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 2wnl_1_I 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 0.000 176.251 176.300 -0.081 0.000 2.045 -2 D CA 0.000 53.909 54.000 -0.151 0.000 0.868 -2 D CB 0.000 40.755 40.800 -0.075 0.000 0.688 -1 K N 0.155 120.513 120.400 -0.070 0.000 2.283 -1 K HA 0.038 4.358 4.320 0.000 0.000 0.202 -1 K C 1.806 178.378 176.600 -0.047 0.000 1.048 -1 K CA 0.714 56.980 56.287 -0.035 0.000 0.948 -1 K CB 0.020 32.503 32.500 -0.028 0.000 0.742 -1 K HN 0.151 nan 8.250 nan 0.000 0.458 0 L N 0.570 121.727 121.223 -0.111 0.000 2.217 0 L HA -0.106 4.234 4.340 0.000 0.000 0.211 0 L C 1.569 178.405 176.870 -0.056 0.000 1.107 0 L CA 1.831 56.605 54.840 -0.108 0.000 0.783 0 L CB -0.475 41.486 42.059 -0.163 0.000 0.919 0 L HN 0.232 nan 8.230 nan 0.000 0.442 1 H N -1.427 117.637 119.070 -0.011 0.000 2.333 1 H HA -0.086 4.471 4.556 0.000 0.000 0.302 1 H C 2.320 177.640 175.328 -0.013 0.000 1.075 1 H CA 1.275 57.316 56.048 -0.013 0.000 1.348 1 H CB 0.054 29.810 29.762 -0.011 0.000 1.393 1 H HN 0.455 nan 8.280 nan 0.000 0.509 2 S N 0.736 116.504 115.700 0.114 0.000 2.383 2 S HA -0.280 4.191 4.470 0.000 0.000 0.229 2 S C 2.061 176.675 174.600 0.023 0.000 1.030 2 S CA 1.426 59.661 58.200 0.058 0.000 1.002 2 S CB -0.320 62.908 63.200 0.047 0.000 0.829 2 S HN 0.443 nan 8.310 nan 0.000 0.467 3 Q N 1.355 121.164 119.800 0.014 0.000 2.096 3 Q HA -0.104 4.237 4.340 0.000 0.000 0.204 3 Q C 2.291 178.282 176.000 -0.015 0.000 0.982 3 Q CA 1.648 57.447 55.803 -0.007 0.000 0.850 3 Q CB -0.487 28.245 28.738 -0.011 0.000 0.901 3 Q HN 0.738 nan 8.270 nan 0.000 0.422 4 A N 0.300 123.128 122.820 0.013 0.000 1.930 4 A HA -0.116 4.204 4.320 0.000 0.000 0.215 4 A C 1.681 179.258 177.584 -0.013 0.000 1.176 4 A CA 1.166 53.208 52.037 0.008 0.000 0.632 4 A CB -0.373 18.658 19.000 0.051 0.000 0.819 4 A HN 0.385 nan 8.150 nan 0.000 0.445 5 N N -0.023 118.678 118.700 0.003 0.000 2.223 5 N HA -0.119 4.621 4.740 0.000 0.000 0.185 5 N C 1.471 176.934 175.510 -0.079 0.000 1.016 5 N CA 1.105 54.159 53.050 0.007 0.000 0.863 5 N CB -0.469 38.046 38.487 0.047 0.000 0.983 5 N HN 0.399 nan 8.380 nan 0.000 0.429 6 L N 0.394 121.540 121.223 -0.128 0.000 2.005 6 L HA 0.052 4.392 4.340 0.000 0.000 0.207 6 L C 1.829 178.513 176.870 -0.311 0.000 1.072 6 L CA 1.557 56.241 54.840 -0.261 0.000 0.744 6 L CB -0.486 41.461 42.059 -0.188 0.000 0.895 6 L HN 0.109 nan 8.230 nan 0.000 0.433 7 M N -1.126 118.361 119.600 -0.189 0.000 2.630 7 M HA -0.082 4.398 4.480 0.000 0.000 0.254 7 M C 2.150 178.354 176.300 -0.160 0.000 1.092 7 M CA 0.911 56.110 55.300 -0.169 0.000 1.087 7 M CB -0.797 31.746 32.600 -0.095 0.000 1.453 7 M HN 0.325 nan 8.290 nan 0.000 0.509 8 R N -0.073 120.343 120.500 -0.141 0.000 2.052 8 R HA -0.082 4.258 4.340 0.000 0.000 0.224 8 R C 2.101 178.281 176.300 -0.199 0.000 1.149 8 R CA 0.822 56.864 56.100 -0.098 0.000 0.962 8 R CB -0.546 29.755 30.300 0.002 0.000 0.856 8 R HN 0.228 nan 8.270 nan 0.000 0.433 9 L N 2.194 123.214 121.223 -0.338 0.000 2.010 9 L HA -0.249 4.092 4.340 0.000 0.000 0.219 9 L C 1.816 178.193 176.870 -0.821 0.000 1.077 9 L CA 2.004 56.337 54.840 -0.845 0.000 0.773 9 L CB -0.431 40.893 42.059 -1.226 0.000 0.892 9 L HN 0.083 nan 8.230 nan 0.000 0.436 10 K N -1.264 118.662 120.400 -0.790 0.000 2.148 10 K HA -0.122 4.198 4.320 0.000 0.000 0.204 10 K C 2.334 178.574 176.600 -0.600 0.000 1.050 10 K CA 1.290 57.064 56.287 -0.854 0.000 0.942 10 K CB -0.261 31.871 32.500 -0.613 0.000 0.724 10 K HN 0.439 nan 8.250 nan 0.000 0.446 11 S N 1.149 116.642 115.700 -0.345 0.000 2.371 11 S HA -0.146 4.324 4.470 0.000 0.000 0.224 11 S C 1.408 175.900 174.600 -0.181 0.000 1.029 11 S CA 1.366 59.454 58.200 -0.185 0.000 0.978 11 S CB -0.177 62.960 63.200 -0.105 0.000 0.833 11 S HN 0.174 nan 8.310 nan 0.000 0.466 12 D N 1.326 121.602 120.400 -0.207 0.000 2.123 12 D HA -0.064 4.577 4.640 0.000 0.000 0.196 12 D C 1.919 178.119 176.300 -0.168 0.000 0.992 12 D CA 1.054 54.976 54.000 -0.131 0.000 0.833 12 D CB -0.357 40.403 40.800 -0.067 0.000 0.954 12 D HN 0.383 nan 8.370 nan 0.000 0.455 13 L N -1.018 119.982 121.223 -0.371 0.000 2.044 13 L HA -0.062 4.278 4.340 0.000 0.000 0.205 13 L C 2.177 178.966 176.870 -0.135 0.000 1.075 13 L CA 0.914 55.544 54.840 -0.350 0.000 0.747 13 L CB -0.253 41.419 42.059 -0.645 0.000 0.903 13 L HN 0.047 nan 8.230 nan 0.000 0.435 14 F N -0.892 119.060 119.950 0.003 0.000 2.289 14 F HA 0.042 4.569 4.527 0.000 0.000 0.280 14 F C 2.232 178.048 175.800 0.028 0.000 1.045 14 F CA 0.230 58.250 58.000 0.033 0.000 1.236 14 F CB -0.483 38.534 39.000 0.028 0.000 1.116 14 F HN -0.062 nan 8.300 nan 0.000 0.550 15 N N 0.404 119.222 118.700 0.196 0.000 2.069 15 N HA -0.143 4.597 4.740 0.000 0.000 0.191 15 N C 1.782 177.338 175.510 0.078 0.000 1.031 15 N CA 1.241 54.360 53.050 0.114 0.000 0.852 15 N CB -0.144 38.383 38.487 0.066 0.000 1.018 15 N HN 0.148 nan 8.380 nan 0.000 0.423 16 R N 0.650 121.180 120.500 0.049 0.000 2.080 16 R HA 0.096 4.436 4.340 0.000 0.000 0.222 16 R C 0.466 176.796 176.300 0.050 0.000 1.107 16 R CA 0.525 56.646 56.100 0.036 0.000 0.980 16 R CB 0.078 30.386 30.300 0.014 0.000 0.879 16 R HN 0.236 nan 8.270 nan 0.000 0.439 17 S N 1.561 117.299 115.700 0.063 0.000 2.614 17 S HA 0.302 4.773 4.470 0.000 0.000 0.265 17 S C -2.359 172.297 174.600 0.094 0.000 1.303 17 S CA -1.416 56.830 58.200 0.076 0.000 1.000 17 S CB 0.788 64.039 63.200 0.085 0.000 0.935 17 S HN -0.021 nan 8.310 nan 0.000 0.551 18 P HA 0.243 nan 4.420 nan 0.000 0.274 18 P C -0.464 176.909 177.300 0.120 0.000 1.231 18 P CA -0.418 62.736 63.100 0.089 0.000 0.790 18 P CB 0.313 32.055 31.700 0.070 0.000 0.951 19 M N 1.645 121.315 119.600 0.116 0.000 2.245 19 M HA 0.070 4.550 4.480 0.000 0.000 0.344 19 M C 0.293 176.688 176.300 0.160 0.000 1.170 19 M CA 0.020 55.409 55.300 0.148 0.000 1.135 19 M CB -0.033 32.638 32.600 0.117 0.000 1.574 19 M HN 0.401 nan 8.290 nan 0.000 0.452 20 Y N 5.959 126.296 120.300 0.062 0.000 2.569 20 Y HA 0.099 4.649 4.550 0.001 0.000 0.332 20 Y C -1.328 174.557 175.900 -0.025 0.000 1.120 20 Y CA -1.289 56.806 58.100 -0.009 0.000 1.416 20 Y CB 0.621 39.059 38.460 -0.036 0.000 1.210 20 Y HN 0.468 nan 8.280 nan 0.000 0.528 21 P HA 0.260 nan 4.420 nan 0.000 0.262 21 P C 0.149 177.092 177.300 -0.596 0.000 1.304 21 P CA 0.874 63.744 63.100 -0.382 0.000 0.859 21 P CB 0.246 31.817 31.700 -0.215 0.000 1.310 22 G N 1.462 109.336 108.800 -1.542 0.000 2.710 22 G HA2 -0.096 3.864 3.960 0.000 0.000 0.668 22 G HA3 -0.096 3.864 3.960 0.000 0.000 0.668 22 G C -3.190 171.102 174.900 -1.013 0.000 1.320 22 G CA -0.820 43.455 45.100 -1.375 0.000 0.860 22 G HN 0.104 nan 8.290 nan 0.000 0.538 23 P HA 0.462 nan 4.420 nan 0.000 0.277 23 P C 0.272 177.475 177.300 -0.162 0.000 1.240 23 P CA 0.489 63.383 63.100 -0.343 0.000 0.798 23 P CB 1.363 32.820 31.700 -0.405 0.000 0.979 24 T N -2.071 112.441 114.554 -0.070 0.000 2.858 24 T HA 0.379 4.730 4.350 0.000 0.000 0.285 24 T C 1.141 175.856 174.700 0.025 0.000 1.052 24 T CA -0.831 61.274 62.100 0.009 0.000 1.009 24 T CB 1.411 70.278 68.868 -0.003 0.000 1.241 24 T HN 0.183 nan 8.240 nan 0.000 0.542 25 K N 0.056 120.483 120.400 0.045 0.000 2.097 25 K HA -0.095 4.225 4.320 0.000 0.000 0.206 25 K C 1.460 178.046 176.600 -0.023 0.000 1.049 25 K CA 1.523 57.826 56.287 0.028 0.000 0.933 25 K CB -0.148 32.364 32.500 0.021 0.000 0.717 25 K HN 0.522 nan 8.250 nan 0.000 0.442 26 D N 0.803 121.192 120.400 -0.018 0.000 2.183 26 D HA -0.103 4.538 4.640 0.000 0.000 0.203 26 D C 0.188 176.476 176.300 -0.019 0.000 0.969 26 D CA 1.149 55.134 54.000 -0.025 0.000 0.842 26 D CB 0.024 40.814 40.800 -0.017 0.000 0.957 26 D HN 0.158 nan 8.370 nan 0.000 0.484 27 D N 0.409 120.801 120.400 -0.014 0.000 2.502 27 D HA 0.160 4.800 4.640 0.000 0.000 0.301 27 D C -2.564 173.726 176.300 -0.017 0.000 1.202 27 D CA -2.024 51.971 54.000 -0.009 0.000 0.878 27 D CB 1.155 41.959 40.800 0.005 0.000 1.062 27 D HN -0.092 nan 8.370 nan 0.000 0.499 28 P HA 0.223 nan 4.420 nan 0.000 0.272 28 P C -0.932 176.361 177.300 -0.012 0.000 1.240 28 P CA -0.703 62.394 63.100 -0.005 0.000 0.791 28 P CB 1.274 32.992 31.700 0.030 0.000 0.978 29 L N 0.724 121.936 121.223 -0.018 0.000 2.436 29 L HA 0.425 4.765 4.340 0.000 0.000 0.268 29 L C -0.597 176.301 176.870 0.045 0.000 0.974 29 L CA -0.100 54.739 54.840 -0.001 0.000 0.826 29 L CB 1.919 43.939 42.059 -0.065 0.000 1.291 29 L HN 0.241 nan 8.230 nan 0.000 0.406 30 T N 3.981 118.582 114.554 0.079 0.000 2.771 30 T HA 0.597 4.948 4.350 0.000 0.000 0.291 30 T C -0.581 174.213 174.700 0.157 0.000 0.954 30 T CA -0.285 61.872 62.100 0.096 0.000 1.045 30 T CB 1.055 69.969 68.868 0.077 0.000 0.917 30 T HN 0.335 nan 8.240 nan 0.000 0.484 31 V N 4.283 124.286 119.914 0.148 0.000 2.407 31 V HA 0.369 4.489 4.120 0.000 0.000 0.291 31 V C 0.299 176.476 176.094 0.139 0.000 1.018 31 V CA -0.844 61.576 62.300 0.200 0.000 0.842 31 V CB 1.784 33.707 31.823 0.166 0.000 0.996 31 V HN 0.954 nan 8.190 nan 0.000 0.426 32 T N 6.702 121.338 114.554 0.137 0.000 2.806 32 T HA 0.633 4.983 4.350 0.000 0.000 0.290 32 T C -0.397 174.320 174.700 0.028 0.000 0.966 32 T CA -0.206 61.934 62.100 0.067 0.000 1.060 32 T CB 1.118 70.013 68.868 0.045 0.000 0.927 32 T HN 0.384 nan 8.240 nan 0.000 0.485 33 L N 2.247 123.455 121.223 -0.026 0.000 2.362 33 L HA 0.827 5.167 4.340 0.000 0.000 0.271 33 L C -0.020 176.739 176.870 -0.184 0.000 1.002 33 L CA -0.505 54.252 54.840 -0.137 0.000 0.818 33 L CB 1.857 43.842 42.059 -0.124 0.000 1.298 33 L HN 0.868 nan 8.230 nan 0.000 0.420 34 G N 2.405 110.989 108.800 -0.362 0.000 2.755 34 G HA2 0.543 4.503 3.960 0.000 0.000 0.297 34 G HA3 0.543 4.503 3.960 0.000 0.000 0.297 34 G C -1.944 172.672 174.900 -0.473 0.000 1.441 34 G CA -0.378 44.560 45.100 -0.269 0.000 0.964 34 G HN 0.278 nan 8.290 nan 0.000 0.540 35 F N 0.686 120.543 119.950 -0.155 0.000 2.469 35 F HA 0.595 5.122 4.527 0.000 0.000 0.332 35 F C 0.567 176.315 175.800 -0.087 0.000 1.103 35 F CA -0.620 57.276 58.000 -0.173 0.000 0.979 35 F CB 2.979 41.773 39.000 -0.342 0.000 1.137 35 F HN 0.240 nan 8.300 nan 0.000 0.463 36 T N 4.683 119.310 114.554 0.120 0.000 2.788 36 T HA 0.353 4.703 4.350 0.000 0.000 0.296 36 T C -0.780 173.906 174.700 -0.024 0.000 1.009 36 T CA -0.405 61.708 62.100 0.022 0.000 0.949 36 T CB 0.676 69.527 68.868 -0.028 0.000 0.946 36 T HN 0.304 nan 8.240 nan 0.000 0.453 37 L N 4.165 125.416 121.223 0.047 0.000 2.281 37 L HA 0.336 4.676 4.340 0.000 0.000 0.285 37 L C 1.081 178.038 176.870 0.145 0.000 1.074 37 L CA 0.472 55.385 54.840 0.122 0.000 0.817 37 L CB 0.767 42.907 42.059 0.134 0.000 1.168 37 L HN 0.641 nan 8.230 nan 0.000 0.434 38 Q N 1.931 121.738 119.800 0.013 0.000 2.390 38 Q HA 0.216 4.556 4.340 0.000 0.000 0.216 38 Q C -0.454 175.342 176.000 -0.341 0.000 0.916 38 Q CA 0.331 56.052 55.803 -0.138 0.000 0.911 38 Q CB 0.813 29.420 28.738 -0.219 0.000 1.035 38 Q HN 0.668 nan 8.270 nan 0.000 0.541 39 D N -0.780 119.532 120.400 -0.147 0.000 2.769 39 D HA 0.281 4.922 4.640 0.000 0.000 0.219 39 D C -1.625 174.738 176.300 0.106 0.000 1.245 39 D CA -0.414 53.480 54.000 -0.178 0.000 0.801 39 D CB 1.582 42.300 40.800 -0.137 0.000 1.598 39 D HN -0.051 nan 8.370 nan 0.000 0.485 40 I N 3.748 124.448 120.570 0.217 0.000 2.297 40 I HA 0.166 4.337 4.170 0.000 0.000 0.291 40 I C 1.272 177.525 176.117 0.228 0.000 1.033 40 I CA -0.533 60.845 61.300 0.131 0.000 1.253 40 I CB 1.600 39.573 38.000 -0.044 0.000 1.396 40 I HN 0.271 nan 8.210 nan 0.000 0.476 41 V N 5.196 125.197 119.914 0.145 0.000 2.599 41 V HA 0.055 4.175 4.120 0.000 0.000 0.245 41 V C 0.717 176.948 176.094 0.229 0.000 1.046 41 V CA 1.080 63.475 62.300 0.158 0.000 1.065 41 V CB -0.259 31.610 31.823 0.076 0.000 0.703 41 V HN 0.678 nan 8.190 nan 0.000 0.464 42 K N -0.257 120.243 120.400 0.167 0.000 2.543 42 K HA 0.666 4.986 4.320 0.000 0.000 0.255 42 K C -1.713 174.906 176.600 0.032 0.000 0.934 42 K CA -0.268 56.114 56.287 0.160 0.000 0.810 42 K CB 2.219 34.772 32.500 0.089 0.000 1.315 42 K HN 0.144 nan 8.250 nan 0.000 0.433 43 A N 3.077 125.933 122.820 0.060 0.000 2.357 43 A HA 0.335 4.655 4.320 0.000 0.000 0.295 43 A C -1.613 175.994 177.584 0.037 0.000 1.121 43 A CA -0.599 51.421 52.037 -0.028 0.000 0.742 43 A CB 1.158 20.096 19.000 -0.104 0.000 1.181 43 A HN 0.650 nan 8.150 nan 0.000 0.454 44 D N 2.600 122.997 120.400 -0.005 0.000 2.441 44 D HA 0.268 4.908 4.640 0.000 0.000 0.231 44 D C 1.063 177.358 176.300 -0.008 0.000 1.073 44 D CA 0.210 54.214 54.000 0.006 0.000 0.850 44 D CB 1.350 42.147 40.800 -0.004 0.000 1.062 44 D HN 0.392 nan 8.370 nan 0.000 0.524 45 S N 1.502 117.206 115.700 0.007 0.000 2.603 45 S HA -0.073 4.397 4.470 0.000 0.000 0.220 45 S C 1.519 176.116 174.600 -0.004 0.000 0.967 45 S CA 0.501 58.700 58.200 -0.003 0.000 0.920 45 S CB -0.139 63.064 63.200 0.006 0.000 0.773 45 S HN 0.328 nan 8.310 nan 0.000 0.529 46 S N 1.297 116.995 115.700 -0.002 0.000 2.486 46 S HA 0.005 4.475 4.470 0.000 0.000 0.220 46 S C 1.628 176.223 174.600 -0.008 0.000 1.011 46 S CA 0.657 58.855 58.200 -0.003 0.000 0.921 46 S CB -0.559 62.642 63.200 0.002 0.000 0.785 46 S HN 0.681 nan 8.310 nan 0.000 0.517 47 T N -2.016 112.530 114.554 -0.014 0.000 3.003 47 T HA 0.299 4.650 4.350 0.000 0.000 0.261 47 T C 0.078 174.759 174.700 -0.033 0.000 1.003 47 T CA -0.183 61.905 62.100 -0.020 0.000 0.917 47 T CB -0.430 68.427 68.868 -0.019 0.000 1.084 47 T HN 0.214 nan 8.240 nan 0.000 0.522 48 N N 2.382 121.058 118.700 -0.040 0.000 2.696 48 N HA -0.126 4.615 4.740 0.000 0.000 0.256 48 N C -1.047 174.399 175.510 -0.105 0.000 1.031 48 N CA 0.851 53.863 53.050 -0.063 0.000 0.730 48 N CB -1.242 37.216 38.487 -0.048 0.000 0.894 48 N HN 0.772 nan 8.380 nan 0.000 0.544 49 E N -0.698 119.431 120.200 -0.118 0.000 2.248 49 E HA 0.640 4.990 4.350 0.000 0.000 0.267 49 E C -0.571 175.897 176.600 -0.220 0.000 0.877 49 E CA -0.880 55.412 56.400 -0.180 0.000 0.759 49 E CB 2.388 32.027 29.700 -0.101 0.000 1.182 49 E HN -0.043 nan 8.360 nan 0.000 0.418 50 V N 2.355 122.024 119.914 -0.408 0.000 2.680 50 V HA 0.291 4.411 4.120 0.000 0.000 0.309 50 V C -0.996 174.973 176.094 -0.208 0.000 1.052 50 V CA -0.873 61.218 62.300 -0.348 0.000 0.908 50 V CB 2.130 33.680 31.823 -0.454 0.000 1.001 50 V HN 0.640 nan 8.190 nan 0.000 0.431 51 D N 4.164 124.532 120.400 -0.052 0.000 2.256 51 D HA 0.641 5.281 4.640 0.000 0.000 0.240 51 D C -0.588 175.777 176.300 0.108 0.000 1.062 51 D CA -0.034 54.005 54.000 0.065 0.000 0.832 51 D CB 1.693 42.521 40.800 0.046 0.000 1.135 51 D HN 0.275 nan 8.370 nan 0.000 0.484 52 L N 1.206 122.554 121.223 0.208 0.000 2.333 52 L HA 0.671 5.011 4.340 0.000 0.000 0.269 52 L C -0.533 176.431 176.870 0.156 0.000 1.010 52 L CA -1.236 53.734 54.840 0.217 0.000 0.818 52 L CB 2.085 44.347 42.059 0.338 0.000 1.306 52 L HN -0.018 nan 8.230 nan 0.000 0.430 53 V N 2.184 122.162 119.914 0.107 0.000 2.487 53 V HA 0.571 4.691 4.120 0.000 0.000 0.298 53 V C -1.147 174.961 176.094 0.023 0.000 1.028 53 V CA -0.526 61.751 62.300 -0.037 0.000 0.860 53 V CB 1.553 33.339 31.823 -0.061 0.000 0.991 53 V HN 0.704 nan 8.190 nan 0.000 0.427 54 Y N 2.803 123.099 120.300 -0.008 0.000 2.656 54 Y HA 0.753 5.303 4.550 0.000 0.000 0.334 54 Y C -1.627 174.292 175.900 0.032 0.000 1.179 54 Y CA -2.052 56.009 58.100 -0.066 0.000 1.050 54 Y CB 1.089 39.576 38.460 0.045 0.000 1.308 54 Y HN 0.512 nan 8.280 nan 0.000 0.456 55 Y N 0.533 120.971 120.300 0.230 0.000 2.361 55 Y HA 0.516 5.066 4.550 0.000 0.000 0.332 55 Y C -0.094 175.873 175.900 0.112 0.000 1.101 55 Y CA -1.127 57.027 58.100 0.089 0.000 1.137 55 Y CB 2.024 40.481 38.460 -0.005 0.000 1.207 55 Y HN 0.691 nan 8.280 nan 0.000 0.463 56 E N 3.170 123.431 120.200 0.102 0.000 2.141 56 E HA 0.127 4.477 4.350 0.000 0.000 0.259 56 E C -1.296 175.133 176.600 -0.285 0.000 0.883 56 E CA -0.679 55.561 56.400 -0.267 0.000 0.744 56 E CB 1.094 30.639 29.700 -0.259 0.000 1.150 56 E HN 0.665 nan 8.360 nan 0.000 0.420 57 Q N 3.631 123.264 119.800 -0.278 0.000 2.295 57 Q HA 0.139 4.480 4.340 0.000 0.000 0.259 57 Q C -0.939 174.964 176.000 -0.161 0.000 0.976 57 Q CA -0.001 55.694 55.803 -0.181 0.000 0.923 57 Q CB 0.943 29.612 28.738 -0.116 0.000 1.185 57 Q HN 0.569 nan 8.270 nan 0.000 0.410 58 Q N 3.455 123.230 119.800 -0.041 0.000 2.353 58 Q HA 0.544 4.884 4.340 0.000 0.000 0.268 58 Q C -1.072 175.042 176.000 0.190 0.000 1.045 58 Q CA -0.613 55.268 55.803 0.131 0.000 0.811 58 Q CB 2.503 31.431 28.738 0.316 0.000 1.305 58 Q HN 0.429 nan 8.270 nan 0.000 0.447 59 R N 1.864 122.495 120.500 0.217 0.000 2.574 59 R HA 0.584 4.924 4.340 0.000 0.000 0.288 59 R C -1.539 174.949 176.300 0.315 0.000 1.004 59 R CA -0.529 55.633 56.100 0.103 0.000 0.895 59 R CB 1.642 31.940 30.300 -0.004 0.000 1.191 59 R HN 0.738 nan 8.270 nan 0.000 0.444 60 W N 1.258 122.585 121.300 0.045 0.000 2.961 60 W HA 0.615 5.276 4.660 0.000 0.000 0.368 60 W C -1.816 174.705 176.519 0.004 0.000 1.213 60 W CA -1.028 56.346 57.345 0.047 0.000 1.173 60 W CB 1.100 30.637 29.460 0.129 0.000 1.487 60 W HN 0.286 nan 8.180 nan 0.000 0.585 61 K N 1.633 122.145 120.400 0.187 0.000 2.553 61 K HA 0.575 4.895 4.320 0.000 0.000 0.250 61 K C -1.989 174.633 176.600 0.036 0.000 0.953 61 K CA -0.577 55.710 56.287 -0.000 0.000 0.800 61 K CB 1.598 34.075 32.500 -0.039 0.000 1.243 61 K HN 0.706 nan 8.250 nan 0.000 0.435 62 L N 3.866 125.068 121.223 -0.035 0.000 2.341 62 L HA 0.358 4.699 4.340 0.000 0.000 0.278 62 L C 0.654 177.470 176.870 -0.090 0.000 1.005 62 L CA -0.983 53.785 54.840 -0.119 0.000 0.818 62 L CB 1.687 43.610 42.059 -0.226 0.000 1.259 62 L HN 0.678 nan 8.230 nan 0.000 0.418 63 N N 0.259 118.911 118.700 -0.081 0.000 2.309 63 N HA -0.128 4.612 4.740 0.000 0.000 0.182 63 N C 1.572 177.073 175.510 -0.015 0.000 1.018 63 N CA 1.188 54.211 53.050 -0.044 0.000 0.876 63 N CB 0.032 38.503 38.487 -0.027 0.000 0.972 63 N HN 0.627 nan 8.380 nan 0.000 0.434 64 S N -0.396 115.285 115.700 -0.031 0.000 2.603 64 S HA 0.085 4.555 4.470 0.000 0.000 0.229 64 S C 1.292 175.937 174.600 0.076 0.000 0.972 64 S CA 0.340 58.553 58.200 0.022 0.000 0.935 64 S CB -0.099 63.110 63.200 0.015 0.000 0.769 64 S HN 0.240 nan 8.310 nan 0.000 0.536 65 L N 0.339 121.605 121.223 0.071 0.000 2.818 65 L HA 0.433 4.773 4.340 0.000 0.000 0.243 65 L C 0.145 177.141 176.870 0.211 0.000 1.185 65 L CA -0.104 54.842 54.840 0.175 0.000 0.988 65 L CB -0.120 42.031 42.059 0.153 0.000 1.292 65 L HN 0.262 nan 8.230 nan 0.000 0.519 66 M N 0.374 120.050 119.600 0.127 0.000 2.314 66 M HA 0.350 4.831 4.480 0.000 0.000 0.342 66 M C -0.905 175.551 176.300 0.259 0.000 1.171 66 M CA -0.204 55.128 55.300 0.053 0.000 1.098 66 M CB 1.325 33.914 32.600 -0.018 0.000 1.559 66 M HN 0.145 nan 8.290 nan 0.000 0.459 67 W N 1.050 122.397 121.300 0.078 0.000 3.137 67 W HA 0.502 5.162 4.660 0.000 0.000 0.324 67 W C -1.902 174.735 176.519 0.198 0.000 1.253 67 W CA -0.990 56.432 57.345 0.128 0.000 1.183 67 W CB 0.436 29.905 29.460 0.016 0.000 1.424 67 W HN 0.400 nan 8.180 nan 0.000 0.566 68 D N 2.834 123.491 120.400 0.428 0.000 2.339 68 D HA 0.312 4.952 4.640 0.000 0.000 0.241 68 D C -1.435 175.125 176.300 0.433 0.000 1.183 68 D CA -2.377 51.783 54.000 0.268 0.000 0.859 68 D CB 1.898 42.807 40.800 0.182 0.000 1.067 68 D HN 0.059 nan 8.370 nan 0.000 0.484 69 P HA -0.169 nan 4.420 nan 0.000 0.216 69 P C 0.979 178.416 177.300 0.229 0.000 1.154 69 P CA 1.140 64.415 63.100 0.291 0.000 0.865 69 P CB 0.186 31.852 31.700 -0.056 0.000 0.789 70 N N -0.425 118.341 118.700 0.110 0.000 2.272 70 N HA -0.205 4.535 4.740 0.000 0.000 0.185 70 N C 1.551 177.069 175.510 0.013 0.000 1.014 70 N CA 0.992 54.071 53.050 0.048 0.000 0.870 70 N CB -0.340 38.157 38.487 0.017 0.000 0.975 70 N HN 0.303 nan 8.380 nan 0.000 0.433 71 E N -0.520 119.690 120.200 0.017 0.000 2.482 71 E HA -0.023 4.328 4.350 0.000 0.000 0.196 71 E C -0.172 176.086 176.600 -0.569 0.000 1.047 71 E CA 0.512 56.765 56.400 -0.244 0.000 0.869 71 E CB 0.203 29.743 29.700 -0.267 0.000 0.836 71 E HN 0.415 nan 8.360 nan 0.000 0.520 72 Y N -1.811 118.511 120.300 0.035 0.000 2.777 72 Y HA 0.302 4.853 4.550 0.000 0.000 0.248 72 Y C 0.715 176.609 175.900 -0.010 0.000 1.127 72 Y CA -0.158 57.926 58.100 -0.026 0.000 1.149 72 Y CB 1.486 39.881 38.460 -0.109 0.000 1.230 72 Y HN 0.021 nan 8.280 nan 0.000 0.586 73 G N 1.712 110.564 108.800 0.087 0.000 2.212 73 G HA2 -0.359 3.601 3.960 0.000 0.000 0.255 73 G HA3 -0.359 3.601 3.960 0.000 0.000 0.255 73 G C 0.269 175.219 174.900 0.085 0.000 1.062 73 G CA 0.294 45.433 45.100 0.064 0.000 0.815 73 G HN 0.537 nan 8.290 nan 0.000 0.497 74 N N -1.432 117.329 118.700 0.103 0.000 2.740 74 N HA -0.195 4.545 4.740 0.000 0.000 0.248 74 N C 0.236 175.823 175.510 0.130 0.000 1.062 74 N CA 1.376 54.481 53.050 0.092 0.000 0.704 74 N CB -1.382 37.133 38.487 0.047 0.000 0.968 74 N HN 0.880 nan 8.380 nan 0.000 0.547 75 I N 1.058 121.753 120.570 0.208 0.000 2.337 75 I HA 0.069 4.239 4.170 0.000 0.000 0.291 75 I C 1.760 178.156 176.117 0.465 0.000 1.046 75 I CA 0.231 61.682 61.300 0.252 0.000 1.324 75 I CB 0.987 39.074 38.000 0.145 0.000 1.409 75 I HN 0.287 nan 8.210 nan 0.000 0.494 76 T N 0.291 115.048 114.554 0.338 0.000 3.044 76 T HA 0.178 4.528 4.350 0.000 0.000 0.250 76 T C 0.001 174.978 174.700 0.461 0.000 1.081 76 T CA -0.021 62.246 62.100 0.278 0.000 1.040 76 T CB -0.126 68.788 68.868 0.077 0.000 0.962 76 T HN 0.695 nan 8.240 nan 0.000 0.506 77 D N 0.449 121.161 120.400 0.521 0.000 2.725 77 D HA 0.536 5.176 4.640 0.000 0.000 0.292 77 D C -0.904 175.643 176.300 0.413 0.000 1.288 77 D CA -1.197 53.067 54.000 0.441 0.000 0.784 77 D CB 0.491 41.386 40.800 0.158 0.000 1.308 77 D HN 0.299 nan 8.370 nan 0.000 0.429 78 F N -3.021 117.031 119.950 0.170 0.000 2.773 78 F HA 0.820 5.348 4.527 0.001 0.000 0.314 78 F C -1.253 174.586 175.800 0.065 0.000 1.160 78 F CA -1.278 56.762 58.000 0.067 0.000 0.920 78 F CB 1.097 40.087 39.000 -0.018 0.000 1.323 78 F HN 0.275 nan 8.300 nan 0.000 0.457 79 R N 0.530 121.191 120.500 0.269 0.000 2.540 79 R HA 0.792 5.132 4.340 0.000 0.000 0.287 79 R C -0.851 175.629 176.300 0.300 0.000 0.980 79 R CA -0.570 55.623 56.100 0.155 0.000 0.966 79 R CB 1.753 32.117 30.300 0.107 0.000 1.106 79 R HN 0.924 nan 8.270 nan 0.000 0.480 80 T N -0.258 114.405 114.554 0.182 0.000 2.889 80 T HA 0.296 4.646 4.350 0.000 0.000 0.315 80 T C -1.023 173.713 174.700 0.059 0.000 1.291 80 T CA -0.594 61.623 62.100 0.196 0.000 1.028 80 T CB 1.101 70.185 68.868 0.361 0.000 1.235 80 T HN 0.513 nan 8.240 nan 0.000 0.491 81 S N 2.121 117.838 115.700 0.028 0.000 2.549 81 S HA 0.388 4.859 4.470 0.000 0.000 0.286 81 S C 1.711 176.257 174.600 -0.090 0.000 1.314 81 S CA 0.246 58.432 58.200 -0.023 0.000 1.062 81 S CB 0.330 63.517 63.200 -0.021 0.000 0.865 81 S HN 0.981 nan 8.310 nan 0.000 0.498 82 A N 4.672 127.404 122.820 -0.147 0.000 2.070 82 A HA 0.128 4.448 4.320 0.000 0.000 0.220 82 A C 2.260 179.712 177.584 -0.219 0.000 1.159 82 A CA 1.623 53.479 52.037 -0.301 0.000 0.656 82 A CB -1.104 17.555 19.000 -0.569 0.000 0.800 82 A HN 1.311 nan 8.150 nan 0.000 0.453 83 A N -0.418 122.317 122.820 -0.141 0.000 2.119 83 A HA 0.003 4.323 4.320 0.000 0.000 0.216 83 A C 1.371 178.885 177.584 -0.116 0.000 1.152 83 A CA 1.293 53.264 52.037 -0.109 0.000 0.708 83 A CB -0.263 18.695 19.000 -0.071 0.000 0.805 83 A HN 0.396 nan 8.150 nan 0.000 0.460 84 D N -0.096 120.211 120.400 -0.156 0.000 2.347 84 D HA 0.104 4.745 4.640 0.000 0.000 0.215 84 D C 0.926 177.005 176.300 -0.370 0.000 0.976 84 D CA 0.723 54.564 54.000 -0.265 0.000 0.884 84 D CB -0.022 40.587 40.800 -0.319 0.000 0.915 84 D HN 0.741 nan 8.370 nan 0.000 0.526 85 I N -4.678 115.773 120.570 -0.197 0.000 3.264 85 I HA 0.551 4.721 4.170 0.000 0.000 0.309 85 I C -0.631 175.559 176.117 0.121 0.000 1.099 85 I CA -1.484 59.791 61.300 -0.042 0.000 0.989 85 I CB 1.490 39.521 38.000 0.051 0.000 1.250 85 I HN -0.228 nan 8.210 nan 0.000 0.478 86 W N 2.510 123.870 121.300 0.100 0.000 2.261 86 W HA 0.615 5.275 4.660 0.000 0.000 0.323 86 W C -0.646 175.903 176.519 0.050 0.000 1.243 86 W CA 0.343 57.756 57.345 0.114 0.000 1.210 86 W CB 1.178 30.810 29.460 0.287 0.000 1.149 86 W HN 0.766 nan 8.180 nan 0.000 0.562 87 T N 3.920 117.878 114.554 -0.994 0.000 2.903 87 T HA 0.546 4.896 4.350 0.000 0.000 0.299 87 T C -2.724 170.852 174.700 -1.873 0.000 1.093 87 T CA -2.123 59.263 62.100 -1.189 0.000 1.002 87 T CB 1.618 70.167 68.868 -0.532 0.000 1.127 87 T HN 0.321 nan 8.240 nan 0.000 0.488 88 P HA 0.227 nan 4.420 nan 0.000 0.275 88 P C -0.347 176.727 177.300 -0.377 0.000 1.227 88 P CA -0.210 62.352 63.100 -0.897 0.000 0.781 88 P CB 0.557 31.953 31.700 -0.507 0.000 0.906 89 D N 3.026 123.353 120.400 -0.121 0.000 2.934 89 D HA 0.045 4.686 4.640 0.000 0.000 0.237 89 D C 0.119 176.506 176.300 0.145 0.000 1.158 89 D CA -0.197 53.825 54.000 0.036 0.000 0.971 89 D CB -0.494 40.395 40.800 0.149 0.000 1.123 89 D HN 0.100 nan 8.370 nan 0.000 0.467 90 I N 1.465 122.097 120.570 0.104 0.000 2.452 90 I HA 0.136 4.306 4.170 0.000 0.000 0.287 90 I C 0.464 176.722 176.117 0.234 0.000 1.079 90 I CA 0.088 61.498 61.300 0.183 0.000 1.387 90 I CB 0.495 38.576 38.000 0.135 0.000 1.404 90 I HN 0.018 nan 8.210 nan 0.000 0.522 91 T N 4.844 119.573 114.554 0.291 0.000 2.900 91 T HA 0.609 4.959 4.350 0.000 0.000 0.295 91 T C 0.062 174.819 174.700 0.096 0.000 1.044 91 T CA -0.645 61.599 62.100 0.241 0.000 0.995 91 T CB 2.047 71.058 68.868 0.238 0.000 1.072 91 T HN 0.658 nan 8.240 nan 0.000 0.473 92 A N 1.410 124.176 122.820 -0.091 0.000 2.488 92 A HA 0.382 4.703 4.320 0.000 0.000 0.249 92 A C 0.091 177.648 177.584 -0.045 0.000 1.083 92 A CA -0.045 51.666 52.037 -0.544 0.000 0.768 92 A CB -0.175 18.510 19.000 -0.525 0.000 1.017 92 A HN 0.884 nan 8.150 nan 0.000 0.496 93 Y N 1.326 121.533 120.300 -0.155 0.000 2.490 93 Y HA 0.098 4.649 4.550 0.001 0.000 0.281 93 Y C 1.553 177.485 175.900 0.053 0.000 1.174 93 Y CA 0.420 58.563 58.100 0.071 0.000 1.295 93 Y CB -0.040 38.460 38.460 0.067 0.000 1.062 93 Y HN 0.743 nan 8.280 nan 0.000 0.522 94 S N -1.795 113.981 115.700 0.127 0.000 2.941 94 S HA 0.207 4.678 4.470 0.000 0.000 0.248 94 S C 0.087 174.765 174.600 0.131 0.000 0.962 94 S CA -0.539 57.735 58.200 0.124 0.000 1.092 94 S CB -0.615 62.663 63.200 0.129 0.000 1.113 94 S HN 0.117 nan 8.310 nan 0.000 0.512 95 S N 1.311 117.066 115.700 0.091 0.000 2.593 95 S HA 0.468 4.938 4.470 0.000 0.000 0.269 95 S C 1.035 175.683 174.600 0.079 0.000 1.334 95 S CA 0.319 58.584 58.200 0.109 0.000 1.015 95 S CB 1.002 64.238 63.200 0.061 0.000 0.912 95 S HN 0.658 nan 8.310 nan 0.000 0.541 96 T N -1.457 113.140 114.554 0.072 0.000 2.975 96 T HA 0.383 4.733 4.350 0.000 0.000 0.257 96 T C 0.418 175.133 174.700 0.024 0.000 1.003 96 T CA -0.433 61.689 62.100 0.037 0.000 0.932 96 T CB -0.077 68.804 68.868 0.022 0.000 1.087 96 T HN 0.650 nan 8.240 nan 0.000 0.512 97 R N 1.039 121.559 120.500 0.032 0.000 2.808 97 R HA 0.627 4.967 4.340 0.000 0.000 0.272 97 R C -3.115 173.195 176.300 0.017 0.000 0.995 97 R CA -2.160 53.952 56.100 0.019 0.000 0.917 97 R CB 1.091 31.404 30.300 0.022 0.000 1.217 97 R HN 0.055 nan 8.270 nan 0.000 0.471 98 P HA 0.045 nan 4.420 nan 0.000 0.271 98 P C -0.565 176.742 177.300 0.012 0.000 1.216 98 P CA -0.366 62.732 63.100 -0.004 0.000 0.776 98 P CB 0.566 32.258 31.700 -0.013 0.000 0.881 99 V N 3.892 123.817 119.914 0.019 0.000 2.694 99 V HA -0.076 4.044 4.120 0.000 0.000 0.306 99 V C 0.684 176.783 176.094 0.007 0.000 1.054 99 V CA 0.626 62.944 62.300 0.030 0.000 1.161 99 V CB -0.088 31.768 31.823 0.055 0.000 0.916 99 V HN 0.510 nan 8.190 nan 0.000 0.490 100 Q N 3.301 123.097 119.800 -0.007 0.000 2.314 100 Q HA 0.446 4.786 4.340 0.000 0.000 0.259 100 Q C -0.879 175.101 176.000 -0.033 0.000 0.951 100 Q CA -0.631 55.162 55.803 -0.016 0.000 0.909 100 Q CB 2.051 30.779 28.738 -0.017 0.000 1.236 100 Q HN 0.606 nan 8.270 nan 0.000 0.444 101 V N 4.794 124.696 119.914 -0.020 0.000 2.530 101 V HA 0.072 4.193 4.120 0.000 0.000 0.282 101 V C 0.835 176.912 176.094 -0.028 0.000 1.048 101 V CA 0.158 62.444 62.300 -0.023 0.000 0.997 101 V CB 0.760 32.586 31.823 0.004 0.000 0.987 101 V HN 0.785 nan 8.190 nan 0.000 0.477 102 L N 3.705 124.903 121.223 -0.041 0.000 2.693 102 L HA 0.251 4.592 4.340 0.000 0.000 0.235 102 L C 0.805 177.656 176.870 -0.032 0.000 1.127 102 L CA 0.201 55.020 54.840 -0.034 0.000 0.914 102 L CB 0.372 42.409 42.059 -0.036 0.000 1.193 102 L HN 0.789 nan 8.230 nan 0.000 0.502 103 S N -1.660 114.019 115.700 -0.035 0.000 2.632 103 S HA 0.710 5.180 4.470 0.000 0.000 0.289 103 S C -2.828 171.770 174.600 -0.004 0.000 1.115 103 S CA -1.433 56.743 58.200 -0.040 0.000 0.889 103 S CB 1.657 64.803 63.200 -0.090 0.000 1.116 103 S HN -0.247 nan 8.310 nan 0.000 0.486 104 P HA 0.214 nan 4.420 nan 0.000 0.269 104 P C -0.692 176.669 177.300 0.102 0.000 1.209 104 P CA -0.165 62.957 63.100 0.037 0.000 0.776 104 P CB 0.243 31.957 31.700 0.024 0.000 0.876 105 Q N 2.408 122.279 119.800 0.118 0.000 3.150 105 Q HA 0.311 4.652 4.340 0.000 0.000 0.297 105 Q C -0.259 175.807 176.000 0.110 0.000 1.382 105 Q CA 0.222 56.141 55.803 0.193 0.000 1.059 105 Q CB -0.250 28.553 28.738 0.107 0.000 1.559 105 Q HN 0.485 nan 8.270 nan 0.000 0.548 106 I N 0.327 120.994 120.570 0.163 0.000 2.498 106 I HA 0.607 4.777 4.170 0.000 0.000 0.290 106 I C -0.329 175.860 176.117 0.120 0.000 1.032 106 I CA -1.011 60.337 61.300 0.079 0.000 1.073 106 I CB 2.030 40.068 38.000 0.064 0.000 1.251 106 I HN 0.150 nan 8.210 nan 0.000 0.426 107 A N 5.645 128.470 122.820 0.008 0.000 2.322 107 A HA 0.869 5.189 4.320 0.000 0.000 0.327 107 A C -0.823 176.727 177.584 -0.058 0.000 1.134 107 A CA -0.583 51.455 52.037 0.002 0.000 0.831 107 A CB 1.636 20.557 19.000 -0.131 0.000 1.288 107 A HN 0.419 nan 8.150 nan 0.000 0.472 108 V N 1.286 121.139 119.914 -0.102 0.000 2.398 108 V HA 0.441 4.561 4.120 0.000 0.000 0.286 108 V C -0.489 175.439 176.094 -0.277 0.000 1.026 108 V CA -0.416 61.785 62.300 -0.165 0.000 0.868 108 V CB 1.306 33.065 31.823 -0.108 0.000 0.982 108 V HN 0.590 nan 8.190 nan 0.000 0.443 109 V N 4.224 123.870 119.914 -0.447 0.000 2.384 109 V HA 0.448 4.568 4.120 0.000 0.000 0.287 109 V C 0.351 176.279 176.094 -0.277 0.000 1.020 109 V CA -0.287 61.743 62.300 -0.450 0.000 0.850 109 V CB 1.808 33.253 31.823 -0.629 0.000 0.987 109 V HN 0.937 nan 8.190 nan 0.000 0.436 110 T N 2.562 116.991 114.554 -0.208 0.000 2.934 110 T HA 0.262 4.612 4.350 0.000 0.000 0.283 110 T C 1.225 175.596 174.700 -0.547 0.000 1.005 110 T CA 0.006 61.982 62.100 -0.206 0.000 1.041 110 T CB 1.033 69.767 68.868 -0.223 0.000 1.042 110 T HN 0.988 nan 8.240 nan 0.000 0.505 111 H N 0.562 119.080 119.070 -0.921 0.000 2.489 111 H HA -0.063 4.493 4.556 0.000 0.000 0.293 111 H C 1.454 176.205 175.328 -0.960 0.000 1.066 111 H CA 1.729 56.678 56.048 -1.831 0.000 1.305 111 H CB -0.125 28.753 29.762 -1.473 0.000 1.386 111 H HN 0.561 nan 8.280 nan 0.000 0.551 112 D N -0.112 119.597 120.400 -1.152 0.000 2.371 112 D HA 0.021 4.661 4.640 0.000 0.000 0.221 112 D C 1.714 177.773 176.300 -0.402 0.000 0.986 112 D CA 0.816 54.401 54.000 -0.691 0.000 0.899 112 D CB -0.450 39.998 40.800 -0.586 0.000 0.902 112 D HN 0.692 nan 8.370 nan 0.000 0.530 113 G N -0.100 108.472 108.800 -0.381 0.000 2.179 113 G HA2 -0.240 3.721 3.960 0.000 0.000 0.220 113 G HA3 -0.240 3.721 3.960 0.000 0.000 0.220 113 G C 0.316 175.094 174.900 -0.204 0.000 0.990 113 G CA 0.243 45.222 45.100 -0.203 0.000 0.646 113 G HN 0.733 nan 8.290 nan 0.000 0.517 114 S N -0.841 114.699 115.700 -0.266 0.000 2.632 114 S HA 0.788 5.259 4.470 0.000 0.000 0.267 114 S C -0.021 174.343 174.600 -0.393 0.000 1.276 114 S CA -0.235 57.785 58.200 -0.300 0.000 0.998 114 S CB 2.768 65.814 63.200 -0.257 0.000 0.953 114 S HN 1.092 nan 8.310 nan 0.000 0.547 115 V N 2.110 121.658 119.914 -0.610 0.000 2.709 115 V HA 0.523 4.643 4.120 0.000 0.000 0.308 115 V C -0.520 175.169 176.094 -0.675 0.000 1.062 115 V CA -0.638 61.210 62.300 -0.753 0.000 0.901 115 V CB 1.853 32.917 31.823 -1.265 0.000 1.003 115 V HN 0.998 nan 8.190 nan 0.000 0.425 116 M N 4.884 124.244 119.600 -0.399 0.000 2.321 116 M HA 0.682 5.162 4.480 0.000 0.000 0.315 116 M C -2.235 174.044 176.300 -0.035 0.000 1.052 116 M CA -0.607 54.565 55.300 -0.212 0.000 0.936 116 M CB 1.907 34.424 32.600 -0.137 0.000 1.639 116 M HN 0.684 nan 8.290 nan 0.000 0.433 117 F N 6.658 126.526 119.950 -0.137 0.000 2.607 117 F HA 0.549 5.077 4.527 0.001 0.000 0.322 117 F C -1.844 173.950 175.800 -0.011 0.000 1.176 117 F CA -1.062 56.918 58.000 -0.034 0.000 0.977 117 F CB 1.156 40.216 39.000 0.099 0.000 1.242 117 F HN 0.456 nan 8.300 nan 0.000 0.465 118 I N 8.233 128.585 120.570 -0.364 0.000 2.782 118 I HA 0.256 4.427 4.170 0.000 0.000 0.279 118 I C -2.534 173.303 176.117 -0.466 0.000 1.247 118 I CA -1.576 59.494 61.300 -0.383 0.000 1.062 118 I CB 1.097 38.973 38.000 -0.206 0.000 1.421 118 I HN 0.287 nan 8.210 nan 0.000 0.558 119 P HA 0.264 nan 4.420 nan 0.000 0.276 119 P C -0.340 176.853 177.300 -0.179 0.000 1.230 119 P CA -0.086 62.767 63.100 -0.413 0.000 0.776 119 P CB 1.664 33.088 31.700 -0.460 0.000 0.888 120 A N 3.972 126.727 122.820 -0.108 0.000 2.310 120 A HA 0.510 4.830 4.320 0.000 0.000 0.299 120 A C -0.084 177.427 177.584 -0.120 0.000 1.147 120 A CA -0.308 51.726 52.037 -0.005 0.000 0.818 120 A CB 0.535 19.583 19.000 0.079 0.000 1.096 120 A HN 0.600 nan 8.150 nan 0.000 0.495 121 Q N 0.519 120.144 119.800 -0.292 0.000 2.456 121 Q HA 0.503 4.843 4.340 0.000 0.000 0.284 121 Q C -0.939 174.818 176.000 -0.405 0.000 1.061 121 Q CA -0.873 54.726 55.803 -0.341 0.000 0.799 121 Q CB 2.704 31.225 28.738 -0.363 0.000 1.445 121 Q HN 0.742 nan 8.270 nan 0.000 0.411 122 R N 1.631 122.008 120.500 -0.205 0.000 2.387 122 R HA 0.541 4.882 4.340 0.000 0.000 0.314 122 R C -1.739 174.547 176.300 -0.025 0.000 0.958 122 R CA -0.612 55.417 56.100 -0.117 0.000 0.846 122 R CB 0.941 31.211 30.300 -0.049 0.000 1.147 122 R HN 0.573 nan 8.270 nan 0.000 0.447 123 L N 2.435 123.707 121.223 0.082 0.000 2.346 123 L HA 0.465 4.805 4.340 0.000 0.000 0.276 123 L C -1.115 175.904 176.870 0.248 0.000 1.006 123 L CA -0.013 54.948 54.840 0.202 0.000 0.817 123 L CB 2.365 44.645 42.059 0.369 0.000 1.272 123 L HN 0.490 nan 8.230 nan 0.000 0.421 124 S N 4.890 120.711 115.700 0.201 0.000 2.456 124 S HA 0.757 5.227 4.470 0.000 0.000 0.316 124 S C -0.861 173.878 174.600 0.231 0.000 1.089 124 S CA -0.390 57.911 58.200 0.168 0.000 1.101 124 S CB 0.403 63.643 63.200 0.067 0.000 0.995 124 S HN 0.504 nan 8.310 nan 0.000 0.468 125 F N 0.386 120.339 119.950 0.005 0.000 2.675 125 F HA 0.699 5.226 4.527 0.000 0.000 0.324 125 F C -0.775 175.022 175.800 -0.005 0.000 1.106 125 F CA -1.686 56.309 58.000 -0.009 0.000 0.970 125 F CB 0.980 39.961 39.000 -0.031 0.000 1.385 125 F HN 0.242 nan 8.300 nan 0.000 0.489 126 M N 2.820 122.426 119.600 0.011 0.000 2.194 126 M HA 0.375 4.855 4.480 0.000 0.000 0.347 126 M C -0.939 175.256 176.300 -0.175 0.000 1.439 126 M CA -0.091 55.163 55.300 -0.078 0.000 1.131 126 M CB 0.576 33.201 32.600 0.041 0.000 1.733 126 M HN 0.703 nan 8.290 nan 0.000 0.467 127 c N 3.832 122.280 118.600 -0.253 0.000 2.832 127 c HA 0.332 4.902 4.570 0.000 0.000 0.383 127 c C -1.270 172.750 174.090 -0.117 0.000 1.046 127 c CA -0.939 55.264 56.329 -0.211 0.000 1.242 127 c CB 1.355 43.592 42.510 -0.455 0.000 1.693 127 c HN 0.866 nan 8.230 nan 0.000 0.497 128 D N 6.627 126.996 120.400 -0.052 0.000 2.316 128 D HA 0.394 5.035 4.640 0.000 0.000 0.245 128 D C -1.375 174.900 176.300 -0.041 0.000 1.171 128 D CA -1.713 52.263 54.000 -0.041 0.000 0.856 128 D CB 1.687 42.470 40.800 -0.028 0.000 1.090 128 D HN 0.542 nan 8.370 nan 0.000 0.476 129 P HA 0.062 nan 4.420 nan 0.000 0.257 129 P C -0.181 177.057 177.300 -0.104 0.000 1.281 129 P CA -0.225 62.830 63.100 -0.075 0.000 0.826 129 P CB -0.117 31.568 31.700 -0.026 0.000 1.237 130 T N 0.828 115.340 114.554 -0.071 0.000 2.891 130 T HA 0.262 4.612 4.350 0.000 0.000 0.296 130 T C 1.530 176.176 174.700 -0.090 0.000 1.025 130 T CA 1.482 63.545 62.100 -0.062 0.000 1.149 130 T CB -0.298 68.544 68.868 -0.044 0.000 1.007 130 T HN 0.391 nan 8.240 nan 0.000 0.528 131 G N 1.553 110.306 108.800 -0.078 0.000 2.175 131 G HA2 -0.332 3.628 3.960 0.000 0.000 0.244 131 G HA3 -0.332 3.628 3.960 0.000 0.000 0.244 131 G C 1.052 175.877 174.900 -0.124 0.000 0.982 131 G CA 0.474 45.521 45.100 -0.089 0.000 0.641 131 G HN 1.283 nan 8.290 nan 0.000 0.527 132 V N -0.440 119.383 119.914 -0.152 0.000 2.720 132 V HA 0.045 4.166 4.120 0.000 0.000 0.256 132 V C 1.925 177.996 176.094 -0.037 0.000 1.082 132 V CA 2.530 64.722 62.300 -0.180 0.000 1.101 132 V CB -0.247 31.479 31.823 -0.162 0.000 0.693 132 V HN 0.544 nan 8.190 nan 0.000 0.479 133 D N 1.187 121.579 120.400 -0.014 0.000 2.340 133 D HA 0.090 4.730 4.640 0.000 0.000 0.217 133 D C 1.065 177.360 176.300 -0.009 0.000 1.081 133 D CA 0.686 54.691 54.000 0.009 0.000 0.842 133 D CB -0.082 40.728 40.800 0.017 0.000 0.934 133 D HN 0.704 nan 8.370 nan 0.000 0.511 134 S N -0.761 114.922 115.700 -0.028 0.000 2.672 134 S HA 0.211 4.681 4.470 0.000 0.000 0.276 134 S C 1.093 175.677 174.600 -0.027 0.000 1.207 134 S CA -0.672 57.512 58.200 -0.027 0.000 1.002 134 S CB 2.420 65.598 63.200 -0.036 0.000 0.998 134 S HN 0.066 nan 8.310 nan 0.000 0.542 135 E N 0.659 120.846 120.200 -0.020 0.000 2.153 135 E HA -0.190 4.160 4.350 0.000 0.000 0.194 135 E C 1.666 178.252 176.600 -0.024 0.000 0.988 135 E CA 1.498 57.888 56.400 -0.017 0.000 0.811 135 E CB -0.087 29.605 29.700 -0.012 0.000 0.746 135 E HN 0.814 nan 8.360 nan 0.000 0.466 136 E N 0.133 120.313 120.200 -0.033 0.000 2.299 136 E HA 0.049 4.399 4.350 0.000 0.000 0.193 136 E C 1.202 177.764 176.600 -0.063 0.000 0.998 136 E CA 0.816 57.193 56.400 -0.039 0.000 0.851 136 E CB -0.061 29.618 29.700 -0.035 0.000 0.795 136 E HN 0.267 nan 8.360 nan 0.000 0.492 137 G N 1.137 109.885 108.800 -0.087 0.000 2.698 137 G HA2 0.034 3.994 3.960 0.000 0.000 0.225 137 G HA3 0.034 3.994 3.960 0.000 0.000 0.225 137 G C -0.423 174.338 174.900 -0.231 0.000 1.345 137 G CA -0.111 44.895 45.100 -0.158 0.000 0.871 137 G HN 0.717 nan 8.290 nan 0.000 0.540 138 A N -1.230 121.325 122.820 -0.441 0.000 2.330 138 A HA 0.970 5.290 4.320 0.000 0.000 0.329 138 A C 0.125 177.486 177.584 -0.371 0.000 1.135 138 A CA 0.530 52.281 52.037 -0.476 0.000 0.817 138 A CB 1.771 20.333 19.000 -0.731 0.000 1.269 138 A HN 1.685 nan 8.150 nan 0.000 0.469 139 T N 0.509 114.979 114.554 -0.139 0.000 2.879 139 T HA 0.535 4.886 4.350 0.000 0.000 0.290 139 T C -0.931 173.848 174.700 0.131 0.000 0.993 139 T CA -0.208 61.915 62.100 0.037 0.000 0.975 139 T CB 0.694 69.573 68.868 0.019 0.000 0.981 139 T HN 0.727 nan 8.240 nan 0.000 0.439 140 c N 2.391 121.155 118.600 0.273 0.000 2.889 140 c HA 1.005 5.575 4.570 0.000 0.000 0.307 140 c C -0.158 174.081 174.090 0.248 0.000 1.251 140 c CA -0.554 55.944 56.329 0.282 0.000 1.593 140 c CB 1.271 43.996 42.510 0.359 0.000 2.104 140 c HN 1.080 nan 8.230 nan 0.000 0.476 141 A N 1.084 124.051 122.820 0.244 0.000 2.455 141 A HA 0.844 5.164 4.320 0.000 0.000 0.300 141 A C -1.444 176.164 177.584 0.040 0.000 1.040 141 A CA -0.437 51.654 52.037 0.090 0.000 0.697 141 A CB 1.561 20.595 19.000 0.057 0.000 1.265 141 A HN 1.402 nan 8.150 nan 0.000 0.407 142 V N 2.322 122.124 119.914 -0.186 0.000 2.808 142 V HA 0.600 4.720 4.120 0.000 0.000 0.308 142 V C -1.033 174.863 176.094 -0.331 0.000 1.099 142 V CA -0.726 61.373 62.300 -0.335 0.000 0.920 142 V CB 1.979 33.321 31.823 -0.802 0.000 1.014 142 V HN 0.917 nan 8.190 nan 0.000 0.425 143 K N 5.422 125.633 120.400 -0.314 0.000 2.110 143 K HA 0.648 4.969 4.320 0.000 0.000 0.263 143 K C -1.480 174.714 176.600 -0.676 0.000 0.975 143 K CA -0.189 55.921 56.287 -0.295 0.000 0.895 143 K CB 1.719 34.133 32.500 -0.144 0.000 1.060 143 K HN 0.566 nan 8.250 nan 0.000 0.448 144 F N -0.117 119.591 119.950 -0.403 0.000 2.546 144 F HA 0.666 5.193 4.527 0.000 0.000 0.320 144 F C 0.645 176.189 175.800 -0.426 0.000 1.076 144 F CA -0.373 57.394 58.000 -0.388 0.000 0.928 144 F CB 2.660 41.638 39.000 -0.037 0.000 1.189 144 F HN 0.676 nan 8.300 nan 0.000 0.465 145 G N 0.209 108.911 108.800 -0.162 0.000 2.328 145 G HA2 0.337 4.298 3.960 0.000 0.000 0.295 145 G HA3 0.337 4.298 3.960 0.000 0.000 0.295 145 G C -1.650 173.460 174.900 0.351 0.000 1.413 145 G CA -0.931 44.230 45.100 0.101 0.000 0.817 145 G HN 0.645 nan 8.290 nan 0.000 0.546 146 S N -0.657 115.270 115.700 0.378 0.000 2.568 146 S HA 0.157 4.627 4.470 0.000 0.000 0.282 146 S C 1.037 175.951 174.600 0.524 0.000 1.338 146 S CA 0.210 58.663 58.200 0.420 0.000 1.045 146 S CB 0.311 63.748 63.200 0.395 0.000 0.873 146 S HN 0.603 nan 8.310 nan 0.000 0.516 147 W N 3.942 125.382 121.300 0.234 0.000 2.481 147 W HA 0.022 4.682 4.660 0.000 0.000 0.293 147 W C 1.313 177.856 176.519 0.040 0.000 1.201 147 W CA 1.365 58.784 57.345 0.124 0.000 1.328 147 W CB 0.056 29.564 29.460 0.079 0.000 1.112 147 W HN 0.698 nan 8.180 nan 0.000 0.546 148 V N -3.039 116.944 119.914 0.116 0.000 3.432 148 V HA 0.291 4.412 4.120 0.000 0.000 0.298 148 V C -0.838 175.133 176.094 -0.205 0.000 1.464 148 V CA -0.260 61.969 62.300 -0.119 0.000 1.046 148 V CB -0.900 30.819 31.823 -0.173 0.000 0.887 148 V HN -0.042 nan 8.190 nan 0.000 0.441 149 Y N 2.055 122.421 120.300 0.111 0.000 2.377 149 Y HA 0.742 5.292 4.550 0.000 0.000 0.339 149 Y C 0.991 176.897 175.900 0.009 0.000 1.011 149 Y CA -0.146 58.000 58.100 0.076 0.000 1.093 149 Y CB 1.971 40.499 38.460 0.114 0.000 1.201 149 Y HN 0.310 nan 8.280 nan 0.000 0.455 150 S N 0.505 116.253 115.700 0.079 0.000 2.686 150 S HA 0.362 4.832 4.470 0.000 0.000 0.270 150 S C 1.439 175.931 174.600 -0.181 0.000 1.194 150 S CA -0.175 57.860 58.200 -0.275 0.000 0.990 150 S CB 0.952 63.885 63.200 -0.446 0.000 1.029 150 S HN 0.905 nan 8.310 nan 0.000 0.560 151 G N -0.773 107.798 108.800 -0.382 0.000 2.509 151 G HA2 0.008 3.968 3.960 0.000 0.000 0.218 151 G HA3 0.008 3.968 3.960 0.000 0.000 0.218 151 G C 0.834 175.696 174.900 -0.064 0.000 1.124 151 G CA 0.051 45.013 45.100 -0.230 0.000 0.776 151 G HN 0.699 nan 8.290 nan 0.000 0.547 152 F N -0.139 119.765 119.950 -0.077 0.000 2.789 152 F HA 0.192 4.720 4.527 0.000 0.000 0.300 152 F C 2.417 178.209 175.800 -0.014 0.000 1.132 152 F CA 0.193 58.174 58.000 -0.032 0.000 1.404 152 F CB 0.533 39.518 39.000 -0.025 0.000 1.114 152 F HN 0.219 nan 8.300 nan 0.000 0.584 153 E N -0.035 120.262 120.200 0.162 0.000 2.288 153 E HA 0.236 4.586 4.350 0.000 0.000 0.200 153 E C 0.212 176.800 176.600 -0.020 0.000 0.880 153 E CA 0.348 56.795 56.400 0.080 0.000 0.971 153 E CB 0.933 30.747 29.700 0.189 0.000 0.954 153 E HN 0.115 nan 8.360 nan 0.000 0.489 154 I N 1.972 122.553 120.570 0.019 0.000 2.410 154 I HA 0.203 4.373 4.170 0.000 0.000 0.286 154 I C -1.079 175.070 176.117 0.053 0.000 1.009 154 I CA -0.758 60.553 61.300 0.019 0.000 1.111 154 I CB 1.602 39.629 38.000 0.046 0.000 1.262 154 I HN -0.033 nan 8.210 nan 0.000 0.443 155 D N 8.043 128.477 120.400 0.057 0.000 2.396 155 D HA 0.296 4.936 4.640 0.000 0.000 0.225 155 D C -0.377 175.963 176.300 0.067 0.000 1.121 155 D CA -0.181 53.853 54.000 0.058 0.000 0.853 155 D CB 1.014 41.852 40.800 0.063 0.000 1.043 155 D HN 0.362 nan 8.370 nan 0.000 0.500 156 L N 3.331 124.594 121.223 0.066 0.000 2.426 156 L HA 0.272 4.612 4.340 0.000 0.000 0.271 156 L C 0.603 177.508 176.870 0.060 0.000 1.169 156 L CA 0.203 55.087 54.840 0.072 0.000 0.836 156 L CB 0.637 42.744 42.059 0.081 0.000 1.112 156 L HN 0.310 nan 8.230 nan 0.000 0.465 157 K N 0.377 120.811 120.400 0.056 0.000 2.536 157 K HA 0.488 4.808 4.320 0.000 0.000 0.269 157 K C -1.076 175.545 176.600 0.034 0.000 0.965 157 K CA -0.650 55.664 56.287 0.045 0.000 0.860 157 K CB 2.469 34.996 32.500 0.044 0.000 1.423 157 K HN 0.632 nan 8.250 nan 0.000 0.438 158 T N -2.240 112.331 114.554 0.029 0.000 2.876 158 T HA 0.321 4.672 4.350 0.000 0.000 0.289 158 T C 0.011 174.720 174.700 0.015 0.000 1.014 158 T CA -0.779 61.333 62.100 0.020 0.000 0.986 158 T CB 1.470 70.355 68.868 0.029 0.000 1.021 158 T HN 0.373 nan 8.240 nan 0.000 0.458 159 D N 0.888 121.292 120.400 0.007 0.000 2.149 159 D HA 0.077 4.717 4.640 0.000 0.000 0.201 159 D C 0.903 177.208 176.300 0.008 0.000 0.972 159 D CA 1.321 55.325 54.000 0.006 0.000 0.835 159 D CB 0.459 41.258 40.800 -0.001 0.000 0.966 159 D HN 0.731 nan 8.370 nan 0.000 0.476 160 T N -0.584 113.977 114.554 0.011 0.000 2.843 160 T HA 0.182 4.532 4.350 0.000 0.000 0.302 160 T C -1.004 173.706 174.700 0.017 0.000 1.232 160 T CA -0.717 61.391 62.100 0.012 0.000 1.009 160 T CB 1.911 70.785 68.868 0.010 0.000 1.254 160 T HN -0.134 nan 8.240 nan 0.000 0.504 161 D N 1.276 121.684 120.400 0.014 0.000 2.340 161 D HA 0.101 4.742 4.640 0.000 0.000 0.217 161 D C -0.083 176.222 176.300 0.008 0.000 1.081 161 D CA -0.057 53.951 54.000 0.014 0.000 0.842 161 D CB 0.311 41.118 40.800 0.012 0.000 0.934 161 D HN 0.308 nan 8.370 nan 0.000 0.511 162 Q N 0.970 120.775 119.800 0.009 0.000 2.303 162 Q HA 0.312 4.652 4.340 0.000 0.000 0.257 162 Q C -0.217 175.789 176.000 0.010 0.000 0.941 162 Q CA -0.747 55.059 55.803 0.004 0.000 0.931 162 Q CB 2.449 31.190 28.738 0.004 0.000 1.215 162 Q HN 0.011 nan 8.270 nan 0.000 0.437 163 V N 2.570 122.485 119.914 0.001 0.000 2.637 163 V HA -0.043 4.077 4.120 0.000 0.000 0.296 163 V C 0.546 176.648 176.094 0.014 0.000 1.046 163 V CA -0.194 62.112 62.300 0.011 0.000 1.066 163 V CB 0.845 32.653 31.823 -0.025 0.000 0.968 163 V HN 0.622 nan 8.190 nan 0.000 0.483 164 D N 4.250 124.669 120.400 0.032 0.000 2.358 164 D HA 0.148 4.789 4.640 0.000 0.000 0.258 164 D C 0.403 176.727 176.300 0.040 0.000 1.223 164 D CA 0.192 54.212 54.000 0.034 0.000 0.886 164 D CB 0.856 41.682 40.800 0.044 0.000 1.120 164 D HN 0.466 nan 8.370 nan 0.000 0.482 165 L N 2.975 124.221 121.223 0.037 0.000 2.818 165 L HA 0.049 4.389 4.340 0.000 0.000 0.243 165 L C 1.970 178.898 176.870 0.097 0.000 1.185 165 L CA -0.136 54.740 54.840 0.061 0.000 0.988 165 L CB 0.067 42.120 42.059 -0.009 0.000 1.292 165 L HN 0.313 nan 8.230 nan 0.000 0.519 166 S N -1.964 113.782 115.700 0.076 0.000 2.453 166 S HA -0.050 4.420 4.470 0.000 0.000 0.231 166 S C 1.480 176.135 174.600 0.092 0.000 1.005 166 S CA 0.618 58.864 58.200 0.076 0.000 0.949 166 S CB -0.020 63.216 63.200 0.060 0.000 0.774 166 S HN 0.297 nan 8.310 nan 0.000 0.510 167 S N 0.369 116.124 115.700 0.091 0.000 2.575 167 S HA 0.322 4.792 4.470 0.000 0.000 0.237 167 S C -0.350 174.299 174.600 0.082 0.000 0.975 167 S CA -0.707 57.538 58.200 0.076 0.000 0.960 167 S CB -0.331 62.893 63.200 0.041 0.000 0.822 167 S HN 0.610 nan 8.310 nan 0.000 0.472 168 Y N 2.701 123.018 120.300 0.028 0.000 2.442 168 Y HA 0.182 4.732 4.550 0.000 0.000 0.330 168 Y C 0.122 176.091 175.900 0.115 0.000 1.129 168 Y CA -1.033 57.099 58.100 0.054 0.000 1.365 168 Y CB 0.107 38.590 38.460 0.038 0.000 1.233 168 Y HN 0.297 nan 8.280 nan 0.000 0.529 169 Y N 6.357 126.291 120.300 -0.609 0.000 2.745 169 Y HA 0.163 4.713 4.550 0.001 0.000 0.335 169 Y C 0.979 176.791 175.900 -0.147 0.000 1.212 169 Y CA -0.320 57.577 58.100 -0.339 0.000 1.535 169 Y CB 0.446 38.684 38.460 -0.370 0.000 1.220 169 Y HN 0.802 nan 8.280 nan 0.000 0.531 170 A N 3.563 126.220 122.820 -0.271 0.000 2.019 170 A HA -0.100 4.220 4.320 0.000 0.000 0.219 170 A C 1.754 179.080 177.584 -0.431 0.000 1.164 170 A CA 1.741 53.642 52.037 -0.226 0.000 0.644 170 A CB -0.338 18.593 19.000 -0.114 0.000 0.805 170 A HN 0.644 nan 8.150 nan 0.000 0.449 171 S N -0.322 114.760 115.700 -1.029 0.000 2.601 171 S HA 0.224 4.694 4.470 0.000 0.000 0.244 171 S C 0.586 174.792 174.600 -0.658 0.000 1.001 171 S CA 0.150 57.901 58.200 -0.748 0.000 0.984 171 S CB -0.069 62.807 63.200 -0.539 0.000 0.842 171 S HN 0.557 nan 8.310 nan 0.000 0.474 172 S N 1.757 117.110 115.700 -0.578 0.000 2.569 172 S HA 0.091 4.562 4.470 0.000 0.000 0.274 172 S C 1.427 176.009 174.600 -0.030 0.000 1.353 172 S CA -0.174 58.015 58.200 -0.020 0.000 1.023 172 S CB 0.464 63.729 63.200 0.108 0.000 0.876 172 S HN 0.178 nan 8.310 nan 0.000 0.540 173 K N 1.576 121.942 120.400 -0.055 0.000 2.211 173 K HA -0.021 4.299 4.320 0.000 0.000 0.203 173 K C -0.213 176.121 176.600 -0.443 0.000 1.050 173 K CA 1.229 57.323 56.287 -0.321 0.000 0.945 173 K CB -0.294 31.881 32.500 -0.541 0.000 0.732 173 K HN 0.682 nan 8.250 nan 0.000 0.451 174 Y N 0.602 121.011 120.300 0.183 0.000 2.364 174 Y HA 0.269 4.820 4.550 0.000 0.000 0.340 174 Y C 0.242 176.298 175.900 0.259 0.000 0.975 174 Y CA -0.941 57.305 58.100 0.243 0.000 1.089 174 Y CB 1.635 40.288 38.460 0.321 0.000 1.192 174 Y HN -0.115 nan 8.280 nan 0.000 0.454 175 E N 3.588 123.985 120.200 0.328 0.000 2.227 175 E HA 0.316 4.666 4.350 0.000 0.000 0.282 175 E C -0.974 175.703 176.600 0.129 0.000 1.015 175 E CA -0.629 55.881 56.400 0.183 0.000 0.823 175 E CB 0.787 30.555 29.700 0.112 0.000 1.081 175 E HN 0.483 nan 8.360 nan 0.000 0.396 176 I N 6.474 126.998 120.570 -0.077 0.000 2.325 176 I HA 0.034 4.204 4.170 0.000 0.000 0.291 176 I C 1.086 177.167 176.117 -0.060 0.000 1.019 176 I CA 0.179 61.400 61.300 -0.132 0.000 1.302 176 I CB 1.048 38.780 38.000 -0.446 0.000 1.401 176 I HN 0.744 nan 8.210 nan 0.000 0.485 177 L N 4.473 125.699 121.223 0.004 0.000 2.200 177 L HA 0.068 4.408 4.340 0.000 0.000 0.200 177 L C 0.822 177.683 176.870 -0.015 0.000 1.072 177 L CA 0.615 55.453 54.840 -0.002 0.000 0.787 177 L CB -0.135 41.930 42.059 0.011 0.000 0.957 177 L HN 0.769 nan 8.230 nan 0.000 0.459 178 S N -1.012 114.684 115.700 -0.007 0.000 2.570 178 S HA 0.785 5.256 4.470 0.000 0.000 0.270 178 S C -1.072 173.514 174.600 -0.023 0.000 1.149 178 S CA -0.346 57.843 58.200 -0.018 0.000 0.837 178 S CB 2.502 65.698 63.200 -0.008 0.000 1.124 178 S HN 0.097 nan 8.310 nan 0.000 0.465 179 A N 1.852 124.649 122.820 -0.039 0.000 2.599 179 A HA 0.733 5.053 4.320 0.000 0.000 0.281 179 A C -0.122 177.433 177.584 -0.048 0.000 1.137 179 A CA -0.262 51.743 52.037 -0.054 0.000 0.767 179 A CB 0.594 19.545 19.000 -0.081 0.000 1.266 179 A HN 1.601 nan 8.150 nan 0.000 0.420 180 T N -0.122 114.404 114.554 -0.046 0.000 2.940 180 T HA 0.719 5.070 4.350 0.000 0.000 0.288 180 T C -0.499 174.168 174.700 -0.054 0.000 1.033 180 T CA -0.624 61.455 62.100 -0.035 0.000 1.033 180 T CB 1.473 70.330 68.868 -0.019 0.000 1.079 180 T HN 0.817 nan 8.240 nan 0.000 0.496 181 Q N 0.922 120.706 119.800 -0.027 0.000 2.490 181 Q HA 0.462 4.803 4.340 0.000 0.000 0.255 181 Q C -1.379 174.628 176.000 0.012 0.000 0.997 181 Q CA -0.815 54.978 55.803 -0.016 0.000 0.709 181 Q CB 1.081 29.841 28.738 0.036 0.000 1.255 181 Q HN 0.591 nan 8.270 nan 0.000 0.486 182 T N 2.300 116.859 114.554 0.009 0.000 2.771 182 T HA 0.346 4.696 4.350 0.000 0.000 0.281 182 T C -0.390 174.328 174.700 0.031 0.000 0.982 182 T CA -0.662 61.449 62.100 0.019 0.000 0.978 182 T CB 1.442 70.318 68.868 0.013 0.000 0.930 182 T HN 0.413 nan 8.240 nan 0.000 0.447 183 R N 2.580 123.100 120.500 0.034 0.000 2.438 183 R HA 0.260 4.601 4.340 0.000 0.000 0.287 183 R C -0.593 175.728 176.300 0.035 0.000 1.077 183 R CA -0.107 56.017 56.100 0.040 0.000 1.034 183 R CB 0.523 30.846 30.300 0.038 0.000 0.993 183 R HN 0.675 nan 8.270 nan 0.000 0.459 184 Q N 2.121 121.945 119.800 0.040 0.000 2.372 184 Q HA 0.437 4.777 4.340 0.000 0.000 0.273 184 Q C -1.424 174.591 176.000 0.024 0.000 1.078 184 Q CA -0.937 54.886 55.803 0.033 0.000 0.806 184 Q CB 3.116 31.879 28.738 0.042 0.000 1.332 184 Q HN 0.321 nan 8.270 nan 0.000 0.435 185 V N 1.846 121.760 119.914 0.000 0.000 2.487 185 V HA 0.475 4.596 4.120 0.000 0.000 0.298 185 V C -0.672 175.362 176.094 -0.101 0.000 1.028 185 V CA -0.660 61.608 62.300 -0.053 0.000 0.860 185 V CB 1.711 33.512 31.823 -0.037 0.000 0.991 185 V HN 0.722 nan 8.190 nan 0.000 0.427 186 Q N 1.700 121.373 119.800 -0.212 0.000 2.423 186 Q HA 0.630 4.971 4.340 0.000 0.000 0.278 186 Q C -1.720 173.938 176.000 -0.569 0.000 1.097 186 Q CA -0.804 54.819 55.803 -0.300 0.000 0.809 186 Q CB 2.786 31.356 28.738 -0.280 0.000 1.391 186 Q HN 0.894 nan 8.270 nan 0.000 0.428 187 H N 0.170 119.008 119.070 -0.386 0.000 2.622 187 H HA 0.486 5.042 4.556 0.000 0.000 0.363 187 H C -1.546 173.460 175.328 -0.537 0.000 1.151 187 H CA -0.354 55.517 56.048 -0.295 0.000 1.184 187 H CB 1.156 30.846 29.762 -0.121 0.000 1.643 187 H HN 0.415 nan 8.280 nan 0.000 0.531 188 Y N 0.320 120.687 120.300 0.112 0.000 2.376 188 Y HA 0.135 4.685 4.550 0.000 0.000 0.340 188 Y C 1.474 177.395 175.900 0.035 0.000 0.965 188 Y CA -0.683 57.423 58.100 0.010 0.000 1.078 188 Y CB 2.035 40.422 38.460 -0.121 0.000 1.193 188 Y HN 0.816 nan 8.280 nan 0.000 0.452 189 S N -0.167 115.626 115.700 0.155 0.000 2.389 189 S HA -0.339 4.131 4.470 0.000 0.000 0.231 189 S C 1.988 176.643 174.600 0.092 0.000 1.052 189 S CA 1.861 60.119 58.200 0.096 0.000 1.053 189 S CB -1.324 61.916 63.200 0.066 0.000 0.886 189 S HN 0.941 nan 8.310 nan 0.000 0.456 190 C N 0.685 120.040 119.300 0.091 0.000 2.410 190 C HA 0.262 4.723 4.460 0.000 0.000 0.281 190 C C 1.294 176.334 174.990 0.085 0.000 1.318 190 C CA -0.970 58.083 59.018 0.058 0.000 1.776 190 C CB -2.086 25.659 27.740 0.009 0.000 1.942 190 C HN 0.661 nan 8.230 nan 0.000 0.508 191 C N 0.772 120.155 119.300 0.139 0.000 2.712 191 C HA 0.556 5.016 4.460 0.000 0.000 0.308 191 C C -1.407 173.710 174.990 0.210 0.000 1.201 191 C CA -0.591 58.537 59.018 0.183 0.000 1.554 191 C CB 1.726 29.613 27.740 0.245 0.000 2.117 191 C HN 0.354 nan 8.230 nan 0.000 0.480 192 P HA 0.064 nan 4.420 nan 0.000 0.255 192 P C -0.110 177.324 177.300 0.223 0.000 1.248 192 P CA 0.846 64.071 63.100 0.208 0.000 0.807 192 P CB 0.411 32.232 31.700 0.201 0.000 1.150 193 E N 1.088 121.352 120.200 0.107 0.000 2.277 193 E HA 0.473 4.824 4.350 0.000 0.000 0.266 193 E C -2.956 173.401 176.600 -0.406 0.000 0.901 193 E CA -2.990 53.191 56.400 -0.364 0.000 0.782 193 E CB 1.634 31.087 29.700 -0.412 0.000 1.228 193 E HN -0.042 nan 8.360 nan 0.000 0.424 194 P HA 0.214 nan 4.420 nan 0.000 0.277 194 P C -1.274 175.673 177.300 -0.589 0.000 1.240 194 P CA -0.331 62.365 63.100 -0.673 0.000 0.798 194 P CB 0.363 31.700 31.700 -0.606 0.000 0.979 195 Y N 1.198 121.334 120.300 -0.273 0.000 2.331 195 Y HA 0.387 4.938 4.550 0.000 0.000 0.334 195 Y C 0.446 176.321 175.900 -0.041 0.000 0.960 195 Y CA -0.873 57.188 58.100 -0.064 0.000 1.130 195 Y CB 1.507 40.033 38.460 0.110 0.000 1.164 195 Y HN 0.091 nan 8.280 nan 0.000 0.458 196 I N 3.430 124.061 120.570 0.101 0.000 2.562 196 I HA 0.467 4.638 4.170 0.000 0.000 0.301 196 I C -0.707 175.501 176.117 0.152 0.000 1.003 196 I CA -0.834 60.516 61.300 0.083 0.000 1.127 196 I CB 1.588 39.613 38.000 0.041 0.000 1.304 196 I HN 0.706 nan 8.210 nan 0.000 0.446 197 D N 2.990 123.462 120.400 0.120 0.000 2.639 197 D HA 0.516 5.156 4.640 0.000 0.000 0.271 197 D C -1.422 174.925 176.300 0.077 0.000 1.254 197 D CA -0.549 53.511 54.000 0.099 0.000 0.810 197 D CB 1.841 42.704 40.800 0.105 0.000 1.351 197 D HN 0.122 nan 8.370 nan 0.000 0.427 198 V N 0.935 120.900 119.914 0.085 0.000 2.378 198 V HA 0.415 4.535 4.120 0.000 0.000 0.288 198 V C -0.370 175.778 176.094 0.089 0.000 1.016 198 V CA -0.842 61.517 62.300 0.098 0.000 0.840 198 V CB 1.182 33.091 31.823 0.142 0.000 0.994 198 V HN 0.662 nan 8.190 nan 0.000 0.431 199 N N 4.252 122.974 118.700 0.037 0.000 2.462 199 N HA 0.303 5.043 4.740 0.000 0.000 0.242 199 N C -0.833 174.648 175.510 -0.049 0.000 1.010 199 N CA -0.755 52.294 53.050 -0.001 0.000 0.939 199 N CB 1.037 39.526 38.487 0.004 0.000 1.127 199 N HN 0.509 nan 8.380 nan 0.000 0.509 200 L N 5.881 127.037 121.223 -0.112 0.000 2.325 200 L HA 0.301 4.642 4.340 0.000 0.000 0.284 200 L C -1.069 175.707 176.870 -0.157 0.000 1.089 200 L CA -0.141 54.559 54.840 -0.232 0.000 0.836 200 L CB 0.728 42.514 42.059 -0.455 0.000 1.184 200 L HN 0.188 nan 8.230 nan 0.000 0.444 201 V N 6.070 125.926 119.914 -0.097 0.000 2.448 201 V HA 0.539 4.659 4.120 0.000 0.000 0.295 201 V C -0.414 175.672 176.094 -0.014 0.000 1.025 201 V CA -0.695 61.587 62.300 -0.030 0.000 0.859 201 V CB 1.851 33.672 31.823 -0.004 0.000 0.988 201 V HN 0.446 nan 8.190 nan 0.000 0.431 202 V N 4.941 124.884 119.914 0.048 0.000 2.443 202 V HA 0.438 4.558 4.120 0.000 0.000 0.293 202 V C -0.163 176.077 176.094 0.242 0.000 1.021 202 V CA -0.945 61.406 62.300 0.085 0.000 0.848 202 V CB 1.725 33.563 31.823 0.025 0.000 0.998 202 V HN 0.804 nan 8.190 nan 0.000 0.424 203 K N 5.485 125.992 120.400 0.178 0.000 2.234 203 K HA 0.735 5.055 4.320 0.000 0.000 0.277 203 K C -0.877 175.872 176.600 0.249 0.000 1.038 203 K CA -0.217 56.173 56.287 0.173 0.000 0.888 203 K CB 1.154 33.685 32.500 0.052 0.000 1.091 203 K HN 0.665 nan 8.250 nan 0.000 0.467 204 F N 0.200 120.140 119.950 -0.016 0.000 2.662 204 F HA 0.675 5.202 4.527 0.000 0.000 0.312 204 F C -0.930 174.895 175.800 0.042 0.000 1.113 204 F CA -1.411 56.592 58.000 0.005 0.000 0.951 204 F CB 1.383 40.387 39.000 0.007 0.000 1.344 204 F HN 0.409 nan 8.300 nan 0.000 0.462 205 R N -0.262 120.332 120.500 0.157 0.000 2.734 205 R HA 0.441 4.781 4.340 0.000 0.000 0.271 205 R C -1.707 174.766 176.300 0.289 0.000 1.021 205 R CA -1.101 55.058 56.100 0.098 0.000 0.893 205 R CB 1.563 31.873 30.300 0.016 0.000 1.244 205 R HN 0.731 nan 8.270 nan 0.000 0.464 206 E N 1.766 122.108 120.200 0.238 0.000 2.480 206 E HA -0.045 4.306 4.350 0.000 0.000 0.258 206 E C -0.431 176.203 176.600 0.057 0.000 0.984 206 E CA 0.161 56.640 56.400 0.131 0.000 0.930 206 E CB 0.788 30.529 29.700 0.069 0.000 0.936 206 E HN 0.235 nan 8.360 nan 0.000 0.466 207 R N 3.861 124.367 120.500 0.010 0.000 2.441 207 R HA 0.241 4.581 4.340 0.000 0.000 0.284 207 R C -0.010 176.282 176.300 -0.013 0.000 1.070 207 R CA 0.096 56.201 56.100 0.008 0.000 1.047 207 R CB 0.416 30.714 30.300 -0.004 0.000 1.016 207 R HN 0.849 nan 8.270 nan 0.000 0.477 208 R N 0.000 120.497 120.500 -0.005 0.000 2.786 208 R HA 0.000 4.340 4.340 0.000 0.000 0.208 208 R CA 0.000 56.094 56.100 -0.011 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