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 3mx4_1_D DATA FIRST_RESID 5 DATA SEQUENCE KFDRSEHVYR NDSFLELIKD AVRFFSGTPV HSLPPPERFQ GAGVYALYYT DATA SEQUENCE GHYSLYDEYS RINRKAYNLP IYVGKAVPAG WRQSRISDHE TRAGSELSNR DATA SEQUENCE IREHGRNIAK TSNLDLCDFS CRFVIFEATG SDMISTVQAA LIKIYKPLWN DATA SEQUENCE TVVDGFGNHT PGAGRFAQAK SDWDVIHPGR EWAEKCTGVH SEPYFIEERI DATA SEQUENCE KQYFSKSN 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.688 176.600 0.147 0.000 0.988 5 K CA 0.000 56.345 56.287 0.097 0.000 0.838 5 K CB 0.000 32.538 32.500 0.063 0.000 1.064 6 F N 1.747 121.707 119.950 0.018 0.000 2.923 6 F HA 0.367 4.893 4.527 -0.002 0.000 0.314 6 F C 0.024 175.850 175.800 0.043 0.000 1.196 6 F CA -0.423 57.592 58.000 0.025 0.000 1.320 6 F CB 0.324 39.338 39.000 0.022 0.000 0.953 6 F HN 0.708 nan 8.300 nan 0.000 0.505 7 D N 1.379 121.766 120.400 -0.021 0.000 2.177 7 D HA 0.387 5.025 4.640 -0.002 0.000 0.247 7 D C -0.002 176.244 176.300 -0.091 0.000 1.063 7 D CA -0.109 53.874 54.000 -0.030 0.000 0.867 7 D CB 0.965 41.768 40.800 0.006 0.000 1.168 7 D HN 0.130 nan 8.370 nan 0.000 0.445 8 R N 1.536 122.010 120.500 -0.044 0.000 3.515 8 R HA 0.520 4.859 4.340 -0.002 0.000 0.239 8 R C -0.726 175.615 176.300 0.067 0.000 1.336 8 R CA -0.592 55.481 56.100 -0.045 0.000 0.959 8 R CB 0.947 31.155 30.300 -0.153 0.000 1.524 8 R HN 0.379 nan 8.270 nan 0.000 0.466 9 S N 0.727 116.457 115.700 0.049 0.000 3.093 9 S HA 0.063 4.531 4.470 -0.002 0.000 0.251 9 S C -0.180 174.440 174.600 0.034 0.000 0.905 9 S CA -0.310 57.943 58.200 0.087 0.000 1.124 9 S CB 0.412 63.639 63.200 0.045 0.000 1.124 9 S HN 0.526 nan 8.310 nan 0.000 0.574 10 E N 0.696 120.874 120.200 -0.037 0.000 2.381 10 E HA -0.033 4.316 4.350 -0.002 0.000 0.198 10 E C 0.392 176.842 176.600 -0.249 0.000 1.204 10 E CA 0.503 56.828 56.400 -0.125 0.000 0.998 10 E CB -0.416 29.176 29.700 -0.179 0.000 1.080 10 E HN 0.585 nan 8.360 nan 0.000 0.481 11 H N -0.210 118.862 119.070 0.004 0.000 2.874 11 H HA 0.170 4.724 4.556 -0.002 0.000 0.264 11 H C 0.291 175.641 175.328 0.038 0.000 1.007 11 H CA -0.117 55.940 56.048 0.015 0.000 1.207 11 H CB 1.032 30.799 29.762 0.007 0.000 1.487 11 H HN 0.021 nan 8.280 nan 0.000 0.505 12 V N 1.983 121.979 119.914 0.137 0.000 2.583 12 V HA 0.018 4.137 4.120 -0.002 0.000 0.287 12 V C -0.468 175.719 176.094 0.155 0.000 1.051 12 V CA -0.033 62.337 62.300 0.116 0.000 1.010 12 V CB 0.797 32.659 31.823 0.065 0.000 0.988 12 V HN 0.238 nan 8.190 nan 0.000 0.478 13 Y N 5.455 125.759 120.300 0.007 0.000 2.376 13 Y HA 0.694 5.242 4.550 -0.002 0.000 0.340 13 Y C -0.034 175.864 175.900 -0.004 0.000 0.965 13 Y CA -0.814 57.283 58.100 -0.005 0.000 1.078 13 Y CB 1.319 39.770 38.460 -0.014 0.000 1.193 13 Y HN 0.582 nan 8.280 nan 0.000 0.452 14 R N 4.614 124.795 120.500 -0.531 0.000 2.750 14 R HA 0.448 4.787 4.340 -0.002 0.000 0.281 14 R C -1.673 174.277 176.300 -0.583 0.000 0.972 14 R CA -0.810 55.037 56.100 -0.422 0.000 0.912 14 R CB 1.569 31.755 30.300 -0.191 0.000 1.187 14 R HN 0.861 nan 8.270 nan 0.000 0.464 15 N N 1.357 119.860 118.700 -0.327 0.000 2.367 15 N HA 0.130 4.868 4.740 -0.002 0.000 0.278 15 N C -1.374 174.107 175.510 -0.048 0.000 1.117 15 N CA -0.415 52.517 53.050 -0.196 0.000 0.867 15 N CB 1.795 40.194 38.487 -0.146 0.000 1.649 15 N HN 0.570 nan 8.380 nan 0.000 0.479 16 D N 0.853 121.249 120.400 -0.008 0.000 2.500 16 D HA 0.156 4.795 4.640 -0.002 0.000 0.217 16 D C 0.908 177.245 176.300 0.060 0.000 1.159 16 D CA 0.166 54.182 54.000 0.025 0.000 0.828 16 D CB 0.425 41.228 40.800 0.004 0.000 1.039 16 D HN 0.292 nan 8.370 nan 0.000 0.512 17 S N 0.037 115.787 115.700 0.084 0.000 2.414 17 S HA 0.037 4.506 4.470 -0.002 0.000 0.227 17 S C 1.401 176.078 174.600 0.128 0.000 1.022 17 S CA -0.009 58.246 58.200 0.092 0.000 0.958 17 S CB -0.108 63.150 63.200 0.096 0.000 0.797 17 S HN 0.229 nan 8.310 nan 0.000 0.493 18 F N 1.609 121.577 119.950 0.031 0.000 2.234 18 F HA -0.009 4.517 4.527 -0.002 0.000 0.299 18 F C 1.799 177.623 175.800 0.040 0.000 1.087 18 F CA 0.625 58.652 58.000 0.044 0.000 1.340 18 F CB -0.045 38.989 39.000 0.058 0.000 1.031 18 F HN 0.129 nan 8.300 nan 0.000 0.500 19 L N 0.612 121.917 121.223 0.136 0.000 2.131 19 L HA -0.166 4.173 4.340 -0.002 0.000 0.210 19 L C 2.231 179.082 176.870 -0.033 0.000 1.092 19 L CA 1.657 56.523 54.840 0.044 0.000 0.759 19 L CB -1.021 41.080 42.059 0.070 0.000 0.903 19 L HN 0.119 nan 8.230 nan 0.000 0.435 20 E N -0.839 119.346 120.200 -0.025 0.000 2.110 20 E HA -0.213 4.135 4.350 -0.002 0.000 0.193 20 E C 2.164 178.715 176.600 -0.082 0.000 0.988 20 E CA 0.731 57.111 56.400 -0.034 0.000 0.804 20 E CB -0.232 29.461 29.700 -0.013 0.000 0.745 20 E HN 0.312 nan 8.360 nan 0.000 0.458 21 L N 0.794 121.911 121.223 -0.176 0.000 2.027 21 L HA -0.082 4.257 4.340 -0.002 0.000 0.206 21 L C 2.383 179.131 176.870 -0.203 0.000 1.074 21 L CA 1.193 55.891 54.840 -0.237 0.000 0.745 21 L CB -0.885 40.890 42.059 -0.473 0.000 0.898 21 L HN 0.096 nan 8.230 nan 0.000 0.433 22 I N -0.519 119.898 120.570 -0.255 0.000 2.286 22 I HA -0.321 3.848 4.170 -0.002 0.000 0.248 22 I C 2.490 178.592 176.117 -0.024 0.000 1.115 22 I CA 1.078 62.304 61.300 -0.123 0.000 1.392 22 I CB -0.166 37.776 38.000 -0.097 0.000 1.065 22 I HN 0.228 nan 8.210 nan 0.000 0.418 23 K N 0.166 120.550 120.400 -0.026 0.000 2.097 23 K HA -0.237 4.081 4.320 -0.002 0.000 0.205 23 K C 1.743 178.364 176.600 0.035 0.000 1.050 23 K CA 1.786 58.078 56.287 0.009 0.000 0.938 23 K CB -0.198 32.303 32.500 0.001 0.000 0.718 23 K HN 0.234 nan 8.250 nan 0.000 0.442 24 D N 0.434 120.843 120.400 0.016 0.000 2.117 24 D HA -0.126 4.513 4.640 -0.002 0.000 0.197 24 D C 1.679 178.040 176.300 0.102 0.000 0.987 24 D CA 1.452 55.475 54.000 0.038 0.000 0.829 24 D CB 0.049 40.843 40.800 -0.009 0.000 0.961 24 D HN 0.185 nan 8.370 nan 0.000 0.460 25 A N -0.179 122.698 122.820 0.096 0.000 1.902 25 A HA -0.101 4.218 4.320 -0.002 0.000 0.217 25 A C 2.549 180.295 177.584 0.271 0.000 1.181 25 A CA 1.550 53.699 52.037 0.187 0.000 0.623 25 A CB -0.869 18.245 19.000 0.190 0.000 0.818 25 A HN 0.213 nan 8.150 nan 0.000 0.443 26 V N -0.134 119.894 119.914 0.189 0.000 2.295 26 V HA -0.261 3.858 4.120 -0.002 0.000 0.246 26 V C 2.685 178.927 176.094 0.246 0.000 1.049 26 V CA 2.309 64.730 62.300 0.200 0.000 1.024 26 V CB -0.738 31.149 31.823 0.106 0.000 0.648 26 V HN 0.528 nan 8.190 nan 0.000 0.447 27 R N -1.243 119.366 120.500 0.182 0.000 2.081 27 R HA -0.168 4.171 4.340 -0.002 0.000 0.235 27 R C 2.226 178.631 176.300 0.175 0.000 1.131 27 R CA 1.925 58.120 56.100 0.159 0.000 0.960 27 R CB -0.492 29.875 30.300 0.110 0.000 0.856 27 R HN 0.522 nan 8.270 nan 0.000 0.436 28 F N 0.800 120.787 119.950 0.062 0.000 2.126 28 F HA -0.246 4.279 4.527 -0.002 0.000 0.299 28 F C 1.932 177.749 175.800 0.028 0.000 1.096 28 F CA 1.294 59.304 58.000 0.016 0.000 1.255 28 F CB -0.533 38.455 39.000 -0.019 0.000 0.997 28 F HN -0.072 nan 8.300 nan 0.000 0.479 29 F N 0.872 120.800 119.950 -0.037 0.000 2.043 29 F HA -0.299 4.227 4.527 -0.002 0.000 0.297 29 F C 2.604 178.305 175.800 -0.164 0.000 1.121 29 F CA 2.395 60.323 58.000 -0.119 0.000 1.199 29 F CB -0.972 38.062 39.000 0.057 0.000 0.968 29 F HN -0.082 nan 8.300 nan 0.000 0.478 30 S N -0.199 115.594 115.700 0.155 0.000 2.419 30 S HA -0.142 4.326 4.470 -0.002 0.000 0.235 30 S C 2.005 176.533 174.600 -0.121 0.000 1.019 30 S CA 1.073 59.321 58.200 0.079 0.000 0.982 30 S CB -0.959 62.362 63.200 0.201 0.000 0.789 30 S HN 0.632 nan 8.310 nan 0.000 0.490 31 G N 1.395 110.066 108.800 -0.216 0.000 2.939 31 G HA2 0.099 4.058 3.960 -0.002 0.000 0.210 31 G HA3 0.099 4.058 3.960 -0.002 0.000 0.210 31 G C 0.615 175.271 174.900 -0.407 0.000 1.160 31 G CA 0.305 45.252 45.100 -0.255 0.000 0.770 31 G HN 0.566 nan 8.290 nan 0.000 0.543 32 T N 0.142 114.325 114.554 -0.618 0.000 2.855 32 T HA 0.366 4.715 4.350 -0.002 0.000 0.314 32 T C -2.564 171.825 174.700 -0.519 0.000 1.077 32 T CA -1.202 60.490 62.100 -0.680 0.000 1.095 32 T CB 1.261 69.592 68.868 -0.895 0.000 0.987 32 T HN -0.117 nan 8.240 nan 0.000 0.546 33 P HA 0.316 nan 4.420 nan 0.000 0.271 33 P C -0.639 176.364 177.300 -0.495 0.000 1.216 33 P CA -0.575 62.271 63.100 -0.423 0.000 0.776 33 P CB 0.438 31.932 31.700 -0.343 0.000 0.881 34 V N 3.701 123.289 119.914 -0.543 0.000 2.567 34 V HA 0.292 4.411 4.120 -0.002 0.000 0.289 34 V C 0.192 175.887 176.094 -0.664 0.000 1.049 34 V CA 0.016 61.962 62.300 -0.590 0.000 0.969 34 V CB 0.490 31.814 31.823 -0.831 0.000 0.995 34 V HN 0.632 nan 8.190 nan 0.000 0.471 35 H N 0.105 119.059 119.070 -0.194 0.000 2.941 35 H HA 0.540 5.095 4.556 -0.002 0.000 0.344 35 H C 0.193 175.504 175.328 -0.028 0.000 1.235 35 H CA -0.294 55.715 56.048 -0.064 0.000 1.149 35 H CB 1.570 31.367 29.762 0.058 0.000 1.885 35 H HN 0.779 nan 8.280 nan 0.000 0.558 36 S N 0.484 116.296 115.700 0.187 0.000 2.598 36 S HA 0.150 4.618 4.470 -0.002 0.000 0.256 36 S C -0.284 174.421 174.600 0.174 0.000 1.350 36 S CA -0.583 57.707 58.200 0.151 0.000 0.984 36 S CB 0.480 63.760 63.200 0.133 0.000 0.930 36 S HN 0.424 nan 8.310 nan 0.000 0.577 37 L N 1.952 123.279 121.223 0.173 0.000 2.345 37 L HA 0.584 4.923 4.340 -0.002 0.000 0.274 37 L C -2.524 174.418 176.870 0.120 0.000 0.999 37 L CA -1.904 53.031 54.840 0.159 0.000 0.849 37 L CB 1.394 43.575 42.059 0.203 0.000 1.220 37 L HN 0.546 nan 8.230 nan 0.000 0.422 38 P HA 0.476 nan 4.420 nan 0.000 0.279 38 P C -2.844 174.501 177.300 0.074 0.000 1.276 38 P CA -1.968 61.164 63.100 0.054 0.000 0.801 38 P CB -0.181 31.522 31.700 0.004 0.000 1.127 39 P HA 0.088 nan 4.420 nan 0.000 0.269 39 P C -1.497 175.810 177.300 0.012 0.000 1.209 39 P CA -0.914 62.213 63.100 0.045 0.000 0.776 39 P CB -0.687 31.044 31.700 0.051 0.000 0.876 40 P HA -0.095 nan 4.420 nan 0.000 0.228 40 P C -0.099 177.204 177.300 0.005 0.000 1.151 40 P CA 1.458 64.564 63.100 0.010 0.000 0.770 40 P CB 0.634 32.346 31.700 0.020 0.000 0.786 41 E N -0.629 119.576 120.200 0.007 0.000 2.340 41 E HA 0.347 4.696 4.350 -0.002 0.000 0.273 41 E C -0.129 176.514 176.600 0.071 0.000 0.891 41 E CA -0.960 55.461 56.400 0.036 0.000 0.757 41 E CB 2.292 32.019 29.700 0.045 0.000 1.231 41 E HN -0.030 nan 8.360 nan 0.000 0.439 42 R N 1.410 121.915 120.500 0.009 0.000 2.615 42 R HA 0.522 4.860 4.340 -0.002 0.000 0.270 42 R C -0.329 175.986 176.300 0.025 0.000 1.081 42 R CA -0.164 55.876 56.100 -0.101 0.000 1.154 42 R CB 0.303 30.525 30.300 -0.129 0.000 1.063 42 R HN 0.431 nan 8.270 nan 0.000 0.519 43 F N -2.517 117.378 119.950 -0.092 0.000 2.703 43 F HA 0.317 4.843 4.527 -0.002 0.000 0.308 43 F C -1.069 174.705 175.800 -0.045 0.000 1.126 43 F CA -1.405 56.560 58.000 -0.058 0.000 0.959 43 F CB 1.079 40.044 39.000 -0.057 0.000 1.297 43 F HN 0.271 nan 8.300 nan 0.000 0.441 44 Q N 1.248 121.162 119.800 0.189 0.000 2.306 44 Q HA 0.685 5.024 4.340 -0.002 0.000 0.241 44 Q C 0.194 176.343 176.000 0.247 0.000 0.948 44 Q CA 0.429 56.303 55.803 0.119 0.000 0.886 44 Q CB 1.583 30.377 28.738 0.093 0.000 1.227 44 Q HN 1.263 nan 8.270 nan 0.000 0.457 45 G N -0.390 108.506 108.800 0.160 0.000 2.353 45 G HA2 0.372 4.331 3.960 -0.002 0.000 0.424 45 G HA3 0.372 4.331 3.960 -0.002 0.000 0.424 45 G C -1.878 173.134 174.900 0.187 0.000 1.320 45 G CA -0.488 44.735 45.100 0.204 0.000 0.995 45 G HN 0.749 nan 8.290 nan 0.000 0.580 46 A N -1.121 121.829 122.820 0.217 0.000 2.423 46 A HA 1.231 5.549 4.320 -0.002 0.000 0.304 46 A C 0.593 178.366 177.584 0.315 0.000 1.104 46 A CA 0.468 52.624 52.037 0.199 0.000 0.757 46 A CB 1.630 20.704 19.000 0.124 0.000 1.313 46 A HN 2.818 nan 8.150 nan 0.000 0.423 47 G N -1.320 107.658 108.800 0.297 0.000 2.399 47 G HA2 0.513 4.472 3.960 -0.002 0.000 0.256 47 G HA3 0.513 4.472 3.960 -0.002 0.000 0.256 47 G C -1.551 173.555 174.900 0.343 0.000 1.236 47 G CA 0.202 45.577 45.100 0.459 0.000 0.914 47 G HN 1.304 nan 8.290 nan 0.000 0.482 48 V N 0.621 120.813 119.914 0.464 0.000 2.881 48 V HA 0.846 4.964 4.120 -0.002 0.000 0.316 48 V C -0.482 175.897 176.094 0.475 0.000 1.070 48 V CA -0.478 61.989 62.300 0.279 0.000 0.976 48 V CB 1.274 33.193 31.823 0.160 0.000 1.038 48 V HN 1.137 nan 8.190 nan 0.000 0.446 49 Y N 0.574 121.045 120.300 0.284 0.000 2.615 49 Y HA 0.942 5.490 4.550 -0.002 0.000 0.341 49 Y C -0.552 175.508 175.900 0.267 0.000 1.089 49 Y CA -1.365 56.971 58.100 0.392 0.000 1.049 49 Y CB 1.768 40.427 38.460 0.332 0.000 1.296 49 Y HN 0.764 nan 8.280 nan 0.000 0.470 50 A N 2.195 125.301 122.820 0.477 0.000 2.422 50 A HA 0.739 5.058 4.320 -0.002 0.000 0.302 50 A C -2.183 175.495 177.584 0.157 0.000 1.041 50 A CA -0.695 51.438 52.037 0.159 0.000 0.708 50 A CB 1.269 20.326 19.000 0.095 0.000 1.257 50 A HN 0.565 nan 8.150 nan 0.000 0.414 51 L N 1.861 123.093 121.223 0.016 0.000 2.322 51 L HA 0.596 4.935 4.340 -0.002 0.000 0.279 51 L C -0.737 175.962 176.870 -0.286 0.000 1.036 51 L CA -0.446 54.428 54.840 0.056 0.000 0.807 51 L CB 0.381 42.532 42.059 0.153 0.000 1.226 51 L HN 0.654 nan 8.230 nan 0.000 0.433 52 Y N 1.822 122.195 120.300 0.122 0.000 2.485 52 Y HA 0.504 5.053 4.550 -0.002 0.000 0.345 52 Y C -0.708 175.193 175.900 0.001 0.000 0.998 52 Y CA -0.647 57.473 58.100 0.034 0.000 1.059 52 Y CB 1.989 40.538 38.460 0.148 0.000 1.234 52 Y HN 0.438 nan 8.280 nan 0.000 0.461 53 Y N 1.009 121.140 120.300 -0.280 0.000 2.429 53 Y HA 0.481 5.030 4.550 -0.002 0.000 0.342 53 Y C 0.435 176.181 175.900 -0.258 0.000 1.004 53 Y CA -0.912 56.860 58.100 -0.547 0.000 1.075 53 Y CB 2.008 39.968 38.460 -0.834 0.000 1.214 53 Y HN 0.681 nan 8.280 nan 0.000 0.455 54 T N 0.327 114.385 114.554 -0.826 0.000 3.262 54 T HA 0.388 4.736 4.350 -0.002 0.000 0.300 54 T C 0.556 174.712 174.700 -0.907 0.000 0.959 54 T CA 0.115 61.866 62.100 -0.581 0.000 0.936 54 T CB -0.395 68.274 68.868 -0.332 0.000 1.169 54 T HN 0.773 nan 8.240 nan 0.000 0.532 55 G N 0.174 107.918 108.800 -1.761 0.000 2.508 55 G HA2 0.436 4.395 3.960 -0.002 0.000 0.278 55 G HA3 0.436 4.395 3.960 -0.002 0.000 0.278 55 G C 0.090 174.669 174.900 -0.534 0.000 1.389 55 G CA -0.453 43.941 45.100 -1.177 0.000 1.050 55 G HN 0.472 nan 8.290 nan 0.000 0.522 56 H N -1.828 117.324 119.070 0.136 0.000 3.230 56 H HA 0.091 4.646 4.556 -0.002 0.000 0.259 56 H C -0.533 174.932 175.328 0.228 0.000 1.195 56 H CA -0.777 55.365 56.048 0.156 0.000 1.112 56 H CB 0.128 29.924 29.762 0.058 0.000 1.638 56 H HN 0.436 nan 8.280 nan 0.000 0.624 57 Y N 3.467 123.986 120.300 0.365 0.000 2.805 57 Y HA -0.137 4.412 4.550 -0.002 0.000 0.331 57 Y C 1.798 177.760 175.900 0.103 0.000 1.241 57 Y CA 0.427 58.642 58.100 0.192 0.000 1.546 57 Y CB 0.909 39.456 38.460 0.145 0.000 1.248 57 Y HN 0.116 nan 8.280 nan 0.000 0.559 58 S N 5.296 120.643 115.700 -0.587 0.000 2.383 58 S HA -0.240 4.228 4.470 -0.002 0.000 0.229 58 S C 1.776 176.120 174.600 -0.427 0.000 1.030 58 S CA 1.680 59.641 58.200 -0.397 0.000 1.002 58 S CB -0.630 62.371 63.200 -0.331 0.000 0.829 58 S HN 0.845 nan 8.310 nan 0.000 0.467 59 L N -0.915 119.834 121.223 -0.790 0.000 2.191 59 L HA -0.054 4.284 4.340 -0.002 0.000 0.212 59 L C 1.425 178.322 176.870 0.045 0.000 1.103 59 L CA 1.223 55.836 54.840 -0.379 0.000 0.769 59 L CB -0.420 41.393 42.059 -0.410 0.000 0.908 59 L HN 0.410 nan 8.230 nan 0.000 0.438 60 Y N -2.506 117.835 120.300 0.068 0.000 2.612 60 Y HA 0.095 4.644 4.550 -0.002 0.000 0.250 60 Y C 1.593 177.568 175.900 0.124 0.000 1.175 60 Y CA -1.248 56.969 58.100 0.194 0.000 1.205 60 Y CB -0.518 38.151 38.460 0.349 0.000 1.201 60 Y HN 0.040 nan 8.280 nan 0.000 0.532 61 D N 1.375 121.853 120.400 0.130 0.000 2.203 61 D HA -0.193 4.445 4.640 -0.002 0.000 0.199 61 D C 1.591 177.864 176.300 -0.046 0.000 0.997 61 D CA 1.626 55.681 54.000 0.092 0.000 0.863 61 D CB 0.329 41.148 40.800 0.032 0.000 0.928 61 D HN 0.507 nan 8.370 nan 0.000 0.458 62 E N -0.686 119.318 120.200 -0.328 0.000 2.160 62 E HA -0.230 4.118 4.350 -0.002 0.000 0.195 62 E C 2.150 178.589 176.600 -0.269 0.000 0.991 62 E CA 0.760 56.895 56.400 -0.442 0.000 0.810 62 E CB -0.678 28.446 29.700 -0.960 0.000 0.742 62 E HN 0.496 nan 8.360 nan 0.000 0.466 63 Y N 2.292 122.542 120.300 -0.083 0.000 2.256 63 Y HA -0.206 4.342 4.550 -0.002 0.000 0.288 63 Y C 2.948 178.819 175.900 -0.049 0.000 1.155 63 Y CA 1.500 59.626 58.100 0.044 0.000 1.203 63 Y CB -0.672 37.903 38.460 0.191 0.000 0.980 63 Y HN 0.123 nan 8.280 nan 0.000 0.530 64 S N -0.144 115.573 115.700 0.028 0.000 2.474 64 S HA -0.122 4.347 4.470 -0.002 0.000 0.235 64 S C 1.812 176.380 174.600 -0.053 0.000 0.997 64 S CA 0.839 58.969 58.200 -0.117 0.000 0.949 64 S CB -0.189 62.856 63.200 -0.258 0.000 0.766 64 S HN 0.469 nan 8.310 nan 0.000 0.517 65 R N 0.149 120.635 120.500 -0.023 0.000 2.123 65 R HA 0.400 4.739 4.340 -0.002 0.000 0.209 65 R C 2.189 178.484 176.300 -0.009 0.000 1.078 65 R CA 0.788 56.875 56.100 -0.022 0.000 1.028 65 R CB -0.353 29.929 30.300 -0.030 0.000 0.939 65 R HN 0.399 nan 8.270 nan 0.000 0.463 66 I N 1.359 121.943 120.570 0.023 0.000 2.315 66 I HA -0.225 3.943 4.170 -0.002 0.000 0.248 66 I C 0.956 177.110 176.117 0.062 0.000 1.117 66 I CA 1.485 62.826 61.300 0.069 0.000 1.404 66 I CB -0.170 37.916 38.000 0.143 0.000 1.071 66 I HN 0.209 nan 8.210 nan 0.000 0.419 67 N N -0.014 118.715 118.700 0.050 0.000 2.235 67 N HA 0.032 4.770 4.740 -0.002 0.000 0.209 67 N C 1.612 177.002 175.510 -0.200 0.000 1.122 67 N CA -0.242 52.778 53.050 -0.051 0.000 0.845 67 N CB 0.277 38.773 38.487 0.015 0.000 1.004 67 N HN 0.188 nan 8.380 nan 0.000 0.499 68 R N 1.616 122.036 120.500 -0.133 0.000 2.080 68 R HA -0.157 4.181 4.340 -0.002 0.000 0.236 68 R C 2.104 178.291 176.300 -0.188 0.000 1.137 68 R CA 2.145 58.156 56.100 -0.148 0.000 0.943 68 R CB -0.095 30.154 30.300 -0.084 0.000 0.846 68 R HN 0.074 nan 8.270 nan 0.000 0.431 69 K N -0.471 119.834 120.400 -0.159 0.000 2.367 69 K HA 0.505 4.823 4.320 -0.002 0.000 0.194 69 K C 0.181 176.675 176.600 -0.178 0.000 1.027 69 K CA 0.664 56.867 56.287 -0.141 0.000 1.075 69 K CB 0.721 33.171 32.500 -0.084 0.000 0.845 69 K HN 0.574 nan 8.250 nan 0.000 0.529 70 A N -0.933 121.733 122.820 -0.257 0.000 2.581 70 A HA 0.555 4.874 4.320 -0.002 0.000 0.294 70 A C -1.691 175.669 177.584 -0.374 0.000 1.035 70 A CA -0.857 51.015 52.037 -0.276 0.000 0.684 70 A CB 0.081 19.015 19.000 -0.111 0.000 1.282 70 A HN 0.304 nan 8.150 nan 0.000 0.417 71 Y N 2.665 122.838 120.300 -0.212 0.000 2.573 71 Y HA 0.131 4.679 4.550 -0.002 0.000 0.346 71 Y C 1.366 177.157 175.900 -0.181 0.000 1.198 71 Y CA -0.062 57.820 58.100 -0.364 0.000 1.627 71 Y CB -0.015 37.944 38.460 -0.836 0.000 1.457 71 Y HN 0.681 nan 8.280 nan 0.000 0.483 72 N N 1.341 120.125 118.700 0.141 0.000 2.368 72 N HA 0.026 4.765 4.740 -0.002 0.000 0.178 72 N C -0.355 175.354 175.510 0.332 0.000 1.021 72 N CA 0.480 53.667 53.050 0.228 0.000 0.875 72 N CB 0.389 38.980 38.487 0.174 0.000 1.020 72 N HN 0.333 nan 8.380 nan 0.000 0.433 73 L N 2.897 124.345 121.223 0.375 0.000 2.372 73 L HA 0.516 4.854 4.340 -0.002 0.000 0.273 73 L C -2.690 174.250 176.870 0.116 0.000 0.989 73 L CA -2.103 52.911 54.840 0.291 0.000 0.841 73 L CB 1.762 44.059 42.059 0.396 0.000 1.225 73 L HN -0.114 nan 8.230 nan 0.000 0.414 74 P HA 0.226 nan 4.420 nan 0.000 0.276 74 P C 0.633 177.708 177.300 -0.376 0.000 1.244 74 P CA -0.169 62.527 63.100 -0.673 0.000 0.801 74 P CB 1.522 32.738 31.700 -0.807 0.000 1.006 75 I N -0.043 120.214 120.570 -0.522 0.000 3.462 75 I HA 0.134 4.303 4.170 -0.002 0.000 0.290 75 I C -0.287 175.589 176.117 -0.402 0.000 1.236 75 I CA 0.365 61.278 61.300 -0.646 0.000 1.418 75 I CB 0.256 37.547 38.000 -1.181 0.000 1.102 75 I HN 0.212 nan 8.210 nan 0.000 0.441 76 Y N -0.492 119.577 120.300 -0.385 0.000 2.521 76 Y HA 0.516 5.065 4.550 -0.002 0.000 0.332 76 Y C -1.537 174.260 175.900 -0.172 0.000 1.121 76 Y CA -0.987 57.030 58.100 -0.139 0.000 1.037 76 Y CB 1.587 40.086 38.460 0.065 0.000 1.330 76 Y HN -0.365 nan 8.280 nan 0.000 0.452 77 V N 4.934 124.375 119.914 -0.787 0.000 2.531 77 V HA 0.902 5.021 4.120 -0.002 0.000 0.301 77 V C -0.074 175.337 176.094 -1.140 0.000 1.034 77 V CA -0.033 61.821 62.300 -0.743 0.000 0.865 77 V CB 1.465 32.992 31.823 -0.493 0.000 0.995 77 V HN 0.993 nan 8.190 nan 0.000 0.424 78 G N 3.712 111.816 108.800 -1.160 0.000 2.733 78 G HA2 0.828 4.787 3.960 -0.002 0.000 0.288 78 G HA3 0.828 4.787 3.960 -0.002 0.000 0.288 78 G C -1.370 173.031 174.900 -0.832 0.000 1.373 78 G CA -0.808 43.677 45.100 -1.024 0.000 0.895 78 G HN 0.783 nan 8.290 nan 0.000 0.479 79 K N -1.441 118.774 120.400 -0.308 0.000 2.477 79 K HA 0.837 5.156 4.320 -0.002 0.000 0.255 79 K C -1.193 175.449 176.600 0.071 0.000 0.952 79 K CA -0.929 55.303 56.287 -0.093 0.000 0.826 79 K CB 2.541 34.935 32.500 -0.177 0.000 1.331 79 K HN 0.927 nan 8.250 nan 0.000 0.437 80 A N 1.866 124.738 122.820 0.087 0.000 2.393 80 A HA 0.618 4.937 4.320 -0.002 0.000 0.306 80 A C -1.448 176.094 177.584 -0.070 0.000 1.050 80 A CA -0.803 51.254 52.037 0.033 0.000 0.724 80 A CB 2.015 21.077 19.000 0.104 0.000 1.248 80 A HN 0.433 nan 8.150 nan 0.000 0.424 81 V N 3.128 122.937 119.914 -0.174 0.000 2.769 81 V HA 0.573 4.692 4.120 -0.002 0.000 0.312 81 V C -2.267 173.764 176.094 -0.105 0.000 1.058 81 V CA -2.054 60.057 62.300 -0.315 0.000 0.952 81 V CB 2.209 33.570 31.823 -0.770 0.000 1.019 81 V HN 0.839 nan 8.190 nan 0.000 0.445 82 P HA 0.228 nan 4.420 nan 0.000 0.269 82 P C -0.772 176.600 177.300 0.121 0.000 1.215 82 P CA -0.034 63.112 63.100 0.077 0.000 0.780 82 P CB 0.417 32.188 31.700 0.119 0.000 0.898 83 A N 2.179 125.057 122.820 0.096 0.000 2.483 83 A HA 0.422 4.740 4.320 -0.002 0.000 0.238 83 A C 1.504 179.166 177.584 0.130 0.000 1.070 83 A CA 0.690 52.787 52.037 0.100 0.000 0.770 83 A CB -1.339 17.698 19.000 0.061 0.000 1.008 83 A HN 0.887 nan 8.150 nan 0.000 0.497 84 G N 0.258 109.138 108.800 0.133 0.000 2.162 84 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.260 84 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.260 84 G C 0.763 175.756 174.900 0.155 0.000 0.976 84 G CA 1.110 46.279 45.100 0.114 0.000 0.655 84 G HN 1.501 nan 8.290 nan 0.000 0.533 85 W N 1.014 122.320 121.300 0.010 0.000 2.338 85 W HA -0.031 4.628 4.660 -0.002 0.000 0.304 85 W C 2.488 179.008 176.519 0.002 0.000 1.212 85 W CA 2.134 59.484 57.345 0.008 0.000 1.264 85 W CB -0.175 29.291 29.460 0.010 0.000 1.142 85 W HN 0.246 nan 8.180 nan 0.000 0.512 86 R N 0.024 120.539 120.500 0.025 0.000 2.170 86 R HA -0.230 4.109 4.340 -0.002 0.000 0.242 86 R C 2.007 178.161 176.300 -0.244 0.000 1.145 86 R CA 2.031 57.997 56.100 -0.224 0.000 0.984 86 R CB -0.341 29.948 30.300 -0.018 0.000 0.869 86 R HN 0.586 nan 8.270 nan 0.000 0.455 87 Q N -1.145 118.566 119.800 -0.147 0.000 2.729 87 Q HA 0.341 4.680 4.340 -0.002 0.000 0.228 87 Q C -0.056 175.865 176.000 -0.133 0.000 1.021 87 Q CA -0.037 55.683 55.803 -0.138 0.000 0.561 87 Q CB 0.523 29.216 28.738 -0.075 0.000 3.921 87 Q HN 0.035 nan 8.270 nan 0.000 0.430 88 S N -0.633 115.029 115.700 -0.063 0.000 2.537 88 S HA 0.732 5.201 4.470 -0.002 0.000 0.270 88 S C -0.234 174.370 174.600 0.006 0.000 1.142 88 S CA -0.376 57.806 58.200 -0.029 0.000 0.870 88 S CB 1.393 64.574 63.200 -0.032 0.000 1.112 88 S HN 0.721 nan 8.310 nan 0.000 0.466 89 R N -0.047 120.473 120.500 0.033 0.000 3.066 89 R HA 0.811 5.149 4.340 -0.002 0.000 0.220 89 R C 1.844 178.158 176.300 0.024 0.000 1.122 89 R CA 0.931 57.053 56.100 0.037 0.000 1.083 89 R CB -1.528 28.805 30.300 0.055 0.000 0.947 89 R HN 2.026 nan 8.270 nan 0.000 0.495 90 I N -1.312 119.273 120.570 0.025 0.000 2.876 90 I HA 0.498 4.666 4.170 -0.002 0.000 0.264 90 I C 1.548 177.678 176.117 0.022 0.000 1.204 90 I CA 1.978 63.290 61.300 0.019 0.000 1.485 90 I CB -1.220 36.790 38.000 0.017 0.000 1.103 90 I HN 1.231 nan 8.210 nan 0.000 0.446 91 S N -0.325 115.393 115.700 0.030 0.000 2.775 91 S HA 0.630 5.099 4.470 -0.002 0.000 0.277 91 S C 0.081 174.709 174.600 0.047 0.000 1.156 91 S CA 0.377 58.601 58.200 0.040 0.000 1.081 91 S CB 0.448 nan 63.200 nan 0.000 1.054 91 S HN 0.840 nan 8.310 nan 0.000 0.482 92 D N 0.172 120.599 120.400 0.044 0.000 3.013 92 D HA 0.481 5.120 4.640 -0.002 0.000 0.235 92 D C 0.935 177.253 176.300 0.029 0.000 1.540 92 D CA 0.664 54.687 54.000 0.037 0.000 1.303 92 D CB -1.096 nan 40.800 nan 0.000 0.980 92 D HN 1.528 nan 8.370 nan 0.000 0.250 93 H N -0.650 118.436 119.070 0.027 0.000 3.241 93 H HA 0.465 5.019 4.556 -0.002 0.000 0.236 93 H C 0.891 176.241 175.328 0.036 0.000 0.801 93 H CA 1.361 57.427 56.048 0.031 0.000 1.394 93 H CB -1.239 nan 29.762 nan 0.000 1.482 93 H HN 0.898 nan 8.280 nan 0.000 0.500 94 E N 1.234 121.462 120.200 0.046 0.000 2.572 94 E HA 0.407 4.756 4.350 -0.002 0.000 0.220 94 E C 1.890 178.528 176.600 0.063 0.000 0.945 94 E CA 1.427 57.861 56.400 0.056 0.000 1.070 94 E CB -0.857 nan 29.700 nan 0.000 1.090 94 E HN 2.229 nan 8.360 nan 0.000 0.506 95 T N -2.354 112.238 114.554 0.063 0.000 7.013 95 T HA -0.212 4.137 4.350 -0.002 0.000 0.288 95 T C 1.782 176.508 174.700 0.042 0.000 2.146 95 T CA 3.018 65.150 62.100 0.054 0.000 3.498 95 T CB -2.338 nan 68.868 nan 0.000 1.517 95 T HN 1.462 nan 8.240 nan 0.000 1.113 96 R N -0.126 120.397 120.500 0.038 0.000 2.282 96 R HA 0.849 5.188 4.340 -0.002 0.000 0.195 96 R C 1.356 177.669 176.300 0.022 0.000 0.909 96 R CA 1.573 57.690 56.100 0.028 0.000 1.039 96 R CB -0.142 nan 30.300 nan 0.000 1.015 96 R HN 2.121 nan 8.270 nan 0.000 0.513 97 A N 0.803 123.638 122.820 0.024 0.000 2.271 97 A HA 0.680 4.999 4.320 -0.002 0.000 0.317 97 A C 0.736 178.335 177.584 0.025 0.000 1.245 97 A CA -0.254 51.803 52.037 0.034 0.000 0.857 97 A CB 0.649 nan 19.000 nan 0.000 1.175 97 A HN 0.677 nan 8.150 nan 0.000 0.512 98 G N 1.002 109.819 108.800 0.028 0.000 2.554 98 G HA2 0.401 4.360 3.960 -0.002 0.000 0.238 98 G HA3 0.401 4.360 3.960 -0.002 0.000 0.238 98 G C 0.586 175.482 174.900 -0.007 0.000 1.259 98 G CA 0.452 45.559 45.100 0.011 0.000 0.843 98 G HN 1.532 nan 8.290 nan 0.000 0.582 99 S N -0.270 115.398 115.700 -0.053 0.000 2.384 99 S HA 0.173 4.642 4.470 -0.002 0.000 0.227 99 S C 0.995 175.501 174.600 -0.155 0.000 1.257 99 S CA -0.158 57.966 58.200 -0.127 0.000 1.249 99 S CB 0.737 63.820 63.200 -0.195 0.000 1.018 99 S HN 0.723 nan 8.310 nan 0.000 0.478 100 E N 0.780 120.937 120.200 -0.071 0.000 2.274 100 E HA -0.078 4.270 4.350 -0.002 0.000 0.194 100 E C 1.547 178.114 176.600 -0.055 0.000 0.996 100 E CA 0.251 56.619 56.400 -0.054 0.000 0.840 100 E CB -0.435 29.260 29.700 -0.007 0.000 0.772 100 E HN 0.542 nan 8.360 nan 0.000 0.491 101 L N 1.770 122.967 121.223 -0.043 0.000 2.005 101 L HA -0.083 4.256 4.340 -0.002 0.000 0.207 101 L C 2.612 179.350 176.870 -0.220 0.000 1.072 101 L CA 2.045 56.887 54.840 0.004 0.000 0.744 101 L CB -1.083 41.101 42.059 0.208 0.000 0.895 101 L HN 0.168 nan 8.230 nan 0.000 0.433 102 S N -0.441 114.905 115.700 -0.589 0.000 2.353 102 S HA -0.261 4.208 4.470 -0.002 0.000 0.222 102 S C 1.848 176.192 174.600 -0.428 0.000 1.035 102 S CA 2.032 59.724 58.200 -0.847 0.000 1.025 102 S CB -0.598 61.790 63.200 -1.353 0.000 0.902 102 S HN 0.692 nan 8.310 nan 0.000 0.440 103 N N 0.217 118.731 118.700 -0.311 0.000 2.069 103 N HA -0.091 4.648 4.740 -0.002 0.000 0.191 103 N C 2.038 177.467 175.510 -0.136 0.000 1.031 103 N CA 1.172 54.107 53.050 -0.192 0.000 0.852 103 N CB -0.115 38.287 38.487 -0.142 0.000 1.018 103 N HN 0.298 nan 8.380 nan 0.000 0.423 104 R N 0.782 121.226 120.500 -0.094 0.000 2.148 104 R HA 0.012 4.351 4.340 -0.002 0.000 0.227 104 R C 2.051 178.321 176.300 -0.050 0.000 1.103 104 R CA 0.574 56.688 56.100 0.024 0.000 0.983 104 R CB -0.485 29.891 30.300 0.126 0.000 0.874 104 R HN 0.390 nan 8.270 nan 0.000 0.451 105 I N 0.496 120.888 120.570 -0.297 0.000 2.286 105 I HA -0.230 3.938 4.170 -0.002 0.000 0.245 105 I C 2.388 178.420 176.117 -0.141 0.000 1.104 105 I CA 1.226 62.301 61.300 -0.375 0.000 1.397 105 I CB -0.132 37.649 38.000 -0.365 0.000 1.072 105 I HN 0.076 nan 8.210 nan 0.000 0.417 106 R N 0.417 120.835 120.500 -0.136 0.000 2.092 106 R HA -0.203 4.136 4.340 -0.002 0.000 0.231 106 R C 2.181 178.437 176.300 -0.073 0.000 1.119 106 R CA 1.487 57.532 56.100 -0.091 0.000 0.970 106 R CB -0.449 29.784 30.300 -0.111 0.000 0.864 106 R HN 0.441 nan 8.270 nan 0.000 0.440 107 E N 0.680 120.823 120.200 -0.096 0.000 2.110 107 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 107 E C 1.645 178.096 176.600 -0.249 0.000 0.988 107 E CA 1.095 57.392 56.400 -0.171 0.000 0.804 107 E CB 0.040 29.614 29.700 -0.210 0.000 0.745 107 E HN 0.543 nan 8.360 nan 0.000 0.458 108 H N -0.628 118.353 119.070 -0.147 0.000 2.389 108 H HA -0.040 4.515 4.556 -0.002 0.000 0.299 108 H C 2.163 177.506 175.328 0.026 0.000 1.081 108 H CA 1.077 57.050 56.048 -0.125 0.000 1.345 108 H CB -0.268 29.491 29.762 -0.004 0.000 1.393 108 H HN 0.358 nan 8.280 nan 0.000 0.520 109 G N 1.210 110.072 108.800 0.104 0.000 2.505 109 G HA2 -0.301 3.657 3.960 -0.002 0.000 0.220 109 G HA3 -0.301 3.657 3.960 -0.002 0.000 0.220 109 G C 1.906 176.825 174.900 0.033 0.000 1.145 109 G CA 0.602 45.736 45.100 0.056 0.000 0.761 109 G HN 0.332 nan 8.290 nan 0.000 0.571 110 R N -0.152 120.341 120.500 -0.011 0.000 2.090 110 R HA -0.024 4.315 4.340 -0.002 0.000 0.228 110 R C 2.482 178.779 176.300 -0.006 0.000 1.110 110 R CA 0.999 57.088 56.100 -0.019 0.000 0.973 110 R CB -0.223 30.045 30.300 -0.054 0.000 0.869 110 R HN 0.268 nan 8.270 nan 0.000 0.440 111 N N 0.987 119.666 118.700 -0.035 0.000 2.084 111 N HA -0.138 4.601 4.740 -0.002 0.000 0.190 111 N C 1.787 177.398 175.510 0.169 0.000 1.030 111 N CA 1.255 54.303 53.050 -0.004 0.000 0.849 111 N CB -0.230 38.123 38.487 -0.223 0.000 1.012 111 N HN 0.162 nan 8.380 nan 0.000 0.423 112 I N 0.936 121.625 120.570 0.200 0.000 2.264 112 I HA -0.270 3.899 4.170 -0.002 0.000 0.248 112 I C 2.183 178.372 176.117 0.121 0.000 1.111 112 I CA 1.081 62.482 61.300 0.168 0.000 1.382 112 I CB -0.288 37.692 38.000 -0.034 0.000 1.060 112 I HN 0.087 nan 8.210 nan 0.000 0.418 113 A N 0.534 123.406 122.820 0.087 0.000 1.940 113 A HA -0.255 4.064 4.320 -0.002 0.000 0.219 113 A C 2.276 179.894 177.584 0.058 0.000 1.176 113 A CA 1.764 53.844 52.037 0.073 0.000 0.631 113 A CB -0.459 18.572 19.000 0.050 0.000 0.814 113 A HN 0.324 nan 8.150 nan 0.000 0.446 114 K N -0.012 120.420 120.400 0.053 0.000 2.211 114 K HA -0.050 4.269 4.320 -0.002 0.000 0.203 114 K C 1.088 177.699 176.600 0.020 0.000 1.050 114 K CA 1.087 57.392 56.287 0.030 0.000 0.945 114 K CB -0.327 32.183 32.500 0.016 0.000 0.732 114 K HN 0.727 nan 8.250 nan 0.000 0.451 115 T N -2.545 112.031 114.554 0.035 0.000 2.813 115 T HA 0.079 4.428 4.350 -0.002 0.000 0.297 115 T C 1.009 175.699 174.700 -0.015 0.000 1.036 115 T CA -0.497 61.590 62.100 -0.022 0.000 1.044 115 T CB 1.612 70.437 68.868 -0.072 0.000 0.993 115 T HN -0.153 nan 8.240 nan 0.000 0.535 116 S N 0.945 116.620 115.700 -0.042 0.000 2.503 116 S HA 0.058 4.527 4.470 -0.002 0.000 0.215 116 S C 1.469 176.060 174.600 -0.015 0.000 1.003 116 S CA 0.006 58.194 58.200 -0.019 0.000 0.910 116 S CB -0.203 62.982 63.200 -0.025 0.000 0.790 116 S HN 0.936 nan 8.310 nan 0.000 0.514 117 N N 0.864 119.525 118.700 -0.066 0.000 2.187 117 N HA 0.212 4.951 4.740 -0.002 0.000 0.212 117 N C -0.324 175.103 175.510 -0.137 0.000 1.152 117 N CA -0.055 52.928 53.050 -0.111 0.000 0.872 117 N CB -0.053 38.278 38.487 -0.261 0.000 1.025 117 N HN 0.227 nan 8.380 nan 0.000 0.514 118 L N 0.010 121.222 121.223 -0.019 0.000 2.362 118 L HA 0.407 4.746 4.340 -0.002 0.000 0.275 118 L C -0.752 176.272 176.870 0.257 0.000 0.998 118 L CA -0.861 54.075 54.840 0.160 0.000 0.820 118 L CB 2.038 44.222 42.059 0.209 0.000 1.270 118 L HN 0.015 nan 8.230 nan 0.000 0.415 119 D N 2.219 122.820 120.400 0.335 0.000 2.232 119 D HA 0.111 4.749 4.640 -0.002 0.000 0.242 119 D C 0.705 177.252 176.300 0.411 0.000 1.093 119 D CA -0.468 53.705 54.000 0.287 0.000 0.845 119 D CB 2.088 43.006 40.800 0.197 0.000 1.124 119 D HN 0.325 nan 8.370 nan 0.000 0.467 120 L N 3.961 125.391 121.223 0.344 0.000 2.187 120 L HA -0.156 4.183 4.340 -0.002 0.000 0.213 120 L C 2.093 179.166 176.870 0.339 0.000 1.100 120 L CA 1.380 56.445 54.840 0.375 0.000 0.765 120 L CB -0.456 41.729 42.059 0.209 0.000 0.904 120 L HN 0.572 nan 8.230 nan 0.000 0.437 121 C N -0.597 118.834 119.300 0.218 0.000 2.500 121 C HA -0.004 4.455 4.460 -0.002 0.000 0.273 121 C C 1.748 176.787 174.990 0.081 0.000 1.428 121 C CA 0.119 59.220 59.018 0.139 0.000 1.766 121 C CB -0.979 26.817 27.740 0.094 0.000 1.817 121 C HN 0.482 nan 8.230 nan 0.000 0.543 122 D N -0.583 119.845 120.400 0.047 0.000 2.339 122 D HA 0.171 4.810 4.640 -0.002 0.000 0.217 122 D C 0.059 176.142 176.300 -0.362 0.000 1.050 122 D CA 0.430 54.283 54.000 -0.244 0.000 0.856 122 D CB 0.112 40.628 40.800 -0.474 0.000 0.922 122 D HN 0.338 nan 8.370 nan 0.000 0.518 123 F N 0.111 120.117 119.950 0.094 0.000 2.507 123 F HA 0.450 4.976 4.527 -0.002 0.000 0.327 123 F C 0.754 176.630 175.800 0.126 0.000 1.068 123 F CA -0.496 57.589 58.000 0.142 0.000 0.965 123 F CB 1.748 40.854 39.000 0.176 0.000 1.192 123 F HN -0.404 nan 8.300 nan 0.000 0.476 124 S N -0.306 115.617 115.700 0.372 0.000 2.671 124 S HA 0.766 5.234 4.470 -0.002 0.000 0.277 124 S C -1.375 173.414 174.600 0.315 0.000 1.165 124 S CA -0.884 57.448 58.200 0.220 0.000 0.822 124 S CB 1.787 64.957 63.200 -0.050 0.000 1.150 124 S HN 0.886 nan 8.310 nan 0.000 0.479 125 C N 0.254 119.690 119.300 0.227 0.000 3.241 125 C HA 0.888 5.347 4.460 -0.002 0.000 0.312 125 C C -1.163 173.969 174.990 0.236 0.000 1.350 125 C CA -0.816 58.408 59.018 0.343 0.000 1.415 125 C CB 1.170 29.122 27.740 0.354 0.000 1.770 125 C HN 0.961 nan 8.230 nan 0.000 0.466 126 R N 0.420 121.106 120.500 0.309 0.000 2.795 126 R HA 0.856 5.194 4.340 -0.002 0.000 0.275 126 R C -1.598 174.818 176.300 0.193 0.000 0.981 126 R CA -0.297 55.804 56.100 0.001 0.000 0.917 126 R CB 2.238 32.385 30.300 -0.255 0.000 1.202 126 R HN 0.878 nan 8.270 nan 0.000 0.469 127 F N -1.445 118.471 119.950 -0.056 0.000 2.619 127 F HA 0.654 5.179 4.527 -0.002 0.000 0.308 127 F C -1.483 174.351 175.800 0.057 0.000 1.097 127 F CA -1.136 56.962 58.000 0.163 0.000 0.953 127 F CB 1.127 40.276 39.000 0.248 0.000 1.287 127 F HN 0.071 nan 8.300 nan 0.000 0.446 128 V N 3.667 123.846 119.914 0.443 0.000 2.540 128 V HA 0.475 4.593 4.120 -0.002 0.000 0.302 128 V C -0.140 176.176 176.094 0.370 0.000 1.035 128 V CA -0.787 61.676 62.300 0.272 0.000 0.873 128 V CB 1.946 33.936 31.823 0.278 0.000 0.992 128 V HN 0.741 nan 8.190 nan 0.000 0.428 129 I N 4.562 125.274 120.570 0.237 0.000 2.365 129 I HA 0.395 4.563 4.170 -0.002 0.000 0.291 129 I C -0.840 175.309 176.117 0.054 0.000 1.004 129 I CA 0.020 61.475 61.300 0.257 0.000 1.311 129 I CB 0.899 39.041 38.000 0.236 0.000 1.401 129 I HN 0.427 nan 8.210 nan 0.000 0.491 130 F N 4.867 124.915 119.950 0.162 0.000 2.402 130 F HA 0.326 4.851 4.527 -0.002 0.000 0.355 130 F C 0.642 176.502 175.800 0.100 0.000 1.123 130 F CA -0.765 57.304 58.000 0.115 0.000 1.021 130 F CB 1.027 40.090 39.000 0.105 0.000 1.160 130 F HN 0.396 nan 8.300 nan 0.000 0.451 131 E N 1.920 122.238 120.200 0.197 0.000 2.373 131 E HA 0.343 4.692 4.350 -0.002 0.000 0.263 131 E C 0.038 176.733 176.600 0.158 0.000 1.073 131 E CA -0.465 56.026 56.400 0.150 0.000 0.894 131 E CB 1.135 30.890 29.700 0.091 0.000 1.008 131 E HN 0.702 nan 8.360 nan 0.000 0.420 132 A N 2.212 125.111 122.820 0.131 0.000 2.616 132 A HA -0.049 4.269 4.320 -0.002 0.000 0.242 132 A C 1.249 178.902 177.584 0.114 0.000 0.987 132 A CA 1.557 53.665 52.037 0.118 0.000 0.800 132 A CB -0.713 18.342 19.000 0.092 0.000 0.883 132 A HN 1.027 nan 8.150 nan 0.000 0.496 133 T N -1.163 113.461 114.554 0.118 0.000 11.300 133 T HA -0.241 4.108 4.350 -0.002 0.000 0.372 133 T C 2.063 176.844 174.700 0.134 0.000 1.758 133 T CA 1.529 63.696 62.100 0.110 0.000 2.871 133 T CB -2.035 66.885 68.868 0.088 0.000 2.366 133 T HN 2.232 nan 8.240 nan 0.000 0.677 134 G N 1.332 110.232 108.800 0.166 0.000 2.598 134 G HA2 0.205 4.163 3.960 -0.002 0.000 0.215 134 G HA3 0.205 4.163 3.960 -0.002 0.000 0.215 134 G C 1.505 176.519 174.900 0.191 0.000 1.131 134 G CA 1.356 46.594 45.100 0.230 0.000 0.785 134 G HN 1.047 nan 8.290 nan 0.000 0.539 135 S N 1.397 117.190 115.700 0.154 0.000 2.419 135 S HA -0.110 4.358 4.470 -0.002 0.000 0.233 135 S C 1.687 176.299 174.600 0.020 0.000 1.016 135 S CA 1.116 59.357 58.200 0.069 0.000 0.974 135 S CB -0.140 63.129 63.200 0.115 0.000 0.786 135 S HN 0.303 nan 8.310 nan 0.000 0.492 136 D N 1.539 121.999 120.400 0.100 0.000 2.221 136 D HA -0.049 4.590 4.640 -0.002 0.000 0.204 136 D C 1.567 177.900 176.300 0.055 0.000 0.982 136 D CA 0.924 55.000 54.000 0.127 0.000 0.857 136 D CB -0.271 40.611 40.800 0.135 0.000 0.934 136 D HN 0.413 nan 8.370 nan 0.000 0.475 137 M N -0.264 119.315 119.600 -0.035 0.000 2.492 137 M HA -0.007 4.471 4.480 -0.002 0.000 0.262 137 M C 1.952 178.059 176.300 -0.322 0.000 1.090 137 M CA 0.256 55.498 55.300 -0.098 0.000 1.110 137 M CB 0.155 32.709 32.600 -0.075 0.000 1.407 137 M HN 0.002 nan 8.290 nan 0.000 0.470 138 I N 0.039 120.307 120.570 -0.505 0.000 2.113 138 I HA -0.388 3.781 4.170 -0.002 0.000 0.242 138 I C 2.609 178.531 176.117 -0.324 0.000 1.064 138 I CA 2.014 62.957 61.300 -0.595 0.000 1.320 138 I CB -0.566 37.149 38.000 -0.474 0.000 1.028 138 I HN 0.385 nan 8.210 nan 0.000 0.406 139 S N -0.611 114.957 115.700 -0.220 0.000 2.428 139 S HA -0.127 4.341 4.470 -0.002 0.000 0.230 139 S C 1.908 176.453 174.600 -0.091 0.000 1.014 139 S CA 1.485 59.594 58.200 -0.152 0.000 0.957 139 S CB -0.701 62.436 63.200 -0.105 0.000 0.784 139 S HN 0.391 nan 8.310 nan 0.000 0.499 140 T N 2.345 116.868 114.554 -0.052 0.000 2.737 140 T HA 0.013 4.362 4.350 -0.002 0.000 0.265 140 T C 1.899 176.588 174.700 -0.018 0.000 1.038 140 T CA 1.390 63.496 62.100 0.010 0.000 1.144 140 T CB -0.590 68.347 68.868 0.115 0.000 0.866 140 T HN 0.289 nan 8.240 nan 0.000 0.434 141 V N 1.823 121.703 119.914 -0.056 0.000 2.407 141 V HA -0.225 3.893 4.120 -0.002 0.000 0.248 141 V C 2.684 178.720 176.094 -0.096 0.000 1.055 141 V CA 1.869 64.150 62.300 -0.032 0.000 1.049 141 V CB -0.744 31.119 31.823 0.067 0.000 0.662 141 V HN 0.521 nan 8.190 nan 0.000 0.455 142 Q N 0.201 119.915 119.800 -0.143 0.000 2.050 142 Q HA -0.232 4.107 4.340 -0.002 0.000 0.202 142 Q C 2.252 178.162 176.000 -0.150 0.000 0.980 142 Q CA 2.164 57.849 55.803 -0.195 0.000 0.840 142 Q CB -0.296 28.309 28.738 -0.223 0.000 0.898 142 Q HN 0.607 nan 8.270 nan 0.000 0.424 143 A N 0.742 123.502 122.820 -0.100 0.000 1.933 143 A HA -0.095 4.224 4.320 -0.002 0.000 0.218 143 A C 2.265 179.822 177.584 -0.046 0.000 1.175 143 A CA 1.692 53.691 52.037 -0.064 0.000 0.628 143 A CB -0.878 18.103 19.000 -0.032 0.000 0.814 143 A HN 0.581 nan 8.150 nan 0.000 0.444 144 A N -0.387 122.411 122.820 -0.038 0.000 1.930 144 A HA 0.044 4.363 4.320 -0.002 0.000 0.217 144 A C 2.125 179.687 177.584 -0.038 0.000 1.175 144 A CA 1.296 53.317 52.037 -0.026 0.000 0.627 144 A CB -0.537 18.458 19.000 -0.008 0.000 0.815 144 A HN 0.458 nan 8.150 nan 0.000 0.443 145 L N -0.688 120.501 121.223 -0.057 0.000 2.083 145 L HA -0.187 4.151 4.340 -0.002 0.000 0.209 145 L C 2.426 179.332 176.870 0.060 0.000 1.083 145 L CA 1.201 56.040 54.840 -0.001 0.000 0.752 145 L CB -0.449 41.500 42.059 -0.183 0.000 0.899 145 L HN 0.378 nan 8.230 nan 0.000 0.433 146 I N -0.433 120.118 120.570 -0.030 0.000 2.202 146 I HA -0.297 3.872 4.170 -0.002 0.000 0.242 146 I C 2.702 178.827 176.117 0.013 0.000 1.091 146 I CA 1.212 62.504 61.300 -0.014 0.000 1.368 146 I CB -0.275 37.691 38.000 -0.057 0.000 1.058 146 I HN 0.201 nan 8.210 nan 0.000 0.410 147 K N 1.266 121.659 120.400 -0.012 0.000 2.074 147 K HA -0.213 4.105 4.320 -0.002 0.000 0.209 147 K C 2.104 178.675 176.600 -0.050 0.000 1.048 147 K CA 1.790 58.066 56.287 -0.019 0.000 0.926 147 K CB -0.124 32.362 32.500 -0.023 0.000 0.713 147 K HN 0.266 nan 8.250 nan 0.000 0.444 148 I N -0.466 120.040 120.570 -0.107 0.000 2.333 148 I HA -0.227 3.942 4.170 -0.002 0.000 0.246 148 I C 1.544 177.451 176.117 -0.348 0.000 1.106 148 I CA 1.069 62.208 61.300 -0.268 0.000 1.411 148 I CB -0.044 37.688 38.000 -0.447 0.000 1.082 148 I HN 0.148 nan 8.210 nan 0.000 0.420 149 Y N 0.374 120.681 120.300 0.012 0.000 2.509 149 Y HA 0.186 4.734 4.550 -0.002 0.000 0.270 149 Y C 0.539 176.484 175.900 0.074 0.000 1.103 149 Y CA -0.523 57.603 58.100 0.043 0.000 1.278 149 Y CB -0.098 38.383 38.460 0.034 0.000 1.087 149 Y HN -0.106 nan 8.280 nan 0.000 0.542 150 K N 0.443 120.956 120.400 0.187 0.000 4.040 150 K HA -0.190 4.129 4.320 -0.002 0.000 0.279 150 K C -2.916 173.827 176.600 0.238 0.000 0.890 150 K CA -0.205 56.192 56.287 0.183 0.000 0.782 150 K CB -1.135 31.473 32.500 0.180 0.000 1.613 150 K HN 0.184 nan 8.250 nan 0.000 0.440 151 P HA -0.048 nan 4.420 nan 0.000 0.271 151 P C 0.798 178.070 177.300 -0.046 0.000 1.216 151 P CA -0.440 62.685 63.100 0.043 0.000 0.771 151 P CB 0.730 32.397 31.700 -0.055 0.000 0.864 152 L N 3.699 124.747 121.223 -0.291 0.000 2.043 152 L HA -0.160 4.179 4.340 -0.002 0.000 0.212 152 L C 1.419 178.309 176.870 0.033 0.000 1.075 152 L CA 2.070 56.599 54.840 -0.517 0.000 0.752 152 L CB -0.891 40.703 42.059 -0.775 0.000 0.891 152 L HN 0.390 nan 8.230 nan 0.000 0.432 153 W N -0.036 121.248 121.300 -0.026 0.000 2.418 153 W HA -0.056 4.602 4.660 -0.002 0.000 0.292 153 W C 2.461 179.096 176.519 0.193 0.000 1.213 153 W CA 1.192 58.618 57.345 0.134 0.000 1.283 153 W CB -1.497 28.054 29.460 0.152 0.000 1.119 153 W HN 0.308 nan 8.180 nan 0.000 0.542 154 N N -0.743 118.179 118.700 0.369 0.000 2.188 154 N HA -0.133 4.606 4.740 -0.002 0.000 0.184 154 N C 1.709 177.309 175.510 0.150 0.000 1.018 154 N CA 2.596 55.768 53.050 0.204 0.000 0.858 154 N CB -0.487 38.006 38.487 0.011 0.000 0.989 154 N HN 0.121 nan 8.380 nan 0.000 0.426 155 T N -4.011 110.620 114.554 0.128 0.000 2.990 155 T HA 0.277 4.625 4.350 -0.002 0.000 0.250 155 T C 1.318 176.087 174.700 0.114 0.000 1.041 155 T CA 0.048 62.214 62.100 0.110 0.000 1.010 155 T CB 0.188 69.125 68.868 0.115 0.000 1.003 155 T HN -0.077 nan 8.240 nan 0.000 0.499 156 V N 0.183 120.166 119.914 0.114 0.000 3.161 156 V HA 0.347 4.466 4.120 -0.002 0.000 0.221 156 V C 0.770 176.967 176.094 0.171 0.000 1.296 156 V CA -0.117 62.253 62.300 0.117 0.000 1.306 156 V CB 0.827 32.682 31.823 0.054 0.000 1.171 156 V HN 0.263 nan 8.190 nan 0.000 0.513 157 V N 4.456 124.517 119.914 0.245 0.000 2.154 157 V HA 0.266 4.385 4.120 -0.002 0.000 0.265 157 V C -0.356 175.915 176.094 0.294 0.000 1.293 157 V CA -0.706 61.769 62.300 0.291 0.000 1.205 157 V CB -0.495 31.563 31.823 0.392 0.000 1.306 157 V HN 0.691 nan 8.190 nan 0.000 0.479 158 D N 1.538 122.078 120.400 0.234 0.000 2.358 158 D HA 0.551 5.190 4.640 -0.002 0.000 0.244 158 D C 1.148 177.566 176.300 0.196 0.000 1.163 158 D CA 0.216 54.343 54.000 0.212 0.000 0.945 158 D CB 1.583 42.491 40.800 0.179 0.000 1.152 158 D HN 0.437 nan 8.370 nan 0.000 0.451 159 G N -0.609 108.275 108.800 0.139 0.000 2.428 159 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.199 159 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.199 159 G C 0.703 175.538 174.900 -0.109 0.000 1.005 159 G CA 0.081 45.249 45.100 0.115 0.000 0.671 159 G HN 0.427 nan 8.290 nan 0.000 0.485 160 F N 2.777 122.345 119.950 -0.637 0.000 2.154 160 F HA 0.096 4.622 4.527 -0.002 0.000 0.301 160 F C 2.242 177.634 175.800 -0.679 0.000 1.087 160 F CA 2.700 59.912 58.000 -1.315 0.000 1.274 160 F CB -0.393 37.669 39.000 -1.564 0.000 1.009 160 F HN 0.230 nan 8.300 nan 0.000 0.485 161 G N -0.427 108.177 108.800 -0.326 0.000 2.920 161 G HA2 -0.085 3.873 3.960 -0.002 0.000 0.208 161 G HA3 -0.085 3.873 3.960 -0.002 0.000 0.208 161 G C 0.249 175.053 174.900 -0.160 0.000 1.159 161 G CA -0.340 44.669 45.100 -0.152 0.000 0.784 161 G HN 0.357 nan 8.290 nan 0.000 0.535 162 N N 0.793 119.421 118.700 -0.120 0.000 2.440 162 N HA 0.111 4.849 4.740 -0.002 0.000 0.265 162 N C 0.028 175.519 175.510 -0.032 0.000 1.239 162 N CA -0.002 53.011 53.050 -0.061 0.000 0.909 162 N CB 0.467 39.027 38.487 0.121 0.000 1.066 162 N HN 0.426 nan 8.380 nan 0.000 0.474 163 H N 0.481 119.415 119.070 -0.227 0.000 2.581 163 H HA 0.083 4.638 4.556 -0.002 0.000 0.369 163 H C 0.414 175.352 175.328 -0.649 0.000 1.351 163 H CA -0.736 55.135 56.048 -0.295 0.000 1.434 163 H CB 0.702 30.318 29.762 -0.243 0.000 1.558 163 H HN 0.421 nan 8.280 nan 0.000 0.608 164 T N 3.008 117.162 114.554 -0.666 0.000 2.819 164 T HA -0.084 4.264 4.350 -0.002 0.000 0.282 164 T C -1.519 172.694 174.700 -0.812 0.000 1.013 164 T CA -0.769 60.605 62.100 -1.209 0.000 1.159 164 T CB 0.210 68.749 68.868 -0.550 0.000 1.007 164 T HN 0.517 nan 8.240 nan 0.000 0.514 165 P HA 0.122 nan 4.420 nan 0.000 0.217 165 P C 0.800 177.965 177.300 -0.225 0.000 1.151 165 P CA 1.183 64.025 63.100 -0.430 0.000 0.828 165 P CB -0.119 31.390 31.700 -0.318 0.000 0.788 166 G N -0.908 107.781 108.800 -0.184 0.000 2.692 166 G HA2 0.133 4.092 3.960 -0.002 0.000 0.686 166 G HA3 0.133 4.092 3.960 -0.002 0.000 0.686 166 G C -0.031 174.885 174.900 0.027 0.000 1.243 166 G CA -0.783 44.274 45.100 -0.072 0.000 0.782 166 G HN 0.319 nan 8.290 nan 0.000 0.625 167 A N 0.261 123.113 122.820 0.054 0.000 2.567 167 A HA 0.673 4.992 4.320 -0.002 0.000 0.236 167 A C 2.319 179.975 177.584 0.121 0.000 1.088 167 A CA 2.763 54.870 52.037 0.116 0.000 0.776 167 A CB -0.204 18.825 19.000 0.048 0.000 1.033 167 A HN 3.079 nan 8.150 nan 0.000 0.513 168 G N -0.016 108.897 108.800 0.189 0.000 2.579 168 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.222 168 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.222 168 G C 0.864 175.802 174.900 0.064 0.000 1.201 168 G CA 0.663 45.823 45.100 0.101 0.000 0.710 168 G HN 0.895 nan 8.290 nan 0.000 0.516 169 R N 0.284 120.821 120.500 0.062 0.000 2.629 169 R HA 0.335 4.674 4.340 -0.002 0.000 0.386 169 R C 1.830 178.112 176.300 -0.029 0.000 1.071 169 R CA 0.378 56.465 56.100 -0.022 0.000 1.104 169 R CB -0.097 30.179 30.300 -0.040 0.000 1.370 169 R HN 0.567 nan 8.270 nan 0.000 0.574 170 F N -0.669 119.290 119.950 0.016 0.000 2.451 170 F HA 0.132 4.658 4.527 -0.003 0.000 0.299 170 F C 1.683 177.515 175.800 0.053 0.000 1.101 170 F CA 0.635 58.660 58.000 0.043 0.000 1.436 170 F CB -0.052 38.973 39.000 0.042 0.000 1.074 170 F HN -0.130 nan 8.300 nan 0.000 0.553 171 A N 0.833 123.141 122.820 -0.853 0.000 2.208 171 A HA 0.046 4.364 4.320 -0.002 0.000 0.209 171 A C 1.339 178.799 177.584 -0.207 0.000 1.161 171 A CA 0.074 51.736 52.037 -0.625 0.000 0.782 171 A CB -0.773 17.813 19.000 -0.690 0.000 0.816 171 A HN 0.682 nan 8.150 nan 0.000 0.477 172 Q N -0.596 119.133 119.800 -0.119 0.000 2.471 172 Q HA 0.596 4.935 4.340 -0.002 0.000 0.223 172 Q C 0.062 176.094 176.000 0.053 0.000 1.045 172 Q CA -0.229 55.562 55.803 -0.020 0.000 0.956 172 Q CB 0.593 29.331 28.738 -0.000 0.000 1.249 172 Q HN 0.222 nan 8.270 nan 0.000 0.549 173 A N 1.294 124.163 122.820 0.082 0.000 2.354 173 A HA 0.227 4.545 4.320 -0.002 0.000 0.269 173 A C -0.095 177.586 177.584 0.161 0.000 1.109 173 A CA -0.582 51.537 52.037 0.136 0.000 0.800 173 A CB 0.450 19.536 19.000 0.144 0.000 1.045 173 A HN 0.755 nan 8.150 nan 0.000 0.489 174 K N 1.758 122.256 120.400 0.164 0.000 2.527 174 K HA 0.075 4.393 4.320 -0.002 0.000 0.278 174 K C 0.697 177.357 176.600 0.100 0.000 0.981 174 K CA 0.596 56.949 56.287 0.110 0.000 1.009 174 K CB 0.270 32.748 32.500 -0.036 0.000 0.895 174 K HN 0.890 nan 8.250 nan 0.000 0.493 175 S N 2.735 118.512 115.700 0.129 0.000 2.614 175 S HA 0.038 4.507 4.470 -0.002 0.000 0.265 175 S C 0.571 175.232 174.600 0.102 0.000 1.303 175 S CA -0.426 57.861 58.200 0.145 0.000 1.000 175 S CB 1.119 64.444 63.200 0.209 0.000 0.935 175 S HN 0.645 nan 8.310 nan 0.000 0.551 176 D N 0.487 120.967 120.400 0.134 0.000 2.123 176 D HA -0.097 4.541 4.640 -0.002 0.000 0.196 176 D C 1.322 177.678 176.300 0.093 0.000 0.992 176 D CA 1.386 55.453 54.000 0.112 0.000 0.833 176 D CB -0.434 40.454 40.800 0.147 0.000 0.954 176 D HN 0.822 nan 8.370 nan 0.000 0.455 177 W N 2.001 123.280 121.300 -0.035 0.000 2.338 177 W HA -0.156 4.503 4.660 -0.002 0.000 0.304 177 W C 1.792 178.254 176.519 -0.094 0.000 1.212 177 W CA 1.489 58.782 57.345 -0.087 0.000 1.264 177 W CB -0.040 29.322 29.460 -0.163 0.000 1.142 177 W HN -0.096 nan 8.180 nan 0.000 0.512 178 D N -0.309 120.174 120.400 0.138 0.000 2.178 178 D HA -0.199 4.439 4.640 -0.002 0.000 0.202 178 D C 2.276 178.430 176.300 -0.244 0.000 0.974 178 D CA 1.934 55.890 54.000 -0.072 0.000 0.841 178 D CB -0.637 40.126 40.800 -0.062 0.000 0.953 178 D HN 0.291 nan 8.370 nan 0.000 0.478 179 V N 1.556 121.334 119.914 -0.227 0.000 2.626 179 V HA -0.150 3.969 4.120 -0.002 0.000 0.252 179 V C 2.049 177.981 176.094 -0.270 0.000 1.067 179 V CA 1.282 63.420 62.300 -0.269 0.000 1.081 179 V CB -0.406 31.236 31.823 -0.302 0.000 0.686 179 V HN 0.233 nan 8.190 nan 0.000 0.468 180 I N -2.474 117.873 120.570 -0.371 0.000 3.783 180 I HA 0.283 4.452 4.170 -0.002 0.000 0.310 180 I C 1.034 176.650 176.117 -0.835 0.000 1.274 180 I CA 0.646 61.632 61.300 -0.524 0.000 1.294 180 I CB -0.114 37.596 38.000 -0.484 0.000 1.051 180 I HN 0.243 nan 8.210 nan 0.000 0.435 181 H N 2.867 121.540 119.070 -0.661 0.000 2.471 181 H HA 0.447 5.001 4.556 -0.002 0.000 0.234 181 H C -2.512 172.448 175.328 -0.612 0.000 1.388 181 H CA -2.102 53.453 56.048 -0.822 0.000 1.198 181 H CB -0.194 28.610 29.762 -1.596 0.000 1.714 181 H HN 0.243 nan 8.280 nan 0.000 0.536 182 P HA 0.112 nan 4.420 nan 0.000 0.269 182 P C 0.664 177.871 177.300 -0.156 0.000 1.217 182 P CA 0.104 63.079 63.100 -0.207 0.000 0.783 182 P CB 1.211 32.814 31.700 -0.161 0.000 0.898 183 G N 1.629 110.358 108.800 -0.118 0.000 2.954 183 G HA2 0.347 4.306 3.960 -0.002 0.000 0.290 183 G HA3 0.347 4.306 3.960 -0.002 0.000 0.290 183 G C -0.463 174.351 174.900 -0.143 0.000 1.574 183 G CA -0.616 44.401 45.100 -0.138 0.000 1.088 183 G HN 0.264 nan 8.290 nan 0.000 0.557 184 R N 1.225 121.592 120.500 -0.223 0.000 2.442 184 R HA 0.152 4.490 4.340 -0.002 0.000 0.291 184 R C 0.924 176.987 176.300 -0.394 0.000 1.069 184 R CA -0.196 55.690 56.100 -0.357 0.000 1.022 184 R CB 1.584 31.451 30.300 -0.722 0.000 0.976 184 R HN 0.631 nan 8.270 nan 0.000 0.443 185 E N 3.700 123.771 120.200 -0.216 0.000 2.152 185 E HA -0.133 4.216 4.350 -0.002 0.000 0.192 185 E C 1.380 177.965 176.600 -0.025 0.000 0.983 185 E CA 1.090 57.436 56.400 -0.089 0.000 0.818 185 E CB 0.121 29.817 29.700 -0.006 0.000 0.758 185 E HN 0.760 nan 8.360 nan 0.000 0.467 186 W N -0.173 121.134 121.300 0.011 0.000 2.374 186 W HA -0.051 4.608 4.660 -0.002 0.000 0.288 186 W C 1.630 178.169 176.519 0.034 0.000 1.218 186 W CA 0.761 58.118 57.345 0.020 0.000 1.245 186 W CB -0.624 28.842 29.460 0.011 0.000 1.126 186 W HN 0.081 nan 8.180 nan 0.000 0.545 187 A N 1.541 124.087 122.820 -0.456 0.000 1.972 187 A HA -0.225 4.094 4.320 -0.002 0.000 0.219 187 A C 1.932 179.491 177.584 -0.042 0.000 1.169 187 A CA 1.815 53.663 52.037 -0.315 0.000 0.635 187 A CB -0.991 17.653 19.000 -0.593 0.000 0.810 187 A HN 0.456 nan 8.150 nan 0.000 0.446 188 E N -0.395 119.771 120.200 -0.056 0.000 2.267 188 E HA -0.174 4.175 4.350 -0.002 0.000 0.197 188 E C 1.636 178.281 176.600 0.076 0.000 0.998 188 E CA 1.073 57.474 56.400 0.002 0.000 0.830 188 E CB -0.037 29.655 29.700 -0.012 0.000 0.751 188 E HN 0.610 nan 8.360 nan 0.000 0.491 189 K N -0.371 120.114 120.400 0.141 0.000 2.314 189 K HA 0.075 4.394 4.320 -0.002 0.000 0.198 189 K C 0.452 177.196 176.600 0.239 0.000 1.045 189 K CA -0.068 56.324 56.287 0.175 0.000 0.988 189 K CB 0.411 33.026 32.500 0.191 0.000 0.783 189 K HN 0.059 nan 8.250 nan 0.000 0.484 190 C N 2.591 122.038 119.300 0.246 0.000 2.651 190 C HA 0.037 4.495 4.460 -0.002 0.000 0.410 190 C C 1.918 177.031 174.990 0.204 0.000 1.372 190 C CA -0.262 58.901 59.018 0.242 0.000 1.707 190 C CB -0.195 27.688 27.740 0.239 0.000 2.501 190 C HN 0.492 nan 8.230 nan 0.000 0.598 191 T N 0.208 114.886 114.554 0.207 0.000 3.086 191 T HA 0.196 4.545 4.350 -0.002 0.000 0.250 191 T C 0.933 175.702 174.700 0.115 0.000 1.074 191 T CA 0.341 62.547 62.100 0.177 0.000 0.988 191 T CB 0.048 69.056 68.868 0.234 0.000 0.988 191 T HN 0.790 nan 8.240 nan 0.000 0.530 192 G N 1.064 109.920 108.800 0.093 0.000 2.667 192 G HA2 0.448 4.406 3.960 -0.002 0.000 0.250 192 G HA3 0.448 4.406 3.960 -0.002 0.000 0.250 192 G C -0.469 174.485 174.900 0.089 0.000 1.212 192 G CA -0.554 44.586 45.100 0.066 0.000 0.874 192 G HN 0.314 nan 8.290 nan 0.000 0.561 193 V N 2.167 122.108 119.914 0.045 0.000 2.427 193 V HA 0.228 4.347 4.120 -0.002 0.000 0.268 193 V C 0.485 176.601 176.094 0.037 0.000 1.046 193 V CA -0.255 62.044 62.300 -0.002 0.000 0.970 193 V CB -0.220 31.590 31.823 -0.023 0.000 1.001 193 V HN 0.931 nan 8.190 nan 0.000 0.476 194 H N 2.432 121.533 119.070 0.051 0.000 2.570 194 H HA 0.639 5.194 4.556 -0.002 0.000 0.342 194 H C 0.274 175.642 175.328 0.067 0.000 1.245 194 H CA -0.912 55.171 56.048 0.060 0.000 1.318 194 H CB 0.626 30.425 29.762 0.062 0.000 1.694 194 H HN 0.433 nan 8.280 nan 0.000 0.592 195 S N 0.846 116.721 115.700 0.292 0.000 2.568 195 S HA 0.020 4.489 4.470 -0.002 0.000 0.282 195 S C -0.206 174.588 174.600 0.324 0.000 1.338 195 S CA -0.547 57.797 58.200 0.240 0.000 1.045 195 S CB -0.044 63.286 63.200 0.217 0.000 0.873 195 S HN 0.698 nan 8.310 nan 0.000 0.516 196 E N 2.869 123.222 120.200 0.256 0.000 2.259 196 E HA 0.193 4.542 4.350 -0.002 0.000 0.281 196 E C -2.235 174.523 176.600 0.264 0.000 1.027 196 E CA -2.017 54.540 56.400 0.261 0.000 0.838 196 E CB 0.354 30.208 29.700 0.256 0.000 1.066 196 E HN 0.203 nan 8.360 nan 0.000 0.401 197 P HA -0.273 nan 4.420 nan 0.000 0.219 197 P C 1.189 178.529 177.300 0.067 0.000 1.161 197 P CA 1.479 64.640 63.100 0.101 0.000 0.909 197 P CB -0.178 31.565 31.700 0.071 0.000 0.793 198 Y N -1.261 118.997 120.300 -0.070 0.000 2.193 198 Y HA -0.255 4.294 4.550 -0.002 0.000 0.285 198 Y C 2.006 177.699 175.900 -0.346 0.000 1.166 198 Y CA 1.642 59.583 58.100 -0.264 0.000 1.181 198 Y CB -0.747 37.439 38.460 -0.457 0.000 0.976 198 Y HN -0.148 nan 8.280 nan 0.000 0.520 199 F N -0.927 119.141 119.950 0.197 0.000 2.335 199 F HA -0.040 4.486 4.527 -0.002 0.000 0.296 199 F C 2.078 177.911 175.800 0.055 0.000 1.091 199 F CA 0.770 58.852 58.000 0.137 0.000 1.399 199 F CB -0.502 38.602 39.000 0.173 0.000 1.067 199 F HN -0.025 nan 8.300 nan 0.000 0.520 200 I N 0.641 121.324 120.570 0.189 0.000 2.226 200 I HA -0.260 3.909 4.170 -0.002 0.000 0.245 200 I C 2.754 178.909 176.117 0.063 0.000 1.100 200 I CA 1.725 63.102 61.300 0.128 0.000 1.374 200 I CB -0.967 37.094 38.000 0.102 0.000 1.057 200 I HN 0.270 nan 8.210 nan 0.000 0.413 201 E N 0.730 120.903 120.200 -0.045 0.000 2.106 201 E HA -0.263 4.086 4.350 -0.002 0.000 0.192 201 E C 1.968 178.480 176.600 -0.147 0.000 0.984 201 E CA 1.423 57.754 56.400 -0.115 0.000 0.806 201 E CB -0.599 28.960 29.700 -0.236 0.000 0.750 201 E HN 0.507 nan 8.360 nan 0.000 0.458 202 E N -0.176 119.887 120.200 -0.227 0.000 2.204 202 E HA -0.042 4.307 4.350 -0.002 0.000 0.194 202 E C 2.178 178.808 176.600 0.049 0.000 0.989 202 E CA 0.896 57.225 56.400 -0.120 0.000 0.824 202 E CB -0.059 29.588 29.700 -0.087 0.000 0.756 202 E HN 0.515 nan 8.360 nan 0.000 0.477 203 R N -0.420 120.138 120.500 0.097 0.000 2.090 203 R HA 0.041 4.380 4.340 -0.002 0.000 0.228 203 R C 2.307 178.690 176.300 0.139 0.000 1.110 203 R CA 1.189 57.368 56.100 0.131 0.000 0.973 203 R CB -0.208 30.180 30.300 0.145 0.000 0.869 203 R HN 0.254 nan 8.270 nan 0.000 0.440 204 I N 1.025 121.683 120.570 0.146 0.000 2.179 204 I HA -0.306 3.862 4.170 -0.002 0.000 0.242 204 I C 2.588 178.871 176.117 0.277 0.000 1.088 204 I CA 1.313 62.735 61.300 0.204 0.000 1.357 204 I CB -0.324 37.862 38.000 0.310 0.000 1.051 204 I HN 0.132 nan 8.210 nan 0.000 0.409 205 K N 1.075 121.601 120.400 0.209 0.000 2.032 205 K HA -0.272 4.047 4.320 -0.002 0.000 0.209 205 K C 2.170 178.881 176.600 0.185 0.000 1.048 205 K CA 1.756 58.161 56.287 0.198 0.000 0.927 205 K CB -0.101 32.442 32.500 0.072 0.000 0.712 205 K HN 0.317 nan 8.250 nan 0.000 0.441 206 Q N -0.652 119.230 119.800 0.136 0.000 2.030 206 Q HA -0.239 4.099 4.340 -0.002 0.000 0.204 206 Q C 2.013 178.070 176.000 0.095 0.000 0.986 206 Q CA 2.132 58.000 55.803 0.108 0.000 0.843 206 Q CB -0.366 28.434 28.738 0.102 0.000 0.904 206 Q HN 0.443 nan 8.270 nan 0.000 0.420 207 Y N -0.012 120.256 120.300 -0.053 0.000 2.132 207 Y HA -0.313 4.236 4.550 -0.002 0.000 0.280 207 Y C 1.554 177.316 175.900 -0.231 0.000 1.193 207 Y CA 1.850 59.835 58.100 -0.192 0.000 1.157 207 Y CB -0.164 38.077 38.460 -0.364 0.000 0.966 207 Y HN 0.082 nan 8.280 nan 0.000 0.511 208 F N -0.940 119.089 119.950 0.131 0.000 2.473 208 F HA -0.026 4.499 4.527 -0.002 0.000 0.294 208 F C 2.683 178.456 175.800 -0.045 0.000 1.103 208 F CA 0.990 58.991 58.000 0.002 0.000 1.442 208 F CB -0.658 38.370 39.000 0.047 0.000 1.097 208 F HN 0.152 nan 8.300 nan 0.000 0.547 209 S N 0.205 115.991 115.700 0.142 0.000 2.470 209 S HA -0.016 4.452 4.470 -0.002 0.000 0.222 209 S C 0.955 175.569 174.600 0.024 0.000 1.024 209 S CA -0.449 57.797 58.200 0.076 0.000 0.931 209 S CB -0.579 62.665 63.200 0.074 0.000 0.791 209 S HN 0.353 nan 8.310 nan 0.000 0.513 210 K N 2.044 122.441 120.400 -0.006 0.000 2.336 210 K HA 0.262 4.581 4.320 -0.002 0.000 0.262 210 K C -0.644 175.931 176.600 -0.042 0.000 0.992 210 K CA 0.201 56.473 56.287 -0.025 0.000 0.927 210 K CB 0.338 32.816 32.500 -0.036 0.000 0.956 210 K HN 0.202 nan 8.250 nan 0.000 0.495 211 S N 0.091 115.773 115.700 -0.030 0.000 2.524 211 S HA 0.508 4.977 4.470 -0.002 0.000 0.227 211 S C -0.664 173.920 174.600 -0.027 0.000 1.304 211 S CA -0.233 57.950 58.200 -0.028 0.000 1.185 211 S CB 0.048 63.240 63.200 -0.014 0.000 1.104 211 S HN 1.090 nan 8.310 nan 0.000 0.475 212 N N 0.000 118.677 118.700 -0.038 0.000 1.763 212 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 212 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 212 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667