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 2eh1_1_A DATA FIRST_RESID 2 DATA SEQUENCE ETLRVSSKSR PNSVAGAIAA XLRTKGEVEV QAIGPQAVNQ AVKAIAIARG DATA SEQUENCE YIAPDNLDLV VKPAFVKLEL ENEERTALKF SIKAHPLE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.605 176.600 0.008 0.000 1.382 2 E CA 0.000 56.403 56.400 0.005 0.000 0.976 2 E CB 0.000 29.700 29.700 0.001 0.000 0.812 3 T N 1.794 116.353 114.554 0.009 0.000 2.856 3 T HA 0.697 5.047 4.350 -0.000 0.000 0.283 3 T C -0.113 174.594 174.700 0.011 0.000 1.008 3 T CA -0.568 61.540 62.100 0.014 0.000 0.997 3 T CB 0.833 69.711 68.868 0.017 0.000 0.992 3 T HN 0.176 nan 8.240 nan 0.000 0.454 4 L N 2.541 123.773 121.223 0.016 0.000 2.362 4 L HA 0.679 5.019 4.340 -0.000 0.000 0.275 4 L C -0.174 176.709 176.870 0.021 0.000 0.998 4 L CA -1.088 53.758 54.840 0.009 0.000 0.820 4 L CB 1.942 44.000 42.059 -0.002 0.000 1.270 4 L HN 0.393 nan 8.230 nan 0.000 0.415 5 R N 2.232 122.742 120.500 0.017 0.000 2.407 5 R HA 0.702 5.042 4.340 -0.000 0.000 0.303 5 R C -1.480 174.831 176.300 0.018 0.000 0.981 5 R CA -0.368 55.746 56.100 0.025 0.000 0.905 5 R CB 1.659 31.971 30.300 0.021 0.000 1.099 5 R HN 0.375 nan 8.270 nan 0.000 0.459 6 V N 4.081 124.011 119.914 0.027 0.000 2.604 6 V HA 0.553 4.673 4.120 -0.000 0.000 0.305 6 V C -0.380 175.728 176.094 0.023 0.000 1.043 6 V CA -0.478 61.833 62.300 0.017 0.000 0.888 6 V CB 1.758 33.586 31.823 0.009 0.000 0.995 6 V HN 1.043 nan 8.190 nan 0.000 0.429 7 S N 1.965 117.674 115.700 0.015 0.000 2.726 7 S HA 0.383 4.853 4.470 -0.000 0.000 0.308 7 S C 1.260 175.869 174.600 0.014 0.000 1.115 7 S CA 0.116 58.327 58.200 0.017 0.000 0.965 7 S CB 1.626 64.835 63.200 0.014 0.000 1.145 7 S HN 1.023 nan 8.310 nan 0.000 0.532 8 S N 0.314 116.023 115.700 0.016 0.000 2.440 8 S HA -0.159 4.311 4.470 -0.000 0.000 0.238 8 S C 1.353 175.958 174.600 0.008 0.000 1.010 8 S CA 1.111 59.319 58.200 0.013 0.000 0.972 8 S CB -0.791 62.418 63.200 0.015 0.000 0.774 8 S HN 0.878 nan 8.310 nan 0.000 0.501 9 K N 0.591 120.995 120.400 0.007 0.000 2.358 9 K HA 0.313 4.633 4.320 -0.000 0.000 0.197 9 K C 0.141 176.743 176.600 0.002 0.000 1.025 9 K CA -0.107 56.182 56.287 0.005 0.000 1.104 9 K CB 0.074 32.577 32.500 0.005 0.000 0.855 9 K HN 0.129 nan 8.250 nan 0.000 0.531 10 S N 1.974 117.675 115.700 0.001 0.000 2.563 10 S HA 0.081 4.551 4.470 -0.000 0.000 0.284 10 S C -0.105 174.494 174.600 -0.003 0.000 1.331 10 S CA -0.247 57.952 58.200 -0.002 0.000 1.047 10 S CB 0.494 63.691 63.200 -0.005 0.000 0.859 10 S HN 0.271 nan 8.310 nan 0.000 0.514 11 R N 3.043 123.541 120.500 -0.003 0.000 2.202 11 R HA 0.206 4.546 4.340 -0.000 0.000 0.334 11 R C -1.874 174.426 176.300 -0.000 0.000 1.036 11 R CA -1.856 54.244 56.100 0.000 0.000 0.878 11 R CB 0.479 30.781 30.300 0.004 0.000 1.067 11 R HN 0.407 nan 8.270 nan 0.000 0.457 12 P HA -0.341 nan 4.420 nan 0.000 0.217 12 P C 0.832 178.146 177.300 0.023 0.000 1.162 12 P CA 1.358 64.457 63.100 -0.002 0.000 0.901 12 P CB 0.104 31.802 31.700 -0.005 0.000 0.793 13 N N -0.973 117.754 118.700 0.045 0.000 2.120 13 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 13 N C 1.566 177.120 175.510 0.073 0.000 1.024 13 N CA 1.641 54.754 53.050 0.105 0.000 0.852 13 N CB -0.232 38.318 38.487 0.105 0.000 1.003 13 N HN 0.041 nan 8.380 nan 0.000 0.424 14 S N 0.326 116.039 115.700 0.023 0.000 2.356 14 S HA -0.063 4.407 4.470 -0.000 0.000 0.223 14 S C 2.176 176.747 174.600 -0.048 0.000 1.032 14 S CA 1.008 59.199 58.200 -0.016 0.000 1.005 14 S CB -0.354 62.839 63.200 -0.012 0.000 0.867 14 S HN 0.180 nan 8.310 nan 0.000 0.449 15 V N 2.239 122.132 119.914 -0.033 0.000 2.343 15 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 15 V C 2.671 178.726 176.094 -0.065 0.000 1.051 15 V CA 1.644 63.916 62.300 -0.047 0.000 1.036 15 V CB -1.283 30.517 31.823 -0.038 0.000 0.654 15 V HN 0.540 nan 8.190 nan 0.000 0.451 16 A N 0.602 123.398 122.820 -0.040 0.000 1.908 16 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 16 A C 2.428 179.890 177.584 -0.203 0.000 1.181 16 A CA 2.035 54.057 52.037 -0.026 0.000 0.627 16 A CB -1.221 17.866 19.000 0.145 0.000 0.818 16 A HN 0.537 nan 8.150 nan 0.000 0.445 17 G N -0.683 107.900 108.800 -0.362 0.000 2.422 17 G HA2 0.018 3.978 3.960 -0.000 0.000 0.218 17 G HA3 0.018 3.978 3.960 -0.000 0.000 0.218 17 G C 1.713 176.419 174.900 -0.323 0.000 1.146 17 G CA 1.401 46.132 45.100 -0.615 0.000 0.769 17 G HN 0.802 nan 8.290 nan 0.000 0.547 18 A N 0.642 123.349 122.820 -0.189 0.000 1.898 18 A HA 0.122 4.442 4.320 -0.000 0.000 0.216 18 A C 2.385 179.909 177.584 -0.099 0.000 1.181 18 A CA 1.100 53.065 52.037 -0.119 0.000 0.620 18 A CB -0.300 18.653 19.000 -0.079 0.000 0.819 18 A HN 0.367 nan 8.150 nan 0.000 0.442 19 I N -0.206 120.307 120.570 -0.096 0.000 2.226 19 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 19 I C 2.990 179.067 176.117 -0.066 0.000 1.100 19 I CA 1.031 62.292 61.300 -0.066 0.000 1.374 19 I CB -0.359 37.607 38.000 -0.056 0.000 1.057 19 I HN 0.360 nan 8.210 nan 0.000 0.413 20 A N 0.977 123.736 122.820 -0.101 0.000 1.865 20 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 20 A C 1.807 179.348 177.584 -0.072 0.000 1.191 20 A CA 1.331 53.319 52.037 -0.080 0.000 0.623 20 A CB -0.930 17.988 19.000 -0.136 0.000 0.826 20 A HN 0.388 nan 8.150 nan 0.000 0.444 24 R N 0.433 120.932 120.500 -0.002 0.000 2.115 24 R HA -0.057 4.283 4.340 -0.000 0.000 0.226 24 R C 2.060 178.361 176.300 0.002 0.000 1.100 24 R CA 2.017 58.119 56.100 0.003 0.000 0.980 24 R CB -0.086 30.214 30.300 -0.000 0.000 0.875 24 R HN 0.540 nan 8.270 nan 0.000 0.445 25 T N -1.004 113.548 114.554 -0.003 0.000 2.898 25 T HA 0.066 4.416 4.350 -0.000 0.000 0.241 25 T C 1.735 176.437 174.700 0.002 0.000 1.024 25 T CA 0.260 62.359 62.100 -0.001 0.000 1.174 25 T CB 0.100 68.965 68.868 -0.006 0.000 0.873 25 T HN -0.097 nan 8.240 nan 0.000 0.422 26 K N 1.124 121.525 120.400 0.002 0.000 2.361 26 K HA 0.275 4.595 4.320 -0.000 0.000 0.196 26 K C 1.855 178.462 176.600 0.011 0.000 1.039 26 K CA 0.821 57.111 56.287 0.005 0.000 1.001 26 K CB -0.247 32.255 32.500 0.003 0.000 0.795 26 K HN 0.703 nan 8.250 nan 0.000 0.495 27 G N 2.357 111.165 108.800 0.012 0.000 2.179 27 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 27 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 27 G C -0.130 174.783 174.900 0.022 0.000 0.977 27 G CA 0.926 46.039 45.100 0.022 0.000 0.641 27 G HN 0.487 nan 8.290 nan 0.000 0.533 28 E N -2.555 117.654 120.200 0.014 0.000 2.409 28 E HA 0.746 5.096 4.350 -0.000 0.000 0.280 28 E C -1.378 175.226 176.600 0.007 0.000 1.079 28 E CA -0.670 55.737 56.400 0.012 0.000 0.840 28 E CB 2.125 31.836 29.700 0.018 0.000 1.309 28 E HN 1.236 nan 8.360 nan 0.000 0.447 29 V N -0.140 119.779 119.914 0.009 0.000 3.234 29 V HA 0.402 4.522 4.120 -0.000 0.000 0.280 29 V C -1.956 174.152 176.094 0.023 0.000 1.580 29 V CA -0.447 61.860 62.300 0.010 0.000 1.032 29 V CB 2.038 33.862 31.823 0.001 0.000 1.203 29 V HN 0.865 nan 8.190 nan 0.000 0.459 30 E N 2.828 123.045 120.200 0.029 0.000 2.199 30 E HA 0.752 5.102 4.350 -0.000 0.000 0.269 30 E C -1.840 174.799 176.600 0.065 0.000 0.899 30 E CA -0.587 55.844 56.400 0.051 0.000 0.772 30 E CB 2.204 31.925 29.700 0.036 0.000 1.155 30 E HN 0.581 nan 8.360 nan 0.000 0.408 31 V N 4.265 124.254 119.914 0.124 0.000 2.495 31 V HA 0.323 4.443 4.120 -0.000 0.000 0.298 31 V C -0.556 175.670 176.094 0.220 0.000 1.031 31 V CA -0.705 61.676 62.300 0.136 0.000 0.871 31 V CB 1.640 33.517 31.823 0.091 0.000 0.988 31 V HN 0.724 nan 8.190 nan 0.000 0.432 32 Q N 2.674 122.558 119.800 0.141 0.000 2.377 32 Q HA 0.891 5.231 4.340 -0.000 0.000 0.271 32 Q C -0.732 175.343 176.000 0.124 0.000 1.077 32 Q CA -0.759 55.118 55.803 0.123 0.000 0.820 32 Q CB 2.852 31.627 28.738 0.062 0.000 1.347 32 Q HN 0.907 nan 8.270 nan 0.000 0.444 33 A N 2.182 125.079 122.820 0.128 0.000 2.547 33 A HA 0.699 5.019 4.320 -0.000 0.000 0.297 33 A C -1.410 176.225 177.584 0.085 0.000 1.056 33 A CA -0.575 51.529 52.037 0.112 0.000 0.688 33 A CB 1.205 20.301 19.000 0.160 0.000 1.282 33 A HN 0.691 nan 8.150 nan 0.000 0.400 34 I N 1.956 122.565 120.570 0.065 0.000 2.389 34 I HA 0.630 4.800 4.170 -0.000 0.000 0.288 34 I C 0.637 176.786 176.117 0.053 0.000 0.999 34 I CA 0.050 61.384 61.300 0.056 0.000 1.129 34 I CB 1.642 39.668 38.000 0.043 0.000 1.288 34 I HN 1.343 nan 8.210 nan 0.000 0.444 35 G N 6.583 115.417 108.800 0.057 0.000 2.690 35 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.686 35 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.686 35 G C -2.605 172.328 174.900 0.055 0.000 1.277 35 G CA -1.064 44.066 45.100 0.050 0.000 0.799 35 G HN 0.455 nan 8.290 nan 0.000 0.613 36 P HA -0.159 nan 4.420 nan 0.000 0.215 36 P C 1.951 179.277 177.300 0.042 0.000 1.163 36 P CA 2.146 65.275 63.100 0.047 0.000 0.894 36 P CB 0.021 31.744 31.700 0.037 0.000 0.791 37 Q N -0.985 118.835 119.800 0.033 0.000 2.084 37 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 37 Q C 2.255 178.271 176.000 0.027 0.000 0.978 37 Q CA 1.608 57.427 55.803 0.025 0.000 0.844 37 Q CB -0.690 28.059 28.738 0.020 0.000 0.898 37 Q HN 0.190 nan 8.270 nan 0.000 0.426 38 A N 0.257 123.098 122.820 0.035 0.000 1.930 38 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 38 A C 2.296 179.911 177.584 0.053 0.000 1.175 38 A CA 1.001 53.060 52.037 0.038 0.000 0.627 38 A CB -0.467 18.559 19.000 0.045 0.000 0.815 38 A HN 0.199 nan 8.150 nan 0.000 0.443 39 V N 0.709 120.670 119.914 0.079 0.000 2.358 39 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 39 V C 2.427 178.558 176.094 0.062 0.000 1.047 39 V CA 2.247 64.623 62.300 0.127 0.000 1.035 39 V CB -0.987 30.925 31.823 0.148 0.000 0.658 39 V HN 0.732 nan 8.190 nan 0.000 0.452 40 N N 0.081 118.803 118.700 0.037 0.000 2.058 40 N HA -0.197 4.543 4.740 -0.000 0.000 0.191 40 N C 1.915 177.411 175.510 -0.023 0.000 1.037 40 N CA 1.498 54.553 53.050 0.008 0.000 0.848 40 N CB -0.191 38.303 38.487 0.013 0.000 1.021 40 N HN 0.334 nan 8.380 nan 0.000 0.422 41 Q N 0.030 119.820 119.800 -0.017 0.000 2.135 41 Q HA -0.072 4.268 4.340 -0.000 0.000 0.204 41 Q C 2.039 177.999 176.000 -0.067 0.000 0.981 41 Q CA 1.475 57.260 55.803 -0.030 0.000 0.856 41 Q CB -0.700 28.030 28.738 -0.014 0.000 0.902 41 Q HN 0.540 nan 8.270 nan 0.000 0.425 42 A N 0.306 123.073 122.820 -0.089 0.000 1.873 42 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 42 A C 2.472 179.856 177.584 -0.334 0.000 1.186 42 A CA 1.414 53.334 52.037 -0.195 0.000 0.616 42 A CB -0.647 18.240 19.000 -0.189 0.000 0.823 42 A HN 0.203 nan 8.150 nan 0.000 0.442 43 V N 0.322 120.047 119.914 -0.316 0.000 2.343 43 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 43 V C 2.455 178.443 176.094 -0.177 0.000 1.051 43 V CA 2.412 64.531 62.300 -0.301 0.000 1.036 43 V CB -0.724 31.007 31.823 -0.155 0.000 0.654 43 V HN 0.555 nan 8.190 nan 0.000 0.451 44 K N 0.310 120.642 120.400 -0.113 0.000 2.063 44 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 44 K C 2.328 178.888 176.600 -0.068 0.000 1.048 44 K CA 1.562 57.807 56.287 -0.070 0.000 0.928 44 K CB -0.483 31.990 32.500 -0.045 0.000 0.713 44 K HN 0.477 nan 8.250 nan 0.000 0.442 45 A N 1.505 124.275 122.820 -0.083 0.000 1.908 45 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 45 A C 2.142 179.686 177.584 -0.067 0.000 1.181 45 A CA 1.422 53.422 52.037 -0.061 0.000 0.627 45 A CB -0.651 18.305 19.000 -0.073 0.000 0.818 45 A HN 0.200 nan 8.150 nan 0.000 0.445 46 I N -0.323 120.168 120.570 -0.133 0.000 2.286 46 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 46 I C 2.933 179.007 176.117 -0.072 0.000 1.115 46 I CA 0.968 62.194 61.300 -0.124 0.000 1.392 46 I CB -0.354 37.517 38.000 -0.215 0.000 1.065 46 I HN 0.358 nan 8.210 nan 0.000 0.418 47 A N 1.125 123.901 122.820 -0.073 0.000 1.902 47 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 47 A C 2.287 179.859 177.584 -0.021 0.000 1.181 47 A CA 1.457 53.467 52.037 -0.045 0.000 0.623 47 A CB -0.760 18.212 19.000 -0.047 0.000 0.818 47 A HN 0.378 nan 8.150 nan 0.000 0.443 48 I N -0.219 120.348 120.570 -0.006 0.000 2.394 48 I HA -0.223 3.947 4.170 -0.000 0.000 0.251 48 I C 2.850 179.023 176.117 0.094 0.000 1.136 48 I CA 0.845 62.159 61.300 0.024 0.000 1.425 48 I CB -0.253 37.778 38.000 0.050 0.000 1.079 48 I HN 0.341 nan 8.210 nan 0.000 0.425 49 A N 1.019 123.903 122.820 0.106 0.000 2.024 49 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 49 A C 2.328 179.980 177.584 0.113 0.000 1.164 49 A CA 1.338 53.468 52.037 0.155 0.000 0.643 49 A CB -0.557 18.472 19.000 0.048 0.000 0.806 49 A HN 0.362 nan 8.150 nan 0.000 0.451 50 R N -0.889 119.638 120.500 0.045 0.000 2.152 50 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 50 R C 2.229 178.540 176.300 0.018 0.000 1.117 50 R CA 0.997 57.110 56.100 0.022 0.000 0.981 50 R CB -0.456 29.842 30.300 -0.003 0.000 0.870 50 R HN 0.510 nan 8.270 nan 0.000 0.451 51 G N -0.474 108.323 108.800 -0.005 0.000 2.464 51 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 51 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 51 G C 0.871 175.722 174.900 -0.082 0.000 1.138 51 G CA 0.204 45.262 45.100 -0.071 0.000 0.793 51 G HN 0.229 nan 8.290 nan 0.000 0.539 52 Y N 0.895 121.185 120.300 -0.017 0.000 2.286 52 Y HA 0.080 4.630 4.550 -0.000 0.000 0.293 52 Y C 2.675 178.569 175.900 -0.010 0.000 1.124 52 Y CA 1.130 59.222 58.100 -0.014 0.000 1.178 52 Y CB 0.007 38.457 38.460 -0.016 0.000 1.010 52 Y HN 0.332 nan 8.280 nan 0.000 0.536 53 I N -3.556 117.104 120.570 0.151 0.000 3.228 53 I HA 0.186 4.356 4.170 -0.000 0.000 0.279 53 I C 2.224 178.372 176.117 0.051 0.000 1.221 53 I CA 0.927 62.279 61.300 0.085 0.000 1.458 53 I CB -0.581 37.455 38.000 0.061 0.000 1.105 53 I HN -0.019 nan 8.210 nan 0.000 0.445 54 A N 2.617 125.459 122.820 0.036 0.000 1.917 54 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 54 A C 0.247 177.842 177.584 0.018 0.000 1.182 54 A CA 1.996 54.044 52.037 0.019 0.000 0.633 54 A CB -2.041 16.961 19.000 0.003 0.000 0.819 54 A HN 0.426 nan 8.150 nan 0.000 0.448 55 P HA -0.064 nan 4.420 nan 0.000 0.222 55 P C 0.128 177.441 177.300 0.022 0.000 1.147 55 P CA 1.116 64.226 63.100 0.017 0.000 0.790 55 P CB -0.029 31.682 31.700 0.019 0.000 0.780 56 D N -1.372 119.046 120.400 0.030 0.000 2.336 56 D HA 0.038 4.678 4.640 -0.000 0.000 0.228 56 D C 0.089 176.403 176.300 0.025 0.000 1.120 56 D CA -0.016 54.000 54.000 0.028 0.000 0.839 56 D CB -0.636 40.183 40.800 0.032 0.000 0.932 56 D HN -0.027 nan 8.370 nan 0.000 0.509 57 N N 0.528 119.242 118.700 0.023 0.000 2.758 57 N HA -0.161 4.579 4.740 -0.000 0.000 0.248 57 N C -1.099 174.429 175.510 0.030 0.000 1.076 57 N CA 0.522 53.585 53.050 0.023 0.000 0.696 57 N CB -1.222 37.276 38.487 0.019 0.000 0.979 57 N HN 0.349 nan 8.380 nan 0.000 0.550 58 L N -1.033 120.211 121.223 0.034 0.000 2.409 58 L HA 0.599 4.939 4.340 -0.000 0.000 0.262 58 L C 0.095 176.988 176.870 0.039 0.000 0.992 58 L CA -0.839 54.027 54.840 0.043 0.000 0.817 58 L CB 2.314 44.397 42.059 0.041 0.000 1.350 58 L HN -0.090 nan 8.230 nan 0.000 0.411 59 D N 0.974 121.401 120.400 0.045 0.000 2.714 59 D HA 0.797 5.437 4.640 -0.000 0.000 0.278 59 D C -1.515 174.782 176.300 -0.006 0.000 1.102 59 D CA -0.211 53.802 54.000 0.022 0.000 1.108 59 D CB 2.479 43.295 40.800 0.026 0.000 1.444 59 D HN 0.278 nan 8.370 nan 0.000 0.568 60 L N -1.302 119.888 121.223 -0.054 0.000 2.409 60 L HA 0.829 5.169 4.340 -0.000 0.000 0.255 60 L C -0.892 175.869 176.870 -0.181 0.000 1.027 60 L CA -1.149 53.615 54.840 -0.126 0.000 0.834 60 L CB 1.221 43.238 42.059 -0.071 0.000 1.426 60 L HN 0.166 nan 8.230 nan 0.000 0.411 61 V N -1.556 118.205 119.914 -0.254 0.000 2.876 61 V HA 0.970 5.090 4.120 -0.000 0.000 0.312 61 V C -0.772 175.260 176.094 -0.104 0.000 1.085 61 V CA -0.706 61.475 62.300 -0.199 0.000 0.945 61 V CB 1.697 33.336 31.823 -0.307 0.000 1.017 61 V HN 0.729 nan 8.190 nan 0.000 0.428 62 V N 2.733 122.626 119.914 -0.036 0.000 2.914 62 V HA 0.653 4.773 4.120 -0.000 0.000 0.314 62 V C -0.409 175.705 176.094 0.034 0.000 1.084 62 V CA -0.763 61.553 62.300 0.028 0.000 0.963 62 V CB 2.334 34.212 31.823 0.092 0.000 1.025 62 V HN 1.008 nan 8.190 nan 0.000 0.432 63 K N 4.490 124.910 120.400 0.034 0.000 2.613 63 K HA 0.470 4.790 4.320 -0.000 0.000 0.248 63 K C -2.855 173.695 176.600 -0.083 0.000 0.959 63 K CA -1.432 54.844 56.287 -0.017 0.000 0.855 63 K CB 2.566 35.052 32.500 -0.024 0.000 1.143 63 K HN 0.427 nan 8.250 nan 0.000 0.437 64 P HA 0.417 nan 4.420 nan 0.000 0.281 64 P C -1.217 175.852 177.300 -0.385 0.000 1.249 64 P CA -0.477 62.368 63.100 -0.424 0.000 0.810 64 P CB 1.688 33.109 31.700 -0.465 0.000 1.008 65 A N 1.319 123.848 122.820 -0.484 0.000 2.608 65 A HA 0.648 4.968 4.320 -0.000 0.000 0.292 65 A C -1.369 175.944 177.584 -0.451 0.000 1.066 65 A CA -0.574 51.228 52.037 -0.392 0.000 0.676 65 A CB 0.595 19.486 19.000 -0.181 0.000 1.277 65 A HN 0.294 nan 8.150 nan 0.000 0.413 66 F N 0.148 120.035 119.950 -0.106 0.000 2.375 66 F HA 0.650 5.177 4.527 -0.000 0.000 0.333 66 F C 0.561 176.321 175.800 -0.067 0.000 1.104 66 F CA -0.149 57.800 58.000 -0.085 0.000 1.149 66 F CB 1.831 40.796 39.000 -0.060 0.000 1.190 66 F HN 0.432 nan 8.300 nan 0.000 0.533 67 V N 2.989 122.986 119.914 0.139 0.000 2.969 67 V HA 0.332 4.452 4.120 -0.000 0.000 0.304 67 V C -1.233 174.898 176.094 0.061 0.000 1.192 67 V CA -1.084 61.257 62.300 0.068 0.000 0.962 67 V CB 2.229 34.063 31.823 0.019 0.000 1.045 67 V HN 0.679 nan 8.190 nan 0.000 0.428 68 K N 6.244 126.669 120.400 0.041 0.000 2.285 68 K HA 0.608 4.928 4.320 -0.000 0.000 0.286 68 K C -0.866 175.748 176.600 0.023 0.000 1.072 68 K CA -0.171 56.133 56.287 0.029 0.000 0.913 68 K CB 1.121 33.631 32.500 0.017 0.000 1.067 68 K HN 0.501 nan 8.250 nan 0.000 0.479 69 L N 1.496 122.733 121.223 0.023 0.000 2.216 69 L HA 0.480 4.820 4.340 -0.000 0.000 0.260 69 L C -0.105 176.775 176.870 0.017 0.000 1.036 69 L CA -1.055 53.797 54.840 0.020 0.000 0.914 69 L CB 1.457 43.530 42.059 0.024 0.000 1.501 69 L HN 0.496 nan 8.230 nan 0.000 0.485 70 E N 1.084 121.293 120.200 0.015 0.000 2.248 70 E HA 0.489 4.839 4.350 -0.000 0.000 0.267 70 E C -1.620 174.988 176.600 0.013 0.000 0.877 70 E CA -0.736 55.672 56.400 0.012 0.000 0.759 70 E CB 3.143 32.849 29.700 0.010 0.000 1.182 70 E HN 0.117 nan 8.360 nan 0.000 0.418 71 L N 3.584 124.815 121.223 0.012 0.000 2.345 71 L HA 0.165 4.505 4.340 -0.000 0.000 0.274 71 L C -0.422 176.454 176.870 0.010 0.000 0.999 71 L CA -0.107 54.741 54.840 0.013 0.000 0.849 71 L CB 0.268 42.336 42.059 0.015 0.000 1.220 71 L HN 0.639 nan 8.230 nan 0.000 0.422 72 E N 3.501 123.706 120.200 0.009 0.000 2.210 72 E HA -0.341 4.009 4.350 -0.000 0.000 0.201 72 E C 0.099 176.702 176.600 0.006 0.000 1.339 72 E CA 0.683 57.087 56.400 0.007 0.000 0.699 72 E CB -1.852 27.852 29.700 0.006 0.000 1.126 72 E HN 0.839 nan 8.360 nan 0.000 0.355 73 N N -1.311 117.393 118.700 0.006 0.000 2.895 73 N HA -0.208 4.532 4.740 -0.000 0.000 0.237 73 N C -0.226 175.287 175.510 0.004 0.000 0.934 73 N CA 2.114 55.167 53.050 0.005 0.000 0.984 73 N CB -0.761 37.728 38.487 0.004 0.000 1.089 73 N HN 0.807 nan 8.380 nan 0.000 0.604 74 E N 0.503 120.706 120.200 0.005 0.000 2.312 74 E HA 0.247 4.597 4.350 -0.000 0.000 0.259 74 E C -0.024 176.579 176.600 0.005 0.000 1.122 74 E CA -0.446 55.957 56.400 0.004 0.000 0.922 74 E CB 0.764 30.466 29.700 0.004 0.000 1.109 74 E HN 0.084 nan 8.360 nan 0.000 0.442 75 E N 1.404 121.606 120.200 0.004 0.000 2.191 75 E HA 0.337 4.686 4.350 -0.000 0.000 0.278 75 E C -0.403 176.201 176.600 0.006 0.000 0.972 75 E CA -0.554 55.849 56.400 0.005 0.000 0.804 75 E CB 1.342 31.043 29.700 0.002 0.000 1.110 75 E HN 0.175 nan 8.360 nan 0.000 0.394 76 R N 0.863 121.370 120.500 0.011 0.000 2.744 76 R HA 0.386 4.726 4.340 -0.000 0.000 0.279 76 R C -0.638 175.676 176.300 0.023 0.000 0.977 76 R CA -0.752 55.356 56.100 0.015 0.000 0.906 76 R CB 1.836 32.148 30.300 0.020 0.000 1.197 76 R HN 0.361 nan 8.270 nan 0.000 0.463 77 T N 1.581 116.150 114.554 0.025 0.000 2.794 77 T HA 0.534 4.884 4.350 -0.000 0.000 0.296 77 T C -0.099 174.650 174.700 0.082 0.000 0.949 77 T CA -0.096 62.032 62.100 0.048 0.000 1.101 77 T CB 0.923 69.803 68.868 0.021 0.000 0.905 77 T HN 0.596 nan 8.240 nan 0.000 0.516 78 A N 3.668 126.545 122.820 0.094 0.000 2.387 78 A HA 0.868 5.188 4.320 -0.000 0.000 0.303 78 A C -0.943 176.673 177.584 0.054 0.000 1.145 78 A CA -0.822 51.260 52.037 0.075 0.000 0.801 78 A CB 1.110 20.139 19.000 0.048 0.000 1.342 78 A HN 0.775 nan 8.150 nan 0.000 0.440 79 L N 1.072 122.283 121.223 -0.020 0.000 2.307 79 L HA 0.525 4.865 4.340 -0.000 0.000 0.284 79 L C 0.099 176.814 176.870 -0.258 0.000 1.023 79 L CA -0.523 54.186 54.840 -0.218 0.000 0.810 79 L CB 1.788 43.676 42.059 -0.285 0.000 1.231 79 L HN 0.891 nan 8.230 nan 0.000 0.423 80 K N 2.033 122.199 120.400 -0.390 0.000 2.318 80 K HA 0.660 4.980 4.320 -0.000 0.000 0.249 80 K C -1.563 174.743 176.600 -0.490 0.000 0.942 80 K CA -0.613 55.522 56.287 -0.254 0.000 0.808 80 K CB 1.927 34.368 32.500 -0.100 0.000 1.189 80 K HN 0.175 nan 8.250 nan 0.000 0.428 81 F N 0.981 120.900 119.950 -0.052 0.000 2.445 81 F HA 0.280 4.807 4.527 -0.000 0.000 0.348 81 F C -0.440 175.334 175.800 -0.043 0.000 1.125 81 F CA -0.785 57.182 58.000 -0.055 0.000 0.983 81 F CB 2.258 41.229 39.000 -0.049 0.000 1.198 81 F HN 0.444 nan 8.300 nan 0.000 0.436 82 S N 4.898 120.643 115.700 0.076 0.000 2.416 82 S HA 0.533 5.003 4.470 -0.000 0.000 0.287 82 S C -0.074 174.555 174.600 0.049 0.000 1.139 82 S CA -0.427 57.800 58.200 0.044 0.000 1.058 82 S CB 0.029 63.233 63.200 0.007 0.000 0.967 82 S HN 0.375 nan 8.310 nan 0.000 0.495 83 I N 3.220 123.815 120.570 0.040 0.000 2.377 83 I HA 0.480 4.650 4.170 -0.000 0.000 0.293 83 I C -0.063 176.048 176.117 -0.010 0.000 0.987 83 I CA -0.840 60.467 61.300 0.011 0.000 1.185 83 I CB 1.555 39.559 38.000 0.007 0.000 1.341 83 I HN 0.305 nan 8.210 nan 0.000 0.455 84 K N 4.950 125.322 120.400 -0.047 0.000 2.324 84 K HA 0.752 5.072 4.320 -0.000 0.000 0.253 84 K C -0.982 175.572 176.600 -0.077 0.000 0.932 84 K CA -0.404 55.862 56.287 -0.036 0.000 0.799 84 K CB 1.967 34.459 32.500 -0.013 0.000 1.154 84 K HN 0.674 nan 8.250 nan 0.000 0.425 85 A N 3.912 126.741 122.820 0.014 0.000 2.331 85 A HA 0.441 4.761 4.320 -0.000 0.000 0.283 85 A C -0.973 176.726 177.584 0.192 0.000 1.142 85 A CA -0.252 51.809 52.037 0.041 0.000 0.812 85 A CB 0.087 19.115 19.000 0.046 0.000 1.074 85 A HN 0.871 nan 8.150 nan 0.000 0.497 86 H N 2.237 121.312 119.070 0.009 0.000 2.600 86 H HA 0.408 4.964 4.556 0.000 0.000 0.357 86 H C -2.488 172.845 175.328 0.007 0.000 1.106 86 H CA -2.013 54.040 56.048 0.008 0.000 1.193 86 H CB 2.427 32.194 29.762 0.008 0.000 1.594 86 H HN 0.555 nan 8.280 nan 0.000 0.526 87 P HA 0.050 nan 4.420 nan 0.000 0.279 87 P C 0.237 177.564 177.300 0.045 0.000 1.239 87 P CA -0.224 62.907 63.100 0.052 0.000 0.789 87 P CB 1.802 33.514 31.700 0.020 0.000 0.933 88 L N 0.294 121.539 121.223 0.037 0.000 2.477 88 L HA 0.178 4.518 4.340 -0.000 0.000 0.220 88 L C 1.251 178.131 176.870 0.017 0.000 1.106 88 L CA 0.861 55.718 54.840 0.029 0.000 0.851 88 L CB -0.052 42.023 42.059 0.027 0.000 0.994 88 L HN 0.403 nan 8.230 nan 0.000 0.462 89 E N 0.000 120.208 120.200 0.013 0.000 2.725 89 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 89 E CA 0.000 56.404 56.400 0.007 0.000 0.976 89 E CB 0.000 29.704 29.700 0.007 0.000 0.812 89 E HN 0.000 nan 8.360 nan 0.000 0.440