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 2p04_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAPPHLTLSP ELLAKAFPFH FAFSRNREIV QTGEVLERIS PEPLVGKLIE DATA SEQUENCE QHFQINRPKI LIDFDAISKQ PRALFILEFL HNGMQLKGQM MYQPEEEVIF DATA SEQUENCE FLGSPWI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 A N 4.361 127.174 122.820 -0.012 0.000 2.842 2 A HA 0.751 5.072 4.320 0.001 0.000 0.339 2 A C -2.299 175.286 177.584 0.001 0.000 1.177 2 A CA -0.908 51.119 52.037 -0.017 0.000 0.797 2 A CB -0.221 18.770 19.000 -0.015 0.000 1.094 2 A HN 0.472 nan 8.150 nan 0.000 0.474 3 P HA 0.445 nan 4.420 nan 0.000 0.274 3 P C -2.700 174.642 177.300 0.070 0.000 1.237 3 P CA -0.997 62.117 63.100 0.024 0.000 0.793 3 P CB 0.120 31.830 31.700 0.017 0.000 0.977 4 P HA 0.091 nan 4.420 nan 0.000 0.271 4 P C 0.158 177.534 177.300 0.126 0.000 1.218 4 P CA 0.273 63.425 63.100 0.088 0.000 0.780 4 P CB 0.347 32.051 31.700 0.007 0.000 0.901 5 H N 0.688 119.739 119.070 -0.031 0.000 3.398 5 H HA 0.363 4.919 4.556 0.001 0.000 0.260 5 H C -0.493 174.815 175.328 -0.033 0.000 1.189 5 H CA -0.194 55.836 56.048 -0.030 0.000 1.145 5 H CB -0.044 29.704 29.762 -0.024 0.000 1.599 5 H HN 0.186 nan 8.280 nan 0.000 0.615 6 L N 1.167 122.137 121.223 -0.422 0.000 2.346 6 L HA 0.606 4.947 4.340 0.001 0.000 0.274 6 L C -0.094 176.662 176.870 -0.191 0.000 1.007 6 L CA -0.573 54.067 54.840 -0.332 0.000 0.818 6 L CB 2.486 44.305 42.059 -0.400 0.000 1.284 6 L HN 0.077 nan 8.230 nan 0.000 0.424 7 T N 1.194 115.659 114.554 -0.147 0.000 2.787 7 T HA 0.582 4.932 4.350 0.001 0.000 0.297 7 T C -1.218 173.416 174.700 -0.111 0.000 1.221 7 T CA -0.533 61.488 62.100 -0.132 0.000 1.006 7 T CB 1.195 69.979 68.868 -0.141 0.000 1.328 7 T HN 0.167 nan 8.240 nan 0.000 0.509 8 L N 3.185 124.340 121.223 -0.113 0.000 2.416 8 L HA 0.372 4.713 4.340 0.001 0.000 0.272 8 L C 1.076 177.896 176.870 -0.084 0.000 1.161 8 L CA 0.262 55.050 54.840 -0.086 0.000 0.845 8 L CB 0.677 42.691 42.059 -0.076 0.000 1.119 8 L HN 0.802 nan 8.230 nan 0.000 0.464 9 S N 3.309 118.977 115.700 -0.054 0.000 2.579 9 S HA 0.227 4.698 4.470 0.001 0.000 0.275 9 S C -1.718 172.864 174.600 -0.030 0.000 1.345 9 S CA -0.855 57.322 58.200 -0.038 0.000 1.031 9 S CB 0.451 63.639 63.200 -0.021 0.000 0.892 9 S HN 0.537 nan 8.310 nan 0.000 0.529 10 P HA -0.170 nan 4.420 nan 0.000 0.217 10 P C 1.431 178.755 177.300 0.040 0.000 1.151 10 P CA 1.582 64.694 63.100 0.019 0.000 0.849 10 P CB 0.057 31.785 31.700 0.047 0.000 0.787 11 E N -0.763 119.455 120.200 0.031 0.000 2.047 11 E HA -0.190 4.160 4.350 0.001 0.000 0.191 11 E C 1.856 178.476 176.600 0.033 0.000 0.987 11 E CA 0.803 57.225 56.400 0.037 0.000 0.799 11 E CB -0.561 29.152 29.700 0.023 0.000 0.752 11 E HN 0.024 nan 8.360 nan 0.000 0.449 12 L N 0.768 121.999 121.223 0.014 0.000 2.093 12 L HA -0.096 4.245 4.340 0.001 0.000 0.208 12 L C 2.272 179.159 176.870 0.029 0.000 1.085 12 L CA 1.155 56.001 54.840 0.010 0.000 0.755 12 L CB -0.506 41.549 42.059 -0.007 0.000 0.904 12 L HN 0.275 nan 8.230 nan 0.000 0.435 13 L N -0.136 121.093 121.223 0.010 0.000 2.042 13 L HA -0.152 4.188 4.340 0.001 0.000 0.210 13 L C 2.452 179.375 176.870 0.089 0.000 1.076 13 L CA 2.081 56.920 54.840 -0.002 0.000 0.749 13 L CB -0.879 41.068 42.059 -0.186 0.000 0.893 13 L HN 0.288 nan 8.230 nan 0.000 0.432 14 A N -1.206 121.703 122.820 0.148 0.000 2.015 14 A HA -0.119 4.202 4.320 0.001 0.000 0.219 14 A C 2.176 179.852 177.584 0.153 0.000 1.163 14 A CA 1.305 53.502 52.037 0.265 0.000 0.646 14 A CB -0.364 18.765 19.000 0.214 0.000 0.806 14 A HN 0.392 nan 8.150 nan 0.000 0.448 15 K N -0.306 120.144 120.400 0.084 0.000 2.098 15 K HA 0.171 4.492 4.320 0.001 0.000 0.203 15 K C 2.213 178.810 176.600 -0.006 0.000 1.051 15 K CA 1.165 57.470 56.287 0.030 0.000 0.957 15 K CB -0.697 31.808 32.500 0.009 0.000 0.738 15 K HN 0.380 nan 8.250 nan 0.000 0.447 16 A N 0.646 123.456 122.820 -0.016 0.000 1.929 16 A HA -0.002 4.319 4.320 0.001 0.000 0.216 16 A C 0.589 177.916 177.584 -0.428 0.000 1.176 16 A CA 0.881 52.801 52.037 -0.195 0.000 0.628 16 A CB -0.222 18.706 19.000 -0.121 0.000 0.816 16 A HN 0.192 nan 8.150 nan 0.000 0.444 17 F N -0.266 119.715 119.950 0.052 0.000 2.449 17 F HA 0.319 4.847 4.527 0.001 0.000 0.344 17 F C -1.765 174.170 175.800 0.225 0.000 1.180 17 F CA -1.923 56.154 58.000 0.129 0.000 1.209 17 F CB 1.556 40.590 39.000 0.058 0.000 1.440 17 F HN 0.084 nan 8.300 nan 0.000 0.526 18 P HA -0.085 nan 4.420 nan 0.000 0.234 18 P C 0.588 177.719 177.300 -0.281 0.000 1.167 18 P CA 1.203 64.273 63.100 -0.049 0.000 0.763 18 P CB -0.058 31.535 31.700 -0.179 0.000 0.835 19 F N -1.031 119.040 119.950 0.200 0.000 2.654 19 F HA 0.138 4.666 4.527 0.001 0.000 0.303 19 F C 1.654 177.628 175.800 0.289 0.000 1.099 19 F CA -0.802 57.318 58.000 0.200 0.000 1.270 19 F CB -0.445 38.680 39.000 0.208 0.000 1.024 19 F HN -0.012 nan 8.300 nan 0.000 0.548 20 H N 0.617 119.895 119.070 0.345 0.000 2.690 20 H HA 0.320 4.876 4.556 0.001 0.000 0.365 20 H C -0.720 174.816 175.328 0.347 0.000 1.142 20 H CA -0.166 56.034 56.048 0.254 0.000 1.417 20 H CB 0.913 30.752 29.762 0.127 0.000 1.446 20 H HN 0.168 nan 8.280 nan 0.000 0.599 21 F N -0.135 119.929 119.950 0.190 0.000 2.626 21 F HA 0.784 5.312 4.527 0.001 0.000 0.311 21 F C -1.628 174.296 175.800 0.208 0.000 1.088 21 F CA -1.098 56.939 58.000 0.061 0.000 0.949 21 F CB 1.299 40.297 39.000 -0.003 0.000 1.322 21 F HN 0.776 nan 8.300 nan 0.000 0.461 22 A N 2.049 125.015 122.820 0.244 0.000 2.365 22 A HA 0.901 5.222 4.320 0.001 0.000 0.318 22 A C -1.575 176.124 177.584 0.192 0.000 1.091 22 A CA -0.708 51.262 52.037 -0.111 0.000 0.763 22 A CB 1.017 19.669 19.000 -0.579 0.000 1.248 22 A HN 1.136 nan 8.150 nan 0.000 0.442 23 F N 0.087 120.040 119.950 0.006 0.000 2.626 23 F HA 0.799 5.327 4.527 0.001 0.000 0.311 23 F C 0.175 176.073 175.800 0.162 0.000 1.088 23 F CA -0.662 57.406 58.000 0.113 0.000 0.949 23 F CB 1.260 40.384 39.000 0.206 0.000 1.322 23 F HN 0.563 nan 8.300 nan 0.000 0.461 24 S N 0.807 116.673 115.700 0.276 0.000 2.738 24 S HA 0.497 4.967 4.470 0.001 0.000 0.284 24 S C 0.859 175.497 174.600 0.064 0.000 1.146 24 S CA -1.013 57.262 58.200 0.124 0.000 0.997 24 S CB 1.481 64.690 63.200 0.016 0.000 1.081 24 S HN 0.802 nan 8.310 nan 0.000 0.553 25 R N 1.566 121.768 120.500 -0.496 0.000 2.133 25 R HA -0.146 4.194 4.340 0.001 0.000 0.247 25 R C 1.379 177.544 176.300 -0.225 0.000 1.151 25 R CA 1.728 57.306 56.100 -0.870 0.000 0.971 25 R CB -0.845 29.014 30.300 -0.735 0.000 0.866 25 R HN 0.847 nan 8.270 nan 0.000 0.447 26 N N 0.972 119.624 118.700 -0.080 0.000 2.515 26 N HA -0.105 4.635 4.740 0.001 0.000 0.191 26 N C -0.034 175.525 175.510 0.081 0.000 1.182 26 N CA 0.368 53.421 53.050 0.004 0.000 0.879 26 N CB -0.105 38.382 38.487 -0.000 0.000 0.984 26 N HN 0.162 nan 8.380 nan 0.000 0.453 27 R N -1.326 119.283 120.500 0.182 0.000 3.989 27 R HA -0.185 4.156 4.340 0.001 0.000 0.377 27 R C -0.548 175.855 176.300 0.171 0.000 1.158 27 R CA 1.111 57.342 56.100 0.218 0.000 1.035 27 R CB -2.043 28.325 30.300 0.113 0.000 1.557 27 R HN 0.596 nan 8.270 nan 0.000 0.551 28 E N 1.590 121.894 120.200 0.172 0.000 2.289 28 E HA 0.222 4.573 4.350 0.001 0.000 0.278 28 E C -0.193 176.521 176.600 0.190 0.000 1.032 28 E CA -0.390 56.091 56.400 0.135 0.000 0.854 28 E CB 0.637 30.389 29.700 0.086 0.000 1.046 28 E HN 0.158 nan 8.360 nan 0.000 0.409 29 I N 5.003 125.660 120.570 0.145 0.000 2.471 29 I HA -0.043 4.127 4.170 0.001 0.000 0.286 29 I C 1.182 177.365 176.117 0.110 0.000 1.079 29 I CA -0.082 61.315 61.300 0.162 0.000 1.398 29 I CB 1.002 39.044 38.000 0.070 0.000 1.403 29 I HN 0.516 nan 8.210 nan 0.000 0.530 30 V N 1.754 121.737 119.914 0.115 0.000 3.612 30 V HA 0.320 4.441 4.120 0.001 0.000 0.268 30 V C 0.193 176.321 176.094 0.057 0.000 1.365 30 V CA 0.077 62.414 62.300 0.062 0.000 1.044 30 V CB -0.001 31.841 31.823 0.031 0.000 0.820 30 V HN 0.853 nan 8.190 nan 0.000 0.444 31 Q N 0.809 120.658 119.800 0.082 0.000 2.426 31 Q HA 0.601 4.941 4.340 0.001 0.000 0.278 31 Q C -1.256 174.777 176.000 0.056 0.000 1.007 31 Q CA 0.118 55.972 55.803 0.085 0.000 0.850 31 Q CB 2.669 31.494 28.738 0.146 0.000 1.427 31 Q HN 0.611 nan 8.270 nan 0.000 0.391 32 T N -0.972 113.556 114.554 -0.043 0.000 2.896 32 T HA 0.781 5.132 4.350 0.001 0.000 0.297 32 T C 0.200 174.695 174.700 -0.342 0.000 1.108 32 T CA -0.331 61.650 62.100 -0.197 0.000 1.004 32 T CB 1.444 70.272 68.868 -0.066 0.000 1.159 32 T HN 0.660 nan 8.240 nan 0.000 0.499 33 G N 0.174 108.677 108.800 -0.495 0.000 2.606 33 G HA2 0.359 4.320 3.960 0.001 0.000 0.252 33 G HA3 0.359 4.320 3.960 0.001 0.000 0.252 33 G C 0.816 175.644 174.900 -0.120 0.000 1.206 33 G CA -0.183 44.822 45.100 -0.158 0.000 0.861 33 G HN 0.996 nan 8.290 nan 0.000 0.561 34 E N -0.080 120.077 120.200 -0.072 0.000 2.085 34 E HA -0.194 4.157 4.350 0.001 0.000 0.194 34 E C 2.197 178.703 176.600 -0.156 0.000 0.994 34 E CA 1.338 57.687 56.400 -0.086 0.000 0.801 34 E CB -0.335 29.336 29.700 -0.048 0.000 0.743 34 E HN 0.201 nan 8.360 nan 0.000 0.453 35 V N 1.301 121.041 119.914 -0.292 0.000 2.283 35 V HA -0.221 3.900 4.120 0.001 0.000 0.243 35 V C 2.418 178.296 176.094 -0.359 0.000 1.039 35 V CA 1.504 63.571 62.300 -0.388 0.000 1.016 35 V CB -0.590 30.814 31.823 -0.699 0.000 0.650 35 V HN 0.192 nan 8.190 nan 0.000 0.449 36 L N 1.336 122.278 121.223 -0.470 0.000 2.021 36 L HA -0.273 4.068 4.340 0.001 0.000 0.215 36 L C 2.634 179.433 176.870 -0.119 0.000 1.074 36 L CA 2.719 57.414 54.840 -0.242 0.000 0.760 36 L CB -0.764 41.213 42.059 -0.137 0.000 0.889 36 L HN 0.680 nan 8.230 nan 0.000 0.433 37 E N -1.065 119.077 120.200 -0.097 0.000 2.152 37 E HA -0.274 4.076 4.350 0.001 0.000 0.192 37 E C 2.306 178.892 176.600 -0.024 0.000 0.983 37 E CA 1.000 57.372 56.400 -0.047 0.000 0.818 37 E CB -0.598 29.075 29.700 -0.045 0.000 0.758 37 E HN 0.547 nan 8.360 nan 0.000 0.467 38 R N 1.684 122.162 120.500 -0.037 0.000 2.091 38 R HA -0.138 4.203 4.340 0.001 0.000 0.238 38 R C 2.524 178.841 176.300 0.029 0.000 1.136 38 R CA 1.971 58.065 56.100 -0.011 0.000 0.959 38 R CB -0.475 29.811 30.300 -0.024 0.000 0.856 38 R HN 0.535 nan 8.270 nan 0.000 0.437 39 I N -1.780 118.828 120.570 0.063 0.000 3.419 39 I HA 0.131 4.302 4.170 0.001 0.000 0.286 39 I C 0.686 176.922 176.117 0.197 0.000 1.268 39 I CA -0.117 61.278 61.300 0.158 0.000 1.414 39 I CB 0.108 38.253 38.000 0.242 0.000 1.074 39 I HN -0.057 nan 8.210 nan 0.000 0.457 40 S N 2.192 117.994 115.700 0.170 0.000 2.531 40 S HA 0.257 4.727 4.470 0.001 0.000 0.279 40 S C -1.164 173.386 174.600 -0.083 0.000 1.305 40 S CA -1.024 57.246 58.200 0.116 0.000 1.058 40 S CB 0.814 64.116 63.200 0.171 0.000 0.899 40 S HN 0.101 nan 8.310 nan 0.000 0.493 41 P HA -0.018 nan 4.420 nan 0.000 0.216 41 P C -0.000 177.238 177.300 -0.103 0.000 1.153 41 P CA 0.800 63.777 63.100 -0.205 0.000 0.848 41 P CB 0.127 31.642 31.700 -0.308 0.000 0.787 42 E N 0.253 120.402 120.200 -0.084 0.000 2.242 42 E HA 0.226 4.577 4.350 0.001 0.000 0.275 42 E C -2.261 174.308 176.600 -0.050 0.000 1.002 42 E CA -3.047 53.333 56.400 -0.033 0.000 0.841 42 E CB 0.718 30.438 29.700 0.034 0.000 1.109 42 E HN -0.056 nan 8.360 nan 0.000 0.394 43 P HA -0.086 nan 4.420 nan 0.000 0.264 43 P C 0.056 177.284 177.300 -0.120 0.000 1.183 43 P CA 0.641 63.706 63.100 -0.058 0.000 0.763 43 P CB 0.608 32.288 31.700 -0.033 0.000 0.807 44 L N 2.391 123.529 121.223 -0.141 0.000 2.298 44 L HA 0.050 4.390 4.340 0.001 0.000 0.209 44 L C 0.943 177.734 176.870 -0.132 0.000 1.084 44 L CA 0.228 54.922 54.840 -0.243 0.000 0.816 44 L CB -0.166 41.782 42.059 -0.184 0.000 0.967 44 L HN 0.103 nan 8.230 nan 0.000 0.460 45 V N 1.538 121.417 119.914 -0.059 0.000 2.493 45 V HA 0.223 4.344 4.120 0.001 0.000 0.292 45 V C 1.252 177.341 176.094 -0.008 0.000 1.016 45 V CA 1.214 63.506 62.300 -0.014 0.000 1.097 45 V CB 0.166 31.989 31.823 0.000 0.000 0.947 45 V HN 0.643 nan 8.190 nan 0.000 0.479 46 G N 4.221 113.028 108.800 0.012 0.000 2.194 46 G HA2 -0.190 3.771 3.960 0.001 0.000 0.236 46 G HA3 -0.190 3.771 3.960 0.001 0.000 0.236 46 G C 0.103 175.021 174.900 0.030 0.000 0.987 46 G CA -0.013 45.099 45.100 0.021 0.000 0.635 46 G HN 0.602 nan 8.290 nan 0.000 0.520 47 K N 0.009 120.423 120.400 0.024 0.000 2.106 47 K HA 0.805 5.125 4.320 0.001 0.000 0.246 47 K C 0.566 177.220 176.600 0.090 0.000 0.987 47 K CA -0.645 55.682 56.287 0.068 0.000 0.904 47 K CB 0.858 33.399 32.500 0.069 0.000 1.071 47 K HN 0.185 nan 8.250 nan 0.000 0.453 48 L N 3.621 124.915 121.223 0.117 0.000 2.326 48 L HA 0.240 4.581 4.340 0.001 0.000 0.278 48 L C 1.313 178.253 176.870 0.116 0.000 1.092 48 L CA -0.256 54.638 54.840 0.089 0.000 0.810 48 L CB 0.620 42.712 42.059 0.055 0.000 1.153 48 L HN 0.623 nan 8.230 nan 0.000 0.439 49 I N 1.110 121.703 120.570 0.039 0.000 2.151 49 I HA -0.280 3.890 4.170 0.001 0.000 0.243 49 I C 2.228 178.403 176.117 0.097 0.000 1.080 49 I CA 1.331 62.639 61.300 0.013 0.000 1.339 49 I CB -0.524 37.319 38.000 -0.262 0.000 1.039 49 I HN 0.785 nan 8.210 nan 0.000 0.409 50 E N 2.237 122.450 120.200 0.021 0.000 2.511 50 E HA -0.199 4.152 4.350 0.001 0.000 0.196 50 E C 1.581 178.145 176.600 -0.061 0.000 1.066 50 E CA 0.768 57.167 56.400 -0.001 0.000 0.871 50 E CB -0.408 29.285 29.700 -0.012 0.000 0.863 50 E HN 0.695 nan 8.360 nan 0.000 0.520 51 Q N -0.386 119.358 119.800 -0.094 0.000 2.435 51 Q HA -0.003 4.338 4.340 0.001 0.000 0.207 51 Q C 0.639 176.238 176.000 -0.668 0.000 0.956 51 Q CA 1.048 56.651 55.803 -0.332 0.000 0.917 51 Q CB -0.005 28.523 28.738 -0.350 0.000 0.997 51 Q HN 0.554 nan 8.270 nan 0.000 0.497 52 H N -2.285 116.687 119.070 -0.163 0.000 3.400 52 H HA 0.242 4.799 4.556 0.001 0.000 0.251 52 H C -0.580 174.339 175.328 -0.682 0.000 1.040 52 H CA -0.072 55.737 56.048 -0.399 0.000 1.175 52 H CB 0.839 30.381 29.762 -0.366 0.000 1.487 52 H HN -0.039 nan 8.280 nan 0.000 0.505 53 F N 0.430 120.379 119.950 -0.002 0.000 2.588 53 F HA 0.463 4.991 4.527 0.001 0.000 0.314 53 F C -0.294 175.482 175.800 -0.039 0.000 1.069 53 F CA -0.990 57.004 58.000 -0.010 0.000 0.931 53 F CB 2.155 41.100 39.000 -0.092 0.000 1.260 53 F HN -0.144 nan 8.300 nan 0.000 0.465 54 Q N 1.695 121.595 119.800 0.168 0.000 2.377 54 Q HA 0.621 4.961 4.340 0.001 0.000 0.271 54 Q C -1.360 174.705 176.000 0.109 0.000 1.077 54 Q CA -0.771 55.089 55.803 0.095 0.000 0.820 54 Q CB 2.206 30.976 28.738 0.054 0.000 1.347 54 Q HN 0.656 nan 8.270 nan 0.000 0.444 55 I N 3.752 124.371 120.570 0.082 0.000 2.312 55 I HA 0.131 4.302 4.170 0.001 0.000 0.291 55 I C 0.426 176.582 176.117 0.065 0.000 1.031 55 I CA -0.029 61.325 61.300 0.091 0.000 1.293 55 I CB 0.990 39.067 38.000 0.128 0.000 1.403 55 I HN 0.769 nan 8.210 nan 0.000 0.484 56 N N 4.817 123.549 118.700 0.054 0.000 2.278 56 N HA 0.113 4.853 4.740 0.001 0.000 0.181 56 N C 0.009 175.520 175.510 0.002 0.000 1.023 56 N CA 0.439 53.510 53.050 0.036 0.000 0.862 56 N CB 0.368 38.885 38.487 0.050 0.000 1.003 56 N HN 0.403 nan 8.380 nan 0.000 0.431 57 R N 0.520 120.999 120.500 -0.036 0.000 2.621 57 R HA 0.406 4.746 4.340 0.001 0.000 0.284 57 R C -2.729 173.430 176.300 -0.235 0.000 0.998 57 R CA -1.944 54.090 56.100 -0.109 0.000 0.895 57 R CB 1.668 31.895 30.300 -0.122 0.000 1.195 57 R HN 0.018 nan 8.270 nan 0.000 0.450 58 P HA 0.152 nan 4.420 nan 0.000 0.275 58 P C -0.545 176.695 177.300 -0.101 0.000 1.266 58 P CA -0.464 62.504 63.100 -0.220 0.000 0.793 58 P CB 0.711 32.245 31.700 -0.277 0.000 1.074 59 K N 1.439 121.803 120.400 -0.060 0.000 2.737 59 K HA 0.241 4.562 4.320 0.001 0.000 0.251 59 K C 0.462 177.060 176.600 -0.004 0.000 1.280 59 K CA 0.021 56.296 56.287 -0.020 0.000 1.219 59 K CB -1.400 31.092 32.500 -0.014 0.000 1.587 59 K HN 0.486 nan 8.250 nan 0.000 0.279 60 I N -2.645 117.933 120.570 0.013 0.000 2.957 60 I HA 0.411 4.582 4.170 0.001 0.000 0.310 60 I C -0.273 175.877 176.117 0.054 0.000 1.063 60 I CA -1.572 59.750 61.300 0.037 0.000 1.033 60 I CB 0.840 38.875 38.000 0.058 0.000 1.230 60 I HN -0.216 nan 8.210 nan 0.000 0.447 61 L N 2.885 124.140 121.223 0.053 0.000 2.452 61 L HA 0.303 4.644 4.340 0.001 0.000 0.267 61 L C 0.149 177.060 176.870 0.068 0.000 1.188 61 L CA 0.025 54.896 54.840 0.051 0.000 0.821 61 L CB 0.806 42.891 42.059 0.043 0.000 1.102 61 L HN 0.609 nan 8.230 nan 0.000 0.470 62 I N 2.734 123.335 120.570 0.051 0.000 2.349 62 I HA 0.069 4.240 4.170 0.001 0.000 0.302 62 I C -0.583 175.565 176.117 0.052 0.000 1.180 62 I CA 0.302 61.623 61.300 0.035 0.000 1.405 62 I CB -0.310 37.686 38.000 -0.005 0.000 1.474 62 I HN 0.631 nan 8.210 nan 0.000 0.632 63 D N 4.018 124.474 120.400 0.093 0.000 2.896 63 D HA 0.123 4.764 4.640 0.001 0.000 0.241 63 D C 0.468 176.888 176.300 0.201 0.000 1.188 63 D CA -0.645 53.438 54.000 0.137 0.000 0.879 63 D CB 1.173 42.037 40.800 0.105 0.000 1.553 63 D HN 0.347 nan 8.370 nan 0.000 0.515 64 F N 2.730 122.756 119.950 0.127 0.000 2.134 64 F HA -0.126 4.402 4.527 0.001 0.000 0.299 64 F C 1.565 177.398 175.800 0.054 0.000 1.097 64 F CA 1.600 59.700 58.000 0.167 0.000 1.264 64 F CB 0.276 39.372 39.000 0.160 0.000 1.001 64 F HN 0.442 nan 8.300 nan 0.000 0.479 65 D N 0.294 120.867 120.400 0.288 0.000 2.123 65 D HA -0.118 4.523 4.640 0.001 0.000 0.200 65 D C 2.390 178.703 176.300 0.022 0.000 0.976 65 D CA 1.253 55.326 54.000 0.121 0.000 0.831 65 D CB -0.474 40.396 40.800 0.116 0.000 0.974 65 D HN 0.384 nan 8.370 nan 0.000 0.469 66 A N 1.194 124.050 122.820 0.060 0.000 1.892 66 A HA -0.199 4.121 4.320 0.001 0.000 0.218 66 A C 2.351 179.978 177.584 0.073 0.000 1.188 66 A CA 1.211 53.284 52.037 0.061 0.000 0.631 66 A CB -0.828 18.220 19.000 0.080 0.000 0.822 66 A HN 0.200 nan 8.150 nan 0.000 0.447 67 I N 0.520 121.125 120.570 0.059 0.000 2.252 67 I HA -0.226 3.944 4.170 0.001 0.000 0.245 67 I C 2.805 178.890 176.117 -0.052 0.000 1.102 67 I CA 1.537 62.875 61.300 0.063 0.000 1.385 67 I CB -0.188 37.782 38.000 -0.049 0.000 1.064 67 I HN 0.508 nan 8.210 nan 0.000 0.414 68 S N 1.327 116.897 115.700 -0.217 0.000 2.453 68 S HA -0.174 4.296 4.470 0.001 0.000 0.231 68 S C 1.610 176.120 174.600 -0.150 0.000 1.005 68 S CA 0.627 58.648 58.200 -0.300 0.000 0.949 68 S CB -0.528 62.315 63.200 -0.595 0.000 0.774 68 S HN 0.580 nan 8.310 nan 0.000 0.510 69 K N 0.807 121.164 120.400 -0.073 0.000 2.596 69 K HA 0.252 4.573 4.320 0.001 0.000 0.211 69 K C 0.150 176.765 176.600 0.025 0.000 1.046 69 K CA -0.189 56.084 56.287 -0.024 0.000 1.202 69 K CB -0.090 32.399 32.500 -0.017 0.000 0.925 69 K HN 0.323 nan 8.250 nan 0.000 0.486 70 Q N 0.495 120.333 119.800 0.064 0.000 3.449 70 Q HA 0.137 4.477 4.340 0.001 0.000 0.272 70 Q C -2.378 173.720 176.000 0.163 0.000 0.787 70 Q CA -1.231 54.640 55.803 0.112 0.000 0.904 70 Q CB 1.706 30.538 28.738 0.157 0.000 1.536 70 Q HN 0.177 nan 8.270 nan 0.000 0.387 71 P HA -0.056 nan 4.420 nan 0.000 0.221 71 P C 0.831 178.184 177.300 0.088 0.000 1.150 71 P CA 0.892 64.042 63.100 0.084 0.000 0.800 71 P CB 0.336 32.065 31.700 0.047 0.000 0.787 72 R N -0.831 119.710 120.500 0.069 0.000 2.280 72 R HA 0.317 4.658 4.340 0.001 0.000 0.195 72 R C 0.843 177.166 176.300 0.038 0.000 0.935 72 R CA -0.077 56.048 56.100 0.043 0.000 1.033 72 R CB -0.192 30.119 30.300 0.019 0.000 0.964 72 R HN 0.074 nan 8.270 nan 0.000 0.489 73 A N 1.118 123.965 122.820 0.044 0.000 2.498 73 A HA 0.093 4.413 4.320 0.001 0.000 0.239 73 A C -0.332 177.251 177.584 -0.002 0.000 1.068 73 A CA -0.139 51.855 52.037 -0.072 0.000 0.766 73 A CB 0.141 18.963 19.000 -0.296 0.000 1.003 73 A HN 0.284 nan 8.150 nan 0.000 0.497 74 L N 2.991 124.165 121.223 -0.082 0.000 2.261 74 L HA 0.463 4.803 4.340 0.001 0.000 0.289 74 L C -0.935 175.881 176.870 -0.089 0.000 1.059 74 L CA -0.199 54.632 54.840 -0.015 0.000 0.816 74 L CB -0.158 41.875 42.059 -0.043 0.000 1.191 74 L HN 0.618 nan 8.230 nan 0.000 0.431 75 F N 5.369 125.335 119.950 0.028 0.000 2.412 75 F HA 0.357 4.884 4.527 0.001 0.000 0.348 75 F C 0.323 176.125 175.800 0.003 0.000 1.102 75 F CA -0.439 57.594 58.000 0.055 0.000 1.196 75 F CB 0.909 40.010 39.000 0.168 0.000 1.144 75 F HN 0.189 nan 8.300 nan 0.000 0.541 76 I N 5.304 125.897 120.570 0.038 0.000 2.382 76 I HA 0.328 4.498 4.170 0.001 0.000 0.286 76 I C -0.678 175.444 176.117 0.009 0.000 1.002 76 I CA -0.683 60.559 61.300 -0.095 0.000 1.135 76 I CB 1.035 38.868 38.000 -0.278 0.000 1.288 76 I HN 0.343 nan 8.210 nan 0.000 0.448 77 L N 5.453 126.684 121.223 0.013 0.000 2.342 77 L HA 0.484 4.825 4.340 0.001 0.000 0.271 77 L C 0.194 177.157 176.870 0.155 0.000 1.008 77 L CA -0.386 54.478 54.840 0.041 0.000 0.818 77 L CB 1.681 43.643 42.059 -0.163 0.000 1.296 77 L HN 0.528 nan 8.230 nan 0.000 0.427 78 E N 1.397 121.721 120.200 0.207 0.000 2.158 78 E HA 0.256 4.606 4.350 0.001 0.000 0.271 78 E C -1.478 175.305 176.600 0.305 0.000 0.911 78 E CA -0.755 55.781 56.400 0.227 0.000 0.767 78 E CB 1.069 30.852 29.700 0.137 0.000 1.120 78 E HN 0.365 nan 8.360 nan 0.000 0.405 79 F N 6.150 126.166 119.950 0.110 0.000 2.438 79 F HA 0.167 4.695 4.527 0.001 0.000 0.360 79 F C 0.576 176.308 175.800 -0.114 0.000 1.118 79 F CA -0.421 57.523 58.000 -0.094 0.000 1.164 79 F CB 0.290 39.319 39.000 0.048 0.000 1.131 79 F HN 0.632 nan 8.300 nan 0.000 0.527 80 L N 5.386 126.359 121.223 -0.417 0.000 2.191 80 L HA -0.240 4.101 4.340 0.001 0.000 0.212 80 L C 2.622 179.256 176.870 -0.393 0.000 1.103 80 L CA 1.212 55.852 54.840 -0.334 0.000 0.769 80 L CB -0.740 41.144 42.059 -0.292 0.000 0.908 80 L HN 0.734 nan 8.230 nan 0.000 0.438 81 H N 1.589 120.180 119.070 -0.799 0.000 2.353 81 H HA -0.147 4.410 4.556 0.001 0.000 0.300 81 H C 1.231 176.364 175.328 -0.324 0.000 1.090 81 H CA 1.904 57.600 56.048 -0.587 0.000 1.327 81 H CB 0.350 29.664 29.762 -0.747 0.000 1.383 81 H HN 0.501 nan 8.280 nan 0.000 0.508 82 N N -1.298 117.091 118.700 -0.518 0.000 2.160 82 N HA 0.099 4.840 4.740 0.001 0.000 0.226 82 N C 1.240 176.681 175.510 -0.115 0.000 1.256 82 N CA 0.603 53.446 53.050 -0.344 0.000 0.890 82 N CB 0.287 38.643 38.487 -0.218 0.000 1.116 82 N HN 0.397 nan 8.380 nan 0.000 0.517 83 G N 1.355 110.106 108.800 -0.082 0.000 2.186 83 G HA2 -0.387 3.574 3.960 0.001 0.000 0.266 83 G HA3 -0.387 3.574 3.960 0.001 0.000 0.266 83 G C 0.223 175.184 174.900 0.101 0.000 0.982 83 G CA 0.847 45.954 45.100 0.010 0.000 0.670 83 G HN 0.757 nan 8.290 nan 0.000 0.533 84 M N -0.196 119.502 119.600 0.163 0.000 2.248 84 M HA 0.525 5.005 4.480 0.001 0.000 0.345 84 M C 0.098 176.552 176.300 0.256 0.000 1.243 84 M CA 0.441 55.867 55.300 0.210 0.000 1.090 84 M CB 0.497 33.238 32.600 0.235 0.000 1.683 84 M HN 0.186 nan 8.290 nan 0.000 0.450 85 Q N 3.805 123.765 119.800 0.266 0.000 2.256 85 Q HA 0.649 4.989 4.340 0.001 0.000 0.257 85 Q C -1.336 174.829 176.000 0.275 0.000 0.936 85 Q CA -0.606 55.377 55.803 0.299 0.000 0.903 85 Q CB 2.025 31.029 28.738 0.443 0.000 1.263 85 Q HN 0.761 nan 8.270 nan 0.000 0.440 86 L N 2.605 123.958 121.223 0.216 0.000 2.334 86 L HA 0.571 4.912 4.340 0.001 0.000 0.276 86 L C -0.519 176.469 176.870 0.197 0.000 1.014 86 L CA -0.872 54.121 54.840 0.255 0.000 0.815 86 L CB 1.543 43.863 42.059 0.435 0.000 1.268 86 L HN 0.527 nan 8.230 nan 0.000 0.428 87 K N 1.134 121.622 120.400 0.146 0.000 2.316 87 K HA 0.967 5.288 4.320 0.001 0.000 0.251 87 K C -0.457 176.192 176.600 0.081 0.000 0.934 87 K CA -0.556 55.751 56.287 0.034 0.000 0.802 87 K CB 2.506 34.823 32.500 -0.305 0.000 1.171 87 K HN 0.720 nan 8.250 nan 0.000 0.426 88 G N 1.278 110.127 108.800 0.081 0.000 2.323 88 G HA2 0.107 4.068 3.960 0.001 0.000 0.291 88 G HA3 0.107 4.068 3.960 0.001 0.000 0.291 88 G C -1.764 173.115 174.900 -0.035 0.000 1.278 88 G CA -0.989 44.022 45.100 -0.149 0.000 0.860 88 G HN 0.590 nan 8.290 nan 0.000 0.504 89 Q N -0.163 119.531 119.800 -0.177 0.000 2.227 89 Q HA 0.657 4.997 4.340 0.001 0.000 0.245 89 Q C -0.416 175.512 176.000 -0.119 0.000 0.926 89 Q CA -0.562 55.219 55.803 -0.037 0.000 0.895 89 Q CB 1.781 30.469 28.738 -0.084 0.000 1.230 89 Q HN 0.349 nan 8.270 nan 0.000 0.450 90 M N 2.588 122.141 119.600 -0.078 0.000 2.072 90 M HA 0.383 4.864 4.480 0.001 0.000 0.331 90 M C -1.121 175.101 176.300 -0.131 0.000 1.004 90 M CA -0.200 54.962 55.300 -0.229 0.000 0.952 90 M CB 0.978 33.198 32.600 -0.633 0.000 1.511 90 M HN 0.637 nan 8.290 nan 0.000 0.422 91 M N 3.526 123.058 119.600 -0.113 0.000 2.114 91 M HA 0.305 4.786 4.480 0.001 0.000 0.332 91 M C -0.879 175.421 176.300 0.001 0.000 1.014 91 M CA -0.538 54.732 55.300 -0.051 0.000 0.956 91 M CB 1.698 34.245 32.600 -0.089 0.000 1.551 91 M HN 0.406 nan 8.290 nan 0.000 0.427 92 Y N 2.559 122.789 120.300 -0.117 0.000 2.359 92 Y HA 0.348 4.898 4.550 0.001 0.000 0.334 92 Y C -0.268 175.621 175.900 -0.018 0.000 1.058 92 Y CA -0.231 57.800 58.100 -0.116 0.000 1.244 92 Y CB 0.719 39.100 38.460 -0.132 0.000 1.187 92 Y HN 0.605 nan 8.280 nan 0.000 0.510 93 Q N 9.763 129.229 119.800 -0.557 0.000 2.509 93 Q HA 0.367 4.708 4.340 0.001 0.000 0.236 93 Q C -2.189 173.377 176.000 -0.723 0.000 1.073 93 Q CA -2.429 53.108 55.803 -0.443 0.000 0.867 93 Q CB 1.160 29.879 28.738 -0.031 0.000 1.181 93 Q HN 0.430 nan 8.270 nan 0.000 0.526 94 P HA -0.263 nan 4.420 nan 0.000 0.215 94 P C 0.438 177.628 177.300 -0.183 0.000 1.153 94 P CA 1.619 64.420 63.100 -0.498 0.000 0.853 94 P CB 0.240 31.852 31.700 -0.147 0.000 0.788 95 E N 0.892 121.011 120.200 -0.135 0.000 2.070 95 E HA -0.233 4.117 4.350 0.001 0.000 0.197 95 E C 1.591 178.159 176.600 -0.055 0.000 1.004 95 E CA 1.363 57.724 56.400 -0.065 0.000 0.805 95 E CB -0.959 28.712 29.700 -0.048 0.000 0.744 95 E HN 0.250 nan 8.360 nan 0.000 0.451 96 E N 0.366 120.524 120.200 -0.070 0.000 2.442 96 E HA 0.023 4.374 4.350 0.001 0.000 0.195 96 E C -0.324 176.243 176.600 -0.055 0.000 1.030 96 E CA 0.257 56.627 56.400 -0.049 0.000 0.869 96 E CB 0.272 29.955 29.700 -0.029 0.000 0.857 96 E HN 0.231 nan 8.360 nan 0.000 0.505 97 E N -0.386 119.770 120.200 -0.075 0.000 2.416 97 E HA -0.169 4.181 4.350 0.001 0.000 0.249 97 E C -0.849 175.801 176.600 0.084 0.000 1.124 97 E CA 0.488 56.907 56.400 0.032 0.000 0.732 97 E CB -1.725 27.988 29.700 0.023 0.000 1.286 97 E HN 0.196 nan 8.360 nan 0.000 0.394 98 V N -2.706 117.196 119.914 -0.020 0.000 3.001 98 V HA 0.768 4.888 4.120 0.001 0.000 0.314 98 V C 0.081 176.031 176.094 -0.241 0.000 1.099 98 V CA -1.063 61.175 62.300 -0.103 0.000 0.989 98 V CB 2.496 34.116 31.823 -0.338 0.000 1.040 98 V HN 0.148 nan 8.190 nan 0.000 0.434 99 I N 2.555 122.791 120.570 -0.557 0.000 2.354 99 I HA 0.468 4.639 4.170 0.001 0.000 0.292 99 I C -0.938 174.740 176.117 -0.731 0.000 0.989 99 I CA -0.241 60.648 61.300 -0.684 0.000 1.188 99 I CB 1.578 38.933 38.000 -1.076 0.000 1.342 99 I HN 0.554 nan 8.210 nan 0.000 0.457 100 F N 5.879 125.618 119.950 -0.350 0.000 2.411 100 F HA 0.262 4.790 4.527 0.001 0.000 0.350 100 F C 0.028 175.637 175.800 -0.318 0.000 1.114 100 F CA -0.494 57.335 58.000 -0.285 0.000 1.135 100 F CB 0.814 39.650 39.000 -0.273 0.000 1.120 100 F HN 0.298 nan 8.300 nan 0.000 0.495 101 F N 5.581 125.272 119.950 -0.433 0.000 2.390 101 F HA 0.432 4.960 4.527 0.001 0.000 0.361 101 F C -0.789 174.831 175.800 -0.300 0.000 1.124 101 F CA -0.868 56.817 58.000 -0.526 0.000 1.149 101 F CB 0.270 38.617 39.000 -1.087 0.000 1.160 101 F HN 0.245 nan 8.300 nan 0.000 0.501 102 L N 7.437 128.192 121.223 -0.781 0.000 2.315 102 L HA 0.478 4.818 4.340 0.001 0.000 0.278 102 L C 0.513 176.887 176.870 -0.827 0.000 1.088 102 L CA -0.439 53.971 54.840 -0.717 0.000 0.899 102 L CB 0.026 41.576 42.059 -0.849 0.000 1.277 102 L HN 0.804 nan 8.230 nan 0.000 0.431 103 G N 1.148 109.512 108.800 -0.727 0.000 2.533 103 G HA2 0.757 4.718 3.960 0.001 0.000 0.304 103 G HA3 0.757 4.718 3.960 0.001 0.000 0.304 103 G C -0.973 174.007 174.900 0.134 0.000 1.263 103 G CA -0.384 44.376 45.100 -0.567 0.000 0.964 103 G HN 0.450 nan 8.290 nan 0.000 0.479 104 S N 0.211 115.994 115.700 0.139 0.000 2.556 104 S HA 0.720 5.191 4.470 0.001 0.000 0.271 104 S C -3.314 171.302 174.600 0.026 0.000 1.135 104 S CA -1.441 56.816 58.200 0.095 0.000 0.858 104 S CB 2.209 65.471 63.200 0.104 0.000 1.114 104 S HN 0.359 nan 8.310 nan 0.000 0.468 105 P HA 0.125 nan 4.420 nan 0.000 0.263 105 P C -0.516 176.889 177.300 0.175 0.000 1.195 105 P CA -0.041 63.032 63.100 -0.045 0.000 0.762 105 P CB 0.087 31.655 31.700 -0.221 0.000 0.799 106 W N 5.702 127.003 121.300 0.002 0.000 2.449 106 W HA 0.667 5.328 4.660 0.001 0.000 0.331 106 W C -1.413 175.112 176.519 0.010 0.000 1.119 106 W CA -1.193 56.163 57.345 0.017 0.000 1.240 106 W CB -0.397 29.091 29.460 0.046 0.000 1.251 106 W HN 0.228 nan 8.180 nan 0.000 0.576 107 I N 0.000 120.527 120.570 -0.071 0.000 2.984 107 I HA 0.000 4.171 4.170 0.001 0.000 0.288 107 I CA 0.000 61.185 61.300 -0.192 0.000 1.566 107 I CB 0.000 37.958 38.000 -0.071 0.000 1.214 107 I HN 0.000 nan 8.210 nan 0.000 0.494