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 3bzu_1_D DATA FIRST_RESID 26 DATA SEQUENCE EFRPEMLQGK KVIVTGASKG IGREMAYHLA KMGAHVVVTA RXXETLQKVV DATA SEQUENCE SHCLELGAAS AHYIAGTMED MTFAEQFVAQ AGKLMGGLDM LILNHITNTS DATA SEQUENCE LNLFHDDIHH VRKSMEVNFL SYVVLTVAAL PMLKQSNGSI VVVSSLAGKV DATA SEQUENCE AYPMVAAYSA SKFALDGFFS SIRKEYSVSR VNVSITLCVL GLIDTETAMK DATA SEQUENCE AVSGIVHMQA APKEECALEI IKGGALRQEE VYYDSSLWTT LLIRNPSRKI DATA SEQUENCE LEFLYS 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 26 E HA 0.000 nan 4.350 nan 0.000 0.291 26 E C 0.000 176.678 176.600 0.130 0.000 1.382 26 E CA 0.000 56.455 56.400 0.092 0.000 0.976 26 E CB 0.000 29.738 29.700 0.064 0.000 0.812 27 F N 3.083 123.033 119.950 0.001 0.000 2.394 27 F HA 0.484 5.004 4.527 -0.012 0.000 0.340 27 F C -0.215 175.586 175.800 0.002 0.000 1.105 27 F CA -0.268 57.731 58.000 -0.001 0.000 1.124 27 F CB 0.624 39.619 39.000 -0.008 0.000 1.145 27 F HN 0.324 nan 8.300 nan 0.000 0.505 28 R N 5.109 125.031 120.500 -0.964 0.000 2.564 28 R HA 0.416 4.749 4.340 -0.011 0.000 0.284 28 R C -2.891 172.784 176.300 -1.041 0.000 1.031 28 R CA -1.889 53.718 56.100 -0.821 0.000 0.904 28 R CB 1.160 31.254 30.300 -0.344 0.000 1.199 28 R HN 0.274 nan 8.270 nan 0.000 0.443 29 P HA -0.199 nan 4.420 nan 0.000 0.221 29 P C 0.506 177.697 177.300 -0.180 0.000 1.141 29 P CA 1.240 64.145 63.100 -0.325 0.000 0.794 29 P CB 0.235 31.861 31.700 -0.123 0.000 0.764 30 E N -0.829 119.255 120.200 -0.193 0.000 2.097 30 E HA -0.222 4.121 4.350 -0.011 0.000 0.196 30 E C 1.862 178.417 176.600 -0.074 0.000 1.000 30 E CA 1.365 57.700 56.400 -0.109 0.000 0.804 30 E CB -0.556 29.082 29.700 -0.104 0.000 0.740 30 E HN 0.302 nan 8.360 nan 0.000 0.454 31 M N -0.146 119.391 119.600 -0.105 0.000 2.260 31 M HA -0.211 4.263 4.480 -0.011 0.000 0.261 31 M C 1.583 177.912 176.300 0.048 0.000 1.066 31 M CA 1.234 56.528 55.300 -0.011 0.000 1.082 31 M CB -0.020 32.602 32.600 0.036 0.000 1.388 31 M HN 0.076 nan 8.290 nan 0.000 0.419 32 L N -1.019 120.239 121.223 0.058 0.000 2.616 32 L HA 0.120 4.454 4.340 -0.011 0.000 0.229 32 L C 1.166 178.067 176.870 0.052 0.000 1.110 32 L CA 0.185 55.074 54.840 0.081 0.000 0.884 32 L CB -0.109 42.027 42.059 0.128 0.000 1.115 32 L HN 0.206 nan 8.230 nan 0.000 0.481 33 Q N 1.104 120.918 119.800 0.023 0.000 2.239 33 Q HA 0.156 4.489 4.340 -0.011 0.000 0.286 33 Q C 1.061 177.072 176.000 0.018 0.000 1.102 33 Q CA 1.039 56.845 55.803 0.005 0.000 0.936 33 Q CB 0.172 28.904 28.738 -0.009 0.000 1.127 33 Q HN 0.453 nan 8.270 nan 0.000 0.380 34 G N 3.724 112.527 108.800 0.006 0.000 2.176 34 G HA2 -0.205 3.749 3.960 -0.011 0.000 0.253 34 G HA3 -0.205 3.749 3.960 -0.011 0.000 0.253 34 G C -0.225 174.785 174.900 0.183 0.000 0.979 34 G CA 0.022 45.161 45.100 0.065 0.000 0.641 34 G HN 0.544 nan 8.290 nan 0.000 0.530 35 K N 0.758 121.238 120.400 0.132 0.000 2.218 35 K HA 0.390 4.704 4.320 -0.011 0.000 0.276 35 K C 0.342 177.053 176.600 0.185 0.000 1.022 35 K CA -0.241 56.126 56.287 0.134 0.000 0.946 35 K CB 1.010 33.563 32.500 0.088 0.000 1.000 35 K HN 0.338 nan 8.250 nan 0.000 0.468 36 K N 1.608 122.086 120.400 0.131 0.000 2.267 36 K HA 0.279 4.592 4.320 -0.011 0.000 0.282 36 K C -0.500 176.139 176.600 0.066 0.000 1.078 36 K CA -0.426 55.919 56.287 0.096 0.000 0.903 36 K CB 0.813 33.300 32.500 -0.021 0.000 1.111 36 K HN 0.158 nan 8.250 nan 0.000 0.475 37 V N 4.674 124.643 119.914 0.092 0.000 2.540 37 V HA 0.412 4.525 4.120 -0.011 0.000 0.302 37 V C -0.118 176.024 176.094 0.080 0.000 1.035 37 V CA -0.954 61.389 62.300 0.072 0.000 0.873 37 V CB 1.567 33.437 31.823 0.078 0.000 0.992 37 V HN 0.630 nan 8.190 nan 0.000 0.428 38 I N 4.020 124.630 120.570 0.066 0.000 2.385 38 I HA 0.477 4.640 4.170 -0.011 0.000 0.294 38 I C -0.594 175.586 176.117 0.104 0.000 0.988 38 I CA -0.557 60.815 61.300 0.119 0.000 1.265 38 I CB 1.837 39.917 38.000 0.134 0.000 1.388 38 I HN 0.328 nan 8.210 nan 0.000 0.480 39 V N 4.701 124.690 119.914 0.124 0.000 2.407 39 V HA 0.326 4.440 4.120 -0.011 0.000 0.291 39 V C 0.281 176.408 176.094 0.055 0.000 1.018 39 V CA -0.686 61.652 62.300 0.063 0.000 0.842 39 V CB 1.565 33.414 31.823 0.042 0.000 0.996 39 V HN 0.865 nan 8.190 nan 0.000 0.426 40 T N 0.733 115.300 114.554 0.022 0.000 2.847 40 T HA 0.568 4.911 4.350 -0.011 0.000 0.279 40 T C 1.046 175.772 174.700 0.043 0.000 0.984 40 T CA 0.240 62.343 62.100 0.004 0.000 0.988 40 T CB 1.399 70.322 68.868 0.092 0.000 1.040 40 T HN 1.945 nan 8.240 nan 0.000 0.528 41 G N 0.172 109.006 108.800 0.056 0.000 2.412 41 G HA2 0.014 3.967 3.960 -0.011 0.000 0.297 41 G HA3 0.014 3.967 3.960 -0.011 0.000 0.297 41 G C 0.556 175.466 174.900 0.017 0.000 0.965 41 G CA 0.107 45.253 45.100 0.077 0.000 1.134 41 G HN 1.544 nan 8.290 nan 0.000 0.511 42 A N -0.142 122.671 122.820 -0.013 0.000 2.500 42 A HA 0.635 4.948 4.320 -0.011 0.000 0.267 42 A C 1.902 179.443 177.584 -0.071 0.000 1.290 42 A CA 1.206 53.217 52.037 -0.042 0.000 0.928 42 A CB 0.072 19.059 19.000 -0.021 0.000 1.066 42 A HN 1.570 nan 8.150 nan 0.000 0.516 43 S N -0.883 114.785 115.700 -0.053 0.000 2.540 43 S HA 0.365 4.829 4.470 -0.011 0.000 0.218 43 S C 0.365 174.928 174.600 -0.062 0.000 0.977 43 S CA -0.170 57.994 58.200 -0.060 0.000 0.918 43 S CB 0.026 63.200 63.200 -0.044 0.000 0.806 43 S HN 0.425 nan 8.310 nan 0.000 0.496 44 K N -0.737 119.625 120.400 -0.064 0.000 2.615 44 K HA 0.560 4.873 4.320 -0.011 0.000 0.291 44 K C 0.478 177.043 176.600 -0.058 0.000 1.017 44 K CA -0.609 55.645 56.287 -0.054 0.000 0.882 44 K CB 0.728 33.214 32.500 -0.023 0.000 1.522 44 K HN 0.147 nan 8.250 nan 0.000 0.412 45 G N 1.097 109.870 108.800 -0.045 0.000 2.602 45 G HA2 -0.347 3.606 3.960 -0.011 0.000 0.317 45 G HA3 -0.347 3.606 3.960 -0.011 0.000 0.317 45 G C 0.911 175.784 174.900 -0.046 0.000 1.327 45 G CA 0.753 45.834 45.100 -0.031 0.000 0.971 45 G HN 0.619 nan 8.290 nan 0.000 0.540 46 I N 1.553 122.108 120.570 -0.026 0.000 2.248 46 I HA -0.144 4.019 4.170 -0.011 0.000 0.248 46 I C 3.073 179.159 176.117 -0.052 0.000 1.107 46 I CA 1.928 63.208 61.300 -0.034 0.000 1.373 46 I CB -0.804 37.181 38.000 -0.025 0.000 1.055 46 I HN 0.630 nan 8.210 nan 0.000 0.418 47 G N 0.706 109.477 108.800 -0.049 0.000 2.459 47 G HA2 -0.299 3.654 3.960 -0.011 0.000 0.217 47 G HA3 -0.299 3.654 3.960 -0.011 0.000 0.217 47 G C 1.743 176.574 174.900 -0.117 0.000 1.183 47 G CA 0.952 46.018 45.100 -0.058 0.000 0.776 47 G HN 0.313 nan 8.290 nan 0.000 0.552 48 R N 0.287 120.680 120.500 -0.178 0.000 2.083 48 R HA -0.098 4.235 4.340 -0.011 0.000 0.237 48 R C 2.419 178.402 176.300 -0.529 0.000 1.137 48 R CA 1.711 57.586 56.100 -0.375 0.000 0.951 48 R CB -0.226 29.846 30.300 -0.380 0.000 0.851 48 R HN 0.248 nan 8.270 nan 0.000 0.434 49 E N 0.337 120.363 120.200 -0.290 0.000 2.153 49 E HA -0.216 4.128 4.350 -0.011 0.000 0.194 49 E C 2.016 178.658 176.600 0.070 0.000 0.988 49 E CA 1.320 57.653 56.400 -0.112 0.000 0.811 49 E CB -0.159 29.561 29.700 0.034 0.000 0.746 49 E HN 0.524 nan 8.360 nan 0.000 0.466 50 M N 0.069 119.674 119.600 0.008 0.000 2.132 50 M HA -0.117 4.356 4.480 -0.011 0.000 0.263 50 M C 2.406 178.746 176.300 0.067 0.000 1.065 50 M CA 1.366 56.697 55.300 0.052 0.000 1.122 50 M CB -0.304 32.287 32.600 -0.015 0.000 1.365 50 M HN 0.058 nan 8.290 nan 0.000 0.411 51 A N -0.025 122.783 122.820 -0.020 0.000 1.877 51 A HA -0.187 4.127 4.320 -0.011 0.000 0.216 51 A C 1.823 179.506 177.584 0.165 0.000 1.186 51 A CA 1.460 53.518 52.037 0.036 0.000 0.620 51 A CB -1.002 17.981 19.000 -0.029 0.000 0.822 51 A HN 0.410 nan 8.150 nan 0.000 0.443 52 Y N 0.179 120.474 120.300 -0.008 0.000 2.097 52 Y HA -0.234 4.309 4.550 -0.011 0.000 0.282 52 Y C 2.663 178.525 175.900 -0.063 0.000 1.152 52 Y CA 1.083 59.139 58.100 -0.072 0.000 1.136 52 Y CB -1.455 36.895 38.460 -0.183 0.000 0.975 52 Y HN 0.478 nan 8.280 nan 0.000 0.498 53 H N -0.289 118.881 119.070 0.166 0.000 2.319 53 H HA -0.165 4.385 4.556 -0.011 0.000 0.297 53 H C 2.425 177.812 175.328 0.098 0.000 1.097 53 H CA 1.822 57.933 56.048 0.105 0.000 1.285 53 H CB -0.562 29.238 29.762 0.064 0.000 1.368 53 H HN 0.304 nan 8.280 nan 0.000 0.495 54 L N 0.086 121.438 121.223 0.214 0.000 2.191 54 L HA -0.140 4.193 4.340 -0.011 0.000 0.212 54 L C 2.856 179.796 176.870 0.117 0.000 1.103 54 L CA 0.741 55.669 54.840 0.148 0.000 0.769 54 L CB -0.375 41.758 42.059 0.123 0.000 0.908 54 L HN 0.228 nan 8.230 nan 0.000 0.438 55 A N 0.043 122.939 122.820 0.127 0.000 1.872 55 A HA -0.157 4.156 4.320 -0.011 0.000 0.214 55 A C 2.265 179.882 177.584 0.054 0.000 1.187 55 A CA 1.167 53.259 52.037 0.091 0.000 0.614 55 A CB -0.266 18.807 19.000 0.122 0.000 0.826 55 A HN 0.243 nan 8.150 nan 0.000 0.442 56 K N -0.802 119.631 120.400 0.054 0.000 2.360 56 K HA -0.012 4.301 4.320 -0.011 0.000 0.201 56 K C 1.523 178.150 176.600 0.045 0.000 1.046 56 K CA 1.210 57.517 56.287 0.034 0.000 0.945 56 K CB -0.228 32.286 32.500 0.023 0.000 0.750 56 K HN 0.512 nan 8.250 nan 0.000 0.464 57 M N -0.644 118.997 119.600 0.068 0.000 2.502 57 M HA 0.062 4.536 4.480 -0.011 0.000 0.243 57 M C 0.615 176.929 176.300 0.024 0.000 1.130 57 M CA 0.386 55.720 55.300 0.057 0.000 1.055 57 M CB 0.707 33.365 32.600 0.098 0.000 1.457 57 M HN 0.326 nan 8.290 nan 0.000 0.488 58 G N 1.593 110.399 108.800 0.011 0.000 2.182 58 G HA2 -0.166 3.787 3.960 -0.011 0.000 0.248 58 G HA3 -0.166 3.787 3.960 -0.011 0.000 0.248 58 G C -0.034 174.829 174.900 -0.062 0.000 1.042 58 G CA 0.123 45.206 45.100 -0.029 0.000 0.775 58 G HN 0.651 nan 8.290 nan 0.000 0.501 59 A N 0.246 123.053 122.820 -0.023 0.000 2.293 59 A HA 0.702 5.016 4.320 -0.011 0.000 0.302 59 A C 0.484 178.037 177.584 -0.052 0.000 1.119 59 A CA -0.626 51.402 52.037 -0.016 0.000 0.823 59 A CB 0.416 19.455 19.000 0.065 0.000 1.097 59 A HN 0.475 nan 8.150 nan 0.000 0.491 60 H N 0.965 120.078 119.070 0.071 0.000 2.955 60 H HA 0.285 4.834 4.556 -0.011 0.000 0.290 60 H C 0.102 175.492 175.328 0.102 0.000 1.047 60 H CA 0.584 56.687 56.048 0.092 0.000 1.484 60 H CB 0.409 30.215 29.762 0.074 0.000 1.501 60 H HN 0.528 nan 8.280 nan 0.000 0.521 61 V N 1.797 121.849 119.914 0.231 0.000 2.555 61 V HA 0.542 4.656 4.120 -0.011 0.000 0.302 61 V C -0.189 176.049 176.094 0.241 0.000 1.038 61 V CA -0.817 61.602 62.300 0.198 0.000 0.887 61 V CB 1.818 33.738 31.823 0.162 0.000 0.991 61 V HN 0.348 nan 8.190 nan 0.000 0.434 62 V N 5.715 125.752 119.914 0.206 0.000 2.448 62 V HA 0.694 4.808 4.120 -0.011 0.000 0.295 62 V C 0.070 176.330 176.094 0.276 0.000 1.025 62 V CA -0.272 62.175 62.300 0.244 0.000 0.859 62 V CB 1.604 33.517 31.823 0.149 0.000 0.988 62 V HN 1.118 nan 8.190 nan 0.000 0.431 63 V N 1.667 121.752 119.914 0.285 0.000 2.715 63 V HA 0.955 5.068 4.120 -0.011 0.000 0.310 63 V C -0.363 175.846 176.094 0.193 0.000 1.054 63 V CA -0.276 62.148 62.300 0.206 0.000 0.928 63 V CB 1.837 33.744 31.823 0.139 0.000 1.007 63 V HN 0.850 nan 8.190 nan 0.000 0.437 64 T N 1.725 116.297 114.554 0.031 0.000 2.883 64 T HA 0.959 5.303 4.350 -0.011 0.000 0.296 64 T C -0.496 174.151 174.700 -0.089 0.000 1.117 64 T CA 0.384 62.425 62.100 -0.099 0.000 1.006 64 T CB 1.701 70.189 68.868 -0.633 0.000 1.191 64 T HN 2.478 nan 8.240 nan 0.000 0.508 65 A N 1.930 124.704 122.820 -0.077 0.000 2.332 65 A HA 0.608 4.922 4.320 -0.011 0.000 0.293 65 A C -1.094 176.438 177.584 -0.087 0.000 1.014 65 A CA -0.833 51.160 52.037 -0.073 0.000 0.566 65 A CB 0.401 19.377 19.000 -0.041 0.000 1.483 65 A HN 0.858 nan 8.150 nan 0.000 0.603 70 T N 2.897 117.380 114.554 -0.119 0.000 2.985 70 T HA 0.133 4.476 4.350 -0.011 0.000 0.266 70 T C 2.094 176.727 174.700 -0.112 0.000 1.076 70 T CA 0.826 62.875 62.100 -0.085 0.000 1.135 70 T CB -0.003 68.833 68.868 -0.052 0.000 0.890 70 T HN 0.038 nan 8.240 nan 0.000 0.480 71 L N 0.831 121.942 121.223 -0.186 0.000 2.083 71 L HA -0.157 4.177 4.340 -0.011 0.000 0.209 71 L C 2.903 179.588 176.870 -0.308 0.000 1.083 71 L CA 1.223 55.932 54.840 -0.219 0.000 0.752 71 L CB -0.473 41.439 42.059 -0.244 0.000 0.899 71 L HN 0.226 nan 8.230 nan 0.000 0.433 72 Q N 0.581 120.086 119.800 -0.493 0.000 2.050 72 Q HA -0.211 4.122 4.340 -0.011 0.000 0.202 72 Q C 2.141 178.089 176.000 -0.087 0.000 0.980 72 Q CA 1.705 57.314 55.803 -0.323 0.000 0.840 72 Q CB -0.017 28.548 28.738 -0.290 0.000 0.898 72 Q HN 0.239 nan 8.270 nan 0.000 0.424 73 K N -0.787 119.579 120.400 -0.057 0.000 2.063 73 K HA -0.135 4.179 4.320 -0.011 0.000 0.208 73 K C 2.004 178.672 176.600 0.114 0.000 1.048 73 K CA 1.557 57.863 56.287 0.031 0.000 0.928 73 K CB -0.225 32.296 32.500 0.035 0.000 0.713 73 K HN 0.132 nan 8.250 nan 0.000 0.442 74 V N 0.801 120.771 119.914 0.094 0.000 2.379 74 V HA -0.180 3.933 4.120 -0.011 0.000 0.245 74 V C 2.285 178.511 176.094 0.219 0.000 1.044 74 V CA 1.232 63.648 62.300 0.193 0.000 1.036 74 V CB -0.092 31.766 31.823 0.059 0.000 0.664 74 V HN 0.058 nan 8.190 nan 0.000 0.453 75 V N -0.168 119.824 119.914 0.130 0.000 2.407 75 V HA -0.233 3.880 4.120 -0.011 0.000 0.248 75 V C 2.542 178.702 176.094 0.110 0.000 1.055 75 V CA 2.349 64.732 62.300 0.139 0.000 1.049 75 V CB -0.512 31.415 31.823 0.173 0.000 0.662 75 V HN 0.557 nan 8.190 nan 0.000 0.455 76 S N -1.473 114.281 115.700 0.090 0.000 2.355 76 S HA -0.195 4.268 4.470 -0.011 0.000 0.222 76 S C 2.021 176.650 174.600 0.048 0.000 1.031 76 S CA 1.091 59.321 58.200 0.051 0.000 0.993 76 S CB -0.462 62.754 63.200 0.026 0.000 0.859 76 S HN 0.654 nan 8.310 nan 0.000 0.453 77 H N 0.385 119.450 119.070 -0.008 0.000 2.456 77 H HA -0.021 4.528 4.556 -0.011 0.000 0.296 77 H C 2.110 177.366 175.328 -0.121 0.000 1.079 77 H CA 0.828 56.814 56.048 -0.104 0.000 1.322 77 H CB -0.459 29.199 29.762 -0.174 0.000 1.388 77 H HN 0.364 nan 8.280 nan 0.000 0.538 78 C N 0.013 119.418 119.300 0.176 0.000 2.435 78 C HA -0.059 4.394 4.460 -0.011 0.000 0.279 78 C C 3.018 178.043 174.990 0.058 0.000 1.321 78 C CA 0.381 59.484 59.018 0.142 0.000 1.752 78 C CB -0.937 26.907 27.740 0.174 0.000 1.959 78 C HN 0.437 nan 8.230 nan 0.000 0.500 79 L N 0.215 121.455 121.223 0.028 0.000 2.072 79 L HA -0.091 4.242 4.340 -0.011 0.000 0.205 79 L C 2.488 179.336 176.870 -0.037 0.000 1.079 79 L CA 1.385 56.219 54.840 -0.009 0.000 0.752 79 L CB -0.696 41.353 42.059 -0.017 0.000 0.906 79 L HN 0.188 nan 8.230 nan 0.000 0.436 80 E N 0.363 120.519 120.200 -0.073 0.000 2.171 80 E HA -0.208 4.136 4.350 -0.011 0.000 0.197 80 E C 1.990 178.536 176.600 -0.090 0.000 0.997 80 E CA 1.215 57.542 56.400 -0.121 0.000 0.810 80 E CB -0.151 29.395 29.700 -0.257 0.000 0.738 80 E HN 0.410 nan 8.360 nan 0.000 0.467 81 L N -1.290 119.901 121.223 -0.053 0.000 2.592 81 L HA 0.235 4.568 4.340 -0.011 0.000 0.227 81 L C 0.861 177.720 176.870 -0.018 0.000 1.127 81 L CA 0.172 54.993 54.840 -0.032 0.000 0.884 81 L CB 0.153 42.202 42.059 -0.018 0.000 1.065 81 L HN 0.233 nan 8.230 nan 0.000 0.457 82 G N 1.034 109.822 108.800 -0.020 0.000 2.452 82 G HA2 -0.129 3.824 3.960 -0.011 0.000 0.275 82 G HA3 -0.129 3.824 3.960 -0.011 0.000 0.275 82 G C 0.098 174.985 174.900 -0.021 0.000 1.131 82 G CA -0.080 45.007 45.100 -0.022 0.000 1.031 82 G HN 0.430 nan 8.290 nan 0.000 0.511 83 A N 0.048 122.859 122.820 -0.015 0.000 2.354 83 A HA 0.913 5.226 4.320 -0.011 0.000 0.269 83 A C 1.645 179.183 177.584 -0.076 0.000 1.109 83 A CA 0.667 52.688 52.037 -0.028 0.000 0.800 83 A CB 0.811 19.822 19.000 0.017 0.000 1.045 83 A HN 1.950 nan 8.150 nan 0.000 0.489 84 A N 1.831 124.542 122.820 -0.181 0.000 1.940 84 A HA 0.218 4.531 4.320 -0.011 0.000 0.219 84 A C 1.217 178.712 177.584 -0.148 0.000 1.176 84 A CA 1.977 53.839 52.037 -0.290 0.000 0.631 84 A CB -0.613 17.946 19.000 -0.736 0.000 0.814 84 A HN 1.946 nan 8.150 nan 0.000 0.446 85 S N -3.930 111.740 115.700 -0.050 0.000 2.588 85 S HA 0.717 5.180 4.470 -0.011 0.000 0.269 85 S C -0.851 173.809 174.600 0.099 0.000 1.157 85 S CA -0.181 58.089 58.200 0.116 0.000 0.824 85 S CB 1.393 64.844 63.200 0.419 0.000 1.126 85 S HN 1.635 nan 8.310 nan 0.000 0.464 86 A N 1.689 124.474 122.820 -0.058 0.000 2.497 86 A HA 0.735 5.048 4.320 -0.011 0.000 0.280 86 A C -1.033 176.453 177.584 -0.163 0.000 1.065 86 A CA -0.621 51.421 52.037 0.007 0.000 0.781 86 A CB 0.670 19.693 19.000 0.037 0.000 1.289 86 A HN 0.853 nan 8.150 nan 0.000 0.415 87 H N 0.904 120.069 119.070 0.157 0.000 2.865 87 H HA 0.640 5.189 4.556 -0.011 0.000 0.372 87 H C -1.308 174.166 175.328 0.243 0.000 1.173 87 H CA -0.343 55.800 56.048 0.158 0.000 1.147 87 H CB 2.378 32.187 29.762 0.077 0.000 1.805 87 H HN 0.812 nan 8.280 nan 0.000 0.553 88 Y N -0.611 119.831 120.300 0.237 0.000 2.576 88 Y HA 0.725 5.268 4.550 -0.011 0.000 0.346 88 Y C -1.496 174.537 175.900 0.221 0.000 1.018 88 Y CA -1.175 57.047 58.100 0.202 0.000 1.050 88 Y CB 1.572 40.111 38.460 0.132 0.000 1.280 88 Y HN 0.418 nan 8.280 nan 0.000 0.474 89 I N 3.005 123.745 120.570 0.283 0.000 2.529 89 I HA 0.594 4.757 4.170 -0.011 0.000 0.284 89 I C -0.738 175.583 176.117 0.340 0.000 1.088 89 I CA -1.166 60.281 61.300 0.244 0.000 1.062 89 I CB 1.852 40.116 38.000 0.441 0.000 1.218 89 I HN 0.932 nan 8.210 nan 0.000 0.442 90 A N 4.552 127.549 122.820 0.295 0.000 2.331 90 A HA 0.943 5.257 4.320 -0.011 0.000 0.283 90 A C 0.248 177.744 177.584 -0.147 0.000 1.142 90 A CA -0.051 52.071 52.037 0.141 0.000 0.812 90 A CB 0.906 20.003 19.000 0.162 0.000 1.074 90 A HN 0.940 nan 8.150 nan 0.000 0.497 91 G N -0.613 107.907 108.800 -0.467 0.000 2.451 91 G HA2 0.501 4.454 3.960 -0.011 0.000 0.292 91 G HA3 0.501 4.454 3.960 -0.011 0.000 0.292 91 G C -0.922 173.486 174.900 -0.821 0.000 1.427 91 G CA 0.188 44.532 45.100 -1.261 0.000 0.792 91 G HN 0.980 nan 8.290 nan 0.000 0.498 92 T N 0.796 114.913 114.554 -0.729 0.000 2.758 92 T HA 0.412 4.756 4.350 -0.011 0.000 0.285 92 T C 1.356 176.004 174.700 -0.086 0.000 0.981 92 T CA -0.603 61.328 62.100 -0.282 0.000 0.965 92 T CB 0.680 69.453 68.868 -0.158 0.000 0.927 92 T HN 0.326 nan 8.240 nan 0.000 0.448 93 M N 3.373 122.966 119.600 -0.013 0.000 2.686 93 M HA 0.065 4.538 4.480 -0.011 0.000 0.246 93 M C 1.548 177.913 176.300 0.109 0.000 1.096 93 M CA 0.765 56.104 55.300 0.066 0.000 1.076 93 M CB -0.770 31.712 32.600 -0.196 0.000 1.504 93 M HN 0.754 nan 8.290 nan 0.000 0.524 94 E N 0.111 120.356 120.200 0.075 0.000 2.204 94 E HA -0.130 4.213 4.350 -0.011 0.000 0.194 94 E C 0.397 177.045 176.600 0.079 0.000 0.989 94 E CA 0.528 56.972 56.400 0.072 0.000 0.824 94 E CB 0.078 29.808 29.700 0.050 0.000 0.756 94 E HN 0.312 nan 8.360 nan 0.000 0.477 95 D N 0.068 120.529 120.400 0.102 0.000 2.396 95 D HA 0.044 4.677 4.640 -0.011 0.000 0.225 95 D C 0.776 177.174 176.300 0.164 0.000 1.121 95 D CA -0.163 53.912 54.000 0.125 0.000 0.853 95 D CB 0.819 41.696 40.800 0.128 0.000 1.043 95 D HN -0.151 nan 8.370 nan 0.000 0.500 96 M N 2.047 121.709 119.600 0.102 0.000 2.374 96 M HA -0.074 4.400 4.480 -0.011 0.000 0.264 96 M C 1.712 178.052 176.300 0.067 0.000 1.067 96 M CA 0.844 56.188 55.300 0.074 0.000 1.103 96 M CB -1.007 31.616 32.600 0.038 0.000 1.402 96 M HN 0.291 nan 8.290 nan 0.000 0.444 97 T N 0.678 115.284 114.554 0.087 0.000 2.737 97 T HA -0.121 4.223 4.350 -0.011 0.000 0.265 97 T C 1.552 176.315 174.700 0.104 0.000 1.038 97 T CA 1.130 63.277 62.100 0.078 0.000 1.144 97 T CB -0.464 68.450 68.868 0.078 0.000 0.866 97 T HN 0.329 nan 8.240 nan 0.000 0.434 98 F N 2.736 122.704 119.950 0.030 0.000 2.065 98 F HA -0.100 4.420 4.527 -0.011 0.000 0.298 98 F C 2.456 178.305 175.800 0.082 0.000 1.112 98 F CA 1.140 59.166 58.000 0.044 0.000 1.212 98 F CB -0.954 38.056 39.000 0.016 0.000 0.975 98 F HN 0.147 nan 8.300 nan 0.000 0.476 99 A N 0.145 122.858 122.820 -0.179 0.000 1.892 99 A HA -0.315 3.998 4.320 -0.011 0.000 0.218 99 A C 2.313 179.813 177.584 -0.140 0.000 1.188 99 A CA 2.112 54.015 52.037 -0.223 0.000 0.631 99 A CB -1.258 17.735 19.000 -0.012 0.000 0.822 99 A HN 0.672 nan 8.150 nan 0.000 0.447 100 E N -0.642 119.510 120.200 -0.080 0.000 2.106 100 E HA -0.229 4.114 4.350 -0.011 0.000 0.192 100 E C 2.125 178.667 176.600 -0.097 0.000 0.984 100 E CA 1.211 57.574 56.400 -0.063 0.000 0.806 100 E CB -0.180 29.502 29.700 -0.030 0.000 0.750 100 E HN 0.779 nan 8.360 nan 0.000 0.458 101 Q N -0.341 119.395 119.800 -0.107 0.000 2.049 101 Q HA -0.131 4.202 4.340 -0.011 0.000 0.198 101 Q C 2.095 177.997 176.000 -0.164 0.000 0.971 101 Q CA 1.406 57.150 55.803 -0.100 0.000 0.833 101 Q CB -0.274 28.450 28.738 -0.024 0.000 0.896 101 Q HN 0.357 nan 8.270 nan 0.000 0.434 102 F N 0.927 120.608 119.950 -0.448 0.000 2.154 102 F HA -0.253 4.267 4.527 -0.011 0.000 0.301 102 F C 1.799 177.443 175.800 -0.259 0.000 1.087 102 F CA 1.230 58.956 58.000 -0.456 0.000 1.274 102 F CB -0.252 38.219 39.000 -0.882 0.000 1.009 102 F HN -0.187 nan 8.300 nan 0.000 0.485 103 V N 0.655 120.227 119.914 -0.570 0.000 2.379 103 V HA -0.194 3.919 4.120 -0.011 0.000 0.245 103 V C 2.831 178.683 176.094 -0.403 0.000 1.044 103 V CA 1.543 63.498 62.300 -0.575 0.000 1.036 103 V CB -1.503 30.178 31.823 -0.238 0.000 0.664 103 V HN 0.518 nan 8.190 nan 0.000 0.453 104 A N -0.569 122.091 122.820 -0.266 0.000 1.865 104 A HA -0.331 3.982 4.320 -0.011 0.000 0.217 104 A C 2.173 179.626 177.584 -0.218 0.000 1.191 104 A CA 2.272 54.192 52.037 -0.195 0.000 0.623 104 A CB -0.647 18.275 19.000 -0.131 0.000 0.826 104 A HN 0.604 nan 8.150 nan 0.000 0.444 105 Q N -0.883 118.777 119.800 -0.233 0.000 2.029 105 Q HA -0.248 4.085 4.340 -0.011 0.000 0.209 105 Q C 2.480 178.306 176.000 -0.289 0.000 0.999 105 Q CA 1.872 57.543 55.803 -0.219 0.000 0.857 105 Q CB -0.452 28.181 28.738 -0.174 0.000 0.926 105 Q HN 0.703 nan 8.270 nan 0.000 0.415 106 A N 0.676 123.220 122.820 -0.459 0.000 1.902 106 A HA -0.116 4.197 4.320 -0.011 0.000 0.217 106 A C 2.293 179.684 177.584 -0.323 0.000 1.181 106 A CA 1.658 53.423 52.037 -0.452 0.000 0.623 106 A CB -1.170 17.383 19.000 -0.746 0.000 0.818 106 A HN 0.524 nan 8.150 nan 0.000 0.443 107 G N -0.623 107.998 108.800 -0.298 0.000 2.432 107 G HA2 -0.247 3.707 3.960 -0.011 0.000 0.219 107 G HA3 -0.247 3.707 3.960 -0.011 0.000 0.219 107 G C 1.653 176.444 174.900 -0.183 0.000 1.135 107 G CA 1.189 46.162 45.100 -0.211 0.000 0.767 107 G HN 0.554 nan 8.290 nan 0.000 0.550 108 K N -0.127 120.162 120.400 -0.185 0.000 2.001 108 K HA 0.100 4.413 4.320 -0.011 0.000 0.208 108 K C 2.562 179.056 176.600 -0.177 0.000 1.048 108 K CA 0.651 56.845 56.287 -0.155 0.000 0.932 108 K CB -0.291 32.127 32.500 -0.136 0.000 0.715 108 K HN 0.298 nan 8.250 nan 0.000 0.437 109 L N 0.383 121.468 121.223 -0.229 0.000 2.129 109 L HA -0.221 4.112 4.340 -0.011 0.000 0.212 109 L C 2.322 179.009 176.870 -0.305 0.000 1.087 109 L CA 1.352 56.003 54.840 -0.314 0.000 0.757 109 L CB -0.228 41.538 42.059 -0.487 0.000 0.896 109 L HN 0.316 nan 8.230 nan 0.000 0.434 110 M N -1.623 117.820 119.600 -0.261 0.000 2.367 110 M HA 0.243 4.716 4.480 -0.011 0.000 0.256 110 M C 1.182 177.340 176.300 -0.237 0.000 1.091 110 M CA 0.594 55.734 55.300 -0.267 0.000 1.049 110 M CB 0.733 33.195 32.600 -0.230 0.000 1.406 110 M HN 0.304 nan 8.290 nan 0.000 0.498 111 G N 1.940 110.632 108.800 -0.179 0.000 2.246 111 G HA2 -0.014 3.939 3.960 -0.011 0.000 0.273 111 G HA3 -0.014 3.939 3.960 -0.011 0.000 0.273 111 G C 0.275 175.101 174.900 -0.122 0.000 1.055 111 G CA 0.149 45.166 45.100 -0.137 0.000 0.851 111 G HN 0.874 nan 8.290 nan 0.000 0.500 112 G N -1.959 106.765 108.800 -0.126 0.000 2.359 112 G HA2 0.533 4.486 3.960 -0.011 0.000 0.303 112 G HA3 0.533 4.486 3.960 -0.011 0.000 0.303 112 G C -1.477 173.364 174.900 -0.098 0.000 1.293 112 G CA -0.094 44.946 45.100 -0.101 0.000 0.964 112 G HN 1.738 nan 8.290 nan 0.000 0.531 113 L N -0.194 120.988 121.223 -0.069 0.000 2.526 113 L HA 0.712 5.045 4.340 -0.011 0.000 0.263 113 L C -0.291 176.564 176.870 -0.025 0.000 0.943 113 L CA -0.475 54.335 54.840 -0.050 0.000 0.859 113 L CB 2.051 44.072 42.059 -0.063 0.000 1.313 113 L HN 0.645 nan 8.230 nan 0.000 0.406 114 D N 3.562 123.960 120.400 -0.004 0.000 2.463 114 D HA 0.208 4.842 4.640 -0.011 0.000 0.237 114 D C -0.044 176.264 176.300 0.013 0.000 1.013 114 D CA 0.676 54.682 54.000 0.009 0.000 0.910 114 D CB 0.869 41.685 40.800 0.027 0.000 1.080 114 D HN 0.406 nan 8.370 nan 0.000 0.498 115 M N 1.375 120.984 119.600 0.016 0.000 2.267 115 M HA 0.288 4.762 4.480 -0.011 0.000 0.289 115 M C -2.081 174.225 176.300 0.009 0.000 1.043 115 M CA -0.810 54.498 55.300 0.013 0.000 0.928 115 M CB 2.734 35.345 32.600 0.019 0.000 1.613 115 M HN -0.178 nan 8.290 nan 0.000 0.450 116 L N 6.994 128.217 121.223 0.000 0.000 2.295 116 L HA 0.596 4.929 4.340 -0.011 0.000 0.281 116 L C -1.535 175.312 176.870 -0.039 0.000 1.018 116 L CA -0.031 54.806 54.840 -0.005 0.000 0.841 116 L CB 0.872 42.934 42.059 0.005 0.000 1.218 116 L HN 0.639 nan 8.230 nan 0.000 0.424 117 I N 6.516 127.063 120.570 -0.038 0.000 2.307 117 I HA 0.269 4.433 4.170 -0.011 0.000 0.289 117 I C -0.669 175.369 176.117 -0.131 0.000 1.021 117 I CA -0.440 60.814 61.300 -0.077 0.000 1.224 117 I CB 1.002 38.974 38.000 -0.047 0.000 1.376 117 I HN 0.473 nan 8.210 nan 0.000 0.470 118 L N 6.621 127.693 121.223 -0.252 0.000 2.262 118 L HA 0.377 4.711 4.340 -0.011 0.000 0.288 118 L C 0.451 177.081 176.870 -0.401 0.000 1.035 118 L CA 0.005 54.517 54.840 -0.547 0.000 0.820 118 L CB 0.926 42.392 42.059 -0.988 0.000 1.204 118 L HN 0.612 nan 8.230 nan 0.000 0.424 119 N N 0.412 118.967 118.700 -0.243 0.000 2.200 119 N HA -0.033 4.700 4.740 -0.011 0.000 0.233 119 N C 0.348 175.902 175.510 0.072 0.000 1.236 119 N CA -0.340 52.697 53.050 -0.022 0.000 0.845 119 N CB 0.359 38.838 38.487 -0.014 0.000 1.257 119 N HN 0.723 nan 8.380 nan 0.000 0.472 120 H N 0.936 120.048 119.070 0.070 0.000 2.972 120 H HA 0.344 4.893 4.556 -0.011 0.000 0.343 120 H C 0.291 175.765 175.328 0.243 0.000 1.054 120 H CA 0.196 56.321 56.048 0.128 0.000 1.412 120 H CB 0.295 30.104 29.762 0.078 0.000 1.385 120 H HN 0.279 nan 8.280 nan 0.000 0.600 121 I N -0.933 119.771 120.570 0.223 0.000 2.969 121 I HA 0.461 4.624 4.170 -0.011 0.000 0.307 121 I C -0.144 176.096 176.117 0.204 0.000 1.149 121 I CA -1.327 60.083 61.300 0.183 0.000 1.008 121 I CB 2.379 40.496 38.000 0.194 0.000 1.232 121 I HN 0.690 nan 8.210 nan 0.000 0.435 122 T N 2.322 116.986 114.554 0.183 0.000 2.899 122 T HA 0.185 4.528 4.350 -0.011 0.000 0.295 122 T C 0.114 174.913 174.700 0.165 0.000 1.033 122 T CA -0.545 61.653 62.100 0.163 0.000 1.084 122 T CB 0.202 69.155 68.868 0.142 0.000 0.979 122 T HN 0.876 nan 8.240 nan 0.000 0.532 123 N N 3.060 121.840 118.700 0.133 0.000 2.447 123 N HA 0.065 4.798 4.740 -0.011 0.000 0.263 123 N C -0.788 174.797 175.510 0.125 0.000 1.226 123 N CA -0.096 53.016 53.050 0.103 0.000 0.906 123 N CB 0.470 38.996 38.487 0.065 0.000 1.060 123 N HN 0.440 nan 8.380 nan 0.000 0.468 124 T N 0.559 115.165 114.554 0.087 0.000 2.896 124 T HA 0.430 4.774 4.350 -0.011 0.000 0.297 124 T C -0.665 174.024 174.700 -0.017 0.000 1.108 124 T CA -0.733 61.413 62.100 0.075 0.000 1.004 124 T CB 1.762 70.735 68.868 0.175 0.000 1.159 124 T HN 0.691 nan 8.240 nan 0.000 0.499 125 S N 0.829 116.502 115.700 -0.045 0.000 2.599 125 S HA 0.727 5.190 4.470 -0.011 0.000 0.287 125 S C -1.150 173.439 174.600 -0.019 0.000 1.105 125 S CA -0.873 57.301 58.200 -0.043 0.000 0.899 125 S CB 0.732 63.898 63.200 -0.058 0.000 1.100 125 S HN 0.590 nan 8.310 nan 0.000 0.482 126 L N 3.508 124.726 121.223 -0.009 0.000 2.319 126 L HA 0.543 4.876 4.340 -0.011 0.000 0.280 126 L C 0.067 176.954 176.870 0.028 0.000 1.099 126 L CA -0.354 54.499 54.840 0.022 0.000 0.828 126 L CB 0.311 42.387 42.059 0.029 0.000 1.150 126 L HN 0.656 nan 8.230 nan 0.000 0.442 127 N N 3.009 121.743 118.700 0.056 0.000 2.846 127 N HA 0.267 5.000 4.740 -0.011 0.000 0.248 127 N C -1.102 174.466 175.510 0.097 0.000 1.097 127 N CA -0.595 52.489 53.050 0.056 0.000 1.013 127 N CB 2.048 40.558 38.487 0.038 0.000 1.686 127 N HN 0.393 nan 8.380 nan 0.000 0.520 128 L N 2.108 123.378 121.223 0.078 0.000 2.499 128 L HA 0.206 4.539 4.340 -0.011 0.000 0.273 128 L C 0.613 177.581 176.870 0.164 0.000 1.195 128 L CA -0.062 54.844 54.840 0.109 0.000 0.882 128 L CB -0.061 42.032 42.059 0.058 0.000 1.133 128 L HN 0.484 nan 8.230 nan 0.000 0.483 129 F N 3.808 123.807 119.950 0.081 0.000 2.495 129 F HA 0.063 4.583 4.527 -0.011 0.000 0.365 129 F C 1.088 176.976 175.800 0.146 0.000 1.090 129 F CA 0.452 58.514 58.000 0.104 0.000 1.235 129 F CB 0.305 39.354 39.000 0.082 0.000 1.119 129 F HN 0.489 nan 8.300 nan 0.000 0.562 130 H N 3.315 121.971 119.070 -0.690 0.000 2.269 130 H HA 0.110 4.659 4.556 -0.011 0.000 0.216 130 H C -0.152 174.728 175.328 -0.746 0.000 0.985 130 H CA 0.481 56.226 56.048 -0.505 0.000 1.274 130 H CB 0.682 30.294 29.762 -0.250 0.000 1.283 130 H HN 0.663 nan 8.280 nan 0.000 0.491 131 D N 0.221 120.060 120.400 -0.936 0.000 2.914 131 D HA 0.026 4.660 4.640 -0.011 0.000 0.349 131 D C -0.750 175.307 176.300 -0.405 0.000 1.540 131 D CA -0.239 53.337 54.000 -0.707 0.000 0.778 131 D CB -0.332 40.078 40.800 -0.650 0.000 1.213 131 D HN 0.095 nan 8.370 nan 0.000 0.451 132 D N 1.147 121.263 120.400 -0.474 0.000 2.781 132 D HA 0.272 4.905 4.640 -0.011 0.000 0.254 132 D C 1.359 177.820 176.300 0.268 0.000 1.213 132 D CA -0.435 53.550 54.000 -0.025 0.000 0.994 132 D CB 0.047 40.872 40.800 0.041 0.000 1.019 132 D HN 0.222 nan 8.370 nan 0.000 0.514 133 I N 0.445 121.150 120.570 0.226 0.000 2.394 133 I HA -0.235 3.929 4.170 -0.011 0.000 0.251 133 I C 2.104 178.344 176.117 0.206 0.000 1.136 133 I CA 0.747 62.199 61.300 0.253 0.000 1.425 133 I CB -0.150 37.952 38.000 0.170 0.000 1.079 133 I HN 0.349 nan 8.210 nan 0.000 0.425 134 H N 0.165 119.309 119.070 0.123 0.000 2.353 134 H HA -0.265 4.285 4.556 -0.011 0.000 0.300 134 H C 2.337 177.755 175.328 0.150 0.000 1.090 134 H CA 2.141 58.254 56.048 0.109 0.000 1.327 134 H CB -0.237 29.577 29.762 0.087 0.000 1.383 134 H HN 0.384 nan 8.280 nan 0.000 0.508 135 H N -0.375 118.700 119.070 0.007 0.000 2.357 135 H HA -0.081 4.468 4.556 -0.011 0.000 0.301 135 H C 2.139 177.468 175.328 0.000 0.000 1.082 135 H CA 1.496 57.527 56.048 -0.029 0.000 1.342 135 H CB 0.133 29.954 29.762 0.097 0.000 1.389 135 H HN 0.327 nan 8.280 nan 0.000 0.511 136 V N 1.407 121.294 119.914 -0.046 0.000 2.332 136 V HA -0.262 3.851 4.120 -0.011 0.000 0.248 136 V C 2.799 178.811 176.094 -0.136 0.000 1.055 136 V CA 2.176 64.403 62.300 -0.123 0.000 1.038 136 V CB -0.664 31.145 31.823 -0.022 0.000 0.651 136 V HN 0.386 nan 8.190 nan 0.000 0.450 137 R N 0.136 120.585 120.500 -0.084 0.000 2.075 137 R HA -0.214 4.119 4.340 -0.011 0.000 0.232 137 R C 2.394 178.630 176.300 -0.108 0.000 1.126 137 R CA 2.020 58.078 56.100 -0.070 0.000 0.963 137 R CB -0.163 30.125 30.300 -0.020 0.000 0.858 137 R HN 0.462 nan 8.270 nan 0.000 0.435 138 K N -0.034 120.247 120.400 -0.199 0.000 2.026 138 K HA -0.045 4.268 4.320 -0.011 0.000 0.208 138 K C 2.018 178.560 176.600 -0.096 0.000 1.048 138 K CA 1.952 58.142 56.287 -0.162 0.000 0.929 138 K CB -0.113 32.249 32.500 -0.230 0.000 0.713 138 K HN 0.012 nan 8.250 nan 0.000 0.439 139 S N 0.445 116.039 115.700 -0.177 0.000 2.359 139 S HA -0.212 4.252 4.470 -0.011 0.000 0.223 139 S C 1.836 176.391 174.600 -0.076 0.000 1.039 139 S CA 1.808 59.921 58.200 -0.145 0.000 1.042 139 S CB -0.342 62.690 63.200 -0.280 0.000 0.915 139 S HN 0.292 nan 8.310 nan 0.000 0.439 140 M N 1.447 121.003 119.600 -0.073 0.000 2.149 140 M HA -0.097 4.377 4.480 -0.011 0.000 0.261 140 M C 1.827 178.169 176.300 0.071 0.000 1.064 140 M CA 1.512 56.818 55.300 0.010 0.000 1.102 140 M CB -0.413 32.186 32.600 -0.002 0.000 1.369 140 M HN 0.266 nan 8.290 nan 0.000 0.408 141 E N -1.463 118.754 120.200 0.029 0.000 2.028 141 E HA -0.154 4.189 4.350 -0.011 0.000 0.191 141 E C 1.886 178.524 176.600 0.064 0.000 0.988 141 E CA 1.616 58.039 56.400 0.037 0.000 0.799 141 E CB -0.093 29.623 29.700 0.028 0.000 0.755 141 E HN 0.305 nan 8.360 nan 0.000 0.447 142 V N 1.759 121.723 119.914 0.083 0.000 2.323 142 V HA -0.194 3.920 4.120 -0.011 0.000 0.244 142 V C 1.567 177.753 176.094 0.153 0.000 1.041 142 V CA 1.660 64.067 62.300 0.178 0.000 1.025 142 V CB -0.426 31.500 31.823 0.173 0.000 0.656 142 V HN 0.229 nan 8.190 nan 0.000 0.451 143 N N -1.111 117.579 118.700 -0.016 0.000 2.416 143 N HA 0.008 4.741 4.740 -0.011 0.000 0.177 143 N C 1.244 176.461 175.510 -0.489 0.000 1.036 143 N CA 0.990 53.884 53.050 -0.260 0.000 0.901 143 N CB 0.104 38.472 38.487 -0.198 0.000 0.976 143 N HN 0.595 nan 8.380 nan 0.000 0.444 144 F N -0.596 119.151 119.950 -0.339 0.000 2.347 144 F HA 0.340 4.861 4.527 -0.011 0.000 0.266 144 F C 1.619 177.337 175.800 -0.137 0.000 0.884 144 F CA -0.211 57.606 58.000 -0.305 0.000 1.123 144 F CB -0.487 38.377 39.000 -0.226 0.000 1.098 144 F HN -0.191 nan 8.300 nan 0.000 0.803 145 L N 1.018 121.999 121.223 -0.402 0.000 2.046 145 L HA -0.137 4.196 4.340 -0.011 0.000 0.208 145 L C 2.765 179.482 176.870 -0.255 0.000 1.077 145 L CA 2.054 56.594 54.840 -0.499 0.000 0.747 145 L CB -0.610 41.335 42.059 -0.189 0.000 0.896 145 L HN 0.459 nan 8.230 nan 0.000 0.432 146 S N -1.615 114.077 115.700 -0.013 0.000 2.383 146 S HA -0.260 4.203 4.470 -0.011 0.000 0.229 146 S C 2.023 176.757 174.600 0.222 0.000 1.030 146 S CA 1.194 59.483 58.200 0.149 0.000 1.002 146 S CB -0.905 62.494 63.200 0.333 0.000 0.829 146 S HN 0.395 nan 8.310 nan 0.000 0.467 147 Y N 2.079 122.360 120.300 -0.032 0.000 2.224 147 Y HA 0.027 4.570 4.550 -0.011 0.000 0.289 147 Y C 2.759 178.702 175.900 0.072 0.000 1.146 147 Y CA 0.088 58.217 58.100 0.049 0.000 1.182 147 Y CB -1.024 37.482 38.460 0.076 0.000 0.983 147 Y HN 0.163 nan 8.280 nan 0.000 0.524 148 V N -1.342 118.537 119.914 -0.059 0.000 2.427 148 V HA -0.224 3.889 4.120 -0.011 0.000 0.248 148 V C 2.253 178.291 176.094 -0.094 0.000 1.051 148 V CA 1.376 63.512 62.300 -0.273 0.000 1.048 148 V CB -0.993 30.334 31.823 -0.825 0.000 0.666 148 V HN 0.195 nan 8.190 nan 0.000 0.456 149 V N 0.137 120.009 119.914 -0.070 0.000 2.307 149 V HA -0.230 3.883 4.120 -0.011 0.000 0.245 149 V C 2.346 178.456 176.094 0.027 0.000 1.045 149 V CA 1.926 64.215 62.300 -0.019 0.000 1.024 149 V CB -0.643 31.174 31.823 -0.011 0.000 0.651 149 V HN 0.436 nan 8.190 nan 0.000 0.449 150 L N -0.136 121.124 121.223 0.062 0.000 2.079 150 L HA -0.201 4.132 4.340 -0.011 0.000 0.210 150 L C 2.582 179.502 176.870 0.083 0.000 1.081 150 L CA 2.025 56.909 54.840 0.073 0.000 0.752 150 L CB -1.170 40.943 42.059 0.090 0.000 0.896 150 L HN 0.327 nan 8.230 nan 0.000 0.433 151 T N -0.846 113.791 114.554 0.138 0.000 2.857 151 T HA -0.093 4.250 4.350 -0.011 0.000 0.266 151 T C 2.034 176.820 174.700 0.143 0.000 1.048 151 T CA 0.991 63.207 62.100 0.193 0.000 1.139 151 T CB -0.038 69.058 68.868 0.381 0.000 0.874 151 T HN 0.044 nan 8.240 nan 0.000 0.455 152 V N 1.656 121.632 119.914 0.104 0.000 2.343 152 V HA -0.134 3.979 4.120 -0.011 0.000 0.247 152 V C 2.815 178.933 176.094 0.041 0.000 1.051 152 V CA 1.727 64.073 62.300 0.076 0.000 1.036 152 V CB -0.982 30.869 31.823 0.046 0.000 0.654 152 V HN 0.511 nan 8.190 nan 0.000 0.451 153 A N -0.511 122.321 122.820 0.021 0.000 2.015 153 A HA 0.061 4.374 4.320 -0.011 0.000 0.219 153 A C 2.246 179.816 177.584 -0.023 0.000 1.163 153 A CA 1.705 53.734 52.037 -0.013 0.000 0.646 153 A CB -0.417 18.563 19.000 -0.034 0.000 0.806 153 A HN 0.559 nan 8.150 nan 0.000 0.448 154 A N -1.129 121.692 122.820 0.002 0.000 2.081 154 A HA 0.279 4.592 4.320 -0.011 0.000 0.214 154 A C 1.863 179.447 177.584 0.000 0.000 1.158 154 A CA 0.865 52.897 52.037 -0.009 0.000 0.724 154 A CB -0.360 18.646 19.000 0.011 0.000 0.826 154 A HN 0.409 nan 8.150 nan 0.000 0.463 155 L N 0.743 121.981 121.223 0.024 0.000 2.013 155 L HA -0.085 4.248 4.340 -0.011 0.000 0.212 155 L C -0.735 176.118 176.870 -0.029 0.000 1.073 155 L CA 2.422 57.270 54.840 0.013 0.000 0.753 155 L CB -1.248 40.838 42.059 0.045 0.000 0.890 155 L HN 0.168 nan 8.230 nan 0.000 0.432 156 P HA -0.177 nan 4.420 nan 0.000 0.215 156 P C 2.048 179.320 177.300 -0.046 0.000 1.157 156 P CA 1.737 64.813 63.100 -0.040 0.000 0.868 156 P CB -0.058 31.620 31.700 -0.036 0.000 0.788 157 M N -1.565 118.007 119.600 -0.047 0.000 2.077 157 M HA -0.122 4.351 4.480 -0.011 0.000 0.261 157 M C 2.162 178.434 176.300 -0.045 0.000 1.070 157 M CA 1.783 57.053 55.300 -0.051 0.000 1.125 157 M CB -1.053 31.509 32.600 -0.063 0.000 1.339 157 M HN -0.116 nan 8.290 nan 0.000 0.409 158 L N -0.059 121.140 121.223 -0.039 0.000 2.127 158 L HA -0.241 4.092 4.340 -0.011 0.000 0.211 158 L C 2.443 179.282 176.870 -0.052 0.000 1.089 158 L CA 1.328 56.148 54.840 -0.034 0.000 0.757 158 L CB -0.639 41.411 42.059 -0.015 0.000 0.899 158 L HN 0.284 nan 8.230 nan 0.000 0.434 159 K N -0.502 119.856 120.400 -0.070 0.000 2.002 159 K HA -0.214 4.100 4.320 -0.011 0.000 0.209 159 K C 2.224 178.788 176.600 -0.059 0.000 1.048 159 K CA 1.328 57.565 56.287 -0.084 0.000 0.930 159 K CB -0.178 32.266 32.500 -0.093 0.000 0.714 159 K HN 0.320 nan 8.250 nan 0.000 0.438 160 Q N 0.292 120.063 119.800 -0.049 0.000 2.077 160 Q HA -0.154 4.180 4.340 -0.011 0.000 0.206 160 Q C 1.878 177.858 176.000 -0.033 0.000 0.989 160 Q CA 2.074 57.853 55.803 -0.040 0.000 0.853 160 Q CB -0.103 28.611 28.738 -0.039 0.000 0.907 160 Q HN 0.335 nan 8.270 nan 0.000 0.418 161 S N -0.358 115.323 115.700 -0.031 0.000 2.614 161 S HA 0.057 4.521 4.470 -0.011 0.000 0.230 161 S C 0.098 174.688 174.600 -0.016 0.000 0.952 161 S CA -0.158 58.029 58.200 -0.021 0.000 0.949 161 S CB 0.017 63.206 63.200 -0.019 0.000 0.786 161 S HN 0.269 nan 8.310 nan 0.000 0.478 162 N N 1.850 120.535 118.700 -0.024 0.000 2.699 162 N HA -0.116 4.617 4.740 -0.011 0.000 0.256 162 N C 0.452 175.956 175.510 -0.011 0.000 0.993 162 N CA 0.933 53.970 53.050 -0.022 0.000 0.759 162 N CB -1.416 37.063 38.487 -0.013 0.000 0.906 162 N HN 0.746 nan 8.380 nan 0.000 0.541 163 G N -1.512 107.280 108.800 -0.013 0.000 2.504 163 G HA2 0.622 4.575 3.960 -0.011 0.000 0.257 163 G HA3 0.622 4.575 3.960 -0.011 0.000 0.257 163 G C -0.346 174.561 174.900 0.013 0.000 1.451 163 G CA -0.163 44.938 45.100 0.001 0.000 1.059 163 G HN 0.243 nan 8.290 nan 0.000 0.550 164 S N -1.157 114.554 115.700 0.018 0.000 2.541 164 S HA 0.532 4.995 4.470 -0.011 0.000 0.280 164 S C -0.861 173.754 174.600 0.024 0.000 1.112 164 S CA -0.292 57.922 58.200 0.023 0.000 0.925 164 S CB 1.692 64.898 63.200 0.009 0.000 1.067 164 S HN 0.438 nan 8.310 nan 0.000 0.479 165 I N 2.203 122.795 120.570 0.036 0.000 2.378 165 I HA 0.481 4.645 4.170 -0.011 0.000 0.291 165 I C -0.938 175.142 176.117 -0.061 0.000 0.992 165 I CA -0.781 60.524 61.300 0.007 0.000 1.154 165 I CB 1.704 39.752 38.000 0.079 0.000 1.315 165 I HN 0.249 nan 8.210 nan 0.000 0.448 166 V N 7.307 127.159 119.914 -0.103 0.000 2.378 166 V HA 0.340 4.454 4.120 -0.011 0.000 0.288 166 V C -0.175 175.809 176.094 -0.183 0.000 1.016 166 V CA -0.656 61.568 62.300 -0.128 0.000 0.840 166 V CB 1.842 33.604 31.823 -0.100 0.000 0.994 166 V HN 0.387 nan 8.190 nan 0.000 0.431 167 V N 5.917 125.703 119.914 -0.214 0.000 2.370 167 V HA 0.402 4.515 4.120 -0.011 0.000 0.279 167 V C 0.036 176.083 176.094 -0.079 0.000 1.029 167 V CA -0.699 61.486 62.300 -0.191 0.000 0.870 167 V CB 1.695 33.295 31.823 -0.372 0.000 0.984 167 V HN 0.580 nan 8.190 nan 0.000 0.451 168 V N 4.368 124.284 119.914 0.003 0.000 2.406 168 V HA 0.506 4.620 4.120 -0.011 0.000 0.272 168 V C 0.474 176.577 176.094 0.015 0.000 1.043 168 V CA 0.384 62.686 62.300 0.004 0.000 0.915 168 V CB 1.025 32.854 31.823 0.011 0.000 0.988 168 V HN 0.974 nan 8.190 nan 0.000 0.466 169 S N 3.709 119.398 115.700 -0.018 0.000 2.921 169 S HA 0.881 5.344 4.470 -0.011 0.000 0.315 169 S C -0.340 174.259 174.600 -0.003 0.000 1.087 169 S CA -0.299 57.874 58.200 -0.045 0.000 0.877 169 S CB 2.114 65.269 63.200 -0.075 0.000 1.340 169 S HN 0.779 nan 8.310 nan 0.000 0.622 170 S N -0.214 115.479 115.700 -0.013 0.000 2.625 170 S HA 0.445 4.909 4.470 -0.011 0.000 0.271 170 S C 0.821 175.432 174.600 0.017 0.000 1.161 170 S CA -0.807 57.419 58.200 0.044 0.000 0.820 170 S CB 0.824 64.115 63.200 0.151 0.000 1.137 170 S HN 0.616 nan 8.310 nan 0.000 0.470 171 L N 1.110 122.345 121.223 0.019 0.000 2.021 171 L HA -0.224 4.109 4.340 -0.011 0.000 0.215 171 L C 2.680 179.570 176.870 0.034 0.000 1.074 171 L CA 2.027 56.867 54.840 -0.000 0.000 0.760 171 L CB -0.705 41.330 42.059 -0.041 0.000 0.889 171 L HN 0.958 nan 8.230 nan 0.000 0.433 172 A N -0.109 122.753 122.820 0.070 0.000 2.186 172 A HA -0.104 4.209 4.320 -0.011 0.000 0.219 172 A C 2.069 179.777 177.584 0.208 0.000 1.159 172 A CA 1.504 53.657 52.037 0.192 0.000 0.680 172 A CB -0.879 18.288 19.000 0.278 0.000 0.787 172 A HN 0.512 nan 8.150 nan 0.000 0.467 173 G N -2.060 106.731 108.800 -0.015 0.000 3.189 173 G HA2 0.210 4.163 3.960 -0.011 0.000 0.225 173 G HA3 0.210 4.163 3.960 -0.011 0.000 0.225 173 G C 1.219 175.638 174.900 -0.802 0.000 1.159 173 G CA 0.201 45.133 45.100 -0.280 0.000 0.763 173 G HN 0.329 nan 8.290 nan 0.000 0.549 174 K N -0.519 119.588 120.400 -0.488 0.000 2.550 174 K HA 0.206 4.519 4.320 -0.011 0.000 0.205 174 K C 0.272 176.807 176.600 -0.109 0.000 1.429 174 K CA 0.361 56.390 56.287 -0.429 0.000 0.997 174 K CB 1.402 33.797 32.500 -0.175 0.000 1.328 174 K HN 0.287 nan 8.250 nan 0.000 0.546 175 V N -1.504 118.490 119.914 0.134 0.000 2.962 175 V HA 0.819 4.932 4.120 -0.011 0.000 0.313 175 V C -0.592 175.728 176.094 0.376 0.000 1.099 175 V CA -1.333 61.126 62.300 0.264 0.000 0.971 175 V CB 1.716 33.623 31.823 0.141 0.000 1.028 175 V HN 0.091 nan 8.190 nan 0.000 0.430 176 A N 2.879 125.857 122.820 0.262 0.000 2.462 176 A HA 0.645 4.959 4.320 -0.011 0.000 0.243 176 A C -0.870 176.840 177.584 0.210 0.000 1.076 176 A CA 0.067 52.205 52.037 0.167 0.000 0.773 176 A CB -0.141 18.886 19.000 0.045 0.000 1.010 176 A HN 1.580 nan 8.150 nan 0.000 0.493 177 Y N 3.304 123.643 120.300 0.066 0.000 2.362 177 Y HA 0.434 4.977 4.550 -0.012 0.000 0.326 177 Y C -2.314 173.615 175.900 0.048 0.000 1.083 177 Y CA -1.700 56.435 58.100 0.059 0.000 1.073 177 Y CB 2.023 40.533 38.460 0.083 0.000 1.211 177 Y HN 0.624 nan 8.280 nan 0.000 0.433 178 P HA 0.158 nan 4.420 nan 0.000 0.270 178 P C 0.026 177.400 177.300 0.122 0.000 1.223 178 P CA 0.278 63.369 63.100 -0.016 0.000 0.785 178 P CB 1.133 32.763 31.700 -0.118 0.000 0.923 179 M N -1.593 118.082 119.600 0.125 0.000 3.007 179 M HA -0.190 4.283 4.480 -0.011 0.000 0.210 179 M C 0.348 176.749 176.300 0.170 0.000 0.585 179 M CA 1.299 56.685 55.300 0.143 0.000 0.804 179 M CB -1.897 30.780 32.600 0.130 0.000 2.870 179 M HN 0.289 nan 8.290 nan 0.000 0.297 180 V N -3.443 116.595 119.914 0.207 0.000 2.792 180 V HA 0.760 4.873 4.120 -0.011 0.000 0.360 180 V C 1.208 177.440 176.094 0.231 0.000 1.306 180 V CA 0.249 62.677 62.300 0.214 0.000 1.245 180 V CB 0.147 32.077 31.823 0.179 0.000 1.382 180 V HN 0.333 nan 8.190 nan 0.000 0.636 181 A N 1.536 124.453 122.820 0.163 0.000 1.883 181 A HA 0.046 4.359 4.320 -0.011 0.000 0.217 181 A C 2.425 180.008 177.584 -0.003 0.000 1.186 181 A CA 2.594 54.658 52.037 0.044 0.000 0.624 181 A CB -0.702 18.273 19.000 -0.041 0.000 0.822 181 A HN 1.287 nan 8.150 nan 0.000 0.444 182 A N -1.487 121.358 122.820 0.042 0.000 1.877 182 A HA -0.120 4.193 4.320 -0.011 0.000 0.216 182 A C 2.179 179.753 177.584 -0.016 0.000 1.186 182 A CA 1.768 53.775 52.037 -0.050 0.000 0.620 182 A CB -0.955 17.966 19.000 -0.130 0.000 0.822 182 A HN 0.784 nan 8.150 nan 0.000 0.443 183 Y N 0.840 121.122 120.300 -0.031 0.000 2.097 183 Y HA -0.228 4.315 4.550 -0.012 0.000 0.282 183 Y C 2.930 178.832 175.900 0.003 0.000 1.152 183 Y CA 2.116 60.211 58.100 -0.009 0.000 1.136 183 Y CB -0.645 37.843 38.460 0.046 0.000 0.975 183 Y HN 0.321 nan 8.280 nan 0.000 0.498 184 S N 0.124 115.899 115.700 0.124 0.000 2.365 184 S HA -0.291 4.173 4.470 -0.011 0.000 0.225 184 S C 2.278 176.898 174.600 0.034 0.000 1.039 184 S CA 1.733 59.996 58.200 0.105 0.000 1.033 184 S CB -1.027 62.275 63.200 0.171 0.000 0.887 184 S HN 0.685 nan 8.310 nan 0.000 0.447 185 A N 1.238 124.010 122.820 -0.081 0.000 1.892 185 A HA -0.118 4.195 4.320 -0.011 0.000 0.218 185 A C 2.517 180.012 177.584 -0.148 0.000 1.188 185 A CA 2.632 54.581 52.037 -0.146 0.000 0.631 185 A CB -1.370 17.518 19.000 -0.188 0.000 0.822 185 A HN 0.893 nan 8.150 nan 0.000 0.447 186 S N -0.612 114.980 115.700 -0.180 0.000 2.383 186 S HA -0.119 4.344 4.470 -0.011 0.000 0.227 186 S C 1.872 176.333 174.600 -0.232 0.000 1.026 186 S CA 1.243 59.313 58.200 -0.217 0.000 0.981 186 S CB -0.220 62.867 63.200 -0.188 0.000 0.818 186 S HN 0.450 nan 8.310 nan 0.000 0.472 187 K N 0.833 121.076 120.400 -0.262 0.000 2.057 187 K HA 0.128 4.442 4.320 -0.011 0.000 0.206 187 K C 1.740 178.276 176.600 -0.108 0.000 1.050 187 K CA 0.946 57.089 56.287 -0.240 0.000 0.935 187 K CB -0.841 31.446 32.500 -0.355 0.000 0.715 187 K HN 0.472 nan 8.250 nan 0.000 0.439 188 F N 1.551 121.390 119.950 -0.186 0.000 2.126 188 F HA -0.236 4.285 4.527 -0.011 0.000 0.299 188 F C 2.443 178.143 175.800 -0.167 0.000 1.096 188 F CA 1.433 59.351 58.000 -0.137 0.000 1.255 188 F CB -0.336 38.586 39.000 -0.129 0.000 0.997 188 F HN 0.043 nan 8.300 nan 0.000 0.479 189 A N 0.010 122.768 122.820 -0.103 0.000 1.933 189 A HA -0.156 4.157 4.320 -0.011 0.000 0.218 189 A C 2.183 179.620 177.584 -0.244 0.000 1.175 189 A CA 1.411 53.208 52.037 -0.401 0.000 0.628 189 A CB -1.067 17.344 19.000 -0.982 0.000 0.814 189 A HN 0.413 nan 8.150 nan 0.000 0.444 190 L N -0.517 120.700 121.223 -0.010 0.000 2.042 190 L HA -0.214 4.120 4.340 -0.011 0.000 0.210 190 L C 2.460 179.547 176.870 0.361 0.000 1.076 190 L CA 1.687 56.746 54.840 0.364 0.000 0.749 190 L CB -0.564 41.617 42.059 0.203 0.000 0.893 190 L HN 0.415 nan 8.230 nan 0.000 0.432 191 D N 0.129 120.600 120.400 0.118 0.000 2.084 191 D HA -0.134 4.499 4.640 -0.011 0.000 0.196 191 D C 2.116 178.468 176.300 0.086 0.000 0.985 191 D CA 1.561 55.600 54.000 0.064 0.000 0.826 191 D CB -0.215 40.529 40.800 -0.092 0.000 0.978 191 D HN 0.181 nan 8.370 nan 0.000 0.456 192 G N -0.400 108.436 108.800 0.060 0.000 2.446 192 G HA2 -0.297 3.656 3.960 -0.011 0.000 0.217 192 G HA3 -0.297 3.656 3.960 -0.011 0.000 0.217 192 G C 1.701 176.640 174.900 0.064 0.000 1.168 192 G CA 0.847 45.976 45.100 0.047 0.000 0.771 192 G HN 0.375 nan 8.290 nan 0.000 0.551 193 F N 0.449 120.398 119.950 -0.002 0.000 2.060 193 F HA 0.082 4.602 4.527 -0.011 0.000 0.295 193 F C 2.359 178.056 175.800 -0.170 0.000 1.120 193 F CA 1.470 59.430 58.000 -0.068 0.000 1.205 193 F CB -0.146 38.867 39.000 0.021 0.000 0.986 193 F HN 0.113 nan 8.300 nan 0.000 0.470 194 F N -0.098 119.962 119.950 0.183 0.000 2.325 194 F HA -0.116 4.404 4.527 -0.011 0.000 0.299 194 F C 2.528 178.256 175.800 -0.119 0.000 1.090 194 F CA 1.267 59.281 58.000 0.023 0.000 1.392 194 F CB -0.747 38.342 39.000 0.149 0.000 1.053 194 F HN -0.119 nan 8.300 nan 0.000 0.521 195 S N -1.080 114.652 115.700 0.054 0.000 2.436 195 S HA -0.106 4.357 4.470 -0.011 0.000 0.228 195 S C 2.183 176.719 174.600 -0.106 0.000 1.014 195 S CA 1.006 59.198 58.200 -0.014 0.000 0.950 195 S CB -0.215 62.986 63.200 0.002 0.000 0.784 195 S HN 0.226 nan 8.310 nan 0.000 0.504 196 S N 2.148 117.741 115.700 -0.179 0.000 2.357 196 S HA 0.004 4.468 4.470 -0.011 0.000 0.221 196 S C 2.007 176.411 174.600 -0.328 0.000 1.031 196 S CA 1.218 59.281 58.200 -0.227 0.000 0.982 196 S CB -0.401 62.649 63.200 -0.250 0.000 0.853 196 S HN 0.724 nan 8.310 nan 0.000 0.458 197 I N 0.562 120.818 120.570 -0.524 0.000 2.315 197 I HA -0.081 4.082 4.170 -0.011 0.000 0.248 197 I C 2.336 178.054 176.117 -0.664 0.000 1.117 197 I CA 1.307 62.202 61.300 -0.674 0.000 1.404 197 I CB -0.416 37.038 38.000 -0.911 0.000 1.071 197 I HN 0.091 nan 8.210 nan 0.000 0.419 198 R N 1.817 122.080 120.500 -0.394 0.000 2.133 198 R HA -0.234 4.100 4.340 -0.011 0.000 0.245 198 R C 2.244 178.472 176.300 -0.120 0.000 1.137 198 R CA 2.380 58.368 56.100 -0.187 0.000 0.947 198 R CB -0.243 30.021 30.300 -0.060 0.000 0.865 198 R HN 0.472 nan 8.270 nan 0.000 0.437 199 K N -0.127 120.196 120.400 -0.129 0.000 2.217 199 K HA -0.111 4.202 4.320 -0.011 0.000 0.202 199 K C 1.994 178.569 176.600 -0.041 0.000 1.051 199 K CA 1.236 57.478 56.287 -0.075 0.000 0.952 199 K CB 0.022 32.478 32.500 -0.073 0.000 0.736 199 K HN 0.410 nan 8.250 nan 0.000 0.453 200 E N -0.053 120.084 120.200 -0.105 0.000 2.072 200 E HA -0.157 4.186 4.350 -0.011 0.000 0.191 200 E C 1.745 178.413 176.600 0.114 0.000 0.985 200 E CA 0.984 57.361 56.400 -0.037 0.000 0.801 200 E CB -0.020 29.610 29.700 -0.117 0.000 0.750 200 E HN 0.261 nan 8.360 nan 0.000 0.452 201 Y N 1.052 121.341 120.300 -0.017 0.000 2.181 201 Y HA -0.152 4.391 4.550 -0.011 0.000 0.288 201 Y C 2.624 178.527 175.900 0.006 0.000 1.146 201 Y CA 0.714 58.813 58.100 -0.003 0.000 1.164 201 Y CB -0.845 37.617 38.460 0.004 0.000 0.982 201 Y HN -0.033 nan 8.280 nan 0.000 0.515 202 S N -0.006 115.790 115.700 0.161 0.000 2.348 202 S HA -0.166 4.297 4.470 -0.011 0.000 0.221 202 S C 2.325 176.988 174.600 0.105 0.000 1.033 202 S CA 1.737 59.995 58.200 0.098 0.000 1.010 202 S CB -1.032 62.191 63.200 0.040 0.000 0.891 202 S HN 0.424 nan 8.310 nan 0.000 0.442 203 V N 1.491 121.474 119.914 0.116 0.000 2.759 203 V HA 0.007 4.120 4.120 -0.011 0.000 0.256 203 V C 1.754 177.896 176.094 0.079 0.000 1.080 203 V CA 1.811 64.181 62.300 0.118 0.000 1.101 203 V CB -0.766 31.131 31.823 0.124 0.000 0.698 203 V HN 0.565 nan 8.190 nan 0.000 0.477 204 S N -0.579 115.172 115.700 0.086 0.000 2.539 204 S HA 0.277 4.740 4.470 -0.011 0.000 0.221 204 S C 0.804 175.433 174.600 0.048 0.000 0.987 204 S CA -0.162 58.078 58.200 0.065 0.000 0.929 204 S CB -0.421 62.825 63.200 0.077 0.000 0.832 204 S HN 0.701 nan 8.310 nan 0.000 0.492 205 R N 0.201 120.734 120.500 0.056 0.000 3.127 205 R HA -0.095 4.238 4.340 -0.011 0.000 0.247 205 R C -1.245 175.054 176.300 -0.003 0.000 0.896 205 R CA 0.354 56.474 56.100 0.032 0.000 0.624 205 R CB -2.385 27.930 30.300 0.024 0.000 1.154 205 R HN 0.351 nan 8.270 nan 0.000 0.474 206 V N 2.140 122.041 119.914 -0.021 0.000 2.370 206 V HA 0.145 4.258 4.120 -0.011 0.000 0.283 206 V C 0.751 176.775 176.094 -0.117 0.000 1.023 206 V CA -0.636 61.581 62.300 -0.140 0.000 0.857 206 V CB 1.727 33.328 31.823 -0.369 0.000 0.985 206 V HN 0.392 nan 8.190 nan 0.000 0.443 207 N N 4.296 122.936 118.700 -0.100 0.000 2.994 207 N HA 0.174 4.907 4.740 -0.011 0.000 0.306 207 N C -0.669 174.809 175.510 -0.052 0.000 1.348 207 N CA 0.112 53.133 53.050 -0.048 0.000 1.109 207 N CB 1.189 39.659 38.487 -0.029 0.000 1.415 207 N HN 0.355 nan 8.380 nan 0.000 0.529 208 V N 0.794 120.665 119.914 -0.073 0.000 2.487 208 V HA 0.291 4.404 4.120 -0.011 0.000 0.298 208 V C 0.367 176.515 176.094 0.090 0.000 1.028 208 V CA -0.883 61.399 62.300 -0.029 0.000 0.860 208 V CB 1.809 33.559 31.823 -0.123 0.000 0.991 208 V HN 0.329 nan 8.190 nan 0.000 0.427 209 S N 5.575 121.324 115.700 0.081 0.000 2.616 209 S HA 0.809 5.273 4.470 -0.011 0.000 0.277 209 S C -0.641 174.024 174.600 0.108 0.000 1.234 209 S CA -0.624 57.631 58.200 0.091 0.000 1.028 209 S CB 1.359 64.585 63.200 0.044 0.000 0.988 209 S HN 0.511 nan 8.310 nan 0.000 0.522 210 I N 1.559 122.184 120.570 0.092 0.000 2.478 210 I HA 0.302 4.466 4.170 -0.011 0.000 0.287 210 I C -0.666 175.453 176.117 0.003 0.000 1.042 210 I CA -0.443 60.898 61.300 0.067 0.000 1.067 210 I CB 2.359 40.436 38.000 0.129 0.000 1.233 210 I HN 0.605 nan 8.210 nan 0.000 0.431 211 T N 6.993 121.521 114.554 -0.043 0.000 2.809 211 T HA 0.429 4.773 4.350 -0.011 0.000 0.296 211 T C -0.528 174.107 174.700 -0.108 0.000 1.015 211 T CA -0.319 61.733 62.100 -0.081 0.000 0.954 211 T CB 1.060 69.872 68.868 -0.093 0.000 0.950 211 T HN 0.227 nan 8.240 nan 0.000 0.450 212 L N 4.465 125.626 121.223 -0.103 0.000 2.257 212 L HA 0.468 4.801 4.340 -0.011 0.000 0.290 212 L C -0.535 176.256 176.870 -0.132 0.000 1.044 212 L CA -0.320 54.459 54.840 -0.102 0.000 0.810 212 L CB 0.122 42.146 42.059 -0.058 0.000 1.193 212 L HN 0.719 nan 8.230 nan 0.000 0.425 213 C N 4.915 124.149 119.300 -0.111 0.000 2.265 213 C HA 0.443 4.896 4.460 -0.011 0.000 0.332 213 C C 0.258 175.221 174.990 -0.045 0.000 1.248 213 C CA -1.116 57.840 59.018 -0.104 0.000 1.727 213 C CB 0.137 27.823 27.740 -0.090 0.000 2.348 213 C HN 0.508 nan 8.230 nan 0.000 0.519 214 V N 6.280 126.189 119.914 -0.009 0.000 2.334 214 V HA 0.285 4.398 4.120 -0.011 0.000 0.267 214 V C 0.123 176.289 176.094 0.119 0.000 1.040 214 V CA 0.040 62.390 62.300 0.083 0.000 0.866 214 V CB 0.283 32.234 31.823 0.213 0.000 1.019 214 V HN 0.686 nan 8.190 nan 0.000 0.468 215 L N 4.472 125.750 121.223 0.091 0.000 2.295 215 L HA 0.674 5.007 4.340 -0.011 0.000 0.285 215 L C 1.142 178.056 176.870 0.073 0.000 1.035 215 L CA -0.288 54.623 54.840 0.118 0.000 0.806 215 L CB 1.342 43.470 42.059 0.116 0.000 1.214 215 L HN 0.676 nan 8.230 nan 0.000 0.426 216 G N 1.885 110.717 108.800 0.053 0.000 2.553 216 G HA2 0.297 4.250 3.960 -0.011 0.000 0.278 216 G HA3 0.297 4.250 3.960 -0.011 0.000 0.278 216 G C -0.503 174.397 174.900 0.000 0.000 1.349 216 G CA -0.705 44.389 45.100 -0.010 0.000 1.037 216 G HN 0.492 nan 8.290 nan 0.000 0.508 217 L N 0.105 121.306 121.223 -0.036 0.000 2.513 217 L HA 0.292 4.625 4.340 -0.011 0.000 0.272 217 L C -0.431 176.446 176.870 0.012 0.000 1.187 217 L CA 0.102 54.926 54.840 -0.027 0.000 0.895 217 L CB 0.113 42.146 42.059 -0.044 0.000 1.147 217 L HN 0.154 nan 8.230 nan 0.000 0.483 218 I N 4.228 124.817 120.570 0.032 0.000 2.569 218 I HA 0.237 4.400 4.170 -0.011 0.000 0.296 218 I C 0.004 176.144 176.117 0.038 0.000 1.028 218 I CA -0.699 60.640 61.300 0.066 0.000 1.082 218 I CB 1.563 39.617 38.000 0.090 0.000 1.264 218 I HN 0.658 nan 8.210 nan 0.000 0.429 219 D N 2.172 122.599 120.400 0.044 0.000 2.841 219 D HA -0.021 4.613 4.640 -0.011 0.000 0.244 219 D C 0.353 176.668 176.300 0.025 0.000 1.228 219 D CA -0.101 53.917 54.000 0.030 0.000 0.872 219 D CB -0.489 40.330 40.800 0.033 0.000 1.082 219 D HN 0.264 nan 8.370 nan 0.000 0.457 220 T N 0.366 114.932 114.554 0.020 0.000 2.918 220 T HA -0.007 4.337 4.350 -0.011 0.000 0.302 220 T C 1.299 176.004 174.700 0.008 0.000 1.045 220 T CA -0.258 61.850 62.100 0.013 0.000 1.114 220 T CB 1.178 70.053 68.868 0.012 0.000 0.965 220 T HN 0.164 nan 8.240 nan 0.000 0.540 221 E N 1.470 121.674 120.200 0.006 0.000 2.110 221 E HA -0.124 4.220 4.350 -0.011 0.000 0.193 221 E C 2.030 178.630 176.600 0.001 0.000 0.988 221 E CA 1.361 57.764 56.400 0.004 0.000 0.804 221 E CB 0.023 29.725 29.700 0.004 0.000 0.745 221 E HN 0.630 nan 8.360 nan 0.000 0.458 222 T N 0.712 115.266 114.554 -0.000 0.000 2.812 222 T HA -0.046 4.297 4.350 -0.011 0.000 0.264 222 T C 2.027 176.719 174.700 -0.014 0.000 1.042 222 T CA 1.043 63.141 62.100 -0.004 0.000 1.140 222 T CB -0.110 68.759 68.868 0.002 0.000 0.870 222 T HN 0.206 nan 8.240 nan 0.000 0.445 223 A N 1.879 124.689 122.820 -0.016 0.000 1.898 223 A HA -0.006 4.307 4.320 -0.011 0.000 0.216 223 A C 2.307 179.878 177.584 -0.022 0.000 1.181 223 A CA 1.173 53.191 52.037 -0.031 0.000 0.620 223 A CB -0.536 18.447 19.000 -0.029 0.000 0.819 223 A HN 0.276 nan 8.150 nan 0.000 0.442 224 M N -0.306 119.290 119.600 -0.008 0.000 2.132 224 M HA -0.090 4.383 4.480 -0.011 0.000 0.263 224 M C 2.102 178.402 176.300 0.000 0.000 1.065 224 M CA 1.780 57.080 55.300 0.000 0.000 1.122 224 M CB -1.093 31.511 32.600 0.007 0.000 1.365 224 M HN 0.539 nan 8.290 nan 0.000 0.411 225 K N 0.229 120.628 120.400 -0.002 0.000 2.097 225 K HA -0.051 4.262 4.320 -0.011 0.000 0.205 225 K C 1.934 178.530 176.600 -0.007 0.000 1.050 225 K CA 1.309 57.595 56.287 -0.002 0.000 0.938 225 K CB 0.072 32.571 32.500 -0.002 0.000 0.718 225 K HN 0.216 nan 8.250 nan 0.000 0.442 226 A N 0.732 123.543 122.820 -0.016 0.000 1.930 226 A HA -0.081 4.233 4.320 -0.011 0.000 0.217 226 A C 1.923 179.496 177.584 -0.017 0.000 1.175 226 A CA 1.636 53.659 52.037 -0.024 0.000 0.627 226 A CB -0.248 18.726 19.000 -0.045 0.000 0.815 226 A HN 0.292 nan 8.150 nan 0.000 0.443 227 V N -1.891 118.015 119.914 -0.013 0.000 3.578 227 V HA 0.243 4.356 4.120 -0.011 0.000 0.290 227 V C 0.809 176.916 176.094 0.021 0.000 1.376 227 V CA 0.408 62.710 62.300 0.003 0.000 1.083 227 V CB -0.864 30.956 31.823 -0.007 0.000 0.911 227 V HN 0.534 nan 8.190 nan 0.000 0.433 228 S N 1.246 116.956 115.700 0.016 0.000 2.549 228 S HA 0.490 4.953 4.470 -0.011 0.000 0.283 228 S C 1.421 176.034 174.600 0.022 0.000 1.320 228 S CA 0.889 59.105 58.200 0.026 0.000 1.058 228 S CB 0.361 63.573 63.200 0.020 0.000 0.882 228 S HN 2.214 nan 8.310 nan 0.000 0.498 229 G N 3.213 112.030 108.800 0.029 0.000 2.184 229 G HA2 -0.243 3.711 3.960 -0.011 0.000 0.264 229 G HA3 -0.243 3.711 3.960 -0.011 0.000 0.264 229 G C 0.450 175.345 174.900 -0.008 0.000 0.975 229 G CA 0.611 45.713 45.100 0.003 0.000 0.642 229 G HN 0.797 nan 8.290 nan 0.000 0.536 230 I N -0.419 120.162 120.570 0.018 0.000 3.518 230 I HA 0.254 4.418 4.170 -0.011 0.000 0.260 230 I C 1.304 177.456 176.117 0.058 0.000 1.148 230 I CA 0.595 61.910 61.300 0.024 0.000 1.440 230 I CB 0.364 38.382 38.000 0.031 0.000 1.485 230 I HN 0.246 nan 8.210 nan 0.000 0.456 231 V N -0.454 119.514 119.914 0.090 0.000 2.406 231 V HA 0.323 4.437 4.120 -0.011 0.000 0.272 231 V C -0.227 175.966 176.094 0.165 0.000 1.043 231 V CA -0.258 62.123 62.300 0.134 0.000 0.915 231 V CB 0.444 32.354 31.823 0.145 0.000 0.988 231 V HN 0.301 nan 8.190 nan 0.000 0.466 232 H N 7.012 126.103 119.070 0.035 0.000 2.788 232 H HA 0.551 5.101 4.556 -0.010 0.000 0.254 232 H C -0.528 174.809 175.328 0.015 0.000 1.541 232 H CA -0.380 55.679 56.048 0.019 0.000 1.295 232 H CB 0.306 30.076 29.762 0.013 0.000 1.592 232 H HN 0.683 nan 8.280 nan 0.000 0.545 233 M N 2.263 121.876 119.600 0.021 0.000 2.484 233 M HA 0.090 4.563 4.480 -0.011 0.000 0.289 233 M C -0.791 175.481 176.300 -0.047 0.000 1.206 233 M CA -1.078 54.207 55.300 -0.025 0.000 0.892 233 M CB 2.979 35.581 32.600 0.004 0.000 1.712 233 M HN 0.343 nan 8.290 nan 0.000 0.462 234 Q N 1.892 121.656 119.800 -0.061 0.000 2.297 234 Q HA 0.534 4.867 4.340 -0.011 0.000 0.267 234 Q C -0.915 175.063 176.000 -0.037 0.000 1.006 234 Q CA 0.116 55.889 55.803 -0.050 0.000 0.896 234 Q CB 1.082 29.789 28.738 -0.052 0.000 1.186 234 Q HN 0.653 nan 8.270 nan 0.000 0.392 235 A N 3.657 126.465 122.820 -0.020 0.000 2.289 235 A HA 0.723 5.036 4.320 -0.011 0.000 0.298 235 A C -0.238 177.349 177.584 0.004 0.000 1.208 235 A CA -0.057 51.976 52.037 -0.006 0.000 0.845 235 A CB 0.476 19.480 19.000 0.007 0.000 1.125 235 A HN 0.928 nan 8.150 nan 0.000 0.517 236 A N 4.074 126.901 122.820 0.012 0.000 2.313 236 A HA 0.704 5.018 4.320 -0.011 0.000 0.261 236 A C -2.387 175.268 177.584 0.118 0.000 1.090 236 A CA -1.382 50.686 52.037 0.051 0.000 0.807 236 A CB -0.165 18.848 19.000 0.022 0.000 1.055 236 A HN 0.639 nan 8.150 nan 0.000 0.492 237 P HA 0.282 nan 4.420 nan 0.000 0.288 237 P C -0.163 177.208 177.300 0.118 0.000 1.267 237 P CA -0.484 62.689 63.100 0.122 0.000 0.815 237 P CB 1.196 32.961 31.700 0.110 0.000 0.989 238 K N 1.211 121.655 120.400 0.075 0.000 2.059 238 K HA -0.259 4.055 4.320 -0.011 0.000 0.212 238 K C 1.873 178.498 176.600 0.041 0.000 1.050 238 K CA 2.007 58.322 56.287 0.046 0.000 0.927 238 K CB -0.296 32.226 32.500 0.036 0.000 0.714 238 K HN 0.481 nan 8.250 nan 0.000 0.447 239 E N 1.311 121.562 120.200 0.085 0.000 2.021 239 E HA -0.251 4.093 4.350 -0.011 0.000 0.200 239 E C 2.017 178.671 176.600 0.089 0.000 1.015 239 E CA 1.811 58.310 56.400 0.166 0.000 0.824 239 E CB -0.046 29.746 29.700 0.154 0.000 0.762 239 E HN 0.298 nan 8.360 nan 0.000 0.454 240 E N -0.681 119.527 120.200 0.014 0.000 2.150 240 E HA -0.188 4.155 4.350 -0.011 0.000 0.193 240 E C 2.139 178.479 176.600 -0.432 0.000 0.985 240 E CA 0.923 57.257 56.400 -0.110 0.000 0.814 240 E CB -0.198 29.534 29.700 0.053 0.000 0.752 240 E HN 0.442 nan 8.360 nan 0.000 0.466 241 C N 0.317 119.305 119.300 -0.519 0.000 2.413 241 C HA -0.119 4.335 4.460 -0.011 0.000 0.277 241 C C 2.892 177.583 174.990 -0.499 0.000 1.228 241 C CA 1.471 59.998 59.018 -0.818 0.000 1.731 241 C CB -1.118 26.395 27.740 -0.378 0.000 2.042 241 C HN 0.591 nan 8.230 nan 0.000 0.468 242 A N -0.095 122.540 122.820 -0.308 0.000 1.892 242 A HA -0.152 4.162 4.320 -0.011 0.000 0.218 242 A C 2.084 179.427 177.584 -0.401 0.000 1.188 242 A CA 2.034 53.917 52.037 -0.256 0.000 0.631 242 A CB -0.849 18.102 19.000 -0.082 0.000 0.822 242 A HN 0.590 nan 8.150 nan 0.000 0.447 243 L N -0.187 120.674 121.223 -0.603 0.000 2.027 243 L HA -0.099 4.235 4.340 -0.011 0.000 0.206 243 L C 2.299 178.908 176.870 -0.436 0.000 1.074 243 L CA 2.059 56.536 54.840 -0.605 0.000 0.745 243 L CB -0.931 40.770 42.059 -0.596 0.000 0.898 243 L HN 0.379 nan 8.230 nan 0.000 0.433 244 E N -0.269 119.682 120.200 -0.415 0.000 2.118 244 E HA -0.219 4.125 4.350 -0.011 0.000 0.195 244 E C 2.333 178.738 176.600 -0.326 0.000 0.992 244 E CA 1.459 57.646 56.400 -0.354 0.000 0.804 244 E CB -0.242 29.243 29.700 -0.358 0.000 0.741 244 E HN 0.539 nan 8.360 nan 0.000 0.458 245 I N 0.718 121.094 120.570 -0.323 0.000 2.127 245 I HA -0.310 3.853 4.170 -0.011 0.000 0.241 245 I C 2.472 178.445 176.117 -0.239 0.000 1.075 245 I CA 1.128 62.282 61.300 -0.242 0.000 1.334 245 I CB -0.309 37.571 38.000 -0.200 0.000 1.040 245 I HN 0.041 nan 8.210 nan 0.000 0.405 246 I N 0.563 120.976 120.570 -0.263 0.000 2.163 246 I HA -0.317 3.846 4.170 -0.011 0.000 0.243 246 I C 2.519 178.415 176.117 -0.369 0.000 1.085 246 I CA 1.580 62.737 61.300 -0.239 0.000 1.347 246 I CB -0.370 37.520 38.000 -0.183 0.000 1.044 246 I HN 0.154 nan 8.210 nan 0.000 0.408 247 K N 0.531 120.566 120.400 -0.608 0.000 2.032 247 K HA -0.138 4.176 4.320 -0.011 0.000 0.209 247 K C 2.242 178.564 176.600 -0.464 0.000 1.048 247 K CA 1.595 57.317 56.287 -0.942 0.000 0.927 247 K CB -0.772 31.170 32.500 -0.931 0.000 0.712 247 K HN 0.461 nan 8.250 nan 0.000 0.441 248 G N 1.112 109.723 108.800 -0.315 0.000 2.476 248 G HA2 -0.277 3.677 3.960 -0.011 0.000 0.218 248 G HA3 -0.277 3.677 3.960 -0.011 0.000 0.218 248 G C 1.598 176.408 174.900 -0.150 0.000 1.164 248 G CA 1.240 46.219 45.100 -0.202 0.000 0.768 248 G HN 0.448 nan 8.290 nan 0.000 0.560 249 G N 0.750 109.462 108.800 -0.148 0.000 2.403 249 G HA2 0.150 4.103 3.960 -0.011 0.000 0.216 249 G HA3 0.150 4.103 3.960 -0.011 0.000 0.216 249 G C 2.044 176.915 174.900 -0.049 0.000 1.154 249 G CA 1.358 46.404 45.100 -0.089 0.000 0.784 249 G HN 0.651 nan 8.290 nan 0.000 0.538 250 A N 0.799 123.585 122.820 -0.057 0.000 1.883 250 A HA 0.072 4.385 4.320 -0.011 0.000 0.217 250 A C 2.256 179.876 177.584 0.059 0.000 1.186 250 A CA 1.124 53.190 52.037 0.048 0.000 0.624 250 A CB -0.415 18.688 19.000 0.172 0.000 0.822 250 A HN 0.342 nan 8.150 nan 0.000 0.444 251 L N -1.881 119.346 121.223 0.007 0.000 2.599 251 L HA 0.065 4.398 4.340 -0.011 0.000 0.230 251 L C 0.643 177.515 176.870 0.004 0.000 1.141 251 L CA 0.203 55.058 54.840 0.024 0.000 0.877 251 L CB -0.214 41.846 42.059 0.003 0.000 1.009 251 L HN 0.412 nan 8.230 nan 0.000 0.447 252 R N 0.071 120.566 120.500 -0.010 0.000 3.651 252 R HA -0.183 4.150 4.340 -0.011 0.000 0.292 252 R C -0.075 176.213 176.300 -0.018 0.000 1.161 252 R CA 0.339 56.435 56.100 -0.007 0.000 0.787 252 R CB -1.899 28.408 30.300 0.012 0.000 1.249 252 R HN 0.508 nan 8.270 nan 0.000 0.476 253 Q N 0.351 120.124 119.800 -0.044 0.000 2.373 253 Q HA 0.055 4.388 4.340 -0.011 0.000 0.255 253 Q C 0.981 176.940 176.000 -0.067 0.000 0.980 253 Q CA -0.115 55.653 55.803 -0.058 0.000 0.882 253 Q CB 0.789 29.473 28.738 -0.089 0.000 1.249 253 Q HN 0.239 nan 8.270 nan 0.000 0.438 254 E N 1.281 121.444 120.200 -0.060 0.000 2.047 254 E HA -0.121 4.222 4.350 -0.011 0.000 0.191 254 E C -0.220 176.321 176.600 -0.099 0.000 0.987 254 E CA 1.056 57.423 56.400 -0.055 0.000 0.799 254 E CB 0.391 30.073 29.700 -0.031 0.000 0.752 254 E HN 0.515 nan 8.360 nan 0.000 0.449 255 E N -0.216 119.880 120.200 -0.173 0.000 2.393 255 E HA 0.446 4.789 4.350 -0.011 0.000 0.273 255 E C -1.361 174.932 176.600 -0.511 0.000 0.918 255 E CA -0.582 55.623 56.400 -0.325 0.000 0.773 255 E CB 3.123 32.618 29.700 -0.341 0.000 1.275 255 E HN -0.187 nan 8.360 nan 0.000 0.451 256 V N 2.403 121.973 119.914 -0.573 0.000 2.524 256 V HA 0.292 4.406 4.120 -0.011 0.000 0.297 256 V C -1.434 174.388 176.094 -0.453 0.000 1.035 256 V CA -0.846 61.171 62.300 -0.471 0.000 0.867 256 V CB 0.576 32.256 31.823 -0.239 0.000 1.004 256 V HN 0.549 nan 8.190 nan 0.000 0.426 257 Y N 4.033 124.353 120.300 0.032 0.000 2.334 257 Y HA 0.709 5.252 4.550 -0.012 0.000 0.328 257 Y C -0.478 175.498 175.900 0.128 0.000 1.130 257 Y CA -0.787 57.343 58.100 0.051 0.000 1.163 257 Y CB 1.402 39.875 38.460 0.022 0.000 1.207 257 Y HN 0.653 nan 8.280 nan 0.000 0.471 258 Y N 2.175 122.541 120.300 0.109 0.000 2.348 258 Y HA 0.421 4.965 4.550 -0.011 0.000 0.321 258 Y C -1.840 174.082 175.900 0.038 0.000 1.163 258 Y CA -0.907 57.223 58.100 0.049 0.000 1.070 258 Y CB 1.417 39.878 38.460 0.000 0.000 1.250 258 Y HN 0.783 nan 8.280 nan 0.000 0.425 259 D N 1.615 121.735 120.400 -0.465 0.000 2.623 259 D HA 0.323 4.956 4.640 -0.011 0.000 0.241 259 D C 0.144 176.197 176.300 -0.412 0.000 1.241 259 D CA -0.199 53.602 54.000 -0.331 0.000 0.788 259 D CB 2.327 43.041 40.800 -0.142 0.000 1.413 259 D HN 0.391 nan 8.370 nan 0.000 0.429 260 S N -0.187 115.355 115.700 -0.263 0.000 2.380 260 S HA -0.120 4.343 4.470 -0.011 0.000 0.229 260 S C 1.020 175.548 174.600 -0.120 0.000 1.043 260 S CA 0.976 59.070 58.200 -0.176 0.000 1.038 260 S CB -0.222 62.918 63.200 -0.100 0.000 0.872 260 S HN 0.400 nan 8.310 nan 0.000 0.456 261 S N 1.020 116.662 115.700 -0.097 0.000 2.430 261 S HA 0.280 4.744 4.470 -0.011 0.000 0.282 261 S C 1.061 175.677 174.600 0.026 0.000 1.186 261 S CA -0.588 57.600 58.200 -0.020 0.000 1.060 261 S CB 0.080 63.239 63.200 -0.067 0.000 0.966 261 S HN 0.187 nan 8.310 nan 0.000 0.501 262 L N 5.690 126.952 121.223 0.066 0.000 1.989 262 L HA -0.029 4.305 4.340 -0.011 0.000 0.211 262 L C 1.982 178.954 176.870 0.171 0.000 1.071 262 L CA 1.573 56.460 54.840 0.079 0.000 0.749 262 L CB -1.323 40.771 42.059 0.059 0.000 0.890 262 L HN 0.807 nan 8.230 nan 0.000 0.431 263 W N 1.221 122.497 121.300 -0.040 0.000 2.215 263 W HA -0.468 4.192 4.660 -0.000 0.000 0.329 263 W C 2.609 179.100 176.519 -0.048 0.000 1.314 263 W CA 2.621 59.943 57.345 -0.038 0.000 1.141 263 W CB -0.602 28.837 29.460 -0.034 0.000 1.002 263 W HN 0.137 nan 8.180 nan 0.000 0.515 264 T N -0.138 114.644 114.554 0.381 0.000 2.616 264 T HA -0.491 3.853 4.350 -0.011 0.000 0.261 264 T C 1.511 176.251 174.700 0.068 0.000 1.105 264 T CA 3.273 65.372 62.100 -0.002 0.000 1.159 264 T CB -1.530 67.227 68.868 -0.186 0.000 0.856 264 T HN 0.572 nan 8.240 nan 0.000 0.449 265 T N 0.752 115.325 114.554 0.033 0.000 3.052 265 T HA -0.018 4.325 4.350 -0.011 0.000 0.270 265 T C 1.720 176.354 174.700 -0.110 0.000 1.147 265 T CA 0.867 62.925 62.100 -0.070 0.000 1.089 265 T CB -0.568 68.310 68.868 0.016 0.000 0.875 265 T HN 0.369 nan 8.240 nan 0.000 0.541 266 L N -0.464 120.765 121.223 0.010 0.000 2.418 266 L HA 0.329 4.662 4.340 -0.011 0.000 0.218 266 L C 2.378 179.236 176.870 -0.021 0.000 1.125 266 L CA 0.444 55.283 54.840 -0.002 0.000 0.835 266 L CB -0.109 41.972 42.059 0.037 0.000 0.953 266 L HN 0.289 nan 8.230 nan 0.000 0.454 267 L N -0.853 120.372 121.223 0.003 0.000 2.375 267 L HA -0.035 4.298 4.340 -0.011 0.000 0.215 267 L C 2.196 179.003 176.870 -0.105 0.000 1.108 267 L CA 0.095 54.932 54.840 -0.005 0.000 0.830 267 L CB -0.039 42.062 42.059 0.071 0.000 0.959 267 L HN 0.207 nan 8.230 nan 0.000 0.457 268 I N 0.156 120.580 120.570 -0.243 0.000 2.315 268 I HA -0.154 4.009 4.170 -0.011 0.000 0.248 268 I C 1.034 176.987 176.117 -0.274 0.000 1.117 268 I CA 0.689 61.790 61.300 -0.331 0.000 1.404 268 I CB -0.826 36.802 38.000 -0.620 0.000 1.071 268 I HN 0.162 nan 8.210 nan 0.000 0.419 269 R N 2.107 122.431 120.500 -0.294 0.000 2.538 269 R HA -0.031 4.303 4.340 -0.011 0.000 0.282 269 R C 0.367 176.642 176.300 -0.041 0.000 1.009 269 R CA 0.340 56.385 56.100 -0.092 0.000 1.063 269 R CB -0.406 29.873 30.300 -0.035 0.000 0.945 269 R HN 0.290 nan 8.270 nan 0.000 0.414 270 N N 3.780 122.477 118.700 -0.005 0.000 2.626 270 N HA 0.232 4.965 4.740 -0.011 0.000 0.249 270 N C -2.023 173.493 175.510 0.010 0.000 1.021 270 N CA -1.893 51.157 53.050 0.000 0.000 0.886 270 N CB 1.186 39.675 38.487 0.003 0.000 1.149 270 N HN 0.241 nan 8.380 nan 0.000 0.517 271 P HA -0.055 nan 4.420 nan 0.000 0.217 271 P C 1.041 178.345 177.300 0.006 0.000 1.150 271 P CA 0.881 63.981 63.100 0.001 0.000 0.832 271 P CB 0.354 32.050 31.700 -0.006 0.000 0.787 272 S N -0.586 115.121 115.700 0.010 0.000 2.399 272 S HA -0.177 4.287 4.470 -0.011 0.000 0.231 272 S C 2.026 176.642 174.600 0.027 0.000 1.022 272 S CA 1.126 59.336 58.200 0.018 0.000 0.983 272 S CB -0.577 62.634 63.200 0.018 0.000 0.803 272 S HN 0.158 nan 8.310 nan 0.000 0.480 273 R N 1.521 122.037 120.500 0.026 0.000 2.062 273 R HA -0.056 4.277 4.340 -0.011 0.000 0.231 273 R C 2.079 178.404 176.300 0.041 0.000 1.136 273 R CA 1.446 57.565 56.100 0.032 0.000 0.948 273 R CB -0.170 30.145 30.300 0.025 0.000 0.845 273 R HN 0.252 nan 8.270 nan 0.000 0.430 274 K N 0.266 120.687 120.400 0.035 0.000 2.044 274 K HA -0.193 4.120 4.320 -0.011 0.000 0.210 274 K C 2.161 178.806 176.600 0.074 0.000 1.049 274 K CA 2.063 58.376 56.287 0.043 0.000 0.927 274 K CB -0.357 32.153 32.500 0.016 0.000 0.713 274 K HN 0.264 nan 8.250 nan 0.000 0.443 275 I N 1.169 121.769 120.570 0.049 0.000 2.179 275 I HA -0.290 3.873 4.170 -0.011 0.000 0.242 275 I C 2.311 178.509 176.117 0.134 0.000 1.088 275 I CA 1.246 62.587 61.300 0.067 0.000 1.357 275 I CB -0.218 37.798 38.000 0.027 0.000 1.051 275 I HN 0.099 nan 8.210 nan 0.000 0.409 276 L N 0.068 121.348 121.223 0.096 0.000 2.093 276 L HA -0.186 4.147 4.340 -0.011 0.000 0.208 276 L C 2.413 179.349 176.870 0.109 0.000 1.085 276 L CA 1.318 56.213 54.840 0.092 0.000 0.755 276 L CB -0.472 41.623 42.059 0.060 0.000 0.904 276 L HN 0.237 nan 8.230 nan 0.000 0.435 277 E N -0.530 119.736 120.200 0.111 0.000 2.204 277 E HA -0.229 4.114 4.350 -0.011 0.000 0.195 277 E C 1.631 178.324 176.600 0.155 0.000 0.990 277 E CA 0.862 57.322 56.400 0.100 0.000 0.821 277 E CB -0.052 29.687 29.700 0.065 0.000 0.750 277 E HN 0.325 nan 8.360 nan 0.000 0.477 278 F N 1.764 121.746 119.950 0.054 0.000 2.773 278 F HA -0.035 4.487 4.527 -0.009 0.000 0.299 278 F C 1.281 177.152 175.800 0.118 0.000 1.204 278 F CA 0.244 58.307 58.000 0.105 0.000 1.454 278 F CB 0.193 39.235 39.000 0.070 0.000 1.117 278 F HN 0.017 nan 8.300 nan 0.000 0.590 279 L N 0.156 121.459 121.223 0.133 0.000 2.855 279 L HA 0.029 4.362 4.340 -0.011 0.000 0.245 279 L C -0.365 176.516 176.870 0.018 0.000 1.276 279 L CA 0.107 54.975 54.840 0.047 0.000 1.118 279 L CB -2.377 39.710 42.059 0.048 0.000 1.444 279 L HN 0.141 nan 8.230 nan 0.000 0.440 280 Y N 2.239 122.422 120.300 -0.195 0.000 2.643 280 Y HA 0.430 4.974 4.550 -0.011 0.000 0.353 280 Y C 0.457 176.195 175.900 -0.270 0.000 1.257 280 Y CA 0.276 58.224 58.100 -0.254 0.000 1.779 280 Y CB -0.735 37.484 38.460 -0.401 0.000 1.495 280 Y HN 0.695 nan 8.280 nan 0.000 0.466 281 S N 0.000 115.552 115.700 -0.246 0.000 2.498 281 S HA 0.000 4.463 4.470 -0.011 0.000 0.327 281 S CA 0.000 58.056 58.200 -0.241 0.000 1.107 281 S CB 0.000 63.104 63.200 -0.161 0.000 0.593 281 S HN 0.000 nan 8.310 nan 0.000 0.517