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 1ete_1_D DATA FIRST_RESID 3 DATA SEQUENCE DcSFQHSPIS SDFAVKIREL SDYLLQDYPV TVASNLQDDE LcGGLWRLVL DATA SEQUENCE AQRWMERLKT VAGSKMQGLL ERVNTEIHFV TKcAFQPPPS cLRFVQTNIS DATA SEQUENCE RLLQETSEQL VALKPWITRQ NFSRcLELQc 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 0.000 176.203 176.300 -0.161 0.000 2.045 3 D CA 0.000 53.935 54.000 -0.109 0.000 0.868 3 D CB 0.000 40.740 40.800 -0.100 0.000 0.688 4 c N 1.993 120.484 118.600 -0.182 0.000 2.919 4 c HA 0.804 5.374 4.570 0.000 0.000 0.337 4 c C -1.044 172.843 174.090 -0.339 0.000 1.039 4 c CA 0.456 56.616 56.329 -0.282 0.000 1.373 4 c CB -0.909 41.451 42.510 -0.250 0.000 1.843 4 c HN 0.788 nan 8.230 nan 0.000 0.493 5 S N 3.406 118.795 115.700 -0.518 0.000 2.627 5 S HA 0.898 5.368 4.470 0.000 0.000 0.283 5 S C -1.243 172.883 174.600 -0.790 0.000 1.127 5 S CA -0.544 57.363 58.200 -0.488 0.000 0.863 5 S CB 1.455 64.518 63.200 -0.229 0.000 1.121 5 S HN 0.529 nan 8.310 nan 0.000 0.479 6 F N 1.400 121.338 119.950 -0.020 0.000 2.496 6 F HA 0.481 5.008 4.527 0.000 0.000 0.341 6 F C 1.350 177.059 175.800 -0.151 0.000 1.134 6 F CA -0.760 57.121 58.000 -0.198 0.000 0.968 6 F CB 1.909 40.777 39.000 -0.220 0.000 1.205 6 F HN 0.489 nan 8.300 nan 0.000 0.436 7 Q N 1.587 121.361 119.800 -0.042 0.000 2.297 7 Q HA -0.083 4.257 4.340 0.000 0.000 0.204 7 Q C 0.475 176.532 176.000 0.096 0.000 0.962 7 Q CA 0.898 56.714 55.803 0.023 0.000 0.879 7 Q CB -0.164 28.588 28.738 0.023 0.000 0.947 7 Q HN 0.766 nan 8.270 nan 0.000 0.462 8 H N -2.761 116.385 119.070 0.127 0.000 2.492 8 H HA 0.442 4.998 4.556 0.000 0.000 0.345 8 H C -0.799 174.555 175.328 0.042 0.000 1.136 8 H CA -0.551 55.544 56.048 0.079 0.000 1.202 8 H CB 1.448 31.257 29.762 0.077 0.000 1.524 8 H HN -0.214 nan 8.280 nan 0.000 0.506 9 S N 3.909 119.731 115.700 0.203 0.000 2.700 9 S HA 0.090 4.560 4.470 0.000 0.000 0.321 9 S C -1.484 173.142 174.600 0.045 0.000 1.161 9 S CA -1.370 56.862 58.200 0.053 0.000 1.078 9 S CB 0.129 63.330 63.200 0.002 0.000 1.302 9 S HN 0.635 nan 8.310 nan 0.000 0.540 10 P HA -0.000 nan 4.420 nan 0.000 0.220 10 P C 0.277 177.478 177.300 -0.164 0.000 1.148 10 P CA 0.771 63.819 63.100 -0.087 0.000 0.803 10 P CB -0.015 31.486 31.700 -0.331 0.000 0.782 11 I N -0.542 119.849 120.570 -0.299 0.000 2.886 11 I HA 0.131 4.301 4.170 0.000 0.000 0.299 11 I C 1.227 177.312 176.117 -0.053 0.000 1.044 11 I CA -0.337 60.849 61.300 -0.191 0.000 1.310 11 I CB 0.794 38.590 38.000 -0.341 0.000 1.441 11 I HN 0.018 nan 8.210 nan 0.000 0.578 12 S N 1.200 116.927 115.700 0.045 0.000 2.823 12 S HA 0.295 4.765 4.470 0.000 0.000 0.316 12 S C 0.264 175.061 174.600 0.328 0.000 1.116 12 S CA -0.516 57.782 58.200 0.163 0.000 0.911 12 S CB 1.617 64.919 63.200 0.170 0.000 1.276 12 S HN 0.555 nan 8.310 nan 0.000 0.565 13 S N 0.007 115.840 115.700 0.221 0.000 2.557 13 S HA 0.190 4.661 4.470 0.000 0.000 0.223 13 S C 0.019 174.653 174.600 0.056 0.000 0.969 13 S CA 0.306 58.599 58.200 0.155 0.000 0.927 13 S CB -0.560 62.685 63.200 0.074 0.000 0.806 13 S HN 0.754 nan 8.310 nan 0.000 0.489 14 D N 0.293 120.757 120.400 0.106 0.000 2.636 14 D HA 0.050 4.690 4.640 0.000 0.000 0.270 14 D C 0.941 177.249 176.300 0.014 0.000 1.430 14 D CA -0.458 53.538 54.000 -0.006 0.000 0.796 14 D CB -1.150 39.664 40.800 0.023 0.000 1.117 14 D HN 0.495 nan 8.370 nan 0.000 0.480 15 F N 0.635 120.602 119.950 0.028 0.000 2.186 15 F HA 0.263 4.790 4.527 0.000 0.000 0.299 15 F C 2.305 178.122 175.800 0.028 0.000 1.090 15 F CA 0.604 58.624 58.000 0.035 0.000 1.307 15 F CB -0.748 38.283 39.000 0.052 0.000 1.019 15 F HN 0.046 nan 8.300 nan 0.000 0.489 16 A N 1.452 123.900 122.820 -0.621 0.000 1.908 16 A HA -0.122 4.198 4.320 0.000 0.000 0.218 16 A C 2.320 179.823 177.584 -0.135 0.000 1.181 16 A CA 2.283 54.111 52.037 -0.348 0.000 0.627 16 A CB -1.423 17.296 19.000 -0.469 0.000 0.818 16 A HN 0.316 nan 8.150 nan 0.000 0.445 17 V N -0.160 119.677 119.914 -0.129 0.000 2.287 17 V HA -0.297 3.823 4.120 0.000 0.000 0.248 17 V C 2.532 178.621 176.094 -0.007 0.000 1.053 17 V CA 2.535 64.801 62.300 -0.056 0.000 1.027 17 V CB -0.705 31.091 31.823 -0.045 0.000 0.646 17 V HN 0.498 nan 8.190 nan 0.000 0.447 18 K N 0.027 120.439 120.400 0.021 0.000 2.063 18 K HA -0.082 4.238 4.320 0.000 0.000 0.208 18 K C 1.856 178.486 176.600 0.050 0.000 1.048 18 K CA 1.601 57.917 56.287 0.048 0.000 0.928 18 K CB -0.450 32.097 32.500 0.078 0.000 0.713 18 K HN 0.449 nan 8.250 nan 0.000 0.442 19 I N -0.011 120.594 120.570 0.057 0.000 2.394 19 I HA -0.243 3.927 4.170 0.000 0.000 0.251 19 I C 2.511 178.646 176.117 0.030 0.000 1.136 19 I CA 0.924 62.257 61.300 0.054 0.000 1.425 19 I CB -0.224 37.822 38.000 0.076 0.000 1.079 19 I HN 0.176 nan 8.210 nan 0.000 0.425 20 R N 1.597 122.105 120.500 0.012 0.000 2.062 20 R HA -0.168 4.172 4.340 0.000 0.000 0.231 20 R C 2.068 178.375 176.300 0.012 0.000 1.136 20 R CA 1.604 57.704 56.100 -0.001 0.000 0.948 20 R CB -0.156 30.132 30.300 -0.020 0.000 0.845 20 R HN 0.345 nan 8.270 nan 0.000 0.430 21 E N 0.512 120.730 120.200 0.030 0.000 2.219 21 E HA -0.236 4.114 4.350 0.000 0.000 0.198 21 E C 1.910 178.591 176.600 0.136 0.000 0.998 21 E CA 1.211 57.656 56.400 0.074 0.000 0.818 21 E CB -0.130 29.618 29.700 0.081 0.000 0.741 21 E HN 0.271 nan 8.360 nan 0.000 0.477 22 L N 0.175 121.451 121.223 0.089 0.000 2.049 22 L HA -0.026 4.314 4.340 0.000 0.000 0.203 22 L C 2.309 179.227 176.870 0.080 0.000 1.074 22 L CA 1.752 56.646 54.840 0.091 0.000 0.749 22 L CB -0.593 41.493 42.059 0.045 0.000 0.907 22 L HN -0.114 nan 8.230 nan 0.000 0.439 23 S N -0.715 115.006 115.700 0.036 0.000 2.442 23 S HA -0.182 4.288 4.470 0.000 0.000 0.236 23 S C 1.541 176.134 174.600 -0.012 0.000 1.007 23 S CA 1.364 59.570 58.200 0.010 0.000 0.965 23 S CB -0.569 62.630 63.200 -0.002 0.000 0.773 23 S HN 0.595 nan 8.310 nan 0.000 0.504 24 D N -0.496 119.883 120.400 -0.035 0.000 2.310 24 D HA 0.016 4.656 4.640 0.000 0.000 0.212 24 D C 0.476 176.613 176.300 -0.272 0.000 0.965 24 D CA 0.922 54.825 54.000 -0.162 0.000 0.879 24 D CB -0.031 40.633 40.800 -0.227 0.000 0.921 24 D HN 0.579 nan 8.370 nan 0.000 0.510 25 Y N -0.628 119.658 120.300 -0.024 0.000 2.612 25 Y HA 0.331 4.881 4.550 0.000 0.000 0.250 25 Y C 0.438 176.317 175.900 -0.035 0.000 1.175 25 Y CA -0.371 57.714 58.100 -0.027 0.000 1.205 25 Y CB 0.758 39.201 38.460 -0.029 0.000 1.201 25 Y HN -0.194 nan 8.280 nan 0.000 0.532 26 L N 0.582 121.851 121.223 0.075 0.000 2.334 26 L HA 0.418 4.758 4.340 0.000 0.000 0.270 26 L C -0.459 176.422 176.870 0.019 0.000 1.018 26 L CA -0.965 53.891 54.840 0.026 0.000 0.811 26 L CB 1.786 43.843 42.059 -0.003 0.000 1.271 26 L HN -0.012 nan 8.230 nan 0.000 0.443 27 L N 2.948 124.187 121.223 0.026 0.000 2.315 27 L HA 0.129 4.469 4.340 0.000 0.000 0.278 27 L C 0.922 177.822 176.870 0.050 0.000 1.088 27 L CA -0.584 54.282 54.840 0.044 0.000 0.899 27 L CB 0.834 42.937 42.059 0.074 0.000 1.277 27 L HN 0.678 nan 8.230 nan 0.000 0.431 28 Q N 1.420 121.234 119.800 0.023 0.000 2.388 28 Q HA -0.229 4.111 4.340 0.000 0.000 0.216 28 Q C 0.752 176.765 176.000 0.021 0.000 0.997 28 Q CA 1.541 57.352 55.803 0.014 0.000 0.923 28 Q CB -0.393 28.346 28.738 0.002 0.000 0.922 28 Q HN 0.786 nan 8.270 nan 0.000 0.435 29 D N -2.117 118.302 120.400 0.032 0.000 2.615 29 D HA -0.016 4.624 4.640 0.000 0.000 0.236 29 D C -0.380 175.933 176.300 0.021 0.000 1.233 29 D CA -0.701 53.307 54.000 0.014 0.000 0.829 29 D CB -0.956 39.842 40.800 -0.003 0.000 1.024 29 D HN 0.143 nan 8.370 nan 0.000 0.490 30 Y N 2.537 122.793 120.300 -0.073 0.000 2.442 30 Y HA 0.243 4.793 4.550 0.000 0.000 0.330 30 Y C -2.140 173.678 175.900 -0.137 0.000 1.129 30 Y CA -2.248 55.799 58.100 -0.088 0.000 1.365 30 Y CB 0.787 39.192 38.460 -0.091 0.000 1.233 30 Y HN -0.085 nan 8.280 nan 0.000 0.529 31 P HA 0.063 nan 4.420 nan 0.000 0.266 31 P C -1.137 175.894 177.300 -0.448 0.000 1.215 31 P CA 0.439 63.283 63.100 -0.428 0.000 0.763 31 P CB 0.740 32.206 31.700 -0.390 0.000 0.806 32 V N 0.687 120.362 119.914 -0.398 0.000 3.206 32 V HA 0.841 4.961 4.120 0.000 0.000 0.305 32 V C -0.285 175.619 176.094 -0.317 0.000 1.257 32 V CA -0.874 60.950 62.300 -0.795 0.000 1.057 32 V CB 1.790 32.927 31.823 -1.144 0.000 1.075 32 V HN 0.601 nan 8.190 nan 0.000 0.443 33 T N -0.846 113.665 114.554 -0.073 0.000 2.940 33 T HA 0.918 5.268 4.350 0.000 0.000 0.288 33 T C -0.661 174.210 174.700 0.284 0.000 1.045 33 T CA -0.819 61.411 62.100 0.216 0.000 1.018 33 T CB 1.826 70.900 68.868 0.343 0.000 1.151 33 T HN 1.219 nan 8.240 nan 0.000 0.529 34 V N 0.049 120.175 119.914 0.353 0.000 3.049 34 V HA 0.748 4.869 4.120 0.000 0.000 0.309 34 V C -0.000 176.345 176.094 0.419 0.000 1.148 34 V CA -1.377 61.135 62.300 0.353 0.000 0.990 34 V CB 2.007 33.934 31.823 0.173 0.000 1.039 34 V HN 1.360 nan 8.190 nan 0.000 0.430 35 A N 1.557 124.546 122.820 0.281 0.000 2.409 35 A HA 0.511 4.831 4.320 0.000 0.000 0.267 35 A C 1.210 178.767 177.584 -0.045 0.000 1.127 35 A CA 0.417 52.399 52.037 -0.092 0.000 0.795 35 A CB 0.426 19.347 19.000 -0.131 0.000 1.061 35 A HN 1.200 nan 8.150 nan 0.000 0.502 36 S N 2.056 117.692 115.700 -0.106 0.000 2.395 36 S HA -0.077 4.393 4.470 0.000 0.000 0.225 36 S C 0.553 175.129 174.600 -0.040 0.000 1.027 36 S CA 0.747 58.921 58.200 -0.043 0.000 0.965 36 S CB -0.441 62.734 63.200 -0.042 0.000 0.812 36 S HN 0.896 nan 8.310 nan 0.000 0.482 37 N N 1.279 119.934 118.700 -0.076 0.000 2.446 37 N HA 0.586 5.326 4.740 0.000 0.000 0.265 37 N C -1.414 174.086 175.510 -0.017 0.000 0.975 37 N CA -0.613 52.413 53.050 -0.040 0.000 0.928 37 N CB 1.044 39.501 38.487 -0.051 0.000 1.160 37 N HN 0.287 nan 8.380 nan 0.000 0.495 38 L N 0.872 122.124 121.223 0.050 0.000 2.439 38 L HA 0.353 4.693 4.340 0.000 0.000 0.270 38 L C -0.132 176.855 176.870 0.195 0.000 0.972 38 L CA -1.021 53.908 54.840 0.148 0.000 0.836 38 L CB 2.089 44.261 42.059 0.189 0.000 1.255 38 L HN 0.521 nan 8.230 nan 0.000 0.404 39 Q N 2.011 121.988 119.800 0.295 0.000 2.395 39 Q HA 0.027 4.367 4.340 0.000 0.000 0.271 39 Q C -0.215 175.904 176.000 0.198 0.000 1.026 39 Q CA 0.590 56.549 55.803 0.259 0.000 0.900 39 Q CB 0.809 29.741 28.738 0.324 0.000 1.266 39 Q HN 0.493 nan 8.270 nan 0.000 0.430 40 D N 1.163 121.608 120.400 0.075 0.000 2.233 40 D HA 0.185 4.825 4.640 0.000 0.000 0.281 40 D C -0.780 175.466 176.300 -0.091 0.000 1.175 40 D CA 0.599 54.588 54.000 -0.017 0.000 1.034 40 D CB 0.314 41.105 40.800 -0.015 0.000 1.133 40 D HN 0.708 nan 8.370 nan 0.000 0.519 41 D N -0.593 119.748 120.400 -0.098 0.000 5.686 41 D HA -0.132 4.508 4.640 0.000 0.000 0.230 41 D C -0.440 175.755 176.300 -0.175 0.000 1.687 41 D CA 0.227 54.154 54.000 -0.120 0.000 1.416 41 D CB -0.386 40.358 40.800 -0.094 0.000 0.574 41 D HN 0.437 nan 8.370 nan 0.000 0.304 42 E N 1.591 121.688 120.200 -0.172 0.000 2.494 42 E HA -0.171 4.179 4.350 0.000 0.000 0.209 42 E C 1.530 178.002 176.600 -0.213 0.000 1.185 42 E CA 0.264 56.535 56.400 -0.215 0.000 0.940 42 E CB 0.334 29.868 29.700 -0.277 0.000 0.902 42 E HN 0.377 nan 8.360 nan 0.000 0.577 43 L N -1.254 119.873 121.223 -0.160 0.000 2.327 43 L HA 0.030 4.370 4.340 0.000 0.000 0.192 43 L C 1.818 178.723 176.870 0.058 0.000 1.158 43 L CA 1.171 55.990 54.840 -0.036 0.000 0.813 43 L CB -0.235 41.788 42.059 -0.059 0.000 1.021 43 L HN 0.087 nan 8.230 nan 0.000 0.481 44 c N 0.634 119.108 118.600 -0.209 0.000 2.533 44 c HA 0.270 4.840 4.570 0.000 0.000 0.272 44 c C 2.592 176.164 174.090 -0.864 0.000 1.371 44 c CA -0.243 55.773 56.329 -0.522 0.000 1.758 44 c CB -1.517 40.480 42.510 -0.855 0.000 1.972 44 c HN 0.770 nan 8.230 nan 0.000 0.522 45 G N 2.068 110.447 108.800 -0.702 0.000 2.833 45 G HA2 -0.257 3.703 3.960 0.000 0.000 0.226 45 G HA3 -0.257 3.703 3.960 0.000 0.000 0.226 45 G C 1.759 176.531 174.900 -0.212 0.000 1.228 45 G CA 1.607 46.447 45.100 -0.434 0.000 0.779 45 G HN 0.546 nan 8.290 nan 0.000 0.651 46 G N 0.072 108.787 108.800 -0.142 0.000 2.432 46 G HA2 -0.051 3.909 3.960 0.000 0.000 0.219 46 G HA3 -0.051 3.909 3.960 0.000 0.000 0.219 46 G C 1.780 176.647 174.900 -0.054 0.000 1.135 46 G CA 1.136 46.199 45.100 -0.062 0.000 0.767 46 G HN 0.459 nan 8.290 nan 0.000 0.550 47 L N -0.333 120.818 121.223 -0.120 0.000 2.027 47 L HA 0.069 4.409 4.340 0.000 0.000 0.206 47 L C 2.546 179.417 176.870 0.003 0.000 1.074 47 L CA 1.375 56.167 54.840 -0.079 0.000 0.745 47 L CB -0.544 41.428 42.059 -0.146 0.000 0.898 47 L HN 0.296 nan 8.230 nan 0.000 0.433 48 W N 0.598 121.841 121.300 -0.095 0.000 2.317 48 W HA -0.197 4.463 4.660 -0.000 0.000 0.318 48 W C 2.837 179.272 176.519 -0.141 0.000 1.227 48 W CA 1.574 58.829 57.345 -0.149 0.000 1.269 48 W CB -1.216 28.223 29.460 -0.034 0.000 1.155 48 W HN 0.199 nan 8.180 nan 0.000 0.484 49 R N -0.083 120.527 120.500 0.183 0.000 2.083 49 R HA -0.171 4.169 4.340 0.000 0.000 0.237 49 R C 2.312 178.637 176.300 0.041 0.000 1.137 49 R CA 1.745 57.914 56.100 0.115 0.000 0.951 49 R CB -1.207 29.154 30.300 0.101 0.000 0.851 49 R HN 0.194 nan 8.270 nan 0.000 0.434 50 L N 0.664 121.882 121.223 -0.007 0.000 2.129 50 L HA -0.232 4.108 4.340 0.000 0.000 0.212 50 L C 2.362 179.153 176.870 -0.131 0.000 1.087 50 L CA 1.082 55.880 54.840 -0.070 0.000 0.757 50 L CB -0.479 41.526 42.059 -0.089 0.000 0.896 50 L HN 0.099 nan 8.230 nan 0.000 0.434 51 V N -0.029 119.775 119.914 -0.183 0.000 2.307 51 V HA -0.280 3.840 4.120 0.000 0.000 0.245 51 V C 2.295 178.320 176.094 -0.114 0.000 1.045 51 V CA 1.682 63.830 62.300 -0.253 0.000 1.024 51 V CB -0.427 31.116 31.823 -0.467 0.000 0.651 51 V HN 0.366 nan 8.190 nan 0.000 0.449 52 L N 0.240 121.444 121.223 -0.031 0.000 2.201 52 L HA -0.064 4.276 4.340 0.000 0.000 0.212 52 L C 2.650 179.586 176.870 0.110 0.000 1.105 52 L CA 1.312 56.180 54.840 0.046 0.000 0.775 52 L CB -0.821 41.339 42.059 0.170 0.000 0.913 52 L HN 0.323 nan 8.230 nan 0.000 0.440 53 A N -0.613 122.267 122.820 0.100 0.000 1.872 53 A HA -0.201 4.119 4.320 0.000 0.000 0.214 53 A C 2.324 179.976 177.584 0.113 0.000 1.187 53 A CA 1.167 53.290 52.037 0.143 0.000 0.614 53 A CB -0.528 18.514 19.000 0.071 0.000 0.826 53 A HN 0.364 nan 8.150 nan 0.000 0.442 54 Q N -0.003 119.804 119.800 0.011 0.000 2.135 54 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 54 Q C 2.253 178.261 176.000 0.014 0.000 0.981 54 Q CA 1.892 57.690 55.803 -0.008 0.000 0.856 54 Q CB -0.281 28.408 28.738 -0.082 0.000 0.902 54 Q HN 0.701 nan 8.270 nan 0.000 0.425 55 R N -0.957 119.530 120.500 -0.022 0.000 2.091 55 R HA -0.176 4.164 4.340 0.000 0.000 0.238 55 R C 2.000 178.235 176.300 -0.108 0.000 1.136 55 R CA 1.788 57.826 56.100 -0.102 0.000 0.959 55 R CB -0.396 29.789 30.300 -0.190 0.000 0.856 55 R HN 0.339 nan 8.270 nan 0.000 0.437 56 W N -0.055 121.214 121.300 -0.051 0.000 2.418 56 W HA -0.142 4.518 4.660 -0.000 0.000 0.292 56 W C 2.127 178.629 176.519 -0.029 0.000 1.213 56 W CA 0.142 57.464 57.345 -0.038 0.000 1.283 56 W CB 0.065 29.508 29.460 -0.028 0.000 1.119 56 W HN 0.087 nan 8.180 nan 0.000 0.542 57 M N 0.165 119.899 119.600 0.223 0.000 2.149 57 M HA -0.189 4.291 4.480 0.000 0.000 0.261 57 M C 1.721 178.070 176.300 0.082 0.000 1.064 57 M CA 1.527 56.900 55.300 0.122 0.000 1.102 57 M CB -1.548 31.093 32.600 0.068 0.000 1.369 57 M HN 0.069 nan 8.290 nan 0.000 0.408 58 E N -0.512 119.722 120.200 0.057 0.000 2.072 58 E HA -0.135 4.215 4.350 0.000 0.000 0.190 58 E C 2.236 178.846 176.600 0.017 0.000 0.982 58 E CA 0.701 57.113 56.400 0.020 0.000 0.803 58 E CB -0.274 29.425 29.700 -0.001 0.000 0.755 58 E HN 0.498 nan 8.360 nan 0.000 0.453 59 R N 0.718 121.226 120.500 0.015 0.000 2.070 59 R HA -0.081 4.259 4.340 0.000 0.000 0.233 59 R C 2.616 178.992 176.300 0.127 0.000 1.137 59 R CA 1.035 57.140 56.100 0.009 0.000 0.945 59 R CB -0.275 29.929 30.300 -0.159 0.000 0.845 59 R HN 0.120 nan 8.270 nan 0.000 0.430 60 L N 0.463 121.817 121.223 0.219 0.000 2.131 60 L HA -0.175 4.165 4.340 0.000 0.000 0.210 60 L C 2.446 179.336 176.870 0.034 0.000 1.092 60 L CA 1.260 56.177 54.840 0.128 0.000 0.759 60 L CB -0.360 41.734 42.059 0.059 0.000 0.903 60 L HN 0.169 nan 8.230 nan 0.000 0.435 61 K N -0.089 120.329 120.400 0.031 0.000 2.152 61 K HA -0.186 4.134 4.320 0.000 0.000 0.206 61 K C 2.137 178.737 176.600 -0.000 0.000 1.048 61 K CA 1.919 58.207 56.287 0.001 0.000 0.933 61 K CB -0.117 32.382 32.500 -0.001 0.000 0.721 61 K HN 0.483 nan 8.250 nan 0.000 0.447 62 T N -2.165 112.397 114.554 0.013 0.000 3.023 62 T HA -0.041 4.309 4.350 0.000 0.000 0.266 62 T C 1.356 176.066 174.700 0.017 0.000 1.093 62 T CA 0.837 62.943 62.100 0.011 0.000 1.129 62 T CB -0.004 68.871 68.868 0.011 0.000 0.899 62 T HN 0.045 nan 8.240 nan 0.000 0.491 63 V N -1.439 118.492 119.914 0.028 0.000 3.043 63 V HA 0.853 4.973 4.120 0.000 0.000 0.357 63 V C 0.325 176.417 176.094 -0.004 0.000 1.372 63 V CA -0.965 61.354 62.300 0.032 0.000 1.214 63 V CB -0.982 30.891 31.823 0.084 0.000 1.224 63 V HN 0.612 nan 8.190 nan 0.000 0.507 64 A N 0.197 123.004 122.820 -0.022 0.000 2.337 64 A HA 0.910 5.230 4.320 0.000 0.000 0.331 64 A C 0.569 178.130 177.584 -0.039 0.000 1.137 64 A CA -0.053 51.956 52.037 -0.046 0.000 0.807 64 A CB 1.079 20.043 19.000 -0.060 0.000 1.250 64 A HN 0.843 nan 8.150 nan 0.000 0.468 65 G N -0.039 108.732 108.800 -0.048 0.000 2.606 65 G HA2 0.393 4.353 3.960 0.000 0.000 0.252 65 G HA3 0.393 4.353 3.960 0.000 0.000 0.252 65 G C 1.179 176.045 174.900 -0.056 0.000 1.206 65 G CA 0.420 45.493 45.100 -0.045 0.000 0.861 65 G HN 1.556 nan 8.290 nan 0.000 0.561 66 S N 0.454 116.124 115.700 -0.050 0.000 2.389 66 S HA -0.251 4.219 4.470 0.000 0.000 0.231 66 S C 1.834 176.390 174.600 -0.072 0.000 1.052 66 S CA 1.832 60.000 58.200 -0.053 0.000 1.053 66 S CB -0.265 62.908 63.200 -0.046 0.000 0.886 66 S HN 0.654 nan 8.310 nan 0.000 0.456 67 K N -0.181 120.160 120.400 -0.099 0.000 2.243 67 K HA 0.213 4.533 4.320 0.000 0.000 0.201 67 K C 2.107 178.611 176.600 -0.160 0.000 1.051 67 K CA 0.884 57.086 56.287 -0.141 0.000 0.970 67 K CB -0.239 32.144 32.500 -0.195 0.000 0.755 67 K HN 0.347 nan 8.250 nan 0.000 0.465 68 M N 1.821 121.338 119.600 -0.137 0.000 2.319 68 M HA -0.094 4.386 4.480 0.000 0.000 0.265 68 M C 1.744 177.994 176.300 -0.084 0.000 1.068 68 M CA 1.613 56.842 55.300 -0.119 0.000 1.118 68 M CB -0.117 32.423 32.600 -0.100 0.000 1.395 68 M HN 0.037 nan 8.290 nan 0.000 0.435 69 Q N -0.662 119.094 119.800 -0.072 0.000 2.050 69 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 69 Q C 2.036 178.005 176.000 -0.051 0.000 0.980 69 Q CA 1.577 57.348 55.803 -0.053 0.000 0.840 69 Q CB -0.712 27.998 28.738 -0.046 0.000 0.898 69 Q HN 0.711 nan 8.270 nan 0.000 0.424 70 G N 1.113 109.877 108.800 -0.060 0.000 2.446 70 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 70 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 70 G C 1.411 176.285 174.900 -0.043 0.000 1.168 70 G CA 0.836 45.904 45.100 -0.053 0.000 0.771 70 G HN 0.189 nan 8.290 nan 0.000 0.551 71 L N -0.205 120.986 121.223 -0.054 0.000 2.042 71 L HA -0.039 4.301 4.340 0.000 0.000 0.210 71 L C 2.946 179.808 176.870 -0.013 0.000 1.076 71 L CA 0.642 55.467 54.840 -0.026 0.000 0.749 71 L CB -0.561 41.481 42.059 -0.027 0.000 0.893 71 L HN 0.168 nan 8.230 nan 0.000 0.432 72 L N -0.276 120.931 121.223 -0.025 0.000 2.046 72 L HA -0.208 4.132 4.340 0.000 0.000 0.208 72 L C 2.693 179.557 176.870 -0.011 0.000 1.077 72 L CA 1.081 55.912 54.840 -0.016 0.000 0.747 72 L CB -0.327 41.718 42.059 -0.024 0.000 0.896 72 L HN 0.262 nan 8.230 nan 0.000 0.432 73 E N 0.650 120.836 120.200 -0.022 0.000 2.047 73 E HA -0.212 4.138 4.350 0.000 0.000 0.191 73 E C 2.223 178.811 176.600 -0.020 0.000 0.987 73 E CA 1.387 57.769 56.400 -0.030 0.000 0.799 73 E CB -0.036 29.639 29.700 -0.042 0.000 0.752 73 E HN 0.187 nan 8.360 nan 0.000 0.449 74 R N -0.552 119.943 120.500 -0.009 0.000 2.200 74 R HA -0.064 4.276 4.340 0.000 0.000 0.234 74 R C 2.010 178.328 176.300 0.029 0.000 1.127 74 R CA 1.089 57.194 56.100 0.009 0.000 0.989 74 R CB -0.031 30.277 30.300 0.013 0.000 0.869 74 R HN 0.145 nan 8.270 nan 0.000 0.459 75 V N 0.318 120.248 119.914 0.027 0.000 2.992 75 V HA -0.078 4.042 4.120 0.000 0.000 0.250 75 V C 1.660 177.771 176.094 0.028 0.000 1.090 75 V CA 1.066 63.392 62.300 0.043 0.000 1.101 75 V CB -0.215 31.632 31.823 0.040 0.000 0.743 75 V HN 0.301 nan 8.190 nan 0.000 0.468 76 N N 1.322 120.029 118.700 0.012 0.000 2.135 76 N HA -0.174 4.566 4.740 0.000 0.000 0.186 76 N C 2.045 177.565 175.510 0.017 0.000 1.027 76 N CA 2.197 55.252 53.050 0.007 0.000 0.849 76 N CB -0.313 38.170 38.487 -0.007 0.000 1.002 76 N HN 0.542 nan 8.380 nan 0.000 0.425 77 T N -1.568 112.990 114.554 0.006 0.000 2.803 77 T HA -0.091 4.259 4.350 0.000 0.000 0.269 77 T C 1.360 176.104 174.700 0.074 0.000 1.052 77 T CA 1.032 63.152 62.100 0.034 0.000 1.136 77 T CB -0.355 68.520 68.868 0.012 0.000 0.864 77 T HN 0.144 nan 8.240 nan 0.000 0.467 78 E N 1.669 121.905 120.200 0.060 0.000 2.268 78 E HA 0.024 4.374 4.350 0.000 0.000 0.195 78 E C 1.967 178.573 176.600 0.011 0.000 0.995 78 E CA 1.039 57.492 56.400 0.087 0.000 0.836 78 E CB -0.248 29.525 29.700 0.122 0.000 0.763 78 E HN 0.925 nan 8.360 nan 0.000 0.491 79 I N -3.327 117.139 120.570 -0.174 0.000 4.102 79 I HA 0.212 4.382 4.170 0.000 0.000 0.325 79 I C 1.682 177.370 176.117 -0.714 0.000 1.471 79 I CA -0.303 60.606 61.300 -0.652 0.000 1.133 79 I CB -0.036 37.723 38.000 -0.402 0.000 1.184 79 I HN -0.112 nan 8.210 nan 0.000 0.451 80 H N 2.172 121.015 119.070 -0.378 0.000 2.559 80 H HA -0.077 4.479 4.556 0.000 0.000 0.273 80 H C 1.735 176.989 175.328 -0.122 0.000 1.000 80 H CA 1.328 57.257 56.048 -0.200 0.000 1.195 80 H CB 0.161 29.890 29.762 -0.056 0.000 1.368 80 H HN 0.652 nan 8.280 nan 0.000 0.592 81 F N 0.587 120.562 119.950 0.041 0.000 2.333 81 F HA -0.101 4.426 4.527 -0.000 0.000 0.300 81 F C 2.160 178.032 175.800 0.121 0.000 1.083 81 F CA 0.747 58.792 58.000 0.075 0.000 1.395 81 F CB -1.404 37.620 39.000 0.040 0.000 1.056 81 F HN -0.026 nan 8.300 nan 0.000 0.529 82 V N -0.910 118.966 119.914 -0.064 0.000 2.913 82 V HA -0.149 3.971 4.120 0.000 0.000 0.260 82 V C 2.175 178.464 176.094 0.325 0.000 1.098 82 V CA 1.752 64.218 62.300 0.276 0.000 1.121 82 V CB -2.009 29.768 31.823 -0.075 0.000 0.714 82 V HN 0.579 nan 8.190 nan 0.000 0.487 83 T N -2.904 111.655 114.554 0.008 0.000 3.055 83 T HA -0.003 4.347 4.350 0.000 0.000 0.265 83 T C 1.696 176.430 174.700 0.057 0.000 1.111 83 T CA 0.843 62.928 62.100 -0.025 0.000 1.118 83 T CB -0.301 68.364 68.868 -0.338 0.000 0.909 83 T HN 0.370 nan 8.240 nan 0.000 0.501 84 K N 0.681 121.159 120.400 0.130 0.000 2.147 84 K HA 0.144 4.464 4.320 0.000 0.000 0.205 84 K C 0.775 177.417 176.600 0.071 0.000 1.049 84 K CA 0.094 56.465 56.287 0.140 0.000 0.936 84 K CB -0.740 31.911 32.500 0.251 0.000 0.722 84 K HN 0.489 nan 8.250 nan 0.000 0.446 85 c N 0.765 119.410 118.600 0.075 0.000 2.401 85 c HA 0.593 5.163 4.570 0.000 0.000 0.365 85 c C 0.609 174.587 174.090 -0.187 0.000 1.250 85 c CA -1.658 54.572 56.329 -0.167 0.000 2.131 85 c CB 0.703 42.960 42.510 -0.421 0.000 2.445 85 c HN 0.403 nan 8.230 nan 0.000 0.550 86 A N 3.158 125.853 122.820 -0.208 0.000 2.990 86 A HA 0.474 4.794 4.320 0.000 0.000 0.282 86 A C -0.260 177.248 177.584 -0.127 0.000 1.688 86 A CA -0.152 51.824 52.037 -0.101 0.000 1.391 86 A CB -0.685 18.276 19.000 -0.065 0.000 1.112 86 A HN 0.742 nan 8.150 nan 0.000 0.588 87 F N 1.644 121.615 119.950 0.035 0.000 2.504 87 F HA 0.113 4.640 4.527 -0.000 0.000 0.369 87 F C 1.258 177.058 175.800 -0.001 0.000 1.082 87 F CA 0.299 58.318 58.000 0.032 0.000 1.216 87 F CB 0.784 39.810 39.000 0.045 0.000 1.108 87 F HN 0.489 nan 8.300 nan 0.000 0.554 88 Q N 5.351 125.236 119.800 0.140 0.000 2.364 88 Q HA 0.118 4.458 4.340 0.000 0.000 0.267 88 Q C -2.083 173.950 176.000 0.055 0.000 0.999 88 Q CA -1.655 54.187 55.803 0.064 0.000 0.886 88 Q CB 0.157 28.909 28.738 0.024 0.000 1.243 88 Q HN 0.309 nan 8.270 nan 0.000 0.415 89 P HA 0.032 nan 4.420 nan 0.000 0.265 89 P C -2.368 174.930 177.300 -0.005 0.000 1.187 89 P CA -0.839 62.268 63.100 0.013 0.000 0.766 89 P CB -0.652 31.050 31.700 0.004 0.000 0.820 90 P HA -0.008 nan 4.420 nan 0.000 0.263 90 P C -1.933 175.356 177.300 -0.017 0.000 1.168 90 P CA -0.115 62.982 63.100 -0.005 0.000 0.759 90 P CB -0.893 30.866 31.700 0.098 0.000 0.782 91 P HA 0.129 nan 4.420 nan 0.000 0.277 91 P C 0.251 177.524 177.300 -0.045 0.000 1.271 91 P CA -0.291 62.774 63.100 -0.059 0.000 0.795 91 P CB 0.655 32.300 31.700 -0.093 0.000 1.101 92 S N -0.309 115.368 115.700 -0.038 0.000 2.406 92 S HA -0.129 4.341 4.470 0.000 0.000 0.228 92 S C 1.977 176.546 174.600 -0.052 0.000 1.020 92 S CA 1.246 59.429 58.200 -0.029 0.000 0.965 92 S CB -1.595 61.593 63.200 -0.020 0.000 0.798 92 S HN 0.735 nan 8.310 nan 0.000 0.488 93 c N 0.929 119.488 118.600 -0.068 0.000 2.419 93 c HA 0.200 4.770 4.570 0.000 0.000 0.281 93 c C 1.074 175.084 174.090 -0.132 0.000 1.336 93 c CA -0.869 55.411 56.329 -0.082 0.000 1.770 93 c CB -1.780 40.686 42.510 -0.074 0.000 1.929 93 c HN 0.348 nan 8.230 nan 0.000 0.509 94 L N 3.220 124.335 121.223 -0.180 0.000 2.565 94 L HA 0.244 4.584 4.340 0.000 0.000 0.275 94 L C 0.484 177.074 176.870 -0.468 0.000 1.137 94 L CA 0.715 55.351 54.840 -0.340 0.000 0.915 94 L CB -0.363 41.481 42.059 -0.358 0.000 1.232 94 L HN 0.394 nan 8.230 nan 0.000 0.473 95 R N 4.747 124.980 120.500 -0.444 0.000 2.474 95 R HA 0.428 4.768 4.340 0.000 0.000 0.295 95 R C -1.168 174.830 176.300 -0.504 0.000 0.980 95 R CA -0.624 55.275 56.100 -0.335 0.000 0.934 95 R CB 1.035 31.249 30.300 -0.144 0.000 1.101 95 R HN 0.283 nan 8.270 nan 0.000 0.469 96 F N 1.274 121.246 119.950 0.036 0.000 2.375 96 F HA 0.191 4.718 4.527 0.000 0.000 0.361 96 F C 0.375 176.209 175.800 0.056 0.000 1.117 96 F CA -0.954 57.081 58.000 0.059 0.000 1.037 96 F CB 1.734 40.785 39.000 0.084 0.000 1.192 96 F HN 0.153 nan 8.300 nan 0.000 0.452 97 V N 5.426 125.462 119.914 0.204 0.000 2.488 97 V HA 0.247 4.367 4.120 0.000 0.000 0.277 97 V C 0.056 176.228 176.094 0.130 0.000 1.046 97 V CA -0.549 61.827 62.300 0.127 0.000 0.986 97 V CB 0.744 32.613 31.823 0.077 0.000 0.989 97 V HN 0.566 nan 8.190 nan 0.000 0.475 98 Q N 4.776 124.631 119.800 0.091 0.000 2.255 98 Q HA 0.207 4.547 4.340 0.000 0.000 0.280 98 Q C 0.128 176.139 176.000 0.018 0.000 1.068 98 Q CA 0.654 56.489 55.803 0.053 0.000 0.911 98 Q CB 0.930 29.685 28.738 0.029 0.000 1.157 98 Q HN 0.956 nan 8.270 nan 0.000 0.380 99 T N 1.634 116.181 114.554 -0.012 0.000 2.716 99 T HA 0.499 4.849 4.350 0.000 0.000 0.286 99 T C -1.040 173.613 174.700 -0.079 0.000 1.052 99 T CA -0.827 61.254 62.100 -0.032 0.000 1.024 99 T CB 1.044 69.903 68.868 -0.014 0.000 1.349 99 T HN 0.682 nan 8.240 nan 0.000 0.525 100 N N 1.476 120.138 118.700 -0.064 0.000 2.417 100 N HA 0.274 5.014 4.740 0.000 0.000 0.300 100 N C 0.876 176.342 175.510 -0.074 0.000 1.102 100 N CA -0.846 52.164 53.050 -0.066 0.000 0.886 100 N CB 0.678 39.145 38.487 -0.034 0.000 1.203 100 N HN 0.508 nan 8.380 nan 0.000 0.496 101 I N 1.085 121.619 120.570 -0.060 0.000 2.185 101 I HA -0.305 3.865 4.170 0.000 0.000 0.246 101 I C 2.122 178.207 176.117 -0.053 0.000 1.088 101 I CA 1.705 62.959 61.300 -0.077 0.000 1.347 101 I CB -0.531 37.451 38.000 -0.029 0.000 1.041 101 I HN 0.767 nan 8.210 nan 0.000 0.415 102 S N -0.191 115.493 115.700 -0.026 0.000 2.399 102 S HA -0.175 4.295 4.470 0.000 0.000 0.231 102 S C 2.241 176.833 174.600 -0.013 0.000 1.022 102 S CA 0.935 59.126 58.200 -0.016 0.000 0.983 102 S CB -0.299 62.895 63.200 -0.009 0.000 0.803 102 S HN 0.404 nan 8.310 nan 0.000 0.480 103 R N 0.524 121.012 120.500 -0.019 0.000 2.066 103 R HA 0.022 4.362 4.340 0.000 0.000 0.232 103 R C 2.292 178.589 176.300 -0.006 0.000 1.131 103 R CA 1.114 57.209 56.100 -0.009 0.000 0.955 103 R CB -1.494 28.800 30.300 -0.011 0.000 0.851 103 R HN 0.442 nan 8.270 nan 0.000 0.432 104 L N 1.354 122.559 121.223 -0.029 0.000 2.043 104 L HA -0.139 4.201 4.340 0.000 0.000 0.212 104 L C 2.197 179.068 176.870 0.002 0.000 1.075 104 L CA 1.596 56.421 54.840 -0.024 0.000 0.752 104 L CB -0.460 41.542 42.059 -0.094 0.000 0.891 104 L HN 0.112 nan 8.230 nan 0.000 0.432 105 L N -1.286 119.935 121.223 -0.003 0.000 2.217 105 L HA -0.159 4.181 4.340 0.000 0.000 0.211 105 L C 2.460 179.352 176.870 0.036 0.000 1.107 105 L CA 0.879 55.731 54.840 0.019 0.000 0.783 105 L CB -0.487 41.578 42.059 0.011 0.000 0.919 105 L HN 0.403 nan 8.230 nan 0.000 0.442 106 Q N 1.019 120.836 119.800 0.028 0.000 1.969 106 Q HA -0.193 4.147 4.340 0.000 0.000 0.198 106 Q C 1.913 177.943 176.000 0.050 0.000 0.978 106 Q CA 1.776 57.600 55.803 0.036 0.000 0.830 106 Q CB -0.067 28.685 28.738 0.024 0.000 0.896 106 Q HN 0.424 nan 8.270 nan 0.000 0.431 107 E N -0.457 119.769 120.200 0.043 0.000 2.065 107 E HA -0.223 4.127 4.350 0.000 0.000 0.201 107 E C 1.989 178.625 176.600 0.059 0.000 1.016 107 E CA 1.865 58.295 56.400 0.050 0.000 0.818 107 E CB -0.415 29.314 29.700 0.048 0.000 0.749 107 E HN 0.410 nan 8.360 nan 0.000 0.453 108 T N 0.396 114.985 114.554 0.058 0.000 2.822 108 T HA -0.201 4.149 4.350 0.000 0.000 0.270 108 T C 2.000 176.757 174.700 0.096 0.000 1.064 108 T CA 1.413 63.549 62.100 0.060 0.000 1.131 108 T CB -0.238 68.661 68.868 0.052 0.000 0.858 108 T HN 0.096 nan 8.240 nan 0.000 0.483 109 S N 0.537 116.311 115.700 0.125 0.000 2.371 109 S HA -0.091 4.379 4.470 0.000 0.000 0.224 109 S C 1.994 176.720 174.600 0.210 0.000 1.029 109 S CA 1.044 59.370 58.200 0.210 0.000 0.978 109 S CB -0.150 63.140 63.200 0.149 0.000 0.833 109 S HN 0.620 nan 8.310 nan 0.000 0.466 110 E N 0.863 121.139 120.200 0.126 0.000 2.031 110 E HA -0.218 4.132 4.350 0.000 0.000 0.193 110 E C 2.384 179.040 176.600 0.094 0.000 0.994 110 E CA 1.520 57.984 56.400 0.106 0.000 0.800 110 E CB -0.325 29.417 29.700 0.070 0.000 0.752 110 E HN 0.601 nan 8.360 nan 0.000 0.447 111 Q N 0.806 120.645 119.800 0.065 0.000 2.061 111 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 111 Q C 2.356 178.362 176.000 0.009 0.000 0.984 111 Q CA 1.201 57.024 55.803 0.034 0.000 0.846 111 Q CB -0.231 28.520 28.738 0.022 0.000 0.902 111 Q HN 0.275 nan 8.270 nan 0.000 0.421 112 L N -0.264 120.947 121.223 -0.021 0.000 2.127 112 L HA -0.168 4.172 4.340 0.000 0.000 0.211 112 L C 2.270 178.989 176.870 -0.252 0.000 1.089 112 L CA 0.679 55.375 54.840 -0.240 0.000 0.757 112 L CB -0.229 41.536 42.059 -0.490 0.000 0.899 112 L HN 0.170 nan 8.230 nan 0.000 0.434 113 V N -1.110 118.858 119.914 0.090 0.000 2.825 113 V HA 0.028 4.148 4.120 0.000 0.000 0.246 113 V C 2.370 178.545 176.094 0.135 0.000 1.068 113 V CA 1.213 63.654 62.300 0.235 0.000 1.088 113 V CB 0.562 32.588 31.823 0.339 0.000 0.733 113 V HN 0.359 nan 8.190 nan 0.000 0.468 114 A N 0.094 122.978 122.820 0.107 0.000 1.841 114 A HA -0.093 4.227 4.320 0.000 0.000 0.214 114 A C 2.046 179.724 177.584 0.157 0.000 1.195 114 A CA 1.956 54.064 52.037 0.118 0.000 0.611 114 A CB -0.661 18.386 19.000 0.077 0.000 0.835 114 A HN 0.500 nan 8.150 nan 0.000 0.443 115 L N -0.627 120.650 121.223 0.090 0.000 2.275 115 L HA -0.175 4.165 4.340 0.000 0.000 0.215 115 L C 2.427 179.354 176.870 0.095 0.000 1.119 115 L CA 1.411 56.317 54.840 0.110 0.000 0.790 115 L CB -0.382 41.662 42.059 -0.025 0.000 0.919 115 L HN 0.439 nan 8.230 nan 0.000 0.443 116 K N 1.285 121.694 120.400 0.015 0.000 2.090 116 K HA -0.211 4.109 4.320 0.000 0.000 0.218 116 K C -0.667 175.924 176.600 -0.015 0.000 1.055 116 K CA 2.194 58.462 56.287 -0.030 0.000 0.941 116 K CB -1.277 31.231 32.500 0.014 0.000 0.722 116 K HN 0.217 nan 8.250 nan 0.000 0.458 117 P HA 0.013 nan 4.420 nan 0.000 0.245 117 P C 0.297 177.391 177.300 -0.344 0.000 1.206 117 P CA 0.837 63.829 63.100 -0.179 0.000 0.781 117 P CB -0.023 31.536 31.700 -0.235 0.000 0.994 118 W N -1.371 119.958 121.300 0.048 0.000 2.871 118 W HA 0.286 4.946 4.660 0.000 0.000 0.267 118 W C 1.825 178.465 176.519 0.203 0.000 1.180 118 W CA -0.385 57.020 57.345 0.100 0.000 1.463 118 W CB -0.800 28.728 29.460 0.113 0.000 0.966 118 W HN -0.254 nan 8.180 nan 0.000 0.605 119 I N 1.697 122.482 120.570 0.359 0.000 2.358 119 I HA -0.391 3.779 4.170 0.000 0.000 0.257 119 I C 2.280 178.696 176.117 0.499 0.000 1.123 119 I CA 2.540 64.031 61.300 0.318 0.000 1.393 119 I CB -0.420 37.474 38.000 -0.176 0.000 1.073 119 I HN 0.088 nan 8.210 nan 0.000 0.437 120 T N -3.326 111.397 114.554 0.282 0.000 2.988 120 T HA 0.035 4.385 4.350 0.000 0.000 0.240 120 T C 1.978 176.771 174.700 0.155 0.000 1.014 120 T CA 0.111 62.347 62.100 0.228 0.000 1.155 120 T CB -0.533 68.396 68.868 0.101 0.000 0.872 120 T HN 0.209 nan 8.240 nan 0.000 0.440 121 R N 1.563 122.126 120.500 0.106 0.000 2.371 121 R HA 0.051 4.391 4.340 0.000 0.000 0.226 121 R C 0.393 176.722 176.300 0.049 0.000 1.132 121 R CA 0.796 56.935 56.100 0.065 0.000 1.027 121 R CB -0.162 30.161 30.300 0.037 0.000 0.848 121 R HN 0.521 nan 8.270 nan 0.000 0.479 122 Q N -0.063 119.722 119.800 -0.025 0.000 2.387 122 Q HA 0.217 4.557 4.340 0.000 0.000 0.273 122 Q C -1.079 174.521 176.000 -0.667 0.000 1.089 122 Q CA -0.928 54.675 55.803 -0.333 0.000 0.824 122 Q CB 1.559 30.039 28.738 -0.429 0.000 1.367 122 Q HN -0.124 nan 8.270 nan 0.000 0.443 123 N N 1.021 119.380 118.700 -0.568 0.000 2.419 123 N HA 0.248 4.988 4.740 0.000 0.000 0.264 123 N C -0.979 174.201 175.510 -0.550 0.000 1.031 123 N CA -0.123 52.659 53.050 -0.446 0.000 0.951 123 N CB 0.281 38.634 38.487 -0.223 0.000 1.101 123 N HN 0.390 nan 8.380 nan 0.000 0.488 124 F N 1.128 121.065 119.950 -0.023 0.000 2.750 124 F HA 0.261 4.788 4.527 0.000 0.000 0.297 124 F C 1.834 177.627 175.800 -0.012 0.000 1.138 124 F CA -0.329 57.690 58.000 0.032 0.000 1.346 124 F CB 0.073 39.156 39.000 0.137 0.000 0.965 124 F HN 0.405 nan 8.300 nan 0.000 0.514 125 S N -0.044 115.679 115.700 0.037 0.000 2.423 125 S HA -0.147 4.323 4.470 0.000 0.000 0.231 125 S C 2.103 176.736 174.600 0.054 0.000 1.014 125 S CA 0.966 59.162 58.200 -0.006 0.000 0.965 125 S CB -0.108 63.066 63.200 -0.043 0.000 0.785 125 S HN 0.272 nan 8.310 nan 0.000 0.495 126 R N 0.807 121.368 120.500 0.101 0.000 2.235 126 R HA 0.151 4.491 4.340 0.000 0.000 0.213 126 R C 1.934 178.413 176.300 0.298 0.000 1.059 126 R CA 0.441 56.631 56.100 0.150 0.000 0.997 126 R CB -1.266 29.108 30.300 0.123 0.000 0.884 126 R HN 0.440 nan 8.270 nan 0.000 0.462 127 c N 0.112 118.946 118.600 0.390 0.000 2.481 127 c HA 0.127 4.697 4.570 0.000 0.000 0.275 127 c C 1.749 176.248 174.090 0.681 0.000 1.419 127 c CA -0.136 56.639 56.329 0.743 0.000 1.773 127 c CB -0.872 42.090 42.510 0.754 0.000 1.862 127 c HN 0.378 nan 8.230 nan 0.000 0.530 128 L N 1.254 122.612 121.223 0.225 0.000 2.834 128 L HA 0.010 4.350 4.340 0.000 0.000 0.252 128 L C 0.065 177.023 176.870 0.147 0.000 1.152 128 L CA 1.273 56.133 54.840 0.034 0.000 0.898 128 L CB -0.950 41.017 42.059 -0.153 0.000 1.078 128 L HN 0.558 nan 8.230 nan 0.000 0.439 129 E N 0.361 120.662 120.200 0.170 0.000 2.302 129 E HA 0.335 4.685 4.350 0.000 0.000 0.263 129 E C -1.187 175.239 176.600 -0.291 0.000 0.897 129 E CA -0.721 55.675 56.400 -0.007 0.000 0.809 129 E CB 2.168 31.875 29.700 0.011 0.000 1.270 129 E HN -0.053 nan 8.360 nan 0.000 0.410 130 L N 2.904 123.846 121.223 -0.468 0.000 2.410 130 L HA 0.164 4.504 4.340 0.000 0.000 0.273 130 L C 0.195 176.595 176.870 -0.784 0.000 1.144 130 L CA 0.764 55.021 54.840 -0.971 0.000 0.863 130 L CB 0.261 41.988 42.059 -0.553 0.000 1.140 130 L HN 0.461 nan 8.230 nan 0.000 0.463 131 Q N 1.849 120.968 119.800 -1.135 0.000 2.377 131 Q HA 0.581 4.921 4.340 0.000 0.000 0.271 131 Q C -1.096 174.787 176.000 -0.194 0.000 1.077 131 Q CA -0.772 54.764 55.803 -0.445 0.000 0.820 131 Q CB 2.456 31.105 28.738 -0.148 0.000 1.347 131 Q HN 0.682 nan 8.270 nan 0.000 0.444 132 c N 0.000 118.550 118.600 -0.083 0.000 2.653 132 c HA 0.000 4.570 4.570 0.000 0.000 0.325 132 c CA 0.000 56.313 56.329 -0.026 0.000 1.963 132 c CB 0.000 42.468 42.510 -0.069 0.000 2.134 132 c HN 0.000 nan 8.230 nan 0.000 0.568