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_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 -0.003 0.000 1.274 4 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 4 A CB 0.000 19.000 19.000 0.000 0.000 0.831 5 L N 2.704 123.925 121.223 -0.005 0.000 2.504 5 L HA 0.354 4.690 4.340 -0.007 0.000 0.249 5 L C 0.242 177.108 176.870 -0.006 0.000 1.120 5 L CA -0.076 54.760 54.840 -0.007 0.000 0.997 5 L CB 0.545 42.597 42.059 -0.011 0.000 1.349 5 L HN 0.814 nan 8.230 nan 0.000 0.439 6 D N 1.018 121.416 120.400 -0.003 0.000 3.139 6 D HA -0.229 4.407 4.640 -0.007 0.000 0.212 6 D C 1.060 177.358 176.300 -0.003 0.000 1.084 6 D CA 1.013 55.012 54.000 -0.002 0.000 0.777 6 D CB 0.758 41.559 40.800 0.000 0.000 1.156 6 D HN 0.644 nan 8.370 nan 0.000 0.537 7 D N 4.044 124.442 120.400 -0.004 0.000 2.348 7 D HA -0.121 4.514 4.640 -0.007 0.000 0.248 7 D C 1.223 177.521 176.300 -0.003 0.000 1.142 7 D CA -0.199 53.798 54.000 -0.005 0.000 0.904 7 D CB 0.160 40.956 40.800 -0.006 0.000 0.901 7 D HN 0.362 nan 8.370 nan 0.000 0.523 8 I N 1.580 122.150 120.570 -0.000 0.000 2.429 8 I HA -0.142 4.024 4.170 -0.007 0.000 0.247 8 I C 1.761 177.880 176.117 0.003 0.000 1.099 8 I CA 0.582 61.883 61.300 0.002 0.000 1.422 8 I CB -0.747 37.255 38.000 0.003 0.000 1.112 8 I HN -0.091 nan 8.210 nan 0.000 0.430 9 D N 0.704 121.105 120.400 0.002 0.000 2.158 9 D HA -0.243 4.393 4.640 -0.007 0.000 0.197 9 D C 2.234 178.532 176.300 -0.003 0.000 0.995 9 D CA 1.169 55.171 54.000 0.003 0.000 0.846 9 D CB -0.210 40.590 40.800 0.001 0.000 0.941 9 D HN 0.252 nan 8.370 nan 0.000 0.456 10 R N 0.366 120.861 120.500 -0.008 0.000 2.073 10 R HA -0.090 4.246 4.340 -0.007 0.000 0.234 10 R C 2.372 178.664 176.300 -0.014 0.000 1.134 10 R CA 0.913 57.003 56.100 -0.017 0.000 0.952 10 R CB -0.216 30.071 30.300 -0.021 0.000 0.850 10 R HN 0.114 nan 8.270 nan 0.000 0.433 11 I N 1.061 121.627 120.570 -0.006 0.000 2.286 11 I HA -0.274 3.892 4.170 -0.007 0.000 0.248 11 I C 2.202 178.322 176.117 0.005 0.000 1.115 11 I CA 1.202 62.502 61.300 -0.001 0.000 1.392 11 I CB -0.501 37.500 38.000 0.003 0.000 1.065 11 I HN 0.341 nan 8.210 nan 0.000 0.418 12 L N 0.440 121.668 121.223 0.009 0.000 1.976 12 L HA -0.201 4.135 4.340 -0.007 0.000 0.209 12 L C 2.793 179.676 176.870 0.022 0.000 1.071 12 L CA 1.599 56.451 54.840 0.019 0.000 0.746 12 L CB -0.948 41.125 42.059 0.023 0.000 0.890 12 L HN 0.179 nan 8.230 nan 0.000 0.432 13 V N -1.611 118.309 119.914 0.011 0.000 2.380 13 V HA -0.283 3.833 4.120 -0.007 0.000 0.251 13 V C 2.499 178.594 176.094 0.002 0.000 1.063 13 V CA 1.697 63.999 62.300 0.004 0.000 1.055 13 V CB -0.950 30.865 31.823 -0.014 0.000 0.657 13 V HN 0.443 nan 8.190 nan 0.000 0.455 14 R N 0.018 120.516 120.500 -0.003 0.000 2.115 14 R HA -0.075 4.261 4.340 -0.007 0.000 0.230 14 R C 2.296 178.605 176.300 0.016 0.000 1.111 14 R CA 1.402 57.502 56.100 -0.000 0.000 0.976 14 R CB -0.523 29.774 30.300 -0.004 0.000 0.870 14 R HN 0.505 nan 8.270 nan 0.000 0.445 15 E N 1.243 121.456 120.200 0.021 0.000 2.077 15 E HA -0.101 4.244 4.350 -0.007 0.000 0.193 15 E C 2.095 178.722 176.600 0.046 0.000 0.989 15 E CA 1.002 57.420 56.400 0.030 0.000 0.800 15 E CB -0.124 29.593 29.700 0.028 0.000 0.746 15 E HN 0.338 nan 8.360 nan 0.000 0.452 16 L N -0.131 121.127 121.223 0.059 0.000 2.341 16 L HA 0.031 4.367 4.340 -0.007 0.000 0.214 16 L C 2.228 179.143 176.870 0.073 0.000 1.115 16 L CA 0.576 55.474 54.840 0.096 0.000 0.820 16 L CB -0.189 41.947 42.059 0.128 0.000 0.944 16 L HN 0.038 nan 8.230 nan 0.000 0.452 17 A N 0.022 122.865 122.820 0.039 0.000 1.855 17 A HA -0.024 4.292 4.320 -0.007 0.000 0.213 17 A C 2.458 180.066 177.584 0.040 0.000 1.195 17 A CA 1.220 53.274 52.037 0.028 0.000 0.610 17 A CB -0.595 18.414 19.000 0.016 0.000 0.837 17 A HN 0.315 nan 8.150 nan 0.000 0.444 18 A N -1.458 121.385 122.820 0.038 0.000 2.070 18 A HA 0.024 4.340 4.320 -0.007 0.000 0.220 18 A C 0.642 178.252 177.584 0.044 0.000 1.159 18 A CA 1.675 53.735 52.037 0.038 0.000 0.656 18 A CB -0.144 18.874 19.000 0.030 0.000 0.800 18 A HN 0.387 nan 8.150 nan 0.000 0.453 19 D N -2.726 117.707 120.400 0.055 0.000 2.365 19 D HA 0.411 5.047 4.640 -0.007 0.000 0.235 19 D C 0.817 177.172 176.300 0.093 0.000 1.368 19 D CA 0.359 54.396 54.000 0.061 0.000 1.001 19 D CB 0.833 41.659 40.800 0.044 0.000 1.364 19 D HN -0.027 nan 8.370 nan 0.000 0.577 20 G N 2.132 111.002 108.800 0.116 0.000 2.511 20 G HA2 -0.136 3.820 3.960 -0.007 0.000 0.217 20 G HA3 -0.136 3.820 3.960 -0.007 0.000 0.217 20 G C 1.156 176.116 174.900 0.100 0.000 1.133 20 G CA 0.272 45.496 45.100 0.208 0.000 0.792 20 G HN 0.390 nan 8.290 nan 0.000 0.539 21 R N 0.013 120.538 120.500 0.041 0.000 2.365 21 R HA 0.431 4.767 4.340 -0.007 0.000 0.223 21 R C 1.216 177.509 176.300 -0.012 0.000 0.899 21 R CA 0.160 56.252 56.100 -0.013 0.000 1.059 21 R CB 0.380 30.674 30.300 -0.010 0.000 1.086 21 R HN 0.236 nan 8.270 nan 0.000 0.522 22 A N 1.901 124.728 122.820 0.012 0.000 2.632 22 A HA -0.052 4.264 4.320 -0.007 0.000 0.231 22 A C 0.275 177.854 177.584 -0.010 0.000 1.027 22 A CA 0.658 52.701 52.037 0.009 0.000 0.759 22 A CB -0.012 nan 19.000 nan 0.000 0.939 22 A HN 0.273 nan 8.150 nan 0.000 0.505 23 T N 2.696 117.243 114.554 -0.011 0.000 2.895 23 T HA 0.489 4.834 4.350 -0.007 0.000 0.283 23 T C 1.462 176.153 174.700 -0.016 0.000 1.014 23 T CA -0.991 61.096 62.100 -0.022 0.000 1.037 23 T CB 0.994 69.850 68.868 -0.020 0.000 1.006 23 T HN 0.384 nan 8.240 nan 0.000 0.468 24 L N 1.564 122.774 121.223 -0.022 0.000 2.054 24 L HA -0.236 4.100 4.340 -0.007 0.000 0.220 24 L C 2.807 179.674 176.870 -0.006 0.000 1.081 24 L CA 2.586 57.418 54.840 -0.013 0.000 0.780 24 L CB -2.493 39.556 42.059 -0.017 0.000 0.893 24 L HN 0.949 nan 8.230 nan 0.000 0.438 25 S N -0.021 115.675 115.700 -0.007 0.000 2.380 25 S HA -0.210 4.256 4.470 -0.007 0.000 0.213 25 S C 2.097 176.696 174.600 -0.001 0.000 1.037 25 S CA 1.509 59.707 58.200 -0.004 0.000 1.034 25 S CB -1.122 62.075 63.200 -0.005 0.000 1.022 25 S HN 0.448 nan 8.310 nan 0.000 0.418 26 E N 1.781 121.980 120.200 -0.001 0.000 2.279 26 E HA -0.137 4.208 4.350 -0.007 0.000 0.205 26 E C 1.825 178.428 176.600 0.005 0.000 1.028 26 E CA 1.714 58.115 56.400 0.002 0.000 0.830 26 E CB -1.163 28.538 29.700 0.002 0.000 0.736 26 E HN 0.619 nan 8.360 nan 0.000 0.478 27 L N -0.870 120.357 121.223 0.006 0.000 1.932 27 L HA 0.092 4.428 4.340 -0.007 0.000 0.213 27 L C 3.086 179.961 176.870 0.008 0.000 1.108 27 L CA 0.929 55.775 54.840 0.010 0.000 0.778 27 L CB -0.911 41.156 42.059 0.013 0.000 0.891 27 L HN 0.462 nan 8.230 nan 0.000 0.436 28 A N 0.312 123.136 122.820 0.007 0.000 1.933 28 A HA -0.426 3.890 4.320 -0.007 0.000 0.252 28 A C 2.244 179.831 177.584 0.005 0.000 2.192 28 A CA 3.723 55.763 52.037 0.005 0.000 0.766 28 A CB -1.924 17.078 19.000 0.003 0.000 0.834 28 A HN 0.727 nan 8.150 nan 0.000 0.553 29 T N -2.411 112.145 114.554 0.004 0.000 2.520 29 T HA -0.124 4.222 4.350 -0.007 0.000 0.258 29 T C 2.084 176.787 174.700 0.005 0.000 1.125 29 T CA 3.427 65.529 62.100 0.004 0.000 1.206 29 T CB -1.083 67.787 68.868 0.003 0.000 0.864 29 T HN 1.211 nan 8.240 nan 0.000 0.400 30 R N 1.463 121.967 120.500 0.006 0.000 2.244 30 R HA 0.163 4.499 4.340 -0.007 0.000 0.252 30 R C 2.626 178.930 176.300 0.007 0.000 1.177 30 R CA 2.205 58.309 56.100 0.007 0.000 1.004 30 R CB -1.846 28.459 30.300 0.008 0.000 0.873 30 R HN 0.959 nan 8.270 nan 0.000 0.469 31 A N -1.032 121.792 122.820 0.007 0.000 2.238 31 A HA 0.476 4.792 4.320 -0.007 0.000 0.210 31 A C 1.857 179.444 177.584 0.006 0.000 1.179 31 A CA 0.880 52.921 52.037 0.007 0.000 0.827 31 A CB -0.462 18.544 19.000 0.009 0.000 0.856 31 A HN 1.836 nan 8.150 nan 0.000 0.488 32 G N -0.488 108.315 108.800 0.005 0.000 2.367 32 G HA2 -0.138 3.817 3.960 -0.007 0.000 0.295 32 G HA3 -0.138 3.817 3.960 -0.007 0.000 0.295 32 G C -0.382 174.521 174.900 0.004 0.000 1.019 32 G CA 0.819 45.922 45.100 0.004 0.000 1.224 32 G HN 0.790 nan 8.290 nan 0.000 0.510 33 L N -0.766 120.459 121.223 0.004 0.000 2.892 33 L HA 0.665 5.000 4.340 -0.007 0.000 0.269 33 L C 0.772 177.644 176.870 0.003 0.000 1.058 33 L CA -0.499 54.343 54.840 0.004 0.000 0.923 33 L CB 1.747 43.809 42.059 0.005 0.000 1.518 33 L HN 0.650 nan 8.230 nan 0.000 0.402 34 S N -0.060 115.642 115.700 0.003 0.000 2.576 34 S HA 0.153 4.619 4.470 -0.007 0.000 0.276 34 S C 0.719 175.320 174.600 0.002 0.000 1.339 34 S CA -0.077 58.124 58.200 0.002 0.000 1.039 34 S CB 1.417 64.618 63.200 0.002 0.000 0.902 34 S HN 0.761 nan 8.310 nan 0.000 0.516 35 V N 0.825 120.740 119.914 0.000 0.000 3.564 35 V HA 0.155 4.271 4.120 -0.007 0.000 0.283 35 V C 0.947 177.041 176.094 -0.000 0.000 1.227 35 V CA 1.370 63.670 62.300 -0.001 0.000 1.217 35 V CB -1.131 30.690 31.823 -0.003 0.000 0.994 35 V HN 0.856 nan 8.190 nan 0.000 0.446 36 S N -0.150 115.550 115.700 0.001 0.000 2.931 36 S HA 0.447 4.913 4.470 -0.007 0.000 0.251 36 S C 1.995 176.598 174.600 0.004 0.000 1.078 36 S CA 0.691 58.892 58.200 0.002 0.000 0.835 36 S CB 0.251 63.452 63.200 0.001 0.000 0.798 36 S HN 0.819 nan 8.310 nan 0.000 0.495 37 A N 1.062 123.884 122.820 0.004 0.000 2.067 37 A HA 0.086 4.402 4.320 -0.007 0.000 0.219 37 A C 2.034 179.623 177.584 0.008 0.000 1.158 37 A CA 1.067 53.107 52.037 0.006 0.000 0.661 37 A CB -0.683 18.320 19.000 0.005 0.000 0.801 37 A HN 0.360 nan 8.150 nan 0.000 0.452 38 V N -0.107 119.811 119.914 0.007 0.000 2.237 38 V HA -0.302 3.814 4.120 -0.007 0.000 0.245 38 V C 2.674 178.776 176.094 0.012 0.000 1.046 38 V CA 2.331 64.637 62.300 0.010 0.000 1.007 38 V CB -0.563 31.265 31.823 0.008 0.000 0.638 38 V HN 0.726 nan 8.190 nan 0.000 0.445 39 Q N -0.906 118.898 119.800 0.008 0.000 2.364 39 Q HA -0.156 4.180 4.340 -0.007 0.000 0.209 39 Q C 2.283 178.290 176.000 0.012 0.000 0.977 39 Q CA 1.555 57.362 55.803 0.007 0.000 0.885 39 Q CB 0.063 28.802 28.738 0.001 0.000 0.941 39 Q HN 0.661 nan 8.270 nan 0.000 0.464 40 S N 0.178 115.885 115.700 0.012 0.000 2.317 40 S HA -0.073 4.393 4.470 -0.007 0.000 0.212 40 S C 1.726 176.336 174.600 0.017 0.000 1.030 40 S CA 0.668 58.876 58.200 0.013 0.000 0.970 40 S CB -0.077 63.129 63.200 0.010 0.000 0.928 40 S HN 0.428 nan 8.310 nan 0.000 0.451 41 R N 1.331 121.842 120.500 0.017 0.000 2.112 41 R HA -0.115 4.221 4.340 -0.007 0.000 0.242 41 R C 2.206 178.524 176.300 0.029 0.000 1.137 41 R CA 1.447 57.559 56.100 0.020 0.000 0.944 41 R CB -1.729 28.582 30.300 0.018 0.000 0.857 41 R HN 0.336 nan 8.270 nan 0.000 0.435 42 V N 1.684 121.620 119.914 0.037 0.000 2.278 42 V HA -0.334 3.782 4.120 -0.007 0.000 0.251 42 V C 3.140 179.271 176.094 0.062 0.000 1.062 42 V CA 3.091 65.427 62.300 0.059 0.000 1.038 42 V CB -1.150 30.710 31.823 0.062 0.000 0.646 42 V HN 0.586 nan 8.190 nan 0.000 0.447 43 R N -0.481 120.045 120.500 0.043 0.000 2.189 43 R HA -0.061 4.274 4.340 -0.007 0.000 0.223 43 R C 2.277 178.597 176.300 0.034 0.000 1.092 43 R CA 1.712 57.836 56.100 0.039 0.000 0.989 43 R CB -0.887 29.429 30.300 0.026 0.000 0.876 43 R HN 0.618 nan 8.270 nan 0.000 0.457 44 R N -0.434 120.083 120.500 0.028 0.000 2.087 44 R HA 0.220 4.556 4.340 -0.007 0.000 0.216 44 R C 2.385 178.697 176.300 0.020 0.000 1.114 44 R CA 0.670 56.783 56.100 0.021 0.000 1.002 44 R CB -0.201 30.109 30.300 0.016 0.000 0.903 44 R HN 0.411 nan 8.270 nan 0.000 0.445 45 L N 1.198 122.435 121.223 0.023 0.000 2.051 45 L HA -0.238 4.098 4.340 -0.007 0.000 0.214 45 L C 2.013 178.894 176.870 0.019 0.000 1.076 45 L CA 1.772 56.624 54.840 0.020 0.000 0.758 45 L CB -0.342 41.732 42.059 0.025 0.000 0.890 45 L HN 0.329 nan 8.230 nan 0.000 0.433 46 E N -1.425 118.797 120.200 0.036 0.000 2.285 46 E HA -0.141 4.204 4.350 -0.007 0.000 0.194 46 E C 2.199 178.813 176.600 0.024 0.000 0.997 46 E CA 0.972 57.394 56.400 0.036 0.000 0.845 46 E CB 0.056 29.801 29.700 0.075 0.000 0.782 46 E HN 0.314 nan 8.360 nan 0.000 0.491 47 S N 0.478 116.192 115.700 0.023 0.000 2.327 47 S HA -0.020 4.446 4.470 -0.007 0.000 0.213 47 S C 1.393 175.999 174.600 0.011 0.000 1.032 47 S CA 0.671 58.882 58.200 0.018 0.000 0.960 47 S CB -0.243 62.968 63.200 0.017 0.000 0.900 47 S HN 0.287 nan 8.310 nan 0.000 0.469 48 R N 0.913 121.418 120.500 0.009 0.000 2.500 48 R HA 0.193 4.529 4.340 -0.007 0.000 0.281 48 R C 1.069 177.370 176.300 0.002 0.000 0.953 48 R CA 0.622 56.725 56.100 0.005 0.000 1.108 48 R CB -1.517 28.785 30.300 0.005 0.000 0.901 48 R HN 0.589 nan 8.270 nan 0.000 0.410 49 G N 1.456 110.256 108.800 -0.000 0.000 3.229 49 G HA2 0.175 4.131 3.960 -0.007 0.000 0.214 49 G HA3 0.175 4.131 3.960 -0.007 0.000 0.214 49 G C 1.099 175.991 174.900 -0.014 0.000 1.256 49 G CA 0.585 45.681 45.100 -0.006 0.000 1.042 49 G HN 0.612 nan 8.290 nan 0.000 0.497 50 V N -0.011 119.894 119.914 -0.014 0.000 2.273 50 V HA -0.043 4.073 4.120 -0.007 0.000 0.242 50 V C 1.579 177.648 176.094 -0.041 0.000 1.035 50 V CA 1.355 63.643 62.300 -0.021 0.000 1.013 50 V CB -0.265 31.550 31.823 -0.013 0.000 0.652 50 V HN 0.322 nan 8.190 nan 0.000 0.452 51 V N 2.071 121.953 119.914 -0.052 0.000 2.383 51 V HA 0.346 4.462 4.120 -0.007 0.000 0.275 51 V C 0.497 176.520 176.094 -0.118 0.000 1.036 51 V CA -0.312 61.918 62.300 -0.117 0.000 0.889 51 V CB 1.150 32.873 31.823 -0.166 0.000 0.985 51 V HN 0.687 nan 8.190 nan 0.000 0.459 52 Q N 4.795 124.515 119.800 -0.134 0.000 2.204 52 Q HA 0.648 4.984 4.340 -0.007 0.000 0.209 52 Q C 0.517 176.445 176.000 -0.120 0.000 0.861 52 Q CA 0.125 55.871 55.803 -0.094 0.000 0.971 52 Q CB 0.758 29.461 28.738 -0.057 0.000 1.095 52 Q HN 1.314 nan 8.270 nan 0.000 0.486 53 G N 0.279 108.925 108.800 -0.257 0.000 2.353 53 G HA2 0.201 4.157 3.960 -0.007 0.000 0.308 53 G HA3 0.201 4.157 3.960 -0.007 0.000 0.308 53 G C -2.086 172.524 174.900 -0.483 0.000 1.418 53 G CA -1.014 43.961 45.100 -0.207 0.000 0.966 53 G HN 0.114 nan 8.290 nan 0.000 0.638 54 Y N -0.110 120.197 120.300 0.011 0.000 2.462 54 Y HA 0.807 5.353 4.550 -0.006 0.000 0.346 54 Y C 0.683 176.591 175.900 0.012 0.000 0.976 54 Y CA 0.150 58.257 58.100 0.012 0.000 1.044 54 Y CB 2.456 40.922 38.460 0.010 0.000 1.230 54 Y HN 1.303 nan 8.280 nan 0.000 0.455 55 S N 1.193 116.975 115.700 0.137 0.000 2.546 55 S HA 0.826 5.292 4.470 -0.007 0.000 0.272 55 S C -0.779 173.868 174.600 0.079 0.000 1.140 55 S CA -0.734 57.518 58.200 0.086 0.000 0.920 55 S CB 0.904 64.130 63.200 0.045 0.000 1.083 55 S HN 0.879 nan 8.310 nan 0.000 0.476 56 A N 1.691 124.549 122.820 0.064 0.000 2.340 56 A HA 0.721 5.037 4.320 -0.007 0.000 0.268 56 A C 0.235 177.845 177.584 0.043 0.000 1.100 56 A CA -0.352 51.715 52.037 0.051 0.000 0.803 56 A CB 0.206 19.229 19.000 0.039 0.000 1.043 56 A HN 0.742 nan 8.150 nan 0.000 0.488 57 R N 1.785 122.310 120.500 0.041 0.000 2.204 57 R HA 0.326 4.662 4.340 -0.007 0.000 0.341 57 R C -0.661 175.658 176.300 0.032 0.000 1.035 57 R CA -0.318 55.805 56.100 0.038 0.000 0.887 57 R CB 0.417 30.743 30.300 0.043 0.000 1.114 57 R HN 0.582 nan 8.270 nan 0.000 0.473 58 I N 2.614 123.201 120.570 0.029 0.000 2.428 58 I HA 0.066 4.231 4.170 -0.007 0.000 0.289 58 I C 0.461 176.592 176.117 0.023 0.000 1.019 58 I CA -0.763 60.550 61.300 0.022 0.000 1.351 58 I CB 0.880 38.892 38.000 0.021 0.000 1.412 58 I HN 0.506 nan 8.210 nan 0.000 0.513 59 N N 8.553 127.261 118.700 0.014 0.000 2.452 59 N HA 0.167 4.902 4.740 -0.007 0.000 0.266 59 N C -1.948 173.570 175.510 0.014 0.000 1.175 59 N CA -1.236 51.820 53.050 0.011 0.000 0.945 59 N CB 1.134 39.622 38.487 0.001 0.000 1.063 59 N HN 0.247 nan 8.380 nan 0.000 0.472 60 P HA -0.072 nan 4.420 nan 0.000 0.221 60 P C 0.482 177.812 177.300 0.050 0.000 1.150 60 P CA 1.060 64.211 63.100 0.084 0.000 0.800 60 P CB 0.252 32.035 31.700 0.139 0.000 0.787 61 E N 0.689 120.902 120.200 0.021 0.000 2.031 61 E HA -0.181 4.165 4.350 -0.007 0.000 0.193 61 E C 2.144 178.728 176.600 -0.026 0.000 0.994 61 E CA 1.397 57.797 56.400 0.001 0.000 0.800 61 E CB -1.105 28.589 29.700 -0.010 0.000 0.752 61 E HN 0.127 nan 8.360 nan 0.000 0.447 62 A N 1.212 124.016 122.820 -0.026 0.000 2.067 62 A HA -0.176 4.140 4.320 -0.007 0.000 0.224 62 A C 2.234 179.783 177.584 -0.058 0.000 1.172 62 A CA 1.624 53.641 52.037 -0.034 0.000 0.662 62 A CB -0.349 18.636 19.000 -0.024 0.000 0.814 62 A HN 0.193 nan 8.150 nan 0.000 0.468 63 V N -2.196 117.662 119.914 -0.094 0.000 3.253 63 V HA 0.467 4.583 4.120 -0.007 0.000 0.320 63 V C 1.293 177.227 176.094 -0.267 0.000 1.442 63 V CA 0.947 63.152 62.300 -0.158 0.000 1.097 63 V CB -0.022 31.705 31.823 -0.160 0.000 1.008 63 V HN 1.215 nan 8.190 nan 0.000 0.463 64 G N 0.312 109.003 108.800 -0.182 0.000 2.195 64 G HA2 -0.205 3.751 3.960 -0.007 0.000 0.224 64 G HA3 -0.205 3.751 3.960 -0.007 0.000 0.224 64 G C 0.130 175.000 174.900 -0.049 0.000 0.990 64 G CA -0.012 44.998 45.100 -0.149 0.000 0.639 64 G HN 0.521 nan 8.290 nan 0.000 0.514 65 H N 0.930 119.985 119.070 -0.025 0.000 2.820 65 H HA 0.511 5.064 4.556 -0.006 0.000 0.248 65 H C 1.674 176.980 175.328 -0.036 0.000 1.714 65 H CA -0.464 55.565 56.048 -0.032 0.000 1.334 65 H CB 0.021 29.762 29.762 -0.035 0.000 1.693 65 H HN 0.293 nan 8.280 nan 0.000 0.548 66 L N 1.414 122.689 121.223 0.087 0.000 2.554 66 L HA 0.115 4.451 4.340 -0.007 0.000 0.226 66 L C 0.578 177.451 176.870 0.006 0.000 1.137 66 L CA 0.689 55.546 54.840 0.029 0.000 0.863 66 L CB 0.522 42.591 42.059 0.015 0.000 0.985 66 L HN 0.267 nan 8.230 nan 0.000 0.451 67 L N -0.465 120.758 121.223 0.000 0.000 2.406 67 L HA 0.442 4.778 4.340 -0.007 0.000 0.272 67 L C -0.799 176.031 176.870 -0.068 0.000 0.980 67 L CA -0.115 54.707 54.840 -0.029 0.000 0.831 67 L CB 2.067 44.112 42.059 -0.023 0.000 1.253 67 L HN -0.066 nan 8.230 nan 0.000 0.406 68 S N 2.344 117.989 115.700 -0.092 0.000 2.621 68 S HA 0.936 5.402 4.470 -0.007 0.000 0.302 68 S C -0.645 173.854 174.600 -0.168 0.000 1.093 68 S CA -0.533 57.576 58.200 -0.153 0.000 1.017 68 S CB 2.137 65.227 63.200 -0.183 0.000 1.077 68 S HN 0.714 nan 8.310 nan 0.000 0.517 69 A N 1.352 124.035 122.820 -0.228 0.000 2.589 69 A HA 0.728 5.044 4.320 -0.007 0.000 0.296 69 A C -1.631 175.800 177.584 -0.255 0.000 1.062 69 A CA -0.713 51.221 52.037 -0.172 0.000 0.686 69 A CB 0.631 19.592 19.000 -0.065 0.000 1.282 69 A HN 0.605 nan 8.150 nan 0.000 0.404 70 F N 0.988 120.947 119.950 0.014 0.000 2.394 70 F HA 0.556 5.081 4.527 -0.004 0.000 0.340 70 F C 0.317 176.133 175.800 0.026 0.000 1.105 70 F CA -0.153 57.864 58.000 0.030 0.000 1.124 70 F CB 1.917 40.935 39.000 0.031 0.000 1.145 70 F HN 0.273 nan 8.300 nan 0.000 0.505 71 V N 2.905 122.952 119.914 0.221 0.000 2.531 71 V HA 0.674 4.789 4.120 -0.007 0.000 0.301 71 V C -0.511 175.670 176.094 0.145 0.000 1.034 71 V CA -0.948 61.434 62.300 0.136 0.000 0.865 71 V CB 1.627 33.493 31.823 0.072 0.000 0.995 71 V HN 0.860 nan 8.190 nan 0.000 0.424 72 A N 6.833 129.724 122.820 0.118 0.000 2.258 72 A HA 0.913 5.229 4.320 -0.007 0.000 0.316 72 A C -0.516 177.129 177.584 0.102 0.000 1.279 72 A CA -0.427 51.676 52.037 0.111 0.000 0.876 72 A CB 0.404 19.449 19.000 0.074 0.000 1.170 72 A HN 0.966 nan 8.150 nan 0.000 0.520 73 I N -0.557 120.098 120.570 0.140 0.000 2.646 73 I HA 0.838 5.004 4.170 -0.007 0.000 0.299 73 I C -0.474 175.737 176.117 0.157 0.000 1.036 73 I CA -0.520 60.863 61.300 0.138 0.000 1.074 73 I CB 2.600 40.686 38.000 0.144 0.000 1.258 73 I HN 0.304 nan 8.210 nan 0.000 0.430 74 T N 4.396 119.017 114.554 0.110 0.000 2.879 74 T HA 0.484 4.830 4.350 -0.007 0.000 0.290 74 T C -2.732 172.021 174.700 0.088 0.000 0.993 74 T CA -1.141 61.011 62.100 0.087 0.000 0.975 74 T CB 1.877 70.769 68.868 0.040 0.000 0.981 74 T HN 0.433 nan 8.240 nan 0.000 0.439 75 P HA 0.292 nan 4.420 nan 0.000 0.271 75 P C 0.448 177.777 177.300 0.048 0.000 1.216 75 P CA -0.369 62.779 63.100 0.080 0.000 0.776 75 P CB 0.761 32.519 31.700 0.097 0.000 0.881 76 L N 0.583 121.829 121.223 0.039 0.000 2.162 76 L HA 0.073 4.409 4.340 -0.007 0.000 0.205 76 L C 0.884 177.768 176.870 0.023 0.000 1.086 76 L CA 1.237 56.094 54.840 0.027 0.000 0.778 76 L CB -0.152 41.921 42.059 0.023 0.000 0.928 76 L HN 0.353 nan 8.230 nan 0.000 0.446 77 D N 0.164 120.579 120.400 0.025 0.000 2.454 77 D HA 0.157 4.793 4.640 -0.007 0.000 0.225 77 D C -1.638 174.676 176.300 0.023 0.000 1.081 77 D CA -2.230 51.783 54.000 0.021 0.000 0.864 77 D CB 1.312 42.124 40.800 0.019 0.000 1.040 77 D HN -0.069 nan 8.370 nan 0.000 0.517 78 P HA -0.084 nan 4.420 nan 0.000 0.231 78 P C 0.772 178.083 177.300 0.018 0.000 1.158 78 P CA 0.480 63.593 63.100 0.020 0.000 0.763 78 P CB 0.167 31.875 31.700 0.014 0.000 0.805 79 S N -2.822 112.888 115.700 0.017 0.000 2.575 79 S HA 0.088 4.553 4.470 -0.007 0.000 0.215 79 S C 0.924 175.534 174.600 0.016 0.000 0.966 79 S CA -0.356 57.852 58.200 0.015 0.000 0.911 79 S CB -0.335 62.872 63.200 0.012 0.000 0.780 79 S HN -0.008 nan 8.310 nan 0.000 0.514 80 Q N 2.432 122.244 119.800 0.020 0.000 2.205 80 Q HA 0.484 4.820 4.340 -0.007 0.000 0.249 80 Q C -2.640 173.375 176.000 0.025 0.000 0.948 80 Q CA -2.378 53.437 55.803 0.020 0.000 0.895 80 Q CB 0.366 29.117 28.738 0.021 0.000 1.249 80 Q HN 0.215 nan 8.270 nan 0.000 0.458 81 P HA -0.067 nan 4.420 nan 0.000 0.264 81 P C -0.434 176.888 177.300 0.037 0.000 1.183 81 P CA 0.106 63.223 63.100 0.027 0.000 0.763 81 P CB 0.406 32.119 31.700 0.021 0.000 0.807 82 D N 2.541 122.971 120.400 0.051 0.000 2.483 82 D HA 0.044 4.679 4.640 -0.007 0.000 0.220 82 D C -0.158 176.186 176.300 0.072 0.000 1.173 82 D CA -0.333 53.714 54.000 0.078 0.000 0.964 82 D CB -0.378 40.487 40.800 0.108 0.000 1.046 82 D HN 0.205 nan 8.370 nan 0.000 0.517 83 D N 1.596 122.016 120.400 0.033 0.000 2.643 83 D HA 0.171 4.807 4.640 -0.007 0.000 0.244 83 D C 1.416 177.679 176.300 -0.062 0.000 1.257 83 D CA -0.418 53.581 54.000 -0.002 0.000 0.831 83 D CB 0.265 41.065 40.800 -0.000 0.000 1.043 83 D HN 0.205 nan 8.370 nan 0.000 0.488 84 A N 1.730 124.481 122.820 -0.114 0.000 1.908 84 A HA -0.079 4.237 4.320 -0.007 0.000 0.218 84 A C -0.132 177.279 177.584 -0.288 0.000 1.181 84 A CA 1.163 53.074 52.037 -0.209 0.000 0.627 84 A CB -1.385 17.463 19.000 -0.253 0.000 0.818 84 A HN 0.264 nan 8.150 nan 0.000 0.445 85 P HA -0.151 nan 4.420 nan 0.000 0.216 85 P C 1.610 178.808 177.300 -0.169 0.000 1.150 85 P CA 2.057 64.979 63.100 -0.297 0.000 0.843 85 P CB -0.135 31.417 31.700 -0.246 0.000 0.787 86 A N -0.354 122.397 122.820 -0.114 0.000 1.874 86 A HA -0.110 4.206 4.320 -0.007 0.000 0.214 86 A C 2.351 179.916 177.584 -0.032 0.000 1.189 86 A CA 1.194 53.197 52.037 -0.057 0.000 0.615 86 A CB -1.117 17.864 19.000 -0.031 0.000 0.830 86 A HN -0.027 nan 8.150 nan 0.000 0.443 87 R N -0.631 119.848 120.500 -0.035 0.000 2.211 87 R HA -0.018 4.317 4.340 -0.007 0.000 0.240 87 R C 1.448 177.712 176.300 -0.061 0.000 1.144 87 R CA 1.181 57.283 56.100 0.004 0.000 0.992 87 R CB -0.307 29.990 30.300 -0.005 0.000 0.869 87 R HN 0.544 nan 8.270 nan 0.000 0.462 88 L N -0.888 120.238 121.223 -0.162 0.000 2.590 88 L HA 0.095 4.431 4.340 -0.007 0.000 0.227 88 L C 2.022 178.691 176.870 -0.335 0.000 1.099 88 L CA 0.111 54.780 54.840 -0.284 0.000 0.872 88 L CB -0.112 41.814 42.059 -0.221 0.000 1.088 88 L HN 0.231 nan 8.230 nan 0.000 0.479 89 E N 1.196 121.279 120.200 -0.196 0.000 2.171 89 E HA -0.291 4.055 4.350 -0.007 0.000 0.197 89 E C 1.906 178.435 176.600 -0.119 0.000 0.997 89 E CA 1.992 58.312 56.400 -0.132 0.000 0.810 89 E CB 0.057 29.719 29.700 -0.063 0.000 0.738 89 E HN 0.767 nan 8.360 nan 0.000 0.467 90 H N -0.211 118.835 119.070 -0.040 0.000 2.529 90 H HA 0.046 4.598 4.556 -0.006 0.000 0.277 90 H C 0.941 176.251 175.328 -0.029 0.000 0.999 90 H CA 0.346 56.376 56.048 -0.031 0.000 1.256 90 H CB -0.581 29.166 29.762 -0.025 0.000 1.402 90 H HN 0.185 nan 8.280 nan 0.000 0.566 91 I N 2.392 122.614 120.570 -0.581 0.000 2.581 91 I HA -0.002 4.164 4.170 -0.007 0.000 0.285 91 I C 0.583 176.622 176.117 -0.131 0.000 1.129 91 I CA -0.035 61.105 61.300 -0.266 0.000 1.397 91 I CB 0.697 38.535 38.000 -0.269 0.000 1.399 91 I HN 0.414 nan 8.210 nan 0.000 0.537 92 E N 5.248 125.414 120.200 -0.056 0.000 2.415 92 E HA -0.043 4.303 4.350 -0.007 0.000 0.197 92 E C 0.669 177.238 176.600 -0.052 0.000 1.007 92 E CA 0.340 56.716 56.400 -0.040 0.000 0.890 92 E CB -0.112 29.588 29.700 0.001 0.000 0.891 92 E HN 0.828 nan 8.360 nan 0.000 0.496 93 E N 1.827 121.986 120.200 -0.068 0.000 2.511 93 E HA -0.041 4.305 4.350 -0.007 0.000 0.196 93 E C 1.080 177.602 176.600 -0.130 0.000 1.066 93 E CA 0.154 56.486 56.400 -0.114 0.000 0.871 93 E CB -0.116 29.507 29.700 -0.128 0.000 0.863 93 E HN 0.139 nan 8.360 nan 0.000 0.520 94 V N 1.949 121.795 119.914 -0.114 0.000 2.364 94 V HA 0.019 4.135 4.120 -0.007 0.000 0.252 94 V C 1.222 177.250 176.094 -0.110 0.000 1.075 94 V CA 0.103 62.334 62.300 -0.116 0.000 1.033 94 V CB 0.354 32.105 31.823 -0.119 0.000 1.116 94 V HN 0.149 nan 8.190 nan 0.000 0.488 95 E N 4.538 124.673 120.200 -0.108 0.000 2.204 95 E HA -0.011 4.335 4.350 -0.007 0.000 0.194 95 E C 0.544 177.081 176.600 -0.105 0.000 0.989 95 E CA 0.952 57.297 56.400 -0.092 0.000 0.824 95 E CB 0.252 29.900 29.700 -0.087 0.000 0.756 95 E HN 0.754 nan 8.360 nan 0.000 0.477 96 S N -1.344 114.277 115.700 -0.132 0.000 2.543 96 S HA 0.380 4.846 4.470 -0.007 0.000 0.273 96 S C -1.900 172.528 174.600 -0.286 0.000 1.152 96 S CA -0.829 57.219 58.200 -0.253 0.000 0.910 96 S CB 1.680 64.768 63.200 -0.187 0.000 1.105 96 S HN 0.273 nan 8.310 nan 0.000 0.465 97 C N 4.690 123.734 119.300 -0.427 0.000 2.446 97 C HA 0.809 5.264 4.460 -0.007 0.000 0.329 97 C C -2.085 172.733 174.990 -0.287 0.000 1.166 97 C CA -0.444 58.418 59.018 -0.259 0.000 1.341 97 C CB -0.613 27.017 27.740 -0.184 0.000 1.970 97 C HN 0.886 nan 8.230 nan 0.000 0.452 98 Y N 4.195 124.576 120.300 0.136 0.000 2.373 98 Y HA 0.534 5.080 4.550 -0.007 0.000 0.336 98 Y C 0.675 176.728 175.900 0.255 0.000 0.979 98 Y CA -0.402 57.787 58.100 0.148 0.000 1.080 98 Y CB 1.997 40.520 38.460 0.104 0.000 1.190 98 Y HN 0.778 nan 8.280 nan 0.000 0.446 99 S N 1.644 117.579 115.700 0.391 0.000 2.632 99 S HA 0.840 5.306 4.470 -0.007 0.000 0.271 99 S C -0.709 173.922 174.600 0.052 0.000 1.260 99 S CA -0.581 57.723 58.200 0.175 0.000 1.010 99 S CB 1.881 65.094 63.200 0.022 0.000 0.965 99 S HN 0.467 nan 8.310 nan 0.000 0.534 100 V N 0.225 120.081 119.914 -0.096 0.000 3.048 100 V HA 0.714 4.829 4.120 -0.007 0.000 0.303 100 V C -0.873 175.164 176.094 -0.095 0.000 1.214 100 V CA -0.564 61.698 62.300 -0.062 0.000 0.984 100 V CB 2.304 34.106 31.823 -0.036 0.000 1.054 100 V HN 1.280 nan 8.190 nan 0.000 0.430 101 A N 2.773 125.552 122.820 -0.069 0.000 2.412 101 A HA 0.900 5.216 4.320 -0.007 0.000 0.334 101 A C 0.304 177.851 177.584 -0.062 0.000 1.419 101 A CA 0.513 52.510 52.037 -0.066 0.000 0.930 101 A CB 0.334 19.303 19.000 -0.051 0.000 1.149 101 A HN 1.437 nan 8.150 nan 0.000 0.515 102 G N 0.437 109.198 108.800 -0.064 0.000 3.008 102 G HA2 0.360 4.316 3.960 -0.007 0.000 0.148 102 G HA3 0.360 4.316 3.960 -0.007 0.000 0.148 102 G C 0.158 175.028 174.900 -0.050 0.000 1.184 102 G CA -0.080 44.986 45.100 -0.056 0.000 1.087 102 G HN 0.377 nan 8.290 nan 0.000 0.602 103 E N 0.045 120.219 120.200 -0.044 0.000 2.400 103 E HA 0.208 4.554 4.350 -0.007 0.000 0.195 103 E C 0.090 176.670 176.600 -0.034 0.000 1.012 103 E CA 0.400 56.779 56.400 -0.034 0.000 0.875 103 E CB 0.929 30.614 29.700 -0.024 0.000 0.859 103 E HN 0.240 nan 8.360 nan 0.000 0.498 104 E N -0.221 119.955 120.200 -0.040 0.000 2.264 104 E HA 0.277 4.623 4.350 -0.007 0.000 0.260 104 E C 0.234 176.776 176.600 -0.097 0.000 0.961 104 E CA -0.334 56.045 56.400 -0.036 0.000 0.834 104 E CB 1.731 31.431 29.700 -0.000 0.000 1.230 104 E HN -0.230 nan 8.360 nan 0.000 0.412 105 S N -0.120 115.493 115.700 -0.145 0.000 2.404 105 S HA 0.130 4.596 4.470 -0.007 0.000 0.223 105 S C -0.422 173.726 174.600 -0.754 0.000 1.040 105 S CA 0.626 58.572 58.200 -0.423 0.000 0.957 105 S CB 0.035 62.973 63.200 -0.437 0.000 0.826 105 S HN 0.380 nan 8.310 nan 0.000 0.491 106 Y N -0.224 120.100 120.300 0.041 0.000 2.570 106 Y HA 0.628 5.174 4.550 -0.006 0.000 0.345 106 Y C -0.319 175.632 175.900 0.086 0.000 1.014 106 Y CA -1.185 56.956 58.100 0.067 0.000 1.063 106 Y CB 0.966 39.458 38.460 0.054 0.000 1.272 106 Y HN -0.265 nan 8.280 nan 0.000 0.477 107 V N 3.589 123.684 119.914 0.300 0.000 2.483 107 V HA 0.400 4.516 4.120 -0.007 0.000 0.295 107 V C -0.340 175.953 176.094 0.331 0.000 1.035 107 V CA -0.877 61.597 62.300 0.290 0.000 0.896 107 V CB 1.440 33.401 31.823 0.230 0.000 0.986 107 V HN 0.521 nan 8.190 nan 0.000 0.447 108 L N 4.897 126.262 121.223 0.237 0.000 2.322 108 L HA 0.531 4.866 4.340 -0.007 0.000 0.279 108 L C -0.510 176.452 176.870 0.153 0.000 1.036 108 L CA -0.745 54.175 54.840 0.133 0.000 0.807 108 L CB 1.651 43.741 42.059 0.052 0.000 1.226 108 L HN 0.428 nan 8.230 nan 0.000 0.433 109 L N 3.542 124.807 121.223 0.070 0.000 2.307 109 L HA 0.661 4.997 4.340 -0.007 0.000 0.282 109 L C -0.604 176.192 176.870 -0.122 0.000 1.051 109 L CA -0.087 54.694 54.840 -0.098 0.000 0.804 109 L CB 1.677 43.691 42.059 -0.076 0.000 1.197 109 L HN 0.323 nan 8.230 nan 0.000 0.431 110 V N 5.824 125.633 119.914 -0.175 0.000 2.925 110 V HA 0.690 4.806 4.120 -0.007 0.000 0.311 110 V C -0.686 175.282 176.094 -0.210 0.000 1.104 110 V CA -0.686 61.519 62.300 -0.159 0.000 0.954 110 V CB 2.597 34.353 31.823 -0.112 0.000 1.022 110 V HN 0.869 nan 8.190 nan 0.000 0.427 111 R N 2.344 122.680 120.500 -0.274 0.000 2.673 111 R HA 0.909 5.244 4.340 -0.007 0.000 0.281 111 R C -1.830 174.202 176.300 -0.447 0.000 0.991 111 R CA -0.568 55.298 56.100 -0.390 0.000 0.896 111 R CB 2.539 32.515 30.300 -0.540 0.000 1.201 111 R HN 0.468 nan 8.270 nan 0.000 0.457 112 V N 0.353 120.117 119.914 -0.251 0.000 3.282 112 V HA 0.362 4.478 4.120 -0.007 0.000 0.295 112 V C -0.178 175.945 176.094 0.048 0.000 1.451 112 V CA -0.250 62.005 62.300 -0.075 0.000 1.062 112 V CB 2.186 33.962 31.823 -0.078 0.000 1.128 112 V HN 0.929 nan 8.190 nan 0.000 0.456 113 A N 1.487 124.350 122.820 0.071 0.000 1.935 113 A HA 0.498 4.814 4.320 -0.007 0.000 0.214 113 A C 0.746 178.352 177.584 0.037 0.000 1.178 113 A CA 1.328 53.413 52.037 0.079 0.000 0.640 113 A CB -0.112 18.923 19.000 0.059 0.000 0.825 113 A HN 1.721 nan 8.150 nan 0.000 0.447 114 S N -4.479 111.233 115.700 0.019 0.000 2.578 114 S HA 0.563 5.029 4.470 -0.007 0.000 0.272 114 S C 0.665 175.265 174.600 0.001 0.000 1.145 114 S CA 0.146 58.351 58.200 0.009 0.000 0.835 114 S CB 0.833 64.038 63.200 0.009 0.000 1.104 114 S HN 1.266 nan 8.310 nan 0.000 0.458 115 A N 1.463 124.283 122.820 -0.000 0.000 1.958 115 A HA -0.189 4.127 4.320 -0.007 0.000 0.221 115 A C 2.109 179.693 177.584 -0.000 0.000 1.178 115 A CA 2.497 54.534 52.037 -0.001 0.000 0.642 115 A CB -0.992 18.009 19.000 0.001 0.000 0.816 115 A HN 0.988 nan 8.150 nan 0.000 0.453 116 R N -0.185 120.316 120.500 0.002 0.000 2.073 116 R HA 0.107 4.443 4.340 -0.007 0.000 0.229 116 R C 2.172 178.474 176.300 0.002 0.000 1.120 116 R CA 1.795 57.896 56.100 0.002 0.000 0.967 116 R CB -0.851 29.451 30.300 0.003 0.000 0.862 116 R HN 0.347 nan 8.270 nan 0.000 0.436 117 A N 1.037 123.859 122.820 0.003 0.000 1.917 117 A HA -0.175 4.140 4.320 -0.007 0.000 0.219 117 A C 2.064 179.644 177.584 -0.005 0.000 1.182 117 A CA 1.686 53.724 52.037 0.002 0.000 0.633 117 A CB -0.842 18.163 19.000 0.008 0.000 0.819 117 A HN 0.398 nan 8.150 nan 0.000 0.448 118 L N 0.197 121.414 121.223 -0.010 0.000 2.079 118 L HA -0.193 4.143 4.340 -0.007 0.000 0.210 118 L C 2.326 179.191 176.870 -0.008 0.000 1.081 118 L CA 2.727 57.558 54.840 -0.015 0.000 0.752 118 L CB -0.625 41.425 42.059 -0.015 0.000 0.896 118 L HN 0.671 nan 8.230 nan 0.000 0.433 119 E N -0.988 119.211 120.200 -0.003 0.000 2.106 119 E HA -0.265 4.081 4.350 -0.007 0.000 0.192 119 E C 1.802 178.402 176.600 -0.000 0.000 0.984 119 E CA 1.554 57.954 56.400 0.000 0.000 0.806 119 E CB -0.195 29.506 29.700 0.002 0.000 0.750 119 E HN 0.611 nan 8.360 nan 0.000 0.458 120 D N -0.298 120.102 120.400 -0.001 0.000 2.092 120 D HA -0.182 4.454 4.640 -0.007 0.000 0.193 120 D C 1.882 178.180 176.300 -0.003 0.000 0.994 120 D CA 1.322 55.322 54.000 0.000 0.000 0.828 120 D CB -0.099 40.702 40.800 0.001 0.000 0.963 120 D HN 0.189 nan 8.370 nan 0.000 0.450 121 L N 0.316 121.534 121.223 -0.009 0.000 2.079 121 L HA -0.133 4.203 4.340 -0.007 0.000 0.210 121 L C 1.896 178.757 176.870 -0.015 0.000 1.081 121 L CA 1.505 56.334 54.840 -0.017 0.000 0.752 121 L CB -0.448 41.593 42.059 -0.029 0.000 0.896 121 L HN 0.195 nan 8.230 nan 0.000 0.433 122 L N -1.329 119.889 121.223 -0.009 0.000 2.005 122 L HA -0.226 4.110 4.340 -0.007 0.000 0.207 122 L C 2.634 179.504 176.870 -0.000 0.000 1.072 122 L CA 1.448 56.285 54.840 -0.004 0.000 0.744 122 L CB -0.595 41.465 42.059 0.002 0.000 0.895 122 L HN 0.335 nan 8.230 nan 0.000 0.433 123 Q N 0.498 120.299 119.800 0.002 0.000 2.118 123 Q HA -0.303 4.033 4.340 -0.007 0.000 0.211 123 Q C 2.239 178.242 176.000 0.005 0.000 0.998 123 Q CA 2.112 57.918 55.803 0.005 0.000 0.872 123 Q CB -0.239 28.502 28.738 0.005 0.000 0.925 123 Q HN 0.221 nan 8.270 nan 0.000 0.414 124 R N -0.617 119.885 120.500 0.003 0.000 2.075 124 R HA -0.079 4.257 4.340 -0.007 0.000 0.232 124 R C 2.305 178.604 176.300 -0.003 0.000 1.126 124 R CA 1.473 57.576 56.100 0.006 0.000 0.963 124 R CB -0.303 30.001 30.300 0.006 0.000 0.858 124 R HN 0.417 nan 8.270 nan 0.000 0.435 125 I N 0.503 121.064 120.570 -0.015 0.000 2.127 125 I HA -0.310 3.856 4.170 -0.007 0.000 0.241 125 I C 2.529 178.641 176.117 -0.008 0.000 1.075 125 I CA 1.441 62.727 61.300 -0.024 0.000 1.334 125 I CB -0.273 37.710 38.000 -0.027 0.000 1.040 125 I HN 0.203 nan 8.210 nan 0.000 0.405 126 R N 0.237 120.738 120.500 0.002 0.000 2.103 126 R HA -0.188 4.148 4.340 -0.007 0.000 0.242 126 R C 2.380 178.686 176.300 0.010 0.000 1.142 126 R CA 2.238 58.343 56.100 0.009 0.000 0.960 126 R CB -0.834 29.473 30.300 0.011 0.000 0.858 126 R HN 0.549 nan 8.270 nan 0.000 0.439 127 T N -2.593 111.967 114.554 0.011 0.000 2.978 127 T HA -0.096 4.250 4.350 -0.007 0.000 0.262 127 T C 2.050 176.761 174.700 0.019 0.000 1.063 127 T CA 1.469 63.577 62.100 0.014 0.000 1.140 127 T CB -0.226 68.650 68.868 0.015 0.000 0.886 127 T HN 0.285 nan 8.240 nan 0.000 0.470 128 T N 1.418 115.985 114.554 0.021 0.000 2.809 128 T HA 0.382 4.728 4.350 -0.007 0.000 0.260 128 T C 1.060 175.771 174.700 0.019 0.000 1.039 128 T CA 0.614 62.734 62.100 0.033 0.000 1.141 128 T CB -0.759 68.153 68.868 0.073 0.000 0.869 128 T HN 0.629 nan 8.240 nan 0.000 0.437 129 A N 1.800 124.618 122.820 -0.004 0.000 2.246 129 A HA 0.505 4.821 4.320 -0.007 0.000 0.291 129 A C 0.420 178.009 177.584 0.008 0.000 1.103 129 A CA -0.540 51.492 52.037 -0.008 0.000 0.844 129 A CB 0.169 19.149 19.000 -0.032 0.000 1.136 129 A HN 0.658 nan 8.150 nan 0.000 0.500 130 N N 0.332 119.042 118.700 0.017 0.000 3.091 130 N HA 0.330 5.066 4.740 -0.007 0.000 0.255 130 N C -0.909 174.618 175.510 0.029 0.000 1.204 130 N CA -0.166 52.896 53.050 0.021 0.000 0.990 130 N CB 0.414 38.912 38.487 0.019 0.000 1.260 130 N HN 0.549 nan 8.380 nan 0.000 0.502 131 V N 0.224 120.155 119.914 0.028 0.000 2.815 131 V HA 0.677 4.793 4.120 -0.007 0.000 0.314 131 V C 0.119 176.234 176.094 0.036 0.000 1.064 131 V CA -1.287 61.038 62.300 0.042 0.000 0.952 131 V CB 1.497 33.351 31.823 0.052 0.000 1.020 131 V HN 0.514 nan 8.190 nan 0.000 0.439 132 R N 1.168 121.692 120.500 0.040 0.000 2.459 132 R HA 0.743 5.079 4.340 -0.007 0.000 0.281 132 R C -0.153 176.171 176.300 0.040 0.000 1.050 132 R CA 0.099 56.219 56.100 0.034 0.000 1.055 132 R CB 1.243 31.559 30.300 0.028 0.000 1.045 132 R HN 0.942 nan 8.270 nan 0.000 0.495 133 T N -0.117 114.457 114.554 0.034 0.000 2.856 133 T HA 0.450 4.796 4.350 -0.007 0.000 0.283 133 T C -0.458 174.264 174.700 0.037 0.000 1.008 133 T CA -1.121 61.002 62.100 0.038 0.000 0.997 133 T CB 1.530 70.416 68.868 0.030 0.000 0.992 133 T HN 0.786 nan 8.240 nan 0.000 0.454 134 R N 1.728 122.255 120.500 0.045 0.000 2.502 134 R HA 0.575 4.910 4.340 -0.007 0.000 0.298 134 R C -1.015 175.318 176.300 0.055 0.000 1.018 134 R CA -0.447 55.678 56.100 0.041 0.000 0.899 134 R CB 1.283 31.603 30.300 0.034 0.000 1.181 134 R HN 0.942 nan 8.270 nan 0.000 0.444 135 S N 1.802 117.533 115.700 0.052 0.000 2.566 135 S HA 0.608 5.074 4.470 -0.007 0.000 0.298 135 S C -0.748 173.897 174.600 0.075 0.000 1.083 135 S CA -0.706 57.536 58.200 0.070 0.000 0.978 135 S CB 2.191 65.423 63.200 0.054 0.000 1.073 135 S HN 0.455 nan 8.310 nan 0.000 0.491 136 T N 2.255 116.881 114.554 0.119 0.000 2.809 136 T HA 0.498 4.844 4.350 -0.007 0.000 0.284 136 T C -0.331 174.453 174.700 0.140 0.000 0.992 136 T CA -0.405 61.778 62.100 0.139 0.000 0.957 136 T CB 0.481 69.463 68.868 0.190 0.000 0.942 136 T HN 0.612 nan 8.240 nan 0.000 0.439 137 I N 3.407 124.030 120.570 0.089 0.000 2.396 137 I HA 0.391 4.556 4.170 -0.007 0.000 0.292 137 I C 0.087 176.238 176.117 0.057 0.000 0.999 137 I CA -0.833 60.495 61.300 0.047 0.000 1.310 137 I CB 1.190 39.205 38.000 0.025 0.000 1.404 137 I HN 0.462 nan 8.210 nan 0.000 0.496 138 I N 6.892 127.466 120.570 0.007 0.000 2.337 138 I HA 0.105 4.271 4.170 -0.007 0.000 0.291 138 I C 0.999 177.115 176.117 -0.001 0.000 1.046 138 I CA -0.198 61.109 61.300 0.012 0.000 1.324 138 I CB 1.084 39.040 38.000 -0.073 0.000 1.409 138 I HN 0.625 nan 8.210 nan 0.000 0.494 139 L N 4.995 126.232 121.223 0.023 0.000 2.068 139 L HA 0.039 4.375 4.340 -0.007 0.000 0.204 139 L C 0.689 177.532 176.870 -0.046 0.000 1.076 139 L CA 1.050 55.892 54.840 0.004 0.000 0.753 139 L CB -0.293 41.786 42.059 0.034 0.000 0.910 139 L HN 0.639 nan 8.230 nan 0.000 0.439 140 N N -1.652 117.009 118.700 -0.065 0.000 2.367 140 N HA 0.189 4.925 4.740 -0.007 0.000 0.278 140 N C -1.295 174.070 175.510 -0.242 0.000 1.117 140 N CA -0.331 52.585 53.050 -0.222 0.000 0.867 140 N CB 1.868 40.118 38.487 -0.394 0.000 1.649 140 N HN -0.257 nan 8.380 nan 0.000 0.479 141 T N 3.665 118.059 114.554 -0.267 0.000 2.733 141 T HA 0.315 4.660 4.350 -0.007 0.000 0.294 141 T C 0.860 175.387 174.700 -0.288 0.000 0.956 141 T CA -0.101 61.894 62.100 -0.175 0.000 0.987 141 T CB 0.065 68.879 68.868 -0.090 0.000 0.920 141 T HN 0.365 nan 8.240 nan 0.000 0.470 142 F N 1.927 121.793 119.950 -0.140 0.000 2.219 142 F HA 0.210 4.732 4.527 -0.008 0.000 0.294 142 F C 0.498 176.332 175.800 0.056 0.000 1.086 142 F CA 0.234 58.177 58.000 -0.096 0.000 1.330 142 F CB 0.132 39.015 39.000 -0.196 0.000 1.047 142 F HN 0.633 nan 8.300 nan 0.000 0.495 143 Y N -3.744 116.669 120.300 0.188 0.000 2.677 143 Y HA 0.579 5.126 4.550 -0.005 0.000 0.334 143 Y C -0.628 175.333 175.900 0.102 0.000 1.196 143 Y CA -2.151 56.016 58.100 0.112 0.000 1.059 143 Y CB 1.105 39.628 38.460 0.106 0.000 1.315 143 Y HN -0.317 nan 8.280 nan 0.000 0.455 144 S N 0.539 116.406 115.700 0.279 0.000 2.543 144 S HA 0.411 4.876 4.470 -0.007 0.000 0.273 144 S C -1.140 173.557 174.600 0.161 0.000 1.152 144 S CA -0.275 58.026 58.200 0.169 0.000 0.910 144 S CB 0.795 64.060 63.200 0.108 0.000 1.105 144 S HN 0.917 nan 8.310 nan 0.000 0.465 145 D N 1.715 122.200 120.400 0.141 0.000 2.955 145 D HA -0.152 4.484 4.640 -0.007 0.000 0.226 145 D C -0.258 176.109 176.300 0.112 0.000 1.178 145 D CA 0.855 54.925 54.000 0.116 0.000 0.808 145 D CB -0.740 40.114 40.800 0.089 0.000 1.099 145 D HN 0.672 nan 8.370 nan 0.000 0.421 146 R N 1.241 121.821 120.500 0.134 0.000 2.540 146 R HA 0.083 4.419 4.340 -0.007 0.000 0.317 146 R C 0.585 176.945 176.300 0.100 0.000 1.233 146 R CA 0.269 56.427 56.100 0.096 0.000 1.003 146 R CB -0.083 30.259 30.300 0.070 0.000 1.034 146 R HN 0.315 nan 8.270 nan 0.000 0.483 147 Q N 2.017 121.868 119.800 0.086 0.000 2.289 147 Q HA -0.024 4.312 4.340 -0.007 0.000 0.273 147 Q C -0.359 175.707 176.000 0.110 0.000 1.029 147 Q CA 0.402 56.256 55.803 0.086 0.000 0.896 147 Q CB 0.535 29.302 28.738 0.048 0.000 1.182 147 Q HN 0.411 nan 8.270 nan 0.000 0.385 148 H N 2.566 121.647 119.070 0.018 0.000 2.466 148 H HA 0.464 5.016 4.556 -0.007 0.000 0.338 148 H C -1.475 173.858 175.328 0.009 0.000 1.091 148 H CA -0.818 55.237 56.048 0.011 0.000 1.207 148 H CB 0.545 30.313 29.762 0.011 0.000 1.466 148 H HN 0.465 nan 8.280 nan 0.000 0.493 149 I N 8.252 128.488 120.570 -0.556 0.000 2.390 149 I HA 0.266 4.432 4.170 -0.007 0.000 0.283 149 I C -1.817 173.966 176.117 -0.556 0.000 1.016 149 I CA -1.760 59.279 61.300 -0.436 0.000 1.151 149 I CB 1.023 38.918 38.000 -0.175 0.000 1.293 149 I HN 0.676 nan 8.210 nan 0.000 0.458 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 62.953 63.100 -0.244 0.000 0.800 150 P CB 0.000 31.650 31.700 -0.083 0.000 0.726