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 2r1x_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVQSGGSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IGYTTEYSPS VKGRFTISRD NSQSILYLQM NLRAEDSATY YcARDHDGYY DATA SEQUENCE WGQGTLVTVS AAKTTPPSVY PLAPGXXXXX XSMVTLGcLV KGYFPEPVTV DATA SEQUENCE TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSSTWPSET VTcNVAHPAS DATA SEQUENCE STKVDKKIVP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.547 176.600 -0.088 0.000 1.382 1 E CA 0.000 56.376 56.400 -0.040 0.000 0.976 1 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 2 V N 4.354 124.143 119.914 -0.209 0.000 2.555 2 V HA 0.337 4.453 4.120 -0.007 0.000 0.286 2 V C 0.002 175.965 176.094 -0.219 0.000 1.044 2 V CA 0.067 62.184 62.300 -0.306 0.000 1.026 2 V CB 1.136 32.389 31.823 -0.950 0.000 0.981 2 V HN 0.421 nan 8.190 nan 0.000 0.480 3 K N 5.895 126.245 120.400 -0.084 0.000 2.443 3 K HA 0.652 4.969 4.320 -0.007 0.000 0.252 3 K C -1.331 175.279 176.600 0.017 0.000 0.933 3 K CA -0.455 55.811 56.287 -0.034 0.000 0.792 3 K CB 2.586 35.064 32.500 -0.037 0.000 1.185 3 K HN 0.482 nan 8.250 nan 0.000 0.425 4 L N 2.176 123.423 121.223 0.040 0.000 2.409 4 L HA 0.583 4.920 4.340 -0.007 0.000 0.272 4 L C -0.751 176.149 176.870 0.050 0.000 0.980 4 L CA -1.241 53.630 54.840 0.052 0.000 0.826 4 L CB 2.180 44.285 42.059 0.075 0.000 1.268 4 L HN 0.143 nan 8.230 nan 0.000 0.407 5 V N 2.004 121.932 119.914 0.023 0.000 2.488 5 V HA 0.281 4.397 4.120 -0.007 0.000 0.293 5 V C -0.462 175.658 176.094 0.043 0.000 1.027 5 V CA -0.722 61.599 62.300 0.036 0.000 0.862 5 V CB 1.842 33.671 31.823 0.011 0.000 1.008 5 V HN 0.676 nan 8.190 nan 0.000 0.428 6 E N 2.128 122.380 120.200 0.087 0.000 2.343 6 E HA 0.724 5.070 4.350 -0.007 0.000 0.269 6 E C -0.215 176.438 176.600 0.089 0.000 1.047 6 E CA -0.013 56.468 56.400 0.135 0.000 0.874 6 E CB 1.196 31.026 29.700 0.218 0.000 1.033 6 E HN 0.697 nan 8.360 nan 0.000 0.409 7 S N -0.059 115.695 115.700 0.090 0.000 2.607 7 S HA 0.729 5.195 4.470 -0.007 0.000 0.273 7 S C 0.438 175.052 174.600 0.024 0.000 1.148 7 S CA -0.448 57.776 58.200 0.040 0.000 0.833 7 S CB 1.914 65.127 63.200 0.022 0.000 1.130 7 S HN 0.782 nan 8.310 nan 0.000 0.470 8 G N 0.076 108.867 108.800 -0.015 0.000 2.201 8 G HA2 -0.078 3.879 3.960 -0.007 0.000 0.212 8 G HA3 -0.078 3.879 3.960 -0.007 0.000 0.212 8 G C 0.439 175.287 174.900 -0.088 0.000 0.994 8 G CA -0.170 44.901 45.100 -0.048 0.000 0.644 8 G HN 1.156 nan 8.290 nan 0.000 0.508 9 G N -0.181 108.572 108.800 -0.078 0.000 2.636 9 G HA2 0.717 4.673 3.960 -0.007 0.000 0.246 9 G HA3 0.717 4.673 3.960 -0.007 0.000 0.246 9 G C 0.673 175.521 174.900 -0.088 0.000 1.216 9 G CA 1.141 46.185 45.100 -0.094 0.000 0.854 9 G HN 1.776 nan 8.290 nan 0.000 0.572 10 G N -1.044 107.703 108.800 -0.088 0.000 2.350 10 G HA2 0.437 4.393 3.960 -0.007 0.000 0.276 10 G HA3 0.437 4.393 3.960 -0.007 0.000 0.276 10 G C -1.625 173.234 174.900 -0.069 0.000 1.313 10 G CA -0.458 44.590 45.100 -0.087 0.000 0.903 10 G HN 1.201 nan 8.290 nan 0.000 0.490 11 L N 0.446 121.639 121.223 -0.051 0.000 2.326 11 L HA 0.858 5.194 4.340 -0.007 0.000 0.278 11 L C -0.001 176.874 176.870 0.008 0.000 1.092 11 L CA -0.635 54.203 54.840 -0.002 0.000 0.810 11 L CB 1.259 43.344 42.059 0.043 0.000 1.153 11 L HN 1.169 nan 8.230 nan 0.000 0.439 12 V N 5.146 125.076 119.914 0.026 0.000 3.012 12 V HA 0.457 4.573 4.120 -0.007 0.000 0.307 12 V C -0.729 175.387 176.094 0.038 0.000 1.166 12 V CA -0.601 61.706 62.300 0.011 0.000 0.974 12 V CB 2.390 34.194 31.823 -0.031 0.000 1.040 12 V HN 0.924 nan 8.190 nan 0.000 0.428 13 Q N 2.126 121.944 119.800 0.030 0.000 2.354 13 Q HA 0.410 4.746 4.340 -0.007 0.000 0.244 13 Q C 0.204 176.222 176.000 0.031 0.000 0.969 13 Q CA -0.087 55.738 55.803 0.038 0.000 0.885 13 Q CB 1.208 29.963 28.738 0.027 0.000 1.241 13 Q HN 0.816 nan 8.270 nan 0.000 0.461 14 S N 0.137 115.860 115.700 0.037 0.000 2.563 14 S HA 0.210 4.676 4.470 -0.007 0.000 0.294 14 S C 1.084 175.698 174.600 0.023 0.000 1.279 14 S CA 1.096 59.316 58.200 0.034 0.000 1.069 14 S CB -0.350 62.870 63.200 0.034 0.000 0.828 14 S HN 0.887 nan 8.310 nan 0.000 0.497 15 G N 3.125 111.939 108.800 0.023 0.000 2.217 15 G HA2 -0.180 3.776 3.960 -0.007 0.000 0.246 15 G HA3 -0.180 3.776 3.960 -0.007 0.000 0.246 15 G C 0.561 175.464 174.900 0.005 0.000 0.990 15 G CA 0.204 45.313 45.100 0.014 0.000 0.627 15 G HN 1.233 nan 8.290 nan 0.000 0.522 16 G N -0.373 108.427 108.800 0.000 0.000 2.563 16 G HA2 0.599 4.556 3.960 -0.007 0.000 0.283 16 G HA3 0.599 4.556 3.960 -0.007 0.000 0.283 16 G C 0.036 174.916 174.900 -0.033 0.000 1.309 16 G CA 0.741 45.831 45.100 -0.016 0.000 1.022 16 G HN 0.909 nan 8.290 nan 0.000 0.501 17 S N -1.500 114.165 115.700 -0.057 0.000 2.600 17 S HA 0.727 5.193 4.470 -0.007 0.000 0.300 17 S C -1.208 173.316 174.600 -0.127 0.000 1.087 17 S CA -0.390 57.753 58.200 -0.094 0.000 0.965 17 S CB 1.815 64.962 63.200 -0.087 0.000 1.089 17 S HN 0.579 nan 8.310 nan 0.000 0.496 18 L N 1.673 122.780 121.223 -0.194 0.000 2.545 18 L HA 0.577 4.913 4.340 -0.007 0.000 0.258 18 L C -1.103 175.598 176.870 -0.281 0.000 0.942 18 L CA -0.298 54.412 54.840 -0.216 0.000 0.855 18 L CB 1.970 43.884 42.059 -0.241 0.000 1.374 18 L HN 0.721 nan 8.230 nan 0.000 0.411 19 R N 3.740 124.107 120.500 -0.222 0.000 2.437 19 R HA 0.757 5.093 4.340 -0.007 0.000 0.310 19 R C -1.647 174.547 176.300 -0.177 0.000 0.955 19 R CA -0.683 55.285 56.100 -0.218 0.000 0.851 19 R CB 1.138 31.352 30.300 -0.144 0.000 1.161 19 R HN 0.536 nan 8.270 nan 0.000 0.446 20 L N 2.505 123.576 121.223 -0.254 0.000 2.360 20 L HA 0.498 4.834 4.340 -0.007 0.000 0.271 20 L C 0.093 177.004 176.870 0.068 0.000 1.057 20 L CA -0.119 54.617 54.840 -0.174 0.000 0.803 20 L CB 1.646 43.445 42.059 -0.433 0.000 1.207 20 L HN 0.834 nan 8.230 nan 0.000 0.445 21 S N 0.176 115.974 115.700 0.163 0.000 2.600 21 S HA 0.697 5.164 4.470 -0.007 0.000 0.300 21 S C -0.708 174.010 174.600 0.196 0.000 1.087 21 S CA -0.795 57.482 58.200 0.129 0.000 0.965 21 S CB 1.818 65.051 63.200 0.055 0.000 1.089 21 S HN 0.741 nan 8.310 nan 0.000 0.496 22 c N 2.468 121.088 118.600 0.033 0.000 2.660 22 c HA 0.783 5.349 4.570 -0.007 0.000 0.336 22 c C 0.265 174.276 174.090 -0.131 0.000 1.058 22 c CA -0.115 56.205 56.329 -0.016 0.000 1.368 22 c CB -0.713 41.709 42.510 -0.147 0.000 1.884 22 c HN 1.210 nan 8.230 nan 0.000 0.454 23 A N 4.755 127.507 122.820 -0.113 0.000 2.363 23 A HA 0.754 5.071 4.320 -0.007 0.000 0.270 23 A C 0.512 178.011 177.584 -0.143 0.000 1.121 23 A CA 0.451 52.391 52.037 -0.162 0.000 0.800 23 A CB 0.442 19.369 19.000 -0.121 0.000 1.052 23 A HN 1.448 nan 8.150 nan 0.000 0.493 24 T N -0.607 113.809 114.554 -0.231 0.000 2.906 24 T HA 0.835 5.181 4.350 -0.007 0.000 0.295 24 T C -0.403 174.114 174.700 -0.305 0.000 1.075 24 T CA 0.072 62.056 62.100 -0.194 0.000 1.005 24 T CB 1.558 70.350 68.868 -0.127 0.000 1.136 24 T HN 1.937 nan 8.240 nan 0.000 0.498 25 S N -0.465 115.074 115.700 -0.269 0.000 2.587 25 S HA 0.715 5.181 4.470 -0.007 0.000 0.269 25 S C 0.602 175.075 174.600 -0.211 0.000 1.154 25 S CA -0.106 57.923 58.200 -0.285 0.000 0.824 25 S CB 0.944 64.041 63.200 -0.172 0.000 1.118 25 S HN 2.523 nan 8.310 nan 0.000 0.462 26 G N 0.126 108.820 108.800 -0.176 0.000 2.176 26 G HA2 -0.010 3.946 3.960 -0.007 0.000 0.232 26 G HA3 -0.010 3.946 3.960 -0.007 0.000 0.232 26 G C -0.236 174.718 174.900 0.089 0.000 0.986 26 G CA 0.439 45.514 45.100 -0.040 0.000 0.643 26 G HN 2.038 nan 8.290 nan 0.000 0.522 27 F N -1.955 117.970 119.950 -0.042 0.000 2.686 27 F HA 0.732 5.255 4.527 -0.007 0.000 0.311 27 F C -0.138 175.732 175.800 0.116 0.000 1.128 27 F CA -0.943 57.067 58.000 0.017 0.000 0.946 27 F CB 0.611 39.554 39.000 -0.094 0.000 1.336 27 F HN -0.024 nan 8.300 nan 0.000 0.457 28 T N 3.399 118.178 114.554 0.375 0.000 2.978 28 T HA 0.076 4.422 4.350 -0.007 0.000 0.278 28 T C 0.755 175.728 174.700 0.454 0.000 0.945 28 T CA 0.041 62.313 62.100 0.287 0.000 1.070 28 T CB -0.518 68.501 68.868 0.251 0.000 0.948 28 T HN 0.593 nan 8.240 nan 0.000 0.617 29 F N 3.829 123.787 119.950 0.014 0.000 2.087 29 F HA -0.256 4.267 4.527 -0.007 0.000 0.299 29 F C 2.634 178.621 175.800 0.312 0.000 1.100 29 F CA 2.325 60.385 58.000 0.101 0.000 1.226 29 F CB -0.648 38.272 39.000 -0.134 0.000 0.983 29 F HN 0.573 nan 8.300 nan 0.000 0.479 30 T N -3.116 111.591 114.554 0.255 0.000 3.051 30 T HA -0.120 4.226 4.350 -0.007 0.000 0.269 30 T C 1.473 176.239 174.700 0.109 0.000 1.127 30 T CA 1.227 63.441 62.100 0.190 0.000 1.107 30 T CB -0.555 68.484 68.868 0.285 0.000 0.898 30 T HN 0.204 nan 8.240 nan 0.000 0.517 31 D N 0.107 120.582 120.400 0.125 0.000 2.312 31 D HA 0.110 4.746 4.640 -0.007 0.000 0.211 31 D C -0.437 175.712 176.300 -0.251 0.000 0.964 31 D CA 0.666 54.622 54.000 -0.073 0.000 0.877 31 D CB -0.026 40.699 40.800 -0.124 0.000 0.924 31 D HN 0.526 nan 8.370 nan 0.000 0.515 32 Y N -0.610 119.710 120.300 0.034 0.000 2.409 32 Y HA 0.254 4.800 4.550 -0.006 0.000 0.343 32 Y C -0.056 175.867 175.900 0.039 0.000 0.973 32 Y CA -1.258 56.862 58.100 0.034 0.000 1.064 32 Y CB 0.918 39.396 38.460 0.029 0.000 1.207 32 Y HN -0.216 nan 8.280 nan 0.000 0.452 33 Y N 2.979 123.263 120.300 -0.025 0.000 2.457 33 Y HA 0.200 4.746 4.550 -0.007 0.000 0.341 33 Y C 0.155 176.036 175.900 -0.031 0.000 1.240 33 Y CA -0.512 57.529 58.100 -0.099 0.000 1.437 33 Y CB 0.372 38.692 38.460 -0.233 0.000 1.328 33 Y HN 0.316 nan 8.280 nan 0.000 0.588 34 M N 1.701 121.374 119.600 0.122 0.000 2.327 34 M HA 0.321 4.797 4.480 -0.007 0.000 0.298 34 M C -0.613 175.760 176.300 0.121 0.000 1.065 34 M CA -0.671 54.663 55.300 0.057 0.000 0.916 34 M CB 2.073 34.675 32.600 0.003 0.000 1.630 34 M HN 0.483 nan 8.290 nan 0.000 0.442 35 S N 1.257 116.987 115.700 0.049 0.000 2.638 35 S HA 0.714 5.180 4.470 -0.007 0.000 0.298 35 S C -1.465 173.049 174.600 -0.144 0.000 1.111 35 S CA -0.515 57.769 58.200 0.141 0.000 1.027 35 S CB 1.318 64.733 63.200 0.360 0.000 1.064 35 S HN 0.580 nan 8.310 nan 0.000 0.525 36 W N 0.972 122.281 121.300 0.014 0.000 2.606 36 W HA 0.690 5.346 4.660 -0.007 0.000 0.332 36 W C -0.967 175.548 176.519 -0.007 0.000 1.052 36 W CA -0.491 56.881 57.345 0.045 0.000 1.223 36 W CB 1.302 30.823 29.460 0.102 0.000 1.383 36 W HN 0.277 nan 8.180 nan 0.000 0.524 37 V N 3.339 123.494 119.914 0.400 0.000 2.841 37 V HA 0.602 4.718 4.120 -0.007 0.000 0.310 37 V C -0.319 175.987 176.094 0.353 0.000 1.090 37 V CA -1.333 61.178 62.300 0.352 0.000 0.930 37 V CB 1.914 34.005 31.823 0.446 0.000 1.014 37 V HN 0.624 nan 8.190 nan 0.000 0.425 38 R N 2.739 123.326 120.500 0.144 0.000 2.919 38 R HA 0.863 5.199 4.340 -0.007 0.000 0.260 38 R C -1.083 175.234 176.300 0.029 0.000 1.067 38 R CA -0.964 55.053 56.100 -0.138 0.000 1.003 38 R CB 2.308 32.172 30.300 -0.728 0.000 1.192 38 R HN 0.630 nan 8.270 nan 0.000 0.488 39 Q N 1.293 121.078 119.800 -0.026 0.000 2.374 39 Q HA 0.377 4.713 4.340 -0.007 0.000 0.250 39 Q C -2.685 173.326 176.000 0.017 0.000 0.918 39 Q CA -2.054 53.789 55.803 0.066 0.000 0.778 39 Q CB 2.643 31.499 28.738 0.198 0.000 1.328 39 Q HN 0.454 nan 8.270 nan 0.000 0.445 40 P HA 0.144 nan 4.420 nan 0.000 0.272 40 P C -2.576 174.756 177.300 0.052 0.000 1.223 40 P CA -1.030 62.093 63.100 0.039 0.000 0.784 40 P CB 0.098 31.828 31.700 0.049 0.000 0.923 41 P HA -0.002 nan 4.420 nan 0.000 0.260 41 P C 0.961 178.298 177.300 0.061 0.000 1.185 41 P CA 1.556 64.692 63.100 0.060 0.000 0.763 41 P CB -0.231 31.510 31.700 0.069 0.000 0.776 42 G N 1.487 110.320 108.800 0.056 0.000 2.155 42 G HA2 -0.228 3.728 3.960 -0.007 0.000 0.257 42 G HA3 -0.228 3.728 3.960 -0.007 0.000 0.257 42 G C 0.265 175.192 174.900 0.046 0.000 0.983 42 G CA 0.152 45.283 45.100 0.050 0.000 0.676 42 G HN 0.478 nan 8.290 nan 0.000 0.528 43 K N -0.379 120.050 120.400 0.049 0.000 2.331 43 K HA 0.880 5.197 4.320 -0.007 0.000 0.238 43 K C 0.613 177.242 176.600 0.048 0.000 1.058 43 K CA -0.095 56.220 56.287 0.046 0.000 0.871 43 K CB 1.059 33.588 32.500 0.048 0.000 1.292 43 K HN 0.616 nan 8.250 nan 0.000 0.470 44 A N 0.637 123.486 122.820 0.048 0.000 2.313 44 A HA 0.439 4.755 4.320 -0.007 0.000 0.261 44 A C 0.054 177.684 177.584 0.076 0.000 1.090 44 A CA -0.441 51.627 52.037 0.052 0.000 0.807 44 A CB -0.119 18.911 19.000 0.050 0.000 1.055 44 A HN 0.536 nan 8.150 nan 0.000 0.492 45 L N 0.657 121.933 121.223 0.088 0.000 2.456 45 L HA 0.229 4.565 4.340 -0.007 0.000 0.272 45 L C 0.693 177.660 176.870 0.162 0.000 1.189 45 L CA 0.386 55.314 54.840 0.146 0.000 0.846 45 L CB 0.363 42.516 42.059 0.158 0.000 1.111 45 L HN 0.827 nan 8.230 nan 0.000 0.475 46 E N 2.682 122.993 120.200 0.186 0.000 2.216 46 E HA 0.124 4.470 4.350 -0.007 0.000 0.260 46 E C -1.470 175.286 176.600 0.260 0.000 0.880 46 E CA -0.803 55.712 56.400 0.191 0.000 0.765 46 E CB 1.109 30.880 29.700 0.118 0.000 1.174 46 E HN 0.471 nan 8.360 nan 0.000 0.417 47 W N 6.446 127.822 121.300 0.127 0.000 2.253 47 W HA 0.177 4.833 4.660 -0.007 0.000 0.322 47 W C -0.349 176.253 176.519 0.138 0.000 1.342 47 W CA -0.019 57.409 57.345 0.138 0.000 1.218 47 W CB 0.595 30.112 29.460 0.096 0.000 1.205 47 W HN 0.675 nan 8.180 nan 0.000 0.551 48 L N 5.144 126.014 121.223 -0.588 0.000 2.388 48 L HA 0.517 4.853 4.340 -0.007 0.000 0.209 48 L C 1.214 177.520 176.870 -0.939 0.000 1.061 48 L CA 0.522 55.082 54.840 -0.468 0.000 0.834 48 L CB -0.454 41.607 42.059 0.003 0.000 1.029 48 L HN 0.632 nan 8.230 nan 0.000 0.473 49 G N -0.231 107.608 108.800 -1.601 0.000 2.338 49 G HA2 0.391 4.347 3.960 -0.007 0.000 0.295 49 G HA3 0.391 4.347 3.960 -0.007 0.000 0.295 49 G C -1.963 172.687 174.900 -0.417 0.000 1.461 49 G CA -0.508 43.887 45.100 -1.174 0.000 0.817 49 G HN -0.099 nan 8.290 nan 0.000 0.556 50 F N -0.796 119.134 119.950 -0.032 0.000 2.629 50 F HA 0.914 5.437 4.527 -0.007 0.000 0.316 50 F C -0.961 174.845 175.800 0.010 0.000 1.081 50 F CA -2.600 55.492 58.000 0.153 0.000 0.954 50 F CB 1.327 40.575 39.000 0.414 0.000 1.337 50 F HN 0.650 nan 8.300 nan 0.000 0.474 51 I N 0.533 121.330 120.570 0.378 0.000 2.846 51 I HA 0.573 4.739 4.170 -0.007 0.000 0.307 51 I C 1.305 177.339 176.117 -0.138 0.000 1.053 51 I CA -0.746 60.655 61.300 0.168 0.000 1.050 51 I CB 2.130 40.227 38.000 0.162 0.000 1.239 51 I HN 1.046 nan 8.210 nan 0.000 0.439 52 G N 4.597 113.221 108.800 -0.292 0.000 3.156 52 G HA2 -0.330 3.626 3.960 -0.007 0.000 0.352 52 G HA3 -0.330 3.626 3.960 -0.007 0.000 0.352 52 G C 0.378 175.236 174.900 -0.070 0.000 0.772 52 G CA 1.326 46.303 45.100 -0.206 0.000 0.650 52 G HN 0.822 nan 8.290 nan 0.000 0.646 53 Y N -1.633 118.620 120.300 -0.078 0.000 3.825 53 Y HA -0.275 4.271 4.550 -0.006 0.000 0.221 53 Y C 1.734 177.613 175.900 -0.035 0.000 1.195 53 Y CA 0.758 58.814 58.100 -0.073 0.000 1.699 53 Y CB -2.860 35.592 38.460 -0.013 0.000 1.531 53 Y HN 0.696 nan 8.280 nan 0.000 0.640 54 T N -1.895 112.695 114.554 0.062 0.000 2.860 54 T HA 0.557 4.903 4.350 -0.007 0.000 0.299 54 T C 0.649 175.414 174.700 0.108 0.000 1.045 54 T CA -0.144 62.007 62.100 0.086 0.000 1.071 54 T CB 2.144 71.052 68.868 0.067 0.000 0.985 54 T HN 0.440 nan 8.240 nan 0.000 0.537 55 T N -0.425 114.202 114.554 0.122 0.000 2.918 55 T HA 0.722 5.068 4.350 -0.007 0.000 0.286 55 T C -0.975 173.686 174.700 -0.066 0.000 1.026 55 T CA -1.003 61.123 62.100 0.044 0.000 1.031 55 T CB 1.754 70.628 68.868 0.010 0.000 1.046 55 T HN 0.685 nan 8.240 nan 0.000 0.479 56 E N 0.650 120.635 120.200 -0.358 0.000 2.383 56 E HA 0.469 4.815 4.350 -0.007 0.000 0.275 56 E C -1.652 174.470 176.600 -0.796 0.000 0.918 56 E CA -0.603 55.543 56.400 -0.424 0.000 0.764 56 E CB 2.383 31.862 29.700 -0.368 0.000 1.252 56 E HN 0.776 nan 8.360 nan 0.000 0.449 57 Y N -0.416 119.850 120.300 -0.057 0.000 2.524 57 Y HA 0.228 4.774 4.550 -0.007 0.000 0.347 57 Y C 0.516 176.392 175.900 -0.040 0.000 1.005 57 Y CA -0.960 57.060 58.100 -0.134 0.000 1.025 57 Y CB 1.860 40.271 38.460 -0.081 0.000 1.275 57 Y HN 0.418 nan 8.280 nan 0.000 0.460 58 S N 1.481 117.207 115.700 0.043 0.000 2.568 58 S HA 0.099 4.565 4.470 -0.007 0.000 0.282 58 S C -2.110 172.539 174.600 0.081 0.000 1.338 58 S CA -0.849 57.442 58.200 0.153 0.000 1.045 58 S CB 1.046 64.317 63.200 0.118 0.000 0.873 58 S HN 0.489 nan 8.310 nan 0.000 0.516 59 P HA -0.149 nan 4.420 nan 0.000 0.218 59 P C 1.700 178.984 177.300 -0.027 0.000 1.146 59 P CA 1.642 64.757 63.100 0.026 0.000 0.813 59 P CB -0.241 31.479 31.700 0.033 0.000 0.778 60 S N -1.348 114.331 115.700 -0.035 0.000 2.442 60 S HA -0.088 4.378 4.470 -0.007 0.000 0.236 60 S C 1.576 176.048 174.600 -0.212 0.000 1.007 60 S CA 1.405 59.551 58.200 -0.089 0.000 0.965 60 S CB -1.257 61.907 63.200 -0.060 0.000 0.773 60 S HN 0.204 nan 8.310 nan 0.000 0.504 61 V N -3.346 116.410 119.914 -0.263 0.000 3.411 61 V HA 0.444 4.560 4.120 -0.007 0.000 0.287 61 V C 0.315 176.184 176.094 -0.375 0.000 1.543 61 V CA -0.593 61.395 62.300 -0.521 0.000 1.028 61 V CB -0.629 30.645 31.823 -0.914 0.000 0.840 61 V HN 0.267 nan 8.190 nan 0.000 0.435 62 K N 1.664 121.945 120.400 -0.198 0.000 2.511 62 K HA 0.351 4.668 4.320 -0.007 0.000 0.280 62 K C 1.333 177.805 176.600 -0.215 0.000 1.008 62 K CA 1.454 57.624 56.287 -0.196 0.000 1.050 62 K CB 0.119 32.606 32.500 -0.022 0.000 0.889 62 K HN 0.967 nan 8.250 nan 0.000 0.484 63 G N 3.456 112.091 108.800 -0.274 0.000 2.195 63 G HA2 -0.291 3.665 3.960 -0.007 0.000 0.246 63 G HA3 -0.291 3.665 3.960 -0.007 0.000 0.246 63 G C 0.866 175.680 174.900 -0.143 0.000 0.984 63 G CA 0.518 45.514 45.100 -0.173 0.000 0.633 63 G HN 0.712 nan 8.290 nan 0.000 0.525 64 R N -1.591 118.809 120.500 -0.166 0.000 2.350 64 R HA 0.469 4.805 4.340 -0.007 0.000 0.199 64 R C 0.002 176.420 176.300 0.195 0.000 0.876 64 R CA 0.038 56.116 56.100 -0.036 0.000 1.062 64 R CB 0.356 30.593 30.300 -0.104 0.000 1.263 64 R HN 0.157 nan 8.270 nan 0.000 0.641 65 F N 0.355 120.160 119.950 -0.242 0.000 2.458 65 F HA 0.483 5.006 4.527 -0.007 0.000 0.330 65 F C -0.125 175.481 175.800 -0.323 0.000 1.082 65 F CA -1.000 56.867 58.000 -0.222 0.000 0.995 65 F CB 2.096 41.012 39.000 -0.140 0.000 1.170 65 F HN -0.265 nan 8.300 nan 0.000 0.478 66 T N 3.995 118.571 114.554 0.036 0.000 2.879 66 T HA 0.610 4.956 4.350 -0.007 0.000 0.290 66 T C -0.289 174.542 174.700 0.219 0.000 0.993 66 T CA -0.398 61.763 62.100 0.101 0.000 0.975 66 T CB 1.345 70.234 68.868 0.035 0.000 0.981 66 T HN 0.244 nan 8.240 nan 0.000 0.439 67 I N 3.171 123.993 120.570 0.421 0.000 2.392 67 I HA 0.600 4.766 4.170 -0.007 0.000 0.295 67 I C 0.524 176.823 176.117 0.303 0.000 0.985 67 I CA -0.337 61.176 61.300 0.355 0.000 1.221 67 I CB 1.570 39.807 38.000 0.396 0.000 1.366 67 I HN 0.730 nan 8.210 nan 0.000 0.467 68 S N 6.137 122.030 115.700 0.321 0.000 2.685 68 S HA 0.827 5.293 4.470 -0.007 0.000 0.282 68 S C -0.928 173.886 174.600 0.356 0.000 1.159 68 S CA -1.038 57.327 58.200 0.276 0.000 0.833 68 S CB 2.544 65.863 63.200 0.198 0.000 1.151 68 S HN 0.770 nan 8.310 nan 0.000 0.485 69 R N 0.124 120.789 120.500 0.276 0.000 2.626 69 R HA 0.576 4.912 4.340 -0.007 0.000 0.274 69 R C -2.237 174.195 176.300 0.222 0.000 1.031 69 R CA -0.646 55.635 56.100 0.302 0.000 0.898 69 R CB 1.449 31.915 30.300 0.277 0.000 1.222 69 R HN 0.588 nan 8.270 nan 0.000 0.455 70 D N 1.791 122.328 120.400 0.228 0.000 2.412 70 D HA 0.199 4.835 4.640 -0.007 0.000 0.224 70 D C -0.404 175.924 176.300 0.047 0.000 1.093 70 D CA -0.480 53.590 54.000 0.117 0.000 0.850 70 D CB 0.971 41.860 40.800 0.148 0.000 1.046 70 D HN 0.692 nan 8.370 nan 0.000 0.507 71 N N 1.067 119.806 118.700 0.066 0.000 2.467 71 N HA -0.039 4.697 4.740 -0.007 0.000 0.184 71 N C 1.309 176.854 175.510 0.059 0.000 1.106 71 N CA 0.101 53.232 53.050 0.136 0.000 0.892 71 N CB 0.467 38.983 38.487 0.048 0.000 0.969 71 N HN 0.167 nan 8.380 nan 0.000 0.454 72 S N 0.599 116.301 115.700 0.002 0.000 2.377 72 S HA -0.010 4.456 4.470 -0.007 0.000 0.223 72 S C 1.532 176.090 174.600 -0.070 0.000 1.030 72 S CA 0.835 59.025 58.200 -0.017 0.000 0.970 72 S CB 0.106 63.300 63.200 -0.009 0.000 0.830 72 S HN 0.376 nan 8.310 nan 0.000 0.473 73 Q N 0.291 120.019 119.800 -0.120 0.000 2.247 73 Q HA 0.308 4.644 4.340 -0.007 0.000 0.211 73 Q C -0.358 175.430 176.000 -0.355 0.000 0.861 73 Q CA -0.045 55.651 55.803 -0.178 0.000 0.949 73 Q CB 0.626 29.292 28.738 -0.120 0.000 1.115 73 Q HN 0.313 nan 8.270 nan 0.000 0.507 74 S N 0.750 116.108 115.700 -0.570 0.000 3.783 74 S HA -0.147 4.319 4.470 -0.007 0.000 0.360 74 S C -0.160 173.706 174.600 -1.222 0.000 1.006 74 S CA 0.421 57.820 58.200 -1.335 0.000 1.115 74 S CB -1.729 60.915 63.200 -0.927 0.000 0.893 74 S HN 0.370 nan 8.310 nan 0.000 0.475 75 I N 0.924 121.010 120.570 -0.807 0.000 2.441 75 I HA 0.631 4.797 4.170 -0.007 0.000 0.295 75 I C -0.080 175.810 176.117 -0.379 0.000 0.994 75 I CA -0.922 60.054 61.300 -0.541 0.000 1.144 75 I CB 1.602 39.332 38.000 -0.450 0.000 1.314 75 I HN 0.219 nan 8.210 nan 0.000 0.445 76 L N 6.996 128.064 121.223 -0.258 0.000 2.325 76 L HA 0.576 4.912 4.340 -0.007 0.000 0.278 76 L C -1.562 175.280 176.870 -0.046 0.000 1.023 76 L CA -0.081 54.778 54.840 0.031 0.000 0.811 76 L CB 1.112 43.257 42.059 0.143 0.000 1.249 76 L HN 0.318 nan 8.230 nan 0.000 0.431 77 Y N 4.406 124.971 120.300 0.442 0.000 2.499 77 Y HA 0.690 5.236 4.550 -0.007 0.000 0.347 77 Y C -0.907 175.125 175.900 0.219 0.000 0.987 77 Y CA -0.780 57.508 58.100 0.313 0.000 1.044 77 Y CB 2.066 40.600 38.460 0.125 0.000 1.245 77 Y HN 0.541 nan 8.280 nan 0.000 0.461 78 L N 3.007 124.168 121.223 -0.103 0.000 2.406 78 L HA 0.517 4.853 4.340 -0.007 0.000 0.270 78 L C -1.115 175.493 176.870 -0.436 0.000 0.982 78 L CA -0.627 53.883 54.840 -0.549 0.000 0.843 78 L CB 1.535 42.660 42.059 -1.556 0.000 1.225 78 L HN 0.658 nan 8.230 nan 0.000 0.412 79 Q N 4.967 124.599 119.800 -0.279 0.000 2.296 79 Q HA 0.603 4.939 4.340 -0.007 0.000 0.257 79 Q C -1.375 174.376 176.000 -0.415 0.000 0.942 79 Q CA 0.218 55.851 55.803 -0.282 0.000 0.939 79 Q CB 1.141 29.791 28.738 -0.147 0.000 1.198 79 Q HN 0.706 nan 8.270 nan 0.000 0.429 80 M N 3.972 123.245 119.600 -0.545 0.000 2.227 80 M HA 0.453 4.929 4.480 -0.007 0.000 0.335 80 M C -0.822 175.325 176.300 -0.255 0.000 1.053 80 M CA -0.590 54.277 55.300 -0.721 0.000 0.973 80 M CB 1.620 33.557 32.600 -1.105 0.000 1.623 80 M HN 0.519 nan 8.290 nan 0.000 0.434 81 N N 4.844 123.538 118.700 -0.011 0.000 2.851 81 N HA 0.538 5.274 4.740 -0.007 0.000 0.248 81 N C -1.707 173.853 175.510 0.082 0.000 1.221 81 N CA -0.280 52.781 53.050 0.018 0.000 0.847 81 N CB 1.295 39.788 38.487 0.010 0.000 1.150 81 N HN 0.373 nan 8.380 nan 0.000 0.507 82 L N 1.173 122.434 121.223 0.064 0.000 2.472 82 L HA 0.527 4.863 4.340 -0.007 0.000 0.260 82 L C -0.386 176.529 176.870 0.074 0.000 0.963 82 L CA -0.469 54.424 54.840 0.088 0.000 0.829 82 L CB 2.079 44.161 42.059 0.039 0.000 1.348 82 L HN 0.170 nan 8.230 nan 0.000 0.408 83 R N 0.579 121.135 120.500 0.093 0.000 2.888 83 R HA 0.730 5.066 4.340 -0.007 0.000 0.264 83 R C 0.617 176.971 176.300 0.089 0.000 1.045 83 R CA -0.285 55.859 56.100 0.074 0.000 0.962 83 R CB 1.361 31.696 30.300 0.058 0.000 1.210 83 R HN 0.677 nan 8.270 nan 0.000 0.479 84 A N 0.851 123.718 122.820 0.078 0.000 1.948 84 A HA -0.223 4.093 4.320 -0.007 0.000 0.220 84 A C 1.615 179.257 177.584 0.098 0.000 1.177 84 A CA 2.104 54.194 52.037 0.089 0.000 0.636 84 A CB -0.469 18.576 19.000 0.075 0.000 0.815 84 A HN 0.776 nan 8.150 nan 0.000 0.449 85 E N 0.127 120.379 120.200 0.086 0.000 2.333 85 E HA -0.216 4.130 4.350 -0.007 0.000 0.198 85 E C 0.321 176.992 176.600 0.119 0.000 1.007 85 E CA 1.358 57.809 56.400 0.085 0.000 0.845 85 E CB -0.345 29.391 29.700 0.060 0.000 0.766 85 E HN 0.601 nan 8.360 nan 0.000 0.507 86 D N 0.628 121.126 120.400 0.162 0.000 2.349 86 D HA 0.015 4.651 4.640 -0.007 0.000 0.215 86 D C 0.039 176.511 176.300 0.286 0.000 1.016 86 D CA 0.185 54.345 54.000 0.267 0.000 0.870 86 D CB 0.199 41.185 40.800 0.309 0.000 0.917 86 D HN -0.035 nan 8.370 nan 0.000 0.524 87 S N 0.752 116.567 115.700 0.193 0.000 2.509 87 S HA 0.421 4.888 4.470 -0.007 0.000 0.287 87 S C 0.283 174.979 174.600 0.159 0.000 1.248 87 S CA -0.234 58.072 58.200 0.177 0.000 1.089 87 S CB 0.809 64.092 63.200 0.138 0.000 0.900 87 S HN 0.347 nan 8.310 nan 0.000 0.496 88 A N 3.342 126.276 122.820 0.191 0.000 2.549 88 A HA 0.603 4.919 4.320 -0.007 0.000 0.291 88 A C -0.483 177.148 177.584 0.077 0.000 1.034 88 A CA -0.971 51.102 52.037 0.061 0.000 0.655 88 A CB 0.531 19.446 19.000 -0.141 0.000 1.299 88 A HN 0.485 nan 8.150 nan 0.000 0.427 89 T N 1.562 116.088 114.554 -0.046 0.000 2.832 89 T HA 0.525 4.871 4.350 -0.007 0.000 0.296 89 T C -1.127 173.428 174.700 -0.242 0.000 0.968 89 T CA 0.818 62.851 62.100 -0.111 0.000 1.107 89 T CB -0.211 68.525 68.868 -0.219 0.000 0.916 89 T HN 0.323 nan 8.240 nan 0.000 0.517 90 Y N 2.284 122.501 120.300 -0.139 0.000 2.331 90 Y HA 0.457 5.003 4.550 -0.007 0.000 0.338 90 Y C -0.415 175.528 175.900 0.070 0.000 0.992 90 Y CA -1.045 57.091 58.100 0.060 0.000 1.121 90 Y CB 0.882 39.398 38.460 0.093 0.000 1.184 90 Y HN 0.572 nan 8.280 nan 0.000 0.469 91 Y N 1.915 122.505 120.300 0.483 0.000 2.377 91 Y HA 0.500 5.046 4.550 -0.007 0.000 0.339 91 Y C 0.232 176.238 175.900 0.177 0.000 1.011 91 Y CA -1.438 56.888 58.100 0.377 0.000 1.093 91 Y CB 1.160 39.902 38.460 0.469 0.000 1.201 91 Y HN 0.689 nan 8.280 nan 0.000 0.455 92 c N 0.899 119.466 118.600 -0.054 0.000 2.405 92 c HA 0.985 5.551 4.570 -0.007 0.000 0.365 92 c C 0.121 174.018 174.090 -0.323 0.000 1.233 92 c CA -0.795 55.174 56.329 -0.599 0.000 2.230 92 c CB -0.016 41.908 42.510 -0.977 0.000 2.443 92 c HN 0.985 nan 8.230 nan 0.000 0.556 93 A N 2.854 125.395 122.820 -0.466 0.000 2.422 93 A HA 0.745 5.061 4.320 -0.007 0.000 0.302 93 A C -0.354 177.002 177.584 -0.380 0.000 1.041 93 A CA -0.643 51.035 52.037 -0.599 0.000 0.708 93 A CB 0.877 19.149 19.000 -1.212 0.000 1.257 93 A HN 1.004 nan 8.150 nan 0.000 0.414 94 R N 1.406 121.712 120.500 -0.324 0.000 2.442 94 R HA 0.250 4.586 4.340 -0.007 0.000 0.291 94 R C -0.722 175.452 176.300 -0.210 0.000 1.069 94 R CA 0.107 56.032 56.100 -0.292 0.000 1.022 94 R CB 0.468 30.456 30.300 -0.521 0.000 0.976 94 R HN 0.884 nan 8.270 nan 0.000 0.443 95 D N 0.534 120.904 120.400 -0.050 0.000 2.602 95 D HA 0.080 4.716 4.640 -0.007 0.000 0.228 95 D C -0.681 175.670 176.300 0.085 0.000 1.202 95 D CA -0.477 53.532 54.000 0.015 0.000 1.084 95 D CB 0.535 41.395 40.800 0.101 0.000 1.204 95 D HN 0.563 nan 8.370 nan 0.000 0.629 96 H N 0.255 119.177 119.070 -0.247 0.000 2.972 96 H HA -0.003 4.549 4.556 -0.007 0.000 0.343 96 H C -0.081 175.020 175.328 -0.378 0.000 1.054 96 H CA 0.586 56.341 56.048 -0.488 0.000 1.412 96 H CB 0.812 29.868 29.762 -1.177 0.000 1.385 96 H HN 0.332 nan 8.280 nan 0.000 0.600 97 D N 2.196 122.154 120.400 -0.736 0.000 2.479 97 D HA 0.127 4.763 4.640 -0.007 0.000 0.218 97 D C 1.309 177.188 176.300 -0.702 0.000 1.177 97 D CA 0.381 53.934 54.000 -0.745 0.000 0.830 97 D CB 0.425 40.740 40.800 -0.809 0.000 1.014 97 D HN 0.870 nan 8.370 nan 0.000 0.503 98 G N 0.039 108.090 108.800 -1.249 0.000 2.213 98 G HA2 -0.383 3.573 3.960 -0.007 0.000 0.236 98 G HA3 -0.383 3.573 3.960 -0.007 0.000 0.236 98 G C 0.479 175.140 174.900 -0.398 0.000 0.991 98 G CA 0.404 45.089 45.100 -0.691 0.000 0.629 98 G HN 0.458 nan 8.290 nan 0.000 0.517 99 Y N -0.878 119.064 120.300 -0.596 0.000 2.723 99 Y HA 0.480 5.026 4.550 -0.006 0.000 0.272 99 Y C 0.545 176.393 175.900 -0.086 0.000 1.142 99 Y CA 0.652 58.623 58.100 -0.215 0.000 1.217 99 Y CB 1.132 39.493 38.460 -0.165 0.000 1.391 99 Y HN 0.556 nan 8.280 nan 0.000 0.479 100 Y N -1.964 118.285 120.300 -0.085 0.000 2.559 100 Y HA -0.075 4.471 4.550 -0.007 0.000 0.227 100 Y C -1.654 174.223 175.900 -0.039 0.000 1.746 100 Y CA -0.793 57.313 58.100 0.011 0.000 1.422 100 Y CB -1.446 36.947 38.460 -0.111 0.000 2.032 100 Y HN 0.169 nan 8.280 nan 0.000 0.284 101 W N 1.214 122.571 121.300 0.094 0.000 2.936 101 W HA 0.692 5.349 4.660 -0.006 0.000 0.338 101 W C 0.472 177.051 176.519 0.101 0.000 1.121 101 W CA -0.612 56.761 57.345 0.047 0.000 1.209 101 W CB 1.675 31.102 29.460 -0.056 0.000 1.420 101 W HN 0.792 nan 8.180 nan 0.000 0.516 102 G N 1.166 110.182 108.800 0.359 0.000 2.621 102 G HA2 0.233 4.189 3.960 -0.007 0.000 0.271 102 G HA3 0.233 4.189 3.960 -0.007 0.000 0.271 102 G C 0.685 175.818 174.900 0.389 0.000 1.236 102 G CA -0.280 44.995 45.100 0.293 0.000 0.958 102 G HN 0.511 nan 8.290 nan 0.000 0.512 103 Q N -0.325 119.635 119.800 0.266 0.000 2.435 103 Q HA 0.222 4.559 4.340 -0.007 0.000 0.207 103 Q C 0.875 177.020 176.000 0.241 0.000 0.956 103 Q CA 1.032 56.983 55.803 0.248 0.000 0.917 103 Q CB -0.465 28.354 28.738 0.135 0.000 0.997 103 Q HN 1.857 nan 8.270 nan 0.000 0.497 104 G N 0.271 109.169 108.800 0.163 0.000 2.705 104 G HA2 -0.166 3.790 3.960 -0.007 0.000 0.686 104 G HA3 -0.166 3.790 3.960 -0.007 0.000 0.686 104 G C -1.086 173.775 174.900 -0.065 0.000 1.285 104 G CA -0.109 44.878 45.100 -0.188 0.000 0.800 104 G HN 0.358 nan 8.290 nan 0.000 0.611 105 T N 0.730 115.264 114.554 -0.032 0.000 2.848 105 T HA 0.569 4.915 4.350 -0.007 0.000 0.285 105 T C -0.286 174.431 174.700 0.028 0.000 0.995 105 T CA -0.464 61.643 62.100 0.011 0.000 0.970 105 T CB 1.136 70.032 68.868 0.046 0.000 0.976 105 T HN 1.384 nan 8.240 nan 0.000 0.441 106 L N 6.694 127.915 121.223 -0.003 0.000 2.290 106 L HA 0.668 5.005 4.340 -0.007 0.000 0.284 106 L C -0.813 176.066 176.870 0.015 0.000 1.078 106 L CA -0.039 54.811 54.840 0.016 0.000 0.815 106 L CB 0.912 42.954 42.059 -0.028 0.000 1.162 106 L HN 0.452 nan 8.230 nan 0.000 0.435 107 V N 4.349 124.313 119.914 0.083 0.000 2.435 107 V HA 0.536 4.652 4.120 -0.007 0.000 0.290 107 V C -0.024 176.105 176.094 0.058 0.000 1.030 107 V CA -0.455 61.861 62.300 0.027 0.000 0.881 107 V CB 1.766 33.575 31.823 -0.024 0.000 0.983 107 V HN 0.849 nan 8.190 nan 0.000 0.445 108 T N 4.277 118.841 114.554 0.017 0.000 2.809 108 T HA 0.479 4.825 4.350 -0.007 0.000 0.284 108 T C -0.442 174.304 174.700 0.078 0.000 0.992 108 T CA -0.372 61.757 62.100 0.048 0.000 0.957 108 T CB 1.519 70.371 68.868 -0.027 0.000 0.942 108 T HN 0.315 nan 8.240 nan 0.000 0.439 109 V N 3.459 123.439 119.914 0.111 0.000 2.333 109 V HA 0.765 4.881 4.120 -0.007 0.000 0.274 109 V C 0.148 176.327 176.094 0.142 0.000 1.028 109 V CA -0.301 62.062 62.300 0.105 0.000 0.851 109 V CB 0.880 32.758 31.823 0.092 0.000 1.000 109 V HN 0.946 nan 8.190 nan 0.000 0.456 110 S N 3.536 119.329 115.700 0.155 0.000 2.567 110 S HA 0.663 5.130 4.470 -0.007 0.000 0.270 110 S C 0.462 175.136 174.600 0.124 0.000 1.152 110 S CA 0.258 58.562 58.200 0.172 0.000 0.835 110 S CB 1.930 65.337 63.200 0.345 0.000 1.115 110 S HN 0.893 nan 8.310 nan 0.000 0.459 111 A N 1.708 124.563 122.820 0.059 0.000 2.178 111 A HA 0.694 5.010 4.320 -0.007 0.000 0.211 111 A C 1.160 178.746 177.584 0.003 0.000 1.157 111 A CA 0.760 52.813 52.037 0.027 0.000 0.780 111 A CB -0.800 18.200 19.000 0.001 0.000 0.828 111 A HN 1.429 nan 8.150 nan 0.000 0.476 112 A N 0.653 123.445 122.820 -0.047 0.000 2.425 112 A HA 0.419 4.735 4.320 -0.007 0.000 0.242 112 A C 0.419 178.015 177.584 0.019 0.000 1.077 112 A CA -0.119 51.815 52.037 -0.171 0.000 0.781 112 A CB 0.182 18.782 19.000 -0.667 0.000 1.020 112 A HN 0.440 nan 8.150 nan 0.000 0.494 113 K N 0.536 120.947 120.400 0.019 0.000 2.107 113 K HA 0.315 4.631 4.320 -0.007 0.000 0.251 113 K C -0.136 176.612 176.600 0.247 0.000 1.012 113 K CA -0.241 56.114 56.287 0.113 0.000 0.920 113 K CB 0.613 33.152 32.500 0.065 0.000 1.033 113 K HN 0.694 nan 8.250 nan 0.000 0.478 114 T N 1.950 116.646 114.554 0.236 0.000 2.870 114 T HA 0.103 4.449 4.350 -0.007 0.000 0.300 114 T C -0.215 174.638 174.700 0.254 0.000 0.989 114 T CA 0.176 62.448 62.100 0.287 0.000 1.139 114 T CB 0.382 69.361 68.868 0.184 0.000 0.920 114 T HN 0.381 nan 8.240 nan 0.000 0.537 115 T N 6.663 121.410 114.554 0.322 0.000 2.840 115 T HA 0.438 4.784 4.350 -0.007 0.000 0.287 115 T C -2.528 172.295 174.700 0.205 0.000 0.991 115 T CA -1.291 60.941 62.100 0.220 0.000 0.964 115 T CB 1.758 70.733 68.868 0.178 0.000 0.954 115 T HN 0.336 nan 8.240 nan 0.000 0.438 116 P HA 0.306 nan 4.420 nan 0.000 0.274 116 P C -2.717 174.568 177.300 -0.024 0.000 1.231 116 P CA -1.708 61.437 63.100 0.074 0.000 0.790 116 P CB -0.133 31.622 31.700 0.091 0.000 0.951 117 P HA 0.121 nan 4.420 nan 0.000 0.274 117 P C -0.404 176.827 177.300 -0.115 0.000 1.231 117 P CA -0.055 62.995 63.100 -0.084 0.000 0.790 117 P CB 0.516 32.084 31.700 -0.219 0.000 0.951 118 S N 0.434 116.041 115.700 -0.155 0.000 2.525 118 S HA 0.388 4.854 4.470 -0.007 0.000 0.278 118 S C -0.087 174.150 174.600 -0.606 0.000 1.234 118 S CA -0.544 57.428 58.200 -0.380 0.000 1.058 118 S CB 0.641 63.610 63.200 -0.385 0.000 0.983 118 S HN 0.212 nan 8.310 nan 0.000 0.495 119 V N 4.447 123.983 119.914 -0.629 0.000 2.407 119 V HA 0.434 4.550 4.120 -0.007 0.000 0.291 119 V C -1.530 174.319 176.094 -0.408 0.000 1.018 119 V CA -0.648 61.392 62.300 -0.433 0.000 0.842 119 V CB 0.773 32.458 31.823 -0.229 0.000 0.996 119 V HN 0.787 nan 8.190 nan 0.000 0.426 120 Y N 5.962 126.276 120.300 0.023 0.000 2.409 120 Y HA 0.610 5.161 4.550 0.002 0.000 0.343 120 Y C -2.263 173.667 175.900 0.050 0.000 0.973 120 Y CA -3.332 54.790 58.100 0.036 0.000 1.064 120 Y CB 2.004 40.489 38.460 0.040 0.000 1.207 120 Y HN 0.406 nan 8.280 nan 0.000 0.452 121 P HA 0.282 nan 4.420 nan 0.000 0.279 121 P C -0.962 176.436 177.300 0.163 0.000 1.239 121 P CA -0.224 62.982 63.100 0.177 0.000 0.789 121 P CB 1.445 33.242 31.700 0.162 0.000 0.933 122 L N 2.235 123.549 121.223 0.151 0.000 2.324 122 L HA 0.628 4.965 4.340 -0.007 0.000 0.274 122 L C 0.316 177.212 176.870 0.042 0.000 1.012 122 L CA -0.629 54.272 54.840 0.100 0.000 0.859 122 L CB 1.263 43.385 42.059 0.104 0.000 1.224 122 L HN 0.379 nan 8.230 nan 0.000 0.429 123 A N 4.225 127.075 122.820 0.051 0.000 2.355 123 A HA 0.917 5.233 4.320 -0.007 0.000 0.324 123 A C -2.414 175.198 177.584 0.047 0.000 1.117 123 A CA -1.405 50.653 52.037 0.036 0.000 0.785 123 A CB 0.650 19.752 19.000 0.170 0.000 1.254 123 A HN 0.468 nan 8.150 nan 0.000 0.453 124 P HA 0.320 nan 4.420 nan 0.000 0.266 124 P C 0.674 178.027 177.300 0.088 0.000 1.195 124 P CA 0.266 63.401 63.100 0.059 0.000 0.768 124 P CB 0.524 32.271 31.700 0.078 0.000 0.838 133 M N 2.521 122.128 119.600 0.013 0.000 2.478 133 M HA 0.675 5.151 4.480 -0.007 0.000 0.327 133 M C -0.461 175.840 176.300 0.002 0.000 1.187 133 M CA -0.694 54.607 55.300 0.002 0.000 1.022 133 M CB 1.242 33.835 32.600 -0.012 0.000 1.629 133 M HN 0.249 nan 8.290 nan 0.000 0.461 134 V N 1.507 121.411 119.914 -0.017 0.000 2.735 134 V HA 0.663 4.779 4.120 -0.007 0.000 0.310 134 V C -0.798 175.217 176.094 -0.132 0.000 1.061 134 V CA -0.203 62.071 62.300 -0.044 0.000 0.913 134 V CB 2.379 34.209 31.823 0.013 0.000 1.005 134 V HN 0.948 nan 8.190 nan 0.000 0.428 135 T N 7.834 122.303 114.554 -0.141 0.000 2.797 135 T HA 0.670 5.016 4.350 -0.007 0.000 0.279 135 T C -0.490 174.061 174.700 -0.247 0.000 0.991 135 T CA -0.197 61.798 62.100 -0.175 0.000 0.979 135 T CB 0.949 69.767 68.868 -0.083 0.000 0.943 135 T HN 0.529 nan 8.240 nan 0.000 0.444 136 L N 1.576 122.593 121.223 -0.343 0.000 2.256 136 L HA 0.983 5.319 4.340 -0.007 0.000 0.261 136 L C 0.553 177.302 176.870 -0.203 0.000 1.022 136 L CA -1.056 53.570 54.840 -0.356 0.000 0.828 136 L CB 2.231 43.944 42.059 -0.576 0.000 1.374 136 L HN 0.812 nan 8.230 nan 0.000 0.436 137 G N -0.858 107.961 108.800 0.031 0.000 2.600 137 G HA2 0.571 4.527 3.960 -0.007 0.000 0.293 137 G HA3 0.571 4.527 3.960 -0.007 0.000 0.293 137 G C -2.231 172.955 174.900 0.475 0.000 1.408 137 G CA -0.334 44.953 45.100 0.311 0.000 0.782 137 G HN 0.581 nan 8.290 nan 0.000 0.482 138 c N -0.429 118.430 118.600 0.431 0.000 2.609 138 c HA 0.680 5.246 4.570 -0.007 0.000 0.313 138 c C -0.607 173.588 174.090 0.175 0.000 1.175 138 c CA -0.599 55.852 56.329 0.204 0.000 1.434 138 c CB 0.898 43.400 42.510 -0.014 0.000 2.005 138 c HN 0.776 nan 8.230 nan 0.000 0.471 139 L N 4.334 125.651 121.223 0.156 0.000 2.272 139 L HA 0.698 5.035 4.340 -0.007 0.000 0.289 139 L C -0.602 176.314 176.870 0.077 0.000 1.032 139 L CA 0.183 55.119 54.840 0.160 0.000 0.810 139 L CB 1.136 43.337 42.059 0.237 0.000 1.205 139 L HN 0.517 nan 8.230 nan 0.000 0.422 140 V N 5.890 125.854 119.914 0.083 0.000 2.293 140 V HA 0.430 4.546 4.120 -0.007 0.000 0.275 140 V C -0.036 176.155 176.094 0.162 0.000 1.021 140 V CA -0.648 61.671 62.300 0.031 0.000 0.815 140 V CB 0.780 32.599 31.823 -0.007 0.000 1.025 140 V HN 0.761 nan 8.190 nan 0.000 0.448 141 K N 3.237 123.689 120.400 0.087 0.000 2.270 141 K HA 0.648 4.964 4.320 -0.007 0.000 0.255 141 K C 0.650 177.331 176.600 0.135 0.000 0.936 141 K CA 0.152 56.524 56.287 0.142 0.000 0.809 141 K CB 1.639 34.243 32.500 0.173 0.000 1.131 141 K HN 0.869 nan 8.250 nan 0.000 0.427 142 G N 3.457 112.316 108.800 0.099 0.000 2.289 142 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.280 142 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.280 142 G C -0.802 174.150 174.900 0.088 0.000 1.089 142 G CA 0.802 45.932 45.100 0.050 0.000 0.939 142 G HN 0.656 nan 8.290 nan 0.000 0.499 143 Y N -2.015 118.306 120.300 0.035 0.000 2.567 143 Y HA 0.893 5.439 4.550 -0.007 0.000 0.333 143 Y C -0.454 175.594 175.900 0.247 0.000 1.106 143 Y CA -3.085 55.000 58.100 -0.025 0.000 1.157 143 Y CB 1.541 39.779 38.460 -0.371 0.000 1.277 143 Y HN 0.444 nan 8.280 nan 0.000 0.490 144 F N 2.994 123.092 119.950 0.247 0.000 2.672 144 F HA 0.593 5.116 4.527 -0.007 0.000 0.311 144 F C -2.958 173.098 175.800 0.428 0.000 1.113 144 F CA -2.147 56.049 58.000 0.326 0.000 0.996 144 F CB 2.296 41.396 39.000 0.166 0.000 1.286 144 F HN 0.457 nan 8.300 nan 0.000 0.441 145 P HA 0.191 nan 4.420 nan 0.000 0.293 145 P C -0.846 176.404 177.300 -0.083 0.000 1.304 145 P CA -0.212 62.374 63.100 -0.856 0.000 0.767 145 P CB 0.942 32.202 31.700 -0.734 0.000 1.247 146 E N 0.230 120.258 120.200 -0.287 0.000 2.409 146 E HA 0.158 4.504 4.350 -0.007 0.000 0.257 146 E C -1.763 174.783 176.600 -0.090 0.000 1.150 146 E CA -0.832 55.480 56.400 -0.146 0.000 0.942 146 E CB -0.402 29.066 29.700 -0.388 0.000 0.979 146 E HN 0.439 nan 8.360 nan 0.000 0.447 147 P HA 0.283 nan 4.420 nan 0.000 0.292 147 P C -0.772 176.506 177.300 -0.036 0.000 1.304 147 P CA -0.539 62.539 63.100 -0.037 0.000 0.848 147 P CB 1.127 32.791 31.700 -0.059 0.000 1.260 148 V N -3.695 116.141 119.914 -0.130 0.000 2.960 148 V HA 0.862 4.978 4.120 -0.007 0.000 0.315 148 V C -0.327 175.690 176.094 -0.128 0.000 1.087 148 V CA -0.762 61.414 62.300 -0.207 0.000 0.982 148 V CB 1.199 32.734 31.823 -0.480 0.000 1.039 148 V HN 0.761 nan 8.190 nan 0.000 0.437 149 T N -0.015 114.466 114.554 -0.123 0.000 2.856 149 T HA 0.824 5.170 4.350 -0.007 0.000 0.283 149 T C -0.682 173.943 174.700 -0.124 0.000 1.008 149 T CA -0.693 61.349 62.100 -0.096 0.000 0.997 149 T CB 1.484 70.306 68.868 -0.076 0.000 0.992 149 T HN 0.973 nan 8.240 nan 0.000 0.454 150 V N 3.260 123.106 119.914 -0.112 0.000 2.531 150 V HA 0.754 4.870 4.120 -0.007 0.000 0.301 150 V C 0.387 176.383 176.094 -0.163 0.000 1.034 150 V CA -0.703 61.489 62.300 -0.179 0.000 0.865 150 V CB 1.677 33.404 31.823 -0.160 0.000 0.995 150 V HN 1.314 nan 8.190 nan 0.000 0.424 151 T N -0.001 114.407 114.554 -0.243 0.000 2.888 151 T HA 0.761 5.107 4.350 -0.007 0.000 0.288 151 T C -1.411 173.087 174.700 -0.338 0.000 1.063 151 T CA -0.767 61.243 62.100 -0.150 0.000 1.010 151 T CB 2.012 70.846 68.868 -0.057 0.000 1.214 151 T HN 0.454 nan 8.240 nan 0.000 0.533 152 W N 0.686 121.975 121.300 -0.019 0.000 2.600 152 W HA 0.535 5.189 4.660 -0.009 0.000 0.325 152 W C -0.214 176.301 176.519 -0.006 0.000 1.034 152 W CA -0.453 56.884 57.345 -0.014 0.000 1.226 152 W CB 1.077 30.522 29.460 -0.024 0.000 1.379 152 W HN 0.798 nan 8.180 nan 0.000 0.466 153 N N 2.059 120.888 118.700 0.215 0.000 2.705 153 N HA -0.241 4.495 4.740 -0.007 0.000 0.255 153 N C 0.247 175.805 175.510 0.079 0.000 1.008 153 N CA 1.676 54.806 53.050 0.134 0.000 0.742 153 N CB -1.608 36.967 38.487 0.147 0.000 0.906 153 N HN 0.538 nan 8.380 nan 0.000 0.541 154 S N -2.827 112.896 115.700 0.039 0.000 3.521 154 S HA -0.169 4.297 4.470 -0.007 0.000 0.328 154 S C 1.352 175.968 174.600 0.025 0.000 1.165 154 S CA 1.889 60.099 58.200 0.015 0.000 0.941 154 S CB -1.506 61.702 63.200 0.014 0.000 0.951 154 S HN 1.679 nan 8.310 nan 0.000 0.539 155 G N -0.529 108.300 108.800 0.049 0.000 2.176 155 G HA2 -0.306 3.650 3.960 -0.007 0.000 0.232 155 G HA3 -0.306 3.650 3.960 -0.007 0.000 0.232 155 G C 0.907 175.839 174.900 0.054 0.000 0.986 155 G CA 0.926 46.056 45.100 0.050 0.000 0.643 155 G HN 1.582 nan 8.290 nan 0.000 0.522 156 S N -0.536 115.201 115.700 0.061 0.000 2.406 156 S HA 0.305 4.771 4.470 -0.007 0.000 0.228 156 S C 1.152 175.783 174.600 0.052 0.000 1.020 156 S CA 0.628 58.858 58.200 0.050 0.000 0.965 156 S CB 0.010 63.239 63.200 0.048 0.000 0.798 156 S HN 0.556 nan 8.310 nan 0.000 0.488 157 L N 2.887 124.159 121.223 0.083 0.000 2.268 157 L HA 0.381 4.717 4.340 -0.007 0.000 0.289 157 L C 0.921 177.830 176.870 0.066 0.000 1.064 157 L CA -0.241 54.634 54.840 0.059 0.000 0.824 157 L CB 1.278 43.376 42.059 0.066 0.000 1.202 157 L HN 0.446 nan 8.230 nan 0.000 0.433 158 S N -0.575 115.134 115.700 0.016 0.000 2.670 158 S HA 0.034 4.500 4.470 -0.007 0.000 0.241 158 S C 0.821 175.389 174.600 -0.053 0.000 1.077 158 S CA -0.206 57.997 58.200 0.006 0.000 0.899 158 S CB 0.405 63.611 63.200 0.010 0.000 0.835 158 S HN 0.472 nan 8.310 nan 0.000 0.481 159 S N 1.256 116.919 115.700 -0.062 0.000 2.549 159 S HA 0.454 4.920 4.470 -0.007 0.000 0.283 159 S C 1.310 175.822 174.600 -0.146 0.000 1.320 159 S CA 0.676 58.821 58.200 -0.092 0.000 1.058 159 S CB -0.153 63.009 63.200 -0.064 0.000 0.882 159 S HN 1.760 nan 8.310 nan 0.000 0.498 160 G N 2.496 111.177 108.800 -0.198 0.000 2.160 160 G HA2 -0.202 3.754 3.960 -0.007 0.000 0.251 160 G HA3 -0.202 3.754 3.960 -0.007 0.000 0.251 160 G C -0.008 174.679 174.900 -0.354 0.000 1.008 160 G CA 0.227 45.172 45.100 -0.258 0.000 0.724 160 G HN 1.073 nan 8.290 nan 0.000 0.514 161 V N 1.864 121.563 119.914 -0.359 0.000 2.439 161 V HA 0.544 4.660 4.120 -0.007 0.000 0.282 161 V C 0.056 175.878 176.094 -0.453 0.000 1.039 161 V CA -0.844 61.264 62.300 -0.319 0.000 0.913 161 V CB 1.568 33.327 31.823 -0.106 0.000 0.983 161 V HN 0.353 nan 8.190 nan 0.000 0.460 162 H N 2.253 121.240 119.070 -0.138 0.000 2.646 162 H HA 0.405 4.957 4.556 -0.007 0.000 0.328 162 H C -0.472 174.642 175.328 -0.357 0.000 0.998 162 H CA -0.381 55.476 56.048 -0.318 0.000 1.225 162 H CB 1.921 31.393 29.762 -0.483 0.000 1.457 162 H HN 0.531 nan 8.280 nan 0.000 0.505 163 T N 5.123 119.569 114.554 -0.180 0.000 2.756 163 T HA 0.277 4.623 4.350 -0.007 0.000 0.290 163 T C 0.206 174.803 174.700 -0.171 0.000 0.985 163 T CA -0.526 61.534 62.100 -0.067 0.000 0.955 163 T CB -0.006 68.894 68.868 0.052 0.000 0.930 163 T HN 0.185 nan 8.240 nan 0.000 0.451 164 F N 4.338 124.363 119.950 0.126 0.000 2.427 164 F HA 0.349 4.876 4.527 -0.002 0.000 0.352 164 F C -1.694 174.164 175.800 0.096 0.000 1.100 164 F CA -2.444 55.616 58.000 0.099 0.000 1.191 164 F CB 0.114 39.167 39.000 0.088 0.000 1.128 164 F HN 0.327 nan 8.300 nan 0.000 0.533 165 P HA 0.083 nan 4.420 nan 0.000 0.266 165 P C -0.649 176.772 177.300 0.201 0.000 1.195 165 P CA -0.212 62.989 63.100 0.169 0.000 0.768 165 P CB 0.457 32.237 31.700 0.134 0.000 0.838 166 A N 2.987 125.919 122.820 0.186 0.000 2.483 166 A HA 0.313 4.630 4.320 -0.007 0.000 0.238 166 A C -0.134 177.608 177.584 0.264 0.000 1.070 166 A CA 0.160 52.338 52.037 0.235 0.000 0.770 166 A CB -0.048 19.076 19.000 0.207 0.000 1.008 166 A HN 0.388 nan 8.150 nan 0.000 0.497 167 V N 2.988 123.056 119.914 0.256 0.000 2.588 167 V HA 0.337 4.453 4.120 -0.007 0.000 0.304 167 V C -0.488 175.651 176.094 0.075 0.000 1.042 167 V CA -0.568 61.837 62.300 0.175 0.000 0.877 167 V CB 1.514 33.395 31.823 0.096 0.000 0.996 167 V HN 0.829 nan 8.190 nan 0.000 0.425 168 L N 5.152 126.338 121.223 -0.061 0.000 2.281 168 L HA 0.526 4.862 4.340 -0.007 0.000 0.285 168 L C -0.181 176.569 176.870 -0.201 0.000 1.074 168 L CA 0.808 55.415 54.840 -0.388 0.000 0.817 168 L CB 0.689 42.446 42.059 -0.503 0.000 1.168 168 L HN 0.742 nan 8.230 nan 0.000 0.434 169 Q N 3.335 123.015 119.800 -0.200 0.000 2.289 169 Q HA 0.369 4.705 4.340 -0.007 0.000 0.270 169 Q C -0.227 175.693 176.000 -0.134 0.000 1.038 169 Q CA -0.678 55.050 55.803 -0.125 0.000 0.812 169 Q CB 1.984 30.677 28.738 -0.074 0.000 1.300 169 Q HN 0.708 nan 8.270 nan 0.000 0.427 170 S N 2.716 118.346 115.700 -0.115 0.000 3.550 170 S HA -0.181 4.285 4.470 -0.007 0.000 0.372 170 S C -0.294 174.214 174.600 -0.154 0.000 0.966 170 S CA 1.131 59.264 58.200 -0.111 0.000 1.229 170 S CB -1.155 61.997 63.200 -0.079 0.000 0.917 170 S HN 0.965 nan 8.310 nan 0.000 0.496 171 D N -1.945 118.330 120.400 -0.208 0.000 3.079 171 D HA -0.201 4.435 4.640 -0.007 0.000 0.214 171 D C -0.094 176.010 176.300 -0.326 0.000 1.145 171 D CA 1.615 55.437 54.000 -0.297 0.000 0.958 171 D CB -1.287 39.340 40.800 -0.287 0.000 1.117 171 D HN 0.662 nan 8.370 nan 0.000 0.416 172 L N -0.563 120.502 121.223 -0.263 0.000 2.409 172 L HA 0.487 4.823 4.340 -0.007 0.000 0.262 172 L C -0.294 176.375 176.870 -0.334 0.000 0.992 172 L CA -1.144 53.581 54.840 -0.192 0.000 0.817 172 L CB 1.521 43.521 42.059 -0.099 0.000 1.350 172 L HN -0.229 nan 8.230 nan 0.000 0.411 173 Y N 0.191 120.294 120.300 -0.329 0.000 2.320 173 Y HA 0.511 5.057 4.550 -0.007 0.000 0.324 173 Y C 0.367 175.956 175.900 -0.518 0.000 1.190 173 Y CA -0.179 57.600 58.100 -0.535 0.000 1.215 173 Y CB 1.928 39.803 38.460 -0.976 0.000 1.221 173 Y HN 0.371 nan 8.280 nan 0.000 0.486 174 T N 4.688 119.227 114.554 -0.025 0.000 2.916 174 T HA 0.628 4.974 4.350 -0.007 0.000 0.298 174 T C -1.377 173.455 174.700 0.221 0.000 1.031 174 T CA -0.692 61.480 62.100 0.121 0.000 0.993 174 T CB 1.049 69.968 68.868 0.085 0.000 1.045 174 T HN 0.462 nan 8.240 nan 0.000 0.454 175 L N 0.546 121.953 121.223 0.307 0.000 2.341 175 L HA 1.052 5.388 4.340 -0.007 0.000 0.254 175 L C -0.380 176.628 176.870 0.230 0.000 1.040 175 L CA -0.953 54.048 54.840 0.268 0.000 0.837 175 L CB 1.636 43.870 42.059 0.292 0.000 1.425 175 L HN 0.663 nan 8.230 nan 0.000 0.414 176 S N -0.557 115.307 115.700 0.274 0.000 2.627 176 S HA 0.902 5.368 4.470 -0.007 0.000 0.283 176 S C -0.737 174.137 174.600 0.456 0.000 1.127 176 S CA -0.374 58.000 58.200 0.289 0.000 0.863 176 S CB 1.412 64.726 63.200 0.190 0.000 1.121 176 S HN 1.168 nan 8.310 nan 0.000 0.479 177 S N 0.736 116.698 115.700 0.437 0.000 2.575 177 S HA 0.737 5.203 4.470 -0.007 0.000 0.278 177 S C -0.827 174.097 174.600 0.539 0.000 1.139 177 S CA -0.419 58.080 58.200 0.498 0.000 0.954 177 S CB 1.189 64.661 63.200 0.453 0.000 1.054 177 S HN 1.393 nan 8.310 nan 0.000 0.483 178 S N 2.877 118.823 115.700 0.410 0.000 2.578 178 S HA 0.863 5.330 4.470 -0.007 0.000 0.301 178 S C -0.799 173.682 174.600 -0.198 0.000 1.091 178 S CA -0.714 57.584 58.200 0.164 0.000 1.032 178 S CB 1.623 64.974 63.200 0.252 0.000 1.064 178 S HN 0.929 nan 8.310 nan 0.000 0.508 179 V N 1.657 121.237 119.914 -0.557 0.000 2.709 179 V HA 0.718 4.834 4.120 -0.007 0.000 0.308 179 V C -1.008 174.809 176.094 -0.462 0.000 1.062 179 V CA -0.175 61.688 62.300 -0.728 0.000 0.901 179 V CB 2.361 33.313 31.823 -1.452 0.000 1.003 179 V HN 1.144 nan 8.190 nan 0.000 0.425 180 T N 5.930 120.293 114.554 -0.319 0.000 2.792 180 T HA 0.685 5.031 4.350 -0.007 0.000 0.280 180 T C -0.582 174.010 174.700 -0.180 0.000 0.990 180 T CA -0.312 61.662 62.100 -0.209 0.000 0.960 180 T CB 1.304 70.101 68.868 -0.118 0.000 0.939 180 T HN 1.053 nan 8.240 nan 0.000 0.439 181 V N 1.440 121.265 119.914 -0.149 0.000 3.102 181 V HA 0.814 4.930 4.120 -0.007 0.000 0.312 181 V C -3.122 172.955 176.094 -0.028 0.000 1.135 181 V CA -3.459 58.789 62.300 -0.087 0.000 1.022 181 V CB 1.739 33.514 31.823 -0.080 0.000 1.056 181 V HN 0.460 nan 8.190 nan 0.000 0.436 182 P HA 0.155 nan 4.420 nan 0.000 0.265 182 P C 1.034 178.373 177.300 0.065 0.000 1.193 182 P CA 0.607 63.722 63.100 0.026 0.000 0.765 182 P CB 0.889 32.604 31.700 0.024 0.000 0.823 183 S N 1.563 117.304 115.700 0.069 0.000 2.419 183 S HA -0.183 4.283 4.470 -0.007 0.000 0.235 183 S C 1.791 176.453 174.600 0.104 0.000 1.019 183 S CA 1.463 59.730 58.200 0.111 0.000 0.982 183 S CB -1.309 61.943 63.200 0.088 0.000 0.789 183 S HN 0.521 nan 8.310 nan 0.000 0.490 184 S N 1.728 117.468 115.700 0.067 0.000 2.474 184 S HA -0.085 4.381 4.470 -0.007 0.000 0.235 184 S C 1.783 176.416 174.600 0.055 0.000 0.997 184 S CA 1.164 59.393 58.200 0.048 0.000 0.949 184 S CB -1.098 62.121 63.200 0.032 0.000 0.766 184 S HN 0.839 nan 8.310 nan 0.000 0.517 185 T N -4.391 110.217 114.554 0.090 0.000 3.022 185 T HA 0.261 4.607 4.350 -0.007 0.000 0.250 185 T C -0.270 174.539 174.700 0.182 0.000 1.060 185 T CA -0.593 61.569 62.100 0.104 0.000 1.013 185 T CB -0.314 68.608 68.868 0.091 0.000 0.982 185 T HN 0.567 nan 8.240 nan 0.000 0.508 186 W N 2.550 123.850 121.300 -0.000 0.000 2.957 186 W HA 0.553 5.208 4.660 -0.009 0.000 0.336 186 W C -2.582 173.942 176.519 0.008 0.000 1.087 186 W CA -2.220 55.128 57.345 0.006 0.000 1.235 186 W CB 2.223 31.684 29.460 0.001 0.000 1.399 186 W HN -0.210 nan 8.180 nan 0.000 0.480 187 P HA 0.011 nan 4.420 nan 0.000 0.257 187 P C 1.055 178.083 177.300 -0.453 0.000 1.325 187 P CA 0.644 63.005 63.100 -1.232 0.000 0.850 187 P CB 0.258 31.107 31.700 -1.419 0.000 1.324 188 S N -0.667 114.901 115.700 -0.221 0.000 2.382 188 S HA -0.107 4.359 4.470 -0.007 0.000 0.228 188 S C 0.783 175.355 174.600 -0.048 0.000 1.027 188 S CA 0.683 58.819 58.200 -0.106 0.000 0.991 188 S CB -0.678 62.489 63.200 -0.054 0.000 0.823 188 S HN 0.266 nan 8.310 nan 0.000 0.469 189 E N 0.793 120.997 120.200 0.006 0.000 2.202 189 E HA 0.429 4.775 4.350 -0.007 0.000 0.272 189 E C -0.718 175.961 176.600 0.130 0.000 0.951 189 E CA -0.498 55.940 56.400 0.063 0.000 0.813 189 E CB 1.509 31.261 29.700 0.086 0.000 1.151 189 E HN 0.125 nan 8.360 nan 0.000 0.398 190 T N 1.145 115.779 114.554 0.133 0.000 2.901 190 T HA 0.238 4.584 4.350 -0.007 0.000 0.301 190 T C -0.658 174.201 174.700 0.266 0.000 1.012 190 T CA -0.398 61.818 62.100 0.192 0.000 1.135 190 T CB 0.263 69.208 68.868 0.128 0.000 0.936 190 T HN 0.131 nan 8.240 nan 0.000 0.539 191 V N 5.359 125.490 119.914 0.362 0.000 2.483 191 V HA 0.527 4.644 4.120 -0.007 0.000 0.297 191 V C -0.062 176.233 176.094 0.335 0.000 1.027 191 V CA -0.722 61.767 62.300 0.315 0.000 0.855 191 V CB 2.151 34.083 31.823 0.181 0.000 0.995 191 V HN 1.057 nan 8.190 nan 0.000 0.424 192 T N 3.425 118.172 114.554 0.322 0.000 2.879 192 T HA 0.366 4.712 4.350 -0.007 0.000 0.290 192 T C -0.274 174.435 174.700 0.015 0.000 0.993 192 T CA -0.461 61.744 62.100 0.175 0.000 0.975 192 T CB 1.247 70.170 68.868 0.092 0.000 0.981 192 T HN 0.955 nan 8.240 nan 0.000 0.439 193 c N 3.414 121.799 118.600 -0.359 0.000 2.388 193 c HA 0.697 5.263 4.570 -0.007 0.000 0.362 193 c C -0.054 173.758 174.090 -0.463 0.000 1.266 193 c CA -1.069 54.705 56.329 -0.926 0.000 2.028 193 c CB -0.399 41.225 42.510 -1.477 0.000 2.440 193 c HN 0.770 nan 8.230 nan 0.000 0.547 194 N N 2.850 121.298 118.700 -0.421 0.000 2.446 194 N HA 0.524 5.260 4.740 -0.007 0.000 0.265 194 N C -1.129 174.233 175.510 -0.247 0.000 0.975 194 N CA -0.236 52.668 53.050 -0.244 0.000 0.928 194 N CB 1.990 40.379 38.487 -0.164 0.000 1.160 194 N HN 0.653 nan 8.380 nan 0.000 0.495 195 V N 0.878 120.670 119.914 -0.204 0.000 2.495 195 V HA 0.787 4.903 4.120 -0.007 0.000 0.298 195 V C -0.158 175.852 176.094 -0.140 0.000 1.031 195 V CA -0.839 61.347 62.300 -0.190 0.000 0.871 195 V CB 1.561 33.261 31.823 -0.206 0.000 0.988 195 V HN 0.772 nan 8.190 nan 0.000 0.432 196 A N 2.733 125.476 122.820 -0.129 0.000 2.386 196 A HA 0.791 5.107 4.320 -0.007 0.000 0.311 196 A C -1.203 176.339 177.584 -0.071 0.000 1.068 196 A CA -0.522 51.461 52.037 -0.090 0.000 0.743 196 A CB 1.203 20.154 19.000 -0.082 0.000 1.258 196 A HN 1.039 nan 8.150 nan 0.000 0.429 197 H N 3.340 122.309 119.070 -0.169 0.000 2.866 197 H HA 0.482 5.035 4.556 -0.005 0.000 0.287 197 H C -2.494 172.768 175.328 -0.111 0.000 1.106 197 H CA -2.027 53.911 56.048 -0.184 0.000 1.396 197 H CB 1.640 31.279 29.762 -0.204 0.000 1.469 197 H HN 0.293 nan 8.280 nan 0.000 0.500 198 P HA -0.115 nan 4.420 nan 0.000 0.218 198 P C 1.262 178.371 177.300 -0.318 0.000 1.149 198 P CA 1.699 64.656 63.100 -0.238 0.000 0.817 198 P CB 0.214 31.809 31.700 -0.174 0.000 0.785 199 A N 0.177 122.657 122.820 -0.567 0.000 1.978 199 A HA -0.163 4.154 4.320 -0.007 0.000 0.220 199 A C 2.090 179.518 177.584 -0.259 0.000 1.170 199 A CA 2.269 54.057 52.037 -0.415 0.000 0.636 199 A CB -1.312 17.432 19.000 -0.427 0.000 0.810 199 A HN 0.363 nan 8.150 nan 0.000 0.448 200 S N -2.230 113.301 115.700 -0.281 0.000 2.568 200 S HA 0.299 4.765 4.470 -0.007 0.000 0.232 200 S C 0.539 175.127 174.600 -0.021 0.000 0.975 200 S CA 0.694 58.884 58.200 -0.017 0.000 0.949 200 S CB -0.247 63.076 63.200 0.204 0.000 0.829 200 S HN 0.686 nan 8.310 nan 0.000 0.479 201 S N 1.142 116.795 115.700 -0.079 0.000 3.477 201 S HA -0.154 4.312 4.470 -0.007 0.000 0.357 201 S C 0.317 174.902 174.600 -0.025 0.000 1.083 201 S CA 1.106 59.273 58.200 -0.054 0.000 1.042 201 S CB -2.373 60.804 63.200 -0.039 0.000 0.911 201 S HN 0.782 nan 8.310 nan 0.000 0.490 202 T N 2.612 117.167 114.554 0.001 0.000 2.870 202 T HA 0.317 4.664 4.350 -0.007 0.000 0.300 202 T C 0.314 175.000 174.700 -0.023 0.000 0.989 202 T CA 0.143 62.248 62.100 0.009 0.000 1.139 202 T CB 0.571 69.468 68.868 0.048 0.000 0.920 202 T HN 0.247 nan 8.240 nan 0.000 0.537 203 K N 2.479 122.859 120.400 -0.033 0.000 2.507 203 K HA 0.642 4.958 4.320 -0.007 0.000 0.252 203 K C -1.422 175.146 176.600 -0.052 0.000 0.943 203 K CA -0.730 55.529 56.287 -0.048 0.000 0.808 203 K CB 2.264 34.739 32.500 -0.041 0.000 1.142 203 K HN 0.274 nan 8.250 nan 0.000 0.426 204 V N 2.598 122.468 119.914 -0.073 0.000 2.686 204 V HA 0.295 4.411 4.120 -0.007 0.000 0.306 204 V C -1.153 174.887 176.094 -0.090 0.000 1.065 204 V CA -0.930 61.324 62.300 -0.077 0.000 0.894 204 V CB 2.168 33.932 31.823 -0.099 0.000 1.004 204 V HN 0.720 nan 8.190 nan 0.000 0.424 205 D N 3.552 123.911 120.400 -0.067 0.000 2.408 205 D HA 0.439 5.075 4.640 -0.007 0.000 0.243 205 D C -0.565 175.706 176.300 -0.048 0.000 1.075 205 D CA -0.582 53.377 54.000 -0.070 0.000 0.832 205 D CB 2.516 43.291 40.800 -0.041 0.000 1.162 205 D HN 0.339 nan 8.370 nan 0.000 0.515 206 K N 1.946 122.307 120.400 -0.065 0.000 2.425 206 K HA 0.188 4.504 4.320 -0.007 0.000 0.259 206 K C -0.536 176.085 176.600 0.035 0.000 0.978 206 K CA -0.709 55.569 56.287 -0.016 0.000 0.883 206 K CB 0.990 33.471 32.500 -0.032 0.000 1.110 206 K HN 0.113 nan 8.250 nan 0.000 0.436 207 K N 5.445 125.892 120.400 0.078 0.000 2.322 207 K HA 0.175 4.491 4.320 -0.007 0.000 0.283 207 K C -0.275 176.440 176.600 0.191 0.000 1.042 207 K CA -0.508 55.861 56.287 0.138 0.000 0.958 207 K CB 0.472 33.045 32.500 0.122 0.000 0.984 207 K HN 0.533 nan 8.250 nan 0.000 0.473 208 I N 5.874 126.608 120.570 0.273 0.000 2.363 208 I HA 0.050 4.216 4.170 -0.007 0.000 0.292 208 I C 0.143 176.556 176.117 0.493 0.000 1.075 208 I CA -0.234 61.259 61.300 0.323 0.000 1.333 208 I CB 0.399 38.529 38.000 0.218 0.000 1.415 208 I HN 0.340 nan 8.210 nan 0.000 0.502 209 V N 9.853 129.986 119.914 0.365 0.000 2.427 209 V HA 0.544 4.660 4.120 -0.007 0.000 0.286 209 V C -1.713 174.580 176.094 0.332 0.000 1.034 209 V CA -1.408 61.063 62.300 0.285 0.000 0.893 209 V CB 1.568 33.482 31.823 0.151 0.000 0.982 209 V HN 0.644 nan 8.190 nan 0.000 0.452 210 P HA 0.000 nan 4.420 nan 0.000 0.216 210 P CA 0.000 63.185 63.100 0.142 0.000 0.800 210 P CB 0.000 31.573 31.700 -0.211 0.000 0.726