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 1lkt_1_C DATA FIRST_RESID 6 DATA SEQUENCE ANVVVSNPRP IFTESRSFKA VANGKIYIGQ IDTDPVNPAN QIPVYIENED DATA SEQUENCE GSHVQITQPL IINAAGKIVY NGQLVKIVTV QGHSMAIYDA NGSQVDYIAN DATA SEQUENCE VLKY 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.585 177.584 0.001 0.000 1.274 6 A CA 0.000 52.038 52.037 0.001 0.000 0.836 6 A CB 0.000 19.001 19.000 0.001 0.000 0.831 7 N N 0.396 119.097 118.700 0.001 0.000 2.227 7 N HA 0.006 nan 4.740 nan 0.000 0.196 7 N C -0.876 174.635 175.510 0.002 0.000 1.142 7 N CA 0.148 53.199 53.050 0.001 0.000 0.887 7 N CB 0.856 39.343 38.487 0.001 0.000 1.022 7 N HN -0.049 8.331 8.380 0.001 0.000 0.500 8 V N 2.243 122.158 119.914 0.002 0.000 2.372 8 V HA 0.012 nan 4.120 nan 0.000 0.261 8 V C -0.788 175.308 176.094 0.003 0.000 1.055 8 V CA -0.491 61.811 62.300 0.003 0.000 0.930 8 V CB -0.825 30.999 31.823 0.003 0.000 1.031 8 V HN -0.633 7.558 8.190 0.002 0.000 0.479 9 V N 8.530 128.446 119.914 0.003 0.000 2.498 9 V HA 0.301 nan 4.120 nan 0.000 0.279 9 V C -0.401 175.695 176.094 0.004 0.000 1.048 9 V CA -0.131 62.170 62.300 0.003 0.000 0.967 9 V CB 1.003 32.828 31.823 0.002 0.000 0.988 9 V HN 0.077 8.269 8.190 0.003 0.000 0.473 10 V N 5.556 125.473 119.914 0.004 0.000 2.614 10 V HA 0.412 nan 4.120 nan 0.000 0.291 10 V C -0.827 175.269 176.094 0.004 0.000 1.049 10 V CA 0.027 62.329 62.300 0.004 0.000 1.038 10 V CB 0.266 32.092 31.823 0.004 0.000 0.980 10 V HN 0.304 8.496 8.190 0.003 0.000 0.481 11 S N 4.268 119.971 115.700 0.005 0.000 2.790 11 S HA 0.173 nan 4.470 nan 0.000 0.292 11 S C -1.826 172.777 174.600 0.005 0.000 1.197 11 S CA -0.829 57.373 58.200 0.004 0.000 0.851 11 S CB 1.289 64.491 63.200 0.003 0.000 1.217 11 S HN 0.096 8.409 8.310 0.005 0.000 0.526 12 N N 0.596 119.298 118.700 0.003 0.000 2.546 12 N HA 0.261 nan 4.740 nan 0.000 0.238 12 N C -1.595 173.915 175.510 -0.000 0.000 0.984 12 N CA -2.014 51.038 53.050 0.002 0.000 0.935 12 N CB 0.672 39.160 38.487 0.001 0.000 1.122 12 N HN 0.391 8.772 8.380 0.002 0.000 0.510 13 P HA -0.008 nan 4.420 nan 0.000 0.225 13 P C -1.023 176.282 177.300 0.008 0.000 1.156 13 P CA 0.471 63.575 63.100 0.008 0.000 0.787 13 P CB 0.527 32.236 31.700 0.014 0.000 0.802 14 R N 1.194 121.699 120.500 0.008 0.000 2.351 14 R HA 0.174 nan 4.340 nan 0.000 0.318 14 R C -1.380 174.910 176.300 -0.016 0.000 1.055 14 R CA -1.364 54.744 56.100 0.014 0.000 0.968 14 R CB -0.253 30.061 30.300 0.022 0.000 0.974 14 R HN -0.245 7.994 8.270 0.008 0.035 0.439 15 P HA 0.095 nan 4.420 nan 0.000 0.275 15 P C -1.687 175.496 177.300 -0.196 0.000 1.228 15 P CA -0.490 62.511 63.100 -0.165 0.000 0.786 15 P CB 0.758 32.340 31.700 -0.197 0.000 0.927 16 I N -0.096 120.269 120.570 -0.341 0.000 2.545 16 I HA 0.418 nan 4.170 nan 0.000 0.292 16 I C -1.535 174.331 176.117 -0.417 0.000 1.040 16 I CA -1.403 59.775 61.300 -0.203 0.000 1.068 16 I CB 2.781 40.727 38.000 -0.091 0.000 1.251 16 I HN -0.231 7.743 8.210 -0.394 0.000 0.424 17 F N 6.490 126.429 119.950 -0.019 0.000 2.449 17 F HA 0.370 nan 4.527 nan 0.000 0.342 17 F C -1.203 174.577 175.800 -0.032 0.000 1.127 17 F CA -1.357 56.631 58.000 -0.020 0.000 0.975 17 F CB 1.973 40.962 39.000 -0.018 0.000 1.146 17 F HN 0.840 9.164 8.300 0.253 0.128 0.444 18 T N -1.086 113.523 114.554 0.093 0.000 2.907 18 T HA 0.496 nan 4.350 nan 0.000 0.290 18 T C -0.793 173.939 174.700 0.054 0.000 1.066 18 T CA -2.811 59.310 62.100 0.035 0.000 1.012 18 T CB 2.659 71.516 68.868 -0.019 0.000 1.184 18 T HN 0.075 8.353 8.240 0.064 0.000 0.522 19 E N 2.295 122.515 120.200 0.033 0.000 2.422 19 E HA 0.032 nan 4.350 nan 0.000 0.260 19 E C 0.870 177.503 176.600 0.055 0.000 1.108 19 E CA 0.340 56.764 56.400 0.041 0.000 0.943 19 E CB 0.631 30.351 29.700 0.033 0.000 0.961 19 E HN 0.411 8.666 8.360 0.006 0.109 0.443 20 S N 1.927 117.654 115.700 0.044 0.000 2.501 20 S HA 0.032 nan 4.470 nan 0.000 0.220 20 S C 0.682 175.312 174.600 0.050 0.000 0.997 20 S CA 1.628 59.856 58.200 0.046 0.000 0.919 20 S CB 0.183 63.403 63.200 0.032 0.000 0.778 20 S HN 0.447 8.777 8.310 0.034 0.000 0.523 21 R N -0.754 119.775 120.500 0.048 0.000 2.446 21 R HA 0.143 nan 4.340 nan 0.000 0.254 21 R C -1.202 175.135 176.300 0.061 0.000 0.918 21 R CA 0.219 56.347 56.100 0.047 0.000 1.069 21 R CB 1.026 31.347 30.300 0.035 0.000 1.194 21 R HN 0.371 8.668 8.270 0.045 0.000 0.534 22 S N -1.816 113.931 115.700 0.078 0.000 2.564 22 S HA 0.230 nan 4.470 nan 0.000 0.274 22 S C -1.407 173.290 174.600 0.163 0.000 1.124 22 S CA -1.747 56.516 58.200 0.105 0.000 0.869 22 S CB 2.819 66.063 63.200 0.074 0.000 1.105 22 S HN -0.845 7.509 8.310 0.072 0.000 0.472 23 F N 3.480 123.437 119.950 0.012 0.000 2.679 23 F HA 0.138 nan 4.527 nan 0.000 0.351 23 F C -1.264 174.544 175.800 0.014 0.000 1.279 23 F CA -0.348 57.660 58.000 0.012 0.000 1.227 23 F CB -0.871 38.135 39.000 0.009 0.000 1.623 23 F HN 0.277 8.751 8.300 0.289 0.000 0.666 24 K N 4.501 124.811 120.400 -0.148 0.000 2.533 24 K HA 0.258 nan 4.320 nan 0.000 0.272 24 K C -2.306 174.200 176.600 -0.157 0.000 0.985 24 K CA -2.063 54.114 56.287 -0.184 0.000 0.876 24 K CB 4.551 37.013 32.500 -0.063 0.000 1.452 24 K HN -0.452 7.742 8.250 -0.051 0.026 0.439 25 A N -0.266 122.474 122.820 -0.134 0.000 2.351 25 A HA 0.436 nan 4.320 nan 0.000 0.257 25 A C 0.531 178.106 177.584 -0.015 0.000 1.087 25 A CA -0.375 51.622 52.037 -0.067 0.000 0.798 25 A CB 0.768 19.733 19.000 -0.057 0.000 1.033 25 A HN 0.311 8.377 8.150 -0.140 0.000 0.488 26 V N 2.204 122.135 119.914 0.029 0.000 1.984 26 V HA -0.070 nan 4.120 nan 0.000 0.272 26 V C -0.801 175.301 176.094 0.014 0.000 1.706 26 V CA -0.993 61.325 62.300 0.031 0.000 1.644 26 V CB -2.335 29.521 31.823 0.054 0.000 1.509 26 V HN 0.129 8.357 8.190 0.063 0.000 0.511 27 A N 2.797 125.618 122.820 0.002 0.000 2.561 27 A HA -0.202 nan 4.320 nan 0.000 0.251 27 A C -0.641 176.939 177.584 -0.006 0.000 1.062 27 A CA 1.068 53.102 52.037 -0.005 0.000 0.761 27 A CB -0.093 18.901 19.000 -0.011 0.000 0.986 27 A HN -0.036 8.041 8.150 -0.004 0.071 0.510 28 N N -0.565 118.126 118.700 -0.014 0.000 2.735 28 N HA -0.511 nan 4.740 nan 0.000 0.248 28 N C -0.538 174.960 175.510 -0.020 0.000 1.083 28 N CA 1.305 54.343 53.050 -0.021 0.000 0.703 28 N CB -1.230 37.248 38.487 -0.015 0.000 1.005 28 N HN 0.037 8.302 8.380 -0.015 0.105 0.550 29 G N -3.490 105.294 108.800 -0.027 0.000 2.525 29 G HA2 0.384 nan 3.960 nan 0.000 0.287 29 G HA3 0.384 nan 3.960 nan 0.000 0.287 29 G C -1.875 172.984 174.900 -0.068 0.000 1.350 29 G CA -0.535 44.554 45.100 -0.017 0.000 1.039 29 G HN -0.402 7.850 8.290 -0.032 0.019 0.513 30 K N -2.166 118.195 120.400 -0.064 0.000 2.464 30 K HA 0.766 nan 4.320 nan 0.000 0.253 30 K C -1.478 174.977 176.600 -0.242 0.000 0.933 30 K CA -0.937 55.226 56.287 -0.207 0.000 0.801 30 K CB 4.575 36.925 32.500 -0.251 0.000 1.271 30 K HN 0.267 8.532 8.250 0.025 0.000 0.430 31 I N 1.869 122.200 120.570 -0.398 0.000 2.433 31 I HA 0.647 nan 4.170 nan 0.000 0.292 31 I C -1.345 174.547 176.117 -0.375 0.000 1.001 31 I CA -1.160 59.960 61.300 -0.300 0.000 1.119 31 I CB 2.654 40.439 38.000 -0.358 0.000 1.289 31 I HN 0.735 8.582 8.210 -0.427 0.107 0.438 32 Y N 5.906 126.211 120.300 0.008 0.000 2.364 32 Y HA 0.301 nan 4.550 nan 0.000 0.340 32 Y C -1.472 174.425 175.900 -0.006 0.000 0.975 32 Y CA -1.325 56.776 58.100 0.002 0.000 1.089 32 Y CB 2.666 41.157 38.460 0.051 0.000 1.192 32 Y HN 0.358 8.783 8.280 0.243 0.000 0.454 33 I N 2.113 122.730 120.570 0.079 0.000 2.404 33 I HA 0.562 nan 4.170 nan 0.000 0.293 33 I C -0.676 175.463 176.117 0.038 0.000 0.992 33 I CA -2.120 59.163 61.300 -0.028 0.000 1.149 33 I CB 1.832 39.686 38.000 -0.245 0.000 1.315 33 I HN 0.490 8.867 8.210 0.054 -0.135 0.446 34 G N 3.602 112.457 108.800 0.092 0.000 2.782 34 G HA2 0.479 nan 3.960 nan 0.000 0.304 34 G HA3 0.479 nan 3.960 nan 0.000 0.304 34 G C -1.513 173.459 174.900 0.119 0.000 1.315 34 G CA -0.267 44.891 45.100 0.096 0.000 0.791 34 G HN 0.369 8.738 8.290 0.131 0.000 0.519 35 Q N -0.212 119.644 119.800 0.094 0.000 2.386 35 Q HA -0.141 nan 4.340 nan 0.000 0.282 35 Q C 0.762 176.824 176.000 0.103 0.000 1.050 35 Q CA 0.087 55.943 55.803 0.088 0.000 0.918 35 Q CB 0.604 29.381 28.738 0.065 0.000 1.266 35 Q HN 0.346 8.565 8.270 0.079 0.099 0.423 36 I N 2.995 123.616 120.570 0.085 0.000 2.845 36 I HA -0.485 nan 4.170 nan 0.000 0.296 36 I C 0.125 176.294 176.117 0.087 0.000 1.216 36 I CA 2.192 63.533 61.300 0.069 0.000 1.438 36 I CB -0.073 37.951 38.000 0.040 0.000 1.342 36 I HN 0.275 8.530 8.210 0.075 0.000 0.577 37 D N 1.797 122.264 120.400 0.111 0.000 2.837 37 D HA -0.400 nan 4.640 nan 0.000 0.230 37 D C -1.048 175.353 176.300 0.168 0.000 1.152 37 D CA 1.305 55.398 54.000 0.154 0.000 0.736 37 D CB -1.352 39.508 40.800 0.099 0.000 1.084 37 D HN 0.431 8.746 8.370 0.089 0.109 0.429 38 T N -6.627 108.046 114.554 0.199 0.000 2.864 38 T HA 0.251 nan 4.350 nan 0.000 0.289 38 T C -2.347 172.454 174.700 0.168 0.000 1.082 38 T CA -2.178 60.002 62.100 0.133 0.000 1.009 38 T CB 3.748 72.667 68.868 0.084 0.000 1.234 38 T HN -0.622 7.732 8.240 0.230 0.024 0.526 39 D N -0.083 120.346 120.400 0.049 0.000 2.393 39 D HA 0.483 nan 4.640 nan 0.000 0.232 39 D C -0.055 176.263 176.300 0.030 0.000 1.192 39 D CA -3.080 50.921 54.000 0.002 0.000 0.882 39 D CB 0.508 41.258 40.800 -0.084 0.000 1.038 39 D HN 0.086 8.466 8.370 0.018 0.000 0.499 40 P HA -0.114 nan 4.420 nan 0.000 0.222 40 P C -0.049 177.198 177.300 -0.088 0.000 1.147 40 P CA 1.157 64.308 63.100 0.086 0.000 0.790 40 P CB 0.076 31.905 31.700 0.215 0.000 0.780 41 V N -3.816 115.919 119.914 -0.299 0.000 2.407 41 V HA -0.275 nan 4.120 nan 0.000 0.248 41 V C 0.626 176.484 176.094 -0.394 0.000 1.055 41 V CA 1.650 63.503 62.300 -0.744 0.000 1.049 41 V CB -0.679 30.733 31.823 -0.685 0.000 0.662 41 V HN -0.679 7.551 8.190 -0.162 -0.137 0.455 42 N N 0.503 119.079 118.700 -0.206 0.000 2.452 42 N HA 0.186 nan 4.740 nan 0.000 0.266 42 N C -0.665 174.800 175.510 -0.075 0.000 1.175 42 N CA -2.644 50.333 53.050 -0.122 0.000 0.945 42 N CB 1.046 39.485 38.487 -0.080 0.000 1.063 42 N HN -0.690 7.564 8.380 -0.168 0.025 0.472 43 P HA -0.208 nan 4.420 nan 0.000 0.218 43 P C 0.299 177.589 177.300 -0.016 0.000 1.146 43 P CA 2.414 65.498 63.100 -0.026 0.000 0.813 43 P CB 0.143 31.829 31.700 -0.024 0.000 0.778 44 A N -3.118 119.690 122.820 -0.020 0.000 2.172 44 A HA -0.142 nan 4.320 nan 0.000 0.216 44 A C 1.145 178.728 177.584 -0.002 0.000 1.154 44 A CA 2.118 54.149 52.037 -0.011 0.000 0.701 44 A CB -0.599 18.393 19.000 -0.013 0.000 0.789 44 A HN -0.056 8.368 8.150 -0.030 -0.292 0.465 45 N N -4.398 114.301 118.700 -0.000 0.000 2.220 45 N HA 0.238 nan 4.740 nan 0.000 0.195 45 N C -1.188 174.339 175.510 0.029 0.000 1.123 45 N CA -0.172 52.889 53.050 0.018 0.000 0.874 45 N CB 1.161 39.662 38.487 0.024 0.000 0.995 45 N HN 0.015 8.216 8.380 -0.010 0.173 0.498 46 Q N -0.552 119.260 119.800 0.019 0.000 2.394 46 Q HA 0.046 nan 4.340 nan 0.000 0.248 46 Q C -0.633 175.369 176.000 0.003 0.000 0.992 46 Q CA 0.883 56.698 55.803 0.020 0.000 0.888 46 Q CB 0.890 29.641 28.738 0.021 0.000 1.257 46 Q HN -0.684 7.481 8.270 0.008 0.110 0.462 47 I N -3.598 116.964 120.570 -0.013 0.000 3.002 47 I HA 0.477 nan 4.170 nan 0.000 0.310 47 I C -2.430 173.630 176.117 -0.094 0.000 1.087 47 I CA -3.826 57.458 61.300 -0.027 0.000 1.017 47 I CB 0.794 38.798 38.000 0.008 0.000 1.226 47 I HN -0.338 7.862 8.210 -0.017 0.000 0.443 48 P HA 0.019 nan 4.420 nan 0.000 0.266 48 P C -1.550 175.473 177.300 -0.463 0.000 1.195 48 P CA 0.216 63.122 63.100 -0.322 0.000 0.768 48 P CB 0.189 31.709 31.700 -0.300 0.000 0.838 49 V N -4.397 115.154 119.914 -0.606 0.000 2.656 49 V HA 0.776 nan 4.120 nan 0.000 0.307 49 V C -1.507 174.197 176.094 -0.650 0.000 1.051 49 V CA -2.202 59.807 62.300 -0.484 0.000 0.893 49 V CB 2.017 33.672 31.823 -0.281 0.000 0.999 49 V HN 0.142 7.993 8.190 -0.565 0.000 0.426 50 Y N 2.425 122.677 120.300 -0.080 0.000 2.485 50 Y HA 0.672 nan 4.550 nan 0.000 0.345 50 Y C -0.541 175.355 175.900 -0.006 0.000 0.998 50 Y CA -2.476 55.594 58.100 -0.049 0.000 1.059 50 Y CB 3.976 42.410 38.460 -0.043 0.000 1.234 50 Y HN 0.507 8.768 8.280 -0.031 0.000 0.461 51 I N 1.584 122.234 120.570 0.134 0.000 2.342 51 I HA 0.113 nan 4.170 nan 0.000 0.291 51 I C -1.256 174.960 176.117 0.165 0.000 1.010 51 I CA -0.167 61.180 61.300 0.078 0.000 1.308 51 I CB 1.187 39.172 38.000 -0.026 0.000 1.400 51 I HN 0.601 8.773 8.210 0.110 0.104 0.488 52 E N 8.501 128.790 120.200 0.148 0.000 2.081 52 E HA 0.189 nan 4.350 nan 0.000 0.276 52 E C -0.900 175.679 176.600 -0.035 0.000 0.950 52 E CA -1.464 54.962 56.400 0.045 0.000 0.776 52 E CB 1.148 30.910 29.700 0.104 0.000 1.094 52 E HN 0.243 8.678 8.360 0.125 0.000 0.402 53 N N 7.464 126.110 118.700 -0.090 0.000 2.424 53 N HA -0.019 nan 4.740 nan 0.000 0.257 53 N C 1.377 176.848 175.510 -0.066 0.000 1.250 53 N CA 0.392 53.410 53.050 -0.054 0.000 0.946 53 N CB 0.752 39.210 38.487 -0.049 0.000 1.175 53 N HN 0.361 8.651 8.380 -0.150 0.000 0.477 54 E N 1.855 122.035 120.200 -0.034 0.000 2.118 54 E HA -0.369 nan 4.350 nan 0.000 0.195 54 E C 0.432 177.006 176.600 -0.043 0.000 0.992 54 E CA 2.986 59.370 56.400 -0.028 0.000 0.804 54 E CB -0.124 29.568 29.700 -0.013 0.000 0.741 54 E HN 0.374 8.723 8.360 -0.018 0.000 0.458 55 D N -3.459 116.912 120.400 -0.049 0.000 2.265 55 D HA -0.209 nan 4.640 nan 0.000 0.208 55 D C 0.848 177.098 176.300 -0.082 0.000 0.977 55 D CA 0.609 54.577 54.000 -0.054 0.000 0.871 55 D CB 0.240 41.011 40.800 -0.049 0.000 0.925 55 D HN -0.028 8.298 8.370 -0.042 0.019 0.485 56 G N -0.745 107.977 108.800 -0.130 0.000 2.213 56 G HA2 -0.367 nan 3.960 nan 0.000 0.236 56 G HA3 -0.367 nan 3.960 nan 0.000 0.236 56 G C -0.425 174.273 174.900 -0.337 0.000 0.991 56 G CA -0.184 44.803 45.100 -0.188 0.000 0.629 56 G HN 0.154 8.176 8.290 -0.130 0.190 0.517 57 S N 0.192 115.739 115.700 -0.255 0.000 2.608 57 S HA 0.030 nan 4.470 nan 0.000 0.261 57 S C -1.645 172.727 174.600 -0.381 0.000 1.314 57 S CA -0.060 57.998 58.200 -0.235 0.000 0.992 57 S CB 1.267 64.411 63.200 -0.094 0.000 0.935 57 S HN -0.574 7.663 8.310 -0.169 -0.028 0.564 58 H N -1.133 117.916 119.070 -0.036 0.000 2.679 58 H HA 0.431 nan 4.556 nan 0.000 0.360 58 H C -1.524 173.826 175.328 0.037 0.000 1.105 58 H CA -0.413 55.625 56.048 -0.017 0.000 1.196 58 H CB 2.799 32.477 29.762 -0.141 0.000 1.636 58 H HN 0.070 8.356 8.280 0.011 0.000 0.531 59 V N 4.869 124.905 119.914 0.203 0.000 2.443 59 V HA 0.333 nan 4.120 nan 0.000 0.293 59 V C -2.126 174.050 176.094 0.138 0.000 1.021 59 V CA -2.067 60.314 62.300 0.135 0.000 0.848 59 V CB 2.891 34.742 31.823 0.046 0.000 0.998 59 V HN 0.473 8.784 8.190 0.202 0.000 0.424 60 Q N 8.950 128.858 119.800 0.180 0.000 2.300 60 Q HA 0.228 nan 4.340 nan 0.000 0.280 60 Q C -0.932 174.982 176.000 -0.144 0.000 1.033 60 Q CA 0.819 56.608 55.803 -0.023 0.000 0.903 60 Q CB 0.555 29.273 28.738 -0.033 0.000 1.195 60 Q HN 0.340 8.736 8.270 0.211 0.000 0.386 61 I N 1.152 121.571 120.570 -0.252 0.000 3.170 61 I HA 0.537 nan 4.170 nan 0.000 0.312 61 I C -1.534 174.461 176.117 -0.204 0.000 1.085 61 I CA -2.016 59.116 61.300 -0.279 0.000 0.999 61 I CB 2.600 40.304 38.000 -0.493 0.000 1.233 61 I HN 0.110 8.134 8.210 -0.311 0.000 0.467 62 T N 0.256 114.730 114.554 -0.133 0.000 2.934 62 T HA 0.167 nan 4.350 nan 0.000 0.283 62 T C -0.576 174.071 174.700 -0.088 0.000 1.005 62 T CA -0.686 61.363 62.100 -0.085 0.000 1.041 62 T CB 0.575 69.426 68.868 -0.029 0.000 1.042 62 T HN -0.095 8.077 8.240 -0.113 0.000 0.505 63 Q N 2.117 121.872 119.800 -0.074 0.000 2.215 63 Q HA 0.537 nan 4.340 nan 0.000 0.256 63 Q C -1.765 174.191 176.000 -0.073 0.000 0.972 63 Q CA -2.726 53.024 55.803 -0.088 0.000 0.889 63 Q CB 1.217 29.931 28.738 -0.041 0.000 1.281 63 Q HN 0.133 8.369 8.270 -0.056 0.000 0.456 64 P HA 0.392 nan 4.420 nan 0.000 0.278 64 P C -1.640 175.489 177.300 -0.285 0.000 1.266 64 P CA -0.545 62.295 63.100 -0.433 0.000 0.807 64 P CB 1.264 32.374 31.700 -0.984 0.000 1.094 65 L N -1.070 119.973 121.223 -0.300 0.000 2.349 65 L HA 0.149 nan 4.340 nan 0.000 0.275 65 L C 0.137 176.880 176.870 -0.211 0.000 1.115 65 L CA -0.221 54.495 54.840 -0.206 0.000 0.820 65 L CB 0.441 42.369 42.059 -0.219 0.000 1.135 65 L HN 0.380 8.282 8.230 -0.372 0.105 0.445 66 I N 1.983 122.480 120.570 -0.122 0.000 2.353 66 I HA 0.308 nan 4.170 nan 0.000 0.293 66 I C -1.250 174.806 176.117 -0.102 0.000 0.992 66 I CA -2.354 58.882 61.300 -0.107 0.000 1.268 66 I CB 0.080 38.045 38.000 -0.057 0.000 1.387 66 I HN 0.467 8.640 8.210 -0.062 0.000 0.478 67 I N 5.762 126.265 120.570 -0.111 0.000 2.336 67 I HA 0.198 nan 4.170 nan 0.000 0.292 67 I C -0.922 175.175 176.117 -0.033 0.000 0.991 67 I CA -1.043 60.209 61.300 -0.081 0.000 1.227 67 I CB 0.717 38.654 38.000 -0.104 0.000 1.366 67 I HN -0.159 7.983 8.210 -0.114 0.000 0.466 68 N N 7.917 126.613 118.700 -0.007 0.000 2.374 68 N HA 0.049 nan 4.740 nan 0.000 0.284 68 N C 0.912 176.420 175.510 -0.003 0.000 1.280 68 N CA -0.055 52.991 53.050 -0.007 0.000 0.963 68 N CB 0.851 39.337 38.487 -0.002 0.000 1.141 68 N HN 0.562 8.947 8.380 0.007 0.000 0.565 69 A N -3.485 119.331 122.820 -0.007 0.000 2.121 69 A HA -0.106 nan 4.320 nan 0.000 0.218 69 A C -0.139 177.437 177.584 -0.013 0.000 1.154 69 A CA 2.526 54.556 52.037 -0.011 0.000 0.679 69 A CB -0.845 18.147 19.000 -0.014 0.000 0.795 69 A HN 0.480 8.624 8.150 -0.009 0.000 0.458 70 A N -5.104 117.714 122.820 -0.004 0.000 2.251 70 A HA -0.013 nan 4.320 nan 0.000 0.209 70 A C 0.613 178.202 177.584 0.009 0.000 1.187 70 A CA -0.215 51.819 52.037 -0.006 0.000 0.823 70 A CB -0.588 18.413 19.000 0.002 0.000 0.846 70 A HN -0.266 7.998 8.150 0.002 -0.113 0.486 71 G N -3.259 105.562 108.800 0.034 0.000 2.136 71 G HA2 -0.380 nan 3.960 nan 0.000 0.242 71 G HA3 -0.380 nan 3.960 nan 0.000 0.242 71 G C -1.468 173.550 174.900 0.197 0.000 0.989 71 G CA 0.202 45.359 45.100 0.095 0.000 0.682 71 G HN -0.402 7.720 8.290 0.024 0.182 0.522 72 K N -1.748 118.734 120.400 0.137 0.000 2.203 72 K HA 0.440 nan 4.320 nan 0.000 0.251 72 K C -0.844 175.830 176.600 0.123 0.000 0.944 72 K CA -2.110 54.281 56.287 0.174 0.000 0.829 72 K CB 2.105 34.664 32.500 0.099 0.000 1.125 72 K HN -0.592 7.671 8.250 0.080 0.035 0.430 73 I N 1.364 122.020 120.570 0.144 0.000 2.692 73 I HA 0.364 nan 4.170 nan 0.000 0.284 73 I C -0.905 175.246 176.117 0.057 0.000 1.159 73 I CA 1.340 62.666 61.300 0.043 0.000 1.423 73 I CB 0.232 38.255 38.000 0.038 0.000 1.380 73 I HN 0.326 8.685 8.210 0.249 0.000 0.580 74 V N 5.921 125.862 119.914 0.045 0.000 3.087 74 V HA 0.613 nan 4.120 nan 0.000 0.306 74 V C -2.910 173.257 176.094 0.122 0.000 1.187 74 V CA -1.770 60.569 62.300 0.065 0.000 0.999 74 V CB 4.308 36.145 31.823 0.024 0.000 1.049 74 V HN 0.083 8.286 8.190 0.021 0.000 0.431 75 Y N 5.818 126.108 120.300 -0.016 0.000 2.442 75 Y HA 0.234 nan 4.550 nan 0.000 0.330 75 Y C -1.636 174.257 175.900 -0.012 0.000 1.100 75 Y CA -0.608 57.480 58.100 -0.019 0.000 1.034 75 Y CB 3.037 41.487 38.460 -0.016 0.000 1.285 75 Y HN 0.576 8.939 8.280 0.139 0.000 0.440 76 N N 7.229 125.543 118.700 -0.643 0.000 2.740 76 N HA -0.265 nan 4.740 nan 0.000 0.248 76 N C -0.804 174.615 175.510 -0.152 0.000 1.062 76 N CA 1.069 53.887 53.050 -0.388 0.000 0.704 76 N CB -0.889 37.460 38.487 -0.229 0.000 0.968 76 N HN 0.876 8.678 8.380 -0.963 0.000 0.547 77 G N -4.945 103.777 108.800 -0.131 0.000 2.187 77 G HA2 -0.374 nan 3.960 nan 0.000 0.261 77 G HA3 -0.374 nan 3.960 nan 0.000 0.261 77 G C -1.749 173.137 174.900 -0.024 0.000 1.000 77 G CA 0.312 45.373 45.100 -0.064 0.000 0.718 77 G HN 0.254 8.428 8.290 -0.176 0.011 0.519 78 Q N -3.486 116.315 119.800 0.001 0.000 2.389 78 Q HA 0.271 nan 4.340 nan 0.000 0.277 78 Q C -1.335 174.695 176.000 0.051 0.000 1.082 78 Q CA -2.104 53.715 55.803 0.026 0.000 0.810 78 Q CB 3.048 31.805 28.738 0.032 0.000 1.374 78 Q HN -0.379 7.722 8.270 0.001 0.170 0.422 79 L N 2.098 123.347 121.223 0.044 0.000 2.499 79 L HA 0.097 nan 4.340 nan 0.000 0.273 79 L C -0.284 176.626 176.870 0.065 0.000 1.195 79 L CA 0.979 55.851 54.840 0.054 0.000 0.882 79 L CB -0.508 41.577 42.059 0.044 0.000 1.133 79 L HN 0.296 8.546 8.230 0.034 0.000 0.483 80 V N -1.427 118.533 119.914 0.077 0.000 3.040 80 V HA 0.428 nan 4.120 nan 0.000 0.312 80 V C -1.792 174.345 176.094 0.072 0.000 1.115 80 V CA -3.341 59.005 62.300 0.075 0.000 0.998 80 V CB 2.515 34.392 31.823 0.090 0.000 1.042 80 V HN -0.430 7.808 8.190 0.080 0.000 0.433 81 K N 2.875 123.315 120.400 0.067 0.000 2.240 81 K HA 0.344 nan 4.320 nan 0.000 0.271 81 K C -1.326 175.324 176.600 0.083 0.000 1.018 81 K CA -1.069 55.264 56.287 0.076 0.000 0.874 81 K CB 1.221 33.762 32.500 0.069 0.000 1.098 81 K HN 0.312 8.599 8.250 0.060 0.000 0.458 82 I N 3.793 124.413 120.570 0.083 0.000 2.412 82 I HA 0.644 nan 4.170 nan 0.000 0.296 82 I C -0.425 175.748 176.117 0.094 0.000 0.987 82 I CA -1.516 59.825 61.300 0.068 0.000 1.180 82 I CB 0.730 38.736 38.000 0.011 0.000 1.340 82 I HN 0.095 8.360 8.210 0.092 0.000 0.455 83 V N 1.335 121.320 119.914 0.119 0.000 3.078 83 V HA 0.716 nan 4.120 nan 0.000 0.311 83 V C -2.124 174.058 176.094 0.145 0.000 1.138 83 V CA -1.847 60.533 62.300 0.133 0.000 1.007 83 V CB 4.130 36.039 31.823 0.143 0.000 1.045 83 V HN 0.769 9.040 8.190 0.136 0.000 0.432 84 T N -3.800 110.839 114.554 0.142 0.000 2.901 84 T HA 0.498 nan 4.350 nan 0.000 0.293 84 T C -0.223 174.565 174.700 0.148 0.000 1.084 84 T CA -0.958 61.236 62.100 0.157 0.000 1.008 84 T CB 2.890 71.827 68.868 0.116 0.000 1.170 84 T HN -0.366 7.964 8.240 0.150 0.000 0.509 85 V N -0.487 119.516 119.914 0.149 0.000 2.323 85 V HA -0.193 nan 4.120 nan 0.000 0.244 85 V C -0.072 176.067 176.094 0.075 0.000 1.041 85 V CA 2.621 64.968 62.300 0.078 0.000 1.025 85 V CB -0.108 31.759 31.823 0.074 0.000 0.656 85 V HN 0.637 8.939 8.190 0.187 0.000 0.451 86 Q N -1.441 118.420 119.800 0.101 0.000 2.712 86 Q HA 0.250 nan 4.340 nan 0.000 0.267 86 Q C -0.061 176.004 176.000 0.109 0.000 1.062 86 Q CA -1.777 54.075 55.803 0.082 0.000 0.888 86 Q CB 1.519 30.294 28.738 0.062 0.000 1.374 86 Q HN -0.504 7.839 8.270 0.122 0.000 0.498 87 G N -2.711 106.107 108.800 0.029 0.000 2.699 87 G HA2 -0.100 nan 3.960 nan 0.000 0.246 87 G HA3 -0.100 nan 3.960 nan 0.000 0.246 87 G C -1.344 173.558 174.900 0.003 0.000 1.219 87 G CA -0.264 44.788 45.100 -0.081 0.000 0.866 87 G HN 0.224 8.527 8.290 0.021 0.000 0.572 88 H N -7.058 112.023 119.070 0.017 0.000 3.014 88 H HA 0.324 nan 4.556 nan 0.000 0.337 88 H C -1.665 173.659 175.328 -0.007 0.000 1.320 88 H CA -1.529 54.528 56.048 0.016 0.000 1.128 88 H CB 2.161 31.936 29.762 0.021 0.000 1.862 88 H HN -0.268 7.694 8.280 -0.530 0.000 0.536 89 S N -1.693 114.114 115.700 0.178 0.000 2.646 89 S HA 0.753 nan 4.470 nan 0.000 0.276 89 S C -1.037 173.641 174.600 0.130 0.000 1.222 89 S CA -1.444 56.784 58.200 0.047 0.000 1.014 89 S CB 1.843 65.108 63.200 0.109 0.000 0.991 89 S HN 0.426 8.744 8.310 0.203 0.114 0.533 90 M N 0.778 120.367 119.600 -0.018 0.000 2.324 90 M HA 0.548 nan 4.480 nan 0.000 0.288 90 M C -2.998 173.360 176.300 0.096 0.000 1.097 90 M CA -0.332 55.020 55.300 0.088 0.000 0.928 90 M CB 4.148 36.817 32.600 0.114 0.000 1.648 90 M HN 0.775 8.778 8.290 -0.300 0.107 0.460 91 A N 5.926 128.909 122.820 0.271 0.000 2.343 91 A HA 0.976 nan 4.320 nan 0.000 0.316 91 A C -2.558 175.194 177.584 0.279 0.000 1.104 91 A CA -1.759 50.491 52.037 0.354 0.000 0.768 91 A CB 2.879 22.198 19.000 0.531 0.000 1.213 91 A HN 0.700 9.020 8.150 0.283 0.000 0.456 92 I N 2.604 123.227 120.570 0.088 0.000 2.404 92 I HA 0.685 nan 4.170 nan 0.000 0.293 92 I C -1.587 174.465 176.117 -0.108 0.000 0.992 92 I CA -0.963 60.364 61.300 0.045 0.000 1.149 92 I CB 2.156 40.169 38.000 0.022 0.000 1.315 92 I HN 0.780 8.897 8.210 0.021 0.106 0.446 93 Y N 6.392 126.735 120.300 0.073 0.000 2.446 93 Y HA 0.484 nan 4.550 nan 0.000 0.345 93 Y C -1.022 174.896 175.900 0.031 0.000 0.984 93 Y CA -1.407 56.739 58.100 0.077 0.000 1.058 93 Y CB 3.234 41.777 38.460 0.138 0.000 1.220 93 Y HN 0.732 9.167 8.280 0.258 0.000 0.455 94 D N 1.078 121.560 120.400 0.138 0.000 2.433 94 D HA 0.240 nan 4.640 nan 0.000 0.255 94 D C 0.896 177.251 176.300 0.092 0.000 1.226 94 D CA -1.918 52.132 54.000 0.083 0.000 1.015 94 D CB 0.708 41.538 40.800 0.050 0.000 1.091 94 D HN 0.689 9.132 8.370 0.121 0.000 0.527 95 A N -2.159 120.692 122.820 0.051 0.000 2.032 95 A HA -0.327 nan 4.320 nan 0.000 0.221 95 A C 0.724 178.335 177.584 0.046 0.000 1.165 95 A CA 2.708 54.768 52.037 0.037 0.000 0.645 95 A CB -0.450 18.562 19.000 0.019 0.000 0.807 95 A HN 0.545 8.717 8.150 0.038 0.000 0.453 96 N N -2.683 116.051 118.700 0.057 0.000 2.313 96 N HA -0.023 nan 4.740 nan 0.000 0.207 96 N C 0.349 175.908 175.510 0.082 0.000 1.141 96 N CA -0.327 52.756 53.050 0.055 0.000 0.830 96 N CB 0.170 38.683 38.487 0.044 0.000 1.008 96 N HN -0.789 7.733 8.380 0.059 -0.107 0.481 97 G N -1.012 107.864 108.800 0.126 0.000 2.155 97 G HA2 -0.469 nan 3.960 nan 0.000 0.257 97 G HA3 -0.469 nan 3.960 nan 0.000 0.257 97 G C -0.933 174.146 174.900 0.299 0.000 0.983 97 G CA 0.528 45.739 45.100 0.184 0.000 0.676 97 G HN 0.038 8.242 8.290 0.128 0.162 0.528 98 S N 0.382 116.215 115.700 0.221 0.000 2.525 98 S HA 0.097 nan 4.470 nan 0.000 0.278 98 S C -0.822 173.797 174.600 0.032 0.000 1.234 98 S CA -0.781 57.503 58.200 0.139 0.000 1.058 98 S CB 1.261 64.499 63.200 0.063 0.000 0.983 98 S HN -0.182 8.506 8.310 0.171 -0.276 0.495 99 Q N 6.505 126.212 119.800 -0.155 0.000 2.286 99 Q HA 0.039 nan 4.340 nan 0.000 0.267 99 Q C -0.568 175.278 176.000 -0.257 0.000 1.028 99 Q CA 0.968 56.435 55.803 -0.560 0.000 0.901 99 Q CB 0.484 28.896 28.738 -0.543 0.000 1.183 99 Q HN 0.497 8.746 8.270 -0.035 0.000 0.392 100 V N 6.716 126.490 119.914 -0.234 0.000 2.599 100 V HA 0.090 nan 4.120 nan 0.000 0.245 100 V C -0.742 175.318 176.094 -0.056 0.000 1.046 100 V CA 1.560 63.807 62.300 -0.088 0.000 1.065 100 V CB 0.670 32.471 31.823 -0.036 0.000 0.703 100 V HN 0.984 8.854 8.190 -0.344 0.114 0.464 101 D N -3.100 117.259 120.400 -0.068 0.000 2.694 101 D HA 0.202 nan 4.640 nan 0.000 0.260 101 D C -3.112 173.226 176.300 0.064 0.000 1.250 101 D CA -0.030 53.971 54.000 0.001 0.000 0.763 101 D CB 3.678 44.482 40.800 0.007 0.000 1.311 101 D HN -0.672 7.616 8.370 -0.137 0.000 0.420 102 Y N -0.407 119.863 120.300 -0.050 0.000 2.399 102 Y HA 0.496 nan 4.550 nan 0.000 0.327 102 Y C -2.028 173.862 175.900 -0.017 0.000 1.111 102 Y CA -1.031 57.057 58.100 -0.020 0.000 1.047 102 Y CB 2.555 41.006 38.460 -0.015 0.000 1.259 102 Y HN -0.044 8.298 8.280 0.104 0.000 0.434 103 I N 7.597 127.767 120.570 -0.666 0.000 2.390 103 I HA 0.267 nan 4.170 nan 0.000 0.283 103 I C -0.642 175.011 176.117 -0.774 0.000 1.016 103 I CA -1.274 59.701 61.300 -0.540 0.000 1.151 103 I CB 0.393 38.172 38.000 -0.368 0.000 1.293 103 I HN 1.003 8.741 8.210 -0.605 0.109 0.458 104 A N 8.281 130.700 122.820 -0.669 0.000 1.972 104 A HA -0.267 nan 4.320 nan 0.000 0.219 104 A C -0.930 176.572 177.584 -0.137 0.000 1.169 104 A CA 3.072 54.892 52.037 -0.361 0.000 0.635 104 A CB 0.256 19.281 19.000 0.042 0.000 0.810 104 A HN 0.597 8.501 8.150 -0.411 0.000 0.446 105 N N -4.546 114.093 118.700 -0.102 0.000 2.594 105 N HA 0.123 nan 4.740 nan 0.000 0.280 105 N C 0.325 175.799 175.510 -0.059 0.000 1.156 105 N CA -1.020 51.993 53.050 -0.061 0.000 0.831 105 N CB 1.331 39.810 38.487 -0.013 0.000 1.379 105 N HN -0.592 7.718 8.380 -0.096 0.012 0.536 106 V N 7.267 127.093 119.914 -0.147 0.000 2.392 106 V HA -0.370 nan 4.120 nan 0.000 0.249 106 V C 1.041 177.091 176.094 -0.072 0.000 1.059 106 V CA 4.027 66.237 62.300 -0.150 0.000 1.051 106 V CB -0.372 31.230 31.823 -0.368 0.000 0.658 106 V HN 0.769 8.840 8.190 -0.198 0.000 0.455 107 L N -1.661 119.502 121.223 -0.100 0.000 2.046 107 L HA -0.266 nan 4.340 nan 0.000 0.208 107 L C 1.277 178.144 176.870 -0.006 0.000 1.077 107 L CA 2.508 57.317 54.840 -0.050 0.000 0.747 107 L CB -0.421 41.605 42.059 -0.054 0.000 0.896 107 L HN -0.214 7.908 8.230 -0.146 0.020 0.432 108 K N -3.110 117.294 120.400 0.006 0.000 2.103 108 K HA -0.245 nan 4.320 nan 0.000 0.204 108 K C 0.601 177.213 176.600 0.020 0.000 1.052 108 K CA 1.623 57.916 56.287 0.010 0.000 0.945 108 K CB 0.300 32.807 32.500 0.012 0.000 0.722 108 K HN -0.599 7.650 8.250 -0.001 0.000 0.443 109 Y N 0.000 120.269 120.300 -0.051 0.000 2.660 109 Y HA 0.000 nan 4.550 nan 0.000 0.201 109 Y CA 0.000 58.075 58.100 -0.043 0.000 1.940 109 Y CB 0.000 38.430 38.460 -0.051 0.000 1.050 109 Y HN 0.000 8.379 8.280 0.166 0.000 0.758