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 3mfg_1_B DATA FIRST_RESID 2 DATA SEQUENCE AVVSQHPSRV IVKSGTSVKI EcRSLFQATT MFWYRQFPXX SLMLMATSNE DATA SEQUENCE SKATYEQGVE KDKFLINHAS LTLSTLTVTS AHPEDSGFYI cSALAGXXXX DATA SEQUENCE XDTQYFGPGT RLTVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.331 177.584 -0.421 0.000 1.274 2 A CA 0.000 51.757 52.037 -0.467 0.000 0.836 2 A CB 0.000 18.545 19.000 -0.758 0.000 0.831 3 V N 2.012 121.900 119.914 -0.044 0.000 2.888 3 V HA 0.872 4.992 4.120 -0.000 0.000 0.309 3 V C -1.028 175.189 176.094 0.205 0.000 1.114 3 V CA -0.050 62.291 62.300 0.069 0.000 0.940 3 V CB 2.066 33.919 31.823 0.051 0.000 1.021 3 V HN 1.757 nan 8.190 nan 0.000 0.426 4 V N 4.569 124.582 119.914 0.165 0.000 2.555 4 V HA 0.951 5.071 4.120 -0.000 0.000 0.302 4 V C -0.121 175.989 176.094 0.027 0.000 1.038 4 V CA 0.398 62.764 62.300 0.111 0.000 0.887 4 V CB 1.891 33.779 31.823 0.108 0.000 0.991 4 V HN 1.467 nan 8.190 nan 0.000 0.434 5 S N 4.277 119.965 115.700 -0.020 0.000 2.608 5 S HA 0.681 5.151 4.470 -0.000 0.000 0.291 5 S C -0.552 173.940 174.600 -0.179 0.000 1.146 5 S CA -0.629 57.505 58.200 -0.110 0.000 1.043 5 S CB 1.700 64.855 63.200 -0.076 0.000 1.037 5 S HN 1.114 nan 8.310 nan 0.000 0.520 6 Q N 1.454 121.056 119.800 -0.331 0.000 2.337 6 Q HA 0.310 4.650 4.340 -0.000 0.000 0.260 6 Q C -1.799 173.965 176.000 -0.393 0.000 0.982 6 Q CA -0.491 55.174 55.803 -0.230 0.000 0.734 6 Q CB 0.804 29.469 28.738 -0.122 0.000 1.272 6 Q HN 0.878 nan 8.270 nan 0.000 0.461 7 H N 3.850 122.963 119.070 0.072 0.000 2.529 7 H HA 0.480 5.036 4.556 -0.000 0.000 0.348 7 H C -2.468 172.900 175.328 0.066 0.000 1.079 7 H CA -1.808 54.277 56.048 0.063 0.000 1.198 7 H CB 1.902 31.693 29.762 0.047 0.000 1.521 7 H HN 0.491 nan 8.280 nan 0.000 0.514 8 P HA 0.097 nan 4.420 nan 0.000 0.287 8 P C 0.613 177.997 177.300 0.140 0.000 1.270 8 P CA -0.552 62.656 63.100 0.180 0.000 0.844 8 P CB 1.523 33.292 31.700 0.114 0.000 1.068 9 S N 0.861 116.654 115.700 0.155 0.000 2.489 9 S HA 0.019 4.489 4.470 -0.000 0.000 0.228 9 S C 0.841 175.527 174.600 0.145 0.000 0.995 9 S CA 0.361 58.640 58.200 0.132 0.000 0.934 9 S CB -0.281 63.002 63.200 0.139 0.000 0.771 9 S HN 0.432 nan 8.310 nan 0.000 0.522 10 R N 0.375 120.950 120.500 0.126 0.000 2.522 10 R HA 0.657 4.996 4.340 -0.000 0.000 0.283 10 R C -2.184 174.171 176.300 0.092 0.000 1.074 10 R CA -0.517 55.655 56.100 0.120 0.000 0.925 10 R CB 1.690 32.055 30.300 0.107 0.000 1.205 10 R HN 0.067 nan 8.270 nan 0.000 0.436 11 V N 5.835 125.803 119.914 0.090 0.000 2.760 11 V HA 0.618 4.738 4.120 -0.000 0.000 0.309 11 V C -0.550 175.580 176.094 0.061 0.000 1.077 11 V CA -0.666 61.670 62.300 0.061 0.000 0.910 11 V CB 2.140 33.987 31.823 0.040 0.000 1.008 11 V HN 0.694 nan 8.190 nan 0.000 0.424 12 I N 5.150 125.746 120.570 0.044 0.000 2.512 12 I HA 0.768 4.938 4.170 -0.000 0.000 0.287 12 I C -0.683 175.446 176.117 0.020 0.000 1.069 12 I CA -0.800 60.524 61.300 0.039 0.000 1.056 12 I CB 2.046 40.069 38.000 0.039 0.000 1.229 12 I HN 0.539 nan 8.210 nan 0.000 0.429 13 V N 2.376 122.297 119.914 0.013 0.000 3.206 13 V HA 0.647 4.767 4.120 -0.000 0.000 0.305 13 V C -0.982 175.103 176.094 -0.015 0.000 1.257 13 V CA -1.164 61.132 62.300 -0.006 0.000 1.057 13 V CB 2.005 33.818 31.823 -0.017 0.000 1.075 13 V HN 0.754 nan 8.190 nan 0.000 0.443 14 K N 0.495 120.876 120.400 -0.031 0.000 2.118 14 K HA 0.667 4.987 4.320 -0.000 0.000 0.267 14 K C 0.094 176.642 176.600 -0.086 0.000 0.991 14 K CA -0.204 56.056 56.287 -0.045 0.000 0.916 14 K CB 1.436 33.912 32.500 -0.040 0.000 1.041 14 K HN 0.649 nan 8.250 nan 0.000 0.455 15 S N 0.892 116.522 115.700 -0.118 0.000 2.711 15 S HA 0.102 4.572 4.470 -0.000 0.000 0.320 15 S C 1.271 175.720 174.600 -0.251 0.000 1.240 15 S CA 1.315 59.368 58.200 -0.244 0.000 1.034 15 S CB -0.302 62.743 63.200 -0.257 0.000 0.741 15 S HN 1.050 nan 8.310 nan 0.000 0.496 16 G N 1.891 110.488 108.800 -0.338 0.000 2.194 16 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.236 16 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.236 16 G C 0.261 175.090 174.900 -0.118 0.000 0.987 16 G CA 0.327 45.300 45.100 -0.211 0.000 0.635 16 G HN 1.118 nan 8.290 nan 0.000 0.520 17 T N -0.453 114.035 114.554 -0.110 0.000 2.909 17 T HA 0.598 4.948 4.350 -0.000 0.000 0.289 17 T C 0.426 175.078 174.700 -0.080 0.000 1.005 17 T CA 0.858 62.912 62.100 -0.077 0.000 1.084 17 T CB 1.584 70.415 68.868 -0.061 0.000 0.975 17 T HN 1.143 nan 8.240 nan 0.000 0.509 18 S N 2.932 118.589 115.700 -0.073 0.000 2.442 18 S HA 0.568 5.037 4.470 -0.000 0.000 0.297 18 S C -0.666 173.883 174.600 -0.084 0.000 1.131 18 S CA -0.741 57.408 58.200 -0.086 0.000 1.092 18 S CB 0.206 63.359 63.200 -0.077 0.000 0.998 18 S HN 0.677 nan 8.310 nan 0.000 0.478 19 V N 6.196 126.045 119.914 -0.108 0.000 2.483 19 V HA 0.511 4.631 4.120 -0.000 0.000 0.295 19 V C -0.134 175.891 176.094 -0.115 0.000 1.035 19 V CA -0.780 61.459 62.300 -0.100 0.000 0.896 19 V CB 1.700 33.457 31.823 -0.111 0.000 0.986 19 V HN 0.807 nan 8.190 nan 0.000 0.447 20 K N 5.102 125.454 120.400 -0.079 0.000 2.244 20 K HA 0.710 5.029 4.320 -0.000 0.000 0.260 20 K C -1.251 175.322 176.600 -0.044 0.000 0.951 20 K CA -0.505 55.737 56.287 -0.075 0.000 0.826 20 K CB 2.260 34.735 32.500 -0.042 0.000 1.108 20 K HN 0.521 nan 8.250 nan 0.000 0.433 21 I N 2.305 122.840 120.570 -0.058 0.000 2.436 21 I HA 0.229 4.399 4.170 -0.000 0.000 0.289 21 I C -0.182 176.028 176.117 0.155 0.000 1.010 21 I CA -0.715 60.618 61.300 0.055 0.000 1.098 21 I CB 1.992 40.039 38.000 0.078 0.000 1.266 21 I HN 0.444 nan 8.210 nan 0.000 0.434 22 E N 4.243 124.558 120.200 0.192 0.000 2.204 22 E HA 0.423 4.773 4.350 -0.000 0.000 0.276 22 E C -1.355 175.369 176.600 0.207 0.000 0.974 22 E CA -0.608 55.913 56.400 0.202 0.000 0.815 22 E CB 2.590 32.372 29.700 0.137 0.000 1.119 22 E HN 0.502 nan 8.360 nan 0.000 0.393 23 c N 3.787 122.489 118.600 0.170 0.000 2.364 23 c HA 0.493 5.063 4.570 -0.000 0.000 0.324 23 c C -0.771 173.293 174.090 -0.043 0.000 1.234 23 c CA -0.478 55.845 56.329 -0.010 0.000 1.417 23 c CB -0.129 42.254 42.510 -0.212 0.000 2.101 23 c HN 0.746 nan 8.230 nan 0.000 0.466 24 R N 3.880 124.346 120.500 -0.057 0.000 2.686 24 R HA 0.457 4.797 4.340 -0.000 0.000 0.286 24 R C -0.562 175.670 176.300 -0.114 0.000 0.969 24 R CA -0.414 55.645 56.100 -0.069 0.000 0.898 24 R CB 2.190 32.481 30.300 -0.015 0.000 1.183 24 R HN 0.706 nan 8.270 nan 0.000 0.456 25 S N 3.094 118.659 115.700 -0.225 0.000 2.430 25 S HA 0.134 4.604 4.470 -0.000 0.000 0.282 25 S C 1.335 175.779 174.600 -0.260 0.000 1.186 25 S CA -0.305 57.631 58.200 -0.440 0.000 1.060 25 S CB 0.314 63.045 63.200 -0.781 0.000 0.966 25 S HN 0.474 nan 8.310 nan 0.000 0.501 26 L N 4.062 125.229 121.223 -0.092 0.000 2.599 26 L HA 0.157 4.496 4.340 -0.000 0.000 0.230 26 L C 0.724 177.598 176.870 0.007 0.000 1.141 26 L CA -0.116 54.717 54.840 -0.011 0.000 0.877 26 L CB -0.628 41.459 42.059 0.046 0.000 1.009 26 L HN 0.806 nan 8.230 nan 0.000 0.447 27 F N -0.351 119.559 119.950 -0.067 0.000 1.442 27 F HA -0.342 4.185 4.527 -0.000 0.000 0.078 27 F C 0.478 176.256 175.800 -0.037 0.000 0.188 27 F CA 0.427 58.388 58.000 -0.064 0.000 0.336 27 F CB -0.588 38.346 39.000 -0.110 0.000 0.719 27 F HN 0.052 nan 8.300 nan 0.000 0.663 28 Q N 1.705 121.542 119.800 0.062 0.000 2.377 28 Q HA 0.721 5.061 4.340 -0.000 0.000 0.249 28 Q C -0.156 175.848 176.000 0.008 0.000 1.005 28 Q CA -0.430 55.355 55.803 -0.029 0.000 0.912 28 Q CB 0.658 29.423 28.738 0.044 0.000 1.223 28 Q HN 1.585 nan 8.270 nan 0.000 0.459 29 A N 2.328 125.044 122.820 -0.173 0.000 2.293 29 A HA 0.792 5.112 4.320 -0.000 0.000 0.302 29 A C 1.065 178.670 177.584 0.036 0.000 1.119 29 A CA 0.294 52.298 52.037 -0.055 0.000 0.823 29 A CB 0.821 19.691 19.000 -0.218 0.000 1.097 29 A HN 1.144 nan 8.150 nan 0.000 0.491 30 T N -1.256 113.351 114.554 0.089 0.000 2.090 30 T HA 0.302 4.652 4.350 -0.000 0.000 0.179 30 T C 0.610 175.349 174.700 0.066 0.000 0.687 30 T CA 0.560 62.697 62.100 0.061 0.000 1.523 30 T CB -0.806 68.095 68.868 0.056 0.000 3.135 30 T HN 0.519 nan 8.240 nan 0.000 0.403 31 T N 2.796 117.352 114.554 0.005 0.000 2.916 31 T HA 0.482 4.832 4.350 -0.000 0.000 0.303 31 T C -0.127 174.408 174.700 -0.275 0.000 1.025 31 T CA 0.116 62.126 62.100 -0.150 0.000 1.142 31 T CB -0.022 68.664 68.868 -0.302 0.000 0.947 31 T HN 0.345 nan 8.240 nan 0.000 0.544 32 M N 2.476 121.839 119.600 -0.395 0.000 2.578 32 M HA 0.587 5.067 4.480 -0.000 0.000 0.321 32 M C -1.174 174.719 176.300 -0.680 0.000 1.182 32 M CA -0.662 54.371 55.300 -0.444 0.000 0.965 32 M CB 1.615 33.965 32.600 -0.416 0.000 1.694 32 M HN 0.467 nan 8.290 nan 0.000 0.461 33 F N -0.243 119.506 119.950 -0.335 0.000 2.561 33 F HA 0.553 5.080 4.527 -0.000 0.000 0.321 33 F C -1.206 174.260 175.800 -0.557 0.000 1.065 33 F CA -0.554 57.222 58.000 -0.373 0.000 0.934 33 F CB 1.386 40.150 39.000 -0.393 0.000 1.215 33 F HN 0.481 nan 8.300 nan 0.000 0.471 34 W N 2.012 123.221 121.300 -0.153 0.000 2.538 34 W HA 0.630 5.290 4.660 0.000 0.000 0.322 34 W C -1.360 175.049 176.519 -0.182 0.000 1.028 34 W CA -0.705 56.595 57.345 -0.074 0.000 1.228 34 W CB 1.230 30.668 29.460 -0.036 0.000 1.356 34 W HN 0.352 nan 8.180 nan 0.000 0.452 35 Y N 1.146 121.575 120.300 0.214 0.000 2.630 35 Y HA 0.716 5.266 4.550 -0.000 0.000 0.337 35 Y C 0.013 175.907 175.900 -0.009 0.000 1.051 35 Y CA -1.692 56.462 58.100 0.091 0.000 1.121 35 Y CB 2.089 40.588 38.460 0.064 0.000 1.299 35 Y HN 0.262 nan 8.280 nan 0.000 0.498 36 R N 1.343 121.857 120.500 0.023 0.000 2.564 36 R HA 0.381 4.721 4.340 -0.000 0.000 0.284 36 R C -1.870 174.234 176.300 -0.327 0.000 1.031 36 R CA -0.713 55.174 56.100 -0.355 0.000 0.904 36 R CB 1.850 31.800 30.300 -0.583 0.000 1.199 36 R HN 0.823 nan 8.270 nan 0.000 0.443 37 Q N 3.936 123.546 119.800 -0.316 0.000 2.307 37 Q HA 0.345 4.685 4.340 -0.000 0.000 0.262 37 Q C -1.586 174.251 176.000 -0.271 0.000 0.961 37 Q CA -0.640 55.062 55.803 -0.169 0.000 0.882 37 Q CB 1.008 29.783 28.738 0.063 0.000 1.264 37 Q HN 0.502 nan 8.270 nan 0.000 0.446 38 F N 5.820 125.778 119.950 0.013 0.000 2.350 38 F HA 0.344 4.870 4.527 -0.000 0.000 0.365 38 F C -1.348 174.453 175.800 0.000 0.000 1.122 38 F CA -2.037 55.968 58.000 0.009 0.000 1.139 38 F CB 0.354 39.359 39.000 0.008 0.000 1.220 38 F HN 0.527 nan 8.300 nan 0.000 0.499 43 L N 4.261 125.492 121.223 0.015 0.000 2.385 43 L HA 0.521 4.861 4.340 -0.000 0.000 0.281 43 L C -0.711 176.216 176.870 0.095 0.000 1.106 43 L CA 0.828 55.672 54.840 0.007 0.000 0.856 43 L CB -0.027 41.979 42.059 -0.089 0.000 1.186 43 L HN 0.470 nan 8.230 nan 0.000 0.453 44 M N 5.849 125.521 119.600 0.120 0.000 2.149 44 M HA 0.291 4.771 4.480 -0.000 0.000 0.342 44 M C -0.666 175.761 176.300 0.212 0.000 1.068 44 M CA -0.929 54.461 55.300 0.149 0.000 0.991 44 M CB 1.636 34.296 32.600 0.100 0.000 1.596 44 M HN 0.370 nan 8.290 nan 0.000 0.439 45 L N 3.952 125.289 121.223 0.189 0.000 2.410 45 L HA 0.172 4.512 4.340 -0.000 0.000 0.273 45 L C 0.365 177.206 176.870 -0.048 0.000 1.152 45 L CA 1.008 55.818 54.840 -0.050 0.000 0.855 45 L CB 0.513 42.528 42.059 -0.072 0.000 1.129 45 L HN 0.879 nan 8.230 nan 0.000 0.463 46 M N 3.908 123.453 119.600 -0.092 0.000 2.691 46 M HA 0.410 4.890 4.480 -0.000 0.000 0.261 46 M C 0.357 176.647 176.300 -0.017 0.000 1.227 46 M CA 0.609 55.881 55.300 -0.047 0.000 1.197 46 M CB 0.282 32.825 32.600 -0.094 0.000 1.294 46 M HN 0.710 nan 8.290 nan 0.000 0.508 47 A N 0.214 122.996 122.820 -0.065 0.000 2.604 47 A HA 0.603 4.923 4.320 -0.000 0.000 0.295 47 A C -0.640 176.869 177.584 -0.126 0.000 1.067 47 A CA -0.619 51.312 52.037 -0.177 0.000 0.683 47 A CB 1.034 19.803 19.000 -0.384 0.000 1.281 47 A HN 0.233 nan 8.150 nan 0.000 0.407 48 T N -1.367 113.071 114.554 -0.194 0.000 2.856 48 T HA 0.779 5.129 4.350 -0.000 0.000 0.283 48 T C -0.460 174.086 174.700 -0.257 0.000 1.008 48 T CA -0.243 61.698 62.100 -0.264 0.000 0.997 48 T CB 1.601 70.360 68.868 -0.181 0.000 0.992 48 T HN 1.756 nan 8.240 nan 0.000 0.454 49 S N 2.722 118.259 115.700 -0.271 0.000 2.736 49 S HA 0.465 4.935 4.470 -0.000 0.000 0.285 49 S C -1.301 173.340 174.600 0.068 0.000 1.163 49 S CA -0.843 57.328 58.200 -0.049 0.000 1.025 49 S CB 0.393 63.638 63.200 0.076 0.000 1.030 49 S HN 0.756 nan 8.310 nan 0.000 0.486 50 N N 2.924 121.614 118.700 -0.017 0.000 2.443 50 N HA 0.166 4.906 4.740 -0.000 0.000 0.295 50 N C -0.061 175.208 175.510 -0.400 0.000 1.076 50 N CA -0.540 52.432 53.050 -0.130 0.000 0.919 50 N CB 1.313 39.728 38.487 -0.121 0.000 1.176 50 N HN 0.704 nan 8.380 nan 0.000 0.487 51 E N 1.679 121.412 120.200 -0.778 0.000 3.955 51 E HA -0.097 4.253 4.350 -0.000 0.000 0.259 51 E C -0.695 175.704 176.600 -0.334 0.000 1.303 51 E CA 0.552 56.485 56.400 -0.777 0.000 1.282 51 E CB -1.063 28.349 29.700 -0.479 0.000 1.117 51 E HN 0.576 nan 8.360 nan 0.000 0.414 52 S N -0.028 115.614 115.700 -0.096 0.000 3.883 52 S HA -0.114 4.355 4.470 -0.000 0.000 0.706 52 S C -0.365 174.214 174.600 -0.034 0.000 1.196 52 S CA -0.224 57.942 58.200 -0.056 0.000 1.261 52 S CB -0.192 62.971 63.200 -0.061 0.000 0.459 52 S HN 0.313 nan 8.310 nan 0.000 0.760 53 K N 1.075 121.468 120.400 -0.011 0.000 2.118 53 K HA 0.733 5.053 4.320 -0.000 0.000 0.264 53 K C 0.614 177.202 176.600 -0.021 0.000 1.000 53 K CA -0.028 56.267 56.287 0.014 0.000 0.929 53 K CB 0.875 33.404 32.500 0.048 0.000 1.021 53 K HN 0.860 nan 8.250 nan 0.000 0.463 54 A N 1.675 124.462 122.820 -0.055 0.000 2.406 54 A HA 0.235 4.555 4.320 -0.000 0.000 0.243 54 A C -0.119 177.287 177.584 -0.297 0.000 1.082 54 A CA 0.158 52.058 52.037 -0.227 0.000 0.786 54 A CB -0.038 18.712 19.000 -0.415 0.000 1.029 54 A HN 0.577 nan 8.150 nan 0.000 0.495 55 T N 1.757 116.128 114.554 -0.305 0.000 2.767 55 T HA 0.499 4.848 4.350 -0.000 0.000 0.288 55 T C -0.988 173.520 174.700 -0.320 0.000 0.963 55 T CA 0.384 62.362 62.100 -0.203 0.000 1.019 55 T CB 0.145 68.962 68.868 -0.085 0.000 0.923 55 T HN 0.374 nan 8.240 nan 0.000 0.468 56 Y N 1.729 122.040 120.300 0.018 0.000 2.360 56 Y HA 0.371 4.921 4.550 -0.000 0.000 0.337 56 Y C 1.017 176.926 175.900 0.015 0.000 1.039 56 Y CA -1.150 56.959 58.100 0.015 0.000 1.109 56 Y CB 0.951 39.426 38.460 0.025 0.000 1.201 56 Y HN 0.487 nan 8.280 nan 0.000 0.458 57 E N 1.313 121.601 120.200 0.146 0.000 2.369 57 E HA 0.016 4.366 4.350 -0.000 0.000 0.255 57 E C -0.534 176.127 176.600 0.100 0.000 1.172 57 E CA -0.667 55.789 56.400 0.095 0.000 0.932 57 E CB 0.523 30.259 29.700 0.060 0.000 1.040 57 E HN 0.618 nan 8.360 nan 0.000 0.454 58 Q N -0.454 119.391 119.800 0.075 0.000 2.304 58 Q HA 0.108 4.448 4.340 -0.000 0.000 0.315 58 Q C 0.775 176.815 176.000 0.068 0.000 1.075 58 Q CA 1.482 57.324 55.803 0.066 0.000 0.988 58 Q CB -0.085 28.686 28.738 0.055 0.000 1.146 58 Q HN 0.752 nan 8.270 nan 0.000 0.383 59 G N 1.991 110.829 108.800 0.064 0.000 2.234 59 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.235 59 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.235 59 G C -0.340 174.607 174.900 0.078 0.000 0.997 59 G CA -0.029 45.112 45.100 0.069 0.000 0.623 59 G HN 0.640 nan 8.290 nan 0.000 0.514 60 V N 1.723 121.680 119.914 0.072 0.000 2.370 60 V HA 0.588 4.708 4.120 -0.000 0.000 0.283 60 V C 0.138 176.242 176.094 0.016 0.000 1.023 60 V CA -1.036 61.305 62.300 0.068 0.000 0.857 60 V CB 1.831 33.689 31.823 0.059 0.000 0.985 60 V HN 0.293 nan 8.190 nan 0.000 0.443 61 E N 4.358 124.576 120.200 0.031 0.000 2.227 61 E HA 0.187 4.537 4.350 -0.000 0.000 0.282 61 E C 0.940 177.368 176.600 -0.286 0.000 1.015 61 E CA -0.401 55.942 56.400 -0.094 0.000 0.823 61 E CB 1.539 31.227 29.700 -0.021 0.000 1.081 61 E HN 0.784 nan 8.360 nan 0.000 0.396 62 K N 3.190 123.278 120.400 -0.521 0.000 2.152 62 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 62 K C 0.387 176.794 176.600 -0.322 0.000 1.048 62 K CA 1.393 57.188 56.287 -0.819 0.000 0.933 62 K CB 0.194 32.418 32.500 -0.459 0.000 0.721 62 K HN 0.187 nan 8.250 nan 0.000 0.447 63 D N 0.759 121.045 120.400 -0.191 0.000 2.354 63 D HA 0.047 4.687 4.640 -0.000 0.000 0.209 63 D C 1.328 177.534 176.300 -0.156 0.000 1.015 63 D CA 0.526 54.450 54.000 -0.126 0.000 0.867 63 D CB 0.299 41.042 40.800 -0.095 0.000 0.933 63 D HN 0.248 nan 8.370 nan 0.000 0.520 64 K N -0.460 119.827 120.400 -0.188 0.000 2.288 64 K HA 0.025 4.345 4.320 -0.000 0.000 0.201 64 K C -0.081 176.099 176.600 -0.700 0.000 1.048 64 K CA 0.620 56.669 56.287 -0.396 0.000 0.956 64 K CB 0.293 32.574 32.500 -0.365 0.000 0.746 64 K HN 0.097 nan 8.250 nan 0.000 0.461 65 F N 1.109 120.995 119.950 -0.105 0.000 2.646 65 F HA 0.274 4.801 4.527 -0.000 0.000 0.336 65 F C -0.310 175.480 175.800 -0.016 0.000 1.437 65 F CA -0.739 57.224 58.000 -0.063 0.000 1.142 65 F CB 0.374 39.392 39.000 0.029 0.000 1.530 65 F HN -0.252 nan 8.300 nan 0.000 0.591 66 L N 2.586 123.825 121.223 0.027 0.000 2.506 66 L HA 0.235 4.575 4.340 -0.000 0.000 0.281 66 L C -0.022 176.854 176.870 0.010 0.000 1.228 66 L CA 0.374 55.238 54.840 0.040 0.000 0.850 66 L CB 0.597 42.640 42.059 -0.027 0.000 1.110 66 L HN 0.336 nan 8.230 nan 0.000 0.496 67 I N 2.883 123.479 120.570 0.043 0.000 2.533 67 I HA 0.313 4.483 4.170 -0.000 0.000 0.290 67 I C -0.517 175.616 176.117 0.027 0.000 1.056 67 I CA -0.466 60.817 61.300 -0.029 0.000 1.057 67 I CB 1.944 39.920 38.000 -0.040 0.000 1.240 67 I HN 0.593 nan 8.210 nan 0.000 0.423 68 N N 4.379 123.097 118.700 0.030 0.000 2.314 68 N HA 0.404 5.144 4.740 -0.000 0.000 0.304 68 N C -1.099 174.505 175.510 0.157 0.000 1.073 68 N CA -0.531 52.561 53.050 0.071 0.000 0.822 68 N CB 2.101 40.611 38.487 0.038 0.000 1.280 68 N HN 0.694 nan 8.380 nan 0.000 0.489 69 H N 0.585 119.661 119.070 0.011 0.000 2.838 69 H HA 0.279 4.835 4.556 -0.000 0.000 0.234 69 H C -0.612 174.712 175.328 -0.007 0.000 1.397 69 H CA -0.165 55.889 56.048 0.010 0.000 1.470 69 H CB 0.219 29.984 29.762 0.006 0.000 1.974 69 H HN 0.675 nan 8.280 nan 0.000 0.625 70 A N 1.803 124.690 122.820 0.111 0.000 2.267 70 A HA 0.191 4.511 4.320 -0.000 0.000 0.213 70 A C 0.776 178.365 177.584 0.009 0.000 1.192 70 A CA 0.695 52.744 52.037 0.020 0.000 0.851 70 A CB 0.202 19.215 19.000 0.023 0.000 0.881 70 A HN 0.470 nan 8.150 nan 0.000 0.494 71 S N -1.983 113.751 115.700 0.057 0.000 2.667 71 S HA 0.605 5.075 4.470 -0.000 0.000 0.292 71 S C 0.229 174.861 174.600 0.055 0.000 1.126 71 S CA -0.586 57.629 58.200 0.026 0.000 0.881 71 S CB 0.746 63.959 63.200 0.021 0.000 1.132 71 S HN 0.077 nan 8.310 nan 0.000 0.492 72 L N 0.586 121.814 121.223 0.009 0.000 2.610 72 L HA 0.122 4.461 4.340 -0.000 0.000 0.232 72 L C 1.530 178.391 176.870 -0.015 0.000 1.149 72 L CA 0.643 55.490 54.840 0.013 0.000 0.872 72 L CB -0.544 41.499 42.059 -0.026 0.000 0.992 72 L HN 0.839 nan 8.230 nan 0.000 0.447 73 T N -1.029 113.513 114.554 -0.020 0.000 2.959 73 T HA 0.247 4.596 4.350 -0.000 0.000 0.254 73 T C -0.150 174.509 174.700 -0.068 0.000 1.003 73 T CA 0.005 62.052 62.100 -0.088 0.000 0.950 73 T CB 0.598 69.423 68.868 -0.073 0.000 1.090 73 T HN -0.054 nan 8.240 nan 0.000 0.503 74 L N 1.128 122.349 121.223 -0.003 0.000 2.422 74 L HA 0.810 5.150 4.340 -0.000 0.000 0.264 74 L C -1.096 175.769 176.870 -0.008 0.000 0.984 74 L CA -0.489 54.350 54.840 -0.002 0.000 0.819 74 L CB 2.325 44.402 42.059 0.030 0.000 1.330 74 L HN -0.071 nan 8.230 nan 0.000 0.410 75 S N 2.199 117.877 115.700 -0.036 0.000 2.549 75 S HA 0.891 5.361 4.470 -0.000 0.000 0.280 75 S C -1.221 173.494 174.600 0.192 0.000 1.109 75 S CA -0.290 57.909 58.200 -0.000 0.000 0.905 75 S CB 1.800 64.886 63.200 -0.190 0.000 1.081 75 S HN 0.765 nan 8.310 nan 0.000 0.477 76 T N 3.956 118.588 114.554 0.130 0.000 2.841 76 T HA 0.513 4.863 4.350 -0.000 0.000 0.285 76 T C -1.126 173.469 174.700 -0.175 0.000 0.991 76 T CA -0.414 61.711 62.100 0.042 0.000 0.966 76 T CB 1.157 70.032 68.868 0.012 0.000 0.962 76 T HN 0.621 nan 8.240 nan 0.000 0.438 77 L N 3.605 124.540 121.223 -0.480 0.000 2.309 77 L HA 0.794 5.134 4.340 -0.000 0.000 0.282 77 L C 0.073 176.717 176.870 -0.375 0.000 1.036 77 L CA 0.039 54.450 54.840 -0.714 0.000 0.806 77 L CB 1.597 42.760 42.059 -1.492 0.000 1.220 77 L HN 0.701 nan 8.230 nan 0.000 0.429 78 T N 4.229 118.632 114.554 -0.252 0.000 2.864 78 T HA 0.397 4.747 4.350 -0.000 0.000 0.299 78 T C -0.764 173.802 174.700 -0.222 0.000 1.011 78 T CA -0.490 61.492 62.100 -0.197 0.000 0.975 78 T CB 0.811 69.599 68.868 -0.133 0.000 0.962 78 T HN 0.763 nan 8.240 nan 0.000 0.448 79 V N 6.345 126.100 119.914 -0.265 0.000 2.387 79 V HA 0.573 4.693 4.120 -0.000 0.000 0.260 79 V C 0.537 176.461 176.094 -0.283 0.000 1.054 79 V CA 0.181 62.248 62.300 -0.387 0.000 0.967 79 V CB -0.239 31.335 31.823 -0.415 0.000 1.036 79 V HN 1.085 nan 8.190 nan 0.000 0.481 80 T N 2.980 117.360 114.554 -0.290 0.000 2.910 80 T HA 0.388 4.738 4.350 -0.000 0.000 0.293 80 T C 0.442 175.061 174.700 -0.136 0.000 1.015 80 T CA 0.254 62.246 62.100 -0.179 0.000 1.094 80 T CB 0.995 69.769 68.868 -0.157 0.000 0.968 80 T HN 1.481 nan 8.240 nan 0.000 0.521 81 S N 0.886 116.542 115.700 -0.074 0.000 3.231 81 S HA -0.051 4.419 4.470 -0.000 0.000 0.334 81 S C 0.556 175.197 174.600 0.069 0.000 0.910 81 S CA 0.124 58.319 58.200 -0.008 0.000 1.342 81 S CB -1.966 61.273 63.200 0.066 0.000 0.950 81 S HN 1.346 nan 8.310 nan 0.000 0.526 82 A N 1.924 124.723 122.820 -0.035 0.000 2.322 82 A HA 0.689 5.009 4.320 -0.000 0.000 0.269 82 A C 0.050 177.623 177.584 -0.019 0.000 1.094 82 A CA -0.075 51.965 52.037 0.005 0.000 0.807 82 A CB 0.407 19.375 19.000 -0.053 0.000 1.047 82 A HN 0.725 nan 8.150 nan 0.000 0.487 83 H N 0.697 119.763 119.070 -0.007 0.000 2.946 83 H HA 0.420 4.976 4.556 -0.000 0.000 0.365 83 H C -1.955 173.403 175.328 0.051 0.000 1.197 83 H CA -1.370 54.688 56.048 0.016 0.000 1.131 83 H CB 1.509 31.279 29.762 0.014 0.000 1.849 83 H HN 0.305 nan 8.280 nan 0.000 0.555 84 P HA -0.223 nan 4.420 nan 0.000 0.216 84 P C 1.033 178.428 177.300 0.158 0.000 1.154 84 P CA 1.929 65.104 63.100 0.125 0.000 0.865 84 P CB 0.270 32.029 31.700 0.099 0.000 0.789 85 E N -0.573 119.730 120.200 0.172 0.000 2.333 85 E HA -0.186 4.164 4.350 -0.000 0.000 0.198 85 E C 0.771 177.524 176.600 0.255 0.000 1.007 85 E CA 1.032 57.541 56.400 0.182 0.000 0.845 85 E CB -0.825 28.963 29.700 0.146 0.000 0.766 85 E HN 0.242 nan 8.360 nan 0.000 0.507 86 D N 1.079 121.638 120.400 0.266 0.000 2.349 86 D HA 0.031 4.671 4.640 -0.000 0.000 0.224 86 D C -0.081 176.441 176.300 0.370 0.000 1.029 86 D CA 0.259 54.468 54.000 0.347 0.000 0.879 86 D CB 0.203 41.165 40.800 0.270 0.000 0.906 86 D HN 0.019 nan 8.370 nan 0.000 0.528 87 S N 0.329 116.200 115.700 0.285 0.000 2.533 87 S HA 0.478 4.948 4.470 -0.000 0.000 0.282 87 S C 0.809 175.583 174.600 0.291 0.000 1.304 87 S CA 0.053 58.414 58.200 0.270 0.000 1.063 87 S CB 1.399 64.714 63.200 0.192 0.000 0.881 87 S HN 0.441 nan 8.310 nan 0.000 0.493 88 G N 1.769 110.755 108.800 0.310 0.000 2.360 88 G HA2 0.342 4.302 3.960 -0.000 0.000 0.276 88 G HA3 0.342 4.302 3.960 -0.000 0.000 0.276 88 G C -2.080 172.988 174.900 0.279 0.000 1.256 88 G CA -0.851 44.370 45.100 0.201 0.000 0.890 88 G HN 0.470 nan 8.290 nan 0.000 0.486 89 F N 0.945 120.832 119.950 -0.106 0.000 2.444 89 F HA 0.837 5.364 4.527 -0.000 0.000 0.342 89 F C -1.166 174.528 175.800 -0.178 0.000 1.121 89 F CA -1.306 56.679 58.000 -0.024 0.000 0.997 89 F CB 1.450 40.425 39.000 -0.041 0.000 1.130 89 F HN 0.371 nan 8.300 nan 0.000 0.454 90 Y N 5.976 126.059 120.300 -0.361 0.000 2.409 90 Y HA 0.679 5.229 4.550 -0.000 0.000 0.343 90 Y C -0.563 175.167 175.900 -0.283 0.000 0.973 90 Y CA -0.986 57.029 58.100 -0.142 0.000 1.064 90 Y CB 1.780 40.276 38.460 0.061 0.000 1.207 90 Y HN 0.334 nan 8.280 nan 0.000 0.452 91 I N 3.249 123.854 120.570 0.058 0.000 2.647 91 I HA 0.509 4.679 4.170 -0.000 0.000 0.295 91 I C -0.747 175.394 176.117 0.039 0.000 1.078 91 I CA -0.872 60.429 61.300 0.002 0.000 1.048 91 I CB 1.710 39.735 38.000 0.043 0.000 1.239 91 I HN 0.695 nan 8.210 nan 0.000 0.421 92 c N 3.101 121.556 118.600 -0.242 0.000 2.397 92 c HA 0.957 5.527 4.570 -0.000 0.000 0.343 92 c C 0.278 174.159 174.090 -0.348 0.000 1.188 92 c CA -0.395 55.566 56.329 -0.614 0.000 1.992 92 c CB 0.975 42.719 42.510 -1.277 0.000 2.358 92 c HN 0.929 nan 8.230 nan 0.000 0.518 93 S N 1.638 117.114 115.700 -0.374 0.000 2.661 93 S HA 0.934 5.403 4.470 -0.000 0.000 0.285 93 S C -0.798 173.720 174.600 -0.136 0.000 1.138 93 S CA -0.077 57.883 58.200 -0.401 0.000 0.855 93 S CB 1.539 64.157 63.200 -0.970 0.000 1.136 93 S HN 2.416 nan 8.310 nan 0.000 0.484 94 A N 1.037 123.858 122.820 0.001 0.000 2.449 94 A HA 0.733 5.053 4.320 -0.000 0.000 0.302 94 A C -0.790 176.971 177.584 0.295 0.000 1.048 94 A CA -0.908 51.222 52.037 0.155 0.000 0.708 94 A CB 0.940 20.032 19.000 0.153 0.000 1.274 94 A HN 0.874 nan 8.150 nan 0.000 0.410 95 L N 1.286 122.697 121.223 0.314 0.000 2.453 95 L HA 0.570 4.910 4.340 -0.000 0.000 0.261 95 L C 0.865 177.977 176.870 0.404 0.000 1.179 95 L CA -0.329 54.695 54.840 0.307 0.000 0.813 95 L CB 1.128 43.334 42.059 0.245 0.000 1.110 95 L HN 0.834 nan 8.230 nan 0.000 0.466 96 A N 0.968 124.008 122.820 0.368 0.000 2.306 96 A HA 0.709 5.029 4.320 -0.000 0.000 0.330 96 A C 0.252 177.969 177.584 0.223 0.000 1.146 96 A CA -0.089 52.167 52.037 0.366 0.000 0.827 96 A CB 1.066 20.176 19.000 0.183 0.000 1.178 96 A HN 0.770 nan 8.150 nan 0.000 0.490 104 T N 1.516 116.029 114.554 -0.068 0.000 2.761 104 T HA 0.388 4.738 4.350 -0.000 0.000 0.296 104 T C 0.399 174.928 174.700 -0.286 0.000 0.934 104 T CA 0.127 62.102 62.100 -0.208 0.000 1.091 104 T CB 1.054 69.733 68.868 -0.315 0.000 0.896 104 T HN 0.440 nan 8.240 nan 0.000 0.515 105 Q N 2.533 122.163 119.800 -0.283 0.000 2.288 105 Q HA 0.295 4.635 4.340 -0.000 0.000 0.254 105 Q C -1.035 174.710 176.000 -0.425 0.000 0.932 105 Q CA -0.257 55.366 55.803 -0.300 0.000 0.902 105 Q CB 0.983 29.474 28.738 -0.411 0.000 1.203 105 Q HN 0.631 nan 8.270 nan 0.000 0.415 106 Y N 1.518 121.744 120.300 -0.124 0.000 2.331 106 Y HA 0.348 4.898 4.550 -0.000 0.000 0.338 106 Y C -0.542 175.282 175.900 -0.127 0.000 0.992 106 Y CA -0.643 57.438 58.100 -0.033 0.000 1.121 106 Y CB 0.830 39.248 38.460 -0.070 0.000 1.184 106 Y HN 0.476 nan 8.280 nan 0.000 0.469 107 F N 1.264 121.271 119.950 0.094 0.000 2.422 107 F HA 0.596 5.123 4.527 -0.000 0.000 0.333 107 F C 0.963 176.773 175.800 0.016 0.000 1.095 107 F CA -0.941 57.070 58.000 0.018 0.000 1.038 107 F CB 1.183 40.152 39.000 -0.050 0.000 1.156 107 F HN 0.558 nan 8.300 nan 0.000 0.483 108 G N 1.932 110.799 108.800 0.111 0.000 2.599 108 G HA2 0.367 4.327 3.960 -0.000 0.000 0.264 108 G HA3 0.367 4.327 3.960 -0.000 0.000 0.264 108 G C -2.111 172.826 174.900 0.063 0.000 1.200 108 G CA -1.200 43.922 45.100 0.036 0.000 0.896 108 G HN 0.445 nan 8.290 nan 0.000 0.536 109 P HA 0.162 nan 4.420 nan 0.000 0.229 109 P C 0.922 178.274 177.300 0.087 0.000 1.160 109 P CA 1.388 64.532 63.100 0.073 0.000 0.777 109 P CB 0.160 31.892 31.700 0.053 0.000 0.814 110 G N -1.895 106.875 108.800 -0.051 0.000 2.663 110 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.686 110 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.686 110 G C -0.932 173.864 174.900 -0.174 0.000 1.288 110 G CA -0.795 44.124 45.100 -0.302 0.000 0.836 110 G HN 0.019 nan 8.290 nan 0.000 0.584 111 T N 0.493 114.866 114.554 -0.301 0.000 2.937 111 T HA 0.586 4.936 4.350 -0.000 0.000 0.297 111 T C 0.096 174.872 174.700 0.126 0.000 0.991 111 T CA -0.604 61.502 62.100 0.009 0.000 0.990 111 T CB 1.586 70.493 68.868 0.065 0.000 0.991 111 T HN 0.719 nan 8.240 nan 0.000 0.440 112 R N 2.747 123.430 120.500 0.304 0.000 2.265 112 R HA 0.654 4.994 4.340 -0.000 0.000 0.319 112 R C -1.175 175.278 176.300 0.254 0.000 1.006 112 R CA -0.696 55.639 56.100 0.393 0.000 0.880 112 R CB 0.452 30.959 30.300 0.345 0.000 1.077 112 R HN 0.395 nan 8.270 nan 0.000 0.454 113 L N 3.084 124.472 121.223 0.275 0.000 2.362 113 L HA 0.549 4.888 4.340 -0.000 0.000 0.275 113 L C -1.264 175.716 176.870 0.184 0.000 0.998 113 L CA 0.111 55.072 54.840 0.202 0.000 0.820 113 L CB 2.484 44.666 42.059 0.205 0.000 1.270 113 L HN 0.599 nan 8.230 nan 0.000 0.415 114 T N 4.272 118.902 114.554 0.126 0.000 2.879 114 T HA 0.670 5.020 4.350 -0.000 0.000 0.290 114 T C -1.092 173.654 174.700 0.077 0.000 0.993 114 T CA -0.411 61.753 62.100 0.107 0.000 0.975 114 T CB 1.590 70.512 68.868 0.090 0.000 0.981 114 T HN 0.345 nan 8.240 nan 0.000 0.439 115 V N 4.761 124.721 119.914 0.078 0.000 2.540 115 V HA 0.628 4.748 4.120 -0.000 0.000 0.302 115 V C -0.403 175.715 176.094 0.040 0.000 1.035 115 V CA -0.715 61.613 62.300 0.047 0.000 0.873 115 V CB 1.732 33.585 31.823 0.050 0.000 0.992 115 V HN 0.737 nan 8.190 nan 0.000 0.428 116 L N 0.000 121.231 121.223 0.014 0.000 2.949 116 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 116 L CA 0.000 54.847 54.840 0.012 0.000 0.813 116 L CB 0.000 42.067 42.059 0.013 0.000 0.961 116 L HN 0.000 nan 8.230 nan 0.000 0.502