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 1sbs_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPSS LAVSVGEKVT MTcKSSQSLL YSSNQMNYLA WYQQKPGQSP DATA SEQUENCE KLLIYWASTR ESGVPDRFTG SGSGTDFTLT ISSVEAEDLA VYYcQQYHSY DATA SEQUENCE PFTFGSGTKL EIKRADAAPT VSIFPPSSEQ LTSGGASVVc FLNNFYPKDI DATA SEQUENCE NVKWKIDGSE RQNGVLNSWT DQDSKDSTYS MSSTLTLTKD EYERHNSYTc DATA SEQUENCE EATHKTSTSP IVKSFNRNEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.320 176.300 0.034 0.000 2.045 1 D CA 0.000 54.023 54.000 0.039 0.000 0.868 1 D CB 0.000 40.824 40.800 0.040 0.000 0.688 2 I N 0.989 121.581 120.570 0.037 0.000 2.416 2 I HA 0.227 4.397 4.170 0.000 0.000 0.288 2 I C 0.168 176.300 176.117 0.025 0.000 1.051 2 I CA -0.589 60.722 61.300 0.019 0.000 1.375 2 I CB 0.954 38.956 38.000 0.004 0.000 1.407 2 I HN -0.002 nan 8.210 nan 0.000 0.516 3 V N 7.596 127.524 119.914 0.024 0.000 2.465 3 V HA 0.327 4.447 4.120 0.000 0.000 0.279 3 V C 0.322 176.436 176.094 0.034 0.000 1.045 3 V CA -0.499 61.822 62.300 0.035 0.000 0.938 3 V CB 1.341 33.185 31.823 0.035 0.000 0.986 3 V HN 0.558 nan 8.190 nan 0.000 0.467 4 M N 3.905 123.531 119.600 0.042 0.000 2.268 4 M HA 0.514 4.994 4.480 0.000 0.000 0.344 4 M C -0.294 176.044 176.300 0.063 0.000 1.106 4 M CA -0.097 55.226 55.300 0.039 0.000 1.010 4 M CB 1.407 34.018 32.600 0.018 0.000 1.649 4 M HN 0.549 nan 8.290 nan 0.000 0.443 5 S N 2.514 118.255 115.700 0.067 0.000 2.513 5 S HA 0.679 5.149 4.470 0.000 0.000 0.299 5 S C -0.596 174.062 174.600 0.097 0.000 1.087 5 S CA -0.841 57.407 58.200 0.080 0.000 1.012 5 S CB 2.571 65.814 63.200 0.072 0.000 1.044 5 S HN 0.590 nan 8.310 nan 0.000 0.485 6 Q N 0.785 120.650 119.800 0.109 0.000 2.433 6 Q HA 0.772 5.112 4.340 0.000 0.000 0.279 6 Q C -1.250 174.824 176.000 0.124 0.000 1.105 6 Q CA -0.723 55.164 55.803 0.139 0.000 0.815 6 Q CB 2.342 31.176 28.738 0.159 0.000 1.403 6 Q HN 0.645 nan 8.270 nan 0.000 0.435 7 S N 1.297 117.080 115.700 0.138 0.000 2.537 7 S HA 0.570 5.040 4.470 0.000 0.000 0.270 7 S C -2.670 171.993 174.600 0.104 0.000 1.142 7 S CA -0.892 57.370 58.200 0.104 0.000 0.870 7 S CB 1.998 65.249 63.200 0.086 0.000 1.112 7 S HN 0.437 nan 8.310 nan 0.000 0.466 8 P HA 0.246 nan 4.420 nan 0.000 0.279 8 P C 0.689 178.030 177.300 0.068 0.000 1.282 8 P CA -0.422 62.716 63.100 0.064 0.000 0.788 8 P CB 0.438 32.166 31.700 0.048 0.000 1.139 9 S N -0.995 114.739 115.700 0.058 0.000 2.402 9 S HA -0.006 4.464 4.470 0.000 0.000 0.229 9 S C 0.896 175.526 174.600 0.051 0.000 1.021 9 S CA 0.882 59.115 58.200 0.054 0.000 0.974 9 S CB -0.838 62.390 63.200 0.047 0.000 0.800 9 S HN 0.772 nan 8.310 nan 0.000 0.484 10 S N -0.463 115.267 115.700 0.050 0.000 2.570 10 S HA 0.738 5.208 4.470 0.000 0.000 0.270 10 S C -1.321 173.308 174.600 0.049 0.000 1.149 10 S CA -0.985 57.246 58.200 0.053 0.000 0.837 10 S CB 1.624 64.853 63.200 0.049 0.000 1.124 10 S HN 0.378 nan 8.310 nan 0.000 0.465 11 L N 0.879 122.134 121.223 0.054 0.000 2.434 11 L HA 0.861 5.201 4.340 0.000 0.000 0.260 11 L C -1.268 175.633 176.870 0.050 0.000 0.983 11 L CA -0.868 53.998 54.840 0.043 0.000 0.820 11 L CB 2.161 44.238 42.059 0.030 0.000 1.361 11 L HN 1.165 nan 8.230 nan 0.000 0.410 12 A N 3.557 126.405 122.820 0.046 0.000 2.343 12 A HA 0.775 5.095 4.320 0.000 0.000 0.308 12 A C -1.637 175.971 177.584 0.040 0.000 1.092 12 A CA -0.423 51.649 52.037 0.058 0.000 0.751 12 A CB 1.874 20.921 19.000 0.078 0.000 1.203 12 A HN 0.434 nan 8.150 nan 0.000 0.452 13 V N 1.778 121.710 119.914 0.030 0.000 3.049 13 V HA 0.733 4.853 4.120 0.000 0.000 0.309 13 V C 0.240 176.332 176.094 -0.003 0.000 1.148 13 V CA 0.061 62.366 62.300 0.008 0.000 0.990 13 V CB 2.675 34.492 31.823 -0.010 0.000 1.039 13 V HN 1.399 nan 8.190 nan 0.000 0.430 14 S N 3.369 119.061 115.700 -0.014 0.000 2.646 14 S HA 0.632 5.102 4.470 0.000 0.000 0.276 14 S C -0.221 174.353 174.600 -0.043 0.000 1.222 14 S CA -0.560 57.621 58.200 -0.031 0.000 1.014 14 S CB 1.600 64.786 63.200 -0.024 0.000 0.991 14 S HN 0.809 nan 8.310 nan 0.000 0.533 15 V N 2.752 122.634 119.914 -0.054 0.000 2.720 15 V HA 0.381 4.501 4.120 0.000 0.000 0.307 15 V C 1.820 177.882 176.094 -0.052 0.000 1.071 15 V CA 1.657 63.924 62.300 -0.055 0.000 1.199 15 V CB -0.276 31.513 31.823 -0.057 0.000 0.900 15 V HN 1.570 nan 8.190 nan 0.000 0.494 16 G N 3.142 111.905 108.800 -0.061 0.000 2.217 16 G HA2 -0.189 3.771 3.960 0.000 0.000 0.246 16 G HA3 -0.189 3.771 3.960 0.000 0.000 0.246 16 G C 0.089 174.951 174.900 -0.064 0.000 0.990 16 G CA 0.191 45.255 45.100 -0.061 0.000 0.627 16 G HN 0.678 nan 8.290 nan 0.000 0.522 17 E N 0.474 120.637 120.200 -0.062 0.000 2.345 17 E HA 0.446 4.796 4.350 0.000 0.000 0.259 17 E C 0.193 176.743 176.600 -0.083 0.000 1.117 17 E CA -0.499 55.865 56.400 -0.060 0.000 0.913 17 E CB 0.986 30.658 29.700 -0.046 0.000 1.057 17 E HN 0.268 nan 8.360 nan 0.000 0.432 18 K N 1.440 121.793 120.400 -0.078 0.000 2.172 18 K HA 0.285 4.605 4.320 0.000 0.000 0.276 18 K C -0.830 175.711 176.600 -0.098 0.000 1.013 18 K CA -0.479 55.748 56.287 -0.098 0.000 0.913 18 K CB 0.894 33.344 32.500 -0.083 0.000 1.055 18 K HN 0.351 nan 8.250 nan 0.000 0.461 19 V N 0.160 119.995 119.914 -0.132 0.000 2.769 19 V HA 0.602 4.722 4.120 0.000 0.000 0.312 19 V C -0.734 175.276 176.094 -0.141 0.000 1.061 19 V CA -0.624 61.603 62.300 -0.123 0.000 0.931 19 V CB 1.786 33.532 31.823 -0.129 0.000 1.010 19 V HN 0.738 nan 8.190 nan 0.000 0.433 20 T N 6.901 121.393 114.554 -0.104 0.000 2.824 20 T HA 0.767 5.117 4.350 0.000 0.000 0.282 20 T C -0.389 174.268 174.700 -0.072 0.000 0.993 20 T CA -0.451 61.592 62.100 -0.096 0.000 0.967 20 T CB 1.244 70.078 68.868 -0.057 0.000 0.960 20 T HN 1.080 nan 8.240 nan 0.000 0.441 21 M N 1.204 120.754 119.600 -0.085 0.000 2.501 21 M HA 0.771 5.251 4.480 0.000 0.000 0.293 21 M C -0.671 175.697 176.300 0.113 0.000 1.192 21 M CA -0.877 54.428 55.300 0.008 0.000 0.886 21 M CB 2.344 34.945 32.600 0.001 0.000 1.710 21 M HN 0.556 nan 8.290 nan 0.000 0.457 22 T N -0.766 113.916 114.554 0.213 0.000 2.932 22 T HA 0.742 5.092 4.350 0.000 0.000 0.289 22 T C -0.909 174.022 174.700 0.385 0.000 1.039 22 T CA -0.751 61.528 62.100 0.299 0.000 1.024 22 T CB 1.816 70.789 68.868 0.175 0.000 1.090 22 T HN 1.016 nan 8.240 nan 0.000 0.496 23 c N 2.726 121.561 118.600 0.392 0.000 2.516 23 c HA 0.717 5.287 4.570 0.000 0.000 0.338 23 c C -1.100 173.137 174.090 0.245 0.000 1.132 23 c CA -0.628 55.847 56.329 0.244 0.000 1.310 23 c CB 0.094 42.617 42.510 0.021 0.000 1.898 23 c HN 1.043 nan 8.230 nan 0.000 0.452 24 K N 4.199 124.697 120.400 0.163 0.000 2.259 24 K HA 0.708 5.028 4.320 0.000 0.000 0.249 24 K C -0.386 176.287 176.600 0.120 0.000 0.942 24 K CA -0.243 56.135 56.287 0.151 0.000 0.816 24 K CB 2.082 34.638 32.500 0.094 0.000 1.155 24 K HN 0.787 nan 8.250 nan 0.000 0.428 25 S N -0.775 115.002 115.700 0.130 0.000 2.578 25 S HA 0.173 4.643 4.470 0.000 0.000 0.301 25 S C 0.915 175.540 174.600 0.042 0.000 1.091 25 S CA -0.725 57.520 58.200 0.075 0.000 1.032 25 S CB 1.612 64.860 63.200 0.081 0.000 1.064 25 S HN 0.632 nan 8.310 nan 0.000 0.508 26 S N 0.187 115.899 115.700 0.019 0.000 2.481 26 S HA 0.041 4.511 4.470 0.000 0.000 0.231 26 S C 0.544 175.138 174.600 -0.009 0.000 0.996 26 S CA 0.196 58.401 58.200 0.009 0.000 0.942 26 S CB -0.805 62.401 63.200 0.010 0.000 0.768 26 S HN 0.947 nan 8.310 nan 0.000 0.520 27 Q N -0.232 119.549 119.800 -0.032 0.000 2.511 27 Q HA 0.609 4.949 4.340 0.000 0.000 0.289 27 Q C -0.899 175.046 176.000 -0.091 0.000 1.021 27 Q CA -0.936 54.830 55.803 -0.063 0.000 0.785 27 Q CB 1.076 29.763 28.738 -0.086 0.000 1.472 27 Q HN -0.019 nan 8.270 nan 0.000 0.411 28 S N 0.221 115.865 115.700 -0.094 0.000 2.558 28 S HA 0.075 4.545 4.470 0.000 0.000 0.293 28 S C 0.567 175.059 174.600 -0.180 0.000 1.292 28 S CA -0.212 57.952 58.200 -0.061 0.000 1.063 28 S CB -0.024 63.164 63.200 -0.019 0.000 0.831 28 S HN 0.569 nan 8.310 nan 0.000 0.499 29 L N 4.000 125.255 121.223 0.054 0.000 2.607 29 L HA 0.298 4.638 4.340 0.000 0.000 0.228 29 L C 0.491 177.607 176.870 0.410 0.000 1.123 29 L CA -0.277 54.637 54.840 0.123 0.000 0.890 29 L CB -0.256 41.880 42.059 0.129 0.000 1.103 29 L HN 0.501 nan 8.230 nan 0.000 0.468 30 L N 0.010 121.441 121.223 0.346 0.000 2.417 30 L HA 0.168 4.508 4.340 0.000 0.000 0.268 30 L C -0.725 176.414 176.870 0.448 0.000 1.158 30 L CA 0.189 55.252 54.840 0.373 0.000 0.819 30 L CB 0.327 42.520 42.059 0.223 0.000 1.112 30 L HN -0.128 nan 8.230 nan 0.000 0.458 31 Y N 3.450 123.814 120.300 0.108 0.000 2.385 31 Y HA 0.225 4.775 4.550 0.000 0.000 0.341 31 Y C 1.344 177.271 175.900 0.044 0.000 0.965 31 Y CA -0.245 57.850 58.100 -0.010 0.000 1.180 31 Y CB 1.507 39.906 38.460 -0.102 0.000 1.139 31 Y HN 0.794 nan 8.280 nan 0.000 0.502 32 S N 1.890 117.664 115.700 0.122 0.000 2.383 32 S HA -0.199 4.271 4.470 0.000 0.000 0.229 32 S C 2.184 176.831 174.600 0.079 0.000 1.030 32 S CA 1.991 60.240 58.200 0.083 0.000 1.002 32 S CB -0.161 63.061 63.200 0.037 0.000 0.829 32 S HN 0.832 nan 8.310 nan 0.000 0.467 33 S N 2.609 118.359 115.700 0.083 0.000 2.370 33 S HA -0.193 4.277 4.470 0.000 0.000 0.226 33 S C 1.409 176.051 174.600 0.071 0.000 1.033 33 S CA 1.641 59.884 58.200 0.072 0.000 1.011 33 S CB -0.944 62.305 63.200 0.081 0.000 0.852 33 S HN 0.868 nan 8.310 nan 0.000 0.457 34 N N -0.151 118.609 118.700 0.101 0.000 2.205 34 N HA 0.112 4.852 4.740 0.000 0.000 0.201 34 N C 0.015 175.532 175.510 0.013 0.000 1.128 34 N CA 0.198 53.269 53.050 0.035 0.000 0.867 34 N CB -0.365 38.121 38.487 -0.001 0.000 0.996 34 N HN 0.215 nan 8.380 nan 0.000 0.503 35 Q N -0.708 119.132 119.800 0.066 0.000 2.480 35 Q HA -0.185 4.155 4.340 0.000 0.000 0.265 35 Q C -0.807 175.224 176.000 0.052 0.000 1.072 35 Q CA 0.984 56.824 55.803 0.061 0.000 1.018 35 Q CB -2.069 26.685 28.738 0.026 0.000 1.433 35 Q HN 0.642 nan 8.270 nan 0.000 0.513 36 M N 0.556 120.201 119.600 0.075 0.000 2.436 36 M HA 0.351 4.831 4.480 0.000 0.000 0.331 36 M C 0.321 176.812 176.300 0.318 0.000 1.135 36 M CA -0.421 54.908 55.300 0.047 0.000 0.987 36 M CB 1.396 33.772 32.600 -0.373 0.000 1.687 36 M HN -0.105 nan 8.290 nan 0.000 0.445 37 N N 1.959 120.857 118.700 0.329 0.000 2.422 37 N HA 0.206 4.946 4.740 0.000 0.000 0.266 37 N C -1.475 174.213 175.510 0.295 0.000 1.007 37 N CA -0.192 53.098 53.050 0.400 0.000 0.941 37 N CB 0.982 39.751 38.487 0.470 0.000 1.115 37 N HN 0.503 nan 8.380 nan 0.000 0.492 38 Y N 2.410 122.654 120.300 -0.093 0.000 2.667 38 Y HA 0.300 4.850 4.550 0.000 0.000 0.340 38 Y C -0.021 175.225 175.900 -1.091 0.000 1.303 38 Y CA -0.402 57.277 58.100 -0.703 0.000 1.769 38 Y CB -0.036 38.118 38.460 -0.509 0.000 1.804 38 Y HN 0.371 nan 8.280 nan 0.000 0.451 39 L N 1.386 122.187 121.223 -0.704 0.000 2.464 39 L HA 0.934 5.274 4.340 0.000 0.000 0.266 39 L C -1.076 175.623 176.870 -0.286 0.000 0.965 39 L CA -0.544 53.944 54.840 -0.587 0.000 0.833 39 L CB 1.595 43.098 42.059 -0.927 0.000 1.296 39 L HN 0.250 nan 8.230 nan 0.000 0.405 40 A N 3.366 126.038 122.820 -0.245 0.000 2.380 40 A HA 0.832 5.152 4.320 0.000 0.000 0.315 40 A C -2.074 175.280 177.584 -0.383 0.000 1.101 40 A CA -0.442 51.464 52.037 -0.219 0.000 0.771 40 A CB 0.890 19.730 19.000 -0.266 0.000 1.287 40 A HN 0.723 nan 8.150 nan 0.000 0.436 41 W N 0.256 121.405 121.300 -0.252 0.000 2.587 41 W HA 0.649 5.309 4.660 0.000 0.000 0.324 41 W C -1.208 175.137 176.519 -0.289 0.000 1.040 41 W CA 0.100 57.379 57.345 -0.110 0.000 1.222 41 W CB 1.504 30.963 29.460 -0.002 0.000 1.381 41 W HN 0.605 nan 8.180 nan 0.000 0.483 42 Y N 1.315 121.847 120.300 0.387 0.000 2.468 42 Y HA 0.398 4.948 4.550 0.000 0.000 0.342 42 Y C 0.034 176.070 175.900 0.227 0.000 1.021 42 Y CA -1.305 56.947 58.100 0.254 0.000 1.079 42 Y CB 1.983 40.578 38.460 0.225 0.000 1.226 42 Y HN 0.281 nan 8.280 nan 0.000 0.460 43 Q N 2.630 122.538 119.800 0.181 0.000 2.333 43 Q HA 0.344 4.684 4.340 0.000 0.000 0.267 43 Q C -1.476 174.485 176.000 -0.065 0.000 1.012 43 Q CA -0.878 54.837 55.803 -0.146 0.000 0.824 43 Q CB 1.725 30.326 28.738 -0.229 0.000 1.290 43 Q HN 0.811 nan 8.270 nan 0.000 0.449 44 Q N 4.099 123.828 119.800 -0.118 0.000 2.464 44 Q HA 0.302 4.642 4.340 0.000 0.000 0.256 44 Q C -1.252 174.702 176.000 -0.077 0.000 1.020 44 Q CA -0.436 55.355 55.803 -0.021 0.000 0.716 44 Q CB 1.049 29.859 28.738 0.120 0.000 1.230 44 Q HN 0.486 nan 8.270 nan 0.000 0.494 45 K N 3.335 123.693 120.400 -0.070 0.000 2.258 45 K HA 0.256 4.576 4.320 0.000 0.000 0.264 45 K C -2.371 174.213 176.600 -0.026 0.000 1.007 45 K CA -1.636 54.620 56.287 -0.052 0.000 0.941 45 K CB 0.275 32.755 32.500 -0.034 0.000 0.966 45 K HN 0.410 nan 8.250 nan 0.000 0.480 46 P HA -0.084 nan 4.420 nan 0.000 0.261 46 P C 0.401 177.696 177.300 -0.008 0.000 1.183 46 P CA 0.970 64.066 63.100 -0.006 0.000 0.761 46 P CB 0.311 32.007 31.700 -0.007 0.000 0.785 47 G N 1.222 110.020 108.800 -0.004 0.000 2.143 47 G HA2 -0.196 3.764 3.960 0.000 0.000 0.249 47 G HA3 -0.196 3.764 3.960 0.000 0.000 0.249 47 G C 0.029 174.920 174.900 -0.015 0.000 0.981 47 G CA -0.239 44.856 45.100 -0.008 0.000 0.665 47 G HN 0.529 nan 8.290 nan 0.000 0.528 48 Q N -0.193 119.596 119.800 -0.017 0.000 2.496 48 Q HA 0.692 5.032 4.340 0.000 0.000 0.286 48 Q C 0.485 176.467 176.000 -0.029 0.000 1.103 48 Q CA 0.031 55.820 55.803 -0.023 0.000 0.813 48 Q CB 1.736 30.461 28.738 -0.021 0.000 1.444 48 Q HN 0.695 nan 8.270 nan 0.000 0.443 49 S N 0.075 115.753 115.700 -0.036 0.000 2.632 49 S HA 0.585 5.055 4.470 0.000 0.000 0.267 49 S C -2.362 172.214 174.600 -0.041 0.000 1.276 49 S CA -1.026 57.141 58.200 -0.055 0.000 0.998 49 S CB 0.338 63.502 63.200 -0.061 0.000 0.953 49 S HN 0.241 nan 8.310 nan 0.000 0.547 50 P HA 0.267 nan 4.420 nan 0.000 0.267 50 P C -0.857 176.474 177.300 0.053 0.000 1.200 50 P CA -0.210 62.886 63.100 -0.007 0.000 0.772 50 P CB 0.313 31.930 31.700 -0.137 0.000 0.855 51 K N 2.051 122.531 120.400 0.132 0.000 2.371 51 K HA 0.433 4.753 4.320 0.000 0.000 0.251 51 K C -1.124 175.596 176.600 0.201 0.000 0.934 51 K CA -1.072 55.290 56.287 0.124 0.000 0.798 51 K CB 1.056 33.575 32.500 0.032 0.000 1.204 51 K HN 0.226 nan 8.250 nan 0.000 0.427 52 L N 5.840 127.148 121.223 0.142 0.000 2.418 52 L HA 0.121 4.461 4.340 0.000 0.000 0.274 52 L C 0.042 176.859 176.870 -0.088 0.000 1.135 52 L CA 0.561 55.359 54.840 -0.069 0.000 0.870 52 L CB 0.201 42.194 42.059 -0.110 0.000 1.154 52 L HN 0.866 nan 8.230 nan 0.000 0.462 53 L N 5.016 126.169 121.223 -0.117 0.000 2.262 53 L HA 0.284 4.624 4.340 0.000 0.000 0.197 53 L C 0.342 177.195 176.870 -0.028 0.000 1.073 53 L CA 0.432 55.216 54.840 -0.094 0.000 0.800 53 L CB 0.190 42.180 42.059 -0.114 0.000 0.987 53 L HN 0.499 nan 8.230 nan 0.000 0.470 54 I N -1.255 119.322 120.570 0.012 0.000 2.730 54 I HA 0.270 4.440 4.170 0.000 0.000 0.298 54 I C -1.306 174.853 176.117 0.070 0.000 1.089 54 I CA -0.847 60.487 61.300 0.057 0.000 1.041 54 I CB 2.381 40.461 38.000 0.133 0.000 1.235 54 I HN -0.042 nan 8.210 nan 0.000 0.423 55 Y N 0.889 121.133 120.300 -0.093 0.000 2.615 55 Y HA 0.551 5.101 4.550 0.000 0.000 0.341 55 Y C -0.874 174.998 175.900 -0.047 0.000 1.089 55 Y CA -2.394 55.585 58.100 -0.202 0.000 1.049 55 Y CB 0.468 38.646 38.460 -0.470 0.000 1.296 55 Y HN 0.704 nan 8.280 nan 0.000 0.470 56 W N 1.451 122.811 121.300 0.099 0.000 5.121 56 W HA -0.150 4.510 4.660 0.000 0.000 0.372 56 W C 1.230 177.718 176.519 -0.053 0.000 1.394 56 W CA 1.250 58.562 57.345 -0.055 0.000 0.885 56 W CB -1.574 27.815 29.460 -0.117 0.000 2.520 56 W HN 1.393 nan 8.180 nan 0.000 1.455 57 A N -2.142 120.763 122.820 0.142 0.000 3.925 57 A HA -0.464 3.856 4.320 0.000 0.000 0.247 57 A C 1.575 179.291 177.584 0.219 0.000 0.630 57 A CA 3.135 55.286 52.037 0.190 0.000 1.174 57 A CB -1.981 17.216 19.000 0.329 0.000 1.222 57 A HN 1.505 nan 8.150 nan 0.000 0.676 58 S N -2.994 112.780 115.700 0.123 0.000 2.911 58 S HA 0.415 4.885 4.470 0.000 0.000 0.261 58 S C 0.171 174.756 174.600 -0.026 0.000 1.021 58 S CA 0.875 59.116 58.200 0.069 0.000 1.222 58 S CB 0.072 63.321 63.200 0.081 0.000 1.171 58 S HN 0.831 nan 8.310 nan 0.000 0.669 59 T N 3.652 118.124 114.554 -0.137 0.000 2.749 59 T HA 0.391 4.741 4.350 0.000 0.000 0.295 59 T C 0.002 174.514 174.700 -0.313 0.000 0.936 59 T CA -0.271 61.658 62.100 -0.286 0.000 1.060 59 T CB 0.663 69.223 68.868 -0.512 0.000 0.904 59 T HN 0.283 nan 8.240 nan 0.000 0.500 60 R N 2.157 122.578 120.500 -0.131 0.000 2.441 60 R HA 0.266 4.606 4.340 0.000 0.000 0.284 60 R C 0.353 176.676 176.300 0.037 0.000 1.070 60 R CA -0.669 55.408 56.100 -0.038 0.000 1.047 60 R CB 0.726 31.032 30.300 0.011 0.000 1.016 60 R HN 0.565 nan 8.270 nan 0.000 0.477 61 E N 1.216 121.481 120.200 0.108 0.000 2.373 61 E HA 0.006 4.356 4.350 0.000 0.000 0.263 61 E C -0.601 176.045 176.600 0.076 0.000 1.073 61 E CA 0.004 56.498 56.400 0.157 0.000 0.894 61 E CB 0.994 30.751 29.700 0.096 0.000 1.008 61 E HN 0.390 nan 8.360 nan 0.000 0.420 62 S N 2.430 118.171 115.700 0.068 0.000 2.573 62 S HA 0.278 4.748 4.470 0.000 0.000 0.297 62 S C 1.113 175.730 174.600 0.028 0.000 1.280 62 S CA 1.250 59.475 58.200 0.042 0.000 1.061 62 S CB -0.471 62.747 63.200 0.031 0.000 0.812 62 S HN 1.008 nan 8.310 nan 0.000 0.500 63 G N 2.781 111.598 108.800 0.029 0.000 2.241 63 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 63 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 63 G C 0.135 175.057 174.900 0.036 0.000 0.998 63 G CA 0.064 45.181 45.100 0.027 0.000 0.621 63 G HN 1.006 nan 8.290 nan 0.000 0.519 64 V N 3.379 123.315 119.914 0.036 0.000 2.508 64 V HA 0.410 4.530 4.120 0.000 0.000 0.281 64 V C -1.178 174.988 176.094 0.120 0.000 1.041 64 V CA -1.088 61.240 62.300 0.048 0.000 1.016 64 V CB 1.072 32.892 31.823 -0.005 0.000 0.984 64 V HN 0.202 nan 8.190 nan 0.000 0.478 65 P HA 0.064 nan 4.420 nan 0.000 0.267 65 P C 0.227 177.637 177.300 0.183 0.000 1.200 65 P CA -0.145 63.066 63.100 0.186 0.000 0.772 65 P CB 0.425 32.252 31.700 0.211 0.000 0.855 66 D N 1.829 122.277 120.400 0.081 0.000 2.336 66 D HA -0.075 4.565 4.640 0.000 0.000 0.229 66 D C 1.058 177.354 176.300 -0.007 0.000 1.061 66 D CA 0.485 54.513 54.000 0.047 0.000 0.875 66 D CB -0.319 40.493 40.800 0.019 0.000 0.904 66 D HN 0.272 nan 8.370 nan 0.000 0.525 67 R N -0.631 119.831 120.500 -0.064 0.000 2.189 67 R HA 0.028 4.368 4.340 0.000 0.000 0.223 67 R C 0.085 176.186 176.300 -0.333 0.000 1.092 67 R CA 0.456 56.422 56.100 -0.223 0.000 0.989 67 R CB -0.224 29.869 30.300 -0.345 0.000 0.876 67 R HN 0.162 nan 8.270 nan 0.000 0.457 68 F N 0.623 120.527 119.950 -0.077 0.000 2.420 68 F HA 0.197 4.724 4.527 0.000 0.000 0.352 68 F C 0.280 176.010 175.800 -0.117 0.000 1.108 68 F CA 0.043 57.973 58.000 -0.117 0.000 1.162 68 F CB 1.612 40.559 39.000 -0.089 0.000 1.118 68 F HN -0.271 nan 8.300 nan 0.000 0.510 69 T N 2.379 116.933 114.554 -0.000 0.000 2.879 69 T HA 0.541 4.891 4.350 0.000 0.000 0.290 69 T C 0.068 174.717 174.700 -0.084 0.000 0.993 69 T CA -0.906 61.176 62.100 -0.029 0.000 0.975 69 T CB 1.483 70.327 68.868 -0.041 0.000 0.981 69 T HN 0.788 nan 8.240 nan 0.000 0.439 70 G N 1.840 110.613 108.800 -0.046 0.000 2.356 70 G HA2 0.618 4.578 3.960 0.000 0.000 0.298 70 G HA3 0.618 4.578 3.960 0.000 0.000 0.298 70 G C -0.239 174.719 174.900 0.097 0.000 1.145 70 G CA -0.454 44.638 45.100 -0.013 0.000 0.850 70 G HN 0.884 nan 8.290 nan 0.000 0.487 71 S N 0.172 115.973 115.700 0.167 0.000 2.705 71 S HA 0.953 5.423 4.470 0.000 0.000 0.280 71 S C 0.081 174.821 174.600 0.234 0.000 1.174 71 S CA 0.023 58.320 58.200 0.162 0.000 0.823 71 S CB 1.556 64.795 63.200 0.066 0.000 1.162 71 S HN 2.539 nan 8.310 nan 0.000 0.487 72 G N -0.218 108.642 108.800 0.101 0.000 2.592 72 G HA2 0.389 4.349 3.960 0.000 0.000 0.684 72 G HA3 0.389 4.349 3.960 0.000 0.000 0.684 72 G C -0.454 174.329 174.900 -0.195 0.000 1.291 72 G CA -0.085 44.964 45.100 -0.085 0.000 0.891 72 G HN 1.897 nan 8.290 nan 0.000 0.544 73 S N -1.545 113.808 115.700 -0.578 0.000 2.587 73 S HA 0.797 5.267 4.470 0.000 0.000 0.269 73 S C 1.114 175.422 174.600 -0.487 0.000 1.154 73 S CA 1.294 59.278 58.200 -0.360 0.000 0.824 73 S CB 0.923 64.070 63.200 -0.088 0.000 1.118 73 S HN 3.009 nan 8.310 nan 0.000 0.462 74 G N 2.184 110.925 108.800 -0.098 0.000 2.846 74 G HA2 -0.365 3.595 3.960 0.000 0.000 0.317 74 G HA3 -0.365 3.595 3.960 0.000 0.000 0.317 74 G C 0.978 175.875 174.900 -0.004 0.000 1.210 74 G CA 1.783 46.872 45.100 -0.019 0.000 0.972 74 G HN 1.973 nan 8.290 nan 0.000 0.567 75 T N -2.325 112.163 114.554 -0.109 0.000 3.010 75 T HA 0.422 4.772 4.350 0.000 0.000 0.257 75 T C 0.163 174.827 174.700 -0.060 0.000 1.020 75 T CA 1.060 63.166 62.100 0.009 0.000 0.938 75 T CB 0.591 69.460 68.868 0.002 0.000 1.049 75 T HN 0.493 nan 8.240 nan 0.000 0.522 76 D N 0.907 121.076 120.400 -0.385 0.000 2.505 76 D HA 0.460 5.100 4.640 0.000 0.000 0.250 76 D C -1.432 174.554 176.300 -0.523 0.000 1.164 76 D CA -0.322 53.520 54.000 -0.263 0.000 0.870 76 D CB 1.525 42.244 40.800 -0.135 0.000 1.160 76 D HN 0.207 nan 8.370 nan 0.000 0.549 77 F N 0.304 120.335 119.950 0.134 0.000 2.556 77 F HA 0.470 4.997 4.527 0.000 0.000 0.327 77 F C 0.700 176.690 175.800 0.316 0.000 1.059 77 F CA -0.482 57.655 58.000 0.229 0.000 0.953 77 F CB 2.268 41.426 39.000 0.262 0.000 1.227 77 F HN -0.081 nan 8.300 nan 0.000 0.478 78 T N 2.760 117.599 114.554 0.475 0.000 2.916 78 T HA 0.512 4.862 4.350 0.000 0.000 0.298 78 T C -1.734 172.957 174.700 -0.014 0.000 1.031 78 T CA -0.470 61.772 62.100 0.236 0.000 0.993 78 T CB 1.780 70.698 68.868 0.084 0.000 1.045 78 T HN 0.405 nan 8.240 nan 0.000 0.454 79 L N 4.090 125.056 121.223 -0.428 0.000 2.305 79 L HA 0.718 5.058 4.340 0.000 0.000 0.284 79 L C 0.071 176.688 176.870 -0.422 0.000 1.013 79 L CA -0.064 54.294 54.840 -0.803 0.000 0.819 79 L CB 1.185 42.257 42.059 -1.644 0.000 1.227 79 L HN 0.824 nan 8.230 nan 0.000 0.417 80 T N 3.060 117.440 114.554 -0.290 0.000 2.823 80 T HA 0.700 5.050 4.350 0.000 0.000 0.279 80 T C -0.175 174.373 174.700 -0.253 0.000 0.998 80 T CA -0.535 61.431 62.100 -0.223 0.000 0.994 80 T CB 1.064 69.842 68.868 -0.149 0.000 0.960 80 T HN 0.454 nan 8.240 nan 0.000 0.448 81 I N 3.575 123.967 120.570 -0.297 0.000 2.354 81 I HA 0.197 4.367 4.170 0.000 0.000 0.286 81 I C 1.537 177.477 176.117 -0.294 0.000 1.007 81 I CA -0.853 60.194 61.300 -0.421 0.000 1.167 81 I CB 1.874 39.571 38.000 -0.505 0.000 1.320 81 I HN 0.956 nan 8.210 nan 0.000 0.458 82 S N 3.108 118.646 115.700 -0.269 0.000 2.368 82 S HA -0.099 4.371 4.470 0.000 0.000 0.225 82 S C 0.975 175.480 174.600 -0.159 0.000 1.030 82 S CA 0.575 58.668 58.200 -0.177 0.000 0.999 82 S CB -0.003 63.111 63.200 -0.143 0.000 0.844 82 S HN 0.594 nan 8.310 nan 0.000 0.459 83 S N 1.094 116.684 115.700 -0.184 0.000 2.789 83 S HA 0.519 4.989 4.470 0.000 0.000 0.286 83 S C -0.697 173.800 174.600 -0.172 0.000 1.153 83 S CA -0.813 57.300 58.200 -0.144 0.000 1.084 83 S CB 1.048 64.182 63.200 -0.111 0.000 1.036 83 S HN 0.245 nan 8.310 nan 0.000 0.484 84 V N 5.273 125.094 119.914 -0.155 0.000 2.655 84 V HA 0.267 4.387 4.120 0.000 0.000 0.300 84 V C 0.548 176.582 176.094 -0.100 0.000 1.044 84 V CA 0.242 62.454 62.300 -0.148 0.000 1.095 84 V CB 0.638 32.396 31.823 -0.108 0.000 0.952 84 V HN 0.822 nan 8.190 nan 0.000 0.485 85 E N 2.510 122.662 120.200 -0.080 0.000 2.235 85 E HA 0.565 4.915 4.350 0.000 0.000 0.265 85 E C 0.923 177.515 176.600 -0.014 0.000 0.940 85 E CA -0.358 56.016 56.400 -0.042 0.000 0.819 85 E CB 1.884 31.565 29.700 -0.032 0.000 1.206 85 E HN 0.616 nan 8.360 nan 0.000 0.409 86 A N 1.683 124.490 122.820 -0.023 0.000 1.948 86 A HA -0.223 4.097 4.320 0.000 0.000 0.220 86 A C 1.633 179.218 177.584 0.002 0.000 1.177 86 A CA 1.486 53.508 52.037 -0.025 0.000 0.636 86 A CB -0.337 18.635 19.000 -0.047 0.000 0.815 86 A HN 0.571 nan 8.150 nan 0.000 0.449 87 E N 0.231 120.443 120.200 0.021 0.000 2.478 87 E HA -0.108 4.242 4.350 0.000 0.000 0.198 87 E C 0.382 177.044 176.600 0.104 0.000 1.046 87 E CA 0.648 57.076 56.400 0.046 0.000 0.870 87 E CB -0.217 29.512 29.700 0.048 0.000 0.818 87 E HN 0.589 nan 8.360 nan 0.000 0.527 88 D N 0.434 120.920 120.400 0.142 0.000 2.349 88 D HA -0.030 4.610 4.640 0.000 0.000 0.224 88 D C 0.992 177.448 176.300 0.261 0.000 1.029 88 D CA -0.015 54.156 54.000 0.284 0.000 0.879 88 D CB 0.142 41.101 40.800 0.266 0.000 0.906 88 D HN 0.147 nan 8.370 nan 0.000 0.528 89 L N 1.243 122.544 121.223 0.130 0.000 2.628 89 L HA 0.183 4.523 4.340 0.000 0.000 0.274 89 L C -0.163 176.742 176.870 0.058 0.000 1.209 89 L CA 0.499 55.393 54.840 0.090 0.000 0.930 89 L CB -0.328 41.744 42.059 0.021 0.000 1.183 89 L HN 0.016 nan 8.230 nan 0.000 0.492 90 A N 4.322 127.171 122.820 0.047 0.000 2.489 90 A HA 0.482 4.802 4.320 0.000 0.000 0.293 90 A C -1.495 176.003 177.584 -0.143 0.000 1.004 90 A CA -0.571 51.389 52.037 -0.128 0.000 0.626 90 A CB 0.690 19.434 19.000 -0.426 0.000 1.345 90 A HN 0.335 nan 8.150 nan 0.000 0.447 91 V N 1.033 120.811 119.914 -0.226 0.000 2.439 91 V HA 0.488 4.608 4.120 0.000 0.000 0.282 91 V C -1.089 174.738 176.094 -0.444 0.000 1.039 91 V CA -0.128 62.021 62.300 -0.252 0.000 0.913 91 V CB 0.866 32.527 31.823 -0.270 0.000 0.983 91 V HN 0.669 nan 8.190 nan 0.000 0.460 92 Y N 4.213 124.431 120.300 -0.137 0.000 2.331 92 Y HA 0.596 5.146 4.550 0.000 0.000 0.338 92 Y C -0.383 175.532 175.900 0.025 0.000 0.992 92 Y CA -0.470 57.672 58.100 0.070 0.000 1.121 92 Y CB 1.179 39.750 38.460 0.185 0.000 1.184 92 Y HN 0.525 nan 8.280 nan 0.000 0.469 93 Y N 1.976 122.545 120.300 0.449 0.000 2.429 93 Y HA 0.542 5.092 4.550 0.000 0.000 0.342 93 Y C 0.258 176.311 175.900 0.255 0.000 1.004 93 Y CA -1.359 56.952 58.100 0.351 0.000 1.075 93 Y CB 1.278 39.925 38.460 0.312 0.000 1.214 93 Y HN 0.716 nan 8.280 nan 0.000 0.455 94 c N 1.699 120.331 118.600 0.054 0.000 2.358 94 c HA 0.819 5.389 4.570 0.000 0.000 0.354 94 c C -0.643 173.363 174.090 -0.140 0.000 1.183 94 c CA -0.652 55.389 56.329 -0.481 0.000 2.150 94 c CB 1.429 43.255 42.510 -1.141 0.000 2.361 94 c HN 0.874 nan 8.230 nan 0.000 0.535 95 Q N 1.318 120.946 119.800 -0.286 0.000 2.284 95 Q HA 0.406 4.746 4.340 0.000 0.000 0.269 95 Q C -1.504 174.303 176.000 -0.321 0.000 1.026 95 Q CA -0.036 55.556 55.803 -0.351 0.000 0.831 95 Q CB 2.273 30.717 28.738 -0.489 0.000 1.322 95 Q HN 0.980 nan 8.270 nan 0.000 0.419 96 Q N 2.109 121.743 119.800 -0.276 0.000 2.230 96 Q HA 0.356 4.696 4.340 0.000 0.000 0.248 96 Q C -0.909 175.039 176.000 -0.087 0.000 0.915 96 Q CA -0.079 55.596 55.803 -0.214 0.000 0.900 96 Q CB 0.569 29.233 28.738 -0.124 0.000 1.229 96 Q HN 0.655 nan 8.270 nan 0.000 0.439 97 Y N -0.921 119.323 120.300 -0.095 0.000 2.712 97 Y HA 0.356 4.906 4.550 0.000 0.000 0.250 97 Y C 0.830 176.878 175.900 0.246 0.000 1.101 97 Y CA -0.726 57.304 58.100 -0.116 0.000 1.118 97 Y CB -0.337 37.734 38.460 -0.648 0.000 1.203 97 Y HN 0.953 nan 8.280 nan 0.000 0.587 98 H N 1.022 120.140 119.070 0.080 0.000 2.395 98 H HA 0.207 4.763 4.556 0.000 0.000 0.299 98 H C -0.507 174.954 175.328 0.222 0.000 1.070 98 H CA 1.680 57.812 56.048 0.139 0.000 1.356 98 H CB 0.512 30.326 29.762 0.088 0.000 1.401 98 H HN 0.374 nan 8.280 nan 0.000 0.524 99 S N -0.939 114.986 115.700 0.375 0.000 2.564 99 S HA 0.343 4.813 4.470 0.000 0.000 0.274 99 S C -1.591 173.104 174.600 0.158 0.000 1.124 99 S CA -0.706 57.659 58.200 0.274 0.000 0.869 99 S CB 1.773 65.145 63.200 0.287 0.000 1.105 99 S HN 0.169 nan 8.310 nan 0.000 0.472 100 Y N 2.529 122.827 120.300 -0.004 0.000 2.304 100 Y HA 0.396 4.946 4.550 -0.000 0.000 0.327 100 Y C -1.605 174.235 175.900 -0.100 0.000 1.209 100 Y CA -1.254 56.697 58.100 -0.249 0.000 1.299 100 Y CB 0.364 38.644 38.460 -0.301 0.000 1.249 100 Y HN 0.392 nan 8.280 nan 0.000 0.519 101 P HA 0.108 nan 4.420 nan 0.000 0.275 101 P C -1.097 176.179 177.300 -0.040 0.000 1.228 101 P CA -0.283 62.801 63.100 -0.026 0.000 0.786 101 P CB 0.532 32.247 31.700 0.025 0.000 0.927 102 F N 1.069 121.013 119.950 -0.011 0.000 2.538 102 F HA 0.243 4.770 4.527 0.000 0.000 0.371 102 F C 1.511 177.246 175.800 -0.109 0.000 1.087 102 F CA 0.158 58.090 58.000 -0.114 0.000 1.250 102 F CB -0.319 38.576 39.000 -0.175 0.000 1.110 102 F HN 0.243 nan 8.300 nan 0.000 0.570 103 T N 0.331 114.893 114.554 0.013 0.000 2.906 103 T HA 0.767 5.117 4.350 0.000 0.000 0.295 103 T C -0.918 173.674 174.700 -0.181 0.000 1.061 103 T CA -0.845 61.254 62.100 -0.001 0.000 1.000 103 T CB 1.534 70.436 68.868 0.055 0.000 1.103 103 T HN 0.149 nan 8.240 nan 0.000 0.486 104 F N 0.274 120.239 119.950 0.026 0.000 2.507 104 F HA 0.713 5.240 4.527 0.000 0.000 0.327 104 F C 1.209 177.039 175.800 0.049 0.000 1.068 104 F CA -0.588 57.423 58.000 0.019 0.000 0.965 104 F CB 1.572 40.551 39.000 -0.034 0.000 1.192 104 F HN 0.996 nan 8.300 nan 0.000 0.476 105 G N -0.255 108.703 108.800 0.264 0.000 2.616 105 G HA2 0.347 4.307 3.960 0.000 0.000 0.268 105 G HA3 0.347 4.307 3.960 0.000 0.000 0.268 105 G C 0.524 175.609 174.900 0.309 0.000 1.213 105 G CA -0.143 45.083 45.100 0.210 0.000 0.926 105 G HN 0.725 nan 8.290 nan 0.000 0.523 106 S N -1.302 114.534 115.700 0.227 0.000 2.558 106 S HA 0.428 4.898 4.470 0.000 0.000 0.217 106 S C 1.168 175.891 174.600 0.205 0.000 0.975 106 S CA 0.562 58.900 58.200 0.230 0.000 0.912 106 S CB -0.436 62.849 63.200 0.143 0.000 0.776 106 S HN 2.344 nan 8.310 nan 0.000 0.526 107 G N -0.075 108.792 108.800 0.111 0.000 2.719 107 G HA2 0.002 3.962 3.960 0.000 0.000 0.686 107 G HA3 0.002 3.962 3.960 0.000 0.000 0.686 107 G C -0.678 174.191 174.900 -0.052 0.000 1.201 107 G CA -0.589 44.383 45.100 -0.213 0.000 0.768 107 G HN 0.369 nan 8.290 nan 0.000 0.629 108 T N 2.079 116.629 114.554 -0.007 0.000 2.791 108 T HA 0.486 4.836 4.350 0.000 0.000 0.288 108 T C 0.401 175.153 174.700 0.088 0.000 0.999 108 T CA -0.491 61.660 62.100 0.086 0.000 0.952 108 T CB 1.304 70.268 68.868 0.161 0.000 0.938 108 T HN 0.704 nan 8.240 nan 0.000 0.444 109 K N 4.666 125.099 120.400 0.056 0.000 2.285 109 K HA 0.365 4.685 4.320 0.000 0.000 0.286 109 K C -0.570 176.099 176.600 0.114 0.000 1.072 109 K CA -0.562 55.764 56.287 0.064 0.000 0.913 109 K CB 0.484 33.008 32.500 0.039 0.000 1.067 109 K HN 0.506 nan 8.250 nan 0.000 0.479 110 L N 5.225 126.553 121.223 0.175 0.000 2.264 110 L HA 0.275 4.615 4.340 0.000 0.000 0.289 110 L C -0.494 176.447 176.870 0.119 0.000 1.044 110 L CA -0.236 54.705 54.840 0.168 0.000 0.807 110 L CB 0.941 43.173 42.059 0.289 0.000 1.192 110 L HN 0.810 nan 8.230 nan 0.000 0.425 111 E N 5.138 125.393 120.200 0.091 0.000 2.221 111 E HA 0.487 4.837 4.350 0.000 0.000 0.268 111 E C -1.025 175.617 176.600 0.070 0.000 0.933 111 E CA -0.979 55.473 56.400 0.087 0.000 0.809 111 E CB 2.879 32.645 29.700 0.109 0.000 1.190 111 E HN 0.375 nan 8.360 nan 0.000 0.406 112 I N 2.093 122.695 120.570 0.054 0.000 2.378 112 I HA 0.242 4.412 4.170 0.000 0.000 0.291 112 I C 0.076 176.197 176.117 0.006 0.000 0.992 112 I CA -0.710 60.594 61.300 0.007 0.000 1.154 112 I CB 1.193 39.167 38.000 -0.044 0.000 1.315 112 I HN 0.312 nan 8.210 nan 0.000 0.448 113 K N 6.929 127.328 120.400 -0.002 0.000 2.174 113 K HA 0.633 4.953 4.320 0.000 0.000 0.275 113 K C -0.082 176.388 176.600 -0.216 0.000 1.015 113 K CA -0.571 55.711 56.287 -0.009 0.000 0.933 113 K CB 1.731 34.270 32.500 0.066 0.000 1.025 113 K HN 0.671 nan 8.250 nan 0.000 0.463 114 R N -0.325 119.874 120.500 -0.502 0.000 2.781 114 R HA 0.616 4.956 4.340 0.000 0.000 0.268 114 R C -1.293 174.809 176.300 -0.331 0.000 1.047 114 R CA -1.079 54.743 56.100 -0.463 0.000 0.925 114 R CB 0.622 30.583 30.300 -0.565 0.000 1.246 114 R HN 0.499 nan 8.270 nan 0.000 0.456 115 A N 0.946 123.672 122.820 -0.157 0.000 2.445 115 A HA 0.223 4.543 4.320 0.000 0.000 0.242 115 A C -0.561 177.104 177.584 0.135 0.000 1.075 115 A CA -0.238 51.805 52.037 0.011 0.000 0.777 115 A CB -0.127 18.881 19.000 0.012 0.000 1.013 115 A HN 0.643 nan 8.150 nan 0.000 0.493 116 D N 0.437 120.982 120.400 0.241 0.000 2.472 116 D HA 0.401 5.042 4.640 0.000 0.000 0.237 116 D C 0.150 176.593 176.300 0.239 0.000 1.141 116 D CA 1.545 55.736 54.000 0.318 0.000 0.875 116 D CB 0.785 41.742 40.800 0.261 0.000 1.192 116 D HN 0.754 nan 8.370 nan 0.000 0.450 117 A N 0.921 123.909 122.820 0.281 0.000 2.427 117 A HA 0.674 4.994 4.320 0.000 0.000 0.298 117 A C -0.508 177.223 177.584 0.245 0.000 1.036 117 A CA -0.681 51.488 52.037 0.220 0.000 0.701 117 A CB 1.548 20.666 19.000 0.197 0.000 1.250 117 A HN 0.543 nan 8.150 nan 0.000 0.412 118 A N 3.600 126.529 122.820 0.182 0.000 2.340 118 A HA 0.765 5.085 4.320 0.000 0.000 0.268 118 A C -2.176 175.521 177.584 0.188 0.000 1.100 118 A CA -1.365 50.768 52.037 0.160 0.000 0.803 118 A CB -0.260 18.801 19.000 0.103 0.000 1.043 118 A HN 0.623 nan 8.150 nan 0.000 0.488 119 P HA 0.213 nan 4.420 nan 0.000 0.274 119 P C -0.508 176.868 177.300 0.126 0.000 1.237 119 P CA 0.010 63.234 63.100 0.207 0.000 0.793 119 P CB 0.556 32.303 31.700 0.079 0.000 0.977 120 T N 1.108 115.746 114.554 0.140 0.000 2.753 120 T HA 0.330 4.680 4.350 0.000 0.000 0.297 120 T C 0.025 174.789 174.700 0.107 0.000 0.981 120 T CA -0.333 61.828 62.100 0.102 0.000 0.956 120 T CB 0.290 69.218 68.868 0.100 0.000 0.936 120 T HN 0.074 nan 8.240 nan 0.000 0.463 121 V N 3.416 123.368 119.914 0.064 0.000 2.472 121 V HA 0.631 4.751 4.120 0.000 0.000 0.290 121 V C 0.090 176.210 176.094 0.043 0.000 1.037 121 V CA -0.608 61.719 62.300 0.046 0.000 0.908 121 V CB 1.847 33.652 31.823 -0.029 0.000 0.985 121 V HN 0.907 nan 8.190 nan 0.000 0.454 122 S N 4.622 120.368 115.700 0.077 0.000 2.571 122 S HA 0.661 5.131 4.470 0.000 0.000 0.284 122 S C -0.739 173.779 174.600 -0.136 0.000 1.128 122 S CA -0.376 57.822 58.200 -0.003 0.000 0.970 122 S CB 1.764 65.110 63.200 0.245 0.000 1.039 122 S HN 0.681 nan 8.310 nan 0.000 0.485 123 I N 2.910 123.265 120.570 -0.358 0.000 2.530 123 I HA 0.676 4.846 4.170 0.000 0.000 0.297 123 I C -1.897 173.879 176.117 -0.568 0.000 1.011 123 I CA -1.068 60.097 61.300 -0.225 0.000 1.107 123 I CB 1.000 39.015 38.000 0.025 0.000 1.285 123 I HN 0.557 nan 8.210 nan 0.000 0.436 124 F N 6.817 126.774 119.950 0.013 0.000 2.539 124 F HA 0.551 5.078 4.527 0.000 0.000 0.318 124 F C -2.318 173.341 175.800 -0.235 0.000 1.135 124 F CA -2.186 55.736 58.000 -0.130 0.000 0.915 124 F CB 1.458 40.379 39.000 -0.132 0.000 1.176 124 F HN 0.259 nan 8.300 nan 0.000 0.440 125 P HA 0.197 nan 4.420 nan 0.000 0.272 125 P C -2.581 174.545 177.300 -0.291 0.000 1.240 125 P CA -1.176 61.536 63.100 -0.647 0.000 0.791 125 P CB -0.003 31.128 31.700 -0.948 0.000 0.978 126 P HA -0.019 nan 4.420 nan 0.000 0.266 126 P C 0.042 177.208 177.300 -0.224 0.000 1.195 126 P CA 0.270 63.158 63.100 -0.354 0.000 0.768 126 P CB 0.130 31.466 31.700 -0.607 0.000 0.838 127 S N 1.733 117.339 115.700 -0.156 0.000 2.552 127 S HA 0.018 4.488 4.470 0.000 0.000 0.289 127 S C 1.555 176.100 174.600 -0.092 0.000 1.304 127 S CA 0.267 58.406 58.200 -0.102 0.000 1.063 127 S CB -0.090 63.060 63.200 -0.083 0.000 0.848 127 S HN 0.491 nan 8.310 nan 0.000 0.499 128 S N 3.704 119.369 115.700 -0.058 0.000 2.402 128 S HA -0.115 4.355 4.470 0.000 0.000 0.229 128 S C 1.389 175.969 174.600 -0.032 0.000 1.021 128 S CA 1.123 59.302 58.200 -0.034 0.000 0.974 128 S CB -0.581 62.612 63.200 -0.013 0.000 0.800 128 S HN 0.877 nan 8.310 nan 0.000 0.484 129 E N 1.206 121.385 120.200 -0.035 0.000 2.110 129 E HA -0.200 4.150 4.350 0.000 0.000 0.193 129 E C 2.299 178.876 176.600 -0.038 0.000 0.988 129 E CA 1.131 57.512 56.400 -0.030 0.000 0.804 129 E CB -0.233 29.451 29.700 -0.028 0.000 0.745 129 E HN 0.717 nan 8.360 nan 0.000 0.458 130 Q N 0.844 120.611 119.800 -0.056 0.000 2.124 130 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 130 Q C 2.185 178.149 176.000 -0.061 0.000 0.977 130 Q CA 0.856 56.620 55.803 -0.065 0.000 0.850 130 Q CB 0.023 28.706 28.738 -0.093 0.000 0.901 130 Q HN 0.313 nan 8.270 nan 0.000 0.429 131 L N 0.510 121.696 121.223 -0.062 0.000 2.131 131 L HA -0.152 4.188 4.340 0.000 0.000 0.210 131 L C 2.658 179.518 176.870 -0.016 0.000 1.092 131 L CA 1.541 56.359 54.840 -0.038 0.000 0.759 131 L CB -0.876 41.173 42.059 -0.016 0.000 0.903 131 L HN 0.410 nan 8.230 nan 0.000 0.435 132 T N -3.495 111.049 114.554 -0.016 0.000 2.929 132 T HA -0.147 4.203 4.350 0.000 0.000 0.271 132 T C 1.803 176.496 174.700 -0.011 0.000 1.085 132 T CA 1.273 63.367 62.100 -0.009 0.000 1.125 132 T CB -0.369 68.494 68.868 -0.010 0.000 0.874 132 T HN 0.446 nan 8.240 nan 0.000 0.494 133 S N -0.112 115.577 115.700 -0.018 0.000 2.575 133 S HA 0.487 4.957 4.470 0.000 0.000 0.215 133 S C 1.853 176.443 174.600 -0.016 0.000 0.966 133 S CA 0.337 58.527 58.200 -0.017 0.000 0.911 133 S CB -0.367 62.819 63.200 -0.023 0.000 0.780 133 S HN 1.236 nan 8.310 nan 0.000 0.514 134 G N -0.032 108.759 108.800 -0.014 0.000 2.175 134 G HA2 -0.066 3.894 3.960 0.000 0.000 0.244 134 G HA3 -0.066 3.894 3.960 0.000 0.000 0.244 134 G C 0.310 175.201 174.900 -0.015 0.000 0.982 134 G CA -0.265 44.831 45.100 -0.007 0.000 0.641 134 G HN 1.145 nan 8.290 nan 0.000 0.527 135 G N -0.676 108.103 108.800 -0.035 0.000 2.432 135 G HA2 0.833 4.793 3.960 0.000 0.000 0.331 135 G HA3 0.833 4.793 3.960 0.000 0.000 0.331 135 G C -0.350 174.491 174.900 -0.099 0.000 1.170 135 G CA 0.065 45.132 45.100 -0.054 0.000 0.943 135 G HN 1.598 nan 8.290 nan 0.000 0.483 136 A N 0.937 123.677 122.820 -0.135 0.000 2.522 136 A HA 0.675 4.995 4.320 0.000 0.000 0.285 136 A C -0.176 177.241 177.584 -0.278 0.000 1.198 136 A CA -0.494 51.382 52.037 -0.269 0.000 0.742 136 A CB 1.077 19.866 19.000 -0.353 0.000 1.176 136 A HN 0.618 nan 8.150 nan 0.000 0.444 137 S N 1.510 117.057 115.700 -0.256 0.000 2.420 137 S HA 0.438 4.908 4.470 0.000 0.000 0.313 137 S C 0.067 174.519 174.600 -0.247 0.000 1.079 137 S CA -0.442 57.623 58.200 -0.226 0.000 1.104 137 S CB 1.015 64.123 63.200 -0.153 0.000 0.969 137 S HN 0.574 nan 8.310 nan 0.000 0.471 138 V N 4.480 124.222 119.914 -0.286 0.000 2.461 138 V HA 0.359 4.479 4.120 0.000 0.000 0.275 138 V C 0.150 176.226 176.094 -0.029 0.000 1.047 138 V CA -0.528 61.675 62.300 -0.162 0.000 0.955 138 V CB 0.965 32.680 31.823 -0.181 0.000 0.988 138 V HN 0.599 nan 8.190 nan 0.000 0.471 139 V N 4.211 124.205 119.914 0.133 0.000 2.581 139 V HA 0.501 4.621 4.120 0.000 0.000 0.303 139 V C -0.215 175.989 176.094 0.183 0.000 1.041 139 V CA -0.468 61.887 62.300 0.091 0.000 0.907 139 V CB 1.927 33.631 31.823 -0.198 0.000 0.994 139 V HN 1.029 nan 8.190 nan 0.000 0.442 140 c N 5.708 124.365 118.600 0.094 0.000 2.482 140 c HA 0.768 5.338 4.570 0.000 0.000 0.317 140 c C -1.086 172.912 174.090 -0.154 0.000 1.197 140 c CA -0.658 55.635 56.329 -0.060 0.000 1.432 140 c CB 0.326 42.725 42.510 -0.185 0.000 2.062 140 c HN 0.665 nan 8.230 nan 0.000 0.471 141 F N 5.628 125.680 119.950 0.170 0.000 2.436 141 F HA 0.695 5.222 4.527 0.000 0.000 0.340 141 F C -0.130 175.709 175.800 0.066 0.000 1.113 141 F CA -1.046 57.025 58.000 0.118 0.000 1.022 141 F CB 1.404 40.502 39.000 0.162 0.000 1.128 141 F HN 0.257 nan 8.300 nan 0.000 0.466 142 L N 4.033 125.404 121.223 0.247 0.000 2.366 142 L HA 0.375 4.715 4.340 0.000 0.000 0.266 142 L C -0.557 176.531 176.870 0.364 0.000 1.010 142 L CA -0.202 54.741 54.840 0.171 0.000 0.879 142 L CB 0.805 42.827 42.059 -0.062 0.000 1.228 142 L HN 0.525 nan 8.230 nan 0.000 0.439 143 N N 2.880 121.759 118.700 0.298 0.000 2.405 143 N HA 0.385 5.125 4.740 0.000 0.000 0.299 143 N C -0.554 175.095 175.510 0.232 0.000 1.075 143 N CA -0.804 52.386 53.050 0.233 0.000 0.884 143 N CB 0.881 39.444 38.487 0.125 0.000 1.194 143 N HN 0.476 nan 8.380 nan 0.000 0.491 144 N N 1.416 120.175 118.700 0.099 0.000 2.671 144 N HA -0.186 4.554 4.740 0.000 0.000 0.261 144 N C -1.342 174.249 175.510 0.135 0.000 1.053 144 N CA 0.851 53.922 53.050 0.034 0.000 0.732 144 N CB -1.088 37.425 38.487 0.043 0.000 0.887 144 N HN 0.396 nan 8.380 nan 0.000 0.546 145 F N -0.859 119.188 119.950 0.161 0.000 2.639 145 F HA 0.859 5.386 4.527 0.000 0.000 0.339 145 F C -0.495 175.486 175.800 0.303 0.000 1.071 145 F CA -1.292 56.815 58.000 0.178 0.000 0.994 145 F CB 1.171 40.242 39.000 0.120 0.000 1.341 145 F HN 0.040 nan 8.300 nan 0.000 0.498 146 Y N 1.103 121.623 120.300 0.366 0.000 2.465 146 Y HA 0.450 5.000 4.550 0.000 0.000 0.323 146 Y C -3.027 172.979 175.900 0.176 0.000 1.191 146 Y CA -1.949 56.313 58.100 0.271 0.000 1.082 146 Y CB 2.096 40.646 38.460 0.150 0.000 1.334 146 Y HN 0.550 nan 8.280 nan 0.000 0.449 147 P HA 0.155 nan 4.420 nan 0.000 0.289 147 P C -0.051 177.022 177.300 -0.380 0.000 1.299 147 P CA -0.145 62.331 63.100 -1.040 0.000 0.766 147 P CB 1.376 32.622 31.700 -0.756 0.000 1.226 148 K N -0.230 119.878 120.400 -0.486 0.000 2.057 148 K HA -0.113 4.207 4.320 0.000 0.000 0.207 148 K C 0.570 177.122 176.600 -0.080 0.000 1.049 148 K CA 1.247 57.236 56.287 -0.497 0.000 0.931 148 K CB -0.458 31.385 32.500 -1.095 0.000 0.714 148 K HN 0.554 nan 8.250 nan 0.000 0.440 149 D N 1.442 121.720 120.400 -0.204 0.000 2.374 149 D HA 0.036 4.676 4.640 0.000 0.000 0.240 149 D C -0.361 175.915 176.300 -0.040 0.000 1.229 149 D CA -0.011 53.937 54.000 -0.086 0.000 0.895 149 D CB 0.361 41.106 40.800 -0.093 0.000 1.046 149 D HN 0.185 nan 8.370 nan 0.000 0.498 150 I N 1.638 122.256 120.570 0.079 0.000 2.846 150 I HA 0.354 4.524 4.170 0.000 0.000 0.307 150 I C -1.051 175.091 176.117 0.042 0.000 1.053 150 I CA -1.165 60.096 61.300 -0.065 0.000 1.050 150 I CB 1.825 39.545 38.000 -0.466 0.000 1.239 150 I HN 0.178 nan 8.210 nan 0.000 0.439 151 N N 4.685 123.386 118.700 0.002 0.000 2.392 151 N HA 0.493 5.233 4.740 0.000 0.000 0.283 151 N C -1.490 173.984 175.510 -0.061 0.000 1.003 151 N CA -0.562 52.497 53.050 0.015 0.000 0.892 151 N CB 2.202 40.706 38.487 0.029 0.000 1.193 151 N HN 0.162 nan 8.380 nan 0.000 0.487 152 V N 1.876 121.755 119.914 -0.058 0.000 2.398 152 V HA 0.411 4.531 4.120 0.000 0.000 0.286 152 V C -0.039 176.000 176.094 -0.090 0.000 1.026 152 V CA -0.652 61.567 62.300 -0.136 0.000 0.868 152 V CB 1.230 32.954 31.823 -0.165 0.000 0.982 152 V HN 0.610 nan 8.190 nan 0.000 0.443 153 K N 3.725 124.027 120.400 -0.164 0.000 2.345 153 K HA 0.472 4.792 4.320 0.000 0.000 0.255 153 K C -1.705 174.789 176.600 -0.176 0.000 0.934 153 K CA -0.554 55.683 56.287 -0.082 0.000 0.801 153 K CB 1.433 33.902 32.500 -0.052 0.000 1.137 153 K HN 0.600 nan 8.250 nan 0.000 0.424 154 W N 3.416 124.707 121.300 -0.015 0.000 2.417 154 W HA 0.402 5.062 4.660 0.000 0.000 0.317 154 W C -0.238 176.259 176.519 -0.036 0.000 1.121 154 W CA -0.359 56.980 57.345 -0.010 0.000 1.208 154 W CB 1.422 30.892 29.460 0.016 0.000 1.253 154 W HN 0.316 nan 8.180 nan 0.000 0.533 155 K N 3.747 124.249 120.400 0.170 0.000 2.378 155 K HA 0.595 4.915 4.320 0.000 0.000 0.252 155 K C -1.064 175.515 176.600 -0.034 0.000 0.931 155 K CA -0.809 55.499 56.287 0.036 0.000 0.794 155 K CB 2.123 34.597 32.500 -0.044 0.000 1.181 155 K HN 0.320 nan 8.250 nan 0.000 0.425 156 I N 2.526 123.001 120.570 -0.158 0.000 2.389 156 I HA 0.145 4.315 4.170 0.000 0.000 0.288 156 I C -0.783 175.073 176.117 -0.436 0.000 0.999 156 I CA -0.503 60.549 61.300 -0.413 0.000 1.129 156 I CB 1.571 39.296 38.000 -0.458 0.000 1.288 156 I HN 0.647 nan 8.210 nan 0.000 0.444 157 D N 5.694 125.830 120.400 -0.439 0.000 2.956 157 D HA -0.132 4.508 4.640 0.000 0.000 0.240 157 D C 0.637 176.822 176.300 -0.191 0.000 1.141 157 D CA 1.588 55.417 54.000 -0.285 0.000 0.820 157 D CB -0.719 39.951 40.800 -0.218 0.000 0.988 157 D HN 1.093 nan 8.370 nan 0.000 0.417 158 G N 1.087 109.784 108.800 -0.172 0.000 2.261 158 G HA2 -0.095 3.865 3.960 0.000 0.000 0.220 158 G HA3 -0.095 3.865 3.960 0.000 0.000 0.220 158 G C 0.777 175.618 174.900 -0.099 0.000 0.572 158 G CA 1.171 46.199 45.100 -0.118 0.000 1.011 158 G HN 1.207 nan 8.290 nan 0.000 0.328 159 S N -0.156 115.488 115.700 -0.093 0.000 3.315 159 S HA -0.173 4.297 4.470 0.000 0.000 0.283 159 S C 0.538 175.095 174.600 -0.073 0.000 1.279 159 S CA 1.409 59.567 58.200 -0.070 0.000 0.984 159 S CB -0.847 62.320 63.200 -0.055 0.000 1.184 159 S HN 0.968 nan 8.310 nan 0.000 0.653 160 E N 1.737 121.876 120.200 -0.103 0.000 2.014 160 E HA 0.141 4.491 4.350 0.000 0.000 0.275 160 E C 0.469 177.029 176.600 -0.066 0.000 0.997 160 E CA -0.412 55.932 56.400 -0.093 0.000 0.804 160 E CB 0.628 30.252 29.700 -0.127 0.000 1.090 160 E HN 0.289 nan 8.360 nan 0.000 0.401 161 R N 3.057 123.539 120.500 -0.030 0.000 2.585 161 R HA -0.074 4.266 4.340 0.000 0.000 0.275 161 R C -0.279 176.035 176.300 0.024 0.000 1.018 161 R CA 0.479 56.586 56.100 0.011 0.000 1.072 161 R CB 0.532 30.840 30.300 0.014 0.000 0.953 161 R HN 0.382 nan 8.270 nan 0.000 0.419 162 Q N 2.312 122.158 119.800 0.077 0.000 2.387 162 Q HA 0.276 4.616 4.340 0.000 0.000 0.273 162 Q C -0.890 175.161 176.000 0.086 0.000 1.089 162 Q CA -0.573 55.268 55.803 0.062 0.000 0.824 162 Q CB 1.743 30.513 28.738 0.053 0.000 1.367 162 Q HN 0.652 nan 8.270 nan 0.000 0.443 163 N N 1.377 120.103 118.700 0.044 0.000 2.170 163 N HA 0.193 4.933 4.740 0.000 0.000 0.222 163 N C -0.353 175.163 175.510 0.010 0.000 1.218 163 N CA 0.456 53.533 53.050 0.045 0.000 0.889 163 N CB 1.386 39.901 38.487 0.046 0.000 1.083 163 N HN 0.715 nan 8.380 nan 0.000 0.520 164 G N 1.270 110.053 108.800 -0.029 0.000 3.401 164 G HA2 0.301 4.261 3.960 0.000 0.000 0.251 164 G HA3 0.301 4.261 3.960 0.000 0.000 0.251 164 G C 0.074 174.923 174.900 -0.084 0.000 0.960 164 G CA -0.018 45.057 45.100 -0.042 0.000 1.900 164 G HN -0.083 nan 8.290 nan 0.000 0.645 165 V N 1.278 121.157 119.914 -0.059 0.000 2.532 165 V HA 0.482 4.602 4.120 0.000 0.000 0.295 165 V C 0.111 176.216 176.094 0.018 0.000 1.041 165 V CA -0.647 61.620 62.300 -0.055 0.000 0.926 165 V CB 1.798 33.654 31.823 0.055 0.000 0.992 165 V HN 0.301 nan 8.190 nan 0.000 0.457 166 L N 4.683 125.920 121.223 0.023 0.000 2.356 166 L HA 0.545 4.885 4.340 0.000 0.000 0.277 166 L C -0.333 176.590 176.870 0.088 0.000 0.996 166 L CA -0.292 54.584 54.840 0.060 0.000 0.822 166 L CB 1.708 43.789 42.059 0.037 0.000 1.256 166 L HN 0.665 nan 8.230 nan 0.000 0.413 167 N N 1.293 120.064 118.700 0.118 0.000 2.361 167 N HA 0.556 5.296 4.740 0.000 0.000 0.302 167 N C -1.105 174.490 175.510 0.141 0.000 1.074 167 N CA -0.458 52.639 53.050 0.078 0.000 0.850 167 N CB 2.151 40.684 38.487 0.077 0.000 1.228 167 N HN 0.354 nan 8.380 nan 0.000 0.491 168 S N 1.572 117.300 115.700 0.048 0.000 2.668 168 S HA 0.323 4.793 4.470 0.000 0.000 0.277 168 S C -1.595 173.098 174.600 0.154 0.000 1.170 168 S CA -0.674 57.641 58.200 0.191 0.000 0.994 168 S CB 0.584 63.871 63.200 0.146 0.000 1.051 168 S HN 0.478 nan 8.310 nan 0.000 0.484 169 W N 3.996 125.373 121.300 0.129 0.000 2.417 169 W HA 0.286 4.946 4.660 0.000 0.000 0.317 169 W C 1.083 177.688 176.519 0.143 0.000 1.121 169 W CA -0.630 56.808 57.345 0.155 0.000 1.208 169 W CB 1.694 31.223 29.460 0.116 0.000 1.253 169 W HN 0.769 nan 8.180 nan 0.000 0.533 170 T N -0.592 114.163 114.554 0.334 0.000 2.726 170 T HA 0.054 4.404 4.350 0.000 0.000 0.294 170 T C 0.286 175.161 174.700 0.292 0.000 1.013 170 T CA -0.624 61.613 62.100 0.228 0.000 0.996 170 T CB 0.917 69.858 68.868 0.120 0.000 1.016 170 T HN 0.221 nan 8.240 nan 0.000 0.529 171 D N 0.579 121.078 120.400 0.165 0.000 2.363 171 D HA 0.114 4.754 4.640 0.000 0.000 0.240 171 D C 0.599 176.880 176.300 -0.031 0.000 1.236 171 D CA -0.110 53.965 54.000 0.124 0.000 0.927 171 D CB 0.345 41.176 40.800 0.052 0.000 1.150 171 D HN 0.556 nan 8.370 nan 0.000 0.458 172 Q N 0.318 119.996 119.800 -0.204 0.000 2.395 172 Q HA 0.011 4.351 4.340 0.000 0.000 0.271 172 Q C -0.488 175.364 176.000 -0.247 0.000 1.026 172 Q CA 0.288 55.791 55.803 -0.499 0.000 0.900 172 Q CB 0.547 29.044 28.738 -0.402 0.000 1.266 172 Q HN 0.315 nan 8.270 nan 0.000 0.430 173 D N -0.234 120.016 120.400 -0.250 0.000 2.389 173 D HA 0.017 4.657 4.640 0.000 0.000 0.247 173 D C 0.369 176.603 176.300 -0.109 0.000 1.128 173 D CA 0.270 54.184 54.000 -0.143 0.000 0.884 173 D CB 0.912 41.634 40.800 -0.131 0.000 1.194 173 D HN 0.345 nan 8.370 nan 0.000 0.441 174 S N 2.507 118.165 115.700 -0.069 0.000 2.423 174 S HA -0.127 4.343 4.470 0.000 0.000 0.231 174 S C 1.579 176.155 174.600 -0.040 0.000 1.014 174 S CA 0.770 58.944 58.200 -0.044 0.000 0.965 174 S CB -0.025 63.160 63.200 -0.026 0.000 0.785 174 S HN 0.516 nan 8.310 nan 0.000 0.495 175 K N 1.002 121.374 120.400 -0.047 0.000 2.141 175 K HA -0.043 4.277 4.320 0.000 0.000 0.202 175 K C 1.088 177.656 176.600 -0.054 0.000 1.045 175 K CA 1.446 57.709 56.287 -0.041 0.000 0.971 175 K CB 0.138 32.618 32.500 -0.034 0.000 0.795 175 K HN 0.307 nan 8.250 nan 0.000 0.459 176 D N -1.355 119.003 120.400 -0.070 0.000 2.433 176 D HA 0.077 4.717 4.640 0.000 0.000 0.211 176 D C -0.195 176.034 176.300 -0.120 0.000 1.114 176 D CA 0.169 54.121 54.000 -0.079 0.000 0.837 176 D CB 0.633 41.397 40.800 -0.059 0.000 0.984 176 D HN 0.072 nan 8.370 nan 0.000 0.505 177 S N -0.833 114.781 115.700 -0.143 0.000 3.380 177 S HA -0.200 4.270 4.470 0.000 0.000 0.300 177 S C 0.685 175.146 174.600 -0.232 0.000 1.255 177 S CA 1.134 59.215 58.200 -0.198 0.000 0.963 177 S CB -2.746 60.326 63.200 -0.214 0.000 1.106 177 S HN 0.846 nan 8.310 nan 0.000 0.629 178 T N -1.311 113.127 114.554 -0.193 0.000 2.824 178 T HA 0.698 5.048 4.350 0.000 0.000 0.277 178 T C -0.123 174.331 174.700 -0.409 0.000 0.975 178 T CA -0.510 61.493 62.100 -0.161 0.000 0.966 178 T CB 0.745 69.561 68.868 -0.087 0.000 1.054 178 T HN 0.178 nan 8.240 nan 0.000 0.533 179 Y N -0.818 119.278 120.300 -0.340 0.000 2.567 179 Y HA 0.647 5.197 4.550 0.000 0.000 0.333 179 Y C 0.593 176.076 175.900 -0.694 0.000 1.106 179 Y CA -0.754 57.080 58.100 -0.443 0.000 1.157 179 Y CB 2.506 40.645 38.460 -0.535 0.000 1.277 179 Y HN 0.768 nan 8.280 nan 0.000 0.490 180 S N 2.603 118.220 115.700 -0.139 0.000 2.599 180 S HA 0.732 5.202 4.470 0.000 0.000 0.287 180 S C -1.438 173.240 174.600 0.129 0.000 1.105 180 S CA -0.845 57.361 58.200 0.009 0.000 0.899 180 S CB 2.009 65.225 63.200 0.026 0.000 1.100 180 S HN 0.595 nan 8.310 nan 0.000 0.482 181 M N 1.990 121.703 119.600 0.187 0.000 2.414 181 M HA 0.442 4.922 4.480 0.000 0.000 0.287 181 M C -1.769 174.559 176.300 0.046 0.000 1.181 181 M CA -0.306 54.954 55.300 -0.066 0.000 0.933 181 M CB 2.043 34.291 32.600 -0.587 0.000 1.732 181 M HN 0.653 nan 8.290 nan 0.000 0.486 182 S N 1.859 117.592 115.700 0.056 0.000 2.489 182 S HA 0.646 5.116 4.470 0.000 0.000 0.291 182 S C -0.937 173.691 174.600 0.047 0.000 1.151 182 S CA -0.260 58.053 58.200 0.188 0.000 1.082 182 S CB 1.140 64.499 63.200 0.265 0.000 1.019 182 S HN 0.660 nan 8.310 nan 0.000 0.492 183 S N 3.218 118.970 115.700 0.088 0.000 2.552 183 S HA 0.649 5.119 4.470 0.000 0.000 0.314 183 S C -1.035 173.756 174.600 0.318 0.000 1.099 183 S CA -0.460 57.859 58.200 0.198 0.000 1.070 183 S CB 0.917 64.268 63.200 0.251 0.000 0.998 183 S HN 0.717 nan 8.310 nan 0.000 0.474 184 T N 5.627 120.280 114.554 0.164 0.000 2.809 184 T HA 0.392 4.742 4.350 0.000 0.000 0.284 184 T C -0.821 173.750 174.700 -0.215 0.000 0.992 184 T CA -0.476 61.624 62.100 -0.001 0.000 0.957 184 T CB 0.981 69.833 68.868 -0.025 0.000 0.942 184 T HN 0.625 nan 8.240 nan 0.000 0.439 185 L N 3.987 124.875 121.223 -0.560 0.000 2.262 185 L HA 0.471 4.811 4.340 0.000 0.000 0.288 185 L C -0.532 176.092 176.870 -0.411 0.000 1.035 185 L CA -0.255 54.154 54.840 -0.719 0.000 0.820 185 L CB 0.714 41.910 42.059 -1.439 0.000 1.204 185 L HN 0.631 nan 8.230 nan 0.000 0.424 186 T N 6.170 120.574 114.554 -0.250 0.000 2.779 186 T HA 0.592 4.942 4.350 0.000 0.000 0.280 186 T C -0.034 174.598 174.700 -0.113 0.000 0.987 186 T CA -0.279 61.719 62.100 -0.170 0.000 0.966 186 T CB 1.359 70.156 68.868 -0.118 0.000 0.933 186 T HN 0.411 nan 8.240 nan 0.000 0.442 187 L N 1.684 122.856 121.223 -0.086 0.000 2.230 187 L HA 0.672 5.012 4.340 0.000 0.000 0.255 187 L C 0.925 177.794 176.870 -0.002 0.000 1.039 187 L CA -1.406 53.427 54.840 -0.012 0.000 0.846 187 L CB 1.653 43.753 42.059 0.068 0.000 1.419 187 L HN 0.605 nan 8.230 nan 0.000 0.435 188 T N -3.281 111.293 114.554 0.033 0.000 2.828 188 T HA 0.128 4.478 4.350 0.000 0.000 0.290 188 T C 0.794 175.538 174.700 0.073 0.000 1.019 188 T CA -0.537 61.582 62.100 0.032 0.000 1.031 188 T CB 1.353 70.242 68.868 0.034 0.000 1.001 188 T HN 0.721 nan 8.240 nan 0.000 0.531 189 K N 0.332 120.768 120.400 0.061 0.000 2.057 189 K HA -0.186 4.134 4.320 0.000 0.000 0.207 189 K C 1.322 178.008 176.600 0.143 0.000 1.049 189 K CA 1.809 58.164 56.287 0.113 0.000 0.931 189 K CB -0.349 32.191 32.500 0.067 0.000 0.714 189 K HN 0.606 nan 8.250 nan 0.000 0.440 190 D N 0.812 121.263 120.400 0.085 0.000 2.117 190 D HA -0.173 4.467 4.640 0.000 0.000 0.197 190 D C 1.804 178.144 176.300 0.065 0.000 0.987 190 D CA 1.081 55.117 54.000 0.060 0.000 0.829 190 D CB -0.083 40.737 40.800 0.034 0.000 0.961 190 D HN 0.434 nan 8.370 nan 0.000 0.460 191 E N -0.652 119.604 120.200 0.093 0.000 2.106 191 E HA -0.199 4.151 4.350 0.000 0.000 0.192 191 E C 2.015 178.734 176.600 0.197 0.000 0.984 191 E CA 0.444 56.915 56.400 0.118 0.000 0.806 191 E CB -0.072 29.707 29.700 0.131 0.000 0.750 191 E HN 0.278 nan 8.360 nan 0.000 0.458 192 Y N 1.683 122.050 120.300 0.111 0.000 2.181 192 Y HA -0.153 4.397 4.550 0.000 0.000 0.288 192 Y C 1.502 177.518 175.900 0.194 0.000 1.146 192 Y CA 1.808 60.005 58.100 0.163 0.000 1.164 192 Y CB 0.022 38.495 38.460 0.022 0.000 0.982 192 Y HN 0.017 nan 8.280 nan 0.000 0.515 193 E N -0.258 119.929 120.200 -0.021 0.000 2.502 193 E HA -0.035 4.315 4.350 0.000 0.000 0.194 193 E C 1.692 178.218 176.600 -0.122 0.000 1.062 193 E CA -0.014 56.319 56.400 -0.112 0.000 0.867 193 E CB 0.037 29.740 29.700 0.005 0.000 0.888 193 E HN 0.500 nan 8.360 nan 0.000 0.510 194 R N -0.230 120.177 120.500 -0.155 0.000 2.297 194 R HA 0.116 4.456 4.340 0.000 0.000 0.197 194 R C 0.084 176.034 176.300 -0.584 0.000 0.943 194 R CA 0.389 56.293 56.100 -0.327 0.000 1.038 194 R CB 0.270 30.346 30.300 -0.373 0.000 0.957 194 R HN 0.201 nan 8.270 nan 0.000 0.484 195 H N -1.808 117.219 119.070 -0.072 0.000 2.865 195 H HA 0.221 4.777 4.556 0.000 0.000 0.372 195 H C 0.334 175.577 175.328 -0.141 0.000 1.173 195 H CA -0.706 55.258 56.048 -0.141 0.000 1.147 195 H CB 1.971 31.579 29.762 -0.257 0.000 1.805 195 H HN -0.145 nan 8.280 nan 0.000 0.553 196 N N 0.237 118.915 118.700 -0.037 0.000 2.511 196 N HA -0.034 4.706 4.740 0.000 0.000 0.190 196 N C 0.025 175.483 175.510 -0.086 0.000 1.037 196 N CA 0.290 53.321 53.050 -0.031 0.000 0.895 196 N CB 0.497 38.969 38.487 -0.025 0.000 1.149 196 N HN 0.342 nan 8.380 nan 0.000 0.437 197 S N -0.192 115.358 115.700 -0.251 0.000 2.480 197 S HA 0.372 4.842 4.470 0.000 0.000 0.286 197 S C -1.556 172.681 174.600 -0.604 0.000 1.180 197 S CA -0.541 57.473 58.200 -0.311 0.000 1.075 197 S CB 0.276 63.352 63.200 -0.207 0.000 0.996 197 S HN 0.227 nan 8.310 nan 0.000 0.487 198 Y N 2.406 122.427 120.300 -0.465 0.000 2.338 198 Y HA 0.461 5.011 4.550 0.000 0.000 0.333 198 Y C 0.570 176.289 175.900 -0.302 0.000 0.968 198 Y CA -0.594 57.268 58.100 -0.396 0.000 1.123 198 Y CB 2.189 40.269 38.460 -0.633 0.000 1.165 198 Y HN 0.749 nan 8.280 nan 0.000 0.452 199 T N 0.264 114.820 114.554 0.003 0.000 2.893 199 T HA 0.534 4.884 4.350 0.000 0.000 0.293 199 T C -1.215 173.369 174.700 -0.194 0.000 1.027 199 T CA -0.739 61.315 62.100 -0.077 0.000 0.988 199 T CB 1.328 70.132 68.868 -0.106 0.000 1.043 199 T HN 0.750 nan 8.240 nan 0.000 0.461 200 c N 3.556 121.927 118.600 -0.381 0.000 2.319 200 c HA 0.716 5.286 4.570 0.000 0.000 0.323 200 c C -0.420 173.426 174.090 -0.407 0.000 1.277 200 c CA -0.233 55.669 56.329 -0.711 0.000 1.517 200 c CB -0.397 41.606 42.510 -0.844 0.000 2.206 200 c HN 1.043 nan 8.230 nan 0.000 0.486 201 E N 3.354 123.336 120.200 -0.363 0.000 2.210 201 E HA 0.642 4.992 4.350 0.000 0.000 0.266 201 E C -0.816 175.659 176.600 -0.208 0.000 0.883 201 E CA -0.338 55.929 56.400 -0.223 0.000 0.761 201 E CB 2.012 31.619 29.700 -0.155 0.000 1.156 201 E HN 0.851 nan 8.360 nan 0.000 0.412 202 A N 2.369 125.090 122.820 -0.165 0.000 2.303 202 A HA 0.664 4.984 4.320 0.000 0.000 0.320 202 A C -0.247 177.278 177.584 -0.098 0.000 1.192 202 A CA -0.500 51.442 52.037 -0.158 0.000 0.821 202 A CB 0.789 19.679 19.000 -0.182 0.000 1.188 202 A HN 0.579 nan 8.150 nan 0.000 0.492 203 T N -0.676 113.835 114.554 -0.072 0.000 2.901 203 T HA 0.692 5.042 4.350 0.000 0.000 0.293 203 T C -0.874 173.857 174.700 0.052 0.000 1.084 203 T CA -0.556 61.533 62.100 -0.018 0.000 1.008 203 T CB 1.647 70.502 68.868 -0.021 0.000 1.170 203 T HN 0.852 nan 8.240 nan 0.000 0.509 204 H N 0.981 120.024 119.070 -0.046 0.000 3.275 204 H HA 0.276 4.832 4.556 0.000 0.000 0.326 204 H C -0.675 174.646 175.328 -0.013 0.000 1.096 204 H CA -0.693 55.337 56.048 -0.030 0.000 1.579 204 H CB 0.878 30.625 29.762 -0.025 0.000 1.834 204 H HN 0.770 nan 8.280 nan 0.000 0.510 205 K N 3.428 123.684 120.400 -0.240 0.000 4.889 205 K HA -0.183 4.137 4.320 0.000 0.000 0.283 205 K C -1.199 175.260 176.600 -0.236 0.000 0.677 205 K CA 1.666 57.808 56.287 -0.242 0.000 0.756 205 K CB -1.011 31.329 32.500 -0.267 0.000 2.093 205 K HN 0.769 nan 8.250 nan 0.000 0.371 206 T N -1.699 112.780 114.554 -0.126 0.000 2.816 206 T HA 0.342 4.692 4.350 0.000 0.000 0.299 206 T C 0.415 175.085 174.700 -0.048 0.000 1.230 206 T CA -0.401 61.649 62.100 -0.083 0.000 1.007 206 T CB 1.579 70.415 68.868 -0.053 0.000 1.289 206 T HN 0.045 nan 8.240 nan 0.000 0.508 207 S N -0.255 115.425 115.700 -0.034 0.000 2.486 207 S HA 0.145 4.615 4.470 0.000 0.000 0.220 207 S C 0.741 175.331 174.600 -0.017 0.000 1.011 207 S CA 0.086 58.273 58.200 -0.023 0.000 0.921 207 S CB -0.465 62.724 63.200 -0.018 0.000 0.785 207 S HN 0.823 nan 8.310 nan 0.000 0.517 208 T N 3.080 117.626 114.554 -0.014 0.000 2.902 208 T HA 0.178 4.529 4.350 0.000 0.000 0.301 208 T C 0.209 174.903 174.700 -0.010 0.000 1.012 208 T CA -0.041 62.055 62.100 -0.006 0.000 1.151 208 T CB 0.859 69.730 68.868 0.005 0.000 0.946 208 T HN 0.264 nan 8.240 nan 0.000 0.542 209 S N 4.980 120.674 115.700 -0.010 0.000 2.568 209 S HA 0.202 4.672 4.470 0.000 0.000 0.282 209 S C -1.692 172.897 174.600 -0.018 0.000 1.338 209 S CA -1.114 57.076 58.200 -0.016 0.000 1.045 209 S CB -0.232 62.959 63.200 -0.015 0.000 0.873 209 S HN 0.593 nan 8.310 nan 0.000 0.516 210 P HA 0.190 nan 4.420 nan 0.000 0.269 210 P C -0.609 176.666 177.300 -0.040 0.000 1.215 210 P CA -0.201 62.875 63.100 -0.040 0.000 0.780 210 P CB 0.284 31.952 31.700 -0.054 0.000 0.898 211 I N 1.432 121.974 120.570 -0.048 0.000 2.352 211 I HA 0.131 4.301 4.170 0.000 0.000 0.290 211 I C 0.099 176.173 176.117 -0.073 0.000 1.036 211 I CA -0.424 60.848 61.300 -0.047 0.000 1.336 211 I CB 0.808 38.786 38.000 -0.037 0.000 1.407 211 I HN -0.016 nan 8.210 nan 0.000 0.497 212 V N 7.215 127.090 119.914 -0.066 0.000 2.495 212 V HA 0.514 4.634 4.120 0.000 0.000 0.298 212 V C -0.091 175.957 176.094 -0.077 0.000 1.031 212 V CA -0.824 61.425 62.300 -0.085 0.000 0.871 212 V CB 1.747 33.527 31.823 -0.072 0.000 0.988 212 V HN 0.533 nan 8.190 nan 0.000 0.432 213 K N 2.412 122.753 120.400 -0.099 0.000 2.427 213 K HA 0.813 5.133 4.320 0.000 0.000 0.252 213 K C -0.927 175.639 176.600 -0.057 0.000 0.931 213 K CA -0.474 55.771 56.287 -0.070 0.000 0.793 213 K CB 2.357 34.811 32.500 -0.078 0.000 1.211 213 K HN 0.707 nan 8.250 nan 0.000 0.426 214 S N 0.984 116.681 115.700 -0.005 0.000 2.651 214 S HA 0.804 5.274 4.470 0.000 0.000 0.279 214 S C -1.413 173.270 174.600 0.138 0.000 1.148 214 S CA -0.835 57.369 58.200 0.007 0.000 0.837 214 S CB 1.227 64.404 63.200 -0.039 0.000 1.138 214 S HN 0.513 nan 8.310 nan 0.000 0.478 215 F N -0.547 119.453 119.950 0.083 0.000 2.668 215 F HA 0.726 5.253 4.527 0.000 0.000 0.309 215 F C -1.354 174.528 175.800 0.135 0.000 1.117 215 F CA -0.916 57.137 58.000 0.088 0.000 0.951 215 F CB 1.059 40.110 39.000 0.085 0.000 1.323 215 F HN 0.322 nan 8.300 nan 0.000 0.451 216 N N 1.493 120.377 118.700 0.307 0.000 2.284 216 N HA 0.384 5.124 4.740 0.000 0.000 0.300 216 N C 0.241 175.953 175.510 0.336 0.000 1.047 216 N CA -0.775 52.391 53.050 0.193 0.000 0.821 216 N CB 2.624 41.174 38.487 0.104 0.000 1.337 216 N HN 0.719 nan 8.380 nan 0.000 0.482 217 R N 0.684 121.355 120.500 0.286 0.000 2.189 217 R HA -0.082 4.258 4.340 0.000 0.000 0.223 217 R C 0.827 177.209 176.300 0.136 0.000 1.092 217 R CA 0.926 57.170 56.100 0.240 0.000 0.989 217 R CB -0.076 30.309 30.300 0.142 0.000 0.876 217 R HN 0.549 nan 8.270 nan 0.000 0.457 218 N N 0.925 119.684 118.700 0.098 0.000 2.501 218 N HA -0.098 4.642 4.740 0.000 0.000 0.195 218 N C 0.745 176.294 175.510 0.066 0.000 1.213 218 N CA 0.541 53.629 53.050 0.064 0.000 0.864 218 N CB 0.049 38.559 38.487 0.039 0.000 0.999 218 N HN 0.187 nan 8.380 nan 0.000 0.454 219 E N -0.256 119.998 120.200 0.091 0.000 2.347 219 E HA 0.004 4.354 4.350 0.000 0.000 0.196 219 E C 0.233 176.868 176.600 0.058 0.000 1.008 219 E CA 0.201 56.645 56.400 0.074 0.000 0.852 219 E CB 0.083 29.835 29.700 0.088 0.000 0.783 219 E HN 0.389 nan 8.360 nan 0.000 0.505 220 C N 0.000 119.338 119.300 0.063 0.000 2.653 220 C HA 0.000 4.460 4.460 0.000 0.000 0.325 220 C CA 0.000 59.047 59.018 0.048 0.000 1.963 220 C CB 0.000 27.771 27.740 0.052 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568