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 2i2u_1_G DATA FIRST_RESID 2 DATA SEQUENCE RRRVIGQRKI LPDPKFGSEL LAKFVNILMV DGKKSTAESI VYSALETLAQ DATA SEQUENCE RSGKSELEAF EVALENVRPT VEVKSRRVGG STYQVPVEVR PVRRNALAMR DATA SEQUENCE WIVEAARKRG DKSMALRLAN ELSDAAENKG TAVKKREDVH RMAEANKAFA 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.298 176.300 -0.003 0.000 0.893 2 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 2 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 3 R N 2.160 122.658 120.500 -0.003 0.000 2.547 3 R HA 0.301 4.641 4.340 0.000 0.000 0.258 3 R C -0.447 175.852 176.300 -0.002 0.000 1.115 3 R CA -0.142 55.957 56.100 -0.002 0.000 1.152 3 R CB -0.349 29.949 30.300 -0.002 0.000 1.221 3 R HN 0.400 nan 8.270 nan 0.000 0.539 4 R N -1.584 118.914 120.500 -0.002 0.000 2.907 4 R HA 0.119 4.459 4.340 0.000 0.000 0.246 4 R C -1.379 174.920 176.300 -0.002 0.000 1.082 4 R CA -0.225 55.874 56.100 -0.002 0.000 1.003 4 R CB 0.949 31.248 30.300 -0.003 0.000 1.261 4 R HN -0.141 nan 8.270 nan 0.000 0.474 5 V N 5.432 125.345 119.914 -0.002 0.000 2.622 5 V HA 0.378 4.498 4.120 0.000 0.000 0.296 5 V C 0.553 176.646 176.094 -0.002 0.000 1.174 5 V CA -0.501 61.798 62.300 -0.002 0.000 1.391 5 V CB -0.170 31.652 31.823 -0.001 0.000 1.553 5 V HN 0.560 nan 8.190 nan 0.000 0.581 6 I N 1.842 122.410 120.570 -0.003 0.000 2.598 6 I HA 0.165 4.335 4.170 0.000 0.000 0.284 6 I C 1.742 177.857 176.117 -0.003 0.000 1.140 6 I CA 0.615 61.914 61.300 -0.003 0.000 1.420 6 I CB 0.824 38.821 38.000 -0.004 0.000 1.387 6 I HN 0.463 nan 8.210 nan 0.000 0.553 7 G N 5.387 114.186 108.800 -0.002 0.000 2.605 7 G HA2 0.089 4.049 3.960 0.000 0.000 0.215 7 G HA3 0.089 4.049 3.960 0.000 0.000 0.215 7 G C 0.203 175.100 174.900 -0.004 0.000 1.279 7 G CA 0.952 46.051 45.100 -0.002 0.000 0.831 7 G HN 0.736 nan 8.290 nan 0.000 0.560 8 Q N -2.238 117.560 119.800 -0.004 0.000 2.919 8 Q HA 0.497 4.837 4.340 0.000 0.000 0.323 8 Q C -1.034 174.964 176.000 -0.004 0.000 0.829 8 Q CA -1.086 54.714 55.803 -0.005 0.000 0.803 8 Q CB 0.666 29.400 28.738 -0.006 0.000 1.423 8 Q HN 0.566 nan 8.270 nan 0.000 0.478 9 R N -0.042 120.456 120.500 -0.005 0.000 2.787 9 R HA 0.699 5.039 4.340 0.000 0.000 0.271 9 R C -0.843 175.455 176.300 -0.002 0.000 0.993 9 R CA -1.167 54.931 56.100 -0.003 0.000 0.993 9 R CB 1.323 31.620 30.300 -0.005 0.000 1.155 9 R HN 0.319 nan 8.270 nan 0.000 0.486 10 K N 2.599 122.999 120.400 0.000 0.000 2.211 10 K HA 0.335 4.655 4.320 0.000 0.000 0.275 10 K C -0.191 176.411 176.600 0.003 0.000 1.024 10 K CA -0.511 55.778 56.287 0.003 0.000 0.887 10 K CB 1.301 33.803 32.500 0.005 0.000 1.084 10 K HN 0.584 nan 8.250 nan 0.000 0.463 11 I N 3.632 124.205 120.570 0.004 0.000 2.416 11 I HA 0.017 4.187 4.170 0.000 0.000 0.288 11 I C 0.801 176.924 176.117 0.010 0.000 1.051 11 I CA -0.550 60.753 61.300 0.005 0.000 1.375 11 I CB 0.525 38.528 38.000 0.005 0.000 1.407 11 I HN 0.191 nan 8.210 nan 0.000 0.516 12 L N 9.554 130.783 121.223 0.010 0.000 2.513 12 L HA 0.180 4.520 4.340 0.000 0.000 0.272 12 L C -1.650 175.232 176.870 0.020 0.000 1.187 12 L CA -0.989 53.859 54.840 0.014 0.000 0.895 12 L CB 0.248 42.314 42.059 0.013 0.000 1.147 12 L HN 0.413 nan 8.230 nan 0.000 0.483 13 P HA -0.042 nan 4.420 nan 0.000 0.269 13 P C -0.743 176.584 177.300 0.045 0.000 1.217 13 P CA -0.392 62.728 63.100 0.034 0.000 0.783 13 P CB 0.445 32.165 31.700 0.034 0.000 0.898 14 D N 2.678 123.114 120.400 0.061 0.000 2.533 14 D HA -0.042 4.598 4.640 0.000 0.000 0.236 14 D C -1.099 175.262 176.300 0.101 0.000 1.137 14 D CA -1.059 52.998 54.000 0.095 0.000 0.867 14 D CB 0.360 41.241 40.800 0.134 0.000 1.170 14 D HN 0.187 nan 8.370 nan 0.000 0.474 15 P HA -0.131 nan 4.420 nan 0.000 0.215 15 P C 0.909 178.245 177.300 0.061 0.000 1.157 15 P CA 1.050 64.193 63.100 0.072 0.000 0.856 15 P CB 0.360 32.101 31.700 0.067 0.000 0.786 16 K N -0.355 120.111 120.400 0.110 0.000 1.993 16 K HA -0.016 4.304 4.320 0.000 0.000 0.220 16 K C 2.027 178.598 176.600 -0.049 0.000 1.028 16 K CA 1.224 57.504 56.287 -0.012 0.000 0.994 16 K CB -0.771 31.685 32.500 -0.073 0.000 0.788 16 K HN -0.035 nan 8.250 nan 0.000 0.445 17 F N 1.139 121.069 119.950 -0.033 0.000 2.664 17 F HA 0.039 4.566 4.527 0.000 0.000 0.297 17 F C 1.003 176.805 175.800 0.003 0.000 1.164 17 F CA 0.841 58.828 58.000 -0.022 0.000 1.472 17 F CB -0.708 38.299 39.000 0.011 0.000 1.108 17 F HN 0.393 nan 8.300 nan 0.000 0.596 18 G N 1.409 110.300 108.800 0.153 0.000 2.330 18 G HA2 -0.059 3.901 3.960 0.000 0.000 0.239 18 G HA3 -0.059 3.901 3.960 0.000 0.000 0.239 18 G C -0.144 174.817 174.900 0.101 0.000 0.818 18 G CA 0.425 45.583 45.100 0.095 0.000 1.189 18 G HN 0.551 nan 8.290 nan 0.000 0.337 19 S N 1.246 117.000 115.700 0.090 0.000 2.582 19 S HA 0.378 4.848 4.470 0.000 0.000 0.296 19 S C 0.953 175.581 174.600 0.047 0.000 1.118 19 S CA 0.370 58.609 58.200 0.064 0.000 0.947 19 S CB 0.645 63.883 63.200 0.062 0.000 1.131 19 S HN 0.566 nan 8.310 nan 0.000 0.453 20 E N 3.447 123.670 120.200 0.039 0.000 2.130 20 E HA -0.154 4.196 4.350 0.000 0.000 0.196 20 E C 1.547 178.166 176.600 0.031 0.000 0.998 20 E CA 1.295 57.714 56.400 0.032 0.000 0.806 20 E CB -0.062 29.655 29.700 0.028 0.000 0.738 20 E HN 0.635 nan 8.360 nan 0.000 0.459 21 L N 0.531 121.775 121.223 0.035 0.000 2.044 21 L HA -0.153 4.187 4.340 0.000 0.000 0.205 21 L C 2.539 179.415 176.870 0.010 0.000 1.075 21 L CA 0.681 55.550 54.840 0.048 0.000 0.747 21 L CB -0.244 41.858 42.059 0.073 0.000 0.903 21 L HN 0.180 nan 8.230 nan 0.000 0.435 22 L N -0.403 120.788 121.223 -0.053 0.000 2.197 22 L HA -0.286 4.054 4.340 0.000 0.000 0.215 22 L C 2.557 179.364 176.870 -0.106 0.000 1.095 22 L CA 1.380 56.112 54.840 -0.180 0.000 0.764 22 L CB -0.364 41.636 42.059 -0.099 0.000 0.897 22 L HN 0.298 nan 8.230 nan 0.000 0.436 23 A N -0.998 121.811 122.820 -0.017 0.000 1.943 23 A HA -0.151 4.169 4.320 0.000 0.000 0.213 23 A C 2.203 179.795 177.584 0.012 0.000 1.181 23 A CA 0.855 52.889 52.037 -0.004 0.000 0.653 23 A CB -0.237 18.773 19.000 0.016 0.000 0.833 23 A HN 0.263 nan 8.150 nan 0.000 0.451 24 K N -1.451 118.972 120.400 0.039 0.000 2.585 24 K HA -0.088 4.232 4.320 0.000 0.000 0.194 24 K C 1.045 177.707 176.600 0.103 0.000 1.037 24 K CA 0.936 57.254 56.287 0.052 0.000 0.964 24 K CB -0.310 32.226 32.500 0.061 0.000 0.787 24 K HN 0.439 nan 8.250 nan 0.000 0.488 25 F N -0.381 119.535 119.950 -0.057 0.000 2.754 25 F HA 0.008 4.535 4.527 0.000 0.000 0.297 25 F C 1.361 177.117 175.800 -0.074 0.000 1.122 25 F CA 0.224 58.207 58.000 -0.029 0.000 1.400 25 F CB 0.393 39.346 39.000 -0.078 0.000 1.117 25 F HN -0.085 nan 8.300 nan 0.000 0.587 26 V N -1.692 118.155 119.914 -0.112 0.000 2.599 26 V HA -0.072 4.048 4.120 0.000 0.000 0.245 26 V C 2.022 178.014 176.094 -0.170 0.000 1.046 26 V CA 1.624 63.816 62.300 -0.179 0.000 1.065 26 V CB -0.882 30.869 31.823 -0.119 0.000 0.703 26 V HN 0.223 nan 8.190 nan 0.000 0.464 27 N N 1.195 119.824 118.700 -0.118 0.000 2.149 27 N HA -0.106 4.634 4.740 0.000 0.000 0.188 27 N C 1.824 177.257 175.510 -0.129 0.000 1.019 27 N CA 2.054 55.045 53.050 -0.099 0.000 0.857 27 N CB -0.241 38.207 38.487 -0.066 0.000 0.997 27 N HN 0.439 nan 8.380 nan 0.000 0.426 28 I N 0.660 121.124 120.570 -0.177 0.000 2.439 28 I HA -0.111 4.059 4.170 0.000 0.000 0.251 28 I C 1.763 177.742 176.117 -0.230 0.000 1.139 28 I CA 0.556 61.738 61.300 -0.196 0.000 1.438 28 I CB -0.856 37.008 38.000 -0.226 0.000 1.085 28 I HN 0.052 nan 8.210 nan 0.000 0.427 29 L N 0.188 121.223 121.223 -0.312 0.000 2.653 29 L HA 0.208 4.548 4.340 0.000 0.000 0.232 29 L C 0.936 177.705 176.870 -0.168 0.000 1.169 29 L CA 0.242 54.917 54.840 -0.274 0.000 0.951 29 L CB -0.412 41.417 42.059 -0.384 0.000 1.181 29 L HN 0.015 nan 8.230 nan 0.000 0.460 30 M N -0.806 118.713 119.600 -0.136 0.000 2.167 30 M HA 0.218 4.698 4.480 0.000 0.000 0.300 30 M C -0.663 175.594 176.300 -0.071 0.000 1.171 30 M CA 0.216 55.460 55.300 -0.092 0.000 1.171 30 M CB 0.939 33.492 32.600 -0.077 0.000 1.396 30 M HN -0.181 nan 8.290 nan 0.000 0.466 31 V N 2.220 122.103 119.914 -0.052 0.000 2.735 31 V HA 0.109 4.229 4.120 0.000 0.000 0.276 31 V C -0.761 175.315 176.094 -0.030 0.000 1.083 31 V CA -0.387 61.889 62.300 -0.039 0.000 0.923 31 V CB 1.350 33.152 31.823 -0.036 0.000 1.053 31 V HN 1.037 nan 8.190 nan 0.000 0.471 32 D N 3.516 123.900 120.400 -0.027 0.000 2.673 32 D HA -0.242 4.398 4.640 0.000 0.000 0.186 32 D C 1.272 177.560 176.300 -0.020 0.000 1.079 32 D CA 2.320 56.308 54.000 -0.021 0.000 1.050 32 D CB -1.098 39.693 40.800 -0.016 0.000 1.118 32 D HN 1.555 nan 8.370 nan 0.000 0.426 33 G N -0.119 108.667 108.800 -0.023 0.000 2.485 33 G HA2 -0.232 3.728 3.960 0.000 0.000 0.181 33 G HA3 -0.232 3.728 3.960 0.000 0.000 0.181 33 G C 0.103 174.991 174.900 -0.019 0.000 0.999 33 G CA 0.087 45.175 45.100 -0.021 0.000 0.721 33 G HN 0.319 nan 8.290 nan 0.000 0.486 34 K N 1.420 121.809 120.400 -0.019 0.000 1.948 34 K HA 0.117 4.437 4.320 0.000 0.000 0.231 34 K C 1.490 178.079 176.600 -0.019 0.000 1.136 34 K CA 0.447 56.725 56.287 -0.015 0.000 1.185 34 K CB 0.313 32.805 32.500 -0.014 0.000 1.090 34 K HN 0.437 nan 8.250 nan 0.000 0.302 35 K N 0.808 121.199 120.400 -0.015 0.000 2.228 35 K HA -0.095 4.225 4.320 0.000 0.000 0.202 35 K C 1.957 178.554 176.600 -0.005 0.000 1.051 35 K CA 0.831 57.108 56.287 -0.016 0.000 0.960 35 K CB 0.181 32.674 32.500 -0.011 0.000 0.743 35 K HN 0.263 nan 8.250 nan 0.000 0.458 36 S N 0.328 116.031 115.700 0.004 0.000 2.380 36 S HA -0.155 4.315 4.470 0.000 0.000 0.217 36 S C 1.772 176.382 174.600 0.017 0.000 1.036 36 S CA 2.380 60.590 58.200 0.016 0.000 1.050 36 S CB -0.639 62.570 63.200 0.015 0.000 1.016 36 S HN 0.653 nan 8.310 nan 0.000 0.419 37 T N 0.847 115.407 114.554 0.009 0.000 2.918 37 T HA -0.008 4.342 4.350 0.000 0.000 0.271 37 T C 1.720 176.419 174.700 -0.002 0.000 1.104 37 T CA 1.261 63.366 62.100 0.009 0.000 1.114 37 T CB -0.703 68.167 68.868 0.004 0.000 0.855 37 T HN 0.452 nan 8.240 nan 0.000 0.518 38 A N 2.304 125.115 122.820 -0.016 0.000 1.858 38 A HA -0.110 4.210 4.320 0.000 0.000 0.216 38 A C 2.361 179.910 177.584 -0.058 0.000 1.190 38 A CA 1.445 53.456 52.037 -0.044 0.000 0.617 38 A CB -0.648 18.319 19.000 -0.055 0.000 0.827 38 A HN 0.591 nan 8.150 nan 0.000 0.443 39 E N 0.302 120.480 120.200 -0.037 0.000 2.204 39 E HA -0.120 4.230 4.350 0.000 0.000 0.195 39 E C 2.189 178.799 176.600 0.016 0.000 0.990 39 E CA 0.961 57.330 56.400 -0.053 0.000 0.821 39 E CB -0.179 29.573 29.700 0.086 0.000 0.750 39 E HN 0.611 nan 8.360 nan 0.000 0.477 40 S N 1.392 117.122 115.700 0.050 0.000 2.426 40 S HA -0.211 4.259 4.470 0.000 0.000 0.220 40 S C 2.056 176.696 174.600 0.067 0.000 1.040 40 S CA 1.132 59.379 58.200 0.078 0.000 1.094 40 S CB -0.451 62.779 63.200 0.050 0.000 1.072 40 S HN 0.202 nan 8.310 nan 0.000 0.415 41 I N 1.512 122.100 120.570 0.030 0.000 2.113 41 I HA -0.242 3.928 4.170 0.000 0.000 0.242 41 I C 2.295 178.431 176.117 0.031 0.000 1.064 41 I CA 1.168 62.488 61.300 0.033 0.000 1.320 41 I CB -0.812 37.197 38.000 0.015 0.000 1.028 41 I HN 0.134 nan 8.210 nan 0.000 0.406 42 V N 0.197 120.089 119.914 -0.037 0.000 2.250 42 V HA -0.344 3.776 4.120 0.000 0.000 0.253 42 V C 2.229 178.255 176.094 -0.114 0.000 1.065 42 V CA 2.285 64.525 62.300 -0.100 0.000 1.039 42 V CB -0.917 30.713 31.823 -0.321 0.000 0.647 42 V HN 0.326 nan 8.190 nan 0.000 0.446 43 Y N -0.363 119.964 120.300 0.045 0.000 2.347 43 Y HA 0.014 4.564 4.550 0.000 0.000 0.294 43 Y C 2.818 178.749 175.900 0.052 0.000 1.117 43 Y CA 0.837 58.963 58.100 0.044 0.000 1.184 43 Y CB -0.933 37.590 38.460 0.106 0.000 1.047 43 Y HN 0.213 nan 8.280 nan 0.000 0.546 44 S N -0.081 115.739 115.700 0.199 0.000 2.402 44 S HA -0.216 4.254 4.470 0.000 0.000 0.233 44 S C 2.066 176.728 174.600 0.104 0.000 1.030 44 S CA 1.439 59.717 58.200 0.131 0.000 1.003 44 S CB -0.278 62.978 63.200 0.094 0.000 0.813 44 S HN 0.435 nan 8.310 nan 0.000 0.477 45 A N 0.126 123.006 122.820 0.099 0.000 1.993 45 A HA 0.412 4.732 4.320 0.000 0.000 0.207 45 A C 1.953 179.583 177.584 0.077 0.000 1.224 45 A CA 0.279 52.366 52.037 0.083 0.000 0.749 45 A CB -0.656 18.397 19.000 0.088 0.000 0.884 45 A HN 0.468 nan 8.150 nan 0.000 0.467 46 L N 0.193 121.461 121.223 0.074 0.000 2.051 46 L HA -0.267 4.073 4.340 0.000 0.000 0.214 46 L C 2.512 179.400 176.870 0.030 0.000 1.076 46 L CA 2.297 57.151 54.840 0.023 0.000 0.758 46 L CB -0.084 41.960 42.059 -0.024 0.000 0.890 46 L HN 0.638 nan 8.230 nan 0.000 0.433 47 E N -1.214 119.031 120.200 0.075 0.000 2.112 47 E HA -0.217 4.133 4.350 0.000 0.000 0.190 47 E C 2.084 178.719 176.600 0.058 0.000 0.979 47 E CA 1.426 57.872 56.400 0.076 0.000 0.814 47 E CB -0.018 29.745 29.700 0.105 0.000 0.762 47 E HN 0.661 nan 8.360 nan 0.000 0.460 48 T N 0.256 114.845 114.554 0.058 0.000 2.653 48 T HA -0.262 4.088 4.350 0.000 0.000 0.268 48 T C 2.028 176.751 174.700 0.038 0.000 1.035 48 T CA 1.560 63.688 62.100 0.047 0.000 1.154 48 T CB -0.649 68.248 68.868 0.048 0.000 0.862 48 T HN 0.231 nan 8.240 nan 0.000 0.441 49 L N 0.859 122.105 121.223 0.037 0.000 2.027 49 L HA 0.069 4.409 4.340 0.000 0.000 0.206 49 L C 3.186 180.071 176.870 0.026 0.000 1.074 49 L CA 1.462 56.318 54.840 0.028 0.000 0.745 49 L CB -0.848 41.227 42.059 0.026 0.000 0.898 49 L HN 0.460 nan 8.230 nan 0.000 0.433 50 A N -0.808 122.030 122.820 0.029 0.000 1.986 50 A HA -0.286 4.034 4.320 0.000 0.000 0.220 50 A C 2.095 179.698 177.584 0.032 0.000 1.171 50 A CA 1.874 53.930 52.037 0.031 0.000 0.640 50 A CB -0.453 18.572 19.000 0.041 0.000 0.811 50 A HN 0.633 nan 8.150 nan 0.000 0.451 51 Q N -0.834 118.986 119.800 0.033 0.000 2.020 51 Q HA -0.100 4.240 4.340 0.000 0.000 0.198 51 Q C 2.152 178.166 176.000 0.023 0.000 0.974 51 Q CA 1.345 57.166 55.803 0.029 0.000 0.829 51 Q CB -0.173 28.584 28.738 0.031 0.000 0.894 51 Q HN 0.663 nan 8.270 nan 0.000 0.433 52 R N 0.328 120.841 120.500 0.022 0.000 2.328 52 R HA 0.013 4.353 4.340 0.000 0.000 0.207 52 R C 0.800 177.109 176.300 0.015 0.000 1.056 52 R CA 0.553 56.663 56.100 0.018 0.000 1.016 52 R CB 0.104 30.414 30.300 0.017 0.000 0.872 52 R HN -0.077 nan 8.270 nan 0.000 0.471 53 S N -0.156 115.554 115.700 0.017 0.000 2.259 53 S HA 0.256 4.726 4.470 0.000 0.000 0.181 53 S C 0.959 175.569 174.600 0.017 0.000 1.589 53 S CA -0.634 57.575 58.200 0.014 0.000 1.234 53 S CB 1.080 64.287 63.200 0.012 0.000 1.119 53 S HN 0.315 nan 8.310 nan 0.000 0.458 54 G N 3.140 111.950 108.800 0.016 0.000 2.537 54 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 54 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 54 G C 1.319 176.230 174.900 0.018 0.000 1.111 54 G CA 1.199 46.309 45.100 0.018 0.000 0.748 54 G HN 0.672 nan 8.290 nan 0.000 0.564 55 K N -0.318 120.091 120.400 0.016 0.000 2.071 55 K HA -0.138 4.182 4.320 0.000 0.000 0.217 55 K C 1.263 177.875 176.600 0.020 0.000 1.054 55 K CA 1.802 58.098 56.287 0.015 0.000 0.937 55 K CB -0.174 32.333 32.500 0.012 0.000 0.719 55 K HN 0.355 nan 8.250 nan 0.000 0.454 56 S N -3.887 111.828 115.700 0.024 0.000 2.714 56 S HA 0.112 4.582 4.470 0.000 0.000 0.282 56 S C -0.727 173.895 174.600 0.037 0.000 1.209 56 S CA -0.067 58.153 58.200 0.033 0.000 1.165 56 S CB 0.085 63.305 63.200 0.033 0.000 1.267 56 S HN 0.244 nan 8.310 nan 0.000 0.447 57 E N 0.305 120.532 120.200 0.045 0.000 2.399 57 E HA 0.319 4.669 4.350 0.000 0.000 0.206 57 E C 1.793 178.381 176.600 -0.020 0.000 0.812 57 E CA 1.038 57.457 56.400 0.031 0.000 1.138 57 E CB -0.265 29.492 29.700 0.095 0.000 1.140 57 E HN 0.551 nan 8.360 nan 0.000 0.536 58 L N -0.121 121.104 121.223 0.003 0.000 2.179 58 L HA 0.247 4.587 4.340 0.000 0.000 0.208 58 L C 2.384 179.274 176.870 0.033 0.000 1.096 58 L CA 1.484 56.317 54.840 -0.011 0.000 0.779 58 L CB -0.693 41.383 42.059 0.027 0.000 0.922 58 L HN 0.025 nan 8.230 nan 0.000 0.443 59 E N 2.190 122.408 120.200 0.030 0.000 2.106 59 E HA -0.228 4.122 4.350 0.000 0.000 0.192 59 E C 2.132 178.743 176.600 0.018 0.000 0.984 59 E CA 1.481 57.895 56.400 0.024 0.000 0.806 59 E CB -0.053 29.657 29.700 0.017 0.000 0.750 59 E HN 0.513 nan 8.360 nan 0.000 0.458 60 A N -0.080 122.752 122.820 0.021 0.000 2.093 60 A HA -0.173 4.147 4.320 0.000 0.000 0.222 60 A C 1.861 179.456 177.584 0.019 0.000 1.162 60 A CA 1.609 53.654 52.037 0.014 0.000 0.655 60 A CB -0.567 18.445 19.000 0.019 0.000 0.805 60 A HN 0.474 nan 8.150 nan 0.000 0.461 61 F N -0.916 118.952 119.950 -0.137 0.000 2.444 61 F HA 0.210 4.737 4.527 0.000 0.000 0.263 61 F C 1.957 177.664 175.800 -0.156 0.000 0.912 61 F CA 0.672 58.553 58.000 -0.199 0.000 1.122 61 F CB -0.437 38.386 39.000 -0.295 0.000 1.246 61 F HN 0.207 nan 8.300 nan 0.000 0.752 62 E N 0.528 120.865 120.200 0.228 0.000 2.072 62 E HA -0.291 4.059 4.350 0.000 0.000 0.218 62 E C 2.053 178.628 176.600 -0.041 0.000 1.051 62 E CA 2.628 59.094 56.400 0.110 0.000 0.880 62 E CB -0.921 28.843 29.700 0.108 0.000 0.783 62 E HN 0.298 nan 8.360 nan 0.000 0.473 63 V N 1.331 121.231 119.914 -0.023 0.000 2.233 63 V HA -0.318 3.802 4.120 0.000 0.000 0.247 63 V C 2.379 178.426 176.094 -0.078 0.000 1.050 63 V CA 2.028 64.306 62.300 -0.037 0.000 1.010 63 V CB -1.055 30.758 31.823 -0.017 0.000 0.637 63 V HN 0.443 nan 8.190 nan 0.000 0.444 64 A N -0.122 122.637 122.820 -0.102 0.000 1.997 64 A HA -0.246 4.074 4.320 0.000 0.000 0.221 64 A C 2.263 179.738 177.584 -0.181 0.000 1.172 64 A CA 2.458 54.419 52.037 -0.127 0.000 0.645 64 A CB -0.591 18.328 19.000 -0.135 0.000 0.813 64 A HN 0.647 nan 8.150 nan 0.000 0.454 65 L N -1.203 119.850 121.223 -0.283 0.000 2.202 65 L HA 0.115 4.455 4.340 0.000 0.000 0.205 65 L C 1.341 178.126 176.870 -0.143 0.000 1.083 65 L CA 1.178 55.835 54.840 -0.304 0.000 0.790 65 L CB -0.288 41.418 42.059 -0.588 0.000 0.942 65 L HN 0.318 nan 8.230 nan 0.000 0.452 66 E N 0.724 120.862 120.200 -0.103 0.000 2.385 66 E HA -0.120 4.230 4.350 0.000 0.000 0.201 66 E C 0.405 176.994 176.600 -0.019 0.000 1.250 66 E CA 0.110 56.487 56.400 -0.039 0.000 1.104 66 E CB -0.211 29.476 29.700 -0.022 0.000 1.174 66 E HN 0.548 nan 8.360 nan 0.000 0.461 67 N N -0.819 117.866 118.700 -0.024 0.000 2.612 67 N HA -0.084 4.656 4.740 0.000 0.000 0.224 67 N C 0.904 176.426 175.510 0.020 0.000 1.051 67 N CA 0.347 53.394 53.050 -0.005 0.000 0.889 67 N CB 0.703 39.177 38.487 -0.021 0.000 1.449 67 N HN 0.069 nan 8.380 nan 0.000 0.442 68 V N 0.309 120.233 119.914 0.017 0.000 3.299 68 V HA 0.444 4.564 4.120 0.000 0.000 0.369 68 V C -0.226 175.925 176.094 0.095 0.000 1.245 68 V CA -0.220 62.107 62.300 0.045 0.000 1.459 68 V CB -1.313 30.538 31.823 0.047 0.000 1.203 68 V HN 0.057 nan 8.190 nan 0.000 0.451 69 R N 3.645 124.202 120.500 0.095 0.000 2.220 69 R HA 0.396 4.736 4.340 0.000 0.000 0.340 69 R C -2.330 174.071 176.300 0.169 0.000 1.076 69 R CA -2.212 53.964 56.100 0.126 0.000 0.920 69 R CB 0.707 31.065 30.300 0.097 0.000 1.062 69 R HN 0.386 nan 8.270 nan 0.000 0.469 70 P HA -0.014 nan 4.420 nan 0.000 0.244 70 P C 0.575 177.974 177.300 0.164 0.000 1.769 70 P CA -0.053 62.998 63.100 -0.081 0.000 1.102 70 P CB 0.817 32.476 31.700 -0.068 0.000 1.937 71 T N 1.275 116.069 114.554 0.400 0.000 2.760 71 T HA -0.093 4.257 4.350 0.000 0.000 0.269 71 T C 0.616 175.473 174.700 0.261 0.000 1.047 71 T CA 1.296 63.555 62.100 0.266 0.000 1.139 71 T CB -0.216 68.748 68.868 0.160 0.000 0.855 71 T HN 0.127 nan 8.240 nan 0.000 0.471 72 V N 1.993 122.183 119.914 0.460 0.000 2.760 72 V HA 0.517 4.637 4.120 0.000 0.000 0.309 72 V C -0.315 175.886 176.094 0.178 0.000 1.077 72 V CA -1.095 61.363 62.300 0.263 0.000 0.910 72 V CB 2.081 34.032 31.823 0.214 0.000 1.008 72 V HN 0.649 nan 8.190 nan 0.000 0.424 73 E N 3.866 124.131 120.200 0.107 0.000 2.396 73 E HA 0.823 5.173 4.350 0.000 0.000 0.251 73 E C -1.317 175.321 176.600 0.063 0.000 0.949 73 E CA -0.856 55.583 56.400 0.066 0.000 0.834 73 E CB 2.380 32.134 29.700 0.089 0.000 1.309 73 E HN 0.441 nan 8.360 nan 0.000 0.405 74 V N -0.334 119.608 119.914 0.047 0.000 2.444 74 V HA 0.572 4.692 4.120 0.000 0.000 0.294 74 V C -0.404 175.711 176.094 0.036 0.000 1.022 74 V CA -0.990 61.334 62.300 0.041 0.000 0.850 74 V CB 1.007 32.850 31.823 0.033 0.000 0.992 74 V HN 0.574 nan 8.190 nan 0.000 0.426 75 K N 2.565 122.982 120.400 0.028 0.000 1.841 75 K HA 0.870 5.190 4.320 0.000 0.000 0.259 75 K C -0.077 176.526 176.600 0.005 0.000 0.999 75 K CA -0.166 56.130 56.287 0.015 0.000 1.053 75 K CB 1.607 34.111 32.500 0.007 0.000 2.249 75 K HN 1.136 nan 8.250 nan 0.000 0.894 76 S N -0.628 115.063 115.700 -0.016 0.000 2.622 76 S HA 0.629 5.099 4.470 0.000 0.000 0.275 76 S C -0.916 173.646 174.600 -0.063 0.000 1.112 76 S CA -1.081 57.100 58.200 -0.031 0.000 0.837 76 S CB 2.106 65.306 63.200 0.001 0.000 1.082 76 S HN 0.336 nan 8.310 nan 0.000 0.456 77 R N 0.334 120.774 120.500 -0.101 0.000 3.212 77 R HA 0.677 5.017 4.340 0.000 0.000 0.240 77 R C -0.832 175.392 176.300 -0.127 0.000 1.470 77 R CA -0.914 55.118 56.100 -0.114 0.000 1.041 77 R CB 0.924 31.133 30.300 -0.152 0.000 1.494 77 R HN 0.829 nan 8.270 nan 0.000 0.502 78 R N 0.207 120.633 120.500 -0.124 0.000 2.561 78 R HA 0.465 4.805 4.340 0.000 0.000 0.266 78 R C -1.625 174.613 176.300 -0.102 0.000 1.091 78 R CA -0.540 55.479 56.100 -0.135 0.000 0.927 78 R CB 2.224 32.462 30.300 -0.103 0.000 1.240 78 R HN 0.409 nan 8.270 nan 0.000 0.449 79 V N -0.594 119.255 119.914 -0.108 0.000 2.716 79 V HA 0.594 4.714 4.120 0.000 0.000 0.284 79 V C 0.385 176.451 176.094 -0.047 0.000 1.129 79 V CA 0.091 62.359 62.300 -0.052 0.000 0.926 79 V CB 0.986 32.805 31.823 -0.006 0.000 1.051 79 V HN 1.025 nan 8.190 nan 0.000 0.458 80 G N 2.325 111.102 108.800 -0.037 0.000 2.317 80 G HA2 0.211 4.171 3.960 0.000 0.000 0.227 80 G HA3 0.211 4.171 3.960 0.000 0.000 0.227 80 G C 1.310 176.185 174.900 -0.042 0.000 1.042 80 G CA 0.717 45.801 45.100 -0.026 0.000 0.623 80 G HN 2.581 nan 8.290 nan 0.000 0.509 81 G N -1.528 107.226 108.800 -0.077 0.000 2.834 81 G HA2 0.338 4.298 3.960 0.000 0.000 0.217 81 G HA3 0.338 4.298 3.960 0.000 0.000 0.217 81 G C -0.099 174.722 174.900 -0.131 0.000 0.974 81 G CA 0.752 45.804 45.100 -0.079 0.000 0.826 81 G HN 1.557 nan 8.290 nan 0.000 0.584 82 S N 0.466 116.025 115.700 -0.235 0.000 2.503 82 S HA 0.670 5.140 4.470 0.000 0.000 0.301 82 S C 1.144 175.402 174.600 -0.569 0.000 1.087 82 S CA 0.087 58.014 58.200 -0.455 0.000 1.042 82 S CB 2.142 64.903 63.200 -0.732 0.000 1.043 82 S HN 0.708 nan 8.310 nan 0.000 0.489 83 T N -0.457 113.824 114.554 -0.455 0.000 2.925 83 T HA 0.236 4.586 4.350 0.000 0.000 0.232 83 T C -0.224 174.359 174.700 -0.195 0.000 1.055 83 T CA 0.085 62.032 62.100 -0.254 0.000 1.419 83 T CB -0.819 68.003 68.868 -0.075 0.000 1.094 83 T HN 0.737 nan 8.240 nan 0.000 0.423 84 Y N 1.573 121.884 120.300 0.018 0.000 2.795 84 Y HA -0.117 4.433 4.550 0.000 0.000 0.031 84 Y C -0.328 175.569 175.900 -0.005 0.000 2.076 84 Y CA -0.890 57.236 58.100 0.044 0.000 1.211 84 Y CB -1.059 37.469 38.460 0.114 0.000 1.890 84 Y HN 0.469 nan 8.280 nan 0.000 0.286 85 Q N 3.124 123.028 119.800 0.174 0.000 2.301 85 Q HA 0.216 4.556 4.340 0.000 0.000 0.262 85 Q C -0.072 175.976 176.000 0.081 0.000 1.168 85 Q CA 0.018 55.874 55.803 0.089 0.000 0.908 85 Q CB 1.007 29.788 28.738 0.071 0.000 1.348 85 Q HN 0.320 nan 8.270 nan 0.000 0.441 86 V N 6.303 126.239 119.914 0.037 0.000 2.439 86 V HA 0.232 4.352 4.120 0.000 0.000 0.282 86 V C -1.894 174.224 176.094 0.039 0.000 1.039 86 V CA -1.738 60.583 62.300 0.035 0.000 0.913 86 V CB 1.520 33.299 31.823 -0.073 0.000 0.983 86 V HN 0.564 nan 8.190 nan 0.000 0.460 87 P HA 0.128 nan 4.420 nan 0.000 0.273 87 P C -0.426 176.910 177.300 0.060 0.000 1.428 87 P CA 0.247 63.385 63.100 0.063 0.000 0.995 87 P CB 1.288 33.031 31.700 0.071 0.000 1.286 88 V N 4.642 124.587 119.914 0.051 0.000 2.607 88 V HA 0.150 4.270 4.120 0.000 0.000 0.289 88 V C 0.060 176.191 176.094 0.062 0.000 1.053 88 V CA -0.548 61.780 62.300 0.047 0.000 0.996 88 V CB 0.754 32.595 31.823 0.031 0.000 0.995 88 V HN 0.404 nan 8.190 nan 0.000 0.476 89 E N 5.539 125.774 120.200 0.058 0.000 2.166 89 E HA 0.336 4.686 4.350 0.000 0.000 0.279 89 E C -0.357 176.282 176.600 0.065 0.000 1.095 89 E CA -0.282 56.159 56.400 0.067 0.000 0.888 89 E CB 0.569 30.300 29.700 0.053 0.000 1.041 89 E HN 0.398 nan 8.360 nan 0.000 0.414 90 V N 4.110 124.075 119.914 0.085 0.000 2.715 90 V HA 0.072 4.192 4.120 0.000 0.000 0.299 90 V C 1.074 177.205 176.094 0.062 0.000 1.054 90 V CA -0.226 62.120 62.300 0.075 0.000 1.077 90 V CB 0.552 32.433 31.823 0.097 0.000 0.972 90 V HN 0.640 nan 8.190 nan 0.000 0.484 91 R N 5.468 125.994 120.500 0.044 0.000 2.543 91 R HA 0.268 4.608 4.340 0.000 0.000 0.268 91 R C -1.347 174.974 176.300 0.034 0.000 1.067 91 R CA -1.576 54.545 56.100 0.035 0.000 1.142 91 R CB 0.802 31.115 30.300 0.023 0.000 1.110 91 R HN 0.503 nan 8.270 nan 0.000 0.549 92 P HA -0.096 nan 4.420 nan 0.000 0.219 92 P C 1.124 178.435 177.300 0.020 0.000 1.150 92 P CA 1.093 64.210 63.100 0.029 0.000 0.814 92 P CB 0.200 31.916 31.700 0.026 0.000 0.787 93 V N 0.984 120.906 119.914 0.014 0.000 2.358 93 V HA -0.141 3.979 4.120 0.000 0.000 0.246 93 V C 2.938 179.028 176.094 -0.006 0.000 1.047 93 V CA 1.934 64.237 62.300 0.006 0.000 1.035 93 V CB -1.396 30.429 31.823 0.004 0.000 0.658 93 V HN 0.082 nan 8.190 nan 0.000 0.452 94 R N -0.343 120.152 120.500 -0.009 0.000 2.236 94 R HA -0.043 4.297 4.340 0.000 0.000 0.208 94 R C 2.496 178.767 176.300 -0.048 0.000 1.036 94 R CA 0.352 56.433 56.100 -0.032 0.000 1.001 94 R CB -0.043 30.244 30.300 -0.022 0.000 0.896 94 R HN 0.353 nan 8.270 nan 0.000 0.464 95 R N 1.198 121.692 120.500 -0.009 0.000 2.132 95 R HA -0.182 4.158 4.340 0.000 0.000 0.233 95 R C 1.740 178.019 176.300 -0.035 0.000 1.125 95 R CA 1.778 57.881 56.100 0.006 0.000 0.914 95 R CB -1.394 28.928 30.300 0.037 0.000 0.845 95 R HN 0.427 nan 8.270 nan 0.000 0.431 96 N N 0.824 119.513 118.700 -0.018 0.000 2.020 96 N HA -0.253 4.487 4.740 0.000 0.000 0.200 96 N C 1.838 177.307 175.510 -0.068 0.000 1.054 96 N CA 2.028 55.070 53.050 -0.013 0.000 0.874 96 N CB -0.592 37.905 38.487 0.017 0.000 1.075 96 N HN 0.299 nan 8.380 nan 0.000 0.446 97 A N 1.754 124.522 122.820 -0.086 0.000 1.915 97 A HA -0.199 4.121 4.320 0.000 0.000 0.220 97 A C 2.510 179.900 177.584 -0.324 0.000 1.198 97 A CA 1.579 53.529 52.037 -0.146 0.000 0.647 97 A CB -1.033 17.890 19.000 -0.128 0.000 0.825 97 A HN 0.286 nan 8.150 nan 0.000 0.456 98 L N -1.345 119.615 121.223 -0.439 0.000 1.961 98 L HA -0.200 4.140 4.340 0.000 0.000 0.210 98 L C 3.195 179.307 176.870 -1.264 0.000 1.072 98 L CA 1.337 55.567 54.840 -1.017 0.000 0.749 98 L CB -0.668 40.915 42.059 -0.794 0.000 0.889 98 L HN 0.464 nan 8.230 nan 0.000 0.432 99 A N -0.483 122.086 122.820 -0.420 0.000 1.858 99 A HA -0.307 4.013 4.320 0.000 0.000 0.216 99 A C 2.279 179.889 177.584 0.044 0.000 1.190 99 A CA 2.180 54.282 52.037 0.109 0.000 0.617 99 A CB -0.669 18.421 19.000 0.151 0.000 0.827 99 A HN 0.450 nan 8.150 nan 0.000 0.443 100 M N -0.580 119.014 119.600 -0.011 0.000 2.089 100 M HA -0.241 4.239 4.480 0.000 0.000 0.257 100 M C 2.256 178.629 176.300 0.122 0.000 1.071 100 M CA 2.363 57.742 55.300 0.132 0.000 1.096 100 M CB -0.206 32.508 32.600 0.191 0.000 1.330 100 M HN 0.484 nan 8.290 nan 0.000 0.403 101 R N -0.514 119.926 120.500 -0.100 0.000 2.070 101 R HA -0.190 4.150 4.340 0.000 0.000 0.233 101 R C 2.057 178.351 176.300 -0.010 0.000 1.137 101 R CA 2.189 58.203 56.100 -0.142 0.000 0.945 101 R CB -0.610 29.501 30.300 -0.315 0.000 0.845 101 R HN 0.568 nan 8.270 nan 0.000 0.430 102 W N 1.019 122.330 121.300 0.019 0.000 2.325 102 W HA -0.174 4.486 4.660 0.000 0.000 0.299 102 W C 2.056 178.591 176.519 0.026 0.000 1.215 102 W CA 0.652 58.002 57.345 0.008 0.000 1.244 102 W CB -0.812 28.644 29.460 -0.007 0.000 1.140 102 W HN 0.186 nan 8.180 nan 0.000 0.523 103 I N -0.192 120.545 120.570 0.278 0.000 2.530 103 I HA -0.275 3.895 4.170 0.000 0.000 0.257 103 I C 1.924 178.174 176.117 0.223 0.000 1.179 103 I CA 0.948 62.379 61.300 0.219 0.000 1.440 103 I CB -0.570 37.554 38.000 0.207 0.000 1.087 103 I HN -0.237 nan 8.210 nan 0.000 0.440 104 V N -0.402 119.613 119.914 0.168 0.000 2.795 104 V HA -0.110 4.010 4.120 0.000 0.000 0.243 104 V C 2.347 178.470 176.094 0.049 0.000 1.069 104 V CA 0.869 63.204 62.300 0.057 0.000 1.089 104 V CB -0.434 31.312 31.823 -0.129 0.000 0.756 104 V HN 0.378 nan 8.190 nan 0.000 0.471 105 E N 1.351 121.599 120.200 0.080 0.000 2.136 105 E HA -0.331 4.019 4.350 0.000 0.000 0.202 105 E C 2.103 178.740 176.600 0.061 0.000 1.019 105 E CA 1.871 58.319 56.400 0.079 0.000 0.819 105 E CB -0.123 29.664 29.700 0.145 0.000 0.739 105 E HN 0.562 nan 8.360 nan 0.000 0.458 106 A N 0.937 123.800 122.820 0.072 0.000 2.178 106 A HA -0.053 4.267 4.320 0.000 0.000 0.218 106 A C 2.123 179.732 177.584 0.042 0.000 1.157 106 A CA 1.514 53.582 52.037 0.052 0.000 0.689 106 A CB -0.605 18.428 19.000 0.056 0.000 0.787 106 A HN 0.443 nan 8.150 nan 0.000 0.465 107 A N 0.687 123.532 122.820 0.040 0.000 2.292 107 A HA -0.329 3.991 4.320 0.000 0.000 0.215 107 A C 2.177 179.774 177.584 0.021 0.000 1.339 107 A CA 2.482 54.536 52.037 0.028 0.000 0.895 107 A CB -0.985 18.019 19.000 0.007 0.000 0.795 107 A HN 0.601 nan 8.150 nan 0.000 0.529 108 R N -0.472 120.036 120.500 0.013 0.000 2.103 108 R HA -0.145 4.195 4.340 0.000 0.000 0.242 108 R C 0.234 176.542 176.300 0.013 0.000 1.142 108 R CA 1.689 57.796 56.100 0.010 0.000 0.960 108 R CB -0.259 30.045 30.300 0.006 0.000 0.858 108 R HN 0.301 nan 8.270 nan 0.000 0.439 109 K N 1.453 121.862 120.400 0.016 0.000 2.081 109 K HA 0.005 4.325 4.320 0.000 0.000 0.230 109 K C 0.238 176.848 176.600 0.016 0.000 1.199 109 K CA 0.453 56.748 56.287 0.014 0.000 1.130 109 K CB 0.409 32.918 32.500 0.015 0.000 1.386 109 K HN 0.329 nan 8.250 nan 0.000 0.280 110 R N -1.313 119.196 120.500 0.015 0.000 3.054 110 R HA 0.043 4.383 4.340 0.000 0.000 0.112 110 R C 0.741 177.049 176.300 0.013 0.000 0.821 110 R CA 0.569 56.678 56.100 0.015 0.000 2.011 110 R CB 0.627 30.940 30.300 0.021 0.000 1.632 110 R HN 0.587 nan 8.270 nan 0.000 0.493 111 G N 1.956 110.763 108.800 0.012 0.000 2.157 111 G HA2 -0.207 3.753 3.960 0.000 0.000 0.239 111 G HA3 -0.207 3.753 3.960 0.000 0.000 0.239 111 G C -0.492 174.415 174.900 0.011 0.000 0.982 111 G CA 0.354 45.460 45.100 0.010 0.000 0.650 111 G HN 0.280 nan 8.290 nan 0.000 0.527 112 D N 0.041 120.449 120.400 0.014 0.000 2.377 112 D HA 0.437 5.077 4.640 0.000 0.000 0.245 112 D C 1.523 177.832 176.300 0.014 0.000 1.196 112 D CA -0.375 53.634 54.000 0.016 0.000 0.962 112 D CB 0.546 41.358 40.800 0.020 0.000 1.127 112 D HN 0.024 nan 8.370 nan 0.000 0.471 113 K N -0.374 120.034 120.400 0.015 0.000 2.366 113 K HA 0.049 4.369 4.320 0.000 0.000 0.198 113 K C 0.553 177.161 176.600 0.015 0.000 1.044 113 K CA 0.418 56.713 56.287 0.014 0.000 0.973 113 K CB 0.224 32.732 32.500 0.013 0.000 0.767 113 K HN 0.270 nan 8.250 nan 0.000 0.475 114 S N -1.059 114.652 115.700 0.018 0.000 2.615 114 S HA 0.216 4.686 4.470 0.000 0.000 0.268 114 S C -0.132 174.483 174.600 0.025 0.000 1.146 114 S CA -0.579 57.633 58.200 0.020 0.000 0.818 114 S CB 0.842 64.055 63.200 0.021 0.000 1.111 114 S HN -0.097 nan 8.310 nan 0.000 0.465 115 M N 2.200 121.816 119.600 0.026 0.000 2.629 115 M HA 0.153 4.633 4.480 0.000 0.000 0.257 115 M C 1.696 178.024 176.300 0.046 0.000 1.071 115 M CA 1.506 56.826 55.300 0.034 0.000 1.077 115 M CB -1.475 31.143 32.600 0.029 0.000 1.423 115 M HN 0.722 nan 8.290 nan 0.000 0.508 116 A N 0.258 123.103 122.820 0.041 0.000 1.836 116 A HA -0.153 4.167 4.320 0.000 0.000 0.212 116 A C 2.023 179.634 177.584 0.045 0.000 1.243 116 A CA 1.564 53.628 52.037 0.045 0.000 0.620 116 A CB -1.082 17.940 19.000 0.037 0.000 0.889 116 A HN 0.418 nan 8.150 nan 0.000 0.463 117 L N -0.771 120.474 121.223 0.037 0.000 2.137 117 L HA -0.275 4.065 4.340 0.000 0.000 0.213 117 L C 2.839 179.732 176.870 0.038 0.000 1.085 117 L CA 1.600 56.461 54.840 0.034 0.000 0.760 117 L CB -0.636 41.439 42.059 0.026 0.000 0.893 117 L HN 0.424 nan 8.230 nan 0.000 0.434 118 R N 0.093 120.618 120.500 0.041 0.000 2.151 118 R HA -0.206 4.134 4.340 0.000 0.000 0.220 118 R C 2.225 178.564 176.300 0.064 0.000 1.120 118 R CA 1.626 57.754 56.100 0.047 0.000 0.882 118 R CB -0.906 29.421 30.300 0.046 0.000 0.806 118 R HN 0.152 nan 8.270 nan 0.000 0.440 119 L N 0.703 121.978 121.223 0.087 0.000 2.351 119 L HA -0.229 4.111 4.340 0.000 0.000 0.220 119 L C 2.091 179.021 176.870 0.100 0.000 1.127 119 L CA 1.402 56.320 54.840 0.130 0.000 0.786 119 L CB -0.213 41.951 42.059 0.174 0.000 0.914 119 L HN 0.364 nan 8.230 nan 0.000 0.443 120 A N -0.141 122.722 122.820 0.071 0.000 1.832 120 A HA -0.167 4.153 4.320 0.000 0.000 0.214 120 A C 1.971 179.578 177.584 0.038 0.000 1.242 120 A CA 1.604 53.673 52.037 0.053 0.000 0.603 120 A CB -0.848 18.179 19.000 0.046 0.000 0.902 120 A HN 0.551 nan 8.150 nan 0.000 0.455 121 N N -0.376 118.344 118.700 0.032 0.000 2.149 121 N HA -0.195 4.545 4.740 0.000 0.000 0.188 121 N C 1.869 177.390 175.510 0.019 0.000 1.019 121 N CA 1.134 54.197 53.050 0.022 0.000 0.857 121 N CB -0.120 38.379 38.487 0.020 0.000 0.997 121 N HN 0.587 nan 8.380 nan 0.000 0.426 122 E N 1.948 122.165 120.200 0.028 0.000 2.017 122 E HA -0.146 4.204 4.350 0.000 0.000 0.193 122 E C 2.049 178.653 176.600 0.007 0.000 0.997 122 E CA 0.920 57.335 56.400 0.026 0.000 0.804 122 E CB -0.173 29.556 29.700 0.049 0.000 0.757 122 E HN 0.341 nan 8.360 nan 0.000 0.448 123 L N 0.758 121.986 121.223 0.009 0.000 2.265 123 L HA -0.125 4.215 4.340 0.000 0.000 0.215 123 L C 2.728 179.570 176.870 -0.047 0.000 1.117 123 L CA 0.855 55.668 54.840 -0.045 0.000 0.782 123 L CB -0.278 41.764 42.059 -0.030 0.000 0.914 123 L HN 0.107 nan 8.230 nan 0.000 0.441 124 S N -0.671 115.020 115.700 -0.016 0.000 2.453 124 S HA -0.101 4.369 4.470 0.000 0.000 0.231 124 S C 0.714 175.302 174.600 -0.020 0.000 1.005 124 S CA 0.459 58.651 58.200 -0.013 0.000 0.949 124 S CB -0.232 62.969 63.200 0.001 0.000 0.774 124 S HN 0.350 nan 8.310 nan 0.000 0.510 125 D N 2.561 122.949 120.400 -0.020 0.000 2.662 125 D HA 0.329 4.969 4.640 0.000 0.000 0.228 125 D C 0.807 177.088 176.300 -0.032 0.000 1.093 125 D CA 0.180 54.168 54.000 -0.020 0.000 1.075 125 D CB 0.150 40.942 40.800 -0.014 0.000 1.122 125 D HN 0.380 nan 8.370 nan 0.000 0.475 126 A N 1.544 124.342 122.820 -0.035 0.000 3.488 126 A HA 0.252 4.572 4.320 0.000 0.000 0.147 126 A C 2.149 179.714 177.584 -0.031 0.000 1.216 126 A CA 0.858 52.868 52.037 -0.044 0.000 0.998 126 A CB -0.861 18.115 19.000 -0.041 0.000 1.066 126 A HN 0.351 nan 8.150 nan 0.000 0.548 127 A N -0.146 122.659 122.820 -0.024 0.000 1.927 127 A HA -0.281 4.039 4.320 0.000 0.000 0.220 127 A C 1.905 179.482 177.584 -0.012 0.000 1.185 127 A CA 2.503 54.531 52.037 -0.016 0.000 0.639 127 A CB -1.278 17.715 19.000 -0.011 0.000 0.820 127 A HN 0.835 nan 8.150 nan 0.000 0.451 128 E N -0.977 119.215 120.200 -0.012 0.000 2.118 128 E HA -0.228 4.122 4.350 0.000 0.000 0.195 128 E C -0.125 176.469 176.600 -0.011 0.000 0.992 128 E CA 0.800 57.194 56.400 -0.010 0.000 0.804 128 E CB -0.593 29.101 29.700 -0.009 0.000 0.741 128 E HN 0.450 nan 8.360 nan 0.000 0.458 129 N N 1.298 119.989 118.700 -0.015 0.000 2.708 129 N HA -0.120 4.620 4.740 0.000 0.000 0.255 129 N C -0.329 175.173 175.510 -0.014 0.000 1.046 129 N CA 0.939 53.979 53.050 -0.016 0.000 0.715 129 N CB -0.515 37.963 38.487 -0.015 0.000 0.895 129 N HN 0.342 nan 8.380 nan 0.000 0.545 130 K N -0.903 119.490 120.400 -0.012 0.000 2.444 130 K HA 0.166 4.486 4.320 0.000 0.000 0.193 130 K C 1.475 178.071 176.600 -0.008 0.000 1.024 130 K CA 0.578 56.860 56.287 -0.009 0.000 1.077 130 K CB 0.521 33.017 32.500 -0.006 0.000 0.833 130 K HN 0.410 nan 8.250 nan 0.000 0.517 131 G N 0.786 109.581 108.800 -0.009 0.000 2.857 131 G HA2 0.116 4.076 3.960 0.000 0.000 0.217 131 G HA3 0.116 4.076 3.960 0.000 0.000 0.217 131 G C 0.798 175.691 174.900 -0.011 0.000 1.357 131 G CA -0.110 44.987 45.100 -0.005 0.000 1.033 131 G HN 0.069 nan 8.290 nan 0.000 0.571 132 T N -1.414 113.136 114.554 -0.006 0.000 2.969 132 T HA -0.083 4.267 4.350 0.000 0.000 0.271 132 T C 2.346 177.025 174.700 -0.036 0.000 1.127 132 T CA 1.660 63.750 62.100 -0.017 0.000 1.102 132 T CB -0.412 68.456 68.868 -0.001 0.000 0.855 132 T HN 0.768 nan 8.240 nan 0.000 0.536 133 A N 1.803 124.607 122.820 -0.026 0.000 1.958 133 A HA -0.063 4.257 4.320 0.000 0.000 0.221 133 A C 2.711 180.260 177.584 -0.059 0.000 1.178 133 A CA 2.115 54.130 52.037 -0.036 0.000 0.642 133 A CB -1.133 17.854 19.000 -0.022 0.000 0.816 133 A HN 0.871 nan 8.150 nan 0.000 0.453 134 V N -2.958 116.927 119.914 -0.048 0.000 2.591 134 V HA 0.013 4.133 4.120 0.000 0.000 0.249 134 V C 2.028 178.079 176.094 -0.072 0.000 1.053 134 V CA 2.359 64.629 62.300 -0.051 0.000 1.068 134 V CB -0.637 31.165 31.823 -0.034 0.000 0.689 134 V HN 0.323 nan 8.190 nan 0.000 0.462 135 K N -0.283 120.071 120.400 -0.076 0.000 2.486 135 K HA 0.085 4.405 4.320 0.000 0.000 0.194 135 K C 1.856 178.363 176.600 -0.155 0.000 1.033 135 K CA 0.662 56.895 56.287 -0.091 0.000 1.004 135 K CB 0.025 32.485 32.500 -0.067 0.000 0.798 135 K HN 0.423 nan 8.250 nan 0.000 0.495 136 K N -0.592 119.692 120.400 -0.193 0.000 2.831 136 K HA 0.185 4.505 4.320 0.000 0.000 0.251 136 K C 1.701 178.091 176.600 -0.349 0.000 1.221 136 K CA 0.005 56.081 56.287 -0.352 0.000 0.976 136 K CB -0.347 31.924 32.500 -0.383 0.000 1.745 136 K HN -0.196 nan 8.250 nan 0.000 0.414 137 R N 2.153 122.488 120.500 -0.275 0.000 2.112 137 R HA -0.119 4.221 4.340 0.000 0.000 0.242 137 R C 1.246 177.467 176.300 -0.132 0.000 1.137 137 R CA 1.677 57.651 56.100 -0.210 0.000 0.944 137 R CB -0.456 29.793 30.300 -0.084 0.000 0.857 137 R HN 0.385 nan 8.270 nan 0.000 0.435 138 E N -0.083 120.065 120.200 -0.087 0.000 2.482 138 E HA -0.104 4.246 4.350 0.000 0.000 0.200 138 E C 0.169 176.729 176.600 -0.066 0.000 1.147 138 E CA 0.254 56.625 56.400 -0.047 0.000 0.912 138 E CB 0.126 29.804 29.700 -0.038 0.000 0.938 138 E HN 0.335 nan 8.360 nan 0.000 0.519 139 D N -1.296 119.034 120.400 -0.116 0.000 2.218 139 D HA 0.000 4.640 4.640 0.000 0.000 0.307 139 D C 1.760 177.970 176.300 -0.151 0.000 1.086 139 D CA 0.184 54.111 54.000 -0.122 0.000 0.886 139 D CB 0.558 41.269 40.800 -0.149 0.000 1.645 139 D HN -0.022 nan 8.370 nan 0.000 0.523 140 V N 1.408 121.173 119.914 -0.248 0.000 2.358 140 V HA -0.161 3.959 4.120 0.000 0.000 0.246 140 V C 2.010 177.985 176.094 -0.197 0.000 1.047 140 V CA 1.404 63.523 62.300 -0.301 0.000 1.035 140 V CB -0.424 31.100 31.823 -0.498 0.000 0.658 140 V HN 0.248 nan 8.190 nan 0.000 0.452 141 H N -0.449 118.583 119.070 -0.064 0.000 2.544 141 H HA 0.112 4.668 4.556 0.000 0.000 0.269 141 H C 2.327 177.637 175.328 -0.029 0.000 0.970 141 H CA 0.988 57.017 56.048 -0.032 0.000 1.219 141 H CB 0.046 29.795 29.762 -0.023 0.000 1.421 141 H HN 0.387 nan 8.280 nan 0.000 0.555 142 R N 0.257 120.796 120.500 0.064 0.000 2.070 142 R HA -0.150 4.190 4.340 0.000 0.000 0.232 142 R C 2.012 178.324 176.300 0.020 0.000 1.138 142 R CA 1.521 57.637 56.100 0.027 0.000 0.936 142 R CB -0.100 30.196 30.300 -0.006 0.000 0.839 142 R HN 0.023 nan 8.270 nan 0.000 0.429 143 M N 1.200 120.802 119.600 0.003 0.000 2.255 143 M HA -0.123 4.357 4.480 0.000 0.000 0.260 143 M C 1.192 177.509 176.300 0.028 0.000 1.069 143 M CA 2.098 57.401 55.300 0.006 0.000 1.089 143 M CB -0.646 31.949 32.600 -0.009 0.000 1.269 143 M HN 0.362 nan 8.290 nan 0.000 0.434 144 A N -1.133 121.715 122.820 0.046 0.000 2.275 144 A HA 0.195 4.515 4.320 0.000 0.000 0.276 144 A C 1.128 178.750 177.584 0.063 0.000 1.232 144 A CA 0.571 52.649 52.037 0.069 0.000 0.814 144 A CB -0.392 18.674 19.000 0.110 0.000 1.145 144 A HN 0.649 nan 8.150 nan 0.000 0.508 145 E N -2.995 117.240 120.200 0.058 0.000 4.312 145 E HA -0.322 4.028 4.350 0.000 0.000 0.192 145 E C 1.080 177.693 176.600 0.020 0.000 1.286 145 E CA 3.241 59.658 56.400 0.029 0.000 2.287 145 E CB -1.791 27.918 29.700 0.015 0.000 1.864 145 E HN 1.460 nan 8.360 nan 0.000 0.348 146 A N 0.061 122.893 122.820 0.020 0.000 2.346 146 A HA 0.178 4.498 4.320 0.000 0.000 0.242 146 A C 1.178 178.771 177.584 0.014 0.000 1.323 146 A CA 0.931 52.975 52.037 0.011 0.000 0.940 146 A CB -0.398 18.606 19.000 0.007 0.000 0.943 146 A HN 0.336 nan 8.150 nan 0.000 0.501 147 N N -0.609 118.105 118.700 0.024 0.000 1.938 147 N HA 0.017 4.757 4.740 0.000 0.000 0.225 147 N C -0.336 175.203 175.510 0.049 0.000 1.400 147 N CA 0.012 53.081 53.050 0.032 0.000 0.772 147 N CB 0.287 38.797 38.487 0.039 0.000 1.124 147 N HN 0.343 nan 8.380 nan 0.000 0.513 148 K N 1.375 121.801 120.400 0.044 0.000 2.978 148 K HA 0.164 4.484 4.320 0.000 0.000 0.261 148 K C 0.083 176.715 176.600 0.053 0.000 1.181 148 K CA 0.010 56.331 56.287 0.058 0.000 1.164 148 K CB -0.148 32.377 32.500 0.041 0.000 1.331 148 K HN 0.140 nan 8.250 nan 0.000 0.266 149 A N 1.206 124.065 122.820 0.064 0.000 3.245 149 A HA 0.364 4.684 4.320 0.000 0.000 0.282 149 A C -0.002 177.613 177.584 0.051 0.000 1.417 149 A CA -0.297 51.744 52.037 0.005 0.000 1.149 149 A CB -0.511 18.460 19.000 -0.048 0.000 1.155 149 A HN 0.669 nan 8.150 nan 0.000 0.602 150 F N -0.859 119.083 119.950 -0.014 0.000 3.430 150 F HA 0.326 4.853 4.527 0.000 0.000 0.379 150 F C 0.832 176.640 175.800 0.012 0.000 1.157 150 F CA 0.494 58.496 58.000 0.003 0.000 0.700 150 F CB -0.486 38.526 39.000 0.021 0.000 1.878 150 F HN 0.836 nan 8.300 nan 0.000 0.454 151 A N 0.000 122.925 122.820 0.174 0.000 2.254 151 A HA 0.000 4.320 4.320 0.000 0.000 0.244 151 A CA 0.000 52.107 52.037 0.117 0.000 0.836 151 A CB 0.000 19.052 19.000 0.087 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486