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 2vbw_1_B DATA FIRST_RESID 4 DATA SEQUENCE ALDDIDRILV RELAADGRAT LSELATRAGL SVSAVQSRVR RLESRGVVQG DATA SEQUENCE YSARINPEAV GHLLSAFVAI TPLDPSQPDD APARLEHIEE VESCYSVAGE DATA SEQUENCE ESYVLLVRVA SARALEDLLQ RIRTTANVRT RSTIILNTFY SDRQHIP 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.582 177.584 -0.004 0.000 1.274 4 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 4 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 5 L N 2.737 123.957 121.223 -0.006 0.000 2.384 5 L HA 0.360 4.697 4.340 -0.006 0.000 0.261 5 L C 0.102 176.969 176.870 -0.005 0.000 1.024 5 L CA -0.204 54.632 54.840 -0.006 0.000 0.899 5 L CB 1.219 43.271 42.059 -0.011 0.000 1.243 5 L HN 0.792 nan 8.230 nan 0.000 0.449 6 D N 2.773 123.172 120.400 -0.002 0.000 2.661 6 D HA -0.165 4.472 4.640 -0.006 0.000 0.283 6 D C 0.773 177.072 176.300 -0.002 0.000 1.470 6 D CA 0.325 54.324 54.000 -0.001 0.000 1.126 6 D CB 0.557 41.357 40.800 0.001 0.000 1.145 6 D HN 0.692 nan 8.370 nan 0.000 0.572 7 D N 3.062 123.460 120.400 -0.003 0.000 2.421 7 D HA -0.227 4.409 4.640 -0.006 0.000 0.223 7 D C 1.544 177.842 176.300 -0.002 0.000 0.979 7 D CA 0.519 54.516 54.000 -0.005 0.000 0.959 7 D CB 0.044 40.841 40.800 -0.005 0.000 0.874 7 D HN 0.401 nan 8.370 nan 0.000 0.513 8 I N 0.614 121.185 120.570 0.001 0.000 2.333 8 I HA -0.141 4.026 4.170 -0.006 0.000 0.246 8 I C 1.528 177.647 176.117 0.004 0.000 1.106 8 I CA 0.807 62.109 61.300 0.003 0.000 1.411 8 I CB -1.026 36.977 38.000 0.004 0.000 1.082 8 I HN -0.024 nan 8.210 nan 0.000 0.420 9 D N 1.224 121.626 120.400 0.003 0.000 2.191 9 D HA -0.215 4.422 4.640 -0.006 0.000 0.195 9 D C 2.349 178.649 176.300 -0.001 0.000 1.003 9 D CA 1.247 55.249 54.000 0.003 0.000 0.867 9 D CB -0.188 40.613 40.800 0.002 0.000 0.926 9 D HN 0.287 nan 8.370 nan 0.000 0.450 10 R N -0.127 120.370 120.500 -0.006 0.000 2.115 10 R HA -0.022 4.314 4.340 -0.006 0.000 0.230 10 R C 2.317 178.612 176.300 -0.008 0.000 1.111 10 R CA 0.563 56.655 56.100 -0.013 0.000 0.976 10 R CB -0.034 30.253 30.300 -0.020 0.000 0.870 10 R HN 0.282 nan 8.270 nan 0.000 0.445 11 I N 0.764 121.334 120.570 -0.000 0.000 2.252 11 I HA -0.259 3.908 4.170 -0.006 0.000 0.245 11 I C 2.222 178.345 176.117 0.011 0.000 1.102 11 I CA 1.372 62.675 61.300 0.005 0.000 1.385 11 I CB -0.699 37.306 38.000 0.007 0.000 1.064 11 I HN 0.200 nan 8.210 nan 0.000 0.414 12 L N 0.885 122.117 121.223 0.014 0.000 1.988 12 L HA -0.166 4.171 4.340 -0.006 0.000 0.207 12 L C 2.905 179.793 176.870 0.030 0.000 1.071 12 L CA 1.470 56.325 54.840 0.024 0.000 0.744 12 L CB -0.911 41.164 42.059 0.026 0.000 0.893 12 L HN 0.197 nan 8.230 nan 0.000 0.433 13 V N -2.000 117.925 119.914 0.018 0.000 2.324 13 V HA -0.284 3.833 4.120 -0.006 0.000 0.250 13 V C 2.640 178.740 176.094 0.010 0.000 1.060 13 V CA 1.643 63.949 62.300 0.010 0.000 1.042 13 V CB -0.805 31.013 31.823 -0.009 0.000 0.650 13 V HN 0.415 nan 8.190 nan 0.000 0.450 14 R N -0.198 120.305 120.500 0.006 0.000 2.081 14 R HA -0.127 4.209 4.340 -0.006 0.000 0.235 14 R C 2.459 178.773 176.300 0.023 0.000 1.131 14 R CA 1.950 58.056 56.100 0.009 0.000 0.960 14 R CB -0.354 29.948 30.300 0.003 0.000 0.856 14 R HN 0.655 nan 8.270 nan 0.000 0.436 15 E N 0.461 120.678 120.200 0.028 0.000 2.072 15 E HA -0.114 4.232 4.350 -0.006 0.000 0.190 15 E C 2.138 178.767 176.600 0.049 0.000 0.982 15 E CA 0.717 57.137 56.400 0.034 0.000 0.803 15 E CB -0.142 29.577 29.700 0.031 0.000 0.755 15 E HN 0.328 nan 8.360 nan 0.000 0.453 16 L N 0.374 121.636 121.223 0.065 0.000 2.217 16 L HA -0.049 4.287 4.340 -0.006 0.000 0.211 16 L C 2.417 179.343 176.870 0.093 0.000 1.107 16 L CA 0.705 55.609 54.840 0.107 0.000 0.783 16 L CB -0.316 41.837 42.059 0.157 0.000 0.919 16 L HN 0.043 nan 8.230 nan 0.000 0.442 17 A N 0.052 122.903 122.820 0.052 0.000 1.902 17 A HA -0.163 4.153 4.320 -0.006 0.000 0.217 17 A C 2.475 180.089 177.584 0.049 0.000 1.181 17 A CA 1.729 53.789 52.037 0.039 0.000 0.623 17 A CB -0.577 18.438 19.000 0.025 0.000 0.818 17 A HN 0.391 nan 8.150 nan 0.000 0.443 18 A N -1.521 121.327 122.820 0.047 0.000 1.929 18 A HA 0.088 4.405 4.320 -0.006 0.000 0.216 18 A C 0.869 178.481 177.584 0.048 0.000 1.176 18 A CA 1.560 53.623 52.037 0.044 0.000 0.628 18 A CB -0.015 19.007 19.000 0.036 0.000 0.816 18 A HN 0.388 nan 8.150 nan 0.000 0.444 19 D N -1.917 118.516 120.400 0.055 0.000 2.328 19 D HA 0.386 5.022 4.640 -0.006 0.000 0.243 19 D C 0.746 177.093 176.300 0.077 0.000 1.324 19 D CA 0.280 54.314 54.000 0.055 0.000 0.966 19 D CB 0.613 41.436 40.800 0.038 0.000 1.324 19 D HN 0.023 nan 8.370 nan 0.000 0.549 20 G N 1.966 110.831 108.800 0.108 0.000 2.679 20 G HA2 -0.125 3.831 3.960 -0.006 0.000 0.212 20 G HA3 -0.125 3.831 3.960 -0.006 0.000 0.212 20 G C 1.185 176.133 174.900 0.080 0.000 1.137 20 G CA 0.047 45.263 45.100 0.192 0.000 0.787 20 G HN 0.356 nan 8.290 nan 0.000 0.534 21 R N 0.170 120.688 120.500 0.030 0.000 2.427 21 R HA 0.374 4.710 4.340 -0.006 0.000 0.262 21 R C 1.052 177.340 176.300 -0.021 0.000 0.943 21 R CA -0.116 55.971 56.100 -0.022 0.000 1.081 21 R CB 0.394 30.688 30.300 -0.012 0.000 1.166 21 R HN 0.254 nan 8.270 nan 0.000 0.534 22 A N 1.499 124.319 122.820 -0.000 0.000 2.561 22 A HA 0.040 4.357 4.320 -0.006 0.000 0.234 22 A C 0.463 178.035 177.584 -0.020 0.000 1.055 22 A CA 0.314 52.351 52.037 0.000 0.000 0.756 22 A CB 0.128 nan 19.000 nan 0.000 0.986 22 A HN 0.268 nan 8.150 nan 0.000 0.505 23 T N 1.552 116.096 114.554 -0.017 0.000 2.909 23 T HA 0.439 4.785 4.350 -0.006 0.000 0.286 23 T C 0.940 175.631 174.700 -0.015 0.000 1.002 23 T CA -0.692 61.394 62.100 -0.024 0.000 1.074 23 T CB 0.793 69.648 68.868 -0.021 0.000 0.984 23 T HN 0.343 nan 8.240 nan 0.000 0.495 24 L N 1.724 122.935 121.223 -0.020 0.000 2.447 24 L HA -0.052 4.285 4.340 -0.006 0.000 0.225 24 L C 2.621 179.488 176.870 -0.005 0.000 1.148 24 L CA 1.404 56.237 54.840 -0.011 0.000 0.808 24 L CB -1.269 40.781 42.059 -0.014 0.000 0.928 24 L HN 0.929 nan 8.230 nan 0.000 0.448 25 S N -1.558 114.138 115.700 -0.007 0.000 2.460 25 S HA 0.058 4.525 4.470 -0.006 0.000 0.226 25 S C 2.013 176.613 174.600 -0.001 0.000 1.057 25 S CA 0.479 58.676 58.200 -0.004 0.000 0.948 25 S CB -0.409 62.787 63.200 -0.005 0.000 0.822 25 S HN 0.350 nan 8.310 nan 0.000 0.512 26 E N 1.653 121.852 120.200 -0.002 0.000 2.418 26 E HA 0.256 4.602 4.350 -0.006 0.000 0.197 26 E C 1.848 178.451 176.600 0.004 0.000 1.026 26 E CA 0.909 57.310 56.400 0.001 0.000 0.862 26 E CB -0.854 28.846 29.700 0.000 0.000 0.799 26 E HN 0.666 nan 8.360 nan 0.000 0.518 27 L N -0.606 120.619 121.223 0.005 0.000 2.034 27 L HA 0.072 4.409 4.340 -0.006 0.000 0.203 27 L C 3.182 180.057 176.870 0.008 0.000 1.074 27 L CA 0.966 55.811 54.840 0.009 0.000 0.748 27 L CB -0.472 41.594 42.059 0.012 0.000 0.905 27 L HN 0.423 nan 8.230 nan 0.000 0.439 28 A N 0.454 123.277 122.820 0.006 0.000 1.940 28 A HA -0.319 3.997 4.320 -0.006 0.000 0.221 28 A C 2.362 179.949 177.584 0.005 0.000 1.190 28 A CA 2.918 54.958 52.037 0.005 0.000 0.647 28 A CB -1.244 17.758 19.000 0.003 0.000 0.821 28 A HN 0.597 nan 8.150 nan 0.000 0.457 29 T N -2.457 112.100 114.554 0.004 0.000 2.777 29 T HA -0.053 4.293 4.350 -0.006 0.000 0.266 29 T C 2.112 176.816 174.700 0.005 0.000 1.040 29 T CA 2.133 64.236 62.100 0.004 0.000 1.141 29 T CB -0.746 68.124 68.868 0.003 0.000 0.868 29 T HN 0.644 nan 8.240 nan 0.000 0.444 30 R N 1.158 121.662 120.500 0.007 0.000 2.237 30 R HA 0.522 4.858 4.340 -0.006 0.000 0.219 30 R C 2.487 178.792 176.300 0.008 0.000 1.080 30 R CA 1.547 57.652 56.100 0.008 0.000 0.995 30 R CB -1.333 28.973 30.300 0.010 0.000 0.875 30 R HN 0.783 nan 8.270 nan 0.000 0.462 31 A N -1.868 120.957 122.820 0.008 0.000 2.127 31 A HA 0.503 4.819 4.320 -0.006 0.000 0.204 31 A C 1.672 179.260 177.584 0.006 0.000 1.243 31 A CA 0.903 52.945 52.037 0.008 0.000 0.887 31 A CB 0.096 19.101 19.000 0.010 0.000 0.933 31 A HN 1.737 nan 8.150 nan 0.000 0.479 32 G N -0.219 108.584 108.800 0.006 0.000 2.546 32 G HA2 -0.094 3.862 3.960 -0.006 0.000 0.285 32 G HA3 -0.094 3.862 3.960 -0.006 0.000 0.285 32 G C -0.370 174.533 174.900 0.005 0.000 1.105 32 G CA 0.467 45.570 45.100 0.005 0.000 1.189 32 G HN 0.563 nan 8.290 nan 0.000 0.534 33 L N -0.815 120.411 121.223 0.005 0.000 2.630 33 L HA 0.845 5.182 4.340 -0.006 0.000 0.249 33 L C 0.383 177.255 176.870 0.004 0.000 1.130 33 L CA -0.555 54.288 54.840 0.005 0.000 0.987 33 L CB 1.881 43.944 42.059 0.006 0.000 1.575 33 L HN 0.737 nan 8.230 nan 0.000 0.386 34 S N -1.260 114.443 115.700 0.004 0.000 2.502 34 S HA 0.347 4.813 4.470 -0.006 0.000 0.304 34 S C 0.702 175.303 174.600 0.003 0.000 1.097 34 S CA -0.675 57.526 58.200 0.003 0.000 1.045 34 S CB 1.819 65.020 63.200 0.002 0.000 1.019 34 S HN 0.328 nan 8.310 nan 0.000 0.481 35 V N 3.366 123.281 119.914 0.002 0.000 2.352 35 V HA -0.297 3.819 4.120 -0.006 0.000 0.263 35 V C 2.587 178.682 176.094 0.002 0.000 1.103 35 V CA 2.817 65.118 62.300 0.001 0.000 1.099 35 V CB -1.309 30.513 31.823 -0.001 0.000 0.685 35 V HN 0.973 nan 8.190 nan 0.000 0.455 36 S N -1.057 114.644 115.700 0.002 0.000 2.406 36 S HA 0.006 4.473 4.470 -0.006 0.000 0.228 36 S C 2.074 176.677 174.600 0.005 0.000 1.020 36 S CA 1.097 59.299 58.200 0.003 0.000 0.965 36 S CB -0.214 62.987 63.200 0.002 0.000 0.798 36 S HN 0.721 nan 8.310 nan 0.000 0.488 37 A N 1.394 124.217 122.820 0.005 0.000 1.840 37 A HA 0.019 4.336 4.320 -0.006 0.000 0.214 37 A C 2.294 179.883 177.584 0.009 0.000 1.198 37 A CA 1.271 53.312 52.037 0.007 0.000 0.608 37 A CB -1.095 17.909 19.000 0.006 0.000 0.839 37 A HN 0.278 nan 8.150 nan 0.000 0.443 38 V N 0.438 120.357 119.914 0.009 0.000 2.250 38 V HA -0.408 3.708 4.120 -0.006 0.000 0.253 38 V C 2.806 178.908 176.094 0.014 0.000 1.065 38 V CA 2.647 64.954 62.300 0.012 0.000 1.039 38 V CB -0.945 30.884 31.823 0.009 0.000 0.647 38 V HN 0.797 nan 8.190 nan 0.000 0.446 39 Q N -0.649 119.156 119.800 0.010 0.000 2.170 39 Q HA -0.193 4.144 4.340 -0.006 0.000 0.203 39 Q C 2.245 178.254 176.000 0.015 0.000 0.976 39 Q CA 2.035 57.844 55.803 0.010 0.000 0.858 39 Q CB -0.047 28.693 28.738 0.004 0.000 0.907 39 Q HN 0.678 nan 8.270 nan 0.000 0.433 40 S N -0.073 115.635 115.700 0.013 0.000 2.425 40 S HA 0.032 4.499 4.470 -0.006 0.000 0.225 40 S C 1.694 176.304 174.600 0.017 0.000 1.024 40 S CA 0.210 58.419 58.200 0.014 0.000 0.951 40 S CB 0.024 63.230 63.200 0.010 0.000 0.796 40 S HN 0.356 nan 8.310 nan 0.000 0.498 41 R N 1.165 121.675 120.500 0.018 0.000 2.070 41 R HA -0.037 4.299 4.340 -0.006 0.000 0.232 41 R C 2.243 178.560 176.300 0.028 0.000 1.138 41 R CA 1.212 57.324 56.100 0.020 0.000 0.936 41 R CB -1.355 28.956 30.300 0.018 0.000 0.839 41 R HN 0.295 nan 8.270 nan 0.000 0.429 42 V N 1.602 121.538 119.914 0.037 0.000 2.317 42 V HA -0.324 3.793 4.120 -0.006 0.000 0.251 42 V C 3.042 179.175 176.094 0.064 0.000 1.065 42 V CA 2.742 65.078 62.300 0.060 0.000 1.049 42 V CB -1.005 30.860 31.823 0.070 0.000 0.651 42 V HN 0.525 nan 8.190 nan 0.000 0.450 43 R N -0.326 120.202 120.500 0.046 0.000 2.148 43 R HA -0.039 4.298 4.340 -0.006 0.000 0.223 43 R C 2.276 178.596 176.300 0.033 0.000 1.088 43 R CA 1.585 57.710 56.100 0.042 0.000 0.985 43 R CB -0.883 29.434 30.300 0.029 0.000 0.880 43 R HN 0.597 nan 8.270 nan 0.000 0.451 44 R N -0.197 120.319 120.500 0.027 0.000 2.100 44 R HA 0.178 4.515 4.340 -0.006 0.000 0.220 44 R C 2.304 178.615 176.300 0.017 0.000 1.091 44 R CA 0.842 56.953 56.100 0.019 0.000 0.986 44 R CB -0.242 30.067 30.300 0.015 0.000 0.888 44 R HN 0.443 nan 8.270 nan 0.000 0.444 45 L N 0.680 121.915 121.223 0.021 0.000 2.079 45 L HA -0.183 4.154 4.340 -0.006 0.000 0.210 45 L C 2.079 178.956 176.870 0.011 0.000 1.081 45 L CA 1.593 56.442 54.840 0.015 0.000 0.752 45 L CB -0.273 41.798 42.059 0.020 0.000 0.896 45 L HN 0.266 nan 8.230 nan 0.000 0.433 46 E N -1.111 119.105 120.200 0.028 0.000 2.152 46 E HA -0.161 4.185 4.350 -0.006 0.000 0.192 46 E C 2.340 178.949 176.600 0.016 0.000 0.983 46 E CA 1.042 57.457 56.400 0.025 0.000 0.818 46 E CB 0.068 29.808 29.700 0.066 0.000 0.758 46 E HN 0.244 nan 8.360 nan 0.000 0.467 47 S N -0.009 115.701 115.700 0.018 0.000 2.357 47 S HA -0.058 4.408 4.470 -0.006 0.000 0.221 47 S C 1.324 175.928 174.600 0.007 0.000 1.031 47 S CA 0.812 59.020 58.200 0.013 0.000 0.982 47 S CB -0.120 63.089 63.200 0.014 0.000 0.853 47 S HN 0.261 nan 8.310 nan 0.000 0.458 48 R N 1.147 121.649 120.500 0.005 0.000 2.296 48 R HA 0.467 4.803 4.340 -0.006 0.000 0.323 48 R C 0.856 177.153 176.300 -0.004 0.000 1.067 48 R CA 0.230 56.331 56.100 0.001 0.000 0.946 48 R CB -1.063 29.238 30.300 0.001 0.000 0.991 48 R HN 0.440 nan 8.270 nan 0.000 0.448 49 G N 1.906 110.702 108.800 -0.006 0.000 3.157 49 G HA2 0.148 4.104 3.960 -0.006 0.000 0.232 49 G HA3 0.148 4.104 3.960 -0.006 0.000 0.232 49 G C 0.999 175.886 174.900 -0.021 0.000 0.989 49 G CA 0.480 45.572 45.100 -0.013 0.000 1.826 49 G HN 0.601 nan 8.290 nan 0.000 0.580 50 V N 0.107 120.008 119.914 -0.022 0.000 2.255 50 V HA -0.066 4.050 4.120 -0.006 0.000 0.243 50 V C 1.679 177.742 176.094 -0.051 0.000 1.038 50 V CA 1.394 63.677 62.300 -0.028 0.000 1.008 50 V CB -0.378 31.434 31.823 -0.019 0.000 0.645 50 V HN 0.382 nan 8.190 nan 0.000 0.449 51 V N 0.666 120.540 119.914 -0.066 0.000 2.432 51 V HA 0.288 4.404 4.120 -0.006 0.000 0.275 51 V C 0.570 176.579 176.094 -0.141 0.000 1.043 51 V CA -0.010 62.206 62.300 -0.140 0.000 0.925 51 V CB 1.283 32.981 31.823 -0.208 0.000 0.985 51 V HN 0.545 nan 8.190 nan 0.000 0.466 52 Q N 4.923 124.625 119.800 -0.163 0.000 2.319 52 Q HA 0.493 4.829 4.340 -0.006 0.000 0.209 52 Q C 0.757 176.683 176.000 -0.124 0.000 0.884 52 Q CA 0.504 56.242 55.803 -0.109 0.000 0.938 52 Q CB 1.294 29.986 28.738 -0.076 0.000 1.098 52 Q HN 1.108 nan 8.270 nan 0.000 0.517 53 G N -0.135 108.514 108.800 -0.252 0.000 2.321 53 G HA2 0.281 4.237 3.960 -0.006 0.000 0.298 53 G HA3 0.281 4.237 3.960 -0.006 0.000 0.298 53 G C -2.203 172.426 174.900 -0.451 0.000 1.385 53 G CA -0.914 44.071 45.100 -0.192 0.000 0.856 53 G HN 0.042 nan 8.290 nan 0.000 0.584 54 Y N -0.224 120.083 120.300 0.011 0.000 2.442 54 Y HA 0.783 5.330 4.550 -0.006 0.000 0.344 54 Y C 0.626 176.533 175.900 0.013 0.000 0.976 54 Y CA 0.175 58.283 58.100 0.012 0.000 1.040 54 Y CB 2.431 40.897 38.460 0.010 0.000 1.228 54 Y HN 1.197 nan 8.280 nan 0.000 0.451 55 S N 1.168 116.956 115.700 0.146 0.000 2.546 55 S HA 0.850 5.316 4.470 -0.006 0.000 0.274 55 S C -0.787 173.861 174.600 0.081 0.000 1.121 55 S CA -0.779 57.477 58.200 0.093 0.000 0.887 55 S CB 1.032 64.264 63.200 0.054 0.000 1.094 55 S HN 0.881 nan 8.310 nan 0.000 0.474 56 A N 1.565 124.422 122.820 0.061 0.000 2.388 56 A HA 0.623 4.940 4.320 -0.006 0.000 0.257 56 A C 0.181 177.791 177.584 0.042 0.000 1.095 56 A CA -0.325 51.741 52.037 0.047 0.000 0.791 56 A CB 0.012 19.033 19.000 0.034 0.000 1.029 56 A HN 0.717 nan 8.150 nan 0.000 0.489 57 R N 2.121 122.645 120.500 0.040 0.000 2.220 57 R HA 0.282 4.618 4.340 -0.006 0.000 0.340 57 R C -0.656 175.662 176.300 0.030 0.000 1.076 57 R CA -0.312 55.810 56.100 0.038 0.000 0.920 57 R CB 0.327 30.652 30.300 0.043 0.000 1.062 57 R HN 0.532 nan 8.270 nan 0.000 0.469 58 I N 2.244 122.831 120.570 0.028 0.000 2.396 58 I HA 0.058 4.224 4.170 -0.006 0.000 0.292 58 I C 0.662 176.790 176.117 0.018 0.000 0.999 58 I CA -0.715 60.597 61.300 0.019 0.000 1.310 58 I CB 0.955 38.965 38.000 0.017 0.000 1.404 58 I HN 0.577 nan 8.210 nan 0.000 0.496 59 N N 7.738 126.443 118.700 0.008 0.000 2.416 59 N HA 0.098 4.835 4.740 -0.006 0.000 0.265 59 N C -1.671 173.839 175.510 0.000 0.000 1.195 59 N CA -1.029 52.023 53.050 0.003 0.000 0.943 59 N CB 1.132 39.616 38.487 -0.005 0.000 1.115 59 N HN 0.304 nan 8.380 nan 0.000 0.481 60 P HA -0.177 nan 4.420 nan 0.000 0.217 60 P C 0.523 177.831 177.300 0.014 0.000 1.150 60 P CA 1.239 64.376 63.100 0.061 0.000 0.832 60 P CB 0.110 31.871 31.700 0.102 0.000 0.787 61 E N 0.144 120.345 120.200 0.003 0.000 2.152 61 E HA -0.068 4.278 4.350 -0.006 0.000 0.192 61 E C 1.964 178.539 176.600 -0.043 0.000 0.983 61 E CA 0.932 57.323 56.400 -0.016 0.000 0.818 61 E CB -1.014 28.677 29.700 -0.015 0.000 0.758 61 E HN 0.077 nan 8.360 nan 0.000 0.467 62 A N 1.440 124.235 122.820 -0.041 0.000 2.024 62 A HA -0.096 4.220 4.320 -0.006 0.000 0.220 62 A C 2.254 179.794 177.584 -0.073 0.000 1.164 62 A CA 1.228 53.237 52.037 -0.046 0.000 0.643 62 A CB -0.321 18.659 19.000 -0.033 0.000 0.806 62 A HN 0.220 nan 8.150 nan 0.000 0.451 63 V N -1.599 118.246 119.914 -0.116 0.000 3.542 63 V HA 0.390 4.507 4.120 -0.006 0.000 0.296 63 V C 1.543 177.473 176.094 -0.273 0.000 1.364 63 V CA 0.981 63.170 62.300 -0.184 0.000 1.118 63 V CB -0.147 31.556 31.823 -0.201 0.000 0.972 63 V HN 1.032 nan 8.190 nan 0.000 0.430 64 G N 0.031 108.711 108.800 -0.200 0.000 2.195 64 G HA2 -0.198 3.758 3.960 -0.006 0.000 0.224 64 G HA3 -0.198 3.758 3.960 -0.006 0.000 0.224 64 G C 0.097 174.942 174.900 -0.092 0.000 0.990 64 G CA -0.159 44.846 45.100 -0.158 0.000 0.639 64 G HN 0.526 nan 8.290 nan 0.000 0.514 65 H N 0.975 120.029 119.070 -0.027 0.000 3.014 65 H HA 0.483 5.036 4.556 -0.005 0.000 0.266 65 H C 1.535 176.840 175.328 -0.038 0.000 1.455 65 H CA -0.421 55.607 56.048 -0.033 0.000 1.402 65 H CB 0.071 29.810 29.762 -0.038 0.000 1.626 65 H HN 0.294 nan 8.280 nan 0.000 0.520 66 L N 2.279 123.550 121.223 0.080 0.000 2.592 66 L HA 0.126 4.463 4.340 -0.006 0.000 0.227 66 L C 0.332 177.205 176.870 0.005 0.000 1.127 66 L CA 0.322 55.177 54.840 0.025 0.000 0.884 66 L CB 0.650 42.714 42.059 0.009 0.000 1.065 66 L HN 0.265 nan 8.230 nan 0.000 0.457 67 L N 0.527 121.753 121.223 0.005 0.000 2.415 67 L HA 0.475 4.811 4.340 -0.006 0.000 0.268 67 L C -0.689 176.144 176.870 -0.063 0.000 0.984 67 L CA 0.277 55.102 54.840 -0.027 0.000 0.853 67 L CB 1.632 43.678 42.059 -0.021 0.000 1.215 67 L HN -0.072 nan 8.230 nan 0.000 0.419 68 S N 3.102 118.750 115.700 -0.087 0.000 2.638 68 S HA 0.963 5.429 4.470 -0.006 0.000 0.298 68 S C -0.296 174.202 174.600 -0.170 0.000 1.111 68 S CA -0.491 57.620 58.200 -0.148 0.000 1.027 68 S CB 2.081 65.177 63.200 -0.174 0.000 1.064 68 S HN 0.811 nan 8.310 nan 0.000 0.525 69 A N 1.283 123.968 122.820 -0.225 0.000 2.589 69 A HA 0.728 5.044 4.320 -0.006 0.000 0.296 69 A C -1.501 175.930 177.584 -0.255 0.000 1.062 69 A CA -0.759 51.173 52.037 -0.175 0.000 0.686 69 A CB 0.631 19.594 19.000 -0.062 0.000 1.282 69 A HN 0.605 nan 8.150 nan 0.000 0.404 70 F N 0.873 120.830 119.950 0.012 0.000 2.396 70 F HA 0.542 5.066 4.527 -0.004 0.000 0.343 70 F C 0.330 176.145 175.800 0.024 0.000 1.104 70 F CA -0.236 57.780 58.000 0.026 0.000 1.161 70 F CB 1.850 40.865 39.000 0.024 0.000 1.146 70 F HN 0.236 nan 8.300 nan 0.000 0.522 71 V N 3.053 123.100 119.914 0.221 0.000 2.447 71 V HA 0.582 4.699 4.120 -0.006 0.000 0.292 71 V C -0.282 175.899 176.094 0.144 0.000 1.021 71 V CA -0.978 61.401 62.300 0.132 0.000 0.850 71 V CB 1.332 33.199 31.823 0.073 0.000 1.005 71 V HN 0.889 nan 8.190 nan 0.000 0.426 72 A N 7.042 129.933 122.820 0.118 0.000 2.289 72 A HA 0.899 5.215 4.320 -0.006 0.000 0.298 72 A C -0.321 177.324 177.584 0.101 0.000 1.208 72 A CA -0.343 51.758 52.037 0.106 0.000 0.845 72 A CB 0.313 19.350 19.000 0.063 0.000 1.125 72 A HN 1.006 nan 8.150 nan 0.000 0.517 73 I N -0.881 119.772 120.570 0.138 0.000 2.785 73 I HA 0.863 5.029 4.170 -0.006 0.000 0.302 73 I C -0.642 175.571 176.117 0.160 0.000 1.069 73 I CA -0.545 60.837 61.300 0.137 0.000 1.045 73 I CB 2.693 40.776 38.000 0.138 0.000 1.236 73 I HN 0.353 nan 8.210 nan 0.000 0.429 74 T N 3.753 118.378 114.554 0.118 0.000 2.971 74 T HA 0.442 4.788 4.350 -0.006 0.000 0.304 74 T C -2.771 171.987 174.700 0.097 0.000 1.038 74 T CA -1.030 61.131 62.100 0.102 0.000 1.007 74 T CB 2.032 70.927 68.868 0.045 0.000 1.055 74 T HN 0.444 nan 8.240 nan 0.000 0.451 75 P HA 0.151 nan 4.420 nan 0.000 0.262 75 P C 0.748 178.080 177.300 0.054 0.000 1.182 75 P CA -0.036 63.116 63.100 0.087 0.000 0.761 75 P CB 0.506 32.267 31.700 0.100 0.000 0.795 76 L N 1.205 122.453 121.223 0.043 0.000 2.156 76 L HA -0.040 4.297 4.340 -0.006 0.000 0.208 76 L C 0.860 177.745 176.870 0.026 0.000 1.095 76 L CA 1.400 56.258 54.840 0.030 0.000 0.770 76 L CB -0.219 41.855 42.059 0.026 0.000 0.914 76 L HN 0.407 nan 8.230 nan 0.000 0.439 77 D N -0.483 119.934 120.400 0.028 0.000 2.421 77 D HA 0.177 4.813 4.640 -0.006 0.000 0.254 77 D C -1.828 174.488 176.300 0.026 0.000 1.238 77 D CA -2.011 52.002 54.000 0.023 0.000 0.919 77 D CB 1.535 42.347 40.800 0.020 0.000 1.152 77 D HN -0.156 nan 8.370 nan 0.000 0.552 78 P HA -0.047 nan 4.420 nan 0.000 0.237 78 P C 0.979 178.291 177.300 0.019 0.000 1.178 78 P CA 0.350 63.463 63.100 0.022 0.000 0.766 78 P CB 0.197 31.906 31.700 0.016 0.000 0.876 79 S N -2.250 113.460 115.700 0.017 0.000 2.522 79 S HA -0.012 4.455 4.470 -0.006 0.000 0.227 79 S C 1.065 175.675 174.600 0.017 0.000 0.986 79 S CA 0.098 58.307 58.200 0.014 0.000 0.929 79 S CB -0.536 62.671 63.200 0.012 0.000 0.769 79 S HN 0.024 nan 8.310 nan 0.000 0.529 80 Q N 2.023 121.835 119.800 0.020 0.000 2.214 80 Q HA 0.547 4.884 4.340 -0.006 0.000 0.251 80 Q C -2.719 173.297 176.000 0.027 0.000 0.936 80 Q CA -2.494 53.322 55.803 0.022 0.000 0.894 80 Q CB 0.306 29.057 28.738 0.022 0.000 1.252 80 Q HN 0.173 nan 8.270 nan 0.000 0.448 81 P HA -0.048 nan 4.420 nan 0.000 0.264 81 P C -0.586 176.740 177.300 0.042 0.000 1.183 81 P CA 0.111 63.229 63.100 0.030 0.000 0.763 81 P CB 0.405 32.119 31.700 0.023 0.000 0.807 82 D N 2.571 123.006 120.400 0.059 0.000 2.468 82 D HA 0.072 4.708 4.640 -0.006 0.000 0.218 82 D C -0.263 176.085 176.300 0.081 0.000 1.155 82 D CA -0.263 53.792 54.000 0.092 0.000 0.924 82 D CB -0.108 40.770 40.800 0.131 0.000 1.029 82 D HN 0.254 nan 8.370 nan 0.000 0.515 83 D N 1.793 122.214 120.400 0.036 0.000 2.571 83 D HA 0.165 4.801 4.640 -0.006 0.000 0.239 83 D C 1.423 177.685 176.300 -0.063 0.000 1.267 83 D CA -0.385 53.615 54.000 -0.001 0.000 0.823 83 D CB 0.069 40.871 40.800 0.003 0.000 1.056 83 D HN 0.197 nan 8.370 nan 0.000 0.494 84 A N 1.661 124.408 122.820 -0.121 0.000 1.892 84 A HA -0.107 4.210 4.320 -0.006 0.000 0.218 84 A C -0.174 177.239 177.584 -0.285 0.000 1.188 84 A CA 1.476 53.377 52.037 -0.226 0.000 0.631 84 A CB -1.461 17.339 19.000 -0.333 0.000 0.822 84 A HN 0.266 nan 8.150 nan 0.000 0.447 85 P HA -0.160 nan 4.420 nan 0.000 0.215 85 P C 1.796 179.014 177.300 -0.137 0.000 1.157 85 P CA 2.086 65.026 63.100 -0.268 0.000 0.868 85 P CB -0.214 31.354 31.700 -0.220 0.000 0.788 86 A N -0.190 122.578 122.820 -0.088 0.000 1.883 86 A HA -0.253 4.064 4.320 -0.006 0.000 0.217 86 A C 2.325 179.908 177.584 -0.001 0.000 1.186 86 A CA 2.061 54.077 52.037 -0.035 0.000 0.624 86 A CB -1.310 17.678 19.000 -0.020 0.000 0.822 86 A HN 0.029 nan 8.150 nan 0.000 0.444 87 R N -0.822 119.672 120.500 -0.010 0.000 2.120 87 R HA 0.029 4.366 4.340 -0.006 0.000 0.234 87 R C 1.683 178.010 176.300 0.044 0.000 1.123 87 R CA 1.212 57.340 56.100 0.047 0.000 0.975 87 R CB -0.327 29.986 30.300 0.021 0.000 0.866 87 R HN 0.554 nan 8.270 nan 0.000 0.446 88 L N -0.462 120.715 121.223 -0.077 0.000 2.529 88 L HA 0.072 4.409 4.340 -0.006 0.000 0.223 88 L C 1.954 178.697 176.870 -0.212 0.000 1.113 88 L CA 0.272 55.004 54.840 -0.180 0.000 0.861 88 L CB -0.093 41.864 42.059 -0.170 0.000 1.012 88 L HN 0.189 nan 8.230 nan 0.000 0.461 89 E N 0.638 120.781 120.200 -0.094 0.000 2.209 89 E HA -0.267 4.080 4.350 -0.006 0.000 0.196 89 E C 1.815 178.389 176.600 -0.044 0.000 0.993 89 E CA 1.501 57.863 56.400 -0.063 0.000 0.819 89 E CB 0.115 29.805 29.700 -0.016 0.000 0.745 89 E HN 0.762 nan 8.360 nan 0.000 0.477 90 H N -1.541 117.505 119.070 -0.040 0.000 2.548 90 H HA 0.184 4.737 4.556 -0.005 0.000 0.268 90 H C 0.444 175.755 175.328 -0.028 0.000 0.975 90 H CA -0.080 55.950 56.048 -0.030 0.000 1.195 90 H CB -0.171 29.576 29.762 -0.025 0.000 1.397 90 H HN 0.007 nan 8.280 nan 0.000 0.572 91 I N 2.378 122.641 120.570 -0.512 0.000 2.363 91 I HA -0.003 4.164 4.170 -0.006 0.000 0.292 91 I C 0.610 176.631 176.117 -0.159 0.000 1.075 91 I CA 0.229 61.331 61.300 -0.330 0.000 1.333 91 I CB 1.152 38.934 38.000 -0.363 0.000 1.415 91 I HN 0.394 nan 8.210 nan 0.000 0.502 92 E N 4.248 124.395 120.200 -0.088 0.000 2.208 92 E HA -0.155 4.191 4.350 -0.006 0.000 0.193 92 E C 1.365 177.924 176.600 -0.069 0.000 0.988 92 E CA 0.646 57.014 56.400 -0.054 0.000 0.828 92 E CB 0.194 29.886 29.700 -0.013 0.000 0.763 92 E HN 0.626 nan 8.360 nan 0.000 0.478 93 E N 0.935 121.080 120.200 -0.092 0.000 2.478 93 E HA -0.066 4.280 4.350 -0.006 0.000 0.198 93 E C 0.984 177.502 176.600 -0.136 0.000 1.046 93 E CA 0.217 56.537 56.400 -0.134 0.000 0.870 93 E CB -0.422 29.190 29.700 -0.146 0.000 0.818 93 E HN 0.107 nan 8.360 nan 0.000 0.527 94 V N 1.941 121.786 119.914 -0.116 0.000 2.387 94 V HA 0.036 4.153 4.120 -0.006 0.000 0.260 94 V C 1.177 177.216 176.094 -0.092 0.000 1.054 94 V CA 0.017 62.255 62.300 -0.104 0.000 0.967 94 V CB 0.823 32.583 31.823 -0.104 0.000 1.036 94 V HN 0.156 nan 8.190 nan 0.000 0.481 95 E N 4.566 124.716 120.200 -0.084 0.000 2.158 95 E HA 0.077 4.423 4.350 -0.006 0.000 0.191 95 E C 0.433 176.991 176.600 -0.070 0.000 0.982 95 E CA 0.690 57.051 56.400 -0.066 0.000 0.823 95 E CB 0.358 30.023 29.700 -0.057 0.000 0.766 95 E HN 0.772 nan 8.360 nan 0.000 0.468 96 S N -1.169 114.484 115.700 -0.078 0.000 2.556 96 S HA 0.453 4.919 4.470 -0.006 0.000 0.271 96 S C -1.655 172.821 174.600 -0.207 0.000 1.135 96 S CA -0.877 57.217 58.200 -0.177 0.000 0.858 96 S CB 2.026 65.159 63.200 -0.111 0.000 1.114 96 S HN 0.270 nan 8.310 nan 0.000 0.468 97 C N 2.952 122.016 119.300 -0.393 0.000 2.551 97 C HA 0.804 5.261 4.460 -0.006 0.000 0.332 97 C C -2.082 172.707 174.990 -0.335 0.000 1.139 97 C CA -0.456 58.421 59.018 -0.236 0.000 1.328 97 C CB -0.487 27.156 27.740 -0.162 0.000 1.903 97 C HN 0.878 nan 8.230 nan 0.000 0.459 98 Y N 3.468 123.850 120.300 0.138 0.000 2.477 98 Y HA 0.572 5.119 4.550 -0.005 0.000 0.347 98 Y C 0.604 176.643 175.900 0.231 0.000 0.981 98 Y CA -0.494 57.692 58.100 0.143 0.000 1.033 98 Y CB 1.970 40.486 38.460 0.093 0.000 1.245 98 Y HN 0.738 nan 8.280 nan 0.000 0.455 99 S N 1.212 117.118 115.700 0.342 0.000 2.610 99 S HA 0.830 5.296 4.470 -0.006 0.000 0.273 99 S C -0.772 173.861 174.600 0.055 0.000 1.274 99 S CA -0.581 57.693 58.200 0.123 0.000 1.023 99 S CB 1.749 64.966 63.200 0.028 0.000 0.962 99 S HN 0.483 nan 8.310 nan 0.000 0.523 100 V N 0.499 120.379 119.914 -0.057 0.000 3.087 100 V HA 0.720 4.836 4.120 -0.006 0.000 0.306 100 V C -0.631 175.417 176.094 -0.077 0.000 1.187 100 V CA -0.707 61.566 62.300 -0.044 0.000 0.999 100 V CB 2.304 34.109 31.823 -0.031 0.000 1.049 100 V HN 1.245 nan 8.190 nan 0.000 0.431 101 A N 2.764 125.548 122.820 -0.061 0.000 2.478 101 A HA 0.854 5.171 4.320 -0.006 0.000 0.327 101 A C 0.390 177.938 177.584 -0.060 0.000 1.431 101 A CA 0.601 52.602 52.037 -0.060 0.000 1.014 101 A CB -0.048 18.924 19.000 -0.046 0.000 1.143 101 A HN 1.396 nan 8.150 nan 0.000 0.532 102 G N 0.356 109.118 108.800 -0.063 0.000 2.894 102 G HA2 0.352 4.309 3.960 -0.006 0.000 0.164 102 G HA3 0.352 4.309 3.960 -0.006 0.000 0.164 102 G C 0.212 175.082 174.900 -0.049 0.000 1.180 102 G CA -0.190 44.876 45.100 -0.057 0.000 0.997 102 G HN 0.371 nan 8.290 nan 0.000 0.572 103 E N 0.169 120.343 120.200 -0.043 0.000 2.340 103 E HA 0.140 4.486 4.350 -0.006 0.000 0.194 103 E C -0.035 176.547 176.600 -0.031 0.000 0.996 103 E CA 0.564 56.945 56.400 -0.033 0.000 0.869 103 E CB 0.450 30.135 29.700 -0.025 0.000 0.835 103 E HN 0.274 nan 8.360 nan 0.000 0.493 104 E N -0.258 119.919 120.200 -0.037 0.000 2.339 104 E HA 0.281 4.628 4.350 -0.006 0.000 0.262 104 E C 0.366 176.916 176.600 -0.083 0.000 0.934 104 E CA -0.417 55.965 56.400 -0.030 0.000 0.802 104 E CB 1.813 31.516 29.700 0.006 0.000 1.275 104 E HN -0.195 nan 8.360 nan 0.000 0.427 105 S N -0.093 115.533 115.700 -0.124 0.000 2.406 105 S HA 0.052 4.518 4.470 -0.006 0.000 0.224 105 S C -0.123 174.140 174.600 -0.561 0.000 1.030 105 S CA 0.976 58.954 58.200 -0.370 0.000 0.958 105 S CB 0.026 62.950 63.200 -0.459 0.000 0.811 105 S HN 0.354 nan 8.310 nan 0.000 0.489 106 Y N -0.673 119.652 120.300 0.042 0.000 2.581 106 Y HA 0.632 5.179 4.550 -0.005 0.000 0.345 106 Y C -0.581 175.369 175.900 0.084 0.000 1.036 106 Y CA -1.182 56.959 58.100 0.069 0.000 1.042 106 Y CB 1.333 39.829 38.460 0.059 0.000 1.289 106 Y HN -0.286 nan 8.280 nan 0.000 0.471 107 V N 3.573 123.673 119.914 0.309 0.000 2.540 107 V HA 0.512 4.628 4.120 -0.006 0.000 0.302 107 V C -0.626 175.679 176.094 0.352 0.000 1.035 107 V CA -0.869 61.595 62.300 0.275 0.000 0.873 107 V CB 1.726 33.661 31.823 0.187 0.000 0.992 107 V HN 0.536 nan 8.190 nan 0.000 0.428 108 L N 4.697 126.082 121.223 0.271 0.000 2.334 108 L HA 0.652 4.988 4.340 -0.006 0.000 0.273 108 L C -0.838 176.167 176.870 0.226 0.000 1.013 108 L CA -0.849 54.108 54.840 0.194 0.000 0.816 108 L CB 1.881 43.987 42.059 0.078 0.000 1.278 108 L HN 0.434 nan 8.230 nan 0.000 0.431 109 L N 2.765 124.075 121.223 0.145 0.000 2.296 109 L HA 0.688 5.024 4.340 -0.006 0.000 0.286 109 L C -0.802 176.025 176.870 -0.072 0.000 1.023 109 L CA -0.181 54.659 54.840 -0.000 0.000 0.812 109 L CB 1.711 43.774 42.059 0.007 0.000 1.223 109 L HN 0.321 nan 8.230 nan 0.000 0.421 110 V N 5.817 125.653 119.914 -0.131 0.000 2.823 110 V HA 0.718 4.835 4.120 -0.006 0.000 0.312 110 V C -0.606 175.373 176.094 -0.191 0.000 1.072 110 V CA -0.701 61.517 62.300 -0.137 0.000 0.937 110 V CB 2.339 34.105 31.823 -0.095 0.000 1.013 110 V HN 0.791 nan 8.190 nan 0.000 0.430 111 R N 2.836 123.184 120.500 -0.253 0.000 2.621 111 R HA 0.873 5.209 4.340 -0.006 0.000 0.284 111 R C -1.792 174.238 176.300 -0.450 0.000 0.998 111 R CA -0.626 55.260 56.100 -0.357 0.000 0.895 111 R CB 2.448 32.463 30.300 -0.474 0.000 1.195 111 R HN 0.444 nan 8.270 nan 0.000 0.450 112 V N 0.407 120.167 119.914 -0.256 0.000 3.242 112 V HA 0.354 4.470 4.120 -0.006 0.000 0.298 112 V C 0.167 176.291 176.094 0.050 0.000 1.352 112 V CA -0.198 62.046 62.300 -0.093 0.000 1.052 112 V CB 2.221 33.995 31.823 -0.082 0.000 1.101 112 V HN 0.938 nan 8.190 nan 0.000 0.446 113 A N 1.780 124.646 122.820 0.078 0.000 1.930 113 A HA 0.394 4.711 4.320 -0.006 0.000 0.215 113 A C 0.832 178.436 177.584 0.034 0.000 1.176 113 A CA 1.490 53.573 52.037 0.077 0.000 0.632 113 A CB -0.179 18.853 19.000 0.053 0.000 0.819 113 A HN 1.644 nan 8.150 nan 0.000 0.445 114 S N -4.619 111.091 115.700 0.016 0.000 2.636 114 S HA 0.595 5.062 4.470 -0.006 0.000 0.268 114 S C 0.695 175.294 174.600 -0.002 0.000 1.159 114 S CA 0.085 58.288 58.200 0.005 0.000 0.815 114 S CB 0.800 64.003 63.200 0.006 0.000 1.130 114 S HN 1.112 nan 8.310 nan 0.000 0.471 115 A N 0.942 123.760 122.820 -0.003 0.000 1.933 115 A HA -0.032 4.284 4.320 -0.006 0.000 0.218 115 A C 2.138 179.721 177.584 -0.003 0.000 1.175 115 A CA 2.022 54.056 52.037 -0.004 0.000 0.628 115 A CB -0.936 18.063 19.000 -0.002 0.000 0.814 115 A HN 0.779 nan 8.150 nan 0.000 0.444 116 R N 0.072 120.572 120.500 -0.001 0.000 2.083 116 R HA -0.058 4.278 4.340 -0.006 0.000 0.237 116 R C 2.261 178.560 176.300 -0.001 0.000 1.137 116 R CA 1.925 58.025 56.100 -0.000 0.000 0.951 116 R CB -0.951 29.350 30.300 0.001 0.000 0.851 116 R HN 0.423 nan 8.270 nan 0.000 0.434 117 A N 0.219 123.038 122.820 -0.001 0.000 1.940 117 A HA -0.143 4.174 4.320 -0.006 0.000 0.219 117 A C 2.061 179.638 177.584 -0.011 0.000 1.176 117 A CA 1.497 53.532 52.037 -0.003 0.000 0.631 117 A CB -0.676 18.326 19.000 0.003 0.000 0.814 117 A HN 0.352 nan 8.150 nan 0.000 0.446 118 L N 0.116 121.331 121.223 -0.014 0.000 2.046 118 L HA -0.154 4.183 4.340 -0.006 0.000 0.208 118 L C 2.308 179.171 176.870 -0.013 0.000 1.077 118 L CA 2.668 57.496 54.840 -0.020 0.000 0.747 118 L CB -0.575 41.472 42.059 -0.020 0.000 0.896 118 L HN 0.629 nan 8.230 nan 0.000 0.432 119 E N -0.773 119.423 120.200 -0.007 0.000 2.051 119 E HA -0.268 4.078 4.350 -0.006 0.000 0.192 119 E C 1.720 178.317 176.600 -0.004 0.000 0.991 119 E CA 1.632 58.030 56.400 -0.003 0.000 0.799 119 E CB -0.100 29.600 29.700 -0.000 0.000 0.748 119 E HN 0.521 nan 8.360 nan 0.000 0.449 120 D N 0.493 120.890 120.400 -0.004 0.000 2.106 120 D HA -0.201 4.435 4.640 -0.006 0.000 0.191 120 D C 1.963 178.257 176.300 -0.009 0.000 0.997 120 D CA 1.051 55.049 54.000 -0.004 0.000 0.834 120 D CB -0.414 40.385 40.800 -0.003 0.000 0.956 120 D HN 0.192 nan 8.370 nan 0.000 0.448 121 L N 0.348 121.562 121.223 -0.016 0.000 2.042 121 L HA -0.135 4.202 4.340 -0.006 0.000 0.210 121 L C 2.086 178.942 176.870 -0.023 0.000 1.076 121 L CA 1.443 56.267 54.840 -0.026 0.000 0.749 121 L CB -0.408 41.627 42.059 -0.039 0.000 0.893 121 L HN 0.073 nan 8.230 nan 0.000 0.432 122 L N -1.272 119.942 121.223 -0.015 0.000 2.056 122 L HA -0.227 4.110 4.340 -0.006 0.000 0.207 122 L C 2.631 179.499 176.870 -0.004 0.000 1.078 122 L CA 1.324 56.159 54.840 -0.008 0.000 0.749 122 L CB -0.581 41.478 42.059 -0.001 0.000 0.901 122 L HN 0.358 nan 8.230 nan 0.000 0.433 123 Q N -0.176 119.622 119.800 -0.002 0.000 2.045 123 Q HA -0.248 4.088 4.340 -0.006 0.000 0.206 123 Q C 2.391 178.392 176.000 0.001 0.000 0.991 123 Q CA 1.796 57.600 55.803 0.001 0.000 0.851 123 Q CB -0.124 28.616 28.738 0.003 0.000 0.911 123 Q HN 0.391 nan 8.270 nan 0.000 0.418 124 R N 0.060 120.558 120.500 -0.003 0.000 2.091 124 R HA -0.136 4.200 4.340 -0.006 0.000 0.238 124 R C 2.263 178.557 176.300 -0.010 0.000 1.136 124 R CA 1.366 57.465 56.100 -0.002 0.000 0.959 124 R CB -0.344 29.950 30.300 -0.009 0.000 0.856 124 R HN 0.299 nan 8.270 nan 0.000 0.437 125 I N 0.232 120.789 120.570 -0.022 0.000 2.179 125 I HA -0.291 3.875 4.170 -0.006 0.000 0.242 125 I C 2.614 178.726 176.117 -0.009 0.000 1.088 125 I CA 1.316 62.599 61.300 -0.028 0.000 1.357 125 I CB -0.252 37.730 38.000 -0.030 0.000 1.051 125 I HN 0.150 nan 8.210 nan 0.000 0.409 126 R N 0.328 120.828 120.500 0.001 0.000 2.080 126 R HA -0.189 4.148 4.340 -0.006 0.000 0.236 126 R C 2.493 178.799 176.300 0.011 0.000 1.137 126 R CA 2.396 58.501 56.100 0.009 0.000 0.943 126 R CB -0.746 29.560 30.300 0.011 0.000 0.846 126 R HN 0.522 nan 8.270 nan 0.000 0.431 127 T N -2.403 112.158 114.554 0.011 0.000 2.857 127 T HA -0.124 4.223 4.350 -0.006 0.000 0.266 127 T C 2.039 176.751 174.700 0.021 0.000 1.048 127 T CA 1.669 63.778 62.100 0.015 0.000 1.139 127 T CB -0.394 68.483 68.868 0.015 0.000 0.874 127 T HN 0.342 nan 8.240 nan 0.000 0.455 128 T N 0.192 114.761 114.554 0.024 0.000 2.942 128 T HA 0.351 4.698 4.350 -0.006 0.000 0.265 128 T C 1.893 176.612 174.700 0.032 0.000 1.062 128 T CA 0.783 62.910 62.100 0.044 0.000 1.139 128 T CB -0.511 68.412 68.868 0.091 0.000 0.883 128 T HN 0.497 nan 8.240 nan 0.000 0.468 129 A N 0.580 123.406 122.820 0.010 0.000 2.390 129 A HA 0.402 4.718 4.320 -0.006 0.000 0.232 129 A C 0.813 178.403 177.584 0.010 0.000 1.233 129 A CA 0.049 52.086 52.037 -0.000 0.000 0.907 129 A CB -0.665 18.316 19.000 -0.032 0.000 0.967 129 A HN 0.679 nan 8.150 nan 0.000 0.512 130 N N -0.238 118.471 118.700 0.016 0.000 2.708 130 N HA -0.149 4.587 4.740 -0.006 0.000 0.255 130 N C -0.430 175.098 175.510 0.030 0.000 1.046 130 N CA 0.759 53.821 53.050 0.021 0.000 0.715 130 N CB -0.952 37.548 38.487 0.022 0.000 0.895 130 N HN 0.827 nan 8.380 nan 0.000 0.545 131 V N -1.341 118.591 119.914 0.030 0.000 3.007 131 V HA 0.744 4.860 4.120 -0.006 0.000 0.311 131 V C 0.117 176.232 176.094 0.036 0.000 1.120 131 V CA -1.184 61.142 62.300 0.043 0.000 0.980 131 V CB 1.908 33.764 31.823 0.054 0.000 1.033 131 V HN 0.348 nan 8.190 nan 0.000 0.429 132 R N 1.239 121.764 120.500 0.041 0.000 2.500 132 R HA 0.826 5.162 4.340 -0.006 0.000 0.277 132 R C -0.131 176.194 176.300 0.041 0.000 1.026 132 R CA 0.156 56.276 56.100 0.034 0.000 1.058 132 R CB 1.454 31.771 30.300 0.029 0.000 1.078 132 R HN 0.991 nan 8.270 nan 0.000 0.509 133 T N -0.777 113.798 114.554 0.035 0.000 2.924 133 T HA 0.538 4.885 4.350 -0.006 0.000 0.291 133 T C -0.558 174.165 174.700 0.037 0.000 1.045 133 T CA -1.191 60.933 62.100 0.040 0.000 1.015 133 T CB 1.745 70.632 68.868 0.032 0.000 1.103 133 T HN 0.810 nan 8.240 nan 0.000 0.496 134 R N 1.063 121.590 120.500 0.045 0.000 2.512 134 R HA 0.548 4.884 4.340 -0.006 0.000 0.291 134 R C -1.532 174.802 176.300 0.057 0.000 1.097 134 R CA -0.378 55.747 56.100 0.042 0.000 0.940 134 R CB 1.512 31.834 30.300 0.035 0.000 1.198 134 R HN 0.725 nan 8.270 nan 0.000 0.429 135 S N 2.086 117.817 115.700 0.052 0.000 2.475 135 S HA 0.468 4.934 4.470 -0.006 0.000 0.298 135 S C -0.751 173.894 174.600 0.075 0.000 1.119 135 S CA -0.532 57.708 58.200 0.066 0.000 1.085 135 S CB 1.980 65.205 63.200 0.042 0.000 1.028 135 S HN 0.563 nan 8.310 nan 0.000 0.489 136 T N 3.120 117.746 114.554 0.119 0.000 2.833 136 T HA 0.410 4.757 4.350 -0.006 0.000 0.297 136 T C -0.251 174.528 174.700 0.131 0.000 1.015 136 T CA -0.384 61.796 62.100 0.133 0.000 0.963 136 T CB 0.221 69.200 68.868 0.184 0.000 0.955 136 T HN 0.305 nan 8.240 nan 0.000 0.449 137 I N 3.878 124.491 120.570 0.072 0.000 2.496 137 I HA 0.249 4.415 4.170 -0.006 0.000 0.285 137 I C 0.412 176.554 176.117 0.040 0.000 1.080 137 I CA -0.333 60.985 61.300 0.031 0.000 1.404 137 I CB 0.458 38.467 38.000 0.015 0.000 1.403 137 I HN 0.554 nan 8.210 nan 0.000 0.539 138 I N 7.022 127.586 120.570 -0.011 0.000 2.441 138 I HA 0.108 4.274 4.170 -0.006 0.000 0.287 138 I C 0.979 177.086 176.117 -0.017 0.000 1.049 138 I CA -0.087 61.207 61.300 -0.010 0.000 1.381 138 I CB 0.788 38.725 38.000 -0.105 0.000 1.409 138 I HN 0.596 nan 8.210 nan 0.000 0.523 139 L N 4.480 125.704 121.223 0.003 0.000 2.286 139 L HA 0.191 4.528 4.340 -0.006 0.000 0.203 139 L C 0.518 177.349 176.870 -0.065 0.000 1.068 139 L CA 0.620 55.453 54.840 -0.013 0.000 0.811 139 L CB -0.099 41.971 42.059 0.019 0.000 0.989 139 L HN 0.629 nan 8.230 nan 0.000 0.467 140 N N -1.566 117.075 118.700 -0.098 0.000 2.331 140 N HA 0.246 4.983 4.740 -0.006 0.000 0.280 140 N C -1.317 174.029 175.510 -0.273 0.000 1.155 140 N CA -0.322 52.574 53.050 -0.257 0.000 0.822 140 N CB 2.078 40.276 38.487 -0.482 0.000 1.619 140 N HN -0.266 nan 8.380 nan 0.000 0.476 141 T N 3.183 117.558 114.554 -0.297 0.000 2.756 141 T HA 0.346 4.692 4.350 -0.006 0.000 0.290 141 T C 0.671 175.196 174.700 -0.291 0.000 0.985 141 T CA -0.177 61.806 62.100 -0.196 0.000 0.955 141 T CB 0.123 68.932 68.868 -0.098 0.000 0.930 141 T HN 0.375 nan 8.240 nan 0.000 0.451 142 F N 1.812 121.684 119.950 -0.131 0.000 2.219 142 F HA 0.201 4.723 4.527 -0.008 0.000 0.294 142 F C 0.477 176.293 175.800 0.028 0.000 1.086 142 F CA 0.200 58.138 58.000 -0.103 0.000 1.330 142 F CB 0.130 39.010 39.000 -0.200 0.000 1.047 142 F HN 0.619 nan 8.300 nan 0.000 0.495 143 Y N -2.716 117.705 120.300 0.202 0.000 2.604 143 Y HA 0.570 5.117 4.550 -0.004 0.000 0.331 143 Y C -0.653 175.310 175.900 0.104 0.000 1.158 143 Y CA -2.169 56.001 58.100 0.117 0.000 1.056 143 Y CB 0.712 39.236 38.460 0.107 0.000 1.330 143 Y HN -0.171 nan 8.280 nan 0.000 0.457 144 S N -0.344 115.494 115.700 0.229 0.000 2.618 144 S HA 0.510 4.976 4.470 -0.006 0.000 0.277 144 S C -0.718 173.976 174.600 0.158 0.000 1.138 144 S CA -0.534 57.763 58.200 0.162 0.000 0.844 144 S CB 2.027 65.285 63.200 0.097 0.000 1.127 144 S HN 0.935 nan 8.310 nan 0.000 0.474 145 D N 0.621 121.102 120.400 0.136 0.000 2.837 145 D HA -0.125 4.511 4.640 -0.006 0.000 0.230 145 D C -0.550 175.816 176.300 0.110 0.000 1.152 145 D CA 0.633 54.701 54.000 0.113 0.000 0.736 145 D CB -0.542 40.312 40.800 0.091 0.000 1.084 145 D HN 0.627 nan 8.370 nan 0.000 0.429 146 R N 1.300 121.879 120.500 0.131 0.000 2.609 146 R HA 0.134 4.470 4.340 -0.006 0.000 0.271 146 R C 0.471 176.834 176.300 0.106 0.000 1.403 146 R CA 0.014 56.175 56.100 0.102 0.000 1.138 146 R CB 0.115 30.462 30.300 0.079 0.000 1.142 146 R HN 0.243 nan 8.270 nan 0.000 0.559 147 Q N 2.124 121.980 119.800 0.093 0.000 2.271 147 Q HA -0.032 4.304 4.340 -0.006 0.000 0.273 147 Q C -0.335 175.738 176.000 0.122 0.000 1.051 147 Q CA 0.414 56.272 55.803 0.092 0.000 0.901 147 Q CB 0.506 29.278 28.738 0.056 0.000 1.174 147 Q HN 0.391 nan 8.270 nan 0.000 0.385 148 H N 2.693 121.777 119.070 0.023 0.000 2.476 148 H HA 0.443 4.995 4.556 -0.006 0.000 0.328 148 H C -1.418 173.918 175.328 0.013 0.000 1.073 148 H CA -0.807 55.250 56.048 0.016 0.000 1.229 148 H CB 0.482 30.253 29.762 0.015 0.000 1.432 148 H HN 0.450 nan 8.280 nan 0.000 0.477 149 I N 8.140 128.456 120.570 -0.425 0.000 2.382 149 I HA 0.300 4.467 4.170 -0.006 0.000 0.285 149 I C -1.917 173.894 176.117 -0.511 0.000 1.007 149 I CA -1.695 59.382 61.300 -0.372 0.000 1.142 149 I CB 1.245 39.160 38.000 -0.141 0.000 1.289 149 I HN 0.631 nan 8.210 nan 0.000 0.453 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 62.933 63.100 -0.278 0.000 0.800 150 P CB 0.000 31.611 31.700 -0.148 0.000 0.726