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 2wb1_1_D DATA FIRST_RESID 2 DATA SEQUENCE SINLLHKDDK RIDLVFEGYP LEFVNAIRRA AMLYVPVMSI DDVYFIENNS DATA SEQUENCE PLYDEILAHR LALIPFTSEE ALDTYRWPEE cIDcXXXcEK cYTKIYIEAE DATA SEQUENCE ALNEPKMLYS KDIKSEDPSI VPISGDIPIV LLGANQKISL EARLRLGYGK DATA SEQUENCE EHAKFIPVSL AIVRYYPKVE ILGNcEKGAT VCPEGVFELK DGKLSVKNEL DATA SEQUENCE ACTLCEECLR YcNGLIRISS VEDKYILELE SVGSLKPERI LLEAGKSIIR DATA SEQUENCE KIEELEKKLV EVI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.666 174.600 0.110 0.000 1.055 2 S CA 0.000 58.284 58.200 0.141 0.000 1.107 2 S CB 0.000 63.227 63.200 0.044 0.000 0.593 3 I N 2.651 123.276 120.570 0.092 0.000 2.291 3 I HA 0.411 4.587 4.170 0.010 0.000 0.292 3 I C -0.077 175.976 176.117 -0.106 0.000 1.064 3 I CA -0.112 61.115 61.300 -0.121 0.000 1.269 3 I CB 0.398 38.303 38.000 -0.159 0.000 1.418 3 I HN 0.325 nan 8.210 nan 0.000 0.485 4 N N 6.319 124.941 118.700 -0.131 0.000 2.242 4 N HA 0.523 5.269 4.740 0.010 0.000 0.292 4 N C -0.759 174.703 175.510 -0.079 0.000 1.125 4 N CA -0.727 52.276 53.050 -0.078 0.000 0.783 4 N CB 2.614 41.078 38.487 -0.038 0.000 1.558 4 N HN 0.293 nan 8.380 nan 0.000 0.472 5 L N 1.078 122.272 121.223 -0.047 0.000 2.467 5 L HA 0.166 4.512 4.340 0.010 0.000 0.270 5 L C 1.367 178.242 176.870 0.008 0.000 1.205 5 L CA -0.029 54.795 54.840 -0.027 0.000 0.828 5 L CB 0.464 42.511 42.059 -0.019 0.000 1.101 5 L HN 0.494 nan 8.230 nan 0.000 0.479 6 L N 0.606 121.852 121.223 0.039 0.000 2.766 6 L HA 0.337 4.683 4.340 0.010 0.000 0.241 6 L C -0.152 176.812 176.870 0.156 0.000 1.080 6 L CA 0.498 55.386 54.840 0.080 0.000 0.909 6 L CB 0.369 42.476 42.059 0.079 0.000 1.277 6 L HN 0.593 nan 8.230 nan 0.000 0.510 7 H N 0.387 119.458 119.070 0.002 0.000 3.120 7 H HA 0.265 4.819 4.556 -0.003 0.000 0.314 7 H C -1.704 173.626 175.328 0.002 0.000 1.151 7 H CA -0.570 55.480 56.048 0.003 0.000 1.404 7 H CB 1.346 31.111 29.762 0.005 0.000 2.031 7 H HN -0.066 nan 8.280 nan 0.000 0.513 8 K N 4.538 124.781 120.400 -0.262 0.000 2.834 8 K HA 0.150 4.476 4.320 0.010 0.000 0.259 8 K C -1.264 175.218 176.600 -0.196 0.000 1.158 8 K CA -0.302 55.898 56.287 -0.144 0.000 1.068 8 K CB 0.613 33.072 32.500 -0.068 0.000 1.324 8 K HN 0.698 nan 8.250 nan 0.000 0.552 9 D N 0.718 121.005 120.400 -0.188 0.000 2.360 9 D HA 0.026 4.671 4.640 0.010 0.000 0.289 9 D C 0.907 177.177 176.300 -0.049 0.000 1.183 9 D CA -0.235 53.693 54.000 -0.121 0.000 1.082 9 D CB 0.288 41.038 40.800 -0.084 0.000 1.146 9 D HN 0.284 nan 8.370 nan 0.000 0.545 10 D N -1.446 118.940 120.400 -0.023 0.000 2.097 10 D HA -0.087 4.559 4.640 0.010 0.000 0.197 10 D C 1.135 177.436 176.300 0.002 0.000 0.984 10 D CA 1.347 55.342 54.000 -0.009 0.000 0.826 10 D CB 0.202 40.999 40.800 -0.004 0.000 0.973 10 D HN 0.286 nan 8.370 nan 0.000 0.460 11 K N -1.583 118.823 120.400 0.010 0.000 2.517 11 K HA 0.203 4.529 4.320 0.010 0.000 0.210 11 K C -0.022 176.594 176.600 0.027 0.000 1.166 11 K CA -0.312 55.986 56.287 0.017 0.000 1.030 11 K CB 1.528 34.037 32.500 0.016 0.000 0.974 11 K HN -0.100 nan 8.250 nan 0.000 0.585 12 R N 1.678 122.199 120.500 0.036 0.000 2.445 12 R HA 0.406 4.752 4.340 0.010 0.000 0.308 12 R C -1.396 174.940 176.300 0.060 0.000 0.961 12 R CA -0.481 55.653 56.100 0.058 0.000 0.862 12 R CB 1.038 31.392 30.300 0.089 0.000 1.144 12 R HN -0.036 nan 8.270 nan 0.000 0.447 13 I N 3.588 124.195 120.570 0.061 0.000 2.533 13 I HA 0.365 4.541 4.170 0.010 0.000 0.290 13 I C -1.591 174.567 176.117 0.069 0.000 1.056 13 I CA -0.655 60.677 61.300 0.053 0.000 1.057 13 I CB 2.162 40.181 38.000 0.032 0.000 1.240 13 I HN 0.791 nan 8.210 nan 0.000 0.423 14 D N 7.195 127.641 120.400 0.078 0.000 2.350 14 D HA 0.723 5.369 4.640 0.010 0.000 0.245 14 D C -0.776 175.543 176.300 0.031 0.000 1.036 14 D CA -0.088 53.957 54.000 0.075 0.000 0.848 14 D CB 2.445 43.310 40.800 0.108 0.000 1.307 14 D HN 0.323 nan 8.370 nan 0.000 0.469 15 L N 0.770 121.999 121.223 0.010 0.000 2.376 15 L HA 0.680 5.026 4.340 0.010 0.000 0.258 15 L C -1.097 175.732 176.870 -0.069 0.000 1.013 15 L CA -1.163 53.614 54.840 -0.106 0.000 0.822 15 L CB 2.356 44.246 42.059 -0.283 0.000 1.388 15 L HN 0.054 nan 8.230 nan 0.000 0.413 16 V N 1.357 121.183 119.914 -0.146 0.000 2.444 16 V HA 0.426 4.552 4.120 0.010 0.000 0.294 16 V C -0.803 175.201 176.094 -0.150 0.000 1.022 16 V CA -0.425 61.865 62.300 -0.016 0.000 0.850 16 V CB 1.518 33.386 31.823 0.074 0.000 0.992 16 V HN 0.371 nan 8.190 nan 0.000 0.426 17 F N 2.886 122.922 119.950 0.142 0.000 2.404 17 F HA 0.586 5.120 4.527 0.011 0.000 0.339 17 F C 0.476 176.320 175.800 0.072 0.000 1.105 17 F CA -0.136 57.959 58.000 0.158 0.000 1.087 17 F CB 1.439 40.588 39.000 0.247 0.000 1.143 17 F HN 0.464 nan 8.300 nan 0.000 0.491 18 E N 1.554 121.932 120.200 0.297 0.000 2.278 18 E HA 0.463 4.819 4.350 0.010 0.000 0.272 18 E C 0.363 177.016 176.600 0.089 0.000 0.890 18 E CA 0.083 56.533 56.400 0.084 0.000 0.770 18 E CB 1.720 31.398 29.700 -0.038 0.000 1.212 18 E HN 0.793 nan 8.360 nan 0.000 0.415 19 G N 3.392 112.179 108.800 -0.021 0.000 2.383 19 G HA2 -0.318 3.648 3.960 0.010 0.000 0.229 19 G HA3 -0.318 3.648 3.960 0.010 0.000 0.229 19 G C -0.370 174.444 174.900 -0.144 0.000 1.089 19 G CA 0.202 45.226 45.100 -0.127 0.000 0.640 19 G HN 0.529 nan 8.290 nan 0.000 0.510 20 Y N 3.975 124.306 120.300 0.052 0.000 2.465 20 Y HA 0.428 4.984 4.550 0.011 0.000 0.331 20 Y C -1.265 174.701 175.900 0.111 0.000 1.102 20 Y CA -1.217 56.908 58.100 0.042 0.000 1.358 20 Y CB 0.683 39.179 38.460 0.061 0.000 1.213 20 Y HN 0.132 nan 8.280 nan 0.000 0.525 21 P HA -0.034 nan 4.420 nan 0.000 0.274 21 P C 0.621 178.092 177.300 0.286 0.000 1.237 21 P CA -0.367 62.880 63.100 0.246 0.000 0.793 21 P CB 1.349 33.134 31.700 0.141 0.000 0.977 22 L N 2.141 123.511 121.223 0.246 0.000 2.013 22 L HA -0.218 4.128 4.340 0.010 0.000 0.212 22 L C 2.358 179.202 176.870 -0.043 0.000 1.073 22 L CA 2.020 56.801 54.840 -0.098 0.000 0.753 22 L CB -1.391 40.505 42.059 -0.272 0.000 0.890 22 L HN 0.474 nan 8.230 nan 0.000 0.432 23 E N -1.576 118.644 120.200 0.034 0.000 2.267 23 E HA -0.312 4.044 4.350 0.010 0.000 0.197 23 E C 2.147 178.783 176.600 0.060 0.000 0.998 23 E CA 1.674 58.095 56.400 0.036 0.000 0.830 23 E CB -0.946 28.789 29.700 0.058 0.000 0.751 23 E HN 0.572 nan 8.360 nan 0.000 0.491 24 F N 1.430 121.359 119.950 -0.036 0.000 2.317 24 F HA -0.000 4.532 4.527 0.010 0.000 0.290 24 F C 2.252 177.955 175.800 -0.161 0.000 1.075 24 F CA 0.513 58.479 58.000 -0.057 0.000 1.380 24 F CB 0.128 39.128 39.000 0.001 0.000 1.093 24 F HN -0.197 nan 8.300 nan 0.000 0.524 25 V N 0.674 120.536 119.914 -0.086 0.000 2.407 25 V HA -0.314 3.812 4.120 0.010 0.000 0.248 25 V C 1.999 177.937 176.094 -0.260 0.000 1.055 25 V CA 2.177 64.271 62.300 -0.344 0.000 1.049 25 V CB -0.995 30.643 31.823 -0.308 0.000 0.662 25 V HN 0.405 nan 8.190 nan 0.000 0.455 26 N N 0.412 118.995 118.700 -0.195 0.000 2.354 26 N HA -0.039 4.707 4.740 0.010 0.000 0.179 26 N C 1.708 177.112 175.510 -0.177 0.000 1.021 26 N CA 1.193 54.149 53.050 -0.156 0.000 0.887 26 N CB -0.207 38.206 38.487 -0.122 0.000 0.974 26 N HN 0.387 nan 8.380 nan 0.000 0.437 27 A N 0.682 123.360 122.820 -0.237 0.000 1.933 27 A HA -0.082 4.244 4.320 0.010 0.000 0.218 27 A C 1.956 179.361 177.584 -0.299 0.000 1.175 27 A CA 1.011 52.888 52.037 -0.267 0.000 0.628 27 A CB -0.551 18.237 19.000 -0.353 0.000 0.814 27 A HN 0.302 nan 8.150 nan 0.000 0.444 28 I N -0.565 119.770 120.570 -0.392 0.000 2.163 28 I HA -0.166 4.010 4.170 0.010 0.000 0.240 28 I C 2.483 178.516 176.117 -0.139 0.000 1.081 28 I CA 1.485 62.634 61.300 -0.252 0.000 1.353 28 I CB -1.408 36.460 38.000 -0.220 0.000 1.054 28 I HN 0.413 nan 8.210 nan 0.000 0.407 29 R N 1.112 121.538 120.500 -0.124 0.000 2.133 29 R HA -0.213 4.133 4.340 0.010 0.000 0.247 29 R C 2.425 178.666 176.300 -0.098 0.000 1.151 29 R CA 1.734 57.788 56.100 -0.077 0.000 0.971 29 R CB -0.023 30.237 30.300 -0.066 0.000 0.866 29 R HN 0.405 nan 8.270 nan 0.000 0.447 30 R N -0.726 119.694 120.500 -0.133 0.000 2.062 30 R HA 0.040 4.386 4.340 0.010 0.000 0.226 30 R C 2.374 178.514 176.300 -0.265 0.000 1.125 30 R CA 0.979 56.975 56.100 -0.173 0.000 0.966 30 R CB -0.338 29.862 30.300 -0.166 0.000 0.861 30 R HN 0.179 nan 8.270 nan 0.000 0.433 31 A N 1.785 124.454 122.820 -0.252 0.000 1.978 31 A HA -0.137 4.189 4.320 0.010 0.000 0.220 31 A C 2.401 179.883 177.584 -0.169 0.000 1.170 31 A CA 1.711 53.578 52.037 -0.283 0.000 0.636 31 A CB -0.591 18.434 19.000 0.042 0.000 0.810 31 A HN 0.400 nan 8.150 nan 0.000 0.448 32 A N -0.594 122.167 122.820 -0.099 0.000 1.908 32 A HA -0.148 4.178 4.320 0.010 0.000 0.218 32 A C 2.210 179.759 177.584 -0.057 0.000 1.181 32 A CA 1.845 53.857 52.037 -0.042 0.000 0.627 32 A CB -0.490 18.497 19.000 -0.021 0.000 0.818 32 A HN 0.539 nan 8.150 nan 0.000 0.445 33 M N -1.373 118.163 119.600 -0.105 0.000 2.419 33 M HA 0.075 4.561 4.480 0.010 0.000 0.264 33 M C 1.443 177.676 176.300 -0.112 0.000 1.082 33 M CA 0.922 56.167 55.300 -0.090 0.000 1.119 33 M CB -0.065 32.476 32.600 -0.098 0.000 1.398 33 M HN 0.414 nan 8.290 nan 0.000 0.453 34 L N -3.029 118.054 121.223 -0.233 0.000 2.920 34 L HA 0.096 4.442 4.340 0.010 0.000 0.168 34 L C 1.237 177.999 176.870 -0.180 0.000 1.141 34 L CA -0.081 54.588 54.840 -0.286 0.000 0.859 34 L CB -0.632 41.078 42.059 -0.581 0.000 1.398 34 L HN 0.001 nan 8.230 nan 0.000 0.517 35 Y N 1.152 121.388 120.300 -0.107 0.000 2.619 35 Y HA 0.124 4.680 4.550 0.011 0.000 0.308 35 Y C 0.565 176.491 175.900 0.043 0.000 1.192 35 Y CA -0.477 57.490 58.100 -0.222 0.000 1.319 35 Y CB -0.903 37.428 38.460 -0.214 0.000 1.030 35 Y HN -0.150 nan 8.280 nan 0.000 0.517 36 V N 4.655 124.677 119.914 0.181 0.000 2.294 36 V HA 0.260 4.386 4.120 0.010 0.000 0.272 36 V C -2.071 174.081 176.094 0.098 0.000 1.027 36 V CA -2.141 60.259 62.300 0.166 0.000 0.823 36 V CB 0.889 32.773 31.823 0.102 0.000 1.030 36 V HN -0.035 nan 8.190 nan 0.000 0.457 37 P HA 0.442 nan 4.420 nan 0.000 0.276 37 P C -0.631 176.529 177.300 -0.234 0.000 1.244 37 P CA -0.062 62.867 63.100 -0.285 0.000 0.801 37 P CB 2.209 33.401 31.700 -0.848 0.000 1.006 38 V N 1.375 121.187 119.914 -0.169 0.000 3.156 38 V HA 0.504 4.630 4.120 0.010 0.000 0.310 38 V C -0.246 175.872 176.094 0.039 0.000 1.234 38 V CA -0.854 61.443 62.300 -0.004 0.000 1.065 38 V CB 2.118 34.023 31.823 0.136 0.000 1.088 38 V HN 0.505 nan 8.190 nan 0.000 0.451 39 M N 2.076 121.731 119.600 0.092 0.000 2.243 39 M HA 0.684 5.170 4.480 0.010 0.000 0.324 39 M C -0.383 175.979 176.300 0.104 0.000 1.031 39 M CA 0.280 55.619 55.300 0.066 0.000 0.949 39 M CB 1.427 33.984 32.600 -0.072 0.000 1.615 39 M HN 0.923 nan 8.290 nan 0.000 0.430 40 S N 4.180 119.909 115.700 0.048 0.000 2.840 40 S HA 0.706 5.182 4.470 0.010 0.000 0.307 40 S C -0.634 173.818 174.600 -0.245 0.000 1.180 40 S CA -1.100 57.026 58.200 -0.123 0.000 0.846 40 S CB 0.682 63.720 63.200 -0.270 0.000 1.233 40 S HN 0.583 nan 8.310 nan 0.000 0.548 41 I N 1.859 122.289 120.570 -0.233 0.000 2.575 41 I HA 0.320 4.496 4.170 0.010 0.000 0.285 41 I C 0.782 176.788 176.117 -0.185 0.000 1.085 41 I CA 0.367 61.536 61.300 -0.217 0.000 1.403 41 I CB 1.019 38.928 38.000 -0.152 0.000 1.409 41 I HN 0.902 nan 8.210 nan 0.000 0.557 42 D N 2.578 122.898 120.400 -0.134 0.000 3.105 42 D HA 0.062 4.708 4.640 0.010 0.000 0.291 42 D C -0.383 175.837 176.300 -0.134 0.000 1.218 42 D CA 0.793 54.740 54.000 -0.089 0.000 1.029 42 D CB 0.662 41.471 40.800 0.015 0.000 1.207 42 D HN 0.414 nan 8.370 nan 0.000 0.437 43 D N 0.363 120.663 120.400 -0.166 0.000 2.549 43 D HA 0.303 4.949 4.640 0.010 0.000 0.251 43 D C -0.910 175.180 176.300 -0.350 0.000 1.153 43 D CA -0.400 53.431 54.000 -0.282 0.000 0.861 43 D CB 2.323 42.912 40.800 -0.351 0.000 1.207 43 D HN -0.140 nan 8.370 nan 0.000 0.543 44 V N 3.132 122.821 119.914 -0.375 0.000 2.465 44 V HA 0.242 4.368 4.120 0.010 0.000 0.279 44 V C -0.381 175.380 176.094 -0.555 0.000 1.045 44 V CA -0.571 61.465 62.300 -0.440 0.000 0.938 44 V CB 0.513 32.005 31.823 -0.552 0.000 0.986 44 V HN 0.378 nan 8.190 nan 0.000 0.467 45 Y N 4.272 124.382 120.300 -0.316 0.000 2.700 45 Y HA 0.468 5.024 4.550 0.010 0.000 0.333 45 Y C 0.009 175.808 175.900 -0.168 0.000 1.036 45 Y CA -0.487 57.513 58.100 -0.166 0.000 1.287 45 Y CB 0.378 38.787 38.460 -0.086 0.000 1.132 45 Y HN 0.516 nan 8.280 nan 0.000 0.510 46 F N 3.513 123.516 119.950 0.088 0.000 2.444 46 F HA 0.191 4.723 4.527 0.009 0.000 0.360 46 F C 1.056 176.902 175.800 0.075 0.000 1.106 46 F CA -0.085 57.957 58.000 0.070 0.000 1.170 46 F CB 0.589 39.610 39.000 0.035 0.000 1.113 46 F HN 0.456 nan 8.300 nan 0.000 0.521 47 I N 0.670 121.387 120.570 0.245 0.000 2.628 47 I HA 0.064 4.240 4.170 0.010 0.000 0.255 47 I C 0.420 176.621 176.117 0.140 0.000 1.119 47 I CA 0.660 62.055 61.300 0.158 0.000 1.448 47 I CB 0.112 38.177 38.000 0.108 0.000 1.133 47 I HN 0.494 nan 8.210 nan 0.000 0.438 48 E N 1.213 121.510 120.200 0.161 0.000 2.347 48 E HA 0.329 4.685 4.350 0.010 0.000 0.285 48 E C -1.638 175.027 176.600 0.109 0.000 0.925 48 E CA -0.436 56.028 56.400 0.106 0.000 0.779 48 E CB 1.869 31.613 29.700 0.073 0.000 1.233 48 E HN 0.103 nan 8.360 nan 0.000 0.414 49 N N 2.521 121.244 118.700 0.039 0.000 2.371 49 N HA 0.312 5.058 4.740 0.010 0.000 0.280 49 N C -1.634 173.853 175.510 -0.039 0.000 1.084 49 N CA -0.502 52.542 53.050 -0.011 0.000 0.892 49 N CB 1.075 39.492 38.487 -0.116 0.000 1.653 49 N HN 0.510 nan 8.380 nan 0.000 0.480 50 N N 0.909 119.585 118.700 -0.040 0.000 2.595 50 N HA 0.082 4.828 4.740 0.010 0.000 0.291 50 N C -0.984 174.482 175.510 -0.073 0.000 1.706 50 N CA -0.400 52.617 53.050 -0.055 0.000 0.867 50 N CB -0.220 38.248 38.487 -0.033 0.000 1.414 50 N HN 0.463 nan 8.380 nan 0.000 0.492 51 S N 0.778 116.423 115.700 -0.092 0.000 2.626 51 S HA 0.368 4.844 4.470 0.010 0.000 0.257 51 S C -1.182 173.320 174.600 -0.163 0.000 1.288 51 S CA -0.576 57.563 58.200 -0.103 0.000 0.980 51 S CB 0.770 63.917 63.200 -0.087 0.000 0.975 51 S HN 0.112 nan 8.310 nan 0.000 0.577 52 P HA 0.240 nan 4.420 nan 0.000 0.245 52 P C -0.353 176.752 177.300 -0.326 0.000 1.212 52 P CA 0.392 63.361 63.100 -0.218 0.000 0.774 52 P CB -0.032 31.581 31.700 -0.144 0.000 0.999 53 L N 0.171 121.230 121.223 -0.274 0.000 2.313 53 L HA 0.365 4.710 4.340 0.010 0.000 0.283 53 L C 0.218 176.928 176.870 -0.267 0.000 1.013 53 L CA -1.381 53.301 54.840 -0.263 0.000 0.816 53 L CB 0.883 42.880 42.059 -0.104 0.000 1.236 53 L HN -0.163 nan 8.230 nan 0.000 0.419 54 Y N 1.182 121.429 120.300 -0.088 0.000 2.511 54 Y HA -0.076 4.480 4.550 0.010 0.000 0.347 54 Y C 1.355 177.139 175.900 -0.195 0.000 1.257 54 Y CA -0.150 57.869 58.100 -0.135 0.000 1.469 54 Y CB 0.294 38.694 38.460 -0.100 0.000 1.353 54 Y HN 0.577 nan 8.280 nan 0.000 0.617 55 D N 0.797 121.098 120.400 -0.164 0.000 2.133 55 D HA -0.183 4.463 4.640 0.010 0.000 0.195 55 D C 1.588 177.848 176.300 -0.067 0.000 0.997 55 D CA 1.921 55.629 54.000 -0.485 0.000 0.840 55 D CB -0.056 40.359 40.800 -0.642 0.000 0.947 55 D HN 0.629 nan 8.370 nan 0.000 0.452 56 E N -0.258 119.955 120.200 0.021 0.000 2.216 56 E HA 0.027 4.383 4.350 0.010 0.000 0.192 56 E C 2.161 178.827 176.600 0.110 0.000 0.988 56 E CA 0.223 56.667 56.400 0.075 0.000 0.834 56 E CB -0.059 29.655 29.700 0.023 0.000 0.772 56 E HN 0.377 nan 8.360 nan 0.000 0.479 57 I N 0.041 120.680 120.570 0.116 0.000 2.353 57 I HA -0.172 4.004 4.170 0.010 0.000 0.248 57 I C 2.162 178.371 176.117 0.154 0.000 1.119 57 I CA 0.677 62.054 61.300 0.127 0.000 1.417 57 I CB -0.064 38.009 38.000 0.121 0.000 1.078 57 I HN 0.102 nan 8.210 nan 0.000 0.421 58 L N 0.676 121.978 121.223 0.132 0.000 2.044 58 L HA -0.112 4.234 4.340 0.010 0.000 0.205 58 L C 2.744 179.742 176.870 0.213 0.000 1.075 58 L CA 1.315 56.251 54.840 0.160 0.000 0.747 58 L CB -0.305 41.856 42.059 0.169 0.000 0.903 58 L HN 0.192 nan 8.230 nan 0.000 0.435 59 A N -1.252 121.738 122.820 0.282 0.000 2.076 59 A HA -0.316 4.010 4.320 0.010 0.000 0.220 59 A C 1.968 179.625 177.584 0.122 0.000 1.160 59 A CA 2.001 54.167 52.037 0.214 0.000 0.653 59 A CB -0.841 18.312 19.000 0.256 0.000 0.801 59 A HN 0.691 nan 8.150 nan 0.000 0.455 60 H N -0.989 118.116 119.070 0.057 0.000 2.465 60 H HA 0.153 4.715 4.556 0.011 0.000 0.289 60 H C 2.171 177.517 175.328 0.029 0.000 1.022 60 H CA 1.098 57.165 56.048 0.031 0.000 1.340 60 H CB 0.003 29.791 29.762 0.045 0.000 1.437 60 H HN 0.381 nan 8.280 nan 0.000 0.539 61 R N -0.049 120.478 120.500 0.044 0.000 2.092 61 R HA -0.045 4.301 4.340 0.010 0.000 0.231 61 R C 2.214 178.489 176.300 -0.041 0.000 1.119 61 R CA 1.290 57.383 56.100 -0.012 0.000 0.970 61 R CB -0.159 30.174 30.300 0.055 0.000 0.864 61 R HN 0.343 nan 8.270 nan 0.000 0.440 62 L N 0.150 121.373 121.223 0.000 0.000 2.046 62 L HA -0.143 4.203 4.340 0.010 0.000 0.208 62 L C 2.666 179.525 176.870 -0.019 0.000 1.077 62 L CA 1.242 56.090 54.840 0.014 0.000 0.747 62 L CB -0.527 41.549 42.059 0.028 0.000 0.896 62 L HN 0.221 nan 8.230 nan 0.000 0.432 63 A N -0.114 122.641 122.820 -0.108 0.000 1.930 63 A HA -0.148 4.178 4.320 0.010 0.000 0.217 63 A C 2.220 179.694 177.584 -0.184 0.000 1.175 63 A CA 1.217 53.146 52.037 -0.179 0.000 0.627 63 A CB -0.685 18.160 19.000 -0.258 0.000 0.815 63 A HN 0.355 nan 8.150 nan 0.000 0.443 64 L N -0.083 121.006 121.223 -0.223 0.000 2.353 64 L HA -0.051 4.295 4.340 0.010 0.000 0.220 64 L C 0.372 177.191 176.870 -0.086 0.000 1.133 64 L CA 0.124 54.857 54.840 -0.178 0.000 0.798 64 L CB -0.464 41.469 42.059 -0.210 0.000 0.922 64 L HN 0.339 nan 8.230 nan 0.000 0.445 65 I N 1.075 121.618 120.570 -0.044 0.000 2.648 65 I HA 0.036 4.212 4.170 0.010 0.000 0.284 65 I C -1.915 174.216 176.117 0.023 0.000 1.153 65 I CA -1.538 59.743 61.300 -0.032 0.000 1.426 65 I CB 0.217 38.194 38.000 -0.040 0.000 1.381 65 I HN -0.119 nan 8.210 nan 0.000 0.571 66 P HA 0.383 nan 4.420 nan 0.000 0.286 66 P C -1.186 176.074 177.300 -0.068 0.000 1.261 66 P CA -0.342 62.768 63.100 0.017 0.000 0.821 66 P CB 0.786 32.475 31.700 -0.019 0.000 1.013 67 F N -0.104 119.826 119.950 -0.033 0.000 2.529 67 F HA 0.273 4.808 4.527 0.013 0.000 0.320 67 F C 0.723 176.508 175.800 -0.025 0.000 1.118 67 F CA -0.318 57.661 58.000 -0.034 0.000 0.915 67 F CB 1.394 40.364 39.000 -0.050 0.000 1.161 67 F HN 0.162 nan 8.300 nan 0.000 0.445 68 T N -0.650 113.967 114.554 0.105 0.000 2.792 68 T HA 0.170 4.526 4.350 0.010 0.000 0.286 68 T C 0.464 175.213 174.700 0.083 0.000 0.970 68 T CA -0.320 61.821 62.100 0.069 0.000 1.187 68 T CB 0.288 69.180 68.868 0.040 0.000 0.915 68 T HN 0.574 nan 8.240 nan 0.000 0.529 69 S N 1.429 117.165 115.700 0.060 0.000 2.952 69 S HA 0.168 4.644 4.470 0.010 0.000 0.251 69 S C 1.251 175.877 174.600 0.043 0.000 1.021 69 S CA -0.568 57.657 58.200 0.040 0.000 1.067 69 S CB 0.406 63.614 63.200 0.012 0.000 1.002 69 S HN 0.816 nan 8.310 nan 0.000 0.574 70 E N 3.005 123.236 120.200 0.052 0.000 2.085 70 E HA -0.140 4.215 4.350 0.010 0.000 0.194 70 E C 1.463 178.107 176.600 0.073 0.000 0.994 70 E CA 1.570 58.005 56.400 0.058 0.000 0.801 70 E CB 0.025 29.755 29.700 0.050 0.000 0.743 70 E HN 0.553 nan 8.360 nan 0.000 0.453 71 E N -1.084 119.161 120.200 0.075 0.000 2.474 71 E HA 0.152 4.508 4.350 0.010 0.000 0.195 71 E C 1.535 178.207 176.600 0.120 0.000 1.039 71 E CA 0.385 56.838 56.400 0.089 0.000 0.881 71 E CB 0.475 30.222 29.700 0.079 0.000 0.970 71 E HN 0.300 nan 8.360 nan 0.000 0.486 72 A N 1.236 124.121 122.820 0.108 0.000 2.014 72 A HA -0.064 4.262 4.320 0.010 0.000 0.218 72 A C 2.071 179.754 177.584 0.165 0.000 1.163 72 A CA 0.614 52.728 52.037 0.130 0.000 0.652 72 A CB -0.393 18.612 19.000 0.007 0.000 0.808 72 A HN 0.156 nan 8.150 nan 0.000 0.449 73 L N -0.665 120.650 121.223 0.153 0.000 2.610 73 L HA 0.031 4.377 4.340 0.010 0.000 0.232 73 L C 0.504 177.583 176.870 0.347 0.000 1.149 73 L CA 0.461 55.473 54.840 0.287 0.000 0.872 73 L CB -0.251 41.986 42.059 0.297 0.000 0.992 73 L HN 0.218 nan 8.230 nan 0.000 0.447 74 D N -1.114 119.415 120.400 0.214 0.000 2.433 74 D HA 0.034 4.680 4.640 0.010 0.000 0.211 74 D C 1.632 177.989 176.300 0.095 0.000 1.114 74 D CA 0.959 55.043 54.000 0.140 0.000 0.837 74 D CB 0.747 41.606 40.800 0.099 0.000 0.984 74 D HN 0.381 nan 8.370 nan 0.000 0.505 75 T N -2.691 111.934 114.554 0.119 0.000 3.361 75 T HA 0.088 4.444 4.350 0.010 0.000 0.241 75 T C 0.767 175.453 174.700 -0.022 0.000 0.998 75 T CA -0.196 61.905 62.100 0.002 0.000 1.215 75 T CB -0.127 68.700 68.868 -0.069 0.000 1.196 75 T HN -0.146 nan 8.240 nan 0.000 0.376 76 Y N 2.568 122.892 120.300 0.041 0.000 2.379 76 Y HA 0.486 5.042 4.550 0.010 0.000 0.337 76 Y C 1.498 177.446 175.900 0.080 0.000 1.238 76 Y CA -0.757 57.351 58.100 0.013 0.000 1.405 76 Y CB 0.426 38.859 38.460 -0.045 0.000 1.310 76 Y HN 0.115 nan 8.280 nan 0.000 0.569 77 R N 0.495 121.108 120.500 0.188 0.000 2.919 77 R HA 0.012 4.358 4.340 0.010 0.000 0.284 77 R C -0.934 175.543 176.300 0.294 0.000 1.104 77 R CA -0.154 56.057 56.100 0.185 0.000 1.207 77 R CB 0.268 30.602 30.300 0.056 0.000 1.162 77 R HN 0.587 nan 8.270 nan 0.000 0.561 78 W N 0.129 121.361 121.300 -0.113 0.000 2.576 78 W HA 0.329 4.995 4.660 0.010 0.000 0.360 78 W C -1.343 175.040 176.519 -0.227 0.000 1.109 78 W CA -2.061 55.176 57.345 -0.180 0.000 1.237 78 W CB -0.024 29.355 29.460 -0.135 0.000 1.369 78 W HN 0.422 nan 8.180 nan 0.000 0.609 79 P HA -0.246 nan 4.420 nan 0.000 0.217 79 P C 0.708 177.970 177.300 -0.064 0.000 1.148 79 P CA 1.939 64.887 63.100 -0.254 0.000 0.834 79 P CB 0.389 31.758 31.700 -0.551 0.000 0.783 80 E N -0.376 119.848 120.200 0.039 0.000 2.333 80 E HA -0.154 4.202 4.350 0.010 0.000 0.198 80 E C 1.897 178.528 176.600 0.052 0.000 1.007 80 E CA 1.004 57.456 56.400 0.086 0.000 0.845 80 E CB -0.289 29.490 29.700 0.131 0.000 0.766 80 E HN 0.497 nan 8.360 nan 0.000 0.507 81 E N -1.415 118.805 120.200 0.033 0.000 2.330 81 E HA 0.069 4.425 4.350 0.010 0.000 0.200 81 E C 0.056 176.666 176.600 0.017 0.000 0.922 81 E CA 0.288 56.701 56.400 0.023 0.000 0.935 81 E CB 0.659 30.370 29.700 0.018 0.000 0.917 81 E HN 0.182 nan 8.360 nan 0.000 0.491 82 c N 1.802 120.396 118.600 -0.010 0.000 2.478 82 c HA 0.383 4.959 4.570 0.010 0.000 0.471 82 c C 1.370 175.508 174.090 0.081 0.000 1.146 82 c CA -0.651 55.686 56.329 0.014 0.000 1.532 82 c CB -1.884 40.535 42.510 -0.153 0.000 1.622 82 c HN 0.280 nan 8.230 nan 0.000 0.568 83 I N 0.410 121.027 120.570 0.077 0.000 2.512 83 I HA 0.085 4.261 4.170 0.010 0.000 0.247 83 I C 1.733 177.906 176.117 0.094 0.000 1.094 83 I CA 1.500 62.850 61.300 0.084 0.000 1.427 83 I CB -0.057 37.981 38.000 0.062 0.000 1.149 83 I HN 0.256 nan 8.210 nan 0.000 0.438 84 D N -1.704 118.745 120.400 0.082 0.000 2.403 84 D HA 0.165 4.811 4.640 0.010 0.000 0.280 84 D C 0.279 176.629 176.300 0.082 0.000 1.091 84 D CA 0.334 54.378 54.000 0.074 0.000 0.884 84 D CB 0.847 41.679 40.800 0.052 0.000 1.427 84 D HN 0.254 nan 8.370 nan 0.000 0.504 90 E N -0.295 119.933 120.200 0.048 0.000 2.777 90 E HA 0.254 4.610 4.350 0.010 0.000 0.103 90 E C -0.939 175.686 176.600 0.042 0.000 1.454 90 E CA -0.820 55.603 56.400 0.039 0.000 0.881 90 E CB 0.293 29.997 29.700 0.005 0.000 1.988 90 E HN 0.556 nan 8.360 nan 0.000 0.584 91 K N 0.848 121.247 120.400 -0.002 0.000 2.178 91 K HA -0.046 4.280 4.320 0.010 0.000 0.256 91 K C -0.447 176.193 176.600 0.066 0.000 1.258 91 K CA 0.098 56.384 56.287 -0.002 0.000 1.273 91 K CB -0.339 32.040 32.500 -0.202 0.000 0.834 91 K HN 0.348 nan 8.250 nan 0.000 0.447 92 c N 2.104 120.735 118.600 0.052 0.000 3.774 92 c HA 0.149 4.725 4.570 0.010 0.000 0.575 92 c C -0.446 173.298 174.090 -0.577 0.000 1.308 92 c CA -0.442 55.693 56.329 -0.324 0.000 2.576 92 c CB 0.232 42.391 42.510 -0.585 0.000 3.741 92 c HN 0.693 nan 8.230 nan 0.000 0.502 93 Y N 0.434 120.779 120.300 0.074 0.000 2.462 93 Y HA 0.561 5.117 4.550 0.010 0.000 0.346 93 Y C 0.194 176.049 175.900 -0.074 0.000 0.976 93 Y CA -0.437 57.636 58.100 -0.045 0.000 1.044 93 Y CB 1.413 39.859 38.460 -0.023 0.000 1.230 93 Y HN -0.109 nan 8.280 nan 0.000 0.455 94 T N 2.835 117.339 114.554 -0.083 0.000 2.856 94 T HA 0.468 4.823 4.350 0.010 0.000 0.283 94 T C -0.930 173.670 174.700 -0.165 0.000 1.008 94 T CA -0.831 61.181 62.100 -0.147 0.000 0.997 94 T CB 0.567 69.228 68.868 -0.345 0.000 0.992 94 T HN 0.570 nan 8.240 nan 0.000 0.454 95 K N 3.250 123.540 120.400 -0.182 0.000 2.138 95 K HA 0.636 4.962 4.320 0.010 0.000 0.263 95 K C -0.491 175.805 176.600 -0.507 0.000 0.965 95 K CA -0.790 55.293 56.287 -0.339 0.000 0.868 95 K CB 1.126 33.407 32.500 -0.366 0.000 1.083 95 K HN 0.636 nan 8.250 nan 0.000 0.443 96 I N -0.705 119.535 120.570 -0.549 0.000 2.647 96 I HA 0.448 4.624 4.170 0.010 0.000 0.295 96 I C -1.392 174.426 176.117 -0.499 0.000 1.078 96 I CA -0.846 60.171 61.300 -0.472 0.000 1.048 96 I CB 1.252 39.169 38.000 -0.138 0.000 1.239 96 I HN 0.399 nan 8.210 nan 0.000 0.421 97 Y N 5.139 125.453 120.300 0.023 0.000 2.409 97 Y HA 0.792 5.348 4.550 0.010 0.000 0.343 97 Y C -0.665 175.251 175.900 0.026 0.000 0.973 97 Y CA -0.923 57.185 58.100 0.012 0.000 1.064 97 Y CB 1.836 40.301 38.460 0.008 0.000 1.207 97 Y HN 0.418 nan 8.280 nan 0.000 0.452 98 I N 2.865 123.534 120.570 0.165 0.000 2.418 98 I HA 0.319 4.495 4.170 0.010 0.000 0.287 98 I C -0.802 175.380 176.117 0.108 0.000 1.008 98 I CA -0.463 60.908 61.300 0.119 0.000 1.104 98 I CB 1.676 39.729 38.000 0.088 0.000 1.264 98 I HN 0.584 nan 8.210 nan 0.000 0.438 99 E N 5.634 125.888 120.200 0.090 0.000 2.255 99 E HA 0.805 5.161 4.350 0.010 0.000 0.256 99 E C -1.230 175.402 176.600 0.054 0.000 0.887 99 E CA -0.732 55.708 56.400 0.067 0.000 0.782 99 E CB 2.241 31.969 29.700 0.047 0.000 1.214 99 E HN 0.644 nan 8.360 nan 0.000 0.417 100 A N 3.270 126.121 122.820 0.052 0.000 2.594 100 A HA 0.629 4.955 4.320 0.010 0.000 0.295 100 A C -1.254 176.351 177.584 0.034 0.000 1.071 100 A CA -0.847 51.215 52.037 0.041 0.000 0.685 100 A CB 1.785 20.810 19.000 0.042 0.000 1.285 100 A HN 0.581 nan 8.150 nan 0.000 0.405 101 E N 0.428 120.643 120.200 0.025 0.000 2.416 101 E HA 0.747 5.103 4.350 0.010 0.000 0.273 101 E C -0.881 175.726 176.600 0.013 0.000 0.935 101 E CA -0.778 55.633 56.400 0.018 0.000 0.784 101 E CB 2.145 31.854 29.700 0.016 0.000 1.301 101 E HN 1.260 nan 8.360 nan 0.000 0.454 102 A N 2.152 124.976 122.820 0.007 0.000 2.287 102 A HA 0.440 4.766 4.320 0.010 0.000 0.317 102 A C 0.573 178.159 177.584 0.003 0.000 1.220 102 A CA -0.698 51.342 52.037 0.004 0.000 0.835 102 A CB 0.495 19.494 19.000 -0.002 0.000 1.180 102 A HN 0.686 nan 8.150 nan 0.000 0.500 103 L N 1.655 122.881 121.223 0.005 0.000 2.240 103 L HA 0.002 4.348 4.340 0.010 0.000 0.211 103 L C 1.838 178.709 176.870 0.001 0.000 1.106 103 L CA 1.177 56.019 54.840 0.004 0.000 0.793 103 L CB 0.094 42.156 42.059 0.005 0.000 0.927 103 L HN 0.930 nan 8.230 nan 0.000 0.446 104 N N -1.117 117.584 118.700 0.001 0.000 2.370 104 N HA -0.072 4.674 4.740 0.010 0.000 0.313 104 N C -0.101 175.408 175.510 -0.002 0.000 0.694 104 N CA 0.091 53.140 53.050 -0.001 0.000 0.849 104 N CB 0.374 38.861 38.487 0.000 0.000 2.143 104 N HN 0.257 nan 8.380 nan 0.000 1.284 105 E N 3.076 123.276 120.200 0.001 0.000 2.415 105 E HA 0.223 4.578 4.350 0.010 0.000 0.262 105 E C -2.362 174.237 176.600 -0.003 0.000 1.038 105 E CA -1.302 55.098 56.400 0.001 0.000 0.921 105 E CB 0.029 29.733 29.700 0.006 0.000 0.950 105 E HN 0.112 nan 8.360 nan 0.000 0.438 106 P HA 0.034 nan 4.420 nan 0.000 0.264 106 P C -1.094 176.200 177.300 -0.010 0.000 1.229 106 P CA 0.099 63.191 63.100 -0.012 0.000 0.780 106 P CB 0.359 32.050 31.700 -0.014 0.000 0.808 107 K N 4.391 124.782 120.400 -0.014 0.000 2.292 107 K HA 0.371 4.697 4.320 0.010 0.000 0.270 107 K C -0.187 176.389 176.600 -0.040 0.000 1.062 107 K CA -0.777 55.503 56.287 -0.011 0.000 0.916 107 K CB 0.120 32.621 32.500 0.001 0.000 1.166 107 K HN 0.232 nan 8.250 nan 0.000 0.458 108 M N 6.131 125.695 119.600 -0.060 0.000 2.292 108 M HA 0.166 4.652 4.480 0.010 0.000 0.342 108 M C -1.419 174.750 176.300 -0.218 0.000 1.538 108 M CA -0.095 55.102 55.300 -0.173 0.000 1.163 108 M CB 0.207 32.672 32.600 -0.225 0.000 1.823 108 M HN 0.661 nan 8.290 nan 0.000 0.462 109 L N 6.705 127.801 121.223 -0.210 0.000 2.260 109 L HA 0.425 4.771 4.340 0.010 0.000 0.289 109 L C -1.247 175.499 176.870 -0.207 0.000 1.057 109 L CA -0.263 54.504 54.840 -0.121 0.000 0.811 109 L CB 0.306 42.339 42.059 -0.044 0.000 1.184 109 L HN 0.724 nan 8.230 nan 0.000 0.429 110 Y N 1.355 121.655 120.300 0.000 0.000 2.496 110 Y HA 0.158 4.715 4.550 0.012 0.000 0.325 110 Y C 1.631 177.522 175.900 -0.015 0.000 1.271 110 Y CA 0.240 58.334 58.100 -0.010 0.000 1.368 110 Y CB 1.348 39.800 38.460 -0.014 0.000 1.415 110 Y HN 0.668 nan 8.280 nan 0.000 0.527 111 S N -0.780 115.026 115.700 0.177 0.000 2.528 111 S HA -0.082 4.394 4.470 0.010 0.000 0.219 111 S C 1.235 175.850 174.600 0.024 0.000 0.985 111 S CA 0.361 58.590 58.200 0.048 0.000 0.914 111 S CB -0.398 62.790 63.200 -0.021 0.000 0.776 111 S HN 0.714 nan 8.310 nan 0.000 0.526 112 K N 1.021 121.453 120.400 0.053 0.000 2.574 112 K HA -0.000 4.326 4.320 0.010 0.000 0.193 112 K C 0.173 176.798 176.600 0.041 0.000 1.035 112 K CA 1.022 57.320 56.287 0.018 0.000 0.982 112 K CB -0.189 32.304 32.500 -0.013 0.000 0.795 112 K HN 0.234 nan 8.250 nan 0.000 0.491 113 D N 1.164 121.604 120.400 0.066 0.000 2.360 113 D HA 0.137 4.783 4.640 0.010 0.000 0.210 113 D C 0.400 176.742 176.300 0.069 0.000 1.047 113 D CA 0.073 54.114 54.000 0.069 0.000 0.854 113 D CB 0.258 41.106 40.800 0.081 0.000 0.936 113 D HN 0.248 nan 8.370 nan 0.000 0.514 114 I N 1.565 122.171 120.570 0.060 0.000 2.452 114 I HA 0.014 4.190 4.170 0.010 0.000 0.287 114 I C 1.544 177.716 176.117 0.092 0.000 1.079 114 I CA 0.070 61.419 61.300 0.081 0.000 1.387 114 I CB 0.938 38.988 38.000 0.082 0.000 1.404 114 I HN -0.395 nan 8.210 nan 0.000 0.522 115 K N 3.287 123.758 120.400 0.118 0.000 2.486 115 K HA -0.008 4.318 4.320 0.010 0.000 0.194 115 K C 1.167 177.843 176.600 0.127 0.000 1.033 115 K CA 0.351 56.721 56.287 0.139 0.000 1.004 115 K CB 0.086 32.712 32.500 0.211 0.000 0.798 115 K HN 0.799 nan 8.250 nan 0.000 0.495 116 S N 0.047 115.805 115.700 0.097 0.000 2.115 116 S HA -0.387 4.089 4.470 0.010 0.000 0.227 116 S C 0.923 175.548 174.600 0.042 0.000 1.127 116 S CA 1.803 60.056 58.200 0.089 0.000 1.645 116 S CB -0.857 62.403 63.200 0.101 0.000 2.159 116 S HN 0.719 nan 8.310 nan 0.000 0.584 117 E N 1.041 121.287 120.200 0.077 0.000 4.230 117 E HA -0.353 4.003 4.350 0.010 0.000 0.200 117 E C -0.089 176.562 176.600 0.085 0.000 1.306 117 E CA 2.355 58.817 56.400 0.104 0.000 2.208 117 E CB -1.370 28.363 29.700 0.055 0.000 1.899 117 E HN 0.638 nan 8.360 nan 0.000 0.286 118 D N 2.125 122.563 120.400 0.063 0.000 2.338 118 D HA 0.125 4.771 4.640 0.010 0.000 0.255 118 D C -1.728 174.620 176.300 0.079 0.000 1.237 118 D CA -1.317 52.733 54.000 0.084 0.000 0.883 118 D CB 1.114 41.977 40.800 0.105 0.000 1.087 118 D HN 0.069 nan 8.370 nan 0.000 0.485 119 P HA -0.086 nan 4.420 nan 0.000 0.244 119 P C 0.630 177.970 177.300 0.067 0.000 1.211 119 P CA 0.480 63.620 63.100 0.067 0.000 0.760 119 P CB 0.112 31.846 31.700 0.056 0.000 0.961 120 S N -1.004 114.744 115.700 0.080 0.000 2.468 120 S HA 0.083 4.559 4.470 0.010 0.000 0.226 120 S C 0.875 175.527 174.600 0.087 0.000 1.051 120 S CA 0.010 58.259 58.200 0.081 0.000 0.943 120 S CB -0.673 62.588 63.200 0.100 0.000 0.810 120 S HN -0.029 nan 8.310 nan 0.000 0.509 121 I N 3.919 124.545 120.570 0.093 0.000 2.282 121 I HA 0.400 4.576 4.170 0.010 0.000 0.290 121 I C -0.276 175.989 176.117 0.246 0.000 1.090 121 I CA -0.391 60.995 61.300 0.143 0.000 1.231 121 I CB 1.091 39.103 38.000 0.020 0.000 1.434 121 I HN 0.277 nan 8.210 nan 0.000 0.487 122 V N 3.998 124.037 119.914 0.209 0.000 3.141 122 V HA 0.783 4.909 4.120 0.010 0.000 0.312 122 V C -2.802 173.174 176.094 -0.196 0.000 1.157 122 V CA -2.783 59.564 62.300 0.077 0.000 1.041 122 V CB 1.737 33.569 31.823 0.015 0.000 1.071 122 V HN 0.248 nan 8.190 nan 0.000 0.441 123 P HA 0.291 nan 4.420 nan 0.000 0.269 123 P C 0.744 177.875 177.300 -0.282 0.000 1.215 123 P CA -0.033 62.713 63.100 -0.591 0.000 0.780 123 P CB 0.395 31.837 31.700 -0.430 0.000 0.898 124 I N -0.937 119.489 120.570 -0.240 0.000 3.111 124 I HA 0.110 4.286 4.170 0.010 0.000 0.272 124 I C 0.449 176.507 176.117 -0.097 0.000 1.268 124 I CA 1.003 62.231 61.300 -0.121 0.000 1.467 124 I CB -0.006 37.946 38.000 -0.080 0.000 1.087 124 I HN 0.128 nan 8.210 nan 0.000 0.467 125 S N -0.230 115.399 115.700 -0.118 0.000 2.572 125 S HA 0.649 5.125 4.470 0.010 0.000 0.274 125 S C 0.664 175.212 174.600 -0.086 0.000 1.150 125 S CA -0.280 57.870 58.200 -0.084 0.000 0.944 125 S CB 1.308 64.472 63.200 -0.060 0.000 1.071 125 S HN 0.320 nan 8.310 nan 0.000 0.479 126 G N 1.590 110.346 108.800 -0.073 0.000 2.712 126 G HA2 0.059 4.025 3.960 0.010 0.000 0.212 126 G HA3 0.059 4.025 3.960 0.010 0.000 0.212 126 G C 0.493 175.364 174.900 -0.047 0.000 1.142 126 G CA 0.171 45.234 45.100 -0.062 0.000 0.789 126 G HN 0.733 nan 8.290 nan 0.000 0.535 127 D N 0.467 120.835 120.400 -0.055 0.000 2.427 127 D HA 0.170 4.816 4.640 0.010 0.000 0.224 127 D C 0.312 176.725 176.300 0.189 0.000 1.157 127 D CA -0.175 53.785 54.000 -0.067 0.000 0.828 127 D CB 0.447 41.152 40.800 -0.158 0.000 0.974 127 D HN 0.259 nan 8.370 nan 0.000 0.498 128 I N 2.352 123.026 120.570 0.172 0.000 2.396 128 I HA 0.133 4.309 4.170 0.010 0.000 0.289 128 I C -2.227 173.986 176.117 0.160 0.000 1.056 128 I CA -1.794 59.590 61.300 0.140 0.000 1.365 128 I CB 0.919 38.936 38.000 0.028 0.000 1.407 128 I HN -0.333 nan 8.210 nan 0.000 0.509 129 P HA 0.205 nan 4.420 nan 0.000 0.276 129 P C 0.238 177.474 177.300 -0.106 0.000 1.253 129 P CA 0.136 63.122 63.100 -0.191 0.000 0.766 129 P CB 0.818 32.400 31.700 -0.197 0.000 0.845 130 I N 2.451 122.952 120.570 -0.114 0.000 2.681 130 I HA 0.116 4.291 4.170 0.010 0.000 0.247 130 I C 0.797 176.885 176.117 -0.049 0.000 1.091 130 I CA 0.600 61.871 61.300 -0.048 0.000 1.442 130 I CB 0.191 38.184 38.000 -0.012 0.000 1.219 130 I HN 0.123 nan 8.210 nan 0.000 0.451 131 V N 1.985 121.856 119.914 -0.072 0.000 2.888 131 V HA 0.402 4.528 4.120 0.010 0.000 0.309 131 V C -1.425 174.609 176.094 -0.101 0.000 1.114 131 V CA -0.781 61.478 62.300 -0.068 0.000 0.940 131 V CB 2.694 34.496 31.823 -0.034 0.000 1.021 131 V HN 0.051 nan 8.190 nan 0.000 0.426 132 L N 7.317 128.483 121.223 -0.095 0.000 2.282 132 L HA 0.496 4.842 4.340 0.010 0.000 0.287 132 L C -0.564 176.265 176.870 -0.069 0.000 1.075 132 L CA 0.166 54.950 54.840 -0.093 0.000 0.839 132 L CB 0.517 42.526 42.059 -0.084 0.000 1.219 132 L HN 0.669 nan 8.230 nan 0.000 0.434 133 L N 4.169 125.357 121.223 -0.058 0.000 2.395 133 L HA 0.483 4.829 4.340 0.010 0.000 0.269 133 L C 0.910 177.758 176.870 -0.037 0.000 1.133 133 L CA -0.186 54.629 54.840 -0.042 0.000 0.812 133 L CB 1.349 43.392 42.059 -0.027 0.000 1.125 133 L HN 0.649 nan 8.230 nan 0.000 0.452 134 G N 0.733 109.513 108.800 -0.035 0.000 2.568 134 G HA2 0.610 4.576 3.960 0.010 0.000 0.313 134 G HA3 0.610 4.576 3.960 0.010 0.000 0.313 134 G C -0.711 174.176 174.900 -0.021 0.000 1.227 134 G CA -0.598 44.485 45.100 -0.028 0.000 0.979 134 G HN 0.835 nan 8.290 nan 0.000 0.486 135 A N -0.000 122.810 122.820 -0.016 0.000 2.608 135 A HA 0.094 4.420 4.320 0.010 0.000 0.246 135 A C 1.023 178.600 177.584 -0.011 0.000 0.998 135 A CA 1.257 53.288 52.037 -0.011 0.000 0.796 135 A CB -0.919 18.076 19.000 -0.010 0.000 0.895 135 A HN 1.306 nan 8.150 nan 0.000 0.508 136 N N 0.338 119.034 118.700 -0.007 0.000 2.721 136 N HA -0.196 4.550 4.740 0.010 0.000 0.249 136 N C -0.472 175.034 175.510 -0.006 0.000 1.072 136 N CA 1.151 54.199 53.050 -0.005 0.000 0.710 136 N CB -0.968 37.517 38.487 -0.004 0.000 0.993 136 N HN 0.888 nan 8.380 nan 0.000 0.547 137 Q N 0.509 120.304 119.800 -0.008 0.000 2.306 137 Q HA 0.537 4.883 4.340 0.010 0.000 0.265 137 Q C -0.441 175.559 176.000 0.000 0.000 1.022 137 Q CA -0.598 55.199 55.803 -0.010 0.000 0.853 137 Q CB 2.349 31.074 28.738 -0.023 0.000 1.327 137 Q HN 0.130 nan 8.270 nan 0.000 0.449 138 K N 2.759 123.164 120.400 0.008 0.000 2.535 138 K HA 0.377 4.703 4.320 0.010 0.000 0.250 138 K C -1.342 175.283 176.600 0.041 0.000 0.948 138 K CA -0.506 55.795 56.287 0.024 0.000 0.796 138 K CB 1.128 33.642 32.500 0.024 0.000 1.216 138 K HN 0.555 nan 8.250 nan 0.000 0.432 139 I N 2.381 122.987 120.570 0.060 0.000 2.331 139 I HA 0.236 4.412 4.170 0.010 0.000 0.292 139 I C -0.120 176.067 176.117 0.117 0.000 0.998 139 I CA -0.512 60.853 61.300 0.107 0.000 1.267 139 I CB 1.372 39.447 38.000 0.124 0.000 1.386 139 I HN 0.499 nan 8.210 nan 0.000 0.476 140 S N 7.505 123.297 115.700 0.155 0.000 2.756 140 S HA 0.737 5.213 4.470 0.010 0.000 0.303 140 S C -0.747 173.948 174.600 0.158 0.000 1.135 140 S CA -0.540 57.738 58.200 0.129 0.000 1.066 140 S CB 0.566 63.824 63.200 0.096 0.000 1.008 140 S HN 0.479 nan 8.310 nan 0.000 0.482 141 L N 1.897 123.180 121.223 0.100 0.000 2.359 141 L HA 0.816 5.162 4.340 0.010 0.000 0.256 141 L C -0.604 176.301 176.870 0.057 0.000 1.026 141 L CA -0.567 54.270 54.840 -0.006 0.000 0.828 141 L CB 1.759 43.696 42.059 -0.203 0.000 1.406 141 L HN 0.515 nan 8.230 nan 0.000 0.413 142 E N 1.027 121.250 120.200 0.039 0.000 2.914 142 E HA 0.661 5.017 4.350 0.010 0.000 0.246 142 E C -1.102 175.537 176.600 0.066 0.000 1.146 142 E CA -0.548 55.932 56.400 0.134 0.000 0.803 142 E CB 1.169 30.966 29.700 0.163 0.000 1.409 142 E HN 1.019 nan 8.360 nan 0.000 0.392 143 A N 3.444 126.220 122.820 -0.073 0.000 2.351 143 A HA 0.532 4.858 4.320 0.010 0.000 0.257 143 A C -0.060 177.456 177.584 -0.114 0.000 1.087 143 A CA -0.330 51.637 52.037 -0.118 0.000 0.798 143 A CB 0.731 19.633 19.000 -0.164 0.000 1.033 143 A HN 0.621 nan 8.150 nan 0.000 0.488 144 R N 0.526 120.973 120.500 -0.088 0.000 2.803 144 R HA 0.718 5.064 4.340 0.010 0.000 0.276 144 R C -1.807 174.415 176.300 -0.130 0.000 0.978 144 R CA -0.641 55.410 56.100 -0.081 0.000 0.939 144 R CB 1.205 31.519 30.300 0.024 0.000 1.179 144 R HN 0.623 nan 8.270 nan 0.000 0.472 145 L N 2.406 123.558 121.223 -0.119 0.000 2.388 145 L HA 0.658 5.004 4.340 0.010 0.000 0.264 145 L C -0.689 176.171 176.870 -0.017 0.000 0.998 145 L CA -0.645 54.099 54.840 -0.160 0.000 0.817 145 L CB 2.042 43.862 42.059 -0.399 0.000 1.338 145 L HN 0.716 nan 8.230 nan 0.000 0.414 146 R N 1.176 121.665 120.500 -0.019 0.000 2.734 146 R HA 0.735 5.081 4.340 0.010 0.000 0.271 146 R C -1.617 174.587 176.300 -0.160 0.000 1.021 146 R CA -0.991 55.043 56.100 -0.111 0.000 0.893 146 R CB 1.022 31.299 30.300 -0.038 0.000 1.244 146 R HN 0.379 nan 8.270 nan 0.000 0.464 147 L N 0.731 121.755 121.223 -0.332 0.000 2.467 147 L HA 0.545 4.891 4.340 0.010 0.000 0.270 147 L C 0.455 176.849 176.870 -0.793 0.000 1.205 147 L CA 0.372 54.906 54.840 -0.510 0.000 0.828 147 L CB 1.001 42.673 42.059 -0.645 0.000 1.101 147 L HN 0.966 nan 8.230 nan 0.000 0.479 148 G N 1.174 109.140 108.800 -1.390 0.000 2.733 148 G HA2 0.423 4.389 3.960 0.010 0.000 0.297 148 G HA3 0.423 4.389 3.960 0.010 0.000 0.297 148 G C -1.700 172.367 174.900 -1.389 0.000 1.422 148 G CA -0.472 43.423 45.100 -2.008 0.000 0.942 148 G HN 0.351 nan 8.290 nan 0.000 0.510 149 Y N 0.218 120.152 120.300 -0.610 0.000 2.298 149 Y HA 0.366 4.921 4.550 0.009 0.000 0.329 149 Y C 1.901 177.788 175.900 -0.023 0.000 1.293 149 Y CA 0.018 57.988 58.100 -0.216 0.000 1.388 149 Y CB 1.687 40.121 38.460 -0.044 0.000 1.309 149 Y HN 0.630 nan 8.280 nan 0.000 0.544 150 G N 0.806 109.743 108.800 0.228 0.000 2.421 150 G HA2 -0.263 3.703 3.960 0.010 0.000 0.216 150 G HA3 -0.263 3.703 3.960 0.010 0.000 0.216 150 G C 1.308 176.286 174.900 0.131 0.000 1.171 150 G CA 0.682 45.876 45.100 0.157 0.000 0.775 150 G HN 0.449 nan 8.290 nan 0.000 0.543 151 K N 0.893 121.344 120.400 0.084 0.000 2.555 151 K HA 0.111 4.437 4.320 0.010 0.000 0.193 151 K C 1.857 178.539 176.600 0.137 0.000 1.032 151 K CA 0.415 56.745 56.287 0.071 0.000 1.004 151 K CB -0.076 32.446 32.500 0.036 0.000 0.804 151 K HN 0.519 nan 8.250 nan 0.000 0.496 152 E N -0.800 119.527 120.200 0.212 0.000 2.013 152 E HA -0.128 4.228 4.350 0.010 0.000 0.194 152 E C 1.011 177.772 176.600 0.268 0.000 0.973 152 E CA 0.801 57.352 56.400 0.252 0.000 0.842 152 E CB -0.090 29.792 29.700 0.302 0.000 0.801 152 E HN 0.443 nan 8.360 nan 0.000 0.476 153 H N -1.625 117.586 119.070 0.234 0.000 3.058 153 H HA 0.250 4.812 4.556 0.009 0.000 0.266 153 H C 0.519 175.891 175.328 0.074 0.000 1.135 153 H CA 0.965 57.091 56.048 0.130 0.000 1.174 153 H CB 1.004 30.821 29.762 0.091 0.000 1.581 153 H HN 0.394 nan 8.280 nan 0.000 0.553 154 A N 1.715 124.614 122.820 0.133 0.000 3.408 154 A HA -0.360 3.966 4.320 0.010 0.000 0.269 154 A C 2.012 179.624 177.584 0.046 0.000 1.124 154 A CA 1.900 53.970 52.037 0.056 0.000 0.999 154 A CB -2.085 16.897 19.000 -0.029 0.000 1.067 154 A HN 0.718 nan 8.150 nan 0.000 0.815 155 K N -1.358 119.101 120.400 0.098 0.000 2.155 155 K HA 0.110 4.436 4.320 0.010 0.000 0.203 155 K C 1.450 177.970 176.600 -0.133 0.000 1.052 155 K CA 1.537 57.797 56.287 -0.046 0.000 0.948 155 K CB -0.327 32.083 32.500 -0.150 0.000 0.728 155 K HN 0.457 nan 8.250 nan 0.000 0.448 156 F N 2.069 122.062 119.950 0.072 0.000 2.661 156 F HA 0.196 4.728 4.527 0.009 0.000 0.298 156 F C 0.829 176.639 175.800 0.017 0.000 1.137 156 F CA -0.319 57.697 58.000 0.027 0.000 1.454 156 F CB -0.006 39.005 39.000 0.019 0.000 1.103 156 F HN -0.147 nan 8.300 nan 0.000 0.577 157 I N 3.749 124.417 120.570 0.164 0.000 2.752 157 I HA -0.079 4.097 4.170 0.010 0.000 0.286 157 I C -1.098 175.058 176.117 0.066 0.000 1.180 157 I CA -0.901 60.455 61.300 0.093 0.000 1.404 157 I CB 0.438 38.467 38.000 0.049 0.000 1.389 157 I HN -0.063 nan 8.210 nan 0.000 0.549 158 P HA -0.016 nan 4.420 nan 0.000 0.220 158 P C 0.466 177.785 177.300 0.031 0.000 1.154 158 P CA 0.654 63.782 63.100 0.047 0.000 0.830 158 P CB 0.563 32.292 31.700 0.048 0.000 0.803 159 V N 1.489 121.417 119.914 0.024 0.000 2.481 159 V HA 0.285 4.411 4.120 0.010 0.000 0.286 159 V C 1.370 177.470 176.094 0.011 0.000 1.042 159 V CA 0.310 62.620 62.300 0.018 0.000 0.928 159 V CB 1.448 33.281 31.823 0.016 0.000 0.986 159 V HN 0.179 nan 8.190 nan 0.000 0.462 160 S N 5.456 121.162 115.700 0.011 0.000 2.502 160 S HA 0.267 4.743 4.470 0.010 0.000 0.215 160 S C 0.066 174.669 174.600 0.005 0.000 1.009 160 S CA 0.038 58.241 58.200 0.006 0.000 0.908 160 S CB 0.188 63.392 63.200 0.007 0.000 0.801 160 S HN 0.705 nan 8.310 nan 0.000 0.505 161 L N 1.533 122.761 121.223 0.009 0.000 2.529 161 L HA 0.755 5.101 4.340 0.010 0.000 0.260 161 L C -0.956 175.922 176.870 0.013 0.000 0.997 161 L CA -0.293 54.553 54.840 0.009 0.000 0.885 161 L CB 1.394 43.461 42.059 0.013 0.000 1.185 161 L HN 0.161 nan 8.230 nan 0.000 0.442 162 A N 5.690 128.513 122.820 0.005 0.000 2.664 162 A HA 0.747 5.073 4.320 0.010 0.000 0.338 162 A C -0.912 176.674 177.584 0.004 0.000 1.280 162 A CA -0.225 51.817 52.037 0.007 0.000 0.809 162 A CB -0.092 18.904 19.000 -0.007 0.000 1.114 162 A HN 0.496 nan 8.150 nan 0.000 0.479 163 I N 1.132 121.713 120.570 0.020 0.000 2.562 163 I HA 0.513 4.689 4.170 0.010 0.000 0.301 163 I C -0.334 175.808 176.117 0.041 0.000 1.003 163 I CA -0.585 60.724 61.300 0.016 0.000 1.127 163 I CB 2.255 40.263 38.000 0.013 0.000 1.304 163 I HN 0.236 nan 8.210 nan 0.000 0.446 164 V N 5.787 125.714 119.914 0.022 0.000 2.525 164 V HA 0.658 4.784 4.120 0.010 0.000 0.299 164 V C -0.544 175.568 176.094 0.031 0.000 1.034 164 V CA -0.688 61.644 62.300 0.053 0.000 0.863 164 V CB 1.620 33.444 31.823 0.002 0.000 0.999 164 V HN 0.834 nan 8.190 nan 0.000 0.423 165 R N 3.338 123.902 120.500 0.107 0.000 2.867 165 R HA 0.731 5.077 4.340 0.010 0.000 0.268 165 R C -1.369 175.146 176.300 0.358 0.000 1.014 165 R CA -0.900 55.247 56.100 0.077 0.000 0.946 165 R CB 0.654 30.957 30.300 0.005 0.000 1.208 165 R HN 0.357 nan 8.270 nan 0.000 0.477 166 Y N 0.170 120.606 120.300 0.228 0.000 2.397 166 Y HA 0.136 4.692 4.550 0.010 0.000 0.335 166 Y C 0.183 176.239 175.900 0.261 0.000 1.213 166 Y CA -1.278 57.044 58.100 0.370 0.000 1.391 166 Y CB 0.047 38.673 38.460 0.278 0.000 1.293 166 Y HN 0.545 nan 8.280 nan 0.000 0.557 167 Y N 5.517 125.998 120.300 0.301 0.000 2.465 167 Y HA 0.199 4.754 4.550 0.010 0.000 0.331 167 Y C -2.139 173.833 175.900 0.120 0.000 1.102 167 Y CA -2.008 56.182 58.100 0.149 0.000 1.358 167 Y CB 0.433 38.928 38.460 0.060 0.000 1.213 167 Y HN 0.353 nan 8.280 nan 0.000 0.525 168 P HA 0.215 nan 4.420 nan 0.000 0.286 168 P C -1.447 175.840 177.300 -0.022 0.000 1.261 168 P CA -0.660 62.391 63.100 -0.081 0.000 0.821 168 P CB 1.318 32.919 31.700 -0.164 0.000 1.013 169 K N 2.534 122.960 120.400 0.043 0.000 2.578 169 K HA 0.388 4.714 4.320 0.010 0.000 0.250 169 K C -1.854 174.762 176.600 0.026 0.000 0.955 169 K CA -0.704 55.620 56.287 0.061 0.000 0.825 169 K CB 1.578 34.139 32.500 0.101 0.000 1.151 169 K HN 0.211 nan 8.250 nan 0.000 0.432 170 V N 3.979 123.891 119.914 -0.004 0.000 2.448 170 V HA 0.443 4.569 4.120 0.010 0.000 0.295 170 V C -0.105 175.996 176.094 0.011 0.000 1.025 170 V CA -0.763 61.522 62.300 -0.025 0.000 0.859 170 V CB 1.642 33.375 31.823 -0.150 0.000 0.988 170 V HN 0.711 nan 8.190 nan 0.000 0.431 171 E N 4.294 124.531 120.200 0.063 0.000 2.263 171 E HA 0.632 4.988 4.350 0.010 0.000 0.264 171 E C -1.359 175.329 176.600 0.147 0.000 0.923 171 E CA -0.903 55.546 56.400 0.082 0.000 0.802 171 E CB 2.750 32.493 29.700 0.072 0.000 1.228 171 E HN 0.484 nan 8.360 nan 0.000 0.417 172 I N 2.195 122.843 120.570 0.130 0.000 2.439 172 I HA 0.205 4.381 4.170 0.010 0.000 0.283 172 I C 0.488 176.655 176.117 0.083 0.000 1.023 172 I CA -0.313 61.073 61.300 0.145 0.000 1.100 172 I CB 0.945 39.042 38.000 0.162 0.000 1.238 172 I HN 0.537 nan 8.210 nan 0.000 0.445 173 L N 4.753 126.015 121.223 0.066 0.000 2.592 173 L HA 0.425 4.771 4.340 0.010 0.000 0.227 173 L C 0.916 177.804 176.870 0.031 0.000 1.127 173 L CA 0.183 55.049 54.840 0.043 0.000 0.884 173 L CB 0.187 42.269 42.059 0.037 0.000 1.065 173 L HN 0.918 nan 8.230 nan 0.000 0.457 174 G N -1.042 107.777 108.800 0.030 0.000 2.316 174 G HA2 0.025 3.991 3.960 0.010 0.000 0.296 174 G HA3 0.025 3.991 3.960 0.010 0.000 0.296 174 G C -1.917 172.987 174.900 0.007 0.000 1.399 174 G CA -0.793 44.317 45.100 0.017 0.000 0.833 174 G HN -0.112 nan 8.290 nan 0.000 0.565 175 N N -1.166 117.533 118.700 -0.002 0.000 2.479 175 N HA 0.609 5.355 4.740 0.010 0.000 0.285 175 N C -0.776 174.710 175.510 -0.040 0.000 1.075 175 N CA -0.099 52.942 53.050 -0.016 0.000 0.967 175 N CB 1.481 39.965 38.487 -0.005 0.000 1.137 175 N HN 0.880 nan 8.380 nan 0.000 0.472 176 c N 3.770 122.324 118.600 -0.076 0.000 2.446 176 c HA 0.430 5.006 4.570 0.010 0.000 0.329 176 c C 1.007 175.035 174.090 -0.104 0.000 1.166 176 c CA -0.606 55.668 56.329 -0.093 0.000 1.341 176 c CB 0.598 43.031 42.510 -0.129 0.000 1.970 176 c HN 0.779 nan 8.230 nan 0.000 0.452 177 E N 2.252 122.411 120.200 -0.070 0.000 2.274 177 E HA -0.082 4.274 4.350 0.010 0.000 0.194 177 E C 1.357 177.912 176.600 -0.075 0.000 0.996 177 E CA 1.119 57.482 56.400 -0.061 0.000 0.840 177 E CB 0.248 29.922 29.700 -0.043 0.000 0.772 177 E HN 0.700 nan 8.360 nan 0.000 0.491 178 K N -0.445 119.904 120.400 -0.085 0.000 2.361 178 K HA 0.064 4.390 4.320 0.010 0.000 0.196 178 K C 1.862 178.406 176.600 -0.092 0.000 1.039 178 K CA 0.635 56.869 56.287 -0.089 0.000 1.001 178 K CB -0.125 32.326 32.500 -0.081 0.000 0.795 178 K HN 0.118 nan 8.250 nan 0.000 0.495 179 G N 0.660 109.359 108.800 -0.168 0.000 2.422 179 G HA2 -0.256 3.710 3.960 0.010 0.000 0.218 179 G HA3 -0.256 3.710 3.960 0.010 0.000 0.218 179 G C 1.560 176.329 174.900 -0.218 0.000 1.146 179 G CA 0.980 45.893 45.100 -0.311 0.000 0.769 179 G HN 0.348 nan 8.290 nan 0.000 0.547 180 A N 0.827 123.573 122.820 -0.124 0.000 1.872 180 A HA 0.022 4.348 4.320 0.010 0.000 0.214 180 A C 2.613 180.229 177.584 0.053 0.000 1.187 180 A CA 2.488 54.558 52.037 0.055 0.000 0.614 180 A CB -1.034 18.003 19.000 0.063 0.000 0.826 180 A HN 0.482 nan 8.150 nan 0.000 0.442 181 T N -1.453 113.102 114.554 0.002 0.000 3.072 181 T HA -0.014 4.342 4.350 0.010 0.000 0.266 181 T C 1.389 176.089 174.700 -0.001 0.000 1.127 181 T CA 1.396 63.492 62.100 -0.006 0.000 1.107 181 T CB -0.507 68.338 68.868 -0.037 0.000 0.910 181 T HN 0.795 nan 8.240 nan 0.000 0.513 182 V N -2.120 117.807 119.914 0.020 0.000 3.644 182 V HA 0.384 4.510 4.120 0.010 0.000 0.267 182 V C 1.391 177.557 176.094 0.119 0.000 1.277 182 V CA -1.049 61.290 62.300 0.065 0.000 1.096 182 V CB -1.126 30.771 31.823 0.124 0.000 0.828 182 V HN 0.541 nan 8.190 nan 0.000 0.446 183 C N 4.084 123.461 119.300 0.129 0.000 2.653 183 C HA 0.499 4.965 4.460 0.010 0.000 0.421 183 C C -0.051 174.997 174.990 0.096 0.000 1.334 183 C CA -0.151 58.958 59.018 0.151 0.000 1.885 183 C CB 0.793 28.679 27.740 0.242 0.000 2.645 183 C HN 0.629 nan 8.230 nan 0.000 0.601 184 P HA 0.189 nan 4.420 nan 0.000 0.275 184 P C 0.487 177.803 177.300 0.027 0.000 1.310 184 P CA 0.817 63.944 63.100 0.046 0.000 0.904 184 P CB 0.323 32.047 31.700 0.041 0.000 1.381 185 E N -0.399 119.815 120.200 0.024 0.000 2.539 185 E HA 0.256 4.611 4.350 0.010 0.000 0.215 185 E C 0.900 177.495 176.600 -0.009 0.000 0.965 185 E CA 0.353 56.752 56.400 -0.001 0.000 1.019 185 E CB 0.055 29.745 29.700 -0.016 0.000 1.059 185 E HN 0.217 nan 8.360 nan 0.000 0.496 186 G N 1.698 110.504 108.800 0.010 0.000 2.470 186 G HA2 -0.218 3.748 3.960 0.010 0.000 0.286 186 G HA3 -0.218 3.748 3.960 0.010 0.000 0.286 186 G C 0.685 175.564 174.900 -0.034 0.000 1.115 186 G CA 0.330 45.434 45.100 0.005 0.000 1.122 186 G HN 0.158 nan 8.290 nan 0.000 0.522 187 V N -0.209 119.672 119.914 -0.055 0.000 2.490 187 V HA 0.352 4.478 4.120 0.010 0.000 0.238 187 V C 1.349 177.264 176.094 -0.297 0.000 1.056 187 V CA 1.100 63.265 62.300 -0.225 0.000 1.075 187 V CB -0.263 31.346 31.823 -0.357 0.000 0.746 187 V HN 0.394 nan 8.190 nan 0.000 0.479 188 F N 0.777 120.730 119.950 0.005 0.000 2.410 188 F HA 0.523 5.056 4.527 0.011 0.000 0.348 188 F C 0.301 176.104 175.800 0.005 0.000 1.106 188 F CA -0.021 57.984 58.000 0.008 0.000 1.163 188 F CB 0.786 39.794 39.000 0.013 0.000 1.129 188 F HN 0.040 nan 8.300 nan 0.000 0.516 189 E N 3.680 123.987 120.200 0.178 0.000 2.283 189 E HA 0.366 4.722 4.350 0.010 0.000 0.258 189 E C -1.363 175.292 176.600 0.091 0.000 0.893 189 E CA -0.626 55.837 56.400 0.105 0.000 0.798 189 E CB 1.043 30.775 29.700 0.054 0.000 1.242 189 E HN 0.533 nan 8.360 nan 0.000 0.414 190 L N 5.075 126.343 121.223 0.074 0.000 2.500 190 L HA 0.098 4.444 4.340 0.010 0.000 0.272 190 L C 1.398 178.290 176.870 0.037 0.000 1.149 190 L CA 0.256 55.127 54.840 0.051 0.000 0.897 190 L CB 0.331 42.409 42.059 0.032 0.000 1.178 190 L HN 0.570 nan 8.230 nan 0.000 0.473 191 K N 1.666 122.087 120.400 0.035 0.000 1.995 191 K HA -0.081 4.245 4.320 0.010 0.000 0.207 191 K C 0.776 177.387 176.600 0.019 0.000 1.041 191 K CA 1.362 57.664 56.287 0.026 0.000 0.942 191 K CB 0.124 32.639 32.500 0.026 0.000 0.731 191 K HN 0.594 nan 8.250 nan 0.000 0.439 192 D N -2.629 117.781 120.400 0.017 0.000 2.510 192 D HA 0.110 4.756 4.640 0.010 0.000 0.234 192 D C 0.087 176.393 176.300 0.010 0.000 1.178 192 D CA 0.464 54.471 54.000 0.012 0.000 0.816 192 D CB 1.445 42.251 40.800 0.010 0.000 1.143 192 D HN 0.312 nan 8.370 nan 0.000 0.526 193 G N 0.722 109.529 108.800 0.012 0.000 3.698 193 G HA2 -0.001 3.965 3.960 0.010 0.000 0.222 193 G HA3 -0.001 3.965 3.960 0.010 0.000 0.222 193 G C -0.330 174.576 174.900 0.010 0.000 0.908 193 G CA -0.632 44.472 45.100 0.007 0.000 1.077 193 G HN 0.066 nan 8.290 nan 0.000 0.709 194 K N 0.692 121.104 120.400 0.020 0.000 2.513 194 K HA 0.501 4.827 4.320 0.010 0.000 0.251 194 K C 0.038 176.668 176.600 0.051 0.000 0.939 194 K CA -0.810 55.493 56.287 0.028 0.000 0.793 194 K CB 2.384 34.901 32.500 0.028 0.000 1.241 194 K HN 0.084 nan 8.250 nan 0.000 0.431 195 L N 2.360 123.621 121.223 0.065 0.000 2.485 195 L HA 0.091 4.437 4.340 0.010 0.000 0.275 195 L C 0.363 177.335 176.870 0.170 0.000 1.207 195 L CA 0.515 55.442 54.840 0.145 0.000 0.855 195 L CB 0.460 42.614 42.059 0.159 0.000 1.114 195 L HN 0.731 nan 8.230 nan 0.000 0.485 196 S N 1.233 117.045 115.700 0.187 0.000 2.546 196 S HA 0.505 4.981 4.470 0.010 0.000 0.272 196 S C -0.826 173.803 174.600 0.048 0.000 1.140 196 S CA -1.030 57.234 58.200 0.107 0.000 0.920 196 S CB 1.643 64.879 63.200 0.061 0.000 1.083 196 S HN 0.180 nan 8.310 nan 0.000 0.476 197 V N 4.021 123.916 119.914 -0.032 0.000 2.439 197 V HA 0.284 4.410 4.120 0.010 0.000 0.271 197 V C 1.238 177.286 176.094 -0.076 0.000 1.040 197 V CA 0.009 62.225 62.300 -0.139 0.000 1.002 197 V CB 0.590 32.314 31.823 -0.165 0.000 1.000 197 V HN 1.026 nan 8.190 nan 0.000 0.477 198 K N 3.291 123.645 120.400 -0.077 0.000 2.335 198 K HA 0.188 4.514 4.320 0.010 0.000 0.195 198 K C 0.417 176.984 176.600 -0.055 0.000 1.058 198 K CA 0.278 56.538 56.287 -0.045 0.000 0.988 198 K CB 0.398 32.884 32.500 -0.023 0.000 0.880 198 K HN 0.673 nan 8.250 nan 0.000 0.513 199 N N 1.123 119.772 118.700 -0.085 0.000 2.607 199 N HA 0.021 4.767 4.740 0.010 0.000 0.271 199 N C -0.135 175.301 175.510 -0.124 0.000 1.142 199 N CA -0.026 52.972 53.050 -0.086 0.000 0.810 199 N CB 1.290 39.733 38.487 -0.073 0.000 1.306 199 N HN -0.021 nan 8.380 nan 0.000 0.536 200 E N 2.461 122.589 120.200 -0.120 0.000 2.274 200 E HA -0.036 4.320 4.350 0.010 0.000 0.194 200 E C 0.985 177.474 176.600 -0.185 0.000 0.996 200 E CA 0.782 57.093 56.400 -0.149 0.000 0.840 200 E CB 0.267 29.904 29.700 -0.106 0.000 0.772 200 E HN 0.649 nan 8.360 nan 0.000 0.491 201 L N 0.081 121.199 121.223 -0.175 0.000 2.156 201 L HA -0.073 4.273 4.340 0.010 0.000 0.208 201 L C 2.527 179.301 176.870 -0.160 0.000 1.095 201 L CA 0.940 55.653 54.840 -0.213 0.000 0.770 201 L CB -0.316 41.654 42.059 -0.148 0.000 0.914 201 L HN 0.091 nan 8.230 nan 0.000 0.439 202 A N -0.938 121.809 122.820 -0.121 0.000 2.121 202 A HA -0.155 4.171 4.320 0.010 0.000 0.218 202 A C 1.416 178.952 177.584 -0.080 0.000 1.154 202 A CA 0.330 52.313 52.037 -0.090 0.000 0.679 202 A CB -0.855 18.100 19.000 -0.075 0.000 0.795 202 A HN 0.512 nan 8.150 nan 0.000 0.458 203 C N 1.386 120.626 119.300 -0.099 0.000 2.634 203 C HA 0.436 4.902 4.460 0.010 0.000 0.417 203 C C 1.573 176.534 174.990 -0.050 0.000 1.334 203 C CA 0.500 59.475 59.018 -0.072 0.000 1.829 203 C CB -0.448 27.240 27.740 -0.087 0.000 2.665 203 C HN 0.714 nan 8.230 nan 0.000 0.614 204 T N 3.912 118.452 114.554 -0.024 0.000 2.664 204 T HA 0.327 4.683 4.350 0.010 0.000 0.232 204 T C 0.811 175.506 174.700 -0.009 0.000 0.958 204 T CA 0.006 62.093 62.100 -0.022 0.000 1.095 204 T CB -0.016 68.838 68.868 -0.024 0.000 1.938 204 T HN 0.650 nan 8.240 nan 0.000 0.536 205 L N 0.543 121.756 121.223 -0.018 0.000 2.117 205 L HA 0.202 4.548 4.340 0.010 0.000 0.200 205 L C 2.634 179.508 176.870 0.006 0.000 1.110 205 L CA 1.767 56.604 54.840 -0.005 0.000 0.774 205 L CB -1.033 41.011 42.059 -0.025 0.000 0.934 205 L HN 1.139 nan 8.230 nan 0.000 0.456 206 C N 0.197 119.496 119.300 -0.003 0.000 5.885 206 C HA -0.473 3.993 4.460 0.010 0.000 0.328 206 C C 1.662 176.651 174.990 -0.003 0.000 2.433 206 C CA 2.370 61.390 59.018 0.003 0.000 2.197 206 C CB -1.822 25.930 27.740 0.020 0.000 3.236 206 C HN 0.881 nan 8.230 nan 0.000 0.260 207 E N -0.535 119.673 120.200 0.013 0.000 3.070 207 E HA -0.247 4.109 4.350 0.010 0.000 0.285 207 E C 0.677 177.251 176.600 -0.043 0.000 0.972 207 E CA 0.764 57.165 56.400 0.001 0.000 0.915 207 E CB -1.143 28.550 29.700 -0.012 0.000 1.466 207 E HN 0.883 nan 8.360 nan 0.000 0.432 208 E N -0.492 119.691 120.200 -0.028 0.000 2.106 208 E HA -0.173 4.183 4.350 0.010 0.000 0.192 208 E C 2.265 178.838 176.600 -0.045 0.000 0.984 208 E CA 1.546 57.891 56.400 -0.091 0.000 0.806 208 E CB -0.257 29.472 29.700 0.049 0.000 0.750 208 E HN 0.722 nan 8.360 nan 0.000 0.458 209 C N 0.214 119.549 119.300 0.060 0.000 2.419 209 C HA 0.014 4.480 4.460 0.010 0.000 0.283 209 C C 2.579 177.568 174.990 -0.000 0.000 1.373 209 C CA 0.038 59.084 59.018 0.048 0.000 1.781 209 C CB -1.438 26.351 27.740 0.080 0.000 1.886 209 C HN 0.209 nan 8.230 nan 0.000 0.520 210 L N 0.674 121.885 121.223 -0.019 0.000 2.168 210 L HA 0.037 4.383 4.340 0.010 0.000 0.203 210 L C 3.089 179.906 176.870 -0.088 0.000 1.078 210 L CA 1.246 56.065 54.840 -0.034 0.000 0.780 210 L CB -0.726 41.321 42.059 -0.019 0.000 0.939 210 L HN 0.222 nan 8.230 nan 0.000 0.451 211 R N 0.306 120.688 120.500 -0.197 0.000 2.091 211 R HA -0.212 4.133 4.340 0.010 0.000 0.238 211 R C 1.971 178.098 176.300 -0.288 0.000 1.136 211 R CA 2.030 57.935 56.100 -0.325 0.000 0.959 211 R CB -0.696 29.268 30.300 -0.562 0.000 0.856 211 R HN 0.361 nan 8.270 nan 0.000 0.437 212 Y N -1.041 119.248 120.300 -0.019 0.000 2.262 212 Y HA 0.107 4.663 4.550 0.009 0.000 0.295 212 Y C 0.960 176.839 175.900 -0.036 0.000 1.121 212 Y CA 0.336 58.420 58.100 -0.027 0.000 1.144 212 Y CB 0.268 38.708 38.460 -0.033 0.000 1.043 212 Y HN 0.221 nan 8.280 nan 0.000 0.528 213 c N 1.128 119.782 118.600 0.090 0.000 2.409 213 c HA 0.513 5.089 4.570 0.010 0.000 0.297 213 c C -0.890 173.199 174.090 -0.002 0.000 1.083 213 c CA -1.882 54.461 56.329 0.023 0.000 1.515 213 c CB -1.622 40.880 42.510 -0.013 0.000 1.869 213 c HN 0.185 nan 8.230 nan 0.000 0.413 214 N N 1.795 120.495 118.700 0.001 0.000 2.483 214 N HA 0.455 5.201 4.740 0.010 0.000 0.264 214 N C 1.396 176.907 175.510 0.001 0.000 1.197 214 N CA 1.485 54.533 53.050 -0.003 0.000 0.927 214 N CB 0.512 38.997 38.487 -0.003 0.000 1.065 214 N HN 1.269 nan 8.380 nan 0.000 0.461 215 G N 0.939 109.743 108.800 0.006 0.000 2.184 215 G HA2 -0.287 3.679 3.960 0.010 0.000 0.264 215 G HA3 -0.287 3.679 3.960 0.010 0.000 0.264 215 G C 0.562 175.471 174.900 0.015 0.000 0.975 215 G CA 0.255 45.362 45.100 0.012 0.000 0.642 215 G HN 0.512 nan 8.290 nan 0.000 0.536 216 L N -0.297 120.930 121.223 0.007 0.000 2.592 216 L HA 0.476 4.822 4.340 0.010 0.000 0.227 216 L C 0.651 177.537 176.870 0.027 0.000 1.127 216 L CA 0.392 55.236 54.840 0.006 0.000 0.884 216 L CB 0.154 42.202 42.059 -0.018 0.000 1.065 216 L HN 0.251 nan 8.230 nan 0.000 0.457 217 I N -0.478 120.119 120.570 0.045 0.000 2.571 217 I HA 0.294 4.470 4.170 0.010 0.000 0.289 217 I C -0.270 175.905 176.117 0.097 0.000 1.115 217 I CA -0.385 60.980 61.300 0.108 0.000 1.045 217 I CB 2.425 40.518 38.000 0.155 0.000 1.238 217 I HN -0.065 nan 8.210 nan 0.000 0.424 218 R N 6.454 127.014 120.500 0.099 0.000 2.407 218 R HA 0.798 5.144 4.340 0.010 0.000 0.303 218 R C -1.414 174.937 176.300 0.084 0.000 0.981 218 R CA -0.472 55.674 56.100 0.077 0.000 0.905 218 R CB 1.151 31.486 30.300 0.060 0.000 1.099 218 R HN 0.603 nan 8.270 nan 0.000 0.459 219 I N 3.013 123.628 120.570 0.074 0.000 2.545 219 I HA 0.360 4.536 4.170 0.010 0.000 0.292 219 I C -0.529 175.630 176.117 0.070 0.000 1.040 219 I CA -0.452 60.891 61.300 0.071 0.000 1.068 219 I CB 2.221 40.266 38.000 0.074 0.000 1.251 219 I HN 0.778 nan 8.210 nan 0.000 0.424 220 S N 2.715 118.461 115.700 0.076 0.000 2.656 220 S HA 0.704 5.180 4.470 0.010 0.000 0.273 220 S C -0.623 174.048 174.600 0.118 0.000 1.168 220 S CA -0.800 57.453 58.200 0.088 0.000 0.817 220 S CB 1.641 64.882 63.200 0.068 0.000 1.146 220 S HN 0.641 nan 8.310 nan 0.000 0.475 221 S N -0.140 115.637 115.700 0.127 0.000 2.690 221 S HA 0.786 5.262 4.470 0.010 0.000 0.291 221 S C -0.564 174.078 174.600 0.070 0.000 1.138 221 S CA -0.754 57.530 58.200 0.139 0.000 1.013 221 S CB 1.017 64.293 63.200 0.126 0.000 1.053 221 S HN 1.039 nan 8.310 nan 0.000 0.539 222 V N 2.100 122.047 119.914 0.054 0.000 2.357 222 V HA 0.333 4.459 4.120 0.010 0.000 0.284 222 V C 0.183 176.194 176.094 -0.138 0.000 1.018 222 V CA -0.837 61.448 62.300 -0.026 0.000 0.841 222 V CB 0.894 32.699 31.823 -0.030 0.000 0.991 222 V HN 0.943 nan 8.190 nan 0.000 0.437 223 E N 3.657 123.783 120.200 -0.124 0.000 3.379 223 E HA -0.185 4.171 4.350 0.010 0.000 0.257 223 E C 0.434 176.891 176.600 -0.239 0.000 0.882 223 E CA 0.933 57.241 56.400 -0.154 0.000 0.962 223 E CB -0.058 29.583 29.700 -0.099 0.000 0.900 223 E HN 0.868 nan 8.360 nan 0.000 0.560 224 D N 1.451 121.636 120.400 -0.358 0.000 3.059 224 D HA -0.192 4.454 4.640 0.010 0.000 0.213 224 D C -0.465 175.454 176.300 -0.635 0.000 1.144 224 D CA 1.364 55.090 54.000 -0.458 0.000 0.975 224 D CB -0.594 40.111 40.800 -0.159 0.000 1.125 224 D HN 0.358 nan 8.370 nan 0.000 0.412 225 K N 0.367 120.375 120.400 -0.654 0.000 2.262 225 K HA 0.481 4.807 4.320 0.010 0.000 0.282 225 K C -0.619 175.775 176.600 -0.342 0.000 1.066 225 K CA -0.193 55.853 56.287 -0.401 0.000 0.901 225 K CB 0.821 33.119 32.500 -0.336 0.000 1.089 225 K HN 0.159 nan 8.250 nan 0.000 0.476 226 Y N 2.000 122.488 120.300 0.313 0.000 2.524 226 Y HA 0.397 4.953 4.550 0.009 0.000 0.347 226 Y C -0.004 176.137 175.900 0.402 0.000 1.005 226 Y CA -1.444 56.873 58.100 0.363 0.000 1.025 226 Y CB 1.802 40.446 38.460 0.306 0.000 1.275 226 Y HN 0.224 nan 8.280 nan 0.000 0.460 227 I N 4.304 125.171 120.570 0.496 0.000 2.307 227 I HA 0.235 4.411 4.170 0.010 0.000 0.287 227 I C -0.537 175.757 176.117 0.295 0.000 1.054 227 I CA -0.296 61.206 61.300 0.336 0.000 1.218 227 I CB 0.876 39.002 38.000 0.209 0.000 1.398 227 I HN 0.473 nan 8.210 nan 0.000 0.475 228 L N 7.444 128.867 121.223 0.334 0.000 2.334 228 L HA 0.457 4.803 4.340 0.010 0.000 0.277 228 L C -0.286 176.682 176.870 0.163 0.000 1.075 228 L CA -0.024 54.986 54.840 0.283 0.000 0.804 228 L CB 1.124 43.477 42.059 0.491 0.000 1.174 228 L HN 0.570 nan 8.230 nan 0.000 0.438 229 E N 4.989 125.260 120.200 0.118 0.000 2.331 229 E HA 0.577 4.933 4.350 0.010 0.000 0.275 229 E C -1.409 175.230 176.600 0.065 0.000 0.895 229 E CA -0.647 55.802 56.400 0.081 0.000 0.753 229 E CB 2.542 32.279 29.700 0.062 0.000 1.216 229 E HN 0.489 nan 8.360 nan 0.000 0.434 230 L N 0.946 122.205 121.223 0.059 0.000 2.250 230 L HA 0.659 5.005 4.340 0.010 0.000 0.252 230 L C -0.744 176.152 176.870 0.042 0.000 1.054 230 L CA -0.782 54.086 54.840 0.046 0.000 0.856 230 L CB 2.198 44.285 42.059 0.047 0.000 1.443 230 L HN 0.587 nan 8.230 nan 0.000 0.427 231 E N 0.560 120.781 120.200 0.034 0.000 2.749 231 E HA 0.092 4.448 4.350 0.010 0.000 0.360 231 E C -1.326 175.289 176.600 0.025 0.000 1.037 231 E CA -0.173 56.245 56.400 0.031 0.000 0.684 231 E CB 0.911 30.628 29.700 0.029 0.000 1.422 231 E HN 0.612 nan 8.360 nan 0.000 0.407 232 S N 0.651 116.366 115.700 0.026 0.000 2.572 232 S HA 0.111 4.587 4.470 0.010 0.000 0.279 232 S C 1.446 176.057 174.600 0.018 0.000 1.341 232 S CA -0.150 58.064 58.200 0.024 0.000 1.043 232 S CB 1.480 64.695 63.200 0.026 0.000 0.887 232 S HN 0.662 nan 8.310 nan 0.000 0.516 233 V N -0.415 119.509 119.914 0.016 0.000 3.380 233 V HA 0.467 4.593 4.120 0.010 0.000 0.268 233 V C 1.438 177.534 176.094 0.003 0.000 1.168 233 V CA 0.856 63.162 62.300 0.009 0.000 1.156 233 V CB -1.211 30.617 31.823 0.008 0.000 0.785 233 V HN 1.583 nan 8.190 nan 0.000 0.487 234 G N -0.724 108.081 108.800 0.008 0.000 2.260 234 G HA2 -0.212 3.754 3.960 0.010 0.000 0.179 234 G HA3 -0.212 3.754 3.960 0.010 0.000 0.179 234 G C 0.787 175.692 174.900 0.009 0.000 1.002 234 G CA 0.375 45.476 45.100 0.002 0.000 0.677 234 G HN 0.473 nan 8.290 nan 0.000 0.486 235 S N -0.488 115.225 115.700 0.022 0.000 2.362 235 S HA 0.404 4.880 4.470 0.010 0.000 0.221 235 S C 0.797 175.418 174.600 0.036 0.000 1.032 235 S CA 1.027 59.249 58.200 0.037 0.000 0.973 235 S CB 0.099 63.330 63.200 0.052 0.000 0.849 235 S HN 0.346 nan 8.310 nan 0.000 0.465 236 L N 0.441 121.684 121.223 0.035 0.000 2.277 236 L HA 0.481 4.827 4.340 0.010 0.000 0.254 236 L C -0.732 176.159 176.870 0.034 0.000 1.044 236 L CA -0.717 54.145 54.840 0.037 0.000 0.842 236 L CB 1.023 43.107 42.059 0.042 0.000 1.422 236 L HN -0.211 nan 8.230 nan 0.000 0.422 237 K N 2.069 122.491 120.400 0.037 0.000 2.172 237 K HA 0.330 4.656 4.320 0.010 0.000 0.276 237 K C -1.892 174.729 176.600 0.035 0.000 1.013 237 K CA -2.041 54.265 56.287 0.032 0.000 0.913 237 K CB 1.160 33.678 32.500 0.029 0.000 1.055 237 K HN 0.234 nan 8.250 nan 0.000 0.461 238 P HA -0.216 nan 4.420 nan 0.000 0.218 238 P C 0.807 178.130 177.300 0.038 0.000 1.148 238 P CA 1.383 64.504 63.100 0.034 0.000 0.822 238 P CB 0.342 32.060 31.700 0.030 0.000 0.784 239 E N 0.670 120.888 120.200 0.031 0.000 2.150 239 E HA -0.196 4.160 4.350 0.010 0.000 0.193 239 E C 2.121 178.748 176.600 0.045 0.000 0.985 239 E CA 0.981 57.400 56.400 0.032 0.000 0.814 239 E CB -0.632 29.082 29.700 0.022 0.000 0.752 239 E HN 0.166 nan 8.360 nan 0.000 0.466 240 R N 1.259 121.789 120.500 0.049 0.000 2.100 240 R HA 0.136 4.482 4.340 0.010 0.000 0.220 240 R C 2.416 178.762 176.300 0.076 0.000 1.091 240 R CA 0.741 56.879 56.100 0.063 0.000 0.986 240 R CB -0.509 29.829 30.300 0.064 0.000 0.888 240 R HN 0.178 nan 8.270 nan 0.000 0.444 241 I N 0.642 121.253 120.570 0.067 0.000 2.194 241 I HA -0.320 3.856 4.170 0.010 0.000 0.246 241 I C 1.942 178.104 176.117 0.075 0.000 1.093 241 I CA 1.319 62.662 61.300 0.071 0.000 1.355 241 I CB -0.299 37.735 38.000 0.055 0.000 1.046 241 I HN 0.172 nan 8.210 nan 0.000 0.413 242 L N -0.189 121.076 121.223 0.070 0.000 2.017 242 L HA -0.239 4.107 4.340 0.010 0.000 0.208 242 L C 2.586 179.508 176.870 0.086 0.000 1.073 242 L CA 1.219 56.106 54.840 0.077 0.000 0.745 242 L CB -0.577 41.528 42.059 0.076 0.000 0.894 242 L HN 0.279 nan 8.230 nan 0.000 0.432 243 L N -0.399 120.874 121.223 0.084 0.000 2.046 243 L HA -0.189 4.157 4.340 0.010 0.000 0.208 243 L C 2.434 179.366 176.870 0.102 0.000 1.077 243 L CA 1.776 56.668 54.840 0.088 0.000 0.747 243 L CB -0.448 41.658 42.059 0.078 0.000 0.896 243 L HN 0.187 nan 8.230 nan 0.000 0.432 244 E N -0.235 120.038 120.200 0.121 0.000 2.482 244 E HA -0.027 4.329 4.350 0.010 0.000 0.196 244 E C 1.998 178.694 176.600 0.160 0.000 1.047 244 E CA 0.796 57.295 56.400 0.165 0.000 0.869 244 E CB 0.006 29.838 29.700 0.221 0.000 0.836 244 E HN 0.680 nan 8.360 nan 0.000 0.520 245 A N 0.714 123.605 122.820 0.117 0.000 1.935 245 A HA 0.093 4.419 4.320 0.010 0.000 0.214 245 A C 2.354 179.980 177.584 0.072 0.000 1.178 245 A CA 1.253 53.346 52.037 0.093 0.000 0.640 245 A CB -0.479 18.552 19.000 0.052 0.000 0.825 245 A HN 0.296 nan 8.150 nan 0.000 0.447 246 G N -0.359 108.488 108.800 0.078 0.000 2.408 246 G HA2 -0.112 3.854 3.960 0.010 0.000 0.215 246 G HA3 -0.112 3.854 3.960 0.010 0.000 0.215 246 G C 1.601 176.556 174.900 0.093 0.000 1.156 246 G CA 0.776 45.932 45.100 0.095 0.000 0.793 246 G HN 0.498 nan 8.290 nan 0.000 0.535 247 K N 1.022 121.474 120.400 0.087 0.000 2.147 247 K HA -0.090 4.236 4.320 0.010 0.000 0.205 247 K C 2.963 179.590 176.600 0.044 0.000 1.049 247 K CA 1.358 57.683 56.287 0.062 0.000 0.936 247 K CB -0.040 32.496 32.500 0.061 0.000 0.722 247 K HN 0.464 nan 8.250 nan 0.000 0.446 248 S N 1.342 117.084 115.700 0.069 0.000 2.345 248 S HA -0.140 4.336 4.470 0.010 0.000 0.220 248 S C 2.000 176.574 174.600 -0.043 0.000 1.031 248 S CA 0.873 59.088 58.200 0.026 0.000 0.996 248 S CB -0.418 62.840 63.200 0.097 0.000 0.882 248 S HN 0.052 nan 8.310 nan 0.000 0.445 249 I N 2.891 123.459 120.570 -0.003 0.000 2.087 249 I HA -0.210 3.966 4.170 0.010 0.000 0.240 249 I C 2.606 178.727 176.117 0.007 0.000 1.054 249 I CA 1.460 62.755 61.300 -0.010 0.000 1.311 249 I CB -1.624 36.389 38.000 0.022 0.000 1.024 249 I HN 0.349 nan 8.210 nan 0.000 0.402 250 I N 0.200 120.795 120.570 0.041 0.000 2.151 250 I HA -0.330 3.846 4.170 0.010 0.000 0.243 250 I C 2.879 178.993 176.117 -0.006 0.000 1.080 250 I CA 1.475 62.796 61.300 0.034 0.000 1.339 250 I CB -0.528 37.498 38.000 0.043 0.000 1.039 250 I HN 0.233 nan 8.210 nan 0.000 0.409 251 R N 0.790 121.274 120.500 -0.027 0.000 2.105 251 R HA -0.180 4.166 4.340 0.010 0.000 0.239 251 R C 2.296 178.556 176.300 -0.066 0.000 1.135 251 R CA 1.480 57.550 56.100 -0.050 0.000 0.967 251 R CB -0.154 30.107 30.300 -0.064 0.000 0.861 251 R HN 0.394 nan 8.270 nan 0.000 0.442 252 K N -0.228 120.115 120.400 -0.095 0.000 2.167 252 K HA -0.067 4.259 4.320 0.010 0.000 0.203 252 K C 1.945 178.504 176.600 -0.068 0.000 1.052 252 K CA 0.645 56.862 56.287 -0.117 0.000 0.956 252 K CB -0.015 32.358 32.500 -0.212 0.000 0.735 252 K HN 0.044 nan 8.250 nan 0.000 0.451 253 I N 1.479 122.026 120.570 -0.038 0.000 2.233 253 I HA -0.214 3.962 4.170 0.010 0.000 0.243 253 I C 2.173 178.284 176.117 -0.010 0.000 1.093 253 I CA 1.505 62.798 61.300 -0.010 0.000 1.380 253 I CB 0.099 38.113 38.000 0.023 0.000 1.067 253 I HN 0.059 nan 8.210 nan 0.000 0.413 254 E N 0.241 120.434 120.200 -0.012 0.000 2.107 254 E HA -0.249 4.107 4.350 0.010 0.000 0.191 254 E C 2.151 178.740 176.600 -0.018 0.000 0.982 254 E CA 1.142 57.535 56.400 -0.011 0.000 0.809 254 E CB -0.173 29.520 29.700 -0.011 0.000 0.756 254 E HN 0.474 nan 8.360 nan 0.000 0.459 255 E N -0.218 119.965 120.200 -0.027 0.000 2.150 255 E HA -0.187 4.169 4.350 0.010 0.000 0.193 255 E C 1.975 178.561 176.600 -0.023 0.000 0.985 255 E CA 0.795 57.179 56.400 -0.028 0.000 0.814 255 E CB -0.011 29.666 29.700 -0.038 0.000 0.752 255 E HN 0.269 nan 8.360 nan 0.000 0.466 256 L N 1.538 122.747 121.223 -0.024 0.000 2.005 256 L HA -0.137 4.209 4.340 0.010 0.000 0.207 256 L C 2.252 179.116 176.870 -0.011 0.000 1.072 256 L CA 2.035 56.864 54.840 -0.018 0.000 0.744 256 L CB -0.516 41.531 42.059 -0.019 0.000 0.895 256 L HN 0.089 nan 8.230 nan 0.000 0.433 257 E N -0.742 119.453 120.200 -0.008 0.000 2.219 257 E HA -0.272 4.084 4.350 0.010 0.000 0.198 257 E C 2.059 178.655 176.600 -0.006 0.000 0.998 257 E CA 0.977 57.373 56.400 -0.005 0.000 0.818 257 E CB 0.006 29.704 29.700 -0.003 0.000 0.741 257 E HN 0.307 nan 8.360 nan 0.000 0.477 258 K N 0.818 121.213 120.400 -0.009 0.000 2.031 258 K HA -0.120 4.206 4.320 0.010 0.000 0.205 258 K C 1.871 178.466 176.600 -0.008 0.000 1.049 258 K CA 1.234 57.516 56.287 -0.009 0.000 0.939 258 K CB 0.042 32.535 32.500 -0.012 0.000 0.717 258 K HN 0.039 nan 8.250 nan 0.000 0.438 259 K N 0.618 121.013 120.400 -0.009 0.000 2.228 259 K HA -0.002 4.324 4.320 0.010 0.000 0.202 259 K C 2.167 178.764 176.600 -0.005 0.000 1.051 259 K CA 0.297 56.580 56.287 -0.007 0.000 0.960 259 K CB -0.036 32.460 32.500 -0.008 0.000 0.743 259 K HN 0.055 nan 8.250 nan 0.000 0.458 260 L N 1.307 122.527 121.223 -0.005 0.000 2.081 260 L HA -0.201 4.145 4.340 0.010 0.000 0.212 260 L C 2.060 178.928 176.870 -0.002 0.000 1.080 260 L CA 1.218 56.056 54.840 -0.003 0.000 0.754 260 L CB -0.212 41.846 42.059 -0.002 0.000 0.893 260 L HN 0.085 nan 8.230 nan 0.000 0.433 261 V N -4.529 115.383 119.914 -0.003 0.000 3.217 261 V HA -0.073 4.053 4.120 0.010 0.000 0.264 261 V C 1.725 177.818 176.094 -0.002 0.000 1.135 261 V CA 1.179 63.478 62.300 -0.002 0.000 1.142 261 V CB -0.360 31.461 31.823 -0.003 0.000 0.754 261 V HN 0.461 nan 8.190 nan 0.000 0.484 262 E N 0.492 120.691 120.200 -0.002 0.000 2.307 262 E HA 0.203 4.559 4.350 0.010 0.000 0.195 262 E C 0.149 176.748 176.600 -0.001 0.000 0.975 262 E CA 0.426 56.825 56.400 -0.002 0.000 0.878 262 E CB 1.089 30.788 29.700 -0.002 0.000 0.845 262 E HN 0.581 nan 8.360 nan 0.000 0.488 263 V N 3.124 123.038 119.914 -0.001 0.000 2.260 263 V HA 0.174 4.300 4.120 0.010 0.000 0.263 263 V C 0.020 176.115 176.094 0.000 0.000 1.036 263 V CA -0.451 61.849 62.300 0.000 0.000 0.874 263 V CB 0.367 32.190 31.823 0.001 0.000 1.116 263 V HN 0.073 nan 8.190 nan 0.000 0.454 264 I N 0.000 120.570 120.570 0.000 0.000 2.984 264 I HA 0.000 4.176 4.170 0.010 0.000 0.288 264 I CA 0.000 61.300 61.300 0.000 0.000 1.566 264 I CB 0.000 38.000 38.000 0.000 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494