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 1i48_1_D DATA FIRST_RESID 50 DATA SEQUENCE YASFLNSDGS VAIHAGERLG RGIVTDAITT PVVNTSAYFF NKTSELIDFK DATA SEQUENCE EKRRASFEYG RYGNPTTVVL EEKISALEGA ESTLLMASGM CASTVMLLAL DATA SEQUENCE VPAGGHIVTT TDCYRKTRIF IETILPKMGI TATVIDPADV GALELALNQK DATA SEQUENCE KVNLFFTESP TNPFLRCVDI ELVSKLCHEK GALVCIDGTF ATPLNQKALA DATA SEQUENCE LGADLVLHSA TKFLGGHNDV LAGCISGPLK LVSEIRNLHH ILGGALNPNA DATA SEQUENCE AYLIIRGMKT LHLRVQQQNS TALRMAEILE AHPKVRHVYY PGLQSHPEHH DATA SEQUENCE IAKKQMTGFG GAVSFEVDGD LLTTAKFVDA LKIPYIAPSF GGCESIVDQP DATA SEQUENCE AIMSYWDLSQ SDRAKYGIMD NLVRFSFGVE DFDDLKADIL QALDSI 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 50 Y HA 0.000 nan 4.550 nan 0.000 0.201 50 Y C 0.000 175.890 175.900 -0.017 0.000 1.272 50 Y CA 0.000 58.087 58.100 -0.022 0.000 1.940 50 Y CB 0.000 38.435 38.460 -0.042 0.000 1.050 51 A N 0.815 123.490 122.820 -0.242 0.000 2.311 51 A HA 0.583 4.903 4.320 -0.000 0.000 0.334 51 A C 0.870 178.382 177.584 -0.120 0.000 1.139 51 A CA 0.179 52.021 52.037 -0.325 0.000 0.830 51 A CB 0.948 19.638 19.000 -0.516 0.000 1.234 51 A HN 0.820 nan 8.150 nan 0.000 0.483 52 S N 0.177 115.887 115.700 0.017 0.000 2.427 52 S HA -0.040 4.430 4.470 -0.000 0.000 0.224 52 S C 1.394 176.051 174.600 0.096 0.000 1.047 52 S CA 1.170 59.412 58.200 0.071 0.000 0.953 52 S CB -0.769 62.498 63.200 0.111 0.000 0.824 52 S HN 1.123 nan 8.310 nan 0.000 0.502 53 F N 1.255 121.185 119.950 -0.035 0.000 2.802 53 F HA 0.527 5.054 4.527 -0.000 0.000 0.300 53 F C 0.175 175.970 175.800 -0.009 0.000 1.168 53 F CA -0.607 57.378 58.000 -0.025 0.000 1.433 53 F CB -0.320 38.656 39.000 -0.039 0.000 1.115 53 F HN 0.026 nan 8.300 nan 0.000 0.582 54 L N 1.666 122.611 121.223 -0.463 0.000 2.333 54 L HA 0.415 4.755 4.340 -0.000 0.000 0.280 54 L C 0.118 176.899 176.870 -0.149 0.000 1.004 54 L CA -0.456 54.173 54.840 -0.351 0.000 0.820 54 L CB 1.618 43.405 42.059 -0.453 0.000 1.247 54 L HN 0.061 nan 8.230 nan 0.000 0.416 55 N N -0.023 118.625 118.700 -0.086 0.000 2.272 55 N HA 0.007 4.747 4.740 -0.000 0.000 0.228 55 N C 0.310 175.794 175.510 -0.044 0.000 1.206 55 N CA 0.058 53.079 53.050 -0.048 0.000 0.855 55 N CB 1.028 39.500 38.487 -0.025 0.000 1.248 55 N HN 0.545 nan 8.380 nan 0.000 0.476 56 S N 0.957 116.628 115.700 -0.049 0.000 2.562 56 S HA 0.177 4.647 4.470 -0.000 0.000 0.275 56 S C 0.670 175.220 174.600 -0.084 0.000 1.281 56 S CA -0.329 57.841 58.200 -0.049 0.000 1.045 56 S CB 1.539 64.720 63.200 -0.031 0.000 0.962 56 S HN -0.068 nan 8.310 nan 0.000 0.503 57 D N 4.189 124.538 120.400 -0.086 0.000 2.106 57 D HA -0.049 4.591 4.640 -0.000 0.000 0.191 57 D C 2.137 178.312 176.300 -0.210 0.000 0.997 57 D CA 2.010 55.939 54.000 -0.119 0.000 0.834 57 D CB -1.044 39.701 40.800 -0.092 0.000 0.956 57 D HN 0.793 nan 8.370 nan 0.000 0.448 58 G N 0.234 108.861 108.800 -0.289 0.000 2.574 58 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.220 58 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.220 58 G C 1.844 176.402 174.900 -0.570 0.000 1.173 58 G CA 1.697 46.323 45.100 -0.790 0.000 0.772 58 G HN 0.299 nan 8.290 nan 0.000 0.585 59 S N -0.098 115.445 115.700 -0.261 0.000 2.383 59 S HA -0.128 4.342 4.470 -0.000 0.000 0.229 59 S C 2.463 177.018 174.600 -0.075 0.000 1.030 59 S CA 1.238 59.383 58.200 -0.093 0.000 1.002 59 S CB -0.270 62.905 63.200 -0.041 0.000 0.829 59 S HN 0.227 nan 8.310 nan 0.000 0.467 60 V N 2.025 121.857 119.914 -0.136 0.000 2.244 60 V HA -0.157 3.963 4.120 -0.000 0.000 0.244 60 V C 2.670 178.653 176.094 -0.185 0.000 1.042 60 V CA 1.620 63.833 62.300 -0.146 0.000 1.006 60 V CB -1.329 30.401 31.823 -0.155 0.000 0.641 60 V HN 0.541 nan 8.190 nan 0.000 0.446 61 A N -0.598 122.096 122.820 -0.211 0.000 2.148 61 A HA -0.215 4.105 4.320 -0.000 0.000 0.222 61 A C 2.107 179.578 177.584 -0.188 0.000 1.161 61 A CA 2.101 54.020 52.037 -0.196 0.000 0.662 61 A CB -0.611 18.273 19.000 -0.193 0.000 0.799 61 A HN 0.596 nan 8.150 nan 0.000 0.466 62 I N -2.981 117.465 120.570 -0.207 0.000 2.556 62 I HA -0.037 4.133 4.170 -0.000 0.000 0.251 62 I C 1.920 177.833 176.117 -0.340 0.000 1.105 62 I CA 0.965 62.110 61.300 -0.259 0.000 1.436 62 I CB -0.107 37.726 38.000 -0.279 0.000 1.139 62 I HN 0.343 nan 8.210 nan 0.000 0.438 63 H N 0.305 119.331 119.070 -0.073 0.000 2.705 63 H HA 0.402 4.958 4.556 -0.000 0.000 0.269 63 H C 0.865 176.156 175.328 -0.062 0.000 0.998 63 H CA -0.012 56.026 56.048 -0.017 0.000 1.193 63 H CB 0.297 30.086 29.762 0.045 0.000 1.485 63 H HN 0.177 nan 8.280 nan 0.000 0.521 64 A N 1.081 123.803 122.820 -0.163 0.000 2.566 64 A HA 0.354 4.674 4.320 -0.000 0.000 0.245 64 A C 1.528 178.906 177.584 -0.343 0.000 1.056 64 A CA 0.784 52.475 52.037 -0.578 0.000 0.757 64 A CB -0.826 17.845 19.000 -0.548 0.000 0.979 64 A HN 0.694 nan 8.150 nan 0.000 0.508 65 G N 1.843 110.453 108.800 -0.316 0.000 2.198 65 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.260 65 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.260 65 G C 0.238 175.192 174.900 0.090 0.000 1.025 65 G CA 1.041 46.144 45.100 0.005 0.000 0.769 65 G HN 0.914 nan 8.290 nan 0.000 0.507 66 E N -2.151 118.147 120.200 0.165 0.000 3.902 66 E HA 0.150 4.500 4.350 -0.000 0.000 0.247 66 E C 2.055 178.784 176.600 0.215 0.000 1.284 66 E CA -0.096 56.397 56.400 0.155 0.000 1.773 66 E CB -0.071 29.689 29.700 0.101 0.000 1.684 66 E HN 0.079 nan 8.360 nan 0.000 0.762 67 R N 1.743 122.423 120.500 0.300 0.000 2.159 67 R HA -0.188 4.152 4.340 -0.000 0.000 0.252 67 R C 1.984 178.410 176.300 0.211 0.000 1.144 67 R CA 1.809 58.087 56.100 0.296 0.000 0.961 67 R CB -0.852 29.622 30.300 0.290 0.000 0.877 67 R HN 0.201 nan 8.270 nan 0.000 0.444 68 L N -2.190 119.168 121.223 0.225 0.000 1.971 68 L HA 0.154 4.494 4.340 -0.000 0.000 0.208 68 L C 1.453 178.387 176.870 0.108 0.000 1.083 68 L CA 1.188 56.111 54.840 0.137 0.000 0.753 68 L CB -0.593 41.517 42.059 0.084 0.000 0.893 68 L HN 0.433 nan 8.230 nan 0.000 0.436 69 G N -2.137 106.737 108.800 0.123 0.000 2.725 69 G HA2 0.526 4.486 3.960 -0.000 0.000 0.288 69 G HA3 0.526 4.486 3.960 -0.000 0.000 0.288 69 G C -0.280 174.683 174.900 0.106 0.000 1.399 69 G CA -0.471 44.686 45.100 0.095 0.000 0.859 69 G HN 0.008 nan 8.290 nan 0.000 0.479 70 R N -1.253 119.298 120.500 0.085 0.000 2.555 70 R HA 0.262 4.602 4.340 -0.000 0.000 0.312 70 R C 1.389 177.737 176.300 0.080 0.000 0.938 70 R CA 0.668 56.820 56.100 0.086 0.000 1.112 70 R CB 0.903 31.251 30.300 0.080 0.000 1.535 70 R HN 1.317 nan 8.270 nan 0.000 0.525 71 G N 1.530 110.370 108.800 0.067 0.000 2.187 71 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.261 71 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.261 71 G C 0.390 175.330 174.900 0.066 0.000 1.000 71 G CA 0.617 45.754 45.100 0.060 0.000 0.718 71 G HN 0.376 nan 8.290 nan 0.000 0.519 72 I N 0.598 121.205 120.570 0.062 0.000 4.390 72 I HA 0.146 4.316 4.170 -0.000 0.000 0.334 72 I C 1.083 177.226 176.117 0.043 0.000 1.379 72 I CA 0.427 61.761 61.300 0.055 0.000 1.197 72 I CB 0.524 38.558 38.000 0.057 0.000 1.396 72 I HN 0.301 nan 8.210 nan 0.000 0.511 73 V N 2.437 122.376 119.914 0.043 0.000 4.207 73 V HA -0.233 3.887 4.120 -0.000 0.000 0.498 73 V C 0.055 176.168 176.094 0.033 0.000 0.914 73 V CA 1.314 63.636 62.300 0.037 0.000 1.956 73 V CB -2.122 29.719 31.823 0.030 0.000 2.233 73 V HN 0.705 nan 8.190 nan 0.000 0.505 74 T N 0.595 115.170 114.554 0.034 0.000 2.977 74 T HA 0.513 4.863 4.350 -0.000 0.000 0.345 74 T C -0.222 174.497 174.700 0.032 0.000 1.562 74 T CA -0.254 61.864 62.100 0.030 0.000 1.090 74 T CB 1.734 70.620 68.868 0.029 0.000 1.383 74 T HN 0.746 nan 8.240 nan 0.000 0.484 75 D N 0.173 120.589 120.400 0.027 0.000 2.319 75 D HA 0.393 5.033 4.640 -0.000 0.000 0.230 75 D C 0.783 177.102 176.300 0.032 0.000 1.094 75 D CA -0.352 53.665 54.000 0.028 0.000 0.856 75 D CB -0.288 40.524 40.800 0.021 0.000 0.915 75 D HN 0.849 nan 8.370 nan 0.000 0.517 76 A N 0.117 122.957 122.820 0.034 0.000 2.316 76 A HA 0.457 4.777 4.320 -0.000 0.000 0.284 76 A C 1.099 178.714 177.584 0.053 0.000 1.115 76 A CA -0.635 51.424 52.037 0.037 0.000 0.812 76 A CB 0.442 19.460 19.000 0.029 0.000 1.064 76 A HN 0.097 nan 8.150 nan 0.000 0.489 77 I N 0.819 121.423 120.570 0.057 0.000 2.286 77 I HA -0.085 4.085 4.170 -0.000 0.000 0.245 77 I C 1.877 178.040 176.117 0.078 0.000 1.104 77 I CA 1.752 63.095 61.300 0.071 0.000 1.397 77 I CB -0.223 37.817 38.000 0.067 0.000 1.072 77 I HN 0.813 nan 8.210 nan 0.000 0.417 78 T N -1.999 112.605 114.554 0.083 0.000 2.847 78 T HA 0.225 4.575 4.350 -0.000 0.000 0.279 78 T C 0.304 175.079 174.700 0.126 0.000 0.984 78 T CA -0.598 61.574 62.100 0.120 0.000 0.988 78 T CB 1.021 70.000 68.868 0.185 0.000 1.040 78 T HN -0.053 nan 8.240 nan 0.000 0.528 79 T N 4.175 118.839 114.554 0.184 0.000 2.794 79 T HA 0.407 4.757 4.350 -0.000 0.000 0.296 79 T C -2.213 172.557 174.700 0.118 0.000 0.949 79 T CA -0.785 61.405 62.100 0.151 0.000 1.101 79 T CB 0.665 69.629 68.868 0.159 0.000 0.905 79 T HN 0.583 nan 8.240 nan 0.000 0.516 80 P HA 0.171 nan 4.420 nan 0.000 0.271 80 P C -0.744 176.513 177.300 -0.072 0.000 1.216 80 P CA -0.362 62.709 63.100 -0.048 0.000 0.776 80 P CB 0.581 32.265 31.700 -0.027 0.000 0.881 81 V N 4.135 123.950 119.914 -0.165 0.000 2.353 81 V HA 0.070 4.190 4.120 -0.000 0.000 0.264 81 V C 0.616 176.645 176.094 -0.108 0.000 1.049 81 V CA -0.495 61.716 62.300 -0.149 0.000 0.896 81 V CB 1.040 32.713 31.823 -0.249 0.000 1.025 81 V HN 0.259 nan 8.190 nan 0.000 0.475 82 V N 5.590 125.455 119.914 -0.081 0.000 2.368 82 V HA 0.258 4.378 4.120 -0.000 0.000 0.266 82 V C 0.619 176.645 176.094 -0.113 0.000 1.045 82 V CA -0.388 61.858 62.300 -0.089 0.000 0.899 82 V CB 0.848 32.625 31.823 -0.077 0.000 1.006 82 V HN 0.808 nan 8.190 nan 0.000 0.470 83 N N 3.404 122.031 118.700 -0.122 0.000 3.234 83 N HA 0.193 4.933 4.740 -0.000 0.000 0.272 83 N C -0.139 175.265 175.510 -0.176 0.000 1.254 83 N CA 0.090 53.059 53.050 -0.135 0.000 1.087 83 N CB 1.306 39.726 38.487 -0.112 0.000 1.356 83 N HN 0.636 nan 8.380 nan 0.000 0.511 84 T N -0.954 113.451 114.554 -0.249 0.000 2.887 84 T HA 0.243 4.593 4.350 -0.000 0.000 0.288 84 T C 1.205 175.645 174.700 -0.433 0.000 1.021 84 T CA -0.493 61.395 62.100 -0.354 0.000 1.000 84 T CB 1.099 69.663 68.868 -0.507 0.000 1.034 84 T HN 0.267 nan 8.240 nan 0.000 0.467 85 S N 2.149 117.595 115.700 -0.422 0.000 2.517 85 S HA 0.616 5.086 4.470 -0.000 0.000 0.214 85 S C 0.562 174.736 174.600 -0.709 0.000 0.991 85 S CA 0.305 58.219 58.200 -0.477 0.000 0.906 85 S CB 0.015 63.022 63.200 -0.322 0.000 0.789 85 S HN 1.055 nan 8.310 nan 0.000 0.513 86 A N -0.187 122.222 122.820 -0.684 0.000 2.564 86 A HA 0.703 5.023 4.320 -0.000 0.000 0.291 86 A C -2.225 174.911 177.584 -0.748 0.000 1.102 86 A CA -0.913 50.761 52.037 -0.605 0.000 0.660 86 A CB 0.447 19.312 19.000 -0.225 0.000 1.283 86 A HN 0.351 nan 8.150 nan 0.000 0.430 87 Y N -0.036 120.201 120.300 -0.105 0.000 2.391 87 Y HA 0.567 5.117 4.550 -0.000 0.000 0.341 87 Y C 0.013 175.762 175.900 -0.250 0.000 0.965 87 Y CA -0.754 57.227 58.100 -0.198 0.000 1.067 87 Y CB 1.433 39.715 38.460 -0.297 0.000 1.199 87 Y HN 0.763 nan 8.280 nan 0.000 0.450 88 F N 0.564 120.431 119.950 -0.139 0.000 2.362 88 F HA 0.872 5.399 4.527 -0.000 0.000 0.311 88 F C -1.362 174.217 175.800 -0.369 0.000 1.161 88 F CA -1.499 56.443 58.000 -0.096 0.000 1.085 88 F CB 0.657 39.654 39.000 -0.006 0.000 1.311 88 F HN 0.168 nan 8.300 nan 0.000 0.524 89 F N 0.221 120.283 119.950 0.186 0.000 2.577 89 F HA 0.401 4.928 4.527 -0.000 0.000 0.318 89 F C 0.984 176.952 175.800 0.281 0.000 1.065 89 F CA -0.965 57.074 58.000 0.065 0.000 0.929 89 F CB 1.465 40.501 39.000 0.060 0.000 1.237 89 F HN 0.464 nan 8.300 nan 0.000 0.468 90 N N 1.059 119.967 118.700 0.347 0.000 2.216 90 N HA -0.059 4.681 4.740 -0.000 0.000 0.183 90 N C -0.435 175.211 175.510 0.227 0.000 1.017 90 N CA 1.037 54.269 53.050 0.302 0.000 0.861 90 N CB 0.121 38.731 38.487 0.205 0.000 0.986 90 N HN 0.619 nan 8.380 nan 0.000 0.428 91 K N -2.148 118.378 120.400 0.210 0.000 2.578 91 K HA 0.342 4.662 4.320 -0.000 0.000 0.269 91 K C 0.359 177.025 176.600 0.111 0.000 0.941 91 K CA -0.588 55.783 56.287 0.140 0.000 0.847 91 K CB 0.811 33.372 32.500 0.101 0.000 1.397 91 K HN -0.305 nan 8.250 nan 0.000 0.422 92 T N -0.135 114.456 114.554 0.063 0.000 2.649 92 T HA -0.340 4.010 4.350 -0.000 0.000 0.268 92 T C 1.961 176.668 174.700 0.011 0.000 1.036 92 T CA 2.476 64.582 62.100 0.010 0.000 1.157 92 T CB -0.695 68.176 68.868 0.005 0.000 0.861 92 T HN 0.796 nan 8.240 nan 0.000 0.445 93 S N 1.888 117.609 115.700 0.035 0.000 2.380 93 S HA -0.285 4.185 4.470 -0.000 0.000 0.229 93 S C 1.935 176.569 174.600 0.056 0.000 1.043 93 S CA 1.743 59.966 58.200 0.037 0.000 1.038 93 S CB -0.579 62.647 63.200 0.043 0.000 0.872 93 S HN 0.671 nan 8.310 nan 0.000 0.456 94 E N 0.648 120.903 120.200 0.092 0.000 2.047 94 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 94 E C 2.121 178.818 176.600 0.162 0.000 0.987 94 E CA 1.121 57.612 56.400 0.151 0.000 0.799 94 E CB -0.351 29.476 29.700 0.211 0.000 0.752 94 E HN 0.470 nan 8.360 nan 0.000 0.449 95 L N 1.388 122.623 121.223 0.019 0.000 2.081 95 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 95 L C 1.962 178.785 176.870 -0.078 0.000 1.080 95 L CA 1.583 56.218 54.840 -0.342 0.000 0.754 95 L CB -0.359 41.324 42.059 -0.627 0.000 0.893 95 L HN 0.139 nan 8.230 nan 0.000 0.433 96 I N -0.599 119.952 120.570 -0.031 0.000 2.142 96 I HA -0.283 3.886 4.170 -0.000 0.000 0.240 96 I C 2.141 178.271 176.117 0.021 0.000 1.078 96 I CA 1.446 62.738 61.300 -0.013 0.000 1.343 96 I CB -0.453 37.541 38.000 -0.010 0.000 1.046 96 I HN 0.267 nan 8.210 nan 0.000 0.405 97 D N 0.554 120.991 120.400 0.061 0.000 2.126 97 D HA -0.271 4.369 4.640 -0.000 0.000 0.190 97 D C 1.893 178.250 176.300 0.095 0.000 1.001 97 D CA 1.532 55.575 54.000 0.072 0.000 0.841 97 D CB -0.489 40.370 40.800 0.098 0.000 0.949 97 D HN 0.297 nan 8.370 nan 0.000 0.446 98 F N 1.790 121.770 119.950 0.050 0.000 2.069 98 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 98 F C 1.954 177.774 175.800 0.033 0.000 1.113 98 F CA 1.413 59.458 58.000 0.075 0.000 1.214 98 F CB -0.085 39.047 39.000 0.221 0.000 0.978 98 F HN -0.231 nan 8.300 nan 0.000 0.474 99 K N 0.573 120.828 120.400 -0.242 0.000 2.211 99 K HA -0.147 4.173 4.320 -0.000 0.000 0.204 99 K C 1.598 178.034 176.600 -0.272 0.000 1.047 99 K CA 1.335 57.411 56.287 -0.351 0.000 0.935 99 K CB -0.430 32.003 32.500 -0.110 0.000 0.728 99 K HN 0.518 nan 8.250 nan 0.000 0.452 100 E N 0.630 120.729 120.200 -0.168 0.000 2.465 100 E HA -0.016 4.334 4.350 -0.000 0.000 0.191 100 E C -0.464 176.061 176.600 -0.125 0.000 1.053 100 E CA -0.081 56.248 56.400 -0.117 0.000 0.869 100 E CB 0.248 29.912 29.700 -0.060 0.000 0.977 100 E HN -0.043 nan 8.360 nan 0.000 0.483 101 K N 0.224 120.507 120.400 -0.195 0.000 3.162 101 K HA -0.196 4.123 4.320 -0.000 0.000 0.268 101 K C 0.507 177.069 176.600 -0.064 0.000 1.062 101 K CA 0.342 56.535 56.287 -0.157 0.000 0.769 101 K CB -1.260 31.160 32.500 -0.134 0.000 1.274 101 K HN 0.109 nan 8.250 nan 0.000 0.478 102 R N -0.949 119.539 120.500 -0.021 0.000 2.469 102 R HA 0.204 4.544 4.340 -0.000 0.000 0.250 102 R C 0.661 176.993 176.300 0.052 0.000 0.909 102 R CA -0.155 55.953 56.100 0.014 0.000 1.050 102 R CB 0.747 31.057 30.300 0.017 0.000 1.256 102 R HN 0.203 nan 8.270 nan 0.000 0.550 103 R N -0.114 120.452 120.500 0.109 0.000 2.888 103 R HA 0.633 4.972 4.340 -0.000 0.000 0.264 103 R C -1.768 174.657 176.300 0.210 0.000 1.045 103 R CA -0.523 55.669 56.100 0.152 0.000 0.962 103 R CB 1.993 32.418 30.300 0.208 0.000 1.210 103 R HN 0.018 nan 8.270 nan 0.000 0.479 104 A N 1.071 123.957 122.820 0.109 0.000 2.318 104 A HA 0.690 5.010 4.320 -0.000 0.000 0.324 104 A C -1.038 176.462 177.584 -0.141 0.000 1.170 104 A CA -0.364 51.689 52.037 0.027 0.000 0.810 104 A CB 1.600 20.557 19.000 -0.072 0.000 1.198 104 A HN 0.574 nan 8.150 nan 0.000 0.484 105 S N 0.439 115.972 115.700 -0.277 0.000 2.622 105 S HA 0.480 4.950 4.470 -0.000 0.000 0.275 105 S C -0.542 173.682 174.600 -0.626 0.000 1.112 105 S CA -0.498 57.333 58.200 -0.615 0.000 0.837 105 S CB 0.182 62.876 63.200 -0.842 0.000 1.082 105 S HN 0.574 nan 8.310 nan 0.000 0.456 106 F N 1.652 121.265 119.950 -0.563 0.000 2.569 106 F HA 0.332 4.859 4.527 -0.000 0.000 0.295 106 F C 1.978 177.737 175.800 -0.069 0.000 1.115 106 F CA 0.772 58.562 58.000 -0.351 0.000 1.450 106 F CB 0.023 38.591 39.000 -0.719 0.000 1.107 106 F HN 0.910 nan 8.300 nan 0.000 0.563 107 E N -0.749 119.429 120.200 -0.038 0.000 4.234 107 E HA -0.386 3.964 4.350 -0.000 0.000 0.187 107 E C -0.364 176.515 176.600 0.464 0.000 1.237 107 E CA 1.694 58.234 56.400 0.235 0.000 2.362 107 E CB -1.156 28.857 29.700 0.522 0.000 1.813 107 E HN 0.359 nan 8.360 nan 0.000 0.402 108 Y N -0.505 119.918 120.300 0.206 0.000 2.536 108 Y HA 0.532 5.082 4.550 -0.000 0.000 0.347 108 Y C 0.994 176.924 175.900 0.050 0.000 1.000 108 Y CA 0.215 58.255 58.100 -0.100 0.000 1.051 108 Y CB 1.915 39.881 38.460 -0.825 0.000 1.259 108 Y HN 0.149 nan 8.280 nan 0.000 0.468 109 G N 2.529 111.063 108.800 -0.444 0.000 2.450 109 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 109 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 109 G C 1.444 176.315 174.900 -0.050 0.000 1.130 109 G CA 0.754 45.731 45.100 -0.205 0.000 0.760 109 G HN 0.639 nan 8.290 nan 0.000 0.557 110 R N -0.864 119.604 120.500 -0.054 0.000 2.235 110 R HA 0.003 4.343 4.340 -0.000 0.000 0.213 110 R C 1.043 177.529 176.300 0.311 0.000 1.059 110 R CA 0.503 56.676 56.100 0.122 0.000 0.997 110 R CB -0.078 30.316 30.300 0.157 0.000 0.884 110 R HN 0.444 nan 8.270 nan 0.000 0.462 111 Y N -0.902 119.482 120.300 0.140 0.000 2.468 111 Y HA 0.415 4.965 4.550 -0.000 0.000 0.268 111 Y C 0.987 177.088 175.900 0.334 0.000 1.177 111 Y CA -0.025 58.040 58.100 -0.057 0.000 1.265 111 Y CB 0.499 38.859 38.460 -0.167 0.000 1.103 111 Y HN 0.186 nan 8.280 nan 0.000 0.522 112 G N 0.129 109.201 108.800 0.453 0.000 2.369 112 G HA2 0.159 4.119 3.960 -0.000 0.000 0.295 112 G HA3 0.159 4.119 3.960 -0.000 0.000 0.295 112 G C -1.857 173.047 174.900 0.006 0.000 1.298 112 G CA -0.936 44.423 45.100 0.431 0.000 0.940 112 G HN 0.110 nan 8.290 nan 0.000 0.536 113 N N -0.100 118.413 118.700 -0.312 0.000 2.647 113 N HA 0.352 5.092 4.740 -0.000 0.000 0.259 113 N C -2.174 173.028 175.510 -0.513 0.000 1.098 113 N CA -0.740 51.924 53.050 -0.644 0.000 0.984 113 N CB 2.763 41.139 38.487 -0.187 0.000 1.683 113 N HN 0.199 nan 8.380 nan 0.000 0.501 114 P HA -0.114 nan 4.420 nan 0.000 0.215 114 P C 1.295 178.595 177.300 0.001 0.000 1.157 114 P CA 1.640 64.692 63.100 -0.079 0.000 0.868 114 P CB 0.164 31.839 31.700 -0.043 0.000 0.788 115 T N -0.885 113.650 114.554 -0.033 0.000 2.833 115 T HA -0.087 4.263 4.350 -0.000 0.000 0.269 115 T C 1.772 176.493 174.700 0.034 0.000 1.054 115 T CA 1.982 64.094 62.100 0.019 0.000 1.135 115 T CB -0.696 68.179 68.868 0.012 0.000 0.869 115 T HN 0.187 nan 8.240 nan 0.000 0.466 116 T N 1.602 116.165 114.554 0.015 0.000 2.770 116 T HA -0.063 4.287 4.350 -0.000 0.000 0.258 116 T C 2.158 176.894 174.700 0.060 0.000 1.039 116 T CA 1.409 63.531 62.100 0.036 0.000 1.143 116 T CB -0.537 68.356 68.868 0.041 0.000 0.866 116 T HN 0.422 nan 8.240 nan 0.000 0.428 117 V N 1.144 121.121 119.914 0.105 0.000 2.439 117 V HA -0.191 3.929 4.120 -0.000 0.000 0.253 117 V C 2.289 178.427 176.094 0.074 0.000 1.074 117 V CA 1.600 63.974 62.300 0.124 0.000 1.076 117 V CB -1.674 30.271 31.823 0.203 0.000 0.664 117 V HN 0.311 nan 8.190 nan 0.000 0.461 118 V N 0.403 120.355 119.914 0.063 0.000 2.214 118 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 118 V C 2.549 178.643 176.094 -0.000 0.000 1.047 118 V CA 2.488 64.809 62.300 0.036 0.000 0.998 118 V CB -0.982 30.865 31.823 0.039 0.000 0.633 118 V HN 0.603 nan 8.190 nan 0.000 0.446 119 L N 0.097 121.316 121.223 -0.007 0.000 2.137 119 L HA -0.240 4.100 4.340 -0.000 0.000 0.213 119 L C 2.284 179.135 176.870 -0.032 0.000 1.085 119 L CA 2.103 56.922 54.840 -0.034 0.000 0.760 119 L CB -0.828 41.212 42.059 -0.030 0.000 0.893 119 L HN 0.439 nan 8.230 nan 0.000 0.434 120 E N -0.589 119.608 120.200 -0.005 0.000 2.017 120 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 120 E C 2.053 178.643 176.600 -0.017 0.000 0.997 120 E CA 1.626 58.025 56.400 -0.002 0.000 0.804 120 E CB -0.125 29.592 29.700 0.029 0.000 0.757 120 E HN 0.633 nan 8.360 nan 0.000 0.448 121 E N 0.595 120.789 120.200 -0.011 0.000 2.085 121 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 121 E C 2.098 178.639 176.600 -0.097 0.000 0.994 121 E CA 0.833 57.215 56.400 -0.029 0.000 0.801 121 E CB -0.074 29.627 29.700 0.000 0.000 0.743 121 E HN 0.115 nan 8.360 nan 0.000 0.453 122 K N 0.953 121.285 120.400 -0.113 0.000 1.987 122 K HA -0.191 4.129 4.320 -0.000 0.000 0.216 122 K C 2.202 178.712 176.600 -0.151 0.000 1.051 122 K CA 1.478 57.664 56.287 -0.168 0.000 0.942 122 K CB -0.194 32.225 32.500 -0.135 0.000 0.722 122 K HN 0.045 nan 8.250 nan 0.000 0.444 123 I N 0.637 121.144 120.570 -0.106 0.000 2.151 123 I HA -0.336 3.834 4.170 -0.000 0.000 0.243 123 I C 2.354 178.426 176.117 -0.074 0.000 1.080 123 I CA 1.198 62.442 61.300 -0.092 0.000 1.339 123 I CB -0.321 37.638 38.000 -0.068 0.000 1.039 123 I HN 0.204 nan 8.210 nan 0.000 0.409 124 S N 0.666 116.331 115.700 -0.058 0.000 2.372 124 S HA -0.288 4.182 4.470 -0.000 0.000 0.227 124 S C 2.243 176.813 174.600 -0.051 0.000 1.044 124 S CA 1.686 59.863 58.200 -0.037 0.000 1.050 124 S CB -0.480 62.706 63.200 -0.023 0.000 0.901 124 S HN 0.590 nan 8.310 nan 0.000 0.447 125 A N 1.322 124.082 122.820 -0.100 0.000 1.883 125 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 125 A C 2.150 179.675 177.584 -0.098 0.000 1.186 125 A CA 1.245 53.209 52.037 -0.121 0.000 0.624 125 A CB -0.805 18.016 19.000 -0.298 0.000 0.822 125 A HN 0.434 nan 8.150 nan 0.000 0.444 126 L N -0.584 120.570 121.223 -0.117 0.000 1.955 126 L HA -0.182 4.158 4.340 -0.000 0.000 0.213 126 L C 2.507 179.342 176.870 -0.058 0.000 1.072 126 L CA 1.720 56.501 54.840 -0.098 0.000 0.755 126 L CB -0.682 41.307 42.059 -0.116 0.000 0.888 126 L HN 0.394 nan 8.230 nan 0.000 0.432 127 E N 0.184 120.360 120.200 -0.039 0.000 2.463 127 E HA -0.094 4.256 4.350 -0.000 0.000 0.201 127 E C 1.123 177.723 176.600 0.000 0.000 1.045 127 E CA 0.749 57.150 56.400 0.001 0.000 0.872 127 E CB -0.354 29.370 29.700 0.039 0.000 0.797 127 E HN 0.604 nan 8.360 nan 0.000 0.538 128 G N 1.172 109.964 108.800 -0.013 0.000 2.338 128 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.296 128 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.296 128 G C 0.283 175.187 174.900 0.007 0.000 1.040 128 G CA 0.502 45.600 45.100 -0.003 0.000 1.004 128 G HN 0.495 nan 8.290 nan 0.000 0.509 129 A N -1.137 121.687 122.820 0.006 0.000 2.284 129 A HA 0.886 5.206 4.320 -0.000 0.000 0.317 129 A C 1.018 178.610 177.584 0.012 0.000 1.120 129 A CA 0.522 52.566 52.037 0.012 0.000 0.900 129 A CB 0.867 19.876 19.000 0.014 0.000 1.319 129 A HN 0.339 nan 8.150 nan 0.000 0.494 130 E N -0.801 119.407 120.200 0.012 0.000 2.076 130 E HA 0.067 4.417 4.350 -0.000 0.000 0.190 130 E C 0.423 177.031 176.600 0.013 0.000 0.979 130 E CA 1.103 57.511 56.400 0.013 0.000 0.807 130 E CB 0.161 29.867 29.700 0.010 0.000 0.761 130 E HN 0.632 nan 8.360 nan 0.000 0.454 131 S N -1.354 114.351 115.700 0.009 0.000 2.565 131 S HA 0.409 4.879 4.470 -0.000 0.000 0.269 131 S C -1.139 173.461 174.600 0.001 0.000 1.153 131 S CA -0.859 57.344 58.200 0.007 0.000 0.835 131 S CB 2.011 65.215 63.200 0.006 0.000 1.122 131 S HN -0.038 nan 8.310 nan 0.000 0.462 132 T N 2.413 116.966 114.554 -0.001 0.000 2.906 132 T HA 0.704 5.054 4.350 -0.000 0.000 0.295 132 T C -1.463 173.225 174.700 -0.018 0.000 1.061 132 T CA -0.481 61.614 62.100 -0.008 0.000 1.000 132 T CB 1.433 70.296 68.868 -0.008 0.000 1.103 132 T HN 0.775 nan 8.240 nan 0.000 0.486 133 L N 2.249 123.447 121.223 -0.042 0.000 2.354 133 L HA 0.821 5.161 4.340 -0.000 0.000 0.269 133 L C -1.932 174.879 176.870 -0.098 0.000 1.005 133 L CA -0.722 54.070 54.840 -0.081 0.000 0.819 133 L CB 1.498 43.477 42.059 -0.133 0.000 1.311 133 L HN 0.602 nan 8.230 nan 0.000 0.423 134 L N 4.644 125.799 121.223 -0.112 0.000 2.349 134 L HA 0.532 4.872 4.340 -0.000 0.000 0.278 134 L C -0.272 176.517 176.870 -0.135 0.000 0.996 134 L CA -0.151 54.634 54.840 -0.092 0.000 0.825 134 L CB 1.805 43.844 42.059 -0.033 0.000 1.243 134 L HN 0.731 nan 8.230 nan 0.000 0.412 135 M N 1.245 120.770 119.600 -0.126 0.000 2.474 135 M HA 0.491 4.971 4.480 -0.000 0.000 0.238 135 M C 1.137 177.434 176.300 -0.005 0.000 1.111 135 M CA 0.224 55.477 55.300 -0.079 0.000 1.025 135 M CB 0.886 33.435 32.600 -0.086 0.000 1.348 135 M HN 0.559 nan 8.290 nan 0.000 0.579 136 A N -0.594 122.242 122.820 0.027 0.000 2.178 136 A HA 0.388 4.708 4.320 -0.000 0.000 0.211 136 A C 0.287 177.858 177.584 -0.022 0.000 1.157 136 A CA 0.957 53.002 52.037 0.014 0.000 0.780 136 A CB -0.293 18.726 19.000 0.032 0.000 0.828 136 A HN 0.747 nan 8.150 nan 0.000 0.476 137 S N -3.927 111.749 115.700 -0.040 0.000 2.608 137 S HA 0.438 4.908 4.470 -0.000 0.000 0.285 137 S C 0.906 175.453 174.600 -0.089 0.000 1.108 137 S CA 0.302 58.461 58.200 -0.068 0.000 0.858 137 S CB 0.471 63.634 63.200 -0.062 0.000 1.077 137 S HN 0.973 nan 8.310 nan 0.000 0.450 138 G N 2.221 110.951 108.800 -0.116 0.000 2.574 138 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.220 138 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.220 138 G C 1.346 176.164 174.900 -0.137 0.000 1.173 138 G CA 1.661 46.681 45.100 -0.132 0.000 0.772 138 G HN 0.649 nan 8.290 nan 0.000 0.585 139 M N 0.246 119.767 119.600 -0.132 0.000 2.103 139 M HA -0.139 4.341 4.480 -0.000 0.000 0.255 139 M C 2.697 178.895 176.300 -0.171 0.000 1.074 139 M CA 1.039 56.263 55.300 -0.127 0.000 1.090 139 M CB -1.647 30.912 32.600 -0.067 0.000 1.325 139 M HN 0.406 nan 8.290 nan 0.000 0.403 140 C N -0.297 118.930 119.300 -0.122 0.000 2.388 140 C HA -0.184 4.276 4.460 -0.000 0.000 0.277 140 C C 2.817 177.724 174.990 -0.138 0.000 1.210 140 C CA 1.472 60.426 59.018 -0.107 0.000 1.743 140 C CB -1.441 26.276 27.740 -0.040 0.000 2.047 140 C HN 0.655 nan 8.230 nan 0.000 0.458 141 A N 1.067 123.811 122.820 -0.127 0.000 1.859 141 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 141 A C 2.327 179.804 177.584 -0.179 0.000 1.242 141 A CA 3.786 55.742 52.037 -0.135 0.000 0.661 141 A CB -1.522 17.412 19.000 -0.111 0.000 0.842 141 A HN 0.865 nan 8.150 nan 0.000 0.455 142 S N -1.011 114.566 115.700 -0.205 0.000 2.377 142 S HA -0.262 4.208 4.470 -0.000 0.000 0.224 142 S C 1.950 176.298 174.600 -0.420 0.000 1.042 142 S CA 2.138 60.153 58.200 -0.308 0.000 1.086 142 S CB -1.568 61.468 63.200 -0.274 0.000 0.995 142 S HN 0.612 nan 8.310 nan 0.000 0.428 143 T N 2.170 116.406 114.554 -0.531 0.000 2.592 143 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 143 T C 1.852 176.289 174.700 -0.437 0.000 1.060 143 T CA 1.986 63.568 62.100 -0.862 0.000 1.167 143 T CB -0.798 67.613 68.868 -0.762 0.000 0.863 143 T HN 0.271 nan 8.240 nan 0.000 0.431 144 V N 2.142 121.918 119.914 -0.231 0.000 2.220 144 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 144 V C 2.511 178.557 176.094 -0.081 0.000 1.049 144 V CA 2.357 64.604 62.300 -0.087 0.000 1.003 144 V CB -0.740 31.064 31.823 -0.032 0.000 0.634 144 V HN 0.564 nan 8.190 nan 0.000 0.444 145 M N -0.688 118.841 119.600 -0.118 0.000 2.146 145 M HA -0.303 4.177 4.480 -0.000 0.000 0.251 145 M C 2.096 178.338 176.300 -0.096 0.000 1.083 145 M CA 2.233 57.468 55.300 -0.109 0.000 1.076 145 M CB -0.485 32.027 32.600 -0.146 0.000 1.332 145 M HN 0.325 nan 8.290 nan 0.000 0.400 146 L N 0.091 121.239 121.223 -0.125 0.000 1.973 146 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 146 L C 2.442 179.332 176.870 0.034 0.000 1.073 146 L CA 1.312 56.121 54.840 -0.051 0.000 0.746 146 L CB -0.742 41.336 42.059 0.032 0.000 0.891 146 L HN 0.343 nan 8.230 nan 0.000 0.433 147 L N -0.343 120.937 121.223 0.095 0.000 2.261 147 L HA -0.209 4.131 4.340 -0.000 0.000 0.216 147 L C 2.671 179.568 176.870 0.045 0.000 1.114 147 L CA 1.177 56.073 54.840 0.093 0.000 0.777 147 L CB -0.890 41.247 42.059 0.130 0.000 0.910 147 L HN 0.253 nan 8.230 nan 0.000 0.440 148 A N -0.047 122.786 122.820 0.022 0.000 1.898 148 A HA 0.015 4.335 4.320 -0.000 0.000 0.214 148 A C 2.182 179.771 177.584 0.009 0.000 1.183 148 A CA 1.280 53.324 52.037 0.011 0.000 0.622 148 A CB -0.374 18.624 19.000 -0.003 0.000 0.824 148 A HN 0.372 nan 8.150 nan 0.000 0.444 149 L N -0.763 120.463 121.223 0.004 0.000 2.286 149 L HA 0.131 4.471 4.340 -0.000 0.000 0.203 149 L C 0.279 177.161 176.870 0.020 0.000 1.068 149 L CA -0.049 54.797 54.840 0.011 0.000 0.811 149 L CB -0.258 41.805 42.059 0.007 0.000 0.989 149 L HN 0.004 nan 8.230 nan 0.000 0.467 150 V N 2.472 122.397 119.914 0.019 0.000 2.446 150 V HA 0.131 4.251 4.120 -0.000 0.000 0.276 150 V C -1.852 174.259 176.094 0.028 0.000 1.030 150 V CA -1.151 61.165 62.300 0.026 0.000 1.033 150 V CB 0.099 31.935 31.823 0.022 0.000 0.993 150 V HN 0.049 nan 8.190 nan 0.000 0.477 151 P HA 0.354 nan 4.420 nan 0.000 0.275 151 P C -0.425 176.891 177.300 0.027 0.000 1.266 151 P CA -0.494 62.623 63.100 0.028 0.000 0.793 151 P CB 0.558 32.276 31.700 0.030 0.000 1.074 152 A N 0.147 122.981 122.820 0.022 0.000 2.462 152 A HA 0.455 4.775 4.320 -0.000 0.000 0.243 152 A C 1.448 179.047 177.584 0.025 0.000 1.076 152 A CA 0.501 52.549 52.037 0.018 0.000 0.773 152 A CB -1.455 17.553 19.000 0.013 0.000 1.010 152 A HN 0.859 nan 8.150 nan 0.000 0.493 153 G N 1.372 110.188 108.800 0.026 0.000 2.196 153 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.268 153 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.268 153 G C 1.014 175.948 174.900 0.056 0.000 0.975 153 G CA 0.991 46.111 45.100 0.034 0.000 0.648 153 G HN 1.911 nan 8.290 nan 0.000 0.538 154 G N -1.032 107.804 108.800 0.061 0.000 2.683 154 G HA2 0.477 4.437 3.960 -0.000 0.000 0.260 154 G HA3 0.477 4.437 3.960 -0.000 0.000 0.260 154 G C -0.297 174.695 174.900 0.154 0.000 1.238 154 G CA 0.400 45.554 45.100 0.090 0.000 0.934 154 G HN 0.807 nan 8.290 nan 0.000 0.534 155 H N -1.174 117.919 119.070 0.038 0.000 2.690 155 H HA 0.647 5.203 4.556 -0.000 0.000 0.368 155 H C -0.611 174.758 175.328 0.069 0.000 1.150 155 H CA -0.962 55.115 56.048 0.048 0.000 1.174 155 H CB 1.648 31.437 29.762 0.046 0.000 1.684 155 H HN 0.495 nan 8.280 nan 0.000 0.538 156 I N 3.577 123.876 120.570 -0.451 0.000 2.769 156 I HA 0.612 4.782 4.170 -0.000 0.000 0.298 156 I C -1.734 174.231 176.117 -0.253 0.000 1.128 156 I CA -0.891 60.284 61.300 -0.209 0.000 1.031 156 I CB 2.118 40.079 38.000 -0.065 0.000 1.235 156 I HN 0.382 nan 8.210 nan 0.000 0.423 157 V N 4.600 124.539 119.914 0.040 0.000 2.555 157 V HA 0.716 4.836 4.120 -0.000 0.000 0.302 157 V C -0.056 176.231 176.094 0.322 0.000 1.038 157 V CA -0.304 62.114 62.300 0.196 0.000 0.887 157 V CB 1.723 33.734 31.823 0.313 0.000 0.991 157 V HN 0.906 nan 8.190 nan 0.000 0.434 158 T N 1.536 116.245 114.554 0.259 0.000 2.889 158 T HA 0.525 4.875 4.350 -0.000 0.000 0.315 158 T C -0.208 174.606 174.700 0.190 0.000 1.291 158 T CA 0.066 62.261 62.100 0.158 0.000 1.028 158 T CB 1.931 70.889 68.868 0.149 0.000 1.235 158 T HN 0.980 nan 8.240 nan 0.000 0.491 159 T N 0.665 115.290 114.554 0.117 0.000 2.813 159 T HA 0.281 4.631 4.350 -0.000 0.000 0.297 159 T C 1.884 176.650 174.700 0.110 0.000 1.036 159 T CA 0.390 62.569 62.100 0.133 0.000 1.044 159 T CB 0.648 69.571 68.868 0.092 0.000 0.993 159 T HN 0.964 nan 8.240 nan 0.000 0.535 160 T N -1.072 113.557 114.554 0.125 0.000 2.737 160 T HA -0.064 4.286 4.350 -0.000 0.000 0.265 160 T C 0.456 175.221 174.700 0.109 0.000 1.038 160 T CA 0.854 63.034 62.100 0.134 0.000 1.144 160 T CB -0.798 68.166 68.868 0.161 0.000 0.866 160 T HN 0.623 nan 8.240 nan 0.000 0.434 161 D N 1.272 121.741 120.400 0.115 0.000 2.363 161 D HA 0.437 5.077 4.640 -0.000 0.000 0.263 161 D C -0.651 175.688 176.300 0.065 0.000 1.258 161 D CA -0.020 54.038 54.000 0.098 0.000 0.907 161 D CB 0.225 41.105 40.800 0.134 0.000 1.107 161 D HN 0.393 nan 8.370 nan 0.000 0.495 162 C N 2.660 121.991 119.300 0.053 0.000 3.236 162 C HA 0.356 4.816 4.460 -0.000 0.000 0.312 162 C C -0.993 174.081 174.990 0.140 0.000 1.374 162 C CA -0.930 58.144 59.018 0.094 0.000 1.455 162 C CB 1.122 28.917 27.740 0.092 0.000 1.834 162 C HN 0.580 nan 8.230 nan 0.000 0.460 163 Y N 2.420 122.757 120.300 0.063 0.000 2.480 163 Y HA 0.319 4.869 4.550 -0.000 0.000 0.341 163 Y C 1.491 177.407 175.900 0.027 0.000 1.031 163 Y CA 0.270 58.408 58.100 0.064 0.000 1.295 163 Y CB 0.305 38.807 38.460 0.070 0.000 1.162 163 Y HN 0.748 nan 8.280 nan 0.000 0.523 164 R N 3.578 123.861 120.500 -0.361 0.000 2.259 164 R HA -0.343 3.997 4.340 -0.000 0.000 0.247 164 R C 1.754 177.913 176.300 -0.234 0.000 1.114 164 R CA 2.748 58.631 56.100 -0.361 0.000 0.926 164 R CB -0.273 29.686 30.300 -0.569 0.000 0.937 164 R HN 0.712 nan 8.270 nan 0.000 0.434 165 K N -0.946 119.290 120.400 -0.274 0.000 1.991 165 K HA -0.067 4.253 4.320 -0.000 0.000 0.212 165 K C 2.163 178.821 176.600 0.098 0.000 1.049 165 K CA 2.367 58.632 56.287 -0.037 0.000 0.932 165 K CB -0.899 31.635 32.500 0.057 0.000 0.717 165 K HN 0.362 nan 8.250 nan 0.000 0.441 166 T N 0.456 115.134 114.554 0.207 0.000 2.760 166 T HA -0.224 4.125 4.350 -0.000 0.000 0.269 166 T C 1.879 176.697 174.700 0.197 0.000 1.047 166 T CA 1.769 63.996 62.100 0.212 0.000 1.139 166 T CB -0.211 68.832 68.868 0.293 0.000 0.855 166 T HN 0.205 nan 8.240 nan 0.000 0.471 167 R N 0.418 120.994 120.500 0.126 0.000 2.082 167 R HA -0.019 4.321 4.340 -0.000 0.000 0.228 167 R C 2.377 178.732 176.300 0.092 0.000 1.140 167 R CA 1.550 57.700 56.100 0.085 0.000 0.920 167 R CB -0.576 29.719 30.300 -0.008 0.000 0.828 167 R HN 0.376 nan 8.270 nan 0.000 0.430 168 I N 0.032 120.640 120.570 0.062 0.000 2.113 168 I HA -0.385 3.785 4.170 -0.000 0.000 0.242 168 I C 2.200 178.372 176.117 0.092 0.000 1.057 168 I CA 1.805 63.141 61.300 0.060 0.000 1.314 168 I CB -0.537 37.487 38.000 0.040 0.000 1.022 168 I HN 0.220 nan 8.210 nan 0.000 0.408 169 F N 1.620 121.569 119.950 -0.001 0.000 2.087 169 F HA -0.279 4.248 4.527 -0.000 0.000 0.299 169 F C 2.307 178.103 175.800 -0.007 0.000 1.100 169 F CA 1.918 59.914 58.000 -0.006 0.000 1.226 169 F CB -0.293 38.699 39.000 -0.013 0.000 0.983 169 F HN -0.066 nan 8.300 nan 0.000 0.479 170 I N -0.212 120.408 120.570 0.083 0.000 2.353 170 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 170 I C 1.985 178.069 176.117 -0.055 0.000 1.119 170 I CA 1.442 62.735 61.300 -0.013 0.000 1.417 170 I CB -0.559 37.501 38.000 0.100 0.000 1.078 170 I HN 0.188 nan 8.210 nan 0.000 0.421 171 E N -0.115 120.078 120.200 -0.012 0.000 2.478 171 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 171 E C 1.655 178.235 176.600 -0.034 0.000 1.045 171 E CA 1.235 57.632 56.400 -0.005 0.000 0.868 171 E CB 0.270 29.989 29.700 0.032 0.000 0.885 171 E HN 0.594 nan 8.360 nan 0.000 0.505 172 T N -3.033 111.472 114.554 -0.081 0.000 3.010 172 T HA 0.120 4.470 4.350 -0.000 0.000 0.253 172 T C 1.528 176.140 174.700 -0.147 0.000 0.939 172 T CA -0.286 61.765 62.100 -0.083 0.000 0.910 172 T CB 0.168 69.010 68.868 -0.043 0.000 1.226 172 T HN -0.108 nan 8.240 nan 0.000 0.508 173 I N 1.789 122.184 120.570 -0.291 0.000 2.522 173 I HA 0.320 4.490 4.170 -0.000 0.000 0.240 173 I C 2.494 178.376 176.117 -0.391 0.000 1.078 173 I CA 0.355 61.422 61.300 -0.389 0.000 1.422 173 I CB -1.451 36.137 38.000 -0.687 0.000 1.188 173 I HN 0.189 nan 8.210 nan 0.000 0.442 174 L N 1.842 122.740 121.223 -0.542 0.000 2.064 174 L HA -0.192 4.148 4.340 -0.000 0.000 0.216 174 L C -0.217 176.558 176.870 -0.157 0.000 1.077 174 L CA 1.843 56.490 54.840 -0.321 0.000 0.766 174 L CB -2.281 39.622 42.059 -0.261 0.000 0.890 174 L HN 0.209 nan 8.230 nan 0.000 0.435 175 P HA -0.198 nan 4.420 nan 0.000 0.218 175 P C 1.308 178.575 177.300 -0.055 0.000 1.148 175 P CA 1.479 64.541 63.100 -0.063 0.000 0.822 175 P CB -0.044 31.626 31.700 -0.049 0.000 0.784 176 K N -0.243 120.111 120.400 -0.077 0.000 2.032 176 K HA -0.066 4.254 4.320 -0.000 0.000 0.209 176 K C 1.984 178.560 176.600 -0.040 0.000 1.048 176 K CA 1.486 57.740 56.287 -0.055 0.000 0.927 176 K CB -0.381 32.080 32.500 -0.064 0.000 0.712 176 K HN 0.210 nan 8.250 nan 0.000 0.441 177 M N 0.047 119.617 119.600 -0.050 0.000 2.696 177 M HA 0.105 4.585 4.480 -0.000 0.000 0.220 177 M C 0.724 177.015 176.300 -0.015 0.000 1.133 177 M CA 0.689 55.972 55.300 -0.028 0.000 1.016 177 M CB -0.039 32.544 32.600 -0.029 0.000 1.740 177 M HN 0.358 nan 8.290 nan 0.000 0.502 178 G N 2.362 111.152 108.800 -0.015 0.000 2.225 178 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.267 178 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.267 178 G C -0.020 174.889 174.900 0.015 0.000 1.024 178 G CA -0.024 45.077 45.100 0.001 0.000 0.784 178 G HN 0.567 nan 8.290 nan 0.000 0.507 179 I N 1.388 121.961 120.570 0.004 0.000 2.312 179 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 179 I C 0.951 177.097 176.117 0.047 0.000 1.031 179 I CA -0.107 61.209 61.300 0.025 0.000 1.293 179 I CB 1.409 39.406 38.000 -0.005 0.000 1.403 179 I HN 0.164 nan 8.210 nan 0.000 0.484 180 T N 5.398 120.030 114.554 0.131 0.000 2.928 180 T HA 0.807 5.157 4.350 -0.000 0.000 0.284 180 T C -0.425 174.390 174.700 0.192 0.000 1.008 180 T CA -0.401 61.823 62.100 0.207 0.000 1.057 180 T CB 1.149 70.178 68.868 0.268 0.000 1.018 180 T HN 0.694 nan 8.240 nan 0.000 0.493 181 A N 2.476 125.353 122.820 0.095 0.000 2.556 181 A HA 0.742 5.062 4.320 -0.000 0.000 0.294 181 A C -0.456 177.156 177.584 0.048 0.000 1.091 181 A CA -0.784 51.149 52.037 -0.173 0.000 0.704 181 A CB 1.829 20.784 19.000 -0.075 0.000 1.300 181 A HN 0.774 nan 8.150 nan 0.000 0.406 182 T N 1.012 115.553 114.554 -0.021 0.000 2.807 182 T HA 0.552 4.902 4.350 -0.000 0.000 0.279 182 T C -0.725 174.046 174.700 0.119 0.000 0.993 182 T CA -0.305 61.879 62.100 0.140 0.000 0.970 182 T CB 1.268 70.279 68.868 0.239 0.000 0.950 182 T HN 0.587 nan 8.240 nan 0.000 0.441 183 V N 5.635 125.624 119.914 0.125 0.000 2.370 183 V HA 0.623 4.743 4.120 -0.000 0.000 0.279 183 V C 0.195 176.364 176.094 0.125 0.000 1.029 183 V CA -0.765 61.614 62.300 0.130 0.000 0.870 183 V CB 0.514 32.416 31.823 0.130 0.000 0.984 183 V HN 0.841 nan 8.190 nan 0.000 0.451 184 I N 0.248 120.899 120.570 0.136 0.000 3.145 184 I HA 0.661 4.831 4.170 -0.000 0.000 0.313 184 I C -0.478 175.710 176.117 0.118 0.000 1.122 184 I CA -0.823 60.544 61.300 0.112 0.000 0.987 184 I CB 2.248 40.303 38.000 0.092 0.000 1.236 184 I HN 0.525 nan 8.210 nan 0.000 0.453 185 D N 3.141 123.597 120.400 0.094 0.000 2.345 185 D HA 0.218 4.858 4.640 -0.000 0.000 0.247 185 D C -1.846 174.516 176.300 0.103 0.000 1.108 185 D CA -1.469 52.587 54.000 0.093 0.000 0.894 185 D CB 2.048 42.889 40.800 0.069 0.000 1.203 185 D HN 0.339 nan 8.370 nan 0.000 0.430 186 P HA -0.128 nan 4.420 nan 0.000 0.217 186 P C 0.614 177.976 177.300 0.103 0.000 1.148 186 P CA 1.388 64.564 63.100 0.126 0.000 0.828 186 P CB 0.221 31.993 31.700 0.120 0.000 0.783 187 A N -0.816 122.056 122.820 0.086 0.000 1.911 187 A HA -0.048 4.272 4.320 -0.000 0.000 0.212 187 A C 1.381 178.996 177.584 0.052 0.000 1.189 187 A CA 0.407 52.489 52.037 0.075 0.000 0.639 187 A CB -1.211 17.840 19.000 0.084 0.000 0.839 187 A HN 0.052 nan 8.150 nan 0.000 0.449 188 D N 1.203 121.631 120.400 0.046 0.000 2.612 188 D HA 0.032 4.672 4.640 -0.000 0.000 0.260 188 D C 1.087 177.389 176.300 0.003 0.000 1.315 188 D CA 0.246 54.263 54.000 0.028 0.000 1.376 188 D CB 0.051 40.870 40.800 0.032 0.000 1.147 188 D HN 0.075 nan 8.370 nan 0.000 0.521 189 V N 3.460 123.372 119.914 -0.003 0.000 2.515 189 V HA -0.147 3.973 4.120 -0.000 0.000 0.250 189 V C 2.514 178.584 176.094 -0.040 0.000 1.058 189 V CA 1.811 64.091 62.300 -0.035 0.000 1.064 189 V CB -0.565 31.246 31.823 -0.019 0.000 0.675 189 V HN 0.615 nan 8.190 nan 0.000 0.461 190 G N 0.197 108.988 108.800 -0.016 0.000 2.545 190 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 190 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 190 G C 1.831 176.720 174.900 -0.019 0.000 1.218 190 G CA 1.345 46.437 45.100 -0.013 0.000 0.787 190 G HN 0.599 nan 8.290 nan 0.000 0.571 191 A N 0.535 123.349 122.820 -0.010 0.000 1.915 191 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 191 A C 2.441 180.010 177.584 -0.026 0.000 1.198 191 A CA 2.232 54.267 52.037 -0.004 0.000 0.647 191 A CB -0.697 18.311 19.000 0.014 0.000 0.825 191 A HN 0.664 nan 8.150 nan 0.000 0.456 192 L N -0.187 120.992 121.223 -0.073 0.000 1.970 192 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 192 L C 2.415 179.221 176.870 -0.106 0.000 1.071 192 L CA 2.997 57.748 54.840 -0.149 0.000 0.751 192 L CB -0.764 41.119 42.059 -0.293 0.000 0.889 192 L HN 0.617 nan 8.230 nan 0.000 0.432 193 E N -0.813 119.334 120.200 -0.087 0.000 2.097 193 E HA -0.296 4.054 4.350 -0.000 0.000 0.196 193 E C 2.136 178.718 176.600 -0.030 0.000 1.000 193 E CA 1.847 58.214 56.400 -0.056 0.000 0.804 193 E CB -0.366 29.310 29.700 -0.040 0.000 0.740 193 E HN 0.490 nan 8.360 nan 0.000 0.454 194 L N 0.961 122.172 121.223 -0.020 0.000 1.948 194 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 194 L C 2.393 179.266 176.870 0.004 0.000 1.074 194 L CA 2.642 57.480 54.840 -0.004 0.000 0.753 194 L CB -1.208 40.852 42.059 0.002 0.000 0.888 194 L HN 0.170 nan 8.230 nan 0.000 0.432 195 A N -0.463 122.365 122.820 0.014 0.000 1.958 195 A HA -0.226 4.094 4.320 -0.000 0.000 0.221 195 A C 2.220 179.830 177.584 0.043 0.000 1.178 195 A CA 2.024 54.087 52.037 0.044 0.000 0.642 195 A CB -1.117 17.930 19.000 0.079 0.000 0.816 195 A HN 0.528 nan 8.150 nan 0.000 0.453 196 L N 0.322 121.553 121.223 0.013 0.000 2.129 196 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 196 L C 1.973 178.855 176.870 0.019 0.000 1.087 196 L CA 1.776 56.622 54.840 0.011 0.000 0.757 196 L CB -1.229 40.816 42.059 -0.024 0.000 0.896 196 L HN 0.493 nan 8.230 nan 0.000 0.434 197 N N -1.624 117.083 118.700 0.011 0.000 2.368 197 N HA -0.065 4.675 4.740 -0.000 0.000 0.178 197 N C 1.606 177.120 175.510 0.007 0.000 1.021 197 N CA 0.399 53.454 53.050 0.009 0.000 0.875 197 N CB 0.190 38.680 38.487 0.004 0.000 1.020 197 N HN 0.451 nan 8.380 nan 0.000 0.433 198 Q N 1.018 120.821 119.800 0.005 0.000 1.985 198 Q HA -0.097 4.243 4.340 -0.000 0.000 0.207 198 Q C 0.460 176.448 176.000 -0.021 0.000 0.996 198 Q CA 1.544 57.343 55.803 -0.007 0.000 0.851 198 Q CB 0.033 28.767 28.738 -0.007 0.000 0.921 198 Q HN 0.125 nan 8.270 nan 0.000 0.418 199 K N 0.088 120.473 120.400 -0.024 0.000 2.245 199 K HA 0.241 4.561 4.320 -0.000 0.000 0.234 199 K C -0.597 176.014 176.600 0.017 0.000 1.021 199 K CA -0.609 55.646 56.287 -0.054 0.000 0.898 199 K CB 1.050 33.419 32.500 -0.217 0.000 1.163 199 K HN -0.242 nan 8.250 nan 0.000 0.459 200 K N 2.174 122.590 120.400 0.026 0.000 2.231 200 K HA 0.178 4.498 4.320 -0.000 0.000 0.255 200 K C -1.046 175.630 176.600 0.127 0.000 1.108 200 K CA -0.264 56.062 56.287 0.064 0.000 0.997 200 K CB 0.176 32.703 32.500 0.046 0.000 1.549 200 K HN 0.353 nan 8.250 nan 0.000 0.419 201 V N 4.269 124.273 119.914 0.150 0.000 2.585 201 V HA -0.029 4.091 4.120 -0.000 0.000 0.296 201 V C 1.213 177.380 176.094 0.121 0.000 1.035 201 V CA 0.161 62.566 62.300 0.174 0.000 1.084 201 V CB 0.830 32.743 31.823 0.149 0.000 0.953 201 V HN 0.737 nan 8.190 nan 0.000 0.483 202 N N 2.847 121.615 118.700 0.112 0.000 2.387 202 N HA 0.330 5.070 4.740 -0.000 0.000 0.176 202 N C -0.033 175.529 175.510 0.088 0.000 1.022 202 N CA 0.240 53.342 53.050 0.088 0.000 0.883 202 N CB 0.452 38.983 38.487 0.074 0.000 1.019 202 N HN 0.674 nan 8.380 nan 0.000 0.435 203 L N -1.561 119.721 121.223 0.098 0.000 2.591 203 L HA 0.445 4.785 4.340 -0.000 0.000 0.257 203 L C -2.002 174.979 176.870 0.185 0.000 0.935 203 L CA -0.953 53.960 54.840 0.121 0.000 0.873 203 L CB 1.307 43.417 42.059 0.086 0.000 1.397 203 L HN -0.164 nan 8.230 nan 0.000 0.414 204 F N 5.069 125.046 119.950 0.046 0.000 2.404 204 F HA 0.658 5.185 4.527 -0.000 0.000 0.354 204 F C -1.483 174.390 175.800 0.121 0.000 1.122 204 F CA -1.095 56.936 58.000 0.052 0.000 1.080 204 F CB 1.274 40.274 39.000 0.000 0.000 1.131 204 F HN 0.442 nan 8.300 nan 0.000 0.471 205 F N 6.008 125.614 119.950 -0.574 0.000 2.507 205 F HA 0.676 5.203 4.527 -0.000 0.000 0.325 205 F C -0.791 174.622 175.800 -0.645 0.000 1.116 205 F CA -0.158 57.527 58.000 -0.525 0.000 0.930 205 F CB 1.633 40.500 39.000 -0.222 0.000 1.146 205 F HN 0.622 nan 8.300 nan 0.000 0.447 206 T N 4.815 118.520 114.554 -1.416 0.000 2.827 206 T HA 0.326 4.676 4.350 -0.000 0.000 0.328 206 T C -1.994 172.237 174.700 -0.783 0.000 1.598 206 T CA -0.782 60.680 62.100 -1.063 0.000 1.043 206 T CB 1.334 69.801 68.868 -0.668 0.000 1.447 206 T HN 0.810 nan 8.240 nan 0.000 0.491 207 E N 1.290 121.206 120.200 -0.473 0.000 2.191 207 E HA 0.649 4.999 4.350 -0.000 0.000 0.274 207 E C -1.118 175.431 176.600 -0.085 0.000 0.948 207 E CA -0.828 55.430 56.400 -0.237 0.000 0.802 207 E CB 1.839 31.474 29.700 -0.108 0.000 1.137 207 E HN 0.566 nan 8.360 nan 0.000 0.397 208 S N 3.027 118.708 115.700 -0.031 0.000 2.668 208 S HA 0.445 4.915 4.470 -0.000 0.000 0.277 208 S C -2.854 171.774 174.600 0.047 0.000 1.170 208 S CA -1.243 56.964 58.200 0.012 0.000 0.994 208 S CB 1.406 64.599 63.200 -0.011 0.000 1.051 208 S HN 0.300 nan 8.310 nan 0.000 0.484 209 P HA 0.197 nan 4.420 nan 0.000 0.269 209 P C 0.161 177.514 177.300 0.090 0.000 1.217 209 P CA -0.007 63.117 63.100 0.040 0.000 0.783 209 P CB 0.415 32.090 31.700 -0.040 0.000 0.898 210 T N 0.537 115.118 114.554 0.044 0.000 2.814 210 T HA 0.298 4.648 4.350 -0.000 0.000 0.284 210 T C -0.230 174.466 174.700 -0.006 0.000 0.998 210 T CA -0.446 61.695 62.100 0.070 0.000 0.935 210 T CB -0.023 68.893 68.868 0.081 0.000 1.167 210 T HN 0.459 nan 8.240 nan 0.000 0.545 211 N N 0.030 118.761 118.700 0.052 0.000 2.249 211 N HA 0.484 5.224 4.740 -0.000 0.000 0.296 211 N C -2.453 172.940 175.510 -0.196 0.000 1.051 211 N CA -1.747 51.290 53.050 -0.022 0.000 0.815 211 N CB 2.266 40.961 38.487 0.346 0.000 1.487 211 N HN 0.220 nan 8.380 nan 0.000 0.475 212 P HA 0.239 nan 4.420 nan 0.000 0.269 212 P C -0.557 176.317 177.300 -0.711 0.000 1.478 212 P CA 0.009 62.748 63.100 -0.602 0.000 1.045 212 P CB -0.064 31.251 31.700 -0.643 0.000 1.512 213 F N -0.417 119.383 119.950 -0.250 0.000 2.641 213 F HA 0.265 4.792 4.527 -0.000 0.000 0.302 213 F C 1.051 176.845 175.800 -0.011 0.000 1.098 213 F CA -0.600 57.233 58.000 -0.278 0.000 1.318 213 F CB -0.729 38.078 39.000 -0.321 0.000 1.035 213 F HN -0.331 nan 8.300 nan 0.000 0.551 214 L N -0.211 121.015 121.223 0.005 0.000 3.991 214 L HA -0.313 4.027 4.340 -0.000 0.000 0.437 214 L C 0.601 177.596 176.870 0.208 0.000 1.138 214 L CA 0.529 55.367 54.840 -0.003 0.000 0.964 214 L CB -1.832 40.209 42.059 -0.030 0.000 1.867 214 L HN 0.116 nan 8.230 nan 0.000 1.028 215 R N -0.370 120.284 120.500 0.257 0.000 2.570 215 R HA 0.262 4.602 4.340 -0.000 0.000 0.277 215 R C 0.193 176.593 176.300 0.167 0.000 1.039 215 R CA 0.182 56.457 56.100 0.292 0.000 1.065 215 R CB 0.246 30.670 30.300 0.207 0.000 0.964 215 R HN 0.291 nan 8.270 nan 0.000 0.428 216 C N 1.805 121.197 119.300 0.153 0.000 2.399 216 C HA 0.628 5.088 4.460 -0.000 0.000 0.348 216 C C 0.384 175.407 174.990 0.055 0.000 1.183 216 C CA -0.781 58.270 59.018 0.056 0.000 2.023 216 C CB 1.750 29.483 27.740 -0.011 0.000 2.361 216 C HN 0.466 nan 8.230 nan 0.000 0.521 217 V N 1.346 121.282 119.914 0.035 0.000 2.555 217 V HA 0.268 4.388 4.120 -0.000 0.000 0.302 217 V C -0.196 175.911 176.094 0.022 0.000 1.038 217 V CA -0.119 62.212 62.300 0.052 0.000 0.887 217 V CB 1.805 33.688 31.823 0.101 0.000 0.991 217 V HN 0.902 nan 8.190 nan 0.000 0.434 218 D N 3.972 124.379 120.400 0.012 0.000 2.489 218 D HA 0.119 4.759 4.640 -0.000 0.000 0.237 218 D C 1.116 177.426 176.300 0.018 0.000 1.212 218 D CA 0.225 54.221 54.000 -0.006 0.000 1.058 218 D CB 0.159 40.952 40.800 -0.012 0.000 1.098 218 D HN 0.437 nan 8.370 nan 0.000 0.509 219 I N 2.001 122.585 120.570 0.022 0.000 2.064 219 I HA -0.378 3.792 4.170 -0.000 0.000 0.234 219 I C 2.413 178.552 176.117 0.037 0.000 1.019 219 I CA 1.851 63.175 61.300 0.040 0.000 1.301 219 I CB -0.426 37.589 38.000 0.025 0.000 1.017 219 I HN 0.442 nan 8.210 nan 0.000 0.392 220 E N 0.541 120.758 120.200 0.028 0.000 2.132 220 E HA -0.360 3.990 4.350 -0.000 0.000 0.218 220 E C 2.103 178.723 176.600 0.033 0.000 1.058 220 E CA 2.542 58.962 56.400 0.034 0.000 0.882 220 E CB -0.397 29.316 29.700 0.022 0.000 0.774 220 E HN 0.362 nan 8.360 nan 0.000 0.467 221 L N 0.308 121.542 121.223 0.019 0.000 1.970 221 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 221 L C 2.459 179.325 176.870 -0.007 0.000 1.071 221 L CA 1.919 56.765 54.840 0.009 0.000 0.751 221 L CB -0.802 41.259 42.059 0.004 0.000 0.889 221 L HN 0.213 nan 8.230 nan 0.000 0.432 222 V N -0.220 119.685 119.914 -0.015 0.000 2.252 222 V HA -0.342 3.778 4.120 -0.000 0.000 0.249 222 V C 2.576 178.629 176.094 -0.068 0.000 1.056 222 V CA 2.069 64.334 62.300 -0.058 0.000 1.022 222 V CB -1.312 30.510 31.823 -0.002 0.000 0.641 222 V HN 0.599 nan 8.190 nan 0.000 0.445 223 S N -0.586 115.096 115.700 -0.031 0.000 2.380 223 S HA -0.336 4.134 4.470 -0.000 0.000 0.229 223 S C 1.958 176.511 174.600 -0.078 0.000 1.043 223 S CA 2.173 60.299 58.200 -0.124 0.000 1.038 223 S CB -0.375 62.867 63.200 0.070 0.000 0.872 223 S HN 0.603 nan 8.310 nan 0.000 0.456 224 K N 1.049 121.476 120.400 0.046 0.000 1.973 224 K HA 0.006 4.326 4.320 -0.000 0.000 0.212 224 K C 2.078 178.695 176.600 0.030 0.000 1.047 224 K CA 1.214 57.550 56.287 0.081 0.000 0.937 224 K CB -0.384 32.148 32.500 0.054 0.000 0.721 224 K HN 0.239 nan 8.250 nan 0.000 0.440 225 L N 0.537 121.748 121.223 -0.020 0.000 2.043 225 L HA -0.337 4.003 4.340 -0.000 0.000 0.212 225 L C 2.662 179.501 176.870 -0.052 0.000 1.075 225 L CA 1.296 56.112 54.840 -0.041 0.000 0.752 225 L CB -0.658 41.355 42.059 -0.078 0.000 0.891 225 L HN 0.461 nan 8.230 nan 0.000 0.432 226 C N -1.072 118.167 119.300 -0.102 0.000 2.508 226 C HA -0.151 4.309 4.460 -0.000 0.000 0.280 226 C C 2.581 177.548 174.990 -0.037 0.000 1.262 226 C CA 0.505 59.459 59.018 -0.106 0.000 1.706 226 C CB -1.175 26.465 27.740 -0.168 0.000 2.078 226 C HN 0.517 nan 8.230 nan 0.000 0.480 227 H N 0.101 119.192 119.070 0.035 0.000 2.492 227 H HA -0.177 4.379 4.556 -0.000 0.000 0.296 227 H C 2.186 177.528 175.328 0.024 0.000 1.095 227 H CA 1.422 57.490 56.048 0.033 0.000 1.281 227 H CB -0.043 29.738 29.762 0.030 0.000 1.374 227 H HN 0.608 nan 8.280 nan 0.000 0.545 228 E N 0.657 120.929 120.200 0.119 0.000 2.107 228 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 228 E C 1.072 177.705 176.600 0.056 0.000 0.982 228 E CA 0.693 57.136 56.400 0.072 0.000 0.809 228 E CB 0.342 30.067 29.700 0.043 0.000 0.756 228 E HN 0.315 nan 8.360 nan 0.000 0.459 229 K N -0.817 119.612 120.400 0.049 0.000 2.410 229 K HA 0.148 4.468 4.320 -0.000 0.000 0.200 229 K C 0.808 177.442 176.600 0.057 0.000 1.023 229 K CA 0.636 56.949 56.287 0.043 0.000 1.149 229 K CB 1.252 33.769 32.500 0.029 0.000 0.859 229 K HN 0.262 nan 8.250 nan 0.000 0.514 230 G N 1.483 110.331 108.800 0.079 0.000 2.184 230 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.264 230 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.264 230 G C 0.418 175.378 174.900 0.100 0.000 0.975 230 G CA 0.384 45.539 45.100 0.091 0.000 0.642 230 G HN 0.547 nan 8.290 nan 0.000 0.536 231 A N -0.308 122.562 122.820 0.084 0.000 2.366 231 A HA 0.730 5.050 4.320 -0.000 0.000 0.249 231 A C 0.564 178.200 177.584 0.087 0.000 1.084 231 A CA 0.029 52.114 52.037 0.081 0.000 0.794 231 A CB 0.471 19.510 19.000 0.065 0.000 1.034 231 A HN 0.803 nan 8.150 nan 0.000 0.491 232 L N 1.084 122.366 121.223 0.098 0.000 2.334 232 L HA 0.491 4.831 4.340 -0.000 0.000 0.275 232 L C -0.829 176.095 176.870 0.090 0.000 1.036 232 L CA -0.798 54.104 54.840 0.105 0.000 0.807 232 L CB 1.825 43.946 42.059 0.103 0.000 1.231 232 L HN 0.428 nan 8.230 nan 0.000 0.438 233 V N 1.711 121.664 119.914 0.064 0.000 2.350 233 V HA 0.243 4.363 4.120 -0.000 0.000 0.285 233 V C -0.411 175.720 176.094 0.062 0.000 1.014 233 V CA -0.594 61.750 62.300 0.074 0.000 0.831 233 V CB 1.525 33.358 31.823 0.016 0.000 1.000 233 V HN 0.836 nan 8.190 nan 0.000 0.433 234 C N 7.771 127.095 119.300 0.040 0.000 2.319 234 C HA 0.722 5.182 4.460 -0.000 0.000 0.323 234 C C -0.521 174.446 174.990 -0.038 0.000 1.277 234 C CA -0.431 58.629 59.018 0.070 0.000 1.517 234 C CB -0.319 27.539 27.740 0.196 0.000 2.206 234 C HN 0.725 nan 8.230 nan 0.000 0.486 235 I N 5.270 125.794 120.570 -0.076 0.000 2.441 235 I HA 0.363 4.533 4.170 -0.000 0.000 0.295 235 I C 0.015 176.022 176.117 -0.183 0.000 0.994 235 I CA -0.065 61.125 61.300 -0.184 0.000 1.144 235 I CB 1.608 39.532 38.000 -0.126 0.000 1.314 235 I HN 0.651 nan 8.210 nan 0.000 0.445 236 D N 4.923 125.172 120.400 -0.251 0.000 2.499 236 D HA 0.272 4.912 4.640 -0.000 0.000 0.225 236 D C 0.866 177.061 176.300 -0.176 0.000 1.124 236 D CA -0.268 53.612 54.000 -0.200 0.000 0.938 236 D CB 0.868 41.579 40.800 -0.149 0.000 1.014 236 D HN 0.748 nan 8.370 nan 0.000 0.517 237 G N 2.411 111.044 108.800 -0.277 0.000 3.414 237 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.258 237 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.258 237 G C 1.307 176.276 174.900 0.114 0.000 1.348 237 G CA -0.088 44.955 45.100 -0.094 0.000 1.319 237 G HN 0.392 nan 8.290 nan 0.000 0.555 238 T N 1.023 115.627 114.554 0.084 0.000 2.580 238 T HA -0.221 4.129 4.350 -0.000 0.000 0.265 238 T C 1.897 176.827 174.700 0.384 0.000 1.063 238 T CA 1.295 63.526 62.100 0.218 0.000 1.170 238 T CB -0.317 68.543 68.868 -0.013 0.000 0.863 238 T HN 0.290 nan 8.240 nan 0.000 0.418 239 F N 1.455 121.636 119.950 0.384 0.000 2.202 239 F HA -0.048 4.479 4.527 -0.000 0.000 0.301 239 F C 2.450 178.378 175.800 0.213 0.000 1.082 239 F CA 0.662 58.912 58.000 0.417 0.000 1.313 239 F CB -0.929 38.186 39.000 0.191 0.000 1.024 239 F HN 0.164 nan 8.300 nan 0.000 0.495 240 A N -1.292 121.708 122.820 0.299 0.000 1.832 240 A HA 0.105 4.425 4.320 -0.000 0.000 0.214 240 A C 0.851 178.431 177.584 -0.008 0.000 1.204 240 A CA 1.630 53.729 52.037 0.103 0.000 0.606 240 A CB -0.755 18.293 19.000 0.080 0.000 0.849 240 A HN 0.266 nan 8.150 nan 0.000 0.445 241 T N -1.633 112.974 114.554 0.090 0.000 0.541 241 T HA -0.055 4.295 4.350 -0.000 0.000 0.774 241 T C -2.389 172.294 174.700 -0.027 0.000 0.992 241 T CA 0.036 62.112 62.100 -0.039 0.000 4.077 241 T CB -0.525 68.218 68.868 -0.208 0.000 2.303 241 T HN 0.237 nan 8.240 nan 0.000 0.398 242 P HA -0.058 nan 4.420 nan 0.000 0.220 242 P C 1.606 178.871 177.300 -0.058 0.000 1.144 242 P CA 1.124 64.194 63.100 -0.050 0.000 0.800 242 P CB -0.001 31.630 31.700 -0.116 0.000 0.772 243 L N -0.976 120.198 121.223 -0.080 0.000 2.131 243 L HA -0.033 4.307 4.340 -0.000 0.000 0.206 243 L C 1.970 178.791 176.870 -0.081 0.000 1.087 243 L CA 1.190 55.986 54.840 -0.073 0.000 0.767 243 L CB -0.867 41.152 42.059 -0.066 0.000 0.917 243 L HN -0.045 nan 8.230 nan 0.000 0.441 244 N N -0.050 118.590 118.700 -0.099 0.000 2.412 244 N HA -0.020 4.720 4.740 -0.000 0.000 0.184 244 N C 0.039 175.475 175.510 -0.124 0.000 1.101 244 N CA 0.242 53.213 53.050 -0.132 0.000 0.881 244 N CB 0.381 38.772 38.487 -0.161 0.000 0.969 244 N HN 0.494 nan 8.380 nan 0.000 0.459 245 Q N -1.202 118.555 119.800 -0.071 0.000 2.646 245 Q HA 0.171 4.511 4.340 -0.000 0.000 0.260 245 Q C -1.793 174.200 176.000 -0.013 0.000 0.975 245 Q CA -0.821 54.950 55.803 -0.053 0.000 0.936 245 Q CB 0.783 29.486 28.738 -0.059 0.000 1.591 245 Q HN -0.248 nan 8.270 nan 0.000 0.412 246 K N 1.894 122.286 120.400 -0.014 0.000 2.724 246 K HA 0.368 4.688 4.320 -0.000 0.000 0.198 246 K C 0.750 177.356 176.600 0.010 0.000 1.099 246 K CA 0.350 56.640 56.287 0.005 0.000 1.025 246 K CB 1.030 33.528 32.500 -0.004 0.000 1.509 246 K HN 0.722 nan 8.250 nan 0.000 0.564 247 A N 1.691 124.518 122.820 0.013 0.000 1.969 247 A HA -0.246 4.074 4.320 -0.000 0.000 0.223 247 A C 1.995 179.593 177.584 0.023 0.000 1.218 247 A CA 1.657 53.699 52.037 0.009 0.000 0.667 247 A CB -0.580 18.416 19.000 -0.006 0.000 0.826 247 A HN 0.550 nan 8.150 nan 0.000 0.472 248 L N -1.345 119.894 121.223 0.027 0.000 2.012 248 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 248 L C 3.135 180.023 176.870 0.031 0.000 1.073 248 L CA 1.334 56.194 54.840 0.034 0.000 0.748 248 L CB -0.595 41.481 42.059 0.029 0.000 0.891 248 L HN 0.484 nan 8.230 nan 0.000 0.431 249 A N -0.410 122.422 122.820 0.020 0.000 1.972 249 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 249 A C 2.166 179.762 177.584 0.020 0.000 1.169 249 A CA 1.162 53.208 52.037 0.015 0.000 0.635 249 A CB -0.585 18.418 19.000 0.005 0.000 0.810 249 A HN 0.377 nan 8.150 nan 0.000 0.446 250 L N -1.884 119.352 121.223 0.022 0.000 2.362 250 L HA -0.022 4.318 4.340 -0.000 0.000 0.219 250 L C 1.903 178.804 176.870 0.052 0.000 1.134 250 L CA 1.321 56.177 54.840 0.026 0.000 0.807 250 L CB -0.516 41.553 42.059 0.017 0.000 0.927 250 L HN 0.669 nan 8.230 nan 0.000 0.447 251 G N -1.250 107.593 108.800 0.070 0.000 2.336 251 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.194 251 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.194 251 G C 0.512 175.534 174.900 0.204 0.000 0.999 251 G CA -0.094 45.083 45.100 0.127 0.000 0.669 251 G HN 0.458 nan 8.290 nan 0.000 0.482 252 A N 0.552 123.450 122.820 0.130 0.000 2.547 252 A HA 0.456 4.776 4.320 -0.000 0.000 0.233 252 A C 1.190 178.861 177.584 0.145 0.000 1.067 252 A CA 1.239 53.348 52.037 0.121 0.000 0.763 252 A CB 0.220 19.253 19.000 0.056 0.000 1.007 252 A HN 0.227 nan 8.150 nan 0.000 0.506 253 D N -0.140 120.353 120.400 0.155 0.000 2.216 253 D HA 0.174 4.814 4.640 -0.000 0.000 0.208 253 D C 0.128 176.475 176.300 0.078 0.000 0.960 253 D CA 1.140 55.226 54.000 0.143 0.000 0.861 253 D CB 0.124 41.034 40.800 0.183 0.000 0.985 253 D HN 0.439 nan 8.370 nan 0.000 0.493 254 L N 0.468 121.728 121.223 0.061 0.000 2.445 254 L HA 0.459 4.799 4.340 -0.000 0.000 0.262 254 L C -1.025 175.852 176.870 0.012 0.000 0.974 254 L CA -0.837 54.024 54.840 0.034 0.000 0.822 254 L CB 3.472 45.550 42.059 0.032 0.000 1.339 254 L HN -0.295 nan 8.230 nan 0.000 0.409 255 V N 4.331 124.240 119.914 -0.009 0.000 2.709 255 V HA 0.768 4.888 4.120 -0.000 0.000 0.308 255 V C -1.480 174.551 176.094 -0.104 0.000 1.062 255 V CA -0.429 61.828 62.300 -0.072 0.000 0.901 255 V CB 2.156 33.949 31.823 -0.051 0.000 1.003 255 V HN 0.613 nan 8.190 nan 0.000 0.425 256 L N 4.427 125.514 121.223 -0.227 0.000 2.434 256 L HA 0.798 5.138 4.340 -0.000 0.000 0.260 256 L C -0.817 175.839 176.870 -0.357 0.000 0.983 256 L CA -0.356 54.382 54.840 -0.171 0.000 0.820 256 L CB 2.342 44.368 42.059 -0.055 0.000 1.361 256 L HN 0.732 nan 8.230 nan 0.000 0.410 257 H N 0.295 119.347 119.070 -0.031 0.000 2.894 257 H HA 0.462 5.018 4.556 -0.000 0.000 0.368 257 H C -0.980 174.295 175.328 -0.089 0.000 1.181 257 H CA -0.883 55.139 56.048 -0.044 0.000 1.146 257 H CB 2.314 32.066 29.762 -0.017 0.000 1.839 257 H HN 0.721 nan 8.280 nan 0.000 0.557 258 S N 0.984 116.681 115.700 -0.004 0.000 3.170 258 S HA 0.290 4.760 4.470 -0.000 0.000 0.257 258 S C 1.306 175.835 174.600 -0.119 0.000 1.284 258 S CA -0.159 57.967 58.200 -0.124 0.000 0.973 258 S CB -0.456 62.583 63.200 -0.268 0.000 1.330 258 S HN 0.707 nan 8.310 nan 0.000 0.493 259 A N 3.679 126.461 122.820 -0.065 0.000 2.159 259 A HA -0.119 4.201 4.320 -0.000 0.000 0.222 259 A C 2.125 179.639 177.584 -0.116 0.000 1.163 259 A CA 2.354 54.348 52.037 -0.071 0.000 0.664 259 A CB -1.360 17.604 19.000 -0.061 0.000 0.803 259 A HN 0.757 nan 8.150 nan 0.000 0.470 260 T N -0.093 114.364 114.554 -0.162 0.000 2.778 260 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 260 T C 1.772 176.306 174.700 -0.277 0.000 1.050 260 T CA 1.665 63.646 62.100 -0.198 0.000 1.137 260 T CB -0.093 68.640 68.868 -0.225 0.000 0.860 260 T HN 0.592 nan 8.240 nan 0.000 0.468 261 K N 0.362 120.537 120.400 -0.376 0.000 2.103 261 K HA 0.202 4.522 4.320 -0.000 0.000 0.215 261 K C 1.902 178.268 176.600 -0.391 0.000 1.027 261 K CA 0.661 56.600 56.287 -0.579 0.000 0.953 261 K CB -0.918 30.988 32.500 -0.990 0.000 0.904 261 K HN 0.239 nan 8.250 nan 0.000 0.454 262 F N 1.971 121.850 119.950 -0.117 0.000 2.118 262 F HA 0.061 4.588 4.527 -0.000 0.000 0.293 262 F C 2.514 178.293 175.800 -0.035 0.000 1.102 262 F CA 0.684 58.669 58.000 -0.025 0.000 1.247 262 F CB -0.915 38.105 39.000 0.033 0.000 1.017 262 F HN -0.045 nan 8.300 nan 0.000 0.475 263 L N -0.381 120.916 121.223 0.123 0.000 2.021 263 L HA -0.243 4.097 4.340 -0.000 0.000 0.215 263 L C 2.622 179.512 176.870 0.033 0.000 1.074 263 L CA 1.772 56.630 54.840 0.029 0.000 0.760 263 L CB -1.473 40.560 42.059 -0.044 0.000 0.889 263 L HN 0.316 nan 8.230 nan 0.000 0.433 264 G N -1.467 107.341 108.800 0.014 0.000 2.453 264 G HA2 0.034 3.994 3.960 -0.000 0.000 0.215 264 G HA3 0.034 3.994 3.960 -0.000 0.000 0.215 264 G C 1.289 176.283 174.900 0.156 0.000 1.147 264 G CA 0.489 45.611 45.100 0.037 0.000 0.802 264 G HN 0.542 nan 8.290 nan 0.000 0.535 265 G N -0.191 108.651 108.800 0.069 0.000 2.439 265 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.305 265 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.305 265 G C 0.561 175.403 174.900 -0.098 0.000 0.966 265 G CA 1.385 46.496 45.100 0.018 0.000 0.890 265 G HN 0.665 nan 8.290 nan 0.000 0.513 266 H N -1.174 117.864 119.070 -0.052 0.000 3.398 266 H HA 0.207 4.763 4.556 -0.000 0.000 0.260 266 H C 1.305 176.590 175.328 -0.071 0.000 1.189 266 H CA -0.120 55.902 56.048 -0.043 0.000 1.145 266 H CB 0.441 30.182 29.762 -0.036 0.000 1.599 266 H HN 0.327 nan 8.280 nan 0.000 0.615 267 N N 1.839 120.525 118.700 -0.023 0.000 2.708 267 N HA -0.168 4.572 4.740 -0.000 0.000 0.249 267 N C -0.545 174.928 175.510 -0.062 0.000 1.097 267 N CA 1.488 54.489 53.050 -0.082 0.000 0.710 267 N CB -1.021 37.397 38.487 -0.115 0.000 1.032 267 N HN 0.715 nan 8.380 nan 0.000 0.551 268 D N -1.705 118.678 120.400 -0.027 0.000 2.620 268 D HA 0.358 4.998 4.640 -0.000 0.000 0.260 268 D C 0.134 176.410 176.300 -0.040 0.000 1.367 268 D CA -0.436 53.545 54.000 -0.032 0.000 0.805 268 D CB 0.240 41.035 40.800 -0.008 0.000 1.096 268 D HN 0.100 nan 8.370 nan 0.000 0.488 269 V N -0.191 119.691 119.914 -0.053 0.000 3.106 269 V HA 0.357 4.477 4.120 -0.000 0.000 0.280 269 V C -2.073 173.977 176.094 -0.073 0.000 1.525 269 V CA -0.865 61.403 62.300 -0.054 0.000 0.999 269 V CB 1.935 33.731 31.823 -0.045 0.000 1.186 269 V HN 0.128 nan 8.190 nan 0.000 0.448 270 L N 4.998 126.180 121.223 -0.067 0.000 2.334 270 L HA 1.046 5.386 4.340 -0.000 0.000 0.273 270 L C 0.016 176.846 176.870 -0.066 0.000 1.013 270 L CA -0.316 54.476 54.840 -0.079 0.000 0.816 270 L CB 1.680 43.697 42.059 -0.070 0.000 1.278 270 L HN 1.085 nan 8.230 nan 0.000 0.431 271 A N 1.273 124.046 122.820 -0.078 0.000 2.585 271 A HA 0.678 4.998 4.320 -0.000 0.000 0.299 271 A C -0.841 176.698 177.584 -0.074 0.000 1.047 271 A CA -0.084 51.916 52.037 -0.063 0.000 0.723 271 A CB 1.223 20.191 19.000 -0.052 0.000 1.275 271 A HN 0.808 nan 8.150 nan 0.000 0.408 272 G N -0.819 107.942 108.800 -0.066 0.000 2.537 272 G HA2 0.846 4.806 3.960 -0.000 0.000 0.308 272 G HA3 0.846 4.806 3.960 -0.000 0.000 0.308 272 G C -0.334 174.532 174.900 -0.056 0.000 1.237 272 G CA -0.122 44.936 45.100 -0.069 0.000 0.968 272 G HN 2.433 nan 8.290 nan 0.000 0.481 273 C N -0.311 118.969 119.300 -0.034 0.000 3.171 273 C HA 0.827 5.287 4.460 -0.000 0.000 0.336 273 C C -0.943 174.045 174.990 -0.003 0.000 1.198 273 C CA -1.112 57.892 59.018 -0.024 0.000 1.319 273 C CB 0.331 28.070 27.740 -0.002 0.000 1.682 273 C HN 0.726 nan 8.230 nan 0.000 0.497 274 I N 2.828 123.383 120.570 -0.025 0.000 2.545 274 I HA 0.656 4.826 4.170 -0.000 0.000 0.292 274 I C -0.168 175.946 176.117 -0.004 0.000 1.040 274 I CA -0.118 61.172 61.300 -0.018 0.000 1.068 274 I CB 2.488 40.458 38.000 -0.049 0.000 1.251 274 I HN 0.905 nan 8.210 nan 0.000 0.424 275 S N 2.974 118.683 115.700 0.015 0.000 2.549 275 S HA 0.984 5.454 4.470 -0.000 0.000 0.280 275 S C -0.245 174.365 174.600 0.016 0.000 1.109 275 S CA -0.784 57.427 58.200 0.018 0.000 0.905 275 S CB 2.426 65.649 63.200 0.038 0.000 1.081 275 S HN 1.085 nan 8.310 nan 0.000 0.477 276 G N 1.021 109.829 108.800 0.013 0.000 2.323 276 G HA2 0.513 4.473 3.960 -0.000 0.000 0.291 276 G HA3 0.513 4.473 3.960 -0.000 0.000 0.291 276 G C -3.595 171.312 174.900 0.012 0.000 1.278 276 G CA -0.757 44.353 45.100 0.016 0.000 0.860 276 G HN 0.528 nan 8.290 nan 0.000 0.504 277 P HA 0.189 nan 4.420 nan 0.000 0.268 277 P C 1.252 178.555 177.300 0.005 0.000 1.205 277 P CA -0.316 62.789 63.100 0.009 0.000 0.771 277 P CB 1.500 33.205 31.700 0.009 0.000 0.858 278 L N 2.818 124.043 121.223 0.003 0.000 1.971 278 L HA -0.238 4.102 4.340 -0.000 0.000 0.215 278 L C 2.597 179.465 176.870 -0.002 0.000 1.072 278 L CA 1.922 56.761 54.840 -0.000 0.000 0.758 278 L CB -0.493 41.566 42.059 0.000 0.000 0.889 278 L HN 0.469 nan 8.230 nan 0.000 0.433 279 K N -0.216 120.184 120.400 -0.001 0.000 2.207 279 K HA -0.261 4.059 4.320 -0.000 0.000 0.208 279 K C 1.882 178.482 176.600 0.000 0.000 1.046 279 K CA 1.880 58.167 56.287 -0.001 0.000 0.929 279 K CB -0.198 32.302 32.500 0.001 0.000 0.720 279 K HN 0.402 nan 8.250 nan 0.000 0.463 280 L N -0.667 120.558 121.223 0.003 0.000 2.116 280 L HA -0.101 4.239 4.340 -0.000 0.000 0.200 280 L C 2.438 179.305 176.870 -0.005 0.000 1.084 280 L CA 0.610 55.453 54.840 0.005 0.000 0.766 280 L CB -0.661 41.406 42.059 0.014 0.000 0.930 280 L HN -0.006 nan 8.230 nan 0.000 0.453 281 V N 0.507 120.416 119.914 -0.008 0.000 2.277 281 V HA -0.378 3.741 4.120 -0.000 0.000 0.253 281 V C 2.749 178.824 176.094 -0.031 0.000 1.067 281 V CA 2.691 64.978 62.300 -0.021 0.000 1.047 281 V CB -0.373 31.439 31.823 -0.019 0.000 0.649 281 V HN 0.746 nan 8.190 nan 0.000 0.447 282 S N -0.821 114.865 115.700 -0.024 0.000 2.359 282 S HA -0.314 4.156 4.470 -0.000 0.000 0.223 282 S C 1.895 176.473 174.600 -0.037 0.000 1.039 282 S CA 1.766 59.947 58.200 -0.031 0.000 1.042 282 S CB -0.877 62.311 63.200 -0.019 0.000 0.915 282 S HN 0.749 nan 8.310 nan 0.000 0.439 283 E N 1.269 121.455 120.200 -0.023 0.000 2.147 283 E HA -0.157 4.193 4.350 -0.000 0.000 0.199 283 E C 2.101 178.688 176.600 -0.021 0.000 1.005 283 E CA 1.638 58.028 56.400 -0.017 0.000 0.810 283 E CB -0.416 29.279 29.700 -0.007 0.000 0.736 283 E HN 0.696 nan 8.360 nan 0.000 0.460 284 I N 0.015 120.568 120.570 -0.028 0.000 2.193 284 I HA -0.227 3.943 4.170 -0.000 0.000 0.240 284 I C 2.734 178.832 176.117 -0.032 0.000 1.084 284 I CA 0.911 62.194 61.300 -0.027 0.000 1.365 284 I CB -0.453 37.521 38.000 -0.044 0.000 1.064 284 I HN 0.010 nan 8.210 nan 0.000 0.410 285 R N 1.758 122.212 120.500 -0.077 0.000 2.140 285 R HA -0.253 4.087 4.340 -0.000 0.000 0.250 285 R C 2.055 178.207 176.300 -0.248 0.000 1.150 285 R CA 2.251 58.259 56.100 -0.153 0.000 0.966 285 R CB -0.340 29.853 30.300 -0.178 0.000 0.869 285 R HN 0.344 nan 8.270 nan 0.000 0.445 286 N N 0.335 118.946 118.700 -0.148 0.000 2.013 286 N HA -0.192 4.548 4.740 -0.000 0.000 0.195 286 N C 1.575 177.082 175.510 -0.005 0.000 1.051 286 N CA 1.593 54.594 53.050 -0.081 0.000 0.851 286 N CB -0.652 37.820 38.487 -0.025 0.000 1.044 286 N HN 0.244 nan 8.380 nan 0.000 0.422 287 L N 0.779 122.012 121.223 0.016 0.000 2.129 287 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 287 L C 2.145 179.062 176.870 0.077 0.000 1.087 287 L CA 1.878 56.746 54.840 0.045 0.000 0.757 287 L CB -1.090 40.993 42.059 0.040 0.000 0.896 287 L HN 0.347 nan 8.230 nan 0.000 0.434 288 H N -1.015 118.041 119.070 -0.024 0.000 2.321 288 H HA -0.183 4.372 4.556 -0.000 0.000 0.300 288 H C 2.144 177.548 175.328 0.127 0.000 1.087 288 H CA 2.380 58.433 56.048 0.008 0.000 1.319 288 H CB -0.455 29.275 29.762 -0.054 0.000 1.379 288 H HN 0.633 nan 8.280 nan 0.000 0.501 289 H N -1.094 117.968 119.070 -0.014 0.000 2.492 289 H HA -0.090 4.466 4.556 -0.000 0.000 0.296 289 H C 1.955 177.308 175.328 0.042 0.000 1.095 289 H CA 0.933 56.997 56.048 0.027 0.000 1.281 289 H CB 0.194 29.993 29.762 0.061 0.000 1.374 289 H HN 0.371 nan 8.280 nan 0.000 0.545 290 I N 0.025 120.671 120.570 0.127 0.000 2.364 290 I HA -0.188 3.982 4.170 -0.000 0.000 0.241 290 I C 1.879 178.021 176.117 0.042 0.000 1.082 290 I CA 0.521 61.871 61.300 0.085 0.000 1.401 290 I CB -0.005 38.034 38.000 0.065 0.000 1.126 290 I HN 0.173 nan 8.210 nan 0.000 0.429 291 L N 1.157 122.395 121.223 0.024 0.000 2.349 291 L HA -0.070 4.270 4.340 -0.000 0.000 0.220 291 L C 1.061 177.927 176.870 -0.008 0.000 1.130 291 L CA 0.745 55.597 54.840 0.020 0.000 0.791 291 L CB -1.662 40.423 42.059 0.043 0.000 0.918 291 L HN 0.570 nan 8.230 nan 0.000 0.444 292 G N 0.946 109.705 108.800 -0.069 0.000 2.325 292 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.274 292 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.274 292 G C 0.572 175.445 174.900 -0.044 0.000 0.921 292 G CA 0.277 45.330 45.100 -0.078 0.000 1.340 292 G HN 0.566 nan 8.290 nan 0.000 0.447 293 G N -0.073 108.691 108.800 -0.061 0.000 4.044 293 G HA2 0.701 4.660 3.960 -0.000 0.000 0.297 293 G HA3 0.701 4.660 3.960 -0.000 0.000 0.297 293 G C 0.820 175.858 174.900 0.231 0.000 1.101 293 G CA 0.822 45.991 45.100 0.115 0.000 0.884 293 G HN 1.742 nan 8.290 nan 0.000 0.538 294 A N 0.231 123.149 122.820 0.164 0.000 2.613 294 A HA 0.327 4.647 4.320 -0.000 0.000 0.230 294 A C 0.108 177.776 177.584 0.140 0.000 1.051 294 A CA 0.157 52.330 52.037 0.227 0.000 0.754 294 A CB 0.367 19.456 19.000 0.148 0.000 0.979 294 A HN 0.894 nan 8.150 nan 0.000 0.510 295 L N 2.871 124.169 121.223 0.124 0.000 2.275 295 L HA 0.294 4.634 4.340 -0.000 0.000 0.288 295 L C 0.475 177.365 176.870 0.033 0.000 1.046 295 L CA -0.484 54.391 54.840 0.059 0.000 0.805 295 L CB 0.794 42.876 42.059 0.039 0.000 1.193 295 L HN 0.823 nan 8.230 nan 0.000 0.426 296 N N 5.721 124.427 118.700 0.011 0.000 2.458 296 N HA 0.061 4.801 4.740 -0.000 0.000 0.258 296 N C -1.941 173.565 175.510 -0.006 0.000 1.219 296 N CA -0.984 52.061 53.050 -0.008 0.000 0.902 296 N CB 1.498 39.975 38.487 -0.017 0.000 1.076 296 N HN 0.476 nan 8.380 nan 0.000 0.455 297 P HA -0.145 nan 4.420 nan 0.000 0.214 297 P C 0.989 178.303 177.300 0.022 0.000 1.163 297 P CA 1.376 64.471 63.100 -0.008 0.000 0.889 297 P CB 0.186 31.861 31.700 -0.043 0.000 0.790 298 N N -0.515 118.187 118.700 0.002 0.000 2.091 298 N HA -0.202 4.538 4.740 -0.000 0.000 0.193 298 N C 1.704 177.250 175.510 0.059 0.000 1.021 298 N CA 1.808 54.873 53.050 0.025 0.000 0.862 298 N CB -0.737 37.745 38.487 -0.009 0.000 1.018 298 N HN 0.099 nan 8.380 nan 0.000 0.429 299 A N 1.380 124.214 122.820 0.023 0.000 1.845 299 A HA -0.025 4.295 4.320 -0.000 0.000 0.215 299 A C 2.482 180.075 177.584 0.015 0.000 1.195 299 A CA 2.149 54.192 52.037 0.010 0.000 0.616 299 A CB -1.046 17.951 19.000 -0.006 0.000 0.832 299 A HN 0.335 nan 8.150 nan 0.000 0.443 300 A N -1.397 121.437 122.820 0.023 0.000 1.903 300 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 300 A C 2.172 179.771 177.584 0.024 0.000 1.191 300 A CA 2.079 54.127 52.037 0.018 0.000 0.638 300 A CB -1.013 18.005 19.000 0.029 0.000 0.823 300 A HN 0.801 nan 8.150 nan 0.000 0.451 301 Y N 0.408 120.680 120.300 -0.045 0.000 2.070 301 Y HA -0.213 4.337 4.550 -0.000 0.000 0.280 301 Y C 2.103 177.967 175.900 -0.060 0.000 1.148 301 Y CA 1.903 59.974 58.100 -0.049 0.000 1.125 301 Y CB -0.499 37.932 38.460 -0.049 0.000 0.975 301 Y HN 0.231 nan 8.280 nan 0.000 0.492 302 L N -0.318 120.893 121.223 -0.020 0.000 2.034 302 L HA -0.334 4.005 4.340 -0.000 0.000 0.217 302 L C 2.477 179.226 176.870 -0.201 0.000 1.077 302 L CA 2.026 56.793 54.840 -0.123 0.000 0.769 302 L CB -0.746 41.288 42.059 -0.042 0.000 0.890 302 L HN 0.351 nan 8.230 nan 0.000 0.435 303 I N -0.380 120.107 120.570 -0.138 0.000 2.163 303 I HA -0.323 3.847 4.170 -0.000 0.000 0.240 303 I C 2.451 178.468 176.117 -0.168 0.000 1.081 303 I CA 1.418 62.645 61.300 -0.121 0.000 1.353 303 I CB -0.204 37.748 38.000 -0.081 0.000 1.054 303 I HN 0.160 nan 8.210 nan 0.000 0.407 304 I N 0.174 120.618 120.570 -0.210 0.000 2.194 304 I HA -0.357 3.813 4.170 -0.000 0.000 0.246 304 I C 2.799 178.736 176.117 -0.301 0.000 1.093 304 I CA 1.377 62.536 61.300 -0.235 0.000 1.355 304 I CB -0.508 37.346 38.000 -0.244 0.000 1.046 304 I HN 0.233 nan 8.210 nan 0.000 0.413 305 R N 0.926 121.147 120.500 -0.465 0.000 2.081 305 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 305 R C 2.309 178.465 176.300 -0.240 0.000 1.131 305 R CA 1.682 57.530 56.100 -0.419 0.000 0.960 305 R CB -0.563 29.420 30.300 -0.528 0.000 0.856 305 R HN 0.469 nan 8.270 nan 0.000 0.436 306 G N 0.792 109.467 108.800 -0.208 0.000 2.433 306 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 306 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 306 G C 1.463 176.363 174.900 0.001 0.000 1.186 306 G CA 0.654 45.713 45.100 -0.068 0.000 0.779 306 G HN 0.230 nan 8.290 nan 0.000 0.543 307 M N 0.569 120.142 119.600 -0.045 0.000 2.530 307 M HA -0.038 4.441 4.480 -0.000 0.000 0.261 307 M C 2.144 178.430 176.300 -0.025 0.000 1.067 307 M CA 0.823 56.103 55.300 -0.034 0.000 1.071 307 M CB -0.331 32.221 32.600 -0.080 0.000 1.405 307 M HN 0.114 nan 8.290 nan 0.000 0.478 308 K N 0.219 120.593 120.400 -0.043 0.000 2.209 308 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 308 K C 1.603 178.259 176.600 0.093 0.000 1.048 308 K CA 1.644 57.914 56.287 -0.029 0.000 0.940 308 K CB -0.338 32.123 32.500 -0.065 0.000 0.729 308 K HN 0.467 nan 8.250 nan 0.000 0.451 309 T N -1.719 112.902 114.554 0.110 0.000 3.331 309 T HA 0.155 4.505 4.350 -0.000 0.000 0.282 309 T C 1.197 175.988 174.700 0.151 0.000 1.010 309 T CA -0.434 61.742 62.100 0.126 0.000 0.928 309 T CB 0.053 68.960 68.868 0.066 0.000 1.154 309 T HN -0.112 nan 8.240 nan 0.000 0.516 310 L N 3.051 124.412 121.223 0.229 0.000 1.943 310 L HA -0.075 4.265 4.340 -0.000 0.000 0.215 310 L C 2.715 179.712 176.870 0.212 0.000 1.074 310 L CA 2.503 57.450 54.840 0.177 0.000 0.759 310 L CB -0.988 41.127 42.059 0.092 0.000 0.888 310 L HN 0.641 nan 8.230 nan 0.000 0.433 311 H N -0.415 118.646 119.070 -0.016 0.000 2.267 311 H HA -0.243 4.313 4.556 -0.000 0.000 0.291 311 H C 2.304 177.634 175.328 0.004 0.000 1.094 311 H CA 2.215 58.254 56.048 -0.015 0.000 1.227 311 H CB -1.571 28.181 29.762 -0.017 0.000 1.351 311 H HN 0.321 nan 8.280 nan 0.000 0.483 312 L N 0.764 121.674 121.223 -0.522 0.000 2.010 312 L HA -0.247 4.093 4.340 -0.000 0.000 0.219 312 L C 2.955 179.765 176.870 -0.100 0.000 1.077 312 L CA 2.215 56.849 54.840 -0.344 0.000 0.773 312 L CB -0.810 41.028 42.059 -0.368 0.000 0.892 312 L HN 0.332 nan 8.230 nan 0.000 0.436 313 R N -1.036 119.445 120.500 -0.032 0.000 2.070 313 R HA -0.130 4.210 4.340 -0.000 0.000 0.227 313 R C 2.195 178.534 176.300 0.065 0.000 1.147 313 R CA 1.444 57.569 56.100 0.041 0.000 0.924 313 R CB -0.663 29.684 30.300 0.079 0.000 0.827 313 R HN 0.137 nan 8.270 nan 0.000 0.431 314 V N 1.570 121.518 119.914 0.057 0.000 2.252 314 V HA -0.395 3.725 4.120 -0.000 0.000 0.255 314 V C 2.442 178.556 176.094 0.033 0.000 1.071 314 V CA 2.131 64.440 62.300 0.015 0.000 1.050 314 V CB -0.739 31.059 31.823 -0.042 0.000 0.654 314 V HN 0.443 nan 8.190 nan 0.000 0.448 315 Q N -0.772 119.044 119.800 0.026 0.000 1.967 315 Q HA -0.380 3.960 4.340 -0.000 0.000 0.210 315 Q C 2.433 178.459 176.000 0.042 0.000 1.005 315 Q CA 2.665 58.484 55.803 0.026 0.000 0.862 315 Q CB -0.298 28.444 28.738 0.006 0.000 0.939 315 Q HN 0.720 nan 8.270 nan 0.000 0.417 316 Q N 0.277 120.101 119.800 0.039 0.000 2.096 316 Q HA -0.256 4.084 4.340 -0.000 0.000 0.208 316 Q C 1.908 177.965 176.000 0.096 0.000 0.993 316 Q CA 2.310 58.147 55.803 0.055 0.000 0.862 316 Q CB -0.140 28.632 28.738 0.056 0.000 0.915 316 Q HN 0.402 nan 8.270 nan 0.000 0.416 317 Q N -0.429 119.453 119.800 0.138 0.000 2.050 317 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 317 Q C 1.990 178.112 176.000 0.203 0.000 0.980 317 Q CA 1.334 57.267 55.803 0.217 0.000 0.840 317 Q CB -0.387 28.531 28.738 0.299 0.000 0.898 317 Q HN 0.462 nan 8.270 nan 0.000 0.424 318 N N 0.744 119.544 118.700 0.167 0.000 2.061 318 N HA -0.133 4.607 4.740 -0.000 0.000 0.193 318 N C 1.908 177.520 175.510 0.169 0.000 1.030 318 N CA 1.562 54.735 53.050 0.204 0.000 0.856 318 N CB -0.368 38.204 38.487 0.143 0.000 1.023 318 N HN 0.115 nan 8.380 nan 0.000 0.424 319 S N 0.222 115.971 115.700 0.083 0.000 2.361 319 S HA -0.111 4.359 4.470 -0.000 0.000 0.214 319 S C 2.077 176.640 174.600 -0.061 0.000 1.034 319 S CA 1.787 59.988 58.200 0.002 0.000 1.025 319 S CB -0.967 62.209 63.200 -0.040 0.000 0.996 319 S HN 0.384 nan 8.310 nan 0.000 0.422 320 T N 2.796 117.328 114.554 -0.037 0.000 2.684 320 T HA -0.276 4.074 4.350 -0.000 0.000 0.267 320 T C 1.959 176.454 174.700 -0.341 0.000 1.032 320 T CA 1.597 63.673 62.100 -0.039 0.000 1.155 320 T CB -0.833 68.035 68.868 0.000 0.000 0.857 320 T HN 0.495 nan 8.240 nan 0.000 0.457 321 A N 1.379 124.042 122.820 -0.262 0.000 1.834 321 A HA -0.061 4.258 4.320 -0.000 0.000 0.216 321 A C 2.199 179.483 177.584 -0.501 0.000 1.203 321 A CA 1.742 53.579 52.037 -0.334 0.000 0.621 321 A CB -1.149 17.899 19.000 0.079 0.000 0.841 321 A HN 0.369 nan 8.150 nan 0.000 0.446 322 L N 0.357 121.378 121.223 -0.336 0.000 1.957 322 L HA -0.289 4.051 4.340 -0.000 0.000 0.228 322 L C 2.713 179.446 176.870 -0.228 0.000 1.086 322 L CA 2.662 57.347 54.840 -0.259 0.000 0.796 322 L CB -0.932 41.131 42.059 0.007 0.000 0.900 322 L HN 0.500 nan 8.230 nan 0.000 0.439 323 R N -1.257 119.136 120.500 -0.178 0.000 2.143 323 R HA -0.272 4.068 4.340 -0.000 0.000 0.239 323 R C 2.086 178.352 176.300 -0.057 0.000 1.126 323 R CA 1.967 57.981 56.100 -0.144 0.000 0.927 323 R CB -1.189 28.912 30.300 -0.332 0.000 0.860 323 R HN 0.401 nan 8.270 nan 0.000 0.433 324 M N 0.589 120.157 119.600 -0.053 0.000 2.144 324 M HA -0.130 4.350 4.480 -0.000 0.000 0.260 324 M C 2.474 178.665 176.300 -0.182 0.000 1.067 324 M CA 1.740 56.932 55.300 -0.180 0.000 1.095 324 M CB -1.322 30.919 32.600 -0.598 0.000 1.365 324 M HN 0.305 nan 8.290 nan 0.000 0.406 325 A N 0.352 123.036 122.820 -0.227 0.000 1.842 325 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 325 A C 2.020 179.539 177.584 -0.109 0.000 1.206 325 A CA 2.172 54.106 52.037 -0.171 0.000 0.630 325 A CB -0.964 17.854 19.000 -0.303 0.000 0.839 325 A HN 0.596 nan 8.150 nan 0.000 0.447 326 E N -0.318 119.821 120.200 -0.102 0.000 2.048 326 E HA -0.255 4.095 4.350 -0.000 0.000 0.202 326 E C 1.944 178.506 176.600 -0.064 0.000 1.021 326 E CA 1.608 57.965 56.400 -0.073 0.000 0.825 326 E CB -0.555 29.104 29.700 -0.069 0.000 0.756 326 E HN 0.680 nan 8.360 nan 0.000 0.454 327 I N 1.115 121.652 120.570 -0.055 0.000 2.181 327 I HA -0.338 3.832 4.170 -0.000 0.000 0.247 327 I C 2.517 178.604 176.117 -0.050 0.000 1.081 327 I CA 1.188 62.468 61.300 -0.034 0.000 1.340 327 I CB -0.316 37.677 38.000 -0.012 0.000 1.036 327 I HN 0.157 nan 8.210 nan 0.000 0.417 328 L N 0.081 121.236 121.223 -0.113 0.000 2.044 328 L HA -0.205 4.135 4.340 -0.000 0.000 0.205 328 L C 2.639 179.444 176.870 -0.107 0.000 1.075 328 L CA 1.527 56.254 54.840 -0.188 0.000 0.747 328 L CB -0.526 41.326 42.059 -0.345 0.000 0.903 328 L HN 0.293 nan 8.230 nan 0.000 0.435 329 E N 0.499 120.652 120.200 -0.079 0.000 2.085 329 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 329 E C 2.058 178.627 176.600 -0.051 0.000 0.994 329 E CA 1.544 57.910 56.400 -0.057 0.000 0.801 329 E CB -0.008 29.658 29.700 -0.055 0.000 0.743 329 E HN 0.438 nan 8.360 nan 0.000 0.453 330 A N 0.690 123.484 122.820 -0.044 0.000 2.014 330 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 330 A C 1.173 178.732 177.584 -0.041 0.000 1.163 330 A CA 0.550 52.558 52.037 -0.047 0.000 0.652 330 A CB -0.612 18.359 19.000 -0.049 0.000 0.808 330 A HN 0.449 nan 8.150 nan 0.000 0.449 331 H N 0.847 119.855 119.070 -0.104 0.000 3.001 331 H HA 0.051 4.607 4.556 -0.000 0.000 0.334 331 H C -1.407 173.864 175.328 -0.094 0.000 1.034 331 H CA -0.696 55.289 56.048 -0.105 0.000 1.420 331 H CB 1.185 30.861 29.762 -0.143 0.000 1.405 331 H HN 0.143 nan 8.280 nan 0.000 0.593 332 P HA -0.089 nan 4.420 nan 0.000 0.216 332 P C 0.984 178.331 177.300 0.079 0.000 1.153 332 P CA 1.204 64.267 63.100 -0.061 0.000 0.844 332 P CB 0.387 31.998 31.700 -0.149 0.000 0.787 333 K N -0.442 120.116 120.400 0.263 0.000 2.442 333 K HA 0.041 4.361 4.320 -0.000 0.000 0.198 333 K C 0.348 176.979 176.600 0.051 0.000 1.042 333 K CA 0.265 56.636 56.287 0.140 0.000 0.958 333 K CB -0.290 32.278 32.500 0.114 0.000 0.766 333 K HN -0.008 nan 8.250 nan 0.000 0.474 334 V N 1.737 121.694 119.914 0.071 0.000 2.339 334 V HA 0.122 4.242 4.120 -0.000 0.000 0.261 334 V C 1.193 177.316 176.094 0.048 0.000 1.058 334 V CA -0.155 62.149 62.300 0.007 0.000 0.897 334 V CB 0.975 32.748 31.823 -0.083 0.000 1.052 334 V HN 0.208 nan 8.190 nan 0.000 0.480 335 R N 2.559 123.112 120.500 0.088 0.000 2.070 335 R HA -0.076 4.264 4.340 -0.000 0.000 0.233 335 R C 0.720 177.073 176.300 0.088 0.000 1.137 335 R CA 1.363 57.513 56.100 0.083 0.000 0.945 335 R CB 0.158 30.527 30.300 0.116 0.000 0.845 335 R HN 0.740 nan 8.270 nan 0.000 0.430 336 H N -1.557 117.542 119.070 0.049 0.000 3.012 336 H HA 0.451 5.007 4.556 -0.000 0.000 0.367 336 H C -1.754 173.574 175.328 -0.000 0.000 1.211 336 H CA -0.825 55.193 56.048 -0.049 0.000 1.139 336 H CB 1.953 31.643 29.762 -0.119 0.000 1.838 336 H HN -0.084 nan 8.280 nan 0.000 0.550 337 V N 4.063 124.206 119.914 0.381 0.000 2.760 337 V HA 0.307 4.427 4.120 -0.000 0.000 0.309 337 V C -1.269 174.843 176.094 0.030 0.000 1.077 337 V CA -0.683 61.762 62.300 0.242 0.000 0.910 337 V CB 1.823 33.755 31.823 0.180 0.000 1.008 337 V HN 0.593 nan 8.190 nan 0.000 0.424 338 Y N 4.124 124.618 120.300 0.323 0.000 2.335 338 Y HA 0.766 5.316 4.550 -0.000 0.000 0.338 338 Y C -0.651 175.522 175.900 0.456 0.000 0.977 338 Y CA -0.909 57.380 58.100 0.315 0.000 1.114 338 Y CB 1.616 40.221 38.460 0.241 0.000 1.182 338 Y HN 0.632 nan 8.280 nan 0.000 0.463 339 Y N 4.791 125.362 120.300 0.452 0.000 2.243 339 Y HA 0.236 4.786 4.550 -0.000 0.000 0.315 339 Y C -2.539 173.414 175.900 0.088 0.000 1.286 339 Y CA -2.301 55.950 58.100 0.251 0.000 1.230 339 Y CB 1.842 40.400 38.460 0.163 0.000 1.295 339 Y HN 0.282 nan 8.280 nan 0.000 0.401 340 P HA -0.114 nan 4.420 nan 0.000 0.220 340 P C 1.413 178.386 177.300 -0.544 0.000 1.144 340 P CA 2.290 65.036 63.100 -0.591 0.000 0.800 340 P CB 0.256 31.784 31.700 -0.288 0.000 0.772 341 G N -0.789 107.406 108.800 -1.009 0.000 2.422 341 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.218 341 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.218 341 G C 0.586 175.268 174.900 -0.363 0.000 1.140 341 G CA 0.227 44.629 45.100 -1.165 0.000 0.775 341 G HN 0.222 nan 8.290 nan 0.000 0.545 342 L N 0.232 121.378 121.223 -0.129 0.000 2.453 342 L HA 0.172 4.512 4.340 -0.000 0.000 0.261 342 L C 1.670 178.168 176.870 -0.619 0.000 1.179 342 L CA -0.492 54.214 54.840 -0.224 0.000 0.813 342 L CB 0.824 42.868 42.059 -0.025 0.000 1.110 342 L HN 0.173 nan 8.230 nan 0.000 0.466 343 Q N 0.435 119.852 119.800 -0.638 0.000 2.245 343 Q HA -0.067 4.273 4.340 -0.000 0.000 0.201 343 Q C 1.946 177.830 176.000 -0.193 0.000 0.955 343 Q CA 1.235 56.647 55.803 -0.651 0.000 0.870 343 Q CB 0.012 28.563 28.738 -0.311 0.000 0.945 343 Q HN 0.825 nan 8.270 nan 0.000 0.461 344 S N 0.487 116.115 115.700 -0.120 0.000 2.465 344 S HA -0.126 4.344 4.470 -0.000 0.000 0.241 344 S C 0.820 175.449 174.600 0.048 0.000 1.000 344 S CA 0.517 58.693 58.200 -0.040 0.000 0.964 344 S CB -0.426 62.736 63.200 -0.063 0.000 0.763 344 S HN 0.377 nan 8.310 nan 0.000 0.512 345 H N 3.229 122.308 119.070 0.015 0.000 2.767 345 H HA 0.170 4.726 4.556 -0.000 0.000 0.316 345 H C -1.869 173.558 175.328 0.165 0.000 1.059 345 H CA -1.845 54.269 56.048 0.111 0.000 1.461 345 H CB 1.138 30.978 29.762 0.130 0.000 1.475 345 H HN -0.058 nan 8.280 nan 0.000 0.531 346 P HA -0.210 nan 4.420 nan 0.000 0.216 346 P C 0.656 178.207 177.300 0.418 0.000 1.167 346 P CA 1.668 64.876 63.100 0.180 0.000 0.914 346 P CB 0.271 31.995 31.700 0.040 0.000 0.793 347 E N -1.744 118.768 120.200 0.520 0.000 2.368 347 E HA -0.071 4.279 4.350 -0.000 0.000 0.188 347 E C 1.391 178.111 176.600 0.200 0.000 1.061 347 E CA 0.002 56.578 56.400 0.292 0.000 0.933 347 E CB -1.048 28.741 29.700 0.147 0.000 1.091 347 E HN 0.434 nan 8.360 nan 0.000 0.458 348 H N 3.366 122.635 119.070 0.332 0.000 2.321 348 H HA -0.237 4.319 4.556 -0.000 0.000 0.295 348 H C 2.137 177.565 175.328 0.166 0.000 1.102 348 H CA 2.763 58.916 56.048 0.174 0.000 1.266 348 H CB -0.144 29.728 29.762 0.183 0.000 1.363 348 H HN 0.415 nan 8.280 nan 0.000 0.492 349 H N -0.393 118.661 119.070 -0.027 0.000 2.352 349 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 349 H C 2.439 177.725 175.328 -0.070 0.000 1.097 349 H CA 1.680 57.674 56.048 -0.090 0.000 1.311 349 H CB -1.048 28.723 29.762 0.015 0.000 1.377 349 H HN 0.519 nan 8.280 nan 0.000 0.504 350 I N 1.349 121.557 120.570 -0.603 0.000 2.252 350 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 350 I C 3.090 179.096 176.117 -0.185 0.000 1.102 350 I CA 0.978 62.056 61.300 -0.370 0.000 1.385 350 I CB -0.558 37.216 38.000 -0.377 0.000 1.064 350 I HN 0.305 nan 8.210 nan 0.000 0.414 351 A N 1.680 124.413 122.820 -0.146 0.000 1.892 351 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 351 A C 2.358 179.918 177.584 -0.040 0.000 1.188 351 A CA 2.030 54.042 52.037 -0.040 0.000 0.631 351 A CB -0.564 18.514 19.000 0.129 0.000 0.822 351 A HN 0.391 nan 8.150 nan 0.000 0.447 352 K N -0.022 120.347 120.400 -0.052 0.000 2.057 352 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 352 K C 2.147 178.710 176.600 -0.062 0.000 1.049 352 K CA 1.658 57.925 56.287 -0.034 0.000 0.931 352 K CB -0.256 32.186 32.500 -0.096 0.000 0.714 352 K HN 0.746 nan 8.250 nan 0.000 0.440 353 K N 1.592 121.950 120.400 -0.070 0.000 2.148 353 K HA -0.200 4.120 4.320 -0.000 0.000 0.204 353 K C 1.909 178.472 176.600 -0.062 0.000 1.050 353 K CA 1.711 57.967 56.287 -0.052 0.000 0.942 353 K CB 0.009 32.483 32.500 -0.042 0.000 0.724 353 K HN 0.310 nan 8.250 nan 0.000 0.446 354 Q N -0.503 119.246 119.800 -0.085 0.000 2.280 354 Q HA 0.271 4.610 4.340 -0.000 0.000 0.244 354 Q C 0.513 176.442 176.000 -0.118 0.000 0.847 354 Q CA -0.275 55.478 55.803 -0.083 0.000 0.945 354 Q CB 0.263 28.960 28.738 -0.068 0.000 1.115 354 Q HN 0.180 nan 8.270 nan 0.000 0.513 355 M N 1.135 120.626 119.600 -0.182 0.000 2.706 355 M HA 0.307 4.787 4.480 -0.000 0.000 0.304 355 M C 0.302 176.411 176.300 -0.318 0.000 1.217 355 M CA -0.135 54.996 55.300 -0.282 0.000 0.922 355 M CB 2.025 34.361 32.600 -0.441 0.000 1.637 355 M HN 0.141 nan 8.290 nan 0.000 0.492 356 T N -2.769 111.583 114.554 -0.335 0.000 3.043 356 T HA 0.493 4.843 4.350 -0.000 0.000 0.272 356 T C 0.176 174.676 174.700 -0.333 0.000 0.990 356 T CA 0.040 61.986 62.100 -0.258 0.000 0.897 356 T CB 0.174 68.957 68.868 -0.142 0.000 1.111 356 T HN 0.848 nan 8.240 nan 0.000 0.529 357 G N 0.042 108.496 108.800 -0.578 0.000 2.663 357 G HA2 0.561 4.521 3.960 -0.000 0.000 0.299 357 G HA3 0.561 4.521 3.960 -0.000 0.000 0.299 357 G C -1.251 173.079 174.900 -0.950 0.000 1.372 357 G CA -0.884 43.904 45.100 -0.520 0.000 0.781 357 G HN 0.110 nan 8.290 nan 0.000 0.491 358 F N 0.642 120.581 119.950 -0.018 0.000 2.837 358 F HA 0.528 5.055 4.527 -0.000 0.000 0.328 358 F C 1.193 176.964 175.800 -0.048 0.000 1.173 358 F CA 0.086 57.979 58.000 -0.177 0.000 1.160 358 F CB 0.976 39.678 39.000 -0.497 0.000 1.115 358 F HN 1.195 nan 8.300 nan 0.000 0.512 359 G N 0.762 109.659 108.800 0.161 0.000 2.796 359 G HA2 0.015 3.975 3.960 -0.000 0.000 0.226 359 G HA3 0.015 3.975 3.960 -0.000 0.000 0.226 359 G C 0.688 175.860 174.900 0.453 0.000 1.381 359 G CA -0.330 44.898 45.100 0.214 0.000 0.867 359 G HN 0.755 nan 8.290 nan 0.000 0.552 360 G N -0.776 108.352 108.800 0.547 0.000 3.863 360 G HA2 0.729 4.689 3.960 -0.000 0.000 0.290 360 G HA3 0.729 4.689 3.960 -0.000 0.000 0.290 360 G C 0.305 175.619 174.900 0.690 0.000 1.018 360 G CA 1.242 46.718 45.100 0.628 0.000 0.824 360 G HN 1.889 nan 8.290 nan 0.000 0.507 361 A N 0.247 123.440 122.820 0.622 0.000 2.304 361 A HA 0.804 5.124 4.320 -0.000 0.000 0.323 361 A C -1.045 176.795 177.584 0.427 0.000 1.195 361 A CA -0.495 51.786 52.037 0.408 0.000 0.826 361 A CB 1.982 21.119 19.000 0.229 0.000 1.184 361 A HN 0.350 nan 8.150 nan 0.000 0.496 362 V N 1.826 121.935 119.914 0.325 0.000 2.686 362 V HA 0.524 4.644 4.120 -0.000 0.000 0.306 362 V C -0.015 176.284 176.094 0.342 0.000 1.065 362 V CA -0.431 62.116 62.300 0.413 0.000 0.894 362 V CB 2.160 34.269 31.823 0.478 0.000 1.004 362 V HN 0.913 nan 8.190 nan 0.000 0.424 363 S N 4.405 120.319 115.700 0.357 0.000 2.537 363 S HA 0.960 5.429 4.470 -0.000 0.000 0.301 363 S C -0.956 173.975 174.600 0.551 0.000 1.092 363 S CA -0.468 57.870 58.200 0.231 0.000 1.048 363 S CB 1.365 64.577 63.200 0.021 0.000 1.053 363 S HN 0.718 nan 8.310 nan 0.000 0.501 364 F N -0.494 119.669 119.950 0.355 0.000 2.688 364 F HA 0.554 5.081 4.527 -0.000 0.000 0.308 364 F C -1.125 174.850 175.800 0.293 0.000 1.117 364 F CA -1.084 57.137 58.000 0.369 0.000 0.976 364 F CB 0.889 40.033 39.000 0.239 0.000 1.291 364 F HN 0.390 nan 8.300 nan 0.000 0.439 365 E N 2.368 122.860 120.200 0.486 0.000 2.197 365 E HA 0.552 4.902 4.350 -0.000 0.000 0.281 365 E C -1.001 175.793 176.600 0.324 0.000 0.995 365 E CA -1.175 55.417 56.400 0.320 0.000 0.808 365 E CB 2.750 32.628 29.700 0.296 0.000 1.093 365 E HN 0.472 nan 8.360 nan 0.000 0.394 366 V N 2.092 122.149 119.914 0.238 0.000 2.607 366 V HA -0.016 4.104 4.120 -0.000 0.000 0.289 366 V C 0.291 176.445 176.094 0.100 0.000 1.053 366 V CA -0.415 61.975 62.300 0.151 0.000 0.996 366 V CB 1.350 33.227 31.823 0.090 0.000 0.995 366 V HN 0.715 nan 8.190 nan 0.000 0.476 367 D N 3.041 123.477 120.400 0.061 0.000 2.597 367 D HA 0.434 5.074 4.640 -0.000 0.000 0.228 367 D C 0.387 176.717 176.300 0.048 0.000 1.120 367 D CA 0.876 54.908 54.000 0.054 0.000 1.083 367 D CB -0.465 40.359 40.800 0.040 0.000 1.116 367 D HN 0.789 nan 8.370 nan 0.000 0.487 368 G N 1.302 110.139 108.800 0.061 0.000 2.650 368 G HA2 0.305 4.265 3.960 -0.000 0.000 0.310 368 G HA3 0.305 4.265 3.960 -0.000 0.000 0.310 368 G C -1.469 173.471 174.900 0.067 0.000 1.270 368 G CA -0.631 44.505 45.100 0.060 0.000 0.810 368 G HN 0.314 nan 8.290 nan 0.000 0.493 369 D N -0.726 119.715 120.400 0.067 0.000 2.467 369 D HA 0.303 4.943 4.640 -0.000 0.000 0.245 369 D C 1.465 177.811 176.300 0.077 0.000 1.038 369 D CA -0.791 53.251 54.000 0.070 0.000 1.038 369 D CB 1.461 42.299 40.800 0.062 0.000 1.278 369 D HN 0.350 nan 8.370 nan 0.000 0.564 370 L N -0.013 121.261 121.223 0.084 0.000 1.987 370 L HA -0.244 4.096 4.340 -0.000 0.000 0.230 370 L C 2.170 179.078 176.870 0.063 0.000 1.089 370 L CA 1.794 56.686 54.840 0.087 0.000 0.802 370 L CB -0.859 41.272 42.059 0.121 0.000 0.905 370 L HN 0.500 nan 8.230 nan 0.000 0.441 371 L N -0.192 121.066 121.223 0.059 0.000 2.021 371 L HA -0.273 4.067 4.340 -0.000 0.000 0.215 371 L C 2.640 179.541 176.870 0.051 0.000 1.074 371 L CA 2.557 57.422 54.840 0.042 0.000 0.760 371 L CB -1.528 40.557 42.059 0.043 0.000 0.889 371 L HN 0.425 nan 8.230 nan 0.000 0.433 372 T N -0.823 113.770 114.554 0.064 0.000 2.652 372 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 372 T C 1.801 176.569 174.700 0.114 0.000 1.039 372 T CA 2.106 64.253 62.100 0.078 0.000 1.153 372 T CB -0.294 68.617 68.868 0.071 0.000 0.863 372 T HN 0.397 nan 8.240 nan 0.000 0.428 373 T N 2.145 116.771 114.554 0.120 0.000 2.653 373 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 373 T C 2.313 177.121 174.700 0.179 0.000 1.035 373 T CA 1.409 63.616 62.100 0.178 0.000 1.154 373 T CB -0.723 68.227 68.868 0.137 0.000 0.862 373 T HN 0.458 nan 8.240 nan 0.000 0.441 374 A N 1.644 124.513 122.820 0.082 0.000 1.892 374 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 374 A C 2.252 179.858 177.584 0.036 0.000 1.188 374 A CA 1.965 54.014 52.037 0.021 0.000 0.631 374 A CB -0.643 18.343 19.000 -0.023 0.000 0.822 374 A HN 0.415 nan 8.150 nan 0.000 0.447 375 K N -1.640 118.802 120.400 0.069 0.000 2.127 375 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 375 K C 1.758 178.437 176.600 0.131 0.000 1.047 375 K CA 1.785 58.118 56.287 0.076 0.000 0.927 375 K CB -0.359 32.191 32.500 0.084 0.000 0.716 375 K HN 0.533 nan 8.250 nan 0.000 0.450 376 F N 1.453 121.418 119.950 0.026 0.000 2.031 376 F HA -0.226 4.301 4.527 -0.000 0.000 0.295 376 F C 2.100 177.924 175.800 0.039 0.000 1.133 376 F CA 1.805 59.832 58.000 0.045 0.000 1.188 376 F CB -1.151 37.898 39.000 0.081 0.000 0.974 376 F HN -0.112 nan 8.300 nan 0.000 0.473 377 V N -0.146 119.516 119.914 -0.421 0.000 2.380 377 V HA -0.289 3.831 4.120 -0.000 0.000 0.251 377 V C 2.025 177.935 176.094 -0.307 0.000 1.063 377 V CA 2.612 64.586 62.300 -0.544 0.000 1.055 377 V CB -1.174 30.456 31.823 -0.322 0.000 0.657 377 V HN 0.337 nan 8.190 nan 0.000 0.455 378 D N 0.932 121.235 120.400 -0.162 0.000 2.221 378 D HA -0.043 4.597 4.640 -0.000 0.000 0.204 378 D C 2.208 178.454 176.300 -0.090 0.000 0.982 378 D CA 1.768 55.705 54.000 -0.106 0.000 0.857 378 D CB -0.311 40.456 40.800 -0.056 0.000 0.934 378 D HN 0.668 nan 8.370 nan 0.000 0.475 379 A N 0.166 122.941 122.820 -0.076 0.000 1.929 379 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 379 A C 1.177 178.726 177.584 -0.059 0.000 1.176 379 A CA 0.152 52.173 52.037 -0.028 0.000 0.628 379 A CB -0.497 18.540 19.000 0.062 0.000 0.816 379 A HN 0.190 nan 8.150 nan 0.000 0.444 380 L N 0.183 121.321 121.223 -0.141 0.000 2.543 380 L HA -0.034 4.306 4.340 -0.000 0.000 0.285 380 L C 1.216 178.021 176.870 -0.108 0.000 1.236 380 L CA 0.200 54.967 54.840 -0.122 0.000 0.871 380 L CB 0.318 42.248 42.059 -0.215 0.000 1.121 380 L HN 0.304 nan 8.230 nan 0.000 0.501 381 K N 2.788 123.142 120.400 -0.077 0.000 2.412 381 K HA 0.251 4.571 4.320 -0.000 0.000 0.202 381 K C 1.294 177.815 176.600 -0.132 0.000 1.102 381 K CA 0.273 56.503 56.287 -0.095 0.000 1.027 381 K CB 0.854 33.320 32.500 -0.058 0.000 0.931 381 K HN 0.543 nan 8.250 nan 0.000 0.557 382 I N 2.107 122.614 120.570 -0.106 0.000 2.681 382 I HA 0.024 4.194 4.170 -0.000 0.000 0.247 382 I C -1.561 174.428 176.117 -0.213 0.000 1.091 382 I CA -0.545 60.683 61.300 -0.120 0.000 1.442 382 I CB -0.576 37.423 38.000 -0.002 0.000 1.219 382 I HN -0.054 nan 8.210 nan 0.000 0.451 383 P HA -0.041 nan 4.420 nan 0.000 0.269 383 P C -1.380 175.751 177.300 -0.281 0.000 1.215 383 P CA 0.523 63.495 63.100 -0.214 0.000 0.780 383 P CB 0.277 31.739 31.700 -0.396 0.000 0.898 384 Y N 0.515 120.726 120.300 -0.149 0.000 2.310 384 Y HA 0.304 4.854 4.550 -0.000 0.000 0.326 384 Y C 1.125 176.927 175.900 -0.163 0.000 1.151 384 Y CA -0.369 57.655 58.100 -0.127 0.000 1.195 384 Y CB 0.708 39.113 38.460 -0.091 0.000 1.210 384 Y HN 0.145 nan 8.280 nan 0.000 0.483 385 I N 3.847 124.426 120.570 0.015 0.000 2.308 385 I HA 0.511 4.680 4.170 -0.000 0.000 0.293 385 I C 0.043 176.144 176.117 -0.028 0.000 1.078 385 I CA 0.165 61.428 61.300 -0.060 0.000 1.292 385 I CB -0.345 37.605 38.000 -0.085 0.000 1.423 385 I HN 0.689 nan 8.210 nan 0.000 0.493 386 A N 7.371 130.166 122.820 -0.041 0.000 2.544 386 A HA 0.710 5.030 4.320 -0.000 0.000 0.291 386 A C -2.850 174.721 177.584 -0.022 0.000 1.055 386 A CA -1.008 51.008 52.037 -0.034 0.000 0.651 386 A CB 0.845 19.822 19.000 -0.037 0.000 1.296 386 A HN 0.350 nan 8.150 nan 0.000 0.431 387 P HA 0.443 nan 4.420 nan 0.000 0.327 387 P C 0.569 177.896 177.300 0.045 0.000 1.342 387 P CA 0.962 64.084 63.100 0.037 0.000 0.761 387 P CB 0.158 31.877 31.700 0.031 0.000 1.675 388 S N -2.411 113.328 115.700 0.065 0.000 3.722 388 S HA -0.040 4.430 4.470 -0.000 0.000 0.687 388 S C -0.694 173.932 174.600 0.044 0.000 1.930 388 S CA 0.793 58.939 58.200 -0.090 0.000 2.028 388 S CB -1.322 61.776 63.200 -0.171 0.000 0.336 388 S HN 0.591 nan 8.310 nan 0.000 1.368 389 F N -2.779 117.064 119.950 -0.179 0.000 2.944 389 F HA 0.611 5.138 4.527 -0.000 0.000 0.324 389 F C 0.826 176.361 175.800 -0.442 0.000 1.151 389 F CA -0.031 57.843 58.000 -0.211 0.000 0.883 389 F CB 0.589 39.523 39.000 -0.109 0.000 1.341 389 F HN 1.775 nan 8.300 nan 0.000 0.456 390 G N -0.470 108.174 108.800 -0.260 0.000 2.195 390 G HA2 0.170 4.130 3.960 -0.000 0.000 0.246 390 G HA3 0.170 4.130 3.960 -0.000 0.000 0.246 390 G C 0.390 175.135 174.900 -0.259 0.000 0.984 390 G CA 0.072 44.689 45.100 -0.805 0.000 0.633 390 G HN 1.774 nan 8.290 nan 0.000 0.525 391 G N -1.322 107.388 108.800 -0.150 0.000 2.562 391 G HA2 0.416 4.376 3.960 -0.000 0.000 0.275 391 G HA3 0.416 4.376 3.960 -0.000 0.000 0.275 391 G C 1.329 176.209 174.900 -0.032 0.000 1.196 391 G CA 0.423 45.464 45.100 -0.099 0.000 0.908 391 G HN 0.629 nan 8.290 nan 0.000 0.524 392 C N -0.422 118.810 119.300 -0.114 0.000 2.413 392 C HA -0.001 4.459 4.460 -0.000 0.000 0.277 392 C C 1.284 176.298 174.990 0.040 0.000 1.265 392 C CA 0.662 59.642 59.018 -0.065 0.000 1.752 392 C CB -0.960 26.677 27.740 -0.172 0.000 1.998 392 C HN 0.662 nan 8.230 nan 0.000 0.489 393 E N 0.989 121.218 120.200 0.049 0.000 2.313 393 E HA 0.282 4.632 4.350 -0.000 0.000 0.276 393 E C 0.113 176.804 176.600 0.152 0.000 1.031 393 E CA 0.135 56.617 56.400 0.137 0.000 0.857 393 E CB 0.590 30.409 29.700 0.198 0.000 1.040 393 E HN 0.231 nan 8.360 nan 0.000 0.408 394 S N 1.966 117.772 115.700 0.176 0.000 2.585 394 S HA 0.425 4.895 4.470 -0.000 0.000 0.273 394 S C 0.187 174.808 174.600 0.036 0.000 1.339 394 S CA -0.310 57.986 58.200 0.159 0.000 1.028 394 S CB 0.234 63.590 63.200 0.260 0.000 0.906 394 S HN 0.324 nan 8.310 nan 0.000 0.528 395 I N 1.323 121.825 120.570 -0.113 0.000 2.802 395 I HA 0.546 4.716 4.170 -0.000 0.000 0.298 395 I C -0.961 174.876 176.117 -0.467 0.000 1.176 395 I CA -0.986 60.202 61.300 -0.187 0.000 1.025 395 I CB 2.166 40.140 38.000 -0.043 0.000 1.243 395 I HN 0.368 nan 8.210 nan 0.000 0.424 396 V N 0.428 120.081 119.914 -0.435 0.000 3.078 396 V HA 0.867 4.987 4.120 -0.000 0.000 0.311 396 V C -1.524 174.414 176.094 -0.261 0.000 1.138 396 V CA -0.529 61.477 62.300 -0.489 0.000 1.007 396 V CB 2.298 33.735 31.823 -0.644 0.000 1.045 396 V HN 0.907 nan 8.190 nan 0.000 0.432 397 D N 0.713 120.986 120.400 -0.212 0.000 2.694 397 D HA 0.214 4.854 4.640 -0.000 0.000 0.260 397 D C -1.447 174.782 176.300 -0.117 0.000 1.250 397 D CA -0.513 53.406 54.000 -0.136 0.000 0.763 397 D CB 2.251 43.004 40.800 -0.078 0.000 1.311 397 D HN 0.616 nan 8.370 nan 0.000 0.420 398 Q N 0.955 120.706 119.800 -0.082 0.000 2.626 398 Q HA 0.300 4.640 4.340 -0.000 0.000 0.239 398 Q C -1.797 174.202 176.000 -0.001 0.000 1.101 398 Q CA -2.009 53.762 55.803 -0.054 0.000 0.918 398 Q CB 1.502 30.209 28.738 -0.052 0.000 1.151 398 Q HN 0.183 nan 8.270 nan 0.000 0.531 399 P HA -0.356 nan 4.420 nan 0.000 0.222 399 P C 0.943 178.378 177.300 0.225 0.000 1.157 399 P CA 2.156 65.320 63.100 0.106 0.000 0.905 399 P CB 0.202 31.889 31.700 -0.022 0.000 0.792 400 A N -1.569 121.329 122.820 0.130 0.000 1.927 400 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 400 A C 2.219 180.030 177.584 0.378 0.000 1.185 400 A CA 2.298 54.472 52.037 0.228 0.000 0.639 400 A CB -1.480 17.630 19.000 0.184 0.000 0.820 400 A HN 0.237 nan 8.150 nan 0.000 0.451 401 I N -3.135 117.557 120.570 0.204 0.000 2.681 401 I HA -0.024 4.146 4.170 -0.000 0.000 0.247 401 I C 2.360 178.530 176.117 0.088 0.000 1.091 401 I CA 0.743 62.095 61.300 0.087 0.000 1.442 401 I CB -0.350 37.498 38.000 -0.253 0.000 1.219 401 I HN 0.220 nan 8.210 nan 0.000 0.451 402 M N 1.403 121.023 119.600 0.033 0.000 2.124 402 M HA -0.268 4.212 4.480 -0.000 0.000 0.253 402 M C 1.552 177.871 176.300 0.031 0.000 1.077 402 M CA 2.179 57.489 55.300 0.017 0.000 1.085 402 M CB -0.648 31.959 32.600 0.013 0.000 1.320 402 M HN 0.355 nan 8.290 nan 0.000 0.404 403 S N -3.666 112.082 115.700 0.079 0.000 3.101 403 S HA 0.256 4.726 4.470 -0.000 0.000 0.252 403 S C 0.181 174.600 174.600 -0.301 0.000 0.920 403 S CA -0.593 57.545 58.200 -0.103 0.000 1.158 403 S CB -0.387 62.681 63.200 -0.221 0.000 1.125 403 S HN 0.469 nan 8.310 nan 0.000 0.608 404 Y N -0.856 119.506 120.300 0.102 0.000 2.666 404 Y HA 0.373 4.923 4.550 -0.000 0.000 0.260 404 Y C 1.188 177.194 175.900 0.176 0.000 1.089 404 Y CA -1.197 56.972 58.100 0.115 0.000 1.246 404 Y CB 0.104 38.628 38.460 0.107 0.000 1.353 404 Y HN 0.471 nan 8.280 nan 0.000 0.558 405 W N 2.917 124.278 121.300 0.101 0.000 2.387 405 W HA -0.203 4.457 4.660 -0.000 0.000 0.272 405 W C 1.223 177.769 176.519 0.046 0.000 1.224 405 W CA 2.032 59.416 57.345 0.065 0.000 1.210 405 W CB 0.208 29.688 29.460 0.033 0.000 1.125 405 W HN 0.338 nan 8.180 nan 0.000 0.572 406 D N 0.261 120.705 120.400 0.074 0.000 2.350 406 D HA -0.116 4.524 4.640 -0.000 0.000 0.216 406 D C 0.946 177.205 176.300 -0.068 0.000 0.968 406 D CA 0.786 54.769 54.000 -0.028 0.000 0.894 406 D CB -0.555 40.243 40.800 -0.003 0.000 0.909 406 D HN 0.145 nan 8.370 nan 0.000 0.520 407 L N 0.874 122.079 121.223 -0.030 0.000 2.365 407 L HA 0.251 4.591 4.340 -0.000 0.000 0.267 407 L C 0.795 177.599 176.870 -0.109 0.000 1.033 407 L CA -0.930 53.903 54.840 -0.013 0.000 0.802 407 L CB 1.636 43.769 42.059 0.125 0.000 1.267 407 L HN -0.014 nan 8.230 nan 0.000 0.457 408 S N -0.566 115.085 115.700 -0.082 0.000 2.601 408 S HA 0.065 4.535 4.470 -0.000 0.000 0.271 408 S C 0.537 175.087 174.600 -0.083 0.000 1.305 408 S CA -0.573 57.559 58.200 -0.114 0.000 1.022 408 S CB 1.589 64.740 63.200 -0.081 0.000 0.940 408 S HN 0.648 nan 8.310 nan 0.000 0.525 409 Q N 2.187 121.931 119.800 -0.094 0.000 2.217 409 Q HA -0.192 4.148 4.340 -0.000 0.000 0.209 409 Q C 1.725 177.706 176.000 -0.030 0.000 0.988 409 Q CA 2.542 58.317 55.803 -0.046 0.000 0.878 409 Q CB -0.635 28.082 28.738 -0.034 0.000 0.909 409 Q HN 0.847 nan 8.270 nan 0.000 0.424 410 S N 0.355 116.030 115.700 -0.043 0.000 2.336 410 S HA -0.084 4.386 4.470 -0.000 0.000 0.216 410 S C 1.493 176.052 174.600 -0.068 0.000 1.032 410 S CA 0.866 59.038 58.200 -0.047 0.000 0.973 410 S CB -0.511 62.661 63.200 -0.046 0.000 0.888 410 S HN 0.423 nan 8.310 nan 0.000 0.455 411 D N 1.402 121.760 120.400 -0.069 0.000 2.182 411 D HA -0.071 4.569 4.640 -0.000 0.000 0.201 411 D C 2.088 178.319 176.300 -0.115 0.000 0.986 411 D CA 0.760 54.699 54.000 -0.102 0.000 0.847 411 D CB -0.237 40.538 40.800 -0.043 0.000 0.942 411 D HN 0.305 nan 8.370 nan 0.000 0.467 412 R N 0.488 120.975 120.500 -0.021 0.000 2.083 412 R HA -0.092 4.248 4.340 -0.000 0.000 0.237 412 R C 2.265 178.543 176.300 -0.036 0.000 1.137 412 R CA 1.276 57.395 56.100 0.031 0.000 0.951 412 R CB -0.331 29.996 30.300 0.046 0.000 0.851 412 R HN 0.092 nan 8.270 nan 0.000 0.434 413 A N 1.253 124.041 122.820 -0.053 0.000 2.076 413 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 413 A C 1.975 179.495 177.584 -0.106 0.000 1.160 413 A CA 1.287 53.295 52.037 -0.049 0.000 0.653 413 A CB -0.401 18.576 19.000 -0.037 0.000 0.801 413 A HN 0.253 nan 8.150 nan 0.000 0.455 414 K N -1.662 118.594 120.400 -0.240 0.000 2.286 414 K HA -0.190 4.130 4.320 -0.000 0.000 0.203 414 K C 0.409 176.764 176.600 -0.409 0.000 1.045 414 K CA 1.584 57.630 56.287 -0.402 0.000 0.935 414 K CB -0.185 31.919 32.500 -0.661 0.000 0.737 414 K HN 0.651 nan 8.250 nan 0.000 0.460 415 Y N -1.597 118.714 120.300 0.019 0.000 2.500 415 Y HA 0.280 4.830 4.550 -0.000 0.000 0.246 415 Y C 1.244 177.190 175.900 0.078 0.000 1.146 415 Y CA -0.074 58.048 58.100 0.037 0.000 1.230 415 Y CB 1.125 39.589 38.460 0.006 0.000 1.214 415 Y HN 0.178 nan 8.280 nan 0.000 0.526 416 G N 0.375 109.260 108.800 0.143 0.000 2.176 416 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.253 416 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.253 416 G C -0.005 175.019 174.900 0.206 0.000 0.979 416 G CA -0.071 45.116 45.100 0.145 0.000 0.641 416 G HN 0.113 nan 8.290 nan 0.000 0.530 417 I N 2.593 123.207 120.570 0.073 0.000 2.471 417 I HA 0.220 4.390 4.170 -0.000 0.000 0.294 417 I C 0.916 177.030 176.117 -0.005 0.000 1.123 417 I CA 0.409 61.667 61.300 -0.071 0.000 1.336 417 I CB -0.365 37.411 38.000 -0.374 0.000 1.430 417 I HN 0.115 nan 8.210 nan 0.000 0.533 418 M N 4.840 124.466 119.600 0.044 0.000 2.367 418 M HA 0.211 4.691 4.480 -0.000 0.000 0.339 418 M C 0.895 177.234 176.300 0.064 0.000 1.177 418 M CA -0.497 54.839 55.300 0.061 0.000 1.068 418 M CB 1.037 33.688 32.600 0.086 0.000 1.602 418 M HN 0.297 nan 8.290 nan 0.000 0.457 419 D N 0.675 121.126 120.400 0.084 0.000 2.403 419 D HA -0.084 4.556 4.640 -0.000 0.000 0.227 419 D C 1.245 177.596 176.300 0.084 0.000 0.995 419 D CA 0.815 54.876 54.000 0.101 0.000 0.928 419 D CB -0.187 40.687 40.800 0.124 0.000 0.887 419 D HN 0.591 nan 8.370 nan 0.000 0.529 420 N N -0.264 118.486 118.700 0.084 0.000 2.278 420 N HA -0.048 4.692 4.740 -0.000 0.000 0.181 420 N C 0.538 176.096 175.510 0.080 0.000 1.023 420 N CA -0.310 52.798 53.050 0.096 0.000 0.862 420 N CB 0.242 38.798 38.487 0.114 0.000 1.003 420 N HN 0.030 nan 8.380 nan 0.000 0.431 421 L N 2.217 123.478 121.223 0.064 0.000 2.605 421 L HA -0.020 4.320 4.340 -0.000 0.000 0.296 421 L C -0.756 176.055 176.870 -0.099 0.000 1.255 421 L CA 0.838 55.681 54.840 0.003 0.000 0.879 421 L CB 0.478 42.523 42.059 -0.023 0.000 1.124 421 L HN -0.190 nan 8.230 nan 0.000 0.507 422 V N 6.177 125.934 119.914 -0.261 0.000 2.668 422 V HA 0.511 4.631 4.120 -0.000 0.000 0.304 422 V C -0.221 175.604 176.094 -0.448 0.000 1.071 422 V CA -0.807 61.261 62.300 -0.386 0.000 0.894 422 V CB 2.056 33.556 31.823 -0.539 0.000 1.008 422 V HN 0.754 nan 8.190 nan 0.000 0.425 423 R N 3.483 123.827 120.500 -0.260 0.000 2.407 423 R HA 0.588 4.928 4.340 -0.000 0.000 0.303 423 R C -1.515 174.717 176.300 -0.113 0.000 0.981 423 R CA -0.492 55.509 56.100 -0.164 0.000 0.905 423 R CB 1.859 32.086 30.300 -0.121 0.000 1.099 423 R HN 0.534 nan 8.270 nan 0.000 0.459 424 F N 1.479 121.320 119.950 -0.182 0.000 2.577 424 F HA 0.184 4.711 4.527 -0.000 0.000 0.344 424 F C -0.320 175.260 175.800 -0.367 0.000 1.145 424 F CA -0.745 57.085 58.000 -0.283 0.000 0.996 424 F CB 1.875 40.675 39.000 -0.333 0.000 1.248 424 F HN 0.338 nan 8.300 nan 0.000 0.447 425 S N 6.785 122.491 115.700 0.010 0.000 2.473 425 S HA 0.400 4.870 4.470 -0.000 0.000 0.312 425 S C -0.487 174.271 174.600 0.264 0.000 1.087 425 S CA -0.396 57.903 58.200 0.165 0.000 1.077 425 S CB -0.608 62.710 63.200 0.198 0.000 1.065 425 S HN 0.341 nan 8.310 nan 0.000 0.510 426 F N 4.002 124.276 119.950 0.540 0.000 2.571 426 F HA 0.316 4.843 4.527 -0.000 0.000 0.384 426 F C 1.626 177.623 175.800 0.327 0.000 1.058 426 F CA 0.339 58.606 58.000 0.446 0.000 1.200 426 F CB -0.003 39.148 39.000 0.252 0.000 1.077 426 F HN 0.674 nan 8.300 nan 0.000 0.558 427 G N 1.959 111.028 108.800 0.448 0.000 2.441 427 G HA2 0.171 4.131 3.960 -0.000 0.000 0.258 427 G HA3 0.171 4.131 3.960 -0.000 0.000 0.258 427 G C 0.534 175.590 174.900 0.261 0.000 1.487 427 G CA -0.391 44.880 45.100 0.286 0.000 1.058 427 G HN 0.496 nan 8.290 nan 0.000 0.552 428 V N -0.009 120.008 119.914 0.172 0.000 3.578 428 V HA 0.190 4.310 4.120 -0.000 0.000 0.290 428 V C 0.741 176.905 176.094 0.117 0.000 1.376 428 V CA 0.233 62.615 62.300 0.136 0.000 1.083 428 V CB -0.595 31.277 31.823 0.082 0.000 0.911 428 V HN 0.639 nan 8.190 nan 0.000 0.433 429 E N 0.911 121.188 120.200 0.128 0.000 2.478 429 E HA -0.027 4.323 4.350 -0.000 0.000 0.262 429 E C 0.333 176.993 176.600 0.101 0.000 1.243 429 E CA 0.319 56.780 56.400 0.103 0.000 1.039 429 E CB 0.206 29.970 29.700 0.106 0.000 0.983 429 E HN 0.235 nan 8.360 nan 0.000 0.479 430 D N 0.320 120.768 120.400 0.081 0.000 2.390 430 D HA -0.039 4.601 4.640 -0.000 0.000 0.249 430 D C 0.574 176.934 176.300 0.099 0.000 1.144 430 D CA -0.019 54.036 54.000 0.093 0.000 0.880 430 D CB 0.388 41.232 40.800 0.072 0.000 1.182 430 D HN 0.350 nan 8.370 nan 0.000 0.451 431 F N 4.434 124.374 119.950 -0.016 0.000 2.041 431 F HA -0.362 4.165 4.527 -0.000 0.000 0.296 431 F C 1.890 177.665 175.800 -0.041 0.000 1.147 431 F CA 1.986 59.953 58.000 -0.055 0.000 1.214 431 F CB -0.003 38.951 39.000 -0.078 0.000 0.947 431 F HN 0.461 nan 8.300 nan 0.000 0.511 432 D N 0.229 120.669 120.400 0.066 0.000 2.154 432 D HA -0.269 4.371 4.640 -0.000 0.000 0.190 432 D C 1.922 178.145 176.300 -0.128 0.000 1.003 432 D CA 2.024 55.996 54.000 -0.046 0.000 0.849 432 D CB -0.703 40.147 40.800 0.083 0.000 0.942 432 D HN 0.469 nan 8.370 nan 0.000 0.446 433 D N 0.328 120.693 120.400 -0.057 0.000 2.123 433 D HA -0.112 4.528 4.640 -0.000 0.000 0.196 433 D C 2.437 178.697 176.300 -0.067 0.000 0.992 433 D CA 0.520 54.496 54.000 -0.039 0.000 0.833 433 D CB -0.120 40.681 40.800 0.001 0.000 0.954 433 D HN 0.241 nan 8.370 nan 0.000 0.455 434 L N 0.669 121.821 121.223 -0.118 0.000 2.007 434 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 434 L C 2.574 179.322 176.870 -0.202 0.000 1.073 434 L CA 1.038 55.819 54.840 -0.098 0.000 0.744 434 L CB -0.407 41.602 42.059 -0.084 0.000 0.898 434 L HN -0.067 nan 8.230 nan 0.000 0.435 435 K N 0.645 120.750 120.400 -0.491 0.000 2.000 435 K HA -0.302 4.018 4.320 -0.000 0.000 0.218 435 K C 2.089 178.562 176.600 -0.211 0.000 1.053 435 K CA 2.041 58.036 56.287 -0.487 0.000 0.946 435 K CB -0.394 31.638 32.500 -0.781 0.000 0.723 435 K HN 0.242 nan 8.250 nan 0.000 0.446 436 A N 1.308 124.028 122.820 -0.165 0.000 1.915 436 A HA -0.311 4.009 4.320 -0.000 0.000 0.220 436 A C 1.975 179.543 177.584 -0.026 0.000 1.198 436 A CA 2.495 54.491 52.037 -0.068 0.000 0.647 436 A CB -1.173 17.798 19.000 -0.048 0.000 0.825 436 A HN 0.732 nan 8.150 nan 0.000 0.456 437 D N -0.356 120.033 120.400 -0.018 0.000 2.084 437 D HA -0.131 4.509 4.640 -0.000 0.000 0.194 437 D C 1.804 178.152 176.300 0.080 0.000 0.990 437 D CA 1.605 55.623 54.000 0.031 0.000 0.826 437 D CB -0.283 40.545 40.800 0.047 0.000 0.971 437 D HN 0.493 nan 8.370 nan 0.000 0.453 438 I N 0.151 120.776 120.570 0.092 0.000 2.091 438 I HA -0.306 3.864 4.170 -0.000 0.000 0.239 438 I C 2.548 178.741 176.117 0.126 0.000 1.061 438 I CA 0.845 62.253 61.300 0.180 0.000 1.317 438 I CB -0.384 37.664 38.000 0.080 0.000 1.031 438 I HN 0.130 nan 8.210 nan 0.000 0.401 439 L N 0.226 121.459 121.223 0.017 0.000 1.956 439 L HA -0.291 4.049 4.340 -0.000 0.000 0.216 439 L C 2.792 179.693 176.870 0.052 0.000 1.073 439 L CA 1.744 56.588 54.840 0.007 0.000 0.762 439 L CB -1.032 41.035 42.059 0.014 0.000 0.889 439 L HN 0.424 nan 8.230 nan 0.000 0.433 440 Q N 0.788 120.620 119.800 0.054 0.000 2.217 440 Q HA -0.279 4.061 4.340 -0.000 0.000 0.209 440 Q C 2.041 178.097 176.000 0.093 0.000 0.988 440 Q CA 2.270 58.110 55.803 0.060 0.000 0.878 440 Q CB -0.180 28.584 28.738 0.043 0.000 0.909 440 Q HN 0.537 nan 8.270 nan 0.000 0.424 441 A N 0.725 123.633 122.820 0.147 0.000 2.015 441 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 441 A C 2.219 179.971 177.584 0.280 0.000 1.163 441 A CA 1.085 53.274 52.037 0.253 0.000 0.646 441 A CB -0.407 18.832 19.000 0.398 0.000 0.806 441 A HN 0.430 nan 8.150 nan 0.000 0.448 442 L N -0.954 120.340 121.223 0.118 0.000 2.270 442 L HA -0.035 4.305 4.340 -0.000 0.000 0.210 442 L C 1.022 177.920 176.870 0.047 0.000 1.104 442 L CA 0.592 55.412 54.840 -0.033 0.000 0.804 442 L CB -0.465 41.416 42.059 -0.296 0.000 0.937 442 L HN 0.164 nan 8.230 nan 0.000 0.450 443 D N -0.051 120.394 120.400 0.074 0.000 2.390 443 D HA -0.072 4.568 4.640 -0.000 0.000 0.235 443 D C 1.250 177.587 176.300 0.062 0.000 1.040 443 D CA 0.494 54.536 54.000 0.070 0.000 0.923 443 D CB 0.055 40.892 40.800 0.062 0.000 0.886 443 D HN 0.206 nan 8.370 nan 0.000 0.532 444 S N -0.469 115.276 115.700 0.075 0.000 2.574 444 S HA 0.323 4.793 4.470 -0.000 0.000 0.242 444 S C 0.763 175.403 174.600 0.067 0.000 0.982 444 S CA -0.461 57.782 58.200 0.071 0.000 0.977 444 S CB 0.007 63.260 63.200 0.087 0.000 0.814 444 S HN 0.224 nan 8.310 nan 0.000 0.464 445 I N 0.000 120.605 120.570 0.058 0.000 2.984 445 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 445 I CA 0.000 61.330 61.300 0.050 0.000 1.566 445 I CB 0.000 38.032 38.000 0.053 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494