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 2jh7_1_A DATA FIRST_RESID 13 DATA SEQUENCE HSPASGRYIQ QXLDQRcQEI AAELcQSGLR KXcVPSSRIV ARNAVGITHQ DATA SEQUENCE NTLQWRcFDT ASLLESNQEN NGVNcVDDcG HTIPcPGGVH RQNSNHATRH DATA SEQUENCE EILSKLVEEG VQRFcSPYQA SANKYcNDKF PGTIARRSKG FGNNVEVAWR DATA SEQUENCE cYEKASLLYS VYAEcASNcG TTWYcPGGRR GTSTELDKRH YTEEEGIRQA DATA SEQUENCE IGSVDSPcSE VEVcLPKDEN PPLcLDE 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 13 H HA 0.000 nan 4.556 nan 0.000 0.296 13 H C 0.000 175.304 175.328 -0.041 0.000 0.993 13 H CA 0.000 56.054 56.048 0.010 0.000 1.023 13 H CB 0.000 29.800 29.762 0.064 0.000 1.292 14 S N 3.626 119.266 115.700 -0.100 0.000 2.610 14 S HA 0.507 4.977 4.470 0.000 0.000 0.273 14 S C -1.908 172.505 174.600 -0.312 0.000 1.274 14 S CA -0.873 57.218 58.200 -0.182 0.000 1.023 14 S CB 1.288 64.353 63.200 -0.225 0.000 0.962 14 S HN 0.797 nan 8.310 nan 0.000 0.523 15 P HA 0.401 nan 4.420 nan 0.000 0.231 15 P C -1.229 175.209 177.300 -1.436 0.000 1.811 15 P CA -0.035 62.516 63.100 -0.916 0.000 1.051 15 P CB -0.372 31.140 31.700 -0.314 0.000 1.951 16 A N 0.485 122.500 122.820 -1.342 0.000 2.572 16 A HA 0.541 4.861 4.320 0.000 0.000 0.295 16 A C -0.200 177.239 177.584 -0.242 0.000 1.072 16 A CA -0.665 50.947 52.037 -0.707 0.000 0.691 16 A CB 1.257 20.060 19.000 -0.328 0.000 1.291 16 A HN 0.188 nan 8.150 nan 0.000 0.404 17 S N 0.047 115.819 115.700 0.120 0.000 2.552 17 S HA 0.326 4.796 4.470 0.000 0.000 0.289 17 S C 1.412 175.994 174.600 -0.031 0.000 1.304 17 S CA 0.521 58.844 58.200 0.205 0.000 1.063 17 S CB 0.488 63.765 63.200 0.128 0.000 0.848 17 S HN 1.636 nan 8.310 nan 0.000 0.499 18 G N 2.798 111.389 108.800 -0.347 0.000 2.813 18 G HA2 0.047 4.007 3.960 0.000 0.000 0.209 18 G HA3 0.047 4.007 3.960 0.000 0.000 0.209 18 G C 0.467 174.898 174.900 -0.782 0.000 1.150 18 G CA -0.286 44.302 45.100 -0.853 0.000 0.785 18 G HN 0.938 nan 8.290 nan 0.000 0.535 19 R N -1.587 118.637 120.500 -0.460 0.000 3.525 19 R HA -0.232 4.109 4.340 0.000 0.000 0.276 19 R C 0.609 176.785 176.300 -0.206 0.000 1.116 19 R CA 0.580 56.568 56.100 -0.188 0.000 0.745 19 R CB -2.318 27.977 30.300 -0.007 0.000 1.185 19 R HN 0.465 nan 8.270 nan 0.000 0.454 20 Y N 0.102 120.239 120.300 -0.270 0.000 2.224 20 Y HA -0.122 4.428 4.550 0.000 0.000 0.289 20 Y C 2.503 178.270 175.900 -0.221 0.000 1.146 20 Y CA 1.485 59.332 58.100 -0.422 0.000 1.182 20 Y CB -0.194 37.534 38.460 -1.219 0.000 0.983 20 Y HN 0.203 nan 8.280 nan 0.000 0.524 21 I N -0.499 120.077 120.570 0.010 0.000 2.142 21 I HA -0.338 3.833 4.170 0.000 0.000 0.240 21 I C 2.496 178.632 176.117 0.033 0.000 1.078 21 I CA 1.777 63.137 61.300 0.099 0.000 1.343 21 I CB -0.537 37.545 38.000 0.137 0.000 1.046 21 I HN 0.152 nan 8.210 nan 0.000 0.405 22 Q N 1.221 121.057 119.800 0.059 0.000 2.112 22 Q HA -0.172 4.168 4.340 0.000 0.000 0.206 22 Q C 1.217 177.241 176.000 0.039 0.000 0.987 22 Q CA 1.515 57.350 55.803 0.054 0.000 0.858 22 Q CB -0.180 28.643 28.738 0.142 0.000 0.905 22 Q HN 0.480 nan 8.270 nan 0.000 0.420 26 D N 1.166 121.566 120.400 -0.001 0.000 2.117 26 D HA -0.136 4.504 4.640 0.000 0.000 0.198 26 D C 1.941 178.260 176.300 0.031 0.000 0.982 26 D CA 1.426 55.448 54.000 0.037 0.000 0.828 26 D CB 0.055 40.887 40.800 0.053 0.000 0.967 26 D HN 0.388 nan 8.370 nan 0.000 0.464 27 Q N 0.106 119.921 119.800 0.025 0.000 2.061 27 Q HA -0.183 4.158 4.340 0.000 0.000 0.204 27 Q C 2.231 178.239 176.000 0.014 0.000 0.984 27 Q CA 1.264 57.081 55.803 0.023 0.000 0.846 27 Q CB -0.058 28.695 28.738 0.026 0.000 0.902 27 Q HN 0.007 nan 8.270 nan 0.000 0.421 28 R N 0.740 121.239 120.500 -0.001 0.000 2.083 28 R HA -0.121 4.219 4.340 0.000 0.000 0.237 28 R C 2.108 178.409 176.300 0.002 0.000 1.137 28 R CA 1.805 57.899 56.100 -0.009 0.000 0.951 28 R CB -1.081 29.199 30.300 -0.034 0.000 0.851 28 R HN 0.321 nan 8.270 nan 0.000 0.434 29 c N 0.450 119.056 118.600 0.010 0.000 2.413 29 c HA -0.104 4.466 4.570 0.000 0.000 0.277 29 c C 2.535 176.647 174.090 0.036 0.000 1.265 29 c CA 1.113 57.461 56.329 0.033 0.000 1.752 29 c CB -0.906 41.641 42.510 0.063 0.000 1.998 29 c HN 0.588 nan 8.230 nan 0.000 0.489 30 Q N 0.208 120.028 119.800 0.035 0.000 2.124 30 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 30 Q C 2.189 178.203 176.000 0.024 0.000 0.977 30 Q CA 1.648 57.471 55.803 0.033 0.000 0.850 30 Q CB -0.208 28.549 28.738 0.033 0.000 0.901 30 Q HN 0.724 nan 8.270 nan 0.000 0.429 31 E N 0.732 120.943 120.200 0.018 0.000 2.051 31 E HA -0.207 4.143 4.350 0.000 0.000 0.192 31 E C 1.865 178.472 176.600 0.012 0.000 0.991 31 E CA 1.037 57.445 56.400 0.013 0.000 0.799 31 E CB -0.048 29.658 29.700 0.009 0.000 0.748 31 E HN 0.343 nan 8.360 nan 0.000 0.449 32 I N 0.958 121.535 120.570 0.013 0.000 2.208 32 I HA -0.282 3.888 4.170 0.000 0.000 0.245 32 I C 2.593 178.718 176.117 0.013 0.000 1.097 32 I CA 1.083 62.391 61.300 0.012 0.000 1.363 32 I CB -0.365 37.643 38.000 0.014 0.000 1.051 32 I HN 0.190 nan 8.210 nan 0.000 0.413 33 A N 0.733 123.564 122.820 0.018 0.000 1.902 33 A HA -0.154 4.166 4.320 0.000 0.000 0.217 33 A C 2.552 180.144 177.584 0.013 0.000 1.181 33 A CA 1.846 53.894 52.037 0.017 0.000 0.623 33 A CB -0.835 18.181 19.000 0.026 0.000 0.818 33 A HN 0.433 nan 8.150 nan 0.000 0.443 34 A N -0.488 122.340 122.820 0.014 0.000 1.933 34 A HA -0.148 4.173 4.320 0.000 0.000 0.218 34 A C 1.975 179.564 177.584 0.008 0.000 1.175 34 A CA 1.634 53.678 52.037 0.012 0.000 0.628 34 A CB -0.406 18.601 19.000 0.013 0.000 0.814 34 A HN 0.496 nan 8.150 nan 0.000 0.444 35 E N 0.046 120.251 120.200 0.007 0.000 2.051 35 E HA -0.145 4.205 4.350 0.000 0.000 0.192 35 E C 2.099 178.702 176.600 0.004 0.000 0.991 35 E CA 1.043 57.446 56.400 0.005 0.000 0.799 35 E CB -0.432 29.271 29.700 0.005 0.000 0.748 35 E HN 0.673 nan 8.360 nan 0.000 0.449 36 L N 0.510 121.735 121.223 0.003 0.000 2.012 36 L HA -0.233 4.107 4.340 0.000 0.000 0.210 36 L C 2.943 179.812 176.870 -0.001 0.000 1.073 36 L CA 1.244 56.084 54.840 -0.000 0.000 0.748 36 L CB -0.612 41.446 42.059 -0.003 0.000 0.891 36 L HN 0.275 nan 8.230 nan 0.000 0.431 37 c N -0.150 118.451 118.600 0.001 0.000 2.413 37 c HA -0.196 4.374 4.570 0.000 0.000 0.276 37 c C 2.975 177.066 174.090 0.001 0.000 1.236 37 c CA 0.965 57.294 56.329 0.001 0.000 1.735 37 c CB -0.669 41.844 42.510 0.005 0.000 2.031 37 c HN 0.523 nan 8.230 nan 0.000 0.474 38 Q N 0.583 120.384 119.800 0.002 0.000 2.226 38 Q HA -0.072 4.268 4.340 0.000 0.000 0.204 38 Q C 2.395 178.396 176.000 0.001 0.000 0.975 38 Q CA 1.669 57.473 55.803 0.002 0.000 0.866 38 Q CB -0.618 28.122 28.738 0.003 0.000 0.915 38 Q HN 0.715 nan 8.270 nan 0.000 0.440 39 S N -1.059 114.642 115.700 0.000 0.000 2.607 39 S HA 0.138 4.608 4.470 0.000 0.000 0.224 39 S C 1.228 175.826 174.600 -0.002 0.000 0.969 39 S CA 0.717 58.917 58.200 -0.001 0.000 0.927 39 S CB 0.227 63.427 63.200 -0.001 0.000 0.772 39 S HN 0.615 nan 8.310 nan 0.000 0.533 40 G N 0.691 109.490 108.800 -0.002 0.000 2.201 40 G HA2 -0.204 3.756 3.960 0.000 0.000 0.212 40 G HA3 -0.204 3.756 3.960 0.000 0.000 0.212 40 G C 0.005 174.901 174.900 -0.006 0.000 0.994 40 G CA -0.196 44.902 45.100 -0.003 0.000 0.644 40 G HN 0.420 nan 8.290 nan 0.000 0.508 41 L N 2.561 123.780 121.223 -0.007 0.000 2.462 41 L HA 0.518 4.858 4.340 0.000 0.000 0.283 41 L C 1.858 178.723 176.870 -0.010 0.000 1.166 41 L CA 0.143 54.976 54.840 -0.011 0.000 0.964 41 L CB -0.134 41.916 42.059 -0.015 0.000 1.294 41 L HN 0.277 nan 8.230 nan 0.000 0.449 42 R N 2.411 122.906 120.500 -0.009 0.000 2.103 42 R HA -0.150 4.190 4.340 0.000 0.000 0.242 42 R C 0.924 177.220 176.300 -0.006 0.000 1.142 42 R CA 1.496 57.592 56.100 -0.006 0.000 0.960 42 R CB -0.381 29.915 30.300 -0.007 0.000 0.858 42 R HN 0.647 nan 8.270 nan 0.000 0.439 46 V N -0.705 119.219 119.914 0.017 0.000 3.040 46 V HA 0.929 5.049 4.120 0.000 0.000 0.312 46 V C -2.526 173.581 176.094 0.022 0.000 1.115 46 V CA -1.825 60.488 62.300 0.021 0.000 0.998 46 V CB 1.103 32.943 31.823 0.029 0.000 1.042 46 V HN 0.315 nan 8.190 nan 0.000 0.433 47 P HA 0.250 nan 4.420 nan 0.000 0.270 47 P C 0.987 178.304 177.300 0.029 0.000 1.223 47 P CA 0.244 63.358 63.100 0.023 0.000 0.785 47 P CB 0.797 32.510 31.700 0.022 0.000 0.923 48 S N -0.435 115.282 115.700 0.028 0.000 2.447 48 S HA -0.141 4.330 4.470 0.000 0.000 0.233 48 S C 1.654 176.277 174.600 0.038 0.000 1.006 48 S CA 0.938 59.158 58.200 0.034 0.000 0.957 48 S CB -1.248 61.970 63.200 0.030 0.000 0.773 48 S HN 0.559 nan 8.310 nan 0.000 0.507 49 S N 1.577 117.298 115.700 0.034 0.000 2.500 49 S HA 0.021 4.491 4.470 0.000 0.000 0.239 49 S C 1.647 176.272 174.600 0.043 0.000 0.989 49 S CA 0.422 58.643 58.200 0.036 0.000 0.951 49 S CB -0.449 62.768 63.200 0.029 0.000 0.759 49 S HN 0.578 nan 8.310 nan 0.000 0.523 50 R N 0.007 120.535 120.500 0.046 0.000 2.334 50 R HA 0.374 4.714 4.340 0.000 0.000 0.216 50 R C -0.544 175.802 176.300 0.076 0.000 0.905 50 R CA 0.041 56.175 56.100 0.056 0.000 1.064 50 R CB 0.269 30.598 30.300 0.049 0.000 1.046 50 R HN 0.360 nan 8.270 nan 0.000 0.508 51 I N 1.590 122.206 120.570 0.076 0.000 2.466 51 I HA 0.278 4.449 4.170 0.000 0.000 0.289 51 I C -0.155 176.024 176.117 0.104 0.000 1.026 51 I CA -0.999 60.359 61.300 0.098 0.000 1.078 51 I CB 1.737 39.783 38.000 0.077 0.000 1.249 51 I HN -0.250 nan 8.210 nan 0.000 0.429 52 V N 2.402 122.403 119.914 0.145 0.000 3.078 52 V HA 0.962 5.082 4.120 0.000 0.000 0.311 52 V C -0.203 176.020 176.094 0.216 0.000 1.138 52 V CA -0.979 61.409 62.300 0.147 0.000 1.007 52 V CB 1.745 33.642 31.823 0.123 0.000 1.045 52 V HN 0.786 nan 8.190 nan 0.000 0.432 53 A N 3.018 125.960 122.820 0.203 0.000 2.301 53 A HA 0.930 5.251 4.320 0.000 0.000 0.298 53 A C -0.043 177.816 177.584 0.458 0.000 1.185 53 A CA -0.652 51.574 52.037 0.315 0.000 0.830 53 A CB 0.503 19.598 19.000 0.158 0.000 1.112 53 A HN 0.800 nan 8.150 nan 0.000 0.508 54 R N 1.866 122.713 120.500 0.579 0.000 2.725 54 R HA 0.345 4.685 4.340 0.000 0.000 0.277 54 R C -1.204 175.180 176.300 0.140 0.000 0.987 54 R CA -0.739 55.544 56.100 0.306 0.000 0.901 54 R CB 1.682 31.963 30.300 -0.032 0.000 1.207 54 R HN 0.853 nan 8.270 nan 0.000 0.463 55 N N 1.199 119.618 118.700 -0.469 0.000 2.457 55 N HA 0.533 5.273 4.740 0.000 0.000 0.250 55 N C -1.437 173.868 175.510 -0.342 0.000 0.982 55 N CA 0.176 52.760 53.050 -0.776 0.000 0.941 55 N CB 1.273 38.807 38.487 -1.589 0.000 1.120 55 N HN 0.678 nan 8.380 nan 0.000 0.505 56 A N 2.155 124.872 122.820 -0.171 0.000 2.566 56 A HA 0.390 4.710 4.320 0.000 0.000 0.290 56 A C -0.370 177.189 177.584 -0.042 0.000 1.071 56 A CA -0.640 51.341 52.037 -0.092 0.000 0.658 56 A CB 0.225 19.182 19.000 -0.072 0.000 1.285 56 A HN 0.415 nan 8.150 nan 0.000 0.427 57 V N -0.490 119.404 119.914 -0.033 0.000 3.287 57 V HA 0.661 4.781 4.120 0.000 0.000 0.306 57 V C 0.856 176.964 176.094 0.024 0.000 1.103 57 V CA 0.817 63.112 62.300 -0.009 0.000 1.159 57 V CB 0.433 32.253 31.823 -0.005 0.000 1.036 57 V HN 1.854 nan 8.190 nan 0.000 0.487 58 G N 1.558 110.371 108.800 0.021 0.000 3.099 58 G HA2 0.587 4.547 3.960 0.000 0.000 0.151 58 G HA3 0.587 4.547 3.960 0.000 0.000 0.151 58 G C 0.116 175.142 174.900 0.211 0.000 1.265 58 G CA -0.534 44.592 45.100 0.044 0.000 0.981 58 G HN 1.268 nan 8.290 nan 0.000 0.601 59 I N -1.378 119.382 120.570 0.316 0.000 3.378 59 I HA 0.353 4.523 4.170 0.000 0.000 0.284 59 I C 0.324 176.479 176.117 0.064 0.000 1.157 59 I CA -0.486 60.918 61.300 0.174 0.000 1.193 59 I CB -0.119 37.954 38.000 0.121 0.000 1.461 59 I HN 0.250 nan 8.210 nan 0.000 0.674 60 T N 2.525 117.062 114.554 -0.029 0.000 2.891 60 T HA -0.051 4.300 4.350 0.000 0.000 0.296 60 T C 0.456 175.010 174.700 -0.243 0.000 1.025 60 T CA 1.037 63.013 62.100 -0.206 0.000 1.149 60 T CB -0.412 68.253 68.868 -0.339 0.000 1.007 60 T HN 0.906 nan 8.240 nan 0.000 0.528 61 H N 0.013 119.104 119.070 0.035 0.000 4.291 61 H HA -0.147 4.409 4.556 0.001 0.000 0.127 61 H C 0.439 175.782 175.328 0.025 0.000 0.703 61 H CA 1.243 57.306 56.048 0.025 0.000 1.250 61 H CB -1.124 28.652 29.762 0.022 0.000 0.705 61 H HN 0.707 nan 8.280 nan 0.000 0.553 62 Q N 1.714 121.589 119.800 0.125 0.000 2.844 62 Q HA 0.156 4.496 4.340 0.000 0.000 0.235 62 Q C 0.518 176.547 176.000 0.047 0.000 1.336 62 Q CA -0.192 55.661 55.803 0.084 0.000 1.026 62 Q CB 0.175 28.976 28.738 0.105 0.000 1.513 62 Q HN 0.295 nan 8.270 nan 0.000 0.577 63 N N 0.594 119.317 118.700 0.039 0.000 2.236 63 N HA -0.006 4.734 4.740 0.000 0.000 0.196 63 N C 0.442 175.949 175.510 -0.006 0.000 1.114 63 N CA 0.255 53.317 53.050 0.020 0.000 0.859 63 N CB 0.845 39.352 38.487 0.034 0.000 0.982 63 N HN 0.468 nan 8.380 nan 0.000 0.493 64 T N -1.805 112.735 114.554 -0.023 0.000 2.936 64 T HA 0.543 4.893 4.350 0.000 0.000 0.282 64 T C 0.226 174.878 174.700 -0.080 0.000 1.003 64 T CA -0.720 61.349 62.100 -0.051 0.000 1.005 64 T CB 1.204 70.032 68.868 -0.066 0.000 1.097 64 T HN -0.099 nan 8.240 nan 0.000 0.532 65 L N 2.367 123.529 121.223 -0.102 0.000 2.278 65 L HA 0.408 4.748 4.340 0.000 0.000 0.287 65 L C 0.392 177.142 176.870 -0.200 0.000 1.072 65 L CA -0.463 54.294 54.840 -0.137 0.000 0.819 65 L CB 0.589 42.568 42.059 -0.132 0.000 1.176 65 L HN 0.607 nan 8.230 nan 0.000 0.435 66 Q N 2.329 122.018 119.800 -0.185 0.000 2.421 66 Q HA 0.291 4.631 4.340 0.000 0.000 0.280 66 Q C -1.382 174.632 176.000 0.025 0.000 1.085 66 Q CA -0.661 55.049 55.803 -0.154 0.000 0.807 66 Q CB 2.355 31.006 28.738 -0.146 0.000 1.405 66 Q HN 0.456 nan 8.270 nan 0.000 0.419 67 W N 2.361 123.902 121.300 0.402 0.000 2.368 67 W HA 0.268 4.928 4.660 0.001 0.000 0.316 67 W C 0.529 177.125 176.519 0.127 0.000 1.375 67 W CA 0.026 57.503 57.345 0.220 0.000 1.261 67 W CB 0.650 30.193 29.460 0.139 0.000 1.298 67 W HN 0.195 nan 8.180 nan 0.000 0.539 68 R N 2.883 123.589 120.500 0.343 0.000 2.771 68 R HA 0.554 4.894 4.340 0.000 0.000 0.274 68 R C -1.511 174.836 176.300 0.079 0.000 0.987 68 R CA -1.089 55.040 56.100 0.049 0.000 0.908 68 R CB 1.356 31.403 30.300 -0.422 0.000 1.213 68 R HN 0.247 nan 8.270 nan 0.000 0.468 69 c N 2.240 120.825 118.600 -0.025 0.000 2.246 69 c HA 0.481 5.051 4.570 0.000 0.000 0.329 69 c C -0.535 173.542 174.090 -0.022 0.000 1.221 69 c CA -0.580 55.782 56.329 0.056 0.000 1.697 69 c CB -1.449 41.090 42.510 0.049 0.000 2.312 69 c HN 0.522 nan 8.230 nan 0.000 0.509 70 F N 1.733 121.757 119.950 0.122 0.000 2.450 70 F HA 0.329 4.856 4.527 0.000 0.000 0.332 70 F C 0.562 176.416 175.800 0.091 0.000 1.093 70 F CA -0.444 57.630 58.000 0.123 0.000 1.003 70 F CB 0.851 39.904 39.000 0.087 0.000 1.151 70 F HN 0.460 nan 8.300 nan 0.000 0.474 71 D N 1.362 121.926 120.400 0.274 0.000 2.339 71 D HA 0.043 4.683 4.640 0.000 0.000 0.256 71 D C 1.254 177.666 176.300 0.186 0.000 1.214 71 D CA 0.007 54.113 54.000 0.178 0.000 0.877 71 D CB 1.144 42.015 40.800 0.118 0.000 1.111 71 D HN 0.661 nan 8.370 nan 0.000 0.478 72 T N 1.458 116.093 114.554 0.136 0.000 2.929 72 T HA -0.141 4.209 4.350 0.000 0.000 0.271 72 T C 1.832 176.575 174.700 0.071 0.000 1.085 72 T CA 0.887 63.041 62.100 0.090 0.000 1.125 72 T CB -0.243 68.662 68.868 0.062 0.000 0.874 72 T HN 0.350 nan 8.240 nan 0.000 0.494 73 A N 1.910 124.771 122.820 0.070 0.000 2.125 73 A HA 0.019 4.339 4.320 0.000 0.000 0.219 73 A C 2.567 180.186 177.584 0.059 0.000 1.156 73 A CA 1.684 53.753 52.037 0.053 0.000 0.671 73 A CB -0.789 18.236 19.000 0.042 0.000 0.794 73 A HN 0.761 nan 8.150 nan 0.000 0.459 74 S N -1.265 114.488 115.700 0.088 0.000 2.535 74 S HA 0.357 4.828 4.470 0.000 0.000 0.214 74 S C 0.408 175.082 174.600 0.124 0.000 0.980 74 S CA -0.442 57.818 58.200 0.099 0.000 0.907 74 S CB -0.407 62.873 63.200 0.133 0.000 0.790 74 S HN 0.333 nan 8.310 nan 0.000 0.510 75 L N 2.421 123.697 121.223 0.088 0.000 2.397 75 L HA 0.387 4.728 4.340 0.000 0.000 0.271 75 L C 0.028 176.919 176.870 0.035 0.000 1.148 75 L CA -0.700 54.156 54.840 0.027 0.000 0.825 75 L CB 0.857 42.881 42.059 -0.058 0.000 1.117 75 L HN 0.214 nan 8.230 nan 0.000 0.456 76 L N 1.693 122.933 121.223 0.028 0.000 2.452 76 L HA 0.058 4.398 4.340 0.000 0.000 0.267 76 L C 1.495 178.357 176.870 -0.013 0.000 1.188 76 L CA -0.116 54.735 54.840 0.017 0.000 0.821 76 L CB 0.607 42.666 42.059 -0.001 0.000 1.102 76 L HN 0.546 nan 8.230 nan 0.000 0.470 77 E N -0.069 120.128 120.200 -0.006 0.000 2.204 77 E HA -0.078 4.272 4.350 0.000 0.000 0.194 77 E C 0.675 177.261 176.600 -0.022 0.000 0.989 77 E CA 0.869 57.262 56.400 -0.012 0.000 0.824 77 E CB 0.467 30.165 29.700 -0.004 0.000 0.756 77 E HN 0.640 nan 8.360 nan 0.000 0.477 78 S N -0.189 115.495 115.700 -0.026 0.000 2.618 78 S HA 0.428 4.898 4.470 0.000 0.000 0.277 78 S C -1.592 172.983 174.600 -0.042 0.000 1.138 78 S CA -0.863 57.317 58.200 -0.032 0.000 0.844 78 S CB 1.245 64.430 63.200 -0.024 0.000 1.127 78 S HN 0.476 nan 8.310 nan 0.000 0.474 79 N N 1.210 119.883 118.700 -0.044 0.000 2.384 79 N HA 0.400 5.140 4.740 0.000 0.000 0.301 79 N C 0.013 175.498 175.510 -0.042 0.000 1.133 79 N CA -0.462 52.557 53.050 -0.051 0.000 0.853 79 N CB 1.520 39.972 38.487 -0.058 0.000 1.241 79 N HN 0.459 nan 8.380 nan 0.000 0.502 80 Q N 0.663 120.435 119.800 -0.046 0.000 2.986 80 Q HA 0.185 4.525 4.340 0.000 0.000 0.310 80 Q C 1.979 177.959 176.000 -0.033 0.000 1.148 80 Q CA 1.183 56.963 55.803 -0.038 0.000 0.373 80 Q CB -1.174 27.538 28.738 -0.043 0.000 5.539 80 Q HN 0.875 nan 8.270 nan 0.000 0.325 81 E N 0.430 120.611 120.200 -0.032 0.000 2.007 81 E HA -0.103 4.247 4.350 0.000 0.000 0.204 81 E C 1.743 178.328 176.600 -0.025 0.000 0.933 81 E CA 1.373 57.759 56.400 -0.024 0.000 0.924 81 E CB -1.695 nan 29.700 nan 0.000 0.868 81 E HN 0.668 nan 8.360 nan 0.000 0.535 82 N N 1.400 120.085 118.700 -0.025 0.000 2.398 82 N HA -0.048 4.692 4.740 0.000 0.000 0.188 82 N C 1.217 176.705 175.510 -0.035 0.000 1.122 82 N CA 0.978 54.012 53.050 -0.026 0.000 0.866 82 N CB -0.359 nan 38.487 nan 0.000 0.970 82 N HN 0.519 nan 8.380 nan 0.000 0.462 83 N N 0.039 118.714 118.700 -0.042 0.000 2.276 83 N HA 0.132 4.872 4.740 0.000 0.000 0.212 83 N C 0.641 176.105 175.510 -0.075 0.000 1.127 83 N CA 0.065 53.084 53.050 -0.051 0.000 0.834 83 N CB -0.426 38.032 38.487 -0.049 0.000 1.014 83 N HN 0.266 nan 8.380 nan 0.000 0.491 84 G N 0.474 109.228 108.800 -0.076 0.000 2.539 84 G HA2 0.410 4.370 3.960 0.000 0.000 0.258 84 G HA3 0.410 4.370 3.960 0.000 0.000 0.258 84 G C 0.097 174.914 174.900 -0.137 0.000 1.202 84 G CA -0.303 44.740 45.100 -0.096 0.000 0.851 84 G HN 0.230 nan 8.290 nan 0.000 0.556 85 V N -0.512 119.297 119.914 -0.174 0.000 2.617 85 V HA 0.596 4.716 4.120 0.000 0.000 0.298 85 V C -0.301 175.681 176.094 -0.186 0.000 1.048 85 V CA -1.444 60.719 62.300 -0.228 0.000 0.964 85 V CB 1.707 33.328 31.823 -0.337 0.000 1.004 85 V HN 0.625 nan 8.190 nan 0.000 0.466 86 N N 1.721 120.292 118.700 -0.215 0.000 2.319 86 N HA 0.616 5.356 4.740 0.000 0.000 0.305 86 N C -0.953 174.412 175.510 -0.243 0.000 1.103 86 N CA -0.243 52.680 53.050 -0.212 0.000 0.815 86 N CB 1.954 40.311 38.487 -0.218 0.000 1.288 86 N HN 0.842 nan 8.380 nan 0.000 0.493 87 c N 0.133 118.545 118.600 -0.312 0.000 2.656 87 c HA 0.658 5.229 4.570 0.000 0.000 0.404 87 c C 0.148 174.128 174.090 -0.183 0.000 1.423 87 c CA -0.584 55.501 56.329 -0.407 0.000 1.784 87 c CB 2.138 43.916 42.510 -1.219 0.000 2.093 87 c HN 0.446 nan 8.230 nan 0.000 0.492 88 V N 1.577 121.495 119.914 0.006 0.000 2.789 88 V HA 0.522 4.642 4.120 0.000 0.000 0.311 88 V C -1.160 175.188 176.094 0.422 0.000 1.073 88 V CA -0.300 62.182 62.300 0.304 0.000 0.921 88 V CB 1.992 34.090 31.823 0.457 0.000 1.009 88 V HN 1.069 nan 8.190 nan 0.000 0.426 89 D N 3.086 123.724 120.400 0.397 0.000 2.451 89 D HA 0.245 4.885 4.640 0.000 0.000 0.259 89 D C 0.202 176.640 176.300 0.230 0.000 1.201 89 D CA -0.388 53.796 54.000 0.307 0.000 1.028 89 D CB 0.788 41.729 40.800 0.234 0.000 1.095 89 D HN 0.399 nan 8.370 nan 0.000 0.539 90 D N -0.859 119.653 120.400 0.187 0.000 2.336 90 D HA 0.050 4.690 4.640 0.000 0.000 0.229 90 D C 0.353 176.795 176.300 0.236 0.000 1.061 90 D CA 0.122 54.246 54.000 0.207 0.000 0.875 90 D CB -0.334 40.575 40.800 0.181 0.000 0.904 90 D HN 0.303 nan 8.370 nan 0.000 0.525 91 c N -0.597 118.133 118.600 0.218 0.000 2.884 91 c HA 0.433 5.003 4.570 0.000 0.000 0.287 91 c C 1.746 175.829 174.090 -0.011 0.000 1.310 91 c CA 0.195 56.628 56.329 0.173 0.000 1.725 91 c CB -0.584 42.098 42.510 0.287 0.000 2.060 91 c HN 0.509 nan 8.230 nan 0.000 0.618 92 G N 0.851 109.671 108.800 0.034 0.000 2.141 92 G HA2 -0.171 3.789 3.960 0.000 0.000 0.242 92 G HA3 -0.171 3.789 3.960 0.000 0.000 0.242 92 G C -0.145 174.692 174.900 -0.106 0.000 0.982 92 G CA -0.150 44.932 45.100 -0.030 0.000 0.662 92 G HN 0.662 nan 8.290 nan 0.000 0.527 93 H N 1.371 120.560 119.070 0.198 0.000 2.527 93 H HA 0.449 5.006 4.556 0.000 0.000 0.321 93 H C 0.822 176.262 175.328 0.187 0.000 1.087 93 H CA 0.635 56.791 56.048 0.180 0.000 1.337 93 H CB 1.082 30.939 29.762 0.158 0.000 1.440 93 H HN 0.390 nan 8.280 nan 0.000 0.490 94 T N 1.636 116.336 114.554 0.245 0.000 2.869 94 T HA 0.602 4.952 4.350 0.000 0.000 0.295 94 T C 0.454 175.216 174.700 0.104 0.000 0.987 94 T CA -0.647 61.527 62.100 0.124 0.000 1.109 94 T CB 0.411 69.256 68.868 -0.038 0.000 0.932 94 T HN 0.407 nan 8.240 nan 0.000 0.518 95 I N 3.315 123.927 120.570 0.071 0.000 2.692 95 I HA 0.352 4.522 4.170 0.000 0.000 0.293 95 I C -2.666 173.469 176.117 0.029 0.000 1.200 95 I CA -3.017 58.343 61.300 0.100 0.000 1.036 95 I CB 2.979 41.118 38.000 0.231 0.000 1.258 95 I HN 0.380 nan 8.210 nan 0.000 0.421 96 P HA -0.040 nan 4.420 nan 0.000 0.260 96 P C -0.792 176.513 177.300 0.008 0.000 1.172 96 P CA 0.180 63.272 63.100 -0.014 0.000 0.760 96 P CB 0.318 32.017 31.700 -0.002 0.000 0.773 97 c N 5.591 124.159 118.600 -0.054 0.000 2.505 97 c HA 0.581 5.151 4.570 0.000 0.000 0.358 97 c C -2.131 171.939 174.090 -0.034 0.000 1.226 97 c CA -1.838 54.469 56.329 -0.037 0.000 1.900 97 c CB 1.071 43.492 42.510 -0.149 0.000 2.306 97 c HN 0.498 nan 8.230 nan 0.000 0.512 98 P HA 0.467 nan 4.420 nan 0.000 0.271 98 P C -0.241 177.025 177.300 -0.058 0.000 1.216 98 P CA 1.201 64.287 63.100 -0.023 0.000 0.771 98 P CB 0.205 31.905 31.700 -0.000 0.000 0.864 99 G N 0.795 109.556 108.800 -0.065 0.000 2.357 99 G HA2 0.446 4.406 3.960 0.000 0.000 0.643 99 G HA3 0.446 4.406 3.960 0.000 0.000 0.643 99 G C -1.047 173.788 174.900 -0.109 0.000 1.358 99 G CA -0.369 44.678 45.100 -0.089 0.000 0.986 99 G HN 0.721 nan 8.290 nan 0.000 0.620 100 G N -1.566 107.168 108.800 -0.110 0.000 2.659 100 G HA2 0.749 4.709 3.960 0.000 0.000 0.296 100 G HA3 0.749 4.709 3.960 0.000 0.000 0.296 100 G C -0.743 174.089 174.900 -0.113 0.000 1.369 100 G CA -0.113 44.920 45.100 -0.112 0.000 0.937 100 G HN 1.448 nan 8.290 nan 0.000 0.485 101 V N 2.341 122.191 119.914 -0.106 0.000 2.455 101 V HA 0.147 4.268 4.120 0.000 0.000 0.273 101 V C 0.323 176.460 176.094 0.072 0.000 1.045 101 V CA -0.656 61.636 62.300 -0.013 0.000 0.976 101 V CB 0.916 32.752 31.823 0.022 0.000 0.993 101 V HN 0.735 nan 8.190 nan 0.000 0.475 102 H N 6.906 126.009 119.070 0.055 0.000 3.015 102 H HA 0.194 4.750 4.556 0.000 0.000 0.268 102 H C 1.177 176.552 175.328 0.078 0.000 1.113 102 H CA -0.323 55.758 56.048 0.055 0.000 1.479 102 H CB 0.612 30.407 29.762 0.055 0.000 1.493 102 H HN 0.501 nan 8.280 nan 0.000 0.486 103 R N 3.329 123.945 120.500 0.193 0.000 2.241 103 R HA -0.103 4.237 4.340 0.000 0.000 0.224 103 R C 1.115 177.531 176.300 0.193 0.000 1.101 103 R CA 0.796 56.990 56.100 0.157 0.000 0.995 103 R CB 0.141 30.464 30.300 0.039 0.000 0.870 103 R HN 0.611 nan 8.270 nan 0.000 0.463 104 Q N -0.523 119.485 119.800 0.347 0.000 2.390 104 Q HA 0.150 4.491 4.340 0.000 0.000 0.216 104 Q C 0.946 176.975 176.000 0.048 0.000 0.916 104 Q CA 0.823 56.730 55.803 0.173 0.000 0.911 104 Q CB 0.268 29.113 28.738 0.177 0.000 1.035 104 Q HN 0.420 nan 8.270 nan 0.000 0.541 105 N N -0.438 118.207 118.700 -0.091 0.000 2.205 105 N HA 0.118 4.858 4.740 0.000 0.000 0.201 105 N C -0.319 175.143 175.510 -0.080 0.000 1.128 105 N CA -0.187 52.691 53.050 -0.287 0.000 0.867 105 N CB 0.709 38.737 38.487 -0.764 0.000 0.996 105 N HN -0.049 nan 8.380 nan 0.000 0.503 106 S N 1.418 117.182 115.700 0.108 0.000 2.552 106 S HA -0.034 4.436 4.470 0.000 0.000 0.289 106 S C -0.038 174.629 174.600 0.112 0.000 1.304 106 S CA -0.181 58.170 58.200 0.252 0.000 1.063 106 S CB 0.213 63.725 63.200 0.520 0.000 0.848 106 S HN 0.240 nan 8.310 nan 0.000 0.499 107 N N 3.717 122.498 118.700 0.136 0.000 2.558 107 N HA 0.315 5.055 4.740 0.000 0.000 0.242 107 N C -0.737 174.797 175.510 0.041 0.000 0.979 107 N CA -0.485 52.573 53.050 0.013 0.000 0.931 107 N CB 0.257 38.762 38.487 0.031 0.000 1.122 107 N HN 0.866 nan 8.380 nan 0.000 0.508 108 H N 0.392 119.393 119.070 -0.116 0.000 2.990 108 H HA 0.773 5.329 4.556 0.000 0.000 0.336 108 H C -1.895 173.303 175.328 -0.217 0.000 1.306 108 H CA -1.252 54.617 56.048 -0.299 0.000 1.118 108 H CB 1.137 30.386 29.762 -0.856 0.000 1.856 108 H HN 0.344 nan 8.280 nan 0.000 0.538 109 A N 1.609 124.409 122.820 -0.034 0.000 2.357 109 A HA 0.413 4.734 4.320 0.000 0.000 0.295 109 A C -0.502 177.106 177.584 0.041 0.000 1.121 109 A CA -0.698 51.339 52.037 -0.001 0.000 0.742 109 A CB 0.947 19.939 19.000 -0.012 0.000 1.181 109 A HN 0.639 nan 8.150 nan 0.000 0.454 110 T N 3.226 117.837 114.554 0.094 0.000 2.834 110 T HA 0.309 4.659 4.350 0.000 0.000 0.298 110 T C 0.346 175.106 174.700 0.101 0.000 0.966 110 T CA 0.157 62.312 62.100 0.092 0.000 1.141 110 T CB 0.125 69.053 68.868 0.099 0.000 0.905 110 T HN 0.483 nan 8.240 nan 0.000 0.535 111 R N 1.728 122.313 120.500 0.141 0.000 2.701 111 R HA 0.123 4.464 4.340 0.000 0.000 0.281 111 R C 0.381 176.790 176.300 0.182 0.000 1.367 111 R CA -0.388 55.789 56.100 0.129 0.000 1.510 111 R CB -0.201 30.147 30.300 0.079 0.000 1.306 111 R HN 0.712 nan 8.270 nan 0.000 0.682 112 H N 1.377 120.524 119.070 0.128 0.000 2.353 112 H HA -0.065 4.491 4.556 0.001 0.000 0.300 112 H C 1.148 176.562 175.328 0.143 0.000 1.090 112 H CA 2.449 58.606 56.048 0.182 0.000 1.327 112 H CB 0.675 30.524 29.762 0.144 0.000 1.383 112 H HN 0.373 nan 8.280 nan 0.000 0.508 113 E N -0.594 119.649 120.200 0.072 0.000 2.028 113 E HA -0.128 4.222 4.350 0.000 0.000 0.191 113 E C 2.110 178.681 176.600 -0.048 0.000 0.988 113 E CA 1.155 57.555 56.400 -0.001 0.000 0.799 113 E CB -0.103 29.623 29.700 0.045 0.000 0.755 113 E HN 0.350 nan 8.360 nan 0.000 0.447 114 I N 1.001 121.554 120.570 -0.028 0.000 2.315 114 I HA -0.196 3.974 4.170 0.000 0.000 0.248 114 I C 1.850 177.900 176.117 -0.113 0.000 1.117 114 I CA 1.272 62.540 61.300 -0.052 0.000 1.404 114 I CB -0.113 37.869 38.000 -0.030 0.000 1.071 114 I HN 0.084 nan 8.210 nan 0.000 0.419 115 L N -0.743 120.392 121.223 -0.148 0.000 2.072 115 L HA -0.139 4.201 4.340 0.000 0.000 0.205 115 L C 2.482 179.088 176.870 -0.441 0.000 1.079 115 L CA 1.224 55.873 54.840 -0.318 0.000 0.752 115 L CB -0.744 41.123 42.059 -0.320 0.000 0.906 115 L HN 0.098 nan 8.230 nan 0.000 0.436 116 S N -0.053 115.450 115.700 -0.329 0.000 2.387 116 S HA -0.268 4.202 4.470 0.000 0.000 0.230 116 S C 1.926 176.439 174.600 -0.144 0.000 1.035 116 S CA 1.649 59.720 58.200 -0.216 0.000 1.014 116 S CB -0.244 62.828 63.200 -0.212 0.000 0.836 116 S HN 0.322 nan 8.310 nan 0.000 0.466 117 K N 1.152 121.478 120.400 -0.124 0.000 2.032 117 K HA -0.043 4.277 4.320 0.000 0.000 0.209 117 K C 2.000 178.549 176.600 -0.084 0.000 1.048 117 K CA 1.150 57.389 56.287 -0.080 0.000 0.927 117 K CB -0.266 32.196 32.500 -0.062 0.000 0.712 117 K HN 0.288 nan 8.250 nan 0.000 0.441 118 L N 0.507 121.659 121.223 -0.119 0.000 2.093 118 L HA -0.169 4.171 4.340 0.000 0.000 0.208 118 L C 2.357 179.170 176.870 -0.095 0.000 1.085 118 L CA 0.720 55.498 54.840 -0.104 0.000 0.755 118 L CB -0.337 41.643 42.059 -0.131 0.000 0.904 118 L HN 0.068 nan 8.230 nan 0.000 0.435 119 V N 0.104 119.925 119.914 -0.156 0.000 2.255 119 V HA -0.305 3.815 4.120 0.000 0.000 0.247 119 V C 2.359 178.442 176.094 -0.018 0.000 1.051 119 V CA 2.011 64.258 62.300 -0.088 0.000 1.018 119 V CB -0.534 31.235 31.823 -0.090 0.000 0.641 119 V HN 0.472 nan 8.190 nan 0.000 0.445 120 E N -0.067 120.116 120.200 -0.029 0.000 2.058 120 E HA -0.260 4.091 4.350 0.000 0.000 0.194 120 E C 2.227 178.816 176.600 -0.018 0.000 0.997 120 E CA 1.624 58.015 56.400 -0.014 0.000 0.801 120 E CB -0.229 29.461 29.700 -0.017 0.000 0.746 120 E HN 0.690 nan 8.360 nan 0.000 0.450 121 E N 0.173 120.356 120.200 -0.028 0.000 2.070 121 E HA -0.197 4.153 4.350 0.000 0.000 0.197 121 E C 2.279 178.854 176.600 -0.041 0.000 1.004 121 E CA 1.058 57.435 56.400 -0.039 0.000 0.805 121 E CB -0.338 29.338 29.700 -0.040 0.000 0.744 121 E HN 0.368 nan 8.360 nan 0.000 0.451 122 G N 0.927 109.745 108.800 0.030 0.000 2.440 122 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 122 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 122 G C 1.756 176.741 174.900 0.141 0.000 1.154 122 G CA 0.841 46.035 45.100 0.158 0.000 0.767 122 G HN 0.139 nan 8.290 nan 0.000 0.552 123 V N 0.532 120.503 119.914 0.096 0.000 2.392 123 V HA -0.223 3.897 4.120 0.000 0.000 0.249 123 V C 3.039 179.146 176.094 0.021 0.000 1.059 123 V CA 1.978 64.327 62.300 0.082 0.000 1.051 123 V CB -0.356 31.491 31.823 0.041 0.000 0.658 123 V HN 0.327 nan 8.190 nan 0.000 0.455 124 Q N -0.158 119.619 119.800 -0.039 0.000 2.084 124 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 124 Q C 2.418 178.333 176.000 -0.142 0.000 0.978 124 Q CA 1.623 57.381 55.803 -0.075 0.000 0.844 124 Q CB -0.364 28.326 28.738 -0.080 0.000 0.898 124 Q HN 0.616 nan 8.270 nan 0.000 0.426 125 R N -0.860 119.463 120.500 -0.295 0.000 2.073 125 R HA -0.042 4.298 4.340 0.000 0.000 0.229 125 R C 1.786 177.828 176.300 -0.429 0.000 1.120 125 R CA 1.201 56.972 56.100 -0.548 0.000 0.967 125 R CB -0.027 29.576 30.300 -1.162 0.000 0.862 125 R HN 0.207 nan 8.270 nan 0.000 0.436 126 F N -1.287 118.706 119.950 0.073 0.000 2.712 126 F HA 0.187 4.714 4.527 0.000 0.000 0.297 126 F C 0.954 176.814 175.800 0.100 0.000 1.114 126 F CA -0.921 57.151 58.000 0.120 0.000 1.305 126 F CB -0.088 39.032 39.000 0.199 0.000 1.086 126 F HN -0.063 nan 8.300 nan 0.000 0.599 127 c N 2.169 120.901 118.600 0.219 0.000 2.555 127 c HA 0.464 5.035 4.570 0.000 0.000 0.385 127 c C 1.078 175.233 174.090 0.108 0.000 1.296 127 c CA -0.893 55.538 56.329 0.169 0.000 1.757 127 c CB -1.409 41.182 42.510 0.134 0.000 2.445 127 c HN 0.341 nan 8.230 nan 0.000 0.571 128 S N 7.144 122.902 115.700 0.096 0.000 2.544 128 S HA 0.132 4.602 4.470 0.000 0.000 0.290 128 S C -1.216 173.432 174.600 0.080 0.000 1.276 128 S CA -0.533 57.708 58.200 0.069 0.000 1.075 128 S CB 0.738 63.959 63.200 0.036 0.000 0.849 128 S HN 0.748 nan 8.310 nan 0.000 0.494 129 P HA -0.083 nan 4.420 nan 0.000 0.218 129 P C 0.443 177.677 177.300 -0.109 0.000 1.148 129 P CA 1.302 64.358 63.100 -0.073 0.000 0.822 129 P CB -0.037 31.553 31.700 -0.182 0.000 0.784 130 Y N -0.714 119.566 120.300 -0.035 0.000 2.200 130 Y HA -0.185 4.365 4.550 0.000 0.000 0.290 130 Y C 2.795 178.673 175.900 -0.037 0.000 1.137 130 Y CA 1.298 59.368 58.100 -0.050 0.000 1.163 130 Y CB -0.964 37.458 38.460 -0.063 0.000 0.988 130 Y HN -0.072 nan 8.280 nan 0.000 0.518 131 Q N 0.585 120.488 119.800 0.172 0.000 2.079 131 Q HA -0.128 4.212 4.340 0.000 0.000 0.200 131 Q C 2.365 178.441 176.000 0.128 0.000 0.974 131 Q CA 1.740 57.632 55.803 0.148 0.000 0.840 131 Q CB -0.594 28.252 28.738 0.179 0.000 0.898 131 Q HN 0.389 nan 8.270 nan 0.000 0.430 132 A N -0.310 122.577 122.820 0.112 0.000 1.917 132 A HA -0.263 4.057 4.320 0.000 0.000 0.219 132 A C 2.318 179.951 177.584 0.081 0.000 1.182 132 A CA 2.215 54.318 52.037 0.108 0.000 0.633 132 A CB -1.315 17.725 19.000 0.066 0.000 0.819 132 A HN 0.485 nan 8.150 nan 0.000 0.448 133 S N -0.658 115.061 115.700 0.032 0.000 2.368 133 S HA -0.015 4.455 4.470 0.000 0.000 0.225 133 S C 2.190 176.817 174.600 0.045 0.000 1.030 133 S CA 1.587 59.796 58.200 0.014 0.000 0.999 133 S CB -0.520 62.650 63.200 -0.049 0.000 0.844 133 S HN 0.884 nan 8.310 nan 0.000 0.459 134 A N 1.996 124.826 122.820 0.017 0.000 1.902 134 A HA -0.104 4.217 4.320 0.000 0.000 0.217 134 A C 2.033 179.699 177.584 0.137 0.000 1.181 134 A CA 1.793 53.834 52.037 0.007 0.000 0.623 134 A CB -0.875 18.046 19.000 -0.131 0.000 0.818 134 A HN 0.615 nan 8.150 nan 0.000 0.443 135 N N -0.215 118.565 118.700 0.134 0.000 2.188 135 N HA -0.140 4.601 4.740 0.000 0.000 0.184 135 N C 1.664 177.254 175.510 0.134 0.000 1.018 135 N CA 1.629 54.757 53.050 0.128 0.000 0.858 135 N CB -0.330 38.234 38.487 0.129 0.000 0.989 135 N HN 0.708 nan 8.380 nan 0.000 0.426 136 K N 0.084 120.563 120.400 0.133 0.000 2.026 136 K HA -0.182 4.138 4.320 0.000 0.000 0.208 136 K C 2.167 178.822 176.600 0.091 0.000 1.048 136 K CA 0.925 57.274 56.287 0.103 0.000 0.929 136 K CB -0.379 32.170 32.500 0.082 0.000 0.713 136 K HN 0.137 nan 8.250 nan 0.000 0.439 137 Y N 1.060 121.370 120.300 0.016 0.000 2.069 137 Y HA -0.393 4.157 4.550 0.001 0.000 0.278 137 Y C 2.169 178.092 175.900 0.039 0.000 1.175 137 Y CA 2.028 60.133 58.100 0.008 0.000 1.134 137 Y CB -0.689 37.768 38.460 -0.004 0.000 0.965 137 Y HN 0.202 nan 8.280 nan 0.000 0.498 138 c N 0.265 118.949 118.600 0.141 0.000 2.432 138 c HA -0.174 4.396 4.570 0.000 0.000 0.277 138 c C 2.631 176.754 174.090 0.054 0.000 1.249 138 c CA 1.650 58.067 56.329 0.145 0.000 1.725 138 c CB -1.630 41.039 42.510 0.264 0.000 2.028 138 c HN 0.747 nan 8.230 nan 0.000 0.477 139 N N 1.137 119.863 118.700 0.044 0.000 2.084 139 N HA -0.124 4.616 4.740 0.000 0.000 0.190 139 N C 1.181 176.661 175.510 -0.050 0.000 1.030 139 N CA 1.743 54.813 53.050 0.033 0.000 0.849 139 N CB -0.326 38.201 38.487 0.066 0.000 1.012 139 N HN 0.403 nan 8.380 nan 0.000 0.423 140 D N 0.038 120.375 120.400 -0.104 0.000 2.123 140 D HA -0.172 4.468 4.640 0.000 0.000 0.196 140 D C 1.668 177.795 176.300 -0.288 0.000 0.992 140 D CA 1.085 54.985 54.000 -0.166 0.000 0.833 140 D CB -0.161 40.539 40.800 -0.167 0.000 0.954 140 D HN 0.402 nan 8.370 nan 0.000 0.455 141 K N -1.025 119.103 120.400 -0.452 0.000 2.137 141 K HA -0.009 4.312 4.320 0.000 0.000 0.202 141 K C -0.208 175.811 176.600 -0.969 0.000 1.052 141 K CA 0.512 56.339 56.287 -0.766 0.000 0.961 141 K CB 0.267 32.152 32.500 -1.025 0.000 0.741 141 K HN 0.005 nan 8.250 nan 0.000 0.452 142 F N 1.413 121.212 119.950 -0.252 0.000 2.824 142 F HA 0.346 4.873 4.527 0.000 0.000 0.375 142 F C -2.495 173.241 175.800 -0.106 0.000 1.190 142 F CA -2.791 55.057 58.000 -0.254 0.000 1.180 142 F CB 1.348 40.119 39.000 -0.381 0.000 1.477 142 F HN -0.158 nan 8.300 nan 0.000 0.542 143 P HA 0.111 nan 4.420 nan 0.000 0.261 143 P C 0.963 178.322 177.300 0.099 0.000 1.173 143 P CA 1.455 64.584 63.100 0.049 0.000 0.760 143 P CB 0.626 32.340 31.700 0.023 0.000 0.783 144 G N 1.520 110.381 108.800 0.102 0.000 2.195 144 G HA2 -0.208 3.752 3.960 0.000 0.000 0.246 144 G HA3 -0.208 3.752 3.960 0.000 0.000 0.246 144 G C 0.312 175.290 174.900 0.130 0.000 0.984 144 G CA 0.273 45.443 45.100 0.117 0.000 0.633 144 G HN 0.795 nan 8.290 nan 0.000 0.525 145 T N -0.378 114.266 114.554 0.150 0.000 2.934 145 T HA 0.758 5.108 4.350 0.000 0.000 0.283 145 T C 0.441 175.202 174.700 0.102 0.000 1.005 145 T CA -0.187 62.015 62.100 0.170 0.000 1.041 145 T CB 2.314 71.331 68.868 0.249 0.000 1.042 145 T HN 1.374 nan 8.240 nan 0.000 0.505 146 I N -1.671 118.965 120.570 0.110 0.000 3.002 146 I HA 0.853 5.023 4.170 0.000 0.000 0.310 146 I C -0.533 175.718 176.117 0.223 0.000 1.087 146 I CA -1.942 59.383 61.300 0.041 0.000 1.017 146 I CB 1.871 39.774 38.000 -0.162 0.000 1.226 146 I HN 0.834 nan 8.210 nan 0.000 0.443 147 A N 3.952 126.921 122.820 0.249 0.000 2.301 147 A HA 0.802 5.122 4.320 0.000 0.000 0.298 147 A C -0.322 177.558 177.584 0.494 0.000 1.185 147 A CA -0.613 51.675 52.037 0.419 0.000 0.830 147 A CB 0.486 19.715 19.000 0.382 0.000 1.112 147 A HN 0.691 nan 8.150 nan 0.000 0.508 148 R N 1.000 121.826 120.500 0.543 0.000 2.795 148 R HA 0.407 4.747 4.340 0.000 0.000 0.275 148 R C -0.760 175.537 176.300 -0.005 0.000 0.981 148 R CA -0.836 55.399 56.100 0.225 0.000 0.917 148 R CB 1.838 32.126 30.300 -0.019 0.000 1.202 148 R HN 0.831 nan 8.270 nan 0.000 0.469 149 R N 1.059 121.126 120.500 -0.721 0.000 2.391 149 R HA 0.324 4.664 4.340 0.000 0.000 0.310 149 R C -0.620 175.481 176.300 -0.332 0.000 1.174 149 R CA 0.174 55.804 56.100 -0.782 0.000 1.118 149 R CB 0.333 29.716 30.300 -1.528 0.000 1.134 149 R HN 0.610 nan 8.270 nan 0.000 0.524 150 S N 1.973 117.610 115.700 -0.104 0.000 2.880 150 S HA 0.473 4.943 4.470 0.000 0.000 0.308 150 S C -1.361 173.237 174.600 -0.004 0.000 1.195 150 S CA -0.870 57.281 58.200 -0.082 0.000 0.866 150 S CB 0.900 63.968 63.200 -0.219 0.000 1.254 150 S HN 0.395 nan 8.310 nan 0.000 0.571 151 K N 0.848 121.221 120.400 -0.045 0.000 2.138 151 K HA 0.489 4.809 4.320 0.000 0.000 0.251 151 K C 0.638 177.208 176.600 -0.050 0.000 1.015 151 K CA -0.220 56.040 56.287 -0.045 0.000 0.917 151 K CB 0.349 32.810 32.500 -0.064 0.000 1.021 151 K HN 0.701 nan 8.250 nan 0.000 0.485 152 G N 0.093 108.847 108.800 -0.077 0.000 3.008 152 G HA2 0.356 4.316 3.960 0.000 0.000 0.181 152 G HA3 0.356 4.316 3.960 0.000 0.000 0.181 152 G C -1.149 173.808 174.900 0.095 0.000 1.309 152 G CA -0.571 44.453 45.100 -0.127 0.000 1.009 152 G HN 0.400 nan 8.290 nan 0.000 0.584 153 F N 1.350 121.380 119.950 0.134 0.000 2.506 153 F HA 0.434 4.961 4.527 0.000 0.000 0.371 153 F C 1.275 177.100 175.800 0.043 0.000 1.078 153 F CA 0.717 58.779 58.000 0.102 0.000 1.195 153 F CB 0.566 39.627 39.000 0.101 0.000 1.099 153 F HN 0.966 nan 8.300 nan 0.000 0.548 154 G N 4.047 112.405 108.800 -0.737 0.000 2.225 154 G HA2 -0.339 3.621 3.960 0.000 0.000 0.267 154 G HA3 -0.339 3.621 3.960 0.000 0.000 0.267 154 G C -0.389 174.368 174.900 -0.239 0.000 1.024 154 G CA 0.388 45.114 45.100 -0.623 0.000 0.784 154 G HN 0.932 nan 8.290 nan 0.000 0.507 155 N N -0.033 118.578 118.700 -0.149 0.000 2.571 155 N HA 0.219 4.959 4.740 0.000 0.000 0.286 155 N C 0.651 176.116 175.510 -0.074 0.000 1.138 155 N CA -0.221 52.781 53.050 -0.080 0.000 0.859 155 N CB 0.688 39.156 38.487 -0.031 0.000 1.414 155 N HN 0.167 nan 8.380 nan 0.000 0.529 156 N N 2.642 121.297 118.700 -0.075 0.000 2.383 156 N HA 0.018 4.758 4.740 0.000 0.000 0.192 156 N C 0.341 175.817 175.510 -0.055 0.000 1.141 156 N CA 0.295 53.304 53.050 -0.069 0.000 0.851 156 N CB 0.408 38.851 38.487 -0.072 0.000 0.976 156 N HN 0.216 nan 8.380 nan 0.000 0.465 157 V N -0.489 119.398 119.914 -0.046 0.000 2.854 157 V HA 0.124 4.244 4.120 0.000 0.000 0.236 157 V C 0.738 176.812 176.094 -0.035 0.000 1.157 157 V CA 0.072 62.349 62.300 -0.038 0.000 1.187 157 V CB -0.232 31.572 31.823 -0.031 0.000 0.949 157 V HN 0.323 nan 8.190 nan 0.000 0.488 158 E N 1.614 121.797 120.200 -0.029 0.000 2.360 158 E HA 0.323 4.673 4.350 0.000 0.000 0.269 158 E C -0.695 175.885 176.600 -0.033 0.000 1.022 158 E CA -0.081 56.306 56.400 -0.023 0.000 0.887 158 E CB 1.427 31.121 29.700 -0.010 0.000 0.990 158 E HN 0.333 nan 8.360 nan 0.000 0.426 159 V N 0.841 120.731 119.914 -0.040 0.000 2.815 159 V HA 0.976 5.096 4.120 0.000 0.000 0.314 159 V C -0.539 175.517 176.094 -0.062 0.000 1.064 159 V CA -0.370 61.891 62.300 -0.064 0.000 0.952 159 V CB 1.325 33.089 31.823 -0.098 0.000 1.020 159 V HN 0.802 nan 8.190 nan 0.000 0.439 160 A N 2.278 125.055 122.820 -0.071 0.000 2.604 160 A HA 0.699 5.019 4.320 0.000 0.000 0.295 160 A C -1.479 176.090 177.584 -0.026 0.000 1.067 160 A CA -0.796 51.225 52.037 -0.027 0.000 0.683 160 A CB 1.008 20.029 19.000 0.035 0.000 1.281 160 A HN 0.988 nan 8.150 nan 0.000 0.407 161 W N 1.508 122.835 121.300 0.044 0.000 2.381 161 W HA 0.499 5.159 4.660 0.000 0.000 0.321 161 W C 0.866 177.401 176.519 0.026 0.000 1.407 161 W CA 0.773 58.151 57.345 0.056 0.000 1.274 161 W CB 0.591 30.072 29.460 0.035 0.000 1.310 161 W HN 0.613 nan 8.180 nan 0.000 0.551 162 R N 2.898 123.555 120.500 0.261 0.000 2.740 162 R HA 0.496 4.837 4.340 0.000 0.000 0.273 162 R C -1.537 174.758 176.300 -0.008 0.000 0.998 162 R CA -1.118 54.954 56.100 -0.047 0.000 0.900 162 R CB 1.179 31.146 30.300 -0.555 0.000 1.223 162 R HN 0.235 nan 8.270 nan 0.000 0.466 163 c N 2.553 121.163 118.600 0.018 0.000 2.322 163 c HA 0.343 4.913 4.570 0.000 0.000 0.343 163 c C -0.534 173.551 174.090 -0.009 0.000 1.190 163 c CA -0.479 55.931 56.329 0.135 0.000 1.704 163 c CB -1.627 41.045 42.510 0.270 0.000 2.293 163 c HN 0.545 nan 8.230 nan 0.000 0.523 164 Y N 1.532 121.920 120.300 0.147 0.000 2.330 164 Y HA 0.286 4.836 4.550 0.000 0.000 0.336 164 Y C 0.907 176.866 175.900 0.098 0.000 1.036 164 Y CA -0.375 57.783 58.100 0.098 0.000 1.125 164 Y CB 0.707 39.203 38.460 0.061 0.000 1.194 164 Y HN 0.596 nan 8.280 nan 0.000 0.469 165 E N 3.599 123.942 120.200 0.238 0.000 2.366 165 E HA -0.005 4.345 4.350 0.000 0.000 0.266 165 E C 0.494 177.192 176.600 0.163 0.000 1.015 165 E CA -0.097 56.412 56.400 0.181 0.000 0.906 165 E CB 0.798 30.578 29.700 0.134 0.000 0.979 165 E HN 0.700 nan 8.360 nan 0.000 0.443 166 K N 2.163 122.641 120.400 0.131 0.000 2.152 166 K HA -0.218 4.102 4.320 0.000 0.000 0.206 166 K C 1.902 178.547 176.600 0.075 0.000 1.048 166 K CA 1.303 57.651 56.287 0.102 0.000 0.933 166 K CB -0.115 32.447 32.500 0.103 0.000 0.721 166 K HN 0.494 nan 8.250 nan 0.000 0.447 167 A N 1.582 124.443 122.820 0.068 0.000 2.070 167 A HA -0.140 4.180 4.320 0.000 0.000 0.220 167 A C 2.121 179.733 177.584 0.046 0.000 1.159 167 A CA 1.878 53.942 52.037 0.045 0.000 0.656 167 A CB -0.429 18.594 19.000 0.038 0.000 0.800 167 A HN 0.392 nan 8.150 nan 0.000 0.453 168 S N -1.150 114.592 115.700 0.070 0.000 2.558 168 S HA 0.329 4.799 4.470 0.000 0.000 0.217 168 S C 0.525 175.144 174.600 0.032 0.000 0.975 168 S CA -0.382 57.863 58.200 0.074 0.000 0.912 168 S CB -0.465 62.816 63.200 0.136 0.000 0.776 168 S HN 0.352 nan 8.310 nan 0.000 0.526 169 L N 1.335 122.562 121.223 0.007 0.000 2.421 169 L HA 0.537 4.877 4.340 0.000 0.000 0.263 169 L C -0.379 176.480 176.870 -0.019 0.000 1.122 169 L CA -0.826 53.980 54.840 -0.058 0.000 0.804 169 L CB 1.035 43.047 42.059 -0.078 0.000 1.150 169 L HN 0.174 nan 8.230 nan 0.000 0.457 170 L N 0.928 122.128 121.223 -0.038 0.000 2.349 170 L HA 0.224 4.564 4.340 0.000 0.000 0.278 170 L C 0.029 176.917 176.870 0.029 0.000 0.996 170 L CA -0.534 54.309 54.840 0.005 0.000 0.825 170 L CB 1.671 43.722 42.059 -0.014 0.000 1.243 170 L HN 0.511 nan 8.230 nan 0.000 0.412 171 Y N 2.243 122.514 120.300 -0.048 0.000 2.293 171 Y HA -0.244 4.306 4.550 0.000 0.000 0.291 171 Y C 2.535 178.415 175.900 -0.032 0.000 1.137 171 Y CA 2.009 60.078 58.100 -0.051 0.000 1.202 171 Y CB 0.367 38.816 38.460 -0.019 0.000 0.990 171 Y HN 0.758 nan 8.280 nan 0.000 0.537 172 S N -1.225 114.541 115.700 0.110 0.000 2.515 172 S HA 0.008 4.479 4.470 0.000 0.000 0.231 172 S C 0.451 175.078 174.600 0.045 0.000 0.987 172 S CA 0.342 58.589 58.200 0.078 0.000 0.936 172 S CB -0.789 62.456 63.200 0.075 0.000 0.766 172 S HN -0.004 nan 8.310 nan 0.000 0.528 173 V N 2.573 122.484 119.914 -0.005 0.000 2.350 173 V HA 0.369 4.489 4.120 0.000 0.000 0.276 173 V C -0.719 175.358 176.094 -0.028 0.000 1.028 173 V CA -0.910 61.387 62.300 -0.005 0.000 0.860 173 V CB 0.023 31.817 31.823 -0.048 0.000 0.990 173 V HN 0.311 nan 8.190 nan 0.000 0.453 174 Y N 3.174 123.393 120.300 -0.134 0.000 2.309 174 Y HA 0.599 5.149 4.550 0.000 0.000 0.327 174 Y C 0.581 176.446 175.900 -0.058 0.000 1.172 174 Y CA 0.210 58.244 58.100 -0.110 0.000 1.280 174 Y CB 1.364 39.754 38.460 -0.117 0.000 1.234 174 Y HN 0.749 nan 8.280 nan 0.000 0.512 175 A N 2.735 125.573 122.820 0.029 0.000 2.527 175 A HA 0.461 4.781 4.320 0.000 0.000 0.293 175 A C -0.832 176.782 177.584 0.048 0.000 1.117 175 A CA -1.008 51.044 52.037 0.025 0.000 0.723 175 A CB 1.120 20.038 19.000 -0.137 0.000 1.313 175 A HN 0.700 nan 8.150 nan 0.000 0.411 176 E N -0.239 119.931 120.200 -0.049 0.000 2.414 176 E HA 0.353 4.703 4.350 0.000 0.000 0.263 176 E C -0.080 176.349 176.600 -0.285 0.000 1.000 176 E CA 0.088 56.305 56.400 -0.305 0.000 0.914 176 E CB 0.262 29.725 29.700 -0.396 0.000 0.948 176 E HN 0.834 nan 8.360 nan 0.000 0.444 177 c N 1.344 119.872 118.600 -0.120 0.000 3.336 177 c HA 0.892 5.463 4.570 0.000 0.000 0.352 177 c C -0.279 174.023 174.090 0.353 0.000 1.567 177 c CA -0.723 55.728 56.329 0.203 0.000 1.328 177 c CB 0.465 43.105 42.510 0.215 0.000 1.922 177 c HN 0.796 nan 8.230 nan 0.000 0.439 178 A N 1.687 124.761 122.820 0.423 0.000 2.260 178 A HA 0.687 5.007 4.320 0.000 0.000 0.308 178 A C 0.516 178.127 177.584 0.044 0.000 1.254 178 A CA 0.468 52.651 52.037 0.244 0.000 0.874 178 A CB 0.002 19.106 19.000 0.174 0.000 1.153 178 A HN 1.920 nan 8.150 nan 0.000 0.527 179 S N 2.204 117.840 115.700 -0.107 0.000 2.617 179 S HA 0.070 4.540 4.470 0.000 0.000 0.259 179 S C 0.827 175.196 174.600 -0.385 0.000 1.301 179 S CA 0.152 58.017 58.200 -0.558 0.000 0.984 179 S CB 0.248 63.146 63.200 -0.503 0.000 0.954 179 S HN 0.858 nan 8.310 nan 0.000 0.572 180 N N -0.615 117.836 118.700 -0.416 0.000 2.434 180 N HA 0.043 4.783 4.740 0.000 0.000 0.196 180 N C 0.501 175.976 175.510 -0.058 0.000 1.183 180 N CA 0.057 53.059 53.050 -0.081 0.000 0.849 180 N CB -1.070 37.379 38.487 -0.063 0.000 0.992 180 N HN 0.484 nan 8.380 nan 0.000 0.460 181 c N -1.127 117.285 118.600 -0.314 0.000 3.038 181 c HA 0.571 5.142 4.570 0.000 0.000 0.279 181 c C 1.533 175.076 174.090 -0.912 0.000 1.276 181 c CA -0.098 56.002 56.329 -0.381 0.000 1.697 181 c CB -1.069 41.321 42.510 -0.200 0.000 2.032 181 c HN 0.628 nan 8.230 nan 0.000 0.636 182 G N 2.486 110.506 108.800 -1.299 0.000 2.198 182 G HA2 -0.195 3.765 3.960 0.000 0.000 0.257 182 G HA3 -0.195 3.765 3.960 0.000 0.000 0.257 182 G C 0.082 174.745 174.900 -0.395 0.000 1.042 182 G CA 0.763 45.197 45.100 -1.110 0.000 0.791 182 G HN 0.669 nan 8.290 nan 0.000 0.502 183 T N -3.333 111.078 114.554 -0.238 0.000 2.910 183 T HA 0.717 5.067 4.350 0.000 0.000 0.287 183 T C 0.408 175.140 174.700 0.052 0.000 1.050 183 T CA 0.140 62.206 62.100 -0.057 0.000 1.011 183 T CB 1.582 70.433 68.868 -0.028 0.000 1.195 183 T HN 0.504 nan 8.240 nan 0.000 0.540 184 T N 2.164 116.765 114.554 0.077 0.000 2.905 184 T HA 0.209 4.559 4.350 0.000 0.000 0.299 184 T C -0.806 173.975 174.700 0.136 0.000 1.024 184 T CA -0.062 62.056 62.100 0.030 0.000 1.151 184 T CB -0.342 68.531 68.868 0.009 0.000 0.987 184 T HN 0.514 nan 8.240 nan 0.000 0.535 185 W N 2.289 123.352 121.300 -0.394 0.000 3.074 185 W HA 0.438 5.098 4.660 0.000 0.000 0.332 185 W C -2.131 174.004 176.519 -0.640 0.000 1.253 185 W CA -1.130 56.033 57.345 -0.303 0.000 1.180 185 W CB 1.772 31.185 29.460 -0.078 0.000 1.445 185 W HN 0.548 nan 8.180 nan 0.000 0.573 186 Y N 1.674 121.903 120.300 -0.118 0.000 2.462 186 Y HA 0.558 5.109 4.550 0.000 0.000 0.346 186 Y C 0.057 176.000 175.900 0.072 0.000 0.976 186 Y CA -0.492 57.617 58.100 0.016 0.000 1.044 186 Y CB 1.853 40.330 38.460 0.028 0.000 1.230 186 Y HN 0.156 nan 8.280 nan 0.000 0.455 187 c N 3.934 122.542 118.600 0.014 0.000 2.797 187 c HA 0.554 5.124 4.570 0.000 0.000 0.306 187 c C -2.404 171.126 174.090 -0.934 0.000 1.207 187 c CA -1.732 54.400 56.329 -0.328 0.000 1.507 187 c CB 2.625 45.092 42.510 -0.072 0.000 2.028 187 c HN 0.525 nan 8.230 nan 0.000 0.475 188 P HA 0.338 nan 4.420 nan 0.000 0.269 188 P C -0.057 176.904 177.300 -0.565 0.000 1.215 188 P CA 0.987 63.375 63.100 -1.187 0.000 0.780 188 P CB 0.538 31.344 31.700 -1.489 0.000 0.898 189 G N 0.418 108.990 108.800 -0.379 0.000 2.780 189 G HA2 0.256 4.216 3.960 0.000 0.000 0.364 189 G HA3 0.256 4.216 3.960 0.000 0.000 0.364 189 G C -0.175 174.590 174.900 -0.224 0.000 1.045 189 G CA -0.459 44.535 45.100 -0.176 0.000 1.202 189 G HN 0.803 nan 8.290 nan 0.000 0.534 190 G N 0.717 109.390 108.800 -0.212 0.000 2.798 190 G HA2 0.848 4.808 3.960 0.000 0.000 0.286 190 G HA3 0.848 4.808 3.960 0.000 0.000 0.286 190 G C -0.674 174.079 174.900 -0.244 0.000 1.389 190 G CA -1.001 43.949 45.100 -0.249 0.000 0.894 190 G HN 0.484 nan 8.290 nan 0.000 0.488 191 R N -0.403 119.945 120.500 -0.255 0.000 2.732 191 R HA 0.449 4.789 4.340 0.000 0.000 0.278 191 R C 0.762 176.994 176.300 -0.113 0.000 0.976 191 R CA -0.822 55.170 56.100 -0.178 0.000 0.963 191 R CB 1.977 32.167 30.300 -0.184 0.000 1.150 191 R HN 0.616 nan 8.270 nan 0.000 0.478 192 R N 0.207 120.658 120.500 -0.081 0.000 2.280 192 R HA 0.136 4.476 4.340 0.000 0.000 0.195 192 R C 0.635 176.889 176.300 -0.077 0.000 0.935 192 R CA 0.657 56.713 56.100 -0.072 0.000 1.033 192 R CB 0.424 30.687 30.300 -0.061 0.000 0.964 192 R HN 0.979 nan 8.270 nan 0.000 0.489 193 G N 2.360 111.114 108.800 -0.078 0.000 2.160 193 G HA2 -0.317 3.643 3.960 0.000 0.000 0.251 193 G HA3 -0.317 3.643 3.960 0.000 0.000 0.251 193 G C 0.422 175.233 174.900 -0.147 0.000 1.008 193 G CA 0.657 45.700 45.100 -0.095 0.000 0.724 193 G HN 0.460 nan 8.290 nan 0.000 0.514 194 T N -2.438 112.036 114.554 -0.133 0.000 2.729 194 T HA 0.597 4.948 4.350 0.000 0.000 0.298 194 T C 0.986 175.503 174.700 -0.305 0.000 1.013 194 T CA 0.461 62.460 62.100 -0.167 0.000 0.957 194 T CB 1.473 70.284 68.868 -0.094 0.000 1.130 194 T HN 0.422 nan 8.240 nan 0.000 0.526 195 S N 0.753 116.274 115.700 -0.297 0.000 2.581 195 S HA 0.309 4.779 4.470 0.000 0.000 0.245 195 S C 0.603 175.218 174.600 0.025 0.000 1.115 195 S CA -0.697 57.204 58.200 -0.499 0.000 1.093 195 S CB -0.413 62.520 63.200 -0.445 0.000 0.853 195 S HN 1.023 nan 8.310 nan 0.000 0.479 196 T N -0.983 113.638 114.554 0.111 0.000 2.862 196 T HA 0.389 4.739 4.350 0.000 0.000 0.276 196 T C 1.065 175.915 174.700 0.250 0.000 0.974 196 T CA -0.647 61.548 62.100 0.158 0.000 0.966 196 T CB 0.870 69.784 68.868 0.077 0.000 1.072 196 T HN 0.179 nan 8.240 nan 0.000 0.538 197 E N 0.026 120.311 120.200 0.141 0.000 2.110 197 E HA -0.072 4.278 4.350 0.000 0.000 0.193 197 E C 2.093 178.740 176.600 0.079 0.000 0.988 197 E CA 0.924 57.373 56.400 0.082 0.000 0.804 197 E CB -0.421 29.296 29.700 0.028 0.000 0.745 197 E HN 0.525 nan 8.360 nan 0.000 0.458 198 L N 1.430 122.704 121.223 0.085 0.000 2.079 198 L HA -0.219 4.121 4.340 0.000 0.000 0.210 198 L C 1.841 178.796 176.870 0.143 0.000 1.081 198 L CA 0.991 55.882 54.840 0.085 0.000 0.752 198 L CB -0.368 41.731 42.059 0.067 0.000 0.896 198 L HN 0.121 nan 8.230 nan 0.000 0.433 199 D N -0.053 120.470 120.400 0.205 0.000 2.389 199 D HA -0.149 4.492 4.640 0.000 0.000 0.221 199 D C 1.867 178.427 176.300 0.434 0.000 0.974 199 D CA 0.850 55.033 54.000 0.306 0.000 0.923 199 D CB 0.057 41.020 40.800 0.271 0.000 0.892 199 D HN 0.303 nan 8.370 nan 0.000 0.518 200 K N 0.372 120.901 120.400 0.214 0.000 2.400 200 K HA 0.066 4.386 4.320 0.000 0.000 0.194 200 K C 0.742 177.132 176.600 -0.349 0.000 1.033 200 K CA 0.018 56.249 56.287 -0.094 0.000 1.021 200 K CB 0.607 32.959 32.500 -0.247 0.000 0.808 200 K HN -0.021 nan 8.250 nan 0.000 0.505 201 R N 2.555 122.990 120.500 -0.109 0.000 3.657 201 R HA 0.071 4.411 4.340 0.000 0.000 0.220 201 R C -0.139 176.024 176.300 -0.229 0.000 1.548 201 R CA 0.124 56.099 56.100 -0.207 0.000 1.465 201 R CB -0.259 30.023 30.300 -0.030 0.000 1.330 201 R HN 0.347 nan 8.270 nan 0.000 0.707 202 H N -1.278 117.400 119.070 -0.653 0.000 2.981 202 H HA 0.287 4.843 4.556 0.000 0.000 0.327 202 H C -1.470 173.084 175.328 -1.291 0.000 1.342 202 H CA -0.858 54.695 56.048 -0.825 0.000 1.123 202 H CB 0.910 30.258 29.762 -0.690 0.000 1.851 202 H HN 0.042 nan 8.280 nan 0.000 0.531 203 Y N 0.289 120.351 120.300 -0.397 0.000 2.329 203 Y HA 0.282 4.832 4.550 0.000 0.000 0.328 203 Y C 0.044 175.838 175.900 -0.176 0.000 0.992 203 Y CA -0.760 57.071 58.100 -0.447 0.000 1.151 203 Y CB 2.145 39.883 38.460 -1.202 0.000 1.150 203 Y HN 0.555 nan 8.280 nan 0.000 0.450 204 T N 4.290 118.880 114.554 0.060 0.000 2.870 204 T HA 0.190 4.540 4.350 0.000 0.000 0.300 204 T C 0.250 175.048 174.700 0.164 0.000 0.989 204 T CA -0.220 61.935 62.100 0.092 0.000 1.139 204 T CB 0.296 69.219 68.868 0.091 0.000 0.920 204 T HN 0.515 nan 8.240 nan 0.000 0.537 205 E N 2.163 122.481 120.200 0.196 0.000 4.230 205 E HA 0.080 4.430 4.350 0.000 0.000 0.218 205 E C 0.731 177.419 176.600 0.147 0.000 1.140 205 E CA -0.139 56.406 56.400 0.241 0.000 1.405 205 E CB 0.801 30.760 29.700 0.430 0.000 1.193 205 E HN 0.707 nan 8.360 nan 0.000 0.423 206 E N 1.696 121.982 120.200 0.143 0.000 2.049 206 E HA -0.242 4.108 4.350 0.000 0.000 0.198 206 E C 1.783 178.397 176.600 0.023 0.000 1.007 206 E CA 1.982 58.464 56.400 0.135 0.000 0.809 206 E CB 0.221 30.002 29.700 0.134 0.000 0.749 206 E HN 0.408 nan 8.360 nan 0.000 0.450 207 E N -1.064 119.142 120.200 0.010 0.000 2.047 207 E HA -0.140 4.210 4.350 0.000 0.000 0.191 207 E C 2.093 178.598 176.600 -0.159 0.000 0.987 207 E CA 1.199 57.572 56.400 -0.044 0.000 0.799 207 E CB -0.428 29.271 29.700 -0.001 0.000 0.752 207 E HN 0.360 nan 8.360 nan 0.000 0.449 208 G N 1.229 109.903 108.800 -0.211 0.000 2.402 208 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 208 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 208 G C 1.619 175.875 174.900 -1.073 0.000 1.162 208 G CA 0.784 45.532 45.100 -0.586 0.000 0.777 208 G HN 0.250 nan 8.290 nan 0.000 0.539 209 I N 0.025 120.106 120.570 -0.815 0.000 2.252 209 I HA -0.119 4.051 4.170 0.000 0.000 0.245 209 I C 3.015 178.776 176.117 -0.592 0.000 1.102 209 I CA 0.858 61.756 61.300 -0.671 0.000 1.385 209 I CB -0.180 37.581 38.000 -0.398 0.000 1.064 209 I HN 0.065 nan 8.210 nan 0.000 0.414 210 R N 0.225 120.447 120.500 -0.464 0.000 2.096 210 R HA -0.215 4.125 4.340 0.000 0.000 0.235 210 R C 2.304 178.454 176.300 -0.250 0.000 1.127 210 R CA 1.350 57.238 56.100 -0.354 0.000 0.968 210 R CB -0.292 29.895 30.300 -0.188 0.000 0.861 210 R HN 0.454 nan 8.270 nan 0.000 0.440 211 Q N 0.266 119.921 119.800 -0.241 0.000 2.083 211 Q HA -0.100 4.240 4.340 0.000 0.000 0.198 211 Q C 2.023 177.923 176.000 -0.167 0.000 0.969 211 Q CA 1.404 57.107 55.803 -0.167 0.000 0.838 211 Q CB -0.023 28.631 28.738 -0.140 0.000 0.900 211 Q HN 0.354 nan 8.270 nan 0.000 0.436 212 A N 0.894 123.563 122.820 -0.250 0.000 1.902 212 A HA -0.180 4.141 4.320 0.000 0.000 0.217 212 A C 1.986 179.488 177.584 -0.135 0.000 1.181 212 A CA 1.363 53.297 52.037 -0.172 0.000 0.623 212 A CB -0.692 18.197 19.000 -0.185 0.000 0.818 212 A HN 0.489 nan 8.150 nan 0.000 0.443 213 I N -0.399 120.060 120.570 -0.185 0.000 2.179 213 I HA -0.208 3.962 4.170 0.000 0.000 0.242 213 I C 2.644 178.782 176.117 0.034 0.000 1.088 213 I CA 1.249 62.501 61.300 -0.081 0.000 1.357 213 I CB -0.612 37.264 38.000 -0.207 0.000 1.051 213 I HN 0.406 nan 8.210 nan 0.000 0.409 214 G N 0.107 108.889 108.800 -0.030 0.000 2.471 214 G HA2 -0.212 3.748 3.960 0.000 0.000 0.219 214 G HA3 -0.212 3.748 3.960 0.000 0.000 0.219 214 G C 1.656 176.556 174.900 0.000 0.000 1.125 214 G CA 0.896 46.000 45.100 0.007 0.000 0.775 214 G HN 0.517 nan 8.290 nan 0.000 0.548 215 S N -0.369 115.310 115.700 -0.036 0.000 2.603 215 S HA 0.229 4.699 4.470 0.000 0.000 0.220 215 S C 0.715 175.268 174.600 -0.078 0.000 0.967 215 S CA -0.292 57.881 58.200 -0.046 0.000 0.920 215 S CB 0.065 63.236 63.200 -0.050 0.000 0.773 215 S HN -0.019 nan 8.310 nan 0.000 0.529 216 V N 3.163 123.002 119.914 -0.125 0.000 2.583 216 V HA 0.223 4.343 4.120 0.000 0.000 0.287 216 V C 0.102 176.063 176.094 -0.222 0.000 1.051 216 V CA -0.684 61.442 62.300 -0.289 0.000 1.010 216 V CB 0.811 32.219 31.823 -0.691 0.000 0.988 216 V HN 0.380 nan 8.190 nan 0.000 0.478 217 D N 2.512 122.796 120.400 -0.194 0.000 2.351 217 D HA 0.104 4.744 4.640 0.000 0.000 0.251 217 D C 0.327 176.577 176.300 -0.082 0.000 1.137 217 D CA 0.279 54.219 54.000 -0.100 0.000 0.879 217 D CB 1.439 42.196 40.800 -0.072 0.000 1.181 217 D HN 0.547 nan 8.370 nan 0.000 0.448 218 S N 2.107 117.826 115.700 0.032 0.000 2.560 218 S HA 0.083 4.553 4.470 0.000 0.000 0.284 218 S C -1.384 173.244 174.600 0.047 0.000 1.327 218 S CA -1.077 57.188 58.200 0.108 0.000 1.055 218 S CB 0.673 63.935 63.200 0.103 0.000 0.868 218 S HN 0.265 nan 8.310 nan 0.000 0.506 219 P HA 0.220 nan 4.420 nan 0.000 0.245 219 P C -0.413 176.904 177.300 0.028 0.000 1.212 219 P CA 0.109 63.228 63.100 0.032 0.000 0.774 219 P CB -0.269 31.456 31.700 0.041 0.000 0.999 220 c N -0.673 117.949 118.600 0.037 0.000 2.667 220 c HA 0.619 5.189 4.570 0.000 0.000 0.323 220 c C 0.954 175.058 174.090 0.023 0.000 1.214 220 c CA -0.614 55.731 56.329 0.026 0.000 1.721 220 c CB 1.551 44.077 42.510 0.027 0.000 2.275 220 c HN 0.233 nan 8.230 nan 0.000 0.491 221 S N 0.451 116.161 115.700 0.016 0.000 2.596 221 S HA 0.070 4.540 4.470 0.000 0.000 0.260 221 S C 0.920 175.529 174.600 0.015 0.000 1.336 221 S CA 0.647 58.855 58.200 0.013 0.000 0.993 221 S CB 0.794 64.000 63.200 0.010 0.000 0.923 221 S HN 0.763 nan 8.310 nan 0.000 0.567 222 E N 0.039 120.247 120.200 0.013 0.000 2.418 222 E HA -0.043 4.307 4.350 0.000 0.000 0.197 222 E C 1.584 178.191 176.600 0.012 0.000 1.026 222 E CA 0.967 57.375 56.400 0.013 0.000 0.862 222 E CB -0.676 29.030 29.700 0.011 0.000 0.799 222 E HN 0.715 nan 8.360 nan 0.000 0.518 223 V N -2.368 117.553 119.914 0.011 0.000 3.307 223 V HA 0.325 4.445 4.120 0.000 0.000 0.253 223 V C 0.902 177.003 176.094 0.011 0.000 1.149 223 V CA 0.095 62.401 62.300 0.010 0.000 1.112 223 V CB -0.176 31.653 31.823 0.008 0.000 0.777 223 V HN 0.202 nan 8.190 nan 0.000 0.464 224 E N 1.056 121.263 120.200 0.012 0.000 2.366 224 E HA 0.434 4.784 4.350 0.000 0.000 0.266 224 E C -0.923 175.685 176.600 0.014 0.000 1.051 224 E CA -0.396 56.012 56.400 0.013 0.000 0.884 224 E CB 2.016 31.725 29.700 0.014 0.000 1.006 224 E HN 0.247 nan 8.360 nan 0.000 0.417 225 V N 2.475 122.398 119.914 0.015 0.000 2.407 225 V HA 0.043 4.163 4.120 0.000 0.000 0.278 225 V C -0.002 176.101 176.094 0.015 0.000 1.037 225 V CA -0.801 61.508 62.300 0.014 0.000 0.900 225 V CB 1.266 33.099 31.823 0.016 0.000 0.983 225 V HN 0.826 nan 8.190 nan 0.000 0.459 226 c N 7.703 126.309 118.600 0.010 0.000 2.464 226 c HA 0.572 5.142 4.570 0.000 0.000 0.370 226 c C -0.017 174.076 174.090 0.004 0.000 1.267 226 c CA -0.536 55.795 56.329 0.005 0.000 1.781 226 c CB -1.320 41.187 42.510 -0.005 0.000 2.431 226 c HN 0.731 nan 8.230 nan 0.000 0.556 227 L N 10.259 131.492 121.223 0.016 0.000 2.276 227 L HA 0.443 4.783 4.340 0.000 0.000 0.286 227 L C -1.771 175.115 176.870 0.026 0.000 1.024 227 L CA -1.280 53.581 54.840 0.036 0.000 0.826 227 L CB 1.103 43.193 42.059 0.052 0.000 1.211 227 L HN 0.517 nan 8.230 nan 0.000 0.422 228 P HA 0.259 nan 4.420 nan 0.000 0.272 228 P C -0.980 176.311 177.300 -0.014 0.000 1.230 228 P CA -0.493 62.542 63.100 -0.109 0.000 0.788 228 P CB 1.087 32.604 31.700 -0.305 0.000 0.949 229 K N 0.146 120.477 120.400 -0.116 0.000 2.482 229 K HA 0.206 4.527 4.320 0.000 0.000 0.257 229 K C 0.116 176.771 176.600 0.093 0.000 0.969 229 K CA -0.515 55.831 56.287 0.099 0.000 0.842 229 K CB 1.260 33.823 32.500 0.106 0.000 1.359 229 K HN 0.314 nan 8.250 nan 0.000 0.441 230 D N 0.366 121.010 120.400 0.406 0.000 2.336 230 D HA -0.053 4.587 4.640 0.000 0.000 0.229 230 D C -0.213 176.396 176.300 0.515 0.000 1.061 230 D CA 0.389 54.708 54.000 0.531 0.000 0.875 230 D CB 0.246 41.420 40.800 0.625 0.000 0.904 230 D HN 0.479 nan 8.370 nan 0.000 0.525 231 E N -0.268 120.155 120.200 0.371 0.000 2.356 231 E HA 0.249 4.600 4.350 0.000 0.000 0.275 231 E C -1.004 175.680 176.600 0.140 0.000 0.904 231 E CA -0.920 55.705 56.400 0.374 0.000 0.757 231 E CB 0.982 30.892 29.700 0.350 0.000 1.232 231 E HN -0.175 nan 8.360 nan 0.000 0.442 232 N N 3.630 122.367 118.700 0.061 0.000 2.518 232 N HA 0.269 5.009 4.740 0.000 0.000 0.266 232 N C -2.197 173.305 175.510 -0.014 0.000 1.196 232 N CA -0.749 52.305 53.050 0.007 0.000 0.947 232 N CB 0.505 38.982 38.487 -0.016 0.000 1.098 232 N HN 0.419 nan 8.380 nan 0.000 0.450 233 P HA 0.423 nan 4.420 nan 0.000 0.280 233 P C -2.641 174.665 177.300 0.009 0.000 1.272 233 P CA -1.280 61.820 63.100 0.001 0.000 0.819 233 P CB 0.267 31.966 31.700 -0.002 0.000 1.122 234 P HA 0.174 nan 4.420 nan 0.000 0.275 234 P C -0.163 177.146 177.300 0.015 0.000 1.266 234 P CA -0.244 62.857 63.100 0.001 0.000 0.793 234 P CB 0.621 32.311 31.700 -0.017 0.000 1.074 235 L N 0.219 121.456 121.223 0.023 0.000 2.416 235 L HA 0.162 4.502 4.340 0.000 0.000 0.272 235 L C 0.163 177.046 176.870 0.021 0.000 1.161 235 L CA -0.146 54.709 54.840 0.025 0.000 0.845 235 L CB 0.174 42.253 42.059 0.033 0.000 1.119 235 L HN 0.331 nan 8.230 nan 0.000 0.464 236 c N 5.328 123.939 118.600 0.019 0.000 2.271 236 c HA 0.549 5.119 4.570 0.000 0.000 0.323 236 c C 0.249 174.349 174.090 0.017 0.000 1.245 236 c CA -0.691 55.649 56.329 0.018 0.000 1.548 236 c CB 0.237 42.756 42.510 0.016 0.000 2.214 236 c HN 0.582 nan 8.230 nan 0.000 0.477 237 L N 2.738 123.971 121.223 0.018 0.000 2.322 237 L HA 0.283 4.623 4.340 0.000 0.000 0.281 237 L C 0.061 176.940 176.870 0.015 0.000 1.014 237 L CA 0.063 54.913 54.840 0.017 0.000 0.815 237 L CB 1.479 43.550 42.059 0.020 0.000 1.247 237 L HN 0.621 nan 8.230 nan 0.000 0.421 238 D N 1.963 122.371 120.400 0.013 0.000 2.533 238 D HA 0.237 4.877 4.640 0.000 0.000 0.236 238 D C 0.540 176.847 176.300 0.012 0.000 1.137 238 D CA 0.585 54.592 54.000 0.011 0.000 0.867 238 D CB 0.948 41.755 40.800 0.010 0.000 1.170 238 D HN 0.735 nan 8.370 nan 0.000 0.474 239 E N 0.000 120.207 120.200 0.011 0.000 2.725 239 E HA 0.000 4.350 4.350 0.000 0.000 0.291 239 E CA 0.000 56.407 56.400 0.011 0.000 0.976 239 E CB 0.000 29.706 29.700 0.011 0.000 0.812 239 E HN 0.000 nan 8.360 nan 0.000 0.440