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 2wzy_1_H DATA FIRST_RESID -2 DATA SEQUENCE DKLHSQANLM RLKSDLFNRS PMYPGPTKDD PLTVTLGFTL QDIVKADSST DATA SEQUENCE NEVDLVYYEQ QRWKLNSLMW DPNEYGNITD FRTSAADIWT PDITAYSSTR DATA SEQUENCE PVQVLSPQIA VVTHDGSVMF IPAQRLSFMc DPTGVDSEEG ATcAVKFGSW DATA SEQUENCE VYSGFEIDLK TDTDQVDLSS YYASSKYEIL SATQTRQVQH YSCCPEPYID DATA SEQUENCE VNLVVKFRER R 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 -2 D HA 0.000 nan 4.640 nan 0.000 0.175 -2 D C 0.000 176.325 176.300 0.042 0.000 2.045 -2 D CA 0.000 54.020 54.000 0.033 0.000 0.868 -2 D CB 0.000 40.823 40.800 0.039 0.000 0.688 -1 K N 0.804 121.212 120.400 0.013 0.000 2.372 -1 K HA 0.285 4.605 4.320 0.000 0.000 0.200 -1 K C 1.266 177.862 176.600 -0.007 0.000 1.022 -1 K CA -0.238 56.059 56.287 0.017 0.000 1.125 -1 K CB 0.449 32.956 32.500 0.012 0.000 0.855 -1 K HN 0.238 nan 8.250 nan 0.000 0.524 0 L N 1.174 122.365 121.223 -0.055 0.000 2.141 0 L HA -0.090 4.250 4.340 0.000 0.000 0.209 0 L C 2.201 179.001 176.870 -0.117 0.000 1.094 0 L CA 1.578 56.349 54.840 -0.116 0.000 0.763 0 L CB -1.677 40.263 42.059 -0.199 0.000 0.908 0 L HN 0.370 nan 8.230 nan 0.000 0.437 1 H N 0.034 119.099 119.070 -0.008 0.000 2.363 1 H HA -0.023 4.533 4.556 0.000 0.000 0.301 1 H C 2.444 177.767 175.328 -0.008 0.000 1.074 1 H CA 1.623 57.665 56.048 -0.009 0.000 1.354 1 H CB 0.075 29.833 29.762 -0.008 0.000 1.397 1 H HN 0.399 nan 8.280 nan 0.000 0.516 2 S N 0.507 116.276 115.700 0.115 0.000 2.402 2 S HA -0.135 4.335 4.470 0.000 0.000 0.229 2 S C 1.974 176.591 174.600 0.029 0.000 1.021 2 S CA 0.784 59.023 58.200 0.064 0.000 0.974 2 S CB -0.180 63.051 63.200 0.052 0.000 0.800 2 S HN 0.398 nan 8.310 nan 0.000 0.484 3 Q N 1.058 120.866 119.800 0.014 0.000 2.079 3 Q HA 0.037 4.377 4.340 0.000 0.000 0.200 3 Q C 2.614 178.601 176.000 -0.021 0.000 0.974 3 Q CA 1.380 57.175 55.803 -0.012 0.000 0.840 3 Q CB -0.518 28.208 28.738 -0.020 0.000 0.898 3 Q HN 0.778 nan 8.270 nan 0.000 0.430 4 A N 1.382 124.202 122.820 -0.000 0.000 1.902 4 A HA -0.206 4.114 4.320 0.000 0.000 0.217 4 A C 1.777 179.365 177.584 0.008 0.000 1.181 4 A CA 1.438 53.478 52.037 0.006 0.000 0.623 4 A CB -0.458 18.567 19.000 0.042 0.000 0.818 4 A HN 0.299 nan 8.150 nan 0.000 0.443 5 N N -0.303 118.415 118.700 0.030 0.000 2.120 5 N HA -0.131 4.609 4.740 0.000 0.000 0.188 5 N C 1.628 177.117 175.510 -0.034 0.000 1.024 5 N CA 1.482 54.558 53.050 0.043 0.000 0.852 5 N CB -0.457 38.070 38.487 0.067 0.000 1.003 5 N HN 0.424 nan 8.380 nan 0.000 0.424 6 L N 1.059 122.227 121.223 -0.092 0.000 2.056 6 L HA 0.007 4.347 4.340 0.000 0.000 0.207 6 L C 2.195 178.905 176.870 -0.267 0.000 1.078 6 L CA 1.311 56.023 54.840 -0.213 0.000 0.749 6 L CB -0.449 41.520 42.059 -0.150 0.000 0.901 6 L HN 0.088 nan 8.230 nan 0.000 0.433 7 M N -1.194 118.310 119.600 -0.161 0.000 2.086 7 M HA -0.234 4.246 4.480 0.000 0.000 0.261 7 M C 2.491 178.694 176.300 -0.162 0.000 1.067 7 M CA 1.806 57.015 55.300 -0.151 0.000 1.116 7 M CB -0.390 32.159 32.600 -0.084 0.000 1.348 7 M HN 0.176 nan 8.290 nan 0.000 0.407 8 R N 0.359 120.799 120.500 -0.100 0.000 2.081 8 R HA -0.178 4.162 4.340 0.000 0.000 0.235 8 R C 2.154 178.381 176.300 -0.121 0.000 1.131 8 R CA 1.406 57.480 56.100 -0.043 0.000 0.960 8 R CB -0.371 29.966 30.300 0.061 0.000 0.856 8 R HN 0.242 nan 8.270 nan 0.000 0.436 9 L N 1.621 122.653 121.223 -0.319 0.000 1.970 9 L HA -0.203 4.137 4.340 0.000 0.000 0.212 9 L C 1.875 178.255 176.870 -0.816 0.000 1.071 9 L CA 1.940 56.270 54.840 -0.849 0.000 0.751 9 L CB -0.461 40.854 42.059 -1.240 0.000 0.889 9 L HN 0.043 nan 8.230 nan 0.000 0.432 10 K N -0.827 119.063 120.400 -0.850 0.000 2.089 10 K HA -0.229 4.091 4.320 0.000 0.000 0.210 10 K C 2.345 178.593 176.600 -0.587 0.000 1.048 10 K CA 1.777 57.512 56.287 -0.920 0.000 0.926 10 K CB -0.480 31.603 32.500 -0.695 0.000 0.714 10 K HN 0.519 nan 8.250 nan 0.000 0.448 11 S N 1.272 116.773 115.700 -0.332 0.000 2.348 11 S HA -0.174 4.296 4.470 0.000 0.000 0.221 11 S C 1.555 176.080 174.600 -0.125 0.000 1.033 11 S CA 1.617 59.725 58.200 -0.154 0.000 1.010 11 S CB -0.261 62.884 63.200 -0.091 0.000 0.891 11 S HN 0.172 nan 8.310 nan 0.000 0.442 12 D N 1.192 121.505 120.400 -0.146 0.000 2.158 12 D HA -0.081 4.559 4.640 0.000 0.000 0.197 12 D C 1.889 178.147 176.300 -0.069 0.000 0.995 12 D CA 1.213 55.173 54.000 -0.066 0.000 0.846 12 D CB -0.319 40.481 40.800 0.000 0.000 0.941 12 D HN 0.443 nan 8.370 nan 0.000 0.456 13 L N -1.287 119.813 121.223 -0.204 0.000 2.209 13 L HA 0.054 4.394 4.340 0.000 0.000 0.207 13 L C 2.189 179.137 176.870 0.130 0.000 1.094 13 L CA 0.509 55.278 54.840 -0.119 0.000 0.790 13 L CB -0.220 41.650 42.059 -0.316 0.000 0.932 13 L HN -0.000 nan 8.230 nan 0.000 0.447 14 F N -0.532 119.406 119.950 -0.020 0.000 2.505 14 F HA 0.070 4.597 4.527 -0.000 0.000 0.289 14 F C 1.982 177.788 175.800 0.011 0.000 1.101 14 F CA -0.179 57.826 58.000 0.008 0.000 1.446 14 F CB 0.218 39.212 39.000 -0.011 0.000 1.123 14 F HN 0.122 nan 8.300 nan 0.000 0.564 15 N N 0.038 118.839 118.700 0.169 0.000 2.510 15 N HA 0.039 4.779 4.740 0.000 0.000 0.186 15 N C 1.495 177.049 175.510 0.072 0.000 1.051 15 N CA 0.425 53.535 53.050 0.101 0.000 0.877 15 N CB -0.140 38.386 38.487 0.065 0.000 1.183 15 N HN 0.116 nan 8.380 nan 0.000 0.443 16 R N -0.143 120.393 120.500 0.062 0.000 2.265 16 R HA 0.305 4.645 4.340 0.000 0.000 0.194 16 R C -0.067 176.271 176.300 0.063 0.000 0.931 16 R CA 0.209 56.340 56.100 0.051 0.000 1.032 16 R CB 0.421 30.744 30.300 0.038 0.000 0.980 16 R HN -0.095 nan 8.270 nan 0.000 0.497 17 S N 0.858 116.607 115.700 0.082 0.000 2.537 17 S HA 0.486 4.956 4.470 0.000 0.000 0.301 17 S C -2.624 172.040 174.600 0.107 0.000 1.092 17 S CA -1.656 56.599 58.200 0.093 0.000 1.048 17 S CB 1.624 64.887 63.200 0.104 0.000 1.053 17 S HN 0.074 nan 8.310 nan 0.000 0.501 18 P HA 0.096 nan 4.420 nan 0.000 0.268 18 P C -0.411 176.965 177.300 0.126 0.000 1.204 18 P CA -0.225 62.931 63.100 0.093 0.000 0.768 18 P CB 0.306 32.049 31.700 0.072 0.000 0.842 19 M N 2.232 121.909 119.600 0.128 0.000 2.157 19 M HA 0.083 4.563 4.480 0.000 0.000 0.304 19 M C 0.315 176.723 176.300 0.180 0.000 1.171 19 M CA -0.471 54.930 55.300 0.169 0.000 1.157 19 M CB -0.502 32.175 32.600 0.128 0.000 1.403 19 M HN 0.358 nan 8.290 nan 0.000 0.473 20 Y N 4.392 124.737 120.300 0.074 0.000 2.480 20 Y HA 0.192 4.742 4.550 0.000 0.000 0.341 20 Y C -1.356 174.513 175.900 -0.052 0.000 1.031 20 Y CA -1.822 56.276 58.100 -0.004 0.000 1.295 20 Y CB 0.216 38.671 38.460 -0.008 0.000 1.162 20 Y HN 0.394 nan 8.280 nan 0.000 0.523 21 P HA 0.232 nan 4.420 nan 0.000 0.249 21 P C 0.076 177.003 177.300 -0.623 0.000 1.229 21 P CA 1.068 63.946 63.100 -0.371 0.000 0.788 21 P CB 0.206 31.774 31.700 -0.221 0.000 1.072 22 G N 1.051 108.934 108.800 -1.528 0.000 2.555 22 G HA2 -0.036 3.924 3.960 0.000 0.000 0.686 22 G HA3 -0.036 3.924 3.960 0.000 0.000 0.686 22 G C -3.317 170.931 174.900 -1.087 0.000 1.275 22 G CA -0.851 43.344 45.100 -1.508 0.000 0.871 22 G HN 0.017 nan 8.290 nan 0.000 0.603 23 P HA 0.517 nan 4.420 nan 0.000 0.276 23 P C 0.267 177.423 177.300 -0.240 0.000 1.244 23 P CA 0.348 63.196 63.100 -0.419 0.000 0.801 23 P CB 1.404 32.818 31.700 -0.477 0.000 1.006 24 T N -2.624 111.860 114.554 -0.118 0.000 2.831 24 T HA 0.379 4.729 4.350 0.000 0.000 0.287 24 T C 1.065 175.760 174.700 -0.008 0.000 1.070 24 T CA -0.846 61.237 62.100 -0.028 0.000 1.010 24 T CB 1.351 70.205 68.868 -0.024 0.000 1.264 24 T HN 0.193 nan 8.240 nan 0.000 0.532 25 K N 0.113 120.525 120.400 0.020 0.000 2.147 25 K HA -0.073 4.247 4.320 0.000 0.000 0.205 25 K C 1.282 177.863 176.600 -0.031 0.000 1.049 25 K CA 1.467 57.758 56.287 0.008 0.000 0.936 25 K CB -0.106 32.403 32.500 0.014 0.000 0.722 25 K HN 0.531 nan 8.250 nan 0.000 0.446 26 D N 0.611 120.995 120.400 -0.025 0.000 2.249 26 D HA -0.078 4.562 4.640 0.000 0.000 0.205 26 D C 0.047 176.331 176.300 -0.026 0.000 0.962 26 D CA 1.032 55.014 54.000 -0.030 0.000 0.860 26 D CB 0.161 40.948 40.800 -0.022 0.000 0.955 26 D HN 0.140 nan 8.370 nan 0.000 0.505 27 D N 0.583 120.969 120.400 -0.023 0.000 2.513 27 D HA 0.157 4.797 4.640 0.000 0.000 0.295 27 D C -2.560 173.726 176.300 -0.023 0.000 1.202 27 D CA -1.861 52.131 54.000 -0.014 0.000 0.849 27 D CB 1.415 42.218 40.800 0.004 0.000 1.116 27 D HN -0.123 nan 8.370 nan 0.000 0.502 28 P HA 0.253 nan 4.420 nan 0.000 0.274 28 P C -0.950 176.333 177.300 -0.029 0.000 1.256 28 P CA -0.750 62.333 63.100 -0.028 0.000 0.795 28 P CB 1.255 32.955 31.700 -0.001 0.000 1.038 29 L N 0.304 121.504 121.223 -0.038 0.000 2.409 29 L HA 0.407 4.747 4.340 0.000 0.000 0.272 29 L C -0.651 176.236 176.870 0.028 0.000 0.980 29 L CA -0.098 54.731 54.840 -0.019 0.000 0.826 29 L CB 1.715 43.730 42.059 -0.074 0.000 1.268 29 L HN 0.220 nan 8.230 nan 0.000 0.407 30 T N 4.455 119.044 114.554 0.057 0.000 2.723 30 T HA 0.494 4.844 4.350 0.000 0.000 0.297 30 T C -0.318 174.463 174.700 0.135 0.000 0.925 30 T CA -0.241 61.907 62.100 0.079 0.000 1.030 30 T CB 0.622 69.526 68.868 0.060 0.000 0.905 30 T HN 0.338 nan 8.240 nan 0.000 0.502 31 V N 4.599 124.593 119.914 0.135 0.000 2.370 31 V HA 0.365 4.485 4.120 0.000 0.000 0.283 31 V C 0.503 176.677 176.094 0.133 0.000 1.023 31 V CA -0.788 61.623 62.300 0.185 0.000 0.857 31 V CB 1.609 33.525 31.823 0.154 0.000 0.985 31 V HN 0.890 nan 8.190 nan 0.000 0.443 32 T N 6.548 121.185 114.554 0.138 0.000 2.799 32 T HA 0.645 4.995 4.350 0.000 0.000 0.286 32 T C -0.556 174.164 174.700 0.034 0.000 0.973 32 T CA -0.211 61.930 62.100 0.069 0.000 1.035 32 T CB 1.304 70.200 68.868 0.046 0.000 0.932 32 T HN 0.385 nan 8.240 nan 0.000 0.469 33 L N 2.628 123.835 121.223 -0.027 0.000 2.381 33 L HA 0.899 5.239 4.340 0.000 0.000 0.268 33 L C -0.110 176.641 176.870 -0.198 0.000 0.997 33 L CA 0.051 54.804 54.840 -0.145 0.000 0.818 33 L CB 1.802 43.770 42.059 -0.152 0.000 1.310 33 L HN 0.818 nan 8.230 nan 0.000 0.416 34 G N 2.174 110.750 108.800 -0.374 0.000 2.677 34 G HA2 0.610 4.570 3.960 0.000 0.000 0.291 34 G HA3 0.610 4.570 3.960 0.000 0.000 0.291 34 G C -2.132 172.432 174.900 -0.559 0.000 1.435 34 G CA -0.444 44.473 45.100 -0.304 0.000 0.826 34 G HN 0.313 nan 8.290 nan 0.000 0.491 35 F N -0.126 119.756 119.950 -0.114 0.000 2.551 35 F HA 0.618 5.145 4.527 -0.000 0.000 0.316 35 F C 0.305 176.077 175.800 -0.046 0.000 1.089 35 F CA -0.617 57.310 58.000 -0.121 0.000 0.915 35 F CB 3.153 41.998 39.000 -0.257 0.000 1.186 35 F HN 0.265 nan 8.300 nan 0.000 0.456 36 T N 4.438 119.108 114.554 0.193 0.000 2.842 36 T HA 0.335 4.685 4.350 0.000 0.000 0.308 36 T C -0.893 173.837 174.700 0.050 0.000 1.041 36 T CA -0.369 61.781 62.100 0.083 0.000 0.964 36 T CB 0.463 69.355 68.868 0.039 0.000 0.972 36 T HN 0.312 nan 8.240 nan 0.000 0.460 37 L N 4.134 125.407 121.223 0.083 0.000 2.315 37 L HA 0.340 4.680 4.340 0.000 0.000 0.283 37 L C 1.189 178.144 176.870 0.143 0.000 1.089 37 L CA 0.530 55.451 54.840 0.136 0.000 0.833 37 L CB 0.889 43.036 42.059 0.147 0.000 1.170 37 L HN 0.683 nan 8.230 nan 0.000 0.442 38 Q N 2.033 121.833 119.800 0.001 0.000 2.390 38 Q HA 0.133 4.473 4.340 0.000 0.000 0.216 38 Q C -0.580 175.216 176.000 -0.340 0.000 0.916 38 Q CA 0.337 56.039 55.803 -0.169 0.000 0.911 38 Q CB 0.714 29.261 28.738 -0.319 0.000 1.035 38 Q HN 0.773 nan 8.270 nan 0.000 0.541 39 D N -0.813 119.496 120.400 -0.152 0.000 2.836 39 D HA 0.279 4.919 4.640 0.000 0.000 0.215 39 D C -1.537 174.829 176.300 0.110 0.000 1.255 39 D CA -0.423 53.470 54.000 -0.177 0.000 0.822 39 D CB 1.517 42.249 40.800 -0.114 0.000 1.656 39 D HN 0.108 nan 8.370 nan 0.000 0.511 40 I N 4.060 124.767 120.570 0.230 0.000 2.291 40 I HA 0.149 4.319 4.170 0.000 0.000 0.290 40 I C 1.406 177.645 176.117 0.203 0.000 1.050 40 I CA -0.542 60.828 61.300 0.118 0.000 1.245 40 I CB 1.446 39.388 38.000 -0.096 0.000 1.405 40 I HN 0.282 nan 8.210 nan 0.000 0.478 41 V N 5.212 125.200 119.914 0.124 0.000 2.302 41 V HA -0.055 4.065 4.120 0.000 0.000 0.243 41 V C 0.854 177.072 176.094 0.207 0.000 1.036 41 V CA 1.354 63.740 62.300 0.143 0.000 1.020 41 V CB -0.328 31.540 31.823 0.074 0.000 0.657 41 V HN 0.695 nan 8.190 nan 0.000 0.453 42 K N -0.397 120.081 120.400 0.130 0.000 2.498 42 K HA 0.659 4.979 4.320 0.000 0.000 0.254 42 K C -1.646 174.957 176.600 0.005 0.000 0.933 42 K CA -0.378 55.990 56.287 0.134 0.000 0.806 42 K CB 2.199 34.745 32.500 0.077 0.000 1.301 42 K HN 0.167 nan 8.250 nan 0.000 0.432 43 A N 3.364 126.215 122.820 0.051 0.000 2.409 43 A HA 0.264 4.584 4.320 0.000 0.000 0.300 43 A C -1.343 176.261 177.584 0.033 0.000 1.273 43 A CA -0.618 51.399 52.037 -0.033 0.000 0.774 43 A CB 0.830 19.774 19.000 -0.092 0.000 1.144 43 A HN 0.684 nan 8.150 nan 0.000 0.472 44 D N 2.754 123.147 120.400 -0.011 0.000 2.411 44 D HA 0.202 4.842 4.640 0.000 0.000 0.225 44 D C 1.309 177.605 176.300 -0.007 0.000 1.156 44 D CA 0.456 54.457 54.000 0.001 0.000 0.874 44 D CB 1.053 41.846 40.800 -0.013 0.000 1.034 44 D HN 0.468 nan 8.370 nan 0.000 0.502 45 S N 1.214 116.921 115.700 0.011 0.000 2.603 45 S HA -0.107 4.363 4.470 0.000 0.000 0.220 45 S C 1.678 176.277 174.600 -0.001 0.000 0.967 45 S CA 0.551 58.753 58.200 0.004 0.000 0.920 45 S CB -0.019 63.191 63.200 0.015 0.000 0.773 45 S HN 0.328 nan 8.310 nan 0.000 0.529 46 S N 1.465 117.165 115.700 0.000 0.000 2.478 46 S HA -0.003 4.467 4.470 0.000 0.000 0.222 46 S C 1.645 176.241 174.600 -0.007 0.000 1.008 46 S CA 0.756 58.955 58.200 -0.001 0.000 0.928 46 S CB -0.591 62.611 63.200 0.003 0.000 0.781 46 S HN 0.713 nan 8.310 nan 0.000 0.518 47 T N -2.384 112.161 114.554 -0.014 0.000 3.043 47 T HA 0.301 4.651 4.350 0.000 0.000 0.272 47 T C 0.086 174.767 174.700 -0.032 0.000 0.990 47 T CA -0.123 61.966 62.100 -0.019 0.000 0.897 47 T CB -0.448 68.408 68.868 -0.019 0.000 1.111 47 T HN 0.214 nan 8.240 nan 0.000 0.529 48 N N 2.086 120.762 118.700 -0.039 0.000 2.727 48 N HA -0.125 4.615 4.740 0.000 0.000 0.251 48 N C -0.992 174.455 175.510 -0.106 0.000 1.040 48 N CA 0.862 53.876 53.050 -0.060 0.000 0.712 48 N CB -1.303 37.158 38.487 -0.044 0.000 0.912 48 N HN 0.773 nan 8.380 nan 0.000 0.545 49 E N -0.840 119.286 120.200 -0.123 0.000 2.238 49 E HA 0.689 5.039 4.350 0.000 0.000 0.267 49 E C -0.577 175.875 176.600 -0.247 0.000 0.887 49 E CA -0.903 55.380 56.400 -0.195 0.000 0.769 49 E CB 2.398 32.029 29.700 -0.115 0.000 1.187 49 E HN -0.040 nan 8.360 nan 0.000 0.416 50 V N 2.233 121.879 119.914 -0.447 0.000 2.735 50 V HA 0.291 4.411 4.120 0.000 0.000 0.310 50 V C -1.124 174.813 176.094 -0.262 0.000 1.061 50 V CA -0.898 61.158 62.300 -0.406 0.000 0.913 50 V CB 2.165 33.663 31.823 -0.542 0.000 1.005 50 V HN 0.642 nan 8.190 nan 0.000 0.428 51 D N 4.355 124.697 120.400 -0.098 0.000 2.303 51 D HA 0.625 5.265 4.640 0.000 0.000 0.236 51 D C -0.625 175.727 176.300 0.086 0.000 1.068 51 D CA -0.011 54.010 54.000 0.036 0.000 0.830 51 D CB 1.690 42.508 40.800 0.030 0.000 1.109 51 D HN 0.278 nan 8.370 nan 0.000 0.496 52 L N 1.261 122.606 121.223 0.204 0.000 2.346 52 L HA 0.599 4.939 4.340 0.000 0.000 0.274 52 L C -0.379 176.606 176.870 0.191 0.000 1.007 52 L CA -1.267 53.708 54.840 0.224 0.000 0.818 52 L CB 2.061 44.323 42.059 0.339 0.000 1.284 52 L HN -0.037 nan 8.230 nan 0.000 0.424 53 V N 2.813 122.800 119.914 0.121 0.000 2.435 53 V HA 0.529 4.649 4.120 0.000 0.000 0.290 53 V C -0.875 175.266 176.094 0.079 0.000 1.030 53 V CA -0.452 61.856 62.300 0.014 0.000 0.881 53 V CB 1.227 33.034 31.823 -0.027 0.000 0.983 53 V HN 0.696 nan 8.190 nan 0.000 0.445 54 Y N 2.612 122.938 120.300 0.043 0.000 2.638 54 Y HA 0.709 5.259 4.550 0.000 0.000 0.335 54 Y C -1.614 174.389 175.900 0.172 0.000 1.155 54 Y CA -1.810 56.301 58.100 0.020 0.000 1.046 54 Y CB 1.328 39.845 38.460 0.094 0.000 1.303 54 Y HN 0.488 nan 8.280 nan 0.000 0.460 55 Y N 1.009 121.452 120.300 0.238 0.000 2.328 55 Y HA 0.355 4.905 4.550 0.000 0.000 0.337 55 Y C -0.052 175.922 175.900 0.124 0.000 1.008 55 Y CA -1.030 57.119 58.100 0.081 0.000 1.129 55 Y CB 1.881 40.344 38.460 0.006 0.000 1.185 55 Y HN 0.655 nan 8.280 nan 0.000 0.476 56 E N 4.360 124.644 120.200 0.140 0.000 2.070 56 E HA 0.075 4.425 4.350 0.000 0.000 0.261 56 E C -0.950 175.490 176.600 -0.266 0.000 0.926 56 E CA -0.546 55.747 56.400 -0.179 0.000 0.760 56 E CB 0.807 30.461 29.700 -0.077 0.000 1.133 56 E HN 0.636 nan 8.360 nan 0.000 0.420 57 Q N 3.758 123.387 119.800 -0.285 0.000 2.295 57 Q HA 0.099 4.439 4.340 0.000 0.000 0.259 57 Q C -0.938 174.972 176.000 -0.149 0.000 0.976 57 Q CA 0.080 55.776 55.803 -0.178 0.000 0.923 57 Q CB 0.786 29.451 28.738 -0.121 0.000 1.185 57 Q HN 0.540 nan 8.270 nan 0.000 0.410 58 Q N 3.612 123.406 119.800 -0.011 0.000 2.330 58 Q HA 0.471 4.811 4.340 0.000 0.000 0.269 58 Q C -1.177 174.988 176.000 0.274 0.000 1.022 58 Q CA -0.544 55.371 55.803 0.186 0.000 0.796 58 Q CB 2.553 31.509 28.738 0.363 0.000 1.271 58 Q HN 0.448 nan 8.270 nan 0.000 0.450 59 R N 2.837 123.502 120.500 0.275 0.000 2.575 59 R HA 0.605 4.945 4.340 0.000 0.000 0.293 59 R C -1.951 174.550 176.300 0.334 0.000 0.983 59 R CA -0.446 55.731 56.100 0.129 0.000 0.887 59 R CB 1.339 31.634 30.300 -0.007 0.000 1.184 59 R HN 0.743 nan 8.270 nan 0.000 0.445 60 W N 2.515 123.836 121.300 0.034 0.000 3.075 60 W HA 0.538 5.198 4.660 -0.000 0.000 0.334 60 W C -1.882 174.623 176.519 -0.023 0.000 1.243 60 W CA -1.042 56.318 57.345 0.026 0.000 1.170 60 W CB 1.024 30.542 29.460 0.097 0.000 1.452 60 W HN 0.306 nan 8.180 nan 0.000 0.572 61 K N 2.165 122.618 120.400 0.087 0.000 2.378 61 K HA 0.684 5.004 4.320 0.000 0.000 0.252 61 K C -1.773 174.803 176.600 -0.040 0.000 0.931 61 K CA -0.721 55.529 56.287 -0.061 0.000 0.794 61 K CB 1.582 34.035 32.500 -0.078 0.000 1.181 61 K HN 0.782 nan 8.250 nan 0.000 0.425 62 L N 3.802 124.966 121.223 -0.098 0.000 2.385 62 L HA 0.342 4.682 4.340 0.000 0.000 0.273 62 L C 1.162 177.975 176.870 -0.095 0.000 0.990 62 L CA -0.858 53.886 54.840 -0.160 0.000 0.821 62 L CB 1.880 43.781 42.059 -0.263 0.000 1.279 62 L HN 0.717 nan 8.230 nan 0.000 0.412 63 N N 0.728 119.381 118.700 -0.079 0.000 2.205 63 N HA -0.159 4.581 4.740 0.000 0.000 0.186 63 N C 1.566 177.089 175.510 0.023 0.000 1.015 63 N CA 1.647 54.682 53.050 -0.024 0.000 0.862 63 N CB 0.139 38.620 38.487 -0.010 0.000 0.986 63 N HN 0.734 nan 8.380 nan 0.000 0.429 64 S N 0.313 116.030 115.700 0.030 0.000 2.555 64 S HA 0.052 4.522 4.470 0.000 0.000 0.230 64 S C 1.527 176.214 174.600 0.145 0.000 0.978 64 S CA 0.380 58.639 58.200 0.097 0.000 0.934 64 S CB -0.139 63.138 63.200 0.129 0.000 0.766 64 S HN 0.255 nan 8.310 nan 0.000 0.533 65 L N -0.029 121.274 121.223 0.132 0.000 2.906 65 L HA 0.450 4.790 4.340 0.000 0.000 0.255 65 L C 0.310 177.340 176.870 0.267 0.000 1.166 65 L CA -0.176 54.799 54.840 0.224 0.000 0.977 65 L CB 0.077 42.254 42.059 0.196 0.000 1.313 65 L HN 0.268 nan 8.230 nan 0.000 0.549 66 M N 0.502 120.192 119.600 0.150 0.000 2.235 66 M HA 0.228 4.708 4.480 0.000 0.000 0.351 66 M C -0.810 175.654 176.300 0.273 0.000 1.178 66 M CA 0.169 55.511 55.300 0.070 0.000 1.143 66 M CB 0.808 33.407 32.600 -0.001 0.000 1.530 66 M HN 0.139 nan 8.290 nan 0.000 0.461 67 W N 1.602 122.953 121.300 0.085 0.000 3.118 67 W HA 0.500 5.160 4.660 0.000 0.000 0.328 67 W C -1.746 174.872 176.519 0.164 0.000 1.239 67 W CA -1.016 56.400 57.345 0.120 0.000 1.176 67 W CB 0.476 29.951 29.460 0.027 0.000 1.433 67 W HN 0.383 nan 8.180 nan 0.000 0.562 68 D N 2.660 123.278 120.400 0.363 0.000 2.316 68 D HA 0.277 4.917 4.640 0.000 0.000 0.245 68 D C -1.433 175.084 176.300 0.363 0.000 1.171 68 D CA -2.306 51.819 54.000 0.208 0.000 0.856 68 D CB 1.905 42.800 40.800 0.158 0.000 1.090 68 D HN 0.075 nan 8.370 nan 0.000 0.476 69 P HA -0.119 nan 4.420 nan 0.000 0.217 69 P C 0.780 178.182 177.300 0.170 0.000 1.148 69 P CA 0.981 64.193 63.100 0.187 0.000 0.828 69 P CB 0.338 31.949 31.700 -0.149 0.000 0.783 70 N N -0.912 117.839 118.700 0.086 0.000 2.223 70 N HA -0.136 4.604 4.740 0.000 0.000 0.185 70 N C 1.484 177.007 175.510 0.020 0.000 1.016 70 N CA 0.907 53.980 53.050 0.040 0.000 0.863 70 N CB -0.389 38.103 38.487 0.008 0.000 0.983 70 N HN 0.102 nan 8.380 nan 0.000 0.429 71 E N -0.730 119.491 120.200 0.034 0.000 2.358 71 E HA -0.039 4.311 4.350 0.000 0.000 0.195 71 E C -0.240 176.110 176.600 -0.416 0.000 1.010 71 E CA 0.683 56.961 56.400 -0.203 0.000 0.856 71 E CB 0.091 29.623 29.700 -0.281 0.000 0.795 71 E HN 0.541 nan 8.360 nan 0.000 0.504 72 Y N -0.328 119.998 120.300 0.043 0.000 2.470 72 Y HA 0.375 4.925 4.550 0.000 0.000 0.352 72 Y C 1.004 176.908 175.900 0.007 0.000 0.967 72 Y CA -0.438 57.658 58.100 -0.007 0.000 1.121 72 Y CB 1.075 39.487 38.460 -0.080 0.000 1.149 72 Y HN 0.000 nan 8.280 nan 0.000 0.641 73 G N 1.608 110.459 108.800 0.085 0.000 2.379 73 G HA2 -0.428 3.532 3.960 0.000 0.000 0.297 73 G HA3 -0.428 3.532 3.960 0.000 0.000 0.297 73 G C 0.435 175.381 174.900 0.076 0.000 1.004 73 G CA 0.978 46.112 45.100 0.057 0.000 0.921 73 G HN 0.916 nan 8.290 nan 0.000 0.511 74 N N -2.275 116.480 118.700 0.093 0.000 2.741 74 N HA -0.186 4.554 4.740 0.000 0.000 0.251 74 N C 0.484 176.063 175.510 0.116 0.000 1.112 74 N CA 0.779 53.876 53.050 0.079 0.000 0.750 74 N CB -0.810 37.698 38.487 0.036 0.000 1.119 74 N HN 0.700 nan 8.380 nan 0.000 0.561 75 I N 0.874 121.559 120.570 0.191 0.000 2.533 75 I HA 0.002 4.172 4.170 0.000 0.000 0.284 75 I C 1.825 178.201 176.117 0.432 0.000 1.109 75 I CA 0.530 61.974 61.300 0.241 0.000 1.412 75 I CB 0.858 38.955 38.000 0.161 0.000 1.396 75 I HN 0.228 nan 8.210 nan 0.000 0.543 76 T N 0.244 115.003 114.554 0.342 0.000 2.971 76 T HA 0.206 4.556 4.350 0.000 0.000 0.252 76 T C -0.062 174.921 174.700 0.473 0.000 1.022 76 T CA -0.132 62.168 62.100 0.334 0.000 0.980 76 T CB -0.083 68.878 68.868 0.155 0.000 1.044 76 T HN 0.697 nan 8.240 nan 0.000 0.501 77 D N 0.469 121.135 120.400 0.443 0.000 2.599 77 D HA 0.587 5.227 4.640 0.000 0.000 0.252 77 D C -0.770 175.720 176.300 0.316 0.000 1.232 77 D CA -1.092 53.113 54.000 0.341 0.000 0.819 77 D CB 1.072 41.939 40.800 0.113 0.000 1.401 77 D HN 0.303 nan 8.370 nan 0.000 0.429 78 F N -2.164 117.866 119.950 0.133 0.000 2.754 78 F HA 0.851 5.378 4.527 -0.000 0.000 0.320 78 F C -1.246 174.573 175.800 0.031 0.000 1.156 78 F CA -1.289 56.723 58.000 0.020 0.000 0.950 78 F CB 1.156 40.094 39.000 -0.102 0.000 1.388 78 F HN 0.214 nan 8.300 nan 0.000 0.485 79 R N 0.479 121.159 120.500 0.301 0.000 2.664 79 R HA 0.758 5.098 4.340 0.000 0.000 0.286 79 R C -0.982 175.523 176.300 0.341 0.000 0.967 79 R CA -0.801 55.408 56.100 0.182 0.000 0.933 79 R CB 1.602 31.977 30.300 0.125 0.000 1.146 79 R HN 0.949 nan 8.270 nan 0.000 0.468 80 T N -0.459 114.234 114.554 0.232 0.000 2.923 80 T HA 0.343 4.693 4.350 0.000 0.000 0.311 80 T C -0.875 173.899 174.700 0.124 0.000 1.183 80 T CA -0.507 61.752 62.100 0.266 0.000 1.020 80 T CB 1.115 70.261 68.868 0.462 0.000 1.165 80 T HN 0.471 nan 8.240 nan 0.000 0.482 81 S N 2.143 117.897 115.700 0.090 0.000 2.549 81 S HA 0.415 4.885 4.470 0.000 0.000 0.286 81 S C 1.538 176.112 174.600 -0.043 0.000 1.314 81 S CA 0.152 58.365 58.200 0.023 0.000 1.062 81 S CB 0.255 63.464 63.200 0.016 0.000 0.865 81 S HN 1.009 nan 8.310 nan 0.000 0.498 82 A N 3.983 126.728 122.820 -0.124 0.000 2.239 82 A HA 0.356 4.676 4.320 0.000 0.000 0.209 82 A C 1.954 179.421 177.584 -0.195 0.000 1.171 82 A CA 0.980 52.843 52.037 -0.290 0.000 0.768 82 A CB -0.724 17.850 19.000 -0.710 0.000 0.790 82 A HN 1.139 nan 8.150 nan 0.000 0.478 83 A N -0.593 122.160 122.820 -0.112 0.000 2.147 83 A HA 0.074 4.394 4.320 0.000 0.000 0.211 83 A C 1.403 178.931 177.584 -0.093 0.000 1.160 83 A CA 0.954 52.938 52.037 -0.088 0.000 0.781 83 A CB -0.061 18.906 19.000 -0.055 0.000 0.842 83 A HN 0.352 nan 8.150 nan 0.000 0.475 84 D N 0.113 120.444 120.400 -0.115 0.000 2.317 84 D HA 0.089 4.729 4.640 0.000 0.000 0.211 84 D C 0.853 177.000 176.300 -0.255 0.000 0.966 84 D CA 0.757 54.638 54.000 -0.199 0.000 0.876 84 D CB 0.086 40.738 40.800 -0.247 0.000 0.927 84 D HN 0.710 nan 8.370 nan 0.000 0.519 85 I N -4.199 116.296 120.570 -0.126 0.000 2.957 85 I HA 0.473 4.643 4.170 0.000 0.000 0.310 85 I C -0.539 175.653 176.117 0.126 0.000 1.063 85 I CA -1.435 59.872 61.300 0.011 0.000 1.033 85 I CB 1.761 39.835 38.000 0.123 0.000 1.230 85 I HN -0.252 nan 8.210 nan 0.000 0.447 86 W N 4.282 125.644 121.300 0.103 0.000 2.210 86 W HA 0.454 5.114 4.660 0.000 0.000 0.330 86 W C -0.259 176.310 176.519 0.083 0.000 1.334 86 W CA 0.758 58.169 57.345 0.111 0.000 1.227 86 W CB 0.807 30.404 29.460 0.229 0.000 1.178 86 W HN 0.774 nan 8.180 nan 0.000 0.560 87 T N 4.850 118.868 114.554 -0.893 0.000 2.900 87 T HA 0.560 4.910 4.350 0.000 0.000 0.295 87 T C -2.648 170.954 174.700 -1.828 0.000 1.044 87 T CA -2.199 59.275 62.100 -1.044 0.000 0.995 87 T CB 1.784 70.363 68.868 -0.483 0.000 1.072 87 T HN 0.294 nan 8.240 nan 0.000 0.473 88 P HA 0.232 nan 4.420 nan 0.000 0.274 88 P C -0.306 176.759 177.300 -0.392 0.000 1.231 88 P CA -0.187 62.373 63.100 -0.900 0.000 0.790 88 P CB 0.573 32.019 31.700 -0.423 0.000 0.951 89 D N 2.078 122.416 120.400 -0.104 0.000 3.060 89 D HA 0.047 4.687 4.640 0.000 0.000 0.245 89 D C 0.208 176.598 176.300 0.149 0.000 1.274 89 D CA -0.327 53.693 54.000 0.032 0.000 0.864 89 D CB -0.544 40.331 40.800 0.126 0.000 1.073 89 D HN 0.069 nan 8.370 nan 0.000 0.473 90 I N 1.610 122.252 120.570 0.121 0.000 2.662 90 I HA 0.053 4.223 4.170 0.000 0.000 0.285 90 I C 0.518 176.782 176.117 0.245 0.000 1.161 90 I CA 0.391 61.812 61.300 0.202 0.000 1.415 90 I CB -0.039 38.057 38.000 0.160 0.000 1.385 90 I HN 0.024 nan 8.210 nan 0.000 0.552 91 T N 4.775 119.507 114.554 0.297 0.000 2.893 91 T HA 0.627 4.977 4.350 0.000 0.000 0.293 91 T C 0.052 174.808 174.700 0.094 0.000 1.027 91 T CA -0.729 61.510 62.100 0.231 0.000 0.988 91 T CB 1.974 70.972 68.868 0.217 0.000 1.043 91 T HN 0.672 nan 8.240 nan 0.000 0.461 92 A N 1.583 124.329 122.820 -0.123 0.000 2.492 92 A HA 0.377 4.697 4.320 0.000 0.000 0.254 92 A C 0.298 177.830 177.584 -0.086 0.000 1.091 92 A CA -0.143 51.535 52.037 -0.598 0.000 0.768 92 A CB -0.233 18.414 19.000 -0.589 0.000 1.028 92 A HN 0.882 nan 8.150 nan 0.000 0.498 93 Y N 1.614 121.795 120.300 -0.199 0.000 2.544 93 Y HA 0.019 4.569 4.550 0.000 0.000 0.286 93 Y C 1.798 177.710 175.900 0.019 0.000 1.141 93 Y CA 0.821 58.941 58.100 0.032 0.000 1.299 93 Y CB -0.089 38.410 38.460 0.065 0.000 1.030 93 Y HN 0.746 nan 8.280 nan 0.000 0.543 94 S N -1.541 114.216 115.700 0.095 0.000 2.901 94 S HA 0.222 4.692 4.470 0.000 0.000 0.248 94 S C 0.176 174.844 174.600 0.114 0.000 1.021 94 S CA -0.493 57.769 58.200 0.104 0.000 1.090 94 S CB -0.518 62.755 63.200 0.122 0.000 1.039 94 S HN 0.145 nan 8.310 nan 0.000 0.514 95 S N 1.343 117.083 115.700 0.067 0.000 2.593 95 S HA 0.392 4.862 4.470 0.000 0.000 0.269 95 S C 1.030 175.672 174.600 0.070 0.000 1.334 95 S CA 0.363 58.619 58.200 0.094 0.000 1.015 95 S CB 0.904 64.132 63.200 0.046 0.000 0.912 95 S HN 0.612 nan 8.310 nan 0.000 0.541 96 T N -0.868 113.727 114.554 0.068 0.000 2.975 96 T HA 0.377 4.728 4.350 0.000 0.000 0.257 96 T C 0.458 175.171 174.700 0.021 0.000 1.003 96 T CA -0.421 61.699 62.100 0.034 0.000 0.932 96 T CB -0.086 68.793 68.868 0.019 0.000 1.087 96 T HN 0.664 nan 8.240 nan 0.000 0.512 97 R N 1.139 121.656 120.500 0.029 0.000 2.837 97 R HA 0.607 4.947 4.340 0.000 0.000 0.271 97 R C -3.099 173.210 176.300 0.016 0.000 0.993 97 R CA -2.221 53.890 56.100 0.018 0.000 0.931 97 R CB 1.003 31.316 30.300 0.022 0.000 1.206 97 R HN 0.043 nan 8.270 nan 0.000 0.474 98 P HA 0.011 nan 4.420 nan 0.000 0.269 98 P C -0.604 176.706 177.300 0.016 0.000 1.209 98 P CA -0.349 62.749 63.100 -0.004 0.000 0.776 98 P CB 0.427 32.120 31.700 -0.013 0.000 0.876 99 V N 2.625 122.554 119.914 0.025 0.000 2.655 99 V HA 0.030 4.150 4.120 0.000 0.000 0.300 99 V C 0.554 176.658 176.094 0.016 0.000 1.044 99 V CA 0.029 62.353 62.300 0.041 0.000 1.095 99 V CB -0.417 31.447 31.823 0.068 0.000 0.952 99 V HN 0.459 nan 8.190 nan 0.000 0.485 100 Q N 2.643 122.445 119.800 0.004 0.000 2.325 100 Q HA 0.510 4.850 4.340 0.000 0.000 0.262 100 Q C -0.984 174.998 176.000 -0.030 0.000 0.968 100 Q CA -0.653 55.144 55.803 -0.009 0.000 0.877 100 Q CB 2.216 30.950 28.738 -0.008 0.000 1.253 100 Q HN 0.663 nan 8.270 nan 0.000 0.448 101 V N 4.948 124.849 119.914 -0.022 0.000 2.461 101 V HA 0.080 4.200 4.120 0.000 0.000 0.275 101 V C 0.905 176.979 176.094 -0.034 0.000 1.047 101 V CA 0.177 62.458 62.300 -0.031 0.000 0.955 101 V CB 0.774 32.596 31.823 -0.002 0.000 0.988 101 V HN 0.799 nan 8.190 nan 0.000 0.471 102 L N 3.346 124.538 121.223 -0.052 0.000 2.515 102 L HA 0.182 4.522 4.340 0.000 0.000 0.223 102 L C 1.049 177.889 176.870 -0.050 0.000 1.079 102 L CA 0.251 55.065 54.840 -0.044 0.000 0.857 102 L CB 0.179 42.215 42.059 -0.038 0.000 1.050 102 L HN 0.744 nan 8.230 nan 0.000 0.476 103 S N -0.798 114.861 115.700 -0.068 0.000 2.638 103 S HA 0.608 5.078 4.470 0.000 0.000 0.298 103 S C -2.628 171.955 174.600 -0.028 0.000 1.111 103 S CA -1.546 56.607 58.200 -0.078 0.000 1.027 103 S CB 1.051 64.160 63.200 -0.151 0.000 1.064 103 S HN -0.187 nan 8.310 nan 0.000 0.525 104 P HA 0.191 nan 4.420 nan 0.000 0.271 104 P C -0.692 176.657 177.300 0.081 0.000 1.226 104 P CA -0.154 62.961 63.100 0.025 0.000 0.765 104 P CB 0.220 31.930 31.700 0.016 0.000 0.835 105 Q N 3.448 123.316 119.800 0.114 0.000 2.613 105 Q HA 0.206 4.546 4.340 0.000 0.000 0.228 105 Q C -0.065 176.043 176.000 0.181 0.000 1.318 105 Q CA 0.557 56.497 55.803 0.228 0.000 0.907 105 Q CB -0.498 28.348 28.738 0.179 0.000 1.593 105 Q HN 0.502 nan 8.270 nan 0.000 0.559 106 I N 0.342 121.056 120.570 0.240 0.000 2.582 106 I HA 0.607 4.777 4.170 0.000 0.000 0.292 106 I C -0.382 175.858 176.117 0.205 0.000 1.066 106 I CA -1.064 60.321 61.300 0.141 0.000 1.053 106 I CB 2.100 40.155 38.000 0.093 0.000 1.241 106 I HN 0.224 nan 8.210 nan 0.000 0.421 107 A N 5.376 128.249 122.820 0.088 0.000 2.330 107 A HA 0.880 5.200 4.320 0.000 0.000 0.329 107 A C -0.766 176.805 177.584 -0.022 0.000 1.135 107 A CA -0.598 51.482 52.037 0.072 0.000 0.817 107 A CB 1.587 20.553 19.000 -0.057 0.000 1.269 107 A HN 0.427 nan 8.150 nan 0.000 0.469 108 V N 1.286 121.150 119.914 -0.083 0.000 2.398 108 V HA 0.468 4.588 4.120 0.000 0.000 0.286 108 V C -0.400 175.526 176.094 -0.280 0.000 1.026 108 V CA -0.487 61.718 62.300 -0.158 0.000 0.868 108 V CB 1.155 32.912 31.823 -0.110 0.000 0.982 108 V HN 0.576 nan 8.190 nan 0.000 0.443 109 V N 4.016 123.662 119.914 -0.447 0.000 2.384 109 V HA 0.512 4.632 4.120 0.000 0.000 0.287 109 V C 0.283 176.187 176.094 -0.316 0.000 1.020 109 V CA -0.225 61.777 62.300 -0.497 0.000 0.850 109 V CB 1.812 33.160 31.823 -0.792 0.000 0.987 109 V HN 0.964 nan 8.190 nan 0.000 0.436 110 T N 2.245 116.659 114.554 -0.233 0.000 2.945 110 T HA 0.308 4.658 4.350 0.000 0.000 0.286 110 T C 1.130 175.452 174.700 -0.629 0.000 1.025 110 T CA -0.139 61.813 62.100 -0.247 0.000 1.039 110 T CB 1.181 69.889 68.868 -0.266 0.000 1.068 110 T HN 0.979 nan 8.240 nan 0.000 0.497 111 H N 0.412 118.872 119.070 -1.018 0.000 2.518 111 H HA -0.052 4.504 4.556 0.000 0.000 0.289 111 H C 1.230 176.004 175.328 -0.924 0.000 1.051 111 H CA 1.595 56.544 56.048 -1.832 0.000 1.280 111 H CB -0.116 28.727 29.762 -1.531 0.000 1.380 111 H HN 0.529 nan 8.280 nan 0.000 0.566 112 D N -0.412 119.431 120.400 -0.929 0.000 2.328 112 D HA 0.097 4.737 4.640 0.000 0.000 0.221 112 D C 1.554 177.647 176.300 -0.344 0.000 1.072 112 D CA 0.407 54.079 54.000 -0.548 0.000 0.850 112 D CB -0.316 40.172 40.800 -0.522 0.000 0.922 112 D HN 0.640 nan 8.370 nan 0.000 0.516 113 G N -0.162 108.438 108.800 -0.333 0.000 2.175 113 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 113 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 113 G C 0.266 175.036 174.900 -0.217 0.000 0.982 113 G CA 0.132 45.120 45.100 -0.186 0.000 0.641 113 G HN 0.393 nan 8.290 nan 0.000 0.527 114 S N -0.427 115.104 115.700 -0.283 0.000 2.564 114 S HA 0.524 4.994 4.470 0.000 0.000 0.278 114 S C 0.431 174.790 174.600 -0.401 0.000 1.333 114 S CA 0.051 58.062 58.200 -0.316 0.000 1.048 114 S CB 1.908 64.937 63.200 -0.285 0.000 0.900 114 S HN 0.809 nan 8.310 nan 0.000 0.505 115 V N 4.107 123.644 119.914 -0.628 0.000 2.540 115 V HA 0.506 4.626 4.120 0.000 0.000 0.302 115 V C -0.390 175.248 176.094 -0.759 0.000 1.035 115 V CA -0.704 61.116 62.300 -0.801 0.000 0.873 115 V CB 1.579 32.636 31.823 -1.275 0.000 0.992 115 V HN 0.847 nan 8.190 nan 0.000 0.428 116 M N 5.805 125.143 119.600 -0.437 0.000 2.181 116 M HA 0.690 5.170 4.480 0.000 0.000 0.323 116 M C -1.778 174.492 176.300 -0.048 0.000 1.004 116 M CA -0.359 54.800 55.300 -0.236 0.000 0.941 116 M CB 1.335 33.844 32.600 -0.152 0.000 1.579 116 M HN 0.576 nan 8.290 nan 0.000 0.427 117 F N 7.084 126.950 119.950 -0.139 0.000 2.579 117 F HA 0.621 5.148 4.527 -0.000 0.000 0.325 117 F C -1.674 174.135 175.800 0.016 0.000 1.162 117 F CA -1.256 56.743 58.000 -0.003 0.000 0.946 117 F CB 1.176 40.283 39.000 0.179 0.000 1.211 117 F HN 0.532 nan 8.300 nan 0.000 0.447 118 I N 8.324 128.680 120.570 -0.356 0.000 2.782 118 I HA 0.241 4.411 4.170 0.000 0.000 0.279 118 I C -2.481 173.352 176.117 -0.473 0.000 1.247 118 I CA -1.605 59.479 61.300 -0.360 0.000 1.062 118 I CB 0.951 38.837 38.000 -0.190 0.000 1.421 118 I HN 0.292 nan 8.210 nan 0.000 0.558 119 P HA 0.221 nan 4.420 nan 0.000 0.275 119 P C -0.313 176.832 177.300 -0.258 0.000 1.227 119 P CA -0.130 62.689 63.100 -0.469 0.000 0.781 119 P CB 1.431 32.829 31.700 -0.504 0.000 0.906 120 A N 3.609 126.302 122.820 -0.212 0.000 2.289 120 A HA 0.432 4.752 4.320 0.000 0.000 0.298 120 A C -0.020 177.478 177.584 -0.143 0.000 1.208 120 A CA -0.272 51.713 52.037 -0.086 0.000 0.845 120 A CB 0.227 19.172 19.000 -0.090 0.000 1.125 120 A HN 0.582 nan 8.150 nan 0.000 0.517 121 Q N 0.495 120.123 119.800 -0.287 0.000 2.423 121 Q HA 0.513 4.853 4.340 0.000 0.000 0.278 121 Q C -0.671 175.109 176.000 -0.366 0.000 1.097 121 Q CA -0.770 54.826 55.803 -0.344 0.000 0.809 121 Q CB 2.856 31.353 28.738 -0.402 0.000 1.391 121 Q HN 0.775 nan 8.270 nan 0.000 0.428 122 R N 1.811 122.209 120.500 -0.170 0.000 2.295 122 R HA 0.546 4.886 4.340 0.000 0.000 0.324 122 R C -1.731 174.582 176.300 0.021 0.000 0.968 122 R CA -0.557 55.500 56.100 -0.072 0.000 0.837 122 R CB 0.724 31.009 30.300 -0.024 0.000 1.133 122 R HN 0.541 nan 8.270 nan 0.000 0.450 123 L N 2.923 124.228 121.223 0.136 0.000 2.356 123 L HA 0.458 4.798 4.340 0.000 0.000 0.277 123 L C -1.190 175.841 176.870 0.268 0.000 0.996 123 L CA -0.016 54.972 54.840 0.248 0.000 0.822 123 L CB 2.339 44.667 42.059 0.448 0.000 1.256 123 L HN 0.535 nan 8.230 nan 0.000 0.413 124 S N 5.245 121.062 115.700 0.196 0.000 2.457 124 S HA 0.762 5.232 4.470 0.000 0.000 0.289 124 S C -0.776 173.957 174.600 0.222 0.000 1.163 124 S CA -0.340 57.949 58.200 0.149 0.000 1.078 124 S CB 0.466 63.700 63.200 0.056 0.000 0.987 124 S HN 0.516 nan 8.310 nan 0.000 0.482 125 F N -0.014 119.933 119.950 -0.004 0.000 2.685 125 F HA 0.669 5.196 4.527 -0.000 0.000 0.315 125 F C -0.920 174.870 175.800 -0.016 0.000 1.126 125 F CA -1.645 56.343 58.000 -0.020 0.000 0.950 125 F CB 0.991 39.964 39.000 -0.045 0.000 1.360 125 F HN 0.262 nan 8.300 nan 0.000 0.469 126 M N 2.964 122.586 119.600 0.036 0.000 2.251 126 M HA 0.366 4.846 4.480 0.000 0.000 0.346 126 M C -0.893 175.323 176.300 -0.141 0.000 1.499 126 M CA 0.091 55.360 55.300 -0.051 0.000 1.128 126 M CB 0.372 33.005 32.600 0.055 0.000 1.809 126 M HN 0.705 nan 8.290 nan 0.000 0.464 127 c N 3.920 122.380 118.600 -0.233 0.000 2.871 127 c HA 0.351 4.921 4.570 0.000 0.000 0.378 127 c C -1.442 172.585 174.090 -0.105 0.000 1.052 127 c CA -0.938 55.272 56.329 -0.199 0.000 1.250 127 c CB 1.464 43.697 42.510 -0.462 0.000 1.689 127 c HN 0.856 nan 8.230 nan 0.000 0.506 128 D N 6.509 126.887 120.400 -0.037 0.000 2.396 128 D HA 0.428 5.068 4.640 0.000 0.000 0.225 128 D C -1.469 174.819 176.300 -0.021 0.000 1.121 128 D CA -1.764 52.220 54.000 -0.027 0.000 0.853 128 D CB 1.537 42.326 40.800 -0.018 0.000 1.043 128 D HN 0.539 nan 8.370 nan 0.000 0.500 129 P HA 0.076 nan 4.420 nan 0.000 0.253 129 P C -0.163 177.085 177.300 -0.087 0.000 1.459 129 P CA -0.282 62.792 63.100 -0.044 0.000 0.908 129 P CB -0.195 31.522 31.700 0.028 0.000 1.470 130 T N 1.017 115.533 114.554 -0.064 0.000 2.831 130 T HA 0.300 4.650 4.350 0.000 0.000 0.291 130 T C 1.462 176.109 174.700 -0.089 0.000 0.981 130 T CA 1.609 63.674 62.100 -0.058 0.000 1.174 130 T CB -0.231 68.613 68.868 -0.040 0.000 0.929 130 T HN 0.407 nan 8.240 nan 0.000 0.532 131 G N 2.371 111.124 108.800 -0.079 0.000 2.159 131 G HA2 -0.269 3.691 3.960 0.000 0.000 0.227 131 G HA3 -0.269 3.691 3.960 0.000 0.000 0.227 131 G C 1.040 175.864 174.900 -0.127 0.000 0.986 131 G CA 0.134 45.180 45.100 -0.091 0.000 0.651 131 G HN 0.693 nan 8.290 nan 0.000 0.523 132 V N 0.390 120.217 119.914 -0.145 0.000 2.594 132 V HA 0.006 4.126 4.120 0.000 0.000 0.253 132 V C 1.987 178.058 176.094 -0.039 0.000 1.069 132 V CA 2.978 65.175 62.300 -0.172 0.000 1.082 132 V CB 0.078 31.828 31.823 -0.121 0.000 0.680 132 V HN 0.414 nan 8.190 nan 0.000 0.469 133 D N -0.386 120.007 120.400 -0.013 0.000 2.340 133 D HA 0.106 4.746 4.640 0.000 0.000 0.217 133 D C 1.009 177.299 176.300 -0.017 0.000 1.081 133 D CA 0.645 54.646 54.000 0.002 0.000 0.842 133 D CB 0.002 40.809 40.800 0.012 0.000 0.934 133 D HN 0.641 nan 8.370 nan 0.000 0.511 134 S N -0.843 114.836 115.700 -0.036 0.000 2.669 134 S HA 0.180 4.650 4.470 0.000 0.000 0.270 134 S C 1.344 175.923 174.600 -0.035 0.000 1.225 134 S CA -0.559 57.619 58.200 -0.035 0.000 0.991 134 S CB 1.818 64.992 63.200 -0.044 0.000 0.987 134 S HN -0.038 nan 8.310 nan 0.000 0.552 135 E N 0.634 120.816 120.200 -0.029 0.000 2.106 135 E HA -0.122 4.228 4.350 0.000 0.000 0.192 135 E C 1.552 178.132 176.600 -0.033 0.000 0.984 135 E CA 1.696 58.081 56.400 -0.025 0.000 0.806 135 E CB -0.335 29.354 29.700 -0.020 0.000 0.750 135 E HN 0.805 nan 8.360 nan 0.000 0.458 136 E N -0.306 119.869 120.200 -0.041 0.000 2.274 136 E HA 0.173 4.523 4.350 0.000 0.000 0.194 136 E C 0.838 177.394 176.600 -0.074 0.000 0.996 136 E CA 0.661 57.032 56.400 -0.048 0.000 0.840 136 E CB -0.001 29.672 29.700 -0.045 0.000 0.772 136 E HN 0.374 nan 8.360 nan 0.000 0.491 137 G N 0.161 108.902 108.800 -0.098 0.000 2.760 137 G HA2 -0.024 3.936 3.960 0.000 0.000 0.246 137 G HA3 -0.024 3.936 3.960 0.000 0.000 0.246 137 G C -0.212 174.536 174.900 -0.253 0.000 1.359 137 G CA -0.685 44.310 45.100 -0.175 0.000 0.861 137 G HN 0.504 nan 8.290 nan 0.000 0.541 138 A N -0.860 121.667 122.820 -0.490 0.000 2.282 138 A HA 0.918 5.238 4.320 0.000 0.000 0.319 138 A C 0.402 177.757 177.584 -0.381 0.000 1.121 138 A CA 0.642 52.374 52.037 -0.508 0.000 0.836 138 A CB 1.308 19.851 19.000 -0.762 0.000 1.146 138 A HN 1.646 nan 8.150 nan 0.000 0.494 139 T N 0.684 115.151 114.554 -0.146 0.000 2.840 139 T HA 0.517 4.867 4.350 0.000 0.000 0.287 139 T C -0.908 173.860 174.700 0.113 0.000 0.991 139 T CA -0.180 61.929 62.100 0.015 0.000 0.964 139 T CB 0.578 69.448 68.868 0.003 0.000 0.954 139 T HN 0.709 nan 8.240 nan 0.000 0.438 140 c N 2.492 121.238 118.600 0.244 0.000 2.889 140 c HA 1.007 5.577 4.570 0.000 0.000 0.307 140 c C -0.147 174.077 174.090 0.224 0.000 1.251 140 c CA -0.533 55.953 56.329 0.262 0.000 1.593 140 c CB 1.303 44.027 42.510 0.356 0.000 2.104 140 c HN 1.065 nan 8.230 nan 0.000 0.476 141 A N 0.968 123.923 122.820 0.224 0.000 2.486 141 A HA 0.860 5.180 4.320 0.000 0.000 0.300 141 A C -1.491 176.115 177.584 0.038 0.000 1.048 141 A CA -0.452 51.637 52.037 0.086 0.000 0.696 141 A CB 1.622 20.651 19.000 0.049 0.000 1.278 141 A HN 1.479 nan 8.150 nan 0.000 0.405 142 V N 2.188 121.991 119.914 -0.185 0.000 2.711 142 V HA 0.549 4.669 4.120 0.000 0.000 0.304 142 V C -1.057 174.839 176.094 -0.329 0.000 1.097 142 V CA -0.679 61.419 62.300 -0.337 0.000 0.906 142 V CB 1.847 33.171 31.823 -0.832 0.000 1.015 142 V HN 0.918 nan 8.190 nan 0.000 0.427 143 K N 5.530 125.755 120.400 -0.292 0.000 2.143 143 K HA 0.621 4.941 4.320 0.000 0.000 0.272 143 K C -1.456 174.756 176.600 -0.646 0.000 1.001 143 K CA -0.138 55.975 56.287 -0.290 0.000 0.915 143 K CB 1.485 33.893 32.500 -0.153 0.000 1.047 143 K HN 0.577 nan 8.250 nan 0.000 0.458 144 F N 0.409 120.129 119.950 -0.383 0.000 2.507 144 F HA 0.570 5.097 4.527 -0.000 0.000 0.325 144 F C 0.623 176.194 175.800 -0.381 0.000 1.116 144 F CA -0.399 57.398 58.000 -0.339 0.000 0.930 144 F CB 2.449 41.440 39.000 -0.015 0.000 1.146 144 F HN 0.622 nan 8.300 nan 0.000 0.447 145 G N 0.473 109.128 108.800 -0.241 0.000 2.623 145 G HA2 0.393 4.353 3.960 0.000 0.000 0.290 145 G HA3 0.393 4.353 3.960 0.000 0.000 0.290 145 G C -1.472 173.627 174.900 0.331 0.000 1.437 145 G CA -0.933 44.209 45.100 0.069 0.000 0.798 145 G HN 0.584 nan 8.290 nan 0.000 0.488 146 S N -0.368 115.542 115.700 0.351 0.000 2.552 146 S HA 0.017 4.487 4.470 0.000 0.000 0.289 146 S C 1.077 175.965 174.600 0.481 0.000 1.304 146 S CA 0.049 58.490 58.200 0.401 0.000 1.063 146 S CB 0.196 63.640 63.200 0.407 0.000 0.848 146 S HN 0.590 nan 8.310 nan 0.000 0.499 147 W N 4.307 125.733 121.300 0.210 0.000 2.453 147 W HA -0.001 4.659 4.660 0.000 0.000 0.289 147 W C 1.274 177.801 176.519 0.014 0.000 1.215 147 W CA 1.388 58.800 57.345 0.112 0.000 1.297 147 W CB 0.083 29.579 29.460 0.061 0.000 1.113 147 W HN 0.731 nan 8.180 nan 0.000 0.551 148 V N -3.101 116.842 119.914 0.049 0.000 3.432 148 V HA 0.290 4.410 4.120 0.000 0.000 0.298 148 V C -0.956 174.985 176.094 -0.255 0.000 1.464 148 V CA -0.275 61.908 62.300 -0.195 0.000 1.046 148 V CB -0.913 30.759 31.823 -0.252 0.000 0.887 148 V HN -0.038 nan 8.190 nan 0.000 0.441 149 Y N 1.876 122.252 120.300 0.128 0.000 2.364 149 Y HA 0.737 5.287 4.550 0.000 0.000 0.340 149 Y C 0.940 176.889 175.900 0.082 0.000 0.975 149 Y CA -0.402 57.764 58.100 0.110 0.000 1.089 149 Y CB 1.978 40.517 38.460 0.132 0.000 1.192 149 Y HN 0.284 nan 8.280 nan 0.000 0.454 150 S N 0.596 116.390 115.700 0.156 0.000 2.617 150 S HA 0.248 4.718 4.470 0.000 0.000 0.259 150 S C 1.538 176.052 174.600 -0.143 0.000 1.301 150 S CA -0.150 57.913 58.200 -0.228 0.000 0.984 150 S CB 0.883 63.796 63.200 -0.479 0.000 0.954 150 S HN 0.954 nan 8.310 nan 0.000 0.572 151 G N -0.025 108.571 108.800 -0.340 0.000 2.450 151 G HA2 -0.127 3.833 3.960 0.000 0.000 0.220 151 G HA3 -0.127 3.833 3.960 0.000 0.000 0.220 151 G C 0.776 175.681 174.900 0.008 0.000 1.130 151 G CA 0.440 45.435 45.100 -0.175 0.000 0.760 151 G HN 0.632 nan 8.290 nan 0.000 0.557 152 F N 0.744 120.636 119.950 -0.097 0.000 2.748 152 F HA 0.223 4.750 4.527 0.000 0.000 0.299 152 F C 2.264 178.046 175.800 -0.030 0.000 1.154 152 F CA 0.133 58.103 58.000 -0.050 0.000 1.446 152 F CB 0.109 39.080 39.000 -0.047 0.000 1.112 152 F HN 0.332 nan 8.300 nan 0.000 0.584 153 E N -0.930 119.362 120.200 0.152 0.000 2.520 153 E HA 0.265 4.615 4.350 0.000 0.000 0.201 153 E C 0.166 176.744 176.600 -0.038 0.000 0.894 153 E CA 0.152 56.589 56.400 0.062 0.000 1.161 153 E CB 0.829 30.618 29.700 0.149 0.000 1.137 153 E HN 0.047 nan 8.360 nan 0.000 0.510 154 I N 2.257 122.833 120.570 0.009 0.000 2.382 154 I HA 0.184 4.354 4.170 0.000 0.000 0.286 154 I C -1.072 175.082 176.117 0.062 0.000 1.002 154 I CA -0.671 60.637 61.300 0.014 0.000 1.135 154 I CB 1.562 39.593 38.000 0.050 0.000 1.288 154 I HN -0.016 nan 8.210 nan 0.000 0.448 155 D N 7.367 127.803 120.400 0.059 0.000 2.347 155 D HA 0.320 4.960 4.640 0.000 0.000 0.235 155 D C -0.582 175.761 176.300 0.072 0.000 1.149 155 D CA -0.169 53.870 54.000 0.065 0.000 0.850 155 D CB 0.893 41.732 40.800 0.065 0.000 1.061 155 D HN 0.329 nan 8.370 nan 0.000 0.487 156 L N 4.091 125.358 121.223 0.074 0.000 2.349 156 L HA 0.392 4.732 4.340 0.000 0.000 0.275 156 L C 0.277 177.183 176.870 0.060 0.000 1.115 156 L CA -0.196 54.689 54.840 0.076 0.000 0.820 156 L CB 0.959 43.069 42.059 0.085 0.000 1.135 156 L HN 0.425 nan 8.230 nan 0.000 0.445 157 K N 1.374 121.806 120.400 0.054 0.000 2.508 157 K HA 0.524 4.844 4.320 0.000 0.000 0.260 157 K C -1.016 175.602 176.600 0.030 0.000 0.949 157 K CA -0.557 55.756 56.287 0.042 0.000 0.834 157 K CB 2.270 34.796 32.500 0.043 0.000 1.365 157 K HN 0.659 nan 8.250 nan 0.000 0.437 158 T N -1.207 113.362 114.554 0.025 0.000 2.932 158 T HA 0.335 4.685 4.350 0.000 0.000 0.289 158 T C 0.118 174.825 174.700 0.012 0.000 1.039 158 T CA -0.711 61.398 62.100 0.015 0.000 1.024 158 T CB 1.432 70.314 68.868 0.023 0.000 1.090 158 T HN 0.447 nan 8.240 nan 0.000 0.496 159 D N 0.177 120.579 120.400 0.004 0.000 2.327 159 D HA 0.175 4.815 4.640 0.000 0.000 0.205 159 D C 0.649 176.953 176.300 0.007 0.000 0.989 159 D CA 0.893 54.895 54.000 0.004 0.000 0.873 159 D CB 0.658 41.456 40.800 -0.003 0.000 0.955 159 D HN 0.695 nan 8.370 nan 0.000 0.515 160 T N -0.407 114.154 114.554 0.010 0.000 2.885 160 T HA 0.105 4.455 4.350 0.000 0.000 0.322 160 T C -0.729 173.982 174.700 0.019 0.000 1.387 160 T CA -0.685 61.423 62.100 0.013 0.000 1.041 160 T CB 1.806 70.681 68.868 0.012 0.000 1.287 160 T HN -0.129 nan 8.240 nan 0.000 0.491 161 D N 1.859 122.270 120.400 0.018 0.000 2.349 161 D HA 0.038 4.678 4.640 0.000 0.000 0.215 161 D C 0.479 176.790 176.300 0.018 0.000 1.016 161 D CA 0.109 54.121 54.000 0.020 0.000 0.870 161 D CB 0.338 41.148 40.800 0.016 0.000 0.917 161 D HN 0.389 nan 8.370 nan 0.000 0.524 162 Q N 1.179 120.990 119.800 0.017 0.000 2.322 162 Q HA 0.303 4.643 4.340 0.000 0.000 0.256 162 Q C -0.921 175.094 176.000 0.024 0.000 0.960 162 Q CA -0.594 55.218 55.803 0.015 0.000 0.934 162 Q CB 1.410 30.155 28.738 0.012 0.000 1.200 162 Q HN -0.105 nan 8.270 nan 0.000 0.435 163 V N 4.517 124.444 119.914 0.022 0.000 2.585 163 V HA -0.027 4.093 4.120 0.000 0.000 0.296 163 V C 0.351 176.466 176.094 0.035 0.000 1.035 163 V CA 0.016 62.339 62.300 0.038 0.000 1.084 163 V CB 0.896 32.725 31.823 0.011 0.000 0.953 163 V HN 0.817 nan 8.190 nan 0.000 0.483 164 D N 4.651 125.081 120.400 0.050 0.000 2.349 164 D HA 0.069 4.709 4.640 0.000 0.000 0.266 164 D C 0.494 176.826 176.300 0.053 0.000 1.293 164 D CA 0.350 54.378 54.000 0.047 0.000 0.926 164 D CB 0.713 41.544 40.800 0.050 0.000 1.090 164 D HN 0.477 nan 8.370 nan 0.000 0.502 165 L N 2.932 124.184 121.223 0.049 0.000 2.769 165 L HA 0.021 4.361 4.340 0.000 0.000 0.240 165 L C 2.053 178.982 176.870 0.099 0.000 1.163 165 L CA -0.083 54.801 54.840 0.073 0.000 0.962 165 L CB 0.124 42.192 42.059 0.014 0.000 1.258 165 L HN 0.315 nan 8.230 nan 0.000 0.513 166 S N -1.747 113.998 115.700 0.074 0.000 2.522 166 S HA -0.042 4.428 4.470 0.000 0.000 0.227 166 S C 1.365 176.012 174.600 0.078 0.000 0.986 166 S CA 0.605 58.847 58.200 0.070 0.000 0.929 166 S CB -0.025 63.206 63.200 0.052 0.000 0.769 166 S HN 0.351 nan 8.310 nan 0.000 0.529 167 S N 0.036 115.781 115.700 0.075 0.000 2.601 167 S HA 0.288 4.758 4.470 0.000 0.000 0.244 167 S C -0.264 174.375 174.600 0.065 0.000 1.001 167 S CA -0.736 57.498 58.200 0.058 0.000 0.984 167 S CB -0.643 62.569 63.200 0.020 0.000 0.842 167 S HN 0.564 nan 8.310 nan 0.000 0.474 168 Y N 3.266 123.577 120.300 0.018 0.000 2.569 168 Y HA 0.164 4.714 4.550 0.000 0.000 0.332 168 Y C 0.281 176.240 175.900 0.098 0.000 1.120 168 Y CA -1.088 57.038 58.100 0.042 0.000 1.416 168 Y CB 0.002 38.480 38.460 0.031 0.000 1.210 168 Y HN 0.380 nan 8.280 nan 0.000 0.528 169 Y N 6.603 126.550 120.300 -0.588 0.000 2.815 169 Y HA 0.090 4.640 4.550 0.000 0.000 0.346 169 Y C 1.009 176.825 175.900 -0.140 0.000 1.267 169 Y CA -0.207 57.691 58.100 -0.337 0.000 1.604 169 Y CB 0.308 38.553 38.460 -0.360 0.000 1.218 169 Y HN 0.801 nan 8.280 nan 0.000 0.527 170 A N 3.667 126.336 122.820 -0.253 0.000 2.019 170 A HA -0.100 4.220 4.320 0.000 0.000 0.219 170 A C 1.745 179.074 177.584 -0.426 0.000 1.164 170 A CA 1.680 53.591 52.037 -0.210 0.000 0.644 170 A CB -0.333 18.616 19.000 -0.084 0.000 0.805 170 A HN 0.638 nan 8.150 nan 0.000 0.449 171 S N -0.209 114.867 115.700 -1.040 0.000 2.588 171 S HA 0.238 4.708 4.470 0.000 0.000 0.245 171 S C 0.519 174.660 174.600 -0.765 0.000 1.021 171 S CA 0.059 57.788 58.200 -0.784 0.000 1.006 171 S CB -0.091 62.821 63.200 -0.482 0.000 0.830 171 S HN 0.535 nan 8.310 nan 0.000 0.468 172 S N 1.658 116.964 115.700 -0.657 0.000 2.576 172 S HA 0.110 4.580 4.470 0.000 0.000 0.272 172 S C 1.415 175.986 174.600 -0.049 0.000 1.352 172 S CA -0.202 57.942 58.200 -0.092 0.000 1.021 172 S CB 0.438 63.687 63.200 0.081 0.000 0.887 172 S HN 0.183 nan 8.310 nan 0.000 0.542 173 K N 1.424 121.794 120.400 -0.049 0.000 2.283 173 K HA -0.009 4.311 4.320 0.000 0.000 0.202 173 K C -0.416 175.869 176.600 -0.524 0.000 1.048 173 K CA 1.145 57.227 56.287 -0.342 0.000 0.948 173 K CB -0.311 31.860 32.500 -0.548 0.000 0.742 173 K HN 0.652 nan 8.250 nan 0.000 0.458 174 Y N 1.163 121.572 120.300 0.181 0.000 2.391 174 Y HA 0.187 4.737 4.550 0.000 0.000 0.341 174 Y C 0.236 176.285 175.900 0.249 0.000 0.965 174 Y CA -1.460 56.783 58.100 0.238 0.000 1.067 174 Y CB 1.331 39.989 38.460 0.329 0.000 1.199 174 Y HN -0.024 nan 8.280 nan 0.000 0.450 175 E N 2.830 123.197 120.200 0.278 0.000 2.283 175 E HA 0.494 4.844 4.350 0.000 0.000 0.271 175 E C -0.959 175.659 176.600 0.030 0.000 1.031 175 E CA -0.755 55.719 56.400 0.123 0.000 0.868 175 E CB 1.532 31.273 29.700 0.067 0.000 1.094 175 E HN 0.352 nan 8.360 nan 0.000 0.401 176 I N 3.364 123.810 120.570 -0.207 0.000 2.315 176 I HA 0.071 4.241 4.170 0.000 0.000 0.291 176 I C 1.022 177.087 176.117 -0.087 0.000 1.006 176 I CA -0.489 60.693 61.300 -0.198 0.000 1.265 176 I CB 0.859 38.585 38.000 -0.457 0.000 1.387 176 I HN 0.745 nan 8.210 nan 0.000 0.475 177 L N 3.985 125.197 121.223 -0.019 0.000 2.298 177 L HA 0.091 4.431 4.340 0.000 0.000 0.209 177 L C 0.729 177.587 176.870 -0.020 0.000 1.084 177 L CA 0.587 55.417 54.840 -0.016 0.000 0.816 177 L CB -0.045 42.012 42.059 -0.005 0.000 0.967 177 L HN 0.801 nan 8.230 nan 0.000 0.460 178 S N -0.746 114.946 115.700 -0.014 0.000 2.558 178 S HA 0.722 5.192 4.470 0.000 0.000 0.277 178 S C -1.269 173.321 174.600 -0.017 0.000 1.143 178 S CA -0.344 57.846 58.200 -0.018 0.000 0.865 178 S CB 2.054 65.249 63.200 -0.008 0.000 1.102 178 S HN 0.087 nan 8.310 nan 0.000 0.454 179 A N 2.307 125.110 122.820 -0.029 0.000 2.385 179 A HA 0.839 5.159 4.320 0.000 0.000 0.290 179 A C -0.085 177.482 177.584 -0.029 0.000 1.094 179 A CA -0.298 51.717 52.037 -0.036 0.000 0.729 179 A CB 1.051 20.016 19.000 -0.058 0.000 1.194 179 A HN 1.726 nan 8.150 nan 0.000 0.442 180 T N -0.018 114.518 114.554 -0.029 0.000 2.924 180 T HA 0.745 5.095 4.350 0.000 0.000 0.291 180 T C -0.690 173.994 174.700 -0.026 0.000 1.045 180 T CA -0.716 61.374 62.100 -0.017 0.000 1.015 180 T CB 1.603 70.468 68.868 -0.005 0.000 1.103 180 T HN 0.836 nan 8.240 nan 0.000 0.496 181 Q N 0.648 120.451 119.800 0.004 0.000 2.303 181 Q HA 0.576 4.916 4.340 0.000 0.000 0.267 181 Q C -1.521 174.500 176.000 0.035 0.000 1.011 181 Q CA -0.868 54.951 55.803 0.027 0.000 0.740 181 Q CB 1.568 30.366 28.738 0.100 0.000 1.250 181 Q HN 0.615 nan 8.270 nan 0.000 0.458 182 T N 2.300 116.872 114.554 0.031 0.000 2.847 182 T HA 0.341 4.691 4.350 0.000 0.000 0.291 182 T C -0.534 174.189 174.700 0.038 0.000 0.998 182 T CA -0.679 61.439 62.100 0.030 0.000 0.967 182 T CB 1.389 70.269 68.868 0.020 0.000 0.954 182 T HN 0.524 nan 8.240 nan 0.000 0.441 183 R N 2.806 123.330 120.500 0.040 0.000 2.522 183 R HA 0.180 4.520 4.340 0.000 0.000 0.284 183 R C -0.402 175.920 176.300 0.036 0.000 1.032 183 R CA 0.318 56.444 56.100 0.043 0.000 1.049 183 R CB 0.404 30.728 30.300 0.040 0.000 0.956 183 R HN 0.635 nan 8.270 nan 0.000 0.422 184 Q N 2.183 122.007 119.800 0.040 0.000 2.394 184 Q HA 0.488 4.828 4.340 0.000 0.000 0.273 184 Q C -1.372 174.645 176.000 0.029 0.000 1.089 184 Q CA -1.037 54.786 55.803 0.034 0.000 0.812 184 Q CB 3.047 31.808 28.738 0.038 0.000 1.353 184 Q HN 0.341 nan 8.270 nan 0.000 0.438 185 V N 1.612 121.529 119.914 0.005 0.000 2.680 185 V HA 0.470 4.590 4.120 0.000 0.000 0.309 185 V C -0.684 175.366 176.094 -0.074 0.000 1.052 185 V CA -0.694 61.580 62.300 -0.043 0.000 0.908 185 V CB 1.936 33.717 31.823 -0.071 0.000 1.001 185 V HN 0.735 nan 8.190 nan 0.000 0.431 186 Q N 1.539 121.266 119.800 -0.121 0.000 2.456 186 Q HA 0.627 4.967 4.340 0.000 0.000 0.283 186 Q C -1.764 174.063 176.000 -0.288 0.000 1.084 186 Q CA -0.951 54.783 55.803 -0.114 0.000 0.801 186 Q CB 3.145 31.892 28.738 0.015 0.000 1.434 186 Q HN 0.847 nan 8.270 nan 0.000 0.419 187 H N -0.314 118.833 119.070 0.129 0.000 2.529 187 H HA 0.388 4.944 4.556 0.000 0.000 0.348 187 H C -1.339 174.087 175.328 0.163 0.000 1.079 187 H CA -0.463 55.703 56.048 0.198 0.000 1.198 187 H CB 0.955 30.778 29.762 0.101 0.000 1.521 187 H HN 0.408 nan 8.280 nan 0.000 0.514 188 Y N 0.237 120.622 120.300 0.142 0.000 2.326 188 Y HA 0.033 4.583 4.550 0.000 0.000 0.324 188 Y C 1.939 177.868 175.900 0.049 0.000 1.291 188 Y CA -0.153 57.962 58.100 0.023 0.000 1.348 188 Y CB 1.377 39.778 38.460 -0.099 0.000 1.294 188 Y HN 0.690 nan 8.280 nan 0.000 0.525 189 S N 0.042 115.824 115.700 0.137 0.000 2.399 189 S HA -0.179 4.291 4.470 0.000 0.000 0.231 189 S C 1.903 176.555 174.600 0.087 0.000 1.022 189 S CA 1.685 59.933 58.200 0.080 0.000 0.983 189 S CB -0.601 62.621 63.200 0.037 0.000 0.803 189 S HN 0.876 nan 8.310 nan 0.000 0.480 190 C N 0.111 119.476 119.300 0.107 0.000 2.467 190 C HA 0.416 4.876 4.460 0.000 0.000 0.279 190 C C 1.227 176.267 174.990 0.083 0.000 1.347 190 C CA -1.073 57.990 59.018 0.074 0.000 1.748 190 C CB -1.791 25.979 27.740 0.050 0.000 1.977 190 C HN 0.580 nan 8.230 nan 0.000 0.501 191 C N 0.138 119.514 119.300 0.127 0.000 2.889 191 C HA 0.578 5.038 4.460 0.000 0.000 0.307 191 C C -1.616 173.469 174.990 0.158 0.000 1.251 191 C CA -0.557 58.544 59.018 0.138 0.000 1.593 191 C CB 1.297 29.138 27.740 0.168 0.000 2.104 191 C HN 0.235 nan 8.230 nan 0.000 0.476 192 P HA 0.090 nan 4.420 nan 0.000 0.235 192 P C -0.182 177.179 177.300 0.101 0.000 1.177 192 P CA 0.687 63.856 63.100 0.115 0.000 0.785 192 P CB 0.147 31.927 31.700 0.133 0.000 0.885 193 E N 2.113 122.332 120.200 0.032 0.000 2.392 193 E HA 0.125 4.475 4.350 0.000 0.000 0.264 193 E C -2.087 174.289 176.600 -0.374 0.000 1.024 193 E CA -1.715 54.449 56.400 -0.394 0.000 0.903 193 E CB -0.590 28.848 29.700 -0.436 0.000 0.963 193 E HN 0.280 nan 8.360 nan 0.000 0.432 194 P HA 0.078 nan 4.420 nan 0.000 0.278 194 P C -1.220 175.667 177.300 -0.688 0.000 1.238 194 P CA -0.145 62.618 63.100 -0.561 0.000 0.794 194 P CB 0.433 31.842 31.700 -0.485 0.000 0.955 195 Y N 1.637 121.820 120.300 -0.194 0.000 2.350 195 Y HA 0.387 4.937 4.550 0.000 0.000 0.338 195 Y C 0.497 176.389 175.900 -0.014 0.000 0.961 195 Y CA -0.893 57.172 58.100 -0.058 0.000 1.100 195 Y CB 1.535 40.003 38.460 0.013 0.000 1.179 195 Y HN 0.117 nan 8.280 nan 0.000 0.454 196 I N 3.355 124.006 120.570 0.136 0.000 2.493 196 I HA 0.423 4.593 4.170 0.000 0.000 0.298 196 I C -0.664 175.550 176.117 0.162 0.000 0.998 196 I CA -1.010 60.355 61.300 0.107 0.000 1.137 196 I CB 1.440 39.478 38.000 0.063 0.000 1.310 196 I HN 0.714 nan 8.210 nan 0.000 0.445 197 D N 3.347 123.818 120.400 0.118 0.000 2.583 197 D HA 0.567 5.207 4.640 0.000 0.000 0.248 197 D C -1.308 175.029 176.300 0.061 0.000 1.209 197 D CA -0.603 53.438 54.000 0.068 0.000 0.848 197 D CB 1.982 42.807 40.800 0.042 0.000 1.431 197 D HN 0.121 nan 8.370 nan 0.000 0.436 198 V N 1.230 121.187 119.914 0.072 0.000 2.384 198 V HA 0.429 4.549 4.120 0.000 0.000 0.287 198 V C -0.496 175.660 176.094 0.102 0.000 1.020 198 V CA -0.833 61.529 62.300 0.104 0.000 0.850 198 V CB 1.185 33.099 31.823 0.151 0.000 0.987 198 V HN 0.612 nan 8.190 nan 0.000 0.436 199 N N 4.224 122.955 118.700 0.052 0.000 2.437 199 N HA 0.240 4.980 4.740 0.000 0.000 0.243 199 N C -0.724 174.770 175.510 -0.026 0.000 1.041 199 N CA -0.414 52.642 53.050 0.011 0.000 0.940 199 N CB 1.015 39.507 38.487 0.008 0.000 1.133 199 N HN 0.601 nan 8.380 nan 0.000 0.506 200 L N 5.366 126.536 121.223 -0.088 0.000 2.342 200 L HA 0.339 4.679 4.340 0.000 0.000 0.285 200 L C -1.074 175.702 176.870 -0.158 0.000 1.095 200 L CA -0.178 54.529 54.840 -0.220 0.000 0.843 200 L CB 0.318 42.078 42.059 -0.498 0.000 1.201 200 L HN 0.218 nan 8.230 nan 0.000 0.445 201 V N 6.198 126.058 119.914 -0.089 0.000 2.347 201 V HA 0.465 4.585 4.120 0.000 0.000 0.280 201 V C -0.193 175.894 176.094 -0.011 0.000 1.021 201 V CA -0.631 61.652 62.300 -0.027 0.000 0.847 201 V CB 1.565 33.386 31.823 -0.003 0.000 0.990 201 V HN 0.462 nan 8.190 nan 0.000 0.444 202 V N 5.602 125.542 119.914 0.045 0.000 2.487 202 V HA 0.450 4.570 4.120 0.000 0.000 0.298 202 V C -0.069 176.159 176.094 0.224 0.000 1.028 202 V CA -0.937 61.417 62.300 0.090 0.000 0.860 202 V CB 1.878 33.728 31.823 0.044 0.000 0.991 202 V HN 0.801 nan 8.190 nan 0.000 0.427 203 K N 5.760 126.258 120.400 0.163 0.000 2.213 203 K HA 0.726 5.046 4.320 0.000 0.000 0.270 203 K C -0.984 175.744 176.600 0.213 0.000 1.002 203 K CA -0.259 56.113 56.287 0.141 0.000 0.868 203 K CB 1.568 34.088 32.500 0.034 0.000 1.093 203 K HN 0.653 nan 8.250 nan 0.000 0.454 204 F N 0.105 120.041 119.950 -0.023 0.000 2.631 204 F HA 0.638 5.165 4.527 0.000 0.000 0.308 204 F C -0.947 174.880 175.800 0.046 0.000 1.097 204 F CA -1.303 56.695 58.000 -0.003 0.000 0.952 204 F CB 1.553 40.547 39.000 -0.011 0.000 1.307 204 F HN 0.451 nan 8.300 nan 0.000 0.450 205 R N 0.904 121.497 120.500 0.155 0.000 2.739 205 R HA 0.443 4.783 4.340 0.000 0.000 0.271 205 R C -1.618 174.845 176.300 0.272 0.000 1.010 205 R CA -0.868 55.294 56.100 0.103 0.000 0.897 205 R CB 1.880 32.179 30.300 -0.001 0.000 1.236 205 R HN 0.854 nan 8.270 nan 0.000 0.466 206 E N 1.893 122.223 120.200 0.216 0.000 2.465 206 E HA -0.015 4.335 4.350 0.000 0.000 0.260 206 E C -0.449 176.158 176.600 0.012 0.000 0.980 206 E CA 0.256 56.694 56.400 0.063 0.000 0.927 206 E CB 0.740 30.444 29.700 0.006 0.000 0.934 206 E HN 0.208 nan 8.360 nan 0.000 0.459 207 R N 2.927 123.404 120.500 -0.039 0.000 2.347 207 R HA 0.087 4.427 4.340 0.000 0.000 0.304 207 R C 0.082 176.357 176.300 -0.042 0.000 1.072 207 R CA -0.449 55.634 56.100 -0.028 0.000 0.980 207 R CB 0.406 30.682 30.300 -0.039 0.000 0.986 207 R HN 0.299 nan 8.270 nan 0.000 0.448 208 R N 0.000 120.485 120.500 -0.025 0.000 2.786 208 R HA 0.000 4.340 4.340 0.000 0.000 0.208 208 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 208 R CB 0.000 30.291 30.300 -0.016 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535