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 1bcc_1_G DATA FIRST_RESID 2 DATA SEQUENCE RQFGHLTRVR HLITYSLSPF EQRPFPHYFS KGVPNVWRRL RACILRVAPP DATA SEQUENCE FLAFYLLYTW GTQEFEKSKR KNPAAYVN 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 R HA 0.000 nan 4.340 nan 0.000 0.000 2 R C 0.000 176.266 176.300 -0.056 0.000 0.000 2 R CA 0.000 56.082 56.100 -0.030 0.000 0.000 2 R CB 0.000 30.287 30.300 -0.022 0.000 0.000 3 Q N 1.077 120.859 119.800 -0.030 0.000 2.823 3 Q HA 0.938 5.278 4.340 -0.000 0.000 0.230 3 Q C -0.689 175.341 176.000 0.050 0.000 1.026 3 Q CA -0.527 55.247 55.803 -0.048 0.000 0.940 3 Q CB 0.756 29.490 28.738 -0.007 0.000 1.382 3 Q HN 1.038 nan 8.270 nan 0.000 0.502 4 F N 0.612 120.556 119.950 -0.010 0.000 2.411 4 F HA 0.562 5.089 4.527 -0.000 0.000 0.350 4 F C 1.349 177.142 175.800 -0.012 0.000 1.114 4 F CA 0.154 58.148 58.000 -0.011 0.000 1.135 4 F CB 1.078 40.071 39.000 -0.011 0.000 1.120 4 F HN 0.919 nan 8.300 nan 0.000 0.495 5 G N 1.576 110.493 108.800 0.196 0.000 2.227 5 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.168 5 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.168 5 G C -0.009 174.921 174.900 0.049 0.000 1.006 5 G CA 0.035 45.172 45.100 0.063 0.000 0.684 5 G HN 1.375 nan 8.290 nan 0.000 0.489 6 H N -0.598 118.516 119.070 0.074 0.000 3.038 6 H HA 0.705 5.261 4.556 -0.000 0.000 0.238 6 H C 1.475 176.831 175.328 0.046 0.000 1.246 6 H CA 0.626 56.700 56.048 0.044 0.000 0.966 6 H CB -0.222 29.560 29.762 0.035 0.000 2.394 6 H HN 0.178 nan 8.280 nan 0.000 0.633 7 L N 0.249 121.510 121.223 0.065 0.000 2.102 7 L HA 0.449 4.789 4.340 -0.000 0.000 0.202 7 L C 1.464 178.351 176.870 0.029 0.000 1.076 7 L CA 2.351 57.227 54.840 0.060 0.000 0.761 7 L CB -0.774 41.346 42.059 0.103 0.000 0.921 7 L HN 0.877 nan 8.230 nan 0.000 0.444 8 T N -1.333 113.229 114.554 0.014 0.000 2.830 8 T HA 0.486 4.836 4.350 -0.000 0.000 0.322 8 T C -0.322 174.367 174.700 -0.018 0.000 1.501 8 T CA -0.656 61.443 62.100 -0.002 0.000 1.036 8 T CB 1.206 nan 68.868 nan 0.000 1.379 8 T HN -0.142 nan 8.240 nan 0.000 0.493 9 R N 2.126 122.612 120.500 -0.023 0.000 2.325 9 R HA 0.568 4.908 4.340 -0.000 0.000 0.323 9 R C -1.092 175.177 176.300 -0.050 0.000 1.177 9 R CA -0.089 55.988 56.100 -0.038 0.000 1.018 9 R CB -0.770 29.509 30.300 -0.034 0.000 1.070 9 R HN 0.455 nan 8.270 nan 0.000 0.495 10 V N 5.412 125.288 119.914 -0.063 0.000 2.483 10 V HA 0.600 4.720 4.120 -0.000 0.000 0.295 10 V C 0.164 176.185 176.094 -0.122 0.000 1.035 10 V CA -0.705 61.550 62.300 -0.075 0.000 0.896 10 V CB 1.787 33.573 31.823 -0.062 0.000 0.986 10 V HN 0.692 nan 8.190 nan 0.000 0.447 11 R N 2.058 122.463 120.500 -0.157 0.000 2.535 11 R HA 0.518 4.858 4.340 -0.000 0.000 0.274 11 R C -0.504 175.640 176.300 -0.262 0.000 1.090 11 R CA -0.888 55.018 56.100 -0.322 0.000 0.930 11 R CB 1.329 31.299 30.300 -0.551 0.000 1.223 11 R HN 1.023 nan 8.270 nan 0.000 0.441 12 H N 0.658 119.712 119.070 -0.028 0.000 3.025 12 H HA -0.133 4.423 4.556 -0.000 0.000 0.255 12 H C -0.831 174.479 175.328 -0.030 0.000 1.246 12 H CA 0.181 56.214 56.048 -0.026 0.000 1.107 12 H CB -1.028 28.725 29.762 -0.015 0.000 1.259 12 H HN 0.268 nan 8.280 nan 0.000 0.351 13 L N 1.650 122.899 121.223 0.044 0.000 2.296 13 L HA 0.556 4.896 4.340 -0.000 0.000 0.286 13 L C 0.290 177.128 176.870 -0.052 0.000 1.023 13 L CA -0.607 54.234 54.840 0.002 0.000 0.812 13 L CB 1.738 43.787 42.059 -0.017 0.000 1.223 13 L HN 0.124 nan 8.230 nan 0.000 0.421 14 I N 2.704 123.222 120.570 -0.086 0.000 2.389 14 I HA 0.350 4.520 4.170 -0.000 0.000 0.288 14 I C 0.133 176.032 176.117 -0.365 0.000 0.999 14 I CA -0.313 60.845 61.300 -0.237 0.000 1.129 14 I CB 2.174 40.031 38.000 -0.238 0.000 1.288 14 I HN 0.611 nan 8.210 nan 0.000 0.444 15 T N 2.066 116.366 114.554 -0.423 0.000 2.912 15 T HA 0.689 5.039 4.350 -0.000 0.000 0.288 15 T C -0.972 173.437 174.700 -0.485 0.000 1.030 15 T CA -0.736 61.165 62.100 -0.331 0.000 1.020 15 T CB 1.523 70.308 68.868 -0.139 0.000 1.056 15 T HN 0.275 nan 8.240 nan 0.000 0.480 16 Y N -0.126 120.166 120.300 -0.013 0.000 2.406 16 Y HA 0.703 5.253 4.550 -0.000 0.000 0.340 16 Y C 0.127 176.017 175.900 -0.017 0.000 0.975 16 Y CA -0.941 57.152 58.100 -0.012 0.000 1.056 16 Y CB 2.518 40.973 38.460 -0.009 0.000 1.210 16 Y HN 0.851 nan 8.280 nan 0.000 0.448 17 S N 3.032 118.803 115.700 0.117 0.000 2.556 17 S HA 0.735 5.205 4.470 -0.000 0.000 0.271 17 S C -1.306 173.320 174.600 0.044 0.000 1.135 17 S CA -0.943 57.291 58.200 0.057 0.000 0.858 17 S CB 1.587 64.799 63.200 0.020 0.000 1.114 17 S HN 0.490 nan 8.310 nan 0.000 0.468 18 L N 1.452 122.688 121.223 0.021 0.000 2.334 18 L HA 0.617 4.957 4.340 -0.000 0.000 0.273 18 L C 0.707 177.579 176.870 0.004 0.000 1.013 18 L CA -0.895 53.956 54.840 0.019 0.000 0.816 18 L CB 1.752 43.819 42.059 0.014 0.000 1.278 18 L HN 0.742 nan 8.230 nan 0.000 0.431 19 S N 1.727 117.442 115.700 0.025 0.000 2.559 19 S HA 0.058 4.528 4.470 -0.000 0.000 0.282 19 S C -1.665 172.907 174.600 -0.046 0.000 1.336 19 S CA -0.500 57.715 58.200 0.025 0.000 1.037 19 S CB 0.693 63.964 63.200 0.118 0.000 0.853 19 S HN 0.462 nan 8.310 nan 0.000 0.523 20 P HA 0.036 nan 4.420 nan 0.000 0.222 20 P C 0.399 177.466 177.300 -0.389 0.000 1.147 20 P CA 1.023 63.911 63.100 -0.353 0.000 0.790 20 P CB 0.004 31.359 31.700 -0.574 0.000 0.780 21 F N -0.676 119.278 119.950 0.006 0.000 2.789 21 F HA 0.073 4.600 4.527 -0.000 0.000 0.300 21 F C 1.788 177.592 175.800 0.007 0.000 1.132 21 F CA 0.643 58.648 58.000 0.008 0.000 1.404 21 F CB -0.353 38.652 39.000 0.008 0.000 1.114 21 F HN -0.117 nan 8.300 nan 0.000 0.584 22 E N 0.533 120.809 120.200 0.126 0.000 2.481 22 E HA 0.080 4.430 4.350 -0.000 0.000 0.198 22 E C 0.478 177.101 176.600 0.038 0.000 1.027 22 E CA 0.154 56.603 56.400 0.083 0.000 0.900 22 E CB 0.044 29.784 29.700 0.067 0.000 0.993 22 E HN 0.562 nan 8.360 nan 0.000 0.482 23 Q N -0.662 119.144 119.800 0.011 0.000 3.022 23 Q HA 0.571 4.911 4.340 -0.000 0.000 0.313 23 Q C -0.424 175.562 176.000 -0.024 0.000 1.018 23 Q CA -0.998 54.794 55.803 -0.018 0.000 0.799 23 Q CB 1.471 30.181 28.738 -0.046 0.000 1.498 23 Q HN -0.206 nan 8.270 nan 0.000 0.494 24 R N 0.142 120.615 120.500 -0.046 0.000 2.460 24 R HA 0.330 4.670 4.340 -0.000 0.000 0.303 24 R C -2.022 174.246 176.300 -0.054 0.000 0.968 24 R CA -1.708 54.369 56.100 -0.038 0.000 0.889 24 R CB 1.090 31.363 30.300 -0.045 0.000 1.123 24 R HN 0.521 nan 8.270 nan 0.000 0.455 25 P HA -0.114 nan 4.420 nan 0.000 0.212 25 P C -0.077 177.248 177.300 0.042 0.000 1.180 25 P CA 0.913 64.016 63.100 0.005 0.000 0.902 25 P CB 0.199 31.924 31.700 0.043 0.000 0.778 26 F N 1.760 121.662 119.950 -0.080 0.000 2.366 26 F HA 0.392 4.919 4.527 -0.000 0.000 0.328 26 F C -2.440 173.250 175.800 -0.183 0.000 1.180 26 F CA -3.126 54.823 58.000 -0.085 0.000 1.232 26 F CB 0.038 39.027 39.000 -0.017 0.000 1.513 26 F HN -0.088 nan 8.300 nan 0.000 0.540 27 P HA 0.215 nan 4.420 nan 0.000 0.284 27 P C -0.900 176.312 177.300 -0.147 0.000 1.258 27 P CA -0.132 62.861 63.100 -0.178 0.000 0.824 27 P CB 0.823 32.324 31.700 -0.332 0.000 1.038 28 H N 0.423 119.324 119.070 -0.282 0.000 2.604 28 H HA -0.177 4.379 4.556 -0.000 0.000 0.321 28 H C 0.753 176.099 175.328 0.030 0.000 1.132 28 H CA 0.648 56.630 56.048 -0.110 0.000 1.129 28 H CB -2.803 26.947 29.762 -0.020 0.000 1.526 28 H HN 0.474 nan 8.280 nan 0.000 0.415 29 Y N -2.317 118.139 120.300 0.260 0.000 2.298 29 Y HA -0.150 4.400 4.550 -0.000 0.000 0.287 29 Y C 1.915 177.681 175.900 -0.223 0.000 1.164 29 Y CA 1.313 59.451 58.100 0.064 0.000 1.229 29 Y CB -1.041 37.430 38.460 0.018 0.000 0.977 29 Y HN 0.331 nan 8.280 nan 0.000 0.538 30 F N -0.448 119.790 119.950 0.479 0.000 2.419 30 F HA 0.076 4.603 4.527 -0.000 0.000 0.283 30 F C 2.403 178.293 175.800 0.150 0.000 1.044 30 F CA 0.802 58.945 58.000 0.238 0.000 1.376 30 F CB -0.850 38.253 39.000 0.171 0.000 1.131 30 F HN -0.188 nan 8.300 nan 0.000 0.585 31 S N 0.407 116.298 115.700 0.318 0.000 2.389 31 S HA -0.287 4.183 4.470 -0.000 0.000 0.231 31 S C 2.043 176.734 174.600 0.152 0.000 1.052 31 S CA 2.511 60.806 58.200 0.159 0.000 1.053 31 S CB -0.683 62.526 63.200 0.016 0.000 0.886 31 S HN 0.510 nan 8.310 nan 0.000 0.456 32 K N -0.199 120.301 120.400 0.166 0.000 2.620 32 K HA 0.507 4.827 4.320 -0.000 0.000 0.208 32 K C 1.808 178.453 176.600 0.076 0.000 1.582 32 K CA 0.679 57.032 56.287 0.110 0.000 1.083 32 K CB -1.176 31.380 32.500 0.093 0.000 1.420 32 K HN 0.310 nan 8.250 nan 0.000 0.582 33 G N 1.226 110.071 108.800 0.075 0.000 2.771 33 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.214 33 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.214 33 G C 1.692 176.609 174.900 0.029 0.000 1.331 33 G CA 1.977 47.087 45.100 0.018 0.000 0.812 33 G HN 0.375 nan 8.290 nan 0.000 0.628 34 V N 2.502 122.430 119.914 0.023 0.000 2.324 34 V HA -0.147 3.973 4.120 -0.000 0.000 0.250 34 V C 0.504 176.665 176.094 0.111 0.000 1.060 34 V CA 2.437 64.759 62.300 0.037 0.000 1.042 34 V CB -1.318 30.484 31.823 -0.035 0.000 0.650 34 V HN 0.303 nan 8.190 nan 0.000 0.450 35 P HA -0.174 nan 4.420 nan 0.000 0.213 35 P C 1.577 178.989 177.300 0.186 0.000 1.176 35 P CA 1.685 64.877 63.100 0.154 0.000 0.919 35 P CB -0.184 31.587 31.700 0.119 0.000 0.791 36 N N -0.628 118.140 118.700 0.114 0.000 2.137 36 N HA -0.129 4.611 4.740 -0.000 0.000 0.190 36 N C 1.636 177.188 175.510 0.070 0.000 1.017 36 N CA 1.298 54.396 53.050 0.079 0.000 0.859 36 N CB -0.640 37.868 38.487 0.034 0.000 1.002 36 N HN -0.016 nan 8.380 nan 0.000 0.428 37 V N 0.636 120.600 119.914 0.083 0.000 2.332 37 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 37 V C 2.092 178.235 176.094 0.082 0.000 1.055 37 V CA 1.445 63.785 62.300 0.066 0.000 1.038 37 V CB -0.606 31.266 31.823 0.083 0.000 0.651 37 V HN 0.545 nan 8.190 nan 0.000 0.450 38 W N 1.194 122.497 121.300 0.005 0.000 2.453 38 W HA -0.065 4.595 4.660 -0.000 0.000 0.289 38 W C 2.479 179.001 176.519 0.005 0.000 1.215 38 W CA 1.298 58.648 57.345 0.009 0.000 1.297 38 W CB -0.331 29.139 29.460 0.017 0.000 1.113 38 W HN 0.136 nan 8.180 nan 0.000 0.551 39 R N 0.998 121.572 120.500 0.123 0.000 2.261 39 R HA -0.169 4.171 4.340 -0.000 0.000 0.236 39 R C 2.075 178.313 176.300 -0.104 0.000 1.141 39 R CA 1.238 57.365 56.100 0.044 0.000 1.001 39 R CB -0.023 30.328 30.300 0.086 0.000 0.866 39 R HN 0.283 nan 8.270 nan 0.000 0.468 40 R N -0.699 119.716 120.500 -0.142 0.000 2.102 40 R HA 0.040 4.380 4.340 -0.000 0.000 0.208 40 R C 2.170 178.325 176.300 -0.242 0.000 1.131 40 R CA -0.096 55.913 56.100 -0.151 0.000 1.054 40 R CB -0.563 29.684 30.300 -0.088 0.000 0.954 40 R HN 0.104 nan 8.270 nan 0.000 0.465 41 L N 2.016 123.051 121.223 -0.313 0.000 2.081 41 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 41 L C 0.928 177.505 176.870 -0.489 0.000 1.080 41 L CA 1.793 56.412 54.840 -0.368 0.000 0.754 41 L CB -0.558 41.255 42.059 -0.412 0.000 0.893 41 L HN 0.074 nan 8.230 nan 0.000 0.433 42 R N -0.612 119.454 120.500 -0.723 0.000 2.825 42 R HA 0.401 4.741 4.340 -0.000 0.000 0.261 42 R C 0.155 176.269 176.300 -0.311 0.000 1.341 42 R CA 0.688 56.441 56.100 -0.578 0.000 1.353 42 R CB 0.022 29.860 30.300 -0.769 0.000 1.191 42 R HN 0.376 nan 8.270 nan 0.000 0.590 43 A N 1.351 124.040 122.820 -0.218 0.000 2.263 43 A HA 0.062 4.382 4.320 -0.000 0.000 0.150 43 A C 0.697 178.210 177.584 -0.118 0.000 1.963 43 A CA -0.205 51.749 52.037 -0.137 0.000 1.452 43 A CB -0.193 18.733 19.000 -0.124 0.000 1.568 43 A HN 0.606 nan 8.150 nan 0.000 0.323 44 C N -1.030 118.187 119.300 -0.139 0.000 3.637 44 C HA 0.408 4.868 4.460 -0.000 0.000 0.439 44 C C 2.676 177.587 174.990 -0.132 0.000 1.443 44 C CA 0.655 59.599 59.018 -0.123 0.000 2.037 44 C CB 0.060 27.730 27.740 -0.118 0.000 2.957 44 C HN 0.767 nan 8.230 nan 0.000 0.669 45 I N 1.066 121.546 120.570 -0.149 0.000 2.143 45 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 45 I C 2.046 178.099 176.117 -0.107 0.000 1.068 45 I CA 2.370 63.590 61.300 -0.134 0.000 1.326 45 I CB -1.355 36.555 38.000 -0.150 0.000 1.028 45 I HN 0.450 nan 8.210 nan 0.000 0.412 46 L N -1.322 119.844 121.223 -0.095 0.000 2.633 46 L HA -0.060 4.280 4.340 -0.000 0.000 0.235 46 L C 2.608 179.435 176.870 -0.072 0.000 1.163 46 L CA 0.899 55.698 54.840 -0.070 0.000 0.859 46 L CB -0.457 41.569 42.059 -0.056 0.000 0.973 46 L HN 0.506 nan 8.230 nan 0.000 0.451 47 R N -2.158 118.285 120.500 -0.095 0.000 2.310 47 R HA 0.096 4.436 4.340 -0.000 0.000 0.199 47 R C 1.924 178.140 176.300 -0.140 0.000 0.891 47 R CA 0.149 56.190 56.100 -0.098 0.000 1.060 47 R CB 0.449 30.695 30.300 -0.091 0.000 1.188 47 R HN 0.066 nan 8.270 nan 0.000 0.607 48 V N 0.664 120.468 119.914 -0.184 0.000 2.436 48 V HA 0.018 4.138 4.120 -0.000 0.000 0.240 48 V C 2.269 178.152 176.094 -0.351 0.000 1.040 48 V CA 1.707 63.819 62.300 -0.314 0.000 1.052 48 V CB -0.263 31.367 31.823 -0.323 0.000 0.707 48 V HN 0.306 nan 8.190 nan 0.000 0.469 49 A N 1.611 124.309 122.820 -0.203 0.000 1.881 49 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 49 A C 0.632 178.203 177.584 -0.023 0.000 1.215 49 A CA 2.568 54.552 52.037 -0.088 0.000 0.648 49 A CB -2.254 16.721 19.000 -0.042 0.000 0.832 49 A HN 0.537 nan 8.150 nan 0.000 0.455 50 P HA -0.234 nan 4.420 nan 0.000 0.212 50 P C -1.248 176.086 177.300 0.057 0.000 1.128 50 P CA 2.916 66.023 63.100 0.012 0.000 0.961 50 P CB -1.550 30.142 31.700 -0.013 0.000 0.782 51 P HA -0.169 nan 4.420 nan 0.000 0.218 51 P C 1.754 179.225 177.300 0.285 0.000 1.146 51 P CA 1.420 64.586 63.100 0.111 0.000 0.813 51 P CB -0.523 31.212 31.700 0.059 0.000 0.778 52 F N -0.209 119.760 119.950 0.031 0.000 2.128 52 F HA -0.054 4.473 4.527 -0.000 0.000 0.295 52 F C 2.502 178.351 175.800 0.081 0.000 1.100 52 F CA 0.193 58.219 58.000 0.044 0.000 1.260 52 F CB -1.811 37.200 39.000 0.018 0.000 1.009 52 F HN -0.180 nan 8.300 nan 0.000 0.476 53 L N 0.662 122.049 121.223 0.273 0.000 1.989 53 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 53 L C 2.491 179.502 176.870 0.235 0.000 1.071 53 L CA 2.155 57.119 54.840 0.206 0.000 0.749 53 L CB -1.243 40.896 42.059 0.133 0.000 0.890 53 L HN 0.070 nan 8.230 nan 0.000 0.431 54 A N -0.996 121.932 122.820 0.181 0.000 1.884 54 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 54 A C 2.612 180.298 177.584 0.170 0.000 1.197 54 A CA 3.239 55.365 52.037 0.149 0.000 0.637 54 A CB -1.844 17.221 19.000 0.109 0.000 0.827 54 A HN 0.581 nan 8.150 nan 0.000 0.450 55 F N -1.392 118.670 119.950 0.187 0.000 2.043 55 F HA -0.209 4.318 4.527 -0.000 0.000 0.297 55 F C 2.403 178.330 175.800 0.211 0.000 1.118 55 F CA 2.445 60.544 58.000 0.165 0.000 1.202 55 F CB -1.625 37.450 39.000 0.125 0.000 0.965 55 F HN 0.511 nan 8.300 nan 0.000 0.482 56 Y N 0.797 121.169 120.300 0.120 0.000 2.014 56 Y HA -0.285 4.265 4.550 -0.000 0.000 0.272 56 Y C 2.460 178.477 175.900 0.195 0.000 1.164 56 Y CA 2.406 60.608 58.100 0.170 0.000 1.114 56 Y CB -0.920 37.618 38.460 0.131 0.000 0.961 56 Y HN 0.180 nan 8.280 nan 0.000 0.489 57 L N -0.322 120.992 121.223 0.151 0.000 2.010 57 L HA -0.282 4.058 4.340 -0.000 0.000 0.219 57 L C 2.543 179.435 176.870 0.036 0.000 1.077 57 L CA 2.030 56.892 54.840 0.037 0.000 0.773 57 L CB -2.039 40.086 42.059 0.110 0.000 0.892 57 L HN 0.463 nan 8.230 nan 0.000 0.436 58 L N -0.950 120.338 121.223 0.109 0.000 2.083 58 L HA -0.259 4.081 4.340 -0.000 0.000 0.209 58 L C 2.534 179.513 176.870 0.183 0.000 1.083 58 L CA 1.581 56.530 54.840 0.182 0.000 0.752 58 L CB -0.945 41.209 42.059 0.158 0.000 0.899 58 L HN 0.330 nan 8.230 nan 0.000 0.433 59 Y N 0.019 120.307 120.300 -0.020 0.000 2.145 59 Y HA -0.214 4.336 4.550 -0.000 0.000 0.286 59 Y C 2.338 178.162 175.900 -0.127 0.000 1.145 59 Y CA 2.281 60.335 58.100 -0.077 0.000 1.148 59 Y CB -1.055 37.340 38.460 -0.109 0.000 0.981 59 Y HN 0.205 nan 8.280 nan 0.000 0.507 60 T N 0.445 114.663 114.554 -0.561 0.000 2.643 60 T HA -0.268 4.082 4.350 -0.000 0.000 0.264 60 T C 1.350 175.869 174.700 -0.300 0.000 1.045 60 T CA 1.788 63.532 62.100 -0.593 0.000 1.155 60 T CB -1.125 67.448 68.868 -0.491 0.000 0.863 60 T HN 0.684 nan 8.240 nan 0.000 0.420 61 W N 2.100 123.261 121.300 -0.233 0.000 2.290 61 W HA -0.216 4.444 4.660 -0.000 0.000 0.328 61 W C 2.447 178.896 176.519 -0.118 0.000 1.272 61 W CA 1.731 58.996 57.345 -0.133 0.000 1.262 61 W CB -1.155 28.258 29.460 -0.080 0.000 1.151 61 W HN 0.287 nan 8.180 nan 0.000 0.473 62 G N -0.405 108.208 108.800 -0.312 0.000 2.553 62 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.218 62 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.218 62 G C 1.521 176.161 174.900 -0.433 0.000 1.195 62 G CA 3.121 47.918 45.100 -0.504 0.000 0.779 62 G HN 0.452 nan 8.290 nan 0.000 0.577 63 T N -0.981 113.353 114.554 -0.367 0.000 2.684 63 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 63 T C 2.258 176.829 174.700 -0.215 0.000 1.036 63 T CA 1.829 63.772 62.100 -0.263 0.000 1.148 63 T CB -0.550 68.093 68.868 -0.376 0.000 0.863 63 T HN 0.440 nan 8.240 nan 0.000 0.436 64 Q N 0.708 120.333 119.800 -0.291 0.000 2.061 64 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 64 Q C 2.485 178.336 176.000 -0.248 0.000 0.984 64 Q CA 2.051 57.717 55.803 -0.228 0.000 0.846 64 Q CB -0.276 28.346 28.738 -0.194 0.000 0.902 64 Q HN 0.673 nan 8.270 nan 0.000 0.421 65 E N 0.712 120.658 120.200 -0.423 0.000 2.038 65 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 65 E C 1.603 178.072 176.600 -0.219 0.000 1.000 65 E CA 1.197 57.356 56.400 -0.403 0.000 0.803 65 E CB -0.417 28.801 29.700 -0.802 0.000 0.750 65 E HN 0.300 nan 8.360 nan 0.000 0.448 66 F N 1.364 121.110 119.950 -0.341 0.000 2.120 66 F HA -0.158 4.369 4.527 -0.000 0.000 0.300 66 F C 2.008 177.714 175.800 -0.157 0.000 1.095 66 F CA 1.937 59.806 58.000 -0.218 0.000 1.249 66 F CB -0.320 38.562 39.000 -0.196 0.000 0.995 66 F HN 0.088 nan 8.300 nan 0.000 0.480 67 E N 0.169 120.253 120.200 -0.193 0.000 2.478 67 E HA -0.115 4.235 4.350 -0.000 0.000 0.198 67 E C 1.972 178.441 176.600 -0.218 0.000 1.046 67 E CA 0.568 56.823 56.400 -0.242 0.000 0.870 67 E CB -0.208 29.423 29.700 -0.115 0.000 0.818 67 E HN 0.453 nan 8.360 nan 0.000 0.527 68 K N -1.113 119.168 120.400 -0.198 0.000 2.244 68 K HA 0.116 4.436 4.320 -0.000 0.000 0.200 68 K C 1.486 177.992 176.600 -0.156 0.000 1.052 68 K CA 0.626 56.824 56.287 -0.148 0.000 0.980 68 K CB 0.177 32.609 32.500 -0.113 0.000 0.838 68 K HN -0.053 nan 8.250 nan 0.000 0.481 69 S N 1.434 117.024 115.700 -0.184 0.000 2.595 69 S HA -0.013 4.457 4.470 -0.000 0.000 0.235 69 S C 1.196 175.682 174.600 -0.190 0.000 0.974 69 S CA 0.815 58.921 58.200 -0.157 0.000 0.942 69 S CB 0.009 63.133 63.200 -0.125 0.000 0.766 69 S HN 0.291 nan 8.310 nan 0.000 0.536 70 K N 0.803 121.056 120.400 -0.244 0.000 2.141 70 K HA 0.140 4.460 4.320 -0.000 0.000 0.202 70 K C 0.588 177.106 176.600 -0.136 0.000 1.045 70 K CA 0.254 56.407 56.287 -0.223 0.000 0.971 70 K CB 0.118 32.440 32.500 -0.296 0.000 0.795 70 K HN 0.224 nan 8.250 nan 0.000 0.459 71 R N 1.968 122.394 120.500 -0.122 0.000 2.698 71 R HA 0.063 4.403 4.340 -0.000 0.000 0.266 71 R C 0.288 176.549 176.300 -0.065 0.000 1.026 71 R CA 0.154 56.207 56.100 -0.078 0.000 1.102 71 R CB 0.002 30.259 30.300 -0.072 0.000 0.978 71 R HN 0.036 nan 8.270 nan 0.000 0.436 72 K N 0.666 121.044 120.400 -0.037 0.000 2.154 72 K HA 0.248 4.568 4.320 -0.000 0.000 0.264 72 K C 0.304 176.863 176.600 -0.068 0.000 1.008 72 K CA 0.128 56.389 56.287 -0.043 0.000 0.937 72 K CB -0.060 32.458 32.500 0.030 0.000 1.002 72 K HN 0.826 nan 8.250 nan 0.000 0.469 73 N N 1.446 120.071 118.700 -0.125 0.000 2.408 73 N HA 0.514 5.254 4.740 -0.000 0.000 0.257 73 N C -0.264 175.159 175.510 -0.145 0.000 1.064 73 N CA -0.926 52.051 53.050 -0.123 0.000 0.952 73 N CB 0.496 38.902 38.487 -0.134 0.000 1.093 73 N HN 0.775 nan 8.380 nan 0.000 0.490 74 P HA -0.060 nan 4.420 nan 0.000 0.220 74 P C 1.084 178.352 177.300 -0.054 0.000 1.144 74 P CA 2.416 65.498 63.100 -0.031 0.000 0.808 74 P CB -0.021 nan 31.700 nan 0.000 0.763 75 A N -2.267 120.482 122.820 -0.117 0.000 2.470 75 A HA 0.657 4.977 4.320 -0.000 0.000 0.251 75 A C 2.107 179.563 177.584 -0.213 0.000 1.245 75 A CA 1.172 53.141 52.037 -0.115 0.000 0.932 75 A CB -0.052 18.908 19.000 -0.067 0.000 1.037 75 A HN 0.395 nan 8.150 nan 0.000 0.522 76 A N -0.249 122.306 122.820 -0.441 0.000 2.178 76 A HA 0.234 4.554 4.320 -0.000 0.000 0.218 76 A C 0.429 177.726 177.584 -0.479 0.000 1.157 76 A CA 1.057 52.783 52.037 -0.517 0.000 0.689 76 A CB -0.584 18.000 19.000 -0.692 0.000 0.787 76 A HN 1.066 nan 8.150 nan 0.000 0.465 77 Y N -4.213 116.082 120.300 -0.008 0.000 2.283 77 Y HA 0.486 5.036 4.550 -0.000 0.000 0.329 77 Y C -0.498 175.398 175.900 -0.007 0.000 1.181 77 Y CA -1.701 56.395 58.100 -0.007 0.000 1.283 77 Y CB -0.433 38.022 38.460 -0.008 0.000 1.186 77 Y HN -0.170 nan 8.280 nan 0.000 0.436 78 V N 2.207 122.202 119.914 0.135 0.000 3.177 78 V HA 0.360 4.480 4.120 -0.000 0.000 0.342 78 V C -0.371 175.766 176.094 0.072 0.000 1.379 78 V CA -0.003 62.351 62.300 0.091 0.000 1.191 78 V CB -1.000 30.849 31.823 0.043 0.000 1.167 78 V HN 0.765 nan 8.190 nan 0.000 0.471 79 N N 0.000 118.754 118.700 0.090 0.000 1.763 79 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 79 N CA 0.000 53.083 53.050 0.055 0.000 0.885 79 N CB 0.000 38.514 38.487 0.045 0.000 1.341 79 N HN 0.000 nan 8.380 nan 0.000 0.667