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 1cig_1_A DATA FIRST_RESID -5 DATA SEQUENCE TEFKAXGSAK KGATLFKTRC LQCHTVEKGG PHKVGPNLHG IFGAHSGQAE DATA SEQUENCE GYSYTDAIIK KNVLWDENNM SEYLTNPXKY IPGTKMAFGG LKKEKDRNDL DATA SEQUENCE ITYLKKAAE 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 -5 T HA 0.000 nan 4.350 nan 0.000 0.228 -5 T C 0.000 174.758 174.700 0.096 0.000 1.109 -5 T CA 0.000 62.163 62.100 0.104 0.000 1.349 -5 T CB 0.000 68.966 68.868 0.163 0.000 0.612 -4 E N -0.410 119.871 120.200 0.135 0.000 2.798 -4 E HA 0.368 4.737 4.350 0.031 0.000 0.170 -4 E C -1.614 175.074 176.600 0.147 0.000 0.912 -4 E CA -0.305 56.159 56.400 0.106 0.000 1.349 -4 E CB 1.026 30.780 29.700 0.090 0.000 1.023 -4 E HN 0.435 nan 8.360 nan 0.000 0.475 -3 F N 1.410 121.373 119.950 0.022 0.000 2.540 -3 F HA 0.546 5.089 4.527 0.026 0.000 0.317 -3 F C -1.408 174.397 175.800 0.009 0.000 1.104 -3 F CA -0.498 57.515 58.000 0.021 0.000 0.913 -3 F CB 1.011 40.028 39.000 0.028 0.000 1.170 -3 F HN -0.372 nan 8.300 nan 0.000 0.450 -2 K N 5.305 125.050 120.400 -1.091 0.000 2.443 -2 K HA 0.677 5.016 4.320 0.031 0.000 0.252 -2 K C -0.288 175.705 176.600 -1.013 0.000 0.933 -2 K CA -0.936 54.861 56.287 -0.817 0.000 0.792 -2 K CB 2.094 34.377 32.500 -0.362 0.000 1.185 -2 K HN 0.879 nan 8.250 nan 0.000 0.425 2 S N 0.297 116.016 115.700 0.032 0.000 2.422 2 S HA 0.573 5.061 4.470 0.031 0.000 0.298 2 S C 1.297 175.942 174.600 0.074 0.000 1.118 2 S CA 0.679 58.903 58.200 0.039 0.000 1.083 2 S CB 0.991 64.206 63.200 0.025 0.000 0.971 2 S HN 1.536 nan 8.310 nan 0.000 0.478 3 A N 5.898 128.769 122.820 0.084 0.000 1.929 3 A HA 0.015 4.354 4.320 0.031 0.000 0.216 3 A C 2.025 179.694 177.584 0.141 0.000 1.176 3 A CA 1.095 53.219 52.037 0.146 0.000 0.628 3 A CB -0.339 18.730 19.000 0.114 0.000 0.816 3 A HN 0.872 nan 8.150 nan 0.000 0.444 4 K N -0.328 120.116 120.400 0.074 0.000 2.057 4 K HA -0.137 4.201 4.320 0.031 0.000 0.206 4 K C 2.137 178.737 176.600 0.001 0.000 1.050 4 K CA 1.611 57.920 56.287 0.037 0.000 0.935 4 K CB -0.116 32.398 32.500 0.023 0.000 0.715 4 K HN 0.398 nan 8.250 nan 0.000 0.439 5 K N 0.595 121.004 120.400 0.016 0.000 2.057 5 K HA -0.099 4.240 4.320 0.031 0.000 0.206 5 K C 2.153 178.745 176.600 -0.013 0.000 1.050 5 K CA 1.459 57.748 56.287 0.003 0.000 0.935 5 K CB -0.331 32.180 32.500 0.018 0.000 0.715 5 K HN 0.238 nan 8.250 nan 0.000 0.439 6 G N 0.130 108.942 108.800 0.020 0.000 2.418 6 G HA2 -0.268 3.710 3.960 0.031 0.000 0.217 6 G HA3 -0.268 3.710 3.960 0.031 0.000 0.217 6 G C 1.571 176.309 174.900 -0.269 0.000 1.158 6 G CA 0.893 46.014 45.100 0.036 0.000 0.771 6 G HN 0.418 nan 8.290 nan 0.000 0.545 7 A N 0.757 123.274 122.820 -0.504 0.000 1.940 7 A HA -0.084 4.255 4.320 0.031 0.000 0.219 7 A C 2.641 179.946 177.584 -0.465 0.000 1.176 7 A CA 2.877 54.264 52.037 -1.084 0.000 0.631 7 A CB -1.027 17.665 19.000 -0.513 0.000 0.814 7 A HN 0.585 nan 8.150 nan 0.000 0.446 8 T N -2.821 111.604 114.554 -0.215 0.000 3.014 8 T HA 0.103 4.472 4.350 0.031 0.000 0.263 8 T C 1.773 176.434 174.700 -0.064 0.000 1.078 8 T CA 1.103 63.144 62.100 -0.099 0.000 1.135 8 T CB -0.305 68.530 68.868 -0.055 0.000 0.895 8 T HN 0.194 nan 8.240 nan 0.000 0.480 9 L N -0.473 120.716 121.223 -0.057 0.000 2.072 9 L HA 0.189 4.548 4.340 0.031 0.000 0.205 9 L C 2.297 179.151 176.870 -0.026 0.000 1.079 9 L CA 1.132 55.962 54.840 -0.016 0.000 0.752 9 L CB -0.528 41.544 42.059 0.021 0.000 0.906 9 L HN 0.231 nan 8.230 nan 0.000 0.436 10 F N 0.865 120.706 119.950 -0.181 0.000 2.043 10 F HA -0.336 4.209 4.527 0.030 0.000 0.297 10 F C 2.417 178.152 175.800 -0.107 0.000 1.121 10 F CA 1.933 59.842 58.000 -0.152 0.000 1.199 10 F CB -0.144 38.732 39.000 -0.206 0.000 0.968 10 F HN -0.124 nan 8.300 nan 0.000 0.478 11 K N -0.772 119.650 120.400 0.037 0.000 2.103 11 K HA -0.183 4.156 4.320 0.031 0.000 0.207 11 K C 1.927 178.474 176.600 -0.088 0.000 1.048 11 K CA 2.136 58.423 56.287 -0.000 0.000 0.930 11 K CB -0.565 31.953 32.500 0.029 0.000 0.716 11 K HN 0.522 nan 8.250 nan 0.000 0.444 12 T N -2.052 112.453 114.554 -0.082 0.000 3.057 12 T HA 0.149 4.518 4.350 0.031 0.000 0.254 12 T C 1.687 176.340 174.700 -0.079 0.000 1.094 12 T CA 0.002 62.063 62.100 -0.064 0.000 1.088 12 T CB 0.302 69.153 68.868 -0.027 0.000 0.934 12 T HN -0.022 nan 8.240 nan 0.000 0.497 13 R N -0.393 120.023 120.500 -0.139 0.000 2.342 13 R HA 0.391 4.750 4.340 0.031 0.000 0.204 13 R C 1.609 177.684 176.300 -0.375 0.000 0.882 13 R CA 0.521 56.535 56.100 -0.144 0.000 1.041 13 R CB -0.236 30.039 30.300 -0.041 0.000 1.188 13 R HN 0.450 nan 8.270 nan 0.000 0.598 14 C N -0.153 118.809 119.300 -0.564 0.000 2.937 14 C HA 0.230 4.708 4.460 0.031 0.000 0.426 14 C C 2.255 176.841 174.990 -0.674 0.000 1.321 14 C CA -0.493 58.092 59.018 -0.721 0.000 2.082 14 C CB -0.625 26.457 27.740 -1.098 0.000 2.834 14 C HN 0.220 nan 8.230 nan 0.000 0.593 15 L N 2.073 122.874 121.223 -0.703 0.000 2.081 15 L HA -0.209 4.149 4.340 0.031 0.000 0.212 15 L C 2.676 179.457 176.870 -0.148 0.000 1.080 15 L CA 1.971 56.617 54.840 -0.322 0.000 0.754 15 L CB -0.838 41.146 42.059 -0.125 0.000 0.893 15 L HN 0.474 nan 8.230 nan 0.000 0.433 16 Q N -1.417 118.290 119.800 -0.155 0.000 2.173 16 Q HA -0.261 4.097 4.340 0.031 0.000 0.208 16 Q C 1.606 177.540 176.000 -0.110 0.000 0.989 16 Q CA 2.356 58.099 55.803 -0.099 0.000 0.872 16 Q CB -0.112 28.572 28.738 -0.090 0.000 0.909 16 Q HN 0.680 nan 8.270 nan 0.000 0.420 17 C N -0.323 118.872 119.300 -0.175 0.000 3.336 17 C HA 0.400 4.879 4.460 0.031 0.000 0.291 17 C C 0.093 174.867 174.990 -0.360 0.000 1.363 17 C CA -0.688 58.173 59.018 -0.261 0.000 1.737 17 C CB -0.338 27.181 27.740 -0.368 0.000 2.274 17 C HN 0.421 nan 8.230 nan 0.000 0.663 18 H N 0.115 119.137 119.070 -0.079 0.000 2.980 18 H HA 0.470 5.045 4.556 0.032 0.000 0.367 18 H C -0.479 174.949 175.328 0.167 0.000 1.206 18 H CA 0.225 56.287 56.048 0.023 0.000 1.126 18 H CB 2.042 31.821 29.762 0.028 0.000 1.838 18 H HN 0.210 nan 8.280 nan 0.000 0.552 19 T N -1.973 112.794 114.554 0.355 0.000 2.912 19 T HA 0.425 4.794 4.350 0.031 0.000 0.288 19 T C 0.300 175.158 174.700 0.263 0.000 1.030 19 T CA -0.633 61.645 62.100 0.296 0.000 1.020 19 T CB 1.802 70.766 68.868 0.161 0.000 1.056 19 T HN 0.307 nan 8.240 nan 0.000 0.480 20 V N 0.320 120.321 119.914 0.144 0.000 3.451 20 V HA 0.276 4.415 4.120 0.031 0.000 0.288 20 V C -0.237 175.930 176.094 0.121 0.000 1.502 20 V CA -0.013 62.304 62.300 0.028 0.000 1.026 20 V CB -0.200 31.452 31.823 -0.285 0.000 0.840 20 V HN 0.960 nan 8.190 nan 0.000 0.437 21 E N 1.654 121.909 120.200 0.091 0.000 2.349 21 E HA 0.347 4.716 4.350 0.031 0.000 0.262 21 E C -0.177 176.354 176.600 -0.115 0.000 1.088 21 E CA -0.487 55.947 56.400 0.056 0.000 0.899 21 E CB 0.434 30.134 29.700 0.001 0.000 1.044 21 E HN 0.264 nan 8.360 nan 0.000 0.420 22 K N 0.836 120.953 120.400 -0.472 0.000 2.383 22 K HA 0.352 4.691 4.320 0.031 0.000 0.286 22 K C 0.699 177.134 176.600 -0.275 0.000 1.051 22 K CA 0.768 56.646 56.287 -0.681 0.000 0.974 22 K CB -0.040 31.826 32.500 -1.057 0.000 0.968 22 K HN 0.692 nan 8.250 nan 0.000 0.475 23 G N 2.353 111.047 108.800 -0.178 0.000 2.176 23 G HA2 -0.191 3.788 3.960 0.031 0.000 0.232 23 G HA3 -0.191 3.788 3.960 0.031 0.000 0.232 23 G C 0.393 175.244 174.900 -0.081 0.000 0.986 23 G CA -0.262 44.772 45.100 -0.110 0.000 0.643 23 G HN 0.998 nan 8.290 nan 0.000 0.522 24 G N 0.758 109.516 108.800 -0.070 0.000 2.432 24 G HA2 0.625 4.604 3.960 0.031 0.000 0.257 24 G HA3 0.625 4.604 3.960 0.031 0.000 0.257 24 G C -1.774 173.092 174.900 -0.056 0.000 1.238 24 G CA -0.478 44.605 45.100 -0.028 0.000 0.838 24 G HN 0.266 nan 8.290 nan 0.000 0.547 25 P HA 0.211 nan 4.420 nan 0.000 0.279 25 P C -0.448 176.856 177.300 0.008 0.000 1.252 25 P CA -0.600 62.462 63.100 -0.063 0.000 0.811 25 P CB 0.845 32.536 31.700 -0.015 0.000 1.035 26 H N 1.049 120.152 119.070 0.055 0.000 2.732 26 H HA 0.277 4.852 4.556 0.032 0.000 0.351 26 H C 0.784 176.149 175.328 0.061 0.000 1.090 26 H CA 0.424 56.510 56.048 0.062 0.000 1.431 26 H CB 0.854 30.711 29.762 0.157 0.000 1.447 26 H HN 0.383 nan 8.280 nan 0.000 0.582 27 K N 0.978 121.474 120.400 0.160 0.000 2.221 27 K HA 0.217 4.556 4.320 0.031 0.000 0.294 27 K C 1.655 178.298 176.600 0.072 0.000 0.960 27 K CA -0.670 55.665 56.287 0.079 0.000 1.024 27 K CB 0.202 32.715 32.500 0.022 0.000 3.406 27 K HN 0.082 nan 8.250 nan 0.000 1.152 28 V N 1.428 121.338 119.914 -0.007 0.000 2.324 28 V HA -0.180 3.959 4.120 0.031 0.000 0.250 28 V C 1.171 177.275 176.094 0.018 0.000 1.060 28 V CA 2.067 64.363 62.300 -0.007 0.000 1.042 28 V CB -0.597 31.189 31.823 -0.062 0.000 0.650 28 V HN 0.709 nan 8.190 nan 0.000 0.450 29 G N -0.875 107.790 108.800 -0.226 0.000 2.568 29 G HA2 0.623 4.602 3.960 0.031 0.000 0.313 29 G HA3 0.623 4.602 3.960 0.031 0.000 0.313 29 G C -3.102 171.531 174.900 -0.446 0.000 1.227 29 G CA -1.402 43.412 45.100 -0.476 0.000 0.979 29 G HN 0.132 nan 8.290 nan 0.000 0.486 30 P HA 0.068 nan 4.420 nan 0.000 0.274 30 P C -0.118 177.278 177.300 0.159 0.000 1.231 30 P CA -0.673 62.125 63.100 -0.502 0.000 0.790 30 P CB 0.680 31.920 31.700 -0.766 0.000 0.951 31 N N 2.316 121.253 118.700 0.394 0.000 2.458 31 N HA -0.013 4.746 4.740 0.031 0.000 0.258 31 N C 0.207 175.818 175.510 0.168 0.000 1.219 31 N CA 0.152 53.346 53.050 0.241 0.000 0.902 31 N CB 0.262 38.823 38.487 0.124 0.000 1.076 31 N HN 0.345 nan 8.380 nan 0.000 0.455 32 L N 2.331 123.621 121.223 0.111 0.000 2.700 32 L HA 0.114 4.472 4.340 0.031 0.000 0.234 32 L C 0.686 177.564 176.870 0.014 0.000 1.156 32 L CA -0.402 54.434 54.840 -0.006 0.000 0.946 32 L CB -0.703 41.279 42.059 -0.129 0.000 1.216 32 L HN 0.621 nan 8.230 nan 0.000 0.493 33 H N 0.278 119.339 119.070 -0.014 0.000 2.871 33 H HA 0.204 4.779 4.556 0.032 0.000 0.355 33 H C 1.338 176.667 175.328 0.001 0.000 1.092 33 H CA 1.229 57.265 56.048 -0.020 0.000 1.420 33 H CB 0.823 30.575 29.762 -0.017 0.000 1.400 33 H HN 0.257 nan 8.280 nan 0.000 0.604 34 G N 3.767 112.508 108.800 -0.098 0.000 2.168 34 G HA2 -0.356 3.623 3.960 0.031 0.000 0.257 34 G HA3 -0.356 3.623 3.960 0.031 0.000 0.257 34 G C 1.119 176.024 174.900 0.008 0.000 0.997 34 G CA 0.677 45.781 45.100 0.007 0.000 0.708 34 G HN 0.627 nan 8.290 nan 0.000 0.520 35 I N -0.153 120.372 120.570 -0.075 0.000 2.286 35 I HA 0.217 4.405 4.170 0.031 0.000 0.248 35 I C 1.244 177.215 176.117 -0.242 0.000 1.115 35 I CA 0.168 61.342 61.300 -0.209 0.000 1.392 35 I CB -0.218 37.492 38.000 -0.482 0.000 1.065 35 I HN 0.183 nan 8.210 nan 0.000 0.418 36 F N 1.181 121.089 119.950 -0.071 0.000 2.495 36 F HA 0.414 4.958 4.527 0.028 0.000 0.365 36 F C 1.617 177.416 175.800 -0.002 0.000 1.090 36 F CA 0.662 58.644 58.000 -0.030 0.000 1.235 36 F CB 0.211 39.154 39.000 -0.096 0.000 1.119 36 F HN 0.199 nan 8.300 nan 0.000 0.562 37 G N 1.465 110.344 108.800 0.132 0.000 2.175 37 G HA2 -0.094 3.885 3.960 0.031 0.000 0.244 37 G HA3 -0.094 3.885 3.960 0.031 0.000 0.244 37 G C 0.062 174.951 174.900 -0.019 0.000 0.982 37 G CA -0.192 44.931 45.100 0.039 0.000 0.641 37 G HN 1.047 nan 8.290 nan 0.000 0.527 38 A N -0.456 122.381 122.820 0.028 0.000 2.269 38 A HA 0.827 5.166 4.320 0.031 0.000 0.319 38 A C 0.005 177.536 177.584 -0.089 0.000 1.110 38 A CA -0.333 51.730 52.037 0.043 0.000 0.847 38 A CB 0.625 19.698 19.000 0.121 0.000 1.161 38 A HN 0.512 nan 8.150 nan 0.000 0.497 39 H N 0.135 119.163 119.070 -0.069 0.000 2.488 39 H HA 0.453 5.027 4.556 0.030 0.000 0.347 39 H C 0.843 176.035 175.328 -0.226 0.000 1.174 39 H CA 0.547 56.453 56.048 -0.237 0.000 1.307 39 H CB 1.060 30.705 29.762 -0.194 0.000 1.517 39 H HN 0.724 nan 8.280 nan 0.000 0.554 40 S N 0.440 115.951 115.700 -0.315 0.000 2.572 40 S HA 0.304 4.793 4.470 0.031 0.000 0.279 40 S C 1.104 175.538 174.600 -0.276 0.000 1.341 40 S CA -0.235 57.872 58.200 -0.154 0.000 1.043 40 S CB 0.452 63.452 63.200 -0.334 0.000 0.887 40 S HN 1.187 nan 8.310 nan 0.000 0.516 41 G N 1.697 110.128 108.800 -0.616 0.000 2.314 41 G HA2 -0.205 3.774 3.960 0.031 0.000 0.292 41 G HA3 -0.205 3.774 3.960 0.031 0.000 0.292 41 G C 0.175 174.659 174.900 -0.693 0.000 1.059 41 G CA 0.345 44.570 45.100 -1.458 0.000 0.982 41 G HN 0.779 nan 8.290 nan 0.000 0.505 42 Q N -1.391 118.278 119.800 -0.219 0.000 2.103 42 Q HA 0.460 4.818 4.340 0.031 0.000 0.219 42 Q C 1.083 177.216 176.000 0.223 0.000 0.784 42 Q CA 0.321 56.158 55.803 0.058 0.000 1.014 42 Q CB 1.272 30.030 28.738 0.035 0.000 1.183 42 Q HN 0.936 nan 8.270 nan 0.000 0.469 43 A N 2.226 125.283 122.820 0.394 0.000 2.477 43 A HA 0.195 4.533 4.320 0.031 0.000 0.246 43 A C 0.230 178.030 177.584 0.361 0.000 1.078 43 A CA -0.123 52.133 52.037 0.366 0.000 0.770 43 A CB 0.141 19.356 19.000 0.359 0.000 1.011 43 A HN 0.321 nan 8.150 nan 0.000 0.494 44 E N 1.550 121.933 120.200 0.306 0.000 2.343 44 E HA 0.478 4.847 4.350 0.031 0.000 0.269 44 E C 0.767 177.586 176.600 0.366 0.000 1.047 44 E CA -0.108 56.451 56.400 0.265 0.000 0.874 44 E CB 0.607 30.411 29.700 0.174 0.000 1.033 44 E HN 1.722 nan 8.360 nan 0.000 0.409 45 G N 1.859 110.810 108.800 0.252 0.000 2.143 45 G HA2 -0.323 3.656 3.960 0.031 0.000 0.248 45 G HA3 -0.323 3.656 3.960 0.031 0.000 0.248 45 G C -0.707 174.319 174.900 0.210 0.000 0.991 45 G CA 0.579 45.815 45.100 0.226 0.000 0.689 45 G HN 0.584 nan 8.290 nan 0.000 0.522 46 Y N 0.594 120.839 120.300 -0.092 0.000 2.429 46 Y HA 0.656 5.224 4.550 0.031 0.000 0.342 46 Y C 0.267 175.998 175.900 -0.281 0.000 1.004 46 Y CA -0.654 57.197 58.100 -0.415 0.000 1.075 46 Y CB 2.227 40.070 38.460 -1.027 0.000 1.214 46 Y HN 0.237 nan 8.280 nan 0.000 0.455 47 S N 6.066 121.118 115.700 -1.080 0.000 2.695 47 S HA 0.371 4.860 4.470 0.031 0.000 0.275 47 S C -1.138 173.146 174.600 -0.526 0.000 1.203 47 S CA -0.364 57.475 58.200 -0.602 0.000 1.061 47 S CB -0.827 62.114 63.200 -0.431 0.000 1.152 47 S HN 0.566 nan 8.310 nan 0.000 0.495 48 Y N 2.244 122.522 120.300 -0.037 0.000 2.281 48 Y HA 0.287 4.857 4.550 0.033 0.000 0.337 48 Y C 1.773 177.712 175.900 0.066 0.000 1.304 48 Y CA -0.297 57.899 58.100 0.159 0.000 1.465 48 Y CB 0.460 39.040 38.460 0.199 0.000 1.350 48 Y HN 0.563 nan 8.280 nan 0.000 0.575 49 T N -2.548 112.179 114.554 0.289 0.000 2.788 49 T HA 0.071 4.440 4.350 0.031 0.000 0.287 49 T C 0.576 175.351 174.700 0.125 0.000 1.007 49 T CA -0.659 61.535 62.100 0.157 0.000 1.005 49 T CB 0.677 69.632 68.868 0.145 0.000 1.012 49 T HN 0.523 nan 8.240 nan 0.000 0.530 50 D N 0.663 121.108 120.400 0.074 0.000 2.144 50 D HA -0.032 4.627 4.640 0.031 0.000 0.199 50 D C 2.329 178.645 176.300 0.027 0.000 0.984 50 D CA 1.517 55.542 54.000 0.041 0.000 0.834 50 D CB -0.728 40.087 40.800 0.025 0.000 0.955 50 D HN 0.727 nan 8.370 nan 0.000 0.465 51 A N 0.817 123.662 122.820 0.041 0.000 1.877 51 A HA -0.163 4.175 4.320 0.031 0.000 0.216 51 A C 2.335 179.924 177.584 0.009 0.000 1.186 51 A CA 0.993 53.046 52.037 0.026 0.000 0.620 51 A CB -0.786 18.242 19.000 0.047 0.000 0.822 51 A HN 0.257 nan 8.150 nan 0.000 0.443 52 I N -0.191 120.408 120.570 0.047 0.000 2.179 52 I HA -0.244 3.945 4.170 0.031 0.000 0.242 52 I C 2.260 178.316 176.117 -0.103 0.000 1.088 52 I CA 1.415 62.718 61.300 0.005 0.000 1.357 52 I CB -0.106 37.959 38.000 0.109 0.000 1.051 52 I HN 0.384 nan 8.210 nan 0.000 0.409 53 I N 0.424 120.929 120.570 -0.108 0.000 2.194 53 I HA -0.365 3.823 4.170 0.031 0.000 0.246 53 I C 2.368 178.413 176.117 -0.120 0.000 1.093 53 I CA 1.635 62.849 61.300 -0.144 0.000 1.355 53 I CB -0.462 37.486 38.000 -0.086 0.000 1.046 53 I HN 0.196 nan 8.210 nan 0.000 0.413 54 K N 0.512 120.859 120.400 -0.088 0.000 2.228 54 K HA -0.163 4.176 4.320 0.031 0.000 0.202 54 K C 2.069 178.607 176.600 -0.103 0.000 1.051 54 K CA 0.673 56.910 56.287 -0.082 0.000 0.960 54 K CB 0.042 32.509 32.500 -0.055 0.000 0.743 54 K HN -0.031 nan 8.250 nan 0.000 0.458 55 K N 1.539 121.866 120.400 -0.122 0.000 2.063 55 K HA -0.189 4.150 4.320 0.031 0.000 0.208 55 K C 0.395 176.884 176.600 -0.185 0.000 1.048 55 K CA 1.489 57.677 56.287 -0.165 0.000 0.928 55 K CB -0.276 32.111 32.500 -0.187 0.000 0.713 55 K HN 0.226 nan 8.250 nan 0.000 0.442 56 N N -0.276 118.313 118.700 -0.185 0.000 2.721 56 N HA -0.172 4.586 4.740 0.031 0.000 0.249 56 N C -1.257 174.157 175.510 -0.160 0.000 1.072 56 N CA 0.229 53.185 53.050 -0.158 0.000 0.710 56 N CB -0.799 37.616 38.487 -0.121 0.000 0.993 56 N HN 0.019 nan 8.380 nan 0.000 0.547 57 V N 1.702 121.389 119.914 -0.377 0.000 2.617 57 V HA -0.018 4.120 4.120 0.031 0.000 0.304 57 V C 0.844 176.499 176.094 -0.731 0.000 1.040 57 V CA 0.325 62.268 62.300 -0.595 0.000 1.149 57 V CB 1.042 32.260 31.823 -1.008 0.000 0.914 57 V HN 0.258 nan 8.190 nan 0.000 0.487 58 L N 6.513 127.397 121.223 -0.565 0.000 2.264 58 L HA 0.434 4.793 4.340 0.031 0.000 0.289 58 L C -0.518 176.091 176.870 -0.436 0.000 1.044 58 L CA -0.007 54.426 54.840 -0.678 0.000 0.807 58 L CB 0.707 42.355 42.059 -0.685 0.000 1.192 58 L HN 0.647 nan 8.230 nan 0.000 0.425 59 W N 5.462 126.613 121.300 -0.248 0.000 2.437 59 W HA 0.282 4.961 4.660 0.032 0.000 0.312 59 W C -0.168 176.273 176.519 -0.130 0.000 1.242 59 W CA -0.681 56.525 57.345 -0.233 0.000 1.340 59 W CB 0.496 29.736 29.460 -0.367 0.000 1.327 59 W HN 0.597 nan 8.180 nan 0.000 0.476 60 D N -0.269 120.275 120.400 0.239 0.000 2.450 60 D HA 0.194 4.853 4.640 0.031 0.000 0.238 60 D C 0.816 177.273 176.300 0.261 0.000 1.020 60 D CA -0.765 53.382 54.000 0.244 0.000 1.010 60 D CB 0.834 41.699 40.800 0.108 0.000 1.342 60 D HN 0.507 nan 8.370 nan 0.000 0.530 61 E N 0.177 120.448 120.200 0.118 0.000 2.171 61 E HA -0.287 4.082 4.350 0.031 0.000 0.197 61 E C 0.847 177.377 176.600 -0.117 0.000 0.997 61 E CA 1.308 57.594 56.400 -0.191 0.000 0.810 61 E CB -0.426 28.777 29.700 -0.827 0.000 0.738 61 E HN 0.320 nan 8.360 nan 0.000 0.467 62 N N 0.264 118.971 118.700 0.011 0.000 2.333 62 N HA -0.048 4.711 4.740 0.031 0.000 0.178 62 N C 1.358 176.914 175.510 0.077 0.000 1.018 62 N CA 0.623 53.720 53.050 0.079 0.000 0.882 62 N CB -0.183 38.358 38.487 0.091 0.000 0.984 62 N HN 0.189 nan 8.380 nan 0.000 0.434 63 N N 0.380 119.137 118.700 0.094 0.000 2.207 63 N HA -0.045 4.714 4.740 0.031 0.000 0.182 63 N C 1.614 177.184 175.510 0.100 0.000 1.020 63 N CA 0.527 53.625 53.050 0.080 0.000 0.858 63 N CB 0.037 38.602 38.487 0.129 0.000 0.991 63 N HN 0.115 nan 8.380 nan 0.000 0.427 64 M N 0.735 120.457 119.600 0.203 0.000 2.149 64 M HA -0.092 4.407 4.480 0.031 0.000 0.261 64 M C 2.203 178.549 176.300 0.077 0.000 1.064 64 M CA 1.374 56.743 55.300 0.115 0.000 1.102 64 M CB -0.547 32.060 32.600 0.012 0.000 1.369 64 M HN -0.050 nan 8.290 nan 0.000 0.408 65 S N -0.544 115.197 115.700 0.068 0.000 2.355 65 S HA -0.149 4.339 4.470 0.031 0.000 0.222 65 S C 1.852 176.473 174.600 0.035 0.000 1.031 65 S CA 1.740 59.987 58.200 0.078 0.000 0.993 65 S CB -0.284 62.990 63.200 0.123 0.000 0.859 65 S HN 0.669 nan 8.310 nan 0.000 0.453 66 E N -0.700 119.480 120.200 -0.033 0.000 2.072 66 E HA -0.112 4.256 4.350 0.031 0.000 0.191 66 E C 1.809 178.309 176.600 -0.167 0.000 0.985 66 E CA 1.287 57.619 56.400 -0.114 0.000 0.801 66 E CB -0.295 29.289 29.700 -0.193 0.000 0.750 66 E HN 0.665 nan 8.360 nan 0.000 0.452 67 Y N 1.145 121.208 120.300 -0.394 0.000 2.097 67 Y HA -0.198 4.368 4.550 0.027 0.000 0.282 67 Y C 1.766 177.686 175.900 0.034 0.000 1.152 67 Y CA 1.441 59.433 58.100 -0.180 0.000 1.136 67 Y CB -0.345 38.134 38.460 0.031 0.000 0.975 67 Y HN -0.004 nan 8.280 nan 0.000 0.498 68 L N -0.570 120.641 121.223 -0.021 0.000 2.349 68 L HA -0.226 4.133 4.340 0.031 0.000 0.220 68 L C 2.033 178.943 176.870 0.067 0.000 1.130 68 L CA 1.649 56.498 54.840 0.015 0.000 0.791 68 L CB -1.021 41.081 42.059 0.071 0.000 0.918 68 L HN 0.311 nan 8.230 nan 0.000 0.444 69 T N -0.879 113.691 114.554 0.027 0.000 2.812 69 T HA -0.089 4.280 4.350 0.031 0.000 0.264 69 T C 1.042 175.729 174.700 -0.022 0.000 1.042 69 T CA 1.010 63.119 62.100 0.016 0.000 1.140 69 T CB -0.031 68.857 68.868 0.033 0.000 0.870 69 T HN 0.157 nan 8.240 nan 0.000 0.445 70 N N 0.860 119.558 118.700 -0.003 0.000 3.151 70 N HA 0.218 4.976 4.740 0.031 0.000 0.219 70 N C -3.240 172.312 175.510 0.069 0.000 1.434 70 N CA -0.938 52.114 53.050 0.002 0.000 0.767 70 N CB 1.443 39.953 38.487 0.038 0.000 1.564 70 N HN -0.021 nan 8.380 nan 0.000 0.612 74 Y N 1.223 121.619 120.300 0.160 0.000 2.314 74 Y HA 0.459 5.018 4.550 0.015 0.000 0.294 74 Y C 0.054 176.060 175.900 0.178 0.000 1.119 74 Y CA 1.207 59.426 58.100 0.197 0.000 1.179 74 Y CB 0.618 39.279 38.460 0.334 0.000 1.025 74 Y HN 0.010 nan 8.280 nan 0.000 0.541 75 I N 2.620 123.322 120.570 0.220 0.000 2.623 75 I HA 0.291 4.480 4.170 0.031 0.000 0.275 75 I C -2.682 173.510 176.117 0.125 0.000 1.108 75 I CA -2.133 59.225 61.300 0.098 0.000 1.120 75 I CB 1.180 39.282 38.000 0.170 0.000 1.249 75 I HN -0.110 nan 8.210 nan 0.000 0.500 76 P HA 0.146 nan 4.420 nan 0.000 0.267 76 P C 1.038 178.377 177.300 0.065 0.000 1.205 76 P CA 0.712 63.849 63.100 0.062 0.000 0.765 76 P CB 0.824 32.543 31.700 0.032 0.000 0.828 77 G N 1.230 110.077 108.800 0.078 0.000 2.175 77 G HA2 -0.229 3.750 3.960 0.031 0.000 0.244 77 G HA3 -0.229 3.750 3.960 0.031 0.000 0.244 77 G C 0.433 175.397 174.900 0.108 0.000 0.982 77 G CA 0.156 45.302 45.100 0.077 0.000 0.641 77 G HN 0.806 nan 8.290 nan 0.000 0.527 78 T N 0.524 115.169 114.554 0.151 0.000 2.930 78 T HA 0.431 4.799 4.350 0.031 0.000 0.306 78 T C 1.733 176.541 174.700 0.181 0.000 1.045 78 T CA 0.917 63.141 62.100 0.206 0.000 1.134 78 T CB 0.498 69.559 68.868 0.321 0.000 0.961 78 T HN 0.596 nan 8.240 nan 0.000 0.545 79 K N 4.051 124.561 120.400 0.184 0.000 2.444 79 K HA 0.167 4.506 4.320 0.031 0.000 0.193 79 K C 0.965 177.654 176.600 0.149 0.000 1.024 79 K CA -0.114 56.259 56.287 0.143 0.000 1.077 79 K CB -0.108 32.464 32.500 0.120 0.000 0.833 79 K HN 0.594 nan 8.250 nan 0.000 0.517 80 M N 2.306 122.026 119.600 0.199 0.000 2.522 80 M HA 0.100 4.598 4.480 0.031 0.000 0.333 80 M C -0.300 176.092 176.300 0.152 0.000 1.632 80 M CA 0.080 55.491 55.300 0.186 0.000 1.293 80 M CB 0.578 33.330 32.600 0.253 0.000 1.857 80 M HN 0.252 nan 8.290 nan 0.000 0.456 81 A N 6.450 129.342 122.820 0.120 0.000 3.118 81 A HA 0.301 4.640 4.320 0.031 0.000 0.256 81 A C -0.870 176.806 177.584 0.153 0.000 1.667 81 A CA -0.362 51.737 52.037 0.104 0.000 1.338 81 A CB -0.801 18.239 19.000 0.068 0.000 1.127 81 A HN 0.805 nan 8.150 nan 0.000 0.634 82 F N 0.265 120.200 119.950 -0.024 0.000 2.518 82 F HA 0.574 5.118 4.527 0.029 0.000 0.323 82 F C 0.969 176.738 175.800 -0.052 0.000 1.129 82 F CA -0.488 57.483 58.000 -0.048 0.000 0.920 82 F CB 1.490 40.449 39.000 -0.068 0.000 1.160 82 F HN 0.197 nan 8.300 nan 0.000 0.440 83 G N 2.809 111.283 108.800 -0.543 0.000 2.402 83 G HA2 0.347 4.325 3.960 0.031 0.000 0.216 83 G HA3 0.347 4.325 3.960 0.031 0.000 0.216 83 G C 0.606 175.159 174.900 -0.579 0.000 1.162 83 G CA 0.633 45.458 45.100 -0.458 0.000 0.777 83 G HN 1.592 nan 8.290 nan 0.000 0.539 84 G N -1.667 106.405 108.800 -1.213 0.000 2.381 84 G HA2 0.084 4.063 3.960 0.031 0.000 0.672 84 G HA3 0.084 4.063 3.960 0.031 0.000 0.672 84 G C -1.143 173.473 174.900 -0.473 0.000 1.324 84 G CA -0.730 43.938 45.100 -0.721 0.000 0.975 84 G HN 0.520 nan 8.290 nan 0.000 0.593 85 L N 1.229 122.406 121.223 -0.078 0.000 2.301 85 L HA 0.348 4.707 4.340 0.031 0.000 0.278 85 L C 1.281 178.158 176.870 0.011 0.000 1.022 85 L CA -1.062 53.798 54.840 0.035 0.000 0.854 85 L CB 1.387 43.556 42.059 0.183 0.000 1.226 85 L HN 0.522 nan 8.230 nan 0.000 0.429 86 K N 1.571 121.961 120.400 -0.017 0.000 2.097 86 K HA 0.007 4.346 4.320 0.031 0.000 0.205 86 K C 0.336 176.944 176.600 0.013 0.000 1.050 86 K CA 1.018 57.300 56.287 -0.008 0.000 0.938 86 K CB -0.013 32.474 32.500 -0.022 0.000 0.718 86 K HN 0.398 nan 8.250 nan 0.000 0.442 87 K N 1.762 122.174 120.400 0.020 0.000 2.276 87 K HA 0.044 4.383 4.320 0.031 0.000 0.285 87 K C 0.968 177.592 176.600 0.040 0.000 1.062 87 K CA -0.073 56.229 56.287 0.025 0.000 0.918 87 K CB 1.251 33.764 32.500 0.022 0.000 1.055 87 K HN 0.120 nan 8.250 nan 0.000 0.477 88 E N 4.096 124.319 120.200 0.038 0.000 2.160 88 E HA -0.268 4.101 4.350 0.031 0.000 0.195 88 E C 1.484 178.113 176.600 0.049 0.000 0.991 88 E CA 1.673 58.103 56.400 0.050 0.000 0.810 88 E CB 0.237 29.959 29.700 0.036 0.000 0.742 88 E HN 0.572 nan 8.360 nan 0.000 0.466 89 K N 0.258 120.676 120.400 0.030 0.000 2.057 89 K HA -0.180 4.159 4.320 0.031 0.000 0.207 89 K C 1.598 178.224 176.600 0.044 0.000 1.049 89 K CA 1.793 58.094 56.287 0.023 0.000 0.931 89 K CB -0.125 32.381 32.500 0.010 0.000 0.714 89 K HN 0.010 nan 8.250 nan 0.000 0.440 90 D N 1.002 121.434 120.400 0.053 0.000 2.117 90 D HA -0.100 4.559 4.640 0.031 0.000 0.197 90 D C 2.132 178.492 176.300 0.101 0.000 0.987 90 D CA 1.005 55.046 54.000 0.069 0.000 0.829 90 D CB -0.120 40.719 40.800 0.066 0.000 0.961 90 D HN 0.298 nan 8.370 nan 0.000 0.460 91 R N 0.566 121.132 120.500 0.110 0.000 2.081 91 R HA -0.077 4.282 4.340 0.031 0.000 0.235 91 R C 1.955 178.379 176.300 0.207 0.000 1.131 91 R CA 0.852 57.040 56.100 0.146 0.000 0.960 91 R CB -0.240 30.143 30.300 0.138 0.000 0.856 91 R HN 0.190 nan 8.270 nan 0.000 0.436 92 N N 0.933 119.746 118.700 0.189 0.000 2.084 92 N HA -0.143 4.615 4.740 0.031 0.000 0.190 92 N C 1.321 176.972 175.510 0.234 0.000 1.030 92 N CA 1.401 54.590 53.050 0.231 0.000 0.849 92 N CB -0.479 37.995 38.487 -0.022 0.000 1.012 92 N HN 0.198 nan 8.380 nan 0.000 0.423 93 D N 0.804 121.285 120.400 0.135 0.000 2.117 93 D HA -0.124 4.535 4.640 0.031 0.000 0.197 93 D C 2.121 178.528 176.300 0.180 0.000 0.987 93 D CA 0.461 54.537 54.000 0.128 0.000 0.829 93 D CB -0.413 40.435 40.800 0.080 0.000 0.961 93 D HN 0.148 nan 8.370 nan 0.000 0.460 94 L N 0.870 122.200 121.223 0.178 0.000 2.017 94 L HA -0.093 4.266 4.340 0.031 0.000 0.208 94 L C 2.224 179.236 176.870 0.236 0.000 1.073 94 L CA 1.294 56.260 54.840 0.209 0.000 0.745 94 L CB -0.402 41.757 42.059 0.168 0.000 0.894 94 L HN -0.054 nan 8.230 nan 0.000 0.432 95 I N -0.835 119.864 120.570 0.215 0.000 2.264 95 I HA -0.314 3.875 4.170 0.031 0.000 0.248 95 I C 2.196 178.338 176.117 0.042 0.000 1.111 95 I CA 1.653 63.025 61.300 0.120 0.000 1.382 95 I CB -0.745 37.259 38.000 0.007 0.000 1.060 95 I HN 0.311 nan 8.210 nan 0.000 0.418 96 T N -0.063 114.624 114.554 0.222 0.000 2.720 96 T HA -0.262 4.107 4.350 0.031 0.000 0.268 96 T C 1.751 176.482 174.700 0.052 0.000 1.037 96 T CA 1.684 63.892 62.100 0.182 0.000 1.144 96 T CB -0.446 68.554 68.868 0.220 0.000 0.864 96 T HN 0.395 nan 8.240 nan 0.000 0.444 97 Y N 1.488 121.787 120.300 -0.001 0.000 2.163 97 Y HA 0.020 4.589 4.550 0.030 0.000 0.288 97 Y C 2.056 177.896 175.900 -0.101 0.000 1.136 97 Y CA 0.962 59.036 58.100 -0.042 0.000 1.147 97 Y CB -0.534 37.917 38.460 -0.015 0.000 0.987 97 Y HN 0.091 nan 8.280 nan 0.000 0.509 98 L N 0.862 121.971 121.223 -0.190 0.000 2.046 98 L HA -0.251 4.108 4.340 0.031 0.000 0.208 98 L C 2.665 179.373 176.870 -0.269 0.000 1.077 98 L CA 2.111 56.829 54.840 -0.204 0.000 0.747 98 L CB -0.678 41.467 42.059 0.143 0.000 0.896 98 L HN 0.277 nan 8.230 nan 0.000 0.432 99 K N 0.187 120.300 120.400 -0.479 0.000 2.152 99 K HA -0.208 4.130 4.320 0.031 0.000 0.206 99 K C 1.909 178.237 176.600 -0.453 0.000 1.048 99 K CA 1.284 57.105 56.287 -0.776 0.000 0.933 99 K CB 0.125 32.167 32.500 -0.764 0.000 0.721 99 K HN 0.230 nan 8.250 nan 0.000 0.447 100 K N -0.073 120.096 120.400 -0.385 0.000 2.128 100 K HA 0.056 4.395 4.320 0.031 0.000 0.202 100 K C 2.192 178.579 176.600 -0.355 0.000 1.050 100 K CA 1.034 57.131 56.287 -0.316 0.000 0.966 100 K CB -0.042 32.308 32.500 -0.250 0.000 0.759 100 K HN 0.229 nan 8.250 nan 0.000 0.454 101 A N 1.303 123.797 122.820 -0.544 0.000 2.021 101 A HA 0.116 4.455 4.320 0.031 0.000 0.216 101 A C 2.044 179.406 177.584 -0.370 0.000 1.163 101 A CA 1.254 53.005 52.037 -0.477 0.000 0.676 101 A CB -0.206 18.336 19.000 -0.763 0.000 0.818 101 A HN 0.240 nan 8.150 nan 0.000 0.453 102 A N -0.551 122.020 122.820 -0.415 0.000 2.302 102 A HA 0.338 4.677 4.320 0.031 0.000 0.219 102 A C 0.818 177.942 177.584 -0.767 0.000 1.243 102 A CA 0.329 52.036 52.037 -0.550 0.000 0.856 102 A CB -0.248 18.610 19.000 -0.237 0.000 0.893 102 A HN 0.436 nan 8.150 nan 0.000 0.491 103 E N 0.000 119.903 120.200 -0.495 0.000 2.725 103 E HA 0.000 4.369 4.350 0.031 0.000 0.291 103 E CA 0.000 56.221 56.400 -0.299 0.000 0.976 103 E CB 0.000 29.598 29.700 -0.171 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440