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 3pz8_1_A DATA FIRST_RESID 3 DATA SEQUENCE DTKIIYHMDE EETPDLVKLP VAPERVTLAD FKNVLSNRPV HAYKFFFKSM DATA SEQUENCE DQDFGVVKEE IFDDNAKLPC FNGRVVSWLV LA 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.299 176.300 -0.002 0.000 2.045 3 D CA 0.000 54.000 54.000 0.000 0.000 0.868 3 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 4 T N 0.681 115.235 114.554 -0.000 0.000 2.928 4 T HA 0.524 4.874 4.350 0.000 0.000 0.296 4 T C -1.772 172.926 174.700 -0.004 0.000 1.000 4 T CA -0.747 61.349 62.100 -0.006 0.000 0.989 4 T CB 0.944 69.803 68.868 -0.014 0.000 1.005 4 T HN 0.046 nan 8.240 nan 0.000 0.442 5 K N 5.597 125.993 120.400 -0.007 0.000 2.339 5 K HA 0.625 4.945 4.320 0.000 0.000 0.264 5 K C -0.661 175.924 176.600 -0.025 0.000 0.986 5 K CA -1.026 55.258 56.287 -0.006 0.000 0.866 5 K CB 1.529 34.028 32.500 -0.001 0.000 1.103 5 K HN 0.517 nan 8.250 nan 0.000 0.441 6 I N 6.385 126.932 120.570 -0.037 0.000 2.378 6 I HA 0.327 4.497 4.170 0.000 0.000 0.291 6 I C -0.604 175.492 176.117 -0.035 0.000 0.992 6 I CA -1.245 59.999 61.300 -0.093 0.000 1.154 6 I CB 1.114 38.956 38.000 -0.264 0.000 1.315 6 I HN 0.970 nan 8.210 nan 0.000 0.448 7 I N 8.643 129.154 120.570 -0.097 0.000 2.385 7 I HA 0.542 4.712 4.170 0.000 0.000 0.294 7 I C -1.519 174.453 176.117 -0.242 0.000 0.988 7 I CA -0.384 60.817 61.300 -0.165 0.000 1.265 7 I CB 1.567 39.415 38.000 -0.253 0.000 1.388 7 I HN 0.640 nan 8.210 nan 0.000 0.480 8 Y N 2.572 122.616 120.300 -0.428 0.000 2.581 8 Y HA 0.670 5.221 4.550 0.000 0.000 0.345 8 Y C -1.420 174.137 175.900 -0.573 0.000 1.036 8 Y CA -1.191 56.613 58.100 -0.493 0.000 1.042 8 Y CB 0.976 39.357 38.460 -0.132 0.000 1.289 8 Y HN 0.594 nan 8.280 nan 0.000 0.471 9 H N 1.857 120.783 119.070 -0.240 0.000 2.492 9 H HA 0.618 5.174 4.556 0.000 0.000 0.345 9 H C -1.083 174.227 175.328 -0.031 0.000 1.136 9 H CA -0.814 55.112 56.048 -0.202 0.000 1.202 9 H CB 1.969 31.594 29.762 -0.228 0.000 1.524 9 H HN 0.714 nan 8.280 nan 0.000 0.506 10 M N 1.616 121.272 119.600 0.093 0.000 2.528 10 M HA 0.192 4.672 4.480 0.000 0.000 0.321 10 M C 0.125 176.486 176.300 0.101 0.000 1.153 10 M CA -0.490 54.860 55.300 0.084 0.000 0.951 10 M CB 1.553 34.175 32.600 0.036 0.000 1.705 10 M HN 0.673 nan 8.290 nan 0.000 0.451 11 D N 0.594 121.058 120.400 0.106 0.000 2.123 11 D HA -0.157 4.483 4.640 0.000 0.000 0.196 11 D C -0.073 176.264 176.300 0.060 0.000 0.992 11 D CA 1.495 55.545 54.000 0.084 0.000 0.833 11 D CB -0.063 40.789 40.800 0.086 0.000 0.954 11 D HN 0.652 nan 8.370 nan 0.000 0.455 12 E N 0.514 120.751 120.200 0.061 0.000 2.462 12 E HA 0.230 4.580 4.350 0.000 0.000 0.255 12 E C -0.515 176.105 176.600 0.033 0.000 1.311 12 E CA -0.091 56.336 56.400 0.045 0.000 1.629 12 E CB 0.157 29.888 29.700 0.050 0.000 1.510 12 E HN 0.321 nan 8.360 nan 0.000 0.438 13 E N 0.166 120.383 120.200 0.028 0.000 2.321 13 E HA 0.069 4.419 4.350 0.000 0.000 0.278 13 E C -0.134 176.472 176.600 0.011 0.000 0.902 13 E CA -0.275 56.132 56.400 0.011 0.000 0.758 13 E CB 1.872 31.566 29.700 -0.010 0.000 1.213 13 E HN 0.041 nan 8.360 nan 0.000 0.426 14 E N 0.723 120.924 120.200 0.002 0.000 2.150 14 E HA -0.083 4.267 4.350 0.000 0.000 0.193 14 E C 0.407 177.010 176.600 0.005 0.000 0.985 14 E CA 1.290 57.693 56.400 0.004 0.000 0.814 14 E CB 0.392 30.091 29.700 -0.002 0.000 0.752 14 E HN 0.516 nan 8.360 nan 0.000 0.466 15 T N -1.582 112.965 114.554 -0.012 0.000 2.906 15 T HA 0.504 4.854 4.350 0.000 0.000 0.295 15 T C -2.786 171.867 174.700 -0.078 0.000 1.061 15 T CA -2.089 59.995 62.100 -0.027 0.000 1.000 15 T CB 1.962 70.803 68.868 -0.044 0.000 1.103 15 T HN -0.213 nan 8.240 nan 0.000 0.486 16 P HA 0.437 nan 4.420 nan 0.000 0.278 16 P C -1.014 176.042 177.300 -0.406 0.000 1.238 16 P CA -0.273 62.630 63.100 -0.327 0.000 0.794 16 P CB 0.626 32.067 31.700 -0.432 0.000 0.955 17 D N 0.639 120.625 120.400 -0.691 0.000 2.340 17 D HA 0.530 5.170 4.640 0.000 0.000 0.251 17 D C -0.411 175.621 176.300 -0.447 0.000 1.080 17 D CA -0.249 53.372 54.000 -0.632 0.000 0.971 17 D CB 0.822 41.028 40.800 -0.990 0.000 1.137 17 D HN 0.163 nan 8.370 nan 0.000 0.475 18 L N 1.392 122.510 121.223 -0.177 0.000 2.439 18 L HA 0.549 4.889 4.340 0.000 0.000 0.270 18 L C -1.716 175.187 176.870 0.056 0.000 0.972 18 L CA -0.646 54.163 54.840 -0.052 0.000 0.836 18 L CB 1.347 43.366 42.059 -0.067 0.000 1.255 18 L HN 0.218 nan 8.230 nan 0.000 0.404 19 V N 3.341 123.333 119.914 0.130 0.000 2.914 19 V HA 0.558 4.678 4.120 0.000 0.000 0.314 19 V C -0.900 175.244 176.094 0.083 0.000 1.084 19 V CA -0.921 61.465 62.300 0.142 0.000 0.963 19 V CB 2.360 34.332 31.823 0.248 0.000 1.025 19 V HN 0.654 nan 8.190 nan 0.000 0.432 20 K N 3.166 123.606 120.400 0.066 0.000 2.292 20 K HA 0.747 5.067 4.320 0.000 0.000 0.257 20 K C -1.249 175.380 176.600 0.049 0.000 0.940 20 K CA -0.337 55.976 56.287 0.044 0.000 0.811 20 K CB 1.709 34.225 32.500 0.027 0.000 1.120 20 K HN 0.491 nan 8.250 nan 0.000 0.428 21 L N 4.212 125.459 121.223 0.040 0.000 2.322 21 L HA 0.392 4.732 4.340 0.000 0.000 0.279 21 L C -1.589 175.295 176.870 0.023 0.000 1.036 21 L CA -2.341 52.522 54.840 0.039 0.000 0.807 21 L CB 1.400 43.486 42.059 0.045 0.000 1.226 21 L HN 0.377 nan 8.230 nan 0.000 0.433 22 P HA -0.174 nan 4.420 nan 0.000 0.215 22 P C 0.707 178.011 177.300 0.007 0.000 1.163 22 P CA 0.839 63.947 63.100 0.012 0.000 0.894 22 P CB -0.047 31.661 31.700 0.012 0.000 0.791 23 V N -1.602 118.316 119.914 0.006 0.000 3.367 23 V HA 0.300 4.420 4.120 0.000 0.000 0.304 23 V C 0.257 176.348 176.094 -0.005 0.000 1.131 23 V CA -0.582 61.718 62.300 -0.001 0.000 1.233 23 V CB -0.327 31.494 31.823 -0.003 0.000 1.021 23 V HN 0.221 nan 8.190 nan 0.000 0.497 24 A N 4.007 126.822 122.820 -0.009 0.000 2.287 24 A HA 0.656 4.976 4.320 0.000 0.000 0.273 24 A C -1.144 176.430 177.584 -0.017 0.000 1.091 24 A CA -1.103 50.928 52.037 -0.012 0.000 0.817 24 A CB 0.042 19.035 19.000 -0.012 0.000 1.069 24 A HN 0.809 nan 8.150 nan 0.000 0.492 25 P HA -0.127 nan 4.420 nan 0.000 0.216 25 P C -0.078 177.204 177.300 -0.030 0.000 1.150 25 P CA 1.450 64.537 63.100 -0.022 0.000 0.843 25 P CB 0.109 31.798 31.700 -0.017 0.000 0.787 26 E N -1.809 118.375 120.200 -0.027 0.000 2.330 26 E HA 0.379 4.729 4.350 0.000 0.000 0.256 26 E C 0.764 177.344 176.600 -0.033 0.000 1.146 26 E CA -0.675 55.706 56.400 -0.032 0.000 0.945 26 E CB 0.133 29.818 29.700 -0.026 0.000 1.182 26 E HN -0.077 nan 8.360 nan 0.000 0.480 27 R N -2.001 118.477 120.500 -0.037 0.000 3.943 27 R HA -0.190 4.150 4.340 0.000 0.000 0.459 27 R C 0.128 176.405 176.300 -0.039 0.000 0.939 27 R CA 0.867 56.947 56.100 -0.034 0.000 1.515 27 R CB -2.320 27.966 30.300 -0.024 0.000 2.164 27 R HN 0.380 nan 8.270 nan 0.000 0.516 28 V N 2.724 122.610 119.914 -0.046 0.000 2.555 28 V HA 0.454 4.574 4.120 0.000 0.000 0.286 28 V C 0.586 176.631 176.094 -0.080 0.000 1.044 28 V CA 0.984 63.253 62.300 -0.051 0.000 1.026 28 V CB 1.518 33.310 31.823 -0.051 0.000 0.981 28 V HN 0.367 nan 8.190 nan 0.000 0.480 29 T N 3.572 118.084 114.554 -0.070 0.000 2.883 29 T HA 0.365 4.715 4.350 0.000 0.000 0.296 29 T C 0.601 175.253 174.700 -0.081 0.000 1.117 29 T CA -0.194 61.849 62.100 -0.096 0.000 1.006 29 T CB 1.399 70.224 68.868 -0.071 0.000 1.191 29 T HN 0.654 nan 8.240 nan 0.000 0.508 30 L N 1.794 122.940 121.223 -0.128 0.000 2.137 30 L HA 0.012 4.352 4.340 0.000 0.000 0.213 30 L C 2.673 179.501 176.870 -0.070 0.000 1.085 30 L CA 2.767 57.542 54.840 -0.109 0.000 0.760 30 L CB -1.131 40.815 42.059 -0.189 0.000 0.893 30 L HN 0.955 nan 8.230 nan 0.000 0.434 31 A N -0.908 121.874 122.820 -0.064 0.000 1.873 31 A HA -0.194 4.126 4.320 0.000 0.000 0.215 31 A C 1.942 179.515 177.584 -0.018 0.000 1.186 31 A CA 1.618 53.625 52.037 -0.050 0.000 0.616 31 A CB -0.789 18.189 19.000 -0.037 0.000 0.823 31 A HN 0.531 nan 8.150 nan 0.000 0.442 32 D N -0.514 119.891 120.400 0.007 0.000 2.137 32 D HA -0.214 4.426 4.640 0.000 0.000 0.189 32 D C 1.641 178.001 176.300 0.099 0.000 0.998 32 D CA 1.696 55.720 54.000 0.039 0.000 0.839 32 D CB -0.805 40.017 40.800 0.036 0.000 0.962 32 D HN 0.375 nan 8.370 nan 0.000 0.446 33 F N 1.981 121.897 119.950 -0.057 0.000 2.063 33 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 33 F C 2.145 177.915 175.800 -0.051 0.000 1.109 33 F CA 1.535 59.509 58.000 -0.042 0.000 1.212 33 F CB -0.387 38.613 39.000 0.001 0.000 0.973 33 F HN -0.126 nan 8.300 nan 0.000 0.480 34 K N -0.029 120.258 120.400 -0.187 0.000 2.103 34 K HA -0.264 4.056 4.320 0.000 0.000 0.207 34 K C 1.785 178.290 176.600 -0.159 0.000 1.048 34 K CA 1.782 57.906 56.287 -0.273 0.000 0.930 34 K CB -0.583 31.802 32.500 -0.193 0.000 0.716 34 K HN 0.608 nan 8.250 nan 0.000 0.444 35 N N -0.104 118.549 118.700 -0.078 0.000 2.331 35 N HA -0.117 4.623 4.740 0.000 0.000 0.180 35 N C 1.446 176.934 175.510 -0.036 0.000 1.019 35 N CA 0.475 53.501 53.050 -0.041 0.000 0.881 35 N CB -0.043 38.434 38.487 -0.017 0.000 0.972 35 N HN -0.161 nan 8.380 nan 0.000 0.435 36 V N 0.549 120.443 119.914 -0.034 0.000 3.383 36 V HA 0.017 4.137 4.120 0.000 0.000 0.272 36 V C 0.752 176.808 176.094 -0.064 0.000 1.181 36 V CA 0.910 63.202 62.300 -0.015 0.000 1.171 36 V CB -0.586 31.270 31.823 0.056 0.000 0.800 36 V HN 0.402 nan 8.190 nan 0.000 0.515 37 L N -0.013 121.130 121.223 -0.133 0.000 3.030 37 L HA 0.221 4.561 4.340 0.000 0.000 0.252 37 L C 1.698 178.535 176.870 -0.055 0.000 1.316 37 L CA 0.027 54.785 54.840 -0.136 0.000 0.975 37 L CB 0.436 42.327 42.059 -0.280 0.000 1.357 37 L HN 0.255 nan 8.230 nan 0.000 0.534 38 S N -0.677 115.009 115.700 -0.023 0.000 2.419 38 S HA -0.174 4.296 4.470 0.000 0.000 0.233 38 S C 1.629 176.238 174.600 0.016 0.000 1.016 38 S CA 1.211 59.411 58.200 -0.000 0.000 0.974 38 S CB -0.380 62.822 63.200 0.004 0.000 0.786 38 S HN 0.739 nan 8.310 nan 0.000 0.492 39 N N 1.541 120.253 118.700 0.019 0.000 2.515 39 N HA -0.032 4.708 4.740 0.000 0.000 0.185 39 N C 0.311 175.850 175.510 0.049 0.000 1.109 39 N CA 0.135 53.205 53.050 0.032 0.000 0.903 39 N CB -0.064 38.443 38.487 0.034 0.000 0.969 39 N HN 0.383 nan 8.380 nan 0.000 0.450 40 R N 1.003 121.534 120.500 0.051 0.000 2.604 40 R HA 0.364 4.704 4.340 0.000 0.000 0.287 40 R C -2.144 174.242 176.300 0.143 0.000 0.970 40 R CA -1.726 54.435 56.100 0.103 0.000 0.946 40 R CB 1.125 31.460 30.300 0.059 0.000 1.127 40 R HN 0.043 nan 8.270 nan 0.000 0.473 41 P HA 0.004 nan 4.420 nan 0.000 0.225 41 P C 0.701 178.144 177.300 0.237 0.000 1.768 41 P CA 0.085 63.281 63.100 0.160 0.000 0.943 41 P CB 0.045 31.793 31.700 0.080 0.000 1.936 42 V N 0.477 120.555 119.914 0.274 0.000 2.313 42 V HA -0.315 3.805 4.120 0.000 0.000 0.261 42 V C 2.336 178.656 176.094 0.377 0.000 1.096 42 V CA 2.524 65.043 62.300 0.364 0.000 1.090 42 V CB -1.497 30.465 31.823 0.231 0.000 0.683 42 V HN 0.462 nan 8.190 nan 0.000 0.452 43 H N -0.329 118.835 119.070 0.157 0.000 2.545 43 H HA 0.072 4.629 4.556 0.000 0.000 0.282 43 H C 1.838 177.203 175.328 0.062 0.000 1.020 43 H CA 1.165 57.280 56.048 0.112 0.000 1.243 43 H CB -0.032 29.763 29.762 0.055 0.000 1.377 43 H HN 0.452 nan 8.280 nan 0.000 0.581 44 A N -0.909 121.879 122.820 -0.053 0.000 2.275 44 A HA 0.162 4.482 4.320 0.000 0.000 0.212 44 A C -0.373 176.977 177.584 -0.389 0.000 1.201 44 A CA -0.222 51.652 52.037 -0.272 0.000 0.843 44 A CB -0.239 18.539 19.000 -0.369 0.000 0.873 44 A HN 0.377 nan 8.150 nan 0.000 0.492 45 Y N -1.372 118.914 120.300 -0.023 0.000 2.587 45 Y HA 0.431 4.981 4.550 -0.000 0.000 0.337 45 Y C 1.199 177.093 175.900 -0.010 0.000 1.065 45 Y CA -0.871 57.161 58.100 -0.114 0.000 1.126 45 Y CB 1.757 39.981 38.460 -0.392 0.000 1.279 45 Y HN -0.078 nan 8.280 nan 0.000 0.489 46 K N 0.646 121.132 120.400 0.143 0.000 2.306 46 K HA 0.233 4.553 4.320 0.000 0.000 0.200 46 K C -1.170 175.577 176.600 0.246 0.000 1.083 46 K CA 0.139 56.539 56.287 0.190 0.000 0.959 46 K CB 0.567 33.148 32.500 0.136 0.000 0.994 46 K HN 0.608 nan 8.250 nan 0.000 0.492 47 F N 0.394 120.387 119.950 0.071 0.000 2.174 47 F HA -0.173 4.354 4.527 0.000 0.000 0.496 47 F C -0.646 175.049 175.800 -0.176 0.000 1.258 47 F CA -0.332 57.677 58.000 0.016 0.000 1.597 47 F CB -1.732 37.386 39.000 0.196 0.000 2.532 47 F HN -0.113 nan 8.300 nan 0.000 0.732 48 F N 3.181 123.181 119.950 0.084 0.000 2.507 48 F HA 0.823 5.350 4.527 0.000 0.000 0.327 48 F C -0.050 175.709 175.800 -0.068 0.000 1.068 48 F CA -1.099 56.998 58.000 0.162 0.000 0.965 48 F CB 1.291 40.395 39.000 0.174 0.000 1.192 48 F HN 0.019 nan 8.300 nan 0.000 0.476 49 F N 1.010 121.249 119.950 0.481 0.000 2.539 49 F HA 0.333 4.860 4.527 0.000 0.000 0.318 49 F C -0.028 175.993 175.800 0.368 0.000 1.135 49 F CA -1.289 56.928 58.000 0.362 0.000 0.915 49 F CB 1.734 40.834 39.000 0.166 0.000 1.176 49 F HN 0.257 nan 8.300 nan 0.000 0.440 50 K N 2.787 123.528 120.400 0.568 0.000 2.447 50 K HA 0.324 4.644 4.320 0.000 0.000 0.281 50 K C -0.244 176.497 176.600 0.236 0.000 1.031 50 K CA 0.308 56.795 56.287 0.333 0.000 1.019 50 K CB 0.363 32.970 32.500 0.178 0.000 0.918 50 K HN 0.872 nan 8.250 nan 0.000 0.476 51 S N 3.147 118.966 115.700 0.197 0.000 2.651 51 S HA 0.479 4.949 4.470 0.000 0.000 0.279 51 S C -0.937 173.850 174.600 0.311 0.000 1.148 51 S CA -1.162 57.210 58.200 0.286 0.000 0.837 51 S CB 1.333 64.663 63.200 0.216 0.000 1.138 51 S HN 0.567 nan 8.310 nan 0.000 0.478 52 M N 2.650 122.473 119.600 0.373 0.000 2.069 52 M HA 0.446 4.926 4.480 0.000 0.000 0.349 52 M C -1.023 175.392 176.300 0.193 0.000 1.194 52 M CA -0.397 55.092 55.300 0.314 0.000 1.081 52 M CB 0.018 32.776 32.600 0.264 0.000 1.500 52 M HN 0.802 nan 8.290 nan 0.000 0.438 53 D N 2.392 122.903 120.400 0.186 0.000 2.277 53 D HA 0.133 4.773 4.640 0.000 0.000 0.249 53 D C 0.869 177.263 176.300 0.157 0.000 1.134 53 D CA -0.084 54.019 54.000 0.171 0.000 0.863 53 D CB 1.159 42.084 40.800 0.210 0.000 1.143 53 D HN 0.741 nan 8.370 nan 0.000 0.458 54 Q N 2.077 121.945 119.800 0.113 0.000 2.439 54 Q HA -0.130 4.210 4.340 0.000 0.000 0.211 54 Q C 0.185 176.205 176.000 0.034 0.000 0.978 54 Q CA 1.281 57.124 55.803 0.066 0.000 0.897 54 Q CB 0.213 28.978 28.738 0.046 0.000 0.956 54 Q HN 0.487 nan 8.270 nan 0.000 0.483 55 D N -0.588 119.848 120.400 0.060 0.000 2.463 55 D HA 0.066 4.706 4.640 0.000 0.000 0.237 55 D C 0.669 176.780 176.300 -0.314 0.000 1.013 55 D CA 0.553 54.477 54.000 -0.126 0.000 0.910 55 D CB 0.211 40.946 40.800 -0.108 0.000 1.080 55 D HN 0.291 nan 8.370 nan 0.000 0.498 56 F N 0.532 120.504 119.950 0.038 0.000 2.682 56 F HA 0.336 4.863 4.527 -0.000 0.000 0.308 56 F C 1.642 177.469 175.800 0.045 0.000 1.093 56 F CA 0.132 58.153 58.000 0.035 0.000 1.244 56 F CB 0.913 39.931 39.000 0.030 0.000 1.052 56 F HN -0.011 nan 8.300 nan 0.000 0.573 57 G N 0.627 109.547 108.800 0.201 0.000 2.509 57 G HA2 -0.263 3.697 3.960 0.000 0.000 0.259 57 G HA3 -0.263 3.697 3.960 0.000 0.000 0.259 57 G C -0.449 174.568 174.900 0.196 0.000 1.169 57 G CA -0.503 44.700 45.100 0.172 0.000 0.953 57 G HN 0.010 nan 8.290 nan 0.000 0.563 58 V N 1.532 121.551 119.914 0.175 0.000 2.585 58 V HA 0.461 4.581 4.120 0.000 0.000 0.296 58 V C 1.157 177.286 176.094 0.057 0.000 1.035 58 V CA 0.656 63.029 62.300 0.122 0.000 1.084 58 V CB 0.277 32.130 31.823 0.050 0.000 0.953 58 V HN 1.840 nan 8.190 nan 0.000 0.483 59 V N 2.438 122.374 119.914 0.037 0.000 3.188 59 V HA 0.637 4.757 4.120 0.000 0.000 0.305 59 V C -0.823 175.278 176.094 0.011 0.000 1.232 59 V CA -1.319 60.987 62.300 0.011 0.000 1.043 59 V CB 2.465 34.316 31.823 0.046 0.000 1.068 59 V HN 0.688 nan 8.190 nan 0.000 0.439 60 K N 1.968 122.355 120.400 -0.021 0.000 2.300 60 K HA 0.399 4.719 4.320 0.000 0.000 0.264 60 K C -0.439 176.306 176.600 0.242 0.000 1.083 60 K CA -0.146 56.173 56.287 0.053 0.000 0.958 60 K CB 1.357 33.723 32.500 -0.224 0.000 1.318 60 K HN 0.884 nan 8.250 nan 0.000 0.448 61 E N 3.226 123.595 120.200 0.282 0.000 2.259 61 E HA -0.013 4.337 4.350 0.000 0.000 0.281 61 E C -0.761 176.004 176.600 0.274 0.000 1.037 61 E CA -0.296 56.247 56.400 0.238 0.000 0.854 61 E CB 0.770 30.570 29.700 0.167 0.000 1.051 61 E HN 0.405 nan 8.360 nan 0.000 0.409 62 E N 4.540 124.815 120.200 0.126 0.000 2.331 62 E HA 0.290 4.640 4.350 0.000 0.000 0.272 62 E C -0.835 175.631 176.600 -0.223 0.000 1.036 62 E CA -0.403 55.882 56.400 -0.190 0.000 0.864 62 E CB 0.768 30.258 29.700 -0.350 0.000 1.035 62 E HN 0.516 nan 8.360 nan 0.000 0.408 63 I N 5.263 125.721 120.570 -0.188 0.000 2.534 63 I HA 0.186 4.356 4.170 0.000 0.000 0.288 63 I C -0.394 175.564 176.117 -0.266 0.000 1.077 63 I CA -0.572 60.502 61.300 -0.377 0.000 1.051 63 I CB 1.276 39.156 38.000 -0.200 0.000 1.234 63 I HN 0.620 nan 8.210 nan 0.000 0.425 64 F N 0.797 120.741 119.950 -0.010 0.000 2.767 64 F HA 0.408 4.935 4.527 -0.000 0.000 0.323 64 F C 0.054 175.831 175.800 -0.037 0.000 1.091 64 F CA -0.649 57.341 58.000 -0.016 0.000 1.192 64 F CB 0.217 39.212 39.000 -0.007 0.000 1.056 64 F HN 0.148 nan 8.300 nan 0.000 0.571 65 D N 2.223 122.688 120.400 0.108 0.000 2.317 65 D HA 0.088 4.728 4.640 0.000 0.000 0.234 65 D C 0.321 176.610 176.300 -0.019 0.000 1.112 65 D CA -0.070 53.980 54.000 0.083 0.000 0.840 65 D CB 1.472 42.313 40.800 0.067 0.000 1.078 65 D HN 0.022 nan 8.370 nan 0.000 0.486 66 D N 1.351 121.743 120.400 -0.015 0.000 2.220 66 D HA -0.220 4.420 4.640 0.000 0.000 0.198 66 D C 1.230 177.497 176.300 -0.055 0.000 1.001 66 D CA 1.260 55.230 54.000 -0.050 0.000 0.875 66 D CB -0.198 40.585 40.800 -0.029 0.000 0.921 66 D HN 0.631 nan 8.370 nan 0.000 0.454 67 N N -0.726 117.950 118.700 -0.039 0.000 2.268 67 N HA 0.208 4.948 4.740 0.000 0.000 0.204 67 N C -0.171 175.302 175.510 -0.062 0.000 1.124 67 N CA -0.217 52.808 53.050 -0.043 0.000 0.838 67 N CB 0.502 38.975 38.487 -0.024 0.000 0.994 67 N HN -0.032 nan 8.380 nan 0.000 0.489 68 A N 1.161 123.926 122.820 -0.092 0.000 2.362 68 A HA 0.206 4.526 4.320 0.000 0.000 0.276 68 A C 0.180 177.669 177.584 -0.159 0.000 1.153 68 A CA -0.621 51.340 52.037 -0.127 0.000 0.813 68 A CB 0.372 19.269 19.000 -0.172 0.000 1.081 68 A HN 0.306 nan 8.150 nan 0.000 0.507 69 K N 1.542 121.860 120.400 -0.137 0.000 2.380 69 K HA 0.222 4.542 4.320 0.000 0.000 0.267 69 K C -0.581 175.880 176.600 -0.232 0.000 0.990 69 K CA 0.245 56.443 56.287 -0.149 0.000 0.946 69 K CB 0.393 32.832 32.500 -0.103 0.000 0.937 69 K HN 0.604 nan 8.250 nan 0.000 0.491 70 L N 3.861 124.922 121.223 -0.270 0.000 2.307 70 L HA 0.295 4.635 4.340 0.000 0.000 0.282 70 L C -2.037 174.689 176.870 -0.240 0.000 1.051 70 L CA -2.395 52.186 54.840 -0.430 0.000 0.804 70 L CB 1.011 42.770 42.059 -0.501 0.000 1.197 70 L HN 0.346 nan 8.230 nan 0.000 0.431 71 P HA 0.020 nan 4.420 nan 0.000 0.268 71 P C -0.879 176.455 177.300 0.057 0.000 1.204 71 P CA -0.238 62.858 63.100 -0.006 0.000 0.768 71 P CB 0.547 32.304 31.700 0.095 0.000 0.842 72 C N 4.845 124.191 119.300 0.077 0.000 2.319 72 C HA 0.482 4.942 4.460 0.000 0.000 0.323 72 C C -0.591 174.502 174.990 0.172 0.000 1.277 72 C CA -0.519 58.557 59.018 0.097 0.000 1.517 72 C CB -1.123 26.637 27.740 0.032 0.000 2.206 72 C HN 0.512 nan 8.230 nan 0.000 0.486 73 F N 6.702 126.681 119.950 0.048 0.000 2.303 73 F HA 0.373 4.900 4.527 -0.000 0.000 0.368 73 F C 0.776 176.599 175.800 0.038 0.000 1.105 73 F CA -0.005 58.030 58.000 0.057 0.000 1.153 73 F CB 0.039 39.092 39.000 0.088 0.000 1.362 73 F HN 0.737 nan 8.300 nan 0.000 0.511 74 N N 4.219 122.775 118.700 -0.239 0.000 2.727 74 N HA -0.191 4.549 4.740 0.000 0.000 0.251 74 N C 0.985 176.469 175.510 -0.044 0.000 1.040 74 N CA 1.165 54.111 53.050 -0.173 0.000 0.712 74 N CB -1.221 37.141 38.487 -0.208 0.000 0.912 74 N HN 1.162 nan 8.380 nan 0.000 0.545 75 G N -1.157 107.630 108.800 -0.022 0.000 2.184 75 G HA2 -0.354 3.606 3.960 0.000 0.000 0.264 75 G HA3 -0.354 3.606 3.960 0.000 0.000 0.264 75 G C 0.072 174.982 174.900 0.016 0.000 0.975 75 G CA 0.690 45.787 45.100 -0.005 0.000 0.642 75 G HN 0.497 nan 8.290 nan 0.000 0.536 76 R N -0.153 120.376 120.500 0.049 0.000 2.534 76 R HA 0.540 4.880 4.340 0.000 0.000 0.301 76 R C -0.522 175.828 176.300 0.084 0.000 0.961 76 R CA -0.586 55.548 56.100 0.058 0.000 0.871 76 R CB 2.109 32.453 30.300 0.073 0.000 1.170 76 R HN 0.092 nan 8.270 nan 0.000 0.446 77 V N 4.344 124.279 119.914 0.035 0.000 2.406 77 V HA 0.297 4.417 4.120 0.000 0.000 0.272 77 V C 0.006 176.099 176.094 -0.002 0.000 1.043 77 V CA -0.488 61.839 62.300 0.046 0.000 0.915 77 V CB 1.615 33.433 31.823 -0.009 0.000 0.988 77 V HN 0.374 nan 8.190 nan 0.000 0.466 78 V N 4.457 124.380 119.914 0.016 0.000 2.487 78 V HA 0.659 4.779 4.120 0.000 0.000 0.298 78 V C -0.075 175.810 176.094 -0.349 0.000 1.028 78 V CA -0.185 61.997 62.300 -0.196 0.000 0.860 78 V CB 1.876 33.589 31.823 -0.183 0.000 0.991 78 V HN 0.868 nan 8.190 nan 0.000 0.427 79 S N 4.476 119.814 115.700 -0.604 0.000 2.632 79 S HA 0.812 5.282 4.470 0.000 0.000 0.289 79 S C -2.090 172.157 174.600 -0.588 0.000 1.115 79 S CA -0.537 57.299 58.200 -0.607 0.000 0.889 79 S CB 1.832 64.632 63.200 -0.668 0.000 1.116 79 S HN 0.643 nan 8.310 nan 0.000 0.486 80 W N 2.820 124.087 121.300 -0.055 0.000 2.900 80 W HA 0.455 5.115 4.660 -0.001 0.000 0.336 80 W C -1.689 174.841 176.519 0.020 0.000 1.064 80 W CA -0.681 56.702 57.345 0.062 0.000 1.237 80 W CB 1.685 31.173 29.460 0.046 0.000 1.391 80 W HN 0.408 nan 8.180 nan 0.000 0.468 81 L N 3.021 124.312 121.223 0.113 0.000 2.307 81 L HA 0.629 4.969 4.340 0.000 0.000 0.282 81 L C 0.083 177.011 176.870 0.096 0.000 1.051 81 L CA -0.550 54.202 54.840 -0.148 0.000 0.804 81 L CB 1.407 43.125 42.059 -0.568 0.000 1.197 81 L HN 0.046 nan 8.230 nan 0.000 0.431 82 V N 3.562 123.610 119.914 0.222 0.000 2.888 82 V HA 0.433 4.553 4.120 0.000 0.000 0.309 82 V C -0.313 175.957 176.094 0.293 0.000 1.114 82 V CA -0.923 61.554 62.300 0.296 0.000 0.940 82 V CB 2.001 34.004 31.823 0.300 0.000 1.021 82 V HN 0.418 nan 8.190 nan 0.000 0.426 83 L N 2.943 124.255 121.223 0.149 0.000 2.452 83 L HA 0.648 4.988 4.340 0.000 0.000 0.267 83 L C 1.007 177.872 176.870 -0.008 0.000 1.188 83 L CA 0.685 55.488 54.840 -0.062 0.000 0.821 83 L CB 0.460 42.447 42.059 -0.121 0.000 1.102 83 L HN 0.885 nan 8.230 nan 0.000 0.470 84 A N 0.000 122.787 122.820 -0.055 0.000 2.254 84 A HA 0.000 4.320 4.320 0.000 0.000 0.244 84 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 84 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 84 A HN 0.000 nan 8.150 nan 0.000 0.486