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_B 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 0.000 176.303 176.300 0.005 0.000 0.893 33 R CA 0.000 56.103 56.100 0.004 0.000 0.921 33 R CB 0.000 30.303 30.300 0.005 0.000 0.687 34 P HA 0.103 nan 4.420 nan 0.000 0.271 34 P C -0.725 176.579 177.300 0.007 0.000 1.226 34 P CA -0.306 62.797 63.100 0.005 0.000 0.765 34 P CB 0.738 32.439 31.700 0.001 0.000 0.835 35 L N 5.006 126.235 121.223 0.011 0.000 2.289 35 L HA 0.397 4.736 4.340 -0.002 0.000 0.285 35 L C -0.801 176.078 176.870 0.014 0.000 1.049 35 L CA -0.334 54.514 54.840 0.013 0.000 0.804 35 L CB 1.346 43.415 42.059 0.017 0.000 1.195 35 L HN 0.109 nan 8.230 nan 0.000 0.428 36 V N 4.964 124.885 119.914 0.012 0.000 2.444 36 V HA 0.790 4.909 4.120 -0.002 0.000 0.294 36 V C -0.014 176.092 176.094 0.020 0.000 1.022 36 V CA -0.571 61.734 62.300 0.009 0.000 0.850 36 V CB 1.262 33.084 31.823 -0.001 0.000 0.992 36 V HN 0.919 nan 8.190 nan 0.000 0.426 37 A N 5.181 128.016 122.820 0.026 0.000 2.304 37 A HA 0.774 5.092 4.320 -0.002 0.000 0.323 37 A C -0.632 176.973 177.584 0.035 0.000 1.195 37 A CA -0.542 51.521 52.037 0.042 0.000 0.826 37 A CB 1.086 20.125 19.000 0.066 0.000 1.184 37 A HN 0.910 nan 8.150 nan 0.000 0.496 38 L N 4.995 126.257 121.223 0.065 0.000 2.268 38 L HA 0.255 4.594 4.340 -0.002 0.000 0.289 38 L C 0.383 177.305 176.870 0.086 0.000 1.064 38 L CA -0.487 54.384 54.840 0.052 0.000 0.824 38 L CB 0.374 42.494 42.059 0.103 0.000 1.202 38 L HN 0.912 nan 8.230 nan 0.000 0.433 39 L N 3.511 124.761 121.223 0.044 0.000 1.988 39 L HA -0.094 4.245 4.340 -0.002 0.000 0.207 39 L C 0.991 177.920 176.870 0.098 0.000 1.071 39 L CA 1.214 56.101 54.840 0.077 0.000 0.744 39 L CB -0.199 41.901 42.059 0.068 0.000 0.893 39 L HN 0.741 nan 8.230 nan 0.000 0.433 40 D N -0.578 119.880 120.400 0.097 0.000 3.035 40 D HA 0.298 4.937 4.640 -0.002 0.000 0.290 40 D C 0.113 176.522 176.300 0.182 0.000 1.360 40 D CA -0.085 53.986 54.000 0.118 0.000 0.862 40 D CB 0.458 41.303 40.800 0.075 0.000 1.078 40 D HN 0.152 nan 8.370 nan 0.000 0.487 41 G N -1.780 107.140 108.800 0.200 0.000 2.690 41 G HA2 0.525 4.483 3.960 -0.002 0.000 0.291 41 G HA3 0.525 4.483 3.960 -0.002 0.000 0.291 41 G C 0.335 175.305 174.900 0.116 0.000 1.403 41 G CA -0.460 44.750 45.100 0.182 0.000 0.864 41 G HN 0.272 nan 8.290 nan 0.000 0.480 42 R N -0.373 120.089 120.500 -0.063 0.000 2.102 42 R HA 0.328 4.666 4.340 -0.002 0.000 0.208 42 R C 0.874 176.809 176.300 -0.610 0.000 1.131 42 R CA 1.201 57.049 56.100 -0.421 0.000 1.054 42 R CB -0.958 29.165 30.300 -0.294 0.000 0.954 42 R HN 0.605 nan 8.270 nan 0.000 0.465 43 D N -0.397 119.845 120.400 -0.262 0.000 2.458 43 D HA 0.074 4.712 4.640 -0.002 0.000 0.243 43 D C -0.399 175.860 176.300 -0.069 0.000 1.146 43 D CA 0.196 54.100 54.000 -0.161 0.000 0.877 43 D CB 1.047 41.813 40.800 -0.056 0.000 1.176 43 D HN 0.337 nan 8.370 nan 0.000 0.461 44 C N 2.927 122.193 119.300 -0.056 0.000 3.596 44 C HA 0.092 4.550 4.460 -0.002 0.000 0.268 44 C C 1.936 176.948 174.990 0.037 0.000 1.912 44 C CA 0.406 59.442 59.018 0.030 0.000 1.721 44 C CB -0.946 26.844 27.740 0.082 0.000 3.328 44 C HN 0.808 nan 8.230 nan 0.000 0.500 45 T N -2.494 112.074 114.554 0.022 0.000 3.035 45 T HA -0.012 4.336 4.350 -0.002 0.000 0.259 45 T C 1.528 176.247 174.700 0.032 0.000 1.078 45 T CA 1.236 63.351 62.100 0.024 0.000 1.132 45 T CB -0.205 68.671 68.868 0.012 0.000 0.900 45 T HN 0.198 nan 8.240 nan 0.000 0.480 46 V N 1.656 121.595 119.914 0.042 0.000 2.488 46 V HA -0.004 4.115 4.120 -0.002 0.000 0.246 46 V C 2.531 178.646 176.094 0.035 0.000 1.046 46 V CA 1.597 63.922 62.300 0.042 0.000 1.053 46 V CB -0.569 31.287 31.823 0.055 0.000 0.679 46 V HN 0.423 nan 8.190 nan 0.000 0.458 47 E N -0.531 119.692 120.200 0.038 0.000 2.230 47 E HA -0.045 4.304 4.350 -0.002 0.000 0.192 47 E C 1.990 178.606 176.600 0.027 0.000 0.987 47 E CA 0.665 57.082 56.400 0.028 0.000 0.841 47 E CB -0.283 29.433 29.700 0.027 0.000 0.783 47 E HN 0.475 nan 8.360 nan 0.000 0.481 48 M N 0.442 120.063 119.600 0.035 0.000 2.067 48 M HA -0.077 4.402 4.480 -0.002 0.000 0.260 48 M C -0.957 175.357 176.300 0.025 0.000 1.069 48 M CA 1.798 57.118 55.300 0.035 0.000 1.117 48 M CB -0.548 32.078 32.600 0.043 0.000 1.334 48 M HN 0.020 nan 8.290 nan 0.000 0.407 49 P HA -0.083 nan 4.420 nan 0.000 0.219 49 P C 1.236 178.543 177.300 0.012 0.000 1.150 49 P CA 1.288 64.398 63.100 0.017 0.000 0.814 49 P CB -0.260 31.450 31.700 0.016 0.000 0.787 50 I N -1.566 119.011 120.570 0.012 0.000 2.493 50 I HA -0.146 4.023 4.170 -0.002 0.000 0.254 50 I C 1.678 177.796 176.117 0.003 0.000 1.160 50 I CA 1.359 62.662 61.300 0.006 0.000 1.445 50 I CB -0.288 37.715 38.000 0.004 0.000 1.086 50 I HN -0.043 nan 8.210 nan 0.000 0.433 51 L N -0.600 120.627 121.223 0.006 0.000 2.858 51 L HA 0.123 4.462 4.340 -0.002 0.000 0.251 51 L C 2.046 178.920 176.870 0.007 0.000 1.149 51 L CA -0.033 54.809 54.840 0.004 0.000 0.955 51 L CB -0.069 41.992 42.059 0.004 0.000 1.289 51 L HN 0.002 nan 8.230 nan 0.000 0.542 52 K N 1.498 121.904 120.400 0.010 0.000 2.052 52 K HA -0.266 4.052 4.320 -0.002 0.000 0.215 52 K C 1.671 178.276 176.600 0.008 0.000 1.053 52 K CA 2.459 58.753 56.287 0.012 0.000 0.934 52 K CB -0.025 32.482 32.500 0.012 0.000 0.717 52 K HN 0.467 nan 8.250 nan 0.000 0.450 53 D N -0.412 119.991 120.400 0.005 0.000 2.347 53 D HA -0.136 4.503 4.640 -0.002 0.000 0.215 53 D C 1.713 178.014 176.300 0.001 0.000 0.976 53 D CA 0.834 54.835 54.000 0.003 0.000 0.884 53 D CB 0.097 40.898 40.800 0.001 0.000 0.915 53 D HN 0.344 nan 8.370 nan 0.000 0.526 54 L N -0.480 120.743 121.223 -0.000 0.000 2.577 54 L HA 0.407 4.746 4.340 -0.002 0.000 0.225 54 L C 0.949 177.818 176.870 -0.001 0.000 1.053 54 L CA 0.140 54.978 54.840 -0.003 0.000 0.866 54 L CB 0.410 42.465 42.059 -0.007 0.000 1.132 54 L HN 0.003 nan 8.230 nan 0.000 0.486 55 A N -0.718 122.103 122.820 0.001 0.000 2.539 55 A HA 0.623 4.941 4.320 -0.002 0.000 0.296 55 A C -0.610 176.979 177.584 0.008 0.000 1.073 55 A CA -0.322 51.716 52.037 0.003 0.000 0.700 55 A CB 1.138 20.139 19.000 0.000 0.000 1.296 55 A HN -0.095 nan 8.150 nan 0.000 0.405 56 T N 1.389 115.948 114.554 0.009 0.000 2.814 56 T HA 0.429 4.777 4.350 -0.002 0.000 0.297 56 T C -0.069 174.642 174.700 0.017 0.000 0.956 56 T CA 0.250 62.358 62.100 0.012 0.000 1.123 56 T CB 0.253 69.126 68.868 0.008 0.000 0.902 56 T HN 0.476 nan 8.240 nan 0.000 0.528 57 V N 3.180 123.111 119.914 0.028 0.000 2.427 57 V HA 0.797 4.915 4.120 -0.002 0.000 0.286 57 V C 0.242 176.370 176.094 0.057 0.000 1.034 57 V CA -0.598 61.727 62.300 0.042 0.000 0.893 57 V CB 1.275 33.130 31.823 0.052 0.000 0.982 57 V HN 1.074 nan 8.190 nan 0.000 0.452 58 A N 4.594 127.448 122.820 0.057 0.000 2.566 58 A HA 0.991 5.309 4.320 -0.002 0.000 0.292 58 A C -1.129 176.518 177.584 0.104 0.000 1.112 58 A CA -0.574 51.486 52.037 0.038 0.000 0.707 58 A CB 1.813 20.779 19.000 -0.057 0.000 1.302 58 A HN 0.974 nan 8.150 nan 0.000 0.409 59 F N -1.290 118.674 119.950 0.023 0.000 2.561 59 F HA 0.655 5.181 4.527 -0.002 0.000 0.321 59 F C 0.250 176.067 175.800 0.028 0.000 1.065 59 F CA -0.876 57.141 58.000 0.028 0.000 0.934 59 F CB 1.229 40.250 39.000 0.036 0.000 1.215 59 F HN 0.362 nan 8.300 nan 0.000 0.471 60 C N 0.109 119.491 119.300 0.136 0.000 2.820 60 C HA 0.169 4.627 4.460 -0.002 0.000 0.323 60 C C 0.609 175.694 174.990 0.158 0.000 1.279 60 C CA 0.653 59.697 59.018 0.043 0.000 1.790 60 C CB -0.937 26.835 27.740 0.053 0.000 2.328 60 C HN 1.109 nan 8.230 nan 0.000 0.579 61 D N 1.040 121.611 120.400 0.286 0.000 2.751 61 D HA -0.158 4.480 4.640 -0.002 0.000 0.233 61 D C 0.075 176.444 176.300 0.115 0.000 1.149 61 D CA 0.862 54.988 54.000 0.210 0.000 0.682 61 D CB -0.806 40.142 40.800 0.246 0.000 1.068 61 D HN 0.604 nan 8.370 nan 0.000 0.429 62 A N 0.270 123.146 122.820 0.093 0.000 2.289 62 A HA 0.519 4.837 4.320 -0.002 0.000 0.298 62 A C 1.005 178.620 177.584 0.052 0.000 1.208 62 A CA -0.353 51.719 52.037 0.059 0.000 0.845 62 A CB 0.933 19.963 19.000 0.050 0.000 1.125 62 A HN 0.212 nan 8.150 nan 0.000 0.517 63 Q N 0.768 120.591 119.800 0.038 0.000 2.392 63 Q HA 0.133 4.472 4.340 -0.002 0.000 0.203 63 Q C 0.473 176.490 176.000 0.029 0.000 0.917 63 Q CA 0.938 56.758 55.803 0.028 0.000 0.939 63 Q CB 0.452 29.203 28.738 0.021 0.000 1.063 63 Q HN 0.868 nan 8.270 nan 0.000 0.516 64 S N -3.047 112.671 115.700 0.030 0.000 2.556 64 S HA 0.295 4.763 4.470 -0.002 0.000 0.271 64 S C 0.551 175.167 174.600 0.028 0.000 1.135 64 S CA -0.584 57.633 58.200 0.029 0.000 0.858 64 S CB 1.360 64.573 63.200 0.021 0.000 1.114 64 S HN -0.015 nan 8.310 nan 0.000 0.468 65 T N 1.835 116.408 114.554 0.032 0.000 2.778 65 T HA -0.160 4.189 4.350 -0.002 0.000 0.269 65 T C 1.604 176.293 174.700 -0.019 0.000 1.050 65 T CA 2.164 64.275 62.100 0.019 0.000 1.137 65 T CB -0.471 68.414 68.868 0.027 0.000 0.860 65 T HN 0.635 nan 8.240 nan 0.000 0.468 66 Q N 0.873 120.666 119.800 -0.013 0.000 2.226 66 Q HA -0.047 4.291 4.340 -0.002 0.000 0.204 66 Q C 2.014 178.000 176.000 -0.025 0.000 0.975 66 Q CA 1.204 56.993 55.803 -0.023 0.000 0.866 66 Q CB -0.159 28.572 28.738 -0.012 0.000 0.915 66 Q HN 0.639 nan 8.270 nan 0.000 0.440 67 E N -0.693 119.500 120.200 -0.012 0.000 2.481 67 E HA 0.050 4.398 4.350 -0.002 0.000 0.195 67 E C -0.319 176.271 176.600 -0.017 0.000 1.047 67 E CA -0.170 56.225 56.400 -0.008 0.000 0.867 67 E CB 0.241 29.946 29.700 0.008 0.000 0.858 67 E HN 0.330 nan 8.360 nan 0.000 0.513 68 I N 2.054 122.606 120.570 -0.030 0.000 2.452 68 I HA 0.034 4.203 4.170 -0.002 0.000 0.287 68 I C 1.058 177.132 176.117 -0.072 0.000 1.079 68 I CA -0.202 61.073 61.300 -0.042 0.000 1.387 68 I CB -0.040 37.928 38.000 -0.053 0.000 1.404 68 I HN 0.236 nan 8.210 nan 0.000 0.522 69 H N 4.402 123.435 119.070 -0.063 0.000 2.948 69 H HA 0.066 4.621 4.556 -0.002 0.000 0.351 69 H C 0.942 176.222 175.328 -0.081 0.000 1.079 69 H CA -0.099 55.908 56.048 -0.067 0.000 1.407 69 H CB 0.182 29.903 29.762 -0.068 0.000 1.373 69 H HN 0.779 nan 8.280 nan 0.000 0.605 70 E N 1.020 121.176 120.200 -0.074 0.000 2.160 70 E HA -0.156 4.193 4.350 -0.002 0.000 0.195 70 E C 2.183 178.741 176.600 -0.071 0.000 0.991 70 E CA 1.538 57.890 56.400 -0.079 0.000 0.810 70 E CB 0.116 29.779 29.700 -0.061 0.000 0.742 70 E HN 0.744 nan 8.360 nan 0.000 0.466 71 K N 0.613 120.980 120.400 -0.055 0.000 2.057 71 K HA -0.147 4.171 4.320 -0.002 0.000 0.207 71 K C 1.942 178.523 176.600 -0.031 0.000 1.049 71 K CA 1.328 57.590 56.287 -0.040 0.000 0.931 71 K CB 0.003 32.480 32.500 -0.039 0.000 0.714 71 K HN 0.029 nan 8.250 nan 0.000 0.440 72 V N 1.956 121.849 119.914 -0.036 0.000 2.343 72 V HA -0.251 3.867 4.120 -0.002 0.000 0.247 72 V C 2.345 178.441 176.094 0.003 0.000 1.051 72 V CA 1.528 63.829 62.300 0.002 0.000 1.036 72 V CB -0.413 31.418 31.823 0.013 0.000 0.654 72 V HN 0.307 nan 8.190 nan 0.000 0.451 73 L N 0.316 121.460 121.223 -0.132 0.000 2.042 73 L HA -0.185 4.153 4.340 -0.002 0.000 0.210 73 L C 2.464 179.284 176.870 -0.084 0.000 1.076 73 L CA 1.682 56.354 54.840 -0.281 0.000 0.749 73 L CB -0.774 41.082 42.059 -0.338 0.000 0.893 73 L HN 0.412 nan 8.230 nan 0.000 0.432 74 N N -0.326 118.346 118.700 -0.047 0.000 2.250 74 N HA -0.121 4.617 4.740 -0.002 0.000 0.181 74 N C 1.534 177.059 175.510 0.026 0.000 1.017 74 N CA 1.234 54.277 53.050 -0.010 0.000 0.866 74 N CB 0.108 38.583 38.487 -0.020 0.000 0.985 74 N HN 0.505 nan 8.380 nan 0.000 0.429 75 E N 0.114 120.333 120.200 0.032 0.000 2.453 75 E HA 0.243 4.591 4.350 -0.002 0.000 0.211 75 E C 0.076 176.711 176.600 0.057 0.000 0.897 75 E CA -0.284 56.138 56.400 0.038 0.000 1.063 75 E CB 0.646 30.356 29.700 0.018 0.000 1.080 75 E HN 0.135 nan 8.360 nan 0.000 0.512 76 A N 1.620 124.493 122.820 0.088 0.000 2.548 76 A HA 0.069 4.388 4.320 -0.002 0.000 0.247 76 A C 1.222 178.855 177.584 0.082 0.000 1.067 76 A CA 0.099 52.193 52.037 0.095 0.000 0.757 76 A CB 0.294 19.387 19.000 0.155 0.000 0.996 76 A HN 0.047 nan 8.150 nan 0.000 0.504 77 V N 2.983 122.921 119.914 0.039 0.000 2.992 77 V HA 0.227 4.346 4.120 -0.002 0.000 0.250 77 V C 1.363 177.450 176.094 -0.012 0.000 1.090 77 V CA 1.290 63.601 62.300 0.018 0.000 1.101 77 V CB -0.580 31.249 31.823 0.010 0.000 0.743 77 V HN 1.028 nan 8.190 nan 0.000 0.468 78 G N -0.694 108.095 108.800 -0.019 0.000 2.571 78 G HA2 0.740 4.699 3.960 -0.002 0.000 0.304 78 G HA3 0.740 4.699 3.960 -0.002 0.000 0.304 78 G C -1.337 173.530 174.900 -0.056 0.000 1.314 78 G CA 0.019 45.088 45.100 -0.051 0.000 0.975 78 G HN 0.399 nan 8.290 nan 0.000 0.485 79 A N 1.507 124.267 122.820 -0.100 0.000 2.414 79 A HA 0.861 5.180 4.320 -0.002 0.000 0.306 79 A C -0.456 177.060 177.584 -0.112 0.000 1.054 79 A CA -0.639 51.340 52.037 -0.097 0.000 0.724 79 A CB 1.480 20.388 19.000 -0.154 0.000 1.267 79 A HN 0.652 nan 8.150 nan 0.000 0.418 80 M N 2.832 122.368 119.600 -0.108 0.000 2.456 80 M HA 0.710 5.188 4.480 -0.002 0.000 0.324 80 M C -0.381 175.793 176.300 -0.209 0.000 1.124 80 M CA -0.235 54.965 55.300 -0.166 0.000 0.959 80 M CB 2.063 34.560 32.600 -0.172 0.000 1.692 80 M HN 0.869 nan 8.290 nan 0.000 0.444 81 M N 0.284 119.714 119.600 -0.285 0.000 2.569 81 M HA 0.587 5.065 4.480 -0.002 0.000 0.279 81 M C -2.000 174.055 176.300 -0.409 0.000 1.253 81 M CA -0.809 54.319 55.300 -0.287 0.000 0.867 81 M CB 2.015 34.545 32.600 -0.117 0.000 1.727 81 M HN 0.614 nan 8.290 nan 0.000 0.467 82 Y N 0.022 120.260 120.300 -0.103 0.000 2.684 82 Y HA 0.352 4.900 4.550 -0.002 0.000 0.373 82 Y C 1.990 177.801 175.900 -0.147 0.000 1.291 82 Y CA 0.135 58.131 58.100 -0.173 0.000 1.472 82 Y CB 0.181 38.479 38.460 -0.270 0.000 1.618 82 Y HN 0.787 nan 8.280 nan 0.000 0.674 83 H N -1.840 117.256 119.070 0.044 0.000 2.551 83 H HA 0.087 4.641 4.556 -0.003 0.000 0.271 83 H C 0.972 176.285 175.328 -0.024 0.000 0.984 83 H CA 1.049 57.076 56.048 -0.035 0.000 1.164 83 H CB -0.263 29.420 29.762 -0.131 0.000 1.437 83 H HN 0.654 nan 8.280 nan 0.000 0.550 84 T N -1.109 113.263 114.554 -0.303 0.000 3.129 84 T HA 0.233 4.582 4.350 -0.002 0.000 0.251 84 T C 0.695 175.385 174.700 -0.016 0.000 1.117 84 T CA -0.227 61.782 62.100 -0.152 0.000 1.034 84 T CB -0.012 68.707 68.868 -0.249 0.000 0.968 84 T HN 0.325 nan 8.240 nan 0.000 0.526 85 I N 0.596 121.170 120.570 0.006 0.000 2.892 85 I HA 0.542 4.710 4.170 -0.002 0.000 0.306 85 I C -1.227 174.916 176.117 0.044 0.000 1.078 85 I CA -0.763 60.556 61.300 0.032 0.000 1.032 85 I CB 2.441 40.464 38.000 0.038 0.000 1.229 85 I HN -0.043 nan 8.210 nan 0.000 0.435 86 T N 6.526 121.109 114.554 0.048 0.000 2.863 86 T HA 0.547 4.896 4.350 -0.002 0.000 0.285 86 T C -0.736 173.998 174.700 0.056 0.000 1.009 86 T CA -0.450 61.679 62.100 0.048 0.000 0.989 86 T CB 1.388 70.280 68.868 0.040 0.000 1.004 86 T HN 0.313 nan 8.240 nan 0.000 0.455 87 L N 3.780 125.036 121.223 0.054 0.000 2.324 87 L HA 0.413 4.751 4.340 -0.002 0.000 0.274 87 L C 1.059 177.961 176.870 0.053 0.000 1.012 87 L CA -0.860 54.021 54.840 0.069 0.000 0.859 87 L CB 1.277 43.373 42.059 0.061 0.000 1.224 87 L HN 0.777 nan 8.230 nan 0.000 0.429 88 T N -1.514 113.072 114.554 0.052 0.000 2.788 88 T HA 0.220 4.568 4.350 -0.002 0.000 0.280 88 T C 1.230 175.958 174.700 0.046 0.000 0.984 88 T CA -0.431 61.692 62.100 0.038 0.000 0.972 88 T CB 1.503 70.387 68.868 0.027 0.000 1.039 88 T HN 0.597 nan 8.240 nan 0.000 0.530 89 R N 0.047 120.567 120.500 0.033 0.000 2.096 89 R HA -0.163 4.176 4.340 -0.002 0.000 0.240 89 R C 2.378 178.704 176.300 0.044 0.000 1.139 89 R CA 1.822 57.942 56.100 0.034 0.000 0.952 89 R CB -0.371 29.942 30.300 0.021 0.000 0.854 89 R HN 0.789 nan 8.270 nan 0.000 0.436 90 E N 0.488 120.709 120.200 0.035 0.000 2.085 90 E HA -0.191 4.157 4.350 -0.002 0.000 0.194 90 E C 1.544 178.174 176.600 0.051 0.000 0.994 90 E CA 1.547 57.967 56.400 0.033 0.000 0.801 90 E CB -0.137 29.575 29.700 0.020 0.000 0.743 90 E HN 0.390 nan 8.360 nan 0.000 0.453 91 D N 0.470 120.911 120.400 0.069 0.000 2.084 91 D HA -0.157 4.481 4.640 -0.002 0.000 0.194 91 D C 2.259 178.687 176.300 0.214 0.000 0.990 91 D CA 0.758 54.822 54.000 0.108 0.000 0.826 91 D CB -0.445 40.428 40.800 0.122 0.000 0.971 91 D HN 0.204 nan 8.370 nan 0.000 0.453 92 L N 0.853 122.203 121.223 0.211 0.000 2.127 92 L HA -0.169 4.169 4.340 -0.002 0.000 0.211 92 L C 2.246 179.270 176.870 0.255 0.000 1.089 92 L CA 1.137 56.132 54.840 0.258 0.000 0.757 92 L CB -0.398 41.721 42.059 0.100 0.000 0.899 92 L HN 0.006 nan 8.230 nan 0.000 0.434 93 E N -0.045 120.241 120.200 0.143 0.000 2.268 93 E HA -0.215 4.133 4.350 -0.002 0.000 0.195 93 E C 1.971 178.620 176.600 0.081 0.000 0.995 93 E CA 0.755 57.213 56.400 0.096 0.000 0.836 93 E CB 0.057 29.787 29.700 0.049 0.000 0.763 93 E HN 0.353 nan 8.360 nan 0.000 0.491 94 K N -0.099 120.335 120.400 0.057 0.000 2.365 94 K HA -0.009 4.310 4.320 -0.002 0.000 0.199 94 K C -0.215 176.300 176.600 -0.142 0.000 1.045 94 K CA 0.324 56.566 56.287 -0.074 0.000 0.962 94 K CB 0.132 32.534 32.500 -0.163 0.000 0.759 94 K HN -0.022 nan 8.250 nan 0.000 0.469 95 F N 0.590 120.542 119.950 0.002 0.000 2.438 95 F HA 0.026 4.552 4.527 -0.002 0.000 0.360 95 F C 1.242 177.046 175.800 0.006 0.000 1.118 95 F CA -0.174 57.829 58.000 0.004 0.000 1.164 95 F CB 1.252 40.256 39.000 0.007 0.000 1.131 95 F HN -0.358 nan 8.300 nan 0.000 0.527 96 K N 1.476 121.954 120.400 0.131 0.000 2.426 96 K HA 0.302 4.620 4.320 -0.002 0.000 0.193 96 K C 1.298 177.955 176.600 0.094 0.000 1.028 96 K CA 0.759 57.098 56.287 0.085 0.000 1.047 96 K CB 0.563 33.085 32.500 0.036 0.000 0.821 96 K HN 0.762 nan 8.250 nan 0.000 0.513 97 A N -0.609 122.288 122.820 0.129 0.000 2.606 97 A HA 0.379 4.698 4.320 -0.002 0.000 0.230 97 A C 0.297 177.936 177.584 0.090 0.000 1.279 97 A CA -0.353 51.741 52.037 0.096 0.000 1.010 97 A CB 0.187 19.233 19.000 0.077 0.000 1.271 97 A HN 0.291 nan 8.150 nan 0.000 0.584 98 L N 1.152 122.441 121.223 0.109 0.000 2.499 98 L HA 0.231 4.570 4.340 -0.002 0.000 0.273 98 L C 1.221 178.097 176.870 0.011 0.000 1.195 98 L CA 0.563 55.412 54.840 0.015 0.000 0.882 98 L CB 0.390 42.361 42.059 -0.147 0.000 1.133 98 L HN 0.316 nan 8.230 nan 0.000 0.483 99 R N 3.165 123.662 120.500 -0.005 0.000 2.287 99 R HA 0.296 4.634 4.340 -0.002 0.000 0.197 99 R C -0.790 175.500 176.300 -0.017 0.000 0.900 99 R CA 0.334 56.445 56.100 0.019 0.000 1.052 99 R CB 0.949 31.257 30.300 0.014 0.000 1.117 99 R HN 0.476 nan 8.270 nan 0.000 0.568 100 V N 0.909 120.782 119.914 -0.069 0.000 2.851 100 V HA 0.502 4.620 4.120 -0.002 0.000 0.307 100 V C -1.559 174.456 176.094 -0.130 0.000 1.129 100 V CA -0.816 61.423 62.300 -0.101 0.000 0.932 100 V CB 2.339 34.096 31.823 -0.109 0.000 1.024 100 V HN 0.009 nan 8.190 nan 0.000 0.426 101 I N 6.100 126.586 120.570 -0.139 0.000 2.404 101 I HA 0.590 4.758 4.170 -0.002 0.000 0.293 101 I C -0.768 175.270 176.117 -0.133 0.000 0.992 101 I CA -1.020 60.189 61.300 -0.152 0.000 1.149 101 I CB 2.163 40.068 38.000 -0.158 0.000 1.315 101 I HN 0.469 nan 8.210 nan 0.000 0.446 102 V N 6.023 125.859 119.914 -0.130 0.000 2.378 102 V HA 0.425 4.544 4.120 -0.002 0.000 0.288 102 V C 0.143 176.158 176.094 -0.131 0.000 1.016 102 V CA -0.894 61.332 62.300 -0.123 0.000 0.840 102 V CB 1.371 33.125 31.823 -0.116 0.000 0.994 102 V HN 0.589 nan 8.190 nan 0.000 0.431 103 R N 4.261 124.700 120.500 -0.101 0.000 2.296 103 R HA 0.391 4.729 4.340 -0.002 0.000 0.323 103 R C -0.167 176.069 176.300 -0.106 0.000 1.067 103 R CA -0.249 55.797 56.100 -0.089 0.000 0.946 103 R CB 0.770 31.069 30.300 -0.002 0.000 0.991 103 R HN 0.674 nan 8.270 nan 0.000 0.448 104 I N 3.486 123.941 120.570 -0.190 0.000 2.349 104 I HA 0.189 4.358 4.170 -0.002 0.000 0.302 104 I C 1.027 177.109 176.117 -0.058 0.000 1.180 104 I CA 0.351 61.562 61.300 -0.148 0.000 1.405 104 I CB -0.087 37.744 38.000 -0.283 0.000 1.474 104 I HN 0.683 nan 8.210 nan 0.000 0.632 105 G N 3.342 112.122 108.800 -0.033 0.000 2.359 105 G HA2 -0.036 3.922 3.960 -0.002 0.000 0.314 105 G HA3 -0.036 3.922 3.960 -0.002 0.000 0.314 105 G C 0.192 175.103 174.900 0.019 0.000 1.364 105 G CA -0.068 45.015 45.100 -0.029 0.000 0.978 105 G HN 0.410 nan 8.290 nan 0.000 0.615 106 S N -1.084 114.636 115.700 0.033 0.000 2.470 106 S HA 0.418 4.886 4.470 -0.002 0.000 0.222 106 S C 1.456 176.114 174.600 0.098 0.000 1.024 106 S CA 1.260 59.502 58.200 0.070 0.000 0.931 106 S CB 0.023 63.253 63.200 0.049 0.000 0.791 106 S HN 2.010 nan 8.310 nan 0.000 0.513 107 G N 0.928 109.742 108.800 0.024 0.000 2.432 107 G HA2 0.430 4.389 3.960 -0.002 0.000 0.257 107 G HA3 0.430 4.389 3.960 -0.002 0.000 0.257 107 G C -0.253 174.655 174.900 0.014 0.000 1.238 107 G CA -0.544 44.510 45.100 -0.076 0.000 0.838 107 G HN 0.702 nan 8.290 nan 0.000 0.547 108 Y N -0.979 119.312 120.300 -0.016 0.000 2.777 108 Y HA 0.243 4.791 4.550 -0.003 0.000 0.248 108 Y C 1.184 177.075 175.900 -0.015 0.000 1.127 108 Y CA -0.490 57.598 58.100 -0.019 0.000 1.149 108 Y CB -0.198 38.243 38.460 -0.031 0.000 1.230 108 Y HN 0.515 nan 8.280 nan 0.000 0.586 109 D N 0.596 120.906 120.400 -0.151 0.000 2.218 109 D HA -0.216 4.423 4.640 -0.002 0.000 0.204 109 D C 0.753 177.051 176.300 -0.003 0.000 0.976 109 D CA 1.290 55.237 54.000 -0.089 0.000 0.853 109 D CB -0.226 40.511 40.800 -0.105 0.000 0.939 109 D HN 0.571 nan 8.370 nan 0.000 0.481 110 N N 0.974 119.691 118.700 0.028 0.000 2.449 110 N HA -0.026 4.713 4.740 -0.002 0.000 0.191 110 N C -0.144 175.394 175.510 0.047 0.000 1.161 110 N CA -0.031 53.044 53.050 0.042 0.000 0.863 110 N CB 0.424 38.946 38.487 0.059 0.000 0.980 110 N HN 0.077 nan 8.380 nan 0.000 0.458 111 V N 0.979 120.932 119.914 0.064 0.000 2.531 111 V HA 0.108 4.226 4.120 -0.002 0.000 0.301 111 V C -0.615 175.515 176.094 0.060 0.000 1.034 111 V CA -1.039 61.294 62.300 0.055 0.000 0.865 111 V CB 1.833 33.684 31.823 0.047 0.000 0.995 111 V HN -0.019 nan 8.190 nan 0.000 0.424 112 D N 4.239 124.663 120.400 0.039 0.000 2.489 112 D HA 0.083 4.722 4.640 -0.002 0.000 0.237 112 D C 1.421 177.743 176.300 0.037 0.000 1.212 112 D CA -0.096 53.925 54.000 0.035 0.000 1.058 112 D CB 0.331 41.145 40.800 0.025 0.000 1.098 112 D HN 0.619 nan 8.370 nan 0.000 0.509 113 I N 0.175 120.776 120.570 0.053 0.000 2.454 113 I HA -0.190 3.978 4.170 -0.002 0.000 0.254 113 I C 2.031 178.169 176.117 0.036 0.000 1.156 113 I CA 0.487 61.807 61.300 0.034 0.000 1.433 113 I CB -0.212 37.803 38.000 0.024 0.000 1.082 113 I HN 0.056 nan 8.210 nan 0.000 0.432 114 K N 1.495 121.918 120.400 0.040 0.000 2.062 114 K HA 0.142 4.460 4.320 -0.002 0.000 0.205 114 K C 2.343 178.963 176.600 0.033 0.000 1.051 114 K CA 1.180 57.490 56.287 0.038 0.000 0.941 114 K CB -0.707 31.814 32.500 0.034 0.000 0.719 114 K HN 0.648 nan 8.250 nan 0.000 0.440 115 A N 0.783 123.620 122.820 0.027 0.000 1.877 115 A HA 0.059 4.377 4.320 -0.002 0.000 0.216 115 A C 2.530 180.131 177.584 0.029 0.000 1.186 115 A CA 2.134 54.185 52.037 0.024 0.000 0.620 115 A CB -1.271 17.743 19.000 0.024 0.000 0.822 115 A HN 0.662 nan 8.150 nan 0.000 0.443 116 A N -0.405 122.435 122.820 0.033 0.000 1.873 116 A HA -0.003 4.316 4.320 -0.002 0.000 0.218 116 A C 2.491 180.122 177.584 0.078 0.000 1.193 116 A CA 2.320 54.380 52.037 0.040 0.000 0.629 116 A CB -1.597 17.416 19.000 0.022 0.000 0.826 116 A HN 0.851 nan 8.150 nan 0.000 0.447 117 G N -0.851 108.007 108.800 0.096 0.000 2.440 117 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.218 117 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.218 117 G C 1.423 176.337 174.900 0.024 0.000 1.154 117 G CA 1.064 46.249 45.100 0.143 0.000 0.767 117 G HN 0.678 nan 8.290 nan 0.000 0.552 118 E N -0.201 120.003 120.200 0.007 0.000 2.204 118 E HA 0.067 4.416 4.350 -0.002 0.000 0.194 118 E C 2.085 178.650 176.600 -0.059 0.000 0.989 118 E CA 0.207 56.585 56.400 -0.037 0.000 0.824 118 E CB -0.091 29.596 29.700 -0.022 0.000 0.756 118 E HN 0.370 nan 8.360 nan 0.000 0.477 119 L N -0.178 121.035 121.223 -0.017 0.000 2.612 119 L HA 0.162 4.501 4.340 -0.002 0.000 0.230 119 L C 0.979 177.862 176.870 0.023 0.000 1.140 119 L CA 0.182 55.019 54.840 -0.006 0.000 0.896 119 L CB -0.055 42.019 42.059 0.025 0.000 1.065 119 L HN 0.252 nan 8.230 nan 0.000 0.447 120 G N 1.306 110.110 108.800 0.007 0.000 2.182 120 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.248 120 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.248 120 G C 0.011 175.063 174.900 0.254 0.000 1.042 120 G CA -0.193 44.948 45.100 0.069 0.000 0.775 120 G HN 0.330 nan 8.290 nan 0.000 0.501 121 I N 0.867 121.592 120.570 0.257 0.000 2.382 121 I HA 0.570 4.739 4.170 -0.002 0.000 0.286 121 I C 0.751 177.011 176.117 0.240 0.000 1.002 121 I CA -0.769 60.660 61.300 0.214 0.000 1.135 121 I CB 1.713 39.744 38.000 0.052 0.000 1.288 121 I HN 0.283 nan 8.210 nan 0.000 0.448 122 A N 6.715 129.598 122.820 0.104 0.000 2.401 122 A HA 0.570 4.889 4.320 -0.002 0.000 0.259 122 A C -0.267 177.251 177.584 -0.111 0.000 1.103 122 A CA -0.186 51.781 52.037 -0.117 0.000 0.789 122 A CB 0.573 19.353 19.000 -0.367 0.000 1.035 122 A HN 0.492 nan 8.150 nan 0.000 0.491 123 V N 2.341 122.179 119.914 -0.127 0.000 2.448 123 V HA 0.406 4.525 4.120 -0.002 0.000 0.295 123 V C -0.182 175.790 176.094 -0.203 0.000 1.025 123 V CA -0.451 61.758 62.300 -0.151 0.000 0.859 123 V CB 1.091 32.831 31.823 -0.139 0.000 0.988 123 V HN 1.073 nan 8.190 nan 0.000 0.431 124 C N 4.657 123.849 119.300 -0.181 0.000 2.667 124 C HA 0.767 5.226 4.460 -0.002 0.000 0.323 124 C C -0.006 174.896 174.990 -0.146 0.000 1.214 124 C CA -0.894 58.018 59.018 -0.177 0.000 1.721 124 C CB 1.773 29.427 27.740 -0.144 0.000 2.275 124 C HN 1.001 nan 8.230 nan 0.000 0.491 125 N N 0.061 118.689 118.700 -0.120 0.000 2.701 125 N HA 0.560 5.299 4.740 -0.002 0.000 0.290 125 N C -1.643 173.848 175.510 -0.032 0.000 1.338 125 N CA -0.713 52.312 53.050 -0.042 0.000 0.799 125 N CB 0.673 39.193 38.487 0.055 0.000 1.491 125 N HN 0.400 nan 8.380 nan 0.000 0.540 126 I N 1.179 121.746 120.570 -0.005 0.000 2.428 126 I HA 0.288 4.456 4.170 -0.002 0.000 0.279 126 I C -1.810 174.318 176.117 0.019 0.000 1.040 126 I CA -1.971 59.328 61.300 -0.001 0.000 1.171 126 I CB 0.885 38.886 38.000 0.002 0.000 1.312 126 I HN 0.481 nan 8.210 nan 0.000 0.470 127 P HA 0.025 nan 4.420 nan 0.000 0.240 127 P C 0.652 177.964 177.300 0.020 0.000 1.190 127 P CA 0.638 63.754 63.100 0.027 0.000 0.781 127 P CB 0.596 32.306 31.700 0.017 0.000 0.931 128 S N -2.642 113.068 115.700 0.017 0.000 3.082 128 S HA 0.517 4.986 4.470 -0.002 0.000 0.253 128 S C 1.373 175.986 174.600 0.023 0.000 0.961 128 S CA 0.090 58.298 58.200 0.012 0.000 1.129 128 S CB -0.357 62.841 63.200 -0.004 0.000 1.083 128 S HN 0.040 nan 8.310 nan 0.000 0.605 129 A N 1.091 123.936 122.820 0.042 0.000 2.072 129 A HA 0.757 5.075 4.320 -0.002 0.000 0.216 129 A C 1.642 179.271 177.584 0.075 0.000 1.156 129 A CA 0.774 52.844 52.037 0.055 0.000 0.701 129 A CB -0.290 18.752 19.000 0.071 0.000 0.816 129 A HN 1.236 nan 8.150 nan 0.000 0.458 130 A N -0.907 121.970 122.820 0.096 0.000 2.610 130 A HA 0.540 4.858 4.320 -0.002 0.000 0.290 130 A C 1.126 178.766 177.584 0.093 0.000 1.001 130 A CA 0.193 52.306 52.037 0.126 0.000 1.004 130 A CB -0.090 19.065 19.000 0.259 0.000 1.220 130 A HN 0.090 nan 8.150 nan 0.000 0.507 131 V N 0.145 120.088 119.914 0.048 0.000 2.237 131 V HA -0.241 3.878 4.120 -0.002 0.000 0.245 131 V C 2.410 178.513 176.094 0.014 0.000 1.046 131 V CA 2.575 64.888 62.300 0.022 0.000 1.007 131 V CB -0.492 31.325 31.823 -0.012 0.000 0.638 131 V HN 0.704 nan 8.190 nan 0.000 0.445 132 E N -0.431 119.771 120.200 0.004 0.000 2.107 132 E HA -0.221 4.127 4.350 -0.002 0.000 0.191 132 E C 2.218 178.817 176.600 -0.001 0.000 0.982 132 E CA 1.078 57.474 56.400 -0.007 0.000 0.809 132 E CB -0.095 29.596 29.700 -0.015 0.000 0.756 132 E HN 0.602 nan 8.360 nan 0.000 0.459 133 E N 0.068 120.271 120.200 0.005 0.000 2.097 133 E HA -0.182 4.167 4.350 -0.002 0.000 0.196 133 E C 2.064 178.677 176.600 0.022 0.000 1.000 133 E CA 1.880 58.279 56.400 -0.002 0.000 0.804 133 E CB -0.205 29.494 29.700 -0.002 0.000 0.740 133 E HN 0.131 nan 8.360 nan 0.000 0.454 134 T N -0.034 114.554 114.554 0.057 0.000 2.812 134 T HA -0.058 4.291 4.350 -0.002 0.000 0.264 134 T C 1.903 176.644 174.700 0.068 0.000 1.042 134 T CA 1.114 63.262 62.100 0.080 0.000 1.140 134 T CB -0.299 68.633 68.868 0.107 0.000 0.870 134 T HN 0.278 nan 8.240 nan 0.000 0.445 135 A N 2.103 124.948 122.820 0.041 0.000 1.902 135 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 135 A C 2.087 179.683 177.584 0.019 0.000 1.181 135 A CA 1.680 53.731 52.037 0.024 0.000 0.623 135 A CB -0.668 18.319 19.000 -0.022 0.000 0.818 135 A HN 0.328 nan 8.150 nan 0.000 0.443 136 D N -0.091 120.313 120.400 0.007 0.000 2.104 136 D HA -0.098 4.541 4.640 -0.002 0.000 0.194 136 D C 2.257 178.540 176.300 -0.029 0.000 0.994 136 D CA 1.679 55.674 54.000 -0.008 0.000 0.830 136 D CB -0.516 40.273 40.800 -0.018 0.000 0.959 136 D HN 0.343 nan 8.370 nan 0.000 0.452 137 S N -0.291 115.395 115.700 -0.023 0.000 2.382 137 S HA -0.120 4.349 4.470 -0.002 0.000 0.228 137 S C 2.063 176.669 174.600 0.011 0.000 1.027 137 S CA 1.360 59.530 58.200 -0.050 0.000 0.991 137 S CB -0.293 62.903 63.200 -0.006 0.000 0.823 137 S HN 0.316 nan 8.310 nan 0.000 0.469 138 T N 2.750 117.355 114.554 0.086 0.000 2.674 138 T HA -0.007 4.341 4.350 -0.002 0.000 0.265 138 T C 1.750 176.479 174.700 0.049 0.000 1.039 138 T CA 0.977 63.155 62.100 0.130 0.000 1.150 138 T CB -0.287 68.682 68.868 0.169 0.000 0.864 138 T HN 0.231 nan 8.240 nan 0.000 0.427 139 I N 1.191 121.754 120.570 -0.012 0.000 2.208 139 I HA -0.185 3.984 4.170 -0.002 0.000 0.245 139 I C 2.919 178.966 176.117 -0.117 0.000 1.097 139 I CA 0.840 62.089 61.300 -0.086 0.000 1.363 139 I CB -1.448 36.509 38.000 -0.071 0.000 1.051 139 I HN 0.409 nan 8.210 nan 0.000 0.413 140 C N 1.006 120.234 119.300 -0.120 0.000 2.413 140 C HA -0.233 4.226 4.460 -0.002 0.000 0.276 140 C C 2.941 177.796 174.990 -0.225 0.000 1.236 140 C CA 1.044 59.950 59.018 -0.187 0.000 1.735 140 C CB -1.184 26.409 27.740 -0.245 0.000 2.031 140 C HN 0.467 nan 8.230 nan 0.000 0.474 141 H N 0.167 119.160 119.070 -0.129 0.000 2.319 141 H HA -0.080 4.475 4.556 -0.002 0.000 0.299 141 H C 2.268 177.490 175.328 -0.176 0.000 1.092 141 H CA 2.200 58.152 56.048 -0.160 0.000 1.302 141 H CB -0.582 29.097 29.762 -0.139 0.000 1.373 141 H HN 0.520 nan 8.280 nan 0.000 0.497 142 I N 0.624 121.189 120.570 -0.008 0.000 2.163 142 I HA -0.290 3.878 4.170 -0.002 0.000 0.243 142 I C 2.539 178.652 176.117 -0.006 0.000 1.085 142 I CA 1.073 62.359 61.300 -0.023 0.000 1.347 142 I CB -0.259 37.694 38.000 -0.078 0.000 1.044 142 I HN 0.123 nan 8.210 nan 0.000 0.408 143 L N 0.161 121.330 121.223 -0.091 0.000 2.141 143 L HA -0.189 4.149 4.340 -0.002 0.000 0.209 143 L C 2.284 179.103 176.870 -0.085 0.000 1.094 143 L CA 0.979 55.766 54.840 -0.088 0.000 0.763 143 L CB -0.719 41.250 42.059 -0.150 0.000 0.908 143 L HN 0.350 nan 8.230 nan 0.000 0.437 144 N N 0.295 118.897 118.700 -0.163 0.000 2.166 144 N HA -0.156 4.582 4.740 -0.002 0.000 0.186 144 N C 1.946 177.241 175.510 -0.359 0.000 1.019 144 N CA 1.275 54.171 53.050 -0.256 0.000 0.856 144 N CB -0.135 38.159 38.487 -0.321 0.000 0.993 144 N HN 0.333 nan 8.380 nan 0.000 0.426 145 L N -0.553 120.434 121.223 -0.393 0.000 2.027 145 L HA -0.159 4.180 4.340 -0.002 0.000 0.206 145 L C 2.084 178.690 176.870 -0.439 0.000 1.074 145 L CA 1.132 55.604 54.840 -0.613 0.000 0.745 145 L CB -0.537 40.863 42.059 -1.098 0.000 0.898 145 L HN 0.120 nan 8.230 nan 0.000 0.433 146 Y N -0.078 120.043 120.300 -0.298 0.000 2.314 146 Y HA -0.085 4.463 4.550 -0.003 0.000 0.293 146 Y C 2.432 178.347 175.900 0.026 0.000 1.129 146 Y CA 1.059 59.139 58.100 -0.034 0.000 1.201 146 Y CB 0.102 38.567 38.460 0.008 0.000 0.999 146 Y HN 0.041 nan 8.280 nan 0.000 0.541 147 R N -0.421 120.147 120.500 0.113 0.000 2.404 147 R HA 0.226 4.564 4.340 -0.002 0.000 0.237 147 R C 0.237 176.580 176.300 0.071 0.000 0.907 147 R CA 0.117 56.271 56.100 0.091 0.000 1.063 147 R CB 0.352 30.690 30.300 0.064 0.000 1.134 147 R HN 0.275 nan 8.270 nan 0.000 0.529 148 R N 0.314 120.835 120.500 0.035 0.000 3.770 148 R HA -0.201 4.137 4.340 -0.002 0.000 0.305 148 R C 0.507 176.837 176.300 0.049 0.000 1.184 148 R CA 0.816 56.973 56.100 0.095 0.000 0.823 148 R CB -2.406 28.073 30.300 0.297 0.000 1.285 148 R HN 0.424 nan 8.270 nan 0.000 0.499 149 N N 0.375 119.055 118.700 -0.033 0.000 2.069 149 N HA -0.156 4.582 4.740 -0.002 0.000 0.191 149 N C 1.201 176.708 175.510 -0.004 0.000 1.031 149 N CA 2.125 55.168 53.050 -0.013 0.000 0.852 149 N CB -0.060 38.397 38.487 -0.051 0.000 1.018 149 N HN 0.308 nan 8.380 nan 0.000 0.423 150 T N 0.276 114.755 114.554 -0.125 0.000 2.777 150 T HA -0.098 4.251 4.350 -0.002 0.000 0.266 150 T C 1.405 176.167 174.700 0.104 0.000 1.040 150 T CA 0.741 62.791 62.100 -0.084 0.000 1.141 150 T CB -0.166 68.558 68.868 -0.241 0.000 0.868 150 T HN 0.387 nan 8.240 nan 0.000 0.444 151 W N 1.236 122.586 121.300 0.083 0.000 2.402 151 W HA 0.185 4.843 4.660 -0.002 0.000 0.286 151 W C 1.940 178.496 176.519 0.062 0.000 1.221 151 W CA 0.045 57.429 57.345 0.065 0.000 1.257 151 W CB -1.192 28.293 29.460 0.041 0.000 1.120 151 W HN 0.307 nan 8.180 nan 0.000 0.551 152 L N -1.146 120.242 121.223 0.275 0.000 2.072 152 L HA -0.238 4.101 4.340 -0.002 0.000 0.205 152 L C 2.464 179.430 176.870 0.161 0.000 1.079 152 L CA 1.338 56.286 54.840 0.180 0.000 0.752 152 L CB -1.190 40.956 42.059 0.145 0.000 0.906 152 L HN -0.124 nan 8.230 nan 0.000 0.436 153 Y N 0.718 121.058 120.300 0.066 0.000 2.128 153 Y HA -0.355 4.193 4.550 -0.003 0.000 0.284 153 Y C 2.775 178.709 175.900 0.056 0.000 1.154 153 Y CA 2.027 60.155 58.100 0.046 0.000 1.149 153 Y CB -0.237 38.238 38.460 0.025 0.000 0.976 153 Y HN 0.176 nan 8.280 nan 0.000 0.505 154 Q N -0.119 119.735 119.800 0.090 0.000 2.084 154 Q HA -0.201 4.138 4.340 -0.002 0.000 0.202 154 Q C 2.386 178.362 176.000 -0.041 0.000 0.978 154 Q CA 1.535 57.344 55.803 0.009 0.000 0.844 154 Q CB -0.378 28.458 28.738 0.163 0.000 0.898 154 Q HN 0.617 nan 8.270 nan 0.000 0.426 155 A N 0.643 123.474 122.820 0.018 0.000 1.940 155 A HA -0.164 4.154 4.320 -0.002 0.000 0.219 155 A C 2.014 179.572 177.584 -0.044 0.000 1.176 155 A CA 1.139 53.174 52.037 -0.003 0.000 0.631 155 A CB -0.600 18.418 19.000 0.030 0.000 0.814 155 A HN 0.432 nan 8.150 nan 0.000 0.446 156 L N -1.402 119.777 121.223 -0.074 0.000 2.072 156 L HA -0.118 4.221 4.340 -0.002 0.000 0.205 156 L C 2.859 179.638 176.870 -0.151 0.000 1.079 156 L CA 0.877 55.658 54.840 -0.098 0.000 0.752 156 L CB -0.480 41.526 42.059 -0.088 0.000 0.906 156 L HN 0.306 nan 8.230 nan 0.000 0.436 157 R N 0.451 120.795 120.500 -0.259 0.000 2.105 157 R HA -0.186 4.153 4.340 -0.002 0.000 0.239 157 R C 1.945 178.172 176.300 -0.122 0.000 1.135 157 R CA 1.321 57.281 56.100 -0.234 0.000 0.967 157 R CB -0.339 29.774 30.300 -0.312 0.000 0.861 157 R HN 0.463 nan 8.270 nan 0.000 0.442 158 E N -0.902 119.241 120.200 -0.096 0.000 2.409 158 E HA -0.053 4.295 4.350 -0.002 0.000 0.198 158 E C 0.674 177.245 176.600 -0.048 0.000 1.024 158 E CA 0.597 56.961 56.400 -0.059 0.000 0.861 158 E CB 0.132 29.804 29.700 -0.047 0.000 0.788 158 E HN 0.583 nan 8.360 nan 0.000 0.521 159 G N 1.065 109.833 108.800 -0.053 0.000 2.131 159 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.201 159 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.201 159 G C 0.186 175.069 174.900 -0.029 0.000 1.000 159 G CA 0.094 45.170 45.100 -0.039 0.000 0.680 159 G HN 0.180 nan 8.290 nan 0.000 0.514 160 T N 0.673 115.210 114.554 -0.029 0.000 2.888 160 T HA 0.355 4.704 4.350 -0.002 0.000 0.301 160 T C 0.714 175.406 174.700 -0.013 0.000 1.001 160 T CA 0.152 62.241 62.100 -0.018 0.000 1.147 160 T CB 1.082 69.941 68.868 -0.014 0.000 0.931 160 T HN 0.436 nan 8.240 nan 0.000 0.541 161 R N 3.147 123.641 120.500 -0.009 0.000 2.204 161 R HA 0.389 4.727 4.340 -0.002 0.000 0.341 161 R C -1.098 175.202 176.300 -0.001 0.000 1.035 161 R CA -0.378 55.718 56.100 -0.005 0.000 0.887 161 R CB 0.285 30.581 30.300 -0.005 0.000 1.114 161 R HN 0.418 nan 8.270 nan 0.000 0.473 162 V N 5.629 125.545 119.914 0.003 0.000 2.240 162 V HA 0.084 4.203 4.120 -0.002 0.000 0.265 162 V C 0.870 176.969 176.094 0.008 0.000 1.073 162 V CA -0.332 61.973 62.300 0.007 0.000 0.857 162 V CB 0.880 32.711 31.823 0.013 0.000 1.114 162 V HN 0.823 nan 8.190 nan 0.000 0.469 163 Q N 2.425 122.228 119.800 0.006 0.000 2.159 163 Q HA 0.059 4.398 4.340 -0.002 0.000 0.194 163 Q C 1.316 177.320 176.000 0.007 0.000 0.968 163 Q CA 1.068 56.874 55.803 0.006 0.000 0.837 163 Q CB 0.668 29.408 28.738 0.003 0.000 0.920 163 Q HN 0.765 nan 8.270 nan 0.000 0.485 164 S N -0.819 114.885 115.700 0.006 0.000 2.672 164 S HA 0.237 4.706 4.470 -0.002 0.000 0.276 164 S C 1.239 175.845 174.600 0.009 0.000 1.207 164 S CA -0.562 57.642 58.200 0.006 0.000 1.002 164 S CB 1.451 64.654 63.200 0.005 0.000 0.998 164 S HN 0.072 nan 8.310 nan 0.000 0.542 165 V N 1.593 121.512 119.914 0.009 0.000 2.515 165 V HA -0.119 3.999 4.120 -0.002 0.000 0.250 165 V C 2.458 178.559 176.094 0.011 0.000 1.058 165 V CA 2.148 64.454 62.300 0.011 0.000 1.064 165 V CB -1.262 30.567 31.823 0.010 0.000 0.675 165 V HN 0.878 nan 8.190 nan 0.000 0.461 166 E N -0.093 120.112 120.200 0.009 0.000 2.077 166 E HA -0.236 4.113 4.350 -0.002 0.000 0.193 166 E C 2.270 178.875 176.600 0.008 0.000 0.989 166 E CA 1.216 57.621 56.400 0.008 0.000 0.800 166 E CB -0.273 29.430 29.700 0.005 0.000 0.746 166 E HN 0.636 nan 8.360 nan 0.000 0.452 167 Q N -0.120 119.684 119.800 0.008 0.000 2.226 167 Q HA -0.093 4.245 4.340 -0.002 0.000 0.204 167 Q C 2.116 178.123 176.000 0.013 0.000 0.975 167 Q CA 0.851 56.659 55.803 0.008 0.000 0.866 167 Q CB -0.072 28.669 28.738 0.006 0.000 0.915 167 Q HN 0.357 nan 8.270 nan 0.000 0.440 168 I N 0.175 120.754 120.570 0.016 0.000 2.202 168 I HA -0.276 3.893 4.170 -0.002 0.000 0.242 168 I C 2.235 178.368 176.117 0.027 0.000 1.091 168 I CA 1.153 62.467 61.300 0.023 0.000 1.368 168 I CB -0.148 37.866 38.000 0.023 0.000 1.058 168 I HN 0.113 nan 8.210 nan 0.000 0.410 169 R N 0.344 120.857 120.500 0.022 0.000 2.096 169 R HA -0.222 4.116 4.340 -0.002 0.000 0.235 169 R C 2.197 178.510 176.300 0.021 0.000 1.127 169 R CA 1.518 57.632 56.100 0.023 0.000 0.968 169 R CB -0.249 30.062 30.300 0.018 0.000 0.861 169 R HN 0.293 nan 8.270 nan 0.000 0.440 170 E N 0.463 120.672 120.200 0.015 0.000 2.028 170 E HA -0.139 4.210 4.350 -0.002 0.000 0.191 170 E C 1.825 178.432 176.600 0.012 0.000 0.988 170 E CA 1.119 57.525 56.400 0.009 0.000 0.799 170 E CB -0.224 29.478 29.700 0.003 0.000 0.755 170 E HN 0.082 nan 8.360 nan 0.000 0.447 171 V N 0.031 119.956 119.914 0.019 0.000 2.515 171 V HA -0.057 4.061 4.120 -0.002 0.000 0.250 171 V C 1.752 177.875 176.094 0.047 0.000 1.058 171 V CA 1.926 64.242 62.300 0.026 0.000 1.064 171 V CB -0.276 31.565 31.823 0.029 0.000 0.675 171 V HN 0.423 nan 8.190 nan 0.000 0.461 172 A N -0.718 122.134 122.820 0.054 0.000 2.370 172 A HA 0.308 4.626 4.320 -0.002 0.000 0.238 172 A C 1.221 178.849 177.584 0.073 0.000 1.289 172 A CA 0.564 52.647 52.037 0.077 0.000 0.885 172 A CB -0.363 18.680 19.000 0.072 0.000 0.961 172 A HN 0.448 nan 8.150 nan 0.000 0.499 173 S N -0.431 115.299 115.700 0.050 0.000 2.546 173 S HA 0.384 4.852 4.470 -0.002 0.000 0.290 173 S C 1.514 176.147 174.600 0.055 0.000 1.290 173 S CA 1.207 59.430 58.200 0.039 0.000 1.069 173 S CB 0.156 63.364 63.200 0.014 0.000 0.846 173 S HN 1.759 nan 8.310 nan 0.000 0.495 174 G N 2.736 111.571 108.800 0.058 0.000 2.213 174 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.236 174 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.236 174 G C 0.260 175.233 174.900 0.122 0.000 0.991 174 G CA 0.040 45.188 45.100 0.080 0.000 0.629 174 G HN 1.452 nan 8.290 nan 0.000 0.517 175 A N 0.306 123.198 122.820 0.121 0.000 2.524 175 A HA 0.757 5.075 4.320 -0.002 0.000 0.250 175 A C 0.717 178.378 177.584 0.128 0.000 1.078 175 A CA 1.466 53.584 52.037 0.134 0.000 0.761 175 A CB 0.351 19.421 19.000 0.115 0.000 1.012 175 A HN 2.142 nan 8.150 nan 0.000 0.500 176 A N 2.796 125.721 122.820 0.175 0.000 2.401 176 A HA 0.711 5.030 4.320 -0.002 0.000 0.310 176 A C 0.182 177.902 177.584 0.227 0.000 1.075 176 A CA -0.816 51.337 52.037 0.193 0.000 0.746 176 A CB 0.773 19.894 19.000 0.201 0.000 1.277 176 A HN 1.000 nan 8.150 nan 0.000 0.425 177 R N 2.071 122.662 120.500 0.152 0.000 2.347 177 R HA 0.384 4.722 4.340 -0.002 0.000 0.304 177 R C -0.087 176.257 176.300 0.073 0.000 1.072 177 R CA -0.199 55.954 56.100 0.089 0.000 0.980 177 R CB 0.142 30.471 30.300 0.049 0.000 0.986 177 R HN 0.742 nan 8.270 nan 0.000 0.448 178 I N 2.800 123.330 120.570 -0.067 0.000 2.333 178 I HA -0.078 4.091 4.170 -0.002 0.000 0.246 178 I C 1.189 177.105 176.117 -0.334 0.000 1.106 178 I CA 0.368 61.450 61.300 -0.364 0.000 1.411 178 I CB -0.091 37.515 38.000 -0.656 0.000 1.082 178 I HN 0.593 nan 8.210 nan 0.000 0.420 179 R N 1.146 121.527 120.500 -0.197 0.000 2.486 179 R HA 0.080 4.418 4.340 -0.002 0.000 0.303 179 R C 0.891 177.147 176.300 -0.074 0.000 0.958 179 R CA 1.266 57.285 56.100 -0.134 0.000 1.077 179 R CB 0.070 30.328 30.300 -0.071 0.000 0.921 179 R HN 0.493 nan 8.270 nan 0.000 0.406 180 G N 2.780 111.550 108.800 -0.050 0.000 2.279 180 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.223 180 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.223 180 G C -0.225 174.698 174.900 0.039 0.000 1.015 180 G CA -0.108 44.993 45.100 0.002 0.000 0.621 180 G HN 0.609 nan 8.290 nan 0.000 0.506 181 E N 1.433 121.656 120.200 0.040 0.000 2.398 181 E HA 0.385 4.733 4.350 -0.002 0.000 0.263 181 E C -0.183 176.574 176.600 0.261 0.000 1.046 181 E CA 0.537 57.034 56.400 0.162 0.000 0.908 181 E CB 0.746 30.591 29.700 0.243 0.000 0.963 181 E HN 0.218 nan 8.360 nan 0.000 0.431 182 T N 2.664 117.361 114.554 0.238 0.000 2.767 182 T HA 0.317 4.666 4.350 -0.002 0.000 0.284 182 T C -0.321 174.499 174.700 0.199 0.000 0.973 182 T CA -0.593 61.626 62.100 0.199 0.000 0.996 182 T CB 0.495 69.421 68.868 0.096 0.000 0.927 182 T HN 0.150 nan 8.240 nan 0.000 0.456 183 L N 3.865 125.155 121.223 0.112 0.000 2.272 183 L HA 0.739 5.077 4.340 -0.002 0.000 0.289 183 L C 0.210 177.074 176.870 -0.011 0.000 1.032 183 L CA -0.126 54.669 54.840 -0.075 0.000 0.810 183 L CB 0.744 42.512 42.059 -0.484 0.000 1.205 183 L HN 0.700 nan 8.230 nan 0.000 0.422 184 G N 6.344 115.160 108.800 0.026 0.000 2.370 184 G HA2 0.556 4.514 3.960 -0.002 0.000 0.317 184 G HA3 0.556 4.514 3.960 -0.002 0.000 0.317 184 G C -1.105 173.855 174.900 0.101 0.000 1.162 184 G CA -0.550 44.586 45.100 0.059 0.000 0.922 184 G HN 0.585 nan 8.290 nan 0.000 0.454 185 L N 2.993 124.307 121.223 0.152 0.000 2.272 185 L HA 0.444 4.782 4.340 -0.002 0.000 0.289 185 L C -0.046 176.994 176.870 0.283 0.000 1.032 185 L CA -0.627 54.354 54.840 0.235 0.000 0.810 185 L CB 1.784 43.996 42.059 0.255 0.000 1.205 185 L HN 0.355 nan 8.230 nan 0.000 0.422 186 I N 3.626 124.360 120.570 0.272 0.000 2.287 186 I HA 0.475 4.644 4.170 -0.002 0.000 0.290 186 I C 0.566 176.834 176.117 0.251 0.000 1.069 186 I CA -0.164 61.307 61.300 0.284 0.000 1.237 186 I CB 0.905 39.048 38.000 0.240 0.000 1.418 186 I HN 0.808 nan 8.210 nan 0.000 0.481 187 G N 5.311 114.255 108.800 0.239 0.000 3.421 187 G HA2 -0.204 3.754 3.960 -0.002 0.000 0.686 187 G HA3 -0.204 3.754 3.960 -0.002 0.000 0.686 187 G C -0.952 174.065 174.900 0.195 0.000 1.056 187 G CA -0.859 44.348 45.100 0.178 0.000 0.891 187 G HN 0.459 nan 8.290 nan 0.000 0.514 188 F N 3.998 123.861 119.950 -0.145 0.000 2.597 188 F HA 0.577 5.102 4.527 -0.003 0.000 0.336 188 F C 1.017 176.649 175.800 -0.279 0.000 1.432 188 F CA 0.023 57.801 58.000 -0.371 0.000 1.120 188 F CB 0.269 38.667 39.000 -1.003 0.000 1.253 188 F HN 0.744 nan 8.300 nan 0.000 0.546 189 G N 1.082 109.738 108.800 -0.239 0.000 3.182 189 G HA2 0.176 4.134 3.960 -0.002 0.000 0.167 189 G HA3 0.176 4.134 3.960 -0.002 0.000 0.167 189 G C 1.143 175.863 174.900 -0.300 0.000 1.537 189 G CA -0.363 44.605 45.100 -0.220 0.000 1.046 189 G HN 0.261 nan 8.290 nan 0.000 0.580 190 R N -0.564 119.827 120.500 -0.183 0.000 2.066 190 R HA -0.039 4.300 4.340 -0.002 0.000 0.232 190 R C 2.969 179.158 176.300 -0.186 0.000 1.131 190 R CA 2.066 58.065 56.100 -0.168 0.000 0.955 190 R CB -0.609 29.639 30.300 -0.087 0.000 0.851 190 R HN 0.585 nan 8.270 nan 0.000 0.432 191 T N -2.412 112.061 114.554 -0.135 0.000 2.896 191 T HA 0.012 4.361 4.350 -0.002 0.000 0.263 191 T C 2.114 176.597 174.700 -0.361 0.000 1.050 191 T CA 0.942 62.968 62.100 -0.123 0.000 1.140 191 T CB -0.446 68.473 68.868 0.086 0.000 0.877 191 T HN 0.302 nan 8.240 nan 0.000 0.457 192 G N 1.182 109.726 108.800 -0.427 0.000 2.421 192 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.216 192 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.216 192 G C 1.642 176.212 174.900 -0.551 0.000 1.171 192 G CA 0.747 45.517 45.100 -0.549 0.000 0.775 192 G HN 0.551 nan 8.290 nan 0.000 0.543 193 Q N 0.095 119.411 119.800 -0.807 0.000 2.096 193 Q HA -0.022 4.317 4.340 -0.002 0.000 0.204 193 Q C 2.986 178.771 176.000 -0.358 0.000 0.982 193 Q CA 1.389 56.703 55.803 -0.814 0.000 0.850 193 Q CB -0.274 28.014 28.738 -0.751 0.000 0.901 193 Q HN 0.484 nan 8.270 nan 0.000 0.422 194 A N -0.038 122.611 122.820 -0.284 0.000 1.972 194 A HA -0.132 4.187 4.320 -0.002 0.000 0.219 194 A C 2.249 179.758 177.584 -0.125 0.000 1.169 194 A CA 1.276 53.215 52.037 -0.163 0.000 0.635 194 A CB -0.490 18.435 19.000 -0.125 0.000 0.810 194 A HN 0.228 nan 8.150 nan 0.000 0.446 195 V N -0.257 119.547 119.914 -0.185 0.000 2.379 195 V HA -0.190 3.928 4.120 -0.002 0.000 0.245 195 V C 3.037 179.100 176.094 -0.051 0.000 1.044 195 V CA 1.685 63.907 62.300 -0.131 0.000 1.036 195 V CB -1.241 30.444 31.823 -0.230 0.000 0.664 195 V HN 0.596 nan 8.190 nan 0.000 0.453 196 A N -0.137 122.672 122.820 -0.020 0.000 1.908 196 A HA -0.197 4.121 4.320 -0.002 0.000 0.218 196 A C 2.409 180.042 177.584 0.082 0.000 1.181 196 A CA 2.179 54.272 52.037 0.094 0.000 0.627 196 A CB -0.791 18.367 19.000 0.264 0.000 0.818 196 A HN 0.327 nan 8.150 nan 0.000 0.445 197 V N -0.484 119.451 119.914 0.035 0.000 2.490 197 V HA -0.245 3.873 4.120 -0.002 0.000 0.250 197 V C 2.648 178.781 176.094 0.065 0.000 1.061 197 V CA 2.347 64.670 62.300 0.037 0.000 1.064 197 V CB -0.700 31.119 31.823 -0.005 0.000 0.670 197 V HN 0.558 nan 8.190 nan 0.000 0.461 198 R N -0.553 119.998 120.500 0.084 0.000 2.140 198 R HA 0.147 4.485 4.340 -0.002 0.000 0.213 198 R C 2.330 178.821 176.300 0.317 0.000 1.059 198 R CA 1.051 57.250 56.100 0.164 0.000 1.000 198 R CB -0.401 29.987 30.300 0.147 0.000 0.910 198 R HN 0.485 nan 8.270 nan 0.000 0.455 199 A N 1.327 124.298 122.820 0.253 0.000 1.969 199 A HA -0.145 4.173 4.320 -0.002 0.000 0.218 199 A C 1.769 179.635 177.584 0.469 0.000 1.169 199 A CA 1.174 53.448 52.037 0.395 0.000 0.635 199 A CB -0.189 18.876 19.000 0.108 0.000 0.810 199 A HN 0.147 nan 8.150 nan 0.000 0.445 200 K N -0.251 120.305 120.400 0.259 0.000 2.074 200 K HA -0.178 4.140 4.320 -0.002 0.000 0.209 200 K C 2.122 178.799 176.600 0.129 0.000 1.048 200 K CA 1.413 57.808 56.287 0.180 0.000 0.926 200 K CB -0.318 32.247 32.500 0.109 0.000 0.713 200 K HN 0.458 nan 8.250 nan 0.000 0.444 201 A N 0.054 122.906 122.820 0.054 0.000 2.121 201 A HA -0.070 4.249 4.320 -0.002 0.000 0.218 201 A C 1.587 179.036 177.584 -0.225 0.000 1.154 201 A CA 0.940 52.902 52.037 -0.124 0.000 0.679 201 A CB -0.499 18.355 19.000 -0.244 0.000 0.795 201 A HN 0.232 nan 8.150 nan 0.000 0.458 202 F N -0.781 119.172 119.950 0.004 0.000 2.710 202 F HA 0.295 4.821 4.527 -0.002 0.000 0.298 202 F C 1.904 177.591 175.800 -0.188 0.000 1.137 202 F CA 0.826 58.768 58.000 -0.096 0.000 1.444 202 F CB 0.019 38.949 39.000 -0.117 0.000 1.111 202 F HN 0.353 nan 8.300 nan 0.000 0.580 203 G N -0.203 108.625 108.800 0.047 0.000 2.141 203 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.231 203 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.231 203 G C 0.167 175.058 174.900 -0.015 0.000 0.984 203 G CA -0.705 44.387 45.100 -0.014 0.000 0.660 203 G HN 0.226 nan 8.290 nan 0.000 0.525 204 F N 1.505 121.492 119.950 0.061 0.000 2.471 204 F HA 0.489 5.015 4.527 -0.003 0.000 0.353 204 F C 1.272 177.095 175.800 0.037 0.000 1.113 204 F CA 0.595 58.611 58.000 0.027 0.000 1.262 204 F CB 1.406 40.415 39.000 0.016 0.000 1.146 204 F HN 0.095 nan 8.300 nan 0.000 0.578 205 S N 3.373 119.227 115.700 0.257 0.000 2.430 205 S HA 0.475 4.943 4.470 -0.002 0.000 0.289 205 S C -0.757 173.928 174.600 0.141 0.000 1.143 205 S CA -0.742 57.551 58.200 0.155 0.000 1.067 205 S CB 0.299 63.560 63.200 0.102 0.000 0.964 205 S HN 0.364 nan 8.310 nan 0.000 0.485 206 V N 6.716 126.693 119.914 0.106 0.000 2.439 206 V HA 0.579 4.698 4.120 -0.002 0.000 0.282 206 V C -0.282 175.828 176.094 0.028 0.000 1.039 206 V CA -0.543 61.799 62.300 0.070 0.000 0.913 206 V CB 1.147 33.025 31.823 0.092 0.000 0.983 206 V HN 0.833 nan 8.190 nan 0.000 0.460 207 I N 5.463 126.038 120.570 0.009 0.000 2.730 207 I HA 0.695 4.864 4.170 -0.002 0.000 0.298 207 I C -0.721 175.380 176.117 -0.026 0.000 1.089 207 I CA -0.330 60.933 61.300 -0.061 0.000 1.041 207 I CB 2.037 40.011 38.000 -0.044 0.000 1.235 207 I HN 0.639 nan 8.210 nan 0.000 0.423 208 F N 5.318 125.135 119.950 -0.221 0.000 2.626 208 F HA 0.708 5.233 4.527 -0.003 0.000 0.311 208 F C -2.031 173.718 175.800 -0.084 0.000 1.088 208 F CA -1.228 56.655 58.000 -0.195 0.000 0.949 208 F CB 1.323 40.033 39.000 -0.484 0.000 1.322 208 F HN 0.394 nan 8.300 nan 0.000 0.461 209 Y N 2.201 122.586 120.300 0.141 0.000 2.346 209 Y HA 0.604 5.152 4.550 -0.003 0.000 0.332 209 Y C -1.884 174.177 175.900 0.269 0.000 0.985 209 Y CA -1.019 57.120 58.100 0.065 0.000 1.112 209 Y CB 1.402 39.873 38.460 0.019 0.000 1.170 209 Y HN 0.834 nan 8.280 nan 0.000 0.447 210 D N 8.816 129.086 120.400 -0.217 0.000 2.318 210 D HA 0.228 4.867 4.640 -0.002 0.000 0.233 210 D C -2.527 173.635 176.300 -0.230 0.000 1.348 210 D CA -1.424 52.479 54.000 -0.162 0.000 0.983 210 D CB 2.286 43.188 40.800 0.169 0.000 1.416 210 D HN 0.406 nan 8.370 nan 0.000 0.558 211 P HA 0.015 nan 4.420 nan 0.000 0.245 211 P C 0.478 177.575 177.300 -0.338 0.000 1.212 211 P CA 0.306 63.179 63.100 -0.378 0.000 0.774 211 P CB 0.081 31.481 31.700 -0.500 0.000 0.999 212 Y N -0.869 119.409 120.300 -0.038 0.000 2.458 212 Y HA 0.237 4.786 4.550 -0.003 0.000 0.254 212 Y C 1.638 177.557 175.900 0.033 0.000 1.120 212 Y CA -0.419 57.687 58.100 0.009 0.000 1.282 212 Y CB -0.193 38.275 38.460 0.012 0.000 1.109 212 Y HN -0.198 nan 8.280 nan 0.000 0.526 213 L N 1.352 122.685 121.223 0.182 0.000 2.461 213 L HA 0.227 4.565 4.340 -0.002 0.000 0.272 213 L C 0.805 177.757 176.870 0.137 0.000 1.197 213 L CA -0.031 54.901 54.840 0.152 0.000 0.836 213 L CB 0.358 42.521 42.059 0.173 0.000 1.105 213 L HN 0.288 nan 8.230 nan 0.000 0.477 214 Q N 2.127 121.998 119.800 0.118 0.000 2.368 214 Q HA 0.125 4.464 4.340 -0.002 0.000 0.237 214 Q C -0.325 175.752 176.000 0.129 0.000 0.987 214 Q CA -0.598 55.269 55.803 0.106 0.000 0.896 214 Q CB 0.198 28.985 28.738 0.082 0.000 1.241 214 Q HN 0.608 nan 8.270 nan 0.000 0.485 215 D N 0.192 120.665 120.400 0.122 0.000 2.458 215 D HA 0.392 5.031 4.640 -0.002 0.000 0.243 215 D C 1.056 177.429 176.300 0.122 0.000 1.146 215 D CA 1.863 55.944 54.000 0.136 0.000 0.877 215 D CB 1.094 41.961 40.800 0.112 0.000 1.176 215 D HN 1.002 nan 8.370 nan 0.000 0.461 216 G N 0.661 109.545 108.800 0.140 0.000 2.545 216 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.195 216 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.195 216 G C 1.385 176.370 174.900 0.141 0.000 1.009 216 G CA 0.150 45.322 45.100 0.121 0.000 0.703 216 G HN 0.435 nan 8.290 nan 0.000 0.479 217 I N 3.244 123.921 120.570 0.179 0.000 2.264 217 I HA -0.110 4.059 4.170 -0.002 0.000 0.248 217 I C 2.985 179.264 176.117 0.270 0.000 1.111 217 I CA 2.388 63.810 61.300 0.204 0.000 1.382 217 I CB -1.117 37.015 38.000 0.220 0.000 1.060 217 I HN 0.693 nan 8.210 nan 0.000 0.418 218 E N 1.658 122.048 120.200 0.317 0.000 2.097 218 E HA -0.309 4.040 4.350 -0.002 0.000 0.196 218 E C 2.153 178.851 176.600 0.162 0.000 1.000 218 E CA 1.591 58.155 56.400 0.272 0.000 0.804 218 E CB -0.614 29.167 29.700 0.135 0.000 0.740 218 E HN 0.516 nan 8.360 nan 0.000 0.454 219 R N 0.900 121.479 120.500 0.131 0.000 2.073 219 R HA 0.126 4.464 4.340 -0.002 0.000 0.229 219 R C 2.685 179.039 176.300 0.090 0.000 1.120 219 R CA 1.166 57.322 56.100 0.093 0.000 0.967 219 R CB -1.101 29.246 30.300 0.079 0.000 0.862 219 R HN 0.198 nan 8.270 nan 0.000 0.436 220 S N 1.694 117.454 115.700 0.099 0.000 2.353 220 S HA -0.029 4.440 4.470 -0.002 0.000 0.222 220 S C 1.844 176.498 174.600 0.089 0.000 1.035 220 S CA 1.093 59.343 58.200 0.083 0.000 1.025 220 S CB -0.171 63.076 63.200 0.079 0.000 0.902 220 S HN 0.225 nan 8.310 nan 0.000 0.440 221 L N 0.854 122.154 121.223 0.129 0.000 2.612 221 L HA 0.215 4.554 4.340 -0.002 0.000 0.230 221 L C 1.407 178.355 176.870 0.129 0.000 1.140 221 L CA 0.356 55.278 54.840 0.137 0.000 0.896 221 L CB -1.268 40.917 42.059 0.209 0.000 1.065 221 L HN 0.515 nan 8.230 nan 0.000 0.447 222 G N 1.922 110.787 108.800 0.109 0.000 2.323 222 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.292 222 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.292 222 G C 0.105 175.058 174.900 0.088 0.000 1.040 222 G CA 0.524 45.675 45.100 0.084 0.000 0.942 222 G HN 0.354 nan 8.290 nan 0.000 0.506 223 V N -3.994 115.981 119.914 0.101 0.000 3.074 223 V HA 0.840 4.959 4.120 -0.002 0.000 0.314 223 V C 0.132 176.227 176.094 0.002 0.000 1.117 223 V CA -1.242 61.100 62.300 0.070 0.000 1.014 223 V CB 2.030 33.912 31.823 0.098 0.000 1.057 223 V HN 0.422 nan 8.190 nan 0.000 0.438 224 Q N 1.304 121.063 119.800 -0.067 0.000 2.235 224 Q HA 0.496 4.835 4.340 -0.002 0.000 0.250 224 Q C -0.598 175.146 176.000 -0.428 0.000 0.909 224 Q CA -0.673 55.034 55.803 -0.159 0.000 0.910 224 Q CB 1.471 30.149 28.738 -0.100 0.000 1.223 224 Q HN 0.810 nan 8.270 nan 0.000 0.432 225 R N 2.259 122.432 120.500 -0.546 0.000 2.494 225 R HA 0.485 4.823 4.340 -0.002 0.000 0.305 225 R C -0.969 174.900 176.300 -0.718 0.000 0.959 225 R CA -0.535 54.953 56.100 -1.019 0.000 0.864 225 R CB 1.331 30.974 30.300 -1.096 0.000 1.159 225 R HN 0.502 nan 8.270 nan 0.000 0.446 226 V N 1.856 121.375 119.914 -0.658 0.000 2.850 226 V HA 0.496 4.614 4.120 -0.002 0.000 0.315 226 V C -0.691 175.138 176.094 -0.443 0.000 1.064 226 V CA -0.437 61.643 62.300 -0.367 0.000 0.979 226 V CB 1.623 33.359 31.823 -0.145 0.000 1.039 226 V HN 0.901 nan 8.190 nan 0.000 0.452 227 Y N 0.881 121.204 120.300 0.038 0.000 2.481 227 Y HA 0.405 4.954 4.550 -0.002 0.000 0.247 227 Y C 1.142 177.143 175.900 0.168 0.000 1.151 227 Y CA 0.311 58.488 58.100 0.129 0.000 1.238 227 Y CB 0.627 39.113 38.460 0.044 0.000 1.179 227 Y HN 0.940 nan 8.280 nan 0.000 0.524 228 T N -3.633 110.954 114.554 0.055 0.000 2.903 228 T HA 0.276 4.624 4.350 -0.002 0.000 0.299 228 T C 0.381 174.624 174.700 -0.763 0.000 1.093 228 T CA -0.783 61.173 62.100 -0.239 0.000 1.002 228 T CB 1.706 70.511 68.868 -0.105 0.000 1.127 228 T HN -0.014 nan 8.240 nan 0.000 0.488 229 L N 1.233 121.810 121.223 -1.077 0.000 2.042 229 L HA -0.024 4.314 4.340 -0.002 0.000 0.210 229 L C 2.813 179.481 176.870 -0.336 0.000 1.076 229 L CA 2.135 56.490 54.840 -0.809 0.000 0.749 229 L CB -0.853 40.939 42.059 -0.445 0.000 0.893 229 L HN 0.973 nan 8.230 nan 0.000 0.432 230 Q N -0.867 118.798 119.800 -0.224 0.000 2.096 230 Q HA -0.257 4.081 4.340 -0.002 0.000 0.204 230 Q C 1.701 177.650 176.000 -0.084 0.000 0.982 230 Q CA 2.167 57.893 55.803 -0.129 0.000 0.850 230 Q CB -0.123 28.549 28.738 -0.110 0.000 0.901 230 Q HN 0.540 nan 8.270 nan 0.000 0.422 231 D N 0.499 120.842 120.400 -0.095 0.000 2.144 231 D HA -0.160 4.479 4.640 -0.002 0.000 0.199 231 D C 1.846 178.156 176.300 0.017 0.000 0.984 231 D CA 0.811 54.805 54.000 -0.011 0.000 0.834 231 D CB -0.165 40.622 40.800 -0.021 0.000 0.955 231 D HN 0.264 nan 8.370 nan 0.000 0.465 232 L N 0.056 121.238 121.223 -0.068 0.000 2.056 232 L HA -0.084 4.255 4.340 -0.002 0.000 0.207 232 L C 2.089 178.963 176.870 0.007 0.000 1.078 232 L CA 1.136 55.956 54.840 -0.032 0.000 0.749 232 L CB -0.063 41.967 42.059 -0.048 0.000 0.901 232 L HN 0.016 nan 8.230 nan 0.000 0.433 233 L N -2.141 119.081 121.223 -0.002 0.000 2.109 233 L HA -0.198 4.141 4.340 -0.002 0.000 0.207 233 L C 2.467 179.379 176.870 0.069 0.000 1.086 233 L CA 0.903 55.753 54.840 0.018 0.000 0.760 233 L CB -0.828 41.223 42.059 -0.014 0.000 0.910 233 L HN 0.275 nan 8.230 nan 0.000 0.437 234 Y N 1.343 121.603 120.300 -0.068 0.000 2.165 234 Y HA -0.287 4.262 4.550 -0.002 0.000 0.286 234 Y C 2.394 178.274 175.900 -0.034 0.000 1.155 234 Y CA 1.712 59.779 58.100 -0.055 0.000 1.164 234 Y CB -0.153 38.273 38.460 -0.055 0.000 0.978 234 Y HN 0.223 nan 8.280 nan 0.000 0.513 235 Q N -0.861 118.934 119.800 -0.008 0.000 2.319 235 Q HA 0.167 4.505 4.340 -0.002 0.000 0.202 235 Q C -0.048 175.922 176.000 -0.050 0.000 0.896 235 Q CA -0.060 55.688 55.803 -0.092 0.000 0.942 235 Q CB 0.524 29.256 28.738 -0.009 0.000 1.083 235 Q HN 0.120 nan 8.270 nan 0.000 0.510 236 S N 0.781 116.470 115.700 -0.019 0.000 2.462 236 S HA 0.136 4.604 4.470 -0.002 0.000 0.294 236 S C 0.003 174.622 174.600 0.031 0.000 1.144 236 S CA -0.636 57.578 58.200 0.023 0.000 1.088 236 S CB 1.229 64.453 63.200 0.041 0.000 1.009 236 S HN 0.150 nan 8.310 nan 0.000 0.484 237 D N 0.800 121.253 120.400 0.089 0.000 2.240 237 D HA 0.047 4.686 4.640 -0.002 0.000 0.206 237 D C 0.367 176.784 176.300 0.195 0.000 0.963 237 D CA 0.690 54.760 54.000 0.118 0.000 0.863 237 D CB 0.378 41.294 40.800 0.193 0.000 0.973 237 D HN 0.430 nan 8.370 nan 0.000 0.501 238 C N 1.283 120.734 119.300 0.251 0.000 2.446 238 C HA 0.542 5.000 4.460 -0.002 0.000 0.329 238 C C -0.656 174.420 174.990 0.144 0.000 1.166 238 C CA -0.566 58.627 59.018 0.291 0.000 1.341 238 C CB 0.443 28.458 27.740 0.458 0.000 1.970 238 C HN -0.141 nan 8.230 nan 0.000 0.452 239 V N 5.332 125.321 119.914 0.124 0.000 2.398 239 V HA 0.684 4.802 4.120 -0.002 0.000 0.286 239 V C 0.183 176.315 176.094 0.063 0.000 1.026 239 V CA 0.089 62.437 62.300 0.081 0.000 0.868 239 V CB 1.850 33.712 31.823 0.064 0.000 0.982 239 V HN 0.925 nan 8.190 nan 0.000 0.443 240 S N 5.604 121.346 115.700 0.070 0.000 2.561 240 S HA 0.670 5.138 4.470 -0.002 0.000 0.303 240 S C -0.844 173.775 174.600 0.032 0.000 1.110 240 S CA -0.642 57.581 58.200 0.038 0.000 1.034 240 S CB 0.866 64.134 63.200 0.113 0.000 1.010 240 S HN 0.561 nan 8.310 nan 0.000 0.482 241 L N 5.646 126.777 121.223 -0.154 0.000 2.331 241 L HA 0.476 4.814 4.340 -0.002 0.000 0.278 241 L C 0.379 176.956 176.870 -0.489 0.000 1.106 241 L CA -0.271 54.469 54.840 -0.167 0.000 0.824 241 L CB 0.493 42.467 42.059 -0.142 0.000 1.142 241 L HN 0.757 nan 8.230 nan 0.000 0.443 242 H N 1.932 121.010 119.070 0.015 0.000 2.907 242 H HA 0.148 4.703 4.556 -0.003 0.000 0.233 242 H C -0.488 174.835 175.328 -0.008 0.000 1.285 242 H CA -0.447 55.597 56.048 -0.007 0.000 0.981 242 H CB 0.875 30.636 29.762 -0.003 0.000 2.255 242 H HN 0.697 nan 8.280 nan 0.000 0.601 243 C N 0.983 120.315 119.300 0.053 0.000 2.397 243 C HA 0.527 4.985 4.460 -0.002 0.000 0.343 243 C C 0.824 175.794 174.990 -0.033 0.000 1.188 243 C CA -1.149 57.885 59.018 0.026 0.000 1.992 243 C CB 1.391 29.165 27.740 0.056 0.000 2.358 243 C HN 0.580 nan 8.230 nan 0.000 0.518 244 N N 1.595 120.251 118.700 -0.074 0.000 2.530 244 N HA 0.219 4.958 4.740 -0.002 0.000 0.273 244 N C -0.851 174.589 175.510 -0.117 0.000 1.173 244 N CA -0.321 52.647 53.050 -0.136 0.000 0.967 244 N CB 0.971 39.328 38.487 -0.217 0.000 1.109 244 N HN 0.830 nan 8.380 nan 0.000 0.453 245 L N 2.031 123.180 121.223 -0.123 0.000 2.410 245 L HA 0.188 4.527 4.340 -0.002 0.000 0.273 245 L C -0.276 176.535 176.870 -0.100 0.000 1.144 245 L CA 0.178 54.974 54.840 -0.073 0.000 0.863 245 L CB -0.342 41.687 42.059 -0.050 0.000 1.140 245 L HN 0.953 nan 8.230 nan 0.000 0.463 246 N N 1.284 119.951 118.700 -0.054 0.000 3.157 246 N HA 0.502 5.241 4.740 -0.002 0.000 0.291 246 N C 0.555 176.013 175.510 -0.086 0.000 1.515 246 N CA -0.225 52.782 53.050 -0.072 0.000 0.807 246 N CB 0.327 38.772 38.487 -0.069 0.000 1.672 246 N HN 0.256 nan 8.380 nan 0.000 0.592 247 E N -0.856 119.229 120.200 -0.191 0.000 2.171 247 E HA -0.224 4.124 4.350 -0.002 0.000 0.197 247 E C 0.840 177.210 176.600 -0.383 0.000 0.997 247 E CA 2.213 58.385 56.400 -0.380 0.000 0.810 247 E CB -1.268 28.040 29.700 -0.654 0.000 0.738 247 E HN 0.772 nan 8.360 nan 0.000 0.467 248 H N -1.119 118.005 119.070 0.091 0.000 2.652 248 H HA 0.195 4.749 4.556 -0.003 0.000 0.274 248 H C 0.950 176.362 175.328 0.139 0.000 1.021 248 H CA 0.359 56.479 56.048 0.121 0.000 1.187 248 H CB 0.672 30.525 29.762 0.151 0.000 1.505 248 H HN 0.504 nan 8.280 nan 0.000 0.530 249 N N -0.160 118.658 118.700 0.197 0.000 2.291 249 N HA -0.078 4.660 4.740 -0.002 0.000 0.244 249 N C -0.378 175.218 175.510 0.143 0.000 1.216 249 N CA -0.315 52.842 53.050 0.178 0.000 0.879 249 N CB -0.466 38.122 38.487 0.168 0.000 1.167 249 N HN 0.378 nan 8.380 nan 0.000 0.515 250 H N 1.558 120.648 119.070 0.034 0.000 2.886 250 H HA 0.007 4.562 4.556 -0.003 0.000 0.329 250 H C -0.229 175.129 175.328 0.050 0.000 1.044 250 H CA 0.734 56.767 56.048 -0.025 0.000 1.456 250 H CB 0.170 29.864 29.762 -0.114 0.000 1.464 250 H HN 0.439 nan 8.280 nan 0.000 0.573 251 H N 2.964 121.727 119.070 -0.512 0.000 2.713 251 H HA -0.222 4.333 4.556 -0.003 0.000 0.311 251 H C 1.463 176.740 175.328 -0.084 0.000 1.175 251 H CA 0.110 55.973 56.048 -0.309 0.000 1.143 251 H CB -0.530 29.031 29.762 -0.336 0.000 1.434 251 H HN 0.533 nan 8.280 nan 0.000 0.418 252 L N 0.261 121.535 121.223 0.085 0.000 1.997 252 L HA -0.140 4.198 4.340 -0.002 0.000 0.216 252 L C 1.102 178.023 176.870 0.084 0.000 1.074 252 L CA 1.894 56.797 54.840 0.105 0.000 0.763 252 L CB 0.028 42.154 42.059 0.113 0.000 0.890 252 L HN 0.330 nan 8.230 nan 0.000 0.434 253 I N 1.361 121.961 120.570 0.050 0.000 2.308 253 I HA 0.166 4.334 4.170 -0.002 0.000 0.293 253 I C -0.244 175.866 176.117 -0.011 0.000 1.078 253 I CA -0.021 61.291 61.300 0.020 0.000 1.292 253 I CB -0.741 37.260 38.000 0.002 0.000 1.423 253 I HN 0.469 nan 8.210 nan 0.000 0.493 254 N N 3.548 122.252 118.700 0.008 0.000 3.167 254 N HA 0.241 4.980 4.740 -0.002 0.000 0.323 254 N C 0.357 175.875 175.510 0.014 0.000 1.478 254 N CA -0.662 52.379 53.050 -0.014 0.000 0.753 254 N CB 0.377 38.892 38.487 0.046 0.000 1.721 254 N HN 0.126 nan 8.380 nan 0.000 0.618 255 D N -1.132 119.285 120.400 0.028 0.000 2.149 255 D HA -0.077 4.561 4.640 -0.002 0.000 0.198 255 D C 1.102 177.464 176.300 0.102 0.000 0.990 255 D CA 1.140 55.169 54.000 0.048 0.000 0.839 255 D CB -0.154 40.676 40.800 0.050 0.000 0.948 255 D HN 0.420 nan 8.370 nan 0.000 0.460 256 F N 0.543 120.489 119.950 -0.007 0.000 2.128 256 F HA -0.094 4.432 4.527 -0.002 0.000 0.295 256 F C 2.491 178.288 175.800 -0.004 0.000 1.100 256 F CA 1.903 59.901 58.000 -0.003 0.000 1.260 256 F CB -0.754 38.247 39.000 0.003 0.000 1.009 256 F HN 0.008 nan 8.300 nan 0.000 0.476 257 T N -1.376 113.173 114.554 -0.008 0.000 2.985 257 T HA -0.048 4.301 4.350 -0.002 0.000 0.266 257 T C 2.208 176.835 174.700 -0.122 0.000 1.076 257 T CA 1.206 63.238 62.100 -0.113 0.000 1.135 257 T CB -0.842 68.040 68.868 0.023 0.000 0.890 257 T HN 0.355 nan 8.240 nan 0.000 0.480 258 I N 1.192 121.717 120.570 -0.075 0.000 2.286 258 I HA -0.115 4.054 4.170 -0.002 0.000 0.248 258 I C 2.549 178.610 176.117 -0.095 0.000 1.115 258 I CA 1.280 62.542 61.300 -0.064 0.000 1.392 258 I CB -0.338 37.639 38.000 -0.038 0.000 1.065 258 I HN 0.285 nan 8.210 nan 0.000 0.418 259 K N 0.579 120.894 120.400 -0.142 0.000 2.442 259 K HA -0.152 4.167 4.320 -0.002 0.000 0.198 259 K C 1.743 178.238 176.600 -0.175 0.000 1.042 259 K CA 0.797 56.994 56.287 -0.151 0.000 0.958 259 K CB -0.034 32.370 32.500 -0.161 0.000 0.766 259 K HN 0.503 nan 8.250 nan 0.000 0.474 260 Q N -0.201 119.471 119.800 -0.214 0.000 2.424 260 Q HA 0.113 4.452 4.340 -0.002 0.000 0.204 260 Q C 0.493 176.470 176.000 -0.038 0.000 0.933 260 Q CA 0.135 55.845 55.803 -0.154 0.000 0.929 260 Q CB 0.237 28.851 28.738 -0.207 0.000 1.037 260 Q HN 0.292 nan 8.270 nan 0.000 0.511 261 M N 0.830 120.402 119.600 -0.047 0.000 2.228 261 M HA 0.175 4.654 4.480 -0.002 0.000 0.326 261 M C 0.154 176.438 176.300 -0.028 0.000 1.122 261 M CA -0.069 55.216 55.300 -0.024 0.000 1.161 261 M CB 0.727 33.309 32.600 -0.030 0.000 1.437 261 M HN -0.027 nan 8.290 nan 0.000 0.465 262 R N 1.298 121.771 120.500 -0.045 0.000 2.590 262 R HA 0.023 4.362 4.340 -0.002 0.000 0.274 262 R C -0.120 176.134 176.300 -0.076 0.000 1.061 262 R CA -0.351 55.706 56.100 -0.072 0.000 1.081 262 R CB 0.224 30.464 30.300 -0.101 0.000 0.984 262 R HN 0.431 nan 8.270 nan 0.000 0.448 263 Q N 1.202 120.959 119.800 -0.072 0.000 2.262 263 Q HA -0.013 4.326 4.340 -0.002 0.000 0.298 263 Q C 0.651 176.584 176.000 -0.112 0.000 1.083 263 Q CA 1.585 57.341 55.803 -0.078 0.000 0.962 263 Q CB 0.142 28.842 28.738 -0.063 0.000 1.104 263 Q HN 0.835 nan 8.270 nan 0.000 0.376 264 G N 2.591 111.311 108.800 -0.133 0.000 2.160 264 G HA2 -0.163 3.795 3.960 -0.002 0.000 0.244 264 G HA3 -0.163 3.795 3.960 -0.002 0.000 0.244 264 G C 0.164 174.868 174.900 -0.328 0.000 1.022 264 G CA 0.125 45.100 45.100 -0.209 0.000 0.741 264 G HN 1.035 nan 8.290 nan 0.000 0.508 265 A N -0.841 121.834 122.820 -0.240 0.000 2.272 265 A HA 0.840 5.159 4.320 -0.002 0.000 0.275 265 A C 0.002 177.419 177.584 -0.280 0.000 1.096 265 A CA -0.247 51.646 52.037 -0.240 0.000 0.822 265 A CB 0.654 19.603 19.000 -0.085 0.000 1.088 265 A HN 0.630 nan 8.150 nan 0.000 0.495 266 F N -0.792 119.165 119.950 0.012 0.000 2.458 266 F HA 0.554 5.079 4.527 -0.002 0.000 0.330 266 F C -0.092 175.723 175.800 0.025 0.000 1.082 266 F CA -0.732 57.279 58.000 0.019 0.000 0.995 266 F CB 1.904 40.921 39.000 0.028 0.000 1.170 266 F HN 0.404 nan 8.300 nan 0.000 0.478 267 L N 3.540 124.907 121.223 0.240 0.000 2.356 267 L HA 0.724 5.062 4.340 -0.002 0.000 0.277 267 L C -1.312 175.579 176.870 0.036 0.000 0.996 267 L CA -0.602 54.300 54.840 0.103 0.000 0.822 267 L CB 1.672 43.764 42.059 0.054 0.000 1.256 267 L HN 0.330 nan 8.230 nan 0.000 0.413 268 V N 4.207 124.111 119.914 -0.016 0.000 2.540 268 V HA 0.584 4.703 4.120 -0.002 0.000 0.302 268 V C -0.732 175.255 176.094 -0.178 0.000 1.035 268 V CA -0.659 61.573 62.300 -0.113 0.000 0.873 268 V CB 1.786 33.553 31.823 -0.094 0.000 0.992 268 V HN 0.771 nan 8.190 nan 0.000 0.428 269 N N 3.121 121.664 118.700 -0.262 0.000 2.617 269 N HA 0.553 5.291 4.740 -0.002 0.000 0.263 269 N C -0.048 175.250 175.510 -0.354 0.000 1.074 269 N CA -0.079 52.798 53.050 -0.289 0.000 0.841 269 N CB 1.837 40.176 38.487 -0.246 0.000 1.221 269 N HN 0.783 nan 8.380 nan 0.000 0.529 270 A N 1.854 124.465 122.820 -0.348 0.000 2.545 270 A HA 0.625 4.943 4.320 -0.002 0.000 0.277 270 A C 1.105 178.529 177.584 -0.266 0.000 1.301 270 A CA 0.366 52.227 52.037 -0.293 0.000 0.935 270 A CB -0.061 18.833 19.000 -0.176 0.000 1.093 270 A HN 0.596 nan 8.150 nan 0.000 0.519 271 A N 0.120 122.773 122.820 -0.279 0.000 2.383 271 A HA 0.611 4.930 4.320 -0.002 0.000 0.225 271 A C 0.795 178.271 177.584 -0.181 0.000 1.946 271 A CA 0.323 52.237 52.037 -0.205 0.000 0.739 271 A CB 0.337 19.224 19.000 -0.187 0.000 1.405 271 A HN 0.224 nan 8.150 nan 0.000 0.548 272 R N -0.736 119.675 120.500 -0.149 0.000 2.604 272 R HA 0.436 4.775 4.340 -0.002 0.000 0.281 272 R C -0.357 175.892 176.300 -0.086 0.000 1.020 272 R CA -0.076 55.960 56.100 -0.106 0.000 0.899 272 R CB 1.251 31.515 30.300 -0.059 0.000 1.205 272 R HN 0.582 nan 8.270 nan 0.000 0.450 273 G N -0.213 108.547 108.800 -0.068 0.000 2.380 273 G HA2 0.366 4.324 3.960 -0.002 0.000 0.242 273 G HA3 0.366 4.324 3.960 -0.002 0.000 0.242 273 G C 0.886 175.819 174.900 0.056 0.000 1.298 273 G CA 0.889 45.980 45.100 -0.015 0.000 0.878 273 G HN 0.732 nan 8.290 nan 0.000 0.542 274 G N 1.067 109.924 108.800 0.095 0.000 2.376 274 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.208 274 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.208 274 G C 1.397 176.344 174.900 0.079 0.000 1.032 274 G CA 0.314 45.500 45.100 0.144 0.000 0.641 274 G HN 0.678 nan 8.290 nan 0.000 0.503 275 L N 0.863 122.114 121.223 0.046 0.000 2.191 275 L HA 0.159 4.498 4.340 -0.002 0.000 0.212 275 L C 0.843 177.737 176.870 0.040 0.000 1.103 275 L CA 1.007 55.864 54.840 0.029 0.000 0.769 275 L CB -0.182 41.876 42.059 -0.002 0.000 0.908 275 L HN 0.213 nan 8.230 nan 0.000 0.438 276 V N -0.596 119.344 119.914 0.042 0.000 2.495 276 V HA 0.175 4.293 4.120 -0.002 0.000 0.298 276 V C -0.440 175.629 176.094 -0.042 0.000 1.031 276 V CA -0.936 61.364 62.300 -0.001 0.000 0.871 276 V CB 1.857 33.660 31.823 -0.034 0.000 0.988 276 V HN -0.045 nan 8.190 nan 0.000 0.432 277 D N 3.363 123.605 120.400 -0.263 0.000 2.402 277 D HA 0.119 4.758 4.640 -0.002 0.000 0.235 277 D C 1.147 177.325 176.300 -0.203 0.000 1.226 277 D CA 0.113 53.777 54.000 -0.560 0.000 0.918 277 D CB 0.921 41.306 40.800 -0.691 0.000 1.043 277 D HN 0.657 nan 8.370 nan 0.000 0.506 278 E N 1.422 121.570 120.200 -0.087 0.000 2.204 278 E HA -0.161 4.188 4.350 -0.002 0.000 0.195 278 E C 1.736 178.341 176.600 0.009 0.000 0.990 278 E CA 0.648 57.053 56.400 0.009 0.000 0.821 278 E CB 0.325 30.080 29.700 0.091 0.000 0.750 278 E HN 0.217 nan 8.360 nan 0.000 0.477 279 K N 0.418 120.807 120.400 -0.019 0.000 2.032 279 K HA -0.135 4.183 4.320 -0.002 0.000 0.209 279 K C 2.206 178.797 176.600 -0.015 0.000 1.048 279 K CA 1.060 57.343 56.287 -0.006 0.000 0.927 279 K CB -0.715 31.780 32.500 -0.009 0.000 0.712 279 K HN 0.350 nan 8.250 nan 0.000 0.441 280 A N 0.678 123.468 122.820 -0.050 0.000 1.877 280 A HA -0.079 4.240 4.320 -0.002 0.000 0.216 280 A C 2.188 179.762 177.584 -0.017 0.000 1.186 280 A CA 1.750 53.765 52.037 -0.037 0.000 0.620 280 A CB -0.596 18.368 19.000 -0.059 0.000 0.822 280 A HN 0.327 nan 8.150 nan 0.000 0.443 281 L N -0.078 121.135 121.223 -0.016 0.000 2.046 281 L HA -0.063 4.275 4.340 -0.002 0.000 0.208 281 L C 2.662 179.549 176.870 0.028 0.000 1.077 281 L CA 2.161 57.005 54.840 0.007 0.000 0.747 281 L CB -1.097 40.971 42.059 0.014 0.000 0.896 281 L HN 0.368 nan 8.230 nan 0.000 0.432 282 A N -1.314 121.529 122.820 0.038 0.000 1.892 282 A HA -0.315 4.003 4.320 -0.002 0.000 0.218 282 A C 2.281 179.886 177.584 0.035 0.000 1.188 282 A CA 2.263 54.331 52.037 0.052 0.000 0.631 282 A CB -1.085 17.949 19.000 0.057 0.000 0.822 282 A HN 0.514 nan 8.150 nan 0.000 0.447 283 Q N -1.382 118.431 119.800 0.021 0.000 2.119 283 Q HA -0.001 4.337 4.340 -0.002 0.000 0.201 283 Q C 2.579 178.585 176.000 0.009 0.000 0.972 283 Q CA 1.602 57.413 55.803 0.014 0.000 0.847 283 Q CB -0.820 27.924 28.738 0.009 0.000 0.903 283 Q HN 0.913 nan 8.270 nan 0.000 0.433 284 A N 0.257 123.081 122.820 0.007 0.000 1.908 284 A HA -0.128 4.190 4.320 -0.002 0.000 0.218 284 A C 2.156 179.742 177.584 0.005 0.000 1.181 284 A CA 1.764 53.802 52.037 0.001 0.000 0.627 284 A CB -0.658 18.341 19.000 -0.001 0.000 0.818 284 A HN 0.548 nan 8.150 nan 0.000 0.445 285 L N -0.831 120.404 121.223 0.020 0.000 2.027 285 L HA -0.201 4.137 4.340 -0.002 0.000 0.206 285 L C 2.618 179.493 176.870 0.007 0.000 1.074 285 L CA 1.811 56.666 54.840 0.025 0.000 0.745 285 L CB -0.420 41.671 42.059 0.052 0.000 0.898 285 L HN 0.338 nan 8.230 nan 0.000 0.433 286 K N 0.047 120.453 120.400 0.010 0.000 2.063 286 K HA -0.189 4.130 4.320 -0.002 0.000 0.208 286 K C 1.728 178.322 176.600 -0.009 0.000 1.048 286 K CA 1.453 57.739 56.287 -0.000 0.000 0.928 286 K CB -0.119 32.385 32.500 0.006 0.000 0.713 286 K HN 0.392 nan 8.250 nan 0.000 0.442 287 E N -0.584 119.611 120.200 -0.008 0.000 2.502 287 E HA 0.001 4.350 4.350 -0.002 0.000 0.194 287 E C 0.928 177.515 176.600 -0.022 0.000 1.062 287 E CA 0.359 56.751 56.400 -0.014 0.000 0.867 287 E CB 0.365 30.058 29.700 -0.011 0.000 0.888 287 E HN 0.528 nan 8.360 nan 0.000 0.510 288 G N 1.908 110.693 108.800 -0.025 0.000 2.205 288 G HA2 -0.388 3.570 3.960 -0.002 0.000 0.261 288 G HA3 -0.388 3.570 3.960 -0.002 0.000 0.261 288 G C 1.050 175.924 174.900 -0.045 0.000 0.980 288 G CA 0.543 45.621 45.100 -0.037 0.000 0.632 288 G HN 0.269 nan 8.290 nan 0.000 0.533 289 R N -0.342 120.137 120.500 -0.036 0.000 2.120 289 R HA 0.124 4.463 4.340 -0.002 0.000 0.234 289 R C 1.034 177.302 176.300 -0.052 0.000 1.123 289 R CA 1.209 57.283 56.100 -0.043 0.000 0.975 289 R CB -0.065 30.215 30.300 -0.033 0.000 0.866 289 R HN 0.499 nan 8.270 nan 0.000 0.446 290 I N 0.294 120.842 120.570 -0.037 0.000 2.362 290 I HA 0.143 4.311 4.170 -0.002 0.000 0.289 290 I C 1.209 177.309 176.117 -0.029 0.000 0.994 290 I CA -0.410 60.870 61.300 -0.035 0.000 1.158 290 I CB 1.923 39.929 38.000 0.010 0.000 1.315 290 I HN 0.030 nan 8.210 nan 0.000 0.451 291 R N 4.013 124.447 120.500 -0.110 0.000 2.148 291 R HA 0.093 4.432 4.340 -0.002 0.000 0.223 291 R C 0.543 176.933 176.300 0.150 0.000 1.088 291 R CA 0.719 56.761 56.100 -0.095 0.000 0.985 291 R CB 0.350 30.436 30.300 -0.357 0.000 0.880 291 R HN 0.888 nan 8.270 nan 0.000 0.451 292 G N -1.615 107.389 108.800 0.339 0.000 2.519 292 G HA2 0.551 4.510 3.960 -0.002 0.000 0.292 292 G HA3 0.551 4.510 3.960 -0.002 0.000 0.292 292 G C -2.057 173.100 174.900 0.428 0.000 1.507 292 G CA -0.190 45.208 45.100 0.496 0.000 0.806 292 G HN 0.242 nan 8.290 nan 0.000 0.523 293 A N -0.538 122.460 122.820 0.296 0.000 2.449 293 A HA 1.005 5.323 4.320 -0.002 0.000 0.302 293 A C -0.243 177.390 177.584 0.081 0.000 1.048 293 A CA -0.004 52.127 52.037 0.155 0.000 0.708 293 A CB 1.770 20.835 19.000 0.107 0.000 1.274 293 A HN 2.383 nan 8.150 nan 0.000 0.410 294 A N 2.204 124.993 122.820 -0.052 0.000 2.311 294 A HA 0.713 5.032 4.320 -0.002 0.000 0.306 294 A C -0.995 176.374 177.584 -0.358 0.000 1.189 294 A CA -0.317 51.614 52.037 -0.175 0.000 0.791 294 A CB 0.255 19.142 19.000 -0.188 0.000 1.172 294 A HN 0.861 nan 8.150 nan 0.000 0.481 295 L N 2.210 123.216 121.223 -0.361 0.000 2.349 295 L HA 0.398 4.737 4.340 -0.002 0.000 0.278 295 L C 0.332 176.895 176.870 -0.512 0.000 0.996 295 L CA -0.477 54.074 54.840 -0.482 0.000 0.825 295 L CB 1.982 43.730 42.059 -0.519 0.000 1.243 295 L HN 0.845 nan 8.230 nan 0.000 0.412 296 D N 1.727 121.824 120.400 -0.506 0.000 2.348 296 D HA 0.058 4.696 4.640 -0.002 0.000 0.211 296 D C 0.073 176.164 176.300 -0.349 0.000 0.998 296 D CA 0.399 54.215 54.000 -0.308 0.000 0.873 296 D CB 0.705 41.372 40.800 -0.221 0.000 0.925 296 D HN 0.286 nan 8.370 nan 0.000 0.524 297 V N -1.927 117.625 119.914 -0.603 0.000 3.049 297 V HA 0.702 4.820 4.120 -0.002 0.000 0.309 297 V C -1.332 174.334 176.094 -0.713 0.000 1.148 297 V CA -0.974 61.045 62.300 -0.468 0.000 0.990 297 V CB 1.818 33.405 31.823 -0.393 0.000 1.039 297 V HN 0.030 nan 8.190 nan 0.000 0.430 298 H N 0.241 119.303 119.070 -0.014 0.000 2.961 298 H HA 0.501 5.055 4.556 -0.003 0.000 0.371 298 H C 0.415 175.800 175.328 0.095 0.000 1.190 298 H CA -0.396 55.678 56.048 0.043 0.000 1.138 298 H CB 2.160 31.995 29.762 0.122 0.000 1.816 298 H HN 0.736 nan 8.280 nan 0.000 0.551 299 E N 0.706 121.043 120.200 0.229 0.000 2.097 299 E HA -0.122 4.227 4.350 -0.002 0.000 0.196 299 E C 0.052 176.763 176.600 0.185 0.000 1.000 299 E CA 1.292 57.810 56.400 0.197 0.000 0.804 299 E CB 0.195 30.022 29.700 0.213 0.000 0.740 299 E HN 0.175 nan 8.360 nan 0.000 0.454 300 S N 0.286 116.107 115.700 0.201 0.000 2.669 300 S HA 0.172 4.641 4.470 -0.002 0.000 0.315 300 S C -1.119 173.582 174.600 0.168 0.000 1.106 300 S CA -0.554 57.738 58.200 0.153 0.000 1.107 300 S CB 0.657 63.920 63.200 0.106 0.000 0.990 300 S HN 0.044 nan 8.310 nan 0.000 0.471 301 E N 3.866 124.166 120.200 0.167 0.000 2.202 301 E HA 0.473 4.822 4.350 -0.002 0.000 0.272 301 E C -2.141 174.527 176.600 0.113 0.000 0.951 301 E CA -2.009 54.494 56.400 0.172 0.000 0.813 301 E CB 0.783 30.619 29.700 0.227 0.000 1.151 301 E HN 0.481 nan 8.360 nan 0.000 0.398 302 P HA 0.116 nan 4.420 nan 0.000 0.279 302 P C -0.948 176.374 177.300 0.036 0.000 1.239 302 P CA -0.325 62.828 63.100 0.088 0.000 0.789 302 P CB 0.458 32.190 31.700 0.053 0.000 0.933 303 F N 1.768 121.626 119.950 -0.154 0.000 2.418 303 F HA 0.370 4.895 4.527 -0.002 0.000 0.341 303 F C 0.441 176.071 175.800 -0.283 0.000 1.120 303 F CA 0.441 58.230 58.000 -0.352 0.000 1.232 303 F CB 1.016 39.533 39.000 -0.804 0.000 1.175 303 F HN 0.399 nan 8.300 nan 0.000 0.569 304 S N 4.796 119.736 115.700 -1.266 0.000 2.546 304 S HA 0.389 4.858 4.470 -0.002 0.000 0.274 304 S C 0.116 174.040 174.600 -1.128 0.000 1.121 304 S CA -0.698 56.984 58.200 -0.862 0.000 0.887 304 S CB 0.701 63.670 63.200 -0.385 0.000 1.094 304 S HN 0.657 nan 8.310 nan 0.000 0.474 305 F N 2.147 121.837 119.950 -0.434 0.000 2.558 305 F HA 0.190 4.715 4.527 -0.003 0.000 0.298 305 F C 2.428 178.138 175.800 -0.150 0.000 1.119 305 F CA 0.730 58.611 58.000 -0.197 0.000 1.451 305 F CB 0.115 39.135 39.000 0.033 0.000 1.091 305 F HN 0.766 nan 8.300 nan 0.000 0.563 306 A N -0.797 122.021 122.820 -0.002 0.000 2.208 306 A HA 0.091 4.409 4.320 -0.002 0.000 0.209 306 A C 0.564 178.115 177.584 -0.055 0.000 1.161 306 A CA 0.403 52.435 52.037 -0.009 0.000 0.782 306 A CB -0.161 18.833 19.000 -0.011 0.000 0.816 306 A HN 0.344 nan 8.150 nan 0.000 0.477 307 Q N -1.859 117.858 119.800 -0.139 0.000 2.389 307 Q HA 0.537 4.875 4.340 -0.002 0.000 0.277 307 Q C -0.112 175.804 176.000 -0.139 0.000 1.082 307 Q CA -0.115 55.613 55.803 -0.126 0.000 0.810 307 Q CB 2.394 31.049 28.738 -0.138 0.000 1.374 307 Q HN 0.766 nan 8.270 nan 0.000 0.422 308 G N 1.552 110.320 108.800 -0.054 0.000 2.566 308 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.599 308 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.599 308 G C -2.281 172.640 174.900 0.035 0.000 1.292 308 G CA -0.571 44.523 45.100 -0.009 0.000 0.922 308 G HN 0.487 nan 8.290 nan 0.000 0.514 309 P HA 0.067 nan 4.420 nan 0.000 0.223 309 P C 1.643 179.001 177.300 0.096 0.000 1.151 309 P CA 0.912 64.055 63.100 0.073 0.000 0.787 309 P CB 0.051 31.795 31.700 0.073 0.000 0.788 310 L N -0.768 120.541 121.223 0.143 0.000 2.627 310 L HA 0.146 4.484 4.340 -0.002 0.000 0.232 310 L C 2.463 179.449 176.870 0.193 0.000 1.150 310 L CA 0.036 54.993 54.840 0.196 0.000 0.917 310 L CB -0.584 41.667 42.059 0.320 0.000 1.104 310 L HN -0.108 nan 8.230 nan 0.000 0.445 311 K N 0.796 121.268 120.400 0.119 0.000 2.013 311 K HA -0.247 4.072 4.320 -0.002 0.000 0.225 311 K C 0.548 177.222 176.600 0.123 0.000 1.056 311 K CA 1.931 58.278 56.287 0.099 0.000 0.971 311 K CB 0.049 32.579 32.500 0.050 0.000 0.731 311 K HN 0.230 nan 8.250 nan 0.000 0.450 312 D N -0.415 120.038 120.400 0.088 0.000 2.738 312 D HA 0.201 4.839 4.640 -0.002 0.000 0.246 312 D C -1.172 175.166 176.300 0.062 0.000 1.270 312 D CA -0.007 54.031 54.000 0.063 0.000 0.833 312 D CB 0.538 41.358 40.800 0.033 0.000 1.040 312 D HN 0.236 nan 8.370 nan 0.000 0.487 313 A N 1.953 124.836 122.820 0.105 0.000 2.328 313 A HA 0.538 4.857 4.320 -0.002 0.000 0.284 313 A C -2.108 175.521 177.584 0.074 0.000 1.160 313 A CA -0.952 51.140 52.037 0.093 0.000 0.818 313 A CB 0.552 19.630 19.000 0.130 0.000 1.087 313 A HN 0.026 nan 8.150 nan 0.000 0.504 314 P HA 0.249 nan 4.420 nan 0.000 0.278 314 P C -0.591 176.696 177.300 -0.022 0.000 1.266 314 P CA -0.438 62.642 63.100 -0.034 0.000 0.807 314 P CB 0.228 31.887 31.700 -0.068 0.000 1.094 315 N N -1.981 116.627 118.700 -0.153 0.000 2.727 315 N HA -0.180 4.558 4.740 -0.002 0.000 0.249 315 N C -0.542 175.156 175.510 0.313 0.000 1.048 315 N CA 0.335 53.289 53.050 -0.160 0.000 0.714 315 N CB -1.576 36.840 38.487 -0.119 0.000 0.959 315 N HN 0.395 nan 8.380 nan 0.000 0.544 316 L N 0.823 122.269 121.223 0.371 0.000 2.322 316 L HA 0.592 4.931 4.340 -0.002 0.000 0.281 316 L C -0.291 176.903 176.870 0.540 0.000 1.014 316 L CA -0.869 54.225 54.840 0.424 0.000 0.815 316 L CB 1.026 43.314 42.059 0.383 0.000 1.247 316 L HN 0.108 nan 8.230 nan 0.000 0.421 317 I N 3.308 124.091 120.570 0.355 0.000 2.493 317 I HA 0.420 4.588 4.170 -0.002 0.000 0.298 317 I C -0.775 175.431 176.117 0.149 0.000 0.998 317 I CA -0.387 61.053 61.300 0.234 0.000 1.137 317 I CB 1.925 39.936 38.000 0.019 0.000 1.310 317 I HN 0.548 nan 8.210 nan 0.000 0.445 318 C N 2.964 122.370 119.300 0.177 0.000 2.698 318 C HA 0.737 5.195 4.460 -0.002 0.000 0.309 318 C C 0.026 175.041 174.990 0.041 0.000 1.186 318 C CA -0.558 58.434 59.018 -0.043 0.000 1.474 318 C CB 1.844 29.298 27.740 -0.478 0.000 2.020 318 C HN 0.830 nan 8.230 nan 0.000 0.474 319 T N -0.468 114.106 114.554 0.033 0.000 2.907 319 T HA 0.653 5.002 4.350 -0.002 0.000 0.292 319 T C -2.869 171.880 174.700 0.082 0.000 1.043 319 T CA -1.660 60.490 62.100 0.083 0.000 1.003 319 T CB 1.891 70.845 68.868 0.144 0.000 1.084 319 T HN 0.490 nan 8.240 nan 0.000 0.483 320 P HA 0.231 nan 4.420 nan 0.000 0.212 320 P C -0.201 177.250 177.300 0.253 0.000 1.816 320 P CA -0.011 63.184 63.100 0.157 0.000 0.944 320 P CB -1.173 30.598 31.700 0.120 0.000 1.896 321 H N 0.210 119.354 119.070 0.122 0.000 2.827 321 H HA -0.148 4.406 4.556 -0.003 0.000 0.330 321 H C 0.433 175.906 175.328 0.241 0.000 1.236 321 H CA 0.939 57.081 56.048 0.155 0.000 1.165 321 H CB -1.474 28.366 29.762 0.130 0.000 1.532 321 H HN 0.361 nan 8.280 nan 0.000 0.434 322 T N -3.380 111.290 114.554 0.192 0.000 3.003 322 T HA 0.458 4.806 4.350 -0.002 0.000 0.261 322 T C 2.097 176.738 174.700 -0.099 0.000 1.003 322 T CA 0.377 62.463 62.100 -0.023 0.000 0.917 322 T CB 0.266 69.097 68.868 -0.063 0.000 1.084 322 T HN 0.485 nan 8.240 nan 0.000 0.522 323 A N 2.462 125.319 122.820 0.061 0.000 1.997 323 A HA -0.099 4.220 4.320 -0.002 0.000 0.221 323 A C 2.174 179.810 177.584 0.087 0.000 1.172 323 A CA 1.797 53.873 52.037 0.065 0.000 0.645 323 A CB -1.427 17.622 19.000 0.082 0.000 0.813 323 A HN 0.916 nan 8.150 nan 0.000 0.454 324 W N -1.785 119.575 121.300 0.101 0.000 2.467 324 W HA 0.019 4.679 4.660 -0.001 0.000 0.275 324 W C 0.637 177.229 176.519 0.120 0.000 1.239 324 W CA 0.449 57.860 57.345 0.110 0.000 1.266 324 W CB -1.085 28.466 29.460 0.152 0.000 1.112 324 W HN 0.337 nan 8.180 nan 0.000 0.576 325 Y N 3.944 123.687 120.300 -0.928 0.000 2.377 325 Y HA 0.336 4.884 4.550 -0.003 0.000 0.330 325 Y C 0.318 175.962 175.900 -0.427 0.000 1.108 325 Y CA 0.155 57.606 58.100 -1.080 0.000 1.308 325 Y CB 0.790 38.435 38.460 -1.359 0.000 1.216 325 Y HN 0.007 nan 8.280 nan 0.000 0.518 326 S N 3.977 118.975 115.700 -1.170 0.000 2.570 326 S HA 0.259 4.728 4.470 -0.002 0.000 0.270 326 S C 0.302 174.231 174.600 -1.119 0.000 1.149 326 S CA -0.876 56.694 58.200 -1.050 0.000 0.837 326 S CB 1.648 64.592 63.200 -0.427 0.000 1.124 326 S HN 0.758 nan 8.310 nan 0.000 0.465 327 E N 0.607 120.398 120.200 -0.681 0.000 2.097 327 E HA -0.214 4.135 4.350 -0.002 0.000 0.196 327 E C 1.513 177.997 176.600 -0.194 0.000 1.000 327 E CA 2.003 58.214 56.400 -0.316 0.000 0.804 327 E CB -0.162 29.464 29.700 -0.124 0.000 0.740 327 E HN 0.697 nan 8.360 nan 0.000 0.454 328 Q N -0.223 119.471 119.800 -0.177 0.000 2.123 328 Q HA 0.024 4.362 4.340 -0.002 0.000 0.199 328 Q C 1.939 177.903 176.000 -0.060 0.000 0.966 328 Q CA 1.445 57.194 55.803 -0.090 0.000 0.845 328 Q CB -0.428 28.263 28.738 -0.078 0.000 0.907 328 Q HN 0.290 nan 8.270 nan 0.000 0.439 329 A N -0.163 122.601 122.820 -0.093 0.000 1.873 329 A HA -0.186 4.133 4.320 -0.002 0.000 0.215 329 A C 2.271 179.919 177.584 0.106 0.000 1.186 329 A CA 1.766 53.807 52.037 0.007 0.000 0.616 329 A CB -0.970 18.037 19.000 0.011 0.000 0.823 329 A HN 0.333 nan 8.150 nan 0.000 0.442 330 S N -0.839 114.919 115.700 0.097 0.000 2.368 330 S HA -0.147 4.321 4.470 -0.002 0.000 0.225 330 S C 1.932 176.646 174.600 0.190 0.000 1.030 330 S CA 1.570 59.944 58.200 0.289 0.000 0.999 330 S CB -0.452 62.955 63.200 0.345 0.000 0.844 330 S HN 0.469 nan 8.310 nan 0.000 0.459 331 L N 1.974 123.257 121.223 0.100 0.000 2.017 331 L HA 0.016 4.354 4.340 -0.002 0.000 0.208 331 L C 2.373 179.283 176.870 0.068 0.000 1.073 331 L CA 2.282 57.168 54.840 0.076 0.000 0.745 331 L CB -0.878 41.205 42.059 0.039 0.000 0.894 331 L HN 0.383 nan 8.230 nan 0.000 0.432 332 E N -0.475 119.757 120.200 0.055 0.000 2.085 332 E HA -0.294 4.054 4.350 -0.002 0.000 0.194 332 E C 2.197 178.829 176.600 0.054 0.000 0.994 332 E CA 2.134 58.560 56.400 0.044 0.000 0.801 332 E CB -0.195 29.525 29.700 0.033 0.000 0.743 332 E HN 0.720 nan 8.360 nan 0.000 0.453 333 M N -0.923 118.728 119.600 0.086 0.000 2.236 333 M HA -0.016 4.462 4.480 -0.002 0.000 0.266 333 M C 2.105 178.444 176.300 0.065 0.000 1.070 333 M CA 1.146 56.492 55.300 0.078 0.000 1.137 333 M CB -0.187 32.477 32.600 0.107 0.000 1.378 333 M HN -0.142 nan 8.290 nan 0.000 0.426 334 R N 0.993 121.550 120.500 0.096 0.000 2.066 334 R HA -0.042 4.297 4.340 -0.002 0.000 0.232 334 R C 2.213 178.536 176.300 0.039 0.000 1.131 334 R CA 1.904 58.051 56.100 0.078 0.000 0.955 334 R CB -0.421 29.952 30.300 0.120 0.000 0.851 334 R HN 0.582 nan 8.270 nan 0.000 0.432 335 E N 0.508 120.732 120.200 0.040 0.000 2.085 335 E HA -0.194 4.154 4.350 -0.002 0.000 0.194 335 E C 2.044 178.649 176.600 0.007 0.000 0.994 335 E CA 1.271 57.684 56.400 0.021 0.000 0.801 335 E CB -0.099 29.613 29.700 0.021 0.000 0.743 335 E HN 0.357 nan 8.360 nan 0.000 0.453 336 A N 1.427 124.252 122.820 0.008 0.000 1.930 336 A HA -0.069 4.249 4.320 -0.002 0.000 0.217 336 A C 2.373 179.945 177.584 -0.020 0.000 1.175 336 A CA 1.607 53.641 52.037 -0.006 0.000 0.627 336 A CB -0.453 18.545 19.000 -0.002 0.000 0.815 336 A HN 0.286 nan 8.150 nan 0.000 0.443 337 A N -0.076 122.730 122.820 -0.022 0.000 1.898 337 A HA 0.198 4.516 4.320 -0.002 0.000 0.216 337 A C 2.500 180.057 177.584 -0.045 0.000 1.181 337 A CA 1.931 53.940 52.037 -0.047 0.000 0.620 337 A CB -1.012 17.948 19.000 -0.067 0.000 0.819 337 A HN 1.036 nan 8.150 nan 0.000 0.442 338 A N -0.890 121.913 122.820 -0.028 0.000 1.908 338 A HA -0.115 4.204 4.320 -0.002 0.000 0.218 338 A C 2.275 179.844 177.584 -0.025 0.000 1.181 338 A CA 2.346 54.370 52.037 -0.022 0.000 0.627 338 A CB -1.244 17.752 19.000 -0.006 0.000 0.818 338 A HN 0.431 nan 8.150 nan 0.000 0.445 339 T N -0.778 113.762 114.554 -0.024 0.000 2.867 339 T HA -0.077 4.271 4.350 -0.002 0.000 0.268 339 T C 1.851 176.528 174.700 -0.038 0.000 1.057 339 T CA 1.567 63.651 62.100 -0.027 0.000 1.136 339 T CB -0.125 68.730 68.868 -0.022 0.000 0.874 339 T HN 0.636 nan 8.240 nan 0.000 0.466 340 E N 0.973 121.145 120.200 -0.047 0.000 2.047 340 E HA -0.070 4.278 4.350 -0.002 0.000 0.191 340 E C 2.030 178.591 176.600 -0.066 0.000 0.987 340 E CA 0.733 57.096 56.400 -0.061 0.000 0.799 340 E CB -0.353 29.305 29.700 -0.071 0.000 0.752 340 E HN 0.205 nan 8.360 nan 0.000 0.449 341 I N 1.023 121.556 120.570 -0.061 0.000 2.151 341 I HA -0.286 3.882 4.170 -0.002 0.000 0.243 341 I C 2.520 178.608 176.117 -0.048 0.000 1.080 341 I CA 1.516 62.781 61.300 -0.057 0.000 1.339 341 I CB -1.037 36.934 38.000 -0.048 0.000 1.039 341 I HN 0.238 nan 8.210 nan 0.000 0.409 342 R N 0.647 121.123 120.500 -0.040 0.000 2.091 342 R HA -0.184 4.154 4.340 -0.002 0.000 0.238 342 R C 2.449 178.726 176.300 -0.040 0.000 1.136 342 R CA 1.514 57.594 56.100 -0.033 0.000 0.959 342 R CB -0.075 30.208 30.300 -0.027 0.000 0.856 342 R HN 0.313 nan 8.270 nan 0.000 0.437 343 R N -0.430 120.041 120.500 -0.048 0.000 2.075 343 R HA -0.048 4.291 4.340 -0.002 0.000 0.232 343 R C 2.349 178.610 176.300 -0.065 0.000 1.126 343 R CA 1.216 57.283 56.100 -0.055 0.000 0.963 343 R CB -0.305 29.958 30.300 -0.063 0.000 0.858 343 R HN 0.252 nan 8.270 nan 0.000 0.435 344 A N 1.382 124.159 122.820 -0.073 0.000 1.940 344 A HA -0.150 4.169 4.320 -0.002 0.000 0.219 344 A C 2.128 179.674 177.584 -0.064 0.000 1.176 344 A CA 1.292 53.280 52.037 -0.083 0.000 0.631 344 A CB -0.480 18.467 19.000 -0.089 0.000 0.814 344 A HN 0.188 nan 8.150 nan 0.000 0.446 345 I N -1.160 119.381 120.570 -0.048 0.000 2.233 345 I HA -0.160 4.009 4.170 -0.002 0.000 0.243 345 I C 2.465 178.562 176.117 -0.033 0.000 1.093 345 I CA 1.702 62.981 61.300 -0.035 0.000 1.380 345 I CB -0.900 37.085 38.000 -0.026 0.000 1.067 345 I HN 0.191 nan 8.210 nan 0.000 0.413 346 T N 0.449 114.983 114.554 -0.034 0.000 2.904 346 T HA 0.054 4.402 4.350 -0.002 0.000 0.267 346 T C 0.944 175.623 174.700 -0.034 0.000 1.059 346 T CA 1.144 63.226 62.100 -0.030 0.000 1.137 346 T CB -0.254 68.597 68.868 -0.029 0.000 0.879 346 T HN 0.532 nan 8.240 nan 0.000 0.467 347 G N 0.215 108.988 108.800 -0.045 0.000 2.971 347 G HA2 0.636 4.594 3.960 -0.002 0.000 0.235 347 G HA3 0.636 4.594 3.960 -0.002 0.000 0.235 347 G C -0.553 174.311 174.900 -0.061 0.000 1.351 347 G CA -0.685 44.384 45.100 -0.051 0.000 1.039 347 G HN 0.483 nan 8.290 nan 0.000 0.563 348 R N -1.166 119.292 120.500 -0.071 0.000 2.368 348 R HA 0.627 4.966 4.340 -0.002 0.000 0.302 348 R C 0.181 176.401 176.300 -0.133 0.000 1.002 348 R CA -0.115 55.933 56.100 -0.087 0.000 0.929 348 R CB 0.235 30.491 30.300 -0.073 0.000 1.073 348 R HN 1.685 nan 8.270 nan 0.000 0.464 349 I N 0.269 120.739 120.570 -0.167 0.000 2.321 349 I HA 0.666 4.834 4.170 -0.002 0.000 0.291 349 I C -2.028 173.839 176.117 -0.418 0.000 0.998 349 I CA -2.419 58.713 61.300 -0.280 0.000 1.227 349 I CB 1.341 39.191 38.000 -0.250 0.000 1.368 349 I HN 0.776 nan 8.210 nan 0.000 0.466 350 P HA 0.300 nan 4.420 nan 0.000 0.275 350 P C 0.933 178.067 177.300 -0.277 0.000 1.310 350 P CA 0.242 63.040 63.100 -0.503 0.000 0.904 350 P CB 0.569 31.857 31.700 -0.688 0.000 1.381 351 E N 0.346 120.425 120.200 -0.200 0.000 2.077 351 E HA -0.094 4.255 4.350 -0.002 0.000 0.193 351 E C 1.837 178.369 176.600 -0.114 0.000 0.989 351 E CA 1.494 57.816 56.400 -0.130 0.000 0.800 351 E CB -0.597 29.047 29.700 -0.092 0.000 0.746 351 E HN 0.129 nan 8.360 nan 0.000 0.452 352 S N 0.072 115.702 115.700 -0.117 0.000 2.561 352 S HA 0.068 4.537 4.470 -0.002 0.000 0.225 352 S C 0.518 175.058 174.600 -0.099 0.000 0.977 352 S CA 0.118 58.262 58.200 -0.094 0.000 0.926 352 S CB -0.038 63.112 63.200 -0.085 0.000 0.769 352 S HN 0.119 nan 8.310 nan 0.000 0.533 353 L N 1.439 122.586 121.223 -0.126 0.000 2.349 353 L HA 0.354 4.693 4.340 -0.002 0.000 0.275 353 L C 1.535 178.342 176.870 -0.105 0.000 1.115 353 L CA -0.364 54.401 54.840 -0.126 0.000 0.820 353 L CB 0.666 42.625 42.059 -0.167 0.000 1.135 353 L HN 0.040 nan 8.230 nan 0.000 0.445 354 R N 1.974 122.420 120.500 -0.089 0.000 2.062 354 R HA 0.007 4.346 4.340 -0.002 0.000 0.226 354 R C 0.184 176.438 176.300 -0.076 0.000 1.125 354 R CA 1.229 57.286 56.100 -0.072 0.000 0.966 354 R CB 0.240 30.506 30.300 -0.058 0.000 0.861 354 R HN 0.683 nan 8.270 nan 0.000 0.433 355 N N -0.642 118.005 118.700 -0.088 0.000 2.723 355 N HA 0.148 4.887 4.740 -0.002 0.000 0.290 355 N C -1.772 173.660 175.510 -0.130 0.000 1.882 355 N CA -0.321 52.674 53.050 -0.092 0.000 0.851 355 N CB 1.474 39.919 38.487 -0.071 0.000 1.234 355 N HN 0.113 nan 8.380 nan 0.000 0.491 356 C N 1.624 120.837 119.300 -0.146 0.000 2.482 356 C HA 0.298 4.757 4.460 -0.002 0.000 0.378 356 C C 1.728 176.600 174.990 -0.196 0.000 1.284 356 C CA -0.486 58.422 59.018 -0.184 0.000 1.826 356 C CB -0.910 26.709 27.740 -0.202 0.000 2.473 356 C HN 0.562 nan 8.230 nan 0.000 0.562 357 V N 4.362 124.112 119.914 -0.274 0.000 3.514 357 V HA 0.314 4.432 4.120 -0.002 0.000 0.301 357 V C 0.580 176.527 176.094 -0.245 0.000 1.346 357 V CA 0.565 62.661 62.300 -0.339 0.000 1.156 357 V CB -0.857 30.514 31.823 -0.754 0.000 1.029 357 V HN 0.942 nan 8.190 nan 0.000 0.428 358 N N 0.111 118.715 118.700 -0.160 0.000 2.711 358 N HA 0.207 4.945 4.740 -0.002 0.000 0.263 358 N C -0.491 175.026 175.510 0.011 0.000 1.667 358 N CA -0.441 52.570 53.050 -0.064 0.000 0.785 358 N CB 0.319 38.780 38.487 -0.044 0.000 1.231 358 N HN 0.432 nan 8.380 nan 0.000 0.503 359 K N 1.309 121.712 120.400 0.005 0.000 2.715 359 K HA 0.040 4.359 4.320 -0.002 0.000 0.248 359 K C 0.133 176.787 176.600 0.090 0.000 1.276 359 K CA 0.036 56.362 56.287 0.064 0.000 1.209 359 K CB -0.013 32.502 32.500 0.025 0.000 1.509 359 K HN 0.527 nan 8.250 nan 0.000 0.261 360 E N 1.232 121.500 120.200 0.114 0.000 3.385 360 E HA 0.059 4.408 4.350 -0.002 0.000 0.206 360 E C -0.651 176.039 176.600 0.149 0.000 0.997 360 E CA -0.616 55.849 56.400 0.107 0.000 1.278 360 E CB 0.003 29.745 29.700 0.070 0.000 1.165 360 E HN 0.223 nan 8.360 nan 0.000 0.452 361 F N 1.524 121.500 119.950 0.043 0.000 2.375 361 F HA 0.433 4.959 4.527 -0.002 0.000 0.333 361 F C 0.270 176.187 175.800 0.194 0.000 1.104 361 F CA -0.521 57.523 58.000 0.073 0.000 1.149 361 F CB 0.367 39.369 39.000 0.004 0.000 1.190 361 F HN 0.138 nan 8.300 nan 0.000 0.533 362 F N 0.000 119.349 119.950 -1.002 0.000 2.286 362 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 362 F CA 0.000 57.585 58.000 -0.692 0.000 1.383 362 F CB 0.000 38.605 39.000 -0.658 0.000 1.145 362 F HN 0.000 nan 8.300 nan 0.000 0.574