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 2egi_1_H DATA FIRST_RESID 3 DATA SEQUENCE FIYRRRVQFY ETDAQGIVHH SNYFRYFEEA RGEFLRSKXX XXXXXXXXXX DATA SEQUENCE EVVLLNAYCE YKKPLFYDDV FEVHLNLEEL SRFTFTFSYI VFKEDIAVAK DATA SEQUENCE ANTKHCMVK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.872 175.800 0.120 0.000 0.967 3 F CA 0.000 58.061 58.000 0.101 0.000 1.383 3 F CB 0.000 39.048 39.000 0.080 0.000 1.145 4 I N 2.836 123.446 120.570 0.067 0.000 2.355 4 I HA 0.288 4.458 4.170 -0.000 0.000 0.288 4 I C -1.379 174.845 176.117 0.177 0.000 0.999 4 I CA -0.670 60.635 61.300 0.007 0.000 1.163 4 I CB 0.678 38.661 38.000 -0.028 0.000 1.316 4 I HN 0.219 nan 8.210 nan 0.000 0.454 5 Y N 6.956 127.279 120.300 0.039 0.000 2.326 5 Y HA 0.498 5.048 4.550 -0.000 0.000 0.331 5 Y C -0.228 175.607 175.900 -0.109 0.000 0.962 5 Y CA -0.936 57.164 58.100 -0.001 0.000 1.167 5 Y CB 1.072 39.558 38.460 0.043 0.000 1.148 5 Y HN 0.497 nan 8.280 nan 0.000 0.463 6 R N 5.449 125.556 120.500 -0.656 0.000 2.368 6 R HA 0.656 4.996 4.340 -0.000 0.000 0.302 6 R C -0.539 175.135 176.300 -1.044 0.000 1.002 6 R CA -0.882 54.795 56.100 -0.705 0.000 0.929 6 R CB 1.293 31.360 30.300 -0.387 0.000 1.073 6 R HN 0.577 nan 8.270 nan 0.000 0.464 7 R N 1.313 121.152 120.500 -1.101 0.000 2.692 7 R HA 0.360 4.700 4.340 -0.000 0.000 0.269 7 R C -1.370 174.412 176.300 -0.864 0.000 1.030 7 R CA -0.881 54.610 56.100 -1.015 0.000 0.882 7 R CB 2.439 32.039 30.300 -1.168 0.000 1.250 7 R HN 0.579 nan 8.270 nan 0.000 0.465 8 R N 1.331 121.571 120.500 -0.433 0.000 2.670 8 R HA 0.411 4.751 4.340 -0.000 0.000 0.289 8 R C -0.776 175.498 176.300 -0.042 0.000 0.965 8 R CA -0.625 55.359 56.100 -0.195 0.000 0.899 8 R CB 1.781 31.994 30.300 -0.145 0.000 1.173 8 R HN 0.318 nan 8.270 nan 0.000 0.456 9 V N 5.147 125.095 119.914 0.057 0.000 2.485 9 V HA 0.011 4.131 4.120 -0.000 0.000 0.287 9 V C 0.330 176.467 176.094 0.072 0.000 1.022 9 V CA 0.166 62.512 62.300 0.077 0.000 1.067 9 V CB 0.980 32.838 31.823 0.058 0.000 0.967 9 V HN 0.671 nan 8.190 nan 0.000 0.479 10 Q N 2.429 122.228 119.800 -0.003 0.000 2.260 10 Q HA 0.270 4.610 4.340 -0.000 0.000 0.242 10 Q C 0.796 176.792 176.000 -0.008 0.000 0.932 10 Q CA -0.490 55.280 55.803 -0.055 0.000 0.891 10 Q CB 1.067 29.505 28.738 -0.501 0.000 1.222 10 Q HN 0.707 nan 8.270 nan 0.000 0.453 11 F N 1.957 121.922 119.950 0.025 0.000 2.095 11 F HA -0.314 4.213 4.527 -0.000 0.000 0.298 11 F C 1.955 177.690 175.800 -0.108 0.000 1.104 11 F CA 1.969 59.871 58.000 -0.163 0.000 1.232 11 F CB -0.188 38.575 39.000 -0.395 0.000 0.987 11 F HN 0.724 nan 8.300 nan 0.000 0.475 12 Y N -0.685 119.717 120.300 0.170 0.000 2.651 12 Y HA 0.001 4.551 4.550 -0.000 0.000 0.296 12 Y C 1.541 177.443 175.900 0.003 0.000 1.150 12 Y CA 0.846 58.990 58.100 0.074 0.000 1.348 12 Y CB -1.638 36.872 38.460 0.083 0.000 0.983 12 Y HN 0.198 nan 8.280 nan 0.000 0.555 13 E N 0.869 120.912 120.200 -0.262 0.000 2.489 13 E HA 0.039 4.389 4.350 -0.000 0.000 0.193 13 E C 0.658 177.201 176.600 -0.094 0.000 1.057 13 E CA 0.529 56.840 56.400 -0.147 0.000 0.866 13 E CB 0.158 29.736 29.700 -0.203 0.000 0.916 13 E HN 0.590 nan 8.360 nan 0.000 0.500 14 T N -1.587 112.881 114.554 -0.143 0.000 2.912 14 T HA 0.294 4.644 4.350 -0.000 0.000 0.280 14 T C 0.017 174.660 174.700 -0.096 0.000 0.989 14 T CA -1.021 60.999 62.100 -0.133 0.000 0.995 14 T CB 1.853 70.567 68.868 -0.257 0.000 1.077 14 T HN -0.265 nan 8.240 nan 0.000 0.531 15 D N -0.631 119.742 120.400 -0.045 0.000 2.506 15 D HA 0.558 5.198 4.640 -0.000 0.000 0.254 15 D C 1.278 177.562 176.300 -0.027 0.000 1.089 15 D CA -0.683 53.314 54.000 -0.005 0.000 1.050 15 D CB 1.418 42.263 40.800 0.075 0.000 1.221 15 D HN 0.654 nan 8.370 nan 0.000 0.589 16 A N -0.076 122.743 122.820 -0.001 0.000 2.067 16 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 16 A C 1.593 179.182 177.584 0.009 0.000 1.158 16 A CA 1.297 53.334 52.037 0.001 0.000 0.661 16 A CB -0.661 18.345 19.000 0.011 0.000 0.801 16 A HN 0.571 nan 8.150 nan 0.000 0.452 17 Q N -1.294 118.517 119.800 0.019 0.000 2.415 17 Q HA 0.339 4.679 4.340 -0.000 0.000 0.206 17 Q C 0.896 176.923 176.000 0.046 0.000 0.946 17 Q CA 0.518 56.338 55.803 0.028 0.000 0.951 17 Q CB -0.484 28.270 28.738 0.026 0.000 1.026 17 Q HN 0.852 nan 8.270 nan 0.000 0.510 18 G N 1.731 110.548 108.800 0.029 0.000 2.160 18 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.251 18 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.251 18 G C 0.011 175.005 174.900 0.157 0.000 1.008 18 G CA 0.653 45.786 45.100 0.055 0.000 0.724 18 G HN 0.727 nan 8.290 nan 0.000 0.514 19 I N -3.546 117.080 120.570 0.092 0.000 3.074 19 I HA 0.795 4.965 4.170 -0.000 0.000 0.310 19 I C 0.273 176.398 176.117 0.013 0.000 1.153 19 I CA -1.716 59.628 61.300 0.074 0.000 0.993 19 I CB 1.914 39.930 38.000 0.027 0.000 1.237 19 I HN -0.103 nan 8.210 nan 0.000 0.443 20 V N 2.955 122.864 119.914 -0.008 0.000 2.540 20 V HA -0.025 4.095 4.120 -0.000 0.000 0.297 20 V C 0.362 176.496 176.094 0.065 0.000 1.024 20 V CA 0.326 62.623 62.300 -0.004 0.000 1.105 20 V CB -0.425 31.347 31.823 -0.085 0.000 0.938 20 V HN 0.764 nan 8.190 nan 0.000 0.482 21 H N 5.321 124.356 119.070 -0.057 0.000 2.897 21 H HA 0.023 4.579 4.556 -0.000 0.000 0.347 21 H C 1.724 177.024 175.328 -0.047 0.000 1.068 21 H CA 0.427 56.425 56.048 -0.083 0.000 1.426 21 H CB 0.552 30.224 29.762 -0.151 0.000 1.410 21 H HN 0.816 nan 8.280 nan 0.000 0.597 22 H N 2.039 120.770 119.070 -0.565 0.000 2.457 22 H HA -0.150 4.406 4.556 -0.000 0.000 0.297 22 H C 1.707 177.085 175.328 0.084 0.000 1.092 22 H CA 1.330 57.138 56.048 -0.401 0.000 1.309 22 H CB -0.389 28.836 29.762 -0.896 0.000 1.382 22 H HN 0.557 nan 8.280 nan 0.000 0.535 23 S N 0.832 116.347 115.700 -0.307 0.000 2.447 23 S HA -0.113 4.357 4.470 -0.000 0.000 0.233 23 S C 1.668 176.349 174.600 0.135 0.000 1.006 23 S CA 0.689 58.961 58.200 0.120 0.000 0.957 23 S CB -0.161 63.088 63.200 0.082 0.000 0.773 23 S HN 0.350 nan 8.310 nan 0.000 0.507 24 N N 0.984 119.665 118.700 -0.032 0.000 2.331 24 N HA 0.016 4.756 4.740 -0.000 0.000 0.180 24 N C 1.229 176.290 175.510 -0.749 0.000 1.019 24 N CA 1.093 53.925 53.050 -0.364 0.000 0.881 24 N CB -0.612 37.594 38.487 -0.469 0.000 0.972 24 N HN 0.578 nan 8.380 nan 0.000 0.435 25 Y N 0.098 119.993 120.300 -0.674 0.000 2.207 25 Y HA -0.178 4.372 4.550 -0.000 0.000 0.287 25 Y C 1.814 176.856 175.900 -1.430 0.000 1.156 25 Y CA 1.036 58.529 58.100 -1.012 0.000 1.182 25 Y CB -0.449 37.546 38.460 -0.776 0.000 0.979 25 Y HN -0.019 nan 8.280 nan 0.000 0.521 26 F N -0.527 119.170 119.950 -0.422 0.000 2.293 26 F HA -0.138 4.389 4.527 -0.000 0.000 0.300 26 F C 2.171 177.855 175.800 -0.194 0.000 1.086 26 F CA 1.124 59.015 58.000 -0.183 0.000 1.375 26 F CB -0.419 38.603 39.000 0.037 0.000 1.045 26 F HN -0.090 nan 8.300 nan 0.000 0.516 27 R N -1.222 119.187 120.500 -0.152 0.000 2.090 27 R HA -0.121 4.219 4.340 -0.000 0.000 0.228 27 R C 1.930 178.199 176.300 -0.052 0.000 1.110 27 R CA 1.117 57.161 56.100 -0.094 0.000 0.973 27 R CB -0.523 29.690 30.300 -0.145 0.000 0.869 27 R HN 0.249 nan 8.270 nan 0.000 0.440 28 Y N -0.238 119.927 120.300 -0.225 0.000 2.200 28 Y HA -0.116 4.434 4.550 -0.000 0.000 0.290 28 Y C 1.988 177.844 175.900 -0.075 0.000 1.137 28 Y CA 0.479 58.510 58.100 -0.115 0.000 1.163 28 Y CB -0.638 37.721 38.460 -0.167 0.000 0.988 28 Y HN -0.077 nan 8.280 nan 0.000 0.518 29 F N 0.297 120.245 119.950 -0.004 0.000 2.216 29 F HA -0.139 4.388 4.527 -0.000 0.000 0.300 29 F C 2.392 178.142 175.800 -0.083 0.000 1.085 29 F CA 1.080 58.902 58.000 -0.296 0.000 1.326 29 F CB -1.053 37.465 39.000 -0.803 0.000 1.027 29 F HN 0.185 nan 8.300 nan 0.000 0.497 30 E N 0.574 120.873 120.200 0.165 0.000 2.107 30 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 30 E C 1.881 178.509 176.600 0.046 0.000 0.982 30 E CA 1.184 57.673 56.400 0.149 0.000 0.809 30 E CB -0.013 29.776 29.700 0.149 0.000 0.756 30 E HN 0.492 nan 8.360 nan 0.000 0.459 31 E N 0.407 120.598 120.200 -0.014 0.000 2.047 31 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 31 E C 2.122 178.399 176.600 -0.538 0.000 0.987 31 E CA 0.856 57.142 56.400 -0.191 0.000 0.799 31 E CB -0.146 29.496 29.700 -0.097 0.000 0.752 31 E HN 0.323 nan 8.360 nan 0.000 0.449 32 A N 1.787 124.251 122.820 -0.594 0.000 1.883 32 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 32 A C 2.152 179.639 177.584 -0.163 0.000 1.186 32 A CA 1.711 53.438 52.037 -0.516 0.000 0.624 32 A CB -0.542 18.462 19.000 0.006 0.000 0.822 32 A HN 0.072 nan 8.150 nan 0.000 0.444 33 R N -0.774 119.694 120.500 -0.054 0.000 2.091 33 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 33 R C 2.271 178.579 176.300 0.014 0.000 1.136 33 R CA 1.598 57.649 56.100 -0.081 0.000 0.959 33 R CB -0.668 29.640 30.300 0.013 0.000 0.856 33 R HN 0.507 nan 8.270 nan 0.000 0.437 34 G N 0.388 109.181 108.800 -0.012 0.000 2.421 34 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 34 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 34 G C 1.126 176.023 174.900 -0.005 0.000 1.171 34 G CA 0.536 45.639 45.100 0.005 0.000 0.775 34 G HN 0.277 nan 8.290 nan 0.000 0.543 35 E N 0.034 120.204 120.200 -0.051 0.000 2.268 35 E HA -0.041 4.309 4.350 -0.000 0.000 0.195 35 E C 1.925 178.557 176.600 0.054 0.000 0.995 35 E CA 0.152 56.552 56.400 -0.000 0.000 0.836 35 E CB -0.307 29.397 29.700 0.006 0.000 0.763 35 E HN 0.504 nan 8.360 nan 0.000 0.491 36 F N 1.384 121.296 119.950 -0.063 0.000 2.084 36 F HA -0.129 4.398 4.527 -0.000 0.000 0.296 36 F C 1.995 177.785 175.800 -0.015 0.000 1.111 36 F CA 1.156 59.135 58.000 -0.034 0.000 1.224 36 F CB -0.403 38.530 39.000 -0.111 0.000 0.991 36 F HN -0.094 nan 8.300 nan 0.000 0.471 37 L N 0.472 121.575 121.223 -0.200 0.000 2.012 37 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 37 L C 3.076 179.811 176.870 -0.224 0.000 1.073 37 L CA 1.874 56.551 54.840 -0.272 0.000 0.748 37 L CB -1.461 40.574 42.059 -0.040 0.000 0.891 37 L HN 0.223 nan 8.230 nan 0.000 0.431 38 R N 0.408 120.838 120.500 -0.116 0.000 2.103 38 R HA -0.196 4.144 4.340 -0.000 0.000 0.242 38 R C 2.457 178.691 176.300 -0.111 0.000 1.142 38 R CA 2.098 58.150 56.100 -0.080 0.000 0.960 38 R CB -1.992 28.289 30.300 -0.031 0.000 0.858 38 R HN 0.601 nan 8.270 nan 0.000 0.439 39 S N 0.412 116.029 115.700 -0.140 0.000 2.374 39 S HA 0.077 4.547 4.470 -0.000 0.000 0.227 39 S C 1.724 176.218 174.600 -0.178 0.000 1.037 39 S CA 2.150 60.271 58.200 -0.132 0.000 1.024 39 S CB -0.532 62.596 63.200 -0.120 0.000 0.861 39 S HN 1.050 nan 8.310 nan 0.000 0.456 54 V N 2.212 122.220 119.914 0.157 0.000 2.498 54 V HA 0.622 4.742 4.120 -0.000 0.000 0.279 54 V C 0.364 176.569 176.094 0.186 0.000 1.048 54 V CA -0.621 61.810 62.300 0.219 0.000 0.967 54 V CB 1.414 33.419 31.823 0.303 0.000 0.988 54 V HN 0.772 nan 8.190 nan 0.000 0.473 55 V N 6.028 126.034 119.914 0.154 0.000 2.495 55 V HA 0.394 4.514 4.120 -0.000 0.000 0.298 55 V C -0.237 175.881 176.094 0.039 0.000 1.031 55 V CA -0.738 61.616 62.300 0.089 0.000 0.871 55 V CB 1.733 33.583 31.823 0.045 0.000 0.988 55 V HN 0.672 nan 8.190 nan 0.000 0.432 56 L N 5.066 126.286 121.223 -0.005 0.000 2.331 56 L HA 0.394 4.734 4.340 -0.000 0.000 0.278 56 L C 0.545 177.324 176.870 -0.151 0.000 1.106 56 L CA 0.608 55.340 54.840 -0.179 0.000 0.824 56 L CB 0.704 42.690 42.059 -0.122 0.000 1.142 56 L HN 0.613 nan 8.230 nan 0.000 0.443 57 L N 3.519 124.619 121.223 -0.206 0.000 2.200 57 L HA 0.259 4.599 4.340 -0.000 0.000 0.200 57 L C -0.002 176.808 176.870 -0.101 0.000 1.072 57 L CA 0.333 55.098 54.840 -0.126 0.000 0.787 57 L CB -0.129 41.856 42.059 -0.123 0.000 0.957 57 L HN 0.907 nan 8.230 nan 0.000 0.459 58 N N -1.124 117.507 118.700 -0.114 0.000 2.859 58 N HA 0.623 5.363 4.740 -0.000 0.000 0.250 58 N C -1.231 174.276 175.510 -0.006 0.000 1.341 58 N CA -0.411 52.608 53.050 -0.051 0.000 0.881 58 N CB 1.694 40.168 38.487 -0.022 0.000 1.516 58 N HN -0.024 nan 8.380 nan 0.000 0.503 59 A N -0.130 122.728 122.820 0.063 0.000 2.549 59 A HA 0.750 5.070 4.320 -0.000 0.000 0.297 59 A C -2.162 175.633 177.584 0.351 0.000 1.061 59 A CA -0.681 51.487 52.037 0.218 0.000 0.690 59 A CB 1.205 20.317 19.000 0.187 0.000 1.287 59 A HN 0.914 nan 8.150 nan 0.000 0.402 60 Y N 0.091 120.583 120.300 0.321 0.000 2.544 60 Y HA 0.626 5.176 4.550 -0.000 0.000 0.342 60 Y C -1.076 174.940 175.900 0.193 0.000 1.062 60 Y CA -0.919 57.333 58.100 0.253 0.000 1.023 60 Y CB 1.849 40.372 38.460 0.105 0.000 1.308 60 Y HN 1.255 nan 8.280 nan 0.000 0.457 61 C N 5.393 124.258 119.300 -0.725 0.000 2.782 61 C HA 0.544 5.004 4.460 -0.000 0.000 0.328 61 C C -1.471 172.806 174.990 -1.188 0.000 1.145 61 C CA -0.345 58.171 59.018 -0.836 0.000 1.358 61 C CB 1.211 28.474 27.740 -0.795 0.000 1.841 61 C HN 0.989 nan 8.230 nan 0.000 0.477 62 E N 3.466 123.125 120.200 -0.903 0.000 2.158 62 E HA 0.505 4.855 4.350 -0.000 0.000 0.271 62 E C -1.746 174.454 176.600 -0.667 0.000 0.911 62 E CA -0.382 55.667 56.400 -0.584 0.000 0.767 62 E CB 0.956 30.548 29.700 -0.180 0.000 1.120 62 E HN 0.707 nan 8.360 nan 0.000 0.405 63 Y N 3.732 123.851 120.300 -0.301 0.000 2.369 63 Y HA 0.274 4.824 4.550 -0.000 0.000 0.337 63 Y C 0.888 176.660 175.900 -0.213 0.000 0.961 63 Y CA -0.560 57.342 58.100 -0.330 0.000 1.186 63 Y CB 1.425 39.641 38.460 -0.406 0.000 1.139 63 Y HN 0.459 nan 8.280 nan 0.000 0.494 64 K N 1.502 121.853 120.400 -0.082 0.000 2.214 64 K HA 0.186 4.506 4.320 -0.000 0.000 0.201 64 K C -0.002 176.568 176.600 -0.049 0.000 1.049 64 K CA 0.522 56.773 56.287 -0.059 0.000 0.978 64 K CB 0.422 32.879 32.500 -0.072 0.000 0.842 64 K HN 0.259 nan 8.250 nan 0.000 0.474 65 K N 1.118 121.477 120.400 -0.067 0.000 2.422 65 K HA 0.363 4.683 4.320 -0.000 0.000 0.251 65 K C -2.765 173.762 176.600 -0.122 0.000 0.933 65 K CA -2.324 53.918 56.287 -0.075 0.000 0.798 65 K CB 1.880 34.343 32.500 -0.063 0.000 1.238 65 K HN -0.074 nan 8.250 nan 0.000 0.428 66 P HA 0.342 nan 4.420 nan 0.000 0.276 66 P C -0.548 176.401 177.300 -0.585 0.000 1.244 66 P CA -0.524 62.394 63.100 -0.304 0.000 0.801 66 P CB 1.009 32.533 31.700 -0.293 0.000 1.006 67 L N 1.517 122.456 121.223 -0.473 0.000 2.317 67 L HA 0.459 4.799 4.340 -0.000 0.000 0.281 67 L C 0.074 176.627 176.870 -0.529 0.000 1.024 67 L CA -0.774 53.757 54.840 -0.514 0.000 0.810 67 L CB 0.749 42.590 42.059 -0.363 0.000 1.240 67 L HN 0.275 nan 8.230 nan 0.000 0.427 68 F N 0.348 120.293 119.950 -0.009 0.000 2.518 68 F HA 0.314 4.841 4.527 -0.000 0.000 0.338 68 F C 0.171 175.992 175.800 0.035 0.000 1.065 68 F CA -1.029 56.980 58.000 0.014 0.000 1.012 68 F CB 0.461 39.477 39.000 0.026 0.000 1.297 68 F HN 0.258 nan 8.300 nan 0.000 0.489 69 Y N 2.782 123.175 120.300 0.154 0.000 2.895 69 Y HA -0.046 4.504 4.550 -0.000 0.000 0.334 69 Y C 1.109 177.079 175.900 0.116 0.000 1.261 69 Y CA 0.068 58.211 58.100 0.070 0.000 1.560 69 Y CB 0.159 38.666 38.460 0.077 0.000 1.253 69 Y HN 0.807 nan 8.280 nan 0.000 0.582 70 D N 2.894 123.102 120.400 -0.320 0.000 2.702 70 D HA -0.295 4.345 4.640 -0.000 0.000 0.233 70 D C -1.078 175.118 176.300 -0.173 0.000 1.164 70 D CA 1.162 54.940 54.000 -0.370 0.000 0.638 70 D CB -1.589 38.776 40.800 -0.725 0.000 1.041 70 D HN 0.559 nan 8.370 nan 0.000 0.422 71 D N -0.697 119.683 120.400 -0.034 0.000 2.302 71 D HA 0.350 4.990 4.640 -0.000 0.000 0.248 71 D C 0.362 176.692 176.300 0.050 0.000 1.094 71 D CA -0.452 53.566 54.000 0.030 0.000 0.897 71 D CB 1.701 42.540 40.800 0.064 0.000 1.200 71 D HN 0.042 nan 8.370 nan 0.000 0.429 72 V N 3.686 123.610 119.914 0.018 0.000 2.509 72 V HA 0.460 4.580 4.120 -0.000 0.000 0.284 72 V C -0.004 176.119 176.094 0.048 0.000 1.047 72 V CA -0.346 61.927 62.300 -0.044 0.000 0.952 72 V CB 0.312 32.082 31.823 -0.087 0.000 0.988 72 V HN 0.422 nan 8.190 nan 0.000 0.469 73 F N 1.711 121.557 119.950 -0.174 0.000 2.664 73 F HA 0.839 5.366 4.527 -0.000 0.000 0.317 73 F C -0.651 175.060 175.800 -0.149 0.000 1.108 73 F CA -1.133 56.780 58.000 -0.145 0.000 0.957 73 F CB 1.789 40.680 39.000 -0.181 0.000 1.365 73 F HN 0.374 nan 8.300 nan 0.000 0.475 74 E N 0.961 121.207 120.200 0.077 0.000 2.238 74 E HA 0.621 4.971 4.350 -0.000 0.000 0.267 74 E C -1.755 174.954 176.600 0.181 0.000 0.887 74 E CA -1.160 55.236 56.400 -0.007 0.000 0.769 74 E CB 2.864 32.578 29.700 0.023 0.000 1.187 74 E HN 0.578 nan 8.360 nan 0.000 0.416 75 V N 3.779 123.816 119.914 0.204 0.000 2.334 75 V HA 0.192 4.312 4.120 -0.000 0.000 0.281 75 V C -0.708 175.594 176.094 0.346 0.000 1.016 75 V CA -0.522 61.983 62.300 0.342 0.000 0.832 75 V CB 0.981 33.103 31.823 0.498 0.000 0.999 75 V HN 0.680 nan 8.190 nan 0.000 0.439 76 H N 5.290 124.455 119.070 0.159 0.000 2.705 76 H HA 0.423 4.978 4.556 -0.000 0.000 0.291 76 H C -0.220 175.101 175.328 -0.013 0.000 1.085 76 H CA -0.469 55.545 56.048 -0.056 0.000 1.357 76 H CB 1.400 31.163 29.762 0.003 0.000 1.419 76 H HN 0.471 nan 8.280 nan 0.000 0.462 77 L N 3.883 125.131 121.223 0.042 0.000 2.309 77 L HA 0.365 4.705 4.340 -0.000 0.000 0.282 77 L C -0.719 176.175 176.870 0.040 0.000 1.036 77 L CA -0.567 54.253 54.840 -0.033 0.000 0.806 77 L CB 1.065 43.048 42.059 -0.127 0.000 1.220 77 L HN 0.615 nan 8.230 nan 0.000 0.429 78 N N 2.898 121.575 118.700 -0.039 0.000 2.324 78 N HA 0.366 5.106 4.740 -0.000 0.000 0.285 78 N C -1.696 173.849 175.510 0.058 0.000 1.076 78 N CA -0.639 52.455 53.050 0.074 0.000 0.864 78 N CB 1.697 40.265 38.487 0.134 0.000 1.632 78 N HN 0.512 nan 8.380 nan 0.000 0.478 79 L N 2.710 123.961 121.223 0.047 0.000 2.313 79 L HA 0.514 4.854 4.340 -0.000 0.000 0.282 79 L C 1.067 177.918 176.870 -0.032 0.000 1.092 79 L CA 0.796 55.628 54.840 -0.013 0.000 0.831 79 L CB 0.603 42.647 42.059 -0.025 0.000 1.159 79 L HN 0.893 nan 8.230 nan 0.000 0.442 80 E N 3.030 123.193 120.200 -0.063 0.000 2.206 80 E HA 0.419 4.769 4.350 -0.000 0.000 0.195 80 E C 0.663 177.238 176.600 -0.042 0.000 0.935 80 E CA 0.821 57.196 56.400 -0.040 0.000 0.875 80 E CB -0.320 29.356 29.700 -0.039 0.000 0.841 80 E HN 0.751 nan 8.360 nan 0.000 0.477 81 E N -0.785 119.380 120.200 -0.057 0.000 2.336 81 E HA 0.819 5.169 4.350 -0.000 0.000 0.267 81 E C -1.081 175.503 176.600 -0.028 0.000 0.906 81 E CA -0.395 55.982 56.400 -0.038 0.000 0.781 81 E CB 1.834 31.512 29.700 -0.037 0.000 1.261 81 E HN 0.687 nan 8.360 nan 0.000 0.436 82 L N 0.851 122.071 121.223 -0.006 0.000 2.549 82 L HA 0.761 5.101 4.340 -0.000 0.000 0.259 82 L C -0.590 176.294 176.870 0.023 0.000 0.934 82 L CA 0.106 54.960 54.840 0.022 0.000 0.865 82 L CB 2.135 44.199 42.059 0.009 0.000 1.352 82 L HN 1.122 nan 8.230 nan 0.000 0.410 83 S N 2.039 117.765 115.700 0.044 0.000 2.688 83 S HA 0.759 5.229 4.470 -0.000 0.000 0.275 83 S C 0.660 175.289 174.600 0.049 0.000 1.175 83 S CA -0.158 58.062 58.200 0.033 0.000 0.818 83 S CB 1.513 64.725 63.200 0.021 0.000 1.157 83 S HN 0.911 nan 8.310 nan 0.000 0.482 84 R N -0.549 119.973 120.500 0.036 0.000 2.189 84 R HA 0.286 4.626 4.340 -0.000 0.000 0.223 84 R C 1.969 178.302 176.300 0.055 0.000 1.092 84 R CA 2.132 58.256 56.100 0.040 0.000 0.989 84 R CB -1.922 nan 30.300 nan 0.000 0.876 84 R HN 1.531 nan 8.270 nan 0.000 0.457 85 F N -1.153 118.829 119.950 0.053 0.000 2.746 85 F HA 0.657 5.184 4.527 -0.000 0.000 0.313 85 F C 1.147 176.982 175.800 0.059 0.000 1.095 85 F CA 0.727 58.759 58.000 0.054 0.000 1.224 85 F CB 0.048 39.065 39.000 0.027 0.000 1.060 85 F HN 0.729 nan 8.300 nan 0.000 0.584 86 T N 0.252 114.844 114.554 0.064 0.000 3.047 86 T HA 0.554 4.904 4.350 -0.000 0.000 0.340 86 T C -0.953 173.774 174.700 0.045 0.000 1.421 86 T CA -0.421 61.677 62.100 -0.004 0.000 1.090 86 T CB 0.644 69.463 68.868 -0.082 0.000 1.292 86 T HN 1.052 nan 8.240 nan 0.000 0.480 87 F N 0.205 120.124 119.950 -0.050 0.000 2.556 87 F HA 0.907 5.434 4.527 -0.000 0.000 0.327 87 F C -0.099 175.591 175.800 -0.183 0.000 1.059 87 F CA -1.375 56.525 58.000 -0.168 0.000 0.953 87 F CB 1.526 40.356 39.000 -0.284 0.000 1.227 87 F HN 0.404 nan 8.300 nan 0.000 0.478 88 T N 2.294 116.755 114.554 -0.154 0.000 2.881 88 T HA 0.577 4.927 4.350 -0.000 0.000 0.290 88 T C -1.404 173.150 174.700 -0.243 0.000 1.000 88 T CA -0.351 61.660 62.100 -0.148 0.000 0.978 88 T CB 0.913 69.737 68.868 -0.073 0.000 0.997 88 T HN 0.384 nan 8.240 nan 0.000 0.443 89 F N 1.783 121.721 119.950 -0.021 0.000 2.450 89 F HA 0.716 5.243 4.527 -0.000 0.000 0.332 89 F C 0.960 176.481 175.800 -0.466 0.000 1.093 89 F CA -0.732 57.092 58.000 -0.292 0.000 1.003 89 F CB 1.253 39.980 39.000 -0.454 0.000 1.151 89 F HN 0.693 nan 8.300 nan 0.000 0.474 90 S N 1.672 117.202 115.700 -0.283 0.000 2.593 90 S HA 0.803 5.273 4.470 -0.000 0.000 0.297 90 S C -1.482 172.830 174.600 -0.479 0.000 1.112 90 S CA -0.440 57.603 58.200 -0.262 0.000 1.043 90 S CB 0.613 63.763 63.200 -0.083 0.000 1.054 90 S HN 0.495 nan 8.310 nan 0.000 0.516 91 Y N 0.327 120.553 120.300 -0.124 0.000 2.457 91 Y HA 0.665 5.215 4.550 -0.000 0.000 0.343 91 Y C -0.436 175.371 175.900 -0.156 0.000 0.994 91 Y CA -0.786 57.194 58.100 -0.200 0.000 1.031 91 Y CB 1.755 39.844 38.460 -0.618 0.000 1.246 91 Y HN 0.536 nan 8.280 nan 0.000 0.449 92 I N 3.316 123.942 120.570 0.093 0.000 2.534 92 I HA 0.446 4.616 4.170 -0.000 0.000 0.288 92 I C -1.255 174.773 176.117 -0.149 0.000 1.077 92 I CA -1.058 60.182 61.300 -0.100 0.000 1.051 92 I CB 2.042 39.970 38.000 -0.119 0.000 1.234 92 I HN 0.243 nan 8.210 nan 0.000 0.425 93 V N 6.305 126.081 119.914 -0.230 0.000 2.398 93 V HA 0.433 4.553 4.120 -0.000 0.000 0.286 93 V C -0.627 175.256 176.094 -0.351 0.000 1.026 93 V CA -0.379 61.861 62.300 -0.101 0.000 0.868 93 V CB 1.282 33.142 31.823 0.062 0.000 0.982 93 V HN 0.366 nan 8.190 nan 0.000 0.443 94 F N 3.539 123.460 119.950 -0.049 0.000 2.458 94 F HA 0.554 5.080 4.527 -0.000 0.000 0.336 94 F C 0.275 176.078 175.800 0.005 0.000 1.114 94 F CA -0.668 57.286 58.000 -0.075 0.000 0.987 94 F CB 1.821 40.702 39.000 -0.199 0.000 1.130 94 F HN 0.285 nan 8.300 nan 0.000 0.458 95 K N 3.253 123.762 120.400 0.182 0.000 2.521 95 K HA 0.570 4.890 4.320 -0.000 0.000 0.248 95 K C 0.297 176.966 176.600 0.116 0.000 0.978 95 K CA 0.753 57.113 56.287 0.121 0.000 0.947 95 K CB 0.654 33.182 32.500 0.047 0.000 1.165 95 K HN 0.917 nan 8.250 nan 0.000 0.445 96 E N 1.056 121.313 120.200 0.094 0.000 2.973 96 E HA -0.336 4.014 4.350 -0.000 0.000 0.318 96 E C 0.379 177.022 176.600 0.072 0.000 1.406 96 E CA 1.402 57.840 56.400 0.064 0.000 1.522 96 E CB -2.048 nan 29.700 nan 0.000 1.856 96 E HN 0.789 nan 8.360 nan 0.000 0.541 97 D N -0.392 120.052 120.400 0.074 0.000 2.368 97 D HA 0.632 5.272 4.640 -0.000 0.000 0.218 97 D C 0.890 177.293 176.300 0.172 0.000 1.112 97 D CA 1.462 55.506 54.000 0.073 0.000 0.834 97 D CB -0.446 40.376 40.800 0.037 0.000 0.953 97 D HN 1.992 nan 8.370 nan 0.000 0.505 98 I N -0.012 120.683 120.570 0.208 0.000 2.406 98 I HA 0.847 5.017 4.170 -0.000 0.000 0.290 98 I C 0.523 176.735 176.117 0.159 0.000 0.999 98 I CA -1.317 60.091 61.300 0.180 0.000 1.124 98 I CB 0.929 38.981 38.000 0.087 0.000 1.289 98 I HN 0.505 nan 8.210 nan 0.000 0.441 99 A N 4.267 127.094 122.820 0.011 0.000 2.376 99 A HA 0.538 4.858 4.320 -0.000 0.000 0.298 99 A C 1.143 178.584 177.584 -0.238 0.000 1.271 99 A CA 0.393 52.170 52.037 -0.434 0.000 0.926 99 A CB 0.004 18.689 19.000 -0.526 0.000 1.141 99 A HN 2.272 nan 8.150 nan 0.000 0.539 100 V N -0.061 119.725 119.914 -0.214 0.000 3.506 100 V HA 0.586 4.706 4.120 -0.000 0.000 0.263 100 V C 0.652 176.655 176.094 -0.153 0.000 1.203 100 V CA 0.820 63.038 62.300 -0.136 0.000 1.133 100 V CB -0.958 30.805 31.823 -0.100 0.000 0.802 100 V HN 1.492 nan 8.190 nan 0.000 0.459 101 A N -0.562 122.140 122.820 -0.196 0.000 2.540 101 A HA 0.853 5.173 4.320 -0.000 0.000 0.297 101 A C -0.561 176.897 177.584 -0.210 0.000 1.056 101 A CA -0.034 51.865 52.037 -0.230 0.000 0.700 101 A CB 1.290 20.169 19.000 -0.203 0.000 1.280 101 A HN 0.776 nan 8.150 nan 0.000 0.398 102 K N 0.140 120.402 120.400 -0.229 0.000 2.316 102 K HA 1.022 5.342 4.320 -0.000 0.000 0.251 102 K C -0.263 176.251 176.600 -0.144 0.000 0.934 102 K CA -0.081 56.121 56.287 -0.142 0.000 0.802 102 K CB 1.679 34.135 32.500 -0.073 0.000 1.171 102 K HN 2.650 nan 8.250 nan 0.000 0.426 103 A N 1.219 123.988 122.820 -0.084 0.000 2.540 103 A HA 0.839 5.159 4.320 -0.000 0.000 0.291 103 A C -1.661 175.990 177.584 0.112 0.000 1.083 103 A CA -0.102 51.908 52.037 -0.044 0.000 0.650 103 A CB 1.208 19.947 19.000 -0.436 0.000 1.292 103 A HN 1.531 nan 8.150 nan 0.000 0.435 104 N N -0.730 118.111 118.700 0.235 0.000 2.859 104 N HA 0.640 5.380 4.740 -0.000 0.000 0.250 104 N C -1.429 174.286 175.510 0.342 0.000 1.341 104 N CA 0.379 53.580 53.050 0.251 0.000 0.881 104 N CB 1.938 40.489 38.487 0.107 0.000 1.516 104 N HN 1.463 nan 8.380 nan 0.000 0.503 105 T N -1.962 112.805 114.554 0.356 0.000 2.923 105 T HA 0.492 4.842 4.350 -0.000 0.000 0.311 105 T C -1.097 173.713 174.700 0.183 0.000 1.183 105 T CA -0.869 61.414 62.100 0.304 0.000 1.020 105 T CB 2.444 71.621 68.868 0.516 0.000 1.165 105 T HN 0.692 nan 8.240 nan 0.000 0.482 106 K N 1.552 121.918 120.400 -0.057 0.000 2.259 106 K HA 0.537 4.857 4.320 -0.000 0.000 0.252 106 K C -1.009 175.354 176.600 -0.395 0.000 0.936 106 K CA -0.749 55.464 56.287 -0.124 0.000 0.810 106 K CB 1.180 33.609 32.500 -0.118 0.000 1.143 106 K HN 0.878 nan 8.250 nan 0.000 0.427 107 H N 0.313 119.071 119.070 -0.519 0.000 2.949 107 H HA 0.486 5.042 4.556 -0.000 0.000 0.356 107 H C -0.432 174.508 175.328 -0.645 0.000 1.212 107 H CA -0.984 54.702 56.048 -0.603 0.000 1.136 107 H CB 1.937 31.209 29.762 -0.817 0.000 1.869 107 H HN 0.877 nan 8.280 nan 0.000 0.556 108 C N 0.179 119.366 119.300 -0.188 0.000 3.311 108 C HA 0.823 5.283 4.460 -0.000 0.000 0.366 108 C C -1.109 173.945 174.990 0.106 0.000 1.694 108 C CA -0.858 58.138 59.018 -0.037 0.000 1.244 108 C CB 1.270 28.997 27.740 -0.023 0.000 2.038 108 C HN 0.768 nan 8.230 nan 0.000 0.436 109 M N 1.284 120.959 119.600 0.125 0.000 2.378 109 M HA 0.744 5.224 4.480 -0.000 0.000 0.289 109 M C -0.938 175.415 176.300 0.088 0.000 1.136 109 M CA -0.262 55.120 55.300 0.137 0.000 0.917 109 M CB 1.941 34.647 32.600 0.176 0.000 1.669 109 M HN 1.127 nan 8.290 nan 0.000 0.461 110 V N 0.659 120.619 119.914 0.076 0.000 2.668 110 V HA 0.945 5.065 4.120 -0.000 0.000 0.304 110 V C -0.727 175.398 176.094 0.051 0.000 1.071 110 V CA -0.578 61.755 62.300 0.055 0.000 0.894 110 V CB 1.613 33.462 31.823 0.043 0.000 1.008 110 V HN 0.850 nan 8.190 nan 0.000 0.425 111 K N 0.000 120.426 120.400 0.043 0.000 2.780 111 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 111 K CA 0.000 56.309 56.287 0.037 0.000 0.838 111 K CB 0.000 32.522 32.500 0.036 0.000 1.064 111 K HN 0.000 nan 8.250 nan 0.000 0.543