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 1cwh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.321 55.300 0.034 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 V N 3.381 123.316 119.914 0.034 0.000 2.557 2 V HA 0.064 4.184 4.120 -0.000 0.000 0.301 2 V C 0.413 176.537 176.094 0.050 0.000 1.026 2 V CA 0.323 62.645 62.300 0.037 0.000 1.137 2 V CB -0.460 31.379 31.823 0.027 0.000 0.917 2 V HN 0.813 nan 8.190 nan 0.000 0.484 3 N N 7.154 125.892 118.700 0.065 0.000 2.438 3 N HA 0.127 4.867 4.740 -0.000 0.000 0.267 3 N C -2.191 173.365 175.510 0.076 0.000 1.222 3 N CA -0.984 52.119 53.050 0.089 0.000 0.930 3 N CB 0.573 39.138 38.487 0.130 0.000 1.083 3 N HN 0.554 nan 8.380 nan 0.000 0.476 4 P HA 0.026 nan 4.420 nan 0.000 0.269 4 P C -0.689 176.655 177.300 0.073 0.000 1.215 4 P CA 0.044 63.184 63.100 0.066 0.000 0.780 4 P CB 0.848 32.586 31.700 0.063 0.000 0.898 5 T N 1.088 115.685 114.554 0.073 0.000 2.848 5 T HA 0.429 4.779 4.350 -0.000 0.000 0.285 5 T C -0.404 174.357 174.700 0.102 0.000 0.995 5 T CA -0.417 61.732 62.100 0.081 0.000 0.970 5 T CB 1.305 70.211 68.868 0.064 0.000 0.976 5 T HN 0.122 nan 8.240 nan 0.000 0.441 6 V N 3.951 123.940 119.914 0.124 0.000 2.864 6 V HA 0.817 4.937 4.120 -0.000 0.000 0.314 6 V C -1.086 175.089 176.094 0.134 0.000 1.073 6 V CA -0.945 61.414 62.300 0.098 0.000 0.956 6 V CB 1.818 33.698 31.823 0.096 0.000 1.023 6 V HN 0.861 nan 8.190 nan 0.000 0.435 7 F N 2.115 122.108 119.950 0.073 0.000 2.593 7 F HA 0.902 5.429 4.527 -0.000 0.000 0.320 7 F C -1.714 174.238 175.800 0.253 0.000 1.060 7 F CA -1.356 56.676 58.000 0.054 0.000 0.940 7 F CB 1.559 40.580 39.000 0.035 0.000 1.268 7 F HN 0.219 nan 8.300 nan 0.000 0.475 8 F N 1.208 121.318 119.950 0.267 0.000 2.529 8 F HA 0.398 4.925 4.527 -0.000 0.000 0.320 8 F C -0.816 175.190 175.800 0.342 0.000 1.118 8 F CA -1.509 56.637 58.000 0.243 0.000 0.915 8 F CB 1.781 41.002 39.000 0.368 0.000 1.161 8 F HN 0.436 nan 8.300 nan 0.000 0.445 9 D N 4.026 124.728 120.400 0.503 0.000 2.329 9 D HA 0.338 4.978 4.640 -0.000 0.000 0.232 9 D C 0.059 176.493 176.300 0.223 0.000 1.088 9 D CA -0.110 54.087 54.000 0.327 0.000 0.835 9 D CB 1.502 42.474 40.800 0.286 0.000 1.078 9 D HN 0.083 nan 8.370 nan 0.000 0.495 10 I N 1.551 122.228 120.570 0.179 0.000 2.440 10 I HA 0.530 4.700 4.170 -0.000 0.000 0.294 10 I C 0.599 176.750 176.117 0.057 0.000 0.995 10 I CA -0.829 60.545 61.300 0.123 0.000 1.306 10 I CB 0.887 38.944 38.000 0.094 0.000 1.407 10 I HN 0.270 nan 8.210 nan 0.000 0.501 11 A N 5.863 128.697 122.820 0.025 0.000 2.454 11 A HA 0.791 5.111 4.320 -0.000 0.000 0.302 11 A C -1.133 176.405 177.584 -0.076 0.000 1.079 11 A CA -0.518 51.511 52.037 -0.014 0.000 0.731 11 A CB 1.841 20.844 19.000 0.005 0.000 1.299 11 A HN 0.377 nan 8.150 nan 0.000 0.413 12 V N 1.862 121.703 119.914 -0.120 0.000 2.407 12 V HA 0.374 4.494 4.120 -0.000 0.000 0.291 12 V C -0.256 175.774 176.094 -0.107 0.000 1.018 12 V CA -0.005 62.165 62.300 -0.217 0.000 0.842 12 V CB 0.896 32.483 31.823 -0.393 0.000 0.996 12 V HN 1.071 nan 8.190 nan 0.000 0.426 13 D N 4.428 124.784 120.400 -0.074 0.000 2.701 13 D HA -0.190 4.450 4.640 -0.000 0.000 0.235 13 D C 1.358 177.648 176.300 -0.017 0.000 1.155 13 D CA 2.245 56.228 54.000 -0.029 0.000 0.649 13 D CB -0.930 39.865 40.800 -0.010 0.000 1.050 13 D HN 1.316 nan 8.370 nan 0.000 0.425 14 G N -1.136 107.653 108.800 -0.018 0.000 2.363 14 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.238 14 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.238 14 G C 0.168 175.066 174.900 -0.003 0.000 1.062 14 G CA 0.311 45.408 45.100 -0.006 0.000 0.629 14 G HN 0.448 nan 8.290 nan 0.000 0.514 15 E N 2.919 123.114 120.200 -0.007 0.000 2.324 15 E HA 0.273 4.623 4.350 -0.000 0.000 0.271 15 E C -1.983 174.614 176.600 -0.005 0.000 1.028 15 E CA -1.329 55.071 56.400 0.000 0.000 0.890 15 E CB 1.084 30.788 29.700 0.007 0.000 1.004 15 E HN 0.333 nan 8.360 nan 0.000 0.431 16 P HA -0.075 nan 4.420 nan 0.000 0.267 16 P C 0.214 177.520 177.300 0.010 0.000 1.200 16 P CA 0.083 63.191 63.100 0.013 0.000 0.772 16 P CB 0.934 32.645 31.700 0.020 0.000 0.855 17 L N 1.311 122.542 121.223 0.013 0.000 2.694 17 L HA 0.513 4.853 4.340 -0.000 0.000 0.228 17 L C 0.769 177.655 176.870 0.027 0.000 1.048 17 L CA 1.471 56.320 54.840 0.015 0.000 0.887 17 L CB 0.127 42.180 42.059 -0.009 0.000 1.265 17 L HN 0.766 nan 8.230 nan 0.000 0.492 18 G N -0.131 108.692 108.800 0.038 0.000 2.369 18 G HA2 0.152 4.112 3.960 -0.000 0.000 0.295 18 G HA3 0.152 4.112 3.960 -0.000 0.000 0.295 18 G C -1.584 173.357 174.900 0.068 0.000 1.298 18 G CA -0.582 44.541 45.100 0.038 0.000 0.940 18 G HN 0.209 nan 8.290 nan 0.000 0.536 19 R N -0.620 119.910 120.500 0.051 0.000 2.562 19 R HA 0.733 5.073 4.340 -0.000 0.000 0.298 19 R C -0.990 175.322 176.300 0.020 0.000 0.961 19 R CA -0.617 55.534 56.100 0.085 0.000 0.881 19 R CB 1.951 32.283 30.300 0.053 0.000 1.159 19 R HN 0.543 nan 8.270 nan 0.000 0.450 20 V N 3.259 123.184 119.914 0.019 0.000 2.555 20 V HA 0.477 4.597 4.120 -0.000 0.000 0.302 20 V C -0.406 175.442 176.094 -0.411 0.000 1.038 20 V CA -0.683 61.489 62.300 -0.213 0.000 0.887 20 V CB 1.687 33.382 31.823 -0.213 0.000 0.991 20 V HN 0.971 nan 8.190 nan 0.000 0.434 21 S N 3.561 118.946 115.700 -0.526 0.000 2.566 21 S HA 0.889 5.359 4.470 -0.000 0.000 0.298 21 S C -1.217 172.959 174.600 -0.707 0.000 1.083 21 S CA -0.611 57.316 58.200 -0.455 0.000 0.978 21 S CB 1.788 64.913 63.200 -0.124 0.000 1.073 21 S HN 0.326 nan 8.310 nan 0.000 0.491 22 F N 0.465 120.347 119.950 -0.115 0.000 2.551 22 F HA 0.533 5.060 4.527 -0.000 0.000 0.316 22 F C 0.262 175.971 175.800 -0.152 0.000 1.089 22 F CA -0.785 57.098 58.000 -0.194 0.000 0.915 22 F CB 1.872 40.683 39.000 -0.316 0.000 1.186 22 F HN 0.775 nan 8.300 nan 0.000 0.456 23 E N 3.680 123.875 120.200 -0.009 0.000 2.174 23 E HA 0.446 4.796 4.350 -0.000 0.000 0.282 23 E C -1.433 175.067 176.600 -0.166 0.000 0.992 23 E CA -0.468 55.929 56.400 -0.005 0.000 0.803 23 E CB 0.864 30.607 29.700 0.072 0.000 1.090 23 E HN 0.635 nan 8.360 nan 0.000 0.396 24 L N 5.142 126.320 121.223 -0.076 0.000 2.264 24 L HA 0.265 4.605 4.340 -0.000 0.000 0.289 24 L C -0.289 176.599 176.870 0.030 0.000 1.044 24 L CA -0.865 53.894 54.840 -0.134 0.000 0.807 24 L CB 0.468 42.565 42.059 0.063 0.000 1.192 24 L HN 0.644 nan 8.230 nan 0.000 0.425 25 F N 2.509 122.477 119.950 0.029 0.000 2.626 25 F HA 0.105 4.632 4.527 -0.000 0.000 0.374 25 F C 1.553 177.382 175.800 0.050 0.000 1.184 25 F CA -0.652 57.362 58.000 0.025 0.000 1.339 25 F CB -1.035 37.966 39.000 0.002 0.000 1.730 25 F HN 0.571 nan 8.300 nan 0.000 0.650 26 A N 0.361 123.307 122.820 0.210 0.000 2.259 26 A HA -0.150 4.170 4.320 -0.000 0.000 0.212 26 A C 1.947 179.595 177.584 0.106 0.000 1.178 26 A CA 1.348 53.468 52.037 0.138 0.000 0.734 26 A CB -0.605 18.456 19.000 0.102 0.000 0.774 26 A HN 0.525 nan 8.150 nan 0.000 0.481 27 D N -1.578 118.889 120.400 0.111 0.000 2.350 27 D HA 0.050 4.690 4.640 -0.000 0.000 0.213 27 D C 1.225 177.554 176.300 0.049 0.000 1.031 27 D CA 0.675 54.712 54.000 0.062 0.000 0.861 27 D CB 0.073 40.897 40.800 0.040 0.000 0.926 27 D HN 0.307 nan 8.370 nan 0.000 0.520 28 K N -0.425 120.024 120.400 0.082 0.000 2.462 28 K HA 0.172 4.492 4.320 -0.000 0.000 0.201 28 K C 0.173 176.816 176.600 0.073 0.000 1.268 28 K CA 0.421 56.743 56.287 0.059 0.000 0.933 28 K CB 1.873 34.400 32.500 0.044 0.000 1.162 28 K HN 0.066 nan 8.250 nan 0.000 0.527 29 V N -0.242 119.740 119.914 0.113 0.000 2.384 29 V HA 0.342 4.462 4.120 -0.000 0.000 0.257 29 V C -2.370 173.782 176.094 0.096 0.000 0.969 29 V CA -1.470 60.887 62.300 0.095 0.000 0.910 29 V CB 0.878 32.776 31.823 0.124 0.000 1.150 29 V HN -0.093 nan 8.190 nan 0.000 0.481 30 P HA -0.160 nan 4.420 nan 0.000 0.216 30 P C 1.456 178.788 177.300 0.052 0.000 1.150 30 P CA 1.441 64.575 63.100 0.058 0.000 0.837 30 P CB 0.659 32.379 31.700 0.034 0.000 0.786 31 K N -0.612 119.807 120.400 0.032 0.000 2.062 31 K HA -0.048 4.271 4.320 -0.000 0.000 0.205 31 K C 2.015 178.658 176.600 0.071 0.000 1.051 31 K CA 1.556 57.847 56.287 0.007 0.000 0.941 31 K CB -0.312 32.119 32.500 -0.115 0.000 0.719 31 K HN -0.005 nan 8.250 nan 0.000 0.440 32 T N 0.614 115.241 114.554 0.120 0.000 2.812 32 T HA -0.055 4.295 4.350 -0.000 0.000 0.264 32 T C 1.844 176.519 174.700 -0.041 0.000 1.042 32 T CA 1.143 63.312 62.100 0.115 0.000 1.140 32 T CB -0.220 68.685 68.868 0.062 0.000 0.870 32 T HN 0.350 nan 8.240 nan 0.000 0.445 33 A N 1.504 124.362 122.820 0.064 0.000 1.940 33 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 33 A C 2.209 179.860 177.584 0.113 0.000 1.176 33 A CA 2.007 54.133 52.037 0.148 0.000 0.631 33 A CB -0.524 18.572 19.000 0.160 0.000 0.814 33 A HN 0.466 nan 8.150 nan 0.000 0.446 34 E N 0.540 120.778 120.200 0.062 0.000 2.072 34 E HA -0.165 4.185 4.350 -0.000 0.000 0.190 34 E C 1.799 178.357 176.600 -0.070 0.000 0.982 34 E CA 1.467 57.877 56.400 0.016 0.000 0.803 34 E CB -0.458 29.264 29.700 0.036 0.000 0.755 34 E HN 0.606 nan 8.360 nan 0.000 0.453 35 N N -0.578 118.057 118.700 -0.109 0.000 2.061 35 N HA -0.213 4.527 4.740 -0.000 0.000 0.193 35 N C 1.641 177.089 175.510 -0.104 0.000 1.030 35 N CA 1.714 54.609 53.050 -0.257 0.000 0.856 35 N CB -0.583 37.740 38.487 -0.273 0.000 1.023 35 N HN 0.260 nan 8.380 nan 0.000 0.424 36 F N 1.257 121.142 119.950 -0.107 0.000 2.134 36 F HA 0.018 4.545 4.527 0.000 0.000 0.299 36 F C 2.579 178.374 175.800 -0.009 0.000 1.097 36 F CA 1.230 59.242 58.000 0.020 0.000 1.264 36 F CB -0.361 38.680 39.000 0.069 0.000 1.001 36 F HN 0.020 nan 8.300 nan 0.000 0.479 37 R N 0.269 120.783 120.500 0.022 0.000 2.080 37 R HA -0.189 4.151 4.340 -0.000 0.000 0.236 37 R C 2.315 178.494 176.300 -0.201 0.000 1.137 37 R CA 1.576 57.632 56.100 -0.072 0.000 0.943 37 R CB -0.782 29.513 30.300 -0.008 0.000 0.846 37 R HN 0.367 nan 8.270 nan 0.000 0.431 38 A N 0.672 123.351 122.820 -0.235 0.000 2.015 38 A HA -0.068 4.251 4.320 -0.000 0.000 0.219 38 A C 2.171 179.477 177.584 -0.462 0.000 1.163 38 A CA 0.907 52.751 52.037 -0.321 0.000 0.646 38 A CB -0.310 18.485 19.000 -0.341 0.000 0.806 38 A HN 0.327 nan 8.150 nan 0.000 0.448 39 L N -0.679 120.219 121.223 -0.542 0.000 2.217 39 L HA -0.086 4.254 4.340 -0.000 0.000 0.211 39 L C 2.640 179.121 176.870 -0.649 0.000 1.107 39 L CA 1.106 55.470 54.840 -0.793 0.000 0.783 39 L CB -0.242 41.161 42.059 -1.092 0.000 0.919 39 L HN 0.287 nan 8.230 nan 0.000 0.442 40 S N -0.758 114.687 115.700 -0.424 0.000 2.406 40 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 40 S C 2.050 176.503 174.600 -0.245 0.000 1.020 40 S CA 1.709 59.773 58.200 -0.226 0.000 0.965 40 S CB -0.230 62.811 63.200 -0.264 0.000 0.798 40 S HN 0.625 nan 8.310 nan 0.000 0.488 41 T N -1.424 112.972 114.554 -0.263 0.000 3.067 41 T HA 0.298 4.648 4.350 -0.000 0.000 0.261 41 T C 1.584 176.142 174.700 -0.237 0.000 1.110 41 T CA 0.933 62.906 62.100 -0.212 0.000 1.113 41 T CB -0.284 68.481 68.868 -0.172 0.000 0.917 41 T HN 0.533 nan 8.240 nan 0.000 0.499 42 G N 2.396 110.993 108.800 -0.340 0.000 2.153 42 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.252 42 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.252 42 G C 0.642 175.341 174.900 -0.335 0.000 0.994 42 G CA 0.658 45.533 45.100 -0.375 0.000 0.698 42 G HN 0.807 nan 8.290 nan 0.000 0.521 43 E N -0.349 119.661 120.200 -0.318 0.000 2.204 43 E HA -0.056 4.294 4.350 -0.000 0.000 0.194 43 E C 1.581 178.013 176.600 -0.279 0.000 0.989 43 E CA 0.901 57.154 56.400 -0.245 0.000 0.824 43 E CB -0.118 29.462 29.700 -0.199 0.000 0.756 43 E HN 0.303 nan 8.360 nan 0.000 0.477 44 K N 0.544 120.680 120.400 -0.440 0.000 2.522 44 K HA 0.096 4.416 4.320 -0.000 0.000 0.194 44 K C 0.958 177.397 176.600 -0.268 0.000 1.026 44 K CA 0.637 56.688 56.287 -0.393 0.000 1.119 44 K CB 0.281 32.417 32.500 -0.606 0.000 0.856 44 K HN 0.385 nan 8.250 nan 0.000 0.513 45 G N 1.900 110.543 108.800 -0.262 0.000 2.160 45 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 45 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 45 G C -0.177 174.701 174.900 -0.036 0.000 1.022 45 G CA 0.439 45.473 45.100 -0.109 0.000 0.741 45 G HN 0.394 nan 8.290 nan 0.000 0.508 46 F N -3.157 116.647 119.950 -0.244 0.000 2.703 46 F HA 0.794 5.321 4.527 -0.000 0.000 0.308 46 F C 0.258 175.688 175.800 -0.616 0.000 1.126 46 F CA -0.553 57.227 58.000 -0.367 0.000 0.959 46 F CB 0.870 39.714 39.000 -0.261 0.000 1.297 46 F HN 1.191 nan 8.300 nan 0.000 0.441 47 G N 0.657 108.955 108.800 -0.835 0.000 2.336 47 G HA2 0.197 4.157 3.960 -0.000 0.000 0.286 47 G HA3 0.197 4.157 3.960 -0.000 0.000 0.286 47 G C -1.421 172.997 174.900 -0.803 0.000 1.269 47 G CA -0.479 43.981 45.100 -1.067 0.000 0.873 47 G HN 0.652 nan 8.290 nan 0.000 0.494 48 Y N 0.645 120.719 120.300 -0.376 0.000 2.544 48 Y HA 0.287 4.837 4.550 -0.000 0.000 0.286 48 Y C 1.827 177.623 175.900 -0.173 0.000 1.141 48 Y CA 0.412 58.399 58.100 -0.188 0.000 1.299 48 Y CB 0.079 38.437 38.460 -0.171 0.000 1.030 48 Y HN 0.300 nan 8.280 nan 0.000 0.543 49 K N 0.320 120.692 120.400 -0.047 0.000 2.416 49 K HA 0.270 4.590 4.320 -0.000 0.000 0.283 49 K C 1.125 177.723 176.600 -0.003 0.000 1.037 49 K CA 1.009 57.273 56.287 -0.038 0.000 0.995 49 K CB -0.098 32.369 32.500 -0.054 0.000 0.938 49 K HN 0.469 nan 8.250 nan 0.000 0.475 50 G N 2.246 111.049 108.800 0.005 0.000 2.195 50 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.246 50 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.246 50 G C 0.081 175.011 174.900 0.050 0.000 0.984 50 G CA 0.366 45.480 45.100 0.022 0.000 0.633 50 G HN 0.796 nan 8.290 nan 0.000 0.525 51 S N -0.479 115.272 115.700 0.084 0.000 2.661 51 S HA 0.720 5.190 4.470 -0.000 0.000 0.265 51 S C 0.729 175.359 174.600 0.049 0.000 1.225 51 S CA 0.038 58.333 58.200 0.157 0.000 0.986 51 S CB 1.659 65.012 63.200 0.256 0.000 1.008 51 S HN 1.778 nan 8.310 nan 0.000 0.565 52 C N -1.248 118.098 119.300 0.076 0.000 2.779 52 C HA 0.815 5.275 4.460 -0.000 0.000 0.314 52 C C -0.694 174.280 174.990 -0.028 0.000 1.231 52 C CA -1.368 57.687 59.018 0.062 0.000 1.652 52 C CB -0.374 27.427 27.740 0.103 0.000 2.198 52 C HN 0.715 nan 8.230 nan 0.000 0.483 53 F N 2.610 122.567 119.950 0.011 0.000 2.438 53 F HA 0.295 4.822 4.527 -0.000 0.000 0.360 53 F C 2.010 177.784 175.800 -0.042 0.000 1.118 53 F CA 0.061 58.028 58.000 -0.054 0.000 1.164 53 F CB 0.390 39.358 39.000 -0.053 0.000 1.131 53 F HN 0.799 nan 8.300 nan 0.000 0.527 54 H N 2.275 121.391 119.070 0.077 0.000 2.575 54 H HA 0.238 4.794 4.556 -0.000 0.000 0.267 54 H C 0.286 175.654 175.328 0.066 0.000 0.966 54 H CA -0.080 56.007 56.048 0.065 0.000 1.165 54 H CB 0.414 30.192 29.762 0.027 0.000 1.433 54 H HN 0.522 nan 8.280 nan 0.000 0.544 55 R N 0.991 121.250 120.500 -0.402 0.000 2.518 55 R HA 0.482 4.822 4.340 -0.000 0.000 0.296 55 R C -1.896 174.332 176.300 -0.120 0.000 1.080 55 R CA -0.412 55.557 56.100 -0.219 0.000 0.922 55 R CB 1.189 31.300 30.300 -0.315 0.000 1.184 55 R HN 0.104 nan 8.270 nan 0.000 0.445 56 I N 6.371 126.928 120.570 -0.022 0.000 2.447 56 I HA 0.393 4.563 4.170 -0.000 0.000 0.287 56 I C -0.482 175.655 176.117 0.034 0.000 1.023 56 I CA -0.782 60.517 61.300 -0.001 0.000 1.083 56 I CB 2.155 40.173 38.000 0.030 0.000 1.245 56 I HN 0.530 nan 8.210 nan 0.000 0.434 57 I N 8.060 128.659 120.570 0.047 0.000 2.420 57 I HA 0.325 4.495 4.170 -0.000 0.000 0.282 57 I C -2.353 173.851 176.117 0.144 0.000 1.019 57 I CA -2.019 59.357 61.300 0.127 0.000 1.130 57 I CB 1.805 39.962 38.000 0.262 0.000 1.262 57 I HN 0.176 nan 8.210 nan 0.000 0.454 58 P HA -0.018 nan 4.420 nan 0.000 0.263 58 P C 0.906 178.289 177.300 0.139 0.000 1.175 58 P CA 0.857 64.016 63.100 0.098 0.000 0.761 58 P CB 0.516 32.253 31.700 0.062 0.000 0.794 59 G N 1.277 110.160 108.800 0.138 0.000 2.168 59 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.263 59 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.263 59 G C 0.262 175.335 174.900 0.287 0.000 0.977 59 G CA 0.331 45.531 45.100 0.167 0.000 0.659 59 G HN 0.530 nan 8.290 nan 0.000 0.533 60 F N 0.089 120.095 119.950 0.093 0.000 1.965 60 F HA 0.710 5.237 4.527 0.000 0.000 0.237 60 F C 0.414 176.277 175.800 0.104 0.000 1.132 60 F CA 1.469 59.539 58.000 0.117 0.000 1.272 60 F CB 0.177 39.241 39.000 0.107 0.000 1.657 60 F HN 0.558 nan 8.300 nan 0.000 0.525 61 M N -0.189 119.305 119.600 -0.176 0.000 2.895 61 M HA 0.501 4.981 4.480 -0.000 0.000 0.271 61 M C -2.028 174.179 176.300 -0.155 0.000 1.174 61 M CA -1.092 54.058 55.300 -0.250 0.000 0.816 61 M CB 1.719 33.971 32.600 -0.580 0.000 1.647 61 M HN -0.048 nan 8.290 nan 0.000 0.506 62 C N 1.331 120.616 119.300 -0.026 0.000 2.345 62 C HA 0.796 5.256 4.460 -0.000 0.000 0.323 62 C C -0.635 174.445 174.990 0.151 0.000 1.276 62 C CA -0.350 58.683 59.018 0.026 0.000 1.543 62 C CB 1.167 28.869 27.740 -0.064 0.000 2.211 62 C HN 0.843 nan 8.230 nan 0.000 0.493 63 Q N 1.763 121.592 119.800 0.048 0.000 2.316 63 Q HA 0.681 5.021 4.340 -0.000 0.000 0.264 63 Q C -0.103 175.698 176.000 -0.331 0.000 0.987 63 Q CA -0.050 55.665 55.803 -0.145 0.000 0.852 63 Q CB 1.856 30.424 28.738 -0.283 0.000 1.287 63 Q HN 1.008 nan 8.270 nan 0.000 0.448 64 G N 0.083 108.390 108.800 -0.822 0.000 2.815 64 G HA2 0.573 4.533 3.960 -0.000 0.000 0.305 64 G HA3 0.573 4.533 3.960 -0.000 0.000 0.305 64 G C 0.110 174.480 174.900 -0.882 0.000 1.277 64 G CA -0.096 44.421 45.100 -0.972 0.000 0.795 64 G HN 1.050 nan 8.290 nan 0.000 0.528 65 G N -0.697 107.853 108.800 -0.417 0.000 2.176 65 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.232 65 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.232 65 G C 0.195 175.264 174.900 0.281 0.000 0.986 65 G CA 0.753 45.997 45.100 0.239 0.000 0.643 65 G HN 1.004 nan 8.290 nan 0.000 0.522 66 D N 1.049 121.463 120.400 0.022 0.000 2.517 66 D HA 0.416 5.056 4.640 -0.000 0.000 0.220 66 D C 1.548 177.717 176.300 -0.218 0.000 1.158 66 D CA -0.887 52.998 54.000 -0.191 0.000 0.992 66 D CB -0.829 39.804 40.800 -0.280 0.000 1.058 66 D HN 0.369 nan 8.370 nan 0.000 0.516 67 F N 0.500 120.428 119.950 -0.037 0.000 2.748 67 F HA 0.135 4.662 4.527 -0.000 0.000 0.299 67 F C 1.593 177.231 175.800 -0.271 0.000 1.154 67 F CA -0.110 57.847 58.000 -0.072 0.000 1.446 67 F CB -0.510 38.537 39.000 0.079 0.000 1.112 67 F HN 0.011 nan 8.300 nan 0.000 0.584 68 T N 0.166 114.382 114.554 -0.562 0.000 2.781 68 T HA 0.054 4.404 4.350 -0.000 0.000 0.252 68 T C 1.896 176.326 174.700 -0.451 0.000 1.039 68 T CA 0.907 62.774 62.100 -0.387 0.000 1.147 68 T CB -0.008 68.614 68.868 -0.410 0.000 0.865 68 T HN 0.139 nan 8.240 nan 0.000 0.423 69 R N -0.131 120.070 120.500 -0.499 0.000 2.282 69 R HA 0.204 4.543 4.340 -0.000 0.000 0.195 69 R C 0.147 176.238 176.300 -0.348 0.000 0.909 69 R CA 0.238 56.127 56.100 -0.351 0.000 1.039 69 R CB -0.258 29.899 30.300 -0.239 0.000 1.015 69 R HN 0.639 nan 8.270 nan 0.000 0.513 70 H N 0.345 119.344 119.070 -0.117 0.000 3.010 70 H HA -0.171 4.385 4.556 -0.000 0.000 0.272 70 H C 0.178 175.408 175.328 -0.163 0.000 1.151 70 H CA 1.165 57.158 56.048 -0.091 0.000 1.159 70 H CB -1.633 28.116 29.762 -0.020 0.000 1.295 70 H HN 0.433 nan 8.280 nan 0.000 0.344 71 N N -1.993 116.519 118.700 -0.314 0.000 2.039 71 N HA 0.246 4.986 4.740 -0.000 0.000 0.228 71 N C 1.282 176.419 175.510 -0.623 0.000 1.369 71 N CA 0.584 53.420 53.050 -0.357 0.000 0.806 71 N CB 0.747 39.163 38.487 -0.119 0.000 1.190 71 N HN 0.463 nan 8.380 nan 0.000 0.506 72 G N -0.018 108.273 108.800 -0.848 0.000 2.232 72 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.226 72 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.226 72 G C 1.016 175.791 174.900 -0.208 0.000 0.996 72 G CA 0.802 45.631 45.100 -0.450 0.000 0.626 72 G HN 0.748 nan 8.290 nan 0.000 0.509 73 T N -1.296 113.137 114.554 -0.201 0.000 3.057 73 T HA 0.531 4.881 4.350 -0.000 0.000 0.254 73 T C 1.556 176.164 174.700 -0.153 0.000 1.094 73 T CA 1.454 63.472 62.100 -0.136 0.000 1.088 73 T CB 0.602 69.406 68.868 -0.108 0.000 0.934 73 T HN 1.342 nan 8.240 nan 0.000 0.497 74 G N -0.039 108.630 108.800 -0.218 0.000 2.890 74 G HA2 0.621 4.581 3.960 -0.000 0.000 0.189 74 G HA3 0.621 4.581 3.960 -0.000 0.000 0.189 74 G C 0.290 175.008 174.900 -0.304 0.000 1.342 74 G CA -0.411 44.535 45.100 -0.256 0.000 1.026 74 G HN 1.140 nan 8.290 nan 0.000 0.579 75 G N -1.212 107.301 108.800 -0.478 0.000 2.699 75 G HA2 0.408 4.368 3.960 -0.000 0.000 0.686 75 G HA3 0.408 4.368 3.960 -0.000 0.000 0.686 75 G C -0.593 174.053 174.900 -0.423 0.000 1.301 75 G CA 0.133 44.802 45.100 -0.719 0.000 0.816 75 G HN 1.380 nan 8.290 nan 0.000 0.595 76 K N -1.520 118.704 120.400 -0.293 0.000 2.575 76 K HA 0.778 5.098 4.320 -0.000 0.000 0.279 76 K C 0.019 176.735 176.600 0.194 0.000 0.969 76 K CA -0.314 55.950 56.287 -0.039 0.000 0.868 76 K CB 1.469 33.879 32.500 -0.151 0.000 1.457 76 K HN 1.665 nan 8.250 nan 0.000 0.426 77 S N 0.163 115.993 115.700 0.217 0.000 2.707 77 S HA 0.300 4.770 4.470 -0.000 0.000 0.276 77 S C 1.438 176.130 174.600 0.152 0.000 1.179 77 S CA -0.687 57.648 58.200 0.225 0.000 0.992 77 S CB 0.227 63.623 63.200 0.326 0.000 1.030 77 S HN 0.779 nan 8.310 nan 0.000 0.554 78 I N -2.105 118.382 120.570 -0.139 0.000 3.001 78 I HA 0.098 4.268 4.170 -0.000 0.000 0.268 78 I C 0.521 176.466 176.117 -0.286 0.000 1.267 78 I CA 0.649 61.852 61.300 -0.161 0.000 1.472 78 I CB -0.556 37.132 38.000 -0.519 0.000 1.089 78 I HN 0.574 nan 8.210 nan 0.000 0.468 79 Y N 2.454 122.746 120.300 -0.014 0.000 2.493 79 Y HA 0.620 5.170 4.550 -0.000 0.000 0.275 79 Y C 1.281 177.202 175.900 0.035 0.000 1.183 79 Y CA -0.282 57.799 58.100 -0.032 0.000 1.258 79 Y CB -0.324 38.060 38.460 -0.127 0.000 1.108 79 Y HN 0.362 nan 8.280 nan 0.000 0.521 80 G N 0.499 109.385 108.800 0.143 0.000 2.408 80 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.682 80 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.682 80 G C 0.635 175.597 174.900 0.104 0.000 1.303 80 G CA -0.287 44.873 45.100 0.100 0.000 0.966 80 G HN 0.075 nan 8.290 nan 0.000 0.560 81 E N 0.496 120.729 120.200 0.055 0.000 2.108 81 E HA -0.208 4.142 4.350 -0.000 0.000 0.203 81 E C 0.986 177.644 176.600 0.097 0.000 1.022 81 E CA 2.425 58.847 56.400 0.038 0.000 0.823 81 E CB -0.419 29.289 29.700 0.012 0.000 0.744 81 E HN 1.187 nan 8.360 nan 0.000 0.456 82 K N -1.004 119.486 120.400 0.150 0.000 2.522 82 K HA 0.579 4.899 4.320 -0.000 0.000 0.275 82 K C -0.789 175.999 176.600 0.313 0.000 1.006 82 K CA -0.911 55.488 56.287 0.186 0.000 0.890 82 K CB 1.679 34.223 32.500 0.074 0.000 1.475 82 K HN 0.067 nan 8.250 nan 0.000 0.441 83 F N -1.642 118.364 119.950 0.093 0.000 2.685 83 F HA 0.481 5.008 4.527 0.000 0.000 0.315 83 F C -0.766 175.052 175.800 0.030 0.000 1.126 83 F CA -1.119 56.921 58.000 0.067 0.000 0.950 83 F CB 0.965 40.040 39.000 0.126 0.000 1.360 83 F HN 0.644 nan 8.300 nan 0.000 0.469 84 E N 0.484 120.738 120.200 0.090 0.000 2.371 84 E HA 0.122 4.472 4.350 -0.000 0.000 0.257 84 E C -1.159 175.355 176.600 -0.144 0.000 1.134 84 E CA -0.292 56.088 56.400 -0.034 0.000 0.919 84 E CB 0.557 30.271 29.700 0.023 0.000 1.025 84 E HN 0.621 nan 8.360 nan 0.000 0.438 85 D N 1.847 122.167 120.400 -0.133 0.000 2.359 85 D HA -0.006 4.634 4.640 -0.000 0.000 0.250 85 D C 0.828 176.985 176.300 -0.238 0.000 1.264 85 D CA 0.146 54.016 54.000 -0.217 0.000 0.911 85 D CB 0.854 41.583 40.800 -0.118 0.000 1.056 85 D HN 0.638 nan 8.370 nan 0.000 0.499 86 E N 3.145 123.233 120.200 -0.187 0.000 2.058 86 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 86 E C -0.014 176.458 176.600 -0.213 0.000 0.997 86 E CA 1.181 57.507 56.400 -0.124 0.000 0.801 86 E CB 0.302 29.989 29.700 -0.023 0.000 0.746 86 E HN 0.636 nan 8.360 nan 0.000 0.450 87 N N -3.063 115.405 118.700 -0.388 0.000 3.348 87 N HA 0.105 4.845 4.740 -0.000 0.000 0.233 87 N C -1.469 173.675 175.510 -0.610 0.000 1.440 87 N CA -0.672 52.151 53.050 -0.379 0.000 0.887 87 N CB -0.010 38.403 38.487 -0.124 0.000 1.410 87 N HN -0.059 nan 8.380 nan 0.000 0.502 88 F N 0.155 120.138 119.950 0.055 0.000 2.879 88 F HA 0.541 5.068 4.527 0.000 0.000 0.354 88 F C 0.902 176.734 175.800 0.053 0.000 1.291 88 F CA -0.721 57.318 58.000 0.065 0.000 1.238 88 F CB -0.196 38.845 39.000 0.068 0.000 1.005 88 F HN 0.476 nan 8.300 nan 0.000 0.508 89 I N -0.394 120.240 120.570 0.107 0.000 2.286 89 I HA -0.150 4.020 4.170 -0.000 0.000 0.245 89 I C 0.804 176.967 176.117 0.077 0.000 1.104 89 I CA 0.984 62.334 61.300 0.083 0.000 1.397 89 I CB -0.044 37.979 38.000 0.038 0.000 1.072 89 I HN -0.024 nan 8.210 nan 0.000 0.417 90 L N 1.469 122.737 121.223 0.074 0.000 2.375 90 L HA 0.275 4.615 4.340 -0.000 0.000 0.271 90 L C 0.047 176.940 176.870 0.039 0.000 1.107 90 L CA -0.423 54.444 54.840 0.044 0.000 0.806 90 L CB 0.460 42.558 42.059 0.066 0.000 1.146 90 L HN -0.023 nan 8.230 nan 0.000 0.447 91 K N 0.268 120.677 120.400 0.015 0.000 2.280 91 K HA 0.402 4.722 4.320 -0.000 0.000 0.234 91 K C -0.772 175.794 176.600 -0.057 0.000 1.028 91 K CA -0.944 55.365 56.287 0.036 0.000 0.882 91 K CB 0.923 33.474 32.500 0.085 0.000 1.194 91 K HN 0.384 nan 8.250 nan 0.000 0.458 92 H N 0.621 119.715 119.070 0.040 0.000 2.914 92 H HA 0.095 4.651 4.556 -0.000 0.000 0.264 92 H C 0.791 176.120 175.328 0.002 0.000 1.433 92 H CA -0.003 56.048 56.048 0.005 0.000 1.342 92 H CB -0.078 29.669 29.762 -0.026 0.000 1.582 92 H HN 0.589 nan 8.280 nan 0.000 0.525 93 T N -0.879 113.712 114.554 0.062 0.000 3.067 93 T HA 0.332 4.682 4.350 -0.000 0.000 0.257 93 T C 1.144 175.877 174.700 0.056 0.000 1.105 93 T CA 0.358 62.491 62.100 0.055 0.000 1.104 93 T CB 0.484 69.372 68.868 0.034 0.000 0.925 93 T HN 0.612 nan 8.240 nan 0.000 0.498 94 G N 0.953 109.786 108.800 0.056 0.000 2.325 94 G HA2 0.468 4.428 3.960 -0.000 0.000 0.295 94 G HA3 0.468 4.428 3.960 -0.000 0.000 0.295 94 G C -3.313 171.620 174.900 0.056 0.000 1.274 94 G CA -1.117 44.018 45.100 0.059 0.000 0.857 94 G HN -0.002 nan 8.290 nan 0.000 0.499 95 P HA 0.360 nan 4.420 nan 0.000 0.267 95 P C 1.024 178.344 177.300 0.033 0.000 1.200 95 P CA 2.079 65.211 63.100 0.053 0.000 0.772 95 P CB 0.953 32.684 31.700 0.050 0.000 0.855 96 G N 1.819 110.636 108.800 0.027 0.000 2.241 96 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.244 96 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.244 96 G C 0.239 175.115 174.900 -0.040 0.000 0.998 96 G CA -0.476 44.629 45.100 0.008 0.000 0.621 96 G HN 0.466 nan 8.290 nan 0.000 0.519 97 I N 1.403 121.937 120.570 -0.059 0.000 2.683 97 I HA 0.288 4.458 4.170 -0.000 0.000 0.286 97 I C 0.637 176.567 176.117 -0.313 0.000 1.175 97 I CA -0.285 60.917 61.300 -0.164 0.000 1.429 97 I CB 0.837 38.766 38.000 -0.118 0.000 1.371 97 I HN 0.243 nan 8.210 nan 0.000 0.569 98 L N 6.798 127.683 121.223 -0.563 0.000 2.295 98 L HA 0.537 4.877 4.340 -0.000 0.000 0.285 98 L C -0.077 176.197 176.870 -0.992 0.000 1.035 98 L CA 0.478 54.806 54.840 -0.854 0.000 0.806 98 L CB 1.505 42.823 42.059 -1.235 0.000 1.214 98 L HN 0.684 nan 8.230 nan 0.000 0.426 99 S N 4.544 119.765 115.700 -0.800 0.000 2.596 99 S HA 0.699 5.169 4.470 -0.000 0.000 0.270 99 S C -1.120 173.459 174.600 -0.035 0.000 1.155 99 S CA -0.856 57.093 58.200 -0.418 0.000 0.827 99 S CB 1.181 64.001 63.200 -0.633 0.000 1.130 99 S HN 0.530 nan 8.310 nan 0.000 0.467 100 M N 2.963 122.772 119.600 0.348 0.000 2.188 100 M HA 0.479 4.959 4.480 -0.000 0.000 0.357 100 M C 0.393 177.064 176.300 0.618 0.000 1.204 100 M CA -0.410 55.143 55.300 0.421 0.000 1.095 100 M CB 0.486 33.224 32.600 0.229 0.000 1.604 100 M HN 0.796 nan 8.290 nan 0.000 0.464 101 A N 5.181 128.334 122.820 0.555 0.000 2.322 101 A HA 0.685 5.005 4.320 -0.000 0.000 0.269 101 A C 0.143 177.935 177.584 0.346 0.000 1.094 101 A CA -0.495 51.827 52.037 0.475 0.000 0.807 101 A CB 0.522 19.695 19.000 0.290 0.000 1.047 101 A HN 1.006 nan 8.150 nan 0.000 0.487 102 N N -1.086 117.802 118.700 0.312 0.000 3.243 102 N HA 0.574 5.314 4.740 -0.000 0.000 0.280 102 N C -0.580 175.000 175.510 0.116 0.000 1.545 102 N CA -0.221 52.921 53.050 0.152 0.000 0.854 102 N CB 1.680 40.213 38.487 0.076 0.000 1.612 102 N HN 0.620 nan 8.380 nan 0.000 0.577 103 A N -0.816 122.038 122.820 0.057 0.000 2.631 103 A HA 0.692 5.012 4.320 -0.000 0.000 0.294 103 A C 0.583 178.181 177.584 0.024 0.000 1.156 103 A CA 0.292 52.355 52.037 0.043 0.000 0.963 103 A CB -0.639 18.377 19.000 0.027 0.000 1.202 103 A HN 1.302 nan 8.150 nan 0.000 0.523 104 G N -0.503 108.304 108.800 0.012 0.000 2.334 104 G HA2 0.230 4.190 3.960 -0.000 0.000 0.315 104 G HA3 0.230 4.190 3.960 -0.000 0.000 0.315 104 G C -3.463 171.432 174.900 -0.008 0.000 1.284 104 G CA -0.811 44.287 45.100 -0.004 0.000 0.985 104 G HN 0.012 nan 8.290 nan 0.000 0.504 105 P HA 0.195 nan 4.420 nan 0.000 0.265 105 P C 0.023 177.329 177.300 0.010 0.000 1.193 105 P CA 0.479 63.592 63.100 0.022 0.000 0.765 105 P CB 0.156 31.874 31.700 0.029 0.000 0.823 106 N N 0.527 119.228 118.700 0.001 0.000 2.725 106 N HA -0.137 4.603 4.740 -0.000 0.000 0.251 106 N C -0.161 175.319 175.510 -0.049 0.000 1.031 106 N CA 1.474 54.501 53.050 -0.039 0.000 0.720 106 N CB -1.889 36.593 38.487 -0.009 0.000 0.930 106 N HN 0.543 nan 8.380 nan 0.000 0.543 107 T N -3.956 110.560 114.554 -0.063 0.000 3.296 107 T HA 0.142 4.492 4.350 -0.000 0.000 0.285 107 T C 0.297 174.949 174.700 -0.080 0.000 1.014 107 T CA -0.628 61.445 62.100 -0.044 0.000 0.920 107 T CB 0.416 69.279 68.868 -0.009 0.000 1.143 107 T HN 0.072 nan 8.240 nan 0.000 0.522 108 N N 1.580 120.139 118.700 -0.235 0.000 2.483 108 N HA 0.331 5.071 4.740 -0.000 0.000 0.264 108 N C 0.809 176.249 175.510 -0.117 0.000 1.197 108 N CA 0.478 53.336 53.050 -0.321 0.000 0.927 108 N CB 1.603 39.530 38.487 -0.934 0.000 1.065 108 N HN 0.549 nan 8.380 nan 0.000 0.461 109 G N 0.462 109.308 108.800 0.076 0.000 2.667 109 G HA2 0.044 4.004 3.960 -0.000 0.000 0.209 109 G HA3 0.044 4.004 3.960 -0.000 0.000 0.209 109 G C 0.668 175.767 174.900 0.332 0.000 1.963 109 G CA 0.068 45.292 45.100 0.208 0.000 0.728 109 G HN 0.538 nan 8.290 nan 0.000 0.807 110 S N -0.858 115.018 115.700 0.294 0.000 2.604 110 S HA 0.289 4.759 4.470 -0.000 0.000 0.235 110 S C 0.660 175.631 174.600 0.618 0.000 1.043 110 S CA -0.187 58.310 58.200 0.495 0.000 0.997 110 S CB 0.249 63.765 63.200 0.526 0.000 0.956 110 S HN 0.383 nan 8.310 nan 0.000 0.535 111 Q N 1.263 121.278 119.800 0.358 0.000 2.327 111 Q HA 0.541 4.881 4.340 -0.000 0.000 0.254 111 Q C -0.789 175.442 176.000 0.385 0.000 0.952 111 Q CA -0.172 55.791 55.803 0.267 0.000 0.884 111 Q CB 0.676 29.495 28.738 0.135 0.000 1.224 111 Q HN 0.649 nan 8.270 nan 0.000 0.422 112 F N -0.044 120.073 119.950 0.278 0.000 2.692 112 F HA 0.801 5.327 4.527 -0.000 0.000 0.320 112 F C -1.368 174.621 175.800 0.314 0.000 1.123 112 F CA -1.660 56.511 58.000 0.286 0.000 0.961 112 F CB 1.117 40.269 39.000 0.253 0.000 1.383 112 F HN 0.403 nan 8.300 nan 0.000 0.483 113 F N -0.337 119.756 119.950 0.238 0.000 2.619 113 F HA 0.791 5.318 4.527 -0.000 0.000 0.308 113 F C -1.775 174.128 175.800 0.171 0.000 1.097 113 F CA -2.034 56.023 58.000 0.094 0.000 0.953 113 F CB 1.250 40.178 39.000 -0.119 0.000 1.287 113 F HN 0.480 nan 8.300 nan 0.000 0.446 114 I N 2.803 123.542 120.570 0.282 0.000 2.312 114 I HA 0.308 4.478 4.170 -0.000 0.000 0.290 114 I C -0.488 175.707 176.117 0.130 0.000 1.008 114 I CA -0.629 60.756 61.300 0.142 0.000 1.226 114 I CB 0.981 39.133 38.000 0.254 0.000 1.371 114 I HN 0.660 nan 8.210 nan 0.000 0.468 115 C N 4.044 123.392 119.300 0.080 0.000 2.637 115 C HA 0.172 4.632 4.460 -0.000 0.000 0.418 115 C C 1.741 176.788 174.990 0.095 0.000 1.319 115 C CA -0.303 58.791 59.018 0.127 0.000 1.949 115 C CB -0.062 27.755 27.740 0.129 0.000 2.639 115 C HN 0.857 nan 8.230 nan 0.000 0.594 116 T N -1.057 113.561 114.554 0.107 0.000 3.174 116 T HA 0.559 4.909 4.350 -0.000 0.000 0.269 116 T C -0.001 174.771 174.700 0.120 0.000 1.017 116 T CA 0.291 62.449 62.100 0.097 0.000 0.899 116 T CB 0.017 68.937 68.868 0.087 0.000 1.077 116 T HN 1.071 nan 8.240 nan 0.000 0.552 117 A N 0.766 123.672 122.820 0.144 0.000 2.586 117 A HA 0.667 4.987 4.320 -0.000 0.000 0.290 117 A C -1.206 176.458 177.584 0.132 0.000 1.086 117 A CA -1.172 50.957 52.037 0.154 0.000 0.665 117 A CB 1.052 20.184 19.000 0.220 0.000 1.279 117 A HN 0.249 nan 8.150 nan 0.000 0.423 118 K N 0.928 121.398 120.400 0.117 0.000 2.339 118 K HA 0.380 4.700 4.320 -0.000 0.000 0.286 118 K C -0.150 176.436 176.600 -0.023 0.000 1.050 118 K CA 0.745 57.078 56.287 0.078 0.000 0.956 118 K CB 0.265 32.822 32.500 0.095 0.000 0.990 118 K HN 0.747 nan 8.250 nan 0.000 0.475 119 T N 1.469 115.906 114.554 -0.195 0.000 3.444 119 T HA 0.169 4.519 4.350 -0.000 0.000 0.265 119 T C 0.230 174.470 174.700 -0.766 0.000 1.537 119 T CA -0.770 60.791 62.100 -0.897 0.000 1.530 119 T CB 0.444 68.906 68.868 -0.676 0.000 0.958 119 T HN 0.565 nan 8.240 nan 0.000 0.684 120 E N 1.091 121.136 120.200 -0.258 0.000 2.171 120 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 120 E C 1.292 177.923 176.600 0.053 0.000 0.997 120 E CA 1.584 57.989 56.400 0.009 0.000 0.810 120 E CB -0.908 28.884 29.700 0.154 0.000 0.738 120 E HN 0.996 nan 8.360 nan 0.000 0.467 121 W N 0.489 121.797 121.300 0.014 0.000 2.538 121 W HA 0.068 4.728 4.660 -0.000 0.000 0.254 121 W C 1.010 177.523 176.519 -0.010 0.000 1.249 121 W CA 0.257 57.597 57.345 -0.008 0.000 1.253 121 W CB -0.414 29.023 29.460 -0.038 0.000 1.130 121 W HN -0.036 nan 8.180 nan 0.000 0.618 122 L N 0.843 121.869 121.223 -0.328 0.000 2.585 122 L HA 0.128 4.468 4.340 -0.000 0.000 0.226 122 L C 0.310 177.145 176.870 -0.059 0.000 1.113 122 L CA -0.173 54.522 54.840 -0.242 0.000 0.876 122 L CB -0.671 40.999 42.059 -0.648 0.000 1.072 122 L HN -0.244 nan 8.230 nan 0.000 0.468 123 D N 1.130 121.546 120.400 0.026 0.000 2.493 123 D HA 0.209 4.849 4.640 -0.000 0.000 0.240 123 D C 1.314 177.626 176.300 0.021 0.000 1.142 123 D CA 1.377 55.493 54.000 0.194 0.000 0.872 123 D CB 1.079 41.977 40.800 0.164 0.000 1.173 123 D HN 0.271 nan 8.370 nan 0.000 0.467 124 G N 2.592 111.358 108.800 -0.057 0.000 2.245 124 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.264 124 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.264 124 G C 1.138 175.411 174.900 -1.046 0.000 0.985 124 G CA 0.717 45.459 45.100 -0.596 0.000 0.625 124 G HN 0.539 nan 8.290 nan 0.000 0.536 125 K N -0.598 119.537 120.400 -0.442 0.000 2.313 125 K HA 0.180 4.500 4.320 -0.000 0.000 0.197 125 K C 0.488 176.917 176.600 -0.285 0.000 1.061 125 K CA 0.275 56.320 56.287 -0.402 0.000 0.980 125 K CB 0.356 32.737 32.500 -0.199 0.000 0.888 125 K HN 0.526 nan 8.250 nan 0.000 0.502 126 H N 0.325 119.591 119.070 0.326 0.000 2.572 126 H HA 0.240 4.796 4.556 -0.000 0.000 0.359 126 H C -0.806 174.927 175.328 0.674 0.000 1.134 126 H CA -0.799 55.570 56.048 0.535 0.000 1.187 126 H CB 2.251 32.341 29.762 0.547 0.000 1.597 126 H HN -0.248 nan 8.280 nan 0.000 0.524 127 V N 3.933 124.168 119.914 0.534 0.000 2.405 127 V HA 0.017 4.137 4.120 -0.000 0.000 0.264 127 V C 0.569 176.817 176.094 0.257 0.000 1.048 127 V CA -0.449 62.006 62.300 0.258 0.000 0.966 127 V CB 0.662 32.484 31.823 -0.001 0.000 1.015 127 V HN 0.402 nan 8.190 nan 0.000 0.477 128 V N 7.180 127.163 119.914 0.115 0.000 2.488 128 V HA 0.228 4.348 4.120 -0.000 0.000 0.277 128 V C 0.504 176.661 176.094 0.106 0.000 1.046 128 V CA 0.197 62.460 62.300 -0.062 0.000 0.986 128 V CB 0.659 32.358 31.823 -0.207 0.000 0.989 128 V HN 0.936 nan 8.190 nan 0.000 0.475 129 F N 2.011 121.826 119.950 -0.225 0.000 2.880 129 F HA 0.814 5.341 4.527 -0.000 0.000 0.328 129 F C 0.389 175.781 175.800 -0.680 0.000 1.146 129 F CA -0.135 57.722 58.000 -0.238 0.000 1.135 129 F CB 0.191 39.083 39.000 -0.180 0.000 1.151 129 F HN 0.582 nan 8.300 nan 0.000 0.523 130 G N 1.002 108.920 108.800 -1.470 0.000 2.430 130 G HA2 0.520 4.480 3.960 -0.000 0.000 0.300 130 G HA3 0.520 4.480 3.960 -0.000 0.000 0.300 130 G C -2.139 172.024 174.900 -1.230 0.000 1.330 130 G CA -0.768 43.244 45.100 -1.814 0.000 0.813 130 G HN 0.429 nan 8.290 nan 0.000 0.487 131 K N -1.374 118.600 120.400 -0.710 0.000 2.556 131 K HA 0.702 5.022 4.320 -0.000 0.000 0.274 131 K C -1.130 175.421 176.600 -0.081 0.000 0.966 131 K CA -0.971 55.170 56.287 -0.243 0.000 0.865 131 K CB 2.034 34.538 32.500 0.006 0.000 1.444 131 K HN 0.445 nan 8.250 nan 0.000 0.433 132 V N 2.973 122.876 119.914 -0.019 0.000 2.529 132 V HA -0.008 4.112 4.120 -0.000 0.000 0.292 132 V C 1.183 177.215 176.094 -0.103 0.000 1.028 132 V CA 0.282 62.523 62.300 -0.097 0.000 1.074 132 V CB 0.857 32.629 31.823 -0.084 0.000 0.958 132 V HN 0.849 nan 8.190 nan 0.000 0.481 133 K N 3.175 123.481 120.400 -0.157 0.000 2.121 133 K HA 0.202 4.522 4.320 -0.000 0.000 0.203 133 K C 0.586 177.128 176.600 -0.096 0.000 1.041 133 K CA 0.537 56.769 56.287 -0.092 0.000 0.969 133 K CB 0.413 32.867 32.500 -0.076 0.000 0.799 133 K HN 0.765 nan 8.250 nan 0.000 0.456 134 E N -1.818 118.297 120.200 -0.143 0.000 2.314 134 E HA 0.350 4.700 4.350 -0.000 0.000 0.272 134 E C -1.020 175.496 176.600 -0.140 0.000 0.884 134 E CA -0.026 56.307 56.400 -0.110 0.000 0.753 134 E CB 2.048 31.696 29.700 -0.086 0.000 1.213 134 E HN 0.390 nan 8.360 nan 0.000 0.432 135 G N 2.603 111.348 108.800 -0.092 0.000 2.135 135 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.183 135 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.183 135 G C 0.583 175.444 174.900 -0.065 0.000 1.004 135 G CA 0.302 45.355 45.100 -0.079 0.000 0.677 135 G HN 0.516 nan 8.290 nan 0.000 0.512 136 M N 1.991 121.559 119.600 -0.054 0.000 2.213 136 M HA -0.017 4.463 4.480 -0.000 0.000 0.263 136 M C 2.376 178.673 176.300 -0.006 0.000 1.062 136 M CA 2.386 57.670 55.300 -0.026 0.000 1.105 136 M CB -0.449 32.141 32.600 -0.017 0.000 1.385 136 M HN 0.543 nan 8.290 nan 0.000 0.417 137 N N -0.094 118.603 118.700 -0.005 0.000 2.331 137 N HA -0.140 4.600 4.740 -0.000 0.000 0.180 137 N C 1.487 177.006 175.510 0.015 0.000 1.019 137 N CA 1.418 54.473 53.050 0.007 0.000 0.881 137 N CB -0.753 37.737 38.487 0.006 0.000 0.972 137 N HN 0.375 nan 8.380 nan 0.000 0.435 138 I N 0.841 121.416 120.570 0.008 0.000 2.353 138 I HA -0.121 4.049 4.170 -0.000 0.000 0.248 138 I C 2.332 178.459 176.117 0.016 0.000 1.119 138 I CA 0.440 61.750 61.300 0.018 0.000 1.417 138 I CB -0.182 37.827 38.000 0.015 0.000 1.078 138 I HN -0.093 nan 8.210 nan 0.000 0.421 139 V N 0.178 120.097 119.914 0.008 0.000 2.358 139 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 139 V C 2.288 178.393 176.094 0.017 0.000 1.047 139 V CA 1.685 63.987 62.300 0.003 0.000 1.035 139 V CB -0.666 31.170 31.823 0.022 0.000 0.658 139 V HN 0.436 nan 8.190 nan 0.000 0.452 140 E N 0.463 120.679 120.200 0.028 0.000 2.153 140 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 140 E C 2.275 178.906 176.600 0.051 0.000 0.988 140 E CA 1.239 57.660 56.400 0.036 0.000 0.811 140 E CB -0.310 29.408 29.700 0.030 0.000 0.746 140 E HN 0.611 nan 8.360 nan 0.000 0.466 141 A N 0.804 123.665 122.820 0.068 0.000 1.969 141 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 141 A C 2.092 179.819 177.584 0.237 0.000 1.169 141 A CA 1.102 53.215 52.037 0.126 0.000 0.635 141 A CB -0.340 18.743 19.000 0.138 0.000 0.810 141 A HN 0.132 nan 8.150 nan 0.000 0.445 142 M N -0.673 119.020 119.600 0.155 0.000 2.229 142 M HA -0.134 4.346 4.480 -0.000 0.000 0.264 142 M C 1.835 178.253 176.300 0.196 0.000 1.063 142 M CA 1.302 56.699 55.300 0.162 0.000 1.114 142 M CB -0.357 32.191 32.600 -0.087 0.000 1.387 142 M HN 0.455 nan 8.290 nan 0.000 0.420 143 E N 0.063 120.323 120.200 0.099 0.000 2.160 143 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 143 E C 1.951 178.592 176.600 0.067 0.000 0.991 143 E CA 1.008 57.451 56.400 0.072 0.000 0.810 143 E CB -0.148 29.582 29.700 0.050 0.000 0.742 143 E HN 0.397 nan 8.360 nan 0.000 0.466 144 R N -0.414 120.107 120.500 0.035 0.000 2.237 144 R HA -0.060 4.280 4.340 -0.000 0.000 0.219 144 R C 1.057 177.210 176.300 -0.245 0.000 1.080 144 R CA 0.706 56.729 56.100 -0.129 0.000 0.995 144 R CB 0.060 30.223 30.300 -0.229 0.000 0.875 144 R HN 0.110 nan 8.270 nan 0.000 0.462 145 F N -1.243 118.705 119.950 -0.002 0.000 2.765 145 F HA 0.300 4.827 4.527 -0.000 0.000 0.302 145 F C 1.452 177.258 175.800 0.009 0.000 1.111 145 F CA -0.078 57.924 58.000 0.004 0.000 1.359 145 F CB 0.210 39.212 39.000 0.003 0.000 1.097 145 F HN -0.029 nan 8.300 nan 0.000 0.577 146 G N -0.499 108.380 108.800 0.132 0.000 2.671 146 G HA2 0.597 4.557 3.960 -0.000 0.000 0.275 146 G HA3 0.597 4.557 3.960 -0.000 0.000 0.275 146 G C -0.674 174.262 174.900 0.060 0.000 1.368 146 G CA -0.190 44.967 45.100 0.094 0.000 1.044 146 G HN 0.164 nan 8.290 nan 0.000 0.543 147 S N -2.306 113.428 115.700 0.057 0.000 2.656 147 S HA 0.450 4.920 4.470 -0.000 0.000 0.273 147 S C 0.784 175.416 174.600 0.054 0.000 1.168 147 S CA -0.830 57.397 58.200 0.046 0.000 0.817 147 S CB 1.878 65.103 63.200 0.042 0.000 1.146 147 S HN 0.362 nan 8.310 nan 0.000 0.475 148 R N 1.763 122.289 120.500 0.044 0.000 2.139 148 R HA -0.108 4.232 4.340 -0.000 0.000 0.243 148 R C 1.382 177.715 176.300 0.055 0.000 1.145 148 R CA 1.960 58.088 56.100 0.046 0.000 0.976 148 R CB -0.913 29.403 30.300 0.026 0.000 0.866 148 R HN 0.876 nan 8.270 nan 0.000 0.449 149 N N -0.894 117.835 118.700 0.049 0.000 2.270 149 N HA -0.014 4.726 4.740 -0.000 0.000 0.198 149 N C 0.876 176.421 175.510 0.060 0.000 1.117 149 N CA 0.971 54.052 53.050 0.051 0.000 0.845 149 N CB 0.623 39.134 38.487 0.040 0.000 0.980 149 N HN 0.231 nan 8.380 nan 0.000 0.486 150 G N 0.647 109.484 108.800 0.062 0.000 2.179 150 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 150 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 150 G C -0.073 174.859 174.900 0.054 0.000 0.977 150 G CA 0.304 45.436 45.100 0.053 0.000 0.641 150 G HN 0.553 nan 8.290 nan 0.000 0.533 151 K N 1.698 122.135 120.400 0.061 0.000 2.326 151 K HA 0.462 4.782 4.320 -0.000 0.000 0.275 151 K C 0.876 177.523 176.600 0.079 0.000 1.018 151 K CA 0.513 56.842 56.287 0.070 0.000 0.962 151 K CB 0.283 32.821 32.500 0.062 0.000 0.953 151 K HN 0.340 nan 8.250 nan 0.000 0.475 152 T N -0.520 114.089 114.554 0.093 0.000 2.902 152 T HA 0.111 4.461 4.350 -0.000 0.000 0.283 152 T C 1.160 175.936 174.700 0.127 0.000 1.009 152 T CA -0.631 61.542 62.100 0.122 0.000 1.051 152 T CB 1.610 70.552 68.868 0.124 0.000 0.999 152 T HN 0.552 nan 8.240 nan 0.000 0.474 153 S N 0.654 116.455 115.700 0.168 0.000 2.489 153 S HA 0.146 4.615 4.470 -0.000 0.000 0.228 153 S C 0.443 175.153 174.600 0.183 0.000 0.995 153 S CA 0.145 58.438 58.200 0.155 0.000 0.934 153 S CB -0.363 62.920 63.200 0.138 0.000 0.771 153 S HN 0.680 nan 8.310 nan 0.000 0.522 154 K N 0.663 121.184 120.400 0.202 0.000 2.509 154 K HA 0.495 4.815 4.320 -0.000 0.000 0.266 154 K C -1.370 175.250 176.600 0.034 0.000 0.987 154 K CA -0.692 55.658 56.287 0.106 0.000 0.868 154 K CB 1.670 34.216 32.500 0.076 0.000 1.421 154 K HN 0.032 nan 8.250 nan 0.000 0.444 155 K N 2.401 122.806 120.400 0.007 0.000 2.349 155 K HA 0.232 4.552 4.320 -0.000 0.000 0.289 155 K C -0.609 175.969 176.600 -0.037 0.000 1.064 155 K CA -0.263 56.028 56.287 0.006 0.000 0.947 155 K CB 0.263 32.766 32.500 0.005 0.000 1.007 155 K HN 0.343 nan 8.250 nan 0.000 0.478 156 I N 5.449 126.013 120.570 -0.010 0.000 2.297 156 I HA 0.106 4.276 4.170 -0.000 0.000 0.291 156 I C 0.506 176.693 176.117 0.116 0.000 1.033 156 I CA -0.256 61.032 61.300 -0.019 0.000 1.253 156 I CB 0.203 38.192 38.000 -0.018 0.000 1.396 156 I HN 0.687 nan 8.210 nan 0.000 0.476 157 T N 3.908 118.508 114.554 0.075 0.000 2.942 157 T HA 0.711 5.061 4.350 -0.000 0.000 0.289 157 T C -0.010 174.744 174.700 0.091 0.000 1.044 157 T CA -0.761 61.392 62.100 0.088 0.000 1.023 157 T CB 2.039 70.926 68.868 0.032 0.000 1.123 157 T HN 0.256 nan 8.240 nan 0.000 0.512 158 I N 2.408 122.989 120.570 0.018 0.000 2.269 158 I HA 0.331 4.501 4.170 -0.000 0.000 0.293 158 I C 1.543 177.656 176.117 -0.007 0.000 1.106 158 I CA -0.680 60.587 61.300 -0.055 0.000 1.248 158 I CB 0.664 38.455 38.000 -0.349 0.000 1.444 158 I HN 0.969 nan 8.210 nan 0.000 0.497 159 A N 4.258 127.107 122.820 0.047 0.000 1.969 159 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 159 A C 0.705 178.329 177.584 0.068 0.000 1.169 159 A CA 1.317 53.384 52.037 0.051 0.000 0.635 159 A CB -0.099 18.938 19.000 0.062 0.000 0.810 159 A HN 0.665 nan 8.150 nan 0.000 0.445 160 D N -2.857 117.611 120.400 0.113 0.000 2.655 160 D HA 0.515 5.155 4.640 -0.000 0.000 0.229 160 D C -1.152 175.218 176.300 0.117 0.000 1.229 160 D CA -0.032 54.049 54.000 0.135 0.000 0.807 160 D CB 1.753 42.691 40.800 0.230 0.000 1.514 160 D HN 0.448 nan 8.370 nan 0.000 0.444 161 C N 0.745 120.001 119.300 -0.073 0.000 3.239 161 C HA 1.131 5.591 4.460 -0.000 0.000 0.317 161 C C 0.189 174.793 174.990 -0.644 0.000 1.310 161 C CA -0.188 58.563 59.018 -0.446 0.000 1.371 161 C CB 1.120 28.841 27.740 -0.033 0.000 1.714 161 C HN 0.819 nan 8.230 nan 0.000 0.473 162 G N 0.133 108.270 108.800 -1.105 0.000 2.427 162 G HA2 0.554 4.514 3.960 -0.000 0.000 0.306 162 G HA3 0.554 4.514 3.960 -0.000 0.000 0.306 162 G C -2.368 172.332 174.900 -0.333 0.000 1.280 162 G CA -0.435 44.365 45.100 -0.500 0.000 0.837 162 G HN 1.073 nan 8.290 nan 0.000 0.482 163 Q N -0.765 119.019 119.800 -0.026 0.000 2.266 163 Q HA 0.685 5.025 4.340 -0.000 0.000 0.261 163 Q C 0.051 176.171 176.000 0.200 0.000 0.985 163 Q CA -0.733 55.107 55.803 0.061 0.000 0.873 163 Q CB 1.777 30.526 28.738 0.020 0.000 1.306 163 Q HN 0.430 nan 8.270 nan 0.000 0.447 164 L N 1.191 122.533 121.223 0.197 0.000 2.347 164 L HA 0.344 4.684 4.340 -0.000 0.000 0.196 164 L C 0.302 177.225 176.870 0.089 0.000 1.072 164 L CA 0.524 55.465 54.840 0.170 0.000 0.817 164 L CB 0.383 42.534 42.059 0.154 0.000 1.029 164 L HN 0.679 nan 8.230 nan 0.000 0.478 165 E N 0.000 120.245 120.200 0.075 0.000 2.725 165 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 165 E CA 0.000 56.430 56.400 0.050 0.000 0.976 165 E CB 0.000 29.724 29.700 0.040 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440