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 3oca_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVLSIVTVPD KRLSLCSEEV EKVDQSIRKL VDDMFETMHA NQGLGLAAVQ DATA SEQUENCE VGVHKRILVM NVPEXXXXXX XXENVEDKIE GYELYGGPYC IINPKIVDIS DATA SEQUENCE QEKVKLKEGC LSVPGYFDYI VRPQRIAVQY LDYNGNECII KAQGWLARCL DATA SEQUENCE QHEIDHLNGT VFLKYLSKFK RDFAIEKVKK KERTDLI 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 0.000 174.626 174.600 0.043 0.000 1.055 2 S CA 0.000 58.225 58.200 0.041 0.000 1.107 2 S CB 0.000 63.220 63.200 0.033 0.000 0.593 3 V N 6.052 125.988 119.914 0.038 0.000 2.368 3 V HA 0.406 4.524 4.120 -0.003 0.000 0.266 3 V C 0.215 176.322 176.094 0.022 0.000 1.045 3 V CA -0.269 62.052 62.300 0.036 0.000 0.899 3 V CB 0.468 32.312 31.823 0.036 0.000 1.006 3 V HN 0.740 nan 8.190 nan 0.000 0.470 4 L N 3.464 124.696 121.223 0.017 0.000 2.421 4 L HA 0.450 4.789 4.340 -0.003 0.000 0.263 4 L C 0.806 177.675 176.870 -0.001 0.000 1.122 4 L CA -0.170 54.672 54.840 0.004 0.000 0.804 4 L CB 1.127 43.183 42.059 -0.004 0.000 1.150 4 L HN 0.476 nan 8.230 nan 0.000 0.457 5 S N 1.348 117.045 115.700 -0.006 0.000 2.564 5 S HA 0.409 4.877 4.470 -0.003 0.000 0.278 5 S C -0.119 174.470 174.600 -0.019 0.000 1.333 5 S CA -0.363 57.832 58.200 -0.009 0.000 1.048 5 S CB 0.388 63.583 63.200 -0.008 0.000 0.900 5 S HN 0.267 nan 8.310 nan 0.000 0.505 6 I N 3.031 123.590 120.570 -0.018 0.000 2.336 6 I HA 0.224 4.392 4.170 -0.003 0.000 0.292 6 I C -0.280 175.820 176.117 -0.029 0.000 0.991 6 I CA -0.726 60.557 61.300 -0.029 0.000 1.227 6 I CB 1.375 39.363 38.000 -0.021 0.000 1.366 6 I HN 0.251 nan 8.210 nan 0.000 0.466 7 V N 5.505 125.393 119.914 -0.043 0.000 2.585 7 V HA 0.141 4.260 4.120 -0.003 0.000 0.296 7 V C 0.638 176.719 176.094 -0.022 0.000 1.035 7 V CA -0.019 62.260 62.300 -0.035 0.000 1.084 7 V CB 0.686 32.479 31.823 -0.051 0.000 0.953 7 V HN 0.885 nan 8.190 nan 0.000 0.483 8 T N 1.522 116.070 114.554 -0.010 0.000 2.908 8 T HA 0.670 5.018 4.350 -0.003 0.000 0.290 8 T C -0.286 174.413 174.700 -0.002 0.000 1.034 8 T CA -0.754 61.346 62.100 -0.000 0.000 1.010 8 T CB 1.683 70.550 68.868 -0.002 0.000 1.068 8 T HN 0.806 nan 8.240 nan 0.000 0.481 9 V N 0.311 120.225 119.914 0.000 0.000 2.901 9 V HA 0.332 4.450 4.120 -0.003 0.000 0.307 9 V C -1.656 174.421 176.094 -0.028 0.000 1.084 9 V CA -1.067 61.223 62.300 -0.017 0.000 1.184 9 V CB -0.334 31.468 31.823 -0.035 0.000 0.941 9 V HN 0.896 nan 8.190 nan 0.000 0.493 10 P HA 0.133 nan 4.420 nan 0.000 0.258 10 P C 0.157 177.447 177.300 -0.016 0.000 1.416 10 P CA -0.225 62.857 63.100 -0.030 0.000 0.927 10 P CB -0.078 31.601 31.700 -0.036 0.000 1.444 11 D N 1.687 122.082 120.400 -0.008 0.000 2.772 11 D HA -0.105 4.533 4.640 -0.003 0.000 0.227 11 D C 1.518 177.826 176.300 0.013 0.000 1.114 11 D CA 0.651 54.653 54.000 0.002 0.000 0.832 11 D CB 0.950 41.752 40.800 0.004 0.000 1.154 11 D HN 0.071 nan 8.370 nan 0.000 0.514 12 K N 4.637 125.046 120.400 0.014 0.000 2.360 12 K HA -0.164 4.154 4.320 -0.003 0.000 0.201 12 K C 2.133 178.762 176.600 0.050 0.000 1.046 12 K CA 1.219 57.517 56.287 0.019 0.000 0.945 12 K CB -0.324 32.181 32.500 0.008 0.000 0.750 12 K HN 0.573 nan 8.250 nan 0.000 0.464 13 R N -0.238 120.309 120.500 0.079 0.000 2.152 13 R HA 0.109 4.447 4.340 -0.003 0.000 0.232 13 R C 2.221 178.645 176.300 0.207 0.000 1.117 13 R CA 1.191 57.402 56.100 0.184 0.000 0.981 13 R CB -0.445 29.952 30.300 0.161 0.000 0.870 13 R HN 0.389 nan 8.270 nan 0.000 0.451 14 L N 0.038 121.319 121.223 0.097 0.000 2.362 14 L HA -0.093 4.245 4.340 -0.003 0.000 0.219 14 L C 1.664 178.590 176.870 0.094 0.000 1.134 14 L CA 0.832 55.727 54.840 0.090 0.000 0.807 14 L CB -0.069 42.030 42.059 0.068 0.000 0.927 14 L HN 0.092 nan 8.230 nan 0.000 0.447 15 S N -0.586 115.155 115.700 0.068 0.000 2.548 15 S HA 0.238 4.706 4.470 -0.003 0.000 0.215 15 S C 0.732 175.352 174.600 0.034 0.000 0.976 15 S CA -0.078 58.142 58.200 0.033 0.000 0.908 15 S CB 0.105 63.307 63.200 0.003 0.000 0.781 15 S HN 0.152 nan 8.310 nan 0.000 0.519 16 L N 2.075 123.336 121.223 0.064 0.000 2.334 16 L HA 0.381 4.719 4.340 -0.003 0.000 0.277 16 L C 0.692 177.597 176.870 0.058 0.000 1.075 16 L CA -1.045 53.792 54.840 -0.005 0.000 0.804 16 L CB 0.630 42.580 42.059 -0.181 0.000 1.174 16 L HN 0.275 nan 8.230 nan 0.000 0.438 17 C N 0.457 119.766 119.300 0.014 0.000 2.689 17 C HA 0.440 4.898 4.460 -0.003 0.000 0.409 17 C C 0.792 175.828 174.990 0.077 0.000 1.293 17 C CA -0.817 58.228 59.018 0.046 0.000 2.136 17 C CB 0.297 28.048 27.740 0.017 0.000 2.719 17 C HN 0.761 nan 8.230 nan 0.000 0.644 18 S N 1.706 117.469 115.700 0.105 0.000 2.578 18 S HA 0.430 4.898 4.470 -0.003 0.000 0.283 18 S C -0.054 174.589 174.600 0.073 0.000 1.195 18 S CA -0.337 57.938 58.200 0.125 0.000 1.050 18 S CB 0.729 63.994 63.200 0.108 0.000 1.012 18 S HN 0.836 nan 8.310 nan 0.000 0.511 19 E N 1.616 121.858 120.200 0.070 0.000 2.319 19 E HA 0.195 4.544 4.350 -0.003 0.000 0.268 19 E C -0.147 176.476 176.600 0.038 0.000 1.050 19 E CA -0.531 55.895 56.400 0.043 0.000 0.878 19 E CB 0.715 30.436 29.700 0.036 0.000 1.066 19 E HN 0.537 nan 8.360 nan 0.000 0.406 20 E N 0.640 120.858 120.200 0.031 0.000 2.481 20 E HA 0.006 4.355 4.350 -0.003 0.000 0.263 20 E C -0.858 175.758 176.600 0.026 0.000 0.992 20 E CA 0.082 56.499 56.400 0.029 0.000 0.938 20 E CB 0.572 30.287 29.700 0.025 0.000 0.933 20 E HN 0.105 nan 8.360 nan 0.000 0.453 21 V N 5.768 125.698 119.914 0.027 0.000 2.432 21 V HA 0.024 4.143 4.120 -0.003 0.000 0.271 21 V C 1.131 177.236 176.094 0.018 0.000 1.046 21 V CA -0.211 62.102 62.300 0.020 0.000 0.945 21 V CB 1.236 33.070 31.823 0.020 0.000 0.992 21 V HN 0.759 nan 8.190 nan 0.000 0.471 22 E N 3.534 123.741 120.200 0.013 0.000 2.076 22 E HA 0.029 4.377 4.350 -0.003 0.000 0.190 22 E C 0.891 177.496 176.600 0.008 0.000 0.979 22 E CA 1.082 57.488 56.400 0.010 0.000 0.807 22 E CB 0.143 29.848 29.700 0.008 0.000 0.761 22 E HN 0.727 nan 8.360 nan 0.000 0.454 23 K N 0.708 121.110 120.400 0.004 0.000 2.513 23 K HA 0.447 4.766 4.320 -0.003 0.000 0.251 23 K C -0.662 175.933 176.600 -0.008 0.000 0.939 23 K CA -0.523 55.764 56.287 -0.001 0.000 0.793 23 K CB 1.685 34.183 32.500 -0.003 0.000 1.241 23 K HN -0.090 nan 8.250 nan 0.000 0.431 24 V N 4.582 124.490 119.914 -0.010 0.000 2.287 24 V HA 0.172 4.290 4.120 -0.003 0.000 0.246 24 V C -0.038 176.027 176.094 -0.048 0.000 1.165 24 V CA -0.481 61.802 62.300 -0.029 0.000 1.088 24 V CB -0.772 31.037 31.823 -0.023 0.000 1.242 24 V HN 0.997 nan 8.190 nan 0.000 0.497 25 D N 2.669 123.039 120.400 -0.049 0.000 2.588 25 D HA 0.161 4.799 4.640 -0.003 0.000 0.268 25 D C 1.313 177.571 176.300 -0.071 0.000 1.176 25 D CA -0.622 53.349 54.000 -0.049 0.000 1.080 25 D CB 0.523 41.306 40.800 -0.028 0.000 1.186 25 D HN 0.296 nan 8.370 nan 0.000 0.619 26 Q N -0.213 119.555 119.800 -0.054 0.000 2.170 26 Q HA -0.189 4.149 4.340 -0.003 0.000 0.203 26 Q C 1.500 177.471 176.000 -0.049 0.000 0.976 26 Q CA 2.119 57.888 55.803 -0.056 0.000 0.858 26 Q CB -0.326 28.395 28.738 -0.028 0.000 0.907 26 Q HN 0.456 nan 8.270 nan 0.000 0.433 27 S N 0.386 116.065 115.700 -0.035 0.000 2.402 27 S HA -0.097 4.372 4.470 -0.003 0.000 0.229 27 S C 1.954 176.535 174.600 -0.033 0.000 1.021 27 S CA 0.804 58.989 58.200 -0.024 0.000 0.974 27 S CB -0.273 62.918 63.200 -0.015 0.000 0.800 27 S HN 0.399 nan 8.310 nan 0.000 0.484 28 I N 2.122 122.661 120.570 -0.051 0.000 2.233 28 I HA 0.001 4.169 4.170 -0.003 0.000 0.243 28 I C 2.874 178.937 176.117 -0.090 0.000 1.093 28 I CA 1.083 62.347 61.300 -0.059 0.000 1.380 28 I CB -1.253 36.711 38.000 -0.059 0.000 1.067 28 I HN 0.333 nan 8.210 nan 0.000 0.413 29 R N 1.221 121.617 120.500 -0.173 0.000 2.105 29 R HA -0.200 4.138 4.340 -0.003 0.000 0.239 29 R C 2.542 178.820 176.300 -0.037 0.000 1.135 29 R CA 2.239 58.175 56.100 -0.274 0.000 0.967 29 R CB -0.481 29.512 30.300 -0.511 0.000 0.861 29 R HN 0.432 nan 8.270 nan 0.000 0.442 30 K N 1.069 121.461 120.400 -0.014 0.000 2.026 30 K HA -0.114 4.205 4.320 -0.003 0.000 0.208 30 K C 1.922 178.549 176.600 0.043 0.000 1.048 30 K CA 1.570 57.878 56.287 0.035 0.000 0.929 30 K CB -0.997 31.515 32.500 0.019 0.000 0.713 30 K HN 0.109 nan 8.250 nan 0.000 0.439 31 L N 0.729 121.961 121.223 0.015 0.000 2.042 31 L HA -0.080 4.258 4.340 -0.003 0.000 0.210 31 L C 2.436 179.316 176.870 0.017 0.000 1.076 31 L CA 1.635 56.480 54.840 0.008 0.000 0.749 31 L CB -0.376 41.675 42.059 -0.013 0.000 0.893 31 L HN 0.191 nan 8.230 nan 0.000 0.432 32 V N -0.073 119.863 119.914 0.038 0.000 2.358 32 V HA -0.258 3.860 4.120 -0.003 0.000 0.246 32 V C 2.308 178.508 176.094 0.177 0.000 1.047 32 V CA 1.822 64.156 62.300 0.057 0.000 1.035 32 V CB -0.802 31.117 31.823 0.159 0.000 0.658 32 V HN 0.443 nan 8.190 nan 0.000 0.452 33 D N 0.303 120.871 120.400 0.279 0.000 2.116 33 D HA -0.195 4.444 4.640 -0.003 0.000 0.193 33 D C 1.885 178.309 176.300 0.207 0.000 0.998 33 D CA 1.693 55.876 54.000 0.304 0.000 0.836 33 D CB -0.391 40.542 40.800 0.222 0.000 0.951 33 D HN 0.413 nan 8.370 nan 0.000 0.449 34 D N -0.131 120.340 120.400 0.119 0.000 2.144 34 D HA -0.078 4.561 4.640 -0.003 0.000 0.199 34 D C 2.218 178.554 176.300 0.061 0.000 0.984 34 D CA 0.567 54.614 54.000 0.078 0.000 0.834 34 D CB -0.236 40.590 40.800 0.043 0.000 0.955 34 D HN 0.263 nan 8.370 nan 0.000 0.465 35 M N -0.742 118.868 119.600 0.016 0.000 2.132 35 M HA -0.089 4.390 4.480 -0.003 0.000 0.263 35 M C 1.991 178.276 176.300 -0.025 0.000 1.065 35 M CA 1.079 56.348 55.300 -0.051 0.000 1.122 35 M CB -0.281 32.230 32.600 -0.148 0.000 1.365 35 M HN -0.035 nan 8.290 nan 0.000 0.411 36 F N 0.881 120.864 119.950 0.056 0.000 2.069 36 F HA -0.261 4.265 4.527 -0.002 0.000 0.298 36 F C 3.144 178.982 175.800 0.063 0.000 1.113 36 F CA 1.762 59.794 58.000 0.053 0.000 1.214 36 F CB -0.800 38.219 39.000 0.032 0.000 0.978 36 F HN 0.300 nan 8.300 nan 0.000 0.474 37 E N -0.119 120.232 120.200 0.251 0.000 2.077 37 E HA -0.196 4.152 4.350 -0.003 0.000 0.193 37 E C 1.894 178.584 176.600 0.151 0.000 0.989 37 E CA 1.916 58.419 56.400 0.171 0.000 0.800 37 E CB -1.574 28.196 29.700 0.117 0.000 0.746 37 E HN 0.407 nan 8.360 nan 0.000 0.452 38 T N 0.051 114.670 114.554 0.108 0.000 2.821 38 T HA -0.062 4.287 4.350 -0.003 0.000 0.267 38 T C 2.110 176.855 174.700 0.074 0.000 1.046 38 T CA 1.460 63.602 62.100 0.069 0.000 1.139 38 T CB -0.222 68.665 68.868 0.032 0.000 0.871 38 T HN 0.448 nan 8.240 nan 0.000 0.454 39 M N 0.257 119.917 119.600 0.100 0.000 2.123 39 M HA -0.119 4.360 4.480 -0.003 0.000 0.263 39 M C 2.398 178.778 176.300 0.133 0.000 1.069 39 M CA 1.559 56.920 55.300 0.103 0.000 1.133 39 M CB -0.288 32.382 32.600 0.117 0.000 1.356 39 M HN 0.306 nan 8.290 nan 0.000 0.415 40 H N -0.053 119.069 119.070 0.088 0.000 2.319 40 H HA -0.154 4.401 4.556 -0.003 0.000 0.299 40 H C 1.742 177.094 175.328 0.039 0.000 1.092 40 H CA 2.007 58.092 56.048 0.062 0.000 1.302 40 H CB 0.077 29.875 29.762 0.060 0.000 1.373 40 H HN 0.529 nan 8.280 nan 0.000 0.497 41 A N 0.535 123.401 122.820 0.076 0.000 2.019 41 A HA -0.123 4.196 4.320 -0.003 0.000 0.219 41 A C 1.964 179.530 177.584 -0.030 0.000 1.164 41 A CA 1.328 53.370 52.037 0.008 0.000 0.644 41 A CB -0.148 18.884 19.000 0.055 0.000 0.805 41 A HN 0.518 nan 8.150 nan 0.000 0.449 42 N N -1.314 117.378 118.700 -0.013 0.000 2.230 42 N HA 0.205 4.944 4.740 -0.003 0.000 0.202 42 N C 0.689 176.186 175.510 -0.023 0.000 1.119 42 N CA 0.985 54.028 53.050 -0.012 0.000 0.851 42 N CB 0.688 39.179 38.487 0.007 0.000 0.990 42 N HN 0.680 nan 8.380 nan 0.000 0.497 43 Q N -0.543 119.223 119.800 -0.057 0.000 2.504 43 Q HA -0.102 4.237 4.340 -0.003 0.000 0.274 43 Q C 0.320 176.305 176.000 -0.026 0.000 1.103 43 Q CA 1.045 56.809 55.803 -0.065 0.000 0.962 43 Q CB -2.523 26.182 28.738 -0.055 0.000 1.322 43 Q HN 0.500 nan 8.270 nan 0.000 0.500 44 G N -1.211 107.589 108.800 -0.000 0.000 2.412 44 G HA2 0.661 4.620 3.960 -0.003 0.000 0.318 44 G HA3 0.661 4.620 3.960 -0.003 0.000 0.318 44 G C 0.988 175.904 174.900 0.028 0.000 1.146 44 G CA -0.190 44.918 45.100 0.013 0.000 0.882 44 G HN 0.684 nan 8.290 nan 0.000 0.501 45 L N 0.608 121.838 121.223 0.013 0.000 2.477 45 L HA 0.336 4.675 4.340 -0.003 0.000 0.220 45 L C 1.338 178.249 176.870 0.068 0.000 1.106 45 L CA 0.613 55.474 54.840 0.036 0.000 0.851 45 L CB 0.055 42.112 42.059 -0.003 0.000 0.994 45 L HN 0.633 nan 8.230 nan 0.000 0.462 46 G N -0.208 108.624 108.800 0.053 0.000 2.698 46 G HA2 0.586 4.544 3.960 -0.003 0.000 0.293 46 G HA3 0.586 4.544 3.960 -0.003 0.000 0.293 46 G C -2.288 172.648 174.900 0.060 0.000 1.437 46 G CA -0.315 44.826 45.100 0.069 0.000 0.852 46 G HN -0.184 nan 8.290 nan 0.000 0.499 47 L N 0.291 121.534 121.223 0.034 0.000 2.611 47 L HA 0.800 5.138 4.340 -0.003 0.000 0.260 47 L C -0.261 176.583 176.870 -0.043 0.000 0.924 47 L CA -0.307 54.525 54.840 -0.013 0.000 0.901 47 L CB 1.843 43.876 42.059 -0.044 0.000 1.369 47 L HN 1.224 nan 8.230 nan 0.000 0.415 48 A N 2.916 125.688 122.820 -0.079 0.000 2.306 48 A HA 0.794 5.112 4.320 -0.003 0.000 0.330 48 A C 0.989 178.502 177.584 -0.117 0.000 1.146 48 A CA 0.044 52.037 52.037 -0.074 0.000 0.827 48 A CB 1.363 20.342 19.000 -0.035 0.000 1.178 48 A HN 1.265 nan 8.150 nan 0.000 0.490 49 A N 1.149 123.915 122.820 -0.090 0.000 1.972 49 A HA -0.032 4.287 4.320 -0.003 0.000 0.219 49 A C 2.002 179.498 177.584 -0.147 0.000 1.169 49 A CA 1.951 53.928 52.037 -0.101 0.000 0.635 49 A CB -0.836 18.121 19.000 -0.072 0.000 0.810 49 A HN 1.552 nan 8.150 nan 0.000 0.446 50 V N 0.143 119.957 119.914 -0.167 0.000 2.490 50 V HA -0.289 3.830 4.120 -0.003 0.000 0.250 50 V C 2.249 178.205 176.094 -0.230 0.000 1.061 50 V CA 2.526 64.671 62.300 -0.258 0.000 1.064 50 V CB -0.656 31.062 31.823 -0.175 0.000 0.670 50 V HN 0.732 nan 8.190 nan 0.000 0.461 51 Q N -0.129 119.536 119.800 -0.225 0.000 2.364 51 Q HA -0.069 4.269 4.340 -0.003 0.000 0.207 51 Q C 1.580 177.499 176.000 -0.135 0.000 0.970 51 Q CA 1.662 57.343 55.803 -0.204 0.000 0.888 51 Q CB -0.093 28.491 28.738 -0.257 0.000 0.951 51 Q HN 0.788 nan 8.270 nan 0.000 0.469 52 V N -4.477 115.360 119.914 -0.128 0.000 3.121 52 V HA 0.551 4.669 4.120 -0.003 0.000 0.344 52 V C 0.815 176.847 176.094 -0.103 0.000 1.390 52 V CA 0.251 62.496 62.300 -0.093 0.000 1.177 52 V CB -0.011 31.771 31.823 -0.068 0.000 1.163 52 V HN 0.291 nan 8.190 nan 0.000 0.484 53 G N -0.042 108.666 108.800 -0.153 0.000 2.141 53 G HA2 -0.185 3.774 3.960 -0.003 0.000 0.242 53 G HA3 -0.185 3.774 3.960 -0.003 0.000 0.242 53 G C -0.054 174.721 174.900 -0.207 0.000 0.982 53 G CA 0.027 45.028 45.100 -0.165 0.000 0.662 53 G HN 0.936 nan 8.290 nan 0.000 0.527 54 V N 0.759 120.533 119.914 -0.234 0.000 2.409 54 V HA 0.454 4.573 4.120 -0.003 0.000 0.291 54 V C 0.152 176.118 176.094 -0.214 0.000 1.020 54 V CA -0.853 61.350 62.300 -0.160 0.000 0.848 54 V CB 1.406 33.184 31.823 -0.076 0.000 0.990 54 V HN 0.372 nan 8.190 nan 0.000 0.430 55 H N 3.637 122.703 119.070 -0.006 0.000 2.799 55 H HA 0.416 4.971 4.556 -0.001 0.000 0.225 55 H C 0.011 175.339 175.328 0.001 0.000 1.904 55 H CA 0.087 56.134 56.048 -0.002 0.000 1.344 55 H CB -0.023 29.739 29.762 -0.000 0.000 1.744 55 H HN 0.474 nan 8.280 nan 0.000 0.542 56 K N 0.708 121.143 120.400 0.058 0.000 2.435 56 K HA 0.399 4.718 4.320 -0.003 0.000 0.251 56 K C -0.160 176.459 176.600 0.030 0.000 0.954 56 K CA -1.036 55.277 56.287 0.044 0.000 0.820 56 K CB 2.288 34.801 32.500 0.022 0.000 1.292 56 K HN 0.305 nan 8.250 nan 0.000 0.436 57 R N 2.324 122.845 120.500 0.035 0.000 3.268 57 R HA 0.269 4.607 4.340 -0.003 0.000 0.217 57 R C -0.545 175.770 176.300 0.024 0.000 1.568 57 R CA 0.231 56.352 56.100 0.034 0.000 1.322 57 R CB -0.617 29.707 30.300 0.041 0.000 1.280 57 R HN 0.360 nan 8.270 nan 0.000 0.667 58 I N 3.359 123.934 120.570 0.008 0.000 2.569 58 I HA 0.339 4.507 4.170 -0.003 0.000 0.290 58 I C -0.863 175.237 176.117 -0.029 0.000 1.088 58 I CA -1.165 60.130 61.300 -0.008 0.000 1.047 58 I CB 1.920 39.908 38.000 -0.020 0.000 1.237 58 I HN 0.221 nan 8.210 nan 0.000 0.421 59 L N 6.148 127.346 121.223 -0.042 0.000 2.415 59 L HA 0.988 5.326 4.340 -0.003 0.000 0.256 59 L C -1.015 175.790 176.870 -0.108 0.000 1.010 59 L CA -0.832 53.972 54.840 -0.061 0.000 0.826 59 L CB 1.955 44.003 42.059 -0.017 0.000 1.405 59 L HN 0.352 nan 8.230 nan 0.000 0.410 60 V N -0.589 119.236 119.914 -0.148 0.000 2.914 60 V HA 0.821 4.940 4.120 -0.003 0.000 0.314 60 V C -0.454 175.624 176.094 -0.027 0.000 1.084 60 V CA -0.658 61.513 62.300 -0.214 0.000 0.963 60 V CB 1.922 33.311 31.823 -0.723 0.000 1.025 60 V HN 0.962 nan 8.190 nan 0.000 0.432 61 M N 3.004 122.682 119.600 0.129 0.000 2.470 61 M HA 0.535 5.013 4.480 -0.003 0.000 0.285 61 M C -1.542 174.949 176.300 0.320 0.000 1.213 61 M CA -0.388 55.030 55.300 0.196 0.000 0.901 61 M CB 2.509 35.210 32.600 0.168 0.000 1.718 61 M HN 0.871 nan 8.290 nan 0.000 0.469 62 N N 1.445 120.297 118.700 0.255 0.000 2.533 62 N HA 0.514 5.252 4.740 -0.003 0.000 0.289 62 N C -2.169 173.454 175.510 0.187 0.000 1.103 62 N CA -0.283 52.911 53.050 0.240 0.000 0.877 62 N CB 1.760 40.369 38.487 0.203 0.000 1.419 62 N HN 0.409 nan 8.380 nan 0.000 0.517 63 V N 5.566 125.615 119.914 0.226 0.000 2.313 63 V HA 0.546 4.665 4.120 -0.003 0.000 0.278 63 V C -1.936 174.291 176.094 0.221 0.000 1.017 63 V CA -1.368 61.048 62.300 0.193 0.000 0.823 63 V CB 1.143 33.106 31.823 0.232 0.000 1.010 63 V HN 0.592 nan 8.190 nan 0.000 0.443 64 P HA 0.291 nan 4.420 nan 0.000 0.279 64 P C -0.199 177.021 177.300 -0.133 0.000 1.252 64 P CA -0.406 62.708 63.100 0.023 0.000 0.811 64 P CB 1.535 33.221 31.700 -0.023 0.000 1.035 75 N N 1.172 119.874 118.700 0.003 0.000 2.214 75 N HA 0.292 5.031 4.740 -0.003 0.000 0.214 75 N C 1.269 176.766 175.510 -0.021 0.000 1.132 75 N CA 0.784 53.830 53.050 -0.006 0.000 0.856 75 N CB 0.420 38.907 38.487 -0.001 0.000 1.020 75 N HN 0.302 nan 8.380 nan 0.000 0.509 76 V N -0.957 118.938 119.914 -0.032 0.000 3.406 76 V HA 0.275 4.394 4.120 -0.003 0.000 0.263 76 V C 0.707 176.760 176.094 -0.069 0.000 1.172 76 V CA 0.891 63.162 62.300 -0.050 0.000 1.140 76 V CB 0.036 31.824 31.823 -0.058 0.000 0.784 76 V HN 0.497 nan 8.190 nan 0.000 0.467 77 E N 0.608 120.766 120.200 -0.071 0.000 2.266 77 E HA 0.389 4.738 4.350 -0.003 0.000 0.268 77 E C -1.407 175.158 176.600 -0.059 0.000 0.879 77 E CA -0.895 55.457 56.400 -0.080 0.000 0.762 77 E CB 1.891 31.526 29.700 -0.108 0.000 1.199 77 E HN 0.349 nan 8.360 nan 0.000 0.422 78 D N 2.175 122.536 120.400 -0.064 0.000 2.389 78 D HA 0.023 4.662 4.640 -0.003 0.000 0.247 78 D C -0.357 175.909 176.300 -0.057 0.000 1.128 78 D CA 0.217 54.185 54.000 -0.053 0.000 0.884 78 D CB 0.801 41.565 40.800 -0.060 0.000 1.194 78 D HN 0.112 nan 8.370 nan 0.000 0.441 79 K N 4.364 124.747 120.400 -0.029 0.000 2.310 79 K HA 0.131 4.450 4.320 -0.003 0.000 0.290 79 K C -0.444 176.145 176.600 -0.019 0.000 1.077 79 K CA -0.501 55.778 56.287 -0.012 0.000 0.922 79 K CB 0.322 32.834 32.500 0.020 0.000 1.057 79 K HN 0.362 nan 8.250 nan 0.000 0.479 80 I N 4.296 124.837 120.570 -0.048 0.000 2.365 80 I HA 0.099 4.267 4.170 -0.003 0.000 0.291 80 I C 0.775 176.938 176.117 0.076 0.000 1.004 80 I CA -0.424 60.844 61.300 -0.053 0.000 1.311 80 I CB 1.254 39.094 38.000 -0.266 0.000 1.401 80 I HN 0.515 nan 8.210 nan 0.000 0.491 81 E N 3.919 124.173 120.200 0.089 0.000 2.452 81 E HA 0.150 4.499 4.350 -0.003 0.000 0.261 81 E C 1.145 177.870 176.600 0.209 0.000 0.987 81 E CA 0.685 57.155 56.400 0.117 0.000 0.926 81 E CB 0.510 30.257 29.700 0.078 0.000 0.934 81 E HN 0.896 nan 8.360 nan 0.000 0.452 82 G N 2.436 111.324 108.800 0.146 0.000 2.179 82 G HA2 -0.295 3.664 3.960 -0.003 0.000 0.260 82 G HA3 -0.295 3.664 3.960 -0.003 0.000 0.260 82 G C -0.333 174.579 174.900 0.020 0.000 0.977 82 G CA 0.241 45.389 45.100 0.079 0.000 0.641 82 G HN 0.397 nan 8.290 nan 0.000 0.533 83 Y N 1.113 121.414 120.300 0.002 0.000 2.360 83 Y HA 0.570 5.118 4.550 -0.003 0.000 0.337 83 Y C 0.529 176.424 175.900 -0.009 0.000 1.039 83 Y CA -1.318 56.781 58.100 -0.001 0.000 1.109 83 Y CB 1.119 39.578 38.460 -0.003 0.000 1.201 83 Y HN 0.037 nan 8.280 nan 0.000 0.458 84 E N 3.559 123.809 120.200 0.083 0.000 2.338 84 E HA 0.119 4.467 4.350 -0.003 0.000 0.272 84 E C 0.210 176.844 176.600 0.057 0.000 1.029 84 E CA 0.060 56.469 56.400 0.016 0.000 0.872 84 E CB 1.322 31.015 29.700 -0.011 0.000 1.015 84 E HN 0.754 nan 8.360 nan 0.000 0.417 85 L N 2.512 123.761 121.223 0.044 0.000 2.416 85 L HA 0.047 4.386 4.340 -0.003 0.000 0.216 85 L C 0.435 177.466 176.870 0.269 0.000 1.098 85 L CA 0.445 55.383 54.840 0.164 0.000 0.840 85 L CB 0.014 42.215 42.059 0.237 0.000 0.981 85 L HN 0.564 nan 8.230 nan 0.000 0.462 86 Y N -2.582 117.812 120.300 0.157 0.000 2.744 86 Y HA 0.821 5.370 4.550 -0.003 0.000 0.330 86 Y C -0.125 175.896 175.900 0.202 0.000 1.263 86 Y CA -0.758 57.442 58.100 0.167 0.000 1.065 86 Y CB 0.789 39.326 38.460 0.128 0.000 1.306 86 Y HN -0.138 nan 8.280 nan 0.000 0.459 87 G N -0.925 108.117 108.800 0.404 0.000 2.334 87 G HA2 0.575 4.533 3.960 -0.003 0.000 0.315 87 G HA3 0.575 4.533 3.960 -0.003 0.000 0.315 87 G C -0.461 174.606 174.900 0.279 0.000 1.284 87 G CA 0.057 45.333 45.100 0.293 0.000 0.985 87 G HN 2.623 nan 8.290 nan 0.000 0.504 88 G N -1.277 107.492 108.800 -0.053 0.000 2.346 88 G HA2 0.564 4.522 3.960 -0.003 0.000 0.294 88 G HA3 0.564 4.522 3.960 -0.003 0.000 0.294 88 G C -3.236 171.538 174.900 -0.208 0.000 1.294 88 G CA 0.207 45.165 45.100 -0.237 0.000 0.962 88 G HN 1.167 nan 8.290 nan 0.000 0.508 89 P HA 0.561 nan 4.420 nan 0.000 0.275 89 P C -1.244 176.034 177.300 -0.037 0.000 1.227 89 P CA -0.061 63.009 63.100 -0.050 0.000 0.781 89 P CB 0.340 31.851 31.700 -0.315 0.000 0.906 90 Y N 0.337 120.803 120.300 0.276 0.000 2.352 90 Y HA 0.416 4.965 4.550 -0.002 0.000 0.339 90 Y C 0.213 176.243 175.900 0.216 0.000 0.992 90 Y CA -0.567 57.642 58.100 0.181 0.000 1.100 90 Y CB 1.488 39.968 38.460 0.034 0.000 1.192 90 Y HN 0.395 nan 8.280 nan 0.000 0.458 91 C N 6.892 126.406 119.300 0.357 0.000 2.281 91 C HA 0.716 5.174 4.460 -0.003 0.000 0.323 91 C C -0.602 174.463 174.990 0.125 0.000 1.270 91 C CA -0.655 58.499 59.018 0.227 0.000 1.559 91 C CB -1.591 26.377 27.740 0.379 0.000 2.239 91 C HN 0.761 nan 8.230 nan 0.000 0.488 92 I N 7.949 128.500 120.570 -0.031 0.000 2.439 92 I HA 0.439 4.608 4.170 -0.003 0.000 0.283 92 I C -0.432 175.685 176.117 -0.001 0.000 1.023 92 I CA -0.227 60.961 61.300 -0.187 0.000 1.100 92 I CB 1.154 38.907 38.000 -0.413 0.000 1.238 92 I HN 0.534 nan 8.210 nan 0.000 0.445 93 I N 5.778 126.426 120.570 0.131 0.000 2.530 93 I HA 0.368 4.536 4.170 -0.003 0.000 0.297 93 I C -0.012 176.179 176.117 0.124 0.000 1.011 93 I CA -0.794 60.569 61.300 0.105 0.000 1.107 93 I CB 1.617 39.679 38.000 0.103 0.000 1.285 93 I HN 0.546 nan 8.210 nan 0.000 0.436 94 N N 2.625 121.374 118.700 0.082 0.000 2.714 94 N HA -0.122 4.616 4.740 -0.003 0.000 0.252 94 N C -2.362 173.206 175.510 0.098 0.000 1.014 94 N CA 0.268 53.364 53.050 0.078 0.000 0.735 94 N CB -1.456 37.073 38.487 0.071 0.000 0.924 94 N HN 0.429 nan 8.380 nan 0.000 0.540 95 P HA 0.029 nan 4.420 nan 0.000 0.265 95 P C -0.022 177.326 177.300 0.080 0.000 1.193 95 P CA 0.640 63.799 63.100 0.098 0.000 0.765 95 P CB 0.721 32.447 31.700 0.044 0.000 0.823 96 K N 4.039 124.493 120.400 0.089 0.000 2.463 96 K HA 0.388 4.706 4.320 -0.003 0.000 0.255 96 K C -0.265 176.370 176.600 0.059 0.000 0.942 96 K CA -0.803 55.521 56.287 0.063 0.000 0.814 96 K CB 0.874 33.407 32.500 0.054 0.000 1.122 96 K HN 0.378 nan 8.250 nan 0.000 0.425 97 I N 5.963 126.561 120.570 0.046 0.000 2.494 97 I HA -0.022 4.147 4.170 -0.003 0.000 0.289 97 I C 1.296 177.435 176.117 0.037 0.000 1.106 97 I CA -0.219 61.106 61.300 0.041 0.000 1.369 97 I CB 0.847 38.867 38.000 0.033 0.000 1.410 97 I HN 0.515 nan 8.210 nan 0.000 0.523 98 V N 0.821 120.759 119.914 0.039 0.000 3.643 98 V HA 0.386 4.504 4.120 -0.003 0.000 0.280 98 V C 0.012 176.127 176.094 0.034 0.000 1.351 98 V CA 0.367 62.686 62.300 0.032 0.000 1.073 98 V CB 0.249 32.088 31.823 0.027 0.000 0.863 98 V HN 0.754 nan 8.190 nan 0.000 0.436 99 D N -0.704 119.722 120.400 0.043 0.000 2.706 99 D HA 0.598 5.236 4.640 -0.003 0.000 0.225 99 D C -1.614 174.718 176.300 0.053 0.000 1.241 99 D CA -0.171 53.859 54.000 0.049 0.000 0.784 99 D CB 2.692 43.533 40.800 0.068 0.000 1.521 99 D HN 0.292 nan 8.370 nan 0.000 0.461 100 I N 1.650 122.243 120.570 0.038 0.000 2.680 100 I HA 0.401 4.569 4.170 -0.003 0.000 0.291 100 I C -0.637 175.484 176.117 0.006 0.000 1.244 100 I CA -0.340 60.974 61.300 0.024 0.000 1.042 100 I CB 1.741 39.749 38.000 0.014 0.000 1.277 100 I HN 0.437 nan 8.210 nan 0.000 0.423 101 S N 6.105 121.798 115.700 -0.012 0.000 2.576 101 S HA 0.226 4.694 4.470 -0.003 0.000 0.276 101 S C 0.521 175.100 174.600 -0.035 0.000 1.339 101 S CA -0.417 57.761 58.200 -0.037 0.000 1.039 101 S CB 1.538 64.695 63.200 -0.072 0.000 0.902 101 S HN 0.707 nan 8.310 nan 0.000 0.516 102 Q N 1.049 120.828 119.800 -0.035 0.000 2.212 102 Q HA 0.097 4.435 4.340 -0.003 0.000 0.199 102 Q C -0.113 175.862 176.000 -0.042 0.000 0.950 102 Q CA 0.803 56.587 55.803 -0.033 0.000 0.863 102 Q CB -0.433 28.290 28.738 -0.026 0.000 0.944 102 Q HN 0.825 nan 8.270 nan 0.000 0.465 103 E N 1.589 121.759 120.200 -0.051 0.000 2.414 103 E HA 0.106 4.455 4.350 -0.003 0.000 0.263 103 E C -0.322 176.239 176.600 -0.065 0.000 1.000 103 E CA 0.539 56.904 56.400 -0.058 0.000 0.914 103 E CB 0.599 30.258 29.700 -0.067 0.000 0.948 103 E HN -0.014 nan 8.360 nan 0.000 0.444 104 K N 0.835 121.196 120.400 -0.064 0.000 2.378 104 K HA 0.786 5.105 4.320 -0.003 0.000 0.244 104 K C -1.322 175.232 176.600 -0.077 0.000 1.039 104 K CA -1.163 55.081 56.287 -0.071 0.000 0.863 104 K CB 2.416 34.878 32.500 -0.063 0.000 1.326 104 K HN 0.235 nan 8.250 nan 0.000 0.460 105 V N 0.570 120.433 119.914 -0.085 0.000 3.048 105 V HA 0.294 4.413 4.120 -0.003 0.000 0.303 105 V C -1.797 174.254 176.094 -0.072 0.000 1.214 105 V CA -0.807 61.440 62.300 -0.088 0.000 0.984 105 V CB 2.172 33.918 31.823 -0.130 0.000 1.054 105 V HN 0.675 nan 8.190 nan 0.000 0.430 106 K N 5.717 126.094 120.400 -0.039 0.000 2.253 106 K HA 0.715 5.034 4.320 -0.003 0.000 0.277 106 K C -1.567 175.076 176.600 0.071 0.000 1.053 106 K CA -0.434 55.869 56.287 0.025 0.000 0.892 106 K CB 0.776 33.297 32.500 0.034 0.000 1.102 106 K HN 0.672 nan 8.250 nan 0.000 0.469 107 L N 2.983 124.255 121.223 0.082 0.000 2.376 107 L HA 0.447 4.785 4.340 -0.003 0.000 0.258 107 L C -0.541 176.377 176.870 0.081 0.000 1.013 107 L CA -1.145 53.732 54.840 0.061 0.000 0.822 107 L CB 2.164 44.069 42.059 -0.256 0.000 1.388 107 L HN 0.527 nan 8.230 nan 0.000 0.413 108 K N 1.873 122.276 120.400 0.006 0.000 2.276 108 K HA 0.333 4.651 4.320 -0.003 0.000 0.283 108 K C -0.884 175.712 176.600 -0.006 0.000 1.044 108 K CA -0.168 55.949 56.287 -0.285 0.000 0.944 108 K CB 0.806 33.039 32.500 -0.444 0.000 1.012 108 K HN 0.537 nan 8.250 nan 0.000 0.472 109 E N 1.581 121.715 120.200 -0.109 0.000 2.312 109 E HA 0.450 4.798 4.350 -0.003 0.000 0.267 109 E C -0.524 175.876 176.600 -0.333 0.000 0.894 109 E CA -1.141 55.128 56.400 -0.218 0.000 0.773 109 E CB 2.076 31.518 29.700 -0.429 0.000 1.241 109 E HN 0.769 nan 8.360 nan 0.000 0.432 110 G N -0.136 108.467 108.800 -0.328 0.000 3.042 110 G HA2 0.617 4.575 3.960 -0.003 0.000 0.278 110 G HA3 0.617 4.575 3.960 -0.003 0.000 0.278 110 G C -1.461 173.206 174.900 -0.387 0.000 1.371 110 G CA -0.503 44.325 45.100 -0.452 0.000 1.009 110 G HN 0.575 nan 8.290 nan 0.000 0.523 111 C N 0.072 119.280 119.300 -0.154 0.000 3.146 111 C HA 0.351 4.810 4.460 -0.003 0.000 0.405 111 C C 1.297 176.339 174.990 0.087 0.000 1.012 111 C CA -0.637 58.447 59.018 0.109 0.000 1.217 111 C CB 0.034 28.065 27.740 0.486 0.000 1.599 111 C HN 0.742 nan 8.230 nan 0.000 0.567 112 L N 3.097 124.368 121.223 0.079 0.000 2.353 112 L HA -0.028 4.311 4.340 -0.003 0.000 0.220 112 L C 2.166 179.065 176.870 0.048 0.000 1.133 112 L CA 1.379 56.245 54.840 0.043 0.000 0.798 112 L CB -0.165 41.909 42.059 0.025 0.000 0.922 112 L HN 0.804 nan 8.230 nan 0.000 0.445 113 S N -1.130 114.624 115.700 0.091 0.000 2.558 113 S HA 0.070 4.538 4.470 -0.003 0.000 0.217 113 S C 0.830 175.485 174.600 0.092 0.000 0.975 113 S CA 0.137 58.383 58.200 0.076 0.000 0.912 113 S CB 0.422 63.673 63.200 0.086 0.000 0.776 113 S HN 0.114 nan 8.310 nan 0.000 0.526 114 V N 3.739 123.730 119.914 0.128 0.000 2.454 114 V HA 0.264 4.382 4.120 -0.003 0.000 0.255 114 V C -2.671 173.459 176.094 0.061 0.000 1.009 114 V CA -1.908 60.457 62.300 0.109 0.000 1.149 114 V CB 0.293 32.241 31.823 0.209 0.000 1.418 114 V HN 0.124 nan 8.190 nan 0.000 0.567 115 P HA 0.218 nan 4.420 nan 0.000 0.268 115 P C 1.048 178.361 177.300 0.021 0.000 1.204 115 P CA 1.368 64.470 63.100 0.004 0.000 0.768 115 P CB 1.230 32.941 31.700 0.018 0.000 0.842 116 G N 1.372 110.176 108.800 0.007 0.000 2.176 116 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.253 116 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.253 116 G C -0.464 174.533 174.900 0.162 0.000 0.979 116 G CA 0.041 45.209 45.100 0.114 0.000 0.641 116 G HN 0.615 nan 8.290 nan 0.000 0.530 117 Y N -0.142 120.043 120.300 -0.192 0.000 2.391 117 Y HA 0.706 5.255 4.550 -0.002 0.000 0.341 117 Y C -0.907 174.808 175.900 -0.308 0.000 0.965 117 Y CA -1.737 56.330 58.100 -0.054 0.000 1.067 117 Y CB 1.153 39.658 38.460 0.075 0.000 1.199 117 Y HN 0.044 nan 8.280 nan 0.000 0.450 118 F N 3.927 123.587 119.950 -0.483 0.000 2.588 118 F HA 0.530 5.056 4.527 -0.002 0.000 0.310 118 F C -0.487 175.037 175.800 -0.460 0.000 1.082 118 F CA -0.729 57.087 58.000 -0.307 0.000 0.929 118 F CB 2.091 40.943 39.000 -0.247 0.000 1.254 118 F HN 0.421 nan 8.300 nan 0.000 0.455 119 D N 0.029 120.443 120.400 0.024 0.000 2.692 119 D HA 0.267 4.906 4.640 -0.003 0.000 0.290 119 D C -1.728 174.577 176.300 0.008 0.000 1.281 119 D CA -0.587 53.450 54.000 0.061 0.000 0.804 119 D CB 1.768 42.765 40.800 0.329 0.000 1.331 119 D HN 0.335 nan 8.370 nan 0.000 0.432 120 Y N 0.544 120.953 120.300 0.182 0.000 2.313 120 Y HA 0.492 5.040 4.550 -0.003 0.000 0.332 120 Y C 0.352 176.347 175.900 0.160 0.000 1.071 120 Y CA -0.438 57.745 58.100 0.138 0.000 1.169 120 Y CB 1.123 39.636 38.460 0.088 0.000 1.192 120 Y HN 0.093 nan 8.280 nan 0.000 0.487 121 I N 3.753 124.470 120.570 0.245 0.000 2.582 121 I HA 0.276 4.445 4.170 -0.003 0.000 0.292 121 I C -0.832 175.325 176.117 0.066 0.000 1.066 121 I CA -0.964 60.440 61.300 0.173 0.000 1.053 121 I CB 1.866 39.986 38.000 0.200 0.000 1.241 121 I HN 0.247 nan 8.210 nan 0.000 0.421 122 V N 7.224 127.138 119.914 -0.000 0.000 2.383 122 V HA 0.506 4.624 4.120 -0.003 0.000 0.275 122 V C 0.251 176.273 176.094 -0.121 0.000 1.036 122 V CA -0.436 61.835 62.300 -0.048 0.000 0.889 122 V CB 1.176 32.976 31.823 -0.038 0.000 0.985 122 V HN 0.701 nan 8.190 nan 0.000 0.459 123 R N 4.284 124.720 120.500 -0.106 0.000 2.836 123 R HA 0.498 4.837 4.340 -0.003 0.000 0.269 123 R C -2.918 173.326 176.300 -0.094 0.000 1.010 123 R CA -2.134 53.894 56.100 -0.119 0.000 0.930 123 R CB 2.087 32.325 30.300 -0.103 0.000 1.218 123 R HN 0.335 nan 8.270 nan 0.000 0.473 124 P HA -0.028 nan 4.420 nan 0.000 0.267 124 P C -0.116 177.136 177.300 -0.079 0.000 1.200 124 P CA 0.290 63.348 63.100 -0.070 0.000 0.772 124 P CB 0.601 32.271 31.700 -0.050 0.000 0.855 125 Q N 1.246 120.993 119.800 -0.088 0.000 2.172 125 Q HA -0.045 4.294 4.340 -0.003 0.000 0.200 125 Q C 0.280 176.224 176.000 -0.094 0.000 0.964 125 Q CA 1.261 56.998 55.803 -0.109 0.000 0.855 125 Q CB 0.124 28.790 28.738 -0.120 0.000 0.918 125 Q HN 0.438 nan 8.270 nan 0.000 0.444 126 R N -0.372 120.083 120.500 -0.074 0.000 2.740 126 R HA 0.647 4.986 4.340 -0.003 0.000 0.273 126 R C -1.329 174.987 176.300 0.028 0.000 0.998 126 R CA -0.580 55.498 56.100 -0.035 0.000 0.900 126 R CB 2.176 32.385 30.300 -0.153 0.000 1.223 126 R HN -0.025 nan 8.270 nan 0.000 0.466 127 I N 0.556 121.184 120.570 0.097 0.000 2.827 127 I HA 0.584 4.753 4.170 -0.003 0.000 0.298 127 I C -1.384 174.809 176.117 0.127 0.000 1.235 127 I CA -0.695 60.658 61.300 0.089 0.000 1.021 127 I CB 2.273 40.297 38.000 0.041 0.000 1.259 127 I HN 0.832 nan 8.210 nan 0.000 0.427 128 A N 6.585 129.465 122.820 0.101 0.000 2.318 128 A HA 0.803 5.121 4.320 -0.003 0.000 0.324 128 A C -1.499 176.118 177.584 0.056 0.000 1.170 128 A CA -0.431 51.644 52.037 0.062 0.000 0.810 128 A CB 1.444 20.471 19.000 0.046 0.000 1.198 128 A HN 0.397 nan 8.150 nan 0.000 0.484 129 V N 3.284 123.239 119.914 0.069 0.000 2.577 129 V HA 0.313 4.432 4.120 -0.003 0.000 0.303 129 V C -0.180 176.022 176.094 0.180 0.000 1.042 129 V CA -0.481 61.881 62.300 0.104 0.000 0.872 129 V CB 1.640 33.512 31.823 0.082 0.000 0.998 129 V HN 1.033 nan 8.190 nan 0.000 0.423 130 Q N 3.250 123.130 119.800 0.133 0.000 2.259 130 Q HA 0.681 5.020 4.340 -0.003 0.000 0.246 130 Q C -1.273 174.850 176.000 0.205 0.000 0.920 130 Q CA -0.379 55.483 55.803 0.098 0.000 0.895 130 Q CB 1.870 30.625 28.738 0.028 0.000 1.220 130 Q HN 0.799 nan 8.270 nan 0.000 0.439 131 Y N -1.406 118.908 120.300 0.024 0.000 2.713 131 Y HA 0.548 5.096 4.550 -0.003 0.000 0.335 131 Y C -1.999 173.927 175.900 0.044 0.000 1.222 131 Y CA -1.385 56.736 58.100 0.034 0.000 1.061 131 Y CB 0.797 39.282 38.460 0.042 0.000 1.314 131 Y HN 0.374 nan 8.280 nan 0.000 0.453 132 L N 3.031 124.393 121.223 0.230 0.000 2.307 132 L HA 0.430 4.769 4.340 -0.003 0.000 0.282 132 L C -0.392 176.675 176.870 0.328 0.000 1.051 132 L CA -0.784 54.146 54.840 0.150 0.000 0.804 132 L CB 1.144 43.265 42.059 0.104 0.000 1.197 132 L HN 0.846 nan 8.230 nan 0.000 0.431 133 D N 0.612 121.164 120.400 0.253 0.000 2.507 133 D HA -0.049 4.590 4.640 -0.003 0.000 0.280 133 D C 0.902 177.368 176.300 0.276 0.000 1.219 133 D CA -0.247 53.967 54.000 0.355 0.000 1.085 133 D CB 0.203 41.195 40.800 0.321 0.000 1.134 133 D HN 0.468 nan 8.370 nan 0.000 0.583 134 Y N -0.302 120.095 120.300 0.161 0.000 2.333 134 Y HA -0.090 4.459 4.550 -0.003 0.000 0.290 134 Y C 0.985 176.938 175.900 0.088 0.000 1.144 134 Y CA 1.705 59.881 58.100 0.127 0.000 1.228 134 Y CB -0.181 38.358 38.460 0.132 0.000 0.985 134 Y HN 0.366 nan 8.280 nan 0.000 0.542 135 N N -0.887 117.928 118.700 0.191 0.000 2.230 135 N HA 0.211 4.950 4.740 -0.003 0.000 0.202 135 N C 0.904 176.442 175.510 0.047 0.000 1.119 135 N CA 0.517 53.623 53.050 0.092 0.000 0.851 135 N CB 0.722 39.283 38.487 0.123 0.000 0.990 135 N HN 0.319 nan 8.380 nan 0.000 0.497 136 G N 0.559 109.392 108.800 0.054 0.000 2.136 136 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.242 136 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.242 136 G C -0.487 174.432 174.900 0.031 0.000 0.989 136 G CA -0.413 44.709 45.100 0.037 0.000 0.682 136 G HN 0.281 nan 8.290 nan 0.000 0.522 137 N N 1.173 119.895 118.700 0.037 0.000 2.518 137 N HA 0.296 5.035 4.740 -0.003 0.000 0.283 137 N C 0.220 175.705 175.510 -0.042 0.000 1.119 137 N CA -0.248 52.804 53.050 0.003 0.000 0.983 137 N CB 0.820 39.311 38.487 0.007 0.000 1.139 137 N HN 0.288 nan 8.380 nan 0.000 0.465 138 E N 1.095 121.256 120.200 -0.065 0.000 2.417 138 E HA 0.074 4.423 4.350 -0.003 0.000 0.261 138 E C -0.384 176.087 176.600 -0.215 0.000 1.000 138 E CA 0.395 56.721 56.400 -0.123 0.000 0.919 138 E CB 0.563 30.215 29.700 -0.080 0.000 0.955 138 E HN 0.461 nan 8.360 nan 0.000 0.455 139 C N 3.188 122.231 119.300 -0.429 0.000 3.154 139 C HA 0.673 5.131 4.460 -0.003 0.000 0.312 139 C C -0.122 174.532 174.990 -0.559 0.000 1.349 139 C CA -0.743 57.941 59.018 -0.556 0.000 1.518 139 C CB 1.685 28.886 27.740 -0.898 0.000 1.934 139 C HN 0.765 nan 8.230 nan 0.000 0.462 140 I N 1.580 121.968 120.570 -0.304 0.000 2.686 140 I HA 0.681 4.849 4.170 -0.003 0.000 0.295 140 I C -1.578 174.597 176.117 0.096 0.000 1.114 140 I CA -0.641 60.610 61.300 -0.082 0.000 1.038 140 I CB 1.289 39.254 38.000 -0.058 0.000 1.238 140 I HN 0.770 nan 8.210 nan 0.000 0.420 141 I N 7.166 127.863 120.570 0.211 0.000 2.436 141 I HA 0.410 4.579 4.170 -0.003 0.000 0.289 141 I C -1.037 175.078 176.117 -0.004 0.000 1.010 141 I CA -0.651 60.725 61.300 0.126 0.000 1.098 141 I CB 1.124 39.173 38.000 0.081 0.000 1.266 141 I HN 0.566 nan 8.210 nan 0.000 0.434 142 K N 7.301 127.640 120.400 -0.102 0.000 2.334 142 K HA 0.624 4.943 4.320 -0.003 0.000 0.265 142 K C -0.813 175.746 176.600 -0.069 0.000 1.039 142 K CA -0.446 55.694 56.287 -0.244 0.000 0.920 142 K CB 1.690 33.738 32.500 -0.752 0.000 1.160 142 K HN 0.602 nan 8.250 nan 0.000 0.451 143 A N 3.375 126.259 122.820 0.106 0.000 2.340 143 A HA 0.475 4.793 4.320 -0.003 0.000 0.331 143 A C -0.518 177.194 177.584 0.214 0.000 1.140 143 A CA -0.605 51.506 52.037 0.124 0.000 0.801 143 A CB 1.014 20.022 19.000 0.013 0.000 1.234 143 A HN 0.788 nan 8.150 nan 0.000 0.469 144 Q N 0.929 120.816 119.800 0.144 0.000 2.882 144 Q HA 0.730 5.068 4.340 -0.003 0.000 0.315 144 Q C 0.510 176.526 176.000 0.027 0.000 1.004 144 Q CA -0.593 55.242 55.803 0.053 0.000 0.777 144 Q CB 0.707 29.452 28.738 0.011 0.000 1.506 144 Q HN 2.209 nan 8.270 nan 0.000 0.489 145 G N 0.371 109.142 108.800 -0.050 0.000 2.596 145 G HA2 -0.360 3.599 3.960 -0.003 0.000 0.295 145 G HA3 -0.360 3.599 3.960 -0.003 0.000 0.295 145 G C -0.052 174.773 174.900 -0.126 0.000 1.240 145 G CA 0.582 45.616 45.100 -0.110 0.000 0.985 145 G HN 0.830 nan 8.290 nan 0.000 0.555 146 W N -0.291 121.036 121.300 0.046 0.000 2.467 146 W HA 0.290 4.948 4.660 -0.003 0.000 0.275 146 W C 2.557 179.097 176.519 0.036 0.000 1.239 146 W CA 0.639 58.005 57.345 0.034 0.000 1.266 146 W CB -0.384 29.099 29.460 0.038 0.000 1.112 146 W HN 0.431 nan 8.180 nan 0.000 0.576 147 L N 1.124 122.500 121.223 0.254 0.000 2.017 147 L HA -0.141 4.197 4.340 -0.003 0.000 0.208 147 L C 2.408 179.323 176.870 0.075 0.000 1.073 147 L CA 2.502 57.431 54.840 0.148 0.000 0.745 147 L CB -1.197 40.926 42.059 0.106 0.000 0.894 147 L HN -0.027 nan 8.230 nan 0.000 0.432 148 A N -0.865 121.987 122.820 0.053 0.000 1.969 148 A HA -0.191 4.127 4.320 -0.003 0.000 0.218 148 A C 2.367 179.965 177.584 0.023 0.000 1.169 148 A CA 1.452 53.502 52.037 0.021 0.000 0.635 148 A CB -0.531 18.475 19.000 0.009 0.000 0.810 148 A HN 0.447 nan 8.150 nan 0.000 0.445 149 R N 0.234 120.750 120.500 0.026 0.000 2.070 149 R HA -0.119 4.220 4.340 -0.003 0.000 0.233 149 R C 1.949 178.317 176.300 0.113 0.000 1.137 149 R CA 2.492 58.615 56.100 0.038 0.000 0.945 149 R CB -1.636 28.667 30.300 0.005 0.000 0.845 149 R HN 0.478 nan 8.270 nan 0.000 0.430 150 C N 0.239 119.626 119.300 0.145 0.000 2.429 150 C HA -0.004 4.454 4.460 -0.003 0.000 0.277 150 C C 2.544 177.606 174.990 0.121 0.000 1.262 150 C CA 0.572 59.666 59.018 0.127 0.000 1.733 150 C CB -1.223 26.586 27.740 0.115 0.000 2.010 150 C HN 0.576 nan 8.230 nan 0.000 0.483 151 L N 1.079 122.339 121.223 0.062 0.000 2.042 151 L HA -0.197 4.141 4.340 -0.003 0.000 0.210 151 L C 2.489 179.388 176.870 0.050 0.000 1.076 151 L CA 1.861 56.712 54.840 0.018 0.000 0.749 151 L CB -1.052 40.978 42.059 -0.048 0.000 0.893 151 L HN 0.420 nan 8.230 nan 0.000 0.432 152 Q N -1.711 118.125 119.800 0.060 0.000 2.046 152 Q HA -0.265 4.073 4.340 -0.003 0.000 0.200 152 Q C 2.168 178.217 176.000 0.082 0.000 0.975 152 Q CA 1.683 57.519 55.803 0.054 0.000 0.836 152 Q CB -0.339 28.417 28.738 0.030 0.000 0.896 152 Q HN 0.699 nan 8.270 nan 0.000 0.428 153 H N 0.764 119.848 119.070 0.024 0.000 2.319 153 H HA -0.160 4.395 4.556 -0.002 0.000 0.297 153 H C 1.790 177.129 175.328 0.018 0.000 1.097 153 H CA 1.860 57.921 56.048 0.021 0.000 1.285 153 H CB 0.334 30.114 29.762 0.029 0.000 1.368 153 H HN 0.143 nan 8.280 nan 0.000 0.495 154 E N 0.222 120.550 120.200 0.213 0.000 2.112 154 E HA -0.083 4.265 4.350 -0.003 0.000 0.190 154 E C 2.594 179.261 176.600 0.112 0.000 0.979 154 E CA 0.830 57.367 56.400 0.228 0.000 0.814 154 E CB -0.080 29.739 29.700 0.198 0.000 0.762 154 E HN 0.619 nan 8.360 nan 0.000 0.460 155 I N 1.567 122.172 120.570 0.059 0.000 2.286 155 I HA -0.264 3.905 4.170 -0.003 0.000 0.248 155 I C 1.863 177.994 176.117 0.023 0.000 1.115 155 I CA 1.083 62.407 61.300 0.040 0.000 1.392 155 I CB -0.224 37.794 38.000 0.030 0.000 1.065 155 I HN -0.044 nan 8.210 nan 0.000 0.418 156 D N 0.123 120.508 120.400 -0.024 0.000 2.133 156 D HA -0.217 4.422 4.640 -0.003 0.000 0.195 156 D C 2.134 178.383 176.300 -0.086 0.000 0.997 156 D CA 1.297 55.258 54.000 -0.065 0.000 0.840 156 D CB -0.269 40.465 40.800 -0.110 0.000 0.947 156 D HN 0.370 nan 8.370 nan 0.000 0.452 157 H N -0.512 118.533 119.070 -0.041 0.000 2.353 157 H HA -0.063 4.491 4.556 -0.003 0.000 0.300 157 H C 2.072 177.403 175.328 0.004 0.000 1.090 157 H CA 0.652 56.684 56.048 -0.026 0.000 1.327 157 H CB -0.257 29.492 29.762 -0.021 0.000 1.383 157 H HN 0.140 nan 8.280 nan 0.000 0.508 158 L N 1.087 122.391 121.223 0.135 0.000 2.261 158 L HA -0.143 4.195 4.340 -0.003 0.000 0.216 158 L C 1.290 178.206 176.870 0.077 0.000 1.114 158 L CA 1.234 56.129 54.840 0.093 0.000 0.777 158 L CB -0.363 41.736 42.059 0.067 0.000 0.910 158 L HN 0.229 nan 8.230 nan 0.000 0.440 159 N N -0.435 118.300 118.700 0.060 0.000 2.251 159 N HA 0.203 4.942 4.740 -0.003 0.000 0.217 159 N C 1.136 176.666 175.510 0.034 0.000 1.124 159 N CA 0.793 53.868 53.050 0.042 0.000 0.843 159 N CB 0.667 39.172 38.487 0.030 0.000 1.024 159 N HN 0.260 nan 8.380 nan 0.000 0.501 160 G N 0.455 109.288 108.800 0.055 0.000 2.160 160 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.244 160 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.244 160 G C -0.215 174.685 174.900 0.000 0.000 1.022 160 G CA 0.275 45.403 45.100 0.047 0.000 0.741 160 G HN 0.278 nan 8.290 nan 0.000 0.508 161 T N 0.151 114.686 114.554 -0.032 0.000 2.841 161 T HA 0.626 4.975 4.350 -0.003 0.000 0.285 161 T C 0.341 174.926 174.700 -0.191 0.000 0.991 161 T CA 0.078 62.108 62.100 -0.116 0.000 0.966 161 T CB 2.359 71.157 68.868 -0.117 0.000 0.962 161 T HN 1.323 nan 8.240 nan 0.000 0.438 162 V N 1.850 121.664 119.914 -0.165 0.000 2.834 162 V HA 0.616 4.734 4.120 -0.003 0.000 0.313 162 V C 1.146 177.169 176.094 -0.119 0.000 1.060 162 V CA -0.874 61.340 62.300 -0.143 0.000 0.989 162 V CB 0.569 32.383 31.823 -0.015 0.000 1.041 162 V HN 0.874 nan 8.190 nan 0.000 0.459 163 F N 0.878 120.770 119.950 -0.097 0.000 2.546 163 F HA 0.120 4.645 4.527 -0.002 0.000 0.298 163 F C 1.339 177.182 175.800 0.072 0.000 1.120 163 F CA 0.870 58.914 58.000 0.074 0.000 1.456 163 F CB -0.607 38.532 39.000 0.231 0.000 1.088 163 F HN 0.350 nan 8.300 nan 0.000 0.572 164 L N 1.016 121.871 121.223 -0.613 0.000 2.353 164 L HA -0.176 4.162 4.340 -0.003 0.000 0.220 164 L C 2.657 179.356 176.870 -0.286 0.000 1.133 164 L CA 1.398 55.949 54.840 -0.481 0.000 0.798 164 L CB -0.808 40.984 42.059 -0.444 0.000 0.922 164 L HN 0.284 nan 8.230 nan 0.000 0.445 165 K N 0.303 120.476 120.400 -0.377 0.000 2.147 165 K HA -0.200 4.119 4.320 -0.003 0.000 0.205 165 K C 1.700 178.065 176.600 -0.391 0.000 1.049 165 K CA 1.526 57.542 56.287 -0.452 0.000 0.936 165 K CB -0.047 32.050 32.500 -0.673 0.000 0.722 165 K HN 0.251 nan 8.250 nan 0.000 0.446 166 Y N 0.562 120.863 120.300 0.001 0.000 2.511 166 Y HA 0.189 4.737 4.550 -0.002 0.000 0.279 166 Y C 0.592 176.514 175.900 0.036 0.000 1.157 166 Y CA -0.087 58.031 58.100 0.030 0.000 1.300 166 Y CB 0.065 38.569 38.460 0.074 0.000 1.052 166 Y HN -0.092 nan 8.280 nan 0.000 0.529 167 L N -0.216 121.073 121.223 0.110 0.000 2.416 167 L HA 0.312 4.650 4.340 -0.003 0.000 0.262 167 L C 0.903 177.783 176.870 0.017 0.000 1.093 167 L CA -1.040 53.856 54.840 0.093 0.000 0.801 167 L CB 0.779 42.895 42.059 0.094 0.000 1.191 167 L HN 0.021 nan 8.230 nan 0.000 0.459 168 S N 0.070 115.777 115.700 0.012 0.000 2.576 168 S HA -0.024 4.444 4.470 -0.003 0.000 0.272 168 S C 0.863 175.398 174.600 -0.107 0.000 1.352 168 S CA -0.219 57.934 58.200 -0.077 0.000 1.021 168 S CB 0.757 63.907 63.200 -0.084 0.000 0.887 168 S HN 0.730 nan 8.310 nan 0.000 0.542 169 K N 0.494 120.758 120.400 -0.227 0.000 2.148 169 K HA -0.067 4.251 4.320 -0.003 0.000 0.204 169 K C 1.374 177.962 176.600 -0.020 0.000 1.050 169 K CA 1.354 57.540 56.287 -0.167 0.000 0.942 169 K CB -0.374 31.995 32.500 -0.219 0.000 0.724 169 K HN 0.635 nan 8.250 nan 0.000 0.446 170 F N 1.646 121.600 119.950 0.008 0.000 2.095 170 F HA -0.122 4.403 4.527 -0.002 0.000 0.298 170 F C 2.008 177.832 175.800 0.041 0.000 1.104 170 F CA 1.272 59.286 58.000 0.025 0.000 1.232 170 F CB -0.613 38.398 39.000 0.019 0.000 0.987 170 F HN 0.002 nan 8.300 nan 0.000 0.475 171 K N -0.132 120.383 120.400 0.193 0.000 2.103 171 K HA -0.131 4.187 4.320 -0.003 0.000 0.204 171 K C 2.230 178.832 176.600 0.003 0.000 1.052 171 K CA 1.009 57.369 56.287 0.121 0.000 0.945 171 K CB -0.229 32.359 32.500 0.146 0.000 0.722 171 K HN 0.126 nan 8.250 nan 0.000 0.443 172 R N 1.499 121.977 120.500 -0.036 0.000 2.080 172 R HA -0.177 4.162 4.340 -0.003 0.000 0.236 172 R C 1.325 177.554 176.300 -0.118 0.000 1.137 172 R CA 2.153 58.173 56.100 -0.133 0.000 0.943 172 R CB -0.092 30.135 30.300 -0.122 0.000 0.846 172 R HN 0.076 nan 8.270 nan 0.000 0.431 173 D N -0.450 119.938 120.400 -0.019 0.000 2.269 173 D HA -0.127 4.512 4.640 -0.003 0.000 0.208 173 D C 1.473 177.776 176.300 0.005 0.000 0.963 173 D CA 0.731 54.727 54.000 -0.006 0.000 0.864 173 D CB -0.163 40.667 40.800 0.051 0.000 0.936 173 D HN 0.257 nan 8.370 nan 0.000 0.505 174 F N 1.752 121.642 119.950 -0.100 0.000 2.113 174 F HA -0.092 4.433 4.527 -0.003 0.000 0.297 174 F C 2.229 177.893 175.800 -0.225 0.000 1.103 174 F CA 1.452 59.388 58.000 -0.106 0.000 1.248 174 F CB -0.059 38.916 39.000 -0.041 0.000 0.999 174 F HN -0.064 nan 8.300 nan 0.000 0.475 175 A N 0.927 123.595 122.820 -0.255 0.000 1.908 175 A HA -0.185 4.133 4.320 -0.003 0.000 0.218 175 A C 2.259 179.642 177.584 -0.335 0.000 1.181 175 A CA 2.088 53.755 52.037 -0.618 0.000 0.627 175 A CB -1.312 16.985 19.000 -1.172 0.000 0.818 175 A HN 0.534 nan 8.150 nan 0.000 0.445 176 I N -0.853 119.568 120.570 -0.247 0.000 2.286 176 I HA -0.216 3.953 4.170 -0.003 0.000 0.248 176 I C 2.517 178.543 176.117 -0.152 0.000 1.115 176 I CA 1.715 62.917 61.300 -0.164 0.000 1.392 176 I CB -0.202 37.725 38.000 -0.123 0.000 1.065 176 I HN 0.401 nan 8.210 nan 0.000 0.418 177 E N 1.419 121.505 120.200 -0.191 0.000 2.107 177 E HA -0.226 4.122 4.350 -0.003 0.000 0.191 177 E C 2.070 178.532 176.600 -0.229 0.000 0.982 177 E CA 1.305 57.588 56.400 -0.195 0.000 0.809 177 E CB -0.042 29.527 29.700 -0.218 0.000 0.756 177 E HN 0.217 nan 8.360 nan 0.000 0.459 178 K N -0.402 119.808 120.400 -0.317 0.000 2.057 178 K HA -0.116 4.202 4.320 -0.003 0.000 0.207 178 K C 1.911 178.443 176.600 -0.113 0.000 1.049 178 K CA 1.473 57.615 56.287 -0.241 0.000 0.931 178 K CB -0.062 32.308 32.500 -0.217 0.000 0.714 178 K HN 0.049 nan 8.250 nan 0.000 0.440 179 V N 1.280 121.135 119.914 -0.098 0.000 2.295 179 V HA -0.271 3.847 4.120 -0.003 0.000 0.246 179 V C 2.778 178.840 176.094 -0.054 0.000 1.049 179 V CA 2.521 64.788 62.300 -0.055 0.000 1.024 179 V CB -0.960 30.834 31.823 -0.049 0.000 0.648 179 V HN 0.539 nan 8.190 nan 0.000 0.447 180 K N 0.473 120.831 120.400 -0.069 0.000 2.063 180 K HA -0.245 4.074 4.320 -0.003 0.000 0.208 180 K C 2.333 178.903 176.600 -0.051 0.000 1.048 180 K CA 2.464 58.718 56.287 -0.056 0.000 0.928 180 K CB -1.196 31.268 32.500 -0.060 0.000 0.713 180 K HN 0.627 nan 8.250 nan 0.000 0.442 181 K N 0.362 120.723 120.400 -0.065 0.000 2.062 181 K HA 0.048 4.366 4.320 -0.003 0.000 0.205 181 K C 2.690 179.270 176.600 -0.034 0.000 1.051 181 K CA 2.052 58.307 56.287 -0.053 0.000 0.941 181 K CB -1.351 31.106 32.500 -0.070 0.000 0.719 181 K HN 0.721 nan 8.250 nan 0.000 0.440 182 K N 1.613 121.994 120.400 -0.031 0.000 2.360 182 K HA -0.091 4.228 4.320 -0.003 0.000 0.201 182 K C 1.964 178.560 176.600 -0.007 0.000 1.046 182 K CA 1.616 57.897 56.287 -0.010 0.000 0.945 182 K CB -0.461 32.041 32.500 0.003 0.000 0.750 182 K HN 0.780 nan 8.250 nan 0.000 0.464 183 E N -0.652 119.540 120.200 -0.013 0.000 2.435 183 E HA 0.028 4.376 4.350 -0.003 0.000 0.195 183 E C 1.051 177.646 176.600 -0.009 0.000 1.029 183 E CA 0.196 56.590 56.400 -0.010 0.000 0.865 183 E CB 0.148 29.840 29.700 -0.013 0.000 0.833 183 E HN 0.552 nan 8.360 nan 0.000 0.510 184 R N 1.790 122.283 120.500 -0.011 0.000 2.210 184 R HA 0.393 4.732 4.340 -0.003 0.000 0.338 184 R C 0.160 176.457 176.300 -0.005 0.000 1.062 184 R CA 0.383 56.477 56.100 -0.009 0.000 0.902 184 R CB -0.929 29.364 30.300 -0.012 0.000 1.050 184 R HN 0.146 nan 8.270 nan 0.000 0.461 185 T N 0.708 115.260 114.554 -0.002 0.000 2.799 185 T HA 0.471 4.819 4.350 -0.003 0.000 0.296 185 T C 0.541 175.241 174.700 -0.001 0.000 0.947 185 T CA 0.361 62.461 62.100 -0.000 0.000 1.141 185 T CB -0.410 68.459 68.868 0.001 0.000 0.891 185 T HN 0.974 nan 8.240 nan 0.000 0.533 186 D N 3.151 123.551 120.400 -0.000 0.000 2.308 186 D HA 0.519 5.158 4.640 -0.003 0.000 0.251 186 D C 0.291 176.591 176.300 0.000 0.000 1.127 186 D CA -0.545 53.455 54.000 -0.001 0.000 0.876 186 D CB 0.322 41.122 40.800 -0.000 0.000 1.176 186 D HN 0.704 nan 8.370 nan 0.000 0.446 187 L N 2.521 123.744 121.223 -0.001 0.000 2.363 187 L HA 0.284 4.622 4.340 -0.003 0.000 0.286 187 L C 1.063 177.934 176.870 0.000 0.000 1.106 187 L CA -0.183 54.657 54.840 -0.000 0.000 0.859 187 L CB -0.148 41.910 42.059 -0.001 0.000 1.223 187 L HN 0.618 nan 8.230 nan 0.000 0.446 188 I N 0.000 120.571 120.570 0.001 0.000 2.984 188 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 188 I CA 0.000 61.301 61.300 0.002 0.000 1.566 188 I CB 0.000 38.002 38.000 0.003 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494