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 1lg2_1_A DATA FIRST_RESID 22 DATA SEQUENCE AKLVcYFTNW AQYRQGEARF LPKDLDPSLc THLIYAFAGM TNHQLSTTEW DATA SEQUENCE NDETLYQEFN GLKKMNPKLK TLLAIGGWNF GTQKFTDMVA TANNRQTFVN DATA SEQUENCE SAIRFLRKYS FDGLDLDWEY PGSQGSPAVD KERFTTLVQD LANAFQQEAQ DATA SEQUENCE TSGKERLLLS AAVPAGQTYV DAGYEVDKIA QNLDFVNLMA YDFHGSWEKV DATA SEQUENCE TGHNSPLYKR XXXXXXAASL NVDAAVQQWL QKGTPASKLI LGMPTYGRSF DATA SEQUENCE TLASSSDTRV GAPATGSGTP GPFTKEGGML AYYEVcSWKG ATKQRIQDQK DATA SEQUENCE VPYIFRDNQW VGFDDVESFK TKVSYLKQKG LGGAMVWALD LDDFAGFScN DATA SEQUENCE QGRYPLIQTL RQELS 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 22 A HA 0.000 nan 4.320 nan 0.000 0.244 22 A C 0.000 177.555 177.584 -0.049 0.000 1.274 22 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 22 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 23 K N 0.414 120.758 120.400 -0.093 0.000 2.118 23 K HA 0.634 4.999 4.320 0.075 0.000 0.267 23 K C -1.154 175.385 176.600 -0.102 0.000 0.991 23 K CA -0.689 55.520 56.287 -0.131 0.000 0.916 23 K CB 1.748 34.034 32.500 -0.357 0.000 1.041 23 K HN 0.475 nan 8.250 nan 0.000 0.455 24 L N 3.441 124.631 121.223 -0.055 0.000 2.417 24 L HA 0.258 4.643 4.340 0.075 0.000 0.259 24 L C -1.417 175.440 176.870 -0.022 0.000 1.023 24 L CA -0.591 54.227 54.840 -0.036 0.000 0.901 24 L CB 1.402 43.450 42.059 -0.019 0.000 1.227 24 L HN 0.287 nan 8.230 nan 0.000 0.454 25 V N 3.936 123.819 119.914 -0.052 0.000 2.406 25 V HA 0.368 4.533 4.120 0.075 0.000 0.272 25 V C -0.079 176.026 176.094 0.018 0.000 1.043 25 V CA -0.265 62.013 62.300 -0.036 0.000 0.915 25 V CB 0.912 32.687 31.823 -0.079 0.000 0.988 25 V HN 0.820 nan 8.190 nan 0.000 0.466 26 c N 5.301 123.904 118.600 0.005 0.000 2.408 26 c HA 0.591 5.205 4.570 0.075 0.000 0.321 26 c C -0.294 173.806 174.090 0.017 0.000 1.245 26 c CA -1.243 55.113 56.329 0.046 0.000 1.523 26 c CB 0.509 43.035 42.510 0.027 0.000 2.178 26 c HN 0.748 nan 8.230 nan 0.000 0.488 27 Y N 1.682 122.028 120.300 0.075 0.000 2.308 27 Y HA 0.500 5.092 4.550 0.070 0.000 0.329 27 Y C 0.024 175.769 175.900 -0.258 0.000 1.111 27 Y CA -0.097 57.990 58.100 -0.022 0.000 1.179 27 Y CB 0.701 39.171 38.460 0.016 0.000 1.201 27 Y HN 0.703 nan 8.280 nan 0.000 0.483 28 F N 3.102 122.905 119.950 -0.245 0.000 2.480 28 F HA 0.636 5.198 4.527 0.058 0.000 0.329 28 F C -0.404 174.923 175.800 -0.787 0.000 1.091 28 F CA -0.649 57.066 58.000 -0.476 0.000 0.972 28 F CB 1.380 40.264 39.000 -0.194 0.000 1.150 28 F HN 0.457 nan 8.300 nan 0.000 0.467 29 T N 1.812 115.262 114.554 -1.841 0.000 2.807 29 T HA 0.245 4.640 4.350 0.075 0.000 0.279 29 T C 0.103 173.668 174.700 -1.893 0.000 0.993 29 T CA -0.862 60.106 62.100 -1.887 0.000 0.970 29 T CB 1.204 68.644 68.868 -2.381 0.000 0.950 29 T HN 0.666 nan 8.240 nan 0.000 0.441 30 N N 1.092 119.132 118.700 -1.101 0.000 2.449 30 N HA 0.035 4.820 4.740 0.075 0.000 0.191 30 N C 0.652 176.029 175.510 -0.222 0.000 1.161 30 N CA -0.451 52.284 53.050 -0.526 0.000 0.863 30 N CB -0.468 37.991 38.487 -0.047 0.000 0.980 30 N HN 0.971 nan 8.380 nan 0.000 0.458 31 W N -2.531 118.622 121.300 -0.245 0.000 2.998 31 W HA 0.650 5.342 4.660 0.053 0.000 0.336 31 W C 1.317 177.761 176.519 -0.126 0.000 1.112 31 W CA -0.207 57.107 57.345 -0.051 0.000 1.682 31 W CB -0.158 29.403 29.460 0.169 0.000 1.065 31 W HN 0.057 nan 8.180 nan 0.000 0.570 32 A N 1.976 124.427 122.820 -0.614 0.000 2.121 32 A HA -0.223 4.142 4.320 0.075 0.000 0.218 32 A C 2.103 179.569 177.584 -0.197 0.000 1.154 32 A CA 1.663 53.458 52.037 -0.402 0.000 0.679 32 A CB -0.733 17.875 19.000 -0.653 0.000 0.795 32 A HN 0.642 nan 8.150 nan 0.000 0.458 33 Q N -1.688 117.910 119.800 -0.338 0.000 2.437 33 Q HA -0.125 4.259 4.340 0.075 0.000 0.210 33 Q C 0.949 176.832 176.000 -0.195 0.000 0.972 33 Q CA 1.515 57.145 55.803 -0.287 0.000 0.903 33 Q CB -0.589 27.897 28.738 -0.420 0.000 0.967 33 Q HN 0.817 nan 8.270 nan 0.000 0.486 34 Y N 0.509 120.900 120.300 0.151 0.000 2.458 34 Y HA 0.281 4.862 4.550 0.052 0.000 0.256 34 Y C 0.605 176.614 175.900 0.181 0.000 1.159 34 Y CA -0.962 57.245 58.100 0.179 0.000 1.261 34 Y CB 0.533 39.118 38.460 0.207 0.000 1.119 34 Y HN -0.066 nan 8.280 nan 0.000 0.524 35 R N 1.698 122.370 120.500 0.285 0.000 2.594 35 R HA 0.218 4.603 4.340 0.075 0.000 0.272 35 R C 0.447 176.919 176.300 0.287 0.000 1.074 35 R CA 0.104 56.383 56.100 0.299 0.000 1.105 35 R CB 0.289 30.767 30.300 0.296 0.000 1.008 35 R HN 0.257 nan 8.270 nan 0.000 0.472 36 Q N 1.107 121.106 119.800 0.333 0.000 2.373 36 Q HA 0.410 4.795 4.340 0.075 0.000 0.255 36 Q C 1.056 177.272 176.000 0.360 0.000 0.980 36 Q CA 0.079 56.065 55.803 0.305 0.000 0.882 36 Q CB 0.299 29.179 28.738 0.238 0.000 1.249 36 Q HN 0.846 nan 8.270 nan 0.000 0.438 37 G N 0.272 109.217 108.800 0.242 0.000 2.634 37 G HA2 -0.216 3.789 3.960 0.075 0.000 0.309 37 G HA3 -0.216 3.789 3.960 0.075 0.000 0.309 37 G C 1.259 176.196 174.900 0.062 0.000 1.265 37 G CA 1.877 47.084 45.100 0.179 0.000 0.998 37 G HN 2.065 nan 8.290 nan 0.000 0.551 38 E N -0.062 120.099 120.200 -0.066 0.000 2.401 38 E HA 0.314 4.709 4.350 0.075 0.000 0.199 38 E C 2.663 179.062 176.600 -0.334 0.000 1.023 38 E CA 2.189 58.448 56.400 -0.235 0.000 0.859 38 E CB -0.491 28.996 29.700 -0.355 0.000 0.780 38 E HN 1.927 nan 8.360 nan 0.000 0.523 39 A N -0.048 122.582 122.820 -0.316 0.000 2.178 39 A HA 0.211 4.575 4.320 0.075 0.000 0.211 39 A C 1.674 179.393 177.584 0.225 0.000 1.157 39 A CA 0.268 52.200 52.037 -0.174 0.000 0.780 39 A CB -0.087 18.813 19.000 -0.167 0.000 0.828 39 A HN 0.360 nan 8.150 nan 0.000 0.476 40 R N -0.500 120.110 120.500 0.183 0.000 2.522 40 R HA 0.244 4.629 4.340 0.075 0.000 0.284 40 R C -1.498 174.880 176.300 0.131 0.000 1.032 40 R CA 0.212 56.404 56.100 0.153 0.000 1.049 40 R CB 0.023 30.389 30.300 0.110 0.000 0.956 40 R HN 0.262 nan 8.270 nan 0.000 0.422 41 F N 5.800 125.643 119.950 -0.179 0.000 2.507 41 F HA 0.427 4.995 4.527 0.068 0.000 0.328 41 F C -1.308 174.364 175.800 -0.215 0.000 1.136 41 F CA -0.686 57.087 58.000 -0.378 0.000 0.930 41 F CB 1.017 39.584 39.000 -0.721 0.000 1.166 41 F HN 0.332 nan 8.300 nan 0.000 0.436 42 L N 6.840 127.843 121.223 -0.367 0.000 2.279 42 L HA 0.526 4.911 4.340 0.075 0.000 0.262 42 L C -1.804 174.996 176.870 -0.116 0.000 1.019 42 L CA -2.113 52.682 54.840 -0.075 0.000 0.823 42 L CB 2.163 44.166 42.059 -0.093 0.000 1.358 42 L HN 0.354 nan 8.230 nan 0.000 0.432 43 P HA -0.196 nan 4.420 nan 0.000 0.217 43 P C 0.935 178.170 177.300 -0.108 0.000 1.148 43 P CA 1.316 64.400 63.100 -0.028 0.000 0.828 43 P CB 0.058 31.744 31.700 -0.024 0.000 0.783 44 K N -0.813 119.506 120.400 -0.135 0.000 2.280 44 K HA -0.113 4.252 4.320 0.075 0.000 0.202 44 K C 0.856 177.351 176.600 -0.175 0.000 1.047 44 K CA 1.407 57.617 56.287 -0.128 0.000 0.942 44 K CB -0.613 31.827 32.500 -0.100 0.000 0.739 44 K HN 0.116 nan 8.250 nan 0.000 0.457 45 D N 1.119 121.296 120.400 -0.372 0.000 2.349 45 D HA 0.074 4.758 4.640 0.075 0.000 0.224 45 D C 0.300 176.489 176.300 -0.184 0.000 1.029 45 D CA 0.292 54.013 54.000 -0.465 0.000 0.879 45 D CB 0.140 40.262 40.800 -1.129 0.000 0.906 45 D HN 0.230 nan 8.370 nan 0.000 0.528 46 L N 1.147 122.343 121.223 -0.044 0.000 2.350 46 L HA 0.142 4.527 4.340 0.075 0.000 0.275 46 L C 0.592 177.517 176.870 0.092 0.000 1.099 46 L CA -0.454 54.489 54.840 0.173 0.000 0.808 46 L CB 1.081 43.197 42.059 0.095 0.000 1.149 46 L HN -0.239 nan 8.230 nan 0.000 0.442 47 D N 5.087 125.525 120.400 0.064 0.000 2.428 47 D HA 0.149 4.834 4.640 0.075 0.000 0.221 47 D C -1.467 174.781 176.300 -0.087 0.000 1.123 47 D CA -2.031 51.967 54.000 -0.003 0.000 0.869 47 D CB 1.392 42.167 40.800 -0.042 0.000 1.032 47 D HN 0.238 nan 8.370 nan 0.000 0.506 48 P HA -0.147 nan 4.420 nan 0.000 0.220 48 P C 0.808 178.038 177.300 -0.116 0.000 1.144 48 P CA 0.787 63.813 63.100 -0.123 0.000 0.800 48 P CB 0.234 31.862 31.700 -0.120 0.000 0.772 49 S N -2.327 113.318 115.700 -0.090 0.000 2.540 49 S HA 0.084 4.599 4.470 0.075 0.000 0.218 49 S C 1.635 176.186 174.600 -0.081 0.000 0.977 49 S CA -0.415 57.738 58.200 -0.079 0.000 0.918 49 S CB -0.880 62.287 63.200 -0.056 0.000 0.806 49 S HN -0.049 nan 8.310 nan 0.000 0.496 50 L N 2.074 123.231 121.223 -0.111 0.000 2.005 50 L HA 0.239 4.624 4.340 0.075 0.000 0.207 50 L C 0.682 177.490 176.870 -0.103 0.000 1.072 50 L CA 1.244 56.005 54.840 -0.131 0.000 0.744 50 L CB -0.642 41.257 42.059 -0.267 0.000 0.895 50 L HN 0.486 nan 8.230 nan 0.000 0.433 51 c N -1.706 116.830 118.600 -0.106 0.000 2.486 51 c HA 0.507 5.122 4.570 0.075 0.000 0.348 51 c C 1.925 175.976 174.090 -0.064 0.000 1.203 51 c CA -0.015 56.273 56.329 -0.068 0.000 1.911 51 c CB 1.294 43.770 42.510 -0.056 0.000 2.340 51 c HN 0.576 nan 8.230 nan 0.000 0.511 52 T N -2.558 111.983 114.554 -0.020 0.000 3.044 52 T HA 0.084 4.478 4.350 0.075 0.000 0.255 52 T C 0.426 175.031 174.700 -0.158 0.000 1.073 52 T CA 1.014 63.088 62.100 -0.043 0.000 1.125 52 T CB -0.135 68.776 68.868 0.071 0.000 0.908 52 T HN 0.782 nan 8.240 nan 0.000 0.480 53 H N 0.100 119.110 119.070 -0.099 0.000 2.759 53 H HA 0.534 5.134 4.556 0.073 0.000 0.354 53 H C -1.285 174.019 175.328 -0.040 0.000 1.074 53 H CA -0.844 55.165 56.048 -0.065 0.000 1.226 53 H CB 2.089 31.798 29.762 -0.087 0.000 1.648 53 H HN 0.132 nan 8.280 nan 0.000 0.529 54 L N 4.734 126.011 121.223 0.091 0.000 2.333 54 L HA 0.467 4.852 4.340 0.075 0.000 0.280 54 L C -0.277 176.800 176.870 0.345 0.000 1.004 54 L CA -0.566 54.356 54.840 0.137 0.000 0.820 54 L CB 1.830 43.846 42.059 -0.070 0.000 1.247 54 L HN 0.414 nan 8.230 nan 0.000 0.416 55 I N 2.925 123.637 120.570 0.238 0.000 2.378 55 I HA 0.219 4.433 4.170 0.075 0.000 0.291 55 I C -0.831 175.459 176.117 0.289 0.000 0.992 55 I CA -0.680 60.740 61.300 0.199 0.000 1.154 55 I CB 1.644 39.497 38.000 -0.245 0.000 1.315 55 I HN 0.486 nan 8.210 nan 0.000 0.448 56 Y N 6.114 126.476 120.300 0.104 0.000 2.452 56 Y HA 0.523 5.110 4.550 0.061 0.000 0.348 56 Y C 0.199 176.099 175.900 -0.001 0.000 0.985 56 Y CA -0.446 57.595 58.100 -0.099 0.000 1.214 56 Y CB 0.754 39.018 38.460 -0.326 0.000 1.136 56 Y HN 0.643 nan 8.280 nan 0.000 0.523 57 A N 7.115 129.833 122.820 -0.170 0.000 2.303 57 A HA 0.740 5.105 4.320 0.075 0.000 0.320 57 A C -1.606 175.843 177.584 -0.226 0.000 1.192 57 A CA -0.396 51.363 52.037 -0.464 0.000 0.821 57 A CB 0.316 18.599 19.000 -1.196 0.000 1.188 57 A HN 0.741 nan 8.150 nan 0.000 0.492 58 F N 0.669 120.868 119.950 0.415 0.000 2.613 58 F HA 0.695 5.258 4.527 0.060 0.000 0.314 58 F C 0.579 176.551 175.800 0.288 0.000 1.075 58 F CA -0.513 57.696 58.000 0.349 0.000 0.945 58 F CB 2.324 41.491 39.000 0.278 0.000 1.310 58 F HN 0.738 nan 8.300 nan 0.000 0.467 59 A N 0.514 123.554 122.820 0.367 0.000 2.281 59 A HA 0.874 5.238 4.320 0.075 0.000 0.329 59 A C -0.028 177.528 177.584 -0.047 0.000 1.122 59 A CA 0.038 52.166 52.037 0.153 0.000 0.850 59 A CB 0.798 19.788 19.000 -0.017 0.000 1.207 59 A HN 0.927 nan 8.150 nan 0.000 0.495 60 G N -0.797 107.956 108.800 -0.080 0.000 3.119 60 G HA2 0.614 4.619 3.960 0.075 0.000 0.206 60 G HA3 0.614 4.619 3.960 0.075 0.000 0.206 60 G C -0.771 174.048 174.900 -0.135 0.000 1.313 60 G CA -0.576 44.424 45.100 -0.166 0.000 1.010 60 G HN 0.781 nan 8.290 nan 0.000 0.578 61 M N 0.173 119.804 119.600 0.052 0.000 2.371 61 M HA 0.495 5.020 4.480 0.075 0.000 0.287 61 M C -1.745 174.583 176.300 0.047 0.000 1.149 61 M CA -0.380 54.947 55.300 0.045 0.000 0.929 61 M CB 2.381 34.991 32.600 0.016 0.000 1.683 61 M HN 0.477 nan 8.290 nan 0.000 0.470 62 T N 3.335 117.904 114.554 0.025 0.000 2.937 62 T HA 0.375 4.769 4.350 0.075 0.000 0.297 62 T C -0.277 174.395 174.700 -0.047 0.000 0.991 62 T CA -0.490 61.604 62.100 -0.010 0.000 0.990 62 T CB 0.958 69.840 68.868 0.023 0.000 0.991 62 T HN 0.843 nan 8.240 nan 0.000 0.440 63 N N 2.817 121.421 118.700 -0.160 0.000 2.716 63 N HA -0.200 4.585 4.740 0.075 0.000 0.250 63 N C 0.175 175.540 175.510 -0.241 0.000 1.033 63 N CA 1.386 54.257 53.050 -0.298 0.000 0.727 63 N CB -1.555 36.851 38.487 -0.136 0.000 0.950 63 N HN 1.127 nan 8.380 nan 0.000 0.541 64 H N -3.463 115.625 119.070 0.030 0.000 3.211 64 H HA -0.223 4.378 4.556 0.076 0.000 0.240 64 H C -0.141 175.308 175.328 0.200 0.000 1.148 64 H CA 1.358 57.452 56.048 0.077 0.000 1.160 64 H CB -1.251 28.551 29.762 0.067 0.000 1.232 64 H HN 0.546 nan 8.280 nan 0.000 0.321 65 Q N 0.662 120.589 119.800 0.210 0.000 2.337 65 Q HA 0.426 4.810 4.340 0.075 0.000 0.266 65 Q C -0.385 175.661 176.000 0.076 0.000 1.023 65 Q CA -1.280 54.615 55.803 0.153 0.000 0.829 65 Q CB 2.562 31.361 28.738 0.102 0.000 1.306 65 Q HN 0.095 nan 8.270 nan 0.000 0.449 66 L N 2.562 123.744 121.223 -0.070 0.000 2.559 66 L HA 0.084 4.469 4.340 0.075 0.000 0.282 66 L C -0.463 176.176 176.870 -0.385 0.000 1.232 66 L CA 1.186 55.845 54.840 -0.302 0.000 0.885 66 L CB 0.339 42.018 42.059 -0.634 0.000 1.131 66 L HN 0.824 nan 8.230 nan 0.000 0.498 67 S N 1.200 116.703 115.700 -0.329 0.000 2.596 67 S HA 0.684 5.199 4.470 0.075 0.000 0.270 67 S C -0.359 174.274 174.600 0.055 0.000 1.155 67 S CA -0.366 57.806 58.200 -0.046 0.000 0.827 67 S CB 1.036 64.285 63.200 0.083 0.000 1.130 67 S HN 0.888 nan 8.310 nan 0.000 0.467 68 T N -0.863 113.850 114.554 0.266 0.000 2.813 68 T HA 0.479 4.873 4.350 0.075 0.000 0.297 68 T C 1.202 176.012 174.700 0.183 0.000 1.036 68 T CA 0.363 62.609 62.100 0.243 0.000 1.044 68 T CB 0.635 69.587 68.868 0.140 0.000 0.993 68 T HN 1.206 nan 8.240 nan 0.000 0.535 69 T N -2.773 111.906 114.554 0.209 0.000 2.955 69 T HA 0.278 4.673 4.350 0.075 0.000 0.251 69 T C 0.220 175.065 174.700 0.240 0.000 1.002 69 T CA -0.332 61.902 62.100 0.223 0.000 0.970 69 T CB 0.294 69.324 68.868 0.270 0.000 1.091 69 T HN 0.556 nan 8.240 nan 0.000 0.495 70 E N 1.102 121.436 120.200 0.224 0.000 2.227 70 E HA 0.234 4.628 4.350 0.075 0.000 0.268 70 E C 0.579 177.273 176.600 0.156 0.000 0.907 70 E CA -0.909 55.642 56.400 0.253 0.000 0.786 70 E CB 1.137 30.983 29.700 0.243 0.000 1.191 70 E HN 0.427 nan 8.360 nan 0.000 0.411 71 W N 4.096 125.477 121.300 0.136 0.000 2.331 71 W HA -0.178 4.514 4.660 0.054 0.000 0.291 71 W C 0.556 177.104 176.519 0.048 0.000 1.214 71 W CA 1.446 58.843 57.345 0.086 0.000 1.228 71 W CB -0.566 28.949 29.460 0.092 0.000 1.135 71 W HN 0.396 nan 8.180 nan 0.000 0.537 72 N N 0.597 118.670 118.700 -1.045 0.000 2.251 72 N HA -0.056 4.728 4.740 0.075 0.000 0.217 72 N C 0.582 175.745 175.510 -0.579 0.000 1.124 72 N CA 0.282 52.709 53.050 -1.040 0.000 0.843 72 N CB -0.740 36.740 38.487 -1.677 0.000 1.024 72 N HN -0.077 nan 8.380 nan 0.000 0.501 73 D N 1.736 121.857 120.400 -0.465 0.000 2.133 73 D HA -0.172 4.512 4.640 0.075 0.000 0.195 73 D C 1.144 176.832 176.300 -1.020 0.000 0.997 73 D CA 1.325 54.942 54.000 -0.637 0.000 0.840 73 D CB 0.116 40.517 40.800 -0.666 0.000 0.947 73 D HN 0.402 nan 8.370 nan 0.000 0.452 74 E N -0.404 119.324 120.200 -0.786 0.000 2.160 74 E HA -0.121 4.273 4.350 0.075 0.000 0.195 74 E C 2.049 178.455 176.600 -0.324 0.000 0.991 74 E CA 1.274 57.299 56.400 -0.625 0.000 0.810 74 E CB -0.155 29.361 29.700 -0.306 0.000 0.742 74 E HN 0.193 nan 8.360 nan 0.000 0.466 75 T N 0.326 114.709 114.554 -0.286 0.000 2.851 75 T HA 0.034 4.429 4.350 0.075 0.000 0.262 75 T C 1.779 176.401 174.700 -0.131 0.000 1.043 75 T CA 0.520 62.519 62.100 -0.168 0.000 1.140 75 T CB -0.079 68.682 68.868 -0.178 0.000 0.872 75 T HN 0.069 nan 8.240 nan 0.000 0.446 76 L N -0.192 120.929 121.223 -0.170 0.000 2.083 76 L HA -0.081 4.304 4.340 0.075 0.000 0.209 76 L C 2.354 179.269 176.870 0.075 0.000 1.083 76 L CA 1.530 56.360 54.840 -0.017 0.000 0.752 76 L CB -0.756 41.358 42.059 0.093 0.000 0.899 76 L HN 0.400 nan 8.230 nan 0.000 0.433 77 Y N 0.094 120.280 120.300 -0.190 0.000 2.128 77 Y HA -0.381 4.259 4.550 0.149 0.000 0.284 77 Y C 2.982 178.769 175.900 -0.188 0.000 1.154 77 Y CA 1.007 58.934 58.100 -0.289 0.000 1.149 77 Y CB -0.122 38.107 38.460 -0.384 0.000 0.976 77 Y HN 0.227 nan 8.280 nan 0.000 0.505 78 Q N 1.057 120.882 119.800 0.041 0.000 2.084 78 Q HA -0.204 4.180 4.340 0.075 0.000 0.202 78 Q C 1.612 177.597 176.000 -0.025 0.000 0.978 78 Q CA 2.022 57.821 55.803 -0.007 0.000 0.844 78 Q CB -0.193 28.544 28.738 -0.002 0.000 0.898 78 Q HN 0.496 nan 8.270 nan 0.000 0.426 79 E N -0.890 119.309 120.200 -0.003 0.000 2.107 79 E HA -0.135 4.259 4.350 0.075 0.000 0.191 79 E C 1.692 178.285 176.600 -0.011 0.000 0.982 79 E CA 0.803 57.193 56.400 -0.016 0.000 0.809 79 E CB -0.274 29.419 29.700 -0.012 0.000 0.756 79 E HN 0.339 nan 8.360 nan 0.000 0.459 80 F N 2.425 122.289 119.950 -0.143 0.000 2.031 80 F HA -0.181 4.401 4.527 0.092 0.000 0.295 80 F C 1.722 177.408 175.800 -0.190 0.000 1.133 80 F CA 1.906 59.801 58.000 -0.176 0.000 1.188 80 F CB -0.320 38.618 39.000 -0.103 0.000 0.974 80 F HN -0.108 nan 8.300 nan 0.000 0.473 81 N N -0.570 118.058 118.700 -0.120 0.000 2.381 81 N HA -0.070 4.714 4.740 0.075 0.000 0.182 81 N C 1.946 177.330 175.510 -0.210 0.000 1.025 81 N CA 0.581 53.474 53.050 -0.261 0.000 0.888 81 N CB -0.464 37.804 38.487 -0.366 0.000 0.965 81 N HN 0.435 nan 8.380 nan 0.000 0.438 82 G N 1.136 109.843 108.800 -0.155 0.000 2.470 82 G HA2 -0.173 3.832 3.960 0.075 0.000 0.220 82 G HA3 -0.173 3.832 3.960 0.075 0.000 0.220 82 G C 1.358 176.174 174.900 -0.140 0.000 1.121 82 G CA 0.252 45.276 45.100 -0.126 0.000 0.766 82 G HN 0.206 nan 8.290 nan 0.000 0.553 83 L N -0.250 120.862 121.223 -0.184 0.000 2.261 83 L HA -0.068 4.317 4.340 0.075 0.000 0.216 83 L C 2.697 179.464 176.870 -0.172 0.000 1.114 83 L CA 0.951 55.679 54.840 -0.187 0.000 0.777 83 L CB -0.229 41.675 42.059 -0.258 0.000 0.910 83 L HN 0.222 nan 8.230 nan 0.000 0.440 84 K N 0.161 120.453 120.400 -0.180 0.000 2.442 84 K HA -0.131 4.234 4.320 0.075 0.000 0.198 84 K C 1.885 178.416 176.600 -0.116 0.000 1.042 84 K CA 0.764 56.959 56.287 -0.152 0.000 0.958 84 K CB 0.043 32.451 32.500 -0.153 0.000 0.766 84 K HN 0.334 nan 8.250 nan 0.000 0.474 85 K N 0.170 120.506 120.400 -0.107 0.000 2.217 85 K HA 0.008 4.372 4.320 0.075 0.000 0.202 85 K C 1.844 178.397 176.600 -0.077 0.000 1.051 85 K CA 0.993 57.229 56.287 -0.084 0.000 0.952 85 K CB 0.083 32.537 32.500 -0.076 0.000 0.736 85 K HN 0.121 nan 8.250 nan 0.000 0.453 86 M N 0.035 119.584 119.600 -0.085 0.000 2.435 86 M HA -0.032 4.493 4.480 0.075 0.000 0.265 86 M C 0.279 176.533 176.300 -0.077 0.000 1.104 86 M CA 0.603 55.857 55.300 -0.075 0.000 1.140 86 M CB 0.273 32.826 32.600 -0.078 0.000 1.372 86 M HN -0.056 nan 8.290 nan 0.000 0.456 87 N N 0.351 118.995 118.700 -0.093 0.000 2.648 87 N HA 0.204 4.989 4.740 0.075 0.000 0.261 87 N C -2.256 173.194 175.510 -0.100 0.000 1.138 87 N CA -1.817 51.177 53.050 -0.093 0.000 0.804 87 N CB 1.288 39.713 38.487 -0.104 0.000 1.237 87 N HN -0.176 nan 8.380 nan 0.000 0.532 88 P HA -0.141 nan 4.420 nan 0.000 0.223 88 P C 0.564 177.811 177.300 -0.088 0.000 1.144 88 P CA 0.942 63.993 63.100 -0.082 0.000 0.783 88 P CB 0.512 32.174 31.700 -0.064 0.000 0.771 89 K N -0.590 119.755 120.400 -0.092 0.000 2.243 89 K HA 0.044 4.409 4.320 0.075 0.000 0.201 89 K C 1.177 177.689 176.600 -0.146 0.000 1.051 89 K CA -0.307 55.919 56.287 -0.101 0.000 0.970 89 K CB -0.938 31.510 32.500 -0.086 0.000 0.755 89 K HN 0.199 nan 8.250 nan 0.000 0.465 90 L N 2.422 123.552 121.223 -0.155 0.000 2.525 90 L HA -0.047 4.338 4.340 0.075 0.000 0.278 90 L C -0.272 176.466 176.870 -0.220 0.000 1.218 90 L CA 0.835 55.556 54.840 -0.200 0.000 0.878 90 L CB 0.325 42.270 42.059 -0.189 0.000 1.127 90 L HN -0.122 nan 8.230 nan 0.000 0.492 91 K N 3.173 123.395 120.400 -0.297 0.000 2.316 91 K HA 0.611 4.976 4.320 0.075 0.000 0.251 91 K C -0.596 175.943 176.600 -0.102 0.000 0.934 91 K CA -0.460 55.687 56.287 -0.234 0.000 0.802 91 K CB 1.924 34.181 32.500 -0.404 0.000 1.171 91 K HN 0.797 nan 8.250 nan 0.000 0.426 92 T N -0.613 113.967 114.554 0.042 0.000 2.907 92 T HA 0.796 5.191 4.350 0.075 0.000 0.292 92 T C -0.524 174.416 174.700 0.399 0.000 1.043 92 T CA -0.830 61.404 62.100 0.224 0.000 1.003 92 T CB 1.148 70.135 68.868 0.199 0.000 1.084 92 T HN 0.215 nan 8.240 nan 0.000 0.483 93 L N 1.362 122.874 121.223 0.481 0.000 2.376 93 L HA 0.708 5.093 4.340 0.075 0.000 0.258 93 L C -1.202 175.760 176.870 0.153 0.000 1.013 93 L CA -0.995 54.045 54.840 0.332 0.000 0.822 93 L CB 2.084 44.299 42.059 0.260 0.000 1.388 93 L HN 0.717 nan 8.230 nan 0.000 0.413 94 L N 1.907 122.975 121.223 -0.258 0.000 2.287 94 L HA 0.871 5.256 4.340 0.075 0.000 0.287 94 L C -0.249 176.590 176.870 -0.052 0.000 1.022 94 L CA -0.330 54.203 54.840 -0.511 0.000 0.814 94 L CB 1.104 42.453 42.059 -1.184 0.000 1.217 94 L HN 0.694 nan 8.230 nan 0.000 0.420 95 A N 6.346 129.262 122.820 0.159 0.000 2.301 95 A HA 0.573 4.938 4.320 0.075 0.000 0.298 95 A C -0.510 177.309 177.584 0.391 0.000 1.185 95 A CA -0.469 51.782 52.037 0.357 0.000 0.830 95 A CB 0.331 19.675 19.000 0.574 0.000 1.112 95 A HN 0.826 nan 8.150 nan 0.000 0.508 96 I N 2.778 123.537 120.570 0.315 0.000 2.378 96 I HA 0.648 4.863 4.170 0.075 0.000 0.291 96 I C 0.590 176.767 176.117 0.100 0.000 0.992 96 I CA 1.063 62.456 61.300 0.156 0.000 1.154 96 I CB 1.210 39.288 38.000 0.129 0.000 1.315 96 I HN 1.141 nan 8.210 nan 0.000 0.448 97 G N 4.424 113.020 108.800 -0.339 0.000 2.390 97 G HA2 0.344 4.349 3.960 0.075 0.000 0.202 97 G HA3 0.344 4.349 3.960 0.075 0.000 0.202 97 G C 0.101 174.510 174.900 -0.817 0.000 1.210 97 G CA -0.135 44.687 45.100 -0.463 0.000 1.271 97 G HN 1.879 nan 8.290 nan 0.000 0.543 98 G N -2.033 106.277 108.800 -0.816 0.000 2.619 98 G HA2 0.137 4.141 3.960 0.075 0.000 0.686 98 G HA3 0.137 4.141 3.960 0.075 0.000 0.686 98 G C 0.663 175.354 174.900 -0.347 0.000 1.256 98 G CA 0.447 44.881 45.100 -1.110 0.000 0.826 98 G HN 1.835 nan 8.290 nan 0.000 0.619 99 W N 0.708 121.768 121.300 -0.399 0.000 2.332 99 W HA -0.164 4.539 4.660 0.072 0.000 0.321 99 W C 2.230 178.638 176.519 -0.185 0.000 1.219 99 W CA 2.139 59.316 57.345 -0.280 0.000 1.277 99 W CB -0.254 29.066 29.460 -0.234 0.000 1.161 99 W HN 0.774 nan 8.180 nan 0.000 0.476 100 N N -0.150 118.525 118.700 -0.042 0.000 2.272 100 N HA -0.240 4.544 4.740 0.075 0.000 0.185 100 N C 1.669 177.095 175.510 -0.139 0.000 1.014 100 N CA 1.323 54.303 53.050 -0.116 0.000 0.870 100 N CB -0.689 37.759 38.487 -0.065 0.000 0.975 100 N HN 0.026 nan 8.380 nan 0.000 0.433 101 F N 1.417 121.208 119.950 -0.266 0.000 2.216 101 F HA -0.004 4.564 4.527 0.068 0.000 0.300 101 F C 1.539 177.191 175.800 -0.245 0.000 1.085 101 F CA 1.206 59.065 58.000 -0.236 0.000 1.326 101 F CB -0.405 38.456 39.000 -0.232 0.000 1.027 101 F HN 0.067 nan 8.300 nan 0.000 0.497 102 G N -0.554 108.063 108.800 -0.305 0.000 2.681 102 G HA2 -0.260 3.745 3.960 0.075 0.000 0.220 102 G HA3 -0.260 3.745 3.960 0.075 0.000 0.220 102 G C 0.503 175.264 174.900 -0.232 0.000 1.353 102 G CA 0.380 45.253 45.100 -0.378 0.000 0.872 102 G HN 0.793 nan 8.290 nan 0.000 0.557 103 T N -3.709 110.722 114.554 -0.206 0.000 2.958 103 T HA 0.294 4.689 4.350 0.075 0.000 0.256 103 T C 1.820 176.413 174.700 -0.179 0.000 0.983 103 T CA 1.298 63.355 62.100 -0.070 0.000 0.924 103 T CB 0.426 69.414 68.868 0.201 0.000 1.136 103 T HN 0.745 nan 8.240 nan 0.000 0.506 104 Q N 2.295 121.954 119.800 -0.236 0.000 2.077 104 Q HA -0.076 4.308 4.340 0.075 0.000 0.206 104 Q C 2.080 177.928 176.000 -0.254 0.000 0.989 104 Q CA 1.986 57.662 55.803 -0.212 0.000 0.853 104 Q CB -0.375 28.232 28.738 -0.219 0.000 0.907 104 Q HN 0.602 nan 8.270 nan 0.000 0.418 105 K N -1.175 118.984 120.400 -0.401 0.000 2.148 105 K HA -0.098 4.267 4.320 0.075 0.000 0.204 105 K C 2.001 178.367 176.600 -0.390 0.000 1.050 105 K CA 1.179 57.242 56.287 -0.372 0.000 0.942 105 K CB -0.192 32.030 32.500 -0.464 0.000 0.724 105 K HN 0.222 nan 8.250 nan 0.000 0.446 106 F N 1.078 120.702 119.950 -0.544 0.000 2.113 106 F HA -0.188 4.388 4.527 0.082 0.000 0.297 106 F C 2.623 178.005 175.800 -0.696 0.000 1.103 106 F CA 1.157 58.613 58.000 -0.907 0.000 1.248 106 F CB -0.443 37.312 39.000 -2.075 0.000 0.999 106 F HN -0.016 nan 8.300 nan 0.000 0.475 107 T N -0.476 113.914 114.554 -0.274 0.000 2.652 107 T HA -0.206 4.189 4.350 0.075 0.000 0.267 107 T C 1.392 176.073 174.700 -0.031 0.000 1.039 107 T CA 1.787 63.881 62.100 -0.011 0.000 1.153 107 T CB -0.408 68.493 68.868 0.056 0.000 0.863 107 T HN 0.173 nan 8.240 nan 0.000 0.428 108 D N 0.759 121.120 120.400 -0.065 0.000 2.178 108 D HA -0.043 4.642 4.640 0.075 0.000 0.202 108 D C 2.017 178.251 176.300 -0.110 0.000 0.974 108 D CA 0.611 54.592 54.000 -0.033 0.000 0.841 108 D CB -0.337 40.483 40.800 0.033 0.000 0.953 108 D HN 0.244 nan 8.370 nan 0.000 0.478 109 M N 1.270 120.781 119.600 -0.149 0.000 2.132 109 M HA -0.103 4.421 4.480 0.075 0.000 0.263 109 M C 1.900 178.080 176.300 -0.201 0.000 1.065 109 M CA 1.201 56.341 55.300 -0.267 0.000 1.122 109 M CB -0.066 32.381 32.600 -0.254 0.000 1.365 109 M HN -0.010 nan 8.290 nan 0.000 0.411 110 V N -1.716 118.142 119.914 -0.093 0.000 3.573 110 V HA 0.212 4.377 4.120 0.075 0.000 0.270 110 V C 2.267 178.364 176.094 0.004 0.000 1.221 110 V CA 0.900 63.201 62.300 0.001 0.000 1.163 110 V CB -1.897 30.015 31.823 0.148 0.000 0.847 110 V HN 0.380 nan 8.190 nan 0.000 0.468 111 A N 1.592 124.394 122.820 -0.029 0.000 1.978 111 A HA 0.055 4.420 4.320 0.075 0.000 0.220 111 A C 1.530 179.099 177.584 -0.026 0.000 1.170 111 A CA 1.948 53.975 52.037 -0.016 0.000 0.636 111 A CB -0.630 18.355 19.000 -0.025 0.000 0.810 111 A HN 0.899 nan 8.150 nan 0.000 0.448 112 T N -6.428 108.093 114.554 -0.054 0.000 2.896 112 T HA 0.659 5.054 4.350 0.075 0.000 0.297 112 T C 0.777 175.456 174.700 -0.035 0.000 1.108 112 T CA -0.034 62.043 62.100 -0.039 0.000 1.004 112 T CB 1.583 70.425 68.868 -0.043 0.000 1.159 112 T HN 0.578 nan 8.240 nan 0.000 0.499 113 A N 1.465 124.276 122.820 -0.016 0.000 1.933 113 A HA -0.049 4.316 4.320 0.075 0.000 0.218 113 A C 2.151 179.733 177.584 -0.004 0.000 1.175 113 A CA 2.110 54.144 52.037 -0.005 0.000 0.628 113 A CB -1.390 17.611 19.000 0.001 0.000 0.814 113 A HN 0.925 nan 8.150 nan 0.000 0.444 114 N N 0.359 119.053 118.700 -0.010 0.000 2.084 114 N HA -0.155 4.629 4.740 0.075 0.000 0.190 114 N C 1.515 177.019 175.510 -0.011 0.000 1.030 114 N CA 2.170 55.219 53.050 -0.000 0.000 0.849 114 N CB -0.545 37.944 38.487 0.004 0.000 1.012 114 N HN 0.673 nan 8.380 nan 0.000 0.423 115 N N -0.481 118.170 118.700 -0.082 0.000 2.120 115 N HA -0.078 4.706 4.740 0.075 0.000 0.188 115 N C 1.711 177.188 175.510 -0.055 0.000 1.024 115 N CA 0.680 53.615 53.050 -0.191 0.000 0.852 115 N CB -0.038 38.138 38.487 -0.517 0.000 1.003 115 N HN 0.263 nan 8.380 nan 0.000 0.424 116 R N 0.807 121.296 120.500 -0.020 0.000 2.081 116 R HA -0.151 4.234 4.340 0.075 0.000 0.235 116 R C 2.255 178.634 176.300 0.131 0.000 1.131 116 R CA 1.179 57.322 56.100 0.073 0.000 0.960 116 R CB -0.214 30.113 30.300 0.045 0.000 0.856 116 R HN 0.177 nan 8.270 nan 0.000 0.436 117 Q N 0.106 119.951 119.800 0.075 0.000 2.124 117 Q HA -0.111 4.274 4.340 0.075 0.000 0.202 117 Q C 1.794 177.848 176.000 0.089 0.000 0.977 117 Q CA 2.015 57.861 55.803 0.071 0.000 0.850 117 Q CB -0.202 28.564 28.738 0.046 0.000 0.901 117 Q HN 0.201 nan 8.270 nan 0.000 0.429 118 T N 0.068 114.684 114.554 0.104 0.000 2.746 118 T HA -0.139 4.256 4.350 0.075 0.000 0.267 118 T C 1.260 176.052 174.700 0.154 0.000 1.039 118 T CA 1.329 63.504 62.100 0.125 0.000 1.142 118 T CB -0.469 68.494 68.868 0.158 0.000 0.866 118 T HN 0.372 nan 8.240 nan 0.000 0.444 119 F N 1.702 121.683 119.950 0.051 0.000 2.084 119 F HA -0.075 4.492 4.527 0.067 0.000 0.296 119 F C 2.263 178.100 175.800 0.060 0.000 1.111 119 F CA 0.739 58.769 58.000 0.051 0.000 1.224 119 F CB -0.698 38.323 39.000 0.034 0.000 0.991 119 F HN -0.109 nan 8.300 nan 0.000 0.471 120 V N 1.213 121.144 119.914 0.029 0.000 2.287 120 V HA -0.360 3.804 4.120 0.075 0.000 0.248 120 V C 2.221 178.289 176.094 -0.043 0.000 1.053 120 V CA 2.250 64.523 62.300 -0.044 0.000 1.027 120 V CB -0.885 30.968 31.823 0.050 0.000 0.646 120 V HN 0.391 nan 8.190 nan 0.000 0.447 121 N N 0.635 119.335 118.700 0.000 0.000 2.166 121 N HA -0.130 4.655 4.740 0.075 0.000 0.186 121 N C 2.143 177.653 175.510 0.000 0.000 1.019 121 N CA 1.798 54.860 53.050 0.021 0.000 0.856 121 N CB -0.446 38.063 38.487 0.037 0.000 0.993 121 N HN 0.668 nan 8.380 nan 0.000 0.426 122 S N 0.309 115.982 115.700 -0.046 0.000 2.402 122 S HA 0.077 4.592 4.470 0.075 0.000 0.229 122 S C 2.099 176.666 174.600 -0.056 0.000 1.021 122 S CA 0.849 59.033 58.200 -0.026 0.000 0.974 122 S CB -0.211 62.967 63.200 -0.036 0.000 0.800 122 S HN 0.309 nan 8.310 nan 0.000 0.484 123 A N 2.263 124.941 122.820 -0.235 0.000 1.855 123 A HA 0.129 4.494 4.320 0.075 0.000 0.215 123 A C 2.229 179.831 177.584 0.030 0.000 1.191 123 A CA 1.401 53.322 52.037 -0.192 0.000 0.613 123 A CB -0.864 17.941 19.000 -0.326 0.000 0.829 123 A HN 0.567 nan 8.150 nan 0.000 0.442 124 I N -0.858 119.748 120.570 0.060 0.000 2.127 124 I HA -0.281 3.934 4.170 0.075 0.000 0.241 124 I C 2.754 178.891 176.117 0.034 0.000 1.075 124 I CA 1.835 63.160 61.300 0.042 0.000 1.334 124 I CB -0.404 37.642 38.000 0.076 0.000 1.040 124 I HN 0.392 nan 8.210 nan 0.000 0.405 125 R N 0.791 121.321 120.500 0.051 0.000 2.083 125 R HA -0.238 4.146 4.340 0.075 0.000 0.237 125 R C 2.470 178.799 176.300 0.047 0.000 1.137 125 R CA 1.919 58.038 56.100 0.031 0.000 0.951 125 R CB -0.496 29.829 30.300 0.041 0.000 0.851 125 R HN 0.225 nan 8.270 nan 0.000 0.434 126 F N 1.256 121.199 119.950 -0.012 0.000 2.095 126 F HA -0.183 4.347 4.527 0.006 0.000 0.298 126 F C 2.046 177.918 175.800 0.119 0.000 1.104 126 F CA 1.590 59.637 58.000 0.078 0.000 1.232 126 F CB -0.096 38.960 39.000 0.094 0.000 0.987 126 F HN -0.002 nan 8.300 nan 0.000 0.475 127 L N -0.619 120.781 121.223 0.296 0.000 2.056 127 L HA -0.175 4.210 4.340 0.075 0.000 0.207 127 L C 2.624 179.559 176.870 0.108 0.000 1.078 127 L CA 0.817 55.803 54.840 0.243 0.000 0.749 127 L CB -0.665 41.452 42.059 0.096 0.000 0.901 127 L HN -0.004 nan 8.230 nan 0.000 0.433 128 R N 0.545 121.046 120.500 0.001 0.000 2.075 128 R HA -0.134 4.250 4.340 0.075 0.000 0.232 128 R C 2.156 178.377 176.300 -0.132 0.000 1.126 128 R CA 1.151 57.213 56.100 -0.062 0.000 0.963 128 R CB -0.552 29.707 30.300 -0.069 0.000 0.858 128 R HN 0.345 nan 8.270 nan 0.000 0.435 129 K N 0.009 120.271 120.400 -0.231 0.000 2.032 129 K HA -0.157 4.208 4.320 0.075 0.000 0.209 129 K C 1.255 177.539 176.600 -0.527 0.000 1.048 129 K CA 1.561 57.578 56.287 -0.451 0.000 0.927 129 K CB -0.081 31.987 32.500 -0.719 0.000 0.712 129 K HN 0.212 nan 8.250 nan 0.000 0.441 130 Y N 0.310 120.519 120.300 -0.151 0.000 2.461 130 Y HA 0.160 4.784 4.550 0.124 0.000 0.277 130 Y C 0.374 176.080 175.900 -0.323 0.000 1.182 130 Y CA -0.148 57.831 58.100 -0.201 0.000 1.276 130 Y CB 0.684 39.025 38.460 -0.199 0.000 1.087 130 Y HN -0.031 nan 8.280 nan 0.000 0.519 131 S N -0.039 115.581 115.700 -0.133 0.000 3.748 131 S HA -0.200 4.314 4.470 0.075 0.000 0.329 131 S C -0.438 174.022 174.600 -0.234 0.000 1.104 131 S CA -0.009 58.087 58.200 -0.174 0.000 0.954 131 S CB -2.064 61.023 63.200 -0.189 0.000 0.910 131 S HN 0.331 nan 8.310 nan 0.000 0.494 132 F N 1.532 121.458 119.950 -0.039 0.000 2.379 132 F HA 0.361 4.923 4.527 0.057 0.000 0.332 132 F C 1.535 177.316 175.800 -0.033 0.000 1.096 132 F CA -0.890 57.099 58.000 -0.019 0.000 1.105 132 F CB 0.651 39.637 39.000 -0.024 0.000 1.189 132 F HN 0.018 nan 8.300 nan 0.000 0.515 133 D N 1.322 121.838 120.400 0.192 0.000 2.349 133 D HA 0.211 4.896 4.640 0.075 0.000 0.215 133 D C 0.815 177.157 176.300 0.071 0.000 1.016 133 D CA 0.559 54.611 54.000 0.086 0.000 0.870 133 D CB 0.579 41.421 40.800 0.071 0.000 0.917 133 D HN 0.661 nan 8.370 nan 0.000 0.524 134 G N 0.239 109.108 108.800 0.115 0.000 2.441 134 G HA2 0.389 4.394 3.960 0.075 0.000 0.294 134 G HA3 0.389 4.394 3.960 0.075 0.000 0.294 134 G C -2.292 172.658 174.900 0.083 0.000 1.393 134 G CA -0.776 44.357 45.100 0.054 0.000 0.796 134 G HN 0.049 nan 8.290 nan 0.000 0.494 135 L N 0.384 121.692 121.223 0.141 0.000 2.341 135 L HA 0.810 5.195 4.340 0.075 0.000 0.278 135 L C -1.259 175.708 176.870 0.163 0.000 1.005 135 L CA -0.657 54.279 54.840 0.161 0.000 0.818 135 L CB 2.091 44.316 42.059 0.277 0.000 1.259 135 L HN 0.576 nan 8.230 nan 0.000 0.418 136 D N 4.068 124.567 120.400 0.165 0.000 2.381 136 D HA 0.364 5.049 4.640 0.075 0.000 0.235 136 D C -1.025 175.434 176.300 0.265 0.000 1.068 136 D CA -0.135 53.978 54.000 0.188 0.000 0.832 136 D CB 0.840 41.789 40.800 0.247 0.000 1.101 136 D HN 0.534 nan 8.370 nan 0.000 0.515 137 L N 3.734 125.111 121.223 0.257 0.000 2.315 137 L HA 0.307 4.691 4.340 0.075 0.000 0.283 137 L C -0.172 176.867 176.870 0.283 0.000 1.089 137 L CA -0.078 54.953 54.840 0.317 0.000 0.833 137 L CB 0.765 43.048 42.059 0.373 0.000 1.170 137 L HN 0.419 nan 8.230 nan 0.000 0.442 138 D N 2.332 122.885 120.400 0.256 0.000 3.010 138 D HA 0.074 4.758 4.640 0.075 0.000 0.347 138 D C -0.634 175.669 176.300 0.005 0.000 1.340 138 D CA -0.324 53.766 54.000 0.150 0.000 0.858 138 D CB 0.321 41.262 40.800 0.234 0.000 1.111 138 D HN 0.308 nan 8.370 nan 0.000 0.482 139 W N 2.037 123.083 121.300 -0.423 0.000 2.356 139 W HA 0.284 4.992 4.660 0.081 0.000 0.311 139 W C -0.502 175.675 176.519 -0.569 0.000 1.328 139 W CA -0.599 56.239 57.345 -0.845 0.000 1.251 139 W CB 0.232 28.895 29.460 -1.329 0.000 1.280 139 W HN 0.080 nan 8.180 nan 0.000 0.524 140 E N 6.240 126.373 120.200 -0.111 0.000 2.346 140 E HA 0.240 4.635 4.350 0.075 0.000 0.239 140 E C -1.489 174.823 176.600 -0.479 0.000 0.943 140 E CA -0.295 55.565 56.400 -0.901 0.000 0.751 140 E CB 0.868 29.938 29.700 -1.051 0.000 1.241 140 E HN 0.305 nan 8.360 nan 0.000 0.423 141 Y N 0.585 120.850 120.300 -0.059 0.000 2.588 141 Y HA 0.357 4.954 4.550 0.079 0.000 0.343 141 Y C -2.437 172.971 175.900 -0.821 0.000 1.065 141 Y CA -2.836 55.034 58.100 -0.384 0.000 1.038 141 Y CB 1.553 39.864 38.460 -0.249 0.000 1.297 141 Y HN 0.295 nan 8.280 nan 0.000 0.467 142 P HA 0.170 nan 4.420 nan 0.000 0.271 142 P C 0.588 177.466 177.300 -0.703 0.000 1.220 142 P CA 1.246 63.378 63.100 -1.614 0.000 0.768 142 P CB 0.623 31.122 31.700 -2.002 0.000 0.848 143 G N 1.323 109.902 108.800 -0.367 0.000 2.184 143 G HA2 -0.205 3.800 3.960 0.075 0.000 0.264 143 G HA3 -0.205 3.800 3.960 0.075 0.000 0.264 143 G C 0.259 175.118 174.900 -0.069 0.000 0.975 143 G CA 0.276 45.263 45.100 -0.188 0.000 0.642 143 G HN 0.624 nan 8.290 nan 0.000 0.536 144 S N -1.186 114.512 115.700 -0.005 0.000 2.705 144 S HA 0.658 5.173 4.470 0.075 0.000 0.280 144 S C 0.030 174.696 174.600 0.111 0.000 1.174 144 S CA -0.082 58.185 58.200 0.112 0.000 0.823 144 S CB 1.604 64.996 63.200 0.320 0.000 1.162 144 S HN 0.587 nan 8.310 nan 0.000 0.487 145 Q N -0.212 119.653 119.800 0.109 0.000 2.481 145 Q HA -0.224 4.161 4.340 0.075 0.000 0.272 145 Q C 0.813 176.796 176.000 -0.029 0.000 1.157 145 Q CA 1.383 57.183 55.803 -0.005 0.000 0.935 145 Q CB -2.053 26.606 28.738 -0.131 0.000 1.338 145 Q HN 1.618 nan 8.270 nan 0.000 0.494 146 G N -1.242 107.560 108.800 0.003 0.000 2.213 146 G HA2 -0.297 3.708 3.960 0.075 0.000 0.236 146 G HA3 -0.297 3.708 3.960 0.075 0.000 0.236 146 G C 0.086 175.002 174.900 0.027 0.000 0.991 146 G CA 0.477 45.574 45.100 -0.005 0.000 0.629 146 G HN 0.805 nan 8.290 nan 0.000 0.517 147 S N 3.216 118.957 115.700 0.068 0.000 2.505 147 S HA 0.568 5.083 4.470 0.075 0.000 0.276 147 S C -1.250 173.380 174.600 0.050 0.000 1.274 147 S CA -0.511 57.760 58.200 0.119 0.000 1.053 147 S CB 1.116 64.447 63.200 0.219 0.000 0.919 147 S HN 0.402 nan 8.310 nan 0.000 0.490 148 P HA 0.168 nan 4.420 nan 0.000 0.272 148 P C 0.576 177.869 177.300 -0.011 0.000 1.240 148 P CA -0.203 62.906 63.100 0.015 0.000 0.791 148 P CB 0.599 32.313 31.700 0.023 0.000 0.978 149 A N 1.924 124.730 122.820 -0.025 0.000 1.940 149 A HA -0.174 4.190 4.320 0.075 0.000 0.219 149 A C 2.072 179.630 177.584 -0.043 0.000 1.176 149 A CA 2.581 54.591 52.037 -0.045 0.000 0.631 149 A CB -1.956 17.022 19.000 -0.037 0.000 0.814 149 A HN 0.511 nan 8.150 nan 0.000 0.446 150 V N -2.123 117.781 119.914 -0.016 0.000 2.828 150 V HA -0.203 3.962 4.120 0.075 0.000 0.260 150 V C 1.468 177.564 176.094 0.003 0.000 1.101 150 V CA 2.311 64.608 62.300 -0.004 0.000 1.123 150 V CB -0.898 30.932 31.823 0.013 0.000 0.704 150 V HN 0.386 nan 8.190 nan 0.000 0.493 151 D N 0.678 121.078 120.400 -0.000 0.000 2.310 151 D HA -0.102 4.583 4.640 0.075 0.000 0.212 151 D C 2.012 178.230 176.300 -0.137 0.000 0.965 151 D CA 1.404 55.406 54.000 0.004 0.000 0.879 151 D CB -0.077 40.745 40.800 0.037 0.000 0.921 151 D HN 0.654 nan 8.370 nan 0.000 0.510 152 K N 0.999 121.302 120.400 -0.162 0.000 2.002 152 K HA -0.147 4.218 4.320 0.075 0.000 0.209 152 K C 1.721 178.285 176.600 -0.060 0.000 1.048 152 K CA 1.219 57.392 56.287 -0.190 0.000 0.930 152 K CB 0.136 32.540 32.500 -0.159 0.000 0.714 152 K HN 0.042 nan 8.250 nan 0.000 0.438 153 E N -0.206 119.977 120.200 -0.028 0.000 2.158 153 E HA -0.088 4.307 4.350 0.075 0.000 0.191 153 E C 2.106 178.719 176.600 0.022 0.000 0.982 153 E CA 0.523 56.923 56.400 -0.001 0.000 0.823 153 E CB 0.175 29.871 29.700 -0.006 0.000 0.766 153 E HN 0.268 nan 8.360 nan 0.000 0.468 154 R N -0.189 120.340 120.500 0.048 0.000 2.148 154 R HA -0.086 4.298 4.340 0.075 0.000 0.223 154 R C 2.041 178.423 176.300 0.137 0.000 1.088 154 R CA 0.735 56.889 56.100 0.089 0.000 0.985 154 R CB -0.154 30.224 30.300 0.130 0.000 0.880 154 R HN 0.148 nan 8.270 nan 0.000 0.451 155 F N 1.306 121.233 119.950 -0.038 0.000 2.206 155 F HA -0.101 4.469 4.527 0.072 0.000 0.298 155 F C 1.966 177.757 175.800 -0.016 0.000 1.090 155 F CA 1.357 59.328 58.000 -0.048 0.000 1.323 155 F CB -0.306 38.495 39.000 -0.332 0.000 1.028 155 F HN -0.177 nan 8.300 nan 0.000 0.492 156 T N -0.475 114.020 114.554 -0.097 0.000 2.746 156 T HA -0.168 4.227 4.350 0.075 0.000 0.267 156 T C 1.855 176.463 174.700 -0.154 0.000 1.039 156 T CA 2.069 64.079 62.100 -0.150 0.000 1.142 156 T CB -0.593 68.256 68.868 -0.032 0.000 0.866 156 T HN 0.290 nan 8.240 nan 0.000 0.444 157 T N 2.325 116.827 114.554 -0.085 0.000 2.821 157 T HA 0.007 4.402 4.350 0.075 0.000 0.267 157 T C 1.884 176.535 174.700 -0.081 0.000 1.046 157 T CA 0.646 62.710 62.100 -0.061 0.000 1.139 157 T CB -0.413 68.443 68.868 -0.019 0.000 0.871 157 T HN 0.133 nan 8.240 nan 0.000 0.454 158 L N 1.545 122.713 121.223 -0.092 0.000 2.012 158 L HA -0.043 4.341 4.340 0.075 0.000 0.210 158 L C 2.408 179.184 176.870 -0.157 0.000 1.073 158 L CA 1.569 56.366 54.840 -0.072 0.000 0.748 158 L CB -0.841 41.215 42.059 -0.006 0.000 0.891 158 L HN 0.064 nan 8.230 nan 0.000 0.431 159 V N -0.293 119.433 119.914 -0.313 0.000 2.343 159 V HA -0.340 3.824 4.120 0.075 0.000 0.247 159 V C 2.615 178.590 176.094 -0.200 0.000 1.051 159 V CA 2.144 64.264 62.300 -0.300 0.000 1.036 159 V CB -0.678 30.908 31.823 -0.395 0.000 0.654 159 V HN 0.675 nan 8.190 nan 0.000 0.451 160 Q N -0.553 119.154 119.800 -0.155 0.000 2.119 160 Q HA -0.223 4.162 4.340 0.075 0.000 0.201 160 Q C 1.952 177.887 176.000 -0.109 0.000 0.972 160 Q CA 1.742 57.480 55.803 -0.108 0.000 0.847 160 Q CB -0.064 28.631 28.738 -0.073 0.000 0.903 160 Q HN 0.618 nan 8.270 nan 0.000 0.433 161 D N 0.545 120.884 120.400 -0.100 0.000 2.097 161 D HA -0.160 4.525 4.640 0.075 0.000 0.195 161 D C 1.987 178.193 176.300 -0.157 0.000 0.989 161 D CA 0.997 54.948 54.000 -0.083 0.000 0.827 161 D CB -0.182 40.597 40.800 -0.035 0.000 0.966 161 D HN 0.292 nan 8.370 nan 0.000 0.456 162 L N 0.605 121.679 121.223 -0.248 0.000 2.017 162 L HA -0.149 4.235 4.340 0.075 0.000 0.208 162 L C 2.555 178.966 176.870 -0.764 0.000 1.073 162 L CA 1.171 55.667 54.840 -0.573 0.000 0.745 162 L CB -0.414 41.307 42.059 -0.564 0.000 0.894 162 L HN -0.024 nan 8.230 nan 0.000 0.432 163 A N 0.261 122.832 122.820 -0.416 0.000 1.877 163 A HA -0.223 4.142 4.320 0.075 0.000 0.216 163 A C 2.064 179.587 177.584 -0.102 0.000 1.186 163 A CA 1.992 53.895 52.037 -0.223 0.000 0.620 163 A CB -0.609 18.326 19.000 -0.110 0.000 0.822 163 A HN 0.439 nan 8.150 nan 0.000 0.443 164 N N 0.446 119.092 118.700 -0.090 0.000 2.120 164 N HA -0.108 4.677 4.740 0.075 0.000 0.188 164 N C 1.890 177.404 175.510 0.007 0.000 1.024 164 N CA 1.619 54.653 53.050 -0.026 0.000 0.852 164 N CB -0.625 37.847 38.487 -0.025 0.000 1.003 164 N HN 0.479 nan 8.380 nan 0.000 0.424 165 A N 0.928 123.733 122.820 -0.025 0.000 1.898 165 A HA -0.078 4.287 4.320 0.075 0.000 0.216 165 A C 1.919 179.642 177.584 0.232 0.000 1.181 165 A CA 0.921 52.997 52.037 0.065 0.000 0.620 165 A CB -0.686 18.336 19.000 0.037 0.000 0.819 165 A HN 0.109 nan 8.150 nan 0.000 0.442 166 F N 0.092 120.053 119.950 0.020 0.000 2.102 166 F HA -0.158 4.412 4.527 0.072 0.000 0.298 166 F C 2.586 178.399 175.800 0.022 0.000 1.105 166 F CA 1.527 59.540 58.000 0.022 0.000 1.239 166 F CB -1.334 37.683 39.000 0.027 0.000 0.991 166 F HN 0.378 nan 8.300 nan 0.000 0.474 167 Q N 0.859 120.793 119.800 0.223 0.000 2.096 167 Q HA -0.248 4.137 4.340 0.075 0.000 0.204 167 Q C 2.100 178.156 176.000 0.094 0.000 0.982 167 Q CA 2.038 57.917 55.803 0.127 0.000 0.850 167 Q CB -0.547 28.242 28.738 0.086 0.000 0.901 167 Q HN 0.376 nan 8.270 nan 0.000 0.422 168 Q N 0.237 120.092 119.800 0.092 0.000 2.046 168 Q HA -0.127 4.258 4.340 0.075 0.000 0.200 168 Q C 1.931 177.970 176.000 0.066 0.000 0.975 168 Q CA 1.966 57.809 55.803 0.067 0.000 0.836 168 Q CB -0.399 28.374 28.738 0.059 0.000 0.896 168 Q HN 0.553 nan 8.270 nan 0.000 0.428 169 E N -0.461 119.791 120.200 0.088 0.000 2.110 169 E HA -0.189 4.206 4.350 0.075 0.000 0.193 169 E C 1.615 178.239 176.600 0.040 0.000 0.988 169 E CA 1.225 57.663 56.400 0.063 0.000 0.804 169 E CB -0.131 29.614 29.700 0.076 0.000 0.745 169 E HN 0.427 nan 8.360 nan 0.000 0.458 170 A N 0.919 123.769 122.820 0.049 0.000 1.930 170 A HA -0.201 4.164 4.320 0.075 0.000 0.217 170 A C 2.148 179.748 177.584 0.027 0.000 1.175 170 A CA 1.598 53.654 52.037 0.031 0.000 0.627 170 A CB -0.497 18.529 19.000 0.043 0.000 0.815 170 A HN 0.353 nan 8.150 nan 0.000 0.443 171 Q N -0.442 119.378 119.800 0.034 0.000 2.083 171 Q HA -0.136 4.248 4.340 0.075 0.000 0.198 171 Q C 2.128 178.140 176.000 0.020 0.000 0.969 171 Q CA 2.028 57.847 55.803 0.027 0.000 0.838 171 Q CB -0.165 28.591 28.738 0.030 0.000 0.900 171 Q HN 0.784 nan 8.270 nan 0.000 0.436 172 T N -2.423 112.144 114.554 0.022 0.000 3.014 172 T HA -0.021 4.374 4.350 0.075 0.000 0.263 172 T C 1.875 176.580 174.700 0.010 0.000 1.078 172 T CA 1.026 63.136 62.100 0.016 0.000 1.135 172 T CB -0.063 68.816 68.868 0.019 0.000 0.895 172 T HN 0.283 nan 8.240 nan 0.000 0.480 173 S N 0.322 116.027 115.700 0.008 0.000 2.483 173 S HA 0.449 4.964 4.470 0.075 0.000 0.221 173 S C 2.085 176.683 174.600 -0.003 0.000 1.030 173 S CA 0.597 58.797 58.200 -0.000 0.000 0.925 173 S CB -0.517 62.680 63.200 -0.005 0.000 0.795 173 S HN 1.224 nan 8.310 nan 0.000 0.511 174 G N 1.364 110.164 108.800 0.001 0.000 2.179 174 G HA2 -0.252 3.753 3.960 0.075 0.000 0.260 174 G HA3 -0.252 3.753 3.960 0.075 0.000 0.260 174 G C -0.019 174.879 174.900 -0.004 0.000 0.977 174 G CA 0.355 45.455 45.100 -0.000 0.000 0.641 174 G HN 0.605 nan 8.290 nan 0.000 0.533 175 K N 0.762 121.157 120.400 -0.008 0.000 2.126 175 K HA 0.400 4.765 4.320 0.075 0.000 0.257 175 K C 0.493 177.087 176.600 -0.011 0.000 1.007 175 K CA -0.575 55.703 56.287 -0.016 0.000 0.928 175 K CB 0.928 33.412 32.500 -0.027 0.000 1.013 175 K HN 0.337 nan 8.250 nan 0.000 0.473 176 E N 1.937 122.128 120.200 -0.014 0.000 2.413 176 E HA -0.069 4.326 4.350 0.075 0.000 0.263 176 E C 0.013 176.608 176.600 -0.009 0.000 1.015 176 E CA 0.182 56.579 56.400 -0.004 0.000 0.916 176 E CB 0.679 30.376 29.700 -0.005 0.000 0.947 176 E HN 0.280 nan 8.360 nan 0.000 0.440 177 R N 3.050 123.558 120.500 0.013 0.000 2.570 177 R HA 0.029 4.414 4.340 0.075 0.000 0.277 177 R C -0.188 176.097 176.300 -0.025 0.000 1.039 177 R CA -0.269 55.842 56.100 0.017 0.000 1.065 177 R CB 0.310 30.654 30.300 0.073 0.000 0.964 177 R HN 0.436 nan 8.270 nan 0.000 0.428 178 L N 5.092 126.222 121.223 -0.156 0.000 2.461 178 L HA 0.092 4.477 4.340 0.075 0.000 0.272 178 L C 0.246 177.065 176.870 -0.086 0.000 1.197 178 L CA -0.054 54.601 54.840 -0.308 0.000 0.836 178 L CB 0.501 42.000 42.059 -0.934 0.000 1.105 178 L HN 0.545 nan 8.230 nan 0.000 0.477 179 L N 3.269 124.507 121.223 0.025 0.000 2.439 179 L HA 0.389 4.774 4.340 0.075 0.000 0.261 179 L C -0.465 176.546 176.870 0.235 0.000 1.153 179 L CA -0.384 54.558 54.840 0.170 0.000 0.808 179 L CB 1.134 43.335 42.059 0.236 0.000 1.126 179 L HN 0.379 nan 8.230 nan 0.000 0.460 180 L N 1.906 123.240 121.223 0.186 0.000 2.441 180 L HA 0.546 4.930 4.340 0.075 0.000 0.270 180 L C -0.405 176.386 176.870 -0.132 0.000 0.973 180 L CA 0.182 55.111 54.840 0.149 0.000 0.842 180 L CB 1.731 43.898 42.059 0.180 0.000 1.239 180 L HN 0.720 nan 8.230 nan 0.000 0.406 181 S N 3.373 118.937 115.700 -0.227 0.000 2.704 181 S HA 1.048 5.563 4.470 0.075 0.000 0.296 181 S C -0.769 173.763 174.600 -0.112 0.000 1.138 181 S CA -0.272 57.657 58.200 -0.452 0.000 0.875 181 S CB 1.967 64.473 63.200 -1.157 0.000 1.151 181 S HN 1.227 nan 8.310 nan 0.000 0.500 182 A N 0.026 122.809 122.820 -0.061 0.000 2.520 182 A HA 0.864 5.229 4.320 0.075 0.000 0.298 182 A C -0.540 177.087 177.584 0.072 0.000 1.051 182 A CA -0.493 51.608 52.037 0.106 0.000 0.690 182 A CB 1.210 20.347 19.000 0.227 0.000 1.281 182 A HN 1.765 nan 8.150 nan 0.000 0.402 183 A N 1.360 124.260 122.820 0.133 0.000 2.276 183 A HA 0.654 5.018 4.320 0.075 0.000 0.300 183 A C 0.166 177.728 177.584 -0.035 0.000 1.235 183 A CA 0.025 52.112 52.037 0.082 0.000 0.867 183 A CB -0.042 19.058 19.000 0.167 0.000 1.137 183 A HN 2.190 nan 8.150 nan 0.000 0.527 184 V N 0.633 120.402 119.914 -0.242 0.000 2.864 184 V HA 0.851 5.015 4.120 0.075 0.000 0.314 184 V C -2.824 173.040 176.094 -0.383 0.000 1.073 184 V CA -2.558 59.497 62.300 -0.408 0.000 0.956 184 V CB 2.017 33.295 31.823 -0.907 0.000 1.023 184 V HN 0.714 nan 8.190 nan 0.000 0.435 185 P HA 0.344 nan 4.420 nan 0.000 0.276 185 P C 0.158 177.392 177.300 -0.110 0.000 1.244 185 P CA 0.003 62.906 63.100 -0.328 0.000 0.801 185 P CB 1.953 33.230 31.700 -0.705 0.000 1.006 186 A N 2.200 124.929 122.820 -0.152 0.000 2.115 186 A HA 0.278 4.643 4.320 0.075 0.000 0.211 186 A C 1.404 179.071 177.584 0.139 0.000 1.169 186 A CA 0.631 52.687 52.037 0.031 0.000 0.787 186 A CB -0.912 17.975 19.000 -0.187 0.000 0.858 186 A HN 0.638 nan 8.150 nan 0.000 0.474 187 G N -0.104 108.744 108.800 0.081 0.000 2.343 187 G HA2 0.288 4.293 3.960 0.075 0.000 0.254 187 G HA3 0.288 4.293 3.960 0.075 0.000 0.254 187 G C 0.556 175.497 174.900 0.068 0.000 1.277 187 G CA 0.337 45.510 45.100 0.122 0.000 0.909 187 G HN 0.335 nan 8.290 nan 0.000 0.502 188 Q N 2.306 122.124 119.800 0.031 0.000 2.133 188 Q HA -0.187 4.197 4.340 0.075 0.000 0.208 188 Q C 2.393 178.352 176.000 -0.068 0.000 0.991 188 Q CA 2.833 58.620 55.803 -0.026 0.000 0.867 188 Q CB -0.560 28.164 28.738 -0.023 0.000 0.911 188 Q HN 0.572 nan 8.270 nan 0.000 0.417 189 T N -0.176 114.303 114.554 -0.125 0.000 2.746 189 T HA -0.149 4.245 4.350 0.075 0.000 0.267 189 T C 1.235 175.817 174.700 -0.197 0.000 1.039 189 T CA 1.601 63.579 62.100 -0.203 0.000 1.142 189 T CB -0.479 68.196 68.868 -0.323 0.000 0.866 189 T HN 0.345 nan 8.240 nan 0.000 0.444 190 Y N 1.116 121.351 120.300 -0.109 0.000 2.133 190 Y HA -0.075 4.521 4.550 0.077 0.000 0.287 190 Y C 2.652 178.551 175.900 -0.001 0.000 1.134 190 Y CA 0.043 58.056 58.100 -0.146 0.000 1.133 190 Y CB -1.163 37.069 38.460 -0.379 0.000 0.987 190 Y HN -0.020 nan 8.280 nan 0.000 0.502 191 V N 0.297 120.304 119.914 0.155 0.000 2.282 191 V HA -0.311 3.854 4.120 0.075 0.000 0.249 191 V C 1.791 177.928 176.094 0.071 0.000 1.057 191 V CA 2.265 64.632 62.300 0.111 0.000 1.032 191 V CB -0.587 31.119 31.823 -0.196 0.000 0.645 191 V HN 0.350 nan 8.190 nan 0.000 0.447 192 D N 0.123 120.507 120.400 -0.027 0.000 2.183 192 D HA -0.015 4.670 4.640 0.075 0.000 0.203 192 D C 2.141 178.405 176.300 -0.059 0.000 0.969 192 D CA 1.412 55.377 54.000 -0.059 0.000 0.842 192 D CB -0.248 40.507 40.800 -0.075 0.000 0.957 192 D HN 0.457 nan 8.370 nan 0.000 0.484 193 A N -0.046 122.740 122.820 -0.057 0.000 2.066 193 A HA 0.210 4.575 4.320 0.075 0.000 0.218 193 A C 1.945 179.423 177.584 -0.176 0.000 1.157 193 A CA 1.577 53.557 52.037 -0.094 0.000 0.670 193 A CB -0.037 18.916 19.000 -0.079 0.000 0.804 193 A HN 0.293 nan 8.150 nan 0.000 0.453 194 G N -2.679 105.960 108.800 -0.269 0.000 4.000 194 G HA2 0.425 4.430 3.960 0.075 0.000 0.260 194 G HA3 0.425 4.430 3.960 0.075 0.000 0.260 194 G C -0.542 173.878 174.900 -0.801 0.000 1.047 194 G CA -0.133 44.606 45.100 -0.602 0.000 0.860 194 G HN 0.236 nan 8.290 nan 0.000 0.464 195 Y N 1.057 121.294 120.300 -0.105 0.000 2.332 195 Y HA 0.429 5.022 4.550 0.073 0.000 0.326 195 Y C 0.048 175.922 175.900 -0.043 0.000 0.978 195 Y CA -1.036 57.053 58.100 -0.019 0.000 1.205 195 Y CB 1.612 40.072 38.460 0.000 0.000 1.131 195 Y HN 0.006 nan 8.280 nan 0.000 0.462 196 E N 3.417 123.698 120.200 0.135 0.000 1.964 196 E HA 0.112 4.506 4.350 0.075 0.000 0.264 196 E C 0.706 177.364 176.600 0.097 0.000 1.120 196 E CA -0.105 56.333 56.400 0.064 0.000 1.061 196 E CB 0.593 30.318 29.700 0.043 0.000 1.190 196 E HN 0.626 nan 8.360 nan 0.000 0.459 197 V N 2.587 122.529 119.914 0.047 0.000 2.250 197 V HA -0.389 3.776 4.120 0.075 0.000 0.253 197 V C 2.260 178.408 176.094 0.090 0.000 1.065 197 V CA 2.465 64.796 62.300 0.052 0.000 1.039 197 V CB -0.502 31.207 31.823 -0.190 0.000 0.647 197 V HN 0.702 nan 8.190 nan 0.000 0.446 198 D N 0.100 120.523 120.400 0.037 0.000 2.182 198 D HA -0.230 4.455 4.640 0.075 0.000 0.201 198 D C 1.897 178.228 176.300 0.051 0.000 0.986 198 D CA 1.591 55.616 54.000 0.042 0.000 0.847 198 D CB -0.279 40.532 40.800 0.017 0.000 0.942 198 D HN 0.493 nan 8.370 nan 0.000 0.467 199 K N 0.433 120.863 120.400 0.049 0.000 2.044 199 K HA 0.071 4.435 4.320 0.075 0.000 0.204 199 K C 2.607 179.234 176.600 0.045 0.000 1.045 199 K CA 1.072 57.381 56.287 0.038 0.000 0.951 199 K CB -0.160 32.354 32.500 0.023 0.000 0.738 199 K HN 0.294 nan 8.250 nan 0.000 0.443 200 I N -1.085 119.531 120.570 0.076 0.000 2.361 200 I HA -0.115 4.099 4.170 0.075 0.000 0.251 200 I C 2.306 178.479 176.117 0.093 0.000 1.133 200 I CA 1.300 62.643 61.300 0.071 0.000 1.413 200 I CB -0.527 37.563 38.000 0.151 0.000 1.073 200 I HN -0.077 nan 8.210 nan 0.000 0.424 201 A N 0.999 123.898 122.820 0.132 0.000 2.024 201 A HA -0.211 4.154 4.320 0.075 0.000 0.220 201 A C 2.334 179.969 177.584 0.085 0.000 1.164 201 A CA 1.745 53.860 52.037 0.130 0.000 0.643 201 A CB -0.645 18.447 19.000 0.153 0.000 0.806 201 A HN 0.674 nan 8.150 nan 0.000 0.451 202 Q N -0.769 119.069 119.800 0.063 0.000 2.123 202 Q HA -0.110 4.275 4.340 0.075 0.000 0.199 202 Q C 1.406 177.428 176.000 0.037 0.000 0.966 202 Q CA 1.545 57.376 55.803 0.047 0.000 0.845 202 Q CB -0.159 28.599 28.738 0.034 0.000 0.907 202 Q HN 0.837 nan 8.270 nan 0.000 0.439 203 N N -0.516 118.197 118.700 0.021 0.000 2.422 203 N HA 0.101 4.886 4.740 0.075 0.000 0.181 203 N C -0.353 175.160 175.510 0.005 0.000 1.080 203 N CA -0.145 52.906 53.050 0.001 0.000 0.893 203 N CB 0.452 38.916 38.487 -0.038 0.000 0.973 203 N HN 0.042 nan 8.380 nan 0.000 0.456 204 L N 0.768 122.003 121.223 0.020 0.000 2.307 204 L HA 0.182 4.567 4.340 0.075 0.000 0.282 204 L C 0.713 177.606 176.870 0.038 0.000 1.051 204 L CA -0.456 54.388 54.840 0.007 0.000 0.804 204 L CB 1.298 43.360 42.059 0.005 0.000 1.197 204 L HN 0.068 nan 8.230 nan 0.000 0.431 205 D N 2.282 122.698 120.400 0.026 0.000 2.149 205 D HA -0.014 4.671 4.640 0.075 0.000 0.201 205 D C -0.139 176.319 176.300 0.264 0.000 0.972 205 D CA 1.557 55.645 54.000 0.147 0.000 0.835 205 D CB 0.317 41.250 40.800 0.222 0.000 0.966 205 D HN 0.349 nan 8.370 nan 0.000 0.476 206 F N -1.984 117.987 119.950 0.035 0.000 2.693 206 F HA 0.499 5.070 4.527 0.074 0.000 0.309 206 F C -1.473 174.328 175.800 0.002 0.000 1.129 206 F CA -1.369 56.631 58.000 0.001 0.000 0.948 206 F CB 1.219 40.188 39.000 -0.052 0.000 1.315 206 F HN -0.426 nan 8.300 nan 0.000 0.447 207 V N 2.541 122.549 119.914 0.156 0.000 2.378 207 V HA 0.352 4.516 4.120 0.075 0.000 0.288 207 V C -0.842 175.259 176.094 0.010 0.000 1.016 207 V CA -0.848 61.444 62.300 -0.013 0.000 0.840 207 V CB 1.499 33.249 31.823 -0.122 0.000 0.994 207 V HN 0.736 nan 8.190 nan 0.000 0.431 208 N N 4.541 123.256 118.700 0.024 0.000 2.602 208 N HA 0.217 5.001 4.740 0.075 0.000 0.238 208 N C -0.492 174.949 175.510 -0.115 0.000 1.084 208 N CA -0.426 52.674 53.050 0.083 0.000 0.952 208 N CB 1.547 40.209 38.487 0.293 0.000 1.244 208 N HN 0.523 nan 8.380 nan 0.000 0.512 209 L N 2.652 123.744 121.223 -0.219 0.000 2.418 209 L HA 0.181 4.566 4.340 0.075 0.000 0.274 209 L C 0.502 177.158 176.870 -0.356 0.000 1.135 209 L CA 0.284 54.890 54.840 -0.391 0.000 0.870 209 L CB 0.259 42.099 42.059 -0.364 0.000 1.154 209 L HN 0.400 nan 8.230 nan 0.000 0.462 210 M N 6.409 125.709 119.600 -0.499 0.000 3.237 210 M HA 0.199 4.724 4.480 0.075 0.000 0.266 210 M C 0.720 176.375 176.300 -1.076 0.000 1.456 210 M CA -0.028 54.715 55.300 -0.928 0.000 1.593 210 M CB 0.034 32.239 32.600 -0.658 0.000 1.129 210 M HN 0.790 nan 8.290 nan 0.000 0.547 211 A N 3.565 125.908 122.820 -0.795 0.000 3.077 211 A HA 0.387 4.752 4.320 0.075 0.000 0.255 211 A C -0.690 176.827 177.584 -0.113 0.000 1.728 211 A CA -0.127 51.737 52.037 -0.288 0.000 1.383 211 A CB -0.976 18.055 19.000 0.051 0.000 1.097 211 A HN 0.758 nan 8.150 nan 0.000 0.634 212 Y N -4.446 115.705 120.300 -0.249 0.000 2.871 212 Y HA 0.503 5.097 4.550 0.073 0.000 0.331 212 Y C -0.164 175.586 175.900 -0.251 0.000 1.378 212 Y CA -1.652 56.402 58.100 -0.076 0.000 1.079 212 Y CB 0.169 38.688 38.460 0.099 0.000 1.441 212 Y HN 0.175 nan 8.280 nan 0.000 0.446 213 D N -0.459 120.144 120.400 0.338 0.000 2.911 213 D HA -0.204 4.481 4.640 0.075 0.000 0.227 213 D C 0.410 176.873 176.300 0.272 0.000 1.164 213 D CA 1.147 55.362 54.000 0.358 0.000 0.782 213 D CB -1.345 39.595 40.800 0.232 0.000 1.094 213 D HN 0.555 nan 8.370 nan 0.000 0.425 214 F N -0.032 120.070 119.950 0.253 0.000 2.234 214 F HA -0.052 4.521 4.527 0.077 0.000 0.299 214 F C 1.601 177.326 175.800 -0.124 0.000 1.087 214 F CA 1.133 59.153 58.000 0.033 0.000 1.340 214 F CB 0.199 39.160 39.000 -0.065 0.000 1.031 214 F HN 0.139 nan 8.300 nan 0.000 0.500 215 H N -1.695 117.652 119.070 0.462 0.000 2.930 215 H HA 0.650 5.250 4.556 0.075 0.000 0.371 215 H C 0.090 175.256 175.328 -0.270 0.000 1.169 215 H CA -0.467 55.676 56.048 0.159 0.000 1.157 215 H CB 1.535 31.400 29.762 0.172 0.000 1.789 215 H HN 0.047 nan 8.280 nan 0.000 0.547 216 G N -0.541 107.661 108.800 -0.996 0.000 2.550 216 G HA2 0.224 4.229 3.960 0.075 0.000 0.293 216 G HA3 0.224 4.229 3.960 0.075 0.000 0.293 216 G C 0.211 174.281 174.900 -1.383 0.000 1.402 216 G CA -0.168 44.016 45.100 -1.527 0.000 0.784 216 G HN 0.459 nan 8.290 nan 0.000 0.482 217 S N -1.256 113.741 115.700 -1.173 0.000 2.641 217 S HA -0.090 4.424 4.470 0.075 0.000 0.239 217 S C 1.388 175.883 174.600 -0.175 0.000 0.972 217 S CA 1.445 59.234 58.200 -0.685 0.000 0.954 217 S CB -0.704 62.200 63.200 -0.493 0.000 0.767 217 S HN 0.886 nan 8.310 nan 0.000 0.539 218 W N 1.046 122.361 121.300 0.025 0.000 3.256 218 W HA 0.513 5.218 4.660 0.075 0.000 0.269 218 W C 0.091 176.678 176.519 0.112 0.000 1.310 218 W CA -0.903 56.483 57.345 0.067 0.000 1.673 218 W CB -0.410 29.091 29.460 0.067 0.000 1.115 218 W HN 0.127 nan 8.180 nan 0.000 0.686 219 E N 1.263 121.416 120.200 -0.078 0.000 2.195 219 E HA 0.146 4.540 4.350 0.075 0.000 0.271 219 E C 0.581 177.220 176.600 0.066 0.000 0.923 219 E CA -0.801 55.621 56.400 0.036 0.000 0.790 219 E CB 1.368 31.057 29.700 -0.017 0.000 1.155 219 E HN -0.095 nan 8.360 nan 0.000 0.402 220 K N 0.321 120.745 120.400 0.039 0.000 2.569 220 K HA 0.148 4.513 4.320 0.075 0.000 0.193 220 K C 0.021 176.576 176.600 -0.076 0.000 1.026 220 K CA 0.098 56.391 56.287 0.009 0.000 1.093 220 K CB 0.204 32.709 32.500 0.008 0.000 0.849 220 K HN 0.117 nan 8.250 nan 0.000 0.509 221 V N 0.022 119.848 119.914 -0.146 0.000 2.876 221 V HA 0.287 4.452 4.120 0.075 0.000 0.312 221 V C -0.679 175.019 176.094 -0.661 0.000 1.085 221 V CA -0.915 61.185 62.300 -0.333 0.000 0.945 221 V CB 2.225 33.886 31.823 -0.270 0.000 1.017 221 V HN 0.308 nan 8.190 nan 0.000 0.428 222 T N 3.041 116.971 114.554 -1.041 0.000 2.919 222 T HA 0.636 5.031 4.350 0.075 0.000 0.302 222 T C 0.026 173.915 174.700 -1.351 0.000 1.031 222 T CA 0.614 61.575 62.100 -1.899 0.000 1.127 222 T CB 0.483 68.055 68.868 -2.159 0.000 0.952 222 T HN 1.178 nan 8.240 nan 0.000 0.540 223 G N 2.487 110.566 108.800 -1.202 0.000 2.673 223 G HA2 0.370 4.375 3.960 0.075 0.000 0.292 223 G HA3 0.370 4.375 3.960 0.075 0.000 0.292 223 G C -1.596 173.336 174.900 0.053 0.000 1.450 223 G CA -0.641 44.101 45.100 -0.597 0.000 0.837 223 G HN 0.788 nan 8.290 nan 0.000 0.505 224 H N 1.131 120.314 119.070 0.188 0.000 2.610 224 H HA 0.186 4.787 4.556 0.075 0.000 0.336 224 H C 1.425 177.024 175.328 0.451 0.000 1.087 224 H CA 0.209 56.491 56.048 0.390 0.000 1.405 224 H CB 1.412 31.342 29.762 0.280 0.000 1.460 224 H HN 0.720 nan 8.280 nan 0.000 0.538 225 N N 2.334 121.140 118.700 0.177 0.000 2.069 225 N HA -0.188 4.597 4.740 0.075 0.000 0.191 225 N C -0.010 175.827 175.510 0.546 0.000 1.031 225 N CA 1.078 54.307 53.050 0.298 0.000 0.852 225 N CB 0.161 38.671 38.487 0.039 0.000 1.018 225 N HN 0.331 nan 8.380 nan 0.000 0.423 226 S N 1.004 117.135 115.700 0.719 0.000 2.317 226 S HA 0.355 4.869 4.470 0.075 0.000 0.144 226 S C -2.848 171.921 174.600 0.283 0.000 1.660 226 S CA -1.337 57.227 58.200 0.607 0.000 1.273 226 S CB 1.037 64.523 63.200 0.478 0.000 1.330 226 S HN 0.171 nan 8.310 nan 0.000 0.395 227 P HA 0.180 nan 4.420 nan 0.000 0.278 227 P C 0.805 177.915 177.300 -0.317 0.000 1.238 227 P CA -0.610 62.376 63.100 -0.189 0.000 0.794 227 P CB 1.243 32.892 31.700 -0.086 0.000 0.955 228 L N 3.624 124.607 121.223 -0.400 0.000 2.068 228 L HA 0.097 4.482 4.340 0.075 0.000 0.204 228 L C 0.447 176.839 176.870 -0.796 0.000 1.076 228 L CA 1.522 55.948 54.840 -0.692 0.000 0.753 228 L CB -0.894 40.635 42.059 -0.882 0.000 0.910 228 L HN 0.334 nan 8.230 nan 0.000 0.439 229 Y N -1.096 119.078 120.300 -0.209 0.000 2.630 229 Y HA 0.588 5.184 4.550 0.075 0.000 0.337 229 Y C 0.745 176.571 175.900 -0.124 0.000 1.051 229 Y CA -0.981 57.025 58.100 -0.158 0.000 1.121 229 Y CB 0.397 38.794 38.460 -0.104 0.000 1.299 229 Y HN -0.156 nan 8.280 nan 0.000 0.498 230 K N 0.604 121.060 120.400 0.093 0.000 2.149 230 K HA 0.729 5.094 4.320 0.075 0.000 0.245 230 K C 0.336 176.964 176.600 0.047 0.000 1.024 230 K CA 0.100 56.410 56.287 0.040 0.000 0.899 230 K CB -0.225 32.293 32.500 0.031 0.000 1.038 230 K HN 0.880 nan 8.250 nan 0.000 0.496 239 A N 0.879 123.727 122.820 0.048 0.000 2.238 239 A HA 0.352 4.717 4.320 0.075 0.000 0.208 239 A C 1.822 179.420 177.584 0.022 0.000 1.177 239 A CA 1.856 53.912 52.037 0.033 0.000 0.804 239 A CB -0.606 nan 19.000 nan 0.000 0.823 239 A HN 1.340 nan 8.150 nan 0.000 0.482 240 S N -0.863 114.856 115.700 0.031 0.000 2.540 240 S HA 0.265 4.779 4.470 0.075 0.000 0.218 240 S C 0.548 175.164 174.600 0.027 0.000 0.977 240 S CA -0.233 57.986 58.200 0.033 0.000 0.918 240 S CB -0.390 62.840 63.200 0.050 0.000 0.806 240 S HN 0.335 nan 8.310 nan 0.000 0.496 241 L N 3.680 124.907 121.223 0.008 0.000 2.533 241 L HA 0.401 4.785 4.340 0.075 0.000 0.239 241 L C -0.313 176.242 176.870 -0.525 0.000 1.376 241 L CA -0.420 54.400 54.840 -0.033 0.000 1.240 241 L CB -1.390 40.665 42.059 -0.006 0.000 1.487 241 L HN 0.527 nan 8.230 nan 0.000 0.419 242 N N -2.490 115.670 118.700 -0.899 0.000 2.823 242 N HA 0.249 5.033 4.740 0.075 0.000 0.251 242 N C 0.286 175.212 175.510 -0.973 0.000 1.392 242 N CA -0.966 51.420 53.050 -1.107 0.000 0.864 242 N CB 1.152 39.377 38.487 -0.436 0.000 1.481 242 N HN -0.239 nan 8.380 nan 0.000 0.508 243 V N -0.099 119.400 119.914 -0.692 0.000 2.255 243 V HA -0.271 3.894 4.120 0.075 0.000 0.247 243 V C 1.814 177.809 176.094 -0.165 0.000 1.051 243 V CA 2.485 64.644 62.300 -0.236 0.000 1.018 243 V CB -0.961 30.698 31.823 -0.273 0.000 0.641 243 V HN 0.938 nan 8.190 nan 0.000 0.445 244 D N 0.324 120.541 120.400 -0.306 0.000 2.106 244 D HA -0.213 4.471 4.640 0.075 0.000 0.191 244 D C 2.101 178.457 176.300 0.093 0.000 0.997 244 D CA 1.902 55.867 54.000 -0.059 0.000 0.834 244 D CB -0.262 40.570 40.800 0.053 0.000 0.956 244 D HN 0.377 nan 8.370 nan 0.000 0.448 245 A N 0.289 123.128 122.820 0.033 0.000 1.940 245 A HA -0.003 4.362 4.320 0.075 0.000 0.219 245 A C 2.379 180.039 177.584 0.127 0.000 1.176 245 A CA 2.427 54.506 52.037 0.070 0.000 0.631 245 A CB -1.120 17.898 19.000 0.030 0.000 0.814 245 A HN 0.369 nan 8.150 nan 0.000 0.446 246 A N -0.681 122.242 122.820 0.173 0.000 1.898 246 A HA 0.026 4.390 4.320 0.075 0.000 0.216 246 A C 2.244 180.015 177.584 0.312 0.000 1.181 246 A CA 1.718 53.930 52.037 0.291 0.000 0.620 246 A CB -0.919 18.323 19.000 0.405 0.000 0.819 246 A HN 0.370 nan 8.150 nan 0.000 0.442 247 V N -0.148 119.916 119.914 0.251 0.000 2.295 247 V HA -0.294 3.871 4.120 0.075 0.000 0.246 247 V C 3.320 179.552 176.094 0.230 0.000 1.049 247 V CA 2.688 65.142 62.300 0.256 0.000 1.024 247 V CB -1.392 30.610 31.823 0.299 0.000 0.648 247 V HN 0.784 nan 8.190 nan 0.000 0.447 248 Q N -0.523 119.393 119.800 0.193 0.000 2.170 248 Q HA -0.316 4.069 4.340 0.075 0.000 0.203 248 Q C 2.155 178.216 176.000 0.102 0.000 0.976 248 Q CA 2.285 58.170 55.803 0.136 0.000 0.858 248 Q CB -0.741 28.067 28.738 0.118 0.000 0.907 248 Q HN 0.793 nan 8.270 nan 0.000 0.433 249 Q N -1.820 118.041 119.800 0.103 0.000 2.046 249 Q HA -0.150 4.235 4.340 0.075 0.000 0.200 249 Q C 1.942 177.898 176.000 -0.072 0.000 0.975 249 Q CA 1.651 57.454 55.803 0.000 0.000 0.836 249 Q CB -0.198 28.526 28.738 -0.023 0.000 0.896 249 Q HN 0.846 nan 8.270 nan 0.000 0.428 250 W N 0.660 121.970 121.300 0.016 0.000 2.402 250 W HA -0.051 4.655 4.660 0.076 0.000 0.286 250 W C 1.990 178.519 176.519 0.017 0.000 1.221 250 W CA 0.638 57.986 57.345 0.004 0.000 1.257 250 W CB -0.069 29.386 29.460 -0.008 0.000 1.120 250 W HN 0.192 nan 8.180 nan 0.000 0.551 251 L N -0.624 120.721 121.223 0.203 0.000 2.044 251 L HA -0.201 4.184 4.340 0.075 0.000 0.205 251 L C 2.560 179.471 176.870 0.068 0.000 1.075 251 L CA 1.149 56.067 54.840 0.130 0.000 0.747 251 L CB -0.904 41.218 42.059 0.106 0.000 0.903 251 L HN -0.098 nan 8.230 nan 0.000 0.435 252 Q N 0.806 120.630 119.800 0.040 0.000 2.170 252 Q HA -0.177 4.207 4.340 0.075 0.000 0.203 252 Q C 1.787 177.774 176.000 -0.021 0.000 0.976 252 Q CA 1.586 57.393 55.803 0.007 0.000 0.858 252 Q CB -0.030 28.707 28.738 -0.002 0.000 0.907 252 Q HN 0.279 nan 8.270 nan 0.000 0.433 253 K N -1.640 118.725 120.400 -0.058 0.000 2.487 253 K HA 0.177 4.542 4.320 0.075 0.000 0.192 253 K C 0.481 177.058 176.600 -0.039 0.000 1.027 253 K CA 0.542 56.772 56.287 -0.096 0.000 1.054 253 K CB 0.304 32.661 32.500 -0.238 0.000 0.824 253 K HN 0.364 nan 8.250 nan 0.000 0.510 254 G N 0.681 109.489 108.800 0.014 0.000 2.183 254 G HA2 -0.174 3.831 3.960 0.075 0.000 0.168 254 G HA3 -0.174 3.831 3.960 0.075 0.000 0.168 254 G C 0.022 174.976 174.900 0.090 0.000 1.008 254 G CA -0.524 44.602 45.100 0.044 0.000 0.677 254 G HN 0.201 nan 8.290 nan 0.000 0.498 255 T N 3.366 118.003 114.554 0.138 0.000 2.737 255 T HA 0.491 4.886 4.350 0.075 0.000 0.296 255 T C -2.191 172.585 174.700 0.126 0.000 0.922 255 T CA -0.580 61.628 62.100 0.180 0.000 1.079 255 T CB 1.624 70.672 68.868 0.301 0.000 0.892 255 T HN 0.057 nan 8.240 nan 0.000 0.514 256 P HA 0.163 nan 4.420 nan 0.000 0.268 256 P C 0.621 177.965 177.300 0.074 0.000 1.204 256 P CA -0.176 62.969 63.100 0.076 0.000 0.768 256 P CB 0.504 32.245 31.700 0.069 0.000 0.842 257 A N 3.663 126.516 122.820 0.056 0.000 1.903 257 A HA -0.251 4.113 4.320 0.075 0.000 0.219 257 A C 2.148 179.753 177.584 0.036 0.000 1.191 257 A CA 2.588 54.651 52.037 0.043 0.000 0.638 257 A CB -1.784 17.229 19.000 0.022 0.000 0.823 257 A HN 0.609 nan 8.150 nan 0.000 0.451 258 S N -0.586 115.134 115.700 0.033 0.000 2.500 258 S HA -0.101 4.414 4.470 0.075 0.000 0.239 258 S C 1.440 176.064 174.600 0.041 0.000 0.989 258 S CA 1.418 59.633 58.200 0.026 0.000 0.951 258 S CB -0.240 62.976 63.200 0.027 0.000 0.759 258 S HN 0.646 nan 8.310 nan 0.000 0.523 259 K N -0.062 120.379 120.400 0.068 0.000 2.353 259 K HA 0.301 4.665 4.320 0.075 0.000 0.195 259 K C -0.305 176.355 176.600 0.101 0.000 1.031 259 K CA -0.227 56.125 56.287 0.108 0.000 1.079 259 K CB 0.094 32.667 32.500 0.123 0.000 0.857 259 K HN 0.303 nan 8.250 nan 0.000 0.535 260 L N 2.998 124.260 121.223 0.064 0.000 2.268 260 L HA 0.220 4.605 4.340 0.075 0.000 0.289 260 L C -0.698 176.182 176.870 0.016 0.000 1.064 260 L CA -0.249 54.611 54.840 0.034 0.000 0.824 260 L CB 0.341 42.432 42.059 0.053 0.000 1.202 260 L HN -0.063 nan 8.230 nan 0.000 0.433 261 I N 6.154 126.733 120.570 0.015 0.000 2.304 261 I HA 0.151 4.366 4.170 0.075 0.000 0.291 261 I C -0.099 176.019 176.117 0.003 0.000 1.018 261 I CA -0.844 60.459 61.300 0.005 0.000 1.260 261 I CB 1.054 39.066 38.000 0.020 0.000 1.390 261 I HN 0.436 nan 8.210 nan 0.000 0.475 262 L N 6.911 128.140 121.223 0.008 0.000 2.456 262 L HA 0.412 4.797 4.340 0.075 0.000 0.277 262 L C 0.892 177.784 176.870 0.036 0.000 1.124 262 L CA 0.254 55.106 54.840 0.019 0.000 0.880 262 L CB 0.312 42.401 42.059 0.050 0.000 1.192 262 L HN 0.713 nan 8.230 nan 0.000 0.463 263 G N 6.374 115.203 108.800 0.049 0.000 2.491 263 G HA2 0.418 4.423 3.960 0.075 0.000 0.242 263 G HA3 0.418 4.423 3.960 0.075 0.000 0.242 263 G C -0.372 174.679 174.900 0.252 0.000 1.266 263 G CA -0.604 44.616 45.100 0.199 0.000 0.844 263 G HN 0.555 nan 8.290 nan 0.000 0.571 264 M N 3.204 122.984 119.600 0.300 0.000 2.327 264 M HA 0.331 4.856 4.480 0.075 0.000 0.298 264 M C -2.748 173.744 176.300 0.321 0.000 1.065 264 M CA -2.240 53.125 55.300 0.109 0.000 0.916 264 M CB 2.531 34.816 32.600 -0.526 0.000 1.630 264 M HN 0.272 nan 8.290 nan 0.000 0.442 265 P HA 0.298 nan 4.420 nan 0.000 0.301 265 P C 0.102 177.577 177.300 0.290 0.000 1.338 265 P CA -0.228 62.964 63.100 0.153 0.000 0.834 265 P CB 0.685 32.185 31.700 -0.334 0.000 0.967 266 T N 0.590 115.353 114.554 0.349 0.000 3.287 266 T HA 0.298 4.692 4.350 0.075 0.000 0.253 266 T C 0.182 175.043 174.700 0.269 0.000 0.975 266 T CA -0.251 61.986 62.100 0.230 0.000 0.912 266 T CB -1.194 67.811 68.868 0.228 0.000 1.071 266 T HN 0.470 nan 8.240 nan 0.000 0.578 267 Y N -2.114 118.264 120.300 0.130 0.000 2.625 267 Y HA 0.842 5.439 4.550 0.078 0.000 0.338 267 Y C -0.208 175.766 175.900 0.123 0.000 1.123 267 Y CA -2.041 56.115 58.100 0.093 0.000 1.046 267 Y CB 0.898 39.409 38.460 0.085 0.000 1.299 267 Y HN 0.129 nan 8.280 nan 0.000 0.464 268 G N 1.023 109.869 108.800 0.078 0.000 2.600 268 G HA2 0.663 4.668 3.960 0.075 0.000 0.303 268 G HA3 0.663 4.668 3.960 0.075 0.000 0.303 268 G C -1.451 173.526 174.900 0.127 0.000 1.253 268 G CA -1.476 43.631 45.100 0.012 0.000 0.974 268 G HN 0.517 nan 8.290 nan 0.000 0.483 269 R N 0.315 120.870 120.500 0.092 0.000 2.338 269 R HA 0.527 4.912 4.340 0.075 0.000 0.317 269 R C -0.062 176.321 176.300 0.139 0.000 0.968 269 R CA -0.437 55.724 56.100 0.102 0.000 0.849 269 R CB 1.465 31.815 30.300 0.083 0.000 1.128 269 R HN 0.711 nan 8.270 nan 0.000 0.448 270 S N 2.105 117.825 115.700 0.033 0.000 2.638 270 S HA 0.811 5.326 4.470 0.075 0.000 0.298 270 S C -0.498 174.072 174.600 -0.050 0.000 1.111 270 S CA -0.552 57.755 58.200 0.178 0.000 1.027 270 S CB 1.380 64.699 63.200 0.199 0.000 1.064 270 S HN 0.343 nan 8.310 nan 0.000 0.525 271 F N -0.647 119.452 119.950 0.249 0.000 2.643 271 F HA 0.559 5.132 4.527 0.076 0.000 0.314 271 F C 0.132 176.037 175.800 0.176 0.000 1.096 271 F CA -0.701 57.381 58.000 0.137 0.000 0.953 271 F CB 2.246 41.252 39.000 0.011 0.000 1.345 271 F HN 0.538 nan 8.300 nan 0.000 0.468 272 T N 3.126 117.862 114.554 0.303 0.000 2.779 272 T HA 0.590 4.985 4.350 0.075 0.000 0.280 272 T C -0.284 174.512 174.700 0.158 0.000 0.987 272 T CA -0.560 61.667 62.100 0.212 0.000 0.966 272 T CB 0.603 69.554 68.868 0.137 0.000 0.933 272 T HN 0.284 nan 8.240 nan 0.000 0.442 273 L N 2.207 123.508 121.223 0.130 0.000 2.417 273 L HA 0.384 4.768 4.340 0.075 0.000 0.268 273 L C 1.758 178.636 176.870 0.014 0.000 1.158 273 L CA -0.674 54.187 54.840 0.035 0.000 0.819 273 L CB 0.415 42.495 42.059 0.035 0.000 1.112 273 L HN 0.776 nan 8.230 nan 0.000 0.458 274 A N 1.639 124.442 122.820 -0.029 0.000 2.067 274 A HA 0.001 4.366 4.320 0.075 0.000 0.219 274 A C 0.971 178.546 177.584 -0.016 0.000 1.158 274 A CA 1.142 53.166 52.037 -0.022 0.000 0.661 274 A CB -0.027 18.947 19.000 -0.044 0.000 0.801 274 A HN 0.602 nan 8.150 nan 0.000 0.452 275 S N -2.017 113.670 115.700 -0.022 0.000 2.563 275 S HA 0.316 4.831 4.470 0.075 0.000 0.279 275 S C 0.688 175.282 174.600 -0.011 0.000 1.155 275 S CA 0.178 58.370 58.200 -0.013 0.000 0.928 275 S CB 0.982 64.168 63.200 -0.024 0.000 1.107 275 S HN 0.772 nan 8.310 nan 0.000 0.462 276 S N 2.774 118.482 115.700 0.015 0.000 2.500 276 S HA -0.067 4.448 4.470 0.075 0.000 0.239 276 S C 1.752 176.348 174.600 -0.006 0.000 0.989 276 S CA 1.543 59.761 58.200 0.029 0.000 0.951 276 S CB -0.254 62.981 63.200 0.059 0.000 0.759 276 S HN 0.674 nan 8.310 nan 0.000 0.523 277 S N 0.885 116.575 115.700 -0.017 0.000 2.489 277 S HA 0.038 4.552 4.470 0.075 0.000 0.228 277 S C 0.087 174.651 174.600 -0.059 0.000 0.995 277 S CA 0.349 58.533 58.200 -0.027 0.000 0.934 277 S CB -0.313 62.877 63.200 -0.016 0.000 0.771 277 S HN 0.619 nan 8.310 nan 0.000 0.522 278 D N 0.529 120.877 120.400 -0.086 0.000 2.440 278 D HA 0.287 4.971 4.640 0.075 0.000 0.252 278 D C 0.327 176.525 176.300 -0.170 0.000 1.180 278 D CA -0.194 53.735 54.000 -0.118 0.000 0.894 278 D CB 1.561 42.293 40.800 -0.113 0.000 1.111 278 D HN 0.190 nan 8.370 nan 0.000 0.544 279 T N 0.136 114.558 114.554 -0.220 0.000 3.129 279 T HA 0.306 4.700 4.350 0.075 0.000 0.267 279 T C 0.904 175.563 174.700 -0.068 0.000 1.018 279 T CA -0.419 61.532 62.100 -0.249 0.000 0.903 279 T CB 0.215 68.539 68.868 -0.908 0.000 1.067 279 T HN 0.119 nan 8.240 nan 0.000 0.549 280 R N 0.761 121.189 120.500 -0.121 0.000 2.726 280 R HA 0.496 4.881 4.340 0.075 0.000 0.272 280 R C -0.183 175.941 176.300 -0.293 0.000 1.097 280 R CA -0.727 55.322 56.100 -0.084 0.000 1.198 280 R CB 0.435 30.693 30.300 -0.069 0.000 1.114 280 R HN 0.087 nan 8.270 nan 0.000 0.550 281 V N 1.221 120.984 119.914 -0.251 0.000 2.572 281 V HA 0.186 4.351 4.120 0.075 0.000 0.291 281 V C 1.365 177.226 176.094 -0.389 0.000 1.039 281 V CA 1.384 63.463 62.300 -0.368 0.000 1.055 281 V CB 0.706 32.446 31.823 -0.139 0.000 0.969 281 V HN 1.115 nan 8.190 nan 0.000 0.482 282 G N 3.417 111.884 108.800 -0.555 0.000 2.175 282 G HA2 -0.099 3.906 3.960 0.075 0.000 0.244 282 G HA3 -0.099 3.906 3.960 0.075 0.000 0.244 282 G C 0.387 175.044 174.900 -0.405 0.000 0.982 282 G CA 0.115 44.957 45.100 -0.430 0.000 0.641 282 G HN 1.485 nan 8.290 nan 0.000 0.527 283 A N 0.686 123.208 122.820 -0.496 0.000 2.407 283 A HA 0.671 5.036 4.320 0.075 0.000 0.248 283 A C -1.465 175.885 177.584 -0.389 0.000 1.082 283 A CA -0.699 51.103 52.037 -0.391 0.000 0.785 283 A CB 0.206 18.967 19.000 -0.397 0.000 1.020 283 A HN 0.177 nan 8.150 nan 0.000 0.489 284 P HA 0.278 nan 4.420 nan 0.000 0.265 284 P C -0.478 176.703 177.300 -0.199 0.000 1.187 284 P CA 0.620 63.602 63.100 -0.196 0.000 0.766 284 P CB 0.731 32.357 31.700 -0.123 0.000 0.820 285 A N 2.041 124.771 122.820 -0.149 0.000 2.413 285 A HA 0.555 4.920 4.320 0.075 0.000 0.307 285 A C 0.805 178.398 177.584 0.015 0.000 1.087 285 A CA -0.212 51.788 52.037 -0.062 0.000 0.750 285 A CB 1.268 20.263 19.000 -0.009 0.000 1.296 285 A HN 0.435 nan 8.150 nan 0.000 0.423 286 T N -0.306 114.279 114.554 0.052 0.000 3.040 286 T HA 0.496 4.891 4.350 0.075 0.000 0.250 286 T C 0.718 175.459 174.700 0.069 0.000 1.058 286 T CA 1.476 63.607 62.100 0.050 0.000 0.988 286 T CB -0.415 68.479 68.868 0.043 0.000 0.993 286 T HN 2.250 nan 8.240 nan 0.000 0.519 287 G N 0.746 109.605 108.800 0.098 0.000 2.350 287 G HA2 0.303 4.308 3.960 0.075 0.000 0.276 287 G HA3 0.303 4.308 3.960 0.075 0.000 0.276 287 G C -0.698 174.229 174.900 0.045 0.000 1.313 287 G CA -0.186 44.957 45.100 0.072 0.000 0.903 287 G HN 0.658 nan 8.290 nan 0.000 0.490 288 S N -0.554 115.144 115.700 -0.003 0.000 2.584 288 S HA 0.594 5.108 4.470 0.075 0.000 0.270 288 S C 0.971 175.595 174.600 0.040 0.000 1.346 288 S CA 0.479 58.647 58.200 -0.054 0.000 1.018 288 S CB 1.142 64.328 63.200 -0.024 0.000 0.899 288 S HN 1.980 nan 8.310 nan 0.000 0.542 289 G N 0.448 109.286 108.800 0.063 0.000 2.599 289 G HA2 0.456 4.461 3.960 0.075 0.000 0.264 289 G HA3 0.456 4.461 3.960 0.075 0.000 0.264 289 G C -0.228 174.751 174.900 0.133 0.000 1.200 289 G CA -0.801 44.397 45.100 0.163 0.000 0.896 289 G HN 0.802 nan 8.290 nan 0.000 0.536 290 T N 2.893 117.531 114.554 0.141 0.000 2.934 290 T HA 0.206 4.600 4.350 0.075 0.000 0.306 290 T C -1.750 173.018 174.700 0.113 0.000 1.042 290 T CA -0.229 61.930 62.100 0.098 0.000 1.145 290 T CB 0.825 69.729 68.868 0.061 0.000 0.982 290 T HN 0.411 nan 8.240 nan 0.000 0.544 291 P HA 0.152 nan 4.420 nan 0.000 0.269 291 P C 0.442 177.802 177.300 0.101 0.000 1.209 291 P CA -0.340 62.816 63.100 0.093 0.000 0.776 291 P CB 0.400 32.142 31.700 0.072 0.000 0.876 292 G N 2.712 111.587 108.800 0.126 0.000 2.527 292 G HA2 0.207 4.212 3.960 0.075 0.000 0.248 292 G HA3 0.207 4.212 3.960 0.075 0.000 0.248 292 G C -1.624 173.336 174.900 0.100 0.000 1.231 292 G CA -1.076 44.111 45.100 0.144 0.000 0.838 292 G HN 0.309 nan 8.290 nan 0.000 0.570 293 P HA -0.070 nan 4.420 nan 0.000 0.218 293 P C 0.977 178.125 177.300 -0.255 0.000 1.148 293 P CA 1.276 64.290 63.100 -0.143 0.000 0.822 293 P CB 0.083 31.644 31.700 -0.232 0.000 0.784 294 F N -1.784 118.264 119.950 0.163 0.000 2.553 294 F HA 0.042 4.613 4.527 0.073 0.000 0.282 294 F C 2.279 178.200 175.800 0.202 0.000 1.089 294 F CA 1.130 59.252 58.000 0.203 0.000 1.411 294 F CB -1.340 37.846 39.000 0.309 0.000 1.125 294 F HN -0.157 nan 8.300 nan 0.000 0.610 295 T N -2.310 112.455 114.554 0.352 0.000 3.043 295 T HA -0.026 4.369 4.350 0.075 0.000 0.263 295 T C 0.848 175.667 174.700 0.198 0.000 1.094 295 T CA 0.169 62.425 62.100 0.259 0.000 1.127 295 T CB -0.538 68.438 68.868 0.181 0.000 0.905 295 T HN 0.159 nan 8.240 nan 0.000 0.490 296 K N 1.567 122.062 120.400 0.158 0.000 3.311 296 K HA -0.196 4.169 4.320 0.075 0.000 0.270 296 K C -0.242 176.421 176.600 0.106 0.000 0.927 296 K CA 0.764 57.119 56.287 0.113 0.000 0.706 296 K CB -1.483 31.079 32.500 0.104 0.000 1.418 296 K HN 0.758 nan 8.250 nan 0.000 0.459 297 E N 0.305 120.569 120.200 0.106 0.000 2.432 297 E HA 0.245 4.640 4.350 0.075 0.000 0.272 297 E C 0.039 176.691 176.600 0.087 0.000 0.937 297 E CA -0.417 56.038 56.400 0.093 0.000 0.812 297 E CB 1.104 30.864 29.700 0.100 0.000 1.377 297 E HN 0.349 nan 8.360 nan 0.000 0.399 298 G N 1.645 110.490 108.800 0.075 0.000 2.321 298 G HA2 0.332 4.336 3.960 0.075 0.000 0.237 298 G HA3 0.332 4.336 3.960 0.075 0.000 0.237 298 G C 0.989 175.922 174.900 0.055 0.000 1.282 298 G CA 0.609 45.750 45.100 0.069 0.000 0.886 298 G HN 0.982 nan 8.290 nan 0.000 0.528 299 G N 1.266 110.089 108.800 0.038 0.000 2.213 299 G HA2 -0.145 3.859 3.960 0.075 0.000 0.226 299 G HA3 -0.145 3.859 3.960 0.075 0.000 0.226 299 G C 0.200 175.117 174.900 0.029 0.000 0.992 299 G CA 0.649 45.736 45.100 -0.022 0.000 0.632 299 G HN 1.268 nan 8.290 nan 0.000 0.511 300 M N 0.251 119.906 119.600 0.092 0.000 2.575 300 M HA 0.833 5.357 4.480 0.075 0.000 0.284 300 M C -1.963 174.421 176.300 0.139 0.000 1.253 300 M CA -0.856 54.535 55.300 0.152 0.000 0.861 300 M CB 2.004 34.697 32.600 0.155 0.000 1.733 300 M HN 0.279 nan 8.290 nan 0.000 0.462 301 L N 2.056 123.366 121.223 0.145 0.000 2.513 301 L HA 0.685 5.069 4.340 0.075 0.000 0.261 301 L C -0.274 176.605 176.870 0.014 0.000 0.945 301 L CA -0.863 54.011 54.840 0.057 0.000 0.848 301 L CB 2.108 44.166 42.059 -0.002 0.000 1.334 301 L HN 0.961 nan 8.230 nan 0.000 0.407 302 A N 1.010 123.742 122.820 -0.146 0.000 2.346 302 A HA 0.159 4.524 4.320 0.075 0.000 0.252 302 A C 0.390 177.789 177.584 -0.310 0.000 1.089 302 A CA 0.180 52.046 52.037 -0.286 0.000 0.797 302 A CB 0.116 18.598 19.000 -0.862 0.000 1.047 302 A HN 0.779 nan 8.150 nan 0.000 0.494 303 Y N 1.204 121.343 120.300 -0.268 0.000 2.181 303 Y HA -0.306 4.288 4.550 0.074 0.000 0.288 303 Y C 1.967 177.728 175.900 -0.231 0.000 1.146 303 Y CA 2.756 60.725 58.100 -0.217 0.000 1.164 303 Y CB -0.660 37.749 38.460 -0.085 0.000 0.982 303 Y HN 0.801 nan 8.280 nan 0.000 0.515 304 Y N -0.897 119.294 120.300 -0.182 0.000 2.421 304 Y HA 0.030 4.623 4.550 0.073 0.000 0.292 304 Y C 1.728 177.493 175.900 -0.225 0.000 1.136 304 Y CA 1.034 58.962 58.100 -0.286 0.000 1.255 304 Y CB -1.126 37.214 38.460 -0.199 0.000 0.991 304 Y HN 0.185 nan 8.280 nan 0.000 0.552 305 E N 0.362 120.366 120.200 -0.327 0.000 2.230 305 E HA -0.035 4.359 4.350 0.075 0.000 0.192 305 E C 2.103 178.644 176.600 -0.098 0.000 0.987 305 E CA 0.866 57.234 56.400 -0.052 0.000 0.841 305 E CB 0.048 29.726 29.700 -0.037 0.000 0.783 305 E HN 0.401 nan 8.360 nan 0.000 0.481 306 V N 1.399 121.055 119.914 -0.430 0.000 2.346 306 V HA -0.213 3.952 4.120 0.075 0.000 0.244 306 V C 2.545 178.257 176.094 -0.636 0.000 1.037 306 V CA 1.639 63.478 62.300 -0.769 0.000 1.029 306 V CB -0.400 30.758 31.823 -1.107 0.000 0.663 306 V HN 0.598 nan 8.190 nan 0.000 0.454 307 c N -1.070 117.138 118.600 -0.654 0.000 2.485 307 c HA 0.049 4.664 4.570 0.075 0.000 0.283 307 c C 2.611 176.575 174.090 -0.210 0.000 1.478 307 c CA 0.573 56.615 56.329 -0.478 0.000 1.741 307 c CB -1.430 40.711 42.510 -0.614 0.000 1.675 307 c HN 0.447 nan 8.230 nan 0.000 0.573 308 S N -1.625 114.013 115.700 -0.102 0.000 2.535 308 S HA 0.195 4.710 4.470 0.075 0.000 0.214 308 S C 0.146 174.835 174.600 0.149 0.000 0.980 308 S CA -0.523 57.701 58.200 0.039 0.000 0.907 308 S CB -0.308 62.951 63.200 0.098 0.000 0.790 308 S HN 0.746 nan 8.310 nan 0.000 0.510 309 W N 3.391 124.607 121.300 -0.140 0.000 2.397 309 W HA 0.402 5.107 4.660 0.074 0.000 0.327 309 W C 0.541 177.003 176.519 -0.096 0.000 1.421 309 W CA -0.502 56.776 57.345 -0.112 0.000 1.288 309 W CB -0.277 29.096 29.460 -0.145 0.000 1.312 309 W HN 0.131 nan 8.180 nan 0.000 0.559 310 K N 2.111 122.535 120.400 0.039 0.000 2.159 310 K HA 0.636 5.001 4.320 0.075 0.000 0.266 310 K C 0.850 177.436 176.600 -0.023 0.000 0.975 310 K CA -0.227 56.061 56.287 0.001 0.000 0.865 310 K CB 1.115 nan 32.500 nan 0.000 1.087 310 K HN 1.281 nan 8.250 nan 0.000 0.446 311 G N -0.428 108.365 108.800 -0.011 0.000 2.143 311 G HA2 0.147 4.151 3.960 0.075 0.000 0.248 311 G HA3 0.147 4.151 3.960 0.075 0.000 0.248 311 G C 0.443 175.335 174.900 -0.014 0.000 0.991 311 G CA 0.812 45.901 45.100 -0.019 0.000 0.689 311 G HN 1.926 nan 8.290 nan 0.000 0.522 312 A N -0.684 122.146 122.820 0.018 0.000 2.282 312 A HA 0.879 5.243 4.320 0.075 0.000 0.319 312 A C 0.374 177.865 177.584 -0.155 0.000 1.121 312 A CA 0.449 52.501 52.037 0.025 0.000 0.836 312 A CB 1.085 20.285 19.000 0.332 0.000 1.146 312 A HN 0.710 nan 8.150 nan 0.000 0.494 313 T N 1.628 115.911 114.554 -0.452 0.000 2.770 313 T HA 0.406 4.800 4.350 0.075 0.000 0.283 313 T C -0.226 174.113 174.700 -0.602 0.000 0.988 313 T CA -0.429 61.320 62.100 -0.585 0.000 0.957 313 T CB 0.832 69.196 68.868 -0.840 0.000 0.930 313 T HN 0.630 nan 8.240 nan 0.000 0.443 314 K N 3.008 123.211 120.400 -0.328 0.000 2.156 314 K HA 0.419 4.784 4.320 0.075 0.000 0.271 314 K C -0.601 175.808 176.600 -0.318 0.000 0.995 314 K CA -0.629 55.493 56.287 -0.275 0.000 0.890 314 K CB 0.615 33.042 32.500 -0.123 0.000 1.073 314 K HN 0.424 nan 8.250 nan 0.000 0.454 315 Q N 2.632 122.122 119.800 -0.517 0.000 2.421 315 Q HA 0.392 4.777 4.340 0.075 0.000 0.280 315 Q C -1.020 174.668 176.000 -0.520 0.000 1.085 315 Q CA -0.795 54.682 55.803 -0.542 0.000 0.807 315 Q CB 2.316 30.590 28.738 -0.773 0.000 1.405 315 Q HN 0.623 nan 8.270 nan 0.000 0.419 316 R N 1.031 121.377 120.500 -0.258 0.000 2.514 316 R HA 0.585 4.970 4.340 0.075 0.000 0.301 316 R C -0.110 176.184 176.300 -0.011 0.000 0.962 316 R CA -0.711 55.302 56.100 -0.144 0.000 0.882 316 R CB 1.353 31.595 30.300 -0.097 0.000 1.143 316 R HN 0.501 nan 8.270 nan 0.000 0.452 317 I N 4.396 124.999 120.570 0.055 0.000 2.269 317 I HA -0.024 4.191 4.170 0.075 0.000 0.293 317 I C 1.357 177.501 176.117 0.045 0.000 1.106 317 I CA -0.351 61.021 61.300 0.120 0.000 1.248 317 I CB 0.959 39.047 38.000 0.146 0.000 1.444 317 I HN 0.437 nan 8.210 nan 0.000 0.497 318 Q N 3.286 123.114 119.800 0.046 0.000 2.065 318 Q HA -0.259 4.125 4.340 0.075 0.000 0.213 318 Q C 1.365 177.390 176.000 0.041 0.000 1.012 318 Q CA 2.036 57.858 55.803 0.032 0.000 0.876 318 Q CB -0.200 28.557 28.738 0.032 0.000 0.954 318 Q HN 0.621 nan 8.270 nan 0.000 0.413 319 D N 0.574 121.001 120.400 0.045 0.000 2.103 319 D HA -0.171 4.514 4.640 0.075 0.000 0.190 319 D C 1.919 178.279 176.300 0.100 0.000 0.997 319 D CA 1.455 55.489 54.000 0.056 0.000 0.833 319 D CB -0.248 40.578 40.800 0.043 0.000 0.961 319 D HN 0.443 nan 8.370 nan 0.000 0.447 320 Q N 0.046 119.875 119.800 0.048 0.000 2.444 320 Q HA 0.026 4.410 4.340 0.075 0.000 0.206 320 Q C 0.045 175.991 176.000 -0.090 0.000 0.948 320 Q CA 0.171 55.965 55.803 -0.015 0.000 0.946 320 Q CB 0.375 29.070 28.738 -0.071 0.000 1.027 320 Q HN 0.105 nan 8.270 nan 0.000 0.513 321 K N -0.567 119.812 120.400 -0.035 0.000 3.088 321 K HA -0.150 4.215 4.320 0.075 0.000 0.273 321 K C -0.253 176.264 176.600 -0.139 0.000 1.111 321 K CA 0.988 57.240 56.287 -0.059 0.000 0.803 321 K CB -2.719 29.761 32.500 -0.035 0.000 1.226 321 K HN 0.330 nan 8.250 nan 0.000 0.485 322 V N -3.265 116.522 119.914 -0.212 0.000 3.074 322 V HA 0.867 5.032 4.120 0.075 0.000 0.314 322 V C -2.523 173.423 176.094 -0.246 0.000 1.117 322 V CA -2.186 59.921 62.300 -0.321 0.000 1.014 322 V CB 2.978 34.358 31.823 -0.737 0.000 1.057 322 V HN -0.098 nan 8.190 nan 0.000 0.438 323 P HA 0.624 nan 4.420 nan 0.000 0.287 323 P C -2.101 175.022 177.300 -0.296 0.000 1.290 323 P CA -0.467 62.419 63.100 -0.357 0.000 0.889 323 P CB 1.998 33.365 31.700 -0.555 0.000 1.190 324 Y N -1.729 118.392 120.300 -0.299 0.000 2.597 324 Y HA 0.841 5.435 4.550 0.074 0.000 0.340 324 Y C -1.301 174.462 175.900 -0.228 0.000 1.097 324 Y CA -1.514 56.358 58.100 -0.380 0.000 1.037 324 Y CB 0.567 38.596 38.460 -0.719 0.000 1.305 324 Y HN 0.469 nan 8.280 nan 0.000 0.463 325 I N 1.752 122.251 120.570 -0.117 0.000 2.769 325 I HA 0.881 5.096 4.170 0.075 0.000 0.298 325 I C -1.575 174.497 176.117 -0.075 0.000 1.128 325 I CA -1.586 59.606 61.300 -0.180 0.000 1.031 325 I CB 1.476 39.337 38.000 -0.231 0.000 1.235 325 I HN 0.973 nan 8.210 nan 0.000 0.423 326 F N 2.015 122.034 119.950 0.114 0.000 2.643 326 F HA 0.965 5.536 4.527 0.074 0.000 0.314 326 F C -0.611 175.435 175.800 0.411 0.000 1.096 326 F CA -1.700 56.506 58.000 0.343 0.000 0.953 326 F CB 1.789 40.978 39.000 0.316 0.000 1.345 326 F HN 0.795 nan 8.300 nan 0.000 0.468 327 R N 2.198 123.072 120.500 0.623 0.000 2.542 327 R HA 0.270 4.655 4.340 0.075 0.000 0.284 327 R C -1.000 175.452 176.300 0.252 0.000 1.167 327 R CA -0.174 56.108 56.100 0.303 0.000 1.000 327 R CB 0.946 31.260 30.300 0.023 0.000 1.229 327 R HN 0.996 nan 8.270 nan 0.000 0.416 328 D N 2.149 122.699 120.400 0.249 0.000 3.996 328 D HA -0.314 4.371 4.640 0.075 0.000 0.140 328 D C 0.328 176.741 176.300 0.188 0.000 0.829 328 D CA 2.073 56.171 54.000 0.164 0.000 1.111 328 D CB -0.675 40.169 40.800 0.074 0.000 0.516 328 D HN 0.770 nan 8.370 nan 0.000 0.517 329 N N 1.693 120.480 118.700 0.146 0.000 2.268 329 N HA -0.017 4.768 4.740 0.075 0.000 0.204 329 N C -0.251 175.397 175.510 0.230 0.000 1.124 329 N CA 0.414 53.556 53.050 0.153 0.000 0.838 329 N CB 0.256 38.802 38.487 0.097 0.000 0.994 329 N HN 0.222 nan 8.380 nan 0.000 0.489 330 Q N 0.177 120.160 119.800 0.305 0.000 2.256 330 Q HA 0.315 4.700 4.340 0.075 0.000 0.257 330 Q C -1.426 174.996 176.000 0.703 0.000 0.936 330 Q CA -0.232 55.843 55.803 0.453 0.000 0.903 330 Q CB 1.894 30.843 28.738 0.352 0.000 1.263 330 Q HN 0.451 nan 8.270 nan 0.000 0.440 331 W N 2.534 124.106 121.300 0.453 0.000 2.957 331 W HA 0.573 5.277 4.660 0.074 0.000 0.336 331 W C -1.557 175.165 176.519 0.339 0.000 1.087 331 W CA -0.533 57.050 57.345 0.396 0.000 1.235 331 W CB 1.365 30.949 29.460 0.207 0.000 1.399 331 W HN 0.293 nan 8.180 nan 0.000 0.480 332 V N 5.130 125.054 119.914 0.015 0.000 2.569 332 V HA 0.664 4.828 4.120 0.075 0.000 0.301 332 V C 0.180 176.112 176.094 -0.270 0.000 1.044 332 V CA -0.801 61.483 62.300 -0.026 0.000 0.874 332 V CB 1.507 33.145 31.823 -0.308 0.000 1.002 332 V HN 0.738 nan 8.190 nan 0.000 0.424 333 G N 4.105 112.865 108.800 -0.066 0.000 2.319 333 G HA2 0.706 4.711 3.960 0.075 0.000 0.308 333 G HA3 0.706 4.711 3.960 0.075 0.000 0.308 333 G C -0.945 173.797 174.900 -0.264 0.000 1.117 333 G CA -0.210 44.720 45.100 -0.283 0.000 0.903 333 G HN 0.710 nan 8.290 nan 0.000 0.436 334 F N -0.006 119.787 119.950 -0.261 0.000 2.894 334 F HA 0.800 5.372 4.527 0.074 0.000 0.332 334 F C -1.254 174.627 175.800 0.134 0.000 1.192 334 F CA -1.958 55.976 58.000 -0.109 0.000 0.980 334 F CB 1.134 40.067 39.000 -0.112 0.000 1.448 334 F HN 0.306 nan 8.300 nan 0.000 0.514 335 D N 0.294 120.754 120.400 0.101 0.000 2.498 335 D HA 0.420 5.105 4.640 0.075 0.000 0.247 335 D C -1.363 174.848 176.300 -0.148 0.000 1.070 335 D CA -0.268 53.696 54.000 -0.060 0.000 0.842 335 D CB 1.695 42.557 40.800 0.103 0.000 1.361 335 D HN 0.662 nan 8.370 nan 0.000 0.484 336 D N 0.239 120.503 120.400 -0.226 0.000 2.621 336 D HA 0.188 4.872 4.640 0.075 0.000 0.255 336 D C 1.015 177.143 176.300 -0.287 0.000 1.122 336 D CA -0.730 53.168 54.000 -0.171 0.000 1.096 336 D CB 0.288 41.133 40.800 0.075 0.000 1.282 336 D HN 0.127 nan 8.370 nan 0.000 0.619 337 V N -0.229 119.575 119.914 -0.183 0.000 2.380 337 V HA -0.251 3.913 4.120 0.075 0.000 0.251 337 V C 2.413 178.510 176.094 0.005 0.000 1.063 337 V CA 2.468 64.713 62.300 -0.092 0.000 1.055 337 V CB -0.786 31.024 31.823 -0.022 0.000 0.657 337 V HN 0.669 nan 8.190 nan 0.000 0.455 338 E N 0.408 120.605 120.200 -0.005 0.000 2.051 338 E HA -0.218 4.176 4.350 0.075 0.000 0.192 338 E C 2.382 179.003 176.600 0.035 0.000 0.991 338 E CA 1.665 58.073 56.400 0.014 0.000 0.799 338 E CB -0.119 29.575 29.700 -0.010 0.000 0.748 338 E HN 0.765 nan 8.360 nan 0.000 0.449 339 S N -0.247 115.465 115.700 0.020 0.000 2.383 339 S HA -0.128 4.387 4.470 0.075 0.000 0.227 339 S C 1.883 176.604 174.600 0.202 0.000 1.026 339 S CA 0.602 58.836 58.200 0.056 0.000 0.981 339 S CB -0.509 62.694 63.200 0.005 0.000 0.818 339 S HN 0.193 nan 8.310 nan 0.000 0.472 340 F N 2.590 122.520 119.950 -0.034 0.000 2.134 340 F HA 0.132 4.703 4.527 0.073 0.000 0.299 340 F C 2.428 178.231 175.800 0.005 0.000 1.097 340 F CA 0.638 58.631 58.000 -0.010 0.000 1.264 340 F CB -0.583 38.407 39.000 -0.017 0.000 1.001 340 F HN 0.227 nan 8.300 nan 0.000 0.479 341 K N -0.830 119.686 120.400 0.193 0.000 2.097 341 K HA -0.124 4.241 4.320 0.075 0.000 0.206 341 K C 1.937 178.587 176.600 0.084 0.000 1.049 341 K CA 1.829 58.182 56.287 0.110 0.000 0.933 341 K CB -0.519 32.031 32.500 0.084 0.000 0.717 341 K HN 0.179 nan 8.250 nan 0.000 0.442 342 T N 1.360 115.961 114.554 0.078 0.000 2.821 342 T HA -0.085 4.310 4.350 0.075 0.000 0.267 342 T C 1.605 176.346 174.700 0.068 0.000 1.046 342 T CA 1.167 63.306 62.100 0.065 0.000 1.139 342 T CB -0.001 68.889 68.868 0.036 0.000 0.871 342 T HN 0.222 nan 8.240 nan 0.000 0.454 343 K N 0.572 120.997 120.400 0.041 0.000 2.217 343 K HA 0.060 4.425 4.320 0.075 0.000 0.202 343 K C 2.189 178.840 176.600 0.086 0.000 1.051 343 K CA 0.547 56.850 56.287 0.026 0.000 0.952 343 K CB -0.105 32.367 32.500 -0.047 0.000 0.736 343 K HN 0.161 nan 8.250 nan 0.000 0.453 344 V N 0.603 120.547 119.914 0.049 0.000 2.453 344 V HA -0.192 3.973 4.120 0.075 0.000 0.247 344 V C 2.337 178.467 176.094 0.058 0.000 1.048 344 V CA 1.741 64.063 62.300 0.037 0.000 1.049 344 V CB -0.034 31.801 31.823 0.021 0.000 0.672 344 V HN 0.326 nan 8.190 nan 0.000 0.457 345 S N -0.878 114.869 115.700 0.078 0.000 2.368 345 S HA -0.257 4.258 4.470 0.075 0.000 0.225 345 S C 2.022 176.676 174.600 0.090 0.000 1.030 345 S CA 1.912 60.157 58.200 0.074 0.000 0.999 345 S CB -0.427 62.824 63.200 0.084 0.000 0.844 345 S HN 0.681 nan 8.310 nan 0.000 0.459 346 Y N 2.864 123.173 120.300 0.014 0.000 2.145 346 Y HA -0.129 4.465 4.550 0.074 0.000 0.286 346 Y C 1.966 177.874 175.900 0.013 0.000 1.145 346 Y CA 1.990 60.103 58.100 0.021 0.000 1.148 346 Y CB -0.602 37.849 38.460 -0.014 0.000 0.981 346 Y HN 0.410 nan 8.280 nan 0.000 0.507 347 L N -0.023 121.216 121.223 0.027 0.000 2.083 347 L HA -0.081 4.304 4.340 0.075 0.000 0.209 347 L C 1.996 178.799 176.870 -0.111 0.000 1.083 347 L CA 1.867 56.668 54.840 -0.066 0.000 0.752 347 L CB -1.020 41.064 42.059 0.041 0.000 0.899 347 L HN -0.024 nan 8.230 nan 0.000 0.433 348 K N -0.057 120.305 120.400 -0.064 0.000 2.026 348 K HA -0.156 4.209 4.320 0.075 0.000 0.208 348 K C 2.259 178.810 176.600 -0.081 0.000 1.048 348 K CA 1.982 58.237 56.287 -0.053 0.000 0.929 348 K CB -0.319 32.168 32.500 -0.023 0.000 0.713 348 K HN 0.523 nan 8.250 nan 0.000 0.439 349 Q N 0.484 120.220 119.800 -0.106 0.000 2.226 349 Q HA -0.108 4.277 4.340 0.075 0.000 0.204 349 Q C 1.450 177.356 176.000 -0.157 0.000 0.975 349 Q CA 1.021 56.757 55.803 -0.112 0.000 0.866 349 Q CB 0.173 28.852 28.738 -0.098 0.000 0.915 349 Q HN 0.075 nan 8.270 nan 0.000 0.440 350 K N -0.719 119.530 120.400 -0.251 0.000 2.444 350 K HA 0.080 4.445 4.320 0.075 0.000 0.193 350 K C 0.794 177.326 176.600 -0.113 0.000 1.024 350 K CA 0.700 56.854 56.287 -0.221 0.000 1.077 350 K CB 0.562 32.852 32.500 -0.351 0.000 0.833 350 K HN 0.322 nan 8.250 nan 0.000 0.517 351 G N 2.302 111.047 108.800 -0.091 0.000 2.273 351 G HA2 -0.257 3.747 3.960 0.075 0.000 0.280 351 G HA3 -0.257 3.747 3.960 0.075 0.000 0.280 351 G C 0.066 174.945 174.900 -0.036 0.000 1.047 351 G CA 0.108 45.178 45.100 -0.050 0.000 0.869 351 G HN 0.198 nan 8.290 nan 0.000 0.502 352 L N -0.832 120.365 121.223 -0.043 0.000 2.456 352 L HA 0.509 4.894 4.340 0.075 0.000 0.257 352 L C 2.022 178.880 176.870 -0.020 0.000 1.162 352 L CA -0.063 54.766 54.840 -0.020 0.000 0.808 352 L CB 0.499 42.550 42.059 -0.013 0.000 1.136 352 L HN 0.171 nan 8.230 nan 0.000 0.466 353 G N -0.128 108.663 108.800 -0.015 0.000 2.559 353 G HA2 0.334 4.339 3.960 0.075 0.000 0.216 353 G HA3 0.334 4.339 3.960 0.075 0.000 0.216 353 G C 0.597 175.460 174.900 -0.062 0.000 1.126 353 G CA 0.735 45.815 45.100 -0.034 0.000 0.778 353 G HN 0.986 nan 8.290 nan 0.000 0.543 354 G N -1.813 106.956 108.800 -0.051 0.000 2.339 354 G HA2 0.557 4.562 3.960 0.075 0.000 0.275 354 G HA3 0.557 4.562 3.960 0.075 0.000 0.275 354 G C -1.189 173.682 174.900 -0.047 0.000 1.323 354 G CA -0.187 44.878 45.100 -0.060 0.000 0.927 354 G HN 1.086 nan 8.290 nan 0.000 0.486 355 A N -0.495 122.293 122.820 -0.052 0.000 2.380 355 A HA 0.913 5.278 4.320 0.075 0.000 0.315 355 A C -0.211 177.366 177.584 -0.012 0.000 1.101 355 A CA -0.356 51.658 52.037 -0.038 0.000 0.771 355 A CB 1.948 20.906 19.000 -0.070 0.000 1.287 355 A HN 1.723 nan 8.150 nan 0.000 0.436 356 M N 1.998 121.628 119.600 0.049 0.000 2.591 356 M HA 0.722 5.247 4.480 0.075 0.000 0.306 356 M C -2.128 174.304 176.300 0.221 0.000 1.190 356 M CA -0.786 54.604 55.300 0.150 0.000 0.889 356 M CB 1.669 34.413 32.600 0.239 0.000 1.728 356 M HN 0.912 nan 8.290 nan 0.000 0.458 357 V N 5.200 125.298 119.914 0.307 0.000 2.686 357 V HA 0.654 4.819 4.120 0.075 0.000 0.306 357 V C -2.349 174.025 176.094 0.467 0.000 1.065 357 V CA -0.317 62.184 62.300 0.336 0.000 0.894 357 V CB 2.322 34.278 31.823 0.222 0.000 1.004 357 V HN 0.905 nan 8.190 nan 0.000 0.424 358 W N 7.982 129.418 121.300 0.225 0.000 2.424 358 W HA 0.832 5.533 4.660 0.068 0.000 0.318 358 W C -0.827 175.767 176.519 0.125 0.000 1.016 358 W CA -0.106 57.305 57.345 0.111 0.000 1.268 358 W CB 1.642 31.065 29.460 -0.061 0.000 1.297 358 W HN 0.936 nan 8.180 nan 0.000 0.428 359 A N 4.812 127.522 122.820 -0.183 0.000 2.566 359 A HA 0.487 4.851 4.320 0.075 0.000 0.292 359 A C 0.232 177.648 177.584 -0.280 0.000 1.112 359 A CA -0.663 51.061 52.037 -0.521 0.000 0.707 359 A CB 1.418 19.579 19.000 -1.399 0.000 1.302 359 A HN 0.613 nan 8.150 nan 0.000 0.409 360 L N -0.034 121.006 121.223 -0.306 0.000 2.043 360 L HA -0.242 4.143 4.340 0.075 0.000 0.212 360 L C 1.985 178.652 176.870 -0.338 0.000 1.075 360 L CA 2.519 57.256 54.840 -0.171 0.000 0.752 360 L CB -0.516 41.414 42.059 -0.215 0.000 0.891 360 L HN 0.990 nan 8.230 nan 0.000 0.432 361 D N -0.942 118.948 120.400 -0.850 0.000 2.363 361 D HA -0.123 4.562 4.640 0.075 0.000 0.220 361 D C 1.835 178.166 176.300 0.052 0.000 0.994 361 D CA 0.651 54.200 54.000 -0.752 0.000 0.890 361 D CB -0.144 40.039 40.800 -1.028 0.000 0.906 361 D HN 0.337 nan 8.370 nan 0.000 0.530 362 L N -0.582 120.662 121.223 0.035 0.000 2.513 362 L HA 0.182 4.566 4.340 0.075 0.000 0.222 362 L C 0.922 177.979 176.870 0.311 0.000 1.096 362 L CA -0.207 54.737 54.840 0.173 0.000 0.857 362 L CB -0.115 41.980 42.059 0.060 0.000 1.026 362 L HN 0.046 nan 8.230 nan 0.000 0.469 363 D N 0.314 120.922 120.400 0.346 0.000 2.377 363 D HA -0.041 4.644 4.640 0.075 0.000 0.245 363 D C -0.116 176.448 176.300 0.439 0.000 1.196 363 D CA -0.225 53.995 54.000 0.366 0.000 0.962 363 D CB 0.991 42.000 40.800 0.348 0.000 1.127 363 D HN -0.151 nan 8.370 nan 0.000 0.471 364 D N 1.238 121.843 120.400 0.341 0.000 2.767 364 D HA -0.016 4.669 4.640 0.075 0.000 0.231 364 D C 1.087 177.256 176.300 -0.217 0.000 1.105 364 D CA -0.283 53.754 54.000 0.061 0.000 1.024 364 D CB -1.107 39.746 40.800 0.089 0.000 1.123 364 D HN 0.374 nan 8.370 nan 0.000 0.470 365 F N 0.423 120.204 119.950 -0.281 0.000 2.236 365 F HA -0.121 4.454 4.527 0.080 0.000 0.302 365 F C 1.640 177.097 175.800 -0.572 0.000 1.073 365 F CA 1.013 58.538 58.000 -0.790 0.000 1.336 365 F CB -0.580 38.124 39.000 -0.493 0.000 1.040 365 F HN 0.204 nan 8.300 nan 0.000 0.507 366 A N 0.140 122.466 122.820 -0.823 0.000 2.387 366 A HA 0.521 4.885 4.320 0.075 0.000 0.234 366 A C 1.867 179.246 177.584 -0.342 0.000 1.253 366 A CA 0.280 52.024 52.037 -0.489 0.000 0.894 366 A CB -1.145 17.499 19.000 -0.594 0.000 0.963 366 A HN 1.018 nan 8.150 nan 0.000 0.508 367 G N -2.617 105.993 108.800 -0.317 0.000 2.296 367 G HA2 -0.280 3.724 3.960 0.075 0.000 0.282 367 G HA3 -0.280 3.724 3.960 0.075 0.000 0.282 367 G C 0.694 175.484 174.900 -0.183 0.000 1.014 367 G CA 0.869 45.861 45.100 -0.180 0.000 0.812 367 G HN 1.353 nan 8.290 nan 0.000 0.508 368 F N -0.856 118.931 119.950 -0.271 0.000 2.530 368 F HA 0.458 5.029 4.527 0.075 0.000 0.292 368 F C 2.475 178.164 175.800 -0.185 0.000 1.109 368 F CA 1.623 59.486 58.000 -0.228 0.000 1.450 368 F CB -0.262 38.563 39.000 -0.292 0.000 1.114 368 F HN 0.397 nan 8.300 nan 0.000 0.560 369 S N -1.872 113.709 115.700 -0.199 0.000 2.468 369 S HA -0.027 4.488 4.470 0.075 0.000 0.226 369 S C 1.681 176.220 174.600 -0.101 0.000 1.051 369 S CA 1.162 59.284 58.200 -0.129 0.000 0.943 369 S CB -0.458 62.683 63.200 -0.098 0.000 0.810 369 S HN 0.660 nan 8.310 nan 0.000 0.509 370 c N 1.362 119.906 118.600 -0.094 0.000 2.799 370 c HA 0.395 5.010 4.570 0.075 0.000 0.267 370 c C 0.979 175.051 174.090 -0.030 0.000 1.257 370 c CA -0.694 55.591 56.329 -0.073 0.000 1.702 370 c CB -1.531 40.956 42.510 -0.038 0.000 1.934 370 c HN 0.740 nan 8.230 nan 0.000 0.594 371 N N 0.994 119.674 118.700 -0.034 0.000 2.740 371 N HA -0.217 4.568 4.740 0.075 0.000 0.248 371 N C 0.238 175.751 175.510 0.005 0.000 1.062 371 N CA 0.680 53.718 53.050 -0.020 0.000 0.704 371 N CB -1.135 37.340 38.487 -0.020 0.000 0.968 371 N HN 0.731 nan 8.380 nan 0.000 0.547 372 Q N -0.776 119.037 119.800 0.021 0.000 2.118 372 Q HA 0.368 4.753 4.340 0.075 0.000 0.219 372 Q C 0.858 176.884 176.000 0.043 0.000 0.794 372 Q CA 0.074 55.903 55.803 0.044 0.000 1.035 372 Q CB 1.074 29.863 28.738 0.085 0.000 1.177 372 Q HN 0.572 nan 8.270 nan 0.000 0.478 373 G N 1.638 110.451 108.800 0.021 0.000 2.660 373 G HA2 -0.235 3.769 3.960 0.075 0.000 0.247 373 G HA3 -0.235 3.769 3.960 0.075 0.000 0.247 373 G C -0.899 174.014 174.900 0.021 0.000 1.328 373 G CA -0.978 44.135 45.100 0.022 0.000 0.884 373 G HN 0.197 nan 8.290 nan 0.000 0.531 374 R N -0.935 119.589 120.500 0.040 0.000 2.490 374 R HA 0.447 4.832 4.340 0.075 0.000 0.280 374 R C 0.006 176.412 176.300 0.175 0.000 1.077 374 R CA -0.050 56.071 56.100 0.036 0.000 1.065 374 R CB 0.107 30.458 30.300 0.085 0.000 1.003 374 R HN 0.713 nan 8.270 nan 0.000 0.470 375 Y N 0.212 120.587 120.300 0.125 0.000 2.980 375 Y HA -0.219 4.375 4.550 0.072 0.000 0.199 375 Y C -1.765 174.191 175.900 0.094 0.000 1.319 375 Y CA -0.555 57.630 58.100 0.142 0.000 0.877 375 Y CB -1.295 37.254 38.460 0.148 0.000 1.259 375 Y HN 0.669 nan 8.280 nan 0.000 0.437 376 P HA -0.229 nan 4.420 nan 0.000 0.214 376 P C 1.683 179.005 177.300 0.037 0.000 1.163 376 P CA 1.722 64.883 63.100 0.101 0.000 0.889 376 P CB 0.161 31.931 31.700 0.116 0.000 0.790 377 L N -1.500 119.684 121.223 -0.064 0.000 2.027 377 L HA -0.112 4.272 4.340 0.075 0.000 0.206 377 L C 2.496 179.513 176.870 0.245 0.000 1.074 377 L CA 1.420 56.181 54.840 -0.132 0.000 0.745 377 L CB -0.879 40.880 42.059 -0.501 0.000 0.898 377 L HN -0.092 nan 8.230 nan 0.000 0.433 378 I N -0.473 120.257 120.570 0.267 0.000 2.394 378 I HA -0.244 3.970 4.170 0.075 0.000 0.251 378 I C 2.609 178.818 176.117 0.153 0.000 1.136 378 I CA 0.772 62.215 61.300 0.239 0.000 1.425 378 I CB -0.215 37.892 38.000 0.179 0.000 1.079 378 I HN 0.297 nan 8.210 nan 0.000 0.425 379 Q N 1.024 120.918 119.800 0.157 0.000 2.119 379 Q HA -0.153 4.232 4.340 0.075 0.000 0.201 379 Q C 2.080 178.141 176.000 0.101 0.000 0.972 379 Q CA 2.098 57.968 55.803 0.111 0.000 0.847 379 Q CB -0.401 28.414 28.738 0.129 0.000 0.903 379 Q HN 0.372 nan 8.270 nan 0.000 0.433 380 T N 0.780 115.411 114.554 0.129 0.000 2.708 380 T HA -0.105 4.290 4.350 0.075 0.000 0.266 380 T C 1.688 176.463 174.700 0.125 0.000 1.037 380 T CA 1.363 63.539 62.100 0.127 0.000 1.146 380 T CB -0.277 68.684 68.868 0.156 0.000 0.865 380 T HN 0.232 nan 8.240 nan 0.000 0.435 381 L N 0.519 121.835 121.223 0.155 0.000 2.012 381 L HA -0.139 4.246 4.340 0.075 0.000 0.210 381 L C 2.907 179.801 176.870 0.040 0.000 1.073 381 L CA 1.554 56.438 54.840 0.073 0.000 0.748 381 L CB -0.541 41.538 42.059 0.034 0.000 0.891 381 L HN 0.183 nan 8.230 nan 0.000 0.431 382 R N 0.094 120.619 120.500 0.042 0.000 2.073 382 R HA -0.212 4.173 4.340 0.075 0.000 0.234 382 R C 2.319 178.632 176.300 0.021 0.000 1.134 382 R CA 1.811 57.922 56.100 0.019 0.000 0.952 382 R CB -0.162 30.145 30.300 0.011 0.000 0.850 382 R HN 0.433 nan 8.270 nan 0.000 0.433 383 Q N -0.291 119.530 119.800 0.035 0.000 2.050 383 Q HA -0.163 4.221 4.340 0.075 0.000 0.202 383 Q C 2.024 178.041 176.000 0.029 0.000 0.980 383 Q CA 1.534 57.356 55.803 0.032 0.000 0.840 383 Q CB 0.046 28.809 28.738 0.041 0.000 0.898 383 Q HN 0.336 nan 8.270 nan 0.000 0.424 384 E N 0.576 120.798 120.200 0.037 0.000 2.106 384 E HA -0.122 4.273 4.350 0.075 0.000 0.192 384 E C 2.041 178.653 176.600 0.019 0.000 0.984 384 E CA 0.796 57.215 56.400 0.033 0.000 0.806 384 E CB -0.103 29.624 29.700 0.044 0.000 0.750 384 E HN 0.388 nan 8.360 nan 0.000 0.458 385 L N 0.643 121.873 121.223 0.012 0.000 2.217 385 L HA -0.057 4.328 4.340 0.075 0.000 0.211 385 L C 1.271 178.141 176.870 -0.000 0.000 1.107 385 L CA 0.396 55.236 54.840 0.001 0.000 0.783 385 L CB -0.033 42.021 42.059 -0.008 0.000 0.919 385 L HN -0.098 nan 8.230 nan 0.000 0.442 386 S N 0.000 115.702 115.700 0.004 0.000 2.498 386 S HA 0.000 4.515 4.470 0.075 0.000 0.327 386 S CA 0.000 58.201 58.200 0.002 0.000 1.107 386 S CB 0.000 63.200 63.200 0.001 0.000 0.593 386 S HN 0.000 nan 8.310 nan 0.000 0.517