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_E DATA FIRST_RESID 6 DATA SEQUENCE SEYDRGVSTF SPEGRLFQVE YSLEAIKLGS TAIGIATKEG VVLGVEKRAT DATA SEQUENCE SPLLESDSIE KIVEIDRHIG CAMSGLTADA RSMIEHARTA AVTHNLYYDE DATA SEQUENCE DINVESLTQS VCDLALRFGE GASGEERLMS RPFGVALLIA GHDADDGYQL DATA SEQUENCE FHAEPSGTFY RYNAKAIGSG SEGAQAELLN EWHSSLTLKE AELLVLKILK DATA SEQUENCE QVMEEKLDEN NAQLSCITKQ DGFKIYDNEK TAELIKELKE KEAAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.518 174.600 -0.136 0.000 1.055 6 S CA 0.000 58.142 58.200 -0.097 0.000 1.107 6 S CB 0.000 63.156 63.200 -0.074 0.000 0.593 7 E N -0.622 119.431 120.200 -0.245 0.000 2.453 7 E HA 0.215 4.565 4.350 0.000 0.000 0.211 7 E C 0.033 176.397 176.600 -0.393 0.000 0.897 7 E CA 0.153 56.338 56.400 -0.358 0.000 1.063 7 E CB 0.377 29.764 29.700 -0.523 0.000 1.080 7 E HN 0.570 nan 8.360 nan 0.000 0.512 8 Y N 1.159 121.416 120.300 -0.072 0.000 2.466 8 Y HA 0.025 4.575 4.550 0.000 0.000 0.272 8 Y C 1.062 176.945 175.900 -0.028 0.000 1.169 8 Y CA 0.206 58.287 58.100 -0.032 0.000 1.285 8 Y CB 0.250 38.713 38.460 0.004 0.000 1.078 8 Y HN 0.032 nan 8.280 nan 0.000 0.523 9 D N -0.630 119.782 120.400 0.021 0.000 2.395 9 D HA 0.061 4.701 4.640 0.000 0.000 0.226 9 D C 0.955 177.302 176.300 0.078 0.000 1.146 9 D CA -0.021 53.998 54.000 0.031 0.000 0.830 9 D CB -0.106 40.691 40.800 -0.004 0.000 0.958 9 D HN 0.223 nan 8.370 nan 0.000 0.501 10 R N -0.526 120.012 120.500 0.063 0.000 2.437 10 R HA 0.370 4.710 4.340 0.000 0.000 0.257 10 R C 0.718 177.047 176.300 0.048 0.000 0.927 10 R CA 0.004 56.139 56.100 0.059 0.000 1.078 10 R CB 1.562 31.882 30.300 0.033 0.000 1.161 10 R HN 0.113 nan 8.270 nan 0.000 0.529 11 G N -0.045 108.785 108.800 0.051 0.000 2.609 11 G HA2 0.329 4.289 3.960 0.000 0.000 0.308 11 G HA3 0.329 4.289 3.960 0.000 0.000 0.308 11 G C 0.652 175.567 174.900 0.025 0.000 1.369 11 G CA -0.646 44.475 45.100 0.035 0.000 0.958 11 G HN 0.030 nan 8.290 nan 0.000 0.499 12 V N -0.104 119.828 119.914 0.029 0.000 3.241 12 V HA 0.068 4.188 4.120 0.000 0.000 0.269 12 V C 1.184 177.284 176.094 0.010 0.000 1.151 12 V CA 1.625 63.957 62.300 0.053 0.000 1.158 12 V CB -0.031 31.874 31.823 0.137 0.000 0.764 12 V HN 0.403 nan 8.190 nan 0.000 0.508 13 S N -0.110 115.561 115.700 -0.047 0.000 2.711 13 S HA 0.335 4.805 4.470 0.000 0.000 0.247 13 S C 0.300 174.808 174.600 -0.153 0.000 1.079 13 S CA -0.135 57.985 58.200 -0.133 0.000 1.050 13 S CB 0.403 63.541 63.200 -0.104 0.000 0.885 13 S HN 0.640 nan 8.310 nan 0.000 0.498 14 T N 2.245 116.726 114.554 -0.122 0.000 2.815 14 T HA 0.480 4.830 4.350 0.000 0.000 0.289 14 T C -0.624 174.061 174.700 -0.024 0.000 1.000 14 T CA -0.358 61.722 62.100 -0.033 0.000 0.958 14 T CB 0.354 69.275 68.868 0.088 0.000 0.944 14 T HN 0.110 nan 8.240 nan 0.000 0.442 15 F N 3.277 123.250 119.950 0.037 0.000 2.443 15 F HA 0.346 4.873 4.527 0.000 0.000 0.353 15 F C 1.513 177.272 175.800 -0.069 0.000 1.101 15 F CA -0.579 57.418 58.000 -0.005 0.000 1.226 15 F CB 0.695 39.674 39.000 -0.035 0.000 1.140 15 F HN 0.532 nan 8.300 nan 0.000 0.557 16 S N 3.736 119.544 115.700 0.179 0.000 2.632 16 S HA 0.311 4.781 4.470 0.000 0.000 0.267 16 S C -1.901 172.558 174.600 -0.234 0.000 1.276 16 S CA -1.134 56.982 58.200 -0.140 0.000 0.998 16 S CB 1.209 64.572 63.200 0.272 0.000 0.953 16 S HN 0.393 nan 8.310 nan 0.000 0.547 17 P HA -0.106 nan 4.420 nan 0.000 0.219 17 P C 0.318 177.546 177.300 -0.120 0.000 1.144 17 P CA 1.286 64.233 63.100 -0.256 0.000 0.806 17 P CB -0.034 31.531 31.700 -0.225 0.000 0.771 18 E N -1.370 118.794 120.200 -0.059 0.000 2.499 18 E HA 0.295 4.645 4.350 0.000 0.000 0.207 18 E C 0.571 177.145 176.600 -0.044 0.000 1.034 18 E CA -0.089 56.291 56.400 -0.034 0.000 1.098 18 E CB -0.359 29.350 29.700 0.015 0.000 1.148 18 E HN 0.077 nan 8.360 nan 0.000 0.447 19 G N 2.544 111.298 108.800 -0.076 0.000 2.295 19 G HA2 -0.332 3.628 3.960 0.000 0.000 0.287 19 G HA3 -0.332 3.628 3.960 0.000 0.000 0.287 19 G C -0.078 174.891 174.900 0.116 0.000 1.055 19 G CA 0.272 45.301 45.100 -0.119 0.000 0.922 19 G HN 0.207 nan 8.290 nan 0.000 0.503 20 R N -1.177 119.426 120.500 0.172 0.000 2.778 20 R HA 0.720 5.060 4.340 0.000 0.000 0.277 20 R C 0.050 176.339 176.300 -0.017 0.000 0.977 20 R CA -1.012 55.079 56.100 -0.014 0.000 0.950 20 R CB 1.438 31.541 30.300 -0.328 0.000 1.165 20 R HN 0.157 nan 8.270 nan 0.000 0.474 21 L N 3.243 124.347 121.223 -0.199 0.000 2.445 21 L HA 0.301 4.641 4.340 0.000 0.000 0.252 21 L C 0.270 176.980 176.870 -0.268 0.000 1.105 21 L CA -0.312 54.433 54.840 -0.159 0.000 0.943 21 L CB 0.391 42.366 42.059 -0.140 0.000 1.277 21 L HN 0.671 nan 8.230 nan 0.000 0.465 22 F N -0.032 119.811 119.950 -0.178 0.000 2.120 22 F HA -0.243 4.284 4.527 0.000 0.000 0.300 22 F C 2.543 177.981 175.800 -0.604 0.000 1.095 22 F CA 1.314 59.069 58.000 -0.409 0.000 1.249 22 F CB -0.090 38.632 39.000 -0.463 0.000 0.995 22 F HN 0.520 nan 8.300 nan 0.000 0.480 23 Q N 0.252 119.914 119.800 -0.230 0.000 2.197 23 Q HA -0.160 4.180 4.340 0.000 0.000 0.207 23 Q C 2.547 178.470 176.000 -0.128 0.000 0.984 23 Q CA 1.402 57.107 55.803 -0.162 0.000 0.869 23 Q CB -0.745 27.969 28.738 -0.039 0.000 0.906 23 Q HN 0.337 nan 8.270 nan 0.000 0.426 24 V N 0.682 120.507 119.914 -0.149 0.000 2.358 24 V HA -0.212 3.908 4.120 0.000 0.000 0.246 24 V C 2.136 178.168 176.094 -0.103 0.000 1.047 24 V CA 1.657 63.867 62.300 -0.150 0.000 1.035 24 V CB -0.453 31.291 31.823 -0.131 0.000 0.658 24 V HN 0.355 nan 8.190 nan 0.000 0.452 25 E N -0.598 119.518 120.200 -0.139 0.000 2.058 25 E HA -0.223 4.127 4.350 0.000 0.000 0.194 25 E C 2.268 178.944 176.600 0.127 0.000 0.997 25 E CA 1.658 58.026 56.400 -0.053 0.000 0.801 25 E CB -0.210 29.413 29.700 -0.129 0.000 0.746 25 E HN 0.632 nan 8.360 nan 0.000 0.450 26 Y N 0.729 121.057 120.300 0.047 0.000 2.207 26 Y HA -0.215 4.335 4.550 -0.000 0.000 0.287 26 Y C 2.737 178.647 175.900 0.016 0.000 1.156 26 Y CA 0.945 59.074 58.100 0.048 0.000 1.182 26 Y CB -1.282 37.214 38.460 0.061 0.000 0.979 26 Y HN 0.029 nan 8.280 nan 0.000 0.521 27 S N 0.258 116.044 115.700 0.143 0.000 2.369 27 S HA -0.229 4.241 4.470 0.000 0.000 0.225 27 S C 2.101 176.737 174.600 0.060 0.000 1.043 27 S CA 1.764 59.995 58.200 0.052 0.000 1.074 27 S CB -0.559 62.614 63.200 -0.046 0.000 0.962 27 S HN 0.252 nan 8.310 nan 0.000 0.433 28 L N 2.227 123.483 121.223 0.055 0.000 2.013 28 L HA -0.049 4.291 4.340 0.000 0.000 0.212 28 L C 2.683 179.599 176.870 0.076 0.000 1.073 28 L CA 1.847 56.725 54.840 0.062 0.000 0.753 28 L CB -1.018 41.076 42.059 0.059 0.000 0.890 28 L HN 0.340 nan 8.230 nan 0.000 0.432 29 E N -0.449 119.810 120.200 0.099 0.000 2.396 29 E HA -0.183 4.167 4.350 0.000 0.000 0.200 29 E C 2.130 178.762 176.600 0.054 0.000 1.023 29 E CA 1.014 57.463 56.400 0.083 0.000 0.857 29 E CB -0.147 29.614 29.700 0.101 0.000 0.775 29 E HN 0.540 nan 8.360 nan 0.000 0.525 30 A N 0.574 123.428 122.820 0.057 0.000 2.016 30 A HA -0.036 4.284 4.320 0.000 0.000 0.217 30 A C 2.179 179.785 177.584 0.036 0.000 1.162 30 A CA 0.360 52.421 52.037 0.041 0.000 0.662 30 A CB -0.244 18.783 19.000 0.045 0.000 0.812 30 A HN 0.138 nan 8.150 nan 0.000 0.450 31 I N -0.747 119.849 120.570 0.043 0.000 2.252 31 I HA -0.200 3.970 4.170 0.000 0.000 0.245 31 I C 2.210 178.344 176.117 0.028 0.000 1.102 31 I CA 1.223 62.546 61.300 0.039 0.000 1.385 31 I CB -0.203 37.831 38.000 0.056 0.000 1.064 31 I HN 0.081 nan 8.210 nan 0.000 0.414 32 K N 0.981 121.399 120.400 0.031 0.000 2.228 32 K HA -0.149 4.171 4.320 0.000 0.000 0.205 32 K C 1.794 178.402 176.600 0.012 0.000 1.045 32 K CA 1.298 57.598 56.287 0.021 0.000 0.931 32 K CB -0.420 32.095 32.500 0.025 0.000 0.727 32 K HN 0.286 nan 8.250 nan 0.000 0.458 33 L N -0.619 120.612 121.223 0.013 0.000 2.395 33 L HA 0.043 4.383 4.340 0.000 0.000 0.218 33 L C 1.370 178.243 176.870 0.006 0.000 1.130 33 L CA 0.199 55.044 54.840 0.008 0.000 0.826 33 L CB -0.491 41.573 42.059 0.008 0.000 0.941 33 L HN 0.147 nan 8.230 nan 0.000 0.451 34 G N -0.426 108.378 108.800 0.007 0.000 2.651 34 G HA2 0.278 4.238 3.960 0.000 0.000 0.260 34 G HA3 0.278 4.238 3.960 0.000 0.000 0.260 34 G C 0.043 174.941 174.900 -0.002 0.000 1.216 34 G CA -0.132 44.970 45.100 0.003 0.000 0.913 34 G HN 0.241 nan 8.290 nan 0.000 0.535 35 S N -1.018 114.679 115.700 -0.005 0.000 2.652 35 S HA 0.486 4.956 4.470 0.000 0.000 0.270 35 S C 0.364 174.955 174.600 -0.015 0.000 1.243 35 S CA -0.590 57.605 58.200 -0.008 0.000 0.999 35 S CB 1.227 64.423 63.200 -0.007 0.000 0.973 35 S HN 0.602 nan 8.310 nan 0.000 0.544 36 T N 1.905 116.448 114.554 -0.018 0.000 2.940 36 T HA 0.475 4.825 4.350 0.000 0.000 0.309 36 T C 0.155 174.836 174.700 -0.033 0.000 1.056 36 T CA 0.235 62.318 62.100 -0.028 0.000 1.137 36 T CB 0.208 69.059 68.868 -0.027 0.000 0.976 36 T HN 1.010 nan 8.240 nan 0.000 0.547 37 A N 3.290 126.081 122.820 -0.048 0.000 2.393 37 A HA 0.786 5.106 4.320 0.000 0.000 0.306 37 A C -0.723 176.820 177.584 -0.069 0.000 1.050 37 A CA -0.780 51.227 52.037 -0.050 0.000 0.724 37 A CB 1.004 19.972 19.000 -0.054 0.000 1.248 37 A HN 0.809 nan 8.150 nan 0.000 0.424 38 I N 1.608 122.144 120.570 -0.056 0.000 2.582 38 I HA 0.611 4.781 4.170 0.000 0.000 0.292 38 I C 0.347 176.433 176.117 -0.050 0.000 1.066 38 I CA -0.655 60.607 61.300 -0.062 0.000 1.053 38 I CB 2.604 40.575 38.000 -0.048 0.000 1.241 38 I HN 0.759 nan 8.210 nan 0.000 0.421 39 G N 6.652 115.415 108.800 -0.061 0.000 2.590 39 G HA2 0.797 4.757 3.960 0.000 0.000 0.310 39 G HA3 0.797 4.757 3.960 0.000 0.000 0.310 39 G C -1.166 173.717 174.900 -0.029 0.000 1.347 39 G CA -0.348 44.730 45.100 -0.036 0.000 0.963 39 G HN 0.458 nan 8.290 nan 0.000 0.494 40 I N 1.569 122.140 120.570 0.002 0.000 2.499 40 I HA 0.523 4.693 4.170 0.000 0.000 0.288 40 I C 0.214 176.366 176.117 0.059 0.000 1.048 40 I CA -0.931 60.391 61.300 0.037 0.000 1.062 40 I CB 2.275 40.328 38.000 0.088 0.000 1.238 40 I HN 0.587 nan 8.210 nan 0.000 0.426 41 A N 4.188 127.050 122.820 0.069 0.000 2.301 41 A HA 0.836 5.156 4.320 0.000 0.000 0.312 41 A C -0.125 177.606 177.584 0.246 0.000 1.182 41 A CA -0.346 51.758 52.037 0.113 0.000 0.826 41 A CB 1.011 20.054 19.000 0.071 0.000 1.134 41 A HN 0.706 nan 8.150 nan 0.000 0.501 42 T N -0.860 113.791 114.554 0.163 0.000 2.903 42 T HA 0.425 4.775 4.350 0.000 0.000 0.299 42 T C 0.184 175.000 174.700 0.194 0.000 1.093 42 T CA -0.783 61.424 62.100 0.178 0.000 1.002 42 T CB 1.353 70.264 68.868 0.072 0.000 1.127 42 T HN 0.513 nan 8.240 nan 0.000 0.488 43 K N 0.471 121.009 120.400 0.231 0.000 2.633 43 K HA -0.031 4.289 4.320 0.000 0.000 0.193 43 K C 1.390 178.183 176.600 0.321 0.000 1.033 43 K CA 0.860 57.329 56.287 0.302 0.000 0.980 43 K CB 0.079 32.703 32.500 0.205 0.000 0.800 43 K HN 0.728 nan 8.250 nan 0.000 0.493 44 E N -0.442 119.851 120.200 0.154 0.000 2.372 44 E HA 0.082 4.432 4.350 0.000 0.000 0.201 44 E C 0.453 176.919 176.600 -0.223 0.000 0.938 44 E CA 0.117 56.562 56.400 0.075 0.000 0.944 44 E CB 0.805 30.520 29.700 0.026 0.000 0.937 44 E HN 0.283 nan 8.360 nan 0.000 0.495 45 G N -0.649 107.752 108.800 -0.665 0.000 2.327 45 G HA2 0.241 4.201 3.960 0.000 0.000 0.291 45 G HA3 0.241 4.201 3.960 0.000 0.000 0.291 45 G C -1.683 172.857 174.900 -0.599 0.000 1.290 45 G CA -0.528 43.814 45.100 -1.264 0.000 0.857 45 G HN 0.005 nan 8.290 nan 0.000 0.520 46 V N -0.503 119.209 119.914 -0.336 0.000 2.680 46 V HA 0.779 4.899 4.120 0.000 0.000 0.309 46 V C -0.118 175.975 176.094 -0.000 0.000 1.052 46 V CA -0.788 61.472 62.300 -0.067 0.000 0.908 46 V CB 1.681 33.540 31.823 0.059 0.000 1.001 46 V HN 0.764 nan 8.190 nan 0.000 0.431 47 V N 4.731 124.652 119.914 0.012 0.000 2.628 47 V HA 0.597 4.717 4.120 0.000 0.000 0.306 47 V C -0.971 175.132 176.094 0.015 0.000 1.045 47 V CA -0.622 61.679 62.300 0.001 0.000 0.905 47 V CB 1.891 33.684 31.823 -0.051 0.000 0.997 47 V HN 0.551 nan 8.190 nan 0.000 0.436 48 L N 3.466 124.701 121.223 0.020 0.000 2.409 48 L HA 0.902 5.242 4.340 0.000 0.000 0.272 48 L C 0.235 177.094 176.870 -0.017 0.000 0.980 48 L CA -0.010 54.850 54.840 0.033 0.000 0.826 48 L CB 1.620 43.756 42.059 0.129 0.000 1.268 48 L HN 0.801 nan 8.230 nan 0.000 0.407 49 G N 2.032 110.813 108.800 -0.033 0.000 2.620 49 G HA2 0.745 4.705 3.960 0.000 0.000 0.301 49 G HA3 0.745 4.705 3.960 0.000 0.000 0.301 49 G C -1.527 173.354 174.900 -0.032 0.000 1.347 49 G CA -0.544 44.525 45.100 -0.051 0.000 0.971 49 G HN 0.620 nan 8.290 nan 0.000 0.488 50 V N -1.585 118.313 119.914 -0.026 0.000 3.049 50 V HA 0.746 4.866 4.120 0.000 0.000 0.309 50 V C -0.549 175.534 176.094 -0.018 0.000 1.148 50 V CA -1.211 61.078 62.300 -0.019 0.000 0.990 50 V CB 1.958 33.777 31.823 -0.007 0.000 1.039 50 V HN 0.849 nan 8.190 nan 0.000 0.430 51 E N 2.050 122.241 120.200 -0.016 0.000 2.259 51 E HA 0.332 4.682 4.350 0.000 0.000 0.281 51 E C 0.017 176.613 176.600 -0.008 0.000 1.027 51 E CA -0.704 55.688 56.400 -0.013 0.000 0.838 51 E CB 1.382 31.075 29.700 -0.013 0.000 1.066 51 E HN 0.679 nan 8.360 nan 0.000 0.401 52 K N 2.842 123.239 120.400 -0.005 0.000 2.005 52 K HA -0.037 4.283 4.320 0.000 0.000 0.206 52 K C 0.391 176.991 176.600 -0.001 0.000 1.044 52 K CA 0.418 56.704 56.287 -0.001 0.000 0.942 52 K CB -0.247 32.254 32.500 0.001 0.000 0.727 52 K HN 0.656 nan 8.250 nan 0.000 0.439 53 R N 0.956 121.455 120.500 -0.002 0.000 2.496 53 R HA -0.171 4.169 4.340 0.000 0.000 0.326 53 R C -1.361 174.939 176.300 0.000 0.000 1.032 53 R CA 0.544 56.643 56.100 -0.001 0.000 0.827 53 R CB -1.511 28.788 30.300 -0.002 0.000 2.368 53 R HN 0.282 nan 8.270 nan 0.000 0.490 54 A N 2.841 125.661 122.820 0.001 0.000 2.312 54 A HA 0.458 4.778 4.320 0.000 0.000 0.326 54 A C 1.469 179.054 177.584 0.001 0.000 1.172 54 A CA 0.083 52.121 52.037 0.002 0.000 0.821 54 A CB 1.171 20.172 19.000 0.002 0.000 1.166 54 A HN 0.748 nan 8.150 nan 0.000 0.493 55 T N -0.817 113.738 114.554 0.002 0.000 2.904 55 T HA 0.079 4.429 4.350 0.000 0.000 0.267 55 T C 0.940 175.641 174.700 0.001 0.000 1.059 55 T CA 1.418 63.519 62.100 0.001 0.000 1.137 55 T CB -0.183 68.686 68.868 0.002 0.000 0.879 55 T HN 0.924 nan 8.240 nan 0.000 0.467 56 S N 0.853 116.554 115.700 0.002 0.000 2.627 56 S HA 0.570 5.040 4.470 0.000 0.000 0.283 56 S C -2.326 172.275 174.600 0.002 0.000 1.127 56 S CA -1.532 56.669 58.200 0.002 0.000 0.863 56 S CB 2.065 65.266 63.200 0.002 0.000 1.121 56 S HN 0.087 nan 8.310 nan 0.000 0.479 57 P HA 0.212 nan 4.420 nan 0.000 0.249 57 P C 0.770 178.071 177.300 0.002 0.000 1.229 57 P CA 0.297 63.398 63.100 0.002 0.000 0.788 57 P CB 0.067 31.768 31.700 0.001 0.000 1.072 58 L N -1.069 120.156 121.223 0.002 0.000 2.607 58 L HA 0.159 4.499 4.340 0.000 0.000 0.228 58 L C 1.334 178.206 176.870 0.003 0.000 1.123 58 L CA -0.267 54.575 54.840 0.003 0.000 0.890 58 L CB 0.013 42.074 42.059 0.003 0.000 1.103 58 L HN 0.042 nan 8.230 nan 0.000 0.468 59 L N 0.995 122.220 121.223 0.004 0.000 2.453 59 L HA 0.075 4.415 4.340 0.000 0.000 0.261 59 L C 0.778 177.651 176.870 0.005 0.000 1.179 59 L CA 0.698 55.540 54.840 0.004 0.000 0.813 59 L CB 0.969 43.031 42.059 0.004 0.000 1.110 59 L HN 0.222 nan 8.230 nan 0.000 0.466 60 E N 1.207 121.411 120.200 0.006 0.000 2.423 60 E HA 0.040 4.390 4.350 0.000 0.000 0.198 60 E C 1.166 177.770 176.600 0.007 0.000 1.038 60 E CA 0.579 56.983 56.400 0.006 0.000 1.011 60 E CB 0.292 29.996 29.700 0.007 0.000 1.118 60 E HN 0.871 nan 8.360 nan 0.000 0.451 61 S N 1.426 117.131 115.700 0.007 0.000 4.149 61 S HA -0.441 4.029 4.470 0.000 0.000 0.536 61 S C 1.519 176.126 174.600 0.011 0.000 1.562 61 S CA 2.260 60.465 58.200 0.009 0.000 3.928 61 S CB -1.591 61.614 63.200 0.008 0.000 1.486 61 S HN 0.549 nan 8.310 nan 0.000 0.455 62 D N 2.071 122.478 120.400 0.013 0.000 2.393 62 D HA -0.003 4.637 4.640 0.000 0.000 0.220 62 D C 1.566 177.875 176.300 0.016 0.000 0.974 62 D CA 1.566 55.575 54.000 0.016 0.000 0.931 62 D CB -0.529 40.280 40.800 0.016 0.000 0.889 62 D HN 0.592 nan 8.370 nan 0.000 0.512 63 S N -1.053 114.655 115.700 0.013 0.000 2.423 63 S HA -0.009 4.461 4.470 0.000 0.000 0.231 63 S C 0.595 175.202 174.600 0.012 0.000 1.014 63 S CA -0.044 58.162 58.200 0.011 0.000 0.965 63 S CB -0.238 62.967 63.200 0.009 0.000 0.785 63 S HN 0.186 nan 8.310 nan 0.000 0.495 64 I N 2.966 123.544 120.570 0.012 0.000 2.256 64 I HA 0.253 4.423 4.170 0.000 0.000 0.294 64 I C 0.045 176.171 176.117 0.016 0.000 1.127 64 I CA -0.407 60.900 61.300 0.012 0.000 1.247 64 I CB 0.518 38.524 38.000 0.009 0.000 1.460 64 I HN 0.135 nan 8.210 nan 0.000 0.511 65 E N 5.955 126.165 120.200 0.016 0.000 1.893 65 E HA 0.056 4.406 4.350 0.000 0.000 0.269 65 E C 0.910 177.521 176.600 0.018 0.000 1.129 65 E CA -0.051 56.363 56.400 0.023 0.000 0.904 65 E CB 0.630 30.343 29.700 0.020 0.000 1.077 65 E HN 0.387 nan 8.360 nan 0.000 0.407 66 K N 2.778 123.193 120.400 0.024 0.000 2.354 66 K HA 0.194 4.514 4.320 0.000 0.000 0.194 66 K C 0.170 176.787 176.600 0.029 0.000 1.045 66 K CA 0.323 56.620 56.287 0.017 0.000 1.026 66 K CB 0.612 33.120 32.500 0.013 0.000 0.866 66 K HN 0.374 nan 8.250 nan 0.000 0.530 67 I N 1.993 122.599 120.570 0.060 0.000 2.466 67 I HA 0.242 4.412 4.170 0.000 0.000 0.289 67 I C -0.798 175.397 176.117 0.130 0.000 1.026 67 I CA -1.180 60.186 61.300 0.110 0.000 1.078 67 I CB 1.997 40.109 38.000 0.186 0.000 1.249 67 I HN -0.226 nan 8.210 nan 0.000 0.429 68 V N 1.674 121.620 119.914 0.054 0.000 3.181 68 V HA 0.576 4.696 4.120 0.000 0.000 0.308 68 V C -0.780 175.188 176.094 -0.210 0.000 1.214 68 V CA -0.839 61.475 62.300 0.023 0.000 1.053 68 V CB 2.012 33.823 31.823 -0.021 0.000 1.069 68 V HN 0.816 nan 8.190 nan 0.000 0.441 69 E N 0.155 120.288 120.200 -0.112 0.000 2.249 69 E HA 0.504 4.854 4.350 0.000 0.000 0.280 69 E C -0.311 176.170 176.600 -0.198 0.000 1.016 69 E CA -0.589 55.665 56.400 -0.243 0.000 0.830 69 E CB 1.802 31.548 29.700 0.077 0.000 1.081 69 E HN 0.668 nan 8.360 nan 0.000 0.395 70 I N 2.911 123.322 120.570 -0.266 0.000 2.810 70 I HA 0.163 4.333 4.170 0.000 0.000 0.262 70 I C 0.279 176.319 176.117 -0.128 0.000 1.131 70 I CA 0.665 61.850 61.300 -0.191 0.000 1.453 70 I CB 0.481 38.339 38.000 -0.237 0.000 1.161 70 I HN 0.535 nan 8.210 nan 0.000 0.444 71 D N -2.398 117.921 120.400 -0.135 0.000 2.692 71 D HA 0.238 4.878 4.640 0.000 0.000 0.290 71 D C 0.514 176.847 176.300 0.055 0.000 1.281 71 D CA -0.588 53.403 54.000 -0.015 0.000 0.804 71 D CB 1.113 41.933 40.800 0.033 0.000 1.331 71 D HN -0.247 nan 8.370 nan 0.000 0.432 72 R N -0.419 120.181 120.500 0.168 0.000 2.200 72 R HA -0.155 4.185 4.340 0.000 0.000 0.234 72 R C 1.222 177.673 176.300 0.252 0.000 1.127 72 R CA 1.470 57.687 56.100 0.194 0.000 0.989 72 R CB -0.135 30.264 30.300 0.164 0.000 0.869 72 R HN 0.449 nan 8.270 nan 0.000 0.459 73 H N -2.300 116.828 119.070 0.098 0.000 2.672 73 H HA 0.311 4.867 4.556 0.000 0.000 0.277 73 H C -0.061 175.339 175.328 0.120 0.000 1.074 73 H CA -0.260 55.867 56.048 0.132 0.000 1.173 73 H CB 0.219 30.059 29.762 0.131 0.000 1.558 73 H HN 0.042 nan 8.280 nan 0.000 0.539 74 I N 0.855 121.235 120.570 -0.318 0.000 2.607 74 I HA 0.526 4.696 4.170 0.000 0.000 0.290 74 I C -0.163 175.696 176.117 -0.430 0.000 1.129 74 I CA -0.884 60.204 61.300 -0.353 0.000 1.042 74 I CB 2.523 40.217 38.000 -0.510 0.000 1.242 74 I HN 0.252 nan 8.210 nan 0.000 0.421 75 G N 3.412 111.875 108.800 -0.560 0.000 3.015 75 G HA2 0.820 4.780 3.960 0.000 0.000 0.281 75 G HA3 0.820 4.780 3.960 0.000 0.000 0.281 75 G C -1.319 173.224 174.900 -0.596 0.000 1.386 75 G CA -0.650 43.723 45.100 -1.211 0.000 0.959 75 G HN 0.944 nan 8.290 nan 0.000 0.522 76 C N -2.443 116.559 119.300 -0.495 0.000 3.231 76 C HA 0.905 5.365 4.460 0.000 0.000 0.343 76 C C -0.765 174.178 174.990 -0.079 0.000 1.349 76 C CA -0.191 58.716 59.018 -0.184 0.000 1.209 76 C CB 0.972 28.617 27.740 -0.157 0.000 1.475 76 C HN 2.069 nan 8.230 nan 0.000 0.460 77 A N 2.186 124.987 122.820 -0.032 0.000 2.393 77 A HA 0.923 5.243 4.320 0.000 0.000 0.306 77 A C -0.571 176.998 177.584 -0.024 0.000 1.050 77 A CA -0.178 51.853 52.037 -0.009 0.000 0.724 77 A CB 1.252 20.257 19.000 0.009 0.000 1.248 77 A HN 2.055 nan 8.150 nan 0.000 0.424 78 M N 0.544 120.130 119.600 -0.022 0.000 2.811 78 M HA 0.906 5.386 4.480 0.000 0.000 0.303 78 M C -0.182 176.108 176.300 -0.016 0.000 1.227 78 M CA -0.892 54.394 55.300 -0.022 0.000 0.874 78 M CB 1.518 34.099 32.600 -0.032 0.000 1.681 78 M HN 0.720 nan 8.290 nan 0.000 0.500 79 S N -0.667 115.028 115.700 -0.008 0.000 2.562 79 S HA 0.828 5.298 4.470 0.000 0.000 0.274 79 S C -0.525 174.080 174.600 0.010 0.000 1.160 79 S CA 0.368 58.566 58.200 -0.003 0.000 0.933 79 S CB 0.712 63.906 63.200 -0.010 0.000 1.100 79 S HN 2.062 nan 8.310 nan 0.000 0.468 80 G N 2.941 111.748 108.800 0.011 0.000 2.295 80 G HA2 -0.004 3.956 3.960 0.000 0.000 0.195 80 G HA3 -0.004 3.956 3.960 0.000 0.000 0.195 80 G C -1.437 173.473 174.900 0.018 0.000 1.269 80 G CA -0.620 44.492 45.100 0.020 0.000 1.170 80 G HN 0.982 nan 8.290 nan 0.000 0.511 81 L N 2.212 123.451 121.223 0.027 0.000 2.477 81 L HA 0.204 4.544 4.340 0.000 0.000 0.272 81 L C 2.407 179.287 176.870 0.017 0.000 1.157 81 L CA 0.467 55.324 54.840 0.028 0.000 0.889 81 L CB 0.722 42.809 42.059 0.046 0.000 1.158 81 L HN 0.953 nan 8.230 nan 0.000 0.473 82 T N -0.503 114.059 114.554 0.012 0.000 2.777 82 T HA -0.174 4.176 4.350 0.000 0.000 0.266 82 T C 1.827 176.529 174.700 0.004 0.000 1.040 82 T CA 0.869 62.971 62.100 0.003 0.000 1.141 82 T CB -0.054 68.817 68.868 0.004 0.000 0.868 82 T HN 0.673 nan 8.240 nan 0.000 0.444 83 A N 2.452 125.282 122.820 0.017 0.000 1.902 83 A HA -0.134 4.186 4.320 0.000 0.000 0.217 83 A C 2.101 179.701 177.584 0.025 0.000 1.181 83 A CA 1.864 53.914 52.037 0.023 0.000 0.623 83 A CB -0.922 18.098 19.000 0.034 0.000 0.818 83 A HN 0.463 nan 8.150 nan 0.000 0.443 84 D N -0.006 120.419 120.400 0.043 0.000 2.218 84 D HA 0.009 4.649 4.640 0.000 0.000 0.204 84 D C 2.108 178.342 176.300 -0.110 0.000 0.976 84 D CA 1.314 55.347 54.000 0.054 0.000 0.853 84 D CB -0.285 40.604 40.800 0.149 0.000 0.939 84 D HN 0.457 nan 8.370 nan 0.000 0.481 85 A N 1.149 123.921 122.820 -0.079 0.000 1.840 85 A HA -0.141 4.179 4.320 0.000 0.000 0.214 85 A C 2.078 179.597 177.584 -0.108 0.000 1.198 85 A CA 0.949 52.918 52.037 -0.112 0.000 0.608 85 A CB -0.233 18.729 19.000 -0.063 0.000 0.839 85 A HN -0.024 nan 8.150 nan 0.000 0.443 86 R N 0.629 121.094 120.500 -0.059 0.000 2.153 86 R HA -0.135 4.205 4.340 0.000 0.000 0.252 86 R C 2.263 178.533 176.300 -0.051 0.000 1.158 86 R CA 1.698 57.773 56.100 -0.042 0.000 0.975 86 R CB -1.594 28.697 30.300 -0.015 0.000 0.871 86 R HN 0.534 nan 8.270 nan 0.000 0.450 87 S N 0.664 116.322 115.700 -0.070 0.000 2.387 87 S HA 0.009 4.479 4.470 0.000 0.000 0.226 87 S C 2.004 176.532 174.600 -0.121 0.000 1.026 87 S CA 1.096 59.257 58.200 -0.066 0.000 0.972 87 S CB -0.042 63.141 63.200 -0.027 0.000 0.814 87 S HN 0.262 nan 8.310 nan 0.000 0.477 88 M N 0.729 120.180 119.600 -0.248 0.000 2.123 88 M HA -0.025 4.455 4.480 0.000 0.000 0.263 88 M C 1.825 178.069 176.300 -0.094 0.000 1.069 88 M CA 1.094 56.255 55.300 -0.232 0.000 1.133 88 M CB -0.517 31.879 32.600 -0.341 0.000 1.356 88 M HN 0.218 nan 8.290 nan 0.000 0.415 89 I N 0.510 121.020 120.570 -0.101 0.000 2.194 89 I HA -0.278 3.892 4.170 0.000 0.000 0.246 89 I C 2.287 178.372 176.117 -0.053 0.000 1.093 89 I CA 1.773 63.026 61.300 -0.078 0.000 1.355 89 I CB -1.336 36.621 38.000 -0.071 0.000 1.046 89 I HN 0.316 nan 8.210 nan 0.000 0.413 90 E N 0.246 120.428 120.200 -0.030 0.000 2.051 90 E HA -0.261 4.089 4.350 0.000 0.000 0.192 90 E C 2.253 178.854 176.600 0.003 0.000 0.991 90 E CA 1.615 58.009 56.400 -0.010 0.000 0.799 90 E CB -0.347 29.357 29.700 0.008 0.000 0.748 90 E HN 0.578 nan 8.360 nan 0.000 0.449 91 H N -0.315 118.723 119.070 -0.054 0.000 2.319 91 H HA -0.054 4.502 4.556 0.000 0.000 0.299 91 H C 1.768 177.069 175.328 -0.046 0.000 1.092 91 H CA 2.318 58.343 56.048 -0.039 0.000 1.302 91 H CB -0.442 29.294 29.762 -0.042 0.000 1.373 91 H HN 0.186 nan 8.280 nan 0.000 0.497 92 A N 1.047 123.805 122.820 -0.103 0.000 1.892 92 A HA -0.255 4.065 4.320 0.000 0.000 0.218 92 A C 2.474 179.951 177.584 -0.179 0.000 1.188 92 A CA 2.035 53.978 52.037 -0.157 0.000 0.631 92 A CB -0.687 18.254 19.000 -0.098 0.000 0.822 92 A HN 0.554 nan 8.150 nan 0.000 0.447 93 R N -1.322 119.101 120.500 -0.127 0.000 2.091 93 R HA -0.097 4.243 4.340 0.000 0.000 0.238 93 R C 2.309 178.557 176.300 -0.087 0.000 1.136 93 R CA 1.840 57.884 56.100 -0.094 0.000 0.959 93 R CB -0.704 29.557 30.300 -0.064 0.000 0.856 93 R HN 0.548 nan 8.270 nan 0.000 0.437 94 T N 0.660 115.144 114.554 -0.115 0.000 2.821 94 T HA -0.088 4.262 4.350 0.000 0.000 0.267 94 T C 1.884 176.518 174.700 -0.110 0.000 1.046 94 T CA 1.232 63.275 62.100 -0.094 0.000 1.139 94 T CB -0.186 68.627 68.868 -0.091 0.000 0.871 94 T HN 0.381 nan 8.240 nan 0.000 0.454 95 A N 1.668 124.348 122.820 -0.233 0.000 1.865 95 A HA 0.044 4.364 4.320 0.000 0.000 0.217 95 A C 2.630 180.197 177.584 -0.028 0.000 1.191 95 A CA 2.078 54.005 52.037 -0.184 0.000 0.623 95 A CB -1.278 17.535 19.000 -0.312 0.000 0.826 95 A HN 0.509 nan 8.150 nan 0.000 0.444 96 A N -0.599 122.196 122.820 -0.041 0.000 1.841 96 A HA -0.080 4.240 4.320 0.000 0.000 0.216 96 A C 2.236 179.880 177.584 0.099 0.000 1.199 96 A CA 2.111 54.166 52.037 0.029 0.000 0.621 96 A CB -1.287 17.712 19.000 -0.001 0.000 0.835 96 A HN 0.527 nan 8.150 nan 0.000 0.445 97 V N -0.033 119.916 119.914 0.058 0.000 2.324 97 V HA -0.276 3.844 4.120 0.000 0.000 0.250 97 V C 2.755 178.902 176.094 0.089 0.000 1.060 97 V CA 2.578 64.917 62.300 0.065 0.000 1.042 97 V CB -1.359 30.480 31.823 0.026 0.000 0.650 97 V HN 0.667 nan 8.190 nan 0.000 0.450 98 T N -1.302 113.315 114.554 0.106 0.000 2.674 98 T HA -0.256 4.094 4.350 0.000 0.000 0.265 98 T C 1.829 176.701 174.700 0.288 0.000 1.039 98 T CA 2.011 64.215 62.100 0.172 0.000 1.150 98 T CB -0.420 68.565 68.868 0.195 0.000 0.864 98 T HN 0.743 nan 8.240 nan 0.000 0.427 99 H N 1.559 120.744 119.070 0.191 0.000 2.353 99 H HA -0.115 4.441 4.556 0.000 0.000 0.298 99 H C 2.442 177.914 175.328 0.241 0.000 1.103 99 H CA 1.854 58.053 56.048 0.252 0.000 1.293 99 H CB -0.166 29.720 29.762 0.207 0.000 1.372 99 H HN 0.181 nan 8.280 nan 0.000 0.501 100 N N 0.467 119.371 118.700 0.339 0.000 2.043 100 N HA -0.173 4.567 4.740 0.000 0.000 0.193 100 N C 2.134 177.695 175.510 0.085 0.000 1.037 100 N CA 1.510 54.697 53.050 0.228 0.000 0.851 100 N CB -0.455 38.118 38.487 0.143 0.000 1.027 100 N HN 0.440 nan 8.380 nan 0.000 0.422 101 L N 0.714 121.941 121.223 0.008 0.000 2.013 101 L HA -0.180 4.160 4.340 0.000 0.000 0.212 101 L C 1.861 178.568 176.870 -0.270 0.000 1.073 101 L CA 1.768 56.517 54.840 -0.151 0.000 0.753 101 L CB -1.237 40.671 42.059 -0.252 0.000 0.890 101 L HN 0.236 nan 8.230 nan 0.000 0.432 102 Y N -2.541 117.577 120.300 -0.303 0.000 2.395 102 Y HA -0.141 4.409 4.550 0.000 0.000 0.293 102 Y C 1.449 176.912 175.900 -0.729 0.000 1.123 102 Y CA 1.266 59.014 58.100 -0.586 0.000 1.227 102 Y CB -0.128 37.779 38.460 -0.922 0.000 1.012 102 Y HN 0.213 nan 8.280 nan 0.000 0.552 103 Y N -1.484 118.796 120.300 -0.034 0.000 2.426 103 Y HA 0.186 4.736 4.550 0.000 0.000 0.249 103 Y C 0.256 176.159 175.900 0.004 0.000 1.103 103 Y CA -0.569 57.500 58.100 -0.052 0.000 1.256 103 Y CB 0.274 38.634 38.460 -0.167 0.000 1.208 103 Y HN -0.072 nan 8.280 nan 0.000 0.519 104 D N 1.970 122.448 120.400 0.129 0.000 2.746 104 D HA -0.196 4.444 4.640 0.000 0.000 0.241 104 D C -0.325 176.047 176.300 0.120 0.000 1.140 104 D CA 1.604 55.659 54.000 0.092 0.000 0.707 104 D CB -0.752 40.082 40.800 0.058 0.000 1.034 104 D HN 0.735 nan 8.370 nan 0.000 0.423 105 E N -1.458 118.840 120.200 0.163 0.000 2.429 105 E HA 0.505 4.855 4.350 0.000 0.000 0.277 105 E C -1.585 175.091 176.600 0.128 0.000 1.130 105 E CA -1.124 55.354 56.400 0.129 0.000 0.875 105 E CB 0.370 30.154 29.700 0.141 0.000 1.443 105 E HN -0.089 nan 8.360 nan 0.000 0.444 106 D N 0.873 121.267 120.400 -0.009 0.000 2.193 106 D HA 0.321 4.961 4.640 0.000 0.000 0.244 106 D C -0.455 175.751 176.300 -0.156 0.000 1.064 106 D CA -0.482 53.424 54.000 -0.157 0.000 0.845 106 D CB 1.490 41.972 40.800 -0.529 0.000 1.148 106 D HN 0.480 nan 8.370 nan 0.000 0.464 107 I N 2.172 122.640 120.570 -0.170 0.000 2.683 107 I HA -0.052 4.118 4.170 0.000 0.000 0.286 107 I C 0.372 176.424 176.117 -0.107 0.000 1.175 107 I CA -0.093 60.977 61.300 -0.384 0.000 1.429 107 I CB 0.102 37.903 38.000 -0.331 0.000 1.371 107 I HN 0.174 nan 8.210 nan 0.000 0.569 108 N N 5.219 123.818 118.700 -0.169 0.000 2.412 108 N HA -0.046 4.694 4.740 0.000 0.000 0.254 108 N C 1.167 176.622 175.510 -0.093 0.000 1.232 108 N CA -0.422 52.578 53.050 -0.084 0.000 0.880 108 N CB 1.291 39.725 38.487 -0.087 0.000 1.076 108 N HN 0.516 nan 8.380 nan 0.000 0.458 109 V N 2.733 122.617 119.914 -0.050 0.000 2.278 109 V HA -0.318 3.802 4.120 0.000 0.000 0.251 109 V C 2.268 178.129 176.094 -0.389 0.000 1.062 109 V CA 2.345 64.560 62.300 -0.140 0.000 1.038 109 V CB -0.633 31.193 31.823 0.005 0.000 0.646 109 V HN 0.819 nan 8.190 nan 0.000 0.447 110 E N -0.216 119.755 120.200 -0.382 0.000 2.204 110 E HA -0.146 4.204 4.350 0.000 0.000 0.194 110 E C 1.965 178.327 176.600 -0.396 0.000 0.989 110 E CA 1.634 57.670 56.400 -0.606 0.000 0.824 110 E CB -0.501 29.106 29.700 -0.155 0.000 0.756 110 E HN 0.464 nan 8.360 nan 0.000 0.477 111 S N 0.495 116.056 115.700 -0.232 0.000 2.453 111 S HA 0.025 4.495 4.470 0.000 0.000 0.231 111 S C 1.487 175.971 174.600 -0.193 0.000 1.005 111 S CA 0.683 58.785 58.200 -0.164 0.000 0.949 111 S CB -0.198 62.929 63.200 -0.121 0.000 0.774 111 S HN 0.352 nan 8.310 nan 0.000 0.510 112 L N 1.605 122.678 121.223 -0.251 0.000 2.071 112 L HA -0.020 4.320 4.340 0.000 0.000 0.201 112 L C 2.019 178.712 176.870 -0.296 0.000 1.076 112 L CA 1.759 56.462 54.840 -0.228 0.000 0.755 112 L CB -1.752 40.170 42.059 -0.228 0.000 0.915 112 L HN 0.202 nan 8.230 nan 0.000 0.445 113 T N 0.386 114.658 114.554 -0.471 0.000 2.685 113 T HA -0.295 4.055 4.350 0.000 0.000 0.268 113 T C 1.718 176.044 174.700 -0.622 0.000 1.034 113 T CA 2.130 63.851 62.100 -0.631 0.000 1.149 113 T CB -0.157 68.061 68.868 -1.083 0.000 0.860 113 T HN 0.334 nan 8.240 nan 0.000 0.449 114 Q N 0.995 120.462 119.800 -0.555 0.000 2.045 114 Q HA -0.096 4.244 4.340 0.000 0.000 0.206 114 Q C 2.503 178.423 176.000 -0.134 0.000 0.991 114 Q CA 2.157 57.776 55.803 -0.307 0.000 0.851 114 Q CB -0.943 27.721 28.738 -0.123 0.000 0.911 114 Q HN 0.422 nan 8.270 nan 0.000 0.418 115 S N -1.463 114.189 115.700 -0.080 0.000 2.419 115 S HA -0.083 4.387 4.470 0.000 0.000 0.233 115 S C 1.731 176.389 174.600 0.097 0.000 1.016 115 S CA 0.993 59.225 58.200 0.053 0.000 0.974 115 S CB -0.211 63.048 63.200 0.100 0.000 0.786 115 S HN 0.301 nan 8.310 nan 0.000 0.492 116 V N 0.313 120.224 119.914 -0.005 0.000 2.515 116 V HA -0.150 3.970 4.120 0.000 0.000 0.250 116 V C 2.376 178.443 176.094 -0.045 0.000 1.058 116 V CA 1.589 63.883 62.300 -0.010 0.000 1.064 116 V CB -0.660 31.110 31.823 -0.088 0.000 0.675 116 V HN 0.638 nan 8.190 nan 0.000 0.461 117 C N -0.343 118.926 119.300 -0.053 0.000 2.467 117 C HA -0.030 4.430 4.460 0.000 0.000 0.279 117 C C 2.165 177.188 174.990 0.055 0.000 1.347 117 C CA 0.199 59.230 59.018 0.022 0.000 1.748 117 C CB -0.849 26.933 27.740 0.069 0.000 1.977 117 C HN 0.546 nan 8.230 nan 0.000 0.501 118 D N 0.638 121.056 120.400 0.031 0.000 2.378 118 D HA -0.006 4.634 4.640 0.000 0.000 0.227 118 D C 1.769 178.075 176.300 0.010 0.000 1.012 118 D CA 0.403 54.424 54.000 0.035 0.000 0.905 118 D CB -0.152 40.669 40.800 0.034 0.000 0.895 118 D HN 0.483 nan 8.370 nan 0.000 0.532 119 L N -0.128 121.084 121.223 -0.018 0.000 2.262 119 L HA 0.096 4.436 4.340 0.000 0.000 0.197 119 L C 2.091 179.058 176.870 0.160 0.000 1.073 119 L CA 0.550 55.361 54.840 -0.048 0.000 0.800 119 L CB -0.104 41.789 42.059 -0.276 0.000 0.987 119 L HN -0.067 nan 8.230 nan 0.000 0.470 120 A N 0.148 123.118 122.820 0.249 0.000 2.024 120 A HA -0.241 4.079 4.320 0.000 0.000 0.220 120 A C 2.102 179.858 177.584 0.286 0.000 1.164 120 A CA 1.532 53.773 52.037 0.339 0.000 0.643 120 A CB -0.873 18.309 19.000 0.303 0.000 0.806 120 A HN 0.546 nan 8.150 nan 0.000 0.451 121 L N -0.893 120.465 121.223 0.224 0.000 2.642 121 L HA -0.016 4.324 4.340 0.000 0.000 0.236 121 L C 1.196 178.117 176.870 0.085 0.000 1.169 121 L CA 0.588 55.545 54.840 0.196 0.000 0.851 121 L CB -0.184 41.929 42.059 0.090 0.000 0.968 121 L HN 0.261 nan 8.230 nan 0.000 0.453 122 R N 0.442 121.014 120.500 0.119 0.000 2.893 122 R HA 0.184 4.524 4.340 0.000 0.000 0.317 122 R C -0.642 175.674 176.300 0.027 0.000 1.239 122 R CA -0.387 55.723 56.100 0.016 0.000 1.128 122 R CB -0.129 30.176 30.300 0.009 0.000 1.377 122 R HN 0.243 nan 8.270 nan 0.000 0.583 123 F N -0.935 118.933 119.950 -0.136 0.000 2.440 123 F HA 0.819 5.346 4.527 -0.000 0.000 0.328 123 F C 0.462 176.196 175.800 -0.110 0.000 1.070 123 F CA -1.610 56.296 58.000 -0.156 0.000 1.011 123 F CB 0.986 39.874 39.000 -0.187 0.000 1.226 123 F HN 0.089 nan 8.300 nan 0.000 0.491 124 G N 1.516 110.306 108.800 -0.017 0.000 3.187 124 G HA2 0.308 4.268 3.960 0.000 0.000 0.682 124 G HA3 0.308 4.268 3.960 0.000 0.000 0.682 124 G C -1.734 173.125 174.900 -0.069 0.000 1.266 124 G CA -0.739 44.301 45.100 -0.101 0.000 0.902 124 G HN 1.228 nan 8.290 nan 0.000 0.589 125 E N 1.535 121.709 120.200 -0.044 0.000 2.234 125 E HA 0.857 5.207 4.350 0.000 0.000 0.266 125 E C 0.719 177.298 176.600 -0.034 0.000 0.877 125 E CA -0.629 55.751 56.400 -0.034 0.000 0.758 125 E CB 2.322 32.011 29.700 -0.018 0.000 1.170 125 E HN 1.731 nan 8.360 nan 0.000 0.415 126 G N 2.083 110.864 108.800 -0.033 0.000 4.426 126 G HA2 0.339 4.299 3.960 0.000 0.000 0.182 126 G HA3 0.339 4.299 3.960 0.000 0.000 0.182 126 G C -0.057 174.827 174.900 -0.026 0.000 1.373 126 G CA 0.119 45.203 45.100 -0.028 0.000 0.879 126 G HN 1.567 nan 8.290 nan 0.000 0.294 127 A N -0.640 122.161 122.820 -0.032 0.000 3.344 127 A HA 0.322 4.642 4.320 0.000 0.000 0.301 127 A C 0.487 178.056 177.584 -0.026 0.000 1.145 127 A CA 0.997 53.017 52.037 -0.028 0.000 0.709 127 A CB -1.532 17.455 19.000 -0.020 0.000 1.472 127 A HN 1.391 nan 8.150 nan 0.000 0.370 128 S N -0.463 115.218 115.700 -0.033 0.000 2.593 128 S HA 0.553 5.023 4.470 0.000 0.000 0.236 128 S C 1.388 175.972 174.600 -0.027 0.000 0.991 128 S CA 1.015 59.198 58.200 -0.028 0.000 0.963 128 S CB 0.576 63.756 63.200 -0.033 0.000 0.865 128 S HN 2.355 nan 8.310 nan 0.000 0.488 129 G N 1.516 110.300 108.800 -0.027 0.000 2.033 129 G HA2 -0.010 3.950 3.960 0.000 0.000 0.088 129 G HA3 -0.010 3.950 3.960 0.000 0.000 0.088 129 G C 0.154 175.039 174.900 -0.024 0.000 0.790 129 G CA 0.015 45.100 45.100 -0.024 0.000 1.131 129 G HN 0.277 nan 8.290 nan 0.000 0.361 130 E N 0.411 120.594 120.200 -0.029 0.000 4.160 130 E HA 0.393 4.743 4.350 0.000 0.000 0.567 130 E C -0.053 176.530 176.600 -0.028 0.000 0.435 130 E CA 1.123 57.507 56.400 -0.027 0.000 3.714 130 E CB 0.173 29.854 29.700 -0.031 0.000 2.058 130 E HN 0.363 nan 8.360 nan 0.000 0.333 131 E N -1.040 119.141 120.200 -0.032 0.000 3.538 131 E HA 0.104 4.454 4.350 0.000 0.000 0.363 131 E C -1.970 174.612 176.600 -0.031 0.000 1.052 131 E CA -0.147 56.235 56.400 -0.031 0.000 0.848 131 E CB 0.300 29.989 29.700 -0.020 0.000 1.255 131 E HN 0.407 nan 8.360 nan 0.000 0.483 132 R N 3.905 124.380 120.500 -0.040 0.000 2.607 132 R HA 0.474 4.814 4.340 0.000 0.000 0.278 132 R C -1.052 175.228 176.300 -0.034 0.000 1.637 132 R CA -1.003 55.074 56.100 -0.038 0.000 1.325 132 R CB 0.619 30.883 30.300 -0.059 0.000 1.211 132 R HN 0.238 nan 8.270 nan 0.000 0.565 133 L N 4.030 125.241 121.223 -0.019 0.000 2.485 133 L HA 0.377 4.717 4.340 0.000 0.000 0.279 133 L C -0.417 176.444 176.870 -0.016 0.000 1.124 133 L CA 0.738 55.569 54.840 -0.015 0.000 0.888 133 L CB 0.328 42.383 42.059 -0.006 0.000 1.217 133 L HN 0.902 nan 8.230 nan 0.000 0.464 134 M N 2.521 122.106 119.600 -0.026 0.000 2.439 134 M HA 0.006 4.486 4.480 0.000 0.000 0.209 134 M C 0.478 176.758 176.300 -0.034 0.000 0.906 134 M CA 0.053 55.326 55.300 -0.044 0.000 0.767 134 M CB 0.709 33.254 32.600 -0.091 0.000 2.350 134 M HN 0.536 nan 8.290 nan 0.000 0.455 135 S N 3.384 119.066 115.700 -0.029 0.000 2.354 135 S HA -0.067 4.403 4.470 0.000 0.000 0.219 135 S C 0.664 175.274 174.600 0.017 0.000 1.035 135 S CA 1.590 59.786 58.200 -0.007 0.000 1.037 135 S CB -0.335 62.859 63.200 -0.009 0.000 0.956 135 S HN 0.813 nan 8.310 nan 0.000 0.428 136 R N 1.521 121.996 120.500 -0.043 0.000 2.943 136 R HA 0.795 5.135 4.340 0.000 0.000 0.246 136 R C -3.442 172.688 176.300 -0.284 0.000 1.201 136 R CA -2.505 53.545 56.100 -0.084 0.000 1.056 136 R CB -1.213 29.044 30.300 -0.072 0.000 1.243 136 R HN 0.054 nan 8.270 nan 0.000 0.498 137 P HA 0.130 nan 4.420 nan 0.000 0.272 137 P C -0.871 176.220 177.300 -0.348 0.000 1.223 137 P CA -0.170 62.556 63.100 -0.623 0.000 0.784 137 P CB 0.256 31.578 31.700 -0.630 0.000 0.923 138 F N 0.392 120.233 119.950 -0.182 0.000 2.459 138 F HA 0.343 4.870 4.527 -0.000 0.000 0.346 138 F C 1.743 177.494 175.800 -0.082 0.000 1.128 138 F CA 0.527 58.469 58.000 -0.095 0.000 1.268 138 F CB -0.008 38.948 39.000 -0.073 0.000 1.161 138 F HN 0.279 nan 8.300 nan 0.000 0.583 139 G N 1.915 110.821 108.800 0.176 0.000 4.126 139 G HA2 0.479 4.439 3.960 0.000 0.000 0.282 139 G HA3 0.479 4.439 3.960 0.000 0.000 0.282 139 G C -1.234 173.712 174.900 0.076 0.000 1.221 139 G CA -0.248 44.905 45.100 0.089 0.000 1.527 139 G HN 0.598 nan 8.290 nan 0.000 0.612 140 V N -0.477 119.481 119.914 0.075 0.000 3.236 140 V HA 0.816 4.936 4.120 0.000 0.000 0.287 140 V C -1.318 174.803 176.094 0.044 0.000 1.491 140 V CA -0.202 62.123 62.300 0.041 0.000 1.037 140 V CB 1.916 33.740 31.823 0.003 0.000 1.160 140 V HN 0.876 nan 8.190 nan 0.000 0.453 141 A N 4.512 127.367 122.820 0.058 0.000 2.387 141 A HA 1.026 5.346 4.320 0.000 0.000 0.303 141 A C -1.533 176.097 177.584 0.077 0.000 1.145 141 A CA -0.777 51.327 52.037 0.111 0.000 0.801 141 A CB 1.836 20.983 19.000 0.245 0.000 1.342 141 A HN 0.994 nan 8.150 nan 0.000 0.440 142 L N -0.049 121.252 121.223 0.129 0.000 2.409 142 L HA 0.517 4.857 4.340 0.000 0.000 0.262 142 L C -1.316 175.604 176.870 0.084 0.000 0.992 142 L CA -0.399 54.477 54.840 0.060 0.000 0.817 142 L CB 2.177 44.239 42.059 0.005 0.000 1.350 142 L HN 0.580 nan 8.230 nan 0.000 0.411 143 L N 4.104 125.334 121.223 0.012 0.000 2.318 143 L HA 0.513 4.853 4.340 0.000 0.000 0.277 143 L C -0.759 176.120 176.870 0.014 0.000 1.008 143 L CA -0.225 54.616 54.840 0.002 0.000 0.846 143 L CB 1.545 43.574 42.059 -0.050 0.000 1.220 143 L HN 0.455 nan 8.230 nan 0.000 0.423 144 I N 3.485 124.093 120.570 0.062 0.000 2.330 144 I HA 0.406 4.576 4.170 0.000 0.000 0.286 144 I C 0.370 176.549 176.117 0.103 0.000 1.025 144 I CA -0.155 61.161 61.300 0.027 0.000 1.197 144 I CB 1.481 39.469 38.000 -0.019 0.000 1.358 144 I HN 0.569 nan 8.210 nan 0.000 0.467 145 A N 5.147 128.000 122.820 0.055 0.000 2.276 145 A HA 0.887 5.207 4.320 0.000 0.000 0.316 145 A C 0.194 177.849 177.584 0.118 0.000 1.229 145 A CA -0.199 51.913 52.037 0.125 0.000 0.851 145 A CB 0.868 19.953 19.000 0.142 0.000 1.165 145 A HN 0.800 nan 8.150 nan 0.000 0.513 146 G N 0.479 109.398 108.800 0.198 0.000 2.815 146 G HA2 0.625 4.585 3.960 0.000 0.000 0.305 146 G HA3 0.625 4.585 3.960 0.000 0.000 0.305 146 G C -1.444 173.685 174.900 0.382 0.000 1.277 146 G CA -0.301 44.920 45.100 0.202 0.000 0.795 146 G HN 1.161 nan 8.290 nan 0.000 0.528 147 H N 0.466 119.683 119.070 0.244 0.000 3.151 147 H HA 0.373 4.929 4.556 0.000 0.000 0.333 147 H C -2.031 173.397 175.328 0.167 0.000 1.093 147 H CA -0.340 55.833 56.048 0.208 0.000 1.342 147 H CB 2.157 32.066 29.762 0.244 0.000 1.983 147 H HN 0.790 nan 8.280 nan 0.000 0.503 148 D N 2.453 122.564 120.400 -0.481 0.000 2.596 148 D HA 0.327 4.967 4.640 0.000 0.000 0.234 148 D C 0.387 176.439 176.300 -0.414 0.000 1.181 148 D CA -0.291 53.556 54.000 -0.256 0.000 0.856 148 D CB 1.756 42.516 40.800 -0.067 0.000 1.498 148 D HN 0.465 nan 8.370 nan 0.000 0.446 149 A N 0.887 123.609 122.820 -0.163 0.000 2.131 149 A HA -0.188 4.132 4.320 0.000 0.000 0.220 149 A C 1.271 178.793 177.584 -0.102 0.000 1.158 149 A CA 1.543 53.520 52.037 -0.100 0.000 0.665 149 A CB -0.377 18.606 19.000 -0.028 0.000 0.795 149 A HN 0.583 nan 8.150 nan 0.000 0.460 150 D N -0.564 119.773 120.400 -0.105 0.000 2.269 150 D HA -0.019 4.621 4.640 0.000 0.000 0.220 150 D C 0.340 176.599 176.300 -0.067 0.000 0.962 150 D CA 0.876 54.836 54.000 -0.067 0.000 0.884 150 D CB -0.110 40.664 40.800 -0.043 0.000 1.023 150 D HN 0.356 nan 8.370 nan 0.000 0.484 151 D N -0.128 120.221 120.400 -0.085 0.000 2.535 151 D HA 0.275 4.915 4.640 0.000 0.000 0.229 151 D C 1.192 177.431 176.300 -0.102 0.000 1.238 151 D CA 0.110 54.078 54.000 -0.054 0.000 0.824 151 D CB 1.700 42.509 40.800 0.016 0.000 1.045 151 D HN 0.136 nan 8.370 nan 0.000 0.500 152 G N 1.273 109.914 108.800 -0.265 0.000 2.578 152 G HA2 -0.334 3.626 3.960 0.000 0.000 0.275 152 G HA3 -0.334 3.626 3.960 0.000 0.000 0.275 152 G C -0.426 174.297 174.900 -0.296 0.000 1.271 152 G CA -0.526 44.320 45.100 -0.423 0.000 0.941 152 G HN 0.224 nan 8.290 nan 0.000 0.564 153 Y N 2.929 123.301 120.300 0.120 0.000 2.650 153 Y HA 0.377 4.927 4.550 0.000 0.000 0.342 153 Y C 1.418 177.389 175.900 0.118 0.000 1.110 153 Y CA 0.591 58.798 58.100 0.178 0.000 1.438 153 Y CB 0.069 38.652 38.460 0.205 0.000 1.181 153 Y HN 0.484 nan 8.280 nan 0.000 0.526 154 Q N 3.000 122.973 119.800 0.287 0.000 2.351 154 Q HA 0.752 5.092 4.340 0.000 0.000 0.273 154 Q C -1.528 174.600 176.000 0.215 0.000 1.077 154 Q CA -1.452 54.479 55.803 0.213 0.000 0.843 154 Q CB 2.893 31.850 28.738 0.365 0.000 1.367 154 Q HN 0.557 nan 8.270 nan 0.000 0.449 155 L N 1.245 122.484 121.223 0.027 0.000 2.439 155 L HA 0.597 4.937 4.340 0.000 0.000 0.270 155 L C -2.002 174.834 176.870 -0.056 0.000 0.972 155 L CA -0.251 54.635 54.840 0.077 0.000 0.836 155 L CB 1.317 43.392 42.059 0.027 0.000 1.255 155 L HN 0.551 nan 8.230 nan 0.000 0.404 156 F N 2.812 122.827 119.950 0.109 0.000 2.556 156 F HA 0.509 5.037 4.527 0.000 0.000 0.327 156 F C -0.208 175.692 175.800 0.166 0.000 1.059 156 F CA -0.502 57.606 58.000 0.180 0.000 0.953 156 F CB 1.649 40.726 39.000 0.128 0.000 1.227 156 F HN 0.516 nan 8.300 nan 0.000 0.478 157 H N 0.873 120.127 119.070 0.307 0.000 2.708 157 H HA 0.738 5.294 4.556 0.000 0.000 0.320 157 H C -1.374 174.096 175.328 0.236 0.000 0.991 157 H CA -0.908 55.222 56.048 0.137 0.000 1.243 157 H CB 1.054 30.788 29.762 -0.047 0.000 1.446 157 H HN 0.799 nan 8.280 nan 0.000 0.502 158 A N 4.785 127.754 122.820 0.248 0.000 2.292 158 A HA 0.349 4.669 4.320 0.000 0.000 0.319 158 A C -0.386 177.171 177.584 -0.044 0.000 1.206 158 A CA -0.626 51.455 52.037 0.074 0.000 0.835 158 A CB 1.120 20.138 19.000 0.030 0.000 1.164 158 A HN 0.856 nan 8.150 nan 0.000 0.505 159 E N 2.097 122.242 120.200 -0.092 0.000 2.256 159 E HA 0.519 4.869 4.350 0.000 0.000 0.267 159 E C -2.157 174.439 176.600 -0.007 0.000 0.892 159 E CA -1.970 54.377 56.400 -0.089 0.000 0.775 159 E CB 2.090 31.693 29.700 -0.161 0.000 1.207 159 E HN 0.322 nan 8.360 nan 0.000 0.420 160 P HA -0.133 nan 4.420 nan 0.000 0.225 160 P C 0.869 178.131 177.300 -0.062 0.000 1.148 160 P CA 1.001 64.099 63.100 -0.003 0.000 0.779 160 P CB 0.190 31.875 31.700 -0.027 0.000 0.780 161 S N -1.342 114.333 115.700 -0.041 0.000 2.383 161 S HA -0.060 4.410 4.470 0.000 0.000 0.229 161 S C 1.863 176.497 174.600 0.056 0.000 1.030 161 S CA 1.531 59.720 58.200 -0.018 0.000 1.002 161 S CB -1.360 61.832 63.200 -0.013 0.000 0.829 161 S HN 0.287 nan 8.310 nan 0.000 0.467 162 G N 0.249 109.087 108.800 0.062 0.000 2.260 162 G HA2 -0.104 3.856 3.960 0.000 0.000 0.179 162 G HA3 -0.104 3.856 3.960 0.000 0.000 0.179 162 G C 0.216 175.179 174.900 0.105 0.000 1.002 162 G CA 0.177 45.342 45.100 0.108 0.000 0.677 162 G HN 1.178 nan 8.290 nan 0.000 0.486 163 T N -0.786 113.796 114.554 0.046 0.000 2.937 163 T HA 0.894 5.244 4.350 0.000 0.000 0.283 163 T C -0.354 174.383 174.700 0.062 0.000 1.012 163 T CA -0.281 61.802 62.100 -0.028 0.000 0.997 163 T CB 2.380 71.117 68.868 -0.219 0.000 1.136 163 T HN 1.579 nan 8.240 nan 0.000 0.551 164 F N -1.958 117.869 119.950 -0.205 0.000 2.719 164 F HA 0.756 5.283 4.527 0.000 0.000 0.309 164 F C -2.224 173.510 175.800 -0.110 0.000 1.138 164 F CA -1.825 56.120 58.000 -0.091 0.000 0.943 164 F CB 0.797 39.838 39.000 0.069 0.000 1.304 164 F HN 0.660 nan 8.300 nan 0.000 0.445 165 Y N 0.562 121.048 120.300 0.310 0.000 2.602 165 Y HA 0.670 5.220 4.550 0.000 0.000 0.342 165 Y C -0.262 175.828 175.900 0.317 0.000 1.029 165 Y CA -1.195 57.030 58.100 0.209 0.000 1.080 165 Y CB 2.003 40.598 38.460 0.225 0.000 1.284 165 Y HN 0.817 nan 8.280 nan 0.000 0.485 166 R N 1.051 121.656 120.500 0.174 0.000 2.474 166 R HA 0.523 4.863 4.340 0.000 0.000 0.295 166 R C -1.911 174.342 176.300 -0.078 0.000 0.980 166 R CA -0.304 55.636 56.100 -0.266 0.000 0.934 166 R CB 0.811 30.774 30.300 -0.562 0.000 1.101 166 R HN 0.799 nan 8.270 nan 0.000 0.469 167 Y N 1.072 121.198 120.300 -0.290 0.000 2.633 167 Y HA 0.289 4.839 4.550 0.000 0.000 0.339 167 Y C 0.866 176.562 175.900 -0.339 0.000 1.045 167 Y CA -0.818 57.126 58.100 -0.260 0.000 1.098 167 Y CB 2.513 40.859 38.460 -0.189 0.000 1.296 167 Y HN 0.664 nan 8.280 nan 0.000 0.494 168 N N 0.350 118.841 118.700 -0.349 0.000 2.415 168 N HA 0.374 5.114 4.740 0.000 0.000 0.174 168 N C -0.742 174.391 175.510 -0.629 0.000 1.048 168 N CA 0.279 52.896 53.050 -0.723 0.000 0.895 168 N CB 0.704 38.249 38.487 -1.570 0.000 1.036 168 N HN 0.500 nan 8.380 nan 0.000 0.449 169 A N 0.852 123.469 122.820 -0.339 0.000 2.582 169 A HA 0.623 4.943 4.320 0.000 0.000 0.297 169 A C -1.655 175.919 177.584 -0.018 0.000 1.059 169 A CA -0.523 51.418 52.037 -0.160 0.000 0.705 169 A CB 1.842 20.754 19.000 -0.147 0.000 1.279 169 A HN 0.008 nan 8.150 nan 0.000 0.404 170 K N 0.212 120.553 120.400 -0.098 0.000 2.597 170 K HA 0.863 5.183 4.320 0.000 0.000 0.282 170 K C -1.527 174.945 176.600 -0.214 0.000 0.975 170 K CA 0.477 56.630 56.287 -0.224 0.000 0.867 170 K CB 1.974 34.067 32.500 -0.679 0.000 1.465 170 K HN 2.070 nan 8.250 nan 0.000 0.417 171 A N 3.065 125.753 122.820 -0.220 0.000 2.449 171 A HA 0.840 5.160 4.320 0.000 0.000 0.302 171 A C -1.021 176.439 177.584 -0.206 0.000 1.048 171 A CA -0.721 51.215 52.037 -0.170 0.000 0.708 171 A CB 0.477 19.422 19.000 -0.092 0.000 1.274 171 A HN 0.776 nan 8.150 nan 0.000 0.410 172 I N -0.980 119.483 120.570 -0.179 0.000 2.934 172 I HA 0.974 5.144 4.170 0.000 0.000 0.306 172 I C 0.319 176.391 176.117 -0.073 0.000 1.110 172 I CA -0.399 60.811 61.300 -0.151 0.000 1.019 172 I CB 2.185 40.066 38.000 -0.199 0.000 1.227 172 I HN 1.842 nan 8.210 nan 0.000 0.434 173 G N 2.615 111.392 108.800 -0.038 0.000 2.566 173 G HA2 -0.087 3.873 3.960 0.000 0.000 0.599 173 G HA3 -0.087 3.873 3.960 0.000 0.000 0.599 173 G C -0.306 174.588 174.900 -0.012 0.000 1.292 173 G CA -0.374 44.715 45.100 -0.018 0.000 0.922 173 G HN 1.549 nan 8.290 nan 0.000 0.514 174 S N -0.094 115.602 115.700 -0.006 0.000 2.670 174 S HA 0.511 4.981 4.470 0.000 0.000 0.328 174 S C 1.383 175.979 174.600 -0.007 0.000 1.179 174 S CA 0.996 59.194 58.200 -0.003 0.000 1.194 174 S CB 0.287 63.486 63.200 -0.001 0.000 1.359 174 S HN 2.714 nan 8.310 nan 0.000 0.555 175 G N 2.062 110.858 108.800 -0.007 0.000 2.902 175 G HA2 -0.201 3.759 3.960 0.000 0.000 0.215 175 G HA3 -0.201 3.759 3.960 0.000 0.000 0.215 175 G C 0.848 175.740 174.900 -0.013 0.000 0.976 175 G CA 0.082 45.177 45.100 -0.009 0.000 0.794 175 G HN 1.174 nan 8.290 nan 0.000 0.557 176 S N 0.315 116.005 115.700 -0.017 0.000 2.507 176 S HA 0.018 4.488 4.470 0.000 0.000 0.235 176 S C 1.693 176.287 174.600 -0.010 0.000 0.988 176 S CA 1.756 59.940 58.200 -0.026 0.000 0.944 176 S CB 0.286 63.465 63.200 -0.036 0.000 0.762 176 S HN 0.439 nan 8.310 nan 0.000 0.526 177 E N 2.406 122.606 120.200 -0.000 0.000 2.005 177 E HA 0.076 4.426 4.350 0.000 0.000 0.191 177 E C 2.189 178.793 176.600 0.007 0.000 0.987 177 E CA 1.680 58.084 56.400 0.007 0.000 0.814 177 E CB -1.248 28.458 29.700 0.010 0.000 0.772 177 E HN 0.451 nan 8.360 nan 0.000 0.453 178 G N 0.063 108.865 108.800 0.004 0.000 2.403 178 G HA2 -0.111 3.849 3.960 0.000 0.000 0.216 178 G HA3 -0.111 3.849 3.960 0.000 0.000 0.216 178 G C 1.681 176.583 174.900 0.004 0.000 1.154 178 G CA 0.943 46.046 45.100 0.005 0.000 0.784 178 G HN 0.442 nan 8.290 nan 0.000 0.538 179 A N 0.138 122.956 122.820 -0.002 0.000 1.883 179 A HA -0.102 4.218 4.320 0.000 0.000 0.217 179 A C 2.331 179.916 177.584 0.001 0.000 1.186 179 A CA 1.906 53.940 52.037 -0.005 0.000 0.624 179 A CB -0.437 18.553 19.000 -0.018 0.000 0.822 179 A HN 0.288 nan 8.150 nan 0.000 0.444 180 Q N -0.594 119.206 119.800 -0.001 0.000 2.226 180 Q HA -0.108 4.232 4.340 0.000 0.000 0.204 180 Q C 2.348 178.362 176.000 0.024 0.000 0.975 180 Q CA 1.430 57.239 55.803 0.010 0.000 0.866 180 Q CB -0.577 28.167 28.738 0.009 0.000 0.915 180 Q HN 0.666 nan 8.270 nan 0.000 0.440 181 A N 0.635 123.468 122.820 0.020 0.000 1.841 181 A HA -0.213 4.107 4.320 0.000 0.000 0.214 181 A C 2.066 179.669 177.584 0.031 0.000 1.195 181 A CA 1.762 53.813 52.037 0.024 0.000 0.611 181 A CB -0.589 18.422 19.000 0.019 0.000 0.835 181 A HN 0.361 nan 8.150 nan 0.000 0.443 182 E N 0.252 120.468 120.200 0.027 0.000 2.070 182 E HA -0.189 4.161 4.350 0.000 0.000 0.197 182 E C 1.810 178.440 176.600 0.049 0.000 1.004 182 E CA 1.586 58.005 56.400 0.032 0.000 0.805 182 E CB -0.476 29.237 29.700 0.022 0.000 0.744 182 E HN 0.542 nan 8.360 nan 0.000 0.451 183 L N 0.057 121.312 121.223 0.053 0.000 2.191 183 L HA -0.141 4.199 4.340 0.000 0.000 0.212 183 L C 2.312 179.253 176.870 0.119 0.000 1.103 183 L CA 0.334 55.225 54.840 0.085 0.000 0.769 183 L CB -0.352 41.746 42.059 0.065 0.000 0.908 183 L HN 0.338 nan 8.230 nan 0.000 0.438 184 L N 0.099 121.374 121.223 0.087 0.000 2.141 184 L HA -0.139 4.201 4.340 0.000 0.000 0.209 184 L C 1.471 178.404 176.870 0.105 0.000 1.094 184 L CA 1.749 56.643 54.840 0.091 0.000 0.763 184 L CB -0.806 41.286 42.059 0.055 0.000 0.908 184 L HN 0.408 nan 8.230 nan 0.000 0.437 185 N N -0.564 118.187 118.700 0.086 0.000 2.279 185 N HA 0.038 4.778 4.740 0.000 0.000 0.226 185 N C 0.661 176.218 175.510 0.079 0.000 1.126 185 N CA 0.073 53.168 53.050 0.074 0.000 0.846 185 N CB 0.954 39.470 38.487 0.049 0.000 1.050 185 N HN 0.406 nan 8.380 nan 0.000 0.502 186 E N -0.698 119.566 120.200 0.107 0.000 2.940 186 E HA 0.014 4.364 4.350 0.000 0.000 0.203 186 E C 0.041 176.681 176.600 0.067 0.000 0.995 186 E CA -0.277 56.173 56.400 0.084 0.000 1.396 186 E CB 0.203 29.943 29.700 0.066 0.000 1.310 186 E HN 0.172 nan 8.360 nan 0.000 0.613 187 W N 4.452 125.742 121.300 -0.017 0.000 2.314 187 W HA -0.015 4.645 4.660 0.000 0.000 0.339 187 W C -0.085 176.440 176.519 0.011 0.000 1.293 187 W CA 1.238 58.547 57.345 -0.061 0.000 1.288 187 W CB 0.150 29.590 29.460 -0.033 0.000 1.186 187 W HN 0.147 nan 8.180 nan 0.000 0.566 188 H N 1.308 119.440 119.070 -1.564 0.000 3.087 188 H HA 0.274 4.830 4.556 0.000 0.000 0.348 188 H C 0.714 175.132 175.328 -1.516 0.000 1.092 188 H CA -0.692 54.524 56.048 -1.387 0.000 1.285 188 H CB 0.708 30.133 29.762 -0.561 0.000 1.875 188 H HN 0.251 nan 8.280 nan 0.000 0.512 189 S N 1.954 117.002 115.700 -1.086 0.000 2.434 189 S HA -0.234 4.236 4.470 0.000 0.000 0.243 189 S C 0.791 175.347 174.600 -0.072 0.000 1.045 189 S CA 1.530 59.551 58.200 -0.298 0.000 1.019 189 S CB -0.572 62.644 63.200 0.027 0.000 0.811 189 S HN 0.565 nan 8.310 nan 0.000 0.485 190 S N 1.524 117.251 115.700 0.045 0.000 2.738 190 S HA 0.483 4.953 4.470 0.000 0.000 0.227 190 S C -0.214 174.460 174.600 0.123 0.000 1.311 190 S CA -0.480 57.774 58.200 0.091 0.000 1.249 190 S CB -0.243 62.987 63.200 0.050 0.000 1.030 190 S HN 0.348 nan 8.310 nan 0.000 0.512 191 L N 2.467 123.621 121.223 -0.116 0.000 2.312 191 L HA 0.411 4.751 4.340 0.000 0.000 0.281 191 L C 1.091 177.930 176.870 -0.052 0.000 1.070 191 L CA -0.457 54.259 54.840 -0.206 0.000 0.805 191 L CB 1.389 43.186 42.059 -0.437 0.000 1.174 191 L HN 0.301 nan 8.230 nan 0.000 0.434 192 T N -0.319 114.221 114.554 -0.023 0.000 2.847 192 T HA 0.189 4.539 4.350 0.000 0.000 0.279 192 T C 0.904 175.597 174.700 -0.011 0.000 0.984 192 T CA -0.677 61.423 62.100 0.000 0.000 0.988 192 T CB 1.128 70.002 68.868 0.010 0.000 1.040 192 T HN 0.465 nan 8.240 nan 0.000 0.528 193 L N 0.939 122.160 121.223 -0.002 0.000 2.017 193 L HA 0.084 4.424 4.340 0.000 0.000 0.208 193 L C 2.537 179.405 176.870 -0.003 0.000 1.073 193 L CA 1.840 56.675 54.840 -0.007 0.000 0.745 193 L CB -0.780 41.278 42.059 -0.002 0.000 0.894 193 L HN 0.760 nan 8.230 nan 0.000 0.432 194 K N -0.345 120.059 120.400 0.007 0.000 2.209 194 K HA -0.136 4.184 4.320 0.000 0.000 0.204 194 K C 1.953 178.547 176.600 -0.010 0.000 1.048 194 K CA 1.453 57.744 56.287 0.007 0.000 0.940 194 K CB -0.157 32.351 32.500 0.014 0.000 0.729 194 K HN 0.444 nan 8.250 nan 0.000 0.451 195 E N 0.303 120.493 120.200 -0.016 0.000 2.072 195 E HA -0.129 4.221 4.350 0.000 0.000 0.191 195 E C 2.099 178.674 176.600 -0.040 0.000 0.985 195 E CA 1.024 57.408 56.400 -0.027 0.000 0.801 195 E CB -0.111 29.567 29.700 -0.036 0.000 0.750 195 E HN 0.362 nan 8.360 nan 0.000 0.452 196 A N 1.388 124.183 122.820 -0.042 0.000 1.969 196 A HA -0.212 4.108 4.320 0.000 0.000 0.218 196 A C 1.879 179.437 177.584 -0.044 0.000 1.169 196 A CA 1.258 53.275 52.037 -0.033 0.000 0.635 196 A CB -0.338 18.657 19.000 -0.009 0.000 0.810 196 A HN 0.155 nan 8.150 nan 0.000 0.445 197 E N -0.560 119.604 120.200 -0.059 0.000 2.077 197 E HA -0.175 4.175 4.350 0.000 0.000 0.193 197 E C 1.565 178.117 176.600 -0.080 0.000 0.989 197 E CA 1.197 57.537 56.400 -0.100 0.000 0.800 197 E CB -0.207 29.427 29.700 -0.111 0.000 0.746 197 E HN 0.464 nan 8.360 nan 0.000 0.452 198 L N 0.363 121.555 121.223 -0.051 0.000 2.291 198 L HA -0.103 4.237 4.340 0.000 0.000 0.214 198 L C 2.004 178.855 176.870 -0.032 0.000 1.120 198 L CA 0.793 55.610 54.840 -0.038 0.000 0.799 198 L CB -0.423 41.621 42.059 -0.024 0.000 0.925 198 L HN 0.184 nan 8.230 nan 0.000 0.446 199 L N -1.348 119.856 121.223 -0.031 0.000 2.068 199 L HA -0.019 4.321 4.340 0.000 0.000 0.204 199 L C 2.337 179.195 176.870 -0.020 0.000 1.076 199 L CA 1.524 56.353 54.840 -0.019 0.000 0.753 199 L CB -0.632 41.418 42.059 -0.014 0.000 0.910 199 L HN 0.005 nan 8.230 nan 0.000 0.439 200 V N -0.301 119.594 119.914 -0.032 0.000 2.343 200 V HA -0.261 3.859 4.120 0.000 0.000 0.247 200 V C 2.603 178.671 176.094 -0.044 0.000 1.051 200 V CA 1.617 63.894 62.300 -0.038 0.000 1.036 200 V CB -0.662 31.126 31.823 -0.058 0.000 0.654 200 V HN 0.400 nan 8.190 nan 0.000 0.451 201 L N -0.077 121.113 121.223 -0.055 0.000 2.083 201 L HA -0.162 4.178 4.340 0.000 0.000 0.209 201 L C 2.376 179.226 176.870 -0.033 0.000 1.083 201 L CA 1.916 56.725 54.840 -0.051 0.000 0.752 201 L CB -0.794 41.229 42.059 -0.059 0.000 0.899 201 L HN 0.261 nan 8.230 nan 0.000 0.433 202 K N -0.621 119.764 120.400 -0.026 0.000 2.031 202 K HA -0.092 4.228 4.320 0.000 0.000 0.205 202 K C 2.116 178.709 176.600 -0.012 0.000 1.049 202 K CA 1.322 57.599 56.287 -0.016 0.000 0.939 202 K CB -0.118 32.376 32.500 -0.011 0.000 0.717 202 K HN 0.282 nan 8.250 nan 0.000 0.438 203 I N 1.426 121.989 120.570 -0.011 0.000 2.361 203 I HA -0.291 3.879 4.170 0.000 0.000 0.251 203 I C 2.112 178.222 176.117 -0.013 0.000 1.133 203 I CA 0.848 62.143 61.300 -0.008 0.000 1.413 203 I CB -0.167 37.830 38.000 -0.005 0.000 1.073 203 I HN 0.194 nan 8.210 nan 0.000 0.424 204 L N 0.665 121.877 121.223 -0.019 0.000 1.948 204 L HA -0.249 4.091 4.340 0.000 0.000 0.212 204 L C 2.668 179.529 176.870 -0.015 0.000 1.074 204 L CA 1.576 56.404 54.840 -0.020 0.000 0.753 204 L CB -0.797 41.246 42.059 -0.026 0.000 0.888 204 L HN 0.184 nan 8.230 nan 0.000 0.432 205 K N 0.096 120.487 120.400 -0.016 0.000 2.097 205 K HA -0.358 3.962 4.320 0.000 0.000 0.214 205 K C 2.073 178.668 176.600 -0.008 0.000 1.052 205 K CA 2.352 58.632 56.287 -0.012 0.000 0.932 205 K CB -0.232 32.261 32.500 -0.012 0.000 0.716 205 K HN 0.305 nan 8.250 nan 0.000 0.455 206 Q N 0.316 120.111 119.800 -0.007 0.000 1.857 206 Q HA -0.164 4.176 4.340 0.000 0.000 0.237 206 Q C 1.768 177.766 176.000 -0.004 0.000 1.004 206 Q CA 2.629 58.430 55.803 -0.004 0.000 0.881 206 Q CB -0.158 28.579 28.738 -0.003 0.000 0.946 206 Q HN 0.375 nan 8.270 nan 0.000 0.421 207 V N -0.753 119.158 119.914 -0.005 0.000 3.611 207 V HA 0.032 4.152 4.120 0.000 0.000 0.281 207 V C 1.432 177.522 176.094 -0.007 0.000 1.247 207 V CA 0.487 62.784 62.300 -0.005 0.000 1.198 207 V CB -0.824 30.997 31.823 -0.005 0.000 0.977 207 V HN 0.408 nan 8.190 nan 0.000 0.445 208 M N 0.000 119.596 119.600 -0.008 0.000 1.865 208 M HA 0.325 4.805 4.480 0.000 0.000 0.180 208 M C 1.546 177.842 176.300 -0.006 0.000 1.415 208 M CA 1.814 57.109 55.300 -0.008 0.000 1.128 208 M CB 0.518 33.112 32.600 -0.010 0.000 0.843 208 M HN 0.469 nan 8.290 nan 0.000 0.465 209 E N -0.925 119.271 120.200 -0.006 0.000 2.591 209 E HA 0.051 4.401 4.350 0.000 0.000 0.291 209 E C -0.856 175.742 176.600 -0.004 0.000 1.087 209 E CA -0.096 56.301 56.400 -0.004 0.000 2.155 209 E CB -0.083 29.614 29.700 -0.004 0.000 2.207 209 E HN 0.429 nan 8.360 nan 0.000 1.123 210 E N 1.596 121.794 120.200 -0.004 0.000 2.442 210 E HA 0.087 4.437 4.350 0.000 0.000 0.260 210 E C -0.157 176.441 176.600 -0.004 0.000 1.148 210 E CA -0.084 56.314 56.400 -0.004 0.000 0.976 210 E CB 0.186 29.884 29.700 -0.003 0.000 0.967 210 E HN 0.075 nan 8.360 nan 0.000 0.454 211 K N 1.169 121.566 120.400 -0.004 0.000 2.453 211 K HA -0.030 4.290 4.320 0.000 0.000 0.280 211 K C -0.386 176.211 176.600 -0.005 0.000 1.045 211 K CA -0.079 56.206 56.287 -0.004 0.000 1.059 211 K CB -0.080 32.418 32.500 -0.003 0.000 0.901 211 K HN 0.297 nan 8.250 nan 0.000 0.475 212 L N 5.911 127.130 121.223 -0.007 0.000 2.536 212 L HA 0.137 4.477 4.340 0.000 0.000 0.282 212 L C -0.920 175.945 176.870 -0.008 0.000 1.147 212 L CA 0.412 55.246 54.840 -0.009 0.000 0.936 212 L CB -0.667 41.385 42.059 -0.012 0.000 1.279 212 L HN 0.749 nan 8.230 nan 0.000 0.461 213 D N 2.377 122.773 120.400 -0.007 0.000 2.299 213 D HA 0.199 4.839 4.640 0.000 0.000 0.243 213 D C 0.197 176.493 176.300 -0.006 0.000 0.982 213 D CA -0.700 53.297 54.000 -0.005 0.000 0.924 213 D CB 0.757 41.555 40.800 -0.003 0.000 1.238 213 D HN 0.436 nan 8.370 nan 0.000 0.484 214 E N 0.674 120.872 120.200 -0.004 0.000 2.385 214 E HA -0.095 4.255 4.350 0.000 0.000 0.201 214 E C -0.656 175.945 176.600 0.001 0.000 1.250 214 E CA 0.308 56.706 56.400 -0.002 0.000 1.104 214 E CB -0.985 28.717 29.700 0.003 0.000 1.174 214 E HN 0.624 nan 8.360 nan 0.000 0.461 215 N N 0.167 118.867 118.700 -0.001 0.000 2.380 215 N HA -0.031 4.709 4.740 0.000 0.000 0.227 215 N C 0.652 176.162 175.510 0.000 0.000 1.139 215 N CA 0.447 53.497 53.050 0.001 0.000 0.843 215 N CB 0.254 38.742 38.487 0.001 0.000 1.327 215 N HN 0.182 nan 8.380 nan 0.000 0.470 216 N N 0.773 119.472 118.700 -0.003 0.000 2.230 216 N HA 0.224 4.964 4.740 0.000 0.000 0.202 216 N C -0.674 174.832 175.510 -0.007 0.000 1.119 216 N CA -0.175 52.873 53.050 -0.004 0.000 0.851 216 N CB 0.840 39.324 38.487 -0.004 0.000 0.990 216 N HN -0.028 nan 8.380 nan 0.000 0.497 217 A N 0.125 122.940 122.820 -0.009 0.000 2.381 217 A HA 0.588 4.908 4.320 0.000 0.000 0.299 217 A C -1.224 176.351 177.584 -0.016 0.000 1.049 217 A CA -0.678 51.350 52.037 -0.016 0.000 0.715 217 A CB 1.343 20.329 19.000 -0.023 0.000 1.222 217 A HN 0.285 nan 8.150 nan 0.000 0.428 218 Q N 1.598 121.388 119.800 -0.017 0.000 2.342 218 Q HA 0.767 5.107 4.340 0.000 0.000 0.267 218 Q C -1.973 174.004 176.000 -0.038 0.000 1.038 218 Q CA -0.624 55.172 55.803 -0.011 0.000 0.832 218 Q CB 1.713 30.457 28.738 0.010 0.000 1.323 218 Q HN 0.683 nan 8.270 nan 0.000 0.448 219 L N 2.692 123.879 121.223 -0.060 0.000 2.431 219 L HA 0.745 5.085 4.340 0.000 0.000 0.266 219 L C -1.356 175.422 176.870 -0.154 0.000 0.978 219 L CA 0.100 54.838 54.840 -0.170 0.000 0.822 219 L CB 2.317 44.190 42.059 -0.311 0.000 1.310 219 L HN 0.901 nan 8.230 nan 0.000 0.409 220 S N 2.928 118.541 115.700 -0.144 0.000 2.671 220 S HA 0.953 5.423 4.470 0.000 0.000 0.277 220 S C -0.714 173.911 174.600 0.042 0.000 1.165 220 S CA -0.187 58.033 58.200 0.034 0.000 0.822 220 S CB 1.441 64.612 63.200 -0.048 0.000 1.150 220 S HN 1.488 nan 8.310 nan 0.000 0.479 221 C N 0.602 119.968 119.300 0.109 0.000 3.312 221 C HA 0.855 5.315 4.460 0.000 0.000 0.332 221 C C -1.449 173.559 174.990 0.030 0.000 1.340 221 C CA -0.767 58.327 59.018 0.127 0.000 1.265 221 C CB 0.305 28.195 27.740 0.251 0.000 1.563 221 C HN 1.340 nan 8.230 nan 0.000 0.471 222 I N 2.520 123.158 120.570 0.114 0.000 2.686 222 I HA 0.810 4.980 4.170 0.000 0.000 0.295 222 I C -0.477 175.684 176.117 0.072 0.000 1.114 222 I CA 0.146 61.542 61.300 0.161 0.000 1.038 222 I CB 2.428 40.642 38.000 0.356 0.000 1.238 222 I HN 1.229 nan 8.210 nan 0.000 0.420 223 T N 2.035 116.647 114.554 0.096 0.000 2.864 223 T HA 0.334 4.684 4.350 0.000 0.000 0.299 223 T C 0.550 175.316 174.700 0.110 0.000 1.166 223 T CA -0.798 61.367 62.100 0.108 0.000 1.007 223 T CB 2.091 70.975 68.868 0.027 0.000 1.219 223 T HN 0.783 nan 8.240 nan 0.000 0.506 224 K N -0.027 120.401 120.400 0.046 0.000 2.063 224 K HA -0.174 4.146 4.320 0.000 0.000 0.208 224 K C 2.027 178.589 176.600 -0.063 0.000 1.048 224 K CA 1.499 57.642 56.287 -0.241 0.000 0.928 224 K CB -0.109 32.180 32.500 -0.352 0.000 0.713 224 K HN 0.537 nan 8.250 nan 0.000 0.442 225 Q N 0.802 120.597 119.800 -0.007 0.000 2.030 225 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 225 Q C 0.838 176.841 176.000 0.005 0.000 0.986 225 Q CA 1.993 57.797 55.803 0.002 0.000 0.843 225 Q CB -0.223 28.520 28.738 0.008 0.000 0.904 225 Q HN 0.522 nan 8.270 nan 0.000 0.420 226 D N -1.150 119.254 120.400 0.008 0.000 2.479 226 D HA 0.355 4.995 4.640 0.000 0.000 0.218 226 D C 0.674 176.994 176.300 0.034 0.000 1.177 226 D CA 0.533 54.536 54.000 0.006 0.000 0.830 226 D CB 0.819 41.602 40.800 -0.028 0.000 1.014 226 D HN 0.313 nan 8.370 nan 0.000 0.503 227 G N 1.432 110.276 108.800 0.073 0.000 2.552 227 G HA2 -0.310 3.650 3.960 0.000 0.000 0.265 227 G HA3 -0.310 3.650 3.960 0.000 0.000 0.265 227 G C -0.486 174.516 174.900 0.170 0.000 1.234 227 G CA -0.538 44.648 45.100 0.145 0.000 0.944 227 G HN 0.249 nan 8.290 nan 0.000 0.568 228 F N 2.813 122.792 119.950 0.049 0.000 2.421 228 F HA 0.642 5.169 4.527 0.000 0.000 0.358 228 F C 0.430 176.242 175.800 0.021 0.000 1.115 228 F CA -0.394 57.629 58.000 0.039 0.000 1.160 228 F CB 0.750 39.768 39.000 0.031 0.000 1.123 228 F HN 0.279 nan 8.300 nan 0.000 0.508 229 K N 7.773 127.828 120.400 -0.574 0.000 2.378 229 K HA 0.443 4.763 4.320 0.000 0.000 0.252 229 K C -0.872 175.377 176.600 -0.585 0.000 0.931 229 K CA -0.545 55.468 56.287 -0.457 0.000 0.794 229 K CB 2.473 34.777 32.500 -0.326 0.000 1.181 229 K HN 0.612 nan 8.250 nan 0.000 0.425 230 I N 4.064 124.411 120.570 -0.371 0.000 2.310 230 I HA 0.144 4.314 4.170 0.000 0.000 0.287 230 I C -0.366 175.740 176.117 -0.019 0.000 1.073 230 I CA -0.962 60.233 61.300 -0.175 0.000 1.216 230 I CB 0.006 37.958 38.000 -0.080 0.000 1.415 230 I HN 0.389 nan 8.210 nan 0.000 0.480 231 Y N 5.181 125.390 120.300 -0.152 0.000 2.981 231 Y HA -0.211 4.339 4.550 0.000 0.000 0.359 231 Y C 1.377 177.238 175.900 -0.064 0.000 1.271 231 Y CA 0.187 58.230 58.100 -0.095 0.000 1.617 231 Y CB -0.493 37.920 38.460 -0.079 0.000 1.154 231 Y HN 0.572 nan 8.280 nan 0.000 0.570 232 D N 2.334 122.759 120.400 0.042 0.000 2.371 232 D HA -0.036 4.604 4.640 0.000 0.000 0.242 232 D C 0.523 176.851 176.300 0.047 0.000 1.218 232 D CA -0.329 53.686 54.000 0.026 0.000 0.945 232 D CB 0.637 41.432 40.800 -0.009 0.000 1.137 232 D HN 0.608 nan 8.370 nan 0.000 0.464 233 N N 0.447 119.164 118.700 0.028 0.000 2.104 233 N HA -0.210 4.530 4.740 0.000 0.000 0.190 233 N C 1.658 177.182 175.510 0.024 0.000 1.024 233 N CA 1.559 54.624 53.050 0.025 0.000 0.853 233 N CB -0.101 38.394 38.487 0.015 0.000 1.008 233 N HN 0.630 nan 8.380 nan 0.000 0.424 234 E N 1.684 121.895 120.200 0.018 0.000 2.051 234 E HA -0.154 4.196 4.350 0.000 0.000 0.192 234 E C 1.622 178.237 176.600 0.026 0.000 0.991 234 E CA 0.812 57.221 56.400 0.016 0.000 0.799 234 E CB -0.069 29.635 29.700 0.007 0.000 0.748 234 E HN 0.153 nan 8.360 nan 0.000 0.449 235 K N 0.863 121.288 120.400 0.041 0.000 1.977 235 K HA -0.114 4.206 4.320 0.000 0.000 0.218 235 K C 2.454 179.101 176.600 0.078 0.000 1.051 235 K CA 1.956 58.286 56.287 0.071 0.000 0.953 235 K CB -1.194 31.377 32.500 0.119 0.000 0.727 235 K HN 0.197 nan 8.250 nan 0.000 0.445 236 T N 1.923 116.530 114.554 0.088 0.000 2.685 236 T HA -0.217 4.133 4.350 0.000 0.000 0.268 236 T C 1.965 176.672 174.700 0.012 0.000 1.034 236 T CA 1.875 63.994 62.100 0.033 0.000 1.149 236 T CB -0.408 68.469 68.868 0.016 0.000 0.860 236 T HN 0.429 nan 8.240 nan 0.000 0.449 237 A N 2.127 124.957 122.820 0.017 0.000 1.873 237 A HA -0.234 4.086 4.320 0.000 0.000 0.218 237 A C 2.228 179.816 177.584 0.006 0.000 1.193 237 A CA 2.136 54.178 52.037 0.008 0.000 0.629 237 A CB -0.642 18.364 19.000 0.009 0.000 0.826 237 A HN 0.816 nan 8.150 nan 0.000 0.447 238 E N -0.421 119.786 120.200 0.012 0.000 2.285 238 E HA -0.006 4.344 4.350 0.000 0.000 0.194 238 E C 1.852 178.456 176.600 0.008 0.000 0.997 238 E CA 0.679 57.085 56.400 0.009 0.000 0.845 238 E CB -0.372 29.336 29.700 0.012 0.000 0.782 238 E HN 0.561 nan 8.360 nan 0.000 0.491 239 L N 0.738 121.967 121.223 0.010 0.000 2.201 239 L HA -0.076 4.264 4.340 0.000 0.000 0.212 239 L C 2.360 179.223 176.870 -0.011 0.000 1.105 239 L CA 0.768 55.608 54.840 0.001 0.000 0.775 239 L CB -0.107 41.948 42.059 -0.006 0.000 0.913 239 L HN 0.236 nan 8.230 nan 0.000 0.440 240 I N -0.686 119.877 120.570 -0.010 0.000 2.333 240 I HA -0.269 3.901 4.170 0.000 0.000 0.246 240 I C 2.596 178.708 176.117 -0.008 0.000 1.106 240 I CA 0.982 62.275 61.300 -0.013 0.000 1.411 240 I CB -0.237 37.756 38.000 -0.012 0.000 1.082 240 I HN 0.207 nan 8.210 nan 0.000 0.420 241 K N 1.053 121.450 120.400 -0.004 0.000 1.985 241 K HA -0.252 4.068 4.320 0.000 0.000 0.210 241 K C 2.176 178.775 176.600 -0.003 0.000 1.047 241 K CA 1.566 57.851 56.287 -0.003 0.000 0.932 241 K CB -0.192 32.307 32.500 -0.000 0.000 0.716 241 K HN 0.054 nan 8.250 nan 0.000 0.439 242 E N 1.249 121.449 120.200 -0.001 0.000 2.233 242 E HA -0.224 4.126 4.350 0.000 0.000 0.199 242 E C 1.844 178.441 176.600 -0.004 0.000 1.004 242 E CA 0.834 57.233 56.400 -0.001 0.000 0.819 242 E CB -0.112 29.588 29.700 0.001 0.000 0.738 242 E HN 0.323 nan 8.360 nan 0.000 0.478 243 L N 1.173 122.392 121.223 -0.007 0.000 2.004 243 L HA -0.106 4.234 4.340 0.000 0.000 0.205 243 L C 2.406 179.272 176.870 -0.007 0.000 1.089 243 L CA 1.941 56.776 54.840 -0.009 0.000 0.756 243 L CB -1.104 40.947 42.059 -0.014 0.000 0.900 243 L HN 0.062 nan 8.230 nan 0.000 0.440 244 K N -0.353 120.043 120.400 -0.007 0.000 2.374 244 K HA -0.269 4.051 4.320 0.000 0.000 0.202 244 K C 1.611 178.209 176.600 -0.004 0.000 1.044 244 K CA 1.731 58.014 56.287 -0.005 0.000 0.933 244 K CB 0.172 32.669 32.500 -0.005 0.000 0.745 244 K HN 0.334 nan 8.250 nan 0.000 0.474 245 E N 0.799 120.997 120.200 -0.003 0.000 2.028 245 E HA -0.069 4.281 4.350 0.000 0.000 0.190 245 E C 1.481 178.080 176.600 -0.002 0.000 0.984 245 E CA 1.251 57.650 56.400 -0.002 0.000 0.800 245 E CB 0.046 29.745 29.700 -0.002 0.000 0.758 245 E HN 0.239 nan 8.360 nan 0.000 0.448 246 K N 0.871 121.269 120.400 -0.002 0.000 2.442 246 K HA -0.164 4.156 4.320 0.000 0.000 0.200 246 K C 1.499 178.098 176.600 -0.002 0.000 1.045 246 K CA 0.883 57.169 56.287 -0.002 0.000 0.937 246 K CB -0.003 32.495 32.500 -0.002 0.000 0.757 246 K HN 0.112 nan 8.250 nan 0.000 0.474 247 E N 0.475 120.674 120.200 -0.002 0.000 2.208 247 E HA -0.110 4.241 4.350 0.000 0.000 0.193 247 E C 1.943 178.543 176.600 -0.001 0.000 0.988 247 E CA 0.775 57.174 56.400 -0.002 0.000 0.828 247 E CB -0.118 29.581 29.700 -0.002 0.000 0.763 247 E HN 0.323 nan 8.360 nan 0.000 0.478 248 A N 2.186 125.005 122.820 -0.001 0.000 1.829 248 A HA -0.131 4.189 4.320 0.000 0.000 0.216 248 A C 2.356 179.939 177.584 -0.001 0.000 1.207 248 A CA 2.308 54.344 52.037 -0.001 0.000 0.622 248 A CB -1.093 17.907 19.000 -0.001 0.000 0.846 248 A HN 0.283 nan 8.150 nan 0.000 0.447 249 A N -0.760 122.059 122.820 -0.001 0.000 1.952 249 A HA 0.073 4.393 4.320 0.000 0.000 0.206 249 A C 1.031 178.615 177.584 -0.001 0.000 1.213 249 A CA 1.695 53.732 52.037 -0.001 0.000 0.690 249 A CB -0.521 18.479 19.000 -0.001 0.000 0.854 249 A HN 0.673 nan 8.150 nan 0.000 0.485 250 E N 0.000 120.199 120.200 -0.001 0.000 2.725 250 E HA 0.000 4.350 4.350 0.000 0.000 0.291 250 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 250 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 250 E HN 0.000 nan 8.360 nan 0.000 0.440