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 1vja_1_U DATA FIRST_RESID 16 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RSVTYVcGGS LISPcWVISA THcFPKEDYI DATA SEQUENCE VYLGRSRLNS NTQGEMKFEV ENLILHKDYS ALAHHNDIAL LKIRRcAQPS DATA SEQUENCE RTIQTISLPS MYNDPQFGTS cEITGFGKEN STDYLYPEQL KMTVVKLISH DATA SEQUENCE REcQHYYGSE VTTKMLcAAQ WKTDScQGDS GGPLVcSLQG RMTLTGIVSW DATA SEQUENCE GRXGcALDKP GVYTRVSHFL PWIRSHTKE 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 0.000 176.076 176.117 -0.069 0.000 1.063 16 I CA 0.000 61.257 61.300 -0.072 0.000 1.566 16 I CB 0.000 37.918 38.000 -0.137 0.000 1.214 17 I N 4.615 125.166 120.570 -0.032 0.000 2.441 17 I HA 0.509 4.676 4.170 -0.006 0.000 0.287 17 I C 1.330 177.416 176.117 -0.052 0.000 1.049 17 I CA 0.880 62.166 61.300 -0.024 0.000 1.381 17 I CB 0.479 38.487 38.000 0.013 0.000 1.409 17 I HN 0.887 nan 8.210 nan 0.000 0.523 18 G N 4.823 113.580 108.800 -0.071 0.000 2.552 18 G HA2 0.090 4.046 3.960 -0.006 0.000 0.265 18 G HA3 0.090 4.046 3.960 -0.006 0.000 0.265 18 G C 0.401 175.216 174.900 -0.142 0.000 1.234 18 G CA 0.197 45.245 45.100 -0.086 0.000 0.944 18 G HN 1.693 nan 8.290 nan 0.000 0.568 19 G N -1.395 107.332 108.800 -0.120 0.000 2.553 19 G HA2 0.253 4.210 3.960 -0.006 0.000 0.242 19 G HA3 0.253 4.210 3.960 -0.006 0.000 0.242 19 G C -0.235 174.551 174.900 -0.191 0.000 1.277 19 G CA 1.292 46.306 45.100 -0.144 0.000 0.910 19 G HN 1.815 nan 8.290 nan 0.000 0.576 20 E N -1.395 118.671 120.200 -0.223 0.000 2.408 20 E HA 0.581 4.927 4.350 -0.006 0.000 0.275 20 E C -1.051 175.381 176.600 -0.281 0.000 0.935 20 E CA -0.884 55.382 56.400 -0.222 0.000 0.775 20 E CB 1.629 31.276 29.700 -0.089 0.000 1.277 20 E HN 0.345 nan 8.360 nan 0.000 0.455 21 F N 0.814 120.725 119.950 -0.065 0.000 2.418 21 F HA 0.361 4.886 4.527 -0.003 0.000 0.341 21 F C 1.040 176.785 175.800 -0.091 0.000 1.120 21 F CA 0.544 58.495 58.000 -0.082 0.000 1.232 21 F CB 1.516 40.482 39.000 -0.056 0.000 1.175 21 F HN 0.288 nan 8.300 nan 0.000 0.569 22 T N 0.147 114.746 114.554 0.074 0.000 2.696 22 T HA 0.640 4.986 4.350 -0.006 0.000 0.291 22 T C -0.753 173.924 174.700 -0.039 0.000 1.095 22 T CA -0.457 61.633 62.100 -0.018 0.000 1.026 22 T CB 1.390 70.201 68.868 -0.095 0.000 1.390 22 T HN 0.727 nan 8.240 nan 0.000 0.513 23 T N -0.087 114.427 114.554 -0.067 0.000 2.916 23 T HA 0.529 4.875 4.350 -0.006 0.000 0.292 23 T C 1.060 175.698 174.700 -0.103 0.000 1.064 23 T CA -0.674 61.389 62.100 -0.062 0.000 1.011 23 T CB 1.200 70.049 68.868 -0.032 0.000 1.152 23 T HN 0.401 nan 8.240 nan 0.000 0.510 24 I N 0.751 121.280 120.570 -0.068 0.000 2.530 24 I HA -0.059 4.107 4.170 -0.006 0.000 0.257 24 I C 2.264 178.313 176.117 -0.113 0.000 1.179 24 I CA 1.376 62.630 61.300 -0.076 0.000 1.440 24 I CB -0.692 37.325 38.000 0.029 0.000 1.087 24 I HN 0.880 nan 8.210 nan 0.000 0.440 25 E N 0.154 120.307 120.200 -0.078 0.000 2.160 25 E HA -0.210 4.136 4.350 -0.006 0.000 0.195 25 E C 1.392 177.920 176.600 -0.120 0.000 0.991 25 E CA 1.204 57.561 56.400 -0.072 0.000 0.810 25 E CB -0.050 29.627 29.700 -0.038 0.000 0.742 25 E HN 0.581 nan 8.360 nan 0.000 0.466 26 N N -0.035 118.575 118.700 -0.151 0.000 2.353 26 N HA -0.024 4.712 4.740 -0.006 0.000 0.185 26 N C -0.052 175.245 175.510 -0.355 0.000 1.098 26 N CA 0.498 53.444 53.050 -0.173 0.000 0.872 26 N CB 0.755 39.175 38.487 -0.111 0.000 0.970 26 N HN 0.103 nan 8.380 nan 0.000 0.467 27 Q N 0.081 119.579 119.800 -0.503 0.000 2.632 27 Q HA 0.206 4.542 4.340 -0.006 0.000 0.352 27 Q C -1.992 173.473 176.000 -0.892 0.000 0.821 27 Q CA -1.126 54.120 55.803 -0.928 0.000 1.060 27 Q CB 1.353 29.756 28.738 -0.558 0.000 1.429 27 Q HN 0.179 nan 8.270 nan 0.000 0.391 28 P HA -0.146 nan 4.420 nan 0.000 0.222 28 P C 0.569 177.803 177.300 -0.110 0.000 1.142 28 P CA 1.195 64.121 63.100 -0.289 0.000 0.788 28 P CB -0.147 31.487 31.700 -0.110 0.000 0.767 29 W N -2.164 119.219 121.300 0.138 0.000 3.290 29 W HA 0.368 5.025 4.660 -0.004 0.000 0.287 29 W C 0.436 177.051 176.519 0.159 0.000 1.288 29 W CA -1.149 56.271 57.345 0.125 0.000 1.725 29 W CB -1.479 28.040 29.460 0.098 0.000 1.103 29 W HN -0.269 nan 8.180 nan 0.000 0.670 30 F N 3.035 122.920 119.950 -0.109 0.000 2.504 30 F HA 0.514 5.037 4.527 -0.007 0.000 0.369 30 F C 0.326 176.207 175.800 0.134 0.000 1.082 30 F CA -0.867 57.159 58.000 0.044 0.000 1.216 30 F CB 0.559 39.506 39.000 -0.087 0.000 1.108 30 F HN -0.018 nan 8.300 nan 0.000 0.554 31 A N 5.247 127.719 122.820 -0.580 0.000 2.330 31 A HA 0.815 5.131 4.320 -0.006 0.000 0.327 31 A C -1.014 176.267 177.584 -0.505 0.000 1.155 31 A CA -0.399 51.453 52.037 -0.309 0.000 0.803 31 A CB 0.778 19.706 19.000 -0.121 0.000 1.208 31 A HN 1.081 nan 8.150 nan 0.000 0.477 32 A N 2.803 125.656 122.820 0.055 0.000 2.271 32 A HA 0.687 5.003 4.320 -0.006 0.000 0.317 32 A C -0.479 177.283 177.584 0.296 0.000 1.245 32 A CA -0.346 51.896 52.037 0.342 0.000 0.857 32 A CB 0.039 19.484 19.000 0.742 0.000 1.175 32 A HN 0.725 nan 8.150 nan 0.000 0.512 33 I N 2.750 123.305 120.570 -0.024 0.000 2.378 33 I HA 0.410 4.576 4.170 -0.006 0.000 0.291 33 I C -0.950 175.087 176.117 -0.132 0.000 0.992 33 I CA -0.389 60.935 61.300 0.040 0.000 1.154 33 I CB 1.063 39.089 38.000 0.043 0.000 1.315 33 I HN 0.669 nan 8.210 nan 0.000 0.448 34 Y N 4.410 124.834 120.300 0.207 0.000 2.587 34 Y HA 0.653 5.199 4.550 -0.005 0.000 0.337 34 Y C 0.020 176.049 175.900 0.214 0.000 1.065 34 Y CA -0.983 57.237 58.100 0.200 0.000 1.126 34 Y CB 1.862 40.470 38.460 0.247 0.000 1.279 34 Y HN 0.433 nan 8.280 nan 0.000 0.489 35 R N 1.394 122.059 120.500 0.274 0.000 2.513 35 R HA 0.492 4.828 4.340 -0.006 0.000 0.301 35 R C -1.177 175.128 176.300 0.009 0.000 0.968 35 R CA -0.820 55.279 56.100 -0.002 0.000 0.872 35 R CB 1.099 31.333 30.300 -0.110 0.000 1.177 35 R HN 0.765 nan 8.270 nan 0.000 0.444 36 R N 1.862 122.327 120.500 -0.059 0.000 2.490 36 R HA 0.129 4.465 4.340 -0.006 0.000 0.280 36 R C -0.066 176.208 176.300 -0.043 0.000 1.077 36 R CA 0.164 56.249 56.100 -0.026 0.000 1.065 36 R CB 1.062 31.341 30.300 -0.035 0.000 1.003 36 R HN 0.951 nan 8.270 nan 0.000 0.470 37 S N 0.245 115.954 115.700 0.015 0.000 3.894 37 S HA -0.180 4.286 4.470 -0.006 0.000 0.498 37 S C 0.016 174.642 174.600 0.043 0.000 1.121 37 S CA -0.310 57.906 58.200 0.027 0.000 0.885 37 S CB -0.227 62.992 63.200 0.032 0.000 1.180 37 S HN 0.341 nan 8.310 nan 0.000 0.390 38 V N 4.340 124.292 119.914 0.063 0.000 2.409 38 V HA 0.695 4.811 4.120 -0.006 0.000 0.291 38 V C 0.734 176.951 176.094 0.205 0.000 1.020 38 V CA -0.017 62.350 62.300 0.112 0.000 0.848 38 V CB 1.355 33.219 31.823 0.070 0.000 0.990 38 V HN 1.258 nan 8.190 nan 0.000 0.430 39 T N 1.776 116.476 114.554 0.243 0.000 2.918 39 T HA 0.603 4.949 4.350 -0.006 0.000 0.286 39 T C -0.662 174.258 174.700 0.367 0.000 1.026 39 T CA -0.625 61.645 62.100 0.283 0.000 1.031 39 T CB 1.443 70.415 68.868 0.172 0.000 1.046 39 T HN 0.408 nan 8.240 nan 0.000 0.479 40 Y N 2.202 122.606 120.300 0.174 0.000 2.411 40 Y HA 0.406 4.953 4.550 -0.006 0.000 0.333 40 Y C 0.593 176.518 175.900 0.041 0.000 1.186 40 Y CA -0.030 58.004 58.100 -0.111 0.000 1.381 40 Y CB 0.603 38.981 38.460 -0.135 0.000 1.273 40 Y HN 0.520 nan 8.280 nan 0.000 0.546 41 V N 2.954 122.511 119.914 -0.595 0.000 2.870 41 V HA 0.130 4.246 4.120 -0.006 0.000 0.232 41 V C 0.028 175.780 176.094 -0.571 0.000 1.161 41 V CA 0.445 62.530 62.300 -0.359 0.000 1.204 41 V CB 0.502 32.236 31.823 -0.149 0.000 1.003 41 V HN 0.824 nan 8.190 nan 0.000 0.499 42 c N -1.285 116.799 118.600 -0.860 0.000 3.321 42 c HA 0.717 5.283 4.570 -0.006 0.000 0.329 42 c C 0.562 174.419 174.090 -0.389 0.000 1.394 42 c CA -0.615 55.386 56.329 -0.547 0.000 1.291 42 c CB 0.987 43.227 42.510 -0.450 0.000 1.606 42 c HN 0.572 nan 8.230 nan 0.000 0.463 43 G N -0.314 108.471 108.800 -0.025 0.000 2.535 43 G HA2 0.762 4.718 3.960 -0.006 0.000 0.303 43 G HA3 0.762 4.718 3.960 -0.006 0.000 0.303 43 G C -0.191 174.639 174.900 -0.118 0.000 1.237 43 G CA 0.300 45.416 45.100 0.026 0.000 0.986 43 G HN 1.469 nan 8.290 nan 0.000 0.494 44 G N -1.962 106.679 108.800 -0.266 0.000 2.495 44 G HA2 0.544 4.500 3.960 -0.006 0.000 0.294 44 G HA3 0.544 4.500 3.960 -0.006 0.000 0.294 44 G C -1.375 173.481 174.900 -0.074 0.000 1.397 44 G CA -0.270 44.770 45.100 -0.099 0.000 0.790 44 G HN 0.966 nan 8.290 nan 0.000 0.486 45 S N -0.844 114.890 115.700 0.056 0.000 2.547 45 S HA 0.527 4.993 4.470 -0.006 0.000 0.281 45 S C -1.078 173.603 174.600 0.135 0.000 1.118 45 S CA -0.519 57.780 58.200 0.165 0.000 0.947 45 S CB 1.846 65.170 63.200 0.207 0.000 1.053 45 S HN 0.802 nan 8.310 nan 0.000 0.482 46 L N 4.466 125.794 121.223 0.175 0.000 2.325 46 L HA 0.447 4.783 4.340 -0.006 0.000 0.284 46 L C 0.617 177.566 176.870 0.131 0.000 1.089 46 L CA 0.090 55.006 54.840 0.126 0.000 0.836 46 L CB -0.033 42.098 42.059 0.120 0.000 1.184 46 L HN 0.815 nan 8.230 nan 0.000 0.444 47 I N 1.108 121.745 120.570 0.112 0.000 3.783 47 I HA 0.343 4.509 4.170 -0.006 0.000 0.310 47 I C 0.324 176.493 176.117 0.086 0.000 1.274 47 I CA 0.195 61.544 61.300 0.083 0.000 1.294 47 I CB -0.140 37.900 38.000 0.068 0.000 1.051 47 I HN 0.599 nan 8.210 nan 0.000 0.435 48 S N -1.104 114.666 115.700 0.117 0.000 2.595 48 S HA 0.447 4.913 4.470 -0.006 0.000 0.270 48 S C -2.542 172.109 174.600 0.086 0.000 1.145 48 S CA -0.862 57.407 58.200 0.116 0.000 0.825 48 S CB 1.345 64.645 63.200 0.166 0.000 1.107 48 S HN -0.245 nan 8.310 nan 0.000 0.461 49 P HA -0.032 nan 4.420 nan 0.000 0.217 49 P C 0.740 177.973 177.300 -0.113 0.000 1.151 49 P CA 1.463 64.555 63.100 -0.014 0.000 0.849 49 P CB -0.106 31.600 31.700 0.010 0.000 0.787 50 c N -5.131 113.411 118.600 -0.096 0.000 3.038 50 c HA 0.263 4.829 4.570 -0.006 0.000 0.279 50 c C 0.259 174.021 174.090 -0.547 0.000 1.276 50 c CA -0.623 55.506 56.329 -0.334 0.000 1.697 50 c CB -1.435 40.856 42.510 -0.365 0.000 2.032 50 c HN 0.197 nan 8.230 nan 0.000 0.636 51 W N -0.058 121.172 121.300 -0.116 0.000 2.785 51 W HA 0.636 5.292 4.660 -0.006 0.000 0.333 51 W C -0.793 175.674 176.519 -0.086 0.000 1.062 51 W CA -0.533 56.752 57.345 -0.099 0.000 1.233 51 W CB 1.062 30.481 29.460 -0.068 0.000 1.413 51 W HN -0.347 nan 8.180 nan 0.000 0.489 52 V N 5.073 125.081 119.914 0.156 0.000 2.555 52 V HA 0.473 4.589 4.120 -0.006 0.000 0.302 52 V C -0.476 175.697 176.094 0.131 0.000 1.038 52 V CA -1.184 61.168 62.300 0.086 0.000 0.887 52 V CB 1.847 33.665 31.823 -0.009 0.000 0.991 52 V HN 0.521 nan 8.190 nan 0.000 0.434 53 I N 3.257 123.896 120.570 0.115 0.000 2.412 53 I HA 0.714 4.881 4.170 -0.006 0.000 0.296 53 I C 0.135 176.309 176.117 0.094 0.000 0.987 53 I CA 0.591 61.964 61.300 0.121 0.000 1.180 53 I CB 1.838 39.911 38.000 0.120 0.000 1.340 53 I HN 0.769 nan 8.210 nan 0.000 0.455 54 S N 4.500 120.261 115.700 0.102 0.000 3.341 54 S HA 0.855 5.321 4.470 -0.006 0.000 0.326 54 S C -1.339 173.286 174.600 0.042 0.000 1.178 54 S CA -0.212 58.039 58.200 0.086 0.000 1.002 54 S CB 1.327 64.634 63.200 0.178 0.000 1.385 54 S HN 0.787 nan 8.310 nan 0.000 0.710 55 A N 0.735 123.533 122.820 -0.037 0.000 2.342 55 A HA 0.615 4.931 4.320 -0.006 0.000 0.323 55 A C 0.757 178.222 177.584 -0.198 0.000 1.125 55 A CA -0.235 51.707 52.037 -0.158 0.000 0.785 55 A CB 0.879 19.703 19.000 -0.293 0.000 1.221 55 A HN 0.691 nan 8.150 nan 0.000 0.463 56 T N 1.058 115.506 114.554 -0.176 0.000 2.746 56 T HA -0.165 4.182 4.350 -0.006 0.000 0.267 56 T C 1.730 176.164 174.700 -0.444 0.000 1.039 56 T CA 2.083 64.050 62.100 -0.221 0.000 1.142 56 T CB -0.518 68.154 68.868 -0.326 0.000 0.866 56 T HN 0.894 nan 8.240 nan 0.000 0.444 57 H N -0.317 118.414 119.070 -0.565 0.000 2.518 57 H HA -0.044 4.508 4.556 -0.006 0.000 0.292 57 H C 1.901 177.032 175.328 -0.327 0.000 1.068 57 H CA 1.076 56.868 56.048 -0.426 0.000 1.275 57 H CB -0.937 28.755 29.762 -0.117 0.000 1.375 57 H HN 0.389 nan 8.280 nan 0.000 0.563 58 c N 0.450 118.549 118.600 -0.834 0.000 2.450 58 c HA 0.105 4.671 4.570 -0.006 0.000 0.279 58 c C 0.864 174.410 174.090 -0.906 0.000 1.335 58 c CA 0.070 55.796 56.329 -1.005 0.000 1.749 58 c CB -0.971 40.576 42.510 -1.606 0.000 1.963 58 c HN 0.361 nan 8.230 nan 0.000 0.501 59 F N 0.259 120.098 119.950 -0.186 0.000 2.631 59 F HA 0.579 5.102 4.527 -0.007 0.000 0.350 59 F C -1.892 173.889 175.800 -0.031 0.000 1.080 59 F CA -1.746 56.188 58.000 -0.111 0.000 1.026 59 F CB -0.257 38.578 39.000 -0.275 0.000 1.347 59 F HN -0.220 nan 8.300 nan 0.000 0.501 60 P HA 0.240 nan 4.420 nan 0.000 0.409 60 P C -0.798 176.606 177.300 0.173 0.000 1.396 60 P CA -0.331 62.878 63.100 0.182 0.000 1.697 60 P CB 0.963 32.733 31.700 0.116 0.000 1.767 61 K N 0.698 121.232 120.400 0.223 0.000 2.399 61 K HA 0.186 4.502 4.320 -0.006 0.000 0.247 61 K C 0.795 177.533 176.600 0.229 0.000 1.036 61 K CA -0.350 56.030 56.287 0.155 0.000 0.977 61 K CB 0.500 33.049 32.500 0.082 0.000 1.272 61 K HN -0.281 nan 8.250 nan 0.000 0.501 62 E N 0.018 120.264 120.200 0.077 0.000 3.729 62 E HA -0.315 4.032 4.350 -0.006 0.000 0.234 62 E C 0.422 177.020 176.600 -0.003 0.000 0.708 62 E CA 1.973 58.392 56.400 0.032 0.000 0.924 62 E CB -0.715 28.991 29.700 0.010 0.000 1.497 62 E HN 0.615 nan 8.360 nan 0.000 0.422 63 D N -0.913 119.447 120.400 -0.067 0.000 2.340 63 D HA 0.024 4.660 4.640 -0.006 0.000 0.220 63 D C 0.149 176.226 176.300 -0.372 0.000 1.039 63 D CA 0.334 54.193 54.000 -0.235 0.000 0.866 63 D CB -0.004 40.591 40.800 -0.342 0.000 0.913 63 D HN 0.265 nan 8.370 nan 0.000 0.523 64 Y N -0.048 120.283 120.300 0.053 0.000 2.420 64 Y HA 0.498 5.044 4.550 -0.006 0.000 0.334 64 Y C 0.492 176.431 175.900 0.066 0.000 1.094 64 Y CA -0.793 57.356 58.100 0.082 0.000 1.126 64 Y CB 1.761 40.263 38.460 0.070 0.000 1.217 64 Y HN -0.323 nan 8.280 nan 0.000 0.462 65 I N 2.514 123.254 120.570 0.283 0.000 2.498 65 I HA 0.458 4.624 4.170 -0.006 0.000 0.290 65 I C -1.267 175.001 176.117 0.252 0.000 1.032 65 I CA -1.017 60.384 61.300 0.168 0.000 1.073 65 I CB 1.963 40.030 38.000 0.112 0.000 1.251 65 I HN 0.210 nan 8.210 nan 0.000 0.426 66 V N 6.152 126.148 119.914 0.138 0.000 2.495 66 V HA 0.407 4.523 4.120 -0.006 0.000 0.298 66 V C -1.133 175.062 176.094 0.167 0.000 1.031 66 V CA -0.625 61.800 62.300 0.209 0.000 0.871 66 V CB 1.706 33.615 31.823 0.144 0.000 0.988 66 V HN 0.420 nan 8.190 nan 0.000 0.432 67 Y N 4.712 125.216 120.300 0.340 0.000 2.364 67 Y HA 0.707 5.254 4.550 -0.006 0.000 0.340 67 Y C -0.070 176.011 175.900 0.302 0.000 0.975 67 Y CA -0.548 57.743 58.100 0.317 0.000 1.089 67 Y CB 1.858 40.517 38.460 0.332 0.000 1.192 67 Y HN 0.423 nan 8.280 nan 0.000 0.454 68 L N 1.621 123.128 121.223 0.473 0.000 2.354 68 L HA 0.628 4.965 4.340 -0.006 0.000 0.269 68 L C 0.682 177.745 176.870 0.321 0.000 1.005 68 L CA -0.873 54.181 54.840 0.357 0.000 0.819 68 L CB 2.127 44.393 42.059 0.345 0.000 1.311 68 L HN 0.873 nan 8.230 nan 0.000 0.423 69 G N 1.485 110.434 108.800 0.248 0.000 2.160 69 G HA2 -0.292 3.664 3.960 -0.006 0.000 0.251 69 G HA3 -0.292 3.664 3.960 -0.006 0.000 0.251 69 G C -0.011 175.007 174.900 0.195 0.000 1.008 69 G CA 0.316 45.529 45.100 0.188 0.000 0.724 69 G HN 0.608 nan 8.290 nan 0.000 0.514 70 R N -0.221 120.438 120.500 0.264 0.000 2.338 70 R HA 0.684 5.020 4.340 -0.006 0.000 0.317 70 R C 1.195 177.675 176.300 0.300 0.000 0.968 70 R CA 0.103 56.353 56.100 0.250 0.000 0.849 70 R CB 0.967 31.431 30.300 0.274 0.000 1.128 70 R HN 0.025 nan 8.270 nan 0.000 0.448 71 S N 2.972 118.801 115.700 0.216 0.000 2.497 71 S HA 0.253 4.719 4.470 -0.006 0.000 0.218 71 S C 0.160 174.968 174.600 0.347 0.000 1.023 71 S CA 0.083 58.407 58.200 0.208 0.000 0.913 71 S CB 0.267 63.519 63.200 0.087 0.000 0.800 71 S HN 0.520 nan 8.310 nan 0.000 0.505 72 R N 0.531 121.180 120.500 0.248 0.000 2.711 72 R HA 0.427 4.763 4.340 -0.006 0.000 0.284 72 R C 0.577 176.786 176.300 -0.152 0.000 0.968 72 R CA -0.499 55.677 56.100 0.126 0.000 0.924 72 R CB 1.210 31.522 30.300 0.019 0.000 1.162 72 R HN 0.082 nan 8.270 nan 0.000 0.465 73 L N 1.409 122.366 121.223 -0.442 0.000 1.994 73 L HA -0.156 4.180 4.340 -0.006 0.000 0.208 73 L C 0.740 177.492 176.870 -0.196 0.000 1.071 73 L CA 1.624 56.077 54.840 -0.645 0.000 0.745 73 L CB 0.023 41.730 42.059 -0.587 0.000 0.892 73 L HN 0.640 nan 8.230 nan 0.000 0.431 74 N N -0.650 117.968 118.700 -0.136 0.000 2.204 74 N HA 0.070 4.806 4.740 -0.006 0.000 0.219 74 N C -0.295 175.150 175.510 -0.109 0.000 1.151 74 N CA 0.218 53.213 53.050 -0.091 0.000 0.867 74 N CB 0.866 39.324 38.487 -0.048 0.000 1.043 74 N HN 0.252 nan 8.380 nan 0.000 0.516 75 S N -0.484 115.144 115.700 -0.120 0.000 2.632 75 S HA 0.472 4.938 4.470 -0.006 0.000 0.289 75 S C -0.442 174.085 174.600 -0.122 0.000 1.115 75 S CA -0.967 57.172 58.200 -0.102 0.000 0.889 75 S CB 1.985 65.145 63.200 -0.066 0.000 1.116 75 S HN -0.079 nan 8.310 nan 0.000 0.486 76 N N 0.873 119.514 118.700 -0.098 0.000 2.483 76 N HA 0.439 5.175 4.740 -0.006 0.000 0.269 76 N C -0.802 174.686 175.510 -0.036 0.000 1.209 76 N CA 0.052 53.052 53.050 -0.083 0.000 0.969 76 N CB 1.092 39.549 38.487 -0.051 0.000 1.173 76 N HN 0.681 nan 8.380 nan 0.000 0.475 77 T N 0.640 115.189 114.554 -0.009 0.000 2.848 77 T HA 0.163 4.509 4.350 -0.006 0.000 0.285 77 T C -0.184 174.535 174.700 0.031 0.000 0.995 77 T CA -0.815 61.296 62.100 0.019 0.000 0.970 77 T CB 1.441 70.337 68.868 0.046 0.000 0.976 77 T HN 0.409 nan 8.240 nan 0.000 0.441 78 Q N 1.545 121.359 119.800 0.023 0.000 2.330 78 Q HA 0.427 4.763 4.340 -0.006 0.000 0.279 78 Q C 1.076 177.099 176.000 0.039 0.000 1.024 78 Q CA 0.398 56.216 55.803 0.026 0.000 0.900 78 Q CB 0.170 28.918 28.738 0.017 0.000 1.221 78 Q HN 0.977 nan 8.270 nan 0.000 0.396 79 G N 1.623 110.449 108.800 0.043 0.000 2.213 79 G HA2 -0.334 3.622 3.960 -0.006 0.000 0.236 79 G HA3 -0.334 3.622 3.960 -0.006 0.000 0.236 79 G C -0.050 174.897 174.900 0.079 0.000 0.991 79 G CA 0.186 45.319 45.100 0.054 0.000 0.629 79 G HN 0.967 nan 8.290 nan 0.000 0.517 80 E N 0.883 121.140 120.200 0.096 0.000 2.418 80 E HA 0.547 4.893 4.350 -0.006 0.000 0.261 80 E C 0.067 176.742 176.600 0.124 0.000 1.070 80 E CA -0.117 56.376 56.400 0.153 0.000 0.931 80 E CB 0.514 30.328 29.700 0.190 0.000 0.954 80 E HN 0.155 nan 8.360 nan 0.000 0.439 81 M N 1.839 121.523 119.600 0.140 0.000 2.393 81 M HA 0.311 4.787 4.480 -0.006 0.000 0.299 81 M C -0.675 175.449 176.300 -0.294 0.000 1.103 81 M CA -0.732 54.509 55.300 -0.100 0.000 0.910 81 M CB 1.815 34.362 32.600 -0.090 0.000 1.659 81 M HN 0.614 nan 8.290 nan 0.000 0.445 82 K N 2.080 122.125 120.400 -0.591 0.000 2.156 82 K HA 0.733 5.050 4.320 -0.006 0.000 0.271 82 K C -1.760 174.300 176.600 -0.899 0.000 0.995 82 K CA -0.119 55.712 56.287 -0.761 0.000 0.890 82 K CB 1.031 33.175 32.500 -0.592 0.000 1.073 82 K HN 0.452 nan 8.250 nan 0.000 0.454 83 F N 1.374 121.158 119.950 -0.276 0.000 2.588 83 F HA 0.355 4.879 4.527 -0.005 0.000 0.314 83 F C 0.254 175.969 175.800 -0.140 0.000 1.069 83 F CA -0.933 56.969 58.000 -0.164 0.000 0.931 83 F CB 1.790 40.716 39.000 -0.123 0.000 1.260 83 F HN 0.378 nan 8.300 nan 0.000 0.465 84 E N 0.691 120.947 120.200 0.092 0.000 2.239 84 E HA 0.515 4.861 4.350 -0.006 0.000 0.261 84 E C -1.082 175.532 176.600 0.022 0.000 1.016 84 E CA -0.747 55.672 56.400 0.032 0.000 0.882 84 E CB 2.399 32.100 29.700 0.001 0.000 1.190 84 E HN 0.234 nan 8.360 nan 0.000 0.415 85 V N 1.913 121.828 119.914 0.001 0.000 2.333 85 V HA 0.054 4.170 4.120 -0.006 0.000 0.274 85 V C 1.412 177.458 176.094 -0.080 0.000 1.028 85 V CA -0.087 62.177 62.300 -0.060 0.000 0.851 85 V CB 1.108 32.898 31.823 -0.055 0.000 1.000 85 V HN 0.720 nan 8.190 nan 0.000 0.456 86 E N 4.527 124.645 120.200 -0.136 0.000 2.107 86 E HA -0.041 4.305 4.350 -0.006 0.000 0.191 86 E C 0.739 177.266 176.600 -0.121 0.000 0.982 86 E CA 0.644 56.967 56.400 -0.128 0.000 0.809 86 E CB 0.306 29.900 29.700 -0.176 0.000 0.756 86 E HN 0.789 nan 8.360 nan 0.000 0.459 87 N N -0.393 118.209 118.700 -0.164 0.000 2.369 87 N HA 0.211 4.947 4.740 -0.006 0.000 0.287 87 N C -2.112 173.328 175.510 -0.117 0.000 1.067 87 N CA -0.577 52.409 53.050 -0.106 0.000 0.888 87 N CB 1.327 39.776 38.487 -0.064 0.000 1.616 87 N HN -0.034 nan 8.380 nan 0.000 0.482 88 L N 5.495 126.656 121.223 -0.102 0.000 2.294 88 L HA 0.592 4.928 4.340 -0.006 0.000 0.283 88 L C -1.268 175.546 176.870 -0.093 0.000 1.015 88 L CA -0.379 54.355 54.840 -0.177 0.000 0.831 88 L CB 0.848 42.761 42.059 -0.242 0.000 1.217 88 L HN 0.490 nan 8.230 nan 0.000 0.420 89 I N 6.597 127.132 120.570 -0.059 0.000 2.354 89 I HA 0.324 4.490 4.170 -0.006 0.000 0.286 89 I C -0.546 175.609 176.117 0.064 0.000 1.007 89 I CA -0.418 60.867 61.300 -0.024 0.000 1.167 89 I CB 0.971 38.911 38.000 -0.099 0.000 1.320 89 I HN 0.455 nan 8.210 nan 0.000 0.458 90 L N 5.037 126.307 121.223 0.079 0.000 2.344 90 L HA 0.429 4.765 4.340 -0.006 0.000 0.272 90 L C 0.002 177.007 176.870 0.225 0.000 1.035 90 L CA -0.915 54.005 54.840 0.132 0.000 0.807 90 L CB 1.271 43.379 42.059 0.082 0.000 1.237 90 L HN 0.518 nan 8.230 nan 0.000 0.442 91 H N 1.584 120.702 119.070 0.082 0.000 2.767 91 H HA 0.014 4.566 4.556 -0.007 0.000 0.316 91 H C 0.867 176.277 175.328 0.136 0.000 1.059 91 H CA 0.206 56.271 56.048 0.028 0.000 1.461 91 H CB 1.061 30.619 29.762 -0.341 0.000 1.475 91 H HN 0.508 nan 8.280 nan 0.000 0.531 92 K N 3.060 123.573 120.400 0.189 0.000 2.147 92 K HA -0.136 4.180 4.320 -0.006 0.000 0.205 92 K C 0.037 176.819 176.600 0.304 0.000 1.049 92 K CA 1.553 57.978 56.287 0.231 0.000 0.936 92 K CB 0.256 32.856 32.500 0.166 0.000 0.722 92 K HN 0.705 nan 8.250 nan 0.000 0.446 93 D N 0.195 120.889 120.400 0.490 0.000 2.395 93 D HA -0.050 4.586 4.640 -0.006 0.000 0.226 93 D C -0.358 176.049 176.300 0.179 0.000 1.146 93 D CA -0.113 54.058 54.000 0.285 0.000 0.830 93 D CB -0.285 40.665 40.800 0.251 0.000 0.958 93 D HN 0.206 nan 8.370 nan 0.000 0.501 94 Y N 2.707 123.085 120.300 0.130 0.000 2.511 94 Y HA 0.205 4.752 4.550 -0.006 0.000 0.332 94 Y C 0.253 176.190 175.900 0.062 0.000 1.177 94 Y CA -0.423 57.715 58.100 0.063 0.000 1.422 94 Y CB 0.541 39.050 38.460 0.082 0.000 1.271 94 Y HN -0.089 nan 8.280 nan 0.000 0.550 95 S N 4.008 119.144 115.700 -0.941 0.000 2.552 95 S HA 0.898 5.364 4.470 -0.006 0.000 0.272 95 S C -1.421 172.702 174.600 -0.794 0.000 1.150 95 S CA -0.549 57.224 58.200 -0.713 0.000 0.849 95 S CB 1.015 64.046 63.200 -0.283 0.000 1.113 95 S HN 1.248 nan 8.310 nan 0.000 0.458 96 A N 1.758 124.206 122.820 -0.620 0.000 2.386 96 A HA 0.804 5.120 4.320 -0.006 0.000 0.308 96 A C 1.006 178.319 177.584 -0.453 0.000 1.128 96 A CA -1.190 50.425 52.037 -0.703 0.000 0.789 96 A CB 0.467 18.999 19.000 -0.779 0.000 1.325 96 A HN 1.050 nan 8.150 nan 0.000 0.437 97 L N 0.559 121.553 121.223 -0.382 0.000 2.082 97 L HA -0.281 4.055 4.340 -0.006 0.000 0.223 97 L C 1.877 178.021 176.870 -1.211 0.000 1.086 97 L CA 1.816 56.337 54.840 -0.532 0.000 0.793 97 L CB -0.799 41.050 42.059 -0.349 0.000 0.896 97 L HN 0.819 nan 8.230 nan 0.000 0.441 98 A N -0.508 121.462 122.820 -1.417 0.000 2.462 98 A HA 0.144 4.461 4.320 -0.006 0.000 0.243 98 A C -0.200 176.544 177.584 -1.399 0.000 1.076 98 A CA 0.096 51.015 52.037 -1.863 0.000 0.773 98 A CB -0.101 18.262 19.000 -1.062 0.000 1.010 98 A HN 0.307 nan 8.150 nan 0.000 0.493 99 H N 2.068 120.357 119.070 -1.302 0.000 2.646 99 H HA 0.257 4.809 4.556 -0.006 0.000 0.328 99 H C -0.739 174.316 175.328 -0.456 0.000 0.998 99 H CA -0.454 55.215 56.048 -0.631 0.000 1.225 99 H CB 0.855 30.483 29.762 -0.222 0.000 1.457 99 H HN 0.753 nan 8.280 nan 0.000 0.505 100 H N 2.986 121.948 119.070 -0.179 0.000 2.487 100 H HA 0.048 4.601 4.556 -0.006 0.000 0.333 100 H C 0.554 175.867 175.328 -0.026 0.000 1.114 100 H CA -0.450 55.551 56.048 -0.078 0.000 1.310 100 H CB 1.054 30.726 29.762 -0.150 0.000 1.462 100 H HN 0.700 nan 8.280 nan 0.000 0.516 101 N N 1.816 120.578 118.700 0.103 0.000 2.725 101 N HA -0.205 4.531 4.740 -0.006 0.000 0.251 101 N C -0.604 174.830 175.510 -0.128 0.000 1.031 101 N CA 0.606 53.549 53.050 -0.178 0.000 0.720 101 N CB -0.905 37.281 38.487 -0.502 0.000 0.930 101 N HN 0.630 nan 8.380 nan 0.000 0.543 102 D N 1.211 121.610 120.400 -0.002 0.000 2.517 102 D HA 0.461 5.097 4.640 -0.006 0.000 0.220 102 D C 0.071 176.277 176.300 -0.158 0.000 1.158 102 D CA -0.006 54.049 54.000 0.092 0.000 0.992 102 D CB -0.120 40.842 40.800 0.270 0.000 1.058 102 D HN 0.489 nan 8.370 nan 0.000 0.516 103 I N 0.794 121.200 120.570 -0.273 0.000 2.841 103 I HA 0.688 4.854 4.170 -0.006 0.000 0.298 103 I C -1.908 174.116 176.117 -0.155 0.000 1.304 103 I CA -0.585 60.535 61.300 -0.300 0.000 1.019 103 I CB 1.811 39.428 38.000 -0.639 0.000 1.282 103 I HN 0.264 nan 8.210 nan 0.000 0.432 104 A N 6.674 129.523 122.820 0.049 0.000 2.606 104 A HA 0.834 5.150 4.320 -0.006 0.000 0.293 104 A C -2.228 175.495 177.584 0.231 0.000 1.082 104 A CA -0.547 51.610 52.037 0.201 0.000 0.685 104 A CB 1.823 20.909 19.000 0.144 0.000 1.284 104 A HN 0.618 nan 8.150 nan 0.000 0.408 105 L N 0.583 121.931 121.223 0.208 0.000 2.386 105 L HA 0.656 4.992 4.340 -0.006 0.000 0.271 105 L C -1.548 175.402 176.870 0.134 0.000 0.993 105 L CA -0.713 54.244 54.840 0.196 0.000 0.819 105 L CB 1.993 44.133 42.059 0.134 0.000 1.294 105 L HN 0.576 nan 8.230 nan 0.000 0.414 106 L N 3.490 124.785 121.223 0.121 0.000 2.372 106 L HA 0.431 4.767 4.340 -0.006 0.000 0.274 106 L C -0.239 176.499 176.870 -0.221 0.000 0.988 106 L CA -0.239 54.542 54.840 -0.099 0.000 0.833 106 L CB 1.661 43.584 42.059 -0.226 0.000 1.236 106 L HN 0.387 nan 8.230 nan 0.000 0.410 107 K N 4.727 124.804 120.400 -0.538 0.000 2.276 107 K HA 0.602 4.918 4.320 -0.006 0.000 0.285 107 K C -0.449 175.809 176.600 -0.570 0.000 1.062 107 K CA -0.413 55.227 56.287 -1.078 0.000 0.918 107 K CB 0.658 32.345 32.500 -1.355 0.000 1.055 107 K HN 0.679 nan 8.250 nan 0.000 0.477 108 I N 1.456 121.711 120.570 -0.525 0.000 2.676 108 I HA 0.649 4.816 4.170 -0.006 0.000 0.309 108 I C -0.529 175.440 176.117 -0.247 0.000 0.990 108 I CA -1.057 60.042 61.300 -0.335 0.000 1.168 108 I CB 1.720 39.457 38.000 -0.438 0.000 1.343 108 I HN 0.712 nan 8.210 nan 0.000 0.482 109 R N 1.770 122.267 120.500 -0.004 0.000 2.728 109 R HA 0.525 4.861 4.340 -0.006 0.000 0.274 109 R C -1.035 175.417 176.300 0.253 0.000 1.030 109 R CA -1.133 55.031 56.100 0.105 0.000 0.876 109 R CB 0.744 31.032 30.300 -0.019 0.000 1.259 109 R HN 0.694 nan 8.270 nan 0.000 0.468 110 R N -0.052 120.474 120.500 0.043 0.000 2.241 110 R HA -0.232 4.104 4.340 -0.006 0.000 0.315 110 R C -0.236 176.138 176.300 0.123 0.000 0.981 110 R CA 1.256 57.394 56.100 0.063 0.000 1.025 110 R CB -0.408 29.931 30.300 0.065 0.000 0.771 110 R HN 0.623 nan 8.270 nan 0.000 0.428 111 c N 0.164 118.807 118.600 0.072 0.000 2.534 111 c HA 0.622 5.189 4.570 -0.006 0.000 0.398 111 c C 0.922 175.072 174.090 0.100 0.000 1.609 111 c CA -0.409 55.922 56.329 0.002 0.000 1.916 111 c CB 0.884 43.338 42.510 -0.094 0.000 1.954 111 c HN 0.861 nan 8.230 nan 0.000 0.508 112 A N 0.871 123.637 122.820 -0.091 0.000 2.483 112 A HA 0.378 4.694 4.320 -0.006 0.000 0.238 112 A C -0.290 177.360 177.584 0.110 0.000 1.070 112 A CA 0.377 52.459 52.037 0.075 0.000 0.770 112 A CB 0.100 19.046 19.000 -0.090 0.000 1.008 112 A HN 0.769 nan 8.150 nan 0.000 0.497 113 Q N 1.478 121.372 119.800 0.157 0.000 2.333 113 Q HA 0.408 4.744 4.340 -0.006 0.000 0.265 113 Q C -2.512 173.548 176.000 0.100 0.000 0.989 113 Q CA -1.842 54.024 55.803 0.106 0.000 0.842 113 Q CB 1.040 29.836 28.738 0.097 0.000 1.262 113 Q HN 0.475 nan 8.270 nan 0.000 0.451 114 P HA 0.075 nan 4.420 nan 0.000 0.266 114 P C -0.417 176.928 177.300 0.075 0.000 1.195 114 P CA 0.333 63.483 63.100 0.082 0.000 0.768 114 P CB 0.792 32.535 31.700 0.072 0.000 0.838 115 S N 1.098 116.844 115.700 0.077 0.000 2.800 115 S HA 0.378 4.844 4.470 -0.006 0.000 0.293 115 S C 0.744 175.381 174.600 0.061 0.000 1.209 115 S CA -0.922 57.317 58.200 0.065 0.000 0.884 115 S CB 1.207 64.447 63.200 0.066 0.000 1.244 115 S HN 0.323 nan 8.310 nan 0.000 0.540 116 R N 0.203 120.733 120.500 0.049 0.000 2.189 116 R HA 0.025 4.361 4.340 -0.006 0.000 0.218 116 R C 1.354 177.673 176.300 0.032 0.000 1.074 116 R CA 1.793 57.917 56.100 0.040 0.000 0.991 116 R CB -0.495 29.823 30.300 0.030 0.000 0.883 116 R HN 0.854 nan 8.270 nan 0.000 0.457 117 T N -2.856 111.723 114.554 0.042 0.000 3.044 117 T HA 0.347 4.694 4.350 -0.006 0.000 0.260 117 T C 0.508 175.243 174.700 0.059 0.000 1.019 117 T CA -0.342 61.779 62.100 0.035 0.000 0.921 117 T CB 0.238 69.134 68.868 0.048 0.000 1.053 117 T HN -0.004 nan 8.240 nan 0.000 0.533 118 I N 1.650 122.268 120.570 0.080 0.000 2.531 118 I HA 0.424 4.590 4.170 -0.006 0.000 0.283 118 I C -1.065 175.124 176.117 0.121 0.000 1.083 118 I CA -0.637 60.729 61.300 0.111 0.000 1.071 118 I CB 1.831 39.912 38.000 0.136 0.000 1.210 118 I HN 0.107 nan 8.210 nan 0.000 0.450 119 Q N 3.002 122.896 119.800 0.157 0.000 2.501 119 Q HA 0.528 4.864 4.340 -0.006 0.000 0.288 119 Q C -0.546 175.610 176.000 0.260 0.000 1.051 119 Q CA -1.042 54.878 55.803 0.194 0.000 0.788 119 Q CB 2.995 31.868 28.738 0.224 0.000 1.469 119 Q HN 0.661 nan 8.270 nan 0.000 0.416 120 T N -1.608 113.068 114.554 0.204 0.000 2.874 120 T HA 0.666 5.012 4.350 -0.006 0.000 0.281 120 T C -0.361 174.433 174.700 0.157 0.000 0.994 120 T CA -0.598 61.608 62.100 0.177 0.000 1.015 120 T CB 0.832 69.760 68.868 0.100 0.000 1.028 120 T HN 0.435 nan 8.240 nan 0.000 0.523 121 I N 0.938 121.533 120.570 0.041 0.000 2.474 121 I HA 0.471 4.637 4.170 -0.006 0.000 0.294 121 I C -0.110 175.921 176.117 -0.143 0.000 1.005 121 I CA -0.330 60.842 61.300 -0.213 0.000 1.113 121 I CB 1.982 39.647 38.000 -0.558 0.000 1.289 121 I HN 0.822 nan 8.210 nan 0.000 0.436 122 S N 6.744 122.349 115.700 -0.158 0.000 2.572 122 S HA 0.437 4.904 4.470 -0.006 0.000 0.279 122 S C -0.051 174.496 174.600 -0.089 0.000 1.341 122 S CA -0.453 57.690 58.200 -0.095 0.000 1.043 122 S CB 0.311 63.459 63.200 -0.086 0.000 0.887 122 S HN 0.495 nan 8.310 nan 0.000 0.516 123 L N 3.138 124.333 121.223 -0.047 0.000 2.399 123 L HA 0.415 4.751 4.340 -0.006 0.000 0.266 123 L C -1.998 174.859 176.870 -0.021 0.000 1.114 123 L CA -2.087 52.739 54.840 -0.023 0.000 0.804 123 L CB 0.402 42.461 42.059 -0.001 0.000 1.146 123 L HN 0.399 nan 8.230 nan 0.000 0.451 124 P HA 0.200 nan 4.420 nan 0.000 0.277 124 P C -1.014 176.290 177.300 0.008 0.000 1.276 124 P CA -0.486 62.615 63.100 0.002 0.000 0.788 124 P CB 0.662 32.378 31.700 0.026 0.000 1.114 125 S N 0.005 115.708 115.700 0.006 0.000 2.654 125 S HA 0.390 4.856 4.470 -0.006 0.000 0.283 125 S C 0.175 174.780 174.600 0.008 0.000 1.180 125 S CA -0.577 57.621 58.200 -0.004 0.000 1.021 125 S CB 0.220 63.413 63.200 -0.011 0.000 1.018 125 S HN 0.309 nan 8.310 nan 0.000 0.532 126 M N 2.736 122.310 119.600 -0.043 0.000 2.336 126 M HA -0.031 4.446 4.480 -0.006 0.000 0.371 126 M C -0.144 176.160 176.300 0.007 0.000 1.542 126 M CA 0.977 56.203 55.300 -0.123 0.000 0.959 126 M CB -1.499 30.949 32.600 -0.253 0.000 2.033 126 M HN 0.772 nan 8.290 nan 0.000 0.472 127 Y N 0.626 120.940 120.300 0.023 0.000 3.001 127 Y HA -0.313 4.233 4.550 -0.007 0.000 0.207 127 Y C 0.441 176.340 175.900 -0.002 0.000 1.231 127 Y CA -0.073 58.042 58.100 0.026 0.000 1.024 127 Y CB -1.437 37.043 38.460 0.032 0.000 1.267 127 Y HN 0.750 nan 8.280 nan 0.000 0.501 128 N N 1.784 120.566 118.700 0.136 0.000 2.750 128 N HA 0.193 4.929 4.740 -0.006 0.000 0.253 128 N C -1.418 174.096 175.510 0.008 0.000 1.408 128 N CA -0.418 52.660 53.050 0.047 0.000 0.780 128 N CB 0.641 39.143 38.487 0.025 0.000 1.191 128 N HN 0.148 nan 8.380 nan 0.000 0.511 129 D N 1.038 121.421 120.400 -0.029 0.000 2.326 129 D HA 0.442 5.078 4.640 -0.006 0.000 0.248 129 D C -2.126 174.091 176.300 -0.139 0.000 1.001 129 D CA -1.175 52.780 54.000 -0.076 0.000 0.961 129 D CB 1.177 41.922 40.800 -0.092 0.000 1.183 129 D HN 0.302 nan 8.370 nan 0.000 0.502 130 P HA 0.067 nan 4.420 nan 0.000 0.272 130 P C -0.102 177.036 177.300 -0.270 0.000 1.230 130 P CA -0.354 62.652 63.100 -0.157 0.000 0.788 130 P CB 0.566 32.196 31.700 -0.117 0.000 0.949 131 Q N 0.841 120.507 119.800 -0.223 0.000 2.421 131 Q HA 0.177 4.513 4.340 -0.006 0.000 0.255 131 Q C -0.025 175.822 176.000 -0.254 0.000 1.013 131 Q CA 0.226 55.861 55.803 -0.280 0.000 0.895 131 Q CB 0.049 28.712 28.738 -0.125 0.000 1.271 131 Q HN 0.395 nan 8.270 nan 0.000 0.460 132 F N -0.178 119.762 119.950 -0.016 0.000 2.518 132 F HA 0.238 4.761 4.527 -0.007 0.000 0.359 132 F C 1.649 177.433 175.800 -0.026 0.000 1.118 132 F CA 1.269 59.258 58.000 -0.019 0.000 1.287 132 F CB 0.482 39.475 39.000 -0.012 0.000 1.132 132 F HN 0.797 nan 8.300 nan 0.000 0.587 133 G N 1.153 110.048 108.800 0.158 0.000 2.213 133 G HA2 -0.246 3.710 3.960 -0.006 0.000 0.226 133 G HA3 -0.246 3.710 3.960 -0.006 0.000 0.226 133 G C 0.194 175.104 174.900 0.016 0.000 0.992 133 G CA -0.152 44.985 45.100 0.062 0.000 0.632 133 G HN 0.669 nan 8.290 nan 0.000 0.511 134 T N 2.270 116.827 114.554 0.006 0.000 2.901 134 T HA 0.496 4.842 4.350 -0.006 0.000 0.301 134 T C 0.606 175.287 174.700 -0.032 0.000 1.012 134 T CA 0.699 62.784 62.100 -0.025 0.000 1.135 134 T CB 1.348 70.186 68.868 -0.049 0.000 0.936 134 T HN 0.301 nan 8.240 nan 0.000 0.539 135 S N 1.870 117.548 115.700 -0.037 0.000 2.537 135 S HA 0.473 4.939 4.470 -0.006 0.000 0.275 135 S C -0.047 174.524 174.600 -0.050 0.000 1.272 135 S CA -0.794 57.380 58.200 -0.044 0.000 1.050 135 S CB 0.146 63.323 63.200 -0.039 0.000 0.961 135 S HN 0.792 nan 8.310 nan 0.000 0.496 136 c N 1.959 120.522 118.600 -0.062 0.000 3.080 136 c HA 0.688 5.254 4.570 -0.006 0.000 0.307 136 c C -0.138 173.918 174.090 -0.056 0.000 1.311 136 c CA -1.091 55.198 56.329 -0.067 0.000 1.533 136 c CB 1.455 43.902 42.510 -0.106 0.000 1.970 136 c HN 0.974 nan 8.230 nan 0.000 0.467 137 E N 1.390 121.573 120.200 -0.029 0.000 2.221 137 E HA 0.834 5.180 4.350 -0.006 0.000 0.268 137 E C -1.220 175.386 176.600 0.010 0.000 0.933 137 E CA -0.536 55.861 56.400 -0.005 0.000 0.809 137 E CB 1.600 31.321 29.700 0.035 0.000 1.190 137 E HN 0.742 nan 8.360 nan 0.000 0.406 138 I N -1.268 119.309 120.570 0.012 0.000 2.785 138 I HA 0.637 4.803 4.170 -0.006 0.000 0.302 138 I C -0.993 175.124 176.117 -0.000 0.000 1.069 138 I CA -0.828 60.501 61.300 0.049 0.000 1.045 138 I CB 2.506 40.557 38.000 0.086 0.000 1.236 138 I HN 0.450 nan 8.210 nan 0.000 0.429 139 T N 2.345 116.896 114.554 -0.006 0.000 2.909 139 T HA 0.868 5.214 4.350 -0.006 0.000 0.299 139 T C -0.242 174.281 174.700 -0.295 0.000 1.073 139 T CA -0.773 61.198 62.100 -0.214 0.000 0.999 139 T CB 1.941 70.616 68.868 -0.321 0.000 1.098 139 T HN 1.260 nan 8.240 nan 0.000 0.477 140 G N 0.170 108.665 108.800 -0.508 0.000 2.368 140 G HA2 0.469 4.425 3.960 -0.006 0.000 0.293 140 G HA3 0.469 4.425 3.960 -0.006 0.000 0.293 140 G C -1.320 173.289 174.900 -0.485 0.000 1.467 140 G CA -0.740 44.111 45.100 -0.415 0.000 0.804 140 G HN 0.497 nan 8.290 nan 0.000 0.535 141 F N 1.551 121.368 119.950 -0.221 0.000 2.668 141 F HA 0.396 4.919 4.527 -0.006 0.000 0.297 141 F C 1.727 177.271 175.800 -0.428 0.000 1.124 141 F CA -0.082 57.706 58.000 -0.353 0.000 1.353 141 F CB 0.610 39.205 39.000 -0.674 0.000 0.992 141 F HN 0.615 nan 8.300 nan 0.000 0.524 142 G N 0.423 109.118 108.800 -0.175 0.000 2.667 142 G HA2 0.129 4.085 3.960 -0.006 0.000 0.250 142 G HA3 0.129 4.085 3.960 -0.006 0.000 0.250 142 G C 0.047 174.920 174.900 -0.044 0.000 1.212 142 G CA -0.682 44.280 45.100 -0.229 0.000 0.874 142 G HN 0.127 nan 8.290 nan 0.000 0.561 143 K N -0.084 120.379 120.400 0.105 0.000 2.518 143 K HA -0.006 4.310 4.320 -0.006 0.000 0.276 143 K C 0.913 177.563 176.600 0.083 0.000 0.974 143 K CA 0.448 56.851 56.287 0.192 0.000 0.986 143 K CB 0.914 33.542 32.500 0.213 0.000 0.901 143 K HN 0.608 nan 8.250 nan 0.000 0.497 144 E N 0.746 120.989 120.200 0.072 0.000 2.447 144 E HA -0.030 4.316 4.350 -0.006 0.000 0.195 144 E C 0.161 176.779 176.600 0.029 0.000 1.028 144 E CA 0.178 56.592 56.400 0.022 0.000 0.876 144 E CB 0.293 30.006 29.700 0.022 0.000 0.885 144 E HN 0.398 nan 8.360 nan 0.000 0.500 145 N N -0.704 118.026 118.700 0.051 0.000 2.446 145 N HA 0.061 4.797 4.740 -0.006 0.000 0.272 145 N C 0.009 175.560 175.510 0.067 0.000 1.127 145 N CA -0.102 52.978 53.050 0.050 0.000 0.896 145 N CB 1.897 40.410 38.487 0.043 0.000 1.658 145 N HN -0.264 nan 8.380 nan 0.000 0.483 146 S N 0.372 116.110 115.700 0.063 0.000 2.400 146 S HA -0.149 4.317 4.470 -0.006 0.000 0.232 146 S C 1.690 176.337 174.600 0.078 0.000 1.025 146 S CA 2.204 60.447 58.200 0.071 0.000 0.993 146 S CB -0.289 62.947 63.200 0.059 0.000 0.808 146 S HN 0.833 nan 8.310 nan 0.000 0.478 147 T N -0.465 114.133 114.554 0.073 0.000 3.088 147 T HA 0.057 4.403 4.350 -0.006 0.000 0.259 147 T C 0.216 174.984 174.700 0.114 0.000 1.122 147 T CA 0.031 62.182 62.100 0.085 0.000 1.095 147 T CB -0.240 68.671 68.868 0.072 0.000 0.930 147 T HN 0.068 nan 8.240 nan 0.000 0.508 148 D N 1.795 122.249 120.400 0.090 0.000 2.382 148 D HA 0.150 4.786 4.640 -0.006 0.000 0.240 148 D C 0.477 176.835 176.300 0.096 0.000 1.146 148 D CA -0.172 53.860 54.000 0.054 0.000 0.897 148 D CB 0.630 41.435 40.800 0.008 0.000 1.197 148 D HN 0.592 nan 8.370 nan 0.000 0.432 149 Y N -0.846 119.452 120.300 -0.003 0.000 2.500 149 Y HA 0.441 4.987 4.550 -0.006 0.000 0.246 149 Y C -0.207 175.616 175.900 -0.128 0.000 1.146 149 Y CA -0.577 57.494 58.100 -0.048 0.000 1.230 149 Y CB 0.161 38.599 38.460 -0.037 0.000 1.214 149 Y HN 0.067 nan 8.280 nan 0.000 0.526 150 L N 0.397 121.338 121.223 -0.471 0.000 2.323 150 L HA 0.494 4.830 4.340 -0.006 0.000 0.265 150 L C -1.145 175.630 176.870 -0.158 0.000 1.012 150 L CA -1.420 53.177 54.840 -0.406 0.000 0.820 150 L CB 1.596 43.377 42.059 -0.463 0.000 1.334 150 L HN -0.126 nan 8.230 nan 0.000 0.427 151 Y N 0.749 121.021 120.300 -0.048 0.000 2.419 151 Y HA 0.448 4.993 4.550 -0.007 0.000 0.328 151 Y C -1.875 174.026 175.900 0.002 0.000 1.162 151 Y CA -3.063 55.033 58.100 -0.007 0.000 1.174 151 Y CB 0.081 38.536 38.460 -0.007 0.000 1.228 151 Y HN 0.308 nan 8.280 nan 0.000 0.473 152 P HA 0.025 nan 4.420 nan 0.000 0.270 152 P C 0.047 177.464 177.300 0.195 0.000 1.223 152 P CA -0.044 63.190 63.100 0.223 0.000 0.785 152 P CB 1.396 33.286 31.700 0.316 0.000 0.923 153 E N 0.322 120.597 120.200 0.124 0.000 2.318 153 E HA -0.069 4.277 4.350 -0.006 0.000 0.193 153 E C 0.593 177.279 176.600 0.144 0.000 0.998 153 E CA 0.841 57.272 56.400 0.052 0.000 0.859 153 E CB 0.063 29.752 29.700 -0.018 0.000 0.812 153 E HN 0.391 nan 8.360 nan 0.000 0.492 154 Q N 0.116 120.038 119.800 0.203 0.000 2.274 154 Q HA 0.385 4.721 4.340 -0.006 0.000 0.260 154 Q C -1.145 175.065 176.000 0.350 0.000 0.974 154 Q CA -0.866 55.078 55.803 0.236 0.000 0.876 154 Q CB 1.200 29.889 28.738 -0.082 0.000 1.297 154 Q HN 0.215 nan 8.270 nan 0.000 0.446 155 L N 2.895 124.169 121.223 0.085 0.000 2.485 155 L HA 0.224 4.561 4.340 -0.006 0.000 0.275 155 L C -0.871 175.864 176.870 -0.224 0.000 1.207 155 L CA 1.107 55.630 54.840 -0.528 0.000 0.855 155 L CB 0.274 41.904 42.059 -0.715 0.000 1.114 155 L HN 0.680 nan 8.230 nan 0.000 0.485 156 K N 4.628 124.802 120.400 -0.377 0.000 2.400 156 K HA 0.788 5.105 4.320 -0.006 0.000 0.246 156 K C -1.110 175.301 176.600 -0.317 0.000 0.995 156 K CA -0.924 55.173 56.287 -0.317 0.000 0.840 156 K CB 2.198 34.473 32.500 -0.375 0.000 1.293 156 K HN 0.667 nan 8.250 nan 0.000 0.445 157 M N -1.728 117.726 119.600 -0.244 0.000 2.578 157 M HA 0.568 5.044 4.480 -0.006 0.000 0.276 157 M C -0.880 175.339 176.300 -0.136 0.000 1.245 157 M CA -0.390 54.803 55.300 -0.178 0.000 0.871 157 M CB 2.256 34.766 32.600 -0.150 0.000 1.722 157 M HN 0.486 nan 8.290 nan 0.000 0.473 158 T N 0.176 114.676 114.554 -0.091 0.000 2.711 158 T HA 0.830 5.176 4.350 -0.006 0.000 0.302 158 T C -1.942 172.729 174.700 -0.048 0.000 1.373 158 T CA -0.550 61.507 62.100 -0.072 0.000 1.000 158 T CB 1.764 70.590 68.868 -0.071 0.000 1.483 158 T HN 0.796 nan 8.240 nan 0.000 0.499 159 V N 2.561 122.447 119.914 -0.047 0.000 2.588 159 V HA 0.798 4.914 4.120 -0.006 0.000 0.304 159 V C -0.103 175.959 176.094 -0.054 0.000 1.042 159 V CA -0.524 61.748 62.300 -0.045 0.000 0.877 159 V CB 1.372 33.170 31.823 -0.042 0.000 0.996 159 V HN 0.869 nan 8.190 nan 0.000 0.425 160 V N 2.061 121.939 119.914 -0.060 0.000 3.141 160 V HA 0.738 4.854 4.120 -0.006 0.000 0.312 160 V C -0.788 175.259 176.094 -0.077 0.000 1.157 160 V CA -1.139 61.118 62.300 -0.071 0.000 1.041 160 V CB 2.313 34.108 31.823 -0.048 0.000 1.071 160 V HN 0.754 nan 8.190 nan 0.000 0.441 161 K N 1.281 121.632 120.400 -0.081 0.000 2.207 161 K HA 0.649 4.965 4.320 -0.006 0.000 0.255 161 K C -1.435 175.150 176.600 -0.025 0.000 0.941 161 K CA -0.878 55.374 56.287 -0.058 0.000 0.825 161 K CB 2.032 34.494 32.500 -0.064 0.000 1.119 161 K HN 0.475 nan 8.250 nan 0.000 0.430 162 L N 3.095 124.328 121.223 0.016 0.000 2.453 162 L HA 0.225 4.561 4.340 -0.006 0.000 0.272 162 L C -0.028 176.939 176.870 0.161 0.000 1.182 162 L CA 0.597 55.499 54.840 0.104 0.000 0.858 162 L CB 0.159 42.307 42.059 0.149 0.000 1.120 162 L HN 0.460 nan 8.230 nan 0.000 0.474 163 I N 1.791 122.440 120.570 0.131 0.000 2.493 163 I HA 0.310 4.476 4.170 -0.006 0.000 0.298 163 I C 0.339 176.248 176.117 -0.346 0.000 0.998 163 I CA -0.674 60.613 61.300 -0.020 0.000 1.137 163 I CB 1.966 39.974 38.000 0.014 0.000 1.310 163 I HN 0.709 nan 8.210 nan 0.000 0.445 164 S N 3.712 118.942 115.700 -0.784 0.000 2.584 164 S HA 0.013 4.479 4.470 -0.006 0.000 0.270 164 S C 1.148 175.296 174.600 -0.753 0.000 1.346 164 S CA -0.096 57.071 58.200 -1.723 0.000 1.018 164 S CB 0.568 63.121 63.200 -1.078 0.000 0.899 164 S HN 0.823 nan 8.310 nan 0.000 0.542 165 H N 1.685 120.330 119.070 -0.707 0.000 2.387 165 H HA -0.102 4.450 4.556 -0.006 0.000 0.299 165 H C 2.416 177.612 175.328 -0.220 0.000 1.090 165 H CA 1.468 57.355 56.048 -0.268 0.000 1.332 165 H CB -0.018 29.675 29.762 -0.115 0.000 1.386 165 H HN 0.774 nan 8.280 nan 0.000 0.516 166 R N 0.802 121.126 120.500 -0.293 0.000 2.083 166 R HA -0.179 4.157 4.340 -0.006 0.000 0.237 166 R C 2.424 178.553 176.300 -0.285 0.000 1.137 166 R CA 2.084 58.007 56.100 -0.295 0.000 0.951 166 R CB -0.190 29.981 30.300 -0.215 0.000 0.851 166 R HN 0.486 nan 8.270 nan 0.000 0.434 167 E N -0.470 119.537 120.200 -0.322 0.000 2.072 167 E HA -0.198 4.148 4.350 -0.006 0.000 0.191 167 E C 1.870 178.116 176.600 -0.590 0.000 0.985 167 E CA 1.194 57.334 56.400 -0.433 0.000 0.801 167 E CB -0.132 29.325 29.700 -0.404 0.000 0.750 167 E HN 0.436 nan 8.360 nan 0.000 0.452 168 c N 1.052 119.461 118.600 -0.319 0.000 2.432 168 c HA -0.028 4.538 4.570 -0.006 0.000 0.282 168 c C 1.828 175.955 174.090 0.062 0.000 1.388 168 c CA 0.380 56.667 56.329 -0.070 0.000 1.777 168 c CB -0.874 41.721 42.510 0.141 0.000 1.882 168 c HN 0.411 nan 8.230 nan 0.000 0.520 169 Q N -0.044 119.732 119.800 -0.040 0.000 3.181 169 Q HA 0.052 4.388 4.340 -0.006 0.000 0.293 169 Q C 0.725 176.711 176.000 -0.023 0.000 1.406 169 Q CA -0.164 55.637 55.803 -0.004 0.000 1.026 169 Q CB -0.465 28.165 28.738 -0.181 0.000 1.630 169 Q HN 0.661 nan 8.270 nan 0.000 0.553 170 H N 0.059 119.183 119.070 0.090 0.000 3.318 170 H HA -0.332 4.220 4.556 -0.006 0.000 0.298 170 H C -0.018 175.269 175.328 -0.068 0.000 0.921 170 H CA 1.962 58.020 56.048 0.017 0.000 1.157 170 H CB -0.310 29.456 29.762 0.006 0.000 1.344 170 H HN 0.571 nan 8.280 nan 0.000 0.374 171 Y N -1.284 118.972 120.300 -0.074 0.000 2.762 171 Y HA 0.022 4.568 4.550 -0.006 0.000 0.218 171 Y C 1.675 177.386 175.900 -0.315 0.000 0.960 171 Y CA 0.661 58.603 58.100 -0.264 0.000 1.070 171 Y CB -0.415 37.950 38.460 -0.159 0.000 1.045 171 Y HN -0.076 nan 8.280 nan 0.000 0.466 172 Y N -0.255 120.216 120.300 0.285 0.000 2.527 172 Y HA 0.392 4.938 4.550 -0.007 0.000 0.247 172 Y C 1.181 177.183 175.900 0.170 0.000 1.138 172 Y CA -0.279 57.956 58.100 0.225 0.000 1.228 172 Y CB 0.303 38.944 38.460 0.301 0.000 1.252 172 Y HN 0.502 nan 8.280 nan 0.000 0.531 173 G N 0.589 109.538 108.800 0.248 0.000 2.582 173 G HA2 -0.347 3.609 3.960 -0.006 0.000 0.288 173 G HA3 -0.347 3.609 3.960 -0.006 0.000 0.288 173 G C 1.218 176.215 174.900 0.162 0.000 1.247 173 G CA 0.515 45.704 45.100 0.148 0.000 0.972 173 G HN 0.218 nan 8.290 nan 0.000 0.557 174 S N 0.969 116.740 115.700 0.118 0.000 2.607 174 S HA 0.072 4.538 4.470 -0.006 0.000 0.224 174 S C 1.799 176.491 174.600 0.154 0.000 0.969 174 S CA 1.280 59.552 58.200 0.121 0.000 0.927 174 S CB -0.018 63.224 63.200 0.071 0.000 0.772 174 S HN 0.517 nan 8.310 nan 0.000 0.533 175 E N 1.196 121.502 120.200 0.177 0.000 2.208 175 E HA -0.055 4.291 4.350 -0.006 0.000 0.193 175 E C 0.759 177.494 176.600 0.225 0.000 0.988 175 E CA 0.594 57.084 56.400 0.148 0.000 0.828 175 E CB -0.030 29.724 29.700 0.091 0.000 0.763 175 E HN 0.476 nan 8.360 nan 0.000 0.478 176 V N 0.872 120.978 119.914 0.320 0.000 2.461 176 V HA 0.289 4.406 4.120 -0.006 0.000 0.275 176 V C 0.315 176.558 176.094 0.249 0.000 1.047 176 V CA -0.576 61.919 62.300 0.326 0.000 0.955 176 V CB 0.990 33.019 31.823 0.344 0.000 0.988 176 V HN 0.029 nan 8.190 nan 0.000 0.471 177 T N 0.797 115.422 114.554 0.118 0.000 2.889 177 T HA 0.414 4.760 4.350 -0.006 0.000 0.278 177 T C 1.178 175.686 174.700 -0.320 0.000 0.995 177 T CA 0.163 62.254 62.100 -0.017 0.000 0.966 177 T CB 1.285 70.190 68.868 0.063 0.000 1.237 177 T HN 1.011 nan 8.240 nan 0.000 0.591 178 T N -2.164 112.185 114.554 -0.341 0.000 3.118 178 T HA 0.133 4.479 4.350 -0.006 0.000 0.260 178 T C 1.144 175.660 174.700 -0.308 0.000 1.139 178 T CA 0.293 62.154 62.100 -0.398 0.000 1.085 178 T CB -0.393 68.300 68.868 -0.292 0.000 0.934 178 T HN 0.655 nan 8.240 nan 0.000 0.518 179 K N 0.354 120.621 120.400 -0.222 0.000 2.417 179 K HA 0.359 4.676 4.320 -0.006 0.000 0.196 179 K C 0.148 176.809 176.600 0.101 0.000 1.023 179 K CA 0.105 56.318 56.287 -0.124 0.000 1.122 179 K CB 0.055 32.535 32.500 -0.034 0.000 0.850 179 K HN 0.455 nan 8.250 nan 0.000 0.521 180 M N 0.745 120.362 119.600 0.029 0.000 2.644 180 M HA 0.455 4.931 4.480 -0.006 0.000 0.304 180 M C -1.014 175.322 176.300 0.059 0.000 1.215 180 M CA -0.838 54.513 55.300 0.085 0.000 0.871 180 M CB 2.242 34.902 32.600 0.099 0.000 1.740 180 M HN -0.152 nan 8.290 nan 0.000 0.464 181 L N 0.750 122.041 121.223 0.114 0.000 2.410 181 L HA 0.560 4.896 4.340 -0.006 0.000 0.270 181 L C -1.375 175.604 176.870 0.182 0.000 0.983 181 L CA -0.737 54.193 54.840 0.150 0.000 0.822 181 L CB 2.228 44.379 42.059 0.153 0.000 1.285 181 L HN 0.759 nan 8.230 nan 0.000 0.409 182 c N 2.595 121.291 118.600 0.161 0.000 2.358 182 c HA 0.929 5.495 4.570 -0.006 0.000 0.342 182 c C 0.428 174.625 174.090 0.179 0.000 1.234 182 c CA -0.454 55.986 56.329 0.186 0.000 1.969 182 c CB 0.843 43.463 42.510 0.183 0.000 2.346 182 c HN 0.875 nan 8.230 nan 0.000 0.525 183 A N 1.661 124.614 122.820 0.222 0.000 2.547 183 A HA 0.973 5.289 4.320 -0.006 0.000 0.297 183 A C -0.507 177.160 177.584 0.138 0.000 1.056 183 A CA 0.336 52.437 52.037 0.107 0.000 0.688 183 A CB 1.284 20.233 19.000 -0.084 0.000 1.282 183 A HN 1.643 nan 8.150 nan 0.000 0.400 184 A N 0.282 123.110 122.820 0.014 0.000 5.450 184 A HA 0.619 4.935 4.320 -0.006 0.000 0.198 184 A C 0.427 177.881 177.584 -0.215 0.000 0.883 184 A CA 0.472 52.471 52.037 -0.063 0.000 0.784 184 A CB -0.678 18.259 19.000 -0.104 0.000 2.043 184 A HN 1.105 nan 8.150 nan 0.000 0.994 185 Q N -1.658 117.912 119.800 -0.384 0.000 2.011 185 Q HA -0.356 3.980 4.340 -0.006 0.000 0.190 185 Q C -0.527 175.467 176.000 -0.009 0.000 0.863 185 Q CA 2.258 57.967 55.803 -0.156 0.000 1.354 185 Q CB -1.088 27.616 28.738 -0.057 0.000 2.017 185 Q HN 0.789 nan 8.270 nan 0.000 0.556 186 W N -2.187 119.105 121.300 -0.014 0.000 4.706 186 W HA -0.277 4.379 4.660 -0.007 0.000 0.366 186 W C 0.947 177.456 176.519 -0.018 0.000 1.382 186 W CA 0.606 57.938 57.345 -0.021 0.000 0.832 186 W CB -1.389 28.048 29.460 -0.039 0.000 2.504 186 W HN 0.089 nan 8.180 nan 0.000 1.403 187 K N -1.157 119.304 120.400 0.101 0.000 2.335 187 K HA 0.186 4.502 4.320 -0.006 0.000 0.195 187 K C 1.027 177.650 176.600 0.038 0.000 1.058 187 K CA 0.998 57.324 56.287 0.065 0.000 0.988 187 K CB 0.666 33.181 32.500 0.026 0.000 0.880 187 K HN 0.095 nan 8.250 nan 0.000 0.513 188 T N 0.482 115.047 114.554 0.019 0.000 2.908 188 T HA 0.481 4.828 4.350 -0.006 0.000 0.290 188 T C -1.774 172.943 174.700 0.029 0.000 1.034 188 T CA -0.467 61.635 62.100 0.004 0.000 1.010 188 T CB 1.562 70.413 68.868 -0.028 0.000 1.068 188 T HN 0.056 nan 8.240 nan 0.000 0.481 189 D N 0.238 120.658 120.400 0.033 0.000 2.764 189 D HA 0.343 4.979 4.640 -0.006 0.000 0.293 189 D C -0.872 175.461 176.300 0.055 0.000 1.287 189 D CA -0.238 53.802 54.000 0.068 0.000 0.768 189 D CB 1.228 42.090 40.800 0.102 0.000 1.288 189 D HN 0.620 nan 8.370 nan 0.000 0.426 190 S N -0.479 115.270 115.700 0.081 0.000 2.693 190 S HA 0.796 5.262 4.470 -0.006 0.000 0.276 190 S C 0.014 174.634 174.600 0.034 0.000 1.192 190 S CA -0.492 57.741 58.200 0.056 0.000 0.994 190 S CB 1.538 64.787 63.200 0.081 0.000 1.012 190 S HN 0.724 nan 8.310 nan 0.000 0.550 191 c N -0.179 118.437 118.600 0.027 0.000 3.316 191 c HA 0.452 5.018 4.570 -0.006 0.000 0.360 191 c C -1.028 173.093 174.090 0.051 0.000 1.560 191 c CA -0.586 55.769 56.329 0.042 0.000 1.229 191 c CB 0.904 43.448 42.510 0.056 0.000 1.823 191 c HN 1.030 nan 8.230 nan 0.000 0.440 192 Q N 0.615 120.468 119.800 0.089 0.000 2.304 192 Q HA 0.349 4.685 4.340 -0.006 0.000 0.301 192 Q C 1.111 177.180 176.000 0.114 0.000 1.063 192 Q CA 1.577 57.457 55.803 0.128 0.000 0.947 192 Q CB 0.234 29.084 28.738 0.186 0.000 1.201 192 Q HN 1.390 nan 8.270 nan 0.000 0.389 193 G N 2.593 111.437 108.800 0.074 0.000 2.234 193 G HA2 -0.228 3.728 3.960 -0.006 0.000 0.235 193 G HA3 -0.228 3.728 3.960 -0.006 0.000 0.235 193 G C 0.368 175.246 174.900 -0.037 0.000 0.997 193 G CA 0.191 45.197 45.100 -0.156 0.000 0.623 193 G HN 0.693 nan 8.290 nan 0.000 0.514 194 D N 1.092 121.500 120.400 0.014 0.000 2.350 194 D HA 0.221 4.857 4.640 -0.006 0.000 0.213 194 D C 1.263 177.615 176.300 0.087 0.000 1.031 194 D CA 0.602 54.643 54.000 0.069 0.000 0.861 194 D CB 0.216 41.041 40.800 0.041 0.000 0.926 194 D HN 0.361 nan 8.370 nan 0.000 0.520 195 S N -0.364 115.367 115.700 0.052 0.000 2.561 195 S HA 0.262 4.728 4.470 -0.006 0.000 0.294 195 S C 1.614 176.185 174.600 -0.049 0.000 1.294 195 S CA 0.854 59.064 58.200 0.018 0.000 1.055 195 S CB 0.906 64.133 63.200 0.045 0.000 0.819 195 S HN 0.482 nan 8.310 nan 0.000 0.503 196 G N 2.104 110.871 108.800 -0.055 0.000 2.253 196 G HA2 -0.213 3.743 3.960 -0.006 0.000 0.251 196 G HA3 -0.213 3.743 3.960 -0.006 0.000 0.251 196 G C 0.488 175.430 174.900 0.069 0.000 0.998 196 G CA 0.068 45.141 45.100 -0.046 0.000 0.621 196 G HN 1.157 nan 8.290 nan 0.000 0.524 197 G N 1.050 109.943 108.800 0.155 0.000 2.667 197 G HA2 0.531 4.487 3.960 -0.006 0.000 0.250 197 G HA3 0.531 4.487 3.960 -0.006 0.000 0.250 197 G C -1.892 173.167 174.900 0.265 0.000 1.212 197 G CA 0.022 45.295 45.100 0.288 0.000 0.874 197 G HN 0.442 nan 8.290 nan 0.000 0.561 198 P HA 0.314 nan 4.420 nan 0.000 0.290 198 P C -1.101 176.314 177.300 0.191 0.000 1.275 198 P CA -0.684 62.564 63.100 0.247 0.000 0.841 198 P CB 2.069 33.950 31.700 0.302 0.000 1.042 199 L N 4.366 125.644 121.223 0.092 0.000 2.295 199 L HA 0.353 4.689 4.340 -0.006 0.000 0.281 199 L C -1.069 175.767 176.870 -0.056 0.000 1.018 199 L CA -0.597 54.205 54.840 -0.063 0.000 0.841 199 L CB 0.799 42.662 42.059 -0.326 0.000 1.218 199 L HN 0.033 nan 8.230 nan 0.000 0.424 200 V N 4.374 124.273 119.914 -0.025 0.000 2.427 200 V HA 0.516 4.632 4.120 -0.006 0.000 0.286 200 V C -0.200 175.853 176.094 -0.069 0.000 1.034 200 V CA -0.386 61.877 62.300 -0.062 0.000 0.893 200 V CB 1.267 33.073 31.823 -0.028 0.000 0.982 200 V HN 0.885 nan 8.190 nan 0.000 0.452 201 c N 2.742 121.287 118.600 -0.091 0.000 2.563 201 c HA 0.553 5.119 4.570 -0.006 0.000 0.314 201 c C 0.613 174.658 174.090 -0.076 0.000 1.199 201 c CA -0.773 55.510 56.329 -0.076 0.000 1.564 201 c CB 1.627 44.088 42.510 -0.080 0.000 2.173 201 c HN 0.827 nan 8.230 nan 0.000 0.485 202 S N 2.322 117.988 115.700 -0.056 0.000 2.422 202 S HA 0.435 4.901 4.470 -0.006 0.000 0.283 202 S C -0.609 173.960 174.600 -0.051 0.000 1.163 202 S CA -0.261 57.910 58.200 -0.049 0.000 1.054 202 S CB -0.271 62.911 63.200 -0.029 0.000 0.967 202 S HN 0.652 nan 8.310 nan 0.000 0.499 203 L N 5.937 127.127 121.223 -0.055 0.000 2.295 203 L HA 0.408 4.744 4.340 -0.006 0.000 0.281 203 L C -0.025 176.821 176.870 -0.041 0.000 1.018 203 L CA -0.280 54.529 54.840 -0.051 0.000 0.841 203 L CB 0.371 42.397 42.059 -0.055 0.000 1.218 203 L HN 0.889 nan 8.230 nan 0.000 0.424 204 Q N 3.857 123.636 119.800 -0.035 0.000 2.463 204 Q HA -0.232 4.104 4.340 -0.006 0.000 0.299 204 Q C 0.985 176.971 176.000 -0.024 0.000 1.353 204 Q CA 0.716 56.502 55.803 -0.027 0.000 0.828 204 Q CB -1.591 27.131 28.738 -0.026 0.000 1.157 204 Q HN 1.234 nan 8.270 nan 0.000 0.436 205 G N -0.252 108.534 108.800 -0.023 0.000 2.205 205 G HA2 -0.387 3.569 3.960 -0.006 0.000 0.261 205 G HA3 -0.387 3.569 3.960 -0.006 0.000 0.261 205 G C 0.095 174.983 174.900 -0.020 0.000 0.980 205 G CA 0.500 45.590 45.100 -0.017 0.000 0.632 205 G HN 0.426 nan 8.290 nan 0.000 0.533 206 R N 0.105 120.585 120.500 -0.032 0.000 2.514 206 R HA 0.637 4.973 4.340 -0.006 0.000 0.301 206 R C 0.435 176.692 176.300 -0.073 0.000 0.962 206 R CA -1.079 54.994 56.100 -0.044 0.000 0.882 206 R CB 0.336 30.609 30.300 -0.045 0.000 1.143 206 R HN 0.070 nan 8.270 nan 0.000 0.452 207 M N 3.347 122.887 119.600 -0.100 0.000 2.251 207 M HA 0.134 4.610 4.480 -0.006 0.000 0.346 207 M C -0.551 175.611 176.300 -0.231 0.000 1.499 207 M CA 0.556 55.749 55.300 -0.178 0.000 1.128 207 M CB 0.630 33.073 32.600 -0.262 0.000 1.809 207 M HN 0.552 nan 8.290 nan 0.000 0.464 208 T N 3.932 118.368 114.554 -0.196 0.000 2.863 208 T HA 0.404 4.750 4.350 -0.006 0.000 0.285 208 T C -0.093 174.499 174.700 -0.180 0.000 1.009 208 T CA -0.754 61.243 62.100 -0.171 0.000 0.989 208 T CB 2.155 70.963 68.868 -0.101 0.000 1.004 208 T HN 0.522 nan 8.240 nan 0.000 0.455 209 L N 3.897 125.022 121.223 -0.163 0.000 2.401 209 L HA 0.226 4.562 4.340 -0.006 0.000 0.283 209 L C 0.810 177.656 176.870 -0.040 0.000 1.151 209 L CA 0.519 55.291 54.840 -0.113 0.000 0.942 209 L CB -0.382 41.625 42.059 -0.087 0.000 1.283 209 L HN 0.780 nan 8.230 nan 0.000 0.442 210 T N 2.782 117.310 114.554 -0.043 0.000 2.937 210 T HA 0.166 4.512 4.350 -0.006 0.000 0.260 210 T C 0.776 175.492 174.700 0.026 0.000 1.051 210 T CA 0.787 62.878 62.100 -0.015 0.000 1.141 210 T CB 0.354 69.191 68.868 -0.053 0.000 0.879 210 T HN 0.722 nan 8.240 nan 0.000 0.459 211 G N -0.101 108.712 108.800 0.022 0.000 2.695 211 G HA2 0.689 4.645 3.960 -0.006 0.000 0.290 211 G HA3 0.689 4.645 3.960 -0.006 0.000 0.290 211 G C -1.820 173.182 174.900 0.170 0.000 1.410 211 G CA -0.791 44.370 45.100 0.103 0.000 0.844 211 G HN 0.252 nan 8.290 nan 0.000 0.478 212 I N 0.670 121.384 120.570 0.240 0.000 2.466 212 I HA 0.258 4.424 4.170 -0.006 0.000 0.289 212 I C -0.011 176.246 176.117 0.233 0.000 1.026 212 I CA -1.042 60.379 61.300 0.202 0.000 1.078 212 I CB 2.324 40.375 38.000 0.085 0.000 1.249 212 I HN 0.139 nan 8.210 nan 0.000 0.429 213 V N 5.146 125.186 119.914 0.210 0.000 2.509 213 V HA -0.037 4.080 4.120 -0.006 0.000 0.297 213 V C 0.847 176.890 176.094 -0.085 0.000 1.014 213 V CA 0.817 63.084 62.300 -0.056 0.000 1.127 213 V CB 0.767 32.611 31.823 0.034 0.000 0.925 213 V HN 0.983 nan 8.190 nan 0.000 0.480 214 S N 4.923 120.491 115.700 -0.221 0.000 3.249 214 S HA 0.335 4.801 4.470 -0.006 0.000 0.237 214 S C -0.058 174.536 174.600 -0.010 0.000 1.007 214 S CA -0.012 58.189 58.200 0.003 0.000 0.811 214 S CB 0.560 63.829 63.200 0.114 0.000 0.832 214 S HN 0.879 nan 8.310 nan 0.000 0.573 215 W N 0.053 121.170 121.300 -0.305 0.000 2.959 215 W HA 0.647 5.303 4.660 -0.007 0.000 0.358 215 W C -0.618 175.770 176.519 -0.219 0.000 1.228 215 W CA -0.569 56.601 57.345 -0.291 0.000 1.183 215 W CB 0.407 29.705 29.460 -0.270 0.000 1.467 215 W HN 0.617 nan 8.180 nan 0.000 0.578 216 G N 1.233 110.142 108.800 0.182 0.000 2.404 216 G HA2 0.396 4.353 3.960 -0.006 0.000 0.298 216 G HA3 0.396 4.353 3.960 -0.006 0.000 0.298 216 G C -1.975 173.084 174.900 0.266 0.000 1.577 216 G CA -1.140 44.014 45.100 0.092 0.000 0.847 216 G HN 0.675 nan 8.290 nan 0.000 0.598 220 c N -0.111 118.528 118.600 0.066 0.000 2.446 220 c HA 0.746 5.312 4.570 -0.006 0.000 0.329 220 c C 0.966 175.100 174.090 0.073 0.000 1.166 220 c CA 0.651 57.023 56.329 0.071 0.000 1.341 220 c CB 0.204 42.753 42.510 0.064 0.000 1.970 220 c HN 2.505 nan 8.230 nan 0.000 0.452 221 A N 3.039 125.922 122.820 0.105 0.000 2.872 221 A HA -0.164 4.152 4.320 -0.006 0.000 0.273 221 A C 0.396 178.045 177.584 0.109 0.000 1.442 221 A CA 1.291 53.413 52.037 0.141 0.000 0.801 221 A CB -1.994 17.068 19.000 0.103 0.000 1.031 221 A HN 0.830 nan 8.150 nan 0.000 0.582 222 L N -1.265 119.981 121.223 0.038 0.000 2.583 222 L HA 0.199 4.535 4.340 -0.006 0.000 0.165 222 L C 1.592 178.241 176.870 -0.368 0.000 1.560 222 L CA 0.148 54.923 54.840 -0.109 0.000 3.120 222 L CB -0.477 41.516 42.059 -0.111 0.000 2.974 222 L HN 0.436 nan 8.230 nan 0.000 0.955 223 D N 0.706 119.674 120.400 -2.387 0.000 3.198 223 D HA -0.193 4.443 4.640 -0.006 0.000 0.194 223 D C -0.084 175.456 176.300 -1.267 0.000 1.219 223 D CA 1.278 54.242 54.000 -1.726 0.000 0.742 223 D CB -0.573 39.521 40.800 -1.177 0.000 0.962 223 D HN 0.210 nan 8.370 nan 0.000 0.387 224 K N 0.103 119.985 120.400 -0.864 0.000 2.679 224 K HA 0.322 4.638 4.320 -0.006 0.000 0.188 224 K C -2.519 174.089 176.600 0.014 0.000 1.055 224 K CA -1.624 54.385 56.287 -0.464 0.000 1.006 224 K CB 1.666 34.019 32.500 -0.245 0.000 1.317 224 K HN 0.019 nan 8.250 nan 0.000 0.584 225 P HA 0.021 nan 4.420 nan 0.000 0.271 225 P C 0.502 177.964 177.300 0.269 0.000 1.233 225 P CA -0.159 63.163 63.100 0.370 0.000 0.789 225 P CB 0.657 32.590 31.700 0.388 0.000 0.951 226 G N -0.057 108.860 108.800 0.195 0.000 2.467 226 G HA2 0.446 4.402 3.960 -0.006 0.000 0.257 226 G HA3 0.446 4.402 3.960 -0.006 0.000 0.257 226 G C -0.904 173.896 174.900 -0.166 0.000 1.227 226 G CA -0.286 44.796 45.100 -0.029 0.000 0.835 226 G HN 0.335 nan 8.290 nan 0.000 0.556 227 V N 2.015 121.515 119.914 -0.690 0.000 2.459 227 V HA 0.454 4.571 4.120 -0.006 0.000 0.295 227 V C -1.029 174.613 176.094 -0.754 0.000 1.029 227 V CA -0.689 61.155 62.300 -0.760 0.000 0.874 227 V CB 1.009 31.794 31.823 -1.729 0.000 0.985 227 V HN 0.624 nan 8.190 nan 0.000 0.438 228 Y N 0.764 120.944 120.300 -0.201 0.000 2.485 228 Y HA 0.499 5.045 4.550 -0.007 0.000 0.345 228 Y C 0.822 176.723 175.900 0.002 0.000 0.998 228 Y CA -1.039 57.020 58.100 -0.069 0.000 1.059 228 Y CB 1.622 40.070 38.460 -0.021 0.000 1.234 228 Y HN 0.523 nan 8.280 nan 0.000 0.461 229 T N 3.013 117.664 114.554 0.161 0.000 2.853 229 T HA 0.094 4.440 4.350 -0.006 0.000 0.298 229 T C 0.340 175.162 174.700 0.203 0.000 0.978 229 T CA -0.361 61.822 62.100 0.137 0.000 1.152 229 T CB -0.017 68.837 68.868 -0.024 0.000 0.914 229 T HN 0.412 nan 8.240 nan 0.000 0.539 230 R N 3.991 124.666 120.500 0.291 0.000 2.441 230 R HA 0.175 4.511 4.340 -0.006 0.000 0.300 230 R C 1.087 177.638 176.300 0.419 0.000 1.284 230 R CA -0.279 55.994 56.100 0.288 0.000 1.069 230 R CB -0.285 30.147 30.300 0.220 0.000 1.087 230 R HN 0.535 nan 8.270 nan 0.000 0.519 231 V N 2.504 122.596 119.914 0.296 0.000 2.324 231 V HA -0.322 3.795 4.120 -0.006 0.000 0.250 231 V C 2.243 178.538 176.094 0.335 0.000 1.060 231 V CA 2.328 64.814 62.300 0.310 0.000 1.042 231 V CB -0.516 31.409 31.823 0.170 0.000 0.650 231 V HN 0.886 nan 8.190 nan 0.000 0.450 232 S N -0.374 115.480 115.700 0.258 0.000 2.465 232 S HA -0.279 4.187 4.470 -0.006 0.000 0.241 232 S C 1.730 176.517 174.600 0.312 0.000 1.000 232 S CA 1.813 60.155 58.200 0.236 0.000 0.964 232 S CB -0.661 62.663 63.200 0.208 0.000 0.763 232 S HN 0.809 nan 8.310 nan 0.000 0.512 233 H N -0.475 118.735 119.070 0.232 0.000 2.551 233 H HA 0.396 4.948 4.556 -0.006 0.000 0.271 233 H C 0.156 175.377 175.328 -0.179 0.000 0.984 233 H CA -0.016 56.089 56.048 0.095 0.000 1.164 233 H CB -0.015 29.695 29.762 -0.088 0.000 1.437 233 H HN 0.491 nan 8.280 nan 0.000 0.550 234 F N -0.635 119.401 119.950 0.144 0.000 2.683 234 F HA 0.191 4.714 4.527 -0.006 0.000 0.306 234 F C 1.292 177.207 175.800 0.191 0.000 1.102 234 F CA -0.116 57.981 58.000 0.161 0.000 1.244 234 F CB 0.298 39.412 39.000 0.190 0.000 1.029 234 F HN 0.074 nan 8.300 nan 0.000 0.545 235 L N 0.779 122.123 121.223 0.201 0.000 2.043 235 L HA -0.186 4.150 4.340 -0.006 0.000 0.212 235 L C -0.358 176.567 176.870 0.091 0.000 1.075 235 L CA 1.763 56.675 54.840 0.121 0.000 0.752 235 L CB -1.700 40.374 42.059 0.025 0.000 0.891 235 L HN 0.096 nan 8.230 nan 0.000 0.432 236 P HA -0.221 nan 4.420 nan 0.000 0.215 236 P C 1.230 178.590 177.300 0.101 0.000 1.157 236 P CA 1.352 64.469 63.100 0.029 0.000 0.868 236 P CB -0.126 31.569 31.700 -0.007 0.000 0.788 237 W N 0.333 121.673 121.300 0.067 0.000 2.358 237 W HA -0.150 4.506 4.660 -0.007 0.000 0.303 237 W C 1.972 178.592 176.519 0.169 0.000 1.208 237 W CA 1.381 58.826 57.345 0.168 0.000 1.274 237 W CB -0.792 28.878 29.460 0.350 0.000 1.138 237 W HN -0.202 nan 8.180 nan 0.000 0.515 238 I N 0.408 121.155 120.570 0.294 0.000 2.113 238 I HA -0.356 3.810 4.170 -0.006 0.000 0.238 238 I C 2.718 178.696 176.117 -0.232 0.000 1.070 238 I CA 1.743 63.048 61.300 0.009 0.000 1.332 238 I CB -0.785 37.289 38.000 0.123 0.000 1.044 238 I HN -0.086 nan 8.210 nan 0.000 0.402 239 R N 0.735 121.143 120.500 -0.152 0.000 2.091 239 R HA -0.179 4.157 4.340 -0.006 0.000 0.238 239 R C 2.584 178.718 176.300 -0.277 0.000 1.136 239 R CA 2.036 58.014 56.100 -0.203 0.000 0.959 239 R CB -0.528 29.693 30.300 -0.130 0.000 0.856 239 R HN 0.521 nan 8.270 nan 0.000 0.437 240 S N 0.013 115.527 115.700 -0.310 0.000 2.399 240 S HA -0.158 4.309 4.470 -0.006 0.000 0.231 240 S C 1.684 175.947 174.600 -0.563 0.000 1.022 240 S CA 1.006 58.958 58.200 -0.413 0.000 0.983 240 S CB -0.363 62.561 63.200 -0.460 0.000 0.803 240 S HN 0.413 nan 8.310 nan 0.000 0.480 241 H N 1.445 120.195 119.070 -0.534 0.000 2.497 241 H HA 0.131 4.684 4.556 -0.006 0.000 0.282 241 H C 2.137 177.093 175.328 -0.620 0.000 1.003 241 H CA 1.621 57.316 56.048 -0.587 0.000 1.307 241 H CB -0.266 28.966 29.762 -0.883 0.000 1.437 241 H HN 0.731 nan 8.280 nan 0.000 0.544 242 T N -1.702 112.455 114.554 -0.662 0.000 3.129 242 T HA 0.108 4.454 4.350 -0.006 0.000 0.251 242 T C 1.528 176.011 174.700 -0.361 0.000 1.117 242 T CA -0.080 61.449 62.100 -0.951 0.000 1.034 242 T CB 0.490 68.667 68.868 -1.153 0.000 0.968 242 T HN 0.160 nan 8.240 nan 0.000 0.526 243 K N 0.916 121.176 120.400 -0.232 0.000 2.015 243 K HA 0.295 4.612 4.320 -0.006 0.000 0.215 243 K C 0.849 177.441 176.600 -0.013 0.000 1.027 243 K CA 0.644 56.866 56.287 -0.108 0.000 0.960 243 K CB 0.118 32.542 32.500 -0.128 0.000 0.798 243 K HN 0.470 nan 8.250 nan 0.000 0.447 244 E N 0.000 120.187 120.200 -0.022 0.000 2.725 244 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 244 E CA 0.000 56.411 56.400 0.019 0.000 0.976 244 E CB 0.000 29.708 29.700 0.013 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440