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 2ome_1_C DATA FIRST_RESID 33 DATA SEQUENCE RPLVALLDGR DCTVEMPILK DLATVAFCDA QSTQEIHEKV LNEAVGAMMY DATA SEQUENCE HTITLTREDL EKFKALRVIV RIGSGYDNVD IKAAGELGIA VCNIPSAAVE DATA SEQUENCE ETADSTICHI LNLYRRNTWL YQALREGTRV QSVEQIREVA SGAARIRGET DATA SEQUENCE LGLIGFGRTG QAVAVRAKAF GFSVIFYDPY LQDGIERSLG VQRVYTLQDL DATA SEQUENCE LYQSDCVSLH CNLNEHNHHL INDFTIKQMR QGAFLVNAAR GGLVDEKALA DATA SEQUENCE QALKEGRIRG AALDVHESEP FSFAQGPLKD APNLICTPHT AWYSEQASLE DATA SEQUENCE MREAAATEIR RAITGRIPES LRNCVNKEFF 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 33 R HA 0.000 nan 4.340 nan 0.000 0.208 33 R C 0.000 176.309 176.300 0.015 0.000 0.893 33 R CA 0.000 56.107 56.100 0.012 0.000 0.921 33 R CB 0.000 30.306 30.300 0.010 0.000 0.687 34 P HA -0.016 nan 4.420 nan 0.000 0.264 34 P C -0.757 176.556 177.300 0.022 0.000 1.183 34 P CA -0.359 62.753 63.100 0.020 0.000 0.763 34 P CB 0.394 32.104 31.700 0.017 0.000 0.807 35 L N 4.856 126.096 121.223 0.029 0.000 2.289 35 L HA 0.397 4.737 4.340 -0.001 0.000 0.285 35 L C -0.914 175.978 176.870 0.037 0.000 1.049 35 L CA -0.267 54.593 54.840 0.033 0.000 0.804 35 L CB 1.240 43.323 42.059 0.040 0.000 1.195 35 L HN 0.087 nan 8.230 nan 0.000 0.428 36 V N 5.145 125.080 119.914 0.035 0.000 2.444 36 V HA 0.802 4.922 4.120 -0.001 0.000 0.294 36 V C 0.058 176.181 176.094 0.048 0.000 1.022 36 V CA -0.518 61.802 62.300 0.034 0.000 0.850 36 V CB 1.163 32.999 31.823 0.021 0.000 0.992 36 V HN 0.972 nan 8.190 nan 0.000 0.426 37 A N 5.203 128.058 122.820 0.059 0.000 2.304 37 A HA 0.765 5.084 4.320 -0.001 0.000 0.323 37 A C -0.603 177.028 177.584 0.079 0.000 1.195 37 A CA -0.536 51.550 52.037 0.082 0.000 0.826 37 A CB 1.051 20.117 19.000 0.111 0.000 1.184 37 A HN 0.887 nan 8.150 nan 0.000 0.496 38 L N 5.062 126.354 121.223 0.114 0.000 2.282 38 L HA 0.244 4.583 4.340 -0.001 0.000 0.287 38 L C 0.425 177.385 176.870 0.150 0.000 1.075 38 L CA -0.427 54.483 54.840 0.116 0.000 0.839 38 L CB 0.383 42.540 42.059 0.164 0.000 1.219 38 L HN 0.909 nan 8.230 nan 0.000 0.434 39 L N 3.411 124.700 121.223 0.110 0.000 2.005 39 L HA -0.088 4.252 4.340 -0.001 0.000 0.207 39 L C 1.023 177.979 176.870 0.143 0.000 1.072 39 L CA 1.017 55.936 54.840 0.131 0.000 0.744 39 L CB -0.324 41.807 42.059 0.119 0.000 0.895 39 L HN 0.692 nan 8.230 nan 0.000 0.433 40 D N -0.362 120.125 120.400 0.146 0.000 3.035 40 D HA 0.309 4.948 4.640 -0.001 0.000 0.290 40 D C 0.199 176.591 176.300 0.153 0.000 1.360 40 D CA -0.112 53.967 54.000 0.131 0.000 0.862 40 D CB 0.417 41.264 40.800 0.079 0.000 1.078 40 D HN 0.153 nan 8.370 nan 0.000 0.487 41 G N -0.566 108.341 108.800 0.178 0.000 2.690 41 G HA2 0.379 4.338 3.960 -0.001 0.000 0.291 41 G HA3 0.379 4.338 3.960 -0.001 0.000 0.291 41 G C -0.069 174.851 174.900 0.033 0.000 1.403 41 G CA -0.914 44.247 45.100 0.102 0.000 0.864 41 G HN 0.093 nan 8.290 nan 0.000 0.480 42 R N -0.625 119.761 120.500 -0.189 0.000 2.119 42 R HA 0.107 4.447 4.340 -0.001 0.000 0.202 42 R C -0.211 175.555 176.300 -0.891 0.000 1.114 42 R CA 0.037 55.759 56.100 -0.630 0.000 1.089 42 R CB -0.028 30.072 30.300 -0.334 0.000 1.000 42 R HN 0.444 nan 8.270 nan 0.000 0.487 43 D N 0.600 120.763 120.400 -0.395 0.000 2.458 43 D HA -0.046 4.593 4.640 -0.001 0.000 0.243 43 D C -0.680 175.542 176.300 -0.129 0.000 1.146 43 D CA 0.215 54.072 54.000 -0.238 0.000 0.877 43 D CB 1.296 42.035 40.800 -0.100 0.000 1.176 43 D HN 0.307 nan 8.370 nan 0.000 0.461 44 C N 3.487 122.738 119.300 -0.081 0.000 3.489 44 C HA 0.165 4.624 4.460 -0.001 0.000 0.264 44 C C 1.846 176.864 174.990 0.047 0.000 2.026 44 C CA 0.441 59.480 59.018 0.034 0.000 1.705 44 C CB -1.183 26.630 27.740 0.122 0.000 3.389 44 C HN 0.774 nan 8.230 nan 0.000 0.459 45 T N -2.250 112.320 114.554 0.027 0.000 3.054 45 T HA -0.004 4.346 4.350 -0.001 0.000 0.259 45 T C 1.563 176.286 174.700 0.038 0.000 1.092 45 T CA 1.359 63.478 62.100 0.031 0.000 1.121 45 T CB -0.204 68.674 68.868 0.017 0.000 0.912 45 T HN 0.230 nan 8.240 nan 0.000 0.489 46 V N 1.670 121.612 119.914 0.047 0.000 2.379 46 V HA -0.021 4.098 4.120 -0.001 0.000 0.245 46 V C 2.602 178.721 176.094 0.042 0.000 1.044 46 V CA 1.725 64.054 62.300 0.048 0.000 1.036 46 V CB -0.551 31.310 31.823 0.064 0.000 0.664 46 V HN 0.416 nan 8.190 nan 0.000 0.453 47 E N -0.539 119.689 120.200 0.047 0.000 2.230 47 E HA -0.095 4.254 4.350 -0.001 0.000 0.192 47 E C 1.896 178.519 176.600 0.038 0.000 0.987 47 E CA 0.813 57.236 56.400 0.039 0.000 0.841 47 E CB -0.338 29.387 29.700 0.042 0.000 0.783 47 E HN 0.537 nan 8.360 nan 0.000 0.481 48 M N 0.691 120.318 119.600 0.045 0.000 2.099 48 M HA -0.034 4.446 4.480 -0.001 0.000 0.262 48 M C -1.158 175.161 176.300 0.032 0.000 1.067 48 M CA 1.660 56.986 55.300 0.044 0.000 1.124 48 M CB -0.606 32.026 32.600 0.054 0.000 1.353 48 M HN -0.035 nan 8.290 nan 0.000 0.410 49 P HA -0.089 nan 4.420 nan 0.000 0.217 49 P C 1.470 178.781 177.300 0.018 0.000 1.150 49 P CA 1.506 64.620 63.100 0.022 0.000 0.832 49 P CB -0.303 31.410 31.700 0.021 0.000 0.787 50 I N -1.722 118.859 120.570 0.018 0.000 2.614 50 I HA -0.152 4.017 4.170 -0.001 0.000 0.258 50 I C 1.681 177.804 176.117 0.010 0.000 1.189 50 I CA 1.307 62.615 61.300 0.013 0.000 1.462 50 I CB -0.225 37.782 38.000 0.012 0.000 1.092 50 I HN -0.071 nan 8.210 nan 0.000 0.442 51 L N -0.039 121.192 121.223 0.014 0.000 2.858 51 L HA 0.085 4.425 4.340 -0.001 0.000 0.251 51 L C 2.239 179.118 176.870 0.015 0.000 1.149 51 L CA -0.056 54.792 54.840 0.013 0.000 0.955 51 L CB -0.122 41.946 42.059 0.015 0.000 1.289 51 L HN 0.101 nan 8.230 nan 0.000 0.542 52 K N 1.458 121.868 120.400 0.017 0.000 2.077 52 K HA -0.285 4.035 4.320 -0.001 0.000 0.213 52 K C 1.266 177.874 176.600 0.013 0.000 1.051 52 K CA 2.633 58.931 56.287 0.018 0.000 0.929 52 K CB -0.532 31.979 32.500 0.018 0.000 0.715 52 K HN 0.493 nan 8.250 nan 0.000 0.451 53 D N -0.170 120.236 120.400 0.010 0.000 2.317 53 D HA -0.082 4.558 4.640 -0.001 0.000 0.211 53 D C 1.941 178.245 176.300 0.007 0.000 0.966 53 D CA 0.634 54.639 54.000 0.008 0.000 0.876 53 D CB 0.161 40.965 40.800 0.006 0.000 0.927 53 D HN 0.342 nan 8.370 nan 0.000 0.519 54 L N -0.863 120.364 121.223 0.007 0.000 2.577 54 L HA 0.499 4.839 4.340 -0.001 0.000 0.225 54 L C 0.558 177.433 176.870 0.008 0.000 1.053 54 L CA 0.103 54.946 54.840 0.006 0.000 0.866 54 L CB 0.406 42.467 42.059 0.003 0.000 1.132 54 L HN 0.140 nan 8.230 nan 0.000 0.486 55 A N -0.702 122.124 122.820 0.011 0.000 2.539 55 A HA 0.613 4.933 4.320 -0.001 0.000 0.296 55 A C -0.602 176.992 177.584 0.017 0.000 1.073 55 A CA -0.333 51.713 52.037 0.014 0.000 0.700 55 A CB 1.119 20.127 19.000 0.014 0.000 1.296 55 A HN -0.058 nan 8.150 nan 0.000 0.405 56 T N 1.541 116.106 114.554 0.018 0.000 2.814 56 T HA 0.450 4.799 4.350 -0.001 0.000 0.297 56 T C 0.010 174.726 174.700 0.027 0.000 0.956 56 T CA 0.097 62.209 62.100 0.020 0.000 1.123 56 T CB 0.268 69.145 68.868 0.015 0.000 0.902 56 T HN 0.517 nan 8.240 nan 0.000 0.528 57 V N 2.561 122.496 119.914 0.035 0.000 2.483 57 V HA 0.851 4.970 4.120 -0.001 0.000 0.295 57 V C 0.219 176.350 176.094 0.062 0.000 1.035 57 V CA -0.838 61.493 62.300 0.051 0.000 0.896 57 V CB 1.287 33.146 31.823 0.060 0.000 0.986 57 V HN 1.093 nan 8.190 nan 0.000 0.447 58 A N 4.069 126.930 122.820 0.069 0.000 2.566 58 A HA 0.997 5.316 4.320 -0.001 0.000 0.292 58 A C -1.143 176.517 177.584 0.127 0.000 1.112 58 A CA -0.580 51.484 52.037 0.045 0.000 0.707 58 A CB 1.872 20.850 19.000 -0.036 0.000 1.302 58 A HN 1.053 nan 8.150 nan 0.000 0.409 59 F N -1.398 118.571 119.950 0.033 0.000 2.561 59 F HA 0.671 5.198 4.527 -0.001 0.000 0.321 59 F C 0.248 176.073 175.800 0.041 0.000 1.065 59 F CA -0.871 57.155 58.000 0.043 0.000 0.934 59 F CB 1.259 40.287 39.000 0.047 0.000 1.215 59 F HN 0.363 nan 8.300 nan 0.000 0.471 60 C N -0.069 119.360 119.300 0.216 0.000 2.964 60 C HA 0.191 4.650 4.460 -0.001 0.000 0.358 60 C C 0.488 175.595 174.990 0.195 0.000 1.289 60 C CA 0.530 59.612 59.018 0.108 0.000 1.856 60 C CB -0.879 26.927 27.740 0.110 0.000 2.488 60 C HN 1.089 nan 8.230 nan 0.000 0.604 61 D N 1.159 121.746 120.400 0.312 0.000 2.751 61 D HA -0.158 4.482 4.640 -0.001 0.000 0.233 61 D C 0.077 176.452 176.300 0.125 0.000 1.149 61 D CA 0.915 55.047 54.000 0.219 0.000 0.682 61 D CB -0.820 40.135 40.800 0.257 0.000 1.068 61 D HN 0.603 nan 8.370 nan 0.000 0.429 62 A N 0.271 123.157 122.820 0.111 0.000 2.301 62 A HA 0.520 4.839 4.320 -0.001 0.000 0.298 62 A C 1.028 178.647 177.584 0.060 0.000 1.185 62 A CA -0.393 51.690 52.037 0.078 0.000 0.830 62 A CB 0.861 19.908 19.000 0.079 0.000 1.112 62 A HN 0.194 nan 8.150 nan 0.000 0.508 63 Q N 0.957 120.781 119.800 0.040 0.000 2.408 63 Q HA 0.152 4.491 4.340 -0.001 0.000 0.205 63 Q C 0.377 176.394 176.000 0.028 0.000 0.919 63 Q CA 0.866 56.684 55.803 0.024 0.000 0.932 63 Q CB 0.373 29.119 28.738 0.013 0.000 1.058 63 Q HN 0.819 nan 8.270 nan 0.000 0.517 64 S N -2.786 112.935 115.700 0.035 0.000 2.556 64 S HA 0.321 4.790 4.470 -0.001 0.000 0.271 64 S C 0.463 175.086 174.600 0.039 0.000 1.135 64 S CA -0.656 57.565 58.200 0.035 0.000 0.858 64 S CB 1.384 64.599 63.200 0.025 0.000 1.114 64 S HN -0.018 nan 8.310 nan 0.000 0.468 65 T N 1.328 115.908 114.554 0.043 0.000 2.822 65 T HA -0.184 4.166 4.350 -0.001 0.000 0.270 65 T C 1.706 176.403 174.700 -0.006 0.000 1.064 65 T CA 2.165 64.287 62.100 0.037 0.000 1.131 65 T CB -0.466 68.430 68.868 0.046 0.000 0.858 65 T HN 0.750 nan 8.240 nan 0.000 0.483 66 Q N 1.418 121.215 119.800 -0.005 0.000 2.226 66 Q HA -0.093 4.246 4.340 -0.001 0.000 0.204 66 Q C 1.671 177.660 176.000 -0.017 0.000 0.975 66 Q CA 1.457 57.248 55.803 -0.020 0.000 0.866 66 Q CB -0.199 28.532 28.738 -0.012 0.000 0.915 66 Q HN 0.608 nan 8.270 nan 0.000 0.440 67 E N -0.491 119.711 120.200 0.003 0.000 2.489 67 E HA 0.128 4.477 4.350 -0.001 0.000 0.193 67 E C -0.318 176.297 176.600 0.025 0.000 1.057 67 E CA -0.235 56.174 56.400 0.016 0.000 0.866 67 E CB 0.301 30.019 29.700 0.030 0.000 0.916 67 E HN 0.368 nan 8.360 nan 0.000 0.500 68 I N 2.499 123.074 120.570 0.009 0.000 2.452 68 I HA -0.043 4.127 4.170 -0.001 0.000 0.287 68 I C 0.858 176.970 176.117 -0.009 0.000 1.079 68 I CA -0.221 61.088 61.300 0.015 0.000 1.387 68 I CB 0.265 38.259 38.000 -0.010 0.000 1.404 68 I HN 0.227 nan 8.210 nan 0.000 0.522 69 H N 6.338 125.378 119.070 -0.049 0.000 2.871 69 H HA -0.074 4.481 4.556 -0.001 0.000 0.355 69 H C 0.927 176.210 175.328 -0.075 0.000 1.092 69 H CA 0.509 56.523 56.048 -0.058 0.000 1.420 69 H CB 0.958 30.686 29.762 -0.055 0.000 1.400 69 H HN 0.718 nan 8.280 nan 0.000 0.604 70 E N 3.520 123.293 120.200 -0.712 0.000 2.160 70 E HA -0.212 4.137 4.350 -0.001 0.000 0.195 70 E C 2.065 178.548 176.600 -0.195 0.000 0.991 70 E CA 1.715 57.860 56.400 -0.426 0.000 0.810 70 E CB 0.061 29.490 29.700 -0.452 0.000 0.742 70 E HN 0.670 nan 8.360 nan 0.000 0.466 71 K N -0.350 120.049 120.400 -0.002 0.000 2.026 71 K HA -0.136 4.184 4.320 -0.001 0.000 0.208 71 K C 1.922 178.563 176.600 0.070 0.000 1.048 71 K CA 1.531 57.891 56.287 0.122 0.000 0.929 71 K CB -0.104 32.541 32.500 0.242 0.000 0.713 71 K HN 0.050 nan 8.250 nan 0.000 0.439 72 V N 1.543 121.508 119.914 0.085 0.000 2.343 72 V HA -0.245 3.874 4.120 -0.001 0.000 0.247 72 V C 2.235 178.355 176.094 0.043 0.000 1.051 72 V CA 1.683 64.031 62.300 0.080 0.000 1.036 72 V CB -0.387 31.497 31.823 0.101 0.000 0.654 72 V HN 0.330 nan 8.190 nan 0.000 0.451 73 L N 0.123 121.271 121.223 -0.125 0.000 2.046 73 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 73 L C 2.392 179.199 176.870 -0.105 0.000 1.077 73 L CA 1.539 56.188 54.840 -0.319 0.000 0.747 73 L CB -0.762 41.042 42.059 -0.424 0.000 0.896 73 L HN 0.377 nan 8.230 nan 0.000 0.432 74 N N -0.329 118.337 118.700 -0.057 0.000 2.250 74 N HA -0.111 4.628 4.740 -0.001 0.000 0.181 74 N C 1.626 177.155 175.510 0.031 0.000 1.017 74 N CA 1.104 54.145 53.050 -0.015 0.000 0.866 74 N CB 0.117 38.589 38.487 -0.026 0.000 0.985 74 N HN 0.455 nan 8.380 nan 0.000 0.429 75 E N -0.114 120.115 120.200 0.050 0.000 2.399 75 E HA 0.243 4.593 4.350 -0.001 0.000 0.205 75 E C 0.125 176.772 176.600 0.078 0.000 0.906 75 E CA -0.218 56.216 56.400 0.057 0.000 0.998 75 E CB 0.531 30.257 29.700 0.044 0.000 1.002 75 E HN 0.121 nan 8.360 nan 0.000 0.501 76 A N 1.833 124.721 122.820 0.114 0.000 2.545 76 A HA 0.071 4.391 4.320 -0.001 0.000 0.253 76 A C 1.276 178.921 177.584 0.102 0.000 1.074 76 A CA 0.122 52.232 52.037 0.121 0.000 0.760 76 A CB 0.288 19.400 19.000 0.187 0.000 1.005 76 A HN 0.029 nan 8.150 nan 0.000 0.506 77 V N 2.976 122.927 119.914 0.061 0.000 2.992 77 V HA 0.221 4.340 4.120 -0.001 0.000 0.250 77 V C 1.371 177.474 176.094 0.015 0.000 1.090 77 V CA 1.376 63.701 62.300 0.042 0.000 1.101 77 V CB -0.479 31.364 31.823 0.034 0.000 0.743 77 V HN 1.042 nan 8.190 nan 0.000 0.468 78 G N -0.760 108.045 108.800 0.008 0.000 2.620 78 G HA2 0.739 4.698 3.960 -0.001 0.000 0.301 78 G HA3 0.739 4.698 3.960 -0.001 0.000 0.301 78 G C -1.364 173.519 174.900 -0.028 0.000 1.347 78 G CA 0.042 45.129 45.100 -0.022 0.000 0.971 78 G HN 0.367 nan 8.290 nan 0.000 0.488 79 A N 1.423 124.200 122.820 -0.071 0.000 2.414 79 A HA 0.877 5.196 4.320 -0.001 0.000 0.306 79 A C -0.493 177.043 177.584 -0.081 0.000 1.054 79 A CA -0.643 51.351 52.037 -0.071 0.000 0.724 79 A CB 1.514 20.423 19.000 -0.151 0.000 1.267 79 A HN 0.654 nan 8.150 nan 0.000 0.418 80 M N 2.686 122.244 119.600 -0.069 0.000 2.465 80 M HA 0.699 5.179 4.480 -0.001 0.000 0.316 80 M C -0.454 175.760 176.300 -0.143 0.000 1.121 80 M CA -0.219 55.008 55.300 -0.122 0.000 0.934 80 M CB 2.114 34.639 32.600 -0.126 0.000 1.692 80 M HN 0.874 nan 8.290 nan 0.000 0.444 81 M N 0.124 119.592 119.600 -0.220 0.000 2.569 81 M HA 0.608 5.088 4.480 -0.001 0.000 0.279 81 M C -1.949 174.152 176.300 -0.330 0.000 1.253 81 M CA -0.832 54.351 55.300 -0.194 0.000 0.867 81 M CB 2.001 34.565 32.600 -0.060 0.000 1.727 81 M HN 0.579 nan 8.290 nan 0.000 0.467 82 Y N -0.117 120.135 120.300 -0.080 0.000 2.771 82 Y HA 0.371 4.921 4.550 -0.001 0.000 0.389 82 Y C 1.965 177.797 175.900 -0.113 0.000 1.289 82 Y CA 0.264 58.288 58.100 -0.127 0.000 1.485 82 Y CB 0.144 38.483 38.460 -0.201 0.000 1.596 82 Y HN 0.787 nan 8.280 nan 0.000 0.721 83 H N -1.845 117.256 119.070 0.052 0.000 2.586 83 H HA 0.104 4.659 4.556 -0.001 0.000 0.273 83 H C 1.114 176.441 175.328 -0.001 0.000 0.997 83 H CA 1.073 57.112 56.048 -0.016 0.000 1.177 83 H CB -0.355 29.347 29.762 -0.099 0.000 1.471 83 H HN 0.641 nan 8.280 nan 0.000 0.538 84 T N -1.291 112.991 114.554 -0.454 0.000 3.129 84 T HA 0.238 4.587 4.350 -0.001 0.000 0.251 84 T C 0.736 175.390 174.700 -0.077 0.000 1.117 84 T CA -0.220 61.702 62.100 -0.298 0.000 1.034 84 T CB -0.020 68.629 68.868 -0.365 0.000 0.968 84 T HN 0.296 nan 8.240 nan 0.000 0.526 85 I N 0.430 120.984 120.570 -0.027 0.000 2.846 85 I HA 0.508 4.678 4.170 -0.001 0.000 0.307 85 I C -1.123 175.017 176.117 0.039 0.000 1.053 85 I CA -0.875 60.438 61.300 0.020 0.000 1.050 85 I CB 2.501 40.524 38.000 0.039 0.000 1.239 85 I HN 0.003 nan 8.210 nan 0.000 0.439 86 T N 6.360 120.942 114.554 0.047 0.000 2.841 86 T HA 0.547 4.896 4.350 -0.001 0.000 0.283 86 T C -0.755 173.979 174.700 0.057 0.000 1.000 86 T CA -0.433 61.696 62.100 0.049 0.000 0.977 86 T CB 1.277 70.171 68.868 0.044 0.000 0.979 86 T HN 0.298 nan 8.240 nan 0.000 0.446 87 L N 4.204 125.460 121.223 0.054 0.000 2.318 87 L HA 0.418 4.757 4.340 -0.001 0.000 0.277 87 L C 1.100 178.000 176.870 0.049 0.000 1.008 87 L CA -0.884 53.995 54.840 0.065 0.000 0.846 87 L CB 1.294 43.385 42.059 0.053 0.000 1.220 87 L HN 0.745 nan 8.230 nan 0.000 0.423 88 T N -1.522 113.061 114.554 0.049 0.000 2.770 88 T HA 0.212 4.562 4.350 -0.001 0.000 0.281 88 T C 1.195 175.918 174.700 0.038 0.000 0.981 88 T CA -0.444 61.676 62.100 0.033 0.000 0.955 88 T CB 1.483 70.365 68.868 0.023 0.000 1.060 88 T HN 0.600 nan 8.240 nan 0.000 0.531 89 R N 0.365 120.879 120.500 0.023 0.000 2.094 89 R HA -0.200 4.139 4.340 -0.001 0.000 0.239 89 R C 2.448 178.766 176.300 0.030 0.000 1.137 89 R CA 2.326 58.439 56.100 0.021 0.000 0.943 89 R CB -0.564 29.741 30.300 0.008 0.000 0.850 89 R HN 0.941 nan 8.270 nan 0.000 0.433 90 E N -0.124 120.090 120.200 0.025 0.000 2.110 90 E HA -0.220 4.130 4.350 -0.001 0.000 0.193 90 E C 1.235 177.860 176.600 0.041 0.000 0.988 90 E CA 1.787 58.200 56.400 0.022 0.000 0.804 90 E CB -0.050 29.656 29.700 0.010 0.000 0.745 90 E HN 0.386 nan 8.360 nan 0.000 0.458 91 D N 0.675 121.112 120.400 0.062 0.000 2.084 91 D HA -0.166 4.473 4.640 -0.001 0.000 0.194 91 D C 2.166 178.592 176.300 0.211 0.000 0.990 91 D CA 1.010 55.075 54.000 0.108 0.000 0.826 91 D CB -0.339 40.536 40.800 0.124 0.000 0.971 91 D HN 0.272 nan 8.370 nan 0.000 0.453 92 L N 0.892 122.232 121.223 0.194 0.000 2.079 92 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 92 L C 2.247 179.256 176.870 0.231 0.000 1.081 92 L CA 1.205 56.183 54.840 0.230 0.000 0.752 92 L CB -0.384 41.723 42.059 0.081 0.000 0.896 92 L HN 0.048 nan 8.230 nan 0.000 0.433 93 E N -0.073 120.199 120.200 0.120 0.000 2.265 93 E HA -0.208 4.141 4.350 -0.001 0.000 0.196 93 E C 1.968 178.602 176.600 0.057 0.000 0.996 93 E CA 0.736 57.178 56.400 0.070 0.000 0.832 93 E CB 0.044 29.760 29.700 0.027 0.000 0.756 93 E HN 0.454 nan 8.360 nan 0.000 0.491 94 K N 0.105 120.530 120.400 0.042 0.000 2.365 94 K HA -0.025 4.295 4.320 -0.001 0.000 0.199 94 K C -0.014 176.491 176.600 -0.158 0.000 1.045 94 K CA 0.337 56.570 56.287 -0.089 0.000 0.962 94 K CB 0.066 32.448 32.500 -0.198 0.000 0.759 94 K HN 0.017 nan 8.250 nan 0.000 0.469 95 F N 1.743 121.686 119.950 -0.012 0.000 2.444 95 F HA 0.102 4.629 4.527 -0.001 0.000 0.360 95 F C 1.306 177.100 175.800 -0.009 0.000 1.106 95 F CA -0.131 57.865 58.000 -0.007 0.000 1.170 95 F CB 0.929 39.929 39.000 0.000 0.000 1.113 95 F HN -0.261 nan 8.300 nan 0.000 0.521 96 K N 2.445 122.913 120.400 0.114 0.000 2.400 96 K HA 0.189 4.508 4.320 -0.001 0.000 0.194 96 K C 1.200 177.848 176.600 0.079 0.000 1.033 96 K CA 0.697 57.025 56.287 0.067 0.000 1.021 96 K CB 0.418 32.930 32.500 0.021 0.000 0.808 96 K HN 0.666 nan 8.250 nan 0.000 0.505 97 A N 0.422 123.313 122.820 0.119 0.000 2.474 97 A HA 0.143 4.462 4.320 -0.001 0.000 0.221 97 A C 0.278 177.918 177.584 0.093 0.000 1.298 97 A CA -0.378 51.714 52.037 0.092 0.000 1.008 97 A CB 0.330 19.378 19.000 0.081 0.000 1.217 97 A HN 0.137 nan 8.150 nan 0.000 0.553 98 L N 1.264 122.556 121.223 0.114 0.000 2.499 98 L HA 0.221 4.561 4.340 -0.001 0.000 0.273 98 L C 1.169 178.054 176.870 0.026 0.000 1.195 98 L CA 0.545 55.404 54.840 0.033 0.000 0.882 98 L CB 0.376 42.369 42.059 -0.109 0.000 1.133 98 L HN 0.314 nan 8.230 nan 0.000 0.483 99 R N 3.200 123.716 120.500 0.026 0.000 2.342 99 R HA 0.322 4.662 4.340 -0.001 0.000 0.204 99 R C -0.822 175.513 176.300 0.058 0.000 0.882 99 R CA 0.070 56.212 56.100 0.070 0.000 1.041 99 R CB 0.961 31.308 30.300 0.078 0.000 1.188 99 R HN 0.446 nan 8.270 nan 0.000 0.598 100 V N 1.650 121.560 119.914 -0.007 0.000 2.851 100 V HA 0.478 4.597 4.120 -0.001 0.000 0.307 100 V C -1.665 174.380 176.094 -0.082 0.000 1.129 100 V CA -0.823 61.456 62.300 -0.034 0.000 0.932 100 V CB 2.405 34.202 31.823 -0.043 0.000 1.024 100 V HN 0.021 nan 8.190 nan 0.000 0.426 101 I N 6.152 126.665 120.570 -0.094 0.000 2.433 101 I HA 0.591 4.760 4.170 -0.001 0.000 0.292 101 I C -0.775 175.279 176.117 -0.104 0.000 1.001 101 I CA -0.986 60.243 61.300 -0.119 0.000 1.119 101 I CB 2.125 40.042 38.000 -0.138 0.000 1.289 101 I HN 0.317 nan 8.210 nan 0.000 0.438 102 V N 6.020 125.870 119.914 -0.106 0.000 2.378 102 V HA 0.405 4.525 4.120 -0.001 0.000 0.288 102 V C 0.138 176.157 176.094 -0.125 0.000 1.016 102 V CA -0.819 61.416 62.300 -0.108 0.000 0.840 102 V CB 1.472 33.234 31.823 -0.101 0.000 0.994 102 V HN 0.582 nan 8.190 nan 0.000 0.431 103 R N 4.413 124.851 120.500 -0.103 0.000 2.296 103 R HA 0.372 4.711 4.340 -0.001 0.000 0.323 103 R C -0.194 176.022 176.300 -0.140 0.000 1.067 103 R CA -0.211 55.827 56.100 -0.103 0.000 0.946 103 R CB 0.713 31.006 30.300 -0.012 0.000 0.991 103 R HN 0.637 nan 8.270 nan 0.000 0.448 104 I N 3.419 123.830 120.570 -0.266 0.000 2.349 104 I HA 0.155 4.325 4.170 -0.001 0.000 0.302 104 I C 1.009 177.032 176.117 -0.157 0.000 1.180 104 I CA 0.498 61.635 61.300 -0.271 0.000 1.405 104 I CB 0.019 37.674 38.000 -0.576 0.000 1.474 104 I HN 0.684 nan 8.210 nan 0.000 0.632 105 G N 2.983 111.738 108.800 -0.075 0.000 2.347 105 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.321 105 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.321 105 G C 0.215 175.124 174.900 0.014 0.000 1.412 105 G CA -0.115 44.957 45.100 -0.047 0.000 0.990 105 G HN 0.378 nan 8.290 nan 0.000 0.637 106 S N -0.986 114.737 115.700 0.038 0.000 2.439 106 S HA 0.385 4.855 4.470 -0.001 0.000 0.224 106 S C 1.475 176.151 174.600 0.126 0.000 1.029 106 S CA 1.143 59.392 58.200 0.081 0.000 0.946 106 S CB 0.113 63.353 63.200 0.066 0.000 0.797 106 S HN 1.865 nan 8.310 nan 0.000 0.504 107 G N 1.023 109.858 108.800 0.058 0.000 2.432 107 G HA2 0.444 4.403 3.960 -0.001 0.000 0.257 107 G HA3 0.444 4.403 3.960 -0.001 0.000 0.257 107 G C -0.249 174.696 174.900 0.075 0.000 1.238 107 G CA -0.657 44.432 45.100 -0.017 0.000 0.838 107 G HN 0.655 nan 8.290 nan 0.000 0.547 108 Y N -0.836 119.465 120.300 0.001 0.000 2.777 108 Y HA 0.241 4.790 4.550 -0.001 0.000 0.248 108 Y C 1.206 177.107 175.900 0.002 0.000 1.127 108 Y CA -0.449 57.649 58.100 -0.004 0.000 1.149 108 Y CB -0.205 38.244 38.460 -0.019 0.000 1.230 108 Y HN 0.522 nan 8.280 nan 0.000 0.586 109 D N 0.697 121.006 120.400 -0.152 0.000 2.218 109 D HA -0.225 4.414 4.640 -0.001 0.000 0.204 109 D C 0.725 177.031 176.300 0.009 0.000 0.976 109 D CA 1.364 55.312 54.000 -0.086 0.000 0.853 109 D CB -0.233 40.512 40.800 -0.091 0.000 0.939 109 D HN 0.575 nan 8.370 nan 0.000 0.481 110 N N 0.948 119.674 118.700 0.043 0.000 2.449 110 N HA -0.027 4.713 4.740 -0.001 0.000 0.191 110 N C -0.135 175.410 175.510 0.058 0.000 1.161 110 N CA -0.040 53.044 53.050 0.056 0.000 0.863 110 N CB 0.315 38.845 38.487 0.072 0.000 0.980 110 N HN 0.083 nan 8.380 nan 0.000 0.458 111 V N 0.775 120.735 119.914 0.076 0.000 2.540 111 V HA 0.140 4.260 4.120 -0.001 0.000 0.302 111 V C -0.443 175.692 176.094 0.067 0.000 1.035 111 V CA -1.118 61.220 62.300 0.065 0.000 0.873 111 V CB 1.857 33.719 31.823 0.065 0.000 0.992 111 V HN 0.009 nan 8.190 nan 0.000 0.428 112 D N 4.309 124.734 120.400 0.041 0.000 2.455 112 D HA 0.089 4.729 4.640 -0.001 0.000 0.234 112 D C 1.368 177.688 176.300 0.034 0.000 1.224 112 D CA -0.158 53.862 54.000 0.033 0.000 0.999 112 D CB 0.540 41.351 40.800 0.018 0.000 1.072 112 D HN 0.658 nan 8.370 nan 0.000 0.514 113 I N 0.604 121.206 120.570 0.055 0.000 2.454 113 I HA -0.147 4.022 4.170 -0.001 0.000 0.254 113 I C 1.902 178.036 176.117 0.029 0.000 1.156 113 I CA 0.756 62.079 61.300 0.037 0.000 1.433 113 I CB 0.029 38.053 38.000 0.041 0.000 1.082 113 I HN 0.086 nan 8.210 nan 0.000 0.432 114 K N 1.681 122.097 120.400 0.028 0.000 2.062 114 K HA -0.031 4.288 4.320 -0.001 0.000 0.205 114 K C 2.298 178.903 176.600 0.008 0.000 1.051 114 K CA 1.247 57.546 56.287 0.019 0.000 0.941 114 K CB -0.151 32.357 32.500 0.013 0.000 0.719 114 K HN 0.450 nan 8.250 nan 0.000 0.440 115 A N 1.297 124.120 122.820 0.004 0.000 1.883 115 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 115 A C 2.349 179.928 177.584 -0.010 0.000 1.186 115 A CA 1.997 54.032 52.037 -0.004 0.000 0.624 115 A CB -0.991 18.011 19.000 0.003 0.000 0.822 115 A HN 0.474 nan 8.150 nan 0.000 0.444 116 A N -0.472 122.349 122.820 0.001 0.000 1.873 116 A HA 0.020 4.339 4.320 -0.001 0.000 0.218 116 A C 2.502 180.089 177.584 0.004 0.000 1.193 116 A CA 2.296 54.334 52.037 0.001 0.000 0.629 116 A CB -1.605 17.399 19.000 0.006 0.000 0.826 116 A HN 0.859 nan 8.150 nan 0.000 0.447 117 G N -0.739 108.078 108.800 0.029 0.000 2.440 117 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.218 117 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.218 117 G C 1.426 176.265 174.900 -0.101 0.000 1.154 117 G CA 1.077 46.199 45.100 0.036 0.000 0.767 117 G HN 0.682 nan 8.290 nan 0.000 0.552 118 E N -0.136 120.019 120.200 -0.075 0.000 2.150 118 E HA 0.022 4.371 4.350 -0.001 0.000 0.193 118 E C 2.101 178.605 176.600 -0.161 0.000 0.985 118 E CA 0.315 56.649 56.400 -0.110 0.000 0.814 118 E CB -0.107 29.555 29.700 -0.064 0.000 0.752 118 E HN 0.400 nan 8.360 nan 0.000 0.466 119 L N -0.272 120.874 121.223 -0.127 0.000 2.612 119 L HA 0.183 4.523 4.340 -0.001 0.000 0.230 119 L C 1.093 177.862 176.870 -0.168 0.000 1.140 119 L CA 0.188 54.952 54.840 -0.128 0.000 0.896 119 L CB 0.105 42.130 42.059 -0.058 0.000 1.065 119 L HN 0.195 nan 8.230 nan 0.000 0.447 120 G N 1.074 109.710 108.800 -0.273 0.000 2.182 120 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.248 120 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.248 120 G C -0.016 174.885 174.900 0.002 0.000 1.042 120 G CA -0.160 44.744 45.100 -0.326 0.000 0.775 120 G HN 0.325 nan 8.290 nan 0.000 0.501 121 I N 1.009 121.621 120.570 0.069 0.000 2.382 121 I HA 0.592 4.762 4.170 -0.001 0.000 0.285 121 I C 0.766 177.047 176.117 0.274 0.000 1.007 121 I CA -0.708 60.692 61.300 0.166 0.000 1.142 121 I CB 1.723 39.737 38.000 0.022 0.000 1.289 121 I HN 0.290 nan 8.210 nan 0.000 0.453 122 A N 6.639 129.639 122.820 0.300 0.000 2.440 122 A HA 0.598 4.917 4.320 -0.001 0.000 0.251 122 A C -0.236 177.348 177.584 0.000 0.000 1.089 122 A CA -0.185 51.919 52.037 0.113 0.000 0.779 122 A CB 0.444 19.379 19.000 -0.108 0.000 1.022 122 A HN 0.489 nan 8.150 nan 0.000 0.492 123 V N 2.138 122.023 119.914 -0.048 0.000 2.495 123 V HA 0.410 4.529 4.120 -0.001 0.000 0.298 123 V C -0.162 175.832 176.094 -0.167 0.000 1.031 123 V CA -0.549 61.688 62.300 -0.106 0.000 0.871 123 V CB 1.098 32.853 31.823 -0.114 0.000 0.988 123 V HN 1.048 nan 8.190 nan 0.000 0.432 124 C N 4.773 123.981 119.300 -0.154 0.000 2.614 124 C HA 0.761 5.220 4.460 -0.001 0.000 0.320 124 C C 0.071 174.977 174.990 -0.140 0.000 1.200 124 C CA -0.795 58.128 59.018 -0.158 0.000 1.700 124 C CB 1.699 29.368 27.740 -0.119 0.000 2.275 124 C HN 1.022 nan 8.230 nan 0.000 0.492 125 N N 0.326 118.953 118.700 -0.121 0.000 2.890 125 N HA 0.537 5.277 4.740 -0.001 0.000 0.317 125 N C -1.630 173.858 175.510 -0.035 0.000 1.355 125 N CA -0.649 52.372 53.050 -0.049 0.000 0.803 125 N CB 0.764 39.272 38.487 0.034 0.000 1.465 125 N HN 0.395 nan 8.380 nan 0.000 0.591 126 I N 1.323 121.887 120.570 -0.010 0.000 2.460 126 I HA 0.278 4.447 4.170 -0.001 0.000 0.277 126 I C -1.779 174.350 176.117 0.021 0.000 1.057 126 I CA -1.932 59.367 61.300 -0.003 0.000 1.179 126 I CB 0.878 38.875 38.000 -0.004 0.000 1.329 126 I HN 0.463 nan 8.210 nan 0.000 0.478 127 P HA 0.002 nan 4.420 nan 0.000 0.231 127 P C 0.665 177.983 177.300 0.029 0.000 1.168 127 P CA 0.749 63.869 63.100 0.033 0.000 0.779 127 P CB 0.555 32.268 31.700 0.022 0.000 0.844 128 S N -2.732 112.983 115.700 0.025 0.000 3.073 128 S HA 0.535 5.004 4.470 -0.001 0.000 0.252 128 S C 1.289 175.906 174.600 0.029 0.000 0.953 128 S CA 0.057 58.269 58.200 0.020 0.000 1.105 128 S CB -0.367 62.834 63.200 0.003 0.000 1.070 128 S HN 0.046 nan 8.310 nan 0.000 0.574 129 A N 1.170 124.020 122.820 0.050 0.000 2.021 129 A HA 0.742 5.061 4.320 -0.001 0.000 0.216 129 A C 1.709 179.344 177.584 0.085 0.000 1.163 129 A CA 0.845 52.922 52.037 0.065 0.000 0.676 129 A CB -0.340 18.713 19.000 0.088 0.000 0.818 129 A HN 1.285 nan 8.150 nan 0.000 0.453 130 A N -0.937 121.948 122.820 0.108 0.000 2.594 130 A HA 0.540 4.860 4.320 -0.001 0.000 0.292 130 A C 1.214 178.858 177.584 0.099 0.000 1.026 130 A CA 0.241 52.360 52.037 0.136 0.000 0.983 130 A CB -0.079 19.088 19.000 0.278 0.000 1.233 130 A HN 0.103 nan 8.150 nan 0.000 0.519 131 V N 0.239 120.185 119.914 0.054 0.000 2.233 131 V HA -0.269 3.850 4.120 -0.001 0.000 0.247 131 V C 2.429 178.531 176.094 0.013 0.000 1.050 131 V CA 2.632 64.947 62.300 0.025 0.000 1.010 131 V CB -0.534 31.284 31.823 -0.009 0.000 0.637 131 V HN 0.702 nan 8.190 nan 0.000 0.444 132 E N -0.456 119.746 120.200 0.003 0.000 2.106 132 E HA -0.227 4.122 4.350 -0.001 0.000 0.192 132 E C 2.227 178.825 176.600 -0.004 0.000 0.984 132 E CA 1.144 57.538 56.400 -0.009 0.000 0.806 132 E CB -0.122 29.568 29.700 -0.016 0.000 0.750 132 E HN 0.601 nan 8.360 nan 0.000 0.458 133 E N 0.020 120.221 120.200 0.002 0.000 2.097 133 E HA -0.178 4.172 4.350 -0.001 0.000 0.196 133 E C 2.019 178.630 176.600 0.018 0.000 1.000 133 E CA 1.750 58.147 56.400 -0.006 0.000 0.804 133 E CB -0.205 29.491 29.700 -0.007 0.000 0.740 133 E HN 0.114 nan 8.360 nan 0.000 0.454 134 T N -0.295 114.292 114.554 0.055 0.000 2.896 134 T HA 0.023 4.373 4.350 -0.001 0.000 0.263 134 T C 1.840 176.576 174.700 0.060 0.000 1.050 134 T CA 0.931 63.080 62.100 0.082 0.000 1.140 134 T CB -0.164 68.775 68.868 0.120 0.000 0.877 134 T HN 0.269 nan 8.240 nan 0.000 0.457 135 A N 2.023 124.857 122.820 0.023 0.000 1.898 135 A HA -0.111 4.209 4.320 -0.001 0.000 0.216 135 A C 2.043 179.626 177.584 -0.002 0.000 1.181 135 A CA 1.552 53.587 52.037 -0.004 0.000 0.620 135 A CB -0.571 18.402 19.000 -0.045 0.000 0.819 135 A HN 0.314 nan 8.150 nan 0.000 0.442 136 D N -0.269 120.126 120.400 -0.009 0.000 2.117 136 D HA -0.085 4.554 4.640 -0.001 0.000 0.197 136 D C 2.182 178.451 176.300 -0.051 0.000 0.987 136 D CA 1.569 55.555 54.000 -0.022 0.000 0.829 136 D CB -0.428 40.356 40.800 -0.027 0.000 0.961 136 D HN 0.333 nan 8.370 nan 0.000 0.460 137 S N -0.513 115.158 115.700 -0.050 0.000 2.383 137 S HA -0.094 4.376 4.470 -0.001 0.000 0.227 137 S C 2.006 176.551 174.600 -0.092 0.000 1.026 137 S CA 1.222 59.356 58.200 -0.109 0.000 0.981 137 S CB -0.184 62.977 63.200 -0.064 0.000 0.818 137 S HN 0.297 nan 8.310 nan 0.000 0.472 138 T N 2.754 117.331 114.554 0.038 0.000 2.737 138 T HA 0.005 4.355 4.350 -0.001 0.000 0.265 138 T C 1.738 176.458 174.700 0.033 0.000 1.038 138 T CA 0.941 63.112 62.100 0.118 0.000 1.144 138 T CB -0.256 68.724 68.868 0.188 0.000 0.866 138 T HN 0.253 nan 8.240 nan 0.000 0.434 139 I N 1.191 121.745 120.570 -0.026 0.000 2.208 139 I HA -0.197 3.972 4.170 -0.001 0.000 0.245 139 I C 2.917 178.965 176.117 -0.114 0.000 1.097 139 I CA 0.864 62.111 61.300 -0.087 0.000 1.363 139 I CB -1.385 36.569 38.000 -0.076 0.000 1.051 139 I HN 0.401 nan 8.210 nan 0.000 0.413 140 C N 1.006 120.228 119.300 -0.130 0.000 2.398 140 C HA -0.240 4.219 4.460 -0.001 0.000 0.276 140 C C 2.939 177.812 174.990 -0.196 0.000 1.222 140 C CA 1.120 60.028 59.018 -0.183 0.000 1.746 140 C CB -1.208 26.381 27.740 -0.252 0.000 2.039 140 C HN 0.470 nan 8.230 nan 0.000 0.470 141 H N 0.249 119.249 119.070 -0.117 0.000 2.319 141 H HA -0.088 4.467 4.556 -0.001 0.000 0.299 141 H C 2.205 177.424 175.328 -0.183 0.000 1.092 141 H CA 2.231 58.186 56.048 -0.155 0.000 1.302 141 H CB -0.691 28.993 29.762 -0.130 0.000 1.373 141 H HN 0.525 nan 8.280 nan 0.000 0.497 142 I N 0.536 121.104 120.570 -0.004 0.000 2.127 142 I HA -0.281 3.889 4.170 -0.001 0.000 0.241 142 I C 2.562 178.691 176.117 0.020 0.000 1.075 142 I CA 1.062 62.355 61.300 -0.012 0.000 1.334 142 I CB -0.296 37.692 38.000 -0.021 0.000 1.040 142 I HN 0.114 nan 8.210 nan 0.000 0.405 143 L N 0.310 121.506 121.223 -0.045 0.000 2.141 143 L HA -0.178 4.161 4.340 -0.001 0.000 0.209 143 L C 2.236 179.069 176.870 -0.063 0.000 1.094 143 L CA 0.946 55.767 54.840 -0.033 0.000 0.763 143 L CB -0.740 41.255 42.059 -0.106 0.000 0.908 143 L HN 0.368 nan 8.230 nan 0.000 0.437 144 N N 0.310 118.919 118.700 -0.152 0.000 2.166 144 N HA -0.148 4.592 4.740 -0.001 0.000 0.186 144 N C 1.960 177.231 175.510 -0.397 0.000 1.019 144 N CA 1.188 54.081 53.050 -0.261 0.000 0.856 144 N CB -0.138 38.163 38.487 -0.311 0.000 0.993 144 N HN 0.339 nan 8.380 nan 0.000 0.426 145 L N -0.494 120.458 121.223 -0.452 0.000 2.027 145 L HA -0.159 4.180 4.340 -0.001 0.000 0.206 145 L C 2.026 178.584 176.870 -0.520 0.000 1.074 145 L CA 1.208 55.616 54.840 -0.720 0.000 0.745 145 L CB -0.457 40.850 42.059 -1.253 0.000 0.898 145 L HN 0.144 nan 8.230 nan 0.000 0.433 146 Y N -0.673 119.473 120.300 -0.257 0.000 2.337 146 Y HA -0.061 4.489 4.550 -0.000 0.000 0.293 146 Y C 2.494 178.438 175.900 0.075 0.000 1.123 146 Y CA 0.824 58.954 58.100 0.051 0.000 1.201 146 Y CB 0.186 38.711 38.460 0.108 0.000 1.011 146 Y HN 0.010 nan 8.280 nan 0.000 0.545 147 R N -0.291 120.295 120.500 0.143 0.000 2.335 147 R HA 0.195 4.535 4.340 -0.001 0.000 0.210 147 R C 0.312 176.663 176.300 0.085 0.000 0.892 147 R CA 0.190 56.357 56.100 0.110 0.000 1.048 147 R CB 0.289 30.631 30.300 0.069 0.000 1.067 147 R HN 0.294 nan 8.270 nan 0.000 0.524 148 R N 0.088 120.607 120.500 0.033 0.000 3.770 148 R HA -0.205 4.134 4.340 -0.001 0.000 0.305 148 R C 0.609 176.926 176.300 0.029 0.000 1.184 148 R CA 0.807 56.957 56.100 0.082 0.000 0.823 148 R CB -2.364 28.137 30.300 0.335 0.000 1.285 148 R HN 0.394 nan 8.270 nan 0.000 0.499 149 N N 0.414 119.086 118.700 -0.047 0.000 2.061 149 N HA -0.161 4.578 4.740 -0.001 0.000 0.193 149 N C 1.167 176.667 175.510 -0.017 0.000 1.030 149 N CA 2.207 55.244 53.050 -0.022 0.000 0.856 149 N CB -0.055 38.399 38.487 -0.055 0.000 1.023 149 N HN 0.335 nan 8.380 nan 0.000 0.424 150 T N 0.323 114.790 114.554 -0.146 0.000 2.737 150 T HA -0.115 4.235 4.350 -0.001 0.000 0.265 150 T C 1.456 176.184 174.700 0.047 0.000 1.038 150 T CA 0.813 62.850 62.100 -0.105 0.000 1.144 150 T CB -0.230 68.463 68.868 -0.292 0.000 0.866 150 T HN 0.399 nan 8.240 nan 0.000 0.434 151 W N 1.291 122.638 121.300 0.079 0.000 2.402 151 W HA 0.172 4.832 4.660 -0.001 0.000 0.286 151 W C 1.990 178.541 176.519 0.053 0.000 1.221 151 W CA 0.060 57.437 57.345 0.053 0.000 1.257 151 W CB -1.243 28.234 29.460 0.029 0.000 1.120 151 W HN 0.304 nan 8.180 nan 0.000 0.551 152 L N -1.001 120.382 121.223 0.266 0.000 2.056 152 L HA -0.252 4.088 4.340 -0.001 0.000 0.207 152 L C 2.488 179.458 176.870 0.167 0.000 1.078 152 L CA 1.427 56.377 54.840 0.183 0.000 0.749 152 L CB -1.222 40.926 42.059 0.149 0.000 0.901 152 L HN -0.115 nan 8.230 nan 0.000 0.433 153 Y N 0.760 121.096 120.300 0.060 0.000 2.165 153 Y HA -0.331 4.219 4.550 -0.001 0.000 0.286 153 Y C 2.754 178.684 175.900 0.050 0.000 1.155 153 Y CA 1.942 60.066 58.100 0.040 0.000 1.164 153 Y CB -0.298 38.173 38.460 0.019 0.000 0.978 153 Y HN 0.182 nan 8.280 nan 0.000 0.513 154 Q N -0.094 119.711 119.800 0.009 0.000 2.084 154 Q HA -0.179 4.160 4.340 -0.001 0.000 0.202 154 Q C 2.381 178.340 176.000 -0.068 0.000 0.978 154 Q CA 1.486 57.244 55.803 -0.074 0.000 0.844 154 Q CB -0.365 28.427 28.738 0.089 0.000 0.898 154 Q HN 0.597 nan 8.270 nan 0.000 0.426 155 A N 0.682 123.508 122.820 0.009 0.000 1.940 155 A HA -0.181 4.138 4.320 -0.001 0.000 0.219 155 A C 2.020 179.582 177.584 -0.036 0.000 1.176 155 A CA 1.242 53.278 52.037 -0.001 0.000 0.631 155 A CB -0.630 18.392 19.000 0.036 0.000 0.814 155 A HN 0.435 nan 8.150 nan 0.000 0.446 156 L N -1.316 119.874 121.223 -0.054 0.000 2.072 156 L HA -0.116 4.224 4.340 -0.001 0.000 0.205 156 L C 2.842 179.638 176.870 -0.122 0.000 1.079 156 L CA 0.901 55.701 54.840 -0.067 0.000 0.752 156 L CB -0.397 41.641 42.059 -0.034 0.000 0.906 156 L HN 0.277 nan 8.230 nan 0.000 0.436 157 R N 0.390 120.750 120.500 -0.234 0.000 2.105 157 R HA -0.190 4.150 4.340 -0.001 0.000 0.239 157 R C 1.936 178.159 176.300 -0.128 0.000 1.135 157 R CA 1.419 57.379 56.100 -0.234 0.000 0.967 157 R CB -0.447 29.634 30.300 -0.364 0.000 0.861 157 R HN 0.513 nan 8.270 nan 0.000 0.442 158 E N -0.874 119.265 120.200 -0.103 0.000 2.418 158 E HA -0.032 4.318 4.350 -0.001 0.000 0.197 158 E C 0.746 177.317 176.600 -0.048 0.000 1.026 158 E CA 0.542 56.904 56.400 -0.065 0.000 0.862 158 E CB 0.134 29.802 29.700 -0.053 0.000 0.799 158 E HN 0.573 nan 8.360 nan 0.000 0.518 159 G N 1.460 110.231 108.800 -0.049 0.000 2.131 159 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.201 159 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.201 159 G C 0.178 175.064 174.900 -0.023 0.000 1.000 159 G CA 0.063 45.143 45.100 -0.033 0.000 0.680 159 G HN 0.174 nan 8.290 nan 0.000 0.514 160 T N 0.889 115.431 114.554 -0.021 0.000 2.834 160 T HA 0.421 4.771 4.350 -0.001 0.000 0.298 160 T C 0.518 175.215 174.700 -0.004 0.000 0.966 160 T CA 0.360 62.454 62.100 -0.011 0.000 1.141 160 T CB 1.328 70.192 68.868 -0.007 0.000 0.905 160 T HN 0.658 nan 8.240 nan 0.000 0.535 161 R N 3.443 123.942 120.500 -0.002 0.000 2.198 161 R HA 0.394 4.733 4.340 -0.001 0.000 0.339 161 R C -0.700 175.603 176.300 0.006 0.000 1.020 161 R CA -0.596 55.505 56.100 0.002 0.000 0.864 161 R CB -0.313 29.987 30.300 0.000 0.000 1.105 161 R HN 0.583 nan 8.270 nan 0.000 0.463 162 V N 5.535 125.456 119.914 0.011 0.000 2.247 162 V HA 0.250 4.369 4.120 -0.001 0.000 0.262 162 V C 1.165 177.267 176.094 0.014 0.000 1.096 162 V CA -0.253 62.056 62.300 0.014 0.000 0.895 162 V CB 0.977 32.813 31.823 0.021 0.000 1.141 162 V HN 0.808 nan 8.190 nan 0.000 0.478 163 Q N 2.020 121.827 119.800 0.011 0.000 2.159 163 Q HA 0.066 4.405 4.340 -0.001 0.000 0.194 163 Q C 1.441 177.447 176.000 0.011 0.000 0.968 163 Q CA 1.076 56.885 55.803 0.010 0.000 0.837 163 Q CB 0.629 29.371 28.738 0.007 0.000 0.920 163 Q HN 0.774 nan 8.270 nan 0.000 0.485 164 S N -0.961 114.746 115.700 0.010 0.000 2.652 164 S HA 0.203 4.672 4.470 -0.001 0.000 0.270 164 S C 1.288 175.895 174.600 0.012 0.000 1.243 164 S CA -0.547 57.659 58.200 0.010 0.000 0.999 164 S CB 1.392 64.596 63.200 0.008 0.000 0.973 164 S HN 0.043 nan 8.310 nan 0.000 0.544 165 V N 1.692 121.613 119.914 0.012 0.000 2.515 165 V HA -0.095 4.024 4.120 -0.001 0.000 0.250 165 V C 2.508 178.611 176.094 0.015 0.000 1.058 165 V CA 2.155 64.464 62.300 0.015 0.000 1.064 165 V CB -1.266 30.566 31.823 0.014 0.000 0.675 165 V HN 0.885 nan 8.190 nan 0.000 0.461 166 E N -0.094 120.113 120.200 0.012 0.000 2.077 166 E HA -0.226 4.124 4.350 -0.001 0.000 0.193 166 E C 2.297 178.905 176.600 0.012 0.000 0.989 166 E CA 1.182 57.589 56.400 0.011 0.000 0.800 166 E CB -0.257 29.448 29.700 0.008 0.000 0.746 166 E HN 0.631 nan 8.360 nan 0.000 0.452 167 Q N -0.120 119.687 119.800 0.012 0.000 2.170 167 Q HA -0.119 4.220 4.340 -0.001 0.000 0.203 167 Q C 2.180 178.192 176.000 0.018 0.000 0.976 167 Q CA 0.911 56.721 55.803 0.012 0.000 0.858 167 Q CB -0.088 28.656 28.738 0.011 0.000 0.907 167 Q HN 0.367 nan 8.270 nan 0.000 0.433 168 I N 0.286 120.869 120.570 0.022 0.000 2.202 168 I HA -0.274 3.895 4.170 -0.001 0.000 0.242 168 I C 2.252 178.389 176.117 0.033 0.000 1.091 168 I CA 1.146 62.463 61.300 0.029 0.000 1.368 168 I CB -0.128 37.890 38.000 0.029 0.000 1.058 168 I HN 0.130 nan 8.210 nan 0.000 0.410 169 R N 0.316 120.833 120.500 0.028 0.000 2.096 169 R HA -0.228 4.111 4.340 -0.001 0.000 0.235 169 R C 2.172 178.489 176.300 0.028 0.000 1.127 169 R CA 1.528 57.646 56.100 0.030 0.000 0.968 169 R CB -0.291 30.023 30.300 0.024 0.000 0.861 169 R HN 0.298 nan 8.270 nan 0.000 0.440 170 E N 0.758 120.971 120.200 0.021 0.000 2.028 170 E HA -0.118 4.232 4.350 -0.001 0.000 0.191 170 E C 1.803 178.415 176.600 0.019 0.000 0.988 170 E CA 1.372 57.781 56.400 0.015 0.000 0.799 170 E CB -0.115 29.589 29.700 0.007 0.000 0.755 170 E HN 0.047 nan 8.360 nan 0.000 0.447 171 V N 0.711 120.640 119.914 0.026 0.000 2.515 171 V HA -0.092 4.028 4.120 -0.001 0.000 0.250 171 V C 2.081 178.209 176.094 0.058 0.000 1.058 171 V CA 1.683 64.004 62.300 0.034 0.000 1.064 171 V CB -0.626 31.219 31.823 0.037 0.000 0.675 171 V HN 0.445 nan 8.190 nan 0.000 0.461 172 A N -0.727 122.132 122.820 0.065 0.000 2.337 172 A HA 0.210 4.529 4.320 -0.001 0.000 0.227 172 A C 1.235 178.872 177.584 0.089 0.000 1.259 172 A CA 0.241 52.333 52.037 0.091 0.000 0.870 172 A CB -0.236 18.816 19.000 0.086 0.000 0.927 172 A HN 0.348 nan 8.150 nan 0.000 0.497 173 S N -0.413 115.324 115.700 0.061 0.000 2.573 173 S HA 0.343 4.813 4.470 -0.001 0.000 0.297 173 S C 1.548 176.190 174.600 0.071 0.000 1.280 173 S CA 1.338 59.568 58.200 0.050 0.000 1.061 173 S CB 0.045 63.257 63.200 0.020 0.000 0.812 173 S HN 1.837 nan 8.310 nan 0.000 0.500 174 G N 2.700 111.547 108.800 0.078 0.000 2.217 174 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.246 174 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.246 174 G C 0.285 175.288 174.900 0.171 0.000 0.990 174 G CA 0.073 45.239 45.100 0.109 0.000 0.627 174 G HN 1.537 nan 8.290 nan 0.000 0.522 175 A N 0.280 123.199 122.820 0.164 0.000 2.520 175 A HA 0.737 5.056 4.320 -0.001 0.000 0.245 175 A C 0.741 178.436 177.584 0.184 0.000 1.072 175 A CA 1.523 53.672 52.037 0.186 0.000 0.761 175 A CB 0.339 19.428 19.000 0.147 0.000 1.004 175 A HN 2.158 nan 8.150 nan 0.000 0.499 176 A N 2.656 125.630 122.820 0.257 0.000 2.413 176 A HA 0.712 5.032 4.320 -0.001 0.000 0.307 176 A C 0.199 177.913 177.584 0.216 0.000 1.087 176 A CA -0.821 51.370 52.037 0.257 0.000 0.750 176 A CB 0.747 19.955 19.000 0.346 0.000 1.296 176 A HN 1.021 nan 8.150 nan 0.000 0.423 177 R N 1.812 122.384 120.500 0.121 0.000 2.401 177 R HA 0.353 4.693 4.340 -0.001 0.000 0.299 177 R C -0.071 176.201 176.300 -0.046 0.000 1.064 177 R CA -0.115 56.005 56.100 0.035 0.000 1.000 177 R CB 0.077 30.387 30.300 0.016 0.000 0.973 177 R HN 0.719 nan 8.270 nan 0.000 0.438 178 I N 2.795 123.247 120.570 -0.197 0.000 2.400 178 I HA -0.071 4.098 4.170 -0.001 0.000 0.248 178 I C 1.211 177.034 176.117 -0.491 0.000 1.109 178 I CA 0.327 61.297 61.300 -0.550 0.000 1.425 178 I CB -0.140 37.414 38.000 -0.743 0.000 1.094 178 I HN 0.598 nan 8.210 nan 0.000 0.425 179 R N 1.384 121.714 120.500 -0.284 0.000 2.486 179 R HA 0.034 4.373 4.340 -0.001 0.000 0.303 179 R C 0.922 177.138 176.300 -0.140 0.000 0.958 179 R CA 1.257 57.239 56.100 -0.196 0.000 1.077 179 R CB 0.016 30.254 30.300 -0.103 0.000 0.921 179 R HN 0.521 nan 8.270 nan 0.000 0.406 180 G N 2.747 111.480 108.800 -0.112 0.000 2.254 180 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.225 180 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.225 180 G C -0.176 174.720 174.900 -0.008 0.000 1.003 180 G CA -0.058 45.018 45.100 -0.041 0.000 0.622 180 G HN 0.615 nan 8.290 nan 0.000 0.507 181 E N 1.276 121.446 120.200 -0.049 0.000 2.404 181 E HA 0.392 4.742 4.350 -0.001 0.000 0.261 181 E C -0.166 176.579 176.600 0.242 0.000 1.074 181 E CA 0.539 56.996 56.400 0.095 0.000 0.917 181 E CB 0.692 30.462 29.700 0.117 0.000 0.965 181 E HN 0.220 nan 8.360 nan 0.000 0.433 182 T N 2.522 117.231 114.554 0.258 0.000 2.767 182 T HA 0.331 4.680 4.350 -0.001 0.000 0.284 182 T C -0.263 174.586 174.700 0.248 0.000 0.973 182 T CA -0.598 61.641 62.100 0.232 0.000 0.996 182 T CB 0.501 69.446 68.868 0.130 0.000 0.927 182 T HN 0.149 nan 8.240 nan 0.000 0.456 183 L N 3.797 125.128 121.223 0.179 0.000 2.272 183 L HA 0.730 5.069 4.340 -0.001 0.000 0.289 183 L C 0.272 177.164 176.870 0.036 0.000 1.032 183 L CA -0.044 54.792 54.840 -0.007 0.000 0.810 183 L CB 0.774 42.611 42.059 -0.370 0.000 1.205 183 L HN 0.720 nan 8.230 nan 0.000 0.422 184 G N 6.397 115.232 108.800 0.058 0.000 2.370 184 G HA2 0.556 4.515 3.960 -0.001 0.000 0.317 184 G HA3 0.556 4.515 3.960 -0.001 0.000 0.317 184 G C -1.112 173.860 174.900 0.120 0.000 1.162 184 G CA -0.554 44.594 45.100 0.079 0.000 0.922 184 G HN 0.570 nan 8.290 nan 0.000 0.454 185 L N 3.077 124.404 121.223 0.173 0.000 2.282 185 L HA 0.455 4.794 4.340 -0.001 0.000 0.288 185 L C -0.132 176.918 176.870 0.300 0.000 1.033 185 L CA -0.699 54.303 54.840 0.270 0.000 0.807 185 L CB 1.864 44.113 42.059 0.317 0.000 1.209 185 L HN 0.353 nan 8.230 nan 0.000 0.423 186 I N 3.398 124.135 120.570 0.278 0.000 2.291 186 I HA 0.485 4.655 4.170 -0.001 0.000 0.290 186 I C 0.619 176.904 176.117 0.279 0.000 1.050 186 I CA -0.153 61.320 61.300 0.288 0.000 1.245 186 I CB 0.985 39.118 38.000 0.222 0.000 1.405 186 I HN 0.812 nan 8.210 nan 0.000 0.478 187 G N 5.344 114.315 108.800 0.285 0.000 3.421 187 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.686 187 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.686 187 G C -0.945 174.117 174.900 0.270 0.000 1.056 187 G CA -0.858 44.386 45.100 0.241 0.000 0.891 187 G HN 0.474 nan 8.290 nan 0.000 0.514 188 F N 4.004 123.916 119.950 -0.064 0.000 2.597 188 F HA 0.574 5.100 4.527 -0.001 0.000 0.336 188 F C 1.022 176.693 175.800 -0.215 0.000 1.432 188 F CA 0.021 57.853 58.000 -0.281 0.000 1.120 188 F CB 0.287 38.789 39.000 -0.830 0.000 1.253 188 F HN 0.741 nan 8.300 nan 0.000 0.546 189 G N 1.148 109.832 108.800 -0.192 0.000 3.022 189 G HA2 0.174 4.133 3.960 -0.001 0.000 0.157 189 G HA3 0.174 4.133 3.960 -0.001 0.000 0.157 189 G C 1.108 175.841 174.900 -0.279 0.000 1.468 189 G CA -0.368 44.623 45.100 -0.181 0.000 1.058 189 G HN 0.291 nan 8.290 nan 0.000 0.581 190 R N -0.608 119.792 120.500 -0.165 0.000 2.066 190 R HA -0.015 4.324 4.340 -0.001 0.000 0.232 190 R C 2.957 179.148 176.300 -0.182 0.000 1.131 190 R CA 2.034 58.037 56.100 -0.161 0.000 0.955 190 R CB -0.596 29.656 30.300 -0.080 0.000 0.851 190 R HN 0.579 nan 8.270 nan 0.000 0.432 191 T N -2.311 112.164 114.554 -0.133 0.000 2.896 191 T HA 0.013 4.362 4.350 -0.001 0.000 0.263 191 T C 2.124 176.620 174.700 -0.339 0.000 1.050 191 T CA 0.937 62.953 62.100 -0.139 0.000 1.140 191 T CB -0.461 68.420 68.868 0.021 0.000 0.877 191 T HN 0.305 nan 8.240 nan 0.000 0.457 192 G N 1.295 109.875 108.800 -0.366 0.000 2.421 192 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.216 192 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.216 192 G C 1.649 176.215 174.900 -0.557 0.000 1.171 192 G CA 0.738 45.563 45.100 -0.458 0.000 0.775 192 G HN 0.568 nan 8.290 nan 0.000 0.543 193 Q N 0.183 119.465 119.800 -0.865 0.000 2.124 193 Q HA -0.012 4.327 4.340 -0.001 0.000 0.202 193 Q C 3.003 178.787 176.000 -0.361 0.000 0.977 193 Q CA 1.241 56.526 55.803 -0.863 0.000 0.850 193 Q CB -0.281 27.974 28.738 -0.805 0.000 0.901 193 Q HN 0.482 nan 8.270 nan 0.000 0.429 194 A N 0.241 122.890 122.820 -0.285 0.000 1.908 194 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 194 A C 2.314 179.824 177.584 -0.124 0.000 1.181 194 A CA 1.412 53.352 52.037 -0.163 0.000 0.627 194 A CB -0.689 18.233 19.000 -0.131 0.000 0.818 194 A HN 0.223 nan 8.150 nan 0.000 0.445 195 V N -0.205 119.600 119.914 -0.180 0.000 2.307 195 V HA -0.235 3.884 4.120 -0.001 0.000 0.245 195 V C 3.074 179.149 176.094 -0.031 0.000 1.045 195 V CA 1.850 64.075 62.300 -0.126 0.000 1.024 195 V CB -1.291 30.392 31.823 -0.233 0.000 0.651 195 V HN 0.632 nan 8.190 nan 0.000 0.449 196 A N 0.027 122.854 122.820 0.012 0.000 1.884 196 A HA -0.232 4.088 4.320 -0.001 0.000 0.219 196 A C 2.378 180.020 177.584 0.097 0.000 1.197 196 A CA 2.466 54.577 52.037 0.124 0.000 0.637 196 A CB -0.936 18.240 19.000 0.292 0.000 0.827 196 A HN 0.352 nan 8.150 nan 0.000 0.450 197 V N -0.464 119.478 119.914 0.047 0.000 2.469 197 V HA -0.277 3.842 4.120 -0.001 0.000 0.251 197 V C 2.619 178.758 176.094 0.076 0.000 1.064 197 V CA 2.416 64.744 62.300 0.047 0.000 1.066 197 V CB -0.824 31.001 31.823 0.003 0.000 0.667 197 V HN 0.543 nan 8.190 nan 0.000 0.461 198 R N -0.310 120.244 120.500 0.090 0.000 2.173 198 R HA 0.174 4.513 4.340 -0.001 0.000 0.208 198 R C 2.351 178.839 176.300 0.313 0.000 1.035 198 R CA 1.019 57.221 56.100 0.169 0.000 1.004 198 R CB -0.425 29.962 30.300 0.145 0.000 0.917 198 R HN 0.490 nan 8.270 nan 0.000 0.462 199 A N 1.279 124.242 122.820 0.239 0.000 1.969 199 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 199 A C 1.760 179.612 177.584 0.446 0.000 1.169 199 A CA 1.209 53.453 52.037 0.346 0.000 0.635 199 A CB -0.166 18.905 19.000 0.118 0.000 0.810 199 A HN 0.139 nan 8.150 nan 0.000 0.445 200 K N -0.136 120.422 120.400 0.264 0.000 2.074 200 K HA -0.130 4.190 4.320 -0.001 0.000 0.209 200 K C 2.125 178.812 176.600 0.146 0.000 1.048 200 K CA 1.376 57.778 56.287 0.191 0.000 0.926 200 K CB -0.322 32.250 32.500 0.120 0.000 0.713 200 K HN 0.445 nan 8.250 nan 0.000 0.444 201 A N 0.073 122.941 122.820 0.080 0.000 2.067 201 A HA -0.079 4.241 4.320 -0.001 0.000 0.219 201 A C 1.584 179.057 177.584 -0.186 0.000 1.158 201 A CA 0.993 52.972 52.037 -0.096 0.000 0.661 201 A CB -0.544 18.324 19.000 -0.220 0.000 0.801 201 A HN 0.236 nan 8.150 nan 0.000 0.452 202 F N -0.742 119.227 119.950 0.031 0.000 2.780 202 F HA 0.296 4.823 4.527 -0.000 0.000 0.299 202 F C 1.889 177.593 175.800 -0.159 0.000 1.146 202 F CA 0.792 58.762 58.000 -0.049 0.000 1.428 202 F CB -0.040 38.951 39.000 -0.015 0.000 1.115 202 F HN 0.352 nan 8.300 nan 0.000 0.583 203 G N -0.250 108.589 108.800 0.066 0.000 2.131 203 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.223 203 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.223 203 G C 0.127 174.990 174.900 -0.062 0.000 0.990 203 G CA -0.731 44.354 45.100 -0.025 0.000 0.671 203 G HN 0.219 nan 8.290 nan 0.000 0.521 204 F N 1.611 121.602 119.950 0.069 0.000 2.484 204 F HA 0.492 5.019 4.527 0.000 0.000 0.360 204 F C 1.264 177.093 175.800 0.048 0.000 1.101 204 F CA 0.575 58.597 58.000 0.038 0.000 1.251 204 F CB 1.467 40.490 39.000 0.038 0.000 1.132 204 F HN 0.102 nan 8.300 nan 0.000 0.570 205 S N 3.890 119.748 115.700 0.263 0.000 2.430 205 S HA 0.482 4.952 4.470 -0.001 0.000 0.289 205 S C -0.747 173.954 174.600 0.168 0.000 1.143 205 S CA -0.774 57.527 58.200 0.168 0.000 1.067 205 S CB 0.157 63.423 63.200 0.111 0.000 0.964 205 S HN 0.364 nan 8.310 nan 0.000 0.485 206 V N 7.646 127.638 119.914 0.131 0.000 2.439 206 V HA 0.561 4.681 4.120 -0.001 0.000 0.282 206 V C 0.367 176.490 176.094 0.049 0.000 1.039 206 V CA -0.703 61.656 62.300 0.097 0.000 0.913 206 V CB 0.929 32.819 31.823 0.112 0.000 0.983 206 V HN 0.869 nan 8.190 nan 0.000 0.460 207 I N 2.738 123.325 120.570 0.028 0.000 2.769 207 I HA 0.874 5.044 4.170 -0.001 0.000 0.298 207 I C -1.192 174.917 176.117 -0.013 0.000 1.128 207 I CA -0.768 60.500 61.300 -0.052 0.000 1.031 207 I CB 2.441 40.401 38.000 -0.067 0.000 1.235 207 I HN 0.617 nan 8.210 nan 0.000 0.423 208 F N 3.625 123.430 119.950 -0.243 0.000 2.626 208 F HA 0.746 5.272 4.527 -0.001 0.000 0.311 208 F C -2.102 173.639 175.800 -0.098 0.000 1.088 208 F CA -1.207 56.663 58.000 -0.216 0.000 0.949 208 F CB 1.568 40.243 39.000 -0.540 0.000 1.322 208 F HN 0.617 nan 8.300 nan 0.000 0.461 209 Y N 1.971 122.329 120.300 0.096 0.000 2.346 209 Y HA 0.599 5.149 4.550 -0.001 0.000 0.332 209 Y C -1.844 174.181 175.900 0.209 0.000 0.985 209 Y CA -0.901 57.210 58.100 0.019 0.000 1.112 209 Y CB 1.452 39.902 38.460 -0.017 0.000 1.170 209 Y HN 0.821 nan 8.280 nan 0.000 0.447 210 D N 8.676 128.859 120.400 -0.360 0.000 2.318 210 D HA 0.254 4.893 4.640 -0.001 0.000 0.233 210 D C -2.464 173.587 176.300 -0.415 0.000 1.348 210 D CA -1.554 52.284 54.000 -0.269 0.000 0.983 210 D CB 2.078 42.970 40.800 0.154 0.000 1.416 210 D HN 0.366 nan 8.370 nan 0.000 0.558 211 P HA 0.016 nan 4.420 nan 0.000 0.242 211 P C 0.579 177.547 177.300 -0.553 0.000 1.197 211 P CA 0.458 63.172 63.100 -0.643 0.000 0.765 211 P CB 0.010 31.280 31.700 -0.716 0.000 0.936 212 Y N -1.282 119.002 120.300 -0.027 0.000 2.458 212 Y HA 0.188 4.738 4.550 -0.001 0.000 0.254 212 Y C 1.594 177.521 175.900 0.044 0.000 1.120 212 Y CA -0.601 57.513 58.100 0.024 0.000 1.282 212 Y CB 0.085 38.564 38.460 0.033 0.000 1.109 212 Y HN -0.198 nan 8.280 nan 0.000 0.526 213 L N 1.932 123.250 121.223 0.158 0.000 2.461 213 L HA 0.013 4.352 4.340 -0.001 0.000 0.272 213 L C 0.530 177.482 176.870 0.137 0.000 1.197 213 L CA 0.457 55.389 54.840 0.154 0.000 0.836 213 L CB 0.728 42.900 42.059 0.189 0.000 1.105 213 L HN 0.312 nan 8.230 nan 0.000 0.477 214 Q N 1.197 121.070 119.800 0.122 0.000 2.394 214 Q HA 0.029 4.369 4.340 -0.001 0.000 0.248 214 Q C -0.805 175.272 176.000 0.127 0.000 0.992 214 Q CA -0.626 55.241 55.803 0.107 0.000 0.888 214 Q CB 0.924 29.712 28.738 0.084 0.000 1.257 214 Q HN 0.447 nan 8.270 nan 0.000 0.462 215 D N 0.794 121.264 120.400 0.117 0.000 2.455 215 D HA 0.291 4.930 4.640 -0.001 0.000 0.241 215 D C 0.691 177.063 176.300 0.120 0.000 1.138 215 D CA 1.540 55.618 54.000 0.131 0.000 0.877 215 D CB 0.939 41.802 40.800 0.105 0.000 1.187 215 D HN 0.771 nan 8.370 nan 0.000 0.451 216 G N 1.039 109.924 108.800 0.140 0.000 2.545 216 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.195 216 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.195 216 G C 1.235 176.222 174.900 0.145 0.000 1.009 216 G CA -0.003 45.170 45.100 0.122 0.000 0.703 216 G HN 0.476 nan 8.290 nan 0.000 0.479 217 I N 2.509 123.187 120.570 0.180 0.000 2.194 217 I HA -0.212 3.957 4.170 -0.001 0.000 0.246 217 I C 2.982 179.254 176.117 0.260 0.000 1.093 217 I CA 2.271 63.690 61.300 0.198 0.000 1.355 217 I CB -0.390 37.736 38.000 0.209 0.000 1.046 217 I HN 0.595 nan 8.210 nan 0.000 0.413 218 E N 1.759 122.157 120.200 0.330 0.000 2.130 218 E HA -0.258 4.091 4.350 -0.001 0.000 0.196 218 E C 2.008 178.714 176.600 0.176 0.000 0.998 218 E CA 1.269 57.853 56.400 0.307 0.000 0.806 218 E CB -0.482 29.320 29.700 0.170 0.000 0.738 218 E HN 0.455 nan 8.360 nan 0.000 0.459 219 R N 0.856 121.438 120.500 0.136 0.000 2.075 219 R HA 0.130 4.469 4.340 -0.001 0.000 0.226 219 R C 2.657 179.012 176.300 0.092 0.000 1.114 219 R CA 1.156 57.313 56.100 0.095 0.000 0.972 219 R CB -0.932 29.415 30.300 0.079 0.000 0.869 219 R HN 0.203 nan 8.270 nan 0.000 0.437 220 S N 1.724 117.483 115.700 0.099 0.000 2.353 220 S HA -0.051 4.418 4.470 -0.001 0.000 0.222 220 S C 1.924 176.577 174.600 0.088 0.000 1.035 220 S CA 1.136 59.385 58.200 0.081 0.000 1.025 220 S CB -0.185 63.059 63.200 0.074 0.000 0.902 220 S HN 0.202 nan 8.310 nan 0.000 0.440 221 L N 0.947 122.245 121.223 0.126 0.000 2.591 221 L HA 0.267 4.606 4.340 -0.001 0.000 0.228 221 L C 1.345 178.293 176.870 0.129 0.000 1.133 221 L CA 0.130 55.050 54.840 0.132 0.000 0.880 221 L CB -0.663 41.510 42.059 0.191 0.000 1.033 221 L HN 0.453 nan 8.230 nan 0.000 0.450 222 G N 1.435 110.302 108.800 0.112 0.000 2.323 222 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.292 222 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.292 222 G C 0.029 174.987 174.900 0.096 0.000 1.040 222 G CA 0.458 45.612 45.100 0.089 0.000 0.942 222 G HN 0.326 nan 8.290 nan 0.000 0.506 223 V N -4.071 115.912 119.914 0.114 0.000 3.074 223 V HA 0.872 4.992 4.120 -0.001 0.000 0.314 223 V C 0.021 176.132 176.094 0.028 0.000 1.117 223 V CA -1.440 60.913 62.300 0.088 0.000 1.014 223 V CB 1.822 33.715 31.823 0.116 0.000 1.057 223 V HN 0.316 nan 8.190 nan 0.000 0.438 224 Q N 1.264 121.035 119.800 -0.049 0.000 2.259 224 Q HA 0.561 4.900 4.340 -0.001 0.000 0.246 224 Q C -0.401 175.330 176.000 -0.447 0.000 0.920 224 Q CA -0.309 55.396 55.803 -0.163 0.000 0.895 224 Q CB 1.616 30.284 28.738 -0.117 0.000 1.220 224 Q HN 0.728 nan 8.270 nan 0.000 0.439 225 R N 1.316 121.458 120.500 -0.597 0.000 2.562 225 R HA 0.566 4.905 4.340 -0.001 0.000 0.298 225 R C -1.092 174.706 176.300 -0.835 0.000 0.961 225 R CA -0.624 54.827 56.100 -1.081 0.000 0.881 225 R CB 1.183 30.808 30.300 -1.126 0.000 1.159 225 R HN 0.550 nan 8.270 nan 0.000 0.450 226 V N 1.683 121.151 119.914 -0.743 0.000 2.881 226 V HA 0.500 4.619 4.120 -0.001 0.000 0.316 226 V C -0.718 175.087 176.094 -0.482 0.000 1.070 226 V CA -0.528 61.472 62.300 -0.500 0.000 0.976 226 V CB 1.642 33.341 31.823 -0.205 0.000 1.038 226 V HN 0.883 nan 8.190 nan 0.000 0.446 227 Y N 0.970 121.296 120.300 0.042 0.000 2.531 227 Y HA 0.431 4.981 4.550 -0.001 0.000 0.249 227 Y C 1.154 177.172 175.900 0.198 0.000 1.168 227 Y CA 0.297 58.474 58.100 0.127 0.000 1.226 227 Y CB 0.515 38.993 38.460 0.030 0.000 1.177 227 Y HN 0.943 nan 8.280 nan 0.000 0.527 228 T N -3.637 110.984 114.554 0.111 0.000 2.903 228 T HA 0.282 4.632 4.350 -0.001 0.000 0.299 228 T C 0.352 174.653 174.700 -0.665 0.000 1.093 228 T CA -0.791 61.200 62.100 -0.181 0.000 1.002 228 T CB 1.635 70.455 68.868 -0.079 0.000 1.127 228 T HN -0.009 nan 8.240 nan 0.000 0.488 229 L N 1.393 122.030 121.223 -0.975 0.000 2.083 229 L HA -0.003 4.336 4.340 -0.001 0.000 0.209 229 L C 2.769 179.456 176.870 -0.305 0.000 1.083 229 L CA 2.084 56.466 54.840 -0.764 0.000 0.752 229 L CB -0.877 40.896 42.059 -0.477 0.000 0.899 229 L HN 0.972 nan 8.230 nan 0.000 0.433 230 Q N -0.753 118.936 119.800 -0.185 0.000 2.061 230 Q HA -0.253 4.086 4.340 -0.001 0.000 0.204 230 Q C 1.688 177.666 176.000 -0.035 0.000 0.984 230 Q CA 2.182 57.946 55.803 -0.065 0.000 0.846 230 Q CB -0.121 28.602 28.738 -0.025 0.000 0.902 230 Q HN 0.577 nan 8.270 nan 0.000 0.421 231 D N 0.636 120.991 120.400 -0.076 0.000 2.144 231 D HA -0.174 4.466 4.640 -0.001 0.000 0.199 231 D C 1.954 178.249 176.300 -0.009 0.000 0.984 231 D CA 0.847 54.822 54.000 -0.042 0.000 0.834 231 D CB -0.241 40.520 40.800 -0.065 0.000 0.955 231 D HN 0.310 nan 8.370 nan 0.000 0.465 232 L N 0.215 121.395 121.223 -0.072 0.000 2.056 232 L HA -0.113 4.227 4.340 -0.001 0.000 0.207 232 L C 2.240 179.114 176.870 0.006 0.000 1.078 232 L CA 1.011 55.830 54.840 -0.035 0.000 0.749 232 L CB -0.092 41.938 42.059 -0.049 0.000 0.901 232 L HN -0.024 nan 8.230 nan 0.000 0.433 233 L N -1.636 119.583 121.223 -0.007 0.000 2.109 233 L HA -0.223 4.116 4.340 -0.001 0.000 0.207 233 L C 2.463 179.349 176.870 0.028 0.000 1.086 233 L CA 1.241 56.083 54.840 0.003 0.000 0.760 233 L CB -0.668 41.379 42.059 -0.020 0.000 0.910 233 L HN 0.314 nan 8.230 nan 0.000 0.437 234 Y N 0.894 121.159 120.300 -0.059 0.000 2.207 234 Y HA -0.304 4.245 4.550 -0.001 0.000 0.287 234 Y C 2.489 178.369 175.900 -0.034 0.000 1.156 234 Y CA 1.748 59.819 58.100 -0.049 0.000 1.182 234 Y CB 0.063 38.494 38.460 -0.049 0.000 0.979 234 Y HN 0.201 nan 8.280 nan 0.000 0.521 235 Q N -0.652 119.256 119.800 0.180 0.000 2.392 235 Q HA 0.120 4.459 4.340 -0.001 0.000 0.203 235 Q C 0.003 176.033 176.000 0.050 0.000 0.917 235 Q CA 0.069 55.949 55.803 0.128 0.000 0.939 235 Q CB 0.532 29.344 28.738 0.123 0.000 1.063 235 Q HN 0.148 nan 8.270 nan 0.000 0.516 236 S N 0.945 116.663 115.700 0.030 0.000 2.480 236 S HA 0.123 4.593 4.470 -0.001 0.000 0.286 236 S C -0.004 174.619 174.600 0.038 0.000 1.180 236 S CA -0.635 57.593 58.200 0.047 0.000 1.075 236 S CB 1.199 64.429 63.200 0.050 0.000 0.996 236 S HN 0.151 nan 8.310 nan 0.000 0.487 237 D N 0.778 121.235 120.400 0.095 0.000 2.240 237 D HA 0.034 4.674 4.640 -0.001 0.000 0.206 237 D C 0.407 176.793 176.300 0.142 0.000 0.963 237 D CA 0.704 54.763 54.000 0.098 0.000 0.863 237 D CB 0.357 41.272 40.800 0.192 0.000 0.973 237 D HN 0.430 nan 8.370 nan 0.000 0.501 238 C N 1.378 120.816 119.300 0.229 0.000 2.446 238 C HA 0.525 4.985 4.460 -0.001 0.000 0.329 238 C C -0.624 174.447 174.990 0.135 0.000 1.166 238 C CA -0.563 58.610 59.018 0.257 0.000 1.341 238 C CB 0.476 28.482 27.740 0.443 0.000 1.970 238 C HN -0.137 nan 8.230 nan 0.000 0.452 239 V N 5.251 125.227 119.914 0.103 0.000 2.435 239 V HA 0.697 4.816 4.120 -0.001 0.000 0.290 239 V C 0.194 176.316 176.094 0.046 0.000 1.030 239 V CA 0.079 62.419 62.300 0.066 0.000 0.881 239 V CB 1.857 33.704 31.823 0.040 0.000 0.983 239 V HN 0.924 nan 8.190 nan 0.000 0.445 240 S N 5.060 120.795 115.700 0.058 0.000 2.594 240 S HA 0.699 5.169 4.470 -0.001 0.000 0.296 240 S C -0.932 173.632 174.600 -0.061 0.000 1.124 240 S CA -0.568 57.636 58.200 0.006 0.000 1.011 240 S CB 0.979 64.252 63.200 0.121 0.000 1.016 240 S HN 0.519 nan 8.310 nan 0.000 0.485 241 L N 5.672 126.740 121.223 -0.259 0.000 2.331 241 L HA 0.480 4.820 4.340 -0.001 0.000 0.278 241 L C 0.497 176.977 176.870 -0.651 0.000 1.106 241 L CA 0.036 54.719 54.840 -0.262 0.000 0.824 241 L CB 0.552 42.502 42.059 -0.182 0.000 1.142 241 L HN 0.735 nan 8.230 nan 0.000 0.443 242 H N 1.695 120.792 119.070 0.045 0.000 3.064 242 H HA 0.174 4.730 4.556 -0.001 0.000 0.232 242 H C -0.638 174.714 175.328 0.040 0.000 1.308 242 H CA -0.479 55.587 56.048 0.030 0.000 1.010 242 H CB 0.672 30.452 29.762 0.030 0.000 2.408 242 H HN 0.675 nan 8.280 nan 0.000 0.599 243 C N 1.006 120.365 119.300 0.098 0.000 2.397 243 C HA 0.529 4.989 4.460 -0.001 0.000 0.343 243 C C 0.830 175.842 174.990 0.036 0.000 1.188 243 C CA -1.116 57.959 59.018 0.095 0.000 1.992 243 C CB 1.400 29.220 27.740 0.133 0.000 2.358 243 C HN 0.577 nan 8.230 nan 0.000 0.518 244 N N 1.621 120.327 118.700 0.010 0.000 2.530 244 N HA 0.224 4.963 4.740 -0.001 0.000 0.273 244 N C -0.850 174.629 175.510 -0.052 0.000 1.173 244 N CA -0.356 52.656 53.050 -0.064 0.000 0.967 244 N CB 0.929 39.333 38.487 -0.140 0.000 1.109 244 N HN 0.781 nan 8.380 nan 0.000 0.453 245 L N 2.039 123.218 121.223 -0.074 0.000 2.360 245 L HA 0.205 4.544 4.340 -0.001 0.000 0.276 245 L C -0.246 176.586 176.870 -0.063 0.000 1.121 245 L CA 0.175 54.999 54.840 -0.028 0.000 0.845 245 L CB -0.445 41.608 42.059 -0.009 0.000 1.143 245 L HN 0.962 nan 8.230 nan 0.000 0.452 246 N N 0.994 119.683 118.700 -0.018 0.000 3.157 246 N HA 0.289 5.028 4.740 -0.001 0.000 0.291 246 N C 0.229 175.704 175.510 -0.058 0.000 1.515 246 N CA -0.612 52.405 53.050 -0.056 0.000 0.807 246 N CB 0.348 38.795 38.487 -0.067 0.000 1.672 246 N HN 0.461 nan 8.380 nan 0.000 0.592 247 E N -1.071 119.030 120.200 -0.165 0.000 2.130 247 E HA -0.234 4.116 4.350 -0.001 0.000 0.196 247 E C 0.259 176.736 176.600 -0.205 0.000 0.998 247 E CA 1.606 57.839 56.400 -0.279 0.000 0.806 247 E CB -0.287 29.053 29.700 -0.600 0.000 0.738 247 E HN 0.582 nan 8.360 nan 0.000 0.459 248 H N -1.168 117.956 119.070 0.089 0.000 2.652 248 H HA 0.071 4.626 4.556 -0.001 0.000 0.274 248 H C 0.461 175.874 175.328 0.142 0.000 1.021 248 H CA 0.173 56.292 56.048 0.118 0.000 1.187 248 H CB 0.374 30.223 29.762 0.146 0.000 1.505 248 H HN 0.112 nan 8.280 nan 0.000 0.530 249 N N -0.322 118.515 118.700 0.228 0.000 2.351 249 N HA -0.074 4.666 4.740 -0.001 0.000 0.254 249 N C -0.453 175.165 175.510 0.180 0.000 1.241 249 N CA -0.330 52.842 53.050 0.203 0.000 0.883 249 N CB -0.477 38.131 38.487 0.202 0.000 1.202 249 N HN 0.338 nan 8.380 nan 0.000 0.512 250 H N 1.616 120.736 119.070 0.083 0.000 2.886 250 H HA 0.012 4.567 4.556 -0.001 0.000 0.329 250 H C -0.187 175.231 175.328 0.150 0.000 1.044 250 H CA 0.768 56.854 56.048 0.062 0.000 1.456 250 H CB 0.192 29.932 29.762 -0.036 0.000 1.464 250 H HN 0.432 nan 8.280 nan 0.000 0.573 251 H N 3.093 121.872 119.070 -0.484 0.000 2.713 251 H HA -0.218 4.337 4.556 -0.001 0.000 0.311 251 H C 1.372 176.652 175.328 -0.080 0.000 1.175 251 H CA 0.108 55.981 56.048 -0.292 0.000 1.143 251 H CB -0.398 29.198 29.762 -0.275 0.000 1.434 251 H HN 0.499 nan 8.280 nan 0.000 0.418 252 L N 0.468 121.733 121.223 0.070 0.000 1.997 252 L HA -0.140 4.199 4.340 -0.001 0.000 0.216 252 L C 1.147 178.046 176.870 0.048 0.000 1.074 252 L CA 1.944 56.832 54.840 0.079 0.000 0.763 252 L CB -0.016 42.094 42.059 0.084 0.000 0.890 252 L HN 0.306 nan 8.230 nan 0.000 0.434 253 I N 1.198 121.767 120.570 -0.001 0.000 2.308 253 I HA 0.180 4.350 4.170 -0.001 0.000 0.293 253 I C -0.117 175.957 176.117 -0.070 0.000 1.078 253 I CA 0.009 61.291 61.300 -0.029 0.000 1.292 253 I CB -0.872 37.095 38.000 -0.056 0.000 1.423 253 I HN 0.461 nan 8.210 nan 0.000 0.493 254 N N 3.350 122.039 118.700 -0.018 0.000 3.167 254 N HA 0.232 4.972 4.740 -0.001 0.000 0.323 254 N C 0.474 175.998 175.510 0.022 0.000 1.478 254 N CA -0.649 52.389 53.050 -0.019 0.000 0.753 254 N CB 0.458 38.980 38.487 0.058 0.000 1.721 254 N HN 0.174 nan 8.380 nan 0.000 0.618 255 D N -0.853 119.575 120.400 0.047 0.000 2.133 255 D HA -0.172 4.468 4.640 -0.001 0.000 0.195 255 D C 1.148 177.505 176.300 0.094 0.000 0.997 255 D CA 1.289 55.325 54.000 0.059 0.000 0.840 255 D CB -0.195 40.650 40.800 0.076 0.000 0.947 255 D HN 0.450 nan 8.370 nan 0.000 0.452 256 F N 0.578 120.526 119.950 -0.003 0.000 2.128 256 F HA -0.098 4.429 4.527 -0.001 0.000 0.295 256 F C 2.555 178.350 175.800 -0.008 0.000 1.100 256 F CA 2.196 60.195 58.000 -0.001 0.000 1.260 256 F CB -0.624 38.380 39.000 0.008 0.000 1.009 256 F HN 0.054 nan 8.300 nan 0.000 0.476 257 T N -1.604 113.024 114.554 0.123 0.000 2.985 257 T HA -0.067 4.282 4.350 -0.001 0.000 0.266 257 T C 2.194 176.863 174.700 -0.051 0.000 1.076 257 T CA 1.131 63.252 62.100 0.036 0.000 1.135 257 T CB -0.833 68.089 68.868 0.092 0.000 0.890 257 T HN 0.369 nan 8.240 nan 0.000 0.480 258 I N 1.111 121.652 120.570 -0.048 0.000 2.286 258 I HA -0.124 4.046 4.170 -0.001 0.000 0.248 258 I C 2.445 178.503 176.117 -0.098 0.000 1.115 258 I CA 1.268 62.529 61.300 -0.064 0.000 1.392 258 I CB -0.125 37.844 38.000 -0.051 0.000 1.065 258 I HN 0.252 nan 8.210 nan 0.000 0.418 259 K N 0.295 120.610 120.400 -0.141 0.000 2.439 259 K HA -0.137 4.182 4.320 -0.001 0.000 0.197 259 K C 1.620 178.110 176.600 -0.184 0.000 1.041 259 K CA 0.704 56.889 56.287 -0.170 0.000 0.970 259 K CB -0.028 32.346 32.500 -0.210 0.000 0.773 259 K HN 0.535 nan 8.250 nan 0.000 0.479 260 Q N -0.039 119.652 119.800 -0.181 0.000 2.425 260 Q HA 0.118 4.457 4.340 -0.001 0.000 0.204 260 Q C 0.613 176.564 176.000 -0.083 0.000 0.933 260 Q CA 0.186 55.916 55.803 -0.122 0.000 0.939 260 Q CB 0.167 28.843 28.738 -0.104 0.000 1.044 260 Q HN 0.307 nan 8.270 nan 0.000 0.513 261 M N 0.992 120.536 119.600 -0.094 0.000 2.228 261 M HA 0.201 4.680 4.480 -0.001 0.000 0.326 261 M C 0.241 176.459 176.300 -0.136 0.000 1.122 261 M CA -0.081 55.163 55.300 -0.095 0.000 1.161 261 M CB 0.610 33.164 32.600 -0.076 0.000 1.437 261 M HN -0.036 nan 8.290 nan 0.000 0.465 262 R N 1.185 121.591 120.500 -0.157 0.000 2.590 262 R HA 0.047 4.386 4.340 -0.001 0.000 0.274 262 R C 0.018 176.226 176.300 -0.152 0.000 1.061 262 R CA -0.460 55.528 56.100 -0.188 0.000 1.081 262 R CB 0.275 30.464 30.300 -0.185 0.000 0.984 262 R HN 0.469 nan 8.270 nan 0.000 0.448 263 Q N 1.012 120.723 119.800 -0.147 0.000 2.320 263 Q HA -0.066 4.274 4.340 -0.001 0.000 0.311 263 Q C 0.916 176.831 176.000 -0.143 0.000 1.083 263 Q CA 1.521 57.248 55.803 -0.126 0.000 1.001 263 Q CB 0.480 29.151 28.738 -0.111 0.000 1.074 263 Q HN 0.957 nan 8.270 nan 0.000 0.379 264 G N 2.178 110.890 108.800 -0.146 0.000 2.176 264 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.252 264 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.252 264 G C 0.324 175.037 174.900 -0.311 0.000 1.024 264 G CA 0.229 45.211 45.100 -0.197 0.000 0.755 264 G HN 0.898 nan 8.290 nan 0.000 0.507 265 A N -0.796 121.881 122.820 -0.239 0.000 2.346 265 A HA 0.779 5.098 4.320 -0.001 0.000 0.252 265 A C 0.113 177.546 177.584 -0.251 0.000 1.089 265 A CA -0.112 51.776 52.037 -0.250 0.000 0.797 265 A CB 0.539 19.471 19.000 -0.114 0.000 1.047 265 A HN 0.632 nan 8.150 nan 0.000 0.494 266 F N -0.585 119.335 119.950 -0.050 0.000 2.425 266 F HA 0.530 5.057 4.527 -0.001 0.000 0.331 266 F C -0.016 175.760 175.800 -0.041 0.000 1.085 266 F CA -0.747 57.216 58.000 -0.062 0.000 1.028 266 F CB 1.781 40.711 39.000 -0.116 0.000 1.177 266 F HN 0.410 nan 8.300 nan 0.000 0.487 267 L N 3.830 125.154 121.223 0.168 0.000 2.356 267 L HA 0.702 5.041 4.340 -0.001 0.000 0.277 267 L C -1.276 175.582 176.870 -0.020 0.000 0.996 267 L CA -0.576 54.292 54.840 0.047 0.000 0.822 267 L CB 1.664 43.725 42.059 0.003 0.000 1.256 267 L HN 0.328 nan 8.230 nan 0.000 0.413 268 V N 4.238 124.118 119.914 -0.056 0.000 2.540 268 V HA 0.587 4.706 4.120 -0.001 0.000 0.302 268 V C -0.733 175.247 176.094 -0.189 0.000 1.035 268 V CA -0.652 61.568 62.300 -0.133 0.000 0.873 268 V CB 1.779 33.548 31.823 -0.089 0.000 0.992 268 V HN 0.780 nan 8.190 nan 0.000 0.428 269 N N 3.174 121.719 118.700 -0.258 0.000 2.609 269 N HA 0.539 5.278 4.740 -0.001 0.000 0.268 269 N C -0.083 175.245 175.510 -0.302 0.000 1.106 269 N CA -0.065 52.817 53.050 -0.279 0.000 0.823 269 N CB 1.836 40.167 38.487 -0.259 0.000 1.263 269 N HN 0.768 nan 8.380 nan 0.000 0.533 270 A N 1.899 124.560 122.820 -0.265 0.000 2.545 270 A HA 0.632 4.951 4.320 -0.001 0.000 0.277 270 A C 1.105 178.588 177.584 -0.170 0.000 1.301 270 A CA 0.384 52.312 52.037 -0.182 0.000 0.935 270 A CB -0.089 18.893 19.000 -0.031 0.000 1.093 270 A HN 0.608 nan 8.150 nan 0.000 0.519 271 A N 0.139 122.833 122.820 -0.209 0.000 2.383 271 A HA 0.614 4.933 4.320 -0.001 0.000 0.225 271 A C 0.805 178.308 177.584 -0.136 0.000 1.946 271 A CA 0.308 52.259 52.037 -0.143 0.000 0.739 271 A CB 0.341 19.257 19.000 -0.140 0.000 1.405 271 A HN 0.232 nan 8.150 nan 0.000 0.548 272 R N -0.799 119.630 120.500 -0.118 0.000 2.604 272 R HA 0.435 4.774 4.340 -0.001 0.000 0.281 272 R C -0.375 175.881 176.300 -0.073 0.000 1.020 272 R CA -0.072 55.979 56.100 -0.083 0.000 0.899 272 R CB 1.300 31.582 30.300 -0.031 0.000 1.205 272 R HN 0.583 nan 8.270 nan 0.000 0.450 273 G N -0.308 108.460 108.800 -0.053 0.000 2.380 273 G HA2 0.366 4.325 3.960 -0.001 0.000 0.242 273 G HA3 0.366 4.325 3.960 -0.001 0.000 0.242 273 G C 0.869 175.802 174.900 0.055 0.000 1.298 273 G CA 0.879 45.967 45.100 -0.021 0.000 0.878 273 G HN 0.738 nan 8.290 nan 0.000 0.542 274 G N 1.065 109.904 108.800 0.066 0.000 2.352 274 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.204 274 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.204 274 G C 1.350 176.283 174.900 0.055 0.000 1.004 274 G CA 0.293 45.480 45.100 0.146 0.000 0.648 274 G HN 0.651 nan 8.290 nan 0.000 0.491 275 L N 0.671 121.905 121.223 0.019 0.000 2.191 275 L HA 0.177 4.517 4.340 -0.001 0.000 0.212 275 L C 0.804 177.643 176.870 -0.053 0.000 1.103 275 L CA 1.004 55.840 54.840 -0.006 0.000 0.769 275 L CB -0.086 41.961 42.059 -0.020 0.000 0.908 275 L HN 0.197 nan 8.230 nan 0.000 0.438 276 V N -0.646 119.208 119.914 -0.101 0.000 2.495 276 V HA 0.177 4.297 4.120 -0.001 0.000 0.298 276 V C -0.430 175.452 176.094 -0.354 0.000 1.031 276 V CA -0.963 61.226 62.300 -0.185 0.000 0.871 276 V CB 1.956 33.687 31.823 -0.154 0.000 0.988 276 V HN -0.045 nan 8.190 nan 0.000 0.432 277 D N 3.362 123.429 120.400 -0.554 0.000 2.374 277 D HA 0.114 4.753 4.640 -0.001 0.000 0.240 277 D C 1.070 177.202 176.300 -0.279 0.000 1.229 277 D CA 0.130 53.702 54.000 -0.714 0.000 0.895 277 D CB 1.053 41.464 40.800 -0.648 0.000 1.046 277 D HN 0.660 nan 8.370 nan 0.000 0.498 278 E N 2.357 122.458 120.200 -0.165 0.000 2.204 278 E HA -0.158 4.192 4.350 -0.001 0.000 0.194 278 E C 1.548 178.133 176.600 -0.025 0.000 0.989 278 E CA 0.827 57.192 56.400 -0.058 0.000 0.824 278 E CB 0.384 30.090 29.700 0.010 0.000 0.756 278 E HN 0.466 nan 8.360 nan 0.000 0.477 279 K N 0.539 120.924 120.400 -0.024 0.000 2.026 279 K HA -0.151 4.169 4.320 -0.001 0.000 0.208 279 K C 2.204 178.795 176.600 -0.015 0.000 1.048 279 K CA 1.218 57.505 56.287 0.001 0.000 0.929 279 K CB -0.146 32.365 32.500 0.018 0.000 0.713 279 K HN 0.057 nan 8.250 nan 0.000 0.439 280 A N 1.454 124.246 122.820 -0.046 0.000 1.877 280 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 280 A C 2.113 179.675 177.584 -0.037 0.000 1.186 280 A CA 1.227 53.239 52.037 -0.041 0.000 0.620 280 A CB -0.617 18.346 19.000 -0.061 0.000 0.822 280 A HN 0.252 nan 8.150 nan 0.000 0.443 281 L N 0.008 121.201 121.223 -0.050 0.000 2.012 281 L HA -0.110 4.229 4.340 -0.001 0.000 0.210 281 L C 2.639 179.504 176.870 -0.008 0.000 1.073 281 L CA 2.328 57.147 54.840 -0.034 0.000 0.748 281 L CB -1.027 41.004 42.059 -0.046 0.000 0.891 281 L HN 0.367 nan 8.230 nan 0.000 0.431 282 A N -0.972 121.851 122.820 0.004 0.000 1.892 282 A HA -0.346 3.974 4.320 -0.001 0.000 0.218 282 A C 2.360 179.953 177.584 0.015 0.000 1.188 282 A CA 2.210 54.262 52.037 0.025 0.000 0.631 282 A CB -0.824 18.198 19.000 0.038 0.000 0.822 282 A HN 0.681 nan 8.150 nan 0.000 0.447 283 Q N -1.017 118.786 119.800 0.005 0.000 2.119 283 Q HA -0.034 4.306 4.340 -0.001 0.000 0.201 283 Q C 2.227 178.223 176.000 -0.008 0.000 0.972 283 Q CA 1.337 57.141 55.803 0.000 0.000 0.847 283 Q CB -0.338 28.400 28.738 -0.001 0.000 0.903 283 Q HN 0.636 nan 8.270 nan 0.000 0.433 284 A N 0.545 123.356 122.820 -0.014 0.000 1.908 284 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 284 A C 1.995 179.568 177.584 -0.017 0.000 1.181 284 A CA 1.328 53.352 52.037 -0.021 0.000 0.627 284 A CB -0.744 18.240 19.000 -0.027 0.000 0.818 284 A HN 0.429 nan 8.150 nan 0.000 0.445 285 L N -0.808 120.412 121.223 -0.005 0.000 2.017 285 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 285 L C 2.581 179.444 176.870 -0.011 0.000 1.073 285 L CA 1.902 56.742 54.840 0.000 0.000 0.745 285 L CB -0.432 41.639 42.059 0.021 0.000 0.894 285 L HN 0.310 nan 8.230 nan 0.000 0.432 286 K N 0.110 120.506 120.400 -0.007 0.000 2.063 286 K HA -0.201 4.118 4.320 -0.001 0.000 0.208 286 K C 1.768 178.355 176.600 -0.021 0.000 1.048 286 K CA 1.586 57.865 56.287 -0.012 0.000 0.928 286 K CB -0.148 32.349 32.500 -0.004 0.000 0.713 286 K HN 0.363 nan 8.250 nan 0.000 0.442 287 E N -0.693 119.494 120.200 -0.021 0.000 2.502 287 E HA 0.021 4.370 4.350 -0.001 0.000 0.194 287 E C 0.890 177.470 176.600 -0.035 0.000 1.062 287 E CA 0.310 56.694 56.400 -0.026 0.000 0.867 287 E CB 0.397 30.082 29.700 -0.025 0.000 0.888 287 E HN 0.522 nan 8.360 nan 0.000 0.510 288 G N 1.799 110.577 108.800 -0.037 0.000 2.205 288 G HA2 -0.394 3.565 3.960 -0.001 0.000 0.261 288 G HA3 -0.394 3.565 3.960 -0.001 0.000 0.261 288 G C 1.051 175.919 174.900 -0.055 0.000 0.980 288 G CA 0.552 45.624 45.100 -0.047 0.000 0.632 288 G HN 0.269 nan 8.290 nan 0.000 0.533 289 R N -0.424 120.045 120.500 -0.051 0.000 2.127 289 R HA 0.147 4.486 4.340 -0.001 0.000 0.238 289 R C 0.995 177.253 176.300 -0.069 0.000 1.134 289 R CA 1.159 57.221 56.100 -0.063 0.000 0.975 289 R CB -0.028 30.237 30.300 -0.058 0.000 0.865 289 R HN 0.504 nan 8.270 nan 0.000 0.447 290 I N 0.373 120.913 120.570 -0.050 0.000 2.389 290 I HA 0.127 4.297 4.170 -0.001 0.000 0.288 290 I C 1.184 177.290 176.117 -0.018 0.000 0.999 290 I CA -0.503 60.773 61.300 -0.040 0.000 1.129 290 I CB 1.877 39.871 38.000 -0.010 0.000 1.288 290 I HN -0.023 nan 8.210 nan 0.000 0.444 291 R N 3.656 124.126 120.500 -0.050 0.000 2.115 291 R HA 0.075 4.415 4.340 -0.001 0.000 0.230 291 R C 0.581 176.983 176.300 0.169 0.000 1.111 291 R CA 0.587 56.677 56.100 -0.017 0.000 0.976 291 R CB 0.156 30.324 30.300 -0.221 0.000 0.870 291 R HN 0.849 nan 8.270 nan 0.000 0.445 292 G N -1.858 107.134 108.800 0.320 0.000 2.519 292 G HA2 0.540 4.499 3.960 -0.001 0.000 0.292 292 G HA3 0.540 4.499 3.960 -0.001 0.000 0.292 292 G C -2.010 173.068 174.900 0.296 0.000 1.507 292 G CA -0.116 45.205 45.100 0.367 0.000 0.806 292 G HN 0.252 nan 8.290 nan 0.000 0.523 293 A N -0.674 122.262 122.820 0.195 0.000 2.475 293 A HA 1.027 5.346 4.320 -0.001 0.000 0.301 293 A C -0.260 177.323 177.584 -0.003 0.000 1.059 293 A CA -0.022 52.054 52.037 0.065 0.000 0.710 293 A CB 1.807 20.820 19.000 0.022 0.000 1.288 293 A HN 2.403 nan 8.150 nan 0.000 0.408 294 A N 1.927 124.666 122.820 -0.136 0.000 2.319 294 A HA 0.714 5.034 4.320 -0.001 0.000 0.310 294 A C -1.072 176.255 177.584 -0.428 0.000 1.152 294 A CA -0.314 51.557 52.037 -0.277 0.000 0.783 294 A CB 0.520 19.315 19.000 -0.341 0.000 1.184 294 A HN 0.804 nan 8.150 nan 0.000 0.474 295 L N 2.390 123.351 121.223 -0.437 0.000 2.349 295 L HA 0.357 4.696 4.340 -0.001 0.000 0.278 295 L C 0.113 176.684 176.870 -0.498 0.000 0.996 295 L CA -0.500 54.029 54.840 -0.518 0.000 0.825 295 L CB 2.019 43.705 42.059 -0.622 0.000 1.243 295 L HN 0.883 nan 8.230 nan 0.000 0.412 296 D N 1.743 121.883 120.400 -0.434 0.000 2.354 296 D HA 0.078 4.718 4.640 -0.001 0.000 0.209 296 D C 0.004 176.161 176.300 -0.239 0.000 1.015 296 D CA 0.443 54.316 54.000 -0.211 0.000 0.867 296 D CB 0.713 41.451 40.800 -0.103 0.000 0.933 296 D HN 0.256 nan 8.370 nan 0.000 0.520 297 V N -1.777 117.846 119.914 -0.485 0.000 2.971 297 V HA 0.711 4.831 4.120 -0.001 0.000 0.309 297 V C -1.339 174.400 176.094 -0.591 0.000 1.130 297 V CA -0.961 61.126 62.300 -0.355 0.000 0.964 297 V CB 1.857 33.467 31.823 -0.356 0.000 1.029 297 V HN 0.004 nan 8.190 nan 0.000 0.427 298 H N 0.250 119.278 119.070 -0.071 0.000 2.961 298 H HA 0.540 5.096 4.556 -0.001 0.000 0.371 298 H C 0.455 175.813 175.328 0.049 0.000 1.190 298 H CA -0.362 55.667 56.048 -0.033 0.000 1.138 298 H CB 2.099 31.857 29.762 -0.007 0.000 1.816 298 H HN 0.751 nan 8.280 nan 0.000 0.551 299 E N 0.665 120.970 120.200 0.174 0.000 2.097 299 E HA -0.127 4.222 4.350 -0.001 0.000 0.196 299 E C 0.056 176.765 176.600 0.181 0.000 1.000 299 E CA 1.429 57.934 56.400 0.175 0.000 0.804 299 E CB 0.213 30.021 29.700 0.181 0.000 0.740 299 E HN 0.224 nan 8.360 nan 0.000 0.454 300 S N 0.111 115.927 115.700 0.193 0.000 2.640 300 S HA 0.191 4.660 4.470 -0.001 0.000 0.320 300 S C -1.227 173.474 174.600 0.168 0.000 1.097 300 S CA -0.635 57.659 58.200 0.157 0.000 1.092 300 S CB 0.677 63.949 63.200 0.120 0.000 0.988 300 S HN 0.046 nan 8.310 nan 0.000 0.470 301 E N 4.001 124.301 120.200 0.167 0.000 2.195 301 E HA 0.486 4.836 4.350 -0.001 0.000 0.271 301 E C -2.191 174.474 176.600 0.109 0.000 0.923 301 E CA -2.024 54.475 56.400 0.164 0.000 0.790 301 E CB 0.904 30.755 29.700 0.251 0.000 1.155 301 E HN 0.500 nan 8.360 nan 0.000 0.402 302 P HA 0.129 nan 4.420 nan 0.000 0.280 302 P C -0.937 176.365 177.300 0.003 0.000 1.244 302 P CA -0.390 62.746 63.100 0.061 0.000 0.784 302 P CB 0.450 32.166 31.700 0.027 0.000 0.913 303 F N 1.961 121.777 119.950 -0.224 0.000 2.459 303 F HA 0.375 4.902 4.527 -0.001 0.000 0.346 303 F C 0.369 175.980 175.800 -0.316 0.000 1.128 303 F CA 0.277 58.024 58.000 -0.422 0.000 1.268 303 F CB 0.924 39.349 39.000 -0.957 0.000 1.161 303 F HN 0.389 nan 8.300 nan 0.000 0.583 304 S N 4.838 119.681 115.700 -1.428 0.000 2.540 304 S HA 0.401 4.870 4.470 -0.001 0.000 0.275 304 S C 0.157 173.935 174.600 -1.370 0.000 1.123 304 S CA -0.693 56.825 58.200 -1.137 0.000 0.907 304 S CB 0.611 63.530 63.200 -0.468 0.000 1.081 304 S HN 0.612 nan 8.310 nan 0.000 0.476 305 F N 2.260 121.806 119.950 -0.673 0.000 2.558 305 F HA 0.180 4.706 4.527 -0.001 0.000 0.298 305 F C 2.428 178.131 175.800 -0.161 0.000 1.119 305 F CA 0.798 58.625 58.000 -0.288 0.000 1.451 305 F CB 0.082 39.050 39.000 -0.054 0.000 1.091 305 F HN 0.757 nan 8.300 nan 0.000 0.563 306 A N -0.877 121.926 122.820 -0.027 0.000 2.169 306 A HA 0.084 4.403 4.320 -0.001 0.000 0.212 306 A C 0.640 178.203 177.584 -0.035 0.000 1.153 306 A CA 0.425 52.455 52.037 -0.011 0.000 0.756 306 A CB -0.153 18.833 19.000 -0.022 0.000 0.813 306 A HN 0.343 nan 8.150 nan 0.000 0.471 307 Q N -1.912 117.832 119.800 -0.095 0.000 2.389 307 Q HA 0.534 4.873 4.340 -0.001 0.000 0.277 307 Q C -0.118 175.862 176.000 -0.033 0.000 1.082 307 Q CA -0.046 55.718 55.803 -0.066 0.000 0.810 307 Q CB 2.405 31.090 28.738 -0.089 0.000 1.374 307 Q HN 0.779 nan 8.270 nan 0.000 0.422 308 G N 1.538 110.351 108.800 0.021 0.000 2.566 308 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.599 308 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.599 308 G C -2.245 172.707 174.900 0.086 0.000 1.292 308 G CA -0.612 44.527 45.100 0.065 0.000 0.922 308 G HN 0.490 nan 8.290 nan 0.000 0.514 309 P HA 0.045 nan 4.420 nan 0.000 0.223 309 P C 1.699 179.060 177.300 0.102 0.000 1.151 309 P CA 0.968 64.120 63.100 0.087 0.000 0.787 309 P CB 0.042 31.788 31.700 0.077 0.000 0.788 310 L N -1.433 119.881 121.223 0.151 0.000 2.627 310 L HA 0.090 4.429 4.340 -0.001 0.000 0.232 310 L C 2.663 179.657 176.870 0.207 0.000 1.150 310 L CA 0.211 55.162 54.840 0.185 0.000 0.917 310 L CB -1.133 41.079 42.059 0.254 0.000 1.104 310 L HN -0.085 nan 8.230 nan 0.000 0.445 311 K N 0.749 121.240 120.400 0.152 0.000 2.013 311 K HA -0.292 4.027 4.320 -0.001 0.000 0.225 311 K C 1.316 178.000 176.600 0.140 0.000 1.056 311 K CA 2.480 58.845 56.287 0.131 0.000 0.971 311 K CB -1.673 30.873 32.500 0.077 0.000 0.731 311 K HN 0.553 nan 8.250 nan 0.000 0.450 312 D N -0.343 120.116 120.400 0.098 0.000 2.738 312 D HA 0.630 5.270 4.640 -0.001 0.000 0.246 312 D C 0.204 176.544 176.300 0.066 0.000 1.270 312 D CA 0.273 54.316 54.000 0.072 0.000 0.833 312 D CB -0.180 40.644 40.800 0.040 0.000 1.040 312 D HN 0.923 nan 8.370 nan 0.000 0.487 313 A N 1.878 124.760 122.820 0.103 0.000 2.320 313 A HA 0.679 4.998 4.320 -0.001 0.000 0.287 313 A C -2.064 175.560 177.584 0.067 0.000 1.181 313 A CA -1.037 51.050 52.037 0.084 0.000 0.831 313 A CB 0.689 19.756 19.000 0.112 0.000 1.102 313 A HN 0.358 nan 8.150 nan 0.000 0.513 314 P HA 0.256 nan 4.420 nan 0.000 0.278 314 P C -0.551 176.722 177.300 -0.044 0.000 1.266 314 P CA -0.480 62.594 63.100 -0.043 0.000 0.807 314 P CB 0.239 31.895 31.700 -0.074 0.000 1.094 315 N N -2.064 116.532 118.700 -0.172 0.000 2.714 315 N HA -0.210 4.530 4.740 -0.001 0.000 0.252 315 N C -0.518 175.119 175.510 0.213 0.000 1.014 315 N CA 0.335 53.258 53.050 -0.210 0.000 0.735 315 N CB -1.517 36.853 38.487 -0.194 0.000 0.924 315 N HN 0.311 nan 8.380 nan 0.000 0.540 316 L N 0.406 121.805 121.223 0.294 0.000 2.322 316 L HA 0.656 4.995 4.340 -0.001 0.000 0.281 316 L C -0.530 176.621 176.870 0.468 0.000 1.014 316 L CA -0.704 54.343 54.840 0.345 0.000 0.815 316 L CB 1.218 43.458 42.059 0.303 0.000 1.247 316 L HN 0.118 nan 8.230 nan 0.000 0.421 317 I N 4.257 125.010 120.570 0.306 0.000 2.412 317 I HA 0.464 4.634 4.170 -0.001 0.000 0.296 317 I C -0.902 175.288 176.117 0.122 0.000 0.987 317 I CA -0.432 60.987 61.300 0.199 0.000 1.180 317 I CB 1.549 39.540 38.000 -0.016 0.000 1.340 317 I HN 0.585 nan 8.210 nan 0.000 0.455 318 C N 3.324 122.758 119.300 0.224 0.000 2.698 318 C HA 0.692 5.152 4.460 -0.001 0.000 0.309 318 C C 0.163 175.244 174.990 0.151 0.000 1.186 318 C CA -0.525 58.525 59.018 0.053 0.000 1.474 318 C CB 1.831 29.447 27.740 -0.206 0.000 2.020 318 C HN 0.823 nan 8.230 nan 0.000 0.474 319 T N -0.536 114.087 114.554 0.115 0.000 2.924 319 T HA 0.679 5.029 4.350 -0.001 0.000 0.291 319 T C -2.879 171.921 174.700 0.166 0.000 1.045 319 T CA -1.705 60.495 62.100 0.167 0.000 1.015 319 T CB 1.937 70.927 68.868 0.204 0.000 1.103 319 T HN 0.480 nan 8.240 nan 0.000 0.496 320 P HA 0.238 nan 4.420 nan 0.000 0.208 320 P C -0.207 177.263 177.300 0.285 0.000 1.837 320 P CA 0.001 63.219 63.100 0.196 0.000 0.953 320 P CB -1.251 30.538 31.700 0.148 0.000 1.870 321 H N 0.312 119.483 119.070 0.168 0.000 2.827 321 H HA -0.145 4.411 4.556 -0.001 0.000 0.330 321 H C 0.235 175.733 175.328 0.283 0.000 1.236 321 H CA 0.832 56.991 56.048 0.185 0.000 1.165 321 H CB -1.471 28.375 29.762 0.141 0.000 1.532 321 H HN 0.355 nan 8.280 nan 0.000 0.434 322 T N -3.424 111.310 114.554 0.300 0.000 3.003 322 T HA 0.466 4.815 4.350 -0.001 0.000 0.261 322 T C 2.100 176.816 174.700 0.027 0.000 1.003 322 T CA 0.316 62.482 62.100 0.109 0.000 0.917 322 T CB 0.319 69.204 68.868 0.029 0.000 1.084 322 T HN 0.480 nan 8.240 nan 0.000 0.522 323 A N 2.596 125.513 122.820 0.161 0.000 1.971 323 A HA -0.126 4.193 4.320 -0.001 0.000 0.222 323 A C 2.160 179.825 177.584 0.135 0.000 1.182 323 A CA 1.869 53.981 52.037 0.125 0.000 0.649 323 A CB -1.420 17.666 19.000 0.143 0.000 0.818 323 A HN 0.911 nan 8.150 nan 0.000 0.458 324 W N -1.902 119.478 121.300 0.134 0.000 2.519 324 W HA 0.047 4.707 4.660 -0.001 0.000 0.266 324 W C 0.534 177.139 176.519 0.144 0.000 1.253 324 W CA 0.380 57.804 57.345 0.132 0.000 1.274 324 W CB -1.064 28.497 29.460 0.167 0.000 1.114 324 W HN 0.328 nan 8.180 nan 0.000 0.596 325 Y N 4.023 123.731 120.300 -0.987 0.000 2.377 325 Y HA 0.340 4.889 4.550 -0.001 0.000 0.330 325 Y C 0.318 175.936 175.900 -0.470 0.000 1.108 325 Y CA -0.032 57.366 58.100 -1.169 0.000 1.308 325 Y CB 0.767 38.469 38.460 -1.264 0.000 1.216 325 Y HN 0.019 nan 8.280 nan 0.000 0.518 326 S N 2.712 117.715 115.700 -1.162 0.000 2.570 326 S HA 0.244 4.713 4.470 -0.001 0.000 0.270 326 S C 0.475 174.421 174.600 -1.090 0.000 1.149 326 S CA -0.529 57.050 58.200 -1.034 0.000 0.837 326 S CB 1.512 64.449 63.200 -0.437 0.000 1.124 326 S HN 0.795 nan 8.310 nan 0.000 0.465 327 E N 0.771 120.561 120.200 -0.684 0.000 2.070 327 E HA -0.281 4.069 4.350 -0.001 0.000 0.197 327 E C 1.607 178.090 176.600 -0.195 0.000 1.004 327 E CA 2.286 58.492 56.400 -0.323 0.000 0.805 327 E CB -0.240 29.377 29.700 -0.140 0.000 0.744 327 E HN 0.712 nan 8.360 nan 0.000 0.451 328 Q N -0.133 119.562 119.800 -0.176 0.000 2.123 328 Q HA -0.001 4.339 4.340 -0.001 0.000 0.199 328 Q C 2.003 177.970 176.000 -0.056 0.000 0.966 328 Q CA 1.531 57.281 55.803 -0.089 0.000 0.845 328 Q CB -0.180 28.512 28.738 -0.077 0.000 0.907 328 Q HN 0.391 nan 8.270 nan 0.000 0.439 329 A N 0.007 122.774 122.820 -0.088 0.000 1.898 329 A HA -0.166 4.153 4.320 -0.001 0.000 0.216 329 A C 2.211 179.872 177.584 0.129 0.000 1.181 329 A CA 1.620 53.667 52.037 0.017 0.000 0.620 329 A CB -0.844 18.171 19.000 0.024 0.000 0.819 329 A HN 0.323 nan 8.150 nan 0.000 0.442 330 S N -0.827 114.942 115.700 0.115 0.000 2.383 330 S HA -0.122 4.348 4.470 -0.001 0.000 0.227 330 S C 1.915 176.647 174.600 0.220 0.000 1.026 330 S CA 1.458 59.857 58.200 0.332 0.000 0.981 330 S CB -0.421 63.019 63.200 0.400 0.000 0.818 330 S HN 0.432 nan 8.310 nan 0.000 0.472 331 L N 2.155 123.448 121.223 0.117 0.000 2.027 331 L HA 0.067 4.406 4.340 -0.001 0.000 0.206 331 L C 2.349 179.267 176.870 0.080 0.000 1.074 331 L CA 2.280 57.173 54.840 0.089 0.000 0.745 331 L CB -1.135 40.953 42.059 0.047 0.000 0.898 331 L HN 0.407 nan 8.230 nan 0.000 0.433 332 E N -0.524 119.716 120.200 0.067 0.000 2.097 332 E HA -0.289 4.060 4.350 -0.001 0.000 0.196 332 E C 2.173 178.810 176.600 0.062 0.000 1.000 332 E CA 2.192 58.623 56.400 0.053 0.000 0.804 332 E CB -0.176 29.549 29.700 0.042 0.000 0.740 332 E HN 0.714 nan 8.360 nan 0.000 0.454 333 M N -1.056 118.602 119.600 0.096 0.000 2.288 333 M HA 0.020 4.499 4.480 -0.001 0.000 0.266 333 M C 2.113 178.449 176.300 0.059 0.000 1.072 333 M CA 1.024 56.373 55.300 0.081 0.000 1.132 333 M CB -0.188 32.479 32.600 0.112 0.000 1.386 333 M HN -0.137 nan 8.290 nan 0.000 0.432 334 R N 1.207 121.764 120.500 0.094 0.000 2.073 334 R HA -0.057 4.282 4.340 -0.001 0.000 0.234 334 R C 2.154 178.476 176.300 0.038 0.000 1.134 334 R CA 2.020 58.163 56.100 0.072 0.000 0.952 334 R CB -0.433 29.941 30.300 0.122 0.000 0.850 334 R HN 0.578 nan 8.270 nan 0.000 0.433 335 E N 0.469 120.695 120.200 0.042 0.000 2.118 335 E HA -0.195 4.154 4.350 -0.001 0.000 0.195 335 E C 2.027 178.633 176.600 0.011 0.000 0.992 335 E CA 1.200 57.615 56.400 0.025 0.000 0.804 335 E CB -0.105 29.611 29.700 0.026 0.000 0.741 335 E HN 0.369 nan 8.360 nan 0.000 0.458 336 A N 1.406 124.232 122.820 0.010 0.000 1.930 336 A HA -0.066 4.253 4.320 -0.001 0.000 0.217 336 A C 2.367 179.940 177.584 -0.018 0.000 1.175 336 A CA 1.565 53.600 52.037 -0.003 0.000 0.627 336 A CB -0.475 18.526 19.000 0.002 0.000 0.815 336 A HN 0.288 nan 8.150 nan 0.000 0.443 337 A N -0.111 122.695 122.820 -0.024 0.000 1.898 337 A HA 0.217 4.537 4.320 -0.001 0.000 0.216 337 A C 2.494 180.054 177.584 -0.040 0.000 1.181 337 A CA 1.882 53.890 52.037 -0.049 0.000 0.620 337 A CB -1.001 17.951 19.000 -0.081 0.000 0.819 337 A HN 1.031 nan 8.150 nan 0.000 0.442 338 A N -0.761 122.046 122.820 -0.022 0.000 1.933 338 A HA -0.096 4.223 4.320 -0.001 0.000 0.218 338 A C 2.249 179.823 177.584 -0.016 0.000 1.175 338 A CA 2.294 54.323 52.037 -0.013 0.000 0.628 338 A CB -1.186 17.815 19.000 0.002 0.000 0.814 338 A HN 0.447 nan 8.150 nan 0.000 0.444 339 T N -0.761 113.784 114.554 -0.016 0.000 2.904 339 T HA -0.061 4.289 4.350 -0.001 0.000 0.267 339 T C 1.804 176.487 174.700 -0.028 0.000 1.059 339 T CA 1.467 63.556 62.100 -0.018 0.000 1.137 339 T CB -0.100 68.758 68.868 -0.015 0.000 0.879 339 T HN 0.638 nan 8.240 nan 0.000 0.467 340 E N 1.135 121.314 120.200 -0.036 0.000 2.047 340 E HA -0.063 4.286 4.350 -0.001 0.000 0.191 340 E C 2.051 178.622 176.600 -0.047 0.000 0.987 340 E CA 0.768 57.139 56.400 -0.047 0.000 0.799 340 E CB -0.353 29.312 29.700 -0.057 0.000 0.752 340 E HN 0.253 nan 8.360 nan 0.000 0.449 341 I N 0.789 121.333 120.570 -0.042 0.000 2.151 341 I HA -0.285 3.884 4.170 -0.001 0.000 0.243 341 I C 2.549 178.649 176.117 -0.028 0.000 1.080 341 I CA 1.458 62.737 61.300 -0.036 0.000 1.339 341 I CB -0.896 37.087 38.000 -0.028 0.000 1.039 341 I HN 0.235 nan 8.210 nan 0.000 0.409 342 R N 0.654 121.140 120.500 -0.024 0.000 2.103 342 R HA -0.188 4.152 4.340 -0.001 0.000 0.242 342 R C 2.477 178.762 176.300 -0.025 0.000 1.142 342 R CA 1.578 57.666 56.100 -0.019 0.000 0.960 342 R CB -0.067 30.224 30.300 -0.015 0.000 0.858 342 R HN 0.339 nan 8.270 nan 0.000 0.439 343 R N -0.590 119.890 120.500 -0.033 0.000 2.092 343 R HA -0.053 4.287 4.340 -0.001 0.000 0.231 343 R C 2.311 178.583 176.300 -0.046 0.000 1.119 343 R CA 1.190 57.266 56.100 -0.040 0.000 0.970 343 R CB -0.291 29.980 30.300 -0.049 0.000 0.864 343 R HN 0.225 nan 8.270 nan 0.000 0.440 344 A N 1.282 124.073 122.820 -0.048 0.000 1.940 344 A HA -0.151 4.169 4.320 -0.001 0.000 0.219 344 A C 2.127 179.692 177.584 -0.033 0.000 1.176 344 A CA 1.288 53.295 52.037 -0.050 0.000 0.631 344 A CB -0.432 18.539 19.000 -0.049 0.000 0.814 344 A HN 0.179 nan 8.150 nan 0.000 0.446 345 I N -0.649 119.907 120.570 -0.023 0.000 2.233 345 I HA -0.167 4.002 4.170 -0.001 0.000 0.243 345 I C 2.429 178.537 176.117 -0.014 0.000 1.093 345 I CA 1.710 63.002 61.300 -0.013 0.000 1.380 345 I CB -0.516 37.479 38.000 -0.007 0.000 1.067 345 I HN 0.253 nan 8.210 nan 0.000 0.413 346 T N 0.053 114.595 114.554 -0.019 0.000 2.985 346 T HA 0.081 4.430 4.350 -0.001 0.000 0.266 346 T C 0.928 175.613 174.700 -0.024 0.000 1.076 346 T CA 0.953 63.042 62.100 -0.018 0.000 1.135 346 T CB -0.320 68.537 68.868 -0.019 0.000 0.890 346 T HN 0.490 nan 8.240 nan 0.000 0.480 347 G N 0.744 109.524 108.800 -0.033 0.000 2.971 347 G HA2 0.617 4.577 3.960 -0.001 0.000 0.235 347 G HA3 0.617 4.577 3.960 -0.001 0.000 0.235 347 G C -0.912 173.959 174.900 -0.049 0.000 1.351 347 G CA -1.121 43.954 45.100 -0.042 0.000 1.039 347 G HN 0.210 nan 8.290 nan 0.000 0.563 348 R N -0.585 119.876 120.500 -0.065 0.000 2.368 348 R HA 0.474 4.813 4.340 -0.001 0.000 0.302 348 R C -0.756 175.468 176.300 -0.127 0.000 1.002 348 R CA -0.473 55.578 56.100 -0.082 0.000 0.929 348 R CB 1.836 32.086 30.300 -0.083 0.000 1.073 348 R HN 0.268 nan 8.270 nan 0.000 0.464 349 I N 4.456 124.939 120.570 -0.145 0.000 2.336 349 I HA 0.203 4.373 4.170 -0.001 0.000 0.292 349 I C -1.351 174.502 176.117 -0.440 0.000 0.991 349 I CA -1.887 59.269 61.300 -0.240 0.000 1.227 349 I CB 1.876 39.791 38.000 -0.142 0.000 1.366 349 I HN 0.482 nan 8.210 nan 0.000 0.466 350 P HA 0.168 nan 4.420 nan 0.000 0.267 350 P C 0.589 177.708 177.300 -0.301 0.000 1.289 350 P CA 0.211 62.999 63.100 -0.520 0.000 0.866 350 P CB 0.514 31.779 31.700 -0.724 0.000 1.309 351 E N 0.406 120.462 120.200 -0.240 0.000 2.110 351 E HA -0.089 4.261 4.350 -0.001 0.000 0.193 351 E C 1.902 178.426 176.600 -0.128 0.000 0.988 351 E CA 1.444 57.747 56.400 -0.162 0.000 0.804 351 E CB -0.761 28.861 29.700 -0.130 0.000 0.745 351 E HN 0.175 nan 8.360 nan 0.000 0.458 352 S N 0.255 115.882 115.700 -0.123 0.000 2.522 352 S HA 0.053 4.523 4.470 -0.001 0.000 0.227 352 S C 0.646 175.190 174.600 -0.093 0.000 0.986 352 S CA 0.154 58.298 58.200 -0.094 0.000 0.929 352 S CB -0.101 63.050 63.200 -0.082 0.000 0.769 352 S HN 0.114 nan 8.310 nan 0.000 0.529 353 L N 1.550 122.703 121.223 -0.117 0.000 2.397 353 L HA 0.323 4.662 4.340 -0.001 0.000 0.271 353 L C 1.671 178.484 176.870 -0.095 0.000 1.148 353 L CA -0.312 54.463 54.840 -0.109 0.000 0.825 353 L CB 0.585 42.562 42.059 -0.137 0.000 1.117 353 L HN 0.053 nan 8.230 nan 0.000 0.456 354 R N 1.749 122.202 120.500 -0.079 0.000 2.080 354 R HA 0.028 4.368 4.340 -0.001 0.000 0.222 354 R C 0.204 176.462 176.300 -0.069 0.000 1.107 354 R CA 1.057 57.117 56.100 -0.066 0.000 0.980 354 R CB 0.254 30.522 30.300 -0.052 0.000 0.879 354 R HN 0.687 nan 8.270 nan 0.000 0.439 355 N N -0.346 118.306 118.700 -0.079 0.000 2.723 355 N HA 0.132 4.872 4.740 -0.001 0.000 0.290 355 N C -1.769 173.671 175.510 -0.118 0.000 1.882 355 N CA -0.338 52.662 53.050 -0.084 0.000 0.851 355 N CB 1.414 39.862 38.487 -0.065 0.000 1.234 355 N HN 0.114 nan 8.380 nan 0.000 0.491 356 C N 1.604 120.826 119.300 -0.130 0.000 2.394 356 C HA 0.316 4.775 4.460 -0.001 0.000 0.362 356 C C 1.729 176.614 174.990 -0.175 0.000 1.268 356 C CA -0.483 58.439 59.018 -0.160 0.000 1.828 356 C CB -0.874 26.765 27.740 -0.169 0.000 2.442 356 C HN 0.527 nan 8.230 nan 0.000 0.549 357 V N 4.160 123.922 119.914 -0.252 0.000 3.514 357 V HA 0.311 4.430 4.120 -0.001 0.000 0.301 357 V C 0.643 176.602 176.094 -0.225 0.000 1.346 357 V CA 0.570 62.678 62.300 -0.320 0.000 1.156 357 V CB -0.891 30.488 31.823 -0.741 0.000 1.029 357 V HN 0.941 nan 8.190 nan 0.000 0.428 358 N N 0.022 118.641 118.700 -0.135 0.000 2.687 358 N HA 0.207 4.947 4.740 -0.001 0.000 0.275 358 N C -0.573 174.954 175.510 0.030 0.000 1.789 358 N CA -0.468 52.556 53.050 -0.044 0.000 0.806 358 N CB 0.625 39.100 38.487 -0.020 0.000 1.256 358 N HN 0.262 nan 8.380 nan 0.000 0.500 359 K N 1.415 121.820 120.400 0.009 0.000 2.449 359 K HA 0.049 4.368 4.320 -0.001 0.000 0.237 359 K C 0.468 177.118 176.600 0.082 0.000 1.265 359 K CA 0.002 56.323 56.287 0.058 0.000 1.193 359 K CB -0.101 32.403 32.500 0.006 0.000 1.515 359 K HN 0.518 nan 8.250 nan 0.000 0.259 360 E N 1.102 121.369 120.200 0.112 0.000 3.157 360 E HA 0.059 4.409 4.350 -0.001 0.000 0.203 360 E C -0.720 175.967 176.600 0.145 0.000 0.982 360 E CA -0.610 55.852 56.400 0.103 0.000 1.217 360 E CB -0.029 29.707 29.700 0.060 0.000 1.123 360 E HN 0.262 nan 8.360 nan 0.000 0.457 361 F N 1.389 121.368 119.950 0.048 0.000 2.375 361 F HA 0.438 4.965 4.527 -0.001 0.000 0.333 361 F C 0.214 176.142 175.800 0.213 0.000 1.104 361 F CA -0.409 57.646 58.000 0.093 0.000 1.149 361 F CB 0.392 39.420 39.000 0.046 0.000 1.190 361 F HN 0.152 nan 8.300 nan 0.000 0.533 362 F N 0.000 119.399 119.950 -0.919 0.000 2.286 362 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 362 F CA 0.000 57.657 58.000 -0.571 0.000 1.383 362 F CB 0.000 38.809 39.000 -0.318 0.000 1.145 362 F HN 0.000 nan 8.300 nan 0.000 0.574