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 2ck2_1_B DATA FIRST_RESID 1 DATA SEQUENCE VSDVPRDIEV VAVTPTSALI SWDAPAVTIR YIRLTYGETG GNSPVQEITL DATA SEQUENCE PGSKSTYTIS GLKPGTDYTV TLYSVTGRGD SPASSKPASI NFRTEI 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.095 176.094 0.002 0.000 1.182 1 V CA 0.000 62.301 62.300 0.002 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 S N 0.953 116.654 115.700 0.002 0.000 3.697 2 S HA -0.157 4.311 4.470 -0.002 0.000 0.569 2 S C -0.485 174.116 174.600 0.001 0.000 0.803 2 S CA 0.857 59.057 58.200 0.001 0.000 1.299 2 S CB -0.633 62.567 63.200 -0.000 0.000 1.561 2 S HN 1.016 nan 8.310 nan 0.000 0.611 3 D N 2.820 123.220 120.400 -0.000 0.000 2.795 3 D HA 0.386 5.024 4.640 -0.002 0.000 0.335 3 D C 0.465 176.763 176.300 -0.004 0.000 1.262 3 D CA -0.209 53.792 54.000 0.001 0.000 0.885 3 D CB 1.174 41.975 40.800 0.002 0.000 1.047 3 D HN 0.534 nan 8.370 nan 0.000 0.500 4 V N 0.848 120.756 119.914 -0.011 0.000 3.170 4 V HA 0.322 4.440 4.120 -0.002 0.000 0.309 4 V C -2.022 174.057 176.094 -0.025 0.000 1.071 4 V CA -1.735 60.545 62.300 -0.033 0.000 1.063 4 V CB 0.675 32.467 31.823 -0.051 0.000 1.123 4 V HN 0.130 nan 8.190 nan 0.000 0.464 5 P HA 0.213 nan 4.420 nan 0.000 0.267 5 P C -0.597 176.730 177.300 0.045 0.000 1.200 5 P CA 0.160 63.251 63.100 -0.016 0.000 0.772 5 P CB 0.400 31.972 31.700 -0.213 0.000 0.855 6 R N 1.568 122.139 120.500 0.119 0.000 2.598 6 R HA 0.283 4.622 4.340 -0.002 0.000 0.279 6 R C -0.399 175.979 176.300 0.131 0.000 0.984 6 R CA -0.703 55.455 56.100 0.097 0.000 0.999 6 R CB 0.327 30.673 30.300 0.076 0.000 1.114 6 R HN 0.461 nan 8.270 nan 0.000 0.493 7 D N 1.232 121.686 120.400 0.090 0.000 2.803 7 D HA -0.158 4.481 4.640 -0.002 0.000 0.233 7 D C -0.483 175.895 176.300 0.130 0.000 1.182 7 D CA 0.522 54.574 54.000 0.087 0.000 0.726 7 D CB -0.568 40.272 40.800 0.066 0.000 0.987 7 D HN 0.235 nan 8.370 nan 0.000 0.412 8 I N 0.993 121.644 120.570 0.136 0.000 2.618 8 I HA 0.170 4.338 4.170 -0.002 0.000 0.284 8 I C 0.926 177.122 176.117 0.132 0.000 1.146 8 I CA 0.454 61.863 61.300 0.182 0.000 1.425 8 I CB 0.474 38.548 38.000 0.124 0.000 1.383 8 I HN 0.292 nan 8.210 nan 0.000 0.562 9 E N 5.423 125.703 120.200 0.134 0.000 2.314 9 E HA 0.440 4.788 4.350 -0.002 0.000 0.272 9 E C -1.718 174.903 176.600 0.034 0.000 0.884 9 E CA -0.675 55.766 56.400 0.069 0.000 0.753 9 E CB 2.490 32.211 29.700 0.035 0.000 1.213 9 E HN 0.284 nan 8.360 nan 0.000 0.432 10 V N 5.282 125.197 119.914 0.001 0.000 2.339 10 V HA 0.053 4.172 4.120 -0.002 0.000 0.261 10 V C 1.121 177.162 176.094 -0.087 0.000 1.058 10 V CA -0.158 62.087 62.300 -0.091 0.000 0.897 10 V CB 0.685 32.460 31.823 -0.079 0.000 1.052 10 V HN 0.685 nan 8.190 nan 0.000 0.480 11 V N 3.908 123.758 119.914 -0.107 0.000 2.283 11 V HA 0.141 4.260 4.120 -0.002 0.000 0.243 11 V C 1.038 177.074 176.094 -0.097 0.000 1.039 11 V CA 1.837 64.082 62.300 -0.091 0.000 1.016 11 V CB -0.217 31.546 31.823 -0.099 0.000 0.650 11 V HN 0.895 nan 8.190 nan 0.000 0.449 12 A N -1.329 121.411 122.820 -0.134 0.000 2.606 12 A HA 0.750 5.069 4.320 -0.002 0.000 0.293 12 A C -1.486 176.001 177.584 -0.162 0.000 1.082 12 A CA -0.370 51.596 52.037 -0.118 0.000 0.685 12 A CB 2.120 21.061 19.000 -0.098 0.000 1.284 12 A HN 0.004 nan 8.150 nan 0.000 0.408 13 V N 0.561 120.407 119.914 -0.113 0.000 2.971 13 V HA 0.805 4.924 4.120 -0.002 0.000 0.309 13 V C 0.184 176.250 176.094 -0.046 0.000 1.130 13 V CA 0.168 62.404 62.300 -0.106 0.000 0.964 13 V CB 2.355 34.143 31.823 -0.058 0.000 1.029 13 V HN 1.499 nan 8.190 nan 0.000 0.427 14 T N 1.039 115.574 114.554 -0.032 0.000 2.724 14 T HA 0.557 4.906 4.350 -0.002 0.000 0.274 14 T C -2.501 172.216 174.700 0.029 0.000 0.984 14 T CA -1.939 60.156 62.100 -0.008 0.000 1.024 14 T CB 2.166 71.018 68.868 -0.026 0.000 1.320 14 T HN 0.327 nan 8.240 nan 0.000 0.555 15 P HA 0.051 nan 4.420 nan 0.000 0.219 15 P C 1.164 178.504 177.300 0.066 0.000 1.150 15 P CA 1.217 64.351 63.100 0.056 0.000 0.814 15 P CB -0.046 31.678 31.700 0.041 0.000 0.787 16 T N -5.583 108.990 114.554 0.032 0.000 3.132 16 T HA 0.360 4.709 4.350 -0.002 0.000 0.274 16 T C 0.375 175.057 174.700 -0.030 0.000 1.011 16 T CA -0.190 61.922 62.100 0.020 0.000 0.899 16 T CB -0.336 68.540 68.868 0.013 0.000 1.089 16 T HN 0.108 nan 8.240 nan 0.000 0.543 17 S N -0.196 115.476 115.700 -0.046 0.000 2.672 17 S HA 0.860 5.329 4.470 -0.002 0.000 0.271 17 S C -1.679 172.826 174.600 -0.158 0.000 1.171 17 S CA -0.669 57.459 58.200 -0.121 0.000 0.817 17 S CB 1.460 64.577 63.200 -0.139 0.000 1.150 17 S HN 1.106 nan 8.310 nan 0.000 0.478 18 A N 0.401 123.059 122.820 -0.269 0.000 2.513 18 A HA 0.670 4.989 4.320 -0.002 0.000 0.296 18 A C -1.572 175.794 177.584 -0.363 0.000 1.052 18 A CA -0.572 51.216 52.037 -0.416 0.000 0.714 18 A CB 1.301 19.773 19.000 -0.879 0.000 1.279 18 A HN 1.476 nan 8.150 nan 0.000 0.397 19 L N 4.397 125.442 121.223 -0.297 0.000 2.260 19 L HA 0.636 4.975 4.340 -0.002 0.000 0.289 19 L C -0.885 175.872 176.870 -0.188 0.000 1.057 19 L CA -0.188 54.519 54.840 -0.222 0.000 0.811 19 L CB 0.251 42.205 42.059 -0.176 0.000 1.184 19 L HN 0.532 nan 8.230 nan 0.000 0.429 20 I N 4.090 124.607 120.570 -0.088 0.000 2.493 20 I HA 0.581 4.749 4.170 -0.002 0.000 0.298 20 I C 0.234 176.394 176.117 0.071 0.000 0.998 20 I CA -0.259 61.068 61.300 0.046 0.000 1.137 20 I CB 1.619 39.745 38.000 0.210 0.000 1.310 20 I HN 0.787 nan 8.210 nan 0.000 0.445 21 S N 4.756 120.499 115.700 0.072 0.000 2.627 21 S HA 0.893 5.361 4.470 -0.002 0.000 0.283 21 S C -1.527 173.143 174.600 0.117 0.000 1.127 21 S CA -0.557 57.545 58.200 -0.164 0.000 0.863 21 S CB 2.664 65.742 63.200 -0.203 0.000 1.121 21 S HN 0.755 nan 8.310 nan 0.000 0.479 22 W N -0.258 121.048 121.300 0.009 0.000 2.982 22 W HA 0.684 5.344 4.660 -0.001 0.000 0.344 22 W C -2.322 174.202 176.519 0.009 0.000 1.215 22 W CA -0.631 56.719 57.345 0.009 0.000 1.182 22 W CB 0.061 29.529 29.460 0.013 0.000 1.437 22 W HN 0.510 nan 8.180 nan 0.000 0.570 23 D N 1.435 121.971 120.400 0.226 0.000 2.256 23 D HA 0.519 5.157 4.640 -0.002 0.000 0.246 23 D C -0.081 176.372 176.300 0.254 0.000 1.042 23 D CA -0.292 53.789 54.000 0.135 0.000 0.841 23 D CB 2.043 42.889 40.800 0.078 0.000 1.223 23 D HN 0.717 nan 8.370 nan 0.000 0.470 24 A N 3.408 126.356 122.820 0.213 0.000 2.425 24 A HA 0.416 4.734 4.320 -0.002 0.000 0.242 24 A C -1.872 175.781 177.584 0.114 0.000 1.077 24 A CA -0.694 51.462 52.037 0.199 0.000 0.781 24 A CB -0.173 18.921 19.000 0.156 0.000 1.020 24 A HN 0.374 nan 8.150 nan 0.000 0.494 25 P HA 0.226 nan 4.420 nan 0.000 0.286 25 P C 0.765 178.089 177.300 0.040 0.000 1.293 25 P CA 0.453 63.584 63.100 0.051 0.000 0.770 25 P CB 0.696 32.416 31.700 0.032 0.000 1.206 26 A N 0.063 122.900 122.820 0.027 0.000 1.929 26 A HA 0.013 4.331 4.320 -0.002 0.000 0.216 26 A C 1.299 178.893 177.584 0.018 0.000 1.176 26 A CA 1.446 53.496 52.037 0.021 0.000 0.628 26 A CB -1.423 17.587 19.000 0.016 0.000 0.816 26 A HN 0.502 nan 8.150 nan 0.000 0.444 27 V N -1.595 118.328 119.914 0.014 0.000 2.775 27 V HA 0.431 4.549 4.120 -0.002 0.000 0.299 27 V C 0.202 176.302 176.094 0.010 0.000 1.062 27 V CA -0.564 61.741 62.300 0.008 0.000 1.063 27 V CB 0.274 32.097 31.823 -0.000 0.000 0.994 27 V HN 0.242 nan 8.190 nan 0.000 0.483 28 T N 6.570 121.128 114.554 0.007 0.000 2.928 28 T HA 0.428 4.776 4.350 -0.002 0.000 0.305 28 T C 0.143 174.841 174.700 -0.003 0.000 1.035 28 T CA 0.449 62.555 62.100 0.010 0.000 1.145 28 T CB 0.009 68.882 68.868 0.008 0.000 0.963 28 T HN 0.911 nan 8.240 nan 0.000 0.545 29 I N 0.068 120.641 120.570 0.004 0.000 2.569 29 I HA 0.557 4.726 4.170 -0.002 0.000 0.296 29 I C 0.873 176.980 176.117 -0.017 0.000 1.028 29 I CA -1.235 60.048 61.300 -0.027 0.000 1.082 29 I CB 2.187 40.177 38.000 -0.016 0.000 1.264 29 I HN 0.407 nan 8.210 nan 0.000 0.429 30 R N 3.227 123.674 120.500 -0.088 0.000 2.119 30 R HA 0.117 4.455 4.340 -0.002 0.000 0.222 30 R C -0.730 175.663 176.300 0.155 0.000 1.088 30 R CA 1.114 57.213 56.100 -0.001 0.000 0.984 30 R CB -0.013 30.253 30.300 -0.057 0.000 0.884 30 R HN 0.821 nan 8.270 nan 0.000 0.447 31 Y N -3.211 117.103 120.300 0.023 0.000 2.732 31 Y HA 0.420 4.968 4.550 -0.003 0.000 0.342 31 Y C -1.185 174.722 175.900 0.012 0.000 1.203 31 Y CA -1.561 56.553 58.100 0.024 0.000 1.092 31 Y CB 0.706 39.173 38.460 0.013 0.000 1.345 31 Y HN -0.352 nan 8.280 nan 0.000 0.458 32 I N 2.684 123.386 120.570 0.220 0.000 2.359 32 I HA 0.430 4.599 4.170 -0.002 0.000 0.294 32 I C -0.175 176.006 176.117 0.107 0.000 0.987 32 I CA -0.534 60.806 61.300 0.067 0.000 1.225 32 I CB 1.547 39.519 38.000 -0.047 0.000 1.366 32 I HN 0.726 nan 8.210 nan 0.000 0.466 33 R N 6.426 126.985 120.500 0.097 0.000 2.215 33 R HA 0.541 4.880 4.340 -0.002 0.000 0.336 33 R C -1.274 175.086 176.300 0.100 0.000 0.996 33 R CA -0.516 55.662 56.100 0.130 0.000 0.847 33 R CB 1.053 31.444 30.300 0.151 0.000 1.127 33 R HN 0.597 nan 8.270 nan 0.000 0.465 34 L N 4.392 125.624 121.223 0.015 0.000 2.313 34 L HA 0.561 4.900 4.340 -0.002 0.000 0.283 34 L C -0.731 176.207 176.870 0.114 0.000 1.013 34 L CA -0.282 54.559 54.840 0.001 0.000 0.816 34 L CB 1.934 43.916 42.059 -0.129 0.000 1.236 34 L HN 0.779 nan 8.230 nan 0.000 0.419 35 T N 0.913 115.571 114.554 0.173 0.000 2.916 35 T HA 0.737 5.085 4.350 -0.002 0.000 0.292 35 T C -0.981 173.882 174.700 0.271 0.000 1.055 35 T CA -0.559 61.639 62.100 0.163 0.000 1.009 35 T CB 1.816 70.775 68.868 0.153 0.000 1.118 35 T HN 0.606 nan 8.240 nan 0.000 0.497 36 Y N -1.488 118.877 120.300 0.110 0.000 2.565 36 Y HA 0.791 5.339 4.550 -0.002 0.000 0.330 36 Y C -0.602 175.396 175.900 0.163 0.000 1.150 36 Y CA -0.988 57.197 58.100 0.141 0.000 1.055 36 Y CB 1.009 39.566 38.460 0.162 0.000 1.337 36 Y HN 1.177 nan 8.280 nan 0.000 0.457 37 G N 1.090 110.079 108.800 0.316 0.000 2.576 37 G HA2 0.416 4.374 3.960 -0.002 0.000 0.290 37 G HA3 0.416 4.374 3.960 -0.002 0.000 0.290 37 G C -1.939 173.106 174.900 0.241 0.000 1.442 37 G CA -1.242 44.011 45.100 0.256 0.000 0.792 37 G HN 0.743 nan 8.290 nan 0.000 0.491 38 E N 0.732 120.934 120.200 0.003 0.000 2.415 38 E HA 0.241 4.589 4.350 -0.002 0.000 0.263 38 E C 0.215 176.707 176.600 -0.180 0.000 0.995 38 E CA 0.317 56.507 56.400 -0.350 0.000 0.915 38 E CB 0.501 29.993 29.700 -0.346 0.000 0.951 38 E HN 0.340 nan 8.360 nan 0.000 0.449 39 T N 2.376 116.806 114.554 -0.207 0.000 2.908 39 T HA 0.121 4.469 4.350 -0.002 0.000 0.301 39 T C 1.208 175.850 174.700 -0.096 0.000 1.019 39 T CA 0.683 62.714 62.100 -0.116 0.000 1.152 39 T CB 0.487 69.284 68.868 -0.118 0.000 0.966 39 T HN 0.813 nan 8.240 nan 0.000 0.540 40 G N 2.724 111.488 108.800 -0.059 0.000 2.233 40 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.270 40 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.270 40 G C 0.401 175.270 174.900 -0.052 0.000 1.011 40 G CA -0.099 44.972 45.100 -0.048 0.000 0.762 40 G HN 1.183 nan 8.290 nan 0.000 0.511 41 G N -0.395 108.370 108.800 -0.059 0.000 2.329 41 G HA2 0.483 4.441 3.960 -0.002 0.000 0.309 41 G HA3 0.483 4.441 3.960 -0.002 0.000 0.309 41 G C 0.289 175.169 174.900 -0.033 0.000 1.110 41 G CA -0.497 44.570 45.100 -0.055 0.000 0.923 41 G HN 0.430 nan 8.290 nan 0.000 0.430 42 N N 1.927 120.611 118.700 -0.027 0.000 3.105 42 N HA 0.082 4.820 4.740 -0.002 0.000 0.309 42 N C -0.116 175.385 175.510 -0.016 0.000 1.291 42 N CA -0.057 52.982 53.050 -0.019 0.000 1.153 42 N CB 0.213 38.690 38.487 -0.016 0.000 1.447 42 N HN 0.221 nan 8.380 nan 0.000 0.555 43 S N 0.943 116.633 115.700 -0.016 0.000 2.570 43 S HA 0.422 4.890 4.470 -0.002 0.000 0.286 43 S C -2.340 172.251 174.600 -0.014 0.000 1.099 43 S CA -1.138 57.055 58.200 -0.012 0.000 0.913 43 S CB 1.908 65.104 63.200 -0.007 0.000 1.085 43 S HN 0.220 nan 8.310 nan 0.000 0.480 44 P HA 0.074 nan 4.420 nan 0.000 0.260 44 P C -0.667 176.604 177.300 -0.048 0.000 1.185 44 P CA -0.046 63.037 63.100 -0.028 0.000 0.763 44 P CB 0.077 31.761 31.700 -0.026 0.000 0.776 45 V N 4.757 124.636 119.914 -0.057 0.000 2.637 45 V HA -0.006 4.113 4.120 -0.002 0.000 0.296 45 V C 1.028 177.014 176.094 -0.180 0.000 1.046 45 V CA -0.044 62.196 62.300 -0.099 0.000 1.066 45 V CB 0.574 32.367 31.823 -0.049 0.000 0.968 45 V HN 0.536 nan 8.190 nan 0.000 0.483 46 Q N 3.850 123.417 119.800 -0.389 0.000 2.286 46 Q HA 0.346 4.684 4.340 -0.002 0.000 0.257 46 Q C -0.159 175.614 176.000 -0.378 0.000 0.941 46 Q CA 0.014 55.531 55.803 -0.478 0.000 0.912 46 Q CB 1.543 29.737 28.738 -0.906 0.000 1.192 46 Q HN 0.698 nan 8.270 nan 0.000 0.410 47 E N 2.933 123.042 120.200 -0.152 0.000 2.227 47 E HA 0.572 4.921 4.350 -0.002 0.000 0.268 47 E C -1.095 175.500 176.600 -0.007 0.000 0.907 47 E CA -0.742 55.630 56.400 -0.048 0.000 0.786 47 E CB 1.334 31.013 29.700 -0.036 0.000 1.191 47 E HN 0.524 nan 8.360 nan 0.000 0.411 48 I N 2.071 122.642 120.570 0.002 0.000 2.610 48 I HA 0.153 4.321 4.170 -0.002 0.000 0.289 48 I C -0.556 175.513 176.117 -0.079 0.000 1.163 48 I CA -0.582 60.690 61.300 -0.047 0.000 1.044 48 I CB 2.401 40.335 38.000 -0.109 0.000 1.251 48 I HN 0.270 nan 8.210 nan 0.000 0.424 49 T N 6.928 121.436 114.554 -0.078 0.000 2.767 49 T HA 0.643 4.991 4.350 -0.002 0.000 0.288 49 T C -0.155 174.498 174.700 -0.077 0.000 0.963 49 T CA -0.276 61.781 62.100 -0.072 0.000 1.019 49 T CB 0.672 69.434 68.868 -0.177 0.000 0.923 49 T HN 0.253 nan 8.240 nan 0.000 0.468 50 L N 4.443 125.661 121.223 -0.008 0.000 2.319 50 L HA 0.530 4.868 4.340 -0.002 0.000 0.267 50 L C -2.408 174.529 176.870 0.112 0.000 1.011 50 L CA -2.977 51.885 54.840 0.037 0.000 0.818 50 L CB 1.461 43.565 42.059 0.076 0.000 1.316 50 L HN 0.301 nan 8.230 nan 0.000 0.432 51 P HA 0.006 nan 4.420 nan 0.000 0.267 51 P C 0.758 178.164 177.300 0.176 0.000 1.205 51 P CA 0.136 63.312 63.100 0.128 0.000 0.765 51 P CB 0.846 32.603 31.700 0.096 0.000 0.828 52 G N 2.548 111.461 108.800 0.189 0.000 2.499 52 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.221 52 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.221 52 G C 1.338 176.337 174.900 0.165 0.000 1.109 52 G CA 1.034 46.238 45.100 0.172 0.000 0.749 52 G HN 0.572 nan 8.290 nan 0.000 0.568 53 S N -0.609 115.172 115.700 0.135 0.000 2.562 53 S HA 0.200 4.669 4.470 -0.002 0.000 0.221 53 S C 0.997 175.661 174.600 0.106 0.000 0.975 53 S CA -0.007 58.256 58.200 0.105 0.000 0.918 53 S CB 0.188 63.430 63.200 0.070 0.000 0.772 53 S HN 0.256 nan 8.310 nan 0.000 0.531 54 K N 2.166 122.663 120.400 0.162 0.000 2.326 54 K HA 0.203 4.522 4.320 -0.002 0.000 0.275 54 K C 0.517 177.175 176.600 0.098 0.000 1.018 54 K CA 0.469 56.843 56.287 0.144 0.000 0.962 54 K CB 0.967 33.614 32.500 0.245 0.000 0.953 54 K HN 0.460 nan 8.250 nan 0.000 0.475 55 S N -0.673 114.860 115.700 -0.278 0.000 2.666 55 S HA 0.044 4.512 4.470 -0.002 0.000 0.239 55 S C 0.304 174.026 174.600 -1.464 0.000 1.031 55 S CA -0.463 57.220 58.200 -0.863 0.000 1.015 55 S CB 0.224 63.143 63.200 -0.468 0.000 0.981 55 S HN 0.686 nan 8.310 nan 0.000 0.547 56 T N -1.396 112.598 114.554 -0.933 0.000 2.843 56 T HA 0.706 5.054 4.350 -0.002 0.000 0.302 56 T C -1.742 172.909 174.700 -0.082 0.000 1.232 56 T CA -0.698 61.009 62.100 -0.656 0.000 1.009 56 T CB 2.012 70.685 68.868 -0.325 0.000 1.254 56 T HN 0.281 nan 8.240 nan 0.000 0.504 57 Y N -0.108 120.164 120.300 -0.047 0.000 2.424 57 Y HA 0.505 5.053 4.550 -0.003 0.000 0.323 57 Y C -1.313 174.592 175.900 0.009 0.000 1.174 57 Y CA -0.572 57.586 58.100 0.095 0.000 1.060 57 Y CB 1.990 40.635 38.460 0.308 0.000 1.314 57 Y HN 0.950 nan 8.280 nan 0.000 0.439 58 T N 7.279 121.336 114.554 -0.828 0.000 2.753 58 T HA 0.525 4.874 4.350 -0.002 0.000 0.297 58 T C -0.038 174.114 174.700 -0.913 0.000 0.981 58 T CA -0.318 61.390 62.100 -0.653 0.000 0.956 58 T CB 0.011 68.634 68.868 -0.408 0.000 0.936 58 T HN 0.431 nan 8.240 nan 0.000 0.463 59 I N 3.809 124.021 120.570 -0.597 0.000 2.441 59 I HA 0.322 4.490 4.170 -0.002 0.000 0.287 59 I C 0.801 176.706 176.117 -0.353 0.000 1.049 59 I CA -0.124 60.877 61.300 -0.498 0.000 1.381 59 I CB 0.774 38.459 38.000 -0.525 0.000 1.409 59 I HN 0.651 nan 8.210 nan 0.000 0.523 60 S N 2.938 118.491 115.700 -0.245 0.000 2.704 60 S HA 0.789 5.258 4.470 -0.002 0.000 0.296 60 S C 0.401 174.974 174.600 -0.046 0.000 1.138 60 S CA -0.268 57.851 58.200 -0.135 0.000 0.875 60 S CB 1.729 64.864 63.200 -0.108 0.000 1.151 60 S HN 1.127 nan 8.310 nan 0.000 0.500 61 G N -0.021 108.773 108.800 -0.011 0.000 2.176 61 G HA2 -0.182 3.776 3.960 -0.002 0.000 0.252 61 G HA3 -0.182 3.776 3.960 -0.002 0.000 0.252 61 G C -0.289 174.650 174.900 0.064 0.000 1.024 61 G CA 0.373 45.498 45.100 0.042 0.000 0.755 61 G HN 0.692 nan 8.290 nan 0.000 0.507 62 L N -0.979 120.255 121.223 0.019 0.000 2.387 62 L HA 0.589 4.928 4.340 -0.002 0.000 0.266 62 L C 0.856 177.819 176.870 0.155 0.000 1.059 62 L CA -1.053 53.813 54.840 0.044 0.000 0.801 62 L CB 0.940 42.877 42.059 -0.204 0.000 1.223 62 L HN 0.024 nan 8.230 nan 0.000 0.456 63 K N 1.226 121.807 120.400 0.302 0.000 2.143 63 K HA 0.378 4.696 4.320 -0.002 0.000 0.272 63 K C -2.442 174.286 176.600 0.214 0.000 1.001 63 K CA -1.670 54.745 56.287 0.214 0.000 0.915 63 K CB 0.749 33.358 32.500 0.181 0.000 1.047 63 K HN 0.200 nan 8.250 nan 0.000 0.458 64 P HA -0.007 nan 4.420 nan 0.000 0.272 64 P C 0.186 177.546 177.300 0.100 0.000 1.230 64 P CA 0.146 63.314 63.100 0.113 0.000 0.788 64 P CB 0.520 32.264 31.700 0.073 0.000 0.949 65 G N 0.607 109.463 108.800 0.095 0.000 2.379 65 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.297 65 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.297 65 G C -0.059 174.866 174.900 0.042 0.000 1.004 65 G CA 0.356 45.496 45.100 0.066 0.000 0.921 65 G HN 0.582 nan 8.290 nan 0.000 0.511 66 T N 0.383 114.978 114.554 0.068 0.000 2.856 66 T HA 0.484 4.832 4.350 -0.002 0.000 0.283 66 T C -0.511 174.109 174.700 -0.133 0.000 1.008 66 T CA -0.682 61.381 62.100 -0.062 0.000 0.997 66 T CB 1.737 70.545 68.868 -0.099 0.000 0.992 66 T HN 0.150 nan 8.240 nan 0.000 0.454 67 D N 1.984 122.216 120.400 -0.280 0.000 2.277 67 D HA 0.328 4.966 4.640 -0.002 0.000 0.249 67 D C -0.778 175.213 176.300 -0.516 0.000 1.134 67 D CA 0.200 54.028 54.000 -0.287 0.000 0.863 67 D CB 0.880 41.565 40.800 -0.191 0.000 1.143 67 D HN 0.437 nan 8.370 nan 0.000 0.458 68 Y N 0.112 120.127 120.300 -0.474 0.000 2.536 68 Y HA 0.319 4.867 4.550 -0.003 0.000 0.347 68 Y C 0.558 176.203 175.900 -0.426 0.000 1.000 68 Y CA -0.724 57.099 58.100 -0.463 0.000 1.051 68 Y CB 2.233 40.328 38.460 -0.609 0.000 1.259 68 Y HN 0.038 nan 8.280 nan 0.000 0.468 69 T N 2.653 117.220 114.554 0.023 0.000 2.792 69 T HA 0.566 4.914 4.350 -0.002 0.000 0.280 69 T C -0.978 173.830 174.700 0.179 0.000 0.990 69 T CA -0.620 61.515 62.100 0.058 0.000 0.960 69 T CB 0.961 69.855 68.868 0.042 0.000 0.939 69 T HN 0.282 nan 8.240 nan 0.000 0.439 70 V N 3.588 123.628 119.914 0.210 0.000 2.459 70 V HA 0.644 4.763 4.120 -0.002 0.000 0.295 70 V C 0.040 176.198 176.094 0.107 0.000 1.029 70 V CA -0.606 61.841 62.300 0.246 0.000 0.874 70 V CB 2.040 34.057 31.823 0.323 0.000 0.985 70 V HN 0.983 nan 8.190 nan 0.000 0.438 71 T N 6.044 120.630 114.554 0.053 0.000 2.881 71 T HA 0.686 5.034 4.350 -0.002 0.000 0.290 71 T C -0.703 173.860 174.700 -0.228 0.000 1.000 71 T CA -0.404 61.622 62.100 -0.124 0.000 0.978 71 T CB 1.282 70.070 68.868 -0.134 0.000 0.997 71 T HN 0.356 nan 8.240 nan 0.000 0.443 72 L N 2.979 123.959 121.223 -0.405 0.000 2.346 72 L HA 0.690 5.028 4.340 -0.002 0.000 0.274 72 L C -1.356 175.189 176.870 -0.542 0.000 1.007 72 L CA -1.129 53.463 54.840 -0.413 0.000 0.818 72 L CB 1.502 43.267 42.059 -0.490 0.000 1.284 72 L HN 0.648 nan 8.230 nan 0.000 0.424 73 Y N -0.313 119.891 120.300 -0.160 0.000 2.457 73 Y HA 0.364 4.913 4.550 -0.002 0.000 0.343 73 Y C -0.025 175.793 175.900 -0.137 0.000 0.994 73 Y CA -0.791 57.238 58.100 -0.118 0.000 1.031 73 Y CB 2.315 40.727 38.460 -0.079 0.000 1.246 73 Y HN 0.392 nan 8.280 nan 0.000 0.449 74 S N 2.038 117.751 115.700 0.021 0.000 2.475 74 S HA 0.478 4.947 4.470 -0.002 0.000 0.281 74 S C -0.516 174.032 174.600 -0.087 0.000 1.198 74 S CA -0.724 57.449 58.200 -0.045 0.000 1.063 74 S CB 0.757 63.933 63.200 -0.041 0.000 0.972 74 S HN 0.373 nan 8.310 nan 0.000 0.486 75 V N 4.175 123.958 119.914 -0.218 0.000 2.333 75 V HA 0.243 4.361 4.120 -0.002 0.000 0.274 75 V C 1.322 177.185 176.094 -0.385 0.000 1.028 75 V CA -0.375 61.685 62.300 -0.400 0.000 0.851 75 V CB 0.690 31.979 31.823 -0.891 0.000 1.000 75 V HN 1.110 nan 8.190 nan 0.000 0.456 76 T N 1.091 115.511 114.554 -0.224 0.000 3.040 76 T HA 0.205 4.554 4.350 -0.002 0.000 0.252 76 T C 1.033 175.655 174.700 -0.129 0.000 1.064 76 T CA 0.547 62.557 62.100 -0.150 0.000 1.110 76 T CB 0.336 69.155 68.868 -0.082 0.000 0.921 76 T HN 0.672 nan 8.240 nan 0.000 0.480 77 G N 2.161 110.881 108.800 -0.134 0.000 2.563 77 G HA2 0.578 4.537 3.960 -0.002 0.000 0.283 77 G HA3 0.578 4.537 3.960 -0.002 0.000 0.283 77 G C -0.431 174.431 174.900 -0.062 0.000 1.309 77 G CA -1.018 44.034 45.100 -0.080 0.000 1.022 77 G HN 0.576 nan 8.290 nan 0.000 0.501 78 R N -1.001 119.491 120.500 -0.013 0.000 2.854 78 R HA 0.831 5.170 4.340 -0.002 0.000 0.271 78 R C 0.125 176.444 176.300 0.031 0.000 0.996 78 R CA -0.106 56.011 56.100 0.029 0.000 0.961 78 R CB 0.595 30.913 30.300 0.029 0.000 1.182 78 R HN 1.981 nan 8.270 nan 0.000 0.479 79 G N 0.714 109.544 108.800 0.050 0.000 2.422 79 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.607 79 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.607 79 G C -0.735 174.192 174.900 0.045 0.000 1.270 79 G CA 0.023 45.144 45.100 0.035 0.000 0.992 79 G HN 0.595 nan 8.290 nan 0.000 0.499 80 D N -0.822 119.593 120.400 0.026 0.000 2.339 80 D HA 0.371 5.010 4.640 -0.002 0.000 0.217 80 D C 1.226 177.536 176.300 0.016 0.000 1.050 80 D CA 1.378 55.392 54.000 0.022 0.000 0.856 80 D CB 0.238 41.043 40.800 0.008 0.000 0.922 80 D HN 0.556 nan 8.370 nan 0.000 0.518 81 S N 0.124 115.831 115.700 0.011 0.000 2.569 81 S HA 0.325 4.793 4.470 -0.002 0.000 0.215 81 S C -2.555 172.039 174.600 -0.010 0.000 1.096 81 S CA -1.066 57.131 58.200 -0.004 0.000 1.183 81 S CB -0.081 63.112 63.200 -0.011 0.000 1.324 81 S HN -0.047 nan 8.310 nan 0.000 0.421 82 P HA 0.260 nan 4.420 nan 0.000 0.267 82 P C -0.371 176.893 177.300 -0.061 0.000 1.200 82 P CA -0.098 62.983 63.100 -0.033 0.000 0.772 82 P CB 0.406 32.082 31.700 -0.041 0.000 0.855 83 A N 1.924 124.705 122.820 -0.065 0.000 2.511 83 A HA 0.420 4.738 4.320 -0.002 0.000 0.242 83 A C 0.492 178.025 177.584 -0.085 0.000 1.069 83 A CA 0.370 52.370 52.037 -0.061 0.000 0.763 83 A CB -0.303 18.668 19.000 -0.049 0.000 1.001 83 A HN 0.486 nan 8.150 nan 0.000 0.498 84 S N 1.131 116.793 115.700 -0.063 0.000 2.570 84 S HA 0.659 5.128 4.470 -0.002 0.000 0.286 84 S C 0.168 174.768 174.600 0.000 0.000 1.099 84 S CA 0.011 58.179 58.200 -0.053 0.000 0.913 84 S CB 1.298 64.453 63.200 -0.075 0.000 1.085 84 S HN 1.779 nan 8.310 nan 0.000 0.480 85 S N 2.970 118.688 115.700 0.031 0.000 2.634 85 S HA 0.424 4.893 4.470 -0.002 0.000 0.261 85 S C 0.153 174.819 174.600 0.109 0.000 1.271 85 S CA -0.495 57.731 58.200 0.044 0.000 0.985 85 S CB 0.327 63.538 63.200 0.019 0.000 0.968 85 S HN 0.857 nan 8.310 nan 0.000 0.568 86 K N 0.955 121.394 120.400 0.065 0.000 2.180 86 K HA 0.339 4.658 4.320 -0.002 0.000 0.251 86 K C -2.290 174.324 176.600 0.023 0.000 1.014 86 K CA -1.960 54.373 56.287 0.075 0.000 0.913 86 K CB 0.143 32.659 32.500 0.026 0.000 1.008 86 K HN 0.522 nan 8.250 nan 0.000 0.490 87 P HA 0.146 nan 4.420 nan 0.000 0.277 87 P C -1.709 175.428 177.300 -0.273 0.000 1.240 87 P CA -0.382 62.475 63.100 -0.406 0.000 0.798 87 P CB 1.307 32.798 31.700 -0.349 0.000 0.979 88 A N 1.699 124.313 122.820 -0.344 0.000 2.375 88 A HA 0.635 4.954 4.320 -0.002 0.000 0.295 88 A C -0.258 177.218 177.584 -0.180 0.000 1.066 88 A CA -0.392 51.529 52.037 -0.193 0.000 0.722 88 A CB 0.950 19.855 19.000 -0.157 0.000 1.206 88 A HN 0.603 nan 8.150 nan 0.000 0.435 89 S N 2.022 117.666 115.700 -0.093 0.000 2.627 89 S HA 0.894 5.362 4.470 -0.002 0.000 0.283 89 S C -0.626 173.989 174.600 0.024 0.000 1.127 89 S CA -0.592 57.584 58.200 -0.040 0.000 0.863 89 S CB 1.933 65.110 63.200 -0.039 0.000 1.121 89 S HN 1.925 nan 8.310 nan 0.000 0.479 90 I N -0.954 119.664 120.570 0.080 0.000 2.913 90 I HA 0.682 4.850 4.170 -0.002 0.000 0.302 90 I C -2.001 174.219 176.117 0.172 0.000 1.246 90 I CA -1.036 60.337 61.300 0.121 0.000 1.010 90 I CB 1.177 39.266 38.000 0.148 0.000 1.259 90 I HN 0.814 nan 8.210 nan 0.000 0.434 91 N N 4.017 122.805 118.700 0.147 0.000 2.384 91 N HA 0.886 5.625 4.740 -0.002 0.000 0.301 91 N C -1.071 174.557 175.510 0.197 0.000 1.133 91 N CA -0.335 52.769 53.050 0.090 0.000 0.853 91 N CB 2.125 40.620 38.487 0.012 0.000 1.241 91 N HN 0.661 nan 8.380 nan 0.000 0.502 92 F N -2.193 117.815 119.950 0.096 0.000 2.741 92 F HA 0.607 5.133 4.527 -0.002 0.000 0.313 92 F C -1.207 174.663 175.800 0.117 0.000 1.153 92 F CA -1.271 56.781 58.000 0.087 0.000 0.931 92 F CB 1.497 40.542 39.000 0.076 0.000 1.335 92 F HN 0.253 nan 8.300 nan 0.000 0.460 93 R N 1.045 121.713 120.500 0.280 0.000 2.599 93 R HA 0.612 4.951 4.340 -0.002 0.000 0.295 93 R C -0.974 175.534 176.300 0.347 0.000 0.963 93 R CA -0.469 55.745 56.100 0.190 0.000 0.883 93 R CB 2.032 32.389 30.300 0.096 0.000 1.171 93 R HN 1.016 nan 8.270 nan 0.000 0.450 94 T N 0.387 115.143 114.554 0.337 0.000 2.868 94 T HA 0.189 4.537 4.350 -0.002 0.000 0.292 94 T C 0.252 175.049 174.700 0.162 0.000 1.028 94 T CA -0.737 61.531 62.100 0.280 0.000 1.059 94 T CB 1.011 70.044 68.868 0.276 0.000 0.991 94 T HN 0.537 nan 8.240 nan 0.000 0.531 95 E N 0.552 120.820 120.200 0.113 0.000 2.409 95 E HA 0.280 4.628 4.350 -0.002 0.000 0.257 95 E C 0.697 177.338 176.600 0.069 0.000 1.150 95 E CA -0.486 55.959 56.400 0.074 0.000 0.942 95 E CB 0.439 30.168 29.700 0.048 0.000 0.979 95 E HN 0.695 nan 8.360 nan 0.000 0.447 96 I N 0.000 120.600 120.570 0.051 0.000 2.984 96 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 96 I CA 0.000 61.326 61.300 0.044 0.000 1.566 96 I CB 0.000 38.020 38.000 0.033 0.000 1.214 96 I HN 0.000 nan 8.210 nan 0.000 0.494