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 3kid_1_U DATA FIRST_RESID 16 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RXVTYVcGGS LISPcWVISA THcFPKEDYI DATA SEQUENCE VYLGRSRLNS NTQGEMKFEV ENLILHKDYS AXAHHNDIAL LKIRRcAQPS DATA SEQUENCE RTIQTIALPS MYNDPQFGTS cEITGFGKEQ STDYLYPEQL KMTVVKLISH DATA SEQUENCE REcQHYYGSE VTTKMLcAAQ WKTDScQGDS GGPLVcSLQG RMTLTGIVSW DATA SEQUENCE GRXGcALDKP GVYTRVSHFL PWIRSHTK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.048 176.117 -0.115 0.000 1.063 16 I CA 0.000 61.228 61.300 -0.121 0.000 1.566 16 I CB 0.000 37.896 38.000 -0.173 0.000 1.214 17 I N 4.833 125.360 120.570 -0.072 0.000 2.416 17 I HA 0.531 4.697 4.170 -0.006 0.000 0.288 17 I C 1.303 177.378 176.117 -0.070 0.000 1.051 17 I CA 0.917 62.184 61.300 -0.055 0.000 1.375 17 I CB 0.415 38.406 38.000 -0.016 0.000 1.407 17 I HN 0.899 nan 8.210 nan 0.000 0.516 18 G N 4.966 113.718 108.800 -0.081 0.000 2.527 18 G HA2 0.058 4.014 3.960 -0.006 0.000 0.268 18 G HA3 0.058 4.014 3.960 -0.006 0.000 0.268 18 G C 0.463 175.276 174.900 -0.146 0.000 1.175 18 G CA 0.159 45.207 45.100 -0.087 0.000 0.962 18 G HN 1.639 nan 8.290 nan 0.000 0.560 19 G N -0.406 108.321 108.800 -0.122 0.000 2.552 19 G HA2 0.310 4.266 3.960 -0.006 0.000 0.265 19 G HA3 0.310 4.266 3.960 -0.006 0.000 0.265 19 G C 0.108 174.898 174.900 -0.182 0.000 1.234 19 G CA 1.762 46.772 45.100 -0.150 0.000 0.944 19 G HN 2.479 nan 8.290 nan 0.000 0.568 20 E N -1.580 118.476 120.200 -0.240 0.000 2.460 20 E HA 0.701 5.047 4.350 -0.006 0.000 0.277 20 E C -1.129 175.239 176.600 -0.387 0.000 1.010 20 E CA -1.171 55.092 56.400 -0.229 0.000 0.838 20 E CB 1.034 30.686 29.700 -0.079 0.000 1.448 20 E HN 0.414 nan 8.360 nan 0.000 0.462 21 F N 0.011 119.928 119.950 -0.056 0.000 2.380 21 F HA 0.630 5.153 4.527 -0.007 0.000 0.319 21 F C 0.977 176.730 175.800 -0.080 0.000 1.113 21 F CA 0.170 58.131 58.000 -0.066 0.000 1.056 21 F CB 1.965 40.942 39.000 -0.038 0.000 1.289 21 F HN 0.581 nan 8.300 nan 0.000 0.515 22 T N -1.172 113.440 114.554 0.097 0.000 2.653 22 T HA 0.574 4.921 4.350 -0.006 0.000 0.306 22 T C -1.176 173.521 174.700 -0.006 0.000 1.426 22 T CA -0.321 61.779 62.100 -0.000 0.000 1.008 22 T CB 0.955 69.765 68.868 -0.097 0.000 1.692 22 T HN 0.812 nan 8.240 nan 0.000 0.483 23 T N -0.125 114.405 114.554 -0.040 0.000 2.887 23 T HA 0.553 4.899 4.350 -0.006 0.000 0.292 23 T C 0.939 175.601 174.700 -0.063 0.000 1.087 23 T CA -0.563 61.524 62.100 -0.022 0.000 1.009 23 T CB 1.158 70.029 68.868 0.004 0.000 1.203 23 T HN 0.457 nan 8.240 nan 0.000 0.518 24 I N 0.755 121.312 120.570 -0.022 0.000 2.657 24 I HA -0.034 4.133 4.170 -0.006 0.000 0.261 24 I C 1.890 177.965 176.117 -0.071 0.000 1.212 24 I CA 1.367 62.648 61.300 -0.031 0.000 1.453 24 I CB -0.809 37.231 38.000 0.066 0.000 1.092 24 I HN 0.746 nan 8.210 nan 0.000 0.452 25 E N 0.432 120.605 120.200 -0.044 0.000 2.265 25 E HA -0.124 4.222 4.350 -0.006 0.000 0.196 25 E C 1.390 177.943 176.600 -0.080 0.000 0.996 25 E CA 0.838 57.215 56.400 -0.037 0.000 0.832 25 E CB -0.279 29.416 29.700 -0.008 0.000 0.756 25 E HN 0.512 nan 8.360 nan 0.000 0.491 26 N N 0.063 118.685 118.700 -0.130 0.000 2.280 26 N HA 0.022 4.759 4.740 -0.006 0.000 0.192 26 N C -0.058 175.244 175.510 -0.347 0.000 1.109 26 N CA 0.293 53.248 53.050 -0.159 0.000 0.855 26 N CB 0.830 39.247 38.487 -0.116 0.000 0.974 26 N HN 0.035 nan 8.380 nan 0.000 0.482 27 Q N -0.279 119.204 119.800 -0.528 0.000 2.855 27 Q HA 0.163 4.499 4.340 -0.006 0.000 0.297 27 Q C -2.112 173.340 176.000 -0.912 0.000 0.740 27 Q CA -0.842 54.287 55.803 -1.123 0.000 1.027 27 Q CB 1.404 29.686 28.738 -0.760 0.000 1.482 27 Q HN 0.130 nan 8.270 nan 0.000 0.373 28 P HA -0.162 nan 4.420 nan 0.000 0.225 28 P C 0.622 177.963 177.300 0.067 0.000 1.141 28 P CA 1.291 64.331 63.100 -0.099 0.000 0.774 28 P CB -0.260 31.487 31.700 0.079 0.000 0.760 29 W N -2.307 119.075 121.300 0.137 0.000 3.013 29 W HA 0.354 5.010 4.660 -0.007 0.000 0.280 29 W C 0.593 177.193 176.519 0.135 0.000 1.249 29 W CA -0.859 56.557 57.345 0.119 0.000 1.577 29 W CB -1.254 28.263 29.460 0.096 0.000 1.057 29 W HN -0.276 nan 8.180 nan 0.000 0.613 30 F N 3.338 123.162 119.950 -0.211 0.000 2.578 30 F HA 0.427 4.951 4.527 -0.006 0.000 0.376 30 F C 0.252 176.111 175.800 0.097 0.000 1.085 30 F CA -0.573 57.402 58.000 -0.041 0.000 1.260 30 F CB 0.537 39.418 39.000 -0.198 0.000 1.095 30 F HN 0.013 nan 8.300 nan 0.000 0.573 31 A N 5.080 127.368 122.820 -0.886 0.000 2.355 31 A HA 0.852 5.168 4.320 -0.006 0.000 0.324 31 A C -1.117 176.084 177.584 -0.639 0.000 1.117 31 A CA -0.389 51.349 52.037 -0.498 0.000 0.785 31 A CB 0.975 19.886 19.000 -0.147 0.000 1.254 31 A HN 1.245 nan 8.150 nan 0.000 0.453 32 A N 2.037 124.864 122.820 0.012 0.000 2.271 32 A HA 0.687 5.003 4.320 -0.006 0.000 0.317 32 A C -0.554 177.206 177.584 0.293 0.000 1.245 32 A CA -0.336 51.906 52.037 0.342 0.000 0.857 32 A CB 0.018 19.429 19.000 0.684 0.000 1.175 32 A HN 0.698 nan 8.150 nan 0.000 0.512 33 I N 2.744 123.317 120.570 0.005 0.000 2.378 33 I HA 0.438 4.604 4.170 -0.006 0.000 0.291 33 I C -0.854 175.156 176.117 -0.177 0.000 0.992 33 I CA -0.406 60.925 61.300 0.051 0.000 1.154 33 I CB 1.098 39.148 38.000 0.083 0.000 1.315 33 I HN 0.682 nan 8.210 nan 0.000 0.448 34 Y N 4.797 125.247 120.300 0.251 0.000 2.675 34 Y HA 0.731 5.277 4.550 -0.007 0.000 0.328 34 Y C 0.114 176.110 175.900 0.160 0.000 1.092 34 Y CA -0.952 57.267 58.100 0.199 0.000 1.190 34 Y CB 1.427 40.027 38.460 0.233 0.000 1.350 34 Y HN 0.384 nan 8.280 nan 0.000 0.525 35 R N 0.651 121.282 120.500 0.219 0.000 2.594 35 R HA 0.469 4.805 4.340 -0.006 0.000 0.265 35 R C -1.758 174.529 176.300 -0.022 0.000 1.070 35 R CA -0.816 55.258 56.100 -0.044 0.000 0.909 35 R CB 2.195 32.397 30.300 -0.163 0.000 1.243 35 R HN 0.945 nan 8.270 nan 0.000 0.455 39 T N 1.129 115.796 114.554 0.189 0.000 2.906 39 T HA 0.748 5.095 4.350 -0.006 0.000 0.295 39 T C -0.727 174.160 174.700 0.312 0.000 1.061 39 T CA -0.737 61.492 62.100 0.214 0.000 1.000 39 T CB 2.098 71.012 68.868 0.077 0.000 1.103 39 T HN 0.621 nan 8.240 nan 0.000 0.486 40 Y N 1.472 121.837 120.300 0.107 0.000 2.550 40 Y HA 0.409 4.955 4.550 -0.006 0.000 0.343 40 Y C 0.647 176.539 175.900 -0.013 0.000 1.245 40 Y CA 0.062 58.083 58.100 -0.132 0.000 1.462 40 Y CB 0.522 38.937 38.460 -0.074 0.000 1.340 40 Y HN 0.522 nan 8.280 nan 0.000 0.604 41 V N 1.534 121.007 119.914 -0.734 0.000 3.134 41 V HA 0.170 4.286 4.120 -0.006 0.000 0.222 41 V C -0.096 175.652 176.094 -0.576 0.000 1.247 41 V CA 0.428 62.477 62.300 -0.419 0.000 1.281 41 V CB 0.629 32.347 31.823 -0.175 0.000 1.169 41 V HN 0.823 nan 8.190 nan 0.000 0.512 42 c N -1.283 116.813 118.600 -0.839 0.000 3.295 42 c HA 0.689 5.255 4.570 -0.006 0.000 0.341 42 c C 0.576 174.513 174.090 -0.254 0.000 1.418 42 c CA -0.590 55.464 56.329 -0.458 0.000 1.240 42 c CB 0.878 43.155 42.510 -0.390 0.000 1.562 42 c HN 0.595 nan 8.230 nan 0.000 0.457 43 G N -0.341 108.521 108.800 0.103 0.000 2.543 43 G HA2 0.729 4.686 3.960 -0.006 0.000 0.290 43 G HA3 0.729 4.686 3.960 -0.006 0.000 0.290 43 G C -0.220 174.669 174.900 -0.019 0.000 1.310 43 G CA 0.287 45.495 45.100 0.179 0.000 1.025 43 G HN 1.498 nan 8.290 nan 0.000 0.502 44 G N -2.058 106.647 108.800 -0.158 0.000 2.601 44 G HA2 0.504 4.460 3.960 -0.006 0.000 0.291 44 G HA3 0.504 4.460 3.960 -0.006 0.000 0.291 44 G C -1.388 173.511 174.900 -0.002 0.000 1.456 44 G CA -0.307 44.768 45.100 -0.042 0.000 0.804 44 G HN 0.806 nan 8.290 nan 0.000 0.499 45 S N -0.241 115.529 115.700 0.117 0.000 2.659 45 S HA 0.388 4.854 4.470 -0.006 0.000 0.312 45 S C -0.588 174.123 174.600 0.185 0.000 1.114 45 S CA -0.481 57.862 58.200 0.239 0.000 1.063 45 S CB 1.526 64.897 63.200 0.285 0.000 0.996 45 S HN 0.742 nan 8.310 nan 0.000 0.478 46 L N 5.761 127.115 121.223 0.217 0.000 2.515 46 L HA 0.330 4.666 4.340 -0.006 0.000 0.281 46 L C 0.736 177.688 176.870 0.137 0.000 1.131 46 L CA 0.324 55.255 54.840 0.152 0.000 0.905 46 L CB -0.275 41.873 42.059 0.148 0.000 1.246 46 L HN 0.787 nan 8.230 nan 0.000 0.463 47 I N 1.289 121.925 120.570 0.111 0.000 3.793 47 I HA 0.335 4.502 4.170 -0.006 0.000 0.315 47 I C 0.253 176.416 176.117 0.076 0.000 1.275 47 I CA 0.205 61.545 61.300 0.067 0.000 1.214 47 I CB -0.434 37.602 38.000 0.059 0.000 1.018 47 I HN 0.624 nan 8.210 nan 0.000 0.439 48 S N -1.530 114.236 115.700 0.109 0.000 2.633 48 S HA 0.354 4.820 4.470 -0.006 0.000 0.271 48 S C -2.564 172.090 174.600 0.090 0.000 1.112 48 S CA -0.839 57.428 58.200 0.111 0.000 0.828 48 S CB 1.084 64.377 63.200 0.155 0.000 1.086 48 S HN -0.212 nan 8.310 nan 0.000 0.461 49 P HA -0.087 nan 4.420 nan 0.000 0.217 49 P C 0.830 178.076 177.300 -0.091 0.000 1.158 49 P CA 1.910 65.012 63.100 0.004 0.000 0.887 49 P CB -0.127 31.589 31.700 0.026 0.000 0.792 50 c N -4.734 113.819 118.600 -0.079 0.000 2.974 50 c HA 0.268 4.834 4.570 -0.006 0.000 0.282 50 c C 0.104 173.845 174.090 -0.581 0.000 1.292 50 c CA -0.663 55.459 56.329 -0.344 0.000 1.710 50 c CB -1.764 40.513 42.510 -0.388 0.000 2.036 50 c HN 0.213 nan 8.230 nan 0.000 0.629 51 W N -0.243 120.992 121.300 -0.108 0.000 2.839 51 W HA 0.608 5.265 4.660 -0.004 0.000 0.334 51 W C -0.884 175.592 176.519 -0.072 0.000 1.064 51 W CA -0.534 56.758 57.345 -0.088 0.000 1.236 51 W CB 1.117 30.543 29.460 -0.057 0.000 1.405 51 W HN -0.341 nan 8.180 nan 0.000 0.478 52 V N 5.388 125.401 119.914 0.165 0.000 2.448 52 V HA 0.432 4.548 4.120 -0.006 0.000 0.295 52 V C -0.313 175.876 176.094 0.159 0.000 1.025 52 V CA -1.038 61.327 62.300 0.107 0.000 0.859 52 V CB 1.618 33.443 31.823 0.004 0.000 0.988 52 V HN 0.512 nan 8.190 nan 0.000 0.431 53 I N 3.719 124.380 120.570 0.151 0.000 2.392 53 I HA 0.631 4.797 4.170 -0.006 0.000 0.295 53 I C 0.301 176.492 176.117 0.124 0.000 0.985 53 I CA 0.610 62.002 61.300 0.155 0.000 1.221 53 I CB 1.772 39.859 38.000 0.145 0.000 1.366 53 I HN 0.782 nan 8.210 nan 0.000 0.467 54 S N 4.505 120.280 115.700 0.125 0.000 3.121 54 S HA 0.834 5.300 4.470 -0.006 0.000 0.324 54 S C -1.238 173.386 174.600 0.039 0.000 1.192 54 S CA -0.329 57.930 58.200 0.097 0.000 0.937 54 S CB 1.421 64.717 63.200 0.161 0.000 1.336 54 S HN 0.700 nan 8.310 nan 0.000 0.664 55 A N 0.773 123.561 122.820 -0.053 0.000 2.324 55 A HA 0.609 4.925 4.320 -0.006 0.000 0.330 55 A C 0.900 178.350 177.584 -0.224 0.000 1.165 55 A CA -0.222 51.737 52.037 -0.130 0.000 0.813 55 A CB 0.677 19.614 19.000 -0.105 0.000 1.197 55 A HN 0.723 nan 8.150 nan 0.000 0.484 56 T N 1.240 115.676 114.554 -0.198 0.000 2.652 56 T HA -0.189 4.157 4.350 -0.006 0.000 0.267 56 T C 1.841 176.277 174.700 -0.441 0.000 1.039 56 T CA 2.111 64.047 62.100 -0.274 0.000 1.153 56 T CB -0.596 67.987 68.868 -0.476 0.000 0.863 56 T HN 0.922 nan 8.240 nan 0.000 0.428 57 H N 0.130 118.905 119.070 -0.492 0.000 2.501 57 H HA -0.132 4.420 4.556 -0.006 0.000 0.296 57 H C 1.878 177.010 175.328 -0.327 0.000 1.115 57 H CA 1.406 57.217 56.048 -0.396 0.000 1.242 57 H CB -1.077 28.407 29.762 -0.462 0.000 1.363 57 H HN 0.391 nan 8.280 nan 0.000 0.537 58 c N 0.341 118.311 118.600 -1.051 0.000 2.456 58 c HA 0.137 4.703 4.570 -0.006 0.000 0.279 58 c C 0.648 174.142 174.090 -0.993 0.000 1.427 58 c CA -0.039 55.605 56.329 -1.142 0.000 1.778 58 c CB -1.146 40.465 42.510 -1.498 0.000 1.842 58 c HN 0.344 nan 8.230 nan 0.000 0.531 59 F N 0.261 120.065 119.950 -0.244 0.000 2.679 59 F HA 0.555 5.078 4.527 -0.008 0.000 0.341 59 F C -1.611 174.145 175.800 -0.073 0.000 1.095 59 F CA -1.650 56.258 58.000 -0.153 0.000 1.004 59 F CB 0.160 38.978 39.000 -0.303 0.000 1.388 59 F HN -0.194 nan 8.300 nan 0.000 0.505 60 P HA 0.264 nan 4.420 nan 0.000 0.404 60 P C -0.751 176.629 177.300 0.133 0.000 1.357 60 P CA 0.046 63.233 63.100 0.144 0.000 1.667 60 P CB 1.554 33.304 31.700 0.084 0.000 1.729 61 K N 0.649 121.165 120.400 0.194 0.000 2.531 61 K HA 0.247 4.564 4.320 -0.006 0.000 0.265 61 K C 0.720 177.443 176.600 0.205 0.000 1.045 61 K CA -0.361 56.008 56.287 0.136 0.000 1.040 61 K CB 0.668 33.212 32.500 0.073 0.000 1.436 61 K HN -0.379 nan 8.250 nan 0.000 0.571 62 E N 0.126 120.348 120.200 0.036 0.000 3.315 62 E HA -0.310 4.036 4.350 -0.006 0.000 0.265 62 E C 0.521 177.091 176.600 -0.049 0.000 0.818 62 E CA 1.955 58.353 56.400 -0.004 0.000 0.806 62 E CB -0.911 28.782 29.700 -0.012 0.000 1.413 62 E HN 0.586 nan 8.360 nan 0.000 0.463 63 D N -1.101 119.223 120.400 -0.126 0.000 2.355 63 D HA 0.004 4.641 4.640 -0.006 0.000 0.206 63 D C 0.508 176.561 176.300 -0.411 0.000 1.010 63 D CA 0.295 54.109 54.000 -0.309 0.000 0.875 63 D CB 0.057 40.573 40.800 -0.474 0.000 0.966 63 D HN 0.249 nan 8.370 nan 0.000 0.512 64 Y N 0.615 120.928 120.300 0.021 0.000 2.299 64 Y HA 0.390 4.940 4.550 0.000 0.000 0.326 64 Y C 0.698 176.628 175.900 0.049 0.000 1.164 64 Y CA -0.308 57.820 58.100 0.046 0.000 1.234 64 Y CB 1.206 39.660 38.460 -0.010 0.000 1.219 64 Y HN -0.316 nan 8.280 nan 0.000 0.497 65 I N 3.174 123.901 120.570 0.261 0.000 2.498 65 I HA 0.441 4.607 4.170 -0.006 0.000 0.290 65 I C -1.127 175.152 176.117 0.270 0.000 1.032 65 I CA -0.921 60.487 61.300 0.181 0.000 1.073 65 I CB 1.736 39.844 38.000 0.180 0.000 1.251 65 I HN 0.249 nan 8.210 nan 0.000 0.426 66 V N 6.161 126.161 119.914 0.143 0.000 2.628 66 V HA 0.483 4.599 4.120 -0.006 0.000 0.306 66 V C -1.100 175.087 176.094 0.155 0.000 1.045 66 V CA -0.712 61.720 62.300 0.220 0.000 0.905 66 V CB 2.058 33.974 31.823 0.155 0.000 0.997 66 V HN 0.443 nan 8.190 nan 0.000 0.436 67 Y N 3.291 123.795 120.300 0.341 0.000 2.536 67 Y HA 0.770 5.316 4.550 -0.007 0.000 0.347 67 Y C -0.206 175.875 175.900 0.300 0.000 1.000 67 Y CA -0.757 57.538 58.100 0.325 0.000 1.051 67 Y CB 2.084 40.737 38.460 0.322 0.000 1.259 67 Y HN 0.374 nan 8.280 nan 0.000 0.468 68 L N 0.497 122.012 121.223 0.486 0.000 2.371 68 L HA 0.588 4.924 4.340 -0.006 0.000 0.262 68 L C 0.571 177.629 176.870 0.315 0.000 1.006 68 L CA -0.849 54.205 54.840 0.356 0.000 0.818 68 L CB 2.265 44.551 42.059 0.377 0.000 1.354 68 L HN 0.879 nan 8.230 nan 0.000 0.415 69 G N 1.339 110.286 108.800 0.244 0.000 2.179 69 G HA2 -0.308 3.648 3.960 -0.006 0.000 0.257 69 G HA3 -0.308 3.648 3.960 -0.006 0.000 0.257 69 G C 0.152 175.176 174.900 0.207 0.000 1.010 69 G CA 0.512 45.730 45.100 0.196 0.000 0.736 69 G HN 0.612 nan 8.290 nan 0.000 0.513 70 R N -0.061 120.603 120.500 0.274 0.000 2.265 70 R HA 0.628 4.965 4.340 -0.006 0.000 0.319 70 R C 1.180 177.679 176.300 0.330 0.000 1.006 70 R CA 0.162 56.425 56.100 0.271 0.000 0.880 70 R CB 0.751 31.226 30.300 0.292 0.000 1.077 70 R HN 0.042 nan 8.270 nan 0.000 0.454 71 S N 3.053 118.903 115.700 0.251 0.000 2.511 71 S HA 0.245 4.712 4.470 -0.006 0.000 0.214 71 S C 0.048 174.883 174.600 0.391 0.000 0.997 71 S CA 0.002 58.353 58.200 0.251 0.000 0.908 71 S CB 0.310 63.585 63.200 0.125 0.000 0.803 71 S HN 0.533 nan 8.310 nan 0.000 0.504 72 R N 0.420 121.099 120.500 0.298 0.000 2.750 72 R HA 0.415 4.751 4.340 -0.006 0.000 0.281 72 R C 0.446 176.619 176.300 -0.212 0.000 0.972 72 R CA -0.597 55.580 56.100 0.128 0.000 0.912 72 R CB 1.202 31.520 30.300 0.030 0.000 1.187 72 R HN 0.052 nan 8.270 nan 0.000 0.464 73 L N 1.279 122.161 121.223 -0.569 0.000 2.027 73 L HA -0.046 4.290 4.340 -0.006 0.000 0.206 73 L C 0.425 177.132 176.870 -0.273 0.000 1.074 73 L CA 1.615 56.016 54.840 -0.731 0.000 0.745 73 L CB 0.083 41.706 42.059 -0.726 0.000 0.898 73 L HN 0.661 nan 8.230 nan 0.000 0.433 74 N N -0.297 118.284 118.700 -0.200 0.000 2.291 74 N HA 0.090 4.826 4.740 -0.006 0.000 0.244 74 N C -0.696 174.729 175.510 -0.142 0.000 1.216 74 N CA 0.153 53.111 53.050 -0.153 0.000 0.879 74 N CB 1.010 39.432 38.487 -0.108 0.000 1.167 74 N HN 0.222 nan 8.380 nan 0.000 0.515 75 S N -0.582 115.030 115.700 -0.145 0.000 2.579 75 S HA 0.442 4.908 4.470 -0.006 0.000 0.272 75 S C -0.814 173.714 174.600 -0.121 0.000 1.141 75 S CA -0.996 57.137 58.200 -0.112 0.000 0.843 75 S CB 1.955 65.112 63.200 -0.073 0.000 1.122 75 S HN -0.063 nan 8.310 nan 0.000 0.468 76 N N 0.943 119.585 118.700 -0.096 0.000 2.483 76 N HA 0.439 5.175 4.740 -0.006 0.000 0.269 76 N C -0.774 174.719 175.510 -0.028 0.000 1.209 76 N CA -0.011 52.991 53.050 -0.079 0.000 0.969 76 N CB 1.113 39.568 38.487 -0.052 0.000 1.173 76 N HN 0.693 nan 8.380 nan 0.000 0.475 77 T N 0.922 115.477 114.554 0.001 0.000 2.792 77 T HA 0.121 4.467 4.350 -0.006 0.000 0.280 77 T C 0.195 174.919 174.700 0.039 0.000 0.990 77 T CA -0.548 61.571 62.100 0.033 0.000 0.960 77 T CB 1.346 70.255 68.868 0.069 0.000 0.939 77 T HN 0.311 nan 8.240 nan 0.000 0.439 78 Q N 1.697 121.515 119.800 0.031 0.000 2.264 78 Q HA 0.269 4.605 4.340 -0.006 0.000 0.296 78 Q C 1.177 177.204 176.000 0.044 0.000 1.103 78 Q CA 1.371 57.192 55.803 0.030 0.000 0.967 78 Q CB -0.365 28.387 28.738 0.023 0.000 1.090 78 Q HN 1.130 nan 8.270 nan 0.000 0.379 79 G N 3.002 111.831 108.800 0.047 0.000 2.201 79 G HA2 -0.242 3.715 3.960 -0.006 0.000 0.212 79 G HA3 -0.242 3.715 3.960 -0.006 0.000 0.212 79 G C -0.384 174.565 174.900 0.082 0.000 0.994 79 G CA 0.054 45.189 45.100 0.058 0.000 0.644 79 G HN 0.698 nan 8.290 nan 0.000 0.508 80 E N 0.705 120.967 120.200 0.103 0.000 2.422 80 E HA 0.609 4.955 4.350 -0.006 0.000 0.260 80 E C 0.416 177.087 176.600 0.118 0.000 1.108 80 E CA 0.061 56.557 56.400 0.161 0.000 0.943 80 E CB 0.616 30.448 29.700 0.219 0.000 0.961 80 E HN 0.371 nan 8.360 nan 0.000 0.443 81 M N 1.360 121.025 119.600 0.110 0.000 2.456 81 M HA 0.285 4.761 4.480 -0.006 0.000 0.324 81 M C -0.443 175.605 176.300 -0.420 0.000 1.124 81 M CA -0.803 54.380 55.300 -0.195 0.000 0.959 81 M CB 2.188 34.638 32.600 -0.250 0.000 1.692 81 M HN 0.459 nan 8.290 nan 0.000 0.444 82 K N 2.798 122.768 120.400 -0.716 0.000 2.206 82 K HA 0.667 4.983 4.320 -0.006 0.000 0.264 82 K C -1.947 174.108 176.600 -0.909 0.000 0.967 82 K CA -0.221 55.559 56.287 -0.845 0.000 0.844 82 K CB 0.998 33.127 32.500 -0.618 0.000 1.099 82 K HN 0.489 nan 8.250 nan 0.000 0.441 83 F N 1.462 121.239 119.950 -0.289 0.000 2.588 83 F HA 0.357 4.879 4.527 -0.008 0.000 0.314 83 F C 0.417 176.130 175.800 -0.145 0.000 1.069 83 F CA -0.981 56.916 58.000 -0.171 0.000 0.931 83 F CB 1.665 40.587 39.000 -0.131 0.000 1.260 83 F HN 0.378 nan 8.300 nan 0.000 0.465 84 E N 0.585 120.838 120.200 0.089 0.000 2.292 84 E HA 0.464 4.810 4.350 -0.006 0.000 0.258 84 E C -0.974 175.635 176.600 0.015 0.000 1.115 84 E CA -0.655 55.761 56.400 0.028 0.000 0.929 84 E CB 2.095 31.794 29.700 -0.002 0.000 1.161 84 E HN 0.242 nan 8.360 nan 0.000 0.453 85 V N 1.949 121.861 119.914 -0.003 0.000 2.294 85 V HA 0.054 4.170 4.120 -0.006 0.000 0.272 85 V C 1.414 177.459 176.094 -0.082 0.000 1.027 85 V CA -0.095 62.168 62.300 -0.061 0.000 0.823 85 V CB 0.919 32.714 31.823 -0.047 0.000 1.030 85 V HN 0.688 nan 8.190 nan 0.000 0.457 86 E N 4.035 124.155 120.200 -0.133 0.000 2.106 86 E HA -0.094 4.252 4.350 -0.006 0.000 0.192 86 E C 0.084 176.615 176.600 -0.114 0.000 0.984 86 E CA 1.003 57.328 56.400 -0.126 0.000 0.806 86 E CB 0.296 29.888 29.700 -0.179 0.000 0.750 86 E HN 0.847 nan 8.360 nan 0.000 0.458 87 N N -0.662 117.947 118.700 -0.152 0.000 2.371 87 N HA 0.248 4.984 4.740 -0.006 0.000 0.280 87 N C -2.023 173.421 175.510 -0.111 0.000 1.084 87 N CA -0.546 52.447 53.050 -0.094 0.000 0.892 87 N CB 1.999 40.464 38.487 -0.036 0.000 1.653 87 N HN -0.093 nan 8.380 nan 0.000 0.480 88 L N 2.943 124.102 121.223 -0.107 0.000 2.313 88 L HA 0.585 4.921 4.340 -0.006 0.000 0.273 88 L C -1.419 175.395 176.870 -0.093 0.000 1.028 88 L CA -0.390 54.334 54.840 -0.192 0.000 0.871 88 L CB 0.230 42.111 42.059 -0.297 0.000 1.242 88 L HN 0.567 nan 8.230 nan 0.000 0.434 89 I N 5.925 126.481 120.570 -0.025 0.000 2.312 89 I HA 0.278 4.444 4.170 -0.006 0.000 0.291 89 I C -0.443 175.725 176.117 0.084 0.000 1.031 89 I CA -0.322 60.987 61.300 0.015 0.000 1.293 89 I CB 0.728 38.716 38.000 -0.020 0.000 1.403 89 I HN 0.421 nan 8.210 nan 0.000 0.484 90 L N 5.520 126.793 121.223 0.082 0.000 2.325 90 L HA 0.418 4.754 4.340 -0.006 0.000 0.278 90 L C 0.004 176.996 176.870 0.204 0.000 1.023 90 L CA -0.995 53.912 54.840 0.111 0.000 0.811 90 L CB 1.313 43.382 42.059 0.016 0.000 1.249 90 L HN 0.509 nan 8.230 nan 0.000 0.431 91 H N 1.933 121.050 119.070 0.078 0.000 2.897 91 H HA 0.021 4.573 4.556 -0.007 0.000 0.347 91 H C 0.560 175.954 175.328 0.110 0.000 1.068 91 H CA 0.636 56.706 56.048 0.036 0.000 1.426 91 H CB 0.939 30.475 29.762 -0.377 0.000 1.410 91 H HN 0.450 nan 8.280 nan 0.000 0.597 92 K N 2.612 122.867 120.400 -0.242 0.000 2.365 92 K HA -0.031 4.285 4.320 -0.006 0.000 0.197 92 K C 0.067 176.697 176.600 0.050 0.000 1.042 92 K CA 0.664 56.922 56.287 -0.048 0.000 0.987 92 K CB 0.537 33.023 32.500 -0.023 0.000 0.779 92 K HN 0.642 nan 8.250 nan 0.000 0.484 93 D N 0.136 120.620 120.400 0.141 0.000 2.388 93 D HA -0.034 4.602 4.640 -0.006 0.000 0.221 93 D C -0.327 176.173 176.300 0.333 0.000 1.133 93 D CA -0.146 54.019 54.000 0.274 0.000 0.831 93 D CB -0.151 40.852 40.800 0.338 0.000 0.962 93 D HN 0.075 nan 8.370 nan 0.000 0.502 94 Y N 2.653 123.083 120.300 0.217 0.000 2.712 94 Y HA 0.012 4.558 4.550 -0.005 0.000 0.333 94 Y C 0.663 176.609 175.900 0.077 0.000 1.225 94 Y CA -0.185 57.993 58.100 0.131 0.000 1.499 94 Y CB 0.393 38.908 38.460 0.091 0.000 1.288 94 Y HN -0.126 nan 8.280 nan 0.000 0.575 95 S N 3.948 119.314 115.700 -0.557 0.000 2.667 95 S HA 0.999 5.465 4.470 -0.006 0.000 0.292 95 S C -0.911 173.199 174.600 -0.817 0.000 1.126 95 S CA -0.476 57.321 58.200 -0.670 0.000 0.881 95 S CB 1.868 64.863 63.200 -0.342 0.000 1.132 95 S HN 1.107 nan 8.310 nan 0.000 0.492 99 H N 0.732 119.185 119.070 -1.028 0.000 2.473 99 H HA 0.584 5.137 4.556 -0.006 0.000 0.327 99 H C -0.573 174.564 175.328 -0.318 0.000 1.105 99 H CA -0.251 55.491 56.048 -0.509 0.000 1.280 99 H CB 0.640 30.252 29.762 -0.249 0.000 1.450 99 H HN 0.474 nan 8.280 nan 0.000 0.492 100 H N 2.951 121.935 119.070 -0.144 0.000 2.495 100 H HA 0.112 4.664 4.556 -0.007 0.000 0.348 100 H C -0.007 175.350 175.328 0.048 0.000 1.113 100 H CA -0.885 55.137 56.048 -0.042 0.000 1.195 100 H CB 1.339 31.057 29.762 -0.075 0.000 1.521 100 H HN 0.809 nan 8.280 nan 0.000 0.509 101 N N 2.213 121.011 118.700 0.163 0.000 2.696 101 N HA -0.194 4.542 4.740 -0.006 0.000 0.256 101 N C -0.697 174.776 175.510 -0.062 0.000 1.031 101 N CA 0.595 53.612 53.050 -0.054 0.000 0.730 101 N CB -0.788 37.625 38.487 -0.123 0.000 0.894 101 N HN 0.646 nan 8.380 nan 0.000 0.544 102 D N 1.237 121.612 120.400 -0.042 0.000 2.558 102 D HA 0.402 5.038 4.640 -0.006 0.000 0.221 102 D C -0.047 176.115 176.300 -0.230 0.000 1.143 102 D CA -0.028 53.980 54.000 0.014 0.000 1.010 102 D CB -0.154 40.736 40.800 0.150 0.000 1.068 102 D HN 0.483 nan 8.370 nan 0.000 0.511 103 I N 1.100 121.451 120.570 -0.365 0.000 2.571 103 I HA 0.601 4.767 4.170 -0.006 0.000 0.289 103 I C -1.666 174.319 176.117 -0.219 0.000 1.115 103 I CA -0.539 60.501 61.300 -0.435 0.000 1.045 103 I CB 1.504 38.944 38.000 -0.934 0.000 1.238 103 I HN 0.208 nan 8.210 nan 0.000 0.424 104 A N 7.689 130.520 122.820 0.019 0.000 2.413 104 A HA 0.868 5.184 4.320 -0.006 0.000 0.307 104 A C -1.781 175.954 177.584 0.251 0.000 1.087 104 A CA -0.601 51.549 52.037 0.189 0.000 0.750 104 A CB 1.740 20.868 19.000 0.214 0.000 1.296 104 A HN 0.679 nan 8.150 nan 0.000 0.423 105 L N 1.903 123.271 121.223 0.242 0.000 2.343 105 L HA 0.429 4.765 4.340 -0.006 0.000 0.278 105 L C -1.490 175.481 176.870 0.168 0.000 0.996 105 L CA -0.556 54.426 54.840 0.237 0.000 0.831 105 L CB 1.594 43.767 42.059 0.190 0.000 1.232 105 L HN 0.555 nan 8.230 nan 0.000 0.413 106 L N 4.154 125.433 121.223 0.093 0.000 2.280 106 L HA 0.375 4.712 4.340 -0.006 0.000 0.287 106 L C 0.022 176.756 176.870 -0.227 0.000 1.023 106 L CA -0.343 54.432 54.840 -0.107 0.000 0.819 106 L CB 1.226 43.160 42.059 -0.209 0.000 1.212 106 L HN 0.297 nan 8.230 nan 0.000 0.420 107 K N 5.098 125.212 120.400 -0.476 0.000 2.316 107 K HA 0.477 4.794 4.320 -0.006 0.000 0.289 107 K C -0.613 175.655 176.600 -0.554 0.000 1.070 107 K CA -0.109 55.593 56.287 -0.974 0.000 0.928 107 K CB 0.166 32.090 32.500 -0.959 0.000 1.039 107 K HN 0.564 nan 8.250 nan 0.000 0.480 108 I N 1.466 121.704 120.570 -0.553 0.000 2.377 108 I HA 0.615 4.781 4.170 -0.006 0.000 0.293 108 I C -0.372 175.592 176.117 -0.256 0.000 0.987 108 I CA -0.905 60.172 61.300 -0.372 0.000 1.185 108 I CB 1.724 39.405 38.000 -0.531 0.000 1.341 108 I HN 0.589 nan 8.210 nan 0.000 0.455 109 R N 4.873 125.350 120.500 -0.039 0.000 2.774 109 R HA 0.525 4.861 4.340 -0.006 0.000 0.272 109 R C -0.618 175.785 176.300 0.171 0.000 1.000 109 R CA -0.828 55.308 56.100 0.061 0.000 0.906 109 R CB 1.881 32.160 30.300 -0.034 0.000 1.227 109 R HN 0.818 nan 8.270 nan 0.000 0.468 110 R N 0.659 121.184 120.500 0.043 0.000 2.317 110 R HA -0.246 4.090 4.340 -0.006 0.000 0.300 110 R C -0.002 176.374 176.300 0.128 0.000 0.973 110 R CA 0.914 57.053 56.100 0.065 0.000 1.039 110 R CB -0.276 30.063 30.300 0.065 0.000 0.795 110 R HN 0.600 nan 8.270 nan 0.000 0.431 111 c N 0.584 119.226 118.600 0.070 0.000 2.672 111 c HA 0.517 5.083 4.570 -0.006 0.000 0.317 111 c C 0.986 175.151 174.090 0.125 0.000 2.142 111 c CA -0.328 56.000 56.329 -0.001 0.000 1.910 111 c CB 0.264 42.712 42.510 -0.103 0.000 1.919 111 c HN 0.841 nan 8.230 nan 0.000 0.515 112 A N 0.112 122.883 122.820 -0.082 0.000 2.354 112 A HA 0.466 4.782 4.320 -0.006 0.000 0.269 112 A C -0.515 177.139 177.584 0.117 0.000 1.109 112 A CA -0.030 52.060 52.037 0.088 0.000 0.800 112 A CB 0.022 18.956 19.000 -0.110 0.000 1.045 112 A HN 0.825 nan 8.150 nan 0.000 0.489 113 Q N 2.002 121.903 119.800 0.169 0.000 2.333 113 Q HA 0.362 4.698 4.340 -0.006 0.000 0.265 113 Q C -2.528 173.539 176.000 0.111 0.000 0.989 113 Q CA -1.829 54.043 55.803 0.115 0.000 0.842 113 Q CB 1.328 30.128 28.738 0.104 0.000 1.262 113 Q HN 0.476 nan 8.270 nan 0.000 0.451 114 P HA -0.094 nan 4.420 nan 0.000 0.264 114 P C -0.686 176.668 177.300 0.090 0.000 1.183 114 P CA 0.530 63.687 63.100 0.095 0.000 0.763 114 P CB 0.713 32.462 31.700 0.081 0.000 0.807 115 S N 1.917 117.674 115.700 0.096 0.000 2.819 115 S HA 0.421 4.887 4.470 -0.006 0.000 0.299 115 S C 0.851 175.501 174.600 0.083 0.000 1.192 115 S CA -0.845 57.405 58.200 0.084 0.000 0.847 115 S CB 1.362 64.615 63.200 0.087 0.000 1.224 115 S HN 0.286 nan 8.310 nan 0.000 0.537 116 R N -0.048 120.494 120.500 0.070 0.000 2.148 116 R HA 0.015 4.351 4.340 -0.006 0.000 0.223 116 R C 1.396 177.736 176.300 0.067 0.000 1.088 116 R CA 1.842 57.980 56.100 0.064 0.000 0.985 116 R CB -0.483 29.847 30.300 0.051 0.000 0.880 116 R HN 0.859 nan 8.270 nan 0.000 0.451 117 T N -2.638 111.960 114.554 0.074 0.000 3.129 117 T HA 0.371 4.717 4.350 -0.006 0.000 0.267 117 T C 0.384 175.144 174.700 0.100 0.000 1.018 117 T CA -0.392 61.752 62.100 0.074 0.000 0.903 117 T CB 0.111 69.024 68.868 0.074 0.000 1.067 117 T HN -0.028 nan 8.240 nan 0.000 0.549 118 I N 1.303 121.944 120.570 0.117 0.000 2.586 118 I HA 0.524 4.691 4.170 -0.006 0.000 0.288 118 I C -1.316 174.896 176.117 0.158 0.000 1.147 118 I CA -0.753 60.636 61.300 0.147 0.000 1.047 118 I CB 2.140 40.236 38.000 0.159 0.000 1.244 118 I HN 0.041 nan 8.210 nan 0.000 0.429 119 Q N 2.789 122.712 119.800 0.206 0.000 2.578 119 Q HA 0.404 4.740 4.340 -0.006 0.000 0.284 119 Q C -0.731 175.436 176.000 0.278 0.000 0.960 119 Q CA -0.637 55.298 55.803 0.220 0.000 0.809 119 Q CB 2.744 31.628 28.738 0.243 0.000 1.462 119 Q HN 0.820 nan 8.270 nan 0.000 0.392 120 T N -1.946 112.721 114.554 0.189 0.000 2.881 120 T HA 0.789 5.135 4.350 -0.006 0.000 0.278 120 T C -0.026 174.689 174.700 0.025 0.000 0.982 120 T CA -0.608 61.578 62.100 0.142 0.000 0.989 120 T CB 1.018 69.930 68.868 0.074 0.000 1.058 120 T HN 0.463 nan 8.240 nan 0.000 0.529 121 I N 0.936 121.422 120.570 -0.141 0.000 2.530 121 I HA 0.699 4.865 4.170 -0.006 0.000 0.297 121 I C -0.027 175.935 176.117 -0.258 0.000 1.011 121 I CA -0.853 60.167 61.300 -0.465 0.000 1.107 121 I CB 1.404 38.789 38.000 -1.025 0.000 1.285 121 I HN 1.051 nan 8.210 nan 0.000 0.436 122 A N 7.202 129.877 122.820 -0.243 0.000 2.322 122 A HA 0.669 4.985 4.320 -0.006 0.000 0.269 122 A C -0.472 177.043 177.584 -0.114 0.000 1.094 122 A CA -0.518 51.439 52.037 -0.134 0.000 0.807 122 A CB 0.230 19.167 19.000 -0.104 0.000 1.047 122 A HN 0.765 nan 8.150 nan 0.000 0.487 123 L N 1.516 122.705 121.223 -0.057 0.000 2.439 123 L HA 0.403 4.739 4.340 -0.006 0.000 0.259 123 L C -1.970 174.890 176.870 -0.016 0.000 1.129 123 L CA -1.886 52.940 54.840 -0.024 0.000 0.803 123 L CB 0.598 42.662 42.059 0.008 0.000 1.161 123 L HN 0.466 nan 8.230 nan 0.000 0.462 124 P HA 0.201 nan 4.420 nan 0.000 0.277 124 P C -1.109 176.205 177.300 0.024 0.000 1.271 124 P CA -0.615 62.492 63.100 0.011 0.000 0.795 124 P CB 0.618 32.334 31.700 0.027 0.000 1.101 125 S N 0.361 116.077 115.700 0.026 0.000 2.576 125 S HA 0.276 4.742 4.470 -0.006 0.000 0.276 125 S C 0.602 175.240 174.600 0.063 0.000 1.339 125 S CA -0.597 57.624 58.200 0.036 0.000 1.039 125 S CB -0.275 62.942 63.200 0.028 0.000 0.902 125 S HN 0.468 nan 8.310 nan 0.000 0.516 126 M N 1.487 121.137 119.600 0.083 0.000 2.235 126 M HA 0.102 4.578 4.480 -0.006 0.000 0.336 126 M C -0.593 175.833 176.300 0.209 0.000 1.146 126 M CA 0.305 55.688 55.300 0.139 0.000 1.018 126 M CB -0.825 31.883 32.600 0.181 0.000 1.694 126 M HN 0.700 nan 8.290 nan 0.000 0.451 127 Y N -0.951 119.335 120.300 -0.023 0.000 4.047 127 Y HA -0.272 4.275 4.550 -0.006 0.000 0.213 127 Y C 0.100 176.038 175.900 0.062 0.000 1.112 127 Y CA 1.467 59.555 58.100 -0.019 0.000 1.644 127 Y CB -2.019 36.356 38.460 -0.142 0.000 1.519 127 Y HN 0.869 nan 8.280 nan 0.000 0.624 128 N N 1.883 120.671 118.700 0.146 0.000 2.469 128 N HA 0.218 4.954 4.740 -0.006 0.000 0.253 128 N C -1.139 174.410 175.510 0.065 0.000 0.970 128 N CA -0.222 52.883 53.050 0.091 0.000 0.940 128 N CB 0.798 39.318 38.487 0.055 0.000 1.128 128 N HN 0.123 nan 8.380 nan 0.000 0.503 129 D N 2.607 123.034 120.400 0.046 0.000 2.575 129 D HA 0.449 5.085 4.640 -0.006 0.000 0.236 129 D C -2.262 173.988 176.300 -0.084 0.000 1.075 129 D CA -1.103 52.905 54.000 0.013 0.000 0.860 129 D CB 2.014 42.861 40.800 0.077 0.000 1.475 129 D HN 0.290 nan 8.370 nan 0.000 0.474 130 P HA 0.052 nan 4.420 nan 0.000 0.270 130 P C 0.005 177.110 177.300 -0.325 0.000 1.223 130 P CA -0.240 62.773 63.100 -0.145 0.000 0.785 130 P CB 0.473 32.123 31.700 -0.085 0.000 0.923 131 Q N 1.145 120.748 119.800 -0.329 0.000 2.492 131 Q HA 0.173 4.509 4.340 -0.006 0.000 0.238 131 Q C -0.817 174.899 176.000 -0.472 0.000 1.045 131 Q CA -0.105 55.384 55.803 -0.523 0.000 0.934 131 Q CB 0.041 28.613 28.738 -0.277 0.000 1.276 131 Q HN 0.290 nan 8.270 nan 0.000 0.521 132 F N -0.084 119.859 119.950 -0.012 0.000 2.427 132 F HA 0.440 4.963 4.527 -0.007 0.000 0.352 132 F C 1.419 177.201 175.800 -0.031 0.000 1.100 132 F CA 0.705 58.692 58.000 -0.021 0.000 1.191 132 F CB 1.217 40.208 39.000 -0.015 0.000 1.128 132 F HN 0.927 nan 8.300 nan 0.000 0.533 133 G N 1.297 110.174 108.800 0.129 0.000 2.255 133 G HA2 -0.214 3.742 3.960 -0.006 0.000 0.196 133 G HA3 -0.214 3.742 3.960 -0.006 0.000 0.196 133 G C 0.140 175.043 174.900 0.004 0.000 0.998 133 G CA -0.404 44.721 45.100 0.041 0.000 0.656 133 G HN 0.627 nan 8.290 nan 0.000 0.490 134 T N 1.861 116.416 114.554 0.003 0.000 2.900 134 T HA 0.476 4.822 4.350 -0.006 0.000 0.307 134 T C 0.530 175.215 174.700 -0.026 0.000 1.065 134 T CA 0.825 62.911 62.100 -0.022 0.000 1.105 134 T CB 1.296 70.142 68.868 -0.036 0.000 0.979 134 T HN 0.245 nan 8.240 nan 0.000 0.544 135 S N 1.425 117.105 115.700 -0.033 0.000 2.422 135 S HA 0.456 4.922 4.470 -0.006 0.000 0.298 135 S C -0.134 174.442 174.600 -0.040 0.000 1.118 135 S CA -0.804 57.373 58.200 -0.040 0.000 1.083 135 S CB 0.063 63.241 63.200 -0.037 0.000 0.971 135 S HN 0.743 nan 8.310 nan 0.000 0.478 136 c N 2.461 121.028 118.600 -0.055 0.000 2.719 136 c HA 0.714 5.280 4.570 -0.006 0.000 0.327 136 c C -0.018 174.039 174.090 -0.056 0.000 1.238 136 c CA -1.090 55.205 56.329 -0.057 0.000 1.727 136 c CB 1.218 43.671 42.510 -0.094 0.000 2.256 136 c HN 0.912 nan 8.230 nan 0.000 0.489 137 E N 1.280 121.462 120.200 -0.029 0.000 2.199 137 E HA 0.750 5.096 4.350 -0.006 0.000 0.269 137 E C -1.255 175.339 176.600 -0.010 0.000 0.899 137 E CA -0.448 55.939 56.400 -0.021 0.000 0.772 137 E CB 1.306 31.009 29.700 0.005 0.000 1.155 137 E HN 0.712 nan 8.360 nan 0.000 0.408 138 I N -0.484 120.072 120.570 -0.024 0.000 2.562 138 I HA 0.611 4.777 4.170 -0.006 0.000 0.301 138 I C -0.644 175.443 176.117 -0.050 0.000 1.003 138 I CA -0.759 60.549 61.300 0.014 0.000 1.127 138 I CB 2.188 40.230 38.000 0.068 0.000 1.304 138 I HN 0.368 nan 8.210 nan 0.000 0.446 139 T N 2.861 117.377 114.554 -0.063 0.000 2.900 139 T HA 0.863 5.210 4.350 -0.006 0.000 0.295 139 T C -0.158 174.315 174.700 -0.378 0.000 1.044 139 T CA -0.684 61.246 62.100 -0.283 0.000 0.995 139 T CB 1.899 70.537 68.868 -0.383 0.000 1.072 139 T HN 1.226 nan 8.240 nan 0.000 0.473 140 G N 0.294 108.716 108.800 -0.630 0.000 2.316 140 G HA2 0.427 4.383 3.960 -0.006 0.000 0.296 140 G HA3 0.427 4.383 3.960 -0.006 0.000 0.296 140 G C -1.404 173.172 174.900 -0.540 0.000 1.399 140 G CA -0.740 44.041 45.100 -0.532 0.000 0.833 140 G HN 0.482 nan 8.290 nan 0.000 0.565 141 F N 1.555 121.392 119.950 -0.188 0.000 2.684 141 F HA 0.435 4.959 4.527 -0.005 0.000 0.298 141 F C 1.591 177.188 175.800 -0.339 0.000 1.120 141 F CA -0.185 57.653 58.000 -0.271 0.000 1.332 141 F CB 0.753 39.460 39.000 -0.490 0.000 0.986 141 F HN 0.626 nan 8.300 nan 0.000 0.524 142 G N 0.335 109.021 108.800 -0.191 0.000 2.599 142 G HA2 0.209 4.165 3.960 -0.006 0.000 0.264 142 G HA3 0.209 4.165 3.960 -0.006 0.000 0.264 142 G C -0.020 174.664 174.900 -0.361 0.000 1.200 142 G CA -0.701 44.128 45.100 -0.451 0.000 0.896 142 G HN 0.100 nan 8.290 nan 0.000 0.536 143 K N 0.016 120.180 120.400 -0.393 0.000 2.559 143 K HA -0.046 4.270 4.320 -0.006 0.000 0.279 143 K C 0.969 177.534 176.600 -0.057 0.000 0.967 143 K CA 0.578 56.806 56.287 -0.100 0.000 1.000 143 K CB 0.881 33.387 32.500 0.010 0.000 0.890 143 K HN 0.628 nan 8.250 nan 0.000 0.501 144 E N 1.352 121.551 120.200 -0.002 0.000 2.318 144 E HA -0.062 4.284 4.350 -0.006 0.000 0.193 144 E C 0.028 176.630 176.600 0.003 0.000 0.998 144 E CA 0.668 57.058 56.400 -0.017 0.000 0.859 144 E CB 0.430 30.140 29.700 0.017 0.000 0.812 144 E HN 0.439 nan 8.360 nan 0.000 0.492 145 Q N -0.934 118.884 119.800 0.030 0.000 2.456 145 Q HA 0.301 4.637 4.340 -0.006 0.000 0.284 145 Q C 0.043 176.074 176.000 0.051 0.000 1.061 145 Q CA -0.359 55.466 55.803 0.037 0.000 0.799 145 Q CB 2.084 30.850 28.738 0.047 0.000 1.445 145 Q HN -0.120 nan 8.270 nan 0.000 0.411 146 S N -0.179 115.548 115.700 0.045 0.000 2.428 146 S HA -0.114 4.353 4.470 -0.006 0.000 0.230 146 S C 1.589 176.231 174.600 0.069 0.000 1.014 146 S CA 1.700 59.932 58.200 0.053 0.000 0.957 146 S CB -0.078 63.144 63.200 0.036 0.000 0.784 146 S HN 0.816 nan 8.310 nan 0.000 0.499 147 T N -0.514 114.079 114.554 0.064 0.000 3.100 147 T HA 0.100 4.446 4.350 -0.006 0.000 0.253 147 T C 0.107 174.867 174.700 0.100 0.000 1.118 147 T CA -0.193 61.947 62.100 0.066 0.000 1.058 147 T CB -0.236 68.658 68.868 0.044 0.000 0.953 147 T HN 0.028 nan 8.240 nan 0.000 0.515 148 D N 0.746 121.220 120.400 0.123 0.000 2.400 148 D HA 0.088 4.724 4.640 -0.006 0.000 0.238 148 D C 0.358 176.813 176.300 0.258 0.000 1.157 148 D CA -0.133 53.969 54.000 0.170 0.000 0.889 148 D CB 0.659 41.558 40.800 0.164 0.000 1.199 148 D HN 0.327 nan 8.370 nan 0.000 0.436 149 Y N 0.735 121.089 120.300 0.091 0.000 2.396 149 Y HA 0.149 4.696 4.550 -0.006 0.000 0.292 149 Y C 0.668 176.625 175.900 0.095 0.000 1.128 149 Y CA -0.118 58.029 58.100 0.078 0.000 1.194 149 Y CB 0.495 38.982 38.460 0.045 0.000 1.124 149 Y HN 0.206 nan 8.280 nan 0.000 0.543 150 L N 0.785 122.088 121.223 0.134 0.000 2.454 150 L HA 0.165 4.501 4.340 -0.006 0.000 0.256 150 L C -0.964 176.083 176.870 0.294 0.000 1.136 150 L CA -0.854 54.017 54.840 0.051 0.000 0.804 150 L CB 0.223 42.306 42.059 0.039 0.000 1.181 150 L HN 0.022 nan 8.230 nan 0.000 0.469 151 Y N 0.309 120.606 120.300 -0.005 0.000 2.457 151 Y HA 0.412 4.959 4.550 -0.005 0.000 0.333 151 Y C -1.908 174.012 175.900 0.033 0.000 1.119 151 Y CA -3.387 54.725 58.100 0.020 0.000 1.143 151 Y CB 0.484 38.936 38.460 -0.013 0.000 1.230 151 Y HN 0.316 nan 8.280 nan 0.000 0.469 152 P HA 0.045 nan 4.420 nan 0.000 0.271 152 P C 0.210 177.626 177.300 0.193 0.000 1.218 152 P CA -0.045 63.191 63.100 0.228 0.000 0.780 152 P CB 1.422 33.291 31.700 0.282 0.000 0.901 153 E N 0.443 120.725 120.200 0.137 0.000 2.285 153 E HA -0.068 4.279 4.350 -0.006 0.000 0.194 153 E C 0.678 177.360 176.600 0.137 0.000 0.997 153 E CA 0.975 57.403 56.400 0.046 0.000 0.845 153 E CB 0.035 29.735 29.700 -0.000 0.000 0.782 153 E HN 0.456 nan 8.360 nan 0.000 0.491 154 Q N 0.023 119.986 119.800 0.271 0.000 2.266 154 Q HA 0.365 4.701 4.340 -0.006 0.000 0.261 154 Q C -1.075 175.212 176.000 0.478 0.000 0.985 154 Q CA -0.746 55.275 55.803 0.364 0.000 0.873 154 Q CB 1.247 30.127 28.738 0.235 0.000 1.306 154 Q HN 0.058 nan 8.270 nan 0.000 0.447 155 L N 2.729 124.120 121.223 0.280 0.000 2.416 155 L HA 0.338 4.674 4.340 -0.006 0.000 0.272 155 L C -0.843 175.897 176.870 -0.216 0.000 1.161 155 L CA 0.826 55.472 54.840 -0.324 0.000 0.845 155 L CB 0.316 42.029 42.059 -0.577 0.000 1.119 155 L HN 0.656 nan 8.230 nan 0.000 0.464 156 K N 5.980 126.149 120.400 -0.385 0.000 2.331 156 K HA 0.820 5.137 4.320 -0.006 0.000 0.238 156 K C -0.893 175.489 176.600 -0.363 0.000 1.058 156 K CA -0.895 55.162 56.287 -0.383 0.000 0.871 156 K CB 2.167 34.384 32.500 -0.471 0.000 1.292 156 K HN 0.762 nan 8.250 nan 0.000 0.470 157 M N -1.482 117.941 119.600 -0.294 0.000 2.790 157 M HA 0.471 4.947 4.480 -0.006 0.000 0.272 157 M C -1.471 174.728 176.300 -0.169 0.000 1.168 157 M CA -0.550 54.617 55.300 -0.222 0.000 0.829 157 M CB 2.302 34.780 32.600 -0.203 0.000 1.675 157 M HN 0.629 nan 8.290 nan 0.000 0.505 158 T N 0.094 114.576 114.554 -0.121 0.000 2.653 158 T HA 0.747 5.094 4.350 -0.006 0.000 0.306 158 T C -2.034 172.624 174.700 -0.069 0.000 1.426 158 T CA -0.375 61.668 62.100 -0.094 0.000 1.008 158 T CB 1.900 70.713 68.868 -0.092 0.000 1.692 158 T HN 0.788 nan 8.240 nan 0.000 0.483 159 V N 2.047 121.923 119.914 -0.063 0.000 2.709 159 V HA 0.850 4.967 4.120 -0.006 0.000 0.308 159 V C -0.461 175.594 176.094 -0.065 0.000 1.062 159 V CA -0.620 61.645 62.300 -0.059 0.000 0.901 159 V CB 1.435 33.226 31.823 -0.052 0.000 1.003 159 V HN 0.937 nan 8.190 nan 0.000 0.425 160 V N 1.531 121.402 119.914 -0.072 0.000 3.049 160 V HA 0.738 4.854 4.120 -0.006 0.000 0.309 160 V C -0.916 175.127 176.094 -0.085 0.000 1.148 160 V CA -1.190 61.061 62.300 -0.082 0.000 0.990 160 V CB 2.092 33.877 31.823 -0.064 0.000 1.039 160 V HN 0.753 nan 8.190 nan 0.000 0.430 161 K N 2.607 122.954 120.400 -0.089 0.000 2.130 161 K HA 0.682 4.998 4.320 -0.006 0.000 0.268 161 K C -0.911 175.668 176.600 -0.036 0.000 0.983 161 K CA -0.635 55.615 56.287 -0.063 0.000 0.893 161 K CB 1.337 33.795 32.500 -0.070 0.000 1.066 161 K HN 0.582 nan 8.250 nan 0.000 0.450 162 L N 3.607 124.842 121.223 0.019 0.000 2.455 162 L HA 0.157 4.493 4.340 -0.006 0.000 0.272 162 L C -0.115 176.807 176.870 0.086 0.000 1.174 162 L CA 0.600 55.496 54.840 0.095 0.000 0.869 162 L CB -0.114 42.110 42.059 0.275 0.000 1.130 162 L HN 0.504 nan 8.230 nan 0.000 0.474 163 I N 2.368 122.920 120.570 -0.029 0.000 2.359 163 I HA 0.224 4.391 4.170 -0.006 0.000 0.294 163 I C 0.529 176.392 176.117 -0.424 0.000 0.987 163 I CA -0.405 60.822 61.300 -0.121 0.000 1.225 163 I CB 1.485 39.450 38.000 -0.059 0.000 1.366 163 I HN 0.757 nan 8.210 nan 0.000 0.466 164 S N 4.835 120.246 115.700 -0.482 0.000 2.573 164 S HA -0.044 4.422 4.470 -0.006 0.000 0.277 164 S C 1.272 175.534 174.600 -0.564 0.000 1.346 164 S CA -0.152 57.517 58.200 -0.885 0.000 1.034 164 S CB 0.532 63.592 63.200 -0.232 0.000 0.879 164 S HN 0.734 nan 8.310 nan 0.000 0.528 165 H N 2.280 120.990 119.070 -0.601 0.000 2.457 165 H HA -0.098 4.454 4.556 -0.006 0.000 0.297 165 H C 2.209 177.425 175.328 -0.186 0.000 1.092 165 H CA 2.063 57.936 56.048 -0.290 0.000 1.309 165 H CB -0.020 29.638 29.762 -0.173 0.000 1.382 165 H HN 0.823 nan 8.280 nan 0.000 0.535 166 R N 0.702 121.171 120.500 -0.051 0.000 2.090 166 R HA -0.122 4.214 4.340 -0.006 0.000 0.228 166 R C 2.334 178.524 176.300 -0.184 0.000 1.110 166 R CA 1.639 57.708 56.100 -0.052 0.000 0.973 166 R CB -0.046 30.244 30.300 -0.016 0.000 0.869 166 R HN 0.370 nan 8.270 nan 0.000 0.440 167 E N -0.301 119.734 120.200 -0.276 0.000 2.106 167 E HA -0.177 4.169 4.350 -0.006 0.000 0.192 167 E C 1.704 177.875 176.600 -0.716 0.000 0.984 167 E CA 1.313 57.425 56.400 -0.479 0.000 0.806 167 E CB -0.278 29.149 29.700 -0.457 0.000 0.750 167 E HN 0.344 nan 8.360 nan 0.000 0.458 168 c N 0.858 119.184 118.600 -0.457 0.000 2.481 168 c HA 0.100 4.666 4.570 -0.006 0.000 0.275 168 c C 1.534 175.540 174.090 -0.141 0.000 1.419 168 c CA 0.140 56.325 56.329 -0.240 0.000 1.773 168 c CB -0.902 41.532 42.510 -0.127 0.000 1.862 168 c HN 0.442 nan 8.230 nan 0.000 0.530 169 Q N 0.877 120.543 119.800 -0.222 0.000 3.179 169 Q HA 0.013 4.349 4.340 -0.006 0.000 0.328 169 Q C 1.006 176.962 176.000 -0.072 0.000 1.336 169 Q CA -0.118 55.612 55.803 -0.121 0.000 0.939 169 Q CB -0.307 28.367 28.738 -0.106 0.000 1.658 169 Q HN 0.842 nan 8.270 nan 0.000 0.486 170 H N -1.689 117.427 119.070 0.078 0.000 2.812 170 H HA -0.319 4.233 4.556 -0.006 0.000 0.337 170 H C -0.443 174.914 175.328 0.049 0.000 0.895 170 H CA 1.344 57.424 56.048 0.054 0.000 1.192 170 H CB -0.889 28.901 29.762 0.046 0.000 1.416 170 H HN 0.539 nan 8.280 nan 0.000 0.362 171 Y N -0.709 119.392 120.300 -0.331 0.000 2.893 171 Y HA 0.169 4.715 4.550 -0.006 0.000 0.195 171 Y C 1.493 177.203 175.900 -0.317 0.000 0.964 171 Y CA 0.712 58.578 58.100 -0.389 0.000 1.596 171 Y CB 0.001 38.225 38.460 -0.394 0.000 1.247 171 Y HN 0.063 nan 8.280 nan 0.000 0.464 172 Y N 0.093 120.460 120.300 0.112 0.000 2.563 172 Y HA 0.409 4.955 4.550 -0.006 0.000 0.250 172 Y C 1.047 176.993 175.900 0.077 0.000 1.126 172 Y CA -0.257 57.902 58.100 0.098 0.000 1.231 172 Y CB 0.580 39.135 38.460 0.158 0.000 1.288 172 Y HN 0.414 nan 8.280 nan 0.000 0.537 173 G N 0.640 109.547 108.800 0.178 0.000 2.574 173 G HA2 -0.344 3.612 3.960 -0.006 0.000 0.282 173 G HA3 -0.344 3.612 3.960 -0.006 0.000 0.282 173 G C 1.264 176.218 174.900 0.090 0.000 1.257 173 G CA 0.518 45.681 45.100 0.106 0.000 0.956 173 G HN 0.225 nan 8.290 nan 0.000 0.560 174 S N 0.624 116.367 115.700 0.070 0.000 2.515 174 S HA 0.030 4.496 4.470 -0.006 0.000 0.231 174 S C 1.809 176.447 174.600 0.064 0.000 0.987 174 S CA 1.665 59.904 58.200 0.065 0.000 0.936 174 S CB -0.103 63.128 63.200 0.052 0.000 0.766 174 S HN 0.633 nan 8.310 nan 0.000 0.528 175 E N 1.328 121.560 120.200 0.053 0.000 2.209 175 E HA -0.103 4.243 4.350 -0.006 0.000 0.196 175 E C 0.772 177.396 176.600 0.040 0.000 0.993 175 E CA 0.838 57.225 56.400 -0.021 0.000 0.819 175 E CB -0.348 29.281 29.700 -0.120 0.000 0.745 175 E HN 0.532 nan 8.360 nan 0.000 0.477 176 V N 0.050 120.043 119.914 0.131 0.000 2.546 176 V HA 0.396 4.512 4.120 -0.006 0.000 0.284 176 V C 0.085 176.230 176.094 0.085 0.000 1.050 176 V CA -0.568 61.803 62.300 0.119 0.000 0.981 176 V CB 1.383 33.230 31.823 0.039 0.000 0.990 176 V HN 0.078 nan 8.190 nan 0.000 0.474 177 T N -0.248 114.395 114.554 0.148 0.000 2.916 177 T HA 0.413 4.760 4.350 -0.006 0.000 0.292 177 T C 1.154 176.070 174.700 0.359 0.000 1.064 177 T CA 0.142 62.413 62.100 0.284 0.000 1.011 177 T CB 1.326 70.293 68.868 0.165 0.000 1.152 177 T HN 1.235 nan 8.240 nan 0.000 0.510 178 T N -1.246 113.445 114.554 0.228 0.000 2.969 178 T HA -0.089 4.257 4.350 -0.006 0.000 0.271 178 T C 1.126 175.761 174.700 -0.108 0.000 1.127 178 T CA 0.969 63.055 62.100 -0.024 0.000 1.102 178 T CB -0.548 68.284 68.868 -0.060 0.000 0.855 178 T HN 0.693 nan 8.240 nan 0.000 0.536 179 K N 0.145 120.532 120.400 -0.023 0.000 2.410 179 K HA 0.367 4.683 4.320 -0.006 0.000 0.200 179 K C -0.009 176.619 176.600 0.047 0.000 1.023 179 K CA 0.002 56.246 56.287 -0.071 0.000 1.149 179 K CB 0.154 32.688 32.500 0.057 0.000 0.859 179 K HN 0.485 nan 8.250 nan 0.000 0.514 180 M N 0.810 120.442 119.600 0.053 0.000 2.572 180 M HA 0.420 4.896 4.480 -0.006 0.000 0.299 180 M C -1.008 175.329 176.300 0.061 0.000 1.205 180 M CA -0.784 54.567 55.300 0.084 0.000 0.876 180 M CB 2.358 35.027 32.600 0.116 0.000 1.728 180 M HN -0.182 nan 8.290 nan 0.000 0.458 181 L N 0.508 121.777 121.223 0.077 0.000 2.333 181 L HA 0.705 5.042 4.340 -0.006 0.000 0.269 181 L C -1.195 175.720 176.870 0.075 0.000 1.010 181 L CA -0.770 54.106 54.840 0.059 0.000 0.818 181 L CB 2.225 44.330 42.059 0.078 0.000 1.306 181 L HN 0.725 nan 8.230 nan 0.000 0.430 182 c N 1.759 120.366 118.600 0.012 0.000 2.435 182 c HA 0.948 5.515 4.570 -0.006 0.000 0.333 182 c C 0.164 174.287 174.090 0.055 0.000 1.202 182 c CA -0.524 55.839 56.329 0.057 0.000 1.830 182 c CB 1.122 43.645 42.510 0.021 0.000 2.326 182 c HN 0.887 nan 8.230 nan 0.000 0.507 183 A N 1.581 124.472 122.820 0.118 0.000 2.549 183 A HA 1.018 5.334 4.320 -0.006 0.000 0.297 183 A C -0.573 177.051 177.584 0.068 0.000 1.061 183 A CA 0.330 52.387 52.037 0.034 0.000 0.690 183 A CB 1.423 20.354 19.000 -0.115 0.000 1.287 183 A HN 1.852 nan 8.150 nan 0.000 0.402 184 A N -0.069 122.730 122.820 -0.035 0.000 4.028 184 A HA 0.582 4.898 4.320 -0.006 0.000 0.281 184 A C 0.284 177.718 177.584 -0.251 0.000 1.061 184 A CA 0.298 52.274 52.037 -0.101 0.000 0.580 184 A CB -0.534 18.396 19.000 -0.117 0.000 1.662 184 A HN 0.927 nan 8.150 nan 0.000 0.781 185 Q N -1.183 118.381 119.800 -0.392 0.000 2.315 185 Q HA -0.333 4.004 4.340 -0.006 0.000 0.214 185 Q C -0.397 175.605 176.000 0.003 0.000 1.003 185 Q CA 2.403 58.115 55.803 -0.151 0.000 1.022 185 Q CB -0.929 27.781 28.738 -0.047 0.000 1.108 185 Q HN 0.791 nan 8.270 nan 0.000 0.481 186 W N -0.917 120.364 121.300 -0.031 0.000 4.233 186 W HA -0.329 4.327 4.660 -0.007 0.000 0.328 186 W C 1.223 177.719 176.519 -0.038 0.000 1.212 186 W CA 1.156 58.474 57.345 -0.044 0.000 0.752 186 W CB -2.134 27.289 29.460 -0.062 0.000 2.277 186 W HN 0.402 nan 8.180 nan 0.000 1.465 187 K N -1.151 119.304 120.400 0.090 0.000 2.314 187 K HA 0.174 4.490 4.320 -0.006 0.000 0.198 187 K C 0.924 177.540 176.600 0.027 0.000 1.045 187 K CA 1.141 57.462 56.287 0.058 0.000 0.988 187 K CB 0.447 32.962 32.500 0.025 0.000 0.783 187 K HN 0.037 nan 8.250 nan 0.000 0.484 188 T N 0.047 114.606 114.554 0.008 0.000 2.912 188 T HA 0.385 4.731 4.350 -0.006 0.000 0.288 188 T C -1.868 172.840 174.700 0.012 0.000 1.030 188 T CA -0.531 61.563 62.100 -0.011 0.000 1.020 188 T CB 1.538 70.382 68.868 -0.040 0.000 1.056 188 T HN 0.323 nan 8.240 nan 0.000 0.480 189 D N 0.220 120.625 120.400 0.008 0.000 2.926 189 D HA 0.238 4.875 4.640 -0.006 0.000 0.282 189 D C -1.002 175.311 176.300 0.021 0.000 1.201 189 D CA -0.292 53.731 54.000 0.039 0.000 0.735 189 D CB 0.902 41.743 40.800 0.068 0.000 1.257 189 D HN 0.586 nan 8.370 nan 0.000 0.428 190 S N -0.188 115.538 115.700 0.045 0.000 2.610 190 S HA 0.724 5.190 4.470 -0.006 0.000 0.273 190 S C 0.056 174.647 174.600 -0.014 0.000 1.274 190 S CA -0.526 57.682 58.200 0.014 0.000 1.023 190 S CB 1.337 64.560 63.200 0.038 0.000 0.962 190 S HN 0.669 nan 8.310 nan 0.000 0.523 191 c N 1.136 119.717 118.600 -0.033 0.000 3.259 191 c HA 0.539 5.105 4.570 -0.006 0.000 0.328 191 c C -0.303 173.764 174.090 -0.038 0.000 1.425 191 c CA -0.614 55.697 56.329 -0.029 0.000 1.465 191 c CB 1.560 44.051 42.510 -0.030 0.000 1.890 191 c HN 1.102 nan 8.230 nan 0.000 0.450 192 Q N 0.673 120.468 119.800 -0.009 0.000 2.304 192 Q HA 0.349 4.686 4.340 -0.006 0.000 0.315 192 Q C 1.037 176.964 176.000 -0.121 0.000 1.075 192 Q CA 1.877 57.695 55.803 0.024 0.000 0.988 192 Q CB 0.070 28.874 28.738 0.109 0.000 1.146 192 Q HN 1.565 nan 8.270 nan 0.000 0.383 193 G N 3.704 112.491 108.800 -0.021 0.000 2.238 193 G HA2 -0.194 3.762 3.960 -0.006 0.000 0.217 193 G HA3 -0.194 3.762 3.960 -0.006 0.000 0.217 193 G C 0.230 175.191 174.900 0.102 0.000 0.996 193 G CA 0.181 45.231 45.100 -0.083 0.000 0.632 193 G HN 0.747 nan 8.290 nan 0.000 0.503 194 D N 1.256 121.681 120.400 0.042 0.000 2.339 194 D HA 0.251 4.887 4.640 -0.006 0.000 0.217 194 D C 1.082 177.455 176.300 0.122 0.000 1.050 194 D CA 0.465 54.518 54.000 0.088 0.000 0.856 194 D CB 0.414 41.225 40.800 0.019 0.000 0.922 194 D HN 0.338 nan 8.370 nan 0.000 0.518 195 S N -0.476 115.293 115.700 0.115 0.000 2.568 195 S HA 0.360 4.826 4.470 -0.006 0.000 0.282 195 S C 1.596 176.224 174.600 0.047 0.000 1.338 195 S CA 0.557 58.824 58.200 0.111 0.000 1.045 195 S CB 1.357 64.685 63.200 0.214 0.000 0.873 195 S HN 0.460 nan 8.310 nan 0.000 0.516 196 G N 2.068 110.894 108.800 0.044 0.000 2.454 196 G HA2 -0.219 3.737 3.960 -0.006 0.000 0.225 196 G HA3 -0.219 3.737 3.960 -0.006 0.000 0.225 196 G C 0.523 175.499 174.900 0.125 0.000 1.138 196 G CA 0.061 45.175 45.100 0.022 0.000 0.667 196 G HN 1.130 nan 8.290 nan 0.000 0.512 197 G N 1.745 110.663 108.800 0.198 0.000 2.653 197 G HA2 0.558 4.515 3.960 -0.006 0.000 0.265 197 G HA3 0.558 4.515 3.960 -0.006 0.000 0.265 197 G C -1.944 173.129 174.900 0.288 0.000 1.237 197 G CA -0.028 45.245 45.100 0.289 0.000 0.946 197 G HN 0.499 nan 8.290 nan 0.000 0.522 198 P HA 0.180 nan 4.420 nan 0.000 0.281 198 P C -0.896 176.537 177.300 0.222 0.000 1.252 198 P CA -0.299 62.986 63.100 0.307 0.000 0.778 198 P CB 1.612 33.605 31.700 0.488 0.000 0.895 199 L N 5.787 127.091 121.223 0.135 0.000 2.313 199 L HA 0.317 4.654 4.340 -0.006 0.000 0.273 199 L C -0.946 175.923 176.870 -0.000 0.000 1.028 199 L CA -0.584 54.236 54.840 -0.033 0.000 0.871 199 L CB 0.854 42.762 42.059 -0.253 0.000 1.242 199 L HN 0.050 nan 8.230 nan 0.000 0.434 200 V N 4.058 124.001 119.914 0.048 0.000 2.427 200 V HA 0.522 4.638 4.120 -0.006 0.000 0.286 200 V C -0.193 175.907 176.094 0.011 0.000 1.034 200 V CA -0.407 61.925 62.300 0.054 0.000 0.893 200 V CB 1.330 33.259 31.823 0.176 0.000 0.982 200 V HN 0.850 nan 8.190 nan 0.000 0.452 201 c N 2.778 121.369 118.600 -0.015 0.000 2.634 201 c HA 0.645 5.211 4.570 -0.006 0.000 0.313 201 c C 0.509 174.586 174.090 -0.022 0.000 1.198 201 c CA -0.823 55.493 56.329 -0.022 0.000 1.605 201 c CB 1.712 44.201 42.510 -0.034 0.000 2.196 201 c HN 0.856 nan 8.230 nan 0.000 0.486 202 S N 2.869 118.559 115.700 -0.016 0.000 2.411 202 S HA 0.625 5.091 4.470 -0.006 0.000 0.294 202 S C -0.838 173.746 174.600 -0.025 0.000 1.115 202 S CA -0.303 57.886 58.200 -0.018 0.000 1.071 202 S CB -0.059 63.138 63.200 -0.005 0.000 0.967 202 S HN 0.700 nan 8.310 nan 0.000 0.488 203 L N 4.863 126.068 121.223 -0.030 0.000 2.365 203 L HA 0.457 4.793 4.340 -0.006 0.000 0.273 203 L C 0.342 177.196 176.870 -0.027 0.000 1.000 203 L CA -0.381 54.441 54.840 -0.031 0.000 0.819 203 L CB 1.265 43.305 42.059 -0.032 0.000 1.284 203 L HN 0.984 nan 8.230 nan 0.000 0.418 204 Q N 2.990 122.775 119.800 -0.026 0.000 2.362 204 Q HA -0.234 4.102 4.340 -0.006 0.000 0.220 204 Q C 0.824 176.814 176.000 -0.018 0.000 0.713 204 Q CA 0.901 56.691 55.803 -0.021 0.000 1.345 204 Q CB -1.370 27.356 28.738 -0.019 0.000 1.570 204 Q HN 1.219 nan 8.270 nan 0.000 0.701 205 G N 0.426 109.216 108.800 -0.018 0.000 2.159 205 G HA2 -0.311 3.645 3.960 -0.006 0.000 0.227 205 G HA3 -0.311 3.645 3.960 -0.006 0.000 0.227 205 G C -0.157 174.735 174.900 -0.013 0.000 0.986 205 G CA 0.275 45.367 45.100 -0.013 0.000 0.651 205 G HN 0.321 nan 8.290 nan 0.000 0.523 206 R N -0.060 120.427 120.500 -0.021 0.000 2.686 206 R HA 0.715 5.051 4.340 -0.006 0.000 0.286 206 R C 0.463 176.736 176.300 -0.044 0.000 0.969 206 R CA -1.157 54.926 56.100 -0.029 0.000 0.898 206 R CB 0.637 30.917 30.300 -0.034 0.000 1.183 206 R HN 0.129 nan 8.270 nan 0.000 0.456 207 M N 3.271 122.835 119.600 -0.061 0.000 2.219 207 M HA 0.196 4.672 4.480 -0.006 0.000 0.353 207 M C -0.638 175.566 176.300 -0.160 0.000 1.304 207 M CA 0.444 55.686 55.300 -0.097 0.000 1.115 207 M CB 1.266 33.796 32.600 -0.116 0.000 1.664 207 M HN 0.646 nan 8.290 nan 0.000 0.459 208 T N 2.604 117.076 114.554 -0.137 0.000 2.933 208 T HA 0.363 4.709 4.350 -0.006 0.000 0.305 208 T C -0.306 174.323 174.700 -0.118 0.000 1.092 208 T CA -0.833 61.185 62.100 -0.136 0.000 1.008 208 T CB 1.892 70.715 68.868 -0.074 0.000 1.102 208 T HN 0.610 nan 8.240 nan 0.000 0.469 209 L N 3.216 124.366 121.223 -0.122 0.000 2.536 209 L HA 0.150 4.486 4.340 -0.006 0.000 0.282 209 L C 1.002 177.866 176.870 -0.009 0.000 1.174 209 L CA 0.239 55.042 54.840 -0.061 0.000 0.989 209 L CB -0.027 42.000 42.059 -0.052 0.000 1.311 209 L HN 0.899 nan 8.230 nan 0.000 0.455 210 T N 2.040 116.590 114.554 -0.007 0.000 2.942 210 T HA 0.104 4.450 4.350 -0.006 0.000 0.265 210 T C 0.759 175.476 174.700 0.029 0.000 1.062 210 T CA 0.791 62.895 62.100 0.007 0.000 1.139 210 T CB 0.283 69.141 68.868 -0.017 0.000 0.883 210 T HN 0.714 nan 8.240 nan 0.000 0.468 211 G N -0.201 108.618 108.800 0.032 0.000 2.682 211 G HA2 0.661 4.617 3.960 -0.006 0.000 0.290 211 G HA3 0.661 4.617 3.960 -0.006 0.000 0.290 211 G C -1.944 173.051 174.900 0.158 0.000 1.425 211 G CA -0.850 44.305 45.100 0.091 0.000 0.807 211 G HN 0.242 nan 8.290 nan 0.000 0.482 212 I N 1.032 121.724 120.570 0.203 0.000 2.447 212 I HA 0.231 4.398 4.170 -0.006 0.000 0.287 212 I C 0.149 176.401 176.117 0.225 0.000 1.023 212 I CA -0.977 60.438 61.300 0.192 0.000 1.083 212 I CB 2.172 40.213 38.000 0.069 0.000 1.245 212 I HN 0.200 nan 8.210 nan 0.000 0.434 213 V N 5.372 125.436 119.914 0.250 0.000 2.621 213 V HA -0.126 3.991 4.120 -0.006 0.000 0.300 213 V C 1.026 177.085 176.094 -0.057 0.000 1.031 213 V CA 0.885 63.152 62.300 -0.054 0.000 1.210 213 V CB 0.346 32.194 31.823 0.042 0.000 0.864 213 V HN 0.973 nan 8.190 nan 0.000 0.477 214 S N 5.206 120.788 115.700 -0.196 0.000 2.811 214 S HA 0.309 4.775 4.470 -0.006 0.000 0.237 214 S C 0.092 174.785 174.600 0.155 0.000 1.038 214 S CA 0.230 58.474 58.200 0.074 0.000 0.881 214 S CB 0.508 63.804 63.200 0.160 0.000 0.815 214 S HN 0.932 nan 8.310 nan 0.000 0.582 215 W N -0.493 120.672 121.300 -0.225 0.000 2.881 215 W HA 0.577 5.233 4.660 -0.007 0.000 0.380 215 W C -0.816 175.539 176.519 -0.272 0.000 1.170 215 W CA -0.498 56.692 57.345 -0.259 0.000 1.171 215 W CB 0.302 29.552 29.460 -0.350 0.000 1.464 215 W HN 0.551 nan 8.180 nan 0.000 0.574 216 G N 1.363 110.127 108.800 -0.061 0.000 2.429 216 G HA2 0.414 4.370 3.960 -0.006 0.000 0.300 216 G HA3 0.414 4.370 3.960 -0.006 0.000 0.300 216 G C -1.958 173.005 174.900 0.105 0.000 1.598 216 G CA -1.001 43.976 45.100 -0.205 0.000 0.863 216 G HN 0.719 nan 8.290 nan 0.000 0.614 220 c N 0.138 118.745 118.600 0.011 0.000 2.599 220 c HA 0.733 5.299 4.570 -0.006 0.000 0.354 220 c C 0.749 174.854 174.090 0.024 0.000 1.092 220 c CA 0.432 56.772 56.329 0.018 0.000 1.280 220 c CB 0.153 42.672 42.510 0.016 0.000 1.829 220 c HN 2.494 nan 8.230 nan 0.000 0.454 221 A N 3.683 126.537 122.820 0.057 0.000 2.519 221 A HA -0.150 4.166 4.320 -0.006 0.000 0.297 221 A C 0.107 177.723 177.584 0.052 0.000 1.472 221 A CA 1.381 53.482 52.037 0.106 0.000 0.739 221 A CB -1.727 17.323 19.000 0.084 0.000 1.096 221 A HN 0.849 nan 8.150 nan 0.000 0.414 222 L N -0.909 120.280 121.223 -0.057 0.000 2.741 222 L HA 0.326 4.662 4.340 -0.006 0.000 0.217 222 L C 1.085 177.549 176.870 -0.677 0.000 1.579 222 L CA -0.393 54.301 54.840 -0.243 0.000 2.792 222 L CB -0.386 41.534 42.059 -0.231 0.000 2.589 222 L HN 0.361 nan 8.230 nan 0.000 0.856 223 D N 1.805 120.745 120.400 -2.432 0.000 3.019 223 D HA -0.195 4.442 4.640 -0.006 0.000 0.210 223 D C -0.140 175.257 176.300 -1.505 0.000 1.154 223 D CA 1.183 54.133 54.000 -1.750 0.000 0.622 223 D CB -0.880 39.321 40.800 -0.998 0.000 1.085 223 D HN 0.311 nan 8.370 nan 0.000 0.407 224 K N -0.282 119.367 120.400 -1.251 0.000 2.920 224 K HA 0.253 4.569 4.320 -0.006 0.000 0.175 224 K C -2.675 173.711 176.600 -0.356 0.000 1.099 224 K CA -1.437 54.349 56.287 -0.836 0.000 0.939 224 K CB 1.979 34.194 32.500 -0.476 0.000 1.148 224 K HN 0.002 nan 8.250 nan 0.000 0.613 225 P HA -0.017 nan 4.420 nan 0.000 0.271 225 P C 0.475 177.844 177.300 0.114 0.000 1.233 225 P CA -0.108 63.065 63.100 0.122 0.000 0.789 225 P CB 0.592 32.386 31.700 0.158 0.000 0.951 226 G N -0.325 108.530 108.800 0.091 0.000 2.448 226 G HA2 0.489 4.445 3.960 -0.006 0.000 0.285 226 G HA3 0.489 4.445 3.960 -0.006 0.000 0.285 226 G C -0.899 173.847 174.900 -0.256 0.000 1.176 226 G CA -0.390 44.636 45.100 -0.123 0.000 0.852 226 G HN 0.347 nan 8.290 nan 0.000 0.530 227 V N 0.925 120.378 119.914 -0.768 0.000 2.667 227 V HA 0.578 4.694 4.120 -0.006 0.000 0.308 227 V C -1.041 174.643 176.094 -0.682 0.000 1.048 227 V CA -0.636 61.227 62.300 -0.728 0.000 0.928 227 V CB 1.399 32.261 31.823 -1.602 0.000 1.004 227 V HN 0.644 nan 8.190 nan 0.000 0.444 228 Y N -0.101 120.099 120.300 -0.167 0.000 2.524 228 Y HA 0.459 5.006 4.550 -0.006 0.000 0.347 228 Y C 0.551 176.442 175.900 -0.016 0.000 1.005 228 Y CA -0.931 57.134 58.100 -0.058 0.000 1.025 228 Y CB 1.830 40.271 38.460 -0.031 0.000 1.275 228 Y HN 0.520 nan 8.280 nan 0.000 0.460 229 T N 2.814 117.442 114.554 0.124 0.000 2.853 229 T HA 0.108 4.454 4.350 -0.006 0.000 0.298 229 T C 0.334 175.080 174.700 0.077 0.000 0.978 229 T CA -0.289 61.829 62.100 0.031 0.000 1.152 229 T CB -0.035 68.728 68.868 -0.174 0.000 0.914 229 T HN 0.393 nan 8.240 nan 0.000 0.539 230 R N 3.751 124.336 120.500 0.142 0.000 2.387 230 R HA 0.149 4.485 4.340 -0.006 0.000 0.321 230 R C 1.221 177.677 176.300 0.259 0.000 1.174 230 R CA -0.262 55.916 56.100 0.129 0.000 1.002 230 R CB -0.263 30.012 30.300 -0.042 0.000 1.028 230 R HN 0.531 nan 8.270 nan 0.000 0.482 231 V N 2.349 122.362 119.914 0.165 0.000 2.332 231 V HA -0.317 3.799 4.120 -0.006 0.000 0.248 231 V C 2.120 178.358 176.094 0.241 0.000 1.055 231 V CA 2.364 64.776 62.300 0.187 0.000 1.038 231 V CB -0.408 31.474 31.823 0.098 0.000 0.651 231 V HN 0.900 nan 8.190 nan 0.000 0.450 232 S N -0.602 115.197 115.700 0.166 0.000 2.493 232 S HA -0.224 4.242 4.470 -0.006 0.000 0.243 232 S C 1.409 175.977 174.600 -0.054 0.000 0.991 232 S CA 1.452 59.711 58.200 0.098 0.000 0.957 232 S CB -0.583 62.679 63.200 0.104 0.000 0.756 232 S HN 0.755 nan 8.310 nan 0.000 0.521 233 H N -0.556 118.376 119.070 -0.231 0.000 2.505 233 H HA 0.448 5.000 4.556 -0.007 0.000 0.289 233 H C -0.382 174.596 175.328 -0.584 0.000 1.052 233 H CA -0.685 54.999 56.048 -0.606 0.000 1.156 233 H CB -0.107 29.287 29.762 -0.614 0.000 1.507 233 H HN 0.514 nan 8.280 nan 0.000 0.548 234 F N -1.241 118.720 119.950 0.018 0.000 2.880 234 F HA 0.177 4.701 4.527 -0.006 0.000 0.328 234 F C 1.213 177.140 175.800 0.211 0.000 1.146 234 F CA -0.069 57.999 58.000 0.114 0.000 1.135 234 F CB 0.252 39.279 39.000 0.045 0.000 1.151 234 F HN 0.016 nan 8.300 nan 0.000 0.523 235 L N 0.883 122.260 121.223 0.257 0.000 2.127 235 L HA -0.126 4.210 4.340 -0.006 0.000 0.211 235 L C -0.660 176.318 176.870 0.179 0.000 1.089 235 L CA 1.383 56.341 54.840 0.197 0.000 0.757 235 L CB -1.562 40.568 42.059 0.119 0.000 0.899 235 L HN 0.061 nan 8.230 nan 0.000 0.434 236 P HA -0.166 nan 4.420 nan 0.000 0.220 236 P C 1.211 178.615 177.300 0.174 0.000 1.152 236 P CA 0.916 64.098 63.100 0.137 0.000 0.812 236 P CB -0.031 31.747 31.700 0.129 0.000 0.792 237 W N 0.633 122.030 121.300 0.162 0.000 2.381 237 W HA -0.075 4.580 4.660 -0.008 0.000 0.301 237 W C 1.865 178.541 176.519 0.261 0.000 1.205 237 W CA 1.257 58.783 57.345 0.301 0.000 1.285 237 W CB -0.674 29.064 29.460 0.464 0.000 1.133 237 W HN -0.239 nan 8.180 nan 0.000 0.521 238 I N 0.392 121.194 120.570 0.386 0.000 2.202 238 I HA -0.283 3.883 4.170 -0.006 0.000 0.242 238 I C 2.599 178.627 176.117 -0.148 0.000 1.091 238 I CA 1.449 62.812 61.300 0.106 0.000 1.368 238 I CB -0.738 37.380 38.000 0.198 0.000 1.058 238 I HN -0.076 nan 8.210 nan 0.000 0.410 239 R N 0.833 121.289 120.500 -0.073 0.000 2.073 239 R HA -0.150 4.186 4.340 -0.006 0.000 0.234 239 R C 2.694 178.859 176.300 -0.226 0.000 1.134 239 R CA 2.020 58.038 56.100 -0.136 0.000 0.952 239 R CB -0.426 29.836 30.300 -0.062 0.000 0.850 239 R HN 0.488 nan 8.270 nan 0.000 0.433 240 S N 0.224 115.774 115.700 -0.249 0.000 2.355 240 S HA -0.157 4.309 4.470 -0.006 0.000 0.222 240 S C 1.789 176.089 174.600 -0.499 0.000 1.031 240 S CA 0.951 58.936 58.200 -0.358 0.000 0.993 240 S CB -0.550 62.407 63.200 -0.405 0.000 0.859 240 S HN 0.382 nan 8.310 nan 0.000 0.453 241 H N 1.966 120.720 119.070 -0.527 0.000 2.545 241 H HA 0.055 4.608 4.556 -0.006 0.000 0.282 241 H C 2.093 176.989 175.328 -0.721 0.000 1.020 241 H CA 1.649 57.317 56.048 -0.633 0.000 1.243 241 H CB -0.335 28.823 29.762 -1.007 0.000 1.377 241 H HN 0.780 nan 8.280 nan 0.000 0.581 242 T N -2.321 111.800 114.554 -0.721 0.000 3.060 242 T HA 0.129 4.475 4.350 -0.006 0.000 0.249 242 T C 1.011 175.405 174.700 -0.511 0.000 1.079 242 T CA -0.315 61.087 62.100 -1.163 0.000 1.013 242 T CB 0.781 68.904 68.868 -1.243 0.000 0.975 242 T HN 0.010 nan 8.240 nan 0.000 0.518 243 K N 0.000 120.216 120.400 -0.307 0.000 2.780 243 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 243 K CA 0.000 56.202 56.287 -0.142 0.000 0.838 243 K CB 0.000 32.415 32.500 -0.142 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543