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 2iyr_1_B DATA FIRST_RESID 2 DATA SEQUENCE APKAVLVGLP GSGKSTIGRR LAKALGVGLL DTDVAIEQRT GRSIADIFAT DATA SEQUENCE DGEQEFRRIE EDVVRAALAD HDGVLSLGGG AVTSPGVRAA LAGHTVVYLE DATA SEQUENCE ISAAEGVRRT GGNTVXXLLA 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 0.000 177.639 177.584 0.092 0.000 1.274 2 A CA 0.000 52.118 52.037 0.134 0.000 0.836 2 A CB 0.000 19.111 19.000 0.185 0.000 0.831 3 P HA 0.253 nan 4.420 nan 0.000 0.268 3 P C 0.547 177.884 177.300 0.061 0.000 1.205 3 P CA -0.075 63.059 63.100 0.056 0.000 0.771 3 P CB 0.875 32.636 31.700 0.102 0.000 0.858 4 K N 2.808 123.216 120.400 0.012 0.000 2.103 4 K HA -0.007 4.314 4.320 0.001 0.000 0.207 4 K C 0.126 176.752 176.600 0.044 0.000 1.048 4 K CA 1.491 57.790 56.287 0.019 0.000 0.930 4 K CB -0.240 32.257 32.500 -0.004 0.000 0.716 4 K HN 0.567 nan 8.250 nan 0.000 0.444 5 A N -0.379 122.474 122.820 0.055 0.000 2.491 5 A HA 0.492 4.813 4.320 0.001 0.000 0.293 5 A C -1.551 176.074 177.584 0.068 0.000 1.047 5 A CA -0.850 51.225 52.037 0.063 0.000 0.735 5 A CB 1.660 20.692 19.000 0.053 0.000 1.281 5 A HN -0.085 nan 8.150 nan 0.000 0.398 6 V N 3.660 123.611 119.914 0.063 0.000 2.364 6 V HA 0.368 4.488 4.120 0.001 0.000 0.272 6 V C -0.015 176.104 176.094 0.042 0.000 1.036 6 V CA -0.186 62.139 62.300 0.041 0.000 0.880 6 V CB 0.879 32.708 31.823 0.011 0.000 0.991 6 V HN 0.714 nan 8.190 nan 0.000 0.460 7 L N 6.385 127.627 121.223 0.033 0.000 2.289 7 L HA 0.725 5.066 4.340 0.001 0.000 0.285 7 L C -0.169 176.697 176.870 -0.006 0.000 1.049 7 L CA -0.631 54.222 54.840 0.023 0.000 0.804 7 L CB 1.685 43.756 42.059 0.020 0.000 1.195 7 L HN 0.612 nan 8.230 nan 0.000 0.428 8 V N -0.097 119.793 119.914 -0.039 0.000 2.823 8 V HA 1.098 5.219 4.120 0.001 0.000 0.312 8 V C -0.168 175.744 176.094 -0.304 0.000 1.072 8 V CA -0.238 61.951 62.300 -0.184 0.000 0.937 8 V CB 1.652 33.352 31.823 -0.206 0.000 1.013 8 V HN 0.888 nan 8.190 nan 0.000 0.430 9 G N 1.919 110.394 108.800 -0.542 0.000 2.356 9 G HA2 0.517 4.477 3.960 0.001 0.000 0.294 9 G HA3 0.517 4.477 3.960 0.001 0.000 0.294 9 G C -1.851 172.898 174.900 -0.251 0.000 1.423 9 G CA -0.956 43.887 45.100 -0.429 0.000 0.806 9 G HN 0.921 nan 8.290 nan 0.000 0.527 10 L N 0.688 121.917 121.223 0.010 0.000 2.439 10 L HA 0.468 4.808 4.340 0.001 0.000 0.259 10 L C -1.889 175.071 176.870 0.150 0.000 1.129 10 L CA -1.749 53.192 54.840 0.168 0.000 0.803 10 L CB 1.365 43.550 42.059 0.209 0.000 1.161 10 L HN 0.239 nan 8.230 nan 0.000 0.462 11 P HA 0.082 nan 4.420 nan 0.000 0.261 11 P C 0.517 177.931 177.300 0.190 0.000 1.183 11 P CA 0.959 64.171 63.100 0.187 0.000 0.761 11 P CB 0.541 32.382 31.700 0.235 0.000 0.785 12 G N 2.573 111.421 108.800 0.081 0.000 2.213 12 G HA2 -0.291 3.670 3.960 0.001 0.000 0.226 12 G HA3 -0.291 3.670 3.960 0.001 0.000 0.226 12 G C 1.193 176.122 174.900 0.048 0.000 0.992 12 G CA 0.409 45.542 45.100 0.054 0.000 0.632 12 G HN 0.587 nan 8.290 nan 0.000 0.511 13 S N 0.274 116.005 115.700 0.052 0.000 2.489 13 S HA 0.387 4.857 4.470 0.001 0.000 0.228 13 S C 2.231 176.830 174.600 -0.000 0.000 0.995 13 S CA 1.522 59.733 58.200 0.018 0.000 0.934 13 S CB -0.004 63.202 63.200 0.010 0.000 0.771 13 S HN 2.398 nan 8.310 nan 0.000 0.522 14 G N 1.881 110.685 108.800 0.005 0.000 2.147 14 G HA2 -0.346 3.614 3.960 0.001 0.000 0.244 14 G HA3 -0.346 3.614 3.960 0.001 0.000 0.244 14 G C 0.574 175.474 174.900 0.000 0.000 1.005 14 G CA 0.617 45.717 45.100 -0.000 0.000 0.713 14 G HN 0.616 nan 8.290 nan 0.000 0.515 15 K N 0.334 120.735 120.400 0.002 0.000 2.034 15 K HA -0.160 4.160 4.320 0.001 0.000 0.214 15 K C 2.658 179.262 176.600 0.007 0.000 1.051 15 K CA 2.284 58.571 56.287 0.001 0.000 0.931 15 K CB -0.342 32.156 32.500 -0.003 0.000 0.715 15 K HN 0.407 nan 8.250 nan 0.000 0.446 16 S N -0.245 115.460 115.700 0.009 0.000 2.356 16 S HA -0.153 4.317 4.470 0.001 0.000 0.223 16 S C 2.016 176.622 174.600 0.009 0.000 1.032 16 S CA 1.805 60.012 58.200 0.010 0.000 1.005 16 S CB -0.555 62.651 63.200 0.010 0.000 0.867 16 S HN 0.532 nan 8.310 nan 0.000 0.449 17 T N 1.809 116.367 114.554 0.007 0.000 2.746 17 T HA 0.010 4.361 4.350 0.001 0.000 0.267 17 T C 1.673 176.378 174.700 0.009 0.000 1.039 17 T CA 1.024 63.128 62.100 0.006 0.000 1.142 17 T CB -0.461 68.409 68.868 0.002 0.000 0.866 17 T HN 0.299 nan 8.240 nan 0.000 0.444 18 I N 0.747 121.322 120.570 0.008 0.000 2.252 18 I HA -0.013 4.157 4.170 0.001 0.000 0.245 18 I C 2.806 178.933 176.117 0.018 0.000 1.102 18 I CA 1.229 62.535 61.300 0.011 0.000 1.385 18 I CB -0.596 37.408 38.000 0.007 0.000 1.064 18 I HN 0.361 nan 8.210 nan 0.000 0.414 19 G N 0.443 109.254 108.800 0.019 0.000 2.440 19 G HA2 -0.234 3.727 3.960 0.001 0.000 0.218 19 G HA3 -0.234 3.727 3.960 0.001 0.000 0.218 19 G C 1.828 176.745 174.900 0.029 0.000 1.154 19 G CA 0.517 45.632 45.100 0.026 0.000 0.767 19 G HN 0.261 nan 8.290 nan 0.000 0.552 20 R N -0.023 120.490 120.500 0.022 0.000 2.070 20 R HA -0.001 4.339 4.340 0.001 0.000 0.233 20 R C 2.884 179.197 176.300 0.021 0.000 1.137 20 R CA 1.302 57.415 56.100 0.022 0.000 0.945 20 R CB -0.261 30.048 30.300 0.016 0.000 0.845 20 R HN 0.284 nan 8.270 nan 0.000 0.430 21 R N 0.319 120.829 120.500 0.018 0.000 2.096 21 R HA -0.128 4.212 4.340 0.001 0.000 0.235 21 R C 2.279 178.591 176.300 0.020 0.000 1.127 21 R CA 1.015 57.125 56.100 0.017 0.000 0.968 21 R CB -0.409 29.899 30.300 0.014 0.000 0.861 21 R HN 0.131 nan 8.270 nan 0.000 0.440 22 L N 0.688 121.925 121.223 0.023 0.000 2.056 22 L HA -0.005 4.335 4.340 0.001 0.000 0.207 22 L C 2.237 179.123 176.870 0.026 0.000 1.078 22 L CA 1.803 56.659 54.840 0.026 0.000 0.749 22 L CB -0.575 41.503 42.059 0.031 0.000 0.901 22 L HN 0.112 nan 8.230 nan 0.000 0.433 23 A N -0.445 122.394 122.820 0.032 0.000 1.902 23 A HA -0.252 4.069 4.320 0.001 0.000 0.217 23 A C 2.466 180.065 177.584 0.026 0.000 1.181 23 A CA 1.981 54.039 52.037 0.035 0.000 0.623 23 A CB -0.633 18.397 19.000 0.049 0.000 0.818 23 A HN 0.512 nan 8.150 nan 0.000 0.443 24 K N -0.315 120.099 120.400 0.022 0.000 2.026 24 K HA -0.080 4.241 4.320 0.001 0.000 0.208 24 K C 2.189 178.797 176.600 0.013 0.000 1.048 24 K CA 1.232 57.529 56.287 0.017 0.000 0.929 24 K CB -0.360 32.150 32.500 0.015 0.000 0.713 24 K HN 0.339 nan 8.250 nan 0.000 0.439 25 A N 1.272 124.100 122.820 0.014 0.000 1.940 25 A HA -0.125 4.196 4.320 0.001 0.000 0.219 25 A C 2.061 179.650 177.584 0.008 0.000 1.176 25 A CA 1.303 53.346 52.037 0.011 0.000 0.631 25 A CB -0.488 18.519 19.000 0.012 0.000 0.814 25 A HN 0.358 nan 8.150 nan 0.000 0.446 26 L N -1.207 120.022 121.223 0.009 0.000 2.418 26 L HA 0.140 4.480 4.340 0.001 0.000 0.218 26 L C 1.540 178.411 176.870 0.002 0.000 1.125 26 L CA 0.444 55.288 54.840 0.005 0.000 0.835 26 L CB -0.391 41.671 42.059 0.005 0.000 0.953 26 L HN 0.574 nan 8.230 nan 0.000 0.454 27 G N 1.452 110.255 108.800 0.006 0.000 2.350 27 G HA2 -0.198 3.763 3.960 0.001 0.000 0.298 27 G HA3 -0.198 3.763 3.960 0.001 0.000 0.298 27 G C -0.076 174.824 174.900 0.001 0.000 1.037 27 G CA 0.445 45.547 45.100 0.005 0.000 1.074 27 G HN 0.312 nan 8.290 nan 0.000 0.511 28 V N -2.709 117.208 119.914 0.005 0.000 3.160 28 V HA 1.017 5.137 4.120 0.001 0.000 0.310 28 V C 0.853 176.962 176.094 0.025 0.000 1.181 28 V CA -0.495 61.802 62.300 -0.006 0.000 1.047 28 V CB 1.557 33.362 31.823 -0.030 0.000 1.068 28 V HN 1.414 nan 8.190 nan 0.000 0.441 29 G N 0.471 109.290 108.800 0.031 0.000 2.483 29 G HA2 0.514 4.474 3.960 0.001 0.000 0.248 29 G HA3 0.514 4.474 3.960 0.001 0.000 0.248 29 G C -0.982 174.073 174.900 0.259 0.000 1.248 29 G CA -0.260 44.931 45.100 0.151 0.000 0.838 29 G HN 1.162 nan 8.290 nan 0.000 0.566 30 L N 1.970 123.308 121.223 0.192 0.000 2.305 30 L HA 0.681 5.021 4.340 0.001 0.000 0.284 30 L C -0.770 176.094 176.870 -0.011 0.000 1.013 30 L CA -0.787 54.133 54.840 0.132 0.000 0.819 30 L CB 1.576 43.675 42.059 0.066 0.000 1.227 30 L HN 0.431 nan 8.230 nan 0.000 0.417 31 L N 4.877 125.988 121.223 -0.186 0.000 2.349 31 L HA 0.532 4.872 4.340 0.001 0.000 0.278 31 L C -1.324 175.445 176.870 -0.167 0.000 0.996 31 L CA -0.413 54.220 54.840 -0.344 0.000 0.825 31 L CB 1.370 42.934 42.059 -0.825 0.000 1.243 31 L HN 0.632 nan 8.230 nan 0.000 0.412 32 D N 2.580 122.924 120.400 -0.095 0.000 2.349 32 D HA 0.131 4.771 4.640 0.001 0.000 0.232 32 D C 1.159 177.439 176.300 -0.033 0.000 1.071 32 D CA -0.152 53.824 54.000 -0.041 0.000 0.832 32 D CB 2.023 42.815 40.800 -0.013 0.000 1.086 32 D HN 0.707 nan 8.370 nan 0.000 0.504 33 T N 0.977 115.519 114.554 -0.021 0.000 2.833 33 T HA -0.167 4.183 4.350 0.001 0.000 0.269 33 T C 1.107 175.825 174.700 0.030 0.000 1.054 33 T CA 0.959 63.053 62.100 -0.011 0.000 1.135 33 T CB 0.089 68.952 68.868 -0.009 0.000 0.869 33 T HN 0.233 nan 8.240 nan 0.000 0.466 34 D N 1.129 121.570 120.400 0.069 0.000 2.097 34 D HA -0.013 4.628 4.640 0.001 0.000 0.197 34 D C 2.392 178.743 176.300 0.085 0.000 0.984 34 D CA 0.849 54.923 54.000 0.122 0.000 0.826 34 D CB -0.468 40.405 40.800 0.120 0.000 0.973 34 D HN 0.326 nan 8.370 nan 0.000 0.460 35 V N 1.554 121.495 119.914 0.045 0.000 2.343 35 V HA -0.234 3.887 4.120 0.001 0.000 0.247 35 V C 2.546 178.651 176.094 0.018 0.000 1.051 35 V CA 1.809 64.126 62.300 0.029 0.000 1.036 35 V CB -0.883 30.947 31.823 0.010 0.000 0.654 35 V HN 0.171 nan 8.190 nan 0.000 0.451 36 A N -0.147 122.673 122.820 -0.001 0.000 1.940 36 A HA -0.183 4.137 4.320 0.001 0.000 0.219 36 A C 2.199 179.781 177.584 -0.005 0.000 1.176 36 A CA 1.930 53.958 52.037 -0.015 0.000 0.631 36 A CB -0.558 18.417 19.000 -0.043 0.000 0.814 36 A HN 0.519 nan 8.150 nan 0.000 0.446 37 I N -0.391 120.185 120.570 0.010 0.000 2.179 37 I HA -0.274 3.897 4.170 0.001 0.000 0.242 37 I C 2.500 178.642 176.117 0.041 0.000 1.088 37 I CA 1.680 62.988 61.300 0.013 0.000 1.357 37 I CB -0.457 37.561 38.000 0.030 0.000 1.051 37 I HN 0.436 nan 8.210 nan 0.000 0.409 38 E N 0.379 120.618 120.200 0.064 0.000 2.085 38 E HA -0.293 4.058 4.350 0.001 0.000 0.194 38 E C 2.180 178.800 176.600 0.033 0.000 0.994 38 E CA 1.201 57.636 56.400 0.058 0.000 0.801 38 E CB -0.167 29.569 29.700 0.060 0.000 0.743 38 E HN 0.585 nan 8.360 nan 0.000 0.453 39 Q N -0.040 119.772 119.800 0.021 0.000 2.230 39 Q HA -0.068 4.272 4.340 0.001 0.000 0.202 39 Q C 2.220 178.224 176.000 0.007 0.000 0.963 39 Q CA 0.544 56.354 55.803 0.011 0.000 0.866 39 Q CB 0.085 28.826 28.738 0.004 0.000 0.931 39 Q HN 0.055 nan 8.270 nan 0.000 0.452 40 R N 0.379 120.881 120.500 0.004 0.000 2.173 40 R HA -0.050 4.291 4.340 0.001 0.000 0.208 40 R C 1.752 178.052 176.300 0.001 0.000 1.035 40 R CA 1.741 57.840 56.100 -0.003 0.000 1.004 40 R CB 0.179 30.471 30.300 -0.014 0.000 0.917 40 R HN 0.335 nan 8.270 nan 0.000 0.462 41 T N -4.616 109.944 114.554 0.010 0.000 3.000 41 T HA 0.193 4.544 4.350 0.001 0.000 0.248 41 T C 1.262 175.974 174.700 0.020 0.000 1.034 41 T CA 0.685 62.793 62.100 0.015 0.000 1.060 41 T CB 0.447 69.331 68.868 0.026 0.000 0.983 41 T HN 0.268 nan 8.240 nan 0.000 0.482 42 G N 2.115 110.930 108.800 0.024 0.000 2.143 42 G HA2 -0.229 3.731 3.960 0.001 0.000 0.248 42 G HA3 -0.229 3.731 3.960 0.001 0.000 0.248 42 G C -0.031 174.888 174.900 0.031 0.000 0.991 42 G CA 0.033 45.148 45.100 0.024 0.000 0.689 42 G HN 0.779 nan 8.290 nan 0.000 0.522 43 R N -0.046 120.481 120.500 0.044 0.000 2.807 43 R HA 0.684 5.025 4.340 0.001 0.000 0.276 43 R C 0.450 176.793 176.300 0.072 0.000 0.979 43 R CA -0.137 55.996 56.100 0.055 0.000 0.928 43 R CB 1.616 31.954 30.300 0.063 0.000 1.191 43 R HN 0.462 nan 8.270 nan 0.000 0.471 44 S N 0.815 116.555 115.700 0.067 0.000 2.592 44 S HA 0.182 4.652 4.470 0.001 0.000 0.271 44 S C 1.330 175.994 174.600 0.108 0.000 1.326 44 S CA -0.646 57.597 58.200 0.072 0.000 1.024 44 S CB 0.586 63.813 63.200 0.044 0.000 0.921 44 S HN 0.612 nan 8.310 nan 0.000 0.527 45 I N 1.874 122.513 120.570 0.115 0.000 2.208 45 I HA -0.178 3.993 4.170 0.001 0.000 0.245 45 I C 2.852 179.037 176.117 0.114 0.000 1.097 45 I CA 1.720 63.105 61.300 0.140 0.000 1.363 45 I CB -0.834 37.202 38.000 0.060 0.000 1.051 45 I HN 0.882 nan 8.210 nan 0.000 0.413 46 A N 0.199 123.039 122.820 0.034 0.000 1.933 46 A HA -0.256 4.064 4.320 0.001 0.000 0.218 46 A C 1.966 179.601 177.584 0.084 0.000 1.175 46 A CA 2.193 54.242 52.037 0.019 0.000 0.628 46 A CB -0.603 18.382 19.000 -0.024 0.000 0.814 46 A HN 0.340 nan 8.150 nan 0.000 0.444 47 D N -0.127 120.319 120.400 0.077 0.000 2.144 47 D HA -0.077 4.564 4.640 0.001 0.000 0.200 47 D C 1.821 178.177 176.300 0.093 0.000 0.978 47 D CA 1.054 55.098 54.000 0.074 0.000 0.833 47 D CB -0.264 40.570 40.800 0.056 0.000 0.961 47 D HN 0.540 nan 8.370 nan 0.000 0.470 48 I N -0.310 120.336 120.570 0.126 0.000 2.252 48 I HA -0.236 3.934 4.170 0.001 0.000 0.245 48 I C 1.999 178.153 176.117 0.061 0.000 1.102 48 I CA 0.667 62.037 61.300 0.116 0.000 1.385 48 I CB -0.243 37.889 38.000 0.221 0.000 1.064 48 I HN -0.095 nan 8.210 nan 0.000 0.414 49 F N 1.156 121.082 119.950 -0.040 0.000 2.102 49 F HA -0.246 4.281 4.527 0.001 0.000 0.298 49 F C 2.639 178.421 175.800 -0.030 0.000 1.105 49 F CA 1.708 59.666 58.000 -0.070 0.000 1.239 49 F CB -0.691 38.215 39.000 -0.157 0.000 0.991 49 F HN -0.002 nan 8.300 nan 0.000 0.474 50 A N -0.263 122.656 122.820 0.165 0.000 1.865 50 A HA -0.238 4.082 4.320 0.001 0.000 0.217 50 A C 2.263 179.881 177.584 0.057 0.000 1.191 50 A CA 2.737 54.829 52.037 0.091 0.000 0.623 50 A CB -1.433 17.604 19.000 0.062 0.000 0.826 50 A HN 0.440 nan 8.150 nan 0.000 0.444 51 T N -4.085 110.497 114.554 0.046 0.000 2.976 51 T HA 0.014 4.365 4.350 0.001 0.000 0.257 51 T C 1.146 175.854 174.700 0.014 0.000 1.051 51 T CA 1.330 63.447 62.100 0.027 0.000 1.141 51 T CB -0.070 68.814 68.868 0.026 0.000 0.881 51 T HN 0.297 nan 8.240 nan 0.000 0.461 52 D N 0.938 121.340 120.400 0.003 0.000 2.423 52 D HA 0.358 4.998 4.640 0.001 0.000 0.208 52 D C 1.191 177.462 176.300 -0.047 0.000 1.068 52 D CA 1.001 54.990 54.000 -0.018 0.000 0.860 52 D CB 0.767 41.557 40.800 -0.017 0.000 0.992 52 D HN 0.703 nan 8.370 nan 0.000 0.504 53 G N 1.674 110.430 108.800 -0.073 0.000 2.699 53 G HA2 -0.246 3.715 3.960 0.001 0.000 0.686 53 G HA3 -0.246 3.715 3.960 0.001 0.000 0.686 53 G C 0.540 175.258 174.900 -0.304 0.000 1.301 53 G CA 0.036 45.070 45.100 -0.110 0.000 0.816 53 G HN 0.104 nan 8.290 nan 0.000 0.595 54 E N -0.229 119.768 120.200 -0.337 0.000 2.085 54 E HA -0.235 4.115 4.350 0.001 0.000 0.194 54 E C 2.308 178.787 176.600 -0.202 0.000 0.994 54 E CA 1.998 58.104 56.400 -0.490 0.000 0.801 54 E CB -0.106 29.561 29.700 -0.054 0.000 0.743 54 E HN 0.626 nan 8.360 nan 0.000 0.453 55 Q N 0.193 119.932 119.800 -0.100 0.000 2.050 55 Q HA -0.259 4.082 4.340 0.001 0.000 0.202 55 Q C 2.026 177.985 176.000 -0.068 0.000 0.980 55 Q CA 1.981 57.750 55.803 -0.057 0.000 0.840 55 Q CB -0.081 28.635 28.738 -0.037 0.000 0.898 55 Q HN 0.194 nan 8.270 nan 0.000 0.424 56 E N -0.261 119.892 120.200 -0.079 0.000 2.110 56 E HA -0.193 4.157 4.350 0.001 0.000 0.193 56 E C 1.498 178.052 176.600 -0.078 0.000 0.988 56 E CA 1.263 57.621 56.400 -0.070 0.000 0.804 56 E CB -0.492 29.176 29.700 -0.054 0.000 0.745 56 E HN 0.490 nan 8.360 nan 0.000 0.458 57 F N 1.032 120.813 119.950 -0.281 0.000 2.126 57 F HA -0.166 4.362 4.527 0.001 0.000 0.299 57 F C 1.967 177.673 175.800 -0.157 0.000 1.096 57 F CA 1.502 59.337 58.000 -0.275 0.000 1.255 57 F CB -0.057 38.597 39.000 -0.576 0.000 0.997 57 F HN -0.042 nan 8.300 nan 0.000 0.479 58 R N 0.553 120.984 120.500 -0.115 0.000 2.105 58 R HA -0.157 4.183 4.340 0.001 0.000 0.239 58 R C 2.413 178.606 176.300 -0.179 0.000 1.135 58 R CA 1.379 57.403 56.100 -0.126 0.000 0.967 58 R CB -1.110 29.186 30.300 -0.007 0.000 0.861 58 R HN 0.379 nan 8.270 nan 0.000 0.442 59 R N 0.667 121.079 120.500 -0.147 0.000 2.081 59 R HA -0.069 4.272 4.340 0.001 0.000 0.235 59 R C 2.257 178.462 176.300 -0.157 0.000 1.131 59 R CA 1.408 57.434 56.100 -0.123 0.000 0.960 59 R CB -0.204 30.043 30.300 -0.088 0.000 0.856 59 R HN 0.171 nan 8.270 nan 0.000 0.436 60 I N 0.328 120.765 120.570 -0.221 0.000 2.193 60 I HA -0.221 3.949 4.170 0.001 0.000 0.240 60 I C 2.544 178.491 176.117 -0.283 0.000 1.084 60 I CA 1.320 62.483 61.300 -0.229 0.000 1.365 60 I CB -0.512 37.344 38.000 -0.239 0.000 1.064 60 I HN 0.334 nan 8.210 nan 0.000 0.410 61 E N 1.277 121.194 120.200 -0.472 0.000 2.086 61 E HA -0.344 4.007 4.350 0.001 0.000 0.200 61 E C 2.101 178.582 176.600 -0.199 0.000 1.012 61 E CA 2.025 58.187 56.400 -0.396 0.000 0.812 61 E CB -0.056 29.323 29.700 -0.535 0.000 0.743 61 E HN 0.483 nan 8.360 nan 0.000 0.453 62 E N -0.009 120.094 120.200 -0.162 0.000 2.110 62 E HA -0.220 4.131 4.350 0.001 0.000 0.193 62 E C 1.623 178.174 176.600 -0.081 0.000 0.988 62 E CA 1.510 57.852 56.400 -0.096 0.000 0.804 62 E CB 0.014 29.670 29.700 -0.074 0.000 0.745 62 E HN 0.263 nan 8.360 nan 0.000 0.458 63 D N 0.032 120.378 120.400 -0.090 0.000 2.116 63 D HA -0.166 4.475 4.640 0.001 0.000 0.193 63 D C 2.021 178.282 176.300 -0.065 0.000 0.998 63 D CA 1.354 55.312 54.000 -0.069 0.000 0.836 63 D CB -0.262 40.496 40.800 -0.071 0.000 0.951 63 D HN 0.124 nan 8.370 nan 0.000 0.449 64 V N 0.365 120.229 119.914 -0.084 0.000 2.358 64 V HA -0.169 3.952 4.120 0.001 0.000 0.246 64 V C 2.620 178.676 176.094 -0.063 0.000 1.047 64 V CA 0.889 63.147 62.300 -0.071 0.000 1.035 64 V CB -0.352 31.420 31.823 -0.085 0.000 0.658 64 V HN 0.052 nan 8.190 nan 0.000 0.452 65 V N -0.091 119.781 119.914 -0.070 0.000 2.295 65 V HA -0.267 3.854 4.120 0.001 0.000 0.246 65 V C 2.610 178.671 176.094 -0.056 0.000 1.049 65 V CA 2.109 64.371 62.300 -0.062 0.000 1.024 65 V CB -0.753 31.035 31.823 -0.058 0.000 0.648 65 V HN 0.465 nan 8.190 nan 0.000 0.447 66 R N 0.020 120.494 120.500 -0.045 0.000 2.083 66 R HA -0.180 4.160 4.340 0.001 0.000 0.237 66 R C 2.470 178.762 176.300 -0.013 0.000 1.137 66 R CA 1.633 57.718 56.100 -0.025 0.000 0.951 66 R CB -0.727 29.563 30.300 -0.017 0.000 0.851 66 R HN 0.540 nan 8.270 nan 0.000 0.434 67 A N 1.238 124.048 122.820 -0.017 0.000 1.892 67 A HA -0.192 4.129 4.320 0.001 0.000 0.218 67 A C 2.377 179.964 177.584 0.005 0.000 1.188 67 A CA 1.964 53.999 52.037 -0.005 0.000 0.631 67 A CB -0.817 18.176 19.000 -0.012 0.000 0.822 67 A HN 0.444 nan 8.150 nan 0.000 0.447 68 A N -0.670 122.143 122.820 -0.011 0.000 2.015 68 A HA 0.038 4.358 4.320 0.001 0.000 0.219 68 A C 2.111 179.712 177.584 0.028 0.000 1.163 68 A CA 1.333 53.374 52.037 0.006 0.000 0.646 68 A CB -0.532 18.441 19.000 -0.045 0.000 0.806 68 A HN 0.486 nan 8.150 nan 0.000 0.448 69 L N -1.199 120.006 121.223 -0.029 0.000 2.141 69 L HA -0.163 4.178 4.340 0.001 0.000 0.209 69 L C 2.940 179.863 176.870 0.089 0.000 1.094 69 L CA 0.989 55.783 54.840 -0.076 0.000 0.763 69 L CB -0.353 41.581 42.059 -0.207 0.000 0.908 69 L HN 0.465 nan 8.230 nan 0.000 0.437 70 A N -0.746 122.120 122.820 0.077 0.000 1.911 70 A HA -0.102 4.218 4.320 0.001 0.000 0.212 70 A C 1.846 179.474 177.584 0.073 0.000 1.189 70 A CA 1.090 53.177 52.037 0.084 0.000 0.639 70 A CB -0.168 18.865 19.000 0.056 0.000 0.839 70 A HN 0.252 nan 8.150 nan 0.000 0.449 71 D N -1.180 119.263 120.400 0.071 0.000 2.183 71 D HA 0.045 4.685 4.640 0.001 0.000 0.205 71 D C 0.355 176.718 176.300 0.106 0.000 0.962 71 D CA 0.825 54.871 54.000 0.075 0.000 0.849 71 D CB -0.252 40.591 40.800 0.071 0.000 0.978 71 D HN 0.514 nan 8.370 nan 0.000 0.488 72 H N 0.725 119.803 119.070 0.013 0.000 2.562 72 H HA 0.178 4.734 4.556 0.001 0.000 0.314 72 H C -0.188 175.153 175.328 0.022 0.000 1.079 72 H CA -0.146 55.909 56.048 0.011 0.000 1.349 72 H CB 0.928 30.690 29.762 0.001 0.000 1.432 72 H HN -0.299 nan 8.280 nan 0.000 0.479 73 D N 2.528 122.711 120.400 -0.362 0.000 2.349 73 D HA 0.148 4.788 4.640 0.001 0.000 0.214 73 D C 1.227 177.322 176.300 -0.341 0.000 1.063 73 D CA 0.529 54.383 54.000 -0.243 0.000 0.847 73 D CB 0.628 41.346 40.800 -0.138 0.000 0.933 73 D HN 0.747 nan 8.370 nan 0.000 0.513 74 G N -0.371 107.969 108.800 -0.766 0.000 3.075 74 G HA2 0.369 4.330 3.960 0.001 0.000 0.156 74 G HA3 0.369 4.330 3.960 0.001 0.000 0.156 74 G C -0.378 174.475 174.900 -0.079 0.000 1.403 74 G CA -0.277 44.573 45.100 -0.417 0.000 1.033 74 G HN -0.012 nan 8.290 nan 0.000 0.589 75 V N 0.756 120.744 119.914 0.125 0.000 2.461 75 V HA 0.399 4.520 4.120 0.001 0.000 0.275 75 V C -0.432 175.815 176.094 0.255 0.000 1.047 75 V CA -0.352 62.046 62.300 0.162 0.000 0.955 75 V CB 1.066 32.951 31.823 0.104 0.000 0.988 75 V HN 0.440 nan 8.190 nan 0.000 0.471 76 L N 4.960 126.285 121.223 0.170 0.000 2.305 76 L HA 0.572 4.913 4.340 0.001 0.000 0.284 76 L C 0.159 177.047 176.870 0.029 0.000 1.013 76 L CA 0.487 55.375 54.840 0.080 0.000 0.819 76 L CB 1.822 43.923 42.059 0.071 0.000 1.227 76 L HN 0.633 nan 8.230 nan 0.000 0.417 77 S N 5.184 120.885 115.700 0.003 0.000 2.420 77 S HA 0.528 4.998 4.470 0.001 0.000 0.313 77 S C -0.630 173.974 174.600 0.008 0.000 1.079 77 S CA -0.560 57.645 58.200 0.009 0.000 1.104 77 S CB 0.245 63.450 63.200 0.009 0.000 0.969 77 S HN 0.582 nan 8.310 nan 0.000 0.471 78 L N 5.635 126.868 121.223 0.017 0.000 2.305 78 L HA 0.594 4.935 4.340 0.001 0.000 0.281 78 L C 1.008 177.917 176.870 0.064 0.000 1.085 78 L CA 0.193 55.053 54.840 0.033 0.000 0.813 78 L CB 0.801 42.884 42.059 0.039 0.000 1.157 78 L HN 0.754 nan 8.230 nan 0.000 0.436 79 G N 2.944 111.797 108.800 0.088 0.000 2.391 79 G HA2 0.220 4.181 3.960 0.001 0.000 0.234 79 G HA3 0.220 4.181 3.960 0.001 0.000 0.234 79 G C 0.963 175.961 174.900 0.164 0.000 1.284 79 G CA 0.083 45.264 45.100 0.134 0.000 0.873 79 G HN 1.001 nan 8.290 nan 0.000 0.549 80 G N 0.939 109.839 108.800 0.166 0.000 2.470 80 G HA2 0.073 4.033 3.960 0.001 0.000 0.220 80 G HA3 0.073 4.033 3.960 0.001 0.000 0.220 80 G C 1.330 176.363 174.900 0.221 0.000 1.121 80 G CA 1.129 46.358 45.100 0.215 0.000 0.766 80 G HN 1.011 nan 8.290 nan 0.000 0.553 81 G N -0.289 108.622 108.800 0.186 0.000 3.159 81 G HA2 0.390 4.350 3.960 0.001 0.000 0.232 81 G HA3 0.390 4.350 3.960 0.001 0.000 0.232 81 G C 1.601 176.581 174.900 0.134 0.000 1.116 81 G CA 1.050 46.237 45.100 0.145 0.000 0.767 81 G HN 0.454 nan 8.290 nan 0.000 0.547 82 A N 1.063 123.971 122.820 0.147 0.000 1.927 82 A HA -0.103 4.217 4.320 0.001 0.000 0.220 82 A C 2.529 180.138 177.584 0.042 0.000 1.185 82 A CA 2.295 54.386 52.037 0.090 0.000 0.639 82 A CB -0.739 18.307 19.000 0.077 0.000 0.820 82 A HN 0.925 nan 8.150 nan 0.000 0.451 83 V N -1.640 118.292 119.914 0.030 0.000 3.444 83 V HA -0.087 4.033 4.120 0.001 0.000 0.271 83 V C 2.066 178.120 176.094 -0.066 0.000 1.188 83 V CA 1.994 64.277 62.300 -0.028 0.000 1.168 83 V CB -1.952 29.822 31.823 -0.081 0.000 0.810 83 V HN 0.709 nan 8.190 nan 0.000 0.500 84 T N -2.813 111.715 114.554 -0.043 0.000 3.055 84 T HA 0.079 4.429 4.350 0.001 0.000 0.265 84 T C 1.007 175.695 174.700 -0.019 0.000 1.111 84 T CA 0.767 62.843 62.100 -0.040 0.000 1.118 84 T CB -0.373 68.488 68.868 -0.011 0.000 0.909 84 T HN 0.448 nan 8.240 nan 0.000 0.501 85 S N 3.513 119.208 115.700 -0.008 0.000 2.439 85 S HA 0.329 4.800 4.470 0.001 0.000 0.282 85 S C -1.671 172.920 174.600 -0.016 0.000 1.170 85 S CA -1.214 56.980 58.200 -0.010 0.000 1.054 85 S CB 1.535 64.729 63.200 -0.011 0.000 0.956 85 S HN 0.225 nan 8.310 nan 0.000 0.490 86 P HA -0.079 nan 4.420 nan 0.000 0.216 86 P C 1.648 178.942 177.300 -0.010 0.000 1.150 86 P CA 0.877 63.968 63.100 -0.015 0.000 0.837 86 P CB -0.027 31.665 31.700 -0.014 0.000 0.786 87 G N -0.483 108.310 108.800 -0.012 0.000 2.432 87 G HA2 -0.204 3.756 3.960 0.001 0.000 0.219 87 G HA3 -0.204 3.756 3.960 0.001 0.000 0.219 87 G C 1.606 176.502 174.900 -0.007 0.000 1.135 87 G CA 0.540 45.634 45.100 -0.010 0.000 0.767 87 G HN 0.184 nan 8.290 nan 0.000 0.550 88 V N 0.514 120.422 119.914 -0.011 0.000 2.323 88 V HA -0.101 4.020 4.120 0.001 0.000 0.244 88 V C 2.900 178.996 176.094 0.003 0.000 1.041 88 V CA 1.654 63.949 62.300 -0.008 0.000 1.025 88 V CB -0.401 31.415 31.823 -0.011 0.000 0.656 88 V HN 0.316 nan 8.190 nan 0.000 0.451 89 R N 0.381 120.882 120.500 0.000 0.000 2.091 89 R HA -0.180 4.161 4.340 0.001 0.000 0.238 89 R C 2.416 178.728 176.300 0.019 0.000 1.136 89 R CA 1.542 57.645 56.100 0.006 0.000 0.959 89 R CB -0.680 29.615 30.300 -0.008 0.000 0.856 89 R HN 0.536 nan 8.270 nan 0.000 0.437 90 A N 1.431 124.260 122.820 0.014 0.000 1.883 90 A HA -0.139 4.181 4.320 0.001 0.000 0.217 90 A C 2.397 180.004 177.584 0.039 0.000 1.186 90 A CA 1.827 53.877 52.037 0.021 0.000 0.624 90 A CB -0.626 18.381 19.000 0.012 0.000 0.822 90 A HN 0.411 nan 8.150 nan 0.000 0.444 91 A N -0.640 122.203 122.820 0.039 0.000 1.968 91 A HA 0.101 4.421 4.320 0.001 0.000 0.217 91 A C 2.086 179.745 177.584 0.124 0.000 1.169 91 A CA 1.197 53.272 52.037 0.063 0.000 0.638 91 A CB -0.501 18.516 19.000 0.029 0.000 0.812 91 A HN 0.464 nan 8.150 nan 0.000 0.446 92 L N -0.351 120.927 121.223 0.092 0.000 2.201 92 L HA -0.042 4.298 4.340 0.001 0.000 0.212 92 L C 1.667 178.672 176.870 0.225 0.000 1.105 92 L CA 0.225 55.148 54.840 0.139 0.000 0.775 92 L CB -0.602 41.496 42.059 0.065 0.000 0.913 92 L HN 0.394 nan 8.230 nan 0.000 0.440 93 A N 0.182 123.079 122.820 0.130 0.000 2.522 93 A HA 0.368 4.689 4.320 0.001 0.000 0.256 93 A C 1.280 178.891 177.584 0.045 0.000 1.086 93 A CA 0.773 52.856 52.037 0.077 0.000 0.763 93 A CB -0.272 18.753 19.000 0.042 0.000 1.024 93 A HN 0.566 nan 8.150 nan 0.000 0.502 94 G N 1.695 110.499 108.800 0.007 0.000 2.218 94 G HA2 -0.151 3.809 3.960 0.001 0.000 0.216 94 G HA3 -0.151 3.809 3.960 0.001 0.000 0.216 94 G C 0.283 175.079 174.900 -0.173 0.000 0.994 94 G CA 0.204 45.249 45.100 -0.091 0.000 0.637 94 G HN 0.929 nan 8.290 nan 0.000 0.505 95 H N 0.697 119.778 119.070 0.019 0.000 2.499 95 H HA 0.501 5.058 4.556 0.001 0.000 0.352 95 H C -0.039 175.305 175.328 0.026 0.000 1.237 95 H CA 0.692 56.754 56.048 0.022 0.000 1.343 95 H CB 0.995 30.774 29.762 0.027 0.000 1.578 95 H HN 0.088 nan 8.280 nan 0.000 0.577 96 T N 2.383 117.039 114.554 0.171 0.000 2.729 96 T HA 0.261 4.612 4.350 0.001 0.000 0.296 96 T C -0.010 174.759 174.700 0.114 0.000 0.928 96 T CA -0.504 61.661 62.100 0.109 0.000 1.045 96 T CB -0.079 68.837 68.868 0.080 0.000 0.902 96 T HN 0.177 nan 8.240 nan 0.000 0.500 97 V N 4.958 124.932 119.914 0.101 0.000 2.376 97 V HA 0.327 4.447 4.120 0.001 0.000 0.287 97 V C -0.098 176.056 176.094 0.101 0.000 1.015 97 V CA -0.876 61.480 62.300 0.093 0.000 0.834 97 V CB 1.652 33.529 31.823 0.090 0.000 1.001 97 V HN 0.673 nan 8.190 nan 0.000 0.428 98 V N 5.466 125.437 119.914 0.096 0.000 2.350 98 V HA 0.320 4.440 4.120 0.001 0.000 0.276 98 V C -0.593 175.589 176.094 0.145 0.000 1.028 98 V CA -0.687 61.679 62.300 0.110 0.000 0.860 98 V CB 1.168 33.041 31.823 0.083 0.000 0.990 98 V HN 0.742 nan 8.190 nan 0.000 0.453 99 Y N 6.388 126.685 120.300 -0.006 0.000 2.385 99 Y HA 0.513 5.064 4.550 0.002 0.000 0.341 99 Y C -0.120 175.744 175.900 -0.060 0.000 0.965 99 Y CA -1.899 56.170 58.100 -0.052 0.000 1.180 99 Y CB 1.031 39.490 38.460 -0.003 0.000 1.139 99 Y HN 0.557 nan 8.280 nan 0.000 0.502 100 L N 6.735 127.989 121.223 0.051 0.000 2.401 100 L HA 0.255 4.596 4.340 0.001 0.000 0.283 100 L C 0.250 176.940 176.870 -0.300 0.000 1.151 100 L CA 0.079 54.845 54.840 -0.122 0.000 0.942 100 L CB 0.056 42.087 42.059 -0.047 0.000 1.283 100 L HN 0.585 nan 8.230 nan 0.000 0.442 101 E N 5.000 124.877 120.200 -0.538 0.000 2.146 101 E HA 0.519 4.869 4.350 0.001 0.000 0.282 101 E C -0.698 175.732 176.600 -0.284 0.000 0.989 101 E CA -0.570 55.410 56.400 -0.700 0.000 0.799 101 E CB 1.069 30.234 29.700 -0.891 0.000 1.088 101 E HN 0.559 nan 8.360 nan 0.000 0.397 102 I N 0.706 121.189 120.570 -0.145 0.000 2.892 102 I HA 0.539 4.710 4.170 0.001 0.000 0.306 102 I C -0.076 176.038 176.117 -0.007 0.000 1.078 102 I CA -1.092 60.176 61.300 -0.053 0.000 1.032 102 I CB 2.019 40.018 38.000 -0.000 0.000 1.229 102 I HN 0.400 nan 8.210 nan 0.000 0.435 103 S N 2.914 118.616 115.700 0.004 0.000 2.617 103 S HA 0.541 5.012 4.470 0.001 0.000 0.269 103 S C 1.121 175.750 174.600 0.049 0.000 1.292 103 S CA -0.108 58.105 58.200 0.021 0.000 1.010 103 S CB 1.649 64.856 63.200 0.013 0.000 0.944 103 S HN 0.988 nan 8.310 nan 0.000 0.536 104 A N 2.086 124.933 122.820 0.045 0.000 1.902 104 A HA 0.133 4.453 4.320 0.001 0.000 0.217 104 A C 2.379 180.028 177.584 0.108 0.000 1.181 104 A CA 1.740 53.813 52.037 0.060 0.000 0.623 104 A CB -1.659 17.354 19.000 0.022 0.000 0.818 104 A HN 1.389 nan 8.150 nan 0.000 0.443 105 A N -0.522 122.340 122.820 0.070 0.000 1.972 105 A HA -0.136 4.185 4.320 0.001 0.000 0.219 105 A C 1.953 179.574 177.584 0.061 0.000 1.169 105 A CA 2.123 54.197 52.037 0.062 0.000 0.635 105 A CB -0.370 18.652 19.000 0.036 0.000 0.810 105 A HN 0.541 nan 8.150 nan 0.000 0.446 106 E N -0.139 120.096 120.200 0.057 0.000 2.158 106 E HA 0.046 4.397 4.350 0.001 0.000 0.191 106 E C 1.925 178.565 176.600 0.068 0.000 0.982 106 E CA 1.212 57.638 56.400 0.043 0.000 0.823 106 E CB -0.606 29.107 29.700 0.023 0.000 0.766 106 E HN 0.382 nan 8.360 nan 0.000 0.468 107 G N 0.040 108.922 108.800 0.138 0.000 2.394 107 G HA2 -0.178 3.782 3.960 0.001 0.000 0.214 107 G HA3 -0.178 3.782 3.960 0.001 0.000 0.214 107 G C 1.684 176.670 174.900 0.144 0.000 1.176 107 G CA 0.857 46.098 45.100 0.235 0.000 0.786 107 G HN 0.224 nan 8.290 nan 0.000 0.533 108 V N 0.903 120.948 119.914 0.217 0.000 2.287 108 V HA -0.207 3.914 4.120 0.001 0.000 0.248 108 V C 2.804 178.889 176.094 -0.014 0.000 1.053 108 V CA 2.192 64.535 62.300 0.071 0.000 1.027 108 V CB -0.524 31.372 31.823 0.122 0.000 0.646 108 V HN 0.376 nan 8.190 nan 0.000 0.447 109 R N -0.146 120.362 120.500 0.013 0.000 2.103 109 R HA -0.212 4.129 4.340 0.001 0.000 0.242 109 R C 2.494 178.776 176.300 -0.030 0.000 1.142 109 R CA 1.989 58.084 56.100 -0.007 0.000 0.960 109 R CB -0.144 30.158 30.300 0.004 0.000 0.858 109 R HN 0.464 nan 8.270 nan 0.000 0.439 110 R N -1.204 119.275 120.500 -0.035 0.000 2.100 110 R HA -0.019 4.321 4.340 0.001 0.000 0.220 110 R C 2.054 178.298 176.300 -0.093 0.000 1.091 110 R CA 1.728 57.799 56.100 -0.049 0.000 0.986 110 R CB 0.132 30.415 30.300 -0.028 0.000 0.888 110 R HN 0.397 nan 8.270 nan 0.000 0.444 111 T N -4.531 109.921 114.554 -0.170 0.000 2.971 111 T HA 0.190 4.540 4.350 0.001 0.000 0.252 111 T C 1.445 176.004 174.700 -0.235 0.000 1.022 111 T CA 0.407 62.359 62.100 -0.246 0.000 0.980 111 T CB 0.936 69.538 68.868 -0.443 0.000 1.044 111 T HN 0.293 nan 8.240 nan 0.000 0.501 112 G N 1.426 110.108 108.800 -0.197 0.000 2.212 112 G HA2 0.035 3.995 3.960 0.001 0.000 0.267 112 G HA3 0.035 3.995 3.960 0.001 0.000 0.267 112 G C 1.255 176.060 174.900 -0.159 0.000 1.002 112 G CA 0.709 45.725 45.100 -0.140 0.000 0.729 112 G HN 1.819 nan 8.290 nan 0.000 0.517 113 G N -1.415 107.202 108.800 -0.305 0.000 2.179 113 G HA2 -0.317 3.643 3.960 0.001 0.000 0.260 113 G HA3 -0.317 3.643 3.960 0.001 0.000 0.260 113 G C 0.125 174.916 174.900 -0.182 0.000 0.977 113 G CA 0.439 45.400 45.100 -0.232 0.000 0.641 113 G HN 1.019 nan 8.290 nan 0.000 0.533 114 N N 0.888 119.469 118.700 -0.198 0.000 2.437 114 N HA 0.435 5.175 4.740 0.001 0.000 0.243 114 N C 1.055 176.489 175.510 -0.127 0.000 1.041 114 N CA 0.808 53.782 53.050 -0.125 0.000 0.940 114 N CB 1.324 39.750 38.487 -0.101 0.000 1.133 114 N HN 0.571 nan 8.380 nan 0.000 0.506 115 T N -2.150 112.354 114.554 -0.083 0.000 3.131 115 T HA 0.214 4.565 4.350 0.001 0.000 0.283 115 T C 0.272 174.945 174.700 -0.045 0.000 0.906 115 T CA -0.005 62.061 62.100 -0.058 0.000 0.882 115 T CB 0.125 68.977 68.868 -0.027 0.000 1.208 115 T HN 0.106 nan 8.240 nan 0.000 0.561 120 L N 0.339 121.525 121.223 -0.061 0.000 2.511 120 L HA 0.850 5.191 4.340 0.001 0.000 0.252 120 L C -0.176 176.678 176.870 -0.027 0.000 1.542 120 L CA -0.046 54.785 54.840 -0.015 0.000 0.822 120 L CB 0.769 42.842 42.059 0.023 0.000 1.050 120 L HN 0.117 nan 8.230 nan 0.000 0.516 121 A N -0.390 122.414 122.820 -0.027 0.000 2.564 121 A HA 1.013 5.333 4.320 0.001 0.000 0.288 121 A C 0.129 177.703 177.584 -0.017 0.000 1.164 121 A CA -0.166 51.855 52.037 -0.026 0.000 0.712 121 A CB 1.457 20.437 19.000 -0.034 0.000 1.303 121 A HN 1.055 nan 8.150 nan 0.000 0.418 122 G N -0.875 107.915 108.800 -0.016 0.000 2.566 122 G HA2 0.079 4.039 3.960 0.001 0.000 0.599 122 G HA3 0.079 4.039 3.960 0.001 0.000 0.599 122 G C -2.046 172.850 174.900 -0.008 0.000 1.292 122 G CA 0.004 45.097 45.100 -0.011 0.000 0.922 122 G HN 0.851 nan 8.290 nan 0.000 0.514 123 P HA 0.122 nan 4.420 nan 0.000 0.226 123 P C 0.418 177.719 177.300 0.001 0.000 1.153 123 P CA 1.358 64.456 63.100 -0.003 0.000 0.777 123 P CB 0.136 31.834 31.700 -0.002 0.000 0.794 124 D N -0.338 120.065 120.400 0.004 0.000 2.427 124 D HA 0.038 4.679 4.640 0.001 0.000 0.224 124 D C 1.929 178.241 176.300 0.020 0.000 1.157 124 D CA -0.001 54.006 54.000 0.011 0.000 0.828 124 D CB -0.140 40.666 40.800 0.011 0.000 0.974 124 D HN 0.353 nan 8.370 nan 0.000 0.498 125 R N 0.643 121.152 120.500 0.015 0.000 2.092 125 R HA -0.007 4.333 4.340 0.001 0.000 0.231 125 R C 1.847 178.180 176.300 0.055 0.000 1.119 125 R CA 1.240 57.354 56.100 0.024 0.000 0.970 125 R CB -0.315 29.984 30.300 -0.002 0.000 0.864 125 R HN -0.002 nan 8.270 nan 0.000 0.440 126 A N 1.757 124.603 122.820 0.042 0.000 1.865 126 A HA -0.240 4.081 4.320 0.001 0.000 0.217 126 A C 2.160 179.810 177.584 0.109 0.000 1.191 126 A CA 1.707 53.788 52.037 0.073 0.000 0.623 126 A CB -0.689 18.336 19.000 0.042 0.000 0.826 126 A HN 0.619 nan 8.150 nan 0.000 0.444 127 E N -0.266 119.974 120.200 0.067 0.000 2.085 127 E HA -0.226 4.124 4.350 0.001 0.000 0.194 127 E C 2.000 178.633 176.600 0.055 0.000 0.994 127 E CA 1.495 57.927 56.400 0.053 0.000 0.801 127 E CB -0.102 29.617 29.700 0.031 0.000 0.743 127 E HN 0.615 nan 8.360 nan 0.000 0.453 128 K N -0.579 119.857 120.400 0.061 0.000 2.147 128 K HA -0.189 4.132 4.320 0.001 0.000 0.205 128 K C 2.049 178.700 176.600 0.084 0.000 1.049 128 K CA 1.334 57.654 56.287 0.055 0.000 0.936 128 K CB -0.238 32.290 32.500 0.047 0.000 0.722 128 K HN 0.237 nan 8.250 nan 0.000 0.446 129 Y N 1.597 121.895 120.300 -0.003 0.000 2.220 129 Y HA -0.133 4.417 4.550 0.001 0.000 0.291 129 Y C 2.022 177.929 175.900 0.012 0.000 1.129 129 Y CA 1.293 59.395 58.100 0.003 0.000 1.161 129 Y CB 0.058 38.520 38.460 0.003 0.000 0.997 129 Y HN -0.109 nan 8.280 nan 0.000 0.522 130 R N 0.072 120.573 120.500 0.003 0.000 2.083 130 R HA -0.206 4.135 4.340 0.001 0.000 0.237 130 R C 2.525 178.763 176.300 -0.104 0.000 1.137 130 R CA 1.430 57.485 56.100 -0.074 0.000 0.951 130 R CB -0.753 29.557 30.300 0.016 0.000 0.851 130 R HN 0.452 nan 8.270 nan 0.000 0.434 131 A N 1.256 124.042 122.820 -0.057 0.000 1.877 131 A HA -0.182 4.138 4.320 0.001 0.000 0.216 131 A C 2.151 179.687 177.584 -0.081 0.000 1.186 131 A CA 1.237 53.243 52.037 -0.051 0.000 0.620 131 A CB -0.627 18.360 19.000 -0.023 0.000 0.822 131 A HN 0.279 nan 8.150 nan 0.000 0.443 132 L N -1.119 120.045 121.223 -0.099 0.000 1.990 132 L HA -0.238 4.102 4.340 0.001 0.000 0.213 132 L C 2.598 179.370 176.870 -0.163 0.000 1.072 132 L CA 2.837 57.608 54.840 -0.116 0.000 0.755 132 L CB -0.354 41.641 42.059 -0.107 0.000 0.889 132 L HN 0.510 nan 8.230 nan 0.000 0.432 133 M N -0.667 118.767 119.600 -0.277 0.000 2.108 133 M HA -0.161 4.320 4.480 0.001 0.000 0.261 133 M C 2.119 178.351 176.300 -0.113 0.000 1.066 133 M CA 2.134 57.298 55.300 -0.227 0.000 1.107 133 M CB -0.412 31.988 32.600 -0.334 0.000 1.356 133 M HN 0.316 nan 8.290 nan 0.000 0.406 134 A N -0.233 122.525 122.820 -0.103 0.000 1.969 134 A HA -0.165 4.155 4.320 0.001 0.000 0.218 134 A C 2.098 179.642 177.584 -0.068 0.000 1.169 134 A CA 1.882 53.881 52.037 -0.064 0.000 0.635 134 A CB -0.573 18.397 19.000 -0.051 0.000 0.810 134 A HN 0.624 nan 8.150 nan 0.000 0.445 135 K N -0.891 119.459 120.400 -0.084 0.000 2.076 135 K HA -0.009 4.312 4.320 0.001 0.000 0.204 135 K C 2.186 178.695 176.600 -0.151 0.000 1.051 135 K CA 1.017 57.247 56.287 -0.095 0.000 0.949 135 K CB -0.087 32.365 32.500 -0.079 0.000 0.726 135 K HN 0.226 nan 8.250 nan 0.000 0.443 136 R N 0.433 120.816 120.500 -0.194 0.000 2.100 136 R HA 0.136 4.476 4.340 0.001 0.000 0.220 136 R C 2.306 178.318 176.300 -0.480 0.000 1.091 136 R CA 1.007 56.866 56.100 -0.402 0.000 0.986 136 R CB -0.575 29.495 30.300 -0.383 0.000 0.888 136 R HN 0.155 nan 8.270 nan 0.000 0.444 137 A N 2.438 125.173 122.820 -0.142 0.000 1.908 137 A HA -0.093 4.228 4.320 0.001 0.000 0.218 137 A C -0.472 177.105 177.584 -0.011 0.000 1.181 137 A CA 1.236 53.310 52.037 0.062 0.000 0.627 137 A CB -1.403 17.700 19.000 0.171 0.000 0.818 137 A HN 0.180 nan 8.150 nan 0.000 0.445 138 P HA -0.123 nan 4.420 nan 0.000 0.217 138 P C 1.444 178.684 177.300 -0.100 0.000 1.150 138 P CA 0.839 63.913 63.100 -0.043 0.000 0.832 138 P CB -0.170 31.503 31.700 -0.044 0.000 0.787 139 L N -2.607 118.493 121.223 -0.204 0.000 2.046 139 L HA -0.207 4.134 4.340 0.001 0.000 0.208 139 L C 2.548 179.260 176.870 -0.262 0.000 1.077 139 L CA 1.602 56.296 54.840 -0.244 0.000 0.747 139 L CB -1.258 40.611 42.059 -0.317 0.000 0.896 139 L HN -0.033 nan 8.230 nan 0.000 0.432 140 Y N 0.364 120.481 120.300 -0.306 0.000 2.128 140 Y HA -0.228 4.323 4.550 0.001 0.000 0.284 140 Y C 2.824 178.409 175.900 -0.525 0.000 1.154 140 Y CA 1.006 58.722 58.100 -0.639 0.000 1.149 140 Y CB -0.803 36.807 38.460 -1.418 0.000 0.976 140 Y HN 0.036 nan 8.280 nan 0.000 0.505 141 R N -0.106 120.316 120.500 -0.130 0.000 2.096 141 R HA -0.238 4.102 4.340 0.001 0.000 0.240 141 R C 2.410 178.739 176.300 0.049 0.000 1.139 141 R CA 1.780 57.943 56.100 0.104 0.000 0.952 141 R CB -0.457 29.932 30.300 0.148 0.000 0.854 141 R HN 0.322 nan 8.270 nan 0.000 0.436 142 R N 0.926 121.425 120.500 -0.002 0.000 2.094 142 R HA -0.150 4.190 4.340 0.001 0.000 0.239 142 R C 2.179 178.486 176.300 0.011 0.000 1.137 142 R CA 2.260 58.359 56.100 -0.001 0.000 0.943 142 R CB -0.235 30.048 30.300 -0.027 0.000 0.850 142 R HN 0.296 nan 8.270 nan 0.000 0.433 143 V N -1.776 118.139 119.914 0.001 0.000 3.406 143 V HA 0.364 4.484 4.120 0.001 0.000 0.263 143 V C 0.893 177.018 176.094 0.051 0.000 1.172 143 V CA 0.350 62.665 62.300 0.025 0.000 1.140 143 V CB -0.524 31.314 31.823 0.024 0.000 0.784 143 V HN 0.327 nan 8.190 nan 0.000 0.467 144 A N 1.615 124.472 122.820 0.062 0.000 2.483 144 A HA 0.445 4.766 4.320 0.001 0.000 0.238 144 A C 1.330 178.972 177.584 0.098 0.000 1.070 144 A CA 0.741 52.843 52.037 0.108 0.000 0.770 144 A CB 0.212 19.330 19.000 0.197 0.000 1.008 144 A HN 0.840 nan 8.150 nan 0.000 0.497 145 T N -0.731 113.882 114.554 0.098 0.000 2.959 145 T HA 0.391 4.741 4.350 0.001 0.000 0.254 145 T C 0.337 175.087 174.700 0.084 0.000 1.003 145 T CA 0.293 62.442 62.100 0.081 0.000 0.950 145 T CB -0.046 68.863 68.868 0.067 0.000 1.090 145 T HN 0.573 nan 8.240 nan 0.000 0.503 146 M N 1.734 121.397 119.600 0.104 0.000 2.204 146 M HA 0.520 5.001 4.480 0.001 0.000 0.293 146 M C -1.693 174.685 176.300 0.131 0.000 0.994 146 M CA -0.629 54.734 55.300 0.105 0.000 0.925 146 M CB 2.256 34.913 32.600 0.096 0.000 1.577 146 M HN -0.026 nan 8.290 nan 0.000 0.439 147 R N 3.049 123.616 120.500 0.112 0.000 2.338 147 R HA 0.643 4.984 4.340 0.001 0.000 0.317 147 R C -1.305 174.994 176.300 -0.002 0.000 0.968 147 R CA -0.612 55.525 56.100 0.061 0.000 0.849 147 R CB 1.871 32.204 30.300 0.055 0.000 1.128 147 R HN 0.459 nan 8.270 nan 0.000 0.448 148 V N 2.913 122.772 119.914 -0.092 0.000 2.350 148 V HA 0.057 4.178 4.120 0.001 0.000 0.285 148 V C -0.215 175.737 176.094 -0.237 0.000 1.014 148 V CA -0.905 61.301 62.300 -0.157 0.000 0.831 148 V CB 1.396 33.160 31.823 -0.098 0.000 1.000 148 V HN 0.660 nan 8.190 nan 0.000 0.433 149 D N 4.098 124.357 120.400 -0.235 0.000 2.368 149 D HA -0.023 4.618 4.640 0.001 0.000 0.268 149 D C 1.335 177.521 176.300 -0.190 0.000 1.298 149 D CA 0.627 54.506 54.000 -0.201 0.000 0.938 149 D CB 1.305 42.011 40.800 -0.156 0.000 1.101 149 D HN 0.766 nan 8.370 nan 0.000 0.509 150 T N 0.521 114.978 114.554 -0.163 0.000 3.069 150 T HA 0.041 4.391 4.350 0.001 0.000 0.252 150 T C 1.348 175.998 174.700 -0.083 0.000 1.053 150 T CA -0.315 61.713 62.100 -0.119 0.000 0.964 150 T CB -0.003 68.805 68.868 -0.100 0.000 1.005 150 T HN 0.155 nan 8.240 nan 0.000 0.532 151 N N 2.492 121.144 118.700 -0.080 0.000 2.061 151 N HA -0.082 4.659 4.740 0.001 0.000 0.193 151 N C 1.202 176.686 175.510 -0.042 0.000 1.030 151 N CA 1.170 54.190 53.050 -0.051 0.000 0.856 151 N CB -0.064 38.396 38.487 -0.045 0.000 1.023 151 N HN 0.354 nan 8.380 nan 0.000 0.424 152 R N 0.280 120.750 120.500 -0.051 0.000 2.543 152 R HA 0.278 4.619 4.340 0.001 0.000 0.323 152 R C 0.003 176.278 176.300 -0.041 0.000 1.002 152 R CA -0.104 55.972 56.100 -0.040 0.000 1.106 152 R CB 0.388 30.666 30.300 -0.036 0.000 1.280 152 R HN 0.165 nan 8.270 nan 0.000 0.549 153 R N 1.443 121.912 120.500 -0.051 0.000 2.562 153 R HA 0.249 4.589 4.340 0.001 0.000 0.298 153 R C -0.258 176.022 176.300 -0.034 0.000 0.961 153 R CA -0.860 55.212 56.100 -0.046 0.000 0.881 153 R CB 1.587 31.845 30.300 -0.070 0.000 1.159 153 R HN 0.124 nan 8.270 nan 0.000 0.450 154 N N 2.257 120.943 118.700 -0.022 0.000 2.354 154 N HA 0.125 4.865 4.740 0.001 0.000 0.246 154 N C -2.121 173.381 175.510 -0.013 0.000 1.285 154 N CA -1.116 51.924 53.050 -0.016 0.000 0.925 154 N CB 0.330 38.811 38.487 -0.010 0.000 1.174 154 N HN 0.104 nan 8.380 nan 0.000 0.478 155 P HA -0.113 nan 4.420 nan 0.000 0.216 155 P C 1.350 178.653 177.300 0.004 0.000 1.153 155 P CA 2.055 65.153 63.100 -0.004 0.000 0.858 155 P CB -0.250 31.449 31.700 -0.001 0.000 0.789 156 G N -0.027 108.776 108.800 0.005 0.000 2.446 156 G HA2 -0.286 3.674 3.960 0.001 0.000 0.217 156 G HA3 -0.286 3.674 3.960 0.001 0.000 0.217 156 G C 1.675 176.585 174.900 0.017 0.000 1.168 156 G CA 1.108 46.214 45.100 0.010 0.000 0.771 156 G HN 0.332 nan 8.290 nan 0.000 0.551 157 A N 0.117 122.944 122.820 0.012 0.000 1.883 157 A HA -0.005 4.315 4.320 0.001 0.000 0.217 157 A C 2.637 180.242 177.584 0.036 0.000 1.186 157 A CA 2.096 54.145 52.037 0.020 0.000 0.624 157 A CB -0.814 18.187 19.000 0.002 0.000 0.822 157 A HN 0.303 nan 8.150 nan 0.000 0.444 158 V N -0.439 119.482 119.914 0.013 0.000 2.287 158 V HA -0.248 3.873 4.120 0.001 0.000 0.248 158 V C 2.575 178.710 176.094 0.067 0.000 1.053 158 V CA 2.052 64.362 62.300 0.017 0.000 1.027 158 V CB -0.800 31.015 31.823 -0.013 0.000 0.646 158 V HN 0.382 nan 8.190 nan 0.000 0.447 159 V N -0.298 119.644 119.914 0.046 0.000 2.343 159 V HA -0.249 3.871 4.120 0.001 0.000 0.247 159 V C 2.580 178.706 176.094 0.054 0.000 1.051 159 V CA 2.051 64.379 62.300 0.046 0.000 1.036 159 V CB -0.757 31.084 31.823 0.029 0.000 0.654 159 V HN 0.466 nan 8.190 nan 0.000 0.451 160 R N -0.925 119.608 120.500 0.054 0.000 2.096 160 R HA -0.185 4.155 4.340 0.001 0.000 0.235 160 R C 2.307 178.644 176.300 0.061 0.000 1.127 160 R CA 1.783 57.911 56.100 0.046 0.000 0.968 160 R CB -0.504 29.819 30.300 0.038 0.000 0.861 160 R HN 0.669 nan 8.270 nan 0.000 0.440 161 H N 0.917 119.985 119.070 -0.003 0.000 2.290 161 H HA -0.107 4.449 4.556 -0.000 0.000 0.298 161 H C 1.914 177.242 175.328 -0.000 0.000 1.087 161 H CA 2.194 58.240 56.048 -0.003 0.000 1.291 161 H CB -0.137 29.621 29.762 -0.008 0.000 1.369 161 H HN 0.066 nan 8.280 nan 0.000 0.492 162 I N 0.021 120.661 120.570 0.117 0.000 2.163 162 I HA -0.303 3.867 4.170 0.001 0.000 0.243 162 I C 2.315 178.421 176.117 -0.019 0.000 1.085 162 I CA 1.285 62.613 61.300 0.048 0.000 1.347 162 I CB -0.313 37.733 38.000 0.076 0.000 1.044 162 I HN 0.294 nan 8.210 nan 0.000 0.408 163 L N 0.383 121.602 121.223 -0.007 0.000 2.083 163 L HA -0.183 4.158 4.340 0.001 0.000 0.209 163 L C 2.737 179.583 176.870 -0.039 0.000 1.083 163 L CA 1.585 56.416 54.840 -0.015 0.000 0.752 163 L CB -0.690 41.367 42.059 -0.003 0.000 0.899 163 L HN 0.389 nan 8.230 nan 0.000 0.433 164 S N -0.220 115.439 115.700 -0.069 0.000 2.474 164 S HA -0.123 4.348 4.470 0.001 0.000 0.235 164 S C 1.754 176.292 174.600 -0.102 0.000 0.997 164 S CA 0.576 58.725 58.200 -0.085 0.000 0.949 164 S CB -0.208 62.927 63.200 -0.108 0.000 0.766 164 S HN 0.451 nan 8.310 nan 0.000 0.517 165 R N 0.121 120.550 120.500 -0.118 0.000 2.509 165 R HA 0.441 4.781 4.340 0.001 0.000 0.300 165 R C -0.104 176.169 176.300 -0.045 0.000 0.985 165 R CA -0.014 56.028 56.100 -0.096 0.000 1.092 165 R CB 0.276 30.493 30.300 -0.137 0.000 1.237 165 R HN 0.366 nan 8.270 nan 0.000 0.546 166 L N 1.373 122.577 121.223 -0.033 0.000 3.193 166 L HA 0.272 4.613 4.340 0.001 0.000 0.305 166 L C -0.446 176.416 176.870 -0.013 0.000 1.299 166 L CA -0.098 54.734 54.840 -0.014 0.000 0.904 166 L CB 0.820 42.877 42.059 -0.003 0.000 1.331 166 L HN 0.073 nan 8.230 nan 0.000 0.588 167 Q N 0.482 120.271 119.800 -0.017 0.000 2.260 167 Q HA 0.519 4.860 4.340 0.001 0.000 0.242 167 Q C -0.641 175.352 176.000 -0.011 0.000 0.932 167 Q CA -0.428 55.366 55.803 -0.015 0.000 0.891 167 Q CB 2.913 31.640 28.738 -0.018 0.000 1.222 167 Q HN 0.031 nan 8.270 nan 0.000 0.453 168 V N 2.324 122.232 119.914 -0.010 0.000 2.540 168 V HA 0.343 4.464 4.120 0.001 0.000 0.302 168 V C -2.001 174.088 176.094 -0.008 0.000 1.035 168 V CA -1.685 60.610 62.300 -0.008 0.000 0.873 168 V CB 1.183 33.001 31.823 -0.008 0.000 0.992 168 V HN 0.754 nan 8.190 nan 0.000 0.428 169 P HA 0.324 nan 4.420 nan 0.000 0.269 169 P C -0.190 177.106 177.300 -0.007 0.000 1.217 169 P CA -0.080 63.016 63.100 -0.007 0.000 0.783 169 P CB 0.430 32.126 31.700 -0.007 0.000 0.898 170 S N 0.000 115.696 115.700 -0.006 0.000 2.498 170 S HA 0.000 4.471 4.470 0.001 0.000 0.327 170 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 170 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 170 S HN 0.000 nan 8.310 nan 0.000 0.517