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 1a6a_1_B DATA FIRST_RESID 5 DATA SEQUENCE PRFLEYSTSE cHFFNGTERV RYLDRYFHNQ EENVRFDSDV GEFRAVTELG DATA SEQUENCE RPDAEYWNSQ KDLLEQKRGR VDNYcRHNYG VVESFTVQRR VHPKVTVYPS DATA SEQUENCE KTQPLQHHNL LVcSVSGFYP GSIEVRWFRN GQEEKTGVVS TGLIHNGDWT DATA SEQUENCE FQTLVMLETV PRSGEVYTcQ VEHPSVTSPL TVEWRAR 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.121 177.300 -0.298 0.000 1.155 5 P CA 0.000 62.986 63.100 -0.190 0.000 0.800 5 P CB 0.000 31.580 31.700 -0.200 0.000 0.726 6 R N 0.179 120.396 120.500 -0.472 0.000 2.758 6 R HA 0.891 5.238 4.340 0.011 0.000 0.265 6 R C -0.952 174.844 176.300 -0.841 0.000 1.016 6 R CA -0.248 55.606 56.100 -0.410 0.000 1.040 6 R CB 0.732 30.913 30.300 -0.199 0.000 1.152 6 R HN 0.413 nan 8.270 nan 0.000 0.503 7 F N 1.022 120.989 119.950 0.027 0.000 2.588 7 F HA 0.473 5.004 4.527 0.006 0.000 0.314 7 F C -1.185 174.630 175.800 0.025 0.000 1.134 7 F CA -0.795 57.227 58.000 0.037 0.000 0.961 7 F CB 1.609 40.681 39.000 0.121 0.000 1.239 7 F HN 0.149 nan 8.300 nan 0.000 0.448 8 L N 2.619 123.897 121.223 0.091 0.000 2.401 8 L HA 0.778 5.125 4.340 0.011 0.000 0.266 8 L C -1.237 175.702 176.870 0.116 0.000 0.991 8 L CA -0.430 54.460 54.840 0.082 0.000 0.818 8 L CB 2.070 44.137 42.059 0.012 0.000 1.321 8 L HN 0.643 nan 8.230 nan 0.000 0.413 9 E N 2.636 122.979 120.200 0.238 0.000 2.266 9 E HA 0.547 4.904 4.350 0.011 0.000 0.268 9 E C -2.169 174.636 176.600 0.342 0.000 0.879 9 E CA -0.425 56.175 56.400 0.333 0.000 0.762 9 E CB 1.630 31.531 29.700 0.336 0.000 1.199 9 E HN 0.465 nan 8.360 nan 0.000 0.422 10 Y N 2.077 122.512 120.300 0.225 0.000 2.358 10 Y HA 0.559 5.113 4.550 0.006 0.000 0.324 10 Y C -1.585 174.456 175.900 0.236 0.000 1.123 10 Y CA -0.481 57.726 58.100 0.179 0.000 1.067 10 Y CB 1.471 39.998 38.460 0.111 0.000 1.230 10 Y HN 0.499 nan 8.280 nan 0.000 0.429 11 S N 3.077 118.619 115.700 -0.263 0.000 2.638 11 S HA 0.852 5.328 4.470 0.011 0.000 0.298 11 S C -1.103 173.217 174.600 -0.467 0.000 1.111 11 S CA -0.779 57.256 58.200 -0.274 0.000 1.027 11 S CB 1.934 64.987 63.200 -0.245 0.000 1.064 11 S HN 0.626 nan 8.310 nan 0.000 0.525 12 T N 1.734 116.131 114.554 -0.262 0.000 3.237 12 T HA 0.391 4.747 4.350 0.011 0.000 0.319 12 T C -1.032 173.611 174.700 -0.095 0.000 1.037 12 T CA -0.526 61.486 62.100 -0.148 0.000 1.048 12 T CB 1.388 70.285 68.868 0.049 0.000 1.081 12 T HN 0.404 nan 8.240 nan 0.000 0.455 13 S N 2.977 118.663 115.700 -0.023 0.000 2.437 13 S HA 0.520 4.996 4.470 0.011 0.000 0.305 13 S C -0.424 174.263 174.600 0.146 0.000 1.109 13 S CA -0.871 57.359 58.200 0.050 0.000 1.099 13 S CB 1.191 64.526 63.200 0.226 0.000 1.004 13 S HN 0.647 nan 8.310 nan 0.000 0.475 14 E N 1.140 121.351 120.200 0.019 0.000 2.222 14 E HA 0.452 4.808 4.350 0.011 0.000 0.267 14 E C -1.361 175.171 176.600 -0.113 0.000 0.884 14 E CA -0.636 55.727 56.400 -0.061 0.000 0.764 14 E CB 1.607 31.267 29.700 -0.067 0.000 1.169 14 E HN 0.467 nan 8.360 nan 0.000 0.413 15 c N 2.432 120.816 118.600 -0.360 0.000 2.321 15 c HA 0.330 4.906 4.570 0.011 0.000 0.323 15 c C -0.660 172.738 174.090 -1.154 0.000 1.191 15 c CA -0.877 55.102 56.329 -0.582 0.000 1.455 15 c CB -0.729 41.487 42.510 -0.489 0.000 2.083 15 c HN 0.744 nan 8.230 nan 0.000 0.442 16 H N 2.143 120.787 119.070 -0.710 0.000 2.741 16 H HA 0.374 4.936 4.556 0.011 0.000 0.282 16 H C -0.654 173.892 175.328 -1.304 0.000 1.122 16 H CA -0.126 55.417 56.048 -0.841 0.000 1.293 16 H CB 0.136 29.601 29.762 -0.496 0.000 1.415 16 H HN 0.525 nan 8.280 nan 0.000 0.472 17 F N 3.816 123.411 119.950 -0.592 0.000 2.404 17 F HA 0.213 4.749 4.527 0.014 0.000 0.359 17 F C -0.385 175.062 175.800 -0.588 0.000 1.134 17 F CA -0.796 56.862 58.000 -0.569 0.000 1.160 17 F CB -0.176 38.569 39.000 -0.425 0.000 1.186 17 F HN 0.364 nan 8.300 nan 0.000 0.526 18 F N 2.020 122.038 119.950 0.113 0.000 2.371 18 F HA 0.345 4.877 4.527 0.009 0.000 0.363 18 F C 0.348 176.181 175.800 0.054 0.000 1.122 18 F CA -1.520 56.526 58.000 0.077 0.000 1.129 18 F CB 0.411 39.438 39.000 0.045 0.000 1.173 18 F HN 0.450 nan 8.300 nan 0.000 0.489 19 N N 2.437 121.242 118.700 0.175 0.000 2.610 19 N HA -0.036 4.711 4.740 0.011 0.000 0.271 19 N C 0.461 176.003 175.510 0.054 0.000 1.146 19 N CA 1.119 54.234 53.050 0.109 0.000 0.711 19 N CB -0.868 37.683 38.487 0.107 0.000 0.883 19 N HN 1.233 nan 8.380 nan 0.000 0.548 20 G N -0.027 108.785 108.800 0.021 0.000 2.527 20 G HA2 -0.362 3.604 3.960 0.011 0.000 0.268 20 G HA3 -0.362 3.604 3.960 0.011 0.000 0.268 20 G C 0.657 175.353 174.900 -0.341 0.000 1.175 20 G CA 0.559 45.610 45.100 -0.083 0.000 0.962 20 G HN 0.870 nan 8.290 nan 0.000 0.560 21 T N 0.017 114.372 114.554 -0.332 0.000 3.186 21 T HA 0.438 4.794 4.350 0.011 0.000 0.257 21 T C 1.380 176.049 174.700 -0.052 0.000 1.029 21 T CA 1.089 63.009 62.100 -0.301 0.000 0.916 21 T CB 1.027 69.712 68.868 -0.305 0.000 1.041 21 T HN 0.704 nan 8.240 nan 0.000 0.562 22 E N 2.143 122.341 120.200 -0.003 0.000 2.007 22 E HA -0.158 4.198 4.350 0.011 0.000 0.203 22 E C 1.062 177.719 176.600 0.094 0.000 1.020 22 E CA 0.887 57.318 56.400 0.051 0.000 0.845 22 E CB 0.206 29.948 29.700 0.069 0.000 0.779 22 E HN 0.370 nan 8.360 nan 0.000 0.466 23 R N 0.173 120.776 120.500 0.171 0.000 2.514 23 R HA 0.417 4.764 4.340 0.011 0.000 0.301 23 R C -1.427 175.067 176.300 0.324 0.000 0.962 23 R CA -0.528 55.730 56.100 0.264 0.000 0.882 23 R CB 1.718 32.203 30.300 0.308 0.000 1.143 23 R HN 0.042 nan 8.270 nan 0.000 0.452 24 V N 3.749 123.808 119.914 0.243 0.000 2.914 24 V HA 0.567 4.693 4.120 0.011 0.000 0.314 24 V C -0.548 175.679 176.094 0.220 0.000 1.084 24 V CA -0.961 61.391 62.300 0.087 0.000 0.963 24 V CB 2.019 33.864 31.823 0.036 0.000 1.025 24 V HN 0.745 nan 8.190 nan 0.000 0.432 25 R N 1.985 122.575 120.500 0.150 0.000 2.507 25 R HA 0.395 4.741 4.340 0.011 0.000 0.298 25 R C -1.897 174.548 176.300 0.242 0.000 1.087 25 R CA -0.545 55.726 56.100 0.285 0.000 0.917 25 R CB 1.116 31.709 30.300 0.488 0.000 1.173 25 R HN 0.761 nan 8.270 nan 0.000 0.472 26 Y N 4.570 124.943 120.300 0.122 0.000 2.299 26 Y HA 0.488 5.048 4.550 0.016 0.000 0.326 26 Y C -1.379 174.628 175.900 0.179 0.000 1.164 26 Y CA -0.577 57.605 58.100 0.136 0.000 1.234 26 Y CB 0.984 39.546 38.460 0.170 0.000 1.219 26 Y HN 0.558 nan 8.280 nan 0.000 0.497 27 L N 6.096 126.996 121.223 -0.539 0.000 2.476 27 L HA 0.342 4.689 4.340 0.011 0.000 0.269 27 L C -1.808 174.710 176.870 -0.588 0.000 0.965 27 L CA -0.452 54.161 54.840 -0.379 0.000 0.845 27 L CB 1.743 43.783 42.059 -0.033 0.000 1.259 27 L HN 0.731 nan 8.230 nan 0.000 0.403 28 D N 4.348 124.492 120.400 -0.427 0.000 2.454 28 D HA 0.367 5.013 4.640 0.011 0.000 0.225 28 D C -0.673 175.552 176.300 -0.125 0.000 1.081 28 D CA -0.355 53.464 54.000 -0.302 0.000 0.864 28 D CB 0.682 41.411 40.800 -0.119 0.000 1.040 28 D HN 0.249 nan 8.370 nan 0.000 0.517 29 R N 3.189 123.585 120.500 -0.173 0.000 2.428 29 R HA 0.404 4.750 4.340 0.011 0.000 0.294 29 R C -0.837 175.258 176.300 -0.341 0.000 1.000 29 R CA -0.611 55.408 56.100 -0.134 0.000 0.960 29 R CB 0.895 31.280 30.300 0.142 0.000 1.076 29 R HN 0.433 nan 8.270 nan 0.000 0.475 30 Y N 1.556 121.766 120.300 -0.149 0.000 2.331 30 Y HA 0.409 4.963 4.550 0.006 0.000 0.334 30 Y C -0.567 175.219 175.900 -0.190 0.000 0.960 30 Y CA -0.681 57.429 58.100 0.017 0.000 1.130 30 Y CB 1.485 40.039 38.460 0.157 0.000 1.164 30 Y HN 0.390 nan 8.280 nan 0.000 0.458 31 F N 2.794 122.956 119.950 0.353 0.000 2.477 31 F HA 0.314 4.856 4.527 0.026 0.000 0.335 31 F C -0.062 175.929 175.800 0.318 0.000 1.130 31 F CA -0.817 57.372 58.000 0.314 0.000 0.948 31 F CB 1.226 40.420 39.000 0.324 0.000 1.154 31 F HN 0.486 nan 8.300 nan 0.000 0.439 32 H N 4.179 123.445 119.070 0.325 0.000 2.459 32 H HA 0.249 4.808 4.556 0.005 0.000 0.332 32 H C -0.132 175.328 175.328 0.219 0.000 1.094 32 H CA -0.518 55.684 56.048 0.257 0.000 1.224 32 H CB 0.947 30.826 29.762 0.194 0.000 1.449 32 H HN 0.670 nan 8.280 nan 0.000 0.484 33 N N 4.140 122.592 118.700 -0.413 0.000 2.686 33 N HA -0.275 4.472 4.740 0.011 0.000 0.261 33 N C 0.132 175.611 175.510 -0.052 0.000 1.001 33 N CA 1.602 54.492 53.050 -0.266 0.000 0.764 33 N CB -0.843 37.443 38.487 -0.335 0.000 0.898 33 N HN 0.837 nan 8.380 nan 0.000 0.544 34 Q N -3.507 116.292 119.800 -0.003 0.000 2.282 34 Q HA -0.301 4.046 4.340 0.011 0.000 0.182 34 Q C 0.007 176.101 176.000 0.155 0.000 0.609 34 Q CA 1.942 57.757 55.803 0.019 0.000 1.397 34 Q CB -1.006 27.715 28.738 -0.028 0.000 1.458 34 Q HN 0.792 nan 8.270 nan 0.000 0.852 35 E N 1.469 121.795 120.200 0.210 0.000 2.151 35 E HA 0.307 4.664 4.350 0.011 0.000 0.275 35 E C -0.791 175.990 176.600 0.303 0.000 0.936 35 E CA -0.367 56.172 56.400 0.231 0.000 0.777 35 E CB 1.086 30.887 29.700 0.170 0.000 1.108 35 E HN 0.220 nan 8.360 nan 0.000 0.401 36 E N 3.664 124.009 120.200 0.243 0.000 2.313 36 E HA 0.079 4.436 4.350 0.011 0.000 0.276 36 E C -0.255 176.304 176.600 -0.068 0.000 1.031 36 E CA 0.206 56.486 56.400 -0.200 0.000 0.857 36 E CB 0.765 30.219 29.700 -0.411 0.000 1.040 36 E HN 0.649 nan 8.360 nan 0.000 0.408 37 N N 2.169 120.836 118.700 -0.056 0.000 2.516 37 N HA 0.108 4.855 4.740 0.011 0.000 0.197 37 N C -0.875 174.653 175.510 0.031 0.000 1.064 37 N CA 0.008 53.073 53.050 0.026 0.000 0.866 37 N CB 1.071 39.600 38.487 0.070 0.000 1.255 37 N HN 0.186 nan 8.380 nan 0.000 0.447 38 V N 0.385 120.352 119.914 0.088 0.000 3.130 38 V HA 0.628 4.754 4.120 0.011 0.000 0.310 38 V C -0.954 175.304 176.094 0.275 0.000 1.158 38 V CA -1.138 61.269 62.300 0.179 0.000 1.029 38 V CB 2.159 34.115 31.823 0.221 0.000 1.057 38 V HN 0.282 nan 8.190 nan 0.000 0.436 39 R N 0.995 121.674 120.500 0.299 0.000 2.604 39 R HA 0.580 4.927 4.340 0.011 0.000 0.261 39 R C -2.439 173.963 176.300 0.171 0.000 1.080 39 R CA -0.585 55.657 56.100 0.236 0.000 0.917 39 R CB 1.449 31.785 30.300 0.059 0.000 1.252 39 R HN 0.632 nan 8.270 nan 0.000 0.456 40 F N 3.351 123.274 119.950 -0.044 0.000 2.332 40 F HA 0.376 4.909 4.527 0.010 0.000 0.368 40 F C -0.790 174.880 175.800 -0.217 0.000 1.110 40 F CA -0.638 57.188 58.000 -0.290 0.000 1.087 40 F CB 1.269 39.928 39.000 -0.568 0.000 1.235 40 F HN 0.622 nan 8.300 nan 0.000 0.470 41 D N 3.506 123.510 120.400 -0.661 0.000 2.280 41 D HA 0.122 4.769 4.640 0.011 0.000 0.236 41 D C 1.069 177.078 176.300 -0.484 0.000 1.082 41 D CA 0.095 53.861 54.000 -0.390 0.000 0.834 41 D CB 1.879 42.529 40.800 -0.251 0.000 1.100 41 D HN 0.623 nan 8.370 nan 0.000 0.486 42 S N 2.970 118.593 115.700 -0.128 0.000 2.374 42 S HA -0.264 4.212 4.470 0.011 0.000 0.227 42 S C 1.256 175.832 174.600 -0.040 0.000 1.037 42 S CA 1.344 59.574 58.200 0.050 0.000 1.024 42 S CB -0.255 63.086 63.200 0.234 0.000 0.861 42 S HN 0.513 nan 8.310 nan 0.000 0.456 43 D N 0.781 121.151 120.400 -0.049 0.000 2.309 43 D HA 0.016 4.663 4.640 0.011 0.000 0.212 43 D C 1.698 177.943 176.300 -0.093 0.000 0.968 43 D CA 0.811 54.780 54.000 -0.051 0.000 0.882 43 D CB -0.060 40.711 40.800 -0.048 0.000 0.918 43 D HN 0.392 nan 8.370 nan 0.000 0.503 44 V N -1.298 118.512 119.914 -0.174 0.000 2.492 44 V HA 0.250 4.377 4.120 0.011 0.000 0.241 44 V C 2.026 178.012 176.094 -0.181 0.000 1.041 44 V CA 1.127 63.320 62.300 -0.179 0.000 1.057 44 V CB -0.298 31.390 31.823 -0.225 0.000 0.711 44 V HN 0.329 nan 8.190 nan 0.000 0.468 45 G N 0.181 108.786 108.800 -0.325 0.000 2.176 45 G HA2 -0.199 3.768 3.960 0.011 0.000 0.232 45 G HA3 -0.199 3.768 3.960 0.011 0.000 0.232 45 G C -0.020 174.821 174.900 -0.098 0.000 0.986 45 G CA 0.260 45.269 45.100 -0.152 0.000 0.643 45 G HN 0.536 nan 8.290 nan 0.000 0.522 46 E N -1.074 118.960 120.200 -0.276 0.000 2.383 46 E HA 0.567 4.923 4.350 0.011 0.000 0.275 46 E C -0.902 175.658 176.600 -0.068 0.000 0.918 46 E CA -1.126 55.285 56.400 0.019 0.000 0.764 46 E CB 1.319 31.084 29.700 0.109 0.000 1.252 46 E HN 0.034 nan 8.360 nan 0.000 0.449 47 F N 1.767 121.842 119.950 0.208 0.000 2.543 47 F HA 0.186 4.713 4.527 0.001 0.000 0.375 47 F C 0.760 176.616 175.800 0.094 0.000 1.075 47 F CA 0.092 58.234 58.000 0.236 0.000 1.225 47 F CB 0.378 39.602 39.000 0.372 0.000 1.099 47 F HN -0.011 nan 8.300 nan 0.000 0.561 48 R N 2.351 122.969 120.500 0.197 0.000 2.513 48 R HA 0.613 4.960 4.340 0.011 0.000 0.301 48 R C -0.750 175.612 176.300 0.103 0.000 0.968 48 R CA -1.103 55.058 56.100 0.102 0.000 0.872 48 R CB 1.782 32.094 30.300 0.020 0.000 1.177 48 R HN 0.658 nan 8.270 nan 0.000 0.444 49 A N 2.510 125.370 122.820 0.067 0.000 2.366 49 A HA 0.302 4.629 4.320 0.011 0.000 0.272 49 A C 1.359 178.958 177.584 0.025 0.000 1.135 49 A CA -0.493 51.568 52.037 0.040 0.000 0.804 49 A CB 0.456 19.458 19.000 0.002 0.000 1.064 49 A HN 0.631 nan 8.150 nan 0.000 0.499 50 V N 1.209 121.136 119.914 0.022 0.000 2.535 50 V HA 0.094 4.221 4.120 0.011 0.000 0.246 50 V C 1.015 177.119 176.094 0.016 0.000 1.045 50 V CA 1.749 64.058 62.300 0.015 0.000 1.058 50 V CB -1.370 30.458 31.823 0.008 0.000 0.689 50 V HN 1.013 nan 8.190 nan 0.000 0.461 51 T N -2.775 111.788 114.554 0.015 0.000 2.942 51 T HA 0.430 4.786 4.350 0.011 0.000 0.289 51 T C 0.553 175.255 174.700 0.003 0.000 1.044 51 T CA -0.403 61.707 62.100 0.017 0.000 1.023 51 T CB 2.066 70.953 68.868 0.032 0.000 1.123 51 T HN 0.296 nan 8.240 nan 0.000 0.512 52 E N -0.097 120.103 120.200 0.001 0.000 2.478 52 E HA -0.025 4.332 4.350 0.011 0.000 0.198 52 E C 1.479 178.065 176.600 -0.024 0.000 1.046 52 E CA 0.279 56.672 56.400 -0.012 0.000 0.870 52 E CB -0.035 29.660 29.700 -0.009 0.000 0.818 52 E HN 0.473 nan 8.360 nan 0.000 0.527 53 L N -0.151 121.063 121.223 -0.016 0.000 2.270 53 L HA 0.081 4.427 4.340 0.011 0.000 0.210 53 L C 1.900 178.735 176.870 -0.059 0.000 1.104 53 L CA 1.335 56.157 54.840 -0.030 0.000 0.804 53 L CB -0.046 42.011 42.059 -0.003 0.000 0.937 53 L HN 0.003 nan 8.230 nan 0.000 0.450 54 G N -1.058 107.713 108.800 -0.049 0.000 3.284 54 G HA2 0.008 3.974 3.960 0.011 0.000 0.236 54 G HA3 0.008 3.974 3.960 0.011 0.000 0.236 54 G C 1.376 176.203 174.900 -0.122 0.000 1.158 54 G CA 0.186 45.236 45.100 -0.084 0.000 0.774 54 G HN 0.518 nan 8.290 nan 0.000 0.545 55 R N -0.136 120.303 120.500 -0.102 0.000 2.161 55 R HA 0.100 4.447 4.340 0.011 0.000 0.213 55 R C -0.713 175.490 176.300 -0.161 0.000 1.055 55 R CA 0.334 56.372 56.100 -0.103 0.000 0.996 55 R CB -1.199 29.064 30.300 -0.061 0.000 0.901 55 R HN 0.122 nan 8.270 nan 0.000 0.456 56 P HA -0.110 nan 4.420 nan 0.000 0.218 56 P C 0.308 177.398 177.300 -0.351 0.000 1.149 56 P CA 1.306 64.276 63.100 -0.217 0.000 0.817 56 P CB 0.018 31.596 31.700 -0.203 0.000 0.785 57 D N -0.484 119.590 120.400 -0.542 0.000 2.084 57 D HA -0.084 4.562 4.640 0.011 0.000 0.199 57 D C 2.090 177.768 176.300 -1.037 0.000 0.981 57 D CA 1.518 54.842 54.000 -1.126 0.000 0.841 57 D CB -0.909 39.012 40.800 -1.465 0.000 0.997 57 D HN -0.003 nan 8.370 nan 0.000 0.454 58 A N 1.349 123.853 122.820 -0.526 0.000 1.917 58 A HA -0.284 4.043 4.320 0.011 0.000 0.219 58 A C 2.099 179.598 177.584 -0.141 0.000 1.182 58 A CA 2.204 54.160 52.037 -0.135 0.000 0.633 58 A CB -0.796 18.252 19.000 0.079 0.000 0.819 58 A HN 0.345 nan 8.150 nan 0.000 0.448 59 E N -1.668 118.438 120.200 -0.157 0.000 2.033 59 E HA -0.278 4.079 4.350 0.011 0.000 0.199 59 E C 1.921 178.466 176.600 -0.092 0.000 1.011 59 E CA 1.868 58.215 56.400 -0.089 0.000 0.815 59 E CB -0.385 29.266 29.700 -0.083 0.000 0.755 59 E HN 0.698 nan 8.360 nan 0.000 0.451 60 Y N 0.171 120.292 120.300 -0.297 0.000 2.109 60 Y HA -0.221 4.333 4.550 0.006 0.000 0.285 60 Y C 1.938 177.737 175.900 -0.169 0.000 1.131 60 Y CA 1.845 59.795 58.100 -0.250 0.000 1.121 60 Y CB -0.686 37.578 38.460 -0.327 0.000 0.987 60 Y HN 0.225 nan 8.280 nan 0.000 0.495 61 W N 1.032 122.053 121.300 -0.465 0.000 2.359 61 W HA -0.224 4.447 4.660 0.018 0.000 0.275 61 W C 1.940 178.070 176.519 -0.648 0.000 1.217 61 W CA 1.148 58.023 57.345 -0.782 0.000 1.196 61 W CB -1.285 27.383 29.460 -1.320 0.000 1.129 61 W HN 0.266 nan 8.180 nan 0.000 0.566 62 N N -0.114 118.477 118.700 -0.182 0.000 2.300 62 N HA -0.121 4.626 4.740 0.011 0.000 0.179 62 N C 1.969 177.457 175.510 -0.035 0.000 1.016 62 N CA 1.767 54.837 53.050 0.032 0.000 0.876 62 N CB -0.551 38.004 38.487 0.112 0.000 0.979 62 N HN 0.140 nan 8.380 nan 0.000 0.432 63 S N 0.518 116.128 115.700 -0.150 0.000 2.368 63 S HA -0.046 4.431 4.470 0.011 0.000 0.224 63 S C 0.830 175.331 174.600 -0.164 0.000 1.029 63 S CA 0.548 58.666 58.200 -0.137 0.000 0.988 63 S CB -0.248 62.863 63.200 -0.150 0.000 0.838 63 S HN 0.108 nan 8.310 nan 0.000 0.462 64 Q N 1.915 121.536 119.800 -0.300 0.000 2.300 64 Q HA 0.276 4.623 4.340 0.011 0.000 0.262 64 Q C 0.668 176.618 176.000 -0.084 0.000 1.109 64 Q CA 0.017 55.689 55.803 -0.218 0.000 0.905 64 Q CB 0.772 29.326 28.738 -0.308 0.000 1.280 64 Q HN 0.389 nan 8.270 nan 0.000 0.426 65 K N 2.158 122.536 120.400 -0.037 0.000 2.155 65 K HA -0.118 4.208 4.320 0.011 0.000 0.203 65 K C 1.132 177.737 176.600 0.009 0.000 1.052 65 K CA 1.015 57.307 56.287 0.010 0.000 0.948 65 K CB 0.148 32.655 32.500 0.012 0.000 0.728 65 K HN 0.647 nan 8.250 nan 0.000 0.448 66 D N 1.266 121.657 120.400 -0.015 0.000 2.123 66 D HA -0.200 4.447 4.640 0.011 0.000 0.196 66 D C 2.071 178.355 176.300 -0.026 0.000 0.992 66 D CA 0.953 54.942 54.000 -0.019 0.000 0.833 66 D CB -0.572 40.214 40.800 -0.023 0.000 0.954 66 D HN 0.162 nan 8.370 nan 0.000 0.455 67 L N -0.173 121.028 121.223 -0.036 0.000 2.093 67 L HA -0.129 4.218 4.340 0.011 0.000 0.208 67 L C 2.787 179.685 176.870 0.045 0.000 1.085 67 L CA 0.355 55.171 54.840 -0.040 0.000 0.755 67 L CB -0.342 41.650 42.059 -0.113 0.000 0.904 67 L HN 0.074 nan 8.230 nan 0.000 0.435 68 L N 0.004 121.298 121.223 0.117 0.000 1.943 68 L HA -0.219 4.128 4.340 0.011 0.000 0.215 68 L C 2.734 179.623 176.870 0.033 0.000 1.074 68 L CA 1.917 56.870 54.840 0.189 0.000 0.759 68 L CB -1.166 41.032 42.059 0.231 0.000 0.888 68 L HN 0.342 nan 8.230 nan 0.000 0.433 69 E N -0.523 119.695 120.200 0.029 0.000 2.204 69 E HA -0.249 4.108 4.350 0.011 0.000 0.195 69 E C 1.936 178.501 176.600 -0.059 0.000 0.990 69 E CA 0.552 56.952 56.400 0.001 0.000 0.821 69 E CB -0.197 29.508 29.700 0.010 0.000 0.750 69 E HN 0.519 nan 8.360 nan 0.000 0.477 70 Q N 0.926 120.680 119.800 -0.076 0.000 2.045 70 Q HA -0.194 4.152 4.340 0.011 0.000 0.206 70 Q C 1.802 177.686 176.000 -0.192 0.000 0.991 70 Q CA 1.341 57.076 55.803 -0.113 0.000 0.851 70 Q CB 0.148 28.824 28.738 -0.103 0.000 0.911 70 Q HN 0.041 nan 8.270 nan 0.000 0.418 71 K N 0.259 120.486 120.400 -0.289 0.000 2.167 71 K HA -0.037 4.290 4.320 0.011 0.000 0.203 71 K C 2.143 178.491 176.600 -0.420 0.000 1.052 71 K CA 0.695 56.682 56.287 -0.500 0.000 0.956 71 K CB -0.155 31.721 32.500 -1.039 0.000 0.735 71 K HN 0.263 nan 8.250 nan 0.000 0.451 72 R N -0.165 120.185 120.500 -0.251 0.000 2.096 72 R HA -0.071 4.276 4.340 0.011 0.000 0.235 72 R C 2.221 178.523 176.300 0.004 0.000 1.127 72 R CA 1.325 57.440 56.100 0.024 0.000 0.968 72 R CB -0.408 29.958 30.300 0.110 0.000 0.861 72 R HN 0.207 nan 8.270 nan 0.000 0.440 73 G N 0.445 109.208 108.800 -0.062 0.000 2.744 73 G HA2 -0.164 3.802 3.960 0.011 0.000 0.211 73 G HA3 -0.164 3.802 3.960 0.011 0.000 0.211 73 G C 1.206 176.054 174.900 -0.088 0.000 1.143 73 G CA -0.201 44.868 45.100 -0.051 0.000 0.788 73 G HN 0.220 nan 8.290 nan 0.000 0.534 74 R N -0.192 120.183 120.500 -0.209 0.000 2.285 74 R HA 0.005 4.352 4.340 0.011 0.000 0.213 74 R C 2.203 178.399 176.300 -0.173 0.000 1.068 74 R CA 0.377 56.272 56.100 -0.342 0.000 1.004 74 R CB -0.119 29.616 30.300 -0.940 0.000 0.873 74 R HN 0.315 nan 8.270 nan 0.000 0.467 75 V N 0.966 120.856 119.914 -0.040 0.000 2.626 75 V HA -0.200 3.927 4.120 0.011 0.000 0.252 75 V C 1.389 177.531 176.094 0.079 0.000 1.067 75 V CA 1.737 64.082 62.300 0.076 0.000 1.081 75 V CB -0.223 31.674 31.823 0.123 0.000 0.686 75 V HN 0.320 nan 8.190 nan 0.000 0.468 76 D N -1.060 119.373 120.400 0.054 0.000 2.725 76 D HA -0.009 4.637 4.640 0.011 0.000 0.269 76 D C 1.734 178.077 176.300 0.071 0.000 1.018 76 D CA 0.267 54.307 54.000 0.067 0.000 0.956 76 D CB -0.179 40.647 40.800 0.044 0.000 1.141 76 D HN 0.275 nan 8.370 nan 0.000 0.478 77 N N 0.586 119.303 118.700 0.028 0.000 2.137 77 N HA -0.192 4.555 4.740 0.011 0.000 0.190 77 N C 1.517 177.099 175.510 0.119 0.000 1.017 77 N CA 1.300 54.357 53.050 0.012 0.000 0.859 77 N CB -0.048 38.420 38.487 -0.032 0.000 1.002 77 N HN 0.383 nan 8.380 nan 0.000 0.428 78 Y N -0.563 119.720 120.300 -0.027 0.000 2.736 78 Y HA 0.219 4.775 4.550 0.011 0.000 0.272 78 Y C 2.305 178.272 175.900 0.111 0.000 1.118 78 Y CA 0.015 58.134 58.100 0.031 0.000 1.248 78 Y CB -0.455 37.943 38.460 -0.103 0.000 1.437 78 Y HN -0.075 nan 8.280 nan 0.000 0.481 79 c N 1.952 120.577 118.600 0.042 0.000 2.491 79 c HA -0.090 4.487 4.570 0.011 0.000 0.283 79 c C 2.640 176.888 174.090 0.263 0.000 1.238 79 c CA 1.594 57.952 56.329 0.048 0.000 1.735 79 c CB -1.097 41.454 42.510 0.069 0.000 2.080 79 c HN 0.520 nan 8.230 nan 0.000 0.463 80 R N -0.366 120.283 120.500 0.248 0.000 2.127 80 R HA -0.162 4.185 4.340 0.011 0.000 0.238 80 R C 2.072 178.482 176.300 0.183 0.000 1.134 80 R CA 1.757 57.990 56.100 0.223 0.000 0.975 80 R CB -0.687 29.701 30.300 0.146 0.000 0.865 80 R HN 0.701 nan 8.270 nan 0.000 0.447 81 H N 1.562 120.670 119.070 0.064 0.000 2.253 81 H HA -0.075 4.487 4.556 0.011 0.000 0.296 81 H C 1.719 177.053 175.328 0.011 0.000 1.067 81 H CA 1.966 58.035 56.048 0.034 0.000 1.245 81 H CB -0.323 29.457 29.762 0.030 0.000 1.364 81 H HN 0.050 nan 8.280 nan 0.000 0.494 82 N N -0.325 118.280 118.700 -0.158 0.000 2.192 82 N HA -0.202 4.545 4.740 0.011 0.000 0.188 82 N C 1.806 177.197 175.510 -0.198 0.000 1.013 82 N CA 1.303 54.208 53.050 -0.241 0.000 0.863 82 N CB -0.713 37.651 38.487 -0.205 0.000 0.990 82 N HN 0.465 nan 8.380 nan 0.000 0.430 83 Y N 1.249 121.391 120.300 -0.263 0.000 2.089 83 Y HA -0.116 4.441 4.550 0.011 0.000 0.282 83 Y C 2.446 178.127 175.900 -0.366 0.000 1.139 83 Y CA 2.090 59.905 58.100 -0.474 0.000 1.123 83 Y CB -0.813 37.170 38.460 -0.795 0.000 0.980 83 Y HN 0.048 nan 8.280 nan 0.000 0.493 84 G N -0.969 107.765 108.800 -0.109 0.000 2.479 84 G HA2 -0.201 3.766 3.960 0.011 0.000 0.220 84 G HA3 -0.201 3.766 3.960 0.011 0.000 0.220 84 G C 1.554 176.325 174.900 -0.215 0.000 1.115 84 G CA 1.248 46.264 45.100 -0.140 0.000 0.757 84 G HN 0.396 nan 8.290 nan 0.000 0.560 85 V N 0.526 120.277 119.914 -0.271 0.000 2.488 85 V HA -0.083 4.043 4.120 0.011 0.000 0.246 85 V C 2.810 178.789 176.094 -0.192 0.000 1.046 85 V CA 1.694 63.862 62.300 -0.220 0.000 1.053 85 V CB 0.422 32.072 31.823 -0.290 0.000 0.679 85 V HN 0.408 nan 8.190 nan 0.000 0.458 86 V N -2.420 117.257 119.914 -0.395 0.000 3.644 86 V HA 0.159 4.286 4.120 0.011 0.000 0.267 86 V C 1.998 177.487 176.094 -1.008 0.000 1.277 86 V CA 1.111 62.905 62.300 -0.842 0.000 1.096 86 V CB 0.056 31.478 31.823 -0.668 0.000 0.828 86 V HN 0.538 nan 8.190 nan 0.000 0.446 87 E N 2.029 121.777 120.200 -0.753 0.000 2.169 87 E HA -0.262 4.095 4.350 0.011 0.000 0.202 87 E C 2.073 178.374 176.600 -0.498 0.000 1.016 87 E CA 2.307 58.275 56.400 -0.719 0.000 0.817 87 E CB -0.145 29.149 29.700 -0.677 0.000 0.736 87 E HN 0.812 nan 8.360 nan 0.000 0.462 88 S N 0.789 116.247 115.700 -0.403 0.000 2.398 88 S HA -0.232 4.244 4.470 0.011 0.000 0.220 88 S C 1.736 176.226 174.600 -0.183 0.000 1.038 88 S CA 1.860 59.938 58.200 -0.203 0.000 1.080 88 S CB -0.957 62.221 63.200 -0.037 0.000 1.039 88 S HN 0.569 nan 8.310 nan 0.000 0.419 89 F N 2.741 122.583 119.950 -0.181 0.000 2.802 89 F HA 0.244 4.778 4.527 0.011 0.000 0.300 89 F C 1.851 177.496 175.800 -0.258 0.000 1.168 89 F CA 0.651 58.513 58.000 -0.230 0.000 1.433 89 F CB -1.282 37.544 39.000 -0.289 0.000 1.115 89 F HN 0.371 nan 8.300 nan 0.000 0.582 90 T N -3.272 111.002 114.554 -0.467 0.000 3.393 90 T HA 0.104 4.460 4.350 0.011 0.000 0.231 90 T C 1.627 176.328 174.700 0.001 0.000 0.983 90 T CA 0.790 62.793 62.100 -0.162 0.000 1.272 90 T CB -0.891 67.866 68.868 -0.185 0.000 1.214 90 T HN -0.018 nan 8.240 nan 0.000 0.368 91 V N 2.250 122.069 119.914 -0.159 0.000 2.453 91 V HA -0.102 4.025 4.120 0.011 0.000 0.252 91 V C 2.221 178.310 176.094 -0.007 0.000 1.068 91 V CA 1.718 63.962 62.300 -0.092 0.000 1.070 91 V CB -0.834 30.810 31.823 -0.299 0.000 0.664 91 V HN 0.539 nan 8.190 nan 0.000 0.461 92 Q N -0.531 119.243 119.800 -0.042 0.000 2.188 92 Q HA 0.209 4.556 4.340 0.011 0.000 0.212 92 Q C 0.827 176.867 176.000 0.066 0.000 0.846 92 Q CA -0.118 55.692 55.803 0.011 0.000 0.989 92 Q CB 0.290 29.009 28.738 -0.033 0.000 1.114 92 Q HN 0.623 nan 8.270 nan 0.000 0.488 93 R N 1.309 121.880 120.500 0.119 0.000 2.389 93 R HA 0.174 4.520 4.340 0.011 0.000 0.295 93 R C -0.620 175.858 176.300 0.296 0.000 1.075 93 R CA 0.060 56.247 56.100 0.145 0.000 1.005 93 R CB 0.566 30.891 30.300 0.041 0.000 0.987 93 R HN -0.208 nan 8.270 nan 0.000 0.452 94 R N 3.812 124.459 120.500 0.246 0.000 2.515 94 R HA 0.360 4.707 4.340 0.011 0.000 0.291 94 R C -1.571 174.903 176.300 0.289 0.000 1.046 94 R CA -0.787 55.506 56.100 0.322 0.000 0.914 94 R CB 2.027 32.473 30.300 0.243 0.000 1.191 94 R HN 0.369 nan 8.270 nan 0.000 0.435 95 V N 3.103 123.239 119.914 0.370 0.000 2.588 95 V HA 0.263 4.390 4.120 0.011 0.000 0.304 95 V C -0.254 176.017 176.094 0.296 0.000 1.042 95 V CA -1.022 61.442 62.300 0.273 0.000 0.877 95 V CB 1.928 33.893 31.823 0.236 0.000 0.996 95 V HN 0.618 nan 8.190 nan 0.000 0.425 96 H N 6.280 125.405 119.070 0.092 0.000 3.107 96 H HA 0.175 4.738 4.556 0.011 0.000 0.301 96 H C -2.129 173.220 175.328 0.035 0.000 0.981 96 H CA -0.997 55.079 56.048 0.048 0.000 1.443 96 H CB 0.526 30.316 29.762 0.046 0.000 1.479 96 H HN 0.421 nan 8.280 nan 0.000 0.564 97 P HA 0.139 nan 4.420 nan 0.000 0.278 97 P C -0.571 176.741 177.300 0.019 0.000 1.238 97 P CA -0.572 62.541 63.100 0.022 0.000 0.794 97 P CB 1.190 32.753 31.700 -0.229 0.000 0.955 98 K N 2.474 122.920 120.400 0.077 0.000 2.449 98 K HA 0.348 4.675 4.320 0.011 0.000 0.257 98 K C -1.086 175.542 176.600 0.047 0.000 0.989 98 K CA -0.703 55.618 56.287 0.057 0.000 0.916 98 K CB 0.801 33.349 32.500 0.078 0.000 1.136 98 K HN 0.165 nan 8.250 nan 0.000 0.439 99 V N 3.253 123.173 119.914 0.010 0.000 2.546 99 V HA 0.330 4.456 4.120 0.011 0.000 0.284 99 V C -0.151 175.973 176.094 0.050 0.000 1.050 99 V CA -0.319 61.981 62.300 0.001 0.000 0.981 99 V CB 1.463 33.258 31.823 -0.047 0.000 0.990 99 V HN 0.835 nan 8.190 nan 0.000 0.474 100 T N 3.638 118.246 114.554 0.089 0.000 3.186 100 T HA 0.317 4.674 4.350 0.011 0.000 0.320 100 T C -0.550 174.307 174.700 0.261 0.000 0.955 100 T CA -0.340 61.864 62.100 0.175 0.000 1.030 100 T CB 1.306 70.282 68.868 0.181 0.000 1.013 100 T HN 0.327 nan 8.240 nan 0.000 0.454 101 V N 5.432 125.481 119.914 0.226 0.000 2.498 101 V HA 0.680 4.807 4.120 0.011 0.000 0.279 101 V C -0.610 175.643 176.094 0.265 0.000 1.048 101 V CA -0.359 62.042 62.300 0.168 0.000 0.967 101 V CB 0.116 32.056 31.823 0.195 0.000 0.988 101 V HN 0.884 nan 8.190 nan 0.000 0.473 102 Y N 4.167 124.414 120.300 -0.087 0.000 2.521 102 Y HA 0.675 5.231 4.550 0.011 0.000 0.328 102 Y C -3.187 172.565 175.900 -0.247 0.000 1.151 102 Y CA -3.027 55.010 58.100 -0.104 0.000 1.054 102 Y CB 1.607 40.087 38.460 0.034 0.000 1.338 102 Y HN 0.426 nan 8.280 nan 0.000 0.453 103 P HA 0.109 nan 4.420 nan 0.000 0.281 103 P C 0.310 177.597 177.300 -0.021 0.000 1.252 103 P CA -0.066 62.886 63.100 -0.247 0.000 0.778 103 P CB 1.868 33.487 31.700 -0.135 0.000 0.895 104 S N 2.512 118.143 115.700 -0.114 0.000 2.481 104 S HA -0.008 4.469 4.470 0.011 0.000 0.231 104 S C 0.657 175.252 174.600 -0.008 0.000 0.996 104 S CA 0.661 58.853 58.200 -0.014 0.000 0.942 104 S CB -0.283 62.867 63.200 -0.083 0.000 0.768 104 S HN 0.452 nan 8.310 nan 0.000 0.520 105 K N 1.689 122.062 120.400 -0.046 0.000 2.468 105 K HA 0.301 4.628 4.320 0.011 0.000 0.252 105 K C -1.106 175.497 176.600 0.004 0.000 0.932 105 K CA -0.357 55.910 56.287 -0.033 0.000 0.794 105 K CB 1.956 34.397 32.500 -0.098 0.000 1.241 105 K HN 0.189 nan 8.250 nan 0.000 0.428 106 T N 0.506 115.080 114.554 0.033 0.000 3.781 106 T HA 0.154 4.510 4.350 0.011 0.000 0.286 106 T C 0.124 174.858 174.700 0.056 0.000 1.277 106 T CA -0.525 61.611 62.100 0.060 0.000 1.136 106 T CB -0.201 68.702 68.868 0.059 0.000 1.202 106 T HN 0.377 nan 8.240 nan 0.000 0.884 107 Q N 1.894 121.729 119.800 0.059 0.000 2.199 107 Q HA 0.412 4.759 4.340 0.011 0.000 0.232 107 Q C -2.034 174.026 176.000 0.100 0.000 0.969 107 Q CA -2.085 53.770 55.803 0.088 0.000 0.925 107 Q CB 0.241 29.026 28.738 0.078 0.000 1.198 107 Q HN 0.368 nan 8.270 nan 0.000 0.494 108 P HA -0.079 nan 4.420 nan 0.000 0.274 108 P C 0.600 177.947 177.300 0.079 0.000 1.264 108 P CA -0.111 63.029 63.100 0.066 0.000 0.795 108 P CB 0.306 32.014 31.700 0.014 0.000 1.064 109 L N -2.224 119.032 121.223 0.055 0.000 2.137 109 L HA -0.160 4.186 4.340 0.011 0.000 0.213 109 L C 0.282 177.201 176.870 0.082 0.000 1.085 109 L CA 1.696 56.571 54.840 0.060 0.000 0.760 109 L CB -0.630 41.452 42.059 0.038 0.000 0.893 109 L HN 0.314 nan 8.230 nan 0.000 0.434 110 Q N -0.594 119.258 119.800 0.088 0.000 2.334 110 Q HA 0.455 4.801 4.340 0.011 0.000 0.249 110 Q C -1.558 174.551 176.000 0.182 0.000 0.909 110 Q CA -0.445 55.427 55.803 0.115 0.000 0.823 110 Q CB 1.620 30.410 28.738 0.086 0.000 1.353 110 Q HN 0.337 nan 8.270 nan 0.000 0.433 111 H N -0.355 118.759 119.070 0.073 0.000 2.917 111 H HA 0.147 4.709 4.556 0.011 0.000 0.299 111 H C -1.252 174.163 175.328 0.145 0.000 1.418 111 H CA -0.998 55.125 56.048 0.125 0.000 1.138 111 H CB 0.904 30.758 29.762 0.154 0.000 1.830 111 H HN 0.710 nan 8.280 nan 0.000 0.514 112 H N 0.715 119.608 119.070 -0.296 0.000 3.412 112 H HA 0.223 4.786 4.556 0.011 0.000 0.240 112 H C -0.459 174.743 175.328 -0.209 0.000 1.213 112 H CA -0.156 55.740 56.048 -0.254 0.000 1.497 112 H CB -0.344 29.230 29.762 -0.314 0.000 1.619 112 H HN 0.258 nan 8.280 nan 0.000 0.508 113 N N 3.624 122.219 118.700 -0.176 0.000 2.384 113 N HA 0.336 5.083 4.740 0.011 0.000 0.301 113 N C -1.364 173.977 175.510 -0.281 0.000 1.133 113 N CA -0.855 52.044 53.050 -0.251 0.000 0.853 113 N CB 1.374 39.735 38.487 -0.209 0.000 1.241 113 N HN 0.562 nan 8.380 nan 0.000 0.502 114 L N 2.977 124.022 121.223 -0.297 0.000 2.298 114 L HA 0.439 4.786 4.340 0.011 0.000 0.284 114 L C -0.807 175.834 176.870 -0.383 0.000 1.013 114 L CA -0.696 53.964 54.840 -0.300 0.000 0.824 114 L CB 1.087 43.014 42.059 -0.220 0.000 1.221 114 L HN 0.449 nan 8.230 nan 0.000 0.418 115 L N 5.209 126.143 121.223 -0.483 0.000 2.270 115 L HA 0.323 4.669 4.340 0.011 0.000 0.286 115 L C -0.319 176.380 176.870 -0.285 0.000 1.059 115 L CA -0.665 53.839 54.840 -0.560 0.000 0.839 115 L CB 1.315 42.858 42.059 -0.862 0.000 1.221 115 L HN 0.300 nan 8.230 nan 0.000 0.431 116 V N 2.405 122.038 119.914 -0.469 0.000 2.470 116 V HA 0.011 4.137 4.120 0.011 0.000 0.276 116 V C 0.296 176.114 176.094 -0.460 0.000 1.040 116 V CA -0.386 61.603 62.300 -0.517 0.000 1.008 116 V CB 1.266 32.495 31.823 -0.990 0.000 0.990 116 V HN 0.840 nan 8.190 nan 0.000 0.477 117 c N 6.566 125.077 118.600 -0.148 0.000 2.301 117 c HA 0.543 5.120 4.570 0.011 0.000 0.313 117 c C 0.820 174.857 174.090 -0.088 0.000 1.121 117 c CA -0.710 55.525 56.329 -0.158 0.000 1.507 117 c CB -0.664 41.596 42.510 -0.416 0.000 1.975 117 c HN 0.976 nan 8.230 nan 0.000 0.425 118 S N 5.021 120.749 115.700 0.045 0.000 2.400 118 S HA 0.510 4.987 4.470 0.011 0.000 0.295 118 S C -0.436 174.221 174.600 0.094 0.000 1.113 118 S CA -0.504 57.767 58.200 0.118 0.000 1.064 118 S CB 0.696 64.053 63.200 0.262 0.000 0.990 118 S HN 0.615 nan 8.310 nan 0.000 0.502 119 V N 3.731 123.690 119.914 0.075 0.000 2.385 119 V HA 0.580 4.707 4.120 0.011 0.000 0.269 119 V C 0.465 176.757 176.094 0.330 0.000 1.043 119 V CA -0.232 62.121 62.300 0.088 0.000 0.906 119 V CB 0.713 32.480 31.823 -0.092 0.000 0.995 119 V HN 0.959 nan 8.190 nan 0.000 0.467 120 S N 3.243 119.120 115.700 0.294 0.000 2.667 120 S HA 0.765 5.241 4.470 0.011 0.000 0.292 120 S C 1.007 175.767 174.600 0.266 0.000 1.126 120 S CA 0.495 58.861 58.200 0.277 0.000 0.881 120 S CB 1.698 64.982 63.200 0.141 0.000 1.132 120 S HN 1.628 nan 8.310 nan 0.000 0.492 121 G N 1.197 110.052 108.800 0.092 0.000 2.328 121 G HA2 -0.285 3.681 3.960 0.011 0.000 0.256 121 G HA3 -0.285 3.681 3.960 0.011 0.000 0.256 121 G C 0.265 175.219 174.900 0.090 0.000 1.014 121 G CA 0.718 45.858 45.100 0.067 0.000 0.620 121 G HN 1.345 nan 8.290 nan 0.000 0.530 122 F N -0.687 119.279 119.950 0.027 0.000 2.640 122 F HA 0.590 5.124 4.527 0.011 0.000 0.329 122 F C 0.134 176.135 175.800 0.334 0.000 1.224 122 F CA -1.002 56.980 58.000 -0.029 0.000 1.373 122 F CB -0.003 38.712 39.000 -0.476 0.000 1.129 122 F HN 0.415 nan 8.300 nan 0.000 0.610 123 Y N 1.197 121.796 120.300 0.498 0.000 2.380 123 Y HA 0.283 4.839 4.550 0.011 0.000 0.320 123 Y C -2.756 173.506 175.900 0.604 0.000 1.272 123 Y CA -2.219 56.218 58.100 0.561 0.000 1.165 123 Y CB 1.362 40.008 38.460 0.310 0.000 1.319 123 Y HN 0.539 nan 8.280 nan 0.000 0.443 124 P HA 0.126 nan 4.420 nan 0.000 0.285 124 P C 0.483 177.777 177.300 -0.010 0.000 1.282 124 P CA 0.902 63.921 63.100 -0.135 0.000 0.778 124 P CB 0.815 32.467 31.700 -0.080 0.000 1.222 125 G N -0.736 107.756 108.800 -0.514 0.000 2.430 125 G HA2 -0.087 3.879 3.960 0.011 0.000 0.216 125 G HA3 -0.087 3.879 3.960 0.011 0.000 0.216 125 G C 0.453 175.191 174.900 -0.270 0.000 1.146 125 G CA 0.162 44.718 45.100 -0.906 0.000 0.793 125 G HN 0.518 nan 8.290 nan 0.000 0.537 126 S N 0.317 115.880 115.700 -0.228 0.000 2.575 126 S HA 0.354 4.831 4.470 0.011 0.000 0.295 126 S C -0.197 174.287 174.600 -0.193 0.000 1.267 126 S CA 0.389 58.478 58.200 -0.185 0.000 1.074 126 S CB 0.566 63.660 63.200 -0.176 0.000 0.829 126 S HN 0.366 nan 8.310 nan 0.000 0.497 127 I N 1.736 122.220 120.570 -0.143 0.000 3.033 127 I HA 0.348 4.525 4.170 0.011 0.000 0.306 127 I C -1.772 174.264 176.117 -0.135 0.000 1.473 127 I CA -0.626 60.587 61.300 -0.144 0.000 0.951 127 I CB 2.017 39.899 38.000 -0.197 0.000 1.338 127 I HN 0.530 nan 8.210 nan 0.000 0.518 128 E N 3.215 123.334 120.200 -0.135 0.000 2.275 128 E HA 0.578 4.935 4.350 0.011 0.000 0.270 128 E C -1.665 174.855 176.600 -0.135 0.000 0.882 128 E CA -0.707 55.627 56.400 -0.110 0.000 0.758 128 E CB 2.985 32.642 29.700 -0.071 0.000 1.195 128 E HN 0.260 nan 8.360 nan 0.000 0.419 129 V N 3.176 123.005 119.914 -0.143 0.000 2.439 129 V HA 0.347 4.474 4.120 0.011 0.000 0.277 129 V C -0.413 175.563 176.094 -0.198 0.000 1.008 129 V CA -0.781 61.405 62.300 -0.189 0.000 0.846 129 V CB 0.870 32.556 31.823 -0.229 0.000 1.031 129 V HN 0.555 nan 8.190 nan 0.000 0.441 130 R N 2.561 122.971 120.500 -0.148 0.000 2.428 130 R HA 0.503 4.850 4.340 0.011 0.000 0.294 130 R C -1.136 174.973 176.300 -0.319 0.000 1.000 130 R CA -0.360 55.600 56.100 -0.233 0.000 0.960 130 R CB 1.987 32.155 30.300 -0.220 0.000 1.076 130 R HN 0.618 nan 8.270 nan 0.000 0.475 131 W N 2.464 123.481 121.300 -0.473 0.000 2.496 131 W HA 0.421 5.087 4.660 0.011 0.000 0.327 131 W C -0.745 175.409 176.519 -0.609 0.000 1.086 131 W CA -0.414 56.751 57.345 -0.300 0.000 1.222 131 W CB 1.058 30.425 29.460 -0.155 0.000 1.304 131 W HN 0.381 nan 8.180 nan 0.000 0.547 132 F N 1.849 122.119 119.950 0.534 0.000 2.626 132 F HA 0.557 5.091 4.527 0.011 0.000 0.311 132 F C -0.362 175.512 175.800 0.124 0.000 1.088 132 F CA -1.411 56.728 58.000 0.232 0.000 0.949 132 F CB 2.037 41.130 39.000 0.155 0.000 1.322 132 F HN 0.092 nan 8.300 nan 0.000 0.461 133 R N 1.348 121.932 120.500 0.139 0.000 2.515 133 R HA 0.355 4.702 4.340 0.011 0.000 0.291 133 R C -0.646 175.593 176.300 -0.101 0.000 1.046 133 R CA -0.522 55.454 56.100 -0.206 0.000 0.914 133 R CB 0.840 30.901 30.300 -0.398 0.000 1.191 133 R HN 0.786 nan 8.270 nan 0.000 0.435 134 N N 2.360 120.994 118.700 -0.110 0.000 2.661 134 N HA -0.252 4.495 4.740 0.011 0.000 0.249 134 N C 0.656 176.164 175.510 -0.003 0.000 1.142 134 N CA 1.896 54.915 53.050 -0.052 0.000 0.727 134 N CB -0.953 37.493 38.487 -0.070 0.000 1.099 134 N HN 1.060 nan 8.380 nan 0.000 0.558 135 G N -1.355 107.469 108.800 0.040 0.000 2.307 135 G HA2 -0.285 3.682 3.960 0.011 0.000 0.210 135 G HA3 -0.285 3.682 3.960 0.011 0.000 0.210 135 G C -0.187 174.794 174.900 0.135 0.000 1.005 135 G CA 0.216 45.347 45.100 0.053 0.000 0.634 135 G HN 0.778 nan 8.290 nan 0.000 0.496 136 Q N 0.924 120.797 119.800 0.122 0.000 2.261 136 Q HA 0.622 4.969 4.340 0.011 0.000 0.252 136 Q C -0.150 175.961 176.000 0.186 0.000 0.915 136 Q CA -0.437 55.442 55.803 0.128 0.000 0.915 136 Q CB 1.550 30.316 28.738 0.047 0.000 1.204 136 Q HN 0.359 nan 8.270 nan 0.000 0.421 137 E N 3.039 123.330 120.200 0.152 0.000 1.858 137 E HA -0.039 4.317 4.350 0.011 0.000 0.267 137 E C -0.609 175.930 176.600 -0.102 0.000 1.215 137 E CA -0.079 56.281 56.400 -0.067 0.000 0.952 137 E CB 0.338 29.972 29.700 -0.109 0.000 1.058 137 E HN 0.516 nan 8.360 nan 0.000 0.407 138 E N 4.127 124.277 120.200 -0.084 0.000 1.909 138 E HA -0.087 4.269 4.350 0.011 0.000 0.253 138 E C 0.356 176.917 176.600 -0.065 0.000 1.268 138 E CA 0.358 56.721 56.400 -0.062 0.000 0.999 138 E CB 0.473 30.133 29.700 -0.066 0.000 1.072 138 E HN 0.476 nan 8.360 nan 0.000 0.428 139 K N 0.456 120.821 120.400 -0.060 0.000 2.137 139 K HA -0.027 4.299 4.320 0.011 0.000 0.202 139 K C 1.798 178.377 176.600 -0.036 0.000 1.052 139 K CA 0.855 57.113 56.287 -0.048 0.000 0.961 139 K CB 0.138 32.611 32.500 -0.044 0.000 0.741 139 K HN 0.211 nan 8.250 nan 0.000 0.452 140 T N 0.432 114.965 114.554 -0.037 0.000 2.969 140 T HA -0.112 4.245 4.350 0.011 0.000 0.271 140 T C 1.265 175.941 174.700 -0.038 0.000 1.127 140 T CA 1.335 63.414 62.100 -0.033 0.000 1.102 140 T CB -0.124 68.726 68.868 -0.031 0.000 0.855 140 T HN 0.458 nan 8.240 nan 0.000 0.536 141 G N 0.822 109.592 108.800 -0.049 0.000 5.252 141 G HA2 0.458 4.425 3.960 0.011 0.000 0.214 141 G HA3 0.458 4.425 3.960 0.011 0.000 0.214 141 G C -0.344 174.521 174.900 -0.058 0.000 0.817 141 G CA -0.606 44.459 45.100 -0.058 0.000 0.715 141 G HN 0.338 nan 8.290 nan 0.000 0.480 142 V N 0.451 120.356 119.914 -0.015 0.000 2.732 142 V HA 0.529 4.655 4.120 0.011 0.000 0.297 142 V C 0.216 176.320 176.094 0.016 0.000 1.060 142 V CA -0.549 61.775 62.300 0.039 0.000 1.038 142 V CB 1.802 33.680 31.823 0.091 0.000 1.003 142 V HN 0.067 nan 8.190 nan 0.000 0.481 143 V N 2.896 122.826 119.914 0.027 0.000 2.467 143 V HA 0.248 4.374 4.120 0.011 0.000 0.260 143 V C 0.217 176.320 176.094 0.016 0.000 0.963 143 V CA -0.094 62.210 62.300 0.006 0.000 0.856 143 V CB 0.958 32.771 31.823 -0.016 0.000 1.087 143 V HN 0.939 nan 8.190 nan 0.000 0.467 144 S N 1.984 117.695 115.700 0.018 0.000 2.614 144 S HA 0.304 4.781 4.470 0.011 0.000 0.265 144 S C 1.492 176.100 174.600 0.013 0.000 1.303 144 S CA 0.523 58.732 58.200 0.015 0.000 1.000 144 S CB 1.493 64.697 63.200 0.006 0.000 0.935 144 S HN 0.891 nan 8.310 nan 0.000 0.551 145 T N 0.078 114.644 114.554 0.020 0.000 3.014 145 T HA 0.518 4.874 4.350 0.011 0.000 0.250 145 T C 1.110 175.825 174.700 0.025 0.000 1.060 145 T CA 0.559 62.674 62.100 0.024 0.000 1.040 145 T CB -0.641 68.248 68.868 0.036 0.000 0.971 145 T HN 1.640 nan 8.240 nan 0.000 0.497 146 G N 1.389 110.204 108.800 0.024 0.000 2.757 146 G HA2 -0.083 3.884 3.960 0.011 0.000 0.638 146 G HA3 -0.083 3.884 3.960 0.011 0.000 0.638 146 G C -0.700 174.219 174.900 0.032 0.000 1.344 146 G CA -0.658 44.452 45.100 0.016 0.000 0.855 146 G HN 0.594 nan 8.290 nan 0.000 0.537 147 L N -0.245 120.979 121.223 0.001 0.000 2.483 147 L HA 0.447 4.793 4.340 0.011 0.000 0.276 147 L C 0.727 177.614 176.870 0.029 0.000 1.213 147 L CA 0.288 55.114 54.840 -0.024 0.000 0.843 147 L CB 0.306 42.246 42.059 -0.198 0.000 1.107 147 L HN 0.457 nan 8.230 nan 0.000 0.487 148 I N 1.857 122.469 120.570 0.071 0.000 2.529 148 I HA 0.170 4.347 4.170 0.011 0.000 0.284 148 I C -0.626 175.579 176.117 0.145 0.000 1.088 148 I CA -0.651 60.713 61.300 0.106 0.000 1.062 148 I CB 1.458 39.504 38.000 0.076 0.000 1.218 148 I HN 0.521 nan 8.210 nan 0.000 0.442 149 H N 4.744 123.900 119.070 0.143 0.000 2.886 149 H HA 0.119 4.682 4.556 0.012 0.000 0.329 149 H C 0.674 175.960 175.328 -0.070 0.000 1.044 149 H CA 0.557 56.617 56.048 0.020 0.000 1.456 149 H CB 0.728 30.485 29.762 -0.008 0.000 1.464 149 H HN 0.423 nan 8.280 nan 0.000 0.573 150 N N 2.261 120.937 118.700 -0.040 0.000 2.280 150 N HA 0.078 4.825 4.740 0.011 0.000 0.192 150 N C 1.510 177.006 175.510 -0.024 0.000 1.109 150 N CA 0.708 53.739 53.050 -0.031 0.000 0.855 150 N CB 0.989 39.441 38.487 -0.059 0.000 0.974 150 N HN 0.912 nan 8.380 nan 0.000 0.482 151 G N 1.284 110.062 108.800 -0.035 0.000 2.320 151 G HA2 -0.312 3.655 3.960 0.011 0.000 0.242 151 G HA3 -0.312 3.655 3.960 0.011 0.000 0.242 151 G C 0.256 175.149 174.900 -0.012 0.000 1.033 151 G CA 0.583 45.657 45.100 -0.044 0.000 0.620 151 G HN 0.528 nan 8.290 nan 0.000 0.517 152 D N -1.108 119.299 120.400 0.013 0.000 2.706 152 D HA 0.317 4.963 4.640 0.011 0.000 0.236 152 D C 0.687 177.102 176.300 0.192 0.000 1.231 152 D CA -0.868 53.195 54.000 0.105 0.000 0.828 152 D CB -0.896 39.936 40.800 0.053 0.000 1.015 152 D HN 0.679 nan 8.370 nan 0.000 0.484 153 W N 0.160 121.388 121.300 -0.120 0.000 4.141 153 W HA -0.236 4.431 4.660 0.012 0.000 0.336 153 W C -0.143 176.263 176.519 -0.189 0.000 1.258 153 W CA 1.024 58.257 57.345 -0.187 0.000 0.747 153 W CB -2.559 26.733 29.460 -0.280 0.000 2.338 153 W HN 0.358 nan 8.180 nan 0.000 1.410 154 T N -3.093 111.362 114.554 -0.164 0.000 2.933 154 T HA 0.746 5.103 4.350 0.011 0.000 0.305 154 T C -0.303 174.070 174.700 -0.545 0.000 1.092 154 T CA -0.997 60.963 62.100 -0.233 0.000 1.008 154 T CB 1.775 70.601 68.868 -0.070 0.000 1.102 154 T HN -0.069 nan 8.240 nan 0.000 0.469 155 F N 1.126 120.793 119.950 -0.471 0.000 2.452 155 F HA 0.784 5.317 4.527 0.010 0.000 0.353 155 F C 0.779 176.113 175.800 -0.778 0.000 1.089 155 F CA -0.669 56.899 58.000 -0.720 0.000 1.080 155 F CB 1.052 39.428 39.000 -1.040 0.000 1.399 155 F HN 0.929 nan 8.300 nan 0.000 0.492 156 Q N -1.051 118.589 119.800 -0.268 0.000 2.687 156 Q HA 0.612 4.958 4.340 0.011 0.000 0.295 156 Q C -1.750 174.396 176.000 0.243 0.000 0.920 156 Q CA -1.029 54.815 55.803 0.068 0.000 0.766 156 Q CB 2.296 31.073 28.738 0.066 0.000 1.467 156 Q HN 0.642 nan 8.270 nan 0.000 0.415 157 T N 0.722 115.446 114.554 0.284 0.000 3.225 157 T HA 0.448 4.804 4.350 0.011 0.000 0.356 157 T C -2.223 172.541 174.700 0.107 0.000 1.460 157 T CA -0.485 61.723 62.100 0.181 0.000 1.126 157 T CB 1.173 70.159 68.868 0.197 0.000 1.321 157 T HN 0.446 nan 8.240 nan 0.000 0.478 158 L N 5.335 126.598 121.223 0.067 0.000 2.313 158 L HA 0.477 4.823 4.340 0.011 0.000 0.273 158 L C 0.234 177.112 176.870 0.013 0.000 1.028 158 L CA -0.658 54.204 54.840 0.036 0.000 0.871 158 L CB 1.090 43.176 42.059 0.046 0.000 1.242 158 L HN 0.576 nan 8.230 nan 0.000 0.434 159 V N 1.397 121.306 119.914 -0.008 0.000 2.270 159 V HA 0.515 4.642 4.120 0.011 0.000 0.263 159 V C 0.588 176.780 176.094 0.163 0.000 1.066 159 V CA -0.588 61.727 62.300 0.025 0.000 0.857 159 V CB 0.227 32.023 31.823 -0.044 0.000 1.099 159 V HN 0.640 nan 8.190 nan 0.000 0.476 160 M N 4.493 124.169 119.600 0.127 0.000 2.198 160 M HA 0.466 4.953 4.480 0.011 0.000 0.315 160 M C -0.285 176.084 176.300 0.115 0.000 1.134 160 M CA 0.005 55.373 55.300 0.114 0.000 1.171 160 M CB 1.294 33.870 32.600 -0.040 0.000 1.413 160 M HN 0.581 nan 8.290 nan 0.000 0.467 161 L N 2.383 123.496 121.223 -0.183 0.000 2.415 161 L HA 0.332 4.679 4.340 0.011 0.000 0.268 161 L C -0.682 175.945 176.870 -0.405 0.000 0.984 161 L CA -0.508 54.033 54.840 -0.497 0.000 0.853 161 L CB 1.307 42.538 42.059 -1.379 0.000 1.215 161 L HN 0.757 nan 8.230 nan 0.000 0.419 162 E N 3.071 123.122 120.200 -0.249 0.000 2.029 162 E HA 0.284 4.641 4.350 0.011 0.000 0.276 162 E C -1.106 175.382 176.600 -0.187 0.000 1.163 162 E CA -0.267 56.013 56.400 -0.199 0.000 0.909 162 E CB 0.384 30.010 29.700 -0.123 0.000 1.046 162 E HN 0.387 nan 8.360 nan 0.000 0.406 163 T N 1.877 116.298 114.554 -0.221 0.000 2.993 163 T HA 0.172 4.529 4.350 0.011 0.000 0.312 163 T C -0.366 174.268 174.700 -0.109 0.000 1.115 163 T CA -0.833 61.190 62.100 -0.128 0.000 1.027 163 T CB 1.602 70.440 68.868 -0.050 0.000 1.116 163 T HN 0.283 nan 8.240 nan 0.000 0.464 164 V N 4.402 124.314 119.914 -0.003 0.000 2.352 164 V HA 0.221 4.348 4.120 0.011 0.000 0.253 164 V C -2.170 173.985 176.094 0.101 0.000 1.083 164 V CA -1.506 60.819 62.300 0.042 0.000 0.993 164 V CB -0.213 31.654 31.823 0.075 0.000 1.111 164 V HN 0.673 nan 8.190 nan 0.000 0.490 165 P HA 0.166 nan 4.420 nan 0.000 0.265 165 P C -0.092 177.330 177.300 0.202 0.000 1.222 165 P CA -0.115 63.112 63.100 0.210 0.000 0.767 165 P CB 0.339 32.133 31.700 0.158 0.000 0.801 166 R N 2.715 123.343 120.500 0.214 0.000 2.340 166 R HA 0.214 4.560 4.340 0.011 0.000 0.300 166 R C 0.013 176.390 176.300 0.128 0.000 1.069 166 R CA -0.151 56.029 56.100 0.133 0.000 0.984 166 R CB 0.274 30.632 30.300 0.096 0.000 1.003 166 R HN 0.359 nan 8.270 nan 0.000 0.459 167 S N 2.983 118.737 115.700 0.089 0.000 3.911 167 S HA 0.149 4.626 4.470 0.011 0.000 0.188 167 S C 0.511 175.141 174.600 0.050 0.000 1.147 167 S CA 0.578 58.818 58.200 0.066 0.000 0.961 167 S CB 0.250 63.478 63.200 0.046 0.000 1.582 167 S HN 0.867 nan 8.310 nan 0.000 0.458 168 G N 1.920 110.756 108.800 0.061 0.000 4.398 168 G HA2 0.121 4.088 3.960 0.011 0.000 0.224 168 G HA3 0.121 4.088 3.960 0.011 0.000 0.224 168 G C -0.652 174.274 174.900 0.044 0.000 0.991 168 G CA -0.652 44.472 45.100 0.039 0.000 1.262 168 G HN 0.577 nan 8.290 nan 0.000 0.704 169 E N -0.632 119.616 120.200 0.080 0.000 2.413 169 E HA 0.730 5.087 4.350 0.011 0.000 0.277 169 E C -1.353 175.327 176.600 0.133 0.000 0.958 169 E CA -1.157 55.280 56.400 0.061 0.000 0.779 169 E CB 2.497 32.203 29.700 0.009 0.000 1.278 169 E HN 0.118 nan 8.360 nan 0.000 0.456 170 V N 1.553 121.507 119.914 0.066 0.000 2.555 170 V HA 0.379 4.505 4.120 0.011 0.000 0.302 170 V C -1.278 174.900 176.094 0.141 0.000 1.038 170 V CA -0.805 61.610 62.300 0.191 0.000 0.887 170 V CB 0.865 32.765 31.823 0.129 0.000 0.991 170 V HN 0.589 nan 8.190 nan 0.000 0.434 171 Y N 1.804 122.301 120.300 0.327 0.000 2.341 171 Y HA 0.631 5.188 4.550 0.011 0.000 0.337 171 Y C 0.710 176.935 175.900 0.543 0.000 1.014 171 Y CA -0.780 57.542 58.100 0.369 0.000 1.111 171 Y CB 2.039 40.629 38.460 0.217 0.000 1.194 171 Y HN 0.729 nan 8.280 nan 0.000 0.462 172 T N -0.811 114.164 114.554 0.702 0.000 2.824 172 T HA 0.409 4.766 4.350 0.011 0.000 0.282 172 T C -0.985 174.021 174.700 0.512 0.000 0.993 172 T CA -0.774 61.637 62.100 0.519 0.000 0.967 172 T CB 1.102 70.107 68.868 0.228 0.000 0.960 172 T HN 0.760 nan 8.240 nan 0.000 0.441 173 c N 4.626 123.246 118.600 0.034 0.000 2.242 173 c HA 0.546 5.123 4.570 0.011 0.000 0.317 173 c C 0.177 174.199 174.090 -0.113 0.000 1.087 173 c CA -0.424 55.668 56.329 -0.395 0.000 1.535 173 c CB -1.047 40.897 42.510 -0.943 0.000 1.893 173 c HN 1.052 nan 8.230 nan 0.000 0.426 174 Q N 4.055 123.918 119.800 0.106 0.000 2.314 174 Q HA 0.548 4.895 4.340 0.011 0.000 0.257 174 Q C -0.807 175.197 176.000 0.005 0.000 0.975 174 Q CA 0.007 55.841 55.803 0.051 0.000 0.933 174 Q CB 0.904 29.672 28.738 0.051 0.000 1.195 174 Q HN 0.683 nan 8.270 nan 0.000 0.426 175 V N 4.595 124.465 119.914 -0.072 0.000 2.483 175 V HA 0.437 4.564 4.120 0.011 0.000 0.295 175 V C -0.331 175.715 176.094 -0.081 0.000 1.035 175 V CA -0.610 61.624 62.300 -0.110 0.000 0.896 175 V CB 1.665 33.390 31.823 -0.164 0.000 0.986 175 V HN 0.814 nan 8.190 nan 0.000 0.447 176 E N 3.496 123.652 120.200 -0.073 0.000 2.224 176 E HA 0.504 4.861 4.350 0.011 0.000 0.265 176 E C -1.283 175.304 176.600 -0.022 0.000 0.878 176 E CA -0.614 55.761 56.400 -0.042 0.000 0.759 176 E CB 2.515 32.196 29.700 -0.032 0.000 1.164 176 E HN 0.736 nan 8.360 nan 0.000 0.414 177 H N 3.497 122.499 119.070 -0.114 0.000 2.996 177 H HA 0.194 4.756 4.556 0.011 0.000 0.368 177 H C -2.122 173.188 175.328 -0.030 0.000 1.185 177 H CA -2.018 53.971 56.048 -0.099 0.000 1.160 177 H CB 2.473 32.155 29.762 -0.134 0.000 1.820 177 H HN 0.263 nan 8.280 nan 0.000 0.547 178 P HA -0.180 nan 4.420 nan 0.000 0.218 178 P C 1.188 178.541 177.300 0.089 0.000 1.146 178 P CA 1.612 64.641 63.100 -0.119 0.000 0.813 178 P CB 0.166 31.748 31.700 -0.196 0.000 0.778 179 S N -0.634 115.259 115.700 0.322 0.000 2.474 179 S HA 0.005 4.481 4.470 0.011 0.000 0.235 179 S C 1.109 175.876 174.600 0.279 0.000 0.997 179 S CA 0.394 58.808 58.200 0.356 0.000 0.949 179 S CB -1.407 62.096 63.200 0.505 0.000 0.766 179 S HN 0.151 nan 8.310 nan 0.000 0.517 180 V N -0.038 119.982 119.914 0.176 0.000 2.630 180 V HA 0.674 4.801 4.120 0.011 0.000 0.305 180 V C 1.099 177.232 176.094 0.066 0.000 1.046 180 V CA -0.197 62.154 62.300 0.084 0.000 0.934 180 V CB 1.164 32.950 31.823 -0.061 0.000 1.003 180 V HN 0.328 nan 8.190 nan 0.000 0.451 181 T N -0.127 114.465 114.554 0.062 0.000 3.088 181 T HA 0.262 4.618 4.350 0.011 0.000 0.259 181 T C 0.705 175.417 174.700 0.020 0.000 1.122 181 T CA 0.575 62.700 62.100 0.042 0.000 1.095 181 T CB -0.217 68.679 68.868 0.046 0.000 0.930 181 T HN 0.791 nan 8.240 nan 0.000 0.508 182 S N 1.412 117.117 115.700 0.008 0.000 2.570 182 S HA 0.569 5.046 4.470 0.011 0.000 0.270 182 S C -3.033 171.552 174.600 -0.025 0.000 1.149 182 S CA -1.317 56.879 58.200 -0.007 0.000 0.837 182 S CB 2.209 65.406 63.200 -0.006 0.000 1.124 182 S HN 0.136 nan 8.310 nan 0.000 0.465 183 P HA 0.343 nan 4.420 nan 0.000 0.275 183 P C -1.337 175.928 177.300 -0.059 0.000 1.227 183 P CA -0.408 62.665 63.100 -0.045 0.000 0.781 183 P CB 0.282 31.959 31.700 -0.039 0.000 0.906 184 L N 2.154 123.330 121.223 -0.078 0.000 2.292 184 L HA 0.519 4.866 4.340 0.011 0.000 0.284 184 L C 1.228 178.058 176.870 -0.066 0.000 1.065 184 L CA 0.399 55.191 54.840 -0.079 0.000 0.806 184 L CB 1.052 43.046 42.059 -0.109 0.000 1.175 184 L HN 0.420 nan 8.230 nan 0.000 0.431 185 T N 2.408 116.935 114.554 -0.046 0.000 2.906 185 T HA 0.806 5.163 4.350 0.011 0.000 0.295 185 T C -1.324 173.374 174.700 -0.003 0.000 1.061 185 T CA -0.524 61.554 62.100 -0.035 0.000 1.000 185 T CB 1.477 70.319 68.868 -0.043 0.000 1.103 185 T HN 0.232 nan 8.240 nan 0.000 0.486 186 V N 4.087 124.012 119.914 0.018 0.000 2.569 186 V HA 0.464 4.591 4.120 0.011 0.000 0.301 186 V C -0.397 175.790 176.094 0.156 0.000 1.044 186 V CA -0.814 61.534 62.300 0.080 0.000 0.874 186 V CB 1.841 33.715 31.823 0.084 0.000 1.002 186 V HN 0.956 nan 8.190 nan 0.000 0.424 187 E N 3.080 123.389 120.200 0.181 0.000 2.242 187 E HA 0.394 4.750 4.350 0.011 0.000 0.275 187 E C -1.410 175.408 176.600 0.364 0.000 1.002 187 E CA -0.609 55.941 56.400 0.250 0.000 0.841 187 E CB 2.446 32.237 29.700 0.151 0.000 1.109 187 E HN 0.654 nan 8.360 nan 0.000 0.394 188 W N 3.642 125.081 121.300 0.231 0.000 2.604 188 W HA 0.224 4.891 4.660 0.012 0.000 0.302 188 W C -0.734 175.923 176.519 0.229 0.000 1.013 188 W CA -0.537 56.937 57.345 0.215 0.000 1.338 188 W CB 0.737 30.344 29.460 0.246 0.000 1.233 188 W HN 0.374 nan 8.180 nan 0.000 0.390 189 R N 4.002 124.438 120.500 -0.106 0.000 2.438 189 R HA 0.527 4.873 4.340 0.011 0.000 0.287 189 R C 0.457 176.480 176.300 -0.463 0.000 1.077 189 R CA -0.425 55.605 56.100 -0.116 0.000 1.034 189 R CB 0.862 31.096 30.300 -0.110 0.000 0.993 189 R HN 0.516 nan 8.270 nan 0.000 0.459 190 A N 4.252 127.002 122.820 -0.116 0.000 2.573 190 A HA -0.052 4.274 4.320 0.011 0.000 0.250 190 A C 0.448 177.865 177.584 -0.279 0.000 1.049 190 A CA 0.189 52.153 52.037 -0.121 0.000 0.767 190 A CB -0.022 19.067 19.000 0.148 0.000 0.965 190 A HN 0.726 nan 8.150 nan 0.000 0.514 191 R N 0.000 120.287 120.500 -0.355 0.000 2.786 191 R HA 0.000 4.347 4.340 0.011 0.000 0.208 191 R CA 0.000 55.977 56.100 -0.206 0.000 0.921 191 R CB 0.000 30.278 30.300 -0.037 0.000 0.687 191 R HN 0.000 nan 8.270 nan 0.000 0.535