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 2c3q_1_B DATA FIRST_RESID 2 DATA SEQUENCE GLELYLDLLS QPCRAVYIFA KKNDIPFELR IVDLIKGQHL SDAFAQVNPL DATA SEQUENCE KKVPALKDGD FTLTESVAIL LYLTRKYKVP DYWYPQDLQA RARVDEYLAW DATA SEQUENCE QHTTLRRSCL RALWHKVMFP VFLGEPVSPQ TLAATLAELD VTLQLLEDKF DATA SEQUENCE LQNKAFLTGP HISLADLVAI TELMHPVGAG CQVFEGRPKL ATWRQRVEAA DATA SEQUENCE VGEDLFQEAH EVILKAKDFP PADPTIKQKL MPRVLAMIR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 2 G C 0.000 174.993 174.900 0.155 0.000 0.946 2 G CA 0.000 45.169 45.100 0.115 0.000 0.502 3 L N 0.786 122.117 121.223 0.181 0.000 2.265 3 L HA 0.745 5.086 4.340 0.003 0.000 0.288 3 L C -0.217 176.770 176.870 0.194 0.000 1.058 3 L CA -0.238 54.736 54.840 0.224 0.000 0.809 3 L CB 0.719 42.949 42.059 0.285 0.000 1.179 3 L HN 0.289 nan 8.230 nan 0.000 0.429 4 E N 5.819 126.119 120.200 0.167 0.000 2.234 4 E HA 0.491 4.843 4.350 0.003 0.000 0.266 4 E C -1.385 175.240 176.600 0.042 0.000 0.877 4 E CA -0.587 55.852 56.400 0.065 0.000 0.758 4 E CB 2.129 31.805 29.700 -0.041 0.000 1.170 4 E HN 0.522 nan 8.360 nan 0.000 0.415 5 L N 3.563 124.777 121.223 -0.015 0.000 2.319 5 L HA 0.409 4.751 4.340 0.003 0.000 0.281 5 L C -1.134 175.693 176.870 -0.072 0.000 1.005 5 L CA -0.926 53.905 54.840 -0.016 0.000 0.828 5 L CB 0.553 42.493 42.059 -0.200 0.000 1.227 5 L HN 0.524 nan 8.230 nan 0.000 0.415 6 Y N 4.849 125.216 120.300 0.112 0.000 2.477 6 Y HA 0.545 5.097 4.550 0.003 0.000 0.349 6 Y C 0.057 175.994 175.900 0.062 0.000 0.977 6 Y CA -0.234 57.948 58.100 0.137 0.000 1.214 6 Y CB 0.537 39.177 38.460 0.299 0.000 1.124 6 Y HN 0.367 nan 8.280 nan 0.000 0.521 7 L N 2.759 124.043 121.223 0.101 0.000 2.376 7 L HA 0.583 4.924 4.340 0.003 0.000 0.258 7 L C -1.110 175.736 176.870 -0.041 0.000 1.013 7 L CA -1.018 53.839 54.840 0.027 0.000 0.822 7 L CB 2.582 44.667 42.059 0.043 0.000 1.388 7 L HN 0.337 nan 8.230 nan 0.000 0.413 8 D N 1.356 121.709 120.400 -0.079 0.000 2.686 8 D HA 0.300 4.942 4.640 0.003 0.000 0.249 8 D C 0.343 176.571 176.300 -0.120 0.000 1.260 8 D CA -0.416 53.518 54.000 -0.109 0.000 0.910 8 D CB 2.166 42.890 40.800 -0.127 0.000 1.323 8 D HN 0.446 nan 8.370 nan 0.000 0.561 9 L N 3.324 124.447 121.223 -0.167 0.000 2.633 9 L HA -0.098 4.244 4.340 0.003 0.000 0.235 9 L C 2.121 178.913 176.870 -0.130 0.000 1.163 9 L CA 0.211 54.922 54.840 -0.214 0.000 0.859 9 L CB -0.165 41.697 42.059 -0.328 0.000 0.973 9 L HN 0.411 nan 8.230 nan 0.000 0.451 10 L N -0.182 121.002 121.223 -0.065 0.000 2.093 10 L HA -0.054 4.287 4.340 0.003 0.000 0.208 10 L C 1.670 178.604 176.870 0.105 0.000 1.085 10 L CA 0.980 55.824 54.840 0.008 0.000 0.755 10 L CB -0.205 41.858 42.059 0.008 0.000 0.904 10 L HN 0.290 nan 8.230 nan 0.000 0.435 11 S N -1.284 114.446 115.700 0.050 0.000 2.537 11 S HA 0.176 4.647 4.470 0.003 0.000 0.275 11 S C 0.869 175.462 174.600 -0.013 0.000 1.272 11 S CA -0.336 57.910 58.200 0.076 0.000 1.050 11 S CB 1.183 64.380 63.200 -0.004 0.000 0.961 11 S HN 0.509 nan 8.310 nan 0.000 0.496 12 Q N 2.809 122.516 119.800 -0.156 0.000 2.045 12 Q HA -0.087 4.254 4.340 0.003 0.000 0.206 12 Q C -0.759 175.191 176.000 -0.085 0.000 0.991 12 Q CA 1.439 57.126 55.803 -0.192 0.000 0.851 12 Q CB -1.753 26.770 28.738 -0.358 0.000 0.911 12 Q HN 0.655 nan 8.270 nan 0.000 0.418 13 P HA -0.086 nan 4.420 nan 0.000 0.218 13 P C 0.856 178.138 177.300 -0.029 0.000 1.149 13 P CA 1.061 64.136 63.100 -0.042 0.000 0.817 13 P CB -0.114 31.564 31.700 -0.037 0.000 0.785 14 C N -0.041 119.238 119.300 -0.036 0.000 2.440 14 C HA 0.001 4.462 4.460 0.003 0.000 0.278 14 C C 2.935 177.914 174.990 -0.018 0.000 1.295 14 C CA 0.528 59.529 59.018 -0.027 0.000 1.738 14 C CB -1.513 26.200 27.740 -0.046 0.000 1.987 14 C HN 0.259 nan 8.230 nan 0.000 0.492 15 R N 1.143 121.606 120.500 -0.062 0.000 2.081 15 R HA -0.105 4.236 4.340 0.003 0.000 0.235 15 R C 2.425 178.741 176.300 0.027 0.000 1.131 15 R CA 1.595 57.642 56.100 -0.088 0.000 0.960 15 R CB -0.537 29.617 30.300 -0.245 0.000 0.856 15 R HN 0.550 nan 8.270 nan 0.000 0.436 16 A N 0.778 123.619 122.820 0.036 0.000 1.883 16 A HA -0.135 4.186 4.320 0.003 0.000 0.217 16 A C 2.376 179.990 177.584 0.050 0.000 1.186 16 A CA 1.562 53.639 52.037 0.068 0.000 0.624 16 A CB -0.601 18.426 19.000 0.046 0.000 0.822 16 A HN 0.124 nan 8.150 nan 0.000 0.444 17 V N -1.583 118.339 119.914 0.014 0.000 2.358 17 V HA -0.257 3.864 4.120 0.003 0.000 0.246 17 V C 2.323 178.412 176.094 -0.008 0.000 1.047 17 V CA 2.049 64.338 62.300 -0.018 0.000 1.035 17 V CB -0.989 30.803 31.823 -0.051 0.000 0.658 17 V HN 0.701 nan 8.190 nan 0.000 0.452 18 Y N 0.561 120.804 120.300 -0.095 0.000 2.114 18 Y HA -0.224 4.328 4.550 0.002 0.000 0.284 18 Y C 2.286 178.176 175.900 -0.017 0.000 1.143 18 Y CA 1.859 59.912 58.100 -0.079 0.000 1.135 18 Y CB -0.209 38.225 38.460 -0.044 0.000 0.980 18 Y HN 0.154 nan 8.280 nan 0.000 0.499 19 I N -0.903 119.748 120.570 0.136 0.000 2.208 19 I HA -0.321 3.851 4.170 0.003 0.000 0.245 19 I C 2.221 178.332 176.117 -0.010 0.000 1.097 19 I CA 1.613 62.966 61.300 0.089 0.000 1.363 19 I CB -0.516 37.606 38.000 0.204 0.000 1.051 19 I HN 0.268 nan 8.210 nan 0.000 0.413 20 F N 1.657 121.499 119.950 -0.179 0.000 2.075 20 F HA -0.234 4.295 4.527 0.003 0.000 0.297 20 F C 2.486 178.093 175.800 -0.322 0.000 1.113 20 F CA 1.619 59.409 58.000 -0.350 0.000 1.218 20 F CB -0.377 38.366 39.000 -0.429 0.000 0.984 20 F HN -0.004 nan 8.300 nan 0.000 0.472 21 A N 0.425 123.085 122.820 -0.267 0.000 1.902 21 A HA -0.153 4.168 4.320 0.003 0.000 0.217 21 A C 2.265 179.696 177.584 -0.256 0.000 1.181 21 A CA 1.561 53.390 52.037 -0.347 0.000 0.623 21 A CB -0.564 18.143 19.000 -0.488 0.000 0.818 21 A HN 0.309 nan 8.150 nan 0.000 0.443 22 K N -0.105 120.159 120.400 -0.226 0.000 2.057 22 K HA -0.126 4.195 4.320 0.003 0.000 0.206 22 K C 2.015 178.525 176.600 -0.149 0.000 1.050 22 K CA 1.644 57.824 56.287 -0.179 0.000 0.935 22 K CB -0.335 31.988 32.500 -0.296 0.000 0.715 22 K HN 0.421 nan 8.250 nan 0.000 0.439 23 K N 1.711 122.023 120.400 -0.148 0.000 2.103 23 K HA -0.084 4.238 4.320 0.003 0.000 0.207 23 K C 1.326 177.869 176.600 -0.095 0.000 1.048 23 K CA 1.405 57.657 56.287 -0.059 0.000 0.930 23 K CB -0.084 32.450 32.500 0.057 0.000 0.716 23 K HN 0.076 nan 8.250 nan 0.000 0.444 24 N N 1.094 119.627 118.700 -0.278 0.000 2.322 24 N HA -0.027 4.714 4.740 0.003 0.000 0.194 24 N C -0.803 174.590 175.510 -0.196 0.000 1.126 24 N CA 0.672 53.555 53.050 -0.278 0.000 0.845 24 N CB 0.331 38.456 38.487 -0.602 0.000 0.976 24 N HN 0.211 nan 8.380 nan 0.000 0.475 25 D N 0.675 120.981 120.400 -0.156 0.000 2.772 25 D HA -0.189 4.453 4.640 0.003 0.000 0.233 25 D C -0.087 176.134 176.300 -0.133 0.000 1.143 25 D CA 0.635 54.569 54.000 -0.110 0.000 0.700 25 D CB -1.594 39.167 40.800 -0.064 0.000 1.076 25 D HN 0.422 nan 8.370 nan 0.000 0.430 26 I N 1.093 121.539 120.570 -0.208 0.000 2.396 26 I HA 0.139 4.311 4.170 0.003 0.000 0.289 26 I C -1.815 174.240 176.117 -0.103 0.000 1.056 26 I CA -1.519 59.579 61.300 -0.336 0.000 1.365 26 I CB 0.560 38.193 38.000 -0.612 0.000 1.407 26 I HN -0.286 nan 8.210 nan 0.000 0.509 27 P HA 0.291 nan 4.420 nan 0.000 0.282 27 P C -1.034 176.332 177.300 0.110 0.000 1.262 27 P CA -0.053 63.038 63.100 -0.015 0.000 0.773 27 P CB 0.358 32.058 31.700 0.001 0.000 0.879 28 F N -0.941 118.957 119.950 -0.087 0.000 2.668 28 F HA 0.547 5.076 4.527 0.003 0.000 0.309 28 F C -0.838 174.932 175.800 -0.050 0.000 1.117 28 F CA -1.422 56.545 58.000 -0.055 0.000 0.951 28 F CB 1.559 40.517 39.000 -0.069 0.000 1.323 28 F HN 0.165 nan 8.300 nan 0.000 0.451 29 E N 2.307 122.540 120.200 0.055 0.000 2.259 29 E HA 0.395 4.747 4.350 0.003 0.000 0.281 29 E C -1.709 174.940 176.600 0.083 0.000 1.027 29 E CA -0.917 55.456 56.400 -0.045 0.000 0.838 29 E CB 1.579 31.265 29.700 -0.024 0.000 1.066 29 E HN 0.753 nan 8.360 nan 0.000 0.401 30 L N 5.127 126.341 121.223 -0.014 0.000 2.264 30 L HA 0.379 4.720 4.340 0.003 0.000 0.289 30 L C -0.803 176.060 176.870 -0.013 0.000 1.044 30 L CA -0.313 54.602 54.840 0.124 0.000 0.807 30 L CB 0.917 43.070 42.059 0.156 0.000 1.192 30 L HN 0.402 nan 8.230 nan 0.000 0.425 31 R N 5.569 126.011 120.500 -0.096 0.000 2.288 31 R HA 0.543 4.885 4.340 0.003 0.000 0.326 31 R C -1.270 175.015 176.300 -0.025 0.000 0.959 31 R CA -0.399 55.630 56.100 -0.119 0.000 0.834 31 R CB 0.304 30.417 30.300 -0.313 0.000 1.157 31 R HN 0.725 nan 8.270 nan 0.000 0.470 32 I N 4.879 125.447 120.570 -0.004 0.000 2.416 32 I HA 0.190 4.361 4.170 0.003 0.000 0.288 32 I C -0.307 175.801 176.117 -0.014 0.000 1.051 32 I CA -0.741 60.551 61.300 -0.014 0.000 1.375 32 I CB 1.477 39.459 38.000 -0.029 0.000 1.407 32 I HN 0.268 nan 8.210 nan 0.000 0.516 33 V N 5.468 125.351 119.914 -0.053 0.000 2.277 33 V HA 0.116 4.238 4.120 0.003 0.000 0.269 33 V C 0.048 176.070 176.094 -0.121 0.000 1.036 33 V CA -0.586 61.641 62.300 -0.122 0.000 0.821 33 V CB 1.026 32.650 31.823 -0.331 0.000 1.052 33 V HN 0.613 nan 8.190 nan 0.000 0.462 34 D N 4.237 124.591 120.400 -0.077 0.000 2.367 34 D HA 0.156 4.798 4.640 0.003 0.000 0.255 34 D C 1.097 177.370 176.300 -0.045 0.000 1.300 34 D CA 0.196 54.149 54.000 -0.077 0.000 0.959 34 D CB 1.012 41.774 40.800 -0.062 0.000 1.064 34 D HN 0.438 nan 8.370 nan 0.000 0.509 35 L N 4.162 125.334 121.223 -0.086 0.000 2.083 35 L HA -0.172 4.170 4.340 0.003 0.000 0.209 35 L C 2.398 179.272 176.870 0.007 0.000 1.083 35 L CA 0.890 55.703 54.840 -0.044 0.000 0.752 35 L CB -0.470 41.456 42.059 -0.222 0.000 0.899 35 L HN 0.568 nan 8.230 nan 0.000 0.433 36 I N -2.699 117.764 120.570 -0.177 0.000 2.614 36 I HA -0.195 3.977 4.170 0.003 0.000 0.258 36 I C 1.918 178.075 176.117 0.068 0.000 1.189 36 I CA 1.388 62.566 61.300 -0.204 0.000 1.462 36 I CB -0.332 37.235 38.000 -0.722 0.000 1.092 36 I HN 0.125 nan 8.210 nan 0.000 0.442 37 K N 1.455 121.862 120.400 0.012 0.000 2.404 37 K HA 0.233 4.554 4.320 0.003 0.000 0.194 37 K C 1.181 177.802 176.600 0.035 0.000 1.023 37 K CA 0.559 56.863 56.287 0.029 0.000 1.094 37 K CB 0.322 32.818 32.500 -0.006 0.000 0.841 37 K HN 0.593 nan 8.250 nan 0.000 0.523 38 G N 2.214 111.056 108.800 0.070 0.000 2.198 38 G HA2 -0.331 3.631 3.960 0.003 0.000 0.260 38 G HA3 -0.331 3.631 3.960 0.003 0.000 0.260 38 G C 0.554 175.374 174.900 -0.134 0.000 1.025 38 G CA 0.446 45.524 45.100 -0.037 0.000 0.769 38 G HN 0.409 nan 8.290 nan 0.000 0.507 39 Q N -0.768 119.021 119.800 -0.018 0.000 2.226 39 Q HA -0.121 4.221 4.340 0.003 0.000 0.204 39 Q C 2.312 178.273 176.000 -0.065 0.000 0.975 39 Q CA 1.406 57.189 55.803 -0.033 0.000 0.866 39 Q CB -0.187 28.539 28.738 -0.020 0.000 0.915 39 Q HN 1.000 nan 8.270 nan 0.000 0.440 40 H N -0.576 118.388 119.070 -0.176 0.000 2.524 40 H HA -0.016 4.542 4.556 0.002 0.000 0.282 40 H C 1.408 176.793 175.328 0.094 0.000 1.016 40 H CA 0.659 56.562 56.048 -0.242 0.000 1.270 40 H CB -0.150 29.414 29.762 -0.329 0.000 1.394 40 H HN 0.254 nan 8.280 nan 0.000 0.568 41 L N 2.027 123.009 121.223 -0.403 0.000 2.592 41 L HA 0.095 4.436 4.340 0.003 0.000 0.227 41 L C 0.848 177.679 176.870 -0.066 0.000 1.127 41 L CA -0.103 54.597 54.840 -0.233 0.000 0.884 41 L CB 0.045 41.902 42.059 -0.336 0.000 1.065 41 L HN 0.165 nan 8.230 nan 0.000 0.457 42 S N -1.693 114.005 115.700 -0.005 0.000 2.603 42 S HA 0.075 4.547 4.470 0.003 0.000 0.268 42 S C 0.728 175.357 174.600 0.049 0.000 1.317 42 S CA -0.714 57.502 58.200 0.027 0.000 1.012 42 S CB 1.293 64.522 63.200 0.047 0.000 0.926 42 S HN 0.068 nan 8.310 nan 0.000 0.539 43 D N 1.634 122.048 120.400 0.022 0.000 2.144 43 D HA -0.045 4.596 4.640 0.003 0.000 0.199 43 D C 2.196 178.501 176.300 0.007 0.000 0.984 43 D CA 1.749 55.752 54.000 0.006 0.000 0.834 43 D CB -0.858 39.941 40.800 -0.003 0.000 0.955 43 D HN 0.718 nan 8.370 nan 0.000 0.465 44 A N 0.239 123.081 122.820 0.037 0.000 1.902 44 A HA -0.174 4.148 4.320 0.003 0.000 0.217 44 A C 2.055 179.673 177.584 0.057 0.000 1.181 44 A CA 0.982 53.046 52.037 0.046 0.000 0.623 44 A CB -0.847 18.198 19.000 0.075 0.000 0.818 44 A HN 0.250 nan 8.150 nan 0.000 0.443 45 F N 0.662 120.595 119.950 -0.030 0.000 2.234 45 F HA 0.165 4.693 4.527 0.002 0.000 0.296 45 F C 2.431 178.178 175.800 -0.088 0.000 1.089 45 F CA 0.636 58.603 58.000 -0.055 0.000 1.343 45 F CB -0.375 38.620 39.000 -0.009 0.000 1.040 45 F HN 0.228 nan 8.300 nan 0.000 0.498 46 A N -0.027 122.727 122.820 -0.110 0.000 2.024 46 A HA -0.204 4.118 4.320 0.003 0.000 0.220 46 A C 2.110 179.544 177.584 -0.250 0.000 1.164 46 A CA 1.538 53.468 52.037 -0.178 0.000 0.643 46 A CB -0.584 18.379 19.000 -0.062 0.000 0.806 46 A HN 0.461 nan 8.150 nan 0.000 0.451 47 Q N -0.409 119.256 119.800 -0.225 0.000 2.119 47 Q HA -0.075 4.267 4.340 0.003 0.000 0.201 47 Q C 2.339 178.154 176.000 -0.309 0.000 0.972 47 Q CA 1.561 57.239 55.803 -0.207 0.000 0.847 47 Q CB -0.692 27.967 28.738 -0.130 0.000 0.903 47 Q HN 0.527 nan 8.270 nan 0.000 0.433 48 V N 1.354 120.973 119.914 -0.491 0.000 2.239 48 V HA -0.111 4.011 4.120 0.003 0.000 0.242 48 V C 1.010 176.702 176.094 -0.672 0.000 1.038 48 V CA 1.357 63.264 62.300 -0.656 0.000 1.002 48 V CB -0.304 30.911 31.823 -1.013 0.000 0.641 48 V HN 0.291 nan 8.190 nan 0.000 0.449 49 N N 0.013 118.156 118.700 -0.929 0.000 2.524 49 N HA 0.304 5.046 4.740 0.003 0.000 0.261 49 N C -2.288 172.969 175.510 -0.422 0.000 0.998 49 N CA -2.179 50.500 53.050 -0.618 0.000 0.915 49 N CB 2.027 40.190 38.487 -0.540 0.000 1.187 49 N HN -0.046 nan 8.380 nan 0.000 0.507 50 P HA -0.038 nan 4.420 nan 0.000 0.221 50 P C 1.007 178.256 177.300 -0.086 0.000 1.145 50 P CA 0.939 63.947 63.100 -0.153 0.000 0.795 50 P CB 0.336 31.960 31.700 -0.127 0.000 0.775 51 L N -1.156 120.022 121.223 -0.076 0.000 2.552 51 L HA 0.035 4.376 4.340 0.003 0.000 0.227 51 L C 0.663 177.567 176.870 0.057 0.000 1.146 51 L CA 0.419 55.248 54.840 -0.018 0.000 0.858 51 L CB -0.826 41.217 42.059 -0.026 0.000 0.969 51 L HN -0.033 nan 8.230 nan 0.000 0.451 52 K N 0.860 121.326 120.400 0.111 0.000 3.096 52 K HA -0.184 4.138 4.320 0.003 0.000 0.266 52 K C -0.389 176.445 176.600 0.391 0.000 1.043 52 K CA 0.829 57.311 56.287 0.326 0.000 0.758 52 K CB -1.208 31.421 32.500 0.215 0.000 1.260 52 K HN 0.375 nan 8.250 nan 0.000 0.481 53 K N -0.126 120.490 120.400 0.360 0.000 2.443 53 K HA 0.598 4.919 4.320 0.003 0.000 0.251 53 K C -0.356 176.376 176.600 0.221 0.000 0.972 53 K CA -0.935 55.459 56.287 0.179 0.000 0.833 53 K CB 2.507 35.050 32.500 0.071 0.000 1.317 53 K HN 0.047 nan 8.250 nan 0.000 0.441 54 V N -1.251 118.689 119.914 0.044 0.000 2.864 54 V HA 0.653 4.774 4.120 0.003 0.000 0.314 54 V C -2.562 173.542 176.094 0.016 0.000 1.073 54 V CA -2.318 60.011 62.300 0.049 0.000 0.956 54 V CB 1.311 33.096 31.823 -0.064 0.000 1.023 54 V HN 0.653 nan 8.190 nan 0.000 0.435 55 P HA 0.619 nan 4.420 nan 0.000 0.277 55 P C -0.720 176.642 177.300 0.103 0.000 1.240 55 P CA -0.105 63.037 63.100 0.071 0.000 0.798 55 P CB 1.613 33.330 31.700 0.028 0.000 0.979 56 A N 2.690 125.621 122.820 0.184 0.000 2.414 56 A HA 0.671 4.992 4.320 0.003 0.000 0.306 56 A C -1.320 176.390 177.584 0.209 0.000 1.054 56 A CA -0.848 51.264 52.037 0.124 0.000 0.724 56 A CB 1.177 20.207 19.000 0.050 0.000 1.267 56 A HN 0.621 nan 8.150 nan 0.000 0.418 57 L N 1.502 122.763 121.223 0.063 0.000 2.346 57 L HA 0.693 5.035 4.340 0.003 0.000 0.276 57 L C -0.721 176.165 176.870 0.027 0.000 1.006 57 L CA -0.473 54.417 54.840 0.082 0.000 0.817 57 L CB 1.575 43.631 42.059 -0.005 0.000 1.272 57 L HN 0.702 nan 8.230 nan 0.000 0.421 58 K N 3.407 123.911 120.400 0.174 0.000 2.426 58 K HA 0.355 4.677 4.320 0.003 0.000 0.254 58 K C -1.741 174.969 176.600 0.183 0.000 0.936 58 K CA -0.672 55.694 56.287 0.131 0.000 0.801 58 K CB 1.847 34.477 32.500 0.216 0.000 1.139 58 K HN 0.466 nan 8.250 nan 0.000 0.424 59 D N 2.280 122.804 120.400 0.205 0.000 2.389 59 D HA 0.360 5.002 4.640 0.003 0.000 0.256 59 D C 0.540 176.990 176.300 0.251 0.000 1.239 59 D CA 0.603 54.773 54.000 0.283 0.000 0.925 59 D CB 0.911 41.974 40.800 0.438 0.000 1.145 59 D HN 0.724 nan 8.370 nan 0.000 0.542 60 G N 4.112 113.021 108.800 0.181 0.000 2.543 60 G HA2 -0.310 3.652 3.960 0.003 0.000 0.286 60 G HA3 -0.310 3.652 3.960 0.003 0.000 0.286 60 G C 0.551 175.527 174.900 0.127 0.000 1.153 60 G CA 0.370 45.553 45.100 0.140 0.000 0.968 60 G HN 0.524 nan 8.290 nan 0.000 0.544 61 D N 0.421 120.897 120.400 0.128 0.000 2.349 61 D HA 0.230 4.872 4.640 0.003 0.000 0.214 61 D C 0.479 176.854 176.300 0.125 0.000 1.063 61 D CA 0.030 54.089 54.000 0.098 0.000 0.847 61 D CB 0.282 41.127 40.800 0.074 0.000 0.933 61 D HN 0.173 nan 8.370 nan 0.000 0.513 62 F N 2.295 122.242 119.950 -0.005 0.000 2.420 62 F HA 0.254 4.783 4.527 0.002 0.000 0.352 62 F C -0.052 175.704 175.800 -0.073 0.000 1.108 62 F CA -0.205 57.768 58.000 -0.044 0.000 1.162 62 F CB 0.937 39.910 39.000 -0.045 0.000 1.118 62 F HN -0.384 nan 8.300 nan 0.000 0.510 63 T N 7.938 122.052 114.554 -0.733 0.000 2.807 63 T HA 0.586 4.938 4.350 0.003 0.000 0.279 63 T C -1.366 172.770 174.700 -0.941 0.000 0.993 63 T CA -0.515 61.188 62.100 -0.662 0.000 0.970 63 T CB 1.403 70.042 68.868 -0.382 0.000 0.950 63 T HN 0.546 nan 8.240 nan 0.000 0.441 64 L N 3.605 124.392 121.223 -0.727 0.000 2.408 64 L HA 0.753 5.094 4.340 0.003 0.000 0.268 64 L C 0.193 176.896 176.870 -0.278 0.000 0.986 64 L CA -0.166 54.340 54.840 -0.557 0.000 0.820 64 L CB 2.119 43.836 42.059 -0.570 0.000 1.303 64 L HN 0.857 nan 8.230 nan 0.000 0.411 65 T N 0.386 114.821 114.554 -0.199 0.000 2.938 65 T HA 0.777 5.129 4.350 0.003 0.000 0.285 65 T C -1.002 173.654 174.700 -0.073 0.000 1.028 65 T CA -0.524 61.509 62.100 -0.112 0.000 1.005 65 T CB 1.458 70.266 68.868 -0.099 0.000 1.157 65 T HN 0.657 nan 8.240 nan 0.000 0.550 66 E N -0.029 120.148 120.200 -0.039 0.000 7.504 66 E HA -0.138 4.214 4.350 0.003 0.000 0.337 66 E C 0.912 177.506 176.600 -0.010 0.000 0.701 66 E CA 0.716 57.108 56.400 -0.013 0.000 1.302 66 E CB -1.319 28.374 29.700 -0.011 0.000 0.927 66 E HN 0.965 nan 8.360 nan 0.000 0.263 67 S N 0.766 116.466 115.700 -0.001 0.000 2.382 67 S HA -0.148 4.323 4.470 0.003 0.000 0.228 67 S C 1.780 176.353 174.600 -0.044 0.000 1.027 67 S CA 1.355 59.540 58.200 -0.025 0.000 0.991 67 S CB -0.060 63.125 63.200 -0.025 0.000 0.823 67 S HN 0.331 nan 8.310 nan 0.000 0.469 68 V N 2.697 122.607 119.914 -0.006 0.000 2.295 68 V HA -0.144 3.978 4.120 0.003 0.000 0.246 68 V C 3.160 179.224 176.094 -0.051 0.000 1.049 68 V CA 1.754 64.040 62.300 -0.022 0.000 1.024 68 V CB -1.557 30.307 31.823 0.068 0.000 0.648 68 V HN 0.673 nan 8.190 nan 0.000 0.447 69 A N -0.144 122.667 122.820 -0.015 0.000 1.877 69 A HA -0.172 4.150 4.320 0.003 0.000 0.216 69 A C 2.190 179.782 177.584 0.013 0.000 1.186 69 A CA 1.945 53.981 52.037 -0.002 0.000 0.620 69 A CB -0.560 18.443 19.000 0.005 0.000 0.822 69 A HN 0.500 nan 8.150 nan 0.000 0.443 70 I N -0.360 120.203 120.570 -0.012 0.000 2.179 70 I HA -0.277 3.895 4.170 0.003 0.000 0.242 70 I C 2.390 178.490 176.117 -0.028 0.000 1.088 70 I CA 1.217 62.524 61.300 0.012 0.000 1.357 70 I CB -0.347 37.641 38.000 -0.022 0.000 1.051 70 I HN 0.296 nan 8.210 nan 0.000 0.409 71 L N 0.029 121.147 121.223 -0.175 0.000 2.083 71 L HA -0.226 4.115 4.340 0.003 0.000 0.209 71 L C 2.482 179.093 176.870 -0.431 0.000 1.083 71 L CA 1.333 55.904 54.840 -0.449 0.000 0.752 71 L CB -0.447 41.296 42.059 -0.526 0.000 0.899 71 L HN 0.274 nan 8.230 nan 0.000 0.433 72 L N -1.931 119.140 121.223 -0.254 0.000 2.109 72 L HA -0.226 4.116 4.340 0.003 0.000 0.207 72 L C 2.545 179.379 176.870 -0.059 0.000 1.086 72 L CA 1.066 55.762 54.840 -0.240 0.000 0.760 72 L CB -0.544 41.369 42.059 -0.245 0.000 0.910 72 L HN 0.194 nan 8.230 nan 0.000 0.437 73 Y N 0.705 120.964 120.300 -0.068 0.000 2.145 73 Y HA -0.251 4.301 4.550 0.003 0.000 0.286 73 Y C 2.329 178.277 175.900 0.081 0.000 1.145 73 Y CA 1.578 59.693 58.100 0.026 0.000 1.148 73 Y CB 0.001 38.522 38.460 0.102 0.000 0.981 73 Y HN 0.007 nan 8.280 nan 0.000 0.507 74 L N -1.049 120.272 121.223 0.163 0.000 2.109 74 L HA -0.191 4.150 4.340 0.003 0.000 0.207 74 L C 2.330 179.370 176.870 0.283 0.000 1.086 74 L CA 1.505 56.507 54.840 0.270 0.000 0.760 74 L CB -0.890 41.361 42.059 0.320 0.000 0.910 74 L HN 0.197 nan 8.230 nan 0.000 0.437 75 T N -0.297 114.345 114.554 0.147 0.000 2.684 75 T HA -0.210 4.142 4.350 0.003 0.000 0.267 75 T C 2.074 176.842 174.700 0.113 0.000 1.036 75 T CA 1.537 63.747 62.100 0.183 0.000 1.148 75 T CB -0.126 68.743 68.868 0.001 0.000 0.863 75 T HN 0.307 nan 8.240 nan 0.000 0.436 76 R N 0.571 121.079 120.500 0.012 0.000 2.062 76 R HA 0.113 4.454 4.340 0.003 0.000 0.226 76 R C 2.617 178.844 176.300 -0.121 0.000 1.125 76 R CA 0.945 57.025 56.100 -0.034 0.000 0.966 76 R CB -0.154 30.111 30.300 -0.059 0.000 0.861 76 R HN 0.250 nan 8.270 nan 0.000 0.433 77 K N 0.051 120.295 120.400 -0.260 0.000 2.097 77 K HA -0.143 4.179 4.320 0.003 0.000 0.206 77 K C 0.957 177.290 176.600 -0.446 0.000 1.049 77 K CA 1.442 57.463 56.287 -0.444 0.000 0.933 77 K CB 0.097 32.151 32.500 -0.742 0.000 0.717 77 K HN 0.205 nan 8.250 nan 0.000 0.442 78 Y N 0.932 121.177 120.300 -0.091 0.000 2.457 78 Y HA 0.164 4.715 4.550 0.002 0.000 0.263 78 Y C -0.182 175.698 175.900 -0.032 0.000 1.164 78 Y CA -0.208 57.862 58.100 -0.050 0.000 1.274 78 Y CB 0.632 39.068 38.460 -0.040 0.000 1.097 78 Y HN -0.104 nan 8.280 nan 0.000 0.523 79 K N 0.510 120.947 120.400 0.062 0.000 3.451 79 K HA -0.160 4.161 4.320 0.003 0.000 0.273 79 K C -0.038 176.603 176.600 0.069 0.000 0.944 79 K CA 0.722 57.038 56.287 0.048 0.000 0.734 79 K CB -2.108 30.398 32.500 0.010 0.000 1.437 79 K HN 0.329 nan 8.250 nan 0.000 0.454 80 V N -1.949 118.026 119.914 0.103 0.000 3.319 80 V HA 0.357 4.478 4.120 0.003 0.000 0.303 80 V C -1.375 174.763 176.094 0.073 0.000 1.094 80 V CA -1.384 60.972 62.300 0.094 0.000 1.106 80 V CB -0.099 31.787 31.823 0.106 0.000 1.099 80 V HN 0.162 nan 8.190 nan 0.000 0.476 81 P HA 0.101 nan 4.420 nan 0.000 0.267 81 P C 0.355 177.501 177.300 -0.258 0.000 1.200 81 P CA 0.347 63.313 63.100 -0.223 0.000 0.772 81 P CB 0.301 31.654 31.700 -0.578 0.000 0.855 82 D N 1.486 121.792 120.400 -0.158 0.000 2.149 82 D HA -0.257 4.384 4.640 0.003 0.000 0.194 82 D C 1.547 177.829 176.300 -0.029 0.000 1.001 82 D CA 1.708 55.683 54.000 -0.042 0.000 0.849 82 D CB -0.449 40.352 40.800 0.002 0.000 0.939 82 D HN 0.570 nan 8.370 nan 0.000 0.449 83 Y N -1.815 118.463 120.300 -0.036 0.000 2.315 83 Y HA -0.096 4.455 4.550 0.002 0.000 0.288 83 Y C 2.014 177.895 175.900 -0.031 0.000 1.154 83 Y CA 0.653 58.691 58.100 -0.103 0.000 1.229 83 Y CB -1.534 36.752 38.460 -0.290 0.000 0.980 83 Y HN 0.103 nan 8.280 nan 0.000 0.540 84 W N -0.908 120.426 121.300 0.057 0.000 2.363 84 W HA -0.144 4.517 4.660 0.002 0.000 0.296 84 W C 0.345 177.038 176.519 0.290 0.000 1.212 84 W CA 1.289 58.760 57.345 0.210 0.000 1.260 84 W CB -0.086 29.498 29.460 0.207 0.000 1.131 84 W HN 0.099 nan 8.180 nan 0.000 0.530 85 Y N -0.047 120.421 120.300 0.281 0.000 2.477 85 Y HA 0.317 4.868 4.550 0.002 0.000 0.332 85 Y C -2.693 173.287 175.900 0.132 0.000 1.151 85 Y CA -3.461 54.752 58.100 0.188 0.000 1.349 85 Y CB 0.157 38.712 38.460 0.159 0.000 1.108 85 Y HN -0.329 nan 8.280 nan 0.000 0.567 86 P HA 0.026 nan 4.420 nan 0.000 0.266 86 P C 0.695 177.944 177.300 -0.085 0.000 1.195 86 P CA 0.272 63.372 63.100 0.000 0.000 0.768 86 P CB 0.971 32.685 31.700 0.024 0.000 0.838 87 Q N 1.214 120.995 119.800 -0.030 0.000 2.135 87 Q HA -0.183 4.159 4.340 0.003 0.000 0.204 87 Q C 0.312 176.285 176.000 -0.046 0.000 0.981 87 Q CA 1.309 57.091 55.803 -0.035 0.000 0.856 87 Q CB -0.620 28.116 28.738 -0.003 0.000 0.902 87 Q HN 0.624 nan 8.270 nan 0.000 0.425 88 D N 0.370 120.752 120.400 -0.029 0.000 2.520 88 D HA -0.079 4.563 4.640 0.003 0.000 0.243 88 D C 1.112 177.388 176.300 -0.039 0.000 1.160 88 D CA -0.099 53.889 54.000 -0.020 0.000 0.877 88 D CB 0.487 41.287 40.800 0.000 0.000 1.150 88 D HN -0.114 nan 8.370 nan 0.000 0.494 89 L N 3.803 125.009 121.223 -0.028 0.000 2.010 89 L HA -0.292 4.050 4.340 0.003 0.000 0.219 89 L C 2.087 178.944 176.870 -0.020 0.000 1.077 89 L CA 1.980 56.804 54.840 -0.026 0.000 0.773 89 L CB -0.378 41.676 42.059 -0.008 0.000 0.892 89 L HN 0.661 nan 8.230 nan 0.000 0.436 90 Q N -1.932 117.864 119.800 -0.006 0.000 2.137 90 Q HA -0.045 4.297 4.340 0.003 0.000 0.198 90 Q C 2.253 178.260 176.000 0.013 0.000 0.960 90 Q CA 1.081 56.889 55.803 0.007 0.000 0.847 90 Q CB -0.231 28.514 28.738 0.011 0.000 0.915 90 Q HN 0.655 nan 8.270 nan 0.000 0.448 91 A N 1.364 124.187 122.820 0.005 0.000 1.898 91 A HA -0.207 4.114 4.320 0.003 0.000 0.216 91 A C 2.025 179.606 177.584 -0.004 0.000 1.181 91 A CA 1.438 53.486 52.037 0.019 0.000 0.620 91 A CB -0.465 18.550 19.000 0.026 0.000 0.819 91 A HN 0.200 nan 8.150 nan 0.000 0.442 92 R N -0.388 120.057 120.500 -0.091 0.000 2.091 92 R HA -0.149 4.192 4.340 0.003 0.000 0.238 92 R C 2.289 178.545 176.300 -0.074 0.000 1.136 92 R CA 1.570 57.523 56.100 -0.244 0.000 0.959 92 R CB -0.406 29.665 30.300 -0.381 0.000 0.856 92 R HN 0.459 nan 8.270 nan 0.000 0.437 93 A N 0.832 123.649 122.820 -0.006 0.000 1.902 93 A HA -0.152 4.170 4.320 0.003 0.000 0.217 93 A C 2.120 179.775 177.584 0.117 0.000 1.181 93 A CA 1.365 53.440 52.037 0.064 0.000 0.623 93 A CB -0.429 18.601 19.000 0.051 0.000 0.818 93 A HN 0.345 nan 8.150 nan 0.000 0.443 94 R N -0.623 119.944 120.500 0.113 0.000 2.096 94 R HA -0.095 4.247 4.340 0.003 0.000 0.235 94 R C 2.000 178.438 176.300 0.230 0.000 1.127 94 R CA 1.467 57.668 56.100 0.168 0.000 0.968 94 R CB -0.545 29.838 30.300 0.138 0.000 0.861 94 R HN 0.425 nan 8.270 nan 0.000 0.440 95 V N 1.436 121.481 119.914 0.217 0.000 2.358 95 V HA -0.221 3.900 4.120 0.003 0.000 0.246 95 V C 1.636 177.921 176.094 0.319 0.000 1.047 95 V CA 1.840 64.318 62.300 0.296 0.000 1.035 95 V CB -0.410 31.633 31.823 0.368 0.000 0.658 95 V HN 0.249 nan 8.190 nan 0.000 0.452 96 D N -0.311 120.268 120.400 0.298 0.000 2.144 96 D HA -0.189 4.452 4.640 0.003 0.000 0.199 96 D C 2.134 178.570 176.300 0.227 0.000 0.984 96 D CA 1.411 55.572 54.000 0.267 0.000 0.834 96 D CB -0.068 40.873 40.800 0.234 0.000 0.955 96 D HN 0.607 nan 8.370 nan 0.000 0.465 97 E N -0.460 119.884 120.200 0.241 0.000 2.031 97 E HA -0.223 4.129 4.350 0.003 0.000 0.193 97 E C 2.120 178.900 176.600 0.301 0.000 0.994 97 E CA 0.733 57.300 56.400 0.278 0.000 0.800 97 E CB -0.135 29.744 29.700 0.298 0.000 0.752 97 E HN 0.259 nan 8.360 nan 0.000 0.447 98 Y N 1.234 121.624 120.300 0.150 0.000 2.114 98 Y HA -0.210 4.342 4.550 0.003 0.000 0.284 98 Y C 2.066 177.976 175.900 0.016 0.000 1.143 98 Y CA 1.783 59.778 58.100 -0.175 0.000 1.135 98 Y CB -0.364 37.878 38.460 -0.363 0.000 0.980 98 Y HN 0.037 nan 8.280 nan 0.000 0.499 99 L N -0.392 120.842 121.223 0.019 0.000 2.081 99 L HA -0.299 4.043 4.340 0.003 0.000 0.212 99 L C 2.711 179.544 176.870 -0.063 0.000 1.080 99 L CA 1.342 56.156 54.840 -0.043 0.000 0.754 99 L CB -1.008 41.111 42.059 0.100 0.000 0.893 99 L HN 0.380 nan 8.230 nan 0.000 0.433 100 A N -0.837 122.041 122.820 0.096 0.000 1.872 100 A HA -0.251 4.071 4.320 0.003 0.000 0.214 100 A C 1.985 179.676 177.584 0.179 0.000 1.187 100 A CA 1.220 53.381 52.037 0.207 0.000 0.614 100 A CB -1.007 18.104 19.000 0.185 0.000 0.826 100 A HN 0.599 nan 8.150 nan 0.000 0.442 101 W N 1.768 123.016 121.300 -0.086 0.000 2.338 101 W HA -0.315 4.346 4.660 0.002 0.000 0.304 101 W C 2.352 178.755 176.519 -0.193 0.000 1.212 101 W CA 2.546 59.843 57.345 -0.080 0.000 1.264 101 W CB -0.185 29.301 29.460 0.043 0.000 1.142 101 W HN 0.557 nan 8.180 nan 0.000 0.512 102 Q N -0.995 118.570 119.800 -0.391 0.000 2.226 102 Q HA -0.224 4.118 4.340 0.003 0.000 0.204 102 Q C 1.604 177.331 176.000 -0.456 0.000 0.975 102 Q CA 2.321 57.774 55.803 -0.585 0.000 0.866 102 Q CB -1.410 26.963 28.738 -0.609 0.000 0.915 102 Q HN 0.496 nan 8.270 nan 0.000 0.440 103 H N 0.562 119.466 119.070 -0.277 0.000 2.353 103 H HA -0.110 4.447 4.556 0.002 0.000 0.298 103 H C 1.512 176.712 175.328 -0.212 0.000 1.103 103 H CA 2.247 58.179 56.048 -0.193 0.000 1.293 103 H CB 0.019 29.699 29.762 -0.136 0.000 1.372 103 H HN 0.664 nan 8.280 nan 0.000 0.501 104 T N -3.307 111.157 114.554 -0.151 0.000 3.054 104 T HA 0.121 4.473 4.350 0.003 0.000 0.255 104 T C 1.343 175.875 174.700 -0.280 0.000 1.035 104 T CA 0.512 62.507 62.100 -0.175 0.000 0.941 104 T CB 0.283 69.068 68.868 -0.139 0.000 1.026 104 T HN 0.490 nan 8.240 nan 0.000 0.533 105 T N -0.265 114.013 114.554 -0.460 0.000 3.426 105 T HA 0.321 4.672 4.350 0.003 0.000 0.195 105 T C 1.433 175.914 174.700 -0.365 0.000 0.963 105 T CA 0.009 61.782 62.100 -0.544 0.000 1.154 105 T CB -0.656 67.487 68.868 -1.208 0.000 1.377 105 T HN 0.056 nan 8.240 nan 0.000 0.342 106 L N 1.595 122.558 121.223 -0.434 0.000 2.093 106 L HA 0.311 4.653 4.340 0.003 0.000 0.208 106 L C 2.894 179.726 176.870 -0.064 0.000 1.085 106 L CA 1.601 56.379 54.840 -0.103 0.000 0.755 106 L CB -0.727 41.400 42.059 0.114 0.000 0.904 106 L HN 0.376 nan 8.230 nan 0.000 0.435 107 R N -0.356 120.069 120.500 -0.125 0.000 2.094 107 R HA -0.246 4.095 4.340 0.003 0.000 0.239 107 R C 2.533 178.801 176.300 -0.053 0.000 1.137 107 R CA 2.102 58.151 56.100 -0.086 0.000 0.943 107 R CB -0.372 29.862 30.300 -0.110 0.000 0.850 107 R HN 0.366 nan 8.270 nan 0.000 0.433 108 R N -0.190 120.268 120.500 -0.070 0.000 2.073 108 R HA -0.103 4.239 4.340 0.003 0.000 0.234 108 R C 2.444 178.743 176.300 -0.001 0.000 1.134 108 R CA 1.913 57.990 56.100 -0.039 0.000 0.952 108 R CB -0.442 29.822 30.300 -0.059 0.000 0.850 108 R HN 0.193 nan 8.270 nan 0.000 0.433 109 S N -0.439 115.259 115.700 -0.004 0.000 2.368 109 S HA -0.154 4.318 4.470 0.003 0.000 0.225 109 S C 2.032 176.675 174.600 0.071 0.000 1.030 109 S CA 1.423 59.644 58.200 0.036 0.000 0.999 109 S CB -0.325 62.894 63.200 0.031 0.000 0.844 109 S HN 0.605 nan 8.310 nan 0.000 0.459 110 C N 0.669 120.016 119.300 0.079 0.000 2.457 110 C HA 0.125 4.587 4.460 0.003 0.000 0.278 110 C C 2.450 177.568 174.990 0.214 0.000 1.309 110 C CA 0.565 59.663 59.018 0.135 0.000 1.735 110 C CB -1.374 26.440 27.740 0.123 0.000 1.992 110 C HN 0.652 nan 8.230 nan 0.000 0.493 111 L N 1.269 122.601 121.223 0.182 0.000 2.027 111 L HA -0.074 4.267 4.340 0.003 0.000 0.206 111 L C 2.650 179.670 176.870 0.250 0.000 1.074 111 L CA 1.835 56.848 54.840 0.288 0.000 0.745 111 L CB -0.631 41.510 42.059 0.138 0.000 0.898 111 L HN 0.217 nan 8.230 nan 0.000 0.433 112 R N -0.689 119.869 120.500 0.096 0.000 2.120 112 R HA -0.079 4.262 4.340 0.003 0.000 0.234 112 R C 2.251 178.557 176.300 0.011 0.000 1.123 112 R CA 1.105 57.180 56.100 -0.042 0.000 0.975 112 R CB -0.584 29.690 30.300 -0.044 0.000 0.866 112 R HN 0.533 nan 8.270 nan 0.000 0.446 113 A N 1.277 124.159 122.820 0.102 0.000 1.877 113 A HA -0.174 4.148 4.320 0.003 0.000 0.216 113 A C 2.083 179.718 177.584 0.085 0.000 1.186 113 A CA 1.176 53.283 52.037 0.116 0.000 0.620 113 A CB -0.479 18.581 19.000 0.101 0.000 0.822 113 A HN 0.264 nan 8.150 nan 0.000 0.443 114 L N -1.823 119.432 121.223 0.053 0.000 2.046 114 L HA -0.086 4.256 4.340 0.003 0.000 0.208 114 L C 2.169 178.908 176.870 -0.218 0.000 1.077 114 L CA 1.895 56.658 54.840 -0.128 0.000 0.747 114 L CB -0.604 41.279 42.059 -0.293 0.000 0.896 114 L HN 0.559 nan 8.230 nan 0.000 0.432 115 W N -0.627 120.628 121.300 -0.074 0.000 2.409 115 W HA -0.066 4.596 4.660 0.003 0.000 0.299 115 W C 2.665 179.310 176.519 0.210 0.000 1.203 115 W CA 1.762 59.050 57.345 -0.094 0.000 1.298 115 W CB -0.423 28.872 29.460 -0.275 0.000 1.127 115 W HN 0.287 nan 8.180 nan 0.000 0.528 116 H N -1.023 118.299 119.070 0.420 0.000 2.428 116 H HA -0.054 4.503 4.556 0.002 0.000 0.296 116 H C 2.036 177.490 175.328 0.210 0.000 1.062 116 H CA 1.231 57.495 56.048 0.361 0.000 1.350 116 H CB 0.189 30.100 29.762 0.249 0.000 1.403 116 H HN 0.062 nan 8.280 nan 0.000 0.533 117 K N 0.231 120.775 120.400 0.241 0.000 2.128 117 K HA -0.012 4.310 4.320 0.003 0.000 0.202 117 K C 1.391 178.031 176.600 0.066 0.000 1.050 117 K CA 0.794 57.156 56.287 0.125 0.000 0.966 117 K CB 0.598 33.142 32.500 0.073 0.000 0.759 117 K HN 0.039 nan 8.250 nan 0.000 0.454 118 V N -0.006 119.904 119.914 -0.007 0.000 3.054 118 V HA -0.011 4.111 4.120 0.003 0.000 0.227 118 V C 1.945 177.970 176.094 -0.114 0.000 1.252 118 V CA 0.166 62.421 62.300 -0.075 0.000 1.279 118 V CB 0.234 31.962 31.823 -0.158 0.000 1.118 118 V HN 0.201 nan 8.190 nan 0.000 0.504 119 M N -0.642 118.739 119.600 -0.364 0.000 2.254 119 M HA -0.018 4.464 4.480 0.003 0.000 0.265 119 M C 2.111 178.317 176.300 -0.157 0.000 1.066 119 M CA 1.792 56.745 55.300 -0.579 0.000 1.123 119 M CB -0.983 30.518 32.600 -1.832 0.000 1.388 119 M HN 0.307 nan 8.290 nan 0.000 0.425 120 F N 1.227 121.261 119.950 0.141 0.000 2.060 120 F HA -0.131 4.397 4.527 0.003 0.000 0.295 120 F C -0.147 175.749 175.800 0.160 0.000 1.120 120 F CA 1.597 59.776 58.000 0.298 0.000 1.205 120 F CB -1.782 37.425 39.000 0.346 0.000 0.986 120 F HN 0.132 nan 8.300 nan 0.000 0.470 121 P HA -0.057 nan 4.420 nan 0.000 0.220 121 P C 1.629 179.007 177.300 0.129 0.000 1.152 121 P CA 1.326 64.534 63.100 0.180 0.000 0.812 121 P CB 0.042 31.820 31.700 0.131 0.000 0.792 122 V N -0.687 119.299 119.914 0.120 0.000 2.300 122 V HA -0.139 3.982 4.120 0.003 0.000 0.241 122 V C 2.455 178.648 176.094 0.165 0.000 1.034 122 V CA 1.544 63.911 62.300 0.111 0.000 1.021 122 V CB -1.298 30.571 31.823 0.077 0.000 0.662 122 V HN -0.059 nan 8.190 nan 0.000 0.458 123 F N 0.175 120.144 119.950 0.032 0.000 2.149 123 F HA 0.083 4.611 4.527 0.002 0.000 0.294 123 F C 1.808 177.657 175.800 0.080 0.000 1.095 123 F CA 1.567 59.594 58.000 0.044 0.000 1.276 123 F CB -0.012 38.982 39.000 -0.010 0.000 1.023 123 F HN -0.039 nan 8.300 nan 0.000 0.480 124 L N -0.184 121.038 121.223 -0.001 0.000 2.592 124 L HA 0.271 4.613 4.340 0.003 0.000 0.227 124 L C 1.470 178.364 176.870 0.040 0.000 1.127 124 L CA 0.521 55.333 54.840 -0.046 0.000 0.884 124 L CB -0.786 41.425 42.059 0.252 0.000 1.065 124 L HN 0.406 nan 8.230 nan 0.000 0.457 125 G N 0.807 109.646 108.800 0.065 0.000 2.225 125 G HA2 -0.248 3.714 3.960 0.003 0.000 0.267 125 G HA3 -0.248 3.714 3.960 0.003 0.000 0.267 125 G C 0.048 174.999 174.900 0.085 0.000 1.024 125 G CA 0.105 45.241 45.100 0.061 0.000 0.784 125 G HN 0.360 nan 8.290 nan 0.000 0.507 126 E N 0.908 121.199 120.200 0.151 0.000 2.114 126 E HA 0.310 4.662 4.350 0.003 0.000 0.266 126 E C -2.261 174.392 176.600 0.088 0.000 0.896 126 E CA -1.831 54.634 56.400 0.108 0.000 0.750 126 E CB 2.139 31.914 29.700 0.126 0.000 1.121 126 E HN 0.270 nan 8.360 nan 0.000 0.413 127 P HA 0.079 nan 4.420 nan 0.000 0.271 127 P C -0.146 177.142 177.300 -0.019 0.000 1.218 127 P CA -0.256 62.861 63.100 0.027 0.000 0.780 127 P CB 0.979 32.686 31.700 0.011 0.000 0.901 128 V N 2.463 122.376 119.914 -0.001 0.000 2.483 128 V HA 0.225 4.347 4.120 0.003 0.000 0.295 128 V C 0.927 176.987 176.094 -0.057 0.000 1.035 128 V CA -0.541 61.725 62.300 -0.057 0.000 0.896 128 V CB 1.457 33.285 31.823 0.008 0.000 0.986 128 V HN 0.743 nan 8.190 nan 0.000 0.447 129 S N 5.023 120.668 115.700 -0.092 0.000 2.560 129 S HA 0.188 4.659 4.470 0.003 0.000 0.284 129 S C -1.672 172.895 174.600 -0.055 0.000 1.327 129 S CA -0.618 57.543 58.200 -0.065 0.000 1.055 129 S CB 0.887 64.044 63.200 -0.070 0.000 0.868 129 S HN 0.593 nan 8.310 nan 0.000 0.506 130 P HA -0.102 nan 4.420 nan 0.000 0.220 130 P C 1.523 178.811 177.300 -0.019 0.000 1.148 130 P CA 0.941 64.032 63.100 -0.014 0.000 0.803 130 P CB 0.041 31.738 31.700 -0.005 0.000 0.782 131 Q N -0.651 119.132 119.800 -0.029 0.000 2.079 131 Q HA -0.125 4.217 4.340 0.003 0.000 0.200 131 Q C 1.663 177.639 176.000 -0.040 0.000 0.974 131 Q CA 1.902 57.689 55.803 -0.026 0.000 0.840 131 Q CB -0.506 28.217 28.738 -0.026 0.000 0.898 131 Q HN 0.137 nan 8.270 nan 0.000 0.430 132 T N 1.315 115.818 114.554 -0.084 0.000 2.737 132 T HA -0.144 4.208 4.350 0.003 0.000 0.265 132 T C 1.668 176.294 174.700 -0.123 0.000 1.038 132 T CA 1.136 63.144 62.100 -0.153 0.000 1.144 132 T CB -0.268 68.419 68.868 -0.301 0.000 0.866 132 T HN 0.214 nan 8.240 nan 0.000 0.434 133 L N 1.490 122.666 121.223 -0.079 0.000 2.046 133 L HA 0.093 4.435 4.340 0.003 0.000 0.208 133 L C 2.604 179.506 176.870 0.054 0.000 1.077 133 L CA 1.817 56.675 54.840 0.029 0.000 0.747 133 L CB -1.099 40.989 42.059 0.048 0.000 0.896 133 L HN 0.225 nan 8.230 nan 0.000 0.432 134 A N -0.521 122.315 122.820 0.027 0.000 1.902 134 A HA -0.134 4.188 4.320 0.003 0.000 0.217 134 A C 2.453 180.061 177.584 0.040 0.000 1.181 134 A CA 1.946 54.002 52.037 0.032 0.000 0.623 134 A CB -1.190 17.821 19.000 0.018 0.000 0.818 134 A HN 0.567 nan 8.150 nan 0.000 0.443 135 A N -1.254 121.587 122.820 0.035 0.000 1.902 135 A HA -0.077 4.244 4.320 0.003 0.000 0.217 135 A C 2.311 179.941 177.584 0.076 0.000 1.181 135 A CA 2.280 54.344 52.037 0.045 0.000 0.623 135 A CB -1.277 17.742 19.000 0.031 0.000 0.818 135 A HN 0.420 nan 8.150 nan 0.000 0.443 136 T N 0.465 115.087 114.554 0.114 0.000 2.746 136 T HA -0.091 4.261 4.350 0.003 0.000 0.267 136 T C 1.764 176.537 174.700 0.122 0.000 1.039 136 T CA 1.576 63.778 62.100 0.171 0.000 1.142 136 T CB -0.363 68.707 68.868 0.337 0.000 0.866 136 T HN 0.379 nan 8.240 nan 0.000 0.444 137 L N 0.503 121.787 121.223 0.101 0.000 2.156 137 L HA 0.048 4.390 4.340 0.003 0.000 0.208 137 L C 2.993 179.899 176.870 0.061 0.000 1.095 137 L CA 0.808 55.694 54.840 0.077 0.000 0.770 137 L CB -0.617 41.481 42.059 0.066 0.000 0.914 137 L HN 0.220 nan 8.230 nan 0.000 0.439 138 A N 0.417 123.271 122.820 0.057 0.000 1.902 138 A HA -0.251 4.071 4.320 0.003 0.000 0.217 138 A C 2.213 179.829 177.584 0.054 0.000 1.181 138 A CA 1.935 54.002 52.037 0.049 0.000 0.623 138 A CB -0.414 18.612 19.000 0.043 0.000 0.818 138 A HN 0.398 nan 8.150 nan 0.000 0.443 139 E N -0.251 119.986 120.200 0.061 0.000 2.106 139 E HA -0.152 4.200 4.350 0.003 0.000 0.192 139 E C 1.729 178.369 176.600 0.066 0.000 0.984 139 E CA 1.167 57.604 56.400 0.062 0.000 0.806 139 E CB -0.421 29.317 29.700 0.063 0.000 0.750 139 E HN 0.379 nan 8.360 nan 0.000 0.458 140 L N 1.022 122.286 121.223 0.067 0.000 2.012 140 L HA -0.164 4.178 4.340 0.003 0.000 0.210 140 L C 1.489 178.396 176.870 0.061 0.000 1.073 140 L CA 2.263 57.142 54.840 0.065 0.000 0.748 140 L CB -0.886 41.210 42.059 0.062 0.000 0.891 140 L HN 0.091 nan 8.230 nan 0.000 0.431 141 D N -0.747 119.684 120.400 0.052 0.000 2.116 141 D HA -0.196 4.445 4.640 0.003 0.000 0.193 141 D C 2.345 178.681 176.300 0.060 0.000 0.998 141 D CA 1.760 55.787 54.000 0.045 0.000 0.836 141 D CB -0.430 40.393 40.800 0.038 0.000 0.951 141 D HN 0.276 nan 8.370 nan 0.000 0.449 142 V N 1.128 121.084 119.914 0.070 0.000 2.255 142 V HA -0.277 3.845 4.120 0.003 0.000 0.247 142 V C 2.738 178.913 176.094 0.135 0.000 1.051 142 V CA 2.396 64.749 62.300 0.088 0.000 1.018 142 V CB -1.128 30.744 31.823 0.081 0.000 0.641 142 V HN 0.414 nan 8.190 nan 0.000 0.445 143 T N -1.522 113.122 114.554 0.151 0.000 2.821 143 T HA -0.129 4.223 4.350 0.003 0.000 0.267 143 T C 1.868 176.729 174.700 0.268 0.000 1.046 143 T CA 1.441 63.691 62.100 0.250 0.000 1.139 143 T CB -0.470 68.501 68.868 0.172 0.000 0.871 143 T HN 0.363 nan 8.240 nan 0.000 0.454 144 L N 0.319 121.632 121.223 0.149 0.000 2.093 144 L HA -0.047 4.295 4.340 0.003 0.000 0.208 144 L C 3.146 180.059 176.870 0.073 0.000 1.085 144 L CA 1.292 56.187 54.840 0.092 0.000 0.755 144 L CB -0.557 41.517 42.059 0.025 0.000 0.904 144 L HN 0.278 nan 8.230 nan 0.000 0.435 145 Q N 0.397 120.241 119.800 0.074 0.000 2.079 145 Q HA -0.151 4.191 4.340 0.003 0.000 0.200 145 Q C 2.159 178.187 176.000 0.047 0.000 0.974 145 Q CA 1.614 57.445 55.803 0.046 0.000 0.840 145 Q CB -0.221 28.543 28.738 0.043 0.000 0.898 145 Q HN 0.440 nan 8.270 nan 0.000 0.430 146 L N -0.434 120.857 121.223 0.113 0.000 2.093 146 L HA -0.153 4.188 4.340 0.003 0.000 0.208 146 L C 2.158 179.039 176.870 0.019 0.000 1.085 146 L CA 0.517 55.411 54.840 0.091 0.000 0.755 146 L CB -0.531 41.710 42.059 0.304 0.000 0.904 146 L HN 0.288 nan 8.230 nan 0.000 0.435 147 L N 0.067 121.369 121.223 0.131 0.000 2.042 147 L HA -0.232 4.110 4.340 0.003 0.000 0.210 147 L C 2.393 179.241 176.870 -0.037 0.000 1.076 147 L CA 1.851 56.753 54.840 0.102 0.000 0.749 147 L CB -0.428 41.685 42.059 0.090 0.000 0.893 147 L HN 0.222 nan 8.230 nan 0.000 0.432 148 E N -0.784 119.378 120.200 -0.063 0.000 2.015 148 E HA -0.194 4.157 4.350 0.003 0.000 0.191 148 E C 1.781 178.312 176.600 -0.114 0.000 0.991 148 E CA 1.405 57.745 56.400 -0.101 0.000 0.802 148 E CB -0.090 29.572 29.700 -0.064 0.000 0.759 148 E HN 0.530 nan 8.360 nan 0.000 0.447 149 D N 0.106 120.443 120.400 -0.106 0.000 2.149 149 D HA -0.119 4.522 4.640 0.003 0.000 0.201 149 D C 1.870 178.040 176.300 -0.218 0.000 0.972 149 D CA 1.050 54.972 54.000 -0.130 0.000 0.835 149 D CB 0.009 40.753 40.800 -0.094 0.000 0.966 149 D HN -0.053 nan 8.370 nan 0.000 0.476 150 K N -0.445 119.749 120.400 -0.343 0.000 2.168 150 K HA 0.079 4.401 4.320 0.003 0.000 0.201 150 K C 1.518 177.647 176.600 -0.784 0.000 1.049 150 K CA 0.748 56.654 56.287 -0.637 0.000 0.974 150 K CB -0.169 31.765 32.500 -0.943 0.000 0.792 150 K HN 0.069 nan 8.250 nan 0.000 0.463 151 F N -0.643 119.150 119.950 -0.263 0.000 2.389 151 F HA 0.146 4.675 4.527 0.002 0.000 0.275 151 F C 1.824 177.489 175.800 -0.224 0.000 1.009 151 F CA 0.032 57.891 58.000 -0.234 0.000 1.187 151 F CB -0.650 38.191 39.000 -0.266 0.000 1.139 151 F HN -0.080 nan 8.300 nan 0.000 0.613 152 L N 0.323 121.484 121.223 -0.104 0.000 1.994 152 L HA -0.129 4.213 4.340 0.003 0.000 0.208 152 L C 1.304 178.092 176.870 -0.138 0.000 1.071 152 L CA 1.759 56.476 54.840 -0.206 0.000 0.745 152 L CB -0.959 40.873 42.059 -0.379 0.000 0.892 152 L HN 0.425 nan 8.230 nan 0.000 0.431 153 Q N -1.346 118.375 119.800 -0.132 0.000 2.015 153 Q HA -0.357 3.985 4.340 0.003 0.000 0.393 153 Q C 0.505 176.452 176.000 -0.087 0.000 0.701 153 Q CA 1.919 57.659 55.803 -0.105 0.000 0.921 153 Q CB -1.417 27.261 28.738 -0.100 0.000 2.909 153 Q HN 0.533 nan 8.270 nan 0.000 0.814 154 N N 1.302 119.959 118.700 -0.071 0.000 2.234 154 N HA 0.194 4.936 4.740 0.003 0.000 0.227 154 N C -0.623 174.852 175.510 -0.058 0.000 1.151 154 N CA 0.221 53.236 53.050 -0.059 0.000 0.865 154 N CB 0.594 39.052 38.487 -0.048 0.000 1.066 154 N HN 0.203 nan 8.380 nan 0.000 0.515 155 K N 0.092 120.455 120.400 -0.061 0.000 2.098 155 K HA 0.470 4.791 4.320 0.003 0.000 0.244 155 K C 1.077 177.635 176.600 -0.070 0.000 1.014 155 K CA -0.355 55.903 56.287 -0.048 0.000 0.917 155 K CB 0.973 33.462 32.500 -0.018 0.000 1.072 155 K HN -0.131 nan 8.250 nan 0.000 0.477 156 A N 1.079 123.855 122.820 -0.072 0.000 1.898 156 A HA 0.006 4.327 4.320 0.003 0.000 0.216 156 A C 0.252 177.599 177.584 -0.395 0.000 1.181 156 A CA 1.311 53.215 52.037 -0.221 0.000 0.620 156 A CB -0.205 18.706 19.000 -0.148 0.000 0.819 156 A HN 0.497 nan 8.150 nan 0.000 0.442 157 F N -2.840 117.181 119.950 0.119 0.000 2.664 157 F HA 0.464 4.993 4.527 0.002 0.000 0.329 157 F C 1.043 176.883 175.800 0.068 0.000 1.090 157 F CA -0.810 57.328 58.000 0.230 0.000 0.978 157 F CB 1.114 40.219 39.000 0.176 0.000 1.378 157 F HN -0.128 nan 8.300 nan 0.000 0.495 158 L N 0.019 121.406 121.223 0.272 0.000 2.131 158 L HA -0.130 4.212 4.340 0.003 0.000 0.210 158 L C 1.761 178.690 176.870 0.097 0.000 1.092 158 L CA 1.946 56.797 54.840 0.018 0.000 0.759 158 L CB -0.746 41.224 42.059 -0.148 0.000 0.903 158 L HN 0.848 nan 8.230 nan 0.000 0.435 159 T N -4.540 110.103 114.554 0.149 0.000 3.040 159 T HA 0.527 4.879 4.350 0.003 0.000 0.266 159 T C 0.506 175.269 174.700 0.105 0.000 1.005 159 T CA 0.178 62.361 62.100 0.137 0.000 0.906 159 T CB 1.000 69.962 68.868 0.157 0.000 1.082 159 T HN 0.383 nan 8.240 nan 0.000 0.531 160 G N 1.958 110.825 108.800 0.112 0.000 2.344 160 G HA2 0.370 4.331 3.960 0.003 0.000 0.282 160 G HA3 0.370 4.331 3.960 0.003 0.000 0.282 160 G C -2.565 172.369 174.900 0.057 0.000 1.281 160 G CA -0.237 44.895 45.100 0.054 0.000 0.877 160 G HN -0.163 nan 8.290 nan 0.000 0.494 161 P HA 0.112 nan 4.420 nan 0.000 0.233 161 P C -0.160 176.979 177.300 -0.268 0.000 1.167 161 P CA 0.952 63.900 63.100 -0.254 0.000 0.770 161 P CB 0.074 31.445 31.700 -0.549 0.000 0.837 162 H N -1.012 118.090 119.070 0.055 0.000 2.747 162 H HA 0.318 4.875 4.556 0.003 0.000 0.371 162 H C 0.212 175.106 175.328 -0.723 0.000 1.161 162 H CA -1.401 54.426 56.048 -0.369 0.000 1.167 162 H CB 1.615 31.183 29.762 -0.323 0.000 1.732 162 H HN -0.100 nan 8.280 nan 0.000 0.544 163 I N 1.995 121.767 120.570 -1.330 0.000 2.813 163 I HA -0.008 4.163 4.170 0.003 0.000 0.287 163 I C 0.408 176.317 176.117 -0.348 0.000 1.196 163 I CA 0.730 61.396 61.300 -1.056 0.000 1.421 163 I CB 0.267 37.617 38.000 -1.082 0.000 1.365 163 I HN 0.739 nan 8.210 nan 0.000 0.591 164 S N 5.907 121.615 115.700 0.013 0.000 2.806 164 S HA 0.401 4.872 4.470 0.003 0.000 0.306 164 S C 0.677 175.618 174.600 0.569 0.000 1.167 164 S CA -0.947 57.437 58.200 0.308 0.000 0.847 164 S CB 1.238 64.605 63.200 0.278 0.000 1.216 164 S HN 0.630 nan 8.310 nan 0.000 0.532 165 L N 0.686 122.268 121.223 0.598 0.000 2.127 165 L HA -0.088 4.253 4.340 0.003 0.000 0.211 165 L C 3.036 180.094 176.870 0.312 0.000 1.089 165 L CA 1.719 56.797 54.840 0.398 0.000 0.757 165 L CB -1.082 41.081 42.059 0.174 0.000 0.899 165 L HN 0.914 nan 8.230 nan 0.000 0.434 166 A N 0.506 123.509 122.820 0.304 0.000 1.883 166 A HA -0.265 4.056 4.320 0.003 0.000 0.217 166 A C 1.828 179.486 177.584 0.122 0.000 1.186 166 A CA 2.295 54.470 52.037 0.231 0.000 0.624 166 A CB -0.676 18.402 19.000 0.130 0.000 0.822 166 A HN 0.428 nan 8.150 nan 0.000 0.444 167 D N -0.697 119.857 120.400 0.255 0.000 2.144 167 D HA -0.102 4.540 4.640 0.003 0.000 0.200 167 D C 1.738 178.272 176.300 0.389 0.000 0.978 167 D CA 0.981 55.238 54.000 0.429 0.000 0.833 167 D CB -0.140 40.962 40.800 0.503 0.000 0.961 167 D HN 0.315 nan 8.370 nan 0.000 0.470 168 L N 0.506 121.957 121.223 0.380 0.000 2.017 168 L HA -0.121 4.221 4.340 0.003 0.000 0.208 168 L C 2.064 179.109 176.870 0.292 0.000 1.073 168 L CA 1.424 56.478 54.840 0.356 0.000 0.745 168 L CB -0.546 41.733 42.059 0.366 0.000 0.894 168 L HN -0.025 nan 8.230 nan 0.000 0.432 169 V N -0.001 120.071 119.914 0.263 0.000 2.295 169 V HA -0.283 3.839 4.120 0.003 0.000 0.246 169 V C 2.783 179.064 176.094 0.311 0.000 1.049 169 V CA 1.638 64.083 62.300 0.242 0.000 1.024 169 V CB -1.391 30.570 31.823 0.231 0.000 0.648 169 V HN 0.591 nan 8.190 nan 0.000 0.447 170 A N -0.305 122.737 122.820 0.370 0.000 1.902 170 A HA -0.201 4.121 4.320 0.003 0.000 0.217 170 A C 2.155 180.029 177.584 0.483 0.000 1.181 170 A CA 2.060 54.346 52.037 0.413 0.000 0.623 170 A CB -0.552 18.596 19.000 0.247 0.000 0.818 170 A HN 0.435 nan 8.150 nan 0.000 0.443 171 I N 0.593 121.451 120.570 0.481 0.000 2.353 171 I HA -0.157 4.015 4.170 0.003 0.000 0.248 171 I C 2.632 178.996 176.117 0.412 0.000 1.119 171 I CA 2.255 63.805 61.300 0.415 0.000 1.417 171 I CB -0.476 37.640 38.000 0.194 0.000 1.078 171 I HN 0.510 nan 8.210 nan 0.000 0.421 172 T N -2.767 112.008 114.554 0.368 0.000 2.867 172 T HA -0.125 4.227 4.350 0.003 0.000 0.268 172 T C 1.749 176.597 174.700 0.246 0.000 1.057 172 T CA 1.304 63.608 62.100 0.341 0.000 1.136 172 T CB -0.501 68.497 68.868 0.218 0.000 0.874 172 T HN 0.429 nan 8.240 nan 0.000 0.466 173 E N 1.123 121.450 120.200 0.212 0.000 2.028 173 E HA 0.041 4.393 4.350 0.003 0.000 0.191 173 E C 2.217 178.944 176.600 0.211 0.000 0.988 173 E CA 0.999 57.485 56.400 0.143 0.000 0.799 173 E CB -0.303 29.488 29.700 0.152 0.000 0.755 173 E HN 0.428 nan 8.360 nan 0.000 0.447 174 L N 0.500 121.891 121.223 0.281 0.000 2.261 174 L HA -0.162 4.179 4.340 0.003 0.000 0.216 174 L C 2.287 179.330 176.870 0.288 0.000 1.114 174 L CA 0.531 55.528 54.840 0.262 0.000 0.777 174 L CB -0.317 41.949 42.059 0.344 0.000 0.910 174 L HN 0.282 nan 8.230 nan 0.000 0.440 175 M N -1.538 118.256 119.600 0.324 0.000 2.492 175 M HA -0.110 4.372 4.480 0.003 0.000 0.262 175 M C 1.955 178.422 176.300 0.278 0.000 1.090 175 M CA 1.157 56.628 55.300 0.286 0.000 1.110 175 M CB -1.065 31.666 32.600 0.219 0.000 1.407 175 M HN 0.200 nan 8.290 nan 0.000 0.470 176 H N 1.234 120.382 119.070 0.129 0.000 2.267 176 H HA -0.066 4.492 4.556 0.002 0.000 0.297 176 H C -0.637 174.719 175.328 0.048 0.000 1.080 176 H CA 1.971 58.063 56.048 0.073 0.000 1.278 176 H CB -1.553 28.255 29.762 0.076 0.000 1.365 176 H HN 0.182 nan 8.280 nan 0.000 0.489 177 P HA -0.077 nan 4.420 nan 0.000 0.223 177 P C 1.619 178.955 177.300 0.060 0.000 1.151 177 P CA 0.753 63.897 63.100 0.074 0.000 0.787 177 P CB 0.125 31.867 31.700 0.072 0.000 0.788 178 V N 0.999 120.977 119.914 0.106 0.000 2.287 178 V HA -0.185 3.937 4.120 0.003 0.000 0.248 178 V C 2.838 178.962 176.094 0.051 0.000 1.053 178 V CA 2.598 64.970 62.300 0.119 0.000 1.027 178 V CB -1.931 30.018 31.823 0.211 0.000 0.646 178 V HN 0.166 nan 8.190 nan 0.000 0.447 179 G N -0.552 108.260 108.800 0.020 0.000 2.432 179 G HA2 -0.184 3.778 3.960 0.003 0.000 0.219 179 G HA3 -0.184 3.778 3.960 0.003 0.000 0.219 179 G C 1.591 176.425 174.900 -0.110 0.000 1.135 179 G CA 0.917 45.978 45.100 -0.065 0.000 0.767 179 G HN 0.643 nan 8.290 nan 0.000 0.550 180 A N -0.448 122.317 122.820 -0.092 0.000 2.206 180 A HA 0.440 4.762 4.320 0.003 0.000 0.211 180 A C 2.066 179.624 177.584 -0.043 0.000 1.158 180 A CA 1.410 53.393 52.037 -0.091 0.000 0.761 180 A CB -0.405 18.551 19.000 -0.072 0.000 0.801 180 A HN 1.616 nan 8.150 nan 0.000 0.473 181 G N -2.188 106.601 108.800 -0.018 0.000 2.157 181 G HA2 -0.244 3.718 3.960 0.003 0.000 0.239 181 G HA3 -0.244 3.718 3.960 0.003 0.000 0.239 181 G C 0.243 175.156 174.900 0.020 0.000 0.982 181 G CA -0.066 45.034 45.100 0.001 0.000 0.650 181 G HN 0.603 nan 8.290 nan 0.000 0.527 182 C N 0.869 120.185 119.300 0.027 0.000 2.657 182 C HA 0.444 4.905 4.460 0.003 0.000 0.404 182 C C 1.169 176.182 174.990 0.039 0.000 1.291 182 C CA -0.113 58.924 59.018 0.032 0.000 2.218 182 C CB 0.778 28.536 27.740 0.031 0.000 2.687 182 C HN 0.569 nan 8.230 nan 0.000 0.634 183 Q N 1.462 121.282 119.800 0.033 0.000 2.678 183 Q HA 0.158 4.500 4.340 0.003 0.000 0.222 183 Q C 0.722 176.728 176.000 0.009 0.000 1.281 183 Q CA -0.240 55.588 55.803 0.041 0.000 0.994 183 Q CB 0.525 29.287 28.738 0.040 0.000 1.452 183 Q HN 0.676 nan 8.270 nan 0.000 0.570 184 V N 0.646 120.548 119.914 -0.020 0.000 2.302 184 V HA -0.173 3.948 4.120 0.003 0.000 0.243 184 V C 1.165 177.076 176.094 -0.305 0.000 1.036 184 V CA 1.623 63.791 62.300 -0.220 0.000 1.020 184 V CB -0.238 31.341 31.823 -0.407 0.000 0.657 184 V HN 0.623 nan 8.190 nan 0.000 0.453 185 F N -0.468 119.527 119.950 0.076 0.000 2.776 185 F HA 0.244 4.774 4.527 0.003 0.000 0.300 185 F C 0.991 176.821 175.800 0.051 0.000 1.116 185 F CA -0.307 57.737 58.000 0.073 0.000 1.375 185 F CB -0.156 38.887 39.000 0.070 0.000 1.109 185 F HN 0.104 nan 8.300 nan 0.000 0.585 186 E N 0.226 120.523 120.200 0.162 0.000 2.366 186 E HA 0.343 4.695 4.350 0.003 0.000 0.266 186 E C 1.179 177.822 176.600 0.072 0.000 1.015 186 E CA 0.876 57.339 56.400 0.104 0.000 0.906 186 E CB 0.291 30.037 29.700 0.076 0.000 0.979 186 E HN 0.340 nan 8.360 nan 0.000 0.443 187 G N 3.776 112.615 108.800 0.065 0.000 2.162 187 G HA2 -0.381 3.581 3.960 0.003 0.000 0.260 187 G HA3 -0.381 3.581 3.960 0.003 0.000 0.260 187 G C 0.209 175.138 174.900 0.049 0.000 0.976 187 G CA 0.168 45.296 45.100 0.047 0.000 0.655 187 G HN 0.477 nan 8.290 nan 0.000 0.533 188 R N -0.006 120.538 120.500 0.073 0.000 2.651 188 R HA 0.298 4.639 4.340 0.003 0.000 0.282 188 R C -1.928 174.442 176.300 0.116 0.000 1.565 188 R CA -1.551 54.596 56.100 0.078 0.000 1.661 188 R CB 1.401 31.739 30.300 0.062 0.000 1.189 188 R HN 0.146 nan 8.270 nan 0.000 0.621 189 P HA -0.154 nan 4.420 nan 0.000 0.217 189 P C 0.639 177.987 177.300 0.080 0.000 1.150 189 P CA 1.144 64.288 63.100 0.074 0.000 0.832 189 P CB 0.328 32.051 31.700 0.040 0.000 0.787 190 K N -0.566 119.873 120.400 0.065 0.000 2.097 190 K HA -0.041 4.281 4.320 0.003 0.000 0.205 190 K C 2.071 178.747 176.600 0.126 0.000 1.050 190 K CA 1.024 57.343 56.287 0.054 0.000 0.938 190 K CB -0.625 31.880 32.500 0.008 0.000 0.718 190 K HN 0.188 nan 8.250 nan 0.000 0.442 191 L N 0.423 121.757 121.223 0.185 0.000 2.156 191 L HA -0.111 4.231 4.340 0.003 0.000 0.208 191 L C 2.554 179.755 176.870 0.551 0.000 1.095 191 L CA 0.741 55.817 54.840 0.393 0.000 0.770 191 L CB -0.475 41.800 42.059 0.359 0.000 0.914 191 L HN 0.197 nan 8.230 nan 0.000 0.439 192 A N 0.240 123.279 122.820 0.365 0.000 1.898 192 A HA -0.208 4.114 4.320 0.003 0.000 0.216 192 A C 2.428 180.011 177.584 -0.001 0.000 1.181 192 A CA 2.196 54.329 52.037 0.160 0.000 0.620 192 A CB -0.871 18.209 19.000 0.133 0.000 0.819 192 A HN 0.505 nan 8.150 nan 0.000 0.442 193 T N -4.423 110.155 114.554 0.041 0.000 2.857 193 T HA -0.203 4.149 4.350 0.003 0.000 0.266 193 T C 1.662 176.333 174.700 -0.049 0.000 1.048 193 T CA 1.420 63.502 62.100 -0.029 0.000 1.139 193 T CB -0.530 68.324 68.868 -0.024 0.000 0.874 193 T HN 0.634 nan 8.240 nan 0.000 0.455 194 W N 2.633 123.839 121.300 -0.157 0.000 2.355 194 W HA -0.023 4.639 4.660 0.003 0.000 0.309 194 W C 2.638 179.045 176.519 -0.186 0.000 1.206 194 W CA 1.303 58.522 57.345 -0.210 0.000 1.284 194 W CB -0.320 29.068 29.460 -0.120 0.000 1.145 194 W HN 0.146 nan 8.180 nan 0.000 0.502 195 R N 0.050 120.346 120.500 -0.341 0.000 2.083 195 R HA -0.241 4.101 4.340 0.003 0.000 0.237 195 R C 2.217 178.130 176.300 -0.645 0.000 1.137 195 R CA 2.082 57.758 56.100 -0.706 0.000 0.951 195 R CB -0.597 29.221 30.300 -0.803 0.000 0.851 195 R HN 0.200 nan 8.270 nan 0.000 0.434 196 Q N 0.381 119.913 119.800 -0.447 0.000 2.124 196 Q HA -0.143 4.199 4.340 0.003 0.000 0.202 196 Q C 2.155 177.968 176.000 -0.312 0.000 0.977 196 Q CA 1.478 57.066 55.803 -0.357 0.000 0.850 196 Q CB -0.263 28.331 28.738 -0.241 0.000 0.901 196 Q HN 0.445 nan 8.270 nan 0.000 0.429 197 R N -0.162 120.151 120.500 -0.313 0.000 2.096 197 R HA -0.056 4.285 4.340 0.003 0.000 0.235 197 R C 2.407 178.644 176.300 -0.104 0.000 1.127 197 R CA 1.142 57.102 56.100 -0.234 0.000 0.968 197 R CB -0.315 29.721 30.300 -0.439 0.000 0.861 197 R HN 0.061 nan 8.270 nan 0.000 0.440 198 V N 1.419 121.162 119.914 -0.285 0.000 2.307 198 V HA -0.216 3.906 4.120 0.003 0.000 0.245 198 V C 2.068 178.005 176.094 -0.262 0.000 1.045 198 V CA 1.742 63.919 62.300 -0.204 0.000 1.024 198 V CB -0.427 31.070 31.823 -0.544 0.000 0.651 198 V HN 0.341 nan 8.190 nan 0.000 0.449 199 E N 0.338 120.237 120.200 -0.503 0.000 2.097 199 E HA -0.257 4.094 4.350 0.003 0.000 0.196 199 E C 2.314 178.794 176.600 -0.199 0.000 1.000 199 E CA 1.474 57.558 56.400 -0.527 0.000 0.804 199 E CB -0.324 28.963 29.700 -0.688 0.000 0.740 199 E HN 0.611 nan 8.360 nan 0.000 0.454 200 A N 1.373 124.099 122.820 -0.156 0.000 1.898 200 A HA -0.064 4.257 4.320 0.003 0.000 0.216 200 A C 2.375 179.938 177.584 -0.036 0.000 1.181 200 A CA 1.595 53.587 52.037 -0.075 0.000 0.620 200 A CB -0.498 18.461 19.000 -0.069 0.000 0.819 200 A HN 0.291 nan 8.150 nan 0.000 0.442 201 A N -0.873 121.927 122.820 -0.033 0.000 1.930 201 A HA 0.049 4.371 4.320 0.003 0.000 0.217 201 A C 2.189 179.778 177.584 0.009 0.000 1.175 201 A CA 1.690 53.685 52.037 -0.070 0.000 0.627 201 A CB -0.710 18.190 19.000 -0.167 0.000 0.815 201 A HN 0.362 nan 8.150 nan 0.000 0.443 202 V N -0.987 118.977 119.914 0.083 0.000 2.591 202 V HA 0.276 4.398 4.120 0.003 0.000 0.249 202 V C 1.246 177.435 176.094 0.157 0.000 1.053 202 V CA 1.305 63.725 62.300 0.200 0.000 1.068 202 V CB -0.807 31.184 31.823 0.280 0.000 0.689 202 V HN 1.258 nan 8.190 nan 0.000 0.462 203 G N 0.400 109.259 108.800 0.099 0.000 3.445 203 G HA2 -0.109 3.853 3.960 0.003 0.000 0.686 203 G HA3 -0.109 3.853 3.960 0.003 0.000 0.686 203 G C -0.093 174.879 174.900 0.120 0.000 1.113 203 G CA -0.039 45.113 45.100 0.086 0.000 0.974 203 G HN 0.290 nan 8.290 nan 0.000 0.492 204 E N 0.986 121.229 120.200 0.071 0.000 2.118 204 E HA -0.090 4.261 4.350 0.003 0.000 0.195 204 E C 2.017 178.710 176.600 0.155 0.000 0.992 204 E CA 1.805 58.259 56.400 0.089 0.000 0.804 204 E CB 0.097 29.809 29.700 0.020 0.000 0.741 204 E HN 0.629 nan 8.360 nan 0.000 0.458 205 D N -0.068 120.400 120.400 0.114 0.000 2.117 205 D HA -0.132 4.510 4.640 0.003 0.000 0.198 205 D C 1.953 178.337 176.300 0.140 0.000 0.982 205 D CA 0.626 54.690 54.000 0.107 0.000 0.828 205 D CB -0.259 40.584 40.800 0.072 0.000 0.967 205 D HN 0.109 nan 8.370 nan 0.000 0.464 206 L N 0.086 121.403 121.223 0.158 0.000 2.056 206 L HA -0.083 4.258 4.340 0.003 0.000 0.207 206 L C 2.109 179.124 176.870 0.242 0.000 1.078 206 L CA 1.348 56.298 54.840 0.184 0.000 0.749 206 L CB -0.857 41.297 42.059 0.158 0.000 0.901 206 L HN -0.090 nan 8.230 nan 0.000 0.433 207 F N 0.276 120.313 119.950 0.145 0.000 2.069 207 F HA -0.304 4.224 4.527 0.002 0.000 0.298 207 F C 2.677 178.622 175.800 0.241 0.000 1.113 207 F CA 2.214 60.330 58.000 0.193 0.000 1.214 207 F CB -0.403 38.643 39.000 0.077 0.000 0.978 207 F HN 0.299 nan 8.300 nan 0.000 0.474 208 Q N 0.891 120.849 119.800 0.264 0.000 2.050 208 Q HA -0.258 4.083 4.340 0.003 0.000 0.202 208 Q C 2.248 178.294 176.000 0.077 0.000 0.980 208 Q CA 2.306 58.200 55.803 0.151 0.000 0.840 208 Q CB -0.685 28.137 28.738 0.140 0.000 0.898 208 Q HN 0.650 nan 8.270 nan 0.000 0.424 209 E N -0.878 119.374 120.200 0.086 0.000 2.058 209 E HA -0.227 4.124 4.350 0.003 0.000 0.194 209 E C 1.648 178.236 176.600 -0.021 0.000 0.997 209 E CA 1.271 57.706 56.400 0.058 0.000 0.801 209 E CB -0.309 29.463 29.700 0.120 0.000 0.746 209 E HN 0.451 nan 8.360 nan 0.000 0.450 210 A N -0.157 122.648 122.820 -0.024 0.000 2.067 210 A HA -0.123 4.198 4.320 0.003 0.000 0.219 210 A C 1.216 178.519 177.584 -0.468 0.000 1.158 210 A CA 1.400 53.289 52.037 -0.246 0.000 0.661 210 A CB -0.503 18.416 19.000 -0.136 0.000 0.801 210 A HN 0.370 nan 8.150 nan 0.000 0.452 211 H N -1.074 117.858 119.070 -0.229 0.000 2.594 211 H HA 0.230 4.787 4.556 0.002 0.000 0.279 211 H C 1.518 176.764 175.328 -0.137 0.000 1.042 211 H CA 0.083 56.002 56.048 -0.215 0.000 1.177 211 H CB 0.322 29.886 29.762 -0.330 0.000 1.524 211 H HN 0.587 nan 8.280 nan 0.000 0.537 212 E N 0.204 120.372 120.200 -0.053 0.000 2.085 212 E HA -0.152 4.199 4.350 0.003 0.000 0.194 212 E C 1.680 178.239 176.600 -0.068 0.000 0.994 212 E CA 1.451 57.823 56.400 -0.047 0.000 0.801 212 E CB 0.197 29.869 29.700 -0.046 0.000 0.743 212 E HN 0.256 nan 8.360 nan 0.000 0.453 213 V N 0.908 120.771 119.914 -0.085 0.000 2.323 213 V HA -0.200 3.922 4.120 0.003 0.000 0.244 213 V C 2.230 178.253 176.094 -0.119 0.000 1.041 213 V CA 1.205 63.467 62.300 -0.062 0.000 1.025 213 V CB -0.251 31.554 31.823 -0.029 0.000 0.656 213 V HN 0.232 nan 8.190 nan 0.000 0.451 214 I N -0.249 120.259 120.570 -0.104 0.000 2.394 214 I HA -0.151 4.021 4.170 0.003 0.000 0.251 214 I C 1.945 177.963 176.117 -0.165 0.000 1.136 214 I CA 1.553 62.774 61.300 -0.133 0.000 1.425 214 I CB -0.271 37.715 38.000 -0.024 0.000 1.079 214 I HN 0.176 nan 8.210 nan 0.000 0.425 215 L N 0.523 121.684 121.223 -0.103 0.000 2.465 215 L HA -0.103 4.239 4.340 0.003 0.000 0.224 215 L C 1.771 178.544 176.870 -0.161 0.000 1.145 215 L CA 0.995 55.778 54.840 -0.094 0.000 0.834 215 L CB -0.489 41.550 42.059 -0.034 0.000 0.944 215 L HN 0.349 nan 8.230 nan 0.000 0.451 216 K N -1.101 119.151 120.400 -0.247 0.000 2.478 216 K HA 0.316 4.637 4.320 0.003 0.000 0.205 216 K C 1.440 177.642 176.600 -0.662 0.000 1.033 216 K CA 0.440 56.536 56.287 -0.318 0.000 1.091 216 K CB 0.464 32.839 32.500 -0.208 0.000 0.844 216 K HN -0.031 nan 8.250 nan 0.000 0.507 217 A N 2.462 124.803 122.820 -0.798 0.000 1.978 217 A HA -0.163 4.159 4.320 0.003 0.000 0.220 217 A C 1.854 178.956 177.584 -0.803 0.000 1.170 217 A CA 1.313 52.601 52.037 -1.248 0.000 0.636 217 A CB -0.344 18.236 19.000 -0.700 0.000 0.810 217 A HN 0.381 nan 8.150 nan 0.000 0.448 218 K N -0.292 119.843 120.400 -0.442 0.000 2.152 218 K HA -0.139 4.183 4.320 0.003 0.000 0.206 218 K C 0.455 176.955 176.600 -0.168 0.000 1.048 218 K CA 1.368 57.514 56.287 -0.234 0.000 0.933 218 K CB -0.198 32.206 32.500 -0.159 0.000 0.721 218 K HN 0.449 nan 8.250 nan 0.000 0.447 219 D N -0.055 120.213 120.400 -0.220 0.000 2.328 219 D HA 0.030 4.672 4.640 0.003 0.000 0.221 219 D C 0.114 176.433 176.300 0.032 0.000 1.072 219 D CA 0.138 54.084 54.000 -0.090 0.000 0.850 219 D CB -0.135 40.614 40.800 -0.086 0.000 0.922 219 D HN 0.083 nan 8.370 nan 0.000 0.516 220 F N 2.061 121.998 119.950 -0.021 0.000 2.578 220 F HA 0.105 4.633 4.527 0.002 0.000 0.376 220 F C -1.454 174.396 175.800 0.084 0.000 1.085 220 F CA -1.896 56.113 58.000 0.016 0.000 1.260 220 F CB 0.295 39.288 39.000 -0.012 0.000 1.095 220 F HN -0.239 nan 8.300 nan 0.000 0.573 221 P HA 0.103 nan 4.420 nan 0.000 0.275 221 P C -2.435 174.986 177.300 0.203 0.000 1.227 221 P CA -1.190 62.020 63.100 0.183 0.000 0.781 221 P CB -0.104 31.669 31.700 0.122 0.000 0.906 222 P HA 0.024 nan 4.420 nan 0.000 0.267 222 P C -0.327 176.891 177.300 -0.137 0.000 1.200 222 P CA 0.081 63.168 63.100 -0.022 0.000 0.772 222 P CB 0.329 32.013 31.700 -0.027 0.000 0.855 223 A N 2.497 125.032 122.820 -0.475 0.000 2.466 223 A HA 0.049 4.371 4.320 0.003 0.000 0.238 223 A C 0.625 178.084 177.584 -0.209 0.000 1.074 223 A CA -0.207 51.540 52.037 -0.484 0.000 0.774 223 A CB -0.213 18.230 19.000 -0.928 0.000 1.015 223 A HN 0.654 nan 8.150 nan 0.000 0.498 224 D N 1.560 121.890 120.400 -0.115 0.000 2.424 224 D HA 0.096 4.737 4.640 0.003 0.000 0.244 224 D C -1.565 174.695 176.300 -0.066 0.000 1.134 224 D CA -1.263 52.700 54.000 -0.061 0.000 0.881 224 D CB 0.993 41.777 40.800 -0.027 0.000 1.191 224 D HN 0.126 nan 8.370 nan 0.000 0.445 225 P HA -0.105 nan 4.420 nan 0.000 0.218 225 P C 1.088 178.372 177.300 -0.026 0.000 1.148 225 P CA 1.318 64.397 63.100 -0.036 0.000 0.822 225 P CB 0.234 31.920 31.700 -0.024 0.000 0.784 226 T N -0.986 113.556 114.554 -0.021 0.000 2.851 226 T HA 0.011 4.363 4.350 0.003 0.000 0.262 226 T C 1.805 176.497 174.700 -0.012 0.000 1.043 226 T CA 0.784 62.875 62.100 -0.014 0.000 1.140 226 T CB -0.739 68.123 68.868 -0.011 0.000 0.872 226 T HN 0.063 nan 8.240 nan 0.000 0.446 227 I N 1.314 121.876 120.570 -0.014 0.000 2.179 227 I HA -0.203 3.968 4.170 0.003 0.000 0.242 227 I C 2.666 178.785 176.117 0.003 0.000 1.088 227 I CA 1.375 62.676 61.300 0.002 0.000 1.357 227 I CB -0.357 37.655 38.000 0.019 0.000 1.051 227 I HN 0.213 nan 8.210 nan 0.000 0.409 228 K N 1.017 121.391 120.400 -0.043 0.000 2.032 228 K HA -0.300 4.021 4.320 0.003 0.000 0.209 228 K C 2.237 178.844 176.600 0.012 0.000 1.048 228 K CA 1.889 58.151 56.287 -0.041 0.000 0.927 228 K CB -0.209 32.243 32.500 -0.080 0.000 0.712 228 K HN 0.311 nan 8.250 nan 0.000 0.441 229 Q N 0.593 120.396 119.800 0.004 0.000 2.084 229 Q HA -0.195 4.147 4.340 0.003 0.000 0.202 229 Q C 1.774 177.784 176.000 0.017 0.000 0.978 229 Q CA 1.794 57.605 55.803 0.012 0.000 0.844 229 Q CB 0.094 28.833 28.738 0.002 0.000 0.898 229 Q HN 0.302 nan 8.270 nan 0.000 0.426 230 K N -0.079 120.328 120.400 0.012 0.000 2.103 230 K HA -0.048 4.274 4.320 0.003 0.000 0.204 230 K C 2.107 178.722 176.600 0.025 0.000 1.052 230 K CA 0.908 57.199 56.287 0.007 0.000 0.945 230 K CB 0.054 32.546 32.500 -0.013 0.000 0.722 230 K HN 0.253 nan 8.250 nan 0.000 0.443 231 L N 0.149 121.406 121.223 0.056 0.000 2.240 231 L HA -0.077 4.264 4.340 0.003 0.000 0.211 231 L C 2.423 179.336 176.870 0.072 0.000 1.106 231 L CA 0.243 55.141 54.840 0.097 0.000 0.793 231 L CB -0.185 41.985 42.059 0.185 0.000 0.927 231 L HN 0.209 nan 8.230 nan 0.000 0.446 232 M N 0.952 120.598 119.600 0.077 0.000 2.073 232 M HA -0.138 4.344 4.480 0.003 0.000 0.258 232 M C -0.718 175.619 176.300 0.062 0.000 1.070 232 M CA 2.372 57.730 55.300 0.096 0.000 1.103 232 M CB -1.148 31.511 32.600 0.098 0.000 1.321 232 M HN -0.043 nan 8.290 nan 0.000 0.405 233 P HA -0.072 nan 4.420 nan 0.000 0.220 233 P C 1.067 178.367 177.300 0.001 0.000 1.152 233 P CA 1.081 64.193 63.100 0.021 0.000 0.812 233 P CB -0.217 31.491 31.700 0.014 0.000 0.792 234 R N -0.288 120.211 120.500 -0.001 0.000 2.081 234 R HA -0.025 4.317 4.340 0.003 0.000 0.235 234 R C 2.145 178.388 176.300 -0.094 0.000 1.131 234 R CA 1.039 57.129 56.100 -0.017 0.000 0.960 234 R CB -1.750 28.572 30.300 0.036 0.000 0.856 234 R HN 0.175 nan 8.270 nan 0.000 0.436 235 V N 1.743 121.568 119.914 -0.148 0.000 2.379 235 V HA -0.163 3.959 4.120 0.003 0.000 0.245 235 V C 2.523 178.492 176.094 -0.209 0.000 1.044 235 V CA 1.348 63.426 62.300 -0.370 0.000 1.036 235 V CB -0.453 31.023 31.823 -0.579 0.000 0.664 235 V HN 0.180 nan 8.190 nan 0.000 0.453 236 L N 0.216 121.426 121.223 -0.021 0.000 2.083 236 L HA -0.145 4.196 4.340 0.003 0.000 0.209 236 L C 2.619 179.487 176.870 -0.003 0.000 1.083 236 L CA 1.565 56.437 54.840 0.052 0.000 0.752 236 L CB -0.735 41.368 42.059 0.073 0.000 0.899 236 L HN 0.370 nan 8.230 nan 0.000 0.433 237 A N -0.902 121.899 122.820 -0.031 0.000 2.067 237 A HA -0.165 4.156 4.320 0.003 0.000 0.217 237 A C 2.176 179.722 177.584 -0.063 0.000 1.156 237 A CA 1.156 53.172 52.037 -0.036 0.000 0.683 237 A CB -0.278 18.705 19.000 -0.029 0.000 0.808 237 A HN 0.316 nan 8.150 nan 0.000 0.455 238 M N -0.497 119.034 119.600 -0.115 0.000 2.236 238 M HA 0.067 4.549 4.480 0.003 0.000 0.266 238 M C 1.384 177.594 176.300 -0.150 0.000 1.070 238 M CA 1.345 56.551 55.300 -0.157 0.000 1.137 238 M CB -0.154 32.285 32.600 -0.269 0.000 1.378 238 M HN 0.269 nan 8.290 nan 0.000 0.426 239 I N 0.454 120.937 120.570 -0.146 0.000 2.617 239 I HA -0.068 4.104 4.170 0.003 0.000 0.256 239 I C 1.315 177.424 176.117 -0.014 0.000 1.167 239 I CA 0.493 61.737 61.300 -0.092 0.000 1.469 239 I CB -1.563 36.423 38.000 -0.024 0.000 1.098 239 I HN 0.381 nan 8.210 nan 0.000 0.436 240 R N 0.000 120.500 120.500 -0.000 0.000 2.786 240 R HA 0.000 4.342 4.340 0.003 0.000 0.208 240 R CA 0.000 56.109 56.100 0.015 0.000 0.921 240 R CB 0.000 30.301 30.300 0.002 0.000 0.687 240 R HN 0.000 nan 8.270 nan 0.000 0.535