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 3e5y_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFNVVLVEPE IPPNTGNVIR LCANTGARLH LIEPLGFPLD XXXXXXXXXX DATA SEQUENCE XXXXXQMRVH RDWDAFVAAE APDPARMFAF TTRGSGRFHD RAFEPGDWFV DATA SEQUENCE FGAETRGLAP ALVDRFAPEQ RVRLPMRPGN RSLNLSNTVA VVVFEAWRQA DATA SEQUENCE GFEGGA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.808 176.300 -0.819 0.000 1.140 1 M CA 0.000 54.952 55.300 -0.580 0.000 0.988 1 M CB 0.000 32.179 32.600 -0.701 0.000 1.302 2 F N 2.012 121.888 119.950 -0.124 0.000 2.507 2 F HA 0.528 4.833 4.527 -0.369 0.000 0.327 2 F C -0.225 175.509 175.800 -0.111 0.000 1.068 2 F CA -0.899 57.060 58.000 -0.068 0.000 0.965 2 F CB 0.985 40.080 39.000 0.160 0.000 1.192 2 F HN 0.041 nan 8.300 nan 0.000 0.476 3 N N 1.443 120.128 118.700 -0.024 0.000 2.424 3 N HA 0.416 5.454 4.740 0.497 0.000 0.271 3 N C -1.314 174.366 175.510 0.284 0.000 0.985 3 N CA -0.290 52.723 53.050 -0.062 0.000 0.921 3 N CB 2.367 40.395 38.487 -0.765 0.000 1.149 3 N HN 0.224 nan 8.380 nan 0.000 0.492 4 V N 2.540 122.675 119.914 0.369 0.000 2.398 4 V HA 0.390 4.808 4.120 0.497 0.000 0.286 4 V C 0.012 176.383 176.094 0.460 0.000 1.026 4 V CA -0.690 61.891 62.300 0.469 0.000 0.868 4 V CB 1.855 33.854 31.823 0.293 0.000 0.982 4 V HN 0.299 nan 8.190 nan 0.000 0.443 5 V N 6.573 126.786 119.914 0.499 0.000 2.444 5 V HA 0.487 4.905 4.120 0.497 0.000 0.294 5 V C -0.374 175.943 176.094 0.372 0.000 1.022 5 V CA -0.506 62.015 62.300 0.368 0.000 0.850 5 V CB 1.676 33.624 31.823 0.208 0.000 0.992 5 V HN 0.631 nan 8.190 nan 0.000 0.426 6 L N 5.248 126.638 121.223 0.278 0.000 2.280 6 L HA 0.560 5.198 4.340 0.497 0.000 0.287 6 L C -0.426 176.556 176.870 0.185 0.000 1.023 6 L CA -0.803 54.180 54.840 0.239 0.000 0.819 6 L CB 1.833 43.999 42.059 0.178 0.000 1.212 6 L HN 0.376 nan 8.230 nan 0.000 0.420 7 V N 2.819 122.842 119.914 0.183 0.000 2.353 7 V HA 0.107 4.526 4.120 0.497 0.000 0.264 7 V C 0.390 176.551 176.094 0.112 0.000 1.049 7 V CA -0.488 61.903 62.300 0.151 0.000 0.896 7 V CB 0.232 32.137 31.823 0.136 0.000 1.025 7 V HN 0.885 nan 8.190 nan 0.000 0.475 8 E N 3.571 123.826 120.200 0.092 0.000 2.210 8 E HA -0.164 4.485 4.350 0.497 0.000 0.201 8 E C -2.273 174.372 176.600 0.075 0.000 1.339 8 E CA -0.101 56.332 56.400 0.056 0.000 0.699 8 E CB -1.004 28.728 29.700 0.053 0.000 1.126 8 E HN 0.621 nan 8.360 nan 0.000 0.355 9 P HA -0.019 nan 4.420 nan 0.000 0.271 9 P C 0.071 177.573 177.300 0.337 0.000 1.218 9 P CA 0.325 63.549 63.100 0.208 0.000 0.780 9 P CB 0.837 32.704 31.700 0.277 0.000 0.901 10 E N 0.973 121.358 120.200 0.309 0.000 2.256 10 E HA 0.153 4.802 4.350 0.497 0.000 0.198 10 E C 0.369 177.123 176.600 0.258 0.000 0.908 10 E CA 0.198 56.770 56.400 0.287 0.000 0.915 10 E CB 0.132 29.914 29.700 0.137 0.000 0.890 10 E HN 0.407 nan 8.360 nan 0.000 0.484 11 I N 3.298 123.891 120.570 0.039 0.000 2.304 11 I HA 0.087 4.555 4.170 0.497 0.000 0.291 11 I C -1.832 173.951 176.117 -0.557 0.000 1.018 11 I CA -2.110 59.084 61.300 -0.176 0.000 1.260 11 I CB 1.306 39.240 38.000 -0.110 0.000 1.390 11 I HN -0.110 nan 8.210 nan 0.000 0.475 12 P HA -0.119 nan 4.420 nan 0.000 0.215 12 P C -1.385 175.586 177.300 -0.548 0.000 1.157 12 P CA 1.662 64.087 63.100 -1.126 0.000 0.874 12 P CB -0.926 30.383 31.700 -0.652 0.000 0.790 13 P HA -0.117 nan 4.420 nan 0.000 0.219 13 P C 1.276 178.479 177.300 -0.162 0.000 1.146 13 P CA 1.270 64.254 63.100 -0.194 0.000 0.808 13 P CB -0.510 31.105 31.700 -0.142 0.000 0.779 14 N N -1.472 117.123 118.700 -0.176 0.000 2.142 14 N HA -0.085 4.953 4.740 0.497 0.000 0.186 14 N C 1.658 177.109 175.510 -0.098 0.000 1.023 14 N CA 1.478 54.454 53.050 -0.124 0.000 0.852 14 N CB -1.145 37.280 38.487 -0.103 0.000 0.998 14 N HN 0.122 nan 8.380 nan 0.000 0.424 15 T N -0.169 114.328 114.554 -0.094 0.000 2.809 15 T HA 0.008 4.656 4.350 0.497 0.000 0.260 15 T C 1.912 176.602 174.700 -0.017 0.000 1.039 15 T CA 1.201 63.302 62.100 0.001 0.000 1.141 15 T CB -0.764 68.191 68.868 0.145 0.000 0.869 15 T HN 0.343 nan 8.240 nan 0.000 0.437 16 G N 2.449 111.216 108.800 -0.055 0.000 2.624 16 G HA2 -0.369 3.890 3.960 0.497 0.000 0.221 16 G HA3 -0.369 3.890 3.960 0.497 0.000 0.221 16 G C 1.645 176.518 174.900 -0.044 0.000 1.169 16 G CA 1.307 46.379 45.100 -0.047 0.000 0.771 16 G HN 0.387 nan 8.290 nan 0.000 0.598 17 N N -0.071 118.592 118.700 -0.061 0.000 2.244 17 N HA -0.048 4.990 4.740 0.497 0.000 0.183 17 N C 2.303 177.782 175.510 -0.052 0.000 1.016 17 N CA 0.907 53.923 53.050 -0.055 0.000 0.866 17 N CB -0.267 38.178 38.487 -0.070 0.000 0.980 17 N HN 0.241 nan 8.380 nan 0.000 0.430 18 V N 1.428 121.306 119.914 -0.059 0.000 2.323 18 V HA -0.097 4.321 4.120 0.497 0.000 0.244 18 V C 2.254 178.327 176.094 -0.035 0.000 1.041 18 V CA 0.852 63.114 62.300 -0.064 0.000 1.025 18 V CB -0.266 31.510 31.823 -0.078 0.000 0.656 18 V HN 0.211 nan 8.190 nan 0.000 0.451 19 I N 0.612 121.171 120.570 -0.017 0.000 2.113 19 I HA -0.358 4.110 4.170 0.497 0.000 0.242 19 I C 2.761 178.869 176.117 -0.015 0.000 1.064 19 I CA 2.430 63.724 61.300 -0.009 0.000 1.320 19 I CB -0.508 37.492 38.000 0.001 0.000 1.028 19 I HN 0.354 nan 8.210 nan 0.000 0.406 20 R N 1.818 122.309 120.500 -0.015 0.000 2.120 20 R HA -0.184 4.454 4.340 0.497 0.000 0.234 20 R C 2.126 178.423 176.300 -0.004 0.000 1.123 20 R CA 1.588 57.683 56.100 -0.009 0.000 0.975 20 R CB -0.985 29.311 30.300 -0.007 0.000 0.866 20 R HN 0.408 nan 8.270 nan 0.000 0.446 21 L N -0.343 120.875 121.223 -0.008 0.000 2.201 21 L HA -0.051 4.587 4.340 0.497 0.000 0.212 21 L C 1.724 178.575 176.870 -0.031 0.000 1.105 21 L CA 1.520 56.364 54.840 0.006 0.000 0.775 21 L CB -0.361 41.699 42.059 0.002 0.000 0.913 21 L HN 0.340 nan 8.230 nan 0.000 0.440 22 C N -0.251 119.023 119.300 -0.043 0.000 2.466 22 C HA 0.010 4.768 4.460 0.497 0.000 0.278 22 C C 3.059 178.004 174.990 -0.076 0.000 1.288 22 C CA 0.520 59.499 59.018 -0.064 0.000 1.722 22 C CB -1.380 26.337 27.740 -0.039 0.000 2.017 22 C HN 0.742 nan 8.230 nan 0.000 0.488 23 A N 1.703 124.496 122.820 -0.045 0.000 1.892 23 A HA -0.214 4.404 4.320 0.497 0.000 0.218 23 A C 1.783 179.345 177.584 -0.036 0.000 1.188 23 A CA 2.139 54.155 52.037 -0.036 0.000 0.631 23 A CB -0.646 18.345 19.000 -0.015 0.000 0.822 23 A HN 0.660 nan 8.150 nan 0.000 0.447 24 N N -0.593 118.096 118.700 -0.018 0.000 2.512 24 N HA -0.065 4.973 4.740 0.497 0.000 0.183 24 N C 1.215 176.709 175.510 -0.028 0.000 1.073 24 N CA 1.720 54.785 53.050 0.025 0.000 0.911 24 N CB -0.191 38.352 38.487 0.092 0.000 0.964 24 N HN 0.736 nan 8.380 nan 0.000 0.447 25 T N -5.594 108.843 114.554 -0.195 0.000 3.016 25 T HA 0.373 5.021 4.350 0.497 0.000 0.271 25 T C 1.227 175.560 174.700 -0.611 0.000 0.968 25 T CA 0.297 62.049 62.100 -0.580 0.000 0.891 25 T CB 0.834 69.299 68.868 -0.671 0.000 1.149 25 T HN 0.143 nan 8.240 nan 0.000 0.524 26 G N 1.592 110.209 108.800 -0.305 0.000 2.141 26 G HA2 0.019 4.277 3.960 0.497 0.000 0.242 26 G HA3 0.019 4.277 3.960 0.497 0.000 0.242 26 G C 0.251 175.024 174.900 -0.211 0.000 0.982 26 G CA -0.140 44.821 45.100 -0.231 0.000 0.662 26 G HN 1.159 nan 8.290 nan 0.000 0.527 27 A N -0.212 122.497 122.820 -0.185 0.000 2.340 27 A HA 0.818 5.436 4.320 0.497 0.000 0.268 27 A C 0.655 178.207 177.584 -0.054 0.000 1.100 27 A CA -0.180 51.802 52.037 -0.092 0.000 0.803 27 A CB 0.491 19.477 19.000 -0.023 0.000 1.043 27 A HN 0.493 nan 8.150 nan 0.000 0.488 28 R N 0.098 120.584 120.500 -0.025 0.000 2.404 28 R HA 0.507 5.145 4.340 0.497 0.000 0.291 28 R C -1.060 175.278 176.300 0.064 0.000 1.025 28 R CA -0.516 55.580 56.100 -0.007 0.000 0.991 28 R CB 1.115 31.415 30.300 0.001 0.000 1.053 28 R HN 0.552 nan 8.270 nan 0.000 0.479 29 L N 3.042 124.255 121.223 -0.017 0.000 2.322 29 L HA 0.353 4.992 4.340 0.497 0.000 0.281 29 L C -1.048 175.755 176.870 -0.112 0.000 1.014 29 L CA -0.187 54.671 54.840 0.030 0.000 0.815 29 L CB 1.160 43.230 42.059 0.019 0.000 1.247 29 L HN 0.581 nan 8.230 nan 0.000 0.421 30 H N 6.359 125.557 119.070 0.212 0.000 2.547 30 H HA 0.482 5.331 4.556 0.487 0.000 0.342 30 H C -1.129 174.321 175.328 0.202 0.000 1.048 30 H CA -0.606 55.611 56.048 0.281 0.000 1.204 30 H CB 1.929 31.936 29.762 0.408 0.000 1.493 30 H HN 0.483 nan 8.280 nan 0.000 0.511 31 L N 4.649 126.036 121.223 0.273 0.000 2.322 31 L HA 0.395 5.033 4.340 0.497 0.000 0.281 31 L C -0.135 176.855 176.870 0.199 0.000 1.014 31 L CA -0.856 54.093 54.840 0.182 0.000 0.815 31 L CB 1.863 43.977 42.059 0.091 0.000 1.247 31 L HN 0.409 nan 8.230 nan 0.000 0.421 32 I N 2.217 122.877 120.570 0.151 0.000 2.328 32 I HA 0.316 4.784 4.170 0.497 0.000 0.287 32 I C 0.425 176.605 176.117 0.105 0.000 1.012 32 I CA -0.386 61.007 61.300 0.155 0.000 1.195 32 I CB 1.166 39.270 38.000 0.173 0.000 1.350 32 I HN 0.700 nan 8.210 nan 0.000 0.464 33 E N 7.312 127.565 120.200 0.088 0.000 2.422 33 E HA 0.157 4.805 4.350 0.497 0.000 0.260 33 E C -2.115 174.517 176.600 0.053 0.000 1.108 33 E CA -1.229 55.194 56.400 0.038 0.000 0.943 33 E CB 0.527 30.245 29.700 0.031 0.000 0.961 33 E HN 0.392 nan 8.360 nan 0.000 0.443 34 P HA 0.115 nan 4.420 nan 0.000 0.282 34 P C -0.744 176.516 177.300 -0.068 0.000 1.249 34 P CA -0.043 63.045 63.100 -0.020 0.000 0.806 34 P CB 0.668 32.361 31.700 -0.011 0.000 0.984 35 L N 1.411 122.535 121.223 -0.165 0.000 2.399 35 L HA 0.423 5.061 4.340 0.497 0.000 0.266 35 L C 2.010 178.698 176.870 -0.303 0.000 1.114 35 L CA -0.406 54.219 54.840 -0.359 0.000 0.804 35 L CB 0.214 41.864 42.059 -0.681 0.000 1.146 35 L HN 0.465 nan 8.230 nan 0.000 0.451 36 G N 1.218 109.855 108.800 -0.271 0.000 2.920 36 G HA2 0.228 4.486 3.960 0.497 0.000 0.208 36 G HA3 0.228 4.486 3.960 0.497 0.000 0.208 36 G C -0.081 174.942 174.900 0.204 0.000 1.159 36 G CA 0.199 45.345 45.100 0.077 0.000 0.784 36 G HN 0.510 nan 8.290 nan 0.000 0.535 37 F N -2.145 117.813 119.950 0.015 0.000 2.719 37 F HA 0.614 5.437 4.527 0.494 0.000 0.309 37 F C -2.839 172.968 175.800 0.010 0.000 1.138 37 F CA -3.197 54.809 58.000 0.010 0.000 0.943 37 F CB 0.355 39.359 39.000 0.006 0.000 1.304 37 F HN -0.228 nan 8.300 nan 0.000 0.445 38 P HA 0.421 nan 4.420 nan 0.000 0.275 38 P C -1.409 175.984 177.300 0.155 0.000 1.228 38 P CA -0.143 63.009 63.100 0.086 0.000 0.786 38 P CB 2.045 33.793 31.700 0.080 0.000 0.927 39 L N 2.967 124.234 121.223 0.074 0.000 2.485 39 L HA 0.360 4.998 4.340 0.497 0.000 0.260 39 L C -0.575 176.324 176.870 0.048 0.000 0.998 39 L CA -0.127 54.771 54.840 0.097 0.000 0.883 39 L CB 0.838 42.946 42.059 0.080 0.000 1.196 39 L HN 0.242 nan 8.230 nan 0.000 0.443 57 M N 3.187 122.732 119.600 -0.091 0.000 2.446 57 M HA 0.703 5.481 4.480 0.497 0.000 0.294 57 M C -2.054 174.157 176.300 -0.148 0.000 1.158 57 M CA -0.515 54.713 55.300 -0.120 0.000 0.899 57 M CB 2.195 34.757 32.600 -0.063 0.000 1.687 57 M HN 0.587 nan 8.290 nan 0.000 0.455 58 R N 3.487 123.860 120.500 -0.211 0.000 2.515 58 R HA 0.656 5.295 4.340 0.497 0.000 0.278 58 R C -2.370 173.798 176.300 -0.220 0.000 1.107 58 R CA -0.616 55.352 56.100 -0.221 0.000 0.945 58 R CB 2.078 32.240 30.300 -0.229 0.000 1.219 58 R HN 0.600 nan 8.270 nan 0.000 0.434 59 V N 4.745 124.529 119.914 -0.216 0.000 2.481 59 V HA 0.439 4.857 4.120 0.497 0.000 0.286 59 V C -0.034 175.912 176.094 -0.247 0.000 1.042 59 V CA -0.408 61.811 62.300 -0.136 0.000 0.928 59 V CB 1.325 33.106 31.823 -0.070 0.000 0.986 59 V HN 0.726 nan 8.190 nan 0.000 0.462 60 H N 3.431 122.564 119.070 0.105 0.000 2.731 60 H HA 0.423 5.276 4.556 0.494 0.000 0.368 60 H C 0.629 176.006 175.328 0.082 0.000 1.168 60 H CA -0.737 55.380 56.048 0.116 0.000 1.181 60 H CB 2.526 32.402 29.762 0.190 0.000 1.743 60 H HN 0.516 nan 8.280 nan 0.000 0.547 61 R N 0.400 121.022 120.500 0.203 0.000 2.119 61 R HA -0.059 4.579 4.340 0.497 0.000 0.222 61 R C -0.627 175.750 176.300 0.129 0.000 1.088 61 R CA 1.454 57.627 56.100 0.122 0.000 0.984 61 R CB 0.359 30.712 30.300 0.089 0.000 0.884 61 R HN 0.806 nan 8.270 nan 0.000 0.447 62 D N -3.628 116.870 120.400 0.165 0.000 2.865 62 D HA -0.090 4.848 4.640 0.497 0.000 0.343 62 D C -0.058 176.379 176.300 0.229 0.000 1.372 62 D CA -0.769 53.344 54.000 0.187 0.000 0.862 62 D CB -0.815 40.077 40.800 0.154 0.000 1.425 62 D HN -0.030 nan 8.370 nan 0.000 0.501 63 W N 0.608 121.957 121.300 0.082 0.000 2.453 63 W HA -0.040 4.915 4.660 0.492 0.000 0.289 63 W C 0.380 176.967 176.519 0.113 0.000 1.215 63 W CA 1.697 59.105 57.345 0.106 0.000 1.297 63 W CB -0.014 29.490 29.460 0.074 0.000 1.113 63 W HN 0.354 nan 8.180 nan 0.000 0.551 64 D N 0.721 121.206 120.400 0.142 0.000 2.178 64 D HA -0.111 4.828 4.640 0.497 0.000 0.202 64 D C 2.310 178.553 176.300 -0.094 0.000 0.974 64 D CA 1.611 55.613 54.000 0.003 0.000 0.841 64 D CB -0.583 40.256 40.800 0.065 0.000 0.953 64 D HN 0.167 nan 8.370 nan 0.000 0.478 65 A N 0.612 123.419 122.820 -0.021 0.000 1.930 65 A HA -0.134 4.484 4.320 0.497 0.000 0.217 65 A C 2.026 179.556 177.584 -0.089 0.000 1.175 65 A CA 0.803 52.834 52.037 -0.010 0.000 0.627 65 A CB -0.880 18.170 19.000 0.082 0.000 0.815 65 A HN 0.302 nan 8.150 nan 0.000 0.443 66 F N 0.273 120.008 119.950 -0.357 0.000 2.206 66 F HA -0.072 4.750 4.527 0.491 0.000 0.298 66 F C 1.954 177.328 175.800 -0.711 0.000 1.090 66 F CA 1.666 59.217 58.000 -0.747 0.000 1.323 66 F CB -0.173 38.228 39.000 -0.998 0.000 1.028 66 F HN -0.007 nan 8.300 nan 0.000 0.492 67 V N 0.787 120.140 119.914 -0.935 0.000 2.515 67 V HA -0.235 4.183 4.120 0.497 0.000 0.250 67 V C 2.717 178.443 176.094 -0.613 0.000 1.058 67 V CA 1.615 63.372 62.300 -0.906 0.000 1.064 67 V CB -1.210 30.262 31.823 -0.586 0.000 0.675 67 V HN 0.534 nan 8.190 nan 0.000 0.461 68 A N -0.143 122.427 122.820 -0.415 0.000 1.872 68 A HA 0.010 4.629 4.320 0.497 0.000 0.214 68 A C 2.364 179.799 177.584 -0.248 0.000 1.187 68 A CA 1.776 53.659 52.037 -0.256 0.000 0.614 68 A CB -0.675 18.237 19.000 -0.148 0.000 0.826 68 A HN 0.529 nan 8.150 nan 0.000 0.442 69 A N -0.930 121.740 122.820 -0.249 0.000 1.970 69 A HA 0.001 4.619 4.320 0.497 0.000 0.216 69 A C 1.864 179.323 177.584 -0.209 0.000 1.170 69 A CA 1.456 53.408 52.037 -0.142 0.000 0.645 69 A CB -0.156 18.865 19.000 0.034 0.000 0.816 69 A HN 0.423 nan 8.150 nan 0.000 0.447 70 E N -1.209 118.702 120.200 -0.483 0.000 2.413 70 E HA 0.296 4.944 4.350 0.497 0.000 0.203 70 E C 0.813 177.089 176.600 -0.540 0.000 0.957 70 E CA 0.654 56.752 56.400 -0.504 0.000 0.950 70 E CB -0.168 29.000 29.700 -0.886 0.000 0.957 70 E HN 0.670 nan 8.360 nan 0.000 0.497 71 A N 3.347 125.802 122.820 -0.608 0.000 2.364 71 A HA -0.154 4.465 4.320 0.497 0.000 0.288 71 A C -1.862 175.423 177.584 -0.499 0.000 1.433 71 A CA 0.331 52.082 52.037 -0.477 0.000 0.757 71 A CB -1.724 17.113 19.000 -0.271 0.000 1.098 71 A HN 0.098 nan 8.150 nan 0.000 0.380 72 P HA 0.217 nan 4.420 nan 0.000 0.269 72 P C -0.244 176.796 177.300 -0.433 0.000 1.215 72 P CA -0.088 62.487 63.100 -0.874 0.000 0.780 72 P CB 0.518 31.286 31.700 -1.554 0.000 0.898 73 D N 2.459 122.738 120.400 -0.202 0.000 2.358 73 D HA 0.092 5.030 4.640 0.497 0.000 0.258 73 D C -1.553 174.667 176.300 -0.133 0.000 1.223 73 D CA -2.090 51.849 54.000 -0.101 0.000 0.886 73 D CB 0.506 41.316 40.800 0.016 0.000 1.120 73 D HN 0.083 nan 8.370 nan 0.000 0.482 74 P HA -0.081 nan 4.420 nan 0.000 0.219 74 P C 0.783 177.984 177.300 -0.165 0.000 1.146 74 P CA 1.082 64.075 63.100 -0.177 0.000 0.808 74 P CB 0.228 31.828 31.700 -0.167 0.000 0.779 75 A N -0.765 121.982 122.820 -0.122 0.000 2.119 75 A HA -0.077 4.542 4.320 0.497 0.000 0.217 75 A C 1.748 179.220 177.584 -0.187 0.000 1.153 75 A CA 1.195 53.161 52.037 -0.118 0.000 0.692 75 A CB -0.428 18.545 19.000 -0.045 0.000 0.799 75 A HN -0.004 nan 8.150 nan 0.000 0.458 76 R N -1.594 118.822 120.500 -0.141 0.000 2.508 76 R HA 0.354 4.993 4.340 0.497 0.000 0.300 76 R C -0.138 176.130 176.300 -0.053 0.000 0.970 76 R CA -0.047 56.039 56.100 -0.024 0.000 1.102 76 R CB -0.480 29.945 30.300 0.209 0.000 1.246 76 R HN 0.563 nan 8.270 nan 0.000 0.539 77 M N 0.973 120.437 119.600 -0.227 0.000 2.149 77 M HA 0.442 5.220 4.480 0.497 0.000 0.342 77 M C -1.439 174.802 176.300 -0.099 0.000 1.068 77 M CA -0.414 54.906 55.300 0.034 0.000 0.991 77 M CB 0.723 33.394 32.600 0.118 0.000 1.596 77 M HN -0.164 nan 8.290 nan 0.000 0.439 78 F N 3.365 123.473 119.950 0.263 0.000 2.495 78 F HA 0.755 5.581 4.527 0.499 0.000 0.327 78 F C 0.134 175.846 175.800 -0.148 0.000 1.103 78 F CA -0.761 57.305 58.000 0.110 0.000 0.949 78 F CB 1.816 40.901 39.000 0.143 0.000 1.142 78 F HN 0.593 nan 8.300 nan 0.000 0.457 79 A N 2.875 125.497 122.820 -0.330 0.000 2.337 79 A HA 0.772 5.390 4.320 0.497 0.000 0.329 79 A C -1.510 175.780 177.584 -0.490 0.000 1.146 79 A CA -0.482 51.166 52.037 -0.648 0.000 0.800 79 A CB 0.462 18.594 19.000 -1.448 0.000 1.220 79 A HN 0.627 nan 8.150 nan 0.000 0.472 80 F N 1.527 121.285 119.950 -0.320 0.000 2.313 80 F HA 0.543 5.362 4.527 0.487 0.000 0.369 80 F C 0.808 176.537 175.800 -0.119 0.000 1.109 80 F CA 0.338 58.226 58.000 -0.187 0.000 1.132 80 F CB 1.866 40.732 39.000 -0.223 0.000 1.291 80 F HN 0.548 nan 8.300 nan 0.000 0.496 81 T N 1.166 115.719 114.554 -0.002 0.000 2.923 81 T HA 0.175 4.823 4.350 0.497 0.000 0.311 81 T C 0.442 175.153 174.700 0.019 0.000 1.183 81 T CA -0.330 61.768 62.100 -0.002 0.000 1.020 81 T CB 1.891 70.724 68.868 -0.059 0.000 1.165 81 T HN 0.454 nan 8.240 nan 0.000 0.482 82 T N 1.879 116.451 114.554 0.030 0.000 3.065 82 T HA 0.251 4.899 4.350 0.497 0.000 0.252 82 T C 0.720 175.436 174.700 0.026 0.000 1.099 82 T CA 0.250 62.373 62.100 0.038 0.000 1.063 82 T CB -0.176 68.717 68.868 0.042 0.000 0.948 82 T HN 0.470 nan 8.240 nan 0.000 0.506 83 R N -0.081 120.428 120.500 0.015 0.000 2.265 83 R HA 0.477 5.116 4.340 0.497 0.000 0.319 83 R C 0.908 177.215 176.300 0.012 0.000 1.006 83 R CA 0.575 56.682 56.100 0.013 0.000 0.880 83 R CB 0.426 30.731 30.300 0.008 0.000 1.077 83 R HN 0.219 nan 8.270 nan 0.000 0.454 84 G N 2.683 111.494 108.800 0.018 0.000 2.160 84 G HA2 -0.306 3.952 3.960 0.497 0.000 0.251 84 G HA3 -0.306 3.952 3.960 0.497 0.000 0.251 84 G C -0.285 174.630 174.900 0.025 0.000 1.008 84 G CA 0.586 45.699 45.100 0.021 0.000 0.724 84 G HN 0.743 nan 8.290 nan 0.000 0.514 85 S N -1.048 114.667 115.700 0.025 0.000 2.621 85 S HA 0.898 5.666 4.470 0.497 0.000 0.302 85 S C 0.590 175.215 174.600 0.042 0.000 1.093 85 S CA 0.035 58.252 58.200 0.029 0.000 1.017 85 S CB 2.498 65.707 63.200 0.014 0.000 1.077 85 S HN 1.479 nan 8.310 nan 0.000 0.517 86 G N 0.180 109.011 108.800 0.052 0.000 2.613 86 G HA2 0.517 4.775 3.960 0.497 0.000 0.303 86 G HA3 0.517 4.775 3.960 0.497 0.000 0.303 86 G C -0.732 174.222 174.900 0.089 0.000 1.312 86 G CA -1.293 43.845 45.100 0.063 0.000 1.036 86 G HN 0.743 nan 8.290 nan 0.000 0.513 87 R N -0.225 120.336 120.500 0.103 0.000 2.347 87 R HA 0.108 4.746 4.340 0.497 0.000 0.304 87 R C 0.878 177.283 176.300 0.174 0.000 1.072 87 R CA -0.359 55.838 56.100 0.162 0.000 0.980 87 R CB 0.625 31.018 30.300 0.156 0.000 0.986 87 R HN 0.537 nan 8.270 nan 0.000 0.448 88 F N 3.166 123.162 119.950 0.076 0.000 2.120 88 F HA -0.247 4.556 4.527 0.460 0.000 0.300 88 F C 1.437 177.281 175.800 0.073 0.000 1.095 88 F CA 1.885 59.908 58.000 0.040 0.000 1.249 88 F CB 0.006 39.007 39.000 0.002 0.000 0.995 88 F HN 0.640 nan 8.300 nan 0.000 0.480 89 H N -0.813 118.308 119.070 0.085 0.000 2.559 89 H HA -0.038 4.820 4.556 0.502 0.000 0.273 89 H C 1.146 176.413 175.328 -0.102 0.000 1.000 89 H CA 1.079 57.106 56.048 -0.034 0.000 1.195 89 H CB -0.310 29.509 29.762 0.096 0.000 1.368 89 H HN 0.258 nan 8.280 nan 0.000 0.592 90 D N -0.118 120.277 120.400 -0.009 0.000 2.340 90 D HA 0.025 4.963 4.640 0.497 0.000 0.220 90 D C 0.446 176.641 176.300 -0.175 0.000 1.039 90 D CA 0.363 54.331 54.000 -0.054 0.000 0.866 90 D CB 0.450 41.245 40.800 -0.008 0.000 0.913 90 D HN 0.205 nan 8.370 nan 0.000 0.523 91 R N 0.387 120.673 120.500 -0.357 0.000 2.668 91 R HA 0.719 5.357 4.340 0.497 0.000 0.279 91 R C -0.275 175.425 176.300 -1.000 0.000 0.976 91 R CA -0.799 54.934 56.100 -0.612 0.000 0.978 91 R CB 1.606 31.497 30.300 -0.682 0.000 1.133 91 R HN -0.146 nan 8.270 nan 0.000 0.484 92 A N 2.539 124.889 122.820 -0.785 0.000 2.309 92 A HA 0.680 5.299 4.320 0.497 0.000 0.298 92 A C -0.820 176.268 177.584 -0.827 0.000 1.165 92 A CA -0.321 51.343 52.037 -0.621 0.000 0.821 92 A CB 0.224 19.069 19.000 -0.259 0.000 1.102 92 A HN 0.556 nan 8.150 nan 0.000 0.500 93 F N 0.292 120.222 119.950 -0.033 0.000 2.579 93 F HA 0.574 5.413 4.527 0.520 0.000 0.324 93 F C 0.490 176.408 175.800 0.196 0.000 1.058 93 F CA -0.408 57.636 58.000 0.074 0.000 0.944 93 F CB 2.245 41.285 39.000 0.065 0.000 1.245 93 F HN 0.603 nan 8.300 nan 0.000 0.477 94 E N 1.288 121.787 120.200 0.497 0.000 2.343 94 E HA 0.400 5.049 4.350 0.497 0.000 0.270 94 E C -2.724 174.137 176.600 0.435 0.000 0.895 94 E CA -2.429 54.194 56.400 0.373 0.000 0.767 94 E CB 2.144 31.984 29.700 0.232 0.000 1.248 94 E HN 0.161 nan 8.360 nan 0.000 0.440 95 P HA 0.051 nan 4.420 nan 0.000 0.269 95 P C 0.433 177.671 177.300 -0.103 0.000 1.209 95 P CA 0.614 63.606 63.100 -0.180 0.000 0.776 95 P CB 0.432 31.996 31.700 -0.227 0.000 0.876 96 G N 0.931 109.580 108.800 -0.251 0.000 2.143 96 G HA2 -0.206 4.052 3.960 0.497 0.000 0.248 96 G HA3 -0.206 4.052 3.960 0.497 0.000 0.248 96 G C -0.067 174.709 174.900 -0.206 0.000 0.991 96 G CA -0.237 44.719 45.100 -0.240 0.000 0.689 96 G HN 0.486 nan 8.290 nan 0.000 0.522 97 D N -0.547 119.860 120.400 0.012 0.000 2.368 97 D HA 0.412 5.350 4.640 0.497 0.000 0.240 97 D C 0.427 176.494 176.300 -0.388 0.000 1.169 97 D CA 0.303 54.289 54.000 -0.023 0.000 0.906 97 D CB 0.353 41.175 40.800 0.038 0.000 1.187 97 D HN 0.326 nan 8.370 nan 0.000 0.435 98 W N 1.000 122.187 121.300 -0.189 0.000 2.478 98 W HA 0.455 5.442 4.660 0.544 0.000 0.318 98 W C -0.669 175.739 176.519 -0.186 0.000 1.062 98 W CA -0.708 56.581 57.345 -0.093 0.000 1.210 98 W CB 0.672 30.173 29.460 0.068 0.000 1.325 98 W HN 0.074 nan 8.180 nan 0.000 0.496 99 F N 2.788 123.009 119.950 0.452 0.000 2.496 99 F HA 0.487 5.271 4.527 0.429 0.000 0.341 99 F C -0.377 175.435 175.800 0.021 0.000 1.134 99 F CA -1.448 56.709 58.000 0.261 0.000 0.968 99 F CB 1.085 40.239 39.000 0.257 0.000 1.205 99 F HN -0.133 nan 8.300 nan 0.000 0.436 100 V N 4.736 124.675 119.914 0.041 0.000 2.347 100 V HA 0.465 4.883 4.120 0.497 0.000 0.280 100 V C -0.637 175.283 176.094 -0.290 0.000 1.021 100 V CA -0.797 61.507 62.300 0.008 0.000 0.847 100 V CB 0.891 32.796 31.823 0.137 0.000 0.990 100 V HN 0.422 nan 8.190 nan 0.000 0.444 101 F N 2.224 122.279 119.950 0.175 0.000 2.495 101 F HA 0.779 5.589 4.527 0.471 0.000 0.327 101 F C 0.903 176.735 175.800 0.052 0.000 1.103 101 F CA -0.632 57.415 58.000 0.078 0.000 0.949 101 F CB 1.719 40.701 39.000 -0.030 0.000 1.142 101 F HN 0.583 nan 8.300 nan 0.000 0.457 102 G N 0.521 109.435 108.800 0.191 0.000 2.547 102 G HA2 0.546 4.805 3.960 0.497 0.000 0.291 102 G HA3 0.546 4.805 3.960 0.497 0.000 0.291 102 G C -0.541 174.429 174.900 0.116 0.000 1.211 102 G CA -0.697 44.474 45.100 0.118 0.000 0.950 102 G HN 0.927 nan 8.290 nan 0.000 0.504 103 A N -0.606 122.266 122.820 0.086 0.000 2.520 103 A HA 0.194 4.812 4.320 0.497 0.000 0.235 103 A C 1.287 178.903 177.584 0.054 0.000 1.065 103 A CA 0.561 52.643 52.037 0.075 0.000 0.764 103 A CB 0.096 19.137 19.000 0.070 0.000 1.002 103 A HN 0.866 nan 8.150 nan 0.000 0.502 104 E N 0.972 121.195 120.200 0.040 0.000 2.209 104 E HA -0.156 4.492 4.350 0.497 0.000 0.196 104 E C 1.379 177.990 176.600 0.019 0.000 0.993 104 E CA 1.815 58.226 56.400 0.018 0.000 0.819 104 E CB 0.081 29.780 29.700 -0.003 0.000 0.745 104 E HN 0.833 nan 8.360 nan 0.000 0.477 105 T N -0.268 114.301 114.554 0.025 0.000 2.818 105 T HA 0.025 4.673 4.350 0.497 0.000 0.246 105 T C 1.722 176.436 174.700 0.023 0.000 1.036 105 T CA 0.307 62.420 62.100 0.021 0.000 1.160 105 T CB 0.078 68.959 68.868 0.022 0.000 0.869 105 T HN 0.001 nan 8.240 nan 0.000 0.419 106 R N 0.883 121.399 120.500 0.027 0.000 2.073 106 R HA 0.225 4.864 4.340 0.497 0.000 0.229 106 R C 1.677 177.991 176.300 0.023 0.000 1.120 106 R CA 0.979 57.093 56.100 0.023 0.000 0.967 106 R CB -1.255 29.059 30.300 0.022 0.000 0.862 106 R HN 0.572 nan 8.270 nan 0.000 0.436 107 G N 0.417 109.236 108.800 0.033 0.000 2.642 107 G HA2 -0.288 3.970 3.960 0.497 0.000 0.231 107 G HA3 -0.288 3.970 3.960 0.497 0.000 0.231 107 G C -0.503 174.409 174.900 0.020 0.000 1.338 107 G CA -0.331 44.791 45.100 0.037 0.000 0.883 107 G HN 0.206 nan 8.290 nan 0.000 0.570 108 L N 1.142 122.365 121.223 -0.000 0.000 2.360 108 L HA 0.526 5.164 4.340 0.497 0.000 0.276 108 L C 1.538 178.384 176.870 -0.041 0.000 1.121 108 L CA -0.123 54.694 54.840 -0.038 0.000 0.845 108 L CB 0.876 42.877 42.059 -0.097 0.000 1.143 108 L HN 1.161 nan 8.230 nan 0.000 0.452 109 A N 6.099 128.894 122.820 -0.042 0.000 2.587 109 A HA 0.068 4.687 4.320 0.497 0.000 0.235 109 A C -1.545 176.008 177.584 -0.051 0.000 1.044 109 A CA -0.649 51.364 52.037 -0.040 0.000 0.754 109 A CB -0.206 18.769 19.000 -0.041 0.000 0.968 109 A HN 0.638 nan 8.150 nan 0.000 0.509 110 P HA -0.123 nan 4.420 nan 0.000 0.218 110 P C 1.638 178.919 177.300 -0.032 0.000 1.149 110 P CA 1.951 65.035 63.100 -0.027 0.000 0.817 110 P CB 0.114 31.805 31.700 -0.015 0.000 0.785 111 A N -0.767 122.029 122.820 -0.040 0.000 1.978 111 A HA -0.176 4.442 4.320 0.497 0.000 0.220 111 A C 2.200 179.737 177.584 -0.078 0.000 1.170 111 A CA 1.355 53.364 52.037 -0.047 0.000 0.636 111 A CB -1.561 17.413 19.000 -0.043 0.000 0.810 111 A HN 0.171 nan 8.150 nan 0.000 0.448 112 L N -0.764 120.391 121.223 -0.113 0.000 2.102 112 L HA -0.067 4.572 4.340 0.497 0.000 0.202 112 L C 2.439 179.297 176.870 -0.020 0.000 1.076 112 L CA 0.825 55.544 54.840 -0.201 0.000 0.761 112 L CB -0.184 41.689 42.059 -0.309 0.000 0.921 112 L HN 0.225 nan 8.230 nan 0.000 0.444 113 V N 0.194 120.099 119.914 -0.016 0.000 2.370 113 V HA -0.356 4.062 4.120 0.497 0.000 0.252 113 V C 1.865 178.030 176.094 0.118 0.000 1.068 113 V CA 2.059 64.385 62.300 0.044 0.000 1.061 113 V CB -0.662 31.144 31.823 -0.027 0.000 0.656 113 V HN 0.490 nan 8.190 nan 0.000 0.455 114 D N -0.318 120.104 120.400 0.036 0.000 2.351 114 D HA -0.098 4.841 4.640 0.497 0.000 0.216 114 D C 2.176 178.477 176.300 0.002 0.000 0.968 114 D CA 0.804 54.814 54.000 0.017 0.000 0.899 114 D CB -0.189 40.605 40.800 -0.011 0.000 0.907 114 D HN 0.468 nan 8.370 nan 0.000 0.514 115 R N -0.846 119.648 120.500 -0.010 0.000 2.317 115 R HA 0.149 4.788 4.340 0.497 0.000 0.208 115 R C -0.093 176.022 176.300 -0.308 0.000 0.914 115 R CA -0.083 55.923 56.100 -0.156 0.000 1.060 115 R CB 0.348 30.490 30.300 -0.263 0.000 1.015 115 R HN 0.048 nan 8.270 nan 0.000 0.498 116 F N 0.751 120.660 119.950 -0.067 0.000 2.444 116 F HA 0.428 5.252 4.527 0.495 0.000 0.342 116 F C 0.506 176.281 175.800 -0.042 0.000 1.121 116 F CA -1.158 56.810 58.000 -0.053 0.000 0.997 116 F CB 1.289 40.253 39.000 -0.060 0.000 1.130 116 F HN -0.079 nan 8.300 nan 0.000 0.454 117 A N 5.280 128.150 122.820 0.083 0.000 2.407 117 A HA 0.332 4.950 4.320 0.497 0.000 0.248 117 A C -1.679 175.955 177.584 0.084 0.000 1.082 117 A CA -1.163 50.904 52.037 0.050 0.000 0.785 117 A CB 0.106 19.110 19.000 0.007 0.000 1.020 117 A HN 0.628 nan 8.150 nan 0.000 0.489 118 P HA -0.238 nan 4.420 nan 0.000 0.219 118 P C 0.661 178.006 177.300 0.075 0.000 1.158 118 P CA 2.103 65.238 63.100 0.058 0.000 0.895 118 P CB 0.104 31.828 31.700 0.040 0.000 0.792 119 E N -1.144 119.101 120.200 0.075 0.000 2.418 119 E HA -0.106 4.542 4.350 0.497 0.000 0.197 119 E C 1.260 177.965 176.600 0.175 0.000 1.026 119 E CA 0.714 57.176 56.400 0.103 0.000 0.862 119 E CB -0.571 29.175 29.700 0.077 0.000 0.799 119 E HN 0.401 nan 8.360 nan 0.000 0.518 120 Q N 0.282 120.167 119.800 0.142 0.000 2.172 120 Q HA 0.241 4.879 4.340 0.497 0.000 0.217 120 Q C -0.218 175.898 176.000 0.194 0.000 0.832 120 Q CA -0.015 55.879 55.803 0.151 0.000 1.010 120 Q CB 0.796 29.555 28.738 0.035 0.000 1.133 120 Q HN 0.106 nan 8.270 nan 0.000 0.489 121 R N 0.893 121.475 120.500 0.137 0.000 2.338 121 R HA 0.521 5.159 4.340 0.497 0.000 0.317 121 R C -0.393 175.908 176.300 0.002 0.000 0.968 121 R CA -0.371 55.739 56.100 0.017 0.000 0.849 121 R CB 1.663 31.973 30.300 0.017 0.000 1.128 121 R HN -0.043 nan 8.270 nan 0.000 0.448 122 V N 0.187 120.011 119.914 -0.151 0.000 3.007 122 V HA 0.772 5.190 4.120 0.497 0.000 0.311 122 V C -0.850 175.138 176.094 -0.177 0.000 1.120 122 V CA -1.159 61.036 62.300 -0.175 0.000 0.980 122 V CB 2.178 33.817 31.823 -0.307 0.000 1.033 122 V HN 0.907 nan 8.190 nan 0.000 0.429 123 R N 2.717 123.247 120.500 0.051 0.000 2.707 123 R HA 0.678 5.317 4.340 0.497 0.000 0.272 123 R C -1.889 174.579 176.300 0.280 0.000 1.011 123 R CA -0.971 55.245 56.100 0.193 0.000 0.893 123 R CB 2.095 32.474 30.300 0.131 0.000 1.233 123 R HN 0.783 nan 8.270 nan 0.000 0.464 124 L N 2.656 124.044 121.223 0.275 0.000 2.367 124 L HA 0.348 4.986 4.340 0.497 0.000 0.275 124 L C -1.863 175.125 176.870 0.197 0.000 1.129 124 L CA -2.061 52.921 54.840 0.237 0.000 0.839 124 L CB 0.936 43.074 42.059 0.132 0.000 1.133 124 L HN 0.468 nan 8.230 nan 0.000 0.453 125 P HA 0.106 nan 4.420 nan 0.000 0.265 125 P C -0.553 176.806 177.300 0.098 0.000 1.187 125 P CA 0.345 63.531 63.100 0.143 0.000 0.766 125 P CB 0.558 32.336 31.700 0.129 0.000 0.820 126 M N 0.942 120.584 119.600 0.070 0.000 2.644 126 M HA 0.300 5.078 4.480 0.497 0.000 0.273 126 M C -0.236 176.086 176.300 0.036 0.000 1.253 126 M CA -0.755 54.574 55.300 0.048 0.000 0.852 126 M CB 1.962 34.590 32.600 0.046 0.000 1.708 126 M HN 0.185 nan 8.290 nan 0.000 0.471 127 R N 2.135 122.650 120.500 0.025 0.000 2.489 127 R HA 0.283 4.921 4.340 0.497 0.000 0.287 127 R C -2.209 174.104 176.300 0.022 0.000 1.053 127 R CA -1.176 54.936 56.100 0.020 0.000 1.036 127 R CB -0.314 29.994 30.300 0.013 0.000 0.966 127 R HN 0.310 nan 8.270 nan 0.000 0.432 128 P HA 0.092 nan 4.420 nan 0.000 0.271 128 P C 0.285 177.595 177.300 0.017 0.000 1.216 128 P CA 0.178 63.291 63.100 0.022 0.000 0.771 128 P CB 1.270 32.982 31.700 0.020 0.000 0.864 129 G N 2.937 111.747 108.800 0.017 0.000 4.444 129 G HA2 -0.069 4.189 3.960 0.497 0.000 0.158 129 G HA3 -0.069 4.189 3.960 0.497 0.000 0.158 129 G C -0.315 174.593 174.900 0.013 0.000 1.789 129 G CA -0.181 44.926 45.100 0.013 0.000 0.886 129 G HN 0.638 nan 8.290 nan 0.000 0.284 130 N N -0.301 118.408 118.700 0.014 0.000 2.509 130 N HA 0.586 5.624 4.740 0.497 0.000 0.280 130 N C -0.080 175.435 175.510 0.010 0.000 1.306 130 N CA -0.954 52.102 53.050 0.010 0.000 0.782 130 N CB 1.560 40.053 38.487 0.011 0.000 1.493 130 N HN 0.116 nan 8.380 nan 0.000 0.498 131 R N 0.267 120.771 120.500 0.005 0.000 2.726 131 R HA 0.141 4.779 4.340 0.497 0.000 0.272 131 R C 0.045 176.347 176.300 0.004 0.000 1.097 131 R CA -0.305 55.797 56.100 0.004 0.000 1.198 131 R CB -0.006 30.293 30.300 -0.001 0.000 1.114 131 R HN 0.653 nan 8.270 nan 0.000 0.550 132 S N 0.590 116.292 115.700 0.003 0.000 2.548 132 S HA 0.146 4.914 4.470 0.497 0.000 0.277 132 S C 0.597 175.190 174.600 -0.012 0.000 1.315 132 S CA -0.750 57.451 58.200 0.001 0.000 1.050 132 S CB 0.408 63.610 63.200 0.004 0.000 0.918 132 S HN 0.413 nan 8.310 nan 0.000 0.497 133 L N 3.993 125.206 121.223 -0.017 0.000 2.525 133 L HA 0.037 4.675 4.340 0.497 0.000 0.278 133 L C 1.474 178.312 176.870 -0.053 0.000 1.218 133 L CA -0.088 54.730 54.840 -0.037 0.000 0.878 133 L CB 0.110 42.140 42.059 -0.047 0.000 1.127 133 L HN 0.870 nan 8.230 nan 0.000 0.492 134 N N 2.840 121.505 118.700 -0.059 0.000 2.225 134 N HA -0.156 4.883 4.740 0.497 0.000 0.257 134 N C 0.844 176.289 175.510 -0.108 0.000 1.252 134 N CA -0.273 52.734 53.050 -0.073 0.000 0.833 134 N CB 0.720 39.164 38.487 -0.071 0.000 1.068 134 N HN 0.558 nan 8.380 nan 0.000 0.468 135 L N 4.115 125.269 121.223 -0.115 0.000 2.046 135 L HA -0.140 4.498 4.340 0.497 0.000 0.208 135 L C 2.607 179.324 176.870 -0.256 0.000 1.077 135 L CA 1.905 56.642 54.840 -0.172 0.000 0.747 135 L CB -1.360 40.623 42.059 -0.127 0.000 0.896 135 L HN 0.782 nan 8.230 nan 0.000 0.432 136 S N -0.606 114.979 115.700 -0.191 0.000 2.382 136 S HA -0.172 4.596 4.470 0.497 0.000 0.228 136 S C 1.834 176.316 174.600 -0.196 0.000 1.027 136 S CA 1.487 59.573 58.200 -0.190 0.000 0.991 136 S CB -0.383 62.741 63.200 -0.127 0.000 0.823 136 S HN 0.629 nan 8.310 nan 0.000 0.469 137 N N 0.721 119.321 118.700 -0.167 0.000 2.216 137 N HA 0.008 5.046 4.740 0.497 0.000 0.183 137 N C 1.763 177.161 175.510 -0.187 0.000 1.017 137 N CA 1.601 54.567 53.050 -0.141 0.000 0.861 137 N CB -1.053 37.371 38.487 -0.104 0.000 0.986 137 N HN 0.389 nan 8.380 nan 0.000 0.428 138 T N 0.555 114.959 114.554 -0.249 0.000 2.737 138 T HA -0.022 4.626 4.350 0.497 0.000 0.265 138 T C 2.090 176.488 174.700 -0.503 0.000 1.038 138 T CA 0.808 62.712 62.100 -0.327 0.000 1.144 138 T CB -0.219 68.461 68.868 -0.313 0.000 0.866 138 T HN -0.047 nan 8.240 nan 0.000 0.434 139 V N 1.746 121.279 119.914 -0.636 0.000 2.358 139 V HA -0.137 4.281 4.120 0.497 0.000 0.246 139 V C 2.893 178.761 176.094 -0.377 0.000 1.047 139 V CA 1.625 63.466 62.300 -0.766 0.000 1.035 139 V CB -1.223 30.116 31.823 -0.808 0.000 0.658 139 V HN 0.509 nan 8.190 nan 0.000 0.452 140 A N -0.104 122.588 122.820 -0.213 0.000 1.908 140 A HA -0.179 4.439 4.320 0.497 0.000 0.218 140 A C 2.379 180.012 177.584 0.083 0.000 1.181 140 A CA 2.203 54.244 52.037 0.007 0.000 0.627 140 A CB -0.715 18.298 19.000 0.022 0.000 0.818 140 A HN 0.353 nan 8.150 nan 0.000 0.445 141 V N -0.648 119.230 119.914 -0.061 0.000 2.427 141 V HA -0.191 4.227 4.120 0.497 0.000 0.248 141 V C 2.524 178.575 176.094 -0.073 0.000 1.051 141 V CA 1.782 64.076 62.300 -0.011 0.000 1.048 141 V CB -0.549 31.242 31.823 -0.052 0.000 0.666 141 V HN 0.375 nan 8.190 nan 0.000 0.456 142 V N -0.445 119.257 119.914 -0.353 0.000 2.323 142 V HA -0.180 4.238 4.120 0.497 0.000 0.244 142 V C 2.402 178.204 176.094 -0.487 0.000 1.041 142 V CA 1.816 63.682 62.300 -0.722 0.000 1.025 142 V CB -0.154 31.061 31.823 -1.014 0.000 0.656 142 V HN 0.393 nan 8.190 nan 0.000 0.451 143 V N -0.935 118.768 119.914 -0.350 0.000 2.358 143 V HA -0.224 4.194 4.120 0.497 0.000 0.246 143 V C 2.161 178.183 176.094 -0.121 0.000 1.047 143 V CA 2.047 64.159 62.300 -0.312 0.000 1.035 143 V CB -0.693 31.007 31.823 -0.206 0.000 0.658 143 V HN 0.453 nan 8.190 nan 0.000 0.452 144 F N 0.593 120.590 119.950 0.078 0.000 2.186 144 F HA -0.120 4.803 4.527 0.659 0.000 0.299 144 F C 2.454 178.444 175.800 0.316 0.000 1.090 144 F CA 1.792 59.989 58.000 0.328 0.000 1.307 144 F CB -0.185 38.983 39.000 0.279 0.000 1.019 144 F HN 0.208 nan 8.300 nan 0.000 0.489 145 E N 0.605 121.015 120.200 0.350 0.000 2.107 145 E HA -0.122 4.526 4.350 0.497 0.000 0.191 145 E C 2.077 178.784 176.600 0.177 0.000 0.982 145 E CA 1.359 57.948 56.400 0.314 0.000 0.809 145 E CB -0.393 29.557 29.700 0.416 0.000 0.756 145 E HN 0.209 nan 8.360 nan 0.000 0.459 146 A N 0.005 122.835 122.820 0.016 0.000 1.930 146 A HA -0.118 4.500 4.320 0.497 0.000 0.217 146 A C 2.056 179.660 177.584 0.034 0.000 1.175 146 A CA 1.286 53.242 52.037 -0.136 0.000 0.627 146 A CB -1.194 17.349 19.000 -0.762 0.000 0.815 146 A HN 0.573 nan 8.150 nan 0.000 0.443 147 W N 1.019 122.242 121.300 -0.127 0.000 2.388 147 W HA -0.095 5.068 4.660 0.838 0.000 0.294 147 W C 2.386 178.701 176.519 -0.339 0.000 1.212 147 W CA 1.238 58.628 57.345 0.075 0.000 1.271 147 W CB -0.520 29.042 29.460 0.170 0.000 1.126 147 W HN 0.400 nan 8.180 nan 0.000 0.535 148 R N 0.238 120.538 120.500 -0.334 0.000 2.083 148 R HA -0.226 4.412 4.340 0.497 0.000 0.237 148 R C 2.212 178.262 176.300 -0.417 0.000 1.137 148 R CA 2.215 57.806 56.100 -0.849 0.000 0.951 148 R CB -0.588 29.614 30.300 -0.164 0.000 0.851 148 R HN 0.260 nan 8.270 nan 0.000 0.434 149 Q N -0.860 118.877 119.800 -0.105 0.000 2.226 149 Q HA -0.083 4.555 4.340 0.497 0.000 0.204 149 Q C 1.501 177.520 176.000 0.031 0.000 0.975 149 Q CA 1.340 57.140 55.803 -0.005 0.000 0.866 149 Q CB 0.116 28.900 28.738 0.076 0.000 0.915 149 Q HN 0.402 nan 8.270 nan 0.000 0.440 150 A N -0.192 122.684 122.820 0.093 0.000 2.379 150 A HA 0.390 5.008 4.320 0.497 0.000 0.236 150 A C 1.301 178.921 177.584 0.060 0.000 1.272 150 A CA 0.512 52.662 52.037 0.188 0.000 0.886 150 A CB -0.119 19.161 19.000 0.466 0.000 0.962 150 A HN 0.396 nan 8.150 nan 0.000 0.504 151 G N -1.430 107.279 108.800 -0.150 0.000 2.153 151 G HA2 -0.261 3.997 3.960 0.497 0.000 0.252 151 G HA3 -0.261 3.997 3.960 0.497 0.000 0.252 151 G C 0.325 175.105 174.900 -0.201 0.000 0.994 151 G CA -0.027 44.961 45.100 -0.187 0.000 0.698 151 G HN 0.948 nan 8.290 nan 0.000 0.521 152 F N -0.793 118.983 119.950 -0.289 0.000 3.090 152 F HA -0.175 4.626 4.527 0.458 0.000 0.282 152 F C 0.931 176.552 175.800 -0.299 0.000 0.923 152 F CA 0.513 57.978 58.000 -0.892 0.000 0.977 152 F CB -1.942 36.557 39.000 -0.835 0.000 0.954 152 F HN 0.406 nan 8.300 nan 0.000 0.695 153 E N 0.837 121.162 120.200 0.208 0.000 2.480 153 E HA 0.337 4.985 4.350 0.497 0.000 0.258 153 E C 1.462 178.313 176.600 0.419 0.000 0.984 153 E CA 0.999 57.561 56.400 0.270 0.000 0.930 153 E CB 0.390 30.221 29.700 0.219 0.000 0.936 153 E HN 0.598 nan 8.360 nan 0.000 0.466 154 G N 2.186 111.145 108.800 0.266 0.000 2.176 154 G HA2 -0.218 4.040 3.960 0.497 0.000 0.253 154 G HA3 -0.218 4.040 3.960 0.497 0.000 0.253 154 G C 0.556 175.642 174.900 0.310 0.000 0.979 154 G CA 0.034 45.287 45.100 0.254 0.000 0.641 154 G HN 0.828 nan 8.290 nan 0.000 0.530 155 G N -1.349 107.638 108.800 0.312 0.000 2.735 155 G HA2 1.118 5.377 3.960 0.497 0.000 0.301 155 G HA3 1.118 5.377 3.960 0.497 0.000 0.301 155 G C -0.188 174.725 174.900 0.022 0.000 1.279 155 G CA 0.792 46.027 45.100 0.225 0.000 1.019 155 G HN 2.010 nan 8.290 nan 0.000 0.497 156 A N 0.000 122.796 122.820 -0.040 0.000 2.254 156 A HA 0.000 4.618 4.320 0.497 0.000 0.244 156 A CA 0.000 52.001 52.037 -0.061 0.000 0.836 156 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486