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 3ilo_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVAYIAIGSN LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPLGPQDQ DATA SEQUENCE PDYLNAAVAL ETSLAPEELL NHTQRIELQQ GRVRKAERWG PRTLDLAIML DATA SEQUENCE FGNEVINTER LTVPHYDMKN RGFMLWPLFE IAPELVFPDG EMLRQILHTR DATA SEQUENCE AFDKLNKW 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.459 174.700 -0.401 0.000 1.109 1 T CA 0.000 61.924 62.100 -0.293 0.000 1.349 1 T CB 0.000 68.621 68.868 -0.412 0.000 0.612 2 V N 1.581 121.250 119.914 -0.409 0.000 2.328 2 V HA 0.749 5.080 4.120 0.353 0.000 0.278 2 V C 0.758 176.502 176.094 -0.583 0.000 1.021 2 V CA -0.316 61.696 62.300 -0.480 0.000 0.838 2 V CB 0.568 32.140 31.823 -0.419 0.000 0.999 2 V HN 1.310 nan 8.190 nan 0.000 0.447 3 A N 5.004 127.475 122.820 -0.580 0.000 2.306 3 A HA 0.799 5.331 4.320 0.353 0.000 0.314 3 A C -1.169 176.167 177.584 -0.413 0.000 1.164 3 A CA -0.353 51.444 52.037 -0.400 0.000 0.822 3 A CB 0.467 19.335 19.000 -0.221 0.000 1.130 3 A HN 0.709 nan 8.150 nan 0.000 0.496 4 Y N 1.477 121.754 120.300 -0.038 0.000 2.328 4 Y HA 0.548 5.309 4.550 0.352 0.000 0.337 4 Y C 0.006 175.924 175.900 0.030 0.000 0.966 4 Y CA -0.247 57.844 58.100 -0.015 0.000 1.136 4 Y CB 1.507 39.946 38.460 -0.035 0.000 1.170 4 Y HN 0.475 nan 8.280 nan 0.000 0.470 5 I N 3.261 123.930 120.570 0.164 0.000 2.406 5 I HA 0.620 5.002 4.170 0.353 0.000 0.290 5 I C -0.291 175.902 176.117 0.126 0.000 0.999 5 I CA -0.957 60.420 61.300 0.129 0.000 1.124 5 I CB 1.658 39.714 38.000 0.093 0.000 1.289 5 I HN 0.661 nan 8.210 nan 0.000 0.441 6 A N 7.673 130.554 122.820 0.102 0.000 2.309 6 A HA 0.800 5.332 4.320 0.353 0.000 0.298 6 A C -0.493 177.150 177.584 0.099 0.000 1.165 6 A CA -0.364 51.730 52.037 0.094 0.000 0.821 6 A CB 0.424 19.449 19.000 0.041 0.000 1.102 6 A HN 0.669 nan 8.150 nan 0.000 0.500 7 I N 1.711 122.346 120.570 0.108 0.000 2.433 7 I HA 0.612 4.994 4.170 0.353 0.000 0.292 7 I C 0.568 176.741 176.117 0.092 0.000 1.001 7 I CA -0.404 60.944 61.300 0.080 0.000 1.119 7 I CB 2.314 40.341 38.000 0.045 0.000 1.289 7 I HN 0.712 nan 8.210 nan 0.000 0.438 8 G N 2.712 111.568 108.800 0.094 0.000 2.638 8 G HA2 0.614 4.786 3.960 0.353 0.000 0.302 8 G HA3 0.614 4.786 3.960 0.353 0.000 0.302 8 G C -1.591 173.375 174.900 0.110 0.000 1.365 8 G CA -0.484 44.706 45.100 0.149 0.000 0.987 8 G HN 0.508 nan 8.290 nan 0.000 0.495 9 S N 0.253 115.989 115.700 0.061 0.000 2.566 9 S HA 0.503 5.185 4.470 0.353 0.000 0.273 9 S C -0.433 173.993 174.600 -0.291 0.000 1.157 9 S CA -0.649 57.488 58.200 -0.106 0.000 0.938 9 S CB 1.302 64.397 63.200 -0.176 0.000 1.087 9 S HN 1.013 nan 8.310 nan 0.000 0.474 10 N N 4.596 123.031 118.700 -0.441 0.000 2.232 10 N HA 0.269 5.221 4.740 0.353 0.000 0.240 10 N C -0.830 174.527 175.510 -0.255 0.000 1.307 10 N CA -0.165 52.586 53.050 -0.498 0.000 0.859 10 N CB -0.103 37.727 38.487 -1.094 0.000 1.260 10 N HN 0.504 nan 8.380 nan 0.000 0.501 11 L N -0.142 120.978 121.223 -0.172 0.000 2.371 11 L HA 0.732 5.284 4.340 0.353 0.000 0.262 11 L C 0.002 176.830 176.870 -0.069 0.000 1.006 11 L CA -1.021 53.762 54.840 -0.095 0.000 0.818 11 L CB 2.086 44.100 42.059 -0.076 0.000 1.354 11 L HN 0.051 nan 8.230 nan 0.000 0.415 12 A N 1.822 124.617 122.820 -0.041 0.000 2.800 12 A HA -0.117 4.415 4.320 0.353 0.000 0.292 12 A C 0.505 178.069 177.584 -0.033 0.000 1.474 12 A CA 0.952 52.971 52.037 -0.030 0.000 0.744 12 A CB -1.744 17.237 19.000 -0.032 0.000 1.044 12 A HN 1.407 nan 8.150 nan 0.000 0.489 13 S N -2.143 113.548 115.700 -0.014 0.000 3.590 13 S HA -0.043 4.639 4.470 0.353 0.000 0.527 13 S C -0.749 173.806 174.600 -0.075 0.000 0.745 13 S CA 0.579 58.779 58.200 -0.001 0.000 1.392 13 S CB -0.645 62.557 63.200 0.003 0.000 0.906 13 S HN 0.622 nan 8.310 nan 0.000 0.760 14 P HA -0.105 nan 4.420 nan 0.000 0.216 14 P C 1.709 178.714 177.300 -0.491 0.000 1.150 14 P CA 0.778 63.675 63.100 -0.339 0.000 0.837 14 P CB 0.125 31.526 31.700 -0.499 0.000 0.786 15 L N 0.236 121.188 121.223 -0.453 0.000 2.046 15 L HA -0.155 4.397 4.340 0.353 0.000 0.208 15 L C 2.031 178.736 176.870 -0.276 0.000 1.077 15 L CA 1.937 56.504 54.840 -0.456 0.000 0.747 15 L CB -1.301 40.664 42.059 -0.157 0.000 0.896 15 L HN -0.048 nan 8.230 nan 0.000 0.432 16 E N -1.108 119.004 120.200 -0.147 0.000 2.077 16 E HA -0.234 4.328 4.350 0.353 0.000 0.193 16 E C 2.111 178.637 176.600 -0.123 0.000 0.989 16 E CA 1.127 57.469 56.400 -0.097 0.000 0.800 16 E CB -0.109 29.562 29.700 -0.048 0.000 0.746 16 E HN 0.558 nan 8.360 nan 0.000 0.452 17 Q N 0.384 120.093 119.800 -0.153 0.000 2.084 17 Q HA -0.133 4.418 4.340 0.353 0.000 0.202 17 Q C 2.398 178.296 176.000 -0.170 0.000 0.978 17 Q CA 0.942 56.661 55.803 -0.140 0.000 0.844 17 Q CB -0.679 27.973 28.738 -0.143 0.000 0.898 17 Q HN 0.217 nan 8.270 nan 0.000 0.426 18 V N 1.859 121.602 119.914 -0.285 0.000 2.427 18 V HA -0.201 4.131 4.120 0.353 0.000 0.248 18 V C 1.647 177.601 176.094 -0.233 0.000 1.051 18 V CA 1.492 63.592 62.300 -0.333 0.000 1.048 18 V CB -0.312 31.118 31.823 -0.655 0.000 0.666 18 V HN 0.314 nan 8.190 nan 0.000 0.456 19 N N 0.891 119.470 118.700 -0.201 0.000 2.142 19 N HA -0.057 4.895 4.740 0.353 0.000 0.186 19 N C 1.854 177.346 175.510 -0.030 0.000 1.023 19 N CA 1.645 54.658 53.050 -0.060 0.000 0.852 19 N CB -0.579 37.894 38.487 -0.024 0.000 0.998 19 N HN 0.549 nan 8.380 nan 0.000 0.424 20 A N 0.959 123.750 122.820 -0.048 0.000 1.933 20 A HA 0.049 4.581 4.320 0.353 0.000 0.218 20 A C 2.347 179.922 177.584 -0.015 0.000 1.175 20 A CA 1.836 53.859 52.037 -0.024 0.000 0.628 20 A CB -0.768 18.214 19.000 -0.029 0.000 0.814 20 A HN 0.307 nan 8.150 nan 0.000 0.444 21 A N -0.214 122.588 122.820 -0.030 0.000 1.902 21 A HA -0.031 4.501 4.320 0.353 0.000 0.217 21 A C 2.164 179.755 177.584 0.011 0.000 1.181 21 A CA 1.468 53.499 52.037 -0.010 0.000 0.623 21 A CB -0.597 18.389 19.000 -0.023 0.000 0.818 21 A HN 0.469 nan 8.150 nan 0.000 0.443 22 L N -0.550 120.682 121.223 0.014 0.000 2.046 22 L HA -0.213 4.339 4.340 0.353 0.000 0.208 22 L C 2.644 179.536 176.870 0.037 0.000 1.077 22 L CA 1.976 56.841 54.840 0.042 0.000 0.747 22 L CB -0.429 41.676 42.059 0.076 0.000 0.896 22 L HN 0.490 nan 8.230 nan 0.000 0.432 23 K N 0.461 120.878 120.400 0.029 0.000 2.032 23 K HA -0.215 4.317 4.320 0.353 0.000 0.209 23 K C 2.124 178.739 176.600 0.025 0.000 1.048 23 K CA 1.548 57.851 56.287 0.026 0.000 0.927 23 K CB -0.122 32.390 32.500 0.020 0.000 0.712 23 K HN 0.265 nan 8.250 nan 0.000 0.441 24 A N 1.274 124.109 122.820 0.024 0.000 1.930 24 A HA -0.089 4.443 4.320 0.353 0.000 0.217 24 A C 2.140 179.744 177.584 0.033 0.000 1.175 24 A CA 1.161 53.216 52.037 0.030 0.000 0.627 24 A CB -0.557 18.462 19.000 0.032 0.000 0.815 24 A HN 0.336 nan 8.150 nan 0.000 0.443 25 L N -0.609 120.633 121.223 0.031 0.000 2.042 25 L HA -0.158 4.394 4.340 0.353 0.000 0.210 25 L C 2.724 179.601 176.870 0.013 0.000 1.076 25 L CA 1.167 56.023 54.840 0.026 0.000 0.749 25 L CB -0.651 41.426 42.059 0.029 0.000 0.893 25 L HN 0.492 nan 8.230 nan 0.000 0.432 26 G N -1.210 107.603 108.800 0.021 0.000 2.509 26 G HA2 -0.187 3.985 3.960 0.353 0.000 0.218 26 G HA3 -0.187 3.985 3.960 0.353 0.000 0.218 26 G C 0.963 175.874 174.900 0.018 0.000 1.124 26 G CA 0.523 45.638 45.100 0.025 0.000 0.776 26 G HN 0.307 nan 8.290 nan 0.000 0.547 27 D N 0.052 120.460 120.400 0.013 0.000 2.349 27 D HA 0.135 4.987 4.640 0.353 0.000 0.214 27 D C 1.040 177.331 176.300 -0.014 0.000 1.063 27 D CA -0.277 53.729 54.000 0.009 0.000 0.847 27 D CB 0.487 41.299 40.800 0.020 0.000 0.933 27 D HN 0.272 nan 8.370 nan 0.000 0.513 28 I N 2.533 123.077 120.570 -0.044 0.000 2.683 28 I HA 0.004 4.386 4.170 0.353 0.000 0.286 28 I C -1.976 174.040 176.117 -0.169 0.000 1.175 28 I CA -1.396 59.809 61.300 -0.159 0.000 1.429 28 I CB 0.378 38.267 38.000 -0.186 0.000 1.371 28 I HN -0.318 nan 8.210 nan 0.000 0.569 29 P HA 0.001 nan 4.420 nan 0.000 0.267 29 P C -0.342 176.895 177.300 -0.104 0.000 1.200 29 P CA 0.058 63.086 63.100 -0.121 0.000 0.772 29 P CB 0.297 31.941 31.700 -0.093 0.000 0.855 30 E N -1.202 118.974 120.200 -0.040 0.000 2.586 30 E HA -0.160 4.402 4.350 0.353 0.000 0.259 30 E C -0.593 175.990 176.600 -0.028 0.000 1.107 30 E CA 0.633 57.023 56.400 -0.017 0.000 0.754 30 E CB -1.742 27.950 29.700 -0.014 0.000 1.335 30 E HN 0.389 nan 8.360 nan 0.000 0.411 31 S N -0.444 115.240 115.700 -0.025 0.000 2.579 31 S HA 0.602 5.284 4.470 0.353 0.000 0.272 31 S C -0.848 173.760 174.600 0.012 0.000 1.141 31 S CA -0.940 57.218 58.200 -0.070 0.000 0.843 31 S CB 1.916 65.057 63.200 -0.099 0.000 1.122 31 S HN 0.393 nan 8.310 nan 0.000 0.468 32 H N -0.662 118.372 119.070 -0.060 0.000 3.064 32 H HA 0.524 5.293 4.556 0.355 0.000 0.352 32 H C -1.581 173.714 175.328 -0.055 0.000 1.260 32 H CA -0.871 55.147 56.048 -0.049 0.000 1.160 32 H CB 0.448 30.184 29.762 -0.042 0.000 1.879 32 H HN 0.506 nan 8.280 nan 0.000 0.544 33 I N 2.588 123.206 120.570 0.081 0.000 2.588 33 I HA -0.077 4.305 4.170 0.353 0.000 0.283 33 I C 1.151 177.318 176.117 0.084 0.000 1.119 33 I CA -0.074 61.242 61.300 0.027 0.000 1.419 33 I CB 0.894 38.918 38.000 0.039 0.000 1.394 33 I HN 0.494 nan 8.210 nan 0.000 0.562 34 L N 4.571 125.795 121.223 0.001 0.000 2.269 34 L HA 0.194 4.746 4.340 0.353 0.000 0.200 34 L C 0.245 177.129 176.870 0.022 0.000 1.069 34 L CA 0.794 55.648 54.840 0.022 0.000 0.804 34 L CB 0.057 42.083 42.059 -0.054 0.000 0.987 34 L HN 0.602 nan 8.230 nan 0.000 0.468 35 T N -0.471 114.092 114.554 0.015 0.000 2.982 35 T HA 0.551 5.113 4.350 0.353 0.000 0.321 35 T C -0.925 173.808 174.700 0.054 0.000 1.229 35 T CA -0.422 61.699 62.100 0.036 0.000 1.044 35 T CB 2.887 71.785 68.868 0.050 0.000 1.184 35 T HN -0.300 nan 8.240 nan 0.000 0.477 36 V N 2.248 122.194 119.914 0.054 0.000 2.735 36 V HA 0.710 5.042 4.120 0.353 0.000 0.310 36 V C 0.537 176.671 176.094 0.067 0.000 1.061 36 V CA -0.932 61.415 62.300 0.078 0.000 0.913 36 V CB 2.116 33.984 31.823 0.075 0.000 1.005 36 V HN 1.133 nan 8.190 nan 0.000 0.428 37 S N 3.083 118.856 115.700 0.123 0.000 2.641 37 S HA 0.462 5.144 4.470 0.353 0.000 0.261 37 S C 0.397 175.000 174.600 0.005 0.000 1.257 37 S CA -0.458 57.822 58.200 0.135 0.000 0.983 37 S CB 1.003 64.371 63.200 0.281 0.000 0.990 37 S HN 0.662 nan 8.310 nan 0.000 0.572 38 S N 0.219 115.900 115.700 -0.033 0.000 2.617 38 S HA 0.451 5.133 4.470 0.353 0.000 0.259 38 S C -0.643 173.813 174.600 -0.240 0.000 1.301 38 S CA -0.248 57.748 58.200 -0.340 0.000 0.984 38 S CB -0.303 62.632 63.200 -0.441 0.000 0.954 38 S HN 0.499 nan 8.310 nan 0.000 0.572 39 F N 0.982 120.749 119.950 -0.304 0.000 2.420 39 F HA 0.496 5.235 4.527 0.352 0.000 0.342 39 F C -0.290 175.350 175.800 -0.266 0.000 1.113 39 F CA -1.352 56.541 58.000 -0.177 0.000 1.059 39 F CB 0.127 39.071 39.000 -0.094 0.000 1.128 39 F HN 0.371 nan 8.300 nan 0.000 0.475 40 Y N 1.160 121.691 120.300 0.384 0.000 2.446 40 Y HA 0.511 5.275 4.550 0.356 0.000 0.345 40 Y C 0.181 176.329 175.900 0.414 0.000 0.984 40 Y CA -1.122 57.179 58.100 0.336 0.000 1.058 40 Y CB 1.867 40.479 38.460 0.255 0.000 1.220 40 Y HN 0.441 nan 8.280 nan 0.000 0.455 41 R N 2.153 122.982 120.500 0.548 0.000 2.229 41 R HA 0.471 5.023 4.340 0.353 0.000 0.332 41 R C -1.058 175.432 176.300 0.317 0.000 0.989 41 R CA -0.288 56.115 56.100 0.505 0.000 0.842 41 R CB 0.476 30.916 30.300 0.232 0.000 1.119 41 R HN 0.858 nan 8.270 nan 0.000 0.456 42 T N 2.327 117.057 114.554 0.293 0.000 2.841 42 T HA 0.508 5.070 4.350 0.353 0.000 0.283 42 T C -2.708 172.069 174.700 0.127 0.000 1.000 42 T CA -2.541 59.663 62.100 0.173 0.000 0.977 42 T CB 2.085 71.022 68.868 0.116 0.000 0.979 42 T HN 0.318 nan 8.240 nan 0.000 0.446 43 P HA 0.302 nan 4.420 nan 0.000 0.268 43 P C -2.594 174.709 177.300 0.006 0.000 1.205 43 P CA -1.219 61.917 63.100 0.060 0.000 0.771 43 P CB -0.512 31.211 31.700 0.038 0.000 0.858 44 P HA 0.119 nan 4.420 nan 0.000 0.271 44 P C -0.451 176.786 177.300 -0.105 0.000 1.220 44 P CA -0.063 63.055 63.100 0.030 0.000 0.768 44 P CB 0.309 32.146 31.700 0.228 0.000 0.848 45 L N 3.387 124.449 121.223 -0.269 0.000 2.319 45 L HA 0.526 5.078 4.340 0.353 0.000 0.280 45 L C 0.811 177.550 176.870 -0.218 0.000 1.099 45 L CA 0.837 55.543 54.840 -0.223 0.000 0.828 45 L CB -0.383 41.575 42.059 -0.168 0.000 1.150 45 L HN 0.750 nan 8.230 nan 0.000 0.442 46 G N 4.339 112.990 108.800 -0.249 0.000 2.516 46 G HA2 -0.185 3.987 3.960 0.353 0.000 0.220 46 G HA3 -0.185 3.987 3.960 0.353 0.000 0.220 46 G C -2.907 172.010 174.900 0.029 0.000 1.165 46 G CA -0.396 44.617 45.100 -0.146 0.000 1.013 46 G HN 0.609 nan 8.290 nan 0.000 0.590 47 P HA 0.308 nan 4.420 nan 0.000 0.268 47 P C 0.049 177.401 177.300 0.087 0.000 1.205 47 P CA 0.188 63.359 63.100 0.119 0.000 0.771 47 P CB 0.720 32.509 31.700 0.148 0.000 0.858 48 Q N 1.012 120.849 119.800 0.062 0.000 2.319 48 Q HA 0.003 4.555 4.340 0.353 0.000 0.202 48 Q C 0.143 176.172 176.000 0.048 0.000 0.896 48 Q CA 0.602 56.434 55.803 0.049 0.000 0.942 48 Q CB -0.041 28.717 28.738 0.032 0.000 1.083 48 Q HN 0.581 nan 8.270 nan 0.000 0.510 49 D N 0.897 121.328 120.400 0.052 0.000 3.085 49 D HA 0.008 4.860 4.640 0.353 0.000 0.243 49 D C 0.083 176.408 176.300 0.042 0.000 1.232 49 D CA -0.066 53.959 54.000 0.042 0.000 0.913 49 D CB -0.256 40.567 40.800 0.039 0.000 1.108 49 D HN 0.219 nan 8.370 nan 0.000 0.468 50 Q N -1.782 118.045 119.800 0.045 0.000 2.482 50 Q HA 0.601 5.152 4.340 0.353 0.000 0.286 50 Q C -3.325 172.685 176.000 0.016 0.000 1.007 50 Q CA -1.955 53.866 55.803 0.031 0.000 0.801 50 Q CB 1.431 30.205 28.738 0.060 0.000 1.455 50 Q HN -0.207 nan 8.270 nan 0.000 0.398 51 P HA 0.150 nan 4.420 nan 0.000 0.274 51 P C -0.956 176.330 177.300 -0.024 0.000 1.256 51 P CA -0.245 62.836 63.100 -0.031 0.000 0.795 51 P CB 0.388 32.057 31.700 -0.052 0.000 1.038 52 D N -0.103 120.323 120.400 0.043 0.000 2.399 52 D HA 0.052 4.903 4.640 0.353 0.000 0.241 52 D C -0.220 176.168 176.300 0.146 0.000 1.133 52 D CA 0.661 54.743 54.000 0.138 0.000 0.890 52 D CB -0.025 40.854 40.800 0.132 0.000 1.201 52 D HN 0.244 nan 8.370 nan 0.000 0.432 53 Y N 0.339 120.703 120.300 0.107 0.000 2.320 53 Y HA 0.285 5.054 4.550 0.365 0.000 0.324 53 Y C 0.570 176.579 175.900 0.182 0.000 1.190 53 Y CA -0.617 57.524 58.100 0.069 0.000 1.215 53 Y CB 0.940 39.345 38.460 -0.091 0.000 1.221 53 Y HN 0.184 nan 8.280 nan 0.000 0.486 54 L N 3.973 125.217 121.223 0.036 0.000 2.265 54 L HA 0.399 4.951 4.340 0.353 0.000 0.288 54 L C -1.084 175.794 176.870 0.014 0.000 1.058 54 L CA -0.110 54.627 54.840 -0.173 0.000 0.809 54 L CB 0.213 41.686 42.059 -0.976 0.000 1.179 54 L HN 0.776 nan 8.230 nan 0.000 0.429 55 N N 3.487 122.296 118.700 0.181 0.000 2.319 55 N HA 0.871 5.823 4.740 0.353 0.000 0.305 55 N C -1.230 174.477 175.510 0.329 0.000 1.103 55 N CA -0.420 52.770 53.050 0.232 0.000 0.815 55 N CB 2.098 40.758 38.487 0.289 0.000 1.288 55 N HN 0.688 nan 8.380 nan 0.000 0.493 56 A N 0.532 123.519 122.820 0.277 0.000 2.599 56 A HA 0.877 5.409 4.320 0.353 0.000 0.290 56 A C -1.751 175.984 177.584 0.251 0.000 1.101 56 A CA -0.615 51.629 52.037 0.346 0.000 0.674 56 A CB 1.075 20.297 19.000 0.370 0.000 1.277 56 A HN 0.662 nan 8.150 nan 0.000 0.419 57 A N -0.313 122.659 122.820 0.253 0.000 2.454 57 A HA 0.886 5.418 4.320 0.353 0.000 0.302 57 A C -0.636 177.061 177.584 0.189 0.000 1.079 57 A CA -0.062 52.095 52.037 0.200 0.000 0.731 57 A CB 1.505 20.617 19.000 0.187 0.000 1.299 57 A HN 2.322 nan 8.150 nan 0.000 0.413 58 V N -1.445 118.569 119.914 0.167 0.000 2.808 58 V HA 0.889 5.221 4.120 0.353 0.000 0.308 58 V C -0.082 176.058 176.094 0.078 0.000 1.099 58 V CA -0.430 61.943 62.300 0.121 0.000 0.920 58 V CB 1.080 32.955 31.823 0.087 0.000 1.014 58 V HN 1.893 nan 8.190 nan 0.000 0.425 59 A N 4.620 127.445 122.820 0.008 0.000 2.289 59 A HA 0.854 5.386 4.320 0.353 0.000 0.298 59 A C -0.780 176.667 177.584 -0.227 0.000 1.208 59 A CA -0.442 51.446 52.037 -0.248 0.000 0.845 59 A CB 0.901 19.751 19.000 -0.251 0.000 1.125 59 A HN 1.478 nan 8.150 nan 0.000 0.517 60 L N 2.047 123.086 121.223 -0.307 0.000 2.343 60 L HA 0.547 5.098 4.340 0.353 0.000 0.278 60 L C -0.211 176.439 176.870 -0.367 0.000 0.996 60 L CA -0.387 54.295 54.840 -0.263 0.000 0.831 60 L CB 1.745 43.704 42.059 -0.167 0.000 1.232 60 L HN 0.757 nan 8.230 nan 0.000 0.413 61 E N 2.887 122.807 120.200 -0.467 0.000 2.316 61 E HA 0.484 5.045 4.350 0.353 0.000 0.275 61 E C -0.900 175.454 176.600 -0.410 0.000 1.029 61 E CA 0.302 56.396 56.400 -0.510 0.000 0.871 61 E CB 0.885 30.140 29.700 -0.741 0.000 1.022 61 E HN 0.609 nan 8.360 nan 0.000 0.418 62 T N 2.384 116.764 114.554 -0.291 0.000 2.923 62 T HA 0.368 4.930 4.350 0.353 0.000 0.311 62 T C -0.077 174.570 174.700 -0.088 0.000 1.183 62 T CA -0.467 61.536 62.100 -0.163 0.000 1.020 62 T CB 1.113 69.924 68.868 -0.096 0.000 1.165 62 T HN 0.285 nan 8.240 nan 0.000 0.482 63 S N 2.480 118.167 115.700 -0.022 0.000 2.540 63 S HA 0.337 5.018 4.470 0.353 0.000 0.218 63 S C 0.774 175.420 174.600 0.077 0.000 0.977 63 S CA -0.370 57.845 58.200 0.024 0.000 0.918 63 S CB -0.178 63.031 63.200 0.015 0.000 0.806 63 S HN 0.566 nan 8.310 nan 0.000 0.496 64 L N 2.121 123.400 121.223 0.092 0.000 2.467 64 L HA 0.296 4.848 4.340 0.353 0.000 0.270 64 L C 0.843 177.817 176.870 0.175 0.000 1.205 64 L CA -0.682 54.225 54.840 0.112 0.000 0.828 64 L CB 0.091 42.207 42.059 0.096 0.000 1.101 64 L HN 0.175 nan 8.230 nan 0.000 0.479 65 A N 3.745 126.612 122.820 0.079 0.000 2.445 65 A HA 0.253 4.785 4.320 0.353 0.000 0.242 65 A C -1.584 175.908 177.584 -0.154 0.000 1.075 65 A CA -1.025 51.001 52.037 -0.018 0.000 0.777 65 A CB -0.067 18.914 19.000 -0.032 0.000 1.013 65 A HN 0.607 nan 8.150 nan 0.000 0.493 66 P HA -0.177 nan 4.420 nan 0.000 0.215 66 P C 1.248 178.393 177.300 -0.258 0.000 1.153 66 P CA 1.665 64.320 63.100 -0.742 0.000 0.853 66 P CB 0.185 31.279 31.700 -1.011 0.000 0.788 67 E N -0.463 119.633 120.200 -0.172 0.000 2.204 67 E HA -0.225 4.337 4.350 0.353 0.000 0.194 67 E C 1.941 178.529 176.600 -0.020 0.000 0.989 67 E CA 0.745 57.098 56.400 -0.078 0.000 0.824 67 E CB -0.087 29.574 29.700 -0.066 0.000 0.756 67 E HN 0.047 nan 8.360 nan 0.000 0.477 68 E N 0.351 120.554 120.200 0.004 0.000 2.107 68 E HA -0.157 4.405 4.350 0.353 0.000 0.191 68 E C 1.930 178.636 176.600 0.177 0.000 0.982 68 E CA 0.597 57.048 56.400 0.085 0.000 0.809 68 E CB -0.246 29.513 29.700 0.099 0.000 0.756 68 E HN 0.261 nan 8.360 nan 0.000 0.459 69 L N 0.193 121.494 121.223 0.131 0.000 2.012 69 L HA -0.107 4.445 4.340 0.353 0.000 0.210 69 L C 2.190 179.148 176.870 0.147 0.000 1.073 69 L CA 1.667 56.605 54.840 0.164 0.000 0.748 69 L CB -0.867 41.309 42.059 0.195 0.000 0.891 69 L HN 0.356 nan 8.230 nan 0.000 0.431 70 L N 0.108 121.380 121.223 0.081 0.000 2.042 70 L HA -0.240 4.312 4.340 0.353 0.000 0.210 70 L C 2.248 179.149 176.870 0.050 0.000 1.076 70 L CA 1.803 56.679 54.840 0.061 0.000 0.749 70 L CB -1.053 41.020 42.059 0.023 0.000 0.893 70 L HN 0.385 nan 8.230 nan 0.000 0.432 71 N N -0.842 117.875 118.700 0.028 0.000 2.094 71 N HA -0.220 4.732 4.740 0.353 0.000 0.191 71 N C 1.893 177.360 175.510 -0.071 0.000 1.023 71 N CA 1.715 54.740 53.050 -0.041 0.000 0.857 71 N CB -0.543 37.891 38.487 -0.090 0.000 1.013 71 N HN 0.559 nan 8.380 nan 0.000 0.426 72 H N 0.041 119.123 119.070 0.021 0.000 2.357 72 H HA -0.027 4.740 4.556 0.352 0.000 0.301 72 H C 2.039 177.383 175.328 0.027 0.000 1.082 72 H CA 1.877 57.939 56.048 0.024 0.000 1.342 72 H CB -0.212 29.566 29.762 0.028 0.000 1.389 72 H HN 0.435 nan 8.280 nan 0.000 0.511 73 T N -0.787 113.855 114.554 0.147 0.000 2.821 73 T HA -0.137 4.425 4.350 0.353 0.000 0.267 73 T C 1.911 176.650 174.700 0.065 0.000 1.046 73 T CA 1.020 63.181 62.100 0.100 0.000 1.139 73 T CB -0.183 68.744 68.868 0.099 0.000 0.871 73 T HN 0.334 nan 8.240 nan 0.000 0.454 74 Q N 0.486 120.313 119.800 0.046 0.000 2.119 74 Q HA -0.000 4.552 4.340 0.353 0.000 0.201 74 Q C 2.561 178.567 176.000 0.010 0.000 0.972 74 Q CA 1.159 56.977 55.803 0.024 0.000 0.847 74 Q CB -0.203 28.541 28.738 0.010 0.000 0.903 74 Q HN 0.562 nan 8.270 nan 0.000 0.433 75 R N 0.886 121.384 120.500 -0.004 0.000 2.081 75 R HA -0.138 4.414 4.340 0.353 0.000 0.235 75 R C 2.054 178.362 176.300 0.013 0.000 1.131 75 R CA 1.224 57.317 56.100 -0.013 0.000 0.960 75 R CB -0.160 30.112 30.300 -0.047 0.000 0.856 75 R HN 0.218 nan 8.270 nan 0.000 0.436 76 I N 0.752 121.344 120.570 0.036 0.000 2.226 76 I HA -0.254 4.128 4.170 0.353 0.000 0.245 76 I C 2.072 178.203 176.117 0.023 0.000 1.100 76 I CA 1.539 62.860 61.300 0.036 0.000 1.374 76 I CB -0.315 37.715 38.000 0.050 0.000 1.057 76 I HN 0.304 nan 8.210 nan 0.000 0.413 77 E N 0.827 121.043 120.200 0.026 0.000 2.058 77 E HA -0.233 4.329 4.350 0.353 0.000 0.194 77 E C 2.318 178.925 176.600 0.012 0.000 0.997 77 E CA 1.293 57.705 56.400 0.021 0.000 0.801 77 E CB -0.164 29.554 29.700 0.030 0.000 0.746 77 E HN 0.475 nan 8.360 nan 0.000 0.450 78 L N 0.996 122.224 121.223 0.009 0.000 2.093 78 L HA -0.199 4.353 4.340 0.353 0.000 0.208 78 L C 2.726 179.597 176.870 0.001 0.000 1.085 78 L CA 1.200 56.041 54.840 0.003 0.000 0.755 78 L CB -0.517 41.540 42.059 -0.002 0.000 0.904 78 L HN 0.246 nan 8.230 nan 0.000 0.435 79 Q N -0.833 118.969 119.800 0.003 0.000 2.515 79 Q HA -0.142 4.410 4.340 0.353 0.000 0.212 79 Q C 1.120 177.120 176.000 0.000 0.000 0.970 79 Q CA 0.663 56.467 55.803 0.003 0.000 0.941 79 Q CB 0.035 28.778 28.738 0.007 0.000 0.998 79 Q HN 0.453 nan 8.270 nan 0.000 0.518 80 Q N 0.035 119.834 119.800 -0.001 0.000 2.198 80 Q HA 0.174 4.726 4.340 0.353 0.000 0.209 80 Q C 0.498 176.492 176.000 -0.010 0.000 0.848 80 Q CA 0.506 56.304 55.803 -0.008 0.000 0.974 80 Q CB 1.273 30.004 28.738 -0.012 0.000 1.115 80 Q HN 0.638 nan 8.270 nan 0.000 0.494 81 G N 2.127 110.923 108.800 -0.006 0.000 2.143 81 G HA2 -0.312 3.860 3.960 0.353 0.000 0.248 81 G HA3 -0.312 3.860 3.960 0.353 0.000 0.248 81 G C 0.232 175.130 174.900 -0.004 0.000 0.991 81 G CA 0.336 45.432 45.100 -0.006 0.000 0.689 81 G HN 0.264 nan 8.290 nan 0.000 0.522 82 R N -0.119 120.381 120.500 0.000 0.000 2.538 82 R HA 0.477 5.029 4.340 0.353 0.000 0.282 82 R C -0.244 176.059 176.300 0.005 0.000 1.009 82 R CA 0.332 56.436 56.100 0.006 0.000 1.063 82 R CB 0.573 30.882 30.300 0.015 0.000 0.945 82 R HN 0.391 nan 8.270 nan 0.000 0.414 83 V N 6.467 126.385 119.914 0.007 0.000 2.569 83 V HA 0.437 4.769 4.120 0.353 0.000 0.301 83 V C -0.355 175.744 176.094 0.009 0.000 1.044 83 V CA -0.758 61.545 62.300 0.005 0.000 0.874 83 V CB 1.925 33.749 31.823 0.002 0.000 1.002 83 V HN 0.787 nan 8.190 nan 0.000 0.424 84 R N 3.800 124.304 120.500 0.006 0.000 2.474 84 R HA 0.695 5.247 4.340 0.353 0.000 0.295 84 R C -0.606 175.694 176.300 0.000 0.000 0.980 84 R CA -0.681 55.422 56.100 0.006 0.000 0.934 84 R CB 2.072 32.372 30.300 0.000 0.000 1.101 84 R HN 0.600 nan 8.270 nan 0.000 0.469 85 K N 0.308 120.709 120.400 0.001 0.000 2.261 85 K HA 0.438 4.970 4.320 0.353 0.000 0.242 85 K C 0.618 177.211 176.600 -0.012 0.000 1.083 85 K CA -0.674 55.612 56.287 -0.002 0.000 0.880 85 K CB 1.399 33.902 32.500 0.006 0.000 1.353 85 K HN 0.508 nan 8.250 nan 0.000 0.486 86 A N 0.582 123.394 122.820 -0.013 0.000 1.933 86 A HA -0.133 4.399 4.320 0.353 0.000 0.218 86 A C 0.825 178.388 177.584 -0.034 0.000 1.175 86 A CA 1.195 53.217 52.037 -0.025 0.000 0.628 86 A CB -0.523 18.466 19.000 -0.018 0.000 0.814 86 A HN 0.729 nan 8.150 nan 0.000 0.444 87 E N 0.747 120.939 120.200 -0.013 0.000 2.366 87 E HA 0.127 4.689 4.350 0.353 0.000 0.266 87 E C 0.119 176.700 176.600 -0.032 0.000 1.015 87 E CA -0.563 55.834 56.400 -0.005 0.000 0.906 87 E CB 0.328 30.050 29.700 0.037 0.000 0.979 87 E HN 0.398 nan 8.360 nan 0.000 0.443 88 R N 4.241 124.675 120.500 -0.110 0.000 2.594 88 R HA -0.035 4.517 4.340 0.353 0.000 0.272 88 R C -0.252 176.025 176.300 -0.038 0.000 1.074 88 R CA 0.068 55.990 56.100 -0.297 0.000 1.105 88 R CB 0.432 30.289 30.300 -0.738 0.000 1.008 88 R HN 0.783 nan 8.270 nan 0.000 0.472 89 W N 0.544 121.893 121.300 0.082 0.000 4.141 89 W HA -0.174 4.629 4.660 0.238 0.000 0.336 89 W C 0.176 176.756 176.519 0.101 0.000 1.258 89 W CA 0.796 58.193 57.345 0.087 0.000 0.747 89 W CB -2.184 27.318 29.460 0.071 0.000 2.338 89 W HN 0.807 nan 8.180 nan 0.000 1.410 90 G N 0.849 109.795 108.800 0.243 0.000 2.557 90 G HA2 0.656 4.828 3.960 0.353 0.000 0.292 90 G HA3 0.656 4.828 3.960 0.353 0.000 0.292 90 G C -1.864 173.158 174.900 0.203 0.000 1.237 90 G CA -0.825 44.390 45.100 0.192 0.000 0.978 90 G HN -0.172 nan 8.290 nan 0.000 0.498 91 P HA 0.271 nan 4.420 nan 0.000 0.274 91 P C -0.779 176.546 177.300 0.043 0.000 1.237 91 P CA -0.118 63.016 63.100 0.057 0.000 0.793 91 P CB 1.157 32.846 31.700 -0.017 0.000 0.977 92 R N -0.165 120.331 120.500 -0.006 0.000 2.663 92 R HA 0.315 4.867 4.340 0.353 0.000 0.267 92 R C 0.105 176.383 176.300 -0.038 0.000 1.038 92 R CA -0.560 55.546 56.100 0.010 0.000 0.886 92 R CB -0.625 29.718 30.300 0.073 0.000 1.249 92 R HN 0.288 nan 8.270 nan 0.000 0.463 93 T N 0.449 114.987 114.554 -0.027 0.000 2.857 93 T HA 0.061 4.623 4.350 0.353 0.000 0.266 93 T C 0.497 175.172 174.700 -0.042 0.000 1.048 93 T CA 1.172 63.246 62.100 -0.044 0.000 1.139 93 T CB -0.182 68.668 68.868 -0.030 0.000 0.874 93 T HN 0.437 nan 8.240 nan 0.000 0.455 94 L N 0.554 121.772 121.223 -0.009 0.000 2.611 94 L HA 0.549 5.101 4.340 0.353 0.000 0.260 94 L C -2.476 174.419 176.870 0.042 0.000 0.924 94 L CA -0.669 54.172 54.840 0.003 0.000 0.901 94 L CB 2.472 44.525 42.059 -0.009 0.000 1.369 94 L HN -0.074 nan 8.230 nan 0.000 0.415 95 D N 3.520 123.961 120.400 0.068 0.000 2.780 95 D HA 0.674 5.526 4.640 0.353 0.000 0.242 95 D C -1.657 174.697 176.300 0.089 0.000 1.135 95 D CA -0.176 53.880 54.000 0.093 0.000 0.859 95 D CB 1.707 42.589 40.800 0.137 0.000 1.530 95 D HN 0.584 nan 8.370 nan 0.000 0.493 96 L N 2.700 123.978 121.223 0.091 0.000 2.343 96 L HA 0.771 5.323 4.340 0.353 0.000 0.278 96 L C -0.530 176.410 176.870 0.117 0.000 0.996 96 L CA -0.961 53.935 54.840 0.093 0.000 0.831 96 L CB 1.839 43.946 42.059 0.081 0.000 1.232 96 L HN 0.491 nan 8.230 nan 0.000 0.413 97 A N 4.715 127.607 122.820 0.120 0.000 2.304 97 A HA 0.709 5.241 4.320 0.353 0.000 0.323 97 A C -0.353 177.324 177.584 0.154 0.000 1.195 97 A CA -0.500 51.629 52.037 0.154 0.000 0.826 97 A CB 0.627 19.680 19.000 0.089 0.000 1.184 97 A HN 0.705 nan 8.150 nan 0.000 0.496 98 I N 4.177 124.863 120.570 0.193 0.000 2.329 98 I HA 0.026 4.408 4.170 0.353 0.000 0.295 98 I C 1.178 177.437 176.117 0.236 0.000 1.109 98 I CA 0.111 61.532 61.300 0.202 0.000 1.297 98 I CB 0.602 38.724 38.000 0.204 0.000 1.433 98 I HN 0.817 nan 8.210 nan 0.000 0.509 99 M N 5.595 125.318 119.600 0.204 0.000 2.123 99 M HA 0.090 4.782 4.480 0.353 0.000 0.263 99 M C 0.233 176.673 176.300 0.233 0.000 1.069 99 M CA 1.550 56.973 55.300 0.206 0.000 1.133 99 M CB 0.218 32.893 32.600 0.125 0.000 1.356 99 M HN 0.400 nan 8.290 nan 0.000 0.415 100 L N -1.366 119.999 121.223 0.236 0.000 2.445 100 L HA 0.400 4.952 4.340 0.353 0.000 0.262 100 L C -1.521 175.502 176.870 0.255 0.000 0.974 100 L CA -0.603 54.375 54.840 0.230 0.000 0.822 100 L CB 2.674 44.833 42.059 0.166 0.000 1.339 100 L HN -0.056 nan 8.230 nan 0.000 0.409 101 F N 2.379 122.381 119.950 0.088 0.000 2.443 101 F HA 0.624 5.362 4.527 0.350 0.000 0.369 101 F C 0.909 176.729 175.800 0.034 0.000 1.090 101 F CA 0.319 58.346 58.000 0.044 0.000 1.129 101 F CB 0.742 39.766 39.000 0.040 0.000 1.367 101 F HN 0.690 nan 8.300 nan 0.000 0.465 102 G N 4.750 113.437 108.800 -0.188 0.000 2.614 102 G HA2 -0.449 3.723 3.960 0.353 0.000 0.303 102 G HA3 -0.449 3.723 3.960 0.353 0.000 0.303 102 G C 0.538 175.466 174.900 0.046 0.000 1.270 102 G CA 0.688 45.738 45.100 -0.083 0.000 0.988 102 G HN 0.694 nan 8.290 nan 0.000 0.551 103 N N 1.862 120.597 118.700 0.059 0.000 2.276 103 N HA 0.182 5.134 4.740 0.353 0.000 0.212 103 N C 0.492 176.067 175.510 0.108 0.000 1.127 103 N CA 0.655 53.750 53.050 0.074 0.000 0.834 103 N CB 0.031 38.549 38.487 0.052 0.000 1.014 103 N HN 0.608 nan 8.380 nan 0.000 0.491 104 E N -0.414 119.879 120.200 0.155 0.000 2.390 104 E HA 0.115 4.677 4.350 0.353 0.000 0.261 104 E C -0.594 176.087 176.600 0.136 0.000 1.076 104 E CA -0.040 56.455 56.400 0.158 0.000 0.905 104 E CB 1.597 31.432 29.700 0.225 0.000 0.984 104 E HN -0.108 nan 8.360 nan 0.000 0.427 105 V N 4.496 124.469 119.914 0.099 0.000 2.384 105 V HA 0.373 4.705 4.120 0.353 0.000 0.287 105 V C -0.147 175.981 176.094 0.057 0.000 1.020 105 V CA -0.455 61.896 62.300 0.084 0.000 0.850 105 V CB 0.799 32.664 31.823 0.070 0.000 0.987 105 V HN 0.481 nan 8.190 nan 0.000 0.436 106 I N 4.940 125.540 120.570 0.050 0.000 2.466 106 I HA 0.512 4.894 4.170 0.353 0.000 0.289 106 I C -0.535 175.591 176.117 0.015 0.000 1.026 106 I CA -0.426 60.883 61.300 0.016 0.000 1.078 106 I CB 2.053 40.046 38.000 -0.013 0.000 1.249 106 I HN 0.499 nan 8.210 nan 0.000 0.429 107 N N 5.086 123.787 118.700 0.002 0.000 2.648 107 N HA 0.339 5.291 4.740 0.353 0.000 0.261 107 N C -0.877 174.623 175.510 -0.016 0.000 1.138 107 N CA -0.256 52.792 53.050 -0.004 0.000 0.804 107 N CB 2.190 40.679 38.487 0.003 0.000 1.237 107 N HN 0.742 nan 8.380 nan 0.000 0.532 108 T N -2.810 111.728 114.554 -0.026 0.000 2.864 108 T HA 0.336 4.898 4.350 0.353 0.000 0.289 108 T C 1.039 175.716 174.700 -0.040 0.000 1.082 108 T CA -0.636 61.445 62.100 -0.031 0.000 1.009 108 T CB 2.485 71.332 68.868 -0.035 0.000 1.234 108 T HN 0.238 nan 8.240 nan 0.000 0.526 109 E N 0.105 120.281 120.200 -0.040 0.000 2.051 109 E HA -0.143 4.419 4.350 0.353 0.000 0.192 109 E C 2.098 178.667 176.600 -0.051 0.000 0.991 109 E CA 1.067 57.439 56.400 -0.046 0.000 0.799 109 E CB 0.023 29.699 29.700 -0.040 0.000 0.748 109 E HN 0.552 nan 8.360 nan 0.000 0.449 110 R N -0.791 119.683 120.500 -0.043 0.000 2.161 110 R HA 0.089 4.640 4.340 0.353 0.000 0.213 110 R C -0.036 176.242 176.300 -0.037 0.000 1.055 110 R CA 0.220 56.296 56.100 -0.040 0.000 0.996 110 R CB 0.264 30.544 30.300 -0.034 0.000 0.901 110 R HN 0.087 nan 8.270 nan 0.000 0.456 111 L N 0.286 121.486 121.223 -0.037 0.000 2.476 111 L HA 0.322 4.873 4.340 0.353 0.000 0.269 111 L C -1.454 175.405 176.870 -0.019 0.000 0.965 111 L CA -0.070 54.756 54.840 -0.024 0.000 0.845 111 L CB 2.502 44.540 42.059 -0.035 0.000 1.259 111 L HN -0.207 nan 8.230 nan 0.000 0.403 112 T N 4.344 118.897 114.554 -0.002 0.000 2.815 112 T HA 0.766 5.328 4.350 0.353 0.000 0.289 112 T C -1.071 173.674 174.700 0.075 0.000 1.000 112 T CA -0.404 61.707 62.100 0.018 0.000 0.958 112 T CB 1.383 70.243 68.868 -0.012 0.000 0.944 112 T HN 0.321 nan 8.240 nan 0.000 0.442 113 V N 5.811 125.779 119.914 0.090 0.000 2.686 113 V HA 0.427 4.759 4.120 0.353 0.000 0.306 113 V C -2.452 173.729 176.094 0.145 0.000 1.065 113 V CA -2.360 60.026 62.300 0.144 0.000 0.894 113 V CB 2.213 34.123 31.823 0.146 0.000 1.004 113 V HN 0.607 nan 8.190 nan 0.000 0.424 114 P HA 0.013 nan 4.420 nan 0.000 0.268 114 P C -0.124 177.322 177.300 0.243 0.000 1.208 114 P CA 0.039 63.285 63.100 0.243 0.000 0.777 114 P CB 0.201 32.087 31.700 0.310 0.000 0.875 115 H N 3.017 122.193 119.070 0.177 0.000 3.140 115 H HA -0.145 4.640 4.556 0.383 0.000 0.316 115 H C 0.809 176.234 175.328 0.162 0.000 0.986 115 H CA 0.485 56.647 56.048 0.189 0.000 1.397 115 H CB 0.415 30.268 29.762 0.151 0.000 1.377 115 H HN 0.498 nan 8.280 nan 0.000 0.585 116 Y N 3.257 123.340 120.300 -0.362 0.000 2.333 116 Y HA -0.078 4.513 4.550 0.068 0.000 0.290 116 Y C 1.118 176.978 175.900 -0.067 0.000 1.144 116 Y CA 1.346 59.340 58.100 -0.176 0.000 1.228 116 Y CB -0.069 38.275 38.460 -0.195 0.000 0.985 116 Y HN 0.527 nan 8.280 nan 0.000 0.542 117 D N -0.303 119.617 120.400 -0.800 0.000 2.469 117 D HA 0.038 4.890 4.640 0.353 0.000 0.213 117 D C 1.948 178.139 176.300 -0.180 0.000 1.135 117 D CA 0.516 54.172 54.000 -0.574 0.000 0.834 117 D CB -0.196 40.086 40.800 -0.863 0.000 1.009 117 D HN 0.481 nan 8.370 nan 0.000 0.507 118 M N -0.622 119.025 119.600 0.079 0.000 2.202 118 M HA -0.086 4.606 4.480 0.353 0.000 0.262 118 M C 1.311 177.511 176.300 -0.167 0.000 1.063 118 M CA 1.347 56.594 55.300 -0.087 0.000 1.097 118 M CB -0.386 32.219 32.600 0.009 0.000 1.382 118 M HN -0.212 nan 8.290 nan 0.000 0.413 119 K N 0.670 120.981 120.400 -0.149 0.000 2.442 119 K HA 0.015 4.547 4.320 0.353 0.000 0.198 119 K C 0.855 177.411 176.600 -0.074 0.000 1.042 119 K CA 0.725 56.910 56.287 -0.171 0.000 0.958 119 K CB -0.275 32.060 32.500 -0.275 0.000 0.766 119 K HN 0.517 nan 8.250 nan 0.000 0.474 120 N N 0.801 119.401 118.700 -0.166 0.000 2.280 120 N HA 0.021 4.973 4.740 0.353 0.000 0.192 120 N C -0.361 174.775 175.510 -0.623 0.000 1.109 120 N CA 0.292 53.228 53.050 -0.190 0.000 0.855 120 N CB 0.611 38.993 38.487 -0.175 0.000 0.974 120 N HN 0.067 nan 8.380 nan 0.000 0.482 121 R N -0.144 119.926 120.500 -0.718 0.000 2.371 121 R HA 0.321 4.873 4.340 0.353 0.000 0.312 121 R C 1.106 176.823 176.300 -0.972 0.000 0.980 121 R CA -0.376 55.109 56.100 -1.025 0.000 0.867 121 R CB 1.208 30.761 30.300 -1.246 0.000 1.163 121 R HN -0.051 nan 8.270 nan 0.000 0.492 122 G N 2.655 110.871 108.800 -0.973 0.000 2.450 122 G HA2 -0.286 3.886 3.960 0.353 0.000 0.220 122 G HA3 -0.286 3.886 3.960 0.353 0.000 0.220 122 G C 1.068 175.890 174.900 -0.130 0.000 1.130 122 G CA 0.624 45.480 45.100 -0.406 0.000 0.760 122 G HN 0.672 nan 8.290 nan 0.000 0.557 123 F N -0.666 119.216 119.950 -0.112 0.000 2.604 123 F HA 0.339 5.076 4.527 0.350 0.000 0.298 123 F C 2.220 177.986 175.800 -0.057 0.000 1.131 123 F CA 0.434 58.403 58.000 -0.052 0.000 1.457 123 F CB -0.191 38.767 39.000 -0.070 0.000 1.095 123 F HN 0.080 nan 8.300 nan 0.000 0.574 124 M N -0.227 119.131 119.600 -0.404 0.000 2.657 124 M HA 0.158 4.850 4.480 0.353 0.000 0.262 124 M C 1.970 178.181 176.300 -0.147 0.000 1.213 124 M CA 0.655 55.810 55.300 -0.241 0.000 1.182 124 M CB -0.076 32.275 32.600 -0.415 0.000 1.303 124 M HN 0.215 nan 8.290 nan 0.000 0.501 125 L N -1.383 119.708 121.223 -0.219 0.000 2.131 125 L HA -0.081 4.471 4.340 0.353 0.000 0.206 125 L C 2.093 178.891 176.870 -0.120 0.000 1.087 125 L CA 1.338 56.065 54.840 -0.188 0.000 0.767 125 L CB -0.481 41.398 42.059 -0.300 0.000 0.917 125 L HN 0.402 nan 8.230 nan 0.000 0.441 126 W N 0.822 122.082 121.300 -0.067 0.000 2.355 126 W HA -0.101 4.774 4.660 0.359 0.000 0.309 126 W C -0.289 176.201 176.519 -0.048 0.000 1.206 126 W CA 0.442 57.747 57.345 -0.066 0.000 1.284 126 W CB -1.551 27.797 29.460 -0.187 0.000 1.145 126 W HN 0.094 nan 8.180 nan 0.000 0.502 127 P HA -0.182 nan 4.420 nan 0.000 0.217 127 P C 1.674 179.085 177.300 0.186 0.000 1.150 127 P CA 1.200 64.413 63.100 0.188 0.000 0.832 127 P CB -0.210 31.631 31.700 0.235 0.000 0.787 128 L N -1.266 120.026 121.223 0.115 0.000 2.046 128 L HA -0.110 4.442 4.340 0.353 0.000 0.208 128 L C 2.163 179.058 176.870 0.043 0.000 1.077 128 L CA 1.759 56.618 54.840 0.032 0.000 0.747 128 L CB -1.498 40.524 42.059 -0.061 0.000 0.896 128 L HN -0.134 nan 8.230 nan 0.000 0.432 129 F N 0.617 120.549 119.950 -0.030 0.000 2.216 129 F HA -0.196 4.543 4.527 0.353 0.000 0.300 129 F C 2.472 178.312 175.800 0.067 0.000 1.085 129 F CA 1.870 59.866 58.000 -0.006 0.000 1.326 129 F CB -0.308 38.700 39.000 0.013 0.000 1.027 129 F HN 0.375 nan 8.300 nan 0.000 0.497 130 E N 0.612 120.863 120.200 0.085 0.000 2.110 130 E HA -0.229 4.333 4.350 0.353 0.000 0.193 130 E C 2.088 178.659 176.600 -0.048 0.000 0.988 130 E CA 1.886 58.298 56.400 0.019 0.000 0.804 130 E CB -0.351 29.466 29.700 0.194 0.000 0.745 130 E HN 0.685 nan 8.360 nan 0.000 0.458 131 I N -3.505 117.064 120.570 -0.003 0.000 3.783 131 I HA 0.340 4.722 4.170 0.353 0.000 0.310 131 I C 0.760 176.871 176.117 -0.009 0.000 1.274 131 I CA 0.196 61.509 61.300 0.022 0.000 1.294 131 I CB 0.879 38.946 38.000 0.111 0.000 1.051 131 I HN 0.006 nan 8.210 nan 0.000 0.435 132 A N 2.326 125.080 122.820 -0.111 0.000 3.453 132 A HA 0.495 5.027 4.320 0.353 0.000 0.262 132 A C -1.996 175.473 177.584 -0.191 0.000 1.026 132 A CA -0.722 51.228 52.037 -0.145 0.000 0.938 132 A CB -0.164 18.648 19.000 -0.314 0.000 1.246 132 A HN 0.095 nan 8.150 nan 0.000 0.546 133 P HA -0.132 nan 4.420 nan 0.000 0.222 133 P C 0.558 177.844 177.300 -0.024 0.000 1.147 133 P CA 1.177 64.043 63.100 -0.389 0.000 0.790 133 P CB 0.415 31.803 31.700 -0.521 0.000 0.780 134 E N -0.410 119.767 120.200 -0.038 0.000 2.479 134 E HA 0.091 4.653 4.350 0.353 0.000 0.193 134 E C 0.869 177.461 176.600 -0.012 0.000 1.049 134 E CA -0.521 55.883 56.400 0.006 0.000 0.870 134 E CB -0.340 29.359 29.700 -0.003 0.000 0.944 134 E HN 0.330 nan 8.360 nan 0.000 0.492 135 L N 1.611 122.795 121.223 -0.065 0.000 2.540 135 L HA -0.009 4.543 4.340 0.353 0.000 0.276 135 L C -0.457 176.340 176.870 -0.120 0.000 1.212 135 L CA 0.031 54.775 54.840 -0.160 0.000 0.893 135 L CB 0.536 42.381 42.059 -0.357 0.000 1.138 135 L HN -0.263 nan 8.230 nan 0.000 0.491 136 V N 5.631 125.477 119.914 -0.114 0.000 2.495 136 V HA 0.356 4.688 4.120 0.353 0.000 0.298 136 V C -0.045 176.001 176.094 -0.080 0.000 1.031 136 V CA -0.571 61.716 62.300 -0.022 0.000 0.871 136 V CB 1.502 33.340 31.823 0.025 0.000 0.988 136 V HN 0.500 nan 8.190 nan 0.000 0.432 137 F N 4.742 124.688 119.950 -0.006 0.000 2.403 137 F HA 0.319 5.061 4.527 0.357 0.000 0.320 137 F C -1.055 174.756 175.800 0.019 0.000 1.176 137 F CA -1.453 56.550 58.000 0.005 0.000 1.206 137 F CB 0.424 39.420 39.000 -0.006 0.000 1.235 137 F HN 0.355 nan 8.300 nan 0.000 0.565 138 P HA -0.179 nan 4.420 nan 0.000 0.219 138 P C 0.780 178.152 177.300 0.121 0.000 1.146 138 P CA 1.517 64.702 63.100 0.141 0.000 0.808 138 P CB -0.031 31.751 31.700 0.137 0.000 0.779 139 D N -1.704 118.777 120.400 0.136 0.000 2.349 139 D HA 0.033 4.885 4.640 0.353 0.000 0.224 139 D C 1.427 177.768 176.300 0.069 0.000 1.029 139 D CA 0.777 54.823 54.000 0.077 0.000 0.879 139 D CB -0.783 40.040 40.800 0.038 0.000 0.906 139 D HN 0.240 nan 8.370 nan 0.000 0.528 140 G N 0.066 108.926 108.800 0.100 0.000 2.194 140 G HA2 -0.268 3.903 3.960 0.353 0.000 0.236 140 G HA3 -0.268 3.903 3.960 0.353 0.000 0.236 140 G C -0.015 174.937 174.900 0.086 0.000 0.987 140 G CA 0.010 45.157 45.100 0.079 0.000 0.635 140 G HN 0.462 nan 8.290 nan 0.000 0.520 141 E N 0.850 121.112 120.200 0.104 0.000 2.373 141 E HA 0.460 5.022 4.350 0.353 0.000 0.267 141 E C 0.763 177.480 176.600 0.195 0.000 1.032 141 E CA -0.004 56.448 56.400 0.087 0.000 0.889 141 E CB 0.529 30.216 29.700 -0.022 0.000 0.984 141 E HN 0.331 nan 8.360 nan 0.000 0.425 142 M N 3.161 122.836 119.600 0.126 0.000 2.216 142 M HA 0.028 4.720 4.480 0.353 0.000 0.356 142 M C 1.047 177.446 176.300 0.165 0.000 1.205 142 M CA -0.312 55.072 55.300 0.140 0.000 1.122 142 M CB 1.147 33.799 32.600 0.086 0.000 1.571 142 M HN 0.572 nan 8.290 nan 0.000 0.464 143 L N 3.909 125.256 121.223 0.207 0.000 2.042 143 L HA -0.187 4.365 4.340 0.353 0.000 0.210 143 L C 2.398 179.248 176.870 -0.034 0.000 1.076 143 L CA 2.141 57.091 54.840 0.183 0.000 0.749 143 L CB -0.697 41.437 42.059 0.125 0.000 0.893 143 L HN 0.765 nan 8.230 nan 0.000 0.432 144 R N -1.294 119.223 120.500 0.029 0.000 2.091 144 R HA -0.193 4.359 4.340 0.353 0.000 0.238 144 R C 2.261 178.507 176.300 -0.090 0.000 1.136 144 R CA 1.611 57.660 56.100 -0.084 0.000 0.959 144 R CB -0.157 30.271 30.300 0.213 0.000 0.856 144 R HN 0.468 nan 8.270 nan 0.000 0.437 145 Q N 0.567 120.371 119.800 0.007 0.000 2.050 145 Q HA -0.143 4.409 4.340 0.353 0.000 0.202 145 Q C 2.242 178.186 176.000 -0.093 0.000 0.980 145 Q CA 1.564 57.371 55.803 0.008 0.000 0.840 145 Q CB -0.306 28.435 28.738 0.005 0.000 0.898 145 Q HN 0.453 nan 8.270 nan 0.000 0.424 146 I N 0.517 120.999 120.570 -0.146 0.000 2.163 146 I HA -0.313 4.069 4.170 0.353 0.000 0.243 146 I C 2.307 178.200 176.117 -0.372 0.000 1.085 146 I CA 0.998 62.159 61.300 -0.232 0.000 1.347 146 I CB -0.325 37.543 38.000 -0.220 0.000 1.044 146 I HN 0.141 nan 8.210 nan 0.000 0.408 147 L N -0.381 120.547 121.223 -0.491 0.000 2.083 147 L HA -0.249 4.303 4.340 0.353 0.000 0.209 147 L C 2.672 179.190 176.870 -0.587 0.000 1.083 147 L CA 1.206 55.598 54.840 -0.746 0.000 0.752 147 L CB -0.792 40.559 42.059 -1.180 0.000 0.899 147 L HN 0.368 nan 8.230 nan 0.000 0.433 148 H N -1.049 117.832 119.070 -0.316 0.000 2.428 148 H HA -0.064 4.704 4.556 0.354 0.000 0.296 148 H C 2.279 177.485 175.328 -0.202 0.000 1.062 148 H CA 1.781 57.711 56.048 -0.197 0.000 1.350 148 H CB -0.123 29.559 29.762 -0.133 0.000 1.403 148 H HN 0.323 nan 8.280 nan 0.000 0.533 149 T N 1.119 115.591 114.554 -0.136 0.000 2.851 149 T HA -0.033 4.529 4.350 0.353 0.000 0.262 149 T C 2.111 176.650 174.700 -0.269 0.000 1.043 149 T CA 0.561 62.562 62.100 -0.164 0.000 1.140 149 T CB 0.293 69.069 68.868 -0.153 0.000 0.872 149 T HN 0.211 nan 8.240 nan 0.000 0.446 150 R N 1.210 121.428 120.500 -0.469 0.000 2.153 150 R HA 0.334 4.886 4.340 0.353 0.000 0.218 150 R C 1.550 177.439 176.300 -0.686 0.000 1.072 150 R CA 0.658 56.305 56.100 -0.754 0.000 0.990 150 R CB -0.987 28.411 30.300 -1.504 0.000 0.889 150 R HN 0.414 nan 8.270 nan 0.000 0.452 151 A N 1.474 124.005 122.820 -0.482 0.000 2.687 151 A HA -0.208 4.324 4.320 0.353 0.000 0.299 151 A C -0.305 177.240 177.584 -0.065 0.000 1.497 151 A CA 0.355 52.280 52.037 -0.186 0.000 0.751 151 A CB -2.428 16.523 19.000 -0.082 0.000 1.048 151 A HN 0.168 nan 8.150 nan 0.000 0.464 152 F N 1.045 121.026 119.950 0.052 0.000 2.506 152 F HA 0.264 5.004 4.527 0.354 0.000 0.351 152 F C 1.125 177.107 175.800 0.302 0.000 1.136 152 F CA -0.406 57.670 58.000 0.128 0.000 1.298 152 F CB 0.259 39.291 39.000 0.052 0.000 1.145 152 F HN 0.382 nan 8.300 nan 0.000 0.593 153 D N 2.329 122.968 120.400 0.399 0.000 2.525 153 D HA -0.047 4.805 4.640 0.353 0.000 0.235 153 D C 0.329 176.733 176.300 0.173 0.000 1.137 153 D CA 0.117 54.252 54.000 0.225 0.000 0.868 153 D CB 0.485 41.371 40.800 0.142 0.000 1.180 153 D HN 0.459 nan 8.370 nan 0.000 0.465 154 K N 1.531 121.870 120.400 -0.101 0.000 2.336 154 K HA 0.202 4.734 4.320 0.353 0.000 0.262 154 K C -0.060 176.364 176.600 -0.294 0.000 0.992 154 K CA -0.312 55.672 56.287 -0.505 0.000 0.927 154 K CB 0.650 32.892 32.500 -0.429 0.000 0.956 154 K HN 0.329 nan 8.250 nan 0.000 0.495 155 L N 1.424 122.419 121.223 -0.379 0.000 2.375 155 L HA 0.292 4.844 4.340 0.353 0.000 0.268 155 L C 0.050 176.975 176.870 0.091 0.000 1.058 155 L CA -1.213 53.581 54.840 -0.078 0.000 0.803 155 L CB 1.067 43.036 42.059 -0.150 0.000 1.212 155 L HN 0.670 nan 8.230 nan 0.000 0.451 156 N N 1.263 120.075 118.700 0.186 0.000 2.443 156 N HA 0.271 5.223 4.740 0.353 0.000 0.295 156 N C -0.644 175.031 175.510 0.274 0.000 1.076 156 N CA -0.764 52.393 53.050 0.179 0.000 0.919 156 N CB 1.494 40.040 38.487 0.097 0.000 1.176 156 N HN 0.326 nan 8.380 nan 0.000 0.487 157 K N 0.660 121.149 120.400 0.149 0.000 2.355 157 K HA 0.039 4.571 4.320 0.353 0.000 0.270 157 K C 0.709 177.396 176.600 0.146 0.000 1.003 157 K CA -0.302 56.020 56.287 0.059 0.000 0.957 157 K CB 1.074 33.560 32.500 -0.023 0.000 0.939 157 K HN 0.554 nan 8.250 nan 0.000 0.482 158 W N 0.000 121.314 121.300 0.024 0.000 2.388 158 W HA 0.000 4.871 4.660 0.352 0.000 0.303 158 W CA 0.000 57.385 57.345 0.066 0.000 1.226 158 W CB 0.000 29.529 29.460 0.115 0.000 1.126 158 W HN 0.000 nan 8.180 nan 0.000 0.535