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 2vbz_1_A 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 -0.003 0.000 1.274 4 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 4 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 5 L N 2.936 124.156 121.223 -0.005 0.000 2.297 5 L HA 0.305 4.641 4.340 -0.007 0.000 0.277 5 L C 0.061 176.927 176.870 -0.006 0.000 1.040 5 L CA -0.412 54.425 54.840 -0.006 0.000 0.867 5 L CB 0.748 42.801 42.059 -0.010 0.000 1.244 5 L HN 0.735 nan 8.230 nan 0.000 0.433 6 D N 0.911 121.310 120.400 -0.003 0.000 2.346 6 D HA -0.053 4.583 4.640 -0.007 0.000 0.249 6 D C 0.643 176.941 176.300 -0.003 0.000 1.308 6 D CA -0.295 53.704 54.000 -0.002 0.000 0.987 6 D CB 0.969 41.769 40.800 -0.000 0.000 1.114 6 D HN 0.286 nan 8.370 nan 0.000 0.529 7 D N -0.707 119.691 120.400 -0.002 0.000 2.224 7 D HA -0.076 4.560 4.640 -0.007 0.000 0.205 7 D C 2.068 178.368 176.300 -0.000 0.000 0.965 7 D CA 0.476 54.474 54.000 -0.002 0.000 0.852 7 D CB -0.067 40.733 40.800 -0.001 0.000 0.947 7 D HN 0.300 nan 8.370 nan 0.000 0.494 8 I N 1.837 122.408 120.570 0.002 0.000 2.142 8 I HA -0.209 3.956 4.170 -0.007 0.000 0.240 8 I C 1.741 177.861 176.117 0.005 0.000 1.078 8 I CA 1.271 62.573 61.300 0.004 0.000 1.343 8 I CB -1.010 36.994 38.000 0.005 0.000 1.046 8 I HN -0.037 nan 8.210 nan 0.000 0.405 9 D N 0.425 120.828 120.400 0.004 0.000 2.144 9 D HA -0.181 4.454 4.640 -0.007 0.000 0.199 9 D C 2.297 178.597 176.300 0.001 0.000 0.984 9 D CA 0.911 54.914 54.000 0.005 0.000 0.834 9 D CB -0.224 40.577 40.800 0.003 0.000 0.955 9 D HN 0.254 nan 8.370 nan 0.000 0.465 10 R N 0.295 120.792 120.500 -0.005 0.000 2.096 10 R HA -0.109 4.227 4.340 -0.007 0.000 0.240 10 R C 2.478 178.774 176.300 -0.006 0.000 1.139 10 R CA 0.954 57.047 56.100 -0.011 0.000 0.952 10 R CB -0.258 30.033 30.300 -0.014 0.000 0.854 10 R HN 0.172 nan 8.270 nan 0.000 0.436 11 I N 0.373 120.943 120.570 0.001 0.000 2.179 11 I HA -0.314 3.851 4.170 -0.007 0.000 0.242 11 I C 2.036 178.160 176.117 0.013 0.000 1.088 11 I CA 1.231 62.535 61.300 0.006 0.000 1.357 11 I CB -0.246 37.759 38.000 0.007 0.000 1.051 11 I HN 0.181 nan 8.210 nan 0.000 0.409 12 L N 0.272 121.505 121.223 0.015 0.000 2.012 12 L HA -0.207 4.128 4.340 -0.007 0.000 0.210 12 L C 2.698 179.586 176.870 0.030 0.000 1.073 12 L CA 1.624 56.480 54.840 0.026 0.000 0.748 12 L CB -0.994 41.082 42.059 0.029 0.000 0.891 12 L HN 0.289 nan 8.230 nan 0.000 0.431 13 V N -1.498 118.427 119.914 0.019 0.000 2.548 13 V HA -0.180 3.936 4.120 -0.007 0.000 0.249 13 V C 2.648 178.750 176.094 0.013 0.000 1.055 13 V CA 1.581 63.890 62.300 0.014 0.000 1.065 13 V CB -0.814 31.006 31.823 -0.005 0.000 0.681 13 V HN 0.523 nan 8.190 nan 0.000 0.462 14 R N 0.145 120.650 120.500 0.008 0.000 2.081 14 R HA -0.145 4.190 4.340 -0.007 0.000 0.235 14 R C 2.202 178.517 176.300 0.025 0.000 1.131 14 R CA 1.895 58.002 56.100 0.011 0.000 0.960 14 R CB -0.451 29.851 30.300 0.004 0.000 0.856 14 R HN 0.538 nan 8.270 nan 0.000 0.436 15 E N 1.136 121.352 120.200 0.028 0.000 2.051 15 E HA -0.154 4.192 4.350 -0.007 0.000 0.192 15 E C 2.180 178.810 176.600 0.049 0.000 0.991 15 E CA 1.141 57.562 56.400 0.035 0.000 0.799 15 E CB -0.221 29.499 29.700 0.033 0.000 0.748 15 E HN 0.433 nan 8.360 nan 0.000 0.449 16 L N 0.366 121.627 121.223 0.063 0.000 2.217 16 L HA -0.088 4.247 4.340 -0.007 0.000 0.211 16 L C 2.450 179.369 176.870 0.082 0.000 1.107 16 L CA 0.747 55.648 54.840 0.101 0.000 0.783 16 L CB -0.384 41.761 42.059 0.143 0.000 0.919 16 L HN 0.050 nan 8.230 nan 0.000 0.442 17 A N 0.129 122.978 122.820 0.048 0.000 1.877 17 A HA -0.156 4.160 4.320 -0.007 0.000 0.216 17 A C 2.511 180.124 177.584 0.048 0.000 1.186 17 A CA 1.747 53.807 52.037 0.038 0.000 0.620 17 A CB -0.610 18.407 19.000 0.028 0.000 0.822 17 A HN 0.382 nan 8.150 nan 0.000 0.443 18 A N -1.360 121.487 122.820 0.046 0.000 1.897 18 A HA 0.070 4.386 4.320 -0.007 0.000 0.215 18 A C 0.870 178.482 177.584 0.047 0.000 1.181 18 A CA 1.562 53.624 52.037 0.042 0.000 0.620 18 A CB -0.089 18.931 19.000 0.035 0.000 0.821 18 A HN 0.405 nan 8.150 nan 0.000 0.443 19 D N -1.870 118.562 120.400 0.053 0.000 2.473 19 D HA 0.469 5.105 4.640 -0.007 0.000 0.253 19 D C 0.453 176.801 176.300 0.079 0.000 1.233 19 D CA 0.218 54.251 54.000 0.055 0.000 0.908 19 D CB 1.152 41.975 40.800 0.039 0.000 1.170 19 D HN 0.028 nan 8.370 nan 0.000 0.558 20 G N 2.484 111.346 108.800 0.103 0.000 3.088 20 G HA2 -0.010 3.945 3.960 -0.007 0.000 0.217 20 G HA3 -0.010 3.945 3.960 -0.007 0.000 0.217 20 G C 1.101 176.061 174.900 0.100 0.000 1.159 20 G CA -0.126 45.086 45.100 0.186 0.000 0.760 20 G HN 0.372 nan 8.290 nan 0.000 0.550 21 R N -0.062 120.463 120.500 0.042 0.000 2.437 21 R HA 0.366 4.702 4.340 -0.007 0.000 0.257 21 R C 1.137 177.429 176.300 -0.013 0.000 0.927 21 R CA 0.045 56.137 56.100 -0.012 0.000 1.078 21 R CB 0.533 30.830 30.300 -0.004 0.000 1.161 21 R HN 0.242 nan 8.270 nan 0.000 0.529 22 A N 2.003 124.830 122.820 0.011 0.000 2.616 22 A HA -0.108 4.208 4.320 -0.007 0.000 0.242 22 A C 0.525 178.103 177.584 -0.010 0.000 0.987 22 A CA 0.831 52.874 52.037 0.010 0.000 0.800 22 A CB -0.121 nan 19.000 nan 0.000 0.883 22 A HN 0.336 nan 8.150 nan 0.000 0.496 23 T N 1.404 115.952 114.554 -0.010 0.000 2.934 23 T HA 0.492 4.838 4.350 -0.007 0.000 0.283 23 T C 1.113 175.806 174.700 -0.012 0.000 1.005 23 T CA -0.884 61.205 62.100 -0.018 0.000 1.041 23 T CB 0.866 69.723 68.868 -0.018 0.000 1.042 23 T HN 0.312 nan 8.240 nan 0.000 0.505 24 L N 1.906 123.119 121.223 -0.017 0.000 2.079 24 L HA -0.098 4.237 4.340 -0.007 0.000 0.210 24 L C 2.986 179.853 176.870 -0.004 0.000 1.081 24 L CA 2.196 57.030 54.840 -0.010 0.000 0.752 24 L CB -1.620 40.431 42.059 -0.013 0.000 0.896 24 L HN 1.019 nan 8.230 nan 0.000 0.433 25 S N -1.189 114.507 115.700 -0.006 0.000 2.356 25 S HA -0.196 4.270 4.470 -0.007 0.000 0.223 25 S C 1.845 176.445 174.600 -0.000 0.000 1.032 25 S CA 1.118 59.316 58.200 -0.003 0.000 1.005 25 S CB -0.370 62.827 63.200 -0.004 0.000 0.867 25 S HN 0.444 nan 8.310 nan 0.000 0.449 26 E N 1.579 121.779 120.200 0.000 0.000 2.085 26 E HA -0.099 4.246 4.350 -0.007 0.000 0.194 26 E C 2.224 178.828 176.600 0.006 0.000 0.994 26 E CA 1.352 57.754 56.400 0.003 0.000 0.801 26 E CB -0.590 29.112 29.700 0.004 0.000 0.743 26 E HN 0.589 nan 8.360 nan 0.000 0.453 27 L N 0.462 121.690 121.223 0.007 0.000 1.989 27 L HA -0.210 4.126 4.340 -0.007 0.000 0.211 27 L C 2.681 179.557 176.870 0.009 0.000 1.071 27 L CA 1.298 56.145 54.840 0.011 0.000 0.749 27 L CB -0.728 41.339 42.059 0.014 0.000 0.890 27 L HN 0.076 nan 8.230 nan 0.000 0.431 28 A N 0.097 122.921 122.820 0.007 0.000 1.873 28 A HA -0.314 4.002 4.320 -0.007 0.000 0.218 28 A C 2.457 180.044 177.584 0.005 0.000 1.193 28 A CA 2.877 54.917 52.037 0.005 0.000 0.629 28 A CB -1.205 17.797 19.000 0.003 0.000 0.826 28 A HN 0.530 nan 8.150 nan 0.000 0.447 29 T N -2.181 112.375 114.554 0.004 0.000 2.951 29 T HA -0.101 4.245 4.350 -0.007 0.000 0.268 29 T C 1.950 176.654 174.700 0.005 0.000 1.073 29 T CA 1.366 63.468 62.100 0.004 0.000 1.134 29 T CB -0.333 68.537 68.868 0.003 0.000 0.884 29 T HN 0.518 nan 8.240 nan 0.000 0.479 30 R N 0.590 121.094 120.500 0.007 0.000 2.075 30 R HA 0.181 4.517 4.340 -0.007 0.000 0.232 30 R C 2.612 178.917 176.300 0.008 0.000 1.126 30 R CA 1.326 57.430 56.100 0.008 0.000 0.963 30 R CB -0.436 29.869 30.300 0.010 0.000 0.858 30 R HN 0.504 nan 8.270 nan 0.000 0.435 31 A N 0.183 123.008 122.820 0.008 0.000 2.251 31 A HA 0.199 4.515 4.320 -0.007 0.000 0.209 31 A C 1.030 178.617 177.584 0.006 0.000 1.187 31 A CA 0.537 52.579 52.037 0.008 0.000 0.823 31 A CB -0.155 18.851 19.000 0.009 0.000 0.846 31 A HN 0.426 nan 8.150 nan 0.000 0.486 32 G N -0.381 108.422 108.800 0.005 0.000 2.371 32 G HA2 -0.208 3.747 3.960 -0.007 0.000 0.299 32 G HA3 -0.208 3.747 3.960 -0.007 0.000 0.299 32 G C -0.147 174.755 174.900 0.004 0.000 1.014 32 G CA 0.943 46.046 45.100 0.004 0.000 1.097 32 G HN 0.544 nan 8.290 nan 0.000 0.512 33 L N -0.721 120.505 121.223 0.005 0.000 2.277 33 L HA 0.755 5.091 4.340 -0.007 0.000 0.254 33 L C 0.893 177.766 176.870 0.004 0.000 1.044 33 L CA -0.908 53.934 54.840 0.004 0.000 0.842 33 L CB 1.778 43.841 42.059 0.006 0.000 1.422 33 L HN 0.262 nan 8.230 nan 0.000 0.422 34 S N -1.003 114.699 115.700 0.003 0.000 2.617 34 S HA 0.247 4.713 4.470 -0.007 0.000 0.269 34 S C 0.955 175.557 174.600 0.003 0.000 1.292 34 S CA -0.882 57.320 58.200 0.002 0.000 1.010 34 S CB 1.594 64.795 63.200 0.002 0.000 0.944 34 S HN 0.333 nan 8.310 nan 0.000 0.536 35 V N 1.692 121.607 119.914 0.001 0.000 2.490 35 V HA -0.164 3.952 4.120 -0.007 0.000 0.250 35 V C 2.486 178.581 176.094 0.001 0.000 1.061 35 V CA 2.258 64.558 62.300 0.000 0.000 1.064 35 V CB -1.210 30.612 31.823 -0.002 0.000 0.670 35 V HN 0.958 nan 8.190 nan 0.000 0.461 36 S N 0.213 115.914 115.700 0.001 0.000 2.383 36 S HA -0.098 4.368 4.470 -0.007 0.000 0.227 36 S C 2.249 176.852 174.600 0.004 0.000 1.026 36 S CA 1.176 59.377 58.200 0.002 0.000 0.981 36 S CB -0.398 62.803 63.200 0.002 0.000 0.818 36 S HN 0.655 nan 8.310 nan 0.000 0.472 37 A N 1.224 124.047 122.820 0.004 0.000 1.883 37 A HA -0.071 4.245 4.320 -0.007 0.000 0.217 37 A C 2.353 179.942 177.584 0.008 0.000 1.186 37 A CA 1.600 53.641 52.037 0.006 0.000 0.624 37 A CB -0.947 18.056 19.000 0.005 0.000 0.822 37 A HN 0.341 nan 8.150 nan 0.000 0.444 38 V N -0.208 119.711 119.914 0.008 0.000 2.307 38 V HA -0.294 3.822 4.120 -0.007 0.000 0.245 38 V C 2.756 178.858 176.094 0.013 0.000 1.045 38 V CA 2.347 64.654 62.300 0.011 0.000 1.024 38 V CB -0.688 31.140 31.823 0.009 0.000 0.651 38 V HN 0.813 nan 8.190 nan 0.000 0.449 39 Q N -0.025 119.780 119.800 0.008 0.000 2.112 39 Q HA -0.256 4.080 4.340 -0.007 0.000 0.206 39 Q C 2.356 178.364 176.000 0.014 0.000 0.987 39 Q CA 2.530 58.338 55.803 0.009 0.000 0.858 39 Q CB -0.254 28.486 28.738 0.003 0.000 0.905 39 Q HN 0.692 nan 8.270 nan 0.000 0.420 40 S N -0.535 115.173 115.700 0.012 0.000 2.388 40 S HA -0.068 4.398 4.470 -0.007 0.000 0.223 40 S C 1.877 176.487 174.600 0.017 0.000 1.034 40 S CA 0.201 58.409 58.200 0.014 0.000 0.963 40 S CB -0.206 63.000 63.200 0.010 0.000 0.827 40 S HN 0.350 nan 8.310 nan 0.000 0.481 41 R N 0.983 121.493 120.500 0.016 0.000 2.162 41 R HA -0.116 4.219 4.340 -0.007 0.000 0.245 41 R C 2.330 178.647 176.300 0.028 0.000 1.129 41 R CA 1.735 57.847 56.100 0.019 0.000 0.940 41 R CB -1.758 28.552 30.300 0.018 0.000 0.875 41 R HN 0.456 nan 8.270 nan 0.000 0.437 42 V N 0.996 120.932 119.914 0.036 0.000 2.255 42 V HA -0.272 3.843 4.120 -0.007 0.000 0.247 42 V C 2.545 178.677 176.094 0.063 0.000 1.051 42 V CA 2.067 64.401 62.300 0.058 0.000 1.018 42 V CB -0.463 31.402 31.823 0.069 0.000 0.641 42 V HN 0.330 nan 8.190 nan 0.000 0.445 43 R N -0.795 119.735 120.500 0.049 0.000 2.152 43 R HA -0.122 4.214 4.340 -0.007 0.000 0.232 43 R C 2.535 178.856 176.300 0.036 0.000 1.117 43 R CA 1.169 57.297 56.100 0.046 0.000 0.981 43 R CB -0.308 30.011 30.300 0.032 0.000 0.870 43 R HN 0.372 nan 8.270 nan 0.000 0.451 44 R N 0.266 120.783 120.500 0.028 0.000 2.062 44 R HA -0.076 4.260 4.340 -0.007 0.000 0.229 44 R C 1.830 178.142 176.300 0.019 0.000 1.128 44 R CA 0.965 57.077 56.100 0.021 0.000 0.960 44 R CB -0.236 30.073 30.300 0.016 0.000 0.855 44 R HN 0.108 nan 8.270 nan 0.000 0.432 45 L N 1.902 123.138 121.223 0.022 0.000 2.034 45 L HA -0.251 4.085 4.340 -0.007 0.000 0.217 45 L C 2.079 178.958 176.870 0.015 0.000 1.077 45 L CA 1.894 56.744 54.840 0.017 0.000 0.769 45 L CB -0.888 41.188 42.059 0.027 0.000 0.890 45 L HN 0.269 nan 8.230 nan 0.000 0.435 46 E N -1.503 118.717 120.200 0.033 0.000 2.150 46 E HA -0.154 4.192 4.350 -0.007 0.000 0.193 46 E C 2.150 178.763 176.600 0.021 0.000 0.985 46 E CA 1.344 57.764 56.400 0.034 0.000 0.814 46 E CB 0.027 29.774 29.700 0.078 0.000 0.752 46 E HN 0.646 nan 8.360 nan 0.000 0.466 47 S N 0.199 115.911 115.700 0.021 0.000 2.475 47 S HA 0.060 4.526 4.470 -0.007 0.000 0.224 47 S C 1.049 175.654 174.600 0.009 0.000 1.042 47 S CA -0.462 57.748 58.200 0.016 0.000 0.935 47 S CB 0.042 63.253 63.200 0.018 0.000 0.801 47 S HN -0.002 nan 8.310 nan 0.000 0.509 48 R N 0.895 121.399 120.500 0.007 0.000 2.863 48 R HA 0.333 4.669 4.340 -0.007 0.000 0.273 48 R C 0.801 177.100 176.300 -0.001 0.000 1.057 48 R CA 0.452 56.554 56.100 0.003 0.000 1.191 48 R CB -0.373 29.929 30.300 0.002 0.000 1.104 48 R HN 0.347 nan 8.270 nan 0.000 0.519 49 G N 0.160 108.958 108.800 -0.005 0.000 4.084 49 G HA2 0.282 4.238 3.960 -0.007 0.000 0.293 49 G HA3 0.282 4.238 3.960 -0.007 0.000 0.293 49 G C 0.790 175.678 174.900 -0.019 0.000 1.303 49 G CA -0.497 44.596 45.100 -0.011 0.000 1.289 49 G HN 0.305 nan 8.290 nan 0.000 0.609 50 V N -0.153 119.749 119.914 -0.019 0.000 2.453 50 V HA -0.022 4.094 4.120 -0.007 0.000 0.247 50 V C 1.166 177.231 176.094 -0.048 0.000 1.048 50 V CA 0.988 63.273 62.300 -0.025 0.000 1.049 50 V CB 0.065 31.878 31.823 -0.017 0.000 0.672 50 V HN 0.193 nan 8.190 nan 0.000 0.457 51 V N 1.212 121.088 119.914 -0.064 0.000 2.409 51 V HA 0.252 4.368 4.120 -0.007 0.000 0.291 51 V C 0.612 176.619 176.094 -0.146 0.000 1.020 51 V CA -0.369 61.847 62.300 -0.140 0.000 0.848 51 V CB 1.643 33.360 31.823 -0.176 0.000 0.990 51 V HN 0.446 nan 8.190 nan 0.000 0.430 52 Q N 3.593 123.295 119.800 -0.162 0.000 2.384 52 Q HA 0.432 4.768 4.340 -0.007 0.000 0.207 52 Q C 0.830 176.753 176.000 -0.128 0.000 0.904 52 Q CA 0.604 56.342 55.803 -0.110 0.000 0.933 52 Q CB 1.416 30.112 28.738 -0.071 0.000 1.077 52 Q HN 0.889 nan 8.270 nan 0.000 0.522 53 G N -0.011 108.631 108.800 -0.264 0.000 2.327 53 G HA2 0.310 4.266 3.960 -0.007 0.000 0.291 53 G HA3 0.310 4.266 3.960 -0.007 0.000 0.291 53 G C -2.171 172.455 174.900 -0.457 0.000 1.290 53 G CA -0.947 44.028 45.100 -0.208 0.000 0.857 53 G HN 0.055 nan 8.290 nan 0.000 0.520 54 Y N -0.078 120.229 120.300 0.011 0.000 2.462 54 Y HA 0.782 5.328 4.550 -0.006 0.000 0.346 54 Y C 0.655 176.563 175.900 0.013 0.000 0.976 54 Y CA 0.199 58.306 58.100 0.012 0.000 1.044 54 Y CB 2.420 40.886 38.460 0.011 0.000 1.230 54 Y HN 1.175 nan 8.280 nan 0.000 0.455 55 S N 1.114 116.899 115.700 0.142 0.000 2.540 55 S HA 0.823 5.289 4.470 -0.007 0.000 0.275 55 S C -0.838 173.809 174.600 0.080 0.000 1.123 55 S CA -0.791 57.462 58.200 0.089 0.000 0.907 55 S CB 0.963 64.193 63.200 0.050 0.000 1.081 55 S HN 0.880 nan 8.310 nan 0.000 0.476 56 A N 1.031 123.889 122.820 0.062 0.000 2.401 56 A HA 0.699 5.015 4.320 -0.007 0.000 0.259 56 A C 0.749 178.360 177.584 0.044 0.000 1.103 56 A CA 0.109 52.176 52.037 0.049 0.000 0.789 56 A CB -0.261 18.762 19.000 0.038 0.000 1.035 56 A HN 1.822 nan 8.150 nan 0.000 0.491 57 R N 2.866 123.391 120.500 0.043 0.000 2.408 57 R HA 0.505 4.841 4.340 -0.007 0.000 0.308 57 R C -0.433 175.888 176.300 0.034 0.000 1.210 57 R CA -0.287 55.837 56.100 0.040 0.000 1.115 57 R CB -0.815 29.511 30.300 0.045 0.000 1.127 57 R HN 0.683 nan 8.270 nan 0.000 0.523 58 I N 1.701 122.291 120.570 0.032 0.000 2.588 58 I HA 0.008 4.174 4.170 -0.007 0.000 0.283 58 I C 0.742 176.876 176.117 0.028 0.000 1.119 58 I CA -0.139 61.178 61.300 0.028 0.000 1.419 58 I CB 1.265 39.283 38.000 0.031 0.000 1.394 58 I HN 0.634 nan 8.210 nan 0.000 0.562 59 N N 8.695 127.406 118.700 0.020 0.000 2.416 59 N HA 0.149 4.885 4.740 -0.007 0.000 0.265 59 N C -1.872 173.649 175.510 0.019 0.000 1.195 59 N CA -1.695 51.364 53.050 0.014 0.000 0.943 59 N CB 0.897 39.387 38.487 0.005 0.000 1.115 59 N HN 0.238 nan 8.380 nan 0.000 0.481 60 P HA -0.046 nan 4.420 nan 0.000 0.220 60 P C 0.498 177.826 177.300 0.046 0.000 1.152 60 P CA 1.089 64.234 63.100 0.075 0.000 0.812 60 P CB 0.420 32.167 31.700 0.078 0.000 0.792 61 E N 0.377 120.585 120.200 0.013 0.000 2.028 61 E HA -0.119 4.227 4.350 -0.007 0.000 0.191 61 E C 2.182 178.764 176.600 -0.029 0.000 0.988 61 E CA 1.185 57.581 56.400 -0.007 0.000 0.799 61 E CB -0.741 28.950 29.700 -0.015 0.000 0.755 61 E HN 0.115 nan 8.360 nan 0.000 0.447 62 A N 1.373 124.178 122.820 -0.025 0.000 2.042 62 A HA -0.173 4.143 4.320 -0.007 0.000 0.222 62 A C 2.324 179.874 177.584 -0.057 0.000 1.167 62 A CA 1.749 53.766 52.037 -0.034 0.000 0.649 62 A CB -0.667 18.320 19.000 -0.021 0.000 0.809 62 A HN 0.262 nan 8.150 nan 0.000 0.457 63 V N -4.822 115.041 119.914 -0.085 0.000 3.444 63 V HA 0.605 4.721 4.120 -0.007 0.000 0.308 63 V C 1.102 177.036 176.094 -0.266 0.000 1.371 63 V CA 0.819 63.031 62.300 -0.147 0.000 1.141 63 V CB -0.583 31.163 31.823 -0.129 0.000 1.037 63 V HN 1.478 nan 8.190 nan 0.000 0.433 64 G N 0.567 109.243 108.800 -0.207 0.000 2.213 64 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.226 64 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.226 64 G C 0.067 174.867 174.900 -0.168 0.000 0.992 64 G CA 0.168 45.144 45.100 -0.206 0.000 0.632 64 G HN 0.675 nan 8.290 nan 0.000 0.511 65 H N 1.357 120.412 119.070 -0.025 0.000 3.198 65 H HA 0.395 4.947 4.556 -0.006 0.000 0.255 65 H C 1.869 177.174 175.328 -0.038 0.000 1.729 65 H CA 0.034 56.062 56.048 -0.032 0.000 1.495 65 H CB -0.290 29.451 29.762 -0.035 0.000 1.807 65 H HN 0.337 nan 8.280 nan 0.000 0.554 66 L N 1.365 122.627 121.223 0.066 0.000 2.465 66 L HA -0.002 4.334 4.340 -0.007 0.000 0.224 66 L C 0.664 177.536 176.870 0.005 0.000 1.145 66 L CA 0.698 55.550 54.840 0.020 0.000 0.834 66 L CB 0.170 42.232 42.059 0.005 0.000 0.944 66 L HN 0.222 nan 8.230 nan 0.000 0.451 67 L N -1.157 120.071 121.223 0.009 0.000 2.409 67 L HA 0.499 4.835 4.340 -0.007 0.000 0.272 67 L C -0.629 176.209 176.870 -0.054 0.000 0.980 67 L CA 0.133 54.959 54.840 -0.023 0.000 0.826 67 L CB 2.037 44.086 42.059 -0.017 0.000 1.268 67 L HN -0.219 nan 8.230 nan 0.000 0.407 68 S N 2.443 118.091 115.700 -0.088 0.000 2.542 68 S HA 0.982 5.447 4.470 -0.007 0.000 0.293 68 S C -1.120 173.375 174.600 -0.175 0.000 1.089 68 S CA -0.337 57.775 58.200 -0.146 0.000 0.961 68 S CB 1.996 65.094 63.200 -0.170 0.000 1.062 68 S HN 0.805 nan 8.310 nan 0.000 0.483 69 A N 1.654 124.339 122.820 -0.224 0.000 2.594 69 A HA 0.780 5.096 4.320 -0.007 0.000 0.295 69 A C -1.744 175.690 177.584 -0.250 0.000 1.071 69 A CA -0.666 51.261 52.037 -0.183 0.000 0.685 69 A CB 0.737 19.698 19.000 -0.065 0.000 1.285 69 A HN 0.648 nan 8.150 nan 0.000 0.405 70 F N 0.948 120.906 119.950 0.013 0.000 2.404 70 F HA 0.488 5.012 4.527 -0.004 0.000 0.345 70 F C 0.618 176.433 175.800 0.024 0.000 1.110 70 F CA -0.240 57.776 58.000 0.026 0.000 1.130 70 F CB 2.001 41.016 39.000 0.024 0.000 1.129 70 F HN 0.443 nan 8.300 nan 0.000 0.500 71 V N 3.784 123.825 119.914 0.212 0.000 2.409 71 V HA 0.852 4.967 4.120 -0.007 0.000 0.291 71 V C -0.567 175.613 176.094 0.144 0.000 1.020 71 V CA -0.523 61.860 62.300 0.138 0.000 0.848 71 V CB 0.910 32.778 31.823 0.074 0.000 0.990 71 V HN 0.841 nan 8.190 nan 0.000 0.430 72 A N 7.925 130.814 122.820 0.115 0.000 2.309 72 A HA 0.852 5.167 4.320 -0.007 0.000 0.298 72 A C -0.135 177.506 177.584 0.095 0.000 1.165 72 A CA -0.511 51.587 52.037 0.101 0.000 0.821 72 A CB 0.449 19.485 19.000 0.061 0.000 1.102 72 A HN 1.709 nan 8.150 nan 0.000 0.500 73 I N -0.204 120.441 120.570 0.124 0.000 2.608 73 I HA 0.857 5.023 4.170 -0.007 0.000 0.295 73 I C -0.512 175.681 176.117 0.127 0.000 1.049 73 I CA -0.440 60.931 61.300 0.120 0.000 1.063 73 I CB 2.524 40.599 38.000 0.126 0.000 1.248 73 I HN 0.565 nan 8.210 nan 0.000 0.424 74 T N 3.344 117.953 114.554 0.091 0.000 2.921 74 T HA 0.562 4.907 4.350 -0.007 0.000 0.297 74 T C -2.909 171.833 174.700 0.070 0.000 1.013 74 T CA -1.846 60.298 62.100 0.073 0.000 0.990 74 T CB 1.961 70.848 68.868 0.033 0.000 1.023 74 T HN 0.497 nan 8.240 nan 0.000 0.447 75 P HA 0.053 nan 4.420 nan 0.000 0.259 75 P C 0.971 178.295 177.300 0.041 0.000 1.163 75 P CA 0.115 63.254 63.100 0.064 0.000 0.760 75 P CB 0.332 32.070 31.700 0.064 0.000 0.762 76 L N 2.204 123.448 121.223 0.035 0.000 2.217 76 L HA -0.039 4.296 4.340 -0.007 0.000 0.211 76 L C 0.663 177.546 176.870 0.022 0.000 1.107 76 L CA 1.392 56.247 54.840 0.026 0.000 0.783 76 L CB -0.257 41.816 42.059 0.023 0.000 0.919 76 L HN 0.531 nan 8.230 nan 0.000 0.442 77 D N -1.911 118.503 120.400 0.024 0.000 2.931 77 D HA 0.131 4.767 4.640 -0.007 0.000 0.215 77 D C -2.349 173.966 176.300 0.025 0.000 1.297 77 D CA -1.309 52.703 54.000 0.021 0.000 0.892 77 D CB 1.351 42.161 40.800 0.017 0.000 1.642 77 D HN -0.256 nan 8.370 nan 0.000 0.560 78 P HA 0.033 nan 4.420 nan 0.000 0.253 78 P C 0.595 177.908 177.300 0.023 0.000 1.281 78 P CA 0.038 63.153 63.100 0.026 0.000 0.792 78 P CB 0.154 31.864 31.700 0.016 0.000 1.193 79 S N -0.473 115.239 115.700 0.020 0.000 2.357 79 S HA -0.117 4.349 4.470 -0.007 0.000 0.221 79 S C 1.211 175.822 174.600 0.019 0.000 1.031 79 S CA 0.273 58.483 58.200 0.017 0.000 0.982 79 S CB -1.099 62.109 63.200 0.013 0.000 0.853 79 S HN 0.251 nan 8.310 nan 0.000 0.458 80 Q N 3.149 122.962 119.800 0.022 0.000 2.364 80 Q HA 0.411 4.746 4.340 -0.007 0.000 0.267 80 Q C -2.657 173.362 176.000 0.031 0.000 0.999 80 Q CA -2.352 53.465 55.803 0.023 0.000 0.886 80 Q CB -1.382 27.369 28.738 0.022 0.000 1.243 80 Q HN 0.151 nan 8.270 nan 0.000 0.415 81 P HA -0.061 nan 4.420 nan 0.000 0.271 81 P C -0.580 176.752 177.300 0.053 0.000 1.228 81 P CA 0.071 63.195 63.100 0.040 0.000 0.797 81 P CB 0.364 32.085 31.700 0.034 0.000 0.914 82 D N 0.345 120.792 120.400 0.078 0.000 2.359 82 D HA 0.051 4.687 4.640 -0.007 0.000 0.230 82 D C 0.724 177.062 176.300 0.063 0.000 1.118 82 D CA -0.086 53.978 54.000 0.106 0.000 0.844 82 D CB 0.151 41.083 40.800 0.220 0.000 1.059 82 D HN 0.146 nan 8.370 nan 0.000 0.493 83 D N 2.622 123.041 120.400 0.032 0.000 2.264 83 D HA -0.123 4.512 4.640 -0.007 0.000 0.208 83 D C 1.680 177.944 176.300 -0.060 0.000 0.966 83 D CA 0.439 54.438 54.000 -0.002 0.000 0.864 83 D CB 0.390 41.193 40.800 0.005 0.000 0.933 83 D HN 0.490 nan 8.370 nan 0.000 0.499 84 A N 2.007 124.761 122.820 -0.111 0.000 1.873 84 A HA -0.159 4.157 4.320 -0.007 0.000 0.218 84 A C -0.155 177.235 177.584 -0.324 0.000 1.193 84 A CA 1.476 53.369 52.037 -0.240 0.000 0.629 84 A CB -1.567 17.218 19.000 -0.358 0.000 0.826 84 A HN 0.182 nan 8.150 nan 0.000 0.447 85 P HA -0.148 nan 4.420 nan 0.000 0.214 85 P C 1.841 179.044 177.300 -0.162 0.000 1.163 85 P CA 2.077 64.996 63.100 -0.302 0.000 0.883 85 P CB -0.227 31.324 31.700 -0.248 0.000 0.788 86 A N 0.695 123.453 122.820 -0.103 0.000 1.859 86 A HA -0.290 4.026 4.320 -0.007 0.000 0.218 86 A C 2.123 179.694 177.584 -0.022 0.000 1.209 86 A CA 2.430 54.440 52.037 -0.045 0.000 0.639 86 A CB -1.447 17.541 19.000 -0.020 0.000 0.835 86 A HN 0.180 nan 8.150 nan 0.000 0.450 87 R N -0.495 119.990 120.500 -0.025 0.000 2.316 87 R HA 0.141 4.477 4.340 -0.007 0.000 0.202 87 R C 1.102 177.357 176.300 -0.074 0.000 1.029 87 R CA 0.898 57.014 56.100 0.027 0.000 1.018 87 R CB -0.348 29.965 30.300 0.021 0.000 0.888 87 R HN 0.509 nan 8.270 nan 0.000 0.471 88 L N -0.170 120.954 121.223 -0.165 0.000 2.693 88 L HA 0.143 4.478 4.340 -0.007 0.000 0.235 88 L C 1.888 178.595 176.870 -0.271 0.000 1.127 88 L CA 0.072 54.748 54.840 -0.273 0.000 0.914 88 L CB 0.094 42.027 42.059 -0.210 0.000 1.193 88 L HN 0.110 nan 8.230 nan 0.000 0.502 89 E N 0.601 120.703 120.200 -0.162 0.000 2.204 89 E HA -0.230 4.116 4.350 -0.007 0.000 0.195 89 E C 1.686 178.245 176.600 -0.069 0.000 0.990 89 E CA 1.104 57.446 56.400 -0.095 0.000 0.821 89 E CB 0.140 29.821 29.700 -0.031 0.000 0.750 89 E HN 0.638 nan 8.360 nan 0.000 0.477 90 H N -0.952 118.093 119.070 -0.041 0.000 2.526 90 H HA 0.156 4.708 4.556 -0.006 0.000 0.274 90 H C 0.297 175.607 175.328 -0.029 0.000 0.999 90 H CA -0.187 55.842 56.048 -0.031 0.000 1.157 90 H CB -0.056 29.690 29.762 -0.025 0.000 1.407 90 H HN 0.038 nan 8.280 nan 0.000 0.568 91 I N 2.832 123.175 120.570 -0.377 0.000 2.337 91 I HA 0.008 4.174 4.170 -0.007 0.000 0.291 91 I C 0.709 176.759 176.117 -0.111 0.000 1.046 91 I CA -0.039 61.137 61.300 -0.206 0.000 1.324 91 I CB 1.387 39.240 38.000 -0.244 0.000 1.409 91 I HN 0.274 nan 8.210 nan 0.000 0.494 92 E N 4.889 125.057 120.200 -0.053 0.000 2.299 92 E HA -0.117 4.228 4.350 -0.007 0.000 0.193 92 E C 1.096 177.656 176.600 -0.067 0.000 0.998 92 E CA 0.484 56.860 56.400 -0.039 0.000 0.851 92 E CB 0.220 29.918 29.700 -0.003 0.000 0.795 92 E HN 0.648 nan 8.360 nan 0.000 0.492 93 E N 1.643 121.794 120.200 -0.082 0.000 2.511 93 E HA -0.036 4.310 4.350 -0.007 0.000 0.196 93 E C 0.974 177.492 176.600 -0.137 0.000 1.066 93 E CA 0.145 56.467 56.400 -0.130 0.000 0.871 93 E CB -0.125 29.496 29.700 -0.131 0.000 0.863 93 E HN 0.083 nan 8.360 nan 0.000 0.520 94 V N 1.053 120.898 119.914 -0.116 0.000 2.385 94 V HA 0.120 4.236 4.120 -0.007 0.000 0.269 94 V C 0.935 176.967 176.094 -0.104 0.000 1.043 94 V CA -0.217 62.017 62.300 -0.110 0.000 0.906 94 V CB 1.275 33.033 31.823 -0.108 0.000 0.995 94 V HN 0.137 nan 8.190 nan 0.000 0.467 95 E N 4.340 124.480 120.200 -0.099 0.000 2.318 95 E HA 0.197 4.543 4.350 -0.007 0.000 0.193 95 E C 0.313 176.860 176.600 -0.090 0.000 0.998 95 E CA 0.396 56.745 56.400 -0.086 0.000 0.859 95 E CB 0.447 30.097 29.700 -0.082 0.000 0.812 95 E HN 0.801 nan 8.360 nan 0.000 0.492 96 S N -1.251 114.385 115.700 -0.107 0.000 2.547 96 S HA 0.411 4.877 4.470 -0.007 0.000 0.270 96 S C -1.841 172.607 174.600 -0.252 0.000 1.150 96 S CA -0.816 57.252 58.200 -0.220 0.000 0.850 96 S CB 1.921 65.026 63.200 -0.159 0.000 1.118 96 S HN 0.211 nan 8.310 nan 0.000 0.461 97 C N 3.170 122.181 119.300 -0.482 0.000 2.705 97 C HA 0.714 5.170 4.460 -0.007 0.000 0.369 97 C C -2.122 172.669 174.990 -0.332 0.000 1.069 97 C CA -0.450 58.410 59.018 -0.263 0.000 1.260 97 C CB -0.871 26.755 27.740 -0.190 0.000 1.764 97 C HN 0.862 nan 8.230 nan 0.000 0.469 98 Y N 3.703 124.087 120.300 0.140 0.000 2.446 98 Y HA 0.640 5.187 4.550 -0.007 0.000 0.345 98 Y C 0.754 176.801 175.900 0.245 0.000 0.984 98 Y CA -0.501 57.688 58.100 0.149 0.000 1.058 98 Y CB 1.930 40.444 38.460 0.091 0.000 1.220 98 Y HN 0.711 nan 8.280 nan 0.000 0.455 99 S N 1.033 116.942 115.700 0.347 0.000 2.646 99 S HA 0.813 5.279 4.470 -0.007 0.000 0.276 99 S C -0.821 173.789 174.600 0.016 0.000 1.222 99 S CA -0.680 57.550 58.200 0.049 0.000 1.014 99 S CB 1.909 65.047 63.200 -0.102 0.000 0.991 99 S HN 0.508 nan 8.310 nan 0.000 0.533 100 V N 0.387 120.245 119.914 -0.093 0.000 3.012 100 V HA 0.741 4.857 4.120 -0.007 0.000 0.307 100 V C -0.310 175.731 176.094 -0.088 0.000 1.166 100 V CA -0.633 61.629 62.300 -0.063 0.000 0.974 100 V CB 2.074 33.872 31.823 -0.042 0.000 1.040 100 V HN 1.344 nan 8.190 nan 0.000 0.428 101 A N 2.918 125.696 122.820 -0.069 0.000 2.302 101 A HA 0.971 5.286 4.320 -0.007 0.000 0.285 101 A C 0.693 178.240 177.584 -0.063 0.000 1.105 101 A CA 0.636 52.635 52.037 -0.065 0.000 0.816 101 A CB 0.797 19.766 19.000 -0.051 0.000 1.067 101 A HN 2.476 nan 8.150 nan 0.000 0.489 102 G N 0.285 109.051 108.800 -0.057 0.000 2.341 102 G HA2 -0.110 3.846 3.960 -0.007 0.000 0.196 102 G HA3 -0.110 3.846 3.960 -0.007 0.000 0.196 102 G C 0.541 175.413 174.900 -0.047 0.000 1.231 102 G CA 0.408 45.479 45.100 -0.048 0.000 1.155 102 G HN 0.816 nan 8.290 nan 0.000 0.529 103 E N 0.294 120.471 120.200 -0.039 0.000 2.112 103 E HA 0.168 4.513 4.350 -0.007 0.000 0.190 103 E C 1.079 177.659 176.600 -0.033 0.000 0.979 103 E CA 1.289 57.671 56.400 -0.031 0.000 0.814 103 E CB 0.067 29.754 29.700 -0.022 0.000 0.762 103 E HN 0.518 nan 8.360 nan 0.000 0.460 104 E N -1.017 119.162 120.200 -0.035 0.000 2.292 104 E HA 0.201 4.547 4.350 -0.007 0.000 0.258 104 E C 0.414 176.967 176.600 -0.078 0.000 1.115 104 E CA -0.046 56.336 56.400 -0.030 0.000 0.929 104 E CB 1.572 31.270 29.700 -0.004 0.000 1.161 104 E HN -0.072 nan 8.360 nan 0.000 0.453 105 S N -0.869 114.771 115.700 -0.101 0.000 2.599 105 S HA 0.171 4.637 4.470 -0.007 0.000 0.236 105 S C -0.535 173.740 174.600 -0.543 0.000 1.077 105 S CA 0.100 58.095 58.200 -0.342 0.000 0.906 105 S CB 0.252 63.203 63.200 -0.416 0.000 0.804 105 S HN 0.352 nan 8.310 nan 0.000 0.497 106 Y N 0.205 120.528 120.300 0.039 0.000 2.576 106 Y HA 0.687 5.233 4.550 -0.006 0.000 0.346 106 Y C -0.547 175.401 175.900 0.081 0.000 1.018 106 Y CA -1.118 57.021 58.100 0.065 0.000 1.050 106 Y CB 1.384 39.877 38.460 0.054 0.000 1.280 106 Y HN -0.219 nan 8.280 nan 0.000 0.474 107 V N 3.965 124.069 119.914 0.317 0.000 2.487 107 V HA 0.471 4.587 4.120 -0.007 0.000 0.298 107 V C -0.647 175.654 176.094 0.345 0.000 1.028 107 V CA -0.816 61.644 62.300 0.266 0.000 0.860 107 V CB 1.465 33.394 31.823 0.177 0.000 0.991 107 V HN 0.524 nan 8.190 nan 0.000 0.427 108 L N 5.268 126.645 121.223 0.256 0.000 2.331 108 L HA 0.682 5.018 4.340 -0.007 0.000 0.275 108 L C -0.531 176.487 176.870 0.248 0.000 1.022 108 L CA -0.737 54.219 54.840 0.195 0.000 0.812 108 L CB 1.648 43.750 42.059 0.071 0.000 1.257 108 L HN 0.471 nan 8.230 nan 0.000 0.435 109 L N 2.461 123.793 121.223 0.183 0.000 2.317 109 L HA 0.768 5.104 4.340 -0.007 0.000 0.281 109 L C -0.892 175.938 176.870 -0.068 0.000 1.024 109 L CA -0.238 54.615 54.840 0.022 0.000 0.810 109 L CB 1.813 43.876 42.059 0.007 0.000 1.240 109 L HN 0.382 nan 8.230 nan 0.000 0.427 110 V N 5.152 124.986 119.914 -0.133 0.000 2.841 110 V HA 0.684 4.800 4.120 -0.007 0.000 0.310 110 V C -0.864 175.126 176.094 -0.175 0.000 1.090 110 V CA -0.652 61.570 62.300 -0.130 0.000 0.930 110 V CB 2.340 34.111 31.823 -0.087 0.000 1.014 110 V HN 0.791 nan 8.190 nan 0.000 0.425 111 R N 3.174 123.541 120.500 -0.221 0.000 2.538 111 R HA 0.825 5.160 4.340 -0.007 0.000 0.292 111 R C -1.686 174.419 176.300 -0.326 0.000 1.008 111 R CA -0.519 55.406 56.100 -0.292 0.000 0.896 111 R CB 2.381 32.422 30.300 -0.431 0.000 1.187 111 R HN 0.445 nan 8.270 nan 0.000 0.440 112 V N 0.706 120.543 119.914 -0.129 0.000 3.181 112 V HA 0.456 4.572 4.120 -0.007 0.000 0.308 112 V C 0.217 176.374 176.094 0.105 0.000 1.214 112 V CA -0.216 62.081 62.300 -0.005 0.000 1.053 112 V CB 2.235 34.040 31.823 -0.029 0.000 1.069 112 V HN 0.906 nan 8.190 nan 0.000 0.441 113 A N 1.353 124.236 122.820 0.105 0.000 1.975 113 A HA 0.464 4.780 4.320 -0.007 0.000 0.215 113 A C 0.780 178.385 177.584 0.035 0.000 1.170 113 A CA 1.256 53.340 52.037 0.078 0.000 0.656 113 A CB -0.129 18.901 19.000 0.050 0.000 0.821 113 A HN 1.439 nan 8.150 nan 0.000 0.449 114 S N -4.285 111.429 115.700 0.022 0.000 2.661 114 S HA 0.608 5.074 4.470 -0.007 0.000 0.268 114 S C 0.800 175.403 174.600 0.004 0.000 1.162 114 S CA 0.017 58.223 58.200 0.009 0.000 0.817 114 S CB 0.728 63.932 63.200 0.007 0.000 1.141 114 S HN 1.023 nan 8.310 nan 0.000 0.477 115 A N 1.115 123.936 122.820 0.001 0.000 1.877 115 A HA -0.021 4.294 4.320 -0.007 0.000 0.216 115 A C 2.165 179.750 177.584 0.001 0.000 1.186 115 A CA 1.254 53.291 52.037 0.000 0.000 0.620 115 A CB -0.851 18.149 19.000 0.001 0.000 0.822 115 A HN 0.657 nan 8.150 nan 0.000 0.443 116 R N -0.195 120.307 120.500 0.003 0.000 2.105 116 R HA -0.084 4.252 4.340 -0.007 0.000 0.239 116 R C 2.325 178.627 176.300 0.004 0.000 1.135 116 R CA 1.455 57.557 56.100 0.003 0.000 0.967 116 R CB -1.298 29.004 30.300 0.003 0.000 0.861 116 R HN 0.547 nan 8.270 nan 0.000 0.442 117 A N 0.995 123.818 122.820 0.005 0.000 1.930 117 A HA -0.100 4.215 4.320 -0.007 0.000 0.217 117 A C 2.208 179.792 177.584 -0.000 0.000 1.175 117 A CA 0.812 52.852 52.037 0.006 0.000 0.627 117 A CB -0.445 18.564 19.000 0.015 0.000 0.815 117 A HN 0.197 nan 8.150 nan 0.000 0.443 118 L N 0.706 121.927 121.223 -0.003 0.000 2.042 118 L HA -0.221 4.114 4.340 -0.007 0.000 0.210 118 L C 2.445 179.312 176.870 -0.005 0.000 1.076 118 L CA 2.784 57.619 54.840 -0.009 0.000 0.749 118 L CB -0.575 41.478 42.059 -0.010 0.000 0.893 118 L HN 0.690 nan 8.230 nan 0.000 0.432 119 E N -1.343 118.857 120.200 -0.001 0.000 2.204 119 E HA -0.279 4.066 4.350 -0.007 0.000 0.194 119 E C 1.745 178.346 176.600 0.001 0.000 0.989 119 E CA 1.507 57.907 56.400 0.001 0.000 0.824 119 E CB -0.329 29.373 29.700 0.003 0.000 0.756 119 E HN 0.686 nan 8.360 nan 0.000 0.477 120 D N -0.239 120.162 120.400 0.000 0.000 2.137 120 D HA -0.126 4.510 4.640 -0.007 0.000 0.202 120 D C 1.973 178.272 176.300 -0.002 0.000 0.970 120 D CA 0.761 54.761 54.000 0.001 0.000 0.837 120 D CB 0.017 40.819 40.800 0.003 0.000 0.981 120 D HN 0.243 nan 8.370 nan 0.000 0.475 121 L N 0.266 121.485 121.223 -0.007 0.000 2.083 121 L HA -0.040 4.295 4.340 -0.007 0.000 0.209 121 L C 1.862 178.724 176.870 -0.015 0.000 1.083 121 L CA 1.404 56.235 54.840 -0.016 0.000 0.752 121 L CB -0.293 41.751 42.059 -0.025 0.000 0.899 121 L HN 0.188 nan 8.230 nan 0.000 0.433 122 L N -1.306 119.912 121.223 -0.008 0.000 2.056 122 L HA -0.202 4.134 4.340 -0.007 0.000 0.207 122 L C 2.603 179.472 176.870 -0.001 0.000 1.078 122 L CA 1.193 56.031 54.840 -0.003 0.000 0.749 122 L CB -0.604 41.457 42.059 0.003 0.000 0.901 122 L HN 0.325 nan 8.230 nan 0.000 0.433 123 Q N 0.026 119.827 119.800 0.000 0.000 2.077 123 Q HA -0.252 4.083 4.340 -0.007 0.000 0.206 123 Q C 2.364 178.365 176.000 0.001 0.000 0.989 123 Q CA 1.890 57.695 55.803 0.003 0.000 0.853 123 Q CB -0.153 28.587 28.738 0.004 0.000 0.907 123 Q HN 0.467 nan 8.270 nan 0.000 0.418 124 R N 0.087 120.585 120.500 -0.003 0.000 2.081 124 R HA -0.095 4.241 4.340 -0.007 0.000 0.235 124 R C 2.288 178.579 176.300 -0.014 0.000 1.131 124 R CA 1.273 57.371 56.100 -0.004 0.000 0.960 124 R CB -0.405 29.892 30.300 -0.006 0.000 0.856 124 R HN 0.287 nan 8.270 nan 0.000 0.436 125 I N 0.832 121.388 120.570 -0.023 0.000 2.179 125 I HA -0.277 3.889 4.170 -0.007 0.000 0.242 125 I C 2.516 178.625 176.117 -0.013 0.000 1.088 125 I CA 1.434 62.716 61.300 -0.030 0.000 1.357 125 I CB -0.321 37.662 38.000 -0.028 0.000 1.051 125 I HN 0.144 nan 8.210 nan 0.000 0.409 126 R N 0.008 120.508 120.500 -0.001 0.000 2.083 126 R HA -0.204 4.132 4.340 -0.007 0.000 0.237 126 R C 2.471 178.775 176.300 0.007 0.000 1.137 126 R CA 2.191 58.296 56.100 0.007 0.000 0.951 126 R CB -0.806 29.500 30.300 0.010 0.000 0.851 126 R HN 0.423 nan 8.270 nan 0.000 0.434 127 T N -0.836 113.722 114.554 0.007 0.000 2.851 127 T HA -0.133 4.213 4.350 -0.007 0.000 0.262 127 T C 2.087 176.795 174.700 0.013 0.000 1.043 127 T CA 1.866 63.973 62.100 0.011 0.000 1.140 127 T CB -0.287 68.589 68.868 0.013 0.000 0.872 127 T HN 0.375 nan 8.240 nan 0.000 0.446 128 T N -0.189 114.371 114.554 0.010 0.000 2.867 128 T HA 0.230 4.576 4.350 -0.007 0.000 0.268 128 T C 1.756 176.459 174.700 0.006 0.000 1.057 128 T CA 1.469 63.580 62.100 0.018 0.000 1.136 128 T CB -0.551 68.335 68.868 0.031 0.000 0.874 128 T HN 0.446 nan 8.240 nan 0.000 0.466 129 A N 0.400 123.214 122.820 -0.009 0.000 2.382 129 A HA 0.393 4.709 4.320 -0.007 0.000 0.228 129 A C 0.778 178.368 177.584 0.010 0.000 1.217 129 A CA 0.308 52.339 52.037 -0.010 0.000 0.923 129 A CB -0.370 18.605 19.000 -0.042 0.000 0.979 129 A HN 0.701 nan 8.150 nan 0.000 0.515 130 N N -0.426 118.282 118.700 0.013 0.000 2.643 130 N HA -0.142 4.594 4.740 -0.007 0.000 0.267 130 N C -1.281 174.246 175.510 0.028 0.000 1.158 130 N CA 0.631 53.692 53.050 0.020 0.000 0.684 130 N CB -0.858 37.641 38.487 0.020 0.000 0.879 130 N HN 0.281 nan 8.380 nan 0.000 0.553 131 V N 2.002 121.933 119.914 0.029 0.000 3.000 131 V HA 0.481 4.596 4.120 -0.007 0.000 0.300 131 V C -0.326 175.788 176.094 0.034 0.000 1.251 131 V CA -0.862 61.462 62.300 0.041 0.000 0.972 131 V CB 2.135 33.983 31.823 0.041 0.000 1.065 131 V HN 0.477 nan 8.190 nan 0.000 0.431 132 R N 1.906 122.427 120.500 0.036 0.000 2.553 132 R HA 0.869 5.205 4.340 -0.007 0.000 0.263 132 R C -0.456 175.866 176.300 0.037 0.000 1.066 132 R CA -0.510 55.608 56.100 0.030 0.000 1.135 132 R CB 1.010 31.324 30.300 0.025 0.000 1.148 132 R HN 0.697 nan 8.270 nan 0.000 0.558 133 T N -1.711 112.862 114.554 0.032 0.000 2.876 133 T HA 0.462 4.808 4.350 -0.007 0.000 0.289 133 T C -0.606 174.115 174.700 0.036 0.000 1.014 133 T CA -1.108 61.015 62.100 0.038 0.000 0.986 133 T CB 1.765 70.652 68.868 0.031 0.000 1.021 133 T HN 0.662 nan 8.240 nan 0.000 0.458 134 R N 1.776 122.302 120.500 0.043 0.000 2.393 134 R HA 0.617 4.953 4.340 -0.007 0.000 0.315 134 R C -0.988 175.345 176.300 0.054 0.000 0.952 134 R CA -0.453 55.671 56.100 0.040 0.000 0.842 134 R CB 1.381 31.701 30.300 0.033 0.000 1.163 134 R HN 0.752 nan 8.270 nan 0.000 0.450 135 S N 1.762 117.492 115.700 0.050 0.000 2.475 135 S HA 0.409 4.875 4.470 -0.007 0.000 0.298 135 S C -0.851 173.792 174.600 0.072 0.000 1.119 135 S CA -0.438 57.799 58.200 0.062 0.000 1.085 135 S CB 1.992 65.217 63.200 0.041 0.000 1.028 135 S HN 0.552 nan 8.310 nan 0.000 0.489 136 T N 3.841 118.462 114.554 0.111 0.000 2.892 136 T HA 0.364 4.709 4.350 -0.007 0.000 0.311 136 T C -0.015 174.755 174.700 0.117 0.000 1.033 136 T CA -0.481 61.694 62.100 0.125 0.000 0.991 136 T CB 0.210 69.182 68.868 0.174 0.000 0.981 136 T HN 0.411 nan 8.240 nan 0.000 0.457 137 I N 3.823 124.429 120.570 0.060 0.000 2.556 137 I HA 0.185 4.351 4.170 -0.007 0.000 0.284 137 I C 0.720 176.853 176.117 0.026 0.000 1.114 137 I CA -0.257 61.054 61.300 0.018 0.000 1.418 137 I CB 0.424 38.430 38.000 0.011 0.000 1.394 137 I HN 0.563 nan 8.210 nan 0.000 0.552 138 I N 6.822 127.373 120.570 -0.030 0.000 2.471 138 I HA -0.012 4.154 4.170 -0.007 0.000 0.286 138 I C 1.260 177.362 176.117 -0.025 0.000 1.079 138 I CA 0.065 61.349 61.300 -0.027 0.000 1.398 138 I CB 0.761 38.688 38.000 -0.122 0.000 1.403 138 I HN 0.519 nan 8.210 nan 0.000 0.530 139 L N 4.891 126.113 121.223 -0.002 0.000 2.354 139 L HA 0.191 4.526 4.340 -0.007 0.000 0.212 139 L C 0.353 177.181 176.870 -0.071 0.000 1.091 139 L CA 0.446 55.275 54.840 -0.018 0.000 0.828 139 L CB -0.148 41.919 42.059 0.014 0.000 0.973 139 L HN 0.670 nan 8.230 nan 0.000 0.461 140 N N -1.455 117.178 118.700 -0.112 0.000 2.635 140 N HA 0.116 4.852 4.740 -0.007 0.000 0.260 140 N C -1.231 174.080 175.510 -0.332 0.000 1.078 140 N CA -0.239 52.645 53.050 -0.277 0.000 1.012 140 N CB 1.545 39.775 38.487 -0.429 0.000 1.677 140 N HN -0.287 nan 8.380 nan 0.000 0.514 141 T N 4.096 118.459 114.554 -0.318 0.000 2.727 141 T HA 0.292 4.638 4.350 -0.007 0.000 0.298 141 T C 0.948 175.429 174.700 -0.364 0.000 0.942 141 T CA -0.127 61.834 62.100 -0.230 0.000 0.997 141 T CB -0.062 68.732 68.868 -0.124 0.000 0.917 141 T HN 0.395 nan 8.240 nan 0.000 0.487 142 F N 2.350 122.211 119.950 -0.148 0.000 2.259 142 F HA 0.146 4.668 4.527 -0.009 0.000 0.298 142 F C 0.504 176.316 175.800 0.021 0.000 1.088 142 F CA 0.277 58.202 58.000 -0.125 0.000 1.358 142 F CB -0.060 38.771 39.000 -0.282 0.000 1.040 142 F HN 0.668 nan 8.300 nan 0.000 0.505 143 Y N -3.476 116.929 120.300 0.174 0.000 2.721 143 Y HA 0.471 5.018 4.550 -0.005 0.000 0.357 143 Y C -0.669 175.290 175.900 0.098 0.000 1.183 143 Y CA -1.888 56.278 58.100 0.108 0.000 1.231 143 Y CB 0.148 38.671 38.460 0.106 0.000 1.390 143 Y HN -0.172 nan 8.280 nan 0.000 0.488 144 S N -0.953 114.907 115.700 0.267 0.000 2.672 144 S HA 0.414 4.879 4.470 -0.007 0.000 0.271 144 S C -1.161 173.535 174.600 0.160 0.000 1.171 144 S CA -0.633 57.678 58.200 0.185 0.000 0.817 144 S CB 1.642 64.908 63.200 0.110 0.000 1.150 144 S HN 1.050 nan 8.310 nan 0.000 0.478 145 D N 0.916 121.396 120.400 0.133 0.000 2.733 145 D HA -0.201 4.435 4.640 -0.007 0.000 0.228 145 D C 0.211 176.579 176.300 0.113 0.000 1.182 145 D CA 1.102 55.170 54.000 0.112 0.000 0.620 145 D CB -0.988 39.865 40.800 0.087 0.000 1.027 145 D HN 0.732 nan 8.370 nan 0.000 0.415 146 R N 0.555 121.138 120.500 0.137 0.000 2.893 146 R HA 0.170 4.506 4.340 -0.007 0.000 0.243 146 R C -0.125 176.237 176.300 0.104 0.000 1.481 146 R CA -0.323 55.842 56.100 0.108 0.000 1.250 146 R CB 0.282 30.637 30.300 0.092 0.000 1.213 146 R HN 0.125 nan 8.270 nan 0.000 0.609 147 Q N 2.554 122.411 119.800 0.095 0.000 2.311 147 Q HA -0.038 4.298 4.340 -0.007 0.000 0.272 147 Q C -0.708 175.371 176.000 0.132 0.000 1.012 147 Q CA 0.314 56.177 55.803 0.100 0.000 0.891 147 Q CB 0.632 29.408 28.738 0.064 0.000 1.201 147 Q HN 0.517 nan 8.270 nan 0.000 0.391 148 H N 2.656 121.740 119.070 0.024 0.000 2.551 148 H HA 0.404 4.956 4.556 -0.007 0.000 0.321 148 H C -1.483 173.853 175.328 0.013 0.000 1.028 148 H CA -0.847 55.211 56.048 0.017 0.000 1.215 148 H CB 0.304 30.077 29.762 0.017 0.000 1.414 148 H HN 0.450 nan 8.280 nan 0.000 0.480 149 I N 8.783 129.189 120.570 -0.273 0.000 2.330 149 I HA 0.295 4.461 4.170 -0.007 0.000 0.289 149 I C -1.857 174.000 176.117 -0.434 0.000 1.001 149 I CA -1.537 59.575 61.300 -0.314 0.000 1.193 149 I CB 1.174 39.102 38.000 -0.119 0.000 1.345 149 I HN 0.603 nan 8.210 nan 0.000 0.461 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 62.943 63.100 -0.261 0.000 0.800 150 P CB 0.000 31.587 31.700 -0.188 0.000 0.726