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 3pys_1_J 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 0.000 176.600 176.600 0.000 0.000 0.988 3 K CA 0.000 56.287 56.287 0.000 0.000 0.838 3 K CB 0.000 32.500 32.500 0.000 0.000 1.064 4 I N 2.246 122.816 120.570 0.000 0.000 2.677 4 I HA 0.384 4.554 4.170 0.000 0.000 0.305 4 I C -0.098 176.020 176.117 0.000 0.000 0.988 4 I CA -0.404 60.895 61.300 -0.000 0.000 1.260 4 I CB 1.109 39.109 38.000 -0.001 0.000 1.410 4 I HN 0.186 nan 8.210 nan 0.000 0.523 5 R N 5.577 126.077 120.500 0.000 0.000 2.533 5 R HA 0.652 4.992 4.340 0.000 0.000 0.288 5 R C -1.546 174.754 176.300 0.000 0.000 1.039 5 R CA -0.513 55.587 56.100 0.001 0.000 0.909 5 R CB 2.046 32.347 30.300 0.001 0.000 1.195 5 R HN 0.751 nan 8.270 nan 0.000 0.438 6 I N 0.774 121.344 120.570 0.000 0.000 2.474 6 I HA 0.565 4.735 4.170 0.000 0.000 0.294 6 I C -0.864 175.253 176.117 0.001 0.000 1.005 6 I CA -0.988 60.311 61.300 -0.001 0.000 1.113 6 I CB 2.135 40.134 38.000 -0.002 0.000 1.289 6 I HN 0.363 nan 8.210 nan 0.000 0.436 7 K N 5.241 125.641 120.400 -0.000 0.000 2.156 7 K HA 0.656 4.976 4.320 0.000 0.000 0.250 7 K C -1.362 175.238 176.600 -0.000 0.000 0.955 7 K CA -0.889 55.399 56.287 0.002 0.000 0.855 7 K CB 2.583 35.085 32.500 0.002 0.000 1.101 7 K HN 0.525 nan 8.250 nan 0.000 0.434 8 L N 3.043 124.269 121.223 0.006 0.000 2.490 8 L HA 0.310 4.650 4.340 0.000 0.000 0.256 8 L C -0.264 176.615 176.870 0.014 0.000 1.089 8 L CA -0.074 54.768 54.840 0.003 0.000 0.916 8 L CB 1.126 43.188 42.059 0.007 0.000 1.188 8 L HN 0.400 nan 8.230 nan 0.000 0.476 9 R N 0.779 121.277 120.500 -0.003 0.000 2.560 9 R HA 0.884 5.224 4.340 0.000 0.000 0.270 9 R C 0.157 176.428 176.300 -0.049 0.000 1.074 9 R CA -0.420 55.679 56.100 -0.001 0.000 1.140 9 R CB 1.318 31.605 30.300 -0.022 0.000 1.073 9 R HN 0.621 nan 8.270 nan 0.000 0.527 10 G N -0.113 108.657 108.800 -0.050 0.000 2.377 10 G HA2 0.185 4.145 3.960 0.000 0.000 0.297 10 G HA3 0.185 4.145 3.960 0.000 0.000 0.297 10 G C -0.565 174.333 174.900 -0.004 0.000 1.547 10 G CA -0.828 44.189 45.100 -0.139 0.000 0.833 10 G HN 0.508 nan 8.290 nan 0.000 0.583 11 F N -0.334 119.599 119.950 -0.028 0.000 2.138 11 F HA 0.191 4.718 4.527 0.000 0.000 0.283 11 F C 1.562 177.261 175.800 -0.168 0.000 1.100 11 F CA 0.056 58.038 58.000 -0.029 0.000 1.189 11 F CB 0.290 39.295 39.000 0.008 0.000 1.060 11 F HN 0.253 nan 8.300 nan 0.000 0.492 12 D N 0.392 120.839 120.400 0.078 0.000 2.443 12 D HA -0.081 4.559 4.640 0.000 0.000 0.239 12 D C 0.800 176.994 176.300 -0.178 0.000 1.136 12 D CA 0.387 54.379 54.000 -0.014 0.000 0.879 12 D CB 0.680 41.494 40.800 0.024 0.000 1.195 12 D HN 0.357 nan 8.370 nan 0.000 0.443 13 H N 2.941 121.826 119.070 -0.308 0.000 2.595 13 H HA 0.155 4.711 4.556 0.000 0.000 0.265 13 H C 0.827 176.111 175.328 -0.074 0.000 0.953 13 H CA 0.364 56.243 56.048 -0.281 0.000 1.197 13 H CB 0.288 30.040 29.762 -0.016 0.000 1.438 13 H HN 0.307 nan 8.280 nan 0.000 0.531 14 K N 0.869 121.019 120.400 -0.416 0.000 2.228 14 K HA -0.021 4.299 4.320 0.000 0.000 0.202 14 K C 1.466 177.959 176.600 -0.179 0.000 1.051 14 K CA 1.365 57.425 56.287 -0.378 0.000 0.960 14 K CB 0.273 32.645 32.500 -0.213 0.000 0.743 14 K HN 0.382 nan 8.250 nan 0.000 0.458 15 T N -1.197 113.287 114.554 -0.117 0.000 3.244 15 T HA 0.186 4.536 4.350 0.000 0.000 0.254 15 T C 0.910 175.566 174.700 -0.072 0.000 1.024 15 T CA -0.198 61.856 62.100 -0.075 0.000 0.920 15 T CB 0.201 69.041 68.868 -0.048 0.000 1.042 15 T HN -0.062 nan 8.240 nan 0.000 0.572 16 L N -0.101 121.070 121.223 -0.088 0.000 3.128 16 L HA 0.446 4.786 4.340 0.000 0.000 0.277 16 L C 1.126 177.979 176.870 -0.028 0.000 1.171 16 L CA 0.604 55.415 54.840 -0.049 0.000 1.008 16 L CB 0.835 42.869 42.059 -0.043 0.000 1.442 16 L HN 0.239 nan 8.230 nan 0.000 0.584 17 D N -0.397 119.964 120.400 -0.065 0.000 2.366 17 D HA 0.141 4.781 4.640 0.000 0.000 0.205 17 D C 1.948 178.219 176.300 -0.048 0.000 1.022 17 D CA 0.917 54.888 54.000 -0.049 0.000 0.868 17 D CB 0.898 41.651 40.800 -0.078 0.000 0.953 17 D HN 0.205 nan 8.370 nan 0.000 0.514 18 A N 0.008 122.792 122.820 -0.060 0.000 1.861 18 A HA -0.049 4.271 4.320 0.000 0.000 0.212 18 A C 2.248 179.813 177.584 -0.031 0.000 1.199 18 A CA 1.681 53.691 52.037 -0.045 0.000 0.613 18 A CB -0.768 18.202 19.000 -0.050 0.000 0.846 18 A HN 0.271 nan 8.150 nan 0.000 0.446 19 S N 0.152 115.833 115.700 -0.032 0.000 2.402 19 S HA 0.103 4.573 4.470 0.000 0.000 0.229 19 S C 1.968 176.558 174.600 -0.017 0.000 1.021 19 S CA 1.246 59.431 58.200 -0.024 0.000 0.974 19 S CB -0.453 62.731 63.200 -0.027 0.000 0.800 19 S HN 0.830 nan 8.310 nan 0.000 0.484 20 A N 0.914 123.726 122.820 -0.013 0.000 2.067 20 A HA 0.101 4.422 4.320 0.000 0.000 0.217 20 A C 2.236 179.816 177.584 -0.006 0.000 1.156 20 A CA 1.022 53.055 52.037 -0.005 0.000 0.683 20 A CB -0.602 18.401 19.000 0.004 0.000 0.808 20 A HN 0.649 nan 8.150 nan 0.000 0.455 21 Q N -0.593 119.201 119.800 -0.011 0.000 2.187 21 Q HA -0.092 4.248 4.340 0.000 0.000 0.199 21 Q C 1.985 177.979 176.000 -0.010 0.000 0.957 21 Q CA 0.922 56.719 55.803 -0.010 0.000 0.857 21 Q CB -0.034 28.695 28.738 -0.014 0.000 0.929 21 Q HN 0.387 nan 8.270 nan 0.000 0.453 22 K N 0.936 121.329 120.400 -0.012 0.000 2.057 22 K HA -0.058 4.262 4.320 0.000 0.000 0.206 22 K C 1.901 178.496 176.600 -0.008 0.000 1.050 22 K CA 0.834 57.114 56.287 -0.011 0.000 0.935 22 K CB -0.216 32.277 32.500 -0.012 0.000 0.715 22 K HN 0.324 nan 8.250 nan 0.000 0.439 23 I N 0.693 121.258 120.570 -0.008 0.000 2.567 23 I HA -0.223 3.947 4.170 0.000 0.000 0.257 23 I C 2.034 178.148 176.117 -0.004 0.000 1.184 23 I CA 0.672 61.968 61.300 -0.006 0.000 1.451 23 I CB 0.010 38.006 38.000 -0.006 0.000 1.089 23 I HN -0.116 nan 8.210 nan 0.000 0.441 24 V N 0.535 120.447 119.914 -0.004 0.000 2.788 24 V HA -0.143 3.977 4.120 0.000 0.000 0.251 24 V C 2.084 178.177 176.094 -0.003 0.000 1.068 24 V CA 1.405 63.703 62.300 -0.002 0.000 1.090 24 V CB -0.286 31.537 31.823 -0.001 0.000 0.710 24 V HN 0.418 nan 8.190 nan 0.000 0.467 25 E N 0.302 120.500 120.200 -0.004 0.000 2.230 25 E HA 0.032 4.382 4.350 0.000 0.000 0.192 25 E C 2.202 178.799 176.600 -0.004 0.000 0.987 25 E CA 0.953 57.351 56.400 -0.004 0.000 0.841 25 E CB -0.120 29.578 29.700 -0.005 0.000 0.783 25 E HN 0.564 nan 8.360 nan 0.000 0.481 26 A N 1.357 124.175 122.820 -0.004 0.000 1.975 26 A HA 0.139 4.459 4.320 0.000 0.000 0.215 26 A C 2.301 179.883 177.584 -0.003 0.000 1.170 26 A CA 1.158 53.193 52.037 -0.004 0.000 0.656 26 A CB -0.223 18.774 19.000 -0.005 0.000 0.821 26 A HN 0.245 nan 8.150 nan 0.000 0.449 27 A N -0.262 122.556 122.820 -0.003 0.000 1.930 27 A HA -0.001 4.319 4.320 0.000 0.000 0.215 27 A C 2.229 179.811 177.584 -0.002 0.000 1.176 27 A CA 1.118 53.154 52.037 -0.002 0.000 0.632 27 A CB -0.298 18.701 19.000 -0.002 0.000 0.819 27 A HN 0.480 nan 8.150 nan 0.000 0.445 28 R N -0.931 119.568 120.500 -0.002 0.000 2.075 28 R HA 0.017 4.357 4.340 0.000 0.000 0.226 28 R C 2.399 178.698 176.300 -0.001 0.000 1.114 28 R CA 1.126 57.226 56.100 -0.001 0.000 0.972 28 R CB -0.224 30.076 30.300 -0.001 0.000 0.869 28 R HN 0.511 nan 8.270 nan 0.000 0.437 29 R N 1.026 121.525 120.500 -0.002 0.000 2.237 29 R HA -0.049 4.291 4.340 0.000 0.000 0.219 29 R C 0.533 176.832 176.300 -0.002 0.000 1.080 29 R CA 1.641 57.740 56.100 -0.002 0.000 0.995 29 R CB 0.226 30.525 30.300 -0.002 0.000 0.875 29 R HN 0.168 nan 8.270 nan 0.000 0.462 30 S N -1.697 114.002 115.700 -0.002 0.000 2.977 30 S HA 0.429 4.899 4.470 0.000 0.000 0.250 30 S C -0.142 174.457 174.600 -0.002 0.000 1.005 30 S CA -0.232 57.967 58.200 -0.002 0.000 1.081 30 S CB 1.346 64.545 63.200 -0.002 0.000 1.018 30 S HN 0.372 nan 8.310 nan 0.000 0.539 31 G N 0.412 109.211 108.800 -0.001 0.000 2.488 31 G HA2 0.669 4.629 3.960 0.000 0.000 0.301 31 G HA3 0.669 4.629 3.960 0.000 0.000 0.301 31 G C -0.467 174.433 174.900 -0.001 0.000 1.339 31 G CA -0.179 44.921 45.100 -0.001 0.000 0.803 31 G HN 0.674 nan 8.290 nan 0.000 0.482 32 A N -0.635 122.185 122.820 -0.001 0.000 2.281 32 A HA 0.593 4.913 4.320 0.000 0.000 0.271 32 A C 0.805 178.389 177.584 -0.000 0.000 1.196 32 A CA 0.027 52.063 52.037 -0.000 0.000 0.807 32 A CB -0.244 18.756 19.000 -0.000 0.000 1.138 32 A HN 0.757 nan 8.150 nan 0.000 0.506 33 Q N -1.604 118.196 119.800 -0.000 0.000 2.414 33 Q HA 0.331 4.671 4.340 0.000 0.000 0.288 33 Q C -1.138 174.862 176.000 0.000 0.000 1.086 33 Q CA 0.521 56.324 55.803 0.000 0.000 0.943 33 Q CB 0.408 29.146 28.738 0.000 0.000 1.282 33 Q HN 0.392 nan 8.270 nan 0.000 0.438 34 V N 1.773 121.687 119.914 0.001 0.000 2.610 34 V HA 0.082 4.202 4.120 0.000 0.000 0.288 34 V C -0.386 175.709 176.094 0.001 0.000 1.055 34 V CA -0.771 61.529 62.300 0.001 0.000 0.902 34 V CB 1.742 33.565 31.823 0.000 0.000 1.030 34 V HN 0.918 nan 8.190 nan 0.000 0.448 35 S N 3.807 119.508 115.700 0.002 0.000 2.560 35 S HA 0.448 4.918 4.470 0.000 0.000 0.284 35 S C 0.873 175.475 174.600 0.004 0.000 1.327 35 S CA 0.327 58.529 58.200 0.003 0.000 1.055 35 S CB 1.257 64.459 63.200 0.003 0.000 0.868 35 S HN 1.331 nan 8.310 nan 0.000 0.506 36 G N 2.367 111.169 108.800 0.004 0.000 2.647 36 G HA2 0.406 4.366 3.960 0.000 0.000 0.271 36 G HA3 0.406 4.366 3.960 0.000 0.000 0.271 36 G C -2.789 172.115 174.900 0.007 0.000 1.300 36 G CA -1.367 43.736 45.100 0.005 0.000 0.997 36 G HN 0.655 nan 8.290 nan 0.000 0.533 37 P HA 0.257 nan 4.420 nan 0.000 0.276 37 P C -0.454 176.856 177.300 0.016 0.000 1.235 37 P CA 0.194 63.302 63.100 0.013 0.000 0.772 37 P CB 0.636 32.346 31.700 0.016 0.000 0.871 38 I N 5.340 125.920 120.570 0.017 0.000 2.555 38 I HA 0.242 4.412 4.170 0.000 0.000 0.275 38 I C -2.175 173.955 176.117 0.021 0.000 1.082 38 I CA -2.621 58.688 61.300 0.016 0.000 1.167 38 I CB 1.575 39.582 38.000 0.012 0.000 1.312 38 I HN 0.078 nan 8.210 nan 0.000 0.493 39 P HA 0.103 nan 4.420 nan 0.000 0.266 39 P C -0.283 177.027 177.300 0.017 0.000 1.215 39 P CA 0.230 63.348 63.100 0.031 0.000 0.763 39 P CB 0.740 32.462 31.700 0.037 0.000 0.806 40 L N 5.930 127.164 121.223 0.017 0.000 2.453 40 L HA 0.277 4.617 4.340 0.000 0.000 0.261 40 L C -1.734 175.133 176.870 -0.006 0.000 1.179 40 L CA -2.286 52.559 54.840 0.008 0.000 0.813 40 L CB -0.358 41.709 42.059 0.013 0.000 1.110 40 L HN 0.148 nan 8.230 nan 0.000 0.466 41 P HA -0.022 nan 4.420 nan 0.000 0.257 41 P C -0.616 176.663 177.300 -0.035 0.000 1.189 41 P CA 0.118 63.202 63.100 -0.026 0.000 0.780 41 P CB -0.009 31.679 31.700 -0.019 0.000 0.772 42 T N 5.722 120.235 114.554 -0.069 0.000 2.736 42 T HA 0.012 4.362 4.350 0.000 0.000 0.275 42 T C 0.719 175.387 174.700 -0.054 0.000 0.962 42 T CA -0.122 61.923 62.100 -0.091 0.000 1.214 42 T CB -0.299 68.434 68.868 -0.225 0.000 0.904 42 T HN 0.163 nan 8.240 nan 0.000 0.529 43 R N 3.358 123.851 120.500 -0.013 0.000 2.309 43 R HA 0.212 4.552 4.340 0.000 0.000 0.331 43 R C -0.439 175.863 176.300 0.003 0.000 1.116 43 R CA -0.222 55.876 56.100 -0.003 0.000 0.970 43 R CB -0.070 30.243 30.300 0.022 0.000 1.024 43 R HN 0.363 nan 8.270 nan 0.000 0.472 44 V N 4.526 124.418 119.914 -0.037 0.000 2.427 44 V HA 0.314 4.434 4.120 0.000 0.000 0.286 44 V C 0.816 176.842 176.094 -0.114 0.000 1.034 44 V CA -0.928 61.337 62.300 -0.059 0.000 0.893 44 V CB 1.642 33.414 31.823 -0.085 0.000 0.982 44 V HN 0.510 nan 8.190 nan 0.000 0.452 45 R N 3.573 123.987 120.500 -0.144 0.000 2.490 45 R HA 0.582 4.922 4.340 0.000 0.000 0.278 45 R C -0.347 175.564 176.300 -0.648 0.000 1.069 45 R CA -0.370 55.510 56.100 -0.367 0.000 1.080 45 R CB 1.075 31.250 30.300 -0.209 0.000 1.030 45 R HN 0.653 nan 8.270 nan 0.000 0.491 46 R N 1.849 121.788 120.500 -0.935 0.000 2.621 46 R HA 0.441 4.782 4.340 0.000 0.000 0.292 46 R C -1.040 174.673 176.300 -0.978 0.000 0.969 46 R CA -0.475 55.165 56.100 -0.767 0.000 0.887 46 R CB 1.563 31.629 30.300 -0.391 0.000 1.180 46 R HN 0.433 nan 8.270 nan 0.000 0.450 47 F N 1.123 121.090 119.950 0.028 0.000 2.771 47 F HA 0.200 4.727 4.527 0.000 0.000 0.365 47 F C 0.419 176.267 175.800 0.080 0.000 1.169 47 F CA -0.975 57.062 58.000 0.063 0.000 1.093 47 F CB 2.041 41.099 39.000 0.096 0.000 1.363 47 F HN 0.378 nan 8.300 nan 0.000 0.496 48 T N 0.067 114.752 114.554 0.219 0.000 2.909 48 T HA 0.797 5.147 4.350 0.000 0.000 0.289 48 T C -0.703 174.061 174.700 0.107 0.000 1.005 48 T CA -0.614 61.595 62.100 0.183 0.000 1.084 48 T CB 1.970 70.970 68.868 0.220 0.000 0.975 48 T HN 0.423 nan 8.240 nan 0.000 0.509 49 V N 3.398 123.328 119.914 0.025 0.000 3.077 49 V HA 0.311 4.431 4.120 0.000 0.000 0.299 49 V C -0.815 175.269 176.094 -0.017 0.000 1.276 49 V CA -1.266 61.051 62.300 0.027 0.000 0.993 49 V CB 2.221 34.086 31.823 0.069 0.000 1.076 49 V HN 0.952 nan 8.190 nan 0.000 0.434 50 I N 4.388 124.957 120.570 -0.001 0.000 2.742 50 I HA 0.089 4.259 4.170 0.000 0.000 0.287 50 I C 1.662 177.786 176.117 0.011 0.000 1.186 50 I CA 0.826 62.124 61.300 -0.003 0.000 1.417 50 I CB 0.287 38.294 38.000 0.012 0.000 1.377 50 I HN 0.767 nan 8.210 nan 0.000 0.556 51 R N 4.758 125.252 120.500 -0.009 0.000 2.073 51 R HA -0.066 4.274 4.340 0.000 0.000 0.234 51 R C 1.097 177.424 176.300 0.044 0.000 1.134 51 R CA 1.055 57.154 56.100 -0.001 0.000 0.952 51 R CB -0.146 30.129 30.300 -0.042 0.000 0.850 51 R HN 0.819 nan 8.270 nan 0.000 0.433 52 G N 0.524 109.374 108.800 0.084 0.000 2.441 52 G HA2 0.125 4.085 3.960 0.000 0.000 0.243 52 G HA3 0.125 4.085 3.960 0.000 0.000 0.243 52 G C -1.939 173.058 174.900 0.163 0.000 1.281 52 G CA -1.095 44.111 45.100 0.177 0.000 0.854 52 G HN 0.180 nan 8.290 nan 0.000 0.560 53 P HA -0.072 nan 4.420 nan 0.000 0.218 53 P C 0.986 178.425 177.300 0.231 0.000 1.149 53 P CA 0.676 63.871 63.100 0.158 0.000 0.817 53 P CB 0.196 31.976 31.700 0.133 0.000 0.785 54 F N 0.428 120.405 119.950 0.046 0.000 2.484 54 F HA 0.303 4.830 4.527 0.000 0.000 0.268 54 F C -0.456 175.316 175.800 -0.048 0.000 0.965 54 F CA 0.430 58.426 58.000 -0.006 0.000 1.119 54 F CB -0.094 38.892 39.000 -0.024 0.000 1.153 54 F HN -0.280 nan 8.300 nan 0.000 0.689 55 K N 0.314 120.518 120.400 -0.326 0.000 2.616 55 K HA 0.386 4.706 4.320 0.000 0.000 0.255 55 K C -1.916 174.317 176.600 -0.612 0.000 0.995 55 K CA -0.425 55.550 56.287 -0.519 0.000 0.860 55 K CB 0.540 32.539 32.500 -0.835 0.000 1.264 55 K HN 0.261 nan 8.250 nan 0.000 0.451 56 H N 2.986 121.999 119.070 -0.094 0.000 3.124 56 H HA 0.126 4.682 4.556 0.000 0.000 0.328 56 H C -0.929 174.362 175.328 -0.060 0.000 1.478 56 H CA -0.724 55.288 56.048 -0.060 0.000 1.627 56 H CB 1.127 30.870 29.762 -0.031 0.000 2.050 56 H HN 0.503 nan 8.280 nan 0.000 0.641 57 K N 2.928 123.334 120.400 0.009 0.000 3.271 57 K HA -0.006 4.314 4.320 0.000 0.000 0.281 57 K C 0.161 176.760 176.600 -0.002 0.000 1.000 57 K CA 0.740 57.021 56.287 -0.009 0.000 1.087 57 K CB -0.512 31.969 32.500 -0.033 0.000 1.214 57 K HN 0.740 nan 8.250 nan 0.000 0.313 58 D N -3.433 116.971 120.400 0.008 0.000 3.024 58 D HA -0.114 4.526 4.640 0.000 0.000 0.354 58 D C -0.191 176.084 176.300 -0.041 0.000 1.431 58 D CA 0.287 54.274 54.000 -0.021 0.000 0.842 58 D CB -0.399 40.393 40.800 -0.014 0.000 1.437 58 D HN -0.076 nan 8.370 nan 0.000 0.507 59 S N -1.478 114.183 115.700 -0.065 0.000 3.214 59 S HA -0.378 4.092 4.470 0.000 0.000 0.342 59 S C 0.658 175.190 174.600 -0.114 0.000 1.204 59 S CA 1.776 59.923 58.200 -0.088 0.000 0.984 59 S CB -2.133 61.015 63.200 -0.086 0.000 0.975 59 S HN 0.973 nan 8.310 nan 0.000 0.607 60 R N 0.543 120.965 120.500 -0.129 0.000 2.954 60 R HA 0.634 4.974 4.340 0.000 0.000 0.276 60 R C 0.358 176.500 176.300 -0.262 0.000 1.218 60 R CA -0.280 55.727 56.100 -0.155 0.000 1.149 60 R CB 0.210 30.428 30.300 -0.138 0.000 1.112 60 R HN 0.592 nan 8.270 nan 0.000 0.577 61 E N -0.731 119.291 120.200 -0.298 0.000 2.410 61 E HA 0.355 4.705 4.350 0.000 0.000 0.269 61 E C -1.598 174.711 176.600 -0.486 0.000 0.937 61 E CA -0.995 55.150 56.400 -0.425 0.000 0.793 61 E CB 1.824 31.330 29.700 -0.324 0.000 1.314 61 E HN 0.855 nan 8.360 nan 0.000 0.447 62 H N 0.074 118.780 119.070 -0.607 0.000 3.140 62 H HA 0.369 4.925 4.556 0.000 0.000 0.336 62 H C -1.541 173.394 175.328 -0.655 0.000 1.142 62 H CA -0.987 54.721 56.048 -0.567 0.000 1.308 62 H CB 0.290 29.919 29.762 -0.222 0.000 1.970 62 H HN 0.247 nan 8.280 nan 0.000 0.521 63 F N 0.639 120.687 119.950 0.165 0.000 2.631 63 F HA 0.484 5.011 4.527 0.000 0.000 0.350 63 F C 0.011 175.808 175.800 -0.006 0.000 1.080 63 F CA -1.060 56.980 58.000 0.067 0.000 1.026 63 F CB 1.617 40.665 39.000 0.079 0.000 1.347 63 F HN 0.718 nan 8.300 nan 0.000 0.501 64 E N 0.236 120.542 120.200 0.177 0.000 2.314 64 E HA 0.541 4.891 4.350 0.000 0.000 0.272 64 E C -1.960 174.643 176.600 0.006 0.000 0.884 64 E CA -1.043 55.358 56.400 0.002 0.000 0.753 64 E CB 2.434 32.086 29.700 -0.081 0.000 1.213 64 E HN 0.471 nan 8.360 nan 0.000 0.432 65 L N 3.109 124.315 121.223 -0.029 0.000 2.282 65 L HA 0.258 4.598 4.340 0.000 0.000 0.287 65 L C -0.087 176.740 176.870 -0.072 0.000 1.075 65 L CA -0.316 54.468 54.840 -0.093 0.000 0.839 65 L CB 0.252 42.313 42.059 0.004 0.000 1.219 65 L HN 0.507 nan 8.230 nan 0.000 0.434 66 R N 3.168 123.636 120.500 -0.054 0.000 4.164 66 R HA 0.129 4.469 4.340 0.000 0.000 0.195 66 R C -0.228 176.294 176.300 0.371 0.000 1.712 66 R CA -0.104 56.073 56.100 0.128 0.000 1.457 66 R CB -1.058 29.371 30.300 0.216 0.000 1.387 66 R HN 0.510 nan 8.270 nan 0.000 0.785 67 T N 3.095 117.850 114.554 0.336 0.000 2.961 67 T HA 0.048 4.398 4.350 0.000 0.000 0.270 67 T C 0.437 175.341 174.700 0.339 0.000 0.926 67 T CA -0.017 62.387 62.100 0.508 0.000 1.112 67 T CB -0.195 68.925 68.868 0.420 0.000 0.926 67 T HN 0.331 nan 8.240 nan 0.000 0.612 68 H N 2.349 121.531 119.070 0.186 0.000 2.465 68 H HA 0.412 4.968 4.556 0.000 0.000 0.367 68 H C 0.689 176.059 175.328 0.069 0.000 1.737 68 H CA -0.014 56.100 56.048 0.110 0.000 1.447 68 H CB 0.463 30.293 29.762 0.115 0.000 1.620 68 H HN 0.394 nan 8.280 nan 0.000 0.587 69 N N 0.098 118.900 118.700 0.169 0.000 2.431 69 N HA 0.346 5.086 4.740 0.000 0.000 0.275 69 N C -1.177 174.383 175.510 0.084 0.000 1.091 69 N CA -0.666 52.440 53.050 0.094 0.000 0.922 69 N CB 2.227 40.743 38.487 0.050 0.000 1.666 69 N HN 0.434 nan 8.380 nan 0.000 0.484 70 R N 0.805 121.342 120.500 0.062 0.000 2.668 70 R HA 0.579 4.919 4.340 0.000 0.000 0.272 70 R C -1.582 174.736 176.300 0.029 0.000 1.019 70 R CA -0.895 55.234 56.100 0.049 0.000 0.894 70 R CB 2.373 32.707 30.300 0.056 0.000 1.228 70 R HN 0.347 nan 8.270 nan 0.000 0.460 71 L N 1.886 123.122 121.223 0.022 0.000 2.438 71 L HA 0.554 4.894 4.340 0.000 0.000 0.270 71 L C -1.542 175.335 176.870 0.011 0.000 0.972 71 L CA -0.660 54.188 54.840 0.015 0.000 0.831 71 L CB 2.301 44.368 42.059 0.013 0.000 1.273 71 L HN 0.370 nan 8.230 nan 0.000 0.405 72 V N 3.834 123.752 119.914 0.008 0.000 2.531 72 V HA 0.555 4.675 4.120 0.000 0.000 0.301 72 V C -1.278 174.818 176.094 0.004 0.000 1.034 72 V CA -0.571 61.732 62.300 0.005 0.000 0.865 72 V CB 2.085 33.910 31.823 0.004 0.000 0.995 72 V HN 0.666 nan 8.190 nan 0.000 0.424 73 D N 4.908 125.310 120.400 0.003 0.000 2.425 73 D HA 0.459 5.099 4.640 0.000 0.000 0.240 73 D C -0.357 175.944 176.300 0.002 0.000 1.080 73 D CA -0.182 53.819 54.000 0.002 0.000 0.836 73 D CB 1.755 42.557 40.800 0.003 0.000 1.125 73 D HN 0.457 nan 8.370 nan 0.000 0.525 74 I N 1.345 121.916 120.570 0.001 0.000 2.437 74 I HA 0.406 4.576 4.170 0.000 0.000 0.298 74 I C 0.996 177.114 176.117 0.000 0.000 0.984 74 I CA -0.663 60.637 61.300 0.000 0.000 1.214 74 I CB 1.336 39.336 38.000 -0.000 0.000 1.365 74 I HN 0.352 nan 8.210 nan 0.000 0.469 75 I N 2.945 123.515 120.570 0.000 0.000 2.594 75 I HA 0.233 4.403 4.170 0.000 0.000 0.237 75 I C 0.363 176.480 176.117 -0.000 0.000 1.071 75 I CA 0.160 61.461 61.300 0.000 0.000 1.427 75 I CB -0.479 37.521 38.000 0.000 0.000 1.218 75 I HN 0.515 nan 8.210 nan 0.000 0.444 76 N N 3.244 121.944 118.700 -0.000 0.000 2.411 76 N HA 0.236 4.976 4.740 0.000 0.000 0.259 76 N C -2.408 173.101 175.510 -0.001 0.000 1.103 76 N CA -1.146 51.904 53.050 -0.000 0.000 0.954 76 N CB 0.474 38.961 38.487 -0.000 0.000 1.085 76 N HN 0.224 nan 8.380 nan 0.000 0.485 77 P HA -0.014 nan 4.420 nan 0.000 0.246 77 P C -0.652 176.648 177.300 -0.001 0.000 1.675 77 P CA -0.117 62.983 63.100 -0.001 0.000 0.908 77 P CB -0.286 31.413 31.700 -0.001 0.000 1.890 78 N N 1.356 120.055 118.700 -0.001 0.000 2.239 78 N HA -0.078 4.662 4.740 0.000 0.000 0.225 78 N C 1.359 176.868 175.510 -0.002 0.000 1.283 78 N CA 0.212 53.261 53.050 -0.001 0.000 0.868 78 N CB 0.757 39.244 38.487 -0.001 0.000 1.098 78 N HN 0.146 nan 8.380 nan 0.000 0.436 79 R N 1.058 121.557 120.500 -0.002 0.000 2.173 79 R HA 0.000 4.340 4.340 0.000 0.000 0.208 79 R C 1.762 178.061 176.300 -0.002 0.000 1.035 79 R CA 0.690 56.789 56.100 -0.002 0.000 1.004 79 R CB -0.301 29.998 30.300 -0.002 0.000 0.917 79 R HN 0.510 nan 8.270 nan 0.000 0.462 80 K N 0.789 121.188 120.400 -0.002 0.000 2.116 80 K HA -0.058 4.262 4.320 0.000 0.000 0.203 80 K C 1.860 178.458 176.600 -0.002 0.000 1.052 80 K CA 1.867 58.153 56.287 -0.002 0.000 0.952 80 K CB -0.319 32.180 32.500 -0.002 0.000 0.729 80 K HN 0.209 nan 8.250 nan 0.000 0.446 81 T N -0.564 113.988 114.554 -0.002 0.000 2.737 81 T HA -0.070 4.280 4.350 0.000 0.000 0.265 81 T C 1.810 176.508 174.700 -0.003 0.000 1.038 81 T CA 1.121 63.220 62.100 -0.003 0.000 1.144 81 T CB -0.343 68.523 68.868 -0.002 0.000 0.866 81 T HN 0.042 nan 8.240 nan 0.000 0.434 82 I N 1.939 122.508 120.570 -0.003 0.000 2.567 82 I HA -0.041 4.129 4.170 0.000 0.000 0.257 82 I C 2.467 178.582 176.117 -0.003 0.000 1.184 82 I CA 1.289 62.587 61.300 -0.003 0.000 1.451 82 I CB -1.216 36.782 38.000 -0.003 0.000 1.089 82 I HN 0.505 nan 8.210 nan 0.000 0.441 83 E N 0.586 120.784 120.200 -0.003 0.000 2.170 83 E HA -0.234 4.116 4.350 0.000 0.000 0.191 83 E C 2.132 178.730 176.600 -0.004 0.000 0.981 83 E CA 0.519 56.917 56.400 -0.003 0.000 0.830 83 E CB 0.229 29.927 29.700 -0.003 0.000 0.775 83 E HN 0.313 nan 8.360 nan 0.000 0.470 84 Q N 0.363 120.161 119.800 -0.004 0.000 2.123 84 Q HA -0.048 4.293 4.340 0.000 0.000 0.199 84 Q C 1.979 177.976 176.000 -0.005 0.000 0.966 84 Q CA 1.175 56.976 55.803 -0.004 0.000 0.845 84 Q CB 0.015 28.750 28.738 -0.004 0.000 0.907 84 Q HN 0.322 nan 8.270 nan 0.000 0.439 85 L N -0.764 120.456 121.223 -0.005 0.000 2.023 85 L HA -0.131 4.209 4.340 0.000 0.000 0.205 85 L C 2.360 179.227 176.870 -0.006 0.000 1.073 85 L CA 1.065 55.902 54.840 -0.006 0.000 0.745 85 L CB -0.570 41.486 42.059 -0.005 0.000 0.900 85 L HN 0.335 nan 8.230 nan 0.000 0.435 86 M N 0.416 120.013 119.600 -0.006 0.000 2.226 86 M HA -0.245 4.235 4.480 0.000 0.000 0.257 86 M C 2.407 178.703 176.300 -0.006 0.000 1.070 86 M CA 2.899 58.196 55.300 -0.006 0.000 1.087 86 M CB -0.610 31.987 32.600 -0.005 0.000 1.278 86 M HN 0.513 nan 8.290 nan 0.000 0.426 87 T N -1.552 112.999 114.554 -0.006 0.000 2.671 87 T HA -0.039 4.311 4.350 0.000 0.000 0.250 87 T C 0.824 175.520 174.700 -0.006 0.000 1.068 87 T CA 0.377 62.474 62.100 -0.006 0.000 1.177 87 T CB -0.962 67.903 68.868 -0.005 0.000 0.876 87 T HN 0.273 nan 8.240 nan 0.000 0.405 88 L N 3.828 125.048 121.223 -0.006 0.000 2.536 88 L HA 0.317 4.657 4.340 0.000 0.000 0.282 88 L C -0.903 175.962 176.870 -0.008 0.000 1.147 88 L CA 0.063 54.899 54.840 -0.007 0.000 0.936 88 L CB -0.915 41.140 42.059 -0.006 0.000 1.279 88 L HN 0.605 nan 8.230 nan 0.000 0.461 89 D N 3.767 124.161 120.400 -0.009 0.000 2.836 89 D HA 0.130 4.770 4.640 0.000 0.000 0.215 89 D C -1.196 175.097 176.300 -0.012 0.000 1.255 89 D CA -0.566 53.427 54.000 -0.011 0.000 0.822 89 D CB 1.232 42.025 40.800 -0.011 0.000 1.656 89 D HN 0.260 nan 8.370 nan 0.000 0.511 90 L N 2.195 123.409 121.223 -0.014 0.000 2.709 90 L HA 0.403 4.743 4.340 0.000 0.000 0.236 90 L C -2.406 174.452 176.870 -0.019 0.000 1.266 90 L CA -1.031 53.800 54.840 -0.015 0.000 0.987 90 L CB 0.229 42.279 42.059 -0.015 0.000 1.306 90 L HN 0.262 nan 8.230 nan 0.000 0.467 91 P HA 0.411 nan 4.420 nan 0.000 0.280 91 P C 0.257 177.542 177.300 -0.025 0.000 1.278 91 P CA -0.072 63.013 63.100 -0.024 0.000 0.787 91 P CB 0.830 32.516 31.700 -0.024 0.000 1.163 92 T N -3.660 110.876 114.554 -0.030 0.000 3.513 92 T HA 0.175 4.525 4.350 0.000 0.000 0.110 92 T C 0.545 175.224 174.700 -0.034 0.000 0.537 92 T CA 0.411 62.495 62.100 -0.027 0.000 0.691 92 T CB -0.984 67.871 68.868 -0.023 0.000 0.718 92 T HN 0.404 nan 8.240 nan 0.000 0.218 93 G N 1.765 110.539 108.800 -0.043 0.000 4.044 93 G HA2 0.543 4.503 3.960 0.000 0.000 0.297 93 G HA3 0.543 4.503 3.960 0.000 0.000 0.297 93 G C -0.499 174.333 174.900 -0.114 0.000 1.101 93 G CA 0.102 45.163 45.100 -0.066 0.000 0.884 93 G HN 0.631 nan 8.290 nan 0.000 0.538 94 V N 0.394 120.253 119.914 -0.092 0.000 2.409 94 V HA 0.387 4.507 4.120 0.000 0.000 0.291 94 V C -0.576 175.464 176.094 -0.089 0.000 1.020 94 V CA -1.035 61.209 62.300 -0.094 0.000 0.848 94 V CB 1.765 33.552 31.823 -0.060 0.000 0.990 94 V HN 0.293 nan 8.190 nan 0.000 0.430 95 E N 5.791 125.926 120.200 -0.107 0.000 1.986 95 E HA 0.346 4.696 4.350 0.000 0.000 0.264 95 E C -0.172 176.396 176.600 -0.054 0.000 1.023 95 E CA -0.508 55.842 56.400 -0.083 0.000 0.834 95 E CB 0.319 29.957 29.700 -0.104 0.000 1.111 95 E HN 0.640 nan 8.360 nan 0.000 0.417 96 I N 0.573 121.119 120.570 -0.039 0.000 2.612 96 I HA 0.553 4.723 4.170 0.000 0.000 0.295 96 I C -0.474 175.631 176.117 -0.020 0.000 1.011 96 I CA -0.418 60.867 61.300 -0.025 0.000 1.326 96 I CB 1.254 39.242 38.000 -0.020 0.000 1.427 96 I HN 0.322 nan 8.210 nan 0.000 0.537 97 E N 6.223 126.415 120.200 -0.013 0.000 2.302 97 E HA 0.498 4.848 4.350 0.000 0.000 0.263 97 E C -0.929 175.667 176.600 -0.006 0.000 0.897 97 E CA -0.336 56.058 56.400 -0.010 0.000 0.809 97 E CB 2.324 32.019 29.700 -0.008 0.000 1.270 97 E HN 0.613 nan 8.360 nan 0.000 0.410 98 I N 2.743 123.309 120.570 -0.006 0.000 2.359 98 I HA 0.380 4.550 4.170 0.000 0.000 0.294 98 I C 0.037 176.152 176.117 -0.003 0.000 0.987 98 I CA -0.690 60.607 61.300 -0.004 0.000 1.225 98 I CB 0.864 38.861 38.000 -0.005 0.000 1.366 98 I HN -0.041 nan 8.210 nan 0.000 0.466 99 K N 4.355 124.754 120.400 -0.002 0.000 2.513 99 K HA 0.381 4.701 4.320 0.000 0.000 0.251 99 K C -0.234 176.365 176.600 -0.000 0.000 0.939 99 K CA -0.651 55.635 56.287 -0.001 0.000 0.793 99 K CB 2.150 34.650 32.500 -0.000 0.000 1.241 99 K HN 0.781 nan 8.250 nan 0.000 0.431 100 T N 0.000 114.554 114.554 -0.001 0.000 3.816 100 T HA 0.000 4.350 4.350 0.000 0.000 0.228 100 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 100 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658