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 2how_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRLEKFIHLL GERGFDGALI SPGTNLYYLT GLRLHEVGER LAILAVSAEG DATA SEQUENCE DYRFLAPSLY ENVVNNFPAT FWHDGENPYA KLREILEELG ISKGRILIED DATA SEQUENCE TMRADWLIGI MKLGKFTFQP LSSLIKELRM IKDKEEVKMM EHASRIADKV DATA SEQUENCE FEEILTWDLI GMKERELALK IELLIRELSD GIAFEPIVAS GENAANPHHE DATA SEQUENCE PGERKIRKGD IIILDYGARW KGYCSDITRT IGLGELDERL VKIYEVVKDA DATA SEQUENCE QESAFKAVRE GIKAKDVDSR AREVISKAGY GEYFIHRTGH GLGLDVHEEP DATA SEQUENCE YIGPDGEVIL KNGMTFTIEP GIYVPGLGGV RIEDDIVVDE GKGRRLTKAE DATA SEQUENCE RELIIL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 R N 0.533 120.977 120.500 -0.092 0.000 2.062 2 R HA -0.021 4.318 4.340 -0.001 0.000 0.229 2 R C 1.847 178.135 176.300 -0.020 0.000 1.128 2 R CA 1.658 57.692 56.100 -0.110 0.000 0.960 2 R CB -0.399 29.686 30.300 -0.360 0.000 0.855 2 R HN 0.306 nan 8.270 nan 0.000 0.432 3 L N 1.873 123.056 121.223 -0.066 0.000 2.042 3 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 3 L C 1.504 178.426 176.870 0.088 0.000 1.076 3 L CA 1.929 56.759 54.840 -0.016 0.000 0.749 3 L CB -0.423 41.545 42.059 -0.152 0.000 0.893 3 L HN 0.032 nan 8.230 nan 0.000 0.432 4 E N -0.378 119.856 120.200 0.057 0.000 2.106 4 E HA -0.171 4.178 4.350 -0.001 0.000 0.192 4 E C 2.234 178.908 176.600 0.124 0.000 0.984 4 E CA 1.121 57.575 56.400 0.090 0.000 0.806 4 E CB -0.211 29.526 29.700 0.062 0.000 0.750 4 E HN 0.436 nan 8.360 nan 0.000 0.458 5 K N -0.379 120.094 120.400 0.121 0.000 2.025 5 K HA -0.113 4.206 4.320 -0.001 0.000 0.207 5 K C 2.012 178.744 176.600 0.219 0.000 1.049 5 K CA 1.084 57.460 56.287 0.148 0.000 0.933 5 K CB -0.284 32.292 32.500 0.127 0.000 0.714 5 K HN 0.121 nan 8.250 nan 0.000 0.438 6 F N 2.030 122.029 119.950 0.082 0.000 2.126 6 F HA -0.216 4.310 4.527 -0.001 0.000 0.299 6 F C 1.826 177.680 175.800 0.090 0.000 1.096 6 F CA 1.398 59.449 58.000 0.084 0.000 1.255 6 F CB -0.264 38.770 39.000 0.058 0.000 0.997 6 F HN -0.039 nan 8.300 nan 0.000 0.479 7 I N -0.546 120.034 120.570 0.017 0.000 2.226 7 I HA -0.337 3.832 4.170 -0.001 0.000 0.245 7 I C 2.453 178.537 176.117 -0.055 0.000 1.100 7 I CA 1.846 63.098 61.300 -0.079 0.000 1.374 7 I CB -0.697 37.349 38.000 0.078 0.000 1.057 7 I HN 0.227 nan 8.210 nan 0.000 0.413 8 H N 0.650 119.700 119.070 -0.033 0.000 2.353 8 H HA -0.191 4.364 4.556 -0.001 0.000 0.300 8 H C 1.971 177.281 175.328 -0.030 0.000 1.090 8 H CA 1.613 57.653 56.048 -0.013 0.000 1.327 8 H CB 0.002 29.774 29.762 0.017 0.000 1.383 8 H HN 0.115 nan 8.280 nan 0.000 0.508 9 L N 0.097 121.339 121.223 0.030 0.000 2.083 9 L HA -0.123 4.216 4.340 -0.001 0.000 0.209 9 L C 2.160 178.975 176.870 -0.091 0.000 1.083 9 L CA 1.222 56.060 54.840 -0.005 0.000 0.752 9 L CB -0.649 41.447 42.059 0.062 0.000 0.899 9 L HN 0.393 nan 8.230 nan 0.000 0.433 10 L N -1.209 119.881 121.223 -0.221 0.000 1.970 10 L HA -0.207 4.133 4.340 -0.001 0.000 0.212 10 L C 2.480 179.330 176.870 -0.033 0.000 1.071 10 L CA 1.676 56.424 54.840 -0.154 0.000 0.751 10 L CB -1.383 40.504 42.059 -0.286 0.000 0.889 10 L HN 0.439 nan 8.230 nan 0.000 0.432 11 G N -0.796 107.938 108.800 -0.110 0.000 2.459 11 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.217 11 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.217 11 G C 1.422 176.248 174.900 -0.123 0.000 1.183 11 G CA 0.938 45.972 45.100 -0.111 0.000 0.776 11 G HN 0.486 nan 8.290 nan 0.000 0.552 12 E N -0.013 120.081 120.200 -0.177 0.000 2.267 12 E HA -0.122 4.227 4.350 -0.001 0.000 0.197 12 E C 2.099 178.663 176.600 -0.059 0.000 0.998 12 E CA 0.489 56.811 56.400 -0.130 0.000 0.830 12 E CB 0.041 29.658 29.700 -0.139 0.000 0.751 12 E HN 0.210 nan 8.360 nan 0.000 0.491 13 R N -1.103 119.386 120.500 -0.018 0.000 2.334 13 R HA 0.108 4.447 4.340 -0.001 0.000 0.216 13 R C 1.109 177.293 176.300 -0.193 0.000 0.905 13 R CA 0.709 56.812 56.100 0.005 0.000 1.064 13 R CB 0.920 31.349 30.300 0.214 0.000 1.046 13 R HN 0.330 nan 8.270 nan 0.000 0.508 14 G N 0.920 109.608 108.800 -0.187 0.000 2.176 14 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.253 14 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.253 14 G C 0.058 174.736 174.900 -0.369 0.000 0.979 14 G CA -0.142 44.788 45.100 -0.283 0.000 0.641 14 G HN 0.212 nan 8.290 nan 0.000 0.530 15 F N 0.628 120.553 119.950 -0.041 0.000 2.380 15 F HA 0.524 5.050 4.527 -0.001 0.000 0.325 15 F C 1.395 177.178 175.800 -0.029 0.000 1.136 15 F CA 0.149 58.133 58.000 -0.027 0.000 1.171 15 F CB 0.879 39.859 39.000 -0.032 0.000 1.230 15 F HN -0.015 nan 8.300 nan 0.000 0.554 16 D N -0.474 120.041 120.400 0.191 0.000 2.423 16 D HA 0.342 4.981 4.640 -0.001 0.000 0.208 16 D C 0.558 176.928 176.300 0.116 0.000 1.068 16 D CA 0.372 54.442 54.000 0.116 0.000 0.860 16 D CB 0.733 41.595 40.800 0.104 0.000 0.992 16 D HN 0.650 nan 8.370 nan 0.000 0.504 17 G N -0.428 108.456 108.800 0.140 0.000 2.342 17 G HA2 0.633 4.592 3.960 -0.001 0.000 0.297 17 G HA3 0.633 4.592 3.960 -0.001 0.000 0.297 17 G C -1.888 173.073 174.900 0.101 0.000 1.313 17 G CA -0.229 44.935 45.100 0.107 0.000 0.830 17 G HN 0.198 nan 8.290 nan 0.000 0.506 18 A N -0.855 122.039 122.820 0.124 0.000 2.594 18 A HA 0.827 5.146 4.320 -0.001 0.000 0.295 18 A C -1.579 176.079 177.584 0.123 0.000 1.071 18 A CA -0.527 51.593 52.037 0.139 0.000 0.685 18 A CB 1.460 20.634 19.000 0.289 0.000 1.285 18 A HN 1.070 nan 8.150 nan 0.000 0.405 19 L N 1.991 123.262 121.223 0.080 0.000 2.372 19 L HA 0.553 4.892 4.340 -0.001 0.000 0.274 19 L C -1.171 175.741 176.870 0.070 0.000 0.988 19 L CA -0.188 54.691 54.840 0.065 0.000 0.833 19 L CB 1.530 43.598 42.059 0.016 0.000 1.236 19 L HN 0.606 nan 8.230 nan 0.000 0.410 20 I N 2.541 123.168 120.570 0.095 0.000 2.390 20 I HA 0.261 4.430 4.170 -0.001 0.000 0.283 20 I C 0.476 176.677 176.117 0.139 0.000 1.016 20 I CA -0.303 61.043 61.300 0.077 0.000 1.151 20 I CB 1.671 39.684 38.000 0.021 0.000 1.293 20 I HN 0.577 nan 8.210 nan 0.000 0.458 21 S N 5.687 121.479 115.700 0.153 0.000 2.624 21 S HA 0.485 4.954 4.470 -0.001 0.000 0.263 21 S C -2.540 172.151 174.600 0.152 0.000 1.287 21 S CA -1.331 57.020 58.200 0.251 0.000 0.990 21 S CB 0.168 63.538 63.200 0.282 0.000 0.950 21 S HN 0.273 nan 8.310 nan 0.000 0.561 22 P HA 0.444 nan 4.420 nan 0.000 0.265 22 P C 0.479 177.785 177.300 0.010 0.000 1.193 22 P CA 0.713 63.862 63.100 0.080 0.000 0.765 22 P CB 0.249 32.001 31.700 0.087 0.000 0.823 23 G N 0.997 109.793 108.800 -0.007 0.000 2.367 23 G HA2 0.141 4.100 3.960 -0.001 0.000 0.272 23 G HA3 0.141 4.100 3.960 -0.001 0.000 0.272 23 G C 0.740 175.631 174.900 -0.014 0.000 1.271 23 G CA 0.096 45.179 45.100 -0.028 0.000 0.893 23 G HN 0.378 nan 8.290 nan 0.000 0.485 24 T N -1.369 113.168 114.554 -0.027 0.000 2.942 24 T HA -0.008 4.341 4.350 -0.001 0.000 0.265 24 T C 1.752 176.481 174.700 0.049 0.000 1.062 24 T CA 1.855 63.954 62.100 -0.002 0.000 1.139 24 T CB -0.170 68.661 68.868 -0.062 0.000 0.883 24 T HN 0.280 nan 8.240 nan 0.000 0.468 25 N N 1.243 119.936 118.700 -0.011 0.000 2.216 25 N HA 0.033 4.772 4.740 -0.001 0.000 0.183 25 N C 1.805 177.296 175.510 -0.032 0.000 1.017 25 N CA 0.894 53.927 53.050 -0.028 0.000 0.861 25 N CB -0.428 38.001 38.487 -0.096 0.000 0.986 25 N HN 0.302 nan 8.380 nan 0.000 0.428 26 L N 0.448 121.644 121.223 -0.046 0.000 2.017 26 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 26 L C 2.228 179.022 176.870 -0.126 0.000 1.073 26 L CA 1.552 56.328 54.840 -0.107 0.000 0.745 26 L CB -1.039 40.970 42.059 -0.082 0.000 0.894 26 L HN 0.104 nan 8.230 nan 0.000 0.432 27 Y N -1.069 119.146 120.300 -0.142 0.000 2.097 27 Y HA -0.358 4.192 4.550 -0.001 0.000 0.282 27 Y C 2.572 178.417 175.900 -0.091 0.000 1.152 27 Y CA 2.195 60.214 58.100 -0.136 0.000 1.136 27 Y CB -0.914 37.483 38.460 -0.106 0.000 0.975 27 Y HN 0.398 nan 8.280 nan 0.000 0.498 28 Y N -0.142 120.066 120.300 -0.154 0.000 2.069 28 Y HA -0.290 4.259 4.550 -0.002 0.000 0.278 28 Y C 2.066 177.813 175.900 -0.254 0.000 1.175 28 Y CA 2.079 60.072 58.100 -0.179 0.000 1.134 28 Y CB -0.713 37.693 38.460 -0.090 0.000 0.965 28 Y HN 0.206 nan 8.280 nan 0.000 0.498 29 L N -0.585 120.464 121.223 -0.291 0.000 2.313 29 L HA -0.029 4.310 4.340 -0.001 0.000 0.214 29 L C 2.172 178.832 176.870 -0.351 0.000 1.119 29 L CA 2.108 56.734 54.840 -0.357 0.000 0.809 29 L CB -0.882 40.999 42.059 -0.297 0.000 0.933 29 L HN 0.613 nan 8.230 nan 0.000 0.449 30 T N -7.309 106.996 114.554 -0.413 0.000 2.992 30 T HA 0.352 4.702 4.350 -0.001 0.000 0.255 30 T C 1.394 175.827 174.700 -0.446 0.000 0.938 30 T CA 0.569 62.410 62.100 -0.431 0.000 0.895 30 T CB 0.682 69.110 68.868 -0.734 0.000 1.221 30 T HN 0.200 nan 8.240 nan 0.000 0.512 31 G N 1.789 110.232 108.800 -0.595 0.000 2.176 31 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.253 31 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.253 31 G C -0.046 174.690 174.900 -0.274 0.000 0.979 31 G CA 0.132 44.852 45.100 -0.633 0.000 0.641 31 G HN 0.673 nan 8.290 nan 0.000 0.530 32 L N 0.429 121.458 121.223 -0.323 0.000 2.416 32 L HA 0.521 4.860 4.340 -0.001 0.000 0.272 32 L C 1.011 177.848 176.870 -0.055 0.000 1.161 32 L CA -0.123 54.550 54.840 -0.278 0.000 0.845 32 L CB 0.993 42.679 42.059 -0.622 0.000 1.119 32 L HN 0.307 nan 8.230 nan 0.000 0.464 33 R N 4.810 125.289 120.500 -0.035 0.000 2.631 33 R HA 0.431 4.770 4.340 -0.001 0.000 0.289 33 R C -1.624 174.654 176.300 -0.037 0.000 1.303 33 R CA -0.553 55.538 56.100 -0.014 0.000 0.989 33 R CB 0.794 31.088 30.300 -0.009 0.000 1.208 33 R HN 0.574 nan 8.270 nan 0.000 0.461 34 L N 3.566 124.741 121.223 -0.081 0.000 2.334 34 L HA 0.404 4.743 4.340 -0.001 0.000 0.277 34 L C 0.346 177.238 176.870 0.036 0.000 1.075 34 L CA -0.867 53.884 54.840 -0.148 0.000 0.804 34 L CB 1.360 43.108 42.059 -0.518 0.000 1.174 34 L HN 0.557 nan 8.230 nan 0.000 0.438 35 H N 4.022 123.137 119.070 0.075 0.000 2.604 35 H HA 0.081 4.636 4.556 -0.001 0.000 0.306 35 H C -0.413 175.023 175.328 0.181 0.000 1.075 35 H CA -0.437 55.678 56.048 0.113 0.000 1.357 35 H CB 0.624 30.459 29.762 0.122 0.000 1.426 35 H HN 0.681 nan 8.280 nan 0.000 0.470 36 E N 3.422 123.594 120.200 -0.047 0.000 2.452 36 E HA -0.198 4.151 4.350 -0.001 0.000 0.155 36 E C 0.898 177.548 176.600 0.083 0.000 1.746 36 E CA 0.166 56.508 56.400 -0.098 0.000 0.636 36 E CB -0.499 28.990 29.700 -0.351 0.000 1.069 36 E HN 0.476 nan 8.360 nan 0.000 0.335 37 V N 0.796 120.792 119.914 0.136 0.000 2.453 37 V HA -0.172 3.947 4.120 -0.001 0.000 0.247 37 V C 1.803 178.049 176.094 0.254 0.000 1.048 37 V CA 1.872 64.323 62.300 0.251 0.000 1.049 37 V CB -0.929 31.021 31.823 0.211 0.000 0.672 37 V HN 0.974 nan 8.190 nan 0.000 0.457 38 G N 0.449 109.346 108.800 0.161 0.000 2.556 38 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.283 38 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.283 38 G C 0.582 175.637 174.900 0.258 0.000 1.177 38 G CA 0.549 45.736 45.100 0.145 0.000 0.978 38 G HN 0.432 nan 8.290 nan 0.000 0.554 39 E N 1.014 121.387 120.200 0.289 0.000 2.481 39 E HA 0.071 4.420 4.350 -0.001 0.000 0.195 39 E C 1.193 178.118 176.600 0.541 0.000 1.047 39 E CA -0.076 56.584 56.400 0.433 0.000 0.867 39 E CB 0.119 29.993 29.700 0.290 0.000 0.858 39 E HN 0.303 nan 8.360 nan 0.000 0.513 40 R N 1.703 122.478 120.500 0.458 0.000 2.296 40 R HA 0.103 4.443 4.340 -0.001 0.000 0.323 40 R C -0.243 176.208 176.300 0.253 0.000 1.067 40 R CA -0.457 55.901 56.100 0.430 0.000 0.946 40 R CB 0.441 30.970 30.300 0.381 0.000 0.991 40 R HN 0.019 nan 8.270 nan 0.000 0.448 41 L N 3.180 124.251 121.223 -0.254 0.000 2.628 41 L HA 0.007 4.346 4.340 -0.001 0.000 0.274 41 L C -0.417 176.190 176.870 -0.438 0.000 1.209 41 L CA 0.941 55.121 54.840 -1.100 0.000 0.930 41 L CB 0.408 41.657 42.059 -1.351 0.000 1.183 41 L HN 0.734 nan 8.230 nan 0.000 0.492 42 A N 7.159 129.678 122.820 -0.502 0.000 2.414 42 A HA 0.761 5.080 4.320 -0.001 0.000 0.286 42 A C -0.920 176.555 177.584 -0.181 0.000 1.073 42 A CA -0.399 51.486 52.037 -0.255 0.000 0.727 42 A CB 0.636 19.630 19.000 -0.009 0.000 1.215 42 A HN 0.618 nan 8.150 nan 0.000 0.430 43 I N 2.655 123.019 120.570 -0.344 0.000 2.607 43 I HA 0.280 4.449 4.170 -0.001 0.000 0.290 43 I C -1.123 175.018 176.117 0.040 0.000 1.129 43 I CA -0.797 60.462 61.300 -0.068 0.000 1.042 43 I CB 2.280 40.221 38.000 -0.099 0.000 1.242 43 I HN 0.627 nan 8.210 nan 0.000 0.421 44 L N 7.164 128.581 121.223 0.324 0.000 2.260 44 L HA 0.754 5.093 4.340 -0.001 0.000 0.289 44 L C -0.142 176.876 176.870 0.246 0.000 1.057 44 L CA 0.160 55.263 54.840 0.437 0.000 0.811 44 L CB 0.864 43.116 42.059 0.322 0.000 1.184 44 L HN 0.641 nan 8.230 nan 0.000 0.429 45 A N 5.457 128.420 122.820 0.238 0.000 2.304 45 A HA 0.781 5.100 4.320 -0.001 0.000 0.323 45 A C -1.008 176.721 177.584 0.241 0.000 1.195 45 A CA -0.530 51.616 52.037 0.181 0.000 0.826 45 A CB 1.132 20.202 19.000 0.116 0.000 1.184 45 A HN 0.573 nan 8.150 nan 0.000 0.496 46 V N 1.762 121.812 119.914 0.226 0.000 2.656 46 V HA 0.603 4.723 4.120 -0.001 0.000 0.307 46 V C 0.412 176.620 176.094 0.190 0.000 1.051 46 V CA -0.560 61.896 62.300 0.261 0.000 0.893 46 V CB 1.840 33.849 31.823 0.310 0.000 0.999 46 V HN 0.961 nan 8.190 nan 0.000 0.426 47 S N 2.771 118.578 115.700 0.179 0.000 2.617 47 S HA 0.631 5.100 4.470 -0.001 0.000 0.283 47 S C 1.205 175.862 174.600 0.094 0.000 1.189 47 S CA 0.142 58.415 58.200 0.122 0.000 1.036 47 S CB 1.789 65.053 63.200 0.106 0.000 1.014 47 S HN 1.069 nan 8.310 nan 0.000 0.522 48 A N 2.940 125.795 122.820 0.059 0.000 2.119 48 A HA 0.066 4.386 4.320 -0.001 0.000 0.217 48 A C 1.726 179.328 177.584 0.031 0.000 1.153 48 A CA 0.813 52.862 52.037 0.020 0.000 0.692 48 A CB -0.414 18.593 19.000 0.012 0.000 0.799 48 A HN 0.824 nan 8.150 nan 0.000 0.458 49 E N -1.178 119.052 120.200 0.051 0.000 2.427 49 E HA 0.105 4.454 4.350 -0.001 0.000 0.196 49 E C 1.412 178.053 176.600 0.068 0.000 1.028 49 E CA 0.838 57.267 56.400 0.049 0.000 0.864 49 E CB -0.054 29.672 29.700 0.043 0.000 0.813 49 E HN 0.775 nan 8.360 nan 0.000 0.514 50 G N 1.207 110.068 108.800 0.103 0.000 2.229 50 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.189 50 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.189 50 G C -0.014 175.006 174.900 0.199 0.000 1.000 50 G CA 0.012 45.201 45.100 0.149 0.000 0.663 50 G HN 0.276 nan 8.290 nan 0.000 0.493 51 D N 0.466 120.948 120.400 0.137 0.000 2.225 51 D HA 0.655 5.295 4.640 -0.001 0.000 0.249 51 D C -0.059 176.355 176.300 0.190 0.000 1.052 51 D CA -0.139 53.895 54.000 0.056 0.000 0.909 51 D CB 0.653 41.454 40.800 0.001 0.000 1.186 51 D HN 0.562 nan 8.370 nan 0.000 0.431 52 Y N -0.871 119.452 120.300 0.038 0.000 2.592 52 Y HA 0.684 5.233 4.550 -0.001 0.000 0.334 52 Y C -1.032 174.899 175.900 0.052 0.000 1.136 52 Y CA -1.217 56.929 58.100 0.076 0.000 1.042 52 Y CB 1.203 39.739 38.460 0.126 0.000 1.325 52 Y HN 0.228 nan 8.280 nan 0.000 0.457 53 R N 1.696 122.361 120.500 0.276 0.000 2.643 53 R HA 0.543 4.882 4.340 -0.001 0.000 0.269 53 R C -2.426 174.086 176.300 0.355 0.000 1.037 53 R CA -0.854 55.371 56.100 0.210 0.000 0.894 53 R CB 2.469 32.808 30.300 0.066 0.000 1.238 53 R HN 0.721 nan 8.270 nan 0.000 0.459 54 F N 3.865 123.935 119.950 0.201 0.000 2.402 54 F HA 0.443 4.970 4.527 -0.002 0.000 0.355 54 F C -1.198 174.583 175.800 -0.033 0.000 1.123 54 F CA -1.092 56.994 58.000 0.143 0.000 1.021 54 F CB 0.876 40.028 39.000 0.253 0.000 1.160 54 F HN 0.338 nan 8.300 nan 0.000 0.451 55 L N 6.785 127.695 121.223 -0.523 0.000 2.265 55 L HA 0.803 5.143 4.340 -0.001 0.000 0.288 55 L C -0.794 175.636 176.870 -0.733 0.000 1.058 55 L CA 0.088 54.632 54.840 -0.493 0.000 0.809 55 L CB 0.321 42.201 42.059 -0.300 0.000 1.179 55 L HN 0.732 nan 8.230 nan 0.000 0.429 56 A N 5.596 128.093 122.820 -0.539 0.000 2.569 56 A HA 0.914 5.233 4.320 -0.001 0.000 0.290 56 A C -2.930 174.546 177.584 -0.180 0.000 1.136 56 A CA -1.605 50.240 52.037 -0.320 0.000 0.710 56 A CB 1.367 20.184 19.000 -0.304 0.000 1.303 56 A HN 0.542 nan 8.150 nan 0.000 0.413 57 P HA 0.141 nan 4.420 nan 0.000 0.275 57 P C 1.017 178.178 177.300 -0.231 0.000 1.227 57 P CA 0.395 63.074 63.100 -0.702 0.000 0.781 57 P CB 1.068 32.502 31.700 -0.444 0.000 0.906 58 S N 3.607 119.028 115.700 -0.464 0.000 2.407 58 S HA -0.190 4.279 4.470 -0.001 0.000 0.235 58 S C 1.773 176.185 174.600 -0.314 0.000 1.036 58 S CA 1.305 59.259 58.200 -0.409 0.000 1.013 58 S CB -1.116 61.698 63.200 -0.642 0.000 0.820 58 S HN 0.280 nan 8.310 nan 0.000 0.476 59 L N -0.247 120.767 121.223 -0.349 0.000 2.189 59 L HA -0.079 4.260 4.340 -0.001 0.000 0.214 59 L C 1.663 178.312 176.870 -0.367 0.000 1.097 59 L CA 1.742 56.339 54.840 -0.405 0.000 0.764 59 L CB -1.609 40.090 42.059 -0.599 0.000 0.900 59 L HN 0.436 nan 8.230 nan 0.000 0.436 60 Y N -0.077 120.226 120.300 0.005 0.000 2.493 60 Y HA 0.024 4.573 4.550 -0.002 0.000 0.275 60 Y C 2.033 178.038 175.900 0.175 0.000 1.183 60 Y CA -0.391 57.778 58.100 0.115 0.000 1.258 60 Y CB -0.554 38.027 38.460 0.201 0.000 1.108 60 Y HN 0.399 nan 8.280 nan 0.000 0.521 61 E N -1.056 119.154 120.200 0.016 0.000 2.510 61 E HA -0.166 4.184 4.350 -0.001 0.000 0.202 61 E C 0.775 177.375 176.600 -0.001 0.000 1.072 61 E CA 1.072 57.328 56.400 -0.239 0.000 0.883 61 E CB -0.163 28.875 29.700 -1.104 0.000 0.818 61 E HN 0.340 nan 8.360 nan 0.000 0.548 62 N N -0.363 118.375 118.700 0.064 0.000 2.454 62 N HA 0.021 4.760 4.740 -0.001 0.000 0.177 62 N C 1.197 176.778 175.510 0.117 0.000 1.049 62 N CA 0.402 53.492 53.050 0.067 0.000 0.887 62 N CB 0.759 39.264 38.487 0.030 0.000 1.095 62 N HN 0.016 nan 8.380 nan 0.000 0.446 63 V N 0.089 120.106 119.914 0.173 0.000 3.129 63 V HA 0.022 4.141 4.120 -0.001 0.000 0.259 63 V C 1.456 177.635 176.094 0.142 0.000 1.116 63 V CA 0.798 63.191 62.300 0.156 0.000 1.127 63 V CB -0.066 31.877 31.823 0.199 0.000 0.742 63 V HN 0.064 nan 8.190 nan 0.000 0.474 64 V N 0.395 120.441 119.914 0.221 0.000 3.573 64 V HA 0.031 4.151 4.120 -0.001 0.000 0.270 64 V C 1.383 177.602 176.094 0.209 0.000 1.221 64 V CA 0.245 62.677 62.300 0.221 0.000 1.163 64 V CB -1.471 30.613 31.823 0.436 0.000 0.847 64 V HN 0.647 nan 8.190 nan 0.000 0.468 65 N N 1.918 120.716 118.700 0.164 0.000 1.149 65 N HA -0.273 4.466 4.740 -0.001 0.000 0.118 65 N C 0.587 176.203 175.510 0.176 0.000 0.756 65 N CA 2.104 55.239 53.050 0.140 0.000 0.861 65 N CB -0.986 37.569 38.487 0.113 0.000 1.099 65 N HN 0.591 nan 8.380 nan 0.000 0.597 66 N N 0.443 119.242 118.700 0.165 0.000 2.321 66 N HA 0.113 4.852 4.740 -0.001 0.000 0.242 66 N C -0.239 175.369 175.510 0.164 0.000 1.141 66 N CA -0.139 53.000 53.050 0.148 0.000 0.864 66 N CB -0.090 38.452 38.487 0.091 0.000 1.100 66 N HN 0.325 nan 8.380 nan 0.000 0.510 67 F N 3.216 123.217 119.950 0.085 0.000 2.538 67 F HA 0.213 4.740 4.527 -0.001 0.000 0.371 67 F C -1.687 174.181 175.800 0.113 0.000 1.087 67 F CA -1.929 56.121 58.000 0.083 0.000 1.250 67 F CB 0.583 39.595 39.000 0.021 0.000 1.110 67 F HN -0.085 nan 8.300 nan 0.000 0.570 68 P HA 0.075 nan 4.420 nan 0.000 0.247 68 P C -0.959 176.365 177.300 0.039 0.000 1.147 68 P CA 0.500 63.480 63.100 -0.201 0.000 0.964 68 P CB -0.084 31.358 31.700 -0.430 0.000 0.944 69 A N 3.051 125.926 122.820 0.091 0.000 2.443 69 A HA 0.922 5.242 4.320 -0.001 0.000 0.278 69 A C -0.443 177.084 177.584 -0.095 0.000 1.252 69 A CA -0.392 51.656 52.037 0.018 0.000 0.816 69 A CB 1.400 20.341 19.000 -0.097 0.000 1.369 69 A HN 0.286 nan 8.150 nan 0.000 0.446 70 T N 0.183 114.552 114.554 -0.308 0.000 3.105 70 T HA 0.575 4.924 4.350 -0.001 0.000 0.321 70 T C -1.527 172.937 174.700 -0.394 0.000 1.135 70 T CA -0.039 61.959 62.100 -0.170 0.000 1.053 70 T CB 0.455 69.282 68.868 -0.069 0.000 1.133 70 T HN 0.377 nan 8.240 nan 0.000 0.463 71 F N 2.268 122.232 119.950 0.023 0.000 2.541 71 F HA 0.826 5.352 4.527 -0.001 0.000 0.331 71 F C -0.341 175.444 175.800 -0.026 0.000 1.057 71 F CA -0.929 57.028 58.000 -0.070 0.000 0.975 71 F CB 1.451 40.332 39.000 -0.199 0.000 1.246 71 F HN 0.540 nan 8.300 nan 0.000 0.484 72 W N 1.079 122.336 121.300 -0.071 0.000 2.957 72 W HA 0.475 5.134 4.660 -0.001 0.000 0.336 72 W C -1.655 174.748 176.519 -0.195 0.000 1.087 72 W CA -0.729 56.552 57.345 -0.107 0.000 1.235 72 W CB 0.313 29.713 29.460 -0.101 0.000 1.399 72 W HN 0.496 nan 8.180 nan 0.000 0.480 73 H N 2.296 121.441 119.070 0.126 0.000 2.481 73 H HA 0.097 4.652 4.556 -0.002 0.000 0.339 73 H C -0.309 175.080 175.328 0.102 0.000 1.131 73 H CA -0.308 55.725 56.048 -0.024 0.000 1.301 73 H CB 1.349 31.114 29.762 0.005 0.000 1.476 73 H HN 0.288 nan 8.280 nan 0.000 0.529 74 D N 1.185 121.640 120.400 0.093 0.000 2.570 74 D HA 0.114 4.753 4.640 -0.001 0.000 0.243 74 D C 1.409 177.831 176.300 0.203 0.000 1.171 74 D CA 1.501 55.605 54.000 0.173 0.000 0.879 74 D CB 0.431 41.272 40.800 0.068 0.000 1.143 74 D HN 0.929 nan 8.370 nan 0.000 0.511 75 G N 2.509 111.456 108.800 0.244 0.000 2.480 75 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.193 75 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.193 75 G C 0.246 175.243 174.900 0.162 0.000 1.004 75 G CA -0.532 44.667 45.100 0.165 0.000 0.696 75 G HN 0.471 nan 8.290 nan 0.000 0.478 76 E N 0.376 120.716 120.200 0.234 0.000 2.280 76 E HA 0.443 4.792 4.350 -0.001 0.000 0.264 76 E C -0.602 176.025 176.600 0.045 0.000 1.064 76 E CA -0.867 55.631 56.400 0.164 0.000 0.900 76 E CB 0.922 30.764 29.700 0.237 0.000 1.123 76 E HN 0.089 nan 8.360 nan 0.000 0.418 77 N N 2.007 120.689 118.700 -0.031 0.000 2.521 77 N HA 0.128 4.867 4.740 -0.001 0.000 0.236 77 N C -2.158 173.180 175.510 -0.288 0.000 1.067 77 N CA -2.233 50.751 53.050 -0.111 0.000 0.939 77 N CB 0.850 39.321 38.487 -0.027 0.000 1.201 77 N HN 0.137 nan 8.380 nan 0.000 0.511 78 P HA -0.151 nan 4.420 nan 0.000 0.217 78 P C 0.597 177.439 177.300 -0.764 0.000 1.151 78 P CA 1.402 63.808 63.100 -1.156 0.000 0.849 78 P CB 0.029 30.526 31.700 -2.006 0.000 0.787 79 Y N -0.565 119.482 120.300 -0.421 0.000 2.293 79 Y HA -0.090 4.459 4.550 -0.002 0.000 0.291 79 Y C 2.574 178.379 175.900 -0.158 0.000 1.137 79 Y CA 1.229 59.175 58.100 -0.256 0.000 1.202 79 Y CB -1.290 37.055 38.460 -0.191 0.000 0.990 79 Y HN -0.080 nan 8.280 nan 0.000 0.537 80 A N 0.021 122.832 122.820 -0.015 0.000 1.897 80 A HA -0.138 4.181 4.320 -0.001 0.000 0.215 80 A C 2.197 179.758 177.584 -0.039 0.000 1.181 80 A CA 1.331 53.364 52.037 -0.007 0.000 0.620 80 A CB -0.423 18.574 19.000 -0.005 0.000 0.821 80 A HN 0.315 nan 8.150 nan 0.000 0.443 81 K N -0.813 119.528 120.400 -0.097 0.000 2.063 81 K HA -0.157 4.163 4.320 -0.001 0.000 0.208 81 K C 1.932 178.478 176.600 -0.091 0.000 1.048 81 K CA 1.497 57.733 56.287 -0.086 0.000 0.928 81 K CB -0.376 32.056 32.500 -0.113 0.000 0.713 81 K HN 0.409 nan 8.250 nan 0.000 0.442 82 L N 1.497 122.629 121.223 -0.150 0.000 2.046 82 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 82 L C 2.355 179.217 176.870 -0.014 0.000 1.077 82 L CA 1.662 56.434 54.840 -0.114 0.000 0.747 82 L CB -0.449 41.507 42.059 -0.172 0.000 0.896 82 L HN 0.033 nan 8.230 nan 0.000 0.432 83 R N -0.450 120.060 120.500 0.018 0.000 2.105 83 R HA -0.192 4.147 4.340 -0.001 0.000 0.239 83 R C 2.173 178.501 176.300 0.046 0.000 1.135 83 R CA 1.860 57.998 56.100 0.063 0.000 0.967 83 R CB -0.253 30.085 30.300 0.064 0.000 0.861 83 R HN 0.559 nan 8.270 nan 0.000 0.442 84 E N 0.242 120.454 120.200 0.021 0.000 2.038 84 E HA -0.228 4.121 4.350 -0.001 0.000 0.195 84 E C 2.076 178.691 176.600 0.024 0.000 1.000 84 E CA 1.789 58.201 56.400 0.020 0.000 0.803 84 E CB -0.185 29.521 29.700 0.011 0.000 0.750 84 E HN 0.412 nan 8.360 nan 0.000 0.448 85 I N 1.255 121.834 120.570 0.015 0.000 2.163 85 I HA -0.319 3.850 4.170 -0.001 0.000 0.243 85 I C 2.427 178.571 176.117 0.044 0.000 1.085 85 I CA 1.129 62.441 61.300 0.020 0.000 1.347 85 I CB -0.325 37.676 38.000 0.002 0.000 1.044 85 I HN 0.145 nan 8.210 nan 0.000 0.408 86 L N 0.088 121.349 121.223 0.063 0.000 2.187 86 L HA -0.232 4.108 4.340 -0.001 0.000 0.213 86 L C 2.394 179.322 176.870 0.096 0.000 1.100 86 L CA 1.406 56.307 54.840 0.101 0.000 0.765 86 L CB -0.670 41.486 42.059 0.161 0.000 0.904 86 L HN 0.328 nan 8.230 nan 0.000 0.437 87 E N 0.096 120.340 120.200 0.073 0.000 2.072 87 E HA -0.182 4.167 4.350 -0.001 0.000 0.190 87 E C 2.114 178.740 176.600 0.044 0.000 0.982 87 E CA 0.952 57.386 56.400 0.056 0.000 0.803 87 E CB 0.141 29.866 29.700 0.041 0.000 0.755 87 E HN 0.491 nan 8.360 nan 0.000 0.453 88 E N 0.561 120.783 120.200 0.037 0.000 2.031 88 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 88 E C 2.103 178.721 176.600 0.030 0.000 0.994 88 E CA 0.976 57.392 56.400 0.026 0.000 0.800 88 E CB -0.177 29.534 29.700 0.017 0.000 0.752 88 E HN 0.299 nan 8.360 nan 0.000 0.447 89 L N 0.029 121.277 121.223 0.043 0.000 2.549 89 L HA 0.039 4.378 4.340 -0.001 0.000 0.229 89 L C 1.418 178.324 176.870 0.061 0.000 1.158 89 L CA 0.557 55.428 54.840 0.052 0.000 0.842 89 L CB -0.694 41.409 42.059 0.072 0.000 0.952 89 L HN 0.346 nan 8.230 nan 0.000 0.452 90 G N 1.793 110.630 108.800 0.062 0.000 2.176 90 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.252 90 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.252 90 G C 0.477 175.432 174.900 0.090 0.000 1.024 90 G CA 0.440 45.579 45.100 0.064 0.000 0.755 90 G HN 0.612 nan 8.290 nan 0.000 0.507 91 I N -2.059 118.585 120.570 0.123 0.000 3.283 91 I HA 0.430 4.599 4.170 -0.001 0.000 0.342 91 I C 1.013 177.319 176.117 0.315 0.000 1.510 91 I CA -0.007 61.401 61.300 0.180 0.000 1.006 91 I CB 0.546 38.635 38.000 0.149 0.000 1.596 91 I HN 0.105 nan 8.210 nan 0.000 0.509 92 S N 0.428 116.278 115.700 0.250 0.000 2.768 92 S HA 0.365 4.834 4.470 -0.001 0.000 0.246 92 S C 0.168 174.807 174.600 0.066 0.000 1.006 92 S CA -0.307 58.050 58.200 0.263 0.000 1.075 92 S CB -0.323 62.941 63.200 0.107 0.000 0.786 92 S HN 0.634 nan 8.310 nan 0.000 0.468 93 K N -0.563 120.002 120.400 0.274 0.000 2.688 93 K HA 0.487 4.806 4.320 -0.001 0.000 0.270 93 K C -0.564 176.172 176.600 0.227 0.000 1.013 93 K CA 0.125 56.428 56.287 0.026 0.000 0.924 93 K CB 1.123 33.590 32.500 -0.055 0.000 1.378 93 K HN 0.432 nan 8.250 nan 0.000 0.402 94 G N 1.739 110.675 108.800 0.226 0.000 2.334 94 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.315 94 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.315 94 G C -1.758 173.248 174.900 0.177 0.000 1.284 94 G CA -1.183 44.020 45.100 0.171 0.000 0.985 94 G HN 0.433 nan 8.290 nan 0.000 0.504 95 R N 0.270 120.851 120.500 0.134 0.000 2.272 95 R HA 0.408 4.747 4.340 -0.001 0.000 0.334 95 R C -0.053 176.444 176.300 0.328 0.000 1.117 95 R CA -0.303 55.911 56.100 0.190 0.000 0.966 95 R CB 0.343 30.695 30.300 0.087 0.000 1.049 95 R HN 0.322 nan 8.270 nan 0.000 0.477 96 I N 4.285 124.999 120.570 0.240 0.000 2.460 96 I HA 0.304 4.473 4.170 -0.001 0.000 0.298 96 I C 0.347 176.583 176.117 0.198 0.000 0.989 96 I CA -1.077 60.339 61.300 0.192 0.000 1.173 96 I CB 1.482 39.499 38.000 0.029 0.000 1.338 96 I HN 0.448 nan 8.210 nan 0.000 0.456 97 L N 5.583 126.828 121.223 0.036 0.000 2.334 97 L HA 0.487 4.826 4.340 -0.001 0.000 0.277 97 L C -0.409 176.471 176.870 0.017 0.000 1.075 97 L CA -0.466 54.333 54.840 -0.068 0.000 0.804 97 L CB 1.237 43.176 42.059 -0.200 0.000 1.174 97 L HN 0.293 nan 8.230 nan 0.000 0.438 98 I N 2.127 122.690 120.570 -0.011 0.000 2.466 98 I HA 0.195 4.364 4.170 -0.001 0.000 0.289 98 I C 0.027 176.115 176.117 -0.049 0.000 1.026 98 I CA -0.831 60.437 61.300 -0.053 0.000 1.078 98 I CB 1.664 39.561 38.000 -0.172 0.000 1.249 98 I HN 0.535 nan 8.210 nan 0.000 0.429 99 E N 4.396 124.575 120.200 -0.035 0.000 2.585 99 E HA -0.103 4.247 4.350 -0.001 0.000 0.252 99 E C 0.416 176.980 176.600 -0.059 0.000 0.981 99 E CA 0.527 56.903 56.400 -0.040 0.000 0.943 99 E CB 0.463 30.150 29.700 -0.022 0.000 0.923 99 E HN 0.461 nan 8.360 nan 0.000 0.486 100 D N 2.477 122.844 120.400 -0.055 0.000 2.172 100 D HA -0.212 4.428 4.640 -0.001 0.000 0.196 100 D C 1.287 177.543 176.300 -0.074 0.000 0.999 100 D CA 2.319 56.285 54.000 -0.057 0.000 0.856 100 D CB -0.106 40.668 40.800 -0.042 0.000 0.934 100 D HN 0.709 nan 8.370 nan 0.000 0.453 101 T N -2.455 112.050 114.554 -0.081 0.000 3.107 101 T HA 0.097 4.446 4.350 -0.001 0.000 0.249 101 T C 0.829 175.434 174.700 -0.158 0.000 1.096 101 T CA -0.362 61.675 62.100 -0.105 0.000 1.012 101 T CB -0.218 68.593 68.868 -0.095 0.000 0.977 101 T HN 0.063 nan 8.240 nan 0.000 0.527 102 M N 2.476 121.983 119.600 -0.156 0.000 2.249 102 M HA 0.178 4.657 4.480 -0.001 0.000 0.340 102 M C 0.013 176.137 176.300 -0.293 0.000 1.166 102 M CA -0.260 54.900 55.300 -0.234 0.000 1.115 102 M CB 0.513 33.054 32.600 -0.098 0.000 1.606 102 M HN 0.119 nan 8.290 nan 0.000 0.448 103 R N 3.173 123.357 120.500 -0.528 0.000 2.640 103 R HA 0.060 4.399 4.340 -0.001 0.000 0.270 103 R C 1.155 177.327 176.300 -0.215 0.000 1.024 103 R CA 0.335 56.175 56.100 -0.433 0.000 1.085 103 R CB 0.232 30.116 30.300 -0.693 0.000 0.963 103 R HN 0.907 nan 8.270 nan 0.000 0.426 104 A N 2.787 125.532 122.820 -0.126 0.000 1.972 104 A HA -0.207 4.112 4.320 -0.001 0.000 0.219 104 A C 1.523 179.114 177.584 0.011 0.000 1.169 104 A CA 1.780 53.785 52.037 -0.054 0.000 0.635 104 A CB -0.371 18.601 19.000 -0.047 0.000 0.810 104 A HN 0.914 nan 8.150 nan 0.000 0.446 105 D N -1.542 118.880 120.400 0.037 0.000 2.219 105 D HA -0.190 4.449 4.640 -0.001 0.000 0.205 105 D C 1.475 177.941 176.300 0.277 0.000 0.970 105 D CA 0.759 54.832 54.000 0.122 0.000 0.851 105 D CB -0.552 40.329 40.800 0.134 0.000 0.943 105 D HN 0.565 nan 8.370 nan 0.000 0.488 106 W N 0.977 122.308 121.300 0.052 0.000 2.407 106 W HA 0.197 4.856 4.660 -0.001 0.000 0.305 106 W C 2.436 179.002 176.519 0.078 0.000 1.196 106 W CA -0.182 57.248 57.345 0.141 0.000 1.311 106 W CB -1.070 28.442 29.460 0.088 0.000 1.135 106 W HN -0.010 nan 8.180 nan 0.000 0.514 107 L N 0.036 121.385 121.223 0.209 0.000 2.083 107 L HA -0.217 4.122 4.340 -0.001 0.000 0.209 107 L C 2.024 178.916 176.870 0.038 0.000 1.083 107 L CA 1.598 56.449 54.840 0.018 0.000 0.752 107 L CB -0.640 41.343 42.059 -0.127 0.000 0.899 107 L HN -0.047 nan 8.230 nan 0.000 0.433 108 I N -0.554 120.044 120.570 0.046 0.000 2.179 108 I HA -0.230 3.939 4.170 -0.001 0.000 0.242 108 I C 2.559 178.665 176.117 -0.019 0.000 1.088 108 I CA 1.370 62.685 61.300 0.026 0.000 1.357 108 I CB -0.799 37.206 38.000 0.008 0.000 1.051 108 I HN 0.307 nan 8.210 nan 0.000 0.409 109 G N 1.006 109.733 108.800 -0.121 0.000 2.422 109 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.218 109 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.218 109 G C 1.694 176.515 174.900 -0.132 0.000 1.146 109 G CA 0.481 45.323 45.100 -0.430 0.000 0.769 109 G HN 0.321 nan 8.290 nan 0.000 0.547 110 I N 0.183 120.832 120.570 0.131 0.000 2.394 110 I HA -0.106 4.063 4.170 -0.001 0.000 0.251 110 I C 2.741 179.073 176.117 0.359 0.000 1.136 110 I CA 0.729 62.189 61.300 0.267 0.000 1.425 110 I CB -0.113 38.015 38.000 0.213 0.000 1.079 110 I HN 0.160 nan 8.210 nan 0.000 0.425 111 M N 0.159 119.946 119.600 0.312 0.000 2.446 111 M HA -0.181 4.298 4.480 -0.001 0.000 0.263 111 M C 1.667 178.109 176.300 0.236 0.000 1.066 111 M CA 1.606 57.146 55.300 0.399 0.000 1.087 111 M CB -0.068 32.714 32.600 0.303 0.000 1.406 111 M HN 0.075 nan 8.290 nan 0.000 0.459 112 K N -0.216 120.270 120.400 0.144 0.000 2.404 112 K HA 0.137 4.456 4.320 -0.001 0.000 0.194 112 K C 0.929 177.568 176.600 0.066 0.000 1.023 112 K CA 0.302 56.626 56.287 0.061 0.000 1.094 112 K CB 0.268 32.767 32.500 -0.001 0.000 0.841 112 K HN 0.368 nan 8.250 nan 0.000 0.523 113 L N 0.432 121.754 121.223 0.166 0.000 2.629 113 L HA 0.232 4.571 4.340 -0.001 0.000 0.230 113 L C 0.642 177.533 176.870 0.036 0.000 1.151 113 L CA -0.444 54.498 54.840 0.169 0.000 0.924 113 L CB 0.042 42.278 42.059 0.295 0.000 1.137 113 L HN 0.174 nan 8.230 nan 0.000 0.457 114 G N -0.315 108.337 108.800 -0.246 0.000 2.336 114 G HA2 0.030 3.989 3.960 -0.001 0.000 0.300 114 G HA3 0.030 3.989 3.960 -0.001 0.000 0.300 114 G C -1.450 172.864 174.900 -0.977 0.000 1.375 114 G CA -0.896 43.772 45.100 -0.721 0.000 0.885 114 G HN -0.173 nan 8.290 nan 0.000 0.599 115 K N 0.481 120.387 120.400 -0.823 0.000 2.316 115 K HA 0.529 4.848 4.320 -0.001 0.000 0.289 115 K C -0.981 175.225 176.600 -0.657 0.000 1.070 115 K CA 0.225 56.193 56.287 -0.531 0.000 0.928 115 K CB 0.399 32.726 32.500 -0.289 0.000 1.039 115 K HN 0.339 nan 8.250 nan 0.000 0.480 116 F N -0.179 119.636 119.950 -0.225 0.000 2.613 116 F HA 0.305 4.831 4.527 -0.001 0.000 0.314 116 F C 0.340 175.794 175.800 -0.576 0.000 1.075 116 F CA -1.097 56.650 58.000 -0.422 0.000 0.945 116 F CB 2.428 41.027 39.000 -0.669 0.000 1.310 116 F HN 0.136 nan 8.300 nan 0.000 0.467 117 T N 2.304 116.699 114.554 -0.265 0.000 2.847 117 T HA 0.483 4.832 4.350 -0.001 0.000 0.291 117 T C -0.857 173.749 174.700 -0.157 0.000 0.998 117 T CA -0.492 61.484 62.100 -0.206 0.000 0.967 117 T CB 0.422 69.273 68.868 -0.028 0.000 0.954 117 T HN 0.231 nan 8.240 nan 0.000 0.441 118 F N 1.924 121.962 119.950 0.147 0.000 2.378 118 F HA 0.605 5.132 4.527 -0.001 0.000 0.325 118 F C 0.978 176.842 175.800 0.107 0.000 1.097 118 F CA -0.917 57.147 58.000 0.108 0.000 1.079 118 F CB 1.126 40.170 39.000 0.073 0.000 1.240 118 F HN 0.154 nan 8.300 nan 0.000 0.519 119 Q N 1.341 121.318 119.800 0.295 0.000 2.391 119 Q HA 0.307 4.647 4.340 -0.001 0.000 0.279 119 Q C -2.817 173.205 176.000 0.038 0.000 1.028 119 Q CA -2.088 53.805 55.803 0.149 0.000 0.836 119 Q CB 2.873 31.700 28.738 0.147 0.000 1.414 119 Q HN 0.201 nan 8.270 nan 0.000 0.397 120 P HA 0.011 nan 4.420 nan 0.000 0.271 120 P C 0.567 177.840 177.300 -0.044 0.000 1.216 120 P CA -0.270 62.821 63.100 -0.015 0.000 0.776 120 P CB 0.607 32.306 31.700 -0.002 0.000 0.881 121 L N 4.030 125.229 121.223 -0.040 0.000 2.042 121 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 121 L C 2.095 178.959 176.870 -0.009 0.000 1.076 121 L CA 2.541 57.365 54.840 -0.027 0.000 0.749 121 L CB -1.590 40.454 42.059 -0.024 0.000 0.893 121 L HN 0.423 nan 8.230 nan 0.000 0.432 122 S N -1.130 114.563 115.700 -0.013 0.000 2.419 122 S HA -0.219 4.250 4.470 -0.001 0.000 0.235 122 S C 2.076 176.691 174.600 0.024 0.000 1.019 122 S CA 1.246 59.447 58.200 0.001 0.000 0.982 122 S CB -1.349 61.855 63.200 0.006 0.000 0.789 122 S HN 0.711 nan 8.310 nan 0.000 0.490 123 S N 1.405 117.117 115.700 0.020 0.000 2.440 123 S HA 0.005 4.474 4.470 -0.001 0.000 0.238 123 S C 1.657 176.292 174.600 0.058 0.000 1.010 123 S CA 1.108 59.333 58.200 0.042 0.000 0.972 123 S CB -0.506 62.720 63.200 0.044 0.000 0.774 123 S HN 0.655 nan 8.310 nan 0.000 0.501 124 L N -1.090 120.164 121.223 0.051 0.000 2.624 124 L HA 0.499 4.838 4.340 -0.001 0.000 0.222 124 L C 1.979 178.934 176.870 0.143 0.000 1.046 124 L CA 0.181 55.078 54.840 0.095 0.000 0.872 124 L CB -0.062 42.033 42.059 0.061 0.000 1.190 124 L HN 0.259 nan 8.230 nan 0.000 0.487 125 I N 0.923 121.576 120.570 0.139 0.000 2.614 125 I HA -0.256 3.914 4.170 -0.001 0.000 0.258 125 I C 2.436 178.567 176.117 0.022 0.000 1.189 125 I CA 1.291 62.657 61.300 0.111 0.000 1.462 125 I CB -0.154 37.841 38.000 -0.009 0.000 1.092 125 I HN 0.294 nan 8.210 nan 0.000 0.442 126 K N 0.231 120.641 120.400 0.018 0.000 2.103 126 K HA -0.236 4.083 4.320 -0.001 0.000 0.207 126 K C 1.645 178.257 176.600 0.021 0.000 1.048 126 K CA 1.881 58.166 56.287 -0.003 0.000 0.930 126 K CB -0.717 31.799 32.500 0.025 0.000 0.716 126 K HN 0.391 nan 8.250 nan 0.000 0.444 127 E N 0.936 121.172 120.200 0.061 0.000 2.171 127 E HA -0.160 4.189 4.350 -0.001 0.000 0.197 127 E C 2.041 178.694 176.600 0.088 0.000 0.997 127 E CA 1.390 57.837 56.400 0.078 0.000 0.810 127 E CB -0.153 29.607 29.700 0.100 0.000 0.738 127 E HN 0.393 nan 8.360 nan 0.000 0.467 128 L N -0.311 120.972 121.223 0.100 0.000 2.185 128 L HA 0.027 4.366 4.340 -0.001 0.000 0.198 128 L C 2.389 179.300 176.870 0.067 0.000 1.079 128 L CA 0.493 55.421 54.840 0.146 0.000 0.780 128 L CB -0.293 41.931 42.059 0.276 0.000 0.955 128 L HN -0.072 nan 8.230 nan 0.000 0.462 129 R N -0.216 120.194 120.500 -0.151 0.000 2.241 129 R HA -0.123 4.217 4.340 -0.001 0.000 0.224 129 R C 2.153 178.405 176.300 -0.079 0.000 1.101 129 R CA 1.064 56.980 56.100 -0.306 0.000 0.995 129 R CB -0.195 29.788 30.300 -0.529 0.000 0.870 129 R HN 0.371 nan 8.270 nan 0.000 0.463 130 M N 0.198 119.786 119.600 -0.019 0.000 2.254 130 M HA -0.036 4.443 4.480 -0.001 0.000 0.265 130 M C -0.060 176.272 176.300 0.053 0.000 1.066 130 M CA 1.024 56.335 55.300 0.019 0.000 1.123 130 M CB 0.536 33.152 32.600 0.026 0.000 1.388 130 M HN -0.074 nan 8.290 nan 0.000 0.425 131 I N 2.008 122.618 120.570 0.066 0.000 2.307 131 I HA 0.185 4.354 4.170 -0.001 0.000 0.287 131 I C -0.339 175.831 176.117 0.088 0.000 1.054 131 I CA -0.427 60.918 61.300 0.075 0.000 1.218 131 I CB 0.289 38.333 38.000 0.074 0.000 1.398 131 I HN -0.107 nan 8.210 nan 0.000 0.475 132 K N 4.480 124.925 120.400 0.075 0.000 2.368 132 K HA 0.105 4.425 4.320 -0.001 0.000 0.282 132 K C 0.159 176.788 176.600 0.047 0.000 1.035 132 K CA -0.203 56.128 56.287 0.073 0.000 0.973 132 K CB 0.427 32.950 32.500 0.039 0.000 0.957 132 K HN 0.552 nan 8.250 nan 0.000 0.474 133 D N 1.443 121.873 120.400 0.050 0.000 2.433 133 D HA 0.093 4.732 4.640 -0.001 0.000 0.255 133 D C 0.407 176.701 176.300 -0.010 0.000 1.226 133 D CA -0.404 53.611 54.000 0.024 0.000 1.015 133 D CB 0.597 41.415 40.800 0.030 0.000 1.091 133 D HN 0.130 nan 8.370 nan 0.000 0.527 134 K N -0.598 119.796 120.400 -0.011 0.000 2.113 134 K HA -0.128 4.191 4.320 -0.001 0.000 0.208 134 K C 1.805 178.383 176.600 -0.037 0.000 1.047 134 K CA 1.429 57.703 56.287 -0.021 0.000 0.928 134 K CB -0.068 32.425 32.500 -0.011 0.000 0.716 134 K HN 0.373 nan 8.250 nan 0.000 0.446 135 E N 0.594 120.771 120.200 -0.039 0.000 2.107 135 E HA -0.137 4.213 4.350 -0.001 0.000 0.191 135 E C 1.899 178.419 176.600 -0.134 0.000 0.982 135 E CA 0.960 57.331 56.400 -0.048 0.000 0.809 135 E CB -0.039 29.647 29.700 -0.023 0.000 0.756 135 E HN 0.442 nan 8.360 nan 0.000 0.459 136 E N 0.525 120.601 120.200 -0.207 0.000 2.077 136 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 136 E C 2.223 178.579 176.600 -0.407 0.000 0.989 136 E CA 1.146 57.228 56.400 -0.530 0.000 0.800 136 E CB 0.006 29.497 29.700 -0.347 0.000 0.746 136 E HN 0.029 nan 8.360 nan 0.000 0.452 137 V N 1.708 121.513 119.914 -0.181 0.000 2.343 137 V HA -0.272 3.847 4.120 -0.001 0.000 0.247 137 V C 2.127 178.175 176.094 -0.077 0.000 1.051 137 V CA 1.793 64.030 62.300 -0.105 0.000 1.036 137 V CB -0.440 31.347 31.823 -0.059 0.000 0.654 137 V HN 0.191 nan 8.190 nan 0.000 0.451 138 K N -0.611 119.753 120.400 -0.061 0.000 2.063 138 K HA -0.168 4.152 4.320 -0.001 0.000 0.208 138 K C 2.219 178.840 176.600 0.036 0.000 1.048 138 K CA 1.477 57.754 56.287 -0.016 0.000 0.928 138 K CB -0.269 32.235 32.500 0.006 0.000 0.713 138 K HN 0.303 nan 8.250 nan 0.000 0.442 139 M N 0.200 119.817 119.600 0.029 0.000 2.117 139 M HA -0.105 4.374 4.480 -0.001 0.000 0.262 139 M C 2.151 178.572 176.300 0.202 0.000 1.065 139 M CA 1.687 57.112 55.300 0.209 0.000 1.114 139 M CB -0.746 31.886 32.600 0.053 0.000 1.361 139 M HN 0.217 nan 8.290 nan 0.000 0.408 140 M N -0.612 119.015 119.600 0.046 0.000 2.374 140 M HA -0.161 4.318 4.480 -0.001 0.000 0.264 140 M C 1.837 178.170 176.300 0.054 0.000 1.067 140 M CA 1.208 56.566 55.300 0.097 0.000 1.103 140 M CB -0.366 32.265 32.600 0.052 0.000 1.402 140 M HN 0.305 nan 8.290 nan 0.000 0.444 141 E N -0.643 119.568 120.200 0.018 0.000 2.072 141 E HA -0.213 4.137 4.350 -0.001 0.000 0.191 141 E C 1.829 178.421 176.600 -0.014 0.000 0.985 141 E CA 1.068 57.458 56.400 -0.018 0.000 0.801 141 E CB -0.176 29.497 29.700 -0.045 0.000 0.750 141 E HN 0.622 nan 8.360 nan 0.000 0.452 142 H N -0.217 118.749 119.070 -0.174 0.000 2.357 142 H HA -0.048 4.507 4.556 -0.001 0.000 0.301 142 H C 2.068 177.228 175.328 -0.280 0.000 1.082 142 H CA 0.895 56.718 56.048 -0.375 0.000 1.342 142 H CB 0.170 29.432 29.762 -0.833 0.000 1.389 142 H HN 0.180 nan 8.280 nan 0.000 0.511 143 A N -0.221 122.614 122.820 0.025 0.000 1.972 143 A HA -0.155 4.165 4.320 -0.001 0.000 0.219 143 A C 2.493 180.105 177.584 0.047 0.000 1.169 143 A CA 1.735 53.816 52.037 0.073 0.000 0.635 143 A CB -0.537 18.575 19.000 0.185 0.000 0.810 143 A HN 0.420 nan 8.150 nan 0.000 0.446 144 S N -1.185 114.532 115.700 0.028 0.000 2.387 144 S HA -0.072 4.398 4.470 -0.001 0.000 0.226 144 S C 2.055 176.652 174.600 -0.005 0.000 1.026 144 S CA 1.016 59.216 58.200 -0.001 0.000 0.972 144 S CB -0.237 62.946 63.200 -0.029 0.000 0.814 144 S HN 0.623 nan 8.310 nan 0.000 0.477 145 R N 0.693 121.188 120.500 -0.008 0.000 2.081 145 R HA 0.017 4.357 4.340 -0.001 0.000 0.235 145 R C 2.054 178.361 176.300 0.013 0.000 1.131 145 R CA 1.280 57.371 56.100 -0.016 0.000 0.960 145 R CB -0.310 29.961 30.300 -0.049 0.000 0.856 145 R HN 0.385 nan 8.270 nan 0.000 0.436 146 I N 0.041 120.627 120.570 0.026 0.000 2.315 146 I HA -0.215 3.954 4.170 -0.001 0.000 0.248 146 I C 2.414 178.578 176.117 0.078 0.000 1.117 146 I CA 1.070 62.388 61.300 0.028 0.000 1.404 146 I CB -0.297 37.703 38.000 -0.001 0.000 1.071 146 I HN 0.241 nan 8.210 nan 0.000 0.419 147 A N 0.379 123.260 122.820 0.103 0.000 1.972 147 A HA -0.226 4.093 4.320 -0.001 0.000 0.219 147 A C 1.902 179.608 177.584 0.204 0.000 1.169 147 A CA 1.931 54.091 52.037 0.205 0.000 0.635 147 A CB -0.465 18.575 19.000 0.068 0.000 0.810 147 A HN 0.332 nan 8.150 nan 0.000 0.446 148 D N -0.523 119.937 120.400 0.100 0.000 2.103 148 D HA -0.092 4.547 4.640 -0.001 0.000 0.199 148 D C 1.927 178.305 176.300 0.130 0.000 0.978 148 D CA 1.469 55.532 54.000 0.105 0.000 0.829 148 D CB -0.219 40.603 40.800 0.037 0.000 0.981 148 D HN 0.393 nan 8.370 nan 0.000 0.464 149 K N 0.836 121.275 120.400 0.065 0.000 2.032 149 K HA -0.117 4.202 4.320 -0.001 0.000 0.209 149 K C 1.961 178.554 176.600 -0.011 0.000 1.048 149 K CA 0.896 57.193 56.287 0.016 0.000 0.927 149 K CB -0.477 32.023 32.500 -0.000 0.000 0.712 149 K HN -0.077 nan 8.250 nan 0.000 0.441 150 V N 0.782 120.700 119.914 0.007 0.000 2.392 150 V HA -0.231 3.888 4.120 -0.001 0.000 0.249 150 V C 2.091 178.119 176.094 -0.109 0.000 1.059 150 V CA 1.972 64.203 62.300 -0.115 0.000 1.051 150 V CB -0.680 31.022 31.823 -0.202 0.000 0.658 150 V HN 0.326 nan 8.190 nan 0.000 0.455 151 F N 1.295 121.226 119.950 -0.032 0.000 2.102 151 F HA -0.147 4.379 4.527 -0.001 0.000 0.298 151 F C 2.340 178.058 175.800 -0.137 0.000 1.105 151 F CA 1.992 59.983 58.000 -0.015 0.000 1.239 151 F CB -0.368 38.681 39.000 0.080 0.000 0.991 151 F HN 0.222 nan 8.300 nan 0.000 0.474 152 E N -0.324 119.778 120.200 -0.163 0.000 2.085 152 E HA -0.280 4.069 4.350 -0.001 0.000 0.194 152 E C 2.046 178.436 176.600 -0.351 0.000 0.994 152 E CA 1.487 57.726 56.400 -0.268 0.000 0.801 152 E CB -0.214 29.414 29.700 -0.120 0.000 0.743 152 E HN 0.430 nan 8.360 nan 0.000 0.453 153 E N 1.140 121.115 120.200 -0.374 0.000 2.047 153 E HA -0.149 4.201 4.350 -0.001 0.000 0.191 153 E C 1.853 177.857 176.600 -0.993 0.000 0.987 153 E CA 1.028 57.119 56.400 -0.515 0.000 0.799 153 E CB -0.229 29.215 29.700 -0.428 0.000 0.752 153 E HN 0.230 nan 8.360 nan 0.000 0.449 154 I N 0.556 120.465 120.570 -1.101 0.000 2.248 154 I HA -0.283 3.886 4.170 -0.001 0.000 0.248 154 I C 2.109 177.839 176.117 -0.645 0.000 1.107 154 I CA 0.992 61.581 61.300 -1.186 0.000 1.373 154 I CB -0.275 37.353 38.000 -0.620 0.000 1.055 154 I HN 0.201 nan 8.210 nan 0.000 0.418 155 L N 0.236 121.123 121.223 -0.560 0.000 2.465 155 L HA -0.116 4.223 4.340 -0.001 0.000 0.224 155 L C 2.419 179.154 176.870 -0.225 0.000 1.145 155 L CA 1.399 56.011 54.840 -0.380 0.000 0.834 155 L CB -0.704 41.077 42.059 -0.464 0.000 0.944 155 L HN 0.438 nan 8.230 nan 0.000 0.451 156 T N -4.570 109.841 114.554 -0.238 0.000 3.086 156 T HA -0.006 4.343 4.350 -0.001 0.000 0.250 156 T C 0.411 175.199 174.700 0.147 0.000 1.074 156 T CA -0.530 61.536 62.100 -0.057 0.000 0.988 156 T CB -0.044 68.801 68.868 -0.038 0.000 0.988 156 T HN 0.003 nan 8.240 nan 0.000 0.530 157 W N 2.128 123.388 121.300 -0.066 0.000 2.141 157 W HA 0.589 5.248 4.660 -0.001 0.000 0.354 157 W C -0.036 176.459 176.519 -0.041 0.000 1.297 157 W CA -1.478 55.837 57.345 -0.049 0.000 1.380 157 W CB 0.133 29.565 29.460 -0.047 0.000 1.168 157 W HN 0.070 nan 8.180 nan 0.000 0.639 158 D N 1.217 121.728 120.400 0.186 0.000 2.443 158 D HA 0.194 4.833 4.640 -0.001 0.000 0.221 158 D C 0.584 176.933 176.300 0.081 0.000 1.097 158 D CA -0.208 53.845 54.000 0.088 0.000 0.865 158 D CB 0.783 41.602 40.800 0.032 0.000 1.034 158 D HN -0.086 nan 8.370 nan 0.000 0.511 159 L N 3.862 125.140 121.223 0.093 0.000 2.209 159 L HA 0.159 4.498 4.340 -0.001 0.000 0.207 159 L C 0.905 177.805 176.870 0.050 0.000 1.094 159 L CA 0.244 55.136 54.840 0.087 0.000 0.790 159 L CB -0.767 41.353 42.059 0.100 0.000 0.932 159 L HN 0.541 nan 8.230 nan 0.000 0.447 160 I N 1.282 121.874 120.570 0.037 0.000 2.906 160 I HA 0.055 4.224 4.170 -0.001 0.000 0.302 160 I C 1.651 177.778 176.117 0.017 0.000 1.220 160 I CA 1.332 62.647 61.300 0.025 0.000 1.441 160 I CB -0.822 37.188 38.000 0.017 0.000 1.336 160 I HN 0.558 nan 8.210 nan 0.000 0.565 161 G N 5.550 114.360 108.800 0.017 0.000 2.199 161 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.254 161 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.254 161 G C 0.484 175.390 174.900 0.010 0.000 0.982 161 G CA -0.060 45.047 45.100 0.010 0.000 0.632 161 G HN 0.500 nan 8.290 nan 0.000 0.529 162 M N 0.635 120.245 119.600 0.016 0.000 2.250 162 M HA 0.423 4.902 4.480 -0.001 0.000 0.344 162 M C 0.516 176.834 176.300 0.030 0.000 1.150 162 M CA 0.039 55.348 55.300 0.015 0.000 1.147 162 M CB 0.850 33.462 32.600 0.021 0.000 1.498 162 M HN 0.135 nan 8.290 nan 0.000 0.461 163 K N 1.614 122.031 120.400 0.028 0.000 2.098 163 K HA 0.148 4.467 4.320 -0.001 0.000 0.261 163 K C 0.715 177.351 176.600 0.060 0.000 0.987 163 K CA -0.382 55.930 56.287 0.042 0.000 0.916 163 K CB 0.989 33.509 32.500 0.034 0.000 1.039 163 K HN 0.568 nan 8.250 nan 0.000 0.455 164 E N 1.307 121.557 120.200 0.082 0.000 2.065 164 E HA -0.322 4.027 4.350 -0.001 0.000 0.201 164 E C 1.884 178.542 176.600 0.095 0.000 1.016 164 E CA 1.502 57.968 56.400 0.110 0.000 0.818 164 E CB -0.012 29.784 29.700 0.161 0.000 0.749 164 E HN 0.404 nan 8.360 nan 0.000 0.453 165 R N 1.011 121.556 120.500 0.075 0.000 2.103 165 R HA -0.216 4.123 4.340 -0.001 0.000 0.242 165 R C 2.028 178.353 176.300 0.042 0.000 1.142 165 R CA 1.888 58.020 56.100 0.053 0.000 0.960 165 R CB -0.035 30.287 30.300 0.037 0.000 0.858 165 R HN 0.269 nan 8.270 nan 0.000 0.439 166 E N 0.246 120.465 120.200 0.032 0.000 2.072 166 E HA -0.211 4.139 4.350 -0.001 0.000 0.191 166 E C 2.019 178.630 176.600 0.019 0.000 0.985 166 E CA 0.983 57.389 56.400 0.010 0.000 0.801 166 E CB -0.197 29.499 29.700 -0.007 0.000 0.750 166 E HN 0.206 nan 8.360 nan 0.000 0.452 167 L N 1.430 122.687 121.223 0.056 0.000 2.017 167 L HA -0.084 4.255 4.340 -0.001 0.000 0.208 167 L C 2.285 179.230 176.870 0.125 0.000 1.073 167 L CA 2.015 56.919 54.840 0.106 0.000 0.745 167 L CB -0.773 41.371 42.059 0.141 0.000 0.894 167 L HN 0.042 nan 8.230 nan 0.000 0.432 168 A N -0.765 122.118 122.820 0.104 0.000 1.978 168 A HA -0.203 4.116 4.320 -0.001 0.000 0.220 168 A C 2.231 179.853 177.584 0.064 0.000 1.170 168 A CA 1.933 54.027 52.037 0.095 0.000 0.636 168 A CB -0.927 18.129 19.000 0.094 0.000 0.810 168 A HN 0.505 nan 8.150 nan 0.000 0.448 169 L N -0.483 120.767 121.223 0.044 0.000 2.109 169 L HA -0.029 4.310 4.340 -0.001 0.000 0.207 169 L C 2.140 179.021 176.870 0.018 0.000 1.086 169 L CA 2.014 56.865 54.840 0.020 0.000 0.760 169 L CB -0.482 41.578 42.059 0.002 0.000 0.910 169 L HN 0.299 nan 8.230 nan 0.000 0.437 170 K N -0.359 120.051 120.400 0.016 0.000 2.057 170 K HA -0.142 4.177 4.320 -0.001 0.000 0.207 170 K C 2.083 178.797 176.600 0.191 0.000 1.049 170 K CA 1.944 58.233 56.287 0.003 0.000 0.931 170 K CB -0.295 32.075 32.500 -0.216 0.000 0.714 170 K HN 0.358 nan 8.250 nan 0.000 0.440 171 I N 1.075 121.767 120.570 0.203 0.000 2.163 171 I HA -0.305 3.864 4.170 -0.001 0.000 0.243 171 I C 2.681 178.784 176.117 -0.023 0.000 1.085 171 I CA 1.399 62.736 61.300 0.063 0.000 1.347 171 I CB -0.380 37.586 38.000 -0.057 0.000 1.044 171 I HN 0.328 nan 8.210 nan 0.000 0.408 172 E N 1.155 121.351 120.200 -0.006 0.000 2.058 172 E HA -0.261 4.089 4.350 -0.001 0.000 0.194 172 E C 2.264 178.860 176.600 -0.008 0.000 0.997 172 E CA 1.434 57.821 56.400 -0.021 0.000 0.801 172 E CB 0.053 29.749 29.700 -0.006 0.000 0.746 172 E HN 0.232 nan 8.360 nan 0.000 0.450 173 L N 0.745 121.976 121.223 0.013 0.000 2.046 173 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 173 L C 2.479 179.367 176.870 0.030 0.000 1.077 173 L CA 1.148 55.997 54.840 0.015 0.000 0.747 173 L CB -1.134 40.929 42.059 0.008 0.000 0.896 173 L HN 0.310 nan 8.230 nan 0.000 0.432 174 L N -0.570 120.691 121.223 0.062 0.000 2.017 174 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 174 L C 2.339 179.213 176.870 0.008 0.000 1.073 174 L CA 1.681 56.561 54.840 0.067 0.000 0.745 174 L CB -0.438 41.690 42.059 0.115 0.000 0.894 174 L HN 0.178 nan 8.230 nan 0.000 0.432 175 I N -0.835 119.717 120.570 -0.030 0.000 2.361 175 I HA -0.259 3.910 4.170 -0.001 0.000 0.251 175 I C 2.307 178.421 176.117 -0.004 0.000 1.133 175 I CA 1.014 62.295 61.300 -0.032 0.000 1.413 175 I CB -0.278 37.686 38.000 -0.061 0.000 1.073 175 I HN 0.237 nan 8.210 nan 0.000 0.424 176 R N 0.150 120.648 120.500 -0.003 0.000 2.276 176 R HA -0.058 4.281 4.340 -0.001 0.000 0.203 176 R C 1.901 178.209 176.300 0.013 0.000 1.017 176 R CA 0.513 56.614 56.100 0.002 0.000 1.010 176 R CB 0.007 30.305 30.300 -0.004 0.000 0.900 176 R HN 0.395 nan 8.270 nan 0.000 0.469 177 E N -0.035 120.178 120.200 0.020 0.000 2.102 177 E HA -0.051 4.298 4.350 -0.001 0.000 0.190 177 E C 0.967 177.591 176.600 0.040 0.000 0.971 177 E CA 0.552 56.969 56.400 0.029 0.000 0.821 177 E CB 0.349 30.069 29.700 0.033 0.000 0.777 177 E HN 0.048 nan 8.360 nan 0.000 0.460 178 L N 0.185 121.431 121.223 0.038 0.000 2.492 178 L HA 0.081 4.420 4.340 -0.001 0.000 0.223 178 L C 0.985 177.907 176.870 0.087 0.000 1.132 178 L CA 0.440 55.310 54.840 0.049 0.000 0.850 178 L CB -0.070 42.004 42.059 0.025 0.000 0.966 178 L HN 0.019 nan 8.230 nan 0.000 0.454 179 S N -3.741 112.014 115.700 0.092 0.000 2.880 179 S HA 0.350 4.819 4.470 -0.001 0.000 0.308 179 S C 0.318 174.962 174.600 0.073 0.000 1.195 179 S CA -0.638 57.654 58.200 0.154 0.000 0.866 179 S CB 0.798 64.088 63.200 0.151 0.000 1.254 179 S HN -0.073 nan 8.310 nan 0.000 0.571 180 D N 0.828 121.249 120.400 0.034 0.000 2.178 180 D HA 0.363 5.002 4.640 -0.001 0.000 0.202 180 D C 1.002 177.275 176.300 -0.043 0.000 0.974 180 D CA 2.067 56.030 54.000 -0.063 0.000 0.841 180 D CB -0.433 40.281 40.800 -0.144 0.000 0.953 180 D HN 0.972 nan 8.370 nan 0.000 0.478 181 G N -0.351 108.440 108.800 -0.015 0.000 2.328 181 G HA2 0.253 4.212 3.960 -0.001 0.000 0.299 181 G HA3 0.253 4.212 3.960 -0.001 0.000 0.299 181 G C -0.917 173.968 174.900 -0.026 0.000 1.435 181 G CA -0.649 44.436 45.100 -0.024 0.000 0.865 181 G HN 0.143 nan 8.290 nan 0.000 0.601 182 I N -0.777 119.767 120.570 -0.044 0.000 2.618 182 I HA 0.512 4.681 4.170 -0.001 0.000 0.284 182 I C 1.307 177.374 176.117 -0.084 0.000 1.146 182 I CA 0.049 61.294 61.300 -0.091 0.000 1.425 182 I CB 1.335 39.272 38.000 -0.105 0.000 1.383 182 I HN 0.730 nan 8.210 nan 0.000 0.562 183 A N 6.316 129.060 122.820 -0.128 0.000 2.168 183 A HA 0.233 4.553 4.320 -0.001 0.000 0.215 183 A C 0.503 178.194 177.584 0.178 0.000 1.152 183 A CA 0.804 52.852 52.037 0.019 0.000 0.716 183 A CB -0.573 18.489 19.000 0.104 0.000 0.794 183 A HN 0.936 nan 8.150 nan 0.000 0.465 184 F N -4.483 115.493 119.950 0.042 0.000 2.829 184 F HA 0.440 4.966 4.527 -0.001 0.000 0.319 184 F C -1.044 174.791 175.800 0.058 0.000 1.153 184 F CA -1.570 56.456 58.000 0.043 0.000 0.912 184 F CB 0.215 39.242 39.000 0.045 0.000 1.292 184 F HN -0.090 nan 8.300 nan 0.000 0.447 185 E N 2.892 123.249 120.200 0.261 0.000 2.493 185 E HA 0.179 4.529 4.350 -0.001 0.000 0.255 185 E C -2.327 174.396 176.600 0.205 0.000 0.999 185 E CA -1.206 55.289 56.400 0.159 0.000 0.934 185 E CB 0.124 29.913 29.700 0.148 0.000 0.940 185 E HN 0.276 nan 8.360 nan 0.000 0.473 186 P HA -0.007 nan 4.420 nan 0.000 0.268 186 P C -0.574 176.853 177.300 0.211 0.000 1.208 186 P CA 0.492 63.668 63.100 0.126 0.000 0.777 186 P CB 0.536 32.281 31.700 0.075 0.000 0.875 187 I N 1.866 122.597 120.570 0.268 0.000 2.418 187 I HA 0.286 4.456 4.170 -0.001 0.000 0.287 187 I C -0.721 175.532 176.117 0.227 0.000 1.008 187 I CA -0.882 60.558 61.300 0.233 0.000 1.104 187 I CB 1.924 40.062 38.000 0.230 0.000 1.264 187 I HN -0.051 nan 8.210 nan 0.000 0.438 188 V N 5.538 125.581 119.914 0.216 0.000 2.444 188 V HA 0.718 4.837 4.120 -0.001 0.000 0.294 188 V C -0.093 176.144 176.094 0.239 0.000 1.022 188 V CA -0.504 61.919 62.300 0.206 0.000 0.850 188 V CB 1.592 33.521 31.823 0.177 0.000 0.992 188 V HN 0.803 nan 8.190 nan 0.000 0.426 189 A N 3.825 126.750 122.820 0.175 0.000 2.357 189 A HA 0.857 5.176 4.320 -0.001 0.000 0.295 189 A C -0.086 177.507 177.584 0.015 0.000 1.121 189 A CA -0.403 51.672 52.037 0.063 0.000 0.742 189 A CB 1.426 20.448 19.000 0.038 0.000 1.181 189 A HN 0.955 nan 8.150 nan 0.000 0.454 190 S N 1.722 117.409 115.700 -0.023 0.000 2.648 190 S HA 0.896 5.365 4.470 -0.001 0.000 0.305 190 S C 0.785 175.369 174.600 -0.027 0.000 1.094 190 S CA -0.018 58.184 58.200 0.003 0.000 0.983 190 S CB 1.197 64.417 63.200 0.033 0.000 1.101 190 S HN 2.565 nan 8.310 nan 0.000 0.514 191 G N 2.273 111.070 108.800 -0.004 0.000 2.602 191 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.306 191 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.306 191 G C 0.815 175.702 174.900 -0.022 0.000 1.301 191 G CA 0.621 45.716 45.100 -0.008 0.000 0.974 191 G HN 1.058 nan 8.290 nan 0.000 0.547 192 E N 0.884 121.071 120.200 -0.022 0.000 2.171 192 E HA -0.207 4.142 4.350 -0.001 0.000 0.197 192 E C 1.980 178.551 176.600 -0.049 0.000 0.997 192 E CA 1.800 58.188 56.400 -0.022 0.000 0.810 192 E CB -0.798 28.897 29.700 -0.009 0.000 0.738 192 E HN 0.745 nan 8.360 nan 0.000 0.467 193 N N 1.288 119.918 118.700 -0.117 0.000 2.272 193 N HA -0.084 4.655 4.740 -0.001 0.000 0.185 193 N C 1.687 177.056 175.510 -0.236 0.000 1.014 193 N CA 0.952 53.828 53.050 -0.290 0.000 0.870 193 N CB -0.157 37.979 38.487 -0.585 0.000 0.975 193 N HN 0.287 nan 8.380 nan 0.000 0.433 194 A N 0.633 123.397 122.820 -0.094 0.000 2.248 194 A HA 0.135 4.454 4.320 -0.001 0.000 0.210 194 A C 2.089 179.754 177.584 0.136 0.000 1.174 194 A CA 0.996 53.045 52.037 0.021 0.000 0.750 194 A CB -0.351 18.677 19.000 0.047 0.000 0.780 194 A HN 0.353 nan 8.150 nan 0.000 0.478 195 A N -0.202 122.670 122.820 0.087 0.000 2.067 195 A HA 0.010 4.329 4.320 -0.001 0.000 0.217 195 A C 1.032 178.694 177.584 0.130 0.000 1.156 195 A CA 0.638 52.773 52.037 0.163 0.000 0.683 195 A CB -0.363 18.686 19.000 0.083 0.000 0.808 195 A HN 0.644 nan 8.150 nan 0.000 0.455 196 N N 0.492 119.219 118.700 0.046 0.000 2.485 196 N HA 0.203 4.942 4.740 -0.001 0.000 0.243 196 N C -1.774 173.689 175.510 -0.079 0.000 0.987 196 N CA -1.831 51.224 53.050 0.008 0.000 0.940 196 N CB 1.530 40.077 38.487 0.099 0.000 1.122 196 N HN -0.023 nan 8.380 nan 0.000 0.509 197 P HA -0.161 nan 4.420 nan 0.000 0.217 197 P C -0.049 177.027 177.300 -0.372 0.000 1.148 197 P CA 1.531 64.337 63.100 -0.490 0.000 0.828 197 P CB 0.072 31.349 31.700 -0.705 0.000 0.783 198 H N -2.744 116.291 119.070 -0.059 0.000 2.507 198 H HA 0.161 4.716 4.556 -0.001 0.000 0.294 198 H C 0.489 175.840 175.328 0.037 0.000 1.064 198 H CA -0.501 55.535 56.048 -0.020 0.000 1.138 198 H CB -1.284 28.450 29.762 -0.047 0.000 1.515 198 H HN 0.285 nan 8.280 nan 0.000 0.547 199 H N 1.272 120.365 119.070 0.039 0.000 2.972 199 H HA -0.012 4.543 4.556 -0.001 0.000 0.343 199 H C 0.245 175.610 175.328 0.062 0.000 1.054 199 H CA 0.192 56.271 56.048 0.051 0.000 1.412 199 H CB 0.595 30.385 29.762 0.046 0.000 1.385 199 H HN 0.433 nan 8.280 nan 0.000 0.600 200 E N 5.766 125.592 120.200 -0.622 0.000 2.156 200 E HA 0.276 4.625 4.350 -0.001 0.000 0.279 200 E C -2.548 173.657 176.600 -0.658 0.000 0.965 200 E CA -2.466 53.681 56.400 -0.421 0.000 0.789 200 E CB 0.894 30.464 29.700 -0.217 0.000 1.098 200 E HN 0.528 nan 8.360 nan 0.000 0.397 201 P HA 0.035 nan 4.420 nan 0.000 0.262 201 P C -0.446 176.843 177.300 -0.019 0.000 1.182 201 P CA 0.276 63.368 63.100 -0.013 0.000 0.761 201 P CB 1.051 32.794 31.700 0.072 0.000 0.795 202 G N 2.135 110.984 108.800 0.082 0.000 3.247 202 G HA2 0.200 4.159 3.960 -0.001 0.000 0.199 202 G HA3 0.200 4.159 3.960 -0.001 0.000 0.199 202 G C 0.092 175.039 174.900 0.077 0.000 1.172 202 G CA -0.359 44.779 45.100 0.063 0.000 0.844 202 G HN 0.299 nan 8.290 nan 0.000 0.619 203 E N 0.106 120.346 120.200 0.067 0.000 2.489 203 E HA 0.037 4.386 4.350 -0.001 0.000 0.193 203 E C 1.127 177.761 176.600 0.057 0.000 1.057 203 E CA -0.304 56.127 56.400 0.053 0.000 0.866 203 E CB 0.241 29.964 29.700 0.039 0.000 0.916 203 E HN 0.351 nan 8.360 nan 0.000 0.500 204 R N 2.397 122.943 120.500 0.077 0.000 2.538 204 R HA -0.023 4.316 4.340 -0.001 0.000 0.282 204 R C 0.336 176.668 176.300 0.053 0.000 1.009 204 R CA 0.230 56.368 56.100 0.063 0.000 1.063 204 R CB 0.460 30.802 30.300 0.069 0.000 0.945 204 R HN -0.191 nan 8.270 nan 0.000 0.414 205 K N 5.736 126.159 120.400 0.039 0.000 2.234 205 K HA 0.148 4.467 4.320 -0.001 0.000 0.282 205 K C -0.351 176.269 176.600 0.033 0.000 1.039 205 K CA -0.442 55.865 56.287 0.034 0.000 0.928 205 K CB 0.634 33.148 32.500 0.024 0.000 1.039 205 K HN 0.554 nan 8.250 nan 0.000 0.470 206 I N 5.076 125.669 120.570 0.038 0.000 2.556 206 I HA 0.100 4.269 4.170 -0.001 0.000 0.284 206 I C 0.763 176.898 176.117 0.029 0.000 1.114 206 I CA 0.174 61.498 61.300 0.038 0.000 1.418 206 I CB 0.599 38.629 38.000 0.050 0.000 1.394 206 I HN 0.526 nan 8.210 nan 0.000 0.552 207 R N 4.239 124.754 120.500 0.024 0.000 2.930 207 R HA 0.420 4.759 4.340 -0.001 0.000 0.257 207 R C -0.572 175.737 176.300 0.016 0.000 1.107 207 R CA -1.245 54.866 56.100 0.018 0.000 0.999 207 R CB 1.544 31.852 30.300 0.015 0.000 1.209 207 R HN 0.442 nan 8.270 nan 0.000 0.486 208 K N 0.442 120.849 120.400 0.012 0.000 2.416 208 K HA 0.092 4.411 4.320 -0.001 0.000 0.283 208 K C 0.439 177.043 176.600 0.006 0.000 1.037 208 K CA 1.283 57.575 56.287 0.008 0.000 0.995 208 K CB 0.290 32.793 32.500 0.005 0.000 0.938 208 K HN 0.787 nan 8.250 nan 0.000 0.475 209 G N 3.204 112.007 108.800 0.005 0.000 2.176 209 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.232 209 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.232 209 G C -0.501 174.402 174.900 0.005 0.000 0.986 209 G CA 0.003 45.104 45.100 0.002 0.000 0.643 209 G HN 0.693 nan 8.290 nan 0.000 0.522 210 D N 0.280 120.687 120.400 0.011 0.000 2.304 210 D HA 0.542 5.182 4.640 -0.001 0.000 0.250 210 D C 0.645 176.958 176.300 0.021 0.000 1.107 210 D CA -0.260 53.749 54.000 0.016 0.000 0.885 210 D CB 1.425 42.238 40.800 0.021 0.000 1.192 210 D HN 0.368 nan 8.370 nan 0.000 0.436 211 I N 2.299 122.882 120.570 0.022 0.000 2.612 211 I HA 0.368 4.538 4.170 -0.001 0.000 0.295 211 I C -0.689 175.457 176.117 0.049 0.000 1.011 211 I CA -0.446 60.875 61.300 0.034 0.000 1.326 211 I CB 0.523 38.541 38.000 0.030 0.000 1.427 211 I HN 0.251 nan 8.210 nan 0.000 0.537 212 I N 7.593 128.207 120.570 0.074 0.000 2.571 212 I HA 0.355 4.524 4.170 -0.001 0.000 0.289 212 I C -0.784 175.403 176.117 0.117 0.000 1.115 212 I CA -0.457 60.898 61.300 0.091 0.000 1.045 212 I CB 1.928 39.989 38.000 0.102 0.000 1.238 212 I HN 0.372 nan 8.210 nan 0.000 0.424 213 I N 6.555 127.194 120.570 0.116 0.000 2.331 213 I HA 0.403 4.572 4.170 -0.001 0.000 0.292 213 I C -0.648 175.561 176.117 0.154 0.000 0.998 213 I CA -0.532 60.844 61.300 0.127 0.000 1.267 213 I CB 1.302 39.379 38.000 0.128 0.000 1.386 213 I HN 0.328 nan 8.210 nan 0.000 0.476 214 L N 6.249 127.570 121.223 0.164 0.000 2.343 214 L HA 0.476 4.815 4.340 -0.001 0.000 0.278 214 L C -0.838 176.131 176.870 0.165 0.000 0.996 214 L CA -0.460 54.516 54.840 0.226 0.000 0.831 214 L CB 1.686 43.937 42.059 0.321 0.000 1.232 214 L HN 0.504 nan 8.230 nan 0.000 0.413 215 D N 3.671 124.197 120.400 0.209 0.000 2.593 215 D HA 0.484 5.123 4.640 -0.001 0.000 0.251 215 D C -1.447 175.026 176.300 0.288 0.000 1.140 215 D CA -0.058 54.032 54.000 0.150 0.000 0.855 215 D CB 1.731 42.640 40.800 0.182 0.000 1.267 215 D HN 0.346 nan 8.370 nan 0.000 0.532 216 Y N 0.405 120.788 120.300 0.138 0.000 2.705 216 Y HA 0.779 5.328 4.550 -0.001 0.000 0.332 216 Y C -0.736 175.003 175.900 -0.268 0.000 1.221 216 Y CA -1.288 56.703 58.100 -0.181 0.000 1.059 216 Y CB 1.125 39.505 38.460 -0.133 0.000 1.298 216 Y HN 0.357 nan 8.280 nan 0.000 0.459 217 G N -0.070 108.496 108.800 -0.391 0.000 2.733 217 G HA2 0.752 4.711 3.960 -0.001 0.000 0.297 217 G HA3 0.752 4.711 3.960 -0.001 0.000 0.297 217 G C -2.035 172.813 174.900 -0.087 0.000 1.422 217 G CA -0.527 44.464 45.100 -0.181 0.000 0.942 217 G HN 1.140 nan 8.290 nan 0.000 0.510 218 A N 1.275 124.113 122.820 0.030 0.000 2.356 218 A HA 0.927 5.247 4.320 -0.001 0.000 0.323 218 A C -0.048 177.579 177.584 0.072 0.000 1.119 218 A CA -0.801 51.263 52.037 0.045 0.000 0.790 218 A CB 1.432 20.479 19.000 0.079 0.000 1.273 218 A HN 0.636 nan 8.150 nan 0.000 0.452 219 R N 0.788 121.329 120.500 0.069 0.000 2.589 219 R HA 0.389 4.728 4.340 -0.001 0.000 0.293 219 R C -1.512 174.884 176.300 0.160 0.000 0.963 219 R CA -0.385 55.763 56.100 0.079 0.000 0.905 219 R CB 1.899 32.195 30.300 -0.007 0.000 1.144 219 R HN 0.813 nan 8.270 nan 0.000 0.459 220 W N 4.884 126.176 121.300 -0.012 0.000 2.687 220 W HA 0.168 4.827 4.660 -0.001 0.000 0.328 220 W C -0.690 175.861 176.519 0.053 0.000 1.012 220 W CA -0.667 56.657 57.345 -0.036 0.000 1.262 220 W CB 0.882 30.287 29.460 -0.092 0.000 1.331 220 W HN 0.551 nan 8.180 nan 0.000 0.433 221 K N 3.579 123.610 120.400 -0.616 0.000 3.035 221 K HA -0.224 4.096 4.320 -0.001 0.000 0.262 221 K C 0.816 177.356 176.600 -0.100 0.000 1.024 221 K CA 1.657 57.703 56.287 -0.402 0.000 0.748 221 K CB -1.708 30.559 32.500 -0.388 0.000 1.247 221 K HN 1.193 nan 8.250 nan 0.000 0.482 222 G N -1.596 107.096 108.800 -0.180 0.000 2.284 222 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.230 222 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.230 222 G C 0.016 174.728 174.900 -0.312 0.000 1.021 222 G CA 0.223 45.143 45.100 -0.300 0.000 0.619 222 G HN 0.241 nan 8.290 nan 0.000 0.510 223 Y N 1.095 121.410 120.300 0.026 0.000 2.301 223 Y HA 0.580 5.129 4.550 -0.002 0.000 0.325 223 Y C 1.252 177.202 175.900 0.083 0.000 1.203 223 Y CA -0.581 57.565 58.100 0.076 0.000 1.255 223 Y CB 0.984 39.518 38.460 0.123 0.000 1.232 223 Y HN 0.296 nan 8.280 nan 0.000 0.501 224 C N 1.914 121.309 119.300 0.158 0.000 2.397 224 C HA 0.756 5.215 4.460 -0.001 0.000 0.343 224 C C -0.008 175.064 174.990 0.136 0.000 1.188 224 C CA -0.972 58.123 59.018 0.128 0.000 1.992 224 C CB 0.693 28.490 27.740 0.096 0.000 2.358 224 C HN 0.895 nan 8.230 nan 0.000 0.518 225 S N 0.398 116.166 115.700 0.113 0.000 2.600 225 S HA 0.790 5.259 4.470 -0.001 0.000 0.300 225 S C -1.640 173.017 174.600 0.094 0.000 1.087 225 S CA -0.401 57.843 58.200 0.075 0.000 0.965 225 S CB 1.856 65.087 63.200 0.052 0.000 1.089 225 S HN 0.800 nan 8.310 nan 0.000 0.496 226 D N 0.521 120.955 120.400 0.056 0.000 2.613 226 D HA 0.471 5.110 4.640 -0.001 0.000 0.230 226 D C -1.448 174.821 176.300 -0.052 0.000 1.365 226 D CA -0.295 53.775 54.000 0.116 0.000 0.976 226 D CB 1.087 41.991 40.800 0.174 0.000 1.415 226 D HN 0.761 nan 8.370 nan 0.000 0.589 227 I N 1.982 122.433 120.570 -0.199 0.000 2.689 227 I HA 0.660 4.829 4.170 -0.001 0.000 0.299 227 I C -1.254 174.646 176.117 -0.362 0.000 1.059 227 I CA -0.226 60.883 61.300 -0.318 0.000 1.055 227 I CB 2.244 39.984 38.000 -0.434 0.000 1.243 227 I HN 0.263 nan 8.210 nan 0.000 0.425 228 T N 5.907 120.297 114.554 -0.274 0.000 2.916 228 T HA 0.624 4.973 4.350 -0.001 0.000 0.298 228 T C -0.908 173.652 174.700 -0.233 0.000 1.031 228 T CA -0.750 61.231 62.100 -0.199 0.000 0.993 228 T CB 1.463 70.282 68.868 -0.081 0.000 1.045 228 T HN 0.420 nan 8.240 nan 0.000 0.454 229 R N 1.325 121.712 120.500 -0.189 0.000 2.725 229 R HA 0.653 4.992 4.340 -0.001 0.000 0.277 229 R C -1.081 175.243 176.300 0.040 0.000 0.987 229 R CA -0.737 55.257 56.100 -0.177 0.000 0.901 229 R CB 2.186 32.164 30.300 -0.536 0.000 1.207 229 R HN 0.601 nan 8.270 nan 0.000 0.463 230 T N 3.733 118.361 114.554 0.123 0.000 2.786 230 T HA 0.586 4.935 4.350 -0.001 0.000 0.283 230 T C 0.366 175.219 174.700 0.255 0.000 0.992 230 T CA -0.578 61.637 62.100 0.192 0.000 0.954 230 T CB 0.692 69.670 68.868 0.183 0.000 0.934 230 T HN 0.536 nan 8.240 nan 0.000 0.440 231 I N -0.134 120.549 120.570 0.188 0.000 2.957 231 I HA 1.004 5.173 4.170 -0.001 0.000 0.310 231 I C 0.083 176.239 176.117 0.066 0.000 1.063 231 I CA -1.272 60.105 61.300 0.129 0.000 1.033 231 I CB 2.127 40.210 38.000 0.139 0.000 1.230 231 I HN 0.648 nan 8.210 nan 0.000 0.447 232 G N 3.048 111.856 108.800 0.013 0.000 2.453 232 G HA2 0.657 4.616 3.960 -0.001 0.000 0.323 232 G HA3 0.657 4.616 3.960 -0.001 0.000 0.323 232 G C -1.617 173.282 174.900 -0.002 0.000 1.198 232 G CA -0.618 44.481 45.100 -0.002 0.000 0.959 232 G HN 0.399 nan 8.290 nan 0.000 0.482 233 L N 1.908 123.134 121.223 0.004 0.000 2.280 233 L HA 0.655 4.994 4.340 -0.001 0.000 0.287 233 L C 1.075 177.943 176.870 -0.004 0.000 1.023 233 L CA 1.031 55.874 54.840 0.005 0.000 0.819 233 L CB 0.485 42.553 42.059 0.016 0.000 1.212 233 L HN 1.290 nan 8.230 nan 0.000 0.420 234 G N 3.885 112.680 108.800 -0.009 0.000 2.547 234 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.271 234 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.271 234 G C -0.228 174.661 174.900 -0.018 0.000 1.209 234 G CA -0.472 44.621 45.100 -0.012 0.000 0.959 234 G HN 0.495 nan 8.290 nan 0.000 0.563 235 E N 0.779 120.969 120.200 -0.015 0.000 2.167 235 E HA 0.514 4.863 4.350 -0.001 0.000 0.284 235 E C 0.638 177.228 176.600 -0.016 0.000 1.016 235 E CA -0.301 56.087 56.400 -0.019 0.000 0.817 235 E CB 0.997 30.688 29.700 -0.016 0.000 1.080 235 E HN 0.476 nan 8.360 nan 0.000 0.397 236 L N 1.800 123.009 121.223 -0.023 0.000 2.418 236 L HA 0.132 4.471 4.340 -0.001 0.000 0.265 236 L C 1.024 177.886 176.870 -0.013 0.000 1.143 236 L CA -0.575 54.254 54.840 -0.018 0.000 0.809 236 L CB 0.440 42.483 42.059 -0.026 0.000 1.124 236 L HN 0.402 nan 8.230 nan 0.000 0.456 237 D N 2.138 122.534 120.400 -0.007 0.000 2.525 237 D HA -0.127 4.512 4.640 -0.001 0.000 0.235 237 D C 1.121 177.420 176.300 -0.003 0.000 1.137 237 D CA 0.071 54.069 54.000 -0.003 0.000 0.868 237 D CB 1.066 41.865 40.800 -0.002 0.000 1.180 237 D HN 0.667 nan 8.370 nan 0.000 0.465 238 E N 5.335 125.536 120.200 0.002 0.000 2.160 238 E HA -0.261 4.089 4.350 -0.001 0.000 0.195 238 E C 1.335 177.944 176.600 0.015 0.000 0.991 238 E CA 1.038 57.442 56.400 0.006 0.000 0.810 238 E CB -0.176 29.529 29.700 0.010 0.000 0.742 238 E HN 0.549 nan 8.360 nan 0.000 0.466 239 R N -0.006 120.505 120.500 0.019 0.000 2.148 239 R HA 0.057 4.396 4.340 -0.001 0.000 0.227 239 R C 2.629 178.934 176.300 0.008 0.000 1.103 239 R CA 1.199 57.320 56.100 0.034 0.000 0.983 239 R CB -0.162 30.160 30.300 0.037 0.000 0.874 239 R HN 0.242 nan 8.270 nan 0.000 0.451 240 L N -0.433 120.785 121.223 -0.009 0.000 2.209 240 L HA -0.060 4.279 4.340 -0.001 0.000 0.207 240 L C 2.153 179.022 176.870 -0.002 0.000 1.094 240 L CA 0.417 55.241 54.840 -0.026 0.000 0.790 240 L CB -0.126 41.923 42.059 -0.016 0.000 0.932 240 L HN -0.012 nan 8.230 nan 0.000 0.447 241 V N 0.219 120.133 119.914 0.000 0.000 2.343 241 V HA -0.299 3.821 4.120 -0.001 0.000 0.247 241 V C 2.456 178.566 176.094 0.027 0.000 1.051 241 V CA 1.763 64.063 62.300 -0.001 0.000 1.036 241 V CB -0.516 31.294 31.823 -0.022 0.000 0.654 241 V HN 0.415 nan 8.190 nan 0.000 0.451 242 K N -0.083 120.329 120.400 0.019 0.000 1.985 242 K HA -0.118 4.201 4.320 -0.001 0.000 0.210 242 K C 2.093 178.678 176.600 -0.024 0.000 1.047 242 K CA 1.811 58.115 56.287 0.028 0.000 0.932 242 K CB -0.424 32.117 32.500 0.067 0.000 0.716 242 K HN 0.316 nan 8.250 nan 0.000 0.439 243 I N 0.450 120.944 120.570 -0.127 0.000 2.181 243 I HA -0.372 3.797 4.170 -0.001 0.000 0.247 243 I C 2.421 178.411 176.117 -0.211 0.000 1.081 243 I CA 1.524 62.617 61.300 -0.345 0.000 1.340 243 I CB -0.360 37.400 38.000 -0.401 0.000 1.036 243 I HN 0.219 nan 8.210 nan 0.000 0.417 244 Y N 1.877 122.064 120.300 -0.189 0.000 2.145 244 Y HA -0.292 4.257 4.550 -0.001 0.000 0.286 244 Y C 2.448 178.274 175.900 -0.123 0.000 1.145 244 Y CA 1.862 59.873 58.100 -0.149 0.000 1.148 244 Y CB -0.168 38.232 38.460 -0.100 0.000 0.981 244 Y HN 0.091 nan 8.280 nan 0.000 0.507 245 E N -0.410 119.910 120.200 0.200 0.000 2.153 245 E HA -0.138 4.211 4.350 -0.001 0.000 0.194 245 E C 2.354 178.948 176.600 -0.010 0.000 0.988 245 E CA 1.286 57.761 56.400 0.125 0.000 0.811 245 E CB -0.582 29.172 29.700 0.090 0.000 0.746 245 E HN 0.391 nan 8.360 nan 0.000 0.466 246 V N -0.101 119.774 119.914 -0.065 0.000 2.270 246 V HA -0.230 3.890 4.120 -0.001 0.000 0.245 246 V C 2.343 178.341 176.094 -0.161 0.000 1.043 246 V CA 1.506 63.752 62.300 -0.089 0.000 1.014 246 V CB -0.686 31.070 31.823 -0.111 0.000 0.645 246 V HN 0.103 nan 8.190 nan 0.000 0.447 247 V N -0.000 119.749 119.914 -0.274 0.000 2.324 247 V HA -0.345 3.774 4.120 -0.001 0.000 0.250 247 V C 2.459 178.374 176.094 -0.298 0.000 1.060 247 V CA 2.454 64.545 62.300 -0.348 0.000 1.042 247 V CB -0.759 30.777 31.823 -0.478 0.000 0.650 247 V HN 0.551 nan 8.190 nan 0.000 0.450 248 K N -0.287 119.935 120.400 -0.297 0.000 2.057 248 K HA -0.233 4.086 4.320 -0.001 0.000 0.207 248 K C 1.868 178.409 176.600 -0.098 0.000 1.049 248 K CA 1.919 58.088 56.287 -0.197 0.000 0.931 248 K CB -0.201 32.251 32.500 -0.080 0.000 0.714 248 K HN 0.437 nan 8.250 nan 0.000 0.440 249 D N 0.121 120.478 120.400 -0.071 0.000 2.144 249 D HA -0.110 4.529 4.640 -0.001 0.000 0.199 249 D C 1.695 177.979 176.300 -0.026 0.000 0.984 249 D CA 1.249 55.233 54.000 -0.028 0.000 0.834 249 D CB -0.147 40.646 40.800 -0.010 0.000 0.955 249 D HN 0.325 nan 8.370 nan 0.000 0.465 250 A N 0.511 123.293 122.820 -0.063 0.000 1.877 250 A HA -0.216 4.103 4.320 -0.001 0.000 0.216 250 A C 2.110 179.681 177.584 -0.022 0.000 1.186 250 A CA 1.468 53.476 52.037 -0.048 0.000 0.620 250 A CB -0.574 18.354 19.000 -0.121 0.000 0.822 250 A HN 0.170 nan 8.150 nan 0.000 0.443 251 Q N -0.752 119.013 119.800 -0.058 0.000 2.046 251 Q HA -0.234 4.105 4.340 -0.001 0.000 0.200 251 Q C 2.081 178.116 176.000 0.058 0.000 0.975 251 Q CA 1.997 57.790 55.803 -0.016 0.000 0.836 251 Q CB -0.149 28.542 28.738 -0.079 0.000 0.896 251 Q HN 0.681 nan 8.270 nan 0.000 0.428 252 E N 0.062 120.285 120.200 0.039 0.000 2.110 252 E HA -0.128 4.221 4.350 -0.001 0.000 0.193 252 E C 1.900 178.590 176.600 0.151 0.000 0.988 252 E CA 1.507 57.970 56.400 0.105 0.000 0.804 252 E CB -0.368 29.366 29.700 0.058 0.000 0.745 252 E HN 0.200 nan 8.360 nan 0.000 0.458 253 S N -0.845 114.908 115.700 0.089 0.000 2.355 253 S HA -0.088 4.381 4.470 -0.001 0.000 0.222 253 S C 2.037 176.689 174.600 0.086 0.000 1.031 253 S CA 1.338 59.583 58.200 0.076 0.000 0.993 253 S CB -0.557 62.673 63.200 0.050 0.000 0.859 253 S HN 0.454 nan 8.310 nan 0.000 0.453 254 A N 0.587 123.469 122.820 0.104 0.000 1.933 254 A HA -0.022 4.297 4.320 -0.001 0.000 0.218 254 A C 1.965 179.631 177.584 0.137 0.000 1.175 254 A CA 1.659 53.764 52.037 0.113 0.000 0.628 254 A CB -1.027 18.053 19.000 0.133 0.000 0.814 254 A HN 0.674 nan 8.150 nan 0.000 0.444 255 F N 0.889 120.869 119.950 0.049 0.000 2.075 255 F HA -0.147 4.379 4.527 -0.001 0.000 0.297 255 F C 1.973 177.799 175.800 0.044 0.000 1.113 255 F CA 2.081 60.112 58.000 0.051 0.000 1.218 255 F CB -0.118 38.892 39.000 0.016 0.000 0.984 255 F HN 0.009 nan 8.300 nan 0.000 0.472 256 K N 0.881 121.204 120.400 -0.128 0.000 2.211 256 K HA -0.081 4.239 4.320 -0.001 0.000 0.204 256 K C 2.181 178.670 176.600 -0.186 0.000 1.047 256 K CA 1.109 57.273 56.287 -0.205 0.000 0.935 256 K CB -1.343 31.148 32.500 -0.015 0.000 0.728 256 K HN 0.413 nan 8.250 nan 0.000 0.452 257 A N 0.893 123.648 122.820 -0.108 0.000 2.066 257 A HA -0.019 4.300 4.320 -0.001 0.000 0.218 257 A C 0.887 178.420 177.584 -0.085 0.000 1.157 257 A CA 0.171 52.167 52.037 -0.068 0.000 0.670 257 A CB -0.157 18.831 19.000 -0.019 0.000 0.804 257 A HN 0.024 nan 8.150 nan 0.000 0.453 258 V N 1.843 121.680 119.914 -0.127 0.000 2.479 258 V HA 0.063 4.182 4.120 -0.001 0.000 0.284 258 V C 0.603 176.649 176.094 -0.081 0.000 0.981 258 V CA 0.797 63.059 62.300 -0.064 0.000 1.139 258 V CB -0.974 30.821 31.823 -0.047 0.000 0.947 258 V HN 0.481 nan 8.190 nan 0.000 0.468 259 R N 3.102 123.585 120.500 -0.028 0.000 2.698 259 R HA 0.343 4.682 4.340 -0.001 0.000 0.275 259 R C -0.396 175.905 176.300 0.001 0.000 1.001 259 R CA -0.859 55.226 56.100 -0.026 0.000 0.896 259 R CB 2.298 32.578 30.300 -0.034 0.000 1.218 259 R HN 0.807 nan 8.270 nan 0.000 0.462 260 E N 0.193 120.396 120.200 0.005 0.000 2.392 260 E HA 0.180 4.529 4.350 -0.001 0.000 0.264 260 E C 0.590 177.194 176.600 0.006 0.000 1.024 260 E CA 1.513 57.922 56.400 0.015 0.000 0.903 260 E CB 0.515 30.224 29.700 0.015 0.000 0.963 260 E HN 0.781 nan 8.360 nan 0.000 0.432 261 G N 3.964 112.768 108.800 0.008 0.000 2.279 261 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.223 261 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.223 261 G C 0.273 175.170 174.900 -0.004 0.000 1.015 261 G CA 0.082 45.183 45.100 0.002 0.000 0.621 261 G HN 0.630 nan 8.290 nan 0.000 0.506 262 I N 1.466 122.030 120.570 -0.009 0.000 2.532 262 I HA 0.569 4.738 4.170 -0.001 0.000 0.292 262 I C 0.572 176.673 176.117 -0.027 0.000 1.014 262 I CA -0.830 60.460 61.300 -0.017 0.000 1.340 262 I CB 0.760 38.747 38.000 -0.021 0.000 1.422 262 I HN 0.055 nan 8.210 nan 0.000 0.528 263 K N 4.688 125.072 120.400 -0.028 0.000 2.319 263 K HA 0.207 4.526 4.320 -0.001 0.000 0.265 263 K C 0.940 177.503 176.600 -0.062 0.000 1.000 263 K CA 0.432 56.697 56.287 -0.036 0.000 0.943 263 K CB 1.264 33.749 32.500 -0.024 0.000 0.950 263 K HN 0.811 nan 8.250 nan 0.000 0.485 264 A N 3.633 126.403 122.820 -0.083 0.000 1.902 264 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 264 A C 1.788 179.321 177.584 -0.086 0.000 1.181 264 A CA 1.922 53.878 52.037 -0.135 0.000 0.623 264 A CB -0.489 18.428 19.000 -0.138 0.000 0.818 264 A HN 0.898 nan 8.150 nan 0.000 0.443 265 K N -0.673 119.699 120.400 -0.046 0.000 2.281 265 K HA -0.171 4.148 4.320 -0.001 0.000 0.203 265 K C 0.786 177.372 176.600 -0.023 0.000 1.046 265 K CA 1.664 57.934 56.287 -0.028 0.000 0.938 265 K CB -0.334 32.154 32.500 -0.019 0.000 0.737 265 K HN 0.365 nan 8.250 nan 0.000 0.458 266 D N 0.924 121.307 120.400 -0.028 0.000 2.277 266 D HA -0.050 4.590 4.640 -0.001 0.000 0.208 266 D C 1.905 178.198 176.300 -0.011 0.000 0.962 266 D CA 0.775 54.764 54.000 -0.017 0.000 0.865 266 D CB 0.291 41.080 40.800 -0.018 0.000 0.939 266 D HN 0.104 nan 8.370 nan 0.000 0.510 267 V N 1.047 120.944 119.914 -0.028 0.000 2.488 267 V HA -0.185 3.935 4.120 -0.001 0.000 0.246 267 V C 2.096 178.208 176.094 0.030 0.000 1.046 267 V CA 1.530 63.824 62.300 -0.010 0.000 1.053 267 V CB -0.245 31.544 31.823 -0.057 0.000 0.679 267 V HN 0.063 nan 8.190 nan 0.000 0.458 268 D N 0.456 120.868 120.400 0.020 0.000 2.084 268 D HA -0.197 4.442 4.640 -0.001 0.000 0.196 268 D C 2.350 178.690 176.300 0.068 0.000 0.985 268 D CA 1.609 55.644 54.000 0.059 0.000 0.826 268 D CB -0.136 40.678 40.800 0.022 0.000 0.978 268 D HN 0.422 nan 8.370 nan 0.000 0.456 269 S N -0.554 115.164 115.700 0.031 0.000 2.419 269 S HA -0.234 4.235 4.470 -0.001 0.000 0.235 269 S C 2.066 176.698 174.600 0.053 0.000 1.019 269 S CA 1.135 59.353 58.200 0.031 0.000 0.982 269 S CB -0.390 62.817 63.200 0.011 0.000 0.789 269 S HN 0.173 nan 8.310 nan 0.000 0.490 270 R N 1.719 122.251 120.500 0.054 0.000 2.092 270 R HA 0.215 4.554 4.340 -0.001 0.000 0.231 270 R C 2.264 178.612 176.300 0.079 0.000 1.119 270 R CA 1.637 57.770 56.100 0.055 0.000 0.970 270 R CB -1.210 29.116 30.300 0.043 0.000 0.864 270 R HN 0.497 nan 8.270 nan 0.000 0.440 271 A N -0.119 122.771 122.820 0.117 0.000 1.903 271 A HA 0.014 4.333 4.320 -0.001 0.000 0.213 271 A C 2.200 179.901 177.584 0.196 0.000 1.185 271 A CA 1.068 53.187 52.037 0.138 0.000 0.628 271 A CB -0.433 18.673 19.000 0.176 0.000 0.830 271 A HN 0.332 nan 8.150 nan 0.000 0.446 272 R N 0.624 121.278 120.500 0.257 0.000 2.127 272 R HA -0.199 4.140 4.340 -0.001 0.000 0.238 272 R C 2.095 178.486 176.300 0.152 0.000 1.134 272 R CA 1.946 58.200 56.100 0.256 0.000 0.975 272 R CB -0.251 30.110 30.300 0.102 0.000 0.865 272 R HN 0.833 nan 8.270 nan 0.000 0.447 273 E N -0.724 119.536 120.200 0.099 0.000 2.047 273 E HA -0.139 4.210 4.350 -0.001 0.000 0.191 273 E C 1.895 178.538 176.600 0.071 0.000 0.987 273 E CA 1.372 57.813 56.400 0.068 0.000 0.799 273 E CB -0.423 29.305 29.700 0.047 0.000 0.752 273 E HN 0.106 nan 8.360 nan 0.000 0.449 274 V N 1.910 121.866 119.914 0.069 0.000 2.380 274 V HA -0.268 3.851 4.120 -0.001 0.000 0.251 274 V C 2.379 178.515 176.094 0.070 0.000 1.063 274 V CA 1.780 64.113 62.300 0.056 0.000 1.055 274 V CB -0.472 31.373 31.823 0.036 0.000 0.657 274 V HN 0.310 nan 8.190 nan 0.000 0.455 275 I N -0.756 119.868 120.570 0.091 0.000 2.617 275 I HA -0.120 4.049 4.170 -0.001 0.000 0.256 275 I C 2.403 178.616 176.117 0.160 0.000 1.167 275 I CA 0.953 62.326 61.300 0.122 0.000 1.469 275 I CB -0.209 37.864 38.000 0.122 0.000 1.098 275 I HN 0.241 nan 8.210 nan 0.000 0.436 276 S N 0.729 116.501 115.700 0.120 0.000 2.371 276 S HA -0.102 4.367 4.470 -0.001 0.000 0.224 276 S C 1.916 176.549 174.600 0.056 0.000 1.029 276 S CA 1.013 59.261 58.200 0.080 0.000 0.978 276 S CB -0.071 63.161 63.200 0.053 0.000 0.833 276 S HN 0.327 nan 8.310 nan 0.000 0.466 277 K N 1.394 121.828 120.400 0.057 0.000 2.211 277 K HA -0.004 4.315 4.320 -0.001 0.000 0.204 277 K C 1.904 178.534 176.600 0.049 0.000 1.047 277 K CA 1.144 57.456 56.287 0.042 0.000 0.935 277 K CB -0.180 32.344 32.500 0.041 0.000 0.728 277 K HN 0.331 nan 8.250 nan 0.000 0.452 278 A N -0.192 122.685 122.820 0.094 0.000 2.178 278 A HA 0.205 4.524 4.320 -0.001 0.000 0.211 278 A C 1.481 179.087 177.584 0.036 0.000 1.157 278 A CA 0.893 53.011 52.037 0.135 0.000 0.780 278 A CB -0.043 19.115 19.000 0.264 0.000 0.828 278 A HN 0.392 nan 8.150 nan 0.000 0.476 279 G N -2.355 106.438 108.800 -0.011 0.000 2.176 279 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.232 279 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.232 279 G C 0.301 175.058 174.900 -0.239 0.000 0.986 279 G CA 0.384 45.380 45.100 -0.174 0.000 0.643 279 G HN 0.519 nan 8.290 nan 0.000 0.522 280 Y N 1.390 121.729 120.300 0.065 0.000 2.583 280 Y HA 0.409 4.959 4.550 -0.001 0.000 0.294 280 Y C 2.374 178.303 175.900 0.049 0.000 1.170 280 Y CA 0.281 58.456 58.100 0.125 0.000 1.265 280 Y CB 0.138 38.714 38.460 0.194 0.000 1.119 280 Y HN 0.214 nan 8.280 nan 0.000 0.522 281 G N 1.100 109.957 108.800 0.096 0.000 2.469 281 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.219 281 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.219 281 G C 1.543 176.443 174.900 -0.001 0.000 1.150 281 G CA 1.298 46.439 45.100 0.069 0.000 0.763 281 G HN 0.633 nan 8.290 nan 0.000 0.561 282 E N -0.648 119.439 120.200 -0.188 0.000 2.409 282 E HA -0.093 4.257 4.350 -0.001 0.000 0.198 282 E C 1.248 177.725 176.600 -0.206 0.000 1.024 282 E CA 0.590 56.826 56.400 -0.273 0.000 0.861 282 E CB -0.290 29.145 29.700 -0.442 0.000 0.788 282 E HN 0.571 nan 8.360 nan 0.000 0.521 283 Y N -0.074 120.332 120.300 0.178 0.000 2.457 283 Y HA 0.236 4.785 4.550 -0.001 0.000 0.263 283 Y C 0.296 176.356 175.900 0.267 0.000 1.164 283 Y CA -0.685 57.538 58.100 0.204 0.000 1.274 283 Y CB 0.084 38.650 38.460 0.177 0.000 1.097 283 Y HN 0.066 nan 8.280 nan 0.000 0.523 284 F N 1.638 121.668 119.950 0.133 0.000 2.395 284 F HA 0.310 4.836 4.527 -0.001 0.000 0.347 284 F C 0.370 176.163 175.800 -0.012 0.000 1.157 284 F CA -0.352 57.656 58.000 0.012 0.000 1.272 284 F CB -0.049 38.927 39.000 -0.040 0.000 1.607 284 F HN -0.059 nan 8.300 nan 0.000 0.571 285 I N 3.615 124.361 120.570 0.294 0.000 3.686 285 I HA -0.066 4.103 4.170 -0.001 0.000 0.308 285 I C -0.154 176.031 176.117 0.113 0.000 1.254 285 I CA 0.211 61.595 61.300 0.140 0.000 1.175 285 I CB -1.036 37.087 38.000 0.205 0.000 1.009 285 I HN 0.562 nan 8.210 nan 0.000 0.459 286 H N -1.970 117.192 119.070 0.153 0.000 2.942 286 H HA 0.567 5.123 4.556 -0.001 0.000 0.316 286 H C -0.241 175.092 175.328 0.008 0.000 1.323 286 H CA -1.302 54.812 56.048 0.110 0.000 1.144 286 H CB 0.575 30.467 29.762 0.218 0.000 1.866 286 H HN -0.169 nan 8.280 nan 0.000 0.545 287 R N -0.540 120.163 120.500 0.338 0.000 2.801 287 R HA 0.170 4.509 4.340 -0.001 0.000 0.273 287 R C 0.253 176.844 176.300 0.485 0.000 1.080 287 R CA 0.420 56.664 56.100 0.241 0.000 1.197 287 R CB 0.212 30.648 30.300 0.227 0.000 1.109 287 R HN 0.767 nan 8.270 nan 0.000 0.535 288 T N -0.468 114.302 114.554 0.360 0.000 2.985 288 T HA 0.079 4.428 4.350 -0.001 0.000 0.266 288 T C 0.748 175.631 174.700 0.304 0.000 1.076 288 T CA 1.122 63.489 62.100 0.446 0.000 1.135 288 T CB 0.211 69.273 68.868 0.324 0.000 0.890 288 T HN 0.801 nan 8.240 nan 0.000 0.480 289 G N 0.058 108.998 108.800 0.233 0.000 2.495 289 G HA2 0.561 4.520 3.960 -0.001 0.000 0.294 289 G HA3 0.561 4.520 3.960 -0.001 0.000 0.294 289 G C -2.011 172.973 174.900 0.141 0.000 1.397 289 G CA -0.953 44.218 45.100 0.117 0.000 0.790 289 G HN 0.512 nan 8.290 nan 0.000 0.486 290 H N -2.468 116.693 119.070 0.152 0.000 3.017 290 H HA 0.762 5.317 4.556 -0.001 0.000 0.346 290 H C 0.270 175.588 175.328 -0.016 0.000 1.286 290 H CA -0.527 55.543 56.048 0.036 0.000 1.120 290 H CB 1.019 30.902 29.762 0.202 0.000 1.860 290 H HN 0.979 nan 8.280 nan 0.000 0.542 291 G N 0.205 108.953 108.800 -0.087 0.000 2.572 291 G HA2 0.505 4.464 3.960 -0.001 0.000 0.261 291 G HA3 0.505 4.464 3.960 -0.001 0.000 0.261 291 G C -1.051 173.897 174.900 0.080 0.000 1.197 291 G CA -0.337 44.770 45.100 0.012 0.000 0.870 291 G HN 0.715 nan 8.290 nan 0.000 0.548 292 L N -1.246 120.012 121.223 0.057 0.000 2.469 292 L HA 0.999 5.338 4.340 -0.001 0.000 0.256 292 L C 0.409 177.327 176.870 0.080 0.000 1.006 292 L CA -0.856 54.024 54.840 0.067 0.000 0.832 292 L CB 0.919 43.018 42.059 0.067 0.000 1.421 292 L HN 1.116 nan 8.230 nan 0.000 0.410 293 G N -0.252 108.603 108.800 0.090 0.000 3.091 293 G HA2 0.161 4.120 3.960 -0.001 0.000 0.137 293 G HA3 0.161 4.120 3.960 -0.001 0.000 0.137 293 G C 0.185 175.066 174.900 -0.032 0.000 1.180 293 G CA 0.030 45.237 45.100 0.180 0.000 1.466 293 G HN 0.546 nan 8.290 nan 0.000 0.704 294 L N 1.235 122.325 121.223 -0.222 0.000 2.313 294 L HA 0.304 4.643 4.340 -0.001 0.000 0.214 294 L C 0.260 177.029 176.870 -0.169 0.000 1.119 294 L CA 0.769 55.393 54.840 -0.359 0.000 0.809 294 L CB -0.034 41.837 42.059 -0.313 0.000 0.933 294 L HN 0.206 nan 8.230 nan 0.000 0.449 295 D N -1.810 118.539 120.400 -0.086 0.000 2.374 295 D HA 0.211 4.850 4.640 -0.001 0.000 0.239 295 D C 0.842 177.137 176.300 -0.008 0.000 0.991 295 D CA -0.368 53.611 54.000 -0.034 0.000 0.960 295 D CB 2.860 43.651 40.800 -0.015 0.000 1.284 295 D HN -0.325 nan 8.370 nan 0.000 0.512 296 V N 0.123 120.031 119.914 -0.011 0.000 2.488 296 V HA -0.118 4.001 4.120 -0.001 0.000 0.246 296 V C 0.280 176.183 176.094 -0.317 0.000 1.046 296 V CA 1.285 63.517 62.300 -0.114 0.000 1.053 296 V CB -0.508 31.209 31.823 -0.176 0.000 0.679 296 V HN 0.423 nan 8.190 nan 0.000 0.458 297 H N 0.696 119.723 119.070 -0.071 0.000 2.638 297 H HA 0.627 5.182 4.556 -0.001 0.000 0.317 297 H C -0.152 175.191 175.328 0.025 0.000 1.006 297 H CA -0.468 55.537 56.048 -0.071 0.000 1.222 297 H CB 0.738 30.439 29.762 -0.103 0.000 1.419 297 H HN 0.586 nan 8.280 nan 0.000 0.489 298 E N 1.374 121.598 120.200 0.041 0.000 2.454 298 E HA 0.320 4.669 4.350 -0.001 0.000 0.279 298 E C -0.911 175.470 176.600 -0.364 0.000 1.029 298 E CA -1.254 55.114 56.400 -0.053 0.000 0.831 298 E CB 1.310 30.993 29.700 -0.029 0.000 1.405 298 E HN 0.227 nan 8.360 nan 0.000 0.463 299 E N 1.553 121.613 120.200 -0.232 0.000 2.415 299 E HA 0.165 4.514 4.350 -0.001 0.000 0.262 299 E C -1.972 174.530 176.600 -0.163 0.000 1.038 299 E CA -1.229 55.021 56.400 -0.250 0.000 0.921 299 E CB 0.532 30.211 29.700 -0.036 0.000 0.950 299 E HN 0.325 nan 8.360 nan 0.000 0.438 300 P HA 0.247 nan 4.420 nan 0.000 0.285 300 P C -1.110 175.993 177.300 -0.329 0.000 1.269 300 P CA -0.516 62.478 63.100 -0.177 0.000 0.844 300 P CB 0.627 32.270 31.700 -0.094 0.000 1.094 301 Y N 0.477 120.786 120.300 0.015 0.000 2.323 301 Y HA 0.280 4.829 4.550 -0.002 0.000 0.331 301 Y C 0.906 176.783 175.900 -0.039 0.000 1.092 301 Y CA -0.550 57.571 58.100 0.035 0.000 1.150 301 Y CB 1.039 39.531 38.460 0.054 0.000 1.200 301 Y HN 0.086 nan 8.280 nan 0.000 0.472 302 I N 4.018 124.642 120.570 0.090 0.000 2.417 302 I HA 0.389 4.558 4.170 -0.001 0.000 0.283 302 I C 0.487 176.648 176.117 0.073 0.000 1.121 302 I CA -0.112 61.181 61.300 -0.012 0.000 1.211 302 I CB -0.559 37.383 38.000 -0.098 0.000 1.492 302 I HN 0.706 nan 8.210 nan 0.000 0.522 303 G N 5.272 114.109 108.800 0.062 0.000 2.866 303 G HA2 0.574 4.533 3.960 -0.001 0.000 0.289 303 G HA3 0.574 4.533 3.960 -0.001 0.000 0.289 303 G C -2.256 172.642 174.900 -0.003 0.000 1.396 303 G CA -0.717 44.405 45.100 0.037 0.000 0.848 303 G HN 0.133 nan 8.290 nan 0.000 0.515 304 P HA -0.067 nan 4.420 nan 0.000 0.223 304 P C 0.339 177.625 177.300 -0.024 0.000 1.144 304 P CA 1.467 64.543 63.100 -0.039 0.000 0.783 304 P CB 0.217 31.879 31.700 -0.063 0.000 0.771 305 D N -1.351 119.040 120.400 -0.015 0.000 2.398 305 D HA 0.101 4.741 4.640 -0.001 0.000 0.210 305 D C 1.060 177.366 176.300 0.009 0.000 1.094 305 D CA -0.341 53.654 54.000 -0.009 0.000 0.839 305 D CB -0.913 39.875 40.800 -0.019 0.000 0.963 305 D HN -0.043 nan 8.370 nan 0.000 0.506 306 G N 0.871 109.681 108.800 0.017 0.000 2.335 306 G HA2 0.090 4.049 3.960 -0.001 0.000 0.268 306 G HA3 0.090 4.049 3.960 -0.001 0.000 0.268 306 G C 0.558 175.462 174.900 0.006 0.000 1.228 306 G CA -0.266 44.850 45.100 0.028 0.000 0.968 306 G HN -0.058 nan 8.290 nan 0.000 0.459 307 E N 1.765 121.975 120.200 0.016 0.000 2.476 307 E HA 0.017 4.366 4.350 -0.001 0.000 0.199 307 E C 1.145 177.748 176.600 0.005 0.000 1.021 307 E CA -0.091 56.314 56.400 0.008 0.000 0.907 307 E CB 0.746 30.455 29.700 0.015 0.000 0.974 307 E HN 0.324 nan 8.360 nan 0.000 0.489 308 V N 2.539 122.455 119.914 0.004 0.000 2.585 308 V HA 0.005 4.125 4.120 -0.001 0.000 0.296 308 V C 0.748 176.830 176.094 -0.019 0.000 1.035 308 V CA 0.166 62.465 62.300 -0.002 0.000 1.084 308 V CB 0.511 32.331 31.823 -0.006 0.000 0.953 308 V HN 0.056 nan 8.190 nan 0.000 0.483 309 I N 6.007 126.574 120.570 -0.005 0.000 2.352 309 I HA 0.224 4.393 4.170 -0.001 0.000 0.290 309 I C 0.271 176.387 176.117 -0.001 0.000 1.036 309 I CA -0.193 61.103 61.300 -0.006 0.000 1.336 309 I CB 0.693 38.696 38.000 0.004 0.000 1.407 309 I HN 0.418 nan 8.210 nan 0.000 0.497 310 L N 7.650 128.867 121.223 -0.010 0.000 2.483 310 L HA 0.175 4.514 4.340 -0.001 0.000 0.276 310 L C 0.217 177.112 176.870 0.041 0.000 1.213 310 L CA 0.441 55.294 54.840 0.021 0.000 0.843 310 L CB -0.057 42.019 42.059 0.029 0.000 1.107 310 L HN 0.625 nan 8.230 nan 0.000 0.487 311 K N 1.566 122.005 120.400 0.064 0.000 2.533 311 K HA 0.353 4.672 4.320 -0.001 0.000 0.272 311 K C -1.118 175.520 176.600 0.063 0.000 0.985 311 K CA -1.197 55.121 56.287 0.053 0.000 0.876 311 K CB 1.421 33.948 32.500 0.045 0.000 1.452 311 K HN 0.394 nan 8.250 nan 0.000 0.439 312 N N 0.424 119.151 118.700 0.045 0.000 2.407 312 N HA 0.050 4.790 4.740 -0.001 0.000 0.250 312 N C 1.035 176.570 175.510 0.043 0.000 1.236 312 N CA 1.828 54.901 53.050 0.038 0.000 0.879 312 N CB 0.802 39.304 38.487 0.025 0.000 1.088 312 N HN 0.919 nan 8.380 nan 0.000 0.450 313 G N 0.789 109.610 108.800 0.035 0.000 2.234 313 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.235 313 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.235 313 G C 0.251 175.179 174.900 0.047 0.000 0.997 313 G CA -0.157 44.963 45.100 0.034 0.000 0.623 313 G HN 0.496 nan 8.290 nan 0.000 0.514 314 M N 2.038 121.684 119.600 0.077 0.000 2.243 314 M HA 0.470 4.950 4.480 -0.001 0.000 0.341 314 M C 0.654 176.994 176.300 0.067 0.000 1.130 314 M CA 0.995 56.369 55.300 0.123 0.000 1.162 314 M CB 0.945 33.675 32.600 0.217 0.000 1.497 314 M HN 0.436 nan 8.290 nan 0.000 0.456 315 T N 0.986 115.578 114.554 0.063 0.000 2.879 315 T HA 0.787 5.136 4.350 -0.001 0.000 0.290 315 T C -0.856 173.828 174.700 -0.027 0.000 0.993 315 T CA -0.795 61.242 62.100 -0.105 0.000 0.975 315 T CB 0.950 69.787 68.868 -0.050 0.000 0.981 315 T HN 0.579 nan 8.240 nan 0.000 0.439 316 F N -1.143 118.776 119.950 -0.052 0.000 2.745 316 F HA 0.838 5.364 4.527 -0.002 0.000 0.316 316 F C -0.355 175.357 175.800 -0.146 0.000 1.155 316 F CA -1.233 56.697 58.000 -0.117 0.000 0.937 316 F CB 0.761 39.697 39.000 -0.106 0.000 1.361 316 F HN 0.704 nan 8.300 nan 0.000 0.472 317 T N -0.620 113.926 114.554 -0.014 0.000 2.943 317 T HA 0.797 5.146 4.350 -0.001 0.000 0.284 317 T C -0.735 174.034 174.700 0.115 0.000 1.015 317 T CA -0.600 61.444 62.100 -0.093 0.000 1.042 317 T CB 1.631 70.300 68.868 -0.333 0.000 1.055 317 T HN 0.708 nan 8.240 nan 0.000 0.500 318 I N 2.202 122.821 120.570 0.081 0.000 2.476 318 I HA 0.307 4.476 4.170 -0.001 0.000 0.281 318 I C -0.290 175.859 176.117 0.054 0.000 1.040 318 I CA -0.525 60.858 61.300 0.138 0.000 1.094 318 I CB 1.337 39.455 38.000 0.196 0.000 1.219 318 I HN 0.939 nan 8.210 nan 0.000 0.450 319 E N 7.124 127.376 120.200 0.088 0.000 3.544 319 E HA 0.317 4.666 4.350 -0.001 0.000 0.264 319 E C -2.944 173.748 176.600 0.154 0.000 1.225 319 E CA -1.556 54.883 56.400 0.064 0.000 1.045 319 E CB 0.910 30.634 29.700 0.041 0.000 1.338 319 E HN 0.180 nan 8.360 nan 0.000 0.395 320 P HA 0.321 nan 4.420 nan 0.000 0.274 320 P C 0.142 177.198 177.300 -0.406 0.000 1.237 320 P CA 0.237 63.141 63.100 -0.326 0.000 0.793 320 P CB 1.609 32.977 31.700 -0.553 0.000 0.977 321 G N 0.412 108.789 108.800 -0.705 0.000 2.692 321 G HA2 0.643 4.602 3.960 -0.001 0.000 0.291 321 G HA3 0.643 4.602 3.960 -0.001 0.000 0.291 321 G C -1.772 172.641 174.900 -0.812 0.000 1.423 321 G CA -0.696 44.074 45.100 -0.550 0.000 0.843 321 G HN 0.420 nan 8.290 nan 0.000 0.486 322 I N 0.458 120.452 120.570 -0.960 0.000 2.466 322 I HA 0.384 4.553 4.170 -0.001 0.000 0.289 322 I C -1.397 174.173 176.117 -0.911 0.000 1.026 322 I CA -0.748 60.150 61.300 -0.671 0.000 1.078 322 I CB 2.067 39.798 38.000 -0.448 0.000 1.249 322 I HN 0.419 nan 8.210 nan 0.000 0.429 323 Y N 5.371 125.708 120.300 0.061 0.000 2.331 323 Y HA 0.575 5.124 4.550 -0.001 0.000 0.334 323 Y C -0.374 175.463 175.900 -0.105 0.000 0.960 323 Y CA -1.063 57.046 58.100 0.014 0.000 1.130 323 Y CB 1.811 40.328 38.460 0.096 0.000 1.164 323 Y HN 0.099 nan 8.280 nan 0.000 0.458 324 V N 5.483 125.306 119.914 -0.151 0.000 2.376 324 V HA 0.372 4.491 4.120 -0.001 0.000 0.287 324 V C -2.440 173.587 176.094 -0.112 0.000 1.015 324 V CA -2.521 59.557 62.300 -0.369 0.000 0.834 324 V CB 1.608 33.129 31.823 -0.503 0.000 1.001 324 V HN 0.552 nan 8.190 nan 0.000 0.428 325 P HA 0.208 nan 4.420 nan 0.000 0.264 325 P C 1.041 178.344 177.300 0.005 0.000 1.193 325 P CA 1.309 64.425 63.100 0.027 0.000 0.763 325 P CB 0.614 32.356 31.700 0.070 0.000 0.810 326 G N 1.872 110.678 108.800 0.010 0.000 2.179 326 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.260 326 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.260 326 G C 0.316 175.212 174.900 -0.006 0.000 0.977 326 G CA 0.429 45.532 45.100 0.006 0.000 0.641 326 G HN 0.563 nan 8.290 nan 0.000 0.533 327 L N -0.920 120.291 121.223 -0.020 0.000 2.664 327 L HA 0.729 5.068 4.340 -0.001 0.000 0.198 327 L C 1.339 178.194 176.870 -0.025 0.000 1.057 327 L CA 2.340 57.163 54.840 -0.028 0.000 0.871 327 L CB 0.517 42.545 42.059 -0.052 0.000 1.364 327 L HN 1.580 nan 8.230 nan 0.000 0.483 328 G N -1.565 107.219 108.800 -0.027 0.000 2.320 328 G HA2 0.413 4.372 3.960 -0.001 0.000 0.274 328 G HA3 0.413 4.372 3.960 -0.001 0.000 0.274 328 G C -0.791 174.104 174.900 -0.008 0.000 1.324 328 G CA -0.208 44.888 45.100 -0.007 0.000 0.957 328 G HN 0.753 nan 8.290 nan 0.000 0.481 329 G N -2.122 106.678 108.800 -0.000 0.000 2.623 329 G HA2 0.745 4.704 3.960 -0.001 0.000 0.290 329 G HA3 0.745 4.704 3.960 -0.001 0.000 0.290 329 G C -1.825 173.000 174.900 -0.125 0.000 1.437 329 G CA 0.273 45.322 45.100 -0.084 0.000 0.798 329 G HN 1.553 nan 8.290 nan 0.000 0.488 330 V N 0.227 119.948 119.914 -0.322 0.000 2.760 330 V HA 0.817 4.936 4.120 -0.001 0.000 0.309 330 V C -0.206 175.686 176.094 -0.337 0.000 1.077 330 V CA -0.836 61.310 62.300 -0.258 0.000 0.910 330 V CB 2.022 33.674 31.823 -0.285 0.000 1.008 330 V HN 0.888 nan 8.190 nan 0.000 0.424 331 R N 3.486 123.872 120.500 -0.191 0.000 2.626 331 R HA 0.735 5.074 4.340 -0.001 0.000 0.274 331 R C -2.112 174.087 176.300 -0.168 0.000 1.031 331 R CA -0.627 55.389 56.100 -0.141 0.000 0.898 331 R CB 2.153 32.494 30.300 0.070 0.000 1.222 331 R HN 0.743 nan 8.270 nan 0.000 0.455 332 I N 2.809 123.262 120.570 -0.196 0.000 2.478 332 I HA 0.285 4.454 4.170 -0.001 0.000 0.287 332 I C -0.712 175.317 176.117 -0.147 0.000 1.042 332 I CA -0.563 60.618 61.300 -0.199 0.000 1.067 332 I CB 2.137 39.980 38.000 -0.262 0.000 1.233 332 I HN 0.572 nan 8.210 nan 0.000 0.431 333 E N 6.249 126.360 120.200 -0.148 0.000 2.199 333 E HA 0.387 4.736 4.350 -0.001 0.000 0.265 333 E C -1.610 174.896 176.600 -0.156 0.000 0.882 333 E CA -0.609 55.717 56.400 -0.122 0.000 0.759 333 E CB 1.785 31.428 29.700 -0.095 0.000 1.148 333 E HN 0.435 nan 8.360 nan 0.000 0.412 334 D N 3.071 123.389 120.400 -0.135 0.000 2.340 334 D HA 0.298 4.937 4.640 -0.001 0.000 0.240 334 D C -1.167 175.048 176.300 -0.141 0.000 1.001 334 D CA -0.475 53.428 54.000 -0.162 0.000 0.888 334 D CB 1.785 42.463 40.800 -0.203 0.000 1.310 334 D HN 0.419 nan 8.370 nan 0.000 0.474 335 D N 1.132 121.440 120.400 -0.153 0.000 2.232 335 D HA 0.420 5.059 4.640 -0.001 0.000 0.242 335 D C -0.130 176.054 176.300 -0.194 0.000 1.093 335 D CA -0.212 53.693 54.000 -0.158 0.000 0.845 335 D CB 1.413 42.145 40.800 -0.114 0.000 1.124 335 D HN 0.144 nan 8.370 nan 0.000 0.467 336 I N 1.280 121.661 120.570 -0.314 0.000 2.646 336 I HA 0.371 4.540 4.170 -0.001 0.000 0.299 336 I C -0.324 175.499 176.117 -0.490 0.000 1.036 336 I CA -1.112 59.968 61.300 -0.368 0.000 1.074 336 I CB 2.208 39.970 38.000 -0.397 0.000 1.258 336 I HN 0.020 nan 8.210 nan 0.000 0.430 337 V N 6.062 125.812 119.914 -0.273 0.000 2.680 337 V HA 0.569 4.689 4.120 -0.001 0.000 0.309 337 V C -0.846 175.174 176.094 -0.123 0.000 1.052 337 V CA -0.725 61.454 62.300 -0.201 0.000 0.908 337 V CB 2.332 34.094 31.823 -0.101 0.000 1.001 337 V HN 0.426 nan 8.190 nan 0.000 0.431 338 V N 5.621 125.498 119.914 -0.061 0.000 2.408 338 V HA 0.430 4.549 4.120 -0.001 0.000 0.267 338 V C -0.344 175.751 176.094 0.002 0.000 1.047 338 V CA -0.089 62.215 62.300 0.008 0.000 0.937 338 V CB 1.157 33.028 31.823 0.079 0.000 0.999 338 V HN 0.907 nan 8.190 nan 0.000 0.472 339 D N 4.054 124.452 120.400 -0.003 0.000 2.696 339 D HA 0.307 4.946 4.640 -0.001 0.000 0.251 339 D C 0.223 176.522 176.300 -0.001 0.000 1.188 339 D CA -0.334 53.665 54.000 -0.002 0.000 0.876 339 D CB 1.277 42.075 40.800 -0.004 0.000 1.334 339 D HN 0.587 nan 8.370 nan 0.000 0.540 340 E N 2.420 122.621 120.200 0.001 0.000 2.476 340 E HA -0.218 4.131 4.350 -0.001 0.000 0.251 340 E C 0.877 177.476 176.600 -0.002 0.000 1.130 340 E CA 1.043 57.443 56.400 0.000 0.000 0.736 340 E CB -1.764 27.935 29.700 -0.001 0.000 1.298 340 E HN 1.021 nan 8.360 nan 0.000 0.400 341 G N -0.261 108.539 108.800 0.000 0.000 2.189 341 G HA2 -0.385 3.574 3.960 -0.001 0.000 0.267 341 G HA3 -0.385 3.574 3.960 -0.001 0.000 0.267 341 G C 0.250 175.140 174.900 -0.016 0.000 0.975 341 G CA 1.115 46.214 45.100 -0.002 0.000 0.644 341 G HN 0.403 nan 8.290 nan 0.000 0.537 342 K N 0.144 120.530 120.400 -0.023 0.000 2.350 342 K HA 0.623 4.942 4.320 -0.001 0.000 0.241 342 K C 0.486 177.045 176.600 -0.068 0.000 0.994 342 K CA -0.172 56.081 56.287 -0.057 0.000 0.839 342 K CB 1.408 33.877 32.500 -0.051 0.000 1.244 342 K HN 0.320 nan 8.250 nan 0.000 0.443 343 G N 1.654 110.350 108.800 -0.174 0.000 2.370 343 G HA2 0.322 4.282 3.960 -0.001 0.000 0.272 343 G HA3 0.322 4.282 3.960 -0.001 0.000 0.272 343 G C -0.851 174.073 174.900 0.041 0.000 1.208 343 G CA -0.300 44.693 45.100 -0.178 0.000 0.856 343 G HN 0.584 nan 8.290 nan 0.000 0.500 344 R N 1.956 122.570 120.500 0.190 0.000 2.575 344 R HA 0.375 4.714 4.340 -0.001 0.000 0.293 344 R C -0.185 176.209 176.300 0.156 0.000 0.983 344 R CA -0.839 55.397 56.100 0.227 0.000 0.887 344 R CB 1.432 31.776 30.300 0.074 0.000 1.184 344 R HN 0.521 nan 8.270 nan 0.000 0.445 345 R N 4.367 124.889 120.500 0.037 0.000 2.347 345 R HA 0.157 4.496 4.340 -0.001 0.000 0.304 345 R C 0.639 176.875 176.300 -0.108 0.000 1.072 345 R CA -0.044 55.967 56.100 -0.149 0.000 0.980 345 R CB 0.804 30.898 30.300 -0.342 0.000 0.986 345 R HN 0.648 nan 8.270 nan 0.000 0.448 346 L N 1.377 122.533 121.223 -0.112 0.000 2.249 346 L HA 0.015 4.355 4.340 -0.001 0.000 0.207 346 L C 1.189 178.003 176.870 -0.093 0.000 1.090 346 L CA 0.606 55.392 54.840 -0.089 0.000 0.802 346 L CB -0.104 41.906 42.059 -0.081 0.000 0.947 346 L HN 0.646 nan 8.230 nan 0.000 0.453 347 T N -2.509 111.974 114.554 -0.119 0.000 2.845 347 T HA 0.286 4.635 4.350 -0.001 0.000 0.288 347 T C 0.393 175.014 174.700 -0.132 0.000 0.980 347 T CA -0.656 61.373 62.100 -0.118 0.000 1.071 347 T CB 1.916 70.698 68.868 -0.143 0.000 0.941 347 T HN 0.085 nan 8.240 nan 0.000 0.487 348 K N 1.032 121.373 120.400 -0.100 0.000 2.402 348 K HA 0.411 4.730 4.320 -0.001 0.000 0.203 348 K C 1.124 177.683 176.600 -0.067 0.000 1.077 348 K CA -0.324 55.908 56.287 -0.092 0.000 1.051 348 K CB 0.650 33.111 32.500 -0.066 0.000 0.907 348 K HN 0.827 nan 8.250 nan 0.000 0.554 349 A N 2.318 125.102 122.820 -0.060 0.000 2.639 349 A HA -0.126 4.193 4.320 -0.001 0.000 0.229 349 A C 0.190 177.764 177.584 -0.017 0.000 1.062 349 A CA 0.174 52.207 52.037 -0.006 0.000 0.761 349 A CB -0.060 18.855 19.000 -0.141 0.000 0.988 349 A HN 0.309 nan 8.150 nan 0.000 0.510 350 E N 0.188 120.462 120.200 0.124 0.000 2.652 350 E HA 0.004 4.353 4.350 -0.001 0.000 0.255 350 E C 0.848 177.487 176.600 0.065 0.000 0.952 350 E CA 0.905 57.379 56.400 0.123 0.000 0.947 350 E CB 0.213 30.053 29.700 0.233 0.000 0.912 350 E HN 0.525 nan 8.360 nan 0.000 0.489 351 R N 2.456 122.977 120.500 0.035 0.000 2.335 351 R HA 0.103 4.442 4.340 -0.001 0.000 0.210 351 R C -0.125 176.265 176.300 0.150 0.000 0.892 351 R CA -0.191 55.934 56.100 0.042 0.000 1.048 351 R CB 0.455 30.740 30.300 -0.026 0.000 1.067 351 R HN 0.494 nan 8.270 nan 0.000 0.524 352 E N 1.134 121.397 120.200 0.106 0.000 2.390 352 E HA 0.003 4.352 4.350 -0.001 0.000 0.261 352 E C -0.308 176.288 176.600 -0.007 0.000 1.076 352 E CA -0.228 56.217 56.400 0.076 0.000 0.905 352 E CB 0.814 30.525 29.700 0.019 0.000 0.984 352 E HN 0.137 nan 8.360 nan 0.000 0.427 353 L N 2.948 124.005 121.223 -0.277 0.000 2.477 353 L HA 0.093 4.433 4.340 -0.001 0.000 0.272 353 L C -0.235 176.486 176.870 -0.248 0.000 1.157 353 L CA 0.169 54.641 54.840 -0.613 0.000 0.889 353 L CB 0.098 41.614 42.059 -0.906 0.000 1.158 353 L HN 0.351 nan 8.230 nan 0.000 0.473 354 I N 6.433 126.917 120.570 -0.144 0.000 2.330 354 I HA 0.223 4.392 4.170 -0.001 0.000 0.289 354 I C -0.249 175.825 176.117 -0.072 0.000 1.001 354 I CA -0.487 60.774 61.300 -0.066 0.000 1.193 354 I CB 1.459 39.461 38.000 0.003 0.000 1.345 354 I HN 0.399 nan 8.210 nan 0.000 0.461 355 I N 7.631 128.156 120.570 -0.075 0.000 2.310 355 I HA 0.286 4.455 4.170 -0.001 0.000 0.287 355 I C 0.479 176.570 176.117 -0.044 0.000 1.073 355 I CA -0.235 61.029 61.300 -0.059 0.000 1.216 355 I CB 0.461 38.423 38.000 -0.063 0.000 1.415 355 I HN 0.461 nan 8.210 nan 0.000 0.480 356 L N 0.000 121.202 121.223 -0.035 0.000 2.949 356 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 356 L CA 0.000 54.822 54.840 -0.031 0.000 0.813 356 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 356 L HN 0.000 nan 8.230 nan 0.000 0.502