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 3g3d_1_B DATA FIRST_RESID 32 DATA SEQUENCE APKELSFGAR AELPRIHPVA SKLLRLMQKK ETNLCLSADV SLARELLQLA DATA SEQUENCE DALGPSICML KTHVDILNDF TLDVMKELIT LAKCHEFLIF EDRKFADIGN DATA SEQUENCE TVKKQYEGGI FKIASWADLV NAHVVPGSGV VKGLQEVGLP LHRGCLLIAE DATA SEQUENCE MSSTGSLATG DYTRAAVRMA EEHSEFVVGF ISGSRVSMKP EFLHLTPGVQ DATA SEQUENCE LEAGGDNLGQ QYNSPQEVIG KRGSDIIIVG RGIISAADRL EAAEMYRKAA DATA SEQUENCE WEAYLSRLG 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 32 A HA 0.000 nan 4.320 nan 0.000 0.244 32 A C 0.000 177.587 177.584 0.006 0.000 1.274 32 A CA 0.000 52.040 52.037 0.005 0.000 0.836 32 A CB 0.000 18.998 19.000 -0.002 0.000 0.831 33 P HA 0.484 nan 4.420 nan 0.000 0.278 33 P C -0.401 176.901 177.300 0.003 0.000 1.266 33 P CA -0.641 62.464 63.100 0.009 0.000 0.807 33 P CB 0.583 32.293 31.700 0.017 0.000 1.094 34 K N 0.799 121.197 120.400 -0.003 0.000 2.511 34 K HA -0.056 4.269 4.320 0.009 0.000 0.280 34 K C 0.174 176.767 176.600 -0.011 0.000 1.008 34 K CA 0.079 56.359 56.287 -0.012 0.000 1.050 34 K CB 0.177 32.669 32.500 -0.014 0.000 0.889 34 K HN 0.444 nan 8.250 nan 0.000 0.484 35 E N 4.344 124.529 120.200 -0.026 0.000 2.290 35 E HA 0.108 4.463 4.350 0.009 0.000 0.277 35 E C -0.892 175.685 176.600 -0.038 0.000 1.035 35 E CA -0.287 56.096 56.400 -0.029 0.000 0.873 35 E CB 0.535 30.201 29.700 -0.056 0.000 1.029 35 E HN 0.413 nan 8.360 nan 0.000 0.419 36 L N 3.597 124.814 121.223 -0.010 0.000 2.334 36 L HA 0.347 4.692 4.340 0.009 0.000 0.275 36 L C 0.433 177.297 176.870 -0.010 0.000 1.036 36 L CA -0.947 53.891 54.840 -0.002 0.000 0.807 36 L CB 1.620 43.697 42.059 0.031 0.000 1.231 36 L HN 0.659 nan 8.230 nan 0.000 0.438 37 S N 0.460 116.158 115.700 -0.004 0.000 2.580 37 S HA 0.121 4.596 4.470 0.009 0.000 0.266 37 S C 1.040 175.698 174.600 0.097 0.000 1.354 37 S CA -0.360 57.855 58.200 0.025 0.000 1.008 37 S CB 0.347 63.591 63.200 0.074 0.000 0.898 37 S HN 0.384 nan 8.310 nan 0.000 0.555 38 F N 1.610 121.686 119.950 0.209 0.000 2.120 38 F HA 0.055 4.586 4.527 0.008 0.000 0.300 38 F C 2.753 178.612 175.800 0.099 0.000 1.095 38 F CA 1.282 59.334 58.000 0.087 0.000 1.249 38 F CB -1.591 37.413 39.000 0.008 0.000 0.995 38 F HN 0.796 nan 8.300 nan 0.000 0.480 39 G N -0.678 108.306 108.800 0.305 0.000 2.442 39 G HA2 -0.167 3.798 3.960 0.009 0.000 0.219 39 G HA3 -0.167 3.798 3.960 0.009 0.000 0.219 39 G C 1.886 176.870 174.900 0.139 0.000 1.141 39 G CA 1.018 46.237 45.100 0.199 0.000 0.763 39 G HN 0.502 nan 8.290 nan 0.000 0.554 40 A N 0.697 123.592 122.820 0.125 0.000 1.897 40 A HA 0.105 4.430 4.320 0.009 0.000 0.215 40 A C 2.414 180.048 177.584 0.084 0.000 1.181 40 A CA 1.366 53.454 52.037 0.085 0.000 0.620 40 A CB -0.341 18.698 19.000 0.064 0.000 0.821 40 A HN 0.327 nan 8.150 nan 0.000 0.443 41 R N -0.237 120.331 120.500 0.113 0.000 2.127 41 R HA -0.127 4.218 4.340 0.009 0.000 0.238 41 R C 2.233 178.587 176.300 0.089 0.000 1.134 41 R CA 1.169 57.335 56.100 0.109 0.000 0.975 41 R CB -0.475 29.924 30.300 0.166 0.000 0.865 41 R HN 0.500 nan 8.270 nan 0.000 0.447 42 A N 0.946 123.827 122.820 0.103 0.000 2.125 42 A HA -0.152 4.173 4.320 0.009 0.000 0.219 42 A C 1.374 178.988 177.584 0.049 0.000 1.156 42 A CA 1.208 53.289 52.037 0.075 0.000 0.671 42 A CB -0.108 18.942 19.000 0.083 0.000 0.794 42 A HN 0.343 nan 8.150 nan 0.000 0.459 43 E N -0.699 119.530 120.200 0.047 0.000 2.498 43 E HA 0.243 4.599 4.350 0.009 0.000 0.203 43 E C -0.444 176.167 176.600 0.018 0.000 1.013 43 E CA -0.472 55.947 56.400 0.030 0.000 0.927 43 E CB 0.160 29.880 29.700 0.033 0.000 1.012 43 E HN 0.534 nan 8.360 nan 0.000 0.482 44 L N 1.948 123.181 121.223 0.017 0.000 2.514 44 L HA -0.020 4.325 4.340 0.009 0.000 0.280 44 L C -1.341 175.523 176.870 -0.010 0.000 1.223 44 L CA -0.992 53.850 54.840 0.003 0.000 0.864 44 L CB 0.155 42.211 42.059 -0.005 0.000 1.118 44 L HN -0.117 nan 8.230 nan 0.000 0.494 45 P HA -0.160 nan 4.420 nan 0.000 0.216 45 P C 0.842 178.124 177.300 -0.029 0.000 1.153 45 P CA 1.563 64.652 63.100 -0.019 0.000 0.858 45 P CB 0.138 31.828 31.700 -0.017 0.000 0.789 46 R N -1.638 118.836 120.500 -0.043 0.000 2.388 46 R HA 0.186 4.531 4.340 0.009 0.000 0.247 46 R C 0.483 176.744 176.300 -0.066 0.000 0.931 46 R CA -0.635 55.429 56.100 -0.060 0.000 1.082 46 R CB -0.392 29.857 30.300 -0.085 0.000 1.135 46 R HN 0.190 nan 8.270 nan 0.000 0.525 47 I N 1.258 121.802 120.570 -0.044 0.000 2.754 47 I HA -0.107 4.068 4.170 0.009 0.000 0.285 47 I C 0.523 176.647 176.117 0.011 0.000 1.166 47 I CA -0.039 61.248 61.300 -0.022 0.000 1.417 47 I CB 0.241 38.240 38.000 -0.001 0.000 1.382 47 I HN 0.112 nan 8.210 nan 0.000 0.588 48 H N 8.509 127.549 119.070 -0.051 0.000 2.582 48 H HA 0.250 4.811 4.556 0.008 0.000 0.345 48 H C -2.047 173.273 175.328 -0.013 0.000 1.104 48 H CA -1.805 54.229 56.048 -0.024 0.000 1.390 48 H CB 1.487 31.231 29.762 -0.031 0.000 1.461 48 H HN 0.427 nan 8.280 nan 0.000 0.551 49 P HA -0.197 nan 4.420 nan 0.000 0.216 49 P C 1.676 179.067 177.300 0.151 0.000 1.153 49 P CA 1.105 64.201 63.100 -0.006 0.000 0.858 49 P CB 0.315 31.954 31.700 -0.100 0.000 0.789 50 V N 0.054 120.205 119.914 0.395 0.000 2.295 50 V HA -0.253 3.872 4.120 0.009 0.000 0.246 50 V C 2.500 178.645 176.094 0.085 0.000 1.049 50 V CA 2.192 64.613 62.300 0.201 0.000 1.024 50 V CB -1.834 30.063 31.823 0.122 0.000 0.648 50 V HN 0.106 nan 8.190 nan 0.000 0.447 51 A N -0.394 122.476 122.820 0.084 0.000 1.883 51 A HA -0.285 4.041 4.320 0.009 0.000 0.217 51 A C 2.576 180.175 177.584 0.025 0.000 1.186 51 A CA 2.467 54.512 52.037 0.012 0.000 0.624 51 A CB -0.952 18.052 19.000 0.008 0.000 0.822 51 A HN 0.485 nan 8.150 nan 0.000 0.444 52 S N -0.588 115.142 115.700 0.050 0.000 2.359 52 S HA -0.244 4.231 4.470 0.009 0.000 0.224 52 S C 2.134 176.754 174.600 0.032 0.000 1.035 52 S CA 2.076 60.300 58.200 0.040 0.000 1.018 52 S CB -0.348 62.872 63.200 0.033 0.000 0.876 52 S HN 0.620 nan 8.310 nan 0.000 0.448 53 K N 0.038 120.458 120.400 0.033 0.000 2.032 53 K HA -0.153 4.172 4.320 0.009 0.000 0.209 53 K C 2.167 178.776 176.600 0.015 0.000 1.048 53 K CA 1.694 57.996 56.287 0.025 0.000 0.927 53 K CB -0.421 32.097 32.500 0.031 0.000 0.712 53 K HN 0.375 nan 8.250 nan 0.000 0.441 54 L N 1.573 122.796 121.223 0.001 0.000 1.989 54 L HA -0.163 4.182 4.340 0.009 0.000 0.211 54 L C 2.032 178.870 176.870 -0.054 0.000 1.071 54 L CA 1.615 56.438 54.840 -0.028 0.000 0.749 54 L CB -0.579 41.445 42.059 -0.059 0.000 0.890 54 L HN 0.252 nan 8.230 nan 0.000 0.431 55 L N -0.801 120.395 121.223 -0.045 0.000 2.042 55 L HA -0.253 4.092 4.340 0.009 0.000 0.210 55 L C 2.810 179.707 176.870 0.045 0.000 1.076 55 L CA 1.499 56.321 54.840 -0.031 0.000 0.749 55 L CB -0.584 41.506 42.059 0.052 0.000 0.893 55 L HN 0.270 nan 8.230 nan 0.000 0.432 56 R N 0.110 120.641 120.500 0.052 0.000 2.097 56 R HA -0.224 4.121 4.340 0.009 0.000 0.236 56 R C 2.290 178.625 176.300 0.059 0.000 1.135 56 R CA 2.148 58.288 56.100 0.067 0.000 0.934 56 R CB -0.699 29.630 30.300 0.048 0.000 0.846 56 R HN 0.334 nan 8.270 nan 0.000 0.431 57 L N -1.592 119.649 121.223 0.030 0.000 2.201 57 L HA -0.028 4.317 4.340 0.009 0.000 0.212 57 L C 2.107 178.982 176.870 0.008 0.000 1.105 57 L CA 1.564 56.417 54.840 0.023 0.000 0.775 57 L CB -0.542 41.532 42.059 0.026 0.000 0.913 57 L HN 0.066 nan 8.230 nan 0.000 0.440 58 M N -0.390 119.203 119.600 -0.012 0.000 2.086 58 M HA -0.187 4.299 4.480 0.009 0.000 0.261 58 M C 2.471 178.840 176.300 0.115 0.000 1.067 58 M CA 2.045 57.333 55.300 -0.021 0.000 1.116 58 M CB -0.371 32.096 32.600 -0.221 0.000 1.348 58 M HN 0.413 nan 8.290 nan 0.000 0.407 59 Q N 0.945 120.887 119.800 0.237 0.000 2.046 59 Q HA -0.190 4.155 4.340 0.009 0.000 0.200 59 Q C 1.893 177.986 176.000 0.155 0.000 0.975 59 Q CA 1.910 57.931 55.803 0.362 0.000 0.836 59 Q CB -0.164 28.771 28.738 0.329 0.000 0.896 59 Q HN 0.394 nan 8.270 nan 0.000 0.428 60 K N -0.144 120.304 120.400 0.080 0.000 2.057 60 K HA -0.162 4.163 4.320 0.009 0.000 0.207 60 K C 1.512 178.089 176.600 -0.038 0.000 1.049 60 K CA 1.602 57.908 56.287 0.031 0.000 0.931 60 K CB 0.008 32.526 32.500 0.030 0.000 0.714 60 K HN 0.086 nan 8.250 nan 0.000 0.440 61 K N 0.351 120.700 120.400 -0.085 0.000 2.379 61 K HA 0.038 4.363 4.320 0.009 0.000 0.194 61 K C -0.527 175.863 176.600 -0.350 0.000 1.031 61 K CA 0.366 56.564 56.287 -0.148 0.000 1.037 61 K CB 0.453 32.903 32.500 -0.084 0.000 0.824 61 K HN 0.200 nan 8.250 nan 0.000 0.516 62 E N 1.027 120.854 120.200 -0.621 0.000 2.320 62 E HA -0.192 4.163 4.350 0.009 0.000 0.234 62 E C -0.644 175.254 176.600 -1.170 0.000 1.183 62 E CA 0.544 55.979 56.400 -1.607 0.000 0.713 62 E CB -1.644 27.302 29.700 -1.256 0.000 1.226 62 E HN 0.169 nan 8.360 nan 0.000 0.382 63 T N 0.814 115.031 114.554 -0.561 0.000 2.921 63 T HA 0.391 4.746 4.350 0.009 0.000 0.297 63 T C -0.483 174.283 174.700 0.110 0.000 1.013 63 T CA -0.697 61.340 62.100 -0.104 0.000 0.990 63 T CB 0.795 69.613 68.868 -0.083 0.000 1.023 63 T HN 0.256 nan 8.240 nan 0.000 0.447 64 N N 4.782 123.640 118.700 0.263 0.000 2.541 64 N HA 0.224 4.970 4.740 0.009 0.000 0.297 64 N C -0.725 174.842 175.510 0.095 0.000 1.503 64 N CA -0.521 52.598 53.050 0.115 0.000 0.919 64 N CB 0.270 38.840 38.487 0.140 0.000 1.305 64 N HN 0.398 nan 8.380 nan 0.000 0.501 65 L N 0.428 121.693 121.223 0.070 0.000 2.296 65 L HA 0.541 4.887 4.340 0.009 0.000 0.286 65 L C -0.907 175.964 176.870 0.001 0.000 1.023 65 L CA -0.924 53.947 54.840 0.051 0.000 0.812 65 L CB 1.407 43.503 42.059 0.062 0.000 1.223 65 L HN 0.301 nan 8.230 nan 0.000 0.421 66 C N 6.661 125.960 119.300 -0.001 0.000 2.281 66 C HA 0.602 5.067 4.460 0.009 0.000 0.325 66 C C -0.224 174.732 174.990 -0.056 0.000 1.282 66 C CA -1.007 58.004 59.018 -0.010 0.000 1.640 66 C CB 0.023 27.796 27.740 0.054 0.000 2.288 66 C HN 0.875 nan 8.230 nan 0.000 0.507 67 L N 6.006 127.165 121.223 -0.107 0.000 2.319 67 L HA 0.389 4.734 4.340 0.009 0.000 0.280 67 L C 0.529 177.324 176.870 -0.125 0.000 1.099 67 L CA 0.884 55.642 54.840 -0.136 0.000 0.828 67 L CB 1.286 43.236 42.059 -0.183 0.000 1.150 67 L HN 0.771 nan 8.230 nan 0.000 0.442 68 S N 4.698 120.326 115.700 -0.120 0.000 2.473 68 S HA 0.539 5.015 4.470 0.009 0.000 0.312 68 S C 0.447 174.986 174.600 -0.102 0.000 1.087 68 S CA -0.392 57.736 58.200 -0.121 0.000 1.077 68 S CB -0.186 62.959 63.200 -0.090 0.000 1.065 68 S HN 0.865 nan 8.310 nan 0.000 0.510 69 A N 4.554 127.308 122.820 -0.110 0.000 3.063 69 A HA 0.242 4.568 4.320 0.009 0.000 0.263 69 A C -0.113 177.442 177.584 -0.047 0.000 1.736 69 A CA -0.462 51.525 52.037 -0.083 0.000 1.408 69 A CB -0.319 18.627 19.000 -0.090 0.000 1.108 69 A HN 0.702 nan 8.150 nan 0.000 0.621 70 D N 1.788 122.173 120.400 -0.024 0.000 2.517 70 D HA 0.329 4.975 4.640 0.009 0.000 0.220 70 D C 0.153 176.452 176.300 -0.000 0.000 1.158 70 D CA 0.416 54.425 54.000 0.016 0.000 0.992 70 D CB 0.633 41.456 40.800 0.039 0.000 1.058 70 D HN 0.370 nan 8.370 nan 0.000 0.516 71 V N -1.195 118.717 119.914 -0.003 0.000 3.074 71 V HA 0.613 4.738 4.120 0.009 0.000 0.314 71 V C 0.925 177.020 176.094 0.002 0.000 1.117 71 V CA -0.857 61.440 62.300 -0.005 0.000 1.014 71 V CB 1.946 33.761 31.823 -0.013 0.000 1.057 71 V HN 0.178 nan 8.190 nan 0.000 0.438 72 S N 1.456 117.158 115.700 0.004 0.000 2.524 72 S HA 0.421 4.896 4.470 0.009 0.000 0.215 72 S C 0.299 174.911 174.600 0.019 0.000 0.986 72 S CA -0.146 58.062 58.200 0.013 0.000 0.911 72 S CB -0.229 62.978 63.200 0.011 0.000 0.805 72 S HN 0.605 nan 8.310 nan 0.000 0.501 73 L N 1.610 122.839 121.223 0.010 0.000 2.322 73 L HA 0.593 4.938 4.340 0.009 0.000 0.281 73 L C 1.435 178.307 176.870 0.003 0.000 1.014 73 L CA -0.483 54.363 54.840 0.010 0.000 0.815 73 L CB 1.616 43.678 42.059 0.005 0.000 1.247 73 L HN 0.225 nan 8.230 nan 0.000 0.421 74 A N 3.939 126.760 122.820 0.003 0.000 1.927 74 A HA -0.228 4.097 4.320 0.009 0.000 0.220 74 A C 2.209 179.782 177.584 -0.018 0.000 1.185 74 A CA 2.055 54.083 52.037 -0.015 0.000 0.639 74 A CB -0.492 18.489 19.000 -0.031 0.000 0.820 74 A HN 0.915 nan 8.150 nan 0.000 0.451 75 R N 0.406 120.898 120.500 -0.013 0.000 2.148 75 R HA -0.163 4.182 4.340 0.009 0.000 0.227 75 R C 1.737 178.031 176.300 -0.009 0.000 1.103 75 R CA 1.740 57.834 56.100 -0.011 0.000 0.983 75 R CB -0.288 30.007 30.300 -0.008 0.000 0.874 75 R HN 0.791 nan 8.270 nan 0.000 0.451 76 E N 0.407 120.602 120.200 -0.009 0.000 2.190 76 E HA -0.130 4.225 4.350 0.009 0.000 0.191 76 E C 2.106 178.696 176.600 -0.017 0.000 0.978 76 E CA 0.331 56.724 56.400 -0.012 0.000 0.839 76 E CB -0.374 29.320 29.700 -0.011 0.000 0.787 76 E HN 0.215 nan 8.360 nan 0.000 0.473 77 L N 1.631 122.843 121.223 -0.018 0.000 2.012 77 L HA -0.159 4.186 4.340 0.009 0.000 0.210 77 L C 2.148 179.010 176.870 -0.014 0.000 1.073 77 L CA 1.703 56.529 54.840 -0.024 0.000 0.748 77 L CB -0.337 41.706 42.059 -0.026 0.000 0.891 77 L HN 0.125 nan 8.230 nan 0.000 0.431 78 L N -1.115 120.105 121.223 -0.005 0.000 2.093 78 L HA -0.189 4.156 4.340 0.009 0.000 0.208 78 L C 2.667 179.549 176.870 0.020 0.000 1.085 78 L CA 1.244 56.093 54.840 0.016 0.000 0.755 78 L CB -0.606 41.458 42.059 0.008 0.000 0.904 78 L HN 0.386 nan 8.230 nan 0.000 0.435 79 Q N -0.009 119.794 119.800 0.004 0.000 2.096 79 Q HA -0.202 4.143 4.340 0.009 0.000 0.204 79 Q C 2.355 178.346 176.000 -0.015 0.000 0.982 79 Q CA 1.541 57.344 55.803 0.000 0.000 0.850 79 Q CB -0.080 28.655 28.738 -0.005 0.000 0.901 79 Q HN 0.484 nan 8.270 nan 0.000 0.422 80 L N -0.571 120.634 121.223 -0.030 0.000 2.044 80 L HA -0.132 4.213 4.340 0.009 0.000 0.205 80 L C 2.458 179.274 176.870 -0.089 0.000 1.075 80 L CA 0.897 55.701 54.840 -0.060 0.000 0.747 80 L CB -0.548 41.471 42.059 -0.068 0.000 0.903 80 L HN 0.213 nan 8.230 nan 0.000 0.435 81 A N -0.154 122.628 122.820 -0.063 0.000 1.908 81 A HA -0.305 4.020 4.320 0.009 0.000 0.218 81 A C 2.006 179.598 177.584 0.013 0.000 1.181 81 A CA 2.301 54.305 52.037 -0.055 0.000 0.627 81 A CB -0.630 18.433 19.000 0.104 0.000 0.818 81 A HN 0.455 nan 8.150 nan 0.000 0.445 82 D N -0.383 120.047 120.400 0.050 0.000 2.091 82 D HA 0.019 4.664 4.640 0.009 0.000 0.199 82 D C 2.084 178.303 176.300 -0.134 0.000 0.980 82 D CA 1.695 55.739 54.000 0.073 0.000 0.831 82 D CB -0.310 40.569 40.800 0.132 0.000 0.987 82 D HN 0.300 nan 8.370 nan 0.000 0.460 83 A N -0.395 122.370 122.820 -0.091 0.000 1.968 83 A HA -0.005 4.320 4.320 0.009 0.000 0.217 83 A C 1.988 179.477 177.584 -0.160 0.000 1.169 83 A CA 0.831 52.807 52.037 -0.102 0.000 0.638 83 A CB -0.323 18.645 19.000 -0.054 0.000 0.812 83 A HN 0.310 nan 8.150 nan 0.000 0.446 84 L N -0.708 120.406 121.223 -0.182 0.000 2.585 84 L HA 0.224 4.569 4.340 0.009 0.000 0.226 84 L C 2.400 179.123 176.870 -0.246 0.000 1.113 84 L CA 0.867 55.597 54.840 -0.184 0.000 0.876 84 L CB -0.566 41.396 42.059 -0.162 0.000 1.072 84 L HN 0.343 nan 8.230 nan 0.000 0.468 85 G N 1.009 109.608 108.800 -0.336 0.000 2.476 85 G HA2 -0.231 3.734 3.960 0.009 0.000 0.218 85 G HA3 -0.231 3.734 3.960 0.009 0.000 0.218 85 G C -0.608 174.259 174.900 -0.056 0.000 1.164 85 G CA 0.754 45.721 45.100 -0.222 0.000 0.768 85 G HN 0.290 nan 8.290 nan 0.000 0.560 86 P HA 0.011 nan 4.420 nan 0.000 0.221 86 P C 1.834 179.118 177.300 -0.025 0.000 1.145 86 P CA 1.280 64.376 63.100 -0.006 0.000 0.795 86 P CB 0.120 31.808 31.700 -0.020 0.000 0.775 87 S N -1.012 114.648 115.700 -0.066 0.000 2.535 87 S HA 0.156 4.631 4.470 0.009 0.000 0.214 87 S C 0.985 175.551 174.600 -0.057 0.000 0.980 87 S CA -0.168 57.996 58.200 -0.059 0.000 0.907 87 S CB -0.442 62.724 63.200 -0.056 0.000 0.790 87 S HN 0.170 nan 8.310 nan 0.000 0.510 88 I N -1.441 119.086 120.570 -0.070 0.000 2.646 88 I HA 0.458 4.633 4.170 0.009 0.000 0.299 88 I C 1.108 177.222 176.117 -0.005 0.000 1.036 88 I CA -1.210 60.041 61.300 -0.082 0.000 1.074 88 I CB 1.573 39.446 38.000 -0.213 0.000 1.258 88 I HN 0.105 nan 8.210 nan 0.000 0.430 89 C N 3.043 122.345 119.300 0.002 0.000 2.563 89 C HA 0.471 4.936 4.460 0.009 0.000 0.268 89 C C 0.536 175.596 174.990 0.116 0.000 1.365 89 C CA -0.170 58.877 59.018 0.047 0.000 1.754 89 C CB -0.617 27.110 27.740 -0.021 0.000 1.932 89 C HN 0.875 nan 8.230 nan 0.000 0.536 90 M N 0.344 119.980 119.600 0.060 0.000 2.471 90 M HA 0.555 5.040 4.480 0.009 0.000 0.284 90 M C -2.391 173.888 176.300 -0.035 0.000 1.203 90 M CA -0.619 54.749 55.300 0.114 0.000 0.915 90 M CB 2.003 34.667 32.600 0.108 0.000 1.734 90 M HN 0.239 nan 8.290 nan 0.000 0.485 91 L N 3.911 125.147 121.223 0.022 0.000 2.349 91 L HA 0.599 4.944 4.340 0.009 0.000 0.278 91 L C -1.202 175.689 176.870 0.035 0.000 0.996 91 L CA -0.290 54.486 54.840 -0.106 0.000 0.825 91 L CB 1.391 43.316 42.059 -0.224 0.000 1.243 91 L HN 0.723 nan 8.230 nan 0.000 0.412 92 K N 3.291 123.654 120.400 -0.062 0.000 2.185 92 K HA 0.572 4.897 4.320 0.009 0.000 0.269 92 K C -0.768 175.687 176.600 -0.242 0.000 0.987 92 K CA -0.416 55.755 56.287 -0.195 0.000 0.865 92 K CB 1.228 33.526 32.500 -0.336 0.000 1.090 92 K HN 0.715 nan 8.250 nan 0.000 0.450 93 T N 0.521 114.919 114.554 -0.261 0.000 2.912 93 T HA 0.343 4.698 4.350 0.009 0.000 0.288 93 T C -0.600 173.873 174.700 -0.380 0.000 1.030 93 T CA -0.772 61.209 62.100 -0.199 0.000 1.020 93 T CB 1.136 69.991 68.868 -0.021 0.000 1.056 93 T HN 0.662 nan 8.240 nan 0.000 0.480 94 H N 1.272 120.259 119.070 -0.139 0.000 2.632 94 H HA 0.385 4.946 4.556 0.008 0.000 0.258 94 H C 1.420 176.631 175.328 -0.196 0.000 1.278 94 H CA -0.817 55.129 56.048 -0.171 0.000 1.352 94 H CB 0.933 30.605 29.762 -0.150 0.000 1.418 94 H HN 0.595 nan 8.280 nan 0.000 0.513 95 V N -0.323 119.485 119.914 -0.175 0.000 2.720 95 V HA -0.198 3.927 4.120 0.009 0.000 0.256 95 V C 1.691 177.445 176.094 -0.568 0.000 1.082 95 V CA 1.691 63.762 62.300 -0.382 0.000 1.101 95 V CB -0.105 31.379 31.823 -0.565 0.000 0.693 95 V HN 0.691 nan 8.190 nan 0.000 0.479 96 D N 0.225 120.317 120.400 -0.512 0.000 2.378 96 D HA -0.036 4.609 4.640 0.009 0.000 0.227 96 D C 1.534 177.810 176.300 -0.041 0.000 1.012 96 D CA 0.660 54.526 54.000 -0.223 0.000 0.905 96 D CB -0.300 40.456 40.800 -0.074 0.000 0.895 96 D HN 0.576 nan 8.370 nan 0.000 0.532 97 I N -0.449 120.091 120.570 -0.051 0.000 4.070 97 I HA 0.085 4.260 4.170 0.009 0.000 0.328 97 I C 0.786 176.916 176.117 0.022 0.000 1.298 97 I CA -0.273 61.018 61.300 -0.014 0.000 1.173 97 I CB 0.538 38.518 38.000 -0.033 0.000 1.051 97 I HN -0.148 nan 8.210 nan 0.000 0.409 98 L N 2.784 124.029 121.223 0.037 0.000 2.456 98 L HA 0.076 4.422 4.340 0.009 0.000 0.277 98 L C 1.143 178.086 176.870 0.122 0.000 1.124 98 L CA -0.097 54.792 54.840 0.082 0.000 0.880 98 L CB 0.246 42.382 42.059 0.129 0.000 1.192 98 L HN 0.225 nan 8.230 nan 0.000 0.463 99 N N 2.106 120.857 118.700 0.084 0.000 2.289 99 N HA -0.139 4.606 4.740 0.009 0.000 0.184 99 N C 0.511 176.085 175.510 0.107 0.000 1.016 99 N CA 1.093 54.194 53.050 0.084 0.000 0.872 99 N CB -0.007 38.510 38.487 0.051 0.000 0.973 99 N HN 0.653 nan 8.380 nan 0.000 0.433 100 D N -1.097 119.368 120.400 0.108 0.000 2.891 100 D HA 0.009 4.655 4.640 0.009 0.000 0.312 100 D C -0.233 176.133 176.300 0.110 0.000 1.354 100 D CA -0.768 53.288 54.000 0.093 0.000 0.838 100 D CB -1.254 39.570 40.800 0.039 0.000 1.117 100 D HN 0.012 nan 8.370 nan 0.000 0.473 101 F N 2.741 122.725 119.950 0.056 0.000 2.607 101 F HA 0.304 4.836 4.527 0.009 0.000 0.374 101 F C 0.300 176.138 175.800 0.063 0.000 1.104 101 F CA 0.476 58.518 58.000 0.069 0.000 1.296 101 F CB 0.655 39.775 39.000 0.199 0.000 1.085 101 F HN 0.109 nan 8.300 nan 0.000 0.584 102 T N 3.715 117.737 114.554 -0.886 0.000 2.864 102 T HA 0.367 4.722 4.350 0.009 0.000 0.299 102 T C 0.690 174.678 174.700 -1.186 0.000 1.166 102 T CA -0.965 60.630 62.100 -0.842 0.000 1.007 102 T CB 1.239 69.905 68.868 -0.336 0.000 1.219 102 T HN 0.664 nan 8.240 nan 0.000 0.506 103 L N 0.370 121.194 121.223 -0.665 0.000 2.127 103 L HA -0.038 4.307 4.340 0.009 0.000 0.211 103 L C 2.417 179.122 176.870 -0.274 0.000 1.089 103 L CA 1.721 56.351 54.840 -0.350 0.000 0.757 103 L CB -0.519 41.522 42.059 -0.031 0.000 0.899 103 L HN 0.840 nan 8.230 nan 0.000 0.434 104 D N -0.345 119.913 120.400 -0.237 0.000 2.149 104 D HA -0.198 4.447 4.640 0.009 0.000 0.198 104 D C 2.214 178.403 176.300 -0.185 0.000 0.990 104 D CA 1.310 55.213 54.000 -0.163 0.000 0.839 104 D CB 0.101 40.828 40.800 -0.121 0.000 0.948 104 D HN 0.147 nan 8.370 nan 0.000 0.460 105 V N -0.237 119.519 119.914 -0.263 0.000 2.407 105 V HA -0.209 3.917 4.120 0.009 0.000 0.248 105 V C 1.929 177.883 176.094 -0.234 0.000 1.055 105 V CA 1.389 63.555 62.300 -0.223 0.000 1.049 105 V CB -0.398 31.302 31.823 -0.205 0.000 0.662 105 V HN 0.182 nan 8.190 nan 0.000 0.455 106 M N 0.089 119.482 119.600 -0.345 0.000 2.117 106 M HA -0.129 4.356 4.480 0.009 0.000 0.262 106 M C 2.245 178.449 176.300 -0.159 0.000 1.065 106 M CA 2.335 57.410 55.300 -0.374 0.000 1.114 106 M CB -1.227 30.980 32.600 -0.655 0.000 1.361 106 M HN 0.425 nan 8.290 nan 0.000 0.408 107 K N 0.772 121.103 120.400 -0.115 0.000 2.032 107 K HA -0.174 4.152 4.320 0.009 0.000 0.209 107 K C 1.797 178.372 176.600 -0.042 0.000 1.048 107 K CA 1.592 57.851 56.287 -0.046 0.000 0.927 107 K CB 0.046 32.522 32.500 -0.041 0.000 0.712 107 K HN 0.396 nan 8.250 nan 0.000 0.441 108 E N 0.197 120.361 120.200 -0.059 0.000 2.153 108 E HA -0.214 4.141 4.350 0.009 0.000 0.194 108 E C 1.941 178.534 176.600 -0.012 0.000 0.988 108 E CA 0.955 57.334 56.400 -0.037 0.000 0.811 108 E CB -0.082 29.591 29.700 -0.045 0.000 0.746 108 E HN 0.184 nan 8.360 nan 0.000 0.466 109 L N 0.975 122.184 121.223 -0.023 0.000 2.072 109 L HA -0.082 4.263 4.340 0.009 0.000 0.205 109 L C 2.072 178.965 176.870 0.038 0.000 1.079 109 L CA 1.350 56.209 54.840 0.033 0.000 0.752 109 L CB -0.161 41.896 42.059 -0.004 0.000 0.906 109 L HN 0.073 nan 8.230 nan 0.000 0.436 110 I N -0.920 119.658 120.570 0.013 0.000 2.208 110 I HA -0.334 3.841 4.170 0.009 0.000 0.245 110 I C 2.192 178.275 176.117 -0.058 0.000 1.097 110 I CA 1.743 63.043 61.300 0.000 0.000 1.363 110 I CB -0.614 37.413 38.000 0.045 0.000 1.051 110 I HN 0.284 nan 8.210 nan 0.000 0.413 111 T N 1.292 115.821 114.554 -0.042 0.000 2.665 111 T HA -0.194 4.161 4.350 0.009 0.000 0.268 111 T C 1.912 176.556 174.700 -0.093 0.000 1.035 111 T CA 1.403 63.466 62.100 -0.061 0.000 1.151 111 T CB -0.384 68.460 68.868 -0.040 0.000 0.862 111 T HN 0.261 nan 8.240 nan 0.000 0.438 112 L N 0.567 121.766 121.223 -0.040 0.000 2.093 112 L HA -0.057 4.288 4.340 0.009 0.000 0.208 112 L C 3.054 179.799 176.870 -0.208 0.000 1.085 112 L CA 1.060 55.920 54.840 0.034 0.000 0.755 112 L CB -0.680 41.531 42.059 0.252 0.000 0.904 112 L HN 0.255 nan 8.230 nan 0.000 0.435 113 A N 0.244 122.749 122.820 -0.525 0.000 1.902 113 A HA -0.230 4.095 4.320 0.009 0.000 0.217 113 A C 2.334 179.535 177.584 -0.637 0.000 1.181 113 A CA 1.773 53.083 52.037 -1.213 0.000 0.623 113 A CB -0.313 18.274 19.000 -0.688 0.000 0.818 113 A HN 0.315 nan 8.150 nan 0.000 0.443 114 K N -1.081 119.122 120.400 -0.328 0.000 2.062 114 K HA -0.112 4.213 4.320 0.009 0.000 0.205 114 K C 2.214 178.698 176.600 -0.192 0.000 1.051 114 K CA 1.199 57.365 56.287 -0.202 0.000 0.941 114 K CB -0.514 31.909 32.500 -0.128 0.000 0.719 114 K HN 0.603 nan 8.250 nan 0.000 0.440 115 C N 1.029 120.189 119.300 -0.233 0.000 2.436 115 C HA -0.108 4.357 4.460 0.009 0.000 0.277 115 C C 2.397 177.209 174.990 -0.297 0.000 1.241 115 C CA 0.831 59.674 59.018 -0.291 0.000 1.721 115 C CB -0.833 26.663 27.740 -0.407 0.000 2.043 115 C HN 0.443 nan 8.230 nan 0.000 0.472 116 H N -0.040 118.993 119.070 -0.061 0.000 2.563 116 H HA 0.196 4.758 4.556 0.009 0.000 0.264 116 H C 0.316 175.667 175.328 0.038 0.000 0.957 116 H CA 0.872 56.947 56.048 0.045 0.000 1.173 116 H CB -0.292 29.613 29.762 0.238 0.000 1.420 116 H HN 0.653 nan 8.280 nan 0.000 0.551 117 E N 0.130 120.316 120.200 -0.022 0.000 2.484 117 E HA -0.176 4.179 4.350 0.009 0.000 0.181 117 E C -1.170 175.491 176.600 0.101 0.000 1.458 117 E CA 0.263 56.653 56.400 -0.018 0.000 0.667 117 E CB -1.713 28.005 29.700 0.030 0.000 1.125 117 E HN 0.354 nan 8.360 nan 0.000 0.384 118 F N -1.526 118.460 119.950 0.059 0.000 2.626 118 F HA 0.693 5.225 4.527 0.008 0.000 0.311 118 F C -0.551 175.283 175.800 0.056 0.000 1.088 118 F CA -1.501 56.526 58.000 0.046 0.000 0.949 118 F CB 1.004 40.031 39.000 0.045 0.000 1.322 118 F HN -0.078 nan 8.300 nan 0.000 0.461 119 L N 2.525 123.927 121.223 0.298 0.000 2.421 119 L HA 0.496 4.841 4.340 0.009 0.000 0.263 119 L C -0.327 176.760 176.870 0.363 0.000 1.122 119 L CA -0.869 54.105 54.840 0.224 0.000 0.804 119 L CB 1.545 43.682 42.059 0.131 0.000 1.150 119 L HN 0.613 nan 8.230 nan 0.000 0.457 120 I N 2.075 122.829 120.570 0.307 0.000 2.354 120 I HA 0.236 4.411 4.170 0.009 0.000 0.292 120 I C -0.822 175.517 176.117 0.370 0.000 0.989 120 I CA -0.283 61.241 61.300 0.373 0.000 1.188 120 I CB 1.561 39.808 38.000 0.413 0.000 1.342 120 I HN 0.290 nan 8.210 nan 0.000 0.457 121 F N 6.887 126.924 119.950 0.145 0.000 2.445 121 F HA 0.453 4.985 4.527 0.008 0.000 0.348 121 F C -0.213 175.622 175.800 0.057 0.000 1.125 121 F CA -1.551 56.484 58.000 0.057 0.000 0.983 121 F CB 1.182 40.181 39.000 -0.002 0.000 1.198 121 F HN 0.397 nan 8.300 nan 0.000 0.436 122 E N 3.738 124.075 120.200 0.227 0.000 2.194 122 E HA 0.141 4.496 4.350 0.009 0.000 0.284 122 E C -0.871 175.567 176.600 -0.269 0.000 1.035 122 E CA 0.010 56.400 56.400 -0.016 0.000 0.836 122 E CB 0.659 30.370 29.700 0.020 0.000 1.070 122 E HN 0.504 nan 8.360 nan 0.000 0.401 123 D N 3.624 123.649 120.400 -0.625 0.000 2.994 123 D HA 0.068 4.713 4.640 0.009 0.000 0.240 123 D C 0.695 176.811 176.300 -0.307 0.000 1.195 123 D CA -0.055 53.522 54.000 -0.704 0.000 0.957 123 D CB -0.027 40.142 40.800 -1.052 0.000 1.105 123 D HN 0.323 nan 8.370 nan 0.000 0.477 124 R N 1.452 121.788 120.500 -0.275 0.000 2.275 124 R HA 0.099 4.445 4.340 0.009 0.000 0.199 124 R C 0.347 176.401 176.300 -0.410 0.000 0.989 124 R CA 0.281 56.133 56.100 -0.414 0.000 1.016 124 R CB -0.292 29.521 30.300 -0.812 0.000 0.918 124 R HN 0.046 nan 8.270 nan 0.000 0.473 125 K N 0.752 121.015 120.400 -0.229 0.000 3.311 125 K HA -0.213 4.112 4.320 0.009 0.000 0.270 125 K C -0.938 175.663 176.600 0.002 0.000 0.927 125 K CA 0.484 56.707 56.287 -0.107 0.000 0.706 125 K CB -1.863 30.636 32.500 -0.001 0.000 1.418 125 K HN 0.159 nan 8.250 nan 0.000 0.459 126 F N 0.611 120.582 119.950 0.035 0.000 2.629 126 F HA -0.030 4.502 4.527 0.008 0.000 0.377 126 F C 1.280 177.146 175.800 0.110 0.000 1.101 126 F CA 0.961 58.988 58.000 0.046 0.000 1.301 126 F CB 0.636 39.621 39.000 -0.025 0.000 1.062 126 F HN 0.332 nan 8.300 nan 0.000 0.583 127 A N 2.764 125.753 122.820 0.283 0.000 3.368 127 A HA 0.299 4.624 4.320 0.009 0.000 0.211 127 A C -0.906 176.759 177.584 0.135 0.000 1.004 127 A CA -0.468 51.694 52.037 0.207 0.000 1.059 127 A CB -0.114 18.989 19.000 0.171 0.000 1.298 127 A HN 0.649 nan 8.150 nan 0.000 0.613 128 D N 0.017 120.498 120.400 0.136 0.000 2.636 128 D HA 0.487 5.132 4.640 0.009 0.000 0.275 128 D C 0.123 176.461 176.300 0.062 0.000 1.130 128 D CA -0.364 53.692 54.000 0.092 0.000 1.031 128 D CB 1.817 42.681 40.800 0.107 0.000 1.451 128 D HN 0.519 nan 8.370 nan 0.000 0.505 129 I N -1.210 119.385 120.570 0.042 0.000 2.836 129 I HA 0.336 4.512 4.170 0.009 0.000 0.285 129 I C 1.501 177.622 176.117 0.008 0.000 1.174 129 I CA -0.123 61.189 61.300 0.021 0.000 1.405 129 I CB 0.625 38.635 38.000 0.017 0.000 1.385 129 I HN 0.405 nan 8.210 nan 0.000 0.594 130 G N 3.607 112.401 108.800 -0.010 0.000 2.513 130 G HA2 -0.356 3.609 3.960 0.009 0.000 0.219 130 G HA3 -0.356 3.609 3.960 0.009 0.000 0.219 130 G C 1.341 176.224 174.900 -0.028 0.000 1.160 130 G CA 1.224 46.304 45.100 -0.032 0.000 0.767 130 G HN 0.942 nan 8.290 nan 0.000 0.571 131 N N -0.117 118.576 118.700 -0.012 0.000 2.149 131 N HA -0.120 4.625 4.740 0.009 0.000 0.188 131 N C 2.103 177.614 175.510 0.002 0.000 1.019 131 N CA 1.776 54.822 53.050 -0.008 0.000 0.857 131 N CB -0.073 38.413 38.487 -0.002 0.000 0.997 131 N HN 0.286 nan 8.380 nan 0.000 0.426 132 T N 0.833 115.396 114.554 0.015 0.000 2.809 132 T HA -0.066 4.289 4.350 0.009 0.000 0.260 132 T C 2.089 176.819 174.700 0.050 0.000 1.039 132 T CA 1.324 63.447 62.100 0.038 0.000 1.141 132 T CB -0.322 68.577 68.868 0.051 0.000 0.869 132 T HN 0.309 nan 8.240 nan 0.000 0.437 133 V N 0.792 120.721 119.914 0.026 0.000 2.392 133 V HA -0.162 3.963 4.120 0.009 0.000 0.249 133 V C 2.273 178.300 176.094 -0.110 0.000 1.059 133 V CA 1.776 64.054 62.300 -0.037 0.000 1.051 133 V CB -0.819 30.922 31.823 -0.137 0.000 0.658 133 V HN 0.329 nan 8.190 nan 0.000 0.455 134 K N 0.597 120.958 120.400 -0.065 0.000 2.044 134 K HA -0.229 4.096 4.320 0.009 0.000 0.210 134 K C 2.339 178.950 176.600 0.019 0.000 1.049 134 K CA 2.377 58.647 56.287 -0.028 0.000 0.927 134 K CB -0.186 32.292 32.500 -0.036 0.000 0.713 134 K HN 0.596 nan 8.250 nan 0.000 0.443 135 K N 0.122 120.540 120.400 0.031 0.000 2.103 135 K HA -0.129 4.196 4.320 0.009 0.000 0.204 135 K C 2.213 178.878 176.600 0.108 0.000 1.052 135 K CA 1.229 57.545 56.287 0.050 0.000 0.945 135 K CB -0.022 32.502 32.500 0.040 0.000 0.722 135 K HN 0.234 nan 8.250 nan 0.000 0.443 136 Q N -0.389 119.511 119.800 0.166 0.000 2.226 136 Q HA -0.187 4.158 4.340 0.009 0.000 0.204 136 Q C 1.709 177.968 176.000 0.433 0.000 0.975 136 Q CA 1.283 57.268 55.803 0.303 0.000 0.866 136 Q CB -0.084 28.907 28.738 0.420 0.000 0.915 136 Q HN 0.326 nan 8.270 nan 0.000 0.440 137 Y N 0.841 121.213 120.300 0.120 0.000 2.269 137 Y HA -0.030 4.526 4.550 0.010 0.000 0.294 137 Y C 1.917 177.835 175.900 0.030 0.000 1.120 137 Y CA 1.194 59.332 58.100 0.064 0.000 1.159 137 Y CB 0.127 38.431 38.460 -0.261 0.000 1.024 137 Y HN 0.018 nan 8.280 nan 0.000 0.532 138 E N -0.581 119.610 120.200 -0.016 0.000 2.140 138 E HA 0.134 4.490 4.350 0.009 0.000 0.191 138 E C 1.235 177.826 176.600 -0.015 0.000 0.973 138 E CA 0.595 56.919 56.400 -0.126 0.000 0.829 138 E CB -0.073 29.551 29.700 -0.127 0.000 0.781 138 E HN 0.466 nan 8.360 nan 0.000 0.466 139 G N -0.722 108.106 108.800 0.046 0.000 3.175 139 G HA2 0.502 4.468 3.960 0.009 0.000 0.153 139 G HA3 0.502 4.468 3.960 0.009 0.000 0.153 139 G C 0.287 175.232 174.900 0.075 0.000 1.216 139 G CA -0.111 45.020 45.100 0.052 0.000 0.943 139 G HN 0.468 nan 8.290 nan 0.000 0.611 140 G N -0.663 108.160 108.800 0.038 0.000 2.641 140 G HA2 -0.152 3.813 3.960 0.009 0.000 0.254 140 G HA3 -0.152 3.813 3.960 0.009 0.000 0.254 140 G C 1.120 176.009 174.900 -0.018 0.000 1.315 140 G CA 0.894 45.986 45.100 -0.012 0.000 0.907 140 G HN 1.624 nan 8.290 nan 0.000 0.572 141 I N -3.328 117.149 120.570 -0.154 0.000 2.761 141 I HA 0.255 4.430 4.170 0.009 0.000 0.261 141 I C 2.257 178.440 176.117 0.111 0.000 1.198 141 I CA 1.363 62.615 61.300 -0.079 0.000 1.482 141 I CB -0.284 37.600 38.000 -0.194 0.000 1.100 141 I HN 0.265 nan 8.210 nan 0.000 0.445 142 F N 1.808 121.822 119.950 0.108 0.000 2.416 142 F HA 0.207 4.739 4.527 0.008 0.000 0.296 142 F C 1.122 177.195 175.800 0.454 0.000 1.099 142 F CA -0.325 57.755 58.000 0.133 0.000 1.427 142 F CB -0.697 38.272 39.000 -0.053 0.000 1.079 142 F HN -0.020 nan 8.300 nan 0.000 0.536 143 K N 0.645 121.294 120.400 0.416 0.000 3.490 143 K HA -0.249 4.076 4.320 0.009 0.000 0.273 143 K C 1.002 177.659 176.600 0.095 0.000 0.916 143 K CA 0.132 56.571 56.287 0.252 0.000 0.718 143 K CB -1.819 30.836 32.500 0.258 0.000 1.477 143 K HN 0.358 nan 8.250 nan 0.000 0.452 144 I N 0.351 120.923 120.570 0.003 0.000 2.151 144 I HA -0.358 3.817 4.170 0.009 0.000 0.243 144 I C 2.542 178.218 176.117 -0.736 0.000 1.080 144 I CA 1.877 62.874 61.300 -0.505 0.000 1.339 144 I CB -0.310 37.660 38.000 -0.049 0.000 1.039 144 I HN 0.602 nan 8.210 nan 0.000 0.409 145 A N 0.561 123.101 122.820 -0.466 0.000 2.084 145 A HA -0.253 4.073 4.320 0.009 0.000 0.221 145 A C 2.442 179.829 177.584 -0.329 0.000 1.161 145 A CA 2.161 53.858 52.037 -0.566 0.000 0.653 145 A CB -0.823 17.586 19.000 -0.985 0.000 0.802 145 A HN 0.589 nan 8.150 nan 0.000 0.457 146 S N -0.868 114.685 115.700 -0.246 0.000 2.423 146 S HA -0.124 4.351 4.470 0.009 0.000 0.231 146 S C 1.585 176.245 174.600 0.099 0.000 1.014 146 S CA 1.122 59.307 58.200 -0.024 0.000 0.965 146 S CB -0.578 62.696 63.200 0.123 0.000 0.785 146 S HN 1.013 nan 8.310 nan 0.000 0.495 147 W N 0.024 121.386 121.300 0.104 0.000 2.592 147 W HA 0.669 5.335 4.660 0.010 0.000 0.306 147 W C 0.018 176.616 176.519 0.132 0.000 0.991 147 W CA -0.280 57.133 57.345 0.112 0.000 1.430 147 W CB 0.010 29.545 29.460 0.125 0.000 1.017 147 W HN 0.336 nan 8.180 nan 0.000 0.557 148 A N 2.657 125.379 122.820 -0.164 0.000 2.260 148 A HA 0.275 4.601 4.320 0.009 0.000 0.312 148 A C 0.945 178.579 177.584 0.083 0.000 1.321 148 A CA -0.173 51.847 52.037 -0.028 0.000 0.928 148 A CB 0.476 19.285 19.000 -0.318 0.000 1.158 148 A HN 0.095 nan 8.150 nan 0.000 0.542 149 D N 1.659 122.146 120.400 0.145 0.000 2.117 149 D HA -0.054 4.591 4.640 0.009 0.000 0.197 149 D C 0.399 176.737 176.300 0.063 0.000 0.987 149 D CA 1.571 55.638 54.000 0.110 0.000 0.829 149 D CB 0.140 41.003 40.800 0.105 0.000 0.961 149 D HN 0.526 nan 8.370 nan 0.000 0.460 150 L N -0.118 121.145 121.223 0.068 0.000 2.371 150 L HA 0.449 4.794 4.340 0.009 0.000 0.262 150 L C -0.259 176.680 176.870 0.115 0.000 1.006 150 L CA -0.952 53.857 54.840 -0.051 0.000 0.818 150 L CB 2.742 44.627 42.059 -0.291 0.000 1.354 150 L HN -0.218 nan 8.230 nan 0.000 0.415 151 V N -1.583 118.341 119.914 0.016 0.000 3.156 151 V HA 0.753 4.878 4.120 0.009 0.000 0.310 151 V C -1.438 174.706 176.094 0.083 0.000 1.234 151 V CA -0.735 61.676 62.300 0.186 0.000 1.065 151 V CB 2.104 34.014 31.823 0.144 0.000 1.088 151 V HN 0.915 nan 8.190 nan 0.000 0.451 152 N N 0.133 118.956 118.700 0.205 0.000 2.405 152 N HA 0.902 5.647 4.740 0.009 0.000 0.285 152 N C -0.831 174.726 175.510 0.080 0.000 1.262 152 N CA -0.196 52.894 53.050 0.067 0.000 0.773 152 N CB 2.103 40.674 38.487 0.141 0.000 1.490 152 N HN 1.578 nan 8.380 nan 0.000 0.486 153 A N -0.295 122.515 122.820 -0.017 0.000 2.549 153 A HA 0.507 4.833 4.320 0.009 0.000 0.297 153 A C -1.283 176.267 177.584 -0.057 0.000 1.061 153 A CA -0.720 51.340 52.037 0.038 0.000 0.690 153 A CB 0.955 19.991 19.000 0.060 0.000 1.287 153 A HN 0.729 nan 8.150 nan 0.000 0.402 154 H N 0.841 119.970 119.070 0.099 0.000 2.551 154 H HA 0.305 4.865 4.556 0.007 0.000 0.358 154 H C 1.289 176.655 175.328 0.063 0.000 1.151 154 H CA 0.888 57.004 56.048 0.113 0.000 1.374 154 H CB 1.788 31.631 29.762 0.134 0.000 1.473 154 H HN 0.633 nan 8.280 nan 0.000 0.574 155 V N 0.210 120.225 119.914 0.167 0.000 3.660 155 V HA -0.008 4.117 4.120 0.009 0.000 0.276 155 V C 2.098 178.145 176.094 -0.078 0.000 1.317 155 V CA 0.322 62.601 62.300 -0.035 0.000 1.097 155 V CB -0.369 31.344 31.823 -0.184 0.000 0.863 155 V HN 0.468 nan 8.190 nan 0.000 0.438 156 V N 2.427 122.376 119.914 0.059 0.000 2.363 156 V HA -0.181 3.945 4.120 0.009 0.000 0.254 156 V C 0.499 176.618 176.094 0.042 0.000 1.074 156 V CA 3.243 65.602 62.300 0.099 0.000 1.069 156 V CB -1.066 30.896 31.823 0.232 0.000 0.659 156 V HN 0.639 nan 8.190 nan 0.000 0.455 157 P HA 0.259 nan 4.420 nan 0.000 0.237 157 P C 0.611 177.911 177.300 0.001 0.000 1.178 157 P CA 1.195 64.310 63.100 0.026 0.000 0.766 157 P CB -0.442 31.279 31.700 0.036 0.000 0.876 158 G N -0.022 108.764 108.800 -0.023 0.000 2.757 158 G HA2 -0.190 3.775 3.960 0.009 0.000 0.638 158 G HA3 -0.190 3.775 3.960 0.009 0.000 0.638 158 G C 0.926 175.801 174.900 -0.042 0.000 1.344 158 G CA -0.071 45.009 45.100 -0.033 0.000 0.855 158 G HN 0.198 nan 8.290 nan 0.000 0.537 159 S N -0.702 114.976 115.700 -0.035 0.000 2.474 159 S HA 0.111 4.586 4.470 0.009 0.000 0.235 159 S C 2.541 177.088 174.600 -0.087 0.000 0.997 159 S CA 1.649 59.804 58.200 -0.075 0.000 0.949 159 S CB -0.338 62.876 63.200 0.023 0.000 0.766 159 S HN 2.224 nan 8.310 nan 0.000 0.517 160 G N 1.319 110.097 108.800 -0.036 0.000 2.485 160 G HA2 -0.174 3.791 3.960 0.009 0.000 0.221 160 G HA3 -0.174 3.791 3.960 0.009 0.000 0.221 160 G C 1.384 176.250 174.900 -0.057 0.000 1.115 160 G CA 0.798 45.879 45.100 -0.032 0.000 0.751 160 G HN 0.490 nan 8.290 nan 0.000 0.567 161 V N 0.396 120.274 119.914 -0.061 0.000 2.343 161 V HA -0.165 3.960 4.120 0.009 0.000 0.247 161 V C 2.948 178.976 176.094 -0.109 0.000 1.051 161 V CA 2.072 64.334 62.300 -0.063 0.000 1.036 161 V CB -0.154 31.658 31.823 -0.018 0.000 0.654 161 V HN 0.229 nan 8.190 nan 0.000 0.451 162 V N -0.118 119.703 119.914 -0.155 0.000 2.379 162 V HA -0.205 3.920 4.120 0.009 0.000 0.245 162 V C 2.451 178.463 176.094 -0.137 0.000 1.044 162 V CA 2.194 64.393 62.300 -0.168 0.000 1.036 162 V CB -0.809 30.784 31.823 -0.384 0.000 0.664 162 V HN 0.527 nan 8.190 nan 0.000 0.453 163 K N 0.676 120.998 120.400 -0.130 0.000 2.063 163 K HA -0.128 4.197 4.320 0.009 0.000 0.208 163 K C 2.277 178.821 176.600 -0.094 0.000 1.048 163 K CA 1.616 57.874 56.287 -0.048 0.000 0.928 163 K CB -0.672 31.834 32.500 0.009 0.000 0.713 163 K HN 0.549 nan 8.250 nan 0.000 0.442 164 G N 1.443 110.184 108.800 -0.099 0.000 2.404 164 G HA2 -0.210 3.755 3.960 0.009 0.000 0.215 164 G HA3 -0.210 3.755 3.960 0.009 0.000 0.215 164 G C 1.511 176.322 174.900 -0.149 0.000 1.174 164 G CA 0.497 45.534 45.100 -0.105 0.000 0.780 164 G HN 0.078 nan 8.290 nan 0.000 0.537 165 L N -0.166 120.938 121.223 -0.198 0.000 2.046 165 L HA -0.147 4.198 4.340 0.009 0.000 0.208 165 L C 3.107 179.734 176.870 -0.405 0.000 1.077 165 L CA 1.195 55.891 54.840 -0.240 0.000 0.747 165 L CB -0.494 41.407 42.059 -0.262 0.000 0.896 165 L HN 0.279 nan 8.230 nan 0.000 0.432 166 Q N -0.061 119.365 119.800 -0.623 0.000 2.112 166 Q HA -0.270 4.075 4.340 0.009 0.000 0.206 166 Q C 2.100 177.805 176.000 -0.491 0.000 0.987 166 Q CA 1.785 57.050 55.803 -0.897 0.000 0.858 166 Q CB -0.080 28.409 28.738 -0.415 0.000 0.905 166 Q HN 0.546 nan 8.270 nan 0.000 0.420 167 E N -0.492 119.542 120.200 -0.276 0.000 2.153 167 E HA -0.168 4.187 4.350 0.009 0.000 0.194 167 E C 1.991 178.483 176.600 -0.180 0.000 0.988 167 E CA 1.384 57.677 56.400 -0.179 0.000 0.811 167 E CB 0.039 29.668 29.700 -0.118 0.000 0.746 167 E HN 0.274 nan 8.360 nan 0.000 0.466 168 V N -1.001 118.802 119.914 -0.184 0.000 2.949 168 V HA 0.150 4.275 4.120 0.009 0.000 0.245 168 V C 1.900 177.847 176.094 -0.244 0.000 1.086 168 V CA 1.530 63.703 62.300 -0.211 0.000 1.097 168 V CB 0.245 31.919 31.823 -0.248 0.000 0.762 168 V HN 0.203 nan 8.190 nan 0.000 0.470 169 G N 0.418 109.104 108.800 -0.191 0.000 2.394 169 G HA2 -0.095 3.871 3.960 0.009 0.000 0.215 169 G HA3 -0.095 3.871 3.960 0.009 0.000 0.215 169 G C 1.499 176.353 174.900 -0.077 0.000 1.165 169 G CA 1.114 46.197 45.100 -0.028 0.000 0.784 169 G HN 0.505 nan 8.290 nan 0.000 0.535 170 L N 0.870 121.948 121.223 -0.242 0.000 1.994 170 L HA -0.050 4.295 4.340 0.009 0.000 0.208 170 L C 0.074 176.849 176.870 -0.159 0.000 1.071 170 L CA 1.239 56.025 54.840 -0.089 0.000 0.745 170 L CB -1.230 40.771 42.059 -0.097 0.000 0.892 170 L HN 0.164 nan 8.230 nan 0.000 0.431 171 P HA -0.163 nan 4.420 nan 0.000 0.219 171 P C 1.622 178.509 177.300 -0.688 0.000 1.146 171 P CA 1.386 64.304 63.100 -0.304 0.000 0.808 171 P CB 0.082 31.663 31.700 -0.199 0.000 0.779 172 L N -2.247 118.657 121.223 -0.531 0.000 2.592 172 L HA 0.097 4.442 4.340 0.009 0.000 0.227 172 L C 0.177 176.824 176.870 -0.371 0.000 1.127 172 L CA 0.031 54.570 54.840 -0.502 0.000 0.884 172 L CB -0.776 41.143 42.059 -0.234 0.000 1.065 172 L HN 0.217 nan 8.230 nan 0.000 0.457 173 H N -1.057 118.068 119.070 0.092 0.000 2.886 173 H HA -0.106 4.455 4.556 0.009 0.000 0.294 173 H C 0.073 175.527 175.328 0.210 0.000 1.246 173 H CA 0.170 56.297 56.048 0.131 0.000 1.142 173 H CB -1.478 28.327 29.762 0.072 0.000 1.358 173 H HN 0.293 nan 8.280 nan 0.000 0.406 174 R N 0.550 121.236 120.500 0.309 0.000 2.700 174 R HA 0.808 5.154 4.340 0.009 0.000 0.253 174 R C 1.116 177.574 176.300 0.263 0.000 1.091 174 R CA -0.128 56.151 56.100 0.298 0.000 1.104 174 R CB 1.321 31.827 30.300 0.345 0.000 1.202 174 R HN 0.296 nan 8.270 nan 0.000 0.532 175 G N -1.210 107.535 108.800 -0.091 0.000 2.658 175 G HA2 0.542 4.508 3.960 0.009 0.000 0.292 175 G HA3 0.542 4.508 3.960 0.009 0.000 0.292 175 G C -1.422 172.991 174.900 -0.812 0.000 1.320 175 G CA -0.334 44.386 45.100 -0.634 0.000 0.933 175 G HN 0.581 nan 8.290 nan 0.000 0.476 176 C N 0.147 118.791 119.300 -1.094 0.000 2.797 176 C HA 0.813 5.279 4.460 0.009 0.000 0.306 176 C C -0.852 173.757 174.990 -0.636 0.000 1.207 176 C CA -0.723 57.777 59.018 -0.863 0.000 1.507 176 C CB 0.351 27.399 27.740 -1.153 0.000 2.028 176 C HN 0.659 nan 8.230 nan 0.000 0.475 177 L N 5.051 125.980 121.223 -0.490 0.000 2.329 177 L HA 0.605 4.950 4.340 0.009 0.000 0.279 177 L C -0.469 176.207 176.870 -0.322 0.000 1.014 177 L CA -0.501 54.068 54.840 -0.452 0.000 0.814 177 L CB 1.354 43.152 42.059 -0.435 0.000 1.257 177 L HN 0.501 nan 8.230 nan 0.000 0.424 178 L N 3.793 124.810 121.223 -0.343 0.000 2.325 178 L HA 0.477 4.822 4.340 0.009 0.000 0.279 178 L C -0.227 176.648 176.870 0.008 0.000 1.054 178 L CA -0.625 54.122 54.840 -0.156 0.000 0.804 178 L CB 1.963 43.939 42.059 -0.138 0.000 1.200 178 L HN 0.502 nan 8.230 nan 0.000 0.436 179 I N 2.552 123.131 120.570 0.015 0.000 2.278 179 I HA 0.110 4.285 4.170 0.009 0.000 0.296 179 I C 1.077 177.319 176.117 0.208 0.000 1.121 179 I CA 0.130 61.467 61.300 0.061 0.000 1.267 179 I CB 1.267 39.186 38.000 -0.135 0.000 1.447 179 I HN 0.780 nan 8.210 nan 0.000 0.509 180 A N 5.387 128.338 122.820 0.219 0.000 2.021 180 A HA 0.165 4.490 4.320 0.009 0.000 0.216 180 A C 0.711 178.401 177.584 0.177 0.000 1.163 180 A CA 0.855 53.004 52.037 0.187 0.000 0.676 180 A CB 0.136 19.155 19.000 0.031 0.000 0.818 180 A HN 0.673 nan 8.150 nan 0.000 0.453 181 E N -1.590 118.690 120.200 0.133 0.000 2.392 181 E HA 0.586 4.941 4.350 0.009 0.000 0.279 181 E C -1.412 175.231 176.600 0.071 0.000 0.964 181 E CA -0.493 55.954 56.400 0.078 0.000 0.777 181 E CB 1.852 31.579 29.700 0.044 0.000 1.249 181 E HN 0.256 nan 8.360 nan 0.000 0.449 182 M N 0.828 120.449 119.600 0.035 0.000 2.664 182 M HA 0.234 4.719 4.480 0.009 0.000 0.314 182 M C 0.842 177.145 176.300 0.004 0.000 1.200 182 M CA -0.575 54.745 55.300 0.033 0.000 0.916 182 M CB 1.973 34.594 32.600 0.035 0.000 1.717 182 M HN 0.644 nan 8.290 nan 0.000 0.470 183 S N -0.911 114.788 115.700 -0.002 0.000 2.527 183 S HA 0.040 4.515 4.470 0.009 0.000 0.222 183 S C 0.582 175.142 174.600 -0.067 0.000 0.985 183 S CA -0.062 58.119 58.200 -0.031 0.000 0.921 183 S CB -0.474 62.703 63.200 -0.038 0.000 0.772 183 S HN 0.706 nan 8.310 nan 0.000 0.529 184 S N 1.334 116.999 115.700 -0.059 0.000 2.616 184 S HA 0.472 4.947 4.470 0.009 0.000 0.277 184 S C -0.082 174.479 174.600 -0.066 0.000 1.234 184 S CA -0.693 57.462 58.200 -0.075 0.000 1.028 184 S CB 0.683 63.845 63.200 -0.064 0.000 0.988 184 S HN 0.211 nan 8.310 nan 0.000 0.522 185 T N 1.985 116.498 114.554 -0.068 0.000 2.902 185 T HA 0.461 4.817 4.350 0.009 0.000 0.301 185 T C 1.468 176.136 174.700 -0.053 0.000 1.012 185 T CA 0.853 62.920 62.100 -0.056 0.000 1.151 185 T CB 0.017 68.854 68.868 -0.051 0.000 0.946 185 T HN 1.543 nan 8.240 nan 0.000 0.542 186 G N 2.767 111.536 108.800 -0.050 0.000 2.179 186 G HA2 -0.295 3.670 3.960 0.009 0.000 0.260 186 G HA3 -0.295 3.670 3.960 0.009 0.000 0.260 186 G C 0.453 175.312 174.900 -0.069 0.000 0.977 186 G CA 0.229 45.297 45.100 -0.054 0.000 0.641 186 G HN 1.025 nan 8.290 nan 0.000 0.533 187 S N -0.358 115.298 115.700 -0.074 0.000 2.593 187 S HA 0.223 4.698 4.470 0.009 0.000 0.300 187 S C 1.647 176.169 174.600 -0.129 0.000 1.267 187 S CA 0.412 58.553 58.200 -0.098 0.000 1.065 187 S CB 0.154 63.307 63.200 -0.079 0.000 0.807 187 S HN 0.557 nan 8.310 nan 0.000 0.499 188 L N 3.903 125.007 121.223 -0.198 0.000 2.607 188 L HA 0.258 4.603 4.340 0.009 0.000 0.228 188 L C 1.408 178.023 176.870 -0.425 0.000 1.123 188 L CA 0.004 54.696 54.840 -0.247 0.000 0.890 188 L CB -0.380 41.541 42.059 -0.231 0.000 1.103 188 L HN 0.749 nan 8.230 nan 0.000 0.468 189 A N 1.255 123.810 122.820 -0.442 0.000 3.056 189 A HA 0.439 4.764 4.320 0.009 0.000 0.274 189 A C 0.481 178.009 177.584 -0.094 0.000 1.661 189 A CA -0.058 51.687 52.037 -0.486 0.000 1.363 189 A CB -0.834 18.017 19.000 -0.249 0.000 1.139 189 A HN 0.326 nan 8.150 nan 0.000 0.598 190 T N -3.319 111.211 114.554 -0.041 0.000 2.841 190 T HA 0.756 5.112 4.350 0.009 0.000 0.296 190 T C 0.834 175.572 174.700 0.062 0.000 1.166 190 T CA 0.152 62.260 62.100 0.012 0.000 1.007 190 T CB 1.136 69.991 68.868 -0.022 0.000 1.253 190 T HN 1.955 nan 8.240 nan 0.000 0.511 191 G N 1.577 110.402 108.800 0.041 0.000 2.660 191 G HA2 -0.355 3.610 3.960 0.009 0.000 0.321 191 G HA3 -0.355 3.610 3.960 0.009 0.000 0.321 191 G C 0.597 175.533 174.900 0.061 0.000 1.246 191 G CA 0.987 46.112 45.100 0.041 0.000 1.000 191 G HN 0.844 nan 8.290 nan 0.000 0.550 192 D N -0.646 119.794 120.400 0.066 0.000 2.178 192 D HA -0.048 4.598 4.640 0.009 0.000 0.201 192 D C 1.879 178.233 176.300 0.090 0.000 0.980 192 D CA 1.723 55.759 54.000 0.061 0.000 0.842 192 D CB -0.238 40.593 40.800 0.051 0.000 0.948 192 D HN 0.484 nan 8.370 nan 0.000 0.472 193 Y N 1.634 121.936 120.300 0.002 0.000 2.114 193 Y HA -0.265 4.292 4.550 0.011 0.000 0.284 193 Y C 2.420 178.324 175.900 0.007 0.000 1.143 193 Y CA 2.019 60.126 58.100 0.010 0.000 1.135 193 Y CB -0.322 38.146 38.460 0.013 0.000 0.980 193 Y HN -0.111 nan 8.280 nan 0.000 0.499 194 T N 0.649 115.355 114.554 0.253 0.000 2.684 194 T HA -0.203 4.152 4.350 0.009 0.000 0.267 194 T C 1.846 176.545 174.700 -0.001 0.000 1.036 194 T CA 1.801 63.973 62.100 0.120 0.000 1.148 194 T CB -0.274 68.633 68.868 0.066 0.000 0.863 194 T HN 0.334 nan 8.240 nan 0.000 0.436 195 R N 0.860 121.360 120.500 -0.000 0.000 2.105 195 R HA -0.036 4.309 4.340 0.009 0.000 0.239 195 R C 2.791 179.074 176.300 -0.029 0.000 1.135 195 R CA 1.315 57.402 56.100 -0.022 0.000 0.967 195 R CB -0.478 29.819 30.300 -0.004 0.000 0.861 195 R HN 0.381 nan 8.270 nan 0.000 0.442 196 A N 1.128 123.919 122.820 -0.048 0.000 1.933 196 A HA -0.109 4.216 4.320 0.009 0.000 0.218 196 A C 2.362 179.899 177.584 -0.078 0.000 1.175 196 A CA 1.636 53.625 52.037 -0.079 0.000 0.628 196 A CB -0.575 18.334 19.000 -0.152 0.000 0.814 196 A HN 0.404 nan 8.150 nan 0.000 0.444 197 A N -0.479 122.287 122.820 -0.090 0.000 1.902 197 A HA -0.006 4.319 4.320 0.009 0.000 0.217 197 A C 2.227 179.876 177.584 0.108 0.000 1.181 197 A CA 1.799 53.833 52.037 -0.004 0.000 0.623 197 A CB -0.969 18.061 19.000 0.050 0.000 0.818 197 A HN 0.398 nan 8.150 nan 0.000 0.443 198 V N 0.273 120.197 119.914 0.017 0.000 2.287 198 V HA -0.307 3.818 4.120 0.009 0.000 0.248 198 V C 2.648 178.793 176.094 0.085 0.000 1.053 198 V CA 2.298 64.608 62.300 0.017 0.000 1.027 198 V CB -0.906 30.829 31.823 -0.146 0.000 0.646 198 V HN 0.531 nan 8.190 nan 0.000 0.447 199 R N -0.558 119.975 120.500 0.056 0.000 2.080 199 R HA -0.189 4.157 4.340 0.009 0.000 0.236 199 R C 2.391 178.755 176.300 0.108 0.000 1.137 199 R CA 1.992 58.137 56.100 0.076 0.000 0.943 199 R CB -0.517 29.812 30.300 0.048 0.000 0.846 199 R HN 0.415 nan 8.270 nan 0.000 0.431 200 M N 0.270 119.923 119.600 0.089 0.000 2.106 200 M HA -0.223 4.262 4.480 0.009 0.000 0.259 200 M C 2.560 178.965 176.300 0.175 0.000 1.068 200 M CA 1.979 57.356 55.300 0.129 0.000 1.100 200 M CB -0.402 32.206 32.600 0.014 0.000 1.351 200 M HN 0.306 nan 8.290 nan 0.000 0.404 201 A N 0.093 122.949 122.820 0.060 0.000 1.883 201 A HA -0.209 4.116 4.320 0.009 0.000 0.217 201 A C 1.900 179.583 177.584 0.164 0.000 1.186 201 A CA 1.942 53.932 52.037 -0.078 0.000 0.624 201 A CB -0.768 17.926 19.000 -0.510 0.000 0.822 201 A HN 0.568 nan 8.150 nan 0.000 0.444 202 E N -0.392 119.955 120.200 0.245 0.000 2.110 202 E HA -0.200 4.155 4.350 0.009 0.000 0.193 202 E C 1.839 178.571 176.600 0.220 0.000 0.988 202 E CA 1.379 58.000 56.400 0.368 0.000 0.804 202 E CB -0.168 29.695 29.700 0.273 0.000 0.745 202 E HN 0.749 nan 8.360 nan 0.000 0.458 203 E N -0.344 119.951 120.200 0.159 0.000 2.427 203 E HA -0.071 4.284 4.350 0.009 0.000 0.196 203 E C 0.192 176.658 176.600 -0.223 0.000 1.028 203 E CA 0.506 56.900 56.400 -0.009 0.000 0.864 203 E CB 0.181 29.872 29.700 -0.015 0.000 0.813 203 E HN 0.330 nan 8.360 nan 0.000 0.514 204 H N -1.260 117.872 119.070 0.104 0.000 2.587 204 H HA 0.113 4.672 4.556 0.006 0.000 0.245 204 H C 1.112 176.531 175.328 0.151 0.000 1.238 204 H CA -0.086 56.031 56.048 0.115 0.000 0.963 204 H CB 0.497 30.322 29.762 0.106 0.000 1.904 204 H HN 0.026 nan 8.280 nan 0.000 0.584 205 S N -0.242 115.585 115.700 0.213 0.000 2.469 205 S HA -0.176 4.299 4.470 0.009 0.000 0.238 205 S C 1.408 176.132 174.600 0.207 0.000 0.998 205 S CA 1.033 59.359 58.200 0.210 0.000 0.957 205 S CB 0.155 63.427 63.200 0.120 0.000 0.764 205 S HN 0.416 nan 8.310 nan 0.000 0.514 206 E N 0.416 120.742 120.200 0.210 0.000 2.204 206 E HA 0.049 4.404 4.350 0.009 0.000 0.194 206 E C 1.346 178.209 176.600 0.439 0.000 0.989 206 E CA 0.999 57.544 56.400 0.241 0.000 0.824 206 E CB -0.330 29.468 29.700 0.163 0.000 0.756 206 E HN 0.706 nan 8.360 nan 0.000 0.477 207 F N -0.352 119.708 119.950 0.183 0.000 2.581 207 F HA 0.256 4.787 4.527 0.007 0.000 0.278 207 F C 0.167 175.927 175.800 -0.067 0.000 1.000 207 F CA -0.340 57.716 58.000 0.094 0.000 1.230 207 F CB 0.708 39.745 39.000 0.063 0.000 1.008 207 F HN -0.306 nan 8.300 nan 0.000 0.695 208 V N 3.332 123.191 119.914 -0.092 0.000 2.455 208 V HA 0.147 4.273 4.120 0.009 0.000 0.273 208 V C 1.111 177.096 176.094 -0.182 0.000 1.045 208 V CA 0.385 62.514 62.300 -0.284 0.000 0.976 208 V CB 0.866 32.581 31.823 -0.181 0.000 0.993 208 V HN 0.223 nan 8.190 nan 0.000 0.475 209 V N 1.995 121.699 119.914 -0.350 0.000 3.528 209 V HA 0.813 4.939 4.120 0.009 0.000 0.294 209 V C 0.670 176.677 176.094 -0.145 0.000 1.404 209 V CA 0.910 63.086 62.300 -0.207 0.000 1.065 209 V CB -0.117 31.487 31.823 -0.365 0.000 0.904 209 V HN 1.064 nan 8.190 nan 0.000 0.435 210 G N 0.013 108.529 108.800 -0.474 0.000 2.404 210 G HA2 0.424 4.389 3.960 0.009 0.000 0.253 210 G HA3 0.424 4.389 3.960 0.009 0.000 0.253 210 G C -1.768 172.384 174.900 -1.246 0.000 1.253 210 G CA -0.523 44.104 45.100 -0.789 0.000 0.917 210 G HN 0.185 nan 8.290 nan 0.000 0.480 211 F N -0.111 119.647 119.950 -0.319 0.000 2.576 211 F HA 0.667 5.198 4.527 0.007 0.000 0.313 211 F C 0.023 175.751 175.800 -0.119 0.000 1.078 211 F CA -1.075 56.795 58.000 -0.217 0.000 0.921 211 F CB 2.065 40.962 39.000 -0.172 0.000 1.232 211 F HN 0.155 nan 8.300 nan 0.000 0.459 212 I N 2.647 123.282 120.570 0.108 0.000 2.352 212 I HA 0.410 4.586 4.170 0.009 0.000 0.290 212 I C 0.088 176.306 176.117 0.170 0.000 1.036 212 I CA 0.052 61.426 61.300 0.123 0.000 1.336 212 I CB 0.285 38.339 38.000 0.089 0.000 1.407 212 I HN 0.735 nan 8.210 nan 0.000 0.497 213 S N 3.243 119.042 115.700 0.165 0.000 2.643 213 S HA 0.606 5.081 4.470 0.009 0.000 0.270 213 S C 0.297 174.957 174.600 0.100 0.000 1.166 213 S CA -0.305 57.974 58.200 0.131 0.000 0.815 213 S CB 1.444 64.732 63.200 0.146 0.000 1.139 213 S HN 0.620 nan 8.310 nan 0.000 0.472 214 G N -0.497 108.340 108.800 0.061 0.000 3.088 214 G HA2 0.486 4.452 3.960 0.009 0.000 0.217 214 G HA3 0.486 4.452 3.960 0.009 0.000 0.217 214 G C 0.195 175.113 174.900 0.030 0.000 1.159 214 G CA 0.466 45.595 45.100 0.047 0.000 0.760 214 G HN 0.880 nan 8.290 nan 0.000 0.550 215 S N -1.286 114.419 115.700 0.007 0.000 2.625 215 S HA 0.502 4.977 4.470 0.009 0.000 0.271 215 S C -0.774 173.735 174.600 -0.152 0.000 1.161 215 S CA -0.847 57.324 58.200 -0.049 0.000 0.820 215 S CB 1.369 64.538 63.200 -0.051 0.000 1.137 215 S HN 0.299 nan 8.310 nan 0.000 0.470 216 R N 1.333 121.664 120.500 -0.281 0.000 2.489 216 R HA 0.381 4.726 4.340 0.009 0.000 0.287 216 R C -0.164 175.925 176.300 -0.352 0.000 1.053 216 R CA 0.270 55.999 56.100 -0.618 0.000 1.036 216 R CB 0.329 30.376 30.300 -0.421 0.000 0.966 216 R HN 0.439 nan 8.270 nan 0.000 0.432 217 V N 2.368 122.104 119.914 -0.296 0.000 3.497 217 V HA 0.108 4.234 4.120 0.009 0.000 0.272 217 V C -0.274 175.725 176.094 -0.159 0.000 1.474 217 V CA 0.620 62.801 62.300 -0.199 0.000 1.025 217 V CB 1.185 32.834 31.823 -0.291 0.000 0.820 217 V HN 0.789 nan 8.190 nan 0.000 0.437 218 S N -0.512 115.225 115.700 0.062 0.000 2.513 218 S HA 0.464 4.939 4.470 0.009 0.000 0.299 218 S C 0.509 175.257 174.600 0.248 0.000 1.087 218 S CA -0.548 57.751 58.200 0.166 0.000 1.012 218 S CB 1.686 65.094 63.200 0.348 0.000 1.044 218 S HN 0.097 nan 8.310 nan 0.000 0.485 219 M N 2.505 122.215 119.600 0.184 0.000 2.541 219 M HA 0.210 4.695 4.480 0.009 0.000 0.252 219 M C 0.215 176.621 176.300 0.176 0.000 1.125 219 M CA 0.647 56.035 55.300 0.147 0.000 1.091 219 M CB -1.031 31.622 32.600 0.088 0.000 1.420 219 M HN 0.532 nan 8.290 nan 0.000 0.486 220 K N 2.084 122.632 120.400 0.247 0.000 2.349 220 K HA 0.106 4.432 4.320 0.009 0.000 0.289 220 K C -1.552 175.146 176.600 0.163 0.000 1.064 220 K CA -1.198 55.191 56.287 0.170 0.000 0.947 220 K CB 0.790 33.380 32.500 0.150 0.000 1.007 220 K HN -0.026 nan 8.250 nan 0.000 0.478 221 P HA -0.087 nan 4.420 nan 0.000 0.233 221 P C 0.038 177.370 177.300 0.054 0.000 1.167 221 P CA 0.876 64.040 63.100 0.107 0.000 0.770 221 P CB 0.410 32.156 31.700 0.077 0.000 0.837 222 E N -0.521 119.629 120.200 -0.083 0.000 2.268 222 E HA -0.009 4.346 4.350 0.009 0.000 0.195 222 E C 0.383 176.871 176.600 -0.187 0.000 0.995 222 E CA 0.500 56.787 56.400 -0.188 0.000 0.836 222 E CB -0.575 28.914 29.700 -0.352 0.000 0.763 222 E HN 0.365 nan 8.360 nan 0.000 0.491 223 F N 0.629 120.602 119.950 0.038 0.000 2.404 223 F HA 0.274 4.806 4.527 0.008 0.000 0.345 223 F C 0.352 176.100 175.800 -0.086 0.000 1.110 223 F CA -1.057 56.911 58.000 -0.052 0.000 1.130 223 F CB 0.715 39.739 39.000 0.039 0.000 1.129 223 F HN -0.208 nan 8.300 nan 0.000 0.500 224 L N 4.020 125.266 121.223 0.039 0.000 2.375 224 L HA 0.338 4.683 4.340 0.009 0.000 0.271 224 L C -0.194 176.583 176.870 -0.156 0.000 1.107 224 L CA -0.583 54.247 54.840 -0.017 0.000 0.806 224 L CB 0.624 42.638 42.059 -0.075 0.000 1.146 224 L HN 0.527 nan 8.230 nan 0.000 0.447 225 H N 3.683 122.849 119.070 0.160 0.000 2.539 225 H HA 0.456 5.016 4.556 0.007 0.000 0.332 225 H C -1.082 174.302 175.328 0.093 0.000 1.031 225 H CA -0.664 55.481 56.048 0.163 0.000 1.206 225 H CB 1.998 31.859 29.762 0.164 0.000 1.446 225 H HN 0.237 nan 8.280 nan 0.000 0.496 226 L N 2.672 123.986 121.223 0.152 0.000 2.341 226 L HA 0.305 4.650 4.340 0.009 0.000 0.278 226 L C 0.344 177.293 176.870 0.132 0.000 1.005 226 L CA -0.244 54.660 54.840 0.105 0.000 0.818 226 L CB 2.017 44.099 42.059 0.037 0.000 1.259 226 L HN 0.526 nan 8.230 nan 0.000 0.418 227 T N 4.463 119.091 114.554 0.124 0.000 2.833 227 T HA 0.511 4.866 4.350 0.009 0.000 0.297 227 T C -2.597 172.164 174.700 0.103 0.000 1.015 227 T CA -1.127 61.042 62.100 0.115 0.000 0.963 227 T CB 1.651 70.586 68.868 0.112 0.000 0.955 227 T HN 0.267 nan 8.240 nan 0.000 0.449 228 P HA 0.487 nan 4.420 nan 0.000 0.281 228 P C 0.462 177.817 177.300 0.093 0.000 1.281 228 P CA -0.140 63.012 63.100 0.086 0.000 0.811 228 P CB 0.572 32.316 31.700 0.072 0.000 1.154 229 G N -1.529 107.344 108.800 0.122 0.000 2.341 229 G HA2 -0.062 3.903 3.960 0.009 0.000 0.278 229 G HA3 -0.062 3.903 3.960 0.009 0.000 0.278 229 G C -0.604 174.488 174.900 0.320 0.000 1.111 229 G CA -0.276 44.904 45.100 0.133 0.000 0.982 229 G HN 0.475 nan 8.290 nan 0.000 0.502 230 V N 1.284 121.418 119.914 0.368 0.000 2.531 230 V HA 0.814 4.939 4.120 0.009 0.000 0.301 230 V C 0.131 176.278 176.094 0.089 0.000 1.034 230 V CA 0.011 62.453 62.300 0.236 0.000 0.865 230 V CB 1.755 33.658 31.823 0.133 0.000 0.995 230 V HN 0.971 nan 8.190 nan 0.000 0.424 231 Q N 3.946 123.802 119.800 0.093 0.000 2.482 231 Q HA 0.587 4.932 4.340 0.009 0.000 0.286 231 Q C -0.414 175.681 176.000 0.160 0.000 1.007 231 Q CA -0.949 54.891 55.803 0.062 0.000 0.801 231 Q CB 2.031 30.526 28.738 -0.405 0.000 1.455 231 Q HN 0.380 nan 8.270 nan 0.000 0.398 232 L N -0.205 121.104 121.223 0.142 0.000 2.046 232 L HA -0.031 4.314 4.340 0.009 0.000 0.208 232 L C 0.545 177.415 176.870 -0.000 0.000 1.077 232 L CA 1.163 55.991 54.840 -0.021 0.000 0.747 232 L CB -0.191 41.754 42.059 -0.189 0.000 0.896 232 L HN 0.656 nan 8.230 nan 0.000 0.432 233 E N 0.442 120.643 120.200 0.002 0.000 2.242 233 E HA 0.396 4.751 4.350 0.009 0.000 0.275 233 E C -0.222 176.404 176.600 0.043 0.000 1.002 233 E CA -0.314 56.093 56.400 0.011 0.000 0.841 233 E CB 1.495 31.194 29.700 -0.001 0.000 1.109 233 E HN 0.082 nan 8.360 nan 0.000 0.394 234 A N 1.478 124.331 122.820 0.055 0.000 2.520 234 A HA 0.498 4.823 4.320 0.009 0.000 0.235 234 A C 0.715 178.364 177.584 0.109 0.000 1.065 234 A CA 1.003 53.090 52.037 0.083 0.000 0.764 234 A CB 0.080 19.115 19.000 0.059 0.000 1.002 234 A HN 0.704 nan 8.150 nan 0.000 0.502 235 G N -0.554 108.343 108.800 0.161 0.000 2.350 235 G HA2 0.608 4.573 3.960 0.009 0.000 0.276 235 G HA3 0.608 4.573 3.960 0.009 0.000 0.276 235 G C -0.288 174.755 174.900 0.239 0.000 1.313 235 G CA 0.126 45.332 45.100 0.177 0.000 0.903 235 G HN 2.141 nan 8.290 nan 0.000 0.490 236 G N -1.018 107.915 108.800 0.222 0.000 2.650 236 G HA2 0.747 4.712 3.960 0.009 0.000 0.310 236 G HA3 0.747 4.712 3.960 0.009 0.000 0.310 236 G C -1.502 173.475 174.900 0.128 0.000 1.270 236 G CA 0.880 46.020 45.100 0.067 0.000 0.810 236 G HN 1.352 nan 8.290 nan 0.000 0.493 237 D N -2.255 118.150 120.400 0.008 0.000 2.650 237 D HA 0.326 4.971 4.640 0.009 0.000 0.255 237 D C 0.492 176.796 176.300 0.006 0.000 1.135 237 D CA -0.666 53.361 54.000 0.044 0.000 1.099 237 D CB 0.519 41.351 40.800 0.053 0.000 1.273 237 D HN 0.296 nan 8.370 nan 0.000 0.628 238 N N -0.946 117.759 118.700 0.007 0.000 2.383 238 N HA 0.081 4.826 4.740 0.009 0.000 0.192 238 N C 0.324 175.824 175.510 -0.016 0.000 1.141 238 N CA 0.145 53.194 53.050 -0.003 0.000 0.851 238 N CB -0.056 38.432 38.487 0.002 0.000 0.976 238 N HN 0.395 nan 8.380 nan 0.000 0.465 239 L N -0.726 120.482 121.223 -0.025 0.000 3.255 239 L HA 0.469 4.814 4.340 0.009 0.000 0.293 239 L C 0.807 177.646 176.870 -0.050 0.000 1.302 239 L CA -0.245 54.574 54.840 -0.034 0.000 0.977 239 L CB 0.363 42.404 42.059 -0.031 0.000 1.390 239 L HN 0.284 nan 8.230 nan 0.000 0.588 240 G N -0.075 108.690 108.800 -0.057 0.000 2.195 240 G HA2 -0.333 3.632 3.960 0.009 0.000 0.246 240 G HA3 -0.333 3.632 3.960 0.009 0.000 0.246 240 G C 0.280 175.114 174.900 -0.110 0.000 0.984 240 G CA 0.141 45.198 45.100 -0.071 0.000 0.633 240 G HN 0.411 nan 8.290 nan 0.000 0.525 241 Q N 1.125 120.836 119.800 -0.148 0.000 2.337 241 Q HA 0.567 4.912 4.340 0.009 0.000 0.270 241 Q C 0.262 176.047 176.000 -0.359 0.000 1.002 241 Q CA 0.648 56.288 55.803 -0.272 0.000 0.888 241 Q CB 0.300 28.838 28.738 -0.333 0.000 1.222 241 Q HN 0.592 nan 8.270 nan 0.000 0.400 242 Q N 2.698 122.263 119.800 -0.392 0.000 2.353 242 Q HA 0.417 4.762 4.340 0.009 0.000 0.268 242 Q C -1.356 174.406 176.000 -0.397 0.000 1.045 242 Q CA -0.747 54.867 55.803 -0.315 0.000 0.811 242 Q CB 1.668 30.324 28.738 -0.136 0.000 1.305 242 Q HN 0.578 nan 8.270 nan 0.000 0.447 243 Y N 0.731 121.044 120.300 0.022 0.000 2.387 243 Y HA 0.432 4.987 4.550 0.009 0.000 0.336 243 Y C 0.203 176.125 175.900 0.037 0.000 1.067 243 Y CA -0.709 57.411 58.100 0.033 0.000 1.114 243 Y CB 1.492 39.976 38.460 0.040 0.000 1.208 243 Y HN 0.513 nan 8.280 nan 0.000 0.458 244 N N 0.008 118.846 118.700 0.230 0.000 2.312 244 N HA 0.376 5.121 4.740 0.009 0.000 0.296 244 N C -1.085 174.517 175.510 0.154 0.000 1.193 244 N CA -0.637 52.503 53.050 0.150 0.000 0.773 244 N CB 2.207 40.755 38.487 0.101 0.000 1.435 244 N HN 0.629 nan 8.380 nan 0.000 0.484 245 S N 0.003 115.772 115.700 0.115 0.000 2.617 245 S HA 0.310 4.785 4.470 0.009 0.000 0.269 245 S C -1.847 172.825 174.600 0.120 0.000 1.292 245 S CA -0.846 57.421 58.200 0.111 0.000 1.010 245 S CB 1.644 64.885 63.200 0.069 0.000 0.944 245 S HN 0.278 nan 8.310 nan 0.000 0.536 246 P HA -0.165 nan 4.420 nan 0.000 0.216 246 P C 1.635 178.998 177.300 0.105 0.000 1.150 246 P CA 1.316 64.502 63.100 0.143 0.000 0.843 246 P CB 0.023 31.824 31.700 0.167 0.000 0.787 247 Q N -0.162 119.683 119.800 0.076 0.000 2.119 247 Q HA -0.230 4.116 4.340 0.009 0.000 0.201 247 Q C 2.202 178.231 176.000 0.050 0.000 0.972 247 Q CA 1.500 57.336 55.803 0.055 0.000 0.847 247 Q CB -0.286 28.474 28.738 0.035 0.000 0.903 247 Q HN 0.052 nan 8.270 nan 0.000 0.433 248 E N -0.285 119.946 120.200 0.053 0.000 2.051 248 E HA -0.141 4.214 4.350 0.009 0.000 0.192 248 E C 1.814 178.444 176.600 0.050 0.000 0.991 248 E CA 1.614 58.041 56.400 0.046 0.000 0.799 248 E CB -0.270 29.460 29.700 0.049 0.000 0.748 248 E HN 0.239 nan 8.360 nan 0.000 0.449 249 V N 0.587 120.543 119.914 0.069 0.000 2.323 249 V HA -0.164 3.961 4.120 0.009 0.000 0.244 249 V C 2.223 178.361 176.094 0.073 0.000 1.041 249 V CA 1.392 63.736 62.300 0.073 0.000 1.025 249 V CB -0.309 31.572 31.823 0.095 0.000 0.656 249 V HN 0.333 nan 8.190 nan 0.000 0.451 250 I N 0.407 121.031 120.570 0.089 0.000 2.339 250 I HA 0.028 4.203 4.170 0.009 0.000 0.245 250 I C 2.539 178.696 176.117 0.067 0.000 1.096 250 I CA 1.762 63.123 61.300 0.102 0.000 1.408 250 I CB -1.862 36.222 38.000 0.140 0.000 1.092 250 I HN 0.340 nan 8.210 nan 0.000 0.423 251 G N 1.148 109.977 108.800 0.049 0.000 2.424 251 G HA2 -0.203 3.762 3.960 0.009 0.000 0.214 251 G HA3 -0.203 3.762 3.960 0.009 0.000 0.214 251 G C 1.747 176.651 174.900 0.007 0.000 1.202 251 G CA 0.579 45.690 45.100 0.019 0.000 0.793 251 G HN 0.232 nan 8.290 nan 0.000 0.534 252 K N -0.201 120.206 120.400 0.012 0.000 2.211 252 K HA 0.227 4.552 4.320 0.009 0.000 0.201 252 K C 2.464 179.062 176.600 -0.003 0.000 1.052 252 K CA 0.419 56.708 56.287 0.002 0.000 0.973 252 K CB 0.082 32.586 32.500 0.006 0.000 0.766 252 K HN 0.114 nan 8.250 nan 0.000 0.466 253 R N -0.995 119.507 120.500 0.002 0.000 2.290 253 R HA 0.171 4.516 4.340 0.009 0.000 0.197 253 R C 0.483 176.762 176.300 -0.035 0.000 0.913 253 R CA 0.638 56.731 56.100 -0.012 0.000 1.040 253 R CB 0.729 31.029 30.300 0.000 0.000 0.992 253 R HN 0.325 nan 8.270 nan 0.000 0.500 254 G N 1.090 109.881 108.800 -0.016 0.000 2.136 254 G HA2 -0.271 3.694 3.960 0.009 0.000 0.242 254 G HA3 -0.271 3.694 3.960 0.009 0.000 0.242 254 G C 0.107 174.991 174.900 -0.026 0.000 0.989 254 G CA 0.240 45.324 45.100 -0.028 0.000 0.682 254 G HN 0.287 nan 8.290 nan 0.000 0.522 255 S N -0.170 115.543 115.700 0.022 0.000 2.600 255 S HA 0.416 4.892 4.470 0.009 0.000 0.265 255 S C 1.038 175.750 174.600 0.188 0.000 1.325 255 S CA 0.082 58.343 58.200 0.101 0.000 1.002 255 S CB 0.893 64.164 63.200 0.117 0.000 0.921 255 S HN 0.286 nan 8.310 nan 0.000 0.554 256 D N 0.061 120.612 120.400 0.251 0.000 2.323 256 D HA 0.272 4.917 4.640 0.009 0.000 0.218 256 D C 0.120 176.528 176.300 0.181 0.000 0.973 256 D CA 0.846 55.017 54.000 0.285 0.000 0.890 256 D CB 0.362 41.332 40.800 0.282 0.000 1.011 256 D HN 0.307 nan 8.370 nan 0.000 0.499 257 I N 1.603 122.247 120.570 0.123 0.000 2.619 257 I HA 0.262 4.438 4.170 0.009 0.000 0.292 257 I C -0.480 175.697 176.117 0.099 0.000 1.100 257 I CA -1.015 60.328 61.300 0.072 0.000 1.043 257 I CB 2.864 40.867 38.000 0.005 0.000 1.239 257 I HN -0.179 nan 8.210 nan 0.000 0.420 258 I N 3.864 124.495 120.570 0.102 0.000 2.428 258 I HA 0.589 4.764 4.170 0.009 0.000 0.296 258 I C -0.798 175.353 176.117 0.056 0.000 0.985 258 I CA -0.511 60.846 61.300 0.095 0.000 1.260 258 I CB 1.463 39.535 38.000 0.119 0.000 1.389 258 I HN 0.384 nan 8.210 nan 0.000 0.484 259 I N 6.153 126.752 120.570 0.048 0.000 2.339 259 I HA 0.430 4.605 4.170 0.009 0.000 0.290 259 I C -0.721 175.374 176.117 -0.036 0.000 0.994 259 I CA -0.771 60.541 61.300 0.020 0.000 1.191 259 I CB 1.782 39.819 38.000 0.063 0.000 1.343 259 I HN 0.377 nan 8.210 nan 0.000 0.458 260 V N 5.693 125.536 119.914 -0.119 0.000 2.577 260 V HA 0.557 4.682 4.120 0.009 0.000 0.303 260 V C 0.526 176.503 176.094 -0.194 0.000 1.042 260 V CA -0.332 61.828 62.300 -0.234 0.000 0.872 260 V CB 1.405 32.898 31.823 -0.551 0.000 0.998 260 V HN 0.934 nan 8.190 nan 0.000 0.423 261 G N 3.188 111.909 108.800 -0.132 0.000 2.601 261 G HA2 0.120 4.085 3.960 0.009 0.000 0.214 261 G HA3 0.120 4.085 3.960 0.009 0.000 0.214 261 G C 1.075 175.913 174.900 -0.102 0.000 2.067 261 G CA -0.164 44.883 45.100 -0.088 0.000 0.774 261 G HN 0.555 nan 8.290 nan 0.000 0.729 262 R N 0.386 120.853 120.500 -0.056 0.000 2.133 262 R HA -0.088 4.258 4.340 0.009 0.000 0.247 262 R C 2.639 178.876 176.300 -0.104 0.000 1.151 262 R CA 1.248 57.315 56.100 -0.056 0.000 0.971 262 R CB -0.657 29.641 30.300 -0.003 0.000 0.866 262 R HN 0.407 nan 8.270 nan 0.000 0.447 263 G N 0.753 109.436 108.800 -0.195 0.000 2.507 263 G HA2 -0.257 3.708 3.960 0.009 0.000 0.221 263 G HA3 -0.257 3.708 3.960 0.009 0.000 0.221 263 G C 1.351 176.224 174.900 -0.045 0.000 1.119 263 G CA 1.059 46.060 45.100 -0.164 0.000 0.751 263 G HN 0.262 nan 8.290 nan 0.000 0.574 264 I N -0.119 120.369 120.570 -0.136 0.000 2.899 264 I HA 0.110 4.285 4.170 0.009 0.000 0.257 264 I C 2.280 178.375 176.117 -0.037 0.000 1.115 264 I CA -0.130 61.139 61.300 -0.052 0.000 1.451 264 I CB 0.029 37.962 38.000 -0.111 0.000 1.251 264 I HN -0.034 nan 8.210 nan 0.000 0.456 265 I N 0.677 121.212 120.570 -0.058 0.000 2.286 265 I HA -0.201 3.974 4.170 0.009 0.000 0.248 265 I C 2.357 178.460 176.117 -0.024 0.000 1.115 265 I CA 1.549 62.825 61.300 -0.041 0.000 1.392 265 I CB -1.190 36.785 38.000 -0.042 0.000 1.065 265 I HN 0.127 nan 8.210 nan 0.000 0.418 266 S N 0.574 116.261 115.700 -0.021 0.000 2.522 266 S HA 0.194 4.670 4.470 0.009 0.000 0.227 266 S C 1.178 175.775 174.600 -0.005 0.000 0.986 266 S CA 0.151 58.344 58.200 -0.011 0.000 0.929 266 S CB -0.191 63.002 63.200 -0.012 0.000 0.769 266 S HN 0.452 nan 8.310 nan 0.000 0.529 267 A N 1.076 123.896 122.820 0.001 0.000 2.425 267 A HA 0.661 4.986 4.320 0.009 0.000 0.242 267 A C 1.531 179.117 177.584 0.003 0.000 1.077 267 A CA 0.252 52.295 52.037 0.010 0.000 0.781 267 A CB 0.011 19.027 19.000 0.028 0.000 1.020 267 A HN 0.324 nan 8.150 nan 0.000 0.494 268 A N 0.887 123.708 122.820 0.002 0.000 1.877 268 A HA -0.026 4.300 4.320 0.009 0.000 0.216 268 A C 1.017 178.600 177.584 -0.001 0.000 1.186 268 A CA 1.896 53.933 52.037 -0.000 0.000 0.620 268 A CB -0.268 18.732 19.000 -0.001 0.000 0.822 268 A HN 0.796 nan 8.150 nan 0.000 0.443 269 D N -1.468 118.933 120.400 0.001 0.000 2.473 269 D HA 0.433 5.078 4.640 0.009 0.000 0.226 269 D C 0.839 177.141 176.300 0.003 0.000 1.089 269 D CA -0.422 53.578 54.000 -0.000 0.000 0.883 269 D CB 0.768 41.568 40.800 -0.001 0.000 1.029 269 D HN 0.020 nan 8.370 nan 0.000 0.517 270 R N 2.099 122.597 120.500 -0.003 0.000 2.148 270 R HA 0.003 4.348 4.340 0.009 0.000 0.223 270 R C 1.732 178.029 176.300 -0.005 0.000 1.088 270 R CA 0.448 56.545 56.100 -0.005 0.000 0.985 270 R CB -0.251 30.036 30.300 -0.021 0.000 0.880 270 R HN 0.394 nan 8.270 nan 0.000 0.451 271 L N 1.133 122.349 121.223 -0.012 0.000 2.005 271 L HA -0.115 4.230 4.340 0.009 0.000 0.207 271 L C 2.043 178.912 176.870 -0.001 0.000 1.072 271 L CA 1.930 56.761 54.840 -0.015 0.000 0.744 271 L CB -0.777 41.269 42.059 -0.021 0.000 0.895 271 L HN 0.264 nan 8.230 nan 0.000 0.433 272 E N -0.474 119.727 120.200 0.003 0.000 2.070 272 E HA -0.289 4.066 4.350 0.009 0.000 0.197 272 E C 2.012 178.624 176.600 0.021 0.000 1.004 272 E CA 1.512 57.915 56.400 0.006 0.000 0.805 272 E CB -0.164 29.536 29.700 0.001 0.000 0.744 272 E HN 0.601 nan 8.360 nan 0.000 0.451 273 A N 1.228 124.074 122.820 0.043 0.000 1.902 273 A HA -0.114 4.211 4.320 0.009 0.000 0.217 273 A C 2.421 180.122 177.584 0.194 0.000 1.181 273 A CA 2.039 54.141 52.037 0.108 0.000 0.623 273 A CB -0.810 18.267 19.000 0.128 0.000 0.818 273 A HN 0.436 nan 8.150 nan 0.000 0.443 274 A N -0.597 122.292 122.820 0.115 0.000 1.902 274 A HA -0.162 4.163 4.320 0.009 0.000 0.217 274 A C 1.969 179.613 177.584 0.099 0.000 1.181 274 A CA 1.733 53.830 52.037 0.101 0.000 0.623 274 A CB -0.434 18.571 19.000 0.008 0.000 0.818 274 A HN 0.460 nan 8.150 nan 0.000 0.443 275 E N -0.399 119.832 120.200 0.051 0.000 2.110 275 E HA -0.153 4.202 4.350 0.009 0.000 0.193 275 E C 2.075 178.695 176.600 0.034 0.000 0.988 275 E CA 1.185 57.604 56.400 0.031 0.000 0.804 275 E CB -0.369 29.336 29.700 0.008 0.000 0.745 275 E HN 0.713 nan 8.360 nan 0.000 0.458 276 M N -0.690 118.914 119.600 0.007 0.000 2.175 276 M HA -0.156 4.329 4.480 0.009 0.000 0.264 276 M C 1.986 178.215 176.300 -0.118 0.000 1.063 276 M CA 1.308 56.560 55.300 -0.080 0.000 1.119 276 M CB -0.329 32.168 32.600 -0.171 0.000 1.377 276 M HN 0.123 nan 8.290 nan 0.000 0.415 277 Y N -0.459 119.853 120.300 0.019 0.000 2.263 277 Y HA -0.139 4.416 4.550 0.009 0.000 0.292 277 Y C 2.644 178.583 175.900 0.065 0.000 1.130 277 Y CA 1.330 59.450 58.100 0.033 0.000 1.179 277 Y CB -0.335 38.134 38.460 0.014 0.000 0.998 277 Y HN 0.162 nan 8.280 nan 0.000 0.532 278 R N 0.982 121.601 120.500 0.198 0.000 2.073 278 R HA -0.182 4.163 4.340 0.009 0.000 0.234 278 R C 1.936 178.355 176.300 0.197 0.000 1.134 278 R CA 1.834 58.032 56.100 0.164 0.000 0.952 278 R CB -0.112 30.236 30.300 0.080 0.000 0.850 278 R HN 0.258 nan 8.270 nan 0.000 0.433 279 K N -0.201 120.283 120.400 0.139 0.000 2.097 279 K HA -0.055 4.271 4.320 0.009 0.000 0.205 279 K C 2.108 178.815 176.600 0.177 0.000 1.050 279 K CA 1.151 57.533 56.287 0.160 0.000 0.938 279 K CB -0.086 32.466 32.500 0.087 0.000 0.718 279 K HN 0.221 nan 8.250 nan 0.000 0.442 280 A N 1.727 124.617 122.820 0.117 0.000 1.858 280 A HA -0.140 4.185 4.320 0.009 0.000 0.216 280 A C 2.408 180.092 177.584 0.166 0.000 1.190 280 A CA 1.973 54.071 52.037 0.101 0.000 0.617 280 A CB -0.764 18.253 19.000 0.028 0.000 0.827 280 A HN 0.325 nan 8.150 nan 0.000 0.443 281 A N -1.711 121.242 122.820 0.222 0.000 1.930 281 A HA -0.150 4.175 4.320 0.009 0.000 0.217 281 A C 2.136 179.916 177.584 0.326 0.000 1.175 281 A CA 1.263 53.452 52.037 0.252 0.000 0.627 281 A CB -0.847 18.308 19.000 0.258 0.000 0.815 281 A HN 0.834 nan 8.150 nan 0.000 0.443 282 W N 0.940 122.353 121.300 0.188 0.000 2.355 282 W HA -0.132 4.533 4.660 0.009 0.000 0.309 282 W C 1.718 178.381 176.519 0.241 0.000 1.206 282 W CA 1.835 59.334 57.345 0.257 0.000 1.284 282 W CB -0.029 29.549 29.460 0.198 0.000 1.145 282 W HN 0.391 nan 8.180 nan 0.000 0.502 283 E N 0.317 120.657 120.200 0.235 0.000 2.150 283 E HA -0.134 4.221 4.350 0.009 0.000 0.193 283 E C 2.222 178.817 176.600 -0.009 0.000 0.985 283 E CA 1.243 57.690 56.400 0.078 0.000 0.814 283 E CB -0.744 29.023 29.700 0.112 0.000 0.752 283 E HN 0.288 nan 8.360 nan 0.000 0.466 284 A N 0.866 123.713 122.820 0.045 0.000 1.930 284 A HA -0.204 4.121 4.320 0.009 0.000 0.217 284 A C 2.129 179.704 177.584 -0.014 0.000 1.175 284 A CA 1.431 53.483 52.037 0.024 0.000 0.627 284 A CB -0.753 18.291 19.000 0.072 0.000 0.815 284 A HN 0.371 nan 8.150 nan 0.000 0.443 285 Y N 0.567 120.776 120.300 -0.152 0.000 2.163 285 Y HA -0.131 4.424 4.550 0.008 0.000 0.288 285 Y C 1.842 177.515 175.900 -0.378 0.000 1.136 285 Y CA 1.715 59.649 58.100 -0.276 0.000 1.147 285 Y CB -0.501 37.742 38.460 -0.362 0.000 0.987 285 Y HN 0.183 nan 8.280 nan 0.000 0.509 286 L N -0.478 120.291 121.223 -0.757 0.000 2.042 286 L HA -0.243 4.102 4.340 0.009 0.000 0.210 286 L C 2.516 179.119 176.870 -0.444 0.000 1.076 286 L CA 1.713 56.107 54.840 -0.744 0.000 0.749 286 L CB -0.711 41.078 42.059 -0.450 0.000 0.893 286 L HN 0.193 nan 8.230 nan 0.000 0.432 287 S N -0.937 114.597 115.700 -0.277 0.000 2.428 287 S HA -0.130 4.345 4.470 0.009 0.000 0.230 287 S C 2.027 176.521 174.600 -0.178 0.000 1.014 287 S CA 0.785 58.878 58.200 -0.178 0.000 0.957 287 S CB -0.174 62.964 63.200 -0.104 0.000 0.784 287 S HN 0.321 nan 8.310 nan 0.000 0.499 288 R N 0.399 120.777 120.500 -0.205 0.000 2.148 288 R HA 0.041 4.386 4.340 0.009 0.000 0.223 288 R C 2.073 178.243 176.300 -0.217 0.000 1.088 288 R CA 0.634 56.634 56.100 -0.166 0.000 0.985 288 R CB -0.207 30.023 30.300 -0.117 0.000 0.880 288 R HN 0.268 nan 8.270 nan 0.000 0.451 289 L N -0.621 120.391 121.223 -0.353 0.000 2.027 289 L HA 0.148 4.494 4.340 0.009 0.000 0.206 289 L C 0.829 177.562 176.870 -0.228 0.000 1.074 289 L CA 2.068 56.688 54.840 -0.367 0.000 0.745 289 L CB -0.071 41.611 42.059 -0.629 0.000 0.898 289 L HN 0.304 nan 8.230 nan 0.000 0.433 290 G N 0.000 108.684 108.800 -0.193 0.000 5.446 290 G HA2 0.000 3.965 3.960 0.009 0.000 0.244 290 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 290 G CA 0.000 44.974 45.100 -0.209 0.000 0.502 290 G HN 0.000 nan 8.290 nan 0.000 0.925