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 1ppo_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPENVDWRKK GAVTPVRHQG ScGSCWAFSA VATVEGINKI RTGKLVELSE DATA SEQUENCE QELVDcERRS HGcKGGYPPY ALEYVAKNGI HLRSKYPYKA KQGTcRAKQV DATA SEQUENCE GGPIVKTSGV GRVQPNNEGN LLNAIAKQPV SVVVESKGRP FQLYKGGIFE DATA SEQUENCE GPcGTKVDHA VTAVGYGKSG GKGYILIKNS WGTAWGEKGY IRIKRAPGNS DATA SEQUENCE PGVcGLYKSS YYPTKN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.912 176.870 0.070 0.000 1.165 1 L CA 0.000 54.875 54.840 0.059 0.000 0.813 1 L CB 0.000 42.113 42.059 0.089 0.000 0.961 2 P HA 0.150 nan 4.420 nan 0.000 0.269 2 P C -0.146 177.192 177.300 0.063 0.000 1.215 2 P CA -0.220 62.887 63.100 0.012 0.000 0.780 2 P CB 0.731 32.388 31.700 -0.073 0.000 0.898 3 E N 0.058 120.263 120.200 0.007 0.000 2.299 3 E HA -0.033 4.317 4.350 0.000 0.000 0.193 3 E C -0.355 176.229 176.600 -0.028 0.000 0.998 3 E CA 0.453 56.880 56.400 0.044 0.000 0.851 3 E CB 0.205 29.908 29.700 0.005 0.000 0.795 3 E HN 0.493 nan 8.360 nan 0.000 0.492 4 N N -0.747 117.840 118.700 -0.189 0.000 2.336 4 N HA 0.290 5.030 4.740 0.000 0.000 0.290 4 N C -1.747 173.435 175.510 -0.546 0.000 1.058 4 N CA -0.421 52.419 53.050 -0.349 0.000 0.865 4 N CB 2.780 41.145 38.487 -0.204 0.000 1.581 4 N HN -0.226 nan 8.380 nan 0.000 0.480 5 V N 1.079 120.509 119.914 -0.807 0.000 2.789 5 V HA 0.507 4.627 4.120 0.000 0.000 0.311 5 V C -1.263 174.517 176.094 -0.523 0.000 1.073 5 V CA -0.541 61.337 62.300 -0.704 0.000 0.921 5 V CB 2.188 33.489 31.823 -0.869 0.000 1.009 5 V HN 0.664 nan 8.190 nan 0.000 0.426 6 D N 2.337 122.440 120.400 -0.496 0.000 2.386 6 D HA 0.274 4.914 4.640 0.000 0.000 0.247 6 D C 0.135 176.217 176.300 -0.363 0.000 1.336 6 D CA -0.440 53.372 54.000 -0.313 0.000 0.976 6 D CB 1.046 41.734 40.800 -0.186 0.000 1.257 6 D HN 0.493 nan 8.370 nan 0.000 0.570 7 W N 2.500 123.779 121.300 -0.035 0.000 2.468 7 W HA -0.025 4.635 4.660 -0.000 0.000 0.262 7 W C 2.073 178.589 176.519 -0.004 0.000 1.241 7 W CA 0.129 57.465 57.345 -0.013 0.000 1.232 7 W CB 0.218 29.684 29.460 0.009 0.000 1.124 7 W HN 0.287 nan 8.180 nan 0.000 0.597 8 R N 0.272 120.850 120.500 0.130 0.000 2.115 8 R HA -0.055 4.285 4.340 0.000 0.000 0.226 8 R C 1.836 178.154 176.300 0.029 0.000 1.100 8 R CA 0.939 57.089 56.100 0.084 0.000 0.980 8 R CB -0.380 29.925 30.300 0.008 0.000 0.875 8 R HN 0.173 nan 8.270 nan 0.000 0.445 9 K N 0.992 121.370 120.400 -0.036 0.000 2.211 9 K HA -0.098 4.222 4.320 0.000 0.000 0.203 9 K C 1.581 178.158 176.600 -0.038 0.000 1.050 9 K CA 1.128 57.376 56.287 -0.065 0.000 0.945 9 K CB 0.117 32.544 32.500 -0.122 0.000 0.732 9 K HN 0.105 nan 8.250 nan 0.000 0.451 10 K N -0.547 119.848 120.400 -0.007 0.000 2.459 10 K HA 0.027 4.347 4.320 0.000 0.000 0.193 10 K C 0.861 177.549 176.600 0.145 0.000 1.030 10 K CA 0.566 56.903 56.287 0.083 0.000 1.026 10 K CB 0.422 33.001 32.500 0.131 0.000 0.809 10 K HN 0.292 nan 8.250 nan 0.000 0.504 11 G N 1.001 109.873 108.800 0.120 0.000 2.160 11 G HA2 -0.325 3.635 3.960 0.000 0.000 0.251 11 G HA3 -0.325 3.635 3.960 0.000 0.000 0.251 11 G C 0.598 175.576 174.900 0.130 0.000 1.008 11 G CA 0.336 45.500 45.100 0.107 0.000 0.724 11 G HN 0.420 nan 8.290 nan 0.000 0.514 12 A N -1.048 121.890 122.820 0.197 0.000 2.348 12 A HA 0.682 5.002 4.320 0.000 0.000 0.224 12 A C 0.648 178.306 177.584 0.123 0.000 1.227 12 A CA 0.945 53.076 52.037 0.156 0.000 0.885 12 A CB 0.687 19.777 19.000 0.149 0.000 0.933 12 A HN 1.058 nan 8.150 nan 0.000 0.506 13 V N 1.472 121.472 119.914 0.144 0.000 2.525 13 V HA 0.357 4.477 4.120 0.000 0.000 0.299 13 V C 0.387 176.555 176.094 0.123 0.000 1.034 13 V CA -0.357 62.030 62.300 0.145 0.000 0.863 13 V CB 1.326 33.280 31.823 0.219 0.000 0.999 13 V HN 0.465 nan 8.190 nan 0.000 0.423 14 T N 3.454 118.063 114.554 0.092 0.000 2.813 14 T HA 0.446 4.796 4.350 0.000 0.000 0.297 14 T C -2.346 172.414 174.700 0.099 0.000 1.036 14 T CA -1.430 60.715 62.100 0.076 0.000 1.044 14 T CB 0.778 69.670 68.868 0.040 0.000 0.993 14 T HN 0.442 nan 8.240 nan 0.000 0.535 15 P HA 0.094 nan 4.420 nan 0.000 0.266 15 P C -0.304 177.049 177.300 0.088 0.000 1.186 15 P CA -0.392 62.772 63.100 0.105 0.000 0.767 15 P CB 0.208 31.960 31.700 0.088 0.000 0.820 16 V N 4.133 124.100 119.914 0.087 0.000 2.694 16 V HA -0.032 4.088 4.120 0.000 0.000 0.306 16 V C 1.155 177.284 176.094 0.058 0.000 1.054 16 V CA 0.874 63.187 62.300 0.021 0.000 1.161 16 V CB -0.335 31.481 31.823 -0.011 0.000 0.916 16 V HN 0.509 nan 8.190 nan 0.000 0.490 17 R N 2.249 122.781 120.500 0.053 0.000 2.943 17 R HA 0.554 4.894 4.340 0.000 0.000 0.246 17 R C -0.909 175.406 176.300 0.026 0.000 1.201 17 R CA -1.003 55.168 56.100 0.119 0.000 1.056 17 R CB 1.379 31.842 30.300 0.271 0.000 1.243 17 R HN 0.671 nan 8.270 nan 0.000 0.498 18 H N 1.477 120.538 119.070 -0.015 0.000 2.589 18 H HA 0.128 4.684 4.556 0.000 0.000 0.335 18 H C 0.023 175.226 175.328 -0.210 0.000 1.019 18 H CA -0.135 55.869 56.048 -0.074 0.000 1.213 18 H CB 1.635 31.413 29.762 0.027 0.000 1.472 18 H HN 0.568 nan 8.280 nan 0.000 0.508 19 Q N 3.061 122.663 119.800 -0.329 0.000 2.291 19 Q HA 0.026 4.366 4.340 0.000 0.000 0.206 19 Q C 1.296 177.477 176.000 0.302 0.000 0.976 19 Q CA 0.778 56.434 55.803 -0.246 0.000 0.875 19 Q CB 0.280 28.837 28.738 -0.302 0.000 0.927 19 Q HN 0.996 nan 8.270 nan 0.000 0.450 20 G N 1.305 110.380 108.800 0.458 0.000 2.564 20 G HA2 -0.374 3.586 3.960 0.000 0.000 0.273 20 G HA3 -0.374 3.586 3.960 0.000 0.000 0.273 20 G C 0.199 175.182 174.900 0.137 0.000 1.242 20 G CA 0.257 45.484 45.100 0.211 0.000 0.951 20 G HN 0.636 nan 8.290 nan 0.000 0.564 21 S N -0.905 114.838 115.700 0.073 0.000 3.811 21 S HA 0.476 4.946 4.470 0.000 0.000 0.205 21 S C 0.100 174.735 174.600 0.058 0.000 1.445 21 S CA 0.435 58.658 58.200 0.040 0.000 1.097 21 S CB -0.346 62.857 63.200 0.005 0.000 1.350 21 S HN 1.970 nan 8.310 nan 0.000 0.471 22 c N 0.953 119.612 118.600 0.099 0.000 3.113 22 c HA 0.658 5.228 4.570 0.000 0.000 0.376 22 c C 0.871 175.050 174.090 0.149 0.000 1.077 22 c CA -0.359 56.049 56.329 0.131 0.000 1.253 22 c CB 0.536 43.157 42.510 0.184 0.000 1.637 22 c HN 0.746 nan 8.230 nan 0.000 0.535 23 G N 3.715 112.613 108.800 0.162 0.000 3.084 23 G HA2 0.255 4.215 3.960 0.000 0.000 0.254 23 G HA3 0.255 4.215 3.960 0.000 0.000 0.254 23 G C 0.835 175.912 174.900 0.295 0.000 0.834 23 G CA 0.618 45.843 45.100 0.208 0.000 1.999 23 G HN 1.342 nan 8.290 nan 0.000 0.611 24 S N -1.310 114.489 115.700 0.166 0.000 2.593 24 S HA -0.044 4.426 4.470 0.000 0.000 0.236 24 S C 2.206 176.687 174.600 -0.197 0.000 0.991 24 S CA 0.242 58.393 58.200 -0.081 0.000 0.963 24 S CB -0.757 62.531 63.200 0.147 0.000 0.865 24 S HN 0.745 nan 8.310 nan 0.000 0.488 25 C N 1.692 120.970 119.300 -0.036 0.000 2.385 25 C HA -0.153 4.307 4.460 0.000 0.000 0.275 25 C C 2.727 177.653 174.990 -0.108 0.000 1.199 25 C CA 0.816 59.759 59.018 -0.125 0.000 1.782 25 C CB -2.181 25.417 27.740 -0.237 0.000 2.068 25 C HN 0.873 nan 8.230 nan 0.000 0.471 26 W N 2.732 123.991 121.300 -0.068 0.000 2.321 26 W HA -0.095 4.565 4.660 0.000 0.000 0.306 26 W C 2.280 178.771 176.519 -0.046 0.000 1.217 26 W CA 1.745 59.038 57.345 -0.087 0.000 1.257 26 W CB -1.687 27.695 29.460 -0.130 0.000 1.145 26 W HN 0.502 nan 8.180 nan 0.000 0.509 27 A N 0.513 122.821 122.820 -0.855 0.000 1.897 27 A HA -0.033 4.287 4.320 0.000 0.000 0.215 27 A C 1.922 179.226 177.584 -0.467 0.000 1.181 27 A CA 1.326 52.831 52.037 -0.885 0.000 0.620 27 A CB -1.338 16.810 19.000 -1.419 0.000 0.821 27 A HN 0.186 nan 8.150 nan 0.000 0.443 28 F N 0.192 119.866 119.950 -0.460 0.000 2.146 28 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 28 F C 3.010 178.663 175.800 -0.246 0.000 1.096 28 F CA 1.630 59.422 58.000 -0.347 0.000 1.275 28 F CB -0.384 38.412 39.000 -0.339 0.000 1.008 28 F HN 0.280 nan 8.300 nan 0.000 0.480 29 S N -0.121 115.553 115.700 -0.043 0.000 2.355 29 S HA -0.170 4.300 4.470 0.000 0.000 0.222 29 S C 2.330 176.911 174.600 -0.032 0.000 1.031 29 S CA 1.211 59.383 58.200 -0.047 0.000 0.993 29 S CB -0.634 62.529 63.200 -0.060 0.000 0.859 29 S HN 0.280 nan 8.310 nan 0.000 0.453 30 A N 1.135 123.935 122.820 -0.032 0.000 1.877 30 A HA -0.006 4.314 4.320 0.000 0.000 0.216 30 A C 2.372 179.922 177.584 -0.056 0.000 1.186 30 A CA 1.861 53.893 52.037 -0.008 0.000 0.620 30 A CB -1.313 17.701 19.000 0.024 0.000 0.822 30 A HN 0.463 nan 8.150 nan 0.000 0.443 31 V N 0.003 119.834 119.914 -0.137 0.000 2.231 31 V HA -0.374 3.746 4.120 0.000 0.000 0.250 31 V C 3.087 179.117 176.094 -0.107 0.000 1.058 31 V CA 2.446 64.647 62.300 -0.164 0.000 1.022 31 V CB -1.431 30.214 31.823 -0.297 0.000 0.640 31 V HN 0.664 nan 8.190 nan 0.000 0.445 32 A N 0.445 123.213 122.820 -0.087 0.000 1.892 32 A HA -0.301 4.019 4.320 0.000 0.000 0.218 32 A C 2.510 180.076 177.584 -0.030 0.000 1.188 32 A CA 3.192 55.203 52.037 -0.043 0.000 0.631 32 A CB -1.206 17.782 19.000 -0.021 0.000 0.822 32 A HN 0.720 nan 8.150 nan 0.000 0.447 33 T N -2.380 112.163 114.554 -0.018 0.000 2.788 33 T HA -0.111 4.239 4.350 0.000 0.000 0.268 33 T C 1.696 176.376 174.700 -0.033 0.000 1.044 33 T CA 1.676 63.769 62.100 -0.012 0.000 1.139 33 T CB -0.881 68.013 68.868 0.044 0.000 0.867 33 T HN 0.124 nan 8.240 nan 0.000 0.454 34 V N 2.203 122.102 119.914 -0.025 0.000 2.270 34 V HA -0.150 3.970 4.120 0.000 0.000 0.245 34 V C 2.723 178.791 176.094 -0.043 0.000 1.043 34 V CA 2.051 64.335 62.300 -0.027 0.000 1.014 34 V CB -0.999 30.814 31.823 -0.017 0.000 0.645 34 V HN 0.546 nan 8.190 nan 0.000 0.447 35 E N 0.873 121.045 120.200 -0.047 0.000 2.108 35 E HA -0.259 4.091 4.350 0.000 0.000 0.203 35 E C 2.267 178.834 176.600 -0.055 0.000 1.022 35 E CA 1.673 58.048 56.400 -0.042 0.000 0.823 35 E CB -0.602 29.078 29.700 -0.033 0.000 0.744 35 E HN 0.661 nan 8.360 nan 0.000 0.456 36 G N 0.923 109.673 108.800 -0.084 0.000 2.404 36 G HA2 -0.209 3.751 3.960 0.000 0.000 0.214 36 G HA3 -0.209 3.751 3.960 0.000 0.000 0.214 36 G C 1.574 176.346 174.900 -0.213 0.000 1.189 36 G CA 0.441 45.445 45.100 -0.159 0.000 0.789 36 G HN 0.142 nan 8.290 nan 0.000 0.533 37 I N 1.431 121.893 120.570 -0.179 0.000 2.394 37 I HA -0.089 4.081 4.170 0.000 0.000 0.251 37 I C 2.225 178.284 176.117 -0.096 0.000 1.136 37 I CA 0.984 62.191 61.300 -0.155 0.000 1.425 37 I CB -0.571 37.375 38.000 -0.090 0.000 1.079 37 I HN 0.226 nan 8.210 nan 0.000 0.425 38 N N 0.681 119.341 118.700 -0.067 0.000 2.049 38 N HA -0.349 4.391 4.740 0.000 0.000 0.198 38 N C 1.909 177.396 175.510 -0.038 0.000 1.030 38 N CA 2.307 55.330 53.050 -0.044 0.000 0.870 38 N CB -0.199 38.268 38.487 -0.032 0.000 1.045 38 N HN 0.308 nan 8.380 nan 0.000 0.434 39 K N 0.298 120.673 120.400 -0.042 0.000 2.116 39 K HA 0.105 4.425 4.320 0.000 0.000 0.203 39 K C 1.732 178.324 176.600 -0.013 0.000 1.052 39 K CA 1.037 57.315 56.287 -0.015 0.000 0.952 39 K CB -0.254 32.245 32.500 -0.001 0.000 0.729 39 K HN 0.322 nan 8.250 nan 0.000 0.446 40 I N 0.461 120.991 120.570 -0.066 0.000 2.353 40 I HA -0.170 4.000 4.170 0.000 0.000 0.248 40 I C 2.152 178.254 176.117 -0.026 0.000 1.119 40 I CA 0.758 62.022 61.300 -0.061 0.000 1.417 40 I CB -0.084 37.795 38.000 -0.202 0.000 1.078 40 I HN 0.096 nan 8.210 nan 0.000 0.421 41 R N 0.112 120.592 120.500 -0.034 0.000 2.075 41 R HA -0.002 4.338 4.340 0.000 0.000 0.220 41 R C 2.351 178.648 176.300 -0.004 0.000 1.118 41 R CA 1.851 57.941 56.100 -0.016 0.000 0.986 41 R CB -1.214 29.074 30.300 -0.020 0.000 0.884 41 R HN 0.398 nan 8.270 nan 0.000 0.439 42 T N -2.626 111.925 114.554 -0.005 0.000 3.067 42 T HA 0.126 4.476 4.350 0.000 0.000 0.257 42 T C 1.372 176.077 174.700 0.008 0.000 1.105 42 T CA 1.016 63.117 62.100 0.001 0.000 1.104 42 T CB 0.265 69.131 68.868 -0.003 0.000 0.925 42 T HN 0.414 nan 8.240 nan 0.000 0.498 43 G N 1.316 110.125 108.800 0.014 0.000 2.162 43 G HA2 -0.240 3.720 3.960 0.000 0.000 0.260 43 G HA3 -0.240 3.720 3.960 0.000 0.000 0.260 43 G C -0.136 174.776 174.900 0.020 0.000 0.976 43 G CA 0.384 45.497 45.100 0.022 0.000 0.655 43 G HN 0.720 nan 8.290 nan 0.000 0.533 44 K N -0.363 120.045 120.400 0.013 0.000 2.376 44 K HA 0.648 4.968 4.320 0.000 0.000 0.257 44 K C -0.591 176.017 176.600 0.013 0.000 0.939 44 K CA -1.067 55.229 56.287 0.015 0.000 0.809 44 K CB 2.513 35.019 32.500 0.010 0.000 1.121 44 K HN 0.100 nan 8.250 nan 0.000 0.425 45 L N 3.925 125.160 121.223 0.020 0.000 2.315 45 L HA 0.350 4.690 4.340 0.000 0.000 0.283 45 L C -0.830 176.050 176.870 0.016 0.000 1.089 45 L CA -0.101 54.751 54.840 0.020 0.000 0.833 45 L CB 1.034 43.112 42.059 0.033 0.000 1.170 45 L HN 0.492 nan 8.230 nan 0.000 0.442 46 V N 5.128 125.046 119.914 0.007 0.000 3.074 46 V HA 0.544 4.664 4.120 0.000 0.000 0.314 46 V C -0.657 175.437 176.094 -0.001 0.000 1.117 46 V CA -0.660 61.644 62.300 0.007 0.000 1.014 46 V CB 2.471 34.298 31.823 0.007 0.000 1.057 46 V HN 0.848 nan 8.190 nan 0.000 0.438 47 E N 3.880 124.081 120.200 0.001 0.000 2.216 47 E HA 0.542 4.893 4.350 0.000 0.000 0.279 47 E C -1.171 175.415 176.600 -0.024 0.000 0.997 47 E CA -0.412 55.978 56.400 -0.016 0.000 0.817 47 E CB 2.100 31.796 29.700 -0.007 0.000 1.096 47 E HN 0.450 nan 8.360 nan 0.000 0.393 48 L N 0.820 122.008 121.223 -0.058 0.000 2.298 48 L HA 0.388 4.728 4.340 0.000 0.000 0.268 48 L C 0.260 177.062 176.870 -0.114 0.000 1.010 48 L CA -0.941 53.864 54.840 -0.057 0.000 0.812 48 L CB 1.831 43.852 42.059 -0.063 0.000 1.331 48 L HN 0.384 nan 8.230 nan 0.000 0.450 49 S N -0.446 115.192 115.700 -0.104 0.000 2.430 49 S HA 0.140 4.611 4.470 0.000 0.000 0.289 49 S C 0.591 174.995 174.600 -0.328 0.000 1.143 49 S CA -0.510 57.586 58.200 -0.173 0.000 1.067 49 S CB 0.666 63.797 63.200 -0.115 0.000 0.964 49 S HN 0.590 nan 8.310 nan 0.000 0.485 50 E N 3.070 122.979 120.200 -0.484 0.000 2.153 50 E HA -0.148 4.202 4.350 0.000 0.000 0.194 50 E C 1.831 178.186 176.600 -0.408 0.000 0.988 50 E CA 0.954 56.969 56.400 -0.640 0.000 0.811 50 E CB -0.043 28.903 29.700 -1.257 0.000 0.746 50 E HN 0.689 nan 8.360 nan 0.000 0.466 51 Q N 0.853 120.498 119.800 -0.259 0.000 2.172 51 Q HA -0.149 4.191 4.340 0.000 0.000 0.200 51 Q C 1.867 177.464 176.000 -0.672 0.000 0.964 51 Q CA 1.504 57.146 55.803 -0.270 0.000 0.855 51 Q CB -0.002 28.652 28.738 -0.139 0.000 0.918 51 Q HN 0.387 nan 8.270 nan 0.000 0.444 52 E N -0.360 119.214 120.200 -1.043 0.000 2.049 52 E HA -0.219 4.131 4.350 0.000 0.000 0.198 52 E C 1.751 178.046 176.600 -0.507 0.000 1.007 52 E CA 1.603 57.463 56.400 -0.899 0.000 0.809 52 E CB -0.208 29.234 29.700 -0.429 0.000 0.749 52 E HN 0.466 nan 8.360 nan 0.000 0.450 53 L N 0.158 121.100 121.223 -0.469 0.000 2.046 53 L HA -0.169 4.171 4.340 0.000 0.000 0.208 53 L C 2.560 179.350 176.870 -0.134 0.000 1.077 53 L CA 0.669 55.273 54.840 -0.394 0.000 0.747 53 L CB -0.394 41.438 42.059 -0.380 0.000 0.896 53 L HN 0.120 nan 8.230 nan 0.000 0.432 54 V N -0.117 119.690 119.914 -0.179 0.000 2.332 54 V HA -0.296 3.824 4.120 0.000 0.000 0.248 54 V C 1.988 178.148 176.094 0.109 0.000 1.055 54 V CA 2.001 64.355 62.300 0.090 0.000 1.038 54 V CB -0.503 31.338 31.823 0.031 0.000 0.651 54 V HN 0.444 nan 8.190 nan 0.000 0.450 55 D N -1.160 119.237 120.400 -0.005 0.000 2.213 55 D HA -0.039 4.601 4.640 0.000 0.000 0.205 55 D C 1.894 178.227 176.300 0.055 0.000 0.961 55 D CA 1.302 55.336 54.000 0.056 0.000 0.853 55 D CB -0.041 40.827 40.800 0.114 0.000 0.967 55 D HN 0.498 nan 8.370 nan 0.000 0.496 56 c N 0.272 118.859 118.600 -0.022 0.000 2.935 56 c HA 0.158 4.729 4.570 0.000 0.000 0.308 56 c C 1.044 175.116 174.090 -0.030 0.000 1.263 56 c CA -0.630 55.699 56.329 -0.001 0.000 1.738 56 c CB 0.463 42.984 42.510 0.017 0.000 2.237 56 c HN 0.092 nan 8.230 nan 0.000 0.600 57 E N 2.603 122.722 120.200 -0.135 0.000 1.865 57 E HA 0.060 4.410 4.350 0.000 0.000 0.269 57 E C 1.168 177.778 176.600 0.016 0.000 1.177 57 E CA 0.045 56.426 56.400 -0.031 0.000 0.932 57 E CB 0.221 29.933 29.700 0.020 0.000 1.066 57 E HN 0.655 nan 8.360 nan 0.000 0.405 58 R N 3.511 124.025 120.500 0.024 0.000 2.299 58 R HA 0.082 4.422 4.340 0.000 0.000 0.197 58 R C 1.359 177.627 176.300 -0.054 0.000 0.971 58 R CA 0.669 56.770 56.100 0.001 0.000 1.030 58 R CB 0.181 30.500 30.300 0.031 0.000 0.932 58 R HN 0.169 nan 8.270 nan 0.000 0.477 59 R N 0.269 120.704 120.500 -0.108 0.000 2.140 59 R HA 0.222 4.562 4.340 0.000 0.000 0.213 59 R C 0.251 176.459 176.300 -0.154 0.000 1.059 59 R CA 0.500 56.508 56.100 -0.153 0.000 1.000 59 R CB 0.263 30.320 30.300 -0.405 0.000 0.910 59 R HN 0.106 nan 8.270 nan 0.000 0.455 60 S N 0.159 115.694 115.700 -0.275 0.000 2.606 60 S HA 0.062 4.532 4.470 0.000 0.000 0.257 60 S C 0.130 174.237 174.600 -0.822 0.000 1.327 60 S CA -0.138 57.562 58.200 -0.833 0.000 0.984 60 S CB 0.407 62.661 63.200 -1.577 0.000 0.941 60 S HN 0.339 nan 8.310 nan 0.000 0.576 61 H N 0.523 119.351 119.070 -0.404 0.000 2.534 61 H HA 0.331 4.887 4.556 0.000 0.000 0.250 61 H C 1.222 176.567 175.328 0.030 0.000 1.256 61 H CA 0.359 56.337 56.048 -0.118 0.000 1.000 61 H CB -0.225 29.471 29.762 -0.111 0.000 1.801 61 H HN 0.894 nan 8.280 nan 0.000 0.569 62 G N 0.451 109.400 108.800 0.249 0.000 2.565 62 G HA2 -0.376 3.584 3.960 0.000 0.000 0.295 62 G HA3 -0.376 3.584 3.960 0.000 0.000 0.295 62 G C 1.239 176.418 174.900 0.464 0.000 1.165 62 G CA 0.365 45.686 45.100 0.368 0.000 0.977 62 G HN 0.491 nan 8.290 nan 0.000 0.546 63 c N 0.723 119.492 118.600 0.282 0.000 2.697 63 c HA 0.447 5.017 4.570 0.000 0.000 0.267 63 c C 1.843 176.058 174.090 0.208 0.000 1.278 63 c CA 0.902 57.375 56.329 0.241 0.000 1.708 63 c CB -0.455 42.144 42.510 0.147 0.000 1.860 63 c HN 0.515 nan 8.230 nan 0.000 0.589 64 K N 1.043 121.561 120.400 0.196 0.000 2.570 64 K HA 0.434 4.754 4.320 0.000 0.000 0.210 64 K C 0.740 177.415 176.600 0.124 0.000 1.048 64 K CA 0.484 56.849 56.287 0.129 0.000 1.167 64 K CB -0.362 32.183 32.500 0.075 0.000 0.892 64 K HN 0.430 nan 8.250 nan 0.000 0.480 65 G N -1.447 107.456 108.800 0.171 0.000 2.710 65 G HA2 0.226 4.186 3.960 0.000 0.000 0.668 65 G HA3 0.226 4.186 3.960 0.000 0.000 0.668 65 G C -0.080 174.415 174.900 -0.674 0.000 1.320 65 G CA -0.692 44.400 45.100 -0.014 0.000 0.860 65 G HN 0.606 nan 8.290 nan 0.000 0.538 66 G N -2.177 105.906 108.800 -1.194 0.000 2.441 66 G HA2 0.704 4.664 3.960 0.000 0.000 0.294 66 G HA3 0.704 4.664 3.960 0.000 0.000 0.294 66 G C -1.945 172.085 174.900 -1.450 0.000 1.393 66 G CA -0.304 43.527 45.100 -2.116 0.000 0.796 66 G HN 1.353 nan 8.290 nan 0.000 0.494 67 Y N -0.047 119.903 120.300 -0.585 0.000 2.326 67 Y HA 0.443 4.993 4.550 0.000 0.000 0.329 67 Y C -1.755 174.050 175.900 -0.157 0.000 0.973 67 Y CA -1.910 55.983 58.100 -0.344 0.000 1.162 67 Y CB 2.586 40.658 38.460 -0.648 0.000 1.147 67 Y HN 0.313 nan 8.280 nan 0.000 0.456 68 P HA -0.181 nan 4.420 nan 0.000 0.216 68 P C -1.311 175.931 177.300 -0.096 0.000 1.154 68 P CA 1.813 64.951 63.100 0.062 0.000 0.865 68 P CB -0.617 31.132 31.700 0.082 0.000 0.789 69 P HA -0.184 nan 4.420 nan 0.000 0.217 69 P C 1.236 178.477 177.300 -0.099 0.000 1.150 69 P CA 1.495 64.262 63.100 -0.554 0.000 0.832 69 P CB -0.512 30.409 31.700 -1.299 0.000 0.787 70 Y N 1.189 121.414 120.300 -0.126 0.000 2.128 70 Y HA -0.135 4.415 4.550 -0.000 0.000 0.284 70 Y C 2.905 178.845 175.900 0.067 0.000 1.154 70 Y CA 0.436 58.512 58.100 -0.039 0.000 1.149 70 Y CB -2.033 36.397 38.460 -0.050 0.000 0.976 70 Y HN -0.034 nan 8.280 nan 0.000 0.505 71 A N 0.398 123.398 122.820 0.300 0.000 1.892 71 A HA -0.209 4.111 4.320 0.000 0.000 0.218 71 A C 2.444 180.160 177.584 0.220 0.000 1.188 71 A CA 2.057 54.266 52.037 0.287 0.000 0.631 71 A CB -1.271 17.920 19.000 0.319 0.000 0.822 71 A HN 0.468 nan 8.150 nan 0.000 0.447 72 L N -1.007 120.299 121.223 0.138 0.000 2.083 72 L HA -0.214 4.126 4.340 0.000 0.000 0.209 72 L C 2.606 179.530 176.870 0.090 0.000 1.083 72 L CA 1.640 56.535 54.840 0.091 0.000 0.752 72 L CB -0.657 41.430 42.059 0.047 0.000 0.899 72 L HN 0.492 nan 8.230 nan 0.000 0.433 73 E N -0.599 119.663 120.200 0.102 0.000 2.031 73 E HA -0.273 4.077 4.350 0.000 0.000 0.193 73 E C 2.027 178.678 176.600 0.085 0.000 0.994 73 E CA 1.511 57.955 56.400 0.075 0.000 0.800 73 E CB -0.306 29.434 29.700 0.066 0.000 0.752 73 E HN 0.354 nan 8.360 nan 0.000 0.447 74 Y N 1.567 121.885 120.300 0.029 0.000 2.029 74 Y HA -0.378 4.172 4.550 0.000 0.000 0.269 74 Y C 2.181 178.093 175.900 0.019 0.000 1.201 74 Y CA 1.926 60.044 58.100 0.030 0.000 1.115 74 Y CB -0.542 37.955 38.460 0.063 0.000 0.945 74 Y HN -0.143 nan 8.280 nan 0.000 0.497 75 V N 0.110 120.145 119.914 0.202 0.000 2.343 75 V HA -0.328 3.792 4.120 0.000 0.000 0.247 75 V C 2.638 178.716 176.094 -0.026 0.000 1.051 75 V CA 1.805 64.159 62.300 0.090 0.000 1.036 75 V CB -1.633 30.255 31.823 0.109 0.000 0.654 75 V HN 0.605 nan 8.190 nan 0.000 0.451 76 A N -0.424 122.384 122.820 -0.020 0.000 1.969 76 A HA -0.226 4.094 4.320 0.000 0.000 0.218 76 A C 2.349 179.887 177.584 -0.077 0.000 1.169 76 A CA 2.138 54.153 52.037 -0.038 0.000 0.635 76 A CB -0.326 18.662 19.000 -0.019 0.000 0.810 76 A HN 0.541 nan 8.150 nan 0.000 0.445 77 K N -0.951 119.374 120.400 -0.125 0.000 2.099 77 K HA 0.008 4.328 4.320 0.000 0.000 0.203 77 K C 1.204 177.678 176.600 -0.211 0.000 1.047 77 K CA 1.387 57.580 56.287 -0.156 0.000 0.963 77 K CB -0.018 32.378 32.500 -0.174 0.000 0.759 77 K HN 0.546 nan 8.250 nan 0.000 0.451 78 N N -0.567 117.927 118.700 -0.343 0.000 2.250 78 N HA 0.147 4.887 4.740 0.000 0.000 0.190 78 N C 0.139 175.511 175.510 -0.229 0.000 1.116 78 N CA 0.224 53.049 53.050 -0.375 0.000 0.881 78 N CB 1.232 39.289 38.487 -0.716 0.000 1.006 78 N HN 0.313 nan 8.380 nan 0.000 0.491 79 G N 1.491 110.190 108.800 -0.168 0.000 2.726 79 G HA2 -0.284 3.676 3.960 0.000 0.000 0.261 79 G HA3 -0.284 3.676 3.960 0.000 0.000 0.261 79 G C -0.539 174.341 174.900 -0.032 0.000 1.352 79 G CA 0.028 45.070 45.100 -0.097 0.000 0.906 79 G HN 0.284 nan 8.290 nan 0.000 0.566 80 I N -1.039 119.497 120.570 -0.057 0.000 2.743 80 I HA 0.468 4.638 4.170 0.000 0.000 0.292 80 I C -0.343 175.720 176.117 -0.090 0.000 1.343 80 I CA -0.985 60.340 61.300 0.041 0.000 1.038 80 I CB 1.608 39.660 38.000 0.086 0.000 1.311 80 I HN 0.784 nan 8.210 nan 0.000 0.426 81 H N 5.696 124.828 119.070 0.103 0.000 2.551 81 H HA 0.383 4.939 4.556 0.000 0.000 0.358 81 H C -0.537 174.831 175.328 0.066 0.000 1.151 81 H CA -0.292 55.821 56.048 0.108 0.000 1.374 81 H CB 0.720 30.601 29.762 0.198 0.000 1.473 81 H HN 0.287 nan 8.280 nan 0.000 0.574 82 L N 2.174 123.505 121.223 0.181 0.000 2.653 82 L HA -0.133 4.207 4.340 0.000 0.000 0.288 82 L C 1.980 178.924 176.870 0.122 0.000 1.243 82 L CA 0.804 55.713 54.840 0.115 0.000 0.906 82 L CB -0.273 41.844 42.059 0.097 0.000 1.154 82 L HN 0.731 nan 8.230 nan 0.000 0.498 83 R N 1.639 122.174 120.500 0.058 0.000 2.127 83 R HA -0.169 4.171 4.340 0.000 0.000 0.238 83 R C 1.920 178.270 176.300 0.082 0.000 1.134 83 R CA 1.619 57.745 56.100 0.045 0.000 0.975 83 R CB 0.258 30.555 30.300 -0.005 0.000 0.865 83 R HN 0.902 nan 8.270 nan 0.000 0.447 84 S N -0.161 115.583 115.700 0.075 0.000 2.436 84 S HA 0.012 4.482 4.470 0.000 0.000 0.228 84 S C 1.519 176.166 174.600 0.079 0.000 1.014 84 S CA 0.413 58.655 58.200 0.071 0.000 0.950 84 S CB 0.135 63.367 63.200 0.054 0.000 0.784 84 S HN 0.180 nan 8.310 nan 0.000 0.504 85 K N 0.032 120.492 120.400 0.100 0.000 2.314 85 K HA 0.193 4.513 4.320 0.000 0.000 0.198 85 K C -0.436 176.214 176.600 0.084 0.000 1.045 85 K CA 0.488 56.820 56.287 0.075 0.000 0.988 85 K CB -0.070 32.495 32.500 0.108 0.000 0.783 85 K HN 0.513 nan 8.250 nan 0.000 0.484 86 Y N 2.631 122.938 120.300 0.012 0.000 2.705 86 Y HA 0.270 4.820 4.550 0.000 0.000 0.355 86 Y C -2.691 173.220 175.900 0.020 0.000 1.039 86 Y CA -3.735 54.361 58.100 -0.006 0.000 1.233 86 Y CB 0.867 39.325 38.460 -0.003 0.000 1.103 86 Y HN -0.084 nan 8.280 nan 0.000 0.624 87 P HA 0.084 nan 4.420 nan 0.000 0.276 87 P C -1.010 176.414 177.300 0.205 0.000 1.244 87 P CA -0.246 62.969 63.100 0.191 0.000 0.801 87 P CB 1.517 33.290 31.700 0.121 0.000 1.006 88 Y N 2.302 122.625 120.300 0.038 0.000 2.393 88 Y HA 0.125 4.675 4.550 0.000 0.000 0.338 88 Y C 1.389 177.321 175.900 0.054 0.000 1.029 88 Y CA 0.348 58.458 58.100 0.018 0.000 1.239 88 Y CB 0.745 39.206 38.460 0.001 0.000 1.170 88 Y HN 0.342 nan 8.280 nan 0.000 0.515 89 K N 4.197 124.298 120.400 -0.499 0.000 2.373 89 K HA 0.578 4.898 4.320 0.000 0.000 0.200 89 K C 0.712 177.003 176.600 -0.515 0.000 1.054 89 K CA 0.290 56.355 56.287 -0.369 0.000 1.065 89 K CB 0.552 32.958 32.500 -0.158 0.000 0.886 89 K HN 0.646 nan 8.250 nan 0.000 0.546 90 A N 1.838 124.037 122.820 -1.035 0.000 2.945 90 A HA -0.248 4.072 4.320 0.000 0.000 0.251 90 A C -0.194 177.260 177.584 -0.216 0.000 1.355 90 A CA 1.742 53.448 52.037 -0.551 0.000 0.905 90 A CB -2.291 16.583 19.000 -0.210 0.000 1.104 90 A HN 0.655 nan 8.150 nan 0.000 0.733 91 K N -1.452 118.834 120.400 -0.191 0.000 2.575 91 K HA 0.628 4.948 4.320 0.000 0.000 0.279 91 K C -0.525 176.061 176.600 -0.024 0.000 0.969 91 K CA -0.885 55.368 56.287 -0.057 0.000 0.868 91 K CB 0.904 33.381 32.500 -0.037 0.000 1.457 91 K HN 0.281 nan 8.250 nan 0.000 0.426 92 Q N 0.551 120.368 119.800 0.029 0.000 2.297 92 Q HA 0.349 4.689 4.340 0.000 0.000 0.267 92 Q C -0.443 175.584 176.000 0.045 0.000 1.006 92 Q CA 0.066 55.904 55.803 0.059 0.000 0.896 92 Q CB 0.917 29.706 28.738 0.085 0.000 1.186 92 Q HN 0.748 nan 8.270 nan 0.000 0.392 93 G N 1.553 110.387 108.800 0.058 0.000 3.175 93 G HA2 0.369 4.329 3.960 0.000 0.000 0.255 93 G HA3 0.369 4.329 3.960 0.000 0.000 0.255 93 G C -1.007 173.939 174.900 0.076 0.000 1.352 93 G CA -0.494 44.643 45.100 0.060 0.000 1.037 93 G HN 0.539 nan 8.290 nan 0.000 0.556 94 T N -1.631 112.964 114.554 0.069 0.000 2.899 94 T HA 0.334 4.684 4.350 0.000 0.000 0.284 94 T C 0.286 175.053 174.700 0.111 0.000 1.004 94 T CA -0.385 61.758 62.100 0.072 0.000 1.043 94 T CB 0.554 69.450 68.868 0.047 0.000 1.013 94 T HN 0.717 nan 8.240 nan 0.000 0.518 95 c N 4.513 123.182 118.600 0.114 0.000 2.576 95 c HA 0.502 5.072 4.570 0.000 0.000 0.401 95 c C 1.274 175.442 174.090 0.130 0.000 1.314 95 c CA -0.507 55.929 56.329 0.179 0.000 1.855 95 c CB -1.263 41.339 42.510 0.154 0.000 2.537 95 c HN 1.036 nan 8.230 nan 0.000 0.578 96 R N 4.263 124.835 120.500 0.120 0.000 2.546 96 R HA 0.233 4.573 4.340 0.000 0.000 0.320 96 R C 1.600 177.783 176.300 -0.196 0.000 1.021 96 R CA 0.439 56.435 56.100 -0.173 0.000 1.088 96 R CB 0.037 30.094 30.300 -0.406 0.000 1.278 96 R HN 0.758 nan 8.270 nan 0.000 0.557 97 A N 2.168 125.051 122.820 0.104 0.000 1.940 97 A HA -0.178 4.142 4.320 0.000 0.000 0.219 97 A C 1.600 179.186 177.584 0.004 0.000 1.176 97 A CA 1.207 53.343 52.037 0.166 0.000 0.631 97 A CB -0.107 19.121 19.000 0.380 0.000 0.814 97 A HN 0.129 nan 8.150 nan 0.000 0.446 98 K N -0.421 119.995 120.400 0.027 0.000 2.360 98 K HA -0.150 4.170 4.320 0.000 0.000 0.201 98 K C 1.089 177.659 176.600 -0.050 0.000 1.046 98 K CA 1.377 57.672 56.287 0.015 0.000 0.945 98 K CB -0.164 32.355 32.500 0.032 0.000 0.750 98 K HN 0.676 nan 8.250 nan 0.000 0.464 99 Q N 0.519 120.236 119.800 -0.138 0.000 2.189 99 Q HA 0.075 4.415 4.340 0.000 0.000 0.223 99 Q C -0.098 175.789 176.000 -0.189 0.000 0.828 99 Q CA -0.248 55.471 55.803 -0.139 0.000 0.967 99 Q CB 1.379 30.036 28.738 -0.135 0.000 1.139 99 Q HN 0.148 nan 8.270 nan 0.000 0.497 100 V N -1.565 118.170 119.914 -0.299 0.000 2.407 100 V HA 0.825 4.945 4.120 0.000 0.000 0.278 100 V C 0.551 176.532 176.094 -0.188 0.000 1.037 100 V CA -0.672 61.413 62.300 -0.359 0.000 0.900 100 V CB 0.858 32.309 31.823 -0.621 0.000 0.983 100 V HN 0.128 nan 8.190 nan 0.000 0.459 101 G N 2.955 111.719 108.800 -0.060 0.000 2.588 101 G HA2 0.665 4.625 3.960 0.000 0.000 0.278 101 G HA3 0.665 4.625 3.960 0.000 0.000 0.278 101 G C 0.412 175.403 174.900 0.152 0.000 1.307 101 G CA -0.023 45.105 45.100 0.047 0.000 1.016 101 G HN 2.284 nan 8.290 nan 0.000 0.503 102 G N -1.271 107.604 108.800 0.125 0.000 2.619 102 G HA2 0.202 4.162 3.960 0.000 0.000 0.686 102 G HA3 0.202 4.162 3.960 0.000 0.000 0.686 102 G C -2.645 172.325 174.900 0.116 0.000 1.256 102 G CA -0.344 44.824 45.100 0.113 0.000 0.826 102 G HN 0.876 nan 8.290 nan 0.000 0.619 103 P HA 0.245 nan 4.420 nan 0.000 0.263 103 P C 0.652 177.920 177.300 -0.053 0.000 1.168 103 P CA 0.098 63.203 63.100 0.009 0.000 0.759 103 P CB 0.319 32.025 31.700 0.010 0.000 0.782 104 I N 1.959 122.448 120.570 -0.135 0.000 2.365 104 I HA 0.295 4.466 4.170 0.000 0.000 0.291 104 I C -0.728 175.310 176.117 -0.132 0.000 1.004 104 I CA -0.871 60.280 61.300 -0.248 0.000 1.311 104 I CB 1.348 39.100 38.000 -0.414 0.000 1.401 104 I HN -0.066 nan 8.210 nan 0.000 0.491 105 V N 7.688 127.536 119.914 -0.110 0.000 2.546 105 V HA 0.327 4.447 4.120 0.000 0.000 0.284 105 V C 0.312 176.369 176.094 -0.062 0.000 1.050 105 V CA -0.467 61.794 62.300 -0.064 0.000 0.981 105 V CB 1.219 33.017 31.823 -0.042 0.000 0.990 105 V HN 0.885 nan 8.190 nan 0.000 0.474 106 K N 3.038 123.409 120.400 -0.048 0.000 2.371 106 K HA 0.796 5.116 4.320 0.000 0.000 0.251 106 K C -0.598 175.985 176.600 -0.029 0.000 0.934 106 K CA -0.512 55.747 56.287 -0.045 0.000 0.798 106 K CB 2.415 34.885 32.500 -0.051 0.000 1.204 106 K HN 0.706 nan 8.250 nan 0.000 0.427 107 T N -1.467 113.073 114.554 -0.023 0.000 2.807 107 T HA 0.320 4.670 4.350 0.000 0.000 0.277 107 T C 0.777 175.468 174.700 -0.015 0.000 1.006 107 T CA -0.280 61.813 62.100 -0.011 0.000 1.006 107 T CB 1.320 70.191 68.868 0.004 0.000 1.274 107 T HN 0.644 nan 8.240 nan 0.000 0.569 108 S N -1.682 114.014 115.700 -0.007 0.000 2.520 108 S HA 0.620 5.090 4.470 0.000 0.000 0.219 108 S C 0.913 175.508 174.600 -0.007 0.000 1.028 108 S CA 0.301 58.496 58.200 -0.009 0.000 0.921 108 S CB 0.066 63.265 63.200 -0.003 0.000 0.844 108 S HN 1.493 nan 8.310 nan 0.000 0.495 109 G N 0.098 108.896 108.800 -0.002 0.000 2.428 109 G HA2 0.504 4.465 3.960 0.000 0.000 0.305 109 G HA3 0.504 4.465 3.960 0.000 0.000 0.305 109 G C -2.137 172.754 174.900 -0.015 0.000 1.260 109 G CA -0.156 44.939 45.100 -0.008 0.000 0.853 109 G HN 0.523 nan 8.290 nan 0.000 0.480 110 V N -0.089 119.803 119.914 -0.037 0.000 2.760 110 V HA 0.753 4.873 4.120 0.000 0.000 0.309 110 V C 0.504 176.493 176.094 -0.176 0.000 1.077 110 V CA -0.060 62.194 62.300 -0.076 0.000 0.910 110 V CB 1.797 33.610 31.823 -0.017 0.000 1.008 110 V HN 1.367 nan 8.190 nan 0.000 0.424 111 G N 2.609 111.108 108.800 -0.503 0.000 2.332 111 G HA2 0.621 4.581 3.960 0.000 0.000 0.310 111 G HA3 0.621 4.581 3.960 0.000 0.000 0.310 111 G C -0.593 173.889 174.900 -0.697 0.000 1.123 111 G CA -0.553 44.035 45.100 -0.852 0.000 0.873 111 G HN 0.665 nan 8.290 nan 0.000 0.460 112 R N 2.922 123.206 120.500 -0.360 0.000 2.310 112 R HA 0.427 4.767 4.340 0.000 0.000 0.324 112 R C -0.419 175.730 176.300 -0.251 0.000 0.955 112 R CA -0.559 55.290 56.100 -0.419 0.000 0.830 112 R CB 1.294 31.445 30.300 -0.250 0.000 1.154 112 R HN 0.326 nan 8.270 nan 0.000 0.458 113 V N 4.152 123.938 119.914 -0.214 0.000 2.655 113 V HA -0.041 4.079 4.120 0.000 0.000 0.300 113 V C 0.473 176.497 176.094 -0.117 0.000 1.044 113 V CA 0.009 62.272 62.300 -0.062 0.000 1.095 113 V CB 1.047 32.860 31.823 -0.017 0.000 0.952 113 V HN 0.732 nan 8.190 nan 0.000 0.485 114 Q N 8.090 127.847 119.800 -0.072 0.000 2.271 114 Q HA 0.190 4.530 4.340 0.000 0.000 0.273 114 Q C -2.237 173.722 176.000 -0.069 0.000 1.051 114 Q CA -0.923 54.840 55.803 -0.067 0.000 0.901 114 Q CB 0.735 29.446 28.738 -0.045 0.000 1.174 114 Q HN 0.527 nan 8.270 nan 0.000 0.385 115 P HA 0.166 nan 4.420 nan 0.000 0.278 115 P C -1.044 176.262 177.300 0.010 0.000 1.258 115 P CA -0.254 62.831 63.100 -0.025 0.000 0.811 115 P CB 0.573 32.265 31.700 -0.014 0.000 1.063 116 N N -1.785 116.964 118.700 0.081 0.000 2.862 116 N HA -0.147 4.593 4.740 0.000 0.000 0.248 116 N C -0.354 175.210 175.510 0.091 0.000 1.116 116 N CA 0.329 53.465 53.050 0.144 0.000 0.727 116 N CB -1.347 37.190 38.487 0.083 0.000 1.083 116 N HN 0.577 nan 8.380 nan 0.000 0.555 117 N N 0.260 118.917 118.700 -0.071 0.000 2.503 117 N HA 0.053 4.793 4.740 0.000 0.000 0.287 117 N C 0.299 175.508 175.510 -0.502 0.000 1.096 117 N CA -0.381 52.569 53.050 -0.167 0.000 0.936 117 N CB 1.730 40.151 38.487 -0.111 0.000 1.570 117 N HN 0.208 nan 8.380 nan 0.000 0.504 118 E N 2.719 122.621 120.200 -0.498 0.000 2.070 118 E HA -0.153 4.197 4.350 0.000 0.000 0.197 118 E C 1.360 177.707 176.600 -0.420 0.000 1.004 118 E CA 2.078 58.107 56.400 -0.619 0.000 0.805 118 E CB -0.138 29.439 29.700 -0.206 0.000 0.744 118 E HN 0.766 nan 8.360 nan 0.000 0.451 119 G N 0.049 108.694 108.800 -0.258 0.000 2.464 119 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 119 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 119 G C 1.261 176.044 174.900 -0.196 0.000 1.138 119 G CA 0.596 45.571 45.100 -0.209 0.000 0.793 119 G HN 0.291 nan 8.290 nan 0.000 0.539 120 N N -0.079 118.510 118.700 -0.186 0.000 2.069 120 N HA -0.127 4.613 4.740 0.000 0.000 0.191 120 N C 2.050 177.471 175.510 -0.148 0.000 1.031 120 N CA 0.927 53.894 53.050 -0.138 0.000 0.852 120 N CB -0.135 38.280 38.487 -0.119 0.000 1.018 120 N HN 0.211 nan 8.380 nan 0.000 0.423 121 L N 1.305 122.392 121.223 -0.227 0.000 2.046 121 L HA -0.091 4.249 4.340 0.000 0.000 0.208 121 L C 1.756 178.517 176.870 -0.181 0.000 1.077 121 L CA 1.501 56.221 54.840 -0.200 0.000 0.747 121 L CB -0.334 41.546 42.059 -0.299 0.000 0.896 121 L HN 0.210 nan 8.230 nan 0.000 0.432 122 L N -0.862 120.188 121.223 -0.289 0.000 2.209 122 L HA -0.104 4.236 4.340 0.000 0.000 0.207 122 L C 2.355 179.141 176.870 -0.139 0.000 1.094 122 L CA 0.822 55.420 54.840 -0.403 0.000 0.790 122 L CB -0.785 40.792 42.059 -0.803 0.000 0.932 122 L HN 0.425 nan 8.230 nan 0.000 0.447 123 N N 0.914 119.543 118.700 -0.118 0.000 2.137 123 N HA -0.214 4.526 4.740 0.000 0.000 0.190 123 N C 1.760 177.252 175.510 -0.030 0.000 1.017 123 N CA 1.659 54.685 53.050 -0.040 0.000 0.859 123 N CB 0.230 38.682 38.487 -0.058 0.000 1.002 123 N HN 0.348 nan 8.380 nan 0.000 0.428 124 A N 1.114 123.890 122.820 -0.072 0.000 1.872 124 A HA -0.018 4.302 4.320 0.000 0.000 0.214 124 A C 2.351 179.872 177.584 -0.105 0.000 1.187 124 A CA 0.730 52.661 52.037 -0.178 0.000 0.614 124 A CB -0.604 18.280 19.000 -0.193 0.000 0.826 124 A HN 0.288 nan 8.150 nan 0.000 0.442 125 I N 0.141 120.743 120.570 0.054 0.000 2.208 125 I HA -0.302 3.868 4.170 0.000 0.000 0.245 125 I C 2.813 179.170 176.117 0.400 0.000 1.097 125 I CA 1.171 62.616 61.300 0.243 0.000 1.363 125 I CB -0.225 38.000 38.000 0.375 0.000 1.051 125 I HN 0.341 nan 8.210 nan 0.000 0.413 126 A N 0.511 123.552 122.820 0.369 0.000 2.121 126 A HA -0.166 4.154 4.320 0.000 0.000 0.218 126 A C 2.159 179.926 177.584 0.304 0.000 1.154 126 A CA 1.409 53.633 52.037 0.312 0.000 0.679 126 A CB -0.330 18.827 19.000 0.261 0.000 0.795 126 A HN 0.405 nan 8.150 nan 0.000 0.458 127 K N -0.840 119.692 120.400 0.220 0.000 2.308 127 K HA 0.118 4.438 4.320 0.000 0.000 0.197 127 K C 0.562 177.181 176.600 0.032 0.000 1.049 127 K CA 0.843 57.228 56.287 0.164 0.000 0.991 127 K CB 0.198 32.683 32.500 -0.025 0.000 0.836 127 K HN 0.806 nan 8.250 nan 0.000 0.500 128 Q N -1.016 118.691 119.800 -0.155 0.000 2.829 128 Q HA 0.306 4.646 4.340 0.000 0.000 0.296 128 Q C -3.211 172.518 176.000 -0.452 0.000 0.893 128 Q CA -2.247 53.142 55.803 -0.689 0.000 0.772 128 Q CB 0.902 29.331 28.738 -0.514 0.000 1.489 128 Q HN -0.286 nan 8.270 nan 0.000 0.420 129 P HA 0.081 nan 4.420 nan 0.000 0.265 129 P C -0.926 176.348 177.300 -0.043 0.000 1.193 129 P CA 0.040 63.057 63.100 -0.138 0.000 0.765 129 P CB 0.555 32.188 31.700 -0.111 0.000 0.823 130 V N 2.527 122.473 119.914 0.054 0.000 2.604 130 V HA 0.339 4.459 4.120 0.000 0.000 0.305 130 V C 0.378 176.549 176.094 0.127 0.000 1.043 130 V CA -0.657 61.716 62.300 0.121 0.000 0.888 130 V CB 1.875 33.769 31.823 0.119 0.000 0.995 130 V HN 0.489 nan 8.190 nan 0.000 0.429 131 S N 3.595 119.387 115.700 0.154 0.000 2.505 131 S HA 0.593 5.064 4.470 0.000 0.000 0.276 131 S C -0.398 174.282 174.600 0.133 0.000 1.274 131 S CA -0.308 57.968 58.200 0.126 0.000 1.053 131 S CB 0.458 63.749 63.200 0.151 0.000 0.919 131 S HN 1.101 nan 8.310 nan 0.000 0.490 132 V N 3.092 123.059 119.914 0.089 0.000 3.130 132 V HA 0.915 5.035 4.120 0.000 0.000 0.310 132 V C -0.254 175.865 176.094 0.042 0.000 1.158 132 V CA -0.824 61.530 62.300 0.090 0.000 1.029 132 V CB 1.376 33.263 31.823 0.107 0.000 1.057 132 V HN 0.834 nan 8.190 nan 0.000 0.436 133 V N 0.476 120.419 119.914 0.048 0.000 2.769 133 V HA 1.018 5.138 4.120 0.000 0.000 0.312 133 V C -0.044 176.049 176.094 -0.001 0.000 1.058 133 V CA -0.197 62.108 62.300 0.009 0.000 0.952 133 V CB 1.201 33.041 31.823 0.029 0.000 1.019 133 V HN 2.224 nan 8.190 nan 0.000 0.445 134 V N -0.042 119.843 119.914 -0.048 0.000 3.087 134 V HA 0.647 4.767 4.120 0.000 0.000 0.306 134 V C -0.606 175.388 176.094 -0.168 0.000 1.187 134 V CA -0.663 61.581 62.300 -0.092 0.000 0.999 134 V CB 1.822 33.587 31.823 -0.097 0.000 1.049 134 V HN 1.181 nan 8.190 nan 0.000 0.431 135 E N 1.731 121.829 120.200 -0.170 0.000 2.152 135 E HA 0.413 4.763 4.350 0.000 0.000 0.285 135 E C 0.635 176.971 176.600 -0.441 0.000 1.043 135 E CA 0.384 56.672 56.400 -0.186 0.000 0.839 135 E CB 1.592 31.252 29.700 -0.067 0.000 1.069 135 E HN 1.044 nan 8.360 nan 0.000 0.399 136 S N 3.570 118.955 115.700 -0.525 0.000 2.523 136 S HA -0.001 4.469 4.470 0.000 0.000 0.217 136 S C 1.352 175.829 174.600 -0.204 0.000 0.996 136 S CA -0.194 57.466 58.200 -0.901 0.000 0.921 136 S CB 0.042 62.676 63.200 -0.944 0.000 0.829 136 S HN 0.598 nan 8.310 nan 0.000 0.495 137 K N 1.298 121.647 120.400 -0.086 0.000 2.288 137 K HA 0.132 4.452 4.320 0.000 0.000 0.201 137 K C 1.125 177.775 176.600 0.083 0.000 1.048 137 K CA 0.676 56.971 56.287 0.014 0.000 0.956 137 K CB -0.863 31.640 32.500 0.006 0.000 0.746 137 K HN 0.295 nan 8.250 nan 0.000 0.461 138 G N 1.636 110.512 108.800 0.127 0.000 2.432 138 G HA2 -0.043 3.917 3.960 0.000 0.000 0.239 138 G HA3 -0.043 3.917 3.960 0.000 0.000 0.239 138 G C 0.222 175.277 174.900 0.257 0.000 1.291 138 G CA -0.404 44.813 45.100 0.195 0.000 0.863 138 G HN 0.308 nan 8.290 nan 0.000 0.560 139 R N 2.187 122.810 120.500 0.205 0.000 2.096 139 R HA -0.102 4.238 4.340 0.000 0.000 0.240 139 R C -0.198 176.272 176.300 0.284 0.000 1.139 139 R CA 1.831 58.054 56.100 0.205 0.000 0.952 139 R CB -0.633 29.751 30.300 0.140 0.000 0.854 139 R HN 0.458 nan 8.270 nan 0.000 0.436 140 P HA -0.184 nan 4.420 nan 0.000 0.216 140 P C 0.839 178.499 177.300 0.600 0.000 1.150 140 P CA 1.216 64.584 63.100 0.447 0.000 0.843 140 P CB -0.128 31.845 31.700 0.454 0.000 0.787 141 F N 0.381 120.576 119.950 0.409 0.000 2.084 141 F HA -0.151 4.376 4.527 0.000 0.000 0.296 141 F C 2.312 178.390 175.800 0.462 0.000 1.111 141 F CA 1.625 59.713 58.000 0.148 0.000 1.224 141 F CB -0.711 38.324 39.000 0.059 0.000 0.991 141 F HN -0.141 nan 8.300 nan 0.000 0.471 142 Q N -0.215 119.985 119.800 0.667 0.000 2.224 142 Q HA -0.109 4.231 4.340 0.000 0.000 0.203 142 Q C 1.884 178.181 176.000 0.495 0.000 0.970 142 Q CA 1.129 57.295 55.803 0.604 0.000 0.865 142 Q CB -0.071 28.846 28.738 0.297 0.000 0.922 142 Q HN 0.459 nan 8.270 nan 0.000 0.445 143 L N -0.330 121.094 121.223 0.335 0.000 2.607 143 L HA 0.110 4.450 4.340 0.000 0.000 0.228 143 L C 0.192 177.101 176.870 0.066 0.000 1.123 143 L CA -0.547 54.405 54.840 0.188 0.000 0.890 143 L CB 0.134 42.274 42.059 0.134 0.000 1.103 143 L HN 0.212 nan 8.230 nan 0.000 0.468 144 Y N 2.074 122.308 120.300 -0.110 0.000 2.865 144 Y HA -0.232 4.318 4.550 0.000 0.000 0.338 144 Y C 0.902 176.429 175.900 -0.622 0.000 1.269 144 Y CA 0.960 58.821 58.100 -0.398 0.000 1.585 144 Y CB 0.269 38.299 38.460 -0.716 0.000 1.224 144 Y HN 0.013 nan 8.280 nan 0.000 0.554 145 K N 4.242 124.044 120.400 -0.997 0.000 2.477 145 K HA 0.434 4.754 4.320 0.000 0.000 0.208 145 K C 0.008 176.088 176.600 -0.868 0.000 1.117 145 K CA 0.300 56.110 56.287 -0.796 0.000 1.039 145 K CB 1.040 33.306 32.500 -0.389 0.000 0.937 145 K HN 0.883 nan 8.250 nan 0.000 0.570 146 G N -0.374 107.629 108.800 -1.328 0.000 2.352 146 G HA2 0.383 4.343 3.960 0.000 0.000 0.302 146 G HA3 0.383 4.343 3.960 0.000 0.000 0.302 146 G C -0.580 174.061 174.900 -0.432 0.000 1.370 146 G CA -0.282 44.337 45.100 -0.802 0.000 0.918 146 G HN 0.383 nan 8.290 nan 0.000 0.610 147 G N -1.428 107.296 108.800 -0.127 0.000 2.712 147 G HA2 0.196 4.156 3.960 0.000 0.000 0.683 147 G HA3 0.196 4.156 3.960 0.000 0.000 0.683 147 G C -0.010 174.975 174.900 0.143 0.000 1.320 147 G CA -0.288 44.812 45.100 -0.000 0.000 0.847 147 G HN 1.483 nan 8.290 nan 0.000 0.553 148 I N 0.712 121.331 120.570 0.082 0.000 2.578 148 I HA 0.175 4.345 4.170 0.000 0.000 0.286 148 I C 0.652 176.881 176.117 0.187 0.000 1.126 148 I CA 0.078 61.446 61.300 0.114 0.000 1.380 148 I CB 0.128 38.169 38.000 0.069 0.000 1.408 148 I HN 0.418 nan 8.210 nan 0.000 0.532 149 F N 7.444 127.442 119.950 0.080 0.000 2.444 149 F HA 0.170 4.697 4.527 -0.000 0.000 0.360 149 F C 0.955 176.791 175.800 0.059 0.000 1.106 149 F CA -0.011 58.029 58.000 0.067 0.000 1.170 149 F CB 0.426 39.371 39.000 -0.093 0.000 1.113 149 F HN 0.482 nan 8.300 nan 0.000 0.521 150 E N 4.343 124.273 120.200 -0.449 0.000 2.660 150 E HA 0.344 4.694 4.350 0.000 0.000 0.216 150 E C 0.785 177.095 176.600 -0.483 0.000 0.986 150 E CA 0.134 56.353 56.400 -0.302 0.000 1.037 150 E CB 0.489 30.095 29.700 -0.156 0.000 1.041 150 E HN 0.965 nan 8.360 nan 0.000 0.480 151 G N 2.890 111.019 108.800 -1.118 0.000 2.500 151 G HA2 -0.166 3.794 3.960 0.000 0.000 0.209 151 G HA3 -0.166 3.794 3.960 0.000 0.000 0.209 151 G C -2.638 172.006 174.900 -0.427 0.000 1.283 151 G CA -1.063 43.669 45.100 -0.613 0.000 0.960 151 G HN 0.032 nan 8.290 nan 0.000 0.528 152 P HA 0.538 nan 4.420 nan 0.000 0.271 152 P C 0.240 177.581 177.300 0.069 0.000 1.216 152 P CA 0.494 63.566 63.100 -0.046 0.000 0.776 152 P CB 0.563 32.265 31.700 0.003 0.000 0.881 153 c N -0.056 118.593 118.600 0.082 0.000 3.311 153 c HA 0.875 5.445 4.570 0.000 0.000 0.325 153 c C 0.528 174.661 174.090 0.071 0.000 1.352 153 c CA -0.581 55.830 56.329 0.137 0.000 1.308 153 c CB 1.587 44.252 42.510 0.259 0.000 1.619 153 c HN 0.669 nan 8.230 nan 0.000 0.469 154 G N 0.081 108.917 108.800 0.060 0.000 2.531 154 G HA2 0.581 4.541 3.960 0.000 0.000 0.281 154 G HA3 0.581 4.541 3.960 0.000 0.000 0.281 154 G C 0.556 175.469 174.900 0.022 0.000 1.382 154 G CA 0.340 45.459 45.100 0.032 0.000 1.045 154 G HN 1.576 nan 8.290 nan 0.000 0.533 155 T N -2.787 111.773 114.554 0.010 0.000 3.182 155 T HA 0.294 4.644 4.350 0.000 0.000 0.277 155 T C 0.481 175.182 174.700 0.003 0.000 1.013 155 T CA -0.282 61.819 62.100 0.002 0.000 0.900 155 T CB 0.026 68.894 68.868 0.000 0.000 1.098 155 T HN 0.269 nan 8.240 nan 0.000 0.543 156 K N 3.141 123.543 120.400 0.003 0.000 2.155 156 K HA 0.352 4.672 4.320 0.000 0.000 0.240 156 K C 0.483 177.078 176.600 -0.008 0.000 1.193 156 K CA -0.460 55.829 56.287 0.003 0.000 1.104 156 K CB 0.118 32.621 32.500 0.006 0.000 1.558 156 K HN 0.466 nan 8.250 nan 0.000 0.313 157 V N -0.444 119.466 119.914 -0.006 0.000 2.872 157 V HA 0.104 4.224 4.120 0.000 0.000 0.307 157 V C 0.378 176.464 176.094 -0.013 0.000 1.072 157 V CA 0.090 62.377 62.300 -0.021 0.000 1.148 157 V CB 1.020 32.841 31.823 -0.003 0.000 0.954 157 V HN 0.767 nan 8.190 nan 0.000 0.490 158 D N -0.567 119.823 120.400 -0.018 0.000 2.619 158 D HA 0.182 4.822 4.640 0.000 0.000 0.300 158 D C -0.214 176.128 176.300 0.071 0.000 1.502 158 D CA 0.142 54.149 54.000 0.012 0.000 0.865 158 D CB -0.768 40.033 40.800 0.000 0.000 1.343 158 D HN 0.874 nan 8.370 nan 0.000 0.447 159 H N 0.399 119.404 119.070 -0.108 0.000 3.026 159 H HA 0.741 5.297 4.556 0.000 0.000 0.352 159 H C -1.627 173.629 175.328 -0.120 0.000 1.090 159 H CA -0.447 55.521 56.048 -0.134 0.000 1.268 159 H CB 1.795 31.395 29.762 -0.270 0.000 1.816 159 H HN 0.178 nan 8.280 nan 0.000 0.518 160 A N 4.067 126.614 122.820 -0.455 0.000 2.317 160 A HA 0.762 5.082 4.320 0.000 0.000 0.327 160 A C -0.625 176.672 177.584 -0.479 0.000 1.178 160 A CA 0.104 51.969 52.037 -0.286 0.000 0.817 160 A CB 0.440 19.379 19.000 -0.102 0.000 1.189 160 A HN 0.785 nan 8.150 nan 0.000 0.489 161 V N -1.021 118.730 119.914 -0.271 0.000 3.103 161 V HA 0.842 4.962 4.120 0.000 0.000 0.311 161 V C -0.349 175.695 176.094 -0.084 0.000 1.322 161 V CA -0.783 61.370 62.300 -0.245 0.000 1.063 161 V CB 1.374 33.082 31.823 -0.193 0.000 1.090 161 V HN 0.731 nan 8.190 nan 0.000 0.462 162 T N 1.559 116.087 114.554 -0.043 0.000 2.809 162 T HA 0.734 5.084 4.350 0.000 0.000 0.284 162 T C 0.020 174.776 174.700 0.095 0.000 0.992 162 T CA 0.265 62.383 62.100 0.031 0.000 0.957 162 T CB 1.192 70.073 68.868 0.021 0.000 0.942 162 T HN 1.341 nan 8.240 nan 0.000 0.439 163 A N 2.764 125.661 122.820 0.130 0.000 2.496 163 A HA 0.354 4.674 4.320 0.000 0.000 0.278 163 A C 1.333 179.051 177.584 0.224 0.000 1.137 163 A CA -0.338 51.812 52.037 0.189 0.000 0.805 163 A CB -0.459 18.651 19.000 0.184 0.000 1.077 163 A HN 1.065 nan 8.150 nan 0.000 0.513 164 V N 0.861 120.943 119.914 0.279 0.000 3.528 164 V HA 0.655 4.775 4.120 0.000 0.000 0.294 164 V C 0.581 176.892 176.094 0.362 0.000 1.404 164 V CA 0.586 63.092 62.300 0.344 0.000 1.065 164 V CB -0.582 31.448 31.823 0.345 0.000 0.904 164 V HN 1.499 nan 8.190 nan 0.000 0.435 165 G N -0.025 108.942 108.800 0.279 0.000 2.349 165 G HA2 0.576 4.536 3.960 0.000 0.000 0.294 165 G HA3 0.576 4.536 3.960 0.000 0.000 0.294 165 G C -1.688 173.306 174.900 0.155 0.000 1.380 165 G CA -0.118 45.045 45.100 0.106 0.000 0.811 165 G HN 1.018 nan 8.290 nan 0.000 0.519 166 Y N -2.202 118.076 120.300 -0.037 0.000 2.670 166 Y HA 0.909 5.459 4.550 0.000 0.000 0.334 166 Y C 0.244 175.889 175.900 -0.426 0.000 1.185 166 Y CA -0.689 57.297 58.100 -0.190 0.000 1.053 166 Y CB 1.316 39.702 38.460 -0.123 0.000 1.298 166 Y HN 1.951 nan 8.280 nan 0.000 0.459 167 G N 1.048 109.476 108.800 -0.619 0.000 2.336 167 G HA2 0.449 4.409 3.960 0.000 0.000 0.286 167 G HA3 0.449 4.409 3.960 0.000 0.000 0.286 167 G C -2.304 172.241 174.900 -0.591 0.000 1.269 167 G CA -1.221 43.582 45.100 -0.496 0.000 0.873 167 G HN 0.635 nan 8.290 nan 0.000 0.494 168 K N -0.224 120.084 120.400 -0.154 0.000 2.507 168 K HA 0.736 5.056 4.320 0.000 0.000 0.251 168 K C -0.981 175.753 176.600 0.222 0.000 0.943 168 K CA -0.241 56.081 56.287 0.057 0.000 0.794 168 K CB 1.904 34.420 32.500 0.028 0.000 1.188 168 K HN 1.006 nan 8.250 nan 0.000 0.428 169 S N 2.319 118.187 115.700 0.279 0.000 2.566 169 S HA 0.444 4.914 4.470 0.000 0.000 0.273 169 S C -0.081 174.591 174.600 0.119 0.000 1.157 169 S CA -0.243 58.094 58.200 0.227 0.000 0.938 169 S CB 1.187 64.526 63.200 0.232 0.000 1.087 169 S HN 0.869 nan 8.310 nan 0.000 0.474 170 G N 2.544 111.385 108.800 0.068 0.000 1.987 170 G HA2 0.238 4.198 3.960 0.000 0.000 0.243 170 G HA3 0.238 4.198 3.960 0.000 0.000 0.243 170 G C 1.345 176.276 174.900 0.052 0.000 0.644 170 G CA 0.618 45.746 45.100 0.047 0.000 0.962 170 G HN 2.318 nan 8.290 nan 0.000 0.387 171 G N -0.312 108.527 108.800 0.063 0.000 2.155 171 G HA2 -0.290 3.670 3.960 0.000 0.000 0.257 171 G HA3 -0.290 3.670 3.960 0.000 0.000 0.257 171 G C 0.484 175.430 174.900 0.077 0.000 0.983 171 G CA 0.746 45.883 45.100 0.061 0.000 0.676 171 G HN 0.796 nan 8.290 nan 0.000 0.528 172 K N 0.521 120.990 120.400 0.115 0.000 2.138 172 K HA 0.544 4.864 4.320 0.000 0.000 0.263 172 K C 0.768 177.475 176.600 0.178 0.000 0.965 172 K CA -0.156 56.210 56.287 0.131 0.000 0.868 172 K CB 1.724 34.315 32.500 0.152 0.000 1.083 172 K HN 0.294 nan 8.250 nan 0.000 0.443 173 G N 2.468 111.342 108.800 0.123 0.000 2.343 173 G HA2 0.234 4.194 3.960 0.000 0.000 0.254 173 G HA3 0.234 4.194 3.960 0.000 0.000 0.254 173 G C -0.654 174.362 174.900 0.193 0.000 1.277 173 G CA 0.152 45.301 45.100 0.083 0.000 0.909 173 G HN 0.585 nan 8.290 nan 0.000 0.502 174 Y N 0.269 120.643 120.300 0.124 0.000 2.615 174 Y HA 0.754 5.305 4.550 0.000 0.000 0.341 174 Y C -0.813 175.196 175.900 0.182 0.000 1.089 174 Y CA -1.993 56.190 58.100 0.139 0.000 1.049 174 Y CB 1.371 39.905 38.460 0.124 0.000 1.296 174 Y HN 0.376 nan 8.280 nan 0.000 0.470 175 I N 2.930 123.731 120.570 0.385 0.000 2.354 175 I HA 0.267 4.437 4.170 0.000 0.000 0.292 175 I C -1.049 175.356 176.117 0.479 0.000 0.989 175 I CA -0.934 60.581 61.300 0.359 0.000 1.188 175 I CB 1.726 39.892 38.000 0.278 0.000 1.342 175 I HN 0.556 nan 8.210 nan 0.000 0.457 176 L N 8.564 130.069 121.223 0.470 0.000 2.325 176 L HA 0.387 4.727 4.340 0.000 0.000 0.284 176 L C -0.640 176.435 176.870 0.342 0.000 1.089 176 L CA 0.170 55.247 54.840 0.395 0.000 0.836 176 L CB -0.043 42.227 42.059 0.350 0.000 1.184 176 L HN 0.290 nan 8.230 nan 0.000 0.444 177 I N 5.241 126.005 120.570 0.323 0.000 2.339 177 I HA 0.285 4.455 4.170 0.000 0.000 0.290 177 I C 0.268 176.511 176.117 0.209 0.000 0.994 177 I CA -0.562 60.880 61.300 0.235 0.000 1.191 177 I CB 1.213 39.303 38.000 0.150 0.000 1.343 177 I HN 0.582 nan 8.210 nan 0.000 0.458 178 K N 5.374 125.807 120.400 0.056 0.000 2.310 178 K HA 0.145 4.465 4.320 0.000 0.000 0.290 178 K C -0.045 176.390 176.600 -0.274 0.000 1.077 178 K CA -0.263 55.821 56.287 -0.339 0.000 0.922 178 K CB 0.449 32.832 32.500 -0.195 0.000 1.057 178 K HN 0.493 nan 8.250 nan 0.000 0.479 179 N N 0.970 119.469 118.700 -0.334 0.000 2.434 179 N HA 0.122 4.862 4.740 0.000 0.000 0.266 179 N C -0.533 174.729 175.510 -0.413 0.000 1.223 179 N CA -0.378 52.417 53.050 -0.425 0.000 0.972 179 N CB 1.232 39.340 38.487 -0.632 0.000 1.207 179 N HN 0.497 nan 8.380 nan 0.000 0.525 180 S N 0.076 115.472 115.700 -0.506 0.000 2.525 180 S HA 0.288 4.758 4.470 0.000 0.000 0.242 180 S C -0.404 173.966 174.600 -0.383 0.000 1.164 180 S CA -0.687 57.249 58.200 -0.439 0.000 1.154 180 S CB -0.517 62.322 63.200 -0.602 0.000 0.875 180 S HN 0.558 nan 8.310 nan 0.000 0.482 181 W N 1.746 122.710 121.300 -0.560 0.000 2.653 181 W HA 0.585 5.245 4.660 0.000 0.000 0.391 181 W C 1.052 177.208 176.519 -0.604 0.000 0.962 181 W CA -0.454 56.445 57.345 -0.744 0.000 1.900 181 W CB -0.282 28.758 29.460 -0.700 0.000 1.176 181 W HN 0.736 nan 8.180 nan 0.000 0.582 182 G N 0.645 109.340 108.800 -0.176 0.000 2.756 182 G HA2 -0.232 3.728 3.960 0.000 0.000 0.678 182 G HA3 -0.232 3.728 3.960 0.000 0.000 0.678 182 G C 0.687 175.688 174.900 0.169 0.000 1.349 182 G CA -0.020 45.137 45.100 0.094 0.000 0.847 182 G HN 0.149 nan 8.290 nan 0.000 0.548 183 T N -2.113 112.549 114.554 0.180 0.000 3.081 183 T HA 0.509 4.859 4.350 0.000 0.000 0.250 183 T C 2.422 177.223 174.700 0.168 0.000 1.100 183 T CA 1.425 63.625 62.100 0.168 0.000 1.038 183 T CB 0.336 69.287 68.868 0.139 0.000 0.962 183 T HN 1.999 nan 8.240 nan 0.000 0.516 184 A N 0.731 123.663 122.820 0.187 0.000 1.978 184 A HA 0.097 4.417 4.320 0.000 0.000 0.220 184 A C 0.852 178.556 177.584 0.201 0.000 1.170 184 A CA 0.236 52.376 52.037 0.173 0.000 0.636 184 A CB -0.826 18.263 19.000 0.149 0.000 0.810 184 A HN 0.803 nan 8.150 nan 0.000 0.448 185 W N -0.081 121.264 121.300 0.075 0.000 2.316 185 W HA 0.436 5.096 4.660 -0.000 0.000 0.321 185 W C 0.926 177.487 176.519 0.071 0.000 1.203 185 W CA 0.560 57.958 57.345 0.088 0.000 1.214 185 W CB 0.395 29.957 29.460 0.171 0.000 1.169 185 W HN 0.819 nan 8.180 nan 0.000 0.561 186 G N 3.489 111.782 108.800 -0.844 0.000 2.578 186 G HA2 -0.332 3.628 3.960 0.000 0.000 0.275 186 G HA3 -0.332 3.628 3.960 0.000 0.000 0.275 186 G C -0.474 174.241 174.900 -0.309 0.000 1.271 186 G CA 0.089 44.690 45.100 -0.832 0.000 0.941 186 G HN 0.710 nan 8.290 nan 0.000 0.564 187 E N 1.282 121.448 120.200 -0.056 0.000 1.924 187 E HA 0.340 4.690 4.350 0.000 0.000 0.261 187 E C 0.567 177.258 176.600 0.152 0.000 1.088 187 E CA -0.059 56.347 56.400 0.009 0.000 0.909 187 E CB 0.346 30.078 29.700 0.053 0.000 1.112 187 E HN 0.587 nan 8.360 nan 0.000 0.425 188 K N 1.865 122.329 120.400 0.107 0.000 3.311 188 K HA -0.311 4.009 4.320 0.000 0.000 0.270 188 K C 0.555 177.303 176.600 0.246 0.000 0.927 188 K CA 0.619 57.003 56.287 0.162 0.000 0.706 188 K CB -1.489 31.104 32.500 0.155 0.000 1.418 188 K HN 0.977 nan 8.250 nan 0.000 0.459 189 G N -1.626 107.321 108.800 0.245 0.000 2.194 189 G HA2 -0.316 3.644 3.960 0.000 0.000 0.236 189 G HA3 -0.316 3.644 3.960 0.000 0.000 0.236 189 G C -0.299 174.671 174.900 0.118 0.000 0.987 189 G CA 0.362 45.590 45.100 0.213 0.000 0.635 189 G HN 0.361 nan 8.290 nan 0.000 0.520 190 Y N -0.429 120.004 120.300 0.221 0.000 2.534 190 Y HA 0.787 5.337 4.550 -0.000 0.000 0.329 190 Y C 0.473 176.474 175.900 0.168 0.000 1.154 190 Y CA -0.903 57.310 58.100 0.189 0.000 1.192 190 Y CB 1.655 40.178 38.460 0.105 0.000 1.275 190 Y HN 0.230 nan 8.280 nan 0.000 0.491 191 I N 1.945 122.653 120.570 0.230 0.000 2.545 191 I HA 0.488 4.658 4.170 0.000 0.000 0.292 191 I C -1.095 175.048 176.117 0.044 0.000 1.040 191 I CA -0.904 60.354 61.300 -0.070 0.000 1.068 191 I CB 1.081 38.733 38.000 -0.580 0.000 1.251 191 I HN 0.579 nan 8.210 nan 0.000 0.424 192 R N 8.210 128.727 120.500 0.028 0.000 2.215 192 R HA 0.518 4.858 4.340 0.000 0.000 0.337 192 R C -0.926 175.450 176.300 0.128 0.000 1.010 192 R CA -0.536 55.593 56.100 0.049 0.000 0.871 192 R CB 0.870 31.014 30.300 -0.260 0.000 1.134 192 R HN 0.560 nan 8.270 nan 0.000 0.477 193 I N 3.032 123.726 120.570 0.208 0.000 2.342 193 I HA 0.118 4.288 4.170 0.000 0.000 0.291 193 I C 0.860 177.138 176.117 0.268 0.000 1.010 193 I CA -0.599 60.852 61.300 0.252 0.000 1.308 193 I CB 1.040 39.181 38.000 0.234 0.000 1.400 193 I HN 0.304 nan 8.210 nan 0.000 0.488 194 K N 7.148 127.681 120.400 0.222 0.000 2.473 194 K HA -0.040 4.280 4.320 0.000 0.000 0.277 194 K C -0.032 176.655 176.600 0.145 0.000 1.052 194 K CA 0.201 56.592 56.287 0.174 0.000 1.114 194 K CB 0.324 32.885 32.500 0.102 0.000 0.869 194 K HN 0.524 nan 8.250 nan 0.000 0.481 195 R N 2.672 123.267 120.500 0.157 0.000 2.345 195 R HA 0.066 4.406 4.340 0.000 0.000 0.331 195 R C 0.177 176.553 176.300 0.126 0.000 1.067 195 R CA -0.353 55.849 56.100 0.169 0.000 0.962 195 R CB 0.566 30.957 30.300 0.152 0.000 0.987 195 R HN 0.559 nan 8.270 nan 0.000 0.451 196 A N 6.215 129.077 122.820 0.071 0.000 2.555 196 A HA 0.183 4.503 4.320 0.000 0.000 0.233 196 A C -1.926 175.776 177.584 0.196 0.000 1.060 196 A CA -0.740 51.349 52.037 0.087 0.000 0.759 196 A CB -0.099 18.881 19.000 -0.032 0.000 0.995 196 A HN 0.462 nan 8.150 nan 0.000 0.506 197 P HA 0.514 nan 4.420 nan 0.000 0.292 197 P C 0.829 178.182 177.300 0.088 0.000 1.300 197 P CA 0.842 63.997 63.100 0.092 0.000 0.900 197 P CB 1.468 33.195 31.700 0.046 0.000 1.139 198 G N 3.164 111.987 108.800 0.039 0.000 2.622 198 G HA2 -0.294 3.666 3.960 0.000 0.000 0.307 198 G HA3 -0.294 3.666 3.960 0.000 0.000 0.307 198 G C -0.262 174.665 174.900 0.045 0.000 1.226 198 G CA 0.145 45.253 45.100 0.012 0.000 0.997 198 G HN 0.674 nan 8.290 nan 0.000 0.551 199 N N 0.671 119.400 118.700 0.047 0.000 2.422 199 N HA 0.578 5.318 4.740 0.000 0.000 0.266 199 N C -0.387 175.186 175.510 0.105 0.000 1.007 199 N CA 0.727 53.815 53.050 0.062 0.000 0.941 199 N CB 1.619 40.125 38.487 0.032 0.000 1.115 199 N HN 0.768 nan 8.380 nan 0.000 0.492 200 S N 1.866 117.670 115.700 0.174 0.000 2.565 200 S HA 0.374 4.844 4.470 0.000 0.000 0.274 200 S C -2.452 172.251 174.600 0.171 0.000 1.144 200 S CA -1.152 57.139 58.200 0.151 0.000 0.849 200 S CB 1.214 64.522 63.200 0.181 0.000 1.103 200 S HN 0.227 nan 8.310 nan 0.000 0.455 201 P HA 0.231 nan 4.420 nan 0.000 0.226 201 P C 0.831 178.044 177.300 -0.144 0.000 1.153 201 P CA 1.481 64.595 63.100 0.023 0.000 0.777 201 P CB -0.508 31.187 31.700 -0.008 0.000 0.794 202 G N -0.926 107.616 108.800 -0.429 0.000 2.663 202 G HA2 -0.141 3.820 3.960 0.000 0.000 0.686 202 G HA3 -0.141 3.820 3.960 0.000 0.000 0.686 202 G C -0.737 173.929 174.900 -0.390 0.000 1.246 202 G CA -0.756 43.742 45.100 -1.003 0.000 0.795 202 G HN 0.001 nan 8.290 nan 0.000 0.627 203 V N 1.168 120.904 119.914 -0.297 0.000 2.493 203 V HA 0.266 4.386 4.120 0.000 0.000 0.292 203 V C 1.793 177.881 176.094 -0.010 0.000 1.016 203 V CA 0.960 63.209 62.300 -0.085 0.000 1.097 203 V CB -0.012 31.810 31.823 -0.001 0.000 0.947 203 V HN 2.109 nan 8.190 nan 0.000 0.479 204 c N 3.347 121.966 118.600 0.031 0.000 4.456 204 c HA -0.147 4.423 4.570 0.000 0.000 0.288 204 c C 1.652 175.740 174.090 -0.004 0.000 1.374 204 c CA 0.266 56.633 56.329 0.062 0.000 1.956 204 c CB -2.471 40.139 42.510 0.166 0.000 1.255 204 c HN 2.012 nan 8.230 nan 0.000 0.788 205 G N -0.477 108.297 108.800 -0.043 0.000 2.203 205 G HA2 -0.292 3.668 3.960 0.000 0.000 0.263 205 G HA3 -0.292 3.668 3.960 0.000 0.000 0.263 205 G C 0.560 175.440 174.900 -0.034 0.000 1.012 205 G CA 0.596 45.671 45.100 -0.042 0.000 0.749 205 G HN 1.214 nan 8.290 nan 0.000 0.512 206 L N -1.031 120.144 121.223 -0.080 0.000 2.263 206 L HA -0.006 4.334 4.340 0.000 0.000 0.216 206 L C 2.115 179.088 176.870 0.172 0.000 1.111 206 L CA 1.934 56.773 54.840 -0.001 0.000 0.773 206 L CB -0.277 41.773 42.059 -0.015 0.000 0.906 206 L HN 0.416 nan 8.230 nan 0.000 0.439 207 Y N -1.547 118.768 120.300 0.026 0.000 2.458 207 Y HA 0.176 4.726 4.550 0.000 0.000 0.256 207 Y C 2.041 177.940 175.900 -0.002 0.000 1.159 207 Y CA -0.468 57.636 58.100 0.008 0.000 1.261 207 Y CB -0.615 37.846 38.460 0.001 0.000 1.119 207 Y HN 0.180 nan 8.280 nan 0.000 0.524 208 K N -0.056 120.426 120.400 0.136 0.000 2.296 208 K HA 0.046 4.366 4.320 0.000 0.000 0.200 208 K C 0.367 177.003 176.600 0.059 0.000 1.048 208 K CA 0.835 57.171 56.287 0.081 0.000 0.966 208 K CB 0.283 32.816 32.500 0.054 0.000 0.754 208 K HN -0.011 nan 8.250 nan 0.000 0.466 209 S N 0.597 116.333 115.700 0.059 0.000 2.382 209 S HA 0.203 4.673 4.470 0.000 0.000 0.228 209 S C -1.669 172.948 174.600 0.029 0.000 0.996 209 S CA -0.683 57.543 58.200 0.043 0.000 1.094 209 S CB 0.780 64.054 63.200 0.122 0.000 1.209 209 S HN 0.011 nan 8.310 nan 0.000 0.420 210 S N 3.974 119.572 115.700 -0.169 0.000 2.552 210 S HA 0.744 5.214 4.470 0.000 0.000 0.314 210 S C -1.494 172.864 174.600 -0.404 0.000 1.099 210 S CA -0.454 57.679 58.200 -0.113 0.000 1.070 210 S CB 0.801 63.994 63.200 -0.013 0.000 0.998 210 S HN 0.650 nan 8.310 nan 0.000 0.474 211 Y N 1.422 121.768 120.300 0.077 0.000 2.545 211 Y HA 0.669 5.219 4.550 0.000 0.000 0.348 211 Y C -0.546 175.423 175.900 0.115 0.000 1.002 211 Y CA -1.097 56.998 58.100 -0.009 0.000 1.039 211 Y CB 1.602 40.037 38.460 -0.042 0.000 1.271 211 Y HN 0.780 nan 8.280 nan 0.000 0.467 212 Y N -0.466 119.936 120.300 0.170 0.000 2.597 212 Y HA 0.776 5.325 4.550 -0.000 0.000 0.340 212 Y C -3.391 172.555 175.900 0.077 0.000 1.097 212 Y CA -3.426 54.726 58.100 0.087 0.000 1.037 212 Y CB 1.194 39.670 38.460 0.027 0.000 1.305 212 Y HN 0.218 nan 8.280 nan 0.000 0.463 213 P HA 0.186 nan 4.420 nan 0.000 0.279 213 P C -0.529 176.873 177.300 0.171 0.000 1.239 213 P CA -0.072 63.095 63.100 0.112 0.000 0.789 213 P CB 1.573 33.319 31.700 0.077 0.000 0.933 214 T N 0.192 114.802 114.554 0.092 0.000 2.867 214 T HA 0.672 5.022 4.350 0.000 0.000 0.282 214 T C -0.442 174.288 174.700 0.052 0.000 1.000 214 T CA -0.679 61.484 62.100 0.106 0.000 1.042 214 T CB 1.903 70.821 68.868 0.084 0.000 0.973 214 T HN 0.504 nan 8.240 nan 0.000 0.465 215 K N 2.195 122.618 120.400 0.039 0.000 2.548 215 K HA 0.443 4.763 4.320 0.000 0.000 0.282 215 K C -0.785 175.821 176.600 0.010 0.000 1.006 215 K CA -0.711 55.584 56.287 0.014 0.000 0.892 215 K CB 1.587 34.088 32.500 0.002 0.000 1.499 215 K HN 1.078 nan 8.250 nan 0.000 0.433 216 N N 0.000 118.702 118.700 0.003 0.000 1.763 216 N HA 0.000 4.740 4.740 0.000 0.000 0.220 216 N CA 0.000 53.051 53.050 0.001 0.000 0.885 216 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 216 N HN 0.000 nan 8.380 nan 0.000 0.667