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 2c2v_1_E DATA FIRST_RESID 6 DATA SEQUENCE AGLPRRIIKE TQRLLAEPVP GIKAEPDESN ARYFHVVIAG PQDSPFEGGT DATA SEQUENCE FKLELFLPEE YPMAAPKVRF MTKIYHPNVD KLGRICLDIL KDKWSPALQI DATA SEQUENCE RTVLLSIQAL LSAPNPDDPX XNDVAEQWKT NEAQAIETAR AWTRLYAMNN DATA SEQUENCE I 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.592 177.584 0.013 0.000 1.274 6 A CA 0.000 52.044 52.037 0.011 0.000 0.836 6 A CB 0.000 19.006 19.000 0.010 0.000 0.831 7 G N -1.296 107.512 108.800 0.014 0.000 2.359 7 G HA2 0.271 4.231 3.960 0.000 0.000 0.298 7 G HA3 0.271 4.231 3.960 0.000 0.000 0.298 7 G C -0.497 174.414 174.900 0.020 0.000 1.030 7 G CA 1.097 46.206 45.100 0.015 0.000 1.149 7 G HN 2.197 nan 8.290 nan 0.000 0.512 8 L N 0.193 121.430 121.223 0.023 0.000 2.705 8 L HA 0.577 4.917 4.340 0.000 0.000 0.260 8 L C -2.248 174.643 176.870 0.036 0.000 0.921 8 L CA -1.253 53.605 54.840 0.030 0.000 0.948 8 L CB 1.550 43.628 42.059 0.031 0.000 1.427 8 L HN 0.017 nan 8.230 nan 0.000 0.432 9 P HA -0.027 nan 4.420 nan 0.000 0.267 9 P C 0.259 177.583 177.300 0.040 0.000 1.158 9 P CA 0.196 63.319 63.100 0.039 0.000 0.756 9 P CB 0.499 32.232 31.700 0.054 0.000 0.766 10 R N 2.700 123.216 120.500 0.026 0.000 2.092 10 R HA -0.125 4.215 4.340 0.000 0.000 0.231 10 R C 2.189 178.508 176.300 0.031 0.000 1.119 10 R CA 1.377 57.491 56.100 0.024 0.000 0.970 10 R CB -0.223 30.083 30.300 0.011 0.000 0.864 10 R HN 0.478 nan 8.270 nan 0.000 0.440 11 R N 0.718 121.234 120.500 0.027 0.000 2.112 11 R HA -0.158 4.182 4.340 0.000 0.000 0.242 11 R C 2.287 178.645 176.300 0.097 0.000 1.137 11 R CA 1.847 57.971 56.100 0.040 0.000 0.944 11 R CB -0.355 29.944 30.300 -0.002 0.000 0.857 11 R HN 0.166 nan 8.270 nan 0.000 0.435 12 I N 0.499 121.145 120.570 0.127 0.000 2.179 12 I HA -0.291 3.879 4.170 0.000 0.000 0.242 12 I C 2.291 178.487 176.117 0.132 0.000 1.088 12 I CA 1.216 62.619 61.300 0.172 0.000 1.357 12 I CB -0.277 37.828 38.000 0.173 0.000 1.051 12 I HN 0.263 nan 8.210 nan 0.000 0.409 13 I N 1.051 121.675 120.570 0.090 0.000 2.163 13 I HA -0.340 3.830 4.170 0.000 0.000 0.243 13 I C 2.642 178.798 176.117 0.064 0.000 1.085 13 I CA 1.667 63.007 61.300 0.067 0.000 1.347 13 I CB -0.714 37.312 38.000 0.044 0.000 1.044 13 I HN 0.282 nan 8.210 nan 0.000 0.408 14 K N 1.631 122.065 120.400 0.057 0.000 2.063 14 K HA -0.203 4.117 4.320 0.000 0.000 0.208 14 K C 1.930 178.564 176.600 0.056 0.000 1.048 14 K CA 1.640 57.955 56.287 0.047 0.000 0.928 14 K CB -0.072 32.446 32.500 0.029 0.000 0.713 14 K HN 0.347 nan 8.250 nan 0.000 0.442 15 E N -0.136 120.110 120.200 0.076 0.000 2.072 15 E HA -0.126 4.224 4.350 0.000 0.000 0.191 15 E C 2.014 178.664 176.600 0.083 0.000 0.985 15 E CA 1.662 58.104 56.400 0.070 0.000 0.801 15 E CB -0.196 29.552 29.700 0.080 0.000 0.750 15 E HN 0.398 nan 8.360 nan 0.000 0.452 16 T N 1.399 116.030 114.554 0.129 0.000 2.849 16 T HA -0.184 4.166 4.350 0.000 0.000 0.270 16 T C 1.819 176.582 174.700 0.105 0.000 1.066 16 T CA 1.186 63.389 62.100 0.173 0.000 1.130 16 T CB -0.060 68.916 68.868 0.180 0.000 0.864 16 T HN 0.182 nan 8.240 nan 0.000 0.481 17 Q N 0.082 119.927 119.800 0.075 0.000 2.061 17 Q HA 0.071 4.411 4.340 0.000 0.000 0.195 17 Q C 2.541 178.567 176.000 0.043 0.000 0.967 17 Q CA 0.607 56.441 55.803 0.052 0.000 0.829 17 Q CB 0.010 28.773 28.738 0.043 0.000 0.900 17 Q HN 0.144 nan 8.270 nan 0.000 0.450 18 R N 0.408 120.930 120.500 0.037 0.000 2.244 18 R HA -0.160 4.180 4.340 0.000 0.000 0.252 18 R C 1.822 178.139 176.300 0.028 0.000 1.177 18 R CA 1.100 57.216 56.100 0.027 0.000 1.004 18 R CB -0.313 30.000 30.300 0.021 0.000 0.873 18 R HN 0.266 nan 8.270 nan 0.000 0.469 19 L N -1.128 120.120 121.223 0.041 0.000 2.189 19 L HA 0.029 4.369 4.340 0.000 0.000 0.199 19 L C 1.789 178.686 176.870 0.045 0.000 1.074 19 L CA 0.503 55.367 54.840 0.039 0.000 0.783 19 L CB -0.161 41.926 42.059 0.048 0.000 0.955 19 L HN 0.111 nan 8.230 nan 0.000 0.460 20 L N -0.139 121.120 121.223 0.060 0.000 1.978 20 L HA -0.279 4.061 4.340 0.000 0.000 0.218 20 L C 2.816 179.708 176.870 0.036 0.000 1.075 20 L CA 1.614 56.484 54.840 0.050 0.000 0.767 20 L CB -1.074 41.016 42.059 0.051 0.000 0.890 20 L HN 0.296 nan 8.230 nan 0.000 0.434 21 A N -1.169 121.671 122.820 0.033 0.000 1.908 21 A HA -0.179 4.141 4.320 0.000 0.000 0.218 21 A C 1.360 178.957 177.584 0.022 0.000 1.181 21 A CA 1.514 53.566 52.037 0.025 0.000 0.627 21 A CB -0.211 18.802 19.000 0.022 0.000 0.818 21 A HN 0.502 nan 8.150 nan 0.000 0.445 22 E N -0.383 119.830 120.200 0.022 0.000 2.768 22 E HA 0.309 4.659 4.350 0.000 0.000 0.290 22 E C -3.010 173.599 176.600 0.014 0.000 1.100 22 E CA -1.790 54.620 56.400 0.017 0.000 0.768 22 E CB 1.487 31.195 29.700 0.013 0.000 1.501 22 E HN 0.236 nan 8.360 nan 0.000 0.384 23 P HA 0.222 nan 4.420 nan 0.000 0.281 23 P C -0.661 176.645 177.300 0.009 0.000 1.281 23 P CA -0.626 62.484 63.100 0.016 0.000 0.811 23 P CB 0.966 32.679 31.700 0.023 0.000 1.154 24 V N 2.230 122.147 119.914 0.004 0.000 2.465 24 V HA 0.260 4.380 4.120 0.000 0.000 0.279 24 V C -2.036 174.062 176.094 0.008 0.000 1.045 24 V CA -1.758 60.542 62.300 -0.000 0.000 0.938 24 V CB 0.641 32.458 31.823 -0.011 0.000 0.986 24 V HN 0.575 nan 8.190 nan 0.000 0.467 25 P HA 0.124 nan 4.420 nan 0.000 0.261 25 P C 0.968 178.281 177.300 0.023 0.000 1.183 25 P CA 1.250 64.360 63.100 0.018 0.000 0.761 25 P CB 0.405 32.115 31.700 0.018 0.000 0.785 26 G N 2.839 111.658 108.800 0.031 0.000 2.212 26 G HA2 -0.250 3.710 3.960 0.000 0.000 0.266 26 G HA3 -0.250 3.710 3.960 0.000 0.000 0.266 26 G C 0.054 174.977 174.900 0.038 0.000 0.978 26 G CA -0.099 45.025 45.100 0.041 0.000 0.632 26 G HN 0.539 nan 8.290 nan 0.000 0.537 27 I N 0.775 121.359 120.570 0.024 0.000 2.389 27 I HA 0.416 4.586 4.170 0.000 0.000 0.288 27 I C 0.282 176.413 176.117 0.022 0.000 0.999 27 I CA -0.940 60.371 61.300 0.018 0.000 1.129 27 I CB 1.798 39.794 38.000 -0.006 0.000 1.288 27 I HN 0.135 nan 8.210 nan 0.000 0.444 28 K N 5.399 125.819 120.400 0.033 0.000 2.098 28 K HA 0.832 5.152 4.320 0.000 0.000 0.244 28 K C -0.770 175.857 176.600 0.046 0.000 1.014 28 K CA -0.274 56.037 56.287 0.041 0.000 0.917 28 K CB 1.383 33.911 32.500 0.048 0.000 1.072 28 K HN 0.753 nan 8.250 nan 0.000 0.477 29 A N 2.539 125.401 122.820 0.070 0.000 2.528 29 A HA 0.324 4.644 4.320 0.000 0.000 0.306 29 A C -1.795 175.891 177.584 0.169 0.000 1.042 29 A CA -0.781 51.315 52.037 0.097 0.000 0.950 29 A CB 0.632 19.662 19.000 0.050 0.000 1.374 29 A HN 0.715 nan 8.150 nan 0.000 0.387 30 E N 3.377 123.702 120.200 0.208 0.000 2.321 30 E HA 0.428 4.779 4.350 0.000 0.000 0.281 30 E C -3.017 173.505 176.600 -0.130 0.000 0.910 30 E CA -1.858 54.608 56.400 0.111 0.000 0.770 30 E CB 3.251 33.013 29.700 0.103 0.000 1.225 30 E HN 0.477 nan 8.360 nan 0.000 0.417 31 P HA -0.001 nan 4.420 nan 0.000 0.271 31 P C -0.529 176.543 177.300 -0.381 0.000 1.216 31 P CA -0.184 62.429 63.100 -0.811 0.000 0.771 31 P CB 0.696 32.051 31.700 -0.576 0.000 0.864 32 D N 2.170 122.331 120.400 -0.399 0.000 2.412 32 D HA -0.067 4.573 4.640 0.000 0.000 0.257 32 D C 1.597 177.880 176.300 -0.028 0.000 1.217 32 D CA 0.160 54.099 54.000 -0.102 0.000 0.897 32 D CB 0.514 41.342 40.800 0.048 0.000 1.132 32 D HN 0.386 nan 8.370 nan 0.000 0.493 33 E N 1.592 121.813 120.200 0.036 0.000 2.284 33 E HA -0.295 4.055 4.350 0.000 0.000 0.200 33 E C 1.131 177.733 176.600 0.003 0.000 1.008 33 E CA 1.396 57.804 56.400 0.013 0.000 0.829 33 E CB -0.129 29.589 29.700 0.030 0.000 0.744 33 E HN 0.329 nan 8.360 nan 0.000 0.491 34 S N -0.416 115.290 115.700 0.010 0.000 2.523 34 S HA 0.047 4.517 4.470 0.000 0.000 0.217 34 S C 0.191 174.786 174.600 -0.009 0.000 0.996 34 S CA -0.232 57.966 58.200 -0.003 0.000 0.921 34 S CB -0.097 63.100 63.200 -0.005 0.000 0.829 34 S HN 0.331 nan 8.310 nan 0.000 0.495 35 N N 0.032 118.725 118.700 -0.013 0.000 2.594 35 N HA 0.537 5.277 4.740 0.000 0.000 0.280 35 N C 0.435 175.926 175.510 -0.032 0.000 1.156 35 N CA 0.088 53.140 53.050 0.004 0.000 0.831 35 N CB 1.118 39.618 38.487 0.021 0.000 1.379 35 N HN 0.132 nan 8.380 nan 0.000 0.536 36 A N 2.982 125.771 122.820 -0.050 0.000 2.125 36 A HA -0.098 4.222 4.320 0.000 0.000 0.219 36 A C 1.686 179.196 177.584 -0.124 0.000 1.156 36 A CA 0.862 52.819 52.037 -0.133 0.000 0.671 36 A CB -0.168 18.795 19.000 -0.061 0.000 0.794 36 A HN 0.780 nan 8.150 nan 0.000 0.459 37 R N -2.532 117.989 120.500 0.035 0.000 2.317 37 R HA 0.148 4.488 4.340 0.000 0.000 0.208 37 R C -0.309 176.167 176.300 0.293 0.000 0.914 37 R CA 0.099 56.257 56.100 0.096 0.000 1.060 37 R CB -0.059 30.203 30.300 -0.064 0.000 1.015 37 R HN 0.551 nan 8.270 nan 0.000 0.498 38 Y N 0.598 120.937 120.300 0.065 0.000 2.328 38 Y HA 0.358 4.908 4.550 0.000 0.000 0.336 38 Y C -1.120 174.636 175.900 -0.239 0.000 0.960 38 Y CA -1.377 56.785 58.100 0.103 0.000 1.134 38 Y CB 0.762 39.206 38.460 -0.028 0.000 1.166 38 Y HN -0.240 nan 8.280 nan 0.000 0.464 39 F N 4.486 124.046 119.950 -0.650 0.000 2.458 39 F HA 0.315 4.842 4.527 0.000 0.000 0.336 39 F C -0.113 175.230 175.800 -0.761 0.000 1.114 39 F CA -0.954 56.699 58.000 -0.578 0.000 0.987 39 F CB 0.892 39.672 39.000 -0.366 0.000 1.130 39 F HN 0.459 nan 8.300 nan 0.000 0.458 40 H N 3.395 122.411 119.070 -0.090 0.000 3.082 40 H HA 0.225 4.781 4.556 0.000 0.000 0.275 40 H C -0.045 175.278 175.328 -0.008 0.000 1.032 40 H CA -0.022 55.999 56.048 -0.045 0.000 1.477 40 H CB 0.214 29.998 29.762 0.037 0.000 1.520 40 H HN 0.228 nan 8.280 nan 0.000 0.521 41 V N 4.257 124.197 119.914 0.044 0.000 2.834 41 V HA 0.330 4.450 4.120 0.000 0.000 0.313 41 V C 0.421 176.535 176.094 0.035 0.000 1.060 41 V CA -0.748 61.561 62.300 0.015 0.000 0.989 41 V CB 2.432 34.210 31.823 -0.075 0.000 1.041 41 V HN 0.453 nan 8.190 nan 0.000 0.459 42 V N 4.027 123.964 119.914 0.039 0.000 2.760 42 V HA 0.534 4.655 4.120 0.000 0.000 0.309 42 V C -0.591 175.547 176.094 0.073 0.000 1.077 42 V CA -0.352 61.988 62.300 0.067 0.000 0.910 42 V CB 2.007 33.871 31.823 0.068 0.000 1.008 42 V HN 0.663 nan 8.190 nan 0.000 0.424 43 I N 3.127 123.778 120.570 0.135 0.000 2.562 43 I HA 0.731 4.901 4.170 0.000 0.000 0.301 43 I C 0.449 176.709 176.117 0.237 0.000 1.003 43 I CA -0.739 60.644 61.300 0.139 0.000 1.127 43 I CB 2.003 40.055 38.000 0.087 0.000 1.304 43 I HN 0.677 nan 8.210 nan 0.000 0.446 44 A N 3.427 126.351 122.820 0.174 0.000 2.331 44 A HA 0.558 4.878 4.320 0.000 0.000 0.283 44 A C 0.566 178.319 177.584 0.282 0.000 1.142 44 A CA -0.394 51.755 52.037 0.186 0.000 0.812 44 A CB 0.304 19.378 19.000 0.122 0.000 1.074 44 A HN 0.917 nan 8.150 nan 0.000 0.497 45 G N 3.835 112.871 108.800 0.394 0.000 2.305 45 G HA2 0.395 4.355 3.960 0.000 0.000 0.281 45 G HA3 0.395 4.355 3.960 0.000 0.000 0.281 45 G C -2.352 172.737 174.900 0.316 0.000 1.085 45 G CA -0.492 44.912 45.100 0.506 0.000 1.211 45 G HN 0.526 nan 8.290 nan 0.000 0.421 46 P HA -0.068 nan 4.420 nan 0.000 0.269 46 P C 0.291 177.704 177.300 0.188 0.000 1.205 46 P CA 0.269 63.475 63.100 0.177 0.000 0.780 46 P CB 0.559 32.336 31.700 0.129 0.000 0.858 47 Q N 1.321 121.202 119.800 0.135 0.000 2.293 47 Q HA 0.043 4.383 4.340 0.000 0.000 0.251 47 Q C 0.092 176.164 176.000 0.121 0.000 0.930 47 Q CA 0.195 56.070 55.803 0.119 0.000 0.893 47 Q CB 0.416 29.205 28.738 0.086 0.000 1.215 47 Q HN 0.449 nan 8.270 nan 0.000 0.425 48 D N -0.593 119.876 120.400 0.115 0.000 2.328 48 D HA -0.172 4.469 4.640 0.000 0.000 0.167 48 D C -0.152 176.232 176.300 0.140 0.000 1.205 48 D CA 1.638 55.701 54.000 0.105 0.000 1.128 48 D CB -1.127 39.725 40.800 0.087 0.000 1.157 48 D HN 0.634 nan 8.370 nan 0.000 0.468 49 S N -0.180 115.644 115.700 0.207 0.000 2.589 49 S HA 0.383 4.854 4.470 0.000 0.000 0.265 49 S C -1.841 172.889 174.600 0.217 0.000 1.342 49 S CA -0.754 57.635 58.200 0.315 0.000 1.005 49 S CB 1.428 64.942 63.200 0.523 0.000 0.909 49 S HN -0.111 nan 8.310 nan 0.000 0.555 50 P HA 0.030 nan 4.420 nan 0.000 0.231 50 P C 0.250 177.307 177.300 -0.404 0.000 1.158 50 P CA 0.797 63.746 63.100 -0.253 0.000 0.763 50 P CB -0.173 31.257 31.700 -0.449 0.000 0.805 51 F N -1.294 118.789 119.950 0.222 0.000 2.797 51 F HA 0.169 4.696 4.527 -0.000 0.000 0.302 51 F C 1.997 177.970 175.800 0.288 0.000 1.130 51 F CA -0.603 57.588 58.000 0.319 0.000 1.387 51 F CB -1.313 37.919 39.000 0.387 0.000 1.107 51 F HN -0.061 nan 8.300 nan 0.000 0.577 52 E N 1.295 121.681 120.200 0.310 0.000 2.654 52 E HA -0.320 4.030 4.350 0.000 0.000 0.247 52 E C 2.261 178.976 176.600 0.192 0.000 0.985 52 E CA 2.232 58.761 56.400 0.214 0.000 1.260 52 E CB -0.899 28.881 29.700 0.133 0.000 1.214 52 E HN 0.440 nan 8.360 nan 0.000 0.499 53 G N -0.726 108.164 108.800 0.149 0.000 3.181 53 G HA2 0.347 4.307 3.960 0.000 0.000 0.219 53 G HA3 0.347 4.307 3.960 0.000 0.000 0.219 53 G C 0.149 175.094 174.900 0.074 0.000 1.182 53 G CA 0.337 45.496 45.100 0.099 0.000 0.791 53 G HN 0.447 nan 8.290 nan 0.000 0.537 54 G N -0.722 108.137 108.800 0.099 0.000 3.108 54 G HA2 0.629 4.589 3.960 0.000 0.000 0.268 54 G HA3 0.629 4.589 3.960 0.000 0.000 0.268 54 G C -0.825 173.937 174.900 -0.229 0.000 1.361 54 G CA -0.127 44.915 45.100 -0.097 0.000 1.047 54 G HN 0.593 nan 8.290 nan 0.000 0.540 55 T N -2.633 111.615 114.554 -0.510 0.000 3.071 55 T HA 0.582 4.932 4.350 0.000 0.000 0.311 55 T C -1.676 172.740 174.700 -0.473 0.000 1.042 55 T CA -0.544 61.361 62.100 -0.325 0.000 1.028 55 T CB 1.173 69.978 68.868 -0.104 0.000 1.068 55 T HN 0.233 nan 8.240 nan 0.000 0.451 56 F N 2.933 122.974 119.950 0.153 0.000 2.382 56 F HA 0.439 4.966 4.527 -0.000 0.000 0.361 56 F C 0.859 176.747 175.800 0.147 0.000 1.109 56 F CA -1.140 56.980 58.000 0.200 0.000 1.031 56 F CB 1.594 40.758 39.000 0.273 0.000 1.234 56 F HN 0.425 nan 8.300 nan 0.000 0.445 57 K N 4.222 124.769 120.400 0.246 0.000 2.401 57 K HA 0.429 4.749 4.320 0.000 0.000 0.278 57 K C -0.785 175.895 176.600 0.133 0.000 1.018 57 K CA -0.260 56.125 56.287 0.162 0.000 0.981 57 K CB 0.831 33.409 32.500 0.130 0.000 0.933 57 K HN 0.376 nan 8.250 nan 0.000 0.477 58 L N 1.316 122.542 121.223 0.006 0.000 2.257 58 L HA 0.404 4.744 4.340 0.000 0.000 0.257 58 L C -0.422 176.401 176.870 -0.079 0.000 1.033 58 L CA -0.607 54.159 54.840 -0.122 0.000 0.835 58 L CB 1.813 43.661 42.059 -0.351 0.000 1.398 58 L HN 0.738 nan 8.230 nan 0.000 0.429 59 E N 0.421 120.554 120.200 -0.112 0.000 2.356 59 E HA 0.744 5.094 4.350 0.000 0.000 0.275 59 E C -1.547 174.914 176.600 -0.231 0.000 0.904 59 E CA -0.844 55.432 56.400 -0.206 0.000 0.757 59 E CB 2.792 32.444 29.700 -0.080 0.000 1.232 59 E HN 0.421 nan 8.360 nan 0.000 0.442 60 L N 2.912 123.936 121.223 -0.332 0.000 2.436 60 L HA 0.737 5.077 4.340 0.000 0.000 0.268 60 L C -1.876 174.950 176.870 -0.073 0.000 0.974 60 L CA -0.831 53.886 54.840 -0.205 0.000 0.826 60 L CB 1.548 43.441 42.059 -0.276 0.000 1.291 60 L HN 0.749 nan 8.230 nan 0.000 0.406 61 F N 4.652 124.504 119.950 -0.163 0.000 2.613 61 F HA 0.715 5.242 4.527 0.001 0.000 0.314 61 F C -1.836 173.880 175.800 -0.140 0.000 1.075 61 F CA -0.817 57.154 58.000 -0.049 0.000 0.945 61 F CB 1.829 40.864 39.000 0.058 0.000 1.310 61 F HN 0.226 nan 8.300 nan 0.000 0.467 62 L N 5.670 126.383 121.223 -0.851 0.000 2.318 62 L HA 0.479 4.819 4.340 0.000 0.000 0.277 62 L C -2.422 173.878 176.870 -0.951 0.000 1.008 62 L CA -1.950 52.404 54.840 -0.809 0.000 0.846 62 L CB 1.334 43.004 42.059 -0.648 0.000 1.220 62 L HN 0.418 nan 8.230 nan 0.000 0.423 63 P HA 0.009 nan 4.420 nan 0.000 0.269 63 P C 0.659 177.881 177.300 -0.131 0.000 1.217 63 P CA -0.101 62.858 63.100 -0.234 0.000 0.783 63 P CB 0.828 32.507 31.700 -0.035 0.000 0.898 64 E N 1.825 122.011 120.200 -0.024 0.000 2.598 64 E HA -0.310 4.040 4.350 0.000 0.000 0.250 64 E C 1.340 177.973 176.600 0.054 0.000 1.037 64 E CA 2.508 58.926 56.400 0.030 0.000 1.274 64 E CB -0.523 29.206 29.700 0.048 0.000 1.177 64 E HN 0.647 nan 8.360 nan 0.000 0.490 65 E N -0.599 119.642 120.200 0.068 0.000 2.465 65 E HA -0.071 4.279 4.350 0.000 0.000 0.191 65 E C 0.062 176.739 176.600 0.129 0.000 1.053 65 E CA -0.297 56.150 56.400 0.078 0.000 0.869 65 E CB -0.472 29.268 29.700 0.066 0.000 0.977 65 E HN 0.338 nan 8.360 nan 0.000 0.483 66 Y N 4.623 124.923 120.300 -0.000 0.000 2.712 66 Y HA 0.015 4.566 4.550 0.000 0.000 0.333 66 Y C -1.469 174.466 175.900 0.059 0.000 1.225 66 Y CA -2.009 56.114 58.100 0.039 0.000 1.499 66 Y CB 0.828 39.274 38.460 -0.023 0.000 1.288 66 Y HN -0.090 nan 8.280 nan 0.000 0.575 67 P HA -0.016 nan 4.420 nan 0.000 0.253 67 P C 0.642 178.028 177.300 0.145 0.000 1.459 67 P CA 0.428 63.308 63.100 -0.367 0.000 0.908 67 P CB 0.233 31.484 31.700 -0.749 0.000 1.470 68 M N -0.064 119.624 119.600 0.147 0.000 2.160 68 M HA 0.083 4.563 4.480 0.000 0.000 0.264 68 M C 1.386 177.916 176.300 0.383 0.000 1.073 68 M CA 0.327 55.755 55.300 0.213 0.000 1.142 68 M CB -1.574 31.084 32.600 0.097 0.000 1.358 68 M HN -0.092 nan 8.290 nan 0.000 0.422 69 A N 1.420 124.380 122.820 0.233 0.000 2.561 69 A HA 0.403 4.723 4.320 0.000 0.000 0.234 69 A C 0.674 178.197 177.584 -0.102 0.000 1.055 69 A CA 0.256 52.336 52.037 0.071 0.000 0.756 69 A CB -0.253 18.783 19.000 0.059 0.000 0.986 69 A HN 0.492 nan 8.150 nan 0.000 0.505 70 A N 3.824 126.010 122.820 -1.057 0.000 2.475 70 A HA 0.510 4.830 4.320 0.000 0.000 0.239 70 A C -2.142 174.995 177.584 -0.745 0.000 1.087 70 A CA -0.801 50.164 52.037 -1.786 0.000 0.779 70 A CB -0.702 17.281 19.000 -1.694 0.000 1.036 70 A HN 0.673 nan 8.150 nan 0.000 0.506 71 P HA 0.207 nan 4.420 nan 0.000 0.272 71 P C -0.825 176.279 177.300 -0.326 0.000 1.223 71 P CA -0.123 62.688 63.100 -0.480 0.000 0.784 71 P CB 0.372 31.789 31.700 -0.472 0.000 0.923 72 K N 1.225 121.518 120.400 -0.178 0.000 2.316 72 K HA 0.364 4.684 4.320 0.000 0.000 0.289 72 K C -0.624 175.924 176.600 -0.087 0.000 1.070 72 K CA -0.256 55.988 56.287 -0.071 0.000 0.928 72 K CB 0.271 32.816 32.500 0.075 0.000 1.039 72 K HN 0.168 nan 8.250 nan 0.000 0.480 73 V N 3.949 123.796 119.914 -0.111 0.000 2.604 73 V HA 0.512 4.633 4.120 0.000 0.000 0.305 73 V C -0.775 175.264 176.094 -0.092 0.000 1.043 73 V CA -0.753 61.470 62.300 -0.128 0.000 0.888 73 V CB 1.816 33.523 31.823 -0.193 0.000 0.995 73 V HN 0.755 nan 8.190 nan 0.000 0.429 74 R N 4.076 124.513 120.500 -0.104 0.000 2.522 74 R HA 0.500 4.840 4.340 0.000 0.000 0.283 74 R C -1.634 174.666 176.300 -0.001 0.000 1.074 74 R CA -0.523 55.565 56.100 -0.021 0.000 0.925 74 R CB 1.110 31.427 30.300 0.028 0.000 1.205 74 R HN 0.427 nan 8.270 nan 0.000 0.436 75 F N 3.708 123.640 119.950 -0.030 0.000 2.496 75 F HA 0.209 4.736 4.527 -0.000 0.000 0.344 75 F C 1.544 177.368 175.800 0.040 0.000 1.155 75 F CA 0.240 58.242 58.000 0.002 0.000 1.302 75 F CB 0.838 39.839 39.000 0.001 0.000 1.159 75 F HN 0.528 nan 8.300 nan 0.000 0.595 76 M N 0.150 119.945 119.600 0.326 0.000 2.292 76 M HA 0.100 4.580 4.480 0.000 0.000 0.286 76 M C -0.099 176.321 176.300 0.201 0.000 1.002 76 M CA 0.354 55.780 55.300 0.210 0.000 1.029 76 M CB 0.592 33.287 32.600 0.158 0.000 1.537 76 M HN 0.521 nan 8.290 nan 0.000 0.543 77 T N 1.308 116.028 114.554 0.278 0.000 2.907 77 T HA 0.220 4.570 4.350 0.000 0.000 0.284 77 T C -0.290 174.518 174.700 0.181 0.000 1.004 77 T CA -0.502 61.748 62.100 0.250 0.000 1.063 77 T CB 1.790 70.890 68.868 0.386 0.000 0.992 77 T HN 0.073 nan 8.240 nan 0.000 0.483 78 K N 2.606 123.002 120.400 -0.008 0.000 2.339 78 K HA 0.408 4.728 4.320 0.000 0.000 0.286 78 K C -0.672 176.082 176.600 0.257 0.000 1.050 78 K CA -0.316 55.910 56.287 -0.101 0.000 0.956 78 K CB 0.263 32.337 32.500 -0.711 0.000 0.990 78 K HN 0.459 nan 8.250 nan 0.000 0.475 79 I N 3.772 124.481 120.570 0.232 0.000 2.892 79 I HA 0.355 4.525 4.170 0.000 0.000 0.306 79 I C -1.913 174.307 176.117 0.172 0.000 1.078 79 I CA -0.862 60.573 61.300 0.226 0.000 1.032 79 I CB 1.697 39.403 38.000 -0.490 0.000 1.229 79 I HN 0.663 nan 8.210 nan 0.000 0.435 80 Y N 5.756 126.014 120.300 -0.069 0.000 2.363 80 Y HA 0.645 5.195 4.550 -0.000 0.000 0.325 80 Y C -1.510 174.405 175.900 0.025 0.000 0.984 80 Y CA -0.344 57.484 58.100 -0.453 0.000 1.248 80 Y CB 0.475 37.937 38.460 -1.663 0.000 1.116 80 Y HN 0.790 nan 8.280 nan 0.000 0.470 81 H N 6.253 125.094 119.070 -0.382 0.000 3.140 81 H HA 0.301 4.857 4.556 0.000 0.000 0.336 81 H C -2.687 172.379 175.328 -0.437 0.000 1.142 81 H CA -1.710 54.147 56.048 -0.319 0.000 1.308 81 H CB 2.555 32.130 29.762 -0.313 0.000 1.970 81 H HN 0.323 nan 8.280 nan 0.000 0.521 82 P HA 0.032 nan 4.420 nan 0.000 0.239 82 P C -0.232 176.951 177.300 -0.195 0.000 1.184 82 P CA 0.821 63.662 63.100 -0.433 0.000 0.760 82 P CB 0.239 31.616 31.700 -0.538 0.000 0.884 83 N N -1.757 116.978 118.700 0.058 0.000 2.200 83 N HA 0.114 4.854 4.740 0.000 0.000 0.224 83 N C -0.404 175.106 175.510 -0.000 0.000 1.179 83 N CA 0.044 53.118 53.050 0.040 0.000 0.877 83 N CB 0.729 39.254 38.487 0.063 0.000 1.072 83 N HN -0.067 nan 8.380 nan 0.000 0.519 84 V N 0.369 120.266 119.914 -0.029 0.000 3.046 84 V HA 0.565 4.685 4.120 0.000 0.000 0.316 84 V C -0.698 175.358 176.094 -0.063 0.000 1.104 84 V CA -0.867 61.381 62.300 -0.087 0.000 1.006 84 V CB 2.475 34.125 31.823 -0.289 0.000 1.058 84 V HN 0.203 nan 8.190 nan 0.000 0.440 85 D N 0.557 120.944 120.400 -0.023 0.000 2.652 85 D HA 0.345 4.986 4.640 0.000 0.000 0.285 85 D C 0.231 176.562 176.300 0.051 0.000 1.173 85 D CA -0.768 53.239 54.000 0.012 0.000 0.981 85 D CB 1.335 42.143 40.800 0.014 0.000 1.440 85 D HN 0.253 nan 8.370 nan 0.000 0.485 86 K N -0.009 120.435 120.400 0.073 0.000 2.288 86 K HA 0.081 4.401 4.320 0.000 0.000 0.201 86 K C 1.450 178.087 176.600 0.062 0.000 1.048 86 K CA 0.756 57.099 56.287 0.094 0.000 0.956 86 K CB -0.103 32.457 32.500 0.099 0.000 0.746 86 K HN 0.442 nan 8.250 nan 0.000 0.461 87 L N 0.014 121.269 121.223 0.053 0.000 2.628 87 L HA 0.262 4.602 4.340 0.000 0.000 0.229 87 L C 0.612 177.523 176.870 0.068 0.000 1.137 87 L CA 0.049 54.920 54.840 0.052 0.000 0.909 87 L CB 0.059 42.144 42.059 0.043 0.000 1.137 87 L HN 0.269 nan 8.230 nan 0.000 0.470 88 G N 0.941 109.787 108.800 0.077 0.000 2.288 88 G HA2 -0.185 3.775 3.960 0.000 0.000 0.205 88 G HA3 -0.185 3.775 3.960 0.000 0.000 0.205 88 G C -0.149 174.848 174.900 0.162 0.000 1.071 88 G CA -0.631 44.550 45.100 0.134 0.000 0.788 88 G HN 0.320 nan 8.290 nan 0.000 0.491 89 R N -0.946 119.613 120.500 0.099 0.000 2.599 89 R HA 0.712 5.052 4.340 0.000 0.000 0.295 89 R C -0.455 175.882 176.300 0.063 0.000 0.963 89 R CA -0.935 55.208 56.100 0.070 0.000 0.883 89 R CB 1.711 32.032 30.300 0.035 0.000 1.171 89 R HN 0.174 nan 8.270 nan 0.000 0.450 90 I N 2.212 122.810 120.570 0.046 0.000 2.412 90 I HA 0.255 4.425 4.170 0.000 0.000 0.296 90 I C 0.113 176.227 176.117 -0.005 0.000 0.987 90 I CA -0.418 60.904 61.300 0.036 0.000 1.180 90 I CB 1.519 39.526 38.000 0.013 0.000 1.340 90 I HN 0.672 nan 8.210 nan 0.000 0.455 91 C N 7.077 126.367 119.300 -0.016 0.000 2.435 91 C HA 0.902 5.362 4.460 0.000 0.000 0.333 91 C C -0.821 174.150 174.990 -0.032 0.000 1.202 91 C CA -0.835 58.169 59.018 -0.023 0.000 1.830 91 C CB 0.602 28.331 27.740 -0.020 0.000 2.326 91 C HN 0.815 nan 8.230 nan 0.000 0.507 92 L N 3.820 125.025 121.223 -0.030 0.000 2.641 92 L HA 0.286 4.626 4.340 0.000 0.000 0.261 92 L C 0.334 177.197 176.870 -0.012 0.000 0.926 92 L CA -0.384 54.440 54.840 -0.027 0.000 0.917 92 L CB 1.829 43.866 42.059 -0.036 0.000 1.361 92 L HN 0.797 nan 8.230 nan 0.000 0.417 93 D N 2.011 122.409 120.400 -0.003 0.000 2.978 93 D HA -0.306 4.334 4.640 0.000 0.000 0.235 93 D C 1.817 178.144 176.300 0.045 0.000 1.081 93 D CA 2.715 56.725 54.000 0.016 0.000 0.925 93 D CB -0.061 40.748 40.800 0.016 0.000 1.070 93 D HN 0.717 nan 8.370 nan 0.000 0.494 94 I N -1.297 119.311 120.570 0.063 0.000 2.916 94 I HA -0.113 4.057 4.170 0.000 0.000 0.267 94 I C 1.719 177.895 176.117 0.098 0.000 1.263 94 I CA 0.916 62.300 61.300 0.141 0.000 1.471 94 I CB -0.294 37.801 38.000 0.159 0.000 1.089 94 I HN 0.010 nan 8.210 nan 0.000 0.468 95 L N 0.786 122.007 121.223 -0.004 0.000 2.554 95 L HA 0.095 4.435 4.340 0.000 0.000 0.226 95 L C 2.112 178.932 176.870 -0.084 0.000 1.137 95 L CA 0.749 55.534 54.840 -0.091 0.000 0.863 95 L CB -0.266 41.730 42.059 -0.104 0.000 0.985 95 L HN 0.412 nan 8.230 nan 0.000 0.451 96 K N -1.413 118.976 120.400 -0.018 0.000 3.060 96 K HA -0.020 4.301 4.320 0.000 0.000 0.250 96 K C 0.833 177.461 176.600 0.047 0.000 2.263 96 K CA 0.074 56.357 56.287 -0.007 0.000 1.402 96 K CB -0.157 32.330 32.500 -0.021 0.000 2.541 96 K HN -0.197 nan 8.250 nan 0.000 0.469 97 D N 1.764 122.184 120.400 0.033 0.000 2.268 97 D HA -0.218 4.422 4.640 0.000 0.000 0.189 97 D C 0.514 176.856 176.300 0.071 0.000 1.010 97 D CA 1.818 55.843 54.000 0.041 0.000 0.862 97 D CB -0.048 40.766 40.800 0.023 0.000 0.943 97 D HN 0.322 nan 8.370 nan 0.000 0.451 98 K N -0.169 120.281 120.400 0.083 0.000 2.675 98 K HA 0.079 4.399 4.320 0.000 0.000 0.213 98 K C 0.335 177.056 176.600 0.201 0.000 1.074 98 K CA -0.466 55.881 56.287 0.101 0.000 1.172 98 K CB 0.196 32.731 32.500 0.058 0.000 0.927 98 K HN 0.288 nan 8.250 nan 0.000 0.471 99 W N 1.357 122.651 121.300 -0.010 0.000 2.123 99 W HA 0.043 4.703 4.660 0.001 0.000 0.351 99 W C -0.073 176.438 176.519 -0.013 0.000 1.292 99 W CA 0.516 57.856 57.345 -0.008 0.000 1.263 99 W CB 0.949 30.410 29.460 0.002 0.000 1.165 99 W HN 0.040 nan 8.180 nan 0.000 0.590 100 S N 3.920 119.315 115.700 -0.509 0.000 2.549 100 S HA 0.436 4.906 4.470 0.000 0.000 0.280 100 S C -2.058 171.660 174.600 -1.470 0.000 1.109 100 S CA -1.470 56.244 58.200 -0.810 0.000 0.905 100 S CB 2.163 65.119 63.200 -0.406 0.000 1.081 100 S HN 0.343 nan 8.310 nan 0.000 0.477 101 P HA 0.258 nan 4.420 nan 0.000 0.245 101 P C 0.945 177.939 177.300 -0.510 0.000 1.206 101 P CA 0.275 62.945 63.100 -0.716 0.000 0.781 101 P CB -0.044 31.443 31.700 -0.355 0.000 0.994 102 A N -0.448 122.103 122.820 -0.448 0.000 2.015 102 A HA -0.014 4.306 4.320 0.000 0.000 0.219 102 A C 1.066 178.442 177.584 -0.348 0.000 1.163 102 A CA 0.965 52.809 52.037 -0.320 0.000 0.646 102 A CB -1.220 17.644 19.000 -0.227 0.000 0.806 102 A HN 0.149 nan 8.150 nan 0.000 0.448 103 L N -0.974 119.916 121.223 -0.554 0.000 2.469 103 L HA 0.495 4.835 4.340 0.000 0.000 0.253 103 L C 0.477 177.271 176.870 -0.126 0.000 1.143 103 L CA -0.445 54.218 54.840 -0.295 0.000 0.804 103 L CB 0.245 42.203 42.059 -0.169 0.000 1.214 103 L HN 0.602 nan 8.230 nan 0.000 0.476 104 Q N -1.275 118.573 119.800 0.079 0.000 2.893 104 Q HA 0.487 4.827 4.340 0.000 0.000 0.331 104 Q C 0.587 176.684 176.000 0.162 0.000 0.893 104 Q CA -0.924 55.018 55.803 0.232 0.000 0.783 104 Q CB 1.160 29.979 28.738 0.134 0.000 1.440 104 Q HN 0.368 nan 8.270 nan 0.000 0.508 105 I N 0.363 120.978 120.570 0.075 0.000 2.113 105 I HA -0.355 3.815 4.170 0.000 0.000 0.242 105 I C 2.749 178.811 176.117 -0.092 0.000 1.064 105 I CA 2.259 63.498 61.300 -0.102 0.000 1.320 105 I CB -0.450 37.397 38.000 -0.256 0.000 1.028 105 I HN 0.698 nan 8.210 nan 0.000 0.406 106 R N 0.533 120.998 120.500 -0.058 0.000 2.117 106 R HA -0.184 4.156 4.340 0.000 0.000 0.243 106 R C 2.185 178.466 176.300 -0.031 0.000 1.143 106 R CA 2.208 58.279 56.100 -0.049 0.000 0.968 106 R CB -0.296 29.987 30.300 -0.028 0.000 0.863 106 R HN 0.385 nan 8.270 nan 0.000 0.444 107 T N 0.255 114.810 114.554 0.001 0.000 2.737 107 T HA -0.081 4.269 4.350 0.000 0.000 0.265 107 T C 1.919 176.621 174.700 0.003 0.000 1.038 107 T CA 1.286 63.392 62.100 0.010 0.000 1.144 107 T CB -0.282 68.612 68.868 0.043 0.000 0.866 107 T HN 0.020 nan 8.240 nan 0.000 0.434 108 V N 2.278 122.200 119.914 0.013 0.000 2.214 108 V HA -0.219 3.901 4.120 0.000 0.000 0.247 108 V C 2.611 178.653 176.094 -0.086 0.000 1.051 108 V CA 1.815 64.095 62.300 -0.034 0.000 1.003 108 V CB -1.024 30.759 31.823 -0.066 0.000 0.635 108 V HN 0.435 nan 8.190 nan 0.000 0.447 109 L N -0.777 120.378 121.223 -0.112 0.000 2.010 109 L HA -0.307 4.033 4.340 0.000 0.000 0.219 109 L C 2.503 179.317 176.870 -0.093 0.000 1.077 109 L CA 1.960 56.727 54.840 -0.122 0.000 0.773 109 L CB -0.928 41.064 42.059 -0.112 0.000 0.892 109 L HN 0.330 nan 8.230 nan 0.000 0.436 110 L N -0.912 120.273 121.223 -0.064 0.000 2.079 110 L HA -0.208 4.132 4.340 0.000 0.000 0.210 110 L C 2.759 179.594 176.870 -0.058 0.000 1.081 110 L CA 1.203 56.012 54.840 -0.051 0.000 0.752 110 L CB -0.583 41.457 42.059 -0.031 0.000 0.896 110 L HN 0.145 nan 8.230 nan 0.000 0.433 111 S N -0.099 115.566 115.700 -0.058 0.000 2.359 111 S HA -0.175 4.295 4.470 0.000 0.000 0.224 111 S C 1.995 176.542 174.600 -0.088 0.000 1.035 111 S CA 1.509 59.674 58.200 -0.058 0.000 1.018 111 S CB -0.332 62.842 63.200 -0.044 0.000 0.876 111 S HN 0.281 nan 8.310 nan 0.000 0.448 112 I N 1.247 121.744 120.570 -0.121 0.000 2.264 112 I HA -0.242 3.928 4.170 0.000 0.000 0.248 112 I C 2.684 178.703 176.117 -0.164 0.000 1.111 112 I CA 1.281 62.482 61.300 -0.165 0.000 1.382 112 I CB -0.274 37.590 38.000 -0.227 0.000 1.060 112 I HN 0.367 nan 8.210 nan 0.000 0.418 113 Q N 0.363 120.087 119.800 -0.126 0.000 2.291 113 Q HA -0.161 4.179 4.340 0.000 0.000 0.205 113 Q C 2.171 178.122 176.000 -0.081 0.000 0.970 113 Q CA 1.263 57.007 55.803 -0.099 0.000 0.876 113 Q CB 0.099 28.798 28.738 -0.064 0.000 0.935 113 Q HN 0.602 nan 8.270 nan 0.000 0.455 114 A N 0.185 122.960 122.820 -0.075 0.000 1.861 114 A HA -0.098 4.222 4.320 0.000 0.000 0.212 114 A C 1.853 179.407 177.584 -0.049 0.000 1.199 114 A CA 0.445 52.454 52.037 -0.046 0.000 0.613 114 A CB -0.597 18.380 19.000 -0.037 0.000 0.846 114 A HN 0.369 nan 8.150 nan 0.000 0.446 115 L N 0.373 121.548 121.223 -0.080 0.000 2.011 115 L HA -0.283 4.058 4.340 0.000 0.000 0.225 115 L C 2.479 179.299 176.870 -0.084 0.000 1.084 115 L CA 2.006 56.788 54.840 -0.096 0.000 0.791 115 L CB -0.611 41.333 42.059 -0.193 0.000 0.898 115 L HN 0.446 nan 8.230 nan 0.000 0.440 116 L N -1.126 119.940 121.223 -0.262 0.000 2.064 116 L HA -0.295 4.045 4.340 0.000 0.000 0.216 116 L C 2.113 178.972 176.870 -0.017 0.000 1.077 116 L CA 2.135 56.773 54.840 -0.336 0.000 0.766 116 L CB -1.031 40.772 42.059 -0.428 0.000 0.890 116 L HN 0.547 nan 8.230 nan 0.000 0.435 117 S N -1.919 113.799 115.700 0.031 0.000 2.539 117 S HA 0.416 4.886 4.470 0.000 0.000 0.221 117 S C 0.788 175.448 174.600 0.100 0.000 0.987 117 S CA 0.134 58.402 58.200 0.114 0.000 0.929 117 S CB 0.760 64.021 63.200 0.100 0.000 0.832 117 S HN 0.294 nan 8.310 nan 0.000 0.492 118 A N 2.461 125.315 122.820 0.056 0.000 3.317 118 A HA 0.609 4.929 4.320 0.000 0.000 0.307 118 A C -3.007 174.546 177.584 -0.051 0.000 1.003 118 A CA -1.416 50.628 52.037 0.011 0.000 0.882 118 A CB 0.130 19.130 19.000 -0.000 0.000 1.136 118 A HN 0.202 nan 8.150 nan 0.000 0.488 119 P HA 0.004 nan 4.420 nan 0.000 0.265 119 P C -0.403 176.656 177.300 -0.402 0.000 1.187 119 P CA 0.423 63.249 63.100 -0.457 0.000 0.766 119 P CB 0.423 31.421 31.700 -1.169 0.000 0.820 120 N N 2.966 121.475 118.700 -0.317 0.000 2.706 120 N HA 0.288 5.028 4.740 0.000 0.000 0.240 120 N C -2.427 172.932 175.510 -0.252 0.000 1.039 120 N CA -2.458 50.447 53.050 -0.241 0.000 0.888 120 N CB 0.280 38.695 38.487 -0.120 0.000 1.128 120 N HN 0.135 nan 8.380 nan 0.000 0.512 121 P HA 0.078 nan 4.420 nan 0.000 0.278 121 P C -0.855 176.388 177.300 -0.095 0.000 1.270 121 P CA 0.057 63.049 63.100 -0.180 0.000 0.800 121 P CB 0.193 31.833 31.700 -0.100 0.000 1.142 122 D N -0.976 119.392 120.400 -0.053 0.000 3.306 122 D HA -0.223 4.417 4.640 0.000 0.000 0.194 122 D C -0.254 176.020 176.300 -0.044 0.000 1.231 122 D CA 1.394 55.373 54.000 -0.036 0.000 0.840 122 D CB -1.641 39.145 40.800 -0.022 0.000 0.851 122 D HN 0.678 nan 8.370 nan 0.000 0.406 123 D N -0.600 119.772 120.400 -0.047 0.000 2.042 123 D HA 0.121 4.761 4.640 0.000 0.000 0.351 123 D C -1.442 174.839 176.300 -0.033 0.000 1.053 123 D CA -0.266 53.708 54.000 -0.044 0.000 0.903 123 D CB -0.639 40.125 40.800 -0.060 0.000 1.749 123 D HN 0.420 nan 8.370 nan 0.000 0.537 128 D N 0.274 120.685 120.400 0.018 0.000 3.691 128 D HA -0.226 4.414 4.640 0.000 0.000 0.228 128 D C 1.685 178.000 176.300 0.025 0.000 1.236 128 D CA 2.534 56.556 54.000 0.036 0.000 0.888 128 D CB -0.327 40.508 40.800 0.060 0.000 0.969 128 D HN 0.392 nan 8.370 nan 0.000 0.560 129 V N -0.097 119.798 119.914 -0.032 0.000 2.825 129 V HA 0.079 4.199 4.120 0.000 0.000 0.246 129 V C 2.276 178.356 176.094 -0.024 0.000 1.068 129 V CA 1.171 63.407 62.300 -0.106 0.000 1.088 129 V CB -0.416 31.218 31.823 -0.315 0.000 0.733 129 V HN 0.275 nan 8.190 nan 0.000 0.468 130 A N 1.200 123.992 122.820 -0.046 0.000 1.978 130 A HA -0.255 4.065 4.320 0.000 0.000 0.220 130 A C 2.150 179.774 177.584 0.067 0.000 1.170 130 A CA 2.169 54.200 52.037 -0.010 0.000 0.636 130 A CB -0.387 18.577 19.000 -0.060 0.000 0.810 130 A HN 0.680 nan 8.150 nan 0.000 0.448 131 E N 0.333 120.561 120.200 0.047 0.000 2.017 131 E HA -0.225 4.125 4.350 0.000 0.000 0.193 131 E C 1.988 178.635 176.600 0.078 0.000 0.997 131 E CA 1.970 58.401 56.400 0.051 0.000 0.804 131 E CB -0.583 29.140 29.700 0.039 0.000 0.757 131 E HN 0.623 nan 8.360 nan 0.000 0.448 132 Q N -0.763 119.089 119.800 0.087 0.000 2.119 132 Q HA -0.137 4.203 4.340 0.000 0.000 0.201 132 Q C 1.975 178.009 176.000 0.056 0.000 0.972 132 Q CA 1.073 56.913 55.803 0.062 0.000 0.847 132 Q CB -0.520 28.257 28.738 0.065 0.000 0.903 132 Q HN 0.504 nan 8.270 nan 0.000 0.433 133 W N 2.432 123.704 121.300 -0.048 0.000 2.308 133 W HA -0.235 4.425 4.660 -0.000 0.000 0.301 133 W C 1.902 178.393 176.519 -0.047 0.000 1.220 133 W CA 1.755 59.061 57.345 -0.065 0.000 1.240 133 W CB -0.002 29.379 29.460 -0.130 0.000 1.142 133 W HN 0.137 nan 8.180 nan 0.000 0.521 134 K N -0.459 120.062 120.400 0.201 0.000 2.354 134 K HA -0.013 4.307 4.320 0.000 0.000 0.194 134 K C 1.319 177.958 176.600 0.065 0.000 1.038 134 K CA 1.538 57.901 56.287 0.127 0.000 1.052 134 K CB -0.003 32.554 32.500 0.094 0.000 0.861 134 K HN 0.008 nan 8.250 nan 0.000 0.535 135 T N -2.304 112.276 114.554 0.044 0.000 3.001 135 T HA 0.162 4.512 4.350 0.000 0.000 0.251 135 T C 0.518 175.211 174.700 -0.012 0.000 1.040 135 T CA -0.169 61.940 62.100 0.015 0.000 0.985 135 T CB -0.027 68.850 68.868 0.015 0.000 1.011 135 T HN 0.158 nan 8.240 nan 0.000 0.509 136 N N 0.835 119.511 118.700 -0.040 0.000 2.697 136 N HA 0.215 4.955 4.740 0.000 0.000 0.253 136 N C 0.465 175.878 175.510 -0.161 0.000 1.604 136 N CA -0.034 52.967 53.050 -0.081 0.000 0.772 136 N CB 0.848 39.289 38.487 -0.078 0.000 1.267 136 N HN 0.099 nan 8.380 nan 0.000 0.510 137 E N 1.360 121.486 120.200 -0.124 0.000 2.504 137 E HA -0.381 3.970 4.350 0.000 0.000 0.252 137 E C 1.601 178.061 176.600 -0.233 0.000 1.018 137 E CA 2.807 59.119 56.400 -0.147 0.000 1.151 137 E CB -0.459 29.211 29.700 -0.050 0.000 1.081 137 E HN 0.576 nan 8.360 nan 0.000 0.509 138 A N -0.169 122.562 122.820 -0.149 0.000 1.859 138 A HA -0.307 4.013 4.320 0.000 0.000 0.217 138 A C 2.368 179.836 177.584 -0.192 0.000 1.198 138 A CA 2.464 54.415 52.037 -0.143 0.000 0.629 138 A CB -0.950 17.995 19.000 -0.091 0.000 0.830 138 A HN 0.587 nan 8.150 nan 0.000 0.446 139 Q N -1.118 118.575 119.800 -0.179 0.000 2.297 139 Q HA 0.031 4.371 4.340 0.000 0.000 0.204 139 Q C 2.041 177.885 176.000 -0.260 0.000 0.962 139 Q CA 0.953 56.651 55.803 -0.176 0.000 0.879 139 Q CB -0.235 28.429 28.738 -0.123 0.000 0.947 139 Q HN 0.646 nan 8.270 nan 0.000 0.462 140 A N 0.108 122.705 122.820 -0.371 0.000 2.014 140 A HA -0.079 4.242 4.320 0.000 0.000 0.218 140 A C 1.813 178.967 177.584 -0.716 0.000 1.163 140 A CA 0.635 52.339 52.037 -0.554 0.000 0.652 140 A CB -0.221 18.247 19.000 -0.887 0.000 0.808 140 A HN 0.401 nan 8.150 nan 0.000 0.449 141 I N -0.416 119.791 120.570 -0.604 0.000 2.233 141 I HA -0.205 3.965 4.170 0.000 0.000 0.243 141 I C 2.424 178.345 176.117 -0.327 0.000 1.093 141 I CA 1.556 62.566 61.300 -0.484 0.000 1.380 141 I CB -0.126 37.701 38.000 -0.289 0.000 1.067 141 I HN 0.573 nan 8.210 nan 0.000 0.413 142 E N 0.127 120.176 120.200 -0.251 0.000 2.147 142 E HA -0.285 4.065 4.350 0.000 0.000 0.199 142 E C 1.956 178.434 176.600 -0.203 0.000 1.005 142 E CA 2.047 58.338 56.400 -0.182 0.000 0.810 142 E CB -0.090 29.527 29.700 -0.139 0.000 0.736 142 E HN 0.392 nan 8.360 nan 0.000 0.460 143 T N 0.260 114.633 114.554 -0.302 0.000 2.674 143 T HA -0.150 4.200 4.350 0.000 0.000 0.265 143 T C 1.849 176.293 174.700 -0.427 0.000 1.039 143 T CA 1.690 63.547 62.100 -0.405 0.000 1.150 143 T CB -0.468 67.956 68.868 -0.740 0.000 0.864 143 T HN 0.436 nan 8.240 nan 0.000 0.427 144 A N 1.681 124.245 122.820 -0.427 0.000 1.940 144 A HA -0.181 4.139 4.320 0.000 0.000 0.219 144 A C 2.333 179.803 177.584 -0.189 0.000 1.176 144 A CA 1.672 53.540 52.037 -0.281 0.000 0.631 144 A CB -0.495 18.358 19.000 -0.245 0.000 0.814 144 A HN 0.490 nan 8.150 nan 0.000 0.446 145 R N -0.604 119.798 120.500 -0.163 0.000 2.090 145 R HA 0.022 4.362 4.340 0.000 0.000 0.228 145 R C 2.488 178.811 176.300 0.037 0.000 1.110 145 R CA 1.017 57.084 56.100 -0.055 0.000 0.973 145 R CB -0.504 29.763 30.300 -0.054 0.000 0.869 145 R HN 0.488 nan 8.270 nan 0.000 0.440 146 A N 0.833 123.673 122.820 0.033 0.000 1.917 146 A HA -0.183 4.137 4.320 0.000 0.000 0.219 146 A C 1.397 179.141 177.584 0.267 0.000 1.182 146 A CA 1.319 53.419 52.037 0.104 0.000 0.633 146 A CB -0.680 18.360 19.000 0.068 0.000 0.819 146 A HN 0.403 nan 8.150 nan 0.000 0.448 147 W N 0.012 121.331 121.300 0.030 0.000 2.518 147 W HA 0.069 4.730 4.660 0.001 0.000 0.273 147 W C 2.465 179.163 176.519 0.298 0.000 1.247 147 W CA 0.856 58.332 57.345 0.219 0.000 1.288 147 W CB -1.477 28.209 29.460 0.376 0.000 1.107 147 W HN 0.233 nan 8.180 nan 0.000 0.586 148 T N 1.430 116.273 114.554 0.481 0.000 2.580 148 T HA -0.276 4.074 4.350 0.000 0.000 0.265 148 T C 1.798 176.637 174.700 0.233 0.000 1.063 148 T CA 2.737 65.072 62.100 0.393 0.000 1.170 148 T CB -0.382 68.685 68.868 0.332 0.000 0.863 148 T HN 0.165 nan 8.240 nan 0.000 0.418 149 R N 1.216 121.803 120.500 0.144 0.000 2.105 149 R HA 0.054 4.394 4.340 0.000 0.000 0.239 149 R C 2.540 178.858 176.300 0.030 0.000 1.135 149 R CA 1.051 57.191 56.100 0.066 0.000 0.967 149 R CB -0.796 29.521 30.300 0.030 0.000 0.861 149 R HN 0.300 nan 8.270 nan 0.000 0.442 150 L N 0.132 121.358 121.223 0.005 0.000 2.056 150 L HA -0.139 4.201 4.340 0.000 0.000 0.207 150 L C 0.907 177.701 176.870 -0.127 0.000 1.078 150 L CA 1.864 56.587 54.840 -0.195 0.000 0.749 150 L CB 0.064 41.822 42.059 -0.502 0.000 0.901 150 L HN 0.263 nan 8.230 nan 0.000 0.433 151 Y N -1.983 118.369 120.300 0.086 0.000 2.588 151 Y HA 0.368 4.918 4.550 -0.000 0.000 0.247 151 Y C 1.126 177.062 175.900 0.060 0.000 1.157 151 Y CA 0.223 58.369 58.100 0.078 0.000 1.215 151 Y CB 0.599 39.136 38.460 0.128 0.000 1.245 151 Y HN 0.156 nan 8.280 nan 0.000 0.534 152 A N -0.214 122.681 122.820 0.125 0.000 2.661 152 A HA 0.447 4.767 4.320 0.000 0.000 0.278 152 A C 0.001 177.512 177.584 -0.122 0.000 1.090 152 A CA -0.172 51.800 52.037 -0.108 0.000 0.969 152 A CB 0.204 18.905 19.000 -0.498 0.000 1.240 152 A HN 0.134 nan 8.150 nan 0.000 0.578 153 M N 0.381 119.962 119.600 -0.032 0.000 2.508 153 M HA 0.318 4.799 4.480 0.000 0.000 0.327 153 M C -0.289 176.004 176.300 -0.013 0.000 1.160 153 M CA -0.717 54.568 55.300 -0.025 0.000 0.980 153 M CB 1.230 33.828 32.600 -0.004 0.000 1.693 153 M HN 0.238 nan 8.290 nan 0.000 0.452 154 N N 1.850 120.543 118.700 -0.011 0.000 2.710 154 N HA -0.165 4.575 4.740 0.000 0.000 0.249 154 N C -1.055 174.456 175.510 0.001 0.000 1.059 154 N CA 0.739 53.787 53.050 -0.004 0.000 0.720 154 N CB -1.741 36.743 38.487 -0.004 0.000 0.983 154 N HN 0.727 nan 8.380 nan 0.000 0.544 155 N N 0.252 118.953 118.700 0.001 0.000 2.426 155 N HA 0.304 5.044 4.740 0.000 0.000 0.257 155 N C 0.468 175.981 175.510 0.006 0.000 1.002 155 N CA -0.549 52.508 53.050 0.011 0.000 0.942 155 N CB 0.920 39.423 38.487 0.027 0.000 1.112 155 N HN -0.039 nan 8.380 nan 0.000 0.499 156 I N 0.000 120.574 120.570 0.007 0.000 2.984 156 I HA 0.000 4.170 4.170 0.000 0.000 0.288 156 I CA 0.000 61.303 61.300 0.004 0.000 1.566 156 I CB 0.000 38.001 38.000 0.002 0.000 1.214 156 I HN 0.000 nan 8.210 nan 0.000 0.494