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 2x00_1_C DATA FIRST_RESID -5 DATA SEQUENCE DDDDKLHSQA NLMRLKSDLF NRSPMYPGPT KDDPLTVTLG FTLQDIVKAD DATA SEQUENCE SSTNEVDLVY YEQQRWKLNS LMWDPNEYGN ITDFRTSAAD IWTPDITAYS DATA SEQUENCE STRPVQVLSP QIAVVTHDGS VMFIPAQRLS FMcDPTGVDS EEGATcAVKF DATA SEQUENCE GSWVYSGFEI DLKTDTDQVD LSSYYASSKY EILSATQTRQ VQHYSCCPEP DATA SEQUENCE YIDVNLVVKF RER 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 D HA 0.000 nan 4.640 nan 0.000 0.175 -5 D C 0.000 176.317 176.300 0.028 0.000 2.045 -5 D CA 0.000 54.014 54.000 0.023 0.000 0.868 -5 D CB 0.000 40.816 40.800 0.027 0.000 0.688 -4 D N -1.652 118.761 120.400 0.022 0.000 2.371 -4 D HA 0.279 4.915 4.640 -0.006 0.000 0.221 -4 D C 1.610 177.924 176.300 0.024 0.000 0.986 -4 D CA 2.253 56.265 54.000 0.020 0.000 0.899 -4 D CB -0.942 39.865 40.800 0.011 0.000 0.902 -4 D HN 0.895 nan 8.370 nan 0.000 0.530 -3 D N -0.368 120.053 120.400 0.035 0.000 2.219 -3 D HA 0.098 4.734 4.640 -0.006 0.000 0.205 -3 D C 1.982 178.342 176.300 0.101 0.000 0.970 -3 D CA 1.617 55.641 54.000 0.040 0.000 0.851 -3 D CB -1.224 39.609 40.800 0.055 0.000 0.943 -3 D HN 0.619 nan 8.370 nan 0.000 0.488 -2 D N 0.349 120.820 120.400 0.119 0.000 2.221 -2 D HA -0.162 4.475 4.640 -0.006 0.000 0.204 -2 D C 2.119 178.481 176.300 0.103 0.000 0.982 -2 D CA 1.478 55.561 54.000 0.137 0.000 0.857 -2 D CB -0.739 40.106 40.800 0.074 0.000 0.934 -2 D HN 0.540 nan 8.370 nan 0.000 0.475 -1 K N -1.077 119.358 120.400 0.058 0.000 2.097 -1 K HA 0.051 4.367 4.320 -0.006 0.000 0.205 -1 K C 2.149 178.761 176.600 0.021 0.000 1.050 -1 K CA 0.776 57.085 56.287 0.036 0.000 0.938 -1 K CB -0.102 32.410 32.500 0.020 0.000 0.718 -1 K HN 0.291 nan 8.250 nan 0.000 0.442 0 L N 0.442 121.660 121.223 -0.009 0.000 2.141 0 L HA -0.127 4.210 4.340 -0.006 0.000 0.209 0 L C 1.752 178.567 176.870 -0.093 0.000 1.094 0 L CA 1.813 56.610 54.840 -0.071 0.000 0.763 0 L CB -0.293 41.689 42.059 -0.129 0.000 0.908 0 L HN 0.202 nan 8.230 nan 0.000 0.437 1 H N -2.405 116.665 119.070 -0.001 0.000 2.462 1 H HA -0.082 4.471 4.556 -0.006 0.000 0.292 1 H C 2.456 177.786 175.328 0.003 0.000 1.049 1 H CA 1.308 57.355 56.048 -0.001 0.000 1.334 1 H CB 0.188 29.950 29.762 -0.000 0.000 1.404 1 H HN 0.349 nan 8.280 nan 0.000 0.544 2 S N 0.149 115.919 115.700 0.118 0.000 2.368 2 S HA -0.202 4.264 4.470 -0.006 0.000 0.224 2 S C 1.969 176.590 174.600 0.035 0.000 1.029 2 S CA 1.305 59.548 58.200 0.071 0.000 0.988 2 S CB -0.007 63.226 63.200 0.056 0.000 0.838 2 S HN 0.463 nan 8.310 nan 0.000 0.462 3 Q N 0.331 120.140 119.800 0.015 0.000 2.050 3 Q HA -0.010 4.327 4.340 -0.006 0.000 0.202 3 Q C 2.540 178.528 176.000 -0.021 0.000 0.980 3 Q CA 1.514 57.311 55.803 -0.011 0.000 0.840 3 Q CB -0.414 28.312 28.738 -0.019 0.000 0.898 3 Q HN 0.685 nan 8.270 nan 0.000 0.424 4 A N 1.329 124.143 122.820 -0.011 0.000 1.933 4 A HA -0.225 4.092 4.320 -0.006 0.000 0.218 4 A C 1.748 179.339 177.584 0.013 0.000 1.175 4 A CA 1.632 53.665 52.037 -0.007 0.000 0.628 4 A CB -0.492 18.506 19.000 -0.004 0.000 0.814 4 A HN 0.297 nan 8.150 nan 0.000 0.444 5 N N -0.306 118.419 118.700 0.043 0.000 2.142 5 N HA -0.112 4.624 4.740 -0.006 0.000 0.186 5 N C 1.571 177.073 175.510 -0.013 0.000 1.023 5 N CA 1.351 54.447 53.050 0.077 0.000 0.852 5 N CB -0.546 38.004 38.487 0.104 0.000 0.998 5 N HN 0.398 nan 8.380 nan 0.000 0.424 6 L N 1.078 122.249 121.223 -0.087 0.000 2.017 6 L HA 0.016 4.353 4.340 -0.006 0.000 0.208 6 L C 2.160 178.855 176.870 -0.291 0.000 1.073 6 L CA 1.408 56.110 54.840 -0.230 0.000 0.745 6 L CB -0.626 41.339 42.059 -0.157 0.000 0.894 6 L HN 0.105 nan 8.230 nan 0.000 0.432 7 M N -1.170 118.330 119.600 -0.166 0.000 2.106 7 M HA -0.268 4.208 4.480 -0.006 0.000 0.259 7 M C 2.482 178.689 176.300 -0.155 0.000 1.068 7 M CA 1.929 57.143 55.300 -0.143 0.000 1.100 7 M CB -0.393 32.162 32.600 -0.076 0.000 1.351 7 M HN 0.206 nan 8.290 nan 0.000 0.404 8 R N 0.325 120.763 120.500 -0.103 0.000 2.092 8 R HA -0.150 4.187 4.340 -0.006 0.000 0.231 8 R C 2.129 178.337 176.300 -0.154 0.000 1.119 8 R CA 1.118 57.190 56.100 -0.046 0.000 0.970 8 R CB -0.249 30.098 30.300 0.078 0.000 0.864 8 R HN 0.260 nan 8.270 nan 0.000 0.440 9 L N 1.555 122.528 121.223 -0.415 0.000 1.994 9 L HA -0.177 4.159 4.340 -0.006 0.000 0.208 9 L C 1.807 178.151 176.870 -0.876 0.000 1.071 9 L CA 1.930 56.156 54.840 -1.022 0.000 0.745 9 L CB -0.370 40.817 42.059 -1.454 0.000 0.892 9 L HN 0.021 nan 8.230 nan 0.000 0.431 10 K N -1.013 118.893 120.400 -0.823 0.000 2.063 10 K HA -0.173 4.144 4.320 -0.006 0.000 0.208 10 K C 2.352 178.655 176.600 -0.496 0.000 1.048 10 K CA 1.554 57.353 56.287 -0.815 0.000 0.928 10 K CB -0.402 31.815 32.500 -0.472 0.000 0.713 10 K HN 0.376 nan 8.250 nan 0.000 0.442 11 S N 1.123 116.662 115.700 -0.268 0.000 2.368 11 S HA -0.165 4.302 4.470 -0.006 0.000 0.225 11 S C 1.340 175.865 174.600 -0.124 0.000 1.030 11 S CA 1.642 59.772 58.200 -0.116 0.000 0.999 11 S CB -0.232 62.927 63.200 -0.069 0.000 0.844 11 S HN 0.212 nan 8.310 nan 0.000 0.459 12 D N 0.841 121.134 120.400 -0.179 0.000 2.178 12 D HA -0.002 4.635 4.640 -0.006 0.000 0.201 12 D C 1.715 177.925 176.300 -0.150 0.000 0.980 12 D CA 0.822 54.754 54.000 -0.114 0.000 0.842 12 D CB -0.123 40.648 40.800 -0.048 0.000 0.948 12 D HN 0.388 nan 8.370 nan 0.000 0.472 13 L N -1.203 119.814 121.223 -0.343 0.000 2.354 13 L HA 0.065 4.401 4.340 -0.006 0.000 0.212 13 L C 1.395 178.144 176.870 -0.203 0.000 1.091 13 L CA 0.321 54.946 54.840 -0.358 0.000 0.828 13 L CB 0.072 41.747 42.059 -0.641 0.000 0.973 13 L HN -0.039 nan 8.230 nan 0.000 0.461 14 F N -0.773 119.166 119.950 -0.019 0.000 2.479 14 F HA 0.139 4.665 4.527 -0.002 0.000 0.280 14 F C 1.692 177.498 175.800 0.011 0.000 0.982 14 F CA 0.027 58.033 58.000 0.010 0.000 1.276 14 F CB -0.610 38.388 39.000 -0.004 0.000 1.137 14 F HN -0.061 nan 8.300 nan 0.000 0.660 15 N N 0.445 119.249 118.700 0.173 0.000 2.322 15 N HA 0.111 4.847 4.740 -0.006 0.000 0.216 15 N C 1.193 176.739 175.510 0.060 0.000 1.144 15 N CA 0.272 53.382 53.050 0.101 0.000 0.830 15 N CB 0.698 39.228 38.487 0.073 0.000 1.034 15 N HN 0.227 nan 8.380 nan 0.000 0.484 16 R N -1.089 119.446 120.500 0.058 0.000 4.515 16 R HA 0.212 4.548 4.340 -0.006 0.000 0.095 16 R C -0.018 176.312 176.300 0.050 0.000 0.665 16 R CA 0.101 56.226 56.100 0.041 0.000 1.345 16 R CB -0.311 30.002 30.300 0.022 0.000 1.556 16 R HN -0.043 nan 8.270 nan 0.000 0.411 17 S N 2.311 118.040 115.700 0.049 0.000 2.549 17 S HA 0.360 4.827 4.470 -0.006 0.000 0.279 17 S C -2.363 172.287 174.600 0.084 0.000 1.321 17 S CA -1.161 57.074 58.200 0.060 0.000 1.054 17 S CB 0.755 63.986 63.200 0.053 0.000 0.899 17 S HN 0.101 nan 8.310 nan 0.000 0.497 18 P HA 0.005 nan 4.420 nan 0.000 0.260 18 P C 0.097 177.468 177.300 0.118 0.000 1.172 18 P CA 0.578 63.729 63.100 0.085 0.000 0.760 18 P CB 0.300 32.041 31.700 0.068 0.000 0.773 19 M N 2.262 121.944 119.600 0.137 0.000 2.066 19 M HA 0.207 4.683 4.480 -0.006 0.000 0.203 19 M C 0.075 176.506 176.300 0.219 0.000 1.145 19 M CA -0.152 55.266 55.300 0.196 0.000 1.084 19 M CB 0.183 32.908 32.600 0.208 0.000 1.177 19 M HN 0.215 nan 8.290 nan 0.000 0.588 20 Y N 2.396 122.747 120.300 0.085 0.000 2.369 20 Y HA 0.324 4.870 4.550 -0.007 0.000 0.337 20 Y C -1.693 174.184 175.900 -0.037 0.000 0.961 20 Y CA -2.373 55.727 58.100 0.001 0.000 1.186 20 Y CB 0.552 39.008 38.460 -0.006 0.000 1.139 20 Y HN 0.288 nan 8.280 nan 0.000 0.494 21 P HA 0.262 nan 4.420 nan 0.000 0.253 21 P C 0.174 177.118 177.300 -0.593 0.000 1.260 21 P CA 0.928 63.809 63.100 -0.364 0.000 0.800 21 P CB 0.140 31.699 31.700 -0.234 0.000 1.162 22 G N 1.427 109.349 108.800 -1.464 0.000 2.663 22 G HA2 -0.086 3.870 3.960 -0.006 0.000 0.686 22 G HA3 -0.086 3.870 3.960 -0.006 0.000 0.686 22 G C -3.209 170.998 174.900 -1.156 0.000 1.288 22 G CA -0.856 43.387 45.100 -1.428 0.000 0.836 22 G HN 0.077 nan 8.290 nan 0.000 0.584 23 P HA 0.433 nan 4.420 nan 0.000 0.274 23 P C 0.377 177.541 177.300 -0.228 0.000 1.231 23 P CA 0.499 63.348 63.100 -0.417 0.000 0.790 23 P CB 1.154 32.592 31.700 -0.437 0.000 0.951 24 T N -2.272 112.214 114.554 -0.114 0.000 2.910 24 T HA 0.372 4.718 4.350 -0.006 0.000 0.287 24 T C 1.102 175.804 174.700 0.003 0.000 1.050 24 T CA -0.837 61.246 62.100 -0.029 0.000 1.011 24 T CB 1.619 70.467 68.868 -0.033 0.000 1.195 24 T HN 0.196 nan 8.240 nan 0.000 0.540 25 K N -0.165 120.252 120.400 0.028 0.000 2.097 25 K HA -0.099 4.217 4.320 -0.006 0.000 0.206 25 K C 1.143 177.735 176.600 -0.013 0.000 1.049 25 K CA 1.558 57.860 56.287 0.026 0.000 0.933 25 K CB -0.068 32.445 32.500 0.021 0.000 0.717 25 K HN 0.525 nan 8.250 nan 0.000 0.442 26 D N -0.109 120.281 120.400 -0.016 0.000 2.333 26 D HA -0.065 4.571 4.640 -0.006 0.000 0.208 26 D C -0.053 176.240 176.300 -0.013 0.000 0.984 26 D CA 0.814 54.800 54.000 -0.022 0.000 0.873 26 D CB 0.260 41.048 40.800 -0.020 0.000 0.935 26 D HN 0.123 nan 8.370 nan 0.000 0.521 27 D N 0.819 121.214 120.400 -0.010 0.000 2.607 27 D HA 0.161 4.797 4.640 -0.006 0.000 0.318 27 D C -2.562 173.736 176.300 -0.005 0.000 1.212 27 D CA -2.056 51.944 54.000 -0.000 0.000 0.861 27 D CB 1.135 41.942 40.800 0.011 0.000 1.064 27 D HN -0.087 nan 8.370 nan 0.000 0.500 28 P HA 0.276 nan 4.420 nan 0.000 0.274 28 P C -0.883 176.417 177.300 -0.001 0.000 1.256 28 P CA -0.786 62.312 63.100 -0.003 0.000 0.795 28 P CB 1.341 33.059 31.700 0.030 0.000 1.038 29 L N 0.627 121.841 121.223 -0.014 0.000 2.385 29 L HA 0.456 4.792 4.340 -0.006 0.000 0.273 29 L C -0.616 176.281 176.870 0.045 0.000 0.990 29 L CA -0.066 54.779 54.840 0.007 0.000 0.821 29 L CB 1.782 43.813 42.059 -0.046 0.000 1.279 29 L HN 0.256 nan 8.230 nan 0.000 0.412 30 T N 4.112 118.712 114.554 0.077 0.000 2.767 30 T HA 0.543 4.889 4.350 -0.006 0.000 0.288 30 T C -0.454 174.335 174.700 0.147 0.000 0.963 30 T CA -0.343 61.814 62.100 0.095 0.000 1.019 30 T CB 1.173 70.088 68.868 0.078 0.000 0.923 30 T HN 0.328 nan 8.240 nan 0.000 0.468 31 V N 4.311 124.313 119.914 0.147 0.000 2.370 31 V HA 0.320 4.437 4.120 -0.006 0.000 0.283 31 V C 0.528 176.708 176.094 0.143 0.000 1.023 31 V CA -0.719 61.698 62.300 0.196 0.000 0.857 31 V CB 1.606 33.527 31.823 0.164 0.000 0.985 31 V HN 0.960 nan 8.190 nan 0.000 0.443 32 T N 6.827 121.467 114.554 0.142 0.000 2.780 32 T HA 0.545 4.892 4.350 -0.006 0.000 0.294 32 T C -0.489 174.233 174.700 0.036 0.000 0.949 32 T CA -0.136 62.008 62.100 0.074 0.000 1.074 32 T CB 0.894 69.792 68.868 0.050 0.000 0.910 32 T HN 0.246 nan 8.240 nan 0.000 0.501 33 L N 2.743 123.954 121.223 -0.020 0.000 2.381 33 L HA 0.841 5.177 4.340 -0.006 0.000 0.268 33 L C 0.065 176.815 176.870 -0.199 0.000 0.997 33 L CA -0.091 54.664 54.840 -0.143 0.000 0.818 33 L CB 1.921 43.907 42.059 -0.122 0.000 1.310 33 L HN 0.844 nan 8.230 nan 0.000 0.416 34 G N 2.531 111.096 108.800 -0.391 0.000 2.766 34 G HA2 0.546 4.502 3.960 -0.006 0.000 0.297 34 G HA3 0.546 4.502 3.960 -0.006 0.000 0.297 34 G C -1.879 172.715 174.900 -0.511 0.000 1.431 34 G CA -0.379 44.544 45.100 -0.294 0.000 1.042 34 G HN 0.213 nan 8.290 nan 0.000 0.542 35 F N 0.685 120.552 119.950 -0.139 0.000 2.450 35 F HA 0.620 5.142 4.527 -0.008 0.000 0.332 35 F C 0.652 176.409 175.800 -0.072 0.000 1.093 35 F CA -0.622 57.284 58.000 -0.157 0.000 1.003 35 F CB 2.894 41.689 39.000 -0.341 0.000 1.151 35 F HN 0.226 nan 8.300 nan 0.000 0.474 36 T N 4.437 119.075 114.554 0.141 0.000 2.842 36 T HA 0.329 4.675 4.350 -0.006 0.000 0.308 36 T C -0.837 173.886 174.700 0.040 0.000 1.041 36 T CA -0.410 61.722 62.100 0.052 0.000 0.964 36 T CB 0.644 69.507 68.868 -0.007 0.000 0.972 36 T HN 0.306 nan 8.240 nan 0.000 0.460 37 L N 4.079 125.345 121.223 0.073 0.000 2.315 37 L HA 0.347 4.684 4.340 -0.006 0.000 0.283 37 L C 1.258 178.220 176.870 0.154 0.000 1.089 37 L CA 0.397 55.319 54.840 0.136 0.000 0.833 37 L CB 0.945 43.080 42.059 0.127 0.000 1.170 37 L HN 0.682 nan 8.230 nan 0.000 0.442 38 Q N 1.972 121.789 119.800 0.029 0.000 2.259 38 Q HA 0.113 4.449 4.340 -0.006 0.000 0.201 38 Q C -0.559 175.310 176.000 -0.219 0.000 0.938 38 Q CA 0.516 56.251 55.803 -0.113 0.000 0.872 38 Q CB 0.614 29.196 28.738 -0.259 0.000 0.971 38 Q HN 0.784 nan 8.270 nan 0.000 0.494 39 D N -1.158 119.206 120.400 -0.059 0.000 2.745 39 D HA 0.248 4.884 4.640 -0.006 0.000 0.221 39 D C -1.632 174.754 176.300 0.144 0.000 1.237 39 D CA -0.398 53.532 54.000 -0.116 0.000 0.781 39 D CB 1.311 42.043 40.800 -0.113 0.000 1.575 39 D HN 0.084 nan 8.370 nan 0.000 0.482 40 I N 3.844 124.562 120.570 0.247 0.000 2.306 40 I HA 0.194 4.360 4.170 -0.006 0.000 0.288 40 I C 1.295 177.555 176.117 0.238 0.000 1.036 40 I CA -0.596 60.803 61.300 0.164 0.000 1.221 40 I CB 1.606 39.592 38.000 -0.024 0.000 1.385 40 I HN 0.272 nan 8.210 nan 0.000 0.472 41 V N 5.228 125.234 119.914 0.154 0.000 2.331 41 V HA 0.001 4.117 4.120 -0.006 0.000 0.242 41 V C 0.854 177.081 176.094 0.221 0.000 1.034 41 V CA 1.292 63.685 62.300 0.155 0.000 1.027 41 V CB -0.214 31.658 31.823 0.081 0.000 0.667 41 V HN 0.641 nan 8.190 nan 0.000 0.457 42 K N -0.276 120.222 120.400 0.164 0.000 2.513 42 K HA 0.655 4.972 4.320 -0.006 0.000 0.251 42 K C -1.523 175.106 176.600 0.048 0.000 0.939 42 K CA -0.369 56.011 56.287 0.154 0.000 0.793 42 K CB 2.119 34.671 32.500 0.086 0.000 1.241 42 K HN 0.208 nan 8.250 nan 0.000 0.431 43 A N 3.314 126.176 122.820 0.069 0.000 2.311 43 A HA 0.317 4.633 4.320 -0.006 0.000 0.306 43 A C -1.345 176.264 177.584 0.043 0.000 1.189 43 A CA -0.604 51.420 52.037 -0.022 0.000 0.791 43 A CB 0.989 19.925 19.000 -0.106 0.000 1.172 43 A HN 0.670 nan 8.150 nan 0.000 0.481 44 D N 2.563 122.963 120.400 -0.001 0.000 2.427 44 D HA 0.272 4.908 4.640 -0.006 0.000 0.226 44 D C 1.119 177.416 176.300 -0.006 0.000 1.076 44 D CA 0.262 54.266 54.000 0.008 0.000 0.849 44 D CB 1.404 42.202 40.800 -0.004 0.000 1.052 44 D HN 0.436 nan 8.370 nan 0.000 0.515 45 S N 1.271 116.976 115.700 0.009 0.000 2.558 45 S HA -0.085 4.382 4.470 -0.006 0.000 0.217 45 S C 1.602 176.200 174.600 -0.003 0.000 0.975 45 S CA 0.480 58.680 58.200 -0.000 0.000 0.912 45 S CB -0.043 63.163 63.200 0.010 0.000 0.776 45 S HN 0.316 nan 8.310 nan 0.000 0.526 46 S N 1.413 117.113 115.700 0.000 0.000 2.496 46 S HA -0.001 4.465 4.470 -0.006 0.000 0.224 46 S C 1.606 176.202 174.600 -0.008 0.000 0.996 46 S CA 0.794 58.993 58.200 -0.001 0.000 0.927 46 S CB -0.578 62.624 63.200 0.003 0.000 0.774 46 S HN 0.739 nan 8.310 nan 0.000 0.524 47 T N -2.710 111.836 114.554 -0.014 0.000 3.016 47 T HA 0.289 4.635 4.350 -0.006 0.000 0.271 47 T C 0.122 174.801 174.700 -0.035 0.000 0.968 47 T CA -0.108 61.980 62.100 -0.020 0.000 0.891 47 T CB -0.372 68.485 68.868 -0.018 0.000 1.149 47 T HN 0.193 nan 8.240 nan 0.000 0.524 48 N N 2.039 120.713 118.700 -0.043 0.000 2.738 48 N HA -0.123 4.613 4.740 -0.006 0.000 0.249 48 N C -0.951 174.489 175.510 -0.117 0.000 1.047 48 N CA 0.851 53.860 53.050 -0.068 0.000 0.707 48 N CB -1.323 37.132 38.487 -0.053 0.000 0.937 48 N HN 0.768 nan 8.380 nan 0.000 0.545 49 E N -0.647 119.480 120.200 -0.122 0.000 2.212 49 E HA 0.661 5.008 4.350 -0.006 0.000 0.268 49 E C -0.470 175.999 176.600 -0.219 0.000 0.902 49 E CA -0.865 55.426 56.400 -0.182 0.000 0.779 49 E CB 2.281 31.923 29.700 -0.098 0.000 1.172 49 E HN -0.050 nan 8.360 nan 0.000 0.409 50 V N 2.496 122.175 119.914 -0.392 0.000 2.656 50 V HA 0.247 4.363 4.120 -0.006 0.000 0.307 50 V C -1.083 174.936 176.094 -0.126 0.000 1.051 50 V CA -0.926 61.188 62.300 -0.311 0.000 0.893 50 V CB 2.118 33.682 31.823 -0.432 0.000 0.999 50 V HN 0.638 nan 8.190 nan 0.000 0.426 51 D N 4.618 125.019 120.400 0.000 0.000 2.329 51 D HA 0.581 5.218 4.640 -0.006 0.000 0.232 51 D C -0.507 175.878 176.300 0.142 0.000 1.088 51 D CA 0.011 54.072 54.000 0.101 0.000 0.835 51 D CB 1.553 42.393 40.800 0.066 0.000 1.078 51 D HN 0.286 nan 8.370 nan 0.000 0.495 52 L N 1.358 122.724 121.223 0.238 0.000 2.334 52 L HA 0.608 4.944 4.340 -0.006 0.000 0.276 52 L C -0.319 176.655 176.870 0.173 0.000 1.014 52 L CA -1.231 53.751 54.840 0.236 0.000 0.815 52 L CB 1.885 44.143 42.059 0.331 0.000 1.268 52 L HN -0.033 nan 8.230 nan 0.000 0.428 53 V N 2.715 122.698 119.914 0.116 0.000 2.417 53 V HA 0.529 4.646 4.120 -0.006 0.000 0.291 53 V C -0.931 175.197 176.094 0.057 0.000 1.024 53 V CA -0.540 61.752 62.300 -0.012 0.000 0.861 53 V CB 1.230 33.028 31.823 -0.042 0.000 0.985 53 V HN 0.683 nan 8.190 nan 0.000 0.436 54 Y N 3.253 123.572 120.300 0.032 0.000 2.638 54 Y HA 0.779 5.328 4.550 -0.002 0.000 0.335 54 Y C -1.852 174.131 175.900 0.138 0.000 1.155 54 Y CA -1.873 56.229 58.100 0.003 0.000 1.046 54 Y CB 1.155 39.653 38.460 0.063 0.000 1.303 54 Y HN 0.420 nan 8.280 nan 0.000 0.460 55 Y N 0.934 121.354 120.300 0.200 0.000 2.330 55 Y HA 0.423 4.969 4.550 -0.007 0.000 0.336 55 Y C 0.051 176.023 175.900 0.120 0.000 1.036 55 Y CA -1.873 56.270 58.100 0.072 0.000 1.125 55 Y CB 1.555 40.009 38.460 -0.009 0.000 1.194 55 Y HN 0.744 nan 8.280 nan 0.000 0.469 56 E N 3.405 123.705 120.200 0.168 0.000 2.063 56 E HA 0.151 4.498 4.350 -0.006 0.000 0.265 56 E C -0.868 175.594 176.600 -0.230 0.000 0.919 56 E CA -0.579 55.732 56.400 -0.149 0.000 0.756 56 E CB 0.649 30.316 29.700 -0.056 0.000 1.120 56 E HN 0.729 nan 8.360 nan 0.000 0.414 57 Q N 3.890 123.533 119.800 -0.263 0.000 2.288 57 Q HA 0.104 4.440 4.340 -0.006 0.000 0.258 57 Q C -0.937 174.982 176.000 -0.134 0.000 0.957 57 Q CA 0.019 55.725 55.803 -0.163 0.000 0.919 57 Q CB 0.808 29.480 28.738 -0.111 0.000 1.185 57 Q HN 0.526 nan 8.270 nan 0.000 0.408 58 Q N 2.980 122.780 119.800 0.000 0.000 2.353 58 Q HA 0.575 4.911 4.340 -0.006 0.000 0.268 58 Q C -1.255 174.887 176.000 0.236 0.000 1.045 58 Q CA -0.899 55.013 55.803 0.182 0.000 0.811 58 Q CB 2.320 31.289 28.738 0.384 0.000 1.305 58 Q HN 0.465 nan 8.270 nan 0.000 0.447 59 R N 1.991 122.653 120.500 0.271 0.000 2.548 59 R HA 0.618 4.955 4.340 -0.006 0.000 0.280 59 R C -2.300 174.189 176.300 0.316 0.000 1.061 59 R CA -0.470 55.701 56.100 0.119 0.000 0.915 59 R CB 0.975 31.273 30.300 -0.004 0.000 1.210 59 R HN 0.725 nan 8.270 nan 0.000 0.442 60 W N 1.824 123.144 121.300 0.034 0.000 3.042 60 W HA 0.672 5.327 4.660 -0.008 0.000 0.342 60 W C -1.663 174.847 176.519 -0.015 0.000 1.240 60 W CA -1.108 56.255 57.345 0.031 0.000 1.166 60 W CB 1.262 30.782 29.460 0.099 0.000 1.469 60 W HN 0.650 nan 8.180 nan 0.000 0.579 61 K N 2.045 122.517 120.400 0.120 0.000 2.507 61 K HA 0.644 4.960 4.320 -0.006 0.000 0.251 61 K C -1.885 174.711 176.600 -0.007 0.000 0.943 61 K CA -0.601 55.662 56.287 -0.040 0.000 0.794 61 K CB 1.494 33.952 32.500 -0.070 0.000 1.188 61 K HN 0.747 nan 8.250 nan 0.000 0.428 62 L N 3.946 125.128 121.223 -0.068 0.000 2.365 62 L HA 0.358 4.695 4.340 -0.006 0.000 0.273 62 L C 0.544 177.370 176.870 -0.074 0.000 1.000 62 L CA -0.922 53.847 54.840 -0.119 0.000 0.819 62 L CB 1.819 43.739 42.059 -0.231 0.000 1.284 62 L HN 0.715 nan 8.230 nan 0.000 0.418 63 N N 0.137 118.806 118.700 -0.052 0.000 2.309 63 N HA -0.151 4.586 4.740 -0.006 0.000 0.182 63 N C 1.596 177.118 175.510 0.020 0.000 1.018 63 N CA 1.272 54.314 53.050 -0.014 0.000 0.876 63 N CB 0.122 38.609 38.487 0.001 0.000 0.972 63 N HN 0.683 nan 8.380 nan 0.000 0.434 64 S N -0.603 115.111 115.700 0.024 0.000 2.607 64 S HA 0.095 4.561 4.470 -0.006 0.000 0.224 64 S C 1.143 175.801 174.600 0.096 0.000 0.969 64 S CA 0.362 58.604 58.200 0.071 0.000 0.927 64 S CB -0.182 63.079 63.200 0.102 0.000 0.772 64 S HN 0.241 nan 8.310 nan 0.000 0.533 65 L N 0.068 121.345 121.223 0.089 0.000 2.858 65 L HA 0.420 4.756 4.340 -0.006 0.000 0.251 65 L C 0.448 177.466 176.870 0.247 0.000 1.149 65 L CA -0.164 54.779 54.840 0.171 0.000 0.955 65 L CB 0.012 42.154 42.059 0.137 0.000 1.289 65 L HN 0.266 nan 8.230 nan 0.000 0.542 66 M N 0.619 120.297 119.600 0.131 0.000 2.243 66 M HA 0.176 4.653 4.480 -0.006 0.000 0.341 66 M C -0.710 175.761 176.300 0.284 0.000 1.130 66 M CA 0.423 55.763 55.300 0.066 0.000 1.162 66 M CB 0.501 33.101 32.600 0.001 0.000 1.497 66 M HN 0.148 nan 8.290 nan 0.000 0.456 67 W N 1.193 122.539 121.300 0.078 0.000 3.137 67 W HA 0.497 5.153 4.660 -0.006 0.000 0.324 67 W C -1.711 174.915 176.519 0.177 0.000 1.253 67 W CA -1.025 56.396 57.345 0.126 0.000 1.183 67 W CB 0.509 30.018 29.460 0.083 0.000 1.424 67 W HN 0.396 nan 8.180 nan 0.000 0.566 68 D N 2.444 123.074 120.400 0.383 0.000 2.316 68 D HA 0.295 4.932 4.640 -0.006 0.000 0.245 68 D C -1.478 175.082 176.300 0.434 0.000 1.171 68 D CA -2.380 51.767 54.000 0.244 0.000 0.856 68 D CB 1.895 42.795 40.800 0.168 0.000 1.090 68 D HN 0.075 nan 8.370 nan 0.000 0.476 69 P HA -0.085 nan 4.420 nan 0.000 0.219 69 P C 0.761 178.194 177.300 0.223 0.000 1.146 69 P CA 0.764 64.060 63.100 0.327 0.000 0.808 69 P CB 0.345 32.054 31.700 0.015 0.000 0.779 70 N N -0.634 118.132 118.700 0.111 0.000 2.289 70 N HA -0.136 4.600 4.740 -0.006 0.000 0.184 70 N C 1.369 176.872 175.510 -0.012 0.000 1.016 70 N CA 0.934 54.007 53.050 0.039 0.000 0.872 70 N CB -0.470 38.023 38.487 0.009 0.000 0.973 70 N HN 0.124 nan 8.380 nan 0.000 0.433 71 E N -1.274 118.905 120.200 -0.035 0.000 2.502 71 E HA 0.047 4.393 4.350 -0.006 0.000 0.194 71 E C -0.504 175.701 176.600 -0.660 0.000 1.062 71 E CA 0.427 56.621 56.400 -0.344 0.000 0.867 71 E CB 0.171 29.603 29.700 -0.447 0.000 0.888 71 E HN 0.433 nan 8.360 nan 0.000 0.510 72 Y N -1.347 118.983 120.300 0.050 0.000 2.624 72 Y HA 0.313 4.861 4.550 -0.005 0.000 0.302 72 Y C 0.868 176.784 175.900 0.027 0.000 0.939 72 Y CA -0.493 57.611 58.100 0.006 0.000 1.116 72 Y CB 1.012 39.434 38.460 -0.063 0.000 1.173 72 Y HN -0.009 nan 8.280 nan 0.000 0.631 73 G N 1.370 110.228 108.800 0.095 0.000 2.321 73 G HA2 -0.420 3.536 3.960 -0.006 0.000 0.287 73 G HA3 -0.420 3.536 3.960 -0.006 0.000 0.287 73 G C 0.455 175.407 174.900 0.087 0.000 1.018 73 G CA 0.897 46.037 45.100 0.067 0.000 0.855 73 G HN 0.858 nan 8.290 nan 0.000 0.507 74 N N -2.038 116.728 118.700 0.109 0.000 2.725 74 N HA -0.182 4.555 4.740 -0.006 0.000 0.249 74 N C 0.423 176.016 175.510 0.139 0.000 1.103 74 N CA 0.511 53.620 53.050 0.098 0.000 0.707 74 N CB -0.714 37.796 38.487 0.038 0.000 1.043 74 N HN 0.672 nan 8.380 nan 0.000 0.553 75 I N 0.932 121.640 120.570 0.230 0.000 2.517 75 I HA -0.036 4.131 4.170 -0.006 0.000 0.285 75 I C 1.883 178.282 176.117 0.471 0.000 1.106 75 I CA 0.563 62.034 61.300 0.285 0.000 1.402 75 I CB 0.848 38.972 38.000 0.206 0.000 1.399 75 I HN 0.219 nan 8.210 nan 0.000 0.535 76 T N 0.483 115.240 114.554 0.338 0.000 2.990 76 T HA 0.175 4.521 4.350 -0.006 0.000 0.249 76 T C 0.120 175.064 174.700 0.406 0.000 1.039 76 T CA -0.178 62.071 62.100 0.248 0.000 1.036 76 T CB 0.134 69.042 68.868 0.066 0.000 0.994 76 T HN 0.672 nan 8.240 nan 0.000 0.489 77 D N 0.602 121.273 120.400 0.452 0.000 2.622 77 D HA 0.459 5.096 4.640 -0.006 0.000 0.255 77 D C -1.243 175.275 176.300 0.364 0.000 1.246 77 D CA -0.790 53.441 54.000 0.385 0.000 0.795 77 D CB 1.567 42.450 40.800 0.138 0.000 1.369 77 D HN 0.356 nan 8.370 nan 0.000 0.425 78 F N -1.715 118.338 119.950 0.171 0.000 2.668 78 F HA 0.758 5.280 4.527 -0.008 0.000 0.309 78 F C -1.334 174.503 175.800 0.063 0.000 1.117 78 F CA -1.140 56.898 58.000 0.063 0.000 0.951 78 F CB 1.316 40.292 39.000 -0.040 0.000 1.323 78 F HN 0.069 nan 8.300 nan 0.000 0.451 79 R N 1.090 121.744 120.500 0.256 0.000 2.368 79 R HA 0.703 5.039 4.340 -0.006 0.000 0.302 79 R C -0.697 175.785 176.300 0.304 0.000 1.002 79 R CA -0.481 55.712 56.100 0.155 0.000 0.929 79 R CB 1.623 31.987 30.300 0.106 0.000 1.073 79 R HN 0.896 nan 8.270 nan 0.000 0.464 80 T N 0.475 115.157 114.554 0.215 0.000 2.909 80 T HA 0.310 4.657 4.350 -0.006 0.000 0.299 80 T C -0.682 174.073 174.700 0.093 0.000 1.073 80 T CA -0.568 61.674 62.100 0.236 0.000 0.999 80 T CB 1.202 70.340 68.868 0.450 0.000 1.098 80 T HN 0.521 nan 8.240 nan 0.000 0.477 81 S N 2.174 117.902 115.700 0.046 0.000 2.558 81 S HA 0.301 4.767 4.470 -0.006 0.000 0.288 81 S C 1.598 176.166 174.600 -0.054 0.000 1.318 81 S CA 0.212 58.412 58.200 -0.000 0.000 1.056 81 S CB 0.213 63.401 63.200 -0.019 0.000 0.853 81 S HN 0.914 nan 8.310 nan 0.000 0.505 82 A N 4.224 126.994 122.820 -0.083 0.000 2.216 82 A HA 0.259 4.576 4.320 -0.006 0.000 0.214 82 A C 2.154 179.626 177.584 -0.186 0.000 1.160 82 A CA 1.271 53.169 52.037 -0.231 0.000 0.725 82 A CB -0.904 17.836 19.000 -0.434 0.000 0.784 82 A HN 1.173 nan 8.150 nan 0.000 0.472 83 A N -0.079 122.671 122.820 -0.117 0.000 2.016 83 A HA -0.028 4.288 4.320 -0.006 0.000 0.217 83 A C 1.556 179.069 177.584 -0.118 0.000 1.162 83 A CA 1.330 53.306 52.037 -0.100 0.000 0.662 83 A CB -0.241 18.717 19.000 -0.071 0.000 0.812 83 A HN 0.397 nan 8.150 nan 0.000 0.450 84 D N 0.099 120.396 120.400 -0.171 0.000 2.219 84 D HA 0.030 4.666 4.640 -0.006 0.000 0.205 84 D C 0.969 177.099 176.300 -0.284 0.000 0.970 84 D CA 1.073 54.880 54.000 -0.320 0.000 0.851 84 D CB -0.136 40.343 40.800 -0.535 0.000 0.943 84 D HN 0.717 nan 8.370 nan 0.000 0.488 85 I N -4.359 116.151 120.570 -0.101 0.000 2.957 85 I HA 0.471 4.638 4.170 -0.006 0.000 0.310 85 I C -0.505 175.717 176.117 0.175 0.000 1.063 85 I CA -1.495 59.868 61.300 0.105 0.000 1.033 85 I CB 1.602 39.729 38.000 0.211 0.000 1.230 85 I HN -0.235 nan 8.210 nan 0.000 0.447 86 W N 4.089 125.480 121.300 0.152 0.000 2.210 86 W HA 0.468 5.127 4.660 -0.000 0.000 0.330 86 W C -0.201 176.366 176.519 0.079 0.000 1.334 86 W CA 0.561 57.993 57.345 0.144 0.000 1.227 86 W CB 0.822 30.470 29.460 0.313 0.000 1.178 86 W HN 0.769 nan 8.180 nan 0.000 0.560 87 T N 4.983 118.981 114.554 -0.927 0.000 2.907 87 T HA 0.579 4.925 4.350 -0.006 0.000 0.292 87 T C -2.574 170.989 174.700 -1.895 0.000 1.043 87 T CA -2.258 59.149 62.100 -1.156 0.000 1.003 87 T CB 1.741 70.245 68.868 -0.608 0.000 1.084 87 T HN 0.321 nan 8.240 nan 0.000 0.483 88 P HA 0.206 nan 4.420 nan 0.000 0.271 88 P C -0.246 176.826 177.300 -0.381 0.000 1.218 88 P CA -0.165 62.386 63.100 -0.914 0.000 0.780 88 P CB 0.557 31.963 31.700 -0.490 0.000 0.901 89 D N 2.277 122.620 120.400 -0.095 0.000 2.881 89 D HA 0.042 4.679 4.640 -0.006 0.000 0.240 89 D C 0.269 176.664 176.300 0.158 0.000 1.249 89 D CA -0.315 53.714 54.000 0.049 0.000 0.839 89 D CB -0.461 40.433 40.800 0.157 0.000 1.042 89 D HN 0.098 nan 8.370 nan 0.000 0.475 90 I N 1.554 122.201 120.570 0.128 0.000 2.662 90 I HA 0.033 4.200 4.170 -0.006 0.000 0.285 90 I C 0.437 176.696 176.117 0.237 0.000 1.161 90 I CA 0.501 61.925 61.300 0.205 0.000 1.415 90 I CB -0.225 37.883 38.000 0.179 0.000 1.385 90 I HN -0.007 nan 8.210 nan 0.000 0.552 91 T N 4.987 119.695 114.554 0.256 0.000 2.893 91 T HA 0.613 4.959 4.350 -0.006 0.000 0.293 91 T C 0.079 174.759 174.700 -0.034 0.000 1.027 91 T CA -0.670 61.536 62.100 0.177 0.000 0.988 91 T CB 2.017 71.017 68.868 0.221 0.000 1.043 91 T HN 0.687 nan 8.240 nan 0.000 0.461 92 A N 1.571 124.254 122.820 -0.229 0.000 2.450 92 A HA 0.423 4.740 4.320 -0.006 0.000 0.255 92 A C 0.132 177.606 177.584 -0.185 0.000 1.096 92 A CA -0.119 51.478 52.037 -0.734 0.000 0.778 92 A CB -0.149 18.385 19.000 -0.776 0.000 1.031 92 A HN 0.891 nan 8.150 nan 0.000 0.494 93 Y N 1.387 121.582 120.300 -0.175 0.000 2.511 93 Y HA 0.064 4.609 4.550 -0.008 0.000 0.279 93 Y C 1.767 177.695 175.900 0.047 0.000 1.157 93 Y CA 0.598 58.734 58.100 0.059 0.000 1.300 93 Y CB -0.055 38.462 38.460 0.096 0.000 1.052 93 Y HN 0.718 nan 8.280 nan 0.000 0.529 94 S N -1.675 114.094 115.700 0.114 0.000 2.902 94 S HA 0.219 4.686 4.470 -0.006 0.000 0.250 94 S C 0.217 174.890 174.600 0.123 0.000 1.046 94 S CA -0.476 57.798 58.200 0.124 0.000 1.069 94 S CB -0.591 62.696 63.200 0.144 0.000 0.967 94 S HN 0.144 nan 8.310 nan 0.000 0.530 95 S N 1.461 117.207 115.700 0.076 0.000 2.593 95 S HA 0.383 4.850 4.470 -0.006 0.000 0.269 95 S C 0.964 175.604 174.600 0.066 0.000 1.334 95 S CA 0.363 58.617 58.200 0.090 0.000 1.015 95 S CB 0.909 64.133 63.200 0.040 0.000 0.912 95 S HN 0.642 nan 8.310 nan 0.000 0.541 96 T N -1.736 112.855 114.554 0.062 0.000 3.040 96 T HA 0.332 4.678 4.350 -0.006 0.000 0.266 96 T C 0.364 175.076 174.700 0.019 0.000 1.005 96 T CA -0.661 61.458 62.100 0.031 0.000 0.906 96 T CB -0.341 68.537 68.868 0.017 0.000 1.082 96 T HN 0.938 nan 8.240 nan 0.000 0.531 97 R N -0.267 120.247 120.500 0.024 0.000 2.733 97 R HA 0.612 4.948 4.340 -0.006 0.000 0.272 97 R C -3.479 172.825 176.300 0.008 0.000 1.029 97 R CA -2.037 54.069 56.100 0.011 0.000 0.888 97 R CB -0.648 29.659 30.300 0.011 0.000 1.251 97 R HN -0.127 nan 8.270 nan 0.000 0.464 98 P HA 0.058 nan 4.420 nan 0.000 0.267 98 P C -0.144 177.160 177.300 0.007 0.000 1.205 98 P CA -0.438 62.654 63.100 -0.013 0.000 0.765 98 P CB 0.501 32.189 31.700 -0.021 0.000 0.828 99 V N 4.027 123.951 119.914 0.017 0.000 2.720 99 V HA -0.109 4.007 4.120 -0.006 0.000 0.307 99 V C 0.817 176.916 176.094 0.008 0.000 1.071 99 V CA 0.630 62.950 62.300 0.033 0.000 1.199 99 V CB -0.431 31.432 31.823 0.065 0.000 0.900 99 V HN 0.524 nan 8.190 nan 0.000 0.494 100 Q N 2.980 122.777 119.800 -0.005 0.000 2.290 100 Q HA 0.469 4.806 4.340 -0.006 0.000 0.259 100 Q C -0.893 175.084 176.000 -0.038 0.000 0.941 100 Q CA -0.629 55.163 55.803 -0.018 0.000 0.912 100 Q CB 2.085 30.812 28.738 -0.018 0.000 1.244 100 Q HN 0.626 nan 8.270 nan 0.000 0.441 101 V N 4.989 124.885 119.914 -0.029 0.000 2.432 101 V HA 0.081 4.197 4.120 -0.006 0.000 0.271 101 V C 0.880 176.946 176.094 -0.045 0.000 1.046 101 V CA 0.098 62.374 62.300 -0.039 0.000 0.945 101 V CB 0.756 32.571 31.823 -0.013 0.000 0.992 101 V HN 0.801 nan 8.190 nan 0.000 0.471 102 L N 3.474 124.658 121.223 -0.065 0.000 2.513 102 L HA 0.190 4.526 4.340 -0.006 0.000 0.222 102 L C 1.020 177.851 176.870 -0.064 0.000 1.096 102 L CA 0.280 55.086 54.840 -0.057 0.000 0.857 102 L CB 0.201 42.229 42.059 -0.053 0.000 1.026 102 L HN 0.776 nan 8.230 nan 0.000 0.469 103 S N -0.962 114.688 115.700 -0.083 0.000 2.638 103 S HA 0.704 5.170 4.470 -0.006 0.000 0.302 103 S C -2.749 171.819 174.600 -0.052 0.000 1.096 103 S CA -1.474 56.668 58.200 -0.096 0.000 0.953 103 S CB 1.407 64.502 63.200 -0.175 0.000 1.107 103 S HN -0.199 nan 8.310 nan 0.000 0.503 104 P HA 0.284 nan 4.420 nan 0.000 0.276 104 P C -0.849 176.490 177.300 0.064 0.000 1.230 104 P CA -0.370 62.736 63.100 0.010 0.000 0.776 104 P CB 0.275 31.978 31.700 0.006 0.000 0.888 105 Q N 2.788 122.655 119.800 0.111 0.000 3.004 105 Q HA 0.265 4.601 4.340 -0.006 0.000 0.256 105 Q C -0.114 176.022 176.000 0.227 0.000 1.387 105 Q CA 0.396 56.348 55.803 0.249 0.000 0.962 105 Q CB -0.553 28.303 28.738 0.197 0.000 1.676 105 Q HN 0.513 nan 8.270 nan 0.000 0.568 106 I N 0.138 120.873 120.570 0.275 0.000 2.608 106 I HA 0.649 4.816 4.170 -0.006 0.000 0.295 106 I C -0.359 175.911 176.117 0.255 0.000 1.049 106 I CA -1.040 60.363 61.300 0.172 0.000 1.063 106 I CB 2.129 40.186 38.000 0.095 0.000 1.248 106 I HN 0.203 nan 8.210 nan 0.000 0.424 107 A N 5.033 127.936 122.820 0.138 0.000 2.386 107 A HA 0.914 5.230 4.320 -0.006 0.000 0.308 107 A C -1.055 176.520 177.584 -0.015 0.000 1.128 107 A CA -0.613 51.494 52.037 0.117 0.000 0.789 107 A CB 1.780 20.777 19.000 -0.006 0.000 1.325 107 A HN 0.402 nan 8.150 nan 0.000 0.437 108 V N 0.956 120.821 119.914 -0.082 0.000 2.448 108 V HA 0.497 4.614 4.120 -0.006 0.000 0.295 108 V C -0.506 175.420 176.094 -0.280 0.000 1.025 108 V CA -0.507 61.696 62.300 -0.162 0.000 0.859 108 V CB 1.258 33.020 31.823 -0.102 0.000 0.988 108 V HN 0.619 nan 8.190 nan 0.000 0.431 109 V N 3.735 123.378 119.914 -0.453 0.000 2.459 109 V HA 0.590 4.707 4.120 -0.006 0.000 0.295 109 V C 0.255 176.204 176.094 -0.241 0.000 1.029 109 V CA -0.227 61.795 62.300 -0.463 0.000 0.874 109 V CB 2.039 33.420 31.823 -0.736 0.000 0.985 109 V HN 0.944 nan 8.190 nan 0.000 0.438 110 T N 2.009 116.455 114.554 -0.181 0.000 2.912 110 T HA 0.317 4.663 4.350 -0.006 0.000 0.288 110 T C 1.034 175.374 174.700 -0.601 0.000 1.030 110 T CA -0.149 61.822 62.100 -0.214 0.000 1.020 110 T CB 1.251 69.975 68.868 -0.240 0.000 1.056 110 T HN 1.001 nan 8.240 nan 0.000 0.480 111 H N 0.868 119.329 119.070 -1.015 0.000 2.492 111 H HA -0.107 4.445 4.556 -0.006 0.000 0.296 111 H C 1.421 176.191 175.328 -0.931 0.000 1.095 111 H CA 1.933 56.872 56.048 -1.849 0.000 1.281 111 H CB -0.053 28.863 29.762 -1.411 0.000 1.374 111 H HN 0.547 nan 8.280 nan 0.000 0.545 112 D N -0.377 119.402 120.400 -1.035 0.000 2.355 112 D HA 0.059 4.695 4.640 -0.006 0.000 0.218 112 D C 1.662 177.744 176.300 -0.363 0.000 1.004 112 D CA 0.638 54.262 54.000 -0.626 0.000 0.880 112 D CB -0.310 40.141 40.800 -0.582 0.000 0.911 112 D HN 0.672 nan 8.370 nan 0.000 0.528 113 G N -0.431 108.166 108.800 -0.338 0.000 2.159 113 G HA2 -0.229 3.728 3.960 -0.006 0.000 0.227 113 G HA3 -0.229 3.728 3.960 -0.006 0.000 0.227 113 G C 0.108 174.876 174.900 -0.220 0.000 0.986 113 G CA 0.066 45.057 45.100 -0.182 0.000 0.651 113 G HN 0.365 nan 8.290 nan 0.000 0.523 114 S N -0.066 115.464 115.700 -0.283 0.000 2.528 114 S HA 0.531 4.997 4.470 -0.006 0.000 0.277 114 S C 0.470 174.831 174.600 -0.399 0.000 1.297 114 S CA -0.144 57.867 58.200 -0.315 0.000 1.052 114 S CB 1.792 64.826 63.200 -0.276 0.000 0.917 114 S HN 0.685 nan 8.310 nan 0.000 0.492 115 V N 4.940 124.473 119.914 -0.636 0.000 2.459 115 V HA 0.482 4.599 4.120 -0.006 0.000 0.295 115 V C -0.220 175.444 176.094 -0.716 0.000 1.029 115 V CA -0.720 61.101 62.300 -0.798 0.000 0.874 115 V CB 1.512 32.535 31.823 -1.334 0.000 0.985 115 V HN 0.817 nan 8.190 nan 0.000 0.438 116 M N 5.895 125.254 119.600 -0.402 0.000 2.227 116 M HA 0.667 5.143 4.480 -0.006 0.000 0.335 116 M C -1.620 174.660 176.300 -0.033 0.000 1.053 116 M CA -0.452 54.724 55.300 -0.206 0.000 0.973 116 M CB 1.250 33.769 32.600 -0.135 0.000 1.623 116 M HN 0.557 nan 8.290 nan 0.000 0.434 117 F N 6.825 126.703 119.950 -0.119 0.000 2.617 117 F HA 0.638 5.158 4.527 -0.012 0.000 0.325 117 F C -1.692 174.113 175.800 0.007 0.000 1.179 117 F CA -1.155 56.840 58.000 -0.007 0.000 0.965 117 F CB 1.211 40.308 39.000 0.161 0.000 1.232 117 F HN 0.528 nan 8.300 nan 0.000 0.461 118 I N 8.322 128.630 120.570 -0.437 0.000 2.782 118 I HA 0.257 4.423 4.170 -0.006 0.000 0.279 118 I C -2.478 173.315 176.117 -0.539 0.000 1.247 118 I CA -1.601 59.453 61.300 -0.409 0.000 1.062 118 I CB 1.073 38.934 38.000 -0.232 0.000 1.421 118 I HN 0.304 nan 8.210 nan 0.000 0.558 119 P HA 0.228 nan 4.420 nan 0.000 0.276 119 P C -0.175 176.974 177.300 -0.251 0.000 1.235 119 P CA -0.093 62.715 63.100 -0.486 0.000 0.772 119 P CB 1.418 32.836 31.700 -0.470 0.000 0.871 120 A N 4.312 126.998 122.820 -0.223 0.000 2.401 120 A HA 0.331 4.647 4.320 -0.006 0.000 0.259 120 A C 0.108 177.603 177.584 -0.149 0.000 1.103 120 A CA -0.071 51.917 52.037 -0.081 0.000 0.789 120 A CB 0.087 19.044 19.000 -0.072 0.000 1.035 120 A HN 0.602 nan 8.150 nan 0.000 0.491 121 Q N 0.654 120.279 119.800 -0.292 0.000 2.389 121 Q HA 0.432 4.768 4.340 -0.006 0.000 0.277 121 Q C -0.832 174.912 176.000 -0.427 0.000 1.082 121 Q CA -0.768 54.816 55.803 -0.366 0.000 0.810 121 Q CB 2.874 31.358 28.738 -0.423 0.000 1.374 121 Q HN 0.778 nan 8.270 nan 0.000 0.422 122 R N 2.085 122.462 120.500 -0.206 0.000 2.338 122 R HA 0.546 4.883 4.340 -0.006 0.000 0.317 122 R C -1.658 174.632 176.300 -0.016 0.000 0.968 122 R CA -0.578 55.456 56.100 -0.110 0.000 0.849 122 R CB 0.820 31.093 30.300 -0.045 0.000 1.128 122 R HN 0.551 nan 8.270 nan 0.000 0.448 123 L N 2.658 123.938 121.223 0.094 0.000 2.381 123 L HA 0.421 4.758 4.340 -0.006 0.000 0.274 123 L C -1.176 175.853 176.870 0.265 0.000 0.988 123 L CA -0.042 54.927 54.840 0.215 0.000 0.824 123 L CB 2.367 44.662 42.059 0.392 0.000 1.263 123 L HN 0.475 nan 8.230 nan 0.000 0.410 124 S N 5.267 121.087 115.700 0.200 0.000 2.457 124 S HA 0.732 5.199 4.470 -0.006 0.000 0.289 124 S C -0.720 174.025 174.600 0.242 0.000 1.163 124 S CA -0.335 57.970 58.200 0.174 0.000 1.078 124 S CB 0.271 63.515 63.200 0.072 0.000 0.987 124 S HN 0.515 nan 8.310 nan 0.000 0.482 125 F N 0.241 120.197 119.950 0.011 0.000 2.650 125 F HA 0.689 5.211 4.527 -0.009 0.000 0.320 125 F C -0.823 174.977 175.800 0.000 0.000 1.091 125 F CA -1.686 56.312 58.000 -0.005 0.000 0.962 125 F CB 1.028 40.013 39.000 -0.026 0.000 1.363 125 F HN 0.242 nan 8.300 nan 0.000 0.482 126 M N 2.989 122.567 119.600 -0.036 0.000 2.220 126 M HA 0.355 4.831 4.480 -0.006 0.000 0.343 126 M C -0.959 175.212 176.300 -0.216 0.000 1.470 126 M CA -0.055 55.180 55.300 -0.109 0.000 1.161 126 M CB 0.487 33.101 32.600 0.023 0.000 1.737 126 M HN 0.694 nan 8.290 nan 0.000 0.464 127 c N 3.965 122.379 118.600 -0.311 0.000 2.705 127 c HA 0.322 4.889 4.570 -0.006 0.000 0.369 127 c C -1.095 172.917 174.090 -0.130 0.000 1.069 127 c CA -0.965 55.215 56.329 -0.248 0.000 1.260 127 c CB 1.124 43.319 42.510 -0.525 0.000 1.764 127 c HN 0.849 nan 8.230 nan 0.000 0.469 128 D N 6.968 127.334 120.400 -0.058 0.000 2.365 128 D HA 0.342 4.978 4.640 -0.006 0.000 0.237 128 D C -1.271 175.000 176.300 -0.048 0.000 1.190 128 D CA -1.718 52.255 54.000 -0.045 0.000 0.867 128 D CB 1.451 42.233 40.800 -0.032 0.000 1.050 128 D HN 0.542 nan 8.370 nan 0.000 0.491 129 P HA 0.042 nan 4.420 nan 0.000 0.255 129 P C -0.139 177.090 177.300 -0.120 0.000 1.301 129 P CA -0.222 62.826 63.100 -0.087 0.000 0.817 129 P CB -0.181 31.504 31.700 -0.025 0.000 1.259 130 T N 0.957 115.462 114.554 -0.083 0.000 2.866 130 T HA 0.271 4.617 4.350 -0.006 0.000 0.293 130 T C 1.512 176.152 174.700 -0.100 0.000 1.005 130 T CA 1.592 63.650 62.100 -0.070 0.000 1.162 130 T CB -0.288 68.551 68.868 -0.049 0.000 0.968 130 T HN 0.403 nan 8.240 nan 0.000 0.530 131 G N 2.156 110.906 108.800 -0.083 0.000 2.176 131 G HA2 -0.280 3.676 3.960 -0.006 0.000 0.232 131 G HA3 -0.280 3.676 3.960 -0.006 0.000 0.232 131 G C 1.045 175.874 174.900 -0.118 0.000 0.986 131 G CA 0.152 45.198 45.100 -0.090 0.000 0.643 131 G HN 0.685 nan 8.290 nan 0.000 0.522 132 V N 2.026 121.854 119.914 -0.143 0.000 2.490 132 V HA -0.029 4.088 4.120 -0.006 0.000 0.250 132 V C 2.077 178.172 176.094 0.001 0.000 1.061 132 V CA 2.751 64.968 62.300 -0.138 0.000 1.064 132 V CB -0.166 31.579 31.823 -0.129 0.000 0.670 132 V HN 0.659 nan 8.190 nan 0.000 0.461 133 D N 0.078 120.485 120.400 0.012 0.000 2.413 133 D HA 0.068 4.704 4.640 -0.006 0.000 0.237 133 D C 0.492 176.792 176.300 0.001 0.000 1.171 133 D CA 0.654 54.667 54.000 0.023 0.000 0.839 133 D CB -0.144 40.672 40.800 0.027 0.000 0.950 133 D HN 0.587 nan 8.370 nan 0.000 0.499 134 S N -1.914 113.777 115.700 -0.016 0.000 2.632 134 S HA 0.336 4.802 4.470 -0.006 0.000 0.289 134 S C 0.821 175.408 174.600 -0.021 0.000 1.115 134 S CA -0.815 57.374 58.200 -0.019 0.000 0.889 134 S CB 2.635 65.818 63.200 -0.028 0.000 1.116 134 S HN -0.081 nan 8.310 nan 0.000 0.486 135 E N 0.629 120.819 120.200 -0.016 0.000 2.058 135 E HA -0.200 4.146 4.350 -0.006 0.000 0.194 135 E C 1.379 177.967 176.600 -0.021 0.000 0.997 135 E CA 1.908 58.300 56.400 -0.013 0.000 0.801 135 E CB -0.154 29.540 29.700 -0.011 0.000 0.746 135 E HN 0.788 nan 8.360 nan 0.000 0.450 136 E N -0.489 119.693 120.200 -0.030 0.000 2.150 136 E HA 0.038 4.384 4.350 -0.006 0.000 0.193 136 E C 0.856 177.419 176.600 -0.061 0.000 0.985 136 E CA 0.716 57.093 56.400 -0.038 0.000 0.814 136 E CB -0.057 29.620 29.700 -0.038 0.000 0.752 136 E HN 0.398 nan 8.360 nan 0.000 0.466 137 G N -0.070 108.679 108.800 -0.084 0.000 2.760 137 G HA2 -0.017 3.940 3.960 -0.006 0.000 0.246 137 G HA3 -0.017 3.940 3.960 -0.006 0.000 0.246 137 G C -0.330 174.429 174.900 -0.235 0.000 1.359 137 G CA -0.650 44.356 45.100 -0.158 0.000 0.861 137 G HN 0.542 nan 8.290 nan 0.000 0.541 138 A N -0.920 121.626 122.820 -0.457 0.000 2.311 138 A HA 0.939 5.255 4.320 -0.006 0.000 0.334 138 A C 0.288 177.645 177.584 -0.378 0.000 1.139 138 A CA 0.574 52.330 52.037 -0.469 0.000 0.830 138 A CB 1.602 20.197 19.000 -0.675 0.000 1.234 138 A HN 1.598 nan 8.150 nan 0.000 0.483 139 T N 0.616 115.081 114.554 -0.149 0.000 2.824 139 T HA 0.552 4.898 4.350 -0.006 0.000 0.282 139 T C -0.889 173.872 174.700 0.100 0.000 0.993 139 T CA -0.166 61.941 62.100 0.012 0.000 0.967 139 T CB 0.723 69.597 68.868 0.010 0.000 0.960 139 T HN 0.740 nan 8.240 nan 0.000 0.441 140 c N 2.268 121.007 118.600 0.231 0.000 2.994 140 c HA 0.993 5.559 4.570 -0.006 0.000 0.304 140 c C -0.165 174.063 174.090 0.230 0.000 1.273 140 c CA -0.654 55.834 56.329 0.264 0.000 1.537 140 c CB 1.331 44.075 42.510 0.390 0.000 2.001 140 c HN 1.069 nan 8.230 nan 0.000 0.471 141 A N 0.888 123.841 122.820 0.222 0.000 2.475 141 A HA 0.891 5.208 4.320 -0.006 0.000 0.301 141 A C -1.484 176.147 177.584 0.078 0.000 1.059 141 A CA -0.483 51.616 52.037 0.103 0.000 0.710 141 A CB 1.634 20.671 19.000 0.061 0.000 1.288 141 A HN 1.351 nan 8.150 nan 0.000 0.408 142 V N 1.944 121.785 119.914 -0.121 0.000 2.733 142 V HA 0.546 4.662 4.120 -0.006 0.000 0.306 142 V C -1.024 174.927 176.094 -0.237 0.000 1.084 142 V CA -0.707 61.444 62.300 -0.248 0.000 0.905 142 V CB 1.919 33.338 31.823 -0.672 0.000 1.010 142 V HN 0.912 nan 8.190 nan 0.000 0.424 143 K N 5.776 126.039 120.400 -0.228 0.000 2.172 143 K HA 0.602 4.918 4.320 -0.006 0.000 0.276 143 K C -1.466 174.764 176.600 -0.616 0.000 1.013 143 K CA -0.119 56.041 56.287 -0.211 0.000 0.913 143 K CB 1.571 34.071 32.500 0.001 0.000 1.055 143 K HN 0.563 nan 8.250 nan 0.000 0.461 144 F N 0.498 120.217 119.950 -0.384 0.000 2.507 144 F HA 0.581 5.103 4.527 -0.009 0.000 0.325 144 F C 0.707 176.294 175.800 -0.354 0.000 1.116 144 F CA -0.406 57.375 58.000 -0.366 0.000 0.930 144 F CB 2.421 41.426 39.000 0.009 0.000 1.146 144 F HN 0.649 nan 8.300 nan 0.000 0.447 145 G N 0.497 109.139 108.800 -0.263 0.000 2.550 145 G HA2 0.381 4.337 3.960 -0.006 0.000 0.293 145 G HA3 0.381 4.337 3.960 -0.006 0.000 0.293 145 G C -1.506 173.627 174.900 0.387 0.000 1.402 145 G CA -0.883 44.310 45.100 0.155 0.000 0.784 145 G HN 0.580 nan 8.290 nan 0.000 0.482 146 S N -0.815 115.143 115.700 0.431 0.000 2.563 146 S HA 0.087 4.553 4.470 -0.006 0.000 0.284 146 S C 0.876 175.810 174.600 0.556 0.000 1.331 146 S CA 0.038 58.513 58.200 0.458 0.000 1.047 146 S CB 0.299 63.763 63.200 0.440 0.000 0.859 146 S HN 0.572 nan 8.310 nan 0.000 0.514 147 W N 3.894 125.345 121.300 0.251 0.000 2.576 147 W HA 0.073 4.735 4.660 0.004 0.000 0.275 147 W C 1.184 177.729 176.519 0.043 0.000 1.241 147 W CA 1.060 58.485 57.345 0.134 0.000 1.328 147 W CB 0.190 29.702 29.460 0.087 0.000 1.092 147 W HN 0.707 nan 8.180 nan 0.000 0.586 148 V N -3.427 116.571 119.914 0.141 0.000 3.562 148 V HA 0.287 4.403 4.120 -0.006 0.000 0.270 148 V C -0.460 175.570 176.094 -0.106 0.000 1.418 148 V CA -0.127 62.127 62.300 -0.078 0.000 1.033 148 V CB -0.730 30.995 31.823 -0.163 0.000 0.820 148 V HN -0.069 nan 8.190 nan 0.000 0.441 149 Y N 2.577 122.983 120.300 0.177 0.000 2.342 149 Y HA 0.728 5.273 4.550 -0.007 0.000 0.334 149 Y C 1.087 176.965 175.900 -0.037 0.000 1.067 149 Y CA -0.007 58.151 58.100 0.096 0.000 1.128 149 Y CB 1.715 40.240 38.460 0.109 0.000 1.200 149 Y HN 0.289 nan 8.280 nan 0.000 0.464 150 S N 0.483 116.075 115.700 -0.181 0.000 2.661 150 S HA 0.334 4.801 4.470 -0.006 0.000 0.265 150 S C 1.462 175.845 174.600 -0.361 0.000 1.225 150 S CA -0.252 57.438 58.200 -0.849 0.000 0.986 150 S CB 0.939 63.497 63.200 -1.070 0.000 1.008 150 S HN 0.921 nan 8.310 nan 0.000 0.565 151 G N -0.462 108.064 108.800 -0.457 0.000 2.509 151 G HA2 -0.020 3.936 3.960 -0.006 0.000 0.218 151 G HA3 -0.020 3.936 3.960 -0.006 0.000 0.218 151 G C 0.553 175.432 174.900 -0.035 0.000 1.124 151 G CA 0.193 45.168 45.100 -0.207 0.000 0.776 151 G HN 0.597 nan 8.290 nan 0.000 0.547 152 F N 0.435 120.341 119.950 -0.073 0.000 2.811 152 F HA 0.278 4.802 4.527 -0.006 0.000 0.301 152 F C 2.107 177.892 175.800 -0.024 0.000 1.151 152 F CA -0.064 57.914 58.000 -0.037 0.000 1.412 152 F CB 0.190 39.168 39.000 -0.036 0.000 1.113 152 F HN 0.253 nan 8.300 nan 0.000 0.579 153 E N -0.728 119.553 120.200 0.135 0.000 2.629 153 E HA 0.295 4.642 4.350 -0.006 0.000 0.197 153 E C 0.197 176.773 176.600 -0.040 0.000 0.955 153 E CA 0.190 56.620 56.400 0.051 0.000 1.191 153 E CB 0.817 30.601 29.700 0.139 0.000 1.175 153 E HN 0.016 nan 8.360 nan 0.000 0.501 154 I N 2.229 122.798 120.570 -0.003 0.000 2.355 154 I HA 0.257 4.423 4.170 -0.006 0.000 0.288 154 I C -0.946 175.209 176.117 0.062 0.000 0.999 154 I CA -0.749 60.561 61.300 0.017 0.000 1.163 154 I CB 1.323 39.357 38.000 0.057 0.000 1.316 154 I HN 0.040 nan 8.210 nan 0.000 0.454 155 D N 7.093 127.533 120.400 0.067 0.000 2.175 155 D HA 0.550 5.187 4.640 -0.006 0.000 0.248 155 D C -0.845 175.509 176.300 0.090 0.000 1.047 155 D CA -0.131 53.916 54.000 0.078 0.000 0.883 155 D CB 1.387 42.233 40.800 0.077 0.000 1.180 155 D HN 0.292 nan 8.370 nan 0.000 0.438 156 L N 2.906 124.187 121.223 0.096 0.000 2.331 156 L HA 0.552 4.888 4.340 -0.006 0.000 0.275 156 L C 0.190 177.109 176.870 0.083 0.000 1.022 156 L CA -0.856 54.043 54.840 0.099 0.000 0.812 156 L CB 1.497 43.626 42.059 0.116 0.000 1.257 156 L HN 0.433 nan 8.230 nan 0.000 0.435 157 K N 0.226 120.670 120.400 0.073 0.000 2.512 157 K HA 0.736 5.052 4.320 -0.006 0.000 0.263 157 K C -1.133 175.495 176.600 0.046 0.000 0.966 157 K CA -0.702 55.620 56.287 0.059 0.000 0.851 157 K CB 2.302 34.834 32.500 0.052 0.000 1.395 157 K HN 0.561 nan 8.250 nan 0.000 0.440 158 T N -1.286 113.293 114.554 0.040 0.000 2.885 158 T HA 0.268 4.614 4.350 -0.006 0.000 0.285 158 T C 0.034 174.747 174.700 0.021 0.000 1.019 158 T CA -0.730 61.387 62.100 0.028 0.000 1.010 158 T CB 1.469 70.361 68.868 0.039 0.000 1.022 158 T HN 0.534 nan 8.240 nan 0.000 0.466 159 D N 0.925 121.332 120.400 0.011 0.000 2.178 159 D HA 0.057 4.693 4.640 -0.006 0.000 0.202 159 D C 0.963 177.271 176.300 0.012 0.000 0.974 159 D CA 1.367 55.372 54.000 0.009 0.000 0.841 159 D CB 0.298 41.100 40.800 0.002 0.000 0.953 159 D HN 0.740 nan 8.370 nan 0.000 0.478 160 T N -0.636 113.927 114.554 0.015 0.000 2.868 160 T HA 0.139 4.486 4.350 -0.006 0.000 0.306 160 T C -0.399 174.315 174.700 0.024 0.000 1.224 160 T CA -0.762 61.348 62.100 0.017 0.000 1.012 160 T CB 1.899 70.775 68.868 0.014 0.000 1.221 160 T HN -0.103 nan 8.240 nan 0.000 0.499 161 D N 1.135 121.548 120.400 0.022 0.000 2.348 161 D HA 0.000 4.636 4.640 -0.006 0.000 0.211 161 D C 0.013 176.324 176.300 0.019 0.000 0.998 161 D CA 0.055 54.069 54.000 0.023 0.000 0.873 161 D CB 0.353 41.164 40.800 0.018 0.000 0.925 161 D HN 0.357 nan 8.370 nan 0.000 0.524 162 Q N 1.378 121.188 119.800 0.017 0.000 2.274 162 Q HA 0.284 4.621 4.340 -0.006 0.000 0.256 162 Q C -0.123 175.888 176.000 0.019 0.000 0.927 162 Q CA -0.613 55.197 55.803 0.012 0.000 0.939 162 Q CB 2.586 31.330 28.738 0.009 0.000 1.201 162 Q HN 0.009 nan 8.270 nan 0.000 0.426 163 V N 2.808 122.730 119.914 0.012 0.000 2.655 163 V HA -0.086 4.030 4.120 -0.006 0.000 0.300 163 V C 0.557 176.664 176.094 0.021 0.000 1.044 163 V CA -0.164 62.150 62.300 0.022 0.000 1.095 163 V CB 0.692 32.509 31.823 -0.010 0.000 0.952 163 V HN 0.651 nan 8.190 nan 0.000 0.485 164 D N 4.587 125.008 120.400 0.035 0.000 2.363 164 D HA 0.075 4.712 4.640 -0.006 0.000 0.263 164 D C 0.494 176.816 176.300 0.036 0.000 1.258 164 D CA 0.337 54.356 54.000 0.032 0.000 0.907 164 D CB 0.638 41.459 40.800 0.035 0.000 1.107 164 D HN 0.476 nan 8.370 nan 0.000 0.495 165 L N 2.924 124.167 121.223 0.034 0.000 2.728 165 L HA 0.033 4.369 4.340 -0.006 0.000 0.238 165 L C 2.042 178.963 176.870 0.084 0.000 1.143 165 L CA -0.028 54.844 54.840 0.055 0.000 0.937 165 L CB 0.034 42.094 42.059 0.001 0.000 1.225 165 L HN 0.362 nan 8.230 nan 0.000 0.507 166 S N -1.906 113.829 115.700 0.059 0.000 2.507 166 S HA -0.049 4.417 4.470 -0.006 0.000 0.235 166 S C 1.400 176.038 174.600 0.064 0.000 0.988 166 S CA 0.703 58.937 58.200 0.057 0.000 0.944 166 S CB -0.060 63.165 63.200 0.042 0.000 0.762 166 S HN 0.287 nan 8.310 nan 0.000 0.526 167 S N 0.128 115.864 115.700 0.059 0.000 2.602 167 S HA 0.311 4.778 4.470 -0.006 0.000 0.240 167 S C -0.337 174.296 174.600 0.055 0.000 0.992 167 S CA -0.722 57.498 58.200 0.033 0.000 0.971 167 S CB -0.257 62.920 63.200 -0.039 0.000 0.855 167 S HN 0.613 nan 8.310 nan 0.000 0.481 168 Y N 2.869 123.172 120.300 0.005 0.000 2.526 168 Y HA 0.130 4.677 4.550 -0.006 0.000 0.330 168 Y C 0.149 176.104 175.900 0.090 0.000 1.156 168 Y CA -0.958 57.163 58.100 0.035 0.000 1.419 168 Y CB 0.054 38.531 38.460 0.027 0.000 1.250 168 Y HN 0.318 nan 8.280 nan 0.000 0.540 169 Y N 6.483 126.408 120.300 -0.624 0.000 2.770 169 Y HA 0.138 4.686 4.550 -0.003 0.000 0.342 169 Y C 1.062 176.831 175.900 -0.219 0.000 1.221 169 Y CA -0.285 57.584 58.100 -0.385 0.000 1.560 169 Y CB 0.260 38.484 38.460 -0.393 0.000 1.213 169 Y HN 0.794 nan 8.280 nan 0.000 0.525 170 A N 3.635 126.260 122.820 -0.326 0.000 2.070 170 A HA -0.124 4.192 4.320 -0.006 0.000 0.220 170 A C 1.881 179.196 177.584 -0.449 0.000 1.159 170 A CA 1.818 53.703 52.037 -0.253 0.000 0.656 170 A CB -0.296 18.622 19.000 -0.138 0.000 0.800 170 A HN 0.625 nan 8.150 nan 0.000 0.453 171 S N -0.433 114.620 115.700 -1.077 0.000 2.601 171 S HA 0.246 4.712 4.470 -0.006 0.000 0.244 171 S C 0.547 174.757 174.600 -0.650 0.000 1.001 171 S CA -0.077 57.635 58.200 -0.814 0.000 0.984 171 S CB -0.177 62.646 63.200 -0.629 0.000 0.842 171 S HN 0.519 nan 8.310 nan 0.000 0.474 172 S N 1.611 117.012 115.700 -0.498 0.000 2.569 172 S HA 0.094 4.560 4.470 -0.006 0.000 0.274 172 S C 1.436 176.022 174.600 -0.025 0.000 1.353 172 S CA -0.162 58.025 58.200 -0.023 0.000 1.023 172 S CB 0.405 63.650 63.200 0.075 0.000 0.876 172 S HN 0.216 nan 8.310 nan 0.000 0.540 173 K N 1.770 122.141 120.400 -0.048 0.000 2.209 173 K HA -0.030 4.286 4.320 -0.006 0.000 0.204 173 K C -0.330 175.979 176.600 -0.485 0.000 1.048 173 K CA 1.245 57.340 56.287 -0.319 0.000 0.940 173 K CB -0.266 31.930 32.500 -0.507 0.000 0.729 173 K HN 0.634 nan 8.250 nan 0.000 0.451 174 Y N 1.162 121.575 120.300 0.189 0.000 2.376 174 Y HA 0.200 4.746 4.550 -0.007 0.000 0.340 174 Y C 0.207 176.271 175.900 0.274 0.000 0.965 174 Y CA -1.470 56.777 58.100 0.246 0.000 1.078 174 Y CB 1.358 40.011 38.460 0.322 0.000 1.193 174 Y HN -0.019 nan 8.280 nan 0.000 0.452 175 E N 2.682 123.072 120.200 0.317 0.000 2.214 175 E HA 0.526 4.873 4.350 -0.006 0.000 0.274 175 E C -1.030 175.618 176.600 0.079 0.000 0.977 175 E CA -0.852 55.651 56.400 0.171 0.000 0.827 175 E CB 1.620 31.382 29.700 0.104 0.000 1.130 175 E HN 0.340 nan 8.360 nan 0.000 0.394 176 I N 3.661 124.136 120.570 -0.158 0.000 2.325 176 I HA 0.046 4.213 4.170 -0.006 0.000 0.291 176 I C 1.115 177.197 176.117 -0.058 0.000 1.019 176 I CA -0.365 60.844 61.300 -0.152 0.000 1.302 176 I CB 0.608 38.372 38.000 -0.393 0.000 1.401 176 I HN 0.782 nan 8.210 nan 0.000 0.485 177 L N 4.161 125.389 121.223 0.008 0.000 2.127 177 L HA 0.017 4.353 4.340 -0.006 0.000 0.203 177 L C 0.839 177.703 176.870 -0.010 0.000 1.080 177 L CA 0.789 55.630 54.840 0.002 0.000 0.768 177 L CB -0.096 41.972 42.059 0.014 0.000 0.924 177 L HN 0.837 nan 8.230 nan 0.000 0.444 178 S N -1.406 114.291 115.700 -0.006 0.000 2.567 178 S HA 0.759 5.226 4.470 -0.006 0.000 0.270 178 S C -1.180 173.411 174.600 -0.017 0.000 1.152 178 S CA -0.346 57.844 58.200 -0.015 0.000 0.835 178 S CB 2.307 65.504 63.200 -0.005 0.000 1.115 178 S HN 0.095 nan 8.310 nan 0.000 0.459 179 A N 1.553 124.355 122.820 -0.030 0.000 2.466 179 A HA 0.805 5.121 4.320 -0.006 0.000 0.284 179 A C -0.240 177.323 177.584 -0.034 0.000 1.049 179 A CA -0.178 51.834 52.037 -0.041 0.000 0.760 179 A CB 1.028 19.986 19.000 -0.070 0.000 1.274 179 A HN 1.852 nan 8.150 nan 0.000 0.412 180 T N -0.082 114.452 114.554 -0.034 0.000 2.908 180 T HA 0.746 5.092 4.350 -0.006 0.000 0.290 180 T C -0.678 174.002 174.700 -0.033 0.000 1.034 180 T CA -0.627 61.461 62.100 -0.021 0.000 1.010 180 T CB 1.602 70.466 68.868 -0.007 0.000 1.068 180 T HN 0.935 nan 8.240 nan 0.000 0.481 181 Q N 0.961 120.760 119.800 -0.002 0.000 2.347 181 Q HA 0.568 4.905 4.340 -0.006 0.000 0.265 181 Q C -1.448 174.577 176.000 0.042 0.000 1.024 181 Q CA -0.865 54.951 55.803 0.021 0.000 0.731 181 Q CB 1.501 30.297 28.738 0.097 0.000 1.245 181 Q HN 0.614 nan 8.270 nan 0.000 0.472 182 T N 2.271 116.849 114.554 0.040 0.000 2.809 182 T HA 0.353 4.699 4.350 -0.006 0.000 0.284 182 T C -0.544 174.193 174.700 0.061 0.000 0.992 182 T CA -0.730 61.396 62.100 0.044 0.000 0.957 182 T CB 1.442 70.329 68.868 0.031 0.000 0.942 182 T HN 0.541 nan 8.240 nan 0.000 0.439 183 R N 2.900 123.438 120.500 0.065 0.000 2.489 183 R HA 0.180 4.516 4.340 -0.006 0.000 0.287 183 R C -0.641 175.700 176.300 0.069 0.000 1.053 183 R CA 0.143 56.288 56.100 0.075 0.000 1.036 183 R CB 0.435 30.777 30.300 0.070 0.000 0.966 183 R HN 0.644 nan 8.270 nan 0.000 0.432 184 Q N 2.996 122.846 119.800 0.083 0.000 2.337 184 Q HA 0.307 4.643 4.340 -0.006 0.000 0.270 184 Q C -1.174 174.878 176.000 0.086 0.000 1.043 184 Q CA -0.971 54.876 55.803 0.074 0.000 0.794 184 Q CB 3.006 31.789 28.738 0.076 0.000 1.281 184 Q HN 0.393 nan 8.270 nan 0.000 0.446 185 V N 2.661 122.615 119.914 0.066 0.000 2.368 185 V HA 0.180 4.297 4.120 -0.006 0.000 0.266 185 V C -0.285 175.845 176.094 0.060 0.000 1.045 185 V CA -0.420 61.921 62.300 0.067 0.000 0.899 185 V CB 0.965 32.818 31.823 0.050 0.000 1.006 185 V HN 0.659 nan 8.190 nan 0.000 0.470 186 Q N 3.178 123.028 119.800 0.083 0.000 2.293 186 Q HA 0.362 4.699 4.340 -0.006 0.000 0.261 186 Q C -0.706 175.283 176.000 -0.018 0.000 0.960 186 Q CA -0.258 55.541 55.803 -0.005 0.000 0.882 186 Q CB 1.048 29.791 28.738 0.008 0.000 1.275 186 Q HN 0.797 nan 8.270 nan 0.000 0.445 187 H N 4.107 123.032 119.070 -0.242 0.000 2.511 187 H HA 0.310 4.863 4.556 -0.006 0.000 0.328 187 H C -1.278 173.840 175.328 -0.351 0.000 1.044 187 H CA -0.381 55.564 56.048 -0.171 0.000 1.212 187 H CB 0.532 30.245 29.762 -0.081 0.000 1.428 187 H HN 0.675 nan 8.280 nan 0.000 0.483 188 Y N 1.802 121.859 120.300 -0.405 0.000 2.409 188 Y HA 0.077 4.623 4.550 -0.005 0.000 0.339 188 Y C 1.768 177.432 175.900 -0.393 0.000 1.033 188 Y CA -0.654 57.249 58.100 -0.329 0.000 1.094 188 Y CB 1.985 40.243 38.460 -0.337 0.000 1.210 188 Y HN 0.575 nan 8.280 nan 0.000 0.456 189 S N 0.151 115.818 115.700 -0.055 0.000 2.419 189 S HA -0.236 4.231 4.470 -0.006 0.000 0.235 189 S C 1.909 176.481 174.600 -0.047 0.000 1.019 189 S CA 1.569 59.748 58.200 -0.034 0.000 0.982 189 S CB -0.593 62.606 63.200 -0.001 0.000 0.789 189 S HN 0.941 nan 8.310 nan 0.000 0.490 190 C N -0.088 119.172 119.300 -0.067 0.000 2.432 190 C HA 0.242 4.699 4.460 -0.006 0.000 0.280 190 C C 0.989 175.947 174.990 -0.054 0.000 1.353 190 C CA -1.366 57.606 59.018 -0.077 0.000 1.766 190 C CB -1.694 25.960 27.740 -0.142 0.000 1.924 190 C HN 0.501 nan 8.230 nan 0.000 0.509 191 C N 0.336 119.597 119.300 -0.064 0.000 2.551 191 C HA 0.444 4.900 4.460 -0.006 0.000 0.332 191 C C -1.449 173.542 174.990 0.003 0.000 1.139 191 C CA -0.549 58.468 59.018 -0.001 0.000 1.328 191 C CB 1.319 29.106 27.740 0.078 0.000 1.903 191 C HN 0.197 nan 8.230 nan 0.000 0.459 192 P HA -0.103 nan 4.420 nan 0.000 0.217 192 P C 0.398 177.787 177.300 0.149 0.000 1.150 192 P CA 1.361 64.552 63.100 0.152 0.000 0.832 192 P CB 0.110 31.898 31.700 0.146 0.000 0.787 193 E N 1.145 121.382 120.200 0.063 0.000 2.331 193 E HA 0.194 4.541 4.350 -0.006 0.000 0.272 193 E C -2.526 173.953 176.600 -0.201 0.000 1.036 193 E CA -2.642 53.641 56.400 -0.195 0.000 0.864 193 E CB 0.047 29.550 29.700 -0.328 0.000 1.035 193 E HN 0.136 nan 8.360 nan 0.000 0.408 194 P HA 0.193 nan 4.420 nan 0.000 0.277 194 P C -1.158 176.020 177.300 -0.204 0.000 1.240 194 P CA -0.293 62.754 63.100 -0.089 0.000 0.798 194 P CB 0.344 31.985 31.700 -0.098 0.000 0.979 195 Y N 0.656 120.980 120.300 0.039 0.000 2.409 195 Y HA 0.385 4.931 4.550 -0.007 0.000 0.339 195 Y C 0.641 176.623 175.900 0.137 0.000 1.033 195 Y CA -1.061 57.101 58.100 0.102 0.000 1.094 195 Y CB 1.570 40.145 38.460 0.192 0.000 1.210 195 Y HN 0.094 nan 8.280 nan 0.000 0.456 196 I N 3.097 123.807 120.570 0.233 0.000 2.392 196 I HA 0.291 4.458 4.170 -0.006 0.000 0.295 196 I C -0.580 175.697 176.117 0.268 0.000 0.985 196 I CA -0.789 60.631 61.300 0.200 0.000 1.221 196 I CB 1.065 39.143 38.000 0.129 0.000 1.366 196 I HN 0.712 nan 8.210 nan 0.000 0.467 197 D N 4.321 124.863 120.400 0.237 0.000 2.531 197 D HA 0.586 5.222 4.640 -0.006 0.000 0.244 197 D C -1.195 175.199 176.300 0.157 0.000 1.090 197 D CA -0.641 53.487 54.000 0.213 0.000 0.989 197 D CB 2.034 42.989 40.800 0.257 0.000 1.433 197 D HN 0.121 nan 8.370 nan 0.000 0.492 198 V N 1.225 121.234 119.914 0.158 0.000 2.384 198 V HA 0.406 4.523 4.120 -0.006 0.000 0.287 198 V C -0.519 175.653 176.094 0.130 0.000 1.020 198 V CA -0.834 61.560 62.300 0.157 0.000 0.850 198 V CB 0.989 32.941 31.823 0.215 0.000 0.987 198 V HN 0.614 nan 8.190 nan 0.000 0.436 199 N N 4.156 122.900 118.700 0.073 0.000 2.419 199 N HA 0.363 5.100 4.740 -0.006 0.000 0.264 199 N C -0.932 174.558 175.510 -0.033 0.000 1.031 199 N CA -0.365 52.702 53.050 0.027 0.000 0.951 199 N CB 1.328 39.834 38.487 0.033 0.000 1.101 199 N HN 0.585 nan 8.380 nan 0.000 0.488 200 L N 5.319 126.476 121.223 -0.109 0.000 2.264 200 L HA 0.494 4.830 4.340 -0.006 0.000 0.287 200 L C -1.301 175.481 176.870 -0.147 0.000 1.039 200 L CA -0.547 54.155 54.840 -0.230 0.000 0.829 200 L CB 0.846 42.594 42.059 -0.518 0.000 1.211 200 L HN 0.263 nan 8.230 nan 0.000 0.427 201 V N 6.175 126.038 119.914 -0.084 0.000 2.347 201 V HA 0.472 4.589 4.120 -0.006 0.000 0.280 201 V C -0.278 175.811 176.094 -0.008 0.000 1.021 201 V CA -0.589 61.699 62.300 -0.021 0.000 0.847 201 V CB 1.571 33.396 31.823 0.003 0.000 0.990 201 V HN 0.487 nan 8.190 nan 0.000 0.444 202 V N 5.204 125.145 119.914 0.046 0.000 2.409 202 V HA 0.469 4.585 4.120 -0.006 0.000 0.291 202 V C -0.050 176.187 176.094 0.239 0.000 1.020 202 V CA -0.872 61.479 62.300 0.085 0.000 0.848 202 V CB 1.729 33.564 31.823 0.020 0.000 0.990 202 V HN 0.817 nan 8.190 nan 0.000 0.430 203 K N 5.508 126.019 120.400 0.185 0.000 2.235 203 K HA 0.743 5.060 4.320 -0.006 0.000 0.266 203 K C -1.286 175.461 176.600 0.245 0.000 0.980 203 K CA -0.448 55.941 56.287 0.170 0.000 0.849 203 K CB 1.245 33.778 32.500 0.055 0.000 1.098 203 K HN 0.654 nan 8.250 nan 0.000 0.445 204 F N 1.342 121.283 119.950 -0.015 0.000 2.668 204 F HA 0.607 5.131 4.527 -0.004 0.000 0.309 204 F C -1.368 174.459 175.800 0.046 0.000 1.117 204 F CA -1.193 56.809 58.000 0.004 0.000 0.951 204 F CB 1.156 40.155 39.000 -0.002 0.000 1.323 204 F HN 0.513 nan 8.300 nan 0.000 0.451 205 R N 0.409 121.023 120.500 0.191 0.000 2.764 205 R HA 0.474 4.810 4.340 -0.006 0.000 0.270 205 R C -1.688 174.810 176.300 0.330 0.000 1.014 205 R CA -1.022 55.161 56.100 0.139 0.000 0.904 205 R CB 1.839 32.163 30.300 0.040 0.000 1.236 205 R HN 0.786 nan 8.270 nan 0.000 0.466 206 E N 2.000 122.365 120.200 0.276 0.000 2.415 206 E HA 0.012 4.358 4.350 -0.006 0.000 0.263 206 E C -0.130 176.499 176.600 0.049 0.000 0.995 206 E CA 0.004 56.482 56.400 0.130 0.000 0.915 206 E CB 0.965 30.700 29.700 0.059 0.000 0.951 206 E HN 0.270 nan 8.360 nan 0.000 0.449 207 R N 0.000 120.494 120.500 -0.011 0.000 2.786 207 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 207 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 207 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 207 R HN 0.000 nan 8.270 nan 0.000 0.535