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 2hgr_1_M DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.599 176.600 -0.001 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 4 I N 2.525 123.094 120.570 -0.002 0.000 2.330 4 I HA 0.384 4.554 4.170 -0.000 0.000 0.289 4 I C -0.168 175.948 176.117 -0.002 0.000 1.001 4 I CA -0.945 60.354 61.300 -0.002 0.000 1.193 4 I CB 1.249 39.248 38.000 -0.002 0.000 1.345 4 I HN 0.475 nan 8.210 nan 0.000 0.461 5 R N 8.877 129.376 120.500 -0.002 0.000 2.457 5 R HA 0.749 5.089 4.340 -0.000 0.000 0.284 5 R C -1.131 175.167 176.300 -0.003 0.000 1.024 5 R CA -0.111 55.988 56.100 -0.002 0.000 1.025 5 R CB 0.852 31.151 30.300 -0.002 0.000 1.063 5 R HN 0.632 nan 8.270 nan 0.000 0.493 6 I N -1.692 118.877 120.570 -0.003 0.000 2.913 6 I HA 0.542 4.712 4.170 -0.000 0.000 0.302 6 I C -1.343 174.772 176.117 -0.003 0.000 1.246 6 I CA -1.195 60.102 61.300 -0.004 0.000 1.010 6 I CB 2.823 40.820 38.000 -0.004 0.000 1.259 6 I HN 0.504 nan 8.210 nan 0.000 0.434 7 K N 4.977 125.374 120.400 -0.005 0.000 2.502 7 K HA 0.575 4.895 4.320 -0.000 0.000 0.254 7 K C -1.573 175.022 176.600 -0.008 0.000 0.947 7 K CA -0.673 55.611 56.287 -0.005 0.000 0.834 7 K CB 2.618 35.114 32.500 -0.006 0.000 1.112 7 K HN 0.495 nan 8.250 nan 0.000 0.427 8 L N 4.878 126.097 121.223 -0.006 0.000 2.345 8 L HA 0.392 4.732 4.340 -0.000 0.000 0.274 8 L C -0.514 176.353 176.870 -0.006 0.000 0.999 8 L CA -0.665 54.170 54.840 -0.009 0.000 0.849 8 L CB 1.100 43.154 42.059 -0.007 0.000 1.220 8 L HN 0.616 nan 8.230 nan 0.000 0.422 9 R N 2.502 122.991 120.500 -0.018 0.000 2.229 9 R HA 0.749 5.089 4.340 -0.000 0.000 0.328 9 R C -0.074 176.199 176.300 -0.046 0.000 1.009 9 R CA -0.563 55.523 56.100 -0.023 0.000 0.864 9 R CB 1.415 31.689 30.300 -0.042 0.000 1.085 9 R HN 0.540 nan 8.270 nan 0.000 0.453 10 G N 1.556 110.340 108.800 -0.026 0.000 2.619 10 G HA2 0.404 4.364 3.960 -0.000 0.000 0.296 10 G HA3 0.404 4.364 3.960 -0.000 0.000 0.296 10 G C -0.846 174.030 174.900 -0.040 0.000 1.334 10 G CA -0.905 44.173 45.100 -0.036 0.000 0.934 10 G HN 0.561 nan 8.290 nan 0.000 0.476 11 F N -0.450 119.401 119.950 -0.166 0.000 2.173 11 F HA 0.138 4.665 4.527 -0.000 0.000 0.271 11 F C 1.597 177.242 175.800 -0.258 0.000 1.153 11 F CA -0.060 57.808 58.000 -0.221 0.000 1.095 11 F CB 0.274 39.211 39.000 -0.104 0.000 1.055 11 F HN 0.316 nan 8.300 nan 0.000 0.519 12 D N 0.710 121.179 120.400 0.116 0.000 2.622 12 D HA -0.234 4.406 4.640 -0.000 0.000 0.227 12 D C -0.229 176.154 176.300 0.138 0.000 1.159 12 D CA 0.768 54.815 54.000 0.078 0.000 0.865 12 D CB 0.222 41.070 40.800 0.080 0.000 1.207 12 D HN 0.329 nan 8.370 nan 0.000 0.492 13 H N 3.068 122.236 119.070 0.164 0.000 2.638 13 H HA 0.161 4.717 4.556 -0.000 0.000 0.293 13 H C -0.071 175.342 175.328 0.142 0.000 1.316 13 H CA -0.118 56.098 56.048 0.281 0.000 1.099 13 H CB 0.191 30.142 29.762 0.314 0.000 1.515 13 H HN 0.337 nan 8.280 nan 0.000 0.505 14 K N -1.389 119.058 120.400 0.079 0.000 2.604 14 K HA -0.009 4.311 4.320 -0.000 0.000 0.201 14 K C 1.755 178.365 176.600 0.016 0.000 1.733 14 K CA 0.552 56.868 56.287 0.048 0.000 1.115 14 K CB 0.384 32.931 32.500 0.080 0.000 1.532 14 K HN 0.127 nan 8.250 nan 0.000 0.595 15 T N 0.996 115.564 114.554 0.023 0.000 2.777 15 T HA -0.036 4.314 4.350 -0.000 0.000 0.266 15 T C 1.510 176.208 174.700 -0.003 0.000 1.040 15 T CA 1.075 63.184 62.100 0.015 0.000 1.141 15 T CB 0.015 68.898 68.868 0.025 0.000 0.868 15 T HN -0.040 nan 8.240 nan 0.000 0.444 16 L N 1.640 122.852 121.223 -0.017 0.000 2.131 16 L HA -0.016 4.324 4.340 -0.000 0.000 0.210 16 L C 2.412 179.255 176.870 -0.045 0.000 1.092 16 L CA 1.631 56.453 54.840 -0.031 0.000 0.759 16 L CB -1.438 40.597 42.059 -0.041 0.000 0.903 16 L HN 0.385 nan 8.230 nan 0.000 0.435 17 D N 0.334 120.699 120.400 -0.059 0.000 2.077 17 D HA -0.158 4.482 4.640 -0.000 0.000 0.193 17 D C 2.182 178.474 176.300 -0.013 0.000 0.989 17 D CA 1.707 55.684 54.000 -0.038 0.000 0.831 17 D CB 0.177 40.965 40.800 -0.020 0.000 0.979 17 D HN 0.251 nan 8.370 nan 0.000 0.449 18 A N 1.105 123.923 122.820 -0.004 0.000 1.865 18 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 18 A C 2.507 180.090 177.584 -0.002 0.000 1.191 18 A CA 2.375 54.413 52.037 0.001 0.000 0.623 18 A CB -0.758 18.245 19.000 0.005 0.000 0.826 18 A HN 0.194 nan 8.150 nan 0.000 0.444 19 S N 0.034 115.731 115.700 -0.005 0.000 2.378 19 S HA -0.143 4.327 4.470 -0.000 0.000 0.221 19 S C 2.370 176.966 174.600 -0.006 0.000 1.037 19 S CA 1.649 59.846 58.200 -0.005 0.000 1.069 19 S CB -0.821 62.375 63.200 -0.007 0.000 1.006 19 S HN 0.890 nan 8.310 nan 0.000 0.423 20 A N 1.199 124.013 122.820 -0.009 0.000 1.902 20 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 20 A C 2.188 179.769 177.584 -0.006 0.000 1.181 20 A CA 1.896 53.928 52.037 -0.008 0.000 0.623 20 A CB -0.801 18.192 19.000 -0.012 0.000 0.818 20 A HN 0.620 nan 8.150 nan 0.000 0.443 21 Q N -0.772 119.025 119.800 -0.005 0.000 2.016 21 Q HA -0.209 4.131 4.340 -0.000 0.000 0.200 21 Q C 1.957 177.956 176.000 -0.000 0.000 0.978 21 Q CA 1.551 57.353 55.803 -0.002 0.000 0.833 21 Q CB -0.154 28.584 28.738 -0.000 0.000 0.895 21 Q HN 0.383 nan 8.270 nan 0.000 0.427 22 K N 0.427 120.827 120.400 -0.000 0.000 2.026 22 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 22 K C 2.073 178.672 176.600 -0.001 0.000 1.048 22 K CA 0.926 57.213 56.287 0.000 0.000 0.929 22 K CB -0.361 32.139 32.500 0.000 0.000 0.713 22 K HN 0.255 nan 8.250 nan 0.000 0.439 23 I N 0.537 121.106 120.570 -0.002 0.000 2.286 23 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 23 I C 2.207 178.323 176.117 -0.001 0.000 1.115 23 I CA 0.871 62.170 61.300 -0.002 0.000 1.392 23 I CB -0.403 37.595 38.000 -0.003 0.000 1.065 23 I HN -0.164 nan 8.210 nan 0.000 0.418 24 V N -0.241 119.672 119.914 -0.001 0.000 2.407 24 V HA -0.154 3.966 4.120 -0.000 0.000 0.245 24 V C 2.236 178.330 176.094 -0.000 0.000 1.041 24 V CA 1.458 63.758 62.300 -0.001 0.000 1.040 24 V CB -0.543 31.280 31.823 -0.001 0.000 0.671 24 V HN 0.408 nan 8.190 nan 0.000 0.455 25 E N 0.374 120.574 120.200 0.000 0.000 2.122 25 E HA -0.010 4.340 4.350 -0.000 0.000 0.190 25 E C 2.306 178.906 176.600 0.001 0.000 0.977 25 E CA 1.039 57.440 56.400 0.001 0.000 0.820 25 E CB -0.220 29.481 29.700 0.002 0.000 0.770 25 E HN 0.550 nan 8.360 nan 0.000 0.462 26 A N 1.583 124.403 122.820 0.001 0.000 1.897 26 A HA 0.023 4.343 4.320 -0.000 0.000 0.215 26 A C 2.249 179.833 177.584 0.000 0.000 1.181 26 A CA 1.332 53.369 52.037 0.000 0.000 0.620 26 A CB -0.379 18.622 19.000 0.000 0.000 0.821 26 A HN 0.231 nan 8.150 nan 0.000 0.443 27 A N -0.976 121.844 122.820 -0.000 0.000 2.265 27 A HA 0.160 4.480 4.320 -0.000 0.000 0.213 27 A C 1.722 179.306 177.584 -0.000 0.000 1.255 27 A CA 0.343 52.379 52.037 -0.000 0.000 0.862 27 A CB -0.484 18.515 19.000 -0.001 0.000 0.852 27 A HN 0.484 nan 8.150 nan 0.000 0.484 28 R N -0.402 120.098 120.500 0.000 0.000 2.334 28 R HA 0.149 4.489 4.340 -0.000 0.000 0.216 28 R C 0.086 176.387 176.300 0.000 0.000 0.905 28 R CA 0.153 56.253 56.100 0.000 0.000 1.064 28 R CB 0.256 30.556 30.300 0.001 0.000 1.046 28 R HN 0.316 nan 8.270 nan 0.000 0.508 29 R N 0.019 120.519 120.500 0.000 0.000 2.868 29 R HA 0.196 4.536 4.340 -0.000 0.000 0.289 29 R C -0.276 176.024 176.300 0.000 0.000 1.443 29 R CA 0.049 56.149 56.100 0.000 0.000 1.651 29 R CB 1.003 31.304 30.300 0.000 0.000 1.242 29 R HN 0.170 nan 8.270 nan 0.000 0.621 30 S N -2.047 113.653 115.700 -0.000 0.000 7.307 30 S HA -0.074 4.396 4.470 -0.000 0.000 0.044 30 S C 1.193 175.793 174.600 -0.000 0.000 1.497 30 S CA -0.063 58.137 58.200 -0.000 0.000 1.013 30 S CB -0.580 62.620 63.200 -0.000 0.000 1.040 30 S HN 0.421 nan 8.310 nan 0.000 0.539 31 G N 1.767 110.567 108.800 -0.000 0.000 2.961 31 G HA2 0.506 4.466 3.960 -0.000 0.000 0.150 31 G HA3 0.506 4.466 3.960 -0.000 0.000 0.150 31 G C 1.292 176.192 174.900 -0.000 0.000 1.864 31 G CA 0.800 45.900 45.100 -0.001 0.000 0.992 31 G HN 1.407 nan 8.290 nan 0.000 0.458 32 A N -2.864 119.956 122.820 -0.000 0.000 2.147 32 A HA 0.395 4.715 4.320 -0.000 0.000 0.211 32 A C 1.425 179.009 177.584 -0.000 0.000 1.160 32 A CA 1.557 53.594 52.037 -0.000 0.000 0.781 32 A CB 0.007 19.007 19.000 -0.000 0.000 0.842 32 A HN 0.604 nan 8.150 nan 0.000 0.475 33 Q N -3.046 116.754 119.800 -0.000 0.000 2.414 33 Q HA -0.123 4.217 4.340 -0.000 0.000 0.211 33 Q C -0.163 175.837 176.000 0.000 0.000 0.638 33 Q CA 0.455 56.258 55.803 0.000 0.000 1.332 33 Q CB -1.883 26.855 28.738 0.000 0.000 1.094 33 Q HN 0.991 nan 8.270 nan 0.000 0.941 34 V N -1.684 118.230 119.914 -0.000 0.000 3.581 34 V HA -0.243 3.877 4.120 -0.000 0.000 0.512 34 V C 0.320 176.414 176.094 -0.000 0.000 0.682 34 V CA 0.784 63.084 62.300 -0.000 0.000 2.066 34 V CB -0.848 30.975 31.823 -0.000 0.000 2.487 34 V HN 0.418 nan 8.190 nan 0.000 0.511 35 S N 0.875 116.575 115.700 -0.000 0.000 2.741 35 S HA 0.526 4.996 4.470 -0.000 0.000 0.247 35 S C 0.462 175.062 174.600 0.000 0.000 1.050 35 S CA 1.146 59.346 58.200 0.000 0.000 1.025 35 S CB -0.409 62.791 63.200 0.000 0.000 0.897 35 S HN 2.881 nan 8.310 nan 0.000 0.508 36 G N 3.691 112.491 108.800 0.000 0.000 3.265 36 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.488 36 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.488 36 G C -2.286 172.614 174.900 0.000 0.000 0.742 36 G CA -0.456 44.644 45.100 0.000 0.000 0.841 36 G HN 0.377 nan 8.290 nan 0.000 0.457 37 P HA -0.022 nan 4.420 nan 0.000 0.221 37 P C 0.885 178.185 177.300 0.000 0.000 1.287 37 P CA 0.292 63.391 63.100 -0.002 0.000 1.317 37 P CB -0.436 31.261 31.700 -0.005 0.000 1.721 38 I N 5.270 125.841 120.570 0.001 0.000 2.769 38 I HA -0.060 4.110 4.170 -0.000 0.000 0.285 38 I C -0.474 175.646 176.117 0.005 0.000 1.173 38 I CA -1.331 59.971 61.300 0.003 0.000 1.389 38 I CB 0.018 38.020 38.000 0.003 0.000 1.404 38 I HN 0.138 nan 8.210 nan 0.000 0.544 39 P HA -0.168 nan 4.420 nan 0.000 0.210 39 P C 0.425 177.736 177.300 0.017 0.000 1.189 39 P CA 0.845 63.952 63.100 0.012 0.000 0.920 39 P CB 0.510 32.217 31.700 0.010 0.000 0.782 40 L N -2.115 119.117 121.223 0.015 0.000 2.349 40 L HA -0.056 4.284 4.340 -0.000 0.000 0.689 40 L C -2.222 174.662 176.870 0.023 0.000 1.055 40 L CA -0.881 53.968 54.840 0.016 0.000 1.394 40 L CB -1.746 40.323 42.059 0.016 0.000 2.124 40 L HN 0.165 nan 8.230 nan 0.000 0.975 41 P HA -0.165 nan 4.420 nan 0.000 0.210 41 P C 0.350 177.672 177.300 0.037 0.000 0.974 41 P CA 0.809 63.921 63.100 0.021 0.000 0.899 41 P CB -0.226 31.482 31.700 0.014 0.000 0.907 42 T N 3.463 118.046 114.554 0.049 0.000 2.897 42 T HA -0.095 4.255 4.350 -0.000 0.000 0.304 42 T C 0.842 175.592 174.700 0.083 0.000 1.051 42 T CA 0.354 62.511 62.100 0.097 0.000 1.132 42 T CB 0.417 69.345 68.868 0.100 0.000 1.066 42 T HN 0.427 nan 8.240 nan 0.000 0.518 43 R N 1.214 121.774 120.500 0.100 0.000 2.711 43 R HA 0.684 5.024 4.340 -0.000 0.000 0.284 43 R C -1.612 174.731 176.300 0.072 0.000 0.968 43 R CA -0.717 55.421 56.100 0.064 0.000 0.924 43 R CB 1.205 31.532 30.300 0.045 0.000 1.162 43 R HN 0.463 nan 8.270 nan 0.000 0.465 44 V N 4.143 124.075 119.914 0.030 0.000 2.735 44 V HA 0.571 4.691 4.120 -0.000 0.000 0.310 44 V C -0.932 175.128 176.094 -0.057 0.000 1.061 44 V CA -0.968 61.337 62.300 0.008 0.000 0.913 44 V CB 2.050 33.870 31.823 -0.005 0.000 1.005 44 V HN 0.775 nan 8.190 nan 0.000 0.428 45 R N 4.265 124.700 120.500 -0.109 0.000 2.412 45 R HA 0.551 4.891 4.340 -0.000 0.000 0.304 45 R C -0.718 175.190 176.300 -0.653 0.000 1.066 45 R CA -0.528 55.404 56.100 -0.280 0.000 0.923 45 R CB 1.060 31.251 30.300 -0.183 0.000 1.156 45 R HN 0.632 nan 8.270 nan 0.000 0.513 46 R N 2.512 122.657 120.500 -0.592 0.000 2.540 46 R HA 0.611 4.951 4.340 -0.000 0.000 0.287 46 R C -0.535 175.377 176.300 -0.647 0.000 0.980 46 R CA -0.651 55.092 56.100 -0.595 0.000 0.966 46 R CB 1.064 31.215 30.300 -0.250 0.000 1.106 46 R HN 0.247 nan 8.270 nan 0.000 0.480 47 F N -1.079 118.978 119.950 0.178 0.000 2.565 47 F HA 0.444 4.971 4.527 -0.000 0.000 0.313 47 F C -0.009 175.895 175.800 0.175 0.000 1.091 47 F CA -1.206 56.905 58.000 0.185 0.000 0.915 47 F CB 1.613 40.742 39.000 0.215 0.000 1.208 47 F HN 0.213 nan 8.300 nan 0.000 0.453 48 T N 2.184 116.917 114.554 0.298 0.000 2.855 48 T HA 0.785 5.135 4.350 -0.000 0.000 0.281 48 T C -0.865 173.859 174.700 0.039 0.000 1.007 48 T CA -0.624 61.527 62.100 0.085 0.000 1.009 48 T CB 1.980 70.872 68.868 0.040 0.000 0.983 48 T HN 0.494 nan 8.240 nan 0.000 0.455 49 V N 2.946 122.818 119.914 -0.071 0.000 2.932 49 V HA 0.401 4.521 4.120 -0.000 0.000 0.307 49 V C -0.395 175.661 176.094 -0.064 0.000 1.147 49 V CA -1.009 61.279 62.300 -0.020 0.000 0.951 49 V CB 2.269 34.122 31.823 0.050 0.000 1.031 49 V HN 0.835 nan 8.190 nan 0.000 0.426 50 I N 3.985 124.539 120.570 -0.027 0.000 2.578 50 I HA 0.142 4.312 4.170 -0.000 0.000 0.286 50 I C 1.637 177.730 176.117 -0.040 0.000 1.126 50 I CA 0.241 61.520 61.300 -0.035 0.000 1.380 50 I CB 0.233 38.237 38.000 0.006 0.000 1.408 50 I HN 0.649 nan 8.210 nan 0.000 0.532 51 R N 4.331 124.777 120.500 -0.090 0.000 2.189 51 R HA -0.033 4.307 4.340 -0.000 0.000 0.223 51 R C 1.105 177.348 176.300 -0.095 0.000 1.092 51 R CA 0.608 56.654 56.100 -0.090 0.000 0.989 51 R CB -0.021 30.204 30.300 -0.124 0.000 0.876 51 R HN 0.783 nan 8.270 nan 0.000 0.457 52 G N 3.412 112.126 108.800 -0.143 0.000 2.571 52 G HA2 0.219 4.179 3.960 -0.000 0.000 0.327 52 G HA3 0.219 4.179 3.960 -0.000 0.000 0.327 52 G C -2.424 172.564 174.900 0.146 0.000 1.008 52 G CA -1.200 43.822 45.100 -0.129 0.000 1.136 52 G HN -0.015 nan 8.290 nan 0.000 0.444 53 P HA 0.042 nan 4.420 nan 0.000 0.263 53 P C 0.131 177.610 177.300 0.298 0.000 1.175 53 P CA 0.427 63.635 63.100 0.181 0.000 0.761 53 P CB 0.390 32.185 31.700 0.158 0.000 0.794 54 F N 1.722 121.714 119.950 0.070 0.000 2.092 54 F HA -0.250 4.277 4.527 -0.000 0.000 0.464 54 F C 0.229 176.035 175.800 0.010 0.000 1.227 54 F CA 0.208 58.228 58.000 0.034 0.000 1.492 54 F CB -1.082 37.927 39.000 0.015 0.000 2.390 54 F HN 0.794 nan 8.300 nan 0.000 0.725 55 K N 4.815 124.813 120.400 -0.671 0.000 2.596 55 K HA -0.220 4.100 4.320 -0.000 0.000 0.300 55 K C -0.597 175.557 176.600 -0.744 0.000 1.132 55 K CA 1.858 57.694 56.287 -0.751 0.000 1.094 55 K CB -0.437 31.495 32.500 -0.948 0.000 0.956 55 K HN 1.228 nan 8.250 nan 0.000 0.430 56 H N 1.662 120.565 119.070 -0.279 0.000 4.528 56 H HA 0.022 4.578 4.556 -0.000 0.000 0.310 56 H C -0.552 174.700 175.328 -0.126 0.000 1.052 56 H CA -0.067 55.863 56.048 -0.196 0.000 1.255 56 H CB -0.049 29.608 29.762 -0.176 0.000 3.831 56 H HN 0.748 nan 8.280 nan 0.000 0.646 57 K N 1.894 122.287 120.400 -0.012 0.000 1.882 57 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 57 K C -0.488 176.106 176.600 -0.011 0.000 1.100 57 K CA 1.300 57.577 56.287 -0.016 0.000 1.350 57 K CB -0.179 32.304 32.500 -0.028 0.000 0.997 57 K HN 0.292 nan 8.250 nan 0.000 0.251 58 D N -0.759 119.631 120.400 -0.017 0.000 3.432 58 D HA -0.093 4.547 4.640 -0.000 0.000 0.545 58 D C 0.758 177.012 176.300 -0.078 0.000 0.501 58 D CA 0.105 54.081 54.000 -0.040 0.000 1.001 58 D CB -0.685 40.103 40.800 -0.020 0.000 1.479 58 D HN 0.314 nan 8.370 nan 0.000 0.251 59 S N 0.157 115.799 115.700 -0.097 0.000 2.461 59 S HA 0.014 4.484 4.470 -0.000 0.000 0.228 59 S C 1.178 175.685 174.600 -0.155 0.000 1.005 59 S CA 0.576 58.676 58.200 -0.166 0.000 0.942 59 S CB 0.231 63.261 63.200 -0.282 0.000 0.776 59 S HN 0.130 nan 8.310 nan 0.000 0.514 60 R N 1.449 121.862 120.500 -0.145 0.000 3.532 60 R HA 0.269 4.609 4.340 -0.000 0.000 0.241 60 R C 0.520 176.663 176.300 -0.263 0.000 0.883 60 R CA 0.849 56.835 56.100 -0.189 0.000 1.154 60 R CB -0.057 30.125 30.300 -0.195 0.000 0.967 60 R HN 0.411 nan 8.270 nan 0.000 0.456 61 E N -2.483 117.489 120.200 -0.381 0.000 2.357 61 E HA 0.171 4.521 4.350 -0.000 0.000 0.275 61 E C -2.015 174.258 176.600 -0.545 0.000 1.208 61 E CA -0.534 55.580 56.400 -0.476 0.000 0.929 61 E CB 0.211 29.700 29.700 -0.352 0.000 1.283 61 E HN 0.685 nan 8.360 nan 0.000 0.411 62 H N 0.428 119.332 119.070 -0.277 0.000 2.679 62 H HA 0.697 5.253 4.556 -0.000 0.000 0.360 62 H C -0.877 174.370 175.328 -0.136 0.000 1.105 62 H CA -0.816 55.100 56.048 -0.219 0.000 1.196 62 H CB 0.386 30.121 29.762 -0.045 0.000 1.636 62 H HN 0.279 nan 8.280 nan 0.000 0.531 63 F N -0.086 120.065 119.950 0.335 0.000 2.525 63 F HA 0.624 5.151 4.527 -0.000 0.000 0.346 63 F C 0.347 176.346 175.800 0.332 0.000 1.072 63 F CA -1.220 56.938 58.000 0.265 0.000 1.033 63 F CB 1.127 40.251 39.000 0.207 0.000 1.324 63 F HN 0.669 nan 8.300 nan 0.000 0.491 64 E N 0.223 120.705 120.200 0.470 0.000 2.340 64 E HA 0.651 5.001 4.350 -0.000 0.000 0.273 64 E C -1.973 174.815 176.600 0.313 0.000 0.891 64 E CA -1.067 55.502 56.400 0.280 0.000 0.757 64 E CB 2.769 32.510 29.700 0.068 0.000 1.231 64 E HN 0.633 nan 8.360 nan 0.000 0.439 65 L N 2.695 124.098 121.223 0.300 0.000 2.343 65 L HA 0.554 4.894 4.340 -0.000 0.000 0.278 65 L C -0.766 176.246 176.870 0.236 0.000 0.996 65 L CA -0.308 54.730 54.840 0.330 0.000 0.831 65 L CB 0.792 43.214 42.059 0.605 0.000 1.232 65 L HN 0.759 nan 8.230 nan 0.000 0.413 66 R N 2.017 122.664 120.500 0.245 0.000 2.912 66 R HA 0.815 5.155 4.340 -0.000 0.000 0.262 66 R C -1.396 175.068 176.300 0.275 0.000 1.057 66 R CA -0.791 55.438 56.100 0.216 0.000 0.981 66 R CB 1.895 32.306 30.300 0.184 0.000 1.201 66 R HN 0.406 nan 8.270 nan 0.000 0.484 67 T N 1.201 115.874 114.554 0.198 0.000 2.841 67 T HA 0.358 4.708 4.350 -0.000 0.000 0.285 67 T C -1.055 173.782 174.700 0.229 0.000 0.991 67 T CA -0.634 61.547 62.100 0.134 0.000 0.966 67 T CB 0.812 69.715 68.868 0.058 0.000 0.962 67 T HN 0.532 nan 8.240 nan 0.000 0.438 68 H N 2.478 121.613 119.070 0.109 0.000 2.472 68 H HA 0.539 5.095 4.556 -0.000 0.000 0.335 68 H C -0.165 175.181 175.328 0.030 0.000 1.136 68 H CA -1.248 54.845 56.048 0.074 0.000 1.264 68 H CB 1.065 30.867 29.762 0.067 0.000 1.486 68 H HN 0.371 nan 8.280 nan 0.000 0.517 69 N N 2.421 121.207 118.700 0.144 0.000 2.371 69 N HA 0.238 4.978 4.740 -0.000 0.000 0.291 69 N C -0.963 174.570 175.510 0.039 0.000 1.053 69 N CA -0.865 52.226 53.050 0.068 0.000 0.870 69 N CB 2.271 40.787 38.487 0.048 0.000 1.503 69 N HN 0.412 nan 8.380 nan 0.000 0.485 70 R N 1.829 122.342 120.500 0.022 0.000 2.437 70 R HA 0.388 4.728 4.340 -0.000 0.000 0.310 70 R C 0.577 176.880 176.300 0.004 0.000 0.955 70 R CA -0.680 55.424 56.100 0.007 0.000 0.851 70 R CB 1.397 31.695 30.300 -0.003 0.000 1.161 70 R HN 0.505 nan 8.270 nan 0.000 0.446 71 L N 2.594 123.819 121.223 0.004 0.000 2.640 71 L HA 0.043 4.383 4.340 -0.000 0.000 0.230 71 L C 1.255 178.125 176.870 -0.000 0.000 1.123 71 L CA 0.296 55.137 54.840 0.002 0.000 0.900 71 L CB -0.496 41.565 42.059 0.003 0.000 1.146 71 L HN 0.434 nan 8.230 nan 0.000 0.484 72 V N 0.352 120.266 119.914 -0.001 0.000 0.689 72 V HA -0.440 3.680 4.120 -0.000 0.000 0.092 72 V C 0.402 176.496 176.094 -0.001 0.000 0.824 72 V CA 2.004 64.303 62.300 -0.001 0.000 3.107 72 V CB -1.289 30.532 31.823 -0.002 0.000 0.218 72 V HN 0.603 nan 8.190 nan 0.000 0.142 73 D N -1.107 119.292 120.400 -0.001 0.000 9.738 73 D HA 0.001 4.641 4.640 -0.000 0.000 0.279 73 D C -1.058 175.242 176.300 -0.001 0.000 2.740 73 D CA 0.959 54.959 54.000 -0.001 0.000 2.592 73 D CB -0.385 40.414 40.800 -0.001 0.000 1.035 73 D HN 0.721 nan 8.370 nan 0.000 0.752 74 I N 3.045 123.614 120.570 -0.001 0.000 2.533 74 I HA 0.493 4.663 4.170 -0.000 0.000 0.290 74 I C 0.348 176.464 176.117 -0.001 0.000 1.056 74 I CA -0.918 60.381 61.300 -0.001 0.000 1.057 74 I CB 1.583 39.582 38.000 -0.001 0.000 1.240 74 I HN 0.269 nan 8.210 nan 0.000 0.423 75 I N 4.033 124.602 120.570 -0.001 0.000 3.210 75 I HA 0.308 4.478 4.170 -0.000 0.000 0.316 75 I C 0.268 176.385 176.117 -0.001 0.000 1.067 75 I CA -0.705 60.595 61.300 -0.001 0.000 1.047 75 I CB 0.797 38.796 38.000 -0.000 0.000 1.352 75 I HN 0.713 nan 8.210 nan 0.000 0.565 76 N N 1.667 120.366 118.700 -0.001 0.000 2.681 76 N HA -0.108 4.632 4.740 -0.000 0.000 0.259 76 N C -2.188 173.322 175.510 -0.001 0.000 1.066 76 N CA -0.185 52.864 53.050 -0.001 0.000 0.717 76 N CB -0.897 37.589 38.487 -0.000 0.000 0.885 76 N HN 0.501 nan 8.380 nan 0.000 0.547 77 P HA -0.239 nan 4.420 nan 0.000 0.234 77 P C 0.042 177.341 177.300 -0.001 0.000 1.162 77 P CA 0.800 63.900 63.100 -0.001 0.000 0.759 77 P CB -0.033 31.667 31.700 -0.001 0.000 0.813 78 N N 1.318 120.018 118.700 -0.001 0.000 1.794 78 N HA -0.204 4.536 4.740 -0.000 0.000 0.324 78 N C 1.641 177.151 175.510 -0.001 0.000 1.301 78 N CA -0.294 52.755 53.050 -0.001 0.000 0.798 78 N CB 0.309 38.796 38.487 -0.001 0.000 1.038 78 N HN -0.082 nan 8.380 nan 0.000 0.506 79 R N 3.974 124.473 120.500 -0.001 0.000 2.407 79 R HA -0.377 3.963 4.340 -0.000 0.000 0.206 79 R C 1.707 178.007 176.300 -0.001 0.000 1.053 79 R CA 2.776 58.876 56.100 -0.001 0.000 0.762 79 R CB -1.236 29.063 30.300 -0.001 0.000 0.894 79 R HN 0.808 nan 8.270 nan 0.000 0.388 80 K N -0.751 119.649 120.400 -0.001 0.000 2.195 80 K HA -0.249 4.071 4.320 -0.000 0.000 0.216 80 K C 1.896 178.495 176.600 -0.001 0.000 1.039 80 K CA 3.236 59.523 56.287 -0.001 0.000 0.940 80 K CB -0.868 31.632 32.500 -0.000 0.000 0.778 80 K HN 0.656 nan 8.250 nan 0.000 0.475 81 T N 1.040 115.594 114.554 -0.001 0.000 2.653 81 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 81 T C 1.720 176.420 174.700 -0.001 0.000 1.035 81 T CA 2.000 64.099 62.100 -0.001 0.000 1.154 81 T CB -0.542 68.326 68.868 -0.001 0.000 0.862 81 T HN 0.329 nan 8.240 nan 0.000 0.441 82 I N 0.842 121.411 120.570 -0.001 0.000 3.018 82 I HA -0.162 4.008 4.170 -0.000 0.000 0.277 82 I C 2.357 178.473 176.117 -0.002 0.000 1.293 82 I CA 1.146 62.445 61.300 -0.002 0.000 1.427 82 I CB -0.392 37.607 38.000 -0.002 0.000 1.091 82 I HN 0.195 nan 8.210 nan 0.000 0.500 83 E N -0.222 119.977 120.200 -0.001 0.000 2.453 83 E HA -0.013 4.337 4.350 -0.000 0.000 0.211 83 E C 1.968 178.567 176.600 -0.001 0.000 0.897 83 E CA 0.130 56.530 56.400 -0.001 0.000 1.063 83 E CB 0.168 29.867 29.700 -0.001 0.000 1.080 83 E HN 0.191 nan 8.360 nan 0.000 0.512 84 Q N -0.092 119.707 119.800 -0.001 0.000 2.119 84 Q HA -0.072 4.268 4.340 -0.000 0.000 0.201 84 Q C 1.604 177.604 176.000 -0.001 0.000 0.972 84 Q CA 1.143 56.945 55.803 -0.001 0.000 0.847 84 Q CB 0.249 28.987 28.738 -0.000 0.000 0.903 84 Q HN 0.279 nan 8.270 nan 0.000 0.433 85 L N -1.291 119.932 121.223 -0.001 0.000 2.185 85 L HA 0.070 4.410 4.340 -0.000 0.000 0.198 85 L C 2.400 179.269 176.870 -0.002 0.000 1.079 85 L CA 0.760 55.599 54.840 -0.002 0.000 0.780 85 L CB -0.930 41.128 42.059 -0.002 0.000 0.955 85 L HN 0.037 nan 8.230 nan 0.000 0.462 86 M N -0.300 119.298 119.600 -0.002 0.000 2.260 86 M HA -0.134 4.346 4.480 -0.000 0.000 0.261 86 M C -0.064 176.234 176.300 -0.002 0.000 1.066 86 M CA 1.492 56.791 55.300 -0.003 0.000 1.082 86 M CB -0.052 32.547 32.600 -0.003 0.000 1.388 86 M HN 0.318 nan 8.290 nan 0.000 0.419 87 T N -0.045 114.508 114.554 -0.002 0.000 3.839 87 T HA 0.352 4.702 4.350 -0.000 0.000 0.230 87 T C 0.201 174.901 174.700 -0.001 0.000 1.095 87 T CA -0.356 61.743 62.100 -0.001 0.000 1.470 87 T CB 0.554 69.421 68.868 -0.001 0.000 0.881 87 T HN 0.298 nan 8.240 nan 0.000 0.637 88 L N 0.498 121.720 121.223 -0.001 0.000 3.481 88 L HA 0.166 4.506 4.340 -0.000 0.000 0.338 88 L C 0.419 177.289 176.870 -0.000 0.000 1.039 88 L CA -0.192 54.648 54.840 -0.000 0.000 1.313 88 L CB 0.457 42.516 42.059 -0.000 0.000 2.046 88 L HN 0.473 nan 8.230 nan 0.000 0.609 89 D N 1.323 121.723 120.400 -0.001 0.000 2.535 89 D HA -0.172 4.468 4.640 -0.000 0.000 0.223 89 D C 0.462 176.763 176.300 0.001 0.000 1.264 89 D CA 0.916 54.916 54.000 -0.000 0.000 0.883 89 D CB 1.047 41.846 40.800 -0.002 0.000 1.245 89 D HN 0.267 nan 8.370 nan 0.000 0.539 90 L N -1.475 119.749 121.223 0.001 0.000 4.117 90 L HA 0.115 4.455 4.340 -0.000 0.000 0.403 90 L C -1.587 175.286 176.870 0.004 0.000 1.051 90 L CA -0.763 54.079 54.840 0.003 0.000 1.521 90 L CB -0.035 42.026 42.059 0.004 0.000 1.894 90 L HN 0.417 nan 8.230 nan 0.000 0.632 91 P HA 0.066 nan 4.420 nan 0.000 0.282 91 P C 0.298 177.602 177.300 0.007 0.000 1.286 91 P CA 0.239 63.343 63.100 0.006 0.000 0.777 91 P CB 1.234 32.937 31.700 0.005 0.000 1.184 92 T N -3.152 111.409 114.554 0.011 0.000 2.964 92 T HA 0.255 4.605 4.350 -0.000 0.000 0.250 92 T C 0.824 175.531 174.700 0.013 0.000 0.982 92 T CA 0.477 62.584 62.100 0.012 0.000 0.959 92 T CB -0.524 68.353 68.868 0.016 0.000 1.141 92 T HN 0.570 nan 8.240 nan 0.000 0.494 93 G N 1.709 110.520 108.800 0.019 0.000 4.766 93 G HA2 0.594 4.554 3.960 -0.000 0.000 0.331 93 G HA3 0.594 4.554 3.960 -0.000 0.000 0.331 93 G C -0.637 174.263 174.900 -0.000 0.000 1.473 93 G CA -0.245 44.867 45.100 0.020 0.000 1.076 93 G HN 0.371 nan 8.290 nan 0.000 0.544 94 V N -0.398 119.505 119.914 -0.019 0.000 3.164 94 V HA 0.717 4.837 4.120 -0.000 0.000 0.312 94 V C -1.582 174.490 176.094 -0.036 0.000 1.612 94 V CA -1.008 61.272 62.300 -0.034 0.000 0.978 94 V CB 2.106 33.917 31.823 -0.019 0.000 1.015 94 V HN 0.548 nan 8.190 nan 0.000 0.484 95 E N 1.613 121.794 120.200 -0.032 0.000 2.522 95 E HA 0.211 4.561 4.350 -0.000 0.000 0.315 95 E C -0.762 175.825 176.600 -0.022 0.000 0.917 95 E CA -0.567 55.816 56.400 -0.028 0.000 0.796 95 E CB 0.928 30.606 29.700 -0.037 0.000 1.323 95 E HN 0.888 nan 8.360 nan 0.000 0.397 96 I N 0.852 121.413 120.570 -0.016 0.000 3.115 96 I HA 0.042 4.212 4.170 -0.000 0.000 0.298 96 I C -0.157 175.952 176.117 -0.013 0.000 1.162 96 I CA 0.367 61.659 61.300 -0.013 0.000 1.648 96 I CB -0.279 37.715 38.000 -0.010 0.000 1.551 96 I HN 0.197 nan 8.210 nan 0.000 0.764 97 E N 6.639 126.831 120.200 -0.013 0.000 1.893 97 E HA 0.354 4.704 4.350 -0.000 0.000 0.269 97 E C -0.317 176.278 176.600 -0.009 0.000 1.129 97 E CA -0.349 56.043 56.400 -0.012 0.000 0.904 97 E CB 0.708 30.399 29.700 -0.014 0.000 1.077 97 E HN 0.557 nan 8.360 nan 0.000 0.407 98 I N 2.587 123.152 120.570 -0.008 0.000 2.392 98 I HA 0.228 4.398 4.170 -0.000 0.000 0.295 98 I C 0.893 177.006 176.117 -0.006 0.000 0.985 98 I CA -0.254 61.043 61.300 -0.006 0.000 1.221 98 I CB 0.988 38.985 38.000 -0.006 0.000 1.366 98 I HN 0.035 nan 8.210 nan 0.000 0.467 99 K N 1.982 122.379 120.400 -0.005 0.000 1.850 99 K HA 0.755 5.075 4.320 -0.000 0.000 0.251 99 K C -0.467 176.131 176.600 -0.003 0.000 0.971 99 K CA -0.577 55.708 56.287 -0.004 0.000 0.853 99 K CB 1.781 34.279 32.500 -0.004 0.000 1.870 99 K HN 0.635 nan 8.250 nan 0.000 0.704 100 T N 0.000 114.552 114.554 -0.003 0.000 3.816 100 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 100 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 100 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658