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 1c16_1_C DATA FIRST_RESID 1 DATA SEQUENCE GSHSLRYFYT AVSRPGLGEP WFIIVGYVDD MQVLRFSSKE ETPRMXXXAP DATA SEQUENCE WLEQEEADNW EQQTRIVTIQ GQLSERNLMT LVHFYNKSMD DSHTLQWLQG DATA SEQUENCE cDVEPDRHLc LWYNQLAYDS EDLPTLNENP SScTXXXXXX XXXXXXXVGN DATA SEQUENCE STVPHISQDL KSHcSDLLQK YLEKGKERLL RSDPPKAHVT RHPRPEGDVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE LGKEQSYTcH VYHEGLPEPL ILRWGG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.116 45.100 0.027 0.000 0.502 2 S N 0.265 115.907 115.700 -0.097 0.000 2.576 2 S HA 0.620 5.089 4.470 -0.001 0.000 0.276 2 S C -0.276 174.140 174.600 -0.307 0.000 1.339 2 S CA 0.061 58.211 58.200 -0.083 0.000 1.039 2 S CB 0.663 63.835 63.200 -0.048 0.000 0.902 2 S HN 0.415 nan 8.310 nan 0.000 0.516 3 H N 0.337 119.450 119.070 0.071 0.000 2.980 3 H HA 0.603 5.158 4.556 -0.001 0.000 0.367 3 H C -0.804 174.570 175.328 0.077 0.000 1.206 3 H CA -0.528 55.568 56.048 0.080 0.000 1.126 3 H CB 2.118 31.941 29.762 0.101 0.000 1.838 3 H HN 0.753 nan 8.280 nan 0.000 0.552 4 S N 1.428 117.240 115.700 0.187 0.000 2.549 4 S HA 0.625 5.095 4.470 -0.001 0.000 0.280 4 S C -1.653 172.995 174.600 0.080 0.000 1.109 4 S CA -0.891 57.374 58.200 0.109 0.000 0.905 4 S CB 1.993 65.209 63.200 0.028 0.000 1.081 4 S HN 0.480 nan 8.310 nan 0.000 0.477 5 L N 1.574 122.822 121.223 0.041 0.000 2.362 5 L HA 0.841 5.180 4.340 -0.001 0.000 0.275 5 L C -1.123 175.679 176.870 -0.113 0.000 0.998 5 L CA -0.293 54.514 54.840 -0.055 0.000 0.820 5 L CB 1.490 43.539 42.059 -0.015 0.000 1.270 5 L HN 0.779 nan 8.230 nan 0.000 0.415 6 R N 3.939 124.314 120.500 -0.209 0.000 2.725 6 R HA 0.491 4.830 4.340 -0.001 0.000 0.277 6 R C -1.819 174.273 176.300 -0.347 0.000 0.987 6 R CA -0.631 55.306 56.100 -0.272 0.000 0.901 6 R CB 1.732 31.835 30.300 -0.328 0.000 1.207 6 R HN 0.608 nan 8.270 nan 0.000 0.463 7 Y N 1.350 121.511 120.300 -0.232 0.000 2.326 7 Y HA 0.450 5.000 4.550 -0.001 0.000 0.331 7 Y C -0.401 175.412 175.900 -0.145 0.000 0.962 7 Y CA -0.652 57.414 58.100 -0.055 0.000 1.167 7 Y CB 1.294 39.704 38.460 -0.083 0.000 1.148 7 Y HN 0.334 nan 8.280 nan 0.000 0.463 8 F N 3.579 123.646 119.950 0.195 0.000 2.405 8 F HA 0.303 4.829 4.527 -0.001 0.000 0.355 8 F C -0.319 175.618 175.800 0.229 0.000 1.121 8 F CA -1.219 56.882 58.000 0.169 0.000 1.112 8 F CB 0.476 39.541 39.000 0.109 0.000 1.126 8 F HN 0.401 nan 8.300 nan 0.000 0.481 9 Y N 2.233 122.662 120.300 0.215 0.000 2.360 9 Y HA 0.666 5.216 4.550 -0.001 0.000 0.337 9 Y C -0.590 175.442 175.900 0.221 0.000 1.039 9 Y CA -0.589 57.613 58.100 0.170 0.000 1.109 9 Y CB 1.519 40.019 38.460 0.067 0.000 1.201 9 Y HN 0.585 nan 8.280 nan 0.000 0.458 10 T N 5.146 119.402 114.554 -0.496 0.000 3.011 10 T HA 0.746 5.096 4.350 -0.001 0.000 0.303 10 T C -1.349 173.064 174.700 -0.478 0.000 0.997 10 T CA -0.602 61.320 62.100 -0.297 0.000 1.007 10 T CB 1.043 69.922 68.868 0.018 0.000 1.017 10 T HN 0.798 nan 8.240 nan 0.000 0.443 11 A N 2.697 125.373 122.820 -0.239 0.000 2.356 11 A HA 0.852 5.171 4.320 -0.001 0.000 0.310 11 A C -0.862 176.840 177.584 0.197 0.000 1.075 11 A CA -0.711 51.308 52.037 -0.030 0.000 0.746 11 A CB 1.211 20.233 19.000 0.036 0.000 1.221 11 A HN 0.688 nan 8.150 nan 0.000 0.443 12 V N 2.368 122.469 119.914 0.311 0.000 2.531 12 V HA 0.542 4.661 4.120 -0.001 0.000 0.301 12 V C 0.420 176.676 176.094 0.270 0.000 1.034 12 V CA -0.519 61.962 62.300 0.302 0.000 0.865 12 V CB 1.712 33.731 31.823 0.327 0.000 0.995 12 V HN 1.066 nan 8.190 nan 0.000 0.424 13 S N 4.711 120.550 115.700 0.232 0.000 2.565 13 S HA 0.649 5.119 4.470 -0.001 0.000 0.274 13 S C -0.237 174.454 174.600 0.152 0.000 1.309 13 S CA -0.808 57.514 58.200 0.203 0.000 1.043 13 S CB 0.879 64.218 63.200 0.231 0.000 0.939 13 S HN 0.676 nan 8.310 nan 0.000 0.504 14 R N 2.045 122.621 120.500 0.126 0.000 2.229 14 R HA 0.391 4.730 4.340 -0.001 0.000 0.332 14 R C -2.793 173.551 176.300 0.073 0.000 0.989 14 R CA -1.952 54.197 56.100 0.082 0.000 0.842 14 R CB 0.450 30.793 30.300 0.070 0.000 1.119 14 R HN 0.460 nan 8.270 nan 0.000 0.456 15 P HA -0.152 nan 4.420 nan 0.000 0.247 15 P C 0.851 178.179 177.300 0.048 0.000 1.141 15 P CA 1.464 64.595 63.100 0.052 0.000 0.858 15 P CB 0.303 32.019 31.700 0.027 0.000 0.804 16 G N 3.816 112.651 108.800 0.057 0.000 5.186 16 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.291 16 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.291 16 G C 0.159 175.085 174.900 0.042 0.000 1.394 16 G CA 0.159 45.287 45.100 0.047 0.000 1.121 16 G HN 0.528 nan 8.290 nan 0.000 0.802 17 L N 2.673 123.917 121.223 0.034 0.000 2.600 17 L HA 0.469 4.808 4.340 -0.001 0.000 0.278 17 L C 1.226 178.118 176.870 0.036 0.000 1.139 17 L CA 0.595 55.453 54.840 0.030 0.000 0.933 17 L CB -0.900 41.171 42.059 0.020 0.000 1.266 17 L HN 1.649 nan 8.230 nan 0.000 0.471 18 G N 2.811 111.636 108.800 0.041 0.000 2.541 18 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.686 18 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.686 18 G C -0.679 174.261 174.900 0.067 0.000 1.286 18 G CA -0.574 44.555 45.100 0.049 0.000 0.894 18 G HN 0.742 nan 8.290 nan 0.000 0.575 19 E N 0.697 120.942 120.200 0.076 0.000 2.318 19 E HA 0.645 4.995 4.350 -0.001 0.000 0.265 19 E C -2.153 174.526 176.600 0.131 0.000 1.069 19 E CA -1.705 54.753 56.400 0.096 0.000 0.893 19 E CB 1.542 31.297 29.700 0.091 0.000 1.076 19 E HN 0.470 nan 8.360 nan 0.000 0.414 20 P HA -0.071 nan 4.420 nan 0.000 0.270 20 P C -1.240 176.211 177.300 0.252 0.000 1.223 20 P CA -0.233 62.993 63.100 0.211 0.000 0.785 20 P CB 0.466 32.293 31.700 0.213 0.000 0.923 21 W N 4.781 126.122 121.300 0.068 0.000 2.570 21 W HA 0.581 5.240 4.660 -0.001 0.000 0.337 21 W C -1.357 175.200 176.519 0.063 0.000 1.067 21 W CA -0.330 57.008 57.345 -0.013 0.000 1.229 21 W CB 0.878 30.310 29.460 -0.047 0.000 1.355 21 W HN 0.422 nan 8.180 nan 0.000 0.555 22 F N 4.934 124.198 119.950 -1.143 0.000 2.745 22 F HA 0.810 5.337 4.527 -0.001 0.000 0.316 22 F C -2.048 172.898 175.800 -1.423 0.000 1.155 22 F CA -2.229 55.069 58.000 -1.171 0.000 0.937 22 F CB 1.075 39.760 39.000 -0.526 0.000 1.361 22 F HN 0.426 nan 8.300 nan 0.000 0.472 23 I N 1.681 121.992 120.570 -0.430 0.000 2.828 23 I HA 0.590 4.759 4.170 -0.001 0.000 0.295 23 I C -2.106 174.081 176.117 0.117 0.000 1.459 23 I CA -0.785 60.395 61.300 -0.201 0.000 1.015 23 I CB 2.227 40.024 38.000 -0.339 0.000 1.345 23 I HN 0.707 nan 8.210 nan 0.000 0.449 24 I N 7.447 128.175 120.570 0.264 0.000 2.468 24 I HA 0.363 4.532 4.170 -0.001 0.000 0.284 24 I C -1.022 175.278 176.117 0.305 0.000 1.038 24 I CA -0.750 60.749 61.300 0.330 0.000 1.083 24 I CB 1.874 40.108 38.000 0.390 0.000 1.223 24 I HN 0.142 nan 8.210 nan 0.000 0.443 25 V N 4.980 125.088 119.914 0.323 0.000 2.398 25 V HA 0.615 4.734 4.120 -0.001 0.000 0.286 25 V C 0.602 176.919 176.094 0.372 0.000 1.026 25 V CA -0.458 62.019 62.300 0.294 0.000 0.868 25 V CB 1.621 33.632 31.823 0.314 0.000 0.982 25 V HN 0.844 nan 8.190 nan 0.000 0.443 26 G N 3.383 112.278 108.800 0.159 0.000 2.372 26 G HA2 0.625 4.585 3.960 -0.001 0.000 0.323 26 G HA3 0.625 4.585 3.960 -0.001 0.000 0.323 26 G C -1.572 173.268 174.900 -0.101 0.000 1.152 26 G CA -0.210 44.864 45.100 -0.044 0.000 0.906 26 G HN 0.443 nan 8.290 nan 0.000 0.460 27 Y N 0.399 120.615 120.300 -0.140 0.000 2.562 27 Y HA 0.614 5.163 4.550 -0.001 0.000 0.343 27 Y C -0.084 175.725 175.900 -0.152 0.000 1.025 27 Y CA -0.908 57.156 58.100 -0.059 0.000 1.082 27 Y CB 2.934 41.460 38.460 0.110 0.000 1.264 27 Y HN 0.356 nan 8.280 nan 0.000 0.478 28 V N 3.029 123.001 119.914 0.098 0.000 2.488 28 V HA 0.327 4.447 4.120 -0.001 0.000 0.293 28 V C -0.625 175.604 176.094 0.225 0.000 1.027 28 V CA -0.885 61.459 62.300 0.073 0.000 0.862 28 V CB 0.889 32.721 31.823 0.015 0.000 1.008 28 V HN 0.964 nan 8.190 nan 0.000 0.428 29 D N 3.141 123.667 120.400 0.211 0.000 3.639 29 D HA -0.205 4.435 4.640 -0.001 0.000 0.162 29 D C 0.467 176.922 176.300 0.257 0.000 1.054 29 D CA 1.635 55.765 54.000 0.216 0.000 1.085 29 D CB -0.309 40.673 40.800 0.303 0.000 0.547 29 D HN 0.681 nan 8.370 nan 0.000 0.595 30 D N 0.136 120.716 120.400 0.300 0.000 2.427 30 D HA 0.136 4.775 4.640 -0.001 0.000 0.224 30 D C 0.011 176.655 176.300 0.572 0.000 1.157 30 D CA 0.167 54.395 54.000 0.379 0.000 0.828 30 D CB 0.060 40.995 40.800 0.225 0.000 0.974 30 D HN 0.107 nan 8.370 nan 0.000 0.498 31 M N 0.549 120.439 119.600 0.484 0.000 2.383 31 M HA 0.244 4.723 4.480 -0.001 0.000 0.325 31 M C 0.079 176.424 176.300 0.075 0.000 1.092 31 M CA -0.535 54.967 55.300 0.337 0.000 0.961 31 M CB 2.374 35.158 32.600 0.308 0.000 1.672 31 M HN -0.138 nan 8.290 nan 0.000 0.438 32 Q N 1.718 121.404 119.800 -0.190 0.000 2.288 32 Q HA 0.388 4.728 4.340 -0.001 0.000 0.254 32 Q C 0.349 176.222 176.000 -0.212 0.000 0.932 32 Q CA -0.187 55.210 55.803 -0.677 0.000 0.902 32 Q CB 1.109 29.453 28.738 -0.657 0.000 1.203 32 Q HN 0.723 nan 8.270 nan 0.000 0.415 33 V N 1.902 121.625 119.914 -0.318 0.000 3.497 33 V HA 0.421 4.541 4.120 -0.001 0.000 0.272 33 V C -0.004 175.929 176.094 -0.268 0.000 1.474 33 V CA -0.195 61.920 62.300 -0.307 0.000 1.025 33 V CB 0.429 32.068 31.823 -0.307 0.000 0.820 33 V HN 0.606 nan 8.190 nan 0.000 0.437 34 L N 0.901 121.990 121.223 -0.224 0.000 2.469 34 L HA 0.770 5.110 4.340 -0.001 0.000 0.256 34 L C -1.227 175.626 176.870 -0.028 0.000 1.006 34 L CA -0.792 53.975 54.840 -0.121 0.000 0.832 34 L CB 2.342 44.357 42.059 -0.073 0.000 1.421 34 L HN 0.320 nan 8.230 nan 0.000 0.410 35 R N 2.772 123.295 120.500 0.038 0.000 2.626 35 R HA 0.593 4.932 4.340 -0.001 0.000 0.274 35 R C -2.476 173.965 176.300 0.234 0.000 1.031 35 R CA -0.465 55.701 56.100 0.111 0.000 0.898 35 R CB 2.051 32.380 30.300 0.049 0.000 1.222 35 R HN 0.595 nan 8.270 nan 0.000 0.455 36 F N 2.609 122.598 119.950 0.064 0.000 2.639 36 F HA 0.437 4.963 4.527 -0.001 0.000 0.326 36 F C -1.490 174.379 175.800 0.115 0.000 1.150 36 F CA 0.020 58.072 58.000 0.086 0.000 1.057 36 F CB 1.940 41.012 39.000 0.120 0.000 1.300 36 F HN 0.725 nan 8.300 nan 0.000 0.486 37 S N 2.267 117.581 115.700 -0.642 0.000 2.705 37 S HA 0.674 5.143 4.470 -0.001 0.000 0.280 37 S C -1.058 172.763 174.600 -1.298 0.000 1.174 37 S CA -0.956 56.741 58.200 -0.838 0.000 0.823 37 S CB 1.236 64.109 63.200 -0.545 0.000 1.162 37 S HN 0.620 nan 8.310 nan 0.000 0.487 38 S N 2.265 116.970 115.700 -1.657 0.000 2.575 38 S HA 0.280 4.749 4.470 -0.001 0.000 0.295 38 S C -0.754 173.526 174.600 -0.534 0.000 1.267 38 S CA 0.026 57.569 58.200 -1.095 0.000 1.074 38 S CB -0.561 62.185 63.200 -0.756 0.000 0.829 38 S HN 0.659 nan 8.310 nan 0.000 0.497 39 K N 1.940 122.118 120.400 -0.370 0.000 5.910 39 K HA -0.143 4.176 4.320 -0.001 0.000 0.496 39 K C -0.592 175.866 176.600 -0.236 0.000 1.222 39 K CA 0.777 56.936 56.287 -0.213 0.000 1.422 39 K CB -1.394 31.033 32.500 -0.121 0.000 1.780 39 K HN 0.917 nan 8.250 nan 0.000 0.384 40 E N 0.582 120.646 120.200 -0.226 0.000 3.127 40 E HA 0.054 4.403 4.350 -0.001 0.000 0.338 40 E C 0.287 176.863 176.600 -0.041 0.000 1.049 40 E CA -0.607 55.694 56.400 -0.164 0.000 0.864 40 E CB 0.992 30.519 29.700 -0.288 0.000 1.247 40 E HN 0.208 nan 8.360 nan 0.000 0.452 41 E N 0.433 120.669 120.200 0.060 0.000 2.015 41 E HA -0.046 4.304 4.350 -0.001 0.000 0.191 41 E C 1.017 177.785 176.600 0.280 0.000 0.991 41 E CA 1.612 58.093 56.400 0.135 0.000 0.802 41 E CB 0.147 29.898 29.700 0.085 0.000 0.759 41 E HN 0.639 nan 8.360 nan 0.000 0.447 42 T N -0.772 113.930 114.554 0.246 0.000 2.940 42 T HA 0.556 4.905 4.350 -0.001 0.000 0.288 42 T C -2.770 172.142 174.700 0.353 0.000 1.045 42 T CA -2.241 60.014 62.100 0.258 0.000 1.018 42 T CB 1.692 70.628 68.868 0.112 0.000 1.151 42 T HN -0.264 nan 8.240 nan 0.000 0.529 43 P HA 0.395 nan 4.420 nan 0.000 0.280 43 P C -0.609 176.750 177.300 0.099 0.000 1.244 43 P CA -0.639 62.637 63.100 0.293 0.000 0.784 43 P CB 0.453 32.196 31.700 0.073 0.000 0.913 44 R N 3.042 123.589 120.500 0.079 0.000 2.265 44 R HA 0.459 4.798 4.340 -0.001 0.000 0.314 44 R C 0.362 176.621 176.300 -0.067 0.000 1.053 44 R CA -0.163 55.936 56.100 -0.001 0.000 0.931 44 R CB 0.507 30.806 30.300 -0.001 0.000 1.024 44 R HN 0.505 nan 8.270 nan 0.000 0.457 50 P HA -0.160 nan 4.420 nan 0.000 0.216 50 P C 1.387 178.645 177.300 -0.071 0.000 1.153 50 P CA 1.809 64.830 63.100 -0.131 0.000 0.858 50 P CB -0.296 31.402 31.700 -0.004 0.000 0.789 51 W N 0.040 121.350 121.300 0.016 0.000 2.874 51 W HA 0.137 4.797 4.660 -0.001 0.000 0.242 51 W C -0.076 176.468 176.519 0.042 0.000 1.285 51 W CA -0.367 56.989 57.345 0.018 0.000 1.379 51 W CB -1.574 27.886 29.460 -0.000 0.000 1.137 51 W HN -0.118 nan 8.180 nan 0.000 0.683 52 L N 1.270 122.483 121.223 -0.015 0.000 2.343 52 L HA 0.203 4.542 4.340 -0.001 0.000 0.275 52 L C 0.945 177.865 176.870 0.083 0.000 1.056 52 L CA -0.632 54.239 54.840 0.052 0.000 0.804 52 L CB 1.225 43.242 42.059 -0.070 0.000 1.203 52 L HN -0.177 nan 8.230 nan 0.000 0.440 53 E N 2.270 122.531 120.200 0.101 0.000 2.778 53 E HA -0.073 4.276 4.350 -0.001 0.000 0.318 53 E C 0.569 177.197 176.600 0.046 0.000 1.309 53 E CA -0.202 56.236 56.400 0.062 0.000 1.419 53 E CB 0.145 29.870 29.700 0.043 0.000 1.150 53 E HN 0.458 nan 8.360 nan 0.000 0.492 54 Q N 0.521 120.362 119.800 0.069 0.000 2.181 54 Q HA -0.162 4.178 4.340 -0.001 0.000 0.205 54 Q C 0.612 176.634 176.000 0.037 0.000 0.980 54 Q CA 0.890 56.751 55.803 0.097 0.000 0.862 54 Q CB -0.122 28.671 28.738 0.091 0.000 0.905 54 Q HN 0.353 nan 8.270 nan 0.000 0.429 55 E N 1.880 122.094 120.200 0.023 0.000 2.603 55 E HA -0.027 4.323 4.350 -0.001 0.000 0.242 55 E C -0.304 176.284 176.600 -0.020 0.000 1.083 55 E CA 0.508 56.911 56.400 0.005 0.000 0.950 55 E CB -0.216 29.490 29.700 0.009 0.000 0.952 55 E HN 0.224 nan 8.360 nan 0.000 0.498 56 E N 2.212 122.394 120.200 -0.030 0.000 1.872 56 E HA 0.276 4.625 4.350 -0.001 0.000 0.238 56 E C -1.114 175.453 176.600 -0.056 0.000 1.762 56 E CA 0.031 56.397 56.400 -0.056 0.000 1.053 56 E CB -0.900 28.741 29.700 -0.099 0.000 1.469 56 E HN 0.305 nan 8.360 nan 0.000 0.556 57 A N 0.502 123.277 122.820 -0.074 0.000 2.343 57 A HA 0.181 4.501 4.320 -0.001 0.000 0.223 57 A C -0.354 177.169 177.584 -0.101 0.000 1.214 57 A CA 0.726 52.724 52.037 -0.064 0.000 0.900 57 A CB -0.231 18.738 19.000 -0.052 0.000 0.942 57 A HN 0.484 nan 8.150 nan 0.000 0.507 58 D N 2.054 122.352 120.400 -0.169 0.000 2.950 58 D HA -0.160 4.480 4.640 -0.001 0.000 0.265 58 D C 0.942 177.085 176.300 -0.262 0.000 1.405 58 D CA 0.551 54.381 54.000 -0.283 0.000 0.998 58 D CB -0.332 40.178 40.800 -0.482 0.000 1.154 58 D HN 0.441 nan 8.370 nan 0.000 0.586 59 N N 3.012 121.621 118.700 -0.153 0.000 2.055 59 N HA -0.364 4.376 4.740 -0.001 0.000 0.200 59 N C 1.085 176.629 175.510 0.057 0.000 1.037 59 N CA 2.106 55.126 53.050 -0.051 0.000 0.881 59 N CB -1.171 37.296 38.487 -0.034 0.000 1.075 59 N HN 0.850 nan 8.380 nan 0.000 0.470 60 W N 0.039 121.300 121.300 -0.065 0.000 2.062 60 W HA -0.298 4.362 4.660 -0.001 0.000 0.257 60 W C 1.431 177.906 176.519 -0.073 0.000 1.024 60 W CA 0.679 57.977 57.345 -0.079 0.000 0.471 60 W CB -1.279 28.127 29.460 -0.090 0.000 2.039 60 W HN 0.262 nan 8.180 nan 0.000 1.321 61 E N 0.220 120.497 120.200 0.128 0.000 2.045 61 E HA -0.390 3.960 4.350 -0.001 0.000 0.212 61 E C 1.967 178.565 176.600 -0.004 0.000 1.039 61 E CA 1.962 58.387 56.400 0.041 0.000 0.860 61 E CB -0.578 29.128 29.700 0.009 0.000 0.776 61 E HN 0.282 nan 8.360 nan 0.000 0.467 62 Q N 0.291 120.079 119.800 -0.021 0.000 2.165 62 Q HA -0.312 4.027 4.340 -0.001 0.000 0.215 62 Q C 2.073 177.990 176.000 -0.138 0.000 1.010 62 Q CA 1.913 57.637 55.803 -0.130 0.000 0.896 62 Q CB -0.557 28.073 28.738 -0.180 0.000 0.956 62 Q HN 0.444 nan 8.270 nan 0.000 0.413 63 Q N -0.341 119.445 119.800 -0.023 0.000 1.965 63 Q HA -0.143 4.196 4.340 -0.001 0.000 0.200 63 Q C 2.111 178.022 176.000 -0.149 0.000 0.981 63 Q CA 2.336 58.106 55.803 -0.055 0.000 0.834 63 Q CB -0.129 28.647 28.738 0.062 0.000 0.900 63 Q HN 0.605 nan 8.270 nan 0.000 0.426 64 T N -0.899 113.586 114.554 -0.116 0.000 2.714 64 T HA -0.297 4.052 4.350 -0.001 0.000 0.268 64 T C 1.779 176.340 174.700 -0.233 0.000 1.036 64 T CA 1.634 63.615 62.100 -0.198 0.000 1.148 64 T CB -0.404 68.403 68.868 -0.100 0.000 0.856 64 T HN 0.314 nan 8.240 nan 0.000 0.462 65 R N 0.718 121.118 120.500 -0.167 0.000 2.064 65 R HA 0.067 4.406 4.340 -0.001 0.000 0.228 65 R C 2.672 178.849 176.300 -0.205 0.000 1.144 65 R CA 1.585 57.589 56.100 -0.159 0.000 0.932 65 R CB -0.473 29.749 30.300 -0.129 0.000 0.833 65 R HN 0.485 nan 8.270 nan 0.000 0.429 66 I N 0.700 121.132 120.570 -0.230 0.000 2.113 66 I HA -0.335 3.834 4.170 -0.001 0.000 0.242 66 I C 2.398 178.325 176.117 -0.316 0.000 1.064 66 I CA 1.504 62.644 61.300 -0.266 0.000 1.320 66 I CB -0.307 37.513 38.000 -0.299 0.000 1.028 66 I HN 0.119 nan 8.210 nan 0.000 0.406 67 V N 0.994 120.687 119.914 -0.368 0.000 2.261 67 V HA -0.304 3.815 4.120 -0.001 0.000 0.246 67 V C 2.673 178.496 176.094 -0.452 0.000 1.047 67 V CA 2.603 64.645 62.300 -0.429 0.000 1.015 67 V CB -1.309 30.219 31.823 -0.492 0.000 0.642 67 V HN 0.644 nan 8.190 nan 0.000 0.446 68 T N -0.365 113.873 114.554 -0.527 0.000 2.699 68 T HA -0.221 4.128 4.350 -0.001 0.000 0.268 68 T C 1.811 176.454 174.700 -0.094 0.000 1.036 68 T CA 1.890 63.813 62.100 -0.295 0.000 1.147 68 T CB -0.491 68.272 68.868 -0.174 0.000 0.862 68 T HN 0.274 nan 8.240 nan 0.000 0.446 69 I N 1.807 122.288 120.570 -0.148 0.000 2.142 69 I HA -0.166 4.004 4.170 -0.001 0.000 0.240 69 I C 2.878 178.902 176.117 -0.155 0.000 1.078 69 I CA 1.450 62.680 61.300 -0.117 0.000 1.343 69 I CB -1.627 36.296 38.000 -0.129 0.000 1.046 69 I HN 0.371 nan 8.210 nan 0.000 0.405 70 Q N 0.764 120.418 119.800 -0.244 0.000 2.096 70 Q HA -0.218 4.121 4.340 -0.001 0.000 0.208 70 Q C 2.235 178.032 176.000 -0.337 0.000 0.993 70 Q CA 2.371 57.969 55.803 -0.342 0.000 0.862 70 Q CB -0.324 28.115 28.738 -0.498 0.000 0.915 70 Q HN 0.612 nan 8.270 nan 0.000 0.416 71 G N 0.030 108.619 108.800 -0.351 0.000 2.453 71 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.215 71 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.215 71 G C 1.179 175.843 174.900 -0.393 0.000 1.201 71 G CA 0.899 45.501 45.100 -0.831 0.000 0.784 71 G HN 0.416 nan 8.290 nan 0.000 0.545 72 Q N -0.091 119.689 119.800 -0.034 0.000 2.029 72 Q HA -0.108 4.231 4.340 -0.001 0.000 0.209 72 Q C 2.628 178.648 176.000 0.034 0.000 0.999 72 Q CA 1.457 57.305 55.803 0.075 0.000 0.857 72 Q CB -0.433 28.346 28.738 0.067 0.000 0.926 72 Q HN 0.428 nan 8.270 nan 0.000 0.415 73 L N 1.182 122.395 121.223 -0.018 0.000 2.349 73 L HA -0.191 4.149 4.340 -0.001 0.000 0.220 73 L C 2.523 179.414 176.870 0.036 0.000 1.130 73 L CA 0.820 55.660 54.840 0.000 0.000 0.791 73 L CB -0.786 41.261 42.059 -0.020 0.000 0.918 73 L HN 0.338 nan 8.230 nan 0.000 0.444 74 S N -0.174 115.560 115.700 0.057 0.000 2.399 74 S HA -0.364 4.106 4.470 -0.001 0.000 0.235 74 S C 1.745 176.434 174.600 0.148 0.000 1.063 74 S CA 1.933 60.241 58.200 0.180 0.000 1.070 74 S CB -0.474 62.862 63.200 0.226 0.000 0.904 74 S HN 0.620 nan 8.310 nan 0.000 0.456 75 E N 1.635 121.909 120.200 0.122 0.000 2.017 75 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 75 E C 2.485 179.112 176.600 0.045 0.000 0.997 75 E CA 1.064 57.522 56.400 0.096 0.000 0.804 75 E CB -0.111 29.642 29.700 0.089 0.000 0.757 75 E HN 0.486 nan 8.360 nan 0.000 0.448 76 R N 0.404 120.916 120.500 0.020 0.000 2.103 76 R HA -0.153 4.186 4.340 -0.001 0.000 0.242 76 R C 2.079 178.340 176.300 -0.064 0.000 1.142 76 R CA 1.435 57.520 56.100 -0.025 0.000 0.960 76 R CB -0.683 29.600 30.300 -0.028 0.000 0.858 76 R HN 0.305 nan 8.270 nan 0.000 0.439 77 N N 1.094 119.772 118.700 -0.038 0.000 2.084 77 N HA -0.125 4.615 4.740 -0.001 0.000 0.190 77 N C 2.051 177.494 175.510 -0.113 0.000 1.030 77 N CA 1.034 54.033 53.050 -0.084 0.000 0.849 77 N CB -0.440 38.044 38.487 -0.005 0.000 1.012 77 N HN 0.179 nan 8.380 nan 0.000 0.423 78 L N 0.452 121.668 121.223 -0.012 0.000 2.012 78 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 78 L C 2.353 179.185 176.870 -0.064 0.000 1.073 78 L CA 0.961 55.806 54.840 0.008 0.000 0.748 78 L CB -0.290 41.838 42.059 0.115 0.000 0.891 78 L HN 0.148 nan 8.230 nan 0.000 0.431 79 M N -0.444 119.120 119.600 -0.060 0.000 2.065 79 M HA -0.185 4.295 4.480 -0.001 0.000 0.259 79 M C 2.587 178.792 176.300 -0.159 0.000 1.071 79 M CA 2.572 57.825 55.300 -0.079 0.000 1.109 79 M CB -1.804 30.756 32.600 -0.066 0.000 1.313 79 M HN 0.417 nan 8.290 nan 0.000 0.408 80 T N -0.782 113.613 114.554 -0.266 0.000 2.849 80 T HA -0.090 4.260 4.350 -0.001 0.000 0.270 80 T C 1.966 176.241 174.700 -0.709 0.000 1.066 80 T CA 0.804 62.607 62.100 -0.495 0.000 1.130 80 T CB -0.405 68.059 68.868 -0.673 0.000 0.864 80 T HN 0.121 nan 8.240 nan 0.000 0.481 81 L N 0.731 121.602 121.223 -0.586 0.000 2.072 81 L HA 0.044 4.384 4.340 -0.001 0.000 0.205 81 L C 2.877 179.515 176.870 -0.387 0.000 1.079 81 L CA 1.091 55.506 54.840 -0.707 0.000 0.752 81 L CB -1.245 40.133 42.059 -1.135 0.000 0.906 81 L HN 0.247 nan 8.230 nan 0.000 0.436 82 V N -0.603 119.197 119.914 -0.190 0.000 2.295 82 V HA -0.340 3.779 4.120 -0.001 0.000 0.246 82 V C 2.510 178.653 176.094 0.081 0.000 1.049 82 V CA 1.860 64.162 62.300 0.002 0.000 1.024 82 V CB -0.795 31.021 31.823 -0.011 0.000 0.648 82 V HN 0.552 nan 8.190 nan 0.000 0.447 83 H N -0.920 118.097 119.070 -0.088 0.000 2.253 83 H HA -0.222 4.333 4.556 -0.001 0.000 0.296 83 H C 2.386 177.761 175.328 0.079 0.000 1.074 83 H CA 2.218 58.256 56.048 -0.017 0.000 1.263 83 H CB -0.129 29.593 29.762 -0.067 0.000 1.363 83 H HN 0.300 nan 8.280 nan 0.000 0.489 84 F N 0.377 120.145 119.950 -0.304 0.000 2.111 84 F HA -0.270 4.257 4.527 -0.001 0.000 0.300 84 F C 1.786 177.383 175.800 -0.338 0.000 1.088 84 F CA 1.268 58.970 58.000 -0.497 0.000 1.243 84 F CB -0.955 37.579 39.000 -0.776 0.000 0.996 84 F HN 0.359 nan 8.300 nan 0.000 0.483 85 Y N -0.205 120.206 120.300 0.185 0.000 2.507 85 Y HA 0.156 4.705 4.550 -0.001 0.000 0.254 85 Y C 0.730 176.702 175.900 0.119 0.000 1.171 85 Y CA -0.703 57.482 58.100 0.142 0.000 1.238 85 Y CB -1.535 37.049 38.460 0.206 0.000 1.148 85 Y HN 0.275 nan 8.280 nan 0.000 0.525 86 N N -0.180 118.661 118.700 0.235 0.000 2.702 86 N HA -0.293 4.446 4.740 -0.001 0.000 0.255 86 N C -0.864 174.749 175.510 0.172 0.000 0.983 86 N CA 0.683 53.844 53.050 0.185 0.000 0.768 86 N CB -1.691 36.888 38.487 0.153 0.000 0.918 86 N HN 0.285 nan 8.380 nan 0.000 0.540 87 K N 0.336 120.842 120.400 0.177 0.000 2.174 87 K HA 0.271 4.590 4.320 -0.001 0.000 0.275 87 K C 0.282 176.999 176.600 0.195 0.000 1.015 87 K CA -0.225 56.171 56.287 0.182 0.000 0.933 87 K CB 0.792 33.396 32.500 0.174 0.000 1.025 87 K HN 0.503 nan 8.250 nan 0.000 0.463 88 S N 2.489 118.317 115.700 0.215 0.000 2.784 88 S HA -0.107 4.363 4.470 -0.001 0.000 0.322 88 S C 0.854 175.603 174.600 0.248 0.000 1.234 88 S CA 0.171 58.479 58.200 0.181 0.000 1.064 88 S CB 0.096 63.374 63.200 0.130 0.000 0.787 88 S HN 0.576 nan 8.310 nan 0.000 0.506 89 M N 1.631 121.334 119.600 0.173 0.000 2.633 89 M HA 0.023 4.503 4.480 -0.001 0.000 0.226 89 M C 0.374 176.755 176.300 0.135 0.000 1.137 89 M CA 0.241 55.645 55.300 0.175 0.000 1.020 89 M CB -0.192 32.474 32.600 0.111 0.000 1.675 89 M HN 0.654 nan 8.290 nan 0.000 0.500 90 D N 0.240 120.706 120.400 0.110 0.000 2.327 90 D HA 0.051 4.690 4.640 -0.001 0.000 0.205 90 D C -0.049 176.272 176.300 0.036 0.000 0.989 90 D CA 0.673 54.710 54.000 0.062 0.000 0.873 90 D CB 0.237 41.064 40.800 0.045 0.000 0.955 90 D HN 0.316 nan 8.370 nan 0.000 0.515 91 D N -0.226 120.192 120.400 0.030 0.000 2.277 91 D HA 0.183 4.823 4.640 -0.001 0.000 0.250 91 D C -0.363 175.830 176.300 -0.179 0.000 1.032 91 D CA -0.269 53.663 54.000 -0.114 0.000 0.947 91 D CB 1.489 42.152 40.800 -0.229 0.000 1.159 91 D HN -0.285 nan 8.370 nan 0.000 0.460 92 S N 0.553 116.117 115.700 -0.226 0.000 2.423 92 S HA 0.299 4.768 4.470 -0.001 0.000 0.317 92 S C -1.034 173.435 174.600 -0.217 0.000 1.065 92 S CA -0.656 57.477 58.200 -0.112 0.000 1.111 92 S CB -0.333 62.848 63.200 -0.032 0.000 0.968 92 S HN 0.323 nan 8.310 nan 0.000 0.474 93 H N 1.791 120.901 119.070 0.066 0.000 2.496 93 H HA 0.593 5.149 4.556 -0.001 0.000 0.342 93 H C 0.709 176.111 175.328 0.123 0.000 1.170 93 H CA -0.488 55.581 56.048 0.035 0.000 1.274 93 H CB 1.217 30.978 29.762 -0.003 0.000 1.538 93 H HN 0.598 nan 8.280 nan 0.000 0.542 94 T N -0.341 114.349 114.554 0.227 0.000 2.912 94 T HA 0.530 4.880 4.350 -0.001 0.000 0.288 94 T C -0.820 174.074 174.700 0.324 0.000 1.030 94 T CA -1.022 61.224 62.100 0.243 0.000 1.020 94 T CB 1.276 70.247 68.868 0.172 0.000 1.056 94 T HN 0.365 nan 8.240 nan 0.000 0.480 95 L N 1.887 123.298 121.223 0.314 0.000 2.372 95 L HA 0.512 4.851 4.340 -0.001 0.000 0.274 95 L C -0.705 176.357 176.870 0.320 0.000 0.988 95 L CA -0.340 54.710 54.840 0.351 0.000 0.833 95 L CB 1.659 43.927 42.059 0.347 0.000 1.236 95 L HN 0.818 nan 8.230 nan 0.000 0.410 96 Q N 4.165 124.155 119.800 0.316 0.000 2.274 96 Q HA 0.476 4.816 4.340 -0.001 0.000 0.260 96 Q C -1.706 174.571 176.000 0.462 0.000 0.974 96 Q CA -0.471 55.538 55.803 0.344 0.000 0.876 96 Q CB 2.465 31.355 28.738 0.254 0.000 1.297 96 Q HN 0.644 nan 8.270 nan 0.000 0.446 97 W N 3.615 125.101 121.300 0.309 0.000 3.097 97 W HA 0.506 5.166 4.660 -0.001 0.000 0.335 97 W C -2.327 174.250 176.519 0.096 0.000 1.114 97 W CA -1.198 56.259 57.345 0.188 0.000 1.231 97 W CB 1.285 30.839 29.460 0.156 0.000 1.388 97 W HN 0.536 nan 8.180 nan 0.000 0.485 98 L N 6.021 127.491 121.223 0.412 0.000 2.349 98 L HA 0.555 4.895 4.340 -0.001 0.000 0.278 98 L C -0.678 176.124 176.870 -0.114 0.000 0.996 98 L CA -0.010 54.821 54.840 -0.014 0.000 0.825 98 L CB 1.477 43.469 42.059 -0.113 0.000 1.243 98 L HN 0.525 nan 8.230 nan 0.000 0.412 99 Q N 3.377 123.009 119.800 -0.279 0.000 2.484 99 Q HA 0.952 5.291 4.340 -0.001 0.000 0.285 99 Q C -0.559 175.266 176.000 -0.292 0.000 1.097 99 Q CA -0.806 54.765 55.803 -0.386 0.000 0.802 99 Q CB 2.623 31.170 28.738 -0.318 0.000 1.444 99 Q HN 0.973 nan 8.270 nan 0.000 0.429 100 G N -0.361 108.183 108.800 -0.426 0.000 2.350 100 G HA2 0.341 4.300 3.960 -0.001 0.000 0.282 100 G HA3 0.341 4.300 3.960 -0.001 0.000 0.282 100 G C -1.415 173.529 174.900 0.073 0.000 1.314 100 G CA -0.264 44.827 45.100 -0.015 0.000 0.915 100 G HN 1.233 nan 8.290 nan 0.000 0.499 101 c N -1.443 117.287 118.600 0.217 0.000 3.285 101 c HA 0.836 5.406 4.570 -0.001 0.000 0.325 101 c C -1.541 172.694 174.090 0.241 0.000 1.304 101 c CA -1.174 55.361 56.329 0.344 0.000 1.319 101 c CB 1.519 44.282 42.510 0.421 0.000 1.640 101 c HN 0.830 nan 8.230 nan 0.000 0.477 102 D N 0.712 121.284 120.400 0.287 0.000 2.192 102 D HA 0.798 5.437 4.640 -0.001 0.000 0.246 102 D C -0.531 175.872 176.300 0.170 0.000 1.042 102 D CA -0.031 54.088 54.000 0.199 0.000 0.847 102 D CB 2.050 42.986 40.800 0.227 0.000 1.186 102 D HN 0.670 nan 8.370 nan 0.000 0.461 103 V N 1.146 121.147 119.914 0.146 0.000 3.012 103 V HA 0.477 4.597 4.120 -0.001 0.000 0.307 103 V C -0.602 175.562 176.094 0.117 0.000 1.166 103 V CA -0.853 61.522 62.300 0.124 0.000 0.974 103 V CB 2.546 34.447 31.823 0.130 0.000 1.040 103 V HN 0.509 nan 8.190 nan 0.000 0.428 104 E N 3.128 123.381 120.200 0.089 0.000 2.649 104 E HA 0.341 4.691 4.350 -0.001 0.000 0.310 104 E C -2.397 174.246 176.600 0.071 0.000 1.036 104 E CA -1.410 55.043 56.400 0.089 0.000 0.772 104 E CB 2.477 32.218 29.700 0.069 0.000 1.513 104 E HN 0.389 nan 8.360 nan 0.000 0.384 105 P HA -0.186 nan 4.420 nan 0.000 0.216 105 P C 0.252 177.598 177.300 0.077 0.000 1.154 105 P CA 1.064 64.200 63.100 0.060 0.000 0.865 105 P CB 0.216 31.955 31.700 0.064 0.000 0.789 106 D N -0.836 119.609 120.400 0.075 0.000 2.488 106 D HA -0.010 4.630 4.640 -0.001 0.000 0.260 106 D C 0.884 177.229 176.300 0.074 0.000 1.273 106 D CA 0.637 54.680 54.000 0.072 0.000 0.912 106 D CB -0.263 40.574 40.800 0.062 0.000 0.982 106 D HN 0.272 nan 8.370 nan 0.000 0.492 107 R N -0.765 119.790 120.500 0.092 0.000 2.451 107 R HA -0.042 4.297 4.340 -0.001 0.000 0.320 107 R C -0.099 176.291 176.300 0.150 0.000 0.731 107 R CA -0.425 55.733 56.100 0.097 0.000 0.978 107 R CB 0.087 30.429 30.300 0.071 0.000 1.654 107 R HN 0.222 nan 8.270 nan 0.000 0.520 108 H N 1.065 120.157 119.070 0.036 0.000 2.404 108 H HA -0.206 4.349 4.556 -0.001 0.000 0.323 108 H C -1.175 174.176 175.328 0.039 0.000 1.029 108 H CA 1.028 57.096 56.048 0.034 0.000 1.111 108 H CB -0.601 29.175 29.762 0.024 0.000 1.524 108 H HN 0.103 nan 8.280 nan 0.000 0.394 109 L N 1.683 122.917 121.223 0.019 0.000 2.280 109 L HA 0.419 4.759 4.340 -0.001 0.000 0.287 109 L C -0.940 175.933 176.870 0.006 0.000 1.023 109 L CA -0.401 54.454 54.840 0.025 0.000 0.819 109 L CB 1.209 43.300 42.059 0.053 0.000 1.212 109 L HN 0.370 nan 8.230 nan 0.000 0.420 110 c N 6.476 125.077 118.600 0.002 0.000 2.381 110 c HA 0.714 5.284 4.570 -0.001 0.000 0.328 110 c C -1.106 173.031 174.090 0.079 0.000 1.190 110 c CA -0.656 55.697 56.329 0.040 0.000 1.369 110 c CB 0.536 43.042 42.510 -0.006 0.000 2.029 110 c HN 0.796 nan 8.230 nan 0.000 0.448 111 L N 6.155 127.453 121.223 0.125 0.000 2.322 111 L HA 0.665 5.005 4.340 -0.001 0.000 0.281 111 L C -0.443 176.532 176.870 0.175 0.000 1.014 111 L CA -0.246 54.644 54.840 0.082 0.000 0.815 111 L CB 1.428 43.514 42.059 0.046 0.000 1.247 111 L HN 0.809 nan 8.230 nan 0.000 0.421 112 W N 5.098 126.318 121.300 -0.134 0.000 2.529 112 W HA 0.447 5.106 4.660 -0.001 0.000 0.321 112 W C -1.803 174.622 176.519 -0.156 0.000 1.047 112 W CA -0.619 56.705 57.345 -0.035 0.000 1.216 112 W CB 1.417 30.874 29.460 -0.004 0.000 1.357 112 W HN 0.392 nan 8.180 nan 0.000 0.489 113 Y N 3.909 123.649 120.300 -0.933 0.000 2.429 113 Y HA 0.269 4.818 4.550 -0.001 0.000 0.342 113 Y C -0.041 175.185 175.900 -1.123 0.000 1.004 113 Y CA -0.935 56.684 58.100 -0.801 0.000 1.075 113 Y CB 1.925 40.119 38.460 -0.443 0.000 1.214 113 Y HN 0.457 nan 8.280 nan 0.000 0.455 114 N N 1.920 120.407 118.700 -0.354 0.000 2.732 114 N HA 0.216 4.955 4.740 -0.001 0.000 0.247 114 N C -1.992 173.571 175.510 0.089 0.000 1.305 114 N CA -0.403 52.605 53.050 -0.071 0.000 0.762 114 N CB 0.600 39.180 38.487 0.155 0.000 1.361 114 N HN 0.675 nan 8.380 nan 0.000 0.545 115 Q N 1.853 121.727 119.800 0.125 0.000 2.337 115 Q HA 0.605 4.944 4.340 -0.001 0.000 0.266 115 Q C -1.072 175.005 176.000 0.128 0.000 1.023 115 Q CA -0.839 55.023 55.803 0.098 0.000 0.829 115 Q CB 2.396 31.177 28.738 0.072 0.000 1.306 115 Q HN 0.378 nan 8.270 nan 0.000 0.449 116 L N 1.086 122.310 121.223 0.000 0.000 2.301 116 L HA 0.956 5.296 4.340 -0.001 0.000 0.264 116 L C -1.020 175.869 176.870 0.031 0.000 1.016 116 L CA -0.610 54.187 54.840 -0.071 0.000 0.821 116 L CB 2.192 44.037 42.059 -0.358 0.000 1.346 116 L HN 0.734 nan 8.230 nan 0.000 0.429 117 A N 0.591 123.464 122.820 0.088 0.000 2.532 117 A HA 0.568 4.887 4.320 -0.001 0.000 0.296 117 A C -2.258 175.472 177.584 0.243 0.000 1.058 117 A CA -0.396 51.727 52.037 0.143 0.000 0.729 117 A CB 0.853 19.933 19.000 0.132 0.000 1.285 117 A HN 0.462 nan 8.150 nan 0.000 0.396 118 Y N 2.108 122.461 120.300 0.089 0.000 2.356 118 Y HA 0.470 5.019 4.550 -0.001 0.000 0.334 118 Y C -0.044 175.924 175.900 0.113 0.000 0.958 118 Y CA -0.778 57.395 58.100 0.120 0.000 1.196 118 Y CB 0.672 39.232 38.460 0.167 0.000 1.137 118 Y HN 0.874 nan 8.280 nan 0.000 0.485 119 D N 3.919 124.307 120.400 -0.020 0.000 2.699 119 D HA -0.244 4.396 4.640 -0.001 0.000 0.239 119 D C 0.804 177.092 176.300 -0.020 0.000 1.136 119 D CA 1.595 55.534 54.000 -0.102 0.000 0.668 119 D CB -1.297 39.336 40.800 -0.279 0.000 1.060 119 D HN 0.680 nan 8.370 nan 0.000 0.429 120 S N -1.867 113.860 115.700 0.045 0.000 2.929 120 S HA -0.293 4.177 4.470 -0.001 0.000 0.271 120 S C 0.095 174.720 174.600 0.042 0.000 1.295 120 S CA 1.873 60.101 58.200 0.047 0.000 1.277 120 S CB -0.639 62.574 63.200 0.022 0.000 1.557 120 S HN 0.592 nan 8.310 nan 0.000 0.666 121 E N 1.361 121.589 120.200 0.047 0.000 2.191 121 E HA 0.401 4.750 4.350 -0.001 0.000 0.278 121 E C -0.493 176.151 176.600 0.072 0.000 0.972 121 E CA -0.796 55.628 56.400 0.039 0.000 0.804 121 E CB 0.742 30.446 29.700 0.007 0.000 1.110 121 E HN 0.381 nan 8.360 nan 0.000 0.394 122 D N 1.734 122.166 120.400 0.053 0.000 2.399 122 D HA 0.067 4.706 4.640 -0.001 0.000 0.241 122 D C -0.500 175.839 176.300 0.064 0.000 1.133 122 D CA 0.265 54.300 54.000 0.058 0.000 0.890 122 D CB 0.645 41.469 40.800 0.040 0.000 1.201 122 D HN 0.174 nan 8.370 nan 0.000 0.432 123 L N 4.010 125.270 121.223 0.062 0.000 2.314 123 L HA 0.322 4.661 4.340 -0.001 0.000 0.275 123 L C -1.950 174.941 176.870 0.034 0.000 1.068 123 L CA -1.850 53.029 54.840 0.064 0.000 0.894 123 L CB 0.506 42.589 42.059 0.040 0.000 1.275 123 L HN 0.197 nan 8.230 nan 0.000 0.432 124 P HA -0.063 nan 4.420 nan 0.000 0.271 124 P C 0.719 178.030 177.300 0.018 0.000 1.212 124 P CA 0.342 63.456 63.100 0.024 0.000 0.788 124 P CB 0.681 32.394 31.700 0.022 0.000 0.865 125 T N -1.811 112.754 114.554 0.018 0.000 3.156 125 T HA 0.087 4.437 4.350 -0.001 0.000 0.236 125 T C 0.732 175.443 174.700 0.017 0.000 0.978 125 T CA -0.099 62.012 62.100 0.019 0.000 1.240 125 T CB -0.284 68.599 68.868 0.025 0.000 0.951 125 T HN 0.229 nan 8.240 nan 0.000 0.420 126 L N 2.069 123.302 121.223 0.015 0.000 4.429 126 L HA -0.181 4.159 4.340 -0.001 0.000 0.422 126 L C 0.212 177.091 176.870 0.014 0.000 1.149 126 L CA 1.332 56.179 54.840 0.012 0.000 0.972 126 L CB -2.897 39.167 42.059 0.008 0.000 2.059 126 L HN 0.738 nan 8.230 nan 0.000 0.870 127 N N -0.342 118.371 118.700 0.021 0.000 2.200 127 N HA 0.248 4.988 4.740 -0.001 0.000 0.224 127 N C 0.126 175.654 175.510 0.030 0.000 1.179 127 N CA 0.315 53.382 53.050 0.028 0.000 0.877 127 N CB 0.567 39.079 38.487 0.042 0.000 1.072 127 N HN 0.363 nan 8.380 nan 0.000 0.519 128 E N -0.048 120.164 120.200 0.020 0.000 6.582 128 E HA -0.224 4.126 4.350 -0.001 0.000 0.193 128 E C -0.346 176.259 176.600 0.009 0.000 1.234 128 E CA -0.075 56.331 56.400 0.011 0.000 1.476 128 E CB -0.564 29.143 29.700 0.012 0.000 0.955 128 E HN 0.329 nan 8.360 nan 0.000 0.300 129 N N 3.357 122.052 118.700 -0.009 0.000 2.005 129 N HA -0.054 4.685 4.740 -0.001 0.000 0.191 129 N C -1.878 173.567 175.510 -0.109 0.000 1.095 129 N CA 1.857 54.884 53.050 -0.038 0.000 0.899 129 N CB -0.592 37.874 38.487 -0.035 0.000 1.062 129 N HN 0.450 nan 8.380 nan 0.000 0.449 130 P HA 0.048 nan 4.420 nan 0.000 0.269 130 P C -0.096 177.126 177.300 -0.129 0.000 1.252 130 P CA 0.271 63.147 63.100 -0.374 0.000 0.780 130 P CB 1.220 32.555 31.700 -0.608 0.000 0.829 131 S N 3.632 119.334 115.700 0.003 0.000 2.289 131 S HA 0.269 4.738 4.470 -0.001 0.000 0.193 131 S C 0.404 175.032 174.600 0.047 0.000 1.002 131 S CA 1.086 59.317 58.200 0.052 0.000 0.951 131 S CB -0.229 63.035 63.200 0.108 0.000 0.920 131 S HN 0.756 nan 8.310 nan 0.000 0.502 132 S N -1.038 114.714 115.700 0.087 0.000 2.744 132 S HA 0.464 4.933 4.470 -0.001 0.000 0.284 132 S C -0.794 173.826 174.600 0.034 0.000 0.979 132 S CA -0.776 57.460 58.200 0.060 0.000 0.870 132 S CB -0.101 63.120 63.200 0.035 0.000 1.094 132 S HN 1.178 nan 8.310 nan 0.000 0.458 133 c N 0.368 118.980 118.600 0.020 0.000 3.318 133 c HA 0.989 5.558 4.570 -0.001 0.000 0.329 133 c C 0.771 174.828 174.090 -0.055 0.000 1.449 133 c CA -0.181 56.128 56.329 -0.033 0.000 1.397 133 c CB 0.752 43.265 42.510 0.005 0.000 1.810 133 c HN 1.403 nan 8.230 nan 0.000 0.449 149 G N 1.120 109.942 108.800 0.037 0.000 2.439 149 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.212 149 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.212 149 G C 0.506 175.421 174.900 0.025 0.000 1.199 149 G CA 0.453 45.599 45.100 0.078 0.000 0.807 149 G HN 0.488 nan 8.290 nan 0.000 0.537 150 N N 1.087 119.794 118.700 0.012 0.000 2.447 150 N HA 0.136 4.876 4.740 -0.001 0.000 0.263 150 N C 0.725 176.204 175.510 -0.052 0.000 1.226 150 N CA 0.902 53.939 53.050 -0.021 0.000 0.906 150 N CB 1.580 40.048 38.487 -0.031 0.000 1.060 150 N HN 0.414 nan 8.380 nan 0.000 0.468 151 S N -0.124 115.543 115.700 -0.055 0.000 3.984 151 S HA -0.074 4.395 4.470 -0.001 0.000 0.221 151 S C 1.661 176.214 174.600 -0.078 0.000 1.149 151 S CA 0.279 58.434 58.200 -0.076 0.000 0.950 151 S CB -0.415 62.758 63.200 -0.046 0.000 1.216 151 S HN 0.542 nan 8.310 nan 0.000 0.547 152 T N 2.084 116.609 114.554 -0.048 0.000 3.007 152 T HA 0.105 4.455 4.350 -0.001 0.000 0.270 152 T C 0.705 175.382 174.700 -0.039 0.000 1.107 152 T CA 0.649 62.726 62.100 -0.037 0.000 1.118 152 T CB -1.092 67.761 68.868 -0.025 0.000 0.889 152 T HN 0.298 nan 8.240 nan 0.000 0.506 153 V N 4.020 123.906 119.914 -0.047 0.000 2.584 153 V HA 0.081 4.200 4.120 -0.001 0.000 0.303 153 V C -1.037 175.026 176.094 -0.051 0.000 1.035 153 V CA -1.127 61.146 62.300 -0.045 0.000 1.172 153 V CB -0.321 31.473 31.823 -0.049 0.000 0.896 153 V HN 0.408 nan 8.190 nan 0.000 0.486 154 P HA 0.013 nan 4.420 nan 0.000 0.296 154 P C 1.021 178.311 177.300 -0.017 0.000 1.407 154 P CA 1.669 64.759 63.100 -0.016 0.000 0.793 154 P CB -0.072 31.622 31.700 -0.010 0.000 1.675 155 H N -3.672 115.395 119.070 -0.004 0.000 3.047 155 H HA -0.187 4.368 4.556 -0.001 0.000 0.263 155 H C 0.615 175.974 175.328 0.053 0.000 1.168 155 H CA 0.233 56.281 56.048 0.000 0.000 1.152 155 H CB -3.031 26.714 29.762 -0.028 0.000 1.278 155 H HN 0.445 nan 8.280 nan 0.000 0.339 156 I N -1.278 119.348 120.570 0.093 0.000 3.543 156 I HA 0.464 4.634 4.170 -0.001 0.000 0.262 156 I C 1.573 177.757 176.117 0.113 0.000 1.301 156 I CA 0.651 62.093 61.300 0.237 0.000 1.242 156 I CB -0.071 38.021 38.000 0.153 0.000 1.402 156 I HN 2.002 nan 8.210 nan 0.000 0.671 157 S N -0.995 114.681 115.700 -0.040 0.000 3.927 157 S HA -0.474 3.996 4.470 -0.001 0.000 0.618 157 S C 1.370 175.886 174.600 -0.140 0.000 2.201 157 S CA 1.478 59.571 58.200 -0.179 0.000 4.160 157 S CB -1.623 61.516 63.200 -0.101 0.000 0.266 157 S HN 1.501 nan 8.310 nan 0.000 0.760 158 Q N 1.650 121.387 119.800 -0.104 0.000 2.689 158 Q HA -0.321 4.019 4.340 -0.001 0.000 0.242 158 Q C 0.257 176.198 176.000 -0.099 0.000 1.516 158 Q CA 3.025 58.776 55.803 -0.087 0.000 1.021 158 Q CB -1.782 26.924 28.738 -0.052 0.000 0.880 158 Q HN 1.026 nan 8.270 nan 0.000 0.589 159 D N 0.021 120.377 120.400 -0.074 0.000 2.336 159 D HA 0.185 4.825 4.640 -0.001 0.000 0.249 159 D C 1.115 177.361 176.300 -0.089 0.000 1.213 159 D CA 0.162 54.110 54.000 -0.086 0.000 0.870 159 D CB 0.287 41.038 40.800 -0.082 0.000 1.076 159 D HN 0.247 nan 8.370 nan 0.000 0.483 160 L N 5.242 126.386 121.223 -0.132 0.000 2.056 160 L HA -0.041 4.298 4.340 -0.001 0.000 0.207 160 L C 2.092 178.887 176.870 -0.125 0.000 1.078 160 L CA 1.694 56.473 54.840 -0.102 0.000 0.749 160 L CB -0.457 41.552 42.059 -0.084 0.000 0.901 160 L HN 0.463 nan 8.230 nan 0.000 0.433 161 K N -0.261 119.840 120.400 -0.498 0.000 2.032 161 K HA -0.273 4.047 4.320 -0.001 0.000 0.218 161 K C 1.966 178.328 176.600 -0.398 0.000 1.054 161 K CA 2.460 58.139 56.287 -1.014 0.000 0.941 161 K CB -0.456 31.215 32.500 -1.382 0.000 0.720 161 K HN 0.597 nan 8.250 nan 0.000 0.449 162 S N -0.646 114.912 115.700 -0.236 0.000 2.520 162 S HA -0.161 4.308 4.470 -0.001 0.000 0.249 162 S C 1.067 175.587 174.600 -0.132 0.000 0.983 162 S CA 1.476 59.592 58.200 -0.139 0.000 0.958 162 S CB -0.447 62.702 63.200 -0.087 0.000 0.750 162 S HN 0.488 nan 8.310 nan 0.000 0.527 163 H N -1.619 117.408 119.070 -0.071 0.000 3.058 163 H HA 0.356 4.911 4.556 -0.001 0.000 0.258 163 H C 2.011 177.393 175.328 0.091 0.000 1.015 163 H CA -0.276 55.780 56.048 0.013 0.000 1.210 163 H CB -0.516 29.261 29.762 0.025 0.000 1.481 163 H HN 0.408 nan 8.280 nan 0.000 0.492 164 c N 1.051 119.786 118.600 0.224 0.000 2.318 164 c HA -0.300 4.269 4.570 -0.001 0.000 0.272 164 c C 2.989 177.233 174.090 0.256 0.000 1.156 164 c CA 2.370 58.886 56.329 0.311 0.000 1.783 164 c CB -1.046 41.712 42.510 0.414 0.000 2.023 164 c HN 0.770 nan 8.230 nan 0.000 0.437 165 S N 0.779 116.583 115.700 0.173 0.000 2.380 165 S HA -0.265 4.205 4.470 -0.001 0.000 0.229 165 S C 1.169 175.845 174.600 0.126 0.000 1.043 165 S CA 2.435 60.711 58.200 0.127 0.000 1.038 165 S CB -0.865 62.367 63.200 0.052 0.000 0.872 165 S HN 0.759 nan 8.310 nan 0.000 0.456 166 D N 1.765 122.235 120.400 0.116 0.000 2.091 166 D HA 0.122 4.761 4.640 -0.001 0.000 0.199 166 D C 1.955 178.371 176.300 0.192 0.000 0.980 166 D CA 0.903 54.969 54.000 0.111 0.000 0.831 166 D CB -0.503 40.337 40.800 0.067 0.000 0.987 166 D HN 0.263 nan 8.370 nan 0.000 0.460 167 L N 0.310 121.705 121.223 0.286 0.000 2.089 167 L HA -0.209 4.131 4.340 -0.001 0.000 0.213 167 L C 2.210 179.388 176.870 0.513 0.000 1.079 167 L CA 0.568 55.668 54.840 0.433 0.000 0.758 167 L CB -0.333 42.038 42.059 0.520 0.000 0.891 167 L HN 0.138 nan 8.230 nan 0.000 0.433 168 L N -0.495 120.956 121.223 0.379 0.000 1.994 168 L HA -0.260 4.080 4.340 -0.001 0.000 0.208 168 L C 2.564 179.611 176.870 0.295 0.000 1.071 168 L CA 1.828 56.871 54.840 0.338 0.000 0.745 168 L CB -0.658 41.539 42.059 0.230 0.000 0.892 168 L HN 0.213 nan 8.230 nan 0.000 0.431 169 Q N 0.096 120.016 119.800 0.199 0.000 2.077 169 Q HA -0.226 4.113 4.340 -0.001 0.000 0.206 169 Q C 2.349 178.422 176.000 0.121 0.000 0.989 169 Q CA 3.035 58.916 55.803 0.129 0.000 0.853 169 Q CB -0.429 28.358 28.738 0.081 0.000 0.907 169 Q HN 0.555 nan 8.270 nan 0.000 0.418 170 K N -0.624 119.842 120.400 0.110 0.000 2.032 170 K HA -0.210 4.110 4.320 -0.001 0.000 0.209 170 K C 2.073 178.732 176.600 0.099 0.000 1.048 170 K CA 1.859 58.138 56.287 -0.014 0.000 0.927 170 K CB -1.508 30.867 32.500 -0.208 0.000 0.712 170 K HN 0.470 nan 8.250 nan 0.000 0.441 171 Y N 0.767 121.241 120.300 0.290 0.000 2.165 171 Y HA -0.067 4.483 4.550 -0.001 0.000 0.286 171 Y C 2.336 178.346 175.900 0.184 0.000 1.155 171 Y CA 1.696 59.971 58.100 0.292 0.000 1.164 171 Y CB -0.297 38.303 38.460 0.233 0.000 0.978 171 Y HN 0.084 nan 8.280 nan 0.000 0.513 172 L N -0.359 121.025 121.223 0.267 0.000 2.093 172 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 172 L C 2.089 179.022 176.870 0.105 0.000 1.085 172 L CA 1.469 56.386 54.840 0.128 0.000 0.755 172 L CB -0.459 41.608 42.059 0.013 0.000 0.904 172 L HN 0.316 nan 8.230 nan 0.000 0.435 173 E N -0.162 120.091 120.200 0.088 0.000 2.208 173 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 173 E C 1.463 178.103 176.600 0.067 0.000 0.988 173 E CA 0.540 56.971 56.400 0.052 0.000 0.828 173 E CB 0.166 29.874 29.700 0.013 0.000 0.763 173 E HN 0.284 nan 8.360 nan 0.000 0.478 174 K N -0.156 120.306 120.400 0.104 0.000 2.404 174 K HA 0.107 4.426 4.320 -0.001 0.000 0.194 174 K C 1.158 177.888 176.600 0.216 0.000 1.023 174 K CA 0.300 56.661 56.287 0.122 0.000 1.094 174 K CB 1.188 33.753 32.500 0.108 0.000 0.841 174 K HN 0.133 nan 8.250 nan 0.000 0.523 175 G N 0.634 109.587 108.800 0.255 0.000 4.008 175 G HA2 0.021 3.980 3.960 -0.001 0.000 0.278 175 G HA3 0.021 3.980 3.960 -0.001 0.000 0.278 175 G C 0.784 175.795 174.900 0.185 0.000 1.021 175 G CA -0.339 44.974 45.100 0.354 0.000 0.833 175 G HN 0.058 nan 8.290 nan 0.000 0.454 176 K N 0.786 121.259 120.400 0.120 0.000 2.108 176 K HA -0.303 4.016 4.320 -0.001 0.000 0.219 176 K C 1.973 178.591 176.600 0.030 0.000 1.054 176 K CA 2.201 58.526 56.287 0.063 0.000 0.945 176 K CB -0.051 32.480 32.500 0.051 0.000 0.728 176 K HN 0.277 nan 8.250 nan 0.000 0.462 177 E N -0.110 120.103 120.200 0.022 0.000 2.110 177 E HA -0.121 4.229 4.350 -0.001 0.000 0.193 177 E C 2.018 178.549 176.600 -0.115 0.000 0.988 177 E CA 1.144 57.527 56.400 -0.029 0.000 0.804 177 E CB 0.077 29.766 29.700 -0.019 0.000 0.745 177 E HN 0.231 nan 8.360 nan 0.000 0.458 178 R N -0.593 119.800 120.500 -0.178 0.000 2.195 178 R HA 0.213 4.552 4.340 -0.001 0.000 0.197 178 R C 2.221 178.311 176.300 -0.351 0.000 0.990 178 R CA 0.225 56.072 56.100 -0.422 0.000 1.048 178 R CB 0.093 29.862 30.300 -0.885 0.000 0.997 178 R HN 0.182 nan 8.270 nan 0.000 0.502 179 L N 0.733 121.886 121.223 -0.116 0.000 2.095 179 L HA 0.013 4.353 4.340 -0.001 0.000 0.204 179 L C 1.285 178.218 176.870 0.106 0.000 1.080 179 L CA 0.897 55.760 54.840 0.037 0.000 0.759 179 L CB -0.002 42.139 42.059 0.137 0.000 0.914 179 L HN 0.082 nan 8.230 nan 0.000 0.439 180 L N 0.751 122.012 121.223 0.063 0.000 3.035 180 L HA 0.204 4.543 4.340 -0.001 0.000 0.232 180 L C 0.590 177.522 176.870 0.103 0.000 1.341 180 L CA -0.096 54.814 54.840 0.117 0.000 1.177 180 L CB -0.418 41.684 42.059 0.073 0.000 1.555 180 L HN 0.203 nan 8.230 nan 0.000 0.473 181 R N -0.149 120.407 120.500 0.094 0.000 2.700 181 R HA 0.570 4.910 4.340 -0.001 0.000 0.253 181 R C -0.324 176.129 176.300 0.256 0.000 1.091 181 R CA -0.333 55.804 56.100 0.061 0.000 1.104 181 R CB 1.687 31.882 30.300 -0.174 0.000 1.202 181 R HN 0.003 nan 8.270 nan 0.000 0.532 182 S N 1.095 116.943 115.700 0.247 0.000 2.908 182 S HA 0.111 4.581 4.470 -0.001 0.000 0.140 182 S C -2.000 172.767 174.600 0.277 0.000 0.890 182 S CA -0.707 57.697 58.200 0.339 0.000 0.995 182 S CB 0.032 63.376 63.200 0.239 0.000 1.660 182 S HN 0.627 nan 8.310 nan 0.000 0.507 183 D N 4.902 125.475 120.400 0.289 0.000 2.325 183 D HA 0.296 4.935 4.640 -0.001 0.000 0.251 183 D C -2.086 174.315 176.300 0.169 0.000 1.196 183 D CA -1.084 53.024 54.000 0.180 0.000 0.866 183 D CB 1.201 42.072 40.800 0.119 0.000 1.101 183 D HN 0.331 nan 8.370 nan 0.000 0.476 184 P HA 0.181 nan 4.420 nan 0.000 0.272 184 P C -2.691 174.614 177.300 0.009 0.000 1.230 184 P CA -1.281 61.837 63.100 0.031 0.000 0.788 184 P CB 0.106 31.851 31.700 0.075 0.000 0.949 185 P HA 0.183 nan 4.420 nan 0.000 0.274 185 P C -0.566 176.792 177.300 0.096 0.000 1.237 185 P CA 0.097 63.265 63.100 0.113 0.000 0.793 185 P CB 0.245 31.969 31.700 0.041 0.000 0.977 186 K N 1.097 121.582 120.400 0.141 0.000 2.307 186 K HA 0.747 5.066 4.320 -0.001 0.000 0.263 186 K C -0.336 176.373 176.600 0.182 0.000 0.973 186 K CA -0.628 55.725 56.287 0.111 0.000 0.846 186 K CB 2.085 34.633 32.500 0.079 0.000 1.100 186 K HN 0.489 nan 8.250 nan 0.000 0.438 187 A N 2.676 125.586 122.820 0.150 0.000 2.309 187 A HA 0.876 5.196 4.320 -0.001 0.000 0.317 187 A C -0.755 176.991 177.584 0.270 0.000 1.134 187 A CA -0.439 51.710 52.037 0.186 0.000 0.866 187 A CB 0.971 20.002 19.000 0.052 0.000 1.329 187 A HN 1.016 nan 8.150 nan 0.000 0.477 188 H N -2.351 116.750 119.070 0.052 0.000 2.947 188 H HA 0.318 4.873 4.556 -0.001 0.000 0.273 188 H C -2.457 172.905 175.328 0.056 0.000 1.283 188 H CA -0.574 55.473 56.048 -0.001 0.000 1.490 188 H CB -0.485 29.249 29.762 -0.047 0.000 1.935 188 H HN 0.601 nan 8.280 nan 0.000 0.501 189 V N 2.626 122.480 119.914 -0.101 0.000 2.483 189 V HA 0.548 4.668 4.120 -0.001 0.000 0.295 189 V C 0.605 176.597 176.094 -0.170 0.000 1.035 189 V CA 0.019 62.257 62.300 -0.104 0.000 0.896 189 V CB 1.545 33.332 31.823 -0.060 0.000 0.986 189 V HN 0.964 nan 8.190 nan 0.000 0.447 190 T N 2.121 116.668 114.554 -0.011 0.000 2.807 190 T HA 0.619 4.968 4.350 -0.001 0.000 0.279 190 T C -0.541 174.284 174.700 0.209 0.000 0.993 190 T CA -0.828 61.317 62.100 0.074 0.000 0.970 190 T CB 1.570 70.581 68.868 0.238 0.000 0.950 190 T HN 0.606 nan 8.240 nan 0.000 0.441 191 R N 1.687 122.358 120.500 0.285 0.000 2.294 191 R HA 0.431 4.770 4.340 -0.001 0.000 0.319 191 R C -1.183 175.373 176.300 0.427 0.000 0.984 191 R CA -0.652 55.705 56.100 0.427 0.000 0.861 191 R CB 0.476 31.179 30.300 0.672 0.000 1.104 191 R HN 0.742 nan 8.270 nan 0.000 0.451 192 H N 4.514 123.626 119.070 0.070 0.000 2.860 192 H HA 0.252 4.808 4.556 -0.001 0.000 0.312 192 H C -2.226 173.112 175.328 0.017 0.000 0.995 192 H CA -2.238 53.831 56.048 0.034 0.000 1.311 192 H CB 1.363 31.128 29.762 0.006 0.000 1.478 192 H HN 0.430 nan 8.280 nan 0.000 0.508 193 P HA -0.020 nan 4.420 nan 0.000 0.263 193 P C -0.047 177.277 177.300 0.041 0.000 1.195 193 P CA -0.064 63.060 63.100 0.042 0.000 0.762 193 P CB 1.008 32.717 31.700 0.015 0.000 0.799 194 R N 5.521 126.035 120.500 0.024 0.000 2.391 194 R HA 0.272 4.611 4.340 -0.001 0.000 0.310 194 R C -2.053 174.251 176.300 0.007 0.000 1.174 194 R CA -2.073 54.037 56.100 0.017 0.000 1.118 194 R CB 0.154 30.456 30.300 0.002 0.000 1.134 194 R HN 0.258 nan 8.270 nan 0.000 0.524 195 P HA 0.012 nan 4.420 nan 0.000 0.235 195 P C -0.861 176.440 177.300 0.002 0.000 1.670 195 P CA 0.561 63.663 63.100 0.003 0.000 1.017 195 P CB 0.213 31.916 31.700 0.005 0.000 1.945 196 E N -0.476 119.724 120.200 -0.001 0.000 2.753 196 E HA 0.280 4.630 4.350 -0.001 0.000 0.218 196 E C 1.322 177.919 176.600 -0.006 0.000 0.956 196 E CA 0.227 56.626 56.400 -0.002 0.000 1.244 196 E CB 0.204 29.904 29.700 0.000 0.000 1.114 196 E HN 0.200 nan 8.360 nan 0.000 0.530 197 G N 0.513 109.308 108.800 -0.009 0.000 2.176 197 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.232 197 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.232 197 G C -0.061 174.827 174.900 -0.020 0.000 0.986 197 G CA 0.130 45.222 45.100 -0.013 0.000 0.643 197 G HN 0.194 nan 8.290 nan 0.000 0.522 198 D N -1.457 118.929 120.400 -0.024 0.000 2.636 198 D HA 0.744 5.383 4.640 -0.001 0.000 0.275 198 D C -0.425 175.851 176.300 -0.041 0.000 1.130 198 D CA -0.284 53.692 54.000 -0.040 0.000 1.031 198 D CB 2.169 42.941 40.800 -0.045 0.000 1.451 198 D HN 0.263 nan 8.370 nan 0.000 0.505 199 V N 0.168 120.041 119.914 -0.068 0.000 2.823 199 V HA 0.622 4.741 4.120 -0.001 0.000 0.312 199 V C -0.286 175.753 176.094 -0.091 0.000 1.072 199 V CA -0.714 61.553 62.300 -0.054 0.000 0.937 199 V CB 2.082 33.872 31.823 -0.054 0.000 1.013 199 V HN 0.770 nan 8.190 nan 0.000 0.430 200 T N 2.405 116.932 114.554 -0.046 0.000 2.797 200 T HA 0.773 5.123 4.350 -0.001 0.000 0.279 200 T C -0.849 173.800 174.700 -0.084 0.000 0.991 200 T CA -0.587 61.454 62.100 -0.099 0.000 0.979 200 T CB 1.164 69.984 68.868 -0.080 0.000 0.943 200 T HN 0.379 nan 8.240 nan 0.000 0.444 201 L N 2.977 124.078 121.223 -0.204 0.000 2.305 201 L HA 0.569 4.909 4.340 -0.001 0.000 0.284 201 L C 0.285 177.134 176.870 -0.035 0.000 1.013 201 L CA -0.892 53.868 54.840 -0.134 0.000 0.819 201 L CB 1.788 43.650 42.059 -0.329 0.000 1.227 201 L HN 0.653 nan 8.230 nan 0.000 0.417 202 R N 2.933 123.481 120.500 0.080 0.000 2.310 202 R HA 0.354 4.693 4.340 -0.001 0.000 0.324 202 R C -1.043 175.373 176.300 0.193 0.000 0.955 202 R CA -0.407 55.732 56.100 0.065 0.000 0.830 202 R CB 1.358 31.469 30.300 -0.315 0.000 1.154 202 R HN 0.652 nan 8.270 nan 0.000 0.458 203 c N 6.996 125.763 118.600 0.279 0.000 2.281 203 c HA 0.452 5.021 4.570 -0.001 0.000 0.336 203 c C -0.838 173.207 174.090 -0.074 0.000 1.217 203 c CA -0.627 55.719 56.329 0.029 0.000 1.730 203 c CB -0.856 41.472 42.510 -0.303 0.000 2.338 203 c HN 0.847 nan 8.230 nan 0.000 0.521 204 W N 4.249 125.452 121.300 -0.161 0.000 2.469 204 W HA 0.603 5.263 4.660 -0.001 0.000 0.320 204 W C -0.018 176.522 176.519 0.035 0.000 1.086 204 W CA -0.412 56.897 57.345 -0.061 0.000 1.211 204 W CB 1.328 30.616 29.460 -0.286 0.000 1.298 204 W HN 0.852 nan 8.180 nan 0.000 0.525 205 A N 4.699 127.754 122.820 0.392 0.000 2.375 205 A HA 0.822 5.141 4.320 -0.001 0.000 0.291 205 A C -1.405 176.514 177.584 0.558 0.000 1.160 205 A CA -0.585 51.678 52.037 0.376 0.000 0.747 205 A CB 0.483 19.611 19.000 0.212 0.000 1.170 205 A HN 0.655 nan 8.150 nan 0.000 0.458 206 L N 1.290 122.767 121.223 0.424 0.000 2.354 206 L HA 0.729 5.068 4.340 -0.001 0.000 0.264 206 L C 1.229 178.150 176.870 0.085 0.000 1.008 206 L CA -0.426 54.562 54.840 0.245 0.000 0.819 206 L CB 1.963 44.153 42.059 0.218 0.000 1.339 206 L HN 1.204 nan 8.230 nan 0.000 0.420 207 G N 1.635 110.356 108.800 -0.130 0.000 2.258 207 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.274 207 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.274 207 G C -0.169 174.674 174.900 -0.094 0.000 1.021 207 G CA 0.608 45.619 45.100 -0.148 0.000 0.798 207 G HN 0.547 nan 8.290 nan 0.000 0.507 208 F N -1.801 118.181 119.950 0.053 0.000 2.371 208 F HA 0.773 5.300 4.527 -0.001 0.000 0.329 208 F C 1.068 176.996 175.800 0.214 0.000 1.107 208 F CA -2.185 55.802 58.000 -0.021 0.000 1.137 208 F CB 0.442 39.273 39.000 -0.282 0.000 1.214 208 F HN -0.004 nan 8.300 nan 0.000 0.536 209 Y N 2.120 122.635 120.300 0.359 0.000 2.618 209 Y HA 0.365 4.914 4.550 -0.001 0.000 0.236 209 Y C -2.026 174.233 175.900 0.598 0.000 0.993 209 Y CA -0.768 57.571 58.100 0.398 0.000 1.043 209 Y CB -1.331 37.279 38.460 0.251 0.000 1.041 209 Y HN 0.373 nan 8.280 nan 0.000 0.468 210 P HA -0.048 nan 4.420 nan 0.000 0.259 210 P C -0.245 177.058 177.300 0.005 0.000 1.163 210 P CA 1.304 64.102 63.100 -0.503 0.000 0.760 210 P CB 0.316 31.823 31.700 -0.322 0.000 0.762 211 A N 4.079 126.754 122.820 -0.242 0.000 2.076 211 A HA -0.142 4.177 4.320 -0.001 0.000 0.220 211 A C 0.680 178.200 177.584 -0.108 0.000 1.160 211 A CA 1.065 52.914 52.037 -0.314 0.000 0.653 211 A CB -0.811 17.530 19.000 -1.099 0.000 0.801 211 A HN 0.494 nan 8.150 nan 0.000 0.455 212 D N -0.032 120.276 120.400 -0.153 0.000 2.412 212 D HA 0.364 5.003 4.640 -0.001 0.000 0.257 212 D C -0.342 175.874 176.300 -0.140 0.000 1.217 212 D CA 0.749 54.654 54.000 -0.158 0.000 0.897 212 D CB 0.887 41.580 40.800 -0.179 0.000 1.132 212 D HN 0.454 nan 8.370 nan 0.000 0.493 213 I N 0.663 121.139 120.570 -0.157 0.000 2.908 213 I HA 0.264 4.433 4.170 -0.001 0.000 0.300 213 I C -1.337 174.694 176.117 -0.144 0.000 1.385 213 I CA -0.409 60.786 61.300 -0.174 0.000 1.004 213 I CB 2.429 40.135 38.000 -0.491 0.000 1.309 213 I HN 0.325 nan 8.210 nan 0.000 0.449 214 T N 5.069 119.581 114.554 -0.071 0.000 2.916 214 T HA 0.697 5.046 4.350 -0.001 0.000 0.298 214 T C -1.175 173.551 174.700 0.044 0.000 1.031 214 T CA -0.684 61.393 62.100 -0.040 0.000 0.993 214 T CB 1.480 70.303 68.868 -0.075 0.000 1.045 214 T HN 0.470 nan 8.240 nan 0.000 0.454 215 L N 3.064 124.281 121.223 -0.009 0.000 2.362 215 L HA 0.851 5.190 4.340 -0.001 0.000 0.271 215 L C 0.267 177.128 176.870 -0.015 0.000 1.002 215 L CA -0.932 53.890 54.840 -0.030 0.000 0.818 215 L CB 2.441 44.438 42.059 -0.103 0.000 1.298 215 L HN 1.076 nan 8.230 nan 0.000 0.420 216 T N -2.715 111.823 114.554 -0.026 0.000 2.883 216 T HA 0.559 4.908 4.350 -0.001 0.000 0.301 216 T C -1.572 173.100 174.700 -0.046 0.000 1.158 216 T CA -0.721 61.394 62.100 0.025 0.000 1.007 216 T CB 1.469 70.395 68.868 0.096 0.000 1.186 216 T HN 0.449 nan 8.240 nan 0.000 0.499 217 W N 1.037 122.413 121.300 0.128 0.000 2.471 217 W HA 0.566 5.225 4.660 -0.001 0.000 0.318 217 W C 0.061 176.650 176.519 0.116 0.000 1.034 217 W CA -0.580 56.862 57.345 0.162 0.000 1.224 217 W CB 1.977 31.540 29.460 0.172 0.000 1.335 217 W HN 0.657 nan 8.180 nan 0.000 0.452 218 Q N 2.950 122.994 119.800 0.407 0.000 2.322 218 Q HA 0.473 4.813 4.340 -0.001 0.000 0.265 218 Q C -1.295 174.773 176.000 0.113 0.000 0.985 218 Q CA -1.126 54.789 55.803 0.188 0.000 0.849 218 Q CB 1.949 30.743 28.738 0.094 0.000 1.274 218 Q HN 0.385 nan 8.270 nan 0.000 0.449 219 L N 4.045 125.227 121.223 -0.070 0.000 2.298 219 L HA 0.348 4.687 4.340 -0.001 0.000 0.284 219 L C -0.057 176.711 176.870 -0.170 0.000 1.013 219 L CA 0.441 55.088 54.840 -0.322 0.000 0.824 219 L CB 0.774 42.486 42.059 -0.577 0.000 1.221 219 L HN 0.905 nan 8.230 nan 0.000 0.418 220 N N 4.087 122.715 118.700 -0.120 0.000 2.714 220 N HA -0.216 4.523 4.740 -0.001 0.000 0.250 220 N C 0.756 176.252 175.510 -0.024 0.000 1.117 220 N CA 0.770 53.788 53.050 -0.053 0.000 0.719 220 N CB -0.576 37.872 38.487 -0.065 0.000 1.081 220 N HN 1.318 nan 8.380 nan 0.000 0.557 221 G N 0.167 108.963 108.800 -0.006 0.000 2.165 221 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.226 221 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.226 221 G C -0.465 174.420 174.900 -0.025 0.000 1.035 221 G CA 0.509 45.607 45.100 -0.003 0.000 0.744 221 G HN 0.624 nan 8.290 nan 0.000 0.501 222 E N 0.193 120.375 120.200 -0.030 0.000 2.275 222 E HA 0.376 4.726 4.350 -0.001 0.000 0.270 222 E C 0.126 176.720 176.600 -0.010 0.000 0.882 222 E CA -0.850 55.534 56.400 -0.028 0.000 0.758 222 E CB 1.019 30.703 29.700 -0.027 0.000 1.195 222 E HN 0.291 nan 8.360 nan 0.000 0.419 223 E N 2.986 123.178 120.200 -0.013 0.000 2.534 223 E HA -0.022 4.328 4.350 -0.001 0.000 0.264 223 E C -0.336 176.293 176.600 0.049 0.000 0.981 223 E CA 0.677 57.087 56.400 0.017 0.000 0.948 223 E CB 0.645 30.343 29.700 -0.003 0.000 0.934 223 E HN 0.407 nan 8.360 nan 0.000 0.459 224 L N 2.639 123.926 121.223 0.106 0.000 2.313 224 L HA 0.355 4.695 4.340 -0.001 0.000 0.283 224 L C 0.379 177.313 176.870 0.107 0.000 1.013 224 L CA -0.458 54.451 54.840 0.114 0.000 0.816 224 L CB 1.662 43.832 42.059 0.184 0.000 1.236 224 L HN 0.647 nan 8.230 nan 0.000 0.419 225 T N -1.800 112.795 114.554 0.068 0.000 2.838 225 T HA 0.292 4.641 4.350 -0.001 0.000 0.292 225 T C 0.190 174.915 174.700 0.041 0.000 1.113 225 T CA -0.587 61.545 62.100 0.053 0.000 1.008 225 T CB 1.930 70.816 68.868 0.030 0.000 1.259 225 T HN 0.652 nan 8.240 nan 0.000 0.520 226 Q N -0.727 119.091 119.800 0.030 0.000 2.264 226 Q HA -0.263 4.076 4.340 -0.001 0.000 0.207 226 Q C -0.260 175.755 176.000 0.024 0.000 0.702 226 Q CA 2.101 57.916 55.803 0.021 0.000 1.411 226 Q CB -1.028 27.719 28.738 0.016 0.000 1.717 226 Q HN 0.829 nan 8.270 nan 0.000 0.683 227 D N -0.585 119.835 120.400 0.034 0.000 2.556 227 D HA 0.221 4.861 4.640 -0.001 0.000 0.237 227 D C 0.060 176.376 176.300 0.026 0.000 1.296 227 D CA -0.025 53.991 54.000 0.028 0.000 0.807 227 D CB 0.371 41.191 40.800 0.033 0.000 1.084 227 D HN 0.321 nan 8.370 nan 0.000 0.510 228 M N 0.783 120.412 119.600 0.049 0.000 2.705 228 M HA 0.339 4.818 4.480 -0.001 0.000 0.311 228 M C -1.221 175.120 176.300 0.068 0.000 1.214 228 M CA -0.418 54.927 55.300 0.075 0.000 0.920 228 M CB 2.979 35.671 32.600 0.152 0.000 1.687 228 M HN -0.324 nan 8.290 nan 0.000 0.481 229 E N 2.644 122.903 120.200 0.098 0.000 2.234 229 E HA 0.511 4.860 4.350 -0.001 0.000 0.266 229 E C -2.086 174.501 176.600 -0.023 0.000 0.877 229 E CA -0.542 55.889 56.400 0.053 0.000 0.758 229 E CB 1.829 31.592 29.700 0.104 0.000 1.170 229 E HN 0.690 nan 8.360 nan 0.000 0.415 230 L N 4.370 125.515 121.223 -0.130 0.000 2.365 230 L HA 0.506 4.846 4.340 -0.001 0.000 0.273 230 L C -0.569 176.076 176.870 -0.374 0.000 1.000 230 L CA -1.162 53.527 54.840 -0.252 0.000 0.819 230 L CB 1.975 43.948 42.059 -0.144 0.000 1.284 230 L HN 0.406 nan 8.230 nan 0.000 0.418 231 V N -0.651 118.907 119.914 -0.593 0.000 2.483 231 V HA 0.458 4.578 4.120 -0.001 0.000 0.295 231 V C -0.025 175.870 176.094 -0.332 0.000 1.035 231 V CA -1.095 60.884 62.300 -0.535 0.000 0.896 231 V CB 1.393 32.696 31.823 -0.867 0.000 0.986 231 V HN 0.566 nan 8.190 nan 0.000 0.447 232 E N 2.487 122.563 120.200 -0.207 0.000 2.502 232 E HA 0.070 4.420 4.350 -0.001 0.000 0.261 232 E C 0.804 177.342 176.600 -0.105 0.000 0.974 232 E CA 0.455 56.777 56.400 -0.130 0.000 0.936 232 E CB 0.602 30.250 29.700 -0.087 0.000 0.926 232 E HN 1.049 nan 8.360 nan 0.000 0.459 233 T N 1.643 116.162 114.554 -0.059 0.000 2.902 233 T HA 0.277 4.626 4.350 -0.001 0.000 0.301 233 T C 0.157 174.906 174.700 0.082 0.000 1.012 233 T CA -0.581 61.544 62.100 0.041 0.000 1.151 233 T CB 0.275 69.204 68.868 0.103 0.000 0.946 233 T HN 0.385 nan 8.240 nan 0.000 0.542 234 R N 3.741 124.329 120.500 0.146 0.000 2.787 234 R HA 0.704 5.043 4.340 -0.001 0.000 0.271 234 R C -2.741 173.733 176.300 0.290 0.000 0.993 234 R CA -2.445 53.761 56.100 0.177 0.000 0.993 234 R CB 0.536 30.904 30.300 0.113 0.000 1.155 234 R HN 0.425 nan 8.270 nan 0.000 0.486 235 P HA 0.088 nan 4.420 nan 0.000 0.284 235 P C -0.433 176.847 177.300 -0.033 0.000 1.253 235 P CA -0.353 62.802 63.100 0.092 0.000 0.800 235 P CB 1.757 33.519 31.700 0.103 0.000 0.961 236 A N 2.829 125.551 122.820 -0.164 0.000 2.123 236 A HA 0.303 4.623 4.320 -0.001 0.000 0.214 236 A C 1.685 179.217 177.584 -0.087 0.000 1.152 236 A CA 1.329 53.306 52.037 -0.100 0.000 0.728 236 A CB -1.238 17.678 19.000 -0.139 0.000 0.814 236 A HN 0.704 nan 8.150 nan 0.000 0.464 237 G N 0.121 108.848 108.800 -0.122 0.000 2.234 237 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.235 237 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.235 237 G C 0.630 175.475 174.900 -0.092 0.000 0.997 237 G CA 0.877 45.932 45.100 -0.076 0.000 0.623 237 G HN 0.809 nan 8.290 nan 0.000 0.514 238 D N 0.473 120.794 120.400 -0.132 0.000 2.369 238 D HA 0.400 5.040 4.640 -0.001 0.000 0.211 238 D C 1.667 177.857 176.300 -0.183 0.000 1.077 238 D CA 0.859 54.782 54.000 -0.129 0.000 0.842 238 D CB -0.248 40.483 40.800 -0.116 0.000 0.947 238 D HN 1.634 nan 8.370 nan 0.000 0.509 239 G N 0.060 108.710 108.800 -0.250 0.000 2.192 239 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.193 239 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.193 239 G C 0.402 175.080 174.900 -0.369 0.000 0.999 239 G CA 0.285 45.206 45.100 -0.298 0.000 0.659 239 G HN 0.778 nan 8.290 nan 0.000 0.503 240 T N -1.600 112.686 114.554 -0.447 0.000 2.858 240 T HA 0.848 5.197 4.350 -0.001 0.000 0.285 240 T C -0.489 173.713 174.700 -0.830 0.000 1.052 240 T CA -0.972 60.856 62.100 -0.453 0.000 1.009 240 T CB 2.403 71.115 68.868 -0.259 0.000 1.241 240 T HN 0.478 nan 8.240 nan 0.000 0.542 241 F N -0.134 119.543 119.950 -0.456 0.000 2.611 241 F HA 0.657 5.183 4.527 -0.001 0.000 0.324 241 F C 0.235 175.441 175.800 -0.991 0.000 1.061 241 F CA -1.009 56.666 58.000 -0.543 0.000 0.954 241 F CB 2.310 41.139 39.000 -0.285 0.000 1.301 241 F HN 0.579 nan 8.300 nan 0.000 0.482 242 Q N 0.995 120.704 119.800 -0.152 0.000 2.433 242 Q HA 0.711 5.050 4.340 -0.001 0.000 0.279 242 Q C -1.362 174.850 176.000 0.353 0.000 1.105 242 Q CA -1.346 54.510 55.803 0.088 0.000 0.815 242 Q CB 3.727 32.590 28.738 0.208 0.000 1.403 242 Q HN 0.571 nan 8.270 nan 0.000 0.435 243 K N 1.119 121.779 120.400 0.433 0.000 2.625 243 K HA 0.474 4.793 4.320 -0.001 0.000 0.284 243 K C -2.112 174.546 176.600 0.097 0.000 0.984 243 K CA -0.618 55.774 56.287 0.176 0.000 0.865 243 K CB 1.925 34.532 32.500 0.178 0.000 1.468 243 K HN 0.804 nan 8.250 nan 0.000 0.407 244 W N 0.906 122.063 121.300 -0.238 0.000 3.296 244 W HA 0.775 5.434 4.660 -0.001 0.000 0.314 244 W C -2.076 174.275 176.519 -0.280 0.000 1.238 244 W CA -0.957 56.120 57.345 -0.446 0.000 1.193 244 W CB 1.170 29.918 29.460 -1.186 0.000 1.383 244 W HN 0.697 nan 8.180 nan 0.000 0.545 245 A N 1.725 124.697 122.820 0.254 0.000 2.371 245 A HA 0.944 5.263 4.320 -0.001 0.000 0.311 245 A C -1.202 176.811 177.584 0.715 0.000 1.068 245 A CA -0.393 51.853 52.037 0.347 0.000 0.744 245 A CB 1.452 20.555 19.000 0.171 0.000 1.239 245 A HN 1.395 nan 8.150 nan 0.000 0.435 246 A N 0.789 123.990 122.820 0.635 0.000 2.479 246 A HA 0.923 5.242 4.320 -0.001 0.000 0.296 246 A C -0.573 176.994 177.584 -0.027 0.000 1.121 246 A CA -0.107 52.151 52.037 0.369 0.000 0.743 246 A CB 1.539 20.657 19.000 0.197 0.000 1.323 246 A HN 2.309 nan 8.150 nan 0.000 0.415 247 V N -1.387 118.275 119.914 -0.419 0.000 3.120 247 V HA 0.805 4.924 4.120 -0.001 0.000 0.303 247 V C -0.286 175.578 176.094 -0.383 0.000 1.238 247 V CA -0.652 61.383 62.300 -0.442 0.000 1.008 247 V CB 0.924 32.332 31.823 -0.692 0.000 1.064 247 V HN 1.700 nan 8.190 nan 0.000 0.434 248 V N 1.093 120.861 119.914 -0.244 0.000 2.465 248 V HA 0.939 5.058 4.120 -0.001 0.000 0.279 248 V C -0.196 175.732 176.094 -0.277 0.000 1.045 248 V CA -0.301 61.876 62.300 -0.205 0.000 0.938 248 V CB 0.940 32.700 31.823 -0.104 0.000 0.986 248 V HN 0.991 nan 8.190 nan 0.000 0.467 249 V N 4.533 124.258 119.914 -0.314 0.000 2.971 249 V HA 0.499 4.618 4.120 -0.001 0.000 0.309 249 V C -2.616 173.353 176.094 -0.208 0.000 1.130 249 V CA -1.866 60.197 62.300 -0.394 0.000 0.964 249 V CB 2.398 33.710 31.823 -0.852 0.000 1.029 249 V HN 0.766 nan 8.190 nan 0.000 0.427 250 P HA 0.150 nan 4.420 nan 0.000 0.268 250 P C -0.412 176.845 177.300 -0.072 0.000 1.205 250 P CA -0.296 62.768 63.100 -0.060 0.000 0.771 250 P CB 0.256 31.951 31.700 -0.008 0.000 0.858 251 L N 2.535 123.722 121.223 -0.060 0.000 2.628 251 L HA -0.084 4.255 4.340 -0.001 0.000 0.292 251 L C 1.943 178.773 176.870 -0.067 0.000 1.250 251 L CA 1.732 56.533 54.840 -0.064 0.000 0.892 251 L CB -1.822 40.208 42.059 -0.048 0.000 1.138 251 L HN 0.891 nan 8.230 nan 0.000 0.502 252 G N 2.729 111.472 108.800 -0.096 0.000 2.196 252 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.268 252 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.268 252 G C 1.090 175.947 174.900 -0.073 0.000 0.975 252 G CA 0.465 45.504 45.100 -0.101 0.000 0.648 252 G HN 0.598 nan 8.290 nan 0.000 0.538 253 K N 0.748 121.119 120.400 -0.049 0.000 2.505 253 K HA 0.382 4.701 4.320 -0.001 0.000 0.192 253 K C 2.145 178.774 176.600 0.049 0.000 1.025 253 K CA 1.281 57.585 56.287 0.029 0.000 1.086 253 K CB -0.554 31.992 32.500 0.078 0.000 0.840 253 K HN 0.796 nan 8.250 nan 0.000 0.514 254 E N 2.024 122.187 120.200 -0.061 0.000 2.020 254 E HA -0.271 4.079 4.350 -0.001 0.000 0.229 254 E C 1.565 178.245 176.600 0.134 0.000 1.022 254 E CA 1.648 58.018 56.400 -0.049 0.000 0.903 254 E CB -0.842 28.641 29.700 -0.362 0.000 0.812 254 E HN 0.240 nan 8.360 nan 0.000 0.529 255 Q N 0.303 120.151 119.800 0.079 0.000 2.421 255 Q HA -0.185 4.154 4.340 -0.001 0.000 0.215 255 Q C 2.434 178.554 176.000 0.201 0.000 0.994 255 Q CA 1.694 57.593 55.803 0.160 0.000 0.909 255 Q CB -0.721 28.066 28.738 0.082 0.000 0.920 255 Q HN 0.644 nan 8.270 nan 0.000 0.451 256 S N -0.391 115.447 115.700 0.230 0.000 2.355 256 S HA -0.086 4.383 4.470 -0.001 0.000 0.222 256 S C 0.357 175.116 174.600 0.265 0.000 1.031 256 S CA 0.667 59.004 58.200 0.228 0.000 0.993 256 S CB -0.167 63.184 63.200 0.251 0.000 0.859 256 S HN 0.316 nan 8.310 nan 0.000 0.453 257 Y N 2.297 122.691 120.300 0.158 0.000 2.304 257 Y HA 0.433 4.982 4.550 -0.001 0.000 0.327 257 Y C 1.032 177.156 175.900 0.373 0.000 1.209 257 Y CA -0.821 57.426 58.100 0.245 0.000 1.299 257 Y CB 0.417 38.979 38.460 0.171 0.000 1.249 257 Y HN 0.077 nan 8.280 nan 0.000 0.519 258 T N -0.698 114.199 114.554 0.573 0.000 2.903 258 T HA 0.538 4.888 4.350 -0.001 0.000 0.299 258 T C -1.185 173.701 174.700 0.310 0.000 1.093 258 T CA -0.904 61.443 62.100 0.411 0.000 1.002 258 T CB 1.316 70.334 68.868 0.250 0.000 1.127 258 T HN 0.802 nan 8.240 nan 0.000 0.488 259 c N 2.839 121.353 118.600 -0.143 0.000 2.351 259 c HA 0.790 5.360 4.570 -0.001 0.000 0.326 259 c C -0.980 172.859 174.090 -0.420 0.000 1.272 259 c CA -0.284 55.708 56.329 -0.561 0.000 1.650 259 c CB -0.728 41.137 42.510 -1.076 0.000 2.257 259 c HN 1.059 nan 8.230 nan 0.000 0.505 260 H N 2.751 121.634 119.070 -0.311 0.000 2.489 260 H HA 0.613 5.169 4.556 -0.001 0.000 0.343 260 H C -0.530 174.619 175.328 -0.299 0.000 1.086 260 H CA -0.324 55.553 56.048 -0.286 0.000 1.198 260 H CB 1.643 31.291 29.762 -0.191 0.000 1.490 260 H HN 0.476 nan 8.280 nan 0.000 0.504 261 V N 4.761 124.488 119.914 -0.311 0.000 2.407 261 V HA 0.239 4.359 4.120 -0.001 0.000 0.291 261 V C -1.012 174.919 176.094 -0.272 0.000 1.018 261 V CA -0.821 61.357 62.300 -0.203 0.000 0.842 261 V CB 0.269 31.997 31.823 -0.158 0.000 0.996 261 V HN 0.658 nan 8.190 nan 0.000 0.426 262 Y N 4.059 124.337 120.300 -0.037 0.000 2.341 262 Y HA 0.731 5.280 4.550 -0.001 0.000 0.337 262 Y C 0.256 176.161 175.900 0.009 0.000 1.014 262 Y CA -0.411 57.680 58.100 -0.016 0.000 1.111 262 Y CB 1.181 39.619 38.460 -0.037 0.000 1.194 262 Y HN 0.676 nan 8.280 nan 0.000 0.462 263 H N 1.232 120.324 119.070 0.036 0.000 3.037 263 H HA 0.116 4.671 4.556 -0.001 0.000 0.336 263 H C 0.276 175.607 175.328 0.006 0.000 1.323 263 H CA -0.422 55.612 56.048 -0.024 0.000 1.159 263 H CB 2.037 31.748 29.762 -0.085 0.000 1.882 263 H HN 0.833 nan 8.280 nan 0.000 0.535 264 E N 1.915 121.672 120.200 -0.738 0.000 2.058 264 E HA -0.100 4.250 4.350 -0.001 0.000 0.194 264 E C 1.477 178.100 176.600 0.038 0.000 0.997 264 E CA 1.631 57.840 56.400 -0.319 0.000 0.801 264 E CB -0.414 29.036 29.700 -0.417 0.000 0.746 264 E HN 0.713 nan 8.360 nan 0.000 0.450 265 G N 0.423 109.443 108.800 0.367 0.000 2.920 265 G HA2 0.053 4.012 3.960 -0.001 0.000 0.208 265 G HA3 0.053 4.012 3.960 -0.001 0.000 0.208 265 G C 0.443 175.467 174.900 0.205 0.000 1.159 265 G CA -0.264 45.014 45.100 0.296 0.000 0.784 265 G HN 0.081 nan 8.290 nan 0.000 0.535 266 L N 0.691 122.035 121.223 0.202 0.000 2.290 266 L HA 0.230 4.569 4.340 -0.001 0.000 0.284 266 L C -1.136 175.773 176.870 0.066 0.000 1.078 266 L CA -1.660 53.244 54.840 0.107 0.000 0.815 266 L CB 1.912 44.022 42.059 0.084 0.000 1.162 266 L HN -0.037 nan 8.230 nan 0.000 0.435 267 P HA -0.068 nan 4.420 nan 0.000 0.217 267 P C -0.194 177.122 177.300 0.026 0.000 1.150 267 P CA 1.079 64.200 63.100 0.035 0.000 0.832 267 P CB 0.379 32.095 31.700 0.027 0.000 0.787 268 E N -1.945 118.263 120.200 0.014 0.000 2.372 268 E HA 0.314 4.663 4.350 -0.001 0.000 0.279 268 E C -2.783 173.795 176.600 -0.036 0.000 0.946 268 E CA -2.614 53.786 56.400 0.000 0.000 0.769 268 E CB 1.512 31.209 29.700 -0.004 0.000 1.230 268 E HN -0.231 nan 8.360 nan 0.000 0.442 269 P HA -0.046 nan 4.420 nan 0.000 0.260 269 P C -0.891 176.276 177.300 -0.222 0.000 1.185 269 P CA -0.076 62.893 63.100 -0.219 0.000 0.763 269 P CB 0.188 31.694 31.700 -0.324 0.000 0.776 270 L N 5.973 127.058 121.223 -0.230 0.000 2.410 270 L HA 0.249 4.589 4.340 -0.001 0.000 0.273 270 L C -0.365 176.328 176.870 -0.296 0.000 1.144 270 L CA 0.377 55.099 54.840 -0.197 0.000 0.863 270 L CB -0.216 41.757 42.059 -0.143 0.000 1.140 270 L HN 0.275 nan 8.230 nan 0.000 0.463 271 I N 6.154 126.553 120.570 -0.285 0.000 2.433 271 I HA 0.355 4.524 4.170 -0.001 0.000 0.292 271 I C -0.722 175.229 176.117 -0.275 0.000 1.001 271 I CA -0.664 60.371 61.300 -0.441 0.000 1.119 271 I CB 1.594 39.306 38.000 -0.479 0.000 1.289 271 I HN 0.421 nan 8.210 nan 0.000 0.438 272 L N 6.081 127.137 121.223 -0.279 0.000 2.329 272 L HA 0.589 4.929 4.340 -0.001 0.000 0.279 272 L C -0.264 176.584 176.870 -0.037 0.000 1.014 272 L CA -0.763 53.996 54.840 -0.134 0.000 0.814 272 L CB 1.871 43.849 42.059 -0.135 0.000 1.257 272 L HN 0.529 nan 8.230 nan 0.000 0.424 273 R N 1.839 122.362 120.500 0.039 0.000 2.393 273 R HA 0.148 4.487 4.340 -0.001 0.000 0.315 273 R C -1.148 175.281 176.300 0.215 0.000 0.952 273 R CA -0.808 55.381 56.100 0.148 0.000 0.842 273 R CB 1.527 31.905 30.300 0.129 0.000 1.163 273 R HN 0.563 nan 8.270 nan 0.000 0.450 274 W N 3.963 125.350 121.300 0.146 0.000 2.471 274 W HA -0.225 4.434 4.660 -0.001 0.000 0.341 274 W C 1.218 177.800 176.519 0.106 0.000 0.805 274 W CA 1.788 59.219 57.345 0.143 0.000 0.831 274 W CB 0.202 29.736 29.460 0.123 0.000 0.985 274 W HN 0.987 nan 8.180 nan 0.000 0.553 275 G N 4.308 112.689 108.800 -0.698 0.000 2.465 275 G HA2 0.145 4.105 3.960 -0.001 0.000 0.324 275 G HA3 0.145 4.105 3.960 -0.001 0.000 0.324 275 G C 0.650 175.518 174.900 -0.053 0.000 0.847 275 G CA 0.923 45.658 45.100 -0.608 0.000 0.858 275 G HN 1.852 nan 8.290 nan 0.000 0.505 276 G N 0.000 108.881 108.800 0.135 0.000 5.446 276 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 276 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 276 G CA 0.000 45.205 45.100 0.175 0.000 0.502 276 G HN 0.000 nan 8.290 nan 0.000 0.925