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 2c6s_1_I DATA FIRST_RESID 49 DATA SEQUENCE TGGRNSIRYS ELAPLFDTTR VYLVDNKSTD VASLNYQNDH SNFLTTVIQN DATA SEQUENCE NDYSPGEAST QTINLDDRSH WGGDLKTILH TNMPNVNEFM FTNKFKARVM DATA SEQUENCE VSRSLTKDKQ VELKYEWVEF TLPEGNYSET MTIDLMNNAI VEHYLKVGRQ DATA SEQUENCE NGVLESDIGV KFDTRNFRLG FDPVTGLVMP GVYTNEAFHP DIILLPGCGV DATA SEQUENCE DFTHSRLSNL LGIRKRQPFQ EGFRITYDDL EGGNIPALLD VDAYQASLXX DATA SEQUENCE XXXXXXXXXX XXXLKPVIKP LTEDSKKRSY NLISNDSTFT QYRSWYLAYN DATA SEQUENCE YGDPQTGIRS WTLLCTPDVT CGSEQVYWSL PDMMQDPVTF RSTSQISNFP DATA SEQUENCE VVGAELLPVH SKSFYNDQAV YSQLIRQFTS LTHVFNRFPE NQILARPPAP DATA SEQUENCE TITTVSENVP ALTDHGTLPL RNSIGGVQRV TITDARRRTC PYVYKALGIV DATA SEQUENCE SPRVLSSRT 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 49 T HA 0.000 nan 4.350 nan 0.000 0.228 49 T C 0.000 174.674 174.700 -0.044 0.000 1.109 49 T CA 0.000 62.056 62.100 -0.073 0.000 1.349 49 T CB 0.000 68.841 68.868 -0.045 0.000 0.612 50 G N 1.282 110.071 108.800 -0.018 0.000 2.559 50 G HA2 0.321 4.281 3.960 -0.001 0.000 0.216 50 G HA3 0.321 4.281 3.960 -0.001 0.000 0.216 50 G C 1.057 175.960 174.900 0.005 0.000 1.126 50 G CA 1.117 46.222 45.100 0.009 0.000 0.778 50 G HN 0.684 nan 8.290 nan 0.000 0.543 51 G N 0.320 109.107 108.800 -0.022 0.000 2.961 51 G HA2 0.218 4.177 3.960 -0.001 0.000 0.150 51 G HA3 0.218 4.177 3.960 -0.001 0.000 0.150 51 G C 0.171 175.050 174.900 -0.035 0.000 1.864 51 G CA -0.435 44.646 45.100 -0.031 0.000 0.992 51 G HN 0.156 nan 8.290 nan 0.000 0.458 52 R N 1.564 122.033 120.500 -0.052 0.000 2.215 52 R HA 0.259 4.599 4.340 -0.001 0.000 0.337 52 R C -0.514 175.766 176.300 -0.033 0.000 1.010 52 R CA -0.495 55.583 56.100 -0.037 0.000 0.871 52 R CB 0.454 30.735 30.300 -0.032 0.000 1.134 52 R HN 0.651 nan 8.270 nan 0.000 0.477 53 N N -1.092 117.637 118.700 0.047 0.000 2.351 53 N HA 0.056 4.796 4.740 -0.001 0.000 0.254 53 N C -0.741 175.021 175.510 0.420 0.000 1.241 53 N CA -0.457 52.685 53.050 0.153 0.000 0.883 53 N CB 0.704 39.261 38.487 0.116 0.000 1.202 53 N HN 0.026 nan 8.380 nan 0.000 0.512 54 S N 0.782 116.658 115.700 0.295 0.000 2.548 54 S HA 0.396 4.865 4.470 -0.001 0.000 0.277 54 S C 0.127 174.867 174.600 0.233 0.000 1.315 54 S CA -0.392 57.941 58.200 0.222 0.000 1.050 54 S CB 0.509 63.741 63.200 0.052 0.000 0.918 54 S HN 0.284 nan 8.310 nan 0.000 0.497 55 I N 3.305 123.971 120.570 0.160 0.000 2.464 55 I HA 0.375 4.545 4.170 -0.001 0.000 0.277 55 I C 0.127 176.278 176.117 0.057 0.000 1.040 55 I CA -0.312 61.000 61.300 0.020 0.000 1.153 55 I CB 0.858 38.793 38.000 -0.109 0.000 1.274 55 I HN 0.299 nan 8.210 nan 0.000 0.469 56 R N 3.490 124.018 120.500 0.046 0.000 2.346 56 R HA 0.410 4.749 4.340 -0.001 0.000 0.311 56 R C -0.546 175.807 176.300 0.088 0.000 0.983 56 R CA -0.529 55.610 56.100 0.064 0.000 0.880 56 R CB 1.977 32.292 30.300 0.026 0.000 1.100 56 R HN 0.440 nan 8.270 nan 0.000 0.453 57 Y N 1.379 121.678 120.300 -0.002 0.000 3.052 57 Y HA 0.189 4.738 4.550 -0.001 0.000 0.468 57 Y C 1.311 177.206 175.900 -0.008 0.000 1.283 57 Y CA 0.041 58.137 58.100 -0.006 0.000 1.807 57 Y CB -0.359 38.110 38.460 0.016 0.000 1.580 57 Y HN 0.582 nan 8.280 nan 0.000 0.782 58 S N -0.082 114.967 115.700 -1.084 0.000 2.646 58 S HA 0.065 4.535 4.470 -0.001 0.000 0.192 58 S C 0.516 174.908 174.600 -0.347 0.000 1.218 58 S CA 0.377 58.167 58.200 -0.683 0.000 1.545 58 S CB -0.601 62.089 63.200 -0.851 0.000 0.737 58 S HN 0.539 nan 8.310 nan 0.000 0.467 59 E N 0.785 120.836 120.200 -0.248 0.000 2.301 59 E HA 0.188 4.537 4.350 -0.001 0.000 0.195 59 E C 0.352 176.925 176.600 -0.045 0.000 1.171 59 E CA -0.219 56.120 56.400 -0.102 0.000 1.142 59 E CB -0.184 29.487 29.700 -0.048 0.000 1.218 59 E HN 0.297 nan 8.360 nan 0.000 0.448 60 L N 0.434 121.623 121.223 -0.056 0.000 2.543 60 L HA 0.412 4.752 4.340 -0.001 0.000 0.181 60 L C -0.014 176.911 176.870 0.092 0.000 1.437 60 L CA 0.115 55.010 54.840 0.093 0.000 3.059 60 L CB 0.225 42.470 42.059 0.310 0.000 2.916 60 L HN 0.053 nan 8.230 nan 0.000 1.037 61 A N -0.997 121.905 122.820 0.137 0.000 2.422 61 A HA 0.717 5.036 4.320 -0.001 0.000 0.302 61 A C -2.603 175.064 177.584 0.137 0.000 1.041 61 A CA -1.200 50.909 52.037 0.120 0.000 0.708 61 A CB 0.776 19.844 19.000 0.114 0.000 1.257 61 A HN 0.265 nan 8.150 nan 0.000 0.414 62 P HA 0.395 nan 4.420 nan 0.000 0.276 62 P C -1.048 176.436 177.300 0.307 0.000 1.264 62 P CA 0.271 63.492 63.100 0.203 0.000 0.769 62 P CB 0.432 32.227 31.700 0.158 0.000 0.840 63 L N 5.562 126.930 121.223 0.241 0.000 2.335 63 L HA 0.399 4.738 4.340 -0.001 0.000 0.268 63 L C -0.058 176.953 176.870 0.235 0.000 1.037 63 L CA -0.773 54.166 54.840 0.165 0.000 0.895 63 L CB -0.205 41.898 42.059 0.073 0.000 1.266 63 L HN 0.350 nan 8.230 nan 0.000 0.439 64 F N 0.645 120.630 119.950 0.058 0.000 2.410 64 F HA 0.593 5.119 4.527 -0.001 0.000 0.348 64 F C -0.022 175.835 175.800 0.095 0.000 1.106 64 F CA -0.985 57.069 58.000 0.089 0.000 1.163 64 F CB 0.569 39.618 39.000 0.081 0.000 1.129 64 F HN 0.364 nan 8.300 nan 0.000 0.516 65 D N 1.389 121.971 120.400 0.303 0.000 9.828 65 D HA -0.179 4.460 4.640 -0.001 0.000 0.287 65 D C -0.118 176.279 176.300 0.162 0.000 2.774 65 D CA 0.726 54.869 54.000 0.238 0.000 2.585 65 D CB -0.452 40.425 40.800 0.128 0.000 1.060 65 D HN 1.157 nan 8.370 nan 0.000 0.782 66 T N 0.530 115.212 114.554 0.213 0.000 0.604 66 T HA -0.107 4.243 4.350 -0.001 0.000 0.769 66 T C -0.143 174.554 174.700 -0.005 0.000 0.992 66 T CA 1.997 64.153 62.100 0.094 0.000 4.043 66 T CB -0.032 68.886 68.868 0.083 0.000 2.285 66 T HN 0.754 nan 8.240 nan 0.000 0.397 67 T N 4.659 119.171 114.554 -0.070 0.000 2.647 67 T HA 0.679 5.029 4.350 -0.001 0.000 0.295 67 T C -1.506 173.092 174.700 -0.170 0.000 1.126 67 T CA -0.997 61.041 62.100 -0.103 0.000 1.040 67 T CB 1.038 69.849 68.868 -0.094 0.000 1.472 67 T HN 0.710 nan 8.240 nan 0.000 0.500 68 R N 1.499 121.861 120.500 -0.230 0.000 2.445 68 R HA 0.635 4.974 4.340 -0.001 0.000 0.308 68 R C -0.578 175.456 176.300 -0.443 0.000 0.961 68 R CA -0.645 55.196 56.100 -0.432 0.000 0.862 68 R CB 1.382 31.247 30.300 -0.725 0.000 1.144 68 R HN 0.586 nan 8.270 nan 0.000 0.447 69 V N 0.107 119.769 119.914 -0.419 0.000 2.581 69 V HA 0.630 4.749 4.120 -0.001 0.000 0.303 69 V C -1.050 174.927 176.094 -0.194 0.000 1.041 69 V CA -1.000 61.161 62.300 -0.232 0.000 0.907 69 V CB 1.404 33.145 31.823 -0.135 0.000 0.994 69 V HN 0.606 nan 8.190 nan 0.000 0.442 70 Y N 3.430 123.712 120.300 -0.030 0.000 2.350 70 Y HA 0.666 5.216 4.550 -0.001 0.000 0.338 70 Y C -0.155 175.759 175.900 0.023 0.000 0.961 70 Y CA -0.837 57.262 58.100 -0.002 0.000 1.100 70 Y CB 2.004 40.467 38.460 0.006 0.000 1.179 70 Y HN 0.551 nan 8.280 nan 0.000 0.454 71 L N 5.766 127.115 121.223 0.211 0.000 2.288 71 L HA 0.500 4.839 4.340 -0.001 0.000 0.283 71 L C -0.536 176.494 176.870 0.266 0.000 1.072 71 L CA -0.817 54.130 54.840 0.179 0.000 0.862 71 L CB 0.173 42.298 42.059 0.109 0.000 1.245 71 L HN 0.462 nan 8.230 nan 0.000 0.432 72 V N -1.166 118.911 119.914 0.271 0.000 2.555 72 V HA 0.457 4.577 4.120 -0.001 0.000 0.302 72 V C 0.235 176.522 176.094 0.322 0.000 1.038 72 V CA -0.712 61.742 62.300 0.256 0.000 0.887 72 V CB 1.758 33.650 31.823 0.114 0.000 0.991 72 V HN 0.623 nan 8.190 nan 0.000 0.434 73 D N 2.499 123.027 120.400 0.213 0.000 2.213 73 D HA -0.097 4.543 4.640 -0.001 0.000 0.205 73 D C 1.346 177.639 176.300 -0.010 0.000 0.961 73 D CA 1.330 55.270 54.000 -0.100 0.000 0.853 73 D CB -0.477 40.099 40.800 -0.374 0.000 0.967 73 D HN 0.675 nan 8.370 nan 0.000 0.496 74 N N -0.120 118.610 118.700 0.050 0.000 2.571 74 N HA -0.056 4.684 4.740 -0.001 0.000 0.189 74 N C 0.130 175.661 175.510 0.036 0.000 1.154 74 N CA 0.065 53.142 53.050 0.046 0.000 0.907 74 N CB 0.096 38.606 38.487 0.039 0.000 0.977 74 N HN -0.076 nan 8.380 nan 0.000 0.449 75 K N 1.303 121.729 120.400 0.044 0.000 2.402 75 K HA 0.016 4.336 4.320 -0.001 0.000 0.279 75 K C 0.626 177.244 176.600 0.030 0.000 1.082 75 K CA 0.246 56.555 56.287 0.037 0.000 1.080 75 K CB 0.549 33.083 32.500 0.057 0.000 0.899 75 K HN 0.063 nan 8.250 nan 0.000 0.469 76 S N 2.168 117.880 115.700 0.020 0.000 2.387 76 S HA -0.172 4.297 4.470 -0.001 0.000 0.230 76 S C 1.645 176.255 174.600 0.017 0.000 1.035 76 S CA 2.236 60.447 58.200 0.017 0.000 1.014 76 S CB -0.032 63.174 63.200 0.010 0.000 0.836 76 S HN 0.770 nan 8.310 nan 0.000 0.466 77 T N 1.732 116.297 114.554 0.019 0.000 2.737 77 T HA -0.141 4.209 4.350 -0.001 0.000 0.265 77 T C 1.555 176.267 174.700 0.020 0.000 1.038 77 T CA 1.501 63.612 62.100 0.018 0.000 1.144 77 T CB -0.721 68.162 68.868 0.024 0.000 0.866 77 T HN 0.674 nan 8.240 nan 0.000 0.434 78 D N 1.459 121.879 120.400 0.033 0.000 2.277 78 D HA -0.005 4.634 4.640 -0.001 0.000 0.208 78 D C 1.966 178.288 176.300 0.037 0.000 0.962 78 D CA 0.136 54.160 54.000 0.039 0.000 0.865 78 D CB -0.886 39.949 40.800 0.059 0.000 0.939 78 D HN 0.285 nan 8.370 nan 0.000 0.510 79 V N 0.643 120.577 119.914 0.032 0.000 2.380 79 V HA -0.281 3.839 4.120 -0.001 0.000 0.251 79 V C 2.579 178.701 176.094 0.046 0.000 1.063 79 V CA 2.044 64.364 62.300 0.032 0.000 1.055 79 V CB -0.814 31.026 31.823 0.029 0.000 0.657 79 V HN 0.481 nan 8.190 nan 0.000 0.455 80 A N -1.313 121.514 122.820 0.013 0.000 1.850 80 A HA -0.112 4.208 4.320 -0.001 0.000 0.212 80 A C 2.456 179.981 177.584 -0.099 0.000 1.208 80 A CA 1.708 53.717 52.037 -0.047 0.000 0.609 80 A CB -0.633 18.330 19.000 -0.062 0.000 0.860 80 A HN 0.479 nan 8.150 nan 0.000 0.448 81 S N -0.605 115.064 115.700 -0.051 0.000 2.368 81 S HA 0.118 4.587 4.470 -0.001 0.000 0.224 81 S C 0.636 175.229 174.600 -0.013 0.000 1.029 81 S CA 1.317 59.488 58.200 -0.048 0.000 0.988 81 S CB -0.527 62.662 63.200 -0.019 0.000 0.838 81 S HN 0.534 nan 8.310 nan 0.000 0.462 82 L N -1.689 119.551 121.223 0.028 0.000 2.359 82 L HA 0.662 5.002 4.340 -0.001 0.000 0.256 82 L C -0.095 176.826 176.870 0.085 0.000 1.026 82 L CA -1.097 53.780 54.840 0.062 0.000 0.828 82 L CB 1.030 43.125 42.059 0.060 0.000 1.406 82 L HN -0.140 nan 8.230 nan 0.000 0.413 83 N N -1.041 117.718 118.700 0.098 0.000 2.965 83 N HA -0.318 4.421 4.740 -0.001 0.000 0.232 83 N C 0.759 176.326 175.510 0.094 0.000 0.913 83 N CA 1.687 54.783 53.050 0.077 0.000 0.981 83 N CB -1.388 37.115 38.487 0.027 0.000 1.077 83 N HN 0.963 nan 8.380 nan 0.000 0.589 84 Y N 2.036 122.324 120.300 -0.021 0.000 2.062 84 Y HA -0.253 4.297 4.550 -0.001 0.000 0.276 84 Y C 2.073 177.952 175.900 -0.035 0.000 1.189 84 Y CA 2.828 60.913 58.100 -0.025 0.000 1.130 84 Y CB -0.156 38.297 38.460 -0.013 0.000 0.959 84 Y HN 0.431 nan 8.280 nan 0.000 0.499 85 Q N 0.539 120.338 119.800 -0.001 0.000 2.341 85 Q HA 0.291 4.630 4.340 -0.001 0.000 0.325 85 Q C -1.002 174.961 176.000 -0.060 0.000 0.920 85 Q CA -0.289 55.446 55.803 -0.113 0.000 1.065 85 Q CB -0.060 28.614 28.738 -0.105 0.000 1.218 85 Q HN 0.328 nan 8.270 nan 0.000 0.434 86 N N 1.482 120.152 118.700 -0.050 0.000 2.405 86 N HA 0.246 4.985 4.740 -0.001 0.000 0.285 86 N C -0.981 174.465 175.510 -0.107 0.000 1.262 86 N CA -0.344 52.680 53.050 -0.043 0.000 0.773 86 N CB 1.828 40.328 38.487 0.022 0.000 1.490 86 N HN 0.210 nan 8.380 nan 0.000 0.486 87 D N -1.005 119.335 120.400 -0.100 0.000 2.509 87 D HA 0.228 4.868 4.640 -0.001 0.000 0.275 87 D C 0.311 176.452 176.300 -0.265 0.000 1.189 87 D CA 0.192 54.093 54.000 -0.167 0.000 1.098 87 D CB 0.206 40.950 40.800 -0.094 0.000 1.177 87 D HN 0.515 nan 8.370 nan 0.000 0.599 88 H N -2.193 116.836 119.070 -0.068 0.000 2.648 88 H HA 0.235 4.790 4.556 -0.001 0.000 0.265 88 H C 0.934 176.346 175.328 0.139 0.000 0.961 88 H CA 0.710 56.705 56.048 -0.088 0.000 1.185 88 H CB 0.458 30.166 29.762 -0.089 0.000 1.449 88 H HN 0.287 nan 8.280 nan 0.000 0.523 89 S N -0.110 115.699 115.700 0.181 0.000 2.582 89 S HA 0.096 4.565 4.470 -0.001 0.000 0.234 89 S C 0.194 174.861 174.600 0.113 0.000 0.961 89 S CA -0.433 57.840 58.200 0.123 0.000 0.953 89 S CB -0.249 62.970 63.200 0.032 0.000 0.800 89 S HN 0.343 nan 8.310 nan 0.000 0.471 90 N N 0.451 119.283 118.700 0.219 0.000 3.127 90 N HA 0.393 5.132 4.740 -0.001 0.000 0.239 90 N C -1.070 174.607 175.510 0.280 0.000 1.200 90 N CA -0.670 52.475 53.050 0.159 0.000 0.924 90 N CB 0.361 38.893 38.487 0.075 0.000 1.583 90 N HN 0.388 nan 8.380 nan 0.000 0.645 91 F N 0.633 120.579 119.950 -0.006 0.000 2.779 91 F HA 0.731 5.258 4.527 -0.001 0.000 0.316 91 F C -1.962 173.842 175.800 0.006 0.000 1.164 91 F CA -1.243 56.750 58.000 -0.010 0.000 0.924 91 F CB 1.220 40.202 39.000 -0.030 0.000 1.348 91 F HN 0.064 nan 8.300 nan 0.000 0.467 92 L N 1.397 122.768 121.223 0.246 0.000 2.346 92 L HA 0.741 5.081 4.340 -0.001 0.000 0.276 92 L C -0.527 176.460 176.870 0.194 0.000 1.006 92 L CA -0.553 54.348 54.840 0.101 0.000 0.817 92 L CB 2.218 44.325 42.059 0.079 0.000 1.272 92 L HN 0.755 nan 8.230 nan 0.000 0.421 93 T N -0.044 114.574 114.554 0.107 0.000 2.863 93 T HA 0.406 4.755 4.350 -0.001 0.000 0.285 93 T C -0.190 174.560 174.700 0.082 0.000 1.009 93 T CA -0.600 61.590 62.100 0.150 0.000 0.989 93 T CB 1.610 70.586 68.868 0.180 0.000 1.004 93 T HN 0.666 nan 8.240 nan 0.000 0.455 94 T N 0.671 115.275 114.554 0.084 0.000 2.739 94 T HA 0.292 4.641 4.350 -0.001 0.000 0.298 94 T C 1.068 175.802 174.700 0.056 0.000 0.929 94 T CA -0.693 61.444 62.100 0.061 0.000 1.014 94 T CB 0.033 68.939 68.868 0.062 0.000 0.914 94 T HN 0.292 nan 8.240 nan 0.000 0.509 95 V N 3.502 123.439 119.914 0.038 0.000 3.623 95 V HA 0.228 4.348 4.120 -0.001 0.000 0.271 95 V C 0.986 177.080 176.094 -0.000 0.000 1.248 95 V CA 0.098 62.415 62.300 0.029 0.000 1.156 95 V CB -0.946 30.882 31.823 0.008 0.000 0.870 95 V HN 0.862 nan 8.190 nan 0.000 0.453 96 I N 1.396 121.971 120.570 0.008 0.000 2.278 96 I HA 0.168 4.337 4.170 -0.001 0.000 0.296 96 I C 0.536 176.655 176.117 0.004 0.000 1.121 96 I CA 0.069 61.355 61.300 -0.022 0.000 1.267 96 I CB 0.710 38.750 38.000 0.067 0.000 1.447 96 I HN 0.177 nan 8.210 nan 0.000 0.509 97 Q N 3.886 123.667 119.800 -0.033 0.000 2.404 97 Q HA 0.109 4.448 4.340 -0.001 0.000 0.272 97 Q C 0.093 176.083 176.000 -0.015 0.000 0.939 97 Q CA 0.045 55.843 55.803 -0.008 0.000 0.945 97 Q CB -0.408 28.329 28.738 -0.000 0.000 1.195 97 Q HN 0.439 nan 8.270 nan 0.000 0.415 98 N N 0.580 119.296 118.700 0.027 0.000 2.422 98 N HA 0.043 4.783 4.740 -0.001 0.000 0.266 98 N C 0.267 175.802 175.510 0.040 0.000 1.007 98 N CA -0.046 53.039 53.050 0.059 0.000 0.941 98 N CB 1.008 39.637 38.487 0.237 0.000 1.115 98 N HN 0.141 nan 8.380 nan 0.000 0.492 99 N N 3.175 121.861 118.700 -0.023 0.000 2.104 99 N HA -0.167 4.572 4.740 -0.001 0.000 0.190 99 N C -0.031 175.424 175.510 -0.093 0.000 1.024 99 N CA 1.674 54.698 53.050 -0.044 0.000 0.853 99 N CB 0.096 38.554 38.487 -0.048 0.000 1.008 99 N HN 0.559 nan 8.380 nan 0.000 0.424 100 D N -1.395 118.873 120.400 -0.220 0.000 2.324 100 D HA 0.045 4.685 4.640 -0.001 0.000 0.235 100 D C -0.657 175.355 176.300 -0.480 0.000 1.095 100 D CA 0.476 54.269 54.000 -0.346 0.000 0.871 100 D CB -0.074 40.468 40.800 -0.429 0.000 0.906 100 D HN 0.432 nan 8.370 nan 0.000 0.522 101 Y N -0.400 119.924 120.300 0.041 0.000 2.485 101 Y HA 0.289 4.839 4.550 -0.001 0.000 0.345 101 Y C 0.493 176.410 175.900 0.029 0.000 0.998 101 Y CA -1.525 56.600 58.100 0.042 0.000 1.059 101 Y CB 1.711 40.210 38.460 0.065 0.000 1.234 101 Y HN -0.307 nan 8.280 nan 0.000 0.461 102 S N 3.984 119.827 115.700 0.239 0.000 2.498 102 S HA 0.074 4.543 4.470 -0.001 0.000 0.281 102 S C -1.719 172.946 174.600 0.108 0.000 1.265 102 S CA -1.222 57.053 58.200 0.125 0.000 1.071 102 S CB 0.484 63.739 63.200 0.093 0.000 0.894 102 S HN 0.435 nan 8.310 nan 0.000 0.491 103 P HA 0.044 nan 4.420 nan 0.000 0.228 103 P C 1.379 178.707 177.300 0.046 0.000 1.151 103 P CA 0.864 64.004 63.100 0.065 0.000 0.770 103 P CB -0.225 31.504 31.700 0.049 0.000 0.786 104 G N 0.636 109.459 108.800 0.037 0.000 2.424 104 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.214 104 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.214 104 G C 1.441 176.351 174.900 0.017 0.000 1.202 104 G CA 0.189 45.303 45.100 0.024 0.000 0.793 104 G HN 0.269 nan 8.290 nan 0.000 0.534 105 E N 1.335 121.547 120.200 0.021 0.000 2.515 105 E HA 0.090 4.439 4.350 -0.001 0.000 0.201 105 E C 2.343 178.921 176.600 -0.036 0.000 1.071 105 E CA 0.676 57.075 56.400 -0.003 0.000 0.880 105 E CB -0.098 29.610 29.700 0.013 0.000 0.828 105 E HN 0.315 nan 8.360 nan 0.000 0.540 106 A N 0.789 123.611 122.820 0.003 0.000 1.930 106 A HA -0.137 4.183 4.320 -0.001 0.000 0.215 106 A C 2.339 179.915 177.584 -0.014 0.000 1.176 106 A CA 1.366 53.402 52.037 -0.002 0.000 0.632 106 A CB -0.571 18.468 19.000 0.066 0.000 0.819 106 A HN 0.450 nan 8.150 nan 0.000 0.445 107 S N 0.216 115.913 115.700 -0.004 0.000 2.380 107 S HA -0.251 4.219 4.470 -0.001 0.000 0.229 107 S C 1.852 176.438 174.600 -0.024 0.000 1.043 107 S CA 2.184 60.380 58.200 -0.008 0.000 1.038 107 S CB -1.618 61.581 63.200 -0.003 0.000 0.872 107 S HN 0.543 nan 8.310 nan 0.000 0.456 108 T N 2.091 116.620 114.554 -0.041 0.000 2.653 108 T HA -0.181 4.168 4.350 -0.001 0.000 0.268 108 T C 0.967 175.626 174.700 -0.069 0.000 1.035 108 T CA 1.599 63.664 62.100 -0.058 0.000 1.154 108 T CB -0.543 68.275 68.868 -0.084 0.000 0.862 108 T HN 0.616 nan 8.240 nan 0.000 0.441 109 Q N 1.091 120.840 119.800 -0.086 0.000 2.394 109 Q HA 0.344 4.684 4.340 -0.001 0.000 0.248 109 Q C -0.386 175.604 176.000 -0.016 0.000 0.992 109 Q CA 0.143 55.898 55.803 -0.080 0.000 0.888 109 Q CB 0.717 29.399 28.738 -0.093 0.000 1.257 109 Q HN 0.264 nan 8.270 nan 0.000 0.462 110 T N 1.608 116.155 114.554 -0.012 0.000 2.856 110 T HA 0.307 4.656 4.350 -0.001 0.000 0.283 110 T C 0.790 175.522 174.700 0.054 0.000 1.008 110 T CA -0.760 61.342 62.100 0.003 0.000 0.997 110 T CB 1.064 69.918 68.868 -0.023 0.000 0.992 110 T HN 0.417 nan 8.240 nan 0.000 0.454 111 I N 1.274 121.863 120.570 0.032 0.000 2.286 111 I HA -0.033 4.136 4.170 -0.001 0.000 0.245 111 I C 0.489 176.603 176.117 -0.005 0.000 1.104 111 I CA 1.037 62.358 61.300 0.033 0.000 1.397 111 I CB -0.730 37.252 38.000 -0.030 0.000 1.072 111 I HN 0.762 nan 8.210 nan 0.000 0.417 112 N N 1.756 120.430 118.700 -0.043 0.000 2.525 112 N HA -0.187 4.552 4.740 -0.001 0.000 0.283 112 N C -0.517 174.926 175.510 -0.111 0.000 1.259 112 N CA 0.425 53.442 53.050 -0.055 0.000 0.689 112 N CB -1.284 37.189 38.487 -0.023 0.000 0.899 112 N HN 0.204 nan 8.380 nan 0.000 0.541 113 L N 0.779 121.873 121.223 -0.215 0.000 2.417 113 L HA 0.170 4.510 4.340 -0.001 0.000 0.268 113 L C 1.253 178.123 176.870 -0.000 0.000 1.158 113 L CA -0.265 54.322 54.840 -0.421 0.000 0.819 113 L CB 0.399 41.907 42.059 -0.918 0.000 1.112 113 L HN 0.251 nan 8.230 nan 0.000 0.458 114 D N 2.033 122.654 120.400 0.368 0.000 2.493 114 D HA -0.071 4.568 4.640 -0.001 0.000 0.240 114 D C -0.064 176.444 176.300 0.347 0.000 1.142 114 D CA 0.077 54.310 54.000 0.390 0.000 0.872 114 D CB 0.739 41.749 40.800 0.350 0.000 1.173 114 D HN 0.491 nan 8.370 nan 0.000 0.467 115 D N 2.978 123.456 120.400 0.130 0.000 2.881 115 D HA 0.031 4.671 4.640 -0.001 0.000 0.240 115 D C 0.992 177.285 176.300 -0.013 0.000 1.249 115 D CA -0.188 53.836 54.000 0.040 0.000 0.839 115 D CB 0.545 41.361 40.800 0.028 0.000 1.042 115 D HN 0.275 nan 8.370 nan 0.000 0.475 116 R N -0.133 120.345 120.500 -0.036 0.000 2.412 116 R HA 0.096 4.436 4.340 -0.001 0.000 0.212 116 R C -0.095 176.124 176.300 -0.135 0.000 0.878 116 R CA 0.257 56.318 56.100 -0.064 0.000 1.022 116 R CB 0.846 31.120 30.300 -0.043 0.000 1.265 116 R HN 0.004 nan 8.270 nan 0.000 0.620 117 S N -0.075 115.473 115.700 -0.255 0.000 2.542 117 S HA 0.424 4.893 4.470 -0.001 0.000 0.293 117 S C -1.228 173.028 174.600 -0.574 0.000 1.089 117 S CA -0.898 57.081 58.200 -0.369 0.000 0.961 117 S CB 1.515 64.427 63.200 -0.480 0.000 1.062 117 S HN 0.149 nan 8.310 nan 0.000 0.483 118 H N 0.445 119.401 119.070 -0.190 0.000 2.767 118 H HA 0.140 4.696 4.556 -0.001 0.000 0.316 118 H C -0.933 174.342 175.328 -0.088 0.000 1.059 118 H CA 0.220 56.227 56.048 -0.068 0.000 1.461 118 H CB 0.451 30.205 29.762 -0.012 0.000 1.475 118 H HN 0.564 nan 8.280 nan 0.000 0.531 119 W N 1.429 122.709 121.300 -0.034 0.000 2.359 119 W HA 0.459 5.119 4.660 -0.000 0.000 0.344 119 W C 0.698 177.226 176.519 0.016 0.000 1.170 119 W CA -0.401 56.937 57.345 -0.012 0.000 1.296 119 W CB 1.340 30.780 29.460 -0.033 0.000 1.197 119 W HN 0.626 nan 8.180 nan 0.000 0.618 120 G N -0.371 108.626 108.800 0.328 0.000 2.714 120 G HA2 0.702 4.662 3.960 -0.001 0.000 0.292 120 G HA3 0.702 4.662 3.960 -0.001 0.000 0.292 120 G C -1.374 173.610 174.900 0.141 0.000 1.308 120 G CA -0.938 44.269 45.100 0.178 0.000 0.964 120 G HN 0.692 nan 8.290 nan 0.000 0.484 121 G N -0.582 108.257 108.800 0.064 0.000 2.719 121 G HA2 0.466 4.426 3.960 -0.001 0.000 0.298 121 G HA3 0.466 4.426 3.960 -0.001 0.000 0.298 121 G C -1.628 173.271 174.900 -0.001 0.000 1.433 121 G CA -0.559 44.550 45.100 0.016 0.000 1.034 121 G HN 0.600 nan 8.290 nan 0.000 0.517 122 D N 0.944 121.338 120.400 -0.011 0.000 2.371 122 D HA 0.331 4.970 4.640 -0.001 0.000 0.256 122 D C -0.084 176.188 176.300 -0.047 0.000 1.193 122 D CA -0.124 53.863 54.000 -0.021 0.000 0.881 122 D CB 1.007 41.794 40.800 -0.022 0.000 1.143 122 D HN 0.240 nan 8.370 nan 0.000 0.473 123 L N 4.029 125.227 121.223 -0.042 0.000 2.305 123 L HA 0.466 4.805 4.340 -0.001 0.000 0.284 123 L C -1.009 175.821 176.870 -0.066 0.000 1.013 123 L CA -0.343 54.453 54.840 -0.072 0.000 0.819 123 L CB 0.960 42.962 42.059 -0.096 0.000 1.227 123 L HN 0.316 nan 8.230 nan 0.000 0.417 124 K N 2.999 123.345 120.400 -0.091 0.000 2.259 124 K HA 0.772 5.092 4.320 -0.001 0.000 0.252 124 K C -0.949 175.570 176.600 -0.136 0.000 0.936 124 K CA -0.747 55.487 56.287 -0.088 0.000 0.810 124 K CB 2.067 34.534 32.500 -0.055 0.000 1.143 124 K HN 0.687 nan 8.250 nan 0.000 0.427 125 T N -1.003 113.457 114.554 -0.156 0.000 2.912 125 T HA 0.564 4.914 4.350 -0.001 0.000 0.299 125 T C -0.279 174.419 174.700 -0.004 0.000 1.052 125 T CA -0.824 61.147 62.100 -0.214 0.000 0.996 125 T CB 0.726 69.151 68.868 -0.737 0.000 1.070 125 T HN 0.407 nan 8.240 nan 0.000 0.465 126 I N 3.294 123.932 120.570 0.113 0.000 2.371 126 I HA 0.410 4.579 4.170 -0.001 0.000 0.282 126 I C -0.946 175.345 176.117 0.290 0.000 1.031 126 I CA -0.908 60.492 61.300 0.166 0.000 1.180 126 I CB 1.352 39.428 38.000 0.127 0.000 1.336 126 I HN 0.469 nan 8.210 nan 0.000 0.467 127 L N 7.038 128.460 121.223 0.332 0.000 2.329 127 L HA 0.557 4.896 4.340 -0.001 0.000 0.279 127 L C -0.956 176.096 176.870 0.303 0.000 1.014 127 L CA -0.023 55.043 54.840 0.376 0.000 0.814 127 L CB 1.296 43.654 42.059 0.498 0.000 1.257 127 L HN 0.509 nan 8.230 nan 0.000 0.424 128 H N 2.389 121.536 119.070 0.128 0.000 2.865 128 H HA 0.551 5.106 4.556 -0.001 0.000 0.362 128 H C -1.376 173.995 175.328 0.071 0.000 1.114 128 H CA -0.344 55.747 56.048 0.071 0.000 1.208 128 H CB 1.774 31.551 29.762 0.025 0.000 1.727 128 H HN 0.785 nan 8.280 nan 0.000 0.534 129 T N 1.075 115.326 114.554 -0.505 0.000 2.930 129 T HA 0.324 4.674 4.350 -0.001 0.000 0.290 129 T C 0.247 174.683 174.700 -0.440 0.000 1.052 129 T CA -1.055 60.858 62.100 -0.311 0.000 1.017 129 T CB 1.786 70.598 68.868 -0.093 0.000 1.137 129 T HN 0.689 nan 8.240 nan 0.000 0.511 130 N N 0.301 118.871 118.700 -0.216 0.000 2.433 130 N HA 0.181 4.920 4.740 -0.001 0.000 0.270 130 N C -0.364 174.925 175.510 -0.368 0.000 1.354 130 N CA -0.221 52.705 53.050 -0.207 0.000 0.889 130 N CB 0.606 39.076 38.487 -0.029 0.000 1.285 130 N HN 0.611 nan 8.380 nan 0.000 0.503 131 M N 2.739 122.054 119.600 -0.474 0.000 2.219 131 M HA 0.225 4.705 4.480 -0.001 0.000 0.353 131 M C -2.226 173.755 176.300 -0.533 0.000 1.304 131 M CA -0.924 53.894 55.300 -0.803 0.000 1.115 131 M CB 0.811 33.136 32.600 -0.458 0.000 1.664 131 M HN -0.033 nan 8.290 nan 0.000 0.459 132 P HA 0.141 nan 4.420 nan 0.000 0.307 132 P C -0.377 176.758 177.300 -0.276 0.000 1.306 132 P CA -0.292 62.517 63.100 -0.485 0.000 0.742 132 P CB 0.453 31.930 31.700 -0.370 0.000 1.349 133 N N -0.717 117.866 118.700 -0.196 0.000 2.191 133 N HA -0.037 4.702 4.740 -0.001 0.000 0.193 133 N C -0.055 175.467 175.510 0.020 0.000 1.053 133 N CA 0.560 53.601 53.050 -0.016 0.000 0.943 133 N CB -0.987 37.574 38.487 0.122 0.000 1.119 133 N HN 0.002 nan 8.380 nan 0.000 0.487 134 V N 1.818 121.771 119.914 0.065 0.000 2.540 134 V HA 0.066 4.186 4.120 -0.001 0.000 0.297 134 V C 0.055 176.216 176.094 0.111 0.000 1.024 134 V CA 0.429 62.785 62.300 0.093 0.000 1.105 134 V CB -0.136 31.751 31.823 0.107 0.000 0.938 134 V HN 0.534 nan 8.190 nan 0.000 0.482 135 N N 2.655 121.443 118.700 0.146 0.000 2.710 135 N HA 0.251 4.990 4.740 -0.001 0.000 0.257 135 N C 0.451 176.090 175.510 0.215 0.000 1.327 135 N CA -0.626 52.541 53.050 0.195 0.000 0.861 135 N CB 1.823 40.453 38.487 0.237 0.000 1.532 135 N HN 0.561 nan 8.380 nan 0.000 0.499 136 E N 0.658 120.993 120.200 0.225 0.000 2.008 136 E HA -0.078 4.271 4.350 -0.001 0.000 0.191 136 E C 1.135 177.934 176.600 0.331 0.000 0.986 136 E CA 0.819 57.352 56.400 0.221 0.000 0.807 136 E CB -0.069 29.726 29.700 0.157 0.000 0.766 136 E HN 0.596 nan 8.360 nan 0.000 0.450 137 F N 0.419 120.445 119.950 0.127 0.000 2.269 137 F HA -0.174 4.352 4.527 -0.001 0.000 0.301 137 F C 1.949 177.835 175.800 0.145 0.000 1.082 137 F CA 0.522 58.594 58.000 0.120 0.000 1.360 137 F CB 0.264 39.233 39.000 -0.051 0.000 1.041 137 F HN 0.094 nan 8.300 nan 0.000 0.512 138 M N -0.487 119.132 119.600 0.032 0.000 2.561 138 M HA 0.007 4.486 4.480 -0.001 0.000 0.238 138 M C -0.148 176.162 176.300 0.018 0.000 1.131 138 M CA 0.354 55.577 55.300 -0.129 0.000 1.046 138 M CB -1.106 31.479 32.600 -0.025 0.000 1.532 138 M HN 0.118 nan 8.290 nan 0.000 0.497 139 F N 0.390 120.330 119.950 -0.018 0.000 3.039 139 F HA -0.239 4.287 4.527 -0.001 0.000 0.287 139 F C 0.691 176.539 175.800 0.080 0.000 0.956 139 F CA 0.879 58.904 58.000 0.043 0.000 0.971 139 F CB -2.943 36.074 39.000 0.029 0.000 0.943 139 F HN 0.109 nan 8.300 nan 0.000 0.766 140 T N -2.765 111.939 114.554 0.251 0.000 3.091 140 T HA 0.107 4.456 4.350 -0.001 0.000 0.277 140 T C 1.257 176.068 174.700 0.185 0.000 0.996 140 T CA 0.437 62.644 62.100 0.177 0.000 0.897 140 T CB 0.074 69.006 68.868 0.108 0.000 1.109 140 T HN 0.544 nan 8.240 nan 0.000 0.534 141 N N 0.716 119.542 118.700 0.210 0.000 2.322 141 N HA 0.099 4.839 4.740 -0.001 0.000 0.181 141 N C 0.220 175.881 175.510 0.252 0.000 1.088 141 N CA -0.086 53.088 53.050 0.207 0.000 0.885 141 N CB 0.350 38.941 38.487 0.173 0.000 1.013 141 N HN 0.089 nan 8.380 nan 0.000 0.472 142 K N 0.132 120.695 120.400 0.272 0.000 2.318 142 K HA 0.415 4.735 4.320 -0.001 0.000 0.249 142 K C -1.537 175.342 176.600 0.465 0.000 0.942 142 K CA -0.938 55.521 56.287 0.286 0.000 0.808 142 K CB 2.003 34.584 32.500 0.135 0.000 1.189 142 K HN 0.200 nan 8.250 nan 0.000 0.428 143 F N -1.240 118.863 119.950 0.255 0.000 2.654 143 F HA 0.543 5.069 4.527 -0.001 0.000 0.308 143 F C -1.319 174.619 175.800 0.229 0.000 1.108 143 F CA -1.262 56.898 58.000 0.268 0.000 0.957 143 F CB 1.360 40.592 39.000 0.387 0.000 1.309 143 F HN 0.150 nan 8.300 nan 0.000 0.446 144 K N 2.085 122.591 120.400 0.177 0.000 2.123 144 K HA 0.907 5.227 4.320 -0.001 0.000 0.259 144 K C -0.985 175.737 176.600 0.202 0.000 0.960 144 K CA -1.019 55.287 56.287 0.032 0.000 0.872 144 K CB 2.024 34.525 32.500 0.003 0.000 1.079 144 K HN 0.947 nan 8.250 nan 0.000 0.440 145 A N 1.726 124.685 122.820 0.232 0.000 2.612 145 A HA 0.457 4.777 4.320 -0.001 0.000 0.293 145 A C -1.508 176.118 177.584 0.070 0.000 1.075 145 A CA -0.794 51.456 52.037 0.354 0.000 0.680 145 A CB 1.484 20.774 19.000 0.485 0.000 1.279 145 A HN 0.711 nan 8.150 nan 0.000 0.411 146 R N 0.986 121.254 120.500 -0.386 0.000 2.254 146 R HA 0.626 4.965 4.340 -0.001 0.000 0.318 146 R C -1.221 174.901 176.300 -0.297 0.000 1.031 146 R CA -0.102 55.556 56.100 -0.736 0.000 0.905 146 R CB 0.774 30.184 30.300 -1.484 0.000 1.050 146 R HN 0.572 nan 8.270 nan 0.000 0.456 147 V N 4.819 124.633 119.914 -0.167 0.000 3.074 147 V HA 0.414 4.533 4.120 -0.001 0.000 0.314 147 V C 0.151 176.308 176.094 0.105 0.000 1.117 147 V CA -1.242 61.069 62.300 0.018 0.000 1.014 147 V CB 2.026 33.902 31.823 0.089 0.000 1.057 147 V HN 0.837 nan 8.190 nan 0.000 0.438 148 M N 1.119 120.815 119.600 0.159 0.000 2.235 148 M HA 0.589 5.068 4.480 -0.001 0.000 0.351 148 M C -0.436 175.884 176.300 0.033 0.000 1.178 148 M CA 0.163 55.446 55.300 -0.028 0.000 1.143 148 M CB 1.494 33.977 32.600 -0.195 0.000 1.530 148 M HN 0.290 nan 8.290 nan 0.000 0.461 149 V N 1.258 121.143 119.914 -0.047 0.000 2.806 149 V HA 0.130 4.250 4.120 -0.001 0.000 0.239 149 V C 0.810 176.882 176.094 -0.038 0.000 1.113 149 V CA 0.676 62.983 62.300 0.013 0.000 1.137 149 V CB 1.065 32.892 31.823 0.007 0.000 0.865 149 V HN 0.956 nan 8.190 nan 0.000 0.482 150 S N 0.352 115.989 115.700 -0.105 0.000 2.442 150 S HA 0.564 5.033 4.470 -0.001 0.000 0.297 150 S C -0.229 174.300 174.600 -0.118 0.000 1.131 150 S CA -0.396 57.745 58.200 -0.099 0.000 1.092 150 S CB 1.012 64.151 63.200 -0.102 0.000 0.998 150 S HN 0.378 nan 8.310 nan 0.000 0.478 151 R N 3.455 123.913 120.500 -0.071 0.000 2.278 151 R HA 0.317 4.656 4.340 -0.001 0.000 0.322 151 R C -0.122 176.147 176.300 -0.052 0.000 1.058 151 R CA 0.019 56.083 56.100 -0.062 0.000 0.991 151 R CB -0.152 30.134 30.300 -0.023 0.000 1.140 151 R HN 0.740 nan 8.270 nan 0.000 0.518 152 S N 3.607 119.268 115.700 -0.065 0.000 3.371 152 S HA -0.183 4.286 4.470 -0.001 0.000 0.353 152 S C 0.632 175.211 174.600 -0.036 0.000 0.849 152 S CA 0.599 58.770 58.200 -0.048 0.000 1.356 152 S CB -1.194 61.983 63.200 -0.038 0.000 1.217 152 S HN 0.798 nan 8.310 nan 0.000 0.559 153 L N 2.156 123.357 121.223 -0.036 0.000 2.549 153 L HA -0.045 4.294 4.340 -0.001 0.000 0.230 153 L C 1.449 178.306 176.870 -0.021 0.000 1.162 153 L CA 1.026 55.850 54.840 -0.027 0.000 0.834 153 L CB -1.020 41.023 42.059 -0.027 0.000 0.947 153 L HN 1.083 nan 8.230 nan 0.000 0.452 154 T N -0.605 113.935 114.554 -0.022 0.000 4.141 154 T HA -0.135 4.215 4.350 -0.001 0.000 0.352 154 T C 0.105 174.797 174.700 -0.014 0.000 0.756 154 T CA 0.184 62.273 62.100 -0.017 0.000 1.958 154 T CB -1.435 67.425 68.868 -0.014 0.000 1.848 154 T HN 0.143 nan 8.240 nan 0.000 0.872 155 K N 2.561 122.953 120.400 -0.015 0.000 2.361 155 K HA 0.173 4.492 4.320 -0.001 0.000 0.283 155 K C 0.538 177.132 176.600 -0.009 0.000 1.078 155 K CA 0.345 56.624 56.287 -0.012 0.000 1.041 155 K CB 0.070 32.562 32.500 -0.013 0.000 0.932 155 K HN 0.537 nan 8.250 nan 0.000 0.462 156 D N 2.508 122.904 120.400 -0.008 0.000 2.718 156 D HA -0.178 4.462 4.640 -0.001 0.000 0.242 156 D C -0.813 175.483 176.300 -0.006 0.000 1.123 156 D CA 0.586 54.582 54.000 -0.006 0.000 0.690 156 D CB -1.480 39.317 40.800 -0.005 0.000 1.059 156 D HN 0.610 nan 8.370 nan 0.000 0.429 157 K N -0.572 119.824 120.400 -0.007 0.000 5.230 157 K HA -0.253 4.067 4.320 -0.001 0.000 0.331 157 K C 0.215 176.811 176.600 -0.006 0.000 0.863 157 K CA 1.282 57.565 56.287 -0.007 0.000 1.030 157 K CB -0.602 31.895 32.500 -0.005 0.000 1.845 157 K HN 0.678 nan 8.250 nan 0.000 0.404 158 Q N 0.531 120.326 119.800 -0.008 0.000 2.599 158 Q HA 0.232 4.572 4.340 -0.001 0.000 0.248 158 Q C -1.030 174.963 176.000 -0.013 0.000 0.964 158 Q CA -0.801 54.997 55.803 -0.009 0.000 1.011 158 Q CB 1.483 30.217 28.738 -0.007 0.000 1.592 158 Q HN 0.299 nan 8.270 nan 0.000 0.443 159 V N 1.284 121.190 119.914 -0.013 0.000 2.377 159 V HA 0.337 4.457 4.120 -0.001 0.000 0.254 159 V C 0.017 176.096 176.094 -0.025 0.000 1.060 159 V CA 0.080 62.368 62.300 -0.020 0.000 1.068 159 V CB 0.504 32.317 31.823 -0.018 0.000 1.113 159 V HN 0.743 nan 8.190 nan 0.000 0.484 160 E N 6.015 126.195 120.200 -0.034 0.000 2.103 160 E HA 0.395 4.745 4.350 -0.001 0.000 0.254 160 E C -0.556 175.998 176.600 -0.078 0.000 0.940 160 E CA -0.657 55.716 56.400 -0.044 0.000 0.771 160 E CB 1.252 30.931 29.700 -0.035 0.000 1.153 160 E HN 0.945 nan 8.360 nan 0.000 0.428 161 L N 1.619 122.778 121.223 -0.107 0.000 2.275 161 L HA 0.599 4.939 4.340 -0.001 0.000 0.288 161 L C -0.109 176.555 176.870 -0.344 0.000 1.046 161 L CA -0.823 53.896 54.840 -0.201 0.000 0.805 161 L CB 1.108 43.052 42.059 -0.192 0.000 1.193 161 L HN 0.033 nan 8.230 nan 0.000 0.426 162 K N 2.679 122.855 120.400 -0.372 0.000 2.106 162 K HA 0.542 4.861 4.320 -0.001 0.000 0.246 162 K C -1.408 174.751 176.600 -0.735 0.000 0.987 162 K CA -0.619 55.425 56.287 -0.405 0.000 0.904 162 K CB 1.428 33.816 32.500 -0.188 0.000 1.071 162 K HN 0.542 nan 8.250 nan 0.000 0.453 163 Y N -0.092 120.157 120.300 -0.085 0.000 2.570 163 Y HA 0.362 4.912 4.550 -0.001 0.000 0.345 163 Y C -0.049 175.762 175.900 -0.150 0.000 1.014 163 Y CA -0.772 57.244 58.100 -0.140 0.000 1.063 163 Y CB 2.327 40.667 38.460 -0.201 0.000 1.272 163 Y HN 0.402 nan 8.280 nan 0.000 0.477 164 E N 0.764 120.933 120.200 -0.052 0.000 2.375 164 E HA 0.144 4.493 4.350 -0.001 0.000 0.280 164 E C -2.062 174.417 176.600 -0.203 0.000 0.972 164 E CA -0.794 55.549 56.400 -0.095 0.000 0.782 164 E CB 1.648 31.321 29.700 -0.045 0.000 1.229 164 E HN 0.639 nan 8.360 nan 0.000 0.439 165 W N 2.489 123.743 121.300 -0.076 0.000 2.287 165 W HA 0.392 5.052 4.660 -0.001 0.000 0.313 165 W C 0.141 176.518 176.519 -0.237 0.000 1.267 165 W CA -0.321 56.941 57.345 -0.139 0.000 1.201 165 W CB 0.940 30.338 29.460 -0.102 0.000 1.196 165 W HN 0.130 nan 8.180 nan 0.000 0.536 166 V N 0.306 120.116 119.914 -0.173 0.000 3.078 166 V HA 0.432 4.552 4.120 -0.001 0.000 0.311 166 V C -0.870 174.833 176.094 -0.651 0.000 1.138 166 V CA -1.591 60.449 62.300 -0.434 0.000 1.007 166 V CB 1.832 33.266 31.823 -0.649 0.000 1.045 166 V HN 0.530 nan 8.190 nan 0.000 0.432 167 E N 1.638 121.541 120.200 -0.496 0.000 2.035 167 E HA 0.491 4.841 4.350 -0.001 0.000 0.271 167 E C -1.318 175.057 176.600 -0.376 0.000 0.953 167 E CA -0.528 55.644 56.400 -0.380 0.000 0.777 167 E CB 0.538 30.142 29.700 -0.160 0.000 1.104 167 E HN 0.563 nan 8.360 nan 0.000 0.408 168 F N 1.933 121.697 119.950 -0.310 0.000 2.410 168 F HA 0.288 4.814 4.527 -0.001 0.000 0.334 168 F C 0.817 176.553 175.800 -0.108 0.000 1.134 168 F CA -0.241 57.602 58.000 -0.261 0.000 1.227 168 F CB 1.364 40.046 39.000 -0.530 0.000 1.194 168 F HN 0.189 nan 8.300 nan 0.000 0.571 169 T N 3.029 117.718 114.554 0.226 0.000 2.876 169 T HA 0.694 5.044 4.350 -0.001 0.000 0.289 169 T C -0.626 174.209 174.700 0.225 0.000 1.014 169 T CA -0.716 61.499 62.100 0.192 0.000 0.986 169 T CB 1.596 70.543 68.868 0.131 0.000 1.021 169 T HN 0.291 nan 8.240 nan 0.000 0.458 170 L N 2.942 124.296 121.223 0.218 0.000 2.319 170 L HA 0.577 4.917 4.340 -0.001 0.000 0.267 170 L C -1.944 175.024 176.870 0.162 0.000 1.011 170 L CA -2.204 52.760 54.840 0.206 0.000 0.818 170 L CB 1.804 43.998 42.059 0.224 0.000 1.316 170 L HN 0.425 nan 8.230 nan 0.000 0.432 171 P HA 0.201 nan 4.420 nan 0.000 0.205 171 P C 0.006 177.382 177.300 0.127 0.000 1.858 171 P CA -0.238 62.941 63.100 0.131 0.000 0.998 171 P CB 0.786 32.562 31.700 0.125 0.000 1.875 172 E N 0.902 121.181 120.200 0.131 0.000 3.995 172 E HA -0.352 3.997 4.350 -0.001 0.000 0.245 172 E C 1.770 178.441 176.600 0.118 0.000 1.300 172 E CA 2.542 59.019 56.400 0.128 0.000 2.077 172 E CB -1.873 27.904 29.700 0.129 0.000 1.830 172 E HN 0.461 nan 8.360 nan 0.000 0.271 173 G N 3.195 112.064 108.800 0.114 0.000 2.556 173 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.220 173 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.220 173 G C 0.694 175.729 174.900 0.224 0.000 1.156 173 G CA 1.386 46.556 45.100 0.117 0.000 0.766 173 G HN 0.561 nan 8.290 nan 0.000 0.583 174 N N -0.071 118.772 118.700 0.238 0.000 2.374 174 N HA 0.095 4.835 4.740 -0.001 0.000 0.241 174 N C -0.480 175.237 175.510 0.345 0.000 1.262 174 N CA 0.762 53.971 53.050 0.264 0.000 0.880 174 N CB 0.112 38.673 38.487 0.123 0.000 1.105 174 N HN 0.756 nan 8.380 nan 0.000 0.438 175 Y N -2.966 117.322 120.300 -0.021 0.000 2.782 175 Y HA 0.407 4.957 4.550 -0.001 0.000 0.264 175 Y C -1.116 174.761 175.900 -0.038 0.000 1.020 175 Y CA -0.977 57.107 58.100 -0.028 0.000 1.223 175 Y CB -0.080 38.368 38.460 -0.020 0.000 1.137 175 Y HN 0.510 nan 8.280 nan 0.000 0.560 176 S N 1.048 116.693 115.700 -0.091 0.000 2.568 176 S HA 0.263 4.733 4.470 -0.001 0.000 0.293 176 S C 0.830 175.379 174.600 -0.085 0.000 1.089 176 S CA -0.278 57.847 58.200 -0.126 0.000 0.945 176 S CB 1.404 64.502 63.200 -0.171 0.000 1.077 176 S HN 0.788 nan 8.310 nan 0.000 0.485 177 E N 1.259 121.415 120.200 -0.072 0.000 2.208 177 E HA -0.048 4.301 4.350 -0.001 0.000 0.193 177 E C 1.103 177.652 176.600 -0.085 0.000 0.988 177 E CA 1.412 57.770 56.400 -0.070 0.000 0.828 177 E CB -0.333 29.336 29.700 -0.051 0.000 0.763 177 E HN 0.520 nan 8.360 nan 0.000 0.478 178 T N 1.298 115.795 114.554 -0.095 0.000 2.755 178 T HA -0.033 4.316 4.350 -0.001 0.000 0.251 178 T C 1.742 176.356 174.700 -0.142 0.000 1.044 178 T CA 1.111 63.148 62.100 -0.105 0.000 1.154 178 T CB -0.190 68.613 68.868 -0.108 0.000 0.866 178 T HN 0.170 nan 8.240 nan 0.000 0.416 179 M N 1.558 121.049 119.600 -0.181 0.000 2.460 179 M HA -0.070 4.410 4.480 -0.001 0.000 0.263 179 M C 1.526 177.697 176.300 -0.216 0.000 1.071 179 M CA 1.223 56.362 55.300 -0.269 0.000 1.096 179 M CB -0.637 31.778 32.600 -0.308 0.000 1.408 179 M HN 0.177 nan 8.290 nan 0.000 0.463 180 T N 1.485 115.954 114.554 -0.142 0.000 2.951 180 T HA -0.038 4.311 4.350 -0.001 0.000 0.268 180 T C 1.783 176.401 174.700 -0.136 0.000 1.073 180 T CA 0.845 62.881 62.100 -0.106 0.000 1.134 180 T CB -0.057 68.761 68.868 -0.083 0.000 0.884 180 T HN 0.290 nan 8.240 nan 0.000 0.479 181 I N 2.260 122.740 120.570 -0.150 0.000 2.133 181 I HA -0.086 4.083 4.170 -0.001 0.000 0.238 181 I C 2.032 178.132 176.117 -0.029 0.000 1.074 181 I CA 1.353 62.570 61.300 -0.137 0.000 1.342 181 I CB -1.455 36.494 38.000 -0.084 0.000 1.053 181 I HN 0.181 nan 8.210 nan 0.000 0.404 182 D N 0.866 121.228 120.400 -0.063 0.000 2.158 182 D HA -0.191 4.449 4.640 -0.001 0.000 0.197 182 D C 2.253 178.633 176.300 0.133 0.000 0.995 182 D CA 0.773 54.758 54.000 -0.024 0.000 0.846 182 D CB -0.130 40.448 40.800 -0.370 0.000 0.941 182 D HN 0.091 nan 8.370 nan 0.000 0.456 183 L N -0.131 121.120 121.223 0.047 0.000 2.056 183 L HA -0.047 4.292 4.340 -0.001 0.000 0.207 183 L C 2.133 179.141 176.870 0.230 0.000 1.078 183 L CA 1.448 56.407 54.840 0.197 0.000 0.749 183 L CB -0.804 41.320 42.059 0.108 0.000 0.901 183 L HN 0.185 nan 8.230 nan 0.000 0.433 184 M N -0.755 118.952 119.600 0.178 0.000 2.067 184 M HA -0.228 4.252 4.480 -0.001 0.000 0.260 184 M C 1.963 178.461 176.300 0.330 0.000 1.069 184 M CA 1.572 57.051 55.300 0.298 0.000 1.117 184 M CB -0.593 32.010 32.600 0.005 0.000 1.334 184 M HN 0.201 nan 8.290 nan 0.000 0.407 185 N N 0.595 119.482 118.700 0.313 0.000 2.137 185 N HA -0.187 4.552 4.740 -0.001 0.000 0.190 185 N C 1.439 177.048 175.510 0.164 0.000 1.017 185 N CA 1.461 54.652 53.050 0.235 0.000 0.859 185 N CB -0.578 38.044 38.487 0.225 0.000 1.002 185 N HN 0.347 nan 8.380 nan 0.000 0.428 186 N N 0.655 119.484 118.700 0.214 0.000 2.069 186 N HA -0.089 4.651 4.740 -0.001 0.000 0.191 186 N C 1.199 176.777 175.510 0.113 0.000 1.031 186 N CA 1.708 54.852 53.050 0.156 0.000 0.852 186 N CB -0.283 38.339 38.487 0.225 0.000 1.018 186 N HN 0.218 nan 8.380 nan 0.000 0.423 187 A N -0.733 122.164 122.820 0.127 0.000 2.238 187 A HA 0.200 4.520 4.320 -0.001 0.000 0.208 187 A C 1.950 179.461 177.584 -0.121 0.000 1.177 187 A CA 0.058 52.151 52.037 0.093 0.000 0.804 187 A CB -0.438 18.668 19.000 0.176 0.000 0.823 187 A HN 0.373 nan 8.150 nan 0.000 0.482 188 I N -1.420 119.017 120.570 -0.221 0.000 2.500 188 I HA -0.117 4.052 4.170 -0.001 0.000 0.252 188 I C 2.158 178.372 176.117 0.161 0.000 1.142 188 I CA 0.694 61.852 61.300 -0.236 0.000 1.451 188 I CB 0.108 38.015 38.000 -0.154 0.000 1.093 188 I HN 0.172 nan 8.210 nan 0.000 0.430 189 V N 0.070 120.064 119.914 0.134 0.000 2.500 189 V HA -0.137 3.982 4.120 -0.001 0.000 0.243 189 V C 2.222 178.430 176.094 0.191 0.000 1.039 189 V CA 1.345 63.750 62.300 0.174 0.000 1.053 189 V CB -0.204 31.655 31.823 0.059 0.000 0.695 189 V HN 0.327 nan 8.190 nan 0.000 0.463 190 E N -0.730 119.552 120.200 0.137 0.000 2.333 190 E HA -0.281 4.069 4.350 -0.001 0.000 0.198 190 E C 1.928 178.594 176.600 0.111 0.000 1.007 190 E CA 1.276 57.741 56.400 0.109 0.000 0.845 190 E CB -0.017 29.738 29.700 0.092 0.000 0.766 190 E HN 0.796 nan 8.360 nan 0.000 0.507 191 H N -0.803 118.393 119.070 0.210 0.000 2.317 191 H HA -0.157 4.398 4.556 -0.001 0.000 0.304 191 H C 1.920 177.367 175.328 0.199 0.000 1.067 191 H CA 1.761 57.948 56.048 0.232 0.000 1.352 191 H CB -0.481 29.523 29.762 0.403 0.000 1.398 191 H HN 0.190 nan 8.280 nan 0.000 0.510 192 Y N 1.125 121.296 120.300 -0.215 0.000 2.139 192 Y HA -0.246 4.303 4.550 -0.001 0.000 0.282 192 Y C 2.023 177.858 175.900 -0.108 0.000 1.179 192 Y CA 2.038 60.075 58.100 -0.105 0.000 1.161 192 Y CB -0.488 38.027 38.460 0.092 0.000 0.970 192 Y HN 0.287 nan 8.280 nan 0.000 0.511 193 L N 0.157 121.338 121.223 -0.069 0.000 2.456 193 L HA -0.163 4.176 4.340 -0.001 0.000 0.224 193 L C 2.370 179.135 176.870 -0.175 0.000 1.148 193 L CA 1.440 56.198 54.840 -0.137 0.000 0.825 193 L CB -0.399 41.664 42.059 0.006 0.000 0.937 193 L HN 0.243 nan 8.230 nan 0.000 0.450 194 K N -1.218 119.058 120.400 -0.206 0.000 2.313 194 K HA 0.046 4.366 4.320 -0.001 0.000 0.197 194 K C 1.534 178.016 176.600 -0.195 0.000 1.061 194 K CA 0.343 56.529 56.287 -0.168 0.000 0.980 194 K CB 0.847 33.276 32.500 -0.118 0.000 0.888 194 K HN 0.022 nan 8.250 nan 0.000 0.502 195 V N -1.581 118.157 119.914 -0.294 0.000 3.193 195 V HA 0.103 4.223 4.120 -0.001 0.000 0.237 195 V C 1.656 177.634 176.094 -0.194 0.000 1.447 195 V CA 0.857 63.038 62.300 -0.198 0.000 1.227 195 V CB 0.865 32.637 31.823 -0.084 0.000 1.040 195 V HN 0.396 nan 8.190 nan 0.000 0.458 196 G N 1.896 110.539 108.800 -0.262 0.000 2.511 196 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.216 196 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.216 196 G C 1.433 176.159 174.900 -0.289 0.000 1.218 196 G CA 1.411 46.416 45.100 -0.159 0.000 0.788 196 G HN 0.606 nan 8.290 nan 0.000 0.560 197 R N -0.057 119.991 120.500 -0.753 0.000 2.120 197 R HA -0.025 4.315 4.340 -0.001 0.000 0.234 197 R C 2.246 178.410 176.300 -0.226 0.000 1.123 197 R CA 1.613 57.419 56.100 -0.490 0.000 0.975 197 R CB -0.432 29.493 30.300 -0.624 0.000 0.866 197 R HN 0.311 nan 8.270 nan 0.000 0.446 198 Q N 0.603 120.265 119.800 -0.229 0.000 2.291 198 Q HA -0.011 4.329 4.340 -0.001 0.000 0.205 198 Q C 0.562 176.507 176.000 -0.092 0.000 0.970 198 Q CA 0.831 56.553 55.803 -0.135 0.000 0.876 198 Q CB -0.187 28.476 28.738 -0.125 0.000 0.935 198 Q HN 0.495 nan 8.270 nan 0.000 0.455 199 N N -0.535 118.111 118.700 -0.090 0.000 2.389 199 N HA 0.171 4.910 4.740 -0.001 0.000 0.260 199 N C 0.272 175.755 175.510 -0.044 0.000 1.191 199 N CA 0.622 53.637 53.050 -0.058 0.000 0.885 199 N CB 1.350 39.807 38.487 -0.050 0.000 1.162 199 N HN 0.408 nan 8.380 nan 0.000 0.512 200 G N -0.330 108.446 108.800 -0.041 0.000 2.213 200 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.226 200 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.226 200 G C 0.115 175.029 174.900 0.023 0.000 0.992 200 G CA -0.271 44.821 45.100 -0.014 0.000 0.632 200 G HN 0.179 nan 8.290 nan 0.000 0.511 201 V N 2.821 122.764 119.914 0.049 0.000 2.521 201 V HA 0.421 4.541 4.120 -0.001 0.000 0.286 201 V C 1.335 177.604 176.094 0.292 0.000 1.034 201 V CA -0.111 62.279 62.300 0.151 0.000 1.045 201 V CB 1.189 33.136 31.823 0.206 0.000 0.974 201 V HN 0.371 nan 8.190 nan 0.000 0.480 202 L N 4.286 125.615 121.223 0.178 0.000 2.453 202 L HA 0.243 4.583 4.340 -0.001 0.000 0.261 202 L C 1.652 178.562 176.870 0.067 0.000 1.179 202 L CA -0.155 54.772 54.840 0.144 0.000 0.813 202 L CB 0.437 42.529 42.059 0.055 0.000 1.110 202 L HN 0.681 nan 8.230 nan 0.000 0.466 203 E N 0.309 120.507 120.200 -0.002 0.000 2.204 203 E HA -0.143 4.206 4.350 -0.001 0.000 0.194 203 E C 1.724 178.124 176.600 -0.334 0.000 0.989 203 E CA 1.402 57.645 56.400 -0.262 0.000 0.824 203 E CB 0.028 29.650 29.700 -0.130 0.000 0.756 203 E HN 0.755 nan 8.360 nan 0.000 0.477 204 S N 0.744 116.356 115.700 -0.147 0.000 2.607 204 S HA -0.025 4.445 4.470 -0.001 0.000 0.224 204 S C 0.551 175.126 174.600 -0.043 0.000 0.969 204 S CA 0.247 58.403 58.200 -0.074 0.000 0.927 204 S CB 0.139 63.335 63.200 -0.006 0.000 0.772 204 S HN 0.024 nan 8.310 nan 0.000 0.533 205 D N 1.049 121.414 120.400 -0.059 0.000 2.892 205 D HA 0.315 4.955 4.640 -0.001 0.000 0.291 205 D C 0.795 177.091 176.300 -0.007 0.000 1.341 205 D CA -0.364 53.623 54.000 -0.022 0.000 0.844 205 D CB 0.349 41.153 40.800 0.006 0.000 1.093 205 D HN 0.234 nan 8.370 nan 0.000 0.480 206 I N 0.699 121.254 120.570 -0.026 0.000 2.133 206 I HA -0.076 4.093 4.170 -0.001 0.000 0.238 206 I C 1.960 178.099 176.117 0.036 0.000 1.074 206 I CA 1.854 63.124 61.300 -0.049 0.000 1.342 206 I CB -0.688 37.240 38.000 -0.119 0.000 1.053 206 I HN 0.365 nan 8.210 nan 0.000 0.404 207 G N 0.218 109.056 108.800 0.062 0.000 3.110 207 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.238 207 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.238 207 G C 0.126 174.995 174.900 -0.051 0.000 1.647 207 G CA 0.076 45.189 45.100 0.022 0.000 1.146 207 G HN 0.493 nan 8.290 nan 0.000 0.545 208 V N -0.361 119.503 119.914 -0.083 0.000 2.470 208 V HA 0.729 4.848 4.120 -0.001 0.000 0.276 208 V C 0.138 176.052 176.094 -0.300 0.000 1.040 208 V CA 0.096 62.273 62.300 -0.205 0.000 1.008 208 V CB 1.295 33.013 31.823 -0.175 0.000 0.990 208 V HN 0.774 nan 8.190 nan 0.000 0.477 209 K N 4.873 125.041 120.400 -0.386 0.000 2.553 209 K HA 0.480 4.799 4.320 -0.001 0.000 0.250 209 K C -1.758 174.658 176.600 -0.307 0.000 0.953 209 K CA -0.527 55.566 56.287 -0.324 0.000 0.800 209 K CB 2.049 34.428 32.500 -0.202 0.000 1.243 209 K HN 0.702 nan 8.250 nan 0.000 0.435 210 F N 2.787 122.745 119.950 0.013 0.000 2.313 210 F HA 0.242 4.769 4.527 -0.001 0.000 0.369 210 F C 0.969 176.780 175.800 0.018 0.000 1.109 210 F CA -0.655 57.354 58.000 0.015 0.000 1.132 210 F CB 0.886 39.883 39.000 -0.005 0.000 1.291 210 F HN 0.311 nan 8.300 nan 0.000 0.496 211 D N 0.592 121.100 120.400 0.180 0.000 2.549 211 D HA 0.290 4.930 4.640 -0.001 0.000 0.270 211 D C 0.881 177.277 176.300 0.160 0.000 1.181 211 D CA -0.018 54.072 54.000 0.150 0.000 1.070 211 D CB 1.995 42.894 40.800 0.166 0.000 1.154 211 D HN 0.491 nan 8.370 nan 0.000 0.602 212 T N -2.973 111.658 114.554 0.129 0.000 3.041 212 T HA 0.146 4.495 4.350 -0.001 0.000 0.276 212 T C 0.642 175.373 174.700 0.053 0.000 0.948 212 T CA -0.399 61.753 62.100 0.087 0.000 0.885 212 T CB 0.411 69.287 68.868 0.012 0.000 1.175 212 T HN 0.438 nan 8.240 nan 0.000 0.529 213 R N 1.161 121.721 120.500 0.100 0.000 2.643 213 R HA 0.510 4.850 4.340 -0.001 0.000 0.272 213 R C -0.743 175.564 176.300 0.011 0.000 0.995 213 R CA -0.774 55.364 56.100 0.062 0.000 1.032 213 R CB 0.498 30.781 30.300 -0.028 0.000 1.126 213 R HN 0.015 nan 8.270 nan 0.000 0.505 214 N N 1.723 120.356 118.700 -0.111 0.000 2.420 214 N HA 0.007 4.747 4.740 -0.001 0.000 0.262 214 N C -0.176 175.258 175.510 -0.126 0.000 1.144 214 N CA -0.145 52.706 53.050 -0.332 0.000 0.952 214 N CB 0.245 38.253 38.487 -0.799 0.000 1.081 214 N HN 0.536 nan 8.380 nan 0.000 0.480 215 F N 2.440 122.302 119.950 -0.146 0.000 2.179 215 F HA 0.200 4.726 4.527 -0.001 0.000 0.292 215 F C 2.088 177.898 175.800 0.017 0.000 1.089 215 F CA 0.600 58.528 58.000 -0.121 0.000 1.295 215 F CB -0.013 38.825 39.000 -0.269 0.000 1.041 215 F HN 0.443 nan 8.300 nan 0.000 0.487 216 R N 0.428 120.983 120.500 0.091 0.000 2.366 216 R HA -0.031 4.309 4.340 -0.001 0.000 0.201 216 R C -0.415 175.855 176.300 -0.051 0.000 1.057 216 R CA 0.050 56.074 56.100 -0.126 0.000 1.086 216 R CB -0.666 29.272 30.300 -0.604 0.000 0.914 216 R HN 0.066 nan 8.270 nan 0.000 0.476 217 L N -0.185 121.039 121.223 0.003 0.000 2.265 217 L HA 0.266 4.606 4.340 -0.001 0.000 0.288 217 L C 1.124 178.023 176.870 0.048 0.000 1.058 217 L CA 0.813 55.645 54.840 -0.013 0.000 0.809 217 L CB 1.440 43.424 42.059 -0.125 0.000 1.179 217 L HN 0.367 nan 8.230 nan 0.000 0.429 218 G N 3.773 112.610 108.800 0.062 0.000 2.259 218 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.217 218 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.217 218 G C 0.367 175.329 174.900 0.103 0.000 1.001 218 G CA -0.031 45.104 45.100 0.059 0.000 0.627 218 G HN 0.501 nan 8.290 nan 0.000 0.501 219 F N 3.095 123.030 119.950 -0.025 0.000 2.629 219 F HA 0.443 4.969 4.527 -0.001 0.000 0.377 219 F C 0.314 176.092 175.800 -0.038 0.000 1.101 219 F CA 0.385 58.370 58.000 -0.025 0.000 1.301 219 F CB 0.613 39.598 39.000 -0.025 0.000 1.062 219 F HN 0.102 nan 8.300 nan 0.000 0.583 220 D N 8.158 128.281 120.400 -0.461 0.000 2.278 220 D HA 0.224 4.863 4.640 -0.001 0.000 0.245 220 D C -1.806 173.950 176.300 -0.906 0.000 1.052 220 D CA -1.804 51.908 54.000 -0.479 0.000 0.834 220 D CB 2.334 42.938 40.800 -0.326 0.000 1.194 220 D HN 0.279 nan 8.370 nan 0.000 0.481 221 P HA -0.086 nan 4.420 nan 0.000 0.223 221 P C 1.323 178.457 177.300 -0.278 0.000 1.151 221 P CA 0.695 63.599 63.100 -0.328 0.000 0.787 221 P CB 0.328 32.000 31.700 -0.047 0.000 0.788 222 V N -4.032 115.724 119.914 -0.262 0.000 3.125 222 V HA 0.056 4.176 4.120 -0.001 0.000 0.249 222 V C 2.030 177.994 176.094 -0.216 0.000 1.113 222 V CA 1.271 63.458 62.300 -0.188 0.000 1.106 222 V CB -1.763 29.985 31.823 -0.124 0.000 0.768 222 V HN -0.046 nan 8.190 nan 0.000 0.468 223 T N 0.928 115.306 114.554 -0.294 0.000 2.942 223 T HA 0.216 4.565 4.350 -0.001 0.000 0.265 223 T C 1.710 176.246 174.700 -0.274 0.000 1.062 223 T CA 1.478 63.416 62.100 -0.270 0.000 1.139 223 T CB -0.480 68.216 68.868 -0.286 0.000 0.883 223 T HN 1.242 nan 8.240 nan 0.000 0.468 224 G N 1.134 109.677 108.800 -0.429 0.000 2.155 224 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.257 224 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.257 224 G C -0.047 174.808 174.900 -0.075 0.000 0.983 224 G CA 0.209 45.142 45.100 -0.277 0.000 0.676 224 G HN 0.517 nan 8.290 nan 0.000 0.528 225 L N -0.871 120.214 121.223 -0.230 0.000 2.415 225 L HA 0.563 4.903 4.340 -0.001 0.000 0.256 225 L C 0.346 177.213 176.870 -0.005 0.000 1.010 225 L CA -1.463 53.379 54.840 0.005 0.000 0.826 225 L CB 2.215 44.242 42.059 -0.054 0.000 1.405 225 L HN -0.117 nan 8.230 nan 0.000 0.410 226 V N 2.462 122.424 119.914 0.081 0.000 2.439 226 V HA 0.050 4.170 4.120 -0.001 0.000 0.271 226 V C 1.222 177.273 176.094 -0.072 0.000 1.040 226 V CA -0.150 62.166 62.300 0.026 0.000 1.002 226 V CB 1.099 32.892 31.823 -0.050 0.000 1.000 226 V HN 0.724 nan 8.190 nan 0.000 0.477 227 M N 5.387 124.939 119.600 -0.080 0.000 2.200 227 M HA 0.031 4.511 4.480 -0.001 0.000 0.265 227 M C -0.534 175.710 176.300 -0.093 0.000 1.066 227 M CA 1.551 56.782 55.300 -0.114 0.000 1.127 227 M CB -1.538 30.985 32.600 -0.130 0.000 1.379 227 M HN 0.463 nan 8.290 nan 0.000 0.420 228 P HA 0.315 nan 4.420 nan 0.000 0.254 228 P C 0.578 177.837 177.300 -0.068 0.000 1.620 228 P CA 0.311 63.378 63.100 -0.056 0.000 1.050 228 P CB -0.013 31.667 31.700 -0.033 0.000 1.539 229 G N -0.670 108.069 108.800 -0.101 0.000 2.205 229 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.269 229 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.269 229 G C 0.145 174.960 174.900 -0.141 0.000 0.977 229 G CA 0.309 45.342 45.100 -0.112 0.000 0.652 229 G HN 0.382 nan 8.290 nan 0.000 0.539 230 V N -0.000 119.817 119.914 -0.161 0.000 2.623 230 V HA 0.477 4.597 4.120 -0.001 0.000 0.304 230 V C -0.112 175.875 176.094 -0.178 0.000 1.054 230 V CA -1.564 60.653 62.300 -0.139 0.000 0.882 230 V CB 1.484 33.279 31.823 -0.048 0.000 1.002 230 V HN 0.238 nan 8.190 nan 0.000 0.424 231 Y N 1.650 121.887 120.300 -0.105 0.000 2.544 231 Y HA 0.100 4.649 4.550 -0.001 0.000 0.330 231 Y C 1.590 177.365 175.900 -0.208 0.000 1.136 231 Y CA 0.020 57.982 58.100 -0.231 0.000 1.417 231 Y CB 0.365 38.514 38.460 -0.520 0.000 1.229 231 Y HN 0.640 nan 8.280 nan 0.000 0.532 232 T N 3.237 117.792 114.554 0.002 0.000 2.758 232 T HA -0.141 4.209 4.350 -0.001 0.000 0.249 232 T C 0.589 175.286 174.700 -0.005 0.000 1.011 232 T CA 0.019 62.119 62.100 0.001 0.000 1.301 232 T CB -0.784 68.099 68.868 0.025 0.000 0.992 232 T HN 0.531 nan 8.240 nan 0.000 0.549 233 N N 3.023 121.711 118.700 -0.021 0.000 3.117 233 N HA 0.055 4.794 4.740 -0.001 0.000 0.323 233 N C -0.189 175.293 175.510 -0.046 0.000 1.245 233 N CA -0.050 52.977 53.050 -0.040 0.000 1.191 233 N CB 0.161 38.627 38.487 -0.036 0.000 1.451 233 N HN 0.502 nan 8.380 nan 0.000 0.555 234 E N 0.369 120.557 120.200 -0.019 0.000 2.218 234 E HA 0.509 4.858 4.350 -0.001 0.000 0.263 234 E C -0.994 175.479 176.600 -0.212 0.000 0.879 234 E CA -0.834 55.506 56.400 -0.101 0.000 0.762 234 E CB 1.311 30.987 29.700 -0.040 0.000 1.166 234 E HN 0.329 nan 8.360 nan 0.000 0.415 235 A N 3.960 126.574 122.820 -0.343 0.000 2.511 235 A HA 0.262 4.582 4.320 -0.001 0.000 0.242 235 A C -0.427 176.600 177.584 -0.929 0.000 1.069 235 A CA 0.254 52.039 52.037 -0.421 0.000 0.763 235 A CB -0.107 18.691 19.000 -0.337 0.000 1.001 235 A HN 0.679 nan 8.150 nan 0.000 0.498 236 F N 2.572 122.284 119.950 -0.397 0.000 2.881 236 F HA 0.263 4.790 4.527 -0.001 0.000 0.343 236 F C 1.125 176.781 175.800 -0.240 0.000 1.233 236 F CA 0.266 58.007 58.000 -0.432 0.000 1.262 236 F CB -0.161 38.567 39.000 -0.454 0.000 0.980 236 F HN 0.904 nan 8.300 nan 0.000 0.506 237 H N -2.118 116.948 119.070 -0.006 0.000 1.562 237 H HA -0.199 4.356 4.556 -0.001 0.000 0.090 237 H C -1.997 173.415 175.328 0.139 0.000 0.613 237 H CA 0.995 57.072 56.048 0.050 0.000 1.889 237 H CB -2.488 27.290 29.762 0.026 0.000 2.240 237 H HN 0.037 nan 8.280 nan 0.000 0.959 238 P HA 0.165 nan 4.420 nan 0.000 0.274 238 P C -0.860 176.705 177.300 0.442 0.000 1.291 238 P CA 0.122 63.436 63.100 0.357 0.000 0.815 238 P CB -0.034 31.913 31.700 0.412 0.000 0.897 239 D N 3.680 124.243 120.400 0.271 0.000 2.586 239 D HA -0.064 4.575 4.640 -0.001 0.000 0.234 239 D C 0.853 177.370 176.300 0.362 0.000 1.132 239 D CA 0.522 54.663 54.000 0.235 0.000 0.860 239 D CB -0.020 40.844 40.800 0.108 0.000 1.159 239 D HN 0.286 nan 8.370 nan 0.000 0.490 240 I N 1.373 122.168 120.570 0.374 0.000 3.138 240 I HA 0.132 4.302 4.170 -0.001 0.000 0.288 240 I C 0.627 176.955 176.117 0.352 0.000 1.148 240 I CA -0.528 61.036 61.300 0.439 0.000 1.315 240 I CB 0.387 38.537 38.000 0.249 0.000 1.426 240 I HN 0.217 nan 8.210 nan 0.000 0.615 241 I N 4.410 125.183 120.570 0.340 0.000 2.362 241 I HA 0.370 4.540 4.170 -0.001 0.000 0.289 241 I C -0.647 175.503 176.117 0.054 0.000 0.994 241 I CA -0.490 60.922 61.300 0.185 0.000 1.158 241 I CB 1.225 39.340 38.000 0.191 0.000 1.315 241 I HN 0.328 nan 8.210 nan 0.000 0.451 242 L N 7.553 128.723 121.223 -0.088 0.000 2.307 242 L HA 0.686 5.026 4.340 -0.001 0.000 0.284 242 L C -0.663 176.146 176.870 -0.101 0.000 1.023 242 L CA -0.571 54.179 54.840 -0.149 0.000 0.810 242 L CB 1.343 43.217 42.059 -0.308 0.000 1.231 242 L HN 0.444 nan 8.230 nan 0.000 0.423 243 L N 3.686 124.914 121.223 0.009 0.000 2.513 243 L HA 0.677 5.016 4.340 -0.001 0.000 0.261 243 L C -2.886 174.023 176.870 0.065 0.000 0.945 243 L CA -1.489 53.368 54.840 0.027 0.000 0.848 243 L CB 2.577 44.640 42.059 0.008 0.000 1.334 243 L HN 0.301 nan 8.230 nan 0.000 0.407 244 P HA 0.329 nan 4.420 nan 0.000 0.307 244 P C 0.532 177.333 177.300 -0.832 0.000 1.450 244 P CA -0.224 62.454 63.100 -0.703 0.000 1.026 244 P CB 2.135 33.581 31.700 -0.425 0.000 1.040 245 G N 2.469 110.459 108.800 -1.349 0.000 2.302 245 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.263 245 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.263 245 G C 0.443 174.837 174.900 -0.843 0.000 0.995 245 G CA 0.753 45.333 45.100 -0.867 0.000 0.622 245 G HN 0.791 nan 8.290 nan 0.000 0.538 246 C N -1.965 116.974 119.300 -0.601 0.000 3.462 246 C HA 1.112 5.571 4.460 -0.001 0.000 0.298 246 C C 1.033 175.842 174.990 -0.301 0.000 3.205 246 C CA 0.000 58.703 59.018 -0.525 0.000 1.845 246 C CB 1.288 28.775 27.740 -0.421 0.000 3.397 246 C HN 2.149 nan 8.230 nan 0.000 0.473 247 G N -1.106 107.519 108.800 -0.291 0.000 2.322 247 G HA2 0.602 4.561 3.960 -0.001 0.000 0.295 247 G HA3 0.602 4.561 3.960 -0.001 0.000 0.295 247 G C -1.191 173.710 174.900 0.001 0.000 1.369 247 G CA 0.175 45.214 45.100 -0.102 0.000 0.821 247 G HN 1.914 nan 8.290 nan 0.000 0.536 248 V N -2.336 117.635 119.914 0.095 0.000 3.234 248 V HA 0.963 5.083 4.120 -0.001 0.000 0.317 248 V C -0.639 175.466 176.094 0.019 0.000 1.147 248 V CA -0.639 61.708 62.300 0.078 0.000 1.037 248 V CB 2.038 33.825 31.823 -0.060 0.000 1.148 248 V HN 1.081 nan 8.190 nan 0.000 0.455 249 D N -0.862 119.367 120.400 -0.285 0.000 2.548 249 D HA 0.422 5.061 4.640 -0.001 0.000 0.214 249 D C -1.137 174.925 176.300 -0.397 0.000 1.345 249 D CA -0.333 53.496 54.000 -0.285 0.000 0.945 249 D CB 1.036 41.702 40.800 -0.224 0.000 1.499 249 D HN 0.436 nan 8.370 nan 0.000 0.579 250 F N 2.498 122.538 119.950 0.149 0.000 2.850 250 F HA 0.233 4.759 4.527 -0.001 0.000 0.306 250 F C 2.088 178.024 175.800 0.227 0.000 1.162 250 F CA -0.499 57.639 58.000 0.229 0.000 1.327 250 F CB 1.014 40.157 39.000 0.239 0.000 0.953 250 F HN 0.373 nan 8.300 nan 0.000 0.507 251 T N -0.786 113.876 114.554 0.179 0.000 2.929 251 T HA -0.144 4.206 4.350 -0.001 0.000 0.271 251 T C 0.812 175.478 174.700 -0.056 0.000 1.085 251 T CA 1.464 63.574 62.100 0.017 0.000 1.125 251 T CB -0.258 68.505 68.868 -0.175 0.000 0.874 251 T HN 0.307 nan 8.240 nan 0.000 0.494 252 H N 0.009 119.196 119.070 0.195 0.000 2.716 252 H HA 0.526 5.082 4.556 -0.001 0.000 0.230 252 H C -0.734 174.774 175.328 0.301 0.000 1.401 252 H CA -0.293 55.892 56.048 0.229 0.000 1.168 252 H CB 0.302 30.125 29.762 0.102 0.000 1.935 252 H HN 0.109 nan 8.280 nan 0.000 0.538 253 S N 0.004 115.967 115.700 0.439 0.000 2.556 253 S HA 0.425 4.894 4.470 -0.001 0.000 0.271 253 S C 0.546 175.314 174.600 0.281 0.000 1.135 253 S CA -0.632 57.812 58.200 0.407 0.000 0.858 253 S CB 1.745 65.244 63.200 0.499 0.000 1.114 253 S HN 0.469 nan 8.310 nan 0.000 0.468 254 R N 2.131 122.739 120.500 0.179 0.000 2.362 254 R HA 0.348 4.687 4.340 -0.001 0.000 0.227 254 R C 1.294 177.569 176.300 -0.042 0.000 0.905 254 R CA 0.067 56.196 56.100 0.048 0.000 1.067 254 R CB -0.072 30.229 30.300 0.003 0.000 1.078 254 R HN 0.580 nan 8.270 nan 0.000 0.516 255 L N 0.667 121.865 121.223 -0.043 0.000 2.265 255 L HA -0.176 4.164 4.340 -0.001 0.000 0.215 255 L C 2.316 178.862 176.870 -0.541 0.000 1.117 255 L CA 1.364 56.065 54.840 -0.232 0.000 0.782 255 L CB -0.360 41.593 42.059 -0.178 0.000 0.914 255 L HN 0.262 nan 8.230 nan 0.000 0.441 256 S N -0.872 114.455 115.700 -0.620 0.000 2.419 256 S HA -0.207 4.262 4.470 -0.001 0.000 0.235 256 S C 1.695 176.103 174.600 -0.320 0.000 1.019 256 S CA 1.299 59.114 58.200 -0.642 0.000 0.982 256 S CB -0.477 62.693 63.200 -0.050 0.000 0.789 256 S HN 0.505 nan 8.310 nan 0.000 0.490 257 N N 0.996 119.560 118.700 -0.226 0.000 2.216 257 N HA 0.034 4.774 4.740 -0.001 0.000 0.183 257 N C 1.774 177.183 175.510 -0.167 0.000 1.017 257 N CA 0.913 53.863 53.050 -0.166 0.000 0.861 257 N CB -0.273 38.138 38.487 -0.126 0.000 0.986 257 N HN 0.292 nan 8.380 nan 0.000 0.428 258 L N 1.809 122.910 121.223 -0.202 0.000 2.042 258 L HA -0.098 4.242 4.340 -0.001 0.000 0.210 258 L C 1.969 178.721 176.870 -0.197 0.000 1.076 258 L CA 1.387 56.116 54.840 -0.185 0.000 0.749 258 L CB -0.812 41.118 42.059 -0.214 0.000 0.893 258 L HN 0.176 nan 8.230 nan 0.000 0.432 259 L N -0.273 120.778 121.223 -0.287 0.000 2.291 259 L HA 0.020 4.360 4.340 -0.001 0.000 0.214 259 L C 1.435 178.233 176.870 -0.119 0.000 1.120 259 L CA 0.731 55.425 54.840 -0.243 0.000 0.799 259 L CB -0.720 41.111 42.059 -0.381 0.000 0.925 259 L HN 0.538 nan 8.230 nan 0.000 0.446 260 G N 1.213 109.938 108.800 -0.124 0.000 2.212 260 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.255 260 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.255 260 G C -0.133 174.751 174.900 -0.026 0.000 1.062 260 G CA -0.051 45.021 45.100 -0.047 0.000 0.815 260 G HN 0.321 nan 8.290 nan 0.000 0.497 261 I N -0.368 120.111 120.570 -0.150 0.000 2.436 261 I HA 0.704 4.873 4.170 -0.001 0.000 0.289 261 I C 0.221 176.325 176.117 -0.021 0.000 1.010 261 I CA -0.997 60.173 61.300 -0.218 0.000 1.098 261 I CB 2.088 39.739 38.000 -0.581 0.000 1.266 261 I HN 0.167 nan 8.210 nan 0.000 0.434 262 R N 5.468 125.965 120.500 -0.006 0.000 2.604 262 R HA 0.394 4.734 4.340 -0.001 0.000 0.281 262 R C -1.207 174.969 176.300 -0.207 0.000 1.020 262 R CA -0.860 55.131 56.100 -0.182 0.000 0.899 262 R CB 2.177 32.379 30.300 -0.162 0.000 1.205 262 R HN 0.595 nan 8.270 nan 0.000 0.450 263 K N 2.998 123.068 120.400 -0.550 0.000 2.484 263 K HA -0.056 4.264 4.320 -0.001 0.000 0.280 263 K C 1.046 177.500 176.600 -0.243 0.000 1.013 263 K CA 0.297 56.332 56.287 -0.420 0.000 1.029 263 K CB 0.778 32.941 32.500 -0.562 0.000 0.902 263 K HN 0.499 nan 8.250 nan 0.000 0.481 264 R N 1.927 122.340 120.500 -0.146 0.000 2.189 264 R HA -0.155 4.184 4.340 -0.001 0.000 0.223 264 R C 0.153 176.385 176.300 -0.113 0.000 1.092 264 R CA 1.361 57.413 56.100 -0.080 0.000 0.989 264 R CB 0.244 30.543 30.300 -0.001 0.000 0.876 264 R HN 0.555 nan 8.270 nan 0.000 0.457 265 Q N -0.615 119.088 119.800 -0.163 0.000 2.607 265 Q HA 0.289 4.628 4.340 -0.001 0.000 0.247 265 Q C -2.323 173.580 176.000 -0.161 0.000 1.033 265 Q CA -1.807 53.920 55.803 -0.128 0.000 0.769 265 Q CB 1.778 30.463 28.738 -0.088 0.000 1.169 265 Q HN -0.034 nan 8.270 nan 0.000 0.508 266 P HA 0.071 nan 4.420 nan 0.000 0.257 266 P C -0.243 176.960 177.300 -0.162 0.000 1.281 266 P CA 0.182 63.115 63.100 -0.279 0.000 0.826 266 P CB 0.052 31.524 31.700 -0.381 0.000 1.237 267 F N -0.411 119.468 119.950 -0.119 0.000 2.743 267 F HA 0.160 4.687 4.527 -0.001 0.000 0.297 267 F C 1.475 177.227 175.800 -0.080 0.000 1.131 267 F CA -0.300 57.649 58.000 -0.085 0.000 1.426 267 F CB 0.151 39.113 39.000 -0.062 0.000 1.116 267 F HN -0.123 nan 8.300 nan 0.000 0.583 268 Q N 2.495 122.339 119.800 0.074 0.000 2.325 268 Q HA -0.024 4.316 4.340 -0.001 0.000 0.256 268 Q C 0.159 176.152 176.000 -0.011 0.000 1.142 268 Q CA -0.159 55.644 55.803 0.000 0.000 0.902 268 Q CB 0.159 28.860 28.738 -0.062 0.000 1.350 268 Q HN 0.232 nan 8.270 nan 0.000 0.449 269 E N 3.161 123.371 120.200 0.016 0.000 2.498 269 E HA 0.136 4.486 4.350 -0.001 0.000 0.252 269 E C -0.452 176.151 176.600 0.005 0.000 1.025 269 E CA 0.608 57.019 56.400 0.018 0.000 0.938 269 E CB -0.017 29.701 29.700 0.030 0.000 0.947 269 E HN 0.787 nan 8.360 nan 0.000 0.478 270 G N 4.682 113.490 108.800 0.014 0.000 2.491 270 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.508 270 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.508 270 G C -1.249 173.755 174.900 0.173 0.000 1.143 270 G CA -0.570 44.556 45.100 0.044 0.000 1.277 270 G HN 0.419 nan 8.290 nan 0.000 0.599 271 F N 4.938 124.901 119.950 0.022 0.000 2.291 271 F HA 0.689 5.215 4.527 -0.001 0.000 0.368 271 F C 0.639 176.516 175.800 0.127 0.000 1.085 271 F CA -1.544 56.516 58.000 0.099 0.000 1.165 271 F CB 0.514 39.580 39.000 0.109 0.000 1.429 271 F HN 0.555 nan 8.300 nan 0.000 0.503 272 R N 6.819 127.465 120.500 0.243 0.000 2.513 272 R HA 0.722 5.062 4.340 -0.001 0.000 0.301 272 R C -1.624 174.718 176.300 0.069 0.000 0.968 272 R CA -0.894 55.224 56.100 0.030 0.000 0.872 272 R CB 1.555 31.839 30.300 -0.027 0.000 1.177 272 R HN 0.590 nan 8.270 nan 0.000 0.444 273 I N -0.459 120.077 120.570 -0.057 0.000 2.406 273 I HA 0.570 4.740 4.170 -0.001 0.000 0.290 273 I C -0.459 175.663 176.117 0.009 0.000 0.999 273 I CA -0.721 60.552 61.300 -0.044 0.000 1.124 273 I CB 2.236 40.172 38.000 -0.106 0.000 1.289 273 I HN 0.576 nan 8.210 nan 0.000 0.441 274 T N 2.439 116.986 114.554 -0.012 0.000 2.907 274 T HA 0.294 4.644 4.350 -0.001 0.000 0.290 274 T C 0.362 175.069 174.700 0.011 0.000 1.066 274 T CA -0.257 61.856 62.100 0.021 0.000 1.012 274 T CB 1.153 70.058 68.868 0.063 0.000 1.184 274 T HN 0.598 nan 8.240 nan 0.000 0.522 275 Y N 1.557 121.786 120.300 -0.119 0.000 2.193 275 Y HA -0.147 4.402 4.550 -0.001 0.000 0.285 275 Y C 1.762 177.594 175.900 -0.114 0.000 1.166 275 Y CA 2.423 60.451 58.100 -0.121 0.000 1.181 275 Y CB -0.275 38.092 38.460 -0.154 0.000 0.976 275 Y HN 0.735 nan 8.280 nan 0.000 0.520 276 D N -0.288 120.061 120.400 -0.085 0.000 2.218 276 D HA -0.167 4.472 4.640 -0.001 0.000 0.204 276 D C 1.680 177.849 176.300 -0.218 0.000 0.976 276 D CA 1.647 55.544 54.000 -0.172 0.000 0.853 276 D CB -0.164 40.585 40.800 -0.085 0.000 0.939 276 D HN 0.466 nan 8.370 nan 0.000 0.481 277 D N -0.443 119.827 120.400 -0.216 0.000 2.249 277 D HA -0.025 4.615 4.640 -0.001 0.000 0.205 277 D C 1.322 177.498 176.300 -0.208 0.000 0.962 277 D CA 0.243 54.071 54.000 -0.288 0.000 0.860 277 D CB 0.286 40.839 40.800 -0.412 0.000 0.955 277 D HN 0.127 nan 8.370 nan 0.000 0.505 278 L N 1.682 122.807 121.223 -0.163 0.000 2.645 278 L HA 0.030 4.370 4.340 -0.001 0.000 0.235 278 L C 0.854 177.616 176.870 -0.179 0.000 1.150 278 L CA 0.294 55.072 54.840 -0.103 0.000 0.911 278 L CB -0.715 41.313 42.059 -0.051 0.000 1.077 278 L HN -0.008 nan 8.230 nan 0.000 0.438 279 E N -0.134 119.930 120.200 -0.228 0.000 2.558 279 E HA 0.172 4.521 4.350 -0.001 0.000 0.255 279 E C 1.085 177.580 176.600 -0.175 0.000 0.968 279 E CA 0.901 57.159 56.400 -0.236 0.000 0.939 279 E CB 0.170 29.748 29.700 -0.204 0.000 0.921 279 E HN 0.375 nan 8.360 nan 0.000 0.477 280 G N 2.881 111.564 108.800 -0.196 0.000 2.253 280 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.209 280 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.209 280 G C 0.735 175.516 174.900 -0.198 0.000 0.997 280 G CA 0.246 45.250 45.100 -0.161 0.000 0.640 280 G HN 0.825 nan 8.290 nan 0.000 0.496 281 G N 0.503 109.177 108.800 -0.210 0.000 2.662 281 G HA2 0.206 4.165 3.960 -0.001 0.000 0.215 281 G HA3 0.206 4.165 3.960 -0.001 0.000 0.215 281 G C 0.687 175.408 174.900 -0.299 0.000 1.310 281 G CA 1.039 46.022 45.100 -0.195 0.000 0.849 281 G HN 1.182 nan 8.290 nan 0.000 0.568 282 N N 0.566 119.081 118.700 -0.309 0.000 2.608 282 N HA -0.149 4.591 4.740 -0.001 0.000 0.273 282 N C 0.448 175.754 175.510 -0.339 0.000 1.133 282 N CA 0.881 53.699 53.050 -0.387 0.000 0.726 282 N CB -1.281 36.765 38.487 -0.736 0.000 0.890 282 N HN 0.764 nan 8.380 nan 0.000 0.548 283 I N -0.557 119.899 120.570 -0.191 0.000 3.015 283 I HA 0.044 4.213 4.170 -0.001 0.000 0.309 283 I C -1.561 174.645 176.117 0.148 0.000 1.229 283 I CA -0.665 60.598 61.300 -0.062 0.000 1.430 283 I CB 0.165 38.033 38.000 -0.221 0.000 1.347 283 I HN 0.155 nan 8.210 nan 0.000 0.544 284 P HA 0.099 nan 4.420 nan 0.000 0.270 284 P C -0.224 177.375 177.300 0.499 0.000 1.223 284 P CA -0.201 63.160 63.100 0.435 0.000 0.785 284 P CB 0.628 32.585 31.700 0.430 0.000 0.923 285 A N 2.558 125.637 122.820 0.431 0.000 2.366 285 A HA 0.259 4.578 4.320 -0.001 0.000 0.249 285 A C 1.164 178.887 177.584 0.233 0.000 1.084 285 A CA -0.452 51.804 52.037 0.365 0.000 0.794 285 A CB -0.461 18.704 19.000 0.275 0.000 1.034 285 A HN 0.560 nan 8.150 nan 0.000 0.491 286 L N -0.371 120.947 121.223 0.159 0.000 2.483 286 L HA 0.389 4.728 4.340 -0.001 0.000 0.159 286 L C 0.130 176.982 176.870 -0.030 0.000 1.273 286 L CA 0.258 55.065 54.840 -0.055 0.000 2.526 286 L CB -0.111 41.915 42.059 -0.055 0.000 2.598 286 L HN 0.697 nan 8.230 nan 0.000 0.766 287 L N -0.501 120.690 121.223 -0.053 0.000 2.847 287 L HA 0.202 4.542 4.340 -0.001 0.000 0.261 287 L C -1.239 175.602 176.870 -0.048 0.000 0.926 287 L CA -0.535 54.272 54.840 -0.056 0.000 1.010 287 L CB 1.481 43.486 42.059 -0.090 0.000 1.538 287 L HN 0.284 nan 8.230 nan 0.000 0.465 288 D N 3.774 124.152 120.400 -0.036 0.000 2.383 288 D HA 0.035 4.675 4.640 -0.001 0.000 0.275 288 D C 1.309 177.612 176.300 0.005 0.000 1.344 288 D CA 0.334 54.321 54.000 -0.022 0.000 0.984 288 D CB 1.316 42.105 40.800 -0.019 0.000 1.104 288 D HN 0.453 nan 8.370 nan 0.000 0.524 289 V N 4.304 124.220 119.914 0.003 0.000 2.252 289 V HA -0.280 3.839 4.120 -0.001 0.000 0.249 289 V C 1.925 178.054 176.094 0.059 0.000 1.056 289 V CA 1.792 64.109 62.300 0.029 0.000 1.022 289 V CB -0.240 31.592 31.823 0.015 0.000 0.641 289 V HN 0.574 nan 8.190 nan 0.000 0.445 290 D N 0.412 120.832 120.400 0.033 0.000 2.224 290 D HA -0.003 4.637 4.640 -0.001 0.000 0.205 290 D C 1.635 177.955 176.300 0.033 0.000 0.965 290 D CA 1.343 55.359 54.000 0.027 0.000 0.852 290 D CB -0.059 40.747 40.800 0.010 0.000 0.947 290 D HN 0.500 nan 8.370 nan 0.000 0.494 291 A N -0.395 122.451 122.820 0.043 0.000 2.648 291 A HA 0.144 4.463 4.320 -0.001 0.000 0.269 291 A C 0.608 178.266 177.584 0.123 0.000 1.392 291 A CA -0.058 52.009 52.037 0.051 0.000 1.019 291 A CB -0.534 18.482 19.000 0.027 0.000 1.009 291 A HN 0.354 nan 8.150 nan 0.000 0.565 292 Y N -2.647 117.638 120.300 -0.025 0.000 3.032 292 Y HA 0.064 4.614 4.550 -0.001 0.000 0.232 292 Y C 1.749 177.636 175.900 -0.021 0.000 1.107 292 Y CA 0.649 58.734 58.100 -0.025 0.000 1.355 292 Y CB -0.001 38.441 38.460 -0.029 0.000 1.413 292 Y HN 0.208 nan 8.280 nan 0.000 0.447 293 Q N 0.955 120.800 119.800 0.075 0.000 2.083 293 Q HA 0.060 4.399 4.340 -0.001 0.000 0.198 293 Q C 1.723 177.683 176.000 -0.068 0.000 0.969 293 Q CA 1.486 57.272 55.803 -0.028 0.000 0.838 293 Q CB 0.112 28.895 28.738 0.075 0.000 0.900 293 Q HN 0.565 nan 8.270 nan 0.000 0.436 294 A N -0.128 122.673 122.820 -0.031 0.000 2.251 294 A HA 0.078 4.398 4.320 -0.001 0.000 0.209 294 A C 0.859 178.412 177.584 -0.051 0.000 1.187 294 A CA 0.453 52.468 52.037 -0.036 0.000 0.823 294 A CB 0.213 19.204 19.000 -0.015 0.000 0.846 294 A HN 0.124 nan 8.150 nan 0.000 0.486 295 S N 0.148 115.804 115.700 -0.073 0.000 2.389 295 S HA 0.506 4.975 4.470 -0.001 0.000 0.201 295 S C -0.161 174.356 174.600 -0.139 0.000 1.422 295 S CA -0.613 57.540 58.200 -0.078 0.000 1.216 295 S CB -0.389 62.787 63.200 -0.039 0.000 1.130 295 S HN 0.348 nan 8.310 nan 0.000 0.465 313 K N 0.949 121.367 120.400 0.030 0.000 2.345 313 K HA 0.702 5.022 4.320 -0.001 0.000 0.255 313 K C -2.145 174.506 176.600 0.085 0.000 0.934 313 K CA -1.198 55.137 56.287 0.080 0.000 0.801 313 K CB 1.864 34.438 32.500 0.123 0.000 1.137 313 K HN -0.218 nan 8.250 nan 0.000 0.424 314 P HA 0.069 nan 4.420 nan 0.000 0.262 314 P C 1.126 178.479 177.300 0.088 0.000 1.651 314 P CA -0.265 62.887 63.100 0.086 0.000 1.119 314 P CB -0.035 31.706 31.700 0.068 0.000 1.552 315 V N -0.091 119.877 119.914 0.089 0.000 2.277 315 V HA -0.308 3.811 4.120 -0.001 0.000 0.255 315 V C 1.925 177.974 176.094 -0.074 0.000 1.074 315 V CA 2.084 64.352 62.300 -0.052 0.000 1.058 315 V CB -2.058 29.691 31.823 -0.123 0.000 0.656 315 V HN 0.243 nan 8.190 nan 0.000 0.449 316 I N -0.263 120.279 120.570 -0.047 0.000 3.443 316 I HA 0.174 4.344 4.170 -0.001 0.000 0.312 316 I C 0.831 176.928 176.117 -0.034 0.000 1.155 316 I CA 0.546 61.815 61.300 -0.051 0.000 1.210 316 I CB -1.000 36.972 38.000 -0.047 0.000 0.999 316 I HN 0.240 nan 8.210 nan 0.000 0.537 317 K N 3.138 123.521 120.400 -0.029 0.000 2.334 317 K HA 0.470 4.789 4.320 -0.001 0.000 0.265 317 K C -2.605 173.981 176.600 -0.024 0.000 1.039 317 K CA -1.868 54.407 56.287 -0.019 0.000 0.920 317 K CB 1.138 33.633 32.500 -0.008 0.000 1.160 317 K HN -0.044 nan 8.250 nan 0.000 0.451 318 P HA -0.016 nan 4.420 nan 0.000 0.274 318 P C -0.842 176.438 177.300 -0.034 0.000 1.237 318 P CA -0.569 62.530 63.100 -0.002 0.000 0.793 318 P CB 0.545 32.263 31.700 0.030 0.000 0.977 319 L N 2.501 123.691 121.223 -0.054 0.000 2.391 319 L HA 0.089 4.428 4.340 -0.001 0.000 0.249 319 L C 1.694 178.393 176.870 -0.286 0.000 1.308 319 L CA 0.652 55.403 54.840 -0.148 0.000 1.209 319 L CB -1.592 40.381 42.059 -0.143 0.000 1.401 319 L HN 0.395 nan 8.230 nan 0.000 0.416 320 T N 0.843 115.295 114.554 -0.171 0.000 2.701 320 T HA -0.226 4.124 4.350 -0.001 0.000 0.265 320 T C 0.839 175.393 174.700 -0.244 0.000 1.032 320 T CA 2.250 64.260 62.100 -0.151 0.000 1.158 320 T CB 0.094 68.917 68.868 -0.076 0.000 0.854 320 T HN 0.718 nan 8.240 nan 0.000 0.463 321 E N -0.654 119.373 120.200 -0.289 0.000 2.449 321 E HA 0.526 4.876 4.350 -0.001 0.000 0.254 321 E C -1.213 175.179 176.600 -0.347 0.000 0.907 321 E CA -0.950 55.292 56.400 -0.262 0.000 0.840 321 E CB 1.361 30.991 29.700 -0.116 0.000 1.459 321 E HN 0.144 nan 8.360 nan 0.000 0.407 322 D N -0.377 119.927 120.400 -0.159 0.000 2.859 322 D HA 0.106 4.745 4.640 -0.001 0.000 0.223 322 D C 0.466 176.770 176.300 0.006 0.000 1.218 322 D CA -0.088 53.874 54.000 -0.064 0.000 0.850 322 D CB 2.082 42.932 40.800 0.085 0.000 1.656 322 D HN 0.431 nan 8.370 nan 0.000 0.484 323 S N 2.856 118.564 115.700 0.013 0.000 2.287 323 S HA -0.320 4.150 4.470 -0.001 0.000 0.522 323 S C 0.799 175.416 174.600 0.027 0.000 0.946 323 S CA 1.924 60.139 58.200 0.025 0.000 3.250 323 S CB -0.468 62.757 63.200 0.042 0.000 2.279 323 S HN 0.626 nan 8.310 nan 0.000 0.548 324 K N 1.693 122.120 120.400 0.044 0.000 3.226 324 K HA 0.185 4.504 4.320 -0.001 0.000 0.268 324 K C 0.109 176.734 176.600 0.042 0.000 1.217 324 K CA 0.010 56.325 56.287 0.046 0.000 1.242 324 K CB -0.129 32.408 32.500 0.063 0.000 1.389 324 K HN 0.574 nan 8.250 nan 0.000 0.406 325 K N 2.015 122.429 120.400 0.024 0.000 3.974 325 K HA -0.210 4.110 4.320 -0.001 0.000 0.280 325 K C -1.272 175.340 176.600 0.020 0.000 0.949 325 K CA 0.602 56.896 56.287 0.011 0.000 0.817 325 K CB -0.477 32.030 32.500 0.011 0.000 1.535 325 K HN 0.392 nan 8.250 nan 0.000 0.444 326 R N 1.576 122.092 120.500 0.028 0.000 2.388 326 R HA 0.188 4.527 4.340 -0.001 0.000 0.314 326 R C -0.035 176.313 176.300 0.079 0.000 0.959 326 R CA -0.489 55.645 56.100 0.057 0.000 0.851 326 R CB 1.598 31.951 30.300 0.088 0.000 1.168 326 R HN 0.356 nan 8.270 nan 0.000 0.472 327 S N 1.752 117.487 115.700 0.058 0.000 2.568 327 S HA 0.040 4.510 4.470 -0.001 0.000 0.282 327 S C 0.425 175.163 174.600 0.230 0.000 1.338 327 S CA -0.356 57.879 58.200 0.058 0.000 1.045 327 S CB 0.490 63.701 63.200 0.018 0.000 0.873 327 S HN 0.675 nan 8.310 nan 0.000 0.516 328 Y N 1.119 121.428 120.300 0.014 0.000 2.468 328 Y HA 0.165 4.714 4.550 -0.001 0.000 0.268 328 Y C 0.563 176.410 175.900 -0.087 0.000 1.177 328 Y CA -0.764 57.361 58.100 0.041 0.000 1.265 328 Y CB -0.167 38.364 38.460 0.118 0.000 1.103 328 Y HN 0.771 nan 8.280 nan 0.000 0.522 329 N N 1.280 119.999 118.700 0.032 0.000 2.714 329 N HA -0.214 4.525 4.740 -0.001 0.000 0.252 329 N C -0.806 174.690 175.510 -0.023 0.000 1.014 329 N CA 0.382 53.385 53.050 -0.079 0.000 0.735 329 N CB -1.742 36.578 38.487 -0.279 0.000 0.924 329 N HN 0.371 nan 8.380 nan 0.000 0.540 330 L N 0.566 121.822 121.223 0.056 0.000 2.456 330 L HA 0.127 4.466 4.340 -0.001 0.000 0.272 330 L C 2.436 179.345 176.870 0.066 0.000 1.189 330 L CA -0.545 54.350 54.840 0.092 0.000 0.846 330 L CB 0.294 42.416 42.059 0.104 0.000 1.111 330 L HN 0.083 nan 8.230 nan 0.000 0.475 331 I N 0.042 120.670 120.570 0.096 0.000 2.113 331 I HA -0.267 3.903 4.170 -0.001 0.000 0.242 331 I C 1.277 177.429 176.117 0.058 0.000 1.064 331 I CA 1.802 63.154 61.300 0.087 0.000 1.320 331 I CB -0.472 37.610 38.000 0.136 0.000 1.028 331 I HN 0.820 nan 8.210 nan 0.000 0.406 332 S N -1.075 114.659 115.700 0.057 0.000 2.705 332 S HA 0.327 4.796 4.470 -0.001 0.000 0.280 332 S C 0.491 175.109 174.600 0.030 0.000 1.174 332 S CA -0.646 57.574 58.200 0.034 0.000 0.823 332 S CB 1.470 64.687 63.200 0.028 0.000 1.162 332 S HN 0.069 nan 8.310 nan 0.000 0.487 333 N N 1.251 119.961 118.700 0.016 0.000 2.396 333 N HA 0.001 4.740 4.740 -0.001 0.000 0.180 333 N C 0.762 176.275 175.510 0.005 0.000 1.028 333 N CA 0.947 54.003 53.050 0.010 0.000 0.893 333 N CB -0.408 38.080 38.487 0.002 0.000 0.967 333 N HN 0.553 nan 8.380 nan 0.000 0.440 334 D N -0.088 120.313 120.400 0.002 0.000 2.117 334 D HA -0.058 4.582 4.640 -0.001 0.000 0.198 334 D C 0.495 176.784 176.300 -0.018 0.000 0.982 334 D CA 0.602 54.596 54.000 -0.010 0.000 0.828 334 D CB -0.149 40.646 40.800 -0.010 0.000 0.967 334 D HN 0.057 nan 8.370 nan 0.000 0.464 335 S N -0.853 114.849 115.700 0.003 0.000 2.549 335 S HA 0.073 4.542 4.470 -0.001 0.000 0.286 335 S C 1.102 175.707 174.600 0.009 0.000 1.314 335 S CA 0.199 58.401 58.200 0.003 0.000 1.062 335 S CB 0.923 64.175 63.200 0.088 0.000 0.865 335 S HN 0.268 nan 8.310 nan 0.000 0.498 336 T N 2.773 117.281 114.554 -0.076 0.000 3.122 336 T HA 0.335 4.685 4.350 -0.001 0.000 0.250 336 T C 0.095 174.905 174.700 0.183 0.000 1.067 336 T CA -0.225 61.864 62.100 -0.018 0.000 0.966 336 T CB -0.633 68.169 68.868 -0.111 0.000 1.002 336 T HN 0.523 nan 8.240 nan 0.000 0.542 337 F N 1.636 121.655 119.950 0.115 0.000 2.523 337 F HA 0.599 5.126 4.527 -0.001 0.000 0.329 337 F C 0.899 176.774 175.800 0.125 0.000 1.061 337 F CA -1.557 56.517 58.000 0.123 0.000 0.967 337 F CB 1.704 40.752 39.000 0.079 0.000 1.218 337 F HN -0.072 nan 8.300 nan 0.000 0.480 338 T N -1.683 113.059 114.554 0.314 0.000 2.944 338 T HA 0.200 4.550 4.350 -0.001 0.000 0.284 338 T C 0.273 175.037 174.700 0.107 0.000 1.010 338 T CA -0.583 61.640 62.100 0.205 0.000 1.025 338 T CB 1.768 70.782 68.868 0.244 0.000 1.079 338 T HN 0.724 nan 8.240 nan 0.000 0.516 339 Q N -0.087 119.727 119.800 0.023 0.000 2.482 339 Q HA 0.119 4.458 4.340 -0.001 0.000 0.209 339 Q C -0.561 175.471 176.000 0.053 0.000 0.961 339 Q CA 0.225 56.043 55.803 0.024 0.000 0.945 339 Q CB -0.080 28.630 28.738 -0.047 0.000 1.012 339 Q HN 0.688 nan 8.270 nan 0.000 0.515 340 Y N 0.543 120.846 120.300 0.006 0.000 2.436 340 Y HA 0.147 4.696 4.550 -0.001 0.000 0.336 340 Y C 0.331 176.167 175.900 -0.107 0.000 1.049 340 Y CA -0.440 57.619 58.100 -0.068 0.000 1.294 340 Y CB 0.544 38.912 38.460 -0.154 0.000 1.179 340 Y HN -0.103 nan 8.280 nan 0.000 0.520 341 R N 1.778 122.344 120.500 0.111 0.000 2.460 341 R HA 0.411 4.751 4.340 -0.001 0.000 0.303 341 R C -0.839 175.404 176.300 -0.095 0.000 0.968 341 R CA -0.514 55.571 56.100 -0.025 0.000 0.889 341 R CB 1.610 31.914 30.300 0.006 0.000 1.123 341 R HN 0.579 nan 8.270 nan 0.000 0.455 342 S N 2.555 118.170 115.700 -0.142 0.000 2.478 342 S HA 0.127 4.596 4.470 -0.001 0.000 0.312 342 S C 0.309 174.921 174.600 0.019 0.000 1.094 342 S CA -0.810 57.322 58.200 -0.112 0.000 1.081 342 S CB 0.656 63.698 63.200 -0.262 0.000 1.007 342 S HN 0.774 nan 8.310 nan 0.000 0.475 343 W N 5.404 126.712 121.300 0.012 0.000 2.335 343 W HA -0.185 4.474 4.660 -0.001 0.000 0.311 343 W C 1.565 178.164 176.519 0.134 0.000 1.213 343 W CA 1.707 59.098 57.345 0.077 0.000 1.274 343 W CB -0.829 28.692 29.460 0.102 0.000 1.148 343 W HN 0.974 nan 8.180 nan 0.000 0.498 344 Y N 0.538 120.656 120.300 -0.302 0.000 2.165 344 Y HA -0.263 4.287 4.550 -0.001 0.000 0.286 344 Y C 2.304 178.035 175.900 -0.283 0.000 1.155 344 Y CA 2.749 60.601 58.100 -0.414 0.000 1.164 344 Y CB -0.407 37.996 38.460 -0.096 0.000 0.978 344 Y HN -0.075 nan 8.280 nan 0.000 0.513 345 L N -1.044 120.225 121.223 0.077 0.000 2.179 345 L HA -0.034 4.305 4.340 -0.001 0.000 0.208 345 L C 2.667 179.538 176.870 0.001 0.000 1.096 345 L CA 0.797 55.749 54.840 0.186 0.000 0.779 345 L CB -1.045 41.130 42.059 0.193 0.000 0.922 345 L HN 0.206 nan 8.230 nan 0.000 0.443 346 A N -0.288 122.458 122.820 -0.123 0.000 1.897 346 A HA -0.228 4.091 4.320 -0.001 0.000 0.215 346 A C 2.215 179.674 177.584 -0.209 0.000 1.181 346 A CA 1.094 53.051 52.037 -0.134 0.000 0.620 346 A CB -0.771 18.180 19.000 -0.081 0.000 0.821 346 A HN 0.423 nan 8.150 nan 0.000 0.443 347 Y N 0.844 120.867 120.300 -0.463 0.000 2.352 347 Y HA -0.118 4.432 4.550 -0.001 0.000 0.292 347 Y C 2.148 177.789 175.900 -0.433 0.000 1.136 347 Y CA 1.941 59.756 58.100 -0.475 0.000 1.227 347 Y CB 0.118 38.051 38.460 -0.878 0.000 0.991 347 Y HN 0.361 nan 8.280 nan 0.000 0.545 348 N N -2.119 116.317 118.700 -0.440 0.000 2.499 348 N HA -0.035 4.705 4.740 -0.001 0.000 0.182 348 N C 0.780 176.061 175.510 -0.382 0.000 1.034 348 N CA 0.973 53.709 53.050 -0.524 0.000 0.882 348 N CB -0.173 37.832 38.487 -0.803 0.000 1.125 348 N HN 0.384 nan 8.380 nan 0.000 0.436 349 Y N 0.873 121.078 120.300 -0.158 0.000 2.442 349 Y HA 0.361 4.911 4.550 -0.001 0.000 0.250 349 Y C 1.739 177.566 175.900 -0.122 0.000 1.113 349 Y CA -0.568 57.460 58.100 -0.121 0.000 1.273 349 Y CB 0.340 38.732 38.460 -0.113 0.000 1.138 349 Y HN -0.093 nan 8.280 nan 0.000 0.522 350 G N -0.031 108.772 108.800 0.005 0.000 2.588 350 G HA2 -0.034 3.926 3.960 -0.001 0.000 0.278 350 G HA3 -0.034 3.926 3.960 -0.001 0.000 0.278 350 G C -0.740 174.127 174.900 -0.056 0.000 1.307 350 G CA -0.427 44.645 45.100 -0.047 0.000 1.016 350 G HN 0.046 nan 8.290 nan 0.000 0.503 351 D N 0.624 120.992 120.400 -0.054 0.000 2.382 351 D HA 0.088 4.727 4.640 -0.001 0.000 0.259 351 D C -0.932 175.325 176.300 -0.072 0.000 1.224 351 D CA -1.190 52.782 54.000 -0.047 0.000 0.894 351 D CB 1.690 42.472 40.800 -0.031 0.000 1.127 351 D HN 0.025 nan 8.370 nan 0.000 0.487 352 P HA -0.109 nan 4.420 nan 0.000 0.228 352 P C 0.782 178.037 177.300 -0.075 0.000 1.151 352 P CA 0.979 64.010 63.100 -0.117 0.000 0.770 352 P CB 0.565 32.204 31.700 -0.102 0.000 0.786 353 Q N -1.687 118.089 119.800 -0.040 0.000 2.391 353 Q HA 0.076 4.415 4.340 -0.001 0.000 0.243 353 Q C 1.701 177.705 176.000 0.007 0.000 0.874 353 Q CA 0.746 56.541 55.803 -0.012 0.000 0.950 353 Q CB 0.355 29.089 28.738 -0.006 0.000 1.103 353 Q HN 0.141 nan 8.270 nan 0.000 0.544 354 T N -0.441 114.110 114.554 -0.004 0.000 2.976 354 T HA 0.128 4.477 4.350 -0.001 0.000 0.257 354 T C 0.677 175.381 174.700 0.007 0.000 1.051 354 T CA 0.821 62.923 62.100 0.003 0.000 1.141 354 T CB 0.266 69.128 68.868 -0.011 0.000 0.881 354 T HN 0.304 nan 8.240 nan 0.000 0.461 355 G N -0.108 108.688 108.800 -0.007 0.000 3.107 355 G HA2 0.561 4.520 3.960 -0.001 0.000 0.232 355 G HA3 0.561 4.520 3.960 -0.001 0.000 0.232 355 G C 0.629 175.558 174.900 0.049 0.000 1.339 355 G CA -0.786 44.309 45.100 -0.009 0.000 1.033 355 G HN 0.190 nan 8.290 nan 0.000 0.567 356 I N 0.007 120.619 120.570 0.070 0.000 2.730 356 I HA -0.197 3.973 4.170 -0.001 0.000 0.266 356 I C 2.776 179.062 176.117 0.281 0.000 1.228 356 I CA 1.002 62.454 61.300 0.253 0.000 1.445 356 I CB 0.060 38.257 38.000 0.328 0.000 1.102 356 I HN 0.524 nan 8.210 nan 0.000 0.464 357 R N -0.256 120.198 120.500 -0.077 0.000 2.148 357 R HA -0.171 4.169 4.340 -0.001 0.000 0.227 357 R C 2.363 178.619 176.300 -0.074 0.000 1.103 357 R CA 1.670 57.505 56.100 -0.441 0.000 0.983 357 R CB -0.083 29.840 30.300 -0.628 0.000 0.874 357 R HN 0.205 nan 8.270 nan 0.000 0.451 358 S N -0.444 115.294 115.700 0.063 0.000 2.425 358 S HA -0.087 4.383 4.470 -0.001 0.000 0.225 358 S C 1.424 176.157 174.600 0.222 0.000 1.024 358 S CA 0.329 58.600 58.200 0.119 0.000 0.951 358 S CB -0.290 62.975 63.200 0.108 0.000 0.796 358 S HN 0.609 nan 8.310 nan 0.000 0.498 359 W N 1.792 123.160 121.300 0.113 0.000 2.436 359 W HA 0.108 4.767 4.660 -0.001 0.000 0.284 359 W C 0.912 177.556 176.519 0.209 0.000 1.225 359 W CA 1.360 58.799 57.345 0.155 0.000 1.271 359 W CB -0.298 29.264 29.460 0.169 0.000 1.114 359 W HN 0.308 nan 8.180 nan 0.000 0.559 360 T N -0.528 114.297 114.554 0.450 0.000 2.654 360 T HA 0.523 4.873 4.350 -0.001 0.000 0.289 360 T C -1.807 173.218 174.700 0.541 0.000 1.062 360 T CA -0.609 61.758 62.100 0.446 0.000 1.041 360 T CB 1.205 70.452 68.868 0.631 0.000 1.417 360 T HN -0.165 nan 8.240 nan 0.000 0.510 361 L N 1.722 123.169 121.223 0.373 0.000 2.455 361 L HA 0.747 5.087 4.340 -0.001 0.000 0.264 361 L C -1.723 175.084 176.870 -0.105 0.000 0.968 361 L CA -0.779 54.183 54.840 0.204 0.000 0.827 361 L CB 1.882 44.004 42.059 0.104 0.000 1.317 361 L HN 0.586 nan 8.230 nan 0.000 0.407 362 L N 4.964 125.924 121.223 -0.438 0.000 2.295 362 L HA 0.495 4.834 4.340 -0.001 0.000 0.288 362 L C -0.753 176.051 176.870 -0.109 0.000 1.079 362 L CA 0.275 54.882 54.840 -0.389 0.000 0.830 362 L CB -0.200 41.475 42.059 -0.640 0.000 1.200 362 L HN 0.764 nan 8.230 nan 0.000 0.438 363 C N 1.436 120.715 119.300 -0.036 0.000 2.595 363 C HA 0.724 5.183 4.460 -0.001 0.000 0.338 363 C C 0.780 175.768 174.990 -0.004 0.000 1.219 363 C CA -0.885 58.119 59.018 -0.024 0.000 1.811 363 C CB 1.436 29.153 27.740 -0.039 0.000 2.313 363 C HN 0.813 nan 8.230 nan 0.000 0.499 364 T N 1.148 115.693 114.554 -0.015 0.000 2.918 364 T HA 0.294 4.643 4.350 -0.001 0.000 0.302 364 T C -2.225 172.458 174.700 -0.029 0.000 1.045 364 T CA -0.664 61.425 62.100 -0.018 0.000 1.114 364 T CB 0.189 69.028 68.868 -0.048 0.000 0.965 364 T HN 0.656 nan 8.240 nan 0.000 0.540 365 P HA 0.087 nan 4.420 nan 0.000 0.261 365 P C -0.720 176.545 177.300 -0.059 0.000 1.183 365 P CA 0.125 63.198 63.100 -0.045 0.000 0.761 365 P CB 0.364 32.043 31.700 -0.036 0.000 0.785 366 D N 3.278 123.636 120.400 -0.069 0.000 2.412 366 D HA 0.038 4.677 4.640 -0.001 0.000 0.224 366 D C 1.054 177.317 176.300 -0.061 0.000 1.093 366 D CA -0.534 53.428 54.000 -0.063 0.000 0.850 366 D CB 1.441 42.200 40.800 -0.067 0.000 1.046 366 D HN -0.011 nan 8.370 nan 0.000 0.507 367 V N 3.897 123.782 119.914 -0.048 0.000 3.026 367 V HA -0.181 3.938 4.120 -0.001 0.000 0.265 367 V C 1.603 177.688 176.094 -0.015 0.000 1.121 367 V CA 2.258 64.539 62.300 -0.031 0.000 1.142 367 V CB -0.190 31.622 31.823 -0.019 0.000 0.730 367 V HN 0.635 nan 8.190 nan 0.000 0.503 368 T N -2.983 111.557 114.554 -0.023 0.000 3.010 368 T HA -0.016 4.334 4.350 -0.001 0.000 0.252 368 T C 1.328 176.009 174.700 -0.032 0.000 1.047 368 T CA 0.809 62.900 62.100 -0.017 0.000 1.140 368 T CB -0.178 68.685 68.868 -0.008 0.000 0.885 368 T HN 0.508 nan 8.240 nan 0.000 0.464 369 C N 0.092 119.363 119.300 -0.049 0.000 5.277 369 C HA -0.056 4.404 4.460 -0.001 0.000 0.225 369 C C 1.894 176.840 174.990 -0.072 0.000 1.237 369 C CA 0.490 59.469 59.018 -0.063 0.000 1.297 369 C CB -1.737 25.972 27.740 -0.051 0.000 1.947 369 C HN 0.859 nan 8.230 nan 0.000 0.642 370 G N -1.167 107.592 108.800 -0.069 0.000 4.130 370 G HA2 0.394 4.354 3.960 -0.001 0.000 0.162 370 G HA3 0.394 4.354 3.960 -0.001 0.000 0.162 370 G C 0.321 175.180 174.900 -0.068 0.000 1.099 370 G CA 0.884 45.936 45.100 -0.080 0.000 0.889 370 G HN 1.925 nan 8.290 nan 0.000 0.547 371 S N 1.170 116.840 115.700 -0.050 0.000 3.292 371 S HA -0.200 4.269 4.470 -0.001 0.000 0.360 371 S C -0.063 174.510 174.600 -0.044 0.000 0.930 371 S CA 1.409 59.589 58.200 -0.033 0.000 1.317 371 S CB -1.800 61.392 63.200 -0.013 0.000 0.920 371 S HN 0.709 nan 8.310 nan 0.000 0.540 372 E N 2.000 122.160 120.200 -0.068 0.000 2.349 372 E HA 0.233 4.582 4.350 -0.001 0.000 0.265 372 E C 0.823 177.375 176.600 -0.080 0.000 1.064 372 E CA -0.787 55.559 56.400 -0.089 0.000 0.886 372 E CB 0.470 30.087 29.700 -0.138 0.000 1.036 372 E HN 0.790 nan 8.360 nan 0.000 0.413 373 Q N 0.960 120.700 119.800 -0.101 0.000 2.260 373 Q HA 0.330 4.670 4.340 -0.001 0.000 0.242 373 Q C -0.238 175.631 176.000 -0.218 0.000 0.932 373 Q CA -0.610 55.140 55.803 -0.088 0.000 0.891 373 Q CB 1.271 29.998 28.738 -0.019 0.000 1.222 373 Q HN 0.337 nan 8.270 nan 0.000 0.453 374 V N -0.252 119.600 119.914 -0.103 0.000 2.975 374 V HA 0.681 4.800 4.120 -0.001 0.000 0.318 374 V C -1.128 174.995 176.094 0.049 0.000 1.077 374 V CA -1.002 61.213 62.300 -0.143 0.000 1.000 374 V CB 1.047 32.823 31.823 -0.079 0.000 1.066 374 V HN 0.737 nan 8.190 nan 0.000 0.452 375 Y N -0.950 119.320 120.300 -0.049 0.000 2.442 375 Y HA 0.659 5.209 4.550 -0.001 0.000 0.344 375 Y C -0.816 174.992 175.900 -0.153 0.000 0.976 375 Y CA -1.284 56.807 58.100 -0.014 0.000 1.040 375 Y CB 1.181 39.669 38.460 0.046 0.000 1.228 375 Y HN 0.722 nan 8.280 nan 0.000 0.451 376 W N 1.553 122.884 121.300 0.053 0.000 2.316 376 W HA 0.655 5.314 4.660 -0.001 0.000 0.321 376 W C -0.461 175.990 176.519 -0.114 0.000 1.203 376 W CA -0.251 57.055 57.345 -0.064 0.000 1.214 376 W CB 1.470 30.811 29.460 -0.198 0.000 1.169 376 W HN 0.354 nan 8.180 nan 0.000 0.561 377 S N 3.132 118.886 115.700 0.089 0.000 2.647 377 S HA 0.507 4.976 4.470 -0.001 0.000 0.300 377 S C -0.525 174.002 174.600 -0.121 0.000 1.129 377 S CA -0.789 57.371 58.200 -0.066 0.000 1.029 377 S CB 0.839 63.988 63.200 -0.085 0.000 1.007 377 S HN 0.466 nan 8.310 nan 0.000 0.484 378 L N 3.309 124.438 121.223 -0.156 0.000 3.209 378 L HA 0.288 4.627 4.340 -0.001 0.000 0.279 378 L C -1.681 175.056 176.870 -0.222 0.000 1.301 378 L CA -1.390 53.351 54.840 -0.165 0.000 1.004 378 L CB 0.925 42.925 42.059 -0.097 0.000 1.402 378 L HN 0.431 nan 8.230 nan 0.000 0.577 379 P HA -0.053 nan 4.420 nan 0.000 0.239 379 P C 0.019 177.174 177.300 -0.243 0.000 1.184 379 P CA 0.753 63.660 63.100 -0.321 0.000 0.760 379 P CB 0.125 31.492 31.700 -0.554 0.000 0.884 380 D N -2.047 118.222 120.400 -0.218 0.000 2.363 380 D HA 0.176 4.815 4.640 -0.001 0.000 0.214 380 D C 1.544 177.784 176.300 -0.100 0.000 1.093 380 D CA 0.305 54.222 54.000 -0.139 0.000 0.837 380 D CB 0.177 40.900 40.800 -0.129 0.000 0.948 380 D HN 0.190 nan 8.370 nan 0.000 0.507 381 M N -0.857 118.679 119.600 -0.105 0.000 3.103 381 M HA 0.232 4.711 4.480 -0.001 0.000 0.208 381 M C -0.484 175.778 176.300 -0.063 0.000 1.849 381 M CA -0.082 55.169 55.300 -0.081 0.000 1.378 381 M CB 0.508 33.056 32.600 -0.087 0.000 1.142 381 M HN -0.135 nan 8.290 nan 0.000 0.600 382 M N 2.265 121.823 119.600 -0.071 0.000 2.249 382 M HA 0.020 4.500 4.480 -0.001 0.000 0.340 382 M C -0.356 175.926 176.300 -0.031 0.000 1.166 382 M CA 0.777 56.049 55.300 -0.047 0.000 1.115 382 M CB 0.398 32.962 32.600 -0.060 0.000 1.606 382 M HN 0.161 nan 8.290 nan 0.000 0.448 383 Q N 3.650 123.452 119.800 0.004 0.000 2.300 383 Q HA 0.036 4.375 4.340 -0.001 0.000 0.262 383 Q C -0.486 175.526 176.000 0.020 0.000 1.109 383 Q CA -0.260 55.556 55.803 0.023 0.000 0.905 383 Q CB -0.284 28.487 28.738 0.054 0.000 1.280 383 Q HN 0.583 nan 8.270 nan 0.000 0.426 384 D N 4.347 124.752 120.400 0.009 0.000 2.661 384 D HA -0.040 4.600 4.640 -0.001 0.000 0.244 384 D C -2.043 174.319 176.300 0.102 0.000 1.196 384 D CA -0.735 53.279 54.000 0.024 0.000 0.881 384 D CB -0.014 40.802 40.800 0.026 0.000 1.141 384 D HN 0.178 nan 8.370 nan 0.000 0.530 385 P HA -0.073 nan 4.420 nan 0.000 0.272 385 P C 0.056 177.472 177.300 0.193 0.000 1.243 385 P CA -0.492 62.719 63.100 0.186 0.000 0.803 385 P CB 0.321 32.180 31.700 0.264 0.000 0.974 386 V N -1.544 118.425 119.914 0.092 0.000 2.694 386 V HA 0.116 4.235 4.120 -0.001 0.000 0.306 386 V C 1.381 177.455 176.094 -0.034 0.000 1.054 386 V CA 0.782 63.098 62.300 0.025 0.000 1.161 386 V CB -0.767 31.048 31.823 -0.013 0.000 0.916 386 V HN 1.036 nan 8.190 nan 0.000 0.490 387 T N 0.811 115.347 114.554 -0.028 0.000 9.545 387 T HA -0.289 4.060 4.350 -0.001 0.000 0.344 387 T C -0.112 174.578 174.700 -0.018 0.000 1.908 387 T CA 1.171 63.223 62.100 -0.079 0.000 3.011 387 T CB -2.447 66.309 68.868 -0.186 0.000 2.298 387 T HN 0.732 nan 8.240 nan 0.000 0.992 388 F N 3.738 123.689 119.950 0.002 0.000 2.467 388 F HA 0.511 5.037 4.527 -0.001 0.000 0.362 388 F C 1.413 177.227 175.800 0.022 0.000 1.090 388 F CA -1.253 56.753 58.000 0.010 0.000 1.202 388 F CB 0.610 39.615 39.000 0.009 0.000 1.113 388 F HN 0.069 nan 8.300 nan 0.000 0.541 389 R N 1.896 122.557 120.500 0.268 0.000 2.585 389 R HA -0.024 4.316 4.340 -0.001 0.000 0.275 389 R C 0.084 176.468 176.300 0.140 0.000 1.018 389 R CA -0.058 56.135 56.100 0.155 0.000 1.072 389 R CB 0.850 31.224 30.300 0.123 0.000 0.953 389 R HN 0.475 nan 8.270 nan 0.000 0.419 390 S N 1.698 117.461 115.700 0.104 0.000 2.409 390 S HA 0.163 4.632 4.470 -0.001 0.000 0.308 390 S C -0.060 174.604 174.600 0.106 0.000 1.080 390 S CA -0.175 58.083 58.200 0.098 0.000 1.081 390 S CB 0.329 63.572 63.200 0.072 0.000 1.009 390 S HN 0.569 nan 8.310 nan 0.000 0.502 391 T N 1.955 116.602 114.554 0.155 0.000 2.858 391 T HA 0.603 4.952 4.350 -0.001 0.000 0.285 391 T C 0.432 175.243 174.700 0.185 0.000 1.052 391 T CA -0.231 61.937 62.100 0.113 0.000 1.009 391 T CB 1.415 70.304 68.868 0.034 0.000 1.241 391 T HN 0.579 nan 8.240 nan 0.000 0.542 392 S N 0.304 116.003 115.700 -0.002 0.000 2.900 392 S HA 0.313 4.783 4.470 -0.001 0.000 0.253 392 S C 0.133 174.499 174.600 -0.390 0.000 1.029 392 S CA -0.459 57.710 58.200 -0.053 0.000 1.096 392 S CB 0.046 63.269 63.200 0.039 0.000 1.067 392 S HN 0.639 nan 8.310 nan 0.000 0.610 393 Q N 1.293 120.794 119.800 -0.499 0.000 2.349 393 Q HA 0.372 4.711 4.340 -0.001 0.000 0.254 393 Q C 0.257 175.725 176.000 -0.887 0.000 0.980 393 Q CA -0.330 55.185 55.803 -0.481 0.000 0.924 393 Q CB 0.505 29.089 28.738 -0.255 0.000 1.209 393 Q HN 0.460 nan 8.270 nan 0.000 0.445 394 I N 1.618 121.721 120.570 -0.779 0.000 2.953 394 I HA -0.250 3.919 4.170 -0.001 0.000 0.271 394 I C 1.333 177.259 176.117 -0.318 0.000 1.286 394 I CA 1.038 61.934 61.300 -0.674 0.000 1.449 394 I CB -0.151 37.725 38.000 -0.206 0.000 1.086 394 I HN 0.387 nan 8.210 nan 0.000 0.483 395 S N -0.994 114.537 115.700 -0.282 0.000 2.539 395 S HA 0.138 4.608 4.470 -0.001 0.000 0.221 395 S C 1.244 175.809 174.600 -0.059 0.000 0.987 395 S CA -0.302 57.831 58.200 -0.111 0.000 0.929 395 S CB -0.223 62.926 63.200 -0.084 0.000 0.832 395 S HN 0.629 nan 8.310 nan 0.000 0.492 396 N N 0.246 118.876 118.700 -0.117 0.000 2.142 396 N HA 0.199 4.939 4.740 -0.001 0.000 0.233 396 N C -1.183 174.366 175.510 0.065 0.000 1.335 396 N CA -0.207 52.838 53.050 -0.007 0.000 0.837 396 N CB 0.353 38.820 38.487 -0.035 0.000 1.238 396 N HN 0.054 nan 8.380 nan 0.000 0.501 397 F N 3.007 122.920 119.950 -0.062 0.000 2.590 397 F HA 0.201 4.728 4.527 -0.001 0.000 0.389 397 F C -1.572 174.059 175.800 -0.280 0.000 1.049 397 F CA -1.600 56.325 58.000 -0.126 0.000 1.199 397 F CB -0.171 38.772 39.000 -0.096 0.000 1.058 397 F HN 0.043 nan 8.300 nan 0.000 0.556 398 P HA -0.093 nan 4.420 nan 0.000 0.265 398 P C -0.448 176.425 177.300 -0.712 0.000 1.167 398 P CA 0.259 62.889 63.100 -0.782 0.000 0.760 398 P CB 0.327 31.791 31.700 -0.394 0.000 0.783 399 V N 4.113 123.369 119.914 -1.096 0.000 2.394 399 V HA 0.117 4.236 4.120 -0.001 0.000 0.282 399 V C 1.489 177.456 176.094 -0.211 0.000 1.031 399 V CA -0.112 61.910 62.300 -0.463 0.000 0.881 399 V CB 1.549 33.135 31.823 -0.394 0.000 0.982 399 V HN 0.509 nan 8.190 nan 0.000 0.451 400 V N 1.858 121.705 119.914 -0.111 0.000 3.565 400 V HA 0.717 4.837 4.120 -0.001 0.000 0.260 400 V C 0.641 176.705 176.094 -0.050 0.000 1.231 400 V CA 0.993 63.254 62.300 -0.065 0.000 1.100 400 V CB 0.189 31.962 31.823 -0.083 0.000 0.807 400 V HN 0.981 nan 8.190 nan 0.000 0.454 401 G N -0.836 107.939 108.800 -0.041 0.000 2.616 401 G HA2 0.709 4.668 3.960 -0.001 0.000 0.294 401 G HA3 0.709 4.668 3.960 -0.001 0.000 0.294 401 G C -1.447 173.577 174.900 0.206 0.000 1.489 401 G CA -0.159 44.924 45.100 -0.028 0.000 0.836 401 G HN 1.083 nan 8.290 nan 0.000 0.527 402 A N 0.794 123.871 122.820 0.428 0.000 2.411 402 A HA 0.818 5.138 4.320 -0.001 0.000 0.285 402 A C -0.396 177.509 177.584 0.535 0.000 1.129 402 A CA -0.434 51.918 52.037 0.524 0.000 0.736 402 A CB 1.545 20.824 19.000 0.464 0.000 1.186 402 A HN 0.671 nan 8.150 nan 0.000 0.445 403 E N 1.158 121.686 120.200 0.547 0.000 2.254 403 E HA 0.573 4.922 4.350 -0.001 0.000 0.261 403 E C -0.999 175.738 176.600 0.228 0.000 1.051 403 E CA -0.770 55.863 56.400 0.388 0.000 0.902 403 E CB 1.138 31.126 29.700 0.480 0.000 1.168 403 E HN 0.566 nan 8.360 nan 0.000 0.423 404 L N 2.844 124.158 121.223 0.152 0.000 2.305 404 L HA 0.247 4.586 4.340 -0.001 0.000 0.281 404 L C -0.734 176.187 176.870 0.086 0.000 1.085 404 L CA -0.133 54.761 54.840 0.090 0.000 0.813 404 L CB 0.999 43.092 42.059 0.058 0.000 1.157 404 L HN 0.512 nan 8.230 nan 0.000 0.436 405 L N 8.345 129.598 121.223 0.050 0.000 2.660 405 L HA 0.206 4.545 4.340 -0.001 0.000 0.272 405 L C -1.878 175.025 176.870 0.054 0.000 1.194 405 L CA -0.409 54.459 54.840 0.045 0.000 0.945 405 L CB 0.009 42.073 42.059 0.008 0.000 1.212 405 L HN 0.526 nan 8.230 nan 0.000 0.490 406 P HA 0.135 nan 4.420 nan 0.000 0.244 406 P C -1.422 175.931 177.300 0.089 0.000 1.769 406 P CA 0.015 63.168 63.100 0.088 0.000 1.102 406 P CB -0.065 31.715 31.700 0.134 0.000 1.937 407 V N 1.435 121.399 119.914 0.082 0.000 2.711 407 V HA 0.578 4.698 4.120 -0.001 0.000 0.304 407 V C -0.465 175.728 176.094 0.166 0.000 1.097 407 V CA -0.785 61.585 62.300 0.116 0.000 0.906 407 V CB 1.942 33.795 31.823 0.050 0.000 1.015 407 V HN 0.590 nan 8.190 nan 0.000 0.427 408 H N 1.932 121.009 119.070 0.011 0.000 2.864 408 H HA 0.766 5.321 4.556 -0.001 0.000 0.354 408 H C -0.389 174.937 175.328 -0.004 0.000 1.208 408 H CA -0.350 55.696 56.048 -0.003 0.000 1.191 408 H CB 1.885 31.641 29.762 -0.009 0.000 1.889 408 H HN 0.879 nan 8.280 nan 0.000 0.574 409 S N 1.136 116.778 115.700 -0.096 0.000 2.465 409 S HA 0.301 4.771 4.470 -0.001 0.000 0.279 409 S C -0.186 174.154 174.600 -0.435 0.000 1.201 409 S CA -0.778 57.294 58.200 -0.214 0.000 1.053 409 S CB 0.293 63.429 63.200 -0.106 0.000 0.953 409 S HN 0.570 nan 8.310 nan 0.000 0.488 410 K N 3.502 123.619 120.400 -0.471 0.000 2.316 410 K HA 0.420 4.739 4.320 -0.001 0.000 0.267 410 K C -0.545 175.712 176.600 -0.572 0.000 1.025 410 K CA -0.330 55.637 56.287 -0.533 0.000 0.896 410 K CB 1.019 33.192 32.500 -0.546 0.000 1.124 410 K HN 0.737 nan 8.250 nan 0.000 0.451 411 S N 3.440 118.831 115.700 -0.514 0.000 2.585 411 S HA 0.635 5.104 4.470 -0.001 0.000 0.277 411 S C -0.425 173.833 174.600 -0.570 0.000 1.241 411 S CA -0.686 57.285 58.200 -0.381 0.000 1.041 411 S CB 0.430 63.519 63.200 -0.185 0.000 0.987 411 S HN 0.374 nan 8.310 nan 0.000 0.512 412 F N -0.334 119.595 119.950 -0.035 0.000 2.664 412 F HA 0.546 5.073 4.527 -0.001 0.000 0.329 412 F C -0.550 175.264 175.800 0.023 0.000 1.090 412 F CA -1.261 56.743 58.000 0.006 0.000 0.978 412 F CB 1.076 40.069 39.000 -0.012 0.000 1.378 412 F HN 0.561 nan 8.300 nan 0.000 0.495 413 Y N 0.962 121.376 120.300 0.191 0.000 2.446 413 Y HA 0.536 5.085 4.550 -0.001 0.000 0.338 413 Y C -0.829 175.112 175.900 0.068 0.000 1.055 413 Y CA -0.774 57.380 58.100 0.091 0.000 1.101 413 Y CB 1.723 40.218 38.460 0.058 0.000 1.221 413 Y HN 0.641 nan 8.280 nan 0.000 0.460 414 N N 3.072 121.664 118.700 -0.180 0.000 2.697 414 N HA 0.128 4.867 4.740 -0.001 0.000 0.271 414 N C -1.073 174.367 175.510 -0.117 0.000 1.149 414 N CA -0.260 52.766 53.050 -0.039 0.000 0.939 414 N CB 0.941 39.398 38.487 -0.050 0.000 1.534 414 N HN 0.611 nan 8.380 nan 0.000 0.556 415 D N 1.398 121.837 120.400 0.065 0.000 2.349 415 D HA 0.035 4.674 4.640 -0.001 0.000 0.215 415 D C 0.565 176.908 176.300 0.071 0.000 1.016 415 D CA 0.694 54.737 54.000 0.071 0.000 0.870 415 D CB 0.469 41.395 40.800 0.210 0.000 0.917 415 D HN 0.632 nan 8.370 nan 0.000 0.524 416 Q N -0.301 119.576 119.800 0.128 0.000 2.491 416 Q HA 0.075 4.415 4.340 -0.001 0.000 0.214 416 Q C 1.565 177.598 176.000 0.055 0.000 0.970 416 Q CA 0.078 56.009 55.803 0.213 0.000 0.960 416 Q CB 0.269 29.121 28.738 0.190 0.000 0.996 416 Q HN 0.189 nan 8.270 nan 0.000 0.524 417 A N -0.062 122.731 122.820 -0.045 0.000 2.014 417 A HA -0.089 4.230 4.320 -0.001 0.000 0.218 417 A C 2.136 179.634 177.584 -0.143 0.000 1.163 417 A CA 0.792 52.773 52.037 -0.093 0.000 0.652 417 A CB -0.122 18.803 19.000 -0.125 0.000 0.808 417 A HN 0.236 nan 8.150 nan 0.000 0.449 418 V N -1.442 118.321 119.914 -0.252 0.000 2.307 418 V HA -0.232 3.888 4.120 -0.001 0.000 0.245 418 V C 1.678 177.496 176.094 -0.461 0.000 1.045 418 V CA 1.485 63.523 62.300 -0.436 0.000 1.024 418 V CB -1.046 30.368 31.823 -0.681 0.000 0.651 418 V HN 0.719 nan 8.190 nan 0.000 0.449 419 Y N 0.640 120.940 120.300 -0.000 0.000 2.596 419 Y HA 0.149 4.699 4.550 -0.001 0.000 0.316 419 Y C 2.275 178.181 175.900 0.009 0.000 1.156 419 Y CA 0.261 58.367 58.100 0.011 0.000 1.300 419 Y CB -0.773 37.692 38.460 0.008 0.000 1.130 419 Y HN 0.282 nan 8.280 nan 0.000 0.518 420 S N -0.905 114.819 115.700 0.040 0.000 2.399 420 S HA -0.253 4.216 4.470 -0.001 0.000 0.231 420 S C 1.785 176.422 174.600 0.062 0.000 1.022 420 S CA 1.014 59.233 58.200 0.032 0.000 0.983 420 S CB -0.183 63.007 63.200 -0.016 0.000 0.803 420 S HN 0.584 nan 8.310 nan 0.000 0.480 421 Q N 0.913 120.749 119.800 0.060 0.000 2.061 421 Q HA 0.011 4.350 4.340 -0.001 0.000 0.204 421 Q C 1.905 177.987 176.000 0.137 0.000 0.984 421 Q CA 1.511 57.366 55.803 0.087 0.000 0.846 421 Q CB -0.434 28.348 28.738 0.073 0.000 0.902 421 Q HN 0.592 nan 8.270 nan 0.000 0.421 422 L N 0.583 121.910 121.223 0.173 0.000 2.650 422 L HA -0.020 4.319 4.340 -0.001 0.000 0.235 422 L C 1.799 178.772 176.870 0.171 0.000 1.149 422 L CA -0.059 54.906 54.840 0.208 0.000 0.887 422 L CB -0.233 41.969 42.059 0.239 0.000 1.021 422 L HN 0.252 nan 8.230 nan 0.000 0.441 423 I N -0.350 120.302 120.570 0.136 0.000 2.188 423 I HA -0.188 3.981 4.170 -0.001 0.000 0.237 423 I C 2.618 178.821 176.117 0.144 0.000 1.073 423 I CA 0.902 62.266 61.300 0.107 0.000 1.359 423 I CB -0.191 37.851 38.000 0.070 0.000 1.083 423 I HN 0.267 nan 8.210 nan 0.000 0.412 424 R N 0.817 121.412 120.500 0.158 0.000 2.096 424 R HA -0.189 4.151 4.340 -0.001 0.000 0.235 424 R C 2.094 178.497 176.300 0.172 0.000 1.127 424 R CA 1.298 57.505 56.100 0.179 0.000 0.968 424 R CB -0.754 29.688 30.300 0.237 0.000 0.861 424 R HN 0.562 nan 8.270 nan 0.000 0.440 425 Q N -0.722 119.199 119.800 0.203 0.000 2.170 425 Q HA -0.085 4.254 4.340 -0.001 0.000 0.203 425 Q C 1.236 177.330 176.000 0.157 0.000 0.976 425 Q CA 1.335 57.242 55.803 0.174 0.000 0.858 425 Q CB 0.054 28.901 28.738 0.182 0.000 0.907 425 Q HN 0.314 nan 8.270 nan 0.000 0.433 426 F N -1.465 118.507 119.950 0.037 0.000 2.706 426 F HA 0.092 4.619 4.527 -0.001 0.000 0.308 426 F C 2.018 177.826 175.800 0.014 0.000 1.095 426 F CA -0.021 57.991 58.000 0.019 0.000 1.244 426 F CB 0.688 39.698 39.000 0.017 0.000 1.063 426 F HN -0.068 nan 8.300 nan 0.000 0.582 427 T N -1.275 113.396 114.554 0.195 0.000 2.614 427 T HA -0.167 4.182 4.350 -0.001 0.000 0.263 427 T C 1.747 176.497 174.700 0.082 0.000 1.055 427 T CA 2.056 64.225 62.100 0.116 0.000 1.162 427 T CB -0.215 68.717 68.868 0.107 0.000 0.863 427 T HN 0.149 nan 8.240 nan 0.000 0.414 428 S N -1.628 114.101 115.700 0.049 0.000 2.583 428 S HA 0.216 4.686 4.470 -0.001 0.000 0.264 428 S C 0.000 174.561 174.600 -0.066 0.000 1.008 428 S CA -0.290 57.911 58.200 0.001 0.000 1.435 428 S CB -0.062 63.140 63.200 0.002 0.000 1.236 428 S HN 0.251 nan 8.310 nan 0.000 0.669 429 L N 2.395 123.562 121.223 -0.094 0.000 3.970 429 L HA -0.200 4.140 4.340 -0.001 0.000 0.425 429 L C 1.208 177.781 176.870 -0.496 0.000 1.162 429 L CA 1.798 56.479 54.840 -0.264 0.000 0.968 429 L CB -2.308 39.643 42.059 -0.180 0.000 1.896 429 L HN 0.633 nan 8.230 nan 0.000 1.006 430 T N -5.050 109.313 114.554 -0.318 0.000 2.937 430 T HA 0.018 4.367 4.350 -0.001 0.000 0.260 430 T C 0.989 175.578 174.700 -0.185 0.000 1.051 430 T CA 0.598 62.560 62.100 -0.230 0.000 1.141 430 T CB -0.247 68.549 68.868 -0.120 0.000 0.879 430 T HN 0.535 nan 8.240 nan 0.000 0.459 431 H N 0.080 119.138 119.070 -0.020 0.000 2.741 431 H HA -0.107 4.449 4.556 -0.001 0.000 0.305 431 H C 1.249 176.518 175.328 -0.098 0.000 1.169 431 H CA 0.513 56.547 56.048 -0.023 0.000 1.144 431 H CB -2.429 27.323 29.762 -0.017 0.000 1.397 431 H HN 0.354 nan 8.280 nan 0.000 0.409 432 V N -0.957 118.898 119.914 -0.099 0.000 2.453 432 V HA -0.170 3.949 4.120 -0.001 0.000 0.247 432 V C 1.818 177.671 176.094 -0.401 0.000 1.048 432 V CA 1.923 64.029 62.300 -0.323 0.000 1.049 432 V CB -0.425 31.109 31.823 -0.482 0.000 0.672 432 V HN 0.280 nan 8.190 nan 0.000 0.457 433 F N 1.006 120.960 119.950 0.007 0.000 2.873 433 F HA 0.364 4.890 4.527 -0.001 0.000 0.289 433 F C 0.873 176.667 175.800 -0.011 0.000 1.206 433 F CA 0.055 58.054 58.000 -0.001 0.000 1.401 433 F CB -0.180 38.831 39.000 0.017 0.000 0.996 433 F HN 0.172 nan 8.300 nan 0.000 0.511 434 N N 0.332 119.054 118.700 0.037 0.000 2.971 434 N HA 0.012 4.751 4.740 -0.001 0.000 0.193 434 N C 0.781 176.225 175.510 -0.111 0.000 1.259 434 N CA -0.009 53.045 53.050 0.006 0.000 1.656 434 N CB 0.053 38.587 38.487 0.077 0.000 1.566 434 N HN -0.058 nan 8.380 nan 0.000 0.631 435 R N -0.331 119.957 120.500 -0.354 0.000 2.235 435 R HA 0.166 4.506 4.340 -0.001 0.000 0.213 435 R C -0.185 175.891 176.300 -0.373 0.000 1.059 435 R CA 0.867 56.654 56.100 -0.521 0.000 0.997 435 R CB -0.017 29.727 30.300 -0.925 0.000 0.884 435 R HN 0.312 nan 8.270 nan 0.000 0.462 436 F N 0.371 120.327 119.950 0.010 0.000 2.597 436 F HA 0.287 4.813 4.527 -0.001 0.000 0.336 436 F C -1.532 174.269 175.800 0.001 0.000 1.432 436 F CA -1.901 56.104 58.000 0.008 0.000 1.120 436 F CB 1.205 40.209 39.000 0.006 0.000 1.253 436 F HN -0.142 nan 8.300 nan 0.000 0.546 437 P HA -0.206 nan 4.420 nan 0.000 0.220 437 P C 1.328 178.662 177.300 0.057 0.000 1.148 437 P CA 1.516 64.632 63.100 0.025 0.000 0.803 437 P CB 0.282 31.913 31.700 -0.115 0.000 0.782 438 E N -0.332 119.919 120.200 0.084 0.000 2.076 438 E HA -0.092 4.258 4.350 -0.001 0.000 0.190 438 E C 0.819 177.499 176.600 0.133 0.000 0.979 438 E CA 0.500 56.955 56.400 0.090 0.000 0.807 438 E CB -1.433 28.315 29.700 0.080 0.000 0.761 438 E HN 0.124 nan 8.360 nan 0.000 0.454 439 N N 1.822 120.620 118.700 0.162 0.000 2.475 439 N HA -0.050 4.690 4.740 -0.001 0.000 0.267 439 N C 0.252 175.856 175.510 0.155 0.000 1.169 439 N CA 0.061 53.228 53.050 0.196 0.000 0.947 439 N CB 0.936 39.498 38.487 0.125 0.000 1.061 439 N HN 0.050 nan 8.380 nan 0.000 0.466 440 Q N 3.240 123.159 119.800 0.198 0.000 2.373 440 Q HA 0.131 4.471 4.340 -0.001 0.000 0.206 440 Q C 0.660 176.729 176.000 0.115 0.000 0.942 440 Q CA 0.178 56.091 55.803 0.183 0.000 0.953 440 Q CB 0.239 29.147 28.738 0.282 0.000 1.022 440 Q HN 0.687 nan 8.270 nan 0.000 0.502 441 I N -1.797 118.745 120.570 -0.046 0.000 3.534 441 I HA -0.086 4.083 4.170 -0.001 0.000 0.251 441 I C 0.953 176.990 176.117 -0.133 0.000 1.136 441 I CA 0.114 61.326 61.300 -0.147 0.000 1.475 441 I CB 0.147 37.876 38.000 -0.451 0.000 1.526 441 I HN 0.000 nan 8.210 nan 0.000 0.454 442 L N 1.594 122.724 121.223 -0.153 0.000 2.622 442 L HA 0.215 4.554 4.340 -0.001 0.000 0.233 442 L C 1.327 178.324 176.870 0.211 0.000 1.156 442 L CA 0.097 54.914 54.840 -0.038 0.000 0.866 442 L CB -1.927 39.972 42.059 -0.267 0.000 0.980 442 L HN 0.150 nan 8.230 nan 0.000 0.448 443 A N 0.487 123.389 122.820 0.136 0.000 2.504 443 A HA 0.102 4.422 4.320 -0.001 0.000 0.242 443 A C 0.638 178.295 177.584 0.122 0.000 1.100 443 A CA -0.287 51.835 52.037 0.142 0.000 0.786 443 A CB -0.139 18.916 19.000 0.091 0.000 1.050 443 A HN 0.542 nan 8.150 nan 0.000 0.512 444 R N 0.968 121.525 120.500 0.095 0.000 2.473 444 R HA 0.267 4.607 4.340 -0.001 0.000 0.315 444 R C -2.559 173.776 176.300 0.059 0.000 0.972 444 R CA -0.633 55.516 56.100 0.080 0.000 1.047 444 R CB -0.643 29.698 30.300 0.069 0.000 0.932 444 R HN 0.432 nan 8.270 nan 0.000 0.411 445 P HA 0.128 nan 4.420 nan 0.000 0.271 445 P C -2.322 174.981 177.300 0.005 0.000 1.218 445 P CA -1.394 61.729 63.100 0.039 0.000 0.780 445 P CB 0.281 32.013 31.700 0.052 0.000 0.901 446 P HA 0.168 nan 4.420 nan 0.000 0.272 446 P C -0.647 176.614 177.300 -0.065 0.000 1.240 446 P CA -0.190 62.880 63.100 -0.051 0.000 0.791 446 P CB 0.500 32.154 31.700 -0.078 0.000 0.978 447 A N 1.930 124.701 122.820 -0.082 0.000 2.295 447 A HA 0.666 4.986 4.320 -0.001 0.000 0.318 447 A C -2.331 175.184 177.584 -0.115 0.000 1.134 447 A CA -1.667 50.316 52.037 -0.090 0.000 0.827 447 A CB -0.544 18.405 19.000 -0.085 0.000 1.136 447 A HN 0.372 nan 8.150 nan 0.000 0.493 448 P HA 0.269 nan 4.420 nan 0.000 0.276 448 P C 0.880 178.107 177.300 -0.121 0.000 1.252 448 P CA -0.146 62.904 63.100 -0.083 0.000 0.802 448 P CB 0.757 32.476 31.700 0.032 0.000 1.035 449 T N -1.109 113.362 114.554 -0.139 0.000 2.904 449 T HA -0.020 4.329 4.350 -0.001 0.000 0.267 449 T C 0.953 175.393 174.700 -0.433 0.000 1.059 449 T CA 0.922 62.825 62.100 -0.329 0.000 1.137 449 T CB -0.778 67.884 68.868 -0.342 0.000 0.879 449 T HN 0.447 nan 8.240 nan 0.000 0.467 450 I N 0.011 120.452 120.570 -0.215 0.000 2.405 450 I HA 0.563 4.733 4.170 -0.001 0.000 0.280 450 I C -0.618 175.459 176.117 -0.066 0.000 1.027 450 I CA -0.796 60.414 61.300 -0.150 0.000 1.161 450 I CB 1.690 39.608 38.000 -0.137 0.000 1.300 450 I HN -0.289 nan 8.210 nan 0.000 0.463 451 T N 4.643 119.193 114.554 -0.007 0.000 2.799 451 T HA 0.517 4.866 4.350 -0.001 0.000 0.286 451 T C 0.210 174.967 174.700 0.095 0.000 0.973 451 T CA -0.243 61.870 62.100 0.022 0.000 1.035 451 T CB 0.951 69.811 68.868 -0.014 0.000 0.932 451 T HN 0.818 nan 8.240 nan 0.000 0.469 452 T N 1.048 115.618 114.554 0.026 0.000 2.859 452 T HA 0.746 5.095 4.350 -0.001 0.000 0.281 452 T C -0.555 174.164 174.700 0.032 0.000 1.005 452 T CA -0.738 61.367 62.100 0.009 0.000 1.025 452 T CB 1.257 70.095 68.868 -0.050 0.000 0.977 452 T HN 0.282 nan 8.240 nan 0.000 0.458 453 V N 3.016 122.967 119.914 0.062 0.000 2.531 453 V HA 0.463 4.582 4.120 -0.001 0.000 0.301 453 V C 0.418 176.573 176.094 0.101 0.000 1.034 453 V CA -1.090 61.260 62.300 0.082 0.000 0.865 453 V CB 2.089 33.992 31.823 0.135 0.000 0.995 453 V HN 1.170 nan 8.190 nan 0.000 0.424 454 S N 2.976 118.790 115.700 0.189 0.000 2.519 454 S HA 0.160 4.629 4.470 -0.001 0.000 0.320 454 S C -0.112 174.585 174.600 0.162 0.000 1.179 454 S CA -0.224 58.059 58.200 0.137 0.000 1.173 454 S CB -0.098 63.168 63.200 0.110 0.000 1.224 454 S HN 0.846 nan 8.310 nan 0.000 0.542 455 E N 3.798 124.047 120.200 0.081 0.000 2.146 455 E HA 0.135 4.485 4.350 -0.001 0.000 0.282 455 E C -0.413 176.284 176.600 0.162 0.000 0.989 455 E CA -0.691 55.780 56.400 0.118 0.000 0.799 455 E CB 0.497 30.229 29.700 0.053 0.000 1.088 455 E HN 0.647 nan 8.360 nan 0.000 0.397 456 N N 2.660 121.437 118.700 0.128 0.000 2.492 456 N HA 0.133 4.872 4.740 -0.001 0.000 0.260 456 N C -0.960 174.693 175.510 0.238 0.000 1.215 456 N CA 0.140 53.290 53.050 0.166 0.000 0.923 456 N CB 1.690 40.259 38.487 0.136 0.000 1.092 456 N HN 0.234 nan 8.380 nan 0.000 0.448 457 V N 3.348 123.402 119.914 0.232 0.000 2.971 457 V HA 0.346 4.466 4.120 -0.001 0.000 0.309 457 V C -2.365 173.794 176.094 0.107 0.000 1.130 457 V CA -1.853 60.510 62.300 0.106 0.000 0.964 457 V CB 2.706 34.554 31.823 0.042 0.000 1.029 457 V HN 0.529 nan 8.190 nan 0.000 0.427 458 P HA 0.268 nan 4.420 nan 0.000 0.267 458 P C -1.006 176.310 177.300 0.027 0.000 1.209 458 P CA 0.131 63.195 63.100 -0.060 0.000 0.763 458 P CB 0.818 32.406 31.700 -0.187 0.000 0.816 459 A N 4.622 127.503 122.820 0.103 0.000 2.288 459 A HA 0.604 4.923 4.320 -0.001 0.000 0.320 459 A C -0.527 177.112 177.584 0.091 0.000 1.217 459 A CA -0.497 51.591 52.037 0.086 0.000 0.840 459 A CB 0.222 19.296 19.000 0.123 0.000 1.179 459 A HN 0.439 nan 8.150 nan 0.000 0.504 460 L N 1.502 122.748 121.223 0.038 0.000 2.481 460 L HA 0.595 4.934 4.340 -0.001 0.000 0.255 460 L C -0.215 176.639 176.870 -0.027 0.000 1.192 460 L CA -0.705 54.145 54.840 0.017 0.000 0.924 460 L CB 0.063 42.126 42.059 0.006 0.000 1.179 460 L HN 0.466 nan 8.230 nan 0.000 0.491 461 T N -2.685 111.834 114.554 -0.058 0.000 2.876 461 T HA 0.529 4.879 4.350 -0.001 0.000 0.289 461 T C -0.723 173.832 174.700 -0.242 0.000 1.014 461 T CA -0.533 61.480 62.100 -0.144 0.000 0.986 461 T CB 2.468 71.239 68.868 -0.162 0.000 1.021 461 T HN 0.308 nan 8.240 nan 0.000 0.458 462 D N 0.220 120.494 120.400 -0.211 0.000 2.336 462 D HA 0.182 4.821 4.640 -0.001 0.000 0.249 462 D C 0.464 176.602 176.300 -0.270 0.000 1.213 462 D CA -0.057 53.833 54.000 -0.182 0.000 0.870 462 D CB 0.637 41.376 40.800 -0.101 0.000 1.076 462 D HN 0.663 nan 8.370 nan 0.000 0.483 463 H N 1.943 120.955 119.070 -0.098 0.000 2.548 463 H HA 0.261 4.817 4.556 -0.001 0.000 0.268 463 H C 1.384 176.683 175.328 -0.048 0.000 0.975 463 H CA 0.848 56.850 56.048 -0.077 0.000 1.195 463 H CB 0.407 30.086 29.762 -0.138 0.000 1.397 463 H HN 0.698 nan 8.280 nan 0.000 0.572 464 G N -0.380 108.430 108.800 0.017 0.000 2.548 464 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.208 464 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.208 464 G C -0.533 174.377 174.900 0.017 0.000 1.308 464 G CA -0.395 44.713 45.100 0.013 0.000 0.924 464 G HN 0.207 nan 8.290 nan 0.000 0.540 465 T N 1.333 115.898 114.554 0.019 0.000 2.756 465 T HA 0.629 4.979 4.350 -0.001 0.000 0.290 465 T C 0.310 175.028 174.700 0.030 0.000 0.985 465 T CA -0.184 61.929 62.100 0.022 0.000 0.955 465 T CB 0.870 69.753 68.868 0.024 0.000 0.930 465 T HN 0.636 nan 8.240 nan 0.000 0.451 466 L N 4.816 126.055 121.223 0.027 0.000 2.330 466 L HA 0.583 4.922 4.340 -0.001 0.000 0.271 466 L C -2.161 174.736 176.870 0.045 0.000 1.013 466 L CA -2.826 52.032 54.840 0.030 0.000 0.816 466 L CB 1.178 43.243 42.059 0.010 0.000 1.287 466 L HN 0.323 nan 8.230 nan 0.000 0.435 467 P HA 0.123 nan 4.420 nan 0.000 0.269 467 P C -1.144 176.199 177.300 0.073 0.000 1.209 467 P CA -0.235 62.914 63.100 0.082 0.000 0.776 467 P CB 1.230 32.977 31.700 0.080 0.000 0.876 468 L N 2.464 123.750 121.223 0.106 0.000 2.385 468 L HA 0.453 4.793 4.340 -0.001 0.000 0.273 468 L C 0.146 177.064 176.870 0.080 0.000 0.990 468 L CA -1.064 53.817 54.840 0.069 0.000 0.821 468 L CB 1.478 43.576 42.059 0.065 0.000 1.279 468 L HN 0.323 nan 8.230 nan 0.000 0.412 469 R N 2.449 122.968 120.500 0.032 0.000 2.543 469 R HA 0.167 4.506 4.340 -0.001 0.000 0.277 469 R C -0.051 176.247 176.300 -0.002 0.000 1.074 469 R CA -0.194 55.925 56.100 0.031 0.000 1.076 469 R CB 0.676 30.983 30.300 0.010 0.000 0.993 469 R HN 0.713 nan 8.270 nan 0.000 0.459 470 N N 0.430 119.138 118.700 0.014 0.000 2.314 470 N HA 0.008 4.748 4.740 -0.001 0.000 0.200 470 N C -1.089 174.394 175.510 -0.045 0.000 1.135 470 N CA 0.003 53.042 53.050 -0.018 0.000 0.835 470 N CB 0.823 39.348 38.487 0.063 0.000 0.989 470 N HN 0.393 nan 8.380 nan 0.000 0.478 471 S N -0.032 115.646 115.700 -0.038 0.000 2.571 471 S HA 0.440 4.909 4.470 -0.001 0.000 0.238 471 S C -0.596 173.982 174.600 -0.038 0.000 1.153 471 S CA -0.778 57.401 58.200 -0.035 0.000 1.141 471 S CB 0.236 63.426 63.200 -0.017 0.000 1.133 471 S HN 0.062 nan 8.310 nan 0.000 0.464 472 I N 2.773 123.314 120.570 -0.047 0.000 2.307 472 I HA 0.440 4.609 4.170 -0.001 0.000 0.289 472 I C 1.120 177.219 176.117 -0.029 0.000 1.021 472 I CA -0.640 60.632 61.300 -0.047 0.000 1.224 472 I CB 1.089 39.049 38.000 -0.067 0.000 1.376 472 I HN 0.809 nan 8.210 nan 0.000 0.470 473 G N 3.725 112.508 108.800 -0.028 0.000 2.484 473 G HA2 0.177 4.136 3.960 -0.001 0.000 0.235 473 G HA3 0.177 4.136 3.960 -0.001 0.000 0.235 473 G C 0.987 175.880 174.900 -0.012 0.000 1.282 473 G CA -0.334 44.755 45.100 -0.019 0.000 0.857 473 G HN 0.897 nan 8.290 nan 0.000 0.571 474 G N -0.630 108.171 108.800 0.002 0.000 3.234 474 G HA2 0.316 4.275 3.960 -0.001 0.000 0.221 474 G HA3 0.316 4.275 3.960 -0.001 0.000 0.221 474 G C 0.363 175.271 174.900 0.013 0.000 1.229 474 G CA 0.713 45.822 45.100 0.014 0.000 0.909 474 G HN 1.382 nan 8.290 nan 0.000 0.510 475 V N -3.077 116.837 119.914 -0.001 0.000 2.666 475 V HA 0.355 4.474 4.120 -0.001 0.000 0.261 475 V C -0.665 175.414 176.094 -0.026 0.000 0.892 475 V CA -1.260 61.040 62.300 0.000 0.000 0.937 475 V CB 0.363 32.189 31.823 0.005 0.000 1.063 475 V HN -0.014 nan 8.190 nan 0.000 0.494 476 Q N 1.901 121.678 119.800 -0.039 0.000 2.299 476 Q HA 0.522 4.861 4.340 -0.001 0.000 0.246 476 Q C -0.243 175.682 176.000 -0.126 0.000 0.935 476 Q CA -0.073 55.680 55.803 -0.085 0.000 0.887 476 Q CB 2.349 31.036 28.738 -0.085 0.000 1.223 476 Q HN 0.762 nan 8.270 nan 0.000 0.439 477 R N 0.666 121.057 120.500 -0.182 0.000 2.338 477 R HA 0.488 4.827 4.340 -0.001 0.000 0.317 477 R C -1.250 174.860 176.300 -0.317 0.000 0.968 477 R CA -0.355 55.605 56.100 -0.234 0.000 0.849 477 R CB 0.969 31.149 30.300 -0.201 0.000 1.128 477 R HN 0.318 nan 8.270 nan 0.000 0.448 478 V N 3.653 123.290 119.914 -0.461 0.000 2.459 478 V HA 0.526 4.646 4.120 -0.001 0.000 0.295 478 V C -0.559 175.337 176.094 -0.331 0.000 1.029 478 V CA -0.567 61.451 62.300 -0.471 0.000 0.874 478 V CB 1.991 33.257 31.823 -0.927 0.000 0.985 478 V HN 0.874 nan 8.190 nan 0.000 0.438 479 T N 5.548 120.002 114.554 -0.167 0.000 3.031 479 T HA 0.478 4.827 4.350 -0.001 0.000 0.305 479 T C -0.585 174.027 174.700 -0.146 0.000 0.985 479 T CA -0.315 61.732 62.100 -0.088 0.000 1.008 479 T CB 1.030 69.914 68.868 0.026 0.000 1.005 479 T HN 0.375 nan 8.240 nan 0.000 0.444 480 I N 4.173 124.620 120.570 -0.205 0.000 2.282 480 I HA 0.244 4.414 4.170 -0.001 0.000 0.290 480 I C 1.329 177.371 176.117 -0.125 0.000 1.090 480 I CA -0.558 60.548 61.300 -0.323 0.000 1.231 480 I CB -0.396 37.367 38.000 -0.395 0.000 1.434 480 I HN 0.694 nan 8.210 nan 0.000 0.487 481 T N 2.241 116.764 114.554 -0.051 0.000 2.847 481 T HA 0.342 4.691 4.350 -0.001 0.000 0.279 481 T C 0.057 174.746 174.700 -0.018 0.000 0.984 481 T CA -0.628 61.489 62.100 0.028 0.000 0.988 481 T CB 2.271 71.220 68.868 0.135 0.000 1.040 481 T HN 0.621 nan 8.240 nan 0.000 0.528 482 D N -0.098 120.298 120.400 -0.006 0.000 2.595 482 D HA 0.354 4.994 4.640 -0.001 0.000 0.268 482 D C 1.366 177.510 176.300 -0.260 0.000 1.181 482 D CA -0.436 53.500 54.000 -0.108 0.000 1.085 482 D CB 1.221 42.041 40.800 0.033 0.000 1.186 482 D HN 0.650 nan 8.370 nan 0.000 0.621 483 A N -0.513 122.128 122.820 -0.299 0.000 2.216 483 A HA -0.062 4.257 4.320 -0.001 0.000 0.214 483 A C 1.556 179.098 177.584 -0.072 0.000 1.160 483 A CA 0.772 52.644 52.037 -0.275 0.000 0.725 483 A CB -0.477 18.393 19.000 -0.215 0.000 0.784 483 A HN 0.482 nan 8.150 nan 0.000 0.472 484 R N -1.713 118.778 120.500 -0.016 0.000 2.662 484 R HA 0.319 4.659 4.340 -0.001 0.000 0.396 484 R C -0.074 176.287 176.300 0.101 0.000 1.096 484 R CA -0.413 55.722 56.100 0.059 0.000 1.081 484 R CB 0.114 30.446 30.300 0.053 0.000 1.382 484 R HN 0.352 nan 8.270 nan 0.000 0.580 485 R N 1.564 122.134 120.500 0.116 0.000 3.184 485 R HA -0.218 4.122 4.340 -0.001 0.000 0.242 485 R C -0.646 175.701 176.300 0.079 0.000 0.907 485 R CA 0.832 57.011 56.100 0.130 0.000 0.618 485 R CB -0.654 29.743 30.300 0.162 0.000 1.016 485 R HN 0.133 nan 8.270 nan 0.000 0.469 486 R N -0.450 120.104 120.500 0.089 0.000 2.803 486 R HA 0.276 4.615 4.340 -0.001 0.000 0.276 486 R C 0.291 176.587 176.300 -0.007 0.000 0.978 486 R CA -0.421 55.687 56.100 0.012 0.000 0.939 486 R CB 1.547 31.834 30.300 -0.022 0.000 1.179 486 R HN 0.233 nan 8.270 nan 0.000 0.472 487 T N -1.627 112.869 114.554 -0.097 0.000 2.930 487 T HA 0.045 4.394 4.350 -0.001 0.000 0.306 487 T C 0.400 175.044 174.700 -0.092 0.000 1.045 487 T CA -0.449 61.606 62.100 -0.076 0.000 1.134 487 T CB 0.441 69.261 68.868 -0.079 0.000 0.961 487 T HN 0.596 nan 8.240 nan 0.000 0.545 488 C N 7.422 126.718 119.300 -0.006 0.000 2.265 488 C HA 0.626 5.085 4.460 -0.001 0.000 0.332 488 C C -1.903 173.081 174.990 -0.009 0.000 1.248 488 C CA -1.903 57.149 59.018 0.057 0.000 1.727 488 C CB 0.135 27.945 27.740 0.117 0.000 2.348 488 C HN 0.823 nan 8.230 nan 0.000 0.519 489 P HA 0.198 nan 4.420 nan 0.000 0.243 489 P C -0.309 176.954 177.300 -0.062 0.000 1.672 489 P CA 0.486 63.483 63.100 -0.171 0.000 1.000 489 P CB -0.651 30.871 31.700 -0.297 0.000 1.562 490 Y N -1.633 118.666 120.300 -0.002 0.000 2.500 490 Y HA 0.184 4.733 4.550 -0.001 0.000 0.246 490 Y C 0.757 176.669 175.900 0.019 0.000 1.146 490 Y CA -0.525 57.576 58.100 0.001 0.000 1.230 490 Y CB 1.223 39.692 38.460 0.016 0.000 1.214 490 Y HN -0.312 nan 8.280 nan 0.000 0.526 491 V N 1.689 121.709 119.914 0.175 0.000 2.370 491 V HA -0.062 4.058 4.120 -0.001 0.000 0.257 491 V C 0.353 176.532 176.094 0.141 0.000 1.064 491 V CA 0.503 62.877 62.300 0.123 0.000 0.975 491 V CB -0.331 31.554 31.823 0.103 0.000 1.067 491 V HN 0.435 nan 8.190 nan 0.000 0.485 492 Y N 3.184 123.406 120.300 -0.130 0.000 2.397 492 Y HA 0.132 4.681 4.550 -0.001 0.000 0.292 492 Y C 1.512 177.039 175.900 -0.620 0.000 1.115 492 Y CA 0.520 58.434 58.100 -0.310 0.000 1.208 492 Y CB 0.680 39.013 38.460 -0.212 0.000 1.046 492 Y HN 0.434 nan 8.280 nan 0.000 0.552 493 K N 0.719 121.043 120.400 -0.126 0.000 2.579 493 K HA 0.616 4.936 4.320 -0.001 0.000 0.250 493 K C -1.550 175.120 176.600 0.117 0.000 0.952 493 K CA -0.452 55.786 56.287 -0.081 0.000 0.857 493 K CB 1.213 33.712 32.500 -0.002 0.000 1.123 493 K HN 0.008 nan 8.250 nan 0.000 0.433 494 A N 3.909 126.852 122.820 0.205 0.000 2.350 494 A HA 0.887 5.206 4.320 -0.001 0.000 0.324 494 A C -1.654 176.209 177.584 0.465 0.000 1.118 494 A CA -0.637 51.644 52.037 0.406 0.000 0.783 494 A CB 0.953 20.237 19.000 0.474 0.000 1.236 494 A HN 0.599 nan 8.150 nan 0.000 0.457 495 L N 0.397 121.925 121.223 0.508 0.000 2.469 495 L HA 0.832 5.172 4.340 -0.001 0.000 0.256 495 L C -0.015 177.018 176.870 0.273 0.000 1.006 495 L CA 0.197 55.254 54.840 0.361 0.000 0.832 495 L CB 2.448 44.648 42.059 0.234 0.000 1.421 495 L HN 1.046 nan 8.230 nan 0.000 0.410 496 G N 2.499 111.420 108.800 0.202 0.000 2.741 496 G HA2 0.646 4.605 3.960 -0.001 0.000 0.293 496 G HA3 0.646 4.605 3.960 -0.001 0.000 0.293 496 G C -1.691 173.272 174.900 0.105 0.000 1.457 496 G CA -0.240 44.912 45.100 0.086 0.000 1.098 496 G HN 0.434 nan 8.290 nan 0.000 0.536 497 I N 2.544 123.130 120.570 0.026 0.000 2.410 497 I HA 0.353 4.523 4.170 -0.001 0.000 0.286 497 I C -0.454 175.600 176.117 -0.105 0.000 1.009 497 I CA -0.982 60.308 61.300 -0.017 0.000 1.111 497 I CB 2.093 40.103 38.000 0.017 0.000 1.262 497 I HN 0.114 nan 8.210 nan 0.000 0.443 498 V N 4.345 124.162 119.914 -0.162 0.000 2.513 498 V HA 0.447 4.567 4.120 -0.001 0.000 0.299 498 V C 0.006 175.989 176.094 -0.186 0.000 1.035 498 V CA -0.585 61.626 62.300 -0.149 0.000 0.889 498 V CB 1.729 33.477 31.823 -0.125 0.000 0.988 498 V HN 0.770 nan 8.190 nan 0.000 0.440 499 S N 5.039 120.663 115.700 -0.128 0.000 2.269 499 S HA 0.412 4.881 4.470 -0.001 0.000 0.194 499 S C -2.740 171.826 174.600 -0.057 0.000 1.547 499 S CA -1.191 56.944 58.200 -0.109 0.000 1.186 499 S CB 0.761 63.914 63.200 -0.079 0.000 1.069 499 S HN 0.573 nan 8.310 nan 0.000 0.473 500 P HA 0.289 nan 4.420 nan 0.000 0.268 500 P C -0.275 177.105 177.300 0.134 0.000 1.205 500 P CA -0.125 62.954 63.100 -0.034 0.000 0.771 500 P CB 0.456 31.996 31.700 -0.266 0.000 0.858 501 R N 0.431 121.157 120.500 0.377 0.000 2.663 501 R HA 0.577 4.916 4.340 -0.001 0.000 0.267 501 R C -0.597 175.927 176.300 0.374 0.000 1.038 501 R CA -1.221 55.146 56.100 0.444 0.000 0.886 501 R CB 0.428 30.840 30.300 0.187 0.000 1.249 501 R HN 0.159 nan 8.270 nan 0.000 0.463 502 V N 0.128 120.038 119.914 -0.008 0.000 3.051 502 V HA 0.230 4.350 4.120 -0.001 0.000 0.306 502 V C 0.268 176.263 176.094 -0.165 0.000 1.083 502 V CA -0.463 61.601 62.300 -0.393 0.000 1.104 502 V CB 0.610 32.124 31.823 -0.515 0.000 1.027 502 V HN 0.710 nan 8.190 nan 0.000 0.483 503 L N 1.271 122.381 121.223 -0.188 0.000 3.195 503 L HA 0.287 4.627 4.340 -0.001 0.000 0.290 503 L C 0.977 177.812 176.870 -0.057 0.000 1.092 503 L CA 1.304 56.103 54.840 -0.069 0.000 1.094 503 L CB 0.155 42.218 42.059 0.007 0.000 1.743 503 L HN 1.128 nan 8.230 nan 0.000 0.579 504 S N -1.973 113.677 115.700 -0.082 0.000 4.078 504 S HA 0.753 5.223 4.470 -0.001 0.000 0.290 504 S C -0.166 174.402 174.600 -0.054 0.000 1.069 504 S CA -0.033 58.148 58.200 -0.031 0.000 1.246 504 S CB 2.407 65.639 63.200 0.053 0.000 1.659 504 S HN -0.017 nan 8.310 nan 0.000 0.624 505 S N -0.451 115.258 115.700 0.016 0.000 2.873 505 S HA 0.583 5.053 4.470 -0.001 0.000 0.303 505 S C -1.641 173.016 174.600 0.095 0.000 1.222 505 S CA -1.036 57.169 58.200 0.008 0.000 0.923 505 S CB 0.817 64.008 63.200 -0.016 0.000 1.286 505 S HN 0.650 nan 8.310 nan 0.000 0.571 506 R N 1.451 121.988 120.500 0.062 0.000 2.312 506 R HA 0.702 5.042 4.340 -0.001 0.000 0.310 506 R C -0.244 176.078 176.300 0.037 0.000 1.064 506 R CA 0.037 56.191 56.100 0.088 0.000 0.983 506 R CB 0.608 30.971 30.300 0.104 0.000 1.139 506 R HN 0.919 nan 8.270 nan 0.000 0.536 507 T N 0.000 114.564 114.554 0.017 0.000 3.816 507 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 507 T CA 0.000 nan 62.100 nan 0.000 1.349 507 T CB 0.000 nan 68.868 nan 0.000 0.612 507 T HN 0.000 nan 8.240 nan 0.000 0.658