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 1h7f_1_B DATA FIRST_RESID 1 DATA SEQUENCE SKAVIVIPAR YGSSRLPGKP LLDIVGKPMI QHVYERALQV AGVAEVWVAT DATA SEQUENCE DDPRVEQAVQ AFGGKAIMTR NDHESGTDRL VEVMHKVEAD IYINLQGDEP DATA SEQUENCE MIRPRDVETL LQGMRDDPAL PVATLCHAIS AAEAAEPSTV KVVVNTRQDA DATA SEQUENCE LYFSRSPIPY PRNAEKARYL KHVGIYAYRR DVLQNYSQLP ESMPEQAESL DATA SEQUENCE EQLRLMNAGI NIRTFEVAAT GPGVDTPACL EKVRALMAQE L 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.582 174.600 -0.030 0.000 1.055 1 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 2 K N 2.928 123.302 120.400 -0.043 0.000 2.297 2 K HA 0.714 5.034 4.320 -0.000 0.000 0.286 2 K C -0.189 176.349 176.600 -0.103 0.000 1.053 2 K CA -0.113 56.139 56.287 -0.059 0.000 0.940 2 K CB 0.801 33.269 32.500 -0.054 0.000 1.019 2 K HN 0.550 nan 8.250 nan 0.000 0.475 3 A N 3.670 126.438 122.820 -0.086 0.000 2.342 3 A HA 0.592 4.912 4.320 -0.000 0.000 0.323 3 A C -0.897 176.639 177.584 -0.081 0.000 1.125 3 A CA -0.747 51.227 52.037 -0.105 0.000 0.785 3 A CB 1.301 20.266 19.000 -0.058 0.000 1.221 3 A HN 0.591 nan 8.150 nan 0.000 0.463 4 V N 0.267 120.120 119.914 -0.101 0.000 2.876 4 V HA 0.772 4.892 4.120 -0.000 0.000 0.312 4 V C -0.638 175.501 176.094 0.075 0.000 1.085 4 V CA -0.808 61.501 62.300 0.015 0.000 0.945 4 V CB 1.532 33.396 31.823 0.069 0.000 1.017 4 V HN 0.722 nan 8.190 nan 0.000 0.428 5 I N 3.394 124.029 120.570 0.108 0.000 2.359 5 I HA 0.590 4.760 4.170 -0.000 0.000 0.294 5 I C -0.649 175.577 176.117 0.181 0.000 0.987 5 I CA -0.828 60.537 61.300 0.108 0.000 1.225 5 I CB 1.961 39.978 38.000 0.028 0.000 1.366 5 I HN 0.476 nan 8.210 nan 0.000 0.466 6 V N 7.588 127.614 119.914 0.186 0.000 2.540 6 V HA 0.460 4.579 4.120 -0.000 0.000 0.302 6 V C -0.167 176.021 176.094 0.157 0.000 1.035 6 V CA -0.500 61.921 62.300 0.201 0.000 0.873 6 V CB 2.091 34.011 31.823 0.162 0.000 0.992 6 V HN 0.458 nan 8.190 nan 0.000 0.428 7 I N 6.460 127.134 120.570 0.173 0.000 2.390 7 I HA 0.370 4.540 4.170 -0.000 0.000 0.283 7 I C -2.620 173.582 176.117 0.141 0.000 1.016 7 I CA -1.921 59.469 61.300 0.150 0.000 1.151 7 I CB 2.050 40.154 38.000 0.173 0.000 1.293 7 I HN 0.401 nan 8.210 nan 0.000 0.458 8 P HA 0.227 nan 4.420 nan 0.000 0.276 8 P C -0.676 176.681 177.300 0.096 0.000 1.235 8 P CA -0.220 62.929 63.100 0.083 0.000 0.772 8 P CB 1.055 32.784 31.700 0.049 0.000 0.871 9 A N 3.572 126.455 122.820 0.105 0.000 3.156 9 A HA 0.315 4.635 4.320 -0.000 0.000 0.311 9 A C 0.175 177.825 177.584 0.111 0.000 1.129 9 A CA -0.706 51.395 52.037 0.106 0.000 0.809 9 A CB 0.312 19.389 19.000 0.128 0.000 1.257 9 A HN 0.579 nan 8.150 nan 0.000 0.491 10 R N 0.057 120.617 120.500 0.100 0.000 2.582 10 R HA 0.340 4.680 4.340 -0.000 0.000 0.271 10 R C 0.483 176.863 176.300 0.134 0.000 1.078 10 R CA -0.324 55.849 56.100 0.121 0.000 1.127 10 R CB 0.474 30.836 30.300 0.103 0.000 1.038 10 R HN 0.488 nan 8.270 nan 0.000 0.500 11 Y N 2.049 122.375 120.300 0.043 0.000 2.200 11 Y HA 0.063 4.613 4.550 -0.000 0.000 0.290 11 Y C 1.224 177.144 175.900 0.034 0.000 1.137 11 Y CA 1.745 59.868 58.100 0.038 0.000 1.163 11 Y CB -0.369 38.110 38.460 0.031 0.000 0.988 11 Y HN 0.876 nan 8.280 nan 0.000 0.518 12 G N 0.121 109.021 108.800 0.167 0.000 2.594 12 G HA2 0.337 4.297 3.960 -0.000 0.000 0.243 12 G HA3 0.337 4.297 3.960 -0.000 0.000 0.243 12 G C -1.087 173.815 174.900 0.005 0.000 1.229 12 G CA 0.373 45.523 45.100 0.083 0.000 0.843 12 G HN 0.301 nan 8.290 nan 0.000 0.578 13 S N -1.167 114.530 115.700 -0.004 0.000 2.583 13 S HA 0.296 4.766 4.470 -0.000 0.000 0.294 13 S C 0.974 175.573 174.600 -0.002 0.000 1.121 13 S CA 0.303 58.497 58.200 -0.010 0.000 0.910 13 S CB 0.721 63.898 63.200 -0.037 0.000 1.102 13 S HN 1.406 nan 8.310 nan 0.000 0.451 14 S N 4.135 119.840 115.700 0.007 0.000 2.402 14 S HA 0.003 4.473 4.470 -0.000 0.000 0.229 14 S C 1.526 176.129 174.600 0.004 0.000 1.021 14 S CA 0.411 58.617 58.200 0.010 0.000 0.974 14 S CB -0.193 63.015 63.200 0.013 0.000 0.800 14 S HN 0.642 nan 8.310 nan 0.000 0.484 15 R N 0.261 120.760 120.500 -0.002 0.000 2.254 15 R HA 0.450 4.790 4.340 -0.000 0.000 0.193 15 R C 0.008 176.300 176.300 -0.013 0.000 0.929 15 R CA 0.310 56.408 56.100 -0.005 0.000 1.038 15 R CB -0.042 30.256 30.300 -0.004 0.000 1.009 15 R HN 0.414 nan 8.270 nan 0.000 0.512 16 L N 1.869 123.076 121.223 -0.026 0.000 2.475 16 L HA 0.336 4.676 4.340 -0.000 0.000 0.253 16 L C -2.546 174.274 176.870 -0.083 0.000 1.483 16 L CA -1.751 53.063 54.840 -0.044 0.000 0.869 16 L CB 2.090 44.123 42.059 -0.043 0.000 1.086 16 L HN -0.259 nan 8.230 nan 0.000 0.514 17 P HA 0.033 nan 4.420 nan 0.000 0.265 17 P C 0.956 178.059 177.300 -0.328 0.000 1.187 17 P CA 0.804 63.825 63.100 -0.131 0.000 0.766 17 P CB 0.657 32.346 31.700 -0.018 0.000 0.820 18 G N 2.235 110.540 108.800 -0.824 0.000 2.249 18 G HA2 -0.354 3.605 3.960 -0.000 0.000 0.273 18 G HA3 -0.354 3.605 3.960 -0.000 0.000 0.273 18 G C 1.096 175.702 174.900 -0.491 0.000 1.036 18 G CA 0.572 44.914 45.100 -1.263 0.000 0.824 18 G HN 0.617 nan 8.290 nan 0.000 0.504 19 K N 0.584 120.793 120.400 -0.318 0.000 2.059 19 K HA -0.131 4.189 4.320 -0.000 0.000 0.212 19 K C 0.440 176.994 176.600 -0.078 0.000 1.050 19 K CA 1.880 58.082 56.287 -0.142 0.000 0.927 19 K CB -0.306 32.140 32.500 -0.089 0.000 0.714 19 K HN 0.471 nan 8.250 nan 0.000 0.447 20 P HA -0.137 nan 4.420 nan 0.000 0.225 20 P C 0.771 178.100 177.300 0.047 0.000 1.148 20 P CA 1.198 64.311 63.100 0.023 0.000 0.779 20 P CB 0.045 31.782 31.700 0.062 0.000 0.780 21 L N -1.332 119.899 121.223 0.014 0.000 2.607 21 L HA 0.171 4.511 4.340 -0.000 0.000 0.228 21 L C 1.187 178.078 176.870 0.035 0.000 1.123 21 L CA -0.338 54.533 54.840 0.052 0.000 0.890 21 L CB -0.294 41.814 42.059 0.083 0.000 1.103 21 L HN -0.118 nan 8.230 nan 0.000 0.468 22 L N 1.014 122.242 121.223 0.010 0.000 2.499 22 L HA -0.019 4.321 4.340 -0.000 0.000 0.273 22 L C 0.278 177.170 176.870 0.036 0.000 1.195 22 L CA 0.051 54.898 54.840 0.011 0.000 0.882 22 L CB 0.336 42.391 42.059 -0.007 0.000 1.133 22 L HN 0.090 nan 8.230 nan 0.000 0.483 23 D N 4.040 124.461 120.400 0.035 0.000 2.390 23 D HA 0.360 5.000 4.640 -0.000 0.000 0.249 23 D C -0.633 175.697 176.300 0.051 0.000 1.144 23 D CA -0.044 53.985 54.000 0.048 0.000 0.880 23 D CB 0.653 41.474 40.800 0.036 0.000 1.182 23 D HN 0.261 nan 8.370 nan 0.000 0.451 24 I N 4.936 125.563 120.570 0.095 0.000 2.468 24 I HA 0.096 4.266 4.170 -0.000 0.000 0.284 24 I C 0.096 176.304 176.117 0.151 0.000 1.038 24 I CA -1.202 60.138 61.300 0.068 0.000 1.083 24 I CB 1.972 39.953 38.000 -0.032 0.000 1.223 24 I HN 0.520 nan 8.210 nan 0.000 0.443 25 V N 3.089 123.046 119.914 0.071 0.000 5.043 25 V HA -0.275 3.845 4.120 -0.000 0.000 0.267 25 V C 0.874 177.017 176.094 0.082 0.000 0.597 25 V CA 1.220 63.561 62.300 0.070 0.000 0.703 25 V CB -2.385 29.470 31.823 0.053 0.000 0.558 25 V HN 1.476 nan 8.190 nan 0.000 1.038 26 G N -0.845 107.991 108.800 0.060 0.000 2.238 26 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 26 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 26 G C 0.034 174.929 174.900 -0.008 0.000 0.996 26 G CA 0.226 45.340 45.100 0.023 0.000 0.632 26 G HN 1.079 nan 8.290 nan 0.000 0.503 27 K N 1.274 121.672 120.400 -0.004 0.000 2.435 27 K HA 0.579 4.899 4.320 -0.000 0.000 0.251 27 K C -2.815 173.780 176.600 -0.008 0.000 0.954 27 K CA -2.153 54.069 56.287 -0.107 0.000 0.820 27 K CB 3.153 35.405 32.500 -0.413 0.000 1.292 27 K HN -0.005 nan 8.250 nan 0.000 0.436 28 P HA -0.035 nan 4.420 nan 0.000 0.269 28 P C 0.355 177.718 177.300 0.105 0.000 1.215 28 P CA -0.054 63.083 63.100 0.062 0.000 0.780 28 P CB 0.718 32.471 31.700 0.087 0.000 0.898 29 M N 2.606 122.286 119.600 0.133 0.000 2.108 29 M HA -0.227 4.253 4.480 -0.000 0.000 0.257 29 M C 1.760 178.150 176.300 0.150 0.000 1.071 29 M CA 2.045 57.439 55.300 0.158 0.000 1.093 29 M CB -0.600 32.047 32.600 0.078 0.000 1.345 29 M HN 0.228 nan 8.290 nan 0.000 0.403 30 I N 0.485 121.134 120.570 0.132 0.000 2.335 30 I HA -0.320 3.850 4.170 -0.000 0.000 0.251 30 I C 2.335 178.545 176.117 0.154 0.000 1.129 30 I CA 1.756 63.158 61.300 0.170 0.000 1.402 30 I CB -0.487 37.639 38.000 0.210 0.000 1.069 30 I HN 0.515 nan 8.210 nan 0.000 0.424 31 Q N -0.840 118.939 119.800 -0.034 0.000 2.123 31 Q HA -0.218 4.122 4.340 -0.000 0.000 0.199 31 Q C 2.161 177.994 176.000 -0.279 0.000 0.966 31 Q CA 1.195 56.710 55.803 -0.479 0.000 0.845 31 Q CB -0.145 28.036 28.738 -0.929 0.000 0.907 31 Q HN 0.607 nan 8.270 nan 0.000 0.439 32 H N -0.723 118.282 119.070 -0.107 0.000 2.353 32 H HA -0.100 4.456 4.556 -0.000 0.000 0.300 32 H C 2.208 177.529 175.328 -0.012 0.000 1.090 32 H CA 1.653 57.664 56.048 -0.062 0.000 1.327 32 H CB 0.113 29.850 29.762 -0.042 0.000 1.383 32 H HN 0.156 nan 8.280 nan 0.000 0.508 33 V N 0.574 120.582 119.914 0.157 0.000 2.307 33 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 33 V C 2.246 178.408 176.094 0.112 0.000 1.045 33 V CA 1.726 64.097 62.300 0.117 0.000 1.024 33 V CB -0.861 31.035 31.823 0.123 0.000 0.651 33 V HN 0.323 nan 8.190 nan 0.000 0.449 34 Y N 1.138 121.463 120.300 0.041 0.000 2.224 34 Y HA -0.221 4.329 4.550 -0.000 0.000 0.289 34 Y C 2.537 178.440 175.900 0.007 0.000 1.146 34 Y CA 2.013 60.149 58.100 0.059 0.000 1.182 34 Y CB -0.063 38.493 38.460 0.161 0.000 0.983 34 Y HN 0.372 nan 8.280 nan 0.000 0.524 35 E N -0.611 119.671 120.200 0.138 0.000 2.107 35 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 35 E C 2.233 178.836 176.600 0.005 0.000 0.982 35 E CA 0.848 57.281 56.400 0.056 0.000 0.809 35 E CB -0.075 29.605 29.700 -0.033 0.000 0.756 35 E HN 0.481 nan 8.360 nan 0.000 0.459 36 R N 0.467 120.971 120.500 0.006 0.000 2.115 36 R HA -0.000 4.340 4.340 -0.000 0.000 0.226 36 R C 2.313 178.590 176.300 -0.038 0.000 1.100 36 R CA 0.905 57.001 56.100 -0.007 0.000 0.980 36 R CB -0.155 30.151 30.300 0.010 0.000 0.875 36 R HN 0.067 nan 8.270 nan 0.000 0.445 37 A N 1.234 124.011 122.820 -0.071 0.000 1.933 37 A HA -0.095 4.224 4.320 -0.000 0.000 0.218 37 A C 2.064 179.565 177.584 -0.138 0.000 1.175 37 A CA 1.034 53.002 52.037 -0.116 0.000 0.628 37 A CB -0.436 18.453 19.000 -0.184 0.000 0.814 37 A HN 0.184 nan 8.150 nan 0.000 0.444 38 L N -0.826 120.304 121.223 -0.155 0.000 2.362 38 L HA -0.169 4.171 4.340 -0.000 0.000 0.219 38 L C 2.296 179.131 176.870 -0.060 0.000 1.134 38 L CA 0.868 55.639 54.840 -0.113 0.000 0.807 38 L CB -0.349 41.675 42.059 -0.059 0.000 0.927 38 L HN 0.507 nan 8.230 nan 0.000 0.447 39 Q N -0.716 119.055 119.800 -0.048 0.000 2.403 39 Q HA 0.063 4.403 4.340 -0.000 0.000 0.203 39 Q C 0.117 176.095 176.000 -0.036 0.000 0.932 39 Q CA -0.068 55.715 55.803 -0.033 0.000 0.945 39 Q CB 0.540 29.263 28.738 -0.024 0.000 1.045 39 Q HN 0.243 nan 8.270 nan 0.000 0.511 40 V N 1.945 121.832 119.914 -0.045 0.000 2.427 40 V HA 0.242 4.362 4.120 -0.000 0.000 0.268 40 V C 0.314 176.385 176.094 -0.039 0.000 1.046 40 V CA -0.586 61.688 62.300 -0.042 0.000 0.970 40 V CB 0.483 32.280 31.823 -0.045 0.000 1.001 40 V HN 0.189 nan 8.190 nan 0.000 0.476 41 A N 4.232 127.031 122.820 -0.035 0.000 2.462 41 A HA 0.573 4.893 4.320 -0.000 0.000 0.243 41 A C 1.459 179.024 177.584 -0.033 0.000 1.076 41 A CA 0.549 52.567 52.037 -0.032 0.000 0.773 41 A CB 0.008 18.991 19.000 -0.029 0.000 1.010 41 A HN 2.039 nan 8.150 nan 0.000 0.493 42 G N 0.411 109.193 108.800 -0.029 0.000 2.175 42 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.244 42 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.244 42 G C 0.083 174.966 174.900 -0.029 0.000 0.982 42 G CA 0.091 45.173 45.100 -0.029 0.000 0.641 42 G HN 1.411 nan 8.290 nan 0.000 0.527 43 V N 0.741 120.638 119.914 -0.030 0.000 2.472 43 V HA 0.720 4.840 4.120 -0.000 0.000 0.290 43 V C 1.318 177.399 176.094 -0.022 0.000 1.037 43 V CA 0.328 62.611 62.300 -0.028 0.000 0.908 43 V CB 1.446 33.249 31.823 -0.032 0.000 0.985 43 V HN 0.714 nan 8.190 nan 0.000 0.454 44 A N 3.831 126.644 122.820 -0.011 0.000 1.984 44 A HA 0.252 4.572 4.320 -0.000 0.000 0.214 44 A C 0.660 178.251 177.584 0.012 0.000 1.173 44 A CA 0.633 52.671 52.037 0.002 0.000 0.673 44 A CB 0.105 19.111 19.000 0.010 0.000 0.830 44 A HN 0.840 nan 8.150 nan 0.000 0.453 45 E N -1.578 118.641 120.200 0.031 0.000 2.392 45 E HA 0.536 4.886 4.350 -0.000 0.000 0.279 45 E C -1.923 174.687 176.600 0.017 0.000 0.964 45 E CA -0.733 55.680 56.400 0.021 0.000 0.777 45 E CB 2.507 32.328 29.700 0.202 0.000 1.249 45 E HN -0.052 nan 8.360 nan 0.000 0.449 46 V N 1.725 121.550 119.914 -0.149 0.000 2.531 46 V HA 0.486 4.606 4.120 -0.000 0.000 0.301 46 V C -1.315 174.693 176.094 -0.142 0.000 1.034 46 V CA -0.715 61.490 62.300 -0.157 0.000 0.865 46 V CB 0.793 32.327 31.823 -0.481 0.000 0.995 46 V HN 0.600 nan 8.190 nan 0.000 0.424 47 W N 2.612 123.958 121.300 0.075 0.000 2.844 47 W HA 0.754 5.414 4.660 -0.000 0.000 0.340 47 W C -0.757 175.873 176.519 0.185 0.000 1.093 47 W CA -0.791 56.653 57.345 0.165 0.000 1.212 47 W CB 2.065 31.593 29.460 0.113 0.000 1.422 47 W HN 0.277 nan 8.180 nan 0.000 0.515 48 V N 3.020 123.221 119.914 0.477 0.000 2.384 48 V HA 0.718 4.838 4.120 -0.000 0.000 0.287 48 V C -0.054 176.206 176.094 0.276 0.000 1.020 48 V CA -1.005 61.496 62.300 0.336 0.000 0.850 48 V CB 0.879 32.874 31.823 0.287 0.000 0.987 48 V HN 0.615 nan 8.190 nan 0.000 0.436 49 A N 3.751 126.693 122.820 0.202 0.000 2.260 49 A HA 0.812 5.132 4.320 -0.000 0.000 0.314 49 A C -0.048 177.611 177.584 0.124 0.000 1.257 49 A CA -0.307 51.814 52.037 0.140 0.000 0.871 49 A CB 1.309 20.357 19.000 0.081 0.000 1.166 49 A HN 0.764 nan 8.150 nan 0.000 0.522 50 T N -0.042 114.582 114.554 0.116 0.000 2.841 50 T HA 0.496 4.846 4.350 -0.000 0.000 0.296 50 T C -0.311 174.447 174.700 0.097 0.000 1.166 50 T CA 0.100 62.267 62.100 0.112 0.000 1.007 50 T CB 1.471 70.409 68.868 0.117 0.000 1.253 50 T HN 0.667 nan 8.240 nan 0.000 0.511 51 D N 0.130 120.588 120.400 0.097 0.000 2.449 51 D HA 0.172 4.812 4.640 -0.000 0.000 0.210 51 D C 0.066 176.392 176.300 0.043 0.000 1.094 51 D CA -0.013 54.029 54.000 0.069 0.000 0.846 51 D CB 0.381 41.224 40.800 0.072 0.000 1.003 51 D HN 0.415 nan 8.370 nan 0.000 0.504 52 D N 0.452 120.885 120.400 0.055 0.000 2.278 52 D HA 0.220 4.860 4.640 -0.000 0.000 0.245 52 D C -1.898 174.398 176.300 -0.006 0.000 1.052 52 D CA -2.031 51.967 54.000 -0.003 0.000 0.834 52 D CB 3.107 43.897 40.800 -0.016 0.000 1.194 52 D HN -0.273 nan 8.370 nan 0.000 0.481 53 P HA -0.024 nan 4.420 nan 0.000 0.220 53 P C 1.107 178.392 177.300 -0.026 0.000 1.148 53 P CA 0.913 63.995 63.100 -0.030 0.000 0.803 53 P CB 0.408 32.081 31.700 -0.045 0.000 0.782 54 R N -0.853 119.620 120.500 -0.044 0.000 2.092 54 R HA -0.042 4.298 4.340 -0.000 0.000 0.231 54 R C 1.953 178.289 176.300 0.059 0.000 1.119 54 R CA 1.067 57.163 56.100 -0.006 0.000 0.970 54 R CB -0.891 29.387 30.300 -0.037 0.000 0.864 54 R HN 0.123 nan 8.270 nan 0.000 0.440 55 V N 0.823 120.795 119.914 0.096 0.000 2.488 55 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 55 V C 2.272 178.391 176.094 0.041 0.000 1.046 55 V CA 1.646 64.014 62.300 0.114 0.000 1.053 55 V CB -0.416 31.504 31.823 0.162 0.000 0.679 55 V HN 0.367 nan 8.190 nan 0.000 0.458 56 E N 0.029 120.243 120.200 0.024 0.000 2.058 56 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 56 E C 2.276 178.839 176.600 -0.062 0.000 0.997 56 E CA 1.439 57.833 56.400 -0.009 0.000 0.801 56 E CB -0.030 29.673 29.700 0.006 0.000 0.746 56 E HN 0.527 nan 8.360 nan 0.000 0.450 57 Q N -0.171 119.601 119.800 -0.047 0.000 2.119 57 Q HA -0.082 4.258 4.340 -0.000 0.000 0.201 57 Q C 2.075 178.017 176.000 -0.097 0.000 0.972 57 Q CA 1.254 57.017 55.803 -0.066 0.000 0.847 57 Q CB -0.281 28.434 28.738 -0.038 0.000 0.903 57 Q HN 0.379 nan 8.270 nan 0.000 0.433 58 A N 0.289 123.071 122.820 -0.063 0.000 1.969 58 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 58 A C 2.413 179.857 177.584 -0.233 0.000 1.169 58 A CA 1.230 53.238 52.037 -0.048 0.000 0.635 58 A CB -0.440 18.592 19.000 0.054 0.000 0.810 58 A HN 0.196 nan 8.150 nan 0.000 0.445 59 V N -0.141 119.544 119.914 -0.381 0.000 2.323 59 V HA -0.265 3.855 4.120 -0.000 0.000 0.244 59 V C 2.549 177.995 176.094 -1.080 0.000 1.041 59 V CA 2.084 63.809 62.300 -0.958 0.000 1.025 59 V CB -0.818 30.709 31.823 -0.494 0.000 0.656 59 V HN 0.635 nan 8.190 nan 0.000 0.451 60 Q N -0.192 119.291 119.800 -0.529 0.000 2.226 60 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 60 Q C 2.348 178.151 176.000 -0.330 0.000 0.975 60 Q CA 1.465 57.040 55.803 -0.381 0.000 0.866 60 Q CB -0.350 28.265 28.738 -0.206 0.000 0.915 60 Q HN 0.682 nan 8.270 nan 0.000 0.440 61 A N 1.138 123.778 122.820 -0.300 0.000 1.930 61 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 61 A C 1.616 179.149 177.584 -0.085 0.000 1.175 61 A CA 1.179 53.130 52.037 -0.145 0.000 0.627 61 A CB -0.606 18.355 19.000 -0.063 0.000 0.815 61 A HN 0.554 nan 8.150 nan 0.000 0.443 62 F N -2.119 117.764 119.950 -0.112 0.000 2.732 62 F HA 0.502 5.029 4.527 -0.000 0.000 0.303 62 F C 1.170 176.885 175.800 -0.142 0.000 1.110 62 F CA -0.189 57.738 58.000 -0.121 0.000 1.355 62 F CB -0.604 38.317 39.000 -0.132 0.000 1.081 62 F HN 0.325 nan 8.300 nan 0.000 0.565 63 G N -0.099 108.589 108.800 -0.186 0.000 2.157 63 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.239 63 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.239 63 G C 0.649 175.406 174.900 -0.238 0.000 0.982 63 G CA -0.251 44.766 45.100 -0.139 0.000 0.650 63 G HN 0.925 nan 8.290 nan 0.000 0.527 64 G N -0.495 107.945 108.800 -0.599 0.000 2.580 64 G HA2 0.569 4.529 3.960 -0.000 0.000 0.278 64 G HA3 0.569 4.529 3.960 -0.000 0.000 0.278 64 G C -0.116 174.499 174.900 -0.475 0.000 1.212 64 G CA -0.495 44.148 45.100 -0.763 0.000 0.939 64 G HN 0.381 nan 8.290 nan 0.000 0.513 65 K N -0.267 119.954 120.400 -0.297 0.000 2.182 65 K HA 0.634 4.954 4.320 -0.000 0.000 0.262 65 K C -0.450 176.121 176.600 -0.049 0.000 0.957 65 K CA -0.367 55.745 56.287 -0.291 0.000 0.842 65 K CB 2.105 34.157 32.500 -0.746 0.000 1.099 65 K HN 0.575 nan 8.250 nan 0.000 0.438 66 A N 3.124 125.997 122.820 0.088 0.000 2.498 66 A HA 0.724 5.044 4.320 -0.000 0.000 0.298 66 A C -1.504 176.293 177.584 0.356 0.000 1.075 66 A CA -0.772 51.407 52.037 0.236 0.000 0.714 66 A CB 1.140 20.181 19.000 0.070 0.000 1.299 66 A HN 0.802 nan 8.150 nan 0.000 0.407 67 I N 1.825 122.583 120.570 0.313 0.000 2.533 67 I HA 0.451 4.620 4.170 -0.000 0.000 0.290 67 I C -0.844 175.337 176.117 0.107 0.000 1.056 67 I CA -0.966 60.446 61.300 0.187 0.000 1.057 67 I CB 1.487 39.523 38.000 0.058 0.000 1.240 67 I HN 0.618 nan 8.210 nan 0.000 0.423 68 M N 6.252 125.896 119.600 0.073 0.000 2.200 68 M HA 0.275 4.755 4.480 -0.000 0.000 0.355 68 M C 0.043 176.372 176.300 0.047 0.000 1.283 68 M CA 0.116 55.449 55.300 0.055 0.000 1.124 68 M CB 0.629 33.251 32.600 0.036 0.000 1.625 68 M HN 0.693 nan 8.290 nan 0.000 0.463 69 T N 1.765 116.358 114.554 0.064 0.000 2.907 69 T HA 0.658 5.008 4.350 -0.000 0.000 0.290 69 T C 0.098 174.839 174.700 0.068 0.000 1.066 69 T CA -1.171 60.984 62.100 0.091 0.000 1.012 69 T CB 1.594 70.546 68.868 0.139 0.000 1.184 69 T HN 0.628 nan 8.240 nan 0.000 0.522 70 R N 1.589 122.108 120.500 0.033 0.000 2.756 70 R HA 0.141 4.481 4.340 -0.000 0.000 0.264 70 R C 1.550 177.765 176.300 -0.142 0.000 1.026 70 R CA 0.111 56.126 56.100 -0.141 0.000 1.121 70 R CB 0.225 30.300 30.300 -0.375 0.000 0.999 70 R HN 0.851 nan 8.270 nan 0.000 0.449 71 N N 1.240 119.870 118.700 -0.117 0.000 2.336 71 N HA -0.094 4.646 4.740 -0.000 0.000 0.189 71 N C -0.237 175.222 175.510 -0.086 0.000 1.113 71 N CA 0.390 53.405 53.050 -0.059 0.000 0.858 71 N CB 0.236 38.707 38.487 -0.027 0.000 0.970 71 N HN 0.584 nan 8.380 nan 0.000 0.471 72 D N -0.580 119.705 120.400 -0.192 0.000 2.328 72 D HA -0.010 4.629 4.640 -0.000 0.000 0.221 72 D C 0.066 176.289 176.300 -0.128 0.000 1.072 72 D CA -0.217 53.695 54.000 -0.148 0.000 0.850 72 D CB -0.522 40.197 40.800 -0.135 0.000 0.922 72 D HN 0.127 nan 8.370 nan 0.000 0.516 73 H N 1.145 120.218 119.070 0.005 0.000 2.732 73 H HA 0.156 4.712 4.556 -0.000 0.000 0.351 73 H C 0.751 176.084 175.328 0.008 0.000 1.090 73 H CA 0.327 56.376 56.048 0.002 0.000 1.431 73 H CB 1.207 30.965 29.762 -0.007 0.000 1.447 73 H HN 0.259 nan 8.280 nan 0.000 0.582 74 E N 1.208 121.495 120.200 0.145 0.000 2.318 74 E HA 0.022 4.372 4.350 -0.000 0.000 0.193 74 E C 0.217 176.857 176.600 0.067 0.000 0.998 74 E CA 0.314 56.764 56.400 0.084 0.000 0.859 74 E CB 0.475 30.215 29.700 0.067 0.000 0.812 74 E HN 0.562 nan 8.360 nan 0.000 0.492 75 S N -1.955 113.779 115.700 0.056 0.000 2.638 75 S HA 0.471 4.941 4.470 -0.000 0.000 0.274 75 S C 0.941 175.518 174.600 -0.038 0.000 1.157 75 S CA -0.528 57.680 58.200 0.012 0.000 0.826 75 S CB 1.240 64.438 63.200 -0.003 0.000 1.139 75 S HN 0.017 nan 8.310 nan 0.000 0.474 76 G N 0.540 109.315 108.800 -0.041 0.000 2.443 76 G HA2 -0.021 3.938 3.960 -0.000 0.000 0.219 76 G HA3 -0.021 3.938 3.960 -0.000 0.000 0.219 76 G C 0.969 175.762 174.900 -0.178 0.000 1.131 76 G CA 1.346 46.404 45.100 -0.070 0.000 0.775 76 G HN 0.749 nan 8.290 nan 0.000 0.547 77 T N 1.018 115.435 114.554 -0.228 0.000 2.737 77 T HA -0.087 4.263 4.350 -0.000 0.000 0.265 77 T C 1.955 176.346 174.700 -0.515 0.000 1.038 77 T CA 1.305 63.145 62.100 -0.435 0.000 1.144 77 T CB -0.244 68.324 68.868 -0.500 0.000 0.866 77 T HN 0.214 nan 8.240 nan 0.000 0.434 78 D N 0.652 120.829 120.400 -0.372 0.000 2.178 78 D HA -0.076 4.564 4.640 -0.000 0.000 0.201 78 D C 2.282 178.169 176.300 -0.689 0.000 0.980 78 D CA 0.799 54.572 54.000 -0.378 0.000 0.842 78 D CB -0.175 40.538 40.800 -0.145 0.000 0.948 78 D HN 0.289 nan 8.370 nan 0.000 0.472 79 R N 0.324 120.423 120.500 -0.668 0.000 2.092 79 R HA -0.111 4.229 4.340 -0.000 0.000 0.231 79 R C 2.328 178.387 176.300 -0.401 0.000 1.119 79 R CA 0.532 56.240 56.100 -0.653 0.000 0.970 79 R CB -0.222 29.928 30.300 -0.250 0.000 0.864 79 R HN 0.075 nan 8.270 nan 0.000 0.440 80 L N 0.440 121.439 121.223 -0.372 0.000 2.093 80 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 80 L C 1.948 178.552 176.870 -0.443 0.000 1.085 80 L CA 1.442 56.065 54.840 -0.362 0.000 0.755 80 L CB -0.274 41.544 42.059 -0.403 0.000 0.904 80 L HN -0.037 nan 8.230 nan 0.000 0.435 81 V N -0.137 119.498 119.914 -0.465 0.000 2.407 81 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 81 V C 2.587 178.551 176.094 -0.217 0.000 1.055 81 V CA 1.986 64.053 62.300 -0.389 0.000 1.049 81 V CB -0.619 31.035 31.823 -0.283 0.000 0.662 81 V HN 0.620 nan 8.190 nan 0.000 0.455 82 E N -0.052 120.045 120.200 -0.171 0.000 2.106 82 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 82 E C 2.139 178.713 176.600 -0.044 0.000 0.984 82 E CA 1.374 57.770 56.400 -0.006 0.000 0.806 82 E CB 0.084 29.807 29.700 0.038 0.000 0.750 82 E HN 0.460 nan 8.360 nan 0.000 0.458 83 V N 1.818 121.638 119.914 -0.158 0.000 2.453 83 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 83 V C 2.492 178.454 176.094 -0.220 0.000 1.048 83 V CA 1.622 63.811 62.300 -0.185 0.000 1.049 83 V CB -0.459 31.250 31.823 -0.190 0.000 0.672 83 V HN 0.484 nan 8.190 nan 0.000 0.457 84 M N -0.173 119.204 119.600 -0.371 0.000 2.195 84 M HA -0.223 4.257 4.480 -0.000 0.000 0.260 84 M C 2.127 178.256 176.300 -0.284 0.000 1.066 84 M CA 1.959 56.959 55.300 -0.501 0.000 1.089 84 M CB -0.968 31.122 32.600 -0.851 0.000 1.377 84 M HN 0.456 nan 8.290 nan 0.000 0.411 85 H N 0.001 118.985 119.070 -0.145 0.000 2.462 85 H HA -0.011 4.545 4.556 -0.000 0.000 0.292 85 H C 1.715 176.999 175.328 -0.074 0.000 1.049 85 H CA 1.314 57.310 56.048 -0.086 0.000 1.334 85 H CB 0.088 29.804 29.762 -0.078 0.000 1.404 85 H HN 0.496 nan 8.280 nan 0.000 0.544 86 K N 0.237 120.634 120.400 -0.005 0.000 2.244 86 K HA 0.129 4.449 4.320 -0.000 0.000 0.200 86 K C 0.351 176.880 176.600 -0.118 0.000 1.052 86 K CA 0.197 56.443 56.287 -0.069 0.000 0.980 86 K CB 1.036 33.459 32.500 -0.128 0.000 0.838 86 K HN -0.135 nan 8.250 nan 0.000 0.481 87 V N 3.365 123.191 119.914 -0.147 0.000 2.311 87 V HA 0.132 4.252 4.120 -0.000 0.000 0.275 87 V C -0.549 175.579 176.094 0.056 0.000 1.022 87 V CA -0.692 61.529 62.300 -0.132 0.000 0.830 87 V CB 1.051 32.676 31.823 -0.330 0.000 1.012 87 V HN 0.150 nan 8.190 nan 0.000 0.452 88 E N 3.809 124.033 120.200 0.040 0.000 2.259 88 E HA 0.658 5.008 4.350 -0.000 0.000 0.281 88 E C 0.021 176.607 176.600 -0.024 0.000 1.037 88 E CA -0.037 56.397 56.400 0.058 0.000 0.854 88 E CB 1.578 31.300 29.700 0.036 0.000 1.051 88 E HN 0.817 nan 8.360 nan 0.000 0.409 89 A N 2.986 125.737 122.820 -0.114 0.000 2.581 89 A HA 0.299 4.619 4.320 -0.000 0.000 0.290 89 A C -0.469 176.952 177.584 -0.273 0.000 1.119 89 A CA -0.718 51.119 52.037 -0.333 0.000 0.670 89 A CB 1.325 19.890 19.000 -0.726 0.000 1.280 89 A HN 0.563 nan 8.150 nan 0.000 0.425 90 D N -0.414 119.855 120.400 -0.219 0.000 2.323 90 D HA 0.203 4.843 4.640 -0.000 0.000 0.218 90 D C 0.122 176.379 176.300 -0.072 0.000 0.973 90 D CA 1.310 55.261 54.000 -0.083 0.000 0.890 90 D CB 0.433 41.209 40.800 -0.040 0.000 1.011 90 D HN 0.467 nan 8.370 nan 0.000 0.499 91 I N 0.666 121.133 120.570 -0.172 0.000 2.465 91 I HA 0.234 4.404 4.170 -0.000 0.000 0.291 91 I C -1.255 174.748 176.117 -0.189 0.000 1.014 91 I CA -0.835 60.428 61.300 -0.062 0.000 1.093 91 I CB 1.773 39.764 38.000 -0.015 0.000 1.267 91 I HN -0.233 nan 8.210 nan 0.000 0.431 92 Y N 6.091 126.450 120.300 0.098 0.000 2.328 92 Y HA 0.548 5.098 4.550 -0.000 0.000 0.336 92 Y C 0.008 176.004 175.900 0.160 0.000 0.960 92 Y CA -0.613 57.548 58.100 0.102 0.000 1.134 92 Y CB 1.547 40.044 38.460 0.062 0.000 1.166 92 Y HN 0.318 nan 8.280 nan 0.000 0.464 93 I N 3.251 123.965 120.570 0.241 0.000 2.359 93 I HA 0.230 4.399 4.170 -0.000 0.000 0.294 93 I C -0.492 175.756 176.117 0.218 0.000 0.987 93 I CA -0.676 60.745 61.300 0.202 0.000 1.225 93 I CB 1.328 39.393 38.000 0.107 0.000 1.366 93 I HN 0.573 nan 8.210 nan 0.000 0.466 94 N N 7.004 125.857 118.700 0.256 0.000 2.469 94 N HA 0.469 5.209 4.740 -0.000 0.000 0.253 94 N C -1.214 174.402 175.510 0.178 0.000 0.970 94 N CA -0.253 52.934 53.050 0.227 0.000 0.940 94 N CB 0.846 39.519 38.487 0.309 0.000 1.128 94 N HN 0.457 nan 8.380 nan 0.000 0.503 95 L N 2.091 123.390 121.223 0.127 0.000 2.325 95 L HA 0.432 4.772 4.340 -0.000 0.000 0.278 95 L C 0.113 177.036 176.870 0.088 0.000 1.023 95 L CA -1.080 53.814 54.840 0.091 0.000 0.811 95 L CB 1.545 43.644 42.059 0.067 0.000 1.249 95 L HN 0.310 nan 8.230 nan 0.000 0.431 96 Q N 1.513 121.353 119.800 0.068 0.000 2.296 96 Q HA 0.105 4.445 4.340 -0.000 0.000 0.262 96 Q C 0.981 177.019 176.000 0.063 0.000 0.981 96 Q CA 0.085 55.926 55.803 0.062 0.000 0.905 96 Q CB 1.328 30.090 28.738 0.040 0.000 1.186 96 Q HN 0.859 nan 8.270 nan 0.000 0.399 97 G N 2.339 111.182 108.800 0.072 0.000 2.625 97 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.214 97 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.214 97 G C 0.295 175.234 174.900 0.064 0.000 1.132 97 G CA 0.471 45.621 45.100 0.083 0.000 0.782 97 G HN 0.620 nan 8.290 nan 0.000 0.538 98 D N -0.618 119.808 120.400 0.043 0.000 2.593 98 D HA 0.102 4.742 4.640 -0.000 0.000 0.241 98 D C 0.151 176.459 176.300 0.013 0.000 1.257 98 D CA -0.335 53.680 54.000 0.026 0.000 0.828 98 D CB -0.032 40.777 40.800 0.016 0.000 1.049 98 D HN 0.255 nan 8.370 nan 0.000 0.490 99 E N 1.550 121.760 120.200 0.017 0.000 3.037 99 E HA 0.148 4.498 4.350 -0.000 0.000 0.220 99 E C -1.984 174.617 176.600 0.002 0.000 1.142 99 E CA -1.530 54.871 56.400 0.001 0.000 0.888 99 E CB 1.801 31.500 29.700 -0.001 0.000 1.329 99 E HN 0.067 nan 8.360 nan 0.000 0.409 100 P HA -0.078 nan 4.420 nan 0.000 0.237 100 P C 0.834 178.108 177.300 -0.043 0.000 1.178 100 P CA 0.729 63.819 63.100 -0.016 0.000 0.766 100 P CB 0.217 31.870 31.700 -0.079 0.000 0.876 101 M N -0.754 118.817 119.600 -0.049 0.000 2.453 101 M HA 0.128 4.608 4.480 -0.000 0.000 0.239 101 M C 0.699 176.979 176.300 -0.034 0.000 1.151 101 M CA -0.781 54.489 55.300 -0.050 0.000 0.989 101 M CB -0.178 32.386 32.600 -0.060 0.000 1.548 101 M HN -0.125 nan 8.290 nan 0.000 0.479 102 I N 2.037 122.595 120.570 -0.021 0.000 2.775 102 I HA -0.064 4.106 4.170 -0.000 0.000 0.290 102 I C 0.280 176.385 176.117 -0.019 0.000 1.203 102 I CA 0.563 61.852 61.300 -0.018 0.000 1.433 102 I CB 0.342 38.338 38.000 -0.006 0.000 1.354 102 I HN 0.202 nan 8.210 nan 0.000 0.579 103 R N 8.180 128.665 120.500 -0.024 0.000 2.229 103 R HA 0.284 4.623 4.340 -0.000 0.000 0.328 103 R C -1.763 174.523 176.300 -0.024 0.000 1.009 103 R CA -1.364 54.721 56.100 -0.025 0.000 0.864 103 R CB 0.590 30.873 30.300 -0.029 0.000 1.085 103 R HN 0.487 nan 8.270 nan 0.000 0.453 104 P HA -0.181 nan 4.420 nan 0.000 0.217 104 P C 0.920 178.201 177.300 -0.032 0.000 1.148 104 P CA 1.010 64.093 63.100 -0.028 0.000 0.828 104 P CB 0.288 31.972 31.700 -0.026 0.000 0.783 105 R N -0.201 120.280 120.500 -0.031 0.000 2.105 105 R HA -0.117 4.223 4.340 -0.000 0.000 0.239 105 R C 1.583 177.858 176.300 -0.042 0.000 1.135 105 R CA 1.370 57.449 56.100 -0.035 0.000 0.967 105 R CB -1.539 28.744 30.300 -0.029 0.000 0.861 105 R HN 0.288 nan 8.270 nan 0.000 0.442 106 D N -0.071 120.308 120.400 -0.035 0.000 2.178 106 D HA -0.083 4.557 4.640 -0.000 0.000 0.202 106 D C 1.890 178.162 176.300 -0.046 0.000 0.974 106 D CA 0.731 54.711 54.000 -0.034 0.000 0.841 106 D CB 0.017 40.805 40.800 -0.020 0.000 0.953 106 D HN 0.016 nan 8.370 nan 0.000 0.478 107 V N 0.838 120.726 119.914 -0.043 0.000 2.719 107 V HA -0.124 3.996 4.120 -0.000 0.000 0.252 107 V C 2.129 178.183 176.094 -0.067 0.000 1.065 107 V CA 1.188 63.462 62.300 -0.045 0.000 1.086 107 V CB -0.383 31.422 31.823 -0.030 0.000 0.700 107 V HN 0.152 nan 8.190 nan 0.000 0.467 108 E N 0.089 120.248 120.200 -0.070 0.000 2.107 108 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 108 E C 2.311 178.834 176.600 -0.127 0.000 0.982 108 E CA 1.541 57.892 56.400 -0.082 0.000 0.809 108 E CB -0.206 29.456 29.700 -0.063 0.000 0.756 108 E HN 0.523 nan 8.360 nan 0.000 0.459 109 T N 1.676 116.144 114.554 -0.143 0.000 2.708 109 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 109 T C 1.857 176.305 174.700 -0.420 0.000 1.037 109 T CA 0.928 62.891 62.100 -0.229 0.000 1.146 109 T CB -0.241 68.529 68.868 -0.164 0.000 0.865 109 T HN 0.045 nan 8.240 nan 0.000 0.435 110 L N 0.719 121.751 121.223 -0.318 0.000 2.046 110 L HA 0.038 4.378 4.340 -0.000 0.000 0.208 110 L C 2.207 178.921 176.870 -0.259 0.000 1.077 110 L CA 1.526 56.172 54.840 -0.324 0.000 0.747 110 L CB -0.535 41.461 42.059 -0.104 0.000 0.896 110 L HN 0.247 nan 8.230 nan 0.000 0.432 111 L N -1.163 119.962 121.223 -0.164 0.000 2.056 111 L HA -0.220 4.119 4.340 -0.000 0.000 0.207 111 L C 2.586 179.383 176.870 -0.123 0.000 1.078 111 L CA 1.372 56.150 54.840 -0.105 0.000 0.749 111 L CB -0.227 41.789 42.059 -0.072 0.000 0.901 111 L HN 0.423 nan 8.230 nan 0.000 0.433 112 Q N -0.008 119.692 119.800 -0.168 0.000 2.084 112 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 112 Q C 1.955 177.860 176.000 -0.157 0.000 0.978 112 Q CA 1.997 57.714 55.803 -0.144 0.000 0.844 112 Q CB -0.665 27.983 28.738 -0.150 0.000 0.898 112 Q HN 0.490 nan 8.270 nan 0.000 0.426 113 G N 0.007 108.607 108.800 -0.332 0.000 2.440 113 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 113 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 113 G C 1.300 176.222 174.900 0.037 0.000 1.154 113 G CA 1.135 46.095 45.100 -0.234 0.000 0.767 113 G HN 0.290 nan 8.290 nan 0.000 0.552 114 M N 0.031 119.631 119.600 -0.000 0.000 2.229 114 M HA 0.047 4.527 4.480 -0.000 0.000 0.264 114 M C 2.564 178.886 176.300 0.036 0.000 1.063 114 M CA 0.998 56.331 55.300 0.055 0.000 1.114 114 M CB -0.723 31.901 32.600 0.040 0.000 1.387 114 M HN 0.213 nan 8.290 nan 0.000 0.420 115 R N -0.023 120.479 120.500 0.003 0.000 2.119 115 R HA -0.084 4.256 4.340 -0.000 0.000 0.222 115 R C 1.398 177.707 176.300 0.014 0.000 1.088 115 R CA 0.819 56.922 56.100 0.004 0.000 0.984 115 R CB -0.064 30.228 30.300 -0.014 0.000 0.884 115 R HN 0.309 nan 8.270 nan 0.000 0.447 116 D N 0.256 120.667 120.400 0.019 0.000 2.312 116 D HA -0.081 4.558 4.640 -0.000 0.000 0.211 116 D C -0.127 176.202 176.300 0.048 0.000 0.964 116 D CA 1.146 55.165 54.000 0.032 0.000 0.877 116 D CB 0.088 40.912 40.800 0.039 0.000 0.924 116 D HN 0.041 nan 8.370 nan 0.000 0.515 117 D N -1.223 119.214 120.400 0.061 0.000 2.330 117 D HA 0.165 4.805 4.640 -0.000 0.000 0.249 117 D C -2.186 174.149 176.300 0.058 0.000 1.306 117 D CA -1.946 52.092 54.000 0.063 0.000 0.956 117 D CB 1.711 42.561 40.800 0.083 0.000 1.261 117 D HN -0.219 nan 8.370 nan 0.000 0.544 118 P HA -0.015 nan 4.420 nan 0.000 0.225 118 P C 0.888 178.216 177.300 0.047 0.000 1.148 118 P CA 0.754 63.879 63.100 0.042 0.000 0.779 118 P CB 0.411 32.131 31.700 0.032 0.000 0.780 119 A N -1.191 121.657 122.820 0.047 0.000 2.123 119 A HA 0.036 4.356 4.320 -0.000 0.000 0.214 119 A C 0.928 178.545 177.584 0.056 0.000 1.152 119 A CA 0.034 52.099 52.037 0.047 0.000 0.728 119 A CB -0.948 18.076 19.000 0.038 0.000 0.814 119 A HN 0.143 nan 8.150 nan 0.000 0.464 120 L N 1.044 122.307 121.223 0.066 0.000 2.477 120 L HA 0.268 4.608 4.340 -0.000 0.000 0.272 120 L C -1.812 175.109 176.870 0.087 0.000 1.157 120 L CA -1.419 53.468 54.840 0.078 0.000 0.889 120 L CB 0.934 43.054 42.059 0.102 0.000 1.158 120 L HN -0.008 nan 8.230 nan 0.000 0.473 121 P HA 0.056 nan 4.420 nan 0.000 0.220 121 P C -0.735 176.633 177.300 0.113 0.000 1.154 121 P CA 0.467 63.630 63.100 0.106 0.000 0.830 121 P CB 0.447 32.209 31.700 0.104 0.000 0.803 122 V N -1.153 118.814 119.914 0.087 0.000 2.971 122 V HA 0.759 4.879 4.120 -0.000 0.000 0.309 122 V C -0.722 175.415 176.094 0.072 0.000 1.130 122 V CA -1.012 61.306 62.300 0.031 0.000 0.964 122 V CB 1.955 33.783 31.823 0.009 0.000 1.029 122 V HN 0.055 nan 8.190 nan 0.000 0.427 123 A N 1.870 124.735 122.820 0.076 0.000 2.498 123 A HA 0.991 5.311 4.320 -0.000 0.000 0.298 123 A C -0.576 177.090 177.584 0.136 0.000 1.075 123 A CA -0.443 51.702 52.037 0.181 0.000 0.714 123 A CB 2.417 21.623 19.000 0.343 0.000 1.299 123 A HN 0.905 nan 8.150 nan 0.000 0.407 124 T N -0.074 114.577 114.554 0.162 0.000 2.731 124 T HA 0.665 5.015 4.350 -0.000 0.000 0.300 124 T C -1.438 173.353 174.700 0.152 0.000 1.283 124 T CA -0.402 61.728 62.100 0.050 0.000 1.005 124 T CB 0.750 69.584 68.868 -0.057 0.000 1.420 124 T HN 0.634 nan 8.240 nan 0.000 0.503 125 L N 1.136 122.416 121.223 0.094 0.000 2.286 125 L HA 0.932 5.272 4.340 -0.000 0.000 0.265 125 L C -0.282 176.683 176.870 0.159 0.000 1.012 125 L CA -0.980 53.940 54.840 0.132 0.000 0.818 125 L CB 1.995 44.097 42.059 0.071 0.000 1.337 125 L HN 1.028 nan 8.230 nan 0.000 0.438 126 C N -0.786 118.598 119.300 0.140 0.000 3.306 126 C HA 0.836 5.296 4.460 -0.000 0.000 0.335 126 C C -1.176 173.893 174.990 0.132 0.000 1.382 126 C CA -0.723 58.359 59.018 0.106 0.000 1.254 126 C CB 1.277 29.064 27.740 0.078 0.000 1.555 126 C HN 1.022 nan 8.230 nan 0.000 0.463 127 H N 0.067 119.169 119.070 0.052 0.000 3.046 127 H HA 0.799 5.355 4.556 -0.000 0.000 0.361 127 H C -0.484 174.869 175.328 0.043 0.000 1.235 127 H CA 0.099 56.170 56.048 0.039 0.000 1.146 127 H CB 0.902 30.680 29.762 0.025 0.000 1.859 127 H HN 1.452 nan 8.280 nan 0.000 0.548 128 A N 2.177 125.099 122.820 0.170 0.000 2.462 128 A HA 0.524 4.844 4.320 -0.000 0.000 0.243 128 A C 0.213 177.891 177.584 0.157 0.000 1.076 128 A CA 0.268 52.374 52.037 0.114 0.000 0.773 128 A CB -0.699 18.363 19.000 0.104 0.000 1.010 128 A HN 0.823 nan 8.150 nan 0.000 0.493 129 I N -0.708 119.916 120.570 0.089 0.000 3.074 129 I HA 0.698 4.867 4.170 -0.000 0.000 0.310 129 I C 0.194 176.364 176.117 0.088 0.000 1.153 129 I CA -0.786 60.564 61.300 0.083 0.000 0.993 129 I CB 2.054 40.061 38.000 0.011 0.000 1.237 129 I HN 0.627 nan 8.210 nan 0.000 0.443 130 S N 2.197 117.927 115.700 0.051 0.000 2.634 130 S HA 0.567 5.037 4.470 -0.000 0.000 0.261 130 S C 1.166 175.748 174.600 -0.030 0.000 1.271 130 S CA -0.042 58.183 58.200 0.041 0.000 0.985 130 S CB 1.467 64.677 63.200 0.017 0.000 0.968 130 S HN 1.012 nan 8.310 nan 0.000 0.568 131 A N 1.090 123.894 122.820 -0.027 0.000 1.930 131 A HA 0.203 4.523 4.320 -0.000 0.000 0.217 131 A C 2.397 179.839 177.584 -0.237 0.000 1.175 131 A CA 1.658 53.572 52.037 -0.205 0.000 0.627 131 A CB -1.715 17.270 19.000 -0.025 0.000 0.815 131 A HN 1.327 nan 8.150 nan 0.000 0.443 132 A N 0.119 122.868 122.820 -0.118 0.000 1.908 132 A HA -0.204 4.115 4.320 -0.000 0.000 0.218 132 A C 1.908 179.428 177.584 -0.107 0.000 1.181 132 A CA 1.715 53.694 52.037 -0.096 0.000 0.627 132 A CB -0.562 18.407 19.000 -0.051 0.000 0.818 132 A HN 0.649 nan 8.150 nan 0.000 0.445 133 E N -0.285 119.857 120.200 -0.097 0.000 2.150 133 E HA -0.041 4.309 4.350 -0.000 0.000 0.193 133 E C 2.193 178.717 176.600 -0.126 0.000 0.985 133 E CA 0.764 57.115 56.400 -0.080 0.000 0.814 133 E CB -0.276 29.400 29.700 -0.039 0.000 0.752 133 E HN 0.620 nan 8.360 nan 0.000 0.466 134 A N 1.492 124.170 122.820 -0.236 0.000 2.015 134 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 134 A C 2.344 179.776 177.584 -0.253 0.000 1.163 134 A CA 1.323 53.163 52.037 -0.328 0.000 0.646 134 A CB -0.416 18.088 19.000 -0.826 0.000 0.806 134 A HN 0.273 nan 8.150 nan 0.000 0.448 135 A N -0.111 122.577 122.820 -0.220 0.000 2.121 135 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 135 A C 0.699 178.236 177.584 -0.077 0.000 1.154 135 A CA 0.445 52.398 52.037 -0.140 0.000 0.679 135 A CB -0.184 18.744 19.000 -0.120 0.000 0.795 135 A HN 0.466 nan 8.150 nan 0.000 0.458 136 E N 0.073 120.232 120.200 -0.069 0.000 2.290 136 E HA 0.165 4.515 4.350 -0.000 0.000 0.277 136 E C -2.051 174.537 176.600 -0.020 0.000 1.035 136 E CA -1.965 54.414 56.400 -0.036 0.000 0.873 136 E CB 0.366 30.047 29.700 -0.030 0.000 1.029 136 E HN 0.157 nan 8.360 nan 0.000 0.419 137 P HA -0.121 nan 4.420 nan 0.000 0.225 137 P C 1.229 178.538 177.300 0.015 0.000 1.148 137 P CA 1.026 64.132 63.100 0.010 0.000 0.779 137 P CB 0.290 31.998 31.700 0.015 0.000 0.780 138 S N -3.253 112.453 115.700 0.009 0.000 2.496 138 S HA 0.038 4.507 4.470 -0.000 0.000 0.224 138 S C 1.013 175.622 174.600 0.016 0.000 0.996 138 S CA 0.427 58.635 58.200 0.013 0.000 0.927 138 S CB -1.115 62.091 63.200 0.009 0.000 0.774 138 S HN -0.018 nan 8.310 nan 0.000 0.524 139 T N 3.021 117.580 114.554 0.009 0.000 2.743 139 T HA 0.492 4.842 4.350 -0.000 0.000 0.293 139 T C -0.485 174.232 174.700 0.028 0.000 0.945 139 T CA -0.385 61.721 62.100 0.010 0.000 1.030 139 T CB 1.379 70.240 68.868 -0.012 0.000 0.912 139 T HN 0.076 nan 8.240 nan 0.000 0.483 140 V N 5.405 125.355 119.914 0.059 0.000 2.432 140 V HA 0.303 4.423 4.120 -0.000 0.000 0.271 140 V C 0.317 176.484 176.094 0.122 0.000 1.046 140 V CA -0.608 61.756 62.300 0.107 0.000 0.945 140 V CB 0.827 32.756 31.823 0.178 0.000 0.992 140 V HN 0.658 nan 8.190 nan 0.000 0.471 141 K N 3.312 123.767 120.400 0.091 0.000 2.098 141 K HA 0.712 5.032 4.320 -0.000 0.000 0.261 141 K C -0.715 175.900 176.600 0.026 0.000 0.987 141 K CA -0.336 55.996 56.287 0.075 0.000 0.916 141 K CB 1.931 34.488 32.500 0.095 0.000 1.039 141 K HN 0.433 nan 8.250 nan 0.000 0.455 142 V N 2.312 122.195 119.914 -0.052 0.000 2.841 142 V HA 0.595 4.715 4.120 -0.000 0.000 0.310 142 V C -1.526 174.443 176.094 -0.208 0.000 1.090 142 V CA -0.768 61.360 62.300 -0.287 0.000 0.930 142 V CB 2.141 33.701 31.823 -0.438 0.000 1.014 142 V HN 0.408 nan 8.190 nan 0.000 0.425 143 V N 6.536 126.302 119.914 -0.248 0.000 2.540 143 V HA 0.699 4.819 4.120 -0.000 0.000 0.302 143 V C -0.177 175.803 176.094 -0.191 0.000 1.035 143 V CA -0.205 62.001 62.300 -0.156 0.000 0.873 143 V CB 1.877 33.653 31.823 -0.078 0.000 0.992 143 V HN 0.968 nan 8.190 nan 0.000 0.428 144 V N 2.170 121.991 119.914 -0.154 0.000 3.046 144 V HA 0.811 4.931 4.120 -0.000 0.000 0.316 144 V C -0.348 175.683 176.094 -0.105 0.000 1.104 144 V CA -0.853 61.359 62.300 -0.147 0.000 1.006 144 V CB 2.110 33.841 31.823 -0.154 0.000 1.058 144 V HN 0.894 nan 8.190 nan 0.000 0.440 145 N N 0.036 118.679 118.700 -0.095 0.000 2.566 145 N HA 0.308 5.048 4.740 -0.000 0.000 0.299 145 N C 1.095 176.564 175.510 -0.069 0.000 1.277 145 N CA 0.190 53.197 53.050 -0.071 0.000 0.965 145 N CB -0.151 38.301 38.487 -0.058 0.000 1.142 145 N HN 0.892 nan 8.380 nan 0.000 0.596 146 T N -2.943 111.580 114.554 -0.053 0.000 2.881 146 T HA -0.075 4.275 4.350 -0.000 0.000 0.270 146 T C 1.369 176.039 174.700 -0.050 0.000 1.068 146 T CA 0.953 63.025 62.100 -0.046 0.000 1.131 146 T CB -0.266 68.582 68.868 -0.033 0.000 0.871 146 T HN 0.468 nan 8.240 nan 0.000 0.479 147 R N 0.852 121.318 120.500 -0.057 0.000 2.310 147 R HA 0.181 4.521 4.340 -0.000 0.000 0.202 147 R C 0.682 176.915 176.300 -0.112 0.000 0.933 147 R CA 0.140 56.202 56.100 -0.064 0.000 1.054 147 R CB -0.115 30.155 30.300 -0.050 0.000 0.985 147 R HN 0.537 nan 8.270 nan 0.000 0.489 148 Q N -0.014 119.712 119.800 -0.124 0.000 2.465 148 Q HA -0.158 4.181 4.340 -0.000 0.000 0.248 148 Q C -1.016 174.862 176.000 -0.204 0.000 0.819 148 Q CA 0.793 56.487 55.803 -0.181 0.000 1.219 148 Q CB -0.961 27.624 28.738 -0.255 0.000 1.472 148 Q HN 0.331 nan 8.270 nan 0.000 0.630 149 D N 0.366 120.677 120.400 -0.147 0.000 2.345 149 D HA 0.409 5.049 4.640 -0.000 0.000 0.247 149 D C 0.276 176.496 176.300 -0.134 0.000 1.108 149 D CA 0.397 54.324 54.000 -0.122 0.000 0.894 149 D CB 0.821 41.577 40.800 -0.073 0.000 1.203 149 D HN 0.322 nan 8.370 nan 0.000 0.430 150 A N 2.355 125.089 122.820 -0.144 0.000 2.401 150 A HA 0.237 4.557 4.320 -0.000 0.000 0.259 150 A C 1.195 178.685 177.584 -0.156 0.000 1.103 150 A CA -0.287 51.598 52.037 -0.254 0.000 0.789 150 A CB 0.231 18.966 19.000 -0.442 0.000 1.035 150 A HN 0.676 nan 8.150 nan 0.000 0.491 151 L N 0.887 122.016 121.223 -0.157 0.000 2.221 151 L HA 0.211 4.551 4.340 -0.000 0.000 0.202 151 L C 0.211 177.120 176.870 0.064 0.000 1.074 151 L CA 0.807 55.622 54.840 -0.042 0.000 0.795 151 L CB -0.057 41.981 42.059 -0.035 0.000 0.960 151 L HN 0.773 nan 8.230 nan 0.000 0.458 152 Y N -1.392 118.775 120.300 -0.220 0.000 2.662 152 Y HA 0.433 4.983 4.550 -0.000 0.000 0.334 152 Y C -1.775 173.956 175.900 -0.281 0.000 1.185 152 Y CA -1.871 56.152 58.100 -0.127 0.000 1.074 152 Y CB 1.235 39.673 38.460 -0.037 0.000 1.330 152 Y HN -0.221 nan 8.280 nan 0.000 0.458 153 F N 2.599 122.128 119.950 -0.702 0.000 2.507 153 F HA 0.725 5.252 4.527 -0.000 0.000 0.325 153 F C 0.087 175.449 175.800 -0.730 0.000 1.116 153 F CA -0.473 57.216 58.000 -0.518 0.000 0.930 153 F CB 2.247 41.025 39.000 -0.372 0.000 1.146 153 F HN 0.373 nan 8.300 nan 0.000 0.447 154 S N 1.665 117.267 115.700 -0.163 0.000 2.596 154 S HA 0.488 4.958 4.470 -0.000 0.000 0.270 154 S C 0.337 174.957 174.600 0.034 0.000 1.155 154 S CA -0.757 57.396 58.200 -0.079 0.000 0.827 154 S CB 1.583 64.828 63.200 0.075 0.000 1.130 154 S HN 0.735 nan 8.310 nan 0.000 0.467 155 R N 0.679 121.210 120.500 0.053 0.000 2.254 155 R HA 0.251 4.590 4.340 -0.000 0.000 0.195 155 R C 0.342 176.676 176.300 0.056 0.000 0.957 155 R CA 0.152 56.282 56.100 0.051 0.000 1.024 155 R CB 0.050 30.378 30.300 0.047 0.000 0.952 155 R HN 0.405 nan 8.270 nan 0.000 0.484 156 S N 1.990 117.743 115.700 0.088 0.000 2.592 156 S HA 0.179 4.649 4.470 -0.000 0.000 0.271 156 S C -2.376 172.282 174.600 0.097 0.000 1.326 156 S CA -1.010 57.249 58.200 0.098 0.000 1.024 156 S CB 1.080 64.364 63.200 0.140 0.000 0.921 156 S HN -0.058 nan 8.310 nan 0.000 0.527 157 P HA 0.239 nan 4.420 nan 0.000 0.273 157 P C -0.729 176.709 177.300 0.230 0.000 1.319 157 P CA -0.072 63.068 63.100 0.067 0.000 0.885 157 P CB -0.418 31.250 31.700 -0.053 0.000 1.015 158 I N 2.130 122.864 120.570 0.273 0.000 2.433 158 I HA 0.664 4.834 4.170 -0.000 0.000 0.292 158 I C -2.584 173.667 176.117 0.223 0.000 1.001 158 I CA -3.326 58.121 61.300 0.245 0.000 1.119 158 I CB 2.615 40.725 38.000 0.183 0.000 1.289 158 I HN 0.053 nan 8.210 nan 0.000 0.438 159 P HA 0.079 nan 4.420 nan 0.000 0.278 159 P C -1.034 176.365 177.300 0.165 0.000 1.238 159 P CA -0.072 63.063 63.100 0.057 0.000 0.794 159 P CB 0.748 32.405 31.700 -0.072 0.000 0.955 160 Y N 5.379 125.731 120.300 0.087 0.000 2.717 160 Y HA 0.040 4.590 4.550 -0.000 0.000 0.330 160 Y C -1.218 174.732 175.900 0.084 0.000 1.217 160 Y CA -1.060 57.099 58.100 0.098 0.000 1.506 160 Y CB 0.076 38.570 38.460 0.057 0.000 1.268 160 Y HN 0.286 nan 8.280 nan 0.000 0.561 161 P HA 0.096 nan 4.420 nan 0.000 0.220 161 P C 0.063 177.292 177.300 -0.118 0.000 1.806 161 P CA -0.038 62.955 63.100 -0.178 0.000 0.976 161 P CB 0.465 32.086 31.700 -0.131 0.000 1.952 162 R N 2.487 123.080 120.500 0.155 0.000 2.073 162 R HA -0.030 4.310 4.340 -0.000 0.000 0.234 162 R C 0.523 176.878 176.300 0.093 0.000 1.134 162 R CA 1.443 57.684 56.100 0.235 0.000 0.952 162 R CB -0.247 30.201 30.300 0.247 0.000 0.850 162 R HN 0.177 nan 8.270 nan 0.000 0.433 163 N N 0.393 119.127 118.700 0.057 0.000 2.816 163 N HA 0.201 4.941 4.740 -0.000 0.000 0.236 163 N C -0.177 175.337 175.510 0.007 0.000 1.076 163 N CA 0.506 53.571 53.050 0.026 0.000 0.902 163 N CB 1.633 40.132 38.487 0.019 0.000 1.149 163 N HN 0.273 nan 8.380 nan 0.000 0.506 164 A N 2.179 125.001 122.820 0.004 0.000 1.903 164 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 164 A C 1.935 179.524 177.584 0.007 0.000 1.191 164 A CA 1.550 53.590 52.037 0.004 0.000 0.638 164 A CB -0.260 18.741 19.000 0.003 0.000 0.823 164 A HN 0.650 nan 8.150 nan 0.000 0.451 165 E N -0.268 119.934 120.200 0.003 0.000 2.409 165 E HA -0.181 4.169 4.350 -0.000 0.000 0.198 165 E C 1.067 177.659 176.600 -0.012 0.000 1.024 165 E CA 1.178 57.578 56.400 0.001 0.000 0.861 165 E CB -0.227 29.474 29.700 0.002 0.000 0.788 165 E HN 0.481 nan 8.360 nan 0.000 0.521 166 K N 0.591 120.978 120.400 -0.022 0.000 2.356 166 K HA 0.257 4.577 4.320 -0.000 0.000 0.195 166 K C 0.728 177.280 176.600 -0.081 0.000 1.037 166 K CA 0.599 56.862 56.287 -0.040 0.000 1.014 166 K CB 0.373 32.855 32.500 -0.031 0.000 0.815 166 K HN 0.169 nan 8.250 nan 0.000 0.507 167 A N 2.113 124.872 122.820 -0.103 0.000 2.401 167 A HA 0.286 4.605 4.320 -0.000 0.000 0.259 167 A C -0.090 177.320 177.584 -0.290 0.000 1.103 167 A CA -0.104 51.784 52.037 -0.248 0.000 0.789 167 A CB 0.290 19.133 19.000 -0.261 0.000 1.035 167 A HN 0.154 nan 8.150 nan 0.000 0.491 168 R N 2.053 122.295 120.500 -0.430 0.000 2.575 168 R HA 0.511 4.851 4.340 -0.000 0.000 0.293 168 R C -1.939 174.102 176.300 -0.432 0.000 0.983 168 R CA -0.395 55.541 56.100 -0.274 0.000 0.887 168 R CB 1.183 31.399 30.300 -0.140 0.000 1.184 168 R HN 0.760 nan 8.270 nan 0.000 0.445 169 Y N 3.481 123.766 120.300 -0.025 0.000 2.446 169 Y HA 0.513 5.063 4.550 -0.000 0.000 0.338 169 Y C -0.018 175.854 175.900 -0.047 0.000 1.055 169 Y CA -0.765 57.314 58.100 -0.035 0.000 1.101 169 Y CB 1.886 40.326 38.460 -0.034 0.000 1.221 169 Y HN 0.279 nan 8.280 nan 0.000 0.460 170 L N 2.858 124.140 121.223 0.098 0.000 2.385 170 L HA 0.512 4.851 4.340 -0.000 0.000 0.273 170 L C -0.635 176.217 176.870 -0.031 0.000 0.990 170 L CA -0.966 53.873 54.840 -0.002 0.000 0.821 170 L CB 2.226 44.269 42.059 -0.027 0.000 1.279 170 L HN 0.515 nan 8.230 nan 0.000 0.412 171 K N 1.589 121.888 120.400 -0.168 0.000 2.159 171 K HA 0.304 4.624 4.320 -0.000 0.000 0.266 171 K C -0.784 175.772 176.600 -0.074 0.000 0.975 171 K CA -0.695 55.490 56.287 -0.171 0.000 0.865 171 K CB 1.046 33.313 32.500 -0.389 0.000 1.087 171 K HN 0.531 nan 8.250 nan 0.000 0.446 172 H N 2.643 121.691 119.070 -0.037 0.000 2.646 172 H HA 0.218 4.774 4.556 -0.000 0.000 0.325 172 H C -1.247 174.075 175.328 -0.010 0.000 1.075 172 H CA -0.221 55.847 56.048 0.033 0.000 1.421 172 H CB 0.770 30.630 29.762 0.164 0.000 1.461 172 H HN 0.209 nan 8.280 nan 0.000 0.525 173 V N 5.624 125.357 119.914 -0.302 0.000 2.328 173 V HA 0.213 4.333 4.120 -0.000 0.000 0.278 173 V C 1.311 177.004 176.094 -0.667 0.000 1.021 173 V CA -0.063 62.044 62.300 -0.322 0.000 0.838 173 V CB 1.343 33.129 31.823 -0.063 0.000 0.999 173 V HN 1.086 nan 8.190 nan 0.000 0.447 174 G N 6.109 114.528 108.800 -0.635 0.000 3.272 174 G HA2 0.067 4.026 3.960 -0.000 0.000 0.220 174 G HA3 0.067 4.026 3.960 -0.000 0.000 0.220 174 G C 0.195 174.903 174.900 -0.319 0.000 1.130 174 G CA 0.169 44.950 45.100 -0.532 0.000 1.657 174 G HN 0.613 nan 8.290 nan 0.000 0.557 175 I N -0.091 120.246 120.570 -0.388 0.000 2.377 175 I HA 0.439 4.609 4.170 -0.000 0.000 0.293 175 I C -0.749 175.197 176.117 -0.285 0.000 0.987 175 I CA -0.970 60.230 61.300 -0.167 0.000 1.185 175 I CB 1.586 39.535 38.000 -0.085 0.000 1.341 175 I HN 0.037 nan 8.210 nan 0.000 0.455 176 Y N 3.825 124.130 120.300 0.008 0.000 2.536 176 Y HA 0.742 5.292 4.550 -0.000 0.000 0.347 176 Y C 0.019 175.856 175.900 -0.105 0.000 1.000 176 Y CA -0.996 57.037 58.100 -0.112 0.000 1.051 176 Y CB 2.108 40.391 38.460 -0.294 0.000 1.259 176 Y HN 0.519 nan 8.280 nan 0.000 0.468 177 A N 2.088 124.893 122.820 -0.025 0.000 2.335 177 A HA 0.790 5.110 4.320 -0.000 0.000 0.304 177 A C -2.054 175.493 177.584 -0.062 0.000 1.118 177 A CA -0.587 51.473 52.037 0.040 0.000 0.757 177 A CB 0.264 19.298 19.000 0.056 0.000 1.188 177 A HN 0.697 nan 8.150 nan 0.000 0.460 178 Y N 0.780 121.177 120.300 0.162 0.000 2.446 178 Y HA 0.640 5.189 4.550 -0.000 0.000 0.345 178 Y C 0.558 176.555 175.900 0.162 0.000 0.984 178 Y CA -0.712 57.470 58.100 0.136 0.000 1.058 178 Y CB 1.821 40.324 38.460 0.072 0.000 1.220 178 Y HN 0.800 nan 8.280 nan 0.000 0.455 179 R N 1.306 121.978 120.500 0.286 0.000 2.539 179 R HA 0.238 4.578 4.340 -0.000 0.000 0.275 179 R C 1.535 177.980 176.300 0.240 0.000 1.077 179 R CA -0.220 56.006 56.100 0.211 0.000 1.097 179 R CB 0.571 30.958 30.300 0.145 0.000 1.018 179 R HN 0.799 nan 8.270 nan 0.000 0.483 180 R N 1.959 122.603 120.500 0.240 0.000 2.117 180 R HA -0.194 4.146 4.340 -0.000 0.000 0.243 180 R C 0.974 177.330 176.300 0.092 0.000 1.143 180 R CA 2.340 58.581 56.100 0.235 0.000 0.968 180 R CB -0.233 30.213 30.300 0.243 0.000 0.863 180 R HN 0.858 nan 8.270 nan 0.000 0.444 181 D N -0.310 120.142 120.400 0.087 0.000 2.219 181 D HA -0.113 4.527 4.640 -0.000 0.000 0.205 181 D C 1.766 178.101 176.300 0.057 0.000 0.970 181 D CA 0.946 54.980 54.000 0.057 0.000 0.851 181 D CB -0.186 40.648 40.800 0.057 0.000 0.943 181 D HN 0.229 nan 8.370 nan 0.000 0.488 182 V N 1.260 121.228 119.914 0.090 0.000 2.358 182 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 182 V C 2.816 178.950 176.094 0.068 0.000 1.047 182 V CA 1.121 63.491 62.300 0.116 0.000 1.035 182 V CB -0.522 31.426 31.823 0.210 0.000 0.658 182 V HN 0.196 nan 8.190 nan 0.000 0.452 183 L N -0.619 120.578 121.223 -0.043 0.000 2.141 183 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 183 L C 2.597 179.394 176.870 -0.122 0.000 1.094 183 L CA 1.333 56.059 54.840 -0.189 0.000 0.763 183 L CB -0.579 41.228 42.059 -0.421 0.000 0.908 183 L HN 0.358 nan 8.230 nan 0.000 0.437 184 Q N -0.183 119.565 119.800 -0.087 0.000 2.224 184 Q HA -0.105 4.235 4.340 -0.000 0.000 0.203 184 Q C 1.421 177.427 176.000 0.011 0.000 0.970 184 Q CA 0.939 56.707 55.803 -0.058 0.000 0.865 184 Q CB 0.058 28.776 28.738 -0.033 0.000 0.922 184 Q HN 0.512 nan 8.270 nan 0.000 0.445 185 N N -0.853 117.865 118.700 0.030 0.000 2.254 185 N HA -0.040 4.700 4.740 -0.000 0.000 0.190 185 N C 0.921 176.452 175.510 0.036 0.000 1.107 185 N CA 0.140 53.209 53.050 0.032 0.000 0.869 185 N CB 0.179 38.682 38.487 0.027 0.000 0.983 185 N HN 0.255 nan 8.380 nan 0.000 0.487 186 Y N 2.721 122.983 120.300 -0.065 0.000 2.151 186 Y HA -0.282 4.268 4.550 -0.000 0.000 0.284 186 Y C 2.586 178.453 175.900 -0.056 0.000 1.166 186 Y CA 1.984 60.038 58.100 -0.077 0.000 1.163 186 Y CB -0.192 38.180 38.460 -0.147 0.000 0.974 186 Y HN 0.102 nan 8.280 nan 0.000 0.511 187 S N -0.811 114.928 115.700 0.066 0.000 2.474 187 S HA -0.191 4.279 4.470 -0.000 0.000 0.235 187 S C 1.546 176.112 174.600 -0.056 0.000 0.997 187 S CA 1.250 59.459 58.200 0.015 0.000 0.949 187 S CB -0.387 62.852 63.200 0.065 0.000 0.766 187 S HN 0.683 nan 8.310 nan 0.000 0.517 188 Q N 0.276 120.036 119.800 -0.068 0.000 2.424 188 Q HA 0.323 4.663 4.340 -0.000 0.000 0.204 188 Q C -0.085 175.854 176.000 -0.101 0.000 0.933 188 Q CA 0.021 55.786 55.803 -0.063 0.000 0.929 188 Q CB -0.006 28.712 28.738 -0.034 0.000 1.037 188 Q HN 0.561 nan 8.270 nan 0.000 0.511 189 L N 4.017 125.131 121.223 -0.181 0.000 2.410 189 L HA 0.204 4.544 4.340 -0.000 0.000 0.273 189 L C -1.872 174.892 176.870 -0.175 0.000 1.144 189 L CA -1.540 53.182 54.840 -0.198 0.000 0.863 189 L CB -0.196 41.674 42.059 -0.315 0.000 1.140 189 L HN -0.032 nan 8.230 nan 0.000 0.463 190 P HA 0.177 nan 4.420 nan 0.000 0.277 190 P C -0.705 176.550 177.300 -0.075 0.000 1.240 190 P CA -0.607 62.447 63.100 -0.077 0.000 0.798 190 P CB 0.965 32.637 31.700 -0.047 0.000 0.979 191 E N 0.357 120.525 120.200 -0.053 0.000 2.383 191 E HA 0.225 4.574 4.350 -0.000 0.000 0.264 191 E C 0.390 176.980 176.600 -0.016 0.000 1.050 191 E CA -0.154 56.225 56.400 -0.035 0.000 0.896 191 E CB 0.475 30.165 29.700 -0.017 0.000 0.982 191 E HN 0.478 nan 8.360 nan 0.000 0.424 192 S N 2.372 118.071 115.700 -0.000 0.000 2.638 192 S HA 0.192 4.662 4.470 -0.000 0.000 0.298 192 S C 0.860 175.477 174.600 0.029 0.000 1.111 192 S CA -0.892 57.318 58.200 0.017 0.000 1.027 192 S CB 1.604 64.823 63.200 0.032 0.000 1.064 192 S HN 0.636 nan 8.310 nan 0.000 0.525 193 M N 0.975 120.594 119.600 0.032 0.000 2.086 193 M HA 0.049 4.529 4.480 -0.000 0.000 0.261 193 M C -1.312 175.023 176.300 0.058 0.000 1.067 193 M CA 1.587 56.909 55.300 0.036 0.000 1.116 193 M CB -2.388 30.229 32.600 0.029 0.000 1.348 193 M HN 0.494 nan 8.290 nan 0.000 0.407 194 P HA -0.140 nan 4.420 nan 0.000 0.217 194 P C 1.351 178.720 177.300 0.115 0.000 1.150 194 P CA 1.303 64.485 63.100 0.137 0.000 0.832 194 P CB -0.232 31.597 31.700 0.216 0.000 0.787 195 E N 0.156 120.405 120.200 0.082 0.000 2.031 195 E HA -0.253 4.096 4.350 -0.000 0.000 0.193 195 E C 1.938 178.566 176.600 0.046 0.000 0.994 195 E CA 1.274 57.706 56.400 0.054 0.000 0.800 195 E CB -0.280 29.442 29.700 0.036 0.000 0.752 195 E HN 0.273 nan 8.360 nan 0.000 0.447 196 Q N -0.195 119.630 119.800 0.042 0.000 2.124 196 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 196 Q C 2.114 178.139 176.000 0.041 0.000 0.977 196 Q CA 1.290 57.114 55.803 0.036 0.000 0.850 196 Q CB -0.087 28.668 28.738 0.029 0.000 0.901 196 Q HN 0.332 nan 8.270 nan 0.000 0.429 197 A N 1.120 123.971 122.820 0.052 0.000 1.898 197 A HA -0.139 4.181 4.320 -0.000 0.000 0.214 197 A C 1.860 179.480 177.584 0.060 0.000 1.183 197 A CA 0.983 53.053 52.037 0.055 0.000 0.622 197 A CB -0.079 18.959 19.000 0.064 0.000 0.824 197 A HN 0.181 nan 8.150 nan 0.000 0.444 198 E N -0.713 119.529 120.200 0.070 0.000 2.230 198 E HA 0.030 4.380 4.350 -0.000 0.000 0.192 198 E C 0.055 176.682 176.600 0.044 0.000 0.987 198 E CA 0.710 57.148 56.400 0.063 0.000 0.841 198 E CB 0.103 29.842 29.700 0.065 0.000 0.783 198 E HN 0.363 nan 8.360 nan 0.000 0.481 199 S N -0.026 115.698 115.700 0.041 0.000 3.886 199 S HA -0.160 4.310 4.470 -0.000 0.000 0.398 199 S C -0.479 174.138 174.600 0.029 0.000 0.931 199 S CA 0.109 58.329 58.200 0.034 0.000 1.217 199 S CB -1.399 61.821 63.200 0.033 0.000 0.874 199 S HN 0.218 nan 8.310 nan 0.000 0.521 200 L N 1.785 123.021 121.223 0.022 0.000 2.457 200 L HA 0.372 4.711 4.340 -0.000 0.000 0.266 200 L C 1.042 177.909 176.870 -0.006 0.000 0.979 200 L CA -0.481 54.361 54.840 0.002 0.000 0.857 200 L CB 1.479 43.523 42.059 -0.025 0.000 1.213 200 L HN 0.383 nan 8.230 nan 0.000 0.418 201 E N 1.962 122.164 120.200 0.004 0.000 2.204 201 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 201 E C 1.618 178.214 176.600 -0.007 0.000 0.990 201 E CA 1.241 57.650 56.400 0.014 0.000 0.821 201 E CB 0.419 30.137 29.700 0.029 0.000 0.750 201 E HN 0.707 nan 8.360 nan 0.000 0.477 202 Q N 0.356 120.109 119.800 -0.078 0.000 2.364 202 Q HA -0.146 4.194 4.340 -0.000 0.000 0.207 202 Q C 1.912 177.864 176.000 -0.080 0.000 0.970 202 Q CA 0.818 56.539 55.803 -0.137 0.000 0.888 202 Q CB -0.331 28.209 28.738 -0.330 0.000 0.951 202 Q HN 0.412 nan 8.270 nan 0.000 0.469 203 L N 0.501 121.699 121.223 -0.042 0.000 2.465 203 L HA 0.035 4.375 4.340 -0.000 0.000 0.224 203 L C 2.726 179.630 176.870 0.057 0.000 1.145 203 L CA 0.576 55.446 54.840 0.049 0.000 0.834 203 L CB -0.342 41.761 42.059 0.072 0.000 0.944 203 L HN 0.192 nan 8.230 nan 0.000 0.451 204 R N 0.500 121.016 120.500 0.026 0.000 2.148 204 R HA -0.079 4.261 4.340 -0.000 0.000 0.223 204 R C 2.124 178.422 176.300 -0.003 0.000 1.088 204 R CA 0.840 56.937 56.100 -0.005 0.000 0.985 204 R CB 0.090 30.359 30.300 -0.051 0.000 0.880 204 R HN 0.356 nan 8.270 nan 0.000 0.451 205 L N -0.180 121.069 121.223 0.044 0.000 2.068 205 L HA -0.066 4.274 4.340 -0.000 0.000 0.204 205 L C 2.476 179.393 176.870 0.079 0.000 1.076 205 L CA 0.990 55.874 54.840 0.073 0.000 0.753 205 L CB -0.251 41.882 42.059 0.124 0.000 0.910 205 L HN 0.214 nan 8.230 nan 0.000 0.439 206 M N -0.349 119.313 119.600 0.104 0.000 2.213 206 M HA -0.203 4.277 4.480 -0.000 0.000 0.263 206 M C 1.901 178.257 176.300 0.093 0.000 1.062 206 M CA 1.631 57.005 55.300 0.124 0.000 1.105 206 M CB -0.722 31.993 32.600 0.192 0.000 1.385 206 M HN 0.277 nan 8.290 nan 0.000 0.417 207 N N 0.954 119.699 118.700 0.076 0.000 2.244 207 N HA -0.076 4.664 4.740 -0.000 0.000 0.183 207 N C 1.355 176.882 175.510 0.029 0.000 1.016 207 N CA 1.511 54.592 53.050 0.051 0.000 0.866 207 N CB 0.025 38.534 38.487 0.037 0.000 0.980 207 N HN 0.292 nan 8.380 nan 0.000 0.430 208 A N -0.978 121.855 122.820 0.022 0.000 2.251 208 A HA 0.411 4.731 4.320 -0.000 0.000 0.209 208 A C 1.389 178.988 177.584 0.025 0.000 1.187 208 A CA 0.526 52.571 52.037 0.012 0.000 0.823 208 A CB -0.709 18.288 19.000 -0.005 0.000 0.846 208 A HN 0.462 nan 8.150 nan 0.000 0.486 209 G N -0.633 108.190 108.800 0.039 0.000 2.136 209 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.242 209 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.242 209 G C 0.038 174.967 174.900 0.049 0.000 0.989 209 G CA 0.258 45.383 45.100 0.041 0.000 0.682 209 G HN 0.482 nan 8.290 nan 0.000 0.522 210 I N 0.892 121.499 120.570 0.062 0.000 2.371 210 I HA 0.183 4.353 4.170 -0.000 0.000 0.290 210 I C 0.700 176.867 176.117 0.083 0.000 1.028 210 I CA -0.812 60.532 61.300 0.074 0.000 1.345 210 I CB 0.914 38.968 38.000 0.090 0.000 1.407 210 I HN 0.167 nan 8.210 nan 0.000 0.501 211 N N 7.028 125.771 118.700 0.071 0.000 2.518 211 N HA 0.354 5.094 4.740 -0.000 0.000 0.266 211 N C -0.970 174.588 175.510 0.080 0.000 1.196 211 N CA 0.217 53.306 53.050 0.065 0.000 0.947 211 N CB 0.665 39.178 38.487 0.042 0.000 1.098 211 N HN 0.423 nan 8.380 nan 0.000 0.450 212 I N 2.239 122.859 120.570 0.084 0.000 2.468 212 I HA 0.259 4.429 4.170 -0.000 0.000 0.284 212 I C 0.048 176.185 176.117 0.034 0.000 1.038 212 I CA -0.749 60.613 61.300 0.104 0.000 1.083 212 I CB 1.492 39.622 38.000 0.217 0.000 1.223 212 I HN 0.443 nan 8.210 nan 0.000 0.443 213 R N 3.918 124.407 120.500 -0.018 0.000 2.357 213 R HA 0.523 4.863 4.340 -0.000 0.000 0.296 213 R C -0.823 175.331 176.300 -0.243 0.000 1.052 213 R CA -0.024 55.965 56.100 -0.186 0.000 0.988 213 R CB 1.089 31.225 30.300 -0.273 0.000 1.025 213 R HN 0.492 nan 8.270 nan 0.000 0.469 214 T N 5.385 119.734 114.554 -0.341 0.000 2.809 214 T HA 0.357 4.706 4.350 -0.000 0.000 0.296 214 T C -0.948 173.553 174.700 -0.332 0.000 1.015 214 T CA -0.334 61.636 62.100 -0.216 0.000 0.954 214 T CB 0.176 68.977 68.868 -0.113 0.000 0.950 214 T HN 0.306 nan 8.240 nan 0.000 0.450 215 F N 1.916 121.878 119.950 0.021 0.000 2.394 215 F HA 0.386 4.913 4.527 -0.000 0.000 0.340 215 F C 1.000 176.814 175.800 0.025 0.000 1.105 215 F CA -1.046 56.964 58.000 0.016 0.000 1.124 215 F CB 0.933 39.939 39.000 0.011 0.000 1.145 215 F HN 0.449 nan 8.300 nan 0.000 0.505 216 E N 3.243 123.554 120.200 0.185 0.000 2.200 216 E HA 0.528 4.878 4.350 -0.000 0.000 0.283 216 E C -1.022 175.653 176.600 0.126 0.000 1.015 216 E CA -0.606 55.872 56.400 0.130 0.000 0.819 216 E CB 1.149 30.898 29.700 0.082 0.000 1.081 216 E HN 0.553 nan 8.360 nan 0.000 0.397 217 V N 0.741 120.728 119.914 0.122 0.000 3.181 217 V HA 0.880 4.999 4.120 -0.000 0.000 0.314 217 V C 0.036 176.173 176.094 0.072 0.000 1.173 217 V CA -0.784 61.564 62.300 0.080 0.000 1.052 217 V CB 1.025 32.883 31.823 0.058 0.000 1.123 217 V HN 0.778 nan 8.190 nan 0.000 0.454 218 A N 0.396 123.224 122.820 0.012 0.000 2.313 218 A HA 0.786 5.106 4.320 -0.000 0.000 0.261 218 A C 0.827 178.313 177.584 -0.163 0.000 1.090 218 A CA 0.003 52.020 52.037 -0.033 0.000 0.807 218 A CB -0.116 18.860 19.000 -0.041 0.000 1.055 218 A HN 2.377 nan 8.150 nan 0.000 0.492 219 A N 1.121 123.766 122.820 -0.292 0.000 2.584 219 A HA 0.443 4.763 4.320 -0.000 0.000 0.239 219 A C 0.976 178.275 177.584 -0.474 0.000 1.043 219 A CA 0.780 52.384 52.037 -0.721 0.000 0.756 219 A CB -0.894 17.865 19.000 -0.401 0.000 0.963 219 A HN 1.514 nan 8.150 nan 0.000 0.511 220 T N 1.156 115.391 114.554 -0.532 0.000 2.902 220 T HA 0.625 4.975 4.350 -0.000 0.000 0.280 220 T C 0.677 175.298 174.700 -0.130 0.000 0.992 220 T CA -0.128 61.850 62.100 -0.204 0.000 1.015 220 T CB 1.395 70.212 68.868 -0.085 0.000 1.044 220 T HN 1.170 nan 8.240 nan 0.000 0.520 221 G N 1.327 110.079 108.800 -0.080 0.000 2.539 221 G HA2 0.532 4.492 3.960 -0.000 0.000 0.258 221 G HA3 0.532 4.492 3.960 -0.000 0.000 0.258 221 G C -2.190 172.688 174.900 -0.037 0.000 1.202 221 G CA -1.271 43.794 45.100 -0.058 0.000 0.851 221 G HN 0.776 nan 8.290 nan 0.000 0.556 222 P HA 0.281 nan 4.420 nan 0.000 0.274 222 P C 0.339 177.627 177.300 -0.020 0.000 1.231 222 P CA -0.089 63.000 63.100 -0.017 0.000 0.790 222 P CB 1.337 33.027 31.700 -0.017 0.000 0.951 223 G N 0.203 108.996 108.800 -0.012 0.000 2.502 223 G HA2 0.444 4.404 3.960 -0.000 0.000 0.305 223 G HA3 0.444 4.404 3.960 -0.000 0.000 0.305 223 G C -0.819 174.074 174.900 -0.012 0.000 1.190 223 G CA -0.644 44.449 45.100 -0.012 0.000 0.933 223 G HN 0.346 nan 8.290 nan 0.000 0.503 224 V N 1.567 121.474 119.914 -0.011 0.000 2.288 224 V HA 0.231 4.351 4.120 -0.000 0.000 0.266 224 V C -0.115 175.974 176.094 -0.009 0.000 1.048 224 V CA -0.280 62.013 62.300 -0.013 0.000 0.842 224 V CB 0.786 32.599 31.823 -0.017 0.000 1.064 224 V HN 0.792 nan 8.190 nan 0.000 0.472 225 D N 1.936 122.331 120.400 -0.007 0.000 2.597 225 D HA 0.081 4.721 4.640 -0.000 0.000 0.261 225 D C 1.098 177.394 176.300 -0.007 0.000 1.023 225 D CA 0.782 54.779 54.000 -0.004 0.000 0.927 225 D CB 1.091 41.892 40.800 0.000 0.000 1.168 225 D HN 0.637 nan 8.370 nan 0.000 0.491 226 T N -1.019 113.531 114.554 -0.007 0.000 2.918 226 T HA 0.322 4.672 4.350 -0.000 0.000 0.286 226 T C -2.153 172.541 174.700 -0.010 0.000 1.026 226 T CA -1.741 60.355 62.100 -0.007 0.000 1.031 226 T CB 2.782 71.647 68.868 -0.004 0.000 1.046 226 T HN -0.281 nan 8.240 nan 0.000 0.479 227 P HA -0.044 nan 4.420 nan 0.000 0.223 227 P C 1.325 178.619 177.300 -0.010 0.000 1.144 227 P CA 0.846 63.940 63.100 -0.010 0.000 0.783 227 P CB -0.198 31.497 31.700 -0.008 0.000 0.771 228 A N -0.437 122.378 122.820 -0.008 0.000 1.898 228 A HA -0.092 4.228 4.320 -0.000 0.000 0.214 228 A C 2.479 180.056 177.584 -0.011 0.000 1.183 228 A CA 1.238 53.270 52.037 -0.009 0.000 0.622 228 A CB -1.492 17.504 19.000 -0.007 0.000 0.824 228 A HN 0.219 nan 8.150 nan 0.000 0.444 229 C N -1.068 118.225 119.300 -0.012 0.000 2.435 229 C HA -0.028 4.432 4.460 -0.000 0.000 0.279 229 C C 2.529 177.507 174.990 -0.020 0.000 1.321 229 C CA 1.064 60.072 59.018 -0.015 0.000 1.752 229 C CB -1.298 26.435 27.740 -0.013 0.000 1.959 229 C HN 0.674 nan 8.230 nan 0.000 0.500 230 L N 1.377 122.589 121.223 -0.019 0.000 2.046 230 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 230 L C 2.414 179.270 176.870 -0.024 0.000 1.077 230 L CA 2.052 56.879 54.840 -0.022 0.000 0.747 230 L CB -0.727 41.322 42.059 -0.018 0.000 0.896 230 L HN 0.259 nan 8.230 nan 0.000 0.432 231 E N -0.203 119.986 120.200 -0.019 0.000 2.152 231 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 231 E C 2.139 178.726 176.600 -0.022 0.000 0.983 231 E CA 0.969 57.358 56.400 -0.018 0.000 0.818 231 E CB -0.159 29.534 29.700 -0.013 0.000 0.758 231 E HN 0.561 nan 8.360 nan 0.000 0.467 232 K N 0.887 121.273 120.400 -0.022 0.000 2.057 232 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 232 K C 2.097 178.676 176.600 -0.034 0.000 1.050 232 K CA 0.849 57.122 56.287 -0.025 0.000 0.935 232 K CB 0.143 32.630 32.500 -0.021 0.000 0.715 232 K HN -0.103 nan 8.250 nan 0.000 0.439 233 V N 1.325 121.214 119.914 -0.041 0.000 2.343 233 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 233 V C 2.329 178.381 176.094 -0.070 0.000 1.051 233 V CA 1.768 64.032 62.300 -0.060 0.000 1.036 233 V CB -0.502 31.280 31.823 -0.068 0.000 0.654 233 V HN 0.330 nan 8.190 nan 0.000 0.451 234 R N 0.065 120.532 120.500 -0.056 0.000 2.091 234 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 234 R C 2.447 178.722 176.300 -0.042 0.000 1.136 234 R CA 1.594 57.663 56.100 -0.050 0.000 0.959 234 R CB -0.610 29.671 30.300 -0.030 0.000 0.856 234 R HN 0.546 nan 8.270 nan 0.000 0.437 235 A N 1.005 123.804 122.820 -0.034 0.000 1.902 235 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 235 A C 2.164 179.729 177.584 -0.032 0.000 1.181 235 A CA 1.128 53.148 52.037 -0.028 0.000 0.623 235 A CB -0.491 18.495 19.000 -0.022 0.000 0.818 235 A HN 0.180 nan 8.150 nan 0.000 0.443 236 L N -1.160 120.039 121.223 -0.040 0.000 2.056 236 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 236 L C 2.756 179.596 176.870 -0.050 0.000 1.078 236 L CA 1.289 56.103 54.840 -0.043 0.000 0.749 236 L CB -0.424 41.607 42.059 -0.047 0.000 0.901 236 L HN 0.406 nan 8.230 nan 0.000 0.433 237 M N -0.987 118.571 119.600 -0.069 0.000 2.476 237 M HA -0.088 4.392 4.480 -0.000 0.000 0.262 237 M C 2.302 178.575 176.300 -0.046 0.000 1.079 237 M CA 1.095 56.347 55.300 -0.080 0.000 1.104 237 M CB -0.346 32.159 32.600 -0.157 0.000 1.409 237 M HN 0.300 nan 8.290 nan 0.000 0.467 238 A N 1.097 123.895 122.820 -0.035 0.000 1.855 238 A HA -0.187 4.133 4.320 -0.000 0.000 0.213 238 A C 2.015 179.590 177.584 -0.015 0.000 1.195 238 A CA 1.320 53.346 52.037 -0.018 0.000 0.610 238 A CB -0.711 18.279 19.000 -0.016 0.000 0.837 238 A HN 0.644 nan 8.150 nan 0.000 0.444 239 Q N -0.410 119.379 119.800 -0.019 0.000 2.437 239 Q HA -0.063 4.277 4.340 -0.000 0.000 0.210 239 Q C 1.422 177.413 176.000 -0.016 0.000 0.972 239 Q CA 1.359 57.152 55.803 -0.016 0.000 0.903 239 Q CB -0.323 28.405 28.738 -0.017 0.000 0.967 239 Q HN 0.747 nan 8.270 nan 0.000 0.486 240 E N 0.500 120.688 120.200 -0.020 0.000 2.511 240 E HA 0.068 4.418 4.350 -0.000 0.000 0.196 240 E C -0.136 176.457 176.600 -0.011 0.000 1.066 240 E CA -0.110 56.279 56.400 -0.019 0.000 0.871 240 E CB 0.266 29.950 29.700 -0.026 0.000 0.863 240 E HN 0.388 nan 8.360 nan 0.000 0.520 241 L N 0.000 121.218 121.223 -0.008 0.000 2.949 241 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 241 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 241 L CB 0.000 42.061 42.059 0.003 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502