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 2iv1_1_F DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYQFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI ISAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE LPTKPF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 I N 4.736 125.311 120.570 0.008 0.000 2.815 2 I HA 0.127 4.299 4.170 0.004 0.000 0.291 2 I C -0.624 175.499 176.117 0.009 0.000 1.209 2 I CA 0.737 62.043 61.300 0.011 0.000 1.431 2 I CB 0.282 38.288 38.000 0.011 0.000 1.351 2 I HN 0.612 nan 8.210 nan 0.000 0.585 3 Q N 6.089 125.896 119.800 0.010 0.000 2.372 3 Q HA 0.484 4.826 4.340 0.004 0.000 0.273 3 Q C -1.112 174.893 176.000 0.008 0.000 1.078 3 Q CA -0.741 55.067 55.803 0.008 0.000 0.806 3 Q CB 2.158 30.900 28.738 0.008 0.000 1.332 3 Q HN 0.750 nan 8.270 nan 0.000 0.435 4 S N 0.886 116.589 115.700 0.005 0.000 2.599 4 S HA 0.646 5.118 4.470 0.004 0.000 0.287 4 S C -0.489 174.112 174.600 0.001 0.000 1.105 4 S CA -0.888 57.314 58.200 0.004 0.000 0.899 4 S CB 2.401 65.603 63.200 0.003 0.000 1.100 4 S HN 0.366 nan 8.310 nan 0.000 0.482 5 Q N 0.768 120.568 119.800 -0.001 0.000 2.215 5 Q HA 0.518 4.860 4.340 0.004 0.000 0.256 5 Q C 0.581 176.579 176.000 -0.004 0.000 0.972 5 Q CA -0.547 55.254 55.803 -0.003 0.000 0.889 5 Q CB 1.751 30.486 28.738 -0.005 0.000 1.281 5 Q HN 0.931 nan 8.270 nan 0.000 0.456 6 I N -2.543 118.025 120.570 -0.004 0.000 4.439 6 I HA 0.357 4.530 4.170 0.004 0.000 0.331 6 I C 0.080 176.194 176.117 -0.006 0.000 1.345 6 I CA -0.232 61.065 61.300 -0.005 0.000 1.193 6 I CB 0.715 38.712 38.000 -0.004 0.000 1.221 6 I HN 0.222 nan 8.210 nan 0.000 0.429 7 N N 2.432 121.129 118.700 -0.006 0.000 2.491 7 N HA 0.270 5.012 4.740 0.004 0.000 0.274 7 N C 0.911 176.417 175.510 -0.008 0.000 1.023 7 N CA -0.765 52.282 53.050 -0.006 0.000 0.902 7 N CB 1.407 39.891 38.487 -0.005 0.000 1.267 7 N HN 0.312 nan 8.380 nan 0.000 0.503 8 R N 2.698 123.192 120.500 -0.010 0.000 2.193 8 R HA -0.034 4.308 4.340 0.004 0.000 0.229 8 R C 0.245 176.538 176.300 -0.010 0.000 1.110 8 R CA 0.925 57.018 56.100 -0.012 0.000 0.988 8 R CB -0.246 30.045 30.300 -0.015 0.000 0.871 8 R HN 0.337 nan 8.270 nan 0.000 0.458 9 N N 1.195 119.890 118.700 -0.008 0.000 2.289 9 N HA -0.082 4.660 4.740 0.004 0.000 0.184 9 N C 1.641 177.148 175.510 -0.005 0.000 1.016 9 N CA 0.966 54.013 53.050 -0.006 0.000 0.872 9 N CB -0.078 38.406 38.487 -0.005 0.000 0.973 9 N HN 0.240 nan 8.380 nan 0.000 0.433 10 I N 1.166 121.733 120.570 -0.005 0.000 2.142 10 I HA -0.185 3.987 4.170 0.004 0.000 0.240 10 I C 2.119 178.233 176.117 -0.004 0.000 1.078 10 I CA 1.159 62.457 61.300 -0.004 0.000 1.343 10 I CB -0.752 37.245 38.000 -0.003 0.000 1.046 10 I HN 0.099 nan 8.210 nan 0.000 0.405 11 R N 0.499 120.995 120.500 -0.007 0.000 2.148 11 R HA 0.012 4.355 4.340 0.004 0.000 0.223 11 R C 2.265 178.560 176.300 -0.009 0.000 1.088 11 R CA 0.684 56.779 56.100 -0.009 0.000 0.985 11 R CB -0.507 29.784 30.300 -0.015 0.000 0.880 11 R HN 0.413 nan 8.270 nan 0.000 0.451 12 L N 0.421 121.639 121.223 -0.009 0.000 2.109 12 L HA -0.136 4.206 4.340 0.004 0.000 0.207 12 L C 1.686 178.556 176.870 -0.000 0.000 1.086 12 L CA 1.049 55.885 54.840 -0.006 0.000 0.760 12 L CB -0.384 41.670 42.059 -0.008 0.000 0.910 12 L HN 0.017 nan 8.230 nan 0.000 0.437 13 D N 0.172 120.572 120.400 -0.000 0.000 2.144 13 D HA -0.178 4.464 4.640 0.004 0.000 0.199 13 D C 2.046 178.348 176.300 0.004 0.000 0.984 13 D CA 0.988 54.990 54.000 0.002 0.000 0.834 13 D CB -0.102 40.698 40.800 0.001 0.000 0.955 13 D HN 0.104 nan 8.370 nan 0.000 0.465 14 L N 0.992 122.217 121.223 0.003 0.000 2.046 14 L HA -0.090 4.252 4.340 0.004 0.000 0.208 14 L C 2.095 178.972 176.870 0.011 0.000 1.077 14 L CA 1.784 56.628 54.840 0.005 0.000 0.747 14 L CB -0.908 41.153 42.059 0.003 0.000 0.896 14 L HN -0.021 nan 8.230 nan 0.000 0.432 15 A N -0.546 122.281 122.820 0.011 0.000 1.883 15 A HA -0.258 4.064 4.320 0.004 0.000 0.217 15 A C 1.996 179.598 177.584 0.030 0.000 1.186 15 A CA 2.038 54.089 52.037 0.023 0.000 0.624 15 A CB -0.964 18.045 19.000 0.015 0.000 0.822 15 A HN 0.573 nan 8.150 nan 0.000 0.444 16 D N 0.149 120.561 120.400 0.021 0.000 2.123 16 D HA -0.108 4.534 4.640 0.004 0.000 0.196 16 D C 2.229 178.539 176.300 0.016 0.000 0.992 16 D CA 1.618 55.630 54.000 0.020 0.000 0.833 16 D CB -0.570 40.239 40.800 0.014 0.000 0.954 16 D HN 0.457 nan 8.370 nan 0.000 0.455 17 A N 0.906 123.733 122.820 0.012 0.000 1.902 17 A HA -0.151 4.171 4.320 0.004 0.000 0.217 17 A C 2.420 180.008 177.584 0.007 0.000 1.181 17 A CA 0.960 53.001 52.037 0.007 0.000 0.623 17 A CB -0.769 18.235 19.000 0.006 0.000 0.818 17 A HN 0.189 nan 8.150 nan 0.000 0.443 18 I N -0.334 120.244 120.570 0.014 0.000 2.226 18 I HA -0.264 3.909 4.170 0.004 0.000 0.245 18 I C 2.333 178.454 176.117 0.008 0.000 1.100 18 I CA 1.152 62.461 61.300 0.015 0.000 1.374 18 I CB -0.277 37.743 38.000 0.034 0.000 1.057 18 I HN 0.304 nan 8.210 nan 0.000 0.413 19 L N -0.311 120.926 121.223 0.025 0.000 2.093 19 L HA -0.203 4.139 4.340 0.004 0.000 0.208 19 L C 2.519 179.385 176.870 -0.007 0.000 1.085 19 L CA 0.749 55.601 54.840 0.019 0.000 0.755 19 L CB -0.451 41.642 42.059 0.057 0.000 0.904 19 L HN 0.289 nan 8.230 nan 0.000 0.435 20 L N -0.670 120.552 121.223 -0.002 0.000 2.027 20 L HA -0.189 4.153 4.340 0.004 0.000 0.206 20 L C 2.757 179.615 176.870 -0.019 0.000 1.074 20 L CA 1.939 56.774 54.840 -0.008 0.000 0.745 20 L CB -0.603 41.455 42.059 -0.003 0.000 0.898 20 L HN 0.147 nan 8.230 nan 0.000 0.433 21 S N -0.571 115.118 115.700 -0.019 0.000 2.353 21 S HA -0.320 4.152 4.470 0.004 0.000 0.222 21 S C 2.236 176.811 174.600 -0.043 0.000 1.035 21 S CA 1.948 60.133 58.200 -0.025 0.000 1.025 21 S CB -0.441 62.746 63.200 -0.020 0.000 0.902 21 S HN 0.539 nan 8.310 nan 0.000 0.440 22 K N 0.511 120.873 120.400 -0.062 0.000 2.074 22 K HA -0.122 4.200 4.320 0.004 0.000 0.209 22 K C 2.122 178.661 176.600 -0.101 0.000 1.048 22 K CA 1.470 57.692 56.287 -0.109 0.000 0.926 22 K CB -0.573 31.819 32.500 -0.180 0.000 0.713 22 K HN 0.419 nan 8.250 nan 0.000 0.444 23 A N 1.147 123.923 122.820 -0.074 0.000 1.930 23 A HA -0.127 4.195 4.320 0.004 0.000 0.217 23 A C 1.885 179.444 177.584 -0.042 0.000 1.175 23 A CA 1.520 53.523 52.037 -0.056 0.000 0.627 23 A CB -0.303 18.677 19.000 -0.034 0.000 0.815 23 A HN 0.325 nan 8.150 nan 0.000 0.443 24 K N -0.100 120.279 120.400 -0.034 0.000 2.097 24 K HA -0.101 4.221 4.320 0.004 0.000 0.206 24 K C 1.523 178.106 176.600 -0.029 0.000 1.049 24 K CA 1.529 57.800 56.287 -0.026 0.000 0.933 24 K CB -0.114 32.373 32.500 -0.021 0.000 0.717 24 K HN 0.402 nan 8.250 nan 0.000 0.442 25 K N 0.646 121.023 120.400 -0.039 0.000 2.444 25 K HA -0.043 4.279 4.320 0.004 0.000 0.193 25 K C -0.217 176.355 176.600 -0.046 0.000 1.024 25 K CA 0.215 56.479 56.287 -0.039 0.000 1.077 25 K CB 0.189 32.664 32.500 -0.042 0.000 0.833 25 K HN 0.026 nan 8.250 nan 0.000 0.517 26 D N 1.077 121.446 120.400 -0.052 0.000 2.686 26 D HA -0.169 4.473 4.640 0.004 0.000 0.235 26 D C -1.208 175.050 176.300 -0.069 0.000 1.160 26 D CA 0.446 54.413 54.000 -0.054 0.000 0.645 26 D CB -0.631 40.147 40.800 -0.036 0.000 1.039 26 D HN -0.062 nan 8.370 nan 0.000 0.423 27 L N 0.415 121.577 121.223 -0.102 0.000 2.360 27 L HA 0.572 4.915 4.340 0.004 0.000 0.271 27 L C 0.947 177.705 176.870 -0.186 0.000 1.057 27 L CA -0.687 54.081 54.840 -0.121 0.000 0.803 27 L CB 1.512 43.495 42.059 -0.127 0.000 1.207 27 L HN 0.255 nan 8.230 nan 0.000 0.445 28 S N 0.250 115.857 115.700 -0.155 0.000 2.651 28 S HA 0.450 4.922 4.470 0.004 0.000 0.291 28 S C 1.056 175.537 174.600 -0.199 0.000 1.141 28 S CA -0.500 57.603 58.200 -0.163 0.000 1.027 28 S CB 0.568 63.746 63.200 -0.037 0.000 1.043 28 S HN 0.373 nan 8.310 nan 0.000 0.530 29 F N 1.002 120.956 119.950 0.006 0.000 2.171 29 F HA -0.030 4.499 4.527 0.004 0.000 0.300 29 F C 2.829 178.635 175.800 0.010 0.000 1.090 29 F CA 1.385 59.389 58.000 0.006 0.000 1.293 29 F CB -0.728 38.274 39.000 0.004 0.000 1.013 29 F HN 0.794 nan 8.300 nan 0.000 0.486 30 A N 0.760 123.678 122.820 0.164 0.000 1.865 30 A HA -0.280 4.043 4.320 0.004 0.000 0.217 30 A C 2.183 179.805 177.584 0.063 0.000 1.191 30 A CA 2.111 54.207 52.037 0.098 0.000 0.623 30 A CB -0.993 18.048 19.000 0.070 0.000 0.826 30 A HN 0.574 nan 8.150 nan 0.000 0.444 31 E N -0.290 119.930 120.200 0.033 0.000 2.152 31 E HA -0.120 4.232 4.350 0.004 0.000 0.192 31 E C 1.877 178.488 176.600 0.017 0.000 0.983 31 E CA 1.172 57.581 56.400 0.015 0.000 0.818 31 E CB -0.448 29.249 29.700 -0.005 0.000 0.758 31 E HN 0.617 nan 8.360 nan 0.000 0.467 32 I N 1.883 122.464 120.570 0.018 0.000 2.226 32 I HA -0.238 3.934 4.170 0.004 0.000 0.245 32 I C 2.692 178.845 176.117 0.059 0.000 1.100 32 I CA 1.358 62.676 61.300 0.030 0.000 1.374 32 I CB -0.256 37.761 38.000 0.028 0.000 1.057 32 I HN 0.233 nan 8.210 nan 0.000 0.413 33 A N -0.422 122.449 122.820 0.084 0.000 1.968 33 A HA -0.161 4.162 4.320 0.004 0.000 0.217 33 A C 1.059 178.679 177.584 0.060 0.000 1.169 33 A CA 0.575 52.663 52.037 0.086 0.000 0.638 33 A CB -0.558 18.504 19.000 0.103 0.000 0.812 33 A HN 0.395 nan 8.150 nan 0.000 0.446 34 D N -1.021 119.408 120.400 0.048 0.000 2.487 34 D HA 0.348 4.991 4.640 0.004 0.000 0.243 34 D C 1.199 177.515 176.300 0.028 0.000 1.154 34 D CA 1.756 55.776 54.000 0.034 0.000 0.876 34 D CB 0.124 40.940 40.800 0.026 0.000 1.161 34 D HN 0.588 nan 8.370 nan 0.000 0.478 35 G N 2.483 111.297 108.800 0.024 0.000 2.213 35 G HA2 -0.318 3.644 3.960 0.004 0.000 0.226 35 G HA3 -0.318 3.644 3.960 0.004 0.000 0.226 35 G C 1.131 176.045 174.900 0.023 0.000 0.992 35 G CA 0.736 45.848 45.100 0.020 0.000 0.632 35 G HN 0.772 nan 8.290 nan 0.000 0.511 36 T N -1.364 113.209 114.554 0.032 0.000 3.067 36 T HA 0.399 4.751 4.350 0.004 0.000 0.261 36 T C 2.573 177.288 174.700 0.025 0.000 1.110 36 T CA 1.787 63.908 62.100 0.037 0.000 1.113 36 T CB 0.057 68.962 68.868 0.061 0.000 0.917 36 T HN 2.232 nan 8.240 nan 0.000 0.499 37 G N 1.186 109.997 108.800 0.018 0.000 2.189 37 G HA2 -0.217 3.745 3.960 0.004 0.000 0.267 37 G HA3 -0.217 3.745 3.960 0.004 0.000 0.267 37 G C -0.082 174.815 174.900 -0.005 0.000 0.975 37 G CA 0.480 45.582 45.100 0.003 0.000 0.644 37 G HN 0.651 nan 8.290 nan 0.000 0.537 38 L N 0.139 121.374 121.223 0.019 0.000 2.330 38 L HA 0.808 5.150 4.340 0.004 0.000 0.271 38 L C 0.953 177.859 176.870 0.060 0.000 1.013 38 L CA -0.801 54.053 54.840 0.023 0.000 0.816 38 L CB 1.815 43.931 42.059 0.095 0.000 1.287 38 L HN 0.235 nan 8.230 nan 0.000 0.435 39 A N 0.909 123.764 122.820 0.058 0.000 2.462 39 A HA 0.062 4.384 4.320 0.004 0.000 0.243 39 A C 1.145 178.795 177.584 0.110 0.000 1.076 39 A CA -0.065 52.012 52.037 0.066 0.000 0.773 39 A CB 0.284 19.312 19.000 0.047 0.000 1.010 39 A HN 0.969 nan 8.150 nan 0.000 0.493 40 E N 1.758 122.003 120.200 0.075 0.000 2.097 40 E HA -0.242 4.111 4.350 0.004 0.000 0.196 40 E C 2.027 178.654 176.600 0.045 0.000 1.000 40 E CA 1.555 57.999 56.400 0.074 0.000 0.804 40 E CB -0.135 29.602 29.700 0.061 0.000 0.740 40 E HN 0.824 nan 8.360 nan 0.000 0.454 41 A N 0.377 123.217 122.820 0.033 0.000 1.902 41 A HA -0.176 4.146 4.320 0.004 0.000 0.217 41 A C 1.953 179.546 177.584 0.015 0.000 1.181 41 A CA 1.236 53.269 52.037 -0.006 0.000 0.623 41 A CB -0.784 18.215 19.000 -0.002 0.000 0.818 41 A HN 0.471 nan 8.150 nan 0.000 0.443 42 F N 0.561 120.491 119.950 -0.033 0.000 2.084 42 F HA -0.134 4.396 4.527 0.005 0.000 0.296 42 F C 2.321 178.114 175.800 -0.012 0.000 1.111 42 F CA 2.006 59.995 58.000 -0.018 0.000 1.224 42 F CB -0.301 38.693 39.000 -0.011 0.000 0.991 42 F HN 0.027 nan 8.300 nan 0.000 0.471 43 V N -0.185 119.795 119.914 0.110 0.000 2.332 43 V HA -0.335 3.787 4.120 0.004 0.000 0.248 43 V C 2.301 178.369 176.094 -0.043 0.000 1.055 43 V CA 2.419 64.748 62.300 0.048 0.000 1.038 43 V CB -1.235 30.666 31.823 0.130 0.000 0.651 43 V HN 0.433 nan 8.190 nan 0.000 0.450 44 T N 0.483 115.000 114.554 -0.061 0.000 2.708 44 T HA -0.183 4.169 4.350 0.004 0.000 0.266 44 T C 2.093 176.662 174.700 -0.218 0.000 1.037 44 T CA 1.689 63.685 62.100 -0.173 0.000 1.146 44 T CB -0.505 68.133 68.868 -0.382 0.000 0.865 44 T HN 0.580 nan 8.240 nan 0.000 0.435 45 A N 1.501 124.177 122.820 -0.241 0.000 1.908 45 A HA 0.064 4.387 4.320 0.004 0.000 0.218 45 A C 2.643 180.075 177.584 -0.253 0.000 1.181 45 A CA 2.000 53.887 52.037 -0.249 0.000 0.627 45 A CB -1.137 17.707 19.000 -0.259 0.000 0.818 45 A HN 0.525 nan 8.150 nan 0.000 0.445 46 A N -0.163 122.460 122.820 -0.328 0.000 1.877 46 A HA -0.054 4.268 4.320 0.004 0.000 0.216 46 A C 2.151 179.667 177.584 -0.112 0.000 1.186 46 A CA 1.476 53.361 52.037 -0.253 0.000 0.620 46 A CB -0.676 18.158 19.000 -0.277 0.000 0.822 46 A HN 0.483 nan 8.150 nan 0.000 0.443 47 L N -0.702 120.485 121.223 -0.060 0.000 2.081 47 L HA -0.183 4.159 4.340 0.004 0.000 0.212 47 L C 1.922 178.793 176.870 0.001 0.000 1.080 47 L CA 1.084 55.932 54.840 0.013 0.000 0.754 47 L CB -0.510 41.618 42.059 0.114 0.000 0.893 47 L HN 0.366 nan 8.230 nan 0.000 0.433 48 L N -0.486 120.711 121.223 -0.043 0.000 2.612 48 L HA 0.177 4.519 4.340 0.004 0.000 0.230 48 L C 1.293 178.130 176.870 -0.055 0.000 1.140 48 L CA 0.444 55.257 54.840 -0.045 0.000 0.896 48 L CB -0.318 41.691 42.059 -0.084 0.000 1.065 48 L HN 0.492 nan 8.230 nan 0.000 0.447 49 G N -0.098 108.664 108.800 -0.063 0.000 2.132 49 G HA2 -0.230 3.732 3.960 0.004 0.000 0.234 49 G HA3 -0.230 3.732 3.960 0.004 0.000 0.234 49 G C 0.701 175.557 174.900 -0.073 0.000 0.989 49 G CA -0.020 45.046 45.100 -0.057 0.000 0.676 49 G HN 0.355 nan 8.290 nan 0.000 0.522 50 Q N -0.852 118.883 119.800 -0.107 0.000 2.217 50 Q HA 0.252 4.594 4.340 0.004 0.000 0.217 50 Q C 0.813 176.728 176.000 -0.141 0.000 0.844 50 Q CA 0.682 56.420 55.803 -0.109 0.000 0.957 50 Q CB 0.842 29.515 28.738 -0.108 0.000 1.127 50 Q HN 0.674 nan 8.270 nan 0.000 0.503 51 Q N -0.551 119.126 119.800 -0.204 0.000 2.511 51 Q HA 0.699 5.042 4.340 0.004 0.000 0.289 51 Q C -1.292 174.609 176.000 -0.165 0.000 1.021 51 Q CA -0.664 54.983 55.803 -0.261 0.000 0.785 51 Q CB 2.077 30.367 28.738 -0.747 0.000 1.472 51 Q HN 0.051 nan 8.270 nan 0.000 0.411 52 A N 1.533 124.327 122.820 -0.044 0.000 2.290 52 A HA 0.660 4.982 4.320 0.004 0.000 0.310 52 A C -0.419 177.238 177.584 0.122 0.000 1.202 52 A CA -0.488 51.569 52.037 0.034 0.000 0.837 52 A CB 0.288 19.331 19.000 0.072 0.000 1.139 52 A HN 0.562 nan 8.150 nan 0.000 0.509 53 L N 3.612 124.889 121.223 0.090 0.000 2.326 53 L HA 0.323 4.665 4.340 0.004 0.000 0.278 53 L C -2.001 174.937 176.870 0.115 0.000 1.092 53 L CA -1.860 53.069 54.840 0.149 0.000 0.810 53 L CB 1.048 43.165 42.059 0.096 0.000 1.153 53 L HN 0.470 nan 8.230 nan 0.000 0.439 54 P HA -0.006 nan 4.420 nan 0.000 0.269 54 P C 0.231 177.562 177.300 0.051 0.000 1.217 54 P CA -0.085 63.054 63.100 0.066 0.000 0.783 54 P CB 0.713 32.441 31.700 0.047 0.000 0.898 55 A N 1.827 124.668 122.820 0.035 0.000 1.917 55 A HA -0.245 4.077 4.320 0.004 0.000 0.219 55 A C 1.756 179.356 177.584 0.027 0.000 1.182 55 A CA 2.142 54.196 52.037 0.028 0.000 0.633 55 A CB -1.347 17.666 19.000 0.020 0.000 0.819 55 A HN 0.500 nan 8.150 nan 0.000 0.448 56 D N -0.146 120.269 120.400 0.025 0.000 2.117 56 D HA -0.034 4.608 4.640 0.004 0.000 0.197 56 D C 2.258 178.576 176.300 0.029 0.000 0.987 56 D CA 1.570 55.583 54.000 0.023 0.000 0.829 56 D CB -0.485 40.326 40.800 0.018 0.000 0.961 56 D HN 0.428 nan 8.370 nan 0.000 0.460 57 A N 0.960 123.805 122.820 0.041 0.000 1.902 57 A HA -0.041 4.281 4.320 0.004 0.000 0.217 57 A C 2.301 179.915 177.584 0.049 0.000 1.181 57 A CA 2.195 54.264 52.037 0.053 0.000 0.623 57 A CB -0.723 18.326 19.000 0.082 0.000 0.818 57 A HN 0.232 nan 8.150 nan 0.000 0.443 58 A N -0.129 122.719 122.820 0.046 0.000 1.877 58 A HA -0.184 4.138 4.320 0.004 0.000 0.216 58 A C 2.255 179.856 177.584 0.027 0.000 1.186 58 A CA 1.592 53.651 52.037 0.036 0.000 0.620 58 A CB -0.504 18.516 19.000 0.032 0.000 0.822 58 A HN 0.542 nan 8.150 nan 0.000 0.443 59 R N -1.350 119.164 120.500 0.024 0.000 2.096 59 R HA -0.109 4.233 4.340 0.004 0.000 0.235 59 R C 2.064 178.375 176.300 0.017 0.000 1.127 59 R CA 1.336 57.447 56.100 0.018 0.000 0.968 59 R CB -0.525 29.784 30.300 0.015 0.000 0.861 59 R HN 0.444 nan 8.270 nan 0.000 0.440 60 L N 0.688 121.923 121.223 0.021 0.000 1.994 60 L HA -0.157 4.186 4.340 0.004 0.000 0.208 60 L C 2.431 179.313 176.870 0.020 0.000 1.071 60 L CA 1.624 56.477 54.840 0.020 0.000 0.745 60 L CB -0.648 41.426 42.059 0.025 0.000 0.892 60 L HN 0.092 nan 8.230 nan 0.000 0.431 61 V N -2.621 117.309 119.914 0.027 0.000 2.515 61 V HA -0.041 4.081 4.120 0.004 0.000 0.250 61 V C 2.307 178.411 176.094 0.016 0.000 1.058 61 V CA 1.618 63.934 62.300 0.025 0.000 1.064 61 V CB -1.860 29.986 31.823 0.039 0.000 0.675 61 V HN 0.404 nan 8.190 nan 0.000 0.461 62 G N 0.172 108.982 108.800 0.016 0.000 2.440 62 G HA2 -0.194 3.768 3.960 0.004 0.000 0.218 62 G HA3 -0.194 3.768 3.960 0.004 0.000 0.218 62 G C 1.758 176.662 174.900 0.006 0.000 1.154 62 G CA 1.424 46.531 45.100 0.011 0.000 0.767 62 G HN 0.928 nan 8.290 nan 0.000 0.552 63 A N 0.836 123.660 122.820 0.007 0.000 1.877 63 A HA -0.025 4.297 4.320 0.004 0.000 0.216 63 A C 2.309 179.893 177.584 -0.000 0.000 1.186 63 A CA 1.996 54.035 52.037 0.004 0.000 0.620 63 A CB -0.375 18.628 19.000 0.005 0.000 0.822 63 A HN 0.385 nan 8.150 nan 0.000 0.443 64 K N -0.785 119.615 120.400 -0.000 0.000 2.147 64 K HA 0.031 4.353 4.320 0.004 0.000 0.205 64 K C 1.215 177.807 176.600 -0.013 0.000 1.049 64 K CA 1.141 57.425 56.287 -0.006 0.000 0.936 64 K CB -0.207 32.290 32.500 -0.006 0.000 0.722 64 K HN 0.451 nan 8.250 nan 0.000 0.446 65 L N 0.453 121.670 121.223 -0.010 0.000 2.640 65 L HA 0.069 4.411 4.340 0.004 0.000 0.230 65 L C -0.686 176.178 176.870 -0.010 0.000 1.123 65 L CA -0.162 54.670 54.840 -0.014 0.000 0.900 65 L CB 0.157 42.209 42.059 -0.011 0.000 1.146 65 L HN 0.116 nan 8.230 nan 0.000 0.484 66 D N 0.948 121.344 120.400 -0.006 0.000 2.699 66 D HA -0.174 4.468 4.640 0.004 0.000 0.239 66 D C -0.220 176.078 176.300 -0.002 0.000 1.136 66 D CA 0.879 54.876 54.000 -0.004 0.000 0.668 66 D CB -1.274 39.522 40.800 -0.006 0.000 1.060 66 D HN 0.190 nan 8.370 nan 0.000 0.429 67 L N 0.478 121.702 121.223 0.000 0.000 2.418 67 L HA 0.297 4.639 4.340 0.004 0.000 0.265 67 L C 1.304 178.176 176.870 0.003 0.000 1.143 67 L CA -0.855 53.986 54.840 0.002 0.000 0.809 67 L CB 0.585 42.647 42.059 0.005 0.000 1.124 67 L HN 0.045 nan 8.230 nan 0.000 0.456 68 D N 0.493 120.894 120.400 0.003 0.000 2.398 68 D HA 0.004 4.646 4.640 0.004 0.000 0.247 68 D C 0.636 176.938 176.300 0.004 0.000 1.227 68 D CA -0.409 53.592 54.000 0.003 0.000 0.980 68 D CB 0.674 41.475 40.800 0.002 0.000 1.106 68 D HN 0.345 nan 8.370 nan 0.000 0.493 69 E N -0.240 119.962 120.200 0.004 0.000 2.106 69 E HA -0.130 4.222 4.350 0.004 0.000 0.192 69 E C 1.320 177.923 176.600 0.005 0.000 0.984 69 E CA 0.957 57.360 56.400 0.005 0.000 0.806 69 E CB -0.239 29.463 29.700 0.004 0.000 0.750 69 E HN 0.501 nan 8.360 nan 0.000 0.458 70 D N 0.307 120.710 120.400 0.004 0.000 2.144 70 D HA -0.063 4.579 4.640 0.004 0.000 0.199 70 D C 2.004 178.307 176.300 0.005 0.000 0.984 70 D CA 0.916 54.919 54.000 0.004 0.000 0.834 70 D CB -0.153 40.648 40.800 0.003 0.000 0.955 70 D HN -0.018 nan 8.370 nan 0.000 0.465 71 S N 0.063 115.766 115.700 0.005 0.000 2.368 71 S HA -0.067 4.405 4.470 0.004 0.000 0.224 71 S C 2.168 176.773 174.600 0.007 0.000 1.029 71 S CA 0.447 58.651 58.200 0.005 0.000 0.988 71 S CB -0.115 63.089 63.200 0.005 0.000 0.838 71 S HN 0.262 nan 8.310 nan 0.000 0.462 72 I N 0.967 121.542 120.570 0.008 0.000 2.286 72 I HA -0.179 3.993 4.170 0.004 0.000 0.248 72 I C 2.261 178.385 176.117 0.012 0.000 1.115 72 I CA 0.805 62.111 61.300 0.011 0.000 1.392 72 I CB -0.246 37.761 38.000 0.011 0.000 1.065 72 I HN 0.224 nan 8.210 nan 0.000 0.418 73 L N 0.478 121.707 121.223 0.010 0.000 2.056 73 L HA -0.142 4.201 4.340 0.004 0.000 0.207 73 L C 2.283 179.158 176.870 0.009 0.000 1.078 73 L CA 1.711 56.556 54.840 0.010 0.000 0.749 73 L CB -0.416 41.648 42.059 0.008 0.000 0.901 73 L HN 0.120 nan 8.230 nan 0.000 0.433 74 L N -1.144 120.083 121.223 0.007 0.000 2.079 74 L HA -0.269 4.073 4.340 0.004 0.000 0.210 74 L C 2.470 179.342 176.870 0.004 0.000 1.081 74 L CA 1.242 56.084 54.840 0.004 0.000 0.752 74 L CB -0.558 41.502 42.059 0.002 0.000 0.896 74 L HN 0.308 nan 8.230 nan 0.000 0.433 75 L N -0.733 120.494 121.223 0.006 0.000 2.261 75 L HA -0.242 4.100 4.340 0.004 0.000 0.216 75 L C 2.323 179.201 176.870 0.013 0.000 1.114 75 L CA 1.126 55.970 54.840 0.006 0.000 0.777 75 L CB -0.310 41.756 42.059 0.012 0.000 0.910 75 L HN 0.397 nan 8.230 nan 0.000 0.440 76 Q N -1.102 118.709 119.800 0.018 0.000 2.424 76 Q HA 0.106 4.448 4.340 0.004 0.000 0.204 76 Q C 0.440 176.454 176.000 0.023 0.000 0.933 76 Q CA 0.066 55.885 55.803 0.027 0.000 0.929 76 Q CB 0.255 29.009 28.738 0.026 0.000 1.037 76 Q HN 0.459 nan 8.270 nan 0.000 0.511 77 M N 1.204 120.812 119.600 0.014 0.000 2.233 77 M HA 0.120 4.602 4.480 0.004 0.000 0.350 77 M C -0.072 176.234 176.300 0.010 0.000 1.176 77 M CA -0.308 54.998 55.300 0.011 0.000 1.150 77 M CB 0.732 33.335 32.600 0.005 0.000 1.530 77 M HN -0.007 nan 8.290 nan 0.000 0.459 78 I N 5.263 125.841 120.570 0.013 0.000 2.587 78 I HA 0.110 4.283 4.170 0.004 0.000 0.284 78 I C -1.811 174.306 176.117 0.001 0.000 1.134 78 I CA -2.097 59.210 61.300 0.013 0.000 1.410 78 I CB -0.557 37.453 38.000 0.016 0.000 1.392 78 I HN 0.321 nan 8.210 nan 0.000 0.545 79 P HA 0.113 nan 4.420 nan 0.000 0.276 79 P C -0.461 176.831 177.300 -0.014 0.000 1.244 79 P CA -0.741 62.350 63.100 -0.016 0.000 0.801 79 P CB 1.351 33.033 31.700 -0.030 0.000 1.006 80 L N 3.156 124.370 121.223 -0.015 0.000 2.334 80 L HA 0.224 4.566 4.340 0.004 0.000 0.286 80 L C 0.488 177.346 176.870 -0.021 0.000 1.108 80 L CA -0.120 54.711 54.840 -0.015 0.000 0.875 80 L CB -0.904 41.148 42.059 -0.012 0.000 1.246 80 L HN 0.404 nan 8.230 nan 0.000 0.439 81 R N 3.162 123.648 120.500 -0.023 0.000 2.560 81 R HA 0.630 4.972 4.340 0.004 0.000 0.270 81 R C 0.060 176.341 176.300 -0.030 0.000 1.074 81 R CA 0.036 56.118 56.100 -0.031 0.000 1.140 81 R CB 0.907 31.186 30.300 -0.034 0.000 1.073 81 R HN 0.848 nan 8.270 nan 0.000 0.527 82 G N 0.202 108.981 108.800 -0.035 0.000 2.486 82 G HA2 -0.101 3.861 3.960 0.004 0.000 0.220 82 G HA3 -0.101 3.861 3.960 0.004 0.000 0.220 82 G C 0.139 175.020 174.900 -0.031 0.000 1.313 82 G CA -0.442 44.639 45.100 -0.032 0.000 1.187 82 G HN 0.839 nan 8.290 nan 0.000 0.599 83 C N 1.316 120.595 119.300 -0.036 0.000 2.634 83 C HA 0.562 5.024 4.460 0.004 0.000 0.268 83 C C 1.316 176.290 174.990 -0.026 0.000 1.322 83 C CA -0.415 58.583 59.018 -0.035 0.000 1.737 83 C CB -1.175 26.538 27.740 -0.046 0.000 1.976 83 C HN 0.592 nan 8.230 nan 0.000 0.547 84 I N 2.928 123.483 120.570 -0.025 0.000 2.416 84 I HA 0.155 4.327 4.170 0.004 0.000 0.288 84 I C 1.383 177.487 176.117 -0.022 0.000 1.051 84 I CA 0.298 61.585 61.300 -0.022 0.000 1.375 84 I CB 0.716 38.699 38.000 -0.029 0.000 1.407 84 I HN 0.197 nan 8.210 nan 0.000 0.516 85 D N 4.125 124.514 120.400 -0.018 0.000 2.092 85 D HA -0.241 4.402 4.640 0.004 0.000 0.193 85 D C 0.635 176.923 176.300 -0.019 0.000 0.994 85 D CA 1.714 55.705 54.000 -0.016 0.000 0.828 85 D CB 0.240 41.033 40.800 -0.012 0.000 0.963 85 D HN 0.585 nan 8.370 nan 0.000 0.450 86 D N -1.573 118.812 120.400 -0.026 0.000 2.735 86 D HA 0.264 4.907 4.640 0.004 0.000 0.291 86 D C 0.062 176.336 176.300 -0.043 0.000 1.205 86 D CA -0.314 53.669 54.000 -0.028 0.000 0.777 86 D CB -0.108 40.678 40.800 -0.023 0.000 1.234 86 D HN 0.195 nan 8.370 nan 0.000 0.520 87 R N -0.102 120.370 120.500 -0.047 0.000 1.706 87 R HA -0.205 4.137 4.340 0.004 0.000 0.091 87 R C 0.018 176.235 176.300 -0.138 0.000 0.932 87 R CA 1.422 57.484 56.100 -0.063 0.000 1.944 87 R CB -1.267 29.008 30.300 -0.043 0.000 0.506 87 R HN 0.307 nan 8.270 nan 0.000 0.707 88 I N 2.844 123.309 120.570 -0.176 0.000 2.339 88 I HA 0.314 4.486 4.170 0.004 0.000 0.290 88 I C -2.102 173.918 176.117 -0.161 0.000 0.994 88 I CA -3.066 58.032 61.300 -0.337 0.000 1.191 88 I CB 0.727 38.550 38.000 -0.295 0.000 1.343 88 I HN -0.045 nan 8.210 nan 0.000 0.458 89 P HA 0.118 nan 4.420 nan 0.000 0.266 89 P C 1.013 178.366 177.300 0.087 0.000 1.195 89 P CA 0.067 63.181 63.100 0.024 0.000 0.768 89 P CB 0.531 32.283 31.700 0.087 0.000 0.838 90 T N -1.839 112.741 114.554 0.044 0.000 3.009 90 T HA -0.006 4.346 4.350 0.004 0.000 0.258 90 T C 0.539 175.263 174.700 0.040 0.000 1.063 90 T CA 0.202 62.314 62.100 0.020 0.000 1.139 90 T CB -0.592 68.273 68.868 -0.004 0.000 0.890 90 T HN 0.321 nan 8.240 nan 0.000 0.471 91 D N 2.967 123.409 120.400 0.070 0.000 2.417 91 D HA 0.202 4.845 4.640 0.004 0.000 0.250 91 D C -1.580 174.796 176.300 0.126 0.000 1.166 91 D CA -1.940 52.107 54.000 0.078 0.000 0.881 91 D CB 1.371 42.217 40.800 0.077 0.000 1.164 91 D HN -0.012 nan 8.370 nan 0.000 0.467 92 P HA -0.155 nan 4.420 nan 0.000 0.216 92 P C 1.095 178.489 177.300 0.157 0.000 1.153 92 P CA 1.345 64.517 63.100 0.120 0.000 0.858 92 P CB 0.151 31.889 31.700 0.062 0.000 0.789 93 T N -1.053 113.584 114.554 0.138 0.000 2.708 93 T HA -0.137 4.216 4.350 0.004 0.000 0.266 93 T C 1.801 176.661 174.700 0.266 0.000 1.037 93 T CA 1.485 63.685 62.100 0.166 0.000 1.146 93 T CB -0.735 68.221 68.868 0.147 0.000 0.865 93 T HN 0.105 nan 8.240 nan 0.000 0.435 94 M N -0.375 119.370 119.600 0.243 0.000 2.156 94 M HA -0.003 4.479 4.480 0.004 0.000 0.264 94 M C 2.206 178.679 176.300 0.288 0.000 1.067 94 M CA 1.437 56.905 55.300 0.279 0.000 1.131 94 M CB -0.453 32.242 32.600 0.158 0.000 1.368 94 M HN 0.221 nan 8.290 nan 0.000 0.416 95 Y N 1.575 121.964 120.300 0.149 0.000 2.207 95 Y HA -0.287 4.261 4.550 -0.003 0.000 0.287 95 Y C 2.536 178.530 175.900 0.156 0.000 1.156 95 Y CA 1.675 59.863 58.100 0.147 0.000 1.182 95 Y CB -0.156 38.354 38.460 0.083 0.000 0.979 95 Y HN 0.210 nan 8.280 nan 0.000 0.521 96 Q N -0.472 119.388 119.800 0.099 0.000 2.135 96 Q HA -0.206 4.137 4.340 0.004 0.000 0.204 96 Q C 2.156 177.993 176.000 -0.271 0.000 0.981 96 Q CA 1.866 57.607 55.803 -0.102 0.000 0.856 96 Q CB -0.746 27.870 28.738 -0.204 0.000 0.902 96 Q HN 0.587 nan 8.270 nan 0.000 0.425 97 F N -0.816 119.126 119.950 -0.013 0.000 2.146 97 F HA -0.227 4.301 4.527 0.001 0.000 0.298 97 F C 2.320 178.081 175.800 -0.065 0.000 1.096 97 F CA 1.158 59.145 58.000 -0.021 0.000 1.275 97 F CB -0.699 38.305 39.000 0.005 0.000 1.008 97 F HN 0.107 nan 8.300 nan 0.000 0.480 98 Y N 1.140 121.379 120.300 -0.101 0.000 2.165 98 Y HA -0.274 4.280 4.550 0.007 0.000 0.286 98 Y C 2.477 178.189 175.900 -0.314 0.000 1.155 98 Y CA 2.054 60.004 58.100 -0.249 0.000 1.164 98 Y CB -0.592 37.629 38.460 -0.398 0.000 0.978 98 Y HN 0.193 nan 8.280 nan 0.000 0.513 99 E N -0.196 119.741 120.200 -0.439 0.000 2.110 99 E HA -0.250 4.103 4.350 0.004 0.000 0.193 99 E C 2.074 178.566 176.600 -0.180 0.000 0.988 99 E CA 1.592 57.812 56.400 -0.299 0.000 0.804 99 E CB -0.229 29.411 29.700 -0.100 0.000 0.745 99 E HN 0.588 nan 8.360 nan 0.000 0.458 100 M N 0.275 119.805 119.600 -0.116 0.000 2.149 100 M HA -0.201 4.281 4.480 0.004 0.000 0.261 100 M C 2.187 178.492 176.300 0.009 0.000 1.064 100 M CA 1.324 56.631 55.300 0.011 0.000 1.102 100 M CB -0.169 32.446 32.600 0.025 0.000 1.369 100 M HN 0.217 nan 8.290 nan 0.000 0.408 101 L N -0.828 120.321 121.223 -0.124 0.000 2.109 101 L HA -0.157 4.185 4.340 0.004 0.000 0.207 101 L C 2.698 179.429 176.870 -0.231 0.000 1.086 101 L CA 0.808 55.550 54.840 -0.163 0.000 0.760 101 L CB -0.804 41.123 42.059 -0.219 0.000 0.910 101 L HN 0.337 nan 8.230 nan 0.000 0.437 102 Q N -0.102 119.477 119.800 -0.368 0.000 2.124 102 Q HA -0.132 4.210 4.340 0.004 0.000 0.202 102 Q C 2.336 178.226 176.000 -0.183 0.000 0.977 102 Q CA 1.348 56.978 55.803 -0.288 0.000 0.850 102 Q CB -0.141 28.425 28.738 -0.287 0.000 0.901 102 Q HN 0.406 nan 8.270 nan 0.000 0.429 103 V N -1.153 118.653 119.914 -0.179 0.000 2.446 103 V HA -0.158 3.965 4.120 0.004 0.000 0.244 103 V C 1.253 177.106 176.094 -0.401 0.000 1.039 103 V CA 1.383 63.512 62.300 -0.284 0.000 1.045 103 V CB -0.387 31.243 31.823 -0.322 0.000 0.681 103 V HN 0.265 nan 8.190 nan 0.000 0.459 104 Y N 0.351 120.606 120.300 -0.073 0.000 2.481 104 Y HA 0.373 4.925 4.550 0.004 0.000 0.247 104 Y C 2.246 178.112 175.900 -0.057 0.000 1.151 104 Y CA 0.303 58.371 58.100 -0.054 0.000 1.238 104 Y CB 0.035 38.470 38.460 -0.042 0.000 1.179 104 Y HN 0.207 nan 8.280 nan 0.000 0.524 105 G N 0.505 109.322 108.800 0.029 0.000 2.476 105 G HA2 -0.355 3.608 3.960 0.004 0.000 0.218 105 G HA3 -0.355 3.608 3.960 0.004 0.000 0.218 105 G C 1.790 176.691 174.900 0.001 0.000 1.164 105 G CA 2.029 47.127 45.100 -0.004 0.000 0.768 105 G HN 0.427 nan 8.290 nan 0.000 0.560 106 T N -1.946 112.605 114.554 -0.005 0.000 2.904 106 T HA -0.051 4.301 4.350 0.004 0.000 0.267 106 T C 2.316 177.029 174.700 0.022 0.000 1.059 106 T CA 1.894 63.996 62.100 0.004 0.000 1.137 106 T CB -0.597 68.269 68.868 -0.004 0.000 0.879 106 T HN 0.172 nan 8.240 nan 0.000 0.467 107 T N 2.543 117.126 114.554 0.049 0.000 2.708 107 T HA 0.105 4.457 4.350 0.004 0.000 0.266 107 T C 1.901 176.638 174.700 0.060 0.000 1.037 107 T CA 1.129 63.281 62.100 0.086 0.000 1.146 107 T CB -0.550 68.436 68.868 0.196 0.000 0.865 107 T HN 0.276 nan 8.240 nan 0.000 0.435 108 L N 0.798 122.055 121.223 0.056 0.000 2.012 108 L HA -0.170 4.173 4.340 0.004 0.000 0.210 108 L C 2.714 179.548 176.870 -0.061 0.000 1.073 108 L CA 1.551 56.394 54.840 0.005 0.000 0.748 108 L CB -0.508 41.553 42.059 0.003 0.000 0.891 108 L HN 0.244 nan 8.230 nan 0.000 0.431 109 K N 0.295 120.651 120.400 -0.073 0.000 1.991 109 K HA -0.234 4.088 4.320 0.004 0.000 0.212 109 K C 2.163 178.638 176.600 -0.209 0.000 1.049 109 K CA 1.613 57.795 56.287 -0.175 0.000 0.932 109 K CB -0.194 32.271 32.500 -0.058 0.000 0.717 109 K HN 0.255 nan 8.250 nan 0.000 0.441 110 A N 1.360 124.161 122.820 -0.033 0.000 1.892 110 A HA -0.162 4.160 4.320 0.004 0.000 0.218 110 A C 2.179 179.783 177.584 0.033 0.000 1.188 110 A CA 1.677 53.738 52.037 0.041 0.000 0.631 110 A CB -0.682 18.349 19.000 0.051 0.000 0.822 110 A HN 0.378 nan 8.150 nan 0.000 0.447 111 L N -0.843 120.389 121.223 0.014 0.000 2.179 111 L HA -0.082 4.261 4.340 0.004 0.000 0.208 111 L C 2.466 179.373 176.870 0.061 0.000 1.096 111 L CA 0.499 55.360 54.840 0.035 0.000 0.779 111 L CB -0.480 41.601 42.059 0.037 0.000 0.922 111 L HN 0.229 nan 8.230 nan 0.000 0.443 112 V N -0.404 119.512 119.914 0.003 0.000 2.287 112 V HA -0.311 3.811 4.120 0.004 0.000 0.248 112 V C 2.579 178.723 176.094 0.083 0.000 1.053 112 V CA 1.750 64.073 62.300 0.037 0.000 1.027 112 V CB -0.728 30.977 31.823 -0.196 0.000 0.646 112 V HN 0.454 nan 8.190 nan 0.000 0.447 113 H N -0.300 118.823 119.070 0.089 0.000 2.387 113 H HA -0.144 4.414 4.556 0.003 0.000 0.299 113 H C 2.323 177.678 175.328 0.045 0.000 1.090 113 H CA 1.847 57.938 56.048 0.072 0.000 1.332 113 H CB -0.122 29.677 29.762 0.062 0.000 1.386 113 H HN 0.587 nan 8.280 nan 0.000 0.516 114 E N 1.096 121.377 120.200 0.135 0.000 2.072 114 E HA -0.112 4.240 4.350 0.004 0.000 0.190 114 E C 1.808 178.397 176.600 -0.018 0.000 0.982 114 E CA 0.835 57.268 56.400 0.054 0.000 0.803 114 E CB 0.239 29.960 29.700 0.034 0.000 0.755 114 E HN 0.338 nan 8.360 nan 0.000 0.453 115 K N -1.068 119.301 120.400 -0.051 0.000 2.167 115 K HA -0.023 4.299 4.320 0.004 0.000 0.203 115 K C 1.459 177.739 176.600 -0.533 0.000 1.052 115 K CA 1.014 57.130 56.287 -0.285 0.000 0.956 115 K CB 0.156 32.446 32.500 -0.350 0.000 0.735 115 K HN 0.147 nan 8.250 nan 0.000 0.451 116 F N -0.798 118.984 119.950 -0.281 0.000 2.537 116 F HA 0.281 4.811 4.527 0.005 0.000 0.275 116 F C 1.143 176.672 175.800 -0.452 0.000 0.947 116 F CA 0.306 57.947 58.000 -0.600 0.000 1.238 116 F CB 0.844 39.103 39.000 -1.235 0.000 1.071 116 F HN 0.095 nan 8.300 nan 0.000 0.749 117 G N -0.107 108.708 108.800 0.024 0.000 2.315 117 G HA2 -0.006 3.957 3.960 0.004 0.000 0.296 117 G HA3 -0.006 3.957 3.960 0.004 0.000 0.296 117 G C -1.918 173.220 174.900 0.397 0.000 1.289 117 G CA -0.949 44.279 45.100 0.214 0.000 0.996 117 G HN -0.024 nan 8.290 nan 0.000 0.487 118 D N 0.566 121.133 120.400 0.279 0.000 2.414 118 D HA 0.582 5.224 4.640 0.004 0.000 0.242 118 D C 0.953 177.470 176.300 0.361 0.000 1.129 118 D CA 2.280 56.384 54.000 0.174 0.000 0.885 118 D CB 0.872 41.682 40.800 0.017 0.000 1.198 118 D HN 1.870 nan 8.370 nan 0.000 0.437 119 G N 1.505 110.519 108.800 0.357 0.000 2.250 119 G HA2 0.112 4.075 3.960 0.004 0.000 0.252 119 G HA3 0.112 4.075 3.960 0.004 0.000 0.252 119 G C -0.895 174.177 174.900 0.286 0.000 1.325 119 G CA -0.213 45.045 45.100 0.265 0.000 1.091 119 G HN 0.864 nan 8.290 nan 0.000 0.476 120 I N -2.317 118.354 120.570 0.168 0.000 2.969 120 I HA 0.803 4.975 4.170 0.004 0.000 0.307 120 I C -0.611 175.540 176.117 0.056 0.000 1.149 120 I CA -1.613 59.734 61.300 0.079 0.000 1.008 120 I CB 2.109 40.119 38.000 0.016 0.000 1.232 120 I HN 0.451 nan 8.210 nan 0.000 0.435 121 I N 2.725 123.268 120.570 -0.045 0.000 2.325 121 I HA 0.236 4.408 4.170 0.004 0.000 0.291 121 I C 0.632 176.721 176.117 -0.046 0.000 1.019 121 I CA 0.081 61.334 61.300 -0.079 0.000 1.302 121 I CB 0.985 38.898 38.000 -0.144 0.000 1.401 121 I HN 0.699 nan 8.210 nan 0.000 0.485 122 S N 4.501 120.194 115.700 -0.012 0.000 2.528 122 S HA 0.385 4.858 4.470 0.004 0.000 0.277 122 S C 1.067 175.638 174.600 -0.048 0.000 1.297 122 S CA -0.281 57.907 58.200 -0.019 0.000 1.052 122 S CB 0.852 64.061 63.200 0.015 0.000 0.917 122 S HN 0.732 nan 8.310 nan 0.000 0.492 123 A N 5.529 128.229 122.820 -0.199 0.000 2.251 123 A HA 0.211 4.533 4.320 0.004 0.000 0.209 123 A C 1.376 178.855 177.584 -0.176 0.000 1.187 123 A CA 0.182 51.934 52.037 -0.475 0.000 0.823 123 A CB -0.245 18.469 19.000 -0.477 0.000 0.846 123 A HN 0.786 nan 8.150 nan 0.000 0.486 124 I N -0.834 119.736 120.570 0.000 0.000 2.962 124 I HA 0.038 4.211 4.170 0.004 0.000 0.246 124 I C 0.571 176.768 176.117 0.134 0.000 1.091 124 I CA 0.509 61.845 61.300 0.061 0.000 1.469 124 I CB -1.094 36.918 38.000 0.020 0.000 1.324 124 I HN 0.249 nan 8.210 nan 0.000 0.461 125 N N 2.080 120.847 118.700 0.112 0.000 2.671 125 N HA 0.034 4.777 4.740 0.004 0.000 0.274 125 N C -1.436 174.189 175.510 0.192 0.000 1.188 125 N CA 0.211 53.327 53.050 0.110 0.000 1.065 125 N CB -0.620 37.903 38.487 0.060 0.000 1.415 125 N HN 0.068 nan 8.380 nan 0.000 0.511 126 F N 2.176 122.126 119.950 -0.001 0.000 2.650 126 F HA 0.396 4.927 4.527 0.007 0.000 0.310 126 F C -1.524 174.282 175.800 0.009 0.000 1.112 126 F CA -0.871 57.130 58.000 -0.000 0.000 0.986 126 F CB 1.075 40.074 39.000 -0.003 0.000 1.285 126 F HN 0.234 nan 8.300 nan 0.000 0.440 127 K N 4.764 124.631 120.400 -0.889 0.000 2.509 127 K HA 0.869 5.191 4.320 0.004 0.000 0.266 127 K C -2.184 173.767 176.600 -1.082 0.000 0.987 127 K CA -1.044 54.789 56.287 -0.756 0.000 0.868 127 K CB 2.820 35.133 32.500 -0.311 0.000 1.421 127 K HN 0.724 nan 8.250 nan 0.000 0.444 128 L N -1.727 119.164 121.223 -0.554 0.000 2.409 128 L HA 0.715 5.057 4.340 0.004 0.000 0.255 128 L C -1.695 175.087 176.870 -0.146 0.000 1.027 128 L CA -0.425 54.221 54.840 -0.324 0.000 0.834 128 L CB 2.182 44.149 42.059 -0.153 0.000 1.426 128 L HN 0.907 nan 8.230 nan 0.000 0.411 129 D N 0.005 120.348 120.400 -0.095 0.000 2.609 129 D HA 0.545 5.187 4.640 0.004 0.000 0.239 129 D C -1.554 174.730 176.300 -0.026 0.000 1.229 129 D CA -0.443 53.526 54.000 -0.053 0.000 0.808 129 D CB 2.392 43.163 40.800 -0.048 0.000 1.448 129 D HN 0.509 nan 8.370 nan 0.000 0.433 130 V N 0.945 120.852 119.914 -0.012 0.000 2.444 130 V HA 0.449 4.572 4.120 0.004 0.000 0.294 130 V C -0.277 175.826 176.094 0.016 0.000 1.022 130 V CA -0.698 61.608 62.300 0.010 0.000 0.850 130 V CB 1.530 33.360 31.823 0.012 0.000 0.992 130 V HN 0.416 nan 8.190 nan 0.000 0.426 131 K N 3.206 123.619 120.400 0.022 0.000 2.316 131 K HA 0.511 4.834 4.320 0.004 0.000 0.251 131 K C -0.675 175.941 176.600 0.026 0.000 0.934 131 K CA -0.898 55.401 56.287 0.020 0.000 0.802 131 K CB 2.904 35.411 32.500 0.012 0.000 1.171 131 K HN 0.680 nan 8.250 nan 0.000 0.426 132 K N 1.462 121.877 120.400 0.025 0.000 2.227 132 K HA 0.367 4.689 4.320 0.004 0.000 0.280 132 K C -0.479 176.132 176.600 0.019 0.000 1.041 132 K CA -0.597 55.705 56.287 0.026 0.000 0.905 132 K CB 0.916 33.432 32.500 0.027 0.000 1.068 132 K HN 0.426 nan 8.250 nan 0.000 0.470 133 V N 1.144 121.069 119.914 0.018 0.000 2.709 133 V HA 0.764 4.886 4.120 0.004 0.000 0.308 133 V C -0.341 175.760 176.094 0.013 0.000 1.062 133 V CA -0.956 61.352 62.300 0.013 0.000 0.901 133 V CB 1.330 33.159 31.823 0.011 0.000 1.003 133 V HN 0.921 nan 8.190 nan 0.000 0.425 134 A N 3.043 125.869 122.820 0.011 0.000 2.511 134 A HA 0.346 4.668 4.320 0.004 0.000 0.242 134 A C 0.225 177.814 177.584 0.008 0.000 1.069 134 A CA 0.152 52.195 52.037 0.010 0.000 0.763 134 A CB 0.022 19.027 19.000 0.008 0.000 1.001 134 A HN 1.039 nan 8.150 nan 0.000 0.498 135 D N 2.994 123.399 120.400 0.008 0.000 2.295 135 D HA 0.266 4.908 4.640 0.004 0.000 0.248 135 D C -1.554 174.750 176.300 0.006 0.000 1.154 135 D CA -1.661 52.343 54.000 0.007 0.000 0.857 135 D CB 1.332 42.136 40.800 0.007 0.000 1.117 135 D HN 0.169 nan 8.370 nan 0.000 0.468 136 P HA -0.116 nan 4.420 nan 0.000 0.217 136 P C 0.437 177.739 177.300 0.004 0.000 1.148 136 P CA 1.076 64.179 63.100 0.004 0.000 0.828 136 P CB 0.288 31.990 31.700 0.003 0.000 0.783 137 E N -0.980 119.223 120.200 0.005 0.000 2.502 137 E HA 0.290 4.642 4.350 0.004 0.000 0.194 137 E C 0.553 177.156 176.600 0.005 0.000 1.062 137 E CA 0.065 56.467 56.400 0.005 0.000 0.867 137 E CB -0.172 29.531 29.700 0.005 0.000 0.888 137 E HN 0.162 nan 8.360 nan 0.000 0.510 138 G N -0.282 108.522 108.800 0.006 0.000 2.770 138 G HA2 0.244 4.206 3.960 0.004 0.000 0.686 138 G HA3 0.244 4.206 3.960 0.004 0.000 0.686 138 G C 0.165 175.070 174.900 0.008 0.000 1.180 138 G CA -0.661 44.443 45.100 0.007 0.000 0.767 138 G HN 0.540 nan 8.290 nan 0.000 0.646 139 G N 0.643 109.448 108.800 0.009 0.000 2.615 139 G HA2 0.310 4.272 3.960 0.004 0.000 0.218 139 G HA3 0.310 4.272 3.960 0.004 0.000 0.218 139 G C -0.305 174.602 174.900 0.012 0.000 1.339 139 G CA 0.607 45.713 45.100 0.011 0.000 0.884 139 G HN 1.619 nan 8.290 nan 0.000 0.559 140 E N -0.221 119.988 120.200 0.014 0.000 2.343 140 E HA 0.679 5.031 4.350 0.004 0.000 0.270 140 E C -0.146 176.464 176.600 0.016 0.000 0.895 140 E CA -0.912 55.497 56.400 0.016 0.000 0.767 140 E CB 2.064 31.776 29.700 0.020 0.000 1.248 140 E HN 0.609 nan 8.360 nan 0.000 0.440 141 R N 0.508 121.018 120.500 0.017 0.000 2.803 141 R HA 0.728 5.070 4.340 0.004 0.000 0.276 141 R C -1.063 175.253 176.300 0.027 0.000 0.978 141 R CA -1.077 55.033 56.100 0.018 0.000 0.939 141 R CB 1.931 32.239 30.300 0.012 0.000 1.179 141 R HN 0.496 nan 8.270 nan 0.000 0.472 142 A N 1.810 124.651 122.820 0.035 0.000 2.276 142 A HA 0.486 4.808 4.320 0.004 0.000 0.316 142 A C -0.433 177.180 177.584 0.049 0.000 1.229 142 A CA -0.596 51.472 52.037 0.053 0.000 0.851 142 A CB 0.975 20.028 19.000 0.088 0.000 1.165 142 A HN 0.396 nan 8.150 nan 0.000 0.513 143 V N 4.713 124.652 119.914 0.041 0.000 2.311 143 V HA 0.300 4.422 4.120 0.004 0.000 0.275 143 V C -0.393 175.726 176.094 0.041 0.000 1.022 143 V CA 0.019 62.339 62.300 0.033 0.000 0.830 143 V CB 0.606 32.439 31.823 0.017 0.000 1.012 143 V HN 0.723 nan 8.190 nan 0.000 0.452 144 I N 4.104 124.711 120.570 0.061 0.000 2.330 144 I HA 0.360 4.533 4.170 0.004 0.000 0.289 144 I C 0.359 176.500 176.117 0.040 0.000 1.001 144 I CA 0.125 61.463 61.300 0.064 0.000 1.193 144 I CB 1.799 39.879 38.000 0.133 0.000 1.345 144 I HN 0.468 nan 8.210 nan 0.000 0.461 145 T N 7.540 122.097 114.554 0.005 0.000 2.743 145 T HA 0.505 4.857 4.350 0.004 0.000 0.292 145 T C -0.069 174.606 174.700 -0.042 0.000 0.972 145 T CA -0.462 61.629 62.100 -0.014 0.000 0.967 145 T CB 0.382 69.231 68.868 -0.033 0.000 0.926 145 T HN 0.260 nan 8.240 nan 0.000 0.459 146 L N 3.776 125.005 121.223 0.011 0.000 2.265 146 L HA 0.502 4.844 4.340 0.004 0.000 0.288 146 L C 0.087 176.954 176.870 -0.004 0.000 1.058 146 L CA -0.679 54.196 54.840 0.058 0.000 0.809 146 L CB 0.665 42.875 42.059 0.251 0.000 1.179 146 L HN 0.522 nan 8.230 nan 0.000 0.429 147 D N 3.156 123.431 120.400 -0.208 0.000 2.440 147 D HA 0.527 5.169 4.640 0.004 0.000 0.252 147 D C -0.419 175.843 176.300 -0.063 0.000 1.180 147 D CA -0.164 53.760 54.000 -0.127 0.000 0.894 147 D CB 1.717 42.413 40.800 -0.173 0.000 1.111 147 D HN 0.593 nan 8.370 nan 0.000 0.544 148 G N 2.141 111.011 108.800 0.117 0.000 2.591 148 G HA2 0.442 4.404 3.960 0.004 0.000 0.306 148 G HA3 0.442 4.404 3.960 0.004 0.000 0.306 148 G C -0.685 174.273 174.900 0.096 0.000 1.334 148 G CA -0.870 44.359 45.100 0.216 0.000 0.981 148 G HN 0.319 nan 8.290 nan 0.000 0.491 149 K N 0.564 121.019 120.400 0.091 0.000 2.401 149 K HA 0.240 4.562 4.320 0.004 0.000 0.278 149 K C -0.623 176.009 176.600 0.053 0.000 1.018 149 K CA -0.489 55.840 56.287 0.071 0.000 0.981 149 K CB 0.318 32.849 32.500 0.051 0.000 0.933 149 K HN 0.445 nan 8.250 nan 0.000 0.477 150 Y N 5.595 125.851 120.300 -0.074 0.000 2.393 150 Y HA 0.288 4.840 4.550 0.003 0.000 0.338 150 Y C -1.118 174.769 175.900 -0.021 0.000 1.029 150 Y CA -0.596 57.430 58.100 -0.124 0.000 1.239 150 Y CB 0.267 38.679 38.460 -0.079 0.000 1.170 150 Y HN 0.414 nan 8.280 nan 0.000 0.515 151 L N 10.078 131.044 121.223 -0.430 0.000 2.294 151 L HA 0.452 4.795 4.340 0.004 0.000 0.283 151 L C -2.343 174.122 176.870 -0.675 0.000 1.015 151 L CA -2.174 52.387 54.840 -0.465 0.000 0.831 151 L CB 1.522 43.466 42.059 -0.193 0.000 1.217 151 L HN 0.524 nan 8.230 nan 0.000 0.420 152 P HA 0.117 nan 4.420 nan 0.000 0.278 152 P C -0.517 176.706 177.300 -0.129 0.000 1.238 152 P CA -0.250 62.570 63.100 -0.466 0.000 0.794 152 P CB 1.156 32.686 31.700 -0.283 0.000 0.955 153 T N 3.740 118.298 114.554 0.006 0.000 2.733 153 T HA 0.283 4.636 4.350 0.004 0.000 0.294 153 T C 0.105 174.845 174.700 0.067 0.000 0.956 153 T CA -0.245 61.883 62.100 0.047 0.000 0.987 153 T CB 0.196 69.104 68.868 0.067 0.000 0.920 153 T HN 0.267 nan 8.240 nan 0.000 0.470 154 K N 3.363 123.809 120.400 0.077 0.000 2.318 154 K HA 0.567 4.889 4.320 0.004 0.000 0.249 154 K C -2.352 174.326 176.600 0.129 0.000 0.942 154 K CA -1.989 54.350 56.287 0.088 0.000 0.808 154 K CB 1.060 33.606 32.500 0.076 0.000 1.189 154 K HN 0.315 nan 8.250 nan 0.000 0.428 155 P HA 0.038 nan 4.420 nan 0.000 0.268 155 P C -1.010 176.369 177.300 0.132 0.000 1.208 155 P CA -0.032 63.084 63.100 0.027 0.000 0.777 155 P CB 0.230 31.914 31.700 -0.026 0.000 0.875 156 F N 0.000 119.949 119.950 -0.002 0.000 2.286 156 F HA 0.000 4.529 4.527 0.003 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574