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 1upn_1_C DATA FIRST_RESID 1 DATA SEQUENCE GLPVINTPGS NQFLTSDDFQ SPSAMPQFDV TPELNIPGEV QNLMEIAEVD DATA SEQUENCE SVVPVNNVAG NLETMDIYRI PVQSGNHQSS QVFGFQVQPG LDGVFKHTLL DATA SEQUENCE GEILNYYAHW SGSIKLTFVF CGSAMATGKF LLAYAPPGAN APKSRKDAML DATA SEQUENCE GTHIIWDVGL QSSCVLCIPW ISQTHYRLVQ QDEYTSAGNV TCWYQTGIVV DATA SEQUENCE PAGTPTSCSI MCFVSACNDF SVRLLKDTPF IQQAALLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 L N 3.737 124.956 121.223 -0.007 0.000 2.319 2 L HA 0.704 5.044 4.340 0.000 0.000 0.280 2 L C -1.838 175.028 176.870 -0.007 0.000 1.099 2 L CA -1.356 53.480 54.840 -0.006 0.000 0.828 2 L CB 0.533 42.588 42.059 -0.007 0.000 1.150 2 L HN 0.296 nan 8.230 nan 0.000 0.442 3 P HA 0.274 nan 4.420 nan 0.000 0.267 3 P C -1.258 176.038 177.300 -0.006 0.000 1.205 3 P CA -0.113 62.984 63.100 -0.005 0.000 0.765 3 P CB 1.007 32.705 31.700 -0.004 0.000 0.828 4 V N 3.884 123.794 119.914 -0.007 0.000 3.049 4 V HA 0.483 4.603 4.120 0.000 0.000 0.309 4 V C -0.628 175.461 176.094 -0.007 0.000 1.148 4 V CA -0.637 61.658 62.300 -0.008 0.000 0.990 4 V CB 2.247 34.063 31.823 -0.012 0.000 1.039 4 V HN 0.283 nan 8.190 nan 0.000 0.430 5 I N 1.721 122.287 120.570 -0.007 0.000 2.499 5 I HA 0.533 4.703 4.170 0.000 0.000 0.288 5 I C -0.482 175.632 176.117 -0.006 0.000 1.048 5 I CA -0.955 60.342 61.300 -0.005 0.000 1.062 5 I CB 1.429 39.428 38.000 -0.002 0.000 1.238 5 I HN 0.437 nan 8.210 nan 0.000 0.426 6 N N 3.096 121.792 118.700 -0.006 0.000 2.488 6 N HA 0.560 5.300 4.740 0.000 0.000 0.274 6 N C -0.004 175.505 175.510 -0.001 0.000 1.111 6 N CA -0.505 52.541 53.050 -0.007 0.000 0.974 6 N CB 0.965 39.446 38.487 -0.009 0.000 1.089 6 N HN 0.847 nan 8.380 nan 0.000 0.465 7 T N -1.189 113.366 114.554 0.002 0.000 2.927 7 T HA 0.511 4.861 4.350 0.000 0.000 0.281 7 T C -2.452 172.255 174.700 0.012 0.000 0.998 7 T CA -2.077 60.027 62.100 0.008 0.000 1.019 7 T CB 0.990 69.865 68.868 0.013 0.000 1.061 7 T HN 0.124 nan 8.240 nan 0.000 0.518 8 P HA 0.299 nan 4.420 nan 0.000 0.266 8 P C 1.153 178.469 177.300 0.026 0.000 1.193 8 P CA 1.328 64.438 63.100 0.017 0.000 0.770 8 P CB 0.067 31.776 31.700 0.015 0.000 0.836 9 G N 0.867 109.685 108.800 0.031 0.000 2.279 9 G HA2 -0.228 3.732 3.960 0.000 0.000 0.223 9 G HA3 -0.228 3.732 3.960 0.000 0.000 0.223 9 G C 0.326 175.255 174.900 0.048 0.000 1.015 9 G CA -0.032 45.097 45.100 0.048 0.000 0.621 9 G HN 0.598 nan 8.290 nan 0.000 0.506 10 S N 1.691 117.407 115.700 0.026 0.000 2.563 10 S HA 0.361 4.831 4.470 0.000 0.000 0.294 10 S C 1.154 175.764 174.600 0.017 0.000 1.279 10 S CA 0.716 58.922 58.200 0.009 0.000 1.069 10 S CB 0.488 63.685 63.200 -0.004 0.000 0.828 10 S HN 0.710 nan 8.310 nan 0.000 0.497 11 N N -0.080 118.626 118.700 0.010 0.000 2.878 11 N HA -0.170 4.571 4.740 0.000 0.000 0.247 11 N C 0.058 175.606 175.510 0.065 0.000 1.021 11 N CA 1.326 54.390 53.050 0.023 0.000 0.873 11 N CB -1.067 37.428 38.487 0.013 0.000 1.128 11 N HN 0.941 nan 8.380 nan 0.000 0.571 12 Q N -0.256 119.601 119.800 0.094 0.000 2.199 12 Q HA 0.514 4.854 4.340 0.000 0.000 0.232 12 Q C -0.647 175.498 176.000 0.242 0.000 0.969 12 Q CA -0.539 55.346 55.803 0.136 0.000 0.925 12 Q CB 1.065 29.866 28.738 0.104 0.000 1.198 12 Q HN 0.117 nan 8.270 nan 0.000 0.494 13 F N 2.497 122.475 119.950 0.045 0.000 2.430 13 F HA 0.400 4.927 4.527 0.000 0.000 0.362 13 F C -2.008 173.816 175.800 0.040 0.000 1.103 13 F CA -1.996 56.035 58.000 0.052 0.000 1.045 13 F CB 0.975 39.995 39.000 0.034 0.000 1.276 13 F HN 0.543 nan 8.300 nan 0.000 0.444 14 L N 6.440 127.760 121.223 0.161 0.000 2.265 14 L HA 0.374 4.714 4.340 0.000 0.000 0.289 14 L C 1.150 177.942 176.870 -0.130 0.000 1.033 14 L CA 0.329 55.126 54.840 -0.072 0.000 0.814 14 L CB 1.195 43.259 42.059 0.009 0.000 1.203 14 L HN 0.726 nan 8.230 nan 0.000 0.423 15 T N 1.565 115.906 114.554 -0.354 0.000 2.714 15 T HA -0.193 4.157 4.350 0.000 0.000 0.268 15 T C 1.256 175.912 174.700 -0.073 0.000 1.036 15 T CA 2.220 64.168 62.100 -0.254 0.000 1.148 15 T CB -0.178 68.536 68.868 -0.256 0.000 0.856 15 T HN 0.817 nan 8.240 nan 0.000 0.462 16 S N 1.279 116.929 115.700 -0.085 0.000 2.561 16 S HA 0.205 4.675 4.470 0.000 0.000 0.245 16 S C 0.039 174.576 174.600 -0.104 0.000 1.001 16 S CA -0.750 57.404 58.200 -0.077 0.000 1.002 16 S CB -0.183 62.967 63.200 -0.084 0.000 0.805 16 S HN 0.571 nan 8.310 nan 0.000 0.458 17 D N 0.990 121.330 120.400 -0.101 0.000 2.380 17 D HA 0.353 4.993 4.640 0.000 0.000 0.254 17 D C -0.355 175.746 176.300 -0.332 0.000 1.288 17 D CA -0.217 53.620 54.000 -0.272 0.000 1.008 17 D CB 0.159 40.815 40.800 -0.242 0.000 1.099 17 D HN 0.110 nan 8.370 nan 0.000 0.537 18 D N -1.127 118.885 120.400 -0.647 0.000 2.752 18 D HA 0.212 4.852 4.640 0.000 0.000 0.242 18 D C -1.852 174.210 176.300 -0.395 0.000 1.295 18 D CA -0.414 53.362 54.000 -0.373 0.000 0.846 18 D CB -0.486 40.170 40.800 -0.239 0.000 1.454 18 D HN 0.184 nan 8.370 nan 0.000 0.535 19 F N 0.180 120.142 119.950 0.019 0.000 2.618 19 F HA 0.525 5.052 4.527 0.000 0.000 0.332 19 F C 1.094 176.897 175.800 0.004 0.000 1.061 19 F CA -0.856 57.151 58.000 0.011 0.000 0.974 19 F CB 0.999 40.006 39.000 0.011 0.000 1.310 19 F HN -0.069 nan 8.300 nan 0.000 0.491 20 Q N 0.353 120.290 119.800 0.229 0.000 2.382 20 Q HA 0.627 4.967 4.340 0.000 0.000 0.229 20 Q C -0.980 175.071 176.000 0.086 0.000 1.006 20 Q CA -0.378 55.492 55.803 0.111 0.000 0.916 20 Q CB 1.392 30.173 28.738 0.073 0.000 1.235 20 Q HN 0.731 nan 8.270 nan 0.000 0.512 21 S N 0.103 115.830 115.700 0.045 0.000 2.537 21 S HA 0.534 5.004 4.470 0.000 0.000 0.270 21 S C -2.698 171.904 174.600 0.003 0.000 1.142 21 S CA -1.416 56.794 58.200 0.017 0.000 0.870 21 S CB 0.780 63.989 63.200 0.015 0.000 1.112 21 S HN 0.412 nan 8.310 nan 0.000 0.466 22 P HA 0.388 nan 4.420 nan 0.000 0.268 22 P C -0.549 176.744 177.300 -0.012 0.000 1.205 22 P CA -0.257 62.837 63.100 -0.010 0.000 0.771 22 P CB 0.501 32.191 31.700 -0.017 0.000 0.858 23 S N 1.128 116.824 115.700 -0.007 0.000 2.537 23 S HA 0.471 4.941 4.470 0.000 0.000 0.275 23 S C 0.999 175.588 174.600 -0.019 0.000 1.272 23 S CA -0.192 58.001 58.200 -0.012 0.000 1.050 23 S CB 0.556 63.757 63.200 0.001 0.000 0.961 23 S HN 0.475 nan 8.310 nan 0.000 0.496 24 A N 4.742 127.541 122.820 -0.035 0.000 2.238 24 A HA 0.382 4.702 4.320 0.000 0.000 0.208 24 A C 0.705 178.269 177.584 -0.035 0.000 1.177 24 A CA 0.262 52.277 52.037 -0.037 0.000 0.804 24 A CB -0.354 18.617 19.000 -0.049 0.000 0.823 24 A HN 0.820 nan 8.150 nan 0.000 0.482 25 M N 0.852 120.433 119.600 -0.031 0.000 2.353 25 M HA 0.239 4.720 4.480 0.000 0.000 0.218 25 M C -2.904 173.430 176.300 0.058 0.000 1.044 25 M CA -1.619 53.678 55.300 -0.006 0.000 0.615 25 M CB 1.573 34.114 32.600 -0.098 0.000 1.531 25 M HN -0.125 nan 8.290 nan 0.000 0.378 26 P HA -0.012 nan 4.420 nan 0.000 0.261 26 P C -0.123 177.227 177.300 0.082 0.000 1.183 26 P CA 0.613 63.746 63.100 0.054 0.000 0.761 26 P CB 0.453 32.173 31.700 0.033 0.000 0.785 27 Q N -0.176 119.674 119.800 0.083 0.000 2.460 27 Q HA -0.233 4.107 4.340 0.000 0.000 0.248 27 Q C -0.100 175.964 176.000 0.106 0.000 0.847 27 Q CA 0.662 56.510 55.803 0.075 0.000 1.214 27 Q CB -2.487 26.275 28.738 0.041 0.000 1.523 27 Q HN 0.552 nan 8.270 nan 0.000 0.602 28 F N 2.285 122.234 119.950 -0.002 0.000 2.608 28 F HA 0.107 4.634 4.527 0.000 0.000 0.380 28 F C 0.681 176.480 175.800 -0.002 0.000 1.083 28 F CA 0.043 58.042 58.000 -0.002 0.000 1.266 28 F CB 0.528 39.527 39.000 -0.002 0.000 1.076 28 F HN -0.079 nan 8.300 nan 0.000 0.574 29 D N 6.072 126.108 120.400 -0.606 0.000 2.411 29 D HA 0.167 4.807 4.640 0.000 0.000 0.225 29 D C -0.560 175.386 176.300 -0.589 0.000 1.156 29 D CA -0.110 53.631 54.000 -0.432 0.000 0.874 29 D CB 0.646 41.258 40.800 -0.314 0.000 1.034 29 D HN 0.357 nan 8.370 nan 0.000 0.502 30 V N 3.446 123.229 119.914 -0.218 0.000 2.872 30 V HA 0.076 4.196 4.120 0.000 0.000 0.307 30 V C 0.977 177.038 176.094 -0.055 0.000 1.072 30 V CA 0.087 62.377 62.300 -0.015 0.000 1.148 30 V CB 1.332 33.230 31.823 0.124 0.000 0.954 30 V HN 0.740 nan 8.190 nan 0.000 0.490 31 T N 6.807 121.361 114.554 0.000 0.000 2.901 31 T HA 0.302 4.652 4.350 0.000 0.000 0.301 31 T C -2.105 172.593 174.700 -0.003 0.000 1.012 31 T CA -1.149 60.942 62.100 -0.015 0.000 1.135 31 T CB 0.858 69.731 68.868 0.007 0.000 0.936 31 T HN 0.646 nan 8.240 nan 0.000 0.539 32 P HA 0.108 nan 4.420 nan 0.000 0.264 32 P C -0.212 177.088 177.300 0.001 0.000 1.179 32 P CA -0.075 63.021 63.100 -0.007 0.000 0.763 32 P CB 0.297 31.990 31.700 -0.012 0.000 0.806 33 E N 1.183 121.385 120.200 0.003 0.000 2.383 33 E HA 0.307 4.657 4.350 0.000 0.000 0.264 33 E C -1.038 175.563 176.600 0.002 0.000 1.050 33 E CA -0.586 55.818 56.400 0.005 0.000 0.896 33 E CB 0.362 30.065 29.700 0.006 0.000 0.982 33 E HN 0.230 nan 8.360 nan 0.000 0.424 34 L N 3.967 125.192 121.223 0.003 0.000 2.362 34 L HA 0.302 4.642 4.340 0.000 0.000 0.275 34 L C -0.774 176.096 176.870 0.001 0.000 0.998 34 L CA -0.291 54.550 54.840 0.001 0.000 0.820 34 L CB 1.663 43.723 42.059 0.001 0.000 1.270 34 L HN 0.602 nan 8.230 nan 0.000 0.415 35 N N 5.290 123.990 118.700 -0.000 0.000 2.671 35 N HA 0.242 4.982 4.740 0.000 0.000 0.274 35 N C -0.654 174.855 175.510 -0.002 0.000 1.188 35 N CA -0.307 52.743 53.050 -0.001 0.000 1.065 35 N CB -0.002 38.484 38.487 -0.001 0.000 1.415 35 N HN 0.567 nan 8.380 nan 0.000 0.511 36 I N 3.341 123.910 120.570 -0.002 0.000 2.529 36 I HA 0.208 4.378 4.170 0.000 0.000 0.284 36 I C -1.669 174.445 176.117 -0.004 0.000 1.082 36 I CA -1.831 59.467 61.300 -0.003 0.000 1.406 36 I CB 0.677 38.675 38.000 -0.002 0.000 1.405 36 I HN 0.323 nan 8.210 nan 0.000 0.548 37 P HA 0.204 nan 4.420 nan 0.000 0.272 37 P C 0.325 177.620 177.300 -0.008 0.000 1.230 37 P CA -0.002 63.094 63.100 -0.006 0.000 0.788 37 P CB 0.598 32.295 31.700 -0.006 0.000 0.949 38 G N 0.027 108.821 108.800 -0.009 0.000 2.248 38 G HA2 -0.237 3.723 3.960 0.000 0.000 0.263 38 G HA3 -0.237 3.723 3.960 0.000 0.000 0.263 38 G C -0.035 174.859 174.900 -0.010 0.000 1.082 38 G CA -0.114 44.980 45.100 -0.011 0.000 0.863 38 G HN 0.745 nan 8.290 nan 0.000 0.495 39 E N 0.071 120.266 120.200 -0.008 0.000 2.290 39 E HA 0.439 4.790 4.350 0.000 0.000 0.277 39 E C 0.521 177.116 176.600 -0.009 0.000 1.035 39 E CA -0.641 55.754 56.400 -0.008 0.000 0.873 39 E CB 0.805 30.501 29.700 -0.006 0.000 1.029 39 E HN 0.184 nan 8.360 nan 0.000 0.419 40 V N 4.863 124.771 119.914 -0.010 0.000 2.567 40 V HA 0.104 4.224 4.120 0.000 0.000 0.289 40 V C 0.641 176.730 176.094 -0.009 0.000 1.049 40 V CA -0.164 62.129 62.300 -0.011 0.000 0.969 40 V CB 1.418 33.233 31.823 -0.013 0.000 0.995 40 V HN 0.878 nan 8.190 nan 0.000 0.471 41 Q N 2.168 121.963 119.800 -0.008 0.000 2.313 41 Q HA 0.270 4.610 4.340 0.000 0.000 0.263 41 Q C 0.183 176.182 176.000 -0.002 0.000 0.820 41 Q CA 0.026 55.827 55.803 -0.004 0.000 0.974 41 Q CB 1.008 29.744 28.738 -0.003 0.000 1.156 41 Q HN 0.812 nan 8.270 nan 0.000 0.517 42 N N -0.223 118.475 118.700 -0.003 0.000 2.369 42 N HA 0.242 4.982 4.740 0.000 0.000 0.287 42 N C 0.039 175.548 175.510 -0.002 0.000 1.067 42 N CA -0.178 52.873 53.050 0.002 0.000 0.888 42 N CB 1.461 39.948 38.487 -0.000 0.000 1.616 42 N HN -0.082 nan 8.380 nan 0.000 0.482 43 L N 1.768 122.996 121.223 0.010 0.000 2.263 43 L HA -0.179 4.161 4.340 0.000 0.000 0.216 43 L C 1.751 178.612 176.870 -0.016 0.000 1.111 43 L CA 0.853 55.699 54.840 0.010 0.000 0.773 43 L CB -0.362 41.731 42.059 0.058 0.000 0.906 43 L HN 0.737 nan 8.230 nan 0.000 0.439 44 M N -0.603 118.982 119.600 -0.026 0.000 2.279 44 M HA -0.170 4.310 4.480 0.000 0.000 0.264 44 M C 1.991 178.261 176.300 -0.049 0.000 1.062 44 M CA 1.397 56.672 55.300 -0.041 0.000 1.099 44 M CB -0.892 31.699 32.600 -0.015 0.000 1.394 44 M HN 0.274 nan 8.290 nan 0.000 0.426 45 E N 0.232 120.412 120.200 -0.033 0.000 2.118 45 E HA -0.168 4.182 4.350 0.000 0.000 0.195 45 E C 1.998 178.569 176.600 -0.048 0.000 0.992 45 E CA 1.138 57.517 56.400 -0.035 0.000 0.804 45 E CB -0.148 29.537 29.700 -0.024 0.000 0.741 45 E HN 0.463 nan 8.360 nan 0.000 0.458 46 I N 0.764 121.307 120.570 -0.045 0.000 2.286 46 I HA -0.208 3.962 4.170 0.000 0.000 0.245 46 I C 2.376 178.444 176.117 -0.081 0.000 1.104 46 I CA 0.900 62.169 61.300 -0.051 0.000 1.397 46 I CB -0.174 37.807 38.000 -0.030 0.000 1.072 46 I HN 0.060 nan 8.210 nan 0.000 0.417 47 A N -0.036 122.722 122.820 -0.104 0.000 2.121 47 A HA -0.156 4.164 4.320 0.000 0.000 0.218 47 A C 2.056 179.513 177.584 -0.211 0.000 1.154 47 A CA 1.261 53.190 52.037 -0.181 0.000 0.679 47 A CB -0.514 18.336 19.000 -0.250 0.000 0.795 47 A HN 0.453 nan 8.150 nan 0.000 0.458 48 E N -0.391 119.720 120.200 -0.148 0.000 2.502 48 E HA 0.084 4.434 4.350 0.000 0.000 0.194 48 E C -0.507 176.033 176.600 -0.100 0.000 1.062 48 E CA -0.134 56.189 56.400 -0.127 0.000 0.867 48 E CB 0.194 29.845 29.700 -0.082 0.000 0.888 48 E HN 0.360 nan 8.360 nan 0.000 0.510 49 V N 2.546 122.400 119.914 -0.100 0.000 2.465 49 V HA 0.044 4.164 4.120 0.000 0.000 0.279 49 V C 0.180 176.209 176.094 -0.108 0.000 1.045 49 V CA -0.652 61.594 62.300 -0.089 0.000 0.938 49 V CB 1.404 33.176 31.823 -0.085 0.000 0.986 49 V HN 0.019 nan 8.190 nan 0.000 0.467 50 D N 2.881 123.224 120.400 -0.096 0.000 2.443 50 D HA 0.335 4.975 4.640 0.000 0.000 0.239 50 D C 0.204 176.357 176.300 -0.245 0.000 1.136 50 D CA 0.474 54.403 54.000 -0.118 0.000 0.879 50 D CB 1.128 41.911 40.800 -0.028 0.000 1.195 50 D HN 0.769 nan 8.370 nan 0.000 0.443 51 S N -0.552 114.982 115.700 -0.278 0.000 2.564 51 S HA 0.502 4.972 4.470 0.000 0.000 0.274 51 S C -0.691 173.667 174.600 -0.403 0.000 1.124 51 S CA -1.032 56.958 58.200 -0.350 0.000 0.869 51 S CB 1.222 64.303 63.200 -0.198 0.000 1.105 51 S HN 0.099 nan 8.310 nan 0.000 0.472 52 V N 2.250 121.867 119.914 -0.494 0.000 2.508 52 V HA 0.236 4.356 4.120 0.000 0.000 0.281 52 V C 0.140 176.192 176.094 -0.070 0.000 1.041 52 V CA -0.562 61.527 62.300 -0.352 0.000 1.016 52 V CB 0.715 32.209 31.823 -0.549 0.000 0.984 52 V HN 0.739 nan 8.190 nan 0.000 0.478 53 V N 8.234 128.150 119.914 0.003 0.000 2.488 53 V HA 0.218 4.338 4.120 0.000 0.000 0.277 53 V C -1.566 174.524 176.094 -0.007 0.000 1.046 53 V CA -1.264 60.994 62.300 -0.069 0.000 0.986 53 V CB 1.383 33.059 31.823 -0.244 0.000 0.989 53 V HN 0.812 nan 8.190 nan 0.000 0.475 54 P HA 0.155 nan 4.420 nan 0.000 0.225 54 P C 0.914 178.044 177.300 -0.284 0.000 1.813 54 P CA -0.032 62.938 63.100 -0.216 0.000 1.013 54 P CB 0.746 32.242 31.700 -0.339 0.000 1.961 55 V N 1.440 121.191 119.914 -0.272 0.000 2.392 55 V HA -0.199 3.921 4.120 0.000 0.000 0.249 55 V C 1.778 177.765 176.094 -0.179 0.000 1.059 55 V CA 1.688 63.811 62.300 -0.296 0.000 1.051 55 V CB -1.143 30.493 31.823 -0.313 0.000 0.658 55 V HN 0.506 nan 8.190 nan 0.000 0.455 56 N N 1.396 120.002 118.700 -0.156 0.000 2.802 56 N HA 0.040 4.780 4.740 0.000 0.000 0.288 56 N C 0.483 175.914 175.510 -0.133 0.000 1.268 56 N CA -0.166 52.818 53.050 -0.110 0.000 1.035 56 N CB -0.407 38.027 38.487 -0.088 0.000 1.353 56 N HN 0.769 nan 8.380 nan 0.000 0.522 57 N N -0.273 118.339 118.700 -0.146 0.000 3.210 57 N HA 0.043 4.784 4.740 0.000 0.000 0.314 57 N C -0.602 174.851 175.510 -0.095 0.000 1.291 57 N CA -0.440 52.522 53.050 -0.147 0.000 1.202 57 N CB 0.616 39.008 38.487 -0.158 0.000 1.475 57 N HN -0.106 nan 8.380 nan 0.000 0.554 58 V N 0.921 120.786 119.914 -0.081 0.000 2.716 58 V HA 0.480 4.600 4.120 0.000 0.000 0.304 58 V C 0.648 176.710 176.094 -0.054 0.000 1.053 58 V CA -1.017 61.251 62.300 -0.052 0.000 0.984 58 V CB 1.357 33.157 31.823 -0.038 0.000 1.021 58 V HN 0.657 nan 8.190 nan 0.000 0.467 59 A N 3.365 126.162 122.820 -0.039 0.000 2.566 59 A HA 0.468 4.788 4.320 0.000 0.000 0.245 59 A C 1.427 178.987 177.584 -0.040 0.000 1.056 59 A CA 0.855 52.870 52.037 -0.038 0.000 0.757 59 A CB -0.749 18.236 19.000 -0.024 0.000 0.979 59 A HN 2.159 nan 8.150 nan 0.000 0.508 60 G N 2.111 110.883 108.800 -0.047 0.000 2.218 60 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 60 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 60 G C 0.587 175.452 174.900 -0.058 0.000 0.994 60 G CA 0.463 45.536 45.100 -0.045 0.000 0.637 60 G HN 0.693 nan 8.290 nan 0.000 0.505 61 N N 0.151 118.806 118.700 -0.076 0.000 2.205 61 N HA 0.280 5.020 4.740 0.000 0.000 0.201 61 N C 2.147 177.578 175.510 -0.132 0.000 1.128 61 N CA 0.118 53.109 53.050 -0.100 0.000 0.867 61 N CB -0.017 38.403 38.487 -0.112 0.000 0.996 61 N HN 0.421 nan 8.380 nan 0.000 0.503 62 L N 0.314 121.466 121.223 -0.119 0.000 2.351 62 L HA -0.089 4.251 4.340 0.000 0.000 0.220 62 L C 0.383 177.168 176.870 -0.142 0.000 1.127 62 L CA 1.328 56.084 54.840 -0.139 0.000 0.786 62 L CB -0.072 41.920 42.059 -0.112 0.000 0.914 62 L HN 0.134 nan 8.230 nan 0.000 0.443 63 E N -0.325 119.807 120.200 -0.114 0.000 3.306 63 E HA 0.114 4.465 4.350 0.000 0.000 0.197 63 E C -0.217 176.337 176.600 -0.077 0.000 0.980 63 E CA -0.103 56.239 56.400 -0.096 0.000 1.259 63 E CB 0.862 30.518 29.700 -0.074 0.000 1.112 63 E HN 0.292 nan 8.360 nan 0.000 0.458 64 T N -3.161 111.337 114.554 -0.094 0.000 2.900 64 T HA 0.260 4.610 4.350 0.000 0.000 0.303 64 T C 0.943 175.604 174.700 -0.066 0.000 1.142 64 T CA -0.812 61.252 62.100 -0.061 0.000 1.007 64 T CB 1.399 70.234 68.868 -0.054 0.000 1.156 64 T HN -0.173 nan 8.240 nan 0.000 0.490 65 M N 1.259 120.861 119.600 0.003 0.000 2.629 65 M HA -0.033 4.447 4.480 0.000 0.000 0.257 65 M C 1.247 177.578 176.300 0.051 0.000 1.071 65 M CA 0.796 56.148 55.300 0.087 0.000 1.077 65 M CB -1.358 31.305 32.600 0.105 0.000 1.423 65 M HN 0.714 nan 8.290 nan 0.000 0.508 66 D N 0.515 120.898 120.400 -0.028 0.000 2.144 66 D HA -0.122 4.518 4.640 0.000 0.000 0.199 66 D C 1.963 178.207 176.300 -0.093 0.000 0.984 66 D CA 0.883 54.858 54.000 -0.041 0.000 0.834 66 D CB 0.027 40.797 40.800 -0.051 0.000 0.955 66 D HN 0.391 nan 8.370 nan 0.000 0.465 67 I N 0.456 120.900 120.570 -0.212 0.000 2.479 67 I HA -0.321 3.849 4.170 0.000 0.000 0.258 67 I C 1.260 177.188 176.117 -0.314 0.000 1.165 67 I CA 1.356 62.465 61.300 -0.318 0.000 1.422 67 I CB -0.028 37.680 38.000 -0.487 0.000 1.087 67 I HN 0.072 nan 8.210 nan 0.000 0.441 68 Y N 0.313 120.567 120.300 -0.076 0.000 2.482 68 Y HA 0.203 4.753 4.550 0.000 0.000 0.270 68 Y C 0.743 176.608 175.900 -0.058 0.000 1.152 68 Y CA -0.370 57.686 58.100 -0.073 0.000 1.292 68 Y CB 0.191 38.620 38.460 -0.053 0.000 1.070 68 Y HN -0.051 nan 8.280 nan 0.000 0.528 69 R N 1.245 121.784 120.500 0.065 0.000 2.255 69 R HA 0.418 4.758 4.340 0.000 0.000 0.326 69 R C -1.074 175.219 176.300 -0.012 0.000 0.986 69 R CA -0.467 55.648 56.100 0.025 0.000 0.847 69 R CB 1.292 31.601 30.300 0.015 0.000 1.111 69 R HN 0.096 nan 8.270 nan 0.000 0.452 70 I N 5.307 125.867 120.570 -0.017 0.000 2.297 70 I HA 0.212 4.382 4.170 0.000 0.000 0.291 70 I C -2.073 174.043 176.117 -0.003 0.000 1.033 70 I CA -2.331 58.958 61.300 -0.018 0.000 1.253 70 I CB 1.388 39.368 38.000 -0.034 0.000 1.396 70 I HN 0.227 nan 8.210 nan 0.000 0.476 71 P HA 0.185 nan 4.420 nan 0.000 0.271 71 P C -0.750 176.575 177.300 0.041 0.000 1.226 71 P CA -0.008 63.100 63.100 0.013 0.000 0.765 71 P CB 1.092 32.798 31.700 0.011 0.000 0.835 72 V N 3.824 123.782 119.914 0.073 0.000 3.049 72 V HA 0.554 4.674 4.120 0.000 0.000 0.309 72 V C -0.929 175.294 176.094 0.214 0.000 1.148 72 V CA -0.375 62.042 62.300 0.195 0.000 0.990 72 V CB 2.339 34.284 31.823 0.204 0.000 1.039 72 V HN 0.684 nan 8.190 nan 0.000 0.430 73 Q N 2.124 122.092 119.800 0.279 0.000 2.590 73 Q HA 0.621 4.961 4.340 0.000 0.000 0.295 73 Q C -0.907 175.169 176.000 0.128 0.000 0.973 73 Q CA -0.612 55.275 55.803 0.140 0.000 0.768 73 Q CB 1.813 30.550 28.738 -0.001 0.000 1.479 73 Q HN 0.668 nan 8.270 nan 0.000 0.419 74 S N -0.372 115.396 115.700 0.113 0.000 2.589 74 S HA 0.624 5.094 4.470 0.000 0.000 0.265 74 S C 0.526 175.196 174.600 0.116 0.000 1.342 74 S CA 1.174 59.426 58.200 0.087 0.000 1.005 74 S CB -0.125 63.118 63.200 0.072 0.000 0.909 74 S HN 1.561 nan 8.310 nan 0.000 0.555 75 G N 2.193 111.014 108.800 0.035 0.000 2.710 75 G HA2 -0.181 3.779 3.960 0.000 0.000 0.668 75 G HA3 -0.181 3.779 3.960 0.000 0.000 0.668 75 G C -0.637 174.165 174.900 -0.163 0.000 1.320 75 G CA -0.315 44.768 45.100 -0.029 0.000 0.860 75 G HN 0.964 nan 8.290 nan 0.000 0.538 76 N N 0.445 118.950 118.700 -0.324 0.000 2.402 76 N HA 0.429 5.169 4.740 0.000 0.000 0.252 76 N C 0.326 175.445 175.510 -0.652 0.000 1.118 76 N CA 0.072 52.898 53.050 -0.372 0.000 0.945 76 N CB 0.002 38.341 38.487 -0.246 0.000 1.147 76 N HN 0.608 nan 8.380 nan 0.000 0.495 77 H N 1.069 119.977 119.070 -0.270 0.000 2.865 77 H HA 0.160 4.716 4.556 0.000 0.000 0.247 77 H C 1.064 176.346 175.328 -0.077 0.000 1.181 77 H CA -0.301 55.633 56.048 -0.189 0.000 0.975 77 H CB 0.579 30.202 29.762 -0.232 0.000 1.899 77 H HN 0.502 nan 8.280 nan 0.000 0.651 78 Q N 0.903 120.704 119.800 0.002 0.000 2.096 78 Q HA -0.216 4.124 4.340 0.000 0.000 0.208 78 Q C 2.233 178.396 176.000 0.272 0.000 0.993 78 Q CA 2.600 58.504 55.803 0.168 0.000 0.862 78 Q CB 0.134 28.917 28.738 0.074 0.000 0.915 78 Q HN 0.554 nan 8.270 nan 0.000 0.416 79 S N -0.917 114.892 115.700 0.182 0.000 2.399 79 S HA -0.060 4.410 4.470 0.000 0.000 0.231 79 S C 1.170 175.929 174.600 0.265 0.000 1.022 79 S CA 0.580 58.896 58.200 0.193 0.000 0.983 79 S CB -0.118 63.148 63.200 0.110 0.000 0.803 79 S HN 0.158 nan 8.310 nan 0.000 0.480 80 S N 2.109 117.965 115.700 0.260 0.000 2.481 80 S HA 0.179 4.649 4.470 0.000 0.000 0.276 80 S C -0.183 174.544 174.600 0.212 0.000 1.247 80 S CA -0.635 57.706 58.200 0.235 0.000 1.053 80 S CB 0.329 63.698 63.200 0.282 0.000 0.925 80 S HN 0.642 nan 8.310 nan 0.000 0.491 81 Q N 4.249 124.036 119.800 -0.021 0.000 2.327 81 Q HA 0.236 4.576 4.340 0.000 0.000 0.254 81 Q C 0.699 176.464 176.000 -0.393 0.000 0.952 81 Q CA -0.574 54.907 55.803 -0.538 0.000 0.884 81 Q CB 0.933 29.137 28.738 -0.889 0.000 1.224 81 Q HN 0.578 nan 8.270 nan 0.000 0.422 82 V N 4.671 124.256 119.914 -0.548 0.000 2.379 82 V HA 0.001 4.121 4.120 0.000 0.000 0.245 82 V C 0.459 176.460 176.094 -0.155 0.000 1.044 82 V CA 1.761 63.858 62.300 -0.339 0.000 1.036 82 V CB -0.907 30.653 31.823 -0.438 0.000 0.664 82 V HN 0.770 nan 8.190 nan 0.000 0.453 83 F N -2.527 117.215 119.950 -0.347 0.000 2.978 83 F HA 0.762 5.289 4.527 0.000 0.000 0.324 83 F C -0.587 175.046 175.800 -0.278 0.000 1.157 83 F CA -0.606 57.268 58.000 -0.210 0.000 0.879 83 F CB 0.991 39.947 39.000 -0.073 0.000 1.364 83 F HN 0.033 nan 8.300 nan 0.000 0.465 84 G N 0.397 109.328 108.800 0.219 0.000 2.616 84 G HA2 0.722 4.682 3.960 0.000 0.000 0.294 84 G HA3 0.722 4.682 3.960 0.000 0.000 0.294 84 G C -2.238 172.782 174.900 0.200 0.000 1.489 84 G CA -0.365 44.720 45.100 -0.025 0.000 0.836 84 G HN 1.625 nan 8.290 nan 0.000 0.527 85 F N -1.855 118.246 119.950 0.251 0.000 2.744 85 F HA 0.671 5.198 4.527 0.000 0.000 0.311 85 F C -0.596 175.357 175.800 0.254 0.000 1.144 85 F CA -1.508 56.615 58.000 0.204 0.000 0.938 85 F CB 0.802 39.885 39.000 0.137 0.000 1.292 85 F HN 0.558 nan 8.300 nan 0.000 0.444 86 Q N 0.806 120.925 119.800 0.532 0.000 2.354 86 Q HA 0.534 4.874 4.340 0.000 0.000 0.244 86 Q C -0.673 175.690 176.000 0.605 0.000 0.969 86 Q CA -0.881 55.188 55.803 0.443 0.000 0.885 86 Q CB 2.169 31.097 28.738 0.316 0.000 1.241 86 Q HN 0.595 nan 8.270 nan 0.000 0.461 87 V N 3.219 123.414 119.914 0.470 0.000 2.174 87 V HA 0.065 4.185 4.120 0.000 0.000 0.259 87 V C -0.383 175.877 176.094 0.278 0.000 1.261 87 V CA 0.041 62.581 62.300 0.400 0.000 1.137 87 V CB -0.407 31.634 31.823 0.364 0.000 1.290 87 V HN 0.671 nan 8.190 nan 0.000 0.486 88 Q N 4.785 124.734 119.800 0.249 0.000 2.907 88 Q HA 0.251 4.591 4.340 0.000 0.000 0.262 88 Q C -1.818 174.192 176.000 0.016 0.000 0.997 88 Q CA -1.778 54.131 55.803 0.177 0.000 0.797 88 Q CB 1.761 30.632 28.738 0.223 0.000 1.228 88 Q HN 0.363 nan 8.270 nan 0.000 0.466 89 P HA -0.223 nan 4.420 nan 0.000 0.217 89 P C 0.895 178.054 177.300 -0.235 0.000 1.148 89 P CA 1.743 64.532 63.100 -0.518 0.000 0.834 89 P CB 0.286 31.475 31.700 -0.851 0.000 0.783 90 G N -1.925 106.753 108.800 -0.203 0.000 3.020 90 G HA2 0.108 4.068 3.960 0.000 0.000 0.217 90 G HA3 0.108 4.068 3.960 0.000 0.000 0.217 90 G C 1.190 176.112 174.900 0.036 0.000 1.144 90 G CA 0.055 45.112 45.100 -0.071 0.000 0.760 90 G HN 0.221 nan 8.290 nan 0.000 0.548 91 L N -0.384 120.884 121.223 0.075 0.000 2.515 91 L HA 0.410 4.750 4.340 0.000 0.000 0.202 91 L C 0.516 177.458 176.870 0.120 0.000 1.056 91 L CA 0.269 55.175 54.840 0.110 0.000 0.847 91 L CB 0.237 42.372 42.059 0.126 0.000 1.131 91 L HN 0.002 nan 8.230 nan 0.000 0.484 92 D N -0.390 120.100 120.400 0.150 0.000 2.382 92 D HA 0.047 4.687 4.640 0.000 0.000 0.245 92 D C 1.183 177.514 176.300 0.052 0.000 1.120 92 D CA 0.721 54.795 54.000 0.123 0.000 0.890 92 D CB 1.967 42.873 40.800 0.177 0.000 1.201 92 D HN 0.317 nan 8.370 nan 0.000 0.433 93 G N 2.692 111.496 108.800 0.007 0.000 2.503 93 G HA2 -0.256 3.704 3.960 0.000 0.000 0.221 93 G HA3 -0.256 3.704 3.960 0.000 0.000 0.221 93 G C 1.675 176.494 174.900 -0.135 0.000 1.131 93 G CA 0.733 45.807 45.100 -0.042 0.000 0.756 93 G HN 0.491 nan 8.290 nan 0.000 0.572 94 V N -0.475 119.290 119.914 -0.248 0.000 2.469 94 V HA -0.107 4.013 4.120 0.000 0.000 0.251 94 V C 2.245 177.925 176.094 -0.689 0.000 1.064 94 V CA 1.720 63.682 62.300 -0.563 0.000 1.066 94 V CB -0.411 30.881 31.823 -0.886 0.000 0.667 94 V HN 0.381 nan 8.190 nan 0.000 0.461 95 F N -0.113 119.738 119.950 -0.164 0.000 2.637 95 F HA 0.148 4.675 4.527 0.000 0.000 0.284 95 F C 2.128 177.853 175.800 -0.125 0.000 1.105 95 F CA 0.269 58.176 58.000 -0.155 0.000 1.356 95 F CB -0.499 38.407 39.000 -0.157 0.000 1.096 95 F HN 0.069 nan 8.300 nan 0.000 0.616 96 K N -0.299 120.133 120.400 0.052 0.000 2.173 96 K HA -0.213 4.107 4.320 0.000 0.000 0.207 96 K C 0.914 177.371 176.600 -0.237 0.000 1.046 96 K CA 2.145 58.397 56.287 -0.058 0.000 0.929 96 K CB -0.705 31.754 32.500 -0.067 0.000 0.720 96 K HN 0.312 nan 8.250 nan 0.000 0.453 97 H N 0.076 119.115 119.070 -0.052 0.000 2.505 97 H HA 0.206 4.762 4.556 0.000 0.000 0.289 97 H C -0.058 175.251 175.328 -0.032 0.000 1.052 97 H CA -0.022 55.966 56.048 -0.101 0.000 1.156 97 H CB 0.262 29.893 29.762 -0.218 0.000 1.507 97 H HN 0.144 nan 8.280 nan 0.000 0.548 98 T N 0.690 115.284 114.554 0.067 0.000 2.788 98 T HA 0.012 4.362 4.350 0.000 0.000 0.287 98 T C 1.649 176.364 174.700 0.025 0.000 1.007 98 T CA -0.487 61.638 62.100 0.040 0.000 1.005 98 T CB 1.029 69.935 68.868 0.064 0.000 1.012 98 T HN 0.027 nan 8.240 nan 0.000 0.530 99 L N 2.091 123.303 121.223 -0.017 0.000 1.989 99 L HA -0.031 4.310 4.340 0.000 0.000 0.211 99 L C 2.351 179.203 176.870 -0.031 0.000 1.071 99 L CA 1.549 56.375 54.840 -0.024 0.000 0.749 99 L CB -1.145 40.873 42.059 -0.067 0.000 0.890 99 L HN 0.645 nan 8.230 nan 0.000 0.431 100 L N -0.619 120.554 121.223 -0.083 0.000 2.079 100 L HA -0.097 4.243 4.340 0.000 0.000 0.210 100 L C 2.254 179.071 176.870 -0.088 0.000 1.081 100 L CA 2.142 56.893 54.840 -0.148 0.000 0.752 100 L CB -1.216 40.692 42.059 -0.251 0.000 0.896 100 L HN 0.277 nan 8.230 nan 0.000 0.433 101 G N -1.370 107.412 108.800 -0.030 0.000 2.404 101 G HA2 -0.194 3.767 3.960 0.000 0.000 0.215 101 G HA3 -0.194 3.767 3.960 0.000 0.000 0.215 101 G C 1.411 176.364 174.900 0.087 0.000 1.174 101 G CA 0.513 45.620 45.100 0.012 0.000 0.780 101 G HN 0.414 nan 8.290 nan 0.000 0.537 102 E N 0.544 120.823 120.200 0.132 0.000 2.118 102 E HA -0.089 4.262 4.350 0.000 0.000 0.195 102 E C 2.610 179.340 176.600 0.216 0.000 0.992 102 E CA 0.532 57.065 56.400 0.221 0.000 0.804 102 E CB -0.167 29.667 29.700 0.223 0.000 0.741 102 E HN 0.418 nan 8.360 nan 0.000 0.458 103 I N 0.502 121.179 120.570 0.178 0.000 2.202 103 I HA -0.236 3.934 4.170 0.000 0.000 0.242 103 I C 2.367 178.658 176.117 0.289 0.000 1.091 103 I CA 0.696 62.142 61.300 0.243 0.000 1.368 103 I CB -0.522 37.551 38.000 0.122 0.000 1.058 103 I HN 0.113 nan 8.210 nan 0.000 0.410 104 L N 0.981 122.297 121.223 0.155 0.000 2.127 104 L HA -0.205 4.135 4.340 0.000 0.000 0.211 104 L C 2.034 179.007 176.870 0.170 0.000 1.089 104 L CA 1.620 56.560 54.840 0.167 0.000 0.757 104 L CB -1.073 40.993 42.059 0.011 0.000 0.899 104 L HN 0.289 nan 8.230 nan 0.000 0.434 105 N N -1.654 117.066 118.700 0.033 0.000 2.609 105 N HA -0.159 4.581 4.740 0.000 0.000 0.190 105 N C 0.759 176.119 175.510 -0.249 0.000 1.157 105 N CA 0.622 53.554 53.050 -0.197 0.000 0.918 105 N CB 0.077 38.241 38.487 -0.538 0.000 0.978 105 N HN 0.396 nan 8.380 nan 0.000 0.448 106 Y N -0.873 119.420 120.300 -0.011 0.000 2.457 106 Y HA 0.175 4.725 4.550 0.000 0.000 0.263 106 Y C -0.266 175.374 175.900 -0.433 0.000 1.164 106 Y CA -0.015 57.971 58.100 -0.190 0.000 1.274 106 Y CB 0.208 38.566 38.460 -0.171 0.000 1.097 106 Y HN -0.071 nan 8.280 nan 0.000 0.523 107 Y N -2.357 117.993 120.300 0.083 0.000 2.634 107 Y HA 0.604 5.154 4.550 0.000 0.000 0.340 107 Y C 0.696 176.618 175.900 0.037 0.000 1.058 107 Y CA -1.073 57.061 58.100 0.056 0.000 1.081 107 Y CB 1.315 39.837 38.460 0.102 0.000 1.295 107 Y HN -0.235 nan 8.280 nan 0.000 0.487 108 A N -0.661 122.245 122.820 0.144 0.000 2.288 108 A HA 0.280 4.600 4.320 0.000 0.000 0.216 108 A C -0.247 177.532 177.584 0.325 0.000 1.199 108 A CA 0.362 52.462 52.037 0.106 0.000 0.891 108 A CB -0.196 18.753 19.000 -0.085 0.000 0.923 108 A HN 0.841 nan 8.150 nan 0.000 0.500 109 H N -1.166 118.037 119.070 0.222 0.000 2.768 109 H HA 0.497 5.053 4.556 0.000 0.000 0.371 109 H C -1.186 174.350 175.328 0.346 0.000 1.151 109 H CA -1.010 55.161 56.048 0.205 0.000 1.165 109 H CB 1.649 31.377 29.762 -0.057 0.000 1.722 109 H HN 0.584 nan 8.280 nan 0.000 0.543 110 W N 1.398 122.864 121.300 0.276 0.000 3.062 110 W HA 0.671 5.331 4.660 0.000 0.000 0.336 110 W C -1.716 174.693 176.519 -0.183 0.000 1.224 110 W CA -1.165 56.211 57.345 0.052 0.000 1.159 110 W CB 1.660 31.145 29.460 0.042 0.000 1.454 110 W HN 0.564 nan 8.180 nan 0.000 0.569 111 S N 0.890 116.170 115.700 -0.701 0.000 2.542 111 S HA 0.742 5.212 4.470 0.000 0.000 0.276 111 S C -0.604 173.015 174.600 -1.635 0.000 1.148 111 S CA 0.510 57.689 58.200 -1.700 0.000 0.886 111 S CB 0.965 63.130 63.200 -1.726 0.000 1.109 111 S HN 1.998 nan 8.310 nan 0.000 0.458 112 G N 1.967 109.810 108.800 -1.595 0.000 2.351 112 G HA2 0.299 4.259 3.960 0.000 0.000 0.353 112 G HA3 0.299 4.259 3.960 0.000 0.000 0.353 112 G C -1.063 173.910 174.900 0.121 0.000 1.358 112 G CA -0.393 44.310 45.100 -0.662 0.000 0.995 112 G HN 0.983 nan 8.290 nan 0.000 0.611 113 S N -0.774 115.074 115.700 0.247 0.000 2.616 113 S HA 0.778 5.248 4.470 0.000 0.000 0.277 113 S C 0.269 175.071 174.600 0.336 0.000 1.234 113 S CA -0.341 58.033 58.200 0.291 0.000 1.028 113 S CB 1.034 64.336 63.200 0.171 0.000 0.988 113 S HN 0.572 nan 8.310 nan 0.000 0.522 114 I N 1.761 122.459 120.570 0.213 0.000 2.569 114 I HA 0.408 4.578 4.170 0.000 0.000 0.296 114 I C -0.337 175.803 176.117 0.037 0.000 1.028 114 I CA -0.670 60.693 61.300 0.106 0.000 1.082 114 I CB 1.949 39.987 38.000 0.065 0.000 1.264 114 I HN 0.337 nan 8.210 nan 0.000 0.429 115 K N 6.072 126.470 120.400 -0.003 0.000 2.235 115 K HA 0.631 4.951 4.320 0.000 0.000 0.266 115 K C -1.271 175.314 176.600 -0.024 0.000 0.980 115 K CA -0.520 55.763 56.287 -0.007 0.000 0.849 115 K CB 1.776 34.264 32.500 -0.020 0.000 1.098 115 K HN 0.434 nan 8.250 nan 0.000 0.445 116 L N 3.117 124.327 121.223 -0.022 0.000 2.316 116 L HA 0.315 4.656 4.340 0.000 0.000 0.280 116 L C -0.447 176.226 176.870 -0.328 0.000 1.006 116 L CA -0.579 54.175 54.840 -0.142 0.000 0.836 116 L CB 1.799 43.875 42.059 0.028 0.000 1.221 116 L HN 0.595 nan 8.230 nan 0.000 0.418 117 T N 3.144 117.454 114.554 -0.407 0.000 2.767 117 T HA 0.543 4.893 4.350 0.000 0.000 0.284 117 T C -0.543 173.716 174.700 -0.735 0.000 0.973 117 T CA -0.120 61.725 62.100 -0.425 0.000 0.996 117 T CB 0.545 69.249 68.868 -0.274 0.000 0.927 117 T HN 0.075 nan 8.240 nan 0.000 0.456 118 F N 2.095 121.802 119.950 -0.405 0.000 2.458 118 F HA 0.608 5.135 4.527 0.000 0.000 0.336 118 F C 0.147 175.697 175.800 -0.416 0.000 1.114 118 F CA -0.998 56.754 58.000 -0.414 0.000 0.987 118 F CB 1.562 40.289 39.000 -0.455 0.000 1.130 118 F HN 0.222 nan 8.300 nan 0.000 0.458 119 V N 5.444 125.325 119.914 -0.055 0.000 2.540 119 V HA 0.485 4.605 4.120 0.000 0.000 0.302 119 V C -1.322 174.984 176.094 0.353 0.000 1.035 119 V CA -0.875 61.477 62.300 0.087 0.000 0.873 119 V CB 1.430 33.131 31.823 -0.204 0.000 0.992 119 V HN 0.587 nan 8.190 nan 0.000 0.428 120 F N 6.482 126.662 119.950 0.384 0.000 2.420 120 F HA 0.451 4.978 4.527 0.000 0.000 0.352 120 F C 0.662 176.545 175.800 0.138 0.000 1.108 120 F CA -0.169 57.983 58.000 0.252 0.000 1.162 120 F CB 0.916 40.032 39.000 0.194 0.000 1.118 120 F HN 0.558 nan 8.300 nan 0.000 0.510 121 C N 5.553 124.557 119.300 -0.492 0.000 2.638 121 C HA 0.445 4.905 4.460 0.000 0.000 0.282 121 C C 1.169 175.937 174.990 -0.369 0.000 1.473 121 C CA -0.506 58.346 59.018 -0.278 0.000 1.781 121 C CB -1.276 26.376 27.740 -0.146 0.000 2.780 121 C HN 1.010 nan 8.230 nan 0.000 0.531 122 G N 1.187 109.563 108.800 -0.708 0.000 2.525 122 G HA2 0.459 4.419 3.960 0.000 0.000 0.287 122 G HA3 0.459 4.419 3.960 0.000 0.000 0.287 122 G C 0.283 175.227 174.900 0.072 0.000 1.350 122 G CA 0.107 45.046 45.100 -0.268 0.000 1.039 122 G HN 0.547 nan 8.290 nan 0.000 0.513 123 S N -1.295 114.481 115.700 0.127 0.000 2.589 123 S HA 0.395 4.865 4.470 0.000 0.000 0.265 123 S C 1.609 176.312 174.600 0.172 0.000 1.342 123 S CA 0.320 58.592 58.200 0.120 0.000 1.005 123 S CB 1.296 64.549 63.200 0.090 0.000 0.909 123 S HN 1.280 nan 8.310 nan 0.000 0.555 124 A N 1.384 124.275 122.820 0.119 0.000 2.015 124 A HA 0.030 4.350 4.320 0.000 0.000 0.219 124 A C 2.034 179.667 177.584 0.082 0.000 1.163 124 A CA 0.950 53.051 52.037 0.107 0.000 0.646 124 A CB -0.671 18.375 19.000 0.076 0.000 0.806 124 A HN 0.789 nan 8.150 nan 0.000 0.448 125 M N -0.123 119.521 119.600 0.073 0.000 2.619 125 M HA 0.175 4.655 4.480 0.000 0.000 0.251 125 M C 1.126 177.456 176.300 0.051 0.000 1.106 125 M CA 0.179 55.508 55.300 0.050 0.000 1.086 125 M CB -1.539 31.087 32.600 0.042 0.000 1.465 125 M HN 0.387 nan 8.290 nan 0.000 0.506 126 A N 0.334 123.212 122.820 0.097 0.000 2.351 126 A HA 0.474 4.794 4.320 0.000 0.000 0.257 126 A C 0.280 177.845 177.584 -0.032 0.000 1.087 126 A CA 0.127 52.225 52.037 0.102 0.000 0.798 126 A CB 0.430 19.608 19.000 0.297 0.000 1.033 126 A HN 0.278 nan 8.150 nan 0.000 0.488 127 T N -0.954 113.544 114.554 -0.094 0.000 2.883 127 T HA 0.753 5.103 4.350 0.000 0.000 0.301 127 T C -0.305 174.226 174.700 -0.281 0.000 1.158 127 T CA 0.326 62.304 62.100 -0.204 0.000 1.007 127 T CB 1.848 70.641 68.868 -0.124 0.000 1.186 127 T HN 2.132 nan 8.240 nan 0.000 0.499 128 G N 1.855 110.429 108.800 -0.376 0.000 2.358 128 G HA2 0.437 4.397 3.960 0.000 0.000 0.303 128 G HA3 0.437 4.397 3.960 0.000 0.000 0.303 128 G C -2.314 172.234 174.900 -0.587 0.000 1.537 128 G CA -0.846 43.974 45.100 -0.467 0.000 0.928 128 G HN 0.672 nan 8.290 nan 0.000 0.656 129 K N 0.099 120.141 120.400 -0.597 0.000 2.397 129 K HA 0.704 5.024 4.320 0.000 0.000 0.253 129 K C -1.367 174.880 176.600 -0.589 0.000 0.932 129 K CA -0.588 55.424 56.287 -0.459 0.000 0.795 129 K CB 2.172 34.555 32.500 -0.196 0.000 1.159 129 K HN 0.292 nan 8.250 nan 0.000 0.424 130 F N 1.469 121.384 119.950 -0.058 0.000 2.556 130 F HA 0.526 5.053 4.527 0.000 0.000 0.327 130 F C -0.295 175.573 175.800 0.113 0.000 1.059 130 F CA -1.103 56.905 58.000 0.013 0.000 0.953 130 F CB 1.308 40.306 39.000 -0.003 0.000 1.227 130 F HN 0.222 nan 8.300 nan 0.000 0.478 131 L N 3.097 124.510 121.223 0.317 0.000 2.319 131 L HA 0.579 4.919 4.340 0.000 0.000 0.281 131 L C -1.581 175.419 176.870 0.216 0.000 1.005 131 L CA -0.452 54.541 54.840 0.256 0.000 0.828 131 L CB 0.927 43.096 42.059 0.182 0.000 1.227 131 L HN 0.520 nan 8.230 nan 0.000 0.415 132 L N 5.732 127.064 121.223 0.181 0.000 2.280 132 L HA 0.725 5.065 4.340 0.000 0.000 0.287 132 L C -0.111 176.863 176.870 0.174 0.000 1.023 132 L CA -0.245 54.634 54.840 0.064 0.000 0.819 132 L CB 1.534 43.596 42.059 0.004 0.000 1.212 132 L HN 0.706 nan 8.230 nan 0.000 0.420 133 A N 3.404 126.316 122.820 0.153 0.000 2.365 133 A HA 0.681 5.001 4.320 0.000 0.000 0.318 133 A C -1.786 175.934 177.584 0.225 0.000 1.091 133 A CA -0.429 51.730 52.037 0.204 0.000 0.763 133 A CB 1.378 20.460 19.000 0.138 0.000 1.248 133 A HN 0.571 nan 8.150 nan 0.000 0.442 134 Y N 1.668 122.036 120.300 0.114 0.000 2.350 134 Y HA 0.642 5.192 4.550 0.000 0.000 0.338 134 Y C -0.303 175.643 175.900 0.077 0.000 0.961 134 Y CA -1.169 56.990 58.100 0.097 0.000 1.100 134 Y CB 1.524 40.055 38.460 0.118 0.000 1.179 134 Y HN 0.912 nan 8.280 nan 0.000 0.454 135 A N 8.508 131.000 122.820 -0.547 0.000 2.273 135 A HA 0.714 5.034 4.320 0.000 0.000 0.315 135 A C -2.942 174.183 177.584 -0.765 0.000 1.256 135 A CA -1.987 49.731 52.037 -0.531 0.000 0.851 135 A CB 0.485 19.360 19.000 -0.209 0.000 1.172 135 A HN 0.618 nan 8.150 nan 0.000 0.508 136 P HA 0.228 nan 4.420 nan 0.000 0.272 136 P C -2.201 174.971 177.300 -0.214 0.000 1.230 136 P CA -0.775 62.073 63.100 -0.421 0.000 0.788 136 P CB 0.065 31.612 31.700 -0.255 0.000 0.949 137 P HA 0.003 nan 4.420 nan 0.000 0.272 137 P C 0.669 177.925 177.300 -0.074 0.000 1.248 137 P CA 0.633 63.689 63.100 -0.073 0.000 0.799 137 P CB 0.131 31.796 31.700 -0.057 0.000 0.997 138 G N -1.757 107.015 108.800 -0.046 0.000 2.284 138 G HA2 0.102 4.063 3.960 0.000 0.000 0.201 138 G HA3 0.102 4.063 3.960 0.000 0.000 0.201 138 G C 0.023 174.906 174.900 -0.028 0.000 0.998 138 G CA 0.257 45.333 45.100 -0.039 0.000 0.651 138 G HN 0.917 nan 8.290 nan 0.000 0.489 139 A N -0.485 122.318 122.820 -0.028 0.000 2.564 139 A HA 0.788 5.108 4.320 0.000 0.000 0.288 139 A C -0.373 177.207 177.584 -0.006 0.000 1.164 139 A CA -0.500 51.526 52.037 -0.019 0.000 0.712 139 A CB 0.802 19.784 19.000 -0.031 0.000 1.303 139 A HN 0.218 nan 8.150 nan 0.000 0.418 140 N N 0.318 119.020 118.700 0.004 0.000 2.408 140 N HA 0.454 5.194 4.740 0.000 0.000 0.260 140 N C 0.313 175.836 175.510 0.022 0.000 1.242 140 N CA 0.305 53.366 53.050 0.020 0.000 0.959 140 N CB 1.141 39.643 38.487 0.025 0.000 1.201 140 N HN 0.898 nan 8.380 nan 0.000 0.511 141 A N 1.932 124.778 122.820 0.043 0.000 2.567 141 A HA 0.108 4.428 4.320 0.000 0.000 0.240 141 A C -1.837 175.789 177.584 0.072 0.000 1.053 141 A CA -0.664 51.409 52.037 0.060 0.000 0.755 141 A CB -0.636 18.411 19.000 0.078 0.000 0.978 141 A HN 0.421 nan 8.150 nan 0.000 0.507 142 P HA 0.065 nan 4.420 nan 0.000 0.264 142 P C -0.284 177.112 177.300 0.158 0.000 1.183 142 P CA 0.245 63.382 63.100 0.061 0.000 0.763 142 P CB 0.597 32.312 31.700 0.026 0.000 0.807 143 K N 0.574 121.021 120.400 0.080 0.000 2.358 143 K HA 0.160 4.480 4.320 0.000 0.000 0.197 143 K C 0.491 177.161 176.600 0.117 0.000 1.025 143 K CA 0.107 56.486 56.287 0.153 0.000 1.104 143 K CB 0.291 32.840 32.500 0.081 0.000 0.855 143 K HN 0.635 nan 8.250 nan 0.000 0.531 144 S N -2.329 113.243 115.700 -0.212 0.000 2.596 144 S HA 0.349 4.819 4.470 0.000 0.000 0.270 144 S C 0.357 174.223 174.600 -1.223 0.000 1.155 144 S CA -1.028 56.860 58.200 -0.521 0.000 0.827 144 S CB 1.700 64.743 63.200 -0.261 0.000 1.130 144 S HN 0.050 nan 8.310 nan 0.000 0.467 145 R N 0.716 120.486 120.500 -1.217 0.000 2.096 145 R HA -0.081 4.259 4.340 0.000 0.000 0.235 145 R C 2.002 177.884 176.300 -0.696 0.000 1.127 145 R CA 1.744 57.105 56.100 -1.233 0.000 0.968 145 R CB -0.429 29.506 30.300 -0.607 0.000 0.861 145 R HN 0.701 nan 8.270 nan 0.000 0.440 146 K N 0.932 121.062 120.400 -0.449 0.000 2.020 146 K HA -0.181 4.139 4.320 0.000 0.000 0.212 146 K C 1.397 177.823 176.600 -0.290 0.000 1.050 146 K CA 2.340 58.451 56.287 -0.293 0.000 0.929 146 K CB -0.227 32.153 32.500 -0.200 0.000 0.714 146 K HN 0.169 nan 8.250 nan 0.000 0.443 147 D N -0.346 119.872 120.400 -0.303 0.000 2.178 147 D HA -0.074 4.567 4.640 0.000 0.000 0.202 147 D C 1.686 177.840 176.300 -0.244 0.000 0.974 147 D CA 1.350 55.213 54.000 -0.228 0.000 0.841 147 D CB -0.213 40.482 40.800 -0.176 0.000 0.953 147 D HN 0.387 nan 8.370 nan 0.000 0.478 148 A N 1.087 123.678 122.820 -0.381 0.000 1.929 148 A HA -0.111 4.209 4.320 0.000 0.000 0.216 148 A C 2.054 179.456 177.584 -0.303 0.000 1.176 148 A CA 1.427 53.286 52.037 -0.297 0.000 0.628 148 A CB -0.534 18.237 19.000 -0.383 0.000 0.816 148 A HN 0.300 nan 8.150 nan 0.000 0.444 149 M N -0.817 118.531 119.600 -0.420 0.000 2.686 149 M HA 0.211 4.691 4.480 0.000 0.000 0.246 149 M C 1.013 177.142 176.300 -0.284 0.000 1.096 149 M CA 1.342 56.304 55.300 -0.564 0.000 1.076 149 M CB -0.800 31.476 32.600 -0.539 0.000 1.504 149 M HN 0.161 nan 8.290 nan 0.000 0.524 150 L N 0.151 121.278 121.223 -0.160 0.000 2.492 150 L HA 0.270 4.610 4.340 0.000 0.000 0.223 150 L C 1.518 178.385 176.870 -0.006 0.000 1.132 150 L CA 0.018 54.822 54.840 -0.060 0.000 0.850 150 L CB -0.830 41.185 42.059 -0.074 0.000 0.966 150 L HN 0.570 nan 8.230 nan 0.000 0.454 151 G N -0.924 107.876 108.800 0.001 0.000 2.702 151 G HA2 0.291 4.251 3.960 0.000 0.000 0.254 151 G HA3 0.291 4.251 3.960 0.000 0.000 0.254 151 G C -0.530 174.482 174.900 0.187 0.000 1.380 151 G CA -0.312 44.808 45.100 0.033 0.000 1.042 151 G HN -0.128 nan 8.290 nan 0.000 0.557 152 T N 1.282 115.927 114.554 0.152 0.000 2.870 152 T HA 0.437 4.787 4.350 0.000 0.000 0.300 152 T C -0.162 174.720 174.700 0.304 0.000 0.989 152 T CA 0.430 62.657 62.100 0.211 0.000 1.139 152 T CB -0.077 68.953 68.868 0.270 0.000 0.920 152 T HN 0.723 nan 8.240 nan 0.000 0.537 153 H N 1.038 120.171 119.070 0.104 0.000 3.037 153 H HA 0.535 5.091 4.556 0.000 0.000 0.336 153 H C -1.651 173.735 175.328 0.097 0.000 1.323 153 H CA -1.163 54.949 56.048 0.106 0.000 1.159 153 H CB 0.659 30.470 29.762 0.082 0.000 1.882 153 H HN 0.509 nan 8.280 nan 0.000 0.535 154 I N 0.979 121.665 120.570 0.194 0.000 2.785 154 I HA 0.494 4.664 4.170 0.000 0.000 0.302 154 I C -0.222 176.042 176.117 0.245 0.000 1.069 154 I CA -1.280 60.100 61.300 0.133 0.000 1.045 154 I CB 2.662 40.736 38.000 0.124 0.000 1.236 154 I HN 0.373 nan 8.210 nan 0.000 0.429 155 I N 3.070 123.773 120.570 0.223 0.000 2.355 155 I HA 0.212 4.383 4.170 0.000 0.000 0.288 155 I C -1.267 175.028 176.117 0.298 0.000 0.999 155 I CA -0.271 61.180 61.300 0.251 0.000 1.163 155 I CB 1.702 39.814 38.000 0.187 0.000 1.316 155 I HN 0.614 nan 8.210 nan 0.000 0.454 156 W N 8.059 129.430 121.300 0.119 0.000 2.335 156 W HA 0.350 5.010 4.660 0.000 0.000 0.307 156 W C -0.710 175.862 176.519 0.089 0.000 1.117 156 W CA -0.952 56.466 57.345 0.121 0.000 1.228 156 W CB 0.894 30.458 29.460 0.173 0.000 1.240 156 W HN 0.373 nan 8.180 nan 0.000 0.468 157 D N 4.922 125.483 120.400 0.268 0.000 2.329 157 D HA 0.278 4.918 4.640 0.000 0.000 0.232 157 D C -0.758 175.447 176.300 -0.158 0.000 1.088 157 D CA -0.286 53.691 54.000 -0.038 0.000 0.835 157 D CB 1.389 42.205 40.800 0.026 0.000 1.078 157 D HN 0.084 nan 8.370 nan 0.000 0.495 158 V N 3.570 123.197 119.914 -0.479 0.000 2.585 158 V HA 0.599 4.719 4.120 0.000 0.000 0.296 158 V C 1.289 177.259 176.094 -0.206 0.000 1.035 158 V CA 0.735 62.745 62.300 -0.483 0.000 1.084 158 V CB 0.679 31.962 31.823 -0.900 0.000 0.953 158 V HN 0.753 nan 8.190 nan 0.000 0.483 159 G N 2.579 111.346 108.800 -0.055 0.000 2.677 159 G HA2 0.375 4.335 3.960 0.000 0.000 0.283 159 G HA3 0.375 4.335 3.960 0.000 0.000 0.283 159 G C -0.069 174.865 174.900 0.057 0.000 1.221 159 G CA -0.181 44.917 45.100 -0.002 0.000 0.851 159 G HN 0.581 nan 8.290 nan 0.000 0.504 160 L N -0.232 121.028 121.223 0.061 0.000 2.131 160 L HA 0.193 4.533 4.340 0.000 0.000 0.210 160 L C 0.960 177.889 176.870 0.099 0.000 1.092 160 L CA 1.594 56.478 54.840 0.073 0.000 0.759 160 L CB -0.471 41.621 42.059 0.056 0.000 0.903 160 L HN 0.302 nan 8.230 nan 0.000 0.435 161 Q N 0.204 120.073 119.800 0.114 0.000 2.381 161 Q HA 0.115 4.455 4.340 0.000 0.000 0.243 161 Q C 1.579 177.706 176.000 0.211 0.000 1.154 161 Q CA 0.681 56.564 55.803 0.134 0.000 0.899 161 Q CB 0.555 29.370 28.738 0.129 0.000 1.396 161 Q HN 0.556 nan 8.270 nan 0.000 0.485 162 S N 0.349 116.171 115.700 0.202 0.000 2.447 162 S HA -0.012 4.458 4.470 0.000 0.000 0.233 162 S C 0.695 175.523 174.600 0.381 0.000 1.006 162 S CA 0.240 58.615 58.200 0.293 0.000 0.957 162 S CB 0.324 63.654 63.200 0.216 0.000 0.773 162 S HN 0.302 nan 8.310 nan 0.000 0.507 163 S N -0.028 115.792 115.700 0.199 0.000 2.578 163 S HA 0.682 5.152 4.470 0.000 0.000 0.301 163 S C -0.740 173.761 174.600 -0.165 0.000 1.091 163 S CA -0.777 57.430 58.200 0.011 0.000 1.032 163 S CB 1.638 64.785 63.200 -0.088 0.000 1.064 163 S HN 0.524 nan 8.310 nan 0.000 0.508 164 C N 2.469 121.441 119.300 -0.546 0.000 2.609 164 C HA 0.738 5.198 4.460 0.000 0.000 0.313 164 C C -0.966 173.825 174.990 -0.332 0.000 1.175 164 C CA -0.304 58.356 59.018 -0.597 0.000 1.434 164 C CB 0.407 27.323 27.740 -1.373 0.000 2.005 164 C HN 0.699 nan 8.230 nan 0.000 0.471 165 V N 6.336 126.157 119.914 -0.155 0.000 2.347 165 V HA 0.424 4.544 4.120 0.000 0.000 0.280 165 V C -0.182 175.931 176.094 0.032 0.000 1.021 165 V CA -0.399 61.867 62.300 -0.056 0.000 0.847 165 V CB 1.237 33.034 31.823 -0.043 0.000 0.990 165 V HN 0.734 nan 8.190 nan 0.000 0.444 166 L N 6.392 127.692 121.223 0.128 0.000 2.265 166 L HA 0.586 4.926 4.340 0.000 0.000 0.289 166 L C -0.294 176.649 176.870 0.121 0.000 1.033 166 L CA 0.241 55.188 54.840 0.178 0.000 0.814 166 L CB 0.940 43.205 42.059 0.343 0.000 1.203 166 L HN 0.787 nan 8.230 nan 0.000 0.423 167 C N 6.695 126.043 119.300 0.080 0.000 2.295 167 C HA 0.532 4.993 4.460 0.000 0.000 0.331 167 C C 0.333 175.337 174.990 0.023 0.000 1.280 167 C CA -0.889 58.159 59.018 0.049 0.000 1.746 167 C CB -0.394 27.371 27.740 0.042 0.000 2.328 167 C HN 0.776 nan 8.230 nan 0.000 0.521 168 I N 9.284 129.834 120.570 -0.033 0.000 2.282 168 I HA 0.252 4.422 4.170 0.000 0.000 0.290 168 I C -1.690 174.374 176.117 -0.087 0.000 1.090 168 I CA -1.382 59.786 61.300 -0.220 0.000 1.231 168 I CB 0.671 38.458 38.000 -0.354 0.000 1.434 168 I HN 0.548 nan 8.210 nan 0.000 0.487 169 P HA -0.131 nan 4.420 nan 0.000 0.269 169 P C -0.525 176.847 177.300 0.121 0.000 1.209 169 P CA -0.277 62.872 63.100 0.082 0.000 0.776 169 P CB 0.817 32.570 31.700 0.088 0.000 0.876 170 W N 5.684 126.963 121.300 -0.035 0.000 2.529 170 W HA 0.298 4.958 4.660 0.000 0.000 0.319 170 W C -1.407 175.073 176.519 -0.065 0.000 1.362 170 W CA -0.140 57.161 57.345 -0.073 0.000 1.348 170 W CB -0.005 29.369 29.460 -0.143 0.000 1.403 170 W HN 0.238 nan 8.180 nan 0.000 0.519 171 I N 6.894 127.174 120.570 -0.484 0.000 2.439 171 I HA 0.171 4.341 4.170 0.000 0.000 0.283 171 I C -0.204 175.499 176.117 -0.689 0.000 1.023 171 I CA -0.292 60.761 61.300 -0.413 0.000 1.100 171 I CB 1.639 39.562 38.000 -0.129 0.000 1.238 171 I HN 0.253 nan 8.210 nan 0.000 0.445 172 S N 4.669 119.926 115.700 -0.738 0.000 2.547 172 S HA 0.206 4.676 4.470 0.000 0.000 0.270 172 S C 0.457 174.832 174.600 -0.375 0.000 1.150 172 S CA -0.621 57.172 58.200 -0.678 0.000 0.850 172 S CB 2.010 64.523 63.200 -1.145 0.000 1.118 172 S HN 0.675 nan 8.310 nan 0.000 0.461 173 Q N 1.900 121.524 119.800 -0.294 0.000 2.123 173 Q HA 0.012 4.353 4.340 0.000 0.000 0.199 173 Q C 0.782 176.728 176.000 -0.089 0.000 0.966 173 Q CA 1.647 57.347 55.803 -0.171 0.000 0.845 173 Q CB -1.079 27.561 28.738 -0.164 0.000 0.907 173 Q HN 0.794 nan 8.270 nan 0.000 0.439 174 T N -2.262 112.233 114.554 -0.098 0.000 2.934 174 T HA 0.279 4.630 4.350 0.000 0.000 0.283 174 T C 0.796 175.594 174.700 0.163 0.000 1.005 174 T CA -0.638 61.499 62.100 0.062 0.000 1.041 174 T CB 1.035 69.938 68.868 0.058 0.000 1.042 174 T HN 0.199 nan 8.240 nan 0.000 0.505 175 H N 0.035 119.145 119.070 0.067 0.000 2.491 175 H HA 0.081 4.637 4.556 0.000 0.000 0.290 175 H C -0.307 174.811 175.328 -0.350 0.000 1.050 175 H CA 1.000 57.006 56.048 -0.071 0.000 1.309 175 H CB 0.177 29.844 29.762 -0.158 0.000 1.392 175 H HN 0.545 nan 8.280 nan 0.000 0.554 176 Y N -0.637 119.730 120.300 0.111 0.000 2.581 176 Y HA 0.431 4.981 4.550 0.000 0.000 0.345 176 Y C -0.013 175.796 175.900 -0.151 0.000 1.036 176 Y CA -0.977 57.052 58.100 -0.117 0.000 1.042 176 Y CB 1.821 40.137 38.460 -0.240 0.000 1.289 176 Y HN -0.237 nan 8.280 nan 0.000 0.471 177 R N 1.026 121.415 120.500 -0.185 0.000 2.807 177 R HA 0.543 4.883 4.340 0.000 0.000 0.276 177 R C -1.560 174.714 176.300 -0.043 0.000 0.979 177 R CA -1.158 54.801 56.100 -0.235 0.000 0.928 177 R CB 1.504 31.499 30.300 -0.509 0.000 1.191 177 R HN 0.366 nan 8.270 nan 0.000 0.471 178 L N 2.579 123.900 121.223 0.164 0.000 2.426 178 L HA 0.006 4.346 4.340 0.000 0.000 0.271 178 L C 1.675 178.857 176.870 0.520 0.000 1.169 178 L CA 0.520 55.556 54.840 0.327 0.000 0.836 178 L CB 1.086 43.300 42.059 0.258 0.000 1.112 178 L HN 0.671 nan 8.230 nan 0.000 0.465 179 V N 2.753 122.982 119.914 0.525 0.000 2.548 179 V HA -0.143 3.977 4.120 0.000 0.000 0.249 179 V C 1.317 177.565 176.094 0.256 0.000 1.055 179 V CA 1.016 63.569 62.300 0.422 0.000 1.065 179 V CB -0.464 31.516 31.823 0.261 0.000 0.681 179 V HN 0.927 nan 8.190 nan 0.000 0.462 180 Q N 1.442 121.373 119.800 0.218 0.000 3.184 180 Q HA 0.222 4.562 4.340 0.000 0.000 0.288 180 Q C 0.373 176.488 176.000 0.193 0.000 1.412 180 Q CA 0.112 56.008 55.803 0.155 0.000 0.991 180 Q CB -0.666 28.139 28.738 0.111 0.000 1.688 180 Q HN 0.785 nan 8.270 nan 0.000 0.554 181 Q N 1.949 121.890 119.800 0.235 0.000 2.333 181 Q HA -0.000 4.340 4.340 0.000 0.000 0.299 181 Q C -0.525 175.583 176.000 0.180 0.000 1.067 181 Q CA 0.866 56.813 55.803 0.240 0.000 0.943 181 Q CB 0.570 29.477 28.738 0.281 0.000 1.233 181 Q HN 0.716 nan 8.270 nan 0.000 0.401 182 D N 0.246 120.749 120.400 0.171 0.000 2.654 182 D HA 0.094 4.734 4.640 0.000 0.000 0.255 182 D C 0.231 176.616 176.300 0.141 0.000 1.101 182 D CA -0.619 53.470 54.000 0.149 0.000 1.116 182 D CB 0.398 41.289 40.800 0.152 0.000 1.348 182 D HN 0.379 nan 8.370 nan 0.000 0.609 183 E N -1.031 119.248 120.200 0.131 0.000 2.106 183 E HA -0.169 4.181 4.350 0.000 0.000 0.192 183 E C 1.628 178.294 176.600 0.111 0.000 0.984 183 E CA 1.031 57.497 56.400 0.109 0.000 0.806 183 E CB -0.560 29.199 29.700 0.099 0.000 0.750 183 E HN 0.523 nan 8.360 nan 0.000 0.458 184 Y N 0.767 121.086 120.300 0.033 0.000 2.256 184 Y HA -0.160 4.390 4.550 0.000 0.000 0.288 184 Y C 1.456 177.360 175.900 0.006 0.000 1.155 184 Y CA 1.961 60.071 58.100 0.016 0.000 1.203 184 Y CB -0.185 38.285 38.460 0.017 0.000 0.980 184 Y HN 0.110 nan 8.280 nan 0.000 0.530 185 T N -1.960 112.571 114.554 -0.039 0.000 3.258 185 T HA 0.257 4.607 4.350 0.000 0.000 0.259 185 T C 0.373 175.048 174.700 -0.042 0.000 0.963 185 T CA 0.047 62.075 62.100 -0.121 0.000 0.919 185 T CB -0.360 68.510 68.868 0.005 0.000 1.110 185 T HN 0.184 nan 8.240 nan 0.000 0.550 186 S N 0.631 116.307 115.700 -0.040 0.000 2.563 186 S HA 0.479 4.949 4.470 0.000 0.000 0.284 186 S C 1.185 175.786 174.600 0.002 0.000 1.331 186 S CA 0.080 58.294 58.200 0.023 0.000 1.047 186 S CB 0.285 63.492 63.200 0.012 0.000 0.859 186 S HN 0.727 nan 8.310 nan 0.000 0.514 187 A N 3.065 125.947 122.820 0.104 0.000 2.508 187 A HA 0.646 4.966 4.320 0.000 0.000 0.250 187 A C 1.020 178.741 177.584 0.228 0.000 1.208 187 A CA 0.518 52.632 52.037 0.129 0.000 0.960 187 A CB -0.658 18.495 19.000 0.255 0.000 1.099 187 A HN 1.974 nan 8.150 nan 0.000 0.542 188 G N 0.391 109.290 108.800 0.166 0.000 2.627 188 G HA2 -0.119 3.841 3.960 0.000 0.000 0.214 188 G HA3 -0.119 3.841 3.960 0.000 0.000 0.214 188 G C -0.632 174.418 174.900 0.249 0.000 1.331 188 G CA -0.254 44.931 45.100 0.141 0.000 0.891 188 G HN 1.252 nan 8.290 nan 0.000 0.539 189 N N -1.854 116.965 118.700 0.198 0.000 2.455 189 N HA 0.684 5.424 4.740 0.000 0.000 0.278 189 N C -0.911 174.740 175.510 0.235 0.000 1.291 189 N CA -0.244 52.944 53.050 0.231 0.000 0.780 189 N CB 2.744 41.310 38.487 0.131 0.000 1.520 189 N HN 1.726 nan 8.380 nan 0.000 0.486 190 V N -1.322 118.646 119.914 0.089 0.000 2.656 190 V HA 0.819 4.939 4.120 0.000 0.000 0.307 190 V C -0.378 175.569 176.094 -0.244 0.000 1.051 190 V CA -0.129 62.179 62.300 0.013 0.000 0.893 190 V CB 1.154 33.034 31.823 0.095 0.000 0.999 190 V HN 1.049 nan 8.190 nan 0.000 0.426 191 T N 2.366 116.802 114.554 -0.197 0.000 2.906 191 T HA 0.712 5.062 4.350 0.000 0.000 0.295 191 T C -0.666 173.651 174.700 -0.638 0.000 1.075 191 T CA -0.534 61.308 62.100 -0.430 0.000 1.005 191 T CB 1.362 70.175 68.868 -0.091 0.000 1.136 191 T HN 1.518 nan 8.240 nan 0.000 0.498 192 C N 2.179 120.725 119.300 -1.256 0.000 2.626 192 C HA 0.933 5.393 4.460 0.000 0.000 0.310 192 C C -1.979 172.311 174.990 -1.167 0.000 1.191 192 C CA -0.623 57.747 59.018 -1.080 0.000 1.517 192 C CB -0.156 26.658 27.740 -1.543 0.000 2.102 192 C HN 0.920 nan 8.230 nan 0.000 0.479 193 W N 2.740 123.904 121.300 -0.227 0.000 3.033 193 W HA 0.519 5.179 4.660 0.000 0.000 0.336 193 W C -1.113 175.409 176.519 0.004 0.000 1.173 193 W CA -0.780 56.503 57.345 -0.103 0.000 1.185 193 W CB 0.363 29.792 29.460 -0.052 0.000 1.425 193 W HN 0.610 nan 8.180 nan 0.000 0.536 194 Y N 1.836 122.327 120.300 0.318 0.000 2.544 194 Y HA 0.040 4.590 4.550 0.000 0.000 0.330 194 Y C 1.672 177.620 175.900 0.080 0.000 1.136 194 Y CA 0.419 58.605 58.100 0.143 0.000 1.417 194 Y CB 0.883 39.397 38.460 0.089 0.000 1.229 194 Y HN 0.483 nan 8.280 nan 0.000 0.532 195 Q N 1.398 121.256 119.800 0.096 0.000 2.376 195 Q HA 0.038 4.378 4.340 0.000 0.000 0.206 195 Q C 0.284 176.288 176.000 0.007 0.000 0.921 195 Q CA 0.906 56.741 55.803 0.053 0.000 0.911 195 Q CB 0.699 29.452 28.738 0.025 0.000 1.032 195 Q HN 0.664 nan 8.270 nan 0.000 0.510 196 T N 0.110 114.642 114.554 -0.035 0.000 3.901 196 T HA 0.428 4.778 4.350 0.000 0.000 0.222 196 T C -0.160 174.478 174.700 -0.102 0.000 0.853 196 T CA 0.121 62.181 62.100 -0.065 0.000 1.576 196 T CB -0.886 67.927 68.868 -0.092 0.000 0.787 196 T HN 0.527 nan 8.240 nan 0.000 0.612 197 G N 2.643 111.400 108.800 -0.071 0.000 3.205 197 G HA2 -0.175 3.785 3.960 0.000 0.000 0.909 197 G HA3 -0.175 3.785 3.960 0.000 0.000 0.909 197 G C -0.059 174.765 174.900 -0.127 0.000 1.406 197 G CA -0.136 44.886 45.100 -0.130 0.000 1.077 197 G HN 0.822 nan 8.290 nan 0.000 0.529 198 I N 0.678 121.213 120.570 -0.059 0.000 2.304 198 I HA 0.251 4.421 4.170 0.000 0.000 0.291 198 I C 0.423 176.533 176.117 -0.013 0.000 1.018 198 I CA -0.529 60.764 61.300 -0.011 0.000 1.260 198 I CB 1.165 39.259 38.000 0.156 0.000 1.390 198 I HN 0.168 nan 8.210 nan 0.000 0.475 199 V N 7.540 127.430 119.914 -0.040 0.000 2.612 199 V HA 0.542 4.662 4.120 0.000 0.000 0.301 199 V C -0.082 176.011 176.094 -0.002 0.000 1.046 199 V CA -0.609 61.676 62.300 -0.026 0.000 0.946 199 V CB 2.459 34.254 31.823 -0.046 0.000 1.003 199 V HN 0.455 nan 8.190 nan 0.000 0.459 200 V N 4.842 124.762 119.914 0.010 0.000 3.012 200 V HA 0.613 4.733 4.120 0.000 0.000 0.307 200 V C -2.235 173.869 176.094 0.017 0.000 1.166 200 V CA -1.150 61.165 62.300 0.025 0.000 0.974 200 V CB 3.034 34.888 31.823 0.050 0.000 1.040 200 V HN 0.946 nan 8.190 nan 0.000 0.428 201 P HA 0.529 nan 4.420 nan 0.000 0.279 201 P C -0.688 176.622 177.300 0.017 0.000 1.276 201 P CA -0.362 62.746 63.100 0.013 0.000 0.801 201 P CB 1.217 32.925 31.700 0.013 0.000 1.127 202 A N -0.697 122.130 122.820 0.013 0.000 2.425 202 A HA 0.466 4.786 4.320 0.000 0.000 0.242 202 A C 1.264 178.858 177.584 0.016 0.000 1.077 202 A CA 0.507 52.552 52.037 0.013 0.000 0.781 202 A CB -1.141 17.864 19.000 0.010 0.000 1.020 202 A HN 0.993 nan 8.150 nan 0.000 0.494 203 G N 0.167 108.977 108.800 0.017 0.000 2.157 203 G HA2 -0.077 3.883 3.960 0.000 0.000 0.248 203 G HA3 -0.077 3.883 3.960 0.000 0.000 0.248 203 G C 0.422 175.335 174.900 0.022 0.000 0.979 203 G CA 1.184 46.295 45.100 0.018 0.000 0.650 203 G HN 2.358 nan 8.290 nan 0.000 0.529 204 T N -1.699 112.871 114.554 0.027 0.000 2.907 204 T HA 0.713 5.063 4.350 0.000 0.000 0.292 204 T C -2.710 172.011 174.700 0.035 0.000 1.043 204 T CA -1.542 60.578 62.100 0.033 0.000 1.003 204 T CB 2.760 71.654 68.868 0.042 0.000 1.084 204 T HN 0.019 nan 8.240 nan 0.000 0.483 205 P HA 0.170 nan 4.420 nan 0.000 0.265 205 P C 0.882 178.209 177.300 0.046 0.000 1.193 205 P CA -0.224 62.896 63.100 0.034 0.000 0.765 205 P CB 0.496 32.212 31.700 0.027 0.000 0.823 206 T N -2.192 112.389 114.554 0.044 0.000 3.144 206 T HA 0.207 4.557 4.350 0.000 0.000 0.249 206 T C 0.369 175.109 174.700 0.065 0.000 1.089 206 T CA -0.169 61.965 62.100 0.056 0.000 0.989 206 T CB -0.452 68.446 68.868 0.050 0.000 0.992 206 T HN 0.446 nan 8.240 nan 0.000 0.540 207 S N 0.123 115.855 115.700 0.053 0.000 2.536 207 S HA 0.743 5.213 4.470 0.000 0.000 0.271 207 S C -0.420 174.192 174.600 0.021 0.000 1.134 207 S CA -0.891 57.338 58.200 0.049 0.000 0.897 207 S CB 1.164 64.381 63.200 0.029 0.000 1.094 207 S HN 0.658 nan 8.310 nan 0.000 0.473 208 C N 0.314 119.616 119.300 0.004 0.000 3.335 208 C HA 0.970 5.430 4.460 0.000 0.000 0.356 208 C C -0.296 174.628 174.990 -0.110 0.000 1.570 208 C CA -0.878 58.086 59.018 -0.090 0.000 1.271 208 C CB 0.938 28.549 27.740 -0.215 0.000 1.873 208 C HN 0.929 nan 8.230 nan 0.000 0.439 209 S N -0.201 115.389 115.700 -0.183 0.000 2.536 209 S HA 0.790 5.260 4.470 0.000 0.000 0.298 209 S C -0.981 173.510 174.600 -0.182 0.000 1.083 209 S CA -0.389 57.733 58.200 -0.128 0.000 0.995 209 S CB 1.107 64.264 63.200 -0.071 0.000 1.058 209 S HN 0.620 nan 8.310 nan 0.000 0.488 210 I N 2.302 122.828 120.570 -0.072 0.000 2.433 210 I HA 0.403 4.573 4.170 0.000 0.000 0.292 210 I C -0.466 175.682 176.117 0.052 0.000 1.001 210 I CA -0.420 60.895 61.300 0.024 0.000 1.119 210 I CB 1.586 39.640 38.000 0.090 0.000 1.289 210 I HN 0.381 nan 8.210 nan 0.000 0.438 211 M N 4.940 124.571 119.600 0.052 0.000 2.598 211 M HA 0.451 4.931 4.480 0.000 0.000 0.317 211 M C -0.977 175.302 176.300 -0.035 0.000 1.201 211 M CA -0.557 54.763 55.300 0.034 0.000 0.971 211 M CB 2.302 34.943 32.600 0.068 0.000 1.657 211 M HN 0.606 nan 8.290 nan 0.000 0.470 212 C N 3.071 122.357 119.300 -0.023 0.000 2.431 212 C HA 0.674 5.134 4.460 0.000 0.000 0.321 212 C C -1.217 173.823 174.990 0.083 0.000 1.202 212 C CA -0.647 58.241 59.018 -0.217 0.000 1.398 212 C CB 0.025 27.616 27.740 -0.247 0.000 2.047 212 C HN 0.811 nan 8.230 nan 0.000 0.465 213 F N 4.601 124.352 119.950 -0.331 0.000 2.492 213 F HA 0.700 5.227 4.527 0.000 0.000 0.327 213 F C 0.216 175.892 175.800 -0.208 0.000 1.079 213 F CA -1.074 56.791 58.000 -0.225 0.000 0.967 213 F CB 1.951 40.839 39.000 -0.187 0.000 1.169 213 F HN 0.404 nan 8.300 nan 0.000 0.472 214 V N 2.337 122.281 119.914 0.049 0.000 2.823 214 V HA 0.794 4.914 4.120 0.000 0.000 0.312 214 V C -0.910 175.149 176.094 -0.058 0.000 1.072 214 V CA -0.195 62.109 62.300 0.006 0.000 0.937 214 V CB 2.229 34.103 31.823 0.085 0.000 1.013 214 V HN 0.892 nan 8.190 nan 0.000 0.430 215 S N 4.401 120.041 115.700 -0.099 0.000 2.567 215 S HA 0.843 5.313 4.470 0.000 0.000 0.270 215 S C -0.641 173.834 174.600 -0.208 0.000 1.152 215 S CA -0.223 57.885 58.200 -0.153 0.000 0.835 215 S CB 1.251 64.389 63.200 -0.103 0.000 1.115 215 S HN 1.909 nan 8.310 nan 0.000 0.459 216 A N 0.781 123.408 122.820 -0.322 0.000 2.340 216 A HA 0.663 4.983 4.320 0.000 0.000 0.268 216 A C 0.518 178.024 177.584 -0.130 0.000 1.100 216 A CA -0.535 51.261 52.037 -0.403 0.000 0.803 216 A CB -0.310 18.165 19.000 -0.874 0.000 1.043 216 A HN 1.043 nan 8.150 nan 0.000 0.488 217 C N 0.683 119.995 119.300 0.020 0.000 2.480 217 C HA 0.227 4.687 4.460 0.000 0.000 0.344 217 C C 1.923 176.957 174.990 0.073 0.000 1.380 217 C CA 0.080 59.130 59.018 0.053 0.000 2.386 217 C CB 0.280 28.072 27.740 0.087 0.000 2.210 217 C HN 1.011 nan 8.230 nan 0.000 0.640 218 N N 0.717 119.446 118.700 0.048 0.000 2.449 218 N HA -0.050 4.690 4.740 0.000 0.000 0.191 218 N C 0.107 175.639 175.510 0.037 0.000 1.161 218 N CA 0.550 53.623 53.050 0.038 0.000 0.863 218 N CB -0.532 37.965 38.487 0.017 0.000 0.980 218 N HN 0.763 nan 8.380 nan 0.000 0.458 219 D N -1.778 118.650 120.400 0.046 0.000 2.431 219 D HA 0.075 4.715 4.640 0.000 0.000 0.213 219 D C -0.579 175.675 176.300 -0.077 0.000 1.130 219 D CA -0.708 53.273 54.000 -0.030 0.000 0.834 219 D CB -0.672 40.092 40.800 -0.059 0.000 0.985 219 D HN 0.108 nan 8.370 nan 0.000 0.504 220 F N 2.386 122.270 119.950 -0.111 0.000 2.410 220 F HA 0.442 4.969 4.527 0.000 0.000 0.348 220 F C 0.472 176.216 175.800 -0.093 0.000 1.106 220 F CA -0.198 57.738 58.000 -0.106 0.000 1.163 220 F CB 1.083 40.053 39.000 -0.050 0.000 1.129 220 F HN -0.005 nan 8.300 nan 0.000 0.516 221 S N 4.157 119.808 115.700 -0.082 0.000 2.625 221 S HA 0.866 5.336 4.470 0.000 0.000 0.271 221 S C -1.131 173.490 174.600 0.035 0.000 1.161 221 S CA -0.597 57.624 58.200 0.036 0.000 0.820 221 S CB 1.485 64.683 63.200 -0.005 0.000 1.137 221 S HN 0.933 nan 8.310 nan 0.000 0.470 222 V N -1.493 118.416 119.914 -0.008 0.000 3.007 222 V HA 0.898 5.018 4.120 0.000 0.000 0.311 222 V C -0.937 175.116 176.094 -0.068 0.000 1.120 222 V CA -1.110 61.159 62.300 -0.051 0.000 0.980 222 V CB 1.582 33.180 31.823 -0.374 0.000 1.033 222 V HN 1.196 nan 8.190 nan 0.000 0.429 223 R N 1.809 122.363 120.500 0.090 0.000 2.817 223 R HA 0.782 5.122 4.340 0.000 0.000 0.268 223 R C -1.410 174.975 176.300 0.142 0.000 1.027 223 R CA -1.243 54.920 56.100 0.105 0.000 0.928 223 R CB 1.382 31.625 30.300 -0.096 0.000 1.228 223 R HN 1.049 nan 8.270 nan 0.000 0.469 224 L N 1.802 123.038 121.223 0.022 0.000 3.295 224 L HA -0.147 4.193 4.340 0.000 0.000 0.686 224 L C -1.174 175.645 176.870 -0.084 0.000 1.088 224 L CA 0.269 55.041 54.840 -0.114 0.000 1.255 224 L CB -0.761 41.057 42.059 -0.402 0.000 1.713 224 L HN 0.511 nan 8.230 nan 0.000 0.868 225 L N 4.501 125.641 121.223 -0.138 0.000 2.514 225 L HA 0.270 4.610 4.340 0.000 0.000 0.280 225 L C 0.936 177.680 176.870 -0.210 0.000 1.223 225 L CA 0.953 55.597 54.840 -0.327 0.000 0.864 225 L CB 0.313 42.212 42.059 -0.268 0.000 1.118 225 L HN 0.847 nan 8.230 nan 0.000 0.494 226 K N 0.790 121.068 120.400 -0.203 0.000 2.578 226 K HA 0.443 4.763 4.320 0.000 0.000 0.287 226 K C -1.302 175.242 176.600 -0.095 0.000 1.010 226 K CA -0.989 55.221 56.287 -0.128 0.000 0.889 226 K CB 1.530 33.960 32.500 -0.118 0.000 1.514 226 K HN 0.265 nan 8.250 nan 0.000 0.424 227 D N 1.531 121.875 120.400 -0.093 0.000 2.344 227 D HA 0.151 4.791 4.640 0.000 0.000 0.244 227 D C -0.349 175.781 176.300 -0.283 0.000 1.134 227 D CA 0.227 54.165 54.000 -0.104 0.000 0.930 227 D CB 1.474 42.232 40.800 -0.069 0.000 1.175 227 D HN 0.509 nan 8.370 nan 0.000 0.437 228 T N 1.106 115.373 114.554 -0.478 0.000 2.910 228 T HA 0.240 4.590 4.350 0.000 0.000 0.293 228 T C -1.636 172.819 174.700 -0.410 0.000 1.015 228 T CA -1.305 60.399 62.100 -0.659 0.000 1.094 228 T CB 1.345 69.722 68.868 -0.819 0.000 0.968 228 T HN 0.163 nan 8.240 nan 0.000 0.521 229 P HA 0.088 nan 4.420 nan 0.000 0.222 229 P C 0.951 178.247 177.300 -0.008 0.000 1.153 229 P CA 0.463 63.419 63.100 -0.240 0.000 0.798 229 P CB -0.030 31.497 31.700 -0.289 0.000 0.796 230 F N -1.030 118.877 119.950 -0.070 0.000 2.546 230 F HA 0.037 4.564 4.527 0.000 0.000 0.298 230 F C 1.247 177.045 175.800 -0.003 0.000 1.120 230 F CA -0.039 57.959 58.000 -0.003 0.000 1.456 230 F CB -0.667 38.360 39.000 0.046 0.000 1.088 230 F HN -0.034 nan 8.300 nan 0.000 0.572 231 I N 0.926 121.577 120.570 0.135 0.000 2.608 231 I HA 0.338 4.508 4.170 0.000 0.000 0.295 231 I C -0.508 175.641 176.117 0.053 0.000 1.049 231 I CA -1.030 60.325 61.300 0.092 0.000 1.063 231 I CB 1.594 39.646 38.000 0.086 0.000 1.248 231 I HN 0.197 nan 8.210 nan 0.000 0.424 232 Q N 6.269 126.096 119.800 0.044 0.000 2.782 232 Q HA 0.567 4.907 4.340 0.000 0.000 0.308 232 Q C -2.155 173.859 176.000 0.023 0.000 0.883 232 Q CA -0.895 54.926 55.803 0.029 0.000 0.755 232 Q CB 2.852 31.606 28.738 0.026 0.000 1.454 232 Q HN 0.613 nan 8.270 nan 0.000 0.452 233 Q N -1.182 118.628 119.800 0.017 0.000 2.435 233 Q HA 0.768 5.108 4.340 0.000 0.000 0.282 233 Q C -1.100 174.907 176.000 0.010 0.000 1.020 233 Q CA -0.417 55.394 55.803 0.014 0.000 0.820 233 Q CB 1.709 30.456 28.738 0.014 0.000 1.436 233 Q HN 0.703 nan 8.270 nan 0.000 0.395 234 A N 0.540 123.365 122.820 0.009 0.000 2.115 234 A HA 0.715 5.035 4.320 0.000 0.000 0.211 234 A C 0.536 178.124 177.584 0.006 0.000 1.169 234 A CA 0.940 52.981 52.037 0.007 0.000 0.787 234 A CB 0.265 19.268 19.000 0.006 0.000 0.858 234 A HN 1.013 nan 8.150 nan 0.000 0.474 235 A N -1.895 120.929 122.820 0.007 0.000 2.564 235 A HA 0.594 4.914 4.320 0.000 0.000 0.291 235 A C -0.529 177.060 177.584 0.007 0.000 1.102 235 A CA -0.556 51.485 52.037 0.006 0.000 0.660 235 A CB -0.197 18.806 19.000 0.005 0.000 1.283 235 A HN 0.347 nan 8.150 nan 0.000 0.430 236 L N 0.030 121.258 121.223 0.007 0.000 2.347 236 L HA 0.292 4.632 4.340 0.000 0.000 0.172 236 L C 1.663 178.537 176.870 0.007 0.000 1.009 236 L CA 1.010 55.855 54.840 0.008 0.000 0.974 236 L CB -0.158 41.905 42.059 0.007 0.000 1.427 236 L HN 1.077 nan 8.230 nan 0.000 0.507 237 L N 0.423 121.650 121.223 0.006 0.000 3.991 237 L HA -0.348 3.992 4.340 0.000 0.000 0.437 237 L C 0.660 177.533 176.870 0.006 0.000 1.138 237 L CA 0.090 54.933 54.840 0.005 0.000 0.964 237 L CB -0.685 41.376 42.059 0.004 0.000 1.867 237 L HN 0.744 nan 8.230 nan 0.000 1.028 238 Q N 0.000 119.805 119.800 0.008 0.000 2.315 238 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 238 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 238 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481