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 2xb2_1_Y DATA FIRST_RESID 4 DATA SEQUENCE DFYLRYYVGH KGKFGHEFLE FEFRPDGKLR YANNSNYKND VMIRKEAYVH DATA SEQUENCE KSVMEELKRI IDDSEITKED DALWPPPDRV GRQELEIVIG DEHISFTTSK DATA SEQUENCE IGSLIDVNQS KDPEGLRVFY YLVQDLKCLV FSLIGLHFKI KPI 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.465 176.300 0.275 0.000 2.045 4 D CA 0.000 54.093 54.000 0.156 0.000 0.868 4 D CB 0.000 40.859 40.800 0.099 0.000 0.688 5 F N 1.217 121.216 119.950 0.082 0.000 2.703 5 F HA 0.675 5.205 4.527 0.006 0.000 0.308 5 F C -2.441 173.474 175.800 0.191 0.000 1.126 5 F CA -0.795 57.265 58.000 0.100 0.000 0.959 5 F CB 1.743 40.777 39.000 0.057 0.000 1.297 5 F HN 0.509 nan 8.300 nan 0.000 0.441 6 Y N 6.158 125.882 120.300 -0.959 0.000 2.424 6 Y HA 0.666 5.220 4.550 0.008 0.000 0.323 6 Y C -2.552 172.951 175.900 -0.662 0.000 1.174 6 Y CA -1.061 56.711 58.100 -0.547 0.000 1.060 6 Y CB 1.491 39.780 38.460 -0.284 0.000 1.314 6 Y HN 0.810 nan 8.280 nan 0.000 0.439 7 L N 6.408 127.038 121.223 -0.989 0.000 2.445 7 L HA 0.774 5.118 4.340 0.007 0.000 0.262 7 L C -1.777 174.763 176.870 -0.550 0.000 0.974 7 L CA -0.587 53.906 54.840 -0.578 0.000 0.822 7 L CB 2.205 44.206 42.059 -0.097 0.000 1.339 7 L HN 0.810 nan 8.230 nan 0.000 0.409 8 R N 3.267 123.591 120.500 -0.294 0.000 2.626 8 R HA 0.540 4.884 4.340 0.007 0.000 0.274 8 R C -2.331 173.955 176.300 -0.023 0.000 1.031 8 R CA -0.640 55.366 56.100 -0.157 0.000 0.898 8 R CB 1.800 32.035 30.300 -0.108 0.000 1.222 8 R HN 0.734 nan 8.270 nan 0.000 0.455 9 Y N 3.670 123.737 120.300 -0.388 0.000 2.504 9 Y HA 0.508 5.062 4.550 0.006 0.000 0.344 9 Y C -2.109 173.583 175.900 -0.347 0.000 1.023 9 Y CA -0.749 57.101 58.100 -0.416 0.000 1.020 9 Y CB 1.768 39.778 38.460 -0.749 0.000 1.282 9 Y HN 0.652 nan 8.280 nan 0.000 0.454 10 Y N 5.556 125.230 120.300 -1.043 0.000 2.534 10 Y HA 0.728 5.282 4.550 0.007 0.000 0.345 10 Y C -2.338 173.105 175.900 -0.761 0.000 1.031 10 Y CA -1.039 56.657 58.100 -0.674 0.000 1.022 10 Y CB 1.929 40.204 38.460 -0.308 0.000 1.292 10 Y HN 0.669 nan 8.280 nan 0.000 0.459 11 V N 5.428 124.524 119.914 -1.364 0.000 2.697 11 V HA 0.932 5.056 4.120 0.007 0.000 0.300 11 V C -0.935 174.647 176.094 -0.854 0.000 1.115 11 V CA 0.585 62.376 62.300 -0.849 0.000 0.912 11 V CB 1.213 32.866 31.823 -0.282 0.000 1.024 11 V HN 1.364 nan 8.190 nan 0.000 0.431 12 G N 4.568 113.051 108.800 -0.529 0.000 2.554 12 G HA2 0.809 4.773 3.960 0.007 0.000 0.306 12 G HA3 0.809 4.773 3.960 0.007 0.000 0.306 12 G C -1.390 173.599 174.900 0.150 0.000 1.320 12 G CA 0.189 45.177 45.100 -0.187 0.000 0.800 12 G HN 1.951 nan 8.290 nan 0.000 0.481 13 H N -2.027 117.199 119.070 0.259 0.000 2.902 13 H HA 0.774 5.334 4.556 0.007 0.000 0.297 13 H C -1.455 174.058 175.328 0.309 0.000 1.406 13 H CA -1.103 55.092 56.048 0.244 0.000 1.134 13 H CB 1.306 31.161 29.762 0.155 0.000 1.833 13 H HN 0.478 nan 8.280 nan 0.000 0.527 14 K N 0.600 121.280 120.400 0.467 0.000 2.656 14 K HA 0.569 4.893 4.320 0.007 0.000 0.241 14 K C -0.787 175.980 176.600 0.278 0.000 0.967 14 K CA -0.239 56.253 56.287 0.341 0.000 0.946 14 K CB 2.128 34.737 32.500 0.182 0.000 1.164 14 K HN 0.848 nan 8.250 nan 0.000 0.459 15 G N 0.973 109.957 108.800 0.307 0.000 3.262 15 G HA2 0.153 4.117 3.960 0.007 0.000 0.229 15 G HA3 0.153 4.117 3.960 0.007 0.000 0.229 15 G C 0.047 174.950 174.900 0.005 0.000 1.280 15 G CA -0.762 44.410 45.100 0.120 0.000 0.951 15 G HN 0.502 nan 8.290 nan 0.000 0.589 16 K N -0.830 119.437 120.400 -0.221 0.000 2.616 16 K HA 0.148 4.472 4.320 0.007 0.000 0.192 16 K C -0.087 176.222 176.600 -0.486 0.000 1.031 16 K CA 1.003 57.047 56.287 -0.406 0.000 1.004 16 K CB -0.186 31.951 32.500 -0.606 0.000 0.810 16 K HN 0.186 nan 8.250 nan 0.000 0.497 17 F N 0.829 120.865 119.950 0.142 0.000 2.791 17 F HA 0.350 4.881 4.527 0.007 0.000 0.316 17 F C 1.016 176.900 175.800 0.139 0.000 1.134 17 F CA -0.313 57.773 58.000 0.143 0.000 1.222 17 F CB 0.862 39.997 39.000 0.225 0.000 1.034 17 F HN 0.291 nan 8.300 nan 0.000 0.516 18 G N 0.496 109.442 108.800 0.243 0.000 2.615 18 G HA2 -0.269 3.695 3.960 0.007 0.000 0.218 18 G HA3 -0.269 3.695 3.960 0.007 0.000 0.218 18 G C -0.542 174.520 174.900 0.270 0.000 1.339 18 G CA -0.560 44.672 45.100 0.220 0.000 0.884 18 G HN 0.536 nan 8.290 nan 0.000 0.559 19 H N 2.025 121.188 119.070 0.154 0.000 2.914 19 H HA 0.412 4.972 4.556 0.006 0.000 0.264 19 H C 0.013 175.472 175.328 0.217 0.000 1.433 19 H CA -0.047 56.104 56.048 0.171 0.000 1.342 19 H CB -0.223 29.641 29.762 0.171 0.000 1.582 19 H HN 0.440 nan 8.280 nan 0.000 0.525 20 E N 5.273 125.427 120.200 -0.076 0.000 2.229 20 E HA 0.207 4.561 4.350 0.007 0.000 0.283 20 E C -0.921 175.483 176.600 -0.327 0.000 1.030 20 E CA -0.369 55.871 56.400 -0.265 0.000 0.836 20 E CB 0.940 30.454 29.700 -0.311 0.000 1.068 20 E HN 0.478 nan 8.360 nan 0.000 0.401 21 F N 1.225 120.896 119.950 -0.464 0.000 2.693 21 F HA 0.517 5.048 4.527 0.006 0.000 0.309 21 F C -2.083 173.513 175.800 -0.340 0.000 1.129 21 F CA -1.374 56.341 58.000 -0.475 0.000 0.948 21 F CB 1.213 39.903 39.000 -0.518 0.000 1.315 21 F HN 0.241 nan 8.300 nan 0.000 0.447 22 L N 2.549 123.628 121.223 -0.240 0.000 2.381 22 L HA 0.660 5.004 4.340 0.007 0.000 0.274 22 L C -1.594 175.252 176.870 -0.040 0.000 0.988 22 L CA -0.080 54.665 54.840 -0.157 0.000 0.824 22 L CB 1.705 43.782 42.059 0.030 0.000 1.263 22 L HN 1.069 nan 8.230 nan 0.000 0.410 23 E N 5.099 125.311 120.200 0.021 0.000 2.335 23 E HA 0.511 4.865 4.350 0.007 0.000 0.280 23 E C -2.111 174.550 176.600 0.101 0.000 0.918 23 E CA -0.531 55.898 56.400 0.048 0.000 0.765 23 E CB 2.116 31.983 29.700 0.277 0.000 1.218 23 E HN 0.456 nan 8.360 nan 0.000 0.425 24 F N 1.090 121.119 119.950 0.132 0.000 2.588 24 F HA 0.653 5.184 4.527 0.006 0.000 0.310 24 F C -0.936 174.864 175.800 -0.000 0.000 1.082 24 F CA -0.952 57.083 58.000 0.058 0.000 0.929 24 F CB 1.586 40.636 39.000 0.083 0.000 1.254 24 F HN 0.344 nan 8.300 nan 0.000 0.455 25 E N 2.196 122.447 120.200 0.086 0.000 2.248 25 E HA 0.522 4.876 4.350 0.007 0.000 0.267 25 E C -2.235 174.284 176.600 -0.136 0.000 0.877 25 E CA -0.839 55.548 56.400 -0.022 0.000 0.759 25 E CB 1.780 31.493 29.700 0.021 0.000 1.182 25 E HN 0.662 nan 8.360 nan 0.000 0.418 26 F N 3.478 123.396 119.950 -0.053 0.000 2.359 26 F HA 0.405 4.936 4.527 0.006 0.000 0.370 26 F C 0.549 176.354 175.800 0.008 0.000 1.077 26 F CA -0.644 57.364 58.000 0.014 0.000 1.136 26 F CB 0.981 40.034 39.000 0.088 0.000 1.387 26 F HN 0.265 nan 8.300 nan 0.000 0.468 27 R N 4.002 124.648 120.500 0.244 0.000 2.738 27 R HA 0.109 4.453 4.340 0.007 0.000 0.268 27 R C -1.332 175.146 176.300 0.298 0.000 1.062 27 R CA -1.156 55.131 56.100 0.311 0.000 1.158 27 R CB 0.225 30.650 30.300 0.207 0.000 1.046 27 R HN 0.264 nan 8.270 nan 0.000 0.493 28 P HA -0.192 nan 4.420 nan 0.000 0.218 28 P C 0.282 177.706 177.300 0.205 0.000 1.149 28 P CA 1.430 64.677 63.100 0.244 0.000 0.817 28 P CB 0.014 31.823 31.700 0.180 0.000 0.785 29 D N -0.732 119.782 120.400 0.190 0.000 2.338 29 D HA 0.020 4.664 4.640 0.007 0.000 0.239 29 D C 1.319 177.763 176.300 0.241 0.000 1.095 29 D CA 0.608 54.723 54.000 0.192 0.000 0.888 29 D CB -1.132 39.790 40.800 0.203 0.000 0.899 29 D HN 0.285 nan 8.370 nan 0.000 0.525 30 G N 0.857 109.794 108.800 0.227 0.000 2.143 30 G HA2 -0.338 3.626 3.960 0.007 0.000 0.249 30 G HA3 -0.338 3.626 3.960 0.007 0.000 0.249 30 G C 0.153 175.144 174.900 0.151 0.000 0.981 30 G CA 0.245 45.485 45.100 0.232 0.000 0.665 30 G HN 0.605 nan 8.290 nan 0.000 0.528 31 K N 0.327 120.731 120.400 0.008 0.000 2.285 31 K HA 0.568 4.892 4.320 0.007 0.000 0.286 31 K C -0.007 176.477 176.600 -0.192 0.000 1.072 31 K CA -0.901 55.163 56.287 -0.371 0.000 0.913 31 K CB 0.350 32.555 32.500 -0.492 0.000 1.067 31 K HN 0.145 nan 8.250 nan 0.000 0.479 32 L N 5.704 126.787 121.223 -0.234 0.000 2.264 32 L HA 0.361 4.705 4.340 0.007 0.000 0.289 32 L C -0.912 175.847 176.870 -0.184 0.000 1.044 32 L CA -0.003 54.654 54.840 -0.306 0.000 0.807 32 L CB 0.771 42.628 42.059 -0.337 0.000 1.192 32 L HN 0.616 nan 8.230 nan 0.000 0.425 33 R N 5.323 125.741 120.500 -0.137 0.000 2.393 33 R HA 0.400 4.744 4.340 0.007 0.000 0.315 33 R C -1.627 174.725 176.300 0.087 0.000 0.952 33 R CA -0.660 55.435 56.100 -0.010 0.000 0.842 33 R CB 1.793 32.093 30.300 0.001 0.000 1.163 33 R HN 0.646 nan 8.270 nan 0.000 0.450 34 Y N 1.369 121.658 120.300 -0.018 0.000 2.446 34 Y HA 0.712 5.266 4.550 0.006 0.000 0.345 34 Y C -1.491 174.419 175.900 0.018 0.000 0.984 34 Y CA -0.793 57.333 58.100 0.042 0.000 1.058 34 Y CB 2.044 40.513 38.460 0.015 0.000 1.220 34 Y HN 0.706 nan 8.280 nan 0.000 0.455 35 A N 5.328 127.737 122.820 -0.686 0.000 2.480 35 A HA 0.363 4.688 4.320 0.007 0.000 0.289 35 A C -2.066 175.043 177.584 -0.791 0.000 1.044 35 A CA -0.847 50.807 52.037 -0.638 0.000 0.761 35 A CB 1.038 19.913 19.000 -0.208 0.000 1.289 35 A HN 0.744 nan 8.150 nan 0.000 0.401 36 N N 2.219 120.455 118.700 -0.774 0.000 2.479 36 N HA 0.320 5.064 4.740 0.007 0.000 0.261 36 N C -1.257 173.909 175.510 -0.574 0.000 0.979 36 N CA -0.164 52.516 53.050 -0.618 0.000 0.930 36 N CB 1.380 39.656 38.487 -0.353 0.000 1.172 36 N HN 0.781 nan 8.380 nan 0.000 0.499 37 N N 1.402 119.588 118.700 -0.857 0.000 2.314 37 N HA 0.556 5.300 4.740 0.007 0.000 0.304 37 N C -1.810 173.433 175.510 -0.444 0.000 1.073 37 N CA -0.312 52.347 53.050 -0.653 0.000 0.822 37 N CB 1.413 39.403 38.487 -0.829 0.000 1.280 37 N HN 0.373 nan 8.380 nan 0.000 0.489 38 S N 1.749 117.323 115.700 -0.211 0.000 2.580 38 S HA 0.333 4.807 4.470 0.007 0.000 0.281 38 S C -1.322 173.285 174.600 0.013 0.000 1.129 38 S CA -0.719 57.433 58.200 -0.080 0.000 0.862 38 S CB 0.555 63.701 63.200 -0.090 0.000 1.090 38 S HN 0.704 nan 8.310 nan 0.000 0.451 39 N N 1.243 120.005 118.700 0.104 0.000 2.200 39 N HA 0.222 4.966 4.740 0.007 0.000 0.224 39 N C -0.800 174.801 175.510 0.152 0.000 1.179 39 N CA -0.330 52.790 53.050 0.117 0.000 0.877 39 N CB 0.314 38.883 38.487 0.136 0.000 1.072 39 N HN 0.614 nan 8.380 nan 0.000 0.519 40 Y N 2.785 123.066 120.300 -0.031 0.000 2.881 40 Y HA -0.170 4.384 4.550 0.007 0.000 0.335 40 Y C 0.490 176.296 175.900 -0.158 0.000 1.263 40 Y CA 0.153 58.097 58.100 -0.259 0.000 1.572 40 Y CB 0.227 38.405 38.460 -0.469 0.000 1.237 40 Y HN 0.089 nan 8.280 nan 0.000 0.568 41 K N 5.203 125.243 120.400 -0.600 0.000 3.078 41 K HA -0.418 3.906 4.320 0.007 0.000 0.261 41 K C -0.001 176.530 176.600 -0.115 0.000 0.947 41 K CA 0.954 57.011 56.287 -0.383 0.000 0.702 41 K CB -1.342 30.850 32.500 -0.513 0.000 1.318 41 K HN 0.973 nan 8.250 nan 0.000 0.473 42 N N -0.558 118.120 118.700 -0.035 0.000 2.800 42 N HA -0.182 4.562 4.740 0.007 0.000 0.250 42 N C 0.035 175.555 175.510 0.017 0.000 1.078 42 N CA 1.467 54.521 53.050 0.007 0.000 0.804 42 N CB -0.684 37.802 38.487 -0.003 0.000 1.135 42 N HN 0.551 nan 8.380 nan 0.000 0.565 43 D N 0.555 120.974 120.400 0.032 0.000 2.354 43 D HA 0.270 4.915 4.640 0.007 0.000 0.238 43 D C 0.668 176.975 176.300 0.011 0.000 1.250 43 D CA 0.236 54.253 54.000 0.028 0.000 0.911 43 D CB 1.217 42.047 40.800 0.050 0.000 1.163 43 D HN 0.073 nan 8.370 nan 0.000 0.456 44 V N -0.749 119.159 119.914 -0.010 0.000 3.113 44 V HA 0.547 4.671 4.120 0.007 0.000 0.316 44 V C 0.014 176.074 176.094 -0.057 0.000 1.125 44 V CA -1.169 61.119 62.300 -0.021 0.000 1.026 44 V CB 1.587 33.402 31.823 -0.013 0.000 1.080 44 V HN 0.559 nan 8.190 nan 0.000 0.444 45 M N 2.296 121.859 119.600 -0.060 0.000 2.249 45 M HA 0.460 4.944 4.480 0.007 0.000 0.340 45 M C -0.781 175.456 176.300 -0.104 0.000 1.166 45 M CA 0.699 55.935 55.300 -0.107 0.000 1.115 45 M CB -0.353 32.209 32.600 -0.063 0.000 1.606 45 M HN 0.615 nan 8.290 nan 0.000 0.448 46 I N 5.653 126.130 120.570 -0.154 0.000 2.406 46 I HA 0.467 4.641 4.170 0.007 0.000 0.290 46 I C -0.469 175.564 176.117 -0.141 0.000 0.999 46 I CA -0.644 60.586 61.300 -0.117 0.000 1.124 46 I CB 1.478 39.426 38.000 -0.087 0.000 1.289 46 I HN 0.690 nan 8.210 nan 0.000 0.441 47 R N 5.640 126.089 120.500 -0.086 0.000 2.628 47 R HA 0.628 4.972 4.340 0.007 0.000 0.288 47 R C -1.281 174.981 176.300 -0.063 0.000 0.980 47 R CA -0.965 55.096 56.100 -0.065 0.000 0.891 47 R CB 2.659 32.937 30.300 -0.038 0.000 1.188 47 R HN 0.468 nan 8.270 nan 0.000 0.450 48 K N 2.218 122.615 120.400 -0.007 0.000 2.507 48 K HA 0.328 4.652 4.320 0.007 0.000 0.251 48 K C -1.008 175.612 176.600 0.034 0.000 0.943 48 K CA -0.703 55.460 56.287 -0.207 0.000 0.794 48 K CB 2.784 34.876 32.500 -0.680 0.000 1.188 48 K HN 0.494 nan 8.250 nan 0.000 0.428 49 E N 1.063 121.355 120.200 0.153 0.000 2.320 49 E HA 0.836 5.190 4.350 0.007 0.000 0.264 49 E C -1.144 175.625 176.600 0.281 0.000 0.923 49 E CA -1.289 55.205 56.400 0.157 0.000 0.796 49 E CB 2.332 32.083 29.700 0.085 0.000 1.262 49 E HN 0.619 nan 8.360 nan 0.000 0.428 50 A N 0.917 123.783 122.820 0.077 0.000 2.549 50 A HA 0.473 4.797 4.320 0.007 0.000 0.291 50 A C -2.245 175.273 177.584 -0.111 0.000 1.034 50 A CA -0.765 51.318 52.037 0.077 0.000 0.655 50 A CB 0.658 19.672 19.000 0.022 0.000 1.299 50 A HN 0.544 nan 8.150 nan 0.000 0.427 51 Y N 0.730 121.042 120.300 0.021 0.000 2.356 51 Y HA 0.477 5.030 4.550 0.006 0.000 0.334 51 Y C 0.771 176.687 175.900 0.028 0.000 0.958 51 Y CA -0.432 57.694 58.100 0.044 0.000 1.196 51 Y CB 1.821 40.312 38.460 0.051 0.000 1.137 51 Y HN 0.773 nan 8.280 nan 0.000 0.485 52 V N 0.531 120.545 119.914 0.166 0.000 2.953 52 V HA 0.309 4.433 4.120 0.007 0.000 0.304 52 V C 0.385 176.587 176.094 0.180 0.000 1.073 52 V CA -0.735 61.656 62.300 0.152 0.000 1.064 52 V CB 1.071 33.005 31.823 0.185 0.000 1.047 52 V HN 0.773 nan 8.190 nan 0.000 0.478 53 H N 2.416 121.521 119.070 0.058 0.000 2.607 53 H HA 0.180 4.741 4.556 0.008 0.000 0.367 53 H C 1.294 176.643 175.328 0.035 0.000 1.181 53 H CA 0.488 56.562 56.048 0.044 0.000 1.402 53 H CB 1.515 31.287 29.762 0.016 0.000 1.474 53 H HN 0.961 nan 8.280 nan 0.000 0.596 54 K N 0.853 120.994 120.400 -0.432 0.000 2.063 54 K HA -0.172 4.152 4.320 0.007 0.000 0.208 54 K C 1.793 178.395 176.600 0.004 0.000 1.048 54 K CA 2.000 58.166 56.287 -0.203 0.000 0.928 54 K CB -0.281 32.042 32.500 -0.295 0.000 0.713 54 K HN 0.481 nan 8.250 nan 0.000 0.442 55 S N 0.530 116.396 115.700 0.276 0.000 2.469 55 S HA -0.080 4.394 4.470 0.007 0.000 0.238 55 S C 1.935 176.567 174.600 0.054 0.000 0.998 55 S CA 1.036 59.340 58.200 0.174 0.000 0.957 55 S CB -0.391 62.926 63.200 0.194 0.000 0.764 55 S HN 0.195 nan 8.310 nan 0.000 0.514 56 V N 1.671 121.625 119.914 0.067 0.000 2.331 56 V HA -0.032 4.092 4.120 0.007 0.000 0.242 56 V C 2.709 178.733 176.094 -0.116 0.000 1.034 56 V CA 1.485 63.777 62.300 -0.014 0.000 1.027 56 V CB -0.601 31.247 31.823 0.042 0.000 0.667 56 V HN 0.416 nan 8.190 nan 0.000 0.457 57 M N -0.330 119.209 119.600 -0.102 0.000 2.106 57 M HA -0.168 4.316 4.480 0.007 0.000 0.259 57 M C 2.262 178.364 176.300 -0.329 0.000 1.068 57 M CA 1.701 56.874 55.300 -0.211 0.000 1.100 57 M CB -1.181 31.365 32.600 -0.090 0.000 1.351 57 M HN 0.374 nan 8.290 nan 0.000 0.404 58 E N 0.182 120.258 120.200 -0.207 0.000 2.038 58 E HA -0.239 4.115 4.350 0.007 0.000 0.195 58 E C 1.880 178.354 176.600 -0.210 0.000 1.000 58 E CA 1.622 57.903 56.400 -0.199 0.000 0.803 58 E CB -0.524 29.117 29.700 -0.100 0.000 0.750 58 E HN 0.498 nan 8.360 nan 0.000 0.448 59 E N 1.033 121.136 120.200 -0.162 0.000 2.153 59 E HA -0.149 4.205 4.350 0.007 0.000 0.194 59 E C 2.008 178.492 176.600 -0.194 0.000 0.988 59 E CA 0.481 56.794 56.400 -0.145 0.000 0.811 59 E CB -0.328 29.307 29.700 -0.107 0.000 0.746 59 E HN 0.150 nan 8.360 nan 0.000 0.466 60 L N 0.855 121.914 121.223 -0.273 0.000 2.083 60 L HA -0.074 4.271 4.340 0.007 0.000 0.209 60 L C 2.207 178.887 176.870 -0.317 0.000 1.083 60 L CA 1.965 56.611 54.840 -0.324 0.000 0.752 60 L CB -0.535 41.227 42.059 -0.494 0.000 0.899 60 L HN 0.093 nan 8.230 nan 0.000 0.433 61 K N -0.667 119.448 120.400 -0.476 0.000 2.025 61 K HA -0.161 4.163 4.320 0.007 0.000 0.207 61 K C 2.296 178.781 176.600 -0.191 0.000 1.049 61 K CA 1.163 57.171 56.287 -0.466 0.000 0.933 61 K CB -0.089 32.047 32.500 -0.607 0.000 0.714 61 K HN 0.286 nan 8.250 nan 0.000 0.438 62 R N 0.519 120.920 120.500 -0.164 0.000 2.103 62 R HA -0.138 4.206 4.340 0.007 0.000 0.242 62 R C 2.369 178.632 176.300 -0.063 0.000 1.142 62 R CA 1.764 57.808 56.100 -0.092 0.000 0.960 62 R CB -0.388 29.861 30.300 -0.085 0.000 0.858 62 R HN 0.301 nan 8.270 nan 0.000 0.439 63 I N 0.596 121.120 120.570 -0.077 0.000 2.179 63 I HA -0.293 3.881 4.170 0.007 0.000 0.242 63 I C 2.190 178.302 176.117 -0.008 0.000 1.088 63 I CA 1.048 62.318 61.300 -0.050 0.000 1.357 63 I CB -0.282 37.675 38.000 -0.072 0.000 1.051 63 I HN 0.130 nan 8.210 nan 0.000 0.409 64 I N 0.619 121.197 120.570 0.014 0.000 2.208 64 I HA -0.296 3.878 4.170 0.007 0.000 0.245 64 I C 2.184 178.350 176.117 0.083 0.000 1.097 64 I CA 1.695 63.046 61.300 0.086 0.000 1.363 64 I CB -1.353 36.754 38.000 0.179 0.000 1.051 64 I HN 0.291 nan 8.210 nan 0.000 0.413 65 D N 1.235 121.665 120.400 0.049 0.000 2.077 65 D HA -0.174 4.470 4.640 0.007 0.000 0.193 65 D C 1.653 177.979 176.300 0.043 0.000 0.989 65 D CA 1.350 55.379 54.000 0.048 0.000 0.831 65 D CB -0.390 40.422 40.800 0.020 0.000 0.979 65 D HN 0.295 nan 8.370 nan 0.000 0.449 66 D N 0.363 120.775 120.400 0.020 0.000 2.322 66 D HA -0.131 4.514 4.640 0.007 0.000 0.210 66 D C 2.022 178.342 176.300 0.033 0.000 0.983 66 D CA 1.039 55.050 54.000 0.018 0.000 0.902 66 D CB -0.188 40.611 40.800 -0.002 0.000 0.905 66 D HN 0.242 nan 8.370 nan 0.000 0.483 67 S N -0.118 115.610 115.700 0.048 0.000 2.470 67 S HA -0.072 4.402 4.470 0.007 0.000 0.225 67 S C 0.678 175.334 174.600 0.094 0.000 1.006 67 S CA 0.099 58.340 58.200 0.068 0.000 0.934 67 S CB -0.018 63.224 63.200 0.071 0.000 0.778 67 S HN 0.261 nan 8.310 nan 0.000 0.517 68 E N -0.063 120.196 120.200 0.098 0.000 2.389 68 E HA -0.198 4.157 4.350 0.007 0.000 0.243 68 E C 0.270 176.962 176.600 0.153 0.000 1.154 68 E CA 0.559 57.028 56.400 0.114 0.000 0.723 68 E CB -1.856 27.902 29.700 0.096 0.000 1.261 68 E HN 0.606 nan 8.360 nan 0.000 0.390 69 I N 0.218 120.895 120.570 0.178 0.000 2.761 69 I HA -0.136 4.038 4.170 0.007 0.000 0.261 69 I C 2.359 178.672 176.117 0.325 0.000 1.198 69 I CA 1.981 63.421 61.300 0.233 0.000 1.482 69 I CB 0.039 38.167 38.000 0.213 0.000 1.100 69 I HN 0.338 nan 8.210 nan 0.000 0.445 70 T N -2.242 112.467 114.554 0.258 0.000 3.007 70 T HA -0.110 4.244 4.350 0.007 0.000 0.270 70 T C 1.574 176.382 174.700 0.180 0.000 1.107 70 T CA 0.933 63.172 62.100 0.233 0.000 1.118 70 T CB -0.466 68.504 68.868 0.170 0.000 0.889 70 T HN 0.359 nan 8.240 nan 0.000 0.506 71 K N 0.868 121.370 120.400 0.169 0.000 2.417 71 K HA 0.194 4.518 4.320 0.007 0.000 0.196 71 K C 0.224 176.909 176.600 0.141 0.000 1.023 71 K CA 0.117 56.480 56.287 0.126 0.000 1.122 71 K CB 0.328 32.892 32.500 0.106 0.000 0.850 71 K HN 0.405 nan 8.250 nan 0.000 0.521 72 E N 0.974 121.304 120.200 0.217 0.000 2.249 72 E HA 0.279 4.633 4.350 0.007 0.000 0.263 72 E C -1.220 175.471 176.600 0.153 0.000 0.950 72 E CA -0.582 55.949 56.400 0.219 0.000 0.827 72 E CB 1.735 31.625 29.700 0.317 0.000 1.220 72 E HN -0.066 nan 8.360 nan 0.000 0.411 73 D N -0.165 120.204 120.400 -0.052 0.000 2.738 73 D HA 0.131 4.776 4.640 0.007 0.000 0.237 73 D C -0.589 175.228 176.300 -0.804 0.000 1.123 73 D CA -0.447 53.374 54.000 -0.299 0.000 0.856 73 D CB 1.146 41.811 40.800 -0.225 0.000 1.552 73 D HN 0.338 nan 8.370 nan 0.000 0.480 74 D N 2.260 122.157 120.400 -0.837 0.000 2.370 74 D HA 0.097 4.741 4.640 0.007 0.000 0.230 74 D C 1.040 177.037 176.300 -0.504 0.000 1.143 74 D CA -0.188 53.178 54.000 -1.057 0.000 0.834 74 D CB 0.294 40.833 40.800 -0.435 0.000 0.944 74 D HN 0.291 nan 8.370 nan 0.000 0.504 75 A N 1.249 123.830 122.820 -0.399 0.000 1.832 75 A HA -0.054 4.271 4.320 0.007 0.000 0.214 75 A C 2.171 179.719 177.584 -0.059 0.000 1.200 75 A CA 0.760 52.692 52.037 -0.175 0.000 0.610 75 A CB -0.794 18.123 19.000 -0.139 0.000 0.842 75 A HN 0.325 nan 8.150 nan 0.000 0.444 76 L N -0.831 120.383 121.223 -0.015 0.000 2.693 76 L HA 0.005 4.349 4.340 0.007 0.000 0.242 76 L C -0.199 176.858 176.870 0.311 0.000 1.157 76 L CA -0.602 54.312 54.840 0.124 0.000 0.929 76 L CB -0.531 41.608 42.059 0.133 0.000 1.103 76 L HN 0.418 nan 8.230 nan 0.000 0.430 77 W N 0.850 122.150 121.300 -0.001 0.000 2.376 77 W HA 0.363 5.027 4.660 0.007 0.000 0.322 77 W C -1.954 174.561 176.519 -0.006 0.000 1.160 77 W CA -3.410 53.928 57.345 -0.012 0.000 1.218 77 W CB -0.254 29.183 29.460 -0.038 0.000 1.205 77 W HN -0.243 nan 8.180 nan 0.000 0.559 78 P HA -0.027 nan 4.420 nan 0.000 0.262 78 P C -2.130 175.241 177.300 0.119 0.000 1.182 78 P CA -0.269 62.895 63.100 0.107 0.000 0.761 78 P CB 0.070 31.802 31.700 0.052 0.000 0.795 79 P HA 0.221 nan 4.420 nan 0.000 0.277 79 P C -2.630 174.718 177.300 0.079 0.000 1.240 79 P CA -2.134 61.016 63.100 0.083 0.000 0.798 79 P CB -0.189 31.545 31.700 0.057 0.000 0.979 80 P HA -0.007 nan 4.420 nan 0.000 0.261 80 P C -0.366 176.977 177.300 0.070 0.000 1.183 80 P CA 0.947 64.101 63.100 0.090 0.000 0.761 80 P CB 0.101 31.855 31.700 0.090 0.000 0.785 81 D N 1.571 122.015 120.400 0.073 0.000 2.723 81 D HA 0.357 5.001 4.640 0.007 0.000 0.247 81 D C 1.101 177.439 176.300 0.064 0.000 1.134 81 D CA -0.667 53.368 54.000 0.057 0.000 1.099 81 D CB 0.294 41.122 40.800 0.047 0.000 1.287 81 D HN -0.089 nan 8.370 nan 0.000 0.634 82 R N -0.291 120.237 120.500 0.048 0.000 2.081 82 R HA -0.048 4.296 4.340 0.007 0.000 0.235 82 R C 1.759 178.092 176.300 0.055 0.000 1.131 82 R CA 1.537 57.666 56.100 0.048 0.000 0.960 82 R CB -1.156 29.159 30.300 0.026 0.000 0.856 82 R HN 0.386 nan 8.270 nan 0.000 0.436 83 V N -0.783 119.156 119.914 0.041 0.000 2.278 83 V HA -0.041 4.083 4.120 0.007 0.000 0.251 83 V C 1.375 177.517 176.094 0.081 0.000 1.062 83 V CA 1.998 64.314 62.300 0.027 0.000 1.038 83 V CB -0.805 31.035 31.823 0.029 0.000 0.646 83 V HN 0.692 nan 8.190 nan 0.000 0.447 84 G N -1.607 107.269 108.800 0.127 0.000 2.322 84 G HA2 0.501 4.465 3.960 0.007 0.000 0.295 84 G HA3 0.501 4.465 3.960 0.007 0.000 0.295 84 G C -1.417 173.589 174.900 0.177 0.000 1.369 84 G CA -0.600 44.618 45.100 0.196 0.000 0.821 84 G HN 0.250 nan 8.290 nan 0.000 0.536 85 R N -0.025 120.604 120.500 0.215 0.000 2.628 85 R HA 0.631 4.975 4.340 0.007 0.000 0.288 85 R C -1.158 175.291 176.300 0.247 0.000 0.980 85 R CA -0.594 55.644 56.100 0.229 0.000 0.891 85 R CB 1.850 32.301 30.300 0.251 0.000 1.188 85 R HN 0.554 nan 8.270 nan 0.000 0.450 86 Q N 2.046 121.987 119.800 0.235 0.000 2.342 86 Q HA 0.346 4.690 4.340 0.007 0.000 0.267 86 Q C -1.253 174.914 176.000 0.277 0.000 1.038 86 Q CA -0.727 55.215 55.803 0.233 0.000 0.832 86 Q CB 2.692 31.643 28.738 0.355 0.000 1.323 86 Q HN 0.547 nan 8.270 nan 0.000 0.448 87 E N 1.774 122.102 120.200 0.213 0.000 2.314 87 E HA 0.535 4.889 4.350 0.007 0.000 0.272 87 E C -1.741 175.021 176.600 0.269 0.000 0.884 87 E CA -0.821 55.715 56.400 0.226 0.000 0.753 87 E CB 2.259 32.033 29.700 0.124 0.000 1.213 87 E HN 0.205 nan 8.360 nan 0.000 0.432 88 L N 2.157 123.623 121.223 0.405 0.000 2.568 88 L HA 0.305 4.649 4.340 0.007 0.000 0.262 88 L C -1.408 175.708 176.870 0.410 0.000 0.980 88 L CA -0.028 55.099 54.840 0.478 0.000 0.882 88 L CB 1.497 44.004 42.059 0.746 0.000 1.198 88 L HN 0.470 nan 8.230 nan 0.000 0.425 89 E N 5.560 125.922 120.200 0.270 0.000 2.134 89 E HA 0.559 4.913 4.350 0.007 0.000 0.278 89 E C -1.034 175.677 176.600 0.185 0.000 0.959 89 E CA -0.380 56.172 56.400 0.254 0.000 0.783 89 E CB 1.783 31.659 29.700 0.292 0.000 1.095 89 E HN 0.523 nan 8.360 nan 0.000 0.399 90 I N 2.780 123.468 120.570 0.197 0.000 2.498 90 I HA 0.237 4.411 4.170 0.007 0.000 0.290 90 I C -0.506 175.642 176.117 0.051 0.000 1.032 90 I CA -0.873 60.477 61.300 0.082 0.000 1.073 90 I CB 2.163 40.270 38.000 0.178 0.000 1.251 90 I HN 0.216 nan 8.210 nan 0.000 0.426 91 V N 7.185 127.035 119.914 -0.106 0.000 2.361 91 V HA 0.345 4.469 4.120 0.007 0.000 0.252 91 V C -0.046 176.022 176.094 -0.044 0.000 0.986 91 V CA -0.284 61.964 62.300 -0.086 0.000 1.033 91 V CB 0.860 32.574 31.823 -0.183 0.000 1.282 91 V HN 0.547 nan 8.190 nan 0.000 0.514 92 I N 2.130 122.768 120.570 0.113 0.000 2.428 92 I HA 0.711 4.885 4.170 0.007 0.000 0.296 92 I C 1.407 177.653 176.117 0.215 0.000 0.985 92 I CA 1.006 62.498 61.300 0.320 0.000 1.260 92 I CB 1.375 39.616 38.000 0.403 0.000 1.389 92 I HN 0.635 nan 8.210 nan 0.000 0.484 93 G N 6.586 115.514 108.800 0.214 0.000 2.672 93 G HA2 -0.345 3.619 3.960 0.007 0.000 0.332 93 G HA3 -0.345 3.619 3.960 0.007 0.000 0.332 93 G C 0.314 175.279 174.900 0.108 0.000 1.213 93 G CA 0.769 45.949 45.100 0.133 0.000 0.980 93 G HN 0.738 nan 8.290 nan 0.000 0.548 94 D N 2.449 122.904 120.400 0.092 0.000 2.696 94 D HA 0.291 4.935 4.640 0.007 0.000 0.269 94 D C -0.025 176.325 176.300 0.082 0.000 1.319 94 D CA 0.170 54.216 54.000 0.077 0.000 0.826 94 D CB 0.555 41.390 40.800 0.058 0.000 1.086 94 D HN 0.624 nan 8.370 nan 0.000 0.481 95 E N 0.577 120.839 120.200 0.103 0.000 2.216 95 E HA 0.168 4.522 4.350 0.007 0.000 0.260 95 E C -0.691 176.000 176.600 0.152 0.000 0.880 95 E CA -0.455 56.010 56.400 0.109 0.000 0.765 95 E CB 2.024 31.787 29.700 0.105 0.000 1.174 95 E HN 0.175 nan 8.360 nan 0.000 0.417 96 H N 5.146 124.225 119.070 0.014 0.000 2.410 96 H HA 0.279 4.839 4.556 0.007 0.000 0.232 96 H C -0.188 175.126 175.328 -0.022 0.000 1.535 96 H CA -0.769 55.284 56.048 0.007 0.000 1.310 96 H CB 0.051 29.806 29.762 -0.010 0.000 1.518 96 H HN 0.521 nan 8.280 nan 0.000 0.545 97 I N 0.387 121.059 120.570 0.170 0.000 2.396 97 I HA 0.478 4.652 4.170 0.007 0.000 0.292 97 I C -0.700 175.411 176.117 -0.009 0.000 0.999 97 I CA -0.376 60.917 61.300 -0.012 0.000 1.310 97 I CB 1.795 39.768 38.000 -0.045 0.000 1.404 97 I HN 0.195 nan 8.210 nan 0.000 0.496 98 S N 4.511 120.076 115.700 -0.224 0.000 2.638 98 S HA 0.802 5.276 4.470 0.007 0.000 0.302 98 S C -0.939 173.387 174.600 -0.457 0.000 1.096 98 S CA -0.409 57.714 58.200 -0.128 0.000 0.953 98 S CB 1.610 64.777 63.200 -0.054 0.000 1.107 98 S HN 0.544 nan 8.310 nan 0.000 0.503 99 F N 0.327 120.324 119.950 0.078 0.000 2.613 99 F HA 0.636 5.167 4.527 0.007 0.000 0.310 99 F C -0.029 175.821 175.800 0.084 0.000 1.085 99 F CA -0.366 57.657 58.000 0.038 0.000 0.945 99 F CB 2.599 41.677 39.000 0.130 0.000 1.298 99 F HN 0.416 nan 8.300 nan 0.000 0.455 100 T N 0.542 115.259 114.554 0.271 0.000 3.012 100 T HA 0.632 4.986 4.350 0.007 0.000 0.330 100 T C -1.177 173.662 174.700 0.230 0.000 1.321 100 T CA -0.893 61.333 62.100 0.211 0.000 1.067 100 T CB 2.062 70.997 68.868 0.112 0.000 1.235 100 T HN 0.814 nan 8.240 nan 0.000 0.479 101 T N 0.840 115.521 114.554 0.211 0.000 2.843 101 T HA 0.526 4.880 4.350 0.007 0.000 0.337 101 T C -0.645 174.150 174.700 0.160 0.000 1.754 101 T CA -0.281 61.932 62.100 0.188 0.000 1.052 101 T CB 0.885 69.868 68.868 0.193 0.000 1.588 101 T HN 0.947 nan 8.240 nan 0.000 0.493 102 S N 2.467 118.241 115.700 0.123 0.000 2.580 102 S HA 0.429 4.903 4.470 0.007 0.000 0.266 102 S C 0.294 174.967 174.600 0.122 0.000 1.354 102 S CA -0.506 57.762 58.200 0.114 0.000 1.008 102 S CB 0.010 63.259 63.200 0.082 0.000 0.898 102 S HN 0.811 nan 8.310 nan 0.000 0.555 103 K N 0.307 120.783 120.400 0.125 0.000 2.440 103 K HA 0.177 4.501 4.320 0.007 0.000 0.270 103 K C -0.442 176.220 176.600 0.104 0.000 0.980 103 K CA 0.346 56.713 56.287 0.133 0.000 0.953 103 K CB 0.069 32.643 32.500 0.123 0.000 0.925 103 K HN 0.529 nan 8.250 nan 0.000 0.497 104 I N 1.876 122.523 120.570 0.129 0.000 2.339 104 I HA 0.086 4.261 4.170 0.007 0.000 0.290 104 I C 1.322 177.499 176.117 0.100 0.000 0.994 104 I CA -0.229 61.124 61.300 0.089 0.000 1.191 104 I CB 1.708 39.795 38.000 0.145 0.000 1.343 104 I HN 0.859 nan 8.210 nan 0.000 0.458 105 G N 4.576 113.396 108.800 0.034 0.000 2.464 105 G HA2 -0.045 3.920 3.960 0.007 0.000 0.214 105 G HA3 -0.045 3.920 3.960 0.007 0.000 0.214 105 G C 0.559 175.490 174.900 0.051 0.000 1.218 105 G CA 1.064 46.187 45.100 0.039 0.000 0.794 105 G HN 0.631 nan 8.290 nan 0.000 0.542 106 S N -2.207 113.466 115.700 -0.045 0.000 2.790 106 S HA 0.426 4.900 4.470 0.007 0.000 0.292 106 S C 0.888 175.261 174.600 -0.378 0.000 1.197 106 S CA -0.491 57.654 58.200 -0.091 0.000 0.851 106 S CB 0.653 63.836 63.200 -0.028 0.000 1.217 106 S HN 0.002 nan 8.310 nan 0.000 0.526 107 L N 0.794 121.779 121.223 -0.397 0.000 2.191 107 L HA -0.022 4.322 4.340 0.007 0.000 0.212 107 L C 2.289 178.993 176.870 -0.276 0.000 1.103 107 L CA 1.101 55.661 54.840 -0.467 0.000 0.769 107 L CB -0.738 41.176 42.059 -0.241 0.000 0.908 107 L HN 0.624 nan 8.230 nan 0.000 0.438 108 I N -0.038 120.429 120.570 -0.172 0.000 2.163 108 I HA -0.353 3.821 4.170 0.007 0.000 0.243 108 I C 2.068 178.111 176.117 -0.124 0.000 1.085 108 I CA 1.515 62.748 61.300 -0.112 0.000 1.347 108 I CB -0.440 37.518 38.000 -0.069 0.000 1.044 108 I HN 0.334 nan 8.210 nan 0.000 0.408 109 D N 0.336 120.651 120.400 -0.142 0.000 2.218 109 D HA -0.123 4.521 4.640 0.007 0.000 0.204 109 D C 2.276 178.477 176.300 -0.165 0.000 0.976 109 D CA 1.121 55.045 54.000 -0.126 0.000 0.853 109 D CB -0.046 40.687 40.800 -0.110 0.000 0.939 109 D HN 0.240 nan 8.370 nan 0.000 0.481 110 V N 1.825 121.590 119.914 -0.247 0.000 2.488 110 V HA -0.131 3.993 4.120 0.007 0.000 0.246 110 V C 1.732 177.728 176.094 -0.164 0.000 1.046 110 V CA 1.097 63.239 62.300 -0.263 0.000 1.053 110 V CB -0.296 31.285 31.823 -0.402 0.000 0.679 110 V HN 0.138 nan 8.190 nan 0.000 0.458 111 N N 0.135 118.755 118.700 -0.133 0.000 2.515 111 N HA -0.061 4.683 4.740 0.007 0.000 0.185 111 N C 1.494 176.974 175.510 -0.050 0.000 1.109 111 N CA 0.567 53.572 53.050 -0.075 0.000 0.903 111 N CB 0.061 38.512 38.487 -0.060 0.000 0.969 111 N HN 0.607 nan 8.380 nan 0.000 0.450 112 Q N -0.022 119.743 119.800 -0.058 0.000 2.247 112 Q HA 0.119 4.463 4.340 0.007 0.000 0.211 112 Q C 0.285 176.269 176.000 -0.027 0.000 0.861 112 Q CA -0.224 55.558 55.803 -0.035 0.000 0.949 112 Q CB 0.606 29.323 28.738 -0.035 0.000 1.115 112 Q HN 0.214 nan 8.270 nan 0.000 0.507 113 S N -0.054 115.622 115.700 -0.041 0.000 2.600 113 S HA 0.142 4.616 4.470 0.007 0.000 0.265 113 S C 0.902 175.516 174.600 0.023 0.000 1.325 113 S CA -0.497 57.688 58.200 -0.024 0.000 1.002 113 S CB 1.267 64.420 63.200 -0.078 0.000 0.921 113 S HN 0.093 nan 8.310 nan 0.000 0.554 114 K N 0.085 120.523 120.400 0.063 0.000 2.148 114 K HA -0.052 4.272 4.320 0.007 0.000 0.204 114 K C 0.104 176.771 176.600 0.111 0.000 1.050 114 K CA 1.466 57.804 56.287 0.085 0.000 0.942 114 K CB -0.165 32.398 32.500 0.105 0.000 0.724 114 K HN 0.737 nan 8.250 nan 0.000 0.446 115 D N -0.120 120.380 120.400 0.167 0.000 2.502 115 D HA 0.102 4.746 4.640 0.007 0.000 0.301 115 D C -1.980 174.409 176.300 0.148 0.000 1.202 115 D CA -2.394 51.730 54.000 0.207 0.000 0.878 115 D CB 1.075 42.093 40.800 0.364 0.000 1.062 115 D HN -0.153 nan 8.370 nan 0.000 0.499 116 P HA -0.149 nan 4.420 nan 0.000 0.215 116 P C 1.096 178.420 177.300 0.039 0.000 1.157 116 P CA 1.003 64.105 63.100 0.003 0.000 0.863 116 P CB 0.609 32.304 31.700 -0.008 0.000 0.787 117 E N -0.255 119.994 120.200 0.081 0.000 2.130 117 E HA -0.141 4.213 4.350 0.007 0.000 0.196 117 E C 2.344 179.034 176.600 0.149 0.000 0.998 117 E CA 1.501 57.963 56.400 0.103 0.000 0.806 117 E CB -0.793 28.970 29.700 0.104 0.000 0.738 117 E HN 0.327 nan 8.360 nan 0.000 0.459 118 G N 0.602 109.531 108.800 0.215 0.000 2.396 118 G HA2 -0.171 3.793 3.960 0.007 0.000 0.214 118 G HA3 -0.171 3.793 3.960 0.007 0.000 0.214 118 G C 1.521 176.614 174.900 0.322 0.000 1.166 118 G CA 0.061 45.369 45.100 0.348 0.000 0.793 118 G HN 0.096 nan 8.290 nan 0.000 0.533 119 L N -0.022 121.231 121.223 0.050 0.000 2.201 119 L HA -0.001 4.343 4.340 0.007 0.000 0.212 119 L C 3.173 179.998 176.870 -0.074 0.000 1.105 119 L CA 0.562 55.195 54.840 -0.345 0.000 0.775 119 L CB -0.150 41.550 42.059 -0.598 0.000 0.913 119 L HN 0.187 nan 8.230 nan 0.000 0.440 120 R N -0.936 119.565 120.500 0.002 0.000 2.073 120 R HA -0.144 4.200 4.340 0.007 0.000 0.234 120 R C 2.175 178.584 176.300 0.182 0.000 1.134 120 R CA 1.430 57.565 56.100 0.058 0.000 0.952 120 R CB -0.666 29.709 30.300 0.125 0.000 0.850 120 R HN 0.179 nan 8.270 nan 0.000 0.433 121 V N 1.071 121.107 119.914 0.203 0.000 2.282 121 V HA -0.288 3.836 4.120 0.007 0.000 0.249 121 V C 2.032 178.237 176.094 0.185 0.000 1.057 121 V CA 2.023 64.452 62.300 0.214 0.000 1.032 121 V CB -0.624 31.327 31.823 0.213 0.000 0.645 121 V HN 0.210 nan 8.190 nan 0.000 0.447 122 F N -0.136 119.816 119.950 0.004 0.000 2.075 122 F HA -0.219 4.312 4.527 0.006 0.000 0.297 122 F C 2.341 178.095 175.800 -0.076 0.000 1.113 122 F CA 1.858 59.806 58.000 -0.086 0.000 1.218 122 F CB -0.665 38.181 39.000 -0.257 0.000 0.984 122 F HN 0.210 nan 8.300 nan 0.000 0.472 123 Y N -0.088 120.098 120.300 -0.190 0.000 2.053 123 Y HA -0.358 4.196 4.550 0.007 0.000 0.277 123 Y C 2.262 177.937 175.900 -0.374 0.000 1.159 123 Y CA 2.388 60.276 58.100 -0.352 0.000 1.125 123 Y CB -1.154 37.048 38.460 -0.430 0.000 0.969 123 Y HN 0.169 nan 8.280 nan 0.000 0.492 124 Y N -0.953 119.289 120.300 -0.096 0.000 2.220 124 Y HA -0.154 4.400 4.550 0.007 0.000 0.291 124 Y C 2.321 178.092 175.900 -0.214 0.000 1.129 124 Y CA 1.235 59.228 58.100 -0.178 0.000 1.161 124 Y CB -1.166 37.273 38.460 -0.036 0.000 0.997 124 Y HN 0.263 nan 8.280 nan 0.000 0.522 125 L N -0.462 120.742 121.223 -0.032 0.000 2.081 125 L HA -0.171 4.173 4.340 0.007 0.000 0.212 125 L C 2.021 178.748 176.870 -0.237 0.000 1.080 125 L CA 1.511 56.291 54.840 -0.099 0.000 0.754 125 L CB -0.884 41.137 42.059 -0.064 0.000 0.893 125 L HN 0.046 nan 8.230 nan 0.000 0.433 126 V N -0.467 119.189 119.914 -0.430 0.000 2.427 126 V HA -0.283 3.842 4.120 0.007 0.000 0.248 126 V C 2.571 178.404 176.094 -0.434 0.000 1.051 126 V CA 1.936 63.894 62.300 -0.571 0.000 1.048 126 V CB -0.627 30.731 31.823 -0.775 0.000 0.666 126 V HN 0.571 nan 8.190 nan 0.000 0.456 127 Q N -0.401 119.183 119.800 -0.359 0.000 1.993 127 Q HA -0.227 4.117 4.340 0.007 0.000 0.202 127 Q C 2.155 178.038 176.000 -0.194 0.000 0.984 127 Q CA 1.795 57.444 55.803 -0.258 0.000 0.837 127 Q CB -0.304 28.314 28.738 -0.199 0.000 0.902 127 Q HN 0.595 nan 8.270 nan 0.000 0.423 128 D N 0.545 120.857 120.400 -0.146 0.000 2.228 128 D HA -0.155 4.489 4.640 0.007 0.000 0.203 128 D C 1.915 178.117 176.300 -0.164 0.000 0.988 128 D CA 0.952 54.878 54.000 -0.123 0.000 0.864 128 D CB 0.005 40.753 40.800 -0.086 0.000 0.928 128 D HN 0.247 nan 8.370 nan 0.000 0.469 129 L N 0.475 121.579 121.223 -0.198 0.000 2.044 129 L HA -0.110 4.234 4.340 0.007 0.000 0.205 129 L C 2.463 179.099 176.870 -0.390 0.000 1.075 129 L CA 0.944 55.661 54.840 -0.205 0.000 0.747 129 L CB -0.193 41.807 42.059 -0.097 0.000 0.903 129 L HN -0.083 nan 8.230 nan 0.000 0.435 130 K N -0.679 119.443 120.400 -0.464 0.000 2.057 130 K HA -0.222 4.102 4.320 0.007 0.000 0.207 130 K C 2.266 178.420 176.600 -0.745 0.000 1.049 130 K CA 1.570 57.346 56.287 -0.852 0.000 0.931 130 K CB -0.546 31.586 32.500 -0.613 0.000 0.714 130 K HN 0.363 nan 8.250 nan 0.000 0.440 131 C N 1.295 120.408 119.300 -0.313 0.000 2.398 131 C HA -0.168 4.296 4.460 0.007 0.000 0.276 131 C C 2.551 177.459 174.990 -0.137 0.000 1.222 131 C CA 0.976 59.920 59.018 -0.123 0.000 1.746 131 C CB -0.870 26.819 27.740 -0.085 0.000 2.039 131 C HN 0.483 nan 8.230 nan 0.000 0.470 132 L N 0.725 121.833 121.223 -0.191 0.000 2.005 132 L HA -0.019 4.325 4.340 0.007 0.000 0.207 132 L C 2.545 179.320 176.870 -0.158 0.000 1.072 132 L CA 2.212 56.967 54.840 -0.141 0.000 0.744 132 L CB -0.938 41.042 42.059 -0.132 0.000 0.895 132 L HN 0.269 nan 8.230 nan 0.000 0.433 133 V N -0.108 119.609 119.914 -0.329 0.000 2.324 133 V HA -0.314 3.810 4.120 0.007 0.000 0.250 133 V C 2.440 178.389 176.094 -0.242 0.000 1.060 133 V CA 2.018 64.079 62.300 -0.398 0.000 1.042 133 V CB -0.931 30.305 31.823 -0.977 0.000 0.650 133 V HN 0.360 nan 8.190 nan 0.000 0.450 134 F N 0.667 120.488 119.950 -0.214 0.000 2.186 134 F HA -0.103 4.428 4.527 0.007 0.000 0.299 134 F C 2.677 178.403 175.800 -0.123 0.000 1.090 134 F CA 1.336 59.230 58.000 -0.177 0.000 1.307 134 F CB -1.309 37.617 39.000 -0.123 0.000 1.019 134 F HN 0.080 nan 8.300 nan 0.000 0.489 135 S N 0.210 115.962 115.700 0.087 0.000 2.402 135 S HA -0.075 4.399 4.470 0.007 0.000 0.229 135 S C 2.196 176.811 174.600 0.025 0.000 1.021 135 S CA 0.694 58.917 58.200 0.039 0.000 0.974 135 S CB -0.367 62.840 63.200 0.011 0.000 0.800 135 S HN 0.232 nan 8.310 nan 0.000 0.484 136 L N 1.018 122.247 121.223 0.010 0.000 1.961 136 L HA -0.062 4.283 4.340 0.007 0.000 0.209 136 L C 2.254 179.157 176.870 0.056 0.000 1.075 136 L CA 1.245 56.093 54.840 0.012 0.000 0.749 136 L CB -0.705 41.360 42.059 0.010 0.000 0.890 136 L HN 0.365 nan 8.230 nan 0.000 0.433 137 I N -1.897 118.702 120.570 0.048 0.000 2.850 137 I HA -0.016 4.158 4.170 0.007 0.000 0.266 137 I C 2.011 178.258 176.117 0.216 0.000 1.257 137 I CA 1.387 62.801 61.300 0.190 0.000 1.465 137 I CB -1.097 36.789 38.000 -0.190 0.000 1.091 137 I HN 0.099 nan 8.210 nan 0.000 0.467 138 G N 1.515 110.368 108.800 0.089 0.000 2.456 138 G HA2 0.007 3.971 3.960 0.007 0.000 0.213 138 G HA3 0.007 3.971 3.960 0.007 0.000 0.213 138 G C 1.495 176.437 174.900 0.070 0.000 1.215 138 G CA 0.463 45.600 45.100 0.062 0.000 0.805 138 G HN 0.438 nan 8.290 nan 0.000 0.537 139 L N -0.155 121.098 121.223 0.050 0.000 2.456 139 L HA 0.053 4.397 4.340 0.007 0.000 0.224 139 L C 2.415 179.298 176.870 0.022 0.000 1.148 139 L CA 0.640 55.497 54.840 0.027 0.000 0.825 139 L CB -0.184 41.886 42.059 0.018 0.000 0.937 139 L HN 0.276 nan 8.230 nan 0.000 0.450 140 H N -1.259 117.731 119.070 -0.133 0.000 2.547 140 H HA 0.047 4.607 4.556 0.007 0.000 0.272 140 H C 1.440 176.425 175.328 -0.573 0.000 0.971 140 H CA 1.113 56.938 56.048 -0.371 0.000 1.245 140 H CB 0.384 29.836 29.762 -0.517 0.000 1.440 140 H HN 0.161 nan 8.280 nan 0.000 0.540 141 F N -0.513 119.425 119.950 -0.018 0.000 2.619 141 F HA 0.263 4.793 4.527 0.006 0.000 0.281 141 F C 0.935 176.700 175.800 -0.058 0.000 1.065 141 F CA -0.236 57.724 58.000 -0.066 0.000 1.304 141 F CB 0.189 39.170 39.000 -0.032 0.000 1.059 141 F HN -0.203 nan 8.300 nan 0.000 0.648 142 K N 2.395 122.871 120.400 0.126 0.000 2.322 142 K HA 0.279 4.603 4.320 0.007 0.000 0.283 142 K C -0.373 176.235 176.600 0.013 0.000 1.042 142 K CA -0.143 56.176 56.287 0.053 0.000 0.958 142 K CB 0.429 32.946 32.500 0.028 0.000 0.984 142 K HN 0.078 nan 8.250 nan 0.000 0.473 143 I N 4.844 125.418 120.570 0.006 0.000 2.396 143 I HA 0.027 4.202 4.170 0.007 0.000 0.289 143 I C 0.655 176.766 176.117 -0.010 0.000 1.056 143 I CA -0.243 61.053 61.300 -0.007 0.000 1.365 143 I CB 0.899 38.895 38.000 -0.006 0.000 1.407 143 I HN 0.577 nan 8.210 nan 0.000 0.509 144 K N 8.218 128.610 120.400 -0.014 0.000 2.453 144 K HA 0.018 4.343 4.320 0.007 0.000 0.280 144 K C -1.513 175.079 176.600 -0.014 0.000 1.045 144 K CA -0.914 55.365 56.287 -0.014 0.000 1.059 144 K CB 0.784 33.275 32.500 -0.015 0.000 0.901 144 K HN 0.318 nan 8.250 nan 0.000 0.475 145 P HA -0.132 nan 4.420 nan 0.000 0.216 145 P C -0.112 177.180 177.300 -0.013 0.000 1.153 145 P CA 1.279 64.371 63.100 -0.014 0.000 0.858 145 P CB 0.238 31.928 31.700 -0.017 0.000 0.789 146 I N 0.000 120.562 120.570 -0.013 0.000 2.984 146 I HA 0.000 4.174 4.170 0.007 0.000 0.288 146 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 146 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 146 I HN 0.000 nan 8.210 nan 0.000 0.494