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 1hr0_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.282 177.300 -0.030 0.000 1.155 2 P CA 0.000 63.074 63.100 -0.044 0.000 0.800 2 P CB 0.000 31.675 31.700 -0.041 0.000 0.726 3 I N 0.610 121.163 120.570 -0.027 0.000 2.420 3 I HA 0.435 4.605 4.170 0.000 0.000 0.282 3 I C 0.337 176.444 176.117 -0.016 0.000 1.019 3 I CA -0.739 60.549 61.300 -0.019 0.000 1.130 3 I CB 1.545 39.533 38.000 -0.020 0.000 1.262 3 I HN 0.376 nan 8.210 nan 0.000 0.454 4 T N 1.362 115.909 114.554 -0.012 0.000 2.900 4 T HA 0.218 4.568 4.350 0.000 0.000 0.307 4 T C 1.038 175.733 174.700 -0.007 0.000 1.065 4 T CA -0.501 61.593 62.100 -0.010 0.000 1.105 4 T CB 1.390 70.254 68.868 -0.007 0.000 0.979 4 T HN 0.631 nan 8.240 nan 0.000 0.544 5 K N 1.287 121.683 120.400 -0.007 0.000 2.077 5 K HA -0.223 4.097 4.320 0.000 0.000 0.213 5 K C 2.451 179.050 176.600 -0.002 0.000 1.051 5 K CA 2.094 58.378 56.287 -0.006 0.000 0.929 5 K CB -0.219 32.278 32.500 -0.005 0.000 0.715 5 K HN 0.839 nan 8.250 nan 0.000 0.451 6 E N 1.743 121.943 120.200 -0.001 0.000 2.033 6 E HA -0.264 4.086 4.350 0.000 0.000 0.199 6 E C 1.869 178.472 176.600 0.005 0.000 1.011 6 E CA 1.551 57.952 56.400 0.002 0.000 0.815 6 E CB -0.673 29.028 29.700 0.002 0.000 0.755 6 E HN 0.436 nan 8.360 nan 0.000 0.451 7 E N 1.243 121.446 120.200 0.004 0.000 2.136 7 E HA -0.243 4.107 4.350 0.000 0.000 0.202 7 E C 2.163 178.770 176.600 0.010 0.000 1.019 7 E CA 1.754 58.158 56.400 0.007 0.000 0.819 7 E CB -0.157 29.544 29.700 0.002 0.000 0.739 7 E HN 0.276 nan 8.360 nan 0.000 0.458 8 K N 0.687 121.089 120.400 0.004 0.000 1.974 8 K HA -0.160 4.160 4.320 0.000 0.000 0.211 8 K C 2.286 178.893 176.600 0.012 0.000 1.039 8 K CA 1.298 57.586 56.287 0.002 0.000 0.947 8 K CB -0.021 32.475 32.500 -0.006 0.000 0.735 8 K HN 0.033 nan 8.250 nan 0.000 0.441 9 Q N 0.651 120.456 119.800 0.007 0.000 2.182 9 Q HA -0.305 4.035 4.340 0.000 0.000 0.213 9 Q C 2.049 178.063 176.000 0.023 0.000 1.000 9 Q CA 2.034 57.843 55.803 0.010 0.000 0.889 9 Q CB -0.300 28.441 28.738 0.005 0.000 0.932 9 Q HN 0.136 nan 8.270 nan 0.000 0.415 10 K N 0.922 121.337 120.400 0.025 0.000 2.059 10 K HA -0.177 4.143 4.320 0.000 0.000 0.212 10 K C 1.829 178.470 176.600 0.069 0.000 1.050 10 K CA 1.804 58.111 56.287 0.034 0.000 0.927 10 K CB -0.596 31.921 32.500 0.029 0.000 0.714 10 K HN 0.126 nan 8.250 nan 0.000 0.447 11 V N 1.103 121.072 119.914 0.093 0.000 2.343 11 V HA -0.224 3.896 4.120 0.000 0.000 0.247 11 V C 2.375 178.606 176.094 0.230 0.000 1.051 11 V CA 2.032 64.446 62.300 0.189 0.000 1.036 11 V CB -0.490 31.392 31.823 0.099 0.000 0.654 11 V HN 0.286 nan 8.190 nan 0.000 0.451 12 I N -0.188 120.443 120.570 0.102 0.000 2.208 12 I HA -0.327 3.843 4.170 0.000 0.000 0.245 12 I C 2.730 178.888 176.117 0.069 0.000 1.097 12 I CA 1.769 63.112 61.300 0.071 0.000 1.363 12 I CB -0.458 37.551 38.000 0.016 0.000 1.051 12 I HN 0.387 nan 8.210 nan 0.000 0.413 13 Q N 0.367 120.194 119.800 0.045 0.000 2.016 13 Q HA -0.257 4.083 4.340 0.000 0.000 0.200 13 Q C 2.119 178.118 176.000 -0.002 0.000 0.978 13 Q CA 1.546 57.354 55.803 0.010 0.000 0.833 13 Q CB -0.208 28.530 28.738 0.000 0.000 0.895 13 Q HN 0.286 nan 8.270 nan 0.000 0.427 14 E N 0.076 120.280 120.200 0.005 0.000 2.284 14 E HA -0.194 4.156 4.350 0.000 0.000 0.200 14 E C 0.776 177.159 176.600 -0.363 0.000 1.008 14 E CA 1.395 57.712 56.400 -0.140 0.000 0.829 14 E CB -0.005 29.636 29.700 -0.099 0.000 0.744 14 E HN 0.343 nan 8.360 nan 0.000 0.491 15 F N -0.760 119.168 119.950 -0.038 0.000 2.667 15 F HA 0.474 5.001 4.527 -0.000 0.000 0.288 15 F C 1.042 176.806 175.800 -0.060 0.000 1.086 15 F CA 0.187 58.163 58.000 -0.040 0.000 1.297 15 F CB -0.496 38.482 39.000 -0.036 0.000 1.059 15 F HN -0.028 nan 8.300 nan 0.000 0.624 16 A N 1.517 124.377 122.820 0.067 0.000 2.616 16 A HA -0.080 4.240 4.320 0.000 0.000 0.234 16 A C 1.498 179.024 177.584 -0.097 0.000 1.024 16 A CA 0.014 52.004 52.037 -0.078 0.000 0.758 16 A CB 0.236 19.150 19.000 -0.144 0.000 0.939 16 A HN 0.288 nan 8.150 nan 0.000 0.510 17 R N 0.773 121.172 120.500 -0.168 0.000 2.148 17 R HA 0.025 4.365 4.340 0.000 0.000 0.223 17 R C -0.050 176.314 176.300 0.106 0.000 1.088 17 R CA 1.382 57.478 56.100 -0.008 0.000 0.985 17 R CB -0.737 29.628 30.300 0.108 0.000 0.880 17 R HN 0.888 nan 8.270 nan 0.000 0.451 18 F N -2.929 117.039 119.950 0.029 0.000 2.741 18 F HA 0.481 5.008 4.527 0.000 0.000 0.311 18 F C -3.066 172.746 175.800 0.019 0.000 1.149 18 F CA -3.483 54.528 58.000 0.019 0.000 0.930 18 F CB 0.415 39.426 39.000 0.018 0.000 1.312 18 F HN -0.323 nan 8.300 nan 0.000 0.450 19 P HA 0.280 nan 4.420 nan 0.000 0.260 19 P C 0.688 178.094 177.300 0.176 0.000 1.172 19 P CA 2.149 65.332 63.100 0.139 0.000 0.760 19 P CB 0.455 32.241 31.700 0.143 0.000 0.773 20 G N 2.350 111.159 108.800 0.016 0.000 2.176 20 G HA2 -0.216 3.744 3.960 0.000 0.000 0.232 20 G HA3 -0.216 3.744 3.960 0.000 0.000 0.232 20 G C 0.082 174.901 174.900 -0.136 0.000 0.986 20 G CA -0.115 44.998 45.100 0.023 0.000 0.643 20 G HN 0.641 nan 8.290 nan 0.000 0.522 21 D N 1.297 121.412 120.400 -0.475 0.000 2.338 21 D HA 0.489 5.129 4.640 0.000 0.000 0.255 21 D C 1.686 177.826 176.300 -0.267 0.000 1.237 21 D CA 0.893 54.505 54.000 -0.648 0.000 0.883 21 D CB 0.689 40.887 40.800 -1.003 0.000 1.087 21 D HN 0.366 nan 8.370 nan 0.000 0.485 22 T N -0.336 114.126 114.554 -0.153 0.000 2.959 22 T HA 0.259 4.609 4.350 0.000 0.000 0.254 22 T C 1.262 175.927 174.700 -0.060 0.000 1.003 22 T CA 0.109 62.161 62.100 -0.080 0.000 0.950 22 T CB 0.515 69.357 68.868 -0.044 0.000 1.090 22 T HN 0.290 nan 8.240 nan 0.000 0.503 23 G N 0.795 109.561 108.800 -0.056 0.000 4.110 23 G HA2 0.422 4.382 3.960 0.000 0.000 0.292 23 G HA3 0.422 4.382 3.960 0.000 0.000 0.292 23 G C -0.020 174.870 174.900 -0.015 0.000 1.020 23 G CA -0.355 44.727 45.100 -0.031 0.000 0.808 23 G HN 0.377 nan 8.290 nan 0.000 0.474 24 S N 0.281 115.965 115.700 -0.027 0.000 2.576 24 S HA 0.163 4.633 4.470 0.000 0.000 0.272 24 S C 1.865 176.485 174.600 0.034 0.000 1.352 24 S CA 0.168 58.379 58.200 0.018 0.000 1.021 24 S CB 1.124 64.326 63.200 0.004 0.000 0.887 24 S HN 0.312 nan 8.310 nan 0.000 0.542 25 T N 2.450 117.053 114.554 0.082 0.000 2.778 25 T HA -0.154 4.196 4.350 0.000 0.000 0.269 25 T C 1.505 176.242 174.700 0.061 0.000 1.050 25 T CA 1.578 63.735 62.100 0.096 0.000 1.137 25 T CB -0.255 68.730 68.868 0.196 0.000 0.860 25 T HN 0.560 nan 8.240 nan 0.000 0.468 26 E N 0.586 120.826 120.200 0.067 0.000 2.015 26 E HA -0.041 4.309 4.350 0.000 0.000 0.191 26 E C 2.439 179.018 176.600 -0.035 0.000 0.991 26 E CA 0.672 57.107 56.400 0.058 0.000 0.802 26 E CB -0.667 29.124 29.700 0.152 0.000 0.759 26 E HN 0.195 nan 8.360 nan 0.000 0.447 27 V N 1.340 121.253 119.914 -0.001 0.000 2.220 27 V HA -0.400 3.720 4.120 0.000 0.000 0.250 27 V C 2.337 178.356 176.094 -0.125 0.000 1.056 27 V CA 2.300 64.570 62.300 -0.050 0.000 1.016 27 V CB -0.794 31.012 31.823 -0.028 0.000 0.639 27 V HN 0.325 nan 8.190 nan 0.000 0.446 28 Q N -0.621 119.133 119.800 -0.076 0.000 2.047 28 Q HA -0.253 4.087 4.340 0.000 0.000 0.211 28 Q C 2.320 178.255 176.000 -0.109 0.000 1.005 28 Q CA 2.462 58.220 55.803 -0.075 0.000 0.866 28 Q CB -0.580 28.134 28.738 -0.041 0.000 0.938 28 Q HN 0.564 nan 8.270 nan 0.000 0.414 29 V N 0.859 120.709 119.914 -0.106 0.000 2.469 29 V HA -0.313 3.807 4.120 0.000 0.000 0.251 29 V C 2.202 178.149 176.094 -0.246 0.000 1.064 29 V CA 1.691 63.915 62.300 -0.126 0.000 1.066 29 V CB -1.048 30.728 31.823 -0.079 0.000 0.667 29 V HN 0.428 nan 8.190 nan 0.000 0.461 30 A N 0.306 122.877 122.820 -0.415 0.000 1.828 30 A HA -0.171 4.149 4.320 0.000 0.000 0.215 30 A C 2.061 179.423 177.584 -0.371 0.000 1.203 30 A CA 2.050 53.661 52.037 -0.708 0.000 0.614 30 A CB -0.701 17.575 19.000 -1.207 0.000 0.844 30 A HN 0.426 nan 8.150 nan 0.000 0.445 31 L N -0.325 120.753 121.223 -0.242 0.000 2.042 31 L HA -0.163 4.177 4.340 0.000 0.000 0.210 31 L C 2.478 179.282 176.870 -0.110 0.000 1.076 31 L CA 1.305 56.064 54.840 -0.136 0.000 0.749 31 L CB -0.847 41.157 42.059 -0.091 0.000 0.893 31 L HN 0.364 nan 8.230 nan 0.000 0.432 32 L N -0.951 120.205 121.223 -0.111 0.000 2.079 32 L HA -0.253 4.087 4.340 0.000 0.000 0.210 32 L C 2.452 179.273 176.870 -0.081 0.000 1.081 32 L CA 1.593 56.384 54.840 -0.081 0.000 0.752 32 L CB -0.567 41.449 42.059 -0.071 0.000 0.896 32 L HN 0.364 nan 8.230 nan 0.000 0.433 33 T N -0.114 114.374 114.554 -0.110 0.000 2.821 33 T HA -0.203 4.147 4.350 0.000 0.000 0.267 33 T C 1.826 176.485 174.700 -0.069 0.000 1.046 33 T CA 1.006 63.051 62.100 -0.091 0.000 1.139 33 T CB -0.155 68.639 68.868 -0.123 0.000 0.871 33 T HN 0.262 nan 8.240 nan 0.000 0.454 34 L N 0.851 122.026 121.223 -0.079 0.000 1.976 34 L HA -0.155 4.185 4.340 0.000 0.000 0.209 34 L C 2.816 179.665 176.870 -0.035 0.000 1.071 34 L CA 1.625 56.435 54.840 -0.050 0.000 0.746 34 L CB -0.217 41.812 42.059 -0.051 0.000 0.890 34 L HN 0.154 nan 8.230 nan 0.000 0.432 35 R N -0.157 120.319 120.500 -0.040 0.000 2.091 35 R HA -0.196 4.144 4.340 0.000 0.000 0.238 35 R C 2.226 178.513 176.300 -0.022 0.000 1.136 35 R CA 1.818 57.900 56.100 -0.030 0.000 0.959 35 R CB -0.533 29.747 30.300 -0.034 0.000 0.856 35 R HN 0.439 nan 8.270 nan 0.000 0.437 36 I N 1.399 121.952 120.570 -0.029 0.000 2.091 36 I HA -0.368 3.802 4.170 0.000 0.000 0.239 36 I C 1.803 177.915 176.117 -0.007 0.000 1.061 36 I CA 1.767 63.054 61.300 -0.022 0.000 1.317 36 I CB -0.547 37.436 38.000 -0.029 0.000 1.031 36 I HN 0.334 nan 8.210 nan 0.000 0.401 37 N N 0.008 118.703 118.700 -0.008 0.000 2.094 37 N HA -0.204 4.536 4.740 0.000 0.000 0.191 37 N C 1.948 177.467 175.510 0.015 0.000 1.023 37 N CA 0.822 53.874 53.050 0.003 0.000 0.857 37 N CB -0.062 38.425 38.487 0.000 0.000 1.013 37 N HN 0.240 nan 8.380 nan 0.000 0.426 38 R N 1.446 121.952 120.500 0.009 0.000 2.113 38 R HA -0.106 4.234 4.340 0.000 0.000 0.231 38 R C 2.350 178.678 176.300 0.047 0.000 1.129 38 R CA 0.943 57.053 56.100 0.016 0.000 0.915 38 R CB -1.375 28.923 30.300 -0.004 0.000 0.837 38 R HN 0.313 nan 8.270 nan 0.000 0.430 39 L N 0.874 122.125 121.223 0.046 0.000 1.997 39 L HA -0.268 4.072 4.340 0.000 0.000 0.216 39 L C 2.365 179.288 176.870 0.088 0.000 1.074 39 L CA 1.732 56.627 54.840 0.091 0.000 0.763 39 L CB -0.361 41.729 42.059 0.051 0.000 0.890 39 L HN 0.207 nan 8.230 nan 0.000 0.434 40 S N -0.596 115.132 115.700 0.048 0.000 2.372 40 S HA -0.287 4.183 4.470 0.000 0.000 0.227 40 S C 1.671 176.301 174.600 0.050 0.000 1.044 40 S CA 1.774 59.998 58.200 0.042 0.000 1.050 40 S CB -0.291 62.925 63.200 0.027 0.000 0.901 40 S HN 0.420 nan 8.310 nan 0.000 0.447 41 E N 1.051 121.285 120.200 0.057 0.000 2.001 41 E HA -0.202 4.148 4.350 0.000 0.000 0.195 41 E C 1.899 178.553 176.600 0.091 0.000 1.002 41 E CA 1.844 58.282 56.400 0.063 0.000 0.819 41 E CB -0.649 29.085 29.700 0.058 0.000 0.769 41 E HN 0.612 nan 8.360 nan 0.000 0.454 42 H N 0.306 119.373 119.070 -0.006 0.000 2.292 42 H HA -0.171 4.385 4.556 0.000 0.000 0.292 42 H C 1.931 177.266 175.328 0.012 0.000 1.100 42 H CA 2.450 58.472 56.048 -0.043 0.000 1.238 42 H CB -0.658 29.044 29.762 -0.101 0.000 1.355 42 H HN 0.244 nan 8.280 nan 0.000 0.484 43 L N 0.072 121.181 121.223 -0.190 0.000 2.275 43 L HA -0.132 4.208 4.340 0.000 0.000 0.215 43 L C 2.530 179.370 176.870 -0.051 0.000 1.119 43 L CA 0.900 55.623 54.840 -0.196 0.000 0.790 43 L CB -0.396 41.645 42.059 -0.030 0.000 0.919 43 L HN 0.265 nan 8.230 nan 0.000 0.443 44 K N 0.027 120.428 120.400 0.002 0.000 2.074 44 K HA -0.160 4.160 4.320 0.000 0.000 0.209 44 K C 1.957 178.572 176.600 0.025 0.000 1.048 44 K CA 1.350 57.652 56.287 0.024 0.000 0.926 44 K CB -0.359 32.163 32.500 0.037 0.000 0.713 44 K HN 0.234 nan 8.250 nan 0.000 0.444 45 V N 0.386 120.336 119.914 0.060 0.000 2.300 45 V HA -0.132 3.989 4.120 0.000 0.000 0.233 45 V C 0.530 176.642 176.094 0.030 0.000 1.052 45 V CA 0.952 63.303 62.300 0.084 0.000 1.026 45 V CB -0.724 31.245 31.823 0.243 0.000 0.661 45 V HN 0.245 nan 8.190 nan 0.000 0.470 46 H N 1.593 120.561 119.070 -0.171 0.000 3.629 46 H HA 0.122 4.678 4.556 0.000 0.000 0.245 46 H C 1.111 176.318 175.328 -0.202 0.000 1.599 46 H CA 0.037 55.968 56.048 -0.195 0.000 1.557 46 H CB -0.702 28.902 29.762 -0.264 0.000 1.823 46 H HN 0.382 nan 8.280 nan 0.000 0.614 47 K N 1.361 121.727 120.400 -0.057 0.000 2.288 47 K HA -0.068 4.252 4.320 0.000 0.000 0.201 47 K C 1.443 177.959 176.600 -0.140 0.000 1.048 47 K CA 0.756 57.010 56.287 -0.054 0.000 0.956 47 K CB 0.274 32.758 32.500 -0.026 0.000 0.746 47 K HN 0.376 nan 8.250 nan 0.000 0.461 48 K N 1.049 121.322 120.400 -0.211 0.000 2.155 48 K HA -0.099 4.221 4.320 0.000 0.000 0.203 48 K C 0.715 176.959 176.600 -0.593 0.000 1.052 48 K CA 0.735 56.764 56.287 -0.430 0.000 0.948 48 K CB -0.056 32.304 32.500 -0.234 0.000 0.728 48 K HN 0.011 nan 8.250 nan 0.000 0.448 49 D N 1.336 121.591 120.400 -0.242 0.000 2.669 49 D HA -0.092 4.548 4.640 0.000 0.000 0.229 49 D C 0.808 177.102 176.300 -0.009 0.000 1.092 49 D CA 0.334 54.277 54.000 -0.095 0.000 1.175 49 D CB -0.143 40.674 40.800 0.029 0.000 1.133 49 D HN 0.181 nan 8.370 nan 0.000 0.471 50 H N 0.934 120.081 119.070 0.128 0.000 2.357 50 H HA -0.109 4.447 4.556 0.000 0.000 0.301 50 H C 1.412 176.895 175.328 0.258 0.000 1.082 50 H CA 1.173 57.316 56.048 0.159 0.000 1.342 50 H CB -0.307 29.535 29.762 0.134 0.000 1.389 50 H HN 0.506 nan 8.280 nan 0.000 0.511 51 H N 0.682 119.863 119.070 0.185 0.000 2.325 51 H HA -0.120 4.436 4.556 0.000 0.000 0.293 51 H C 2.418 177.822 175.328 0.127 0.000 1.106 51 H CA 1.801 57.928 56.048 0.133 0.000 1.247 51 H CB -0.327 29.488 29.762 0.088 0.000 1.359 51 H HN 0.179 nan 8.280 nan 0.000 0.488 52 S N -0.771 115.084 115.700 0.258 0.000 2.423 52 S HA -0.164 4.306 4.470 0.000 0.000 0.231 52 S C 2.012 176.711 174.600 0.166 0.000 1.014 52 S CA 0.781 59.093 58.200 0.186 0.000 0.965 52 S CB -0.222 63.105 63.200 0.213 0.000 0.785 52 S HN 0.618 nan 8.310 nan 0.000 0.495 53 H N 1.802 120.938 119.070 0.110 0.000 2.456 53 H HA 0.018 4.574 4.556 0.000 0.000 0.296 53 H C 2.313 177.673 175.328 0.054 0.000 1.079 53 H CA 1.432 57.530 56.048 0.083 0.000 1.322 53 H CB -0.037 29.791 29.762 0.110 0.000 1.388 53 H HN 0.331 nan 8.280 nan 0.000 0.538 54 R N 0.150 120.716 120.500 0.109 0.000 2.066 54 R HA -0.075 4.265 4.340 0.000 0.000 0.232 54 R C 2.670 178.943 176.300 -0.045 0.000 1.131 54 R CA 1.405 57.518 56.100 0.023 0.000 0.955 54 R CB -0.630 29.682 30.300 0.021 0.000 0.851 54 R HN 0.333 nan 8.270 nan 0.000 0.432 55 G N 1.570 110.361 108.800 -0.015 0.000 2.513 55 G HA2 -0.322 3.638 3.960 0.000 0.000 0.219 55 G HA3 -0.322 3.638 3.960 0.000 0.000 0.219 55 G C 1.291 176.151 174.900 -0.066 0.000 1.160 55 G CA 1.024 46.109 45.100 -0.025 0.000 0.767 55 G HN 0.334 nan 8.290 nan 0.000 0.571 56 L N -0.003 121.152 121.223 -0.114 0.000 1.989 56 L HA 0.002 4.342 4.340 0.000 0.000 0.211 56 L C 2.619 179.380 176.870 -0.182 0.000 1.071 56 L CA 1.438 56.182 54.840 -0.161 0.000 0.749 56 L CB -0.672 41.236 42.059 -0.251 0.000 0.890 56 L HN 0.121 nan 8.230 nan 0.000 0.431 57 L N -0.890 120.178 121.223 -0.259 0.000 2.081 57 L HA -0.263 4.077 4.340 0.000 0.000 0.212 57 L C 2.492 179.312 176.870 -0.084 0.000 1.080 57 L CA 2.080 56.821 54.840 -0.165 0.000 0.754 57 L CB -0.886 41.098 42.059 -0.126 0.000 0.893 57 L HN 0.368 nan 8.230 nan 0.000 0.433 58 M N -2.551 117.006 119.600 -0.071 0.000 2.156 58 M HA -0.190 4.290 4.480 0.000 0.000 0.264 58 M C 2.306 178.581 176.300 -0.042 0.000 1.067 58 M CA 1.484 56.757 55.300 -0.045 0.000 1.131 58 M CB -0.345 32.233 32.600 -0.036 0.000 1.368 58 M HN 0.170 nan 8.290 nan 0.000 0.416 59 M N -0.207 119.364 119.600 -0.049 0.000 2.117 59 M HA -0.175 4.305 4.480 0.000 0.000 0.262 59 M C 2.130 178.407 176.300 -0.039 0.000 1.065 59 M CA 1.277 56.552 55.300 -0.042 0.000 1.114 59 M CB -0.380 32.194 32.600 -0.045 0.000 1.361 59 M HN 0.085 nan 8.290 nan 0.000 0.408 60 V N -0.178 119.709 119.914 -0.046 0.000 2.358 60 V HA -0.166 3.954 4.120 0.000 0.000 0.246 60 V C 2.516 178.598 176.094 -0.020 0.000 1.047 60 V CA 2.095 64.375 62.300 -0.034 0.000 1.035 60 V CB -1.565 30.234 31.823 -0.041 0.000 0.658 60 V HN 0.628 nan 8.190 nan 0.000 0.452 61 G N -0.712 108.074 108.800 -0.023 0.000 2.421 61 G HA2 -0.365 3.595 3.960 0.000 0.000 0.216 61 G HA3 -0.365 3.595 3.960 0.000 0.000 0.216 61 G C 1.517 176.413 174.900 -0.007 0.000 1.171 61 G CA 1.135 46.227 45.100 -0.012 0.000 0.775 61 G HN 0.499 nan 8.290 nan 0.000 0.543 62 Q N 0.360 120.152 119.800 -0.014 0.000 2.096 62 Q HA -0.051 4.289 4.340 0.000 0.000 0.204 62 Q C 2.473 178.471 176.000 -0.003 0.000 0.982 62 Q CA 1.833 57.629 55.803 -0.012 0.000 0.850 62 Q CB -0.338 28.388 28.738 -0.021 0.000 0.901 62 Q HN 0.542 nan 8.270 nan 0.000 0.422 63 R N -0.542 119.954 120.500 -0.006 0.000 2.062 63 R HA -0.041 4.299 4.340 0.000 0.000 0.231 63 R C 2.308 178.626 176.300 0.029 0.000 1.136 63 R CA 1.411 57.513 56.100 0.003 0.000 0.948 63 R CB -0.101 30.192 30.300 -0.011 0.000 0.845 63 R HN 0.193 nan 8.270 nan 0.000 0.430 64 R N -0.189 120.328 120.500 0.027 0.000 2.139 64 R HA -0.167 4.173 4.340 0.000 0.000 0.243 64 R C 2.446 178.778 176.300 0.054 0.000 1.145 64 R CA 1.819 57.945 56.100 0.045 0.000 0.976 64 R CB -0.197 30.121 30.300 0.031 0.000 0.866 64 R HN 0.219 nan 8.270 nan 0.000 0.449 65 R N 0.258 120.783 120.500 0.041 0.000 2.062 65 R HA -0.020 4.320 4.340 0.000 0.000 0.229 65 R C 2.299 178.649 176.300 0.084 0.000 1.128 65 R CA 1.063 57.192 56.100 0.048 0.000 0.960 65 R CB -0.219 30.095 30.300 0.025 0.000 0.855 65 R HN 0.149 nan 8.270 nan 0.000 0.432 66 L N 0.493 121.762 121.223 0.077 0.000 1.970 66 L HA -0.246 4.094 4.340 0.000 0.000 0.212 66 L C 2.373 179.353 176.870 0.184 0.000 1.071 66 L CA 1.446 56.359 54.840 0.122 0.000 0.751 66 L CB -0.600 41.503 42.059 0.074 0.000 0.889 66 L HN 0.243 nan 8.230 nan 0.000 0.432 67 L N -0.434 120.881 121.223 0.153 0.000 2.021 67 L HA -0.323 4.017 4.340 0.000 0.000 0.215 67 L C 2.884 179.849 176.870 0.158 0.000 1.074 67 L CA 1.609 56.583 54.840 0.223 0.000 0.760 67 L CB -0.605 41.599 42.059 0.241 0.000 0.889 67 L HN 0.332 nan 8.230 nan 0.000 0.433 68 R N -0.500 120.056 120.500 0.094 0.000 2.097 68 R HA -0.293 4.047 4.340 0.000 0.000 0.236 68 R C 2.532 178.821 176.300 -0.018 0.000 1.135 68 R CA 2.405 58.507 56.100 0.002 0.000 0.934 68 R CB -0.798 29.521 30.300 0.031 0.000 0.846 68 R HN 0.331 nan 8.270 nan 0.000 0.431 69 Y N 1.268 121.553 120.300 -0.025 0.000 2.151 69 Y HA -0.290 4.260 4.550 0.000 0.000 0.284 69 Y C 2.094 177.982 175.900 -0.020 0.000 1.166 69 Y CA 1.840 59.927 58.100 -0.021 0.000 1.163 69 Y CB -0.452 38.008 38.460 -0.001 0.000 0.974 69 Y HN 0.189 nan 8.280 nan 0.000 0.511 70 L N 1.034 122.188 121.223 -0.115 0.000 1.955 70 L HA -0.262 4.078 4.340 0.000 0.000 0.213 70 L C 2.391 179.130 176.870 -0.220 0.000 1.072 70 L CA 2.547 57.303 54.840 -0.141 0.000 0.755 70 L CB -1.586 40.564 42.059 0.152 0.000 0.888 70 L HN 0.487 nan 8.230 nan 0.000 0.432 71 Q N 0.157 119.785 119.800 -0.286 0.000 2.197 71 Q HA -0.294 4.046 4.340 0.000 0.000 0.207 71 Q C 2.304 178.080 176.000 -0.374 0.000 0.984 71 Q CA 2.288 57.732 55.803 -0.598 0.000 0.869 71 Q CB -0.151 27.723 28.738 -1.440 0.000 0.906 71 Q HN 0.561 nan 8.270 nan 0.000 0.426 72 R N -0.385 119.917 120.500 -0.330 0.000 2.090 72 R HA -0.098 4.242 4.340 0.000 0.000 0.228 72 R C 1.710 177.854 176.300 -0.260 0.000 1.110 72 R CA 1.333 57.280 56.100 -0.256 0.000 0.973 72 R CB 0.151 30.329 30.300 -0.204 0.000 0.869 72 R HN 0.118 nan 8.270 nan 0.000 0.440 73 E N 0.035 120.005 120.200 -0.384 0.000 2.190 73 E HA -0.023 4.327 4.350 0.000 0.000 0.191 73 E C -0.215 176.283 176.600 -0.170 0.000 0.978 73 E CA 0.741 56.951 56.400 -0.316 0.000 0.839 73 E CB 0.325 29.715 29.700 -0.517 0.000 0.787 73 E HN 0.266 nan 8.360 nan 0.000 0.473 74 D N -0.447 119.868 120.400 -0.142 0.000 2.527 74 D HA 0.066 4.706 4.640 0.000 0.000 0.242 74 D C -2.096 174.199 176.300 -0.009 0.000 1.285 74 D CA -1.489 52.479 54.000 -0.052 0.000 0.886 74 D CB 1.193 41.983 40.800 -0.016 0.000 1.402 74 D HN -0.181 nan 8.370 nan 0.000 0.528 75 P HA -0.215 nan 4.420 nan 0.000 0.218 75 P C 1.101 178.474 177.300 0.122 0.000 1.146 75 P CA 1.000 64.116 63.100 0.026 0.000 0.820 75 P CB 0.790 32.482 31.700 -0.012 0.000 0.778 76 E N 1.053 121.296 120.200 0.072 0.000 2.001 76 E HA -0.168 4.182 4.350 0.000 0.000 0.195 76 E C 2.344 178.997 176.600 0.089 0.000 1.002 76 E CA 1.391 57.833 56.400 0.071 0.000 0.819 76 E CB -0.812 28.913 29.700 0.042 0.000 0.769 76 E HN 0.039 nan 8.360 nan 0.000 0.454 77 R N -0.765 119.786 120.500 0.084 0.000 2.133 77 R HA -0.258 4.082 4.340 0.000 0.000 0.245 77 R C 2.501 178.869 176.300 0.113 0.000 1.137 77 R CA 1.928 58.082 56.100 0.089 0.000 0.947 77 R CB -1.124 29.231 30.300 0.091 0.000 0.865 77 R HN 0.346 nan 8.270 nan 0.000 0.437 78 Y N 1.742 122.048 120.300 0.010 0.000 2.030 78 Y HA -0.359 4.191 4.550 0.000 0.000 0.272 78 Y C 2.449 178.361 175.900 0.019 0.000 1.185 78 Y CA 1.999 60.105 58.100 0.010 0.000 1.120 78 Y CB -0.338 38.116 38.460 -0.009 0.000 0.955 78 Y HN -0.019 nan 8.280 nan 0.000 0.495 79 R N 0.028 120.550 120.500 0.037 0.000 2.096 79 R HA -0.233 4.107 4.340 0.000 0.000 0.240 79 R C 2.537 178.783 176.300 -0.090 0.000 1.139 79 R CA 1.361 57.422 56.100 -0.066 0.000 0.952 79 R CB -0.895 29.433 30.300 0.048 0.000 0.854 79 R HN 0.518 nan 8.270 nan 0.000 0.436 80 A N 1.591 124.395 122.820 -0.026 0.000 1.851 80 A HA -0.188 4.132 4.320 0.000 0.000 0.216 80 A C 2.189 179.761 177.584 -0.020 0.000 1.195 80 A CA 1.204 53.233 52.037 -0.013 0.000 0.622 80 A CB -0.777 18.232 19.000 0.016 0.000 0.831 80 A HN 0.274 nan 8.150 nan 0.000 0.444 81 L N -0.296 120.916 121.223 -0.017 0.000 1.956 81 L HA -0.256 4.084 4.340 0.000 0.000 0.216 81 L C 2.581 179.426 176.870 -0.042 0.000 1.073 81 L CA 2.202 57.052 54.840 0.017 0.000 0.762 81 L CB -0.536 41.526 42.059 0.005 0.000 0.889 81 L HN 0.500 nan 8.230 nan 0.000 0.433 82 I N -0.486 119.964 120.570 -0.199 0.000 2.053 82 I HA -0.403 3.767 4.170 0.000 0.000 0.236 82 I C 2.657 178.721 176.117 -0.090 0.000 1.038 82 I CA 1.815 62.998 61.300 -0.195 0.000 1.304 82 I CB -0.810 36.986 38.000 -0.340 0.000 1.023 82 I HN 0.459 nan 8.210 nan 0.000 0.395 83 E N 1.761 121.907 120.200 -0.089 0.000 2.113 83 E HA -0.344 4.006 4.350 0.000 0.000 0.210 83 E C 2.056 178.652 176.600 -0.007 0.000 1.040 83 E CA 2.325 58.700 56.400 -0.042 0.000 0.847 83 E CB -0.268 29.410 29.700 -0.037 0.000 0.755 83 E HN 0.425 nan 8.360 nan 0.000 0.459 84 K N 0.101 120.510 120.400 0.015 0.000 1.977 84 K HA -0.132 4.188 4.320 0.000 0.000 0.218 84 K C 2.571 179.236 176.600 0.108 0.000 1.051 84 K CA 1.765 58.086 56.287 0.057 0.000 0.953 84 K CB -0.397 32.156 32.500 0.087 0.000 0.727 84 K HN 0.178 nan 8.250 nan 0.000 0.445 85 L N -0.053 121.259 121.223 0.149 0.000 2.447 85 L HA -0.092 4.248 4.340 0.000 0.000 0.225 85 L C 1.190 178.084 176.870 0.042 0.000 1.148 85 L CA 0.938 55.844 54.840 0.111 0.000 0.808 85 L CB -0.463 41.605 42.059 0.014 0.000 0.928 85 L HN 0.811 nan 8.230 nan 0.000 0.448 86 G N 0.258 109.071 108.800 0.021 0.000 2.147 86 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 86 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 86 G C 0.288 175.183 174.900 -0.009 0.000 1.005 86 G CA 0.012 45.115 45.100 0.005 0.000 0.713 86 G HN 0.300 nan 8.290 nan 0.000 0.515 87 I N -0.465 120.090 120.570 -0.025 0.000 2.945 87 I HA 0.509 4.679 4.170 0.000 0.000 0.292 87 I C 1.493 177.593 176.117 -0.029 0.000 1.093 87 I CA -0.374 60.908 61.300 -0.031 0.000 1.336 87 I CB 0.696 38.667 38.000 -0.048 0.000 1.435 87 I HN 0.363 nan 8.210 nan 0.000 0.593 88 R N 1.646 122.138 120.500 -0.013 0.000 4.171 88 R HA -0.068 4.272 4.340 0.000 0.000 0.153 88 R C 0.079 176.382 176.300 0.005 0.000 0.241 88 R CA 0.603 56.703 56.100 -0.000 0.000 0.664 88 R CB -1.879 28.418 30.300 -0.005 0.000 1.067 88 R HN 1.275 nan 8.270 nan 0.000 0.526 89 G N 0.000 108.804 108.800 0.007 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.105 45.100 0.009 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925