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 2dfj_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATYLIGDVHG CYDELIALLH KVEFTPGKDT LWLTGDLVAR GPGSLDVLRY DATA SEQUENCE VKSLGDSVRL VLGNHDLHLL AVFAGISRNK PKDRLTPLLE APDADELLNW DATA SEQUENCE LRRQPLLQID EEKKLVMAHA GITPQWDLQT AKECARDVEA VLSSDSYPFF DATA SEQUENCE LDAMYGDMPN NWSPELRGLG RLRFITNAFT RMRFCFPNGQ LDMYSKESPE DATA SEQUENCE EAPAPLKPWF AIPGPVAEEY SIAFGHWASL EGKGTPEGIY ALDTGCCWGG DATA SEQUENCE SLTCLRWEDK QYFVQPS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.493 177.584 -0.152 0.000 1.274 2 A CA 0.000 51.981 52.037 -0.092 0.000 0.836 2 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 3 T N 0.638 114.930 114.554 -0.437 0.000 2.949 3 T HA 0.629 4.979 4.350 -0.000 0.000 0.300 3 T C -1.502 172.920 174.700 -0.463 0.000 0.988 3 T CA -0.087 61.861 62.100 -0.252 0.000 0.993 3 T CB 0.722 69.523 68.868 -0.112 0.000 0.984 3 T HN 0.229 nan 8.240 nan 0.000 0.442 4 Y N 2.386 122.738 120.300 0.087 0.000 2.425 4 Y HA 0.701 5.250 4.550 -0.000 0.000 0.344 4 Y C -0.265 175.636 175.900 0.002 0.000 0.969 4 Y CA -1.465 56.653 58.100 0.030 0.000 1.052 4 Y CB 1.541 40.011 38.460 0.017 0.000 1.215 4 Y HN 0.428 nan 8.280 nan 0.000 0.451 5 L N 3.706 124.987 121.223 0.096 0.000 2.349 5 L HA 0.503 4.842 4.340 -0.000 0.000 0.278 5 L C 0.016 176.939 176.870 0.089 0.000 0.996 5 L CA -0.546 54.341 54.840 0.078 0.000 0.825 5 L CB 1.616 43.632 42.059 -0.072 0.000 1.243 5 L HN 0.693 nan 8.230 nan 0.000 0.412 6 I N 1.295 121.921 120.570 0.094 0.000 2.522 6 I HA 0.361 4.531 4.170 -0.000 0.000 0.240 6 I C 1.117 177.270 176.117 0.061 0.000 1.078 6 I CA 1.144 62.481 61.300 0.061 0.000 1.422 6 I CB -0.193 37.816 38.000 0.016 0.000 1.188 6 I HN 0.893 nan 8.210 nan 0.000 0.442 7 G N 1.359 110.197 108.800 0.063 0.000 2.570 7 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.686 7 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.686 7 G C -0.977 173.940 174.900 0.029 0.000 1.257 7 G CA -0.877 44.253 45.100 0.050 0.000 0.846 7 G HN 0.214 nan 8.290 nan 0.000 0.627 8 D N 0.227 120.642 120.400 0.025 0.000 2.659 8 D HA 0.257 4.896 4.640 -0.000 0.000 0.275 8 D C 1.171 177.401 176.300 -0.117 0.000 1.407 8 D CA 0.480 54.440 54.000 -0.067 0.000 1.033 8 D CB 0.401 41.182 40.800 -0.030 0.000 1.139 8 D HN 0.556 nan 8.370 nan 0.000 0.565 9 V N 3.636 123.476 119.914 -0.123 0.000 2.686 9 V HA 0.037 4.156 4.120 -0.000 0.000 0.295 9 V C 0.798 176.772 176.094 -0.201 0.000 1.055 9 V CA 0.010 62.257 62.300 -0.089 0.000 1.050 9 V CB 1.038 32.845 31.823 -0.027 0.000 0.984 9 V HN 0.568 nan 8.190 nan 0.000 0.482 10 H N 3.086 122.129 119.070 -0.045 0.000 2.439 10 H HA 0.310 4.865 4.556 -0.000 0.000 0.230 10 H C 1.140 176.421 175.328 -0.079 0.000 1.420 10 H CA 0.405 56.397 56.048 -0.095 0.000 1.305 10 H CB 0.723 30.350 29.762 -0.226 0.000 1.667 10 H HN 1.005 nan 8.280 nan 0.000 0.515 11 G N 1.054 109.902 108.800 0.080 0.000 2.168 11 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 11 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 11 G C 0.541 175.480 174.900 0.064 0.000 0.997 11 G CA 0.358 45.500 45.100 0.070 0.000 0.708 11 G HN 0.553 nan 8.290 nan 0.000 0.520 12 C N 1.028 120.359 119.300 0.051 0.000 2.861 12 C HA 0.369 4.829 4.460 -0.000 0.000 0.542 12 C C 1.777 176.789 174.990 0.036 0.000 1.074 12 C CA -0.143 58.893 59.018 0.031 0.000 1.232 12 C CB -2.157 25.582 27.740 -0.001 0.000 1.433 12 C HN 0.482 nan 8.230 nan 0.000 0.606 13 Y N 2.171 122.446 120.300 -0.041 0.000 2.097 13 Y HA -0.206 4.344 4.550 -0.000 0.000 0.282 13 Y C 1.997 177.834 175.900 -0.105 0.000 1.152 13 Y CA 2.060 60.119 58.100 -0.068 0.000 1.136 13 Y CB -0.079 38.342 38.460 -0.064 0.000 0.975 13 Y HN 0.470 nan 8.280 nan 0.000 0.498 14 D N 0.203 120.559 120.400 -0.073 0.000 2.103 14 D HA -0.212 4.428 4.640 -0.000 0.000 0.190 14 D C 1.966 178.131 176.300 -0.224 0.000 0.997 14 D CA 2.070 55.975 54.000 -0.158 0.000 0.833 14 D CB -0.351 40.430 40.800 -0.032 0.000 0.961 14 D HN 0.480 nan 8.370 nan 0.000 0.447 15 E N 0.233 120.347 120.200 -0.142 0.000 2.085 15 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 15 E C 1.977 178.466 176.600 -0.185 0.000 0.994 15 E CA 0.256 56.580 56.400 -0.126 0.000 0.801 15 E CB -0.246 29.415 29.700 -0.065 0.000 0.743 15 E HN 0.116 nan 8.360 nan 0.000 0.453 16 L N 0.512 121.597 121.223 -0.230 0.000 1.989 16 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 16 L C 1.885 178.526 176.870 -0.381 0.000 1.071 16 L CA 1.674 56.361 54.840 -0.254 0.000 0.749 16 L CB -0.371 41.561 42.059 -0.210 0.000 0.890 16 L HN 0.162 nan 8.230 nan 0.000 0.431 17 I N -0.169 120.038 120.570 -0.605 0.000 2.394 17 I HA -0.195 3.975 4.170 -0.000 0.000 0.251 17 I C 2.633 178.366 176.117 -0.640 0.000 1.136 17 I CA 1.275 62.109 61.300 -0.777 0.000 1.425 17 I CB -1.837 35.554 38.000 -1.015 0.000 1.079 17 I HN 0.374 nan 8.210 nan 0.000 0.425 18 A N 1.076 123.664 122.820 -0.386 0.000 1.851 18 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 18 A C 2.436 179.919 177.584 -0.169 0.000 1.195 18 A CA 1.399 53.313 52.037 -0.206 0.000 0.622 18 A CB -0.988 17.936 19.000 -0.128 0.000 0.831 18 A HN 0.353 nan 8.150 nan 0.000 0.444 19 L N -0.530 120.587 121.223 -0.177 0.000 2.013 19 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 19 L C 2.657 179.386 176.870 -0.235 0.000 1.073 19 L CA 1.468 56.211 54.840 -0.163 0.000 0.753 19 L CB -0.406 41.574 42.059 -0.133 0.000 0.890 19 L HN 0.435 nan 8.230 nan 0.000 0.432 20 L N -1.422 119.632 121.223 -0.281 0.000 2.083 20 L HA -0.286 4.053 4.340 -0.000 0.000 0.209 20 L C 2.414 179.228 176.870 -0.092 0.000 1.083 20 L CA 1.481 56.166 54.840 -0.260 0.000 0.752 20 L CB -0.809 41.101 42.059 -0.248 0.000 0.899 20 L HN 0.418 nan 8.230 nan 0.000 0.433 21 H N -0.627 118.364 119.070 -0.132 0.000 2.357 21 H HA -0.158 4.398 4.556 -0.000 0.000 0.301 21 H C 2.282 177.534 175.328 -0.127 0.000 1.082 21 H CA 0.833 56.819 56.048 -0.103 0.000 1.342 21 H CB 0.205 29.909 29.762 -0.095 0.000 1.389 21 H HN 0.175 nan 8.280 nan 0.000 0.511 22 K N 1.486 121.866 120.400 -0.032 0.000 2.152 22 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 22 K C 1.666 178.135 176.600 -0.218 0.000 1.048 22 K CA 1.594 57.823 56.287 -0.097 0.000 0.933 22 K CB 0.057 32.500 32.500 -0.095 0.000 0.721 22 K HN 0.312 nan 8.250 nan 0.000 0.447 23 V N -1.840 117.871 119.914 -0.337 0.000 3.542 23 V HA 0.160 4.280 4.120 -0.000 0.000 0.296 23 V C -0.447 175.527 176.094 -0.199 0.000 1.364 23 V CA -0.121 61.907 62.300 -0.453 0.000 1.118 23 V CB -0.525 30.816 31.823 -0.803 0.000 0.972 23 V HN 0.271 nan 8.190 nan 0.000 0.430 24 E N 0.387 120.531 120.200 -0.092 0.000 2.222 24 E HA -0.286 4.064 4.350 -0.000 0.000 0.189 24 E C -0.286 176.336 176.600 0.036 0.000 1.415 24 E CA 0.470 56.866 56.400 -0.006 0.000 0.689 24 E CB -1.370 28.320 29.700 -0.016 0.000 1.107 24 E HN 0.769 nan 8.360 nan 0.000 0.350 25 F N 1.211 121.093 119.950 -0.113 0.000 2.504 25 F HA 0.141 4.668 4.527 -0.000 0.000 0.369 25 F C 0.297 176.117 175.800 0.033 0.000 1.082 25 F CA 0.346 58.298 58.000 -0.080 0.000 1.216 25 F CB 0.971 39.870 39.000 -0.169 0.000 1.108 25 F HN -0.121 nan 8.300 nan 0.000 0.554 26 T N 9.149 123.312 114.554 -0.652 0.000 2.934 26 T HA 0.223 4.573 4.350 -0.000 0.000 0.328 26 T C -1.826 172.483 174.700 -0.651 0.000 1.068 26 T CA -0.992 60.798 62.100 -0.516 0.000 1.018 26 T CB 1.453 70.200 68.868 -0.202 0.000 1.009 26 T HN 0.357 nan 8.240 nan 0.000 0.471 27 P HA -0.224 nan 4.420 nan 0.000 0.219 27 P C 1.733 178.921 177.300 -0.188 0.000 1.151 27 P CA 1.309 64.179 63.100 -0.383 0.000 0.850 27 P CB 0.082 31.680 31.700 -0.170 0.000 0.784 28 G N -0.226 108.480 108.800 -0.155 0.000 2.639 28 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.216 28 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.216 28 G C 1.845 176.707 174.900 -0.063 0.000 1.267 28 G CA 2.236 47.285 45.100 -0.085 0.000 0.801 28 G HN 0.415 nan 8.290 nan 0.000 0.592 29 K N -0.028 120.333 120.400 -0.066 0.000 2.228 29 K HA 0.161 4.481 4.320 -0.000 0.000 0.202 29 K C 1.056 177.661 176.600 0.009 0.000 1.051 29 K CA 1.483 57.757 56.287 -0.022 0.000 0.960 29 K CB -0.268 32.225 32.500 -0.011 0.000 0.743 29 K HN 0.429 nan 8.250 nan 0.000 0.458 30 D N -0.635 119.753 120.400 -0.019 0.000 2.332 30 D HA 0.469 5.109 4.640 -0.000 0.000 0.252 30 D C -0.642 175.812 176.300 0.258 0.000 1.050 30 D CA -0.115 53.968 54.000 0.137 0.000 0.970 30 D CB 1.724 42.677 40.800 0.256 0.000 1.141 30 D HN 0.103 nan 8.370 nan 0.000 0.485 31 T N 0.781 115.598 114.554 0.439 0.000 2.916 31 T HA 0.420 4.770 4.350 -0.000 0.000 0.298 31 T C -1.073 173.943 174.700 0.527 0.000 1.031 31 T CA -0.545 61.816 62.100 0.436 0.000 0.993 31 T CB 1.400 70.440 68.868 0.286 0.000 1.045 31 T HN 0.093 nan 8.240 nan 0.000 0.454 32 L N 3.439 124.901 121.223 0.399 0.000 2.305 32 L HA 0.703 5.043 4.340 -0.000 0.000 0.284 32 L C -1.789 175.238 176.870 0.263 0.000 1.013 32 L CA -0.583 54.396 54.840 0.231 0.000 0.819 32 L CB 0.599 42.583 42.059 -0.125 0.000 1.227 32 L HN 0.629 nan 8.230 nan 0.000 0.417 33 W N 6.385 127.682 121.300 -0.004 0.000 2.361 33 W HA 0.614 5.274 4.660 -0.000 0.000 0.309 33 W C -0.847 175.663 176.519 -0.017 0.000 1.122 33 W CA -0.479 56.852 57.345 -0.022 0.000 1.208 33 W CB 0.976 30.408 29.460 -0.046 0.000 1.246 33 W HN 0.297 nan 8.180 nan 0.000 0.490 34 L N 3.031 124.347 121.223 0.155 0.000 2.333 34 L HA 0.275 4.615 4.340 -0.000 0.000 0.280 34 L C 1.285 178.229 176.870 0.123 0.000 1.004 34 L CA -0.441 54.465 54.840 0.110 0.000 0.820 34 L CB 1.881 43.975 42.059 0.058 0.000 1.247 34 L HN 0.435 nan 8.230 nan 0.000 0.416 35 T N 1.694 116.335 114.554 0.145 0.000 2.788 35 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 35 T C 1.140 175.994 174.700 0.256 0.000 1.044 35 T CA 1.487 63.697 62.100 0.183 0.000 1.139 35 T CB -0.198 68.752 68.868 0.136 0.000 0.867 35 T HN 1.007 nan 8.240 nan 0.000 0.454 36 G N 1.912 110.818 108.800 0.176 0.000 2.370 36 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.268 36 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.268 36 G C -0.392 174.593 174.900 0.142 0.000 1.122 36 G CA -0.119 45.059 45.100 0.130 0.000 0.963 36 G HN 0.407 nan 8.290 nan 0.000 0.500 37 D N 0.455 120.922 120.400 0.113 0.000 2.930 37 D HA 0.368 5.007 4.640 -0.000 0.000 0.304 37 D C 2.184 178.357 176.300 -0.211 0.000 1.298 37 D CA -0.481 53.525 54.000 0.010 0.000 0.949 37 D CB 0.118 40.968 40.800 0.083 0.000 1.013 37 D HN 0.369 nan 8.370 nan 0.000 0.510 38 L N -0.006 121.197 121.223 -0.034 0.000 2.046 38 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 38 L C 1.817 178.711 176.870 0.041 0.000 1.077 38 L CA 0.987 55.825 54.840 -0.004 0.000 0.747 38 L CB -0.307 41.789 42.059 0.063 0.000 0.896 38 L HN 0.195 nan 8.230 nan 0.000 0.432 39 V N -3.634 116.346 119.914 0.109 0.000 3.099 39 V HA 0.582 4.702 4.120 -0.000 0.000 0.356 39 V C 0.577 176.768 176.094 0.162 0.000 1.364 39 V CA -0.308 62.071 62.300 0.132 0.000 1.229 39 V CB -0.681 31.217 31.823 0.124 0.000 1.227 39 V HN 0.171 nan 8.190 nan 0.000 0.493 40 A N 0.265 123.240 122.820 0.259 0.000 2.326 40 A HA 0.864 5.184 4.320 -0.000 0.000 0.303 40 A C 1.151 178.614 177.584 -0.201 0.000 1.164 40 A CA -0.288 51.740 52.037 -0.014 0.000 0.929 40 A CB 0.354 19.060 19.000 -0.491 0.000 1.363 40 A HN 1.547 nan 8.150 nan 0.000 0.498 41 R N -0.726 119.557 120.500 -0.362 0.000 4.211 41 R HA 0.314 4.654 4.340 -0.000 0.000 0.105 41 R C 0.986 177.093 176.300 -0.322 0.000 0.348 41 R CA 1.877 57.746 56.100 -0.386 0.000 0.774 41 R CB -1.922 27.957 30.300 -0.702 0.000 1.120 41 R HN 2.860 nan 8.270 nan 0.000 0.212 42 G N 2.661 111.366 108.800 -0.158 0.000 2.351 42 G HA2 0.307 4.266 3.960 -0.000 0.000 0.472 42 G HA3 0.307 4.266 3.960 -0.000 0.000 0.472 42 G C -2.180 172.702 174.900 -0.030 0.000 1.570 42 G CA -0.154 44.891 45.100 -0.092 0.000 0.921 42 G HN 0.440 nan 8.290 nan 0.000 0.674 43 P HA 0.091 nan 4.420 nan 0.000 0.208 43 P C 1.741 179.048 177.300 0.012 0.000 1.203 43 P CA 1.809 64.910 63.100 0.003 0.000 0.920 43 P CB 0.166 31.871 31.700 0.009 0.000 0.769 44 G N -0.452 108.366 108.800 0.029 0.000 3.452 44 G HA2 0.043 4.003 3.960 -0.000 0.000 0.258 44 G HA3 0.043 4.003 3.960 -0.000 0.000 0.258 44 G C 0.994 175.910 174.900 0.026 0.000 1.305 44 G CA -0.057 45.054 45.100 0.017 0.000 1.514 44 G HN 0.059 nan 8.290 nan 0.000 0.593 45 S N 0.307 116.024 115.700 0.030 0.000 2.380 45 S HA -0.197 4.273 4.470 -0.000 0.000 0.229 45 S C 2.196 176.807 174.600 0.018 0.000 1.043 45 S CA 0.701 58.926 58.200 0.042 0.000 1.038 45 S CB -0.264 62.965 63.200 0.049 0.000 0.872 45 S HN 0.483 nan 8.310 nan 0.000 0.456 46 L N 1.616 122.830 121.223 -0.015 0.000 1.990 46 L HA -0.227 4.113 4.340 -0.000 0.000 0.213 46 L C 2.011 178.829 176.870 -0.087 0.000 1.072 46 L CA 1.926 56.738 54.840 -0.046 0.000 0.755 46 L CB -0.631 41.393 42.059 -0.057 0.000 0.889 46 L HN 0.291 nan 8.230 nan 0.000 0.432 47 D N -0.847 119.456 120.400 -0.161 0.000 2.144 47 D HA -0.150 4.490 4.640 -0.000 0.000 0.200 47 D C 2.232 178.453 176.300 -0.131 0.000 0.978 47 D CA 1.153 54.945 54.000 -0.347 0.000 0.833 47 D CB -0.166 40.112 40.800 -0.869 0.000 0.961 47 D HN 0.217 nan 8.370 nan 0.000 0.470 48 V N 1.508 121.466 119.914 0.073 0.000 2.220 48 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 48 V C 2.771 178.954 176.094 0.149 0.000 1.049 48 V CA 1.308 63.749 62.300 0.234 0.000 1.003 48 V CB -0.637 31.293 31.823 0.178 0.000 0.634 48 V HN 0.192 nan 8.190 nan 0.000 0.444 49 L N -0.609 120.657 121.223 0.073 0.000 2.013 49 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 49 L C 2.953 179.766 176.870 -0.095 0.000 1.073 49 L CA 1.862 56.720 54.840 0.030 0.000 0.753 49 L CB -0.476 41.604 42.059 0.035 0.000 0.890 49 L HN 0.322 nan 8.230 nan 0.000 0.432 50 R N -1.154 119.297 120.500 -0.081 0.000 2.094 50 R HA -0.268 4.072 4.340 -0.000 0.000 0.239 50 R C 2.218 178.471 176.300 -0.080 0.000 1.137 50 R CA 2.315 58.344 56.100 -0.118 0.000 0.943 50 R CB -1.037 29.203 30.300 -0.099 0.000 0.850 50 R HN 0.405 nan 8.270 nan 0.000 0.433 51 Y N 1.532 121.783 120.300 -0.081 0.000 2.070 51 Y HA -0.291 4.259 4.550 -0.000 0.000 0.280 51 Y C 2.383 178.255 175.900 -0.047 0.000 1.148 51 Y CA 1.627 59.729 58.100 0.003 0.000 1.125 51 Y CB -0.235 38.342 38.460 0.194 0.000 0.975 51 Y HN -0.212 nan 8.280 nan 0.000 0.492 52 V N 1.289 121.082 119.914 -0.202 0.000 2.332 52 V HA -0.355 3.765 4.120 -0.000 0.000 0.248 52 V C 2.363 178.237 176.094 -0.367 0.000 1.055 52 V CA 2.423 64.560 62.300 -0.272 0.000 1.038 52 V CB -0.751 31.082 31.823 0.018 0.000 0.651 52 V HN 0.416 nan 8.190 nan 0.000 0.450 53 K N 0.695 120.685 120.400 -0.683 0.000 2.211 53 K HA -0.154 4.166 4.320 -0.000 0.000 0.203 53 K C 2.186 178.412 176.600 -0.624 0.000 1.050 53 K CA 1.564 57.116 56.287 -1.225 0.000 0.945 53 K CB -0.163 31.346 32.500 -1.652 0.000 0.732 53 K HN 0.625 nan 8.250 nan 0.000 0.451 54 S N 0.339 115.795 115.700 -0.407 0.000 2.522 54 S HA -0.009 4.460 4.470 -0.000 0.000 0.227 54 S C 1.805 176.292 174.600 -0.189 0.000 0.986 54 S CA 0.274 58.328 58.200 -0.243 0.000 0.929 54 S CB -0.287 62.834 63.200 -0.132 0.000 0.769 54 S HN 0.303 nan 8.310 nan 0.000 0.529 55 L N 1.108 122.189 121.223 -0.236 0.000 2.291 55 L HA 0.180 4.520 4.340 -0.000 0.000 0.214 55 L C 2.226 179.069 176.870 -0.046 0.000 1.120 55 L CA 0.420 55.183 54.840 -0.129 0.000 0.799 55 L CB -1.635 40.341 42.059 -0.138 0.000 0.925 55 L HN 0.606 nan 8.230 nan 0.000 0.446 56 G N 0.999 109.773 108.800 -0.043 0.000 2.651 56 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.315 56 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.315 56 G C 0.487 175.410 174.900 0.040 0.000 1.258 56 G CA 0.699 45.810 45.100 0.020 0.000 1.002 56 G HN 0.299 nan 8.290 nan 0.000 0.551 57 D N 1.100 121.511 120.400 0.019 0.000 2.309 57 D HA 0.041 4.681 4.640 -0.000 0.000 0.212 57 D C 2.600 178.908 176.300 0.012 0.000 0.968 57 D CA 1.717 55.720 54.000 0.004 0.000 0.882 57 D CB -0.263 40.535 40.800 -0.003 0.000 0.918 57 D HN 0.611 nan 8.370 nan 0.000 0.503 58 S N -0.733 114.992 115.700 0.042 0.000 2.660 58 S HA 0.193 4.663 4.470 -0.000 0.000 0.227 58 S C 0.375 175.058 174.600 0.140 0.000 0.948 58 S CA -0.622 57.638 58.200 0.100 0.000 0.948 58 S CB 0.364 63.632 63.200 0.114 0.000 0.779 58 S HN -0.012 nan 8.310 nan 0.000 0.487 59 V N 1.480 121.428 119.914 0.056 0.000 2.555 59 V HA 0.590 4.710 4.120 -0.000 0.000 0.302 59 V C -0.922 175.116 176.094 -0.094 0.000 1.038 59 V CA -1.077 61.233 62.300 0.015 0.000 0.887 59 V CB 1.852 33.694 31.823 0.031 0.000 0.991 59 V HN 0.407 nan 8.190 nan 0.000 0.434 60 R N 5.846 126.216 120.500 -0.217 0.000 2.352 60 R HA 0.469 4.809 4.340 -0.000 0.000 0.304 60 R C -0.920 175.187 176.300 -0.322 0.000 1.104 60 R CA -0.448 55.397 56.100 -0.425 0.000 0.991 60 R CB 1.332 31.057 30.300 -0.958 0.000 1.140 60 R HN 0.582 nan 8.270 nan 0.000 0.540 61 L N 2.918 124.004 121.223 -0.228 0.000 2.399 61 L HA 0.583 4.923 4.340 -0.000 0.000 0.265 61 L C -0.757 175.997 176.870 -0.193 0.000 1.089 61 L CA -0.636 54.108 54.840 -0.160 0.000 0.802 61 L CB 1.845 43.806 42.059 -0.162 0.000 1.180 61 L HN 0.266 nan 8.230 nan 0.000 0.454 62 V N 4.008 123.853 119.914 -0.115 0.000 2.760 62 V HA 0.359 4.478 4.120 -0.000 0.000 0.309 62 V C -0.059 175.979 176.094 -0.093 0.000 1.077 62 V CA -0.652 61.578 62.300 -0.117 0.000 0.910 62 V CB 2.341 34.142 31.823 -0.035 0.000 1.008 62 V HN 0.583 nan 8.190 nan 0.000 0.424 63 L N 4.455 125.579 121.223 -0.166 0.000 2.397 63 L HA 0.660 5.000 4.340 -0.000 0.000 0.271 63 L C 0.872 177.604 176.870 -0.231 0.000 1.148 63 L CA 0.252 54.986 54.840 -0.178 0.000 0.825 63 L CB 1.073 43.011 42.059 -0.203 0.000 1.117 63 L HN 0.769 nan 8.230 nan 0.000 0.456 64 G N 0.763 109.338 108.800 -0.375 0.000 2.788 64 G HA2 0.181 4.141 3.960 -0.000 0.000 0.293 64 G HA3 0.181 4.141 3.960 -0.000 0.000 0.293 64 G C 0.637 175.282 174.900 -0.426 0.000 1.305 64 G CA -0.497 44.022 45.100 -0.968 0.000 1.005 64 G HN 0.654 nan 8.290 nan 0.000 0.496 65 N N -0.281 118.219 118.700 -0.333 0.000 2.061 65 N HA -0.226 4.513 4.740 -0.000 0.000 0.193 65 N C 1.395 176.903 175.510 -0.003 0.000 1.030 65 N CA 2.099 55.114 53.050 -0.059 0.000 0.856 65 N CB -0.589 37.924 38.487 0.045 0.000 1.023 65 N HN 0.628 nan 8.380 nan 0.000 0.424 66 H N 0.134 119.285 119.070 0.134 0.000 2.502 66 H HA 0.076 4.632 4.556 -0.000 0.000 0.283 66 H C 1.202 176.632 175.328 0.171 0.000 1.015 66 H CA 1.119 57.290 56.048 0.204 0.000 1.298 66 H CB 0.167 30.095 29.762 0.277 0.000 1.411 66 H HN 0.296 nan 8.280 nan 0.000 0.556 67 D N 0.345 120.845 120.400 0.167 0.000 2.091 67 D HA -0.111 4.529 4.640 -0.000 0.000 0.199 67 D C 2.219 178.568 176.300 0.083 0.000 0.980 67 D CA 0.672 54.727 54.000 0.091 0.000 0.831 67 D CB -0.284 40.513 40.800 -0.005 0.000 0.987 67 D HN 0.312 nan 8.370 nan 0.000 0.460 68 L N 0.689 121.947 121.223 0.057 0.000 2.042 68 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 68 L C 2.621 179.563 176.870 0.120 0.000 1.076 68 L CA 1.250 56.135 54.840 0.075 0.000 0.749 68 L CB -0.726 41.368 42.059 0.058 0.000 0.893 68 L HN 0.255 nan 8.230 nan 0.000 0.432 69 H N 0.579 119.697 119.070 0.080 0.000 2.319 69 H HA -0.223 4.333 4.556 -0.000 0.000 0.299 69 H C 2.266 177.692 175.328 0.163 0.000 1.092 69 H CA 2.169 58.297 56.048 0.134 0.000 1.302 69 H CB 0.047 29.869 29.762 0.101 0.000 1.373 69 H HN 0.249 nan 8.280 nan 0.000 0.497 70 L N 1.203 122.513 121.223 0.146 0.000 2.012 70 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 70 L C 2.526 179.460 176.870 0.108 0.000 1.073 70 L CA 1.507 56.411 54.840 0.108 0.000 0.748 70 L CB -0.921 41.227 42.059 0.148 0.000 0.891 70 L HN 0.269 nan 8.230 nan 0.000 0.431 71 L N -0.265 121.037 121.223 0.131 0.000 2.079 71 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 71 L C 2.743 179.764 176.870 0.252 0.000 1.081 71 L CA 1.318 56.298 54.840 0.233 0.000 0.752 71 L CB -1.151 41.015 42.059 0.178 0.000 0.896 71 L HN 0.431 nan 8.230 nan 0.000 0.433 72 A N -0.203 122.682 122.820 0.109 0.000 1.877 72 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 72 A C 2.459 180.064 177.584 0.036 0.000 1.186 72 A CA 2.101 54.174 52.037 0.061 0.000 0.620 72 A CB -1.027 17.998 19.000 0.042 0.000 0.822 72 A HN 0.282 nan 8.150 nan 0.000 0.443 73 V N -1.463 118.425 119.914 -0.042 0.000 2.453 73 V HA -0.154 3.966 4.120 -0.000 0.000 0.247 73 V C 2.146 178.303 176.094 0.104 0.000 1.048 73 V CA 2.356 64.655 62.300 -0.001 0.000 1.049 73 V CB -0.735 31.059 31.823 -0.049 0.000 0.672 73 V HN 0.505 nan 8.190 nan 0.000 0.457 74 F N 2.257 122.224 119.950 0.028 0.000 2.202 74 F HA 0.024 4.551 4.527 -0.000 0.000 0.301 74 F C 1.971 177.820 175.800 0.082 0.000 1.082 74 F CA 1.678 59.718 58.000 0.065 0.000 1.313 74 F CB -0.636 38.416 39.000 0.087 0.000 1.024 74 F HN 0.255 nan 8.300 nan 0.000 0.495 75 A N -0.572 122.208 122.820 -0.067 0.000 2.379 75 A HA 0.471 4.791 4.320 -0.000 0.000 0.236 75 A C 1.704 179.215 177.584 -0.122 0.000 1.272 75 A CA 0.452 52.378 52.037 -0.185 0.000 0.886 75 A CB -1.381 17.562 19.000 -0.095 0.000 0.962 75 A HN 0.990 nan 8.150 nan 0.000 0.504 76 G N -0.683 108.074 108.800 -0.071 0.000 2.168 76 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.257 76 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.257 76 G C 0.624 175.518 174.900 -0.010 0.000 0.997 76 G CA 0.732 45.809 45.100 -0.039 0.000 0.708 76 G HN 0.428 nan 8.290 nan 0.000 0.520 77 I N 0.760 121.336 120.570 0.010 0.000 2.716 77 I HA 0.200 4.370 4.170 -0.000 0.000 0.259 77 I C 1.393 177.562 176.117 0.086 0.000 1.172 77 I CA 1.532 62.863 61.300 0.051 0.000 1.478 77 I CB 0.256 38.295 38.000 0.065 0.000 1.104 77 I HN 0.210 nan 8.210 nan 0.000 0.439 78 S N -0.988 114.749 115.700 0.062 0.000 2.627 78 S HA 0.585 5.055 4.470 -0.000 0.000 0.283 78 S C -0.329 174.292 174.600 0.034 0.000 1.127 78 S CA -0.862 57.369 58.200 0.052 0.000 0.863 78 S CB 1.989 65.234 63.200 0.075 0.000 1.121 78 S HN -0.029 nan 8.310 nan 0.000 0.479 79 R N 1.468 122.002 120.500 0.057 0.000 2.357 79 R HA 0.338 4.678 4.340 -0.000 0.000 0.296 79 R C -0.193 176.177 176.300 0.116 0.000 1.052 79 R CA -0.648 55.493 56.100 0.069 0.000 0.988 79 R CB 0.372 30.707 30.300 0.059 0.000 1.025 79 R HN 0.448 nan 8.270 nan 0.000 0.469 80 N N 1.976 120.739 118.700 0.105 0.000 2.412 80 N HA -0.064 4.676 4.740 -0.000 0.000 0.258 80 N C -1.045 174.550 175.510 0.142 0.000 1.236 80 N CA 0.436 53.572 53.050 0.143 0.000 0.882 80 N CB 0.583 39.136 38.487 0.110 0.000 1.066 80 N HN 0.247 nan 8.380 nan 0.000 0.465 81 K N 5.979 126.485 120.400 0.177 0.000 2.268 81 K HA 0.256 4.576 4.320 -0.000 0.000 0.276 81 K C -1.463 175.200 176.600 0.104 0.000 1.080 81 K CA -1.607 54.752 56.287 0.121 0.000 0.910 81 K CB 1.404 33.970 32.500 0.109 0.000 1.163 81 K HN 0.453 nan 8.250 nan 0.000 0.465 82 P HA -0.286 nan 4.420 nan 0.000 0.218 82 P C 0.253 177.589 177.300 0.060 0.000 1.146 82 P CA 1.400 64.540 63.100 0.068 0.000 0.820 82 P CB 0.223 31.955 31.700 0.054 0.000 0.778 83 K N -0.976 119.461 120.400 0.060 0.000 2.439 83 K HA -0.060 4.260 4.320 -0.000 0.000 0.197 83 K C 1.367 177.993 176.600 0.043 0.000 1.041 83 K CA 1.103 57.421 56.287 0.051 0.000 0.970 83 K CB -0.791 31.743 32.500 0.056 0.000 0.773 83 K HN -0.018 nan 8.250 nan 0.000 0.479 84 D N 1.633 122.072 120.400 0.064 0.000 2.269 84 D HA -0.048 4.592 4.640 -0.000 0.000 0.208 84 D C 0.004 176.329 176.300 0.042 0.000 0.963 84 D CA 0.403 54.439 54.000 0.061 0.000 0.864 84 D CB 0.044 40.927 40.800 0.139 0.000 0.936 84 D HN 0.207 nan 8.370 nan 0.000 0.505 85 R N -0.465 120.064 120.500 0.048 0.000 3.531 85 R HA -0.188 4.152 4.340 -0.000 0.000 0.280 85 R C 0.648 176.978 176.300 0.051 0.000 1.130 85 R CA 0.114 56.237 56.100 0.038 0.000 0.757 85 R CB -2.236 28.072 30.300 0.014 0.000 1.218 85 R HN 0.309 nan 8.270 nan 0.000 0.454 86 L N -0.623 120.647 121.223 0.078 0.000 2.558 86 L HA -0.010 4.330 4.340 -0.000 0.000 0.225 86 L C 1.989 178.903 176.870 0.073 0.000 1.128 86 L CA 0.797 55.690 54.840 0.087 0.000 0.868 86 L CB -0.002 42.136 42.059 0.132 0.000 1.006 86 L HN 0.201 nan 8.230 nan 0.000 0.454 87 T N 0.375 114.968 114.554 0.065 0.000 2.652 87 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 87 T C -0.457 174.270 174.700 0.045 0.000 1.039 87 T CA 1.265 63.400 62.100 0.059 0.000 1.153 87 T CB -1.167 67.732 68.868 0.052 0.000 0.863 87 T HN 0.192 nan 8.240 nan 0.000 0.428 88 P HA -0.111 nan 4.420 nan 0.000 0.216 88 P C 1.722 179.030 177.300 0.013 0.000 1.157 88 P CA 0.774 63.884 63.100 0.017 0.000 0.880 88 P CB -0.239 31.465 31.700 0.006 0.000 0.791 89 L N -1.168 120.063 121.223 0.014 0.000 2.017 89 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 89 L C 2.253 179.130 176.870 0.013 0.000 1.073 89 L CA 1.810 56.652 54.840 0.002 0.000 0.745 89 L CB -1.511 40.550 42.059 0.004 0.000 0.894 89 L HN -0.122 nan 8.230 nan 0.000 0.432 90 L N -0.561 120.691 121.223 0.047 0.000 2.046 90 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 90 L C 2.682 179.609 176.870 0.094 0.000 1.077 90 L CA 1.021 55.917 54.840 0.093 0.000 0.747 90 L CB -0.703 41.431 42.059 0.123 0.000 0.896 90 L HN 0.312 nan 8.230 nan 0.000 0.432 91 E N 0.255 120.495 120.200 0.065 0.000 2.012 91 E HA -0.153 4.197 4.350 -0.000 0.000 0.211 91 E C 0.853 177.482 176.600 0.048 0.000 1.029 91 E CA 1.603 58.036 56.400 0.054 0.000 0.867 91 E CB -0.255 29.467 29.700 0.038 0.000 0.790 91 E HN 0.521 nan 8.360 nan 0.000 0.482 92 A N -1.766 121.069 122.820 0.025 0.000 5.650 92 A HA 0.314 4.634 4.320 -0.000 0.000 0.194 92 A C -2.224 175.362 177.584 0.004 0.000 0.895 92 A CA -0.052 52.000 52.037 0.024 0.000 0.804 92 A CB -0.423 18.595 19.000 0.030 0.000 2.103 92 A HN 0.031 nan 8.150 nan 0.000 1.022 93 P HA -0.250 nan 4.420 nan 0.000 0.225 93 P C 0.248 177.553 177.300 0.007 0.000 1.158 93 P CA 2.454 65.559 63.100 0.009 0.000 0.847 93 P CB 0.052 31.751 31.700 -0.003 0.000 0.738 94 D N -2.869 117.527 120.400 -0.006 0.000 2.449 94 D HA 0.215 4.854 4.640 -0.000 0.000 0.210 94 D C 1.805 178.082 176.300 -0.038 0.000 1.094 94 D CA 0.592 54.576 54.000 -0.027 0.000 0.846 94 D CB -0.062 40.711 40.800 -0.045 0.000 1.003 94 D HN -0.016 nan 8.370 nan 0.000 0.504 95 A N 0.951 123.756 122.820 -0.026 0.000 1.883 95 A HA -0.199 4.120 4.320 -0.000 0.000 0.217 95 A C 1.806 179.288 177.584 -0.169 0.000 1.186 95 A CA 1.764 53.744 52.037 -0.095 0.000 0.624 95 A CB -0.448 18.541 19.000 -0.018 0.000 0.822 95 A HN 0.126 nan 8.150 nan 0.000 0.444 96 D N -0.649 119.755 120.400 0.006 0.000 2.104 96 D HA -0.188 4.452 4.640 -0.000 0.000 0.194 96 D C 1.861 178.165 176.300 0.008 0.000 0.994 96 D CA 1.576 55.629 54.000 0.087 0.000 0.830 96 D CB -0.459 40.448 40.800 0.179 0.000 0.959 96 D HN 0.745 nan 8.370 nan 0.000 0.452 97 E N 0.486 120.683 120.200 -0.005 0.000 2.023 97 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 97 E C 2.412 179.002 176.600 -0.017 0.000 1.003 97 E CA 0.822 57.215 56.400 -0.011 0.000 0.809 97 E CB -0.136 29.543 29.700 -0.035 0.000 0.755 97 E HN 0.190 nan 8.360 nan 0.000 0.449 98 L N 0.504 121.689 121.223 -0.063 0.000 2.046 98 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 98 L C 2.590 179.475 176.870 0.025 0.000 1.077 98 L CA 0.912 55.729 54.840 -0.037 0.000 0.747 98 L CB -0.363 41.646 42.059 -0.084 0.000 0.896 98 L HN 0.275 nan 8.230 nan 0.000 0.432 99 L N -0.923 120.205 121.223 -0.159 0.000 2.162 99 L HA -0.085 4.255 4.340 -0.000 0.000 0.205 99 L C 2.177 178.962 176.870 -0.141 0.000 1.086 99 L CA 0.662 55.348 54.840 -0.256 0.000 0.778 99 L CB -0.603 40.986 42.059 -0.783 0.000 0.928 99 L HN 0.254 nan 8.230 nan 0.000 0.446 100 N N -0.202 118.456 118.700 -0.070 0.000 2.192 100 N HA -0.257 4.483 4.740 -0.000 0.000 0.188 100 N C 1.381 176.878 175.510 -0.021 0.000 1.013 100 N CA 1.378 54.401 53.050 -0.045 0.000 0.863 100 N CB -0.313 38.190 38.487 0.026 0.000 0.990 100 N HN 0.419 nan 8.380 nan 0.000 0.430 101 W N 1.050 122.268 121.300 -0.137 0.000 2.407 101 W HA 0.060 4.720 4.660 -0.000 0.000 0.305 101 W C 1.928 178.363 176.519 -0.140 0.000 1.196 101 W CA 0.744 58.014 57.345 -0.124 0.000 1.311 101 W CB -0.585 28.811 29.460 -0.108 0.000 1.135 101 W HN -0.011 nan 8.180 nan 0.000 0.514 102 L N 1.611 122.789 121.223 -0.076 0.000 1.971 102 L HA -0.318 4.021 4.340 -0.000 0.000 0.215 102 L C 2.805 179.449 176.870 -0.377 0.000 1.072 102 L CA 2.764 57.427 54.840 -0.295 0.000 0.758 102 L CB -0.910 41.101 42.059 -0.079 0.000 0.889 102 L HN 0.197 nan 8.230 nan 0.000 0.433 103 R N -0.412 119.909 120.500 -0.298 0.000 2.127 103 R HA -0.212 4.127 4.340 -0.000 0.000 0.238 103 R C 2.014 178.114 176.300 -0.334 0.000 1.134 103 R CA 1.340 57.247 56.100 -0.322 0.000 0.975 103 R CB -0.592 29.450 30.300 -0.430 0.000 0.865 103 R HN 0.307 nan 8.270 nan 0.000 0.447 104 R N 0.619 120.908 120.500 -0.351 0.000 2.323 104 R HA 0.061 4.401 4.340 -0.000 0.000 0.198 104 R C 0.046 176.098 176.300 -0.413 0.000 0.988 104 R CA 0.238 56.138 56.100 -0.335 0.000 1.041 104 R CB 0.208 30.345 30.300 -0.273 0.000 0.926 104 R HN 0.254 nan 8.270 nan 0.000 0.476 105 Q N 0.348 119.842 119.800 -0.510 0.000 2.260 105 Q HA 0.266 4.606 4.340 -0.000 0.000 0.242 105 Q C -2.195 173.574 176.000 -0.386 0.000 0.932 105 Q CA -2.449 53.040 55.803 -0.522 0.000 0.891 105 Q CB 0.583 28.917 28.738 -0.673 0.000 1.222 105 Q HN -0.013 nan 8.270 nan 0.000 0.453 106 P HA 0.238 nan 4.420 nan 0.000 0.277 106 P C 0.110 177.202 177.300 -0.346 0.000 1.271 106 P CA -0.292 62.609 63.100 -0.331 0.000 0.795 106 P CB 0.766 32.279 31.700 -0.312 0.000 1.101 107 L N -1.085 119.884 121.223 -0.423 0.000 2.642 107 L HA 0.324 4.664 4.340 -0.000 0.000 0.233 107 L C 0.648 177.149 176.870 -0.616 0.000 1.077 107 L CA 0.271 54.779 54.840 -0.553 0.000 0.879 107 L CB 0.275 41.850 42.059 -0.808 0.000 1.151 107 L HN 0.210 nan 8.230 nan 0.000 0.495 108 L N 0.346 121.268 121.223 -0.502 0.000 2.370 108 L HA 0.490 4.830 4.340 -0.000 0.000 0.266 108 L C -1.250 175.468 176.870 -0.253 0.000 1.002 108 L CA -0.501 54.131 54.840 -0.347 0.000 0.818 108 L CB 2.123 43.979 42.059 -0.339 0.000 1.325 108 L HN 0.018 nan 8.230 nan 0.000 0.418 109 Q N 4.989 124.688 119.800 -0.169 0.000 2.304 109 Q HA 0.550 4.890 4.340 -0.000 0.000 0.270 109 Q C -1.321 174.648 176.000 -0.051 0.000 1.035 109 Q CA -0.419 55.251 55.803 -0.222 0.000 0.781 109 Q CB 3.196 31.663 28.738 -0.451 0.000 1.261 109 Q HN 0.546 nan 8.270 nan 0.000 0.444 110 I N 1.203 121.739 120.570 -0.058 0.000 2.465 110 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 110 I C -0.407 175.788 176.117 0.129 0.000 1.014 110 I CA -0.638 60.697 61.300 0.059 0.000 1.093 110 I CB 2.126 40.113 38.000 -0.022 0.000 1.267 110 I HN 0.341 nan 8.210 nan 0.000 0.431 111 D N 5.091 125.649 120.400 0.262 0.000 2.440 111 D HA 0.143 4.783 4.640 -0.000 0.000 0.239 111 D C 0.625 177.035 176.300 0.183 0.000 1.084 111 D CA -0.255 53.873 54.000 0.212 0.000 0.843 111 D CB 1.906 42.865 40.800 0.266 0.000 1.097 111 D HN 0.482 nan 8.370 nan 0.000 0.531 112 E N 2.503 122.796 120.200 0.154 0.000 2.110 112 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 112 E C 1.171 177.826 176.600 0.092 0.000 0.988 112 E CA 1.474 57.965 56.400 0.152 0.000 0.804 112 E CB 0.309 30.077 29.700 0.113 0.000 0.745 112 E HN 0.587 nan 8.360 nan 0.000 0.458 113 E N -0.309 119.937 120.200 0.078 0.000 2.216 113 E HA -0.040 4.310 4.350 -0.000 0.000 0.192 113 E C 1.503 178.150 176.600 0.080 0.000 0.988 113 E CA 0.771 57.210 56.400 0.064 0.000 0.834 113 E CB 0.088 29.824 29.700 0.059 0.000 0.772 113 E HN 0.129 nan 8.360 nan 0.000 0.479 114 K N 0.491 120.933 120.400 0.069 0.000 2.393 114 K HA 0.085 4.405 4.320 -0.000 0.000 0.193 114 K C -0.097 176.589 176.600 0.142 0.000 1.026 114 K CA -0.020 56.327 56.287 0.099 0.000 1.064 114 K CB 0.426 32.787 32.500 -0.232 0.000 0.833 114 K HN -0.178 nan 8.250 nan 0.000 0.521 115 K N 1.341 121.797 120.400 0.094 0.000 3.451 115 K HA -0.171 4.149 4.320 -0.000 0.000 0.273 115 K C -0.843 175.886 176.600 0.216 0.000 0.944 115 K CA 0.608 56.938 56.287 0.072 0.000 0.734 115 K CB -1.446 31.025 32.500 -0.048 0.000 1.437 115 K HN 0.333 nan 8.250 nan 0.000 0.454 116 L N 0.054 121.400 121.223 0.206 0.000 2.401 116 L HA 0.579 4.919 4.340 -0.000 0.000 0.266 116 L C -0.763 176.229 176.870 0.202 0.000 0.991 116 L CA -1.027 53.840 54.840 0.045 0.000 0.818 116 L CB 2.432 44.143 42.059 -0.580 0.000 1.321 116 L HN -0.077 nan 8.230 nan 0.000 0.413 117 V N 4.953 124.987 119.914 0.199 0.000 2.623 117 V HA 0.467 4.587 4.120 -0.000 0.000 0.304 117 V C -0.568 175.688 176.094 0.270 0.000 1.054 117 V CA -0.368 62.053 62.300 0.202 0.000 0.882 117 V CB 2.145 34.015 31.823 0.077 0.000 1.002 117 V HN 0.771 nan 8.190 nan 0.000 0.424 118 M N 4.870 124.664 119.600 0.324 0.000 2.321 118 M HA 0.869 5.349 4.480 -0.000 0.000 0.315 118 M C -0.719 175.704 176.300 0.205 0.000 1.052 118 M CA -0.308 55.189 55.300 0.328 0.000 0.936 118 M CB 1.756 34.641 32.600 0.476 0.000 1.639 118 M HN 0.788 nan 8.290 nan 0.000 0.433 119 A N 1.936 124.898 122.820 0.237 0.000 2.532 119 A HA 0.434 4.754 4.320 -0.000 0.000 0.290 119 A C -0.323 177.424 177.584 0.271 0.000 1.143 119 A CA -0.526 51.629 52.037 0.195 0.000 0.728 119 A CB 0.967 20.130 19.000 0.270 0.000 1.317 119 A HN 1.036 nan 8.150 nan 0.000 0.414 120 H N 0.150 119.303 119.070 0.138 0.000 2.326 120 H HA 0.100 4.655 4.556 -0.000 0.000 0.301 120 H C 1.697 177.168 175.328 0.238 0.000 1.081 120 H CA 3.083 59.230 56.048 0.165 0.000 1.334 120 H CB 0.208 30.010 29.762 0.066 0.000 1.385 120 H HN 0.633 nan 8.280 nan 0.000 0.504 121 A N -0.853 122.010 122.820 0.072 0.000 2.169 121 A HA 0.525 4.844 4.320 -0.000 0.000 0.210 121 A C 1.275 178.523 177.584 -0.559 0.000 1.168 121 A CA 0.838 52.812 52.037 -0.104 0.000 0.813 121 A CB -0.210 18.622 19.000 -0.280 0.000 0.861 121 A HN 0.821 nan 8.150 nan 0.000 0.481 122 G N -0.933 107.610 108.800 -0.427 0.000 2.337 122 G HA2 0.066 4.026 3.960 -0.000 0.000 0.197 122 G HA3 0.066 4.026 3.960 -0.000 0.000 0.197 122 G C -0.992 173.593 174.900 -0.525 0.000 1.238 122 G CA -0.294 44.370 45.100 -0.726 0.000 1.119 122 G HN 0.415 nan 8.290 nan 0.000 0.514 123 I N 1.737 121.975 120.570 -0.554 0.000 2.439 123 I HA 0.339 4.508 4.170 -0.000 0.000 0.285 123 I C 0.764 176.709 176.117 -0.287 0.000 1.021 123 I CA -0.386 60.828 61.300 -0.144 0.000 1.091 123 I CB 0.949 39.066 38.000 0.195 0.000 1.242 123 I HN 0.584 nan 8.210 nan 0.000 0.439 124 T N 8.517 122.809 114.554 -0.437 0.000 2.905 124 T HA 0.022 4.372 4.350 -0.000 0.000 0.299 124 T C -1.410 173.236 174.700 -0.089 0.000 1.024 124 T CA -0.401 61.444 62.100 -0.424 0.000 1.151 124 T CB 0.210 68.579 68.868 -0.833 0.000 0.987 124 T HN 0.414 nan 8.240 nan 0.000 0.535 125 P HA -0.134 nan 4.420 nan 0.000 0.217 125 P C 1.433 178.795 177.300 0.103 0.000 1.148 125 P CA 1.098 64.290 63.100 0.153 0.000 0.828 125 P CB 0.092 31.887 31.700 0.158 0.000 0.783 126 Q N -2.154 117.654 119.800 0.013 0.000 2.500 126 Q HA -0.088 4.252 4.340 -0.000 0.000 0.213 126 Q C 0.053 176.141 176.000 0.148 0.000 0.974 126 Q CA 0.532 56.373 55.803 0.064 0.000 0.918 126 Q CB -0.141 28.627 28.738 0.051 0.000 0.980 126 Q HN 0.416 nan 8.270 nan 0.000 0.505 127 W N 0.471 121.761 121.300 -0.017 0.000 3.033 127 W HA 0.442 5.102 4.660 -0.000 0.000 0.336 127 W C -1.203 175.278 176.519 -0.064 0.000 1.173 127 W CA -2.516 54.757 57.345 -0.120 0.000 1.185 127 W CB -0.008 29.193 29.460 -0.431 0.000 1.425 127 W HN -0.110 nan 8.180 nan 0.000 0.536 128 D N 1.004 121.519 120.400 0.191 0.000 2.387 128 D HA 0.248 4.888 4.640 -0.000 0.000 0.251 128 D C 1.041 177.299 176.300 -0.071 0.000 1.141 128 D CA -0.665 53.388 54.000 0.088 0.000 0.987 128 D CB 0.884 41.735 40.800 0.085 0.000 1.116 128 D HN 0.295 nan 8.370 nan 0.000 0.491 129 L N -0.096 121.087 121.223 -0.068 0.000 2.012 129 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 129 L C 2.181 178.929 176.870 -0.202 0.000 1.073 129 L CA 1.998 56.733 54.840 -0.176 0.000 0.748 129 L CB -1.110 40.833 42.059 -0.194 0.000 0.891 129 L HN 0.602 nan 8.230 nan 0.000 0.431 130 Q N -0.719 119.009 119.800 -0.119 0.000 2.062 130 Q HA -0.217 4.123 4.340 -0.000 0.000 0.209 130 Q C 2.121 178.009 176.000 -0.187 0.000 0.996 130 Q CA 2.993 58.732 55.803 -0.106 0.000 0.859 130 Q CB -0.871 27.847 28.738 -0.033 0.000 0.920 130 Q HN 0.599 nan 8.270 nan 0.000 0.415 131 T N 0.330 114.740 114.554 -0.240 0.000 2.737 131 T HA -0.073 4.277 4.350 -0.000 0.000 0.265 131 T C 1.755 175.967 174.700 -0.813 0.000 1.038 131 T CA 1.521 63.380 62.100 -0.402 0.000 1.144 131 T CB -0.725 67.936 68.868 -0.344 0.000 0.866 131 T HN 0.467 nan 8.240 nan 0.000 0.434 132 A N 1.519 123.705 122.820 -1.056 0.000 1.948 132 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 132 A C 2.263 179.548 177.584 -0.497 0.000 1.177 132 A CA 1.931 53.261 52.037 -1.177 0.000 0.636 132 A CB -0.533 17.999 19.000 -0.780 0.000 0.815 132 A HN 0.443 nan 8.150 nan 0.000 0.449 133 K N -0.596 119.590 120.400 -0.357 0.000 2.057 133 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 133 K C 1.981 178.464 176.600 -0.196 0.000 1.050 133 K CA 1.582 57.733 56.287 -0.227 0.000 0.935 133 K CB -0.105 32.289 32.500 -0.177 0.000 0.715 133 K HN 0.649 nan 8.250 nan 0.000 0.439 134 E N -0.405 119.671 120.200 -0.206 0.000 2.152 134 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 134 E C 2.044 178.577 176.600 -0.112 0.000 0.983 134 E CA 0.975 57.298 56.400 -0.129 0.000 0.818 134 E CB 0.041 29.691 29.700 -0.084 0.000 0.758 134 E HN 0.339 nan 8.360 nan 0.000 0.467 135 C N 0.743 119.920 119.300 -0.205 0.000 2.457 135 C HA 0.008 4.468 4.460 -0.000 0.000 0.278 135 C C 2.861 177.891 174.990 0.066 0.000 1.309 135 C CA 0.657 59.622 59.018 -0.087 0.000 1.735 135 C CB -0.824 26.706 27.740 -0.350 0.000 1.992 135 C HN 0.510 nan 8.230 nan 0.000 0.493 136 A N 0.976 123.796 122.820 0.000 0.000 1.858 136 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 136 A C 2.278 179.755 177.584 -0.178 0.000 1.190 136 A CA 1.334 53.252 52.037 -0.199 0.000 0.617 136 A CB -0.508 18.256 19.000 -0.392 0.000 0.827 136 A HN 0.520 nan 8.150 nan 0.000 0.443 137 R N 0.084 120.496 120.500 -0.146 0.000 2.103 137 R HA -0.168 4.172 4.340 -0.000 0.000 0.242 137 R C 1.649 177.893 176.300 -0.093 0.000 1.142 137 R CA 1.827 57.854 56.100 -0.123 0.000 0.960 137 R CB -0.955 29.286 30.300 -0.098 0.000 0.858 137 R HN 0.559 nan 8.270 nan 0.000 0.439 138 D N 0.003 120.373 120.400 -0.050 0.000 2.084 138 D HA -0.106 4.534 4.640 -0.000 0.000 0.194 138 D C 2.090 178.362 176.300 -0.045 0.000 0.990 138 D CA 1.063 55.055 54.000 -0.013 0.000 0.826 138 D CB -0.304 40.527 40.800 0.052 0.000 0.971 138 D HN -0.029 nan 8.370 nan 0.000 0.453 139 V N 0.910 120.791 119.914 -0.054 0.000 2.343 139 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 139 V C 2.231 178.138 176.094 -0.312 0.000 1.051 139 V CA 1.639 63.830 62.300 -0.181 0.000 1.036 139 V CB -0.555 31.212 31.823 -0.094 0.000 0.654 139 V HN 0.185 nan 8.190 nan 0.000 0.451 140 E N 0.372 120.425 120.200 -0.244 0.000 2.085 140 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 140 E C 2.337 178.813 176.600 -0.207 0.000 0.994 140 E CA 1.439 57.688 56.400 -0.252 0.000 0.801 140 E CB -0.390 29.170 29.700 -0.234 0.000 0.743 140 E HN 0.614 nan 8.360 nan 0.000 0.453 141 A N 0.662 123.391 122.820 -0.152 0.000 1.908 141 A HA -0.184 4.135 4.320 -0.000 0.000 0.218 141 A C 2.487 180.016 177.584 -0.093 0.000 1.181 141 A CA 1.535 53.510 52.037 -0.103 0.000 0.627 141 A CB -0.701 18.262 19.000 -0.063 0.000 0.818 141 A HN 0.140 nan 8.150 nan 0.000 0.445 142 V N 0.111 119.952 119.914 -0.122 0.000 2.307 142 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 142 V C 2.536 178.560 176.094 -0.116 0.000 1.045 142 V CA 1.877 64.123 62.300 -0.091 0.000 1.024 142 V CB -0.951 30.808 31.823 -0.107 0.000 0.651 142 V HN 0.559 nan 8.190 nan 0.000 0.449 143 L N 0.120 121.169 121.223 -0.290 0.000 2.079 143 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 143 L C 2.339 179.113 176.870 -0.159 0.000 1.081 143 L CA 1.576 56.272 54.840 -0.239 0.000 0.752 143 L CB -0.545 41.307 42.059 -0.345 0.000 0.896 143 L HN 0.287 nan 8.230 nan 0.000 0.433 144 S N -0.778 114.835 115.700 -0.146 0.000 2.603 144 S HA 0.006 4.475 4.470 -0.000 0.000 0.220 144 S C 0.855 175.435 174.600 -0.033 0.000 0.967 144 S CA 0.216 58.346 58.200 -0.117 0.000 0.920 144 S CB -0.175 62.953 63.200 -0.121 0.000 0.773 144 S HN 0.542 nan 8.310 nan 0.000 0.529 145 S N 0.507 116.229 115.700 0.036 0.000 2.690 145 S HA 0.371 4.841 4.470 -0.000 0.000 0.291 145 S C 0.310 175.025 174.600 0.190 0.000 1.138 145 S CA -0.734 57.517 58.200 0.086 0.000 1.013 145 S CB 0.937 64.180 63.200 0.071 0.000 1.053 145 S HN -0.041 nan 8.310 nan 0.000 0.539 146 D N 1.200 121.682 120.400 0.137 0.000 2.221 146 D HA -0.016 4.624 4.640 -0.000 0.000 0.204 146 D C 0.846 177.213 176.300 0.113 0.000 0.982 146 D CA 1.199 55.285 54.000 0.143 0.000 0.857 146 D CB -0.232 40.609 40.800 0.068 0.000 0.934 146 D HN 0.533 nan 8.370 nan 0.000 0.475 147 S N 0.038 115.800 115.700 0.104 0.000 2.573 147 S HA 0.041 4.511 4.470 -0.000 0.000 0.244 147 S C 1.211 175.895 174.600 0.140 0.000 0.984 147 S CA -0.626 57.615 58.200 0.067 0.000 1.001 147 S CB -0.358 62.872 63.200 0.050 0.000 0.788 147 S HN 0.396 nan 8.310 nan 0.000 0.456 148 Y N 1.670 122.041 120.300 0.118 0.000 2.207 148 Y HA 0.004 4.554 4.550 -0.000 0.000 0.287 148 Y C -1.359 174.658 175.900 0.195 0.000 1.156 148 Y CA 1.007 59.190 58.100 0.139 0.000 1.182 148 Y CB -2.305 36.198 38.460 0.071 0.000 0.979 148 Y HN 0.195 nan 8.280 nan 0.000 0.521 149 P HA -0.172 nan 4.420 nan 0.000 0.218 149 P C 1.484 178.774 177.300 -0.017 0.000 1.149 149 P CA 1.531 64.452 63.100 -0.300 0.000 0.817 149 P CB -0.322 31.138 31.700 -0.399 0.000 0.785 150 F N -0.565 119.338 119.950 -0.078 0.000 2.186 150 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 150 F C 2.083 177.899 175.800 0.027 0.000 1.090 150 F CA 1.045 59.033 58.000 -0.020 0.000 1.307 150 F CB -0.787 38.208 39.000 -0.008 0.000 1.019 150 F HN -0.182 nan 8.300 nan 0.000 0.489 151 F N 0.795 120.743 119.950 -0.003 0.000 2.046 151 F HA -0.238 4.289 4.527 -0.000 0.000 0.297 151 F C 1.947 177.643 175.800 -0.173 0.000 1.123 151 F CA 2.055 60.007 58.000 -0.081 0.000 1.199 151 F CB -0.878 38.140 39.000 0.029 0.000 0.972 151 F HN -0.046 nan 8.300 nan 0.000 0.474 152 L N 0.329 121.486 121.223 -0.110 0.000 2.051 152 L HA -0.291 4.048 4.340 -0.000 0.000 0.214 152 L C 2.294 178.802 176.870 -0.604 0.000 1.076 152 L CA 1.857 56.495 54.840 -0.338 0.000 0.758 152 L CB -0.917 41.139 42.059 -0.005 0.000 0.890 152 L HN 0.254 nan 8.230 nan 0.000 0.433 153 D N -0.349 119.828 120.400 -0.372 0.000 2.117 153 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 153 D C 2.125 178.221 176.300 -0.340 0.000 0.982 153 D CA 1.352 55.200 54.000 -0.252 0.000 0.828 153 D CB 0.142 40.828 40.800 -0.190 0.000 0.967 153 D HN 0.278 nan 8.370 nan 0.000 0.464 154 A N 0.956 123.451 122.820 -0.541 0.000 1.968 154 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 154 A C 2.215 179.534 177.584 -0.443 0.000 1.169 154 A CA 1.502 53.254 52.037 -0.475 0.000 0.638 154 A CB -0.761 17.924 19.000 -0.524 0.000 0.812 154 A HN 0.405 nan 8.150 nan 0.000 0.446 155 M N -1.133 118.005 119.600 -0.771 0.000 2.435 155 M HA -0.176 4.304 4.480 -0.000 0.000 0.262 155 M C 1.374 177.460 176.300 -0.356 0.000 1.065 155 M CA 1.672 56.529 55.300 -0.739 0.000 1.076 155 M CB -0.701 31.137 32.600 -1.271 0.000 1.403 155 M HN 0.560 nan 8.290 nan 0.000 0.454 156 Y N 1.006 121.170 120.300 -0.227 0.000 2.421 156 Y HA 0.029 4.579 4.550 -0.000 0.000 0.292 156 Y C 1.945 177.797 175.900 -0.079 0.000 1.136 156 Y CA -0.094 57.930 58.100 -0.127 0.000 1.255 156 Y CB -0.384 38.014 38.460 -0.103 0.000 0.991 156 Y HN 0.380 nan 8.280 nan 0.000 0.552 157 G N -0.104 108.742 108.800 0.077 0.000 2.647 157 G HA2 -0.036 3.923 3.960 -0.000 0.000 0.271 157 G HA3 -0.036 3.923 3.960 -0.000 0.000 0.271 157 G C -0.188 174.739 174.900 0.044 0.000 1.300 157 G CA 0.198 45.331 45.100 0.056 0.000 0.997 157 G HN 0.189 nan 8.290 nan 0.000 0.533 158 D N -1.422 119.007 120.400 0.048 0.000 2.502 158 D HA 0.094 4.733 4.640 -0.000 0.000 0.232 158 D C 1.457 177.794 176.300 0.062 0.000 1.137 158 D CA -0.162 53.856 54.000 0.031 0.000 0.827 158 D CB 0.520 41.350 40.800 0.049 0.000 1.141 158 D HN 0.164 nan 8.370 nan 0.000 0.517 159 M N 0.967 120.613 119.600 0.077 0.000 2.405 159 M HA 0.308 4.787 4.480 -0.000 0.000 0.292 159 M C -2.387 173.958 176.300 0.076 0.000 1.111 159 M CA -1.436 53.914 55.300 0.083 0.000 0.979 159 M CB -0.001 32.645 32.600 0.076 0.000 1.426 159 M HN -0.278 nan 8.290 nan 0.000 0.509 160 P HA 0.478 nan 4.420 nan 0.000 0.297 160 P C -0.163 177.268 177.300 0.218 0.000 1.331 160 P CA -0.084 63.083 63.100 0.112 0.000 0.803 160 P CB 0.906 32.674 31.700 0.114 0.000 0.929 161 N N 0.937 119.727 118.700 0.150 0.000 2.368 161 N HA 0.060 4.800 4.740 -0.000 0.000 0.178 161 N C -0.161 175.482 175.510 0.222 0.000 1.076 161 N CA 0.428 53.603 53.050 0.209 0.000 0.889 161 N CB 0.227 38.781 38.487 0.112 0.000 1.040 161 N HN 0.418 nan 8.380 nan 0.000 0.463 162 N N 0.151 118.841 118.700 -0.017 0.000 2.372 162 N HA 0.055 4.795 4.740 -0.000 0.000 0.291 162 N C -0.858 174.309 175.510 -0.571 0.000 1.024 162 N CA -0.515 52.436 53.050 -0.165 0.000 0.873 162 N CB 1.823 40.235 38.487 -0.124 0.000 1.206 162 N HN 0.184 nan 8.380 nan 0.000 0.486 163 W N 2.465 123.175 121.300 -0.984 0.000 2.181 163 W HA 0.067 4.727 4.660 -0.000 0.000 0.335 163 W C -0.210 176.082 176.519 -0.379 0.000 1.310 163 W CA 0.444 57.238 57.345 -0.919 0.000 1.226 163 W CB 0.855 29.973 29.460 -0.570 0.000 1.155 163 W HN 0.389 nan 8.180 nan 0.000 0.565 164 S N 7.295 122.197 115.700 -1.331 0.000 2.787 164 S HA 0.171 4.641 4.470 -0.000 0.000 0.140 164 S C -1.469 172.610 174.600 -0.869 0.000 1.240 164 S CA -0.854 56.847 58.200 -0.832 0.000 1.163 164 S CB 0.283 63.197 63.200 -0.478 0.000 1.652 164 S HN 0.319 nan 8.310 nan 0.000 0.443 165 P HA -0.272 nan 4.420 nan 0.000 0.228 165 P C 1.239 178.300 177.300 -0.398 0.000 1.155 165 P CA 1.721 64.452 63.100 -0.615 0.000 0.873 165 P CB 0.015 31.618 31.700 -0.162 0.000 0.769 166 E N -1.049 118.953 120.200 -0.330 0.000 2.160 166 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 166 E C 1.030 177.500 176.600 -0.216 0.000 0.991 166 E CA 0.356 56.628 56.400 -0.214 0.000 0.810 166 E CB -0.935 28.660 29.700 -0.176 0.000 0.742 166 E HN 0.248 nan 8.360 nan 0.000 0.466 167 L N 2.425 123.450 121.223 -0.329 0.000 2.615 167 L HA -0.130 4.210 4.340 -0.000 0.000 0.284 167 L C 0.877 177.679 176.870 -0.113 0.000 1.237 167 L CA 1.193 55.888 54.840 -0.243 0.000 0.905 167 L CB -0.035 41.807 42.059 -0.361 0.000 1.149 167 L HN 0.132 nan 8.230 nan 0.000 0.499 168 R N 2.546 123.023 120.500 -0.039 0.000 2.810 168 R HA 0.820 5.160 4.340 -0.000 0.000 0.266 168 R C 0.276 176.605 176.300 0.049 0.000 1.061 168 R CA -0.579 55.536 56.100 0.024 0.000 0.943 168 R CB 0.316 30.628 30.300 0.019 0.000 1.237 168 R HN 0.754 nan 8.270 nan 0.000 0.459 169 G N 0.383 109.228 108.800 0.075 0.000 2.564 169 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.273 169 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.273 169 G C 0.699 175.654 174.900 0.092 0.000 1.242 169 G CA 0.307 45.457 45.100 0.084 0.000 0.951 169 G HN 0.517 nan 8.290 nan 0.000 0.564 170 L N 1.247 122.511 121.223 0.069 0.000 2.081 170 L HA -0.037 4.303 4.340 -0.000 0.000 0.212 170 L C 3.311 180.218 176.870 0.061 0.000 1.080 170 L CA 2.134 57.001 54.840 0.045 0.000 0.754 170 L CB -1.084 40.981 42.059 0.011 0.000 0.893 170 L HN 0.818 nan 8.230 nan 0.000 0.433 171 G N -0.323 108.515 108.800 0.064 0.000 2.459 171 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 171 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 171 G C 1.747 176.733 174.900 0.143 0.000 1.183 171 G CA 0.793 45.940 45.100 0.079 0.000 0.776 171 G HN 0.249 nan 8.290 nan 0.000 0.552 172 R N 0.153 120.741 120.500 0.147 0.000 2.083 172 R HA -0.093 4.247 4.340 -0.000 0.000 0.237 172 R C 2.668 179.174 176.300 0.344 0.000 1.137 172 R CA 1.840 58.087 56.100 0.245 0.000 0.951 172 R CB -0.361 30.063 30.300 0.206 0.000 0.851 172 R HN 0.457 nan 8.270 nan 0.000 0.434 173 L N -0.566 120.816 121.223 0.265 0.000 2.109 173 L HA 0.042 4.382 4.340 -0.000 0.000 0.207 173 L C 2.170 179.187 176.870 0.245 0.000 1.086 173 L CA 1.401 56.418 54.840 0.294 0.000 0.760 173 L CB -0.710 41.537 42.059 0.313 0.000 0.910 173 L HN -0.056 nan 8.230 nan 0.000 0.437 174 R N -0.768 119.827 120.500 0.158 0.000 2.096 174 R HA -0.196 4.144 4.340 -0.000 0.000 0.240 174 R C 2.238 178.615 176.300 0.129 0.000 1.139 174 R CA 2.226 58.382 56.100 0.092 0.000 0.952 174 R CB -0.755 29.587 30.300 0.069 0.000 0.854 174 R HN 0.484 nan 8.270 nan 0.000 0.436 175 F N 1.996 121.997 119.950 0.085 0.000 2.095 175 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 175 F C 2.040 177.868 175.800 0.047 0.000 1.104 175 F CA 1.742 59.781 58.000 0.064 0.000 1.232 175 F CB -0.222 38.857 39.000 0.132 0.000 0.987 175 F HN -0.027 nan 8.300 nan 0.000 0.475 176 I N -2.256 118.450 120.570 0.227 0.000 2.315 176 I HA -0.190 3.980 4.170 -0.000 0.000 0.248 176 I C 2.020 178.181 176.117 0.074 0.000 1.117 176 I CA 1.730 63.133 61.300 0.171 0.000 1.404 176 I CB -1.858 36.407 38.000 0.443 0.000 1.071 176 I HN 0.070 nan 8.210 nan 0.000 0.419 177 T N 1.961 116.605 114.554 0.151 0.000 2.759 177 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 177 T C 1.759 176.448 174.700 -0.018 0.000 1.042 177 T CA 1.903 64.092 62.100 0.148 0.000 1.140 177 T CB -0.413 68.550 68.868 0.159 0.000 0.864 177 T HN 0.396 nan 8.240 nan 0.000 0.455 178 N N 1.313 119.918 118.700 -0.157 0.000 2.142 178 N HA 0.052 4.792 4.740 -0.000 0.000 0.186 178 N C 2.126 177.400 175.510 -0.393 0.000 1.023 178 N CA 1.231 54.129 53.050 -0.255 0.000 0.852 178 N CB -0.601 37.722 38.487 -0.273 0.000 0.998 178 N HN 0.428 nan 8.380 nan 0.000 0.424 179 A N 0.355 122.788 122.820 -0.644 0.000 1.877 179 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 179 A C 1.932 179.222 177.584 -0.490 0.000 1.186 179 A CA 1.035 52.605 52.037 -0.778 0.000 0.620 179 A CB -0.742 17.502 19.000 -1.260 0.000 0.822 179 A HN 0.146 nan 8.150 nan 0.000 0.443 180 F N 0.374 120.220 119.950 -0.173 0.000 2.128 180 F HA -0.049 4.478 4.527 -0.000 0.000 0.295 180 F C 2.875 178.601 175.800 -0.123 0.000 1.100 180 F CA 1.809 59.749 58.000 -0.101 0.000 1.260 180 F CB -0.700 38.282 39.000 -0.030 0.000 1.009 180 F HN 0.372 nan 8.300 nan 0.000 0.476 181 T N -1.603 112.977 114.554 0.043 0.000 2.990 181 T HA 0.156 4.506 4.350 -0.000 0.000 0.250 181 T C 0.589 175.143 174.700 -0.244 0.000 1.041 181 T CA -0.344 61.730 62.100 -0.044 0.000 1.010 181 T CB -0.061 68.768 68.868 -0.065 0.000 1.003 181 T HN 0.278 nan 8.240 nan 0.000 0.499 182 R N 0.938 121.287 120.500 -0.251 0.000 2.818 182 R HA 0.590 4.930 4.340 -0.000 0.000 0.258 182 R C -1.045 175.157 176.300 -0.164 0.000 1.797 182 R CA -0.530 55.445 56.100 -0.208 0.000 1.532 182 R CB 0.239 30.521 30.300 -0.031 0.000 1.413 182 R HN 0.372 nan 8.270 nan 0.000 0.622 183 M N 2.184 121.679 119.600 -0.176 0.000 2.393 183 M HA 0.486 4.966 4.480 -0.000 0.000 0.299 183 M C -0.794 175.427 176.300 -0.131 0.000 1.103 183 M CA -0.437 54.740 55.300 -0.204 0.000 0.910 183 M CB 2.350 34.725 32.600 -0.375 0.000 1.659 183 M HN 0.544 nan 8.290 nan 0.000 0.445 184 R N 2.515 122.848 120.500 -0.278 0.000 4.142 184 R HA 0.398 4.738 4.340 -0.000 0.000 0.135 184 R C -0.663 175.239 176.300 -0.664 0.000 0.823 184 R CA -0.004 55.631 56.100 -0.774 0.000 0.963 184 R CB 0.661 30.101 30.300 -1.432 0.000 1.474 184 R HN 0.584 nan 8.270 nan 0.000 0.460 185 F N 0.621 120.369 119.950 -0.337 0.000 2.399 185 F HA 0.369 4.896 4.527 -0.000 0.000 0.334 185 F C 0.047 175.769 175.800 -0.130 0.000 1.097 185 F CA -0.706 57.181 58.000 -0.188 0.000 1.076 185 F CB 1.445 40.308 39.000 -0.228 0.000 1.162 185 F HN 0.075 nan 8.300 nan 0.000 0.495 186 C N 2.998 122.367 119.300 0.115 0.000 2.493 186 C HA 0.550 5.010 4.460 -0.000 0.000 0.326 186 C C 0.000 175.000 174.990 0.016 0.000 1.200 186 C CA -1.133 57.939 59.018 0.090 0.000 1.739 186 C CB 0.843 28.659 27.740 0.126 0.000 2.300 186 C HN 0.606 nan 8.230 nan 0.000 0.500 187 F N 2.920 122.918 119.950 0.080 0.000 2.480 187 F HA 0.213 4.740 4.527 -0.000 0.000 0.319 187 F C -0.661 175.171 175.800 0.053 0.000 1.230 187 F CA -0.931 57.104 58.000 0.059 0.000 1.285 187 F CB 0.104 39.132 39.000 0.045 0.000 1.208 187 F HN 0.474 nan 8.300 nan 0.000 0.579 188 P HA -0.191 nan 4.420 nan 0.000 0.216 188 P C -0.037 177.339 177.300 0.126 0.000 1.150 188 P CA 1.392 64.574 63.100 0.137 0.000 0.843 188 P CB -0.396 31.374 31.700 0.116 0.000 0.787 189 N N -0.027 118.760 118.700 0.145 0.000 2.379 189 N HA 0.032 4.772 4.740 -0.000 0.000 0.260 189 N C 1.036 176.628 175.510 0.138 0.000 1.254 189 N CA 0.136 53.254 53.050 0.113 0.000 0.958 189 N CB 0.114 38.647 38.487 0.077 0.000 1.208 189 N HN -0.162 nan 8.380 nan 0.000 0.532 190 G N -0.224 108.644 108.800 0.112 0.000 3.262 190 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.222 190 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.222 190 G C 0.629 175.611 174.900 0.136 0.000 1.269 190 G CA -0.075 45.095 45.100 0.116 0.000 1.032 190 G HN 0.722 nan 8.290 nan 0.000 0.502 191 Q N -0.516 119.399 119.800 0.192 0.000 2.631 191 Q HA 0.495 4.835 4.340 -0.000 0.000 0.210 191 Q C -0.072 176.083 176.000 0.259 0.000 1.094 191 Q CA 0.114 56.057 55.803 0.234 0.000 1.055 191 Q CB 0.447 29.360 28.738 0.291 0.000 1.261 191 Q HN 0.217 nan 8.270 nan 0.000 0.615 192 L N 1.445 122.828 121.223 0.267 0.000 2.356 192 L HA 0.387 4.727 4.340 -0.000 0.000 0.277 192 L C -1.219 175.787 176.870 0.227 0.000 0.996 192 L CA -0.753 54.184 54.840 0.161 0.000 0.822 192 L CB 1.959 44.032 42.059 0.025 0.000 1.256 192 L HN 0.710 nan 8.230 nan 0.000 0.413 193 D N 2.778 123.255 120.400 0.128 0.000 2.232 193 D HA 0.317 4.957 4.640 -0.000 0.000 0.242 193 D C 0.211 176.472 176.300 -0.065 0.000 1.093 193 D CA -0.397 53.658 54.000 0.091 0.000 0.845 193 D CB 1.445 42.216 40.800 -0.049 0.000 1.124 193 D HN 0.350 nan 8.370 nan 0.000 0.467 194 M N 3.587 123.018 119.600 -0.282 0.000 2.560 194 M HA 0.270 4.750 4.480 -0.000 0.000 0.297 194 M C -1.029 174.811 176.300 -0.767 0.000 1.201 194 M CA 0.119 55.078 55.300 -0.569 0.000 0.973 194 M CB 0.153 32.328 32.600 -0.709 0.000 1.401 194 M HN 0.582 nan 8.290 nan 0.000 0.497 195 Y N -2.867 117.439 120.300 0.010 0.000 2.572 195 Y HA 0.372 4.922 4.550 -0.000 0.000 0.274 195 Y C 0.959 176.843 175.900 -0.026 0.000 1.135 195 Y CA -0.522 57.574 58.100 -0.007 0.000 1.230 195 Y CB 0.136 38.591 38.460 -0.009 0.000 1.293 195 Y HN 0.107 nan 8.280 nan 0.000 0.501 196 S N 1.274 117.019 115.700 0.074 0.000 2.480 196 S HA 0.594 5.064 4.470 -0.000 0.000 0.286 196 S C -0.654 174.027 174.600 0.134 0.000 1.180 196 S CA -0.827 57.377 58.200 0.008 0.000 1.075 196 S CB 1.563 64.617 63.200 -0.243 0.000 0.996 196 S HN 0.195 nan 8.310 nan 0.000 0.487 197 K N 2.092 122.566 120.400 0.122 0.000 2.687 197 K HA 0.454 4.774 4.320 -0.000 0.000 0.197 197 K C -1.071 175.663 176.600 0.224 0.000 1.049 197 K CA -0.143 56.204 56.287 0.100 0.000 1.030 197 K CB 1.110 33.607 32.500 -0.006 0.000 1.261 197 K HN 0.715 nan 8.250 nan 0.000 0.565 198 E N 0.208 120.704 120.200 0.494 0.000 2.413 198 E HA 0.209 4.559 4.350 -0.000 0.000 0.277 198 E C -1.008 176.000 176.600 0.680 0.000 0.958 198 E CA -1.030 55.638 56.400 0.446 0.000 0.779 198 E CB 1.793 31.655 29.700 0.270 0.000 1.278 198 E HN 0.402 nan 8.360 nan 0.000 0.456 199 S N 1.313 117.252 115.700 0.399 0.000 2.546 199 S HA 0.008 4.478 4.470 -0.000 0.000 0.290 199 S C -1.851 172.975 174.600 0.376 0.000 1.290 199 S CA -0.864 57.506 58.200 0.283 0.000 1.069 199 S CB 0.241 63.519 63.200 0.129 0.000 0.846 199 S HN 0.334 nan 8.310 nan 0.000 0.495 200 P HA -0.245 nan 4.420 nan 0.000 0.226 200 P C 1.069 178.535 177.300 0.276 0.000 1.154 200 P CA 1.940 65.272 63.100 0.386 0.000 0.901 200 P CB -0.078 31.697 31.700 0.125 0.000 0.788 201 E N -0.806 119.489 120.200 0.158 0.000 2.370 201 E HA 0.034 4.384 4.350 -0.000 0.000 0.194 201 E C 0.787 177.431 176.600 0.072 0.000 1.057 201 E CA 0.214 56.670 56.400 0.092 0.000 1.011 201 E CB -0.420 29.312 29.700 0.055 0.000 1.132 201 E HN 0.315 nan 8.360 nan 0.000 0.450 202 E N -0.020 120.238 120.200 0.097 0.000 2.508 202 E HA 0.286 4.636 4.350 -0.000 0.000 0.217 202 E C 0.149 176.744 176.600 -0.008 0.000 0.896 202 E CA 0.106 56.536 56.400 0.049 0.000 1.118 202 E CB 0.873 30.615 29.700 0.069 0.000 1.133 202 E HN 0.323 nan 8.360 nan 0.000 0.526 203 A N 3.727 126.532 122.820 -0.024 0.000 2.587 203 A HA 0.077 4.396 4.320 -0.000 0.000 0.235 203 A C -1.951 175.507 177.584 -0.211 0.000 1.044 203 A CA -0.738 51.127 52.037 -0.286 0.000 0.754 203 A CB -0.378 18.323 19.000 -0.499 0.000 0.968 203 A HN -0.007 nan 8.150 nan 0.000 0.509 204 P HA 0.161 nan 4.420 nan 0.000 0.272 204 P C 1.152 178.362 177.300 -0.151 0.000 1.254 204 P CA 0.425 63.429 63.100 -0.161 0.000 0.795 204 P CB 0.388 31.996 31.700 -0.155 0.000 1.022 205 A N 2.096 124.864 122.820 -0.087 0.000 1.877 205 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 205 A C -0.245 177.309 177.584 -0.050 0.000 1.301 205 A CA 2.779 54.786 52.037 -0.050 0.000 0.699 205 A CB -2.831 16.159 19.000 -0.017 0.000 0.844 205 A HN 0.648 nan 8.150 nan 0.000 0.464 206 P HA 0.186 nan 4.420 nan 0.000 0.249 206 P C -0.223 177.028 177.300 -0.081 0.000 1.229 206 P CA 0.252 63.348 63.100 -0.008 0.000 0.788 206 P CB -0.178 31.587 31.700 0.109 0.000 1.072 207 L N 0.436 121.541 121.223 -0.196 0.000 2.385 207 L HA 0.385 4.725 4.340 -0.000 0.000 0.281 207 L C 0.964 177.849 176.870 0.025 0.000 1.106 207 L CA -0.355 54.355 54.840 -0.218 0.000 0.856 207 L CB -0.059 41.722 42.059 -0.462 0.000 1.186 207 L HN -0.115 nan 8.230 nan 0.000 0.453 208 K N 4.951 125.402 120.400 0.085 0.000 2.118 208 K HA 0.681 5.001 4.320 -0.000 0.000 0.254 208 K C -2.740 173.942 176.600 0.135 0.000 0.961 208 K CA -1.904 54.449 56.287 0.111 0.000 0.876 208 K CB 0.458 32.971 32.500 0.021 0.000 1.077 208 K HN 0.261 nan 8.250 nan 0.000 0.440 209 P HA 0.046 nan 4.420 nan 0.000 0.269 209 P C 0.383 177.398 177.300 -0.477 0.000 1.209 209 P CA -0.250 62.646 63.100 -0.339 0.000 0.776 209 P CB 0.409 31.520 31.700 -0.983 0.000 0.876 210 W N 5.881 126.962 121.300 -0.366 0.000 2.338 210 W HA -0.253 4.407 4.660 -0.000 0.000 0.304 210 W C 1.442 177.848 176.519 -0.188 0.000 1.212 210 W CA 1.213 58.426 57.345 -0.220 0.000 1.264 210 W CB -1.784 27.586 29.460 -0.150 0.000 1.142 210 W HN 0.347 nan 8.180 nan 0.000 0.512 211 F N 0.326 119.433 119.950 -1.406 0.000 2.451 211 F HA 0.290 4.817 4.527 -0.000 0.000 0.299 211 F C 1.954 177.487 175.800 -0.446 0.000 1.101 211 F CA 0.625 57.916 58.000 -1.181 0.000 1.436 211 F CB -1.639 36.579 39.000 -1.302 0.000 1.074 211 F HN 0.011 nan 8.300 nan 0.000 0.553 212 A N 0.752 123.311 122.820 -0.435 0.000 2.238 212 A HA 0.243 4.562 4.320 -0.000 0.000 0.208 212 A C 0.803 178.345 177.584 -0.071 0.000 1.177 212 A CA 0.133 52.079 52.037 -0.152 0.000 0.804 212 A CB -0.653 18.231 19.000 -0.193 0.000 0.823 212 A HN 0.265 nan 8.150 nan 0.000 0.482 213 I N 1.270 121.802 120.570 -0.063 0.000 2.337 213 I HA 0.277 4.447 4.170 -0.000 0.000 0.285 213 I C -2.731 173.424 176.117 0.063 0.000 1.041 213 I CA -3.039 58.275 61.300 0.023 0.000 1.199 213 I CB 0.325 38.361 38.000 0.061 0.000 1.370 213 I HN -0.077 nan 8.210 nan 0.000 0.470 214 P HA 0.131 nan 4.420 nan 0.000 0.260 214 P C 0.328 177.696 177.300 0.113 0.000 1.172 214 P CA 0.341 63.491 63.100 0.083 0.000 0.760 214 P CB 0.612 32.353 31.700 0.068 0.000 0.773 215 G N 3.325 112.211 108.800 0.143 0.000 2.658 215 G HA2 0.487 4.447 3.960 -0.000 0.000 0.292 215 G HA3 0.487 4.447 3.960 -0.000 0.000 0.292 215 G C -2.316 172.684 174.900 0.167 0.000 1.320 215 G CA -1.402 43.798 45.100 0.167 0.000 0.933 215 G HN 0.107 nan 8.290 nan 0.000 0.476 216 P HA -0.028 nan 4.420 nan 0.000 0.218 216 P C 1.844 179.260 177.300 0.194 0.000 1.149 216 P CA 0.476 63.672 63.100 0.161 0.000 0.817 216 P CB 0.232 32.022 31.700 0.150 0.000 0.785 217 V N -0.058 119.983 119.914 0.212 0.000 2.591 217 V HA -0.063 4.057 4.120 -0.000 0.000 0.249 217 V C 2.326 178.604 176.094 0.307 0.000 1.053 217 V CA 1.694 64.142 62.300 0.245 0.000 1.068 217 V CB -1.772 30.147 31.823 0.159 0.000 0.689 217 V HN 0.069 nan 8.190 nan 0.000 0.462 218 A N 1.025 123.999 122.820 0.256 0.000 2.239 218 A HA -0.097 4.223 4.320 -0.000 0.000 0.209 218 A C 1.774 179.467 177.584 0.182 0.000 1.171 218 A CA 1.138 53.313 52.037 0.231 0.000 0.768 218 A CB -0.406 18.716 19.000 0.203 0.000 0.790 218 A HN 0.796 nan 8.150 nan 0.000 0.478 219 E N -1.390 118.917 120.200 0.178 0.000 2.548 219 E HA 0.191 4.541 4.350 -0.000 0.000 0.206 219 E C 0.090 176.756 176.600 0.111 0.000 1.005 219 E CA -0.105 56.371 56.400 0.126 0.000 0.951 219 E CB 0.291 30.055 29.700 0.106 0.000 1.035 219 E HN 0.380 nan 8.360 nan 0.000 0.470 220 E N -0.250 120.041 120.200 0.152 0.000 2.617 220 E HA 0.158 4.508 4.350 -0.000 0.000 0.208 220 E C -0.797 175.712 176.600 -0.152 0.000 0.888 220 E CA 0.188 56.589 56.400 0.002 0.000 1.485 220 E CB 0.691 30.396 29.700 0.010 0.000 1.482 220 E HN 0.164 nan 8.360 nan 0.000 0.813 221 Y N 0.361 120.735 120.300 0.124 0.000 2.477 221 Y HA 0.382 4.932 4.550 -0.000 0.000 0.347 221 Y C 0.315 176.328 175.900 0.188 0.000 0.981 221 Y CA -0.790 57.399 58.100 0.149 0.000 1.033 221 Y CB 1.916 40.461 38.460 0.142 0.000 1.245 221 Y HN -0.323 nan 8.280 nan 0.000 0.455 222 S N 3.886 119.819 115.700 0.389 0.000 2.549 222 S HA 0.374 4.844 4.470 -0.000 0.000 0.279 222 S C -0.400 174.447 174.600 0.411 0.000 1.321 222 S CA -0.340 58.117 58.200 0.429 0.000 1.054 222 S CB -0.002 63.592 63.200 0.657 0.000 0.899 222 S HN 0.283 nan 8.310 nan 0.000 0.497 223 I N 2.487 123.306 120.570 0.415 0.000 2.378 223 I HA 0.547 4.717 4.170 -0.000 0.000 0.291 223 I C 0.261 176.719 176.117 0.567 0.000 0.992 223 I CA -0.805 60.767 61.300 0.453 0.000 1.154 223 I CB 0.636 38.931 38.000 0.491 0.000 1.315 223 I HN 0.581 nan 8.210 nan 0.000 0.448 224 A N 7.210 130.325 122.820 0.492 0.000 2.337 224 A HA 0.968 5.288 4.320 -0.000 0.000 0.329 224 A C -0.860 177.046 177.584 0.538 0.000 1.146 224 A CA -0.371 51.940 52.037 0.456 0.000 0.800 224 A CB 1.445 20.576 19.000 0.219 0.000 1.220 224 A HN 0.717 nan 8.150 nan 0.000 0.472 225 F N -1.003 119.116 119.950 0.282 0.000 2.817 225 F HA 0.801 5.328 4.527 -0.000 0.000 0.317 225 F C -0.234 175.687 175.800 0.202 0.000 1.168 225 F CA -0.367 57.778 58.000 0.243 0.000 0.911 225 F CB 1.182 40.369 39.000 0.311 0.000 1.337 225 F HN 1.139 nan 8.300 nan 0.000 0.464 226 G N 0.361 109.249 108.800 0.146 0.000 2.020 226 G HA2 0.441 4.401 3.960 -0.000 0.000 0.304 226 G HA3 0.441 4.401 3.960 -0.000 0.000 0.304 226 G C -1.441 173.481 174.900 0.037 0.000 1.500 226 G CA 0.107 45.212 45.100 0.007 0.000 1.120 226 G HN 1.638 nan 8.290 nan 0.000 0.555 227 H N -0.115 119.014 119.070 0.099 0.000 3.840 227 H HA 0.148 4.704 4.556 -0.000 0.000 0.253 227 H C -0.159 175.400 175.328 0.385 0.000 1.059 227 H CA -0.320 55.791 56.048 0.106 0.000 1.141 227 H CB 0.217 29.843 29.762 -0.228 0.000 1.385 227 H HN 0.388 nan 8.280 nan 0.000 0.744 228 W N 3.583 124.963 121.300 0.133 0.000 1.564 228 W HA 0.546 5.206 4.660 -0.000 0.000 0.480 228 W C 0.907 177.487 176.519 0.102 0.000 0.699 228 W CA -0.062 57.331 57.345 0.080 0.000 1.985 228 W CB -0.765 28.886 29.460 0.319 0.000 1.738 228 W HN 0.458 nan 8.180 nan 0.000 0.218 229 A N 1.762 124.810 122.820 0.380 0.000 1.917 229 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 229 A C 2.210 179.937 177.584 0.238 0.000 1.182 229 A CA 2.391 54.610 52.037 0.303 0.000 0.633 229 A CB -0.631 18.605 19.000 0.393 0.000 0.819 229 A HN 0.430 nan 8.150 nan 0.000 0.448 230 S N 0.272 116.181 115.700 0.349 0.000 2.392 230 S HA -0.235 4.235 4.470 -0.000 0.000 0.232 230 S C 1.805 176.460 174.600 0.092 0.000 1.041 230 S CA 1.694 60.054 58.200 0.267 0.000 1.026 230 S CB -0.785 62.707 63.200 0.486 0.000 0.845 230 S HN 0.835 nan 8.310 nan 0.000 0.465 231 L N 0.052 121.179 121.223 -0.159 0.000 2.492 231 L HA 0.275 4.615 4.340 -0.000 0.000 0.223 231 L C 0.011 176.761 176.870 -0.200 0.000 1.132 231 L CA 0.627 55.250 54.840 -0.362 0.000 0.850 231 L CB -0.613 40.884 42.059 -0.938 0.000 0.966 231 L HN 0.113 nan 8.230 nan 0.000 0.454 232 E N 0.731 120.868 120.200 -0.104 0.000 2.320 232 E HA -0.206 4.144 4.350 -0.000 0.000 0.234 232 E C 0.806 177.341 176.600 -0.108 0.000 1.183 232 E CA 0.354 56.717 56.400 -0.062 0.000 0.713 232 E CB -2.016 27.662 29.700 -0.038 0.000 1.226 232 E HN 0.851 nan 8.360 nan 0.000 0.382 233 G N 0.125 108.838 108.800 -0.145 0.000 2.393 233 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.299 233 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.299 233 G C 0.412 175.193 174.900 -0.198 0.000 0.990 233 G CA 1.401 46.394 45.100 -0.179 0.000 1.118 233 G HN 0.263 nan 8.290 nan 0.000 0.513 234 K N 0.013 120.280 120.400 -0.221 0.000 4.493 234 K HA 0.599 4.919 4.320 -0.000 0.000 0.206 234 K C 1.958 178.433 176.600 -0.208 0.000 1.105 234 K CA 0.431 56.603 56.287 -0.192 0.000 1.928 234 K CB -0.468 31.940 32.500 -0.154 0.000 2.779 234 K HN 0.426 nan 8.250 nan 0.000 0.614 235 G N 1.929 110.630 108.800 -0.165 0.000 2.991 235 G HA2 0.078 4.038 3.960 -0.000 0.000 0.262 235 G HA3 0.078 4.038 3.960 -0.000 0.000 0.262 235 G C -0.359 174.429 174.900 -0.187 0.000 0.765 235 G CA 0.279 45.302 45.100 -0.129 0.000 2.051 235 G HN 0.429 nan 8.290 nan 0.000 0.602 236 T N -0.334 114.007 114.554 -0.356 0.000 2.902 236 T HA 0.681 5.031 4.350 -0.000 0.000 0.283 236 T C -1.921 172.567 174.700 -0.352 0.000 1.009 236 T CA -1.707 60.030 62.100 -0.605 0.000 1.051 236 T CB 2.619 71.046 68.868 -0.734 0.000 0.999 236 T HN 0.106 nan 8.240 nan 0.000 0.474 237 P HA 0.395 nan 4.420 nan 0.000 0.277 237 P C 0.105 177.276 177.300 -0.215 0.000 1.276 237 P CA -0.321 62.673 63.100 -0.175 0.000 0.788 237 P CB -0.079 31.565 31.700 -0.093 0.000 1.114 238 E N -0.866 119.241 120.200 -0.156 0.000 2.452 238 E HA 0.337 4.687 4.350 -0.000 0.000 0.261 238 E C 1.280 177.772 176.600 -0.181 0.000 0.987 238 E CA 0.310 56.609 56.400 -0.168 0.000 0.926 238 E CB -1.160 28.484 29.700 -0.093 0.000 0.934 238 E HN 0.896 nan 8.360 nan 0.000 0.452 239 G N 0.776 109.407 108.800 -0.281 0.000 2.225 239 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.254 239 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.254 239 G C 0.299 175.043 174.900 -0.259 0.000 0.988 239 G CA 0.248 45.245 45.100 -0.170 0.000 0.625 239 G HN 0.840 nan 8.290 nan 0.000 0.527 240 I N 1.052 121.363 120.570 -0.431 0.000 2.355 240 I HA 0.489 4.659 4.170 -0.000 0.000 0.288 240 I C -0.628 175.254 176.117 -0.390 0.000 0.999 240 I CA -1.412 59.747 61.300 -0.236 0.000 1.163 240 I CB 0.734 38.582 38.000 -0.253 0.000 1.316 240 I HN 0.086 nan 8.210 nan 0.000 0.454 241 Y N 4.265 124.660 120.300 0.158 0.000 2.328 241 Y HA 0.606 5.156 4.550 -0.000 0.000 0.333 241 Y C 0.485 176.284 175.900 -0.167 0.000 0.958 241 Y CA -0.912 57.219 58.100 0.052 0.000 1.167 241 Y CB 1.862 40.399 38.460 0.128 0.000 1.151 241 Y HN 0.638 nan 8.280 nan 0.000 0.470 242 A N 4.827 127.502 122.820 -0.241 0.000 2.341 242 A HA 0.478 4.797 4.320 -0.000 0.000 0.326 242 A C 0.280 177.677 177.584 -0.312 0.000 1.402 242 A CA -0.429 51.185 52.037 -0.704 0.000 0.957 242 A CB -0.103 18.572 19.000 -0.542 0.000 1.151 242 A HN 1.043 nan 8.150 nan 0.000 0.533 243 L N 0.822 121.884 121.223 -0.267 0.000 2.529 243 L HA 0.094 4.434 4.340 -0.000 0.000 0.223 243 L C 0.474 177.328 176.870 -0.026 0.000 1.113 243 L CA 0.048 54.857 54.840 -0.052 0.000 0.861 243 L CB -0.031 42.035 42.059 0.011 0.000 1.012 243 L HN 0.578 nan 8.230 nan 0.000 0.461 244 D N 1.131 121.497 120.400 -0.056 0.000 2.359 244 D HA 0.025 4.665 4.640 -0.000 0.000 0.250 244 D C 0.803 177.141 176.300 0.064 0.000 1.264 244 D CA 0.084 54.111 54.000 0.045 0.000 0.911 244 D CB 0.850 41.719 40.800 0.114 0.000 1.056 244 D HN 0.070 nan 8.370 nan 0.000 0.499 245 T N 0.672 115.272 114.554 0.076 0.000 3.269 245 T HA 0.389 4.738 4.350 -0.000 0.000 0.269 245 T C 1.117 175.896 174.700 0.131 0.000 0.993 245 T CA -0.229 61.917 62.100 0.077 0.000 0.909 245 T CB -0.141 68.753 68.868 0.044 0.000 1.115 245 T HN 0.480 nan 8.240 nan 0.000 0.543 246 G N 0.624 109.545 108.800 0.202 0.000 2.372 246 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.297 246 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.297 246 G C 1.164 176.183 174.900 0.197 0.000 1.005 246 G CA 0.038 45.325 45.100 0.312 0.000 1.173 246 G HN 0.707 nan 8.290 nan 0.000 0.511 247 C N -0.280 119.086 119.300 0.110 0.000 2.413 247 C HA -0.178 4.282 4.460 -0.000 0.000 0.276 247 C C 3.414 178.406 174.990 0.004 0.000 1.236 247 C CA 2.609 61.659 59.018 0.054 0.000 1.735 247 C CB -1.282 26.477 27.740 0.032 0.000 2.031 247 C HN 1.347 nan 8.230 nan 0.000 0.474 248 C N -1.358 117.882 119.300 -0.100 0.000 2.435 248 C HA 0.002 4.462 4.460 -0.000 0.000 0.279 248 C C 2.255 177.090 174.990 -0.257 0.000 1.321 248 C CA 0.318 59.180 59.018 -0.261 0.000 1.752 248 C CB -2.285 25.157 27.740 -0.497 0.000 1.959 248 C HN 0.792 nan 8.230 nan 0.000 0.500 249 W N 1.697 123.012 121.300 0.025 0.000 3.391 249 W HA 0.393 5.052 4.660 -0.000 0.000 0.275 249 W C 1.841 178.373 176.519 0.021 0.000 1.318 249 W CA 0.235 57.590 57.345 0.016 0.000 1.665 249 W CB -0.662 28.813 29.460 0.025 0.000 1.078 249 W HN 0.652 nan 8.180 nan 0.000 0.732 250 G N 0.048 108.949 108.800 0.169 0.000 2.162 250 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.260 250 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.260 250 G C 0.884 175.851 174.900 0.112 0.000 0.976 250 G CA -0.001 45.170 45.100 0.118 0.000 0.655 250 G HN 0.521 nan 8.290 nan 0.000 0.533 251 G N -0.166 108.717 108.800 0.139 0.000 3.056 251 G HA2 0.656 4.615 3.960 -0.000 0.000 0.175 251 G HA3 0.656 4.615 3.960 -0.000 0.000 0.175 251 G C 0.479 175.425 174.900 0.076 0.000 1.894 251 G CA 1.370 46.538 45.100 0.113 0.000 0.910 251 G HN 1.854 nan 8.290 nan 0.000 0.462 252 S N -1.706 114.039 115.700 0.075 0.000 2.552 252 S HA 0.496 4.965 4.470 -0.000 0.000 0.272 252 S C -1.549 173.083 174.600 0.053 0.000 1.150 252 S CA -0.681 57.551 58.200 0.053 0.000 0.849 252 S CB 1.775 65.002 63.200 0.044 0.000 1.113 252 S HN 0.636 nan 8.310 nan 0.000 0.458 253 L N 1.639 122.886 121.223 0.040 0.000 2.275 253 L HA 0.723 5.063 4.340 -0.000 0.000 0.288 253 L C -0.493 176.411 176.870 0.057 0.000 1.046 253 L CA 0.494 55.357 54.840 0.037 0.000 0.805 253 L CB 1.438 43.502 42.059 0.008 0.000 1.193 253 L HN 0.904 nan 8.230 nan 0.000 0.426 254 T N 4.220 118.820 114.554 0.076 0.000 2.797 254 T HA 0.370 4.720 4.350 -0.000 0.000 0.279 254 T C -1.058 173.724 174.700 0.137 0.000 0.991 254 T CA -0.304 61.871 62.100 0.125 0.000 0.979 254 T CB 0.933 69.886 68.868 0.142 0.000 0.943 254 T HN 0.716 nan 8.240 nan 0.000 0.444 255 C N 5.103 124.516 119.300 0.188 0.000 2.417 255 C HA 0.841 5.301 4.460 -0.000 0.000 0.324 255 C C -0.783 174.336 174.990 0.215 0.000 1.240 255 C CA -0.882 58.252 59.018 0.194 0.000 1.632 255 C CB -0.278 27.568 27.740 0.177 0.000 2.241 255 C HN 0.863 nan 8.230 nan 0.000 0.499 256 L N 6.187 127.462 121.223 0.086 0.000 2.319 256 L HA 0.565 4.905 4.340 -0.000 0.000 0.281 256 L C 0.131 177.001 176.870 0.000 0.000 1.005 256 L CA -0.102 54.639 54.840 -0.165 0.000 0.828 256 L CB 0.790 42.575 42.059 -0.457 0.000 1.227 256 L HN 0.769 nan 8.230 nan 0.000 0.415 257 R N 4.437 124.981 120.500 0.074 0.000 2.296 257 R HA -0.003 4.337 4.340 -0.000 0.000 0.323 257 R C 0.621 176.837 176.300 -0.140 0.000 1.067 257 R CA 0.045 56.143 56.100 -0.003 0.000 0.946 257 R CB 0.384 30.798 30.300 0.190 0.000 0.991 257 R HN 0.911 nan 8.270 nan 0.000 0.448 258 W N 5.393 126.483 121.300 -0.349 0.000 2.381 258 W HA -0.195 4.465 4.660 -0.000 0.000 0.321 258 W C 1.375 177.743 176.519 -0.252 0.000 1.196 258 W CA 1.661 58.795 57.345 -0.353 0.000 1.304 258 W CB 0.103 29.332 29.460 -0.385 0.000 1.166 258 W HN 0.709 nan 8.180 nan 0.000 0.473 259 E N 0.622 120.757 120.200 -0.109 0.000 2.187 259 E HA -0.283 4.067 4.350 -0.000 0.000 0.199 259 E C 1.215 177.683 176.600 -0.220 0.000 1.004 259 E CA 2.048 58.357 56.400 -0.151 0.000 0.813 259 E CB -1.163 28.516 29.700 -0.035 0.000 0.736 259 E HN 0.486 nan 8.360 nan 0.000 0.468 260 D N 0.258 120.538 120.400 -0.201 0.000 2.433 260 D HA -0.010 4.630 4.640 -0.000 0.000 0.211 260 D C -0.052 176.109 176.300 -0.231 0.000 1.114 260 D CA -0.192 53.702 54.000 -0.176 0.000 0.837 260 D CB 0.130 40.878 40.800 -0.087 0.000 0.984 260 D HN -0.088 nan 8.370 nan 0.000 0.505 261 K N 0.548 120.742 120.400 -0.344 0.000 3.096 261 K HA -0.248 4.072 4.320 -0.000 0.000 0.266 261 K C -0.115 176.282 176.600 -0.338 0.000 1.043 261 K CA 0.452 56.493 56.287 -0.409 0.000 0.758 261 K CB -2.150 30.128 32.500 -0.370 0.000 1.260 261 K HN 0.565 nan 8.250 nan 0.000 0.481 262 Q N 0.349 119.962 119.800 -0.312 0.000 2.257 262 Q HA 0.337 4.677 4.340 -0.000 0.000 0.255 262 Q C -0.972 174.714 176.000 -0.523 0.000 0.920 262 Q CA -0.628 54.968 55.803 -0.344 0.000 0.927 262 Q CB 0.731 29.280 28.738 -0.314 0.000 1.229 262 Q HN 0.150 nan 8.270 nan 0.000 0.433 263 Y N 2.877 122.924 120.300 -0.422 0.000 2.323 263 Y HA 0.396 4.945 4.550 -0.000 0.000 0.331 263 Y C -0.745 174.813 175.900 -0.570 0.000 1.092 263 Y CA -0.157 57.751 58.100 -0.321 0.000 1.150 263 Y CB 0.878 39.242 38.460 -0.160 0.000 1.200 263 Y HN 0.489 nan 8.280 nan 0.000 0.472 264 F N 1.450 121.495 119.950 0.158 0.000 2.551 264 F HA 0.692 5.219 4.527 -0.000 0.000 0.316 264 F C -0.804 175.047 175.800 0.084 0.000 1.089 264 F CA -1.203 56.855 58.000 0.097 0.000 0.915 264 F CB 1.602 40.636 39.000 0.056 0.000 1.186 264 F HN 0.007 nan 8.300 nan 0.000 0.456 265 V N 2.745 122.794 119.914 0.226 0.000 2.577 265 V HA 0.419 4.539 4.120 -0.000 0.000 0.303 265 V C -0.895 175.254 176.094 0.091 0.000 1.042 265 V CA -0.738 61.640 62.300 0.130 0.000 0.872 265 V CB 1.814 33.685 31.823 0.081 0.000 0.998 265 V HN 0.577 nan 8.190 nan 0.000 0.423 266 Q N 5.071 124.907 119.800 0.059 0.000 2.348 266 Q HA 0.474 4.814 4.340 -0.000 0.000 0.265 266 Q C -2.593 173.421 176.000 0.024 0.000 0.998 266 Q CA -1.936 53.884 55.803 0.028 0.000 0.831 266 Q CB 2.631 31.366 28.738 -0.004 0.000 1.251 266 Q HN 0.439 nan 8.270 nan 0.000 0.456 267 P HA 0.144 nan 4.420 nan 0.000 0.274 267 P C -0.147 177.162 177.300 0.015 0.000 1.260 267 P CA -0.199 62.915 63.100 0.022 0.000 0.793 267 P CB 0.711 32.424 31.700 0.021 0.000 1.048 268 S N 0.000 115.713 115.700 0.021 0.000 2.498 268 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 268 S CA 0.000 58.209 58.200 0.016 0.000 1.107 268 S CB 0.000 63.216 63.200 0.026 0.000 0.593 268 S HN 0.000 nan 8.310 nan 0.000 0.517