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 2bh1_1_B DATA FIRST_RESID 2 DATA SEQUENCE SEFLTVRLSS QKEADIPWLV WSAEQQEVIA SGQVAGWEAL HEIESYADQR DATA SEQUENCE SVVVLLAASD LILTSVEIPP GASRQLENML PYLLEDEIAQ DVEDVHFCVL DATA SEQUENCE SKGRETADVV GVDRLWLRAC LDHLKACGFD VKRVLPDVLA IPRPEHGLAA DATA SEQUENCE LQLGDEWLVR KSTTQGMAVD AQWLSLLAAS DWVQNEGEYL PLQALTPLPE DATA SEQUENCE LSLAETQEWR YEPSGLVMQL LTQEALTSKF NLLTGSFK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.483 174.600 -0.196 0.000 1.055 2 S CA 0.000 58.103 58.200 -0.162 0.000 1.107 2 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 3 E N 0.741 120.719 120.200 -0.370 0.000 2.199 3 E HA 0.643 4.996 4.350 0.006 0.000 0.265 3 E C -1.672 174.722 176.600 -0.342 0.000 0.882 3 E CA -0.603 55.676 56.400 -0.202 0.000 0.759 3 E CB 1.388 31.032 29.700 -0.093 0.000 1.148 3 E HN 0.348 nan 8.360 nan 0.000 0.412 4 F N 2.184 122.219 119.950 0.142 0.000 2.495 4 F HA 0.373 4.903 4.527 0.005 0.000 0.327 4 F C -0.385 175.510 175.800 0.159 0.000 1.103 4 F CA -1.087 57.003 58.000 0.151 0.000 0.949 4 F CB 1.087 40.205 39.000 0.196 0.000 1.142 4 F HN 0.262 nan 8.300 nan 0.000 0.457 5 L N 3.151 124.537 121.223 0.273 0.000 2.280 5 L HA 0.572 4.916 4.340 0.006 0.000 0.287 5 L C -0.372 176.651 176.870 0.255 0.000 1.023 5 L CA 0.064 55.048 54.840 0.240 0.000 0.819 5 L CB 0.852 42.992 42.059 0.134 0.000 1.212 5 L HN 0.579 nan 8.230 nan 0.000 0.420 6 T N 4.413 119.113 114.554 0.244 0.000 2.829 6 T HA 0.679 5.033 4.350 0.006 0.000 0.282 6 T C -0.600 174.217 174.700 0.195 0.000 0.990 6 T CA -0.407 61.802 62.100 0.181 0.000 1.028 6 T CB 1.502 70.431 68.868 0.103 0.000 0.951 6 T HN 0.357 nan 8.240 nan 0.000 0.460 7 V N 3.361 123.369 119.914 0.157 0.000 2.638 7 V HA 0.597 4.720 4.120 0.006 0.000 0.306 7 V C -0.348 175.793 176.094 0.079 0.000 1.052 7 V CA -1.055 61.330 62.300 0.141 0.000 0.885 7 V CB 1.995 33.891 31.823 0.122 0.000 0.999 7 V HN 0.727 nan 8.190 nan 0.000 0.424 8 R N 4.451 124.996 120.500 0.074 0.000 2.246 8 R HA 0.688 5.031 4.340 0.006 0.000 0.332 8 R C -1.743 174.603 176.300 0.076 0.000 0.974 8 R CA -0.249 55.887 56.100 0.060 0.000 0.837 8 R CB 0.857 31.181 30.300 0.039 0.000 1.145 8 R HN 0.558 nan 8.270 nan 0.000 0.467 9 L N 3.383 124.664 121.223 0.097 0.000 2.341 9 L HA 0.628 4.972 4.340 0.006 0.000 0.278 9 L C -0.500 176.560 176.870 0.316 0.000 1.005 9 L CA 0.191 55.129 54.840 0.164 0.000 0.818 9 L CB 1.976 44.066 42.059 0.052 0.000 1.259 9 L HN 0.975 nan 8.230 nan 0.000 0.418 10 S N 0.470 116.412 115.700 0.403 0.000 2.715 10 S HA 0.513 4.987 4.470 0.006 0.000 0.307 10 S C 0.714 175.612 174.600 0.497 0.000 1.119 10 S CA 0.151 58.563 58.200 0.354 0.000 0.937 10 S CB 1.486 64.766 63.200 0.132 0.000 1.150 10 S HN 0.612 nan 8.310 nan 0.000 0.521 11 S N -0.384 115.358 115.700 0.070 0.000 2.528 11 S HA 0.107 4.580 4.470 0.006 0.000 0.219 11 S C 0.330 174.817 174.600 -0.189 0.000 0.985 11 S CA -0.234 57.871 58.200 -0.158 0.000 0.914 11 S CB -0.644 62.043 63.200 -0.856 0.000 0.776 11 S HN 0.741 nan 8.310 nan 0.000 0.526 12 Q N 1.563 121.301 119.800 -0.105 0.000 2.325 12 Q HA 0.223 4.566 4.340 0.006 0.000 0.256 12 Q C 0.237 176.196 176.000 -0.067 0.000 1.142 12 Q CA 0.014 55.756 55.803 -0.102 0.000 0.902 12 Q CB 0.456 29.154 28.738 -0.068 0.000 1.350 12 Q HN 0.472 nan 8.270 nan 0.000 0.449 13 K N 1.776 122.063 120.400 -0.188 0.000 2.487 13 K HA -0.045 4.279 4.320 0.006 0.000 0.192 13 K C 0.668 177.262 176.600 -0.009 0.000 1.027 13 K CA 0.576 56.724 56.287 -0.231 0.000 1.054 13 K CB 0.446 32.654 32.500 -0.487 0.000 0.824 13 K HN 0.523 nan 8.250 nan 0.000 0.510 14 E N 0.582 120.780 120.200 -0.003 0.000 2.473 14 E HA 0.111 4.465 4.350 0.006 0.000 0.204 14 E C 0.049 176.680 176.600 0.052 0.000 0.994 14 E CA -0.284 56.135 56.400 0.032 0.000 0.945 14 E CB 0.637 30.338 29.700 0.001 0.000 0.990 14 E HN 0.182 nan 8.360 nan 0.000 0.493 15 A N 2.091 124.941 122.820 0.051 0.000 2.498 15 A HA -0.001 4.323 4.320 0.006 0.000 0.239 15 A C -0.148 177.490 177.584 0.090 0.000 1.068 15 A CA -0.230 51.839 52.037 0.052 0.000 0.766 15 A CB 0.163 19.186 19.000 0.038 0.000 1.003 15 A HN -0.031 nan 8.150 nan 0.000 0.497 16 D N 0.603 121.041 120.400 0.064 0.000 2.525 16 D HA 0.151 4.795 4.640 0.006 0.000 0.235 16 D C -0.185 176.171 176.300 0.095 0.000 1.137 16 D CA 1.125 55.171 54.000 0.076 0.000 0.868 16 D CB 0.310 41.135 40.800 0.042 0.000 1.180 16 D HN 0.370 nan 8.370 nan 0.000 0.465 17 I N 4.665 125.312 120.570 0.127 0.000 2.328 17 I HA 0.199 4.373 4.170 0.006 0.000 0.287 17 I C -2.153 174.063 176.117 0.166 0.000 1.012 17 I CA -1.982 59.398 61.300 0.133 0.000 1.195 17 I CB 1.742 39.815 38.000 0.122 0.000 1.350 17 I HN 0.053 nan 8.210 nan 0.000 0.464 18 P HA 0.183 nan 4.420 nan 0.000 0.278 18 P C -1.374 176.009 177.300 0.139 0.000 1.238 18 P CA -0.199 62.923 63.100 0.037 0.000 0.794 18 P CB 0.700 32.368 31.700 -0.052 0.000 0.955 19 W N 2.683 123.969 121.300 -0.024 0.000 3.107 19 W HA 0.746 5.411 4.660 0.007 0.000 0.331 19 W C -2.694 173.795 176.519 -0.051 0.000 1.204 19 W CA -1.262 56.069 57.345 -0.022 0.000 1.184 19 W CB 1.109 30.558 29.460 -0.018 0.000 1.421 19 W HN 0.309 nan 8.180 nan 0.000 0.544 20 L N 2.616 123.944 121.223 0.175 0.000 2.543 20 L HA 0.516 4.860 4.340 0.006 0.000 0.265 20 L C -1.570 175.436 176.870 0.226 0.000 0.945 20 L CA -0.535 54.326 54.840 0.036 0.000 0.869 20 L CB 2.035 44.071 42.059 -0.039 0.000 1.294 20 L HN 0.292 nan 8.230 nan 0.000 0.405 21 V N 4.592 124.646 119.914 0.232 0.000 2.432 21 V HA 0.357 4.481 4.120 0.006 0.000 0.275 21 V C -0.743 175.539 176.094 0.313 0.000 1.043 21 V CA -0.161 62.301 62.300 0.270 0.000 0.925 21 V CB 1.330 33.299 31.823 0.243 0.000 0.985 21 V HN 0.746 nan 8.190 nan 0.000 0.466 22 W N 4.853 126.241 121.300 0.147 0.000 2.739 22 W HA 0.521 5.183 4.660 0.004 0.000 0.331 22 W C -0.588 176.044 176.519 0.189 0.000 1.049 22 W CA -0.702 56.725 57.345 0.137 0.000 1.234 22 W CB 2.174 31.704 29.460 0.117 0.000 1.404 22 W HN 0.521 nan 8.180 nan 0.000 0.477 23 S N 4.167 119.539 115.700 -0.546 0.000 2.410 23 S HA 0.481 4.955 4.470 0.006 0.000 0.304 23 S C 0.776 174.894 174.600 -0.804 0.000 1.095 23 S CA 0.320 58.238 58.200 -0.470 0.000 1.089 23 S CB 1.308 64.307 63.200 -0.335 0.000 0.968 23 S HN 0.601 nan 8.310 nan 0.000 0.480 24 A N 4.279 126.952 122.820 -0.245 0.000 2.016 24 A HA 0.040 4.364 4.320 0.006 0.000 0.217 24 A C 1.950 179.513 177.584 -0.034 0.000 1.162 24 A CA 1.004 53.055 52.037 0.023 0.000 0.662 24 A CB -0.533 18.711 19.000 0.407 0.000 0.812 24 A HN 0.903 nan 8.150 nan 0.000 0.450 25 E N -0.035 120.129 120.200 -0.060 0.000 2.012 25 E HA -0.268 4.086 4.350 0.006 0.000 0.197 25 E C 1.973 178.513 176.600 -0.099 0.000 1.007 25 E CA 1.760 58.125 56.400 -0.057 0.000 0.816 25 E CB -0.135 29.529 29.700 -0.060 0.000 0.762 25 E HN 0.757 nan 8.360 nan 0.000 0.451 26 Q N -0.601 119.095 119.800 -0.174 0.000 2.424 26 Q HA -0.045 4.299 4.340 0.006 0.000 0.204 26 Q C 0.128 175.986 176.000 -0.237 0.000 0.933 26 Q CA 0.290 55.987 55.803 -0.176 0.000 0.929 26 Q CB 0.476 29.110 28.738 -0.173 0.000 1.037 26 Q HN 0.215 nan 8.270 nan 0.000 0.511 27 Q N 1.001 120.565 119.800 -0.392 0.000 2.470 27 Q HA -0.209 4.135 4.340 0.006 0.000 0.294 27 Q C -1.306 174.302 176.000 -0.653 0.000 1.356 27 Q CA 1.124 56.657 55.803 -0.449 0.000 0.805 27 Q CB -1.207 27.505 28.738 -0.043 0.000 1.157 27 Q HN 0.593 nan 8.270 nan 0.000 0.431 28 E N -2.472 117.108 120.200 -1.033 0.000 2.390 28 E HA 0.614 4.968 4.350 0.006 0.000 0.277 28 E C -0.938 175.410 176.600 -0.419 0.000 0.939 28 E CA -1.038 55.045 56.400 -0.528 0.000 0.769 28 E CB 1.454 31.020 29.700 -0.223 0.000 1.251 28 E HN -0.000 nan 8.360 nan 0.000 0.450 29 V N 3.397 123.348 119.914 0.061 0.000 2.508 29 V HA 0.065 4.189 4.120 0.006 0.000 0.281 29 V C 1.075 177.202 176.094 0.055 0.000 1.041 29 V CA 0.163 62.570 62.300 0.178 0.000 1.016 29 V CB 0.549 32.492 31.823 0.200 0.000 0.984 29 V HN 0.720 nan 8.190 nan 0.000 0.478 30 I N 3.305 123.917 120.570 0.070 0.000 2.556 30 I HA 0.333 4.506 4.170 0.006 0.000 0.251 30 I C 0.986 177.162 176.117 0.099 0.000 1.105 30 I CA 1.122 62.465 61.300 0.072 0.000 1.436 30 I CB 0.226 38.282 38.000 0.093 0.000 1.139 30 I HN 0.732 nan 8.210 nan 0.000 0.438 31 A N -0.382 122.493 122.820 0.092 0.000 2.608 31 A HA 0.732 5.055 4.320 0.006 0.000 0.292 31 A C -0.912 176.540 177.584 -0.221 0.000 1.066 31 A CA -0.093 51.962 52.037 0.030 0.000 0.676 31 A CB 1.277 20.401 19.000 0.206 0.000 1.277 31 A HN 0.137 nan 8.150 nan 0.000 0.413 32 S N -0.808 114.516 115.700 -0.625 0.000 2.615 32 S HA 0.967 5.441 4.470 0.006 0.000 0.268 32 S C -0.162 173.563 174.600 -1.459 0.000 1.146 32 S CA 0.218 57.645 58.200 -1.287 0.000 0.818 32 S CB 0.941 63.775 63.200 -0.610 0.000 1.111 32 S HN 2.782 nan 8.310 nan 0.000 0.465 33 G N 0.110 107.882 108.800 -1.714 0.000 2.360 33 G HA2 0.529 4.493 3.960 0.006 0.000 0.276 33 G HA3 0.529 4.493 3.960 0.006 0.000 0.276 33 G C -2.544 171.980 174.900 -0.627 0.000 1.256 33 G CA -0.716 43.873 45.100 -0.852 0.000 0.890 33 G HN 0.891 nan 8.290 nan 0.000 0.486 34 Q N -0.565 119.205 119.800 -0.049 0.000 2.315 34 Q HA 0.591 4.935 4.340 0.006 0.000 0.273 34 Q C -0.381 175.786 176.000 0.278 0.000 1.053 34 Q CA -1.041 54.842 55.803 0.134 0.000 0.817 34 Q CB 3.095 31.854 28.738 0.035 0.000 1.326 34 Q HN 1.045 nan 8.270 nan 0.000 0.423 35 V N -1.273 118.822 119.914 0.301 0.000 2.716 35 V HA 0.872 4.996 4.120 0.006 0.000 0.304 35 V C 0.169 176.351 176.094 0.146 0.000 1.053 35 V CA -0.840 61.577 62.300 0.196 0.000 0.984 35 V CB 1.405 33.310 31.823 0.138 0.000 1.021 35 V HN 0.881 nan 8.190 nan 0.000 0.467 36 A N 2.882 125.776 122.820 0.124 0.000 3.056 36 A HA 0.732 5.055 4.320 0.006 0.000 0.274 36 A C 1.016 178.677 177.584 0.127 0.000 1.661 36 A CA 0.412 52.515 52.037 0.109 0.000 1.363 36 A CB -1.422 17.632 19.000 0.091 0.000 1.139 36 A HN 2.695 nan 8.150 nan 0.000 0.598 37 G N -0.489 108.402 108.800 0.152 0.000 2.662 37 G HA2 -0.170 3.794 3.960 0.006 0.000 0.686 37 G HA3 -0.170 3.794 3.960 0.006 0.000 0.686 37 G C 0.205 175.272 174.900 0.279 0.000 1.271 37 G CA -0.217 45.005 45.100 0.203 0.000 0.816 37 G HN 0.534 nan 8.290 nan 0.000 0.608 38 W N 0.007 121.336 121.300 0.048 0.000 2.275 38 W HA -0.136 4.528 4.660 0.006 0.000 0.321 38 W C 2.498 179.134 176.519 0.195 0.000 1.269 38 W CA 2.162 59.537 57.345 0.051 0.000 1.274 38 W CB 0.005 29.376 29.460 -0.149 0.000 1.141 38 W HN 0.676 nan 8.180 nan 0.000 0.493 39 E N -1.197 119.225 120.200 0.370 0.000 2.435 39 E HA 0.033 4.387 4.350 0.006 0.000 0.195 39 E C 1.938 178.719 176.600 0.300 0.000 1.029 39 E CA 0.903 57.495 56.400 0.320 0.000 0.865 39 E CB -0.325 29.503 29.700 0.212 0.000 0.833 39 E HN 0.221 nan 8.360 nan 0.000 0.510 40 A N 0.650 123.626 122.820 0.260 0.000 2.238 40 A HA 0.073 4.396 4.320 0.006 0.000 0.208 40 A C 1.978 179.638 177.584 0.126 0.000 1.177 40 A CA -0.065 52.116 52.037 0.239 0.000 0.804 40 A CB -0.341 18.754 19.000 0.159 0.000 0.823 40 A HN 0.170 nan 8.150 nan 0.000 0.482 41 L N 0.127 121.421 121.223 0.118 0.000 2.265 41 L HA -0.187 4.156 4.340 0.006 0.000 0.215 41 L C 2.779 179.626 176.870 -0.038 0.000 1.117 41 L CA 1.587 56.405 54.840 -0.038 0.000 0.782 41 L CB -0.503 41.445 42.059 -0.185 0.000 0.914 41 L HN 0.811 nan 8.230 nan 0.000 0.441 42 H N 0.707 119.759 119.070 -0.030 0.000 2.422 42 H HA -0.226 4.335 4.556 0.007 0.000 0.298 42 H C 1.411 176.742 175.328 0.004 0.000 1.098 42 H CA 1.566 57.610 56.048 -0.007 0.000 1.315 42 H CB -0.406 29.354 29.762 -0.004 0.000 1.382 42 H HN 0.635 nan 8.280 nan 0.000 0.523 43 E N 1.502 121.230 120.200 -0.788 0.000 2.463 43 E HA 0.040 4.394 4.350 0.006 0.000 0.191 43 E C 1.317 177.746 176.600 -0.285 0.000 1.083 43 E CA 0.465 56.500 56.400 -0.608 0.000 0.872 43 E CB -0.407 28.941 29.700 -0.588 0.000 0.966 43 E HN 0.821 nan 8.360 nan 0.000 0.491 44 I N -2.884 117.554 120.570 -0.220 0.000 4.102 44 I HA 0.249 4.423 4.170 0.006 0.000 0.325 44 I C 1.728 177.796 176.117 -0.083 0.000 1.471 44 I CA -0.547 60.641 61.300 -0.186 0.000 1.133 44 I CB 0.386 38.026 38.000 -0.600 0.000 1.184 44 I HN -0.085 nan 8.210 nan 0.000 0.451 45 E N 2.548 122.719 120.200 -0.049 0.000 2.130 45 E HA -0.284 4.070 4.350 0.006 0.000 0.196 45 E C 2.070 178.508 176.600 -0.270 0.000 0.998 45 E CA 2.334 58.666 56.400 -0.115 0.000 0.806 45 E CB 0.019 29.721 29.700 0.002 0.000 0.738 45 E HN 0.727 nan 8.360 nan 0.000 0.459 46 S N -0.516 115.027 115.700 -0.263 0.000 2.419 46 S HA -0.200 4.274 4.470 0.006 0.000 0.235 46 S C 1.721 176.093 174.600 -0.381 0.000 1.019 46 S CA 1.149 59.150 58.200 -0.332 0.000 0.982 46 S CB -0.756 62.205 63.200 -0.398 0.000 0.789 46 S HN 0.476 nan 8.310 nan 0.000 0.490 47 Y N 1.627 121.759 120.300 -0.281 0.000 2.571 47 Y HA 0.331 4.884 4.550 0.005 0.000 0.294 47 Y C 2.632 178.365 175.900 -0.278 0.000 1.141 47 Y CA 0.278 58.232 58.100 -0.242 0.000 1.308 47 Y CB -0.372 37.929 38.460 -0.265 0.000 1.002 47 Y HN 0.422 nan 8.280 nan 0.000 0.551 48 A N -0.584 122.045 122.820 -0.317 0.000 2.167 48 A HA -0.032 4.292 4.320 0.006 0.000 0.214 48 A C 0.149 177.576 177.584 -0.261 0.000 1.151 48 A CA 0.312 52.083 52.037 -0.443 0.000 0.735 48 A CB -0.419 18.029 19.000 -0.921 0.000 0.802 48 A HN 0.127 nan 8.150 nan 0.000 0.467 49 D N 0.173 120.451 120.400 -0.203 0.000 2.348 49 D HA 0.410 5.054 4.640 0.006 0.000 0.253 49 D C 0.277 176.506 176.300 -0.119 0.000 1.161 49 D CA 0.398 54.306 54.000 -0.154 0.000 0.876 49 D CB 0.791 41.505 40.800 -0.144 0.000 1.160 49 D HN 0.205 nan 8.370 nan 0.000 0.459 50 Q N 0.241 119.975 119.800 -0.109 0.000 2.481 50 Q HA -0.253 4.091 4.340 0.006 0.000 0.258 50 Q C -0.708 175.220 176.000 -0.121 0.000 0.961 50 Q CA 1.026 56.768 55.803 -0.102 0.000 1.121 50 Q CB -0.828 27.857 28.738 -0.088 0.000 1.503 50 Q HN 0.466 nan 8.270 nan 0.000 0.544 51 R N -0.653 119.771 120.500 -0.126 0.000 2.621 51 R HA 0.580 4.924 4.340 0.006 0.000 0.292 51 R C -0.606 175.613 176.300 -0.136 0.000 0.969 51 R CA -0.851 55.162 56.100 -0.145 0.000 0.887 51 R CB 1.809 32.059 30.300 -0.082 0.000 1.180 51 R HN -0.081 nan 8.270 nan 0.000 0.450 52 S N 1.780 117.351 115.700 -0.214 0.000 2.481 52 S HA 0.083 4.557 4.470 0.006 0.000 0.282 52 S C 0.397 175.056 174.600 0.098 0.000 1.243 52 S CA -0.448 57.705 58.200 -0.080 0.000 1.078 52 S CB 0.507 63.620 63.200 -0.144 0.000 0.916 52 S HN 0.240 nan 8.310 nan 0.000 0.495 53 V N 5.163 125.139 119.914 0.103 0.000 2.498 53 V HA 0.277 4.401 4.120 0.006 0.000 0.279 53 V C 0.095 176.300 176.094 0.185 0.000 1.048 53 V CA -0.423 61.972 62.300 0.159 0.000 0.967 53 V CB 1.202 33.124 31.823 0.165 0.000 0.988 53 V HN 0.616 nan 8.190 nan 0.000 0.473 54 V N 5.865 125.897 119.914 0.197 0.000 2.407 54 V HA 0.369 4.492 4.120 0.006 0.000 0.291 54 V C -0.189 175.974 176.094 0.115 0.000 1.018 54 V CA -0.579 61.811 62.300 0.150 0.000 0.842 54 V CB 1.847 33.750 31.823 0.134 0.000 0.996 54 V HN 0.605 nan 8.190 nan 0.000 0.426 55 V N 6.602 126.567 119.914 0.084 0.000 2.383 55 V HA 0.420 4.544 4.120 0.006 0.000 0.275 55 V C -0.002 176.121 176.094 0.048 0.000 1.036 55 V CA -0.433 61.898 62.300 0.053 0.000 0.889 55 V CB 1.503 33.332 31.823 0.009 0.000 0.985 55 V HN 0.628 nan 8.190 nan 0.000 0.459 56 L N 6.308 127.561 121.223 0.050 0.000 2.257 56 L HA 0.500 4.843 4.340 0.006 0.000 0.290 56 L C -0.325 176.586 176.870 0.068 0.000 1.044 56 L CA -0.298 54.574 54.840 0.053 0.000 0.810 56 L CB 0.996 43.081 42.059 0.043 0.000 1.193 56 L HN 0.407 nan 8.230 nan 0.000 0.425 57 L N 3.241 124.514 121.223 0.083 0.000 2.312 57 L HA 0.439 4.783 4.340 0.006 0.000 0.281 57 L C 0.834 177.784 176.870 0.133 0.000 1.070 57 L CA -0.508 54.419 54.840 0.145 0.000 0.805 57 L CB 1.581 43.740 42.059 0.167 0.000 1.174 57 L HN 0.700 nan 8.230 nan 0.000 0.434 58 A N 2.776 125.693 122.820 0.161 0.000 2.561 58 A HA 0.240 4.563 4.320 0.006 0.000 0.251 58 A C 1.246 178.859 177.584 0.048 0.000 1.062 58 A CA 0.518 52.603 52.037 0.080 0.000 0.761 58 A CB 0.382 19.418 19.000 0.059 0.000 0.986 58 A HN 0.986 nan 8.150 nan 0.000 0.510 59 A N 2.754 125.585 122.820 0.017 0.000 2.019 59 A HA -0.059 4.265 4.320 0.006 0.000 0.219 59 A C 2.319 179.882 177.584 -0.035 0.000 1.164 59 A CA 1.955 53.991 52.037 -0.001 0.000 0.644 59 A CB -0.877 18.121 19.000 -0.004 0.000 0.805 59 A HN 1.524 nan 8.150 nan 0.000 0.449 60 S N 0.330 115.995 115.700 -0.058 0.000 2.440 60 S HA -0.149 4.324 4.470 0.006 0.000 0.238 60 S C 0.832 175.353 174.600 -0.132 0.000 1.010 60 S CA 1.308 59.450 58.200 -0.096 0.000 0.972 60 S CB -0.339 62.786 63.200 -0.126 0.000 0.774 60 S HN 0.586 nan 8.310 nan 0.000 0.501 61 D N 1.063 121.376 120.400 -0.145 0.000 2.325 61 D HA 0.353 4.997 4.640 0.006 0.000 0.225 61 D C 0.042 176.280 176.300 -0.104 0.000 1.096 61 D CA 0.220 54.072 54.000 -0.247 0.000 0.844 61 D CB 0.204 40.728 40.800 -0.460 0.000 0.925 61 D HN 0.416 nan 8.370 nan 0.000 0.513 62 L N 0.150 121.344 121.223 -0.049 0.000 2.350 62 L HA 0.500 4.843 4.340 0.006 0.000 0.260 62 L C -0.338 176.519 176.870 -0.022 0.000 1.015 62 L CA -1.048 53.784 54.840 -0.015 0.000 0.821 62 L CB 2.569 44.636 42.059 0.013 0.000 1.370 62 L HN -0.318 nan 8.230 nan 0.000 0.416 63 I N 2.511 123.074 120.570 -0.013 0.000 2.331 63 I HA 0.385 4.559 4.170 0.006 0.000 0.292 63 I C -0.831 175.306 176.117 0.033 0.000 0.998 63 I CA -0.200 61.111 61.300 0.019 0.000 1.267 63 I CB 1.216 39.249 38.000 0.054 0.000 1.386 63 I HN 0.277 nan 8.210 nan 0.000 0.476 64 L N 6.354 127.598 121.223 0.035 0.000 2.406 64 L HA 0.596 4.940 4.340 0.006 0.000 0.270 64 L C -0.283 176.626 176.870 0.065 0.000 0.982 64 L CA -0.034 54.829 54.840 0.038 0.000 0.843 64 L CB 1.987 44.062 42.059 0.027 0.000 1.225 64 L HN 0.583 nan 8.230 nan 0.000 0.412 65 T N 0.542 115.133 114.554 0.063 0.000 2.762 65 T HA 0.587 4.941 4.350 0.006 0.000 0.301 65 T C -1.115 173.610 174.700 0.041 0.000 1.299 65 T CA -0.302 61.839 62.100 0.068 0.000 1.005 65 T CB 1.879 70.788 68.868 0.068 0.000 1.377 65 T HN 0.400 nan 8.240 nan 0.000 0.504 66 S N 0.462 116.183 115.700 0.036 0.000 2.638 66 S HA 0.832 5.306 4.470 0.006 0.000 0.298 66 S C -0.667 173.933 174.600 -0.001 0.000 1.111 66 S CA -0.662 57.546 58.200 0.014 0.000 1.027 66 S CB 1.507 64.717 63.200 0.016 0.000 1.064 66 S HN 0.998 nan 8.310 nan 0.000 0.525 67 V N -0.713 119.192 119.914 -0.014 0.000 2.686 67 V HA 0.565 4.689 4.120 0.006 0.000 0.306 67 V C -0.465 175.619 176.094 -0.017 0.000 1.065 67 V CA -0.900 61.386 62.300 -0.024 0.000 0.894 67 V CB 1.711 33.502 31.823 -0.053 0.000 1.004 67 V HN 0.926 nan 8.190 nan 0.000 0.424 68 E N 3.716 123.908 120.200 -0.013 0.000 2.415 68 E HA 0.232 4.586 4.350 0.006 0.000 0.263 68 E C -0.647 175.946 176.600 -0.012 0.000 0.995 68 E CA -0.246 56.148 56.400 -0.009 0.000 0.915 68 E CB 0.790 30.486 29.700 -0.006 0.000 0.951 68 E HN 0.753 nan 8.360 nan 0.000 0.449 69 I N 7.331 127.896 120.570 -0.008 0.000 2.396 69 I HA 0.132 4.306 4.170 0.006 0.000 0.289 69 I C -2.001 174.115 176.117 -0.003 0.000 1.056 69 I CA -2.099 59.197 61.300 -0.007 0.000 1.365 69 I CB 0.850 38.848 38.000 -0.004 0.000 1.407 69 I HN 0.330 nan 8.210 nan 0.000 0.509 70 P HA 0.122 nan 4.420 nan 0.000 0.267 70 P C -2.408 174.893 177.300 0.002 0.000 1.205 70 P CA -0.985 62.116 63.100 0.001 0.000 0.765 70 P CB -0.205 31.498 31.700 0.004 0.000 0.828 71 P HA -0.004 nan 4.420 nan 0.000 0.260 71 P C 0.931 178.232 177.300 0.003 0.000 1.172 71 P CA 1.456 64.558 63.100 0.002 0.000 0.760 71 P CB -0.065 31.635 31.700 0.001 0.000 0.773 72 G N 2.770 111.573 108.800 0.004 0.000 2.198 72 G HA2 -0.035 3.929 3.960 0.006 0.000 0.257 72 G HA3 -0.035 3.929 3.960 0.006 0.000 0.257 72 G C 0.364 175.268 174.900 0.007 0.000 1.042 72 G CA -0.020 45.083 45.100 0.005 0.000 0.791 72 G HN 0.872 nan 8.290 nan 0.000 0.502 73 A N -0.986 121.839 122.820 0.008 0.000 3.214 73 A HA 0.768 5.092 4.320 0.006 0.000 0.203 73 A C 0.903 178.494 177.584 0.012 0.000 0.960 73 A CA 1.431 53.475 52.037 0.012 0.000 1.113 73 A CB -0.186 18.822 19.000 0.013 0.000 1.280 73 A HN 1.092 nan 8.150 nan 0.000 0.573 74 S N -0.084 115.622 115.700 0.011 0.000 2.421 74 S HA -0.023 4.451 4.470 0.006 0.000 0.224 74 S C 2.055 176.663 174.600 0.013 0.000 1.035 74 S CA 1.100 59.306 58.200 0.010 0.000 0.953 74 S CB -0.211 62.994 63.200 0.009 0.000 0.810 74 S HN 0.688 nan 8.310 nan 0.000 0.497 75 R N 0.778 121.287 120.500 0.016 0.000 2.136 75 R HA -0.101 4.243 4.340 0.006 0.000 0.242 75 R C 1.600 177.913 176.300 0.022 0.000 1.131 75 R CA 1.768 57.879 56.100 0.019 0.000 0.937 75 R CB -0.283 30.029 30.300 0.019 0.000 0.863 75 R HN 0.413 nan 8.270 nan 0.000 0.435 76 Q N 0.671 120.485 119.800 0.024 0.000 2.247 76 Q HA 0.052 4.395 4.340 0.006 0.000 0.205 76 Q C 1.669 177.685 176.000 0.026 0.000 0.896 76 Q CA -0.002 55.819 55.803 0.030 0.000 0.950 76 Q CB 0.376 29.137 28.738 0.039 0.000 1.054 76 Q HN 0.369 nan 8.270 nan 0.000 0.482 77 L N 0.714 121.945 121.223 0.014 0.000 2.081 77 L HA -0.237 4.107 4.340 0.006 0.000 0.212 77 L C 1.635 178.494 176.870 -0.020 0.000 1.080 77 L CA 1.939 56.777 54.840 -0.003 0.000 0.754 77 L CB -0.049 42.006 42.059 -0.006 0.000 0.893 77 L HN 0.317 nan 8.230 nan 0.000 0.433 78 E N -0.340 119.856 120.200 -0.006 0.000 2.047 78 E HA -0.205 4.149 4.350 0.006 0.000 0.191 78 E C 1.738 178.325 176.600 -0.021 0.000 0.987 78 E CA 1.153 57.547 56.400 -0.011 0.000 0.799 78 E CB -0.112 29.599 29.700 0.019 0.000 0.752 78 E HN 0.576 nan 8.360 nan 0.000 0.449 79 N N 0.447 119.152 118.700 0.007 0.000 2.364 79 N HA -0.094 4.650 4.740 0.006 0.000 0.183 79 N C 1.600 177.101 175.510 -0.015 0.000 1.022 79 N CA 1.009 54.068 53.050 0.015 0.000 0.883 79 N CB -0.055 38.473 38.487 0.068 0.000 0.965 79 N HN 0.225 nan 8.380 nan 0.000 0.438 80 M N -0.322 119.282 119.600 0.006 0.000 2.514 80 M HA 0.122 4.605 4.480 0.006 0.000 0.258 80 M C 1.635 177.867 176.300 -0.115 0.000 1.119 80 M CA 0.213 55.549 55.300 0.061 0.000 1.111 80 M CB 0.153 32.805 32.600 0.086 0.000 1.390 80 M HN 0.043 nan 8.290 nan 0.000 0.475 81 L N 0.469 121.557 121.223 -0.226 0.000 1.990 81 L HA -0.202 4.142 4.340 0.006 0.000 0.213 81 L C -0.487 176.055 176.870 -0.547 0.000 1.072 81 L CA 1.891 56.486 54.840 -0.408 0.000 0.755 81 L CB -2.230 39.501 42.059 -0.546 0.000 0.889 81 L HN 0.158 nan 8.230 nan 0.000 0.432 82 P HA -0.217 nan 4.420 nan 0.000 0.215 82 P C 1.357 178.517 177.300 -0.233 0.000 1.157 82 P CA 1.678 64.563 63.100 -0.358 0.000 0.874 82 P CB -0.108 31.393 31.700 -0.333 0.000 0.790 83 Y N -1.142 119.124 120.300 -0.057 0.000 2.224 83 Y HA -0.131 4.423 4.550 0.007 0.000 0.289 83 Y C 2.342 178.212 175.900 -0.051 0.000 1.146 83 Y CA 0.306 58.386 58.100 -0.034 0.000 1.182 83 Y CB -1.057 37.389 38.460 -0.024 0.000 0.983 83 Y HN -0.130 nan 8.280 nan 0.000 0.524 84 L N -0.458 120.789 121.223 0.040 0.000 2.072 84 L HA -0.169 4.175 4.340 0.006 0.000 0.205 84 L C 1.684 178.529 176.870 -0.042 0.000 1.079 84 L CA 1.152 55.985 54.840 -0.012 0.000 0.752 84 L CB -0.391 41.632 42.059 -0.059 0.000 0.906 84 L HN 0.266 nan 8.230 nan 0.000 0.436 85 L N -0.656 120.501 121.223 -0.110 0.000 2.611 85 L HA 0.031 4.375 4.340 0.006 0.000 0.229 85 L C 2.095 178.977 176.870 0.020 0.000 1.137 85 L CA -0.046 54.750 54.840 -0.073 0.000 0.901 85 L CB -0.160 41.786 42.059 -0.188 0.000 1.098 85 L HN 0.254 nan 8.230 nan 0.000 0.456 86 E N 0.990 121.210 120.200 0.034 0.000 2.070 86 E HA -0.253 4.101 4.350 0.006 0.000 0.197 86 E C 0.878 177.517 176.600 0.065 0.000 1.004 86 E CA 1.767 58.210 56.400 0.071 0.000 0.805 86 E CB 0.273 30.024 29.700 0.085 0.000 0.744 86 E HN 0.434 nan 8.360 nan 0.000 0.451 87 D N -0.336 120.093 120.400 0.048 0.000 2.339 87 D HA -0.019 4.625 4.640 0.006 0.000 0.217 87 D C 1.036 177.358 176.300 0.037 0.000 1.050 87 D CA 0.242 54.266 54.000 0.040 0.000 0.856 87 D CB 0.174 40.993 40.800 0.031 0.000 0.922 87 D HN 0.255 nan 8.370 nan 0.000 0.518 88 E N 0.197 120.422 120.200 0.043 0.000 2.385 88 E HA 0.063 4.416 4.350 0.006 0.000 0.194 88 E C 0.869 177.503 176.600 0.057 0.000 1.013 88 E CA 0.131 56.558 56.400 0.043 0.000 0.866 88 E CB 0.601 30.325 29.700 0.039 0.000 0.832 88 E HN 0.423 nan 8.360 nan 0.000 0.500 89 I N -4.178 116.435 120.570 0.072 0.000 2.846 89 I HA 0.531 4.705 4.170 0.006 0.000 0.307 89 I C 0.186 176.333 176.117 0.051 0.000 1.053 89 I CA -0.879 60.464 61.300 0.072 0.000 1.050 89 I CB 2.040 40.110 38.000 0.116 0.000 1.239 89 I HN -0.328 nan 8.210 nan 0.000 0.439 90 A N 3.373 126.213 122.820 0.033 0.000 2.462 90 A HA 0.302 4.626 4.320 0.006 0.000 0.261 90 A C 0.345 177.940 177.584 0.017 0.000 1.323 90 A CA -0.075 51.975 52.037 0.021 0.000 0.913 90 A CB -0.582 18.424 19.000 0.010 0.000 1.028 90 A HN 0.839 nan 8.150 nan 0.000 0.511 91 Q N -1.277 118.539 119.800 0.026 0.000 2.615 91 Q HA 0.412 4.756 4.340 0.006 0.000 0.298 91 Q C -1.807 174.219 176.000 0.043 0.000 1.023 91 Q CA -1.101 54.716 55.803 0.024 0.000 0.768 91 Q CB 0.528 29.271 28.738 0.009 0.000 1.500 91 Q HN 0.034 nan 8.270 nan 0.000 0.441 92 D N 1.624 122.049 120.400 0.041 0.000 2.472 92 D HA 0.003 4.647 4.640 0.006 0.000 0.248 92 D C 1.310 177.651 176.300 0.068 0.000 1.174 92 D CA 0.221 54.254 54.000 0.056 0.000 0.883 92 D CB 1.516 42.345 40.800 0.048 0.000 1.149 92 D HN 0.538 nan 8.370 nan 0.000 0.488 93 V N 1.165 121.143 119.914 0.106 0.000 2.688 93 V HA -0.267 3.857 4.120 0.006 0.000 0.256 93 V C 1.571 177.744 176.094 0.132 0.000 1.084 93 V CA 1.358 63.761 62.300 0.171 0.000 1.103 93 V CB -0.642 31.325 31.823 0.240 0.000 0.688 93 V HN 0.289 nan 8.190 nan 0.000 0.480 94 E N 1.009 121.264 120.200 0.091 0.000 2.153 94 E HA -0.154 4.200 4.350 0.006 0.000 0.194 94 E C 1.772 178.413 176.600 0.067 0.000 0.988 94 E CA 1.489 57.936 56.400 0.078 0.000 0.811 94 E CB -0.389 29.352 29.700 0.068 0.000 0.746 94 E HN 0.634 nan 8.360 nan 0.000 0.466 95 D N -0.171 120.259 120.400 0.051 0.000 2.347 95 D HA -0.017 4.627 4.640 0.006 0.000 0.215 95 D C -0.110 176.200 176.300 0.017 0.000 0.976 95 D CA 0.375 54.400 54.000 0.042 0.000 0.884 95 D CB 0.272 41.092 40.800 0.033 0.000 0.915 95 D HN -0.010 nan 8.370 nan 0.000 0.526 96 V N 0.412 120.299 119.914 -0.046 0.000 2.532 96 V HA 0.178 4.302 4.120 0.006 0.000 0.295 96 V C -0.288 175.691 176.094 -0.193 0.000 1.041 96 V CA -0.868 61.300 62.300 -0.220 0.000 0.926 96 V CB 1.773 33.285 31.823 -0.518 0.000 0.992 96 V HN 0.071 nan 8.190 nan 0.000 0.457 97 H N 3.805 122.699 119.070 -0.292 0.000 2.581 97 H HA 0.538 5.098 4.556 0.006 0.000 0.308 97 H C -1.197 173.973 175.328 -0.262 0.000 1.040 97 H CA -0.595 55.363 56.048 -0.150 0.000 1.231 97 H CB 0.391 30.114 29.762 -0.065 0.000 1.396 97 H HN 0.430 nan 8.280 nan 0.000 0.467 98 F N 4.304 124.057 119.950 -0.328 0.000 2.425 98 F HA 0.467 4.998 4.527 0.006 0.000 0.331 98 F C 0.206 175.756 175.800 -0.417 0.000 1.085 98 F CA -0.402 57.416 58.000 -0.303 0.000 1.028 98 F CB 1.182 40.092 39.000 -0.150 0.000 1.177 98 F HN 0.753 nan 8.300 nan 0.000 0.487 99 C N 0.321 119.587 119.300 -0.057 0.000 3.285 99 C HA 0.781 5.244 4.460 0.006 0.000 0.325 99 C C -0.960 174.036 174.990 0.009 0.000 1.304 99 C CA -1.173 57.825 59.018 -0.033 0.000 1.319 99 C CB 0.549 28.252 27.740 -0.062 0.000 1.640 99 C HN 0.589 nan 8.230 nan 0.000 0.477 100 V N 2.959 122.884 119.914 0.017 0.000 2.461 100 V HA 0.251 4.374 4.120 0.006 0.000 0.275 100 V C 0.845 176.956 176.094 0.028 0.000 1.047 100 V CA 0.044 62.353 62.300 0.015 0.000 0.955 100 V CB 1.096 32.930 31.823 0.018 0.000 0.988 100 V HN 0.915 nan 8.190 nan 0.000 0.471 101 L N 3.397 124.619 121.223 -0.003 0.000 2.200 101 L HA 0.181 4.525 4.340 0.006 0.000 0.200 101 L C 0.940 177.865 176.870 0.091 0.000 1.072 101 L CA 0.750 55.588 54.840 -0.004 0.000 0.787 101 L CB 0.099 42.021 42.059 -0.228 0.000 0.957 101 L HN 0.808 nan 8.230 nan 0.000 0.459 102 S N -0.922 114.806 115.700 0.046 0.000 2.556 102 S HA 0.560 5.034 4.470 0.006 0.000 0.271 102 S C -0.894 173.726 174.600 0.034 0.000 1.135 102 S CA -0.859 57.380 58.200 0.065 0.000 0.858 102 S CB 2.771 66.016 63.200 0.074 0.000 1.114 102 S HN 0.088 nan 8.310 nan 0.000 0.468 103 K N 0.899 121.320 120.400 0.035 0.000 2.541 103 K HA 0.632 4.956 4.320 0.006 0.000 0.250 103 K C 0.241 176.853 176.600 0.020 0.000 0.950 103 K CA -0.495 55.805 56.287 0.022 0.000 0.805 103 K CB 1.431 33.944 32.500 0.022 0.000 1.166 103 K HN 0.918 nan 8.250 nan 0.000 0.430 104 G N 1.870 110.678 108.800 0.013 0.000 2.641 104 G HA2 0.246 4.210 3.960 0.006 0.000 0.239 104 G HA3 0.246 4.210 3.960 0.006 0.000 0.239 104 G C 0.139 175.044 174.900 0.009 0.000 1.402 104 G CA -0.445 44.662 45.100 0.011 0.000 1.046 104 G HN 0.633 nan 8.290 nan 0.000 0.565 105 R N -0.812 119.692 120.500 0.006 0.000 2.265 105 R HA 0.164 4.508 4.340 0.006 0.000 0.194 105 R C 1.710 178.012 176.300 0.003 0.000 0.931 105 R CA 0.461 56.564 56.100 0.005 0.000 1.032 105 R CB 0.593 30.896 30.300 0.006 0.000 0.980 105 R HN 0.573 nan 8.270 nan 0.000 0.497 106 E N 0.008 120.208 120.200 0.001 0.000 2.364 106 E HA 0.023 4.376 4.350 0.006 0.000 0.203 106 E C 0.217 176.816 176.600 -0.002 0.000 0.888 106 E CA 0.614 57.013 56.400 -0.001 0.000 0.989 106 E CB 1.127 30.827 29.700 -0.001 0.000 0.985 106 E HN 0.156 nan 8.360 nan 0.000 0.499 107 T N -1.785 112.768 114.554 -0.002 0.000 2.841 107 T HA 0.797 5.151 4.350 0.006 0.000 0.296 107 T C -1.063 173.635 174.700 -0.003 0.000 1.166 107 T CA -0.851 61.247 62.100 -0.004 0.000 1.007 107 T CB 2.277 71.142 68.868 -0.005 0.000 1.253 107 T HN 0.017 nan 8.240 nan 0.000 0.511 108 A N 0.928 123.744 122.820 -0.007 0.000 2.515 108 A HA 0.735 5.059 4.320 0.006 0.000 0.298 108 A C -1.703 175.875 177.584 -0.010 0.000 1.059 108 A CA -0.841 51.193 52.037 -0.006 0.000 0.698 108 A CB 1.521 20.515 19.000 -0.010 0.000 1.289 108 A HN 0.792 nan 8.150 nan 0.000 0.404 109 D N 0.382 120.777 120.400 -0.009 0.000 2.163 109 D HA 0.628 5.271 4.640 0.006 0.000 0.248 109 D C -0.769 175.516 176.300 -0.026 0.000 1.035 109 D CA -0.016 53.974 54.000 -0.017 0.000 0.872 109 D CB 1.984 42.768 40.800 -0.027 0.000 1.183 109 D HN 0.237 nan 8.370 nan 0.000 0.445 110 V N 1.502 121.406 119.914 -0.017 0.000 2.888 110 V HA 0.406 4.529 4.120 0.006 0.000 0.309 110 V C -0.547 175.561 176.094 0.024 0.000 1.114 110 V CA -0.776 61.528 62.300 0.007 0.000 0.940 110 V CB 2.471 34.301 31.823 0.012 0.000 1.021 110 V HN 0.332 nan 8.190 nan 0.000 0.426 111 V N 1.948 121.878 119.914 0.027 0.000 2.581 111 V HA 0.967 5.091 4.120 0.006 0.000 0.303 111 V C 0.453 176.576 176.094 0.048 0.000 1.041 111 V CA -0.383 61.926 62.300 0.015 0.000 0.907 111 V CB 1.641 33.440 31.823 -0.040 0.000 0.994 111 V HN 1.023 nan 8.190 nan 0.000 0.442 112 G N 1.129 109.920 108.800 -0.016 0.000 2.617 112 G HA2 0.648 4.612 3.960 0.006 0.000 0.306 112 G HA3 0.648 4.612 3.960 0.006 0.000 0.306 112 G C -1.754 173.036 174.900 -0.183 0.000 1.360 112 G CA -0.696 44.256 45.100 -0.246 0.000 0.983 112 G HN 0.808 nan 8.290 nan 0.000 0.496 113 V N 1.557 121.348 119.914 -0.205 0.000 2.841 113 V HA 0.528 4.652 4.120 0.006 0.000 0.310 113 V C -0.759 175.302 176.094 -0.054 0.000 1.090 113 V CA -0.901 61.366 62.300 -0.056 0.000 0.930 113 V CB 2.048 33.891 31.823 0.034 0.000 1.014 113 V HN 0.933 nan 8.190 nan 0.000 0.425 114 D N 4.328 124.744 120.400 0.027 0.000 2.533 114 D HA 0.072 4.716 4.640 0.006 0.000 0.236 114 D C 1.319 177.682 176.300 0.105 0.000 1.137 114 D CA 0.548 54.583 54.000 0.058 0.000 0.867 114 D CB 0.863 41.718 40.800 0.093 0.000 1.170 114 D HN 0.527 nan 8.370 nan 0.000 0.474 115 R N 2.465 123.026 120.500 0.103 0.000 2.070 115 R HA -0.138 4.206 4.340 0.006 0.000 0.233 115 R C 1.871 178.300 176.300 0.214 0.000 1.137 115 R CA 0.801 57.011 56.100 0.183 0.000 0.945 115 R CB -0.387 30.044 30.300 0.218 0.000 0.845 115 R HN 0.487 nan 8.270 nan 0.000 0.430 116 L N -0.251 121.078 121.223 0.177 0.000 2.079 116 L HA -0.183 4.161 4.340 0.006 0.000 0.210 116 L C 1.945 178.930 176.870 0.191 0.000 1.081 116 L CA 1.577 56.515 54.840 0.164 0.000 0.752 116 L CB -0.599 41.535 42.059 0.126 0.000 0.896 116 L HN 0.293 nan 8.230 nan 0.000 0.433 117 W N -0.862 120.457 121.300 0.033 0.000 2.409 117 W HA -0.164 4.500 4.660 0.006 0.000 0.299 117 W C 2.289 178.846 176.519 0.064 0.000 1.203 117 W CA 1.179 58.542 57.345 0.031 0.000 1.298 117 W CB -0.361 29.095 29.460 -0.007 0.000 1.127 117 W HN 0.161 nan 8.180 nan 0.000 0.528 118 L N 1.620 122.745 121.223 -0.163 0.000 2.042 118 L HA -0.131 4.212 4.340 0.006 0.000 0.210 118 L C 2.507 179.277 176.870 -0.167 0.000 1.076 118 L CA 2.022 56.625 54.840 -0.395 0.000 0.749 118 L CB -1.007 40.728 42.059 -0.539 0.000 0.893 118 L HN -0.047 nan 8.230 nan 0.000 0.432 119 R N -0.796 119.767 120.500 0.104 0.000 2.103 119 R HA -0.199 4.144 4.340 0.006 0.000 0.242 119 R C 2.229 178.564 176.300 0.057 0.000 1.142 119 R CA 1.482 57.693 56.100 0.185 0.000 0.960 119 R CB -0.580 29.830 30.300 0.183 0.000 0.858 119 R HN 0.574 nan 8.270 nan 0.000 0.439 120 A N 0.294 123.123 122.820 0.014 0.000 1.873 120 A HA -0.181 4.143 4.320 0.006 0.000 0.215 120 A C 2.426 180.081 177.584 0.118 0.000 1.186 120 A CA 1.475 53.562 52.037 0.084 0.000 0.616 120 A CB -0.842 18.220 19.000 0.103 0.000 0.823 120 A HN 0.474 nan 8.150 nan 0.000 0.442 121 C N -0.597 118.639 119.300 -0.107 0.000 2.413 121 C HA -0.131 4.333 4.460 0.006 0.000 0.278 121 C C 2.667 177.526 174.990 -0.218 0.000 1.224 121 C CA 1.191 60.045 59.018 -0.273 0.000 1.732 121 C CB -1.634 25.793 27.740 -0.522 0.000 2.050 121 C HN 0.633 nan 8.230 nan 0.000 0.463 122 L N 0.671 121.809 121.223 -0.141 0.000 2.042 122 L HA -0.180 4.164 4.340 0.006 0.000 0.210 122 L C 2.229 179.075 176.870 -0.039 0.000 1.076 122 L CA 1.688 56.485 54.840 -0.071 0.000 0.749 122 L CB -0.875 41.191 42.059 0.012 0.000 0.893 122 L HN 0.315 nan 8.230 nan 0.000 0.432 123 D N -1.289 119.113 120.400 0.004 0.000 2.144 123 D HA -0.214 4.430 4.640 0.006 0.000 0.199 123 D C 2.058 178.376 176.300 0.028 0.000 0.984 123 D CA 1.207 55.224 54.000 0.028 0.000 0.834 123 D CB -0.140 40.697 40.800 0.061 0.000 0.955 123 D HN 0.338 nan 8.370 nan 0.000 0.465 124 H N 0.015 119.028 119.070 -0.095 0.000 2.357 124 H HA 0.054 4.614 4.556 0.006 0.000 0.301 124 H C 1.983 177.154 175.328 -0.260 0.000 1.082 124 H CA 1.139 57.089 56.048 -0.164 0.000 1.342 124 H CB -0.331 29.243 29.762 -0.314 0.000 1.389 124 H HN 0.067 nan 8.280 nan 0.000 0.511 125 L N 0.095 121.118 121.223 -0.333 0.000 2.083 125 L HA -0.148 4.195 4.340 0.006 0.000 0.209 125 L C 2.689 179.469 176.870 -0.151 0.000 1.083 125 L CA 1.459 56.057 54.840 -0.403 0.000 0.752 125 L CB -0.334 41.548 42.059 -0.295 0.000 0.899 125 L HN 0.248 nan 8.230 nan 0.000 0.433 126 K N 0.233 120.588 120.400 -0.075 0.000 2.057 126 K HA -0.133 4.191 4.320 0.006 0.000 0.206 126 K C 2.093 178.682 176.600 -0.017 0.000 1.050 126 K CA 1.210 57.492 56.287 -0.009 0.000 0.935 126 K CB -0.039 32.458 32.500 -0.004 0.000 0.715 126 K HN 0.274 nan 8.250 nan 0.000 0.439 127 A N 0.376 123.159 122.820 -0.062 0.000 2.070 127 A HA -0.144 4.180 4.320 0.006 0.000 0.220 127 A C 2.031 179.575 177.584 -0.067 0.000 1.159 127 A CA 1.341 53.345 52.037 -0.056 0.000 0.656 127 A CB -0.560 18.411 19.000 -0.048 0.000 0.800 127 A HN 0.491 nan 8.150 nan 0.000 0.453 128 C N -1.110 118.131 119.300 -0.098 0.000 2.697 128 C HA 0.461 4.925 4.460 0.006 0.000 0.267 128 C C 1.772 176.892 174.990 0.215 0.000 1.278 128 C CA -0.020 59.015 59.018 0.029 0.000 1.708 128 C CB -1.242 26.443 27.740 -0.093 0.000 1.860 128 C HN 1.064 nan 8.230 nan 0.000 0.589 129 G N 0.949 109.833 108.800 0.141 0.000 2.256 129 G HA2 -0.249 3.714 3.960 0.006 0.000 0.272 129 G HA3 -0.249 3.714 3.960 0.006 0.000 0.272 129 G C -0.356 174.598 174.900 0.089 0.000 1.076 129 G CA -0.352 44.797 45.100 0.082 0.000 0.882 129 G HN 0.398 nan 8.290 nan 0.000 0.497 130 F N 0.404 120.301 119.950 -0.089 0.000 2.408 130 F HA 0.474 5.004 4.527 0.006 0.000 0.344 130 F C 0.499 176.268 175.800 -0.053 0.000 1.112 130 F CA -1.791 56.165 58.000 -0.074 0.000 1.096 130 F CB 1.658 40.602 39.000 -0.094 0.000 1.129 130 F HN 0.029 nan 8.300 nan 0.000 0.486 131 D N 3.605 124.044 120.400 0.065 0.000 2.499 131 D HA 0.193 4.837 4.640 0.006 0.000 0.225 131 D C -0.781 175.559 176.300 0.067 0.000 1.124 131 D CA -0.102 53.923 54.000 0.041 0.000 0.938 131 D CB 0.755 41.550 40.800 -0.008 0.000 1.014 131 D HN 0.131 nan 8.370 nan 0.000 0.517 132 V N 4.888 124.852 119.914 0.084 0.000 2.421 132 V HA 0.023 4.147 4.120 0.006 0.000 0.271 132 V C 1.467 177.605 176.094 0.074 0.000 1.031 132 V CA -0.002 62.350 62.300 0.086 0.000 1.032 132 V CB 1.158 33.018 31.823 0.063 0.000 1.009 132 V HN 0.285 nan 8.190 nan 0.000 0.477 133 K N 3.486 123.939 120.400 0.088 0.000 2.099 133 K HA 0.249 4.573 4.320 0.006 0.000 0.203 133 K C 0.832 177.488 176.600 0.093 0.000 1.047 133 K CA 1.134 57.474 56.287 0.089 0.000 0.963 133 K CB 0.194 32.760 32.500 0.110 0.000 0.759 133 K HN 0.522 nan 8.250 nan 0.000 0.451 134 R N -0.277 120.283 120.500 0.101 0.000 2.795 134 R HA 0.522 4.866 4.340 0.006 0.000 0.275 134 R C -1.350 174.997 176.300 0.079 0.000 0.981 134 R CA -0.843 55.313 56.100 0.093 0.000 0.917 134 R CB 2.473 32.831 30.300 0.096 0.000 1.202 134 R HN -0.229 nan 8.270 nan 0.000 0.469 135 V N 4.178 124.137 119.914 0.074 0.000 2.525 135 V HA 0.513 4.637 4.120 0.006 0.000 0.299 135 V C -0.481 175.660 176.094 0.078 0.000 1.034 135 V CA -0.769 61.564 62.300 0.055 0.000 0.863 135 V CB 1.720 33.553 31.823 0.016 0.000 0.999 135 V HN 0.622 nan 8.190 nan 0.000 0.423 136 L N 3.145 124.417 121.223 0.082 0.000 2.409 136 L HA 0.889 5.233 4.340 0.006 0.000 0.255 136 L C -3.010 173.904 176.870 0.073 0.000 1.027 136 L CA -2.433 52.468 54.840 0.102 0.000 0.834 136 L CB 2.361 44.529 42.059 0.182 0.000 1.426 136 L HN 0.284 nan 8.230 nan 0.000 0.411 137 P HA 0.103 nan 4.420 nan 0.000 0.268 137 P C -0.432 176.897 177.300 0.048 0.000 1.205 137 P CA -0.050 63.073 63.100 0.038 0.000 0.771 137 P CB 0.525 32.225 31.700 -0.000 0.000 0.858 138 D N 2.167 122.593 120.400 0.044 0.000 2.178 138 D HA -0.143 4.501 4.640 0.006 0.000 0.202 138 D C 1.434 177.752 176.300 0.030 0.000 0.974 138 D CA 1.343 55.364 54.000 0.034 0.000 0.841 138 D CB -1.203 39.613 40.800 0.026 0.000 0.953 138 D HN 0.239 nan 8.370 nan 0.000 0.478 139 V N -1.143 118.791 119.914 0.033 0.000 2.759 139 V HA -0.064 4.060 4.120 0.006 0.000 0.256 139 V C 2.248 178.374 176.094 0.054 0.000 1.080 139 V CA 0.965 63.291 62.300 0.043 0.000 1.101 139 V CB -0.955 30.899 31.823 0.051 0.000 0.698 139 V HN 0.179 nan 8.190 nan 0.000 0.477 140 L N 0.231 121.488 121.223 0.056 0.000 2.611 140 L HA 0.441 4.784 4.340 0.006 0.000 0.229 140 L C 2.188 179.144 176.870 0.144 0.000 1.137 140 L CA 0.641 55.539 54.840 0.097 0.000 0.901 140 L CB -0.271 41.814 42.059 0.043 0.000 1.098 140 L HN 0.398 nan 8.230 nan 0.000 0.456 141 A N -0.042 122.825 122.820 0.079 0.000 2.387 141 A HA 0.333 4.657 4.320 0.006 0.000 0.234 141 A C 0.773 178.358 177.584 0.002 0.000 1.253 141 A CA -0.283 51.774 52.037 0.034 0.000 0.894 141 A CB -0.068 18.936 19.000 0.007 0.000 0.963 141 A HN 0.237 nan 8.150 nan 0.000 0.508 142 I N 2.730 123.312 120.570 0.020 0.000 2.379 142 I HA 0.182 4.355 4.170 0.006 0.000 0.290 142 I C -2.158 173.960 176.117 0.002 0.000 1.063 142 I CA -2.098 59.206 61.300 0.008 0.000 1.351 142 I CB 1.273 39.289 38.000 0.027 0.000 1.410 142 I HN 0.084 nan 8.210 nan 0.000 0.505 143 P HA 0.090 nan 4.420 nan 0.000 0.265 143 P C -0.664 176.632 177.300 -0.008 0.000 1.222 143 P CA 0.037 63.124 63.100 -0.022 0.000 0.767 143 P CB 0.604 32.279 31.700 -0.041 0.000 0.801 144 R N 4.262 124.760 120.500 -0.003 0.000 2.711 144 R HA 0.563 4.907 4.340 0.006 0.000 0.284 144 R C -2.069 174.228 176.300 -0.005 0.000 0.968 144 R CA -1.945 54.153 56.100 -0.004 0.000 0.924 144 R CB 1.048 31.346 30.300 -0.003 0.000 1.162 144 R HN 0.312 nan 8.270 nan 0.000 0.465 145 P HA 0.118 nan 4.420 nan 0.000 0.286 145 P C 0.208 177.519 177.300 0.017 0.000 1.293 145 P CA -0.407 62.698 63.100 0.009 0.000 0.770 145 P CB 0.534 32.247 31.700 0.021 0.000 1.206 146 E N -1.212 119.009 120.200 0.035 0.000 2.048 146 E HA -0.225 4.129 4.350 0.006 0.000 0.202 146 E C 0.753 177.400 176.600 0.078 0.000 1.021 146 E CA 1.476 57.907 56.400 0.051 0.000 0.825 146 E CB -0.147 29.589 29.700 0.060 0.000 0.756 146 E HN 0.463 nan 8.360 nan 0.000 0.454 147 H N -0.877 118.186 119.070 -0.012 0.000 2.679 147 H HA 0.402 4.962 4.556 0.006 0.000 0.367 147 H C 0.315 175.630 175.328 -0.022 0.000 1.162 147 H CA 0.519 56.558 56.048 -0.015 0.000 1.181 147 H CB 1.551 31.308 29.762 -0.008 0.000 1.693 147 H HN 0.336 nan 8.280 nan 0.000 0.538 148 G N 2.169 110.620 108.800 -0.583 0.000 2.632 148 G HA2 -0.204 3.759 3.960 0.006 0.000 0.224 148 G HA3 -0.204 3.759 3.960 0.006 0.000 0.224 148 G C -1.066 173.720 174.900 -0.189 0.000 1.341 148 G CA -0.071 44.842 45.100 -0.312 0.000 0.880 148 G HN 0.630 nan 8.290 nan 0.000 0.566 149 L N 0.295 121.431 121.223 -0.145 0.000 2.358 149 L HA 0.819 5.163 4.340 0.006 0.000 0.268 149 L C 0.774 177.572 176.870 -0.120 0.000 1.032 149 L CA -0.419 54.336 54.840 -0.142 0.000 0.805 149 L CB 1.755 43.704 42.059 -0.184 0.000 1.253 149 L HN 1.460 nan 8.230 nan 0.000 0.452 150 A N 0.861 123.637 122.820 -0.072 0.000 2.449 150 A HA 0.921 5.245 4.320 0.006 0.000 0.302 150 A C -1.146 176.442 177.584 0.008 0.000 1.048 150 A CA -0.359 51.654 52.037 -0.040 0.000 0.708 150 A CB 1.803 20.799 19.000 -0.007 0.000 1.274 150 A HN 0.785 nan 8.150 nan 0.000 0.410 151 A N 1.012 123.861 122.820 0.050 0.000 2.498 151 A HA 0.913 5.237 4.320 0.006 0.000 0.298 151 A C -1.147 176.602 177.584 0.275 0.000 1.075 151 A CA -0.504 51.647 52.037 0.189 0.000 0.714 151 A CB 1.194 20.311 19.000 0.195 0.000 1.299 151 A HN 2.126 nan 8.150 nan 0.000 0.407 152 L N -1.737 119.627 121.223 0.235 0.000 2.469 152 L HA 0.758 5.102 4.340 0.006 0.000 0.256 152 L C -0.596 175.995 176.870 -0.465 0.000 1.006 152 L CA -0.598 54.240 54.840 -0.004 0.000 0.832 152 L CB 1.640 43.674 42.059 -0.042 0.000 1.421 152 L HN 0.789 nan 8.230 nan 0.000 0.410 153 Q N 1.009 120.208 119.800 -1.002 0.000 2.230 153 Q HA 0.743 5.086 4.340 0.006 0.000 0.248 153 Q C -1.710 173.967 176.000 -0.538 0.000 0.915 153 Q CA -0.697 54.409 55.803 -1.161 0.000 0.900 153 Q CB 1.724 29.591 28.738 -1.452 0.000 1.229 153 Q HN 0.744 nan 8.270 nan 0.000 0.439 154 L N 4.469 125.447 121.223 -0.409 0.000 2.491 154 L HA 0.532 4.876 4.340 0.006 0.000 0.267 154 L C 0.066 176.815 176.870 -0.202 0.000 0.971 154 L CA 1.104 55.800 54.840 -0.240 0.000 0.857 154 L CB 1.191 43.152 42.059 -0.164 0.000 1.226 154 L HN 0.880 nan 8.230 nan 0.000 0.408 155 G N 3.938 112.636 108.800 -0.169 0.000 2.583 155 G HA2 -0.305 3.659 3.960 0.006 0.000 0.292 155 G HA3 -0.305 3.659 3.960 0.006 0.000 0.292 155 G C 0.318 175.121 174.900 -0.161 0.000 1.203 155 G CA 0.415 45.436 45.100 -0.131 0.000 0.987 155 G HN 0.577 nan 8.290 nan 0.000 0.554 156 D N 2.644 122.964 120.400 -0.133 0.000 2.491 156 D HA 0.285 4.929 4.640 0.006 0.000 0.228 156 D C 0.547 176.763 176.300 -0.140 0.000 1.183 156 D CA 0.391 54.315 54.000 -0.126 0.000 0.827 156 D CB 0.067 40.811 40.800 -0.094 0.000 0.989 156 D HN 0.502 nan 8.370 nan 0.000 0.494 157 E N -0.601 119.491 120.200 -0.180 0.000 2.277 157 E HA 0.321 4.674 4.350 0.006 0.000 0.266 157 E C -0.805 175.665 176.600 -0.216 0.000 0.901 157 E CA -0.824 55.490 56.400 -0.143 0.000 0.782 157 E CB 1.821 31.446 29.700 -0.125 0.000 1.228 157 E HN -0.010 nan 8.360 nan 0.000 0.424 158 W N 2.544 123.813 121.300 -0.051 0.000 2.433 158 W HA 0.374 5.038 4.660 0.006 0.000 0.315 158 W C -0.701 175.802 176.519 -0.027 0.000 1.087 158 W CA -0.414 56.919 57.345 -0.021 0.000 1.205 158 W CB 0.849 30.320 29.460 0.018 0.000 1.288 158 W HN 0.197 nan 8.180 nan 0.000 0.504 159 L N 5.205 126.541 121.223 0.189 0.000 2.305 159 L HA 0.670 5.014 4.340 0.006 0.000 0.284 159 L C -0.538 176.434 176.870 0.169 0.000 1.013 159 L CA -1.184 53.724 54.840 0.114 0.000 0.819 159 L CB 0.868 42.945 42.059 0.029 0.000 1.227 159 L HN 0.016 nan 8.230 nan 0.000 0.417 160 V N 3.371 123.373 119.914 0.146 0.000 2.588 160 V HA 0.525 4.649 4.120 0.006 0.000 0.304 160 V C -0.319 175.905 176.094 0.217 0.000 1.042 160 V CA -0.692 61.716 62.300 0.180 0.000 0.877 160 V CB 2.273 34.231 31.823 0.225 0.000 0.996 160 V HN 0.725 nan 8.190 nan 0.000 0.425 161 R N 2.705 123.304 120.500 0.164 0.000 2.562 161 R HA 0.537 4.881 4.340 0.006 0.000 0.298 161 R C 0.336 176.682 176.300 0.077 0.000 0.961 161 R CA -0.588 55.595 56.100 0.139 0.000 0.881 161 R CB 1.794 32.139 30.300 0.076 0.000 1.159 161 R HN 0.808 nan 8.270 nan 0.000 0.450 162 K N 1.016 121.441 120.400 0.041 0.000 2.367 162 K HA 0.139 4.463 4.320 0.006 0.000 0.198 162 K C -0.155 176.371 176.600 -0.123 0.000 1.132 162 K CA 0.591 56.796 56.287 -0.136 0.000 0.941 162 K CB 0.463 32.767 32.500 -0.328 0.000 1.052 162 K HN 0.641 nan 8.250 nan 0.000 0.507 163 S N -2.054 113.615 115.700 -0.052 0.000 2.790 163 S HA 0.171 4.645 4.470 0.006 0.000 0.292 163 S C 0.767 175.378 174.600 0.018 0.000 1.197 163 S CA -0.422 57.756 58.200 -0.036 0.000 0.851 163 S CB 0.999 64.166 63.200 -0.054 0.000 1.217 163 S HN 0.038 nan 8.310 nan 0.000 0.526 164 T N 1.597 116.179 114.554 0.047 0.000 2.737 164 T HA -0.053 4.301 4.350 0.006 0.000 0.269 164 T C 1.485 176.254 174.700 0.115 0.000 1.040 164 T CA 2.225 64.403 62.100 0.130 0.000 1.142 164 T CB -0.910 68.056 68.868 0.163 0.000 0.861 164 T HN 1.025 nan 8.240 nan 0.000 0.456 165 T N -1.764 112.794 114.554 0.007 0.000 3.145 165 T HA 0.367 4.721 4.350 0.006 0.000 0.281 165 T C 0.081 174.737 174.700 -0.072 0.000 1.003 165 T CA -0.546 61.476 62.100 -0.130 0.000 0.901 165 T CB 0.303 69.100 68.868 -0.118 0.000 1.112 165 T HN 0.242 nan 8.240 nan 0.000 0.535 166 Q N 0.279 120.078 119.800 -0.001 0.000 2.353 166 Q HA 0.710 5.054 4.340 0.006 0.000 0.268 166 Q C -0.502 175.594 176.000 0.159 0.000 1.045 166 Q CA -0.981 54.867 55.803 0.076 0.000 0.811 166 Q CB 2.332 31.106 28.738 0.059 0.000 1.305 166 Q HN 0.535 nan 8.270 nan 0.000 0.447 167 G N 1.182 110.137 108.800 0.258 0.000 2.495 167 G HA2 0.599 4.563 3.960 0.006 0.000 0.294 167 G HA3 0.599 4.563 3.960 0.006 0.000 0.294 167 G C -1.944 173.062 174.900 0.177 0.000 1.397 167 G CA -0.603 44.689 45.100 0.321 0.000 0.790 167 G HN 0.464 nan 8.290 nan 0.000 0.486 168 M N 0.172 119.787 119.600 0.025 0.000 2.365 168 M HA 0.669 5.153 4.480 0.006 0.000 0.287 168 M C -1.315 174.929 176.300 -0.094 0.000 1.154 168 M CA -0.753 54.430 55.300 -0.195 0.000 0.941 168 M CB 2.112 34.278 32.600 -0.723 0.000 1.704 168 M HN 1.185 nan 8.290 nan 0.000 0.479 169 A N 3.674 126.454 122.820 -0.068 0.000 2.288 169 A HA 0.760 5.084 4.320 0.006 0.000 0.320 169 A C -0.937 176.629 177.584 -0.031 0.000 1.217 169 A CA -0.579 51.441 52.037 -0.029 0.000 0.840 169 A CB 0.767 19.744 19.000 -0.037 0.000 1.179 169 A HN 0.943 nan 8.150 nan 0.000 0.504 170 V N 0.375 120.302 119.914 0.022 0.000 2.823 170 V HA 0.596 4.720 4.120 0.006 0.000 0.312 170 V C -0.314 175.725 176.094 -0.092 0.000 1.072 170 V CA -1.016 61.300 62.300 0.028 0.000 0.937 170 V CB 1.533 33.502 31.823 0.242 0.000 1.013 170 V HN 0.827 nan 8.190 nan 0.000 0.430 171 D N 2.459 122.595 120.400 -0.439 0.000 2.506 171 D HA 0.329 4.972 4.640 0.006 0.000 0.234 171 D C 1.303 177.533 176.300 -0.117 0.000 1.143 171 D CA 1.022 54.756 54.000 -0.443 0.000 0.871 171 D CB 1.751 42.015 40.800 -0.894 0.000 1.190 171 D HN 0.971 nan 8.370 nan 0.000 0.459 172 A N 3.390 126.228 122.820 0.030 0.000 2.024 172 A HA -0.249 4.075 4.320 0.006 0.000 0.220 172 A C 1.898 179.612 177.584 0.217 0.000 1.164 172 A CA 1.476 53.689 52.037 0.293 0.000 0.643 172 A CB -0.442 18.702 19.000 0.240 0.000 0.806 172 A HN 0.787 nan 8.150 nan 0.000 0.451 173 Q N -1.796 118.069 119.800 0.108 0.000 2.224 173 Q HA -0.164 4.179 4.340 0.006 0.000 0.203 173 Q C 1.147 177.342 176.000 0.325 0.000 0.970 173 Q CA 0.970 56.875 55.803 0.170 0.000 0.865 173 Q CB -0.117 28.704 28.738 0.139 0.000 0.922 173 Q HN 0.926 nan 8.270 nan 0.000 0.445 174 W N 0.068 121.399 121.300 0.052 0.000 3.180 174 W HA 0.051 4.715 4.660 0.007 0.000 0.254 174 W C 1.518 178.057 176.519 0.032 0.000 1.318 174 W CA -0.437 56.927 57.345 0.031 0.000 1.608 174 W CB -0.563 28.909 29.460 0.019 0.000 1.124 174 W HN 0.174 nan 8.180 nan 0.000 0.694 175 L N 1.305 122.666 121.223 0.230 0.000 2.017 175 L HA -0.224 4.120 4.340 0.006 0.000 0.208 175 L C 2.581 179.501 176.870 0.084 0.000 1.073 175 L CA 2.701 57.606 54.840 0.108 0.000 0.745 175 L CB -1.070 40.927 42.059 -0.105 0.000 0.894 175 L HN -0.031 nan 8.230 nan 0.000 0.432 176 S N -1.298 114.427 115.700 0.042 0.000 2.402 176 S HA -0.183 4.291 4.470 0.006 0.000 0.229 176 S C 2.009 176.606 174.600 -0.005 0.000 1.021 176 S CA 1.150 59.339 58.200 -0.020 0.000 0.974 176 S CB -0.981 62.202 63.200 -0.028 0.000 0.800 176 S HN 0.341 nan 8.310 nan 0.000 0.484 177 L N 1.049 122.288 121.223 0.026 0.000 2.017 177 L HA 0.079 4.423 4.340 0.006 0.000 0.208 177 L C 2.344 179.227 176.870 0.022 0.000 1.073 177 L CA 1.439 56.270 54.840 -0.015 0.000 0.745 177 L CB -0.842 41.160 42.059 -0.095 0.000 0.894 177 L HN 0.404 nan 8.230 nan 0.000 0.432 178 L N -0.524 120.753 121.223 0.091 0.000 2.083 178 L HA -0.070 4.274 4.340 0.006 0.000 0.209 178 L C 2.349 179.355 176.870 0.226 0.000 1.083 178 L CA 1.975 56.911 54.840 0.161 0.000 0.752 178 L CB -0.885 41.298 42.059 0.207 0.000 0.899 178 L HN 0.233 nan 8.230 nan 0.000 0.433 179 A N -0.988 121.918 122.820 0.143 0.000 2.119 179 A HA 0.207 4.531 4.320 0.006 0.000 0.217 179 A C 2.174 179.751 177.584 -0.013 0.000 1.153 179 A CA 1.099 53.123 52.037 -0.022 0.000 0.692 179 A CB -0.720 17.987 19.000 -0.487 0.000 0.799 179 A HN 0.517 nan 8.150 nan 0.000 0.458 180 A N -0.079 122.755 122.820 0.023 0.000 2.348 180 A HA 0.408 4.732 4.320 0.006 0.000 0.224 180 A C 1.356 178.979 177.584 0.065 0.000 1.227 180 A CA 0.654 52.715 52.037 0.040 0.000 0.885 180 A CB -0.443 18.555 19.000 -0.004 0.000 0.933 180 A HN 0.654 nan 8.150 nan 0.000 0.506 181 S N -0.962 114.797 115.700 0.098 0.000 2.645 181 S HA 0.162 4.636 4.470 0.006 0.000 0.266 181 S C 0.558 175.228 174.600 0.116 0.000 1.258 181 S CA 0.053 58.315 58.200 0.104 0.000 0.990 181 S CB 0.962 64.249 63.200 0.146 0.000 0.967 181 S HN 0.292 nan 8.310 nan 0.000 0.556 182 D N -0.640 119.819 120.400 0.099 0.000 2.317 182 D HA -0.047 4.597 4.640 0.006 0.000 0.211 182 D C 1.191 177.558 176.300 0.111 0.000 0.966 182 D CA 0.335 54.371 54.000 0.061 0.000 0.876 182 D CB -0.040 40.779 40.800 0.032 0.000 0.927 182 D HN 0.797 nan 8.370 nan 0.000 0.519 183 W N 0.870 122.180 121.300 0.017 0.000 2.421 183 W HA -0.127 4.536 4.660 0.006 0.000 0.270 183 W C 1.634 178.185 176.519 0.053 0.000 1.233 183 W CA 0.760 58.124 57.345 0.031 0.000 1.226 183 W CB 0.045 29.531 29.460 0.044 0.000 1.121 183 W HN -0.230 nan 8.180 nan 0.000 0.579 184 V N 0.936 120.987 119.914 0.227 0.000 3.596 184 V HA 0.106 4.229 4.120 0.006 0.000 0.289 184 V C 0.286 176.430 176.094 0.084 0.000 1.336 184 V CA 0.553 62.978 62.300 0.209 0.000 1.137 184 V CB -0.301 31.812 31.823 0.483 0.000 0.966 184 V HN -0.009 nan 8.190 nan 0.000 0.428 185 Q N 0.416 120.192 119.800 -0.041 0.000 2.351 185 Q HA 0.433 4.777 4.340 0.006 0.000 0.273 185 Q C -0.483 175.441 176.000 -0.126 0.000 1.077 185 Q CA -0.468 55.270 55.803 -0.110 0.000 0.843 185 Q CB 2.074 30.692 28.738 -0.201 0.000 1.367 185 Q HN 0.179 nan 8.270 nan 0.000 0.449 186 N N 1.569 120.209 118.700 -0.099 0.000 2.540 186 N HA 0.055 4.799 4.740 0.006 0.000 0.275 186 N C -1.224 174.250 175.510 -0.061 0.000 1.053 186 N CA 0.104 53.102 53.050 -0.088 0.000 0.876 186 N CB 0.775 39.216 38.487 -0.076 0.000 1.284 186 N HN 0.738 nan 8.380 nan 0.000 0.518 187 E N 2.015 122.176 120.200 -0.065 0.000 2.320 187 E HA -0.215 4.139 4.350 0.006 0.000 0.234 187 E C 0.541 177.108 176.600 -0.056 0.000 1.183 187 E CA 0.620 56.990 56.400 -0.049 0.000 0.713 187 E CB -1.585 28.096 29.700 -0.031 0.000 1.226 187 E HN 1.029 nan 8.360 nan 0.000 0.382 188 G N 0.426 109.173 108.800 -0.088 0.000 2.143 188 G HA2 -0.358 3.606 3.960 0.006 0.000 0.248 188 G HA3 -0.358 3.606 3.960 0.006 0.000 0.248 188 G C -0.084 174.738 174.900 -0.130 0.000 0.991 188 G CA 0.673 45.707 45.100 -0.110 0.000 0.689 188 G HN 0.466 nan 8.290 nan 0.000 0.522 189 E N -0.560 119.564 120.200 -0.126 0.000 2.256 189 E HA 0.566 4.920 4.350 0.006 0.000 0.268 189 E C -0.540 176.018 176.600 -0.071 0.000 0.877 189 E CA -1.127 55.235 56.400 -0.063 0.000 0.757 189 E CB 1.069 30.778 29.700 0.016 0.000 1.183 189 E HN 0.192 nan 8.360 nan 0.000 0.418 190 Y N 3.127 123.459 120.300 0.054 0.000 2.544 190 Y HA 0.079 4.633 4.550 0.006 0.000 0.330 190 Y C 0.403 176.384 175.900 0.134 0.000 1.136 190 Y CA 0.047 58.200 58.100 0.088 0.000 1.417 190 Y CB 0.435 38.940 38.460 0.075 0.000 1.229 190 Y HN 0.374 nan 8.280 nan 0.000 0.532 191 L N 7.257 128.650 121.223 0.284 0.000 2.397 191 L HA 0.225 4.569 4.340 0.006 0.000 0.271 191 L C -1.780 175.282 176.870 0.320 0.000 1.148 191 L CA -1.970 53.012 54.840 0.237 0.000 0.825 191 L CB 0.364 42.460 42.059 0.062 0.000 1.117 191 L HN 0.448 nan 8.230 nan 0.000 0.456 192 P HA 0.243 nan 4.420 nan 0.000 0.275 192 P C -1.180 176.121 177.300 0.002 0.000 1.266 192 P CA -0.447 62.782 63.100 0.216 0.000 0.793 192 P CB 1.371 33.180 31.700 0.182 0.000 1.074 193 L N -0.580 120.562 121.223 -0.135 0.000 2.526 193 L HA 0.337 4.681 4.340 0.006 0.000 0.263 193 L C -0.786 175.968 176.870 -0.194 0.000 0.943 193 L CA -0.447 54.148 54.840 -0.408 0.000 0.859 193 L CB 2.186 43.465 42.059 -1.299 0.000 1.313 193 L HN 0.283 nan 8.230 nan 0.000 0.406 194 Q N 3.618 123.344 119.800 -0.124 0.000 2.368 194 Q HA 0.678 5.022 4.340 0.006 0.000 0.256 194 Q C -0.813 175.189 176.000 0.004 0.000 0.980 194 Q CA -0.569 55.217 55.803 -0.029 0.000 0.887 194 Q CB 1.618 30.351 28.738 -0.007 0.000 1.221 194 Q HN 0.761 nan 8.270 nan 0.000 0.458 195 A N 4.706 127.577 122.820 0.085 0.000 2.301 195 A HA 0.350 4.674 4.320 0.006 0.000 0.298 195 A C 0.230 178.002 177.584 0.312 0.000 1.185 195 A CA -0.418 51.750 52.037 0.218 0.000 0.830 195 A CB 0.373 19.529 19.000 0.261 0.000 1.112 195 A HN 0.991 nan 8.150 nan 0.000 0.508 196 L N 1.969 123.354 121.223 0.269 0.000 2.607 196 L HA 0.158 4.501 4.340 0.006 0.000 0.228 196 L C 0.782 177.830 176.870 0.296 0.000 1.123 196 L CA 0.523 55.502 54.840 0.232 0.000 0.890 196 L CB -0.326 41.797 42.059 0.106 0.000 1.103 196 L HN 0.869 nan 8.230 nan 0.000 0.468 197 T N -4.055 110.661 114.554 0.270 0.000 2.896 197 T HA 0.526 4.879 4.350 0.006 0.000 0.297 197 T C -2.918 171.677 174.700 -0.175 0.000 1.108 197 T CA -2.285 59.847 62.100 0.055 0.000 1.004 197 T CB 1.996 70.804 68.868 -0.099 0.000 1.159 197 T HN -0.346 nan 8.240 nan 0.000 0.499 198 P HA 0.261 nan 4.420 nan 0.000 0.266 198 P C -0.532 176.755 177.300 -0.021 0.000 1.195 198 P CA -0.303 62.359 63.100 -0.730 0.000 0.768 198 P CB 0.262 31.638 31.700 -0.540 0.000 0.838 199 L N 5.002 126.241 121.223 0.027 0.000 2.399 199 L HA 0.409 4.752 4.340 0.006 0.000 0.266 199 L C -1.196 175.722 176.870 0.080 0.000 1.114 199 L CA -1.734 53.160 54.840 0.090 0.000 0.804 199 L CB -0.021 42.063 42.059 0.041 0.000 1.146 199 L HN 0.362 nan 8.230 nan 0.000 0.451 200 P HA 0.084 nan 4.420 nan 0.000 0.279 200 P C -0.912 176.401 177.300 0.021 0.000 1.282 200 P CA -0.664 62.475 63.100 0.065 0.000 0.788 200 P CB 0.518 32.272 31.700 0.089 0.000 1.139 201 E N -0.115 120.095 120.200 0.016 0.000 2.366 201 E HA 0.278 4.632 4.350 0.006 0.000 0.266 201 E C -0.939 175.643 176.600 -0.029 0.000 1.015 201 E CA -0.064 56.333 56.400 -0.004 0.000 0.906 201 E CB -0.149 29.550 29.700 -0.001 0.000 0.979 201 E HN 0.258 nan 8.360 nan 0.000 0.443 202 L N 3.297 124.485 121.223 -0.057 0.000 2.431 202 L HA 0.283 4.627 4.340 0.006 0.000 0.266 202 L C -0.580 176.208 176.870 -0.138 0.000 0.978 202 L CA -0.720 54.053 54.840 -0.112 0.000 0.822 202 L CB 2.357 44.319 42.059 -0.162 0.000 1.310 202 L HN 0.403 nan 8.230 nan 0.000 0.409 203 S N 4.066 119.678 115.700 -0.147 0.000 2.955 203 S HA 0.475 4.949 4.470 0.006 0.000 0.294 203 S C -0.099 174.369 174.600 -0.220 0.000 1.198 203 S CA -0.441 57.670 58.200 -0.147 0.000 1.008 203 S CB -0.432 62.706 63.200 -0.105 0.000 1.279 203 S HN 0.281 nan 8.310 nan 0.000 0.508 204 L N 2.007 123.065 121.223 -0.274 0.000 2.375 204 L HA 0.654 4.998 4.340 0.006 0.000 0.268 204 L C 0.813 177.467 176.870 -0.361 0.000 1.058 204 L CA -0.952 53.645 54.840 -0.405 0.000 0.803 204 L CB 0.752 42.515 42.059 -0.494 0.000 1.212 204 L HN 0.458 nan 8.230 nan 0.000 0.451 205 A N 0.715 123.225 122.820 -0.517 0.000 2.346 205 A HA 0.110 4.434 4.320 0.006 0.000 0.252 205 A C 0.990 178.348 177.584 -0.378 0.000 1.089 205 A CA -0.134 51.610 52.037 -0.488 0.000 0.797 205 A CB 0.441 18.929 19.000 -0.854 0.000 1.047 205 A HN 0.842 nan 8.150 nan 0.000 0.494 206 E N -0.020 120.038 120.200 -0.238 0.000 2.051 206 E HA -0.171 4.183 4.350 0.006 0.000 0.192 206 E C 1.928 178.449 176.600 -0.132 0.000 0.991 206 E CA 2.660 58.974 56.400 -0.144 0.000 0.799 206 E CB -0.478 29.174 29.700 -0.081 0.000 0.748 206 E HN 0.799 nan 8.360 nan 0.000 0.449 207 T N -1.932 112.543 114.554 -0.131 0.000 3.118 207 T HA -0.034 4.320 4.350 0.006 0.000 0.260 207 T C 0.912 175.570 174.700 -0.071 0.000 1.139 207 T CA 0.109 62.181 62.100 -0.047 0.000 1.085 207 T CB -0.152 68.756 68.868 0.067 0.000 0.934 207 T HN 0.129 nan 8.240 nan 0.000 0.518 208 Q N 1.593 121.209 119.800 -0.307 0.000 2.369 208 Q HA 0.151 4.495 4.340 0.006 0.000 0.247 208 Q C -0.900 175.062 176.000 -0.064 0.000 1.083 208 Q CA -0.040 55.598 55.803 -0.274 0.000 0.905 208 Q CB 0.251 28.525 28.738 -0.773 0.000 1.305 208 Q HN 0.498 nan 8.270 nan 0.000 0.465 209 E N 4.469 124.776 120.200 0.178 0.000 2.103 209 E HA 0.115 4.468 4.350 0.006 0.000 0.254 209 E C -1.515 175.334 176.600 0.415 0.000 0.940 209 E CA -0.358 56.167 56.400 0.208 0.000 0.771 209 E CB 0.597 30.378 29.700 0.135 0.000 1.153 209 E HN 0.471 nan 8.360 nan 0.000 0.428 210 W N 3.144 124.438 121.300 -0.009 0.000 2.278 210 W HA 0.347 5.011 4.660 0.006 0.000 0.317 210 W C 0.148 176.679 176.519 0.019 0.000 1.030 210 W CA -0.824 56.522 57.345 0.001 0.000 1.334 210 W CB 0.710 30.150 29.460 -0.033 0.000 1.215 210 W HN 0.175 nan 8.180 nan 0.000 0.405 211 R N 2.377 122.991 120.500 0.190 0.000 2.686 211 R HA 0.317 4.661 4.340 0.006 0.000 0.286 211 R C -1.238 175.172 176.300 0.182 0.000 0.969 211 R CA -1.328 54.868 56.100 0.160 0.000 0.898 211 R CB 2.462 32.824 30.300 0.103 0.000 1.183 211 R HN 0.224 nan 8.270 nan 0.000 0.456 212 Y N 1.858 122.200 120.300 0.071 0.000 2.393 212 Y HA 0.189 4.742 4.550 0.005 0.000 0.338 212 Y C -0.559 175.372 175.900 0.052 0.000 1.029 212 Y CA -0.823 57.321 58.100 0.072 0.000 1.239 212 Y CB 0.872 39.384 38.460 0.085 0.000 1.170 212 Y HN 0.512 nan 8.280 nan 0.000 0.515 213 E N 8.882 128.966 120.200 -0.194 0.000 2.183 213 E HA 0.423 4.777 4.350 0.006 0.000 0.250 213 E C -2.876 173.476 176.600 -0.413 0.000 0.901 213 E CA -2.968 53.246 56.400 -0.309 0.000 0.741 213 E CB 0.793 30.435 29.700 -0.096 0.000 1.182 213 E HN 0.364 nan 8.360 nan 0.000 0.425 214 P HA 0.037 nan 4.420 nan 0.000 0.260 214 P C -0.339 176.891 177.300 -0.118 0.000 1.207 214 P CA 0.367 63.257 63.100 -0.348 0.000 0.780 214 P CB 0.917 32.434 31.700 -0.305 0.000 0.789 215 S N 1.638 117.323 115.700 -0.024 0.000 2.666 215 S HA 0.469 4.943 4.470 0.006 0.000 0.239 215 S C 0.751 175.347 174.600 -0.006 0.000 1.031 215 S CA 0.305 58.495 58.200 -0.017 0.000 1.015 215 S CB 0.228 63.424 63.200 -0.006 0.000 0.981 215 S HN 0.787 nan 8.310 nan 0.000 0.547 216 G N 1.562 110.367 108.800 0.008 0.000 2.500 216 G HA2 -0.091 3.873 3.960 0.006 0.000 0.209 216 G HA3 -0.091 3.873 3.960 0.006 0.000 0.209 216 G C -1.140 173.757 174.900 -0.004 0.000 1.283 216 G CA -0.942 44.161 45.100 0.004 0.000 0.960 216 G HN 0.239 nan 8.290 nan 0.000 0.528 217 L N 0.750 121.961 121.223 -0.020 0.000 2.410 217 L HA 0.416 4.760 4.340 0.006 0.000 0.273 217 L C 2.022 178.855 176.870 -0.062 0.000 1.152 217 L CA 0.683 55.498 54.840 -0.042 0.000 0.855 217 L CB 1.221 43.253 42.059 -0.046 0.000 1.129 217 L HN 0.719 nan 8.230 nan 0.000 0.463 218 V N 5.180 125.052 119.914 -0.069 0.000 2.252 218 V HA -0.328 3.796 4.120 0.006 0.000 0.249 218 V C 2.171 178.207 176.094 -0.096 0.000 1.056 218 V CA 1.888 64.141 62.300 -0.079 0.000 1.022 218 V CB -0.461 31.306 31.823 -0.093 0.000 0.641 218 V HN 0.799 nan 8.190 nan 0.000 0.445 219 M N -0.850 118.684 119.600 -0.109 0.000 2.394 219 M HA -0.136 4.348 4.480 0.006 0.000 0.264 219 M C 2.113 178.330 176.300 -0.138 0.000 1.073 219 M CA 1.389 56.619 55.300 -0.115 0.000 1.111 219 M CB -1.091 31.431 32.600 -0.131 0.000 1.401 219 M HN 0.531 nan 8.290 nan 0.000 0.448 220 Q N 0.468 120.182 119.800 -0.143 0.000 2.083 220 Q HA -0.113 4.231 4.340 0.006 0.000 0.198 220 Q C 2.062 177.883 176.000 -0.297 0.000 0.969 220 Q CA 1.048 56.718 55.803 -0.222 0.000 0.838 220 Q CB 0.048 28.709 28.738 -0.128 0.000 0.900 220 Q HN 0.438 nan 8.270 nan 0.000 0.436 221 L N 0.325 121.435 121.223 -0.189 0.000 2.013 221 L HA -0.257 4.087 4.340 0.006 0.000 0.212 221 L C 2.363 179.127 176.870 -0.176 0.000 1.073 221 L CA 0.824 55.566 54.840 -0.165 0.000 0.753 221 L CB -0.508 41.494 42.059 -0.095 0.000 0.890 221 L HN 0.294 nan 8.230 nan 0.000 0.432 222 L N -0.755 120.379 121.223 -0.149 0.000 2.046 222 L HA -0.184 4.160 4.340 0.006 0.000 0.208 222 L C 2.589 179.353 176.870 -0.177 0.000 1.077 222 L CA 1.939 56.704 54.840 -0.125 0.000 0.747 222 L CB -1.261 40.747 42.059 -0.086 0.000 0.896 222 L HN 0.235 nan 8.230 nan 0.000 0.432 223 T N -1.354 113.047 114.554 -0.256 0.000 2.770 223 T HA -0.171 4.183 4.350 0.006 0.000 0.263 223 T C 1.860 176.269 174.700 -0.485 0.000 1.039 223 T CA 1.147 63.044 62.100 -0.339 0.000 1.142 223 T CB -0.069 68.582 68.868 -0.362 0.000 0.868 223 T HN 0.391 nan 8.240 nan 0.000 0.435 224 Q N 0.463 119.900 119.800 -0.606 0.000 2.079 224 Q HA -0.134 4.210 4.340 0.006 0.000 0.200 224 Q C 2.416 178.232 176.000 -0.306 0.000 0.974 224 Q CA 1.313 56.786 55.803 -0.550 0.000 0.840 224 Q CB -0.169 28.238 28.738 -0.552 0.000 0.898 224 Q HN 0.389 nan 8.270 nan 0.000 0.430 225 E N 0.998 121.059 120.200 -0.232 0.000 2.110 225 E HA -0.156 4.198 4.350 0.006 0.000 0.193 225 E C 1.774 178.291 176.600 -0.138 0.000 0.988 225 E CA 1.345 57.658 56.400 -0.146 0.000 0.804 225 E CB -0.221 29.421 29.700 -0.095 0.000 0.745 225 E HN 0.339 nan 8.360 nan 0.000 0.458 226 A N 0.513 123.240 122.820 -0.154 0.000 1.933 226 A HA -0.123 4.201 4.320 0.006 0.000 0.218 226 A C 2.125 179.600 177.584 -0.181 0.000 1.175 226 A CA 1.372 53.332 52.037 -0.127 0.000 0.628 226 A CB -0.706 18.226 19.000 -0.113 0.000 0.814 226 A HN 0.352 nan 8.150 nan 0.000 0.444 227 L N -0.630 120.439 121.223 -0.257 0.000 2.633 227 L HA -0.055 4.289 4.340 0.006 0.000 0.235 227 L C 1.984 178.743 176.870 -0.184 0.000 1.163 227 L CA 1.019 55.694 54.840 -0.274 0.000 0.859 227 L CB -0.618 41.221 42.059 -0.366 0.000 0.973 227 L HN 0.282 nan 8.230 nan 0.000 0.451 228 T N -1.234 113.217 114.554 -0.171 0.000 3.057 228 T HA 0.040 4.394 4.350 0.006 0.000 0.254 228 T C 1.031 175.612 174.700 -0.198 0.000 1.094 228 T CA 0.392 62.404 62.100 -0.147 0.000 1.088 228 T CB 0.182 68.979 68.868 -0.119 0.000 0.934 228 T HN 0.462 nan 8.240 nan 0.000 0.497 229 S N 1.148 116.681 115.700 -0.278 0.000 2.739 229 S HA 0.513 4.987 4.470 0.006 0.000 0.306 229 S C 0.129 174.485 174.600 -0.407 0.000 1.115 229 S CA -0.978 56.912 58.200 -0.518 0.000 0.985 229 S CB 1.583 64.226 63.200 -0.928 0.000 1.133 229 S HN 0.333 nan 8.310 nan 0.000 0.541 230 K N 0.034 120.139 120.400 -0.492 0.000 2.646 230 K HA 0.280 4.604 4.320 0.006 0.000 0.206 230 K C -1.104 175.437 176.600 -0.099 0.000 1.069 230 K CA -0.493 55.664 56.287 -0.216 0.000 1.067 230 K CB -0.391 32.038 32.500 -0.117 0.000 0.807 230 K HN 0.580 nan 8.250 nan 0.000 0.482 231 F N 2.191 122.153 119.950 0.019 0.000 2.578 231 F HA 0.113 4.644 4.527 0.006 0.000 0.376 231 F C 0.611 176.431 175.800 0.034 0.000 1.085 231 F CA -0.440 57.576 58.000 0.026 0.000 1.260 231 F CB 0.290 39.302 39.000 0.021 0.000 1.095 231 F HN 0.196 nan 8.300 nan 0.000 0.573 232 N N 3.388 122.229 118.700 0.235 0.000 2.542 232 N HA 0.198 4.942 4.740 0.006 0.000 0.288 232 N C -0.230 175.367 175.510 0.145 0.000 1.115 232 N CA -0.466 52.679 53.050 0.158 0.000 0.924 232 N CB 1.394 39.956 38.487 0.125 0.000 1.526 232 N HN 0.338 nan 8.380 nan 0.000 0.515 233 L N 2.464 123.761 121.223 0.124 0.000 2.465 233 L HA 0.203 4.546 4.340 0.006 0.000 0.224 233 L C 0.889 177.883 176.870 0.206 0.000 1.145 233 L CA 0.778 55.703 54.840 0.142 0.000 0.834 233 L CB -0.383 41.724 42.059 0.078 0.000 0.944 233 L HN 0.583 nan 8.230 nan 0.000 0.451 234 L N 1.186 122.500 121.223 0.152 0.000 2.382 234 L HA 0.146 4.490 4.340 0.006 0.000 0.259 234 L C 0.183 177.164 176.870 0.185 0.000 1.291 234 L CA -0.115 54.825 54.840 0.166 0.000 1.176 234 L CB -1.330 40.802 42.059 0.121 0.000 1.373 234 L HN 0.266 nan 8.230 nan 0.000 0.426 235 T N -2.430 112.278 114.554 0.257 0.000 2.883 235 T HA 0.725 5.079 4.350 0.006 0.000 0.301 235 T C 0.661 175.522 174.700 0.268 0.000 1.158 235 T CA -0.092 62.147 62.100 0.232 0.000 1.007 235 T CB 2.360 71.362 68.868 0.224 0.000 1.186 235 T HN 0.511 nan 8.240 nan 0.000 0.499 236 G N 2.272 111.183 108.800 0.185 0.000 2.793 236 G HA2 -0.398 3.565 3.960 0.006 0.000 0.334 236 G HA3 -0.398 3.565 3.960 0.006 0.000 0.334 236 G C 1.366 176.317 174.900 0.085 0.000 1.186 236 G CA 1.859 47.054 45.100 0.158 0.000 0.960 236 G HN 2.065 nan 8.290 nan 0.000 0.562 237 S N -0.177 115.568 115.700 0.076 0.000 2.562 237 S HA 0.395 4.869 4.470 0.006 0.000 0.221 237 S C 1.342 175.678 174.600 -0.439 0.000 0.975 237 S CA 1.414 59.527 58.200 -0.144 0.000 0.918 237 S CB 0.019 63.138 63.200 -0.135 0.000 0.772 237 S HN 0.519 nan 8.310 nan 0.000 0.531 238 F N 1.640 121.489 119.950 -0.168 0.000 2.791 238 F HA 0.483 5.014 4.527 0.006 0.000 0.308 238 F C 0.831 176.599 175.800 -0.054 0.000 1.138 238 F CA -0.941 56.965 58.000 -0.156 0.000 1.294 238 F CB 0.257 39.087 39.000 -0.283 0.000 0.975 238 F HN 0.038 nan 8.300 nan 0.000 0.512 239 K N 0.000 120.440 120.400 0.066 0.000 2.780 239 K HA 0.000 4.324 4.320 0.006 0.000 0.191 239 K CA 0.000 56.327 56.287 0.066 0.000 0.838 239 K CB 0.000 32.530 32.500 0.051 0.000 1.064 239 K HN 0.000 nan 8.250 nan 0.000 0.543