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 2xqd_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 0.000 176.601 176.600 0.002 0.000 0.988 3 K CA 0.000 56.288 56.287 0.002 0.000 0.838 3 K CB 0.000 32.501 32.500 0.002 0.000 1.064 4 I N 2.968 123.540 120.570 0.002 0.000 2.321 4 I HA 0.236 4.406 4.170 0.000 0.000 0.291 4 I C -0.228 175.891 176.117 0.003 0.000 0.998 4 I CA -0.321 60.980 61.300 0.002 0.000 1.227 4 I CB 1.226 39.227 38.000 0.002 0.000 1.368 4 I HN 0.041 nan 8.210 nan 0.000 0.466 5 R N 8.194 128.696 120.500 0.003 0.000 2.514 5 R HA 0.714 5.054 4.340 0.000 0.000 0.301 5 R C -1.278 175.025 176.300 0.004 0.000 0.962 5 R CA -0.557 55.546 56.100 0.004 0.000 0.882 5 R CB 1.209 31.512 30.300 0.005 0.000 1.143 5 R HN 0.734 nan 8.270 nan 0.000 0.452 6 I N 0.484 121.057 120.570 0.005 0.000 2.509 6 I HA 0.509 4.679 4.170 0.000 0.000 0.293 6 I C -0.867 175.254 176.117 0.007 0.000 1.020 6 I CA -1.079 60.224 61.300 0.005 0.000 1.088 6 I CB 2.249 40.251 38.000 0.003 0.000 1.267 6 I HN 0.396 nan 8.210 nan 0.000 0.430 7 K N 6.186 126.591 120.400 0.007 0.000 2.394 7 K HA 0.606 4.926 4.320 0.000 0.000 0.260 7 K C -1.451 175.155 176.600 0.010 0.000 0.967 7 K CA -0.629 55.665 56.287 0.011 0.000 0.855 7 K CB 2.255 34.762 32.500 0.012 0.000 1.101 7 K HN 0.486 nan 8.250 nan 0.000 0.433 8 L N 3.280 124.512 121.223 0.015 0.000 2.295 8 L HA 0.507 4.847 4.340 0.000 0.000 0.285 8 L C -0.030 176.855 176.870 0.026 0.000 1.035 8 L CA -0.393 54.453 54.840 0.012 0.000 0.806 8 L CB 1.231 43.296 42.059 0.011 0.000 1.214 8 L HN 0.363 nan 8.230 nan 0.000 0.426 9 R N 1.475 121.982 120.500 0.012 0.000 2.628 9 R HA 0.856 5.196 4.340 0.000 0.000 0.288 9 R C -0.494 175.800 176.300 -0.009 0.000 0.980 9 R CA -0.781 55.337 56.100 0.030 0.000 0.891 9 R CB 2.361 32.672 30.300 0.019 0.000 1.188 9 R HN 0.821 nan 8.270 nan 0.000 0.450 10 G N 0.582 109.424 108.800 0.070 0.000 2.682 10 G HA2 0.405 4.365 3.960 0.000 0.000 0.290 10 G HA3 0.405 4.365 3.960 0.000 0.000 0.290 10 G C -0.497 174.600 174.900 0.328 0.000 1.425 10 G CA -0.599 44.512 45.100 0.017 0.000 0.807 10 G HN 0.532 nan 8.290 nan 0.000 0.482 11 F N -1.055 118.994 119.950 0.165 0.000 2.717 11 F HA 0.240 4.767 4.527 0.000 0.000 0.295 11 F C 0.632 176.539 175.800 0.178 0.000 1.117 11 F CA -0.228 57.905 58.000 0.221 0.000 1.361 11 F CB 1.163 40.245 39.000 0.136 0.000 1.112 11 F HN 0.227 nan 8.300 nan 0.000 0.594 12 D N 0.272 120.796 120.400 0.207 0.000 2.453 12 D HA 0.037 4.677 4.640 0.000 0.000 0.238 12 D C 0.900 177.096 176.300 -0.173 0.000 1.088 12 D CA -0.352 53.663 54.000 0.024 0.000 0.854 12 D CB 0.419 41.224 40.800 0.008 0.000 1.076 12 D HN 0.237 nan 8.370 nan 0.000 0.533 13 H N 2.636 121.443 119.070 -0.438 0.000 2.567 13 H HA 0.055 4.611 4.556 0.000 0.000 0.276 13 H C 0.716 175.938 175.328 -0.177 0.000 1.016 13 H CA 0.443 56.223 56.048 -0.447 0.000 1.186 13 H CB 0.429 29.864 29.762 -0.545 0.000 1.351 13 H HN 0.334 nan 8.280 nan 0.000 0.605 14 K N 1.049 121.133 120.400 -0.527 0.000 2.161 14 K HA -0.035 4.285 4.320 0.000 0.000 0.205 14 K C 2.202 178.696 176.600 -0.177 0.000 1.035 14 K CA 1.082 57.146 56.287 -0.372 0.000 0.970 14 K CB 0.274 32.559 32.500 -0.358 0.000 0.866 14 K HN 0.339 nan 8.250 nan 0.000 0.461 15 T N 0.784 115.253 114.554 -0.141 0.000 3.051 15 T HA -0.075 4.275 4.350 0.000 0.000 0.269 15 T C 1.708 176.368 174.700 -0.065 0.000 1.127 15 T CA 0.424 62.475 62.100 -0.081 0.000 1.107 15 T CB -0.015 68.817 68.868 -0.060 0.000 0.898 15 T HN 0.033 nan 8.240 nan 0.000 0.517 16 L N 1.387 122.564 121.223 -0.077 0.000 2.004 16 L HA 0.116 4.456 4.340 0.000 0.000 0.205 16 L C 2.054 178.908 176.870 -0.028 0.000 1.089 16 L CA 2.045 56.859 54.840 -0.044 0.000 0.756 16 L CB -1.233 40.801 42.059 -0.041 0.000 0.900 16 L HN 0.114 nan 8.230 nan 0.000 0.440 17 D N 0.091 120.476 120.400 -0.025 0.000 2.149 17 D HA -0.142 4.498 4.640 0.000 0.000 0.198 17 D C 2.036 178.328 176.300 -0.014 0.000 0.990 17 D CA 1.592 55.590 54.000 -0.004 0.000 0.839 17 D CB 0.131 40.940 40.800 0.015 0.000 0.948 17 D HN 0.473 nan 8.370 nan 0.000 0.460 18 A N -0.350 122.451 122.820 -0.032 0.000 2.119 18 A HA -0.037 4.283 4.320 0.000 0.000 0.217 18 A C 2.083 179.653 177.584 -0.024 0.000 1.153 18 A CA 1.636 53.656 52.037 -0.029 0.000 0.692 18 A CB -0.249 18.725 19.000 -0.043 0.000 0.799 18 A HN 0.289 nan 8.150 nan 0.000 0.458 19 S N -1.705 113.980 115.700 -0.025 0.000 2.505 19 S HA 0.452 4.922 4.470 0.000 0.000 0.216 19 S C 1.784 176.376 174.600 -0.013 0.000 1.018 19 S CA 0.781 58.969 58.200 -0.020 0.000 0.911 19 S CB 0.026 63.211 63.200 -0.025 0.000 0.818 19 S HN 0.615 nan 8.310 nan 0.000 0.497 20 A N 1.704 124.518 122.820 -0.010 0.000 1.878 20 A HA 0.195 4.515 4.320 0.000 0.000 0.213 20 A C 2.007 179.590 177.584 -0.001 0.000 1.192 20 A CA 0.910 52.945 52.037 -0.002 0.000 0.619 20 A CB -0.801 18.202 19.000 0.005 0.000 0.837 20 A HN 0.562 nan 8.150 nan 0.000 0.446 21 Q N -0.547 119.252 119.800 -0.001 0.000 2.476 21 Q HA -0.025 4.315 4.340 0.000 0.000 0.215 21 Q C 1.421 177.419 176.000 -0.003 0.000 0.966 21 Q CA 0.701 56.504 55.803 -0.000 0.000 0.976 21 Q CB -0.122 28.617 28.738 0.000 0.000 0.988 21 Q HN 0.633 nan 8.270 nan 0.000 0.526 22 K N -0.668 119.729 120.400 -0.004 0.000 2.367 22 K HA 0.141 4.461 4.320 0.000 0.000 0.198 22 K C 1.525 178.123 176.600 -0.004 0.000 1.132 22 K CA 0.008 56.292 56.287 -0.005 0.000 0.941 22 K CB 0.372 32.868 32.500 -0.008 0.000 1.052 22 K HN 0.241 nan 8.250 nan 0.000 0.507 23 I N 1.438 122.006 120.570 -0.003 0.000 2.567 23 I HA -0.217 3.953 4.170 0.000 0.000 0.257 23 I C 1.953 178.070 176.117 -0.001 0.000 1.184 23 I CA 0.697 61.996 61.300 -0.002 0.000 1.451 23 I CB -0.026 37.973 38.000 -0.002 0.000 1.089 23 I HN -0.038 nan 8.210 nan 0.000 0.441 24 V N 0.842 120.756 119.914 0.000 0.000 2.231 24 V HA -0.235 3.885 4.120 0.000 0.000 0.240 24 V C 2.200 178.295 176.094 0.000 0.000 1.039 24 V CA 1.730 64.031 62.300 0.001 0.000 0.998 24 V CB -0.656 31.168 31.823 0.003 0.000 0.639 24 V HN 0.379 nan 8.190 nan 0.000 0.451 25 E N 0.558 120.758 120.200 -0.000 0.000 2.339 25 E HA -0.180 4.170 4.350 0.000 0.000 0.201 25 E C 1.294 177.893 176.600 -0.001 0.000 1.015 25 E CA 1.085 57.484 56.400 -0.001 0.000 0.841 25 E CB -0.223 29.476 29.700 -0.002 0.000 0.754 25 E HN 0.565 nan 8.360 nan 0.000 0.508 26 A N -0.078 122.741 122.820 -0.001 0.000 3.159 26 A HA 0.572 4.892 4.320 0.000 0.000 0.301 26 A C 0.805 178.389 177.584 -0.001 0.000 1.271 26 A CA 0.367 52.403 52.037 -0.002 0.000 0.998 26 A CB 0.272 19.270 19.000 -0.003 0.000 1.101 26 A HN 0.160 nan 8.150 nan 0.000 0.610 27 A N -0.939 121.881 122.820 -0.000 0.000 2.631 27 A HA 0.228 4.548 4.320 0.000 0.000 0.179 27 A C 1.437 179.021 177.584 0.000 0.000 1.492 27 A CA 0.113 52.151 52.037 0.000 0.000 1.077 27 A CB 0.139 19.139 19.000 0.000 0.000 1.249 27 A HN 0.349 nan 8.150 nan 0.000 0.466 28 R N -0.325 120.175 120.500 0.001 0.000 2.167 28 R HA 0.229 4.569 4.340 0.000 0.000 0.201 28 R C 1.577 177.878 176.300 0.000 0.000 1.024 28 R CA 0.636 56.736 56.100 0.001 0.000 1.053 28 R CB 0.193 30.494 30.300 0.001 0.000 0.987 28 R HN 0.271 nan 8.270 nan 0.000 0.493 29 R N 1.207 121.707 120.500 0.000 0.000 3.179 29 R HA 0.070 4.410 4.340 0.000 0.000 0.317 29 R C -0.639 175.661 176.300 -0.000 0.000 1.331 29 R CA 0.282 56.382 56.100 -0.000 0.000 1.184 29 R CB 0.312 30.612 30.300 -0.000 0.000 1.408 29 R HN 0.126 nan 8.270 nan 0.000 0.598 30 S N -2.133 113.566 115.700 -0.000 0.000 2.703 30 S HA 0.310 4.780 4.470 0.000 0.000 0.188 30 S C -0.158 174.442 174.600 -0.000 0.000 0.797 30 S CA -0.254 57.946 58.200 -0.000 0.000 0.888 30 S CB 0.302 63.502 63.200 -0.001 0.000 1.605 30 S HN 0.548 nan 8.310 nan 0.000 0.553 31 G N 1.082 109.882 108.800 0.000 0.000 2.278 31 G HA2 0.532 4.492 3.960 0.000 0.000 0.265 31 G HA3 0.532 4.492 3.960 0.000 0.000 0.265 31 G C -0.036 174.864 174.900 0.001 0.000 1.329 31 G CA -0.058 45.042 45.100 0.000 0.000 1.017 31 G HN 1.434 nan 8.290 nan 0.000 0.472 32 A N -0.667 122.154 122.820 0.001 0.000 2.292 32 A HA 0.635 4.955 4.320 0.000 0.000 0.265 32 A C 0.825 178.410 177.584 0.001 0.000 1.133 32 A CA 0.277 52.315 52.037 0.001 0.000 0.807 32 A CB -0.030 18.971 19.000 0.001 0.000 1.102 32 A HN 0.741 nan 8.150 nan 0.000 0.502 33 Q N -1.172 118.629 119.800 0.002 0.000 2.492 33 Q HA 0.420 4.760 4.340 0.000 0.000 0.238 33 Q C -0.634 175.368 176.000 0.002 0.000 1.045 33 Q CA 0.140 55.944 55.803 0.002 0.000 0.934 33 Q CB 0.911 29.650 28.738 0.002 0.000 1.276 33 Q HN 0.465 nan 8.270 nan 0.000 0.521 34 V N 0.138 120.054 119.914 0.003 0.000 2.925 34 V HA 0.279 4.399 4.120 0.000 0.000 0.311 34 V C -0.333 175.764 176.094 0.004 0.000 1.104 34 V CA -1.057 61.245 62.300 0.003 0.000 0.954 34 V CB 2.044 33.868 31.823 0.003 0.000 1.022 34 V HN 0.863 nan 8.190 nan 0.000 0.427 35 S N 2.041 117.743 115.700 0.005 0.000 2.422 35 S HA 0.497 4.967 4.470 0.000 0.000 0.283 35 S C 0.731 175.335 174.600 0.007 0.000 1.163 35 S CA 0.000 58.203 58.200 0.006 0.000 1.054 35 S CB 0.551 63.754 63.200 0.006 0.000 0.967 35 S HN 1.646 nan 8.310 nan 0.000 0.499 36 G N 3.886 112.691 108.800 0.007 0.000 3.121 36 G HA2 0.117 4.077 3.960 0.000 0.000 0.225 36 G HA3 0.117 4.077 3.960 0.000 0.000 0.225 36 G C -2.712 172.194 174.900 0.011 0.000 1.199 36 G CA -0.857 44.248 45.100 0.008 0.000 0.855 36 G HN 0.623 nan 8.290 nan 0.000 0.557 37 P HA 0.191 nan 4.420 nan 0.000 0.269 37 P C 0.220 177.532 177.300 0.019 0.000 1.263 37 P CA 0.036 63.145 63.100 0.015 0.000 0.813 37 P CB 0.219 31.928 31.700 0.016 0.000 0.868 38 I N 2.567 123.149 120.570 0.019 0.000 2.331 38 I HA 0.533 4.703 4.170 0.000 0.000 0.292 38 I C -2.418 173.716 176.117 0.028 0.000 0.998 38 I CA -3.139 58.174 61.300 0.021 0.000 1.267 38 I CB 1.774 39.784 38.000 0.016 0.000 1.386 38 I HN 0.109 nan 8.210 nan 0.000 0.476 39 P HA 0.262 nan 4.420 nan 0.000 0.284 39 P C -0.638 176.684 177.300 0.037 0.000 1.343 39 P CA -0.275 62.852 63.100 0.045 0.000 0.826 39 P CB 0.916 32.647 31.700 0.050 0.000 0.956 40 L N 3.569 124.815 121.223 0.038 0.000 2.357 40 L HA 0.649 4.989 4.340 0.000 0.000 0.273 40 L C -2.066 174.818 176.870 0.024 0.000 1.080 40 L CA -2.905 51.951 54.840 0.026 0.000 0.803 40 L CB -0.039 42.033 42.059 0.022 0.000 1.174 40 L HN 0.134 nan 8.230 nan 0.000 0.443 41 P HA -0.090 nan 4.420 nan 0.000 0.262 41 P C -0.217 177.072 177.300 -0.017 0.000 1.151 41 P CA 0.355 63.452 63.100 -0.005 0.000 0.757 41 P CB 0.111 31.805 31.700 -0.010 0.000 0.754 42 T N 4.684 119.210 114.554 -0.047 0.000 2.919 42 T HA 0.167 4.517 4.350 0.000 0.000 0.302 42 T C 0.721 175.369 174.700 -0.087 0.000 1.031 42 T CA -0.314 61.723 62.100 -0.105 0.000 1.127 42 T CB 0.345 69.092 68.868 -0.201 0.000 0.952 42 T HN 0.264 nan 8.240 nan 0.000 0.540 43 R N 2.390 122.843 120.500 -0.080 0.000 2.288 43 R HA 0.465 4.805 4.340 0.000 0.000 0.326 43 R C -0.802 175.451 176.300 -0.078 0.000 0.959 43 R CA -0.461 55.605 56.100 -0.056 0.000 0.834 43 R CB 1.238 31.528 30.300 -0.017 0.000 1.157 43 R HN 0.377 nan 8.270 nan 0.000 0.470 44 V N 3.233 123.090 119.914 -0.094 0.000 2.743 44 V HA 0.461 4.581 4.120 0.000 0.000 0.301 44 V C 0.493 176.505 176.094 -0.137 0.000 1.057 44 V CA -0.716 61.515 62.300 -0.116 0.000 1.006 44 V CB 1.742 33.495 31.823 -0.117 0.000 1.024 44 V HN 0.599 nan 8.190 nan 0.000 0.473 45 R N 2.596 122.982 120.500 -0.190 0.000 2.575 45 R HA 0.430 4.770 4.340 0.000 0.000 0.292 45 R C -0.720 175.247 176.300 -0.556 0.000 1.246 45 R CA -0.567 55.337 56.100 -0.327 0.000 0.973 45 R CB 0.960 31.112 30.300 -0.247 0.000 1.187 45 R HN 0.758 nan 8.270 nan 0.000 0.478 46 R N 3.119 123.311 120.500 -0.514 0.000 2.457 46 R HA 0.397 4.737 4.340 0.000 0.000 0.284 46 R C -0.851 175.065 176.300 -0.640 0.000 1.024 46 R CA -0.297 55.545 56.100 -0.430 0.000 1.025 46 R CB 1.099 31.290 30.300 -0.181 0.000 1.063 46 R HN 0.298 nan 8.270 nan 0.000 0.493 47 F N 0.248 120.283 119.950 0.142 0.000 2.610 47 F HA 0.239 4.766 4.527 0.000 0.000 0.355 47 F C -0.113 175.827 175.800 0.233 0.000 1.140 47 F CA -0.809 57.284 58.000 0.155 0.000 1.037 47 F CB 1.982 41.059 39.000 0.128 0.000 1.287 47 F HN 0.298 nan 8.300 nan 0.000 0.457 48 T N 3.323 118.064 114.554 0.311 0.000 2.806 48 T HA 0.558 4.908 4.350 0.000 0.000 0.290 48 T C -0.558 174.242 174.700 0.167 0.000 0.966 48 T CA -0.513 61.724 62.100 0.229 0.000 1.060 48 T CB 1.684 70.694 68.868 0.237 0.000 0.927 48 T HN 0.450 nan 8.240 nan 0.000 0.485 49 V N 4.521 124.504 119.914 0.116 0.000 3.049 49 V HA 0.556 4.676 4.120 0.000 0.000 0.309 49 V C -0.953 175.174 176.094 0.054 0.000 1.148 49 V CA -1.457 60.910 62.300 0.112 0.000 0.990 49 V CB 1.698 33.630 31.823 0.181 0.000 1.039 49 V HN 0.789 nan 8.190 nan 0.000 0.430 50 I N 3.640 124.240 120.570 0.051 0.000 2.683 50 I HA 0.283 4.453 4.170 0.000 0.000 0.286 50 I C 1.465 177.621 176.117 0.067 0.000 1.175 50 I CA 0.375 61.702 61.300 0.045 0.000 1.429 50 I CB -0.555 37.469 38.000 0.041 0.000 1.371 50 I HN 0.818 nan 8.210 nan 0.000 0.569 51 R N 4.227 124.765 120.500 0.062 0.000 2.082 51 R HA -0.025 4.315 4.340 0.000 0.000 0.228 51 R C 1.283 177.641 176.300 0.098 0.000 1.140 51 R CA 1.488 57.633 56.100 0.075 0.000 0.920 51 R CB -0.435 29.895 30.300 0.050 0.000 0.828 51 R HN 0.881 nan 8.270 nan 0.000 0.430 52 G N 0.448 109.325 108.800 0.129 0.000 2.562 52 G HA2 0.142 4.102 3.960 0.000 0.000 0.275 52 G HA3 0.142 4.102 3.960 0.000 0.000 0.275 52 G C -1.695 173.278 174.900 0.121 0.000 1.196 52 G CA -0.957 44.228 45.100 0.141 0.000 0.908 52 G HN 0.180 nan 8.290 nan 0.000 0.524 53 P HA 0.079 nan 4.420 nan 0.000 0.239 53 P C -0.320 177.118 177.300 0.230 0.000 1.184 53 P CA 0.615 63.789 63.100 0.124 0.000 0.760 53 P CB 0.188 31.939 31.700 0.086 0.000 0.884 54 F N -0.229 119.671 119.950 -0.083 0.000 3.043 54 F HA 0.396 4.923 4.527 0.000 0.000 0.357 54 F C 1.325 176.969 175.800 -0.260 0.000 1.302 54 F CA -1.343 56.558 58.000 -0.164 0.000 1.069 54 F CB 0.312 39.195 39.000 -0.196 0.000 1.539 54 F HN -0.577 nan 8.300 nan 0.000 0.505 55 K N 0.695 120.736 120.400 -0.598 0.000 2.674 55 K HA -0.171 4.149 4.320 0.000 0.000 0.195 55 K C -0.606 175.823 176.600 -0.284 0.000 1.041 55 K CA 0.831 56.814 56.287 -0.505 0.000 0.920 55 K CB -1.137 31.139 32.500 -0.373 0.000 0.772 55 K HN 0.247 nan 8.250 nan 0.000 0.503 56 H N -0.226 118.839 119.070 -0.008 0.000 2.556 56 H HA 0.125 4.681 4.556 0.000 0.000 0.240 56 H C 0.949 176.269 175.328 -0.013 0.000 1.543 56 H CA -0.481 55.568 56.048 0.001 0.000 1.287 56 H CB 1.022 30.801 29.762 0.028 0.000 1.529 56 H HN -0.139 nan 8.280 nan 0.000 0.553 57 K N 1.443 121.882 120.400 0.065 0.000 2.152 57 K HA -0.089 4.231 4.320 0.000 0.000 0.206 57 K C -0.052 176.567 176.600 0.032 0.000 1.048 57 K CA 0.902 57.205 56.287 0.027 0.000 0.933 57 K CB 0.205 32.706 32.500 0.001 0.000 0.721 57 K HN 0.611 nan 8.250 nan 0.000 0.447 58 D N -0.884 119.541 120.400 0.042 0.000 2.376 58 D HA 0.065 4.705 4.640 0.000 0.000 0.281 58 D C -0.271 176.035 176.300 0.010 0.000 1.215 58 D CA -0.208 53.803 54.000 0.018 0.000 1.062 58 D CB 0.114 40.922 40.800 0.012 0.000 1.124 58 D HN -0.211 nan 8.370 nan 0.000 0.550 59 S N -0.157 115.535 115.700 -0.013 0.000 4.130 59 S HA -0.193 4.277 4.470 0.000 0.000 0.224 59 S C -0.240 174.341 174.600 -0.030 0.000 0.681 59 S CA 0.534 58.716 58.200 -0.030 0.000 1.328 59 S CB -0.732 62.445 63.200 -0.037 0.000 1.885 59 S HN 0.246 nan 8.310 nan 0.000 0.366 60 R N 1.671 122.125 120.500 -0.077 0.000 3.112 60 R HA 0.746 5.086 4.340 0.000 0.000 0.227 60 R C -0.299 175.882 176.300 -0.199 0.000 1.519 60 R CA -1.031 55.006 56.100 -0.104 0.000 1.051 60 R CB 0.921 31.145 30.300 -0.127 0.000 1.652 60 R HN 0.526 nan 8.270 nan 0.000 0.517 61 E N 0.932 120.982 120.200 -0.250 0.000 2.291 61 E HA 0.207 4.557 4.350 0.000 0.000 0.276 61 E C -1.407 174.930 176.600 -0.438 0.000 0.896 61 E CA -0.513 55.672 56.400 -0.359 0.000 0.774 61 E CB 1.173 30.723 29.700 -0.250 0.000 1.227 61 E HN 0.520 nan 8.360 nan 0.000 0.413 62 H N 3.692 122.609 119.070 -0.255 0.000 2.487 62 H HA 0.353 4.909 4.556 0.000 0.000 0.333 62 H C -0.624 174.507 175.328 -0.328 0.000 1.114 62 H CA 0.007 55.963 56.048 -0.154 0.000 1.310 62 H CB 0.587 30.298 29.762 -0.086 0.000 1.462 62 H HN 0.322 nan 8.280 nan 0.000 0.516 63 F N 0.661 120.743 119.950 0.219 0.000 2.577 63 F HA 0.273 4.800 4.527 0.000 0.000 0.318 63 F C 0.265 176.165 175.800 0.166 0.000 1.065 63 F CA -0.877 57.234 58.000 0.185 0.000 0.929 63 F CB 2.144 41.270 39.000 0.210 0.000 1.237 63 F HN 0.534 nan 8.300 nan 0.000 0.468 64 E N 1.267 121.635 120.200 0.279 0.000 2.343 64 E HA 0.657 5.007 4.350 0.000 0.000 0.270 64 E C -1.953 174.693 176.600 0.077 0.000 0.895 64 E CA -1.158 55.299 56.400 0.094 0.000 0.767 64 E CB 2.874 32.573 29.700 -0.001 0.000 1.248 64 E HN 0.467 nan 8.360 nan 0.000 0.440 65 L N 2.031 123.239 121.223 -0.024 0.000 2.433 65 L HA 0.379 4.719 4.340 0.000 0.000 0.256 65 L C -0.943 175.811 176.870 -0.193 0.000 1.063 65 L CA -0.411 54.350 54.840 -0.132 0.000 0.922 65 L CB 0.632 42.657 42.059 -0.056 0.000 1.238 65 L HN 0.513 nan 8.230 nan 0.000 0.466 66 R N 1.764 122.166 120.500 -0.163 0.000 2.296 66 R HA 0.329 4.669 4.340 0.000 0.000 0.323 66 R C 0.063 176.324 176.300 -0.065 0.000 1.067 66 R CA 0.058 56.073 56.100 -0.142 0.000 0.946 66 R CB 0.531 30.761 30.300 -0.116 0.000 0.991 66 R HN 0.562 nan 8.270 nan 0.000 0.448 67 T N 3.593 118.141 114.554 -0.010 0.000 2.788 67 T HA 0.241 4.591 4.350 0.000 0.000 0.296 67 T C -0.465 174.273 174.700 0.062 0.000 1.009 67 T CA -0.914 61.348 62.100 0.269 0.000 0.949 67 T CB 0.228 69.325 68.868 0.380 0.000 0.946 67 T HN 0.547 nan 8.240 nan 0.000 0.453 68 H N 3.537 122.719 119.070 0.185 0.000 2.607 68 H HA 0.547 5.103 4.556 0.000 0.000 0.367 68 H C 0.370 175.747 175.328 0.081 0.000 1.181 68 H CA -0.406 55.709 56.048 0.113 0.000 1.402 68 H CB 0.537 30.374 29.762 0.125 0.000 1.474 68 H HN 0.521 nan 8.280 nan 0.000 0.596 69 N N 1.694 120.499 118.700 0.174 0.000 2.371 69 N HA 0.301 5.041 4.740 0.000 0.000 0.291 69 N C -0.938 174.623 175.510 0.086 0.000 1.053 69 N CA -0.786 52.325 53.050 0.102 0.000 0.870 69 N CB 2.357 40.881 38.487 0.062 0.000 1.503 69 N HN 0.315 nan 8.380 nan 0.000 0.485 70 R N 1.290 121.830 120.500 0.066 0.000 2.561 70 R HA 0.487 4.827 4.340 0.000 0.000 0.297 70 R C -0.941 175.379 176.300 0.033 0.000 0.969 70 R CA -0.869 55.261 56.100 0.050 0.000 0.879 70 R CB 1.871 32.199 30.300 0.046 0.000 1.178 70 R HN 0.474 nan 8.270 nan 0.000 0.445 71 L N 3.149 124.388 121.223 0.027 0.000 2.333 71 L HA 0.532 4.872 4.340 0.000 0.000 0.280 71 L C -1.100 175.779 176.870 0.016 0.000 1.004 71 L CA -0.656 54.195 54.840 0.019 0.000 0.820 71 L CB 1.957 44.026 42.059 0.018 0.000 1.247 71 L HN 0.324 nan 8.230 nan 0.000 0.416 72 V N 3.623 123.544 119.914 0.012 0.000 2.540 72 V HA 0.572 4.692 4.120 0.000 0.000 0.302 72 V C -1.051 175.047 176.094 0.007 0.000 1.035 72 V CA -0.633 61.673 62.300 0.010 0.000 0.873 72 V CB 1.923 33.750 31.823 0.008 0.000 0.992 72 V HN 0.657 nan 8.190 nan 0.000 0.428 73 D N 3.348 123.752 120.400 0.007 0.000 2.502 73 D HA 0.604 5.244 4.640 0.000 0.000 0.249 73 D C -0.517 175.786 176.300 0.004 0.000 1.092 73 D CA -0.193 53.810 54.000 0.005 0.000 0.839 73 D CB 1.829 42.632 40.800 0.006 0.000 1.264 73 D HN 0.634 nan 8.370 nan 0.000 0.511 74 I N 1.378 121.950 120.570 0.003 0.000 2.339 74 I HA 0.412 4.582 4.170 0.000 0.000 0.290 74 I C 1.305 177.423 176.117 0.002 0.000 0.994 74 I CA -0.814 60.488 61.300 0.003 0.000 1.191 74 I CB 1.450 39.451 38.000 0.002 0.000 1.343 74 I HN 0.390 nan 8.210 nan 0.000 0.458 75 I N 3.327 123.898 120.570 0.002 0.000 2.130 75 I HA 0.025 4.195 4.170 0.000 0.000 0.234 75 I C 0.261 176.379 176.117 0.002 0.000 1.067 75 I CA 0.964 62.266 61.300 0.002 0.000 1.339 75 I CB -0.442 37.560 38.000 0.002 0.000 1.073 75 I HN 0.581 nan 8.210 nan 0.000 0.405 76 N N 3.017 121.718 118.700 0.001 0.000 2.485 76 N HA 0.367 5.107 4.740 0.000 0.000 0.243 76 N C -2.589 172.922 175.510 0.001 0.000 0.987 76 N CA -1.328 51.723 53.050 0.001 0.000 0.940 76 N CB 0.901 39.388 38.487 0.001 0.000 1.122 76 N HN 0.339 nan 8.380 nan 0.000 0.509 77 P HA 0.213 nan 4.420 nan 0.000 0.294 77 P C -1.120 176.180 177.300 0.000 0.000 1.389 77 P CA -0.583 62.517 63.100 0.001 0.000 0.875 77 P CB 0.791 32.492 31.700 0.001 0.000 1.018 78 N N 3.714 122.414 118.700 0.000 0.000 2.476 78 N HA 0.255 4.995 4.740 0.000 0.000 0.287 78 N C 0.809 176.319 175.510 -0.000 0.000 1.262 78 N CA -0.681 52.369 53.050 0.000 0.000 0.980 78 N CB 0.716 39.203 38.487 0.000 0.000 1.163 78 N HN 0.188 nan 8.380 nan 0.000 0.592 79 R N 0.086 120.585 120.500 -0.000 0.000 2.335 79 R HA 0.070 4.410 4.340 0.000 0.000 0.223 79 R C 1.373 177.672 176.300 -0.001 0.000 0.940 79 R CA 0.106 56.206 56.100 -0.000 0.000 1.086 79 R CB -0.525 29.774 30.300 -0.000 0.000 1.073 79 R HN 0.676 nan 8.270 nan 0.000 0.504 80 K N 0.831 121.231 120.400 -0.001 0.000 2.067 80 K HA -0.090 4.230 4.320 0.000 0.000 0.203 80 K C 1.596 178.195 176.600 -0.001 0.000 1.048 80 K CA 1.661 57.948 56.287 -0.001 0.000 0.954 80 K CB 0.155 32.655 32.500 -0.001 0.000 0.737 80 K HN 0.149 nan 8.250 nan 0.000 0.444 81 T N 0.805 115.358 114.554 -0.001 0.000 2.643 81 T HA -0.147 4.203 4.350 0.000 0.000 0.264 81 T C 1.967 176.666 174.700 -0.001 0.000 1.045 81 T CA 1.241 63.340 62.100 -0.001 0.000 1.155 81 T CB -0.469 68.398 68.868 -0.000 0.000 0.863 81 T HN 0.066 nan 8.240 nan 0.000 0.420 82 I N 2.214 122.783 120.570 -0.001 0.000 2.300 82 I HA -0.131 4.039 4.170 0.000 0.000 0.252 82 I C 2.463 178.578 176.117 -0.002 0.000 1.119 82 I CA 1.090 62.390 61.300 -0.001 0.000 1.384 82 I CB -1.486 36.513 38.000 -0.001 0.000 1.062 82 I HN 0.487 nan 8.210 nan 0.000 0.426 83 E N 1.097 121.296 120.200 -0.002 0.000 1.983 83 E HA -0.197 4.153 4.350 0.000 0.000 0.202 83 E C 1.937 178.535 176.600 -0.002 0.000 0.944 83 E CA 0.842 57.240 56.400 -0.002 0.000 0.903 83 E CB -0.195 29.504 29.700 -0.002 0.000 0.843 83 E HN 0.411 nan 8.360 nan 0.000 0.542 84 Q N -0.105 119.693 119.800 -0.002 0.000 2.318 84 Q HA -0.259 4.081 4.340 0.000 0.000 0.216 84 Q C 2.297 178.295 176.000 -0.003 0.000 1.004 84 Q CA 1.796 57.597 55.803 -0.003 0.000 0.932 84 Q CB -0.265 28.471 28.738 -0.002 0.000 0.946 84 Q HN 0.414 nan 8.270 nan 0.000 0.419 85 L N -0.916 120.305 121.223 -0.003 0.000 2.051 85 L HA -0.070 4.270 4.340 0.000 0.000 0.202 85 L C 2.153 179.020 176.870 -0.004 0.000 1.097 85 L CA 0.467 55.305 54.840 -0.003 0.000 0.762 85 L CB -0.342 41.715 42.059 -0.003 0.000 0.913 85 L HN 0.233 nan 8.230 nan 0.000 0.447 86 M N 0.399 119.996 119.600 -0.004 0.000 2.838 86 M HA -0.124 4.356 4.480 0.000 0.000 0.228 86 M C 1.111 177.409 176.300 -0.004 0.000 1.023 86 M CA 1.331 56.629 55.300 -0.004 0.000 1.072 86 M CB -0.624 31.974 32.600 -0.003 0.000 1.566 86 M HN 0.578 nan 8.290 nan 0.000 0.556 87 T N -4.414 110.137 114.554 -0.005 0.000 3.536 87 T HA 0.144 4.494 4.350 0.000 0.000 0.242 87 T C 0.181 174.877 174.700 -0.006 0.000 0.980 87 T CA -0.455 61.642 62.100 -0.005 0.000 1.132 87 T CB -0.481 68.385 68.868 -0.004 0.000 1.185 87 T HN 0.095 nan 8.240 nan 0.000 0.374 88 L N 4.299 125.519 121.223 -0.005 0.000 2.583 88 L HA 0.310 4.650 4.340 0.000 0.000 0.280 88 L C -0.929 175.937 176.870 -0.007 0.000 1.261 88 L CA 0.048 54.885 54.840 -0.006 0.000 1.164 88 L CB -1.332 40.723 42.059 -0.005 0.000 1.402 88 L HN 0.341 nan 8.230 nan 0.000 0.443 89 D N 3.606 124.001 120.400 -0.008 0.000 2.588 89 D HA 0.475 5.115 4.640 0.000 0.000 0.268 89 D C -0.342 175.951 176.300 -0.011 0.000 1.176 89 D CA -0.479 53.515 54.000 -0.010 0.000 1.080 89 D CB 1.852 42.645 40.800 -0.011 0.000 1.186 89 D HN 0.311 nan 8.370 nan 0.000 0.619 90 L N 0.171 121.385 121.223 -0.014 0.000 2.805 90 L HA 0.094 4.434 4.340 0.000 0.000 0.332 90 L C -2.607 174.251 176.870 -0.019 0.000 1.276 90 L CA -0.480 54.351 54.840 -0.015 0.000 0.727 90 L CB 0.587 42.637 42.059 -0.014 0.000 1.088 90 L HN 0.122 nan 8.230 nan 0.000 0.542 91 P HA 0.109 nan 4.420 nan 0.000 0.230 91 P C 1.032 178.314 177.300 -0.030 0.000 1.791 91 P CA 0.097 63.181 63.100 -0.028 0.000 1.020 91 P CB 0.435 32.118 31.700 -0.029 0.000 1.977 92 T N 0.711 115.250 114.554 -0.026 0.000 2.822 92 T HA -0.079 4.271 4.350 0.000 0.000 0.270 92 T C 1.323 176.006 174.700 -0.028 0.000 1.064 92 T CA 2.113 64.200 62.100 -0.023 0.000 1.131 92 T CB -0.259 68.598 68.868 -0.018 0.000 0.858 92 T HN 0.429 nan 8.240 nan 0.000 0.483 93 G N -0.051 108.725 108.800 -0.041 0.000 4.956 93 G HA2 0.455 4.415 3.960 0.000 0.000 0.263 93 G HA3 0.455 4.415 3.960 0.000 0.000 0.263 93 G C -0.452 174.387 174.900 -0.103 0.000 0.958 93 G CA -0.225 44.839 45.100 -0.061 0.000 0.749 93 G HN 0.409 nan 8.290 nan 0.000 0.356 94 V N 0.258 120.123 119.914 -0.081 0.000 2.881 94 V HA 0.724 4.844 4.120 0.000 0.000 0.316 94 V C -0.464 175.584 176.094 -0.077 0.000 1.070 94 V CA -0.844 61.406 62.300 -0.083 0.000 0.976 94 V CB 2.178 33.971 31.823 -0.051 0.000 1.038 94 V HN 0.325 nan 8.190 nan 0.000 0.446 95 E N 2.747 122.903 120.200 -0.072 0.000 2.275 95 E HA 0.528 4.878 4.350 0.000 0.000 0.270 95 E C -1.379 175.201 176.600 -0.032 0.000 0.882 95 E CA -0.666 55.702 56.400 -0.055 0.000 0.758 95 E CB 1.896 31.555 29.700 -0.068 0.000 1.195 95 E HN 0.647 nan 8.360 nan 0.000 0.419 96 I N 0.490 121.046 120.570 -0.023 0.000 2.947 96 I HA 0.652 4.822 4.170 0.000 0.000 0.314 96 I C -0.742 175.370 176.117 -0.008 0.000 1.028 96 I CA -0.802 60.490 61.300 -0.013 0.000 1.077 96 I CB 1.636 39.629 38.000 -0.011 0.000 1.274 96 I HN 0.510 nan 8.210 nan 0.000 0.485 97 E N 2.778 122.976 120.200 -0.003 0.000 2.502 97 E HA 0.413 4.763 4.350 0.000 0.000 0.261 97 E C -1.167 175.433 176.600 0.000 0.000 0.974 97 E CA -0.567 55.833 56.400 -0.001 0.000 0.795 97 E CB 1.357 31.058 29.700 0.002 0.000 1.385 97 E HN 0.520 nan 8.360 nan 0.000 0.400 98 I N 2.916 123.486 120.570 -0.001 0.000 2.471 98 I HA 0.089 4.259 4.170 0.000 0.000 0.286 98 I C 0.190 176.307 176.117 0.001 0.000 1.079 98 I CA 0.249 61.549 61.300 0.000 0.000 1.398 98 I CB 0.264 38.263 38.000 -0.001 0.000 1.403 98 I HN -0.008 nan 8.210 nan 0.000 0.530 99 K N 4.852 125.253 120.400 0.002 0.000 2.471 99 K HA 0.522 4.842 4.320 0.000 0.000 0.252 99 K C -0.497 176.104 176.600 0.002 0.000 0.938 99 K CA -0.564 55.725 56.287 0.002 0.000 0.796 99 K CB 1.978 34.480 32.500 0.003 0.000 1.161 99 K HN 0.519 nan 8.250 nan 0.000 0.425 100 T N 0.000 114.555 114.554 0.002 0.000 3.816 100 T HA 0.000 4.350 4.350 0.000 0.000 0.228 100 T CA 0.000 62.101 62.100 0.002 0.000 1.349 100 T CB 0.000 68.869 68.868 0.001 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658