53 G HA2 -0.225 3.735 3.960 0.000 0.000 0.686 53 G HA3 -0.225 3.735 3.960 0.000 0.000 0.686 53 G C 0.465 175.246 174.900 -0.199 0.000 1.271 53 G CA -0.034 45.034 45.100 -0.054 0.000 0.816 53 G HN 0.071 nan 8.290 nan 0.000 0.608 54 E N -0.396 119.686 120.200 -0.196 0.000 2.077 54 E HA -0.190 4.160 4.350 0.000 0.000 0.193 54 E C 2.331 178.834 176.600 -0.163 0.000 0.989 54 E CA 1.855 58.049 56.400 -0.345 0.000 0.800 54 E CB -0.059 29.630 29.700 -0.017 0.000 0.746 54 E HN 0.428 nan 8.360 nan 0.000 0.452 55 Q N 0.521 120.273 119.800 -0.079 0.000 2.084 55 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 55 Q C 1.941 177.898 176.000 -0.071 0.000 0.978 55 Q CA 1.744 57.515 55.803 -0.053 0.000 0.844 55 Q CB -0.363 28.355 28.738 -0.033 0.000 0.898 55 Q HN 0.345 nan 8.270 nan 0.000 0.426 56 E N -0.044 120.110 120.200 -0.076 0.000 2.110 56 E HA -0.166 4.184 4.350 0.000 0.000 0.193 56 E C 1.689 178.224 176.600 -0.108 0.000 0.988 56 E CA 0.863 57.217 56.400 -0.078 0.000 0.804 56 E CB -0.490 29.176 29.700 -0.056 0.000 0.745 56 E HN 0.279 nan 8.360 nan 0.000 0.458 57 F N 1.374 121.151 119.950 -0.289 0.000 2.095 57 F HA -0.164 4.363 4.527 0.000 0.000 0.298 57 F C 2.006 177.689 175.800 -0.194 0.000 1.104 57 F CA 1.727 59.533 58.000 -0.322 0.000 1.232 57 F CB -0.118 38.445 39.000 -0.727 0.000 0.987 57 F HN -0.032 nan 8.300 nan 0.000 0.475 58 R N 0.618 121.012 120.500 -0.177 0.000 2.120 58 R HA -0.107 4.233 4.340 0.000 0.000 0.234 58 R C 2.287 178.456 176.300 -0.218 0.000 1.123 58 R CA 1.394 57.387 56.100 -0.179 0.000 0.975 58 R CB -0.821 29.460 30.300 -0.032 0.000 0.866 58 R HN 0.408 nan 8.270 nan 0.000 0.446 59 R N 0.250 120.644 120.500 -0.177 0.000 2.075 59 R HA -0.007 4.333 4.340 0.000 0.000 0.232 59 R C 2.457 178.650 176.300 -0.177 0.000 1.126 59 R CA 1.180 57.194 56.100 -0.143 0.000 0.963 59 R CB -0.410 29.830 30.300 -0.100 0.000 0.858 59 R HN 0.185 nan 8.270 nan 0.000 0.435 60 I N 0.808 121.235 120.570 -0.239 0.000 2.179 60 I HA -0.281 3.889 4.170 0.000 0.000 0.242 60 I C 2.696 178.637 176.117 -0.294 0.000 1.088 60 I CA 1.409 62.565 61.300 -0.241 0.000 1.357 60 I CB -0.350 37.493 38.000 -0.262 0.000 1.051 60 I HN 0.275 nan 8.210 nan 0.000 0.409 61 E N 1.177 121.081 120.200 -0.494 0.000 2.085 61 E HA -0.323 4.027 4.350 0.000 0.000 0.194 61 E C 2.118 178.588 176.600 -0.217 0.000 0.994 61 E CA 1.718 57.860 56.400 -0.431 0.000 0.801 61 E CB -0.086 29.245 29.700 -0.615 0.000 0.743 61 E HN 0.499 nan 8.360 nan 0.000 0.453 62 E N 0.128 120.218 120.200 -0.182 0.000 2.077 62 E HA -0.235 4.115 4.350 0.000 0.000 0.193 62 E C 1.574 178.122 176.600 -0.086 0.000 0.989 62 E CA 1.660 57.996 56.400 -0.108 0.000 0.800 62 E CB -0.003 29.644 29.700 -0.088 0.000 0.746 62 E HN 0.293 nan 8.360 nan 0.000 0.452 63 D N 0.101 120.445 120.400 -0.093 0.000 2.117 63 D HA -0.137 4.504 4.640 0.000 0.000 0.197 63 D C 2.110 178.377 176.300 -0.055 0.000 0.987 63 D CA 1.070 55.031 54.000 -0.065 0.000 0.829 63 D CB -0.226 40.535 40.800 -0.064 0.000 0.961 63 D HN 0.131 nan 8.370 nan 0.000 0.460 64 V N 0.824 120.693 119.914 -0.075 0.000 2.343 64 V HA -0.202 3.918 4.120 0.000 0.000 0.247 64 V C 2.682 178.750 176.094 -0.043 0.000 1.051 64 V CA 1.026 63.293 62.300 -0.054 0.000 1.036 64 V CB -0.492 31.290 31.823 -0.069 0.000 0.654 64 V HN 0.055 nan 8.190 nan 0.000 0.451 65 V N -0.043 119.837 119.914 -0.056 0.000 2.343 65 V HA -0.267 3.853 4.120 0.000 0.000 0.247 65 V C 2.586 178.658 176.094 -0.036 0.000 1.051 65 V CA 2.147 64.418 62.300 -0.049 0.000 1.036 65 V CB -0.796 30.996 31.823 -0.051 0.000 0.654 65 V HN 0.473 nan 8.190 nan 0.000 0.451 66 R N 0.166 120.649 120.500 -0.029 0.000 2.081 66 R HA -0.088 4.252 4.340 0.000 0.000 0.235 66 R C 2.458 178.761 176.300 0.005 0.000 1.131 66 R CA 1.431 57.525 56.100 -0.011 0.000 0.960 66 R CB -0.635 29.659 30.300 -0.010 0.000 0.856 66 R HN 0.531 nan 8.270 nan 0.000 0.436 67 A N 1.324 124.148 122.820 0.007 0.000 1.902 67 A HA -0.137 4.183 4.320 0.000 0.000 0.217 67 A C 2.382 180.005 177.584 0.065 0.000 1.181 67 A CA 1.748 53.802 52.037 0.029 0.000 0.623 67 A CB -0.719 18.296 19.000 0.026 0.000 0.818 67 A HN 0.402 nan 8.150 nan 0.000 0.443 68 A N -0.314 122.545 122.820 0.064 0.000 1.933 68 A HA -0.037 4.283 4.320 0.000 0.000 0.218 68 A C 2.135 179.770 177.584 0.084 0.000 1.175 68 A CA 1.481 53.589 52.037 0.118 0.000 0.628 68 A CB -0.615 18.377 19.000 -0.013 0.000 0.814 68 A HN 0.479 nan 8.150 nan 0.000 0.444 69 L N -0.915 120.305 121.223 -0.004 0.000 2.131 69 L HA -0.197 4.143 4.340 0.000 0.000 0.210 69 L C 2.998 179.897 176.870 0.049 0.000 1.092 69 L CA 1.043 55.845 54.840 -0.063 0.000 0.759 69 L CB -0.431 41.535 42.059 -0.156 0.000 0.903 69 L HN 0.448 nan 8.230 nan 0.000 0.435 70 A N -0.506 122.352 122.820 0.063 0.000 1.898 70 A HA -0.134 4.186 4.320 0.000 0.000 0.214 70 A C 1.776 179.387 177.584 0.044 0.000 1.183 70 A CA 1.590 53.666 52.037 0.064 0.000 0.622 70 A CB -0.206 18.821 19.000 0.044 0.000 0.824 70 A HN 0.318 nan 8.150 nan 0.000 0.444 71 D N -1.359 119.064 120.400 0.039 0.000 2.366 71 D HA 0.110 4.750 4.640 0.000 0.000 0.205 71 D C 0.185 176.377 176.300 -0.180 0.000 1.022 71 D CA 0.323 54.289 54.000 -0.057 0.000 0.868 71 D CB -0.042 40.713 40.800 -0.075 0.000 0.953 71 D HN 0.480 nan 8.370 nan 0.000 0.514 72 H N 0.455 119.527 119.070 0.005 0.000 2.499 72 H HA 0.219 4.776 4.556 0.002 0.000 0.340 72 H C 0.006 175.341 175.328 0.012 0.000 1.148 72 H CA -0.140 55.910 56.048 0.004 0.000 1.215 72 H CB 2.044 31.804 29.762 -0.004 0.000 1.529 72 H HN -0.113 nan 8.280 nan 0.000 0.510 73 D N 1.460 121.925 120.400 0.108 0.000 2.433 73 D HA 0.122 4.762 4.640 0.000 0.000 0.211 73 D C 1.394 177.738 176.300 0.073 0.000 1.114 73 D CA 0.096 54.138 54.000 0.070 0.000 0.837 73 D CB 1.141 41.961 40.800 0.033 0.000 0.984 73 D HN 0.686 nan 8.370 nan 0.000 0.505 74 G N 0.172 109.026 108.800 0.090 0.000 3.227 74 G HA2 0.406 4.366 3.960 0.000 0.000 0.171 74 G HA3 0.406 4.366 3.960 0.000 0.000 0.171 74 G C -0.314 174.615 174.900 0.048 0.000 1.463 74 G CA -0.169 44.969 45.100 0.063 0.000 1.016 74 G HN -0.017 nan 8.290 nan 0.000 0.594 75 V N 0.716 120.649 119.914 0.032 0.000 2.439 75 V HA 0.483 4.603 4.120 0.000 0.000 0.282 75 V C -0.640 175.452 176.094 -0.005 0.000 1.039 75 V CA -0.448 61.862 62.300 0.017 0.000 0.913 75 V CB 1.247 33.079 31.823 0.014 0.000 0.983 75 V HN 0.422 nan 8.190 nan 0.000 0.460 76 L N 4.608 125.822 121.223 -0.015 0.000 2.325 76 L HA 0.613 4.953 4.340 0.000 0.000 0.281 76 L C 0.056 176.910 176.870 -0.027 0.000 1.004 76 L CA 0.374 55.188 54.840 -0.043 0.000 0.823 76 L CB 1.865 43.888 42.059 -0.061 0.000 1.236 76 L HN 0.682 nan 8.230 nan 0.000 0.415 77 S N 5.724 121.409 115.700 -0.026 0.000 2.442 77 S HA 0.663 5.134 4.470 0.000 0.000 0.297 77 S C -0.616 173.986 174.600 0.002 0.000 1.131 77 S CA -0.692 57.506 58.200 -0.004 0.000 1.092 77 S CB 0.325 63.525 63.200 0.000 0.000 0.998 77 S HN 0.586 nan 8.310 nan 0.000 0.478 78 L N 4.226 125.462 121.223 0.022 0.000 2.309 78 L HA 0.518 4.858 4.340 0.000 0.000 0.282 78 L C 1.332 178.247 176.870 0.075 0.000 1.036 78 L CA -1.069 53.796 54.840 0.040 0.000 0.806 78 L CB 1.012 43.099 42.059 0.047 0.000 1.220 78 L HN 0.819 nan 8.230 nan 0.000 0.429 79 G N 1.137 109.995 108.800 0.097 0.000 2.474 79 G HA2 0.157 4.117 3.960 0.000 0.000 0.233 79 G HA3 0.157 4.117 3.960 0.000 0.000 0.233 79 G C 1.062 176.053 174.900 0.152 0.000 1.278 79 G CA 0.157 45.338 45.100 0.135 0.000 0.861 79 G HN 0.926 nan 8.290 nan 0.000 0.567 80 G N 0.826 109.715 108.800 0.148 0.000 2.462 80 G HA2 -0.005 3.955 3.960 0.000 0.000 0.220 80 G HA3 -0.005 3.955 3.960 0.000 0.000 0.220 80 G C 1.462 176.485 174.900 0.204 0.000 1.121 80 G CA 1.207 46.422 45.100 0.193 0.000 0.758 80 G HN 1.015 nan 8.290 nan 0.000 0.559 81 G N -0.054 108.842 108.800 0.160 0.000 3.042 81 G HA2 0.359 4.319 3.960 0.000 0.000 0.212 81 G HA3 0.359 4.319 3.960 0.000 0.000 0.212 81 G C 1.619 176.576 174.900 0.095 0.000 1.166 81 G CA 1.028 46.198 45.100 0.118 0.000 0.767 81 G HN 0.514 nan 8.290 nan 0.000 0.546 82 A N 0.875 123.758 122.820 0.105 0.000 1.972 82 A HA 0.005 4.325 4.320 0.000 0.000 0.219 82 A C 2.554 180.139 177.584 0.002 0.000 1.169 82 A CA 1.896 53.967 52.037 0.056 0.000 0.635 82 A CB -0.570 18.463 19.000 0.055 0.000 0.810 82 A HN 0.859 nan 8.150 nan 0.000 0.446 83 V N -1.473 118.426 119.914 -0.025 0.000 3.078 83 V HA -0.134 3.986 4.120 0.000 0.000 0.265 83 V C 2.174 178.194 176.094 -0.122 0.000 1.122 83 V CA 2.196 64.439 62.300 -0.094 0.000 1.141 83 V CB -2.039 29.670 31.823 -0.190 0.000 0.735 83 V HN 0.674 nan 8.190 nan 0.000 0.498 84 T N -2.206 112.288 114.554 -0.100 0.000 3.007 84 T HA 0.016 4.366 4.350 0.000 0.000 0.270 84 T C 1.061 175.728 174.700 -0.054 0.000 1.107 84 T CA 0.973 63.023 62.100 -0.083 0.000 1.118 84 T CB -0.539 68.298 68.868 -0.052 0.000 0.889 84 T HN 0.485 nan 8.240 nan 0.000 0.506 85 S N 3.436 119.110 115.700 -0.042 0.000 2.439 85 S HA 0.317 4.787 4.470 0.000 0.000 0.282 85 S C -1.621 172.956 174.600 -0.039 0.000 1.170 85 S CA -1.234 56.943 58.200 -0.038 0.000 1.054 85 S CB 1.505 64.682 63.200 -0.039 0.000 0.956 85 S HN 0.229 nan 8.310 nan 0.000 0.490 86 P HA -0.084 nan 4.420 nan 0.000 0.218 86 P C 1.600 178.885 177.300 -0.024 0.000 1.148 86 P CA 0.855 63.936 63.100 -0.031 0.000 0.822 86 P CB -0.015 31.669 31.700 -0.027 0.000 0.784 87 G N -0.535 108.250 108.800 -0.025 0.000 2.443 87 G HA2 -0.185 3.775 3.960 0.000 0.000 0.219 87 G HA3 -0.185 3.775 3.960 0.000 0.000 0.219 87 G C 1.594 176.484 174.900 -0.017 0.000 1.131 87 G CA 0.433 45.521 45.100 -0.020 0.000 0.775 87 G HN 0.182 nan 8.290 nan 0.000 0.547 88 V N 0.522 120.422 119.914 -0.023 0.000 2.323 88 V HA -0.106 4.014 4.120 0.000 0.000 0.244 88 V C 2.912 179.001 176.094 -0.008 0.000 1.041 88 V CA 1.676 63.964 62.300 -0.019 0.000 1.025 88 V CB -0.392 31.416 31.823 -0.026 0.000 0.656 88 V HN 0.311 nan 8.190 nan 0.000 0.451 89 R N 0.281 120.772 120.500 -0.015 0.000 2.081 89 R HA -0.142 4.198 4.340 0.000 0.000 0.235 89 R C 2.443 178.749 176.300 0.010 0.000 1.131 89 R CA 1.476 57.571 56.100 -0.008 0.000 0.960 89 R CB -0.676 29.609 30.300 -0.025 0.000 0.856 89 R HN 0.527 nan 8.270 nan 0.000 0.436 90 A N 1.532 124.355 122.820 0.005 0.000 1.883 90 A HA -0.171 4.149 4.320 0.000 0.000 0.217 90 A C 2.399 180.004 177.584 0.035 0.000 1.186 90 A CA 1.905 53.950 52.037 0.014 0.000 0.624 90 A CB -0.676 18.327 19.000 0.005 0.000 0.822 90 A HN 0.415 nan 8.150 nan 0.000 0.444 91 A N -0.744 122.099 122.820 0.039 0.000 2.015 91 A HA 0.086 4.406 4.320 0.000 0.000 0.219 91 A C 2.051 179.724 177.584 0.149 0.000 1.163 91 A CA 1.256 53.336 52.037 0.072 0.000 0.646 91 A CB -0.493 18.530 19.000 0.038 0.000 0.806 91 A HN 0.473 nan 8.150 nan 0.000 0.448 92 L N -0.392 120.901 121.223 0.116 0.000 2.376 92 L HA 0.026 4.366 4.340 0.000 0.000 0.219 92 L C 1.602 178.611 176.870 0.233 0.000 1.133 92 L CA 0.070 55.020 54.840 0.184 0.000 0.816 92 L CB -0.529 41.578 42.059 0.081 0.000 0.933 92 L HN 0.384 nan 8.230 nan 0.000 0.449 93 A N 0.330 123.223 122.820 0.121 0.000 2.561 93 A HA 0.319 4.639 4.320 0.000 0.000 0.251 93 A C 1.426 179.007 177.584 -0.004 0.000 1.062 93 A CA 0.820 52.889 52.037 0.054 0.000 0.761 93 A CB -0.446 18.569 19.000 0.026 0.000 0.986 93 A HN 0.595 nan 8.150 nan 0.000 0.510 94 G N 1.796 110.575 108.800 -0.036 0.000 2.217 94 G HA2 -0.189 3.771 3.960 0.000 0.000 0.246 94 G HA3 -0.189 3.771 3.960 0.000 0.000 0.246 94 G C 0.296 175.076 174.900 -0.200 0.000 0.990 94 G CA 0.368 45.392 45.100 -0.125 0.000 0.627 94 G HN 1.012 nan 8.290 nan 0.000 0.522 95 H N 0.733 119.814 119.070 0.018 0.000 2.505 95 H HA 0.457 5.013 4.556 -0.001 0.000 0.355 95 H C 0.149 175.493 175.328 0.026 0.000 1.179 95 H CA 0.650 56.711 56.048 0.022 0.000 1.343 95 H CB 0.853 30.630 29.762 0.024 0.000 1.501 95 H HN 0.093 nan 8.280 nan 0.000 0.569 96 T N 2.560 117.216 114.554 0.170 0.000 2.779 96 T HA 0.244 4.594 4.350 0.000 0.000 0.296 96 T C 0.056 174.823 174.700 0.113 0.000 0.938 96 T CA -0.408 61.759 62.100 0.112 0.000 1.119 96 T CB -0.105 68.815 68.868 0.086 0.000 0.891 96 T HN 0.188 nan 8.240 nan 0.000 0.526 97 V N 5.041 125.014 119.914 0.098 0.000 2.409 97 V HA 0.320 4.440 4.120 0.000 0.000 0.290 97 V C -0.143 176.008 176.094 0.095 0.000 1.017 97 V CA -0.879 61.475 62.300 0.090 0.000 0.841 97 V CB 1.823 33.702 31.823 0.092 0.000 1.003 97 V HN 0.667 nan 8.190 nan 0.000 0.426 98 V N 5.418 125.385 119.914 0.088 0.000 2.364 98 V HA 0.305 4.425 4.120 0.000 0.000 0.272 98 V C -0.535 175.642 176.094 0.138 0.000 1.036 98 V CA -0.686 61.670 62.300 0.094 0.000 0.880 98 V CB 1.163 33.023 31.823 0.061 0.000 0.991 98 V HN 0.744 nan 8.190 nan 0.000 0.460 99 Y N 6.524 126.819 120.300 -0.010 0.000 2.383 99 Y HA 0.507 5.057 4.550 -0.000 0.000 0.344 99 Y C -0.244 175.611 175.900 -0.075 0.000 0.986 99 Y CA -1.685 56.382 58.100 -0.055 0.000 1.175 99 Y CB 0.832 39.283 38.460 -0.015 0.000 1.152 99 Y HN 0.527 nan 8.280 nan 0.000 0.511 100 L N 7.084 128.295 121.223 -0.020 0.000 2.268 100 L HA 0.317 4.657 4.340 0.000 0.000 0.289 100 L C 0.093 176.752 176.870 -0.351 0.000 1.064 100 L CA -0.170 54.568 54.840 -0.170 0.000 0.824 100 L CB 0.453 42.471 42.059 -0.068 0.000 1.202 100 L HN 0.560 nan 8.230 nan 0.000 0.433 101 E N 3.161 123.056 120.200 -0.509 0.000 2.266 101 E HA 0.575 4.925 4.350 0.000 0.000 0.277 101 E C -0.965 175.517 176.600 -0.195 0.000 1.018 101 E CA -0.518 55.568 56.400 -0.524 0.000 0.840 101 E CB 2.485 31.855 29.700 -0.550 0.000 1.082 101 E HN 0.335 nan 8.360 nan 0.000 0.395 102 I N 1.422 121.944 120.570 -0.080 0.000 2.752 102 I HA 0.146 4.316 4.170 0.000 0.000 0.295 102 I C -0.694 175.460 176.117 0.061 0.000 1.219 102 I CA -0.310 60.990 61.300 -0.000 0.000 1.030 102 I CB 1.992 40.014 38.000 0.037 0.000 1.259 102 I HN 0.574 nan 8.210 nan 0.000 0.423 103 S N 5.473 121.199 115.700 0.043 0.000 2.603 103 S HA 0.614 5.084 4.470 0.000 0.000 0.268 103 S C 1.244 175.895 174.600 0.085 0.000 1.317 103 S CA 0.052 58.290 58.200 0.064 0.000 1.012 103 S CB 1.471 64.685 63.200 0.024 0.000 0.926 103 S HN 0.974 nan 8.310 nan 0.000 0.539 104 A N 2.213 125.102 122.820 0.115 0.000 1.883 104 A HA 0.096 4.416 4.320 0.000 0.000 0.217 104 A C 2.429 179.940 177.584 -0.123 0.000 1.186 104 A CA 1.967 54.063 52.037 0.098 0.000 0.624 104 A CB -1.747 17.344 19.000 0.152 0.000 0.822 104 A HN 1.401 nan 8.150 nan 0.000 0.444 105 A N -0.344 122.436 122.820 -0.068 0.000 1.883 105 A HA -0.170 4.150 4.320 0.000 0.000 0.217 105 A C 1.915 179.418 177.584 -0.134 0.000 1.186 105 A CA 2.031 54.011 52.037 -0.096 0.000 0.624 105 A CB -0.525 18.446 19.000 -0.050 0.000 0.822 105 A HN 0.547 nan 8.150 nan 0.000 0.444 106 E N -0.456 119.681 120.200 -0.106 0.000 2.072 106 E HA 0.009 4.360 4.350 0.000 0.000 0.191 106 E C 2.153 178.657 176.600 -0.160 0.000 0.985 106 E CA 1.046 57.386 56.400 -0.099 0.000 0.801 106 E CB -0.563 29.105 29.700 -0.054 0.000 0.750 106 E HN 0.547 nan 8.360 nan 0.000 0.452 107 G N 0.479 109.138 108.800 -0.234 0.000 2.446 107 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 107 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 107 G C 1.742 176.235 174.900 -0.677 0.000 1.168 107 G CA 0.989 45.851 45.100 -0.396 0.000 0.771 107 G HN 0.170 nan 8.290 nan 0.000 0.551 108 V N 0.680 120.112 119.914 -0.803 0.000 2.287 108 V HA -0.207 3.913 4.120 0.000 0.000 0.248 108 V C 2.942 178.890 176.094 -0.244 0.000 1.053 108 V CA 2.107 64.102 62.300 -0.508 0.000 1.027 108 V CB -0.498 31.111 31.823 -0.358 0.000 0.646 108 V HN 0.321 nan 8.190 nan 0.000 0.447 109 R N -0.247 120.140 120.500 -0.188 0.000 2.091 109 R HA -0.148 4.192 4.340 0.000 0.000 0.238 109 R C 2.418 178.663 176.300 -0.092 0.000 1.136 109 R CA 1.623 57.656 56.100 -0.112 0.000 0.959 109 R CB -0.306 29.941 30.300 -0.088 0.000 0.856 109 R HN 0.466 nan 8.270 nan 0.000 0.437 110 R N -0.289 120.150 120.500 -0.101 0.000 2.275 110 R HA -0.012 4.328 4.340 0.000 0.000 0.199 110 R C 1.444 177.720 176.300 -0.040 0.000 0.989 110 R CA 1.291 57.356 56.100 -0.059 0.000 1.016 110 R CB 0.282 30.556 30.300 -0.044 0.000 0.918 110 R HN 0.291 nan 8.270 nan 0.000 0.473 111 T N -4.159 110.362 114.554 -0.055 0.000 3.092 111 T HA 0.122 4.472 4.350 0.000 0.000 0.258 111 T C 1.496 176.182 174.700 -0.023 0.000 1.031 111 T CA 0.084 62.174 62.100 -0.016 0.000 0.925 111 T CB 1.071 69.959 68.868 0.034 0.000 1.036 111 T HN 0.165 nan 8.240 nan 0.000 0.544 112 G N 0.830 109.607 108.800 -0.039 0.000 2.956 112 G HA2 0.440 4.401 3.960 0.000 0.000 0.207 112 G HA3 0.440 4.401 3.960 0.000 0.000 0.207 112 G C 0.766 175.651 174.900 -0.025 0.000 1.162 112 G CA -0.057 45.023 45.100 -0.034 0.000 0.796 112 G HN 0.680 nan 8.290 nan 0.000 0.527 113 G N 0.738 109.526 108.800 -0.021 0.000 2.489 113 G HA2 0.251 4.211 3.960 0.000 0.000 0.271 113 G HA3 0.251 4.211 3.960 0.000 0.000 0.271 113 G C 0.842 175.732 174.900 -0.017 0.000 1.427 113 G CA 0.071 45.160 45.100 -0.018 0.000 1.057 113 G HN 0.296 nan 8.290 nan 0.000 0.532 114 N N -1.207 117.483 118.700 -0.016 0.000 2.314 114 N HA 0.056 4.796 4.740 0.000 0.000 0.200 114 N C 0.465 175.964 175.510 -0.019 0.000 1.135 114 N CA -0.101 52.939 53.050 -0.017 0.000 0.835 114 N CB -0.224 38.254 38.487 -0.014 0.000 0.989 114 N HN 0.183 nan 8.380 nan 0.000 0.478 115 T N 0.892 115.435 114.554 -0.019 0.000 2.908 115 T HA 0.043 4.393 4.350 0.000 0.000 0.301 115 T C 0.200 174.879 174.700 -0.035 0.000 1.019 115 T CA -0.197 61.890 62.100 -0.023 0.000 1.152 115 T CB 0.847 69.704 68.868 -0.018 0.000 0.966 115 T HN -0.019 nan 8.240 nan 0.000 0.540 116 V N 6.121 126.009 119.914 -0.043 0.000 2.521 116 V HA 0.230 4.350 4.120 0.000 0.000 0.286 116 V C 0.707 176.742 176.094 -0.098 0.000 1.034 116 V CA 0.180 62.441 62.300 -0.064 0.000 1.045 116 V CB 0.137 31.923 31.823 -0.061 0.000 0.974 116 V HN 0.728 nan 8.190 nan 0.000 0.480 117 R N 5.119 125.546 120.500 -0.121 0.000 2.545 117 R HA 0.288 4.628 4.340 0.000 0.000 0.289 117 R C -2.239 173.922 176.300 -0.232 0.000 1.327 117 R CA -1.484 54.515 56.100 -0.168 0.000 1.040 117 R CB 1.615 31.856 30.300 -0.099 0.000 1.176 117 R HN 0.414 nan 8.270 nan 0.000 0.518 118 P HA -0.174 nan 4.420 nan 0.000 0.216 118 P C 0.685 177.782 177.300 -0.339 0.000 1.150 118 P CA 1.309 64.135 63.100 -0.457 0.000 0.843 118 P CB 0.337 31.440 31.700 -0.996 0.000 0.787 119 L N -2.383 118.639 121.223 -0.336 0.000 2.607 119 L HA 0.178 4.518 4.340 0.000 0.000 0.228 119 L C 0.641 177.456 176.870 -0.091 0.000 1.123 119 L CA -0.045 54.691 54.840 -0.174 0.000 0.890 119 L CB 0.158 42.129 42.059 -0.147 0.000 1.103 119 L HN -0.039 nan 8.230 nan 0.000 0.468 120 L N 0.720 121.891 121.223 -0.086 0.000 2.475 120 L HA 0.603 4.943 4.340 0.000 0.000 0.253 120 L C -0.475 176.381 176.870 -0.024 0.000 1.483 120 L CA -0.055 54.774 54.840 -0.018 0.000 0.869 120 L CB 0.832 42.909 42.059 0.029 0.000 1.086 120 L HN -0.051 nan 8.230 nan 0.000 0.514 121 A N 0.692 123.493 122.820 -0.031 0.000 2.401 121 A HA 0.898 5.218 4.320 0.000 0.000 0.310 121 A C 0.308 177.883 177.584 -0.015 0.000 1.075 121 A CA -0.104 51.915 52.037 -0.030 0.000 0.746 121 A CB 1.137 20.109 19.000 -0.047 0.000 1.277 121 A HN 0.582 nan 8.150 nan 0.000 0.425 122 G N 1.110 109.902 108.800 -0.012 0.000 2.651 122 G HA2 0.528 4.488 3.960 0.000 0.000 0.260 122 G HA3 0.528 4.488 3.960 0.000 0.000 0.260 122 G C -1.848 173.047 174.900 -0.007 0.000 1.216 122 G CA -0.795 44.301 45.100 -0.007 0.000 0.913 122 G HN 0.652 nan 8.290 nan 0.000 0.535 123 P HA 0.275 nan 4.420 nan 0.000 0.293 123 P C -0.789 176.513 177.300 0.004 0.000 1.304 123 P CA -0.362 62.737 63.100 -0.001 0.000 0.767 123 P CB 0.665 32.364 31.700 -0.001 0.000 1.247 124 D N -1.556 118.847 120.400 0.005 0.000 2.723 124 D HA -0.160 4.480 4.640 0.000 0.000 0.236 124 D C 1.193 177.506 176.300 0.022 0.000 1.138 124 D CA 0.538 54.545 54.000 0.012 0.000 0.676 124 D CB -1.248 39.559 40.800 0.012 0.000 1.069 124 D HN 0.470 nan 8.370 nan 0.000 0.430 125 R N 0.493 121.005 120.500 0.020 0.000 2.105 125 R HA -0.097 4.243 4.340 0.000 0.000 0.239 125 R C 2.425 178.765 176.300 0.067 0.000 1.135 125 R CA 1.817 57.939 56.100 0.038 0.000 0.967 125 R CB -0.081 30.232 30.300 0.021 0.000 0.861 125 R HN 0.332 nan 8.270 nan 0.000 0.442 126 A N 0.723 123.567 122.820 0.040 0.000 1.902 126 A HA -0.189 4.131 4.320 0.000 0.000 0.217 126 A C 2.021 179.659 177.584 0.090 0.000 1.181 126 A CA 1.341 53.408 52.037 0.050 0.000 0.623 126 A CB -0.440 18.565 19.000 0.008 0.000 0.818 126 A HN 0.307 nan 8.150 nan 0.000 0.443 127 E N 0.636 120.873 120.200 0.062 0.000 2.051 127 E HA -0.215 4.135 4.350 0.000 0.000 0.192 127 E C 1.882 178.523 176.600 0.068 0.000 0.991 127 E CA 1.618 58.053 56.400 0.057 0.000 0.799 127 E CB -0.212 29.509 29.700 0.036 0.000 0.748 127 E HN 0.671 nan 8.360 nan 0.000 0.449 128 K N -0.634 119.808 120.400 0.069 0.000 2.057 128 K HA -0.187 4.133 4.320 0.000 0.000 0.207 128 K C 2.283 178.932 176.600 0.081 0.000 1.049 128 K CA 1.524 57.846 56.287 0.059 0.000 0.931 128 K CB -0.391 32.136 32.500 0.045 0.000 0.714 128 K HN 0.158 nan 8.250 nan 0.000 0.440 129 Y N 1.881 122.187 120.300 0.010 0.000 2.163 129 Y HA -0.176 4.374 4.550 -0.000 0.000 0.288 129 Y C 2.188 178.107 175.900 0.031 0.000 1.136 129 Y CA 1.431 59.544 58.100 0.020 0.000 1.147 129 Y CB 0.078 38.547 38.460 0.015 0.000 0.987 129 Y HN -0.072 nan 8.280 nan 0.000 0.509 130 R N -0.218 120.414 120.500 0.221 0.000 2.105 130 R HA -0.211 4.129 4.340 0.000 0.000 0.239 130 R C 2.450 178.781 176.300 0.052 0.000 1.135 130 R CA 1.167 57.347 56.100 0.132 0.000 0.967 130 R CB -0.710 29.655 30.300 0.109 0.000 0.861 130 R HN 0.430 nan 8.270 nan 0.000 0.442 131 A N 1.452 124.291 122.820 0.032 0.000 1.877 131 A HA -0.138 4.182 4.320 0.000 0.000 0.216 131 A C 2.225 179.795 177.584 -0.023 0.000 1.186 131 A CA 1.168 53.209 52.037 0.007 0.000 0.620 131 A CB -0.585 18.420 19.000 0.009 0.000 0.822 131 A HN 0.172 nan 8.150 nan 0.000 0.443 132 L N -1.362 119.824 121.223 -0.061 0.000 2.042 132 L HA -0.236 4.104 4.340 0.000 0.000 0.210 132 L C 2.861 179.681 176.870 -0.083 0.000 1.076 132 L CA 1.932 56.713 54.840 -0.098 0.000 0.749 132 L CB -0.489 41.462 42.059 -0.180 0.000 0.893 132 L HN 0.558 nan 8.230 nan 0.000 0.432 133 M N -0.314 119.231 119.600 -0.092 0.000 2.067 133 M HA -0.225 4.255 4.480 0.000 0.000 0.260 133 M C 2.434 178.755 176.300 0.035 0.000 1.069 133 M CA 2.122 57.422 55.300 0.001 0.000 1.117 133 M CB -0.135 32.488 32.600 0.038 0.000 1.334 133 M HN 0.281 nan 8.290 nan 0.000 0.407 134 A N 0.260 123.093 122.820 0.022 0.000 1.908 134 A HA -0.258 4.062 4.320 0.000 0.000 0.218 134 A C 2.126 179.708 177.584 -0.003 0.000 1.181 134 A CA 2.267 54.316 52.037 0.021 0.000 0.627 134 A CB -0.754 18.257 19.000 0.019 0.000 0.818 134 A HN 0.609 nan 8.150 nan 0.000 0.445 135 K N -0.795 119.590 120.400 -0.025 0.000 2.062 135 K HA -0.050 4.270 4.320 0.000 0.000 0.205 135 K C 2.217 178.758 176.600 -0.098 0.000 1.051 135 K CA 1.157 57.413 56.287 -0.051 0.000 0.941 135 K CB -0.085 32.384 32.500 -0.052 0.000 0.719 135 K HN 0.439 nan 8.250 nan 0.000 0.440 136 R N -0.216 120.207 120.500 -0.128 0.000 2.210 136 R HA 0.117 4.457 4.340 0.000 0.000 0.203 136 R C 2.266 178.383 176.300 -0.304 0.000 1.010 136 R CA 0.583 56.493 56.100 -0.317 0.000 1.008 136 R CB -0.091 29.948 30.300 -0.436 0.000 0.923 136 R HN 0.156 nan 8.270 nan 0.000 0.469 137 A N 2.937 125.746 122.820 -0.020 0.000 1.896 137 A HA -0.176 4.144 4.320 0.000 0.000 0.220 137 A C -0.401 177.184 177.584 0.002 0.000 1.206 137 A CA 1.680 53.783 52.037 0.111 0.000 0.647 137 A CB -1.573 17.513 19.000 0.143 0.000 0.828 137 A HN 0.180 nan 8.150 nan 0.000 0.455 138 P HA -0.113 nan 4.420 nan 0.000 0.218 138 P C 1.491 178.728 177.300 -0.105 0.000 1.149 138 P CA 1.019 64.092 63.100 -0.045 0.000 0.817 138 P CB -0.238 31.437 31.700 -0.041 0.000 0.785 139 L N -2.547 118.553 121.223 -0.205 0.000 2.072 139 L HA -0.137 4.203 4.340 0.000 0.000 0.205 139 L C 2.795 179.498 176.870 -0.277 0.000 1.079 139 L CA 1.415 56.102 54.840 -0.255 0.000 0.752 139 L CB -1.421 40.431 42.059 -0.346 0.000 0.906 139 L HN -0.099 nan 8.230 nan 0.000 0.436 140 Y N 0.732 120.841 120.300 -0.320 0.000 2.128 140 Y HA -0.218 4.332 4.550 -0.000 0.000 0.284 140 Y C 2.857 178.454 175.900 -0.505 0.000 1.154 140 Y CA 1.129 58.865 58.100 -0.606 0.000 1.149 140 Y CB -0.721 36.947 38.460 -1.320 0.000 0.976 140 Y HN 0.030 nan 8.280 nan 0.000 0.505 141 R N -0.269 120.122 120.500 -0.181 0.000 2.105 141 R HA -0.203 4.137 4.340 0.000 0.000 0.239 141 R C 2.378 178.681 176.300 0.004 0.000 1.135 141 R CA 1.616 57.715 56.100 -0.000 0.000 0.967 141 R CB -0.349 29.997 30.300 0.076 0.000 0.861 141 R HN 0.249 nan 8.270 nan 0.000 0.442 142 R N 0.773 121.255 120.500 -0.030 0.000 2.081 142 R HA -0.116 4.224 4.340 0.000 0.000 0.235 142 R C 2.201 178.499 176.300 -0.003 0.000 1.131 142 R CA 1.681 57.771 56.100 -0.017 0.000 0.960 142 R CB -0.077 30.201 30.300 -0.037 0.000 0.856 142 R HN 0.266 nan 8.270 nan 0.000 0.436 143 V N -2.106 117.802 119.914 -0.011 0.000 3.052 143 V HA 0.354 4.474 4.120 0.000 0.000 0.254 143 V C 0.944 177.065 176.094 0.045 0.000 1.100 143 V CA 0.353 62.663 62.300 0.017 0.000 1.112 143 V CB -0.670 31.161 31.823 0.014 0.000 0.738 143 V HN 0.250 nan 8.190 nan 0.000 0.469 144 A N 1.838 124.687 122.820 0.050 0.000 2.546 144 A HA 0.395 4.716 4.320 0.000 0.000 0.243 144 A C 1.372 179.007 177.584 0.085 0.000 1.063 144 A CA 0.751 52.846 52.037 0.097 0.000 0.757 144 A CB 0.045 19.144 19.000 0.165 0.000 0.991 144 A HN 0.820 nan 8.150 nan 0.000 0.503 145 T N 0.114 114.720 114.554 0.085 0.000 3.022 145 T HA 0.382 4.732 4.350 0.000 0.000 0.250 145 T C 0.398 175.140 174.700 0.070 0.000 1.060 145 T CA 0.394 62.535 62.100 0.068 0.000 1.013 145 T CB -0.047 68.856 68.868 0.059 0.000 0.982 145 T HN 0.589 nan 8.240 nan 0.000 0.508 146 M N 1.610 121.264 119.600 0.090 0.000 2.271 146 M HA 0.462 4.942 4.480 0.000 0.000 0.285 146 M C -1.776 174.591 176.300 0.111 0.000 1.059 146 M CA -0.565 54.782 55.300 0.079 0.000 0.940 146 M CB 2.475 35.112 32.600 0.061 0.000 1.636 146 M HN 0.003 nan 8.290 nan 0.000 0.460 147 R N 3.074 123.623 120.500 0.082 0.000 2.393 147 R HA 0.777 5.117 4.340 0.000 0.000 0.310 147 R C -1.325 174.940 176.300 -0.058 0.000 0.968 147 R CA -0.777 55.351 56.100 0.046 0.000 0.867 147 R CB 2.004 32.349 30.300 0.075 0.000 1.124 147 R HN 0.444 nan 8.270 nan 0.000 0.450 148 V N 1.659 121.480 119.914 -0.155 0.000 2.638 148 V HA 0.136 4.256 4.120 0.000 0.000 0.306 148 V C -0.512 175.466 176.094 -0.192 0.000 1.052 148 V CA -1.068 61.155 62.300 -0.129 0.000 0.885 148 V CB 2.099 33.881 31.823 -0.069 0.000 0.999 148 V HN 0.693 nan 8.190 nan 0.000 0.424 149 D N 2.713 123.035 120.400 -0.130 0.000 2.341 149 D HA 0.395 5.035 4.640 0.000 0.000 0.245 149 D C 0.696 176.950 176.300 -0.076 0.000 1.106 149 D CA 0.391 54.322 54.000 -0.115 0.000 0.905 149 D CB 1.730 42.486 40.800 -0.074 0.000 1.202 149 D HN 0.801 nan 8.370 nan 0.000 0.426 150 T N 0.079 114.590 114.554 -0.073 0.000 3.516 150 T HA 0.247 4.597 4.350 0.000 0.000 0.300 150 T C 0.465 175.146 174.700 -0.032 0.000 0.995 150 T CA -0.653 61.420 62.100 -0.045 0.000 0.982 150 T CB -0.319 68.517 68.868 -0.054 0.000 1.199 150 T HN 0.209 nan 8.240 nan 0.000 0.481 151 N N 1.531 120.214 118.700 -0.029 0.000 2.387 151 N HA 0.188 4.928 4.740 0.000 0.000 0.176 151 N C 1.640 177.139 175.510 -0.018 0.000 1.022 151 N CA 0.515 53.551 53.050 -0.023 0.000 0.883 151 N CB 0.248 38.722 38.487 -0.022 0.000 1.019 151 N HN 0.264 nan 8.380 nan 0.000 0.435 152 R N -0.326 120.166 120.500 -0.013 0.000 2.573 152 R HA 0.228 4.568 4.340 0.000 0.000 0.224 152 R C -0.036 176.261 176.300 -0.005 0.000 0.904 152 R CA -0.190 55.905 56.100 -0.009 0.000 0.995 152 R CB 0.464 30.760 30.300 -0.007 0.000 1.430 152 R HN -0.026 nan 8.270 nan 0.000 0.631 153 R N 2.367 122.868 120.500 0.001 0.000 2.590 153 R HA 0.056 4.396 4.340 0.000 0.000 0.274 153 R C 0.460 176.754 176.300 -0.011 0.000 1.061 153 R CA -0.098 56.004 56.100 0.004 0.000 1.081 153 R CB -0.122 30.195 30.300 0.028 0.000 0.984 153 R HN 0.174 nan 8.270 nan 0.000 0.448 154 N N 3.326 122.015 118.700 -0.019 0.000 2.407 154 N HA -0.057 4.683 4.740 0.000 0.000 0.250 154 N C -1.619 173.870 175.510 -0.034 0.000 1.236 154 N CA -0.962 52.072 53.050 -0.027 0.000 0.879 154 N CB 0.796 39.264 38.487 -0.032 0.000 1.088 154 N HN 0.124 nan 8.380 nan 0.000 0.450 155 P HA -0.096 nan 4.420 nan 0.000 0.223 155 P C 0.880 178.153 177.300 -0.046 0.000 1.140 155 P CA 0.894 63.976 63.100 -0.030 0.000 0.783 155 P CB -0.015 31.671 31.700 -0.023 0.000 0.759 156 G N 0.406 109.169 108.800 -0.061 0.000 2.425 156 G HA2 -0.123 3.837 3.960 0.000 0.000 0.213 156 G HA3 -0.123 3.837 3.960 0.000 0.000 0.213 156 G C 1.542 176.343 174.900 -0.164 0.000 1.201 156 G CA 0.594 45.641 45.100 -0.089 0.000 0.799 156 G HN 0.275 nan 8.290 nan 0.000 0.534 157 A N -0.151 122.555 122.820 -0.191 0.000 2.285 157 A HA 0.152 4.472 4.320 0.000 0.000 0.214 157 A C 2.232 179.601 177.584 -0.359 0.000 1.188 157 A CA 1.718 53.518 52.037 -0.396 0.000 0.707 157 A CB -0.291 18.600 19.000 -0.181 0.000 0.771 157 A HN 0.279 nan 8.150 nan 0.000 0.488 158 V N -1.842 117.988 119.914 -0.139 0.000 2.484 158 V HA -0.078 4.042 4.120 0.000 0.000 0.236 158 V C 2.378 178.456 176.094 -0.026 0.000 1.062 158 V CA 1.257 63.541 62.300 -0.028 0.000 1.081 158 V CB -0.704 31.113 31.823 -0.010 0.000 0.751 158 V HN 0.253 nan 8.190 nan 0.000 0.484 159 V N 0.497 120.385 119.914 -0.043 0.000 2.343 159 V HA -0.216 3.904 4.120 0.000 0.000 0.247 159 V C 2.678 178.754 176.094 -0.029 0.000 1.051 159 V CA 1.967 64.253 62.300 -0.023 0.000 1.036 159 V CB -0.829 30.980 31.823 -0.022 0.000 0.654 159 V HN 0.451 nan 8.190 nan 0.000 0.451 160 R N -0.824 119.628 120.500 -0.080 0.000 2.083 160 R HA -0.176 4.164 4.340 0.000 0.000 0.237 160 R C 2.146 178.440 176.300 -0.011 0.000 1.137 160 R CA 2.084 58.135 56.100 -0.082 0.000 0.951 160 R CB -0.570 29.629 30.300 -0.168 0.000 0.851 160 R HN 0.660 nan 8.270 nan 0.000 0.434 161 H N 0.251 119.319 119.070 -0.004 0.000 2.368 161 H HA -0.055 4.501 4.556 0.000 0.000 0.303 161 H C 2.300 177.627 175.328 -0.001 0.000 1.043 161 H CA 1.274 57.319 56.048 -0.004 0.000 1.238 161 H CB -0.193 29.564 29.762 -0.009 0.000 1.417 161 H HN -0.001 nan 8.280 nan 0.000 0.548 162 I N 0.758 121.420 120.570 0.154 0.000 2.308 162 I HA -0.436 3.734 4.170 0.000 0.000 0.248 162 I C 2.247 178.401 176.117 0.062 0.000 1.002 162 I CA 1.416 62.762 61.300 0.077 0.000 1.307 162 I CB -0.456 37.577 38.000 0.055 0.000 0.997 162 I HN 0.279 nan 8.210 nan 0.000 0.431 163 L N -0.286 120.973 121.223 0.059 0.000 2.089 163 L HA -0.317 4.023 4.340 0.000 0.000 0.213 163 L C 2.662 179.560 176.870 0.047 0.000 1.079 163 L CA 1.832 56.699 54.840 0.045 0.000 0.758 163 L CB -0.715 41.365 42.059 0.034 0.000 0.891 163 L HN 0.371 nan 8.230 nan 0.000 0.433 164 S N 0.122 115.860 115.700 0.064 0.000 2.353 164 S HA -0.207 4.263 4.470 0.000 0.000 0.222 164 S C 2.094 176.714 174.600 0.033 0.000 1.035 164 S CA 1.377 59.608 58.200 0.051 0.000 1.025 164 S CB -0.128 63.109 63.200 0.062 0.000 0.902 164 S HN 0.362 nan 8.310 nan 0.000 0.440 165 R N 0.117 120.636 120.500 0.032 0.000 2.280 165 R HA 0.232 4.572 4.340 0.000 0.000 0.207 165 R C 1.973 178.289 176.300 0.027 0.000 1.043 165 R CA 0.583 56.697 56.100 0.022 0.000 1.006 165 R CB -0.161 30.150 30.300 0.018 0.000 0.885 165 R HN 0.434 nan 8.270 nan 0.000 0.467 166 L N -0.275 120.966 121.223 0.031 0.000 2.375 166 L HA -0.034 4.307 4.340 0.000 0.000 0.215 166 L C 1.857 178.743 176.870 0.026 0.000 1.108 166 L CA 0.992 55.850 54.840 0.031 0.000 0.830 166 L CB 0.015 42.094 42.059 0.033 0.000 0.959 166 L HN 0.232 nan 8.230 nan 0.000 0.457 167 Q N -0.604 119.211 119.800 0.024 0.000 2.349 167 Q HA 0.073 4.413 4.340 0.000 0.000 0.209 167 Q C 0.389 176.399 176.000 0.017 0.000 0.920 167 Q CA 0.286 56.101 55.803 0.020 0.000 0.901 167 Q CB 1.011 29.761 28.738 0.021 0.000 1.021 167 Q HN 0.367 nan 8.270 nan 0.000 0.519 168 V N -1.579 118.345 119.914 0.016 0.000 2.994 168 V HA 0.578 4.699 4.120 0.000 0.000 0.318 168 V C -2.784 173.317 176.094 0.011 0.000 1.085 168 V CA -2.976 59.332 62.300 0.013 0.000 0.998 168 V CB 1.192 33.022 31.823 0.012 0.000 1.063 168 V HN -0.122 nan 8.190 nan 0.000 0.447 169 P HA 0.508 nan 4.420 nan 0.000 0.267 169 P C -0.243 177.062 177.300 0.008 0.000 1.205 169 P CA 0.720 63.825 63.100 0.008 0.000 0.765 169 P CB 0.669 32.373 31.700 0.006 0.000 0.828 170 S N 0.000 115.706 115.700 0.009 0.000 2.498 170 S HA 0.000 4.470 4.470 0.000 0.000 0.327 170 S CA 0.000 58.206 58.200 0.009 0.000 1.107 170 S CB 0.000 63.203 63.200 0.005 0.000 0.593 170 S HN 0.000 nan 8.310 nan 0.000 0.517