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 2zx3_1_B DATA FIRST_RESID 1 DATA SEQUENCE AISITcEGSD ALLQcDGAKI HIKRANYGRR QHDVcSIGRP DNQLTDTNcL DATA SEQUENCE SQSSTSKMAE RcGGKSEcIV PASNFVFGDP cVGTYKYLDT KYScVQQQET DATA SEQUENCE ISSIIcEGSD SQLLcDRGEI RIQRANYGRR QHDVcSIGRP HQQLKNTNcL DATA SEQUENCE SQSTTSKMAE RcDGKRQcIV KVSNSVFGDP cVGTYKYLDV AYTcD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.457 177.584 -0.212 0.000 1.274 1 A CA 0.000 51.798 52.037 -0.398 0.000 0.836 1 A CB 0.000 18.570 19.000 -0.716 0.000 0.831 2 I N 1.450 122.015 120.570 -0.009 0.000 2.436 2 I HA 0.550 4.721 4.170 0.002 0.000 0.289 2 I C 0.264 176.482 176.117 0.169 0.000 1.010 2 I CA -0.589 60.776 61.300 0.108 0.000 1.098 2 I CB 2.199 40.233 38.000 0.056 0.000 1.266 2 I HN 0.578 nan 8.210 nan 0.000 0.434 3 S N 7.561 123.391 115.700 0.217 0.000 2.474 3 S HA 0.600 5.071 4.470 0.002 0.000 0.321 3 S C -0.708 173.958 174.600 0.110 0.000 1.080 3 S CA -0.612 57.684 58.200 0.160 0.000 1.106 3 S CB 0.442 63.727 63.200 0.142 0.000 0.984 3 S HN 0.376 nan 8.310 nan 0.000 0.464 4 I N 5.062 125.681 120.570 0.082 0.000 2.355 4 I HA 0.357 4.529 4.170 0.002 0.000 0.288 4 I C -0.106 176.053 176.117 0.069 0.000 0.999 4 I CA -0.308 61.034 61.300 0.069 0.000 1.163 4 I CB 1.033 39.034 38.000 0.002 0.000 1.316 4 I HN 0.566 nan 8.210 nan 0.000 0.454 5 T N 4.843 119.462 114.554 0.109 0.000 2.841 5 T HA 0.337 4.688 4.350 0.002 0.000 0.285 5 T C -0.091 174.695 174.700 0.144 0.000 0.991 5 T CA -0.325 61.840 62.100 0.108 0.000 0.966 5 T CB 1.295 70.226 68.868 0.105 0.000 0.962 5 T HN 0.516 nan 8.240 nan 0.000 0.438 6 c N 2.742 121.417 118.600 0.126 0.000 2.644 6 c HA 0.251 4.822 4.570 0.002 0.000 0.417 6 c C 1.300 175.452 174.090 0.105 0.000 1.304 6 c CA -0.681 55.731 56.329 0.138 0.000 2.035 6 c CB -0.482 42.160 42.510 0.220 0.000 2.673 6 c HN 0.911 nan 8.230 nan 0.000 0.602 7 E N 0.721 120.872 120.200 -0.081 0.000 2.558 7 E HA 0.282 4.633 4.350 0.002 0.000 0.255 7 E C 1.213 177.906 176.600 0.155 0.000 0.968 7 E CA 1.118 57.514 56.400 -0.006 0.000 0.939 7 E CB -0.026 29.503 29.700 -0.285 0.000 0.921 7 E HN 1.034 nan 8.360 nan 0.000 0.477 8 G N 2.787 111.681 108.800 0.157 0.000 2.238 8 G HA2 -0.258 3.703 3.960 0.002 0.000 0.217 8 G HA3 -0.258 3.703 3.960 0.002 0.000 0.217 8 G C 0.329 175.296 174.900 0.111 0.000 0.996 8 G CA 0.206 45.395 45.100 0.148 0.000 0.632 8 G HN 0.684 nan 8.290 nan 0.000 0.503 9 S N -0.273 115.494 115.700 0.112 0.000 2.677 9 S HA 0.691 5.162 4.470 0.002 0.000 0.290 9 S C -1.229 173.414 174.600 0.072 0.000 1.124 9 S CA -0.107 58.144 58.200 0.085 0.000 1.017 9 S CB 1.292 64.544 63.200 0.088 0.000 1.215 9 S HN 0.228 nan 8.310 nan 0.000 0.524 10 D N 0.745 121.181 120.400 0.059 0.000 2.619 10 D HA 0.564 5.205 4.640 0.002 0.000 0.241 10 D C -0.817 175.512 176.300 0.048 0.000 1.087 10 D CA -0.248 53.782 54.000 0.049 0.000 0.851 10 D CB 1.856 42.673 40.800 0.028 0.000 1.474 10 D HN 0.629 nan 8.370 nan 0.000 0.478 11 A N 1.428 124.278 122.820 0.049 0.000 2.354 11 A HA 0.546 4.867 4.320 0.002 0.000 0.269 11 A C -0.693 176.894 177.584 0.005 0.000 1.109 11 A CA -0.353 51.705 52.037 0.034 0.000 0.800 11 A CB 0.518 19.541 19.000 0.038 0.000 1.045 11 A HN 0.402 nan 8.150 nan 0.000 0.489 12 L N 3.110 124.331 121.223 -0.003 0.000 2.406 12 L HA 0.568 4.909 4.340 0.002 0.000 0.270 12 L C -1.314 175.531 176.870 -0.041 0.000 0.982 12 L CA -0.020 54.810 54.840 -0.015 0.000 0.843 12 L CB 1.079 43.144 42.059 0.011 0.000 1.225 12 L HN 0.610 nan 8.230 nan 0.000 0.412 13 L N 4.910 126.058 121.223 -0.124 0.000 2.307 13 L HA 0.634 4.975 4.340 0.002 0.000 0.284 13 L C -0.470 176.356 176.870 -0.073 0.000 1.023 13 L CA -0.512 54.172 54.840 -0.260 0.000 0.810 13 L CB 1.740 43.412 42.059 -0.645 0.000 1.231 13 L HN 0.610 nan 8.230 nan 0.000 0.423 14 Q N 2.661 122.514 119.800 0.088 0.000 2.271 14 Q HA 0.414 4.755 4.340 0.002 0.000 0.268 14 Q C -1.617 174.492 176.000 0.182 0.000 1.021 14 Q CA -0.507 55.363 55.803 0.112 0.000 0.802 14 Q CB 2.835 31.625 28.738 0.087 0.000 1.282 14 Q HN 0.613 nan 8.270 nan 0.000 0.431 15 c N 2.281 120.960 118.600 0.133 0.000 2.521 15 c HA 0.234 4.805 4.570 0.002 0.000 0.291 15 c C -0.322 173.811 174.090 0.071 0.000 1.074 15 c CA -0.938 55.463 56.329 0.120 0.000 1.495 15 c CB -0.079 42.515 42.510 0.140 0.000 1.862 15 c HN 0.764 nan 8.230 nan 0.000 0.418 16 D N 1.406 121.840 120.400 0.057 0.000 2.401 16 D HA 0.407 5.048 4.640 0.002 0.000 0.254 16 D C 1.320 177.640 176.300 0.033 0.000 1.192 16 D CA 1.884 55.908 54.000 0.040 0.000 0.885 16 D CB 0.552 41.372 40.800 0.034 0.000 1.147 16 D HN 0.950 nan 8.370 nan 0.000 0.478 17 G N 2.292 111.109 108.800 0.029 0.000 2.179 17 G HA2 0.023 3.984 3.960 0.002 0.000 0.257 17 G HA3 0.023 3.984 3.960 0.002 0.000 0.257 17 G C 0.349 175.265 174.900 0.025 0.000 1.010 17 G CA 0.546 45.660 45.100 0.024 0.000 0.736 17 G HN 0.999 nan 8.290 nan 0.000 0.513 18 A N -1.366 121.474 122.820 0.034 0.000 2.593 18 A HA 0.913 5.234 4.320 0.002 0.000 0.304 18 A C -0.601 177.014 177.584 0.051 0.000 1.233 18 A CA -0.335 51.725 52.037 0.039 0.000 0.661 18 A CB 1.013 20.038 19.000 0.041 0.000 1.338 18 A HN 0.484 nan 8.150 nan 0.000 0.495 19 K N 0.194 120.632 120.400 0.063 0.000 2.422 19 K HA 0.603 4.924 4.320 0.002 0.000 0.251 19 K C -1.306 175.365 176.600 0.119 0.000 0.933 19 K CA -0.457 55.876 56.287 0.077 0.000 0.798 19 K CB 2.301 34.839 32.500 0.062 0.000 1.238 19 K HN 0.546 nan 8.250 nan 0.000 0.428 20 I N 2.327 122.972 120.570 0.126 0.000 2.556 20 I HA -0.018 4.153 4.170 0.002 0.000 0.284 20 I C -0.013 176.223 176.117 0.198 0.000 1.114 20 I CA 0.182 61.589 61.300 0.179 0.000 1.418 20 I CB 0.131 38.175 38.000 0.073 0.000 1.394 20 I HN 0.532 nan 8.210 nan 0.000 0.552 21 H N 7.160 126.319 119.070 0.149 0.000 2.646 21 H HA 0.417 4.974 4.556 0.002 0.000 0.328 21 H C -0.857 174.556 175.328 0.141 0.000 0.998 21 H CA -0.749 55.362 56.048 0.106 0.000 1.225 21 H CB 0.747 30.554 29.762 0.075 0.000 1.457 21 H HN 0.315 nan 8.280 nan 0.000 0.505 22 I N 6.056 126.411 120.570 -0.357 0.000 2.379 22 I HA 0.056 4.227 4.170 0.002 0.000 0.290 22 I C 1.070 176.933 176.117 -0.424 0.000 1.063 22 I CA 0.145 61.301 61.300 -0.240 0.000 1.351 22 I CB 1.061 38.984 38.000 -0.129 0.000 1.410 22 I HN 0.800 nan 8.210 nan 0.000 0.505 23 K N 6.286 126.582 120.400 -0.175 0.000 2.099 23 K HA 0.114 4.435 4.320 0.002 0.000 0.203 23 K C 0.297 176.879 176.600 -0.030 0.000 1.047 23 K CA 0.663 56.905 56.287 -0.076 0.000 0.963 23 K CB 0.363 32.888 32.500 0.043 0.000 0.759 23 K HN 0.628 nan 8.250 nan 0.000 0.451 24 R N -0.770 119.729 120.500 -0.001 0.000 2.690 24 R HA 0.695 5.036 4.340 0.002 0.000 0.269 24 R C -1.973 174.338 176.300 0.019 0.000 1.037 24 R CA -1.039 55.065 56.100 0.008 0.000 0.877 24 R CB 1.593 31.902 30.300 0.015 0.000 1.255 24 R HN 0.006 nan 8.270 nan 0.000 0.467 25 A N 1.365 124.190 122.820 0.008 0.000 2.566 25 A HA 0.633 4.954 4.320 0.002 0.000 0.297 25 A C -1.840 175.721 177.584 -0.039 0.000 1.059 25 A CA -0.764 51.273 52.037 0.000 0.000 0.691 25 A CB 2.244 21.254 19.000 0.016 0.000 1.282 25 A HN 0.791 nan 8.150 nan 0.000 0.401 26 N N 0.046 118.698 118.700 -0.080 0.000 2.310 26 N HA 0.516 5.257 4.740 0.002 0.000 0.292 26 N C -1.907 173.459 175.510 -0.241 0.000 1.049 26 N CA -0.267 52.698 53.050 -0.143 0.000 0.849 26 N CB 1.371 39.781 38.487 -0.127 0.000 1.532 26 N HN 0.648 nan 8.380 nan 0.000 0.479 27 Y N 3.573 123.576 120.300 -0.494 0.000 2.369 27 Y HA 0.725 5.276 4.550 0.002 0.000 0.337 27 Y C 0.447 176.074 175.900 -0.456 0.000 0.961 27 Y CA 0.333 58.056 58.100 -0.627 0.000 1.186 27 Y CB 0.440 38.257 38.460 -1.071 0.000 1.139 27 Y HN 0.737 nan 8.280 nan 0.000 0.494 28 G N 5.076 113.325 108.800 -0.919 0.000 2.579 28 G HA2 0.220 4.181 3.960 0.002 0.000 0.080 28 G HA3 0.220 4.181 3.960 0.002 0.000 0.080 28 G C -1.551 172.822 174.900 -0.879 0.000 1.040 28 G CA -0.766 43.850 45.100 -0.807 0.000 1.118 28 G HN 0.662 nan 8.290 nan 0.000 0.485 29 R N 0.015 120.145 120.500 -0.616 0.000 2.560 29 R HA 0.610 4.951 4.340 0.002 0.000 0.267 29 R C -0.384 175.800 176.300 -0.192 0.000 1.150 29 R CA -0.550 55.252 56.100 -0.496 0.000 0.997 29 R CB 1.229 31.384 30.300 -0.241 0.000 1.250 29 R HN 0.498 nan 8.270 nan 0.000 0.433 30 R N 1.969 122.457 120.500 -0.019 0.000 2.509 30 R HA 0.129 4.470 4.340 0.002 0.000 0.297 30 R C -0.492 175.864 176.300 0.094 0.000 0.951 30 R CA 0.088 56.209 56.100 0.034 0.000 1.103 30 R CB 1.091 31.407 30.300 0.027 0.000 1.283 30 R HN 0.698 nan 8.270 nan 0.000 0.534 31 Q N -2.019 117.876 119.800 0.159 0.000 2.522 31 Q HA 0.192 4.533 4.340 0.002 0.000 0.285 31 Q C -0.219 175.875 176.000 0.157 0.000 0.982 31 Q CA -0.882 55.004 55.803 0.139 0.000 0.805 31 Q CB 0.896 29.699 28.738 0.108 0.000 1.457 31 Q HN -0.077 nan 8.270 nan 0.000 0.394 32 H N 1.313 120.417 119.070 0.057 0.000 2.363 32 H HA -0.085 4.472 4.556 0.002 0.000 0.301 32 H C 0.354 175.706 175.328 0.040 0.000 1.074 32 H CA 2.401 58.479 56.048 0.051 0.000 1.354 32 H CB 0.491 30.271 29.762 0.030 0.000 1.397 32 H HN 0.745 nan 8.280 nan 0.000 0.516 33 D N 0.819 121.326 120.400 0.177 0.000 2.117 33 D HA -0.063 4.578 4.640 0.002 0.000 0.198 33 D C 0.883 177.162 176.300 -0.036 0.000 0.982 33 D CA 0.264 54.325 54.000 0.102 0.000 0.828 33 D CB -0.267 40.585 40.800 0.088 0.000 0.967 33 D HN 0.073 nan 8.370 nan 0.000 0.464 34 V N 1.702 121.542 119.914 -0.122 0.000 2.617 34 V HA -0.111 4.010 4.120 0.002 0.000 0.304 34 V C 1.023 176.967 176.094 -0.250 0.000 1.040 34 V CA -0.238 61.872 62.300 -0.315 0.000 1.149 34 V CB 0.165 31.544 31.823 -0.741 0.000 0.914 34 V HN 0.426 nan 8.190 nan 0.000 0.487 35 c N 4.177 122.686 118.600 -0.152 0.000 3.899 35 c HA -0.153 4.418 4.570 0.002 0.000 0.297 35 c C 1.802 175.969 174.090 0.128 0.000 1.371 35 c CA 0.912 57.270 56.329 0.049 0.000 2.088 35 c CB -2.658 39.933 42.510 0.136 0.000 1.346 35 c HN 1.179 nan 8.230 nan 0.000 0.658 36 S N -1.407 114.301 115.700 0.013 0.000 2.505 36 S HA 0.204 4.675 4.470 0.002 0.000 0.216 36 S C 0.508 175.080 174.600 -0.047 0.000 1.018 36 S CA -0.040 58.138 58.200 -0.037 0.000 0.911 36 S CB 0.088 63.222 63.200 -0.110 0.000 0.818 36 S HN 0.806 nan 8.310 nan 0.000 0.497 37 I N 3.065 123.617 120.570 -0.030 0.000 2.752 37 I HA 0.313 4.484 4.170 0.002 0.000 0.289 37 I C 1.323 177.395 176.117 -0.075 0.000 1.197 37 I CA 1.601 62.880 61.300 -0.036 0.000 1.432 37 I CB 0.132 38.119 38.000 -0.021 0.000 1.359 37 I HN 0.600 nan 8.210 nan 0.000 0.571 38 G N 6.151 114.913 108.800 -0.063 0.000 2.168 38 G HA2 -0.254 3.707 3.960 0.002 0.000 0.263 38 G HA3 -0.254 3.707 3.960 0.002 0.000 0.263 38 G C 0.247 175.080 174.900 -0.113 0.000 0.977 38 G CA -0.209 44.843 45.100 -0.080 0.000 0.659 38 G HN 0.594 nan 8.290 nan 0.000 0.533 39 R N 0.560 120.989 120.500 -0.118 0.000 2.312 39 R HA 0.451 4.792 4.340 0.002 0.000 0.311 39 R C -2.338 173.925 176.300 -0.063 0.000 1.004 39 R CA -1.932 54.089 56.100 -0.132 0.000 0.902 39 R CB 0.711 30.912 30.300 -0.165 0.000 1.073 39 R HN 0.117 nan 8.270 nan 0.000 0.457 40 P HA -0.024 nan 4.420 nan 0.000 0.267 40 P C 0.474 177.776 177.300 0.003 0.000 1.200 40 P CA -0.052 63.039 63.100 -0.014 0.000 0.772 40 P CB 0.626 32.319 31.700 -0.012 0.000 0.855 41 D N 2.364 122.781 120.400 0.029 0.000 2.149 41 D HA -0.255 4.387 4.640 0.002 0.000 0.194 41 D C 1.370 177.700 176.300 0.051 0.000 1.001 41 D CA 1.955 55.993 54.000 0.062 0.000 0.849 41 D CB -0.265 40.575 40.800 0.067 0.000 0.939 41 D HN 0.412 nan 8.370 nan 0.000 0.449 42 N N 0.112 118.832 118.700 0.033 0.000 2.453 42 N HA -0.166 4.575 4.740 0.002 0.000 0.183 42 N C 1.103 176.630 175.510 0.027 0.000 1.041 42 N CA 0.912 53.980 53.050 0.030 0.000 0.900 42 N CB -0.579 37.921 38.487 0.023 0.000 0.961 42 N HN 0.444 nan 8.380 nan 0.000 0.443 43 Q N -0.522 119.294 119.800 0.026 0.000 2.360 43 Q HA 0.297 4.638 4.340 0.002 0.000 0.202 43 Q C 0.847 176.869 176.000 0.037 0.000 0.915 43 Q CA 0.213 56.042 55.803 0.043 0.000 0.943 43 Q CB 0.345 29.121 28.738 0.064 0.000 1.064 43 Q HN 0.441 nan 8.270 nan 0.000 0.511 44 L N -1.298 119.924 121.223 -0.001 0.000 2.920 44 L HA 0.119 4.460 4.340 0.002 0.000 0.257 44 L C 2.024 178.903 176.870 0.015 0.000 1.150 44 L CA 0.284 55.087 54.840 -0.062 0.000 0.959 44 L CB 0.157 42.035 42.059 -0.302 0.000 1.321 44 L HN 0.142 nan 8.230 nan 0.000 0.555 45 T N -3.319 111.268 114.554 0.055 0.000 2.788 45 T HA -0.159 4.192 4.350 0.002 0.000 0.268 45 T C 0.923 175.653 174.700 0.050 0.000 1.044 45 T CA 0.753 62.900 62.100 0.079 0.000 1.139 45 T CB -0.280 68.623 68.868 0.058 0.000 0.867 45 T HN 0.106 nan 8.240 nan 0.000 0.454 46 D N 2.796 123.208 120.400 0.019 0.000 2.359 46 D HA 0.137 4.778 4.640 0.002 0.000 0.250 46 D C 1.029 177.324 176.300 -0.009 0.000 1.264 46 D CA 0.140 54.138 54.000 -0.002 0.000 0.911 46 D CB 0.973 41.758 40.800 -0.024 0.000 1.056 46 D HN 0.475 nan 8.370 nan 0.000 0.499 47 T N 0.487 115.045 114.554 0.007 0.000 3.105 47 T HA 0.102 4.453 4.350 0.002 0.000 0.253 47 T C 0.742 175.434 174.700 -0.014 0.000 1.047 47 T CA -0.564 61.542 62.100 0.010 0.000 0.944 47 T CB -0.162 68.735 68.868 0.049 0.000 1.016 47 T HN 0.184 nan 8.240 nan 0.000 0.544 48 N N 0.850 119.533 118.700 -0.030 0.000 2.598 48 N HA 0.207 4.948 4.740 0.002 0.000 0.309 48 N C -1.151 174.322 175.510 -0.063 0.000 1.645 48 N CA -0.621 52.407 53.050 -0.038 0.000 0.936 48 N CB 0.066 38.540 38.487 -0.022 0.000 1.323 48 N HN 0.416 nan 8.380 nan 0.000 0.497 49 c N 2.133 120.673 118.600 -0.100 0.000 2.225 49 c HA 0.578 5.149 4.570 0.002 0.000 0.328 49 c C -0.553 173.436 174.090 -0.168 0.000 1.187 49 c CA -0.663 55.583 56.329 -0.138 0.000 1.665 49 c CB -1.793 40.606 42.510 -0.185 0.000 2.253 49 c HN 0.401 nan 8.230 nan 0.000 0.497 50 L N 5.484 126.633 121.223 -0.122 0.000 2.365 50 L HA 0.471 4.812 4.340 0.002 0.000 0.273 50 L C 0.231 177.050 176.870 -0.086 0.000 1.000 50 L CA -0.180 54.592 54.840 -0.113 0.000 0.819 50 L CB 2.090 44.105 42.059 -0.072 0.000 1.284 50 L HN 0.495 nan 8.230 nan 0.000 0.418 51 S N 1.216 116.868 115.700 -0.080 0.000 2.452 51 S HA 0.195 4.666 4.470 0.002 0.000 0.284 51 S C 0.706 175.308 174.600 0.002 0.000 1.171 51 S CA -0.596 57.595 58.200 -0.015 0.000 1.064 51 S CB 1.667 64.883 63.200 0.027 0.000 0.967 51 S HN 0.625 nan 8.310 nan 0.000 0.484 52 Q N 2.150 121.958 119.800 0.015 0.000 2.029 52 Q HA -0.162 4.179 4.340 0.002 0.000 0.209 52 Q C 1.417 177.432 176.000 0.025 0.000 0.999 52 Q CA 1.821 57.633 55.803 0.014 0.000 0.857 52 Q CB -0.193 28.553 28.738 0.014 0.000 0.926 52 Q HN 0.801 nan 8.270 nan 0.000 0.415 53 S N -0.643 115.085 115.700 0.047 0.000 2.588 53 S HA 0.173 4.644 4.470 0.002 0.000 0.245 53 S C 1.298 175.960 174.600 0.103 0.000 1.021 53 S CA 0.072 58.305 58.200 0.055 0.000 1.006 53 S CB 0.532 63.755 63.200 0.039 0.000 0.830 53 S HN 0.313 nan 8.310 nan 0.000 0.468 54 S N 1.322 117.095 115.700 0.121 0.000 2.402 54 S HA -0.141 4.330 4.470 0.002 0.000 0.229 54 S C 1.714 176.402 174.600 0.146 0.000 1.021 54 S CA 1.456 59.775 58.200 0.199 0.000 0.974 54 S CB -1.307 61.899 63.200 0.010 0.000 0.800 54 S HN 0.503 nan 8.310 nan 0.000 0.484 55 T N 3.138 117.730 114.554 0.065 0.000 2.643 55 T HA -0.118 4.233 4.350 0.002 0.000 0.264 55 T C 2.394 177.115 174.700 0.034 0.000 1.045 55 T CA 2.043 64.165 62.100 0.037 0.000 1.155 55 T CB -0.833 68.043 68.868 0.012 0.000 0.863 55 T HN 0.787 nan 8.240 nan 0.000 0.420 56 S N 1.542 117.260 115.700 0.031 0.000 2.399 56 S HA -0.113 4.358 4.470 0.002 0.000 0.231 56 S C 1.955 176.564 174.600 0.014 0.000 1.022 56 S CA 1.332 59.542 58.200 0.016 0.000 0.983 56 S CB -0.320 62.887 63.200 0.011 0.000 0.803 56 S HN 0.294 nan 8.310 nan 0.000 0.480 57 K N 1.470 121.893 120.400 0.039 0.000 2.026 57 K HA 0.094 4.415 4.320 0.002 0.000 0.208 57 K C 2.129 178.733 176.600 0.007 0.000 1.048 57 K CA 1.612 57.903 56.287 0.006 0.000 0.929 57 K CB -0.512 32.000 32.500 0.020 0.000 0.713 57 K HN 0.281 nan 8.250 nan 0.000 0.439 58 M N 0.108 119.754 119.600 0.077 0.000 2.229 58 M HA 0.017 4.498 4.480 0.002 0.000 0.264 58 M C 2.208 178.501 176.300 -0.011 0.000 1.063 58 M CA 1.574 56.900 55.300 0.044 0.000 1.114 58 M CB -1.142 31.499 32.600 0.068 0.000 1.387 58 M HN 0.291 nan 8.290 nan 0.000 0.420 59 A N 0.054 122.866 122.820 -0.013 0.000 1.898 59 A HA -0.195 4.126 4.320 0.002 0.000 0.216 59 A C 2.146 179.718 177.584 -0.019 0.000 1.181 59 A CA 1.880 53.902 52.037 -0.025 0.000 0.620 59 A CB -0.744 18.242 19.000 -0.023 0.000 0.819 59 A HN 0.577 nan 8.150 nan 0.000 0.442 60 E N -0.183 120.004 120.200 -0.022 0.000 2.038 60 E HA -0.251 4.100 4.350 0.002 0.000 0.195 60 E C 2.227 178.805 176.600 -0.036 0.000 1.000 60 E CA 1.498 57.880 56.400 -0.029 0.000 0.803 60 E CB -0.134 29.541 29.700 -0.041 0.000 0.750 60 E HN 0.596 nan 8.360 nan 0.000 0.448 61 R N -0.958 119.513 120.500 -0.048 0.000 2.115 61 R HA -0.004 4.337 4.340 0.002 0.000 0.226 61 R C 2.147 178.421 176.300 -0.044 0.000 1.100 61 R CA 1.300 57.368 56.100 -0.053 0.000 0.980 61 R CB 0.105 30.361 30.300 -0.075 0.000 0.875 61 R HN 0.325 nan 8.270 nan 0.000 0.445 62 c N -1.627 116.947 118.600 -0.043 0.000 3.123 62 c HA 0.292 4.863 4.570 0.002 0.000 0.399 62 c C 1.313 175.389 174.090 -0.024 0.000 1.320 62 c CA -0.804 55.496 56.329 -0.048 0.000 1.949 62 c CB -0.095 42.362 42.510 -0.087 0.000 2.692 62 c HN 0.454 nan 8.230 nan 0.000 0.623 63 G N 0.217 109.010 108.800 -0.013 0.000 2.225 63 G HA2 0.376 4.337 3.960 0.002 0.000 0.245 63 G HA3 0.376 4.337 3.960 0.002 0.000 0.245 63 G C 1.144 176.063 174.900 0.032 0.000 1.249 63 G CA 0.973 46.084 45.100 0.018 0.000 0.919 63 G HN 1.283 nan 8.290 nan 0.000 0.486 64 G N 1.583 110.415 108.800 0.055 0.000 2.205 64 G HA2 -0.260 3.701 3.960 0.002 0.000 0.261 64 G HA3 -0.260 3.701 3.960 0.002 0.000 0.261 64 G C 0.571 175.492 174.900 0.034 0.000 0.980 64 G CA 0.802 45.930 45.100 0.046 0.000 0.632 64 G HN 0.834 nan 8.290 nan 0.000 0.533 65 K N 0.139 120.554 120.400 0.026 0.000 2.106 65 K HA 0.618 4.939 4.320 0.002 0.000 0.246 65 K C 1.159 177.775 176.600 0.028 0.000 0.987 65 K CA 0.076 56.374 56.287 0.018 0.000 0.904 65 K CB 1.579 34.080 32.500 0.001 0.000 1.071 65 K HN 0.053 nan 8.250 nan 0.000 0.453 66 S N 0.195 115.910 115.700 0.024 0.000 2.501 66 S HA -0.043 4.428 4.470 0.002 0.000 0.220 66 S C 0.059 174.677 174.600 0.029 0.000 0.997 66 S CA 0.557 58.777 58.200 0.034 0.000 0.919 66 S CB 0.232 63.450 63.200 0.029 0.000 0.778 66 S HN 0.596 nan 8.310 nan 0.000 0.523 67 E N -0.875 119.331 120.200 0.010 0.000 2.392 67 E HA 0.500 4.852 4.350 0.002 0.000 0.279 67 E C -2.054 174.531 176.600 -0.025 0.000 0.964 67 E CA -0.833 55.564 56.400 -0.004 0.000 0.777 67 E CB 1.938 31.641 29.700 0.004 0.000 1.249 67 E HN 0.190 nan 8.360 nan 0.000 0.449 68 c N 4.201 122.774 118.600 -0.046 0.000 2.985 68 c HA 0.639 5.210 4.570 0.002 0.000 0.332 68 c C -1.659 172.400 174.090 -0.052 0.000 1.164 68 c CA -0.417 55.879 56.329 -0.055 0.000 1.347 68 c CB 0.540 42.999 42.510 -0.085 0.000 1.764 68 c HN 0.712 nan 8.230 nan 0.000 0.489 69 I N 5.490 126.037 120.570 -0.038 0.000 2.447 69 I HA 0.598 4.769 4.170 0.002 0.000 0.287 69 I C -0.795 175.306 176.117 -0.026 0.000 1.023 69 I CA -0.463 60.821 61.300 -0.026 0.000 1.083 69 I CB 1.829 39.819 38.000 -0.017 0.000 1.245 69 I HN 0.354 nan 8.210 nan 0.000 0.434 70 V N 7.419 127.325 119.914 -0.012 0.000 2.623 70 V HA 0.383 4.504 4.120 0.002 0.000 0.304 70 V C -2.490 173.622 176.094 0.029 0.000 1.054 70 V CA -1.837 60.458 62.300 -0.010 0.000 0.882 70 V CB 2.103 33.926 31.823 0.000 0.000 1.002 70 V HN 0.508 nan 8.190 nan 0.000 0.424 71 P HA 0.275 nan 4.420 nan 0.000 0.271 71 P C -0.453 176.910 177.300 0.105 0.000 1.216 71 P CA -0.078 63.045 63.100 0.039 0.000 0.771 71 P CB 0.766 32.471 31.700 0.009 0.000 0.864 72 A N 2.860 125.751 122.820 0.119 0.000 2.807 72 A HA 0.510 4.831 4.320 0.002 0.000 0.307 72 A C 0.255 177.854 177.584 0.025 0.000 1.532 72 A CA 0.126 52.227 52.037 0.107 0.000 1.215 72 A CB -0.941 18.155 19.000 0.160 0.000 1.127 72 A HN 0.538 nan 8.150 nan 0.000 0.543 73 S N 1.118 116.749 115.700 -0.115 0.000 2.579 73 S HA 0.387 4.858 4.470 0.002 0.000 0.272 73 S C 0.292 174.851 174.600 -0.067 0.000 1.141 73 S CA -0.886 57.304 58.200 -0.016 0.000 0.843 73 S CB 0.958 64.202 63.200 0.073 0.000 1.122 73 S HN 0.351 nan 8.310 nan 0.000 0.468 74 N N 0.484 119.270 118.700 0.144 0.000 2.364 74 N HA -0.020 4.722 4.740 0.002 0.000 0.183 74 N C 1.003 176.569 175.510 0.094 0.000 1.022 74 N CA 0.947 54.106 53.050 0.181 0.000 0.883 74 N CB -0.646 37.962 38.487 0.201 0.000 0.965 74 N HN 0.678 nan 8.380 nan 0.000 0.438 75 F N 1.069 120.998 119.950 -0.035 0.000 2.234 75 F HA -0.096 4.432 4.527 0.002 0.000 0.299 75 F C 1.921 177.631 175.800 -0.150 0.000 1.087 75 F CA 0.816 58.775 58.000 -0.069 0.000 1.340 75 F CB 0.177 39.141 39.000 -0.060 0.000 1.031 75 F HN -0.205 nan 8.300 nan 0.000 0.500 76 V N -1.025 118.794 119.914 -0.158 0.000 2.500 76 V HA -0.142 3.979 4.120 0.002 0.000 0.243 76 V C 1.523 177.231 176.094 -0.644 0.000 1.039 76 V CA 1.526 63.534 62.300 -0.487 0.000 1.053 76 V CB -0.489 30.919 31.823 -0.692 0.000 0.695 76 V HN 0.238 nan 8.190 nan 0.000 0.463 77 F N 0.229 120.030 119.950 -0.248 0.000 2.720 77 F HA 0.599 5.126 4.527 0.001 0.000 0.301 77 F C 1.337 177.101 175.800 -0.059 0.000 1.103 77 F CA 0.493 58.389 58.000 -0.172 0.000 1.291 77 F CB 0.018 38.871 39.000 -0.243 0.000 1.086 77 F HN 0.247 nan 8.300 nan 0.000 0.592 78 G N 0.968 109.828 108.800 0.101 0.000 2.730 78 G HA2 -0.184 3.777 3.960 0.002 0.000 0.686 78 G HA3 -0.184 3.777 3.960 0.002 0.000 0.686 78 G C -1.335 173.694 174.900 0.216 0.000 1.343 78 G CA -0.847 44.312 45.100 0.097 0.000 0.826 78 G HN 0.113 nan 8.290 nan 0.000 0.582 79 D N 1.273 121.765 120.400 0.153 0.000 2.380 79 D HA 0.469 5.110 4.640 0.002 0.000 0.230 79 D C -0.134 176.209 176.300 0.072 0.000 1.154 79 D CA -1.751 52.337 54.000 0.148 0.000 0.859 79 D CB 1.293 42.152 40.800 0.098 0.000 1.045 79 D HN 0.160 nan 8.370 nan 0.000 0.495 80 P HA 0.064 nan 4.420 nan 0.000 0.236 80 P C 0.051 177.318 177.300 -0.054 0.000 1.177 80 P CA 0.039 63.128 63.100 -0.019 0.000 0.773 80 P CB -0.068 31.594 31.700 -0.065 0.000 0.878 81 c N -2.531 116.027 118.600 -0.069 0.000 3.226 81 c HA 0.453 5.024 4.570 0.002 0.000 0.365 81 c C -0.329 173.732 174.090 -0.048 0.000 1.027 81 c CA -1.390 54.900 56.329 -0.065 0.000 1.319 81 c CB -0.663 41.789 42.510 -0.097 0.000 1.718 81 c HN 0.021 nan 8.230 nan 0.000 0.554 82 V N 5.119 125.023 119.914 -0.016 0.000 2.673 82 V HA 0.514 4.635 4.120 0.002 0.000 0.303 82 V C 1.549 177.644 176.094 0.003 0.000 1.046 82 V CA 2.992 65.293 62.300 0.002 0.000 1.126 82 V CB 1.006 32.838 31.823 0.014 0.000 0.934 82 V HN 2.412 nan 8.190 nan 0.000 0.487 83 G N 4.051 112.861 108.800 0.017 0.000 2.217 83 G HA2 -0.218 3.743 3.960 0.002 0.000 0.246 83 G HA3 -0.218 3.743 3.960 0.002 0.000 0.246 83 G C 0.335 175.252 174.900 0.028 0.000 0.990 83 G CA 0.228 45.343 45.100 0.024 0.000 0.627 83 G HN 1.028 nan 8.290 nan 0.000 0.522 84 T N 0.596 115.154 114.554 0.006 0.000 2.795 84 T HA 0.480 4.831 4.350 0.002 0.000 0.282 84 T C -0.474 174.234 174.700 0.013 0.000 0.980 84 T CA -0.318 61.782 62.100 -0.001 0.000 1.012 84 T CB 1.605 70.438 68.868 -0.058 0.000 0.936 84 T HN 0.336 nan 8.240 nan 0.000 0.457 85 Y N 3.918 124.188 120.300 -0.051 0.000 2.480 85 Y HA 0.309 4.860 4.550 0.002 0.000 0.341 85 Y C 0.528 176.395 175.900 -0.054 0.000 1.031 85 Y CA -0.042 58.039 58.100 -0.032 0.000 1.295 85 Y CB 0.201 38.657 38.460 -0.008 0.000 1.162 85 Y HN 0.511 nan 8.280 nan 0.000 0.523 86 K N 5.355 125.365 120.400 -0.651 0.000 2.210 86 K HA 0.465 4.786 4.320 0.002 0.000 0.236 86 K C -1.591 174.691 176.600 -0.531 0.000 1.016 86 K CA -0.813 55.080 56.287 -0.658 0.000 0.913 86 K CB 1.480 33.417 32.500 -0.938 0.000 1.141 86 K HN 0.660 nan 8.250 nan 0.000 0.462 87 Y N -1.843 118.208 120.300 -0.415 0.000 2.609 87 Y HA 0.570 5.121 4.550 0.002 0.000 0.336 87 Y C -1.683 174.157 175.900 -0.099 0.000 1.129 87 Y CA -1.592 56.395 58.100 -0.189 0.000 1.040 87 Y CB 0.740 39.122 38.460 -0.131 0.000 1.310 87 Y HN 0.299 nan 8.280 nan 0.000 0.460 88 L N 3.132 124.457 121.223 0.170 0.000 2.280 88 L HA 0.527 4.868 4.340 0.002 0.000 0.287 88 L C -1.126 175.830 176.870 0.143 0.000 1.023 88 L CA -0.191 54.684 54.840 0.059 0.000 0.819 88 L CB 1.019 43.087 42.059 0.016 0.000 1.212 88 L HN 0.778 nan 8.230 nan 0.000 0.420 89 D N 3.522 123.986 120.400 0.106 0.000 2.427 89 D HA 0.345 4.986 4.640 0.002 0.000 0.226 89 D C -1.170 175.174 176.300 0.073 0.000 1.076 89 D CA -0.072 54.011 54.000 0.138 0.000 0.849 89 D CB 1.104 42.021 40.800 0.195 0.000 1.052 89 D HN 0.581 nan 8.370 nan 0.000 0.515 90 T N 3.262 117.870 114.554 0.091 0.000 2.786 90 T HA 0.329 4.680 4.350 0.002 0.000 0.283 90 T C -0.166 174.640 174.700 0.178 0.000 0.992 90 T CA -0.695 61.463 62.100 0.096 0.000 0.954 90 T CB 1.389 70.291 68.868 0.056 0.000 0.934 90 T HN 0.205 nan 8.240 nan 0.000 0.440 91 K N 3.504 123.997 120.400 0.155 0.000 2.213 91 K HA 0.572 4.893 4.320 0.002 0.000 0.270 91 K C -1.180 175.559 176.600 0.231 0.000 1.002 91 K CA -0.623 55.761 56.287 0.161 0.000 0.868 91 K CB 0.445 32.992 32.500 0.079 0.000 1.093 91 K HN 0.647 nan 8.250 nan 0.000 0.454 92 Y N -0.003 120.305 120.300 0.013 0.000 2.670 92 Y HA 0.693 5.244 4.550 0.001 0.000 0.334 92 Y C -1.164 174.764 175.900 0.048 0.000 1.185 92 Y CA -1.108 57.000 58.100 0.014 0.000 1.053 92 Y CB 0.817 39.280 38.460 0.005 0.000 1.298 92 Y HN 0.547 nan 8.280 nan 0.000 0.459 93 S N -0.251 115.503 115.700 0.091 0.000 2.667 93 S HA 0.803 5.274 4.470 0.002 0.000 0.292 93 S C -1.601 173.071 174.600 0.120 0.000 1.126 93 S CA -0.766 57.436 58.200 0.003 0.000 0.881 93 S CB 1.411 64.656 63.200 0.075 0.000 1.132 93 S HN 0.952 nan 8.310 nan 0.000 0.492 94 c N 2.351 120.983 118.600 0.054 0.000 2.319 94 c HA 0.858 5.429 4.570 0.002 0.000 0.323 94 c C 0.440 174.563 174.090 0.054 0.000 1.277 94 c CA -0.434 55.946 56.329 0.086 0.000 1.517 94 c CB -0.183 42.362 42.510 0.059 0.000 2.206 94 c HN 0.849 nan 8.230 nan 0.000 0.486 95 V N 1.376 121.327 119.914 0.062 0.000 3.164 95 V HA 0.678 4.799 4.120 0.002 0.000 0.313 95 V C -0.234 175.873 176.094 0.022 0.000 1.188 95 V CA -0.803 61.513 62.300 0.026 0.000 1.058 95 V CB 1.195 33.020 31.823 0.002 0.000 1.110 95 V HN 0.924 nan 8.190 nan 0.000 0.453 96 Q N -1.028 118.775 119.800 0.005 0.000 2.480 96 Q HA -0.255 4.086 4.340 0.002 0.000 0.265 96 Q C 0.250 176.254 176.000 0.007 0.000 1.072 96 Q CA 1.382 57.188 55.803 0.004 0.000 1.018 96 Q CB -1.262 27.482 28.738 0.009 0.000 1.433 96 Q HN 0.909 nan 8.270 nan 0.000 0.513 97 Q N 1.190 120.993 119.800 0.005 0.000 2.296 97 Q HA 0.135 4.476 4.340 0.002 0.000 0.262 97 Q C -0.019 175.979 176.000 -0.003 0.000 0.981 97 Q CA -0.090 55.716 55.803 0.005 0.000 0.905 97 Q CB 0.773 29.513 28.738 0.005 0.000 1.186 97 Q HN 0.274 nan 8.270 nan 0.000 0.399 98 Q N 2.720 122.519 119.800 -0.002 0.000 2.348 98 Q HA -0.136 4.205 4.340 0.002 0.000 0.331 98 Q C -0.723 175.265 176.000 -0.020 0.000 1.099 98 Q CA 0.552 56.350 55.803 -0.008 0.000 1.021 98 Q CB 0.619 29.355 28.738 -0.003 0.000 1.166 98 Q HN 0.520 nan 8.270 nan 0.000 0.393 99 E N 2.837 123.018 120.200 -0.031 0.000 2.289 99 E HA 0.146 4.497 4.350 0.002 0.000 0.278 99 E C -0.812 175.741 176.600 -0.079 0.000 1.032 99 E CA -0.033 56.337 56.400 -0.051 0.000 0.854 99 E CB 1.445 31.112 29.700 -0.055 0.000 1.046 99 E HN 0.506 nan 8.360 nan 0.000 0.409 100 T N 3.697 118.199 114.554 -0.087 0.000 2.767 100 T HA 0.443 4.794 4.350 0.002 0.000 0.288 100 T C 0.570 175.155 174.700 -0.192 0.000 0.963 100 T CA -0.400 61.626 62.100 -0.123 0.000 1.019 100 T CB 0.319 69.143 68.868 -0.073 0.000 0.923 100 T HN 0.220 nan 8.240 nan 0.000 0.468 101 I N 2.598 122.946 120.570 -0.370 0.000 2.359 101 I HA 0.404 4.575 4.170 0.002 0.000 0.294 101 I C 0.365 176.248 176.117 -0.390 0.000 0.987 101 I CA -0.359 60.660 61.300 -0.469 0.000 1.225 101 I CB 1.502 39.019 38.000 -0.806 0.000 1.366 101 I HN 0.498 nan 8.210 nan 0.000 0.466 102 S N 3.307 118.911 115.700 -0.160 0.000 2.542 102 S HA 0.714 5.185 4.470 0.002 0.000 0.293 102 S C -0.814 173.807 174.600 0.034 0.000 1.089 102 S CA -0.648 57.537 58.200 -0.025 0.000 0.961 102 S CB 2.061 65.253 63.200 -0.013 0.000 1.062 102 S HN 0.606 nan 8.310 nan 0.000 0.483 103 S N 1.771 117.527 115.700 0.092 0.000 2.541 103 S HA 0.557 5.028 4.470 0.002 0.000 0.271 103 S C -1.353 173.294 174.600 0.078 0.000 1.133 103 S CA -0.689 57.564 58.200 0.088 0.000 0.876 103 S CB 0.962 64.243 63.200 0.134 0.000 1.105 103 S HN 0.522 nan 8.310 nan 0.000 0.470 104 I N 2.901 123.496 120.570 0.043 0.000 2.354 104 I HA 0.489 4.660 4.170 0.002 0.000 0.292 104 I C -0.985 175.156 176.117 0.039 0.000 0.989 104 I CA -0.591 60.725 61.300 0.026 0.000 1.188 104 I CB 0.882 38.829 38.000 -0.089 0.000 1.342 104 I HN 0.496 nan 8.210 nan 0.000 0.457 105 I N 5.740 126.362 120.570 0.086 0.000 2.447 105 I HA 0.340 4.511 4.170 0.002 0.000 0.287 105 I C 0.053 176.242 176.117 0.120 0.000 1.023 105 I CA -0.149 61.206 61.300 0.091 0.000 1.083 105 I CB 1.545 39.603 38.000 0.098 0.000 1.245 105 I HN 0.458 nan 8.210 nan 0.000 0.434 106 c N 3.746 122.405 118.600 0.098 0.000 2.657 106 c HA 0.166 4.737 4.570 0.002 0.000 0.404 106 c C 1.037 175.177 174.090 0.084 0.000 1.291 106 c CA -0.535 55.849 56.329 0.092 0.000 2.218 106 c CB -0.115 42.494 42.510 0.164 0.000 2.687 106 c HN 0.784 nan 8.230 nan 0.000 0.634 107 E N 0.441 120.594 120.200 -0.077 0.000 2.465 107 E HA 0.317 4.668 4.350 0.002 0.000 0.260 107 E C 1.175 177.883 176.600 0.181 0.000 0.980 107 E CA 1.037 57.462 56.400 0.041 0.000 0.927 107 E CB 0.032 29.648 29.700 -0.141 0.000 0.934 107 E HN 1.052 nan 8.360 nan 0.000 0.459 108 G N 2.946 111.850 108.800 0.172 0.000 2.179 108 G HA2 -0.210 3.751 3.960 0.002 0.000 0.220 108 G HA3 -0.210 3.751 3.960 0.002 0.000 0.220 108 G C 0.043 175.014 174.900 0.118 0.000 0.990 108 G CA 0.128 45.322 45.100 0.156 0.000 0.646 108 G HN 0.559 nan 8.290 nan 0.000 0.517 109 S N 0.236 116.005 115.700 0.114 0.000 2.704 109 S HA 0.675 5.146 4.470 0.002 0.000 0.305 109 S C -0.901 173.743 174.600 0.073 0.000 1.107 109 S CA -0.678 57.575 58.200 0.087 0.000 0.993 109 S CB 1.747 65.002 63.200 0.091 0.000 1.110 109 S HN 0.251 nan 8.310 nan 0.000 0.534 110 D N 1.843 122.275 120.400 0.054 0.000 2.175 110 D HA 0.423 5.064 4.640 0.002 0.000 0.248 110 D C -0.152 176.177 176.300 0.048 0.000 1.047 110 D CA -0.116 53.909 54.000 0.042 0.000 0.883 110 D CB 1.505 42.318 40.800 0.023 0.000 1.180 110 D HN 0.489 nan 8.370 nan 0.000 0.438 111 S N 1.413 117.143 115.700 0.051 0.000 2.617 111 S HA 0.462 4.933 4.470 0.002 0.000 0.283 111 S C -0.288 174.325 174.600 0.023 0.000 1.189 111 S CA -0.864 57.367 58.200 0.051 0.000 1.036 111 S CB 2.078 65.322 63.200 0.073 0.000 1.014 111 S HN 0.448 nan 8.310 nan 0.000 0.522 112 Q N 1.747 121.559 119.800 0.019 0.000 2.337 112 Q HA 0.465 4.806 4.340 0.002 0.000 0.260 112 Q C -2.068 173.924 176.000 -0.014 0.000 0.982 112 Q CA -0.667 55.135 55.803 -0.001 0.000 0.734 112 Q CB 0.837 29.582 28.738 0.013 0.000 1.272 112 Q HN 0.703 nan 8.270 nan 0.000 0.461 113 L N 3.972 125.137 121.223 -0.096 0.000 2.325 113 L HA 0.606 4.947 4.340 0.002 0.000 0.279 113 L C -0.650 176.141 176.870 -0.132 0.000 1.054 113 L CA -0.096 54.603 54.840 -0.236 0.000 0.804 113 L CB 1.467 43.158 42.059 -0.614 0.000 1.200 113 L HN 0.610 nan 8.230 nan 0.000 0.436 114 L N 1.907 123.131 121.223 0.002 0.000 2.472 114 L HA 0.542 4.883 4.340 0.002 0.000 0.260 114 L C -1.436 175.541 176.870 0.177 0.000 0.963 114 L CA -0.345 54.536 54.840 0.069 0.000 0.829 114 L CB 2.475 44.578 42.059 0.073 0.000 1.348 114 L HN 0.551 nan 8.230 nan 0.000 0.408 115 c N 1.147 119.818 118.600 0.117 0.000 2.346 115 c HA 0.257 4.828 4.570 0.002 0.000 0.326 115 c C 1.110 175.242 174.090 0.070 0.000 1.224 115 c CA -0.815 55.588 56.329 0.124 0.000 1.408 115 c CB 1.004 43.586 42.510 0.119 0.000 2.089 115 c HN 0.811 nan 8.230 nan 0.000 0.456 116 D N 1.238 121.674 120.400 0.060 0.000 2.097 116 D HA -0.055 4.586 4.640 0.002 0.000 0.195 116 D C 0.915 177.234 176.300 0.032 0.000 0.989 116 D CA 1.359 55.382 54.000 0.038 0.000 0.827 116 D CB 0.282 41.100 40.800 0.030 0.000 0.966 116 D HN 0.598 nan 8.370 nan 0.000 0.456 117 R N -0.866 119.654 120.500 0.034 0.000 2.740 117 R HA 0.523 4.864 4.340 0.002 0.000 0.282 117 R C 0.513 176.834 176.300 0.035 0.000 0.969 117 R CA -0.186 55.931 56.100 0.028 0.000 0.918 117 R CB 2.387 32.700 30.300 0.022 0.000 1.175 117 R HN 0.147 nan 8.270 nan 0.000 0.464 118 G N 1.552 110.370 108.800 0.030 0.000 2.642 118 G HA2 -0.258 3.703 3.960 0.002 0.000 0.231 118 G HA3 -0.258 3.703 3.960 0.002 0.000 0.231 118 G C -0.963 173.959 174.900 0.037 0.000 1.338 118 G CA -0.560 44.559 45.100 0.033 0.000 0.883 118 G HN 0.568 nan 8.290 nan 0.000 0.570 119 E N -0.888 119.336 120.200 0.041 0.000 2.266 119 E HA 0.560 4.911 4.350 0.002 0.000 0.268 119 E C 0.068 176.703 176.600 0.059 0.000 0.879 119 E CA -0.941 55.482 56.400 0.038 0.000 0.762 119 E CB 2.105 31.819 29.700 0.024 0.000 1.199 119 E HN 0.532 nan 8.360 nan 0.000 0.422 120 I N 1.986 122.585 120.570 0.048 0.000 2.752 120 I HA 0.040 4.211 4.170 0.002 0.000 0.287 120 I C 0.296 176.452 176.117 0.066 0.000 1.188 120 I CA 0.522 61.862 61.300 0.066 0.000 1.427 120 I CB 0.220 38.172 38.000 -0.080 0.000 1.365 120 I HN 0.245 nan 8.210 nan 0.000 0.585 121 R N 6.908 127.482 120.500 0.124 0.000 2.507 121 R HA 0.376 4.717 4.340 0.002 0.000 0.298 121 R C -1.198 175.181 176.300 0.132 0.000 1.087 121 R CA -0.507 55.650 56.100 0.094 0.000 0.917 121 R CB 0.398 30.745 30.300 0.079 0.000 1.173 121 R HN 0.400 nan 8.270 nan 0.000 0.472 122 I N 4.726 125.352 120.570 0.094 0.000 2.668 122 I HA 0.000 4.172 4.170 0.002 0.000 0.285 122 I C 0.951 177.126 176.117 0.097 0.000 1.168 122 I CA 0.452 61.819 61.300 0.112 0.000 1.424 122 I CB 1.194 39.236 38.000 0.069 0.000 1.377 122 I HN 0.699 nan 8.210 nan 0.000 0.560 123 Q N 6.132 125.997 119.800 0.108 0.000 2.304 123 Q HA 0.140 4.481 4.340 0.002 0.000 0.204 123 Q C 0.332 176.367 176.000 0.058 0.000 0.936 123 Q CA 0.815 56.660 55.803 0.071 0.000 0.878 123 Q CB 0.567 29.341 28.738 0.060 0.000 0.983 123 Q HN 0.755 nan 8.270 nan 0.000 0.516 124 R N -1.749 118.791 120.500 0.067 0.000 2.709 124 R HA 0.791 5.132 4.340 0.002 0.000 0.270 124 R C -1.708 174.626 176.300 0.058 0.000 1.038 124 R CA -0.585 55.545 56.100 0.051 0.000 0.872 124 R CB 0.964 31.286 30.300 0.037 0.000 1.259 124 R HN -0.034 nan 8.270 nan 0.000 0.473 125 A N 1.270 124.113 122.820 0.039 0.000 2.594 125 A HA 0.580 4.901 4.320 0.002 0.000 0.296 125 A C -1.825 175.749 177.584 -0.017 0.000 1.061 125 A CA -0.810 51.242 52.037 0.025 0.000 0.689 125 A CB 2.275 21.300 19.000 0.041 0.000 1.280 125 A HN 0.788 nan 8.150 nan 0.000 0.406 126 N N 0.447 119.113 118.700 -0.056 0.000 2.336 126 N HA 0.418 5.159 4.740 0.002 0.000 0.290 126 N C -2.243 173.150 175.510 -0.195 0.000 1.058 126 N CA -0.193 52.790 53.050 -0.112 0.000 0.865 126 N CB 1.821 40.247 38.487 -0.102 0.000 1.581 126 N HN 0.698 nan 8.380 nan 0.000 0.480 127 Y N 3.470 123.515 120.300 -0.426 0.000 2.369 127 Y HA 0.610 5.161 4.550 0.002 0.000 0.337 127 Y C 0.198 175.859 175.900 -0.399 0.000 0.961 127 Y CA 0.351 58.121 58.100 -0.550 0.000 1.186 127 Y CB 0.530 38.434 38.460 -0.926 0.000 1.139 127 Y HN 0.771 nan 8.280 nan 0.000 0.494 128 G N 5.043 113.309 108.800 -0.891 0.000 2.591 128 G HA2 0.239 4.200 3.960 0.002 0.000 0.104 128 G HA3 0.239 4.200 3.960 0.002 0.000 0.104 128 G C -1.687 172.679 174.900 -0.890 0.000 1.097 128 G CA -0.901 43.738 45.100 -0.768 0.000 1.076 128 G HN 0.651 nan 8.290 nan 0.000 0.485 129 R N 0.021 120.149 120.500 -0.620 0.000 2.522 129 R HA 0.657 4.998 4.340 0.002 0.000 0.273 129 R C -0.390 175.787 176.300 -0.206 0.000 1.133 129 R CA -0.568 55.209 56.100 -0.539 0.000 0.969 129 R CB 1.277 31.399 30.300 -0.296 0.000 1.235 129 R HN 0.528 nan 8.270 nan 0.000 0.433 130 R N 1.774 122.253 120.500 -0.034 0.000 2.541 130 R HA 0.189 4.530 4.340 0.002 0.000 0.332 130 R C -0.620 175.747 176.300 0.112 0.000 0.951 130 R CA -0.163 55.959 56.100 0.037 0.000 1.136 130 R CB 1.257 31.573 30.300 0.026 0.000 1.449 130 R HN 0.472 nan 8.270 nan 0.000 0.531 131 Q N -1.242 118.677 119.800 0.199 0.000 2.389 131 Q HA 0.246 4.587 4.340 0.002 0.000 0.277 131 Q C -0.157 175.952 176.000 0.182 0.000 1.082 131 Q CA -0.586 55.317 55.803 0.167 0.000 0.810 131 Q CB 1.815 30.624 28.738 0.119 0.000 1.374 131 Q HN 0.014 nan 8.270 nan 0.000 0.422 132 H N 1.130 120.244 119.070 0.073 0.000 2.403 132 H HA 0.010 4.567 4.556 0.002 0.000 0.298 132 H C -0.205 175.160 175.328 0.061 0.000 1.059 132 H CA 1.334 57.424 56.048 0.070 0.000 1.363 132 H CB 0.815 30.606 29.762 0.048 0.000 1.410 132 H HN 0.631 nan 8.280 nan 0.000 0.528 133 D N 0.634 121.114 120.400 0.133 0.000 2.340 133 D HA 0.065 4.706 4.640 0.002 0.000 0.220 133 D C 0.101 176.383 176.300 -0.030 0.000 1.039 133 D CA 0.087 54.125 54.000 0.063 0.000 0.866 133 D CB 0.620 41.467 40.800 0.079 0.000 0.913 133 D HN 0.041 nan 8.370 nan 0.000 0.523 134 V N 0.524 120.381 119.914 -0.095 0.000 2.481 134 V HA 0.098 4.219 4.120 0.002 0.000 0.286 134 V C 0.781 176.725 176.094 -0.250 0.000 1.042 134 V CA -0.881 61.250 62.300 -0.282 0.000 0.928 134 V CB 1.512 32.967 31.823 -0.613 0.000 0.986 134 V HN 0.284 nan 8.190 nan 0.000 0.462 135 c N 4.154 122.646 118.600 -0.179 0.000 3.563 135 c HA -0.129 4.442 4.570 0.002 0.000 0.284 135 c C 1.484 175.688 174.090 0.190 0.000 1.356 135 c CA 1.003 57.353 56.329 0.035 0.000 2.166 135 c CB -2.524 40.014 42.510 0.047 0.000 1.399 135 c HN 1.148 nan 8.230 nan 0.000 0.583 136 S N -2.141 113.600 115.700 0.069 0.000 2.780 136 S HA 0.299 4.771 4.470 0.002 0.000 0.248 136 S C 0.183 174.775 174.600 -0.012 0.000 1.036 136 S CA -0.348 57.871 58.200 0.031 0.000 1.061 136 S CB 0.162 63.338 63.200 -0.039 0.000 1.037 136 S HN 0.526 nan 8.310 nan 0.000 0.584 137 I N 3.422 123.987 120.570 -0.008 0.000 2.752 137 I HA 0.201 4.372 4.170 0.002 0.000 0.286 137 I C 1.624 177.705 176.117 -0.060 0.000 1.180 137 I CA 1.665 62.951 61.300 -0.024 0.000 1.404 137 I CB -0.892 37.101 38.000 -0.012 0.000 1.389 137 I HN 0.645 nan 8.210 nan 0.000 0.549 138 G N 6.312 115.086 108.800 -0.044 0.000 2.179 138 G HA2 -0.268 3.693 3.960 0.002 0.000 0.257 138 G HA3 -0.268 3.693 3.960 0.002 0.000 0.257 138 G C 0.501 175.349 174.900 -0.087 0.000 1.010 138 G CA -0.190 44.878 45.100 -0.053 0.000 0.736 138 G HN 0.533 nan 8.290 nan 0.000 0.513 139 R N 0.607 121.048 120.500 -0.098 0.000 2.297 139 R HA 0.398 4.740 4.340 0.002 0.000 0.308 139 R C -2.006 174.253 176.300 -0.068 0.000 1.029 139 R CA -1.883 54.138 56.100 -0.132 0.000 0.929 139 R CB 0.822 31.025 30.300 -0.162 0.000 1.046 139 R HN 0.223 nan 8.270 nan 0.000 0.461 140 P HA 0.002 nan 4.420 nan 0.000 0.269 140 P C 0.768 178.001 177.300 -0.112 0.000 1.209 140 P CA -0.070 62.959 63.100 -0.119 0.000 0.776 140 P CB 0.334 31.913 31.700 -0.202 0.000 0.876 141 H N 2.194 121.280 119.070 0.027 0.000 2.394 141 H HA -0.224 4.333 4.556 0.002 0.000 0.297 141 H C 1.060 176.424 175.328 0.060 0.000 1.113 141 H CA 1.694 57.781 56.048 0.064 0.000 1.277 141 H CB -0.985 28.821 29.762 0.074 0.000 1.370 141 H HN 0.330 nan 8.280 nan 0.000 0.506 142 Q N 1.061 120.740 119.800 -0.203 0.000 2.096 142 Q HA -0.130 4.211 4.340 0.002 0.000 0.204 142 Q C 2.326 178.314 176.000 -0.021 0.000 0.982 142 Q CA 1.887 57.639 55.803 -0.086 0.000 0.850 142 Q CB -0.164 28.483 28.738 -0.151 0.000 0.901 142 Q HN 0.679 nan 8.270 nan 0.000 0.422 143 Q N -0.718 119.061 119.800 -0.035 0.000 2.444 143 Q HA 0.076 4.417 4.340 0.002 0.000 0.206 143 Q C 1.021 177.035 176.000 0.022 0.000 0.948 143 Q CA 0.430 56.237 55.803 0.008 0.000 0.946 143 Q CB 0.371 29.119 28.738 0.017 0.000 1.027 143 Q HN 0.368 nan 8.270 nan 0.000 0.513 144 L N -0.930 120.290 121.223 -0.004 0.000 2.781 144 L HA 0.135 4.476 4.340 0.002 0.000 0.245 144 L C 2.019 178.910 176.870 0.035 0.000 1.118 144 L CA -0.050 54.734 54.840 -0.093 0.000 0.918 144 L CB 0.033 41.859 42.059 -0.389 0.000 1.246 144 L HN 0.023 nan 8.230 nan 0.000 0.526 145 K N 1.358 121.831 120.400 0.120 0.000 2.001 145 K HA -0.211 4.111 4.320 0.002 0.000 0.214 145 K C 1.056 177.721 176.600 0.108 0.000 1.050 145 K CA 1.530 57.910 56.287 0.156 0.000 0.934 145 K CB -0.039 32.526 32.500 0.108 0.000 0.718 145 K HN 0.117 nan 8.250 nan 0.000 0.443 146 N N 1.296 120.027 118.700 0.051 0.000 2.406 146 N HA -0.051 4.690 4.740 0.002 0.000 0.269 146 N C -0.448 175.068 175.510 0.010 0.000 1.210 146 N CA 0.426 53.488 53.050 0.019 0.000 0.966 146 N CB 0.832 39.312 38.487 -0.012 0.000 1.293 146 N HN 0.291 nan 8.380 nan 0.000 0.491 147 T N -0.132 114.442 114.554 0.032 0.000 3.206 147 T HA 0.159 4.510 4.350 0.002 0.000 0.253 147 T C 0.525 175.224 174.700 -0.002 0.000 1.042 147 T CA -0.444 61.675 62.100 0.032 0.000 0.931 147 T CB -0.449 68.466 68.868 0.078 0.000 1.029 147 T HN 0.416 nan 8.240 nan 0.000 0.564 148 N N 0.453 119.139 118.700 -0.023 0.000 2.622 148 N HA 0.229 4.971 4.740 0.002 0.000 0.304 148 N C -1.187 174.288 175.510 -0.060 0.000 1.844 148 N CA -0.532 52.497 53.050 -0.034 0.000 0.886 148 N CB 0.345 38.822 38.487 -0.017 0.000 1.366 148 N HN 0.421 nan 8.380 nan 0.000 0.491 149 c N 2.150 120.690 118.600 -0.100 0.000 2.246 149 c HA 0.634 5.205 4.570 0.002 0.000 0.329 149 c C -0.557 173.433 174.090 -0.167 0.000 1.221 149 c CA -0.507 55.741 56.329 -0.134 0.000 1.697 149 c CB -1.732 40.671 42.510 -0.179 0.000 2.312 149 c HN 0.419 nan 8.230 nan 0.000 0.509 150 L N 5.137 126.289 121.223 -0.118 0.000 2.370 150 L HA 0.612 4.953 4.340 0.002 0.000 0.266 150 L C -0.007 176.819 176.870 -0.073 0.000 1.002 150 L CA -0.240 54.537 54.840 -0.105 0.000 0.818 150 L CB 2.025 44.045 42.059 -0.064 0.000 1.325 150 L HN 0.567 nan 8.230 nan 0.000 0.418 151 S N 0.498 116.163 115.700 -0.057 0.000 2.653 151 S HA 0.166 4.637 4.470 0.002 0.000 0.272 151 S C 0.632 175.238 174.600 0.010 0.000 1.221 151 S CA -0.685 57.515 58.200 -0.001 0.000 1.149 151 S CB 1.055 64.285 63.200 0.049 0.000 1.029 151 S HN 0.753 nan 8.310 nan 0.000 0.481 152 Q N 3.194 123.002 119.800 0.013 0.000 2.234 152 Q HA -0.103 4.238 4.340 0.002 0.000 0.206 152 Q C 1.328 177.348 176.000 0.033 0.000 0.980 152 Q CA 2.109 57.922 55.803 0.016 0.000 0.869 152 Q CB -0.432 28.314 28.738 0.013 0.000 0.912 152 Q HN 0.692 nan 8.270 nan 0.000 0.436 153 S N -0.937 114.795 115.700 0.052 0.000 2.631 153 S HA 0.073 4.544 4.470 0.002 0.000 0.217 153 S C 1.367 176.034 174.600 0.111 0.000 0.958 153 S CA 0.297 58.538 58.200 0.069 0.000 0.920 153 S CB 0.011 63.251 63.200 0.067 0.000 0.776 153 S HN 0.385 nan 8.310 nan 0.000 0.517 154 T N 2.781 117.401 114.554 0.110 0.000 2.746 154 T HA -0.121 4.230 4.350 0.002 0.000 0.267 154 T C 1.890 176.670 174.700 0.132 0.000 1.039 154 T CA 2.130 64.316 62.100 0.144 0.000 1.142 154 T CB -1.016 67.837 68.868 -0.026 0.000 0.866 154 T HN 0.582 nan 8.240 nan 0.000 0.444 155 T N 2.580 117.180 114.554 0.075 0.000 2.652 155 T HA -0.164 4.187 4.350 0.002 0.000 0.267 155 T C 2.532 177.273 174.700 0.067 0.000 1.039 155 T CA 1.836 63.975 62.100 0.066 0.000 1.153 155 T CB -0.645 68.251 68.868 0.046 0.000 0.863 155 T HN 0.637 nan 8.240 nan 0.000 0.428 156 S N 1.878 117.613 115.700 0.058 0.000 2.382 156 S HA -0.095 4.377 4.470 0.002 0.000 0.228 156 S C 1.951 176.577 174.600 0.044 0.000 1.027 156 S CA 0.891 59.117 58.200 0.043 0.000 0.991 156 S CB -0.380 62.840 63.200 0.033 0.000 0.823 156 S HN 0.458 nan 8.310 nan 0.000 0.469 157 K N 0.347 120.789 120.400 0.070 0.000 2.026 157 K HA 0.024 4.345 4.320 0.002 0.000 0.208 157 K C 2.339 178.966 176.600 0.045 0.000 1.048 157 K CA 1.510 57.826 56.287 0.049 0.000 0.929 157 K CB -0.294 32.255 32.500 0.082 0.000 0.713 157 K HN 0.337 nan 8.250 nan 0.000 0.439 158 M N 0.312 119.979 119.600 0.111 0.000 2.132 158 M HA -0.087 4.394 4.480 0.002 0.000 0.263 158 M C 2.451 178.767 176.300 0.027 0.000 1.065 158 M CA 1.361 56.710 55.300 0.083 0.000 1.122 158 M CB -1.085 31.584 32.600 0.115 0.000 1.365 158 M HN 0.150 nan 8.290 nan 0.000 0.411 159 A N 0.129 122.969 122.820 0.033 0.000 1.865 159 A HA -0.228 4.093 4.320 0.002 0.000 0.217 159 A C 2.148 179.733 177.584 0.002 0.000 1.191 159 A CA 2.123 54.171 52.037 0.018 0.000 0.623 159 A CB -0.942 18.073 19.000 0.026 0.000 0.826 159 A HN 0.596 nan 8.150 nan 0.000 0.444 160 E N -0.460 119.740 120.200 -0.000 0.000 2.085 160 E HA -0.246 4.106 4.350 0.002 0.000 0.194 160 E C 2.243 178.828 176.600 -0.026 0.000 0.994 160 E CA 1.419 57.811 56.400 -0.013 0.000 0.801 160 E CB -0.085 29.605 29.700 -0.017 0.000 0.743 160 E HN 0.615 nan 8.360 nan 0.000 0.453 161 R N -0.927 119.553 120.500 -0.034 0.000 2.093 161 R HA 0.018 4.359 4.340 0.002 0.000 0.224 161 R C 2.246 178.519 176.300 -0.046 0.000 1.101 161 R CA 1.315 57.386 56.100 -0.048 0.000 0.979 161 R CB 0.101 30.361 30.300 -0.067 0.000 0.877 161 R HN 0.297 nan 8.270 nan 0.000 0.441 162 c N -0.268 118.307 118.600 -0.043 0.000 2.820 162 c HA 0.198 4.769 4.570 0.002 0.000 0.323 162 c C 0.110 174.173 174.090 -0.045 0.000 1.279 162 c CA -0.809 55.484 56.329 -0.060 0.000 1.790 162 c CB -0.119 42.333 42.510 -0.096 0.000 2.328 162 c HN 0.295 nan 8.230 nan 0.000 0.579 163 D N 1.010 121.397 120.400 -0.022 0.000 2.493 163 D HA 0.384 5.025 4.640 0.002 0.000 0.240 163 D C 1.253 177.549 176.300 -0.007 0.000 1.142 163 D CA 1.983 55.979 54.000 -0.006 0.000 0.872 163 D CB 0.233 41.037 40.800 0.006 0.000 1.173 163 D HN 0.557 nan 8.370 nan 0.000 0.467 164 G N 1.860 110.661 108.800 0.001 0.000 2.176 164 G HA2 -0.282 3.679 3.960 0.002 0.000 0.253 164 G HA3 -0.282 3.679 3.960 0.002 0.000 0.253 164 G C 0.259 175.157 174.900 -0.004 0.000 0.979 164 G CA 0.168 45.269 45.100 0.002 0.000 0.641 164 G HN 0.497 nan 8.290 nan 0.000 0.530 165 K N -0.504 119.888 120.400 -0.013 0.000 2.166 165 K HA 0.561 4.883 4.320 0.002 0.000 0.245 165 K C 1.186 177.777 176.600 -0.014 0.000 0.967 165 K CA -0.610 55.666 56.287 -0.018 0.000 0.863 165 K CB 1.732 34.212 32.500 -0.033 0.000 1.107 165 K HN 0.096 nan 8.250 nan 0.000 0.436 166 R N 1.041 121.536 120.500 -0.009 0.000 2.073 166 R HA -0.062 4.279 4.340 0.002 0.000 0.229 166 R C 0.237 176.531 176.300 -0.011 0.000 1.120 166 R CA 1.364 57.464 56.100 0.001 0.000 0.967 166 R CB 0.467 30.770 30.300 0.004 0.000 0.862 166 R HN 0.641 nan 8.270 nan 0.000 0.436 167 Q N -0.355 119.430 119.800 -0.026 0.000 2.389 167 Q HA 0.341 4.682 4.340 0.002 0.000 0.277 167 Q C -2.186 173.779 176.000 -0.058 0.000 1.082 167 Q CA -0.844 54.935 55.803 -0.041 0.000 0.810 167 Q CB 2.514 31.239 28.738 -0.022 0.000 1.374 167 Q HN 0.265 nan 8.270 nan 0.000 0.422 168 c N 4.595 123.147 118.600 -0.080 0.000 2.535 168 c HA 0.643 5.214 4.570 0.002 0.000 0.319 168 c C -1.379 172.673 174.090 -0.063 0.000 1.171 168 c CA -0.532 55.750 56.329 -0.078 0.000 1.394 168 c CB 0.792 43.236 42.510 -0.111 0.000 1.990 168 c HN 0.737 nan 8.230 nan 0.000 0.466 169 I N 6.879 127.421 120.570 -0.048 0.000 2.355 169 I HA 0.480 4.651 4.170 0.002 0.000 0.288 169 I C -0.340 175.753 176.117 -0.042 0.000 0.999 169 I CA -0.383 60.896 61.300 -0.035 0.000 1.163 169 I CB 1.239 39.222 38.000 -0.027 0.000 1.316 169 I HN 0.341 nan 8.210 nan 0.000 0.454 170 V N 6.282 126.180 119.914 -0.027 0.000 2.482 170 V HA 0.293 4.414 4.120 0.002 0.000 0.295 170 V C 0.300 176.387 176.094 -0.012 0.000 1.026 170 V CA -1.087 61.188 62.300 -0.041 0.000 0.856 170 V CB 2.115 33.928 31.823 -0.017 0.000 1.001 170 V HN 0.656 nan 8.190 nan 0.000 0.424 171 K N 3.490 123.857 120.400 -0.055 0.000 2.436 171 K HA 0.257 4.578 4.320 0.002 0.000 0.282 171 K C -0.395 176.205 176.600 0.001 0.000 1.044 171 K CA -0.189 56.080 56.287 -0.029 0.000 1.028 171 K CB 0.786 33.250 32.500 -0.060 0.000 0.919 171 K HN 0.530 nan 8.250 nan 0.000 0.474 172 V N 5.563 125.529 119.914 0.086 0.000 2.276 172 V HA 0.098 4.219 4.120 0.002 0.000 0.249 172 V C -0.169 175.980 176.094 0.091 0.000 1.160 172 V CA 0.009 62.408 62.300 0.164 0.000 1.042 172 V CB -0.413 31.520 31.823 0.183 0.000 1.224 172 V HN 0.910 nan 8.190 nan 0.000 0.496 173 S N 1.907 117.592 115.700 -0.025 0.000 2.643 173 S HA 0.348 4.819 4.470 0.002 0.000 0.270 173 S C 0.361 174.906 174.600 -0.091 0.000 1.166 173 S CA -0.733 57.467 58.200 -0.000 0.000 0.815 173 S CB 1.212 64.424 63.200 0.020 0.000 1.139 173 S HN 0.405 nan 8.310 nan 0.000 0.472 174 N N 1.120 119.853 118.700 0.054 0.000 2.309 174 N HA -0.097 4.644 4.740 0.002 0.000 0.182 174 N C 1.796 177.296 175.510 -0.017 0.000 1.018 174 N CA 1.098 54.193 53.050 0.076 0.000 0.876 174 N CB -0.201 38.360 38.487 0.124 0.000 0.972 174 N HN 0.740 nan 8.380 nan 0.000 0.434 175 S N -0.109 115.561 115.700 -0.050 0.000 2.469 175 S HA -0.040 4.431 4.470 0.002 0.000 0.238 175 S C 1.732 176.235 174.600 -0.161 0.000 0.998 175 S CA 0.642 58.795 58.200 -0.079 0.000 0.957 175 S CB -0.138 63.023 63.200 -0.065 0.000 0.764 175 S HN 0.070 nan 8.310 nan 0.000 0.514 176 V N -0.703 119.043 119.914 -0.281 0.000 2.806 176 V HA 0.302 4.423 4.120 0.002 0.000 0.239 176 V C 1.516 177.248 176.094 -0.604 0.000 1.113 176 V CA 0.716 62.703 62.300 -0.522 0.000 1.137 176 V CB -0.558 30.768 31.823 -0.829 0.000 0.865 176 V HN 0.487 nan 8.190 nan 0.000 0.482 177 F N 0.885 120.683 119.950 -0.252 0.000 2.721 177 F HA 0.610 5.138 4.527 0.002 0.000 0.301 177 F C 1.447 177.212 175.800 -0.058 0.000 1.096 177 F CA 0.423 58.307 58.000 -0.192 0.000 1.308 177 F CB -0.233 38.547 39.000 -0.368 0.000 1.086 177 F HN 0.275 nan 8.300 nan 0.000 0.587 178 G N 0.814 109.670 108.800 0.092 0.000 2.829 178 G HA2 -0.210 3.751 3.960 0.002 0.000 0.628 178 G HA3 -0.210 3.751 3.960 0.002 0.000 0.628 178 G C -1.262 173.763 174.900 0.208 0.000 1.412 178 G CA -0.576 44.590 45.100 0.109 0.000 0.864 178 G HN 0.177 nan 8.290 nan 0.000 0.544 179 D N 0.810 121.304 120.400 0.157 0.000 2.460 179 D HA 0.515 5.156 4.640 0.002 0.000 0.232 179 D C -0.259 176.093 176.300 0.088 0.000 1.079 179 D CA -1.771 52.327 54.000 0.162 0.000 0.864 179 D CB 1.217 42.083 40.800 0.109 0.000 1.048 179 D HN 0.159 nan 8.370 nan 0.000 0.523 180 P HA 0.049 nan 4.420 nan 0.000 0.237 180 P C 0.197 177.479 177.300 -0.031 0.000 1.178 180 P CA 0.125 63.230 63.100 0.008 0.000 0.766 180 P CB -0.182 31.506 31.700 -0.020 0.000 0.876 181 c N -3.061 115.513 118.600 -0.044 0.000 3.238 181 c HA 0.394 4.965 4.570 0.002 0.000 0.308 181 c C -0.202 173.867 174.090 -0.035 0.000 0.971 181 c CA -1.417 54.882 56.329 -0.049 0.000 1.207 181 c CB -1.085 41.375 42.510 -0.083 0.000 1.696 181 c HN 0.043 nan 8.230 nan 0.000 0.609 182 V N 4.154 124.064 119.914 -0.007 0.000 2.681 182 V HA 0.421 4.542 4.120 0.002 0.000 0.306 182 V C 1.555 177.650 176.094 0.003 0.000 1.077 182 V CA 3.286 65.590 62.300 0.007 0.000 1.224 182 V CB 0.732 32.565 31.823 0.016 0.000 0.879 182 V HN 2.384 nan 8.190 nan 0.000 0.494 183 G N 4.135 112.941 108.800 0.012 0.000 2.279 183 G HA2 -0.214 3.747 3.960 0.002 0.000 0.223 183 G HA3 -0.214 3.747 3.960 0.002 0.000 0.223 183 G C 0.343 175.251 174.900 0.014 0.000 1.015 183 G CA 0.150 45.257 45.100 0.011 0.000 0.621 183 G HN 1.087 nan 8.290 nan 0.000 0.506 184 T N 1.068 115.622 114.554 -0.001 0.000 2.799 184 T HA 0.485 4.836 4.350 0.002 0.000 0.286 184 T C -0.341 174.367 174.700 0.014 0.000 0.973 184 T CA -0.264 61.833 62.100 -0.005 0.000 1.035 184 T CB 1.636 70.470 68.868 -0.057 0.000 0.932 184 T HN 0.366 nan 8.240 nan 0.000 0.469 185 Y N 3.574 123.834 120.300 -0.067 0.000 2.465 185 Y HA 0.285 4.837 4.550 0.002 0.000 0.331 185 Y C 0.528 176.378 175.900 -0.084 0.000 1.102 185 Y CA 0.058 58.129 58.100 -0.048 0.000 1.358 185 Y CB 0.326 38.774 38.460 -0.019 0.000 1.213 185 Y HN 0.532 nan 8.280 nan 0.000 0.525 186 K N 5.248 125.255 120.400 -0.655 0.000 2.303 186 K HA 0.495 4.816 4.320 0.002 0.000 0.233 186 K C -1.724 174.518 176.600 -0.597 0.000 1.046 186 K CA -0.882 54.976 56.287 -0.716 0.000 0.895 186 K CB 1.782 33.697 32.500 -0.975 0.000 1.220 186 K HN 0.660 nan 8.250 nan 0.000 0.470 187 Y N -1.858 118.154 120.300 -0.479 0.000 2.609 187 Y HA 0.525 5.077 4.550 0.002 0.000 0.336 187 Y C -1.628 174.197 175.900 -0.125 0.000 1.129 187 Y CA -1.555 56.406 58.100 -0.232 0.000 1.040 187 Y CB 0.608 38.960 38.460 -0.179 0.000 1.310 187 Y HN 0.300 nan 8.280 nan 0.000 0.460 188 L N 3.043 124.374 121.223 0.180 0.000 2.276 188 L HA 0.512 4.853 4.340 0.002 0.000 0.286 188 L C -0.944 176.018 176.870 0.153 0.000 1.061 188 L CA -0.013 54.874 54.840 0.078 0.000 0.807 188 L CB 0.848 42.932 42.059 0.042 0.000 1.177 188 L HN 0.774 nan 8.230 nan 0.000 0.429 189 D N 4.527 124.988 120.400 0.102 0.000 2.441 189 D HA 0.322 4.963 4.640 0.002 0.000 0.231 189 D C -1.405 174.942 176.300 0.078 0.000 1.073 189 D CA -0.060 54.020 54.000 0.133 0.000 0.850 189 D CB 1.411 42.310 40.800 0.166 0.000 1.062 189 D HN 0.362 nan 8.370 nan 0.000 0.524 190 V N 2.749 122.725 119.914 0.103 0.000 2.604 190 V HA 0.861 4.982 4.120 0.002 0.000 0.305 190 V C -1.076 175.121 176.094 0.171 0.000 1.043 190 V CA -0.533 61.842 62.300 0.126 0.000 0.888 190 V CB 1.548 33.453 31.823 0.136 0.000 0.995 190 V HN 0.692 nan 8.190 nan 0.000 0.429 191 A N 6.457 129.372 122.820 0.158 0.000 2.343 191 A HA 0.946 5.267 4.320 0.002 0.000 0.316 191 A C -1.277 176.430 177.584 0.205 0.000 1.104 191 A CA -0.453 51.658 52.037 0.123 0.000 0.768 191 A CB 1.125 20.154 19.000 0.048 0.000 1.213 191 A HN 1.567 nan 8.150 nan 0.000 0.456 192 Y N -0.460 119.852 120.300 0.020 0.000 2.625 192 Y HA 0.842 5.393 4.550 0.001 0.000 0.338 192 Y C -0.160 175.750 175.900 0.016 0.000 1.123 192 Y CA -0.633 57.478 58.100 0.019 0.000 1.046 192 Y CB 0.960 39.433 38.460 0.022 0.000 1.299 192 Y HN 0.723 nan 8.280 nan 0.000 0.464 193 T N -1.608 113.015 114.554 0.115 0.000 2.930 193 T HA 0.614 4.965 4.350 0.002 0.000 0.290 193 T C -1.253 173.529 174.700 0.137 0.000 1.052 193 T CA -0.809 61.309 62.100 0.030 0.000 1.017 193 T CB 1.285 70.168 68.868 0.024 0.000 1.137 193 T HN 0.878 nan 8.240 nan 0.000 0.511 194 c N 2.686 121.335 118.600 0.081 0.000 2.225 194 c HA 0.598 5.169 4.570 0.002 0.000 0.323 194 c C 0.069 174.194 174.090 0.059 0.000 1.164 194 c CA -0.711 55.677 56.329 0.098 0.000 1.565 194 c CB -1.247 41.316 42.510 0.089 0.000 2.124 194 c HN 0.837 nan 8.230 nan 0.000 0.461 195 D N 0.000 120.435 120.400 0.058 0.000 6.856 195 D HA 0.000 4.641 4.640 0.002 0.000 0.175 195 D CA 0.000 54.024 54.000 0.040 0.000 0.868 195 D CB 0.000 40.823 40.800 0.038 0.000 0.688 195 D HN 0.000 nan 8.370 nan 0.000 0.683