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 2eil_1_V DATA FIRST_RESID 2 DATA SEQUENCE TALAKPQMRG LLARRLRFHI VGAFMVSLGF ATFYKFAVAE KRKKAYADFY DATA SEQUENCE RNYDSMKDFE EMRKAGIFQS AK 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 T HA 0.000 nan 4.350 nan 0.000 0.000 2 T C 0.000 174.698 174.700 -0.003 0.000 0.000 2 T CA 0.000 62.099 62.100 -0.003 0.000 0.000 2 T CB 0.000 68.866 68.868 -0.003 0.000 0.000 3 A N 2.101 124.919 122.820 -0.003 0.000 2.346 3 A HA 0.794 5.114 4.320 0.000 0.000 0.255 3 A C -0.268 177.314 177.584 -0.004 0.000 1.113 3 A CA -0.339 51.697 52.037 -0.003 0.000 0.798 3 A CB 0.080 19.078 19.000 -0.003 0.000 1.073 3 A HN 0.756 nan 8.150 nan 0.000 0.502 4 L N 0.076 121.297 121.223 -0.004 0.000 2.329 4 L HA 0.604 4.944 4.340 0.000 0.000 0.279 4 L C 0.538 177.405 176.870 -0.005 0.000 1.014 4 L CA -0.646 54.191 54.840 -0.005 0.000 0.814 4 L CB 1.718 43.774 42.059 -0.005 0.000 1.257 4 L HN 0.797 nan 8.230 nan 0.000 0.424 5 A N 2.601 125.418 122.820 -0.006 0.000 2.340 5 A HA 0.277 4.597 4.320 0.000 0.000 0.268 5 A C -0.042 177.538 177.584 -0.007 0.000 1.100 5 A CA -0.471 51.562 52.037 -0.006 0.000 0.803 5 A CB 0.470 19.466 19.000 -0.007 0.000 1.043 5 A HN 0.750 nan 8.150 nan 0.000 0.488 6 K N 2.762 123.158 120.400 -0.006 0.000 2.395 6 K HA 0.178 4.498 4.320 0.000 0.000 0.283 6 K C -1.764 174.832 176.600 -0.008 0.000 1.068 6 K CA -0.883 55.401 56.287 -0.006 0.000 1.039 6 K CB 0.087 32.583 32.500 -0.006 0.000 0.924 6 K HN 0.629 nan 8.250 nan 0.000 0.468 7 P HA 0.073 nan 4.420 nan 0.000 0.279 7 P C -0.956 176.338 177.300 -0.010 0.000 1.276 7 P CA -0.616 62.478 63.100 -0.011 0.000 0.801 7 P CB 0.672 32.365 31.700 -0.011 0.000 1.127 8 Q N 0.472 120.265 119.800 -0.012 0.000 2.296 8 Q HA 0.170 4.510 4.340 0.000 0.000 0.262 8 Q C 0.429 176.424 176.000 -0.009 0.000 0.981 8 Q CA 0.460 56.256 55.803 -0.011 0.000 0.905 8 Q CB 1.090 29.820 28.738 -0.014 0.000 1.186 8 Q HN 0.461 nan 8.270 nan 0.000 0.399 9 M N 2.262 121.859 119.600 -0.006 0.000 2.304 9 M HA 0.190 4.670 4.480 0.000 0.000 0.281 9 M C 0.120 176.419 176.300 -0.002 0.000 1.014 9 M CA 0.310 55.608 55.300 -0.004 0.000 1.054 9 M CB 0.829 33.427 32.600 -0.004 0.000 1.551 9 M HN 0.219 nan 8.290 nan 0.000 0.548 10 R N 0.148 120.647 120.500 -0.002 0.000 2.732 10 R HA 0.568 4.908 4.340 0.000 0.000 0.278 10 R C 0.689 176.991 176.300 0.002 0.000 0.976 10 R CA -0.222 55.878 56.100 0.000 0.000 0.963 10 R CB 1.117 31.417 30.300 0.000 0.000 1.150 10 R HN 0.260 nan 8.270 nan 0.000 0.478 11 G N 1.664 110.467 108.800 0.005 0.000 2.341 11 G HA2 -0.269 3.691 3.960 0.000 0.000 0.292 11 G HA3 -0.269 3.691 3.960 0.000 0.000 0.292 11 G C 0.575 175.483 174.900 0.013 0.000 1.021 11 G CA 0.380 45.486 45.100 0.009 0.000 0.905 11 G HN 0.559 nan 8.290 nan 0.000 0.508 12 L N -1.410 119.819 121.223 0.011 0.000 2.093 12 L HA -0.023 4.317 4.340 0.000 0.000 0.208 12 L C 2.820 179.706 176.870 0.026 0.000 1.085 12 L CA 1.390 56.238 54.840 0.013 0.000 0.755 12 L CB -0.419 41.644 42.059 0.007 0.000 0.904 12 L HN 0.415 nan 8.230 nan 0.000 0.435 13 L N 0.190 121.429 121.223 0.025 0.000 2.027 13 L HA -0.094 4.246 4.340 0.000 0.000 0.206 13 L C 2.660 179.558 176.870 0.047 0.000 1.074 13 L CA 1.924 56.784 54.840 0.034 0.000 0.745 13 L CB -0.595 41.478 42.059 0.022 0.000 0.898 13 L HN 0.124 nan 8.230 nan 0.000 0.433 14 A N -0.447 122.395 122.820 0.037 0.000 1.933 14 A HA -0.247 4.073 4.320 0.000 0.000 0.218 14 A C 2.532 180.150 177.584 0.057 0.000 1.175 14 A CA 1.799 53.861 52.037 0.041 0.000 0.628 14 A CB -0.680 18.336 19.000 0.027 0.000 0.814 14 A HN 0.503 nan 8.150 nan 0.000 0.444 15 R N -0.470 120.061 120.500 0.051 0.000 2.081 15 R HA -0.152 4.188 4.340 0.000 0.000 0.235 15 R C 2.463 178.827 176.300 0.108 0.000 1.131 15 R CA 1.672 57.807 56.100 0.058 0.000 0.960 15 R CB -0.284 30.032 30.300 0.027 0.000 0.856 15 R HN 0.576 nan 8.270 nan 0.000 0.436 16 R N 0.386 120.960 120.500 0.123 0.000 2.081 16 R HA -0.157 4.183 4.340 0.000 0.000 0.235 16 R C 2.320 178.813 176.300 0.322 0.000 1.131 16 R CA 1.540 57.778 56.100 0.230 0.000 0.960 16 R CB -0.360 30.048 30.300 0.180 0.000 0.856 16 R HN 0.271 nan 8.270 nan 0.000 0.436 17 L N 1.173 122.510 121.223 0.189 0.000 2.017 17 L HA -0.129 4.211 4.340 0.000 0.000 0.208 17 L C 2.429 179.385 176.870 0.143 0.000 1.073 17 L CA 1.730 56.663 54.840 0.156 0.000 0.745 17 L CB -0.431 41.679 42.059 0.084 0.000 0.894 17 L HN 0.104 nan 8.230 nan 0.000 0.432 18 R N -1.395 119.175 120.500 0.115 0.000 2.083 18 R HA -0.241 4.099 4.340 0.000 0.000 0.237 18 R C 2.349 178.702 176.300 0.088 0.000 1.137 18 R CA 2.208 58.357 56.100 0.081 0.000 0.951 18 R CB -0.703 29.638 30.300 0.069 0.000 0.851 18 R HN 0.460 nan 8.270 nan 0.000 0.434 19 F N 0.437 120.370 119.950 -0.028 0.000 2.095 19 F HA -0.258 4.269 4.527 0.000 0.000 0.298 19 F C 1.969 177.662 175.800 -0.178 0.000 1.104 19 F CA 1.948 59.874 58.000 -0.122 0.000 1.232 19 F CB -0.080 38.803 39.000 -0.195 0.000 0.987 19 F HN 0.139 nan 8.300 nan 0.000 0.475 20 H N -0.659 118.386 119.070 -0.041 0.000 2.470 20 H HA -0.048 4.508 4.556 0.000 0.000 0.289 20 H C 2.212 177.478 175.328 -0.103 0.000 1.033 20 H CA 1.232 57.203 56.048 -0.127 0.000 1.331 20 H CB 0.005 29.775 29.762 0.014 0.000 1.414 20 H HN 0.195 nan 8.280 nan 0.000 0.545 21 I N 0.010 120.606 120.570 0.043 0.000 2.252 21 I HA -0.191 3.979 4.170 0.000 0.000 0.245 21 I C 2.116 178.233 176.117 0.001 0.000 1.102 21 I CA 0.894 62.212 61.300 0.029 0.000 1.385 21 I CB -0.666 37.348 38.000 0.025 0.000 1.064 21 I HN 0.158 nan 8.210 nan 0.000 0.414 22 V N 1.123 120.995 119.914 -0.070 0.000 2.427 22 V HA -0.177 3.943 4.120 0.000 0.000 0.248 22 V C 2.631 178.689 176.094 -0.059 0.000 1.051 22 V CA 1.954 64.210 62.300 -0.074 0.000 1.048 22 V CB -1.234 30.515 31.823 -0.124 0.000 0.666 22 V HN 0.498 nan 8.190 nan 0.000 0.456 23 G N -0.529 108.138 108.800 -0.221 0.000 2.422 23 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 23 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 23 G C 1.738 176.605 174.900 -0.054 0.000 1.146 23 G CA 0.957 45.929 45.100 -0.212 0.000 0.769 23 G HN 0.601 nan 8.290 nan 0.000 0.547 24 A N 0.274 123.091 122.820 -0.004 0.000 1.969 24 A HA 0.120 4.441 4.320 0.000 0.000 0.218 24 A C 2.123 179.746 177.584 0.066 0.000 1.169 24 A CA 1.417 53.470 52.037 0.026 0.000 0.635 24 A CB -0.466 18.556 19.000 0.037 0.000 0.810 24 A HN 0.424 nan 8.150 nan 0.000 0.445 25 F N 0.155 120.077 119.950 -0.046 0.000 2.146 25 F HA -0.166 4.361 4.527 0.000 0.000 0.298 25 F C 2.187 177.977 175.800 -0.017 0.000 1.096 25 F CA 1.801 59.786 58.000 -0.026 0.000 1.275 25 F CB -0.146 38.837 39.000 -0.029 0.000 1.008 25 F HN 0.079 nan 8.300 nan 0.000 0.480 26 M N 0.055 119.717 119.600 0.104 0.000 2.108 26 M HA -0.162 4.318 4.480 0.000 0.000 0.261 26 M C 2.240 178.497 176.300 -0.072 0.000 1.066 26 M CA 1.231 56.531 55.300 -0.001 0.000 1.107 26 M CB -1.570 31.052 32.600 0.036 0.000 1.356 26 M HN 0.094 nan 8.290 nan 0.000 0.406 27 V N -0.196 119.691 119.914 -0.046 0.000 2.515 27 V HA -0.191 3.929 4.120 0.000 0.000 0.250 27 V C 2.415 178.499 176.094 -0.017 0.000 1.058 27 V CA 1.587 63.870 62.300 -0.028 0.000 1.064 27 V CB -0.748 31.058 31.823 -0.030 0.000 0.675 27 V HN 0.435 nan 8.190 nan 0.000 0.461 28 S N 0.004 115.655 115.700 -0.082 0.000 2.368 28 S HA -0.105 4.365 4.470 0.000 0.000 0.224 28 S C 1.861 176.434 174.600 -0.045 0.000 1.029 28 S CA 1.112 59.276 58.200 -0.061 0.000 0.988 28 S CB -0.278 62.837 63.200 -0.143 0.000 0.838 28 S HN 0.355 nan 8.310 nan 0.000 0.462 29 L N 1.731 122.830 121.223 -0.207 0.000 2.046 29 L HA 0.025 4.365 4.340 0.000 0.000 0.208 29 L C 2.530 179.380 176.870 -0.033 0.000 1.077 29 L CA 1.710 56.442 54.840 -0.180 0.000 0.747 29 L CB -1.400 40.488 42.059 -0.286 0.000 0.896 29 L HN 0.388 nan 8.230 nan 0.000 0.432 30 G N -1.823 106.978 108.800 0.001 0.000 2.422 30 G HA2 -0.335 3.625 3.960 0.000 0.000 0.218 30 G HA3 -0.335 3.625 3.960 0.000 0.000 0.218 30 G C 1.657 176.644 174.900 0.144 0.000 1.146 30 G CA 0.750 45.883 45.100 0.055 0.000 0.769 30 G HN 0.400 nan 8.290 nan 0.000 0.547 31 F N 2.062 122.027 119.950 0.025 0.000 2.163 31 F HA 0.214 4.741 4.527 0.000 0.000 0.297 31 F C 2.779 178.697 175.800 0.196 0.000 1.094 31 F CA 1.220 59.285 58.000 0.108 0.000 1.290 31 F CB -0.045 38.976 39.000 0.035 0.000 1.017 31 F HN 0.215 nan 8.300 nan 0.000 0.483 32 A N -0.248 122.643 122.820 0.117 0.000 1.883 32 A HA -0.213 4.107 4.320 0.000 0.000 0.217 32 A C 2.184 179.774 177.584 0.010 0.000 1.186 32 A CA 2.443 54.491 52.037 0.018 0.000 0.624 32 A CB -1.500 17.514 19.000 0.024 0.000 0.822 32 A HN 0.427 nan 8.150 nan 0.000 0.444 33 T N -1.040 113.536 114.554 0.036 0.000 2.746 33 T HA -0.120 4.230 4.350 0.000 0.000 0.267 33 T C 1.579 176.326 174.700 0.079 0.000 1.039 33 T CA 1.615 63.740 62.100 0.041 0.000 1.142 33 T CB -0.375 68.506 68.868 0.022 0.000 0.866 33 T HN 0.539 nan 8.240 nan 0.000 0.444 34 F N 0.397 120.314 119.950 -0.056 0.000 2.113 34 F HA -0.066 4.461 4.527 0.000 0.000 0.297 34 F C 2.116 177.905 175.800 -0.018 0.000 1.103 34 F CA 0.925 58.917 58.000 -0.014 0.000 1.248 34 F CB -0.473 38.503 39.000 -0.039 0.000 0.999 34 F HN 0.163 nan 8.300 nan 0.000 0.475 35 Y N 1.520 121.636 120.300 -0.307 0.000 2.145 35 Y HA -0.106 4.444 4.550 0.000 0.000 0.286 35 Y C 1.599 177.328 175.900 -0.285 0.000 1.145 35 Y CA 1.724 59.565 58.100 -0.433 0.000 1.148 35 Y CB -0.335 37.810 38.460 -0.525 0.000 0.981 35 Y HN -0.077 nan 8.280 nan 0.000 0.507 36 K N -0.318 120.107 120.400 0.041 0.000 3.077 36 K HA -0.004 4.316 4.320 0.000 0.000 0.269 36 K C -0.221 176.395 176.600 0.026 0.000 0.973 36 K CA 0.443 56.749 56.287 0.033 0.000 1.162 36 K CB -0.417 32.119 32.500 0.059 0.000 1.079 36 K HN 0.439 nan 8.250 nan 0.000 0.456 37 F N -1.863 117.924 119.950 -0.270 0.000 1.992 37 F HA 0.170 4.697 4.527 0.000 0.000 0.291 37 F C 1.327 176.905 175.800 -0.370 0.000 0.983 37 F CA 0.101 57.942 58.000 -0.265 0.000 1.181 37 F CB -0.063 38.801 39.000 -0.226 0.000 1.419 37 F HN -0.081 nan 8.300 nan 0.000 0.616 38 A N 0.099 122.456 122.820 -0.771 0.000 2.167 38 A HA 0.361 4.681 4.320 0.000 0.000 0.214 38 A C 1.206 178.379 177.584 -0.685 0.000 1.151 38 A CA 1.803 53.312 52.037 -0.880 0.000 0.735 38 A CB -0.390 17.953 19.000 -1.094 0.000 0.802 38 A HN 0.287 nan 8.150 nan 0.000 0.467 39 V N -2.391 117.114 119.914 -0.681 0.000 3.279 39 V HA 0.174 4.294 4.120 0.000 0.000 0.213 39 V C 2.572 178.432 176.094 -0.390 0.000 1.335 39 V CA 0.651 62.586 62.300 -0.608 0.000 1.317 39 V CB -0.780 30.403 31.823 -1.066 0.000 1.209 39 V HN 0.362 nan 8.190 nan 0.000 0.525 40 A N 0.230 122.858 122.820 -0.320 0.000 1.835 40 A HA -0.182 4.138 4.320 0.000 0.000 0.215 40 A C 2.032 179.541 177.584 -0.125 0.000 1.199 40 A CA 1.997 53.956 52.037 -0.131 0.000 0.615 40 A CB -0.537 18.450 19.000 -0.021 0.000 0.838 40 A HN 0.480 nan 8.150 nan 0.000 0.444 41 E N -0.230 119.886 120.200 -0.140 0.000 2.077 41 E HA -0.180 4.170 4.350 0.000 0.000 0.193 41 E C 1.997 178.505 176.600 -0.153 0.000 0.989 41 E CA 1.211 57.542 56.400 -0.115 0.000 0.800 41 E CB -0.352 29.299 29.700 -0.081 0.000 0.746 41 E HN 0.653 nan 8.360 nan 0.000 0.452 42 K N 0.760 121.005 120.400 -0.260 0.000 2.044 42 K HA -0.230 4.090 4.320 0.000 0.000 0.210 42 K C 2.262 178.793 176.600 -0.115 0.000 1.049 42 K CA 1.615 57.757 56.287 -0.242 0.000 0.927 42 K CB -0.012 32.291 32.500 -0.328 0.000 0.713 42 K HN -0.129 nan 8.250 nan 0.000 0.443 43 R N 1.163 121.607 120.500 -0.094 0.000 2.073 43 R HA -0.098 4.242 4.340 0.000 0.000 0.234 43 R C 2.002 178.351 176.300 0.082 0.000 1.134 43 R CA 1.915 58.020 56.100 0.008 0.000 0.952 43 R CB -0.035 30.237 30.300 -0.047 0.000 0.850 43 R HN 0.113 nan 8.270 nan 0.000 0.433 44 K N 0.040 120.447 120.400 0.011 0.000 2.097 44 K HA -0.157 4.163 4.320 0.000 0.000 0.206 44 K C 2.096 178.745 176.600 0.082 0.000 1.049 44 K CA 1.633 57.942 56.287 0.036 0.000 0.933 44 K CB -0.113 32.388 32.500 0.002 0.000 0.717 44 K HN 0.120 nan 8.250 nan 0.000 0.442 45 K N 0.771 121.196 120.400 0.041 0.000 2.031 45 K HA -0.084 4.236 4.320 0.000 0.000 0.205 45 K C 2.187 178.826 176.600 0.065 0.000 1.049 45 K CA 1.089 57.399 56.287 0.039 0.000 0.939 45 K CB -0.096 32.398 32.500 -0.010 0.000 0.717 45 K HN 0.119 nan 8.250 nan 0.000 0.438 46 A N 0.416 123.271 122.820 0.057 0.000 1.892 46 A HA -0.204 4.116 4.320 0.000 0.000 0.218 46 A C 1.953 179.551 177.584 0.023 0.000 1.188 46 A CA 1.560 53.610 52.037 0.022 0.000 0.631 46 A CB -0.902 18.090 19.000 -0.013 0.000 0.822 46 A HN 0.436 nan 8.150 nan 0.000 0.447 47 Y N -0.497 119.821 120.300 0.030 0.000 2.263 47 Y HA 0.068 4.618 4.550 0.000 0.000 0.292 47 Y C 2.888 178.917 175.900 0.216 0.000 1.130 47 Y CA 0.682 58.846 58.100 0.108 0.000 1.179 47 Y CB -0.482 38.036 38.460 0.097 0.000 0.998 47 Y HN 0.328 nan 8.280 nan 0.000 0.532 48 A N 0.063 123.051 122.820 0.280 0.000 1.902 48 A HA -0.178 4.142 4.320 0.000 0.000 0.217 48 A C 1.871 179.560 177.584 0.175 0.000 1.181 48 A CA 2.043 54.206 52.037 0.211 0.000 0.623 48 A CB -0.662 18.417 19.000 0.131 0.000 0.818 48 A HN 0.326 nan 8.150 nan 0.000 0.443 49 D N -1.116 119.358 120.400 0.123 0.000 2.117 49 D HA -0.118 4.522 4.640 0.000 0.000 0.198 49 D C 1.648 177.986 176.300 0.065 0.000 0.982 49 D CA 1.170 55.214 54.000 0.074 0.000 0.828 49 D CB -0.482 40.341 40.800 0.038 0.000 0.967 49 D HN 0.477 nan 8.370 nan 0.000 0.464 50 F N 0.283 120.159 119.950 -0.124 0.000 2.095 50 F HA -0.254 4.273 4.527 0.000 0.000 0.298 50 F C 1.898 177.540 175.800 -0.263 0.000 1.104 50 F CA 1.491 59.323 58.000 -0.280 0.000 1.232 50 F CB -0.287 38.386 39.000 -0.544 0.000 0.987 50 F HN -0.027 nan 8.300 nan 0.000 0.475 51 Y N -0.390 120.052 120.300 0.237 0.000 2.546 51 Y HA 0.036 4.586 4.550 0.000 0.000 0.287 51 Y C 2.375 178.356 175.900 0.133 0.000 1.158 51 Y CA 0.444 58.657 58.100 0.189 0.000 1.307 51 Y CB -0.405 38.176 38.460 0.202 0.000 1.036 51 Y HN 0.004 nan 8.280 nan 0.000 0.532 52 R N 0.994 121.612 120.500 0.196 0.000 2.094 52 R HA -0.154 4.186 4.340 0.000 0.000 0.239 52 R C 0.322 176.680 176.300 0.097 0.000 1.137 52 R CA 1.961 58.138 56.100 0.128 0.000 0.943 52 R CB -0.042 30.303 30.300 0.076 0.000 0.850 52 R HN 0.171 nan 8.270 nan 0.000 0.433 53 N N -0.379 118.354 118.700 0.054 0.000 2.541 53 N HA -0.008 4.732 4.740 0.000 0.000 0.297 53 N C -1.544 173.971 175.510 0.010 0.000 1.503 53 N CA -0.248 52.816 53.050 0.023 0.000 0.919 53 N CB 0.749 39.229 38.487 -0.013 0.000 1.305 53 N HN 0.184 nan 8.380 nan 0.000 0.501 54 Y N 1.609 121.864 120.300 -0.076 0.000 2.377 54 Y HA 0.206 4.756 4.550 0.000 0.000 0.330 54 Y C -0.131 175.757 175.900 -0.021 0.000 1.108 54 Y CA -0.300 57.724 58.100 -0.128 0.000 1.308 54 Y CB 0.657 39.043 38.460 -0.123 0.000 1.216 54 Y HN -0.030 nan 8.280 nan 0.000 0.518 55 D N 3.864 123.836 120.400 -0.715 0.000 2.460 55 D HA 0.139 4.779 4.640 0.000 0.000 0.232 55 D C 0.552 176.361 176.300 -0.818 0.000 1.079 55 D CA -0.026 53.647 54.000 -0.545 0.000 0.864 55 D CB 1.172 41.806 40.800 -0.276 0.000 1.048 55 D HN 0.716 nan 8.370 nan 0.000 0.523 56 S N 3.601 118.883 115.700 -0.695 0.000 2.382 56 S HA -0.176 4.294 4.470 0.000 0.000 0.228 56 S C 1.893 176.464 174.600 -0.048 0.000 1.027 56 S CA 0.436 58.436 58.200 -0.333 0.000 0.991 56 S CB -0.052 63.154 63.200 0.010 0.000 0.823 56 S HN 0.432 nan 8.310 nan 0.000 0.469 57 M N 1.853 121.428 119.600 -0.041 0.000 2.132 57 M HA 0.081 4.561 4.480 0.000 0.000 0.263 57 M C 2.302 178.659 176.300 0.095 0.000 1.065 57 M CA 1.486 56.832 55.300 0.077 0.000 1.122 57 M CB -1.075 31.545 32.600 0.035 0.000 1.365 57 M HN 0.441 nan 8.290 nan 0.000 0.411 58 K N 0.027 120.414 120.400 -0.022 0.000 2.057 58 K HA -0.222 4.098 4.320 0.000 0.000 0.207 58 K C 1.692 178.291 176.600 -0.000 0.000 1.049 58 K CA 1.858 58.129 56.287 -0.027 0.000 0.931 58 K CB -0.103 32.349 32.500 -0.080 0.000 0.714 58 K HN 0.127 nan 8.250 nan 0.000 0.440 59 D N 0.005 120.404 120.400 -0.001 0.000 2.097 59 D HA -0.205 4.435 4.640 0.000 0.000 0.195 59 D C 1.743 178.147 176.300 0.172 0.000 0.989 59 D CA 1.073 55.134 54.000 0.100 0.000 0.827 59 D CB -0.209 40.717 40.800 0.211 0.000 0.966 59 D HN 0.307 nan 8.370 nan 0.000 0.456 60 F N 0.889 120.905 119.950 0.111 0.000 2.134 60 F HA -0.122 4.405 4.527 0.000 0.000 0.299 60 F C 2.205 178.110 175.800 0.176 0.000 1.097 60 F CA 1.352 59.466 58.000 0.190 0.000 1.264 60 F CB -0.083 38.994 39.000 0.128 0.000 1.001 60 F HN -0.134 nan 8.300 nan 0.000 0.479 61 E N 0.829 120.940 120.200 -0.149 0.000 2.085 61 E HA -0.219 4.131 4.350 0.000 0.000 0.194 61 E C 2.044 178.516 176.600 -0.213 0.000 0.994 61 E CA 1.915 58.173 56.400 -0.238 0.000 0.801 61 E CB -0.270 29.404 29.700 -0.042 0.000 0.743 61 E HN 0.598 nan 8.360 nan 0.000 0.453 62 E N -0.529 119.600 120.200 -0.118 0.000 2.077 62 E HA -0.193 4.157 4.350 0.000 0.000 0.193 62 E C 2.149 178.665 176.600 -0.139 0.000 0.989 62 E CA 1.247 57.589 56.400 -0.096 0.000 0.800 62 E CB -0.180 29.493 29.700 -0.045 0.000 0.746 62 E HN 0.329 nan 8.360 nan 0.000 0.452 63 M N 0.148 119.653 119.600 -0.158 0.000 2.132 63 M HA -0.149 4.331 4.480 0.000 0.000 0.263 63 M C 2.511 178.593 176.300 -0.364 0.000 1.065 63 M CA 1.257 56.404 55.300 -0.256 0.000 1.122 63 M CB -0.176 32.297 32.600 -0.211 0.000 1.365 63 M HN -0.003 nan 8.290 nan 0.000 0.411 64 R N 0.842 121.136 120.500 -0.344 0.000 2.073 64 R HA -0.147 4.193 4.340 0.000 0.000 0.234 64 R C 1.964 178.170 176.300 -0.156 0.000 1.134 64 R CA 1.622 57.588 56.100 -0.223 0.000 0.952 64 R CB -0.015 30.048 30.300 -0.395 0.000 0.850 64 R HN 0.244 nan 8.270 nan 0.000 0.433 65 K N -0.297 120.008 120.400 -0.159 0.000 2.209 65 K HA -0.089 4.231 4.320 0.000 0.000 0.204 65 K C 1.799 178.342 176.600 -0.096 0.000 1.048 65 K CA 1.316 57.542 56.287 -0.101 0.000 0.940 65 K CB -0.017 32.432 32.500 -0.086 0.000 0.729 65 K HN 0.227 nan 8.250 nan 0.000 0.451 66 A N 0.303 123.047 122.820 -0.127 0.000 2.167 66 A HA 0.145 4.465 4.320 0.000 0.000 0.214 66 A C 1.373 178.885 177.584 -0.120 0.000 1.151 66 A CA 0.831 52.798 52.037 -0.117 0.000 0.735 66 A CB -0.338 18.582 19.000 -0.132 0.000 0.802 66 A HN 0.378 nan 8.150 nan 0.000 0.467 67 G N 0.071 108.790 108.800 -0.135 0.000 2.182 67 G HA2 -0.289 3.671 3.960 0.000 0.000 0.248 67 G HA3 -0.289 3.671 3.960 0.000 0.000 0.248 67 G C 0.681 175.498 174.900 -0.139 0.000 1.042 67 G CA 0.512 45.551 45.100 -0.102 0.000 0.775 67 G HN 1.224 nan 8.290 nan 0.000 0.501 68 I N -3.700 116.692 120.570 -0.297 0.000 2.716 68 I HA 0.400 4.570 4.170 0.000 0.000 0.259 68 I C 1.364 177.329 176.117 -0.253 0.000 1.172 68 I CA -0.098 61.002 61.300 -0.334 0.000 1.478 68 I CB -0.075 37.626 38.000 -0.498 0.000 1.104 68 I HN 0.113 nan 8.210 nan 0.000 0.439 69 F N 1.551 121.517 119.950 0.026 0.000 2.389 69 F HA 0.214 4.741 4.527 0.000 0.000 0.337 69 F C 1.670 177.498 175.800 0.046 0.000 1.112 69 F CA -0.269 57.765 58.000 0.058 0.000 1.192 69 F CB 0.936 40.000 39.000 0.107 0.000 1.185 69 F HN -0.029 nan 8.300 nan 0.000 0.552 70 Q N 0.690 120.670 119.800 0.300 0.000 2.297 70 Q HA -0.074 4.266 4.340 0.000 0.000 0.203 70 Q C 1.728 177.809 176.000 0.134 0.000 0.931 70 Q CA 1.036 56.937 55.803 0.163 0.000 0.885 70 Q CB 0.252 29.067 28.738 0.128 0.000 0.991 70 Q HN 0.772 nan 8.270 nan 0.000 0.498 71 S N -1.216 114.565 115.700 0.135 0.000 2.524 71 S HA 0.435 4.905 4.470 0.000 0.000 0.215 71 S C 0.244 174.898 174.600 0.089 0.000 0.986 71 S CA -0.028 58.216 58.200 0.072 0.000 0.911 71 S CB 1.058 64.265 63.200 0.010 0.000 0.805 71 S HN 0.273 nan 8.310 nan 0.000 0.501 72 A N 1.641 124.566 122.820 0.174 0.000 2.457 72 A HA 0.699 5.019 4.320 0.000 0.000 0.283 72 A C -0.342 177.375 177.584 0.221 0.000 1.166 72 A CA -0.796 51.371 52.037 0.217 0.000 0.740 72 A CB 1.023 20.233 19.000 0.349 0.000 1.181 72 A HN 0.123 nan 8.150 nan 0.000 0.446 73 K N 0.000 120.480 120.400 0.134 0.000 2.780 73 K HA 0.000 4.320 4.320 0.000 0.000 0.191 73 K CA 0.000 56.340 56.287 0.089 0.000 0.838 73 K CB 0.000 32.538 32.500 0.063 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543