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 1hcn_1_A DATA FIRST_RESID 5 DATA SEQUENCE QDcPEcTLQE NPFFSQPGAP ILQcMGccFS RAYPTPLRSK KTMLVQKNVT DATA SEQUENCE SESTccVAKS YNRVTVMGGF KVENHTAcHc STcYY 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.012 176.000 0.019 0.000 1.003 5 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 5 Q CB 0.000 28.745 28.738 0.013 0.000 1.108 6 D N -0.438 119.973 120.400 0.019 0.000 2.457 6 D HA 0.565 5.204 4.640 -0.002 0.000 0.240 6 D C -1.395 174.919 176.300 0.023 0.000 1.041 6 D CA -0.262 53.752 54.000 0.023 0.000 0.861 6 D CB 1.723 42.535 40.800 0.020 0.000 1.394 6 D HN 0.581 nan 8.370 nan 0.000 0.473 7 c N 4.079 122.696 118.600 0.029 0.000 2.376 7 c HA 0.665 5.234 4.570 -0.002 0.000 0.335 7 c C -2.189 171.919 174.090 0.029 0.000 1.229 7 c CA -1.636 54.710 56.329 0.028 0.000 1.867 7 c CB 0.916 43.445 42.510 0.031 0.000 2.319 7 c HN 0.489 nan 8.230 nan 0.000 0.515 8 P HA 0.103 nan 4.420 nan 0.000 0.271 8 P C -0.490 176.830 177.300 0.033 0.000 1.220 8 P CA 0.356 63.473 63.100 0.028 0.000 0.768 8 P CB 0.417 32.133 31.700 0.026 0.000 0.848 9 E N 2.502 122.721 120.200 0.032 0.000 2.467 9 E HA -0.073 4.276 4.350 -0.002 0.000 0.264 9 E C -0.497 176.128 176.600 0.041 0.000 1.020 9 E CA -0.420 56.002 56.400 0.036 0.000 0.945 9 E CB 0.414 30.133 29.700 0.032 0.000 0.942 9 E HN 0.469 nan 8.360 nan 0.000 0.449 10 c N 5.151 123.779 118.600 0.047 0.000 2.627 10 c HA 0.397 4.966 4.570 -0.002 0.000 0.404 10 c C -0.075 174.049 174.090 0.057 0.000 1.340 10 c CA 0.668 57.030 56.329 0.054 0.000 1.758 10 c CB -1.709 40.837 42.510 0.060 0.000 2.501 10 c HN 0.721 nan 8.230 nan 0.000 0.588 11 T N 4.417 119.006 114.554 0.059 0.000 2.749 11 T HA 0.398 4.747 4.350 -0.002 0.000 0.310 11 T C -0.800 173.942 174.700 0.070 0.000 1.496 11 T CA -0.985 61.149 62.100 0.058 0.000 1.006 11 T CB 0.308 69.203 68.868 0.046 0.000 1.457 11 T HN 0.589 nan 8.240 nan 0.000 0.497 12 L N 1.586 122.851 121.223 0.070 0.000 2.426 12 L HA 0.472 4.811 4.340 -0.002 0.000 0.271 12 L C 0.273 177.184 176.870 0.070 0.000 1.169 12 L CA -0.445 54.447 54.840 0.087 0.000 0.836 12 L CB 0.292 42.400 42.059 0.081 0.000 1.112 12 L HN 0.519 nan 8.230 nan 0.000 0.465 13 Q N 1.163 121.009 119.800 0.076 0.000 2.451 13 Q HA 0.335 4.674 4.340 -0.002 0.000 0.281 13 Q C -1.096 174.928 176.000 0.041 0.000 1.099 13 Q CA -0.962 54.872 55.803 0.052 0.000 0.806 13 Q CB 2.079 30.851 28.738 0.056 0.000 1.419 13 Q HN 0.369 nan 8.270 nan 0.000 0.427 14 E N 1.868 122.078 120.200 0.017 0.000 2.129 14 E HA 0.048 4.397 4.350 -0.002 0.000 0.283 14 E C -0.399 176.193 176.600 -0.014 0.000 1.080 14 E CA -0.057 56.342 56.400 -0.002 0.000 0.867 14 E CB 0.316 30.000 29.700 -0.026 0.000 1.056 14 E HN 0.336 nan 8.360 nan 0.000 0.404 15 N N 6.934 125.641 118.700 0.013 0.000 2.399 15 N HA 0.044 4.783 4.740 -0.002 0.000 0.259 15 N C -1.852 173.602 175.510 -0.093 0.000 1.160 15 N CA -1.478 51.587 53.050 0.025 0.000 0.946 15 N CB 1.022 39.593 38.487 0.139 0.000 1.156 15 N HN 0.390 nan 8.380 nan 0.000 0.489 16 P HA -0.037 nan 4.420 nan 0.000 0.239 16 P C 0.102 176.872 177.300 -0.883 0.000 1.184 16 P CA 0.707 63.462 63.100 -0.575 0.000 0.760 16 P CB -0.104 31.155 31.700 -0.735 0.000 0.884 17 F N -3.140 116.655 119.950 -0.259 0.000 2.746 17 F HA 0.311 4.837 4.527 -0.002 0.000 0.313 17 F C 1.436 176.972 175.800 -0.440 0.000 1.095 17 F CA 0.037 57.792 58.000 -0.408 0.000 1.224 17 F CB -0.059 38.562 39.000 -0.631 0.000 1.060 17 F HN -0.255 nan 8.300 nan 0.000 0.584 18 F N -0.779 119.194 119.950 0.039 0.000 2.728 18 F HA 0.291 4.817 4.527 -0.002 0.000 0.314 18 F C 0.840 176.650 175.800 0.018 0.000 1.094 18 F CA -0.605 57.407 58.000 0.020 0.000 1.217 18 F CB -0.227 38.758 39.000 -0.026 0.000 1.056 18 F HN -0.379 nan 8.300 nan 0.000 0.577 19 S N 1.243 117.017 115.700 0.124 0.000 2.489 19 S HA 0.435 4.904 4.470 -0.002 0.000 0.277 19 S C -0.115 174.507 174.600 0.037 0.000 1.230 19 S CA -0.277 57.959 58.200 0.060 0.000 1.053 19 S CB 1.111 64.309 63.200 -0.002 0.000 0.955 19 S HN 0.111 nan 8.310 nan 0.000 0.488 20 Q N 2.568 122.398 119.800 0.050 0.000 2.345 20 Q HA 0.467 4.806 4.340 -0.002 0.000 0.268 20 Q C -2.659 173.354 176.000 0.021 0.000 1.054 20 Q CA -2.158 53.668 55.803 0.038 0.000 0.835 20 Q CB 1.186 29.957 28.738 0.055 0.000 1.339 20 Q HN 0.273 nan 8.270 nan 0.000 0.447 21 P HA 0.018 nan 4.420 nan 0.000 0.264 21 P C 0.270 177.577 177.300 0.012 0.000 1.183 21 P CA 1.424 64.528 63.100 0.006 0.000 0.763 21 P CB 0.556 32.258 31.700 0.004 0.000 0.807 22 G N 2.354 111.160 108.800 0.009 0.000 2.267 22 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.257 22 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.257 22 G C 0.291 175.201 174.900 0.015 0.000 0.998 22 G CA 0.084 45.191 45.100 0.011 0.000 0.620 22 G HN 0.902 nan 8.290 nan 0.000 0.529 23 A N 0.536 123.368 122.820 0.020 0.000 2.855 23 A HA 0.751 5.070 4.320 -0.002 0.000 0.313 23 A C -2.911 174.692 177.584 0.032 0.000 1.173 23 A CA -0.901 51.152 52.037 0.027 0.000 0.753 23 A CB 1.611 20.630 19.000 0.032 0.000 1.200 23 A HN 0.119 nan 8.150 nan 0.000 0.442 24 P HA 0.408 nan 4.420 nan 0.000 0.284 24 P C -0.461 176.863 177.300 0.039 0.000 1.253 24 P CA -0.325 62.791 63.100 0.027 0.000 0.800 24 P CB 1.032 32.742 31.700 0.018 0.000 0.961 25 I N 4.022 124.625 120.570 0.055 0.000 2.312 25 I HA 0.246 4.415 4.170 -0.002 0.000 0.290 25 I C 0.135 176.274 176.117 0.037 0.000 1.008 25 I CA -0.511 60.822 61.300 0.056 0.000 1.226 25 I CB 0.210 38.276 38.000 0.110 0.000 1.371 25 I HN 0.214 nan 8.210 nan 0.000 0.468 26 L N 6.488 127.724 121.223 0.022 0.000 2.312 26 L HA 0.439 4.778 4.340 -0.002 0.000 0.281 26 L C 0.158 177.025 176.870 -0.004 0.000 1.070 26 L CA -0.377 54.484 54.840 0.035 0.000 0.805 26 L CB 1.021 43.120 42.059 0.066 0.000 1.174 26 L HN 0.537 nan 8.230 nan 0.000 0.434 27 Q N 2.215 122.047 119.800 0.055 0.000 2.292 27 Q HA 0.306 4.645 4.340 -0.002 0.000 0.270 27 Q C -1.378 174.799 176.000 0.295 0.000 1.024 27 Q CA -0.698 55.177 55.803 0.120 0.000 0.768 27 Q CB 2.114 30.882 28.738 0.050 0.000 1.250 27 Q HN 0.702 nan 8.270 nan 0.000 0.447 28 c N 5.342 124.261 118.600 0.531 0.000 2.638 28 c HA 0.316 4.885 4.570 -0.002 0.000 0.410 28 c C 0.037 174.224 174.090 0.163 0.000 1.404 28 c CA 0.235 56.694 56.329 0.216 0.000 1.651 28 c CB -1.249 41.290 42.510 0.050 0.000 2.495 28 c HN 0.740 nan 8.230 nan 0.000 0.606 29 M N 3.324 122.990 119.600 0.111 0.000 2.421 29 M HA 0.663 5.142 4.480 -0.002 0.000 0.287 29 M C 0.132 176.470 176.300 0.063 0.000 1.183 29 M CA -0.020 55.330 55.300 0.084 0.000 0.916 29 M CB 2.432 35.079 32.600 0.079 0.000 1.701 29 M HN 0.855 nan 8.290 nan 0.000 0.470 30 G N 0.856 109.687 108.800 0.051 0.000 2.333 30 G HA2 0.412 4.371 3.960 -0.002 0.000 0.288 30 G HA3 0.412 4.371 3.960 -0.002 0.000 0.288 30 G C -2.176 172.745 174.900 0.036 0.000 1.286 30 G CA -0.709 44.417 45.100 0.043 0.000 0.865 30 G HN 0.799 nan 8.290 nan 0.000 0.506 31 c N -0.499 118.123 118.600 0.037 0.000 2.456 31 c HA 0.869 5.438 4.570 -0.002 0.000 0.325 31 c C 0.529 174.647 174.090 0.046 0.000 1.217 31 c CA -0.468 55.883 56.329 0.035 0.000 1.687 31 c CB 0.205 42.737 42.510 0.038 0.000 2.270 31 c HN 0.894 nan 8.230 nan 0.000 0.499 32 c N 0.874 119.500 118.600 0.042 0.000 3.028 32 c HA 0.688 5.257 4.570 -0.002 0.000 0.338 32 c C -0.518 173.635 174.090 0.105 0.000 1.366 32 c CA -0.514 55.854 56.329 0.065 0.000 1.610 32 c CB 1.475 44.001 42.510 0.026 0.000 2.063 32 c HN 0.835 nan 8.230 nan 0.000 0.463 33 F N 2.310 122.247 119.950 -0.022 0.000 2.394 33 F HA 0.621 5.148 4.527 -0.001 0.000 0.340 33 F C 0.368 176.155 175.800 -0.023 0.000 1.105 33 F CA 0.221 58.211 58.000 -0.017 0.000 1.124 33 F CB 0.949 39.942 39.000 -0.010 0.000 1.145 33 F HN 0.691 nan 8.300 nan 0.000 0.505 34 S N 6.274 121.353 115.700 -1.036 0.000 2.541 34 S HA 0.757 5.226 4.470 -0.002 0.000 0.271 34 S C -1.282 172.761 174.600 -0.928 0.000 1.133 34 S CA -1.204 56.541 58.200 -0.759 0.000 0.876 34 S CB 2.328 65.313 63.200 -0.359 0.000 1.105 34 S HN 0.961 nan 8.310 nan 0.000 0.470 35 R N 0.634 120.824 120.500 -0.515 0.000 2.795 35 R HA 0.882 5.221 4.340 -0.002 0.000 0.275 35 R C -1.465 174.711 176.300 -0.206 0.000 0.981 35 R CA -1.135 54.808 56.100 -0.261 0.000 0.917 35 R CB 1.833 32.152 30.300 0.032 0.000 1.202 35 R HN 0.942 nan 8.270 nan 0.000 0.469 36 A N 2.378 125.108 122.820 -0.150 0.000 2.398 36 A HA 0.701 5.020 4.320 -0.002 0.000 0.301 36 A C -1.718 175.808 177.584 -0.097 0.000 1.041 36 A CA -0.755 51.135 52.037 -0.246 0.000 0.711 36 A CB 1.104 20.005 19.000 -0.167 0.000 1.240 36 A HN 0.791 nan 8.150 nan 0.000 0.420 37 Y N -0.440 119.847 120.300 -0.022 0.000 2.625 37 Y HA 0.785 5.335 4.550 -0.001 0.000 0.338 37 Y C -3.348 172.547 175.900 -0.009 0.000 1.123 37 Y CA -3.520 54.574 58.100 -0.010 0.000 1.046 37 Y CB 0.364 38.824 38.460 -0.001 0.000 1.299 37 Y HN 0.366 nan 8.280 nan 0.000 0.464 38 P HA 0.057 nan 4.420 nan 0.000 0.267 38 P C -0.045 177.400 177.300 0.243 0.000 1.209 38 P CA 0.199 63.393 63.100 0.158 0.000 0.763 38 P CB 0.627 32.389 31.700 0.103 0.000 0.816 39 T N 4.669 119.316 114.554 0.155 0.000 2.867 39 T HA 0.135 4.484 4.350 -0.002 0.000 0.297 39 T C -2.181 172.594 174.700 0.125 0.000 0.989 39 T CA -1.363 60.839 62.100 0.169 0.000 1.159 39 T CB -0.559 68.355 68.868 0.078 0.000 0.928 39 T HN 0.155 nan 8.240 nan 0.000 0.538 40 P HA 0.019 nan 4.420 nan 0.000 0.267 40 P C 1.312 178.637 177.300 0.042 0.000 1.200 40 P CA -0.338 62.795 63.100 0.055 0.000 0.772 40 P CB 0.416 32.137 31.700 0.036 0.000 0.855 41 L N 3.109 124.346 121.223 0.024 0.000 2.079 41 L HA -0.226 4.113 4.340 -0.002 0.000 0.210 41 L C 2.345 179.226 176.870 0.018 0.000 1.081 41 L CA 1.766 56.617 54.840 0.019 0.000 0.752 41 L CB -0.320 41.746 42.059 0.011 0.000 0.896 41 L HN 0.477 nan 8.230 nan 0.000 0.433 42 R N -0.641 119.869 120.500 0.016 0.000 2.115 42 R HA -0.239 4.101 4.340 -0.002 0.000 0.239 42 R C 2.448 178.762 176.300 0.022 0.000 1.133 42 R CA 2.215 58.324 56.100 0.015 0.000 0.935 42 R CB -0.485 29.822 30.300 0.013 0.000 0.853 42 R HN 0.300 nan 8.270 nan 0.000 0.433 43 S N 0.223 115.943 115.700 0.033 0.000 2.359 43 S HA -0.139 4.330 4.470 -0.002 0.000 0.224 43 S C 1.694 176.311 174.600 0.029 0.000 1.035 43 S CA 1.547 59.770 58.200 0.038 0.000 1.018 43 S CB -0.045 63.193 63.200 0.062 0.000 0.876 43 S HN 0.349 nan 8.310 nan 0.000 0.448 44 K N 0.331 120.748 120.400 0.027 0.000 2.211 44 K HA -0.044 4.275 4.320 -0.002 0.000 0.204 44 K C 1.668 178.278 176.600 0.015 0.000 1.047 44 K CA 0.846 57.145 56.287 0.020 0.000 0.935 44 K CB -0.046 32.466 32.500 0.019 0.000 0.728 44 K HN 0.176 nan 8.250 nan 0.000 0.452 45 K N 0.349 120.758 120.400 0.015 0.000 2.444 45 K HA -0.000 4.319 4.320 -0.002 0.000 0.193 45 K C 1.767 178.374 176.600 0.011 0.000 1.024 45 K CA 0.947 57.240 56.287 0.011 0.000 1.077 45 K CB 0.531 33.038 32.500 0.010 0.000 0.833 45 K HN 0.334 nan 8.250 nan 0.000 0.517 46 T N -3.174 111.388 114.554 0.013 0.000 2.978 46 T HA 0.236 4.585 4.350 -0.002 0.000 0.248 46 T C 1.012 175.720 174.700 0.012 0.000 1.018 46 T CA -0.264 61.844 62.100 0.013 0.000 1.026 46 T CB 0.129 69.006 68.868 0.015 0.000 1.032 46 T HN -0.107 nan 8.240 nan 0.000 0.485 47 M N 1.493 121.101 119.600 0.012 0.000 2.242 47 M HA 0.392 4.871 4.480 -0.002 0.000 0.344 47 M C 1.130 177.435 176.300 0.008 0.000 1.140 47 M CA -0.339 54.967 55.300 0.010 0.000 1.160 47 M CB 1.721 34.327 32.600 0.010 0.000 1.491 47 M HN 0.029 nan 8.290 nan 0.000 0.459 48 L N 2.029 123.256 121.223 0.006 0.000 2.145 48 L HA 0.179 4.518 4.340 -0.002 0.000 0.201 48 L C 0.237 177.110 176.870 0.004 0.000 1.075 48 L CA 0.746 55.590 54.840 0.005 0.000 0.773 48 L CB 0.575 42.637 42.059 0.005 0.000 0.936 48 L HN 0.433 nan 8.230 nan 0.000 0.451 49 V N 2.809 122.725 119.914 0.003 0.000 2.348 49 V HA 0.174 4.293 4.120 -0.002 0.000 0.270 49 V C -0.248 175.846 176.094 0.001 0.000 1.037 49 V CA -0.734 61.566 62.300 0.001 0.000 0.872 49 V CB 1.137 32.959 31.823 -0.001 0.000 1.002 49 V HN 0.282 nan 8.190 nan 0.000 0.464 50 Q N 4.436 124.238 119.800 0.002 0.000 2.364 50 Q HA 0.372 4.711 4.340 -0.002 0.000 0.267 50 Q C -0.590 175.410 176.000 -0.001 0.000 0.999 50 Q CA 0.146 55.951 55.803 0.003 0.000 0.886 50 Q CB 1.182 29.923 28.738 0.004 0.000 1.243 50 Q HN 0.599 nan 8.270 nan 0.000 0.415 51 K N 1.975 122.374 120.400 -0.002 0.000 2.507 51 K HA 0.160 4.479 4.320 -0.002 0.000 0.251 51 K C 0.741 177.338 176.600 -0.006 0.000 0.943 51 K CA -0.539 55.742 56.287 -0.009 0.000 0.794 51 K CB 1.239 33.728 32.500 -0.017 0.000 1.188 51 K HN 0.506 nan 8.250 nan 0.000 0.428 52 N N 1.293 119.989 118.700 -0.007 0.000 2.309 52 N HA -0.068 4.671 4.740 -0.002 0.000 0.182 52 N C 0.171 175.681 175.510 -0.001 0.000 1.018 52 N CA 0.780 53.831 53.050 0.000 0.000 0.876 52 N CB 0.134 38.622 38.487 0.000 0.000 0.972 52 N HN 0.158 nan 8.380 nan 0.000 0.434 53 V N 0.445 120.342 119.914 -0.027 0.000 2.628 53 V HA 0.329 4.448 4.120 -0.002 0.000 0.306 53 V C -0.189 175.835 176.094 -0.116 0.000 1.045 53 V CA -0.711 61.553 62.300 -0.060 0.000 0.905 53 V CB 1.853 33.632 31.823 -0.074 0.000 0.997 53 V HN 0.037 nan 8.190 nan 0.000 0.436 54 T N 2.889 117.306 114.554 -0.230 0.000 2.770 54 T HA 0.355 4.704 4.350 -0.002 0.000 0.283 54 T C -0.170 174.185 174.700 -0.575 0.000 0.988 54 T CA -0.091 61.803 62.100 -0.343 0.000 0.957 54 T CB 1.214 69.915 68.868 -0.279 0.000 0.930 54 T HN 0.718 nan 8.240 nan 0.000 0.443 55 S N 3.541 119.033 115.700 -0.346 0.000 2.442 55 S HA 0.403 4.872 4.470 -0.002 0.000 0.297 55 S C -0.528 173.921 174.600 -0.252 0.000 1.131 55 S CA -0.703 57.307 58.200 -0.317 0.000 1.092 55 S CB 0.541 63.621 63.200 -0.200 0.000 0.998 55 S HN 0.659 nan 8.310 nan 0.000 0.478 56 E N 2.619 122.675 120.200 -0.240 0.000 2.165 56 E HA 0.533 4.882 4.350 -0.002 0.000 0.266 56 E C -0.706 175.815 176.600 -0.131 0.000 0.889 56 E CA -0.505 55.826 56.400 -0.115 0.000 0.756 56 E CB 1.794 31.498 29.700 0.007 0.000 1.131 56 E HN 0.758 nan 8.360 nan 0.000 0.411 57 S N 1.384 117.019 115.700 -0.109 0.000 2.776 57 S HA 0.733 5.202 4.470 -0.002 0.000 0.292 57 S C -0.559 173.987 174.600 -0.090 0.000 1.187 57 S CA -0.805 57.323 58.200 -0.120 0.000 0.834 57 S CB 1.957 65.073 63.200 -0.140 0.000 1.199 57 S HN 0.430 nan 8.310 nan 0.000 0.514 58 T N -2.112 112.391 114.554 -0.085 0.000 2.932 58 T HA 0.722 5.071 4.350 -0.002 0.000 0.318 58 T C -0.855 173.798 174.700 -0.079 0.000 1.265 58 T CA -0.701 61.345 62.100 -0.090 0.000 1.036 58 T CB 0.636 69.474 68.868 -0.051 0.000 1.209 58 T HN 0.914 nan 8.240 nan 0.000 0.484 59 c N 1.002 119.549 118.600 -0.088 0.000 2.667 59 c HA 0.721 5.290 4.570 -0.002 0.000 0.323 59 c C 0.883 174.952 174.090 -0.034 0.000 1.214 59 c CA -0.821 55.477 56.329 -0.051 0.000 1.721 59 c CB 1.483 43.967 42.510 -0.044 0.000 2.275 59 c HN 1.227 nan 8.230 nan 0.000 0.491 60 c N 2.897 121.496 118.600 -0.000 0.000 2.610 60 c HA 0.540 5.109 4.570 -0.002 0.000 0.382 60 c C 0.130 174.240 174.090 0.034 0.000 1.287 60 c CA 0.460 56.805 56.329 0.028 0.000 1.640 60 c CB -2.074 40.460 42.510 0.040 0.000 2.335 60 c HN 0.696 nan 8.230 nan 0.000 0.577 61 V N 5.807 125.759 119.914 0.063 0.000 2.962 61 V HA 0.748 4.867 4.120 -0.002 0.000 0.313 61 V C 0.233 176.382 176.094 0.091 0.000 1.099 61 V CA -0.495 61.844 62.300 0.065 0.000 0.971 61 V CB 2.223 34.096 31.823 0.083 0.000 1.028 61 V HN 1.004 nan 8.190 nan 0.000 0.430 62 A N 3.227 125.972 122.820 -0.124 0.000 2.404 62 A HA 0.360 4.679 4.320 -0.002 0.000 0.273 62 A C 0.983 178.516 177.584 -0.085 0.000 1.144 62 A CA 0.129 52.052 52.037 -0.190 0.000 0.806 62 A CB 0.247 18.945 19.000 -0.504 0.000 1.080 62 A HN 0.949 nan 8.150 nan 0.000 0.509 63 K N 1.955 122.191 120.400 -0.273 0.000 2.211 63 K HA -0.037 4.282 4.320 -0.002 0.000 0.203 63 K C 0.141 176.639 176.600 -0.170 0.000 1.050 63 K CA 1.631 57.620 56.287 -0.497 0.000 0.945 63 K CB 0.002 32.112 32.500 -0.649 0.000 0.732 63 K HN 0.776 nan 8.250 nan 0.000 0.451 64 S N -0.991 114.665 115.700 -0.074 0.000 2.548 64 S HA 0.477 4.946 4.470 -0.002 0.000 0.278 64 S C -1.240 173.391 174.600 0.051 0.000 1.150 64 S CA -1.027 57.140 58.200 -0.056 0.000 0.907 64 S CB 0.580 63.727 63.200 -0.088 0.000 1.108 64 S HN 0.321 nan 8.310 nan 0.000 0.459 65 Y N -0.549 119.772 120.300 0.035 0.000 2.677 65 Y HA 0.825 5.373 4.550 -0.002 0.000 0.334 65 Y C -1.566 174.374 175.900 0.066 0.000 1.154 65 Y CA -1.246 56.921 58.100 0.111 0.000 1.070 65 Y CB 1.031 39.633 38.460 0.236 0.000 1.294 65 Y HN 0.574 nan 8.280 nan 0.000 0.475 66 N N 1.478 120.292 118.700 0.189 0.000 2.461 66 N HA 0.329 5.068 4.740 -0.002 0.000 0.284 66 N C -1.453 174.171 175.510 0.189 0.000 1.049 66 N CA -0.809 52.288 53.050 0.078 0.000 0.889 66 N CB 2.059 40.570 38.487 0.040 0.000 1.365 66 N HN 0.626 nan 8.380 nan 0.000 0.499 67 R N 0.787 121.402 120.500 0.192 0.000 2.484 67 R HA 0.314 4.653 4.340 -0.002 0.000 0.293 67 R C -0.442 175.900 176.300 0.070 0.000 1.023 67 R CA 0.136 56.331 56.100 0.157 0.000 1.037 67 R CB 0.472 30.858 30.300 0.144 0.000 0.951 67 R HN 0.166 nan 8.270 nan 0.000 0.418 68 V N 2.648 122.585 119.914 0.039 0.000 2.752 68 V HA 0.128 4.247 4.120 -0.002 0.000 0.302 68 V C -0.227 175.865 176.094 -0.004 0.000 1.133 68 V CA -0.629 61.681 62.300 0.016 0.000 0.919 68 V CB 2.620 34.454 31.823 0.018 0.000 1.026 68 V HN 0.774 nan 8.190 nan 0.000 0.429 69 T N 3.790 118.346 114.554 0.003 0.000 2.922 69 T HA 0.749 5.098 4.350 -0.002 0.000 0.285 69 T C -0.824 173.886 174.700 0.017 0.000 1.005 69 T CA -0.079 62.023 62.100 0.002 0.000 1.061 69 T CB 1.442 70.309 68.868 -0.001 0.000 1.007 69 T HN 0.498 nan 8.240 nan 0.000 0.502 70 V N 4.754 124.693 119.914 0.042 0.000 3.147 70 V HA 0.358 4.477 4.120 -0.002 0.000 0.299 70 V C -0.824 175.348 176.094 0.131 0.000 1.302 70 V CA -0.941 61.408 62.300 0.083 0.000 1.015 70 V CB 1.993 33.871 31.823 0.091 0.000 1.086 70 V HN 1.106 nan 8.190 nan 0.000 0.437 71 M N 3.375 123.045 119.600 0.117 0.000 2.298 71 M HA -0.228 4.251 4.480 -0.002 0.000 0.196 71 M C 1.005 177.278 176.300 -0.045 0.000 0.531 71 M CA 1.225 56.587 55.300 0.103 0.000 0.459 71 M CB -2.274 30.501 32.600 0.292 0.000 1.279 71 M HN 1.716 nan 8.290 nan 0.000 0.915 72 G N -0.576 108.195 108.800 -0.048 0.000 3.031 72 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.289 72 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.289 72 G C 0.589 175.408 174.900 -0.135 0.000 1.393 72 G CA 0.616 45.659 45.100 -0.095 0.000 1.010 72 G HN 1.024 nan 8.290 nan 0.000 0.579 73 G N 0.392 109.033 108.800 -0.266 0.000 2.679 73 G HA2 0.293 4.252 3.960 -0.002 0.000 0.214 73 G HA3 0.293 4.252 3.960 -0.002 0.000 0.214 73 G C 0.880 175.677 174.900 -0.171 0.000 1.315 73 G CA 0.796 45.740 45.100 -0.260 0.000 0.836 73 G HN 1.147 nan 8.290 nan 0.000 0.580 74 F N 1.781 121.720 119.950 -0.018 0.000 1.889 74 F HA -0.119 4.407 4.527 -0.001 0.000 0.317 74 F C 1.017 176.726 175.800 -0.152 0.000 0.997 74 F CA 0.084 58.026 58.000 -0.098 0.000 0.738 74 F CB -0.930 37.986 39.000 -0.140 0.000 0.593 74 F HN 0.049 nan 8.300 nan 0.000 0.574 75 K N 2.355 122.789 120.400 0.056 0.000 2.310 75 K HA 0.489 4.808 4.320 -0.002 0.000 0.290 75 K C -0.007 176.541 176.600 -0.087 0.000 1.077 75 K CA -0.261 56.019 56.287 -0.012 0.000 0.922 75 K CB 1.426 33.926 32.500 0.000 0.000 1.057 75 K HN 0.413 nan 8.250 nan 0.000 0.479 76 V N 2.641 122.471 119.914 -0.140 0.000 3.119 76 V HA 0.436 4.555 4.120 -0.002 0.000 0.311 76 V C -1.445 174.573 176.094 -0.126 0.000 1.259 76 V CA -0.632 61.518 62.300 -0.251 0.000 1.067 76 V CB 2.328 33.856 31.823 -0.491 0.000 1.123 76 V HN 0.882 nan 8.190 nan 0.000 0.463 77 E N 1.225 121.344 120.200 -0.136 0.000 2.340 77 E HA 0.446 4.795 4.350 -0.002 0.000 0.273 77 E C -1.563 175.017 176.600 -0.034 0.000 0.891 77 E CA -0.931 55.469 56.400 -0.000 0.000 0.757 77 E CB 2.019 31.751 29.700 0.053 0.000 1.231 77 E HN 0.410 nan 8.360 nan 0.000 0.439 78 N N 1.339 120.099 118.700 0.101 0.000 2.485 78 N HA 0.174 4.913 4.740 -0.002 0.000 0.243 78 N C -1.407 174.233 175.510 0.217 0.000 0.987 78 N CA -0.310 52.784 53.050 0.073 0.000 0.940 78 N CB 0.411 38.938 38.487 0.066 0.000 1.122 78 N HN 0.462 nan 8.380 nan 0.000 0.509 79 H N 0.860 120.003 119.070 0.121 0.000 3.026 79 H HA 0.013 4.568 4.556 -0.001 0.000 0.289 79 H C 1.163 176.538 175.328 0.079 0.000 1.022 79 H CA 0.069 56.192 56.048 0.124 0.000 1.477 79 H CB 0.846 30.665 29.762 0.096 0.000 1.510 79 H HN 0.560 nan 8.280 nan 0.000 0.535 80 T N 0.474 115.136 114.554 0.180 0.000 3.037 80 T HA 0.410 4.759 4.350 -0.002 0.000 0.251 80 T C 0.640 175.370 174.700 0.049 0.000 1.079 80 T CA 0.159 62.310 62.100 0.085 0.000 1.067 80 T CB 0.610 69.502 68.868 0.040 0.000 0.948 80 T HN 0.578 nan 8.240 nan 0.000 0.496 81 A N -0.326 122.516 122.820 0.037 0.000 2.577 81 A HA 0.639 4.958 4.320 -0.002 0.000 0.297 81 A C -0.761 176.802 177.584 -0.035 0.000 1.060 81 A CA -0.963 51.070 52.037 -0.007 0.000 0.697 81 A CB 0.861 19.832 19.000 -0.049 0.000 1.281 81 A HN 0.428 nan 8.150 nan 0.000 0.402 82 c N 0.906 119.499 118.600 -0.011 0.000 2.505 82 c HA 1.075 5.644 4.570 -0.002 0.000 0.358 82 c C -0.079 174.070 174.090 0.098 0.000 1.226 82 c CA -0.094 56.250 56.329 0.025 0.000 1.900 82 c CB 1.107 43.655 42.510 0.064 0.000 2.306 82 c HN 1.213 nan 8.230 nan 0.000 0.512 83 H N -2.735 116.336 119.070 0.002 0.000 2.951 83 H HA 0.369 4.924 4.556 -0.002 0.000 0.292 83 H C -1.762 173.569 175.328 0.004 0.000 1.412 83 H CA -0.901 55.151 56.048 0.006 0.000 1.206 83 H CB -0.067 29.700 29.762 0.007 0.000 1.862 83 H HN 0.576 nan 8.280 nan 0.000 0.502 84 c N 2.508 121.087 118.600 -0.036 0.000 2.322 84 c HA 0.650 5.219 4.570 -0.002 0.000 0.343 84 c C 0.532 174.430 174.090 -0.320 0.000 1.190 84 c CA 0.357 56.614 56.329 -0.121 0.000 1.704 84 c CB -0.438 42.052 42.510 -0.033 0.000 2.293 84 c HN 0.632 nan 8.230 nan 0.000 0.523 85 S N 1.717 117.203 115.700 -0.357 0.000 2.903 85 S HA 0.536 5.005 4.470 -0.002 0.000 0.314 85 S C -0.285 174.152 174.600 -0.270 0.000 1.177 85 S CA -0.329 57.629 58.200 -0.402 0.000 0.859 85 S CB 1.005 63.816 63.200 -0.649 0.000 1.265 85 S HN 0.651 nan 8.310 nan 0.000 0.584 86 T N 1.718 116.078 114.554 -0.324 0.000 2.923 86 T HA 0.027 4.376 4.350 -0.002 0.000 0.304 86 T C 1.020 175.499 174.700 -0.369 0.000 1.044 86 T CA 0.095 61.907 62.100 -0.480 0.000 1.141 86 T CB -0.146 68.096 68.868 -1.042 0.000 1.023 86 T HN 0.662 nan 8.240 nan 0.000 0.533 87 c N 2.307 120.732 118.600 -0.293 0.000 2.594 87 c HA 0.184 4.753 4.570 -0.002 0.000 0.265 87 c C 0.470 174.541 174.090 -0.032 0.000 1.351 87 c CA -0.659 55.591 56.329 -0.131 0.000 1.744 87 c CB -1.560 40.892 42.510 -0.096 0.000 1.890 87 c HN 0.879 nan 8.230 nan 0.000 0.551 88 Y N -0.997 119.290 120.300 -0.021 0.000 3.173 88 Y HA 0.064 4.613 4.550 -0.001 0.000 0.393 88 Y C 0.308 176.199 175.900 -0.015 0.000 1.259 88 Y CA 2.188 60.279 58.100 -0.015 0.000 1.372 88 Y CB -1.378 37.077 38.460 -0.009 0.000 1.213 88 Y HN 0.626 nan 8.280 nan 0.000 0.502 89 Y N 0.000 120.424 120.300 0.206 0.000 2.660 89 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 89 Y CA 0.000 58.153 58.100 0.089 0.000 1.940 89 Y CB 0.000 38.492 38.460 0.054 0.000 1.050 89 Y HN 0.000 nan 8.280 nan 0.000 0.758