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 1z7q_1_b DATA FIRST_RESID 1 DATA SEQUENCE TQQPIVTGTS VISMKYDNGV IIAADNLGSY GSLLRFNGVE RLIPVGDNTV DATA SEQUENCE VGISGDISDM QHIERLLKDL VTENAYDNPL ADAEEALEPS YIFEYLATVM DATA SEQUENCE YQRRSKMNPL WNAIIVAGVQ SNGDQFLRYV NLLGVTYSSP TLATGFGAHM DATA SEQUENCE ANPLLRKVVD RESDIPKTTV QVAEEAIVNA MRVLYYRDAR SSRNFSLAII DATA SEQUENCE DKNTGLTFKK NLQVENMKWD FAKDIKGYGT QKI 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.778 174.700 0.131 0.000 1.109 1 T CA 0.000 62.172 62.100 0.120 0.000 1.349 1 T CB 0.000 68.928 68.868 0.101 0.000 0.612 2 Q N -0.223 119.685 119.800 0.180 0.000 3.041 2 Q HA 0.523 4.863 4.340 -0.000 0.000 0.331 2 Q C -2.187 173.757 176.000 -0.094 0.000 0.822 2 Q CA -1.120 54.724 55.803 0.067 0.000 0.881 2 Q CB 1.384 30.178 28.738 0.095 0.000 1.442 2 Q HN 0.638 nan 8.270 nan 0.000 0.483 3 Q N 0.629 120.263 119.800 -0.276 0.000 2.379 3 Q HA 0.560 4.900 4.340 -0.000 0.000 0.278 3 Q C -2.672 172.984 176.000 -0.573 0.000 1.068 3 Q CA -1.992 53.461 55.803 -0.583 0.000 0.816 3 Q CB 2.803 31.335 28.738 -0.344 0.000 1.387 3 Q HN 0.588 nan 8.270 nan 0.000 0.413 4 P HA 0.207 nan 4.420 nan 0.000 0.284 4 P C -0.058 177.067 177.300 -0.293 0.000 1.253 4 P CA -0.350 62.453 63.100 -0.494 0.000 0.800 4 P CB 1.337 32.654 31.700 -0.638 0.000 0.961 5 I N 1.351 121.829 120.570 -0.154 0.000 3.325 5 I HA 0.065 4.235 4.170 -0.000 0.000 0.237 5 I C 0.899 176.989 176.117 -0.046 0.000 1.068 5 I CA 0.449 61.679 61.300 -0.116 0.000 1.511 5 I CB -0.843 37.150 38.000 -0.013 0.000 1.409 5 I HN 0.042 nan 8.210 nan 0.000 0.464 6 V N 2.888 122.845 119.914 0.071 0.000 2.498 6 V HA 0.419 4.539 4.120 -0.000 0.000 0.279 6 V C 0.151 176.295 176.094 0.083 0.000 1.048 6 V CA -0.200 62.187 62.300 0.145 0.000 0.967 6 V CB 0.673 32.588 31.823 0.153 0.000 0.988 6 V HN 0.653 nan 8.190 nan 0.000 0.473 7 T N 1.194 115.809 114.554 0.102 0.000 2.971 7 T HA 0.669 5.019 4.350 -0.000 0.000 0.304 7 T C -0.139 174.628 174.700 0.112 0.000 1.038 7 T CA -0.309 61.847 62.100 0.092 0.000 1.007 7 T CB 1.493 70.406 68.868 0.075 0.000 1.055 7 T HN 0.964 nan 8.240 nan 0.000 0.451 8 G N 1.287 110.152 108.800 0.109 0.000 2.395 8 G HA2 0.494 4.453 3.960 -0.000 0.000 0.283 8 G HA3 0.494 4.453 3.960 -0.000 0.000 0.283 8 G C 0.355 175.332 174.900 0.128 0.000 1.178 8 G CA -0.127 45.041 45.100 0.114 0.000 0.837 8 G HN 0.982 nan 8.290 nan 0.000 0.518 9 T N 0.843 115.478 114.554 0.134 0.000 4.536 9 T HA 0.273 4.622 4.350 -0.000 0.000 0.337 9 T C 1.528 176.323 174.700 0.159 0.000 1.148 9 T CA 0.290 62.487 62.100 0.161 0.000 0.923 9 T CB -0.174 68.777 68.868 0.138 0.000 1.977 9 T HN 0.468 nan 8.240 nan 0.000 0.477 10 S N -0.587 115.217 115.700 0.173 0.000 2.580 10 S HA 0.414 4.883 4.470 -0.000 0.000 0.261 10 S C -0.716 173.947 174.600 0.105 0.000 1.366 10 S CA -0.554 57.739 58.200 0.155 0.000 0.996 10 S CB 0.665 63.966 63.200 0.168 0.000 0.902 10 S HN 0.570 nan 8.310 nan 0.000 0.566 11 V N 2.355 122.324 119.914 0.093 0.000 2.707 11 V HA 0.259 4.378 4.120 -0.000 0.000 0.271 11 V C -0.252 175.887 176.094 0.076 0.000 1.013 11 V CA -0.517 61.828 62.300 0.074 0.000 0.908 11 V CB 0.735 32.596 31.823 0.062 0.000 1.051 11 V HN 0.802 nan 8.190 nan 0.000 0.476 12 I N 2.792 123.399 120.570 0.062 0.000 2.677 12 I HA 0.992 5.162 4.170 -0.000 0.000 0.305 12 I C 0.096 176.254 176.117 0.067 0.000 0.988 12 I CA 0.183 61.520 61.300 0.062 0.000 1.260 12 I CB 2.065 40.085 38.000 0.034 0.000 1.410 12 I HN 0.705 nan 8.210 nan 0.000 0.523 13 S N 6.127 121.872 115.700 0.075 0.000 2.578 13 S HA 0.697 5.167 4.470 -0.000 0.000 0.272 13 S C -0.797 173.852 174.600 0.081 0.000 1.145 13 S CA -0.855 57.395 58.200 0.083 0.000 0.835 13 S CB 1.614 64.868 63.200 0.090 0.000 1.104 13 S HN 1.198 nan 8.310 nan 0.000 0.458 14 M N -0.016 119.640 119.600 0.093 0.000 2.773 14 M HA 0.658 5.137 4.480 -0.000 0.000 0.270 14 M C -2.364 174.003 176.300 0.111 0.000 1.238 14 M CA -0.847 54.506 55.300 0.089 0.000 0.832 14 M CB 1.714 34.366 32.600 0.087 0.000 1.672 14 M HN 0.651 nan 8.290 nan 0.000 0.480 15 K N 0.749 121.199 120.400 0.083 0.000 2.166 15 K HA 0.795 5.114 4.320 -0.000 0.000 0.245 15 K C -1.584 175.099 176.600 0.138 0.000 0.967 15 K CA -0.571 55.740 56.287 0.040 0.000 0.863 15 K CB 1.770 34.252 32.500 -0.029 0.000 1.107 15 K HN 0.694 nan 8.250 nan 0.000 0.436 16 Y N -2.255 118.055 120.300 0.016 0.000 2.829 16 Y HA 0.245 4.795 4.550 -0.000 0.000 0.322 16 Y C 0.406 176.313 175.900 0.012 0.000 1.357 16 Y CA -1.215 56.893 58.100 0.013 0.000 1.081 16 Y CB -0.016 38.454 38.460 0.017 0.000 1.339 16 Y HN 0.637 nan 8.280 nan 0.000 0.469 17 D N -0.042 120.496 120.400 0.231 0.000 2.149 17 D HA -0.223 4.417 4.640 -0.000 0.000 0.194 17 D C 0.491 176.803 176.300 0.020 0.000 1.001 17 D CA 2.387 56.452 54.000 0.109 0.000 0.849 17 D CB -0.448 40.433 40.800 0.135 0.000 0.939 17 D HN 0.738 nan 8.370 nan 0.000 0.449 18 N N -0.949 117.789 118.700 0.064 0.000 2.220 18 N HA 0.355 5.095 4.740 -0.000 0.000 0.195 18 N C 0.620 175.908 175.510 -0.369 0.000 1.123 18 N CA 0.261 53.288 53.050 -0.037 0.000 0.874 18 N CB 1.260 39.860 38.487 0.190 0.000 0.995 18 N HN 0.309 nan 8.380 nan 0.000 0.498 19 G N 0.180 108.208 108.800 -1.287 0.000 2.435 19 G HA2 0.404 4.363 3.960 -0.000 0.000 0.296 19 G HA3 0.404 4.363 3.960 -0.000 0.000 0.296 19 G C -1.832 172.328 174.900 -1.234 0.000 1.240 19 G CA -0.317 44.127 45.100 -1.094 0.000 0.872 19 G HN 0.033 nan 8.290 nan 0.000 0.480 20 V N -1.873 117.806 119.914 -0.392 0.000 3.040 20 V HA 0.898 5.018 4.120 -0.000 0.000 0.312 20 V C -0.444 175.786 176.094 0.227 0.000 1.115 20 V CA -1.109 61.179 62.300 -0.019 0.000 0.998 20 V CB 1.655 33.472 31.823 -0.010 0.000 1.042 20 V HN 0.834 nan 8.190 nan 0.000 0.433 21 I N 2.322 123.028 120.570 0.227 0.000 2.910 21 I HA 0.692 4.862 4.170 -0.000 0.000 0.310 21 I C -0.843 175.358 176.117 0.139 0.000 1.043 21 I CA -1.002 60.415 61.300 0.195 0.000 1.053 21 I CB 2.286 40.393 38.000 0.178 0.000 1.242 21 I HN 0.771 nan 8.210 nan 0.000 0.452 22 I N 2.525 123.176 120.570 0.135 0.000 2.724 22 I HA 0.532 4.702 4.170 -0.000 0.000 0.284 22 I C -1.405 174.793 176.117 0.136 0.000 1.388 22 I CA -0.020 61.351 61.300 0.119 0.000 1.081 22 I CB 1.199 39.266 38.000 0.111 0.000 1.368 22 I HN 0.729 nan 8.210 nan 0.000 0.429 23 A N 5.500 128.384 122.820 0.106 0.000 2.344 23 A HA 1.062 5.382 4.320 -0.000 0.000 0.307 23 A C -0.872 176.765 177.584 0.089 0.000 1.151 23 A CA -0.098 52.007 52.037 0.113 0.000 0.842 23 A CB 1.930 20.945 19.000 0.026 0.000 1.350 23 A HN 1.688 nan 8.150 nan 0.000 0.459 24 A N 1.423 124.308 122.820 0.108 0.000 2.246 24 A HA 0.487 4.807 4.320 -0.000 0.000 0.302 24 A C -0.634 177.049 177.584 0.164 0.000 0.999 24 A CA -0.136 51.964 52.037 0.104 0.000 0.998 24 A CB -0.561 18.507 19.000 0.113 0.000 1.183 24 A HN 1.579 nan 8.150 nan 0.000 0.351 25 D N 1.820 122.309 120.400 0.147 0.000 2.208 25 D HA -0.050 4.590 4.640 -0.000 0.000 0.234 25 D C 0.348 176.757 176.300 0.181 0.000 1.377 25 D CA 0.491 54.620 54.000 0.216 0.000 0.913 25 D CB 0.524 41.431 40.800 0.177 0.000 1.260 25 D HN 0.302 nan 8.370 nan 0.000 0.517 26 N N -1.358 117.443 118.700 0.169 0.000 2.200 26 N HA 0.116 4.856 4.740 -0.000 0.000 0.224 26 N C -0.474 175.121 175.510 0.141 0.000 1.179 26 N CA -0.404 52.730 53.050 0.141 0.000 0.877 26 N CB 0.247 38.806 38.487 0.120 0.000 1.072 26 N HN 0.318 nan 8.380 nan 0.000 0.519 27 L N 1.056 122.369 121.223 0.149 0.000 2.349 27 L HA 0.536 4.875 4.340 -0.000 0.000 0.275 27 L C 0.530 177.497 176.870 0.162 0.000 1.115 27 L CA -0.236 54.700 54.840 0.161 0.000 0.820 27 L CB 0.910 43.060 42.059 0.152 0.000 1.135 27 L HN 0.059 nan 8.230 nan 0.000 0.445 28 G N 3.316 112.240 108.800 0.207 0.000 3.678 28 G HA2 0.388 4.348 3.960 -0.000 0.000 0.344 28 G HA3 0.388 4.348 3.960 -0.000 0.000 0.344 28 G C -0.315 174.744 174.900 0.264 0.000 1.450 28 G CA -0.320 44.901 45.100 0.201 0.000 1.078 28 G HN 0.716 nan 8.290 nan 0.000 0.474 29 S N 0.484 116.305 115.700 0.201 0.000 2.566 29 S HA 0.053 4.523 4.470 -0.000 0.000 0.280 29 S C -0.435 174.317 174.600 0.254 0.000 1.343 29 S CA 0.330 58.649 58.200 0.199 0.000 1.036 29 S CB 0.708 63.988 63.200 0.133 0.000 0.866 29 S HN 0.611 nan 8.310 nan 0.000 0.526 30 Y N 1.470 121.829 120.300 0.100 0.000 2.584 30 Y HA 0.479 5.029 4.550 -0.000 0.000 0.358 30 Y C 0.666 176.593 175.900 0.045 0.000 1.028 30 Y CA 0.554 58.703 58.100 0.081 0.000 1.148 30 Y CB -0.398 38.121 38.460 0.097 0.000 1.126 30 Y HN 0.989 nan 8.280 nan 0.000 0.658 31 G N 1.521 110.270 108.800 -0.086 0.000 2.536 31 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.277 31 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.277 31 G C 0.984 175.889 174.900 0.008 0.000 1.155 31 G CA 0.342 45.383 45.100 -0.098 0.000 0.960 31 G HN 0.716 nan 8.290 nan 0.000 0.544 32 S N -0.602 115.109 115.700 0.019 0.000 2.496 32 S HA 0.310 4.780 4.470 -0.000 0.000 0.224 32 S C 1.162 175.802 174.600 0.066 0.000 0.996 32 S CA 1.167 59.390 58.200 0.039 0.000 0.927 32 S CB -0.314 62.902 63.200 0.027 0.000 0.774 32 S HN 1.088 nan 8.310 nan 0.000 0.524 33 L N 2.366 123.657 121.223 0.112 0.000 2.417 33 L HA 0.376 4.716 4.340 -0.000 0.000 0.268 33 L C -0.532 176.415 176.870 0.128 0.000 1.158 33 L CA -0.015 54.900 54.840 0.126 0.000 0.819 33 L CB 0.806 42.983 42.059 0.195 0.000 1.112 33 L HN 0.100 nan 8.230 nan 0.000 0.458 34 L N 5.605 126.874 121.223 0.077 0.000 2.959 34 L HA 0.335 4.675 4.340 -0.000 0.000 0.236 34 L C 1.203 178.085 176.870 0.021 0.000 1.296 34 L CA 0.277 55.164 54.840 0.079 0.000 1.047 34 L CB -0.707 41.391 42.059 0.065 0.000 1.395 34 L HN 0.754 nan 8.230 nan 0.000 0.492 35 R N 0.090 120.580 120.500 -0.016 0.000 2.369 35 R HA 0.060 4.399 4.340 -0.000 0.000 0.200 35 R C -0.658 175.235 176.300 -0.679 0.000 1.046 35 R CA 0.700 56.611 56.100 -0.316 0.000 1.057 35 R CB 0.094 30.145 30.300 -0.414 0.000 0.888 35 R HN 0.108 nan 8.270 nan 0.000 0.474 36 F N -3.172 116.802 119.950 0.039 0.000 2.668 36 F HA 0.289 4.816 4.527 -0.000 0.000 0.309 36 F C 0.152 175.982 175.800 0.049 0.000 1.117 36 F CA -0.967 57.057 58.000 0.039 0.000 0.951 36 F CB 1.991 41.019 39.000 0.045 0.000 1.323 36 F HN -0.236 nan 8.300 nan 0.000 0.451 37 N N -0.688 118.176 118.700 0.274 0.000 2.268 37 N HA 0.128 4.867 4.740 -0.000 0.000 0.256 37 N C 1.079 176.677 175.510 0.146 0.000 1.090 37 N CA 0.336 53.488 53.050 0.170 0.000 0.806 37 N CB 0.561 39.113 38.487 0.108 0.000 1.644 37 N HN 0.708 nan 8.380 nan 0.000 0.544 38 G N 1.319 110.210 108.800 0.152 0.000 3.356 38 G HA2 0.224 4.184 3.960 -0.000 0.000 0.239 38 G HA3 0.224 4.184 3.960 -0.000 0.000 0.239 38 G C -0.402 174.554 174.900 0.094 0.000 1.252 38 G CA 0.111 45.276 45.100 0.108 0.000 1.611 38 G HN 0.009 nan 8.290 nan 0.000 0.580 39 V N 0.304 120.277 119.914 0.100 0.000 2.370 39 V HA 0.326 4.445 4.120 -0.000 0.000 0.279 39 V C -0.285 175.859 176.094 0.083 0.000 1.029 39 V CA -1.029 61.311 62.300 0.067 0.000 0.870 39 V CB 1.541 33.404 31.823 0.067 0.000 0.984 39 V HN 0.286 nan 8.190 nan 0.000 0.451 40 E N 4.030 124.278 120.200 0.080 0.000 2.109 40 E HA 0.397 4.747 4.350 -0.000 0.000 0.278 40 E C 0.570 177.233 176.600 0.104 0.000 0.954 40 E CA -0.288 56.181 56.400 0.116 0.000 0.779 40 E CB 1.039 30.826 29.700 0.145 0.000 1.093 40 E HN 0.491 nan 8.360 nan 0.000 0.401 41 R N 3.675 124.247 120.500 0.120 0.000 2.362 41 R HA 0.220 4.559 4.340 -0.000 0.000 0.227 41 R C -0.139 176.222 176.300 0.101 0.000 0.905 41 R CA -0.264 55.896 56.100 0.099 0.000 1.067 41 R CB 0.469 30.828 30.300 0.099 0.000 1.078 41 R HN 0.315 nan 8.270 nan 0.000 0.516 42 L N 2.264 123.572 121.223 0.141 0.000 2.272 42 L HA 0.416 4.756 4.340 -0.000 0.000 0.284 42 L C -0.198 176.671 176.870 -0.002 0.000 1.045 42 L CA -0.219 54.690 54.840 0.114 0.000 0.842 42 L CB 1.054 43.274 42.059 0.268 0.000 1.224 42 L HN 0.051 nan 8.230 nan 0.000 0.430 43 I N 6.700 127.245 120.570 -0.042 0.000 2.337 43 I HA 0.255 4.425 4.170 -0.000 0.000 0.285 43 I C -1.931 174.102 176.117 -0.141 0.000 1.041 43 I CA -1.585 59.662 61.300 -0.089 0.000 1.199 43 I CB 1.664 39.641 38.000 -0.039 0.000 1.370 43 I HN 0.297 nan 8.210 nan 0.000 0.470 44 P HA 0.207 nan 4.420 nan 0.000 0.276 44 P C -0.730 176.482 177.300 -0.145 0.000 1.244 44 P CA -0.204 62.759 63.100 -0.228 0.000 0.801 44 P CB 2.218 33.703 31.700 -0.357 0.000 1.006 45 V N 1.686 121.532 119.914 -0.113 0.000 2.569 45 V HA 0.570 4.689 4.120 -0.000 0.000 0.301 45 V C 0.766 176.805 176.094 -0.091 0.000 1.044 45 V CA 0.511 62.757 62.300 -0.089 0.000 0.874 45 V CB 0.733 32.513 31.823 -0.071 0.000 1.002 45 V HN 1.129 nan 8.190 nan 0.000 0.424 46 G N 4.809 113.560 108.800 -0.083 0.000 2.539 46 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.256 46 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.256 46 G C 0.006 174.860 174.900 -0.077 0.000 1.233 46 G CA 0.443 45.495 45.100 -0.079 0.000 0.936 46 G HN 0.664 nan 8.290 nan 0.000 0.571 47 D N 0.927 121.284 120.400 -0.072 0.000 2.469 47 D HA 0.131 4.771 4.640 -0.000 0.000 0.215 47 D C 1.501 177.767 176.300 -0.057 0.000 1.154 47 D CA 0.667 54.633 54.000 -0.058 0.000 0.832 47 D CB -0.110 40.664 40.800 -0.044 0.000 1.008 47 D HN 0.691 nan 8.370 nan 0.000 0.506 48 N N -0.756 117.900 118.700 -0.075 0.000 2.143 48 N HA 0.015 4.754 4.740 -0.000 0.000 0.222 48 N C -0.128 175.334 175.510 -0.080 0.000 1.264 48 N CA -0.216 52.790 53.050 -0.073 0.000 0.897 48 N CB 0.891 39.323 38.487 -0.091 0.000 1.092 48 N HN -0.249 nan 8.380 nan 0.000 0.516 49 T N 0.423 114.924 114.554 -0.088 0.000 2.901 49 T HA 0.566 4.916 4.350 -0.000 0.000 0.293 49 T C -1.069 173.585 174.700 -0.078 0.000 1.084 49 T CA -0.541 61.508 62.100 -0.085 0.000 1.008 49 T CB 2.915 71.717 68.868 -0.110 0.000 1.170 49 T HN -0.119 nan 8.240 nan 0.000 0.509 50 V N 1.577 121.459 119.914 -0.053 0.000 2.932 50 V HA 0.651 4.771 4.120 -0.000 0.000 0.307 50 V C -1.020 175.068 176.094 -0.011 0.000 1.147 50 V CA -0.911 61.355 62.300 -0.057 0.000 0.951 50 V CB 2.249 34.043 31.823 -0.048 0.000 1.031 50 V HN 0.897 nan 8.190 nan 0.000 0.426 51 V N 0.958 120.865 119.914 -0.012 0.000 2.349 51 V HA 0.893 5.013 4.120 -0.000 0.000 0.284 51 V C 0.349 176.460 176.094 0.027 0.000 1.014 51 V CA -0.333 61.980 62.300 0.023 0.000 0.826 51 V CB 1.270 33.108 31.823 0.025 0.000 1.009 51 V HN 0.986 nan 8.190 nan 0.000 0.431 52 G N 5.490 114.315 108.800 0.043 0.000 2.351 52 G HA2 0.625 4.585 3.960 -0.000 0.000 0.287 52 G HA3 0.625 4.585 3.960 -0.000 0.000 0.287 52 G C -0.512 174.406 174.900 0.030 0.000 1.159 52 G CA -0.475 44.655 45.100 0.050 0.000 0.929 52 G HN 0.787 nan 8.290 nan 0.000 0.435 53 I N 1.379 121.971 120.570 0.036 0.000 2.460 53 I HA 0.464 4.633 4.170 -0.000 0.000 0.298 53 I C 0.276 176.418 176.117 0.042 0.000 0.989 53 I CA -0.539 60.777 61.300 0.026 0.000 1.173 53 I CB 2.208 40.225 38.000 0.029 0.000 1.338 53 I HN 0.476 nan 8.210 nan 0.000 0.456 54 S N 2.967 118.688 115.700 0.034 0.000 2.599 54 S HA 0.927 5.397 4.470 -0.000 0.000 0.294 54 S C -0.213 174.441 174.600 0.091 0.000 1.094 54 S CA 0.337 58.576 58.200 0.066 0.000 0.931 54 S CB 1.702 64.938 63.200 0.060 0.000 1.093 54 S HN 1.168 nan 8.310 nan 0.000 0.488 55 G N 2.692 111.568 108.800 0.126 0.000 2.472 55 G HA2 -0.090 3.869 3.960 -0.000 0.000 0.205 55 G HA3 -0.090 3.869 3.960 -0.000 0.000 0.205 55 G C -0.770 174.214 174.900 0.140 0.000 1.270 55 G CA -0.181 45.023 45.100 0.173 0.000 0.974 55 G HN 0.882 nan 8.290 nan 0.000 0.542 56 D N 0.683 121.182 120.400 0.165 0.000 2.531 56 D HA 0.072 4.712 4.640 -0.000 0.000 0.239 56 D C 1.758 178.110 176.300 0.086 0.000 1.144 56 D CA -0.135 53.927 54.000 0.102 0.000 0.869 56 D CB 0.374 41.246 40.800 0.121 0.000 1.160 56 D HN 0.289 nan 8.370 nan 0.000 0.484 57 I N 3.127 123.730 120.570 0.055 0.000 2.406 57 I HA -0.226 3.944 4.170 -0.000 0.000 0.249 57 I C 2.529 178.664 176.117 0.029 0.000 1.122 57 I CA 0.819 62.137 61.300 0.030 0.000 1.431 57 I CB -1.368 36.623 38.000 -0.016 0.000 1.087 57 I HN 0.479 nan 8.210 nan 0.000 0.424 58 S N 0.421 116.140 115.700 0.032 0.000 2.400 58 S HA -0.194 4.276 4.470 -0.000 0.000 0.232 58 S C 1.529 176.174 174.600 0.075 0.000 1.025 58 S CA 1.356 59.579 58.200 0.038 0.000 0.993 58 S CB -0.396 62.823 63.200 0.031 0.000 0.808 58 S HN 0.394 nan 8.310 nan 0.000 0.478 59 D N 0.934 121.388 120.400 0.091 0.000 2.234 59 D HA 0.057 4.697 4.640 -0.000 0.000 0.205 59 D C 1.808 178.191 176.300 0.138 0.000 0.962 59 D CA 0.933 55.011 54.000 0.131 0.000 0.855 59 D CB -0.226 40.652 40.800 0.131 0.000 0.951 59 D HN 0.538 nan 8.370 nan 0.000 0.500 60 M N 0.425 120.081 119.600 0.093 0.000 2.099 60 M HA -0.171 4.309 4.480 -0.000 0.000 0.262 60 M C 1.946 178.280 176.300 0.056 0.000 1.067 60 M CA 1.415 56.754 55.300 0.066 0.000 1.124 60 M CB 0.066 32.696 32.600 0.050 0.000 1.353 60 M HN -0.195 nan 8.290 nan 0.000 0.410 61 Q N -0.968 118.866 119.800 0.056 0.000 2.234 61 Q HA -0.265 4.075 4.340 -0.000 0.000 0.206 61 Q C 1.915 177.958 176.000 0.071 0.000 0.980 61 Q CA 1.918 57.748 55.803 0.045 0.000 0.869 61 Q CB -0.325 28.433 28.738 0.032 0.000 0.912 61 Q HN 0.701 nan 8.270 nan 0.000 0.436 62 H N 0.331 119.412 119.070 0.018 0.000 2.333 62 H HA -0.039 4.516 4.556 -0.000 0.000 0.302 62 H C 1.690 177.036 175.328 0.030 0.000 1.075 62 H CA 1.574 57.636 56.048 0.023 0.000 1.348 62 H CB -0.061 29.716 29.762 0.025 0.000 1.393 62 H HN 0.142 nan 8.280 nan 0.000 0.509 63 I N 0.403 120.899 120.570 -0.123 0.000 2.127 63 I HA -0.260 3.910 4.170 -0.000 0.000 0.241 63 I C 2.548 178.598 176.117 -0.113 0.000 1.075 63 I CA 1.776 62.986 61.300 -0.149 0.000 1.334 63 I CB -0.482 37.503 38.000 -0.025 0.000 1.040 63 I HN 0.418 nan 8.210 nan 0.000 0.405 64 E N 1.071 121.238 120.200 -0.055 0.000 2.086 64 E HA -0.356 3.994 4.350 -0.000 0.000 0.205 64 E C 2.353 178.920 176.600 -0.054 0.000 1.027 64 E CA 2.004 58.382 56.400 -0.038 0.000 0.830 64 E CB -0.120 29.570 29.700 -0.017 0.000 0.751 64 E HN 0.269 nan 8.360 nan 0.000 0.456 65 R N 0.215 120.673 120.500 -0.070 0.000 2.094 65 R HA -0.193 4.147 4.340 -0.000 0.000 0.239 65 R C 2.581 178.832 176.300 -0.081 0.000 1.137 65 R CA 1.796 57.858 56.100 -0.063 0.000 0.943 65 R CB -0.396 29.871 30.300 -0.054 0.000 0.850 65 R HN 0.261 nan 8.270 nan 0.000 0.433 66 L N 0.649 121.784 121.223 -0.147 0.000 2.043 66 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 66 L C 2.552 179.397 176.870 -0.040 0.000 1.075 66 L CA 1.482 56.272 54.840 -0.084 0.000 0.752 66 L CB -0.549 41.470 42.059 -0.067 0.000 0.891 66 L HN 0.386 nan 8.230 nan 0.000 0.432 67 L N -0.470 120.733 121.223 -0.034 0.000 2.027 67 L HA -0.239 4.100 4.340 -0.000 0.000 0.206 67 L C 2.705 179.543 176.870 -0.053 0.000 1.074 67 L CA 1.302 56.120 54.840 -0.036 0.000 0.745 67 L CB -0.426 41.620 42.059 -0.022 0.000 0.898 67 L HN 0.233 nan 8.230 nan 0.000 0.433 68 K N 0.108 120.482 120.400 -0.043 0.000 2.009 68 K HA -0.215 4.105 4.320 -0.000 0.000 0.210 68 K C 1.669 178.249 176.600 -0.032 0.000 1.049 68 K CA 1.935 58.201 56.287 -0.036 0.000 0.929 68 K CB -0.063 32.421 32.500 -0.026 0.000 0.714 68 K HN 0.318 nan 8.250 nan 0.000 0.440 69 D N 0.648 121.030 120.400 -0.030 0.000 2.263 69 D HA -0.156 4.484 4.640 -0.000 0.000 0.208 69 D C 1.803 178.079 176.300 -0.040 0.000 0.971 69 D CA 0.634 54.625 54.000 -0.015 0.000 0.867 69 D CB -0.022 40.772 40.800 -0.010 0.000 0.929 69 D HN 0.141 nan 8.370 nan 0.000 0.492 70 L N 0.517 121.683 121.223 -0.095 0.000 2.109 70 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 70 L C 2.161 178.979 176.870 -0.087 0.000 1.086 70 L CA 0.971 55.713 54.840 -0.163 0.000 0.760 70 L CB -0.050 41.842 42.059 -0.278 0.000 0.910 70 L HN -0.173 nan 8.230 nan 0.000 0.437 71 V N -0.824 119.054 119.914 -0.059 0.000 2.239 71 V HA -0.261 3.858 4.120 -0.000 0.000 0.242 71 V C 2.618 178.708 176.094 -0.007 0.000 1.038 71 V CA 2.030 64.307 62.300 -0.038 0.000 1.002 71 V CB -1.427 30.370 31.823 -0.044 0.000 0.641 71 V HN 0.697 nan 8.190 nan 0.000 0.449 72 T N -1.425 113.130 114.554 0.002 0.000 2.969 72 T HA -0.279 4.071 4.350 -0.000 0.000 0.271 72 T C 1.536 176.313 174.700 0.128 0.000 1.127 72 T CA 2.209 64.318 62.100 0.015 0.000 1.102 72 T CB -0.291 68.589 68.868 0.020 0.000 0.855 72 T HN 0.624 nan 8.240 nan 0.000 0.536 73 E N 0.481 120.779 120.200 0.164 0.000 2.201 73 E HA 0.090 4.440 4.350 -0.000 0.000 0.193 73 E C 2.126 178.852 176.600 0.209 0.000 0.957 73 E CA 0.235 56.815 56.400 0.300 0.000 0.858 73 E CB -0.134 29.611 29.700 0.074 0.000 0.816 73 E HN 0.475 nan 8.360 nan 0.000 0.475 74 N N 0.417 119.166 118.700 0.082 0.000 2.364 74 N HA -0.114 4.626 4.740 -0.000 0.000 0.183 74 N C 1.361 176.911 175.510 0.066 0.000 1.022 74 N CA 1.288 54.370 53.050 0.053 0.000 0.883 74 N CB -0.031 38.467 38.487 0.017 0.000 0.965 74 N HN 0.239 nan 8.380 nan 0.000 0.438 75 A N -0.547 122.311 122.820 0.063 0.000 1.874 75 A HA -0.018 4.302 4.320 -0.000 0.000 0.214 75 A C 0.298 177.916 177.584 0.056 0.000 1.189 75 A CA 0.183 52.230 52.037 0.017 0.000 0.615 75 A CB -1.035 17.933 19.000 -0.055 0.000 0.830 75 A HN 0.365 nan 8.150 nan 0.000 0.443 76 Y N 2.338 122.626 120.300 -0.019 0.000 2.759 76 Y HA -0.087 4.463 4.550 -0.000 0.000 0.397 76 Y C 0.039 175.932 175.900 -0.012 0.000 1.338 76 Y CA 1.261 59.351 58.100 -0.016 0.000 1.731 76 Y CB -0.762 37.687 38.460 -0.018 0.000 1.189 76 Y HN 0.464 nan 8.280 nan 0.000 0.495 77 D N 2.315 122.789 120.400 0.123 0.000 2.718 77 D HA -0.269 4.371 4.640 -0.000 0.000 0.242 77 D C -0.758 175.574 176.300 0.052 0.000 1.123 77 D CA 0.957 55.002 54.000 0.075 0.000 0.690 77 D CB -1.074 39.773 40.800 0.079 0.000 1.059 77 D HN 0.662 nan 8.370 nan 0.000 0.429 78 N N -0.106 118.615 118.700 0.036 0.000 2.747 78 N HA 0.192 4.931 4.740 -0.000 0.000 0.262 78 N C -1.961 173.556 175.510 0.011 0.000 1.261 78 N CA -1.028 52.038 53.050 0.026 0.000 0.809 78 N CB 1.441 39.948 38.487 0.034 0.000 1.450 78 N HN -0.249 nan 8.380 nan 0.000 0.560 79 P HA -0.031 nan 4.420 nan 0.000 0.223 79 P C 0.522 177.820 177.300 -0.004 0.000 1.151 79 P CA 0.644 63.743 63.100 -0.002 0.000 0.787 79 P CB 0.397 32.096 31.700 -0.000 0.000 0.788 80 L N -0.354 120.869 121.223 -0.000 0.000 2.627 80 L HA 0.247 4.587 4.340 -0.000 0.000 0.232 80 L C 2.231 179.096 176.870 -0.008 0.000 1.150 80 L CA 0.218 55.056 54.840 -0.003 0.000 0.917 80 L CB -1.424 40.636 42.059 0.002 0.000 1.104 80 L HN -0.135 nan 8.230 nan 0.000 0.445 81 A N 0.529 123.344 122.820 -0.008 0.000 2.325 81 A HA -0.171 4.148 4.320 -0.000 0.000 0.212 81 A C 1.243 178.811 177.584 -0.026 0.000 1.222 81 A CA 1.777 53.805 52.037 -0.014 0.000 0.718 81 A CB -0.655 18.337 19.000 -0.015 0.000 0.764 81 A HN 0.639 nan 8.150 nan 0.000 0.503 82 D N -3.978 116.406 120.400 -0.027 0.000 2.497 82 D HA 0.422 5.062 4.640 -0.000 0.000 0.256 82 D C 0.694 176.974 176.300 -0.032 0.000 1.273 82 D CA 0.733 54.713 54.000 -0.033 0.000 0.812 82 D CB -0.312 40.470 40.800 -0.029 0.000 1.190 82 D HN 0.311 nan 8.370 nan 0.000 0.524 83 A N 1.444 124.248 122.820 -0.028 0.000 2.290 83 A HA 0.333 4.653 4.320 -0.000 0.000 0.204 83 A C 1.471 179.039 177.584 -0.027 0.000 2.001 83 A CA 0.251 52.273 52.037 -0.026 0.000 1.643 83 A CB 0.112 19.102 19.000 -0.017 0.000 1.293 83 A HN -0.081 nan 8.150 nan 0.000 0.474 84 E N 0.301 120.492 120.200 -0.015 0.000 2.051 84 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 84 E C 0.235 176.832 176.600 -0.005 0.000 0.991 84 E CA 1.444 57.840 56.400 -0.008 0.000 0.799 84 E CB 0.052 29.753 29.700 0.002 0.000 0.748 84 E HN 0.524 nan 8.360 nan 0.000 0.449 85 E N -0.129 120.072 120.200 0.002 0.000 2.373 85 E HA 0.435 4.785 4.350 -0.000 0.000 0.233 85 E C -1.596 175.003 176.600 -0.002 0.000 1.035 85 E CA -0.307 56.105 56.400 0.020 0.000 0.930 85 E CB 1.035 30.758 29.700 0.037 0.000 1.278 85 E HN 0.205 nan 8.360 nan 0.000 0.452 86 A N 2.822 125.613 122.820 -0.049 0.000 2.398 86 A HA 0.432 4.752 4.320 -0.000 0.000 0.301 86 A C -0.543 176.937 177.584 -0.173 0.000 1.041 86 A CA -0.788 51.202 52.037 -0.078 0.000 0.711 86 A CB 0.750 19.706 19.000 -0.074 0.000 1.240 86 A HN 0.492 nan 8.150 nan 0.000 0.420 87 L N 2.750 123.883 121.223 -0.150 0.000 2.862 87 L HA -0.120 4.220 4.340 -0.000 0.000 0.297 87 L C 0.639 177.274 176.870 -0.391 0.000 1.190 87 L CA 0.678 55.375 54.840 -0.238 0.000 0.902 87 L CB -0.124 41.868 42.059 -0.112 0.000 1.236 87 L HN 0.674 nan 8.230 nan 0.000 0.485 88 E N 5.425 125.192 120.200 -0.721 0.000 2.239 88 E HA 0.247 4.597 4.350 -0.000 0.000 0.261 88 E C -1.697 174.676 176.600 -0.379 0.000 1.016 88 E CA -1.808 54.235 56.400 -0.595 0.000 0.882 88 E CB 1.025 30.215 29.700 -0.849 0.000 1.190 88 E HN 0.282 nan 8.360 nan 0.000 0.415 89 P HA -0.141 nan 4.420 nan 0.000 0.216 89 P C 1.420 178.356 177.300 -0.606 0.000 1.153 89 P CA 1.692 64.489 63.100 -0.506 0.000 0.844 89 P CB 0.123 31.413 31.700 -0.682 0.000 0.787 90 S N -2.228 113.118 115.700 -0.590 0.000 2.442 90 S HA -0.204 4.266 4.470 -0.000 0.000 0.236 90 S C 1.733 176.488 174.600 0.259 0.000 1.007 90 S CA 1.098 59.206 58.200 -0.153 0.000 0.965 90 S CB -1.511 61.801 63.200 0.185 0.000 0.773 90 S HN 0.038 nan 8.310 nan 0.000 0.504 91 Y N 1.568 121.835 120.300 -0.055 0.000 2.176 91 Y HA 0.286 4.836 4.550 -0.000 0.000 0.291 91 Y C 2.361 178.288 175.900 0.045 0.000 1.122 91 Y CA -0.647 57.458 58.100 0.008 0.000 1.128 91 Y CB -1.043 37.402 38.460 -0.026 0.000 1.005 91 Y HN 0.217 nan 8.280 nan 0.000 0.509 92 I N -0.824 119.856 120.570 0.185 0.000 2.091 92 I HA -0.391 3.779 4.170 -0.000 0.000 0.239 92 I C 2.372 178.613 176.117 0.206 0.000 1.061 92 I CA 2.035 63.421 61.300 0.144 0.000 1.317 92 I CB -0.624 37.403 38.000 0.045 0.000 1.031 92 I HN 0.112 nan 8.210 nan 0.000 0.401 93 F N 1.924 121.889 119.950 0.025 0.000 2.095 93 F HA -0.291 4.235 4.527 -0.000 0.000 0.298 93 F C 2.480 178.341 175.800 0.101 0.000 1.104 93 F CA 2.158 60.198 58.000 0.067 0.000 1.232 93 F CB -0.228 38.829 39.000 0.096 0.000 0.987 93 F HN 0.003 nan 8.300 nan 0.000 0.475 94 E N -0.241 120.075 120.200 0.194 0.000 2.058 94 E HA -0.316 4.034 4.350 -0.000 0.000 0.194 94 E C 2.115 178.688 176.600 -0.045 0.000 0.997 94 E CA 2.022 58.462 56.400 0.066 0.000 0.801 94 E CB -1.026 28.760 29.700 0.143 0.000 0.746 94 E HN 0.624 nan 8.360 nan 0.000 0.450 95 Y N 0.553 120.815 120.300 -0.064 0.000 2.145 95 Y HA -0.178 4.372 4.550 -0.000 0.000 0.286 95 Y C 1.985 177.820 175.900 -0.108 0.000 1.145 95 Y CA 1.806 59.866 58.100 -0.067 0.000 1.148 95 Y CB -0.380 38.062 38.460 -0.030 0.000 0.981 95 Y HN 0.054 nan 8.280 nan 0.000 0.507 96 L N -0.110 120.968 121.223 -0.242 0.000 1.970 96 L HA -0.271 4.068 4.340 -0.000 0.000 0.212 96 L C 2.836 179.459 176.870 -0.412 0.000 1.071 96 L CA 1.561 56.186 54.840 -0.358 0.000 0.751 96 L CB -1.356 40.592 42.059 -0.185 0.000 0.889 96 L HN 0.419 nan 8.230 nan 0.000 0.432 97 A N -0.489 122.026 122.820 -0.509 0.000 1.903 97 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 97 A C 2.295 179.728 177.584 -0.252 0.000 1.191 97 A CA 2.626 54.408 52.037 -0.426 0.000 0.638 97 A CB -1.091 17.569 19.000 -0.566 0.000 0.823 97 A HN 0.442 nan 8.150 nan 0.000 0.451 98 T N -0.120 114.280 114.554 -0.257 0.000 2.544 98 T HA -0.217 4.133 4.350 -0.000 0.000 0.264 98 T C 1.911 176.518 174.700 -0.155 0.000 1.096 98 T CA 2.387 64.384 62.100 -0.172 0.000 1.181 98 T CB -0.818 67.945 68.868 -0.174 0.000 0.864 98 T HN 0.226 nan 8.240 nan 0.000 0.415 99 V N 2.123 121.857 119.914 -0.300 0.000 2.233 99 V HA -0.314 3.806 4.120 -0.000 0.000 0.252 99 V C 2.667 178.686 176.094 -0.125 0.000 1.063 99 V CA 2.089 64.248 62.300 -0.235 0.000 1.032 99 V CB -0.798 30.816 31.823 -0.348 0.000 0.645 99 V HN 0.448 nan 8.190 nan 0.000 0.446 100 M N -1.220 118.299 119.600 -0.135 0.000 2.113 100 M HA -0.275 4.204 4.480 -0.000 0.000 0.255 100 M C 2.202 178.483 176.300 -0.032 0.000 1.073 100 M CA 2.388 57.640 55.300 -0.080 0.000 1.091 100 M CB -1.290 31.255 32.600 -0.091 0.000 1.309 100 M HN 0.520 nan 8.290 nan 0.000 0.407 101 Y N 1.059 121.284 120.300 -0.124 0.000 2.070 101 Y HA -0.284 4.266 4.550 -0.000 0.000 0.279 101 Y C 2.757 178.608 175.900 -0.081 0.000 1.134 101 Y CA 2.480 60.524 58.100 -0.094 0.000 1.113 101 Y CB -0.862 37.545 38.460 -0.088 0.000 0.981 101 Y HN 0.321 nan 8.280 nan 0.000 0.487 102 Q N 0.270 120.103 119.800 0.055 0.000 2.207 102 Q HA -0.328 4.011 4.340 -0.000 0.000 0.215 102 Q C 2.171 178.104 176.000 -0.113 0.000 1.006 102 Q CA 2.281 58.068 55.803 -0.026 0.000 0.903 102 Q CB -0.142 28.591 28.738 -0.008 0.000 0.947 102 Q HN 0.415 nan 8.270 nan 0.000 0.414 103 R N 0.130 120.567 120.500 -0.106 0.000 2.061 103 R HA -0.150 4.190 4.340 -0.000 0.000 0.230 103 R C 2.467 178.678 176.300 -0.147 0.000 1.140 103 R CA 1.962 58.000 56.100 -0.104 0.000 0.940 103 R CB -0.883 29.373 30.300 -0.073 0.000 0.839 103 R HN 0.471 nan 8.270 nan 0.000 0.429 104 R N 0.601 120.983 120.500 -0.197 0.000 2.117 104 R HA -0.035 4.305 4.340 -0.000 0.000 0.243 104 R C 1.867 178.018 176.300 -0.248 0.000 1.143 104 R CA 2.200 58.169 56.100 -0.219 0.000 0.968 104 R CB -0.892 29.259 30.300 -0.249 0.000 0.863 104 R HN -0.047 nan 8.270 nan 0.000 0.444 105 S N 0.173 115.660 115.700 -0.354 0.000 2.584 105 S HA 0.016 4.486 4.470 -0.000 0.000 0.240 105 S C 0.720 175.220 174.600 -0.166 0.000 0.975 105 S CA 1.121 59.133 58.200 -0.313 0.000 0.949 105 S CB -0.025 62.925 63.200 -0.417 0.000 0.761 105 S HN 0.440 nan 8.310 nan 0.000 0.536 106 K N 0.378 120.698 120.400 -0.132 0.000 2.478 106 K HA 0.309 4.628 4.320 -0.000 0.000 0.205 106 K C -0.050 176.510 176.600 -0.067 0.000 1.033 106 K CA -0.241 55.997 56.287 -0.081 0.000 1.091 106 K CB 0.361 32.823 32.500 -0.064 0.000 0.844 106 K HN 0.052 nan 8.250 nan 0.000 0.507 107 M N 0.525 120.075 119.600 -0.082 0.000 2.703 107 M HA -0.260 4.220 4.480 -0.000 0.000 0.186 107 M C -0.414 175.866 176.300 -0.033 0.000 0.582 107 M CA 1.076 56.341 55.300 -0.059 0.000 0.578 107 M CB -2.381 30.196 32.600 -0.038 0.000 2.115 107 M HN 0.415 nan 8.290 nan 0.000 0.611 108 N N 0.904 119.580 118.700 -0.041 0.000 2.790 108 N HA 0.308 5.048 4.740 -0.000 0.000 0.256 108 N C -2.579 172.917 175.510 -0.023 0.000 1.409 108 N CA -1.157 51.885 53.050 -0.013 0.000 0.799 108 N CB 1.881 40.358 38.487 -0.017 0.000 1.170 108 N HN 0.068 nan 8.380 nan 0.000 0.507 109 P HA 0.197 nan 4.420 nan 0.000 0.279 109 P C -0.907 176.404 177.300 0.018 0.000 1.282 109 P CA -0.498 62.568 63.100 -0.056 0.000 0.788 109 P CB 1.520 33.120 31.700 -0.166 0.000 1.139 110 L N 0.538 121.761 121.223 0.001 0.000 2.298 110 L HA 0.315 4.655 4.340 -0.000 0.000 0.284 110 L C 0.214 177.134 176.870 0.082 0.000 1.013 110 L CA -0.170 54.714 54.840 0.073 0.000 0.824 110 L CB 0.509 42.603 42.059 0.058 0.000 1.221 110 L HN 0.458 nan 8.230 nan 0.000 0.418 111 W N 5.641 126.945 121.300 0.006 0.000 1.839 111 W HA 0.163 4.822 4.660 -0.000 0.000 0.489 111 W C -0.404 176.123 176.519 0.013 0.000 0.789 111 W CA 0.077 57.428 57.345 0.011 0.000 1.900 111 W CB 0.068 29.536 29.460 0.014 0.000 1.773 111 W HN 0.661 nan 8.180 nan 0.000 0.251 112 N N 1.160 119.897 118.700 0.061 0.000 2.525 112 N HA 0.652 5.392 4.740 -0.000 0.000 0.270 112 N C -1.315 174.168 175.510 -0.044 0.000 1.321 112 N CA -0.798 52.278 53.050 0.043 0.000 0.797 112 N CB 1.807 40.313 38.487 0.032 0.000 1.529 112 N HN 0.049 nan 8.380 nan 0.000 0.491 113 A N 1.161 123.936 122.820 -0.074 0.000 2.365 113 A HA 0.831 5.151 4.320 -0.000 0.000 0.318 113 A C -1.023 176.401 177.584 -0.267 0.000 1.091 113 A CA -0.408 51.480 52.037 -0.247 0.000 0.763 113 A CB 0.505 19.389 19.000 -0.193 0.000 1.248 113 A HN 0.593 nan 8.150 nan 0.000 0.442 114 I N 1.668 121.996 120.570 -0.404 0.000 2.769 114 I HA 0.478 4.647 4.170 -0.000 0.000 0.298 114 I C -1.053 174.963 176.117 -0.168 0.000 1.128 114 I CA -0.451 60.729 61.300 -0.200 0.000 1.031 114 I CB 2.353 40.303 38.000 -0.082 0.000 1.235 114 I HN 0.502 nan 8.210 nan 0.000 0.423 115 I N 4.881 125.432 120.570 -0.031 0.000 2.498 115 I HA 0.406 4.576 4.170 -0.000 0.000 0.290 115 I C -1.005 175.181 176.117 0.114 0.000 1.032 115 I CA -0.865 60.464 61.300 0.049 0.000 1.073 115 I CB 2.458 40.485 38.000 0.044 0.000 1.251 115 I HN 0.136 nan 8.210 nan 0.000 0.426 116 V N 5.951 125.976 119.914 0.185 0.000 2.326 116 V HA 0.620 4.740 4.120 -0.000 0.000 0.281 116 V C 0.110 176.321 176.094 0.195 0.000 1.015 116 V CA -0.313 62.101 62.300 0.190 0.000 0.823 116 V CB 1.373 33.383 31.823 0.312 0.000 1.009 116 V HN 0.807 nan 8.190 nan 0.000 0.436 117 A N 3.877 126.770 122.820 0.122 0.000 2.340 117 A HA 1.057 5.377 4.320 -0.000 0.000 0.331 117 A C 0.277 177.898 177.584 0.062 0.000 1.140 117 A CA 0.139 52.254 52.037 0.129 0.000 0.801 117 A CB 1.856 20.914 19.000 0.096 0.000 1.234 117 A HN 1.340 nan 8.150 nan 0.000 0.469 118 G N -1.196 107.647 108.800 0.072 0.000 2.323 118 G HA2 0.525 4.485 3.960 -0.000 0.000 0.291 118 G HA3 0.525 4.485 3.960 -0.000 0.000 0.291 118 G C -1.925 172.986 174.900 0.018 0.000 1.278 118 G CA 0.037 45.140 45.100 0.005 0.000 0.860 118 G HN 1.360 nan 8.290 nan 0.000 0.504 119 V N 1.505 121.406 119.914 -0.022 0.000 2.577 119 V HA 0.462 4.582 4.120 -0.000 0.000 0.303 119 V C -0.282 175.791 176.094 -0.036 0.000 1.042 119 V CA -1.001 61.289 62.300 -0.016 0.000 0.872 119 V CB 1.581 33.384 31.823 -0.033 0.000 0.998 119 V HN 0.729 nan 8.190 nan 0.000 0.423 120 Q N 1.817 121.612 119.800 -0.009 0.000 2.540 120 Q HA 0.061 4.401 4.340 -0.000 0.000 0.256 120 Q C 1.704 177.676 176.000 -0.046 0.000 1.084 120 Q CA 0.708 56.492 55.803 -0.032 0.000 0.956 120 Q CB 0.464 29.216 28.738 0.023 0.000 1.303 120 Q HN 0.995 nan 8.270 nan 0.000 0.509 121 S N 0.270 115.931 115.700 -0.064 0.000 2.442 121 S HA -0.139 4.331 4.470 -0.000 0.000 0.236 121 S C 0.933 175.517 174.600 -0.026 0.000 1.007 121 S CA 1.216 59.383 58.200 -0.055 0.000 0.965 121 S CB -0.114 63.045 63.200 -0.067 0.000 0.773 121 S HN 0.714 nan 8.310 nan 0.000 0.504 122 N N 0.772 119.464 118.700 -0.013 0.000 2.268 122 N HA 0.197 4.937 4.740 -0.000 0.000 0.204 122 N C 1.205 176.713 175.510 -0.003 0.000 1.124 122 N CA 0.695 53.743 53.050 -0.002 0.000 0.838 122 N CB -0.013 38.479 38.487 0.009 0.000 0.994 122 N HN 0.616 nan 8.380 nan 0.000 0.489 123 G N 0.248 109.043 108.800 -0.010 0.000 2.195 123 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.246 123 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.246 123 G C -0.516 174.375 174.900 -0.015 0.000 0.984 123 G CA 0.209 45.302 45.100 -0.013 0.000 0.633 123 G HN 0.507 nan 8.290 nan 0.000 0.525 124 D N 1.134 121.533 120.400 -0.002 0.000 2.362 124 D HA 0.515 5.154 4.640 -0.000 0.000 0.242 124 D C 0.831 177.133 176.300 0.005 0.000 1.132 124 D CA 0.272 54.272 54.000 0.000 0.000 0.907 124 D CB 0.472 41.284 40.800 0.020 0.000 1.195 124 D HN 0.478 nan 8.370 nan 0.000 0.429 125 Q N 0.640 120.427 119.800 -0.021 0.000 2.293 125 Q HA 0.491 4.830 4.340 -0.000 0.000 0.251 125 Q C -1.036 174.987 176.000 0.038 0.000 0.930 125 Q CA -0.229 55.559 55.803 -0.026 0.000 0.893 125 Q CB 0.955 29.636 28.738 -0.094 0.000 1.215 125 Q HN 0.387 nan 8.270 nan 0.000 0.425 126 F N 2.726 122.623 119.950 -0.089 0.000 2.539 126 F HA 0.547 5.074 4.527 -0.000 0.000 0.328 126 F C -1.955 173.784 175.800 -0.103 0.000 1.148 126 F CA -1.123 56.819 58.000 -0.096 0.000 0.940 126 F CB 1.094 40.039 39.000 -0.091 0.000 1.194 126 F HN 0.433 nan 8.300 nan 0.000 0.438 127 L N 6.722 127.774 121.223 -0.285 0.000 2.504 127 L HA 0.607 4.946 4.340 -0.000 0.000 0.265 127 L C -1.384 175.298 176.870 -0.313 0.000 0.975 127 L CA -0.329 54.436 54.840 -0.125 0.000 0.864 127 L CB 1.393 43.413 42.059 -0.066 0.000 1.212 127 L HN 0.687 nan 8.230 nan 0.000 0.416 128 R N 2.850 123.206 120.500 -0.240 0.000 2.515 128 R HA 0.409 4.749 4.340 -0.000 0.000 0.291 128 R C -1.543 174.742 176.300 -0.026 0.000 1.046 128 R CA -0.530 55.365 56.100 -0.341 0.000 0.914 128 R CB 1.122 30.832 30.300 -0.984 0.000 1.191 128 R HN 0.464 nan 8.270 nan 0.000 0.435 129 Y N 3.624 123.844 120.300 -0.134 0.000 2.296 129 Y HA 0.495 5.045 4.550 -0.000 0.000 0.343 129 Y C -0.643 175.242 175.900 -0.025 0.000 1.292 129 Y CA 0.358 58.362 58.100 -0.161 0.000 1.490 129 Y CB 1.116 39.220 38.460 -0.594 0.000 1.359 129 Y HN 0.323 nan 8.280 nan 0.000 0.599 130 V N 5.640 125.634 119.914 0.133 0.000 3.099 130 V HA 0.189 4.309 4.120 -0.000 0.000 0.249 130 V C -1.853 174.207 176.094 -0.056 0.000 1.451 130 V CA -0.557 61.822 62.300 0.131 0.000 0.923 130 V CB 0.161 32.016 31.823 0.053 0.000 1.099 130 V HN 1.019 nan 8.190 nan 0.000 0.486 131 N N 5.522 124.283 118.700 0.102 0.000 2.478 131 N HA 0.451 5.191 4.740 -0.000 0.000 0.275 131 N C 1.387 176.882 175.510 -0.026 0.000 1.221 131 N CA -0.408 52.656 53.050 0.024 0.000 0.979 131 N CB 0.829 39.440 38.487 0.206 0.000 1.202 131 N HN 0.815 nan 8.380 nan 0.000 0.564 132 L N -2.338 118.826 121.223 -0.099 0.000 2.563 132 L HA -0.066 4.274 4.340 -0.000 0.000 0.230 132 L C 0.435 177.215 176.870 -0.150 0.000 1.162 132 L CA 1.482 56.224 54.840 -0.164 0.000 0.812 132 L CB -0.501 41.359 42.059 -0.332 0.000 0.935 132 L HN 0.497 nan 8.230 nan 0.000 0.451 133 L N -0.015 121.158 121.223 -0.083 0.000 2.616 133 L HA 0.319 4.659 4.340 -0.000 0.000 0.229 133 L C 1.733 178.634 176.870 0.051 0.000 1.110 133 L CA 0.578 55.388 54.840 -0.051 0.000 0.884 133 L CB 0.025 42.066 42.059 -0.029 0.000 1.115 133 L HN 0.591 nan 8.230 nan 0.000 0.481 134 G N 0.053 108.894 108.800 0.067 0.000 2.234 134 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.235 134 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.235 134 G C 0.396 175.352 174.900 0.093 0.000 0.997 134 G CA 0.034 45.216 45.100 0.137 0.000 0.623 134 G HN 0.052 nan 8.290 nan 0.000 0.514 135 V N 2.752 122.721 119.914 0.092 0.000 2.557 135 V HA 0.461 4.581 4.120 -0.000 0.000 0.301 135 V C 1.033 177.155 176.094 0.048 0.000 1.026 135 V CA 1.267 63.614 62.300 0.078 0.000 1.137 135 V CB 0.699 32.573 31.823 0.085 0.000 0.917 135 V HN 1.031 nan 8.190 nan 0.000 0.484 136 T N 2.829 117.407 114.554 0.040 0.000 2.896 136 T HA 0.854 5.204 4.350 -0.000 0.000 0.297 136 T C -1.092 173.627 174.700 0.031 0.000 1.108 136 T CA -0.772 61.333 62.100 0.009 0.000 1.004 136 T CB 2.267 71.289 68.868 0.257 0.000 1.159 136 T HN 0.874 nan 8.240 nan 0.000 0.499 137 Y N -2.205 118.148 120.300 0.088 0.000 2.573 137 Y HA 0.781 5.331 4.550 -0.000 0.000 0.328 137 Y C -0.747 175.118 175.900 -0.059 0.000 1.170 137 Y CA -1.332 56.755 58.100 -0.022 0.000 1.078 137 Y CB 0.762 39.168 38.460 -0.090 0.000 1.341 137 Y HN 0.758 nan 8.280 nan 0.000 0.459 138 S N 1.151 116.925 115.700 0.124 0.000 2.722 138 S HA 0.887 5.357 4.470 -0.000 0.000 0.292 138 S C -0.742 173.874 174.600 0.027 0.000 1.135 138 S CA 0.081 58.271 58.200 -0.017 0.000 1.003 138 S CB 1.407 64.512 63.200 -0.159 0.000 1.067 138 S HN 1.054 nan 8.310 nan 0.000 0.546 139 S N 0.540 116.227 115.700 -0.021 0.000 2.712 139 S HA 0.324 4.794 4.470 -0.000 0.000 0.279 139 S C -2.599 171.987 174.600 -0.023 0.000 1.025 139 S CA -0.731 57.456 58.200 -0.021 0.000 0.861 139 S CB 0.308 63.505 63.200 -0.004 0.000 1.091 139 S HN 0.352 nan 8.310 nan 0.000 0.457 140 P HA 0.022 nan 4.420 nan 0.000 0.215 140 P C 0.338 177.646 177.300 0.012 0.000 1.157 140 P CA 1.638 64.732 63.100 -0.011 0.000 0.868 140 P CB -0.062 31.633 31.700 -0.009 0.000 0.788 141 T N -2.604 111.962 114.554 0.020 0.000 2.918 141 T HA 0.711 5.061 4.350 -0.000 0.000 0.286 141 T C -0.572 174.170 174.700 0.070 0.000 1.026 141 T CA -0.804 61.321 62.100 0.042 0.000 1.031 141 T CB 1.278 70.165 68.868 0.032 0.000 1.046 141 T HN -0.204 nan 8.240 nan 0.000 0.479 142 L N 0.712 121.995 121.223 0.100 0.000 2.465 142 L HA 0.852 5.191 4.340 -0.000 0.000 0.257 142 L C -0.807 176.159 176.870 0.160 0.000 0.988 142 L CA -1.286 53.657 54.840 0.171 0.000 0.827 142 L CB 2.264 44.446 42.059 0.206 0.000 1.397 142 L HN 1.120 nan 8.230 nan 0.000 0.410 143 A N 0.487 123.436 122.820 0.214 0.000 2.594 143 A HA 0.710 5.029 4.320 -0.000 0.000 0.296 143 A C -0.608 177.110 177.584 0.224 0.000 1.056 143 A CA -0.222 51.917 52.037 0.170 0.000 0.693 143 A CB 1.856 20.926 19.000 0.117 0.000 1.278 143 A HN 0.685 nan 8.150 nan 0.000 0.408 144 T N -0.850 113.802 114.554 0.164 0.000 2.910 144 T HA 0.754 5.104 4.350 -0.000 0.000 0.279 144 T C 1.323 176.128 174.700 0.175 0.000 0.989 144 T CA 0.783 62.982 62.100 0.165 0.000 0.968 144 T CB 0.903 69.814 68.868 0.070 0.000 1.135 144 T HN 2.665 nan 8.240 nan 0.000 0.562 145 G N 0.752 109.660 108.800 0.179 0.000 2.702 145 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.342 145 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.342 145 G C 0.667 175.674 174.900 0.179 0.000 1.258 145 G CA 1.062 46.293 45.100 0.218 0.000 0.990 145 G HN 0.791 nan 8.290 nan 0.000 0.548 146 F N 2.162 122.201 119.950 0.149 0.000 2.367 146 F HA 0.191 4.718 4.527 -0.000 0.000 0.298 146 F C 2.974 178.843 175.800 0.114 0.000 1.094 146 F CA 1.074 59.184 58.000 0.183 0.000 1.409 146 F CB -0.436 38.651 39.000 0.145 0.000 1.064 146 F HN 0.519 nan 8.300 nan 0.000 0.528 147 G N 0.532 109.492 108.800 0.266 0.000 2.547 147 G HA2 -0.379 3.580 3.960 -0.000 0.000 0.221 147 G HA3 -0.379 3.580 3.960 -0.000 0.000 0.221 147 G C 1.882 176.830 174.900 0.081 0.000 1.140 147 G CA 1.066 46.258 45.100 0.154 0.000 0.760 147 G HN 0.444 nan 8.290 nan 0.000 0.583 148 A N -0.564 122.256 122.820 0.001 0.000 2.019 148 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 148 A C 2.125 179.554 177.584 -0.258 0.000 1.164 148 A CA 1.822 53.765 52.037 -0.158 0.000 0.644 148 A CB -0.402 18.429 19.000 -0.281 0.000 0.805 148 A HN 0.537 nan 8.150 nan 0.000 0.449 149 H N -2.252 116.852 119.070 0.056 0.000 2.460 149 H HA 0.266 4.822 4.556 -0.000 0.000 0.297 149 H C 1.865 177.239 175.328 0.078 0.000 1.023 149 H CA 1.201 57.275 56.048 0.043 0.000 1.321 149 H CB 0.023 29.788 29.762 0.005 0.000 1.455 149 H HN 0.447 nan 8.280 nan 0.000 0.539 150 M N -0.376 119.367 119.600 0.239 0.000 2.730 150 M HA 0.203 4.683 4.480 -0.000 0.000 0.258 150 M C 2.346 178.708 176.300 0.104 0.000 1.279 150 M CA 0.499 55.902 55.300 0.172 0.000 1.183 150 M CB 0.489 33.212 32.600 0.204 0.000 1.291 150 M HN 0.122 nan 8.290 nan 0.000 0.518 151 A N 1.469 124.348 122.820 0.099 0.000 1.822 151 A HA -0.166 4.154 4.320 -0.000 0.000 0.214 151 A C 1.512 179.121 177.584 0.043 0.000 1.245 151 A CA 2.097 54.168 52.037 0.057 0.000 0.608 151 A CB -1.197 17.838 19.000 0.057 0.000 0.896 151 A HN 0.437 nan 8.150 nan 0.000 0.457 152 N N 0.342 119.066 118.700 0.040 0.000 1.987 152 N HA -0.240 4.500 4.740 -0.000 0.000 0.147 152 N C -0.938 174.582 175.510 0.017 0.000 0.635 152 N CA 2.924 55.988 53.050 0.023 0.000 0.847 152 N CB -1.601 36.889 38.487 0.004 0.000 0.879 152 N HN 0.352 nan 8.380 nan 0.000 1.211 153 P HA -0.180 nan 4.420 nan 0.000 0.217 153 P C 1.408 178.716 177.300 0.012 0.000 1.162 153 P CA 1.380 64.491 63.100 0.018 0.000 0.901 153 P CB -0.061 31.657 31.700 0.031 0.000 0.793 154 L N -1.736 119.495 121.223 0.013 0.000 2.027 154 L HA -0.112 4.228 4.340 -0.000 0.000 0.206 154 L C 2.166 179.040 176.870 0.006 0.000 1.074 154 L CA 1.167 56.010 54.840 0.005 0.000 0.745 154 L CB -1.201 40.857 42.059 -0.001 0.000 0.898 154 L HN -0.094 nan 8.230 nan 0.000 0.433 155 L N -0.207 121.022 121.223 0.011 0.000 2.749 155 L HA -0.068 4.271 4.340 -0.000 0.000 0.245 155 L C 2.084 178.963 176.870 0.015 0.000 1.156 155 L CA 0.568 55.418 54.840 0.016 0.000 0.890 155 L CB -0.598 41.476 42.059 0.025 0.000 1.036 155 L HN 0.282 nan 8.230 nan 0.000 0.441 156 R N -0.446 120.059 120.500 0.008 0.000 2.369 156 R HA 0.091 4.431 4.340 -0.000 0.000 0.210 156 R C 1.783 178.084 176.300 0.002 0.000 0.881 156 R CA -0.111 55.991 56.100 0.004 0.000 1.031 156 R CB 0.308 30.606 30.300 -0.002 0.000 1.184 156 R HN 0.226 nan 8.270 nan 0.000 0.581 157 K N 0.548 120.950 120.400 0.003 0.000 2.439 157 K HA 0.001 4.321 4.320 -0.000 0.000 0.197 157 K C 1.549 178.151 176.600 0.003 0.000 1.041 157 K CA 0.717 57.005 56.287 0.001 0.000 0.970 157 K CB 0.326 32.826 32.500 -0.000 0.000 0.773 157 K HN -0.026 nan 8.250 nan 0.000 0.479 158 V N 0.813 120.731 119.914 0.006 0.000 2.423 158 V HA -0.073 4.047 4.120 -0.000 0.000 0.233 158 V C 0.955 177.057 176.094 0.013 0.000 1.067 158 V CA 0.684 62.990 62.300 0.010 0.000 1.073 158 V CB 0.479 32.311 31.823 0.015 0.000 0.715 158 V HN 0.108 nan 8.190 nan 0.000 0.485 159 V N -0.740 119.184 119.914 0.016 0.000 2.218 159 V HA 0.403 4.523 4.120 -0.000 0.000 0.261 159 V C 0.678 176.775 176.094 0.005 0.000 1.142 159 V CA -0.113 62.197 62.300 0.015 0.000 0.965 159 V CB 0.221 32.058 31.823 0.024 0.000 1.190 159 V HN 0.407 nan 8.190 nan 0.000 0.478 160 D N 3.365 123.766 120.400 0.001 0.000 2.219 160 D HA -0.038 4.602 4.640 -0.000 0.000 0.205 160 D C 1.104 177.398 176.300 -0.010 0.000 0.970 160 D CA 1.232 55.229 54.000 -0.005 0.000 0.851 160 D CB 0.433 41.230 40.800 -0.005 0.000 0.943 160 D HN 0.838 nan 8.370 nan 0.000 0.488 161 R N -0.768 119.727 120.500 -0.008 0.000 2.766 161 R HA 0.194 4.534 4.340 -0.000 0.000 0.270 161 R C 0.522 176.815 176.300 -0.012 0.000 1.035 161 R CA -0.620 55.472 56.100 -0.013 0.000 0.911 161 R CB 0.227 30.519 30.300 -0.014 0.000 1.243 161 R HN -0.153 nan 8.270 nan 0.000 0.460 162 E N 0.435 120.625 120.200 -0.017 0.000 2.463 162 E HA -0.044 4.306 4.350 -0.000 0.000 0.201 162 E C -0.083 176.510 176.600 -0.012 0.000 1.045 162 E CA 0.720 57.109 56.400 -0.018 0.000 0.872 162 E CB -0.094 29.591 29.700 -0.025 0.000 0.797 162 E HN 0.480 nan 8.360 nan 0.000 0.538 163 S N 1.079 116.774 115.700 -0.008 0.000 2.506 163 S HA 0.156 4.626 4.470 -0.000 0.000 0.245 163 S C -0.178 174.423 174.600 0.001 0.000 1.088 163 S CA -0.456 57.742 58.200 -0.004 0.000 1.099 163 S CB 0.298 63.495 63.200 -0.005 0.000 0.805 163 S HN 0.148 nan 8.310 nan 0.000 0.461 164 D N 0.078 120.481 120.400 0.005 0.000 2.345 164 D HA 0.198 4.838 4.640 -0.000 0.000 0.290 164 D C 1.320 177.635 176.300 0.025 0.000 1.107 164 D CA 0.025 54.033 54.000 0.013 0.000 0.836 164 D CB 0.077 40.885 40.800 0.012 0.000 1.406 164 D HN 0.239 nan 8.370 nan 0.000 0.532 165 I N 2.870 123.453 120.570 0.021 0.000 2.118 165 I HA -0.178 3.992 4.170 -0.000 0.000 0.241 165 I C -0.622 175.522 176.117 0.045 0.000 1.070 165 I CA 1.537 62.857 61.300 0.033 0.000 1.327 165 I CB -1.752 36.251 38.000 0.006 0.000 1.034 165 I HN 0.050 nan 8.210 nan 0.000 0.405 166 P HA -0.227 nan 4.420 nan 0.000 0.217 166 P C 0.626 177.951 177.300 0.042 0.000 1.148 166 P CA 1.821 64.939 63.100 0.030 0.000 0.834 166 P CB -0.309 31.401 31.700 0.016 0.000 0.783 167 K N -1.086 119.337 120.400 0.039 0.000 2.681 167 K HA 0.271 4.591 4.320 -0.000 0.000 0.211 167 K C -0.447 176.179 176.600 0.044 0.000 1.075 167 K CA -0.339 55.970 56.287 0.037 0.000 1.141 167 K CB -0.126 32.388 32.500 0.023 0.000 0.896 167 K HN -0.245 nan 8.250 nan 0.000 0.470 168 T N 2.411 117.008 114.554 0.071 0.000 2.893 168 T HA 0.090 4.440 4.350 -0.000 0.000 0.324 168 T C -0.443 174.303 174.700 0.077 0.000 1.082 168 T CA -0.492 61.653 62.100 0.075 0.000 0.983 168 T CB 1.233 70.164 68.868 0.104 0.000 1.005 168 T HN 0.412 nan 8.240 nan 0.000 0.475 169 T N 1.333 115.894 114.554 0.012 0.000 2.829 169 T HA 0.083 4.432 4.350 -0.000 0.000 0.293 169 T C 1.815 176.409 174.700 -0.176 0.000 0.970 169 T CA -0.664 61.411 62.100 -0.041 0.000 1.168 169 T CB 0.372 69.219 68.868 -0.035 0.000 0.911 169 T HN 0.282 nan 8.240 nan 0.000 0.535 170 V N 3.003 122.707 119.914 -0.350 0.000 2.495 170 V HA -0.293 3.826 4.120 -0.000 0.000 0.260 170 V C 2.609 178.474 176.094 -0.383 0.000 1.097 170 V CA 2.134 63.996 62.300 -0.731 0.000 1.105 170 V CB -1.334 30.151 31.823 -0.564 0.000 0.678 170 V HN 0.839 nan 8.190 nan 0.000 0.469 171 Q N -0.604 119.075 119.800 -0.203 0.000 2.089 171 Q HA -0.001 4.339 4.340 -0.000 0.000 0.195 171 Q C 2.315 178.260 176.000 -0.091 0.000 0.963 171 Q CA 1.409 57.141 55.803 -0.119 0.000 0.834 171 Q CB -0.630 28.064 28.738 -0.073 0.000 0.906 171 Q HN 0.469 nan 8.270 nan 0.000 0.452 172 V N 0.619 120.486 119.914 -0.079 0.000 2.407 172 V HA -0.259 3.860 4.120 -0.000 0.000 0.248 172 V C 1.922 177.990 176.094 -0.043 0.000 1.055 172 V CA 1.833 64.105 62.300 -0.046 0.000 1.049 172 V CB -0.684 31.122 31.823 -0.027 0.000 0.662 172 V HN 0.417 nan 8.190 nan 0.000 0.455 173 A N -0.160 122.617 122.820 -0.070 0.000 1.851 173 A HA -0.322 3.998 4.320 -0.000 0.000 0.216 173 A C 2.239 179.808 177.584 -0.025 0.000 1.195 173 A CA 2.312 54.327 52.037 -0.037 0.000 0.622 173 A CB -0.876 18.084 19.000 -0.067 0.000 0.831 173 A HN 0.741 nan 8.150 nan 0.000 0.444 174 E N 0.457 120.625 120.200 -0.054 0.000 2.038 174 E HA -0.307 4.042 4.350 -0.000 0.000 0.195 174 E C 1.948 178.550 176.600 0.003 0.000 1.000 174 E CA 1.761 58.153 56.400 -0.013 0.000 0.803 174 E CB -0.382 29.305 29.700 -0.021 0.000 0.750 174 E HN 0.816 nan 8.360 nan 0.000 0.448 175 E N 0.373 120.567 120.200 -0.010 0.000 2.219 175 E HA -0.236 4.114 4.350 -0.000 0.000 0.198 175 E C 1.820 178.418 176.600 -0.004 0.000 0.998 175 E CA 1.313 57.711 56.400 -0.003 0.000 0.818 175 E CB -0.235 29.459 29.700 -0.010 0.000 0.741 175 E HN 0.347 nan 8.360 nan 0.000 0.477 176 A N 1.847 124.663 122.820 -0.007 0.000 1.831 176 A HA -0.015 4.305 4.320 -0.000 0.000 0.213 176 A C 2.266 179.842 177.584 -0.013 0.000 1.223 176 A CA 0.929 52.960 52.037 -0.010 0.000 0.604 176 A CB -0.484 18.514 19.000 -0.004 0.000 0.878 176 A HN 0.239 nan 8.150 nan 0.000 0.450 177 I N 0.496 121.064 120.570 -0.004 0.000 2.285 177 I HA -0.261 3.909 4.170 -0.000 0.000 0.253 177 I C 2.342 178.429 176.117 -0.049 0.000 1.104 177 I CA 1.530 62.823 61.300 -0.012 0.000 1.372 177 I CB -1.040 36.969 38.000 0.016 0.000 1.057 177 I HN 0.144 nan 8.210 nan 0.000 0.431 178 V N 0.728 120.632 119.914 -0.017 0.000 2.535 178 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 178 V C 2.299 178.364 176.094 -0.048 0.000 1.045 178 V CA 1.569 63.860 62.300 -0.014 0.000 1.058 178 V CB -0.734 31.150 31.823 0.103 0.000 0.689 178 V HN 0.523 nan 8.190 nan 0.000 0.461 179 N N 1.142 119.815 118.700 -0.044 0.000 2.223 179 N HA -0.180 4.559 4.740 -0.000 0.000 0.185 179 N C 1.840 177.286 175.510 -0.108 0.000 1.016 179 N CA 1.590 54.596 53.050 -0.074 0.000 0.863 179 N CB 0.075 38.526 38.487 -0.059 0.000 0.983 179 N HN 0.432 nan 8.380 nan 0.000 0.429 180 A N 1.707 124.476 122.820 -0.085 0.000 1.877 180 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 180 A C 2.241 179.759 177.584 -0.110 0.000 1.186 180 A CA 1.285 53.275 52.037 -0.079 0.000 0.620 180 A CB -0.475 18.495 19.000 -0.050 0.000 0.822 180 A HN 0.303 nan 8.150 nan 0.000 0.443 181 M N -0.785 118.715 119.600 -0.167 0.000 2.435 181 M HA -0.090 4.390 4.480 -0.000 0.000 0.262 181 M C 2.056 178.272 176.300 -0.142 0.000 1.065 181 M CA 1.190 56.343 55.300 -0.245 0.000 1.076 181 M CB -1.191 31.059 32.600 -0.583 0.000 1.403 181 M HN 0.543 nan 8.290 nan 0.000 0.454 182 R N 0.040 120.455 120.500 -0.142 0.000 2.062 182 R HA -0.054 4.286 4.340 -0.000 0.000 0.226 182 R C 2.052 178.190 176.300 -0.269 0.000 1.125 182 R CA 1.011 57.003 56.100 -0.179 0.000 0.966 182 R CB 0.057 30.187 30.300 -0.283 0.000 0.861 182 R HN 0.191 nan 8.270 nan 0.000 0.433 183 V N 1.894 121.649 119.914 -0.265 0.000 2.261 183 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 183 V C 2.571 178.667 176.094 0.004 0.000 1.047 183 V CA 1.449 63.645 62.300 -0.174 0.000 1.015 183 V CB -0.547 31.221 31.823 -0.091 0.000 0.642 183 V HN 0.353 nan 8.190 nan 0.000 0.446 184 L N -0.740 120.485 121.223 0.003 0.000 1.997 184 L HA -0.278 4.062 4.340 -0.000 0.000 0.216 184 L C 2.475 179.382 176.870 0.061 0.000 1.074 184 L CA 2.710 57.562 54.840 0.019 0.000 0.763 184 L CB -1.101 40.959 42.059 0.002 0.000 0.890 184 L HN 0.526 nan 8.230 nan 0.000 0.434 185 Y N -1.116 119.192 120.300 0.012 0.000 2.421 185 Y HA -0.246 4.304 4.550 -0.000 0.000 0.292 185 Y C 2.500 178.534 175.900 0.224 0.000 1.136 185 Y CA 1.221 59.381 58.100 0.100 0.000 1.255 185 Y CB -0.363 38.179 38.460 0.138 0.000 0.991 185 Y HN 0.133 nan 8.280 nan 0.000 0.552 186 Y N 0.086 120.428 120.300 0.070 0.000 2.293 186 Y HA -0.047 4.502 4.550 -0.000 0.000 0.291 186 Y C 0.725 176.575 175.900 -0.083 0.000 1.137 186 Y CA 0.406 58.496 58.100 -0.017 0.000 1.202 186 Y CB 0.331 38.779 38.460 -0.020 0.000 0.990 186 Y HN -0.124 nan 8.280 nan 0.000 0.537 187 R N 0.660 121.203 120.500 0.073 0.000 2.638 187 R HA 0.156 4.496 4.340 -0.000 0.000 0.261 187 R C -1.641 174.577 176.300 -0.135 0.000 1.515 187 R CA -0.014 56.082 56.100 -0.007 0.000 1.623 187 R CB 0.331 30.666 30.300 0.059 0.000 1.347 187 R HN 0.117 nan 8.270 nan 0.000 0.705 188 D N -0.229 120.032 120.400 -0.232 0.000 2.668 188 D HA 0.140 4.780 4.640 -0.000 0.000 0.234 188 D C 0.783 176.899 176.300 -0.307 0.000 1.349 188 D CA -0.166 53.552 54.000 -0.469 0.000 0.889 188 D CB 0.723 41.058 40.800 -0.776 0.000 1.520 188 D HN 0.190 nan 8.370 nan 0.000 0.521 189 A N 2.406 125.116 122.820 -0.184 0.000 2.225 189 A HA -0.220 4.100 4.320 -0.000 0.000 0.222 189 A C 1.688 179.232 177.584 -0.067 0.000 1.170 189 A CA 1.185 53.161 52.037 -0.101 0.000 0.672 189 A CB -0.147 18.829 19.000 -0.040 0.000 0.802 189 A HN 0.390 nan 8.150 nan 0.000 0.481 190 R N 0.069 120.514 120.500 -0.090 0.000 2.427 190 R HA 0.135 4.474 4.340 -0.000 0.000 0.262 190 R C 0.294 176.600 176.300 0.010 0.000 0.943 190 R CA 0.643 56.738 56.100 -0.007 0.000 1.081 190 R CB -0.725 29.605 30.300 0.049 0.000 1.166 190 R HN 0.637 nan 8.270 nan 0.000 0.534 191 S N -1.380 114.309 115.700 -0.018 0.000 2.638 191 S HA 0.542 5.012 4.470 -0.000 0.000 0.298 191 S C 0.141 174.839 174.600 0.165 0.000 1.111 191 S CA -0.609 57.627 58.200 0.061 0.000 1.027 191 S CB 2.594 65.815 63.200 0.034 0.000 1.064 191 S HN 0.008 nan 8.310 nan 0.000 0.525 192 S N -0.366 115.465 115.700 0.218 0.000 2.690 192 S HA 0.422 4.892 4.470 -0.000 0.000 0.291 192 S C 0.941 175.749 174.600 0.346 0.000 1.138 192 S CA -0.870 57.488 58.200 0.263 0.000 1.013 192 S CB 1.263 64.577 63.200 0.190 0.000 1.053 192 S HN 0.849 nan 8.310 nan 0.000 0.539 193 R N 1.118 121.755 120.500 0.228 0.000 2.173 193 R HA 0.077 4.417 4.340 -0.000 0.000 0.208 193 R C 0.127 176.437 176.300 0.016 0.000 1.035 193 R CA 0.475 56.476 56.100 -0.164 0.000 1.004 193 R CB -0.152 29.888 30.300 -0.434 0.000 0.917 193 R HN 0.792 nan 8.270 nan 0.000 0.462 194 N N -0.060 118.702 118.700 0.103 0.000 2.417 194 N HA 0.136 4.876 4.740 -0.000 0.000 0.300 194 N C -0.609 175.042 175.510 0.235 0.000 1.102 194 N CA -0.542 52.566 53.050 0.096 0.000 0.886 194 N CB 1.340 39.817 38.487 -0.017 0.000 1.203 194 N HN -0.012 nan 8.380 nan 0.000 0.496 195 F N -0.821 119.124 119.950 -0.008 0.000 3.233 195 F HA 0.792 5.319 4.527 -0.000 0.000 0.324 195 F C -0.683 175.112 175.800 -0.008 0.000 1.443 195 F CA -1.261 56.745 58.000 0.011 0.000 1.043 195 F CB 0.632 39.647 39.000 0.025 0.000 1.662 195 F HN 0.348 nan 8.300 nan 0.000 0.447 196 S N 0.974 116.872 115.700 0.331 0.000 2.545 196 S HA 0.449 4.918 4.470 -0.000 0.000 0.259 196 S C -1.641 173.132 174.600 0.289 0.000 1.092 196 S CA -0.481 57.798 58.200 0.132 0.000 1.054 196 S CB 1.141 64.393 63.200 0.087 0.000 1.146 196 S HN 0.796 nan 8.310 nan 0.000 0.447 197 L N 3.792 125.156 121.223 0.235 0.000 2.307 197 L HA 0.922 5.262 4.340 -0.000 0.000 0.284 197 L C -0.451 176.551 176.870 0.220 0.000 1.023 197 L CA -0.345 54.653 54.840 0.264 0.000 0.810 197 L CB 1.052 43.289 42.059 0.297 0.000 1.231 197 L HN 0.707 nan 8.230 nan 0.000 0.423 198 A N 6.599 129.577 122.820 0.264 0.000 2.356 198 A HA 0.723 5.043 4.320 -0.000 0.000 0.310 198 A C -0.842 176.863 177.584 0.202 0.000 1.075 198 A CA -0.615 51.599 52.037 0.296 0.000 0.746 198 A CB 1.012 20.249 19.000 0.396 0.000 1.221 198 A HN 0.700 nan 8.150 nan 0.000 0.443 199 I N 1.639 122.317 120.570 0.181 0.000 2.707 199 I HA 0.486 4.656 4.170 -0.000 0.000 0.309 199 I C -0.534 175.673 176.117 0.150 0.000 1.001 199 I CA -0.653 60.752 61.300 0.176 0.000 1.129 199 I CB 1.860 39.959 38.000 0.166 0.000 1.308 199 I HN 0.501 nan 8.210 nan 0.000 0.466 200 I N 3.040 123.702 120.570 0.154 0.000 2.641 200 I HA 0.164 4.334 4.170 -0.000 0.000 0.275 200 I C -1.093 175.072 176.117 0.081 0.000 1.129 200 I CA -0.285 61.069 61.300 0.090 0.000 1.094 200 I CB 1.233 39.260 38.000 0.044 0.000 1.232 200 I HN 0.516 nan 8.210 nan 0.000 0.503 201 D N 3.740 124.213 120.400 0.122 0.000 2.256 201 D HA 0.142 4.781 4.640 -0.000 0.000 0.250 201 D C 1.386 177.717 176.300 0.051 0.000 1.093 201 D CA -0.324 53.753 54.000 0.129 0.000 0.882 201 D CB 1.297 42.206 40.800 0.182 0.000 1.185 201 D HN 0.501 nan 8.370 nan 0.000 0.437 202 K N 2.492 122.904 120.400 0.020 0.000 2.365 202 K HA -0.072 4.248 4.320 -0.000 0.000 0.199 202 K C 0.516 177.127 176.600 0.018 0.000 1.045 202 K CA 0.827 57.117 56.287 0.004 0.000 0.962 202 K CB 0.151 32.643 32.500 -0.013 0.000 0.759 202 K HN 0.247 nan 8.250 nan 0.000 0.469 203 N N 0.950 119.672 118.700 0.037 0.000 2.413 203 N HA -0.094 4.646 4.740 -0.000 0.000 0.193 203 N C 2.005 177.536 175.510 0.034 0.000 1.043 203 N CA 1.968 55.039 53.050 0.034 0.000 0.910 203 N CB -0.480 38.032 38.487 0.042 0.000 1.111 203 N HN 0.421 nan 8.380 nan 0.000 0.452 204 T N -1.435 113.148 114.554 0.048 0.000 2.915 204 T HA 0.227 4.577 4.350 -0.000 0.000 0.269 204 T C 1.168 175.892 174.700 0.040 0.000 1.071 204 T CA 1.382 63.508 62.100 0.044 0.000 1.132 204 T CB -0.097 68.803 68.868 0.054 0.000 0.878 204 T HN 0.453 nan 8.240 nan 0.000 0.479 205 G N 1.041 109.866 108.800 0.042 0.000 2.516 205 G HA2 -0.087 3.872 3.960 -0.000 0.000 0.220 205 G HA3 -0.087 3.872 3.960 -0.000 0.000 0.220 205 G C -0.880 174.046 174.900 0.043 0.000 1.165 205 G CA -0.263 44.856 45.100 0.031 0.000 1.013 205 G HN 0.800 nan 8.290 nan 0.000 0.590 206 L N 1.260 122.507 121.223 0.039 0.000 2.296 206 L HA 0.723 5.063 4.340 -0.000 0.000 0.286 206 L C -0.369 176.552 176.870 0.084 0.000 1.023 206 L CA -0.511 54.361 54.840 0.054 0.000 0.812 206 L CB 1.750 43.822 42.059 0.022 0.000 1.223 206 L HN 0.689 nan 8.230 nan 0.000 0.421 207 T N 4.987 119.610 114.554 0.116 0.000 2.791 207 T HA 0.315 4.664 4.350 -0.000 0.000 0.288 207 T C -0.738 174.095 174.700 0.223 0.000 0.999 207 T CA -0.127 62.053 62.100 0.134 0.000 0.952 207 T CB 0.777 69.706 68.868 0.101 0.000 0.938 207 T HN 0.322 nan 8.240 nan 0.000 0.444 208 F N 4.298 124.263 119.950 0.024 0.000 2.300 208 F HA 0.498 5.025 4.527 -0.000 0.000 0.364 208 F C 0.324 176.134 175.800 0.017 0.000 1.090 208 F CA -1.778 56.237 58.000 0.026 0.000 1.200 208 F CB 0.152 39.165 39.000 0.021 0.000 1.493 208 F HN 0.336 nan 8.300 nan 0.000 0.518 209 K N 3.590 123.938 120.400 -0.087 0.000 2.295 209 K HA 0.314 4.634 4.320 -0.000 0.000 0.270 209 K C -0.481 175.836 176.600 -0.471 0.000 1.011 209 K CA -0.179 55.980 56.287 -0.213 0.000 0.953 209 K CB 0.744 33.190 32.500 -0.090 0.000 0.956 209 K HN 0.472 nan 8.250 nan 0.000 0.477 210 K N 1.908 122.062 120.400 -0.410 0.000 2.480 210 K HA 0.275 4.595 4.320 -0.000 0.000 0.258 210 K C -1.445 174.982 176.600 -0.288 0.000 0.990 210 K CA -0.654 55.382 56.287 -0.419 0.000 0.857 210 K CB 1.172 33.399 32.500 -0.456 0.000 1.384 210 K HN 0.618 nan 8.250 nan 0.000 0.446 211 N N 1.256 119.812 118.700 -0.240 0.000 2.696 211 N HA -0.187 4.552 4.740 -0.000 0.000 0.306 211 N C -1.048 174.290 175.510 -0.287 0.000 1.240 211 N CA 1.077 53.997 53.050 -0.217 0.000 0.704 211 N CB -0.185 38.218 38.487 -0.139 0.000 1.027 211 N HN 0.387 nan 8.380 nan 0.000 0.544 212 L N 0.738 121.694 121.223 -0.445 0.000 2.307 212 L HA 0.678 5.017 4.340 -0.000 0.000 0.252 212 L C 0.226 176.831 176.870 -0.440 0.000 1.191 212 L CA -0.442 54.096 54.840 -0.503 0.000 1.206 212 L CB 0.033 41.612 42.059 -0.801 0.000 1.687 212 L HN 0.627 nan 8.230 nan 0.000 0.520 213 Q N -0.509 119.068 119.800 -0.372 0.000 2.804 213 Q HA 0.460 4.800 4.340 -0.000 0.000 0.302 213 Q C -1.661 174.358 176.000 0.032 0.000 0.885 213 Q CA -0.635 55.095 55.803 -0.123 0.000 0.759 213 Q CB 1.945 30.626 28.738 -0.096 0.000 1.465 213 Q HN 0.180 nan 8.270 nan 0.000 0.432 214 V N 1.846 121.791 119.914 0.051 0.000 2.333 214 V HA 0.368 4.488 4.120 -0.000 0.000 0.274 214 V C 0.127 176.246 176.094 0.041 0.000 1.028 214 V CA -0.381 61.961 62.300 0.070 0.000 0.851 214 V CB 0.786 32.614 31.823 0.010 0.000 1.000 214 V HN 0.559 nan 8.190 nan 0.000 0.456 215 E N 2.600 122.836 120.200 0.059 0.000 2.518 215 E HA 0.410 4.760 4.350 -0.000 0.000 0.248 215 E C 0.138 176.792 176.600 0.091 0.000 1.028 215 E CA -1.140 55.302 56.400 0.070 0.000 0.922 215 E CB 0.548 30.274 29.700 0.044 0.000 1.299 215 E HN 0.640 nan 8.360 nan 0.000 0.457 216 N N 0.013 118.773 118.700 0.099 0.000 2.681 216 N HA -0.162 4.578 4.740 -0.000 0.000 0.259 216 N C -0.708 174.889 175.510 0.145 0.000 1.066 216 N CA 0.088 53.199 53.050 0.101 0.000 0.717 216 N CB -0.683 37.841 38.487 0.061 0.000 0.885 216 N HN 0.261 nan 8.380 nan 0.000 0.547 217 M N 0.641 120.375 119.600 0.223 0.000 2.762 217 M HA 0.417 4.897 4.480 -0.000 0.000 0.306 217 M C -0.153 176.302 176.300 0.258 0.000 1.223 217 M CA -0.458 55.032 55.300 0.317 0.000 0.896 217 M CB 1.792 34.695 32.600 0.505 0.000 1.684 217 M HN -0.046 nan 8.290 nan 0.000 0.491 218 K N 0.598 121.091 120.400 0.154 0.000 2.621 218 K HA 0.287 4.607 4.320 -0.000 0.000 0.233 218 K C -1.227 175.393 176.600 0.035 0.000 0.972 218 K CA -0.129 56.255 56.287 0.161 0.000 0.988 218 K CB 1.112 33.728 32.500 0.194 0.000 1.187 218 K HN 0.695 nan 8.250 nan 0.000 0.471 219 W N 0.607 121.958 121.300 0.085 0.000 2.714 219 W HA 0.082 4.742 4.660 -0.000 0.000 0.353 219 W C 1.299 177.688 176.519 -0.217 0.000 0.999 219 W CA -0.301 56.948 57.345 -0.160 0.000 1.629 219 W CB 0.470 29.856 29.460 -0.122 0.000 1.106 219 W HN 0.646 nan 8.180 nan 0.000 0.545 220 D N 1.357 121.859 120.400 0.170 0.000 2.092 220 D HA -0.267 4.372 4.640 -0.000 0.000 0.193 220 D C 1.908 178.232 176.300 0.041 0.000 0.994 220 D CA 1.892 55.960 54.000 0.112 0.000 0.828 220 D CB -0.378 40.512 40.800 0.151 0.000 0.963 220 D HN 0.158 nan 8.370 nan 0.000 0.450 221 F N -0.598 119.387 119.950 0.059 0.000 2.608 221 F HA 0.064 4.591 4.527 -0.000 0.000 0.293 221 F C 1.634 177.459 175.800 0.042 0.000 1.163 221 F CA 0.456 58.477 58.000 0.035 0.000 1.488 221 F CB -0.832 38.173 39.000 0.008 0.000 1.116 221 F HN 0.009 nan 8.300 nan 0.000 0.613 222 A N 2.217 124.760 122.820 -0.462 0.000 1.874 222 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 222 A C 2.414 179.933 177.584 -0.108 0.000 1.189 222 A CA 1.192 53.022 52.037 -0.346 0.000 0.615 222 A CB -0.658 18.185 19.000 -0.261 0.000 0.830 222 A HN 0.578 nan 8.150 nan 0.000 0.443 223 K N 0.002 120.367 120.400 -0.059 0.000 2.189 223 K HA -0.249 4.071 4.320 -0.000 0.000 0.207 223 K C 0.850 177.452 176.600 0.002 0.000 1.046 223 K CA 1.920 58.197 56.287 -0.017 0.000 0.928 223 K CB -0.599 31.901 32.500 0.001 0.000 0.720 223 K HN 0.426 nan 8.250 nan 0.000 0.458 224 D N 0.646 121.060 120.400 0.024 0.000 2.224 224 D HA -0.034 4.606 4.640 -0.000 0.000 0.205 224 D C 0.373 176.697 176.300 0.041 0.000 0.965 224 D CA 0.619 54.646 54.000 0.046 0.000 0.852 224 D CB -0.039 40.813 40.800 0.086 0.000 0.947 224 D HN 0.190 nan 8.370 nan 0.000 0.494 225 I N 2.037 122.629 120.570 0.037 0.000 2.471 225 I HA 0.008 4.177 4.170 -0.000 0.000 0.286 225 I C 0.427 176.555 176.117 0.018 0.000 1.079 225 I CA 0.060 61.384 61.300 0.039 0.000 1.398 225 I CB 0.591 38.619 38.000 0.046 0.000 1.403 225 I HN -0.119 nan 8.210 nan 0.000 0.530 226 K N 5.159 125.567 120.400 0.013 0.000 2.637 226 K HA 0.743 5.062 4.320 -0.000 0.000 0.248 226 K C 0.114 176.692 176.600 -0.037 0.000 0.971 226 K CA -0.587 55.694 56.287 -0.009 0.000 0.858 226 K CB 1.416 33.905 32.500 -0.018 0.000 1.170 226 K HN 0.746 nan 8.250 nan 0.000 0.443 227 G N 3.321 112.096 108.800 -0.042 0.000 2.514 227 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.265 227 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.265 227 G C -0.417 174.472 174.900 -0.019 0.000 1.150 227 G CA 0.490 45.499 45.100 -0.151 0.000 0.959 227 G HN 1.193 nan 8.290 nan 0.000 0.556 228 Y N -1.984 118.323 120.300 0.011 0.000 3.141 228 Y HA 0.565 5.114 4.550 -0.000 0.000 0.226 228 Y C 1.063 176.971 175.900 0.012 0.000 0.951 228 Y CA 0.511 58.619 58.100 0.013 0.000 1.156 228 Y CB -0.169 38.298 38.460 0.012 0.000 1.256 228 Y HN 2.186 nan 8.280 nan 0.000 0.679 229 G N 0.256 109.059 108.800 0.006 0.000 3.288 229 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.195 229 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.195 229 G C 0.899 175.779 174.900 -0.033 0.000 1.093 229 G CA 0.524 45.638 45.100 0.024 0.000 0.852 229 G HN 0.610 nan 8.290 nan 0.000 0.453 230 T N -0.834 113.655 114.554 -0.107 0.000 3.045 230 T HA 0.328 4.678 4.350 -0.000 0.000 0.239 230 T C 1.049 175.681 174.700 -0.114 0.000 1.008 230 T CA 0.722 62.766 62.100 -0.093 0.000 1.143 230 T CB -0.137 68.680 68.868 -0.085 0.000 0.894 230 T HN 0.355 nan 8.240 nan 0.000 0.451 231 Q N 1.606 121.293 119.800 -0.188 0.000 2.398 231 Q HA 0.023 4.363 4.340 -0.000 0.000 0.329 231 Q C 0.564 176.511 176.000 -0.088 0.000 1.079 231 Q CA 0.573 56.288 55.803 -0.146 0.000 1.041 231 Q CB 0.564 29.189 28.738 -0.188 0.000 1.084 231 Q HN 0.497 nan 8.270 nan 0.000 0.386 232 K N 2.257 122.621 120.400 -0.060 0.000 2.348 232 K HA 0.142 4.462 4.320 -0.000 0.000 0.194 232 K C 0.923 177.505 176.600 -0.030 0.000 1.052 232 K CA 0.235 56.500 56.287 -0.037 0.000 1.004 232 K CB 0.386 32.869 32.500 -0.028 0.000 0.873 232 K HN 0.576 nan 8.250 nan 0.000 0.523 233 I N 0.000 120.549 120.570 -0.035 0.000 2.984 233 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 233 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 233 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494