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 1lru_1_C DATA FIRST_RESID 1 DATA SEQUENCE SVLQVLHIPD ERLRKVAKPV EEVNAEIQRI VDDMFETMYA EEGIGLAATQ DATA SEQUENCE VDIHQRIIVI DVSENRDERL VLINPELLEK SGETGIEEGC LSIPEQRALV DATA SEQUENCE PRAEKVKIRA LDRDGKPFEL EADGLLAICI QHEMDHLVGK LFMDYLSPLK DATA SEQUENCE QQRIRQKVEK L 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.621 174.600 0.036 0.000 1.055 1 S CA 0.000 58.218 58.200 0.031 0.000 1.107 1 S CB 0.000 63.212 63.200 0.021 0.000 0.593 2 V N 2.843 122.776 119.914 0.032 0.000 2.350 2 V HA 0.415 4.536 4.120 0.001 0.000 0.276 2 V C -0.056 176.048 176.094 0.017 0.000 1.028 2 V CA -0.517 61.803 62.300 0.033 0.000 0.860 2 V CB 0.584 32.431 31.823 0.040 0.000 0.990 2 V HN 0.670 nan 8.190 nan 0.000 0.453 3 L N 3.636 124.864 121.223 0.008 0.000 2.439 3 L HA 0.466 4.807 4.340 0.001 0.000 0.261 3 L C 0.413 177.277 176.870 -0.009 0.000 1.153 3 L CA -0.397 54.439 54.840 -0.007 0.000 0.808 3 L CB 0.531 42.577 42.059 -0.021 0.000 1.126 3 L HN 0.598 nan 8.230 nan 0.000 0.460 4 Q N 0.649 120.437 119.800 -0.021 0.000 2.293 4 Q HA 0.362 4.703 4.340 0.001 0.000 0.251 4 Q C -1.231 174.747 176.000 -0.036 0.000 0.930 4 Q CA -0.506 55.277 55.803 -0.032 0.000 0.893 4 Q CB 1.590 30.299 28.738 -0.048 0.000 1.215 4 Q HN 0.431 nan 8.270 nan 0.000 0.425 5 V N 5.419 125.319 119.914 -0.023 0.000 2.427 5 V HA 0.285 4.406 4.120 0.001 0.000 0.286 5 V C 0.070 176.159 176.094 -0.009 0.000 1.034 5 V CA -0.665 61.644 62.300 0.014 0.000 0.893 5 V CB 1.242 33.129 31.823 0.108 0.000 0.982 5 V HN 0.748 nan 8.190 nan 0.000 0.452 6 L N 5.217 126.446 121.223 0.011 0.000 2.417 6 L HA 0.442 4.783 4.340 0.001 0.000 0.268 6 L C 0.121 177.122 176.870 0.220 0.000 1.158 6 L CA -0.091 54.758 54.840 0.015 0.000 0.819 6 L CB 0.149 42.216 42.059 0.013 0.000 1.112 6 L HN 0.657 nan 8.230 nan 0.000 0.458 7 H N 1.725 120.793 119.070 -0.003 0.000 2.679 7 H HA 0.448 5.005 4.556 0.001 0.000 0.367 7 H C -0.265 175.064 175.328 0.000 0.000 1.162 7 H CA -1.230 54.820 56.048 0.004 0.000 1.181 7 H CB 2.350 32.118 29.762 0.008 0.000 1.693 7 H HN 0.531 nan 8.280 nan 0.000 0.538 8 I N 0.147 120.787 120.570 0.117 0.000 2.892 8 I HA 0.125 4.296 4.170 0.001 0.000 0.287 8 I C -1.913 174.238 176.117 0.056 0.000 1.205 8 I CA -1.680 59.650 61.300 0.050 0.000 1.409 8 I CB 0.222 38.219 38.000 -0.005 0.000 1.367 8 I HN 0.438 nan 8.210 nan 0.000 0.597 9 P HA 0.140 nan 4.420 nan 0.000 0.236 9 P C -0.518 176.790 177.300 0.013 0.000 1.749 9 P CA -0.078 63.029 63.100 0.012 0.000 0.994 9 P CB -0.209 31.491 31.700 0.001 0.000 1.599 10 D N 2.173 122.589 120.400 0.026 0.000 2.472 10 D HA -0.064 4.576 4.640 0.001 0.000 0.248 10 D C 1.168 177.478 176.300 0.016 0.000 1.174 10 D CA 0.297 54.308 54.000 0.019 0.000 0.883 10 D CB 1.064 41.879 40.800 0.024 0.000 1.149 10 D HN 0.240 nan 8.370 nan 0.000 0.488 11 E N 4.274 124.477 120.200 0.005 0.000 2.478 11 E HA -0.144 4.207 4.350 0.001 0.000 0.198 11 E C 1.210 177.810 176.600 0.000 0.000 1.046 11 E CA 0.334 56.733 56.400 -0.003 0.000 0.870 11 E CB -0.126 29.565 29.700 -0.015 0.000 0.818 11 E HN 0.507 nan 8.360 nan 0.000 0.527 12 R N 0.326 120.838 120.500 0.019 0.000 2.235 12 R HA 0.145 4.486 4.340 0.001 0.000 0.213 12 R C 2.264 178.638 176.300 0.124 0.000 1.059 12 R CA 0.391 56.520 56.100 0.050 0.000 0.997 12 R CB -0.176 30.179 30.300 0.091 0.000 0.884 12 R HN 0.172 nan 8.270 nan 0.000 0.462 13 L N 0.520 121.791 121.223 0.080 0.000 2.376 13 L HA -0.055 4.285 4.340 0.001 0.000 0.219 13 L C 1.580 178.499 176.870 0.082 0.000 1.133 13 L CA 0.846 55.738 54.840 0.087 0.000 0.816 13 L CB -0.016 42.083 42.059 0.067 0.000 0.933 13 L HN 0.092 nan 8.230 nan 0.000 0.449 14 R N 0.257 120.783 120.500 0.043 0.000 2.388 14 R HA 0.149 4.489 4.340 0.001 0.000 0.247 14 R C -0.059 176.247 176.300 0.010 0.000 0.931 14 R CA -0.003 56.107 56.100 0.017 0.000 1.082 14 R CB -0.105 30.189 30.300 -0.010 0.000 1.135 14 R HN 0.285 nan 8.270 nan 0.000 0.525 15 K N 1.326 121.743 120.400 0.030 0.000 2.174 15 K HA 0.276 4.596 4.320 0.001 0.000 0.275 15 K C -0.214 176.423 176.600 0.062 0.000 1.015 15 K CA -0.447 55.834 56.287 -0.010 0.000 0.933 15 K CB 2.180 34.565 32.500 -0.192 0.000 1.025 15 K HN -0.222 nan 8.250 nan 0.000 0.463 16 V N 2.964 122.893 119.914 0.025 0.000 2.385 16 V HA 0.159 4.280 4.120 0.001 0.000 0.269 16 V C 0.452 176.586 176.094 0.067 0.000 1.043 16 V CA -0.683 61.642 62.300 0.042 0.000 0.906 16 V CB 0.742 32.573 31.823 0.013 0.000 0.995 16 V HN 0.907 nan 8.190 nan 0.000 0.467 17 A N 6.226 129.101 122.820 0.091 0.000 2.466 17 A HA 0.369 4.689 4.320 0.001 0.000 0.238 17 A C 0.345 177.961 177.584 0.053 0.000 1.074 17 A CA 0.010 52.101 52.037 0.091 0.000 0.774 17 A CB 0.192 19.227 19.000 0.057 0.000 1.015 17 A HN 0.849 nan 8.150 nan 0.000 0.498 18 K N 1.454 121.885 120.400 0.050 0.000 2.156 18 K HA 0.499 4.819 4.320 0.001 0.000 0.250 18 K C -2.817 173.796 176.600 0.022 0.000 0.955 18 K CA -1.803 54.502 56.287 0.030 0.000 0.855 18 K CB 0.936 33.454 32.500 0.030 0.000 1.101 18 K HN 0.361 nan 8.250 nan 0.000 0.434 19 P HA -0.008 nan 4.420 nan 0.000 0.269 19 P C -0.688 176.619 177.300 0.011 0.000 1.209 19 P CA -0.334 62.772 63.100 0.010 0.000 0.776 19 P CB 0.525 32.229 31.700 0.006 0.000 0.876 20 V N 3.397 123.317 119.914 0.010 0.000 2.555 20 V HA -0.012 4.109 4.120 0.001 0.000 0.286 20 V C 1.658 177.759 176.094 0.012 0.000 1.044 20 V CA 0.638 62.944 62.300 0.011 0.000 1.026 20 V CB 0.807 32.637 31.823 0.013 0.000 0.981 20 V HN 0.582 nan 8.190 nan 0.000 0.480 21 E N 3.088 123.296 120.200 0.012 0.000 2.086 21 E HA 0.015 4.366 4.350 0.001 0.000 0.190 21 E C 0.765 177.373 176.600 0.014 0.000 0.975 21 E CA 0.878 57.285 56.400 0.012 0.000 0.813 21 E CB 0.333 30.039 29.700 0.011 0.000 0.768 21 E HN 0.786 nan 8.360 nan 0.000 0.457 22 E N -0.796 119.413 120.200 0.016 0.000 2.304 22 E HA 0.260 4.611 4.350 0.001 0.000 0.277 22 E C -1.440 175.173 176.600 0.022 0.000 0.898 22 E CA -0.515 55.896 56.400 0.018 0.000 0.764 22 E CB 1.762 31.472 29.700 0.016 0.000 1.216 22 E HN -0.176 nan 8.360 nan 0.000 0.419 23 V N 5.434 125.364 119.914 0.027 0.000 2.352 23 V HA 0.167 4.287 4.120 0.001 0.000 0.253 23 V C -0.017 176.094 176.094 0.028 0.000 1.083 23 V CA -0.249 62.070 62.300 0.032 0.000 0.993 23 V CB -0.806 31.042 31.823 0.042 0.000 1.111 23 V HN 0.582 nan 8.190 nan 0.000 0.490 24 N N 4.167 122.882 118.700 0.025 0.000 3.002 24 N HA 0.619 5.359 4.740 0.001 0.000 0.331 24 N C 0.979 176.503 175.510 0.023 0.000 1.384 24 N CA -0.297 52.766 53.050 0.022 0.000 0.780 24 N CB 1.137 39.634 38.487 0.018 0.000 1.492 24 N HN 0.219 nan 8.380 nan 0.000 0.608 25 A N -0.676 122.156 122.820 0.021 0.000 1.978 25 A HA -0.210 4.111 4.320 0.001 0.000 0.220 25 A C 1.852 179.448 177.584 0.021 0.000 1.170 25 A CA 1.818 53.868 52.037 0.021 0.000 0.636 25 A CB -1.047 17.964 19.000 0.018 0.000 0.810 25 A HN 0.846 nan 8.150 nan 0.000 0.448 26 E N -0.235 119.976 120.200 0.018 0.000 2.072 26 E HA -0.159 4.192 4.350 0.001 0.000 0.191 26 E C 1.784 178.393 176.600 0.016 0.000 0.985 26 E CA 1.213 57.622 56.400 0.015 0.000 0.801 26 E CB -0.120 29.588 29.700 0.012 0.000 0.750 26 E HN 0.508 nan 8.360 nan 0.000 0.452 27 I N 1.384 121.964 120.570 0.018 0.000 2.179 27 I HA -0.255 3.916 4.170 0.001 0.000 0.242 27 I C 2.376 178.508 176.117 0.025 0.000 1.088 27 I CA 1.386 62.696 61.300 0.017 0.000 1.357 27 I CB -1.404 36.609 38.000 0.021 0.000 1.051 27 I HN 0.245 nan 8.210 nan 0.000 0.409 28 Q N 0.008 119.829 119.800 0.034 0.000 2.291 28 Q HA -0.194 4.147 4.340 0.001 0.000 0.206 28 Q C 2.317 178.349 176.000 0.053 0.000 0.976 28 Q CA 1.113 56.945 55.803 0.049 0.000 0.875 28 Q CB -0.185 28.582 28.738 0.047 0.000 0.927 28 Q HN 0.430 nan 8.270 nan 0.000 0.450 29 R N 0.472 120.995 120.500 0.038 0.000 2.127 29 R HA -0.015 4.325 4.340 0.001 0.000 0.217 29 R C 1.958 178.278 176.300 0.033 0.000 1.074 29 R CA 0.555 56.678 56.100 0.038 0.000 0.991 29 R CB 0.077 30.393 30.300 0.027 0.000 0.895 29 R HN 0.205 nan 8.270 nan 0.000 0.450 30 I N 0.084 120.664 120.570 0.017 0.000 2.179 30 I HA -0.262 3.909 4.170 0.001 0.000 0.242 30 I C 2.170 178.282 176.117 -0.008 0.000 1.088 30 I CA 0.964 62.261 61.300 -0.004 0.000 1.357 30 I CB -0.171 37.818 38.000 -0.018 0.000 1.051 30 I HN -0.006 nan 8.210 nan 0.000 0.409 31 V N 0.971 120.889 119.914 0.007 0.000 2.252 31 V HA -0.348 3.772 4.120 0.001 0.000 0.249 31 V C 2.072 178.225 176.094 0.100 0.000 1.056 31 V CA 2.251 64.555 62.300 0.007 0.000 1.022 31 V CB -0.670 31.195 31.823 0.071 0.000 0.641 31 V HN 0.423 nan 8.190 nan 0.000 0.445 32 D N -0.271 120.224 120.400 0.158 0.000 2.144 32 D HA -0.139 4.502 4.640 0.001 0.000 0.199 32 D C 1.874 178.273 176.300 0.165 0.000 0.984 32 D CA 1.247 55.375 54.000 0.214 0.000 0.834 32 D CB -0.366 40.516 40.800 0.138 0.000 0.955 32 D HN 0.451 nan 8.370 nan 0.000 0.465 33 D N -0.313 120.137 120.400 0.085 0.000 2.183 33 D HA -0.038 4.603 4.640 0.001 0.000 0.203 33 D C 2.144 178.463 176.300 0.033 0.000 0.969 33 D CA 0.489 54.522 54.000 0.056 0.000 0.842 33 D CB -0.144 40.669 40.800 0.023 0.000 0.957 33 D HN 0.260 nan 8.370 nan 0.000 0.484 34 M N -0.750 118.837 119.600 -0.021 0.000 2.132 34 M HA -0.067 4.413 4.480 0.001 0.000 0.263 34 M C 1.941 178.168 176.300 -0.121 0.000 1.065 34 M CA 1.117 56.348 55.300 -0.115 0.000 1.122 34 M CB -0.319 32.149 32.600 -0.221 0.000 1.365 34 M HN -0.041 nan 8.290 nan 0.000 0.411 35 F N 0.660 120.584 119.950 -0.043 0.000 2.134 35 F HA -0.205 4.323 4.527 0.001 0.000 0.299 35 F C 2.525 178.331 175.800 0.009 0.000 1.097 35 F CA 1.296 59.242 58.000 -0.090 0.000 1.264 35 F CB -0.191 38.827 39.000 0.029 0.000 1.001 35 F HN 0.192 nan 8.300 nan 0.000 0.479 36 E N -0.435 119.930 120.200 0.276 0.000 2.110 36 E HA -0.173 4.178 4.350 0.001 0.000 0.193 36 E C 2.037 178.728 176.600 0.152 0.000 0.988 36 E CA 1.666 58.203 56.400 0.228 0.000 0.804 36 E CB -0.037 29.754 29.700 0.152 0.000 0.745 36 E HN 0.318 nan 8.360 nan 0.000 0.458 37 T N 0.911 115.513 114.554 0.079 0.000 2.812 37 T HA -0.127 4.223 4.350 0.001 0.000 0.264 37 T C 1.785 176.501 174.700 0.027 0.000 1.042 37 T CA 0.958 63.083 62.100 0.040 0.000 1.140 37 T CB -0.102 68.765 68.868 -0.001 0.000 0.870 37 T HN 0.189 nan 8.240 nan 0.000 0.445 38 M N 0.028 119.610 119.600 -0.029 0.000 2.067 38 M HA -0.131 4.350 4.480 0.001 0.000 0.260 38 M C 1.949 178.229 176.300 -0.033 0.000 1.069 38 M CA 1.848 57.095 55.300 -0.088 0.000 1.117 38 M CB -0.310 32.154 32.600 -0.227 0.000 1.334 38 M HN 0.324 nan 8.290 nan 0.000 0.407 39 Y N -0.071 120.291 120.300 0.103 0.000 2.224 39 Y HA -0.164 4.386 4.550 0.001 0.000 0.289 39 Y C 2.583 178.516 175.900 0.056 0.000 1.146 39 Y CA 1.018 59.166 58.100 0.081 0.000 1.182 39 Y CB -0.503 38.006 38.460 0.082 0.000 0.983 39 Y HN 0.428 nan 8.280 nan 0.000 0.524 40 A N -0.209 122.736 122.820 0.208 0.000 1.969 40 A HA -0.172 4.148 4.320 0.001 0.000 0.218 40 A C 1.753 179.395 177.584 0.097 0.000 1.169 40 A CA 1.729 53.844 52.037 0.129 0.000 0.635 40 A CB -0.325 18.736 19.000 0.101 0.000 0.810 40 A HN 0.301 nan 8.150 nan 0.000 0.445 41 E N -0.343 119.909 120.200 0.087 0.000 2.479 41 E HA 0.124 4.474 4.350 0.001 0.000 0.193 41 E C -0.255 176.385 176.600 0.066 0.000 1.049 41 E CA 0.108 56.549 56.400 0.068 0.000 0.870 41 E CB -0.271 29.463 29.700 0.056 0.000 0.944 41 E HN 0.600 nan 8.360 nan 0.000 0.492 42 E N -0.980 119.273 120.200 0.089 0.000 2.360 42 E HA -0.204 4.146 4.350 0.001 0.000 0.238 42 E C 0.239 176.876 176.600 0.060 0.000 1.186 42 E CA 0.381 56.837 56.400 0.092 0.000 0.719 42 E CB -1.696 28.049 29.700 0.075 0.000 1.236 42 E HN 0.307 nan 8.360 nan 0.000 0.386 43 G N 0.260 109.083 108.800 0.037 0.000 2.521 43 G HA2 0.602 4.563 3.960 0.001 0.000 0.323 43 G HA3 0.602 4.563 3.960 0.001 0.000 0.323 43 G C 0.796 175.693 174.900 -0.005 0.000 1.211 43 G CA -0.358 44.749 45.100 0.013 0.000 0.979 43 G HN 0.263 nan 8.290 nan 0.000 0.490 44 I N -2.587 117.976 120.570 -0.012 0.000 4.082 44 I HA 0.542 4.712 4.170 0.001 0.000 0.337 44 I C 0.616 176.722 176.117 -0.017 0.000 1.352 44 I CA -0.248 61.047 61.300 -0.009 0.000 1.097 44 I CB 0.511 38.509 38.000 -0.003 0.000 1.048 44 I HN 0.543 nan 8.210 nan 0.000 0.393 45 G N 1.605 110.391 108.800 -0.022 0.000 2.646 45 G HA2 0.609 4.570 3.960 0.001 0.000 0.291 45 G HA3 0.609 4.570 3.960 0.001 0.000 0.291 45 G C -2.270 172.617 174.900 -0.022 0.000 1.445 45 G CA -0.420 44.668 45.100 -0.019 0.000 0.814 45 G HN 0.013 nan 8.290 nan 0.000 0.495 46 L N 0.107 121.291 121.223 -0.065 0.000 2.592 46 L HA 0.767 5.107 4.340 0.001 0.000 0.258 46 L C -0.877 175.934 176.870 -0.098 0.000 0.926 46 L CA -0.561 54.230 54.840 -0.081 0.000 0.885 46 L CB 1.584 43.558 42.059 -0.142 0.000 1.380 46 L HN 1.169 nan 8.230 nan 0.000 0.415 47 A N 2.652 125.413 122.820 -0.098 0.000 2.337 47 A HA 0.748 5.068 4.320 0.001 0.000 0.329 47 A C 0.896 178.388 177.584 -0.153 0.000 1.146 47 A CA 0.195 52.177 52.037 -0.093 0.000 0.800 47 A CB 1.611 20.607 19.000 -0.006 0.000 1.220 47 A HN 1.119 nan 8.150 nan 0.000 0.472 48 A N 1.615 124.353 122.820 -0.135 0.000 1.903 48 A HA -0.157 4.164 4.320 0.001 0.000 0.219 48 A C 2.065 179.500 177.584 -0.249 0.000 1.191 48 A CA 2.944 54.880 52.037 -0.168 0.000 0.638 48 A CB -1.483 17.434 19.000 -0.139 0.000 0.823 48 A HN 0.929 nan 8.150 nan 0.000 0.451 49 T N 0.072 114.478 114.554 -0.247 0.000 2.721 49 T HA -0.264 4.087 4.350 0.001 0.000 0.268 49 T C 1.905 176.456 174.700 -0.247 0.000 1.038 49 T CA 1.950 63.873 62.100 -0.296 0.000 1.145 49 T CB -0.357 68.468 68.868 -0.073 0.000 0.858 49 T HN 0.691 nan 8.240 nan 0.000 0.459 50 Q N 0.343 119.987 119.800 -0.259 0.000 2.230 50 Q HA -0.008 4.333 4.340 0.001 0.000 0.202 50 Q C 2.108 178.023 176.000 -0.142 0.000 0.963 50 Q CA 0.987 56.653 55.803 -0.228 0.000 0.866 50 Q CB -0.066 28.482 28.738 -0.317 0.000 0.931 50 Q HN 0.601 nan 8.270 nan 0.000 0.452 51 V N -2.963 116.857 119.914 -0.158 0.000 3.271 51 V HA 0.194 4.315 4.120 0.001 0.000 0.327 51 V C -0.187 175.835 176.094 -0.120 0.000 1.389 51 V CA 0.124 62.355 62.300 -0.114 0.000 1.156 51 V CB 0.083 31.847 31.823 -0.098 0.000 1.103 51 V HN 0.165 nan 8.190 nan 0.000 0.453 52 D N 0.488 120.787 120.400 -0.168 0.000 2.835 52 D HA -0.193 4.447 4.640 0.001 0.000 0.230 52 D C -0.312 175.839 176.300 -0.249 0.000 1.130 52 D CA 0.921 54.834 54.000 -0.145 0.000 0.738 52 D CB -1.374 39.432 40.800 0.011 0.000 1.090 52 D HN 0.697 nan 8.370 nan 0.000 0.433 53 I N 1.378 121.689 120.570 -0.431 0.000 2.420 53 I HA 0.142 4.312 4.170 0.001 0.000 0.282 53 I C 0.433 176.279 176.117 -0.452 0.000 1.019 53 I CA -0.748 60.382 61.300 -0.283 0.000 1.130 53 I CB 1.404 39.311 38.000 -0.155 0.000 1.262 53 I HN 0.017 nan 8.210 nan 0.000 0.454 54 H N 6.343 125.403 119.070 -0.018 0.000 2.638 54 H HA 0.320 4.876 4.556 0.001 0.000 0.232 54 H C -0.432 174.890 175.328 -0.011 0.000 1.756 54 H CA 0.016 56.055 56.048 -0.015 0.000 1.234 54 H CB 0.116 29.870 29.762 -0.013 0.000 1.616 54 H HN 0.575 nan 8.280 nan 0.000 0.510 55 Q N 0.706 120.501 119.800 -0.007 0.000 2.413 55 Q HA 0.373 4.713 4.340 0.001 0.000 0.276 55 Q C 0.054 176.047 176.000 -0.012 0.000 1.099 55 Q CA -1.056 54.749 55.803 0.003 0.000 0.814 55 Q CB 2.531 31.266 28.738 -0.004 0.000 1.379 55 Q HN 0.385 nan 8.270 nan 0.000 0.436 56 R N 1.772 122.272 120.500 0.000 0.000 3.247 56 R HA 0.267 4.607 4.340 0.001 0.000 0.212 56 R C -0.503 175.792 176.300 -0.008 0.000 1.604 56 R CA 0.367 56.466 56.100 -0.002 0.000 1.279 56 R CB -0.803 29.499 30.300 0.004 0.000 1.277 56 R HN 0.379 nan 8.270 nan 0.000 0.669 57 I N 3.029 123.585 120.570 -0.024 0.000 2.499 57 I HA 0.404 4.574 4.170 0.001 0.000 0.288 57 I C -0.377 175.707 176.117 -0.056 0.000 1.048 57 I CA -0.796 60.484 61.300 -0.035 0.000 1.062 57 I CB 2.014 39.984 38.000 -0.049 0.000 1.238 57 I HN 0.238 nan 8.210 nan 0.000 0.426 58 I N 6.152 126.690 120.570 -0.052 0.000 2.545 58 I HA 0.462 4.632 4.170 0.001 0.000 0.292 58 I C -0.752 175.275 176.117 -0.150 0.000 1.040 58 I CA -0.873 60.383 61.300 -0.074 0.000 1.068 58 I CB 2.539 40.531 38.000 -0.013 0.000 1.251 58 I HN 0.177 nan 8.210 nan 0.000 0.424 59 V N 7.294 127.045 119.914 -0.272 0.000 2.459 59 V HA 0.566 4.686 4.120 0.001 0.000 0.295 59 V C -0.349 175.557 176.094 -0.312 0.000 1.029 59 V CA -0.392 61.566 62.300 -0.570 0.000 0.874 59 V CB 1.911 33.153 31.823 -0.969 0.000 0.985 59 V HN 0.458 nan 8.190 nan 0.000 0.438 60 I N 4.133 124.625 120.570 -0.131 0.000 2.656 60 I HA 0.504 4.674 4.170 0.001 0.000 0.292 60 I C -1.588 174.643 176.117 0.189 0.000 1.144 60 I CA -0.395 60.928 61.300 0.038 0.000 1.038 60 I CB 2.507 40.545 38.000 0.064 0.000 1.244 60 I HN 0.504 nan 8.210 nan 0.000 0.420 61 D N 4.724 125.196 120.400 0.119 0.000 2.478 61 D HA 0.310 4.950 4.640 0.001 0.000 0.240 61 D C -0.346 176.012 176.300 0.097 0.000 1.364 61 D CA -0.193 53.895 54.000 0.147 0.000 0.987 61 D CB 2.143 43.070 40.800 0.212 0.000 1.328 61 D HN 0.173 nan 8.370 nan 0.000 0.584 62 V N 1.968 121.930 119.914 0.080 0.000 3.644 62 V HA 0.056 4.177 4.120 0.001 0.000 0.267 62 V C 1.065 177.190 176.094 0.051 0.000 1.277 62 V CA 0.554 62.886 62.300 0.052 0.000 1.096 62 V CB -0.117 31.729 31.823 0.037 0.000 0.828 62 V HN 0.649 nan 8.190 nan 0.000 0.446 63 S N 0.429 116.167 115.700 0.064 0.000 2.563 63 S HA 0.045 4.516 4.470 0.001 0.000 0.284 63 S C 1.034 175.662 174.600 0.047 0.000 1.331 63 S CA -0.212 58.017 58.200 0.049 0.000 1.047 63 S CB 0.814 64.042 63.200 0.046 0.000 0.859 63 S HN 0.364 nan 8.310 nan 0.000 0.514 64 E N 1.910 122.127 120.200 0.029 0.000 2.150 64 E HA -0.092 4.258 4.350 0.001 0.000 0.193 64 E C 1.083 177.696 176.600 0.021 0.000 0.985 64 E CA 0.839 57.253 56.400 0.023 0.000 0.814 64 E CB -0.345 29.363 29.700 0.012 0.000 0.752 64 E HN 0.693 nan 8.360 nan 0.000 0.466 65 N N 0.808 119.517 118.700 0.015 0.000 2.467 65 N HA -0.017 4.724 4.740 0.001 0.000 0.184 65 N C -0.297 175.213 175.510 0.001 0.000 1.106 65 N CA 0.110 53.160 53.050 0.001 0.000 0.892 65 N CB 0.160 38.641 38.487 -0.009 0.000 0.969 65 N HN 0.120 nan 8.380 nan 0.000 0.454 66 R N 1.123 121.648 120.500 0.041 0.000 3.209 66 R HA -0.143 4.198 4.340 0.001 0.000 0.252 66 R C -1.018 175.292 176.300 0.017 0.000 0.958 66 R CA 0.928 57.086 56.100 0.096 0.000 0.651 66 R CB -2.279 28.082 30.300 0.103 0.000 1.142 66 R HN 0.385 nan 8.270 nan 0.000 0.441 67 D N -1.198 119.217 120.400 0.025 0.000 2.740 67 D HA 0.089 4.730 4.640 0.001 0.000 0.305 67 D C -0.405 175.889 176.300 -0.010 0.000 1.583 67 D CA -0.383 53.599 54.000 -0.030 0.000 0.790 67 D CB 0.345 41.108 40.800 -0.062 0.000 1.187 67 D HN 0.410 nan 8.370 nan 0.000 0.447 68 E N 0.963 121.188 120.200 0.040 0.000 2.437 68 E HA 0.325 4.675 4.350 0.001 0.000 0.238 68 E C -0.556 176.074 176.600 0.051 0.000 0.969 68 E CA -0.588 55.827 56.400 0.024 0.000 0.759 68 E CB 1.420 31.139 29.700 0.032 0.000 1.283 68 E HN 0.046 nan 8.360 nan 0.000 0.416 69 R N 1.759 122.239 120.500 -0.034 0.000 2.438 69 R HA 0.385 4.726 4.340 0.001 0.000 0.287 69 R C -0.532 175.850 176.300 0.137 0.000 1.077 69 R CA -0.392 55.670 56.100 -0.062 0.000 1.034 69 R CB 0.591 30.559 30.300 -0.554 0.000 0.993 69 R HN 0.224 nan 8.270 nan 0.000 0.459 70 L N 2.890 124.327 121.223 0.356 0.000 2.436 70 L HA 0.435 4.776 4.340 0.001 0.000 0.268 70 L C -1.419 175.618 176.870 0.278 0.000 0.974 70 L CA -0.639 54.336 54.840 0.224 0.000 0.826 70 L CB 2.316 44.468 42.059 0.156 0.000 1.291 70 L HN 0.319 nan 8.230 nan 0.000 0.406 71 V N 6.129 126.167 119.914 0.207 0.000 2.448 71 V HA 0.495 4.616 4.120 0.001 0.000 0.295 71 V C -0.395 175.844 176.094 0.243 0.000 1.025 71 V CA -0.505 61.899 62.300 0.173 0.000 0.859 71 V CB 1.761 33.690 31.823 0.177 0.000 0.988 71 V HN 0.594 nan 8.190 nan 0.000 0.431 72 L N 6.431 127.752 121.223 0.163 0.000 2.324 72 L HA 0.586 4.927 4.340 0.001 0.000 0.274 72 L C -0.768 176.148 176.870 0.076 0.000 1.012 72 L CA -0.215 54.719 54.840 0.157 0.000 0.859 72 L CB 1.470 43.585 42.059 0.093 0.000 1.224 72 L HN 0.514 nan 8.230 nan 0.000 0.429 73 I N 4.203 124.824 120.570 0.086 0.000 2.339 73 I HA 0.282 4.453 4.170 0.001 0.000 0.290 73 I C -0.062 176.062 176.117 0.012 0.000 0.994 73 I CA -0.523 60.804 61.300 0.045 0.000 1.191 73 I CB 1.273 39.311 38.000 0.064 0.000 1.343 73 I HN 0.584 nan 8.210 nan 0.000 0.458 74 N N 4.198 122.898 118.700 -0.001 0.000 2.725 74 N HA -0.121 4.620 4.740 0.001 0.000 0.251 74 N C -2.370 173.115 175.510 -0.041 0.000 1.031 74 N CA 0.260 53.301 53.050 -0.014 0.000 0.720 74 N CB -1.297 37.184 38.487 -0.011 0.000 0.930 74 N HN 0.415 nan 8.380 nan 0.000 0.543 75 P HA 0.094 nan 4.420 nan 0.000 0.271 75 P C -0.252 177.011 177.300 -0.062 0.000 1.216 75 P CA 0.458 63.512 63.100 -0.077 0.000 0.776 75 P CB 1.034 32.704 31.700 -0.050 0.000 0.881 76 E N 2.520 122.671 120.200 -0.083 0.000 2.216 76 E HA 0.247 4.597 4.350 0.001 0.000 0.260 76 E C -0.949 175.618 176.600 -0.054 0.000 0.880 76 E CA -1.090 55.276 56.400 -0.058 0.000 0.765 76 E CB 1.009 30.674 29.700 -0.058 0.000 1.174 76 E HN 0.248 nan 8.360 nan 0.000 0.417 77 L N 6.497 127.701 121.223 -0.033 0.000 2.565 77 L HA 0.084 4.424 4.340 0.001 0.000 0.275 77 L C 0.140 176.996 176.870 -0.023 0.000 1.137 77 L CA 0.672 55.497 54.840 -0.024 0.000 0.915 77 L CB 0.060 42.114 42.059 -0.009 0.000 1.232 77 L HN 0.820 nan 8.230 nan 0.000 0.473 78 L N 3.031 124.237 121.223 -0.027 0.000 2.071 78 L HA 0.190 4.530 4.340 0.001 0.000 0.201 78 L C 0.721 177.584 176.870 -0.013 0.000 1.076 78 L CA 0.657 55.484 54.840 -0.022 0.000 0.755 78 L CB -0.061 41.982 42.059 -0.027 0.000 0.915 78 L HN 0.595 nan 8.230 nan 0.000 0.445 79 E N -0.405 119.789 120.200 -0.010 0.000 2.336 79 E HA 0.477 4.827 4.350 0.001 0.000 0.267 79 E C -1.022 175.576 176.600 -0.004 0.000 0.906 79 E CA -0.673 55.724 56.400 -0.005 0.000 0.781 79 E CB 2.934 32.632 29.700 -0.004 0.000 1.261 79 E HN -0.077 nan 8.360 nan 0.000 0.436 80 K N 0.885 121.284 120.400 -0.002 0.000 2.525 80 K HA 0.509 4.829 4.320 0.001 0.000 0.254 80 K C -1.754 174.844 176.600 -0.003 0.000 0.934 80 K CA -0.379 55.907 56.287 -0.002 0.000 0.802 80 K CB 1.843 34.343 32.500 -0.001 0.000 1.295 80 K HN 0.495 nan 8.250 nan 0.000 0.433 81 S N 0.813 116.510 115.700 -0.005 0.000 2.550 81 S HA 0.785 5.255 4.470 0.001 0.000 0.270 81 S C -0.632 173.963 174.600 -0.009 0.000 1.145 81 S CA -0.167 58.030 58.200 -0.006 0.000 0.852 81 S CB 1.650 64.847 63.200 -0.004 0.000 1.119 81 S HN 1.139 nan 8.310 nan 0.000 0.465 82 G N 1.830 110.624 108.800 -0.010 0.000 2.645 82 G HA2 -0.044 3.916 3.960 0.001 0.000 0.246 82 G HA3 -0.044 3.916 3.960 0.001 0.000 0.246 82 G C -1.311 173.578 174.900 -0.019 0.000 1.322 82 G CA 0.145 45.238 45.100 -0.013 0.000 0.898 82 G HN 0.813 nan 8.290 nan 0.000 0.573 83 E N -1.179 119.007 120.200 -0.023 0.000 2.372 83 E HA 0.739 5.089 4.350 0.001 0.000 0.279 83 E C 0.031 176.610 176.600 -0.035 0.000 0.946 83 E CA -0.157 56.223 56.400 -0.032 0.000 0.769 83 E CB 2.164 31.845 29.700 -0.031 0.000 1.230 83 E HN 1.228 nan 8.360 nan 0.000 0.442 84 T N -1.856 112.671 114.554 -0.046 0.000 2.731 84 T HA 0.910 5.261 4.350 0.001 0.000 0.300 84 T C -0.459 174.203 174.700 -0.063 0.000 1.283 84 T CA -0.744 61.328 62.100 -0.047 0.000 1.005 84 T CB 1.796 70.638 68.868 -0.044 0.000 1.420 84 T HN 0.903 nan 8.240 nan 0.000 0.503 85 G N -0.184 108.578 108.800 -0.063 0.000 2.657 85 G HA2 0.565 4.526 3.960 0.001 0.000 0.303 85 G HA3 0.565 4.526 3.960 0.001 0.000 0.303 85 G C -2.089 172.767 174.900 -0.073 0.000 1.457 85 G CA -0.550 44.505 45.100 -0.077 0.000 0.982 85 G HN 0.806 nan 8.290 nan 0.000 0.583 86 I N 0.047 120.561 120.570 -0.094 0.000 2.934 86 I HA 0.552 4.722 4.170 0.001 0.000 0.306 86 I C -0.256 175.788 176.117 -0.122 0.000 1.110 86 I CA -1.011 60.231 61.300 -0.096 0.000 1.019 86 I CB 2.539 40.479 38.000 -0.100 0.000 1.227 86 I HN 0.533 nan 8.210 nan 0.000 0.434 87 E N 3.868 124.001 120.200 -0.111 0.000 2.265 87 E HA 0.164 4.515 4.350 0.001 0.000 0.272 87 E C -0.986 175.493 176.600 -0.201 0.000 1.067 87 E CA 0.335 56.658 56.400 -0.129 0.000 0.900 87 E CB 0.378 30.027 29.700 -0.085 0.000 1.017 87 E HN 0.362 nan 8.360 nan 0.000 0.431 88 E N 1.985 121.989 120.200 -0.326 0.000 2.227 88 E HA 0.687 5.038 4.350 0.001 0.000 0.268 88 E C -0.402 175.856 176.600 -0.570 0.000 0.990 88 E CA -1.015 55.086 56.400 -0.499 0.000 0.856 88 E CB 1.793 31.075 29.700 -0.697 0.000 1.159 88 E HN 0.568 nan 8.360 nan 0.000 0.401 89 G N -0.051 108.495 108.800 -0.422 0.000 2.659 89 G HA2 0.490 4.451 3.960 0.001 0.000 0.296 89 G HA3 0.490 4.451 3.960 0.001 0.000 0.296 89 G C -1.651 173.303 174.900 0.089 0.000 1.369 89 G CA -0.348 44.678 45.100 -0.124 0.000 0.937 89 G HN 0.570 nan 8.290 nan 0.000 0.485 90 C N 2.096 121.626 119.300 0.383 0.000 2.626 90 C HA 0.549 5.010 4.460 0.001 0.000 0.310 90 C C 1.635 176.756 174.990 0.218 0.000 1.191 90 C CA -0.691 58.590 59.018 0.438 0.000 1.517 90 C CB 0.446 28.573 27.740 0.645 0.000 2.102 90 C HN 0.752 nan 8.230 nan 0.000 0.479 91 L N 3.031 124.353 121.223 0.164 0.000 2.201 91 L HA -0.024 4.317 4.340 0.001 0.000 0.212 91 L C 2.162 179.010 176.870 -0.036 0.000 1.105 91 L CA 1.240 56.112 54.840 0.054 0.000 0.775 91 L CB -0.294 41.805 42.059 0.067 0.000 0.913 91 L HN 0.767 nan 8.230 nan 0.000 0.440 92 S N -0.389 115.335 115.700 0.039 0.000 2.593 92 S HA 0.256 4.727 4.470 0.001 0.000 0.217 92 S C 0.771 175.337 174.600 -0.057 0.000 0.966 92 S CA 0.300 58.514 58.200 0.024 0.000 0.914 92 S CB 0.052 63.304 63.200 0.087 0.000 0.776 92 S HN 0.237 nan 8.310 nan 0.000 0.523 93 I N 2.176 122.712 120.570 -0.057 0.000 2.714 93 I HA 0.270 4.440 4.170 0.001 0.000 0.276 93 I C -3.007 173.079 176.117 -0.051 0.000 1.196 93 I CA -2.328 58.941 61.300 -0.051 0.000 1.068 93 I CB 1.621 39.604 38.000 -0.029 0.000 1.291 93 I HN -0.225 nan 8.210 nan 0.000 0.530 94 P HA -0.015 nan 4.420 nan 0.000 0.256 94 P C 0.197 177.483 177.300 -0.023 0.000 1.173 94 P CA 0.714 63.739 63.100 -0.124 0.000 0.768 94 P CB 0.232 31.838 31.700 -0.157 0.000 0.758 95 E N -0.595 119.608 120.200 0.004 0.000 3.799 95 E HA -0.285 4.066 4.350 0.001 0.000 0.320 95 E C -0.022 176.609 176.600 0.051 0.000 0.760 95 E CA 0.814 57.230 56.400 0.026 0.000 1.153 95 E CB -1.104 28.607 29.700 0.018 0.000 1.589 95 E HN 0.493 nan 8.360 nan 0.000 0.448 96 Q N 0.507 120.359 119.800 0.087 0.000 2.257 96 Q HA 0.476 4.816 4.340 0.001 0.000 0.255 96 Q C -0.518 175.612 176.000 0.216 0.000 0.920 96 Q CA 0.120 56.004 55.803 0.135 0.000 0.927 96 Q CB 1.189 30.006 28.738 0.132 0.000 1.229 96 Q HN 0.108 nan 8.270 nan 0.000 0.433 97 R N 0.983 121.573 120.500 0.150 0.000 2.686 97 R HA 0.949 5.290 4.340 0.001 0.000 0.283 97 R C -1.357 174.987 176.300 0.073 0.000 0.978 97 R CA -0.973 55.167 56.100 0.068 0.000 0.897 97 R CB 2.127 32.418 30.300 -0.014 0.000 1.192 97 R HN 0.627 nan 8.270 nan 0.000 0.457 98 A N 2.264 125.080 122.820 -0.008 0.000 2.604 98 A HA 0.435 4.755 4.320 0.001 0.000 0.295 98 A C -1.613 175.934 177.584 -0.062 0.000 1.067 98 A CA -0.745 51.318 52.037 0.044 0.000 0.683 98 A CB 1.497 20.628 19.000 0.218 0.000 1.281 98 A HN 0.693 nan 8.150 nan 0.000 0.407 99 L N 1.543 122.750 121.223 -0.027 0.000 2.397 99 L HA 0.723 5.064 4.340 0.001 0.000 0.271 99 L C -1.066 175.783 176.870 -0.035 0.000 1.148 99 L CA -0.294 54.511 54.840 -0.059 0.000 0.825 99 L CB 1.030 43.065 42.059 -0.039 0.000 1.117 99 L HN 0.521 nan 8.230 nan 0.000 0.456 100 V N 4.947 124.812 119.914 -0.082 0.000 2.841 100 V HA 0.478 4.599 4.120 0.001 0.000 0.310 100 V C -2.333 173.662 176.094 -0.165 0.000 1.090 100 V CA -1.240 61.004 62.300 -0.093 0.000 0.930 100 V CB 2.148 33.926 31.823 -0.075 0.000 1.014 100 V HN 0.730 nan 8.190 nan 0.000 0.425 101 P HA 0.486 nan 4.420 nan 0.000 0.286 101 P C -1.231 175.912 177.300 -0.262 0.000 1.269 101 P CA -0.439 62.544 63.100 -0.194 0.000 0.787 101 P CB 1.063 32.676 31.700 -0.145 0.000 0.920 102 R N 1.590 121.991 120.500 -0.165 0.000 2.855 102 R HA 0.751 5.092 4.340 0.001 0.000 0.266 102 R C -0.419 175.834 176.300 -0.079 0.000 1.034 102 R CA -1.231 54.789 56.100 -0.133 0.000 0.944 102 R CB 0.859 31.097 30.300 -0.103 0.000 1.219 102 R HN 0.454 nan 8.270 nan 0.000 0.474 103 A N 0.411 123.199 122.820 -0.053 0.000 2.371 103 A HA 0.143 4.464 4.320 0.001 0.000 0.257 103 A C 1.090 178.657 177.584 -0.029 0.000 1.089 103 A CA -0.119 51.898 52.037 -0.033 0.000 0.794 103 A CB 0.433 19.422 19.000 -0.019 0.000 1.029 103 A HN 0.921 nan 8.150 nan 0.000 0.488 104 E N 1.144 121.330 120.200 -0.023 0.000 2.076 104 E HA -0.043 4.307 4.350 0.001 0.000 0.190 104 E C 0.043 176.636 176.600 -0.012 0.000 0.979 104 E CA 0.960 57.348 56.400 -0.020 0.000 0.807 104 E CB 0.027 29.716 29.700 -0.017 0.000 0.761 104 E HN 0.632 nan 8.360 nan 0.000 0.454 105 K N 0.363 120.758 120.400 -0.008 0.000 2.316 105 K HA 0.520 4.841 4.320 0.001 0.000 0.251 105 K C -1.635 174.965 176.600 -0.001 0.000 0.934 105 K CA -0.737 55.549 56.287 -0.002 0.000 0.802 105 K CB 3.012 35.512 32.500 -0.001 0.000 1.171 105 K HN -0.114 nan 8.250 nan 0.000 0.426 106 V N 2.663 122.580 119.914 0.004 0.000 2.733 106 V HA 0.305 4.426 4.120 0.001 0.000 0.306 106 V C -1.480 174.617 176.094 0.006 0.000 1.084 106 V CA -0.741 61.562 62.300 0.004 0.000 0.905 106 V CB 2.046 33.873 31.823 0.006 0.000 1.010 106 V HN 0.705 nan 8.190 nan 0.000 0.424 107 K N 6.846 127.246 120.400 -0.000 0.000 2.358 107 K HA 0.753 5.074 4.320 0.001 0.000 0.260 107 K C -0.813 175.774 176.600 -0.021 0.000 0.956 107 K CA -0.572 55.712 56.287 -0.004 0.000 0.834 107 K CB 1.482 33.981 32.500 -0.003 0.000 1.102 107 K HN 0.747 nan 8.250 nan 0.000 0.431 108 I N -0.544 120.003 120.570 -0.038 0.000 3.170 108 I HA 0.643 4.813 4.170 0.001 0.000 0.312 108 I C -1.106 174.921 176.117 -0.149 0.000 1.085 108 I CA -1.294 59.956 61.300 -0.082 0.000 0.999 108 I CB 2.134 40.080 38.000 -0.091 0.000 1.233 108 I HN 0.538 nan 8.210 nan 0.000 0.467 109 R N 2.061 122.445 120.500 -0.195 0.000 2.621 109 R HA 0.879 5.219 4.340 0.001 0.000 0.292 109 R C -1.458 174.620 176.300 -0.370 0.000 0.969 109 R CA -0.442 55.499 56.100 -0.266 0.000 0.887 109 R CB 2.115 32.327 30.300 -0.147 0.000 1.180 109 R HN 1.062 nan 8.270 nan 0.000 0.450 110 A N 3.802 126.246 122.820 -0.628 0.000 2.557 110 A HA 0.566 4.886 4.320 0.001 0.000 0.292 110 A C -1.880 175.488 177.584 -0.359 0.000 1.139 110 A CA -0.773 50.955 52.037 -0.515 0.000 0.665 110 A CB 1.277 19.939 19.000 -0.564 0.000 1.285 110 A HN 0.552 nan 8.150 nan 0.000 0.433 111 L N 1.647 122.853 121.223 -0.028 0.000 2.322 111 L HA 0.450 4.791 4.340 0.001 0.000 0.281 111 L C -0.410 176.683 176.870 0.373 0.000 1.014 111 L CA -0.956 53.991 54.840 0.179 0.000 0.815 111 L CB 1.708 43.823 42.059 0.093 0.000 1.247 111 L HN 0.967 nan 8.230 nan 0.000 0.421 112 D N 1.504 122.148 120.400 0.407 0.000 2.447 112 D HA 0.076 4.716 4.640 0.001 0.000 0.265 112 D C 1.014 177.394 176.300 0.134 0.000 1.250 112 D CA -0.548 53.594 54.000 0.236 0.000 1.046 112 D CB 0.636 41.425 40.800 -0.019 0.000 1.095 112 D HN 0.360 nan 8.370 nan 0.000 0.555 113 R N -1.018 119.537 120.500 0.092 0.000 2.159 113 R HA -0.131 4.210 4.340 0.001 0.000 0.237 113 R C 0.229 176.568 176.300 0.064 0.000 1.131 113 R CA 1.365 57.517 56.100 0.086 0.000 0.982 113 R CB -0.067 30.290 30.300 0.094 0.000 0.868 113 R HN 0.429 nan 8.270 nan 0.000 0.453 114 D N -1.458 118.974 120.400 0.053 0.000 2.349 114 D HA 0.127 4.768 4.640 0.001 0.000 0.214 114 D C 0.793 177.125 176.300 0.053 0.000 1.063 114 D CA 0.839 54.865 54.000 0.043 0.000 0.847 114 D CB 0.862 41.679 40.800 0.028 0.000 0.933 114 D HN 0.435 nan 8.370 nan 0.000 0.513 115 G N 1.529 110.372 108.800 0.073 0.000 2.143 115 G HA2 -0.325 3.636 3.960 0.001 0.000 0.248 115 G HA3 -0.325 3.636 3.960 0.001 0.000 0.248 115 G C 0.093 175.046 174.900 0.088 0.000 0.991 115 G CA 0.010 45.157 45.100 0.078 0.000 0.689 115 G HN 0.334 nan 8.290 nan 0.000 0.522 116 K N 1.018 121.480 120.400 0.103 0.000 2.258 116 K HA 0.468 4.789 4.320 0.001 0.000 0.284 116 K C -2.562 174.156 176.600 0.196 0.000 1.051 116 K CA -1.957 54.396 56.287 0.110 0.000 0.923 116 K CB 1.277 33.825 32.500 0.081 0.000 1.046 116 K HN 0.038 nan 8.250 nan 0.000 0.474 117 P HA -0.009 nan 4.420 nan 0.000 0.268 117 P C -1.091 176.361 177.300 0.253 0.000 1.205 117 P CA 0.007 63.193 63.100 0.143 0.000 0.771 117 P CB 0.267 32.004 31.700 0.062 0.000 0.858 118 F N -1.153 118.807 119.950 0.016 0.000 2.678 118 F HA 0.582 5.110 4.527 0.001 0.000 0.308 118 F C -1.145 174.664 175.800 0.015 0.000 1.118 118 F CA -1.100 56.910 58.000 0.016 0.000 0.959 118 F CB 1.561 40.573 39.000 0.019 0.000 1.305 118 F HN 0.132 nan 8.300 nan 0.000 0.443 119 E N 2.246 122.503 120.200 0.094 0.000 2.183 119 E HA 0.636 4.987 4.350 0.001 0.000 0.271 119 E C -1.895 174.784 176.600 0.132 0.000 0.919 119 E CA -1.141 55.258 56.400 -0.002 0.000 0.781 119 E CB 2.879 32.588 29.700 0.016 0.000 1.140 119 E HN 0.682 nan 8.360 nan 0.000 0.402 120 L N 1.915 123.182 121.223 0.074 0.000 2.436 120 L HA 0.343 4.683 4.340 0.001 0.000 0.268 120 L C -1.282 175.629 176.870 0.068 0.000 0.974 120 L CA -0.270 54.653 54.840 0.139 0.000 0.826 120 L CB 1.914 44.120 42.059 0.245 0.000 1.291 120 L HN 0.427 nan 8.230 nan 0.000 0.406 121 E N 4.309 124.547 120.200 0.063 0.000 2.092 121 E HA 0.667 5.018 4.350 0.001 0.000 0.271 121 E C -0.964 175.661 176.600 0.041 0.000 0.919 121 E CA -0.671 55.753 56.400 0.039 0.000 0.760 121 E CB 1.664 31.382 29.700 0.030 0.000 1.106 121 E HN 0.729 nan 8.360 nan 0.000 0.408 122 A N 4.117 126.958 122.820 0.035 0.000 2.340 122 A HA 0.544 4.864 4.320 0.001 0.000 0.331 122 A C -0.564 177.031 177.584 0.019 0.000 1.140 122 A CA -0.643 51.413 52.037 0.033 0.000 0.801 122 A CB 1.155 20.179 19.000 0.040 0.000 1.234 122 A HN 0.572 nan 8.150 nan 0.000 0.469 123 D N -0.202 120.207 120.400 0.015 0.000 2.592 123 D HA 0.580 5.220 4.640 0.001 0.000 0.263 123 D C 0.762 177.063 176.300 0.002 0.000 1.132 123 D CA 0.628 54.632 54.000 0.006 0.000 0.996 123 D CB 1.946 42.749 40.800 0.005 0.000 1.442 123 D HN 1.106 nan 8.370 nan 0.000 0.486 124 G N 0.380 109.176 108.800 -0.006 0.000 2.594 124 G HA2 -0.331 3.630 3.960 0.001 0.000 0.297 124 G HA3 -0.331 3.630 3.960 0.001 0.000 0.297 124 G C 0.916 175.807 174.900 -0.015 0.000 1.273 124 G CA 0.511 45.604 45.100 -0.011 0.000 0.974 124 G HN 0.475 nan 8.290 nan 0.000 0.552 125 L N -0.363 120.850 121.223 -0.017 0.000 2.079 125 L HA 0.038 4.379 4.340 0.001 0.000 0.210 125 L C 2.712 179.574 176.870 -0.013 0.000 1.081 125 L CA 2.958 57.784 54.840 -0.024 0.000 0.752 125 L CB -0.754 41.291 42.059 -0.022 0.000 0.896 125 L HN 0.716 nan 8.230 nan 0.000 0.433 126 L N -0.234 120.991 121.223 0.004 0.000 1.994 126 L HA -0.132 4.209 4.340 0.001 0.000 0.208 126 L C 2.563 179.445 176.870 0.019 0.000 1.071 126 L CA 2.199 57.051 54.840 0.020 0.000 0.745 126 L CB -1.203 40.875 42.059 0.032 0.000 0.892 126 L HN 0.282 nan 8.230 nan 0.000 0.431 127 A N -0.412 122.416 122.820 0.012 0.000 1.908 127 A HA -0.229 4.091 4.320 0.001 0.000 0.218 127 A C 2.288 179.873 177.584 0.003 0.000 1.181 127 A CA 2.297 54.340 52.037 0.010 0.000 0.627 127 A CB -0.961 18.040 19.000 0.002 0.000 0.818 127 A HN 0.545 nan 8.150 nan 0.000 0.445 128 I N -1.165 119.398 120.570 -0.013 0.000 2.202 128 I HA -0.283 3.888 4.170 0.001 0.000 0.242 128 I C 2.708 178.820 176.117 -0.008 0.000 1.091 128 I CA 1.231 62.514 61.300 -0.028 0.000 1.368 128 I CB -0.470 37.494 38.000 -0.060 0.000 1.058 128 I HN 0.566 nan 8.210 nan 0.000 0.410 129 C N 1.435 120.729 119.300 -0.010 0.000 2.432 129 C HA -0.170 4.291 4.460 0.001 0.000 0.277 129 C C 2.782 177.818 174.990 0.076 0.000 1.249 129 C CA 0.853 59.878 59.018 0.012 0.000 1.725 129 C CB -0.886 26.858 27.740 0.006 0.000 2.028 129 C HN 0.400 nan 8.230 nan 0.000 0.477 130 I N 0.538 121.143 120.570 0.059 0.000 2.151 130 I HA -0.319 3.852 4.170 0.001 0.000 0.243 130 I C 2.738 178.900 176.117 0.075 0.000 1.080 130 I CA 2.096 63.436 61.300 0.065 0.000 1.339 130 I CB -0.725 37.304 38.000 0.050 0.000 1.039 130 I HN 0.530 nan 8.210 nan 0.000 0.409 131 Q N -0.538 119.304 119.800 0.070 0.000 2.084 131 Q HA -0.282 4.059 4.340 0.001 0.000 0.202 131 Q C 2.161 178.232 176.000 0.118 0.000 0.978 131 Q CA 1.905 57.752 55.803 0.074 0.000 0.844 131 Q CB -0.360 28.406 28.738 0.047 0.000 0.898 131 Q HN 0.576 nan 8.270 nan 0.000 0.426 132 H N 0.615 119.699 119.070 0.023 0.000 2.353 132 H HA -0.115 4.441 4.556 0.001 0.000 0.300 132 H C 1.746 177.088 175.328 0.023 0.000 1.090 132 H CA 1.574 57.639 56.048 0.028 0.000 1.327 132 H CB 0.372 30.150 29.762 0.027 0.000 1.383 132 H HN 0.130 nan 8.280 nan 0.000 0.508 133 E N 0.265 120.570 120.200 0.176 0.000 2.046 133 E HA -0.128 4.223 4.350 0.001 0.000 0.190 133 E C 2.385 179.035 176.600 0.084 0.000 0.982 133 E CA 0.993 57.482 56.400 0.148 0.000 0.800 133 E CB -0.358 29.423 29.700 0.134 0.000 0.756 133 E HN 0.599 nan 8.360 nan 0.000 0.449 134 M N 0.906 120.542 119.600 0.059 0.000 2.267 134 M HA -0.177 4.303 4.480 0.001 0.000 0.263 134 M C 1.384 177.697 176.300 0.022 0.000 1.063 134 M CA 1.157 56.480 55.300 0.039 0.000 1.090 134 M CB -0.187 32.433 32.600 0.032 0.000 1.392 134 M HN -0.076 nan 8.290 nan 0.000 0.422 135 D N -0.688 119.706 120.400 -0.009 0.000 2.144 135 D HA -0.146 4.495 4.640 0.001 0.000 0.200 135 D C 1.937 178.185 176.300 -0.086 0.000 0.978 135 D CA 1.088 55.054 54.000 -0.056 0.000 0.833 135 D CB -0.293 40.451 40.800 -0.093 0.000 0.961 135 D HN 0.327 nan 8.370 nan 0.000 0.470 136 H N 0.169 119.206 119.070 -0.055 0.000 2.352 136 H HA -0.019 4.537 4.556 0.001 0.000 0.299 136 H C 1.879 177.191 175.328 -0.026 0.000 1.097 136 H CA 0.728 56.742 56.048 -0.058 0.000 1.311 136 H CB -0.337 29.383 29.762 -0.071 0.000 1.377 136 H HN 0.203 nan 8.280 nan 0.000 0.504 137 L N 1.236 122.524 121.223 0.109 0.000 2.633 137 L HA -0.044 4.297 4.340 0.001 0.000 0.235 137 L C 1.237 178.137 176.870 0.051 0.000 1.163 137 L CA 0.372 55.251 54.840 0.065 0.000 0.859 137 L CB 0.014 42.097 42.059 0.041 0.000 0.973 137 L HN 0.120 nan 8.230 nan 0.000 0.451 138 V N -5.226 114.713 119.914 0.040 0.000 3.111 138 V HA 0.551 4.671 4.120 0.001 0.000 0.343 138 V C 1.022 177.120 176.094 0.007 0.000 1.417 138 V CA 0.090 62.401 62.300 0.018 0.000 1.142 138 V CB 0.093 31.918 31.823 0.003 0.000 1.114 138 V HN 0.285 nan 8.190 nan 0.000 0.520 139 G N 0.585 109.402 108.800 0.029 0.000 2.148 139 G HA2 -0.262 3.698 3.960 0.001 0.000 0.254 139 G HA3 -0.262 3.698 3.960 0.001 0.000 0.254 139 G C 0.148 175.028 174.900 -0.034 0.000 0.981 139 G CA 0.660 45.768 45.100 0.013 0.000 0.670 139 G HN 0.599 nan 8.290 nan 0.000 0.528 140 K N 0.250 120.609 120.400 -0.068 0.000 2.240 140 K HA 0.622 4.942 4.320 0.001 0.000 0.271 140 K C 0.409 176.865 176.600 -0.240 0.000 1.018 140 K CA -0.493 55.702 56.287 -0.152 0.000 0.874 140 K CB 0.883 33.293 32.500 -0.149 0.000 1.098 140 K HN 0.242 nan 8.250 nan 0.000 0.458 141 L N 3.812 124.888 121.223 -0.244 0.000 2.334 141 L HA 0.342 4.683 4.340 0.001 0.000 0.270 141 L C 1.487 178.236 176.870 -0.202 0.000 1.018 141 L CA -0.769 53.901 54.840 -0.283 0.000 0.811 141 L CB 0.642 42.560 42.059 -0.234 0.000 1.271 141 L HN 0.650 nan 8.230 nan 0.000 0.443 142 F N 1.145 121.049 119.950 -0.076 0.000 2.171 142 F HA -0.214 4.313 4.527 0.001 0.000 0.300 142 F C 2.193 178.099 175.800 0.178 0.000 1.090 142 F CA 1.345 59.456 58.000 0.184 0.000 1.293 142 F CB -0.627 38.525 39.000 0.254 0.000 1.013 142 F HN 0.542 nan 8.300 nan 0.000 0.486 143 M N 0.032 119.269 119.600 -0.605 0.000 2.539 143 M HA -0.095 4.386 4.480 0.001 0.000 0.261 143 M C 0.508 176.719 176.300 -0.149 0.000 1.069 143 M CA 1.833 56.902 55.300 -0.386 0.000 1.081 143 M CB -0.900 31.377 32.600 -0.539 0.000 1.412 143 M HN 0.010 nan 8.290 nan 0.000 0.482 144 D N 0.229 120.502 120.400 -0.212 0.000 2.371 144 D HA -0.057 4.583 4.640 0.001 0.000 0.221 144 D C 1.114 177.276 176.300 -0.230 0.000 0.986 144 D CA 1.083 54.932 54.000 -0.251 0.000 0.899 144 D CB -0.392 40.192 40.800 -0.359 0.000 0.902 144 D HN 0.621 nan 8.370 nan 0.000 0.530 145 Y N 0.241 120.555 120.300 0.022 0.000 2.500 145 Y HA 0.162 4.712 4.550 0.001 0.000 0.270 145 Y C 1.252 177.177 175.900 0.042 0.000 1.134 145 Y CA -0.195 57.930 58.100 0.042 0.000 1.293 145 Y CB 0.323 38.828 38.460 0.075 0.000 1.063 145 Y HN -0.171 nan 8.280 nan 0.000 0.534 146 L N -0.121 121.207 121.223 0.173 0.000 2.439 146 L HA 0.291 4.631 4.340 0.001 0.000 0.259 146 L C 0.869 177.776 176.870 0.061 0.000 1.129 146 L CA -0.980 53.930 54.840 0.117 0.000 0.803 146 L CB 0.633 42.760 42.059 0.112 0.000 1.161 146 L HN 0.004 nan 8.230 nan 0.000 0.462 147 S N 0.154 115.884 115.700 0.050 0.000 2.576 147 S HA 0.124 4.595 4.470 0.001 0.000 0.272 147 S C -1.894 172.715 174.600 0.015 0.000 1.352 147 S CA -0.841 57.377 58.200 0.030 0.000 1.021 147 S CB 0.832 64.048 63.200 0.027 0.000 0.887 147 S HN 0.417 nan 8.310 nan 0.000 0.542 148 P HA -0.096 nan 4.420 nan 0.000 0.215 148 P C 1.671 178.971 177.300 -0.001 0.000 1.153 148 P CA 0.788 63.886 63.100 -0.004 0.000 0.853 148 P CB -0.017 31.681 31.700 -0.004 0.000 0.788 149 L N -1.179 120.047 121.223 0.005 0.000 2.046 149 L HA -0.200 4.141 4.340 0.001 0.000 0.208 149 L C 2.174 179.049 176.870 0.009 0.000 1.077 149 L CA 1.870 56.714 54.840 0.006 0.000 0.747 149 L CB -0.297 41.767 42.059 0.009 0.000 0.896 149 L HN -0.212 nan 8.230 nan 0.000 0.432 150 K N -0.139 120.270 120.400 0.016 0.000 2.025 150 K HA -0.166 4.154 4.320 0.001 0.000 0.207 150 K C 2.116 178.723 176.600 0.012 0.000 1.049 150 K CA 1.594 57.895 56.287 0.023 0.000 0.933 150 K CB -0.289 32.235 32.500 0.040 0.000 0.714 150 K HN 0.419 nan 8.250 nan 0.000 0.438 151 Q N 0.094 119.893 119.800 -0.002 0.000 2.152 151 Q HA -0.239 4.101 4.340 0.001 0.000 0.206 151 Q C 2.173 178.158 176.000 -0.025 0.000 0.985 151 Q CA 1.625 57.412 55.803 -0.027 0.000 0.863 151 Q CB -0.157 28.557 28.738 -0.039 0.000 0.904 151 Q HN 0.449 nan 8.270 nan 0.000 0.422 152 Q N 0.270 120.061 119.800 -0.014 0.000 2.084 152 Q HA -0.142 4.199 4.340 0.001 0.000 0.202 152 Q C 2.131 178.128 176.000 -0.006 0.000 0.978 152 Q CA 1.095 56.892 55.803 -0.011 0.000 0.844 152 Q CB -0.079 28.655 28.738 -0.006 0.000 0.898 152 Q HN 0.325 nan 8.270 nan 0.000 0.426 153 R N 0.333 120.833 120.500 0.001 0.000 2.073 153 R HA -0.118 4.222 4.340 0.001 0.000 0.234 153 R C 2.308 178.611 176.300 0.005 0.000 1.134 153 R CA 1.277 57.381 56.100 0.006 0.000 0.952 153 R CB -0.448 29.860 30.300 0.014 0.000 0.850 153 R HN 0.257 nan 8.270 nan 0.000 0.433 154 I N 0.789 121.360 120.570 0.001 0.000 2.127 154 I HA -0.328 3.842 4.170 0.001 0.000 0.241 154 I C 2.505 178.613 176.117 -0.015 0.000 1.075 154 I CA 1.577 62.873 61.300 -0.005 0.000 1.334 154 I CB -0.278 37.704 38.000 -0.030 0.000 1.040 154 I HN 0.138 nan 8.210 nan 0.000 0.405 155 R N 0.398 120.884 120.500 -0.023 0.000 2.096 155 R HA -0.243 4.098 4.340 0.001 0.000 0.240 155 R C 2.318 178.615 176.300 -0.006 0.000 1.139 155 R CA 1.719 57.808 56.100 -0.019 0.000 0.952 155 R CB -0.468 29.820 30.300 -0.021 0.000 0.854 155 R HN 0.501 nan 8.270 nan 0.000 0.436 156 Q N 0.399 120.197 119.800 -0.003 0.000 2.084 156 Q HA -0.134 4.206 4.340 0.001 0.000 0.202 156 Q C 1.980 177.984 176.000 0.007 0.000 0.978 156 Q CA 1.381 57.186 55.803 0.003 0.000 0.844 156 Q CB -0.001 28.739 28.738 0.004 0.000 0.898 156 Q HN 0.309 nan 8.270 nan 0.000 0.426 157 K N 0.019 120.424 120.400 0.008 0.000 2.025 157 K HA -0.094 4.227 4.320 0.001 0.000 0.207 157 K C 2.103 178.711 176.600 0.012 0.000 1.049 157 K CA 1.202 57.497 56.287 0.012 0.000 0.933 157 K CB -0.074 32.436 32.500 0.017 0.000 0.714 157 K HN 0.009 nan 8.250 nan 0.000 0.438 158 V N 1.859 121.777 119.914 0.008 0.000 2.427 158 V HA -0.206 3.914 4.120 0.001 0.000 0.248 158 V C 2.390 178.494 176.094 0.018 0.000 1.051 158 V CA 2.400 64.704 62.300 0.007 0.000 1.048 158 V CB -0.654 31.167 31.823 -0.004 0.000 0.666 158 V HN 0.527 nan 8.190 nan 0.000 0.456 159 E N -0.114 120.095 120.200 0.014 0.000 2.505 159 E HA -0.001 4.350 4.350 0.001 0.000 0.197 159 E C 1.674 178.285 176.600 0.018 0.000 1.111 159 E CA 1.107 57.517 56.400 0.018 0.000 0.887 159 E CB -0.896 28.811 29.700 0.011 0.000 0.913 159 E HN 0.765 nan 8.360 nan 0.000 0.517 160 K N -0.361 120.050 120.400 0.019 0.000 2.402 160 K HA 0.557 4.878 4.320 0.001 0.000 0.204 160 K C 0.879 177.493 176.600 0.023 0.000 1.056 160 K CA 0.188 56.486 56.287 0.019 0.000 1.069 160 K CB -0.035 32.475 32.500 0.015 0.000 0.888 160 K HN 0.405 nan 8.250 nan 0.000 0.546 161 L N 0.000 121.241 121.223 0.029 0.000 2.949 161 L HA 0.000 4.341 4.340 0.001 0.000 0.249 161 L CA 0.000 54.862 54.840 0.036 0.000 0.813 161 L CB 0.000 42.081 42.059 0.037 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502