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 2gyr_1_A DATA FIRST_RESID 4 DATA SEQUENCE GcRLRSQLVP VRALGLGHRS DELVRFRFcS GScRRARSPH DLSLASLLGA DATA SEQUENCE GALRPPPGSR PVSQPCcRPT RYEAVSFMDV NSTWRTVDRL SATAcGc 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.900 174.900 -0.000 0.000 0.946 4 G CA 0.000 45.101 45.100 0.002 0.000 0.502 5 c N 3.031 121.631 118.600 -0.000 0.000 2.638 5 c HA 0.713 5.283 4.570 -0.000 0.000 0.410 5 c C 0.896 174.972 174.090 -0.023 0.000 1.404 5 c CA -0.079 56.248 56.329 -0.003 0.000 1.651 5 c CB -1.739 40.771 42.510 -0.001 0.000 2.495 5 c HN 0.993 nan 8.230 nan 0.000 0.606 6 R N 4.149 124.627 120.500 -0.038 0.000 2.762 6 R HA 0.645 4.985 4.340 -0.000 0.000 0.271 6 R C -1.786 174.443 176.300 -0.119 0.000 1.038 6 R CA -1.105 54.953 56.100 -0.069 0.000 0.906 6 R CB 0.511 30.772 30.300 -0.065 0.000 1.259 6 R HN 0.451 nan 8.270 nan 0.000 0.457 7 L N 1.760 122.894 121.223 -0.148 0.000 2.331 7 L HA 0.418 4.758 4.340 -0.000 0.000 0.278 7 L C -0.596 176.084 176.870 -0.318 0.000 1.106 7 L CA -0.032 54.673 54.840 -0.225 0.000 0.824 7 L CB 0.620 42.572 42.059 -0.177 0.000 1.142 7 L HN 0.492 nan 8.230 nan 0.000 0.443 8 R N 3.130 123.275 120.500 -0.591 0.000 2.604 8 R HA 0.579 4.919 4.340 -0.000 0.000 0.287 8 R C -0.827 175.125 176.300 -0.580 0.000 0.970 8 R CA -0.609 55.065 56.100 -0.710 0.000 0.946 8 R CB 1.606 31.108 30.300 -1.329 0.000 1.127 8 R HN 0.662 nan 8.270 nan 0.000 0.473 9 S N 1.255 116.788 115.700 -0.278 0.000 2.538 9 S HA 0.551 5.021 4.470 -0.000 0.000 0.288 9 S C -1.268 173.341 174.600 0.016 0.000 1.108 9 S CA -0.518 57.616 58.200 -0.110 0.000 0.971 9 S CB 1.224 64.376 63.200 -0.079 0.000 1.041 9 S HN 0.500 nan 8.310 nan 0.000 0.483 10 Q N 2.121 121.987 119.800 0.109 0.000 2.575 10 Q HA 0.454 4.794 4.340 -0.000 0.000 0.290 10 Q C -1.656 174.435 176.000 0.152 0.000 0.963 10 Q CA -0.829 55.058 55.803 0.141 0.000 0.783 10 Q CB 1.759 30.620 28.738 0.205 0.000 1.467 10 Q HN 0.584 nan 8.270 nan 0.000 0.402 11 L N 1.851 123.140 121.223 0.111 0.000 2.282 11 L HA 0.720 5.060 4.340 -0.000 0.000 0.288 11 L C -0.389 176.526 176.870 0.075 0.000 1.033 11 L CA -0.888 54.008 54.840 0.094 0.000 0.807 11 L CB 1.489 43.586 42.059 0.064 0.000 1.209 11 L HN 0.457 nan 8.230 nan 0.000 0.423 12 V N 1.588 121.536 119.914 0.057 0.000 3.007 12 V HA 0.687 4.806 4.120 -0.000 0.000 0.311 12 V C -2.783 173.283 176.094 -0.047 0.000 1.120 12 V CA -2.579 59.718 62.300 -0.006 0.000 0.980 12 V CB 2.032 33.824 31.823 -0.052 0.000 1.033 12 V HN 0.475 nan 8.190 nan 0.000 0.429 13 P HA 0.217 nan 4.420 nan 0.000 0.276 13 P C 0.759 177.962 177.300 -0.161 0.000 1.235 13 P CA 0.067 63.110 63.100 -0.095 0.000 0.772 13 P CB 1.508 33.160 31.700 -0.080 0.000 0.871 14 V N 4.748 124.530 119.914 -0.221 0.000 2.568 14 V HA -0.229 3.891 4.120 -0.000 0.000 0.253 14 V C 1.965 177.886 176.094 -0.288 0.000 1.072 14 V CA 1.674 63.758 62.300 -0.360 0.000 1.084 14 V CB -0.819 30.564 31.823 -0.734 0.000 0.676 14 V HN 0.523 nan 8.190 nan 0.000 0.469 15 R N -0.389 119.989 120.500 -0.203 0.000 2.357 15 R HA 0.054 4.394 4.340 -0.000 0.000 0.202 15 R C 1.504 177.726 176.300 -0.130 0.000 1.047 15 R CA 0.923 56.939 56.100 -0.140 0.000 1.034 15 R CB -0.248 29.995 30.300 -0.094 0.000 0.875 15 R HN 0.628 nan 8.270 nan 0.000 0.473 16 A N -0.420 122.304 122.820 -0.159 0.000 2.469 16 A HA 0.206 4.526 4.320 -0.000 0.000 0.245 16 A C 1.347 178.811 177.584 -0.201 0.000 1.221 16 A CA -0.356 51.587 52.037 -0.156 0.000 0.946 16 A CB 0.366 19.277 19.000 -0.148 0.000 1.049 16 A HN 0.274 nan 8.150 nan 0.000 0.529 17 L N -0.426 120.660 121.223 -0.228 0.000 2.610 17 L HA 0.103 4.443 4.340 -0.000 0.000 0.232 17 L C 1.847 178.618 176.870 -0.164 0.000 1.149 17 L CA 0.674 55.362 54.840 -0.253 0.000 0.872 17 L CB -0.373 41.541 42.059 -0.242 0.000 0.992 17 L HN 0.553 nan 8.230 nan 0.000 0.447 18 G N 0.448 109.166 108.800 -0.137 0.000 2.205 18 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.269 18 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.269 18 G C 0.773 175.618 174.900 -0.092 0.000 0.977 18 G CA 0.407 45.446 45.100 -0.102 0.000 0.652 18 G HN 0.407 nan 8.290 nan 0.000 0.539 19 L N 0.564 121.732 121.223 -0.091 0.000 2.713 19 L HA 0.309 4.649 4.340 -0.000 0.000 0.245 19 L C 2.124 178.883 176.870 -0.186 0.000 1.169 19 L CA 0.466 55.253 54.840 -0.089 0.000 0.962 19 L CB -0.713 41.351 42.059 0.008 0.000 1.161 19 L HN 0.732 nan 8.230 nan 0.000 0.427 20 G N -0.090 108.623 108.800 -0.145 0.000 2.258 20 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.274 20 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.274 20 G C 0.065 174.851 174.900 -0.189 0.000 1.021 20 G CA 0.310 45.315 45.100 -0.158 0.000 0.798 20 G HN 0.585 nan 8.290 nan 0.000 0.507 21 H N -0.158 118.868 119.070 -0.074 0.000 2.458 21 H HA 0.517 5.073 4.556 -0.000 0.000 0.330 21 H C 0.885 176.155 175.328 -0.097 0.000 1.111 21 H CA -0.975 55.029 56.048 -0.072 0.000 1.245 21 H CB 0.716 30.411 29.762 -0.112 0.000 1.456 21 H HN 0.443 nan 8.280 nan 0.000 0.488 22 R N 2.368 122.953 120.500 0.142 0.000 2.221 22 R HA 0.524 4.864 4.340 -0.000 0.000 0.327 22 R C -0.908 175.399 176.300 0.012 0.000 1.033 22 R CA -0.589 55.539 56.100 0.046 0.000 0.887 22 R CB 1.137 31.470 30.300 0.055 0.000 1.057 22 R HN 0.476 nan 8.270 nan 0.000 0.455 23 S N 2.000 117.675 115.700 -0.042 0.000 2.709 23 S HA 0.018 4.488 4.470 -0.000 0.000 0.305 23 S C -2.114 172.440 174.600 -0.076 0.000 0.974 23 S CA -1.007 57.157 58.200 -0.060 0.000 0.837 23 S CB 0.991 64.126 63.200 -0.109 0.000 1.032 23 S HN 0.804 nan 8.310 nan 0.000 0.461 24 D N 3.328 123.707 120.400 -0.035 0.000 2.454 24 D HA 0.468 5.108 4.640 -0.000 0.000 0.225 24 D C -0.625 175.668 176.300 -0.010 0.000 1.081 24 D CA -0.289 53.694 54.000 -0.028 0.000 0.864 24 D CB 1.102 41.897 40.800 -0.009 0.000 1.040 24 D HN 0.489 nan 8.370 nan 0.000 0.517 25 E N 2.569 122.754 120.200 -0.024 0.000 2.415 25 E HA 0.144 4.493 4.350 -0.000 0.000 0.302 25 E C -0.816 175.784 176.600 0.001 0.000 0.907 25 E CA -0.547 55.861 56.400 0.014 0.000 0.798 25 E CB 2.110 31.845 29.700 0.058 0.000 1.315 25 E HN 0.470 nan 8.360 nan 0.000 0.396 26 L N 3.924 125.160 121.223 0.021 0.000 2.369 26 L HA 0.309 4.649 4.340 -0.000 0.000 0.279 26 L C 0.367 177.269 176.870 0.054 0.000 1.108 26 L CA -0.427 54.428 54.840 0.025 0.000 0.852 26 L CB 0.499 42.576 42.059 0.030 0.000 1.169 26 L HN 0.251 nan 8.230 nan 0.000 0.452 27 V N 1.306 121.258 119.914 0.062 0.000 2.960 27 V HA 0.601 4.721 4.120 -0.000 0.000 0.315 27 V C -0.180 175.993 176.094 0.133 0.000 1.087 27 V CA -1.328 61.035 62.300 0.105 0.000 0.982 27 V CB 1.954 33.854 31.823 0.129 0.000 1.039 27 V HN 0.652 nan 8.190 nan 0.000 0.437 28 R N 1.634 122.221 120.500 0.145 0.000 2.491 28 R HA 0.530 4.870 4.340 -0.000 0.000 0.283 28 R C -1.207 175.244 176.300 0.251 0.000 1.072 28 R CA -0.020 56.175 56.100 0.159 0.000 1.048 28 R CB 0.474 30.839 30.300 0.107 0.000 0.983 28 R HN 0.795 nan 8.270 nan 0.000 0.450 29 F N 4.096 124.097 119.950 0.086 0.000 2.612 29 F HA 0.447 4.974 4.527 0.000 0.000 0.332 29 F C -0.760 175.130 175.800 0.149 0.000 1.167 29 F CA -0.625 57.447 58.000 0.120 0.000 0.970 29 F CB 0.927 40.003 39.000 0.126 0.000 1.234 29 F HN 0.418 nan 8.300 nan 0.000 0.453 30 R N 5.718 126.008 120.500 -0.351 0.000 2.540 30 R HA 0.735 5.075 4.340 -0.000 0.000 0.287 30 R C -1.229 174.839 176.300 -0.386 0.000 0.980 30 R CA -0.695 55.216 56.100 -0.315 0.000 0.966 30 R CB 1.844 32.014 30.300 -0.217 0.000 1.106 30 R HN 0.633 nan 8.270 nan 0.000 0.480 31 F N -1.712 118.083 119.950 -0.258 0.000 2.869 31 F HA 0.652 5.179 4.527 -0.000 0.000 0.325 31 F C -1.416 174.333 175.800 -0.085 0.000 1.184 31 F CA -1.396 56.497 58.000 -0.178 0.000 0.951 31 F CB 0.897 39.844 39.000 -0.089 0.000 1.421 31 F HN 0.309 nan 8.300 nan 0.000 0.501 32 c N 1.827 120.585 118.600 0.263 0.000 2.408 32 c HA 0.907 5.477 4.570 -0.000 0.000 0.321 32 c C -0.474 173.772 174.090 0.260 0.000 1.245 32 c CA -0.171 56.231 56.329 0.122 0.000 1.523 32 c CB 0.448 42.986 42.510 0.047 0.000 2.178 32 c HN 1.016 nan 8.230 nan 0.000 0.488 33 S N 1.592 117.384 115.700 0.154 0.000 2.611 33 S HA 0.973 5.443 4.470 -0.000 0.000 0.268 33 S C -0.667 173.982 174.600 0.081 0.000 1.156 33 S CA 0.099 58.398 58.200 0.166 0.000 0.817 33 S CB 1.424 64.802 63.200 0.296 0.000 1.122 33 S HN 2.403 nan 8.310 nan 0.000 0.466 34 G N 0.405 109.247 108.800 0.070 0.000 2.347 34 G HA2 0.391 4.351 3.960 -0.000 0.000 0.341 34 G HA3 0.391 4.351 3.960 -0.000 0.000 0.341 34 G C -0.572 174.348 174.900 0.033 0.000 1.287 34 G CA -0.185 44.940 45.100 0.042 0.000 0.984 34 G HN 1.765 nan 8.290 nan 0.000 0.526 35 S N -1.936 113.778 115.700 0.023 0.000 2.632 35 S HA 0.589 5.059 4.470 -0.000 0.000 0.271 35 S C 0.718 175.327 174.600 0.015 0.000 1.260 35 S CA 0.390 58.601 58.200 0.019 0.000 1.010 35 S CB 1.229 64.438 63.200 0.015 0.000 0.965 35 S HN 1.397 nan 8.310 nan 0.000 0.534 36 c N 2.737 121.346 118.600 0.015 0.000 3.911 36 c HA 0.292 4.862 4.570 -0.000 0.000 0.318 36 c C 1.976 176.074 174.090 0.013 0.000 1.643 36 c CA -0.479 55.858 56.329 0.013 0.000 1.845 36 c CB -0.933 41.587 42.510 0.016 0.000 2.981 36 c HN 1.033 nan 8.230 nan 0.000 0.656 37 R N 1.454 121.961 120.500 0.012 0.000 2.332 37 R HA -0.117 4.223 4.340 -0.000 0.000 0.239 37 R C 1.451 177.757 176.300 0.010 0.000 1.160 37 R CA 1.181 57.288 56.100 0.011 0.000 1.020 37 R CB -0.506 29.800 30.300 0.009 0.000 0.859 37 R HN 0.517 nan 8.270 nan 0.000 0.478 38 R N 0.423 120.928 120.500 0.009 0.000 2.310 38 R HA 0.161 4.501 4.340 -0.000 0.000 0.202 38 R C 1.046 177.350 176.300 0.008 0.000 0.933 38 R CA 0.590 56.695 56.100 0.007 0.000 1.054 38 R CB 0.575 30.878 30.300 0.005 0.000 0.985 38 R HN 0.278 nan 8.270 nan 0.000 0.489 39 A N 0.910 123.737 122.820 0.011 0.000 2.423 39 A HA 0.145 4.465 4.320 -0.000 0.000 0.246 39 A C 0.388 177.984 177.584 0.019 0.000 1.278 39 A CA -0.346 51.698 52.037 0.012 0.000 0.903 39 A CB 0.085 19.092 19.000 0.012 0.000 0.997 39 A HN 0.076 nan 8.150 nan 0.000 0.510 40 R N 1.647 122.158 120.500 0.019 0.000 2.480 40 R HA 0.168 4.508 4.340 -0.000 0.000 0.303 40 R C 0.634 176.950 176.300 0.028 0.000 0.985 40 R CA 0.570 56.685 56.100 0.024 0.000 1.051 40 R CB 0.437 30.746 30.300 0.015 0.000 0.935 40 R HN 0.622 nan 8.270 nan 0.000 0.410 41 S N 3.769 119.495 115.700 0.045 0.000 2.646 41 S HA 0.302 4.772 4.470 -0.000 0.000 0.273 41 S C -1.830 172.802 174.600 0.053 0.000 1.168 41 S CA -1.264 56.968 58.200 0.052 0.000 1.013 41 S CB 1.017 64.262 63.200 0.075 0.000 1.098 41 S HN 0.308 nan 8.310 nan 0.000 0.544 42 P HA -0.034 nan 4.420 nan 0.000 0.218 42 P C 1.461 178.799 177.300 0.063 0.000 1.152 42 P CA 0.961 64.090 63.100 0.049 0.000 0.826 42 P CB -0.220 31.509 31.700 0.048 0.000 0.790 43 H N 0.506 119.578 119.070 0.002 0.000 2.321 43 H HA -0.121 4.435 4.556 0.000 0.000 0.300 43 H C 1.118 176.448 175.328 0.003 0.000 1.087 43 H CA 1.874 57.924 56.048 0.003 0.000 1.319 43 H CB -0.433 29.330 29.762 0.003 0.000 1.379 43 H HN -0.038 nan 8.280 nan 0.000 0.501 44 D N 0.501 120.928 120.400 0.045 0.000 2.149 44 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 44 D C 2.568 178.830 176.300 -0.062 0.000 0.990 44 D CA 0.958 54.951 54.000 -0.011 0.000 0.839 44 D CB -0.179 40.653 40.800 0.053 0.000 0.948 44 D HN 0.342 nan 8.370 nan 0.000 0.460 45 L N -0.163 121.037 121.223 -0.038 0.000 2.109 45 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 45 L C 2.355 179.188 176.870 -0.062 0.000 1.086 45 L CA 0.774 55.592 54.840 -0.036 0.000 0.760 45 L CB -0.153 41.898 42.059 -0.014 0.000 0.910 45 L HN -0.041 nan 8.230 nan 0.000 0.437 46 S N -0.157 115.489 115.700 -0.090 0.000 2.387 46 S HA -0.124 4.346 4.470 -0.000 0.000 0.226 46 S C 1.787 176.309 174.600 -0.131 0.000 1.026 46 S CA 0.910 59.051 58.200 -0.098 0.000 0.972 46 S CB -0.203 62.942 63.200 -0.090 0.000 0.814 46 S HN 0.244 nan 8.310 nan 0.000 0.477 47 L N 2.186 123.279 121.223 -0.217 0.000 2.046 47 L HA 0.038 4.378 4.340 -0.000 0.000 0.208 47 L C 2.283 179.093 176.870 -0.099 0.000 1.077 47 L CA 1.970 56.695 54.840 -0.192 0.000 0.747 47 L CB -1.101 40.793 42.059 -0.274 0.000 0.896 47 L HN 0.230 nan 8.230 nan 0.000 0.432 48 A N -1.640 121.132 122.820 -0.081 0.000 1.933 48 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 48 A C 2.524 180.085 177.584 -0.037 0.000 1.175 48 A CA 1.813 53.822 52.037 -0.046 0.000 0.628 48 A CB -1.029 17.951 19.000 -0.034 0.000 0.814 48 A HN 0.543 nan 8.150 nan 0.000 0.444 49 S N -0.652 115.022 115.700 -0.043 0.000 2.383 49 S HA -0.041 4.429 4.470 -0.000 0.000 0.227 49 S C 1.894 176.476 174.600 -0.030 0.000 1.026 49 S CA 1.250 59.431 58.200 -0.032 0.000 0.981 49 S CB -0.425 62.756 63.200 -0.031 0.000 0.818 49 S HN 0.500 nan 8.310 nan 0.000 0.472 50 L N 0.779 121.979 121.223 -0.039 0.000 2.072 50 L HA 0.009 4.349 4.340 -0.000 0.000 0.205 50 L C 2.381 179.236 176.870 -0.025 0.000 1.079 50 L CA 0.929 55.750 54.840 -0.031 0.000 0.752 50 L CB -0.482 41.554 42.059 -0.039 0.000 0.906 50 L HN 0.307 nan 8.230 nan 0.000 0.436 51 L N -0.347 120.859 121.223 -0.028 0.000 2.093 51 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 51 L C 2.448 179.309 176.870 -0.015 0.000 1.085 51 L CA 1.188 56.016 54.840 -0.020 0.000 0.755 51 L CB -0.896 41.151 42.059 -0.021 0.000 0.904 51 L HN 0.319 nan 8.230 nan 0.000 0.435 52 G N -0.962 107.828 108.800 -0.016 0.000 2.776 52 G HA2 0.057 4.017 3.960 -0.000 0.000 0.209 52 G HA3 0.057 4.017 3.960 -0.000 0.000 0.209 52 G C 1.162 176.056 174.900 -0.010 0.000 1.145 52 G CA 0.659 45.752 45.100 -0.012 0.000 0.791 52 G HN 0.443 nan 8.290 nan 0.000 0.530 53 A N -0.845 121.968 122.820 -0.011 0.000 2.508 53 A HA 0.546 4.866 4.320 -0.000 0.000 0.250 53 A C 1.672 179.251 177.584 -0.008 0.000 1.208 53 A CA 0.948 52.979 52.037 -0.009 0.000 0.960 53 A CB -0.022 18.973 19.000 -0.010 0.000 1.099 53 A HN 1.372 nan 8.150 nan 0.000 0.542 54 G N -0.597 108.198 108.800 -0.009 0.000 2.305 54 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.287 54 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.287 54 G C 0.969 175.865 174.900 -0.007 0.000 1.036 54 G CA 0.716 45.812 45.100 -0.007 0.000 0.887 54 G HN 1.451 nan 8.290 nan 0.000 0.505 55 A N -1.219 121.596 122.820 -0.009 0.000 2.072 55 A HA 0.590 4.910 4.320 -0.000 0.000 0.216 55 A C 1.273 178.852 177.584 -0.007 0.000 1.156 55 A CA 0.848 52.880 52.037 -0.008 0.000 0.701 55 A CB 0.195 19.189 19.000 -0.011 0.000 0.816 55 A HN 0.658 nan 8.150 nan 0.000 0.458 56 L N 0.637 121.855 121.223 -0.008 0.000 2.334 56 L HA 0.449 4.789 4.340 -0.000 0.000 0.275 56 L C -0.221 176.647 176.870 -0.003 0.000 1.036 56 L CA -1.168 53.668 54.840 -0.006 0.000 0.807 56 L CB 1.193 43.247 42.059 -0.008 0.000 1.231 56 L HN 0.117 nan 8.230 nan 0.000 0.438 57 R N 1.931 122.431 120.500 -0.001 0.000 2.349 57 R HA 0.365 4.705 4.340 -0.000 0.000 0.299 57 R C -2.329 173.972 176.300 0.001 0.000 1.027 57 R CA -2.716 53.384 56.100 0.000 0.000 0.958 57 R CB -0.184 30.116 30.300 0.001 0.000 1.047 57 R HN 0.252 nan 8.270 nan 0.000 0.468 58 P HA 0.039 nan 4.420 nan 0.000 0.258 58 P C -2.039 175.263 177.300 0.004 0.000 1.187 58 P CA -0.497 62.604 63.100 0.002 0.000 0.767 58 P CB -0.011 31.690 31.700 0.001 0.000 0.770 59 P HA 0.157 nan 4.420 nan 0.000 0.272 59 P C -2.413 174.891 177.300 0.006 0.000 1.223 59 P CA -1.462 61.642 63.100 0.007 0.000 0.784 59 P CB -0.400 31.306 31.700 0.011 0.000 0.923 60 P HA 0.095 nan 4.420 nan 0.000 0.263 60 P C 0.681 177.984 177.300 0.005 0.000 1.195 60 P CA 0.977 64.079 63.100 0.005 0.000 0.762 60 P CB -0.058 31.645 31.700 0.004 0.000 0.799 61 G N 3.095 111.897 108.800 0.004 0.000 2.475 61 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.223 61 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.223 61 G C -0.336 174.567 174.900 0.005 0.000 1.201 61 G CA -0.101 45.002 45.100 0.004 0.000 0.962 61 G HN 0.860 nan 8.290 nan 0.000 0.586 62 S N 0.330 116.034 115.700 0.006 0.000 2.562 62 S HA 0.480 4.950 4.470 -0.000 0.000 0.281 62 S C 0.637 175.242 174.600 0.008 0.000 1.333 62 S CA 0.584 58.788 58.200 0.007 0.000 1.052 62 S CB 1.430 64.634 63.200 0.008 0.000 0.884 62 S HN 0.992 nan 8.310 nan 0.000 0.506 63 R N 2.913 123.418 120.500 0.007 0.000 2.640 63 R HA 0.160 4.500 4.340 -0.000 0.000 0.270 63 R C -2.003 174.303 176.300 0.011 0.000 1.024 63 R CA -1.103 55.001 56.100 0.007 0.000 1.085 63 R CB -0.080 30.222 30.300 0.005 0.000 0.963 63 R HN 0.536 nan 8.270 nan 0.000 0.426 64 P HA 0.002 nan 4.420 nan 0.000 0.272 64 P C -0.791 176.518 177.300 0.016 0.000 1.223 64 P CA -0.288 62.823 63.100 0.018 0.000 0.784 64 P CB 0.912 32.624 31.700 0.019 0.000 0.923 65 V N -0.641 119.287 119.914 0.023 0.000 2.427 65 V HA 0.405 4.525 4.120 -0.000 0.000 0.286 65 V C 0.854 176.964 176.094 0.026 0.000 1.034 65 V CA -0.304 62.009 62.300 0.022 0.000 0.893 65 V CB 0.983 32.821 31.823 0.025 0.000 0.982 65 V HN 0.598 nan 8.190 nan 0.000 0.452 66 S N 2.663 118.371 115.700 0.014 0.000 2.622 66 S HA 0.309 4.779 4.470 -0.000 0.000 0.236 66 S C 0.264 174.876 174.600 0.019 0.000 0.956 66 S CA -0.010 58.195 58.200 0.009 0.000 0.971 66 S CB -0.638 62.552 63.200 -0.016 0.000 0.782 66 S HN 1.168 nan 8.310 nan 0.000 0.468 67 Q N -0.546 119.271 119.800 0.028 0.000 2.648 67 Q HA 0.660 5.000 4.340 -0.000 0.000 0.300 67 Q C -3.484 172.536 176.000 0.033 0.000 0.954 67 Q CA -2.083 53.737 55.803 0.029 0.000 0.757 67 Q CB 0.391 29.141 28.738 0.020 0.000 1.482 67 Q HN 0.030 nan 8.270 nan 0.000 0.437 68 P HA 0.299 nan 4.420 nan 0.000 0.275 68 P C -1.009 176.306 177.300 0.026 0.000 1.266 68 P CA -0.374 62.742 63.100 0.027 0.000 0.793 68 P CB 0.606 32.319 31.700 0.022 0.000 1.074 69 C N 0.192 119.507 119.300 0.026 0.000 2.379 69 C HA 0.325 4.785 4.460 -0.000 0.000 0.323 69 C C 0.531 175.538 174.990 0.028 0.000 1.262 69 C CA -0.484 58.552 59.018 0.029 0.000 1.581 69 C CB 0.668 28.428 27.740 0.033 0.000 2.221 69 C HN 0.646 nan 8.230 nan 0.000 0.497 70 c N 6.122 124.741 118.600 0.033 0.000 2.663 70 c HA 0.402 4.972 4.570 -0.000 0.000 0.398 70 c C 0.181 174.295 174.090 0.040 0.000 1.356 70 c CA 0.324 56.672 56.329 0.031 0.000 1.629 70 c CB -1.623 40.911 42.510 0.040 0.000 2.402 70 c HN 0.803 nan 8.230 nan 0.000 0.598 71 R N 6.272 126.785 120.500 0.022 0.000 2.725 71 R HA 0.535 4.875 4.340 -0.000 0.000 0.277 71 R C -2.764 173.522 176.300 -0.022 0.000 0.987 71 R CA -1.906 54.211 56.100 0.028 0.000 0.901 71 R CB 1.746 32.070 30.300 0.040 0.000 1.207 71 R HN 0.496 nan 8.270 nan 0.000 0.463 72 P HA -0.005 nan 4.420 nan 0.000 0.268 72 P C 0.485 177.620 177.300 -0.276 0.000 1.204 72 P CA 0.244 63.205 63.100 -0.232 0.000 0.768 72 P CB 0.743 32.234 31.700 -0.348 0.000 0.842 73 T N 0.753 115.129 114.554 -0.297 0.000 3.000 73 T HA 0.223 4.573 4.350 -0.000 0.000 0.248 73 T C 0.833 175.376 174.700 -0.262 0.000 1.034 73 T CA 0.067 62.047 62.100 -0.200 0.000 1.060 73 T CB 0.329 69.128 68.868 -0.116 0.000 0.983 73 T HN 0.317 nan 8.240 nan 0.000 0.482 74 R N -0.608 119.645 120.500 -0.413 0.000 2.867 74 R HA 0.731 5.071 4.340 -0.000 0.000 0.268 74 R C -1.760 174.202 176.300 -0.562 0.000 1.014 74 R CA -0.808 55.099 56.100 -0.322 0.000 0.946 74 R CB 1.687 31.896 30.300 -0.151 0.000 1.208 74 R HN 0.199 nan 8.270 nan 0.000 0.477 75 Y N -0.542 119.754 120.300 -0.006 0.000 2.655 75 Y HA 0.378 4.928 4.550 -0.000 0.000 0.336 75 Y C -0.559 175.342 175.900 0.002 0.000 1.154 75 Y CA -0.897 57.200 58.100 -0.007 0.000 1.055 75 Y CB 2.185 40.648 38.460 0.005 0.000 1.295 75 Y HN 0.617 nan 8.280 nan 0.000 0.465 76 E N 0.758 121.080 120.200 0.204 0.000 2.407 76 E HA 0.791 5.141 4.350 -0.000 0.000 0.279 76 E C -1.661 175.009 176.600 0.117 0.000 1.012 76 E CA -1.106 55.368 56.400 0.124 0.000 0.800 76 E CB 1.865 31.614 29.700 0.081 0.000 1.276 76 E HN 0.791 nan 8.360 nan 0.000 0.452 77 A N 1.138 124.019 122.820 0.102 0.000 2.366 77 A HA 0.494 4.814 4.320 -0.000 0.000 0.250 77 A C -0.357 177.296 177.584 0.115 0.000 1.099 77 A CA -0.313 51.782 52.037 0.097 0.000 0.794 77 A CB 0.683 19.735 19.000 0.086 0.000 1.056 77 A HN 0.375 nan 8.150 nan 0.000 0.499 78 V N 1.398 121.381 119.914 0.115 0.000 2.447 78 V HA 0.381 4.501 4.120 -0.000 0.000 0.292 78 V C -0.175 175.979 176.094 0.101 0.000 1.021 78 V CA -0.365 62.029 62.300 0.156 0.000 0.850 78 V CB 1.409 33.369 31.823 0.227 0.000 1.005 78 V HN 0.943 nan 8.190 nan 0.000 0.426 79 S N 5.215 120.959 115.700 0.074 0.000 2.690 79 S HA 0.974 5.444 4.470 -0.000 0.000 0.291 79 S C -0.623 173.985 174.600 0.014 0.000 1.138 79 S CA -0.535 57.560 58.200 -0.175 0.000 1.013 79 S CB 1.705 64.962 63.200 0.094 0.000 1.053 79 S HN 0.795 nan 8.310 nan 0.000 0.539 80 F N -1.807 117.971 119.950 -0.286 0.000 2.842 80 F HA 0.577 5.104 4.527 -0.000 0.000 0.319 80 F C -1.768 173.947 175.800 -0.141 0.000 1.159 80 F CA -1.361 56.560 58.000 -0.131 0.000 0.902 80 F CB 0.850 39.774 39.000 -0.126 0.000 1.311 80 F HN 0.244 nan 8.300 nan 0.000 0.453 81 M N 2.992 122.724 119.600 0.220 0.000 2.129 81 M HA 0.263 4.743 4.480 -0.000 0.000 0.348 81 M C -0.579 175.862 176.300 0.236 0.000 1.116 81 M CA -0.400 54.983 55.300 0.138 0.000 1.022 81 M CB 0.997 33.680 32.600 0.138 0.000 1.599 81 M HN 0.880 nan 8.290 nan 0.000 0.449 82 D N 2.697 123.179 120.400 0.136 0.000 2.348 82 D HA 0.137 4.777 4.640 -0.000 0.000 0.272 82 D C 1.277 177.627 176.300 0.084 0.000 1.237 82 D CA -0.433 53.657 54.000 0.150 0.000 1.042 82 D CB 0.140 40.973 40.800 0.054 0.000 1.117 82 D HN 0.365 nan 8.370 nan 0.000 0.548 83 V N -2.165 117.786 119.914 0.061 0.000 2.427 83 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 83 V C 1.634 177.753 176.094 0.041 0.000 1.051 83 V CA 2.014 64.341 62.300 0.045 0.000 1.048 83 V CB -1.453 30.395 31.823 0.042 0.000 0.666 83 V HN 0.653 nan 8.190 nan 0.000 0.456 84 N N 0.598 119.323 118.700 0.042 0.000 2.421 84 N HA -0.008 4.732 4.740 -0.000 0.000 0.201 84 N C 0.833 176.365 175.510 0.037 0.000 1.198 84 N CA 0.794 53.865 53.050 0.036 0.000 0.838 84 N CB -0.287 38.221 38.487 0.035 0.000 1.011 84 N HN 0.636 nan 8.380 nan 0.000 0.463 85 S N -1.495 114.232 115.700 0.044 0.000 3.635 85 S HA -0.178 4.292 4.470 -0.000 0.000 0.328 85 S C -0.580 174.053 174.600 0.054 0.000 1.135 85 S CA 1.024 59.254 58.200 0.050 0.000 0.942 85 S CB -2.239 60.986 63.200 0.042 0.000 0.930 85 S HN 0.507 nan 8.310 nan 0.000 0.512 86 T N 1.187 115.767 114.554 0.044 0.000 2.823 86 T HA 0.474 4.824 4.350 -0.000 0.000 0.279 86 T C -0.413 174.306 174.700 0.032 0.000 0.998 86 T CA -0.304 61.827 62.100 0.051 0.000 0.994 86 T CB 0.801 69.688 68.868 0.031 0.000 0.960 86 T HN 0.481 nan 8.240 nan 0.000 0.448 87 W N 4.082 125.307 121.300 -0.125 0.000 2.181 87 W HA 0.428 5.088 4.660 -0.000 0.000 0.335 87 W C 0.034 176.375 176.519 -0.297 0.000 1.310 87 W CA -0.034 57.190 57.345 -0.202 0.000 1.226 87 W CB 0.454 29.833 29.460 -0.134 0.000 1.155 87 W HN 0.366 nan 8.180 nan 0.000 0.565 88 R N 2.809 122.544 120.500 -1.274 0.000 2.764 88 R HA 0.515 4.855 4.340 -0.000 0.000 0.270 88 R C -1.325 173.924 176.300 -1.752 0.000 1.014 88 R CA -1.022 54.306 56.100 -1.285 0.000 0.904 88 R CB 1.608 31.201 30.300 -1.178 0.000 1.236 88 R HN 0.413 nan 8.270 nan 0.000 0.466 89 T N -0.180 113.728 114.554 -1.076 0.000 3.105 89 T HA 0.464 4.814 4.350 -0.000 0.000 0.321 89 T C -1.600 172.941 174.700 -0.266 0.000 1.135 89 T CA -0.410 61.256 62.100 -0.723 0.000 1.053 89 T CB 1.220 69.661 68.868 -0.711 0.000 1.133 89 T HN 0.146 nan 8.240 nan 0.000 0.463 90 V N 5.638 125.500 119.914 -0.088 0.000 2.378 90 V HA 0.432 4.552 4.120 -0.000 0.000 0.288 90 V C 0.124 176.236 176.094 0.031 0.000 1.016 90 V CA -0.892 61.419 62.300 0.019 0.000 0.840 90 V CB 1.643 33.533 31.823 0.112 0.000 0.994 90 V HN 0.896 nan 8.190 nan 0.000 0.431 91 D N 3.594 124.005 120.400 0.019 0.000 2.360 91 D HA 0.226 4.866 4.640 -0.000 0.000 0.242 91 D C 0.739 177.048 176.300 0.015 0.000 1.184 91 D CA -0.253 53.763 54.000 0.027 0.000 0.930 91 D CB 0.547 41.359 40.800 0.020 0.000 1.161 91 D HN 0.444 nan 8.370 nan 0.000 0.447 92 R N 0.077 120.591 120.500 0.022 0.000 3.484 92 R HA -0.216 4.124 4.340 -0.000 0.000 0.260 92 R C 1.065 177.322 176.300 -0.073 0.000 1.053 92 R CA -0.012 56.068 56.100 -0.035 0.000 0.703 92 R CB -1.310 28.891 30.300 -0.165 0.000 1.089 92 R HN 0.483 nan 8.270 nan 0.000 0.459 93 L N -1.112 120.146 121.223 0.060 0.000 2.298 93 L HA 0.097 4.437 4.340 -0.000 0.000 0.209 93 L C 0.838 177.820 176.870 0.187 0.000 1.084 93 L CA 0.695 55.615 54.840 0.134 0.000 0.816 93 L CB 0.400 42.574 42.059 0.191 0.000 0.967 93 L HN 0.211 nan 8.230 nan 0.000 0.460 94 S N -0.489 115.289 115.700 0.129 0.000 2.501 94 S HA 0.678 5.148 4.470 -0.000 0.000 0.301 94 S C -0.176 174.464 174.600 0.068 0.000 1.096 94 S CA -0.606 57.566 58.200 -0.048 0.000 1.063 94 S CB 1.665 64.841 63.200 -0.042 0.000 1.042 94 S HN 0.229 nan 8.310 nan 0.000 0.494 95 A N 2.162 124.949 122.820 -0.056 0.000 2.322 95 A HA 0.588 4.908 4.320 -0.000 0.000 0.269 95 A C 1.057 178.558 177.584 -0.138 0.000 1.094 95 A CA 0.122 52.095 52.037 -0.108 0.000 0.807 95 A CB 0.297 19.200 19.000 -0.162 0.000 1.047 95 A HN 1.180 nan 8.150 nan 0.000 0.487 96 T N -2.601 111.853 114.554 -0.166 0.000 3.144 96 T HA 0.599 4.949 4.350 -0.000 0.000 0.290 96 T C -0.042 174.581 174.700 -0.128 0.000 0.966 96 T CA 0.700 62.729 62.100 -0.118 0.000 0.907 96 T CB -0.340 68.488 68.868 -0.067 0.000 1.152 96 T HN 2.149 nan 8.240 nan 0.000 0.532 97 A N -0.194 122.524 122.820 -0.170 0.000 2.590 97 A HA 0.658 4.978 4.320 -0.000 0.000 0.296 97 A C -0.810 176.677 177.584 -0.161 0.000 1.050 97 A CA -0.844 51.107 52.037 -0.142 0.000 0.697 97 A CB 0.630 19.558 19.000 -0.120 0.000 1.277 97 A HN 0.447 nan 8.150 nan 0.000 0.411 98 c N -0.310 118.220 118.600 -0.116 0.000 3.028 98 c HA 1.095 5.665 4.570 -0.000 0.000 0.338 98 c C 0.666 174.716 174.090 -0.067 0.000 1.366 98 c CA 0.013 56.284 56.329 -0.096 0.000 1.610 98 c CB 1.757 44.220 42.510 -0.078 0.000 2.063 98 c HN 2.094 nan 8.230 nan 0.000 0.463 99 G N -0.735 108.038 108.800 -0.046 0.000 2.411 99 G HA2 0.532 4.492 3.960 -0.000 0.000 0.295 99 G HA3 0.532 4.492 3.960 -0.000 0.000 0.295 99 G C -1.200 173.692 174.900 -0.014 0.000 1.542 99 G CA -0.337 44.745 45.100 -0.030 0.000 0.814 99 G HN 0.881 nan 8.290 nan 0.000 0.557 100 c N 0.000 118.596 118.600 -0.007 0.000 2.653 100 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 100 c CA 0.000 56.331 56.329 0.003 0.000 1.963 100 c CB 0.000 42.513 42.510 0.005 0.000 2.134 100 c HN 0.000 nan 8.230 nan 0.000 0.568