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 2w8f_1_G DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYYEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRER 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.978 176.000 -0.037 0.000 1.003 1 Q CA 0.000 55.786 55.803 -0.028 0.000 1.022 1 Q CB 0.000 28.725 28.738 -0.021 0.000 1.108 2 A N 2.551 125.356 122.820 -0.026 0.000 1.869 2 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 2 A C 1.926 179.492 177.584 -0.031 0.000 1.203 2 A CA 2.261 54.282 52.037 -0.026 0.000 0.638 2 A CB -0.869 18.120 19.000 -0.018 0.000 0.831 2 A HN 0.502 nan 8.150 nan 0.000 0.450 3 N N -0.566 118.121 118.700 -0.022 0.000 2.142 3 N HA -0.106 4.633 4.740 -0.000 0.000 0.186 3 N C 1.666 177.140 175.510 -0.060 0.000 1.023 3 N CA 1.465 54.514 53.050 -0.001 0.000 0.852 3 N CB -0.535 37.971 38.487 0.032 0.000 0.998 3 N HN 0.404 nan 8.380 nan 0.000 0.424 4 L N 1.509 122.660 121.223 -0.120 0.000 2.012 4 L HA -0.035 4.304 4.340 -0.000 0.000 0.210 4 L C 2.237 178.924 176.870 -0.305 0.000 1.073 4 L CA 1.415 56.099 54.840 -0.260 0.000 0.748 4 L CB -0.645 41.294 42.059 -0.199 0.000 0.891 4 L HN 0.097 nan 8.230 nan 0.000 0.431 5 M N -1.156 118.335 119.600 -0.182 0.000 2.106 5 M HA -0.279 4.201 4.480 -0.000 0.000 0.259 5 M C 2.503 178.705 176.300 -0.164 0.000 1.068 5 M CA 1.939 57.146 55.300 -0.155 0.000 1.100 5 M CB -0.410 32.138 32.600 -0.086 0.000 1.351 5 M HN 0.236 nan 8.290 nan 0.000 0.404 6 R N 0.318 120.748 120.500 -0.117 0.000 2.073 6 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 6 R C 2.156 178.369 176.300 -0.145 0.000 1.134 6 R CA 1.380 57.442 56.100 -0.064 0.000 0.952 6 R CB -0.367 29.952 30.300 0.032 0.000 0.850 6 R HN 0.250 nan 8.270 nan 0.000 0.433 7 L N 1.543 122.565 121.223 -0.335 0.000 2.012 7 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 7 L C 1.773 178.144 176.870 -0.833 0.000 1.073 7 L CA 1.930 56.252 54.840 -0.862 0.000 0.748 7 L CB -0.353 40.933 42.059 -1.289 0.000 0.891 7 L HN 0.038 nan 8.230 nan 0.000 0.431 8 K N -1.093 118.843 120.400 -0.773 0.000 2.057 8 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 8 K C 2.346 178.690 176.600 -0.427 0.000 1.049 8 K CA 1.443 57.292 56.287 -0.731 0.000 0.931 8 K CB -0.384 31.845 32.500 -0.451 0.000 0.714 8 K HN 0.395 nan 8.250 nan 0.000 0.440 9 S N 1.318 116.868 115.700 -0.250 0.000 2.353 9 S HA -0.196 4.274 4.470 -0.000 0.000 0.222 9 S C 1.427 175.954 174.600 -0.122 0.000 1.035 9 S CA 1.864 59.994 58.200 -0.116 0.000 1.025 9 S CB -0.343 62.812 63.200 -0.073 0.000 0.902 9 S HN 0.203 nan 8.310 nan 0.000 0.440 10 D N 1.072 121.375 120.400 -0.161 0.000 2.149 10 D HA -0.069 4.571 4.640 -0.000 0.000 0.198 10 D C 1.887 178.099 176.300 -0.147 0.000 0.990 10 D CA 1.003 54.940 54.000 -0.106 0.000 0.839 10 D CB -0.367 40.410 40.800 -0.040 0.000 0.948 10 D HN 0.401 nan 8.370 nan 0.000 0.460 11 L N -1.050 119.964 121.223 -0.348 0.000 2.179 11 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 11 L C 1.596 178.390 176.870 -0.128 0.000 1.096 11 L CA 0.621 55.235 54.840 -0.376 0.000 0.779 11 L CB -0.022 41.553 42.059 -0.806 0.000 0.922 11 L HN -0.029 nan 8.230 nan 0.000 0.443 12 F N -1.313 118.634 119.950 -0.005 0.000 2.712 12 F HA 0.150 4.677 4.527 -0.000 0.000 0.297 12 F C 1.892 177.704 175.800 0.020 0.000 1.114 12 F CA -0.091 57.922 58.000 0.023 0.000 1.305 12 F CB -0.344 38.664 39.000 0.013 0.000 1.086 12 F HN 0.002 nan 8.300 nan 0.000 0.599 13 N N -0.164 118.638 118.700 0.171 0.000 2.510 13 N HA 0.077 4.817 4.740 -0.000 0.000 0.186 13 N C 1.730 177.284 175.510 0.074 0.000 1.051 13 N CA 0.448 53.561 53.050 0.105 0.000 0.877 13 N CB -0.032 38.495 38.487 0.066 0.000 1.183 13 N HN 0.108 nan 8.380 nan 0.000 0.443 14 R N 0.327 120.862 120.500 0.057 0.000 2.193 14 R HA 0.230 4.570 4.340 -0.000 0.000 0.213 14 R C 0.047 176.384 176.300 0.062 0.000 1.055 14 R CA 0.463 56.592 56.100 0.047 0.000 0.995 14 R CB 0.106 30.425 30.300 0.031 0.000 0.893 14 R HN 0.004 nan 8.270 nan 0.000 0.459 15 S N 1.342 117.093 115.700 0.085 0.000 2.549 15 S HA 0.398 4.868 4.470 -0.000 0.000 0.297 15 S C -2.278 172.393 174.600 0.118 0.000 1.115 15 S CA -1.347 56.914 58.200 0.101 0.000 1.059 15 S CB 1.934 65.206 63.200 0.121 0.000 1.046 15 S HN -0.064 nan 8.310 nan 0.000 0.506 16 P HA 0.136 nan 4.420 nan 0.000 0.271 16 P C -0.163 177.221 177.300 0.140 0.000 1.233 16 P CA -0.448 62.713 63.100 0.101 0.000 0.789 16 P CB 0.398 32.144 31.700 0.076 0.000 0.951 17 M N 1.384 121.065 119.600 0.135 0.000 2.232 17 M HA 0.101 4.581 4.480 -0.000 0.000 0.321 17 M C -0.217 176.201 176.300 0.198 0.000 1.101 17 M CA -0.396 55.014 55.300 0.184 0.000 1.181 17 M CB 0.166 32.864 32.600 0.163 0.000 1.432 17 M HN 0.306 nan 8.290 nan 0.000 0.457 18 Y N 5.782 126.152 120.300 0.117 0.000 2.632 18 Y HA 0.179 4.729 4.550 -0.000 0.000 0.329 18 Y C -1.797 174.094 175.900 -0.014 0.000 1.174 18 Y CA -1.515 56.598 58.100 0.022 0.000 1.469 18 Y CB 0.344 38.800 38.460 -0.006 0.000 1.242 18 Y HN 0.435 nan 8.280 nan 0.000 0.540 19 P HA 0.232 nan 4.420 nan 0.000 0.257 19 P C -0.027 176.935 177.300 -0.563 0.000 1.325 19 P CA 0.913 63.780 63.100 -0.388 0.000 0.850 19 P CB -0.070 31.486 31.700 -0.239 0.000 1.324 20 G N 1.507 109.469 108.800 -1.397 0.000 2.690 20 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.686 20 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.686 20 G C -3.149 171.228 174.900 -0.871 0.000 1.277 20 G CA -0.873 43.551 45.100 -1.127 0.000 0.799 20 G HN 0.070 nan 8.290 nan 0.000 0.613 21 P HA 0.467 nan 4.420 nan 0.000 0.274 21 P C 0.411 177.645 177.300 -0.110 0.000 1.237 21 P CA 0.408 63.334 63.100 -0.289 0.000 0.793 21 P CB 1.173 32.692 31.700 -0.301 0.000 0.977 22 T N -2.915 111.610 114.554 -0.048 0.000 2.888 22 T HA 0.364 4.713 4.350 -0.000 0.000 0.288 22 T C 1.235 175.947 174.700 0.020 0.000 1.063 22 T CA -0.816 61.292 62.100 0.014 0.000 1.010 22 T CB 1.501 70.364 68.868 -0.008 0.000 1.214 22 T HN 0.426 nan 8.240 nan 0.000 0.533 23 K N 0.059 120.476 120.400 0.028 0.000 2.097 23 K HA -0.092 4.227 4.320 -0.000 0.000 0.206 23 K C 0.829 177.395 176.600 -0.056 0.000 1.049 23 K CA 1.412 57.697 56.287 -0.003 0.000 0.933 23 K CB -0.355 32.120 32.500 -0.042 0.000 0.717 23 K HN 0.409 nan 8.250 nan 0.000 0.442 24 D N 0.893 121.265 120.400 -0.047 0.000 2.378 24 D HA -0.036 4.604 4.640 -0.000 0.000 0.227 24 D C -0.238 176.044 176.300 -0.031 0.000 1.012 24 D CA 0.859 54.830 54.000 -0.049 0.000 0.905 24 D CB 0.172 40.949 40.800 -0.039 0.000 0.895 24 D HN 0.216 nan 8.370 nan 0.000 0.532 25 D N -0.254 120.133 120.400 -0.021 0.000 3.285 25 D HA 0.122 4.762 4.640 -0.000 0.000 0.273 25 D C -2.608 173.686 176.300 -0.011 0.000 1.295 25 D CA -1.183 52.810 54.000 -0.012 0.000 0.762 25 D CB 1.432 42.227 40.800 -0.007 0.000 1.379 25 D HN -0.021 nan 8.370 nan 0.000 0.612 26 P HA 0.421 nan 4.420 nan 0.000 0.279 26 P C -0.557 176.734 177.300 -0.016 0.000 1.282 26 P CA -0.697 62.399 63.100 -0.005 0.000 0.788 26 P CB 1.667 33.384 31.700 0.028 0.000 1.139 27 L N -0.942 120.266 121.223 -0.026 0.000 2.422 27 L HA 0.423 4.763 4.340 -0.000 0.000 0.264 27 L C -0.682 176.202 176.870 0.023 0.000 0.984 27 L CA -0.280 54.550 54.840 -0.016 0.000 0.819 27 L CB 2.235 44.247 42.059 -0.078 0.000 1.330 27 L HN 0.251 nan 8.230 nan 0.000 0.410 28 T N 2.979 117.567 114.554 0.056 0.000 2.767 28 T HA 0.495 4.844 4.350 -0.000 0.000 0.288 28 T C -0.530 174.251 174.700 0.135 0.000 0.963 28 T CA -0.295 61.851 62.100 0.076 0.000 1.019 28 T CB 1.402 70.307 68.868 0.061 0.000 0.923 28 T HN 0.225 nan 8.240 nan 0.000 0.468 29 V N 4.035 124.026 119.914 0.128 0.000 2.417 29 V HA 0.419 4.539 4.120 -0.000 0.000 0.291 29 V C 0.348 176.515 176.094 0.122 0.000 1.024 29 V CA -0.736 61.672 62.300 0.180 0.000 0.861 29 V CB 1.902 33.808 31.823 0.139 0.000 0.985 29 V HN 0.940 nan 8.190 nan 0.000 0.436 30 T N 6.356 120.986 114.554 0.127 0.000 2.795 30 T HA 0.657 5.007 4.350 -0.000 0.000 0.282 30 T C -0.644 174.061 174.700 0.009 0.000 0.980 30 T CA -0.260 61.872 62.100 0.053 0.000 1.012 30 T CB 1.244 70.133 68.868 0.034 0.000 0.936 30 T HN 0.278 nan 8.240 nan 0.000 0.457 31 L N 2.616 123.804 121.223 -0.058 0.000 2.362 31 L HA 0.843 5.183 4.340 -0.000 0.000 0.271 31 L C 0.113 176.828 176.870 -0.258 0.000 1.002 31 L CA 0.004 54.725 54.840 -0.198 0.000 0.818 31 L CB 1.907 43.847 42.059 -0.198 0.000 1.298 31 L HN 0.846 nan 8.230 nan 0.000 0.420 32 G N 2.266 110.804 108.800 -0.437 0.000 2.733 32 G HA2 0.596 4.556 3.960 -0.000 0.000 0.297 32 G HA3 0.596 4.556 3.960 -0.000 0.000 0.297 32 G C -1.942 172.618 174.900 -0.567 0.000 1.422 32 G CA -0.352 44.544 45.100 -0.340 0.000 0.942 32 G HN 0.203 nan 8.290 nan 0.000 0.510 33 F N 0.523 120.395 119.950 -0.130 0.000 2.495 33 F HA 0.556 5.082 4.527 -0.000 0.000 0.327 33 F C 0.585 176.344 175.800 -0.069 0.000 1.103 33 F CA -0.600 57.310 58.000 -0.150 0.000 0.949 33 F CB 2.946 41.766 39.000 -0.301 0.000 1.142 33 F HN 0.221 nan 8.300 nan 0.000 0.457 34 T N 4.886 119.529 114.554 0.147 0.000 2.801 34 T HA 0.357 4.706 4.350 -0.000 0.000 0.306 34 T C -0.749 173.941 174.700 -0.018 0.000 1.020 34 T CA -0.376 61.749 62.100 0.042 0.000 0.948 34 T CB 0.482 69.363 68.868 0.023 0.000 0.962 34 T HN 0.340 nan 8.240 nan 0.000 0.465 35 L N 4.120 125.370 121.223 0.044 0.000 2.281 35 L HA 0.379 4.718 4.340 -0.000 0.000 0.285 35 L C 1.162 178.107 176.870 0.124 0.000 1.074 35 L CA 0.314 55.215 54.840 0.103 0.000 0.817 35 L CB 1.105 43.227 42.059 0.105 0.000 1.168 35 L HN 0.661 nan 8.230 nan 0.000 0.434 36 Q N 2.066 121.866 119.800 -0.000 0.000 2.287 36 Q HA 0.144 4.483 4.340 -0.000 0.000 0.201 36 Q C -0.603 175.240 176.000 -0.262 0.000 0.946 36 Q CA 0.526 56.244 55.803 -0.142 0.000 0.868 36 Q CB 0.605 29.168 28.738 -0.291 0.000 0.967 36 Q HN 0.796 nan 8.270 nan 0.000 0.516 37 D N -1.007 119.313 120.400 -0.134 0.000 2.836 37 D HA 0.246 4.886 4.640 -0.000 0.000 0.215 37 D C -1.565 174.773 176.300 0.063 0.000 1.255 37 D CA -0.422 53.445 54.000 -0.222 0.000 0.822 37 D CB 1.345 42.042 40.800 -0.172 0.000 1.656 37 D HN 0.130 nan 8.370 nan 0.000 0.511 38 I N 4.073 124.747 120.570 0.174 0.000 2.301 38 I HA 0.149 4.319 4.170 -0.000 0.000 0.292 38 I C 1.305 177.519 176.117 0.162 0.000 1.046 38 I CA -0.510 60.841 61.300 0.084 0.000 1.282 38 I CB 1.472 39.390 38.000 -0.136 0.000 1.409 38 I HN 0.301 nan 8.210 nan 0.000 0.484 39 V N 5.468 125.441 119.914 0.098 0.000 2.446 39 V HA 0.003 4.123 4.120 -0.000 0.000 0.244 39 V C 0.727 176.929 176.094 0.181 0.000 1.039 39 V CA 1.218 63.589 62.300 0.119 0.000 1.045 39 V CB -0.376 31.479 31.823 0.053 0.000 0.681 39 V HN 0.780 nan 8.190 nan 0.000 0.459 40 K N 0.461 120.934 120.400 0.121 0.000 2.568 40 K HA 0.515 4.835 4.320 -0.000 0.000 0.273 40 K C -1.639 174.971 176.600 0.016 0.000 0.951 40 K CA -0.437 55.931 56.287 0.134 0.000 0.854 40 K CB 2.840 35.394 32.500 0.091 0.000 1.424 40 K HN 0.000 nan 8.250 nan 0.000 0.427 41 V N -0.860 119.083 119.914 0.048 0.000 2.919 41 V HA 0.681 4.801 4.120 -0.000 0.000 0.316 41 V C -1.236 174.868 176.094 0.017 0.000 1.077 41 V CA -0.503 61.787 62.300 -0.016 0.000 0.977 41 V CB 1.846 33.654 31.823 -0.025 0.000 1.039 41 V HN 0.857 nan 8.190 nan 0.000 0.441 42 D N 1.370 121.760 120.400 -0.017 0.000 2.402 42 D HA 0.361 5.001 4.640 -0.000 0.000 0.252 42 D C 0.886 177.176 176.300 -0.018 0.000 1.294 42 D CA 0.372 54.367 54.000 -0.007 0.000 0.948 42 D CB 2.077 42.868 40.800 -0.015 0.000 1.202 42 D HN 0.835 nan 8.370 nan 0.000 0.561 43 S N 0.911 116.609 115.700 -0.003 0.000 2.453 43 S HA -0.138 4.332 4.470 -0.000 0.000 0.231 43 S C 1.607 176.200 174.600 -0.012 0.000 1.005 43 S CA 0.868 59.062 58.200 -0.010 0.000 0.949 43 S CB -0.095 63.107 63.200 0.002 0.000 0.774 43 S HN 0.313 nan 8.310 nan 0.000 0.510 44 S N 1.042 116.737 115.700 -0.007 0.000 2.671 44 S HA 0.140 4.610 4.470 -0.000 0.000 0.220 44 S C 1.163 175.756 174.600 -0.013 0.000 0.951 44 S CA 0.468 58.664 58.200 -0.008 0.000 0.932 44 S CB -0.429 62.769 63.200 -0.002 0.000 0.777 44 S HN 0.774 nan 8.310 nan 0.000 0.508 45 T N -3.354 111.188 114.554 -0.021 0.000 3.191 45 T HA 0.249 4.599 4.350 -0.000 0.000 0.285 45 T C 0.039 174.715 174.700 -0.040 0.000 0.887 45 T CA -0.096 61.989 62.100 -0.025 0.000 0.881 45 T CB -0.549 68.305 68.868 -0.023 0.000 1.217 45 T HN 0.212 nan 8.240 nan 0.000 0.591 46 N N 2.221 120.891 118.700 -0.050 0.000 2.727 46 N HA -0.117 4.623 4.740 -0.000 0.000 0.251 46 N C -0.827 174.611 175.510 -0.119 0.000 1.040 46 N CA 1.081 54.086 53.050 -0.075 0.000 0.712 46 N CB -1.135 37.316 38.487 -0.061 0.000 0.912 46 N HN 0.805 nan 8.380 nan 0.000 0.545 47 E N -1.095 119.027 120.200 -0.130 0.000 2.299 47 E HA 0.772 5.122 4.350 -0.000 0.000 0.265 47 E C -0.484 175.969 176.600 -0.244 0.000 0.911 47 E CA -1.026 55.252 56.400 -0.203 0.000 0.789 47 E CB 2.194 31.822 29.700 -0.120 0.000 1.246 47 E HN -0.029 nan 8.360 nan 0.000 0.427 48 V N 1.295 120.966 119.914 -0.405 0.000 2.841 48 V HA 0.302 4.422 4.120 -0.000 0.000 0.310 48 V C -1.354 174.664 176.094 -0.127 0.000 1.090 48 V CA -1.026 61.084 62.300 -0.316 0.000 0.930 48 V CB 2.233 33.805 31.823 -0.418 0.000 1.014 48 V HN 0.619 nan 8.190 nan 0.000 0.425 49 D N 3.758 124.154 120.400 -0.008 0.000 2.303 49 D HA 0.664 5.304 4.640 -0.000 0.000 0.236 49 D C -0.592 175.784 176.300 0.127 0.000 1.068 49 D CA -0.063 53.994 54.000 0.094 0.000 0.830 49 D CB 1.753 42.584 40.800 0.050 0.000 1.109 49 D HN 0.321 nan 8.370 nan 0.000 0.496 50 L N 1.179 122.531 121.223 0.215 0.000 2.334 50 L HA 0.628 4.968 4.340 -0.000 0.000 0.273 50 L C -0.382 176.549 176.870 0.102 0.000 1.013 50 L CA -1.268 53.690 54.840 0.196 0.000 0.816 50 L CB 1.881 44.131 42.059 0.319 0.000 1.278 50 L HN -0.020 nan 8.230 nan 0.000 0.431 51 V N 2.540 122.481 119.914 0.046 0.000 2.417 51 V HA 0.516 4.636 4.120 -0.000 0.000 0.291 51 V C -0.902 175.172 176.094 -0.034 0.000 1.024 51 V CA -0.520 61.728 62.300 -0.086 0.000 0.861 51 V CB 1.203 32.973 31.823 -0.089 0.000 0.985 51 V HN 0.677 nan 8.190 nan 0.000 0.436 52 Y N 3.264 123.549 120.300 -0.026 0.000 2.625 52 Y HA 0.798 5.348 4.550 -0.000 0.000 0.338 52 Y C -1.776 174.146 175.900 0.037 0.000 1.123 52 Y CA -1.938 56.114 58.100 -0.080 0.000 1.046 52 Y CB 1.133 39.606 38.460 0.023 0.000 1.299 52 Y HN 0.423 nan 8.280 nan 0.000 0.464 53 Y N 0.733 121.175 120.300 0.236 0.000 2.342 53 Y HA 0.475 5.025 4.550 -0.000 0.000 0.334 53 Y C -0.026 175.970 175.900 0.160 0.000 1.067 53 Y CA -1.924 56.240 58.100 0.107 0.000 1.128 53 Y CB 1.611 40.079 38.460 0.014 0.000 1.200 53 Y HN 0.733 nan 8.280 nan 0.000 0.464 54 E N 3.100 123.412 120.200 0.188 0.000 2.102 54 E HA 0.171 4.521 4.350 -0.000 0.000 0.263 54 E C -1.027 175.425 176.600 -0.247 0.000 0.894 54 E CA -0.641 55.651 56.400 -0.180 0.000 0.746 54 E CB 0.812 30.449 29.700 -0.106 0.000 1.129 54 E HN 0.748 nan 8.360 nan 0.000 0.416 55 Q N 3.711 123.350 119.800 -0.269 0.000 2.296 55 Q HA 0.100 4.440 4.340 -0.000 0.000 0.262 55 Q C -0.930 174.981 176.000 -0.148 0.000 0.981 55 Q CA 0.124 55.823 55.803 -0.173 0.000 0.905 55 Q CB 0.834 29.500 28.738 -0.120 0.000 1.186 55 Q HN 0.538 nan 8.270 nan 0.000 0.399 56 Q N 3.663 123.459 119.800 -0.007 0.000 2.330 56 Q HA 0.516 4.856 4.340 -0.000 0.000 0.269 56 Q C -1.156 174.991 176.000 0.245 0.000 1.022 56 Q CA -0.568 55.342 55.803 0.178 0.000 0.796 56 Q CB 2.380 31.342 28.738 0.373 0.000 1.271 56 Q HN 0.480 nan 8.270 nan 0.000 0.450 57 R N 2.016 122.665 120.500 0.248 0.000 2.628 57 R HA 0.641 4.981 4.340 -0.000 0.000 0.288 57 R C -1.451 175.048 176.300 0.331 0.000 0.980 57 R CA -0.609 55.560 56.100 0.115 0.000 0.891 57 R CB 1.719 32.015 30.300 -0.006 0.000 1.188 57 R HN 0.729 nan 8.270 nan 0.000 0.450 58 W N 0.828 122.143 121.300 0.026 0.000 2.959 58 W HA 0.578 5.238 4.660 -0.000 0.000 0.358 58 W C -1.852 174.654 176.519 -0.023 0.000 1.228 58 W CA -1.054 56.304 57.345 0.021 0.000 1.183 58 W CB 1.102 30.619 29.460 0.094 0.000 1.467 58 W HN 0.296 nan 8.180 nan 0.000 0.578 59 K N 1.770 122.237 120.400 0.113 0.000 2.535 59 K HA 0.617 4.937 4.320 -0.000 0.000 0.250 59 K C -1.947 174.634 176.600 -0.033 0.000 0.948 59 K CA -0.597 55.655 56.287 -0.059 0.000 0.796 59 K CB 1.543 33.998 32.500 -0.074 0.000 1.216 59 K HN 0.707 nan 8.250 nan 0.000 0.432 60 L N 4.123 125.290 121.223 -0.093 0.000 2.362 60 L HA 0.341 4.681 4.340 -0.000 0.000 0.275 60 L C 0.777 177.585 176.870 -0.103 0.000 0.998 60 L CA -1.034 53.713 54.840 -0.156 0.000 0.820 60 L CB 1.692 43.605 42.059 -0.243 0.000 1.270 60 L HN 0.698 nan 8.230 nan 0.000 0.415 61 N N 0.721 119.369 118.700 -0.087 0.000 2.149 61 N HA -0.170 4.570 4.740 -0.000 0.000 0.188 61 N C 1.704 177.213 175.510 -0.002 0.000 1.019 61 N CA 1.715 54.742 53.050 -0.039 0.000 0.857 61 N CB -0.089 38.386 38.487 -0.020 0.000 0.997 61 N HN 0.702 nan 8.380 nan 0.000 0.426 62 S N -0.244 115.458 115.700 0.002 0.000 2.547 62 S HA 0.040 4.510 4.470 -0.000 0.000 0.235 62 S C 1.457 176.114 174.600 0.094 0.000 0.980 62 S CA 0.411 58.647 58.200 0.060 0.000 0.941 62 S CB -0.224 63.030 63.200 0.091 0.000 0.763 62 S HN 0.256 nan 8.310 nan 0.000 0.532 63 L N 0.173 121.447 121.223 0.085 0.000 2.818 63 L HA 0.431 4.771 4.340 -0.000 0.000 0.243 63 L C 0.323 177.330 176.870 0.227 0.000 1.185 63 L CA -0.157 54.784 54.840 0.168 0.000 0.988 63 L CB -0.070 42.080 42.059 0.152 0.000 1.292 63 L HN 0.272 nan 8.230 nan 0.000 0.519 64 M N 0.175 119.856 119.600 0.135 0.000 2.288 64 M HA 0.323 4.802 4.480 -0.000 0.000 0.334 64 M C -0.867 175.605 176.300 0.286 0.000 1.150 64 M CA -0.116 55.227 55.300 0.072 0.000 1.118 64 M CB 1.211 33.804 32.600 -0.012 0.000 1.501 64 M HN 0.130 nan 8.290 nan 0.000 0.462 65 W N 0.419 121.757 121.300 0.062 0.000 3.146 65 W HA 0.485 5.145 4.660 -0.000 0.000 0.319 65 W C -1.910 174.712 176.519 0.172 0.000 1.258 65 W CA -0.983 56.425 57.345 0.105 0.000 1.189 65 W CB 0.435 29.887 29.460 -0.012 0.000 1.412 65 W HN 0.392 nan 8.180 nan 0.000 0.567 66 D N 2.834 123.464 120.400 0.384 0.000 2.339 66 D HA 0.318 4.958 4.640 -0.000 0.000 0.241 66 D C -1.410 175.119 176.300 0.382 0.000 1.183 66 D CA -2.426 51.709 54.000 0.226 0.000 0.859 66 D CB 1.878 42.774 40.800 0.161 0.000 1.067 66 D HN 0.068 nan 8.370 nan 0.000 0.484 67 P HA -0.146 nan 4.420 nan 0.000 0.217 67 P C 1.023 178.449 177.300 0.211 0.000 1.148 67 P CA 0.794 64.057 63.100 0.271 0.000 0.828 67 P CB 0.313 31.986 31.700 -0.045 0.000 0.783 68 N N -0.364 118.397 118.700 0.102 0.000 2.205 68 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 68 N C 1.402 176.922 175.510 0.016 0.000 1.015 68 N CA 1.092 54.169 53.050 0.045 0.000 0.862 68 N CB -0.436 38.060 38.487 0.014 0.000 0.986 68 N HN 0.361 nan 8.380 nan 0.000 0.429 69 E N -1.120 119.091 120.200 0.019 0.000 2.502 69 E HA -0.024 4.326 4.350 -0.000 0.000 0.194 69 E C -0.353 175.926 176.600 -0.534 0.000 1.062 69 E CA 0.219 56.471 56.400 -0.248 0.000 0.867 69 E CB 0.239 29.752 29.700 -0.312 0.000 0.888 69 E HN 0.409 nan 8.360 nan 0.000 0.510 70 Y N -0.632 119.697 120.300 0.049 0.000 2.624 70 Y HA 0.270 4.820 4.550 -0.000 0.000 0.302 70 Y C 0.660 176.565 175.900 0.009 0.000 0.939 70 Y CA -0.471 57.625 58.100 -0.008 0.000 1.116 70 Y CB 1.193 39.605 38.460 -0.081 0.000 1.173 70 Y HN -0.007 nan 8.280 nan 0.000 0.631 71 G N 1.607 110.456 108.800 0.083 0.000 2.356 71 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.296 71 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.296 71 G C 0.382 175.331 174.900 0.081 0.000 1.022 71 G CA 0.704 45.840 45.100 0.060 0.000 0.961 71 G HN 0.680 nan 8.290 nan 0.000 0.510 72 N N -2.090 116.669 118.700 0.099 0.000 2.725 72 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 72 N C 0.543 176.128 175.510 0.125 0.000 1.103 72 N CA 1.530 54.631 53.050 0.086 0.000 0.707 72 N CB -1.131 37.379 38.487 0.039 0.000 1.043 72 N HN 0.758 nan 8.380 nan 0.000 0.553 73 I N 1.155 121.854 120.570 0.214 0.000 2.452 73 I HA -0.013 4.157 4.170 -0.000 0.000 0.287 73 I C 1.957 178.335 176.117 0.434 0.000 1.079 73 I CA 0.265 61.728 61.300 0.273 0.000 1.387 73 I CB 0.891 39.021 38.000 0.216 0.000 1.404 73 I HN 0.177 nan 8.210 nan 0.000 0.522 74 T N 0.824 115.558 114.554 0.300 0.000 3.044 74 T HA 0.137 4.487 4.350 -0.000 0.000 0.255 74 T C 0.017 174.963 174.700 0.410 0.000 1.073 74 T CA 0.212 62.453 62.100 0.234 0.000 1.125 74 T CB -0.105 68.820 68.868 0.095 0.000 0.908 74 T HN 0.709 nan 8.240 nan 0.000 0.480 75 D N 0.227 120.902 120.400 0.458 0.000 2.648 75 D HA 0.522 5.162 4.640 -0.000 0.000 0.244 75 D C -0.972 175.546 176.300 0.363 0.000 1.244 75 D CA -1.102 53.139 54.000 0.402 0.000 0.772 75 D CB 0.631 41.517 40.800 0.142 0.000 1.379 75 D HN 0.347 nan 8.370 nan 0.000 0.428 76 F N -2.019 118.033 119.950 0.170 0.000 2.685 76 F HA 0.858 5.385 4.527 -0.000 0.000 0.315 76 F C -1.128 174.708 175.800 0.060 0.000 1.126 76 F CA -1.301 56.735 58.000 0.061 0.000 0.950 76 F CB 1.396 40.374 39.000 -0.038 0.000 1.360 76 F HN 0.210 nan 8.300 nan 0.000 0.469 77 R N 0.560 121.195 120.500 0.225 0.000 2.532 77 R HA 0.772 5.112 4.340 -0.000 0.000 0.295 77 R C -0.934 175.528 176.300 0.270 0.000 0.968 77 R CA -0.636 55.535 56.100 0.119 0.000 0.916 77 R CB 1.811 32.166 30.300 0.091 0.000 1.124 77 R HN 0.919 nan 8.270 nan 0.000 0.463 78 T N -0.049 114.606 114.554 0.168 0.000 2.889 78 T HA 0.254 4.604 4.350 -0.000 0.000 0.315 78 T C -0.988 173.751 174.700 0.065 0.000 1.291 78 T CA -0.578 61.645 62.100 0.205 0.000 1.028 78 T CB 1.205 70.324 68.868 0.419 0.000 1.235 78 T HN 0.507 nan 8.240 nan 0.000 0.491 79 S N 2.229 117.947 115.700 0.031 0.000 2.563 79 S HA 0.282 4.752 4.470 -0.000 0.000 0.294 79 S C 1.731 176.276 174.600 -0.092 0.000 1.279 79 S CA 0.301 58.488 58.200 -0.022 0.000 1.069 79 S CB 0.109 63.291 63.200 -0.029 0.000 0.828 79 S HN 0.943 nan 8.310 nan 0.000 0.497 80 A N 4.868 127.607 122.820 -0.135 0.000 2.076 80 A HA 0.053 4.373 4.320 -0.000 0.000 0.220 80 A C 2.268 179.728 177.584 -0.206 0.000 1.160 80 A CA 1.744 53.615 52.037 -0.277 0.000 0.653 80 A CB -1.056 17.637 19.000 -0.511 0.000 0.801 80 A HN 1.280 nan 8.150 nan 0.000 0.455 81 A N -0.488 122.248 122.820 -0.141 0.000 2.119 81 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 81 A C 1.459 178.955 177.584 -0.147 0.000 1.153 81 A CA 1.387 53.354 52.037 -0.118 0.000 0.692 81 A CB -0.306 18.646 19.000 -0.079 0.000 0.799 81 A HN 0.398 nan 8.150 nan 0.000 0.458 82 D N -0.213 120.055 120.400 -0.219 0.000 2.317 82 D HA 0.100 4.740 4.640 -0.000 0.000 0.211 82 D C 0.750 176.780 176.300 -0.450 0.000 0.966 82 D CA 0.843 54.597 54.000 -0.410 0.000 0.876 82 D CB -0.006 40.429 40.800 -0.607 0.000 0.927 82 D HN 0.727 nan 8.370 nan 0.000 0.519 83 I N -4.889 115.557 120.570 -0.206 0.000 2.934 83 I HA 0.460 4.630 4.170 -0.000 0.000 0.306 83 I C -0.657 175.549 176.117 0.148 0.000 1.110 83 I CA -1.560 59.747 61.300 0.011 0.000 1.019 83 I CB 1.704 39.775 38.000 0.118 0.000 1.227 83 I HN -0.232 nan 8.210 nan 0.000 0.434 84 W N 4.085 125.463 121.300 0.130 0.000 2.170 84 W HA 0.498 5.158 4.660 -0.000 0.000 0.342 84 W C -0.255 176.304 176.519 0.067 0.000 1.294 84 W CA 0.934 58.355 57.345 0.128 0.000 1.246 84 W CB 0.855 30.495 29.460 0.301 0.000 1.156 84 W HN 0.799 nan 8.180 nan 0.000 0.572 85 T N 4.179 118.161 114.554 -0.954 0.000 2.903 85 T HA 0.567 4.917 4.350 -0.000 0.000 0.299 85 T C -2.695 170.843 174.700 -1.937 0.000 1.093 85 T CA -2.162 59.254 62.100 -1.141 0.000 1.002 85 T CB 1.716 70.255 68.868 -0.549 0.000 1.127 85 T HN 0.317 nan 8.240 nan 0.000 0.488 86 P HA 0.240 nan 4.420 nan 0.000 0.275 86 P C -0.285 176.770 177.300 -0.409 0.000 1.228 86 P CA -0.227 62.280 63.100 -0.989 0.000 0.786 86 P CB 0.542 31.933 31.700 -0.515 0.000 0.927 87 D N 2.448 122.780 120.400 -0.113 0.000 3.032 87 D HA 0.042 4.682 4.640 -0.000 0.000 0.241 87 D C 0.204 176.606 176.300 0.171 0.000 1.196 87 D CA -0.212 53.823 54.000 0.059 0.000 0.927 87 D CB -0.565 40.347 40.800 0.186 0.000 1.129 87 D HN 0.071 nan 8.370 nan 0.000 0.458 88 I N 1.159 121.805 120.570 0.128 0.000 2.556 88 I HA 0.137 4.307 4.170 -0.000 0.000 0.284 88 I C 0.639 176.918 176.117 0.269 0.000 1.114 88 I CA 0.206 61.632 61.300 0.210 0.000 1.418 88 I CB 0.460 38.554 38.000 0.157 0.000 1.394 88 I HN 0.033 nan 8.210 nan 0.000 0.552 89 T N 4.359 119.116 114.554 0.338 0.000 2.916 89 T HA 0.589 4.939 4.350 -0.000 0.000 0.305 89 T C -0.198 174.606 174.700 0.174 0.000 1.119 89 T CA -0.658 61.620 62.100 0.297 0.000 1.008 89 T CB 1.984 71.054 68.868 0.336 0.000 1.129 89 T HN 0.683 nan 8.240 nan 0.000 0.480 90 A N 1.400 124.207 122.820 -0.022 0.000 2.454 90 A HA 0.432 4.752 4.320 -0.000 0.000 0.260 90 A C 0.311 177.912 177.584 0.029 0.000 1.106 90 A CA -0.114 51.643 52.037 -0.466 0.000 0.780 90 A CB -0.177 18.514 19.000 -0.516 0.000 1.044 90 A HN 0.879 nan 8.150 nan 0.000 0.498 91 Y N 1.590 121.826 120.300 -0.107 0.000 2.561 91 Y HA -0.000 4.549 4.550 -0.000 0.000 0.291 91 Y C 1.717 177.665 175.900 0.081 0.000 1.141 91 Y CA 0.881 59.046 58.100 0.109 0.000 1.303 91 Y CB -0.127 38.395 38.460 0.104 0.000 1.015 91 Y HN 0.726 nan 8.280 nan 0.000 0.547 92 S N -1.612 114.176 115.700 0.147 0.000 2.901 92 S HA 0.221 4.690 4.470 -0.000 0.000 0.248 92 S C 0.188 174.867 174.600 0.132 0.000 1.021 92 S CA -0.536 57.746 58.200 0.136 0.000 1.090 92 S CB -0.486 62.800 63.200 0.143 0.000 1.039 92 S HN 0.147 nan 8.310 nan 0.000 0.514 93 S N 1.380 117.136 115.700 0.093 0.000 2.593 93 S HA 0.404 4.873 4.470 -0.000 0.000 0.269 93 S C 0.955 175.601 174.600 0.077 0.000 1.334 93 S CA 0.322 58.585 58.200 0.105 0.000 1.015 93 S CB 0.876 64.114 63.200 0.063 0.000 0.912 93 S HN 0.624 nan 8.310 nan 0.000 0.541 94 T N -1.534 113.062 114.554 0.070 0.000 3.040 94 T HA 0.403 4.753 4.350 -0.000 0.000 0.266 94 T C 0.334 175.049 174.700 0.025 0.000 1.005 94 T CA -0.584 61.538 62.100 0.036 0.000 0.906 94 T CB -0.016 68.864 68.868 0.020 0.000 1.082 94 T HN 0.525 nan 8.240 nan 0.000 0.531 95 R N 1.278 121.797 120.500 0.032 0.000 2.774 95 R HA 0.565 4.905 4.340 -0.000 0.000 0.272 95 R C -3.250 173.059 176.300 0.016 0.000 1.000 95 R CA -2.132 53.979 56.100 0.019 0.000 0.906 95 R CB 0.516 30.830 30.300 0.023 0.000 1.227 95 R HN 0.058 nan 8.270 nan 0.000 0.468 96 P HA 0.080 nan 4.420 nan 0.000 0.268 96 P C -0.187 177.122 177.300 0.015 0.000 1.204 96 P CA -0.367 62.731 63.100 -0.003 0.000 0.768 96 P CB 0.440 32.133 31.700 -0.012 0.000 0.842 97 V N 4.141 124.072 119.914 0.027 0.000 2.617 97 V HA -0.085 4.035 4.120 -0.000 0.000 0.304 97 V C 0.783 176.888 176.094 0.017 0.000 1.040 97 V CA 0.594 62.919 62.300 0.043 0.000 1.149 97 V CB -0.321 31.549 31.823 0.077 0.000 0.914 97 V HN 0.512 nan 8.190 nan 0.000 0.487 98 Q N 3.532 123.333 119.800 0.002 0.000 2.303 98 Q HA 0.403 4.743 4.340 -0.000 0.000 0.257 98 Q C -0.736 175.248 176.000 -0.028 0.000 0.941 98 Q CA -0.588 55.208 55.803 -0.012 0.000 0.931 98 Q CB 1.859 30.588 28.738 -0.015 0.000 1.215 98 Q HN 0.623 nan 8.270 nan 0.000 0.437 99 V N 5.112 125.017 119.914 -0.015 0.000 2.455 99 V HA 0.021 4.141 4.120 -0.000 0.000 0.273 99 V C 0.944 177.022 176.094 -0.026 0.000 1.045 99 V CA 0.243 62.531 62.300 -0.019 0.000 0.976 99 V CB 0.500 32.328 31.823 0.009 0.000 0.993 99 V HN 0.794 nan 8.190 nan 0.000 0.475 100 L N 3.813 125.012 121.223 -0.041 0.000 2.585 100 L HA 0.212 4.552 4.340 -0.000 0.000 0.226 100 L C 0.899 177.750 176.870 -0.032 0.000 1.113 100 L CA 0.257 55.077 54.840 -0.033 0.000 0.876 100 L CB 0.191 42.230 42.059 -0.033 0.000 1.072 100 L HN 0.785 nan 8.230 nan 0.000 0.468 101 S N -1.527 114.151 115.700 -0.038 0.000 2.568 101 S HA 0.667 5.136 4.470 -0.000 0.000 0.293 101 S C -2.754 171.841 174.600 -0.008 0.000 1.089 101 S CA -1.514 56.659 58.200 -0.044 0.000 0.945 101 S CB 1.647 64.788 63.200 -0.098 0.000 1.077 101 S HN -0.228 nan 8.310 nan 0.000 0.485 102 P HA 0.102 nan 4.420 nan 0.000 0.264 102 P C -0.695 176.659 177.300 0.089 0.000 1.179 102 P CA 0.117 63.236 63.100 0.033 0.000 0.763 102 P CB 0.205 31.918 31.700 0.021 0.000 0.806 103 Q N 2.828 122.701 119.800 0.121 0.000 2.835 103 Q HA 0.323 4.662 4.340 -0.000 0.000 0.235 103 Q C -0.157 175.941 176.000 0.164 0.000 1.313 103 Q CA 0.269 56.209 55.803 0.228 0.000 1.053 103 Q CB -0.298 28.527 28.738 0.146 0.000 1.443 103 Q HN 0.469 nan 8.270 nan 0.000 0.576 104 I N 0.275 120.978 120.570 0.222 0.000 2.582 104 I HA 0.640 4.810 4.170 -0.000 0.000 0.292 104 I C -0.372 175.850 176.117 0.175 0.000 1.066 104 I CA -1.051 60.321 61.300 0.120 0.000 1.053 104 I CB 2.139 40.185 38.000 0.078 0.000 1.241 104 I HN 0.220 nan 8.210 nan 0.000 0.421 105 A N 5.175 128.028 122.820 0.054 0.000 2.322 105 A HA 0.894 5.214 4.320 -0.000 0.000 0.327 105 A C -0.932 176.621 177.584 -0.051 0.000 1.134 105 A CA -0.603 51.454 52.037 0.034 0.000 0.831 105 A CB 1.647 20.594 19.000 -0.088 0.000 1.288 105 A HN 0.411 nan 8.150 nan 0.000 0.472 106 V N 1.147 120.998 119.914 -0.105 0.000 2.384 106 V HA 0.459 4.579 4.120 -0.000 0.000 0.287 106 V C -0.515 175.411 176.094 -0.281 0.000 1.020 106 V CA -0.427 61.769 62.300 -0.172 0.000 0.850 106 V CB 1.281 33.037 31.823 -0.111 0.000 0.987 106 V HN 0.608 nan 8.190 nan 0.000 0.436 107 V N 4.012 123.658 119.914 -0.447 0.000 2.459 107 V HA 0.544 4.664 4.120 -0.000 0.000 0.295 107 V C 0.269 176.237 176.094 -0.211 0.000 1.029 107 V CA -0.295 61.751 62.300 -0.423 0.000 0.874 107 V CB 2.029 33.482 31.823 -0.618 0.000 0.985 107 V HN 0.928 nan 8.190 nan 0.000 0.438 108 T N 2.247 116.698 114.554 -0.173 0.000 2.925 108 T HA 0.307 4.657 4.350 -0.000 0.000 0.285 108 T C 1.139 175.451 174.700 -0.647 0.000 1.021 108 T CA -0.093 61.874 62.100 -0.221 0.000 1.042 108 T CB 1.213 69.933 68.868 -0.248 0.000 1.037 108 T HN 0.995 nan 8.240 nan 0.000 0.481 109 H N 1.067 119.469 119.070 -1.114 0.000 2.460 109 H HA -0.132 4.423 4.556 -0.000 0.000 0.297 109 H C 1.451 176.232 175.328 -0.911 0.000 1.103 109 H CA 2.027 56.940 56.048 -1.892 0.000 1.292 109 H CB -0.147 28.733 29.762 -1.470 0.000 1.376 109 H HN 0.570 nan 8.280 nan 0.000 0.531 110 D N -0.366 119.363 120.400 -1.118 0.000 2.363 110 D HA 0.046 4.686 4.640 -0.000 0.000 0.226 110 D C 1.722 177.784 176.300 -0.397 0.000 1.020 110 D CA 0.711 54.300 54.000 -0.685 0.000 0.892 110 D CB -0.369 40.052 40.800 -0.632 0.000 0.900 110 D HN 0.720 nan 8.370 nan 0.000 0.531 111 G N -0.597 107.982 108.800 -0.369 0.000 2.179 111 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 111 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 111 G C 0.271 175.033 174.900 -0.229 0.000 0.990 111 G CA 0.102 45.078 45.100 -0.208 0.000 0.646 111 G HN 0.396 nan 8.290 nan 0.000 0.517 112 S N -0.152 115.375 115.700 -0.290 0.000 2.562 112 S HA 0.526 4.996 4.470 -0.000 0.000 0.281 112 S C 0.413 174.778 174.600 -0.392 0.000 1.333 112 S CA 0.030 58.040 58.200 -0.318 0.000 1.052 112 S CB 1.942 64.974 63.200 -0.280 0.000 0.884 112 S HN 0.751 nan 8.310 nan 0.000 0.506 113 V N 4.481 124.025 119.914 -0.617 0.000 2.604 113 V HA 0.557 4.677 4.120 -0.000 0.000 0.305 113 V C -0.269 175.385 176.094 -0.733 0.000 1.043 113 V CA -0.667 61.170 62.300 -0.772 0.000 0.888 113 V CB 1.709 32.766 31.823 -1.277 0.000 0.995 113 V HN 0.902 nan 8.190 nan 0.000 0.429 114 M N 5.415 124.753 119.600 -0.437 0.000 2.326 114 M HA 0.714 5.194 4.480 -0.000 0.000 0.306 114 M C -2.284 173.995 176.300 -0.035 0.000 1.054 114 M CA -0.493 54.663 55.300 -0.240 0.000 0.922 114 M CB 1.883 34.390 32.600 -0.156 0.000 1.632 114 M HN 0.632 nan 8.290 nan 0.000 0.436 115 F N 6.693 126.572 119.950 -0.119 0.000 2.557 115 F HA 0.621 5.148 4.527 -0.000 0.000 0.316 115 F C -1.816 173.987 175.800 0.006 0.000 1.141 115 F CA -1.131 56.864 58.000 -0.008 0.000 0.922 115 F CB 1.392 40.485 39.000 0.155 0.000 1.194 115 F HN 0.523 nan 8.300 nan 0.000 0.443 116 I N 8.189 128.561 120.570 -0.331 0.000 2.862 116 I HA 0.247 4.417 4.170 -0.000 0.000 0.285 116 I C -2.507 173.332 176.117 -0.463 0.000 1.339 116 I CA -1.540 59.547 61.300 -0.355 0.000 1.002 116 I CB 0.869 38.745 38.000 -0.208 0.000 1.618 116 I HN 0.297 nan 8.210 nan 0.000 0.593 117 P HA 0.300 nan 4.420 nan 0.000 0.280 117 P C -0.374 176.818 177.300 -0.180 0.000 1.244 117 P CA -0.125 62.703 63.100 -0.453 0.000 0.784 117 P CB 1.666 33.052 31.700 -0.524 0.000 0.913 118 A N 3.753 126.506 122.820 -0.113 0.000 2.310 118 A HA 0.519 4.839 4.320 -0.000 0.000 0.299 118 A C -0.152 177.371 177.584 -0.102 0.000 1.147 118 A CA -0.312 51.735 52.037 0.017 0.000 0.818 118 A CB 0.509 19.557 19.000 0.079 0.000 1.096 118 A HN 0.601 nan 8.150 nan 0.000 0.495 119 Q N 0.474 120.114 119.800 -0.265 0.000 2.377 119 Q HA 0.466 4.806 4.340 -0.000 0.000 0.279 119 Q C -0.999 174.747 176.000 -0.423 0.000 1.049 119 Q CA -0.770 54.829 55.803 -0.339 0.000 0.825 119 Q CB 2.892 31.413 28.738 -0.363 0.000 1.401 119 Q HN 0.769 nan 8.270 nan 0.000 0.404 120 R N 1.725 122.097 120.500 -0.213 0.000 2.445 120 R HA 0.613 4.953 4.340 -0.000 0.000 0.308 120 R C -1.707 174.575 176.300 -0.030 0.000 0.961 120 R CA -0.653 55.369 56.100 -0.130 0.000 0.862 120 R CB 0.972 31.237 30.300 -0.058 0.000 1.144 120 R HN 0.569 nan 8.270 nan 0.000 0.447 121 L N 2.617 123.883 121.223 0.071 0.000 2.406 121 L HA 0.432 4.772 4.340 -0.000 0.000 0.272 121 L C -1.303 175.716 176.870 0.249 0.000 0.980 121 L CA 0.004 54.960 54.840 0.193 0.000 0.831 121 L CB 2.374 44.653 42.059 0.366 0.000 1.253 121 L HN 0.486 nan 8.230 nan 0.000 0.406 122 S N 5.382 121.195 115.700 0.188 0.000 2.475 122 S HA 0.733 5.203 4.470 -0.000 0.000 0.281 122 S C -0.655 174.089 174.600 0.240 0.000 1.198 122 S CA -0.326 57.974 58.200 0.166 0.000 1.063 122 S CB 0.170 63.410 63.200 0.067 0.000 0.972 122 S HN 0.530 nan 8.310 nan 0.000 0.486 123 F N 0.560 120.519 119.950 0.014 0.000 2.675 123 F HA 0.709 5.236 4.527 -0.000 0.000 0.324 123 F C -0.786 175.016 175.800 0.004 0.000 1.106 123 F CA -1.653 56.347 58.000 0.000 0.000 0.970 123 F CB 1.042 40.030 39.000 -0.021 0.000 1.385 123 F HN 0.232 nan 8.300 nan 0.000 0.489 124 M N 2.743 122.318 119.600 -0.041 0.000 2.180 124 M HA 0.472 4.951 4.480 -0.000 0.000 0.358 124 M C -0.948 175.232 176.300 -0.199 0.000 1.233 124 M CA -0.441 54.786 55.300 -0.121 0.000 1.114 124 M CB 1.118 33.727 32.600 0.015 0.000 1.594 124 M HN 0.787 nan 8.290 nan 0.000 0.467 125 c N 3.253 121.705 118.600 -0.247 0.000 3.135 125 c HA 0.240 4.810 4.570 -0.000 0.000 0.428 125 c C -1.615 172.394 174.090 -0.135 0.000 0.972 125 c CA -0.926 55.280 56.329 -0.206 0.000 1.218 125 c CB 1.219 43.450 42.510 -0.466 0.000 1.595 125 c HN 0.944 nan 8.230 nan 0.000 0.576 126 D N 6.846 127.203 120.400 -0.072 0.000 2.380 126 D HA 0.423 5.063 4.640 -0.000 0.000 0.230 126 D C -1.010 175.247 176.300 -0.071 0.000 1.154 126 D CA -1.840 52.123 54.000 -0.062 0.000 0.859 126 D CB 1.557 42.331 40.800 -0.044 0.000 1.045 126 D HN 0.543 nan 8.370 nan 0.000 0.495 127 P HA 0.018 nan 4.420 nan 0.000 0.245 127 P C 0.055 177.301 177.300 -0.089 0.000 1.206 127 P CA -0.130 62.917 63.100 -0.088 0.000 0.781 127 P CB 0.016 31.693 31.700 -0.038 0.000 0.994 128 T N 1.072 115.589 114.554 -0.062 0.000 2.800 128 T HA 0.240 4.589 4.350 -0.000 0.000 0.283 128 T C 1.483 176.142 174.700 -0.069 0.000 0.999 128 T CA 1.834 63.905 62.100 -0.049 0.000 1.176 128 T CB -0.437 68.409 68.868 -0.037 0.000 0.973 128 T HN 0.421 nan 8.240 nan 0.000 0.519 129 G N 2.368 111.134 108.800 -0.056 0.000 2.218 129 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.216 129 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.216 129 G C 1.070 175.923 174.900 -0.078 0.000 0.994 129 G CA 0.137 45.198 45.100 -0.065 0.000 0.637 129 G HN 0.732 nan 8.290 nan 0.000 0.505 130 V N 2.113 121.973 119.914 -0.090 0.000 2.867 130 V HA -0.014 4.106 4.120 -0.000 0.000 0.260 130 V C 2.167 178.276 176.094 0.025 0.000 1.099 130 V CA 2.814 65.058 62.300 -0.094 0.000 1.122 130 V CB -0.257 31.514 31.823 -0.088 0.000 0.708 130 V HN 0.672 nan 8.190 nan 0.000 0.490 131 D N -0.164 120.254 120.400 0.030 0.000 2.339 131 D HA 0.001 4.641 4.640 -0.000 0.000 0.217 131 D C 1.207 177.516 176.300 0.015 0.000 1.050 131 D CA 0.720 54.744 54.000 0.040 0.000 0.856 131 D CB -0.064 40.758 40.800 0.037 0.000 0.922 131 D HN 0.606 nan 8.370 nan 0.000 0.518 132 S N 0.574 116.271 115.700 -0.004 0.000 2.589 132 S HA -0.017 4.453 4.470 -0.000 0.000 0.265 132 S C 1.209 175.806 174.600 -0.005 0.000 1.342 132 S CA -0.289 57.906 58.200 -0.010 0.000 1.005 132 S CB 2.149 65.335 63.200 -0.023 0.000 0.909 132 S HN 0.020 nan 8.310 nan 0.000 0.555 133 E N 0.806 121.004 120.200 -0.004 0.000 2.160 133 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 133 E C 1.844 178.439 176.600 -0.009 0.000 0.991 133 E CA 1.985 58.384 56.400 -0.002 0.000 0.810 133 E CB -0.192 29.506 29.700 -0.003 0.000 0.742 133 E HN 0.874 nan 8.360 nan 0.000 0.466 134 E N -0.554 119.635 120.200 -0.019 0.000 2.415 134 E HA 0.125 4.475 4.350 -0.000 0.000 0.197 134 E C 0.701 177.275 176.600 -0.044 0.000 1.007 134 E CA 0.571 56.956 56.400 -0.026 0.000 0.890 134 E CB 0.216 29.901 29.700 -0.024 0.000 0.891 134 E HN 0.188 nan 8.360 nan 0.000 0.496 135 G N 0.513 109.275 108.800 -0.063 0.000 2.730 135 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.686 135 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.686 135 G C -0.954 173.840 174.900 -0.176 0.000 1.343 135 G CA -0.246 44.784 45.100 -0.116 0.000 0.826 135 G HN 0.314 nan 8.290 nan 0.000 0.582 136 V N 0.471 120.187 119.914 -0.331 0.000 2.919 136 V HA 0.911 5.031 4.120 -0.000 0.000 0.316 136 V C 0.378 176.271 176.094 -0.335 0.000 1.077 136 V CA 0.118 62.212 62.300 -0.344 0.000 0.977 136 V CB 2.412 33.994 31.823 -0.401 0.000 1.039 136 V HN 1.322 nan 8.190 nan 0.000 0.441 137 T N 3.693 118.151 114.554 -0.160 0.000 2.824 137 T HA 0.560 4.909 4.350 -0.000 0.000 0.282 137 T C -0.990 173.729 174.700 0.032 0.000 0.993 137 T CA -0.215 61.864 62.100 -0.036 0.000 0.967 137 T CB 0.980 69.840 68.868 -0.014 0.000 0.960 137 T HN 0.773 nan 8.240 nan 0.000 0.441 138 c N 2.539 121.230 118.600 0.152 0.000 2.802 138 c HA 0.961 5.531 4.570 -0.000 0.000 0.307 138 c C -0.151 174.073 174.090 0.223 0.000 1.222 138 c CA -0.487 55.983 56.329 0.234 0.000 1.580 138 c CB 1.190 43.937 42.510 0.394 0.000 2.119 138 c HN 1.055 nan 8.230 nan 0.000 0.479 139 A N 1.352 124.306 122.820 0.224 0.000 2.454 139 A HA 0.925 5.245 4.320 -0.000 0.000 0.302 139 A C -1.277 176.343 177.584 0.060 0.000 1.079 139 A CA -0.509 51.587 52.037 0.099 0.000 0.731 139 A CB 1.687 20.724 19.000 0.062 0.000 1.299 139 A HN 1.613 nan 8.150 nan 0.000 0.413 140 V N 1.503 121.320 119.914 -0.162 0.000 2.817 140 V HA 0.532 4.651 4.120 -0.000 0.000 0.303 140 V C -1.307 174.592 176.094 -0.326 0.000 1.151 140 V CA -0.747 61.373 62.300 -0.299 0.000 0.929 140 V CB 1.932 33.304 31.823 -0.751 0.000 1.030 140 V HN 0.914 nan 8.190 nan 0.000 0.427 141 K N 5.806 126.030 120.400 -0.294 0.000 2.172 141 K HA 0.643 4.963 4.320 -0.000 0.000 0.276 141 K C -1.365 174.857 176.600 -0.630 0.000 1.013 141 K CA -0.105 56.016 56.287 -0.276 0.000 0.913 141 K CB 1.517 33.954 32.500 -0.105 0.000 1.055 141 K HN 0.581 nan 8.250 nan 0.000 0.461 142 F N 0.128 119.870 119.950 -0.347 0.000 2.522 142 F HA 0.672 5.199 4.527 -0.000 0.000 0.324 142 F C 0.756 176.317 175.800 -0.398 0.000 1.077 142 F CA -0.503 57.299 58.000 -0.330 0.000 0.944 142 F CB 2.557 41.560 39.000 0.007 0.000 1.175 142 F HN 0.649 nan 8.300 nan 0.000 0.468 143 G N 0.143 108.841 108.800 -0.169 0.000 2.451 143 G HA2 0.364 4.324 3.960 -0.000 0.000 0.292 143 G HA3 0.364 4.324 3.960 -0.000 0.000 0.292 143 G C -1.708 173.401 174.900 0.348 0.000 1.427 143 G CA -0.902 44.241 45.100 0.071 0.000 0.792 143 G HN 0.651 nan 8.290 nan 0.000 0.498 144 S N -0.607 115.312 115.700 0.365 0.000 2.572 144 S HA 0.171 4.641 4.470 -0.000 0.000 0.279 144 S C 0.978 175.883 174.600 0.509 0.000 1.341 144 S CA 0.042 58.485 58.200 0.405 0.000 1.043 144 S CB 0.395 63.818 63.200 0.371 0.000 0.887 144 S HN 0.624 nan 8.310 nan 0.000 0.516 145 W N 3.985 125.441 121.300 0.260 0.000 2.494 145 W HA 0.025 4.685 4.660 -0.000 0.000 0.286 145 W C 1.169 177.746 176.519 0.097 0.000 1.218 145 W CA 1.356 58.811 57.345 0.183 0.000 1.313 145 W CB 0.115 29.651 29.460 0.125 0.000 1.105 145 W HN 0.711 nan 8.180 nan 0.000 0.561 146 V N -3.491 116.485 119.914 0.105 0.000 3.451 146 V HA 0.277 4.397 4.120 -0.000 0.000 0.288 146 V C -0.632 175.319 176.094 -0.238 0.000 1.502 146 V CA -0.257 61.967 62.300 -0.127 0.000 1.026 146 V CB -0.907 30.817 31.823 -0.166 0.000 0.840 146 V HN -0.053 nan 8.190 nan 0.000 0.437 147 Y N 2.681 123.001 120.300 0.034 0.000 2.330 147 Y HA 0.711 5.260 4.550 -0.000 0.000 0.336 147 Y C 1.145 176.934 175.900 -0.185 0.000 1.036 147 Y CA -0.039 58.046 58.100 -0.025 0.000 1.125 147 Y CB 1.628 40.121 38.460 0.055 0.000 1.194 147 Y HN 0.302 nan 8.280 nan 0.000 0.469 148 S N 0.789 116.394 115.700 -0.159 0.000 2.661 148 S HA 0.296 4.766 4.470 -0.000 0.000 0.265 148 S C 1.491 175.945 174.600 -0.243 0.000 1.225 148 S CA -0.261 57.630 58.200 -0.514 0.000 0.986 148 S CB 0.960 63.795 63.200 -0.608 0.000 1.008 148 S HN 0.918 nan 8.310 nan 0.000 0.565 149 G N -0.491 108.100 108.800 -0.349 0.000 2.559 149 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.216 149 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.216 149 G C 0.676 175.572 174.900 -0.007 0.000 1.126 149 G CA 0.141 45.141 45.100 -0.168 0.000 0.778 149 G HN 0.587 nan 8.290 nan 0.000 0.543 150 F N 0.607 120.516 119.950 -0.069 0.000 2.456 150 F HA 0.195 4.721 4.527 -0.000 0.000 0.298 150 F C 2.377 178.166 175.800 -0.017 0.000 1.104 150 F CA 0.513 58.493 58.000 -0.033 0.000 1.435 150 F CB 0.075 39.056 39.000 -0.032 0.000 1.078 150 F HN 0.199 nan 8.300 nan 0.000 0.546 151 E N -0.687 119.621 120.200 0.180 0.000 2.175 151 E HA 0.248 4.598 4.350 -0.000 0.000 0.195 151 E C 0.207 176.805 176.600 -0.003 0.000 0.934 151 E CA 0.497 56.958 56.400 0.102 0.000 0.870 151 E CB 0.686 30.522 29.700 0.228 0.000 0.838 151 E HN 0.059 nan 8.360 nan 0.000 0.474 152 I N 1.608 122.188 120.570 0.016 0.000 2.439 152 I HA 0.219 4.389 4.170 -0.000 0.000 0.285 152 I C -1.084 175.052 176.117 0.032 0.000 1.021 152 I CA -0.852 60.446 61.300 -0.004 0.000 1.091 152 I CB 1.677 39.673 38.000 -0.006 0.000 1.242 152 I HN -0.059 nan 8.210 nan 0.000 0.439 153 D N 7.478 127.901 120.400 0.038 0.000 2.280 153 D HA 0.406 5.046 4.640 -0.000 0.000 0.243 153 D C -0.562 175.770 176.300 0.053 0.000 1.129 153 D CA -0.051 53.976 54.000 0.045 0.000 0.848 153 D CB 1.128 41.957 40.800 0.049 0.000 1.107 153 D HN 0.318 nan 8.370 nan 0.000 0.471 154 L N 3.267 124.522 121.223 0.054 0.000 2.379 154 L HA 0.493 4.833 4.340 -0.000 0.000 0.269 154 L C 0.487 177.386 176.870 0.048 0.000 1.084 154 L CA -0.482 54.393 54.840 0.058 0.000 0.802 154 L CB 1.128 43.227 42.059 0.066 0.000 1.175 154 L HN 0.296 nan 8.230 nan 0.000 0.448 155 K N 0.443 120.868 120.400 0.043 0.000 2.551 155 K HA 0.477 4.797 4.320 -0.000 0.000 0.269 155 K C -1.266 175.345 176.600 0.019 0.000 0.949 155 K CA -0.527 55.780 56.287 0.033 0.000 0.849 155 K CB 2.362 34.882 32.500 0.033 0.000 1.411 155 K HN 0.723 nan 8.250 nan 0.000 0.432 156 T N -1.511 113.053 114.554 0.016 0.000 2.924 156 T HA 0.355 4.704 4.350 -0.000 0.000 0.291 156 T C 0.125 174.827 174.700 0.004 0.000 1.045 156 T CA -0.740 61.363 62.100 0.005 0.000 1.015 156 T CB 1.455 70.333 68.868 0.017 0.000 1.103 156 T HN 0.438 nan 8.240 nan 0.000 0.496 157 D N 0.213 120.611 120.400 -0.004 0.000 2.305 157 D HA 0.150 4.790 4.640 -0.000 0.000 0.206 157 D C 0.682 176.984 176.300 0.003 0.000 0.974 157 D CA 0.890 54.889 54.000 -0.002 0.000 0.871 157 D CB 0.697 41.492 40.800 -0.008 0.000 0.947 157 D HN 0.691 nan 8.370 nan 0.000 0.516 158 T N -0.100 114.457 114.554 0.006 0.000 2.885 158 T HA 0.135 4.485 4.350 -0.000 0.000 0.322 158 T C -0.775 173.935 174.700 0.018 0.000 1.387 158 T CA -0.692 61.414 62.100 0.011 0.000 1.041 158 T CB 1.793 70.666 68.868 0.009 0.000 1.287 158 T HN -0.187 nan 8.240 nan 0.000 0.491 159 D N 1.375 121.785 120.400 0.018 0.000 2.348 159 D HA 0.043 4.683 4.640 -0.000 0.000 0.211 159 D C 0.318 176.630 176.300 0.020 0.000 0.998 159 D CA 0.198 54.211 54.000 0.022 0.000 0.873 159 D CB 0.157 40.968 40.800 0.018 0.000 0.925 159 D HN 0.321 nan 8.370 nan 0.000 0.524 160 Q N 1.231 121.041 119.800 0.017 0.000 2.296 160 Q HA 0.207 4.547 4.340 -0.000 0.000 0.263 160 Q C -0.187 175.827 176.000 0.023 0.000 1.026 160 Q CA -0.305 55.507 55.803 0.014 0.000 0.912 160 Q CB 1.729 30.474 28.738 0.011 0.000 1.198 160 Q HN 0.058 nan 8.270 nan 0.000 0.407 161 V N 3.154 123.081 119.914 0.022 0.000 2.585 161 V HA -0.083 4.037 4.120 -0.000 0.000 0.296 161 V C 0.650 176.761 176.094 0.029 0.000 1.035 161 V CA -0.257 62.065 62.300 0.036 0.000 1.084 161 V CB 0.677 32.505 31.823 0.008 0.000 0.953 161 V HN 0.619 nan 8.190 nan 0.000 0.483 162 D N 4.466 124.892 120.400 0.043 0.000 2.389 162 D HA 0.037 4.677 4.640 -0.000 0.000 0.263 162 D C 0.584 176.910 176.300 0.043 0.000 1.255 162 D CA 0.446 54.471 54.000 0.041 0.000 0.914 162 D CB 0.619 41.449 40.800 0.051 0.000 1.116 162 D HN 0.488 nan 8.370 nan 0.000 0.502 163 L N 2.792 124.038 121.223 0.038 0.000 2.693 163 L HA 0.012 4.351 4.340 -0.000 0.000 0.235 163 L C 2.116 179.039 176.870 0.088 0.000 1.127 163 L CA -0.010 54.862 54.840 0.053 0.000 0.914 163 L CB -0.004 42.053 42.059 -0.003 0.000 1.193 163 L HN 0.350 nan 8.230 nan 0.000 0.502 164 S N -1.918 113.824 115.700 0.070 0.000 2.500 164 S HA -0.075 4.395 4.470 -0.000 0.000 0.239 164 S C 1.478 176.130 174.600 0.087 0.000 0.989 164 S CA 0.917 59.160 58.200 0.072 0.000 0.951 164 S CB -0.092 63.143 63.200 0.058 0.000 0.759 164 S HN 0.288 nan 8.310 nan 0.000 0.523 165 S N -0.143 115.613 115.700 0.092 0.000 2.650 165 S HA 0.318 4.787 4.470 -0.000 0.000 0.240 165 S C -0.320 174.331 174.600 0.085 0.000 1.007 165 S CA -0.721 57.526 58.200 0.077 0.000 0.984 165 S CB -0.164 63.059 63.200 0.038 0.000 0.910 165 S HN 0.629 nan 8.310 nan 0.000 0.509 166 Y N 2.835 123.147 120.300 0.019 0.000 2.544 166 Y HA 0.152 4.702 4.550 -0.000 0.000 0.330 166 Y C 0.119 176.076 175.900 0.096 0.000 1.136 166 Y CA -0.947 57.177 58.100 0.039 0.000 1.417 166 Y CB 0.075 38.549 38.460 0.024 0.000 1.229 166 Y HN 0.295 nan 8.280 nan 0.000 0.532 167 Y N 6.507 126.439 120.300 -0.613 0.000 2.815 167 Y HA 0.089 4.639 4.550 -0.000 0.000 0.346 167 Y C 1.064 176.862 175.900 -0.170 0.000 1.267 167 Y CA -0.256 57.631 58.100 -0.355 0.000 1.604 167 Y CB 0.181 38.413 38.460 -0.380 0.000 1.218 167 Y HN 0.802 nan 8.280 nan 0.000 0.527 168 A N 3.688 126.348 122.820 -0.267 0.000 2.024 168 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 168 A C 1.846 179.153 177.584 -0.461 0.000 1.164 168 A CA 1.889 53.781 52.037 -0.242 0.000 0.643 168 A CB -0.391 18.539 19.000 -0.117 0.000 0.806 168 A HN 0.645 nan 8.150 nan 0.000 0.451 169 S N -0.286 114.762 115.700 -1.087 0.000 2.561 169 S HA 0.232 4.701 4.470 -0.000 0.000 0.245 169 S C 0.558 174.729 174.600 -0.714 0.000 1.001 169 S CA 0.161 57.888 58.200 -0.790 0.000 1.002 169 S CB -0.124 62.734 63.200 -0.570 0.000 0.805 169 S HN 0.581 nan 8.310 nan 0.000 0.458 170 S N 1.698 117.035 115.700 -0.605 0.000 2.569 170 S HA 0.094 4.564 4.470 -0.000 0.000 0.274 170 S C 1.351 175.921 174.600 -0.050 0.000 1.353 170 S CA -0.156 58.009 58.200 -0.059 0.000 1.023 170 S CB 0.454 63.693 63.200 0.065 0.000 0.876 170 S HN 0.203 nan 8.310 nan 0.000 0.540 171 K N 1.654 122.015 120.400 -0.066 0.000 2.362 171 K HA 0.001 4.321 4.320 -0.000 0.000 0.200 171 K C -0.539 175.706 176.600 -0.591 0.000 1.046 171 K CA 0.923 56.998 56.287 -0.353 0.000 0.952 171 K CB -0.227 31.966 32.500 -0.511 0.000 0.753 171 K HN 0.663 nan 8.250 nan 0.000 0.466 172 Y N 1.421 121.817 120.300 0.160 0.000 2.350 172 Y HA 0.172 4.722 4.550 -0.000 0.000 0.338 172 Y C -0.044 176.001 175.900 0.242 0.000 0.961 172 Y CA -1.511 56.719 58.100 0.216 0.000 1.100 172 Y CB 1.220 39.823 38.460 0.239 0.000 1.179 172 Y HN -0.014 nan 8.280 nan 0.000 0.454 173 E N 2.835 123.211 120.200 0.294 0.000 2.249 173 E HA 0.435 4.785 4.350 -0.000 0.000 0.280 173 E C -0.825 175.832 176.600 0.096 0.000 1.016 173 E CA -0.772 55.728 56.400 0.166 0.000 0.830 173 E CB 1.341 31.097 29.700 0.094 0.000 1.081 173 E HN 0.357 nan 8.360 nan 0.000 0.395 174 I N 4.357 124.835 120.570 -0.152 0.000 2.396 174 I HA -0.018 4.151 4.170 -0.000 0.000 0.289 174 I C 1.031 177.109 176.117 -0.065 0.000 1.056 174 I CA -0.051 61.142 61.300 -0.177 0.000 1.365 174 I CB 0.415 38.121 38.000 -0.490 0.000 1.407 174 I HN 0.813 nan 8.210 nan 0.000 0.509 175 L N 4.746 125.976 121.223 0.013 0.000 2.202 175 L HA 0.032 4.372 4.340 -0.000 0.000 0.205 175 L C 0.689 177.554 176.870 -0.009 0.000 1.083 175 L CA 0.612 55.455 54.840 0.006 0.000 0.790 175 L CB -0.166 41.905 42.059 0.020 0.000 0.942 175 L HN 0.811 nan 8.230 nan 0.000 0.452 176 S N -1.284 114.413 115.700 -0.006 0.000 2.565 176 S HA 0.746 5.216 4.470 -0.000 0.000 0.274 176 S C -1.108 173.483 174.600 -0.014 0.000 1.144 176 S CA -0.445 57.746 58.200 -0.014 0.000 0.849 176 S CB 2.101 65.299 63.200 -0.003 0.000 1.103 176 S HN 0.086 nan 8.310 nan 0.000 0.455 177 A N 1.706 124.509 122.820 -0.027 0.000 2.442 177 A HA 0.841 5.161 4.320 -0.000 0.000 0.284 177 A C -0.191 177.377 177.584 -0.026 0.000 1.058 177 A CA -0.242 51.774 52.037 -0.035 0.000 0.738 177 A CB 1.061 20.024 19.000 -0.062 0.000 1.242 177 A HN 1.806 nan 8.150 nan 0.000 0.421 178 T N -0.032 114.507 114.554 -0.025 0.000 2.908 178 T HA 0.747 5.096 4.350 -0.000 0.000 0.290 178 T C -0.689 174.001 174.700 -0.016 0.000 1.034 178 T CA -0.679 61.415 62.100 -0.010 0.000 1.010 178 T CB 1.598 70.465 68.868 -0.001 0.000 1.068 178 T HN 0.861 nan 8.240 nan 0.000 0.481 179 Q N 0.897 120.707 119.800 0.017 0.000 2.309 179 Q HA 0.588 4.928 4.340 -0.000 0.000 0.270 179 Q C -1.445 174.583 176.000 0.048 0.000 1.023 179 Q CA -0.906 54.925 55.803 0.046 0.000 0.758 179 Q CB 1.559 30.379 28.738 0.136 0.000 1.247 179 Q HN 0.659 nan 8.270 nan 0.000 0.455 180 T N 1.724 116.304 114.554 0.043 0.000 2.812 180 T HA 0.365 4.715 4.350 -0.000 0.000 0.282 180 T C -0.508 174.220 174.700 0.047 0.000 0.990 180 T CA -0.779 61.344 62.100 0.038 0.000 0.960 180 T CB 1.559 70.444 68.868 0.028 0.000 0.948 180 T HN 0.563 nan 8.240 nan 0.000 0.438 181 R N 2.764 123.290 120.500 0.045 0.000 2.421 181 R HA 0.177 4.517 4.340 -0.000 0.000 0.305 181 R C -0.332 175.993 176.300 0.043 0.000 1.039 181 R CA 0.102 56.230 56.100 0.047 0.000 1.003 181 R CB 0.347 30.671 30.300 0.041 0.000 0.959 181 R HN 0.629 nan 8.270 nan 0.000 0.427 182 Q N 2.269 122.098 119.800 0.049 0.000 2.248 182 Q HA 0.416 4.756 4.340 -0.000 0.000 0.263 182 Q C -1.012 175.013 176.000 0.042 0.000 1.007 182 Q CA -0.929 54.901 55.803 0.044 0.000 0.877 182 Q CB 2.719 31.487 28.738 0.050 0.000 1.315 182 Q HN 0.434 nan 8.270 nan 0.000 0.454 183 V N 1.770 121.704 119.914 0.033 0.000 2.313 183 V HA 0.201 4.321 4.120 -0.000 0.000 0.262 183 V C -0.503 175.604 176.094 0.022 0.000 1.011 183 V CA -0.784 61.535 62.300 0.031 0.000 0.858 183 V CB 0.682 32.529 31.823 0.040 0.000 1.104 183 V HN 0.666 nan 8.190 nan 0.000 0.456 184 Q N 1.503 121.281 119.800 -0.036 0.000 2.454 184 Q HA 0.216 4.556 4.340 -0.000 0.000 0.247 184 Q C 0.776 176.646 176.000 -0.217 0.000 1.028 184 Q CA 0.580 56.284 55.803 -0.165 0.000 0.910 184 Q CB 0.550 29.068 28.738 -0.367 0.000 1.276 184 Q HN 0.643 nan 8.270 nan 0.000 0.489 185 H N 1.779 120.647 119.070 -0.338 0.000 3.266 185 H HA 0.085 4.641 4.556 -0.000 0.000 0.246 185 H C -0.550 174.718 175.328 -0.100 0.000 0.998 185 H CA 0.319 56.245 56.048 -0.203 0.000 1.152 185 H CB 0.606 30.321 29.762 -0.078 0.000 1.466 185 H HN 0.630 nan 8.280 nan 0.000 0.481 186 Y N 0.332 120.619 120.300 -0.022 0.000 2.508 186 Y HA -0.262 4.288 4.550 -0.000 0.000 0.043 186 Y C 1.565 177.434 175.900 -0.052 0.000 1.703 186 Y CA 0.318 58.355 58.100 -0.104 0.000 1.418 186 Y CB -1.057 37.239 38.460 -0.275 0.000 2.063 186 Y HN 0.203 nan 8.280 nan 0.000 0.254 187 S N -1.355 114.407 115.700 0.104 0.000 2.540 187 S HA 0.035 4.505 4.470 -0.000 0.000 0.218 187 S C 1.510 176.126 174.600 0.026 0.000 0.977 187 S CA 0.319 58.552 58.200 0.055 0.000 0.918 187 S CB -0.580 62.637 63.200 0.028 0.000 0.806 187 S HN 0.898 nan 8.310 nan 0.000 0.496 188 C N 0.873 120.176 119.300 0.006 0.000 2.489 188 C HA 0.349 4.809 4.460 -0.000 0.000 0.279 188 C C 1.311 176.320 174.990 0.032 0.000 1.266 188 C CA -0.454 58.563 59.018 -0.002 0.000 1.707 188 C CB -1.717 26.003 27.740 -0.033 0.000 2.059 188 C HN 0.632 nan 8.230 nan 0.000 0.481 189 C N 1.392 120.724 119.300 0.053 0.000 2.529 189 C HA 0.566 5.026 4.460 -0.000 0.000 0.329 189 C C -1.018 174.005 174.990 0.054 0.000 1.194 189 C CA -0.689 58.371 59.018 0.070 0.000 1.779 189 C CB 1.153 28.969 27.740 0.125 0.000 2.322 189 C HN 0.448 nan 8.230 nan 0.000 0.500 190 P HA 0.019 nan 4.420 nan 0.000 0.245 190 P C -0.083 177.203 177.300 -0.023 0.000 1.206 190 P CA 0.839 63.996 63.100 0.095 0.000 0.781 190 P CB 0.287 32.086 31.700 0.165 0.000 0.994 191 E N 2.613 122.718 120.200 -0.157 0.000 2.249 191 E HA 0.315 4.665 4.350 -0.000 0.000 0.280 191 E C -2.362 173.851 176.600 -0.645 0.000 1.016 191 E CA -2.589 53.490 56.400 -0.535 0.000 0.830 191 E CB 0.502 29.994 29.700 -0.346 0.000 1.081 191 E HN 0.207 nan 8.360 nan 0.000 0.395 192 P HA 0.097 nan 4.420 nan 0.000 0.278 192 P C -1.291 175.786 177.300 -0.373 0.000 1.238 192 P CA -0.143 62.590 63.100 -0.612 0.000 0.794 192 P CB 0.437 31.945 31.700 -0.319 0.000 0.955 193 Y N 1.373 121.420 120.300 -0.421 0.000 2.377 193 Y HA 0.484 5.033 4.550 -0.000 0.000 0.339 193 Y C 0.611 176.425 175.900 -0.144 0.000 1.011 193 Y CA -0.546 57.383 58.100 -0.284 0.000 1.093 193 Y CB 1.484 39.713 38.460 -0.386 0.000 1.201 193 Y HN 0.143 nan 8.280 nan 0.000 0.455 194 I N 4.810 125.416 120.570 0.059 0.000 2.439 194 I HA 0.321 4.491 4.170 -0.000 0.000 0.285 194 I C -1.112 175.082 176.117 0.127 0.000 1.021 194 I CA -0.748 60.594 61.300 0.070 0.000 1.091 194 I CB 1.493 39.513 38.000 0.033 0.000 1.242 194 I HN 0.575 nan 8.210 nan 0.000 0.439 195 D N 5.877 126.346 120.400 0.114 0.000 2.493 195 D HA 0.518 5.158 4.640 -0.000 0.000 0.239 195 D C -1.066 175.277 176.300 0.072 0.000 1.049 195 D CA -0.630 53.419 54.000 0.081 0.000 1.008 195 D CB 2.671 43.501 40.800 0.050 0.000 1.398 195 D HN 0.139 nan 8.370 nan 0.000 0.513 196 V N 1.381 121.347 119.914 0.086 0.000 2.378 196 V HA 0.263 4.383 4.120 -0.000 0.000 0.288 196 V C -0.263 175.902 176.094 0.118 0.000 1.016 196 V CA -0.858 61.513 62.300 0.118 0.000 0.840 196 V CB 0.926 32.853 31.823 0.174 0.000 0.994 196 V HN 0.557 nan 8.190 nan 0.000 0.431 197 N N 4.203 122.943 118.700 0.066 0.000 2.420 197 N HA 0.275 5.015 4.740 -0.000 0.000 0.249 197 N C -0.781 174.723 175.510 -0.010 0.000 1.033 197 N CA -0.380 52.686 53.050 0.027 0.000 0.944 197 N CB 1.140 39.642 38.487 0.025 0.000 1.113 197 N HN 0.587 nan 8.380 nan 0.000 0.502 198 L N 5.513 126.692 121.223 -0.074 0.000 2.295 198 L HA 0.412 4.752 4.340 -0.000 0.000 0.288 198 L C -1.141 175.644 176.870 -0.143 0.000 1.079 198 L CA -0.336 54.381 54.840 -0.205 0.000 0.830 198 L CB 0.484 42.267 42.059 -0.460 0.000 1.200 198 L HN 0.238 nan 8.230 nan 0.000 0.438 199 V N 6.095 125.962 119.914 -0.079 0.000 2.398 199 V HA 0.516 4.635 4.120 -0.000 0.000 0.286 199 V C -0.249 175.842 176.094 -0.005 0.000 1.026 199 V CA -0.609 61.679 62.300 -0.020 0.000 0.868 199 V CB 1.685 33.510 31.823 0.003 0.000 0.982 199 V HN 0.475 nan 8.190 nan 0.000 0.443 200 V N 5.116 125.065 119.914 0.058 0.000 2.531 200 V HA 0.468 4.588 4.120 -0.000 0.000 0.301 200 V C -0.154 176.075 176.094 0.226 0.000 1.034 200 V CA -0.876 61.489 62.300 0.108 0.000 0.865 200 V CB 1.912 33.789 31.823 0.091 0.000 0.995 200 V HN 0.832 nan 8.190 nan 0.000 0.424 201 K N 5.426 125.926 120.400 0.167 0.000 2.235 201 K HA 0.736 5.056 4.320 -0.000 0.000 0.266 201 K C -1.279 175.453 176.600 0.219 0.000 0.980 201 K CA -0.403 55.962 56.287 0.130 0.000 0.849 201 K CB 1.222 33.743 32.500 0.035 0.000 1.098 201 K HN 0.624 nan 8.250 nan 0.000 0.445 202 F N 1.196 121.142 119.950 -0.007 0.000 2.685 202 F HA 0.641 5.168 4.527 -0.000 0.000 0.315 202 F C -1.221 174.610 175.800 0.052 0.000 1.126 202 F CA -1.262 56.747 58.000 0.015 0.000 0.950 202 F CB 1.111 40.125 39.000 0.022 0.000 1.360 202 F HN 0.500 nan 8.300 nan 0.000 0.469 203 R N 0.139 120.792 120.500 0.256 0.000 2.781 203 R HA 0.500 4.840 4.340 -0.000 0.000 0.269 203 R C -1.555 174.974 176.300 0.382 0.000 1.025 203 R CA -1.020 55.192 56.100 0.186 0.000 0.914 203 R CB 1.804 32.148 30.300 0.073 0.000 1.236 203 R HN 0.816 nan 8.270 nan 0.000 0.465 204 E N 1.330 121.713 120.200 0.305 0.000 2.408 204 E HA 0.172 4.522 4.350 -0.000 0.000 0.259 204 E C -0.455 176.171 176.600 0.043 0.000 1.110 204 E CA 0.080 56.577 56.400 0.161 0.000 0.929 204 E CB 0.589 30.346 29.700 0.094 0.000 0.971 204 E HN 0.471 nan 8.360 nan 0.000 0.438 205 R N 0.000 120.462 120.500 -0.064 0.000 2.786 205 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 205 R CA 0.000 56.072 56.100 -0.046 0.000 0.921 205 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535