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 2x64_1_D DATA FIRST_RESID 0 DATA SEQUENCE HMKLYIMPGA CSLADHILLR WSGSSFDLQF LDHQSMKAPE YLALNPSGAV DATA SEQUENCE PALQVGDWVL TQNAAILNYI TDIAPAERGL SGDGSLKARA EINRWIAFSN DATA SEQUENCE SDVHPMYWAL FGGTAYLQDP QMIARSQDNA RQKLRVLYQR ADAHLKHHNW DATA SEQUENCE LANGQRSGAD AYLYVTLRWA KKVGVDLSSL DALSAFFERM EADPGVQAAL DATA SEQUENCE QAEGLI 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.398 175.328 0.117 0.000 0.993 0 H CA 0.000 56.104 56.048 0.093 0.000 1.023 0 H CB 0.000 29.822 29.762 0.099 0.000 1.292 1 M N 1.568 121.251 119.600 0.138 0.000 2.300 1 M HA 0.488 5.011 4.480 0.073 0.000 0.348 1 M C -0.467 175.910 176.300 0.127 0.000 1.151 1 M CA -0.543 54.849 55.300 0.154 0.000 1.046 1 M CB 2.186 34.902 32.600 0.194 0.000 1.647 1 M HN 0.354 nan 8.290 nan 0.000 0.451 2 K N 3.044 123.498 120.400 0.090 0.000 2.413 2 K HA 0.537 4.901 4.320 0.073 0.000 0.257 2 K C -1.893 174.694 176.600 -0.021 0.000 0.946 2 K CA -0.656 55.629 56.287 -0.002 0.000 0.823 2 K CB 1.473 33.933 32.500 -0.067 0.000 1.109 2 K HN 0.566 nan 8.250 nan 0.000 0.427 3 L N 5.446 126.612 121.223 -0.095 0.000 2.272 3 L HA 0.413 4.796 4.340 0.073 0.000 0.289 3 L C -1.566 175.157 176.870 -0.244 0.000 1.032 3 L CA -0.274 54.502 54.840 -0.107 0.000 0.810 3 L CB 0.456 42.414 42.059 -0.168 0.000 1.205 3 L HN 0.559 nan 8.230 nan 0.000 0.422 4 Y N 6.356 126.585 120.300 -0.118 0.000 2.404 4 Y HA 0.465 5.059 4.550 0.072 0.000 0.344 4 Y C 0.452 176.221 175.900 -0.218 0.000 0.995 4 Y CA -0.208 57.796 58.100 -0.159 0.000 1.201 4 Y CB 0.434 38.850 38.460 -0.074 0.000 1.151 4 Y HN 0.545 nan 8.280 nan 0.000 0.517 5 I N 0.611 121.044 120.570 -0.228 0.000 2.957 5 I HA 0.738 4.952 4.170 0.073 0.000 0.310 5 I C -0.942 175.039 176.117 -0.226 0.000 1.063 5 I CA -1.438 59.712 61.300 -0.251 0.000 1.033 5 I CB 2.649 40.412 38.000 -0.395 0.000 1.230 5 I HN 0.519 nan 8.210 nan 0.000 0.447 6 M N 3.580 123.083 119.600 -0.162 0.000 2.259 6 M HA 0.574 5.098 4.480 0.073 0.000 0.304 6 M C -2.697 173.563 176.300 -0.066 0.000 1.019 6 M CA -1.798 53.426 55.300 -0.127 0.000 0.922 6 M CB 2.357 34.856 32.600 -0.168 0.000 1.600 6 M HN 0.320 nan 8.290 nan 0.000 0.433 7 P HA 0.133 nan 4.420 nan 0.000 0.260 7 P C 0.472 177.813 177.300 0.067 0.000 1.185 7 P CA 1.317 64.459 63.100 0.069 0.000 0.763 7 P CB 0.368 32.148 31.700 0.134 0.000 0.776 8 G N 2.181 111.035 108.800 0.090 0.000 2.184 8 G HA2 -0.213 3.790 3.960 0.073 0.000 0.264 8 G HA3 -0.213 3.790 3.960 0.073 0.000 0.264 8 G C 0.555 175.595 174.900 0.232 0.000 0.975 8 G CA 0.089 45.273 45.100 0.141 0.000 0.642 8 G HN 0.834 nan 8.290 nan 0.000 0.536 9 A N -0.448 122.451 122.820 0.130 0.000 2.267 9 A HA 0.549 4.913 4.320 0.073 0.000 0.271 9 A C 2.307 180.045 177.584 0.255 0.000 1.131 9 A CA 0.925 53.045 52.037 0.139 0.000 0.818 9 A CB -0.313 18.685 19.000 -0.003 0.000 1.118 9 A HN 1.752 nan 8.150 nan 0.000 0.501 10 C N -0.852 118.644 119.300 0.327 0.000 2.403 10 C HA -0.107 4.396 4.460 0.073 0.000 0.282 10 C C 2.603 177.560 174.990 -0.055 0.000 1.297 10 C CA 1.153 60.289 59.018 0.197 0.000 1.785 10 C CB -2.194 25.739 27.740 0.321 0.000 1.963 10 C HN 0.983 nan 8.230 nan 0.000 0.507 11 S N 1.538 117.227 115.700 -0.017 0.000 2.440 11 S HA -0.164 4.350 4.470 0.073 0.000 0.238 11 S C 1.595 176.151 174.600 -0.073 0.000 1.010 11 S CA 1.361 59.521 58.200 -0.068 0.000 0.972 11 S CB -0.795 62.367 63.200 -0.062 0.000 0.774 11 S HN 0.655 nan 8.310 nan 0.000 0.501 12 L N 1.925 123.125 121.223 -0.037 0.000 2.191 12 L HA 0.170 4.554 4.340 0.073 0.000 0.212 12 L C 2.521 179.332 176.870 -0.097 0.000 1.103 12 L CA 1.360 56.191 54.840 -0.015 0.000 0.769 12 L CB -1.193 40.868 42.059 0.003 0.000 0.908 12 L HN 0.334 nan 8.230 nan 0.000 0.438 13 A N -0.724 121.994 122.820 -0.170 0.000 1.902 13 A HA -0.199 4.165 4.320 0.073 0.000 0.217 13 A C 1.984 179.429 177.584 -0.232 0.000 1.181 13 A CA 1.852 53.755 52.037 -0.223 0.000 0.623 13 A CB -0.696 18.082 19.000 -0.370 0.000 0.818 13 A HN 0.583 nan 8.150 nan 0.000 0.443 14 D N -1.608 118.672 120.400 -0.201 0.000 2.149 14 D HA -0.143 4.540 4.640 0.073 0.000 0.201 14 D C 1.706 177.882 176.300 -0.208 0.000 0.972 14 D CA 1.446 55.338 54.000 -0.180 0.000 0.835 14 D CB -0.477 40.234 40.800 -0.148 0.000 0.966 14 D HN 0.796 nan 8.370 nan 0.000 0.476 15 H N 0.885 119.771 119.070 -0.307 0.000 2.293 15 H HA -0.076 4.524 4.556 0.073 0.000 0.300 15 H C 2.455 177.568 175.328 -0.359 0.000 1.082 15 H CA 0.833 56.680 56.048 -0.335 0.000 1.308 15 H CB 0.080 29.722 29.762 -0.199 0.000 1.375 15 H HN -0.006 nan 8.280 nan 0.000 0.495 16 I N 0.284 120.648 120.570 -0.344 0.000 2.163 16 I HA -0.293 3.921 4.170 0.073 0.000 0.243 16 I C 2.530 178.167 176.117 -0.799 0.000 1.085 16 I CA 0.898 61.815 61.300 -0.640 0.000 1.347 16 I CB -0.181 37.387 38.000 -0.720 0.000 1.044 16 I HN 0.290 nan 8.210 nan 0.000 0.408 17 L N 0.363 121.240 121.223 -0.577 0.000 2.083 17 L HA -0.178 4.206 4.340 0.073 0.000 0.209 17 L C 2.272 179.041 176.870 -0.168 0.000 1.083 17 L CA 1.722 56.366 54.840 -0.327 0.000 0.752 17 L CB -0.404 41.558 42.059 -0.162 0.000 0.899 17 L HN 0.146 nan 8.230 nan 0.000 0.433 18 L N -1.101 119.958 121.223 -0.274 0.000 2.131 18 L HA -0.201 4.182 4.340 0.073 0.000 0.210 18 L C 2.710 179.530 176.870 -0.083 0.000 1.092 18 L CA 1.137 55.782 54.840 -0.326 0.000 0.759 18 L CB -0.364 41.133 42.059 -0.937 0.000 0.903 18 L HN 0.237 nan 8.230 nan 0.000 0.435 19 R N -1.411 119.075 120.500 -0.023 0.000 2.073 19 R HA -0.154 4.229 4.340 0.073 0.000 0.229 19 R C 2.092 178.533 176.300 0.233 0.000 1.120 19 R CA 1.272 57.473 56.100 0.167 0.000 0.967 19 R CB -0.306 30.055 30.300 0.102 0.000 0.862 19 R HN 0.343 nan 8.270 nan 0.000 0.436 20 W N 1.027 122.312 121.300 -0.026 0.000 2.388 20 W HA -0.088 4.614 4.660 0.070 0.000 0.294 20 W C 2.550 179.046 176.519 -0.039 0.000 1.212 20 W CA 1.269 58.583 57.345 -0.051 0.000 1.271 20 W CB -1.049 28.356 29.460 -0.091 0.000 1.126 20 W HN 0.153 nan 8.180 nan 0.000 0.535 21 S N -0.647 115.171 115.700 0.196 0.000 2.453 21 S HA 0.134 4.647 4.470 0.073 0.000 0.231 21 S C 1.868 176.524 174.600 0.093 0.000 1.005 21 S CA 1.199 59.461 58.200 0.103 0.000 0.949 21 S CB -0.465 62.769 63.200 0.056 0.000 0.774 21 S HN 0.503 nan 8.310 nan 0.000 0.510 22 G N 0.471 109.348 108.800 0.129 0.000 2.162 22 G HA2 -0.259 3.744 3.960 0.073 0.000 0.260 22 G HA3 -0.259 3.744 3.960 0.073 0.000 0.260 22 G C 0.178 175.161 174.900 0.138 0.000 0.976 22 G CA 0.311 45.486 45.100 0.125 0.000 0.655 22 G HN 0.680 nan 8.290 nan 0.000 0.533 23 S N 0.261 116.060 115.700 0.164 0.000 2.572 23 S HA 0.509 5.023 4.470 0.073 0.000 0.279 23 S C 0.862 175.643 174.600 0.302 0.000 1.341 23 S CA 0.281 58.593 58.200 0.187 0.000 1.043 23 S CB 0.994 64.284 63.200 0.151 0.000 0.887 23 S HN 0.528 nan 8.310 nan 0.000 0.516 24 S N 2.864 118.691 115.700 0.211 0.000 2.513 24 S HA 0.630 5.144 4.470 0.073 0.000 0.276 24 S C -0.405 174.343 174.600 0.247 0.000 1.254 24 S CA -0.521 57.767 58.200 0.146 0.000 1.053 24 S CB -0.257 62.986 63.200 0.070 0.000 0.958 24 S HN 0.559 nan 8.310 nan 0.000 0.491 25 F N -0.382 119.577 119.950 0.014 0.000 2.693 25 F HA 0.648 5.220 4.527 0.074 0.000 0.309 25 F C -1.412 174.368 175.800 -0.033 0.000 1.129 25 F CA -1.176 56.820 58.000 -0.006 0.000 0.948 25 F CB 1.111 40.103 39.000 -0.013 0.000 1.315 25 F HN 0.238 nan 8.300 nan 0.000 0.447 26 D N 2.225 122.648 120.400 0.038 0.000 2.252 26 D HA 0.573 5.256 4.640 0.073 0.000 0.245 26 D C -0.870 175.417 176.300 -0.023 0.000 1.009 26 D CA -0.229 53.730 54.000 -0.067 0.000 0.870 26 D CB 2.833 43.598 40.800 -0.057 0.000 1.251 26 D HN 0.544 nan 8.370 nan 0.000 0.460 27 L N 1.332 122.500 121.223 -0.092 0.000 2.309 27 L HA 0.345 4.728 4.340 0.073 0.000 0.282 27 L C -0.136 176.604 176.870 -0.216 0.000 1.036 27 L CA -0.653 54.061 54.840 -0.210 0.000 0.806 27 L CB 1.450 43.341 42.059 -0.279 0.000 1.220 27 L HN 0.151 nan 8.230 nan 0.000 0.429 28 Q N 2.695 122.256 119.800 -0.398 0.000 2.339 28 Q HA 0.427 4.811 4.340 0.073 0.000 0.268 28 Q C -1.469 174.367 176.000 -0.273 0.000 1.027 28 Q CA -0.294 55.308 55.803 -0.335 0.000 0.759 28 Q CB 0.923 29.220 28.738 -0.735 0.000 1.244 28 Q HN 0.299 nan 8.270 nan 0.000 0.464 29 F N 4.011 123.865 119.950 -0.159 0.000 2.427 29 F HA 0.411 4.982 4.527 0.073 0.000 0.352 29 F C -0.036 175.695 175.800 -0.116 0.000 1.100 29 F CA -0.111 57.818 58.000 -0.119 0.000 1.191 29 F CB 0.492 39.441 39.000 -0.085 0.000 1.128 29 F HN 0.403 nan 8.300 nan 0.000 0.533 30 L N 2.711 123.927 121.223 -0.012 0.000 2.309 30 L HA 0.578 4.961 4.340 0.073 0.000 0.261 30 L C -0.590 176.226 176.870 -0.090 0.000 1.021 30 L CA -1.086 53.702 54.840 -0.087 0.000 0.823 30 L CB 1.959 43.871 42.059 -0.245 0.000 1.366 30 L HN 0.433 nan 8.230 nan 0.000 0.423 31 D N -1.628 118.713 120.400 -0.097 0.000 2.467 31 D HA 0.253 4.936 4.640 0.073 0.000 0.245 31 D C 0.516 176.740 176.300 -0.127 0.000 1.038 31 D CA -0.557 53.376 54.000 -0.112 0.000 1.038 31 D CB 1.305 42.089 40.800 -0.027 0.000 1.278 31 D HN 0.493 nan 8.370 nan 0.000 0.564 32 H N 0.222 119.287 119.070 -0.010 0.000 2.521 32 H HA -0.067 4.532 4.556 0.072 0.000 0.286 32 H C 1.768 177.096 175.328 -0.001 0.000 1.034 32 H CA 1.503 57.546 56.048 -0.009 0.000 1.278 32 H CB 0.276 30.035 29.762 -0.004 0.000 1.386 32 H HN 0.532 nan 8.280 nan 0.000 0.567 33 Q N 0.483 120.343 119.800 0.100 0.000 2.107 33 Q HA 0.031 4.414 4.340 0.073 0.000 0.195 33 Q C 2.507 178.534 176.000 0.045 0.000 0.964 33 Q CA 1.058 56.900 55.803 0.065 0.000 0.833 33 Q CB -0.550 28.219 28.738 0.051 0.000 0.910 33 Q HN 0.436 nan 8.270 nan 0.000 0.465 34 S N 0.454 116.167 115.700 0.021 0.000 2.419 34 S HA -0.094 4.420 4.470 0.073 0.000 0.233 34 S C 2.066 176.674 174.600 0.014 0.000 1.016 34 S CA 1.461 59.669 58.200 0.013 0.000 0.974 34 S CB -0.258 62.936 63.200 -0.011 0.000 0.786 34 S HN 0.578 nan 8.310 nan 0.000 0.492 35 M N 1.356 120.952 119.600 -0.007 0.000 2.254 35 M HA -0.065 4.458 4.480 0.073 0.000 0.265 35 M C 1.505 177.924 176.300 0.198 0.000 1.066 35 M CA 1.012 56.341 55.300 0.049 0.000 1.123 35 M CB 0.022 32.627 32.600 0.008 0.000 1.388 35 M HN 0.061 nan 8.290 nan 0.000 0.425 36 K N -0.105 120.362 120.400 0.112 0.000 2.404 36 K HA 0.401 4.764 4.320 0.073 0.000 0.194 36 K C 0.452 177.093 176.600 0.070 0.000 1.023 36 K CA 0.409 56.747 56.287 0.084 0.000 1.094 36 K CB -0.689 31.845 32.500 0.057 0.000 0.841 36 K HN 0.501 nan 8.250 nan 0.000 0.523 37 A N 2.110 124.981 122.820 0.085 0.000 2.407 37 A HA 0.409 4.773 4.320 0.073 0.000 0.248 37 A C -1.510 176.112 177.584 0.064 0.000 1.082 37 A CA -1.245 50.833 52.037 0.068 0.000 0.785 37 A CB 0.197 19.240 19.000 0.071 0.000 1.020 37 A HN 0.081 nan 8.150 nan 0.000 0.489 38 P HA -0.016 nan 4.420 nan 0.000 0.220 38 P C 1.599 178.908 177.300 0.015 0.000 1.148 38 P CA 1.851 64.961 63.100 0.016 0.000 0.803 38 P CB 0.129 31.835 31.700 0.009 0.000 0.782 39 E N -0.609 119.617 120.200 0.044 0.000 2.051 39 E HA -0.255 4.138 4.350 0.073 0.000 0.192 39 E C 1.938 178.574 176.600 0.059 0.000 0.991 39 E CA 1.427 57.859 56.400 0.053 0.000 0.799 39 E CB -1.898 27.848 29.700 0.078 0.000 0.748 39 E HN 0.361 nan 8.360 nan 0.000 0.449 40 Y N 0.303 120.579 120.300 -0.041 0.000 2.337 40 Y HA 0.181 4.774 4.550 0.072 0.000 0.293 40 Y C 2.150 177.980 175.900 -0.117 0.000 1.123 40 Y CA 0.979 59.019 58.100 -0.100 0.000 1.201 40 Y CB -0.008 38.408 38.460 -0.072 0.000 1.011 40 Y HN 0.149 nan 8.280 nan 0.000 0.545 41 L N -0.351 120.792 121.223 -0.134 0.000 2.275 41 L HA -0.165 4.218 4.340 0.073 0.000 0.215 41 L C 2.545 179.291 176.870 -0.206 0.000 1.119 41 L CA 0.936 55.663 54.840 -0.189 0.000 0.790 41 L CB -0.652 41.364 42.059 -0.071 0.000 0.919 41 L HN 0.339 nan 8.230 nan 0.000 0.443 42 A N -0.105 122.613 122.820 -0.169 0.000 1.968 42 A HA -0.053 4.311 4.320 0.073 0.000 0.217 42 A C 2.160 179.624 177.584 -0.200 0.000 1.169 42 A CA 0.978 52.931 52.037 -0.140 0.000 0.638 42 A CB -0.243 18.708 19.000 -0.082 0.000 0.812 42 A HN 0.357 nan 8.150 nan 0.000 0.446 43 L N -1.171 119.862 121.223 -0.317 0.000 2.084 43 L HA 0.078 4.461 4.340 0.073 0.000 0.202 43 L C 0.750 177.331 176.870 -0.483 0.000 1.074 43 L CA 0.726 55.328 54.840 -0.397 0.000 0.757 43 L CB -0.196 41.556 42.059 -0.511 0.000 0.918 43 L HN 0.351 nan 8.230 nan 0.000 0.444 44 N N -0.439 117.840 118.700 -0.703 0.000 2.573 44 N HA 0.215 4.998 4.740 0.073 0.000 0.262 44 N C -2.218 173.042 175.510 -0.415 0.000 1.029 44 N CA -2.072 50.633 53.050 -0.574 0.000 0.882 44 N CB 1.611 39.687 38.487 -0.686 0.000 1.204 44 N HN -0.228 nan 8.380 nan 0.000 0.519 45 P HA -0.001 nan 4.420 nan 0.000 0.222 45 P C 0.714 177.941 177.300 -0.121 0.000 1.147 45 P CA 0.830 63.832 63.100 -0.162 0.000 0.790 45 P CB 0.386 32.015 31.700 -0.119 0.000 0.780 46 S N -0.903 114.725 115.700 -0.120 0.000 2.474 46 S HA 0.102 4.616 4.470 0.073 0.000 0.235 46 S C 1.578 176.156 174.600 -0.037 0.000 0.997 46 S CA 0.937 59.094 58.200 -0.072 0.000 0.949 46 S CB -1.287 61.877 63.200 -0.061 0.000 0.766 46 S HN 0.365 nan 8.310 nan 0.000 0.517 47 G N 1.406 110.184 108.800 -0.036 0.000 2.323 47 G HA2 -0.044 3.960 3.960 0.073 0.000 0.292 47 G HA3 -0.044 3.960 3.960 0.073 0.000 0.292 47 G C -0.095 174.902 174.900 0.161 0.000 1.040 47 G CA 0.248 45.399 45.100 0.085 0.000 0.942 47 G HN 0.916 nan 8.290 nan 0.000 0.506 48 A N -1.414 121.519 122.820 0.189 0.000 2.539 48 A HA 0.987 5.351 4.320 0.073 0.000 0.296 48 A C 0.103 177.804 177.584 0.195 0.000 1.073 48 A CA -0.069 52.059 52.037 0.150 0.000 0.700 48 A CB 1.927 20.973 19.000 0.075 0.000 1.296 48 A HN 1.870 nan 8.150 nan 0.000 0.405 49 V N -0.604 119.374 119.914 0.108 0.000 2.716 49 V HA 0.840 5.003 4.120 0.073 0.000 0.304 49 V C -2.436 173.703 176.094 0.075 0.000 1.053 49 V CA -1.879 60.468 62.300 0.079 0.000 0.984 49 V CB 1.013 32.827 31.823 -0.015 0.000 1.021 49 V HN 0.798 nan 8.190 nan 0.000 0.467 50 P HA 0.661 nan 4.420 nan 0.000 0.278 50 P C -0.873 176.461 177.300 0.056 0.000 1.266 50 P CA -0.448 62.674 63.100 0.036 0.000 0.807 50 P CB 1.654 33.344 31.700 -0.017 0.000 1.094 51 A N 1.146 124.020 122.820 0.089 0.000 2.427 51 A HA 0.587 4.951 4.320 0.073 0.000 0.298 51 A C -1.663 175.977 177.584 0.094 0.000 1.036 51 A CA -0.585 51.472 52.037 0.035 0.000 0.701 51 A CB 1.054 20.062 19.000 0.014 0.000 1.250 51 A HN 0.493 nan 8.150 nan 0.000 0.412 52 L N 1.560 122.749 121.223 -0.056 0.000 2.319 52 L HA 0.546 4.930 4.340 0.073 0.000 0.281 52 L C -0.141 176.662 176.870 -0.112 0.000 1.005 52 L CA 0.012 54.827 54.840 -0.042 0.000 0.828 52 L CB 1.623 43.625 42.059 -0.095 0.000 1.227 52 L HN 0.788 nan 8.230 nan 0.000 0.415 53 Q N 3.779 123.617 119.800 0.063 0.000 2.303 53 Q HA 0.559 4.943 4.340 0.073 0.000 0.257 53 Q C -1.523 174.530 176.000 0.089 0.000 0.941 53 Q CA -0.595 55.242 55.803 0.056 0.000 0.931 53 Q CB 1.400 30.267 28.738 0.216 0.000 1.215 53 Q HN 0.606 nan 8.270 nan 0.000 0.437 54 V N 4.943 124.928 119.914 0.118 0.000 2.289 54 V HA 0.498 4.662 4.120 0.073 0.000 0.272 54 V C 0.803 177.036 176.094 0.232 0.000 1.026 54 V CA 0.226 62.662 62.300 0.226 0.000 0.807 54 V CB 0.073 32.113 31.823 0.362 0.000 1.044 54 V HN 1.117 nan 8.190 nan 0.000 0.443 55 G N 4.468 113.367 108.800 0.165 0.000 2.557 55 G HA2 -0.280 3.723 3.960 0.073 0.000 0.292 55 G HA3 -0.280 3.723 3.960 0.073 0.000 0.292 55 G C 0.488 175.466 174.900 0.130 0.000 1.162 55 G CA 0.656 45.837 45.100 0.135 0.000 0.964 55 G HN 0.524 nan 8.290 nan 0.000 0.541 56 D N -0.249 120.233 120.400 0.136 0.000 2.346 56 D HA 0.113 4.796 4.640 0.073 0.000 0.206 56 D C 0.731 177.125 176.300 0.156 0.000 1.001 56 D CA 0.220 54.290 54.000 0.117 0.000 0.871 56 D CB 0.114 40.969 40.800 0.092 0.000 0.943 56 D HN 0.315 nan 8.370 nan 0.000 0.518 57 W N 2.202 123.491 121.300 -0.018 0.000 2.304 57 W HA 0.279 4.982 4.660 0.072 0.000 0.313 57 W C -0.649 175.836 176.519 -0.056 0.000 1.323 57 W CA -0.406 56.911 57.345 -0.046 0.000 1.223 57 W CB 0.579 30.002 29.460 -0.061 0.000 1.237 57 W HN -0.415 nan 8.180 nan 0.000 0.535 58 V N 9.055 128.684 119.914 -0.476 0.000 2.357 58 V HA 0.264 4.428 4.120 0.073 0.000 0.284 58 V C -0.425 175.123 176.094 -0.910 0.000 1.018 58 V CA -1.072 60.887 62.300 -0.569 0.000 0.841 58 V CB 0.807 32.419 31.823 -0.352 0.000 0.991 58 V HN 0.410 nan 8.190 nan 0.000 0.437 59 L N 5.159 125.766 121.223 -1.028 0.000 2.307 59 L HA 0.635 5.018 4.340 0.073 0.000 0.282 59 L C 1.108 177.721 176.870 -0.428 0.000 1.051 59 L CA 0.863 55.175 54.840 -0.880 0.000 0.804 59 L CB 1.955 43.373 42.059 -1.068 0.000 1.197 59 L HN 0.822 nan 8.230 nan 0.000 0.431 60 T N -0.560 113.831 114.554 -0.271 0.000 2.964 60 T HA 0.239 4.632 4.350 0.073 0.000 0.250 60 T C 0.531 175.190 174.700 -0.068 0.000 0.982 60 T CA -0.225 61.783 62.100 -0.153 0.000 0.959 60 T CB 0.067 68.848 68.868 -0.145 0.000 1.141 60 T HN 0.496 nan 8.240 nan 0.000 0.494 61 Q N 1.855 121.629 119.800 -0.044 0.000 2.267 61 Q HA 0.377 4.761 4.340 0.073 0.000 0.255 61 Q C 0.440 176.463 176.000 0.039 0.000 0.923 61 Q CA -0.134 55.680 55.803 0.018 0.000 0.925 61 Q CB 1.610 30.372 28.738 0.041 0.000 1.195 61 Q HN 0.363 nan 8.270 nan 0.000 0.417 62 N N 2.009 120.751 118.700 0.069 0.000 2.037 62 N HA -0.286 4.497 4.740 0.073 0.000 0.196 62 N C 1.582 177.147 175.510 0.092 0.000 1.034 62 N CA 2.208 55.285 53.050 0.045 0.000 0.861 62 N CB 0.076 38.588 38.487 0.042 0.000 1.039 62 N HN 0.721 nan 8.380 nan 0.000 0.427 63 A N 0.177 123.104 122.820 0.179 0.000 1.908 63 A HA -0.087 4.277 4.320 0.073 0.000 0.218 63 A C 2.260 179.926 177.584 0.138 0.000 1.181 63 A CA 1.973 54.122 52.037 0.187 0.000 0.627 63 A CB -1.089 18.018 19.000 0.179 0.000 0.818 63 A HN 0.472 nan 8.150 nan 0.000 0.445 64 A N -0.201 122.685 122.820 0.109 0.000 1.898 64 A HA -0.006 4.358 4.320 0.073 0.000 0.216 64 A C 2.113 179.775 177.584 0.130 0.000 1.181 64 A CA 1.401 53.505 52.037 0.112 0.000 0.620 64 A CB -0.566 18.479 19.000 0.075 0.000 0.819 64 A HN 0.489 nan 8.150 nan 0.000 0.442 65 I N -0.258 120.357 120.570 0.077 0.000 2.179 65 I HA -0.261 3.952 4.170 0.073 0.000 0.242 65 I C 2.380 178.568 176.117 0.118 0.000 1.088 65 I CA 1.136 62.483 61.300 0.078 0.000 1.357 65 I CB -0.399 37.597 38.000 -0.007 0.000 1.051 65 I HN 0.267 nan 8.210 nan 0.000 0.409 66 L N 0.416 121.687 121.223 0.081 0.000 2.042 66 L HA -0.236 4.147 4.340 0.073 0.000 0.210 66 L C 2.361 179.296 176.870 0.109 0.000 1.076 66 L CA 1.333 56.220 54.840 0.078 0.000 0.749 66 L CB -0.723 41.393 42.059 0.094 0.000 0.893 66 L HN 0.355 nan 8.230 nan 0.000 0.432 67 N N -0.886 117.897 118.700 0.139 0.000 2.188 67 N HA -0.216 4.568 4.740 0.073 0.000 0.184 67 N C 1.823 177.422 175.510 0.148 0.000 1.018 67 N CA 1.179 54.311 53.050 0.136 0.000 0.858 67 N CB -0.139 38.432 38.487 0.140 0.000 0.989 67 N HN 0.312 nan 8.380 nan 0.000 0.426 68 Y N 1.976 122.328 120.300 0.086 0.000 2.163 68 Y HA -0.063 4.531 4.550 0.072 0.000 0.288 68 Y C 2.237 178.185 175.900 0.079 0.000 1.136 68 Y CA 1.274 59.438 58.100 0.107 0.000 1.147 68 Y CB -0.426 38.126 38.460 0.153 0.000 0.987 68 Y HN -0.062 nan 8.280 nan 0.000 0.509 69 I N -0.599 119.995 120.570 0.039 0.000 2.163 69 I HA -0.373 3.841 4.170 0.073 0.000 0.243 69 I C 2.225 178.302 176.117 -0.067 0.000 1.085 69 I CA 1.910 63.185 61.300 -0.043 0.000 1.347 69 I CB -0.846 37.154 38.000 -0.000 0.000 1.044 69 I HN 0.209 nan 8.210 nan 0.000 0.408 70 T N 0.097 114.644 114.554 -0.012 0.000 2.684 70 T HA -0.203 4.191 4.350 0.073 0.000 0.267 70 T C 1.542 176.219 174.700 -0.039 0.000 1.036 70 T CA 1.757 63.857 62.100 0.000 0.000 1.148 70 T CB -0.373 68.519 68.868 0.040 0.000 0.863 70 T HN 0.311 nan 8.240 nan 0.000 0.436 71 D N 1.186 121.545 120.400 -0.069 0.000 2.144 71 D HA -0.060 4.624 4.640 0.073 0.000 0.199 71 D C 2.060 178.275 176.300 -0.142 0.000 0.984 71 D CA 0.843 54.789 54.000 -0.090 0.000 0.834 71 D CB -0.339 40.415 40.800 -0.077 0.000 0.955 71 D HN 0.617 nan 8.370 nan 0.000 0.465 72 I N -2.000 118.427 120.570 -0.238 0.000 3.030 72 I HA 0.222 4.435 4.170 0.073 0.000 0.270 72 I C 0.978 177.036 176.117 -0.098 0.000 1.211 72 I CA -0.161 61.015 61.300 -0.207 0.000 1.479 72 I CB -0.118 37.683 38.000 -0.332 0.000 1.105 72 I HN -0.231 nan 8.210 nan 0.000 0.447 73 A N 2.742 125.519 122.820 -0.072 0.000 2.511 73 A HA 0.416 4.779 4.320 0.073 0.000 0.242 73 A C -2.172 175.399 177.584 -0.021 0.000 1.069 73 A CA -0.908 51.113 52.037 -0.027 0.000 0.763 73 A CB -0.860 18.135 19.000 -0.009 0.000 1.001 73 A HN 0.204 nan 8.150 nan 0.000 0.498 74 P HA 0.223 nan 4.420 nan 0.000 0.268 74 P C 0.919 178.211 177.300 -0.013 0.000 1.205 74 P CA 0.505 63.599 63.100 -0.009 0.000 0.771 74 P CB 0.824 32.523 31.700 -0.002 0.000 0.858 75 A N 3.986 126.798 122.820 -0.014 0.000 1.958 75 A HA -0.262 4.102 4.320 0.073 0.000 0.221 75 A C 1.833 179.404 177.584 -0.022 0.000 1.178 75 A CA 1.896 53.923 52.037 -0.016 0.000 0.642 75 A CB -1.030 17.963 19.000 -0.012 0.000 0.816 75 A HN 0.722 nan 8.150 nan 0.000 0.453 76 E N -0.546 119.642 120.200 -0.020 0.000 2.333 76 E HA -0.215 4.179 4.350 0.073 0.000 0.198 76 E C 1.486 178.064 176.600 -0.037 0.000 1.007 76 E CA 0.793 57.178 56.400 -0.025 0.000 0.845 76 E CB -0.380 29.310 29.700 -0.017 0.000 0.766 76 E HN 0.496 nan 8.360 nan 0.000 0.507 77 R N 0.514 120.993 120.500 -0.035 0.000 2.235 77 R HA 0.000 4.384 4.340 0.073 0.000 0.213 77 R C 1.399 177.647 176.300 -0.087 0.000 1.059 77 R CA 0.845 56.916 56.100 -0.049 0.000 0.997 77 R CB -0.742 29.548 30.300 -0.018 0.000 0.884 77 R HN 0.440 nan 8.270 nan 0.000 0.462 78 G N 1.593 110.349 108.800 -0.074 0.000 2.305 78 G HA2 -0.249 3.755 3.960 0.073 0.000 0.287 78 G HA3 -0.249 3.755 3.960 0.073 0.000 0.287 78 G C 0.536 175.368 174.900 -0.112 0.000 1.036 78 G CA 0.343 45.389 45.100 -0.091 0.000 0.887 78 G HN 0.351 nan 8.290 nan 0.000 0.505 79 L N -0.506 120.676 121.223 -0.068 0.000 2.592 79 L HA 0.190 4.573 4.340 0.073 0.000 0.227 79 L C 1.835 178.701 176.870 -0.007 0.000 1.127 79 L CA 0.869 55.686 54.840 -0.039 0.000 0.884 79 L CB 0.381 42.451 42.059 0.018 0.000 1.065 79 L HN 0.264 nan 8.230 nan 0.000 0.457 80 S N -0.530 115.164 115.700 -0.011 0.000 2.593 80 S HA 0.395 4.909 4.470 0.073 0.000 0.236 80 S C 1.126 175.730 174.600 0.008 0.000 0.991 80 S CA 0.272 58.478 58.200 0.009 0.000 0.963 80 S CB 0.806 64.011 63.200 0.008 0.000 0.865 80 S HN 0.584 nan 8.310 nan 0.000 0.488 81 G N 3.504 112.299 108.800 -0.009 0.000 2.583 81 G HA2 -0.406 3.597 3.960 0.073 0.000 0.292 81 G HA3 -0.406 3.597 3.960 0.073 0.000 0.292 81 G C 0.333 175.233 174.900 0.000 0.000 1.203 81 G CA 0.644 45.742 45.100 -0.003 0.000 0.987 81 G HN 0.591 nan 8.290 nan 0.000 0.554 82 D N 0.752 121.160 120.400 0.014 0.000 2.363 82 D HA 0.373 5.057 4.640 0.073 0.000 0.220 82 D C 1.937 178.244 176.300 0.012 0.000 0.994 82 D CA 1.467 55.475 54.000 0.013 0.000 0.890 82 D CB -0.368 40.444 40.800 0.020 0.000 0.906 82 D HN 2.159 nan 8.370 nan 0.000 0.530 83 G N 0.007 108.816 108.800 0.014 0.000 2.179 83 G HA2 -0.322 3.682 3.960 0.073 0.000 0.260 83 G HA3 -0.322 3.682 3.960 0.073 0.000 0.260 83 G C 0.541 175.452 174.900 0.019 0.000 0.977 83 G CA 0.554 45.663 45.100 0.014 0.000 0.641 83 G HN 0.842 nan 8.290 nan 0.000 0.533 84 S N -0.678 115.035 115.700 0.022 0.000 2.617 84 S HA 0.610 5.123 4.470 0.073 0.000 0.259 84 S C 1.536 176.152 174.600 0.028 0.000 1.301 84 S CA 0.087 58.300 58.200 0.023 0.000 0.984 84 S CB 1.134 64.349 63.200 0.024 0.000 0.954 84 S HN 0.384 nan 8.310 nan 0.000 0.572 85 L N 1.074 122.312 121.223 0.026 0.000 2.093 85 L HA 0.050 4.433 4.340 0.073 0.000 0.208 85 L C 2.713 179.602 176.870 0.031 0.000 1.085 85 L CA 1.790 56.646 54.840 0.027 0.000 0.755 85 L CB -0.767 41.305 42.059 0.023 0.000 0.904 85 L HN 0.879 nan 8.230 nan 0.000 0.435 86 K N -0.410 120.010 120.400 0.032 0.000 2.057 86 K HA -0.178 4.185 4.320 0.073 0.000 0.207 86 K C 2.065 178.694 176.600 0.049 0.000 1.049 86 K CA 1.314 57.623 56.287 0.037 0.000 0.931 86 K CB -0.086 32.437 32.500 0.037 0.000 0.714 86 K HN 0.287 nan 8.250 nan 0.000 0.440 87 A N 1.626 124.475 122.820 0.049 0.000 1.902 87 A HA -0.129 4.235 4.320 0.073 0.000 0.217 87 A C 2.052 179.675 177.584 0.065 0.000 1.181 87 A CA 1.130 53.201 52.037 0.058 0.000 0.623 87 A CB -0.366 18.661 19.000 0.045 0.000 0.818 87 A HN 0.221 nan 8.150 nan 0.000 0.443 88 R N -0.301 120.232 120.500 0.055 0.000 2.115 88 R HA 0.040 4.424 4.340 0.073 0.000 0.226 88 R C 2.303 178.642 176.300 0.065 0.000 1.100 88 R CA 1.300 57.436 56.100 0.060 0.000 0.980 88 R CB -1.254 29.076 30.300 0.050 0.000 0.875 88 R HN 0.528 nan 8.270 nan 0.000 0.445 89 A N 1.303 124.155 122.820 0.053 0.000 1.929 89 A HA -0.100 4.263 4.320 0.073 0.000 0.216 89 A C 1.939 179.551 177.584 0.047 0.000 1.176 89 A CA 1.008 53.069 52.037 0.040 0.000 0.628 89 A CB -0.117 18.899 19.000 0.026 0.000 0.816 89 A HN 0.114 nan 8.150 nan 0.000 0.444 90 E N 0.084 120.333 120.200 0.081 0.000 2.072 90 E HA -0.118 4.275 4.350 0.073 0.000 0.191 90 E C 1.955 178.689 176.600 0.222 0.000 0.985 90 E CA 0.983 57.467 56.400 0.140 0.000 0.801 90 E CB -0.367 29.428 29.700 0.159 0.000 0.750 90 E HN 0.730 nan 8.360 nan 0.000 0.452 91 I N 1.688 122.365 120.570 0.178 0.000 2.179 91 I HA -0.273 3.940 4.170 0.073 0.000 0.242 91 I C 2.014 178.246 176.117 0.191 0.000 1.088 91 I CA 0.884 62.304 61.300 0.200 0.000 1.357 91 I CB -0.318 37.770 38.000 0.146 0.000 1.051 91 I HN 0.014 nan 8.210 nan 0.000 0.409 92 N N 1.120 119.895 118.700 0.124 0.000 2.104 92 N HA -0.207 4.576 4.740 0.073 0.000 0.190 92 N C 1.872 177.412 175.510 0.049 0.000 1.024 92 N CA 1.414 54.520 53.050 0.093 0.000 0.853 92 N CB -0.475 38.051 38.487 0.064 0.000 1.008 92 N HN 0.460 nan 8.380 nan 0.000 0.424 93 R N -0.440 120.044 120.500 -0.027 0.000 2.096 93 R HA -0.101 4.282 4.340 0.073 0.000 0.235 93 R C 1.714 177.848 176.300 -0.277 0.000 1.127 93 R CA 1.322 57.301 56.100 -0.202 0.000 0.968 93 R CB -0.843 29.255 30.300 -0.337 0.000 0.861 93 R HN 0.255 nan 8.270 nan 0.000 0.440 94 W N 1.037 122.347 121.300 0.017 0.000 2.476 94 W HA 0.213 4.896 4.660 0.038 0.000 0.281 94 W C 2.115 178.714 176.519 0.133 0.000 1.230 94 W CA 0.050 57.420 57.345 0.042 0.000 1.287 94 W CB 0.022 29.473 29.460 -0.015 0.000 1.108 94 W HN -0.041 nan 8.180 nan 0.000 0.567 95 I N 0.173 120.920 120.570 0.295 0.000 2.202 95 I HA -0.287 3.927 4.170 0.073 0.000 0.242 95 I C 2.577 178.764 176.117 0.116 0.000 1.091 95 I CA 1.429 62.884 61.300 0.258 0.000 1.368 95 I CB -0.857 37.305 38.000 0.270 0.000 1.058 95 I HN -0.053 nan 8.210 nan 0.000 0.410 96 A N 0.557 123.425 122.820 0.080 0.000 1.972 96 A HA -0.252 4.112 4.320 0.073 0.000 0.219 96 A C 2.209 179.775 177.584 -0.029 0.000 1.169 96 A CA 1.284 53.329 52.037 0.013 0.000 0.635 96 A CB -0.916 18.081 19.000 -0.006 0.000 0.810 96 A HN 0.474 nan 8.150 nan 0.000 0.446 97 F N 1.159 121.018 119.950 -0.152 0.000 2.095 97 F HA -0.165 4.417 4.527 0.091 0.000 0.298 97 F C 2.493 178.208 175.800 -0.142 0.000 1.104 97 F CA 2.083 59.985 58.000 -0.163 0.000 1.232 97 F CB -0.418 38.480 39.000 -0.170 0.000 0.987 97 F HN 0.183 nan 8.300 nan 0.000 0.475 98 S N -0.010 115.548 115.700 -0.236 0.000 2.387 98 S HA -0.147 4.367 4.470 0.073 0.000 0.226 98 S C 1.734 175.961 174.600 -0.622 0.000 1.026 98 S CA 1.129 59.018 58.200 -0.518 0.000 0.972 98 S CB -0.509 62.334 63.200 -0.594 0.000 0.814 98 S HN 0.478 nan 8.310 nan 0.000 0.477 99 N N 1.562 119.916 118.700 -0.577 0.000 2.106 99 N HA -0.083 4.700 4.740 0.073 0.000 0.188 99 N C 1.697 177.154 175.510 -0.089 0.000 1.029 99 N CA 1.951 54.877 53.050 -0.207 0.000 0.848 99 N CB -0.117 38.400 38.487 0.050 0.000 1.007 99 N HN 0.420 nan 8.380 nan 0.000 0.423 100 S N -2.411 113.206 115.700 -0.138 0.000 2.512 100 S HA 0.231 4.745 4.470 0.073 0.000 0.216 100 S C 0.720 175.192 174.600 -0.213 0.000 1.006 100 S CA -0.203 57.912 58.200 -0.141 0.000 0.915 100 S CB 0.447 63.597 63.200 -0.084 0.000 0.824 100 S HN 0.132 nan 8.310 nan 0.000 0.497 101 D N 1.444 121.671 120.400 -0.289 0.000 2.725 101 D HA 0.224 4.907 4.640 0.073 0.000 0.269 101 D C 2.044 178.102 176.300 -0.403 0.000 1.018 101 D CA 0.617 54.407 54.000 -0.349 0.000 0.956 101 D CB -0.180 40.383 40.800 -0.394 0.000 1.141 101 D HN 0.239 nan 8.370 nan 0.000 0.478 102 V N 1.111 120.730 119.914 -0.492 0.000 2.239 102 V HA -0.189 3.975 4.120 0.073 0.000 0.242 102 V C 2.404 178.525 176.094 0.044 0.000 1.038 102 V CA 1.682 63.776 62.300 -0.343 0.000 1.002 102 V CB -0.759 30.804 31.823 -0.433 0.000 0.641 102 V HN 0.290 nan 8.190 nan 0.000 0.449 103 H N 1.126 120.207 119.070 0.018 0.000 2.289 103 H HA -0.174 4.425 4.556 0.072 0.000 0.294 103 H C -0.335 174.964 175.328 -0.049 0.000 1.095 103 H CA 2.285 58.484 56.048 0.251 0.000 1.256 103 H CB -0.725 29.198 29.762 0.269 0.000 1.359 103 H HN 0.368 nan 8.280 nan 0.000 0.487 104 P HA -0.116 nan 4.420 nan 0.000 0.223 104 P C 1.254 178.003 177.300 -0.918 0.000 1.151 104 P CA 0.919 63.191 63.100 -1.379 0.000 0.787 104 P CB -0.043 30.811 31.700 -1.411 0.000 0.788 105 M N -2.100 117.258 119.600 -0.402 0.000 2.549 105 M HA -0.049 4.475 4.480 0.073 0.000 0.260 105 M C 1.028 177.224 176.300 -0.173 0.000 1.076 105 M CA 1.354 56.488 55.300 -0.277 0.000 1.090 105 M CB -1.095 31.323 32.600 -0.304 0.000 1.418 105 M HN -0.102 nan 8.290 nan 0.000 0.486 106 Y N -2.297 118.034 120.300 0.051 0.000 2.544 106 Y HA -0.127 4.466 4.550 0.071 0.000 0.286 106 Y C 1.414 177.566 175.900 0.420 0.000 1.141 106 Y CA 0.479 58.752 58.100 0.289 0.000 1.299 106 Y CB -0.329 38.405 38.460 0.456 0.000 1.030 106 Y HN 0.246 nan 8.280 nan 0.000 0.543 107 W N 0.035 121.517 121.300 0.303 0.000 2.302 107 W HA -0.277 4.429 4.660 0.077 0.000 0.320 107 W C 2.559 179.178 176.519 0.168 0.000 1.241 107 W CA 1.507 58.982 57.345 0.217 0.000 1.264 107 W CB -1.469 28.074 29.460 0.138 0.000 1.154 107 W HN 0.050 nan 8.180 nan 0.000 0.483 108 A N -0.377 122.638 122.820 0.325 0.000 2.015 108 A HA -0.095 4.268 4.320 0.073 0.000 0.219 108 A C 2.101 179.736 177.584 0.085 0.000 1.163 108 A CA 1.334 53.469 52.037 0.163 0.000 0.646 108 A CB -0.927 18.130 19.000 0.095 0.000 0.806 108 A HN 0.277 nan 8.150 nan 0.000 0.448 109 L N -2.309 118.963 121.223 0.081 0.000 2.478 109 L HA 0.072 4.455 4.340 0.073 0.000 0.223 109 L C 0.459 177.120 176.870 -0.348 0.000 1.140 109 L CA 0.420 55.191 54.840 -0.116 0.000 0.842 109 L CB -0.014 41.979 42.059 -0.110 0.000 0.953 109 L HN 0.360 nan 8.230 nan 0.000 0.452 110 F N -0.601 119.417 119.950 0.113 0.000 2.881 110 F HA 0.392 4.962 4.527 0.071 0.000 0.343 110 F C 1.332 177.144 175.800 0.019 0.000 1.233 110 F CA -0.191 57.839 58.000 0.051 0.000 1.262 110 F CB 0.513 39.528 39.000 0.025 0.000 0.980 110 F HN -0.006 nan 8.300 nan 0.000 0.506 111 G N 0.118 108.981 108.800 0.105 0.000 2.148 111 G HA2 -0.302 3.701 3.960 0.073 0.000 0.254 111 G HA3 -0.302 3.701 3.960 0.073 0.000 0.254 111 G C 1.466 176.404 174.900 0.063 0.000 0.981 111 G CA 0.245 45.376 45.100 0.052 0.000 0.670 111 G HN 0.707 nan 8.290 nan 0.000 0.528 112 G N -0.191 108.680 108.800 0.118 0.000 2.509 112 G HA2 0.212 4.216 3.960 0.073 0.000 0.218 112 G HA3 0.212 4.216 3.960 0.073 0.000 0.218 112 G C 1.421 176.438 174.900 0.196 0.000 1.124 112 G CA 2.036 47.216 45.100 0.133 0.000 0.776 112 G HN 1.507 nan 8.290 nan 0.000 0.547 113 T N -2.820 111.778 114.554 0.072 0.000 3.214 113 T HA 0.597 4.991 4.350 0.073 0.000 0.264 113 T C 2.004 176.475 174.700 -0.383 0.000 1.012 113 T CA 0.727 62.721 62.100 -0.177 0.000 0.901 113 T CB 0.905 69.683 68.868 -0.149 0.000 1.070 113 T HN 0.161 nan 8.240 nan 0.000 0.561 114 A N 1.766 124.503 122.820 -0.138 0.000 2.019 114 A HA -0.035 4.328 4.320 0.073 0.000 0.219 114 A C 1.938 179.442 177.584 -0.133 0.000 1.164 114 A CA 1.458 53.430 52.037 -0.109 0.000 0.644 114 A CB -1.161 17.826 19.000 -0.021 0.000 0.805 114 A HN 0.897 nan 8.150 nan 0.000 0.449 115 Y N -0.907 119.387 120.300 -0.010 0.000 2.384 115 Y HA -0.081 4.512 4.550 0.072 0.000 0.289 115 Y C 1.579 177.476 175.900 -0.005 0.000 1.152 115 Y CA 1.063 59.157 58.100 -0.010 0.000 1.258 115 Y CB -0.827 37.625 38.460 -0.013 0.000 0.979 115 Y HN 0.164 nan 8.280 nan 0.000 0.549 116 L N 0.087 120.917 121.223 -0.654 0.000 2.191 116 L HA -0.231 4.153 4.340 0.073 0.000 0.212 116 L C 1.905 178.688 176.870 -0.146 0.000 1.103 116 L CA 1.742 56.361 54.840 -0.368 0.000 0.769 116 L CB -0.573 41.234 42.059 -0.420 0.000 0.908 116 L HN 0.439 nan 8.230 nan 0.000 0.438 117 Q N -1.145 118.580 119.800 -0.126 0.000 2.306 117 Q HA -0.356 4.028 4.340 0.073 0.000 0.179 117 Q C 0.547 176.512 176.000 -0.059 0.000 2.892 117 Q CA 2.043 57.808 55.803 -0.064 0.000 0.250 117 Q CB -1.335 27.387 28.738 -0.026 0.000 0.245 117 Q HN 0.554 nan 8.270 nan 0.000 0.415 118 D N 2.524 122.890 120.400 -0.057 0.000 2.434 118 D HA 0.060 4.744 4.640 0.073 0.000 0.252 118 D C -1.586 174.682 176.300 -0.053 0.000 1.185 118 D CA -0.935 53.037 54.000 -0.045 0.000 0.886 118 D CB 1.015 41.793 40.800 -0.037 0.000 1.148 118 D HN -0.010 nan 8.370 nan 0.000 0.483 119 P HA -0.169 nan 4.420 nan 0.000 0.216 119 P C 1.056 178.332 177.300 -0.041 0.000 1.150 119 P CA 1.148 64.223 63.100 -0.042 0.000 0.837 119 P CB 0.189 31.871 31.700 -0.031 0.000 0.786 120 Q N -1.592 118.188 119.800 -0.034 0.000 2.084 120 Q HA -0.114 4.269 4.340 0.073 0.000 0.202 120 Q C 2.121 178.099 176.000 -0.036 0.000 0.978 120 Q CA 1.475 57.260 55.803 -0.030 0.000 0.844 120 Q CB -0.401 28.323 28.738 -0.023 0.000 0.898 120 Q HN 0.144 nan 8.270 nan 0.000 0.426 121 M N -0.248 119.325 119.600 -0.045 0.000 2.132 121 M HA -0.123 4.401 4.480 0.073 0.000 0.263 121 M C 2.154 178.411 176.300 -0.072 0.000 1.065 121 M CA 1.383 56.651 55.300 -0.054 0.000 1.122 121 M CB -0.670 31.894 32.600 -0.060 0.000 1.365 121 M HN 0.275 nan 8.290 nan 0.000 0.411 122 I N 0.262 120.779 120.570 -0.088 0.000 2.179 122 I HA -0.264 3.950 4.170 0.073 0.000 0.242 122 I C 2.627 178.705 176.117 -0.064 0.000 1.088 122 I CA 1.292 62.534 61.300 -0.096 0.000 1.357 122 I CB -0.627 37.314 38.000 -0.099 0.000 1.051 122 I HN 0.211 nan 8.210 nan 0.000 0.409 123 A N 0.730 123.520 122.820 -0.051 0.000 1.902 123 A HA -0.210 4.153 4.320 0.073 0.000 0.217 123 A C 2.399 179.963 177.584 -0.034 0.000 1.181 123 A CA 1.531 53.544 52.037 -0.040 0.000 0.623 123 A CB -0.573 18.407 19.000 -0.033 0.000 0.818 123 A HN 0.313 nan 8.150 nan 0.000 0.443 124 R N 0.073 120.554 120.500 -0.033 0.000 2.096 124 R HA -0.119 4.265 4.340 0.073 0.000 0.235 124 R C 2.658 178.944 176.300 -0.024 0.000 1.127 124 R CA 1.653 57.738 56.100 -0.025 0.000 0.968 124 R CB -0.344 29.943 30.300 -0.022 0.000 0.861 124 R HN 0.742 nan 8.270 nan 0.000 0.440 125 S N 0.462 116.144 115.700 -0.029 0.000 2.383 125 S HA -0.183 4.331 4.470 0.073 0.000 0.227 125 S C 1.884 176.473 174.600 -0.018 0.000 1.026 125 S CA 0.896 59.085 58.200 -0.018 0.000 0.981 125 S CB -0.098 63.087 63.200 -0.025 0.000 0.818 125 S HN 0.339 nan 8.310 nan 0.000 0.472 126 Q N 0.872 120.655 119.800 -0.029 0.000 2.083 126 Q HA -0.063 4.321 4.340 0.073 0.000 0.198 126 Q C 1.714 177.691 176.000 -0.038 0.000 0.969 126 Q CA 1.449 57.231 55.803 -0.036 0.000 0.838 126 Q CB -0.195 28.516 28.738 -0.046 0.000 0.900 126 Q HN 0.550 nan 8.270 nan 0.000 0.436 127 D N 0.408 120.789 120.400 -0.031 0.000 2.117 127 D HA -0.155 4.528 4.640 0.073 0.000 0.197 127 D C 1.529 177.812 176.300 -0.029 0.000 0.987 127 D CA 1.126 55.109 54.000 -0.027 0.000 0.829 127 D CB -0.326 40.461 40.800 -0.021 0.000 0.961 127 D HN 0.181 nan 8.370 nan 0.000 0.460 128 N N 0.651 119.335 118.700 -0.028 0.000 2.084 128 N HA -0.150 4.634 4.740 0.073 0.000 0.190 128 N C 1.663 177.143 175.510 -0.049 0.000 1.030 128 N CA 1.858 54.891 53.050 -0.030 0.000 0.849 128 N CB -0.109 38.367 38.487 -0.019 0.000 1.012 128 N HN 0.066 nan 8.380 nan 0.000 0.423 129 A N 0.621 123.407 122.820 -0.058 0.000 1.908 129 A HA -0.130 4.233 4.320 0.073 0.000 0.218 129 A C 2.235 179.738 177.584 -0.135 0.000 1.181 129 A CA 1.352 53.328 52.037 -0.101 0.000 0.627 129 A CB -0.551 18.397 19.000 -0.086 0.000 0.818 129 A HN 0.363 nan 8.150 nan 0.000 0.445 130 R N -0.806 119.640 120.500 -0.090 0.000 2.075 130 R HA -0.134 4.250 4.340 0.073 0.000 0.232 130 R C 2.481 178.757 176.300 -0.039 0.000 1.126 130 R CA 1.673 57.736 56.100 -0.062 0.000 0.963 130 R CB -0.306 29.977 30.300 -0.028 0.000 0.858 130 R HN 0.697 nan 8.270 nan 0.000 0.435 131 Q N 0.283 120.061 119.800 -0.037 0.000 2.079 131 Q HA -0.095 4.289 4.340 0.073 0.000 0.200 131 Q C 1.974 177.952 176.000 -0.035 0.000 0.974 131 Q CA 1.129 56.918 55.803 -0.023 0.000 0.840 131 Q CB 0.118 28.844 28.738 -0.020 0.000 0.898 131 Q HN 0.112 nan 8.270 nan 0.000 0.430 132 K N 0.549 120.910 120.400 -0.066 0.000 2.097 132 K HA -0.078 4.285 4.320 0.073 0.000 0.205 132 K C 2.072 178.594 176.600 -0.130 0.000 1.050 132 K CA 0.847 57.080 56.287 -0.089 0.000 0.938 132 K CB -0.129 32.306 32.500 -0.108 0.000 0.718 132 K HN 0.250 nan 8.250 nan 0.000 0.442 133 L N 0.492 121.615 121.223 -0.166 0.000 2.093 133 L HA -0.109 4.275 4.340 0.073 0.000 0.208 133 L C 2.779 179.603 176.870 -0.077 0.000 1.085 133 L CA 0.981 55.675 54.840 -0.242 0.000 0.755 133 L CB -0.318 41.581 42.059 -0.267 0.000 0.904 133 L HN 0.152 nan 8.230 nan 0.000 0.435 134 R N -0.087 120.443 120.500 0.050 0.000 2.096 134 R HA -0.145 4.238 4.340 0.073 0.000 0.235 134 R C 2.101 178.463 176.300 0.103 0.000 1.127 134 R CA 1.453 57.633 56.100 0.134 0.000 0.968 134 R CB -0.192 30.161 30.300 0.087 0.000 0.861 134 R HN 0.140 nan 8.270 nan 0.000 0.440 135 V N 1.294 121.230 119.914 0.036 0.000 2.343 135 V HA -0.236 3.927 4.120 0.073 0.000 0.247 135 V C 2.365 178.497 176.094 0.063 0.000 1.051 135 V CA 1.699 64.022 62.300 0.040 0.000 1.036 135 V CB -0.394 31.435 31.823 0.010 0.000 0.654 135 V HN 0.336 nan 8.190 nan 0.000 0.451 136 L N -1.556 119.668 121.223 0.002 0.000 2.056 136 L HA -0.176 4.208 4.340 0.073 0.000 0.207 136 L C 2.524 179.525 176.870 0.217 0.000 1.078 136 L CA 1.633 56.503 54.840 0.051 0.000 0.749 136 L CB -0.599 41.310 42.059 -0.250 0.000 0.901 136 L HN 0.301 nan 8.230 nan 0.000 0.433 137 Y N -0.022 120.400 120.300 0.203 0.000 2.373 137 Y HA -0.165 4.427 4.550 0.069 0.000 0.293 137 Y C 2.674 178.657 175.900 0.138 0.000 1.129 137 Y CA 0.613 58.828 58.100 0.191 0.000 1.226 137 Y CB -0.510 38.028 38.460 0.129 0.000 1.000 137 Y HN 0.234 nan 8.280 nan 0.000 0.549 138 Q N -0.388 119.559 119.800 0.245 0.000 2.119 138 Q HA -0.190 4.194 4.340 0.073 0.000 0.201 138 Q C 2.337 178.425 176.000 0.146 0.000 0.972 138 Q CA 1.130 57.028 55.803 0.158 0.000 0.847 138 Q CB -0.105 28.701 28.738 0.114 0.000 0.903 138 Q HN 0.396 nan 8.270 nan 0.000 0.433 139 R N 0.192 120.792 120.500 0.166 0.000 2.066 139 R HA -0.125 4.258 4.340 0.073 0.000 0.232 139 R C 2.185 178.572 176.300 0.145 0.000 1.131 139 R CA 1.280 57.465 56.100 0.142 0.000 0.955 139 R CB -0.223 30.162 30.300 0.142 0.000 0.851 139 R HN 0.224 nan 8.270 nan 0.000 0.432 140 A N 0.587 123.503 122.820 0.159 0.000 1.902 140 A HA -0.238 4.125 4.320 0.073 0.000 0.217 140 A C 1.796 179.402 177.584 0.036 0.000 1.181 140 A CA 2.040 54.116 52.037 0.065 0.000 0.623 140 A CB -0.738 18.389 19.000 0.210 0.000 0.818 140 A HN 0.540 nan 8.150 nan 0.000 0.443 141 D N -0.420 120.034 120.400 0.089 0.000 2.117 141 D HA -0.032 4.652 4.640 0.073 0.000 0.197 141 D C 2.016 178.332 176.300 0.028 0.000 0.987 141 D CA 1.611 55.638 54.000 0.045 0.000 0.829 141 D CB -0.184 40.656 40.800 0.066 0.000 0.961 141 D HN 0.342 nan 8.370 nan 0.000 0.460 142 A N -0.709 122.156 122.820 0.076 0.000 1.933 142 A HA -0.209 4.154 4.320 0.073 0.000 0.218 142 A C 2.117 179.785 177.584 0.139 0.000 1.175 142 A CA 2.032 54.124 52.037 0.092 0.000 0.628 142 A CB -1.093 17.982 19.000 0.125 0.000 0.814 142 A HN 0.521 nan 8.150 nan 0.000 0.444 143 H N -0.279 118.826 119.070 0.058 0.000 2.357 143 H HA 0.093 4.674 4.556 0.043 0.000 0.301 143 H C 1.579 176.949 175.328 0.069 0.000 1.082 143 H CA 1.699 57.796 56.048 0.082 0.000 1.342 143 H CB -0.223 29.504 29.762 -0.058 0.000 1.389 143 H HN 0.352 nan 8.280 nan 0.000 0.511 144 L N 0.168 121.330 121.223 -0.100 0.000 2.465 144 L HA -0.058 4.326 4.340 0.073 0.000 0.224 144 L C 2.236 178.995 176.870 -0.185 0.000 1.145 144 L CA 0.685 55.423 54.840 -0.169 0.000 0.834 144 L CB -0.179 41.782 42.059 -0.162 0.000 0.944 144 L HN 0.233 nan 8.230 nan 0.000 0.451 145 K N -0.597 119.659 120.400 -0.241 0.000 2.147 145 K HA -0.104 4.260 4.320 0.073 0.000 0.205 145 K C 1.181 177.384 176.600 -0.662 0.000 1.049 145 K CA 0.941 56.955 56.287 -0.455 0.000 0.936 145 K CB 0.030 32.173 32.500 -0.596 0.000 0.722 145 K HN 0.463 nan 8.250 nan 0.000 0.446 146 H N -1.409 117.541 119.070 -0.201 0.000 2.784 146 H HA 0.195 4.799 4.556 0.082 0.000 0.273 146 H C -0.426 174.479 175.328 -0.705 0.000 1.112 146 H CA 0.002 55.819 56.048 -0.385 0.000 1.162 146 H CB 0.472 30.003 29.762 -0.385 0.000 1.586 146 H HN 0.142 nan 8.280 nan 0.000 0.548 147 H N -0.538 118.409 119.070 -0.206 0.000 2.856 147 H HA 0.182 4.762 4.556 0.040 0.000 0.355 147 H C 0.316 175.515 175.328 -0.214 0.000 1.079 147 H CA -0.491 55.425 56.048 -0.221 0.000 1.240 147 H CB 1.263 30.786 29.762 -0.399 0.000 1.701 147 H HN -0.142 nan 8.280 nan 0.000 0.527 148 N N 1.249 119.898 118.700 -0.084 0.000 2.354 148 N HA 0.006 4.789 4.740 0.073 0.000 0.179 148 N C -0.727 174.524 175.510 -0.431 0.000 1.021 148 N CA 0.625 53.492 53.050 -0.305 0.000 0.887 148 N CB 0.403 38.638 38.487 -0.420 0.000 0.974 148 N HN 0.498 nan 8.380 nan 0.000 0.437 149 W N -1.000 120.334 121.300 0.057 0.000 2.882 149 W HA 0.433 5.134 4.660 0.069 0.000 0.345 149 W C 0.803 177.279 176.519 -0.072 0.000 1.125 149 W CA -0.928 56.455 57.345 0.063 0.000 1.167 149 W CB 0.812 30.304 29.460 0.053 0.000 1.431 149 W HN -0.254 nan 8.180 nan 0.000 0.543 150 L N 1.820 123.101 121.223 0.097 0.000 1.994 150 L HA 0.015 4.399 4.340 0.073 0.000 0.208 150 L C 1.136 177.854 176.870 -0.255 0.000 1.071 150 L CA 1.250 55.859 54.840 -0.384 0.000 0.745 150 L CB -0.647 41.026 42.059 -0.643 0.000 0.892 150 L HN 0.468 nan 8.230 nan 0.000 0.431 151 A N -0.546 122.288 122.820 0.023 0.000 2.342 151 A HA 0.435 4.798 4.320 0.073 0.000 0.323 151 A C 0.206 177.867 177.584 0.128 0.000 1.125 151 A CA -0.511 51.608 52.037 0.137 0.000 0.785 151 A CB 0.758 19.889 19.000 0.218 0.000 1.221 151 A HN 0.412 nan 8.150 nan 0.000 0.463 152 N N 1.140 119.916 118.700 0.127 0.000 2.713 152 N HA -0.246 4.537 4.740 0.073 0.000 0.251 152 N C 0.961 176.550 175.510 0.132 0.000 1.117 152 N CA 2.029 55.147 53.050 0.114 0.000 0.770 152 N CB -1.454 37.081 38.487 0.081 0.000 1.137 152 N HN 2.175 nan 8.380 nan 0.000 0.566 153 G N -0.397 108.518 108.800 0.192 0.000 2.187 153 G HA2 -0.343 3.660 3.960 0.073 0.000 0.261 153 G HA3 -0.343 3.660 3.960 0.073 0.000 0.261 153 G C -0.170 174.920 174.900 0.317 0.000 1.000 153 G CA 1.132 46.393 45.100 0.267 0.000 0.718 153 G HN 0.621 nan 8.290 nan 0.000 0.519 154 Q N -0.899 118.977 119.800 0.127 0.000 2.331 154 Q HA 0.437 4.820 4.340 0.073 0.000 0.272 154 Q C 0.387 176.052 176.000 -0.557 0.000 1.062 154 Q CA -1.121 54.544 55.803 -0.230 0.000 0.806 154 Q CB 1.744 30.390 28.738 -0.152 0.000 1.312 154 Q HN 0.590 nan 8.270 nan 0.000 0.431 155 R N 0.635 120.291 120.500 -1.408 0.000 2.585 155 R HA 0.304 4.688 4.340 0.073 0.000 0.275 155 R C -0.377 175.631 176.300 -0.488 0.000 1.018 155 R CA 0.379 55.669 56.100 -1.351 0.000 1.072 155 R CB 0.301 29.236 30.300 -2.274 0.000 0.953 155 R HN 0.662 nan 8.270 nan 0.000 0.419 156 S N 1.095 116.758 115.700 -0.061 0.000 2.776 156 S HA 0.426 4.940 4.470 0.073 0.000 0.292 156 S C 0.919 175.717 174.600 0.331 0.000 1.187 156 S CA -0.602 57.684 58.200 0.144 0.000 0.834 156 S CB 1.046 64.312 63.200 0.110 0.000 1.199 156 S HN 0.599 nan 8.310 nan 0.000 0.514 157 G N 0.367 109.312 108.800 0.242 0.000 2.470 157 G HA2 0.110 4.113 3.960 0.073 0.000 0.220 157 G HA3 0.110 4.113 3.960 0.073 0.000 0.220 157 G C 1.424 176.488 174.900 0.274 0.000 1.121 157 G CA 0.978 46.197 45.100 0.199 0.000 0.766 157 G HN 1.227 nan 8.290 nan 0.000 0.553 158 A N 1.285 124.294 122.820 0.314 0.000 1.902 158 A HA -0.089 4.274 4.320 0.073 0.000 0.217 158 A C 2.090 179.922 177.584 0.412 0.000 1.181 158 A CA 1.970 54.230 52.037 0.372 0.000 0.623 158 A CB -0.360 18.858 19.000 0.362 0.000 0.818 158 A HN 0.333 nan 8.150 nan 0.000 0.443 159 D N 0.102 120.778 120.400 0.460 0.000 2.117 159 D HA -0.058 4.626 4.640 0.073 0.000 0.198 159 D C 2.274 178.948 176.300 0.624 0.000 0.982 159 D CA 1.420 55.834 54.000 0.689 0.000 0.828 159 D CB -0.368 40.946 40.800 0.856 0.000 0.967 159 D HN 0.442 nan 8.370 nan 0.000 0.464 160 A N 0.666 123.694 122.820 0.346 0.000 1.908 160 A HA -0.231 4.133 4.320 0.073 0.000 0.218 160 A C 2.158 179.877 177.584 0.226 0.000 1.181 160 A CA 1.129 53.216 52.037 0.082 0.000 0.627 160 A CB -0.879 17.972 19.000 -0.249 0.000 0.818 160 A HN 0.198 nan 8.150 nan 0.000 0.445 161 Y N -0.448 119.939 120.300 0.146 0.000 2.163 161 Y HA -0.101 4.494 4.550 0.075 0.000 0.288 161 Y C 2.155 178.130 175.900 0.124 0.000 1.136 161 Y CA 1.208 59.371 58.100 0.104 0.000 1.147 161 Y CB -0.726 37.817 38.460 0.139 0.000 0.987 161 Y HN 0.261 nan 8.280 nan 0.000 0.509 162 L N -0.465 121.025 121.223 0.444 0.000 2.042 162 L HA -0.251 4.132 4.340 0.073 0.000 0.210 162 L C 2.308 179.439 176.870 0.434 0.000 1.076 162 L CA 2.040 57.124 54.840 0.406 0.000 0.749 162 L CB -1.425 40.841 42.059 0.345 0.000 0.893 162 L HN 0.367 nan 8.230 nan 0.000 0.432 163 Y N -0.852 119.710 120.300 0.435 0.000 2.165 163 Y HA -0.232 4.361 4.550 0.071 0.000 0.286 163 Y C 2.271 178.213 175.900 0.070 0.000 1.155 163 Y CA 2.097 60.374 58.100 0.296 0.000 1.164 163 Y CB -0.598 37.916 38.460 0.089 0.000 0.978 163 Y HN 0.012 nan 8.280 nan 0.000 0.513 164 V N 0.341 120.121 119.914 -0.224 0.000 2.407 164 V HA -0.326 3.838 4.120 0.073 0.000 0.248 164 V C 2.605 178.038 176.094 -1.102 0.000 1.055 164 V CA 2.528 64.485 62.300 -0.572 0.000 1.049 164 V CB -1.335 30.273 31.823 -0.358 0.000 0.662 164 V HN 0.736 nan 8.190 nan 0.000 0.455 165 T N -2.114 111.917 114.554 -0.872 0.000 2.904 165 T HA -0.044 4.349 4.350 0.073 0.000 0.267 165 T C 1.827 176.345 174.700 -0.302 0.000 1.059 165 T CA 1.023 62.573 62.100 -0.916 0.000 1.137 165 T CB -0.346 68.386 68.868 -0.227 0.000 0.879 165 T HN 0.373 nan 8.240 nan 0.000 0.467 166 L N 0.100 121.220 121.223 -0.172 0.000 2.201 166 L HA 0.078 4.461 4.340 0.073 0.000 0.212 166 L C 3.214 179.979 176.870 -0.174 0.000 1.105 166 L CA 0.990 55.740 54.840 -0.151 0.000 0.775 166 L CB -0.376 41.694 42.059 0.018 0.000 0.913 166 L HN 0.219 nan 8.230 nan 0.000 0.440 167 R N -0.837 119.536 120.500 -0.212 0.000 2.075 167 R HA -0.158 4.226 4.340 0.073 0.000 0.232 167 R C 2.110 178.452 176.300 0.071 0.000 1.126 167 R CA 1.422 57.463 56.100 -0.098 0.000 0.963 167 R CB -0.269 29.895 30.300 -0.226 0.000 0.858 167 R HN 0.378 nan 8.270 nan 0.000 0.435 168 W N 0.606 121.880 121.300 -0.043 0.000 2.381 168 W HA 0.064 4.769 4.660 0.074 0.000 0.301 168 W C 2.398 179.017 176.519 0.167 0.000 1.205 168 W CA 0.361 57.722 57.345 0.027 0.000 1.285 168 W CB -1.163 28.130 29.460 -0.279 0.000 1.133 168 W HN 0.156 nan 8.180 nan 0.000 0.521 169 A N 1.009 124.071 122.820 0.405 0.000 1.892 169 A HA -0.262 4.101 4.320 0.073 0.000 0.218 169 A C 2.036 179.710 177.584 0.150 0.000 1.188 169 A CA 2.469 54.719 52.037 0.356 0.000 0.631 169 A CB -0.838 18.262 19.000 0.168 0.000 0.822 169 A HN 0.300 nan 8.150 nan 0.000 0.447 170 K N -0.639 119.784 120.400 0.037 0.000 2.148 170 K HA -0.103 4.261 4.320 0.073 0.000 0.204 170 K C 2.146 178.780 176.600 0.056 0.000 1.050 170 K CA 1.494 57.774 56.287 -0.012 0.000 0.942 170 K CB -0.058 32.382 32.500 -0.099 0.000 0.724 170 K HN 0.562 nan 8.250 nan 0.000 0.446 171 K N 1.033 121.507 120.400 0.125 0.000 2.186 171 K HA -0.048 4.316 4.320 0.073 0.000 0.202 171 K C 1.551 178.201 176.600 0.084 0.000 1.052 171 K CA 1.034 57.397 56.287 0.127 0.000 0.965 171 K CB 0.469 33.090 32.500 0.202 0.000 0.746 171 K HN 0.114 nan 8.250 nan 0.000 0.457 172 V N -2.908 117.068 119.914 0.103 0.000 3.621 172 V HA 0.390 4.553 4.120 0.073 0.000 0.285 172 V C 0.700 176.812 176.094 0.030 0.000 1.346 172 V CA 0.361 62.675 62.300 0.023 0.000 1.104 172 V CB -0.029 31.764 31.823 -0.051 0.000 0.913 172 V HN 0.349 nan 8.190 nan 0.000 0.432 173 G N 0.434 109.264 108.800 0.049 0.000 2.149 173 G HA2 -0.191 3.812 3.960 0.073 0.000 0.235 173 G HA3 -0.191 3.812 3.960 0.073 0.000 0.235 173 G C -0.034 174.889 174.900 0.038 0.000 1.018 173 G CA 0.032 45.150 45.100 0.029 0.000 0.728 173 G HN 0.845 nan 8.290 nan 0.000 0.508 174 V N 0.864 120.824 119.914 0.077 0.000 2.508 174 V HA 0.285 4.448 4.120 0.073 0.000 0.281 174 V C 0.810 176.936 176.094 0.054 0.000 1.041 174 V CA -0.102 62.251 62.300 0.088 0.000 1.016 174 V CB 1.481 33.416 31.823 0.185 0.000 0.984 174 V HN 0.424 nan 8.190 nan 0.000 0.478 175 D N 4.656 125.084 120.400 0.046 0.000 2.363 175 D HA 0.136 4.820 4.640 0.073 0.000 0.263 175 D C 0.485 176.805 176.300 0.033 0.000 1.258 175 D CA 0.314 54.332 54.000 0.029 0.000 0.907 175 D CB 0.586 41.402 40.800 0.027 0.000 1.107 175 D HN 0.475 nan 8.370 nan 0.000 0.495 176 L N 2.574 123.791 121.223 -0.009 0.000 2.857 176 L HA 0.140 4.524 4.340 0.073 0.000 0.249 176 L C 0.813 177.670 176.870 -0.022 0.000 1.172 176 L CA -0.380 54.440 54.840 -0.034 0.000 0.980 176 L CB -0.036 41.944 42.059 -0.132 0.000 1.299 176 L HN 0.292 nan 8.230 nan 0.000 0.535 177 S N -1.118 114.577 115.700 -0.007 0.000 2.562 177 S HA 0.154 4.667 4.470 0.073 0.000 0.281 177 S C 1.070 175.674 174.600 0.007 0.000 1.333 177 S CA 0.116 58.314 58.200 -0.003 0.000 1.052 177 S CB 1.219 64.419 63.200 -0.000 0.000 0.884 177 S HN 0.324 nan 8.310 nan 0.000 0.506 178 S N 0.613 116.316 115.700 0.005 0.000 3.261 178 S HA -0.136 4.377 4.470 0.073 0.000 0.287 178 S C 0.120 174.728 174.600 0.013 0.000 1.281 178 S CA 1.050 59.255 58.200 0.009 0.000 1.053 178 S CB -2.021 61.186 63.200 0.012 0.000 1.251 178 S HN 0.792 nan 8.310 nan 0.000 0.659 179 L N 1.836 123.067 121.223 0.013 0.000 2.556 179 L HA 0.270 4.653 4.340 0.073 0.000 0.245 179 L C 0.820 177.698 176.870 0.013 0.000 1.174 179 L CA -0.543 54.309 54.840 0.020 0.000 1.117 179 L CB 0.240 42.319 42.059 0.033 0.000 1.409 179 L HN 0.049 nan 8.230 nan 0.000 0.411 180 D N 1.657 122.060 120.400 0.004 0.000 2.144 180 D HA -0.154 4.530 4.640 0.073 0.000 0.199 180 D C 2.061 178.362 176.300 0.001 0.000 0.984 180 D CA 1.427 55.427 54.000 -0.000 0.000 0.834 180 D CB 0.398 41.191 40.800 -0.012 0.000 0.955 180 D HN 0.539 nan 8.370 nan 0.000 0.465 181 A N 0.655 123.468 122.820 -0.013 0.000 1.929 181 A HA -0.080 4.283 4.320 0.073 0.000 0.216 181 A C 2.175 179.783 177.584 0.040 0.000 1.176 181 A CA 0.746 52.769 52.037 -0.022 0.000 0.628 181 A CB -0.601 18.356 19.000 -0.073 0.000 0.816 181 A HN 0.218 nan 8.150 nan 0.000 0.444 182 L N -0.583 120.673 121.223 0.055 0.000 2.156 182 L HA -0.031 4.352 4.340 0.073 0.000 0.208 182 L C 2.583 179.578 176.870 0.208 0.000 1.095 182 L CA 2.079 56.992 54.840 0.120 0.000 0.770 182 L CB -0.397 41.701 42.059 0.066 0.000 0.914 182 L HN 0.341 nan 8.230 nan 0.000 0.439 183 S N -0.772 114.998 115.700 0.115 0.000 2.355 183 S HA -0.152 4.362 4.470 0.073 0.000 0.222 183 S C 2.163 176.857 174.600 0.157 0.000 1.031 183 S CA 1.168 59.438 58.200 0.116 0.000 0.993 183 S CB -0.360 62.867 63.200 0.046 0.000 0.859 183 S HN 0.611 nan 8.310 nan 0.000 0.453 184 A N 0.516 123.396 122.820 0.099 0.000 1.933 184 A HA 0.016 4.380 4.320 0.073 0.000 0.218 184 A C 1.965 179.577 177.584 0.047 0.000 1.175 184 A CA 1.532 53.598 52.037 0.047 0.000 0.628 184 A CB -1.016 17.982 19.000 -0.003 0.000 0.814 184 A HN 0.702 nan 8.150 nan 0.000 0.444 185 F N -0.505 119.430 119.950 -0.026 0.000 2.102 185 F HA -0.164 4.411 4.527 0.081 0.000 0.298 185 F C 1.886 177.718 175.800 0.052 0.000 1.105 185 F CA 1.944 59.917 58.000 -0.044 0.000 1.239 185 F CB -0.524 38.475 39.000 -0.001 0.000 0.991 185 F HN 0.260 nan 8.300 nan 0.000 0.474 186 F N 1.527 121.490 119.950 0.021 0.000 2.126 186 F HA -0.176 4.393 4.527 0.070 0.000 0.299 186 F C 2.332 178.099 175.800 -0.055 0.000 1.096 186 F CA 2.201 60.215 58.000 0.023 0.000 1.255 186 F CB -0.549 38.526 39.000 0.125 0.000 0.997 186 F HN 0.087 nan 8.300 nan 0.000 0.479 187 E N -0.320 119.898 120.200 0.030 0.000 2.072 187 E HA -0.207 4.187 4.350 0.073 0.000 0.191 187 E C 2.405 178.897 176.600 -0.180 0.000 0.985 187 E CA 0.912 57.282 56.400 -0.050 0.000 0.801 187 E CB -0.228 29.482 29.700 0.017 0.000 0.750 187 E HN 0.405 nan 8.360 nan 0.000 0.452 188 R N 0.049 120.410 120.500 -0.232 0.000 2.091 188 R HA -0.112 4.272 4.340 0.073 0.000 0.238 188 R C 2.402 178.513 176.300 -0.315 0.000 1.136 188 R CA 1.223 57.156 56.100 -0.278 0.000 0.959 188 R CB -0.074 29.991 30.300 -0.391 0.000 0.856 188 R HN 0.184 nan 8.270 nan 0.000 0.437 189 M N 0.457 119.763 119.600 -0.491 0.000 2.086 189 M HA -0.145 4.379 4.480 0.073 0.000 0.261 189 M C 1.826 177.768 176.300 -0.597 0.000 1.067 189 M CA 1.620 56.558 55.300 -0.603 0.000 1.116 189 M CB -0.774 31.235 32.600 -0.985 0.000 1.348 189 M HN 0.135 nan 8.290 nan 0.000 0.407 190 E N -0.020 119.839 120.200 -0.567 0.000 2.265 190 E HA -0.089 4.304 4.350 0.073 0.000 0.196 190 E C 1.736 178.211 176.600 -0.208 0.000 0.996 190 E CA 1.115 57.292 56.400 -0.372 0.000 0.832 190 E CB -0.054 29.470 29.700 -0.294 0.000 0.756 190 E HN 0.464 nan 8.360 nan 0.000 0.491 191 A N 1.357 124.069 122.820 -0.180 0.000 2.178 191 A HA -0.035 4.329 4.320 0.073 0.000 0.211 191 A C 0.743 178.278 177.584 -0.081 0.000 1.157 191 A CA -0.086 51.887 52.037 -0.107 0.000 0.780 191 A CB -0.039 18.904 19.000 -0.095 0.000 0.828 191 A HN 0.103 nan 8.150 nan 0.000 0.476 192 D N 0.287 120.632 120.400 -0.092 0.000 2.390 192 D HA 0.180 4.864 4.640 0.073 0.000 0.249 192 D C -1.126 175.177 176.300 0.006 0.000 1.144 192 D CA -1.481 52.513 54.000 -0.011 0.000 0.880 192 D CB 1.263 42.112 40.800 0.082 0.000 1.182 192 D HN 0.052 nan 8.370 nan 0.000 0.451 193 P HA -0.069 nan 4.420 nan 0.000 0.218 193 P C 1.294 178.628 177.300 0.057 0.000 1.149 193 P CA 0.877 63.996 63.100 0.031 0.000 0.817 193 P CB 0.108 31.825 31.700 0.028 0.000 0.785 194 G N 0.257 109.145 108.800 0.147 0.000 2.408 194 G HA2 -0.153 3.851 3.960 0.073 0.000 0.217 194 G HA3 -0.153 3.851 3.960 0.073 0.000 0.217 194 G C 1.692 176.570 174.900 -0.037 0.000 1.150 194 G CA 0.537 45.729 45.100 0.153 0.000 0.776 194 G HN 0.153 nan 8.290 nan 0.000 0.542 195 V N 0.579 120.466 119.914 -0.046 0.000 2.261 195 V HA -0.248 3.916 4.120 0.073 0.000 0.246 195 V C 2.885 178.889 176.094 -0.151 0.000 1.047 195 V CA 2.239 64.415 62.300 -0.205 0.000 1.015 195 V CB -0.751 30.882 31.823 -0.317 0.000 0.642 195 V HN 0.398 nan 8.190 nan 0.000 0.446 196 Q N -0.164 119.580 119.800 -0.093 0.000 2.096 196 Q HA -0.211 4.172 4.340 0.073 0.000 0.204 196 Q C 2.387 178.362 176.000 -0.041 0.000 0.982 196 Q CA 1.882 57.652 55.803 -0.055 0.000 0.850 196 Q CB -0.450 28.267 28.738 -0.035 0.000 0.901 196 Q HN 0.686 nan 8.270 nan 0.000 0.422 197 A N 0.910 123.707 122.820 -0.038 0.000 1.933 197 A HA -0.110 4.254 4.320 0.073 0.000 0.218 197 A C 2.260 179.812 177.584 -0.054 0.000 1.175 197 A CA 1.546 53.574 52.037 -0.016 0.000 0.628 197 A CB -0.724 18.286 19.000 0.017 0.000 0.814 197 A HN 0.405 nan 8.150 nan 0.000 0.444 198 A N -0.070 122.624 122.820 -0.210 0.000 1.855 198 A HA -0.012 4.352 4.320 0.073 0.000 0.215 198 A C 2.163 179.616 177.584 -0.219 0.000 1.191 198 A CA 1.424 53.136 52.037 -0.542 0.000 0.613 198 A CB -0.682 17.851 19.000 -0.778 0.000 0.829 198 A HN 0.456 nan 8.150 nan 0.000 0.442 199 L N -0.925 120.236 121.223 -0.102 0.000 2.012 199 L HA -0.284 4.100 4.340 0.073 0.000 0.210 199 L C 2.941 179.840 176.870 0.050 0.000 1.073 199 L CA 2.049 56.892 54.840 0.006 0.000 0.748 199 L CB -0.622 41.451 42.059 0.024 0.000 0.891 199 L HN 0.581 nan 8.230 nan 0.000 0.431 200 Q N -0.148 119.675 119.800 0.037 0.000 2.050 200 Q HA -0.205 4.178 4.340 0.073 0.000 0.202 200 Q C 2.328 178.389 176.000 0.102 0.000 0.980 200 Q CA 1.762 57.600 55.803 0.058 0.000 0.840 200 Q CB -0.114 28.647 28.738 0.038 0.000 0.898 200 Q HN 0.507 nan 8.270 nan 0.000 0.424 201 A N 0.711 123.617 122.820 0.144 0.000 1.978 201 A HA -0.208 4.155 4.320 0.073 0.000 0.220 201 A C 1.629 179.442 177.584 0.382 0.000 1.170 201 A CA 1.655 53.844 52.037 0.252 0.000 0.636 201 A CB -0.419 18.785 19.000 0.340 0.000 0.810 201 A HN 0.489 nan 8.150 nan 0.000 0.448 202 E N -1.532 118.866 120.200 0.330 0.000 2.478 202 E HA 0.218 4.611 4.350 0.073 0.000 0.194 202 E C 0.986 177.745 176.600 0.263 0.000 1.045 202 E CA 0.262 56.881 56.400 0.365 0.000 0.868 202 E CB -0.116 29.725 29.700 0.235 0.000 0.885 202 E HN 0.744 nan 8.360 nan 0.000 0.505 203 G N 1.778 110.679 108.800 0.168 0.000 2.198 203 G HA2 -0.278 3.726 3.960 0.073 0.000 0.257 203 G HA3 -0.278 3.726 3.960 0.073 0.000 0.257 203 G C 0.077 175.031 174.900 0.090 0.000 1.042 203 G CA 0.253 45.412 45.100 0.099 0.000 0.791 203 G HN 0.121 nan 8.290 nan 0.000 0.502 204 L N -0.788 120.491 121.223 0.094 0.000 2.376 204 L HA 0.926 5.310 4.340 0.073 0.000 0.267 204 L C 0.970 177.885 176.870 0.075 0.000 1.035 204 L CA -1.317 53.575 54.840 0.088 0.000 0.800 204 L CB 1.425 43.541 42.059 0.096 0.000 1.290 204 L HN 0.395 nan 8.230 nan 0.000 0.462 205 I N 0.000 120.618 120.570 0.080 0.000 2.984 205 I HA 0.000 4.214 4.170 0.073 0.000 0.288 205 I CA 0.000 61.346 61.300 0.077 0.000 1.566 205 I CB 0.000 38.040 38.000 0.067 0.000 1.214 205 I HN 0.000 nan 8.210 nan 0.000 0.494