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 3e03_1_B DATA FIRST_RESID 4 DATA SEQUENCE TLSGKTLFIT GASRGIGLAI ALRAARDGAN VAIAAKSAVA NPKLPGTIHS DATA SEQUENCE AAAAVNAAGG QGLALKCDIR EEDQVRAAVA ATVDTFGGID ILVNNASAIW DATA SEQUENCE LRGTLDTPXK RFDLXQQVNA RGSFVCAQAC LPHLLQAPNP HILTLAPPPS DATA SEQUENCE LNPAWWGAHT GYTLAKXGXS LVTLGLAAEF GPQGVAINAL WPRTVIATDA DATA SEQUENCE INXLPGVDAA ACRRPEIXAD AAHAVLTREA AGFHGQFLID DEVLAQAGIT DATA SEQUENCE DLSGYAVDPQ RALLPDLFLE E 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 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.701 174.700 0.001 0.000 1.109 4 T CA 0.000 62.138 62.100 0.063 0.000 1.349 4 T CB 0.000 68.896 68.868 0.046 0.000 0.612 5 L N 2.634 123.874 121.223 0.029 0.000 2.685 5 L HA 0.341 4.681 4.340 0.000 0.000 0.233 5 L C 1.330 178.191 176.870 -0.014 0.000 1.173 5 L CA -0.222 54.605 54.840 -0.022 0.000 0.961 5 L CB 0.282 42.324 42.059 -0.027 0.000 1.217 5 L HN 0.607 nan 8.230 nan 0.000 0.478 6 S N 0.465 116.166 115.700 0.001 0.000 2.544 6 S HA 0.215 4.685 4.470 0.000 0.000 0.290 6 S C 1.457 176.044 174.600 -0.022 0.000 1.276 6 S CA 0.767 58.962 58.200 -0.008 0.000 1.075 6 S CB 0.327 63.529 63.200 0.004 0.000 0.849 6 S HN 0.712 nan 8.310 nan 0.000 0.494 7 G N 4.043 112.820 108.800 -0.039 0.000 2.189 7 G HA2 -0.217 3.743 3.960 0.000 0.000 0.267 7 G HA3 -0.217 3.743 3.960 0.000 0.000 0.267 7 G C 0.046 174.910 174.900 -0.061 0.000 0.975 7 G CA 0.382 45.456 45.100 -0.044 0.000 0.644 7 G HN 0.656 nan 8.290 nan 0.000 0.537 8 K N 0.854 121.212 120.400 -0.070 0.000 2.144 8 K HA 0.527 4.847 4.320 0.000 0.000 0.270 8 K C 0.053 176.575 176.600 -0.130 0.000 1.005 8 K CA -0.041 56.204 56.287 -0.070 0.000 0.932 8 K CB 1.130 33.598 32.500 -0.055 0.000 1.021 8 K HN 0.111 nan 8.250 nan 0.000 0.462 9 T N 3.409 117.898 114.554 -0.109 0.000 2.770 9 T HA 0.375 4.725 4.350 0.000 0.000 0.297 9 T C -0.143 174.525 174.700 -0.054 0.000 0.997 9 T CA -0.665 61.341 62.100 -0.157 0.000 0.949 9 T CB 0.298 69.110 68.868 -0.094 0.000 0.941 9 T HN 0.125 nan 8.240 nan 0.000 0.457 10 L N 3.551 124.733 121.223 -0.068 0.000 2.289 10 L HA 0.562 4.902 4.340 0.000 0.000 0.285 10 L C -0.427 176.489 176.870 0.076 0.000 1.049 10 L CA -0.576 54.268 54.840 0.007 0.000 0.804 10 L CB 0.720 42.761 42.059 -0.030 0.000 1.195 10 L HN 0.591 nan 8.230 nan 0.000 0.428 11 F N 4.921 124.861 119.950 -0.018 0.000 2.375 11 F HA 0.672 5.199 4.527 0.000 0.000 0.361 11 F C -0.548 175.250 175.800 -0.003 0.000 1.117 11 F CA -0.475 57.526 58.000 0.000 0.000 1.037 11 F CB 0.605 39.607 39.000 0.003 0.000 1.192 11 F HN 0.242 nan 8.300 nan 0.000 0.452 12 I N 5.723 126.138 120.570 -0.258 0.000 2.439 12 I HA 0.249 4.419 4.170 0.000 0.000 0.285 12 I C -0.258 175.731 176.117 -0.213 0.000 1.021 12 I CA -0.786 60.438 61.300 -0.126 0.000 1.091 12 I CB 2.147 40.095 38.000 -0.086 0.000 1.242 12 I HN 0.562 nan 8.210 nan 0.000 0.439 13 T N 1.243 115.750 114.554 -0.078 0.000 2.910 13 T HA 0.470 4.820 4.350 0.000 0.000 0.293 13 T C 1.110 175.784 174.700 -0.043 0.000 1.015 13 T CA 0.143 62.207 62.100 -0.060 0.000 1.094 13 T CB 1.515 70.417 68.868 0.058 0.000 0.968 13 T HN 1.075 nan 8.240 nan 0.000 0.521 14 G N 1.210 109.981 108.800 -0.049 0.000 2.198 14 G HA2 -0.090 3.870 3.960 0.000 0.000 0.260 14 G HA3 -0.090 3.870 3.960 0.000 0.000 0.260 14 G C 0.616 175.493 174.900 -0.039 0.000 1.025 14 G CA -0.007 45.075 45.100 -0.029 0.000 0.769 14 G HN 1.580 nan 8.290 nan 0.000 0.507 15 A N 0.091 122.870 122.820 -0.068 0.000 2.411 15 A HA 0.586 4.906 4.320 0.000 0.000 0.251 15 A C 2.134 179.683 177.584 -0.058 0.000 1.317 15 A CA 1.401 53.401 52.037 -0.062 0.000 0.904 15 A CB -0.346 18.605 19.000 -0.082 0.000 0.993 15 A HN 1.459 nan 8.150 nan 0.000 0.504 16 S N 0.347 116.015 115.700 -0.054 0.000 2.453 16 S HA 0.027 4.497 4.470 0.000 0.000 0.231 16 S C 0.935 175.518 174.600 -0.028 0.000 1.005 16 S CA 0.527 58.700 58.200 -0.045 0.000 0.949 16 S CB -0.234 62.940 63.200 -0.044 0.000 0.774 16 S HN 0.848 nan 8.310 nan 0.000 0.510 17 R N -1.316 119.170 120.500 -0.024 0.000 2.762 17 R HA 0.606 4.946 4.340 0.000 0.000 0.271 17 R C 0.516 176.806 176.300 -0.017 0.000 1.038 17 R CA -0.582 55.508 56.100 -0.018 0.000 0.906 17 R CB -0.156 30.136 30.300 -0.013 0.000 1.259 17 R HN 0.430 nan 8.270 nan 0.000 0.457 18 G N 0.757 109.547 108.800 -0.017 0.000 2.552 18 G HA2 -0.322 3.638 3.960 0.000 0.000 0.265 18 G HA3 -0.322 3.638 3.960 0.000 0.000 0.265 18 G C 0.708 175.595 174.900 -0.022 0.000 1.234 18 G CA 0.282 45.370 45.100 -0.020 0.000 0.944 18 G HN 0.630 nan 8.290 nan 0.000 0.568 19 I N 1.630 122.185 120.570 -0.025 0.000 2.226 19 I HA -0.083 4.087 4.170 0.000 0.000 0.245 19 I C 3.103 179.210 176.117 -0.017 0.000 1.100 19 I CA 1.998 63.282 61.300 -0.027 0.000 1.374 19 I CB -0.781 37.197 38.000 -0.035 0.000 1.057 19 I HN 0.683 nan 8.210 nan 0.000 0.413 20 G N 1.106 109.898 108.800 -0.013 0.000 2.446 20 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 20 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 20 G C 1.645 176.530 174.900 -0.024 0.000 1.168 20 G CA 0.699 45.789 45.100 -0.016 0.000 0.771 20 G HN 0.261 nan 8.290 nan 0.000 0.551 21 L N 1.442 122.650 121.223 -0.025 0.000 2.046 21 L HA 0.112 4.452 4.340 0.000 0.000 0.208 21 L C 3.044 179.904 176.870 -0.018 0.000 1.077 21 L CA 2.146 56.972 54.840 -0.024 0.000 0.747 21 L CB -0.783 41.263 42.059 -0.021 0.000 0.896 21 L HN 0.245 nan 8.230 nan 0.000 0.432 22 A N -0.313 122.498 122.820 -0.014 0.000 1.902 22 A HA -0.188 4.133 4.320 0.000 0.000 0.217 22 A C 2.278 179.859 177.584 -0.005 0.000 1.181 22 A CA 2.122 54.154 52.037 -0.009 0.000 0.623 22 A CB -0.859 18.135 19.000 -0.010 0.000 0.818 22 A HN 0.506 nan 8.150 nan 0.000 0.443 23 I N -0.246 120.320 120.570 -0.007 0.000 2.179 23 I HA -0.286 3.884 4.170 0.000 0.000 0.242 23 I C 3.007 179.122 176.117 -0.003 0.000 1.088 23 I CA 1.007 62.308 61.300 0.001 0.000 1.357 23 I CB -0.398 37.602 38.000 0.000 0.000 1.051 23 I HN 0.362 nan 8.210 nan 0.000 0.409 24 A N 1.074 123.884 122.820 -0.016 0.000 1.892 24 A HA -0.218 4.102 4.320 0.000 0.000 0.218 24 A C 2.287 179.860 177.584 -0.018 0.000 1.188 24 A CA 1.782 53.804 52.037 -0.025 0.000 0.631 24 A CB -1.006 17.972 19.000 -0.036 0.000 0.822 24 A HN 0.425 nan 8.150 nan 0.000 0.447 25 L N -1.624 119.591 121.223 -0.013 0.000 2.156 25 L HA -0.101 4.239 4.340 0.000 0.000 0.208 25 L C 2.705 179.569 176.870 -0.011 0.000 1.095 25 L CA 1.381 56.214 54.840 -0.012 0.000 0.770 25 L CB -0.412 41.641 42.059 -0.010 0.000 0.914 25 L HN 0.377 nan 8.230 nan 0.000 0.439 26 R N 1.025 121.523 120.500 -0.004 0.000 2.075 26 R HA -0.088 4.252 4.340 0.000 0.000 0.232 26 R C 2.195 178.504 176.300 0.016 0.000 1.126 26 R CA 1.670 57.764 56.100 -0.009 0.000 0.963 26 R CB -0.550 29.752 30.300 0.004 0.000 0.858 26 R HN 0.272 nan 8.270 nan 0.000 0.435 27 A N 0.232 123.075 122.820 0.037 0.000 1.898 27 A HA 0.052 4.372 4.320 0.000 0.000 0.216 27 A C 2.365 179.954 177.584 0.008 0.000 1.181 27 A CA 1.524 53.589 52.037 0.047 0.000 0.620 27 A CB -0.999 18.007 19.000 0.010 0.000 0.819 27 A HN 0.467 nan 8.150 nan 0.000 0.442 28 A N 0.083 122.895 122.820 -0.012 0.000 1.908 28 A HA -0.193 4.127 4.320 0.000 0.000 0.218 28 A C 2.185 179.760 177.584 -0.015 0.000 1.181 28 A CA 1.516 53.540 52.037 -0.021 0.000 0.627 28 A CB -0.525 18.463 19.000 -0.020 0.000 0.818 28 A HN 0.541 nan 8.150 nan 0.000 0.445 29 R N -0.453 120.038 120.500 -0.015 0.000 2.200 29 R HA -0.138 4.202 4.340 0.000 0.000 0.234 29 R C 0.772 177.064 176.300 -0.014 0.000 1.127 29 R CA 1.381 57.469 56.100 -0.020 0.000 0.989 29 R CB -0.332 29.946 30.300 -0.036 0.000 0.869 29 R HN 0.453 nan 8.270 nan 0.000 0.459 30 D N -1.105 119.297 120.400 0.002 0.000 2.347 30 D HA 0.053 4.693 4.640 0.000 0.000 0.213 30 D C 0.981 177.285 176.300 0.007 0.000 0.985 30 D CA 0.947 54.959 54.000 0.021 0.000 0.879 30 D CB 0.496 41.341 40.800 0.076 0.000 0.919 30 D HN 0.406 nan 8.370 nan 0.000 0.526 31 G N -0.002 108.793 108.800 -0.008 0.000 2.140 31 G HA2 -0.116 3.844 3.960 0.000 0.000 0.211 31 G HA3 -0.116 3.844 3.960 0.000 0.000 0.211 31 G C 0.432 175.306 174.900 -0.043 0.000 1.013 31 G CA 0.033 45.122 45.100 -0.018 0.000 0.705 31 G HN 0.551 nan 8.290 nan 0.000 0.508 32 A N -0.082 122.706 122.820 -0.054 0.000 2.386 32 A HA 0.609 4.929 4.320 0.000 0.000 0.248 32 A C 0.540 178.013 177.584 -0.184 0.000 1.082 32 A CA -0.230 51.744 52.037 -0.104 0.000 0.789 32 A CB 0.307 19.257 19.000 -0.082 0.000 1.025 32 A HN 0.399 nan 8.150 nan 0.000 0.490 33 N N 0.470 118.968 118.700 -0.336 0.000 2.458 33 N HA 0.407 5.147 4.740 0.000 0.000 0.270 33 N C -1.060 174.143 175.510 -0.511 0.000 1.102 33 N CA -0.027 52.610 53.050 -0.687 0.000 0.967 33 N CB 1.448 39.070 38.487 -1.441 0.000 1.078 33 N HN 0.291 nan 8.380 nan 0.000 0.471 34 V N 0.860 120.576 119.914 -0.329 0.000 2.483 34 V HA 0.533 4.653 4.120 0.000 0.000 0.297 34 V C -0.054 176.033 176.094 -0.010 0.000 1.027 34 V CA -1.185 61.031 62.300 -0.140 0.000 0.855 34 V CB 1.451 33.222 31.823 -0.086 0.000 0.995 34 V HN 0.714 nan 8.190 nan 0.000 0.424 35 A N 6.468 129.296 122.820 0.012 0.000 2.279 35 A HA 0.706 5.026 4.320 0.000 0.000 0.306 35 A C -0.207 177.243 177.584 -0.223 0.000 1.300 35 A CA -0.386 51.652 52.037 0.003 0.000 0.925 35 A CB -0.024 19.033 19.000 0.095 0.000 1.152 35 A HN 0.655 nan 8.150 nan 0.000 0.544 36 I N 2.961 123.424 120.570 -0.178 0.000 2.294 36 I HA 0.279 4.449 4.170 0.000 0.000 0.295 36 I C 0.709 176.660 176.117 -0.276 0.000 1.098 36 I CA 0.128 61.298 61.300 -0.217 0.000 1.277 36 I CB 0.279 38.194 38.000 -0.142 0.000 1.434 36 I HN 0.641 nan 8.210 nan 0.000 0.498 37 A N 6.239 128.821 122.820 -0.397 0.000 2.322 37 A HA 0.829 5.149 4.320 0.000 0.000 0.327 37 A C 0.110 177.587 177.584 -0.177 0.000 1.394 37 A CA -0.278 51.553 52.037 -0.343 0.000 0.921 37 A CB 0.471 19.100 19.000 -0.618 0.000 1.153 37 A HN 0.827 nan 8.150 nan 0.000 0.523 38 A N 1.457 124.206 122.820 -0.117 0.000 2.609 38 A HA 0.782 5.102 4.320 0.000 0.000 0.291 38 A C 0.602 178.157 177.584 -0.049 0.000 1.096 38 A CA 0.128 52.123 52.037 -0.071 0.000 0.684 38 A CB 0.394 19.348 19.000 -0.078 0.000 1.282 38 A HN 1.261 nan 8.150 nan 0.000 0.412 39 K N 0.014 120.399 120.400 -0.026 0.000 2.314 39 K HA 0.358 4.679 4.320 0.000 0.000 0.198 39 K C 0.735 177.328 176.600 -0.011 0.000 1.045 39 K CA 1.566 57.846 56.287 -0.011 0.000 0.988 39 K CB -0.288 32.213 32.500 0.001 0.000 0.783 39 K HN 0.771 nan 8.250 nan 0.000 0.484 40 S N 0.953 116.642 115.700 -0.019 0.000 2.414 40 S HA 0.483 4.953 4.470 0.000 0.000 0.290 40 S C 1.047 175.642 174.600 -0.009 0.000 1.160 40 S CA -0.071 58.124 58.200 -0.008 0.000 1.069 40 S CB 1.090 64.285 63.200 -0.008 0.000 1.012 40 S HN 0.612 nan 8.310 nan 0.000 0.510 41 A N 3.884 126.722 122.820 0.029 0.000 2.013 41 A HA 0.367 4.687 4.320 0.000 0.000 0.204 41 A C 0.582 178.261 177.584 0.158 0.000 1.262 41 A CA 0.155 52.254 52.037 0.103 0.000 0.800 41 A CB 0.361 19.436 19.000 0.124 0.000 0.909 41 A HN 0.552 nan 8.150 nan 0.000 0.472 42 V N 1.464 121.427 119.914 0.081 0.000 2.394 42 V HA 0.568 4.688 4.120 0.000 0.000 0.282 42 V C 0.677 176.796 176.094 0.042 0.000 1.031 42 V CA -0.749 61.585 62.300 0.057 0.000 0.881 42 V CB 0.823 32.666 31.823 0.034 0.000 0.982 42 V HN 0.497 nan 8.190 nan 0.000 0.451 43 A N 4.368 127.210 122.820 0.037 0.000 2.566 43 A HA 0.276 4.596 4.320 0.000 0.000 0.245 43 A C 0.299 177.893 177.584 0.017 0.000 1.056 43 A CA 0.396 52.449 52.037 0.026 0.000 0.757 43 A CB -0.437 18.574 19.000 0.019 0.000 0.979 43 A HN 0.918 nan 8.150 nan 0.000 0.508 44 N N 2.844 121.552 118.700 0.014 0.000 2.549 44 N HA 0.444 5.184 4.740 0.000 0.000 0.281 44 N C -2.389 173.125 175.510 0.007 0.000 1.084 44 N CA -1.864 51.192 53.050 0.010 0.000 0.862 44 N CB 1.843 40.336 38.487 0.010 0.000 1.333 44 N HN 0.099 nan 8.380 nan 0.000 0.523 45 P HA -0.115 nan 4.420 nan 0.000 0.219 45 P C 1.234 178.535 177.300 0.003 0.000 1.146 45 P CA 1.535 64.637 63.100 0.004 0.000 0.808 45 P CB 0.240 31.942 31.700 0.003 0.000 0.779 46 K N -0.604 119.798 120.400 0.004 0.000 2.152 46 K HA -0.061 4.259 4.320 0.000 0.000 0.206 46 K C 1.077 177.679 176.600 0.003 0.000 1.048 46 K CA 1.572 57.861 56.287 0.004 0.000 0.933 46 K CB -1.042 31.461 32.500 0.005 0.000 0.721 46 K HN 0.203 nan 8.250 nan 0.000 0.447 47 L N 0.113 121.338 121.223 0.003 0.000 2.564 47 L HA 0.364 4.704 4.340 0.000 0.000 0.259 47 L C -3.183 173.688 176.870 0.002 0.000 1.101 47 L CA -2.242 52.599 54.840 0.002 0.000 0.900 47 L CB 1.890 43.951 42.059 0.003 0.000 1.110 47 L HN -0.088 nan 8.230 nan 0.000 0.468 48 P HA 0.634 nan 4.420 nan 0.000 0.272 48 P C -0.196 177.105 177.300 0.002 0.000 1.240 48 P CA 0.422 63.524 63.100 0.003 0.000 0.791 48 P CB 0.809 32.510 31.700 0.002 0.000 0.978 49 G N -0.547 108.256 108.800 0.005 0.000 3.225 49 G HA2 0.268 4.228 3.960 0.000 0.000 0.686 49 G HA3 0.268 4.228 3.960 0.000 0.000 0.686 49 G C -0.479 174.423 174.900 0.003 0.000 1.105 49 G CA -0.328 44.773 45.100 0.002 0.000 0.831 49 G HN 0.806 nan 8.290 nan 0.000 0.578 50 T N -0.179 114.379 114.554 0.006 0.000 2.864 50 T HA 0.741 5.091 4.350 0.000 0.000 0.289 50 T C 2.088 176.756 174.700 -0.053 0.000 1.082 50 T CA -0.215 61.883 62.100 -0.003 0.000 1.009 50 T CB 1.444 70.347 68.868 0.058 0.000 1.234 50 T HN 1.767 nan 8.240 nan 0.000 0.526 51 I N -1.098 119.388 120.570 -0.140 0.000 2.335 51 I HA -0.165 4.005 4.170 0.000 0.000 0.251 51 I C 2.113 178.070 176.117 -0.267 0.000 1.129 51 I CA 1.301 62.455 61.300 -0.243 0.000 1.402 51 I CB -0.832 36.956 38.000 -0.353 0.000 1.069 51 I HN 0.575 nan 8.210 nan 0.000 0.424 52 H N 1.753 120.817 119.070 -0.011 0.000 2.372 52 H HA -0.033 4.523 4.556 0.000 0.000 0.301 52 H C 2.809 178.134 175.328 -0.005 0.000 1.065 52 H CA 1.828 57.873 56.048 -0.006 0.000 1.364 52 H CB -0.287 29.472 29.762 -0.005 0.000 1.406 52 H HN 0.566 nan 8.280 nan 0.000 0.521 53 S N 0.947 116.706 115.700 0.098 0.000 2.402 53 S HA -0.044 4.426 4.470 0.000 0.000 0.229 53 S C 2.406 177.018 174.600 0.020 0.000 1.021 53 S CA 0.793 59.023 58.200 0.050 0.000 0.974 53 S CB -0.309 62.913 63.200 0.035 0.000 0.800 53 S HN 0.409 nan 8.310 nan 0.000 0.484 54 A N 2.171 124.989 122.820 -0.003 0.000 1.873 54 A HA 0.392 4.712 4.320 0.000 0.000 0.215 54 A C 2.562 180.139 177.584 -0.012 0.000 1.186 54 A CA 1.563 53.589 52.037 -0.018 0.000 0.616 54 A CB -1.492 17.483 19.000 -0.043 0.000 0.823 54 A HN 0.845 nan 8.150 nan 0.000 0.442 55 A N -0.034 122.780 122.820 -0.010 0.000 1.902 55 A HA 0.140 4.460 4.320 0.000 0.000 0.217 55 A C 2.489 180.091 177.584 0.031 0.000 1.181 55 A CA 2.126 54.171 52.037 0.013 0.000 0.623 55 A CB -0.993 18.021 19.000 0.023 0.000 0.818 55 A HN 1.047 nan 8.150 nan 0.000 0.443 56 A N -0.229 122.613 122.820 0.037 0.000 1.902 56 A HA 0.169 4.489 4.320 0.000 0.000 0.217 56 A C 2.475 180.072 177.584 0.021 0.000 1.181 56 A CA 2.048 54.106 52.037 0.034 0.000 0.623 56 A CB -0.918 18.105 19.000 0.038 0.000 0.818 56 A HN 1.047 nan 8.150 nan 0.000 0.443 57 A N -0.660 122.168 122.820 0.014 0.000 1.929 57 A HA 0.083 4.403 4.320 0.000 0.000 0.216 57 A C 2.194 179.779 177.584 0.003 0.000 1.176 57 A CA 1.508 53.549 52.037 0.006 0.000 0.628 57 A CB -0.810 18.191 19.000 0.001 0.000 0.816 57 A HN 0.342 nan 8.150 nan 0.000 0.444 58 V N 1.197 121.112 119.914 0.002 0.000 2.287 58 V HA -0.302 3.818 4.120 0.000 0.000 0.248 58 V C 2.339 178.437 176.094 0.006 0.000 1.053 58 V CA 2.262 64.561 62.300 -0.001 0.000 1.027 58 V CB -0.957 30.864 31.823 -0.002 0.000 0.646 58 V HN 0.565 nan 8.190 nan 0.000 0.447 59 N N 0.601 119.312 118.700 0.018 0.000 2.120 59 N HA -0.130 4.610 4.740 0.000 0.000 0.188 59 N C 1.841 177.359 175.510 0.014 0.000 1.024 59 N CA 1.775 54.839 53.050 0.022 0.000 0.852 59 N CB -0.582 37.924 38.487 0.031 0.000 1.003 59 N HN 0.505 nan 8.380 nan 0.000 0.424 60 A N 0.573 123.399 122.820 0.010 0.000 2.015 60 A HA 0.146 4.466 4.320 0.000 0.000 0.219 60 A C 2.169 179.753 177.584 0.001 0.000 1.163 60 A CA 1.538 53.579 52.037 0.006 0.000 0.646 60 A CB -0.493 18.510 19.000 0.005 0.000 0.806 60 A HN 0.308 nan 8.150 nan 0.000 0.448 61 A N -1.953 120.866 122.820 -0.001 0.000 2.167 61 A HA 0.403 4.723 4.320 0.000 0.000 0.214 61 A C 1.680 179.260 177.584 -0.007 0.000 1.151 61 A CA 1.373 53.406 52.037 -0.006 0.000 0.735 61 A CB -0.576 18.418 19.000 -0.009 0.000 0.802 61 A HN 1.760 nan 8.150 nan 0.000 0.467 62 G N -2.873 105.925 108.800 -0.003 0.000 2.183 62 G HA2 0.124 4.084 3.960 0.000 0.000 0.168 62 G HA3 0.124 4.084 3.960 0.000 0.000 0.168 62 G C 0.537 175.434 174.900 -0.004 0.000 1.008 62 G CA 0.049 45.147 45.100 -0.003 0.000 0.677 62 G HN 1.253 nan 8.290 nan 0.000 0.498 63 G N -0.930 107.866 108.800 -0.007 0.000 2.887 63 G HA2 0.639 4.599 3.960 0.000 0.000 0.277 63 G HA3 0.639 4.599 3.960 0.000 0.000 0.277 63 G C -0.785 174.116 174.900 0.001 0.000 1.346 63 G CA -0.559 44.530 45.100 -0.018 0.000 1.058 63 G HN 0.279 nan 8.290 nan 0.000 0.535 64 Q N -0.590 119.202 119.800 -0.013 0.000 2.357 64 Q HA 0.556 4.896 4.340 0.000 0.000 0.266 64 Q C 0.126 176.196 176.000 0.117 0.000 1.021 64 Q CA -0.341 55.508 55.803 0.076 0.000 0.784 64 Q CB 1.723 30.556 28.738 0.158 0.000 1.243 64 Q HN 0.702 nan 8.270 nan 0.000 0.465 65 G N 1.448 110.331 108.800 0.138 0.000 2.367 65 G HA2 0.589 4.549 3.960 0.000 0.000 0.314 65 G HA3 0.589 4.549 3.960 0.000 0.000 0.314 65 G C -1.415 173.602 174.900 0.195 0.000 1.130 65 G CA -0.410 44.767 45.100 0.128 0.000 0.864 65 G HN 0.457 nan 8.290 nan 0.000 0.486 66 L N 2.418 123.755 121.223 0.190 0.000 2.404 66 L HA 0.752 5.092 4.340 0.000 0.000 0.272 66 L C 0.167 177.047 176.870 0.016 0.000 0.980 66 L CA -0.801 54.109 54.840 0.116 0.000 0.836 66 L CB 1.477 43.632 42.059 0.159 0.000 1.238 66 L HN 0.663 nan 8.230 nan 0.000 0.408 67 A N 6.452 129.254 122.820 -0.030 0.000 2.309 67 A HA 0.725 5.045 4.320 0.000 0.000 0.290 67 A C -0.952 176.553 177.584 -0.130 0.000 1.206 67 A CA -0.275 51.675 52.037 -0.145 0.000 0.850 67 A CB 0.023 18.845 19.000 -0.296 0.000 1.118 67 A HN 0.716 nan 8.150 nan 0.000 0.523 68 L N 2.491 123.630 121.223 -0.140 0.000 2.376 68 L HA 0.397 4.737 4.340 0.000 0.000 0.275 68 L C -0.053 176.763 176.870 -0.090 0.000 0.987 68 L CA -0.924 53.865 54.840 -0.085 0.000 0.828 68 L CB 1.931 43.960 42.059 -0.050 0.000 1.249 68 L HN 0.670 nan 8.230 nan 0.000 0.409 69 K N 2.820 123.189 120.400 -0.052 0.000 2.338 69 K HA 0.329 4.649 4.320 0.000 0.000 0.290 69 K C -1.036 175.562 176.600 -0.002 0.000 1.069 69 K CA 0.110 56.379 56.287 -0.030 0.000 0.941 69 K CB 0.531 33.035 32.500 0.006 0.000 1.023 69 K HN 0.597 nan 8.250 nan 0.000 0.477 70 C N 5.509 124.806 119.300 -0.005 0.000 2.727 70 C HA 0.356 4.816 4.460 0.000 0.000 0.369 70 C C -1.560 173.445 174.990 0.024 0.000 1.067 70 C CA -0.984 58.050 59.018 0.026 0.000 1.273 70 C CB 0.395 28.162 27.740 0.045 0.000 1.778 70 C HN 0.930 nan 8.230 nan 0.000 0.467 71 D N 4.419 124.839 120.400 0.033 0.000 2.380 71 D HA 0.218 4.858 4.640 0.000 0.000 0.230 71 D C 1.304 177.634 176.300 0.049 0.000 1.154 71 D CA -0.518 53.502 54.000 0.033 0.000 0.859 71 D CB 0.721 41.537 40.800 0.027 0.000 1.045 71 D HN 0.691 nan 8.370 nan 0.000 0.495 72 I N 1.169 121.773 120.570 0.057 0.000 3.176 72 I HA -0.040 4.130 4.170 0.000 0.000 0.275 72 I C 1.448 177.604 176.117 0.066 0.000 1.298 72 I CA 0.200 61.547 61.300 0.077 0.000 1.445 72 I CB 0.004 38.060 38.000 0.093 0.000 1.075 72 I HN 0.104 nan 8.210 nan 0.000 0.482 73 R N 1.396 121.926 120.500 0.051 0.000 2.237 73 R HA 0.086 4.426 4.340 0.000 0.000 0.219 73 R C -0.008 176.319 176.300 0.045 0.000 1.080 73 R CA 0.592 56.718 56.100 0.044 0.000 0.995 73 R CB -0.088 30.232 30.300 0.033 0.000 0.875 73 R HN 0.470 nan 8.270 nan 0.000 0.462 74 E N 0.768 120.996 120.200 0.047 0.000 2.114 74 E HA 0.014 4.364 4.350 0.000 0.000 0.266 74 E C -0.103 176.527 176.600 0.050 0.000 0.896 74 E CA -0.136 56.291 56.400 0.044 0.000 0.750 74 E CB 1.809 31.532 29.700 0.038 0.000 1.121 74 E HN 0.166 nan 8.360 nan 0.000 0.413 75 E N 3.000 123.229 120.200 0.049 0.000 2.070 75 E HA -0.267 4.083 4.350 0.000 0.000 0.197 75 E C 0.954 177.578 176.600 0.041 0.000 1.004 75 E CA 2.046 58.475 56.400 0.049 0.000 0.805 75 E CB 0.306 30.035 29.700 0.049 0.000 0.744 75 E HN 0.473 nan 8.360 nan 0.000 0.451 76 D N 0.199 120.621 120.400 0.037 0.000 2.123 76 D HA -0.252 4.388 4.640 0.000 0.000 0.196 76 D C 1.848 178.171 176.300 0.038 0.000 0.992 76 D CA 1.464 55.483 54.000 0.032 0.000 0.833 76 D CB -0.712 40.105 40.800 0.028 0.000 0.954 76 D HN 0.366 nan 8.370 nan 0.000 0.455 77 Q N 0.111 119.938 119.800 0.045 0.000 2.079 77 Q HA -0.043 4.297 4.340 0.000 0.000 0.200 77 Q C 2.596 178.644 176.000 0.079 0.000 0.974 77 Q CA 1.121 56.957 55.803 0.055 0.000 0.840 77 Q CB -0.006 28.764 28.738 0.052 0.000 0.898 77 Q HN 0.224 nan 8.270 nan 0.000 0.430 78 V N 1.178 121.142 119.914 0.083 0.000 2.287 78 V HA -0.295 3.825 4.120 0.000 0.000 0.248 78 V C 2.219 178.344 176.094 0.052 0.000 1.053 78 V CA 1.910 64.272 62.300 0.103 0.000 1.027 78 V CB -0.545 31.324 31.823 0.075 0.000 0.646 78 V HN 0.312 nan 8.190 nan 0.000 0.447 79 R N -0.058 120.459 120.500 0.027 0.000 2.096 79 R HA -0.091 4.249 4.340 0.000 0.000 0.235 79 R C 2.427 178.739 176.300 0.020 0.000 1.127 79 R CA 1.410 57.514 56.100 0.006 0.000 0.968 79 R CB -0.559 29.747 30.300 0.011 0.000 0.861 79 R HN 0.548 nan 8.270 nan 0.000 0.440 80 A N 1.260 124.103 122.820 0.038 0.000 1.898 80 A HA -0.071 4.249 4.320 0.000 0.000 0.216 80 A C 2.369 179.990 177.584 0.061 0.000 1.181 80 A CA 1.538 53.599 52.037 0.040 0.000 0.620 80 A CB -0.525 18.497 19.000 0.038 0.000 0.819 80 A HN 0.379 nan 8.150 nan 0.000 0.442 81 A N -0.477 122.410 122.820 0.111 0.000 1.877 81 A HA -0.033 4.287 4.320 0.000 0.000 0.216 81 A C 2.235 179.970 177.584 0.252 0.000 1.186 81 A CA 1.863 54.027 52.037 0.211 0.000 0.620 81 A CB -1.001 18.205 19.000 0.344 0.000 0.822 81 A HN 0.389 nan 8.150 nan 0.000 0.443 82 V N -0.131 119.836 119.914 0.087 0.000 2.343 82 V HA -0.257 3.863 4.120 0.000 0.000 0.247 82 V C 3.069 179.110 176.094 -0.089 0.000 1.051 82 V CA 1.966 64.197 62.300 -0.115 0.000 1.036 82 V CB -1.255 30.407 31.823 -0.268 0.000 0.654 82 V HN 0.632 nan 8.190 nan 0.000 0.451 83 A N 0.026 122.822 122.820 -0.040 0.000 1.883 83 A HA -0.169 4.151 4.320 0.000 0.000 0.217 83 A C 2.434 179.993 177.584 -0.042 0.000 1.186 83 A CA 2.269 54.282 52.037 -0.041 0.000 0.624 83 A CB -0.852 18.146 19.000 -0.003 0.000 0.822 83 A HN 0.587 nan 8.150 nan 0.000 0.444 84 A N -1.066 121.750 122.820 -0.007 0.000 1.902 84 A HA -0.083 4.237 4.320 0.000 0.000 0.217 84 A C 2.309 179.867 177.584 -0.043 0.000 1.181 84 A CA 2.322 54.346 52.037 -0.021 0.000 0.623 84 A CB -1.269 17.733 19.000 0.004 0.000 0.818 84 A HN 0.451 nan 8.150 nan 0.000 0.443 85 T N -0.279 114.295 114.554 0.033 0.000 2.708 85 T HA -0.120 4.230 4.350 0.000 0.000 0.266 85 T C 1.884 176.598 174.700 0.024 0.000 1.037 85 T CA 1.643 63.803 62.100 0.100 0.000 1.146 85 T CB -0.482 68.549 68.868 0.272 0.000 0.865 85 T HN 0.161 nan 8.240 nan 0.000 0.435 86 V N 1.843 121.709 119.914 -0.079 0.000 2.343 86 V HA -0.175 3.945 4.120 0.000 0.000 0.247 86 V C 2.386 178.434 176.094 -0.076 0.000 1.051 86 V CA 1.974 64.196 62.300 -0.130 0.000 1.036 86 V CB -0.668 30.954 31.823 -0.336 0.000 0.654 86 V HN 0.481 nan 8.190 nan 0.000 0.451 87 D N -0.158 120.191 120.400 -0.085 0.000 2.117 87 D HA -0.158 4.482 4.640 0.000 0.000 0.197 87 D C 2.147 178.373 176.300 -0.123 0.000 0.987 87 D CA 1.920 55.872 54.000 -0.080 0.000 0.829 87 D CB -0.031 40.726 40.800 -0.071 0.000 0.961 87 D HN 0.402 nan 8.370 nan 0.000 0.460 88 T N -1.263 113.157 114.554 -0.224 0.000 2.851 88 T HA -0.007 4.343 4.350 0.000 0.000 0.262 88 T C 0.980 175.419 174.700 -0.436 0.000 1.043 88 T CA 0.796 62.636 62.100 -0.433 0.000 1.140 88 T CB -0.145 68.258 68.868 -0.777 0.000 0.872 88 T HN 0.129 nan 8.240 nan 0.000 0.446 89 F N -0.127 119.818 119.950 -0.009 0.000 2.724 89 F HA 0.463 4.990 4.527 0.000 0.000 0.306 89 F C 1.941 177.736 175.800 -0.009 0.000 1.100 89 F CA -0.188 57.809 58.000 -0.005 0.000 1.255 89 F CB 0.010 39.010 39.000 0.001 0.000 1.072 89 F HN 0.287 nan 8.300 nan 0.000 0.589 90 G N -0.033 108.835 108.800 0.114 0.000 2.195 90 G HA2 0.074 4.034 3.960 0.000 0.000 0.246 90 G HA3 0.074 4.034 3.960 0.000 0.000 0.246 90 G C 0.536 175.469 174.900 0.055 0.000 0.984 90 G CA -0.069 45.072 45.100 0.067 0.000 0.633 90 G HN 0.943 nan 8.290 nan 0.000 0.525 91 G N -1.224 107.613 108.800 0.062 0.000 2.342 91 G HA2 0.588 4.548 3.960 0.000 0.000 0.297 91 G HA3 0.588 4.548 3.960 0.000 0.000 0.297 91 G C -1.728 173.190 174.900 0.030 0.000 1.313 91 G CA -0.318 44.799 45.100 0.029 0.000 0.830 91 G HN 0.840 nan 8.290 nan 0.000 0.506 92 I N 0.858 121.444 120.570 0.027 0.000 2.478 92 I HA 0.324 4.494 4.170 0.000 0.000 0.287 92 I C -0.306 175.836 176.117 0.042 0.000 1.042 92 I CA -0.736 60.586 61.300 0.036 0.000 1.067 92 I CB 2.361 40.361 38.000 -0.000 0.000 1.233 92 I HN 0.504 nan 8.210 nan 0.000 0.431 93 D N 5.609 126.031 120.400 0.037 0.000 2.324 93 D HA 0.306 4.946 4.640 0.000 0.000 0.212 93 D C 0.301 176.635 176.300 0.056 0.000 0.984 93 D CA 1.224 55.248 54.000 0.040 0.000 0.885 93 D CB 1.365 42.180 40.800 0.025 0.000 0.996 93 D HN 0.297 nan 8.370 nan 0.000 0.505 94 I N 1.297 121.899 120.570 0.052 0.000 2.571 94 I HA 0.160 4.330 4.170 0.000 0.000 0.289 94 I C -1.444 174.722 176.117 0.082 0.000 1.115 94 I CA -0.884 60.454 61.300 0.064 0.000 1.045 94 I CB 3.054 41.067 38.000 0.023 0.000 1.238 94 I HN -0.218 nan 8.210 nan 0.000 0.424 95 L N 8.321 129.589 121.223 0.075 0.000 2.296 95 L HA 0.648 4.988 4.340 0.000 0.000 0.286 95 L C -1.062 175.863 176.870 0.092 0.000 1.023 95 L CA -0.329 54.575 54.840 0.107 0.000 0.812 95 L CB 1.629 43.712 42.059 0.040 0.000 1.223 95 L HN 0.324 nan 8.230 nan 0.000 0.421 96 V N 5.264 125.245 119.914 0.112 0.000 2.334 96 V HA 0.424 4.544 4.120 0.000 0.000 0.281 96 V C -0.174 175.976 176.094 0.093 0.000 1.016 96 V CA -0.681 61.664 62.300 0.076 0.000 0.832 96 V CB 1.037 32.888 31.823 0.046 0.000 0.999 96 V HN 0.712 nan 8.190 nan 0.000 0.439 97 N N 4.460 123.210 118.700 0.084 0.000 2.482 97 N HA 0.178 4.918 4.740 0.000 0.000 0.242 97 N C -0.409 175.155 175.510 0.090 0.000 1.100 97 N CA 0.075 53.179 53.050 0.091 0.000 0.946 97 N CB 0.637 39.172 38.487 0.079 0.000 1.227 97 N HN 0.764 nan 8.380 nan 0.000 0.508 98 N N 1.079 119.827 118.700 0.080 0.000 2.372 98 N HA 0.640 5.380 4.740 0.000 0.000 0.285 98 N C -1.664 173.891 175.510 0.076 0.000 1.008 98 N CA -0.602 52.494 53.050 0.076 0.000 0.880 98 N CB 1.213 39.728 38.487 0.046 0.000 1.239 98 N HN 0.376 nan 8.380 nan 0.000 0.484 99 A N 2.097 124.975 122.820 0.097 0.000 2.547 99 A HA 0.679 4.999 4.320 0.000 0.000 0.297 99 A C -1.334 176.319 177.584 0.115 0.000 1.056 99 A CA -0.741 51.353 52.037 0.094 0.000 0.688 99 A CB 1.574 20.631 19.000 0.095 0.000 1.282 99 A HN 0.495 nan 8.150 nan 0.000 0.400 100 S N 0.535 116.291 115.700 0.093 0.000 2.774 100 S HA 0.721 5.191 4.470 0.000 0.000 0.297 100 S C -0.825 173.828 174.600 0.090 0.000 1.143 100 S CA 0.309 58.568 58.200 0.099 0.000 1.090 100 S CB 0.653 63.888 63.200 0.058 0.000 1.019 100 S HN 2.220 nan 8.310 nan 0.000 0.482 101 A N 5.127 128.025 122.820 0.129 0.000 2.497 101 A HA 0.711 5.031 4.320 0.000 0.000 0.280 101 A C -1.160 176.512 177.584 0.147 0.000 1.065 101 A CA -0.513 51.587 52.037 0.105 0.000 0.781 101 A CB 0.659 19.708 19.000 0.083 0.000 1.289 101 A HN 0.918 nan 8.150 nan 0.000 0.415 102 I N 2.096 122.675 120.570 0.014 0.000 2.730 102 I HA 0.844 5.014 4.170 0.000 0.000 0.298 102 I C -1.877 174.197 176.117 -0.072 0.000 1.089 102 I CA -0.771 60.341 61.300 -0.313 0.000 1.041 102 I CB 1.832 39.520 38.000 -0.520 0.000 1.235 102 I HN 0.809 nan 8.210 nan 0.000 0.423 103 W N 8.936 129.963 121.300 -0.454 0.000 3.261 103 W HA 0.306 4.966 4.660 0.000 0.000 0.321 103 W C -2.130 174.271 176.519 -0.197 0.000 1.076 103 W CA -0.616 56.598 57.345 -0.218 0.000 1.261 103 W CB 1.419 30.846 29.460 -0.056 0.000 1.166 103 W HN 0.321 nan 8.180 nan 0.000 0.395 104 L N 7.206 128.111 121.223 -0.530 0.000 2.719 104 L HA 0.366 4.706 4.340 0.000 0.000 0.236 104 L C 0.354 177.093 176.870 -0.217 0.000 1.285 104 L CA -0.062 54.564 54.840 -0.357 0.000 1.222 104 L CB -0.403 41.440 42.059 -0.360 0.000 1.493 104 L HN 0.157 nan 8.230 nan 0.000 0.415 105 R N 0.064 120.477 120.500 -0.145 0.000 2.854 105 R HA 0.572 4.912 4.340 0.000 0.000 0.271 105 R C 0.120 176.514 176.300 0.155 0.000 0.994 105 R CA -0.702 55.361 56.100 -0.063 0.000 0.945 105 R CB 1.686 31.876 30.300 -0.183 0.000 1.194 105 R HN 0.259 nan 8.270 nan 0.000 0.476 106 G N -0.257 108.619 108.800 0.126 0.000 2.634 106 G HA2 0.083 4.043 3.960 0.000 0.000 0.255 106 G HA3 0.083 4.043 3.960 0.000 0.000 0.255 106 G C 0.602 175.612 174.900 0.184 0.000 1.205 106 G CA -0.193 44.996 45.100 0.147 0.000 0.884 106 G HN 0.431 nan 8.290 nan 0.000 0.549 107 T N 0.620 115.274 114.554 0.167 0.000 2.788 107 T HA -0.099 4.251 4.350 0.000 0.000 0.268 107 T C 2.415 177.193 174.700 0.131 0.000 1.044 107 T CA 0.875 63.073 62.100 0.164 0.000 1.139 107 T CB -0.207 68.740 68.868 0.132 0.000 0.867 107 T HN 0.258 nan 8.240 nan 0.000 0.454 108 L N 0.734 122.022 121.223 0.107 0.000 2.291 108 L HA -0.008 4.332 4.340 0.000 0.000 0.214 108 L C 1.292 178.230 176.870 0.114 0.000 1.120 108 L CA 0.908 55.800 54.840 0.088 0.000 0.799 108 L CB -0.233 41.866 42.059 0.067 0.000 0.925 108 L HN 0.187 nan 8.230 nan 0.000 0.446 109 D N -0.966 119.528 120.400 0.157 0.000 2.424 109 D HA 0.075 4.715 4.640 0.000 0.000 0.220 109 D C 0.156 176.677 176.300 0.369 0.000 1.150 109 D CA 0.292 54.420 54.000 0.214 0.000 0.831 109 D CB 0.718 41.623 40.800 0.174 0.000 0.981 109 D HN 0.051 nan 8.370 nan 0.000 0.500 110 T N 2.808 117.551 114.554 0.315 0.000 3.053 110 T HA 0.327 4.677 4.350 0.000 0.000 0.363 110 T C -2.108 172.691 174.700 0.164 0.000 1.239 110 T CA -1.272 61.043 62.100 0.357 0.000 1.071 110 T CB 1.877 71.000 68.868 0.425 0.000 1.089 110 T HN -0.078 nan 8.240 nan 0.000 0.527 114 R N 0.377 120.820 120.500 -0.095 0.000 2.062 114 R HA 0.344 4.684 4.340 0.000 0.000 0.229 114 R C 2.193 178.490 176.300 -0.005 0.000 1.128 114 R CA 1.861 57.854 56.100 -0.177 0.000 0.960 114 R CB -1.385 28.607 30.300 -0.512 0.000 0.855 114 R HN 0.745 nan 8.270 nan 0.000 0.432 115 F N 2.361 122.287 119.950 -0.040 0.000 2.065 115 F HA -0.272 4.255 4.527 0.000 0.000 0.298 115 F C 1.610 177.431 175.800 0.034 0.000 1.112 115 F CA 2.405 60.428 58.000 0.038 0.000 1.212 115 F CB -0.087 38.943 39.000 0.050 0.000 0.975 115 F HN 0.282 nan 8.300 nan 0.000 0.476 116 D N 0.601 121.131 120.400 0.216 0.000 2.117 116 D HA -0.118 4.522 4.640 0.000 0.000 0.197 116 D C 1.229 177.531 176.300 0.003 0.000 0.987 116 D CA 0.849 54.916 54.000 0.112 0.000 0.829 116 D CB -0.750 40.128 40.800 0.129 0.000 0.961 116 D HN 0.218 nan 8.370 nan 0.000 0.460 120 Q N 0.636 120.415 119.800 -0.036 0.000 2.123 120 Q HA 0.031 4.371 4.340 0.000 0.000 0.199 120 Q C 1.992 178.006 176.000 0.022 0.000 0.966 120 Q CA 1.755 57.560 55.803 0.003 0.000 0.845 120 Q CB 0.351 29.096 28.738 0.013 0.000 0.907 120 Q HN 0.098 nan 8.270 nan 0.000 0.439 121 V N 1.093 121.019 119.914 0.021 0.000 2.488 121 V HA -0.147 3.973 4.120 0.000 0.000 0.246 121 V C 1.499 177.623 176.094 0.051 0.000 1.046 121 V CA 1.205 63.529 62.300 0.041 0.000 1.053 121 V CB -0.332 31.517 31.823 0.043 0.000 0.679 121 V HN 0.347 nan 8.190 nan 0.000 0.458 122 N N 0.626 119.348 118.700 0.037 0.000 2.234 122 N HA 0.098 4.838 4.740 0.000 0.000 0.217 122 N C 1.912 177.442 175.510 0.034 0.000 1.028 122 N CA 1.235 54.307 53.050 0.038 0.000 1.080 122 N CB -0.652 37.844 38.487 0.015 0.000 1.341 122 N HN 0.305 nan 8.380 nan 0.000 0.574 123 A N 1.584 124.407 122.820 0.005 0.000 1.873 123 A HA -0.194 4.126 4.320 0.000 0.000 0.218 123 A C 2.264 179.889 177.584 0.068 0.000 1.193 123 A CA 1.771 53.823 52.037 0.025 0.000 0.629 123 A CB -0.693 18.300 19.000 -0.011 0.000 0.826 123 A HN 0.391 nan 8.150 nan 0.000 0.447 124 R N -0.785 119.740 120.500 0.042 0.000 2.075 124 R HA -0.079 4.261 4.340 0.000 0.000 0.232 124 R C 2.308 178.684 176.300 0.128 0.000 1.126 124 R CA 1.456 57.597 56.100 0.068 0.000 0.963 124 R CB -0.715 29.601 30.300 0.026 0.000 0.858 124 R HN 0.470 nan 8.270 nan 0.000 0.435 125 G N -0.222 108.635 108.800 0.095 0.000 2.446 125 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 125 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 125 G C 1.446 176.416 174.900 0.117 0.000 1.168 125 G CA 1.023 46.184 45.100 0.102 0.000 0.771 125 G HN 0.349 nan 8.290 nan 0.000 0.551 126 S N 0.094 115.864 115.700 0.116 0.000 2.359 126 S HA -0.101 4.369 4.470 0.000 0.000 0.224 126 S C 1.904 176.573 174.600 0.115 0.000 1.035 126 S CA 1.219 59.483 58.200 0.107 0.000 1.018 126 S CB -0.376 62.884 63.200 0.100 0.000 0.876 126 S HN 0.415 nan 8.310 nan 0.000 0.448 127 F N 1.503 121.463 119.950 0.016 0.000 2.102 127 F HA -0.093 4.434 4.527 0.000 0.000 0.298 127 F C 2.364 178.162 175.800 -0.003 0.000 1.105 127 F CA 1.209 59.215 58.000 0.011 0.000 1.239 127 F CB -0.502 38.510 39.000 0.020 0.000 0.991 127 F HN 0.025 nan 8.300 nan 0.000 0.474 128 V N -0.481 119.578 119.914 0.242 0.000 2.358 128 V HA -0.294 3.826 4.120 0.000 0.000 0.246 128 V C 2.333 178.415 176.094 -0.020 0.000 1.047 128 V CA 2.242 64.612 62.300 0.117 0.000 1.035 128 V CB -0.618 31.291 31.823 0.143 0.000 0.658 128 V HN 0.655 nan 8.190 nan 0.000 0.452 129 C N 0.171 119.469 119.300 -0.003 0.000 2.429 129 C HA -0.021 4.439 4.460 0.000 0.000 0.277 129 C C 3.038 177.933 174.990 -0.158 0.000 1.262 129 C CA 0.867 59.849 59.018 -0.060 0.000 1.733 129 C CB -1.460 26.310 27.740 0.049 0.000 2.010 129 C HN 0.706 nan 8.230 nan 0.000 0.483 130 A N -0.084 122.636 122.820 -0.166 0.000 1.883 130 A HA -0.296 4.024 4.320 0.000 0.000 0.217 130 A C 2.156 179.531 177.584 -0.348 0.000 1.186 130 A CA 2.070 53.952 52.037 -0.257 0.000 0.624 130 A CB -0.886 17.950 19.000 -0.272 0.000 0.822 130 A HN 0.724 nan 8.150 nan 0.000 0.444 131 Q N -0.672 118.898 119.800 -0.382 0.000 2.077 131 Q HA -0.196 4.144 4.340 0.000 0.000 0.206 131 Q C 2.226 178.081 176.000 -0.241 0.000 0.989 131 Q CA 1.962 57.555 55.803 -0.350 0.000 0.853 131 Q CB -0.352 28.204 28.738 -0.304 0.000 0.907 131 Q HN 0.623 nan 8.270 nan 0.000 0.418 132 A N -0.355 122.351 122.820 -0.191 0.000 1.898 132 A HA -0.169 4.151 4.320 0.000 0.000 0.216 132 A C 2.266 179.759 177.584 -0.151 0.000 1.181 132 A CA 1.398 53.344 52.037 -0.152 0.000 0.620 132 A CB -0.792 18.120 19.000 -0.147 0.000 0.819 132 A HN 0.628 nan 8.150 nan 0.000 0.442 133 C N -0.991 118.179 119.300 -0.217 0.000 2.464 133 C HA 0.133 4.593 4.460 0.000 0.000 0.278 133 C C 2.551 177.449 174.990 -0.153 0.000 1.375 133 C CA 0.445 59.362 59.018 -0.168 0.000 1.761 133 C CB -1.437 26.159 27.740 -0.240 0.000 1.944 133 C HN 0.622 nan 8.230 nan 0.000 0.509 134 L N 1.175 122.235 121.223 -0.272 0.000 2.043 134 L HA -0.143 4.197 4.340 0.000 0.000 0.212 134 L C -0.379 176.318 176.870 -0.289 0.000 1.075 134 L CA 1.922 56.547 54.840 -0.359 0.000 0.752 134 L CB -1.630 40.056 42.059 -0.623 0.000 0.891 134 L HN 0.209 nan 8.230 nan 0.000 0.432 135 P HA -0.166 nan 4.420 nan 0.000 0.218 135 P C 1.191 178.267 177.300 -0.372 0.000 1.148 135 P CA 1.426 64.320 63.100 -0.343 0.000 0.822 135 P CB -0.104 31.339 31.700 -0.429 0.000 0.784 136 H N -1.338 117.668 119.070 -0.108 0.000 2.384 136 H HA 0.130 4.686 4.556 0.000 0.000 0.300 136 H C 2.089 177.374 175.328 -0.071 0.000 1.057 136 H CA 0.817 56.819 56.048 -0.077 0.000 1.370 136 H CB -0.822 28.895 29.762 -0.076 0.000 1.417 136 H HN 0.122 nan 8.280 nan 0.000 0.527 137 L N 0.651 121.876 121.223 0.004 0.000 2.042 137 L HA -0.186 4.154 4.340 0.000 0.000 0.210 137 L C 2.492 179.337 176.870 -0.041 0.000 1.076 137 L CA 0.888 55.710 54.840 -0.030 0.000 0.749 137 L CB -0.493 41.514 42.059 -0.086 0.000 0.893 137 L HN 0.137 nan 8.230 nan 0.000 0.432 138 L N -0.798 120.381 121.223 -0.074 0.000 2.265 138 L HA -0.208 4.132 4.340 0.000 0.000 0.215 138 L C 2.267 179.122 176.870 -0.026 0.000 1.117 138 L CA 1.018 55.826 54.840 -0.053 0.000 0.782 138 L CB -0.306 41.715 42.059 -0.063 0.000 0.914 138 L HN 0.374 nan 8.230 nan 0.000 0.441 139 Q N -0.505 119.286 119.800 -0.016 0.000 2.360 139 Q HA 0.222 4.562 4.340 0.000 0.000 0.202 139 Q C 0.675 176.686 176.000 0.018 0.000 0.915 139 Q CA -0.091 55.715 55.803 0.004 0.000 0.943 139 Q CB 0.420 29.167 28.738 0.014 0.000 1.064 139 Q HN 0.438 nan 8.270 nan 0.000 0.511 140 A N 1.910 124.742 122.820 0.019 0.000 2.302 140 A HA 0.284 4.604 4.320 0.000 0.000 0.285 140 A C -1.586 176.012 177.584 0.023 0.000 1.105 140 A CA -1.262 50.791 52.037 0.026 0.000 0.816 140 A CB 0.164 19.183 19.000 0.032 0.000 1.067 140 A HN -0.018 nan 8.150 nan 0.000 0.489 141 P HA -0.025 nan 4.420 nan 0.000 0.222 141 P C 0.140 177.461 177.300 0.035 0.000 1.153 141 P CA 1.199 64.316 63.100 0.027 0.000 0.798 141 P CB 0.163 31.879 31.700 0.027 0.000 0.796 142 N N -0.308 118.423 118.700 0.051 0.000 2.687 142 N HA 0.221 4.961 4.740 0.000 0.000 0.275 142 N C -2.834 172.747 175.510 0.119 0.000 1.789 142 N CA -1.885 51.213 53.050 0.080 0.000 0.806 142 N CB 0.545 39.098 38.487 0.110 0.000 1.256 142 N HN -0.028 nan 8.380 nan 0.000 0.500 143 P HA 0.174 nan 4.420 nan 0.000 0.276 143 P C -0.912 176.371 177.300 -0.027 0.000 1.230 143 P CA 0.312 63.435 63.100 0.038 0.000 0.776 143 P CB 0.910 32.601 31.700 -0.014 0.000 0.888 144 H N 2.151 121.206 119.070 -0.025 0.000 2.637 144 H HA 0.468 5.024 4.556 0.000 0.000 0.363 144 H C -0.271 175.022 175.328 -0.058 0.000 1.131 144 H CA -0.730 55.292 56.048 -0.044 0.000 1.183 144 H CB 2.067 31.814 29.762 -0.024 0.000 1.637 144 H HN 0.300 nan 8.280 nan 0.000 0.531 145 I N 3.964 124.543 120.570 0.015 0.000 2.362 145 I HA 0.112 4.282 4.170 0.000 0.000 0.289 145 I C -0.814 175.300 176.117 -0.005 0.000 0.994 145 I CA -0.702 60.593 61.300 -0.008 0.000 1.158 145 I CB 1.726 39.687 38.000 -0.064 0.000 1.315 145 I HN 0.115 nan 8.210 nan 0.000 0.451 146 L N 6.598 127.834 121.223 0.023 0.000 2.343 146 L HA 0.509 4.849 4.340 0.000 0.000 0.278 146 L C -0.382 176.505 176.870 0.029 0.000 0.996 146 L CA 0.176 55.025 54.840 0.015 0.000 0.831 146 L CB 1.683 43.762 42.059 0.033 0.000 1.232 146 L HN 0.472 nan 8.230 nan 0.000 0.413 147 T N 6.014 120.581 114.554 0.021 0.000 2.794 147 T HA 0.476 4.826 4.350 0.000 0.000 0.280 147 T C 0.069 174.834 174.700 0.108 0.000 0.987 147 T CA -0.329 61.806 62.100 0.058 0.000 0.993 147 T CB 0.850 69.744 68.868 0.044 0.000 0.939 147 T HN 0.389 nan 8.240 nan 0.000 0.449 148 L N 3.546 124.861 121.223 0.154 0.000 2.356 148 L HA 0.636 4.976 4.340 0.000 0.000 0.282 148 L C 0.367 177.465 176.870 0.380 0.000 1.132 148 L CA -0.404 54.595 54.840 0.265 0.000 0.923 148 L CB -0.512 41.674 42.059 0.211 0.000 1.278 148 L HN 0.720 nan 8.230 nan 0.000 0.436 149 A N 5.147 128.169 122.820 0.338 0.000 2.604 149 A HA 0.851 5.171 4.320 0.000 0.000 0.295 149 A C -2.863 174.560 177.584 -0.270 0.000 1.067 149 A CA -1.088 50.911 52.037 -0.064 0.000 0.683 149 A CB 2.014 20.985 19.000 -0.048 0.000 1.281 149 A HN 0.254 nan 8.150 nan 0.000 0.407 150 P HA 0.471 nan 4.420 nan 0.000 0.276 150 P C -2.795 174.325 177.300 -0.301 0.000 1.261 150 P CA -1.633 60.920 63.100 -0.911 0.000 0.800 150 P CB -0.453 30.494 31.700 -1.254 0.000 1.066 151 P HA 0.098 nan 4.420 nan 0.000 0.265 151 P C -2.142 174.901 177.300 -0.428 0.000 1.187 151 P CA -0.575 62.347 63.100 -0.297 0.000 0.766 151 P CB -1.345 30.323 31.700 -0.053 0.000 0.820 152 P HA 0.099 nan 4.420 nan 0.000 0.271 152 P C -0.545 176.663 177.300 -0.154 0.000 1.216 152 P CA 0.286 63.163 63.100 -0.371 0.000 0.771 152 P CB 0.622 32.078 31.700 -0.407 0.000 0.864 153 S N 2.020 117.723 115.700 0.005 0.000 2.536 153 S HA 0.447 4.917 4.470 0.000 0.000 0.271 153 S C 0.022 174.774 174.600 0.253 0.000 1.134 153 S CA -0.751 57.504 58.200 0.092 0.000 0.897 153 S CB 0.695 64.002 63.200 0.178 0.000 1.094 153 S HN 0.277 nan 8.310 nan 0.000 0.473 154 L N 2.967 124.263 121.223 0.122 0.000 2.872 154 L HA 0.361 4.701 4.340 0.000 0.000 0.245 154 L C 0.760 177.685 176.870 0.092 0.000 1.211 154 L CA -0.359 54.548 54.840 0.111 0.000 1.013 154 L CB -0.256 41.770 42.059 -0.054 0.000 1.326 154 L HN 0.591 nan 8.230 nan 0.000 0.525 155 N N 2.465 121.172 118.700 0.013 0.000 2.417 155 N HA -0.025 4.715 4.740 0.000 0.000 0.272 155 N C -1.593 173.962 175.510 0.074 0.000 1.304 155 N CA -0.980 51.951 53.050 -0.199 0.000 0.906 155 N CB 1.320 39.271 38.487 -0.893 0.000 1.135 155 N HN -0.028 nan 8.380 nan 0.000 0.483 156 P HA -0.115 nan 4.420 nan 0.000 0.216 156 P C 0.839 178.227 177.300 0.146 0.000 1.150 156 P CA 1.343 64.516 63.100 0.122 0.000 0.837 156 P CB 0.107 31.826 31.700 0.030 0.000 0.786 157 A N -1.170 121.679 122.820 0.049 0.000 1.933 157 A HA -0.178 4.142 4.320 0.000 0.000 0.218 157 A C 1.949 179.674 177.584 0.234 0.000 1.175 157 A CA 1.353 53.449 52.037 0.098 0.000 0.628 157 A CB -1.745 17.290 19.000 0.058 0.000 0.814 157 A HN 0.182 nan 8.150 nan 0.000 0.444 158 W N -1.609 119.724 121.300 0.055 0.000 2.436 158 W HA 0.009 4.669 4.660 -0.000 0.000 0.284 158 W C 2.000 178.452 176.519 -0.110 0.000 1.225 158 W CA -0.277 57.063 57.345 -0.008 0.000 1.271 158 W CB -1.401 28.102 29.460 0.073 0.000 1.114 158 W HN 0.532 nan 8.180 nan 0.000 0.559 159 W N 0.066 121.519 121.300 0.255 0.000 2.409 159 W HA 0.034 4.694 4.660 0.000 0.000 0.299 159 W C 2.654 179.233 176.519 0.099 0.000 1.203 159 W CA 1.870 59.309 57.345 0.157 0.000 1.298 159 W CB -1.168 28.348 29.460 0.093 0.000 1.127 159 W HN -0.138 nan 8.180 nan 0.000 0.528 160 G N -0.068 108.885 108.800 0.255 0.000 2.443 160 G HA2 -0.119 3.841 3.960 0.000 0.000 0.219 160 G HA3 -0.119 3.841 3.960 0.000 0.000 0.219 160 G C 1.642 176.569 174.900 0.044 0.000 1.131 160 G CA 0.975 46.162 45.100 0.144 0.000 0.775 160 G HN 0.272 nan 8.290 nan 0.000 0.547 161 A N 0.655 123.421 122.820 -0.090 0.000 1.940 161 A HA 0.076 4.396 4.320 0.000 0.000 0.219 161 A C 1.057 178.472 177.584 -0.282 0.000 1.176 161 A CA 1.773 53.631 52.037 -0.298 0.000 0.631 161 A CB -0.354 18.294 19.000 -0.588 0.000 0.814 161 A HN 0.777 nan 8.150 nan 0.000 0.446 162 H N -4.578 114.593 119.070 0.170 0.000 3.233 162 H HA 0.301 4.857 4.556 0.000 0.000 0.351 162 H C 0.249 175.724 175.328 0.245 0.000 1.551 162 H CA -0.146 56.016 56.048 0.191 0.000 1.545 162 H CB -1.224 28.640 29.762 0.169 0.000 2.269 162 H HN -0.061 nan 8.280 nan 0.000 0.701 163 T N 0.509 115.275 114.554 0.353 0.000 2.720 163 T HA -0.165 4.185 4.350 0.000 0.000 0.268 163 T C 2.347 177.295 174.700 0.414 0.000 1.037 163 T CA 2.049 64.386 62.100 0.394 0.000 1.144 163 T CB -0.325 68.763 68.868 0.367 0.000 0.864 163 T HN 0.823 nan 8.240 nan 0.000 0.444 164 G N 0.013 109.082 108.800 0.448 0.000 2.446 164 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 164 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 164 G C 1.404 176.446 174.900 0.237 0.000 1.168 164 G CA 0.816 46.180 45.100 0.440 0.000 0.771 164 G HN 0.530 nan 8.290 nan 0.000 0.551 165 Y N 1.950 122.354 120.300 0.174 0.000 2.200 165 Y HA -0.060 4.490 4.550 0.000 0.000 0.290 165 Y C 3.037 178.966 175.900 0.047 0.000 1.137 165 Y CA 1.898 60.048 58.100 0.083 0.000 1.163 165 Y CB -0.499 37.974 38.460 0.021 0.000 0.988 165 Y HN 0.187 nan 8.280 nan 0.000 0.518 166 T N 1.120 115.659 114.554 -0.024 0.000 2.746 166 T HA -0.190 4.160 4.350 0.000 0.000 0.267 166 T C 1.856 176.160 174.700 -0.660 0.000 1.039 166 T CA 1.486 63.280 62.100 -0.511 0.000 1.142 166 T CB -0.655 67.850 68.868 -0.604 0.000 0.866 166 T HN 0.294 nan 8.240 nan 0.000 0.444 167 L N 1.321 122.457 121.223 -0.144 0.000 2.017 167 L HA 0.015 4.355 4.340 0.000 0.000 0.208 167 L C 2.625 179.455 176.870 -0.066 0.000 1.073 167 L CA 1.893 56.826 54.840 0.154 0.000 0.745 167 L CB -0.949 41.294 42.059 0.306 0.000 0.894 167 L HN 0.229 nan 8.230 nan 0.000 0.432 168 A N -0.951 121.767 122.820 -0.171 0.000 1.858 168 A HA -0.156 4.164 4.320 0.000 0.000 0.216 168 A C 1.667 179.108 177.584 -0.239 0.000 1.190 168 A CA 1.330 53.255 52.037 -0.186 0.000 0.617 168 A CB -0.446 18.474 19.000 -0.134 0.000 0.827 168 A HN 0.363 nan 8.150 nan 0.000 0.443 174 L N 2.074 123.341 121.223 0.074 0.000 2.131 174 L HA 0.070 4.410 4.340 0.000 0.000 0.206 174 L C 2.204 179.152 176.870 0.130 0.000 1.087 174 L CA 0.909 55.802 54.840 0.089 0.000 0.767 174 L CB -0.526 41.564 42.059 0.052 0.000 0.917 174 L HN 0.179 nan 8.230 nan 0.000 0.441 175 V N -0.238 119.756 119.914 0.133 0.000 2.287 175 V HA -0.327 3.793 4.120 0.000 0.000 0.248 175 V C 2.585 178.774 176.094 0.159 0.000 1.053 175 V CA 2.478 64.885 62.300 0.179 0.000 1.027 175 V CB -0.850 31.098 31.823 0.209 0.000 0.646 175 V HN 0.486 nan 8.190 nan 0.000 0.447 176 T N 0.258 114.900 114.554 0.147 0.000 2.720 176 T HA -0.204 4.146 4.350 0.000 0.000 0.268 176 T C 1.877 176.656 174.700 0.132 0.000 1.037 176 T CA 1.779 63.939 62.100 0.100 0.000 1.144 176 T CB -0.374 68.529 68.868 0.058 0.000 0.864 176 T HN 0.262 nan 8.240 nan 0.000 0.444 177 L N 1.392 122.776 121.223 0.268 0.000 1.989 177 L HA 0.017 4.357 4.340 0.000 0.000 0.211 177 L C 2.603 179.565 176.870 0.154 0.000 1.071 177 L CA 2.190 57.194 54.840 0.273 0.000 0.749 177 L CB -1.305 40.913 42.059 0.264 0.000 0.890 177 L HN 0.312 nan 8.230 nan 0.000 0.431 178 G N -0.916 107.965 108.800 0.136 0.000 2.404 178 G HA2 -0.213 3.747 3.960 0.000 0.000 0.215 178 G HA3 -0.213 3.747 3.960 0.000 0.000 0.215 178 G C 1.640 176.601 174.900 0.103 0.000 1.174 178 G CA 0.933 46.098 45.100 0.108 0.000 0.780 178 G HN 0.423 nan 8.290 nan 0.000 0.537 179 L N 0.788 122.093 121.223 0.136 0.000 2.012 179 L HA -0.128 4.212 4.340 0.000 0.000 0.210 179 L C 3.438 180.395 176.870 0.145 0.000 1.073 179 L CA 1.204 56.157 54.840 0.188 0.000 0.748 179 L CB -0.457 41.669 42.059 0.112 0.000 0.891 179 L HN 0.312 nan 8.230 nan 0.000 0.431 180 A N -0.068 122.791 122.820 0.064 0.000 1.902 180 A HA -0.188 4.132 4.320 0.000 0.000 0.217 180 A C 2.528 180.095 177.584 -0.028 0.000 1.181 180 A CA 1.826 53.874 52.037 0.018 0.000 0.623 180 A CB -0.771 18.266 19.000 0.062 0.000 0.818 180 A HN 0.417 nan 8.150 nan 0.000 0.443 181 A N -0.558 122.274 122.820 0.020 0.000 1.933 181 A HA -0.175 4.145 4.320 0.000 0.000 0.218 181 A C 2.051 179.559 177.584 -0.126 0.000 1.175 181 A CA 1.880 53.909 52.037 -0.012 0.000 0.628 181 A CB -0.451 18.559 19.000 0.016 0.000 0.814 181 A HN 0.698 nan 8.150 nan 0.000 0.444 182 E N -1.658 118.427 120.200 -0.193 0.000 2.051 182 E HA -0.068 4.282 4.350 0.000 0.000 0.189 182 E C 1.239 177.463 176.600 -0.626 0.000 0.979 182 E CA 1.077 57.197 56.400 -0.466 0.000 0.803 182 E CB -0.086 29.204 29.700 -0.684 0.000 0.761 182 E HN 0.599 nan 8.360 nan 0.000 0.451 183 F N -0.616 119.237 119.950 -0.161 0.000 2.717 183 F HA 0.336 4.863 4.527 0.000 0.000 0.297 183 F C 1.982 177.615 175.800 -0.278 0.000 1.113 183 F CA 0.305 58.196 58.000 -0.183 0.000 1.319 183 F CB -0.060 38.846 39.000 -0.156 0.000 1.097 183 F HN 0.104 nan 8.300 nan 0.000 0.595 184 G N 2.075 110.681 108.800 -0.324 0.000 2.529 184 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 184 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 184 G C -0.708 173.791 174.900 -0.668 0.000 1.177 184 G CA 0.965 45.537 45.100 -0.881 0.000 0.773 184 G HN 0.212 nan 8.290 nan 0.000 0.573 185 P HA -0.008 nan 4.420 nan 0.000 0.225 185 P C 1.425 178.673 177.300 -0.087 0.000 1.148 185 P CA 0.879 63.887 63.100 -0.154 0.000 0.779 185 P CB 0.061 31.696 31.700 -0.109 0.000 0.780 186 Q N -1.520 118.228 119.800 -0.088 0.000 2.365 186 Q HA 0.272 4.612 4.340 0.000 0.000 0.203 186 Q C 1.108 177.098 176.000 -0.016 0.000 0.929 186 Q CA 0.540 56.328 55.803 -0.025 0.000 0.948 186 Q CB -0.111 28.644 28.738 0.029 0.000 1.043 186 Q HN 0.200 nan 8.270 nan 0.000 0.505 187 G N 0.219 108.998 108.800 -0.035 0.000 2.163 187 G HA2 -0.217 3.743 3.960 0.000 0.000 0.213 187 G HA3 -0.217 3.743 3.960 0.000 0.000 0.213 187 G C 0.054 174.928 174.900 -0.044 0.000 0.991 187 G CA -0.217 44.872 45.100 -0.018 0.000 0.653 187 G HN 0.196 nan 8.290 nan 0.000 0.518 188 V N 1.340 121.211 119.914 -0.071 0.000 2.432 188 V HA 0.681 4.801 4.120 0.000 0.000 0.275 188 V C 0.942 176.940 176.094 -0.161 0.000 1.043 188 V CA -0.080 62.154 62.300 -0.109 0.000 0.925 188 V CB 1.448 33.216 31.823 -0.091 0.000 0.985 188 V HN 1.110 nan 8.190 nan 0.000 0.466 189 A N 7.278 129.926 122.820 -0.286 0.000 2.539 189 A HA 0.594 4.914 4.320 0.000 0.000 0.306 189 A C -0.135 177.237 177.584 -0.354 0.000 1.392 189 A CA -0.117 51.669 52.037 -0.419 0.000 1.060 189 A CB -0.604 17.910 19.000 -0.810 0.000 1.134 189 A HN 0.784 nan 8.150 nan 0.000 0.542 190 I N 4.048 124.471 120.570 -0.244 0.000 2.359 190 I HA 0.306 4.476 4.170 0.000 0.000 0.284 190 I C -0.458 175.498 176.117 -0.269 0.000 1.018 190 I CA -0.355 60.831 61.300 -0.190 0.000 1.173 190 I CB 0.806 38.744 38.000 -0.104 0.000 1.326 190 I HN 0.613 nan 8.210 nan 0.000 0.462 191 N N 4.253 122.770 118.700 -0.305 0.000 2.774 191 N HA 0.767 5.507 4.740 0.000 0.000 0.264 191 N C -1.166 174.160 175.510 -0.307 0.000 1.415 191 N CA -0.678 52.128 53.050 -0.406 0.000 0.815 191 N CB 2.404 40.611 38.487 -0.466 0.000 1.514 191 N HN 0.507 nan 8.380 nan 0.000 0.523 192 A N 0.300 122.898 122.820 -0.371 0.000 2.380 192 A HA 0.795 5.115 4.320 0.000 0.000 0.315 192 A C -1.437 176.167 177.584 0.034 0.000 1.101 192 A CA -0.440 51.524 52.037 -0.122 0.000 0.771 192 A CB 1.283 20.258 19.000 -0.042 0.000 1.287 192 A HN 0.489 nan 8.150 nan 0.000 0.436 193 L N 1.116 122.428 121.223 0.148 0.000 2.436 193 L HA 0.759 5.099 4.340 0.000 0.000 0.268 193 L C -1.460 175.623 176.870 0.356 0.000 0.974 193 L CA -0.288 54.672 54.840 0.201 0.000 0.826 193 L CB 1.570 43.704 42.059 0.126 0.000 1.291 193 L HN 0.813 nan 8.230 nan 0.000 0.406 194 W N 6.750 128.091 121.300 0.069 0.000 3.127 194 W HA 0.524 5.184 4.660 0.000 0.000 0.330 194 W C -2.696 173.846 176.519 0.039 0.000 1.187 194 W CA -1.858 55.526 57.345 0.064 0.000 1.198 194 W CB 2.734 32.251 29.460 0.095 0.000 1.408 194 W HN 0.346 nan 8.180 nan 0.000 0.529 195 P HA 0.192 nan 4.420 nan 0.000 0.285 195 P C 0.282 177.425 177.300 -0.262 0.000 1.259 195 P CA -0.090 62.795 63.100 -0.358 0.000 0.794 195 P CB 1.489 32.920 31.700 -0.449 0.000 0.940 196 R N 2.392 122.830 120.500 -0.103 0.000 2.091 196 R HA -0.070 4.270 4.340 0.000 0.000 0.238 196 R C 0.839 177.098 176.300 -0.068 0.000 1.136 196 R CA 2.025 58.107 56.100 -0.030 0.000 0.959 196 R CB -1.043 29.254 30.300 -0.005 0.000 0.856 196 R HN 0.648 nan 8.270 nan 0.000 0.437 197 T N -3.229 111.255 114.554 -0.116 0.000 2.948 197 T HA 0.511 4.861 4.350 0.000 0.000 0.285 197 T C -0.125 174.471 174.700 -0.173 0.000 1.019 197 T CA -0.902 61.132 62.100 -0.110 0.000 1.013 197 T CB 1.440 70.261 68.868 -0.078 0.000 1.117 197 T HN -0.130 nan 8.240 nan 0.000 0.533 198 V N 2.196 122.025 119.914 -0.142 0.000 2.673 198 V HA 0.161 4.281 4.120 0.000 0.000 0.303 198 V C 0.296 176.302 176.094 -0.147 0.000 1.046 198 V CA -0.308 61.897 62.300 -0.157 0.000 1.126 198 V CB -0.170 31.582 31.823 -0.118 0.000 0.934 198 V HN 0.654 nan 8.190 nan 0.000 0.487 199 I N 3.667 124.135 120.570 -0.170 0.000 2.359 199 I HA 0.455 4.625 4.170 0.000 0.000 0.294 199 I C 0.630 176.688 176.117 -0.099 0.000 0.987 199 I CA -0.573 60.646 61.300 -0.136 0.000 1.225 199 I CB 1.266 39.169 38.000 -0.163 0.000 1.366 199 I HN 0.706 nan 8.210 nan 0.000 0.466 200 A N 4.782 127.560 122.820 -0.070 0.000 2.492 200 A HA 0.515 4.835 4.320 0.000 0.000 0.254 200 A C 0.378 177.932 177.584 -0.050 0.000 1.091 200 A CA 0.370 52.375 52.037 -0.053 0.000 0.768 200 A CB 0.250 19.228 19.000 -0.036 0.000 1.028 200 A HN 0.830 nan 8.150 nan 0.000 0.498 201 T N 0.228 114.754 114.554 -0.046 0.000 2.733 201 T HA 0.240 4.590 4.350 0.000 0.000 0.312 201 T C 0.085 174.766 174.700 -0.031 0.000 1.590 201 T CA -0.339 61.739 62.100 -0.037 0.000 1.005 201 T CB 0.893 69.736 68.868 -0.041 0.000 1.528 201 T HN 0.587 nan 8.240 nan 0.000 0.496 202 D N 1.022 121.409 120.400 -0.023 0.000 2.265 202 D HA -0.055 4.585 4.640 0.000 0.000 0.208 202 D C 1.747 178.036 176.300 -0.017 0.000 0.977 202 D CA 1.242 55.231 54.000 -0.017 0.000 0.871 202 D CB -0.052 40.741 40.800 -0.010 0.000 0.925 202 D HN 0.582 nan 8.370 nan 0.000 0.485 203 A N 0.583 123.390 122.820 -0.022 0.000 2.235 203 A HA -0.007 4.313 4.320 0.000 0.000 0.208 203 A C 2.165 179.721 177.584 -0.047 0.000 1.172 203 A CA -0.104 51.917 52.037 -0.027 0.000 0.786 203 A CB -0.504 18.482 19.000 -0.024 0.000 0.804 203 A HN 0.167 nan 8.150 nan 0.000 0.479 204 I N 1.062 121.603 120.570 -0.048 0.000 2.181 204 I HA -0.301 3.869 4.170 0.000 0.000 0.247 204 I C 1.528 177.609 176.117 -0.060 0.000 1.081 204 I CA 1.205 62.470 61.300 -0.058 0.000 1.340 204 I CB -0.541 37.431 38.000 -0.048 0.000 1.036 204 I HN 0.651 nan 8.210 nan 0.000 0.417 208 P HA 0.050 nan 4.420 nan 0.000 0.261 208 P C 1.120 178.374 177.300 -0.076 0.000 1.165 208 P CA 1.749 64.793 63.100 -0.094 0.000 0.759 208 P CB 0.726 32.359 31.700 -0.110 0.000 0.772 209 G N 1.238 110.003 108.800 -0.059 0.000 2.205 209 G HA2 -0.237 3.723 3.960 0.000 0.000 0.261 209 G HA3 -0.237 3.723 3.960 0.000 0.000 0.261 209 G C 0.132 175.004 174.900 -0.047 0.000 0.980 209 G CA -0.057 45.014 45.100 -0.048 0.000 0.632 209 G HN 0.554 nan 8.290 nan 0.000 0.533 210 V N 1.908 121.789 119.914 -0.056 0.000 2.455 210 V HA 0.406 4.526 4.120 0.000 0.000 0.273 210 V C 0.314 176.381 176.094 -0.045 0.000 1.045 210 V CA -0.331 61.937 62.300 -0.054 0.000 0.976 210 V CB 1.617 33.399 31.823 -0.068 0.000 0.993 210 V HN 0.358 nan 8.190 nan 0.000 0.475 211 D N 4.138 124.516 120.400 -0.038 0.000 2.295 211 D HA 0.376 5.016 4.640 0.000 0.000 0.248 211 D C 0.959 177.239 176.300 -0.033 0.000 1.154 211 D CA 0.126 54.107 54.000 -0.032 0.000 0.857 211 D CB 2.013 42.798 40.800 -0.026 0.000 1.117 211 D HN 0.551 nan 8.370 nan 0.000 0.468 212 A N 4.035 126.837 122.820 -0.031 0.000 1.986 212 A HA -0.153 4.167 4.320 0.000 0.000 0.220 212 A C 2.015 179.584 177.584 -0.025 0.000 1.171 212 A CA 1.970 53.989 52.037 -0.030 0.000 0.640 212 A CB -0.533 18.451 19.000 -0.026 0.000 0.811 212 A HN 0.657 nan 8.150 nan 0.000 0.451 213 A N -0.848 121.960 122.820 -0.021 0.000 2.172 213 A HA 0.311 4.631 4.320 0.000 0.000 0.216 213 A C 1.922 179.496 177.584 -0.016 0.000 1.154 213 A CA 1.459 53.486 52.037 -0.016 0.000 0.701 213 A CB -0.536 18.456 19.000 -0.014 0.000 0.789 213 A HN 1.118 nan 8.150 nan 0.000 0.465 214 A N -1.768 121.039 122.820 -0.022 0.000 2.460 214 A HA 0.463 4.783 4.320 0.000 0.000 0.258 214 A C 0.432 178.000 177.584 -0.028 0.000 1.300 214 A CA 0.000 52.024 52.037 -0.022 0.000 0.913 214 A CB -0.641 18.344 19.000 -0.025 0.000 1.031 214 A HN 0.436 nan 8.150 nan 0.000 0.512 215 C N -1.187 118.095 119.300 -0.029 0.000 2.771 215 C HA 0.682 5.142 4.460 0.000 0.000 0.333 215 C C 0.516 175.492 174.990 -0.025 0.000 1.267 215 C CA -0.990 58.005 59.018 -0.039 0.000 1.721 215 C CB 1.395 29.105 27.740 -0.050 0.000 2.222 215 C HN 0.612 nan 8.230 nan 0.000 0.485 216 R N 0.294 120.774 120.500 -0.034 0.000 2.598 216 R HA 0.518 4.858 4.340 0.000 0.000 0.279 216 R C -0.204 176.086 176.300 -0.017 0.000 0.984 216 R CA -0.526 55.568 56.100 -0.009 0.000 0.999 216 R CB 0.894 31.177 30.300 -0.028 0.000 1.114 216 R HN 0.626 nan 8.270 nan 0.000 0.493 217 R N 1.777 122.292 120.500 0.025 0.000 2.582 217 R HA 0.089 4.429 4.340 0.000 0.000 0.271 217 R C -1.608 174.686 176.300 -0.011 0.000 1.078 217 R CA -1.607 54.503 56.100 0.018 0.000 1.127 217 R CB 0.321 30.654 30.300 0.056 0.000 1.038 217 R HN 0.380 nan 8.270 nan 0.000 0.500 218 P HA -0.209 nan 4.420 nan 0.000 0.220 218 P C 0.775 178.050 177.300 -0.042 0.000 1.144 218 P CA 1.175 64.245 63.100 -0.049 0.000 0.800 218 P CB 0.124 31.803 31.700 -0.036 0.000 0.772 219 E N -0.587 119.622 120.200 0.016 0.000 2.219 219 E HA -0.168 4.182 4.350 0.000 0.000 0.198 219 E C 1.145 177.719 176.600 -0.043 0.000 0.998 219 E CA 0.148 56.584 56.400 0.061 0.000 0.818 219 E CB -0.302 29.509 29.700 0.185 0.000 0.741 219 E HN 0.202 nan 8.360 nan 0.000 0.477 223 D N 1.217 121.619 120.400 0.003 0.000 2.149 223 D HA 0.118 4.758 4.640 0.000 0.000 0.201 223 D C 2.081 178.412 176.300 0.052 0.000 0.972 223 D CA 1.667 55.691 54.000 0.039 0.000 0.835 223 D CB -0.274 40.571 40.800 0.075 0.000 0.966 223 D HN 0.531 nan 8.370 nan 0.000 0.476 224 A N 0.990 123.803 122.820 -0.012 0.000 1.898 224 A HA 0.012 4.332 4.320 0.000 0.000 0.216 224 A C 2.295 179.904 177.584 0.041 0.000 1.181 224 A CA 1.971 54.013 52.037 0.007 0.000 0.620 224 A CB -0.693 18.288 19.000 -0.033 0.000 0.819 224 A HN 0.215 nan 8.150 nan 0.000 0.442 225 A N -1.038 121.803 122.820 0.035 0.000 1.908 225 A HA -0.251 4.069 4.320 0.000 0.000 0.218 225 A C 2.151 179.750 177.584 0.025 0.000 1.181 225 A CA 1.826 53.882 52.037 0.032 0.000 0.627 225 A CB -1.017 17.997 19.000 0.023 0.000 0.818 225 A HN 0.748 nan 8.150 nan 0.000 0.445 226 H N 0.166 119.222 119.070 -0.024 0.000 2.319 226 H HA -0.120 4.436 4.556 0.000 0.000 0.299 226 H C 2.292 177.604 175.328 -0.026 0.000 1.092 226 H CA 1.902 57.932 56.048 -0.030 0.000 1.302 226 H CB -0.275 29.477 29.762 -0.017 0.000 1.373 226 H HN 0.405 nan 8.280 nan 0.000 0.497 227 A N 0.502 123.374 122.820 0.087 0.000 1.908 227 A HA -0.117 4.203 4.320 0.000 0.000 0.218 227 A C 2.902 180.480 177.584 -0.009 0.000 1.181 227 A CA 1.782 53.846 52.037 0.044 0.000 0.627 227 A CB -0.872 18.172 19.000 0.072 0.000 0.818 227 A HN 0.315 nan 8.150 nan 0.000 0.445 228 V N -0.173 119.756 119.914 0.025 0.000 2.323 228 V HA -0.192 3.928 4.120 0.000 0.000 0.244 228 V C 2.457 178.554 176.094 0.005 0.000 1.041 228 V CA 1.811 64.182 62.300 0.119 0.000 1.025 228 V CB -0.690 31.239 31.823 0.176 0.000 0.656 228 V HN 0.558 nan 8.190 nan 0.000 0.451 229 L N 0.698 121.776 121.223 -0.241 0.000 2.376 229 L HA -0.078 4.262 4.340 0.000 0.000 0.219 229 L C 2.336 178.895 176.870 -0.519 0.000 1.133 229 L CA 1.614 56.077 54.840 -0.628 0.000 0.816 229 L CB -0.722 41.092 42.059 -0.409 0.000 0.933 229 L HN 0.559 nan 8.230 nan 0.000 0.449 230 T N -3.837 110.523 114.554 -0.323 0.000 3.107 230 T HA 0.092 4.442 4.350 0.000 0.000 0.249 230 T C 1.037 175.699 174.700 -0.064 0.000 1.096 230 T CA -0.288 61.681 62.100 -0.219 0.000 1.012 230 T CB 0.025 68.709 68.868 -0.306 0.000 0.977 230 T HN 0.071 nan 8.240 nan 0.000 0.527 231 R N 1.852 122.362 120.500 0.017 0.000 2.531 231 R HA 0.295 4.635 4.340 0.000 0.000 0.273 231 R C 0.149 176.574 176.300 0.207 0.000 1.070 231 R CA -0.521 55.617 56.100 0.063 0.000 1.112 231 R CB 0.604 30.876 30.300 -0.047 0.000 1.049 231 R HN 0.277 nan 8.270 nan 0.000 0.508 232 E N 1.240 121.499 120.200 0.098 0.000 2.558 232 E HA -0.069 4.281 4.350 0.000 0.000 0.255 232 E C 0.285 176.990 176.600 0.176 0.000 0.968 232 E CA 0.536 57.003 56.400 0.113 0.000 0.939 232 E CB 1.007 30.733 29.700 0.044 0.000 0.921 232 E HN 0.594 nan 8.360 nan 0.000 0.477 233 A N 4.826 127.716 122.820 0.117 0.000 1.970 233 A HA 0.193 4.513 4.320 0.000 0.000 0.216 233 A C 1.189 178.812 177.584 0.065 0.000 1.170 233 A CA 0.794 52.820 52.037 -0.019 0.000 0.645 233 A CB -0.421 18.470 19.000 -0.182 0.000 0.816 233 A HN 0.751 nan 8.150 nan 0.000 0.447 234 A N -0.604 122.259 122.820 0.072 0.000 2.524 234 A HA 0.434 4.754 4.320 0.000 0.000 0.250 234 A C 1.573 179.231 177.584 0.124 0.000 1.078 234 A CA 0.550 52.636 52.037 0.083 0.000 0.761 234 A CB -0.933 18.100 19.000 0.055 0.000 1.012 234 A HN 2.036 nan 8.150 nan 0.000 0.500 235 G N 0.850 109.750 108.800 0.166 0.000 2.155 235 G HA2 -0.223 3.737 3.960 0.000 0.000 0.257 235 G HA3 -0.223 3.737 3.960 0.000 0.000 0.257 235 G C -0.092 174.889 174.900 0.135 0.000 0.983 235 G CA 0.652 45.839 45.100 0.144 0.000 0.676 235 G HN 1.726 nan 8.290 nan 0.000 0.528 236 F N 2.628 122.580 119.950 0.004 0.000 2.451 236 F HA 0.654 5.181 4.527 0.000 0.000 0.367 236 F C -0.137 175.660 175.800 -0.005 0.000 1.100 236 F CA -1.629 56.339 58.000 -0.053 0.000 1.171 236 F CB 0.028 39.010 39.000 -0.030 0.000 1.405 236 F HN 0.524 nan 8.300 nan 0.000 0.482 237 H N 0.770 119.749 119.070 -0.152 0.000 3.042 237 H HA 0.598 5.154 4.556 0.000 0.000 0.346 237 H C 0.432 175.660 175.328 -0.167 0.000 1.294 237 H CA -1.073 54.815 56.048 -0.267 0.000 1.141 237 H CB 1.290 30.953 29.762 -0.166 0.000 1.872 237 H HN 0.544 nan 8.280 nan 0.000 0.541 238 G N 0.653 109.407 108.800 -0.076 0.000 2.153 238 G HA2 -0.257 3.703 3.960 0.000 0.000 0.252 238 G HA3 -0.257 3.703 3.960 0.000 0.000 0.252 238 G C -0.424 174.383 174.900 -0.156 0.000 0.994 238 G CA 0.246 45.305 45.100 -0.069 0.000 0.698 238 G HN 0.694 nan 8.290 nan 0.000 0.521 239 Q N -0.715 118.915 119.800 -0.283 0.000 2.241 239 Q HA 0.661 5.001 4.340 0.000 0.000 0.254 239 Q C -0.459 175.300 176.000 -0.402 0.000 0.917 239 Q CA -0.488 55.229 55.803 -0.143 0.000 0.919 239 Q CB 1.000 29.758 28.738 0.033 0.000 1.237 239 Q HN 0.273 nan 8.270 nan 0.000 0.434 240 F N 2.593 122.579 119.950 0.060 0.000 2.325 240 F HA 0.387 4.914 4.527 0.000 0.000 0.369 240 F C 0.033 175.896 175.800 0.104 0.000 1.095 240 F CA -0.427 57.613 58.000 0.066 0.000 1.082 240 F CB 0.727 39.751 39.000 0.041 0.000 1.289 240 F HN 0.187 nan 8.300 nan 0.000 0.462 241 L N 4.237 125.582 121.223 0.204 0.000 2.352 241 L HA 0.601 4.941 4.340 0.000 0.000 0.269 241 L C -0.437 176.560 176.870 0.211 0.000 1.034 241 L CA -1.108 53.846 54.840 0.190 0.000 0.806 241 L CB 1.591 43.748 42.059 0.163 0.000 1.244 241 L HN 0.311 nan 8.230 nan 0.000 0.447 242 I N 0.824 121.498 120.570 0.174 0.000 2.474 242 I HA 0.160 4.330 4.170 0.000 0.000 0.294 242 I C 0.545 176.716 176.117 0.090 0.000 1.005 242 I CA -0.660 60.735 61.300 0.158 0.000 1.113 242 I CB 1.447 39.538 38.000 0.153 0.000 1.289 242 I HN 0.661 nan 8.210 nan 0.000 0.436 243 D N 4.588 125.014 120.400 0.044 0.000 2.126 243 D HA -0.314 4.326 4.640 0.000 0.000 0.190 243 D C 1.059 177.347 176.300 -0.019 0.000 1.001 243 D CA 2.169 56.159 54.000 -0.017 0.000 0.841 243 D CB -0.402 40.340 40.800 -0.097 0.000 0.949 243 D HN 0.651 nan 8.370 nan 0.000 0.446 244 D N 0.633 121.027 120.400 -0.011 0.000 2.144 244 D HA -0.202 4.438 4.640 0.000 0.000 0.199 244 D C 1.802 178.119 176.300 0.028 0.000 0.984 244 D CA 1.321 55.323 54.000 0.002 0.000 0.834 244 D CB -0.756 40.051 40.800 0.011 0.000 0.955 244 D HN 0.521 nan 8.370 nan 0.000 0.465 245 E N 0.275 120.501 120.200 0.043 0.000 2.072 245 E HA -0.071 4.279 4.350 0.000 0.000 0.190 245 E C 2.430 179.059 176.600 0.048 0.000 0.982 245 E CA 0.737 57.167 56.400 0.051 0.000 0.803 245 E CB 0.040 29.781 29.700 0.068 0.000 0.755 245 E HN 0.116 nan 8.360 nan 0.000 0.453 246 V N 1.731 121.676 119.914 0.052 0.000 2.287 246 V HA -0.281 3.839 4.120 0.000 0.000 0.248 246 V C 2.330 178.447 176.094 0.038 0.000 1.053 246 V CA 1.609 63.939 62.300 0.050 0.000 1.027 246 V CB -0.447 31.413 31.823 0.062 0.000 0.646 246 V HN 0.262 nan 8.190 nan 0.000 0.447 247 L N -0.235 121.007 121.223 0.031 0.000 2.056 247 L HA -0.114 4.226 4.340 0.000 0.000 0.207 247 L C 2.726 179.623 176.870 0.044 0.000 1.078 247 L CA 1.395 56.258 54.840 0.039 0.000 0.749 247 L CB -0.789 41.290 42.059 0.033 0.000 0.901 247 L HN 0.354 nan 8.230 nan 0.000 0.433 248 A N -0.303 122.541 122.820 0.040 0.000 1.883 248 A HA -0.304 4.016 4.320 0.000 0.000 0.217 248 A C 2.214 179.816 177.584 0.029 0.000 1.186 248 A CA 1.982 54.041 52.037 0.037 0.000 0.624 248 A CB -0.574 18.447 19.000 0.036 0.000 0.822 248 A HN 0.391 nan 8.150 nan 0.000 0.444 249 Q N -0.127 119.689 119.800 0.025 0.000 2.170 249 Q HA -0.010 4.330 4.340 0.000 0.000 0.203 249 Q C 1.754 177.761 176.000 0.012 0.000 0.976 249 Q CA 1.912 57.723 55.803 0.014 0.000 0.858 249 Q CB -0.564 28.179 28.738 0.007 0.000 0.907 249 Q HN 0.573 nan 8.270 nan 0.000 0.433 250 A N -1.387 121.446 122.820 0.022 0.000 2.238 250 A HA 0.437 4.757 4.320 0.000 0.000 0.208 250 A C 1.413 179.016 177.584 0.032 0.000 1.177 250 A CA 0.737 52.791 52.037 0.028 0.000 0.804 250 A CB -0.505 18.522 19.000 0.045 0.000 0.823 250 A HN 0.637 nan 8.150 nan 0.000 0.482 251 G N -1.041 107.777 108.800 0.029 0.000 2.157 251 G HA2 -0.196 3.764 3.960 0.000 0.000 0.239 251 G HA3 -0.196 3.764 3.960 0.000 0.000 0.239 251 G C 0.050 174.971 174.900 0.035 0.000 0.982 251 G CA 0.146 45.263 45.100 0.027 0.000 0.650 251 G HN 0.467 nan 8.290 nan 0.000 0.527 252 I N 2.472 123.072 120.570 0.049 0.000 2.307 252 I HA 0.343 4.513 4.170 0.000 0.000 0.287 252 I C 1.530 177.690 176.117 0.072 0.000 1.054 252 I CA 0.306 61.646 61.300 0.068 0.000 1.218 252 I CB 1.269 39.332 38.000 0.105 0.000 1.398 252 I HN 0.231 nan 8.210 nan 0.000 0.475 253 T N -0.715 113.872 114.554 0.055 0.000 2.971 253 T HA 0.086 4.436 4.350 0.000 0.000 0.252 253 T C 0.481 175.213 174.700 0.052 0.000 1.022 253 T CA -0.155 61.974 62.100 0.050 0.000 0.980 253 T CB 0.153 69.041 68.868 0.034 0.000 1.044 253 T HN 0.336 nan 8.240 nan 0.000 0.501 254 D N 1.263 121.691 120.400 0.047 0.000 2.359 254 D HA 0.304 4.944 4.640 0.000 0.000 0.230 254 D C 0.572 176.907 176.300 0.058 0.000 1.118 254 D CA -0.687 53.333 54.000 0.034 0.000 0.844 254 D CB 0.765 41.565 40.800 -0.000 0.000 1.059 254 D HN 0.259 nan 8.370 nan 0.000 0.493 255 L N 2.759 124.040 121.223 0.096 0.000 2.640 255 L HA 0.031 4.371 4.340 0.000 0.000 0.230 255 L C 2.171 179.120 176.870 0.133 0.000 1.123 255 L CA -0.040 54.929 54.840 0.215 0.000 0.900 255 L CB -0.026 42.164 42.059 0.219 0.000 1.146 255 L HN 0.334 nan 8.230 nan 0.000 0.484 256 S N 0.097 115.812 115.700 0.025 0.000 2.383 256 S HA -0.156 4.314 4.470 0.000 0.000 0.229 256 S C 2.012 176.585 174.600 -0.046 0.000 1.030 256 S CA 1.251 59.449 58.200 -0.003 0.000 1.002 256 S CB -0.806 62.383 63.200 -0.019 0.000 0.829 256 S HN 0.445 nan 8.310 nan 0.000 0.467 257 G N -0.476 108.230 108.800 -0.157 0.000 2.509 257 G HA2 -0.034 3.926 3.960 0.000 0.000 0.218 257 G HA3 -0.034 3.926 3.960 0.000 0.000 0.218 257 G C 0.866 175.616 174.900 -0.251 0.000 1.124 257 G CA 0.406 45.359 45.100 -0.244 0.000 0.776 257 G HN 0.635 nan 8.290 nan 0.000 0.547 258 Y N 0.805 121.092 120.300 -0.021 0.000 2.523 258 Y HA 0.486 5.036 4.550 0.000 0.000 0.279 258 Y C 1.930 177.813 175.900 -0.028 0.000 1.139 258 Y CA -0.755 57.330 58.100 -0.025 0.000 1.296 258 Y CB -0.110 38.334 38.460 -0.026 0.000 1.045 258 Y HN 0.193 nan 8.280 nan 0.000 0.538 259 A N 0.080 122.962 122.820 0.103 0.000 2.477 259 A HA 0.243 4.563 4.320 0.000 0.000 0.246 259 A C 1.402 179.001 177.584 0.026 0.000 1.078 259 A CA -0.155 51.913 52.037 0.051 0.000 0.770 259 A CB 0.320 19.337 19.000 0.028 0.000 1.011 259 A HN 0.183 nan 8.150 nan 0.000 0.494 260 V N 1.429 121.352 119.914 0.015 0.000 2.343 260 V HA -0.094 4.026 4.120 0.000 0.000 0.247 260 V C 0.818 176.910 176.094 -0.003 0.000 1.051 260 V CA 2.477 64.778 62.300 0.002 0.000 1.036 260 V CB -0.498 31.321 31.823 -0.006 0.000 0.654 260 V HN 0.935 nan 8.190 nan 0.000 0.451 261 D N -0.841 119.557 120.400 -0.003 0.000 2.386 261 D HA 0.222 4.862 4.640 0.000 0.000 0.247 261 D C -2.103 174.195 176.300 -0.003 0.000 1.336 261 D CA -1.953 52.043 54.000 -0.006 0.000 0.976 261 D CB 1.918 42.713 40.800 -0.008 0.000 1.257 261 D HN 0.088 nan 8.370 nan 0.000 0.570 262 P HA -0.075 nan 4.420 nan 0.000 0.234 262 P C 0.768 178.067 177.300 -0.002 0.000 1.167 262 P CA 0.665 63.764 63.100 -0.001 0.000 0.763 262 P CB 0.477 32.173 31.700 -0.007 0.000 0.835 263 Q N -1.013 118.784 119.800 -0.004 0.000 2.424 263 Q HA 0.071 4.411 4.340 0.000 0.000 0.204 263 Q C 0.700 176.698 176.000 -0.003 0.000 0.933 263 Q CA 0.224 56.025 55.803 -0.004 0.000 0.929 263 Q CB 0.252 28.986 28.738 -0.005 0.000 1.037 263 Q HN 0.265 nan 8.270 nan 0.000 0.511 264 R N 0.948 121.446 120.500 -0.003 0.000 2.410 264 R HA 0.431 4.771 4.340 0.000 0.000 0.288 264 R C -0.324 175.974 176.300 -0.003 0.000 1.051 264 R CA -0.249 55.849 56.100 -0.004 0.000 1.021 264 R CB 0.792 31.088 30.300 -0.007 0.000 1.032 264 R HN 0.037 nan 8.270 nan 0.000 0.481 265 A N 4.022 126.840 122.820 -0.003 0.000 2.520 265 A HA 0.160 4.480 4.320 0.000 0.000 0.245 265 A C 0.339 177.919 177.584 -0.006 0.000 1.072 265 A CA -0.120 51.916 52.037 -0.002 0.000 0.761 265 A CB -0.004 18.995 19.000 -0.001 0.000 1.004 265 A HN 0.610 nan 8.150 nan 0.000 0.499 266 L N 2.492 123.713 121.223 -0.005 0.000 2.371 266 L HA 0.272 4.612 4.340 0.000 0.000 0.272 266 L C 0.024 176.884 176.870 -0.017 0.000 1.124 266 L CA -0.321 54.512 54.840 -0.012 0.000 0.816 266 L CB 0.858 42.911 42.059 -0.009 0.000 1.129 266 L HN 0.586 nan 8.230 nan 0.000 0.448 267 L N 5.157 126.362 121.223 -0.029 0.000 2.319 267 L HA 0.286 4.626 4.340 0.000 0.000 0.280 267 L C -1.905 174.941 176.870 -0.040 0.000 1.099 267 L CA -1.796 53.023 54.840 -0.035 0.000 0.828 267 L CB 0.640 42.670 42.059 -0.048 0.000 1.150 267 L HN 0.355 nan 8.230 nan 0.000 0.442 268 P HA 0.032 nan 4.420 nan 0.000 0.271 268 P C -0.783 176.486 177.300 -0.051 0.000 1.216 268 P CA -0.369 62.718 63.100 -0.022 0.000 0.776 268 P CB 0.910 32.615 31.700 0.008 0.000 0.881 269 D N 1.320 121.686 120.400 -0.057 0.000 2.360 269 D HA 0.146 4.786 4.640 0.000 0.000 0.242 269 D C 0.349 176.603 176.300 -0.077 0.000 1.184 269 D CA -0.229 53.718 54.000 -0.089 0.000 0.930 269 D CB 0.384 41.101 40.800 -0.138 0.000 1.161 269 D HN 0.208 nan 8.370 nan 0.000 0.447 270 L N 2.101 123.246 121.223 -0.130 0.000 2.483 270 L HA -0.011 4.329 4.340 0.000 0.000 0.275 270 L C 0.467 177.189 176.870 -0.247 0.000 1.220 270 L CA -0.174 54.426 54.840 -0.399 0.000 0.833 270 L CB -0.093 41.571 42.059 -0.658 0.000 1.102 270 L HN 0.533 nan 8.230 nan 0.000 0.490 271 F N 0.570 120.106 119.950 -0.690 0.000 2.965 271 F HA -0.209 4.318 4.527 0.000 0.000 0.287 271 F C -0.361 175.099 175.800 -0.568 0.000 0.790 271 F CA 0.136 57.475 58.000 -1.101 0.000 1.279 271 F CB -1.972 36.640 39.000 -0.647 0.000 1.409 271 F HN 0.250 nan 8.300 nan 0.000 0.446 272 L N -0.068 121.075 121.223 -0.133 0.000 2.431 272 L HA 0.466 4.806 4.340 0.000 0.000 0.266 272 L C 0.401 177.535 176.870 0.439 0.000 0.978 272 L CA -1.084 53.927 54.840 0.284 0.000 0.822 272 L CB 1.913 44.124 42.059 0.255 0.000 1.310 272 L HN -0.158 nan 8.230 nan 0.000 0.409 273 E N 2.304 122.818 120.200 0.525 0.000 2.383 273 E HA 0.193 4.543 4.350 0.000 0.000 0.264 273 E C -0.598 176.137 176.600 0.224 0.000 1.050 273 E CA -0.081 56.540 56.400 0.368 0.000 0.896 273 E CB 1.263 31.098 29.700 0.224 0.000 0.982 273 E HN 0.508 nan 8.360 nan 0.000 0.424 274 E N 0.000 120.304 120.200 0.173 0.000 2.725 274 E HA 0.000 4.350 4.350 0.000 0.000 0.291 274 E CA 0.000 56.471 56.400 0.118 0.000 0.976 274 E CB 0.000 29.760 29.700 0.101 0.000 0.812 274 E HN 0.000 nan 8.360 nan 0.000 0.440