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 3gr8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNTMLFSPYT IRGLTLKNRI VMSPMCMYSC DTKDGAVRTW HKIHYPARAV DATA SEQUENCE GQVGLIIVEA TGVTPQGRIS ERDLGIWSDD HIAGLRELVG LVKEHGAAIG DATA SEQUENCE IQLAHAGRKS QVPGEIIAPS AVPFDDSSPT PKEMTKADIE ETVQAFQNGA DATA SEQUENCE RRAKEAGFDV IEIHAAHGYL INEFLSPLSN RRQDEYGGSP ENRYRFLGEV DATA SEQUENCE IDAVREVWDG PLFVRISASD YHPDGLTAKD YVPYAKRMKE QGVDLVDVSS DATA SEQUENCE GAIVPARMNV YPGYQVPFAE LIRREADIPT GAVGLITSGW QAEEILQNGR DATA SEQUENCE ADLVFLGREL LRNPYWPYAA ARELGAKISA PVQYERGWRF 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 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.631 32.600 0.052 0.000 1.302 2 N N 2.741 121.470 118.700 0.049 0.000 2.420 2 N HA 0.492 5.232 4.740 -0.001 0.000 0.262 2 N C -0.600 174.951 175.510 0.068 0.000 1.144 2 N CA 0.620 53.705 53.050 0.059 0.000 0.952 2 N CB 0.924 39.440 38.487 0.049 0.000 1.081 2 N HN 0.653 nan 8.380 nan 0.000 0.480 3 T N 0.589 115.205 114.554 0.104 0.000 2.942 3 T HA 0.335 4.684 4.350 -0.001 0.000 0.289 3 T C 1.289 176.052 174.700 0.106 0.000 1.044 3 T CA -0.799 61.365 62.100 0.107 0.000 1.023 3 T CB 1.158 70.131 68.868 0.175 0.000 1.123 3 T HN 0.385 nan 8.240 nan 0.000 0.512 4 M N 0.415 120.052 119.600 0.061 0.000 2.334 4 M HA 0.085 4.565 4.480 -0.001 0.000 0.266 4 M C 1.922 178.237 176.300 0.024 0.000 1.082 4 M CA 0.704 56.031 55.300 0.045 0.000 1.141 4 M CB -0.421 32.186 32.600 0.013 0.000 1.380 4 M HN 0.703 nan 8.290 nan 0.000 0.440 5 L N 0.147 121.364 121.223 -0.011 0.000 2.051 5 L HA -0.170 4.169 4.340 -0.001 0.000 0.214 5 L C 0.867 177.544 176.870 -0.322 0.000 1.076 5 L CA 2.091 56.822 54.840 -0.183 0.000 0.758 5 L CB -0.535 41.375 42.059 -0.249 0.000 0.890 5 L HN 0.195 nan 8.230 nan 0.000 0.433 6 F N -0.711 119.282 119.950 0.071 0.000 2.750 6 F HA 0.305 4.831 4.527 -0.001 0.000 0.297 6 F C 0.949 176.796 175.800 0.078 0.000 1.138 6 F CA -0.222 57.826 58.000 0.080 0.000 1.346 6 F CB -0.397 38.647 39.000 0.073 0.000 0.965 6 F HN 0.038 nan 8.300 nan 0.000 0.514 7 S N 0.793 116.596 115.700 0.172 0.000 2.525 7 S HA 0.574 5.044 4.470 -0.001 0.000 0.290 7 S C -2.695 171.994 174.600 0.148 0.000 1.152 7 S CA -1.740 56.549 58.200 0.148 0.000 1.072 7 S CB 1.607 64.878 63.200 0.119 0.000 1.027 7 S HN -0.097 nan 8.310 nan 0.000 0.500 8 P HA 0.132 nan 4.420 nan 0.000 0.269 8 P C -1.377 176.050 177.300 0.211 0.000 1.215 8 P CA -0.032 63.158 63.100 0.151 0.000 0.780 8 P CB 0.111 31.874 31.700 0.105 0.000 0.898 9 Y N 0.279 120.616 120.300 0.061 0.000 2.386 9 Y HA 0.343 4.893 4.550 0.000 0.000 0.334 9 Y C -0.752 175.191 175.900 0.070 0.000 1.002 9 Y CA -0.329 57.809 58.100 0.063 0.000 1.068 9 Y CB 1.651 40.153 38.460 0.069 0.000 1.203 9 Y HN 0.171 nan 8.280 nan 0.000 0.443 10 T N 7.544 121.847 114.554 -0.419 0.000 2.758 10 T HA 0.578 4.928 4.350 -0.001 0.000 0.285 10 T C -0.544 173.954 174.700 -0.335 0.000 0.981 10 T CA -0.358 61.588 62.100 -0.257 0.000 0.965 10 T CB 0.262 69.034 68.868 -0.161 0.000 0.927 10 T HN 0.450 nan 8.240 nan 0.000 0.448 11 I N 4.755 125.264 120.570 -0.101 0.000 2.410 11 I HA 0.420 4.590 4.170 -0.001 0.000 0.286 11 I C 0.742 176.868 176.117 0.015 0.000 1.009 11 I CA -0.937 60.363 61.300 -0.001 0.000 1.111 11 I CB 1.184 39.306 38.000 0.203 0.000 1.262 11 I HN 0.613 nan 8.210 nan 0.000 0.443 12 R N 4.483 124.979 120.500 -0.007 0.000 3.951 12 R HA -0.246 4.093 4.340 -0.001 0.000 0.335 12 R C 1.197 177.472 176.300 -0.041 0.000 0.258 12 R CA 1.788 57.872 56.100 -0.026 0.000 1.115 12 R CB -1.741 28.538 30.300 -0.035 0.000 0.967 12 R HN 0.853 nan 8.270 nan 0.000 0.574 13 G N 0.974 109.747 108.800 -0.045 0.000 3.044 13 G HA2 0.332 4.291 3.960 -0.001 0.000 0.223 13 G HA3 0.332 4.291 3.960 -0.001 0.000 0.223 13 G C 0.187 175.074 174.900 -0.022 0.000 1.123 13 G CA 0.056 45.131 45.100 -0.042 0.000 0.765 13 G HN 0.177 nan 8.290 nan 0.000 0.546 14 L N 1.746 122.968 121.223 -0.002 0.000 2.326 14 L HA 0.634 4.974 4.340 -0.001 0.000 0.278 14 L C -0.590 176.298 176.870 0.030 0.000 1.092 14 L CA 0.135 54.990 54.840 0.025 0.000 0.810 14 L CB 1.801 43.895 42.059 0.059 0.000 1.153 14 L HN -0.160 nan 8.230 nan 0.000 0.439 15 T N 6.377 120.952 114.554 0.037 0.000 2.864 15 T HA 0.470 4.820 4.350 -0.001 0.000 0.310 15 T C -0.201 174.546 174.700 0.080 0.000 1.040 15 T CA -0.382 61.746 62.100 0.046 0.000 0.977 15 T CB 0.276 69.161 68.868 0.028 0.000 0.976 15 T HN 0.424 nan 8.240 nan 0.000 0.459 16 L N 3.796 125.093 121.223 0.124 0.000 2.397 16 L HA 0.353 4.692 4.340 -0.001 0.000 0.271 16 L C 1.883 178.832 176.870 0.132 0.000 1.148 16 L CA -0.606 54.316 54.840 0.136 0.000 0.825 16 L CB 0.689 42.856 42.059 0.181 0.000 1.117 16 L HN 0.677 nan 8.230 nan 0.000 0.456 17 K N 1.016 121.488 120.400 0.120 0.000 2.365 17 K HA -0.018 4.302 4.320 -0.001 0.000 0.199 17 K C 0.059 176.754 176.600 0.159 0.000 1.045 17 K CA 0.688 57.053 56.287 0.130 0.000 0.962 17 K CB -0.103 32.472 32.500 0.125 0.000 0.759 17 K HN 0.815 nan 8.250 nan 0.000 0.469 18 N N -1.101 117.683 118.700 0.140 0.000 3.277 18 N HA 0.212 4.952 4.740 -0.001 0.000 0.278 18 N C -0.465 175.071 175.510 0.042 0.000 1.544 18 N CA -1.127 51.983 53.050 0.099 0.000 0.869 18 N CB 0.648 39.191 38.487 0.093 0.000 1.584 18 N HN -0.262 nan 8.380 nan 0.000 0.564 19 R N -0.274 120.196 120.500 -0.051 0.000 2.359 19 R HA 0.402 4.741 4.340 -0.001 0.000 0.231 19 R C -0.168 176.080 176.300 -0.087 0.000 0.913 19 R CA -0.168 55.886 56.100 -0.076 0.000 1.075 19 R CB -0.844 29.390 30.300 -0.110 0.000 1.087 19 R HN 0.627 nan 8.270 nan 0.000 0.515 20 I N 1.495 122.020 120.570 -0.075 0.000 2.352 20 I HA 0.122 4.291 4.170 -0.001 0.000 0.290 20 I C -0.113 175.948 176.117 -0.094 0.000 1.036 20 I CA -0.444 60.823 61.300 -0.054 0.000 1.336 20 I CB 1.326 39.356 38.000 0.051 0.000 1.407 20 I HN -0.361 nan 8.210 nan 0.000 0.497 21 V N 7.263 127.049 119.914 -0.214 0.000 2.540 21 V HA 0.317 4.436 4.120 -0.001 0.000 0.302 21 V C -0.007 175.893 176.094 -0.323 0.000 1.035 21 V CA -0.722 61.349 62.300 -0.381 0.000 0.873 21 V CB 1.980 33.240 31.823 -0.938 0.000 0.992 21 V HN 0.719 nan 8.190 nan 0.000 0.428 22 M N 3.896 123.384 119.600 -0.187 0.000 2.193 22 M HA 0.307 4.786 4.480 -0.001 0.000 0.342 22 M C 0.453 176.737 176.300 -0.026 0.000 1.413 22 M CA 0.259 55.523 55.300 -0.061 0.000 1.191 22 M CB 0.633 33.260 32.600 0.044 0.000 1.633 22 M HN 0.775 nan 8.290 nan 0.000 0.458 23 S N 7.235 122.970 115.700 0.057 0.000 2.549 23 S HA 0.248 4.717 4.470 -0.001 0.000 0.286 23 S C -2.209 172.526 174.600 0.225 0.000 1.314 23 S CA -1.120 57.228 58.200 0.246 0.000 1.062 23 S CB 0.348 63.728 63.200 0.301 0.000 0.865 23 S HN 0.551 nan 8.310 nan 0.000 0.498 24 P HA 0.054 nan 4.420 nan 0.000 0.262 24 P C -0.997 176.431 177.300 0.213 0.000 1.199 24 P CA 0.506 63.729 63.100 0.205 0.000 0.763 24 P CB 0.080 31.858 31.700 0.131 0.000 0.790 25 M N 3.081 122.822 119.600 0.236 0.000 2.165 25 M HA 0.221 4.701 4.480 -0.001 0.000 0.283 25 M C -0.357 176.010 176.300 0.111 0.000 0.978 25 M CA -0.585 54.825 55.300 0.182 0.000 0.948 25 M CB 1.855 34.569 32.600 0.189 0.000 1.599 25 M HN 0.234 nan 8.290 nan 0.000 0.450 26 C N 3.794 123.087 119.300 -0.011 0.000 2.611 26 C HA 0.097 4.557 4.460 -0.001 0.000 0.416 26 C C 1.726 176.516 174.990 -0.334 0.000 1.366 26 C CA -0.038 58.806 59.018 -0.289 0.000 1.761 26 C CB 0.072 27.401 27.740 -0.685 0.000 2.619 26 C HN 0.859 nan 8.230 nan 0.000 0.606 27 M N 1.330 120.747 119.600 -0.305 0.000 2.421 27 M HA 0.128 4.608 4.480 -0.001 0.000 0.258 27 M C 0.320 176.509 176.300 -0.185 0.000 1.122 27 M CA 0.286 55.452 55.300 -0.222 0.000 1.078 27 M CB -0.454 32.038 32.600 -0.179 0.000 1.380 27 M HN 0.833 nan 8.290 nan 0.000 0.499 28 Y N -0.130 120.137 120.300 -0.055 0.000 3.225 28 Y HA -0.250 4.300 4.550 -0.000 0.000 0.211 28 Y C 0.763 176.574 175.900 -0.149 0.000 1.223 28 Y CA 0.565 58.623 58.100 -0.071 0.000 1.284 28 Y CB -3.018 35.388 38.460 -0.090 0.000 1.367 28 Y HN 0.137 nan 8.280 nan 0.000 0.566 29 S N -1.720 113.944 115.700 -0.061 0.000 2.664 29 S HA 0.158 4.628 4.470 -0.001 0.000 0.245 29 S C 0.309 174.947 174.600 0.063 0.000 1.019 29 S CA -0.066 58.014 58.200 -0.199 0.000 0.996 29 S CB 0.605 63.390 63.200 -0.692 0.000 0.878 29 S HN 0.582 nan 8.310 nan 0.000 0.493 30 C N 4.810 124.216 119.300 0.177 0.000 2.298 30 C HA 0.188 4.647 4.460 -0.001 0.000 0.451 30 C C 1.681 176.740 174.990 0.116 0.000 1.028 30 C CA -0.947 58.190 59.018 0.199 0.000 1.324 30 C CB -1.694 26.148 27.740 0.169 0.000 1.534 30 C HN 0.641 nan 8.230 nan 0.000 0.528 31 D N 2.091 122.543 120.400 0.088 0.000 2.263 31 D HA -0.176 4.463 4.640 -0.001 0.000 0.208 31 D C 1.513 177.851 176.300 0.063 0.000 0.971 31 D CA 1.782 55.815 54.000 0.056 0.000 0.867 31 D CB -0.462 40.361 40.800 0.040 0.000 0.929 31 D HN 0.658 nan 8.370 nan 0.000 0.492 32 T N -2.035 112.567 114.554 0.079 0.000 3.118 32 T HA 0.030 4.379 4.350 -0.001 0.000 0.260 32 T C 0.986 175.738 174.700 0.086 0.000 1.139 32 T CA 0.074 62.218 62.100 0.074 0.000 1.085 32 T CB -0.320 68.591 68.868 0.072 0.000 0.934 32 T HN 0.222 nan 8.240 nan 0.000 0.518 33 K N 1.210 121.670 120.400 0.101 0.000 3.088 33 K HA -0.167 4.153 4.320 -0.001 0.000 0.273 33 K C -0.261 176.444 176.600 0.176 0.000 1.111 33 K CA 1.081 57.439 56.287 0.120 0.000 0.803 33 K CB -1.411 31.141 32.500 0.086 0.000 1.226 33 K HN 0.746 nan 8.250 nan 0.000 0.485 34 D N -1.146 119.366 120.400 0.187 0.000 2.513 34 D HA 0.185 4.824 4.640 -0.001 0.000 0.222 34 D C 0.989 177.438 176.300 0.248 0.000 1.210 34 D CA 0.443 54.601 54.000 0.263 0.000 0.825 34 D CB 0.324 41.214 40.800 0.150 0.000 1.037 34 D HN 0.273 nan 8.370 nan 0.000 0.506 35 G N 0.053 108.955 108.800 0.169 0.000 2.162 35 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.260 35 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.260 35 G C 0.565 175.433 174.900 -0.053 0.000 0.976 35 G CA 0.164 45.237 45.100 -0.045 0.000 0.655 35 G HN 0.858 nan 8.290 nan 0.000 0.533 36 A N -0.236 122.615 122.820 0.052 0.000 2.371 36 A HA 0.667 4.987 4.320 -0.001 0.000 0.257 36 A C 0.843 178.429 177.584 0.003 0.000 1.089 36 A CA 0.213 52.278 52.037 0.048 0.000 0.794 36 A CB 0.897 19.914 19.000 0.029 0.000 1.029 36 A HN 1.165 nan 8.150 nan 0.000 0.488 37 V N 4.409 124.309 119.914 -0.022 0.000 2.529 37 V HA 0.130 4.249 4.120 -0.001 0.000 0.292 37 V C 0.566 176.751 176.094 0.151 0.000 1.028 37 V CA 0.204 62.484 62.300 -0.034 0.000 1.074 37 V CB -0.132 31.687 31.823 -0.008 0.000 0.958 37 V HN 0.910 nan 8.190 nan 0.000 0.481 38 R N 2.871 123.622 120.500 0.418 0.000 2.875 38 R HA 0.451 4.791 4.340 -0.001 0.000 0.251 38 R C 1.358 177.867 176.300 0.348 0.000 1.123 38 R CA -0.661 55.660 56.100 0.368 0.000 1.064 38 R CB 0.345 30.857 30.300 0.354 0.000 1.205 38 R HN 0.648 nan 8.270 nan 0.000 0.503 39 T N 1.001 115.690 114.554 0.225 0.000 2.737 39 T HA -0.180 4.169 4.350 -0.001 0.000 0.269 39 T C 1.379 176.181 174.700 0.169 0.000 1.040 39 T CA 1.425 63.627 62.100 0.170 0.000 1.142 39 T CB -0.112 68.835 68.868 0.130 0.000 0.861 39 T HN 0.555 nan 8.240 nan 0.000 0.456 40 W N 1.990 123.283 121.300 -0.012 0.000 2.335 40 W HA -0.237 4.422 4.660 -0.001 0.000 0.311 40 W C 1.889 178.351 176.519 -0.094 0.000 1.213 40 W CA 1.731 59.003 57.345 -0.122 0.000 1.274 40 W CB -0.654 28.633 29.460 -0.288 0.000 1.148 40 W HN 0.529 nan 8.180 nan 0.000 0.498 41 H N 0.164 119.398 119.070 0.274 0.000 2.389 41 H HA -0.074 4.482 4.556 -0.000 0.000 0.299 41 H C 2.127 177.583 175.328 0.213 0.000 1.081 41 H CA 2.083 58.305 56.048 0.289 0.000 1.345 41 H CB -0.418 29.594 29.762 0.415 0.000 1.393 41 H HN 0.063 nan 8.280 nan 0.000 0.520 42 K N 0.092 120.644 120.400 0.253 0.000 2.362 42 K HA -0.042 4.278 4.320 -0.001 0.000 0.200 42 K C 1.112 177.750 176.600 0.064 0.000 1.046 42 K CA 0.701 57.083 56.287 0.159 0.000 0.952 42 K CB 0.359 32.935 32.500 0.126 0.000 0.753 42 K HN 0.311 nan 8.250 nan 0.000 0.466 43 I N -0.762 119.781 120.570 -0.045 0.000 3.172 43 I HA -0.083 4.087 4.170 -0.001 0.000 0.278 43 I C 2.269 178.252 176.117 -0.223 0.000 1.174 43 I CA 0.898 62.116 61.300 -0.136 0.000 1.445 43 I CB -0.956 36.914 38.000 -0.216 0.000 1.175 43 I HN 0.167 nan 8.210 nan 0.000 0.447 44 H N 1.383 120.148 119.070 -0.507 0.000 2.267 44 H HA -0.225 4.330 4.556 -0.001 0.000 0.297 44 H C 2.161 177.287 175.328 -0.336 0.000 1.080 44 H CA 2.450 58.131 56.048 -0.612 0.000 1.278 44 H CB -0.300 28.925 29.762 -0.895 0.000 1.365 44 H HN 0.168 nan 8.280 nan 0.000 0.489 45 Y N -0.271 119.953 120.300 -0.127 0.000 2.184 45 Y HA 0.034 4.584 4.550 0.001 0.000 0.290 45 Y C -0.512 175.339 175.900 -0.083 0.000 1.129 45 Y CA 0.804 58.834 58.100 -0.117 0.000 1.144 45 Y CB -1.446 37.052 38.460 0.063 0.000 0.995 45 Y HN 0.379 nan 8.280 nan 0.000 0.513 46 P HA -0.175 nan 4.420 nan 0.000 0.219 46 P C 1.373 178.638 177.300 -0.058 0.000 1.146 46 P CA 2.073 65.206 63.100 0.054 0.000 0.808 46 P CB -0.141 31.611 31.700 0.086 0.000 0.779 47 A N -0.062 122.731 122.820 -0.046 0.000 1.908 47 A HA -0.246 4.074 4.320 -0.001 0.000 0.218 47 A C 2.203 179.842 177.584 0.091 0.000 1.181 47 A CA 1.861 53.915 52.037 0.029 0.000 0.627 47 A CB -1.010 17.986 19.000 -0.006 0.000 0.818 47 A HN 0.042 nan 8.150 nan 0.000 0.445 48 R N -0.326 120.189 120.500 0.025 0.000 2.148 48 R HA 0.154 4.493 4.340 -0.001 0.000 0.223 48 R C 2.291 178.628 176.300 0.062 0.000 1.088 48 R CA 1.211 57.357 56.100 0.078 0.000 0.985 48 R CB -0.746 29.578 30.300 0.040 0.000 0.880 48 R HN 0.509 nan 8.270 nan 0.000 0.451 49 A N 0.128 122.958 122.820 0.017 0.000 1.898 49 A HA -0.082 4.237 4.320 -0.001 0.000 0.216 49 A C 2.183 179.712 177.584 -0.091 0.000 1.181 49 A CA 1.388 53.434 52.037 0.015 0.000 0.620 49 A CB -0.553 18.494 19.000 0.080 0.000 0.819 49 A HN 0.101 nan 8.150 nan 0.000 0.442 50 V N 0.022 119.757 119.914 -0.298 0.000 2.407 50 V HA -0.164 3.956 4.120 -0.001 0.000 0.248 50 V C 2.624 178.540 176.094 -0.298 0.000 1.055 50 V CA 1.760 63.827 62.300 -0.390 0.000 1.049 50 V CB -1.278 30.317 31.823 -0.379 0.000 0.662 50 V HN 0.618 nan 8.190 nan 0.000 0.455 51 G N -1.229 107.445 108.800 -0.211 0.000 2.708 51 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.210 51 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.210 51 G C 0.769 175.811 174.900 0.237 0.000 1.141 51 G CA 0.452 45.510 45.100 -0.071 0.000 0.788 51 G HN 0.488 nan 8.290 nan 0.000 0.531 52 Q N -1.826 118.076 119.800 0.171 0.000 2.493 52 Q HA -0.147 4.193 4.340 -0.001 0.000 0.260 52 Q C 0.409 176.557 176.000 0.247 0.000 0.873 52 Q CA 0.473 56.418 55.803 0.236 0.000 1.150 52 Q CB -2.531 26.434 28.738 0.379 0.000 1.393 52 Q HN 0.364 nan 8.270 nan 0.000 0.607 53 V N 0.325 120.359 119.914 0.199 0.000 2.585 53 V HA 0.227 4.346 4.120 -0.001 0.000 0.296 53 V C 1.923 178.090 176.094 0.122 0.000 1.035 53 V CA 1.353 63.752 62.300 0.164 0.000 1.084 53 V CB 1.321 33.219 31.823 0.125 0.000 0.953 53 V HN 0.483 nan 8.190 nan 0.000 0.483 54 G N 4.265 113.126 108.800 0.101 0.000 2.403 54 G HA2 0.025 3.984 3.960 -0.001 0.000 0.216 54 G HA3 0.025 3.984 3.960 -0.001 0.000 0.216 54 G C 0.196 175.132 174.900 0.061 0.000 1.154 54 G CA 0.439 45.592 45.100 0.089 0.000 0.784 54 G HN 0.487 nan 8.290 nan 0.000 0.538 55 L N 0.476 121.712 121.223 0.021 0.000 2.406 55 L HA 0.612 4.952 4.340 -0.001 0.000 0.272 55 L C -1.250 175.602 176.870 -0.030 0.000 0.980 55 L CA -0.962 53.876 54.840 -0.004 0.000 0.831 55 L CB 1.880 43.928 42.059 -0.019 0.000 1.253 55 L HN 0.000 nan 8.230 nan 0.000 0.406 56 I N 6.388 126.962 120.570 0.007 0.000 2.355 56 I HA 0.404 4.574 4.170 -0.001 0.000 0.288 56 I C -0.491 175.633 176.117 0.011 0.000 0.999 56 I CA -0.378 60.943 61.300 0.034 0.000 1.163 56 I CB 1.423 39.477 38.000 0.091 0.000 1.316 56 I HN 0.487 nan 8.210 nan 0.000 0.454 57 I N 6.957 127.537 120.570 0.017 0.000 2.312 57 I HA 0.236 4.406 4.170 -0.001 0.000 0.290 57 I C 0.140 176.261 176.117 0.007 0.000 1.008 57 I CA -0.780 60.518 61.300 -0.003 0.000 1.226 57 I CB 1.522 39.540 38.000 0.030 0.000 1.371 57 I HN 0.220 nan 8.210 nan 0.000 0.468 58 V N 6.832 126.660 119.914 -0.143 0.000 2.763 58 V HA -0.063 4.057 4.120 -0.001 0.000 0.306 58 V C 0.870 176.956 176.094 -0.013 0.000 1.059 58 V CA -0.346 61.800 62.300 -0.256 0.000 1.138 58 V CB 0.354 31.981 31.823 -0.326 0.000 0.940 58 V HN 0.846 nan 8.190 nan 0.000 0.489 59 E N 3.788 124.094 120.200 0.176 0.000 2.461 59 E HA 0.175 4.524 4.350 -0.001 0.000 0.263 59 E C 0.300 176.920 176.600 0.034 0.000 1.143 59 E CA -0.160 56.330 56.400 0.150 0.000 0.994 59 E CB 0.407 30.217 29.700 0.184 0.000 0.973 59 E HN 0.821 nan 8.360 nan 0.000 0.457 60 A N 2.307 125.159 122.820 0.053 0.000 2.563 60 A HA 0.042 4.362 4.320 -0.001 0.000 0.256 60 A C -0.129 177.422 177.584 -0.055 0.000 1.056 60 A CA 0.440 52.502 52.037 0.042 0.000 0.775 60 A CB -0.460 18.600 19.000 0.099 0.000 0.973 60 A HN 0.509 nan 8.150 nan 0.000 0.516 61 T N 3.073 117.569 114.554 -0.096 0.000 2.772 61 T HA 0.514 4.864 4.350 -0.001 0.000 0.288 61 T C 0.720 175.326 174.700 -0.157 0.000 0.994 61 T CA 0.340 62.345 62.100 -0.157 0.000 0.951 61 T CB 1.416 70.144 68.868 -0.234 0.000 0.933 61 T HN 0.980 nan 8.240 nan 0.000 0.447 62 G N 1.517 110.248 108.800 -0.116 0.000 2.343 62 G HA2 0.297 4.257 3.960 -0.001 0.000 0.254 62 G HA3 0.297 4.257 3.960 -0.001 0.000 0.254 62 G C 1.272 176.141 174.900 -0.051 0.000 1.277 62 G CA -0.544 44.498 45.100 -0.097 0.000 0.909 62 G HN 0.770 nan 8.290 nan 0.000 0.502 63 V N 0.693 120.493 119.914 -0.191 0.000 3.306 63 V HA 0.230 4.350 4.120 -0.001 0.000 0.264 63 V C 1.086 177.192 176.094 0.019 0.000 1.149 63 V CA 1.246 63.436 62.300 -0.183 0.000 1.143 63 V CB -1.317 30.175 31.823 -0.553 0.000 0.767 63 V HN 0.893 nan 8.190 nan 0.000 0.476 64 T N -5.261 109.278 114.554 -0.025 0.000 2.883 64 T HA 0.585 4.935 4.350 -0.001 0.000 0.301 64 T C -2.381 172.043 174.700 -0.460 0.000 1.158 64 T CA -1.372 60.638 62.100 -0.151 0.000 1.007 64 T CB 1.926 70.731 68.868 -0.106 0.000 1.186 64 T HN -0.064 nan 8.240 nan 0.000 0.499 65 P HA -0.171 nan 4.420 nan 0.000 0.215 65 P C 1.543 178.545 177.300 -0.498 0.000 1.157 65 P CA 1.510 63.981 63.100 -1.048 0.000 0.874 65 P CB -0.016 31.103 31.700 -0.969 0.000 0.790 66 Q N -1.034 118.545 119.800 -0.369 0.000 2.472 66 Q HA 0.061 4.400 4.340 -0.001 0.000 0.208 66 Q C 1.806 177.585 176.000 -0.368 0.000 0.958 66 Q CA 1.269 56.920 55.803 -0.253 0.000 0.932 66 Q CB -1.048 27.608 28.738 -0.137 0.000 1.007 66 Q HN 0.122 nan 8.270 nan 0.000 0.508 67 G N 0.870 109.326 108.800 -0.573 0.000 2.712 67 G HA2 -0.008 3.952 3.960 -0.001 0.000 0.212 67 G HA3 -0.008 3.952 3.960 -0.001 0.000 0.212 67 G C 0.416 174.977 174.900 -0.566 0.000 1.142 67 G CA -0.523 43.912 45.100 -1.109 0.000 0.789 67 G HN 0.130 nan 8.290 nan 0.000 0.535 68 R N -0.235 120.070 120.500 -0.324 0.000 2.643 68 R HA 0.291 4.630 4.340 -0.001 0.000 0.270 68 R C 1.220 177.422 176.300 -0.163 0.000 1.061 68 R CA -0.337 55.655 56.100 -0.180 0.000 1.107 68 R CB 0.945 31.206 30.300 -0.064 0.000 0.999 68 R HN 0.111 nan 8.270 nan 0.000 0.460 69 I N 0.184 120.678 120.570 -0.126 0.000 2.286 69 I HA -0.179 3.991 4.170 -0.001 0.000 0.245 69 I C 1.106 177.245 176.117 0.037 0.000 1.104 69 I CA 1.073 62.345 61.300 -0.047 0.000 1.397 69 I CB -0.157 37.847 38.000 0.007 0.000 1.072 69 I HN 0.620 nan 8.210 nan 0.000 0.417 70 S N -0.874 114.875 115.700 0.082 0.000 2.685 70 S HA 0.305 4.775 4.470 -0.001 0.000 0.282 70 S C 0.187 174.834 174.600 0.078 0.000 1.159 70 S CA -0.813 57.442 58.200 0.092 0.000 0.833 70 S CB 1.601 64.905 63.200 0.173 0.000 1.151 70 S HN 0.148 nan 8.310 nan 0.000 0.485 71 E N 0.067 120.305 120.200 0.063 0.000 2.516 71 E HA 0.039 4.389 4.350 -0.001 0.000 0.199 71 E C 0.858 177.521 176.600 0.104 0.000 1.069 71 E CA 0.336 56.778 56.400 0.070 0.000 0.876 71 E CB -0.067 29.660 29.700 0.044 0.000 0.843 71 E HN 0.445 nan 8.360 nan 0.000 0.530 72 R N 1.045 121.621 120.500 0.126 0.000 2.507 72 R HA 0.104 4.444 4.340 -0.001 0.000 0.298 72 R C -0.435 175.946 176.300 0.134 0.000 0.999 72 R CA -0.178 56.004 56.100 0.136 0.000 1.082 72 R CB 0.377 30.763 30.300 0.143 0.000 1.246 72 R HN 0.020 nan 8.270 nan 0.000 0.553 73 D N 0.782 121.245 120.400 0.106 0.000 2.329 73 D HA 0.170 4.810 4.640 -0.001 0.000 0.246 73 D C 0.353 176.664 176.300 0.017 0.000 1.111 73 D CA -0.273 53.747 54.000 0.034 0.000 0.941 73 D CB 1.003 41.806 40.800 0.006 0.000 1.169 73 D HN -0.093 nan 8.370 nan 0.000 0.441 74 L N 0.522 121.709 121.223 -0.060 0.000 2.439 74 L HA 0.442 4.782 4.340 -0.001 0.000 0.269 74 L C 1.127 177.859 176.870 -0.230 0.000 1.179 74 L CA 0.005 54.742 54.840 -0.171 0.000 0.828 74 L CB 0.556 42.481 42.059 -0.223 0.000 1.106 74 L HN 0.360 nan 8.230 nan 0.000 0.467 75 G N 1.709 110.199 108.800 -0.516 0.000 2.630 75 G HA2 0.663 4.623 3.960 -0.001 0.000 0.296 75 G HA3 0.663 4.623 3.960 -0.001 0.000 0.296 75 G C -0.578 173.500 174.900 -1.369 0.000 1.285 75 G CA -0.288 44.267 45.100 -0.908 0.000 0.958 75 G HN 0.647 nan 8.290 nan 0.000 0.479 76 I N 0.086 120.009 120.570 -1.079 0.000 3.439 76 I HA 0.186 4.355 4.170 -0.001 0.000 0.321 76 I C 0.390 176.353 176.117 -0.258 0.000 1.435 76 I CA -0.576 60.318 61.300 -0.675 0.000 0.914 76 I CB 0.072 37.850 38.000 -0.370 0.000 1.807 76 I HN 0.699 nan 8.210 nan 0.000 0.681 77 W N 0.943 122.185 121.300 -0.097 0.000 3.256 77 W HA 0.488 5.147 4.660 -0.001 0.000 0.269 77 W C 0.392 176.982 176.519 0.119 0.000 1.310 77 W CA -0.288 57.065 57.345 0.013 0.000 1.673 77 W CB -0.413 29.043 29.460 -0.008 0.000 1.115 77 W HN 0.141 nan 8.180 nan 0.000 0.686 78 S N 0.321 116.082 115.700 0.101 0.000 2.549 78 S HA 0.213 4.682 4.470 -0.001 0.000 0.280 78 S C 0.403 174.990 174.600 -0.022 0.000 1.109 78 S CA -0.482 57.735 58.200 0.029 0.000 0.905 78 S CB 1.267 64.369 63.200 -0.162 0.000 1.081 78 S HN -0.025 nan 8.310 nan 0.000 0.477 79 D N 1.878 122.262 120.400 -0.027 0.000 2.309 79 D HA -0.033 4.607 4.640 -0.001 0.000 0.212 79 D C 0.794 177.044 176.300 -0.084 0.000 0.968 79 D CA 0.929 54.909 54.000 -0.032 0.000 0.882 79 D CB 0.034 40.825 40.800 -0.014 0.000 0.918 79 D HN 0.544 nan 8.370 nan 0.000 0.503 80 D N -0.675 119.616 120.400 -0.181 0.000 2.312 80 D HA -0.080 4.560 4.640 -0.001 0.000 0.211 80 D C 1.437 177.566 176.300 -0.285 0.000 0.964 80 D CA 0.664 54.521 54.000 -0.239 0.000 0.877 80 D CB -0.158 40.463 40.800 -0.298 0.000 0.924 80 D HN 0.468 nan 8.370 nan 0.000 0.515 81 H N -0.218 118.743 119.070 -0.183 0.000 2.502 81 H HA 0.139 4.694 4.556 -0.002 0.000 0.283 81 H C 2.130 177.386 175.328 -0.120 0.000 1.015 81 H CA 0.196 56.122 56.048 -0.203 0.000 1.298 81 H CB 0.293 29.866 29.762 -0.315 0.000 1.411 81 H HN 0.101 nan 8.280 nan 0.000 0.556 82 I N 0.599 121.176 120.570 0.012 0.000 2.127 82 I HA -0.328 3.841 4.170 -0.001 0.000 0.241 82 I C 2.709 178.825 176.117 -0.002 0.000 1.075 82 I CA 1.059 62.367 61.300 0.013 0.000 1.334 82 I CB -0.464 37.538 38.000 0.003 0.000 1.040 82 I HN 0.346 nan 8.210 nan 0.000 0.405 83 A N 1.222 124.029 122.820 -0.021 0.000 1.859 83 A HA -0.222 4.098 4.320 -0.001 0.000 0.217 83 A C 2.460 180.033 177.584 -0.019 0.000 1.198 83 A CA 2.390 54.413 52.037 -0.024 0.000 0.629 83 A CB -1.640 17.342 19.000 -0.030 0.000 0.830 83 A HN 0.487 nan 8.150 nan 0.000 0.446 84 G N -0.600 108.193 108.800 -0.013 0.000 2.418 84 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.217 84 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.217 84 G C 1.576 176.475 174.900 -0.003 0.000 1.158 84 G CA 1.049 46.148 45.100 -0.001 0.000 0.771 84 G HN 0.439 nan 8.290 nan 0.000 0.545 85 L N -0.234 120.993 121.223 0.007 0.000 2.056 85 L HA -0.014 4.326 4.340 -0.001 0.000 0.207 85 L C 2.915 179.733 176.870 -0.086 0.000 1.078 85 L CA 1.254 56.108 54.840 0.024 0.000 0.749 85 L CB -0.385 41.763 42.059 0.147 0.000 0.901 85 L HN 0.193 nan 8.230 nan 0.000 0.433 86 R N 0.515 120.971 120.500 -0.074 0.000 2.091 86 R HA -0.243 4.096 4.340 -0.001 0.000 0.238 86 R C 2.206 178.436 176.300 -0.117 0.000 1.136 86 R CA 1.953 57.982 56.100 -0.118 0.000 0.959 86 R CB -0.171 30.090 30.300 -0.066 0.000 0.856 86 R HN 0.395 nan 8.270 nan 0.000 0.437 87 E N 0.185 120.344 120.200 -0.068 0.000 2.051 87 E HA -0.226 4.123 4.350 -0.001 0.000 0.192 87 E C 2.008 178.577 176.600 -0.051 0.000 0.991 87 E CA 1.246 57.618 56.400 -0.047 0.000 0.799 87 E CB -0.108 29.583 29.700 -0.014 0.000 0.748 87 E HN 0.282 nan 8.360 nan 0.000 0.449 88 L N 0.604 121.797 121.223 -0.050 0.000 2.012 88 L HA -0.176 4.164 4.340 -0.001 0.000 0.210 88 L C 2.305 179.099 176.870 -0.126 0.000 1.073 88 L CA 1.444 56.261 54.840 -0.038 0.000 0.748 88 L CB -0.596 41.457 42.059 -0.011 0.000 0.891 88 L HN 0.064 nan 8.230 nan 0.000 0.431 89 V N 0.074 119.822 119.914 -0.276 0.000 2.287 89 V HA -0.258 3.862 4.120 -0.001 0.000 0.248 89 V C 2.620 178.592 176.094 -0.204 0.000 1.053 89 V CA 1.890 63.961 62.300 -0.382 0.000 1.027 89 V CB -1.693 29.781 31.823 -0.582 0.000 0.646 89 V HN 0.643 nan 8.190 nan 0.000 0.447 90 G N -0.269 108.441 108.800 -0.151 0.000 2.418 90 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.217 90 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.217 90 G C 1.440 176.291 174.900 -0.081 0.000 1.158 90 G CA 0.788 45.824 45.100 -0.107 0.000 0.771 90 G HN 0.392 nan 8.290 nan 0.000 0.545 91 L N 0.373 121.570 121.223 -0.043 0.000 2.191 91 L HA 0.005 4.344 4.340 -0.001 0.000 0.212 91 L C 2.897 179.818 176.870 0.085 0.000 1.103 91 L CA 0.777 55.629 54.840 0.019 0.000 0.769 91 L CB -0.520 41.573 42.059 0.057 0.000 0.908 91 L HN 0.131 nan 8.230 nan 0.000 0.438 92 V N -1.286 118.654 119.914 0.044 0.000 2.374 92 V HA -0.104 4.016 4.120 -0.001 0.000 0.241 92 V C 2.350 178.481 176.094 0.062 0.000 1.034 92 V CA 0.809 63.166 62.300 0.095 0.000 1.037 92 V CB -0.388 31.454 31.823 0.033 0.000 0.682 92 V HN 0.311 nan 8.190 nan 0.000 0.463 93 K N 0.323 120.706 120.400 -0.029 0.000 2.218 93 K HA -0.263 4.057 4.320 -0.001 0.000 0.205 93 K C 1.976 178.528 176.600 -0.079 0.000 1.046 93 K CA 1.434 57.694 56.287 -0.046 0.000 0.933 93 K CB -0.272 32.183 32.500 -0.075 0.000 0.728 93 K HN 0.533 nan 8.250 nan 0.000 0.454 94 E N 0.325 120.430 120.200 -0.159 0.000 2.219 94 E HA -0.188 4.162 4.350 -0.001 0.000 0.198 94 E C 1.016 177.361 176.600 -0.426 0.000 0.998 94 E CA 0.979 57.180 56.400 -0.332 0.000 0.818 94 E CB 0.117 29.520 29.700 -0.493 0.000 0.741 94 E HN 0.439 nan 8.360 nan 0.000 0.477 95 H N -2.110 116.932 119.070 -0.047 0.000 2.542 95 H HA 0.226 4.782 4.556 -0.001 0.000 0.283 95 H C 1.139 176.445 175.328 -0.037 0.000 1.059 95 H CA 0.644 56.658 56.048 -0.056 0.000 1.162 95 H CB 1.372 31.098 29.762 -0.059 0.000 1.539 95 H HN 0.331 nan 8.280 nan 0.000 0.543 96 G N 0.968 109.792 108.800 0.041 0.000 2.175 96 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.244 96 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.244 96 G C 0.494 175.430 174.900 0.060 0.000 0.982 96 G CA 0.086 45.209 45.100 0.038 0.000 0.641 96 G HN 0.658 nan 8.290 nan 0.000 0.527 97 A N 0.118 122.983 122.820 0.075 0.000 2.327 97 A HA 0.911 5.230 4.320 -0.001 0.000 0.283 97 A C 0.750 178.363 177.584 0.047 0.000 1.127 97 A CA 0.858 52.938 52.037 0.072 0.000 0.810 97 A CB 0.859 19.910 19.000 0.086 0.000 1.066 97 A HN 2.023 nan 8.150 nan 0.000 0.492 98 A N 1.793 124.641 122.820 0.047 0.000 2.340 98 A HA 0.623 4.943 4.320 -0.001 0.000 0.268 98 A C -0.094 177.508 177.584 0.029 0.000 1.100 98 A CA -0.301 51.758 52.037 0.037 0.000 0.803 98 A CB 0.249 19.280 19.000 0.051 0.000 1.043 98 A HN 1.083 nan 8.150 nan 0.000 0.488 99 I N 1.066 121.652 120.570 0.026 0.000 2.509 99 I HA 0.681 4.851 4.170 -0.001 0.000 0.293 99 I C 0.335 176.548 176.117 0.161 0.000 1.020 99 I CA -0.300 61.028 61.300 0.048 0.000 1.088 99 I CB 1.897 39.870 38.000 -0.045 0.000 1.267 99 I HN 0.727 nan 8.210 nan 0.000 0.430 100 G N 6.722 115.596 108.800 0.125 0.000 2.685 100 G HA2 0.702 4.662 3.960 -0.001 0.000 0.298 100 G HA3 0.702 4.662 3.960 -0.001 0.000 0.298 100 G C -1.835 172.987 174.900 -0.130 0.000 1.277 100 G CA -0.646 44.466 45.100 0.019 0.000 0.986 100 G HN 0.653 nan 8.290 nan 0.000 0.487 101 I N -0.882 119.410 120.570 -0.463 0.000 2.686 101 I HA 0.438 4.608 4.170 -0.001 0.000 0.295 101 I C -0.832 175.066 176.117 -0.365 0.000 1.114 101 I CA -0.859 60.088 61.300 -0.588 0.000 1.038 101 I CB 2.482 39.742 38.000 -1.234 0.000 1.238 101 I HN 0.477 nan 8.210 nan 0.000 0.420 102 Q N 7.584 127.250 119.800 -0.223 0.000 2.456 102 Q HA 0.416 4.755 4.340 -0.001 0.000 0.234 102 Q C -1.429 174.528 176.000 -0.073 0.000 1.061 102 Q CA -0.703 55.040 55.803 -0.101 0.000 0.896 102 Q CB 0.797 29.517 28.738 -0.030 0.000 1.233 102 Q HN 0.637 nan 8.270 nan 0.000 0.506 103 L N 3.079 124.268 121.223 -0.057 0.000 2.477 103 L HA 0.352 4.692 4.340 -0.001 0.000 0.272 103 L C 0.034 177.021 176.870 0.195 0.000 1.157 103 L CA -0.126 54.714 54.840 -0.000 0.000 0.889 103 L CB 0.369 42.469 42.059 0.069 0.000 1.158 103 L HN 0.621 nan 8.230 nan 0.000 0.473 104 A N 3.693 126.542 122.820 0.049 0.000 2.515 104 A HA 0.710 5.030 4.320 -0.001 0.000 0.296 104 A C -1.373 176.216 177.584 0.008 0.000 1.094 104 A CA -0.498 51.613 52.037 0.125 0.000 0.718 104 A CB 1.780 20.810 19.000 0.051 0.000 1.307 104 A HN 0.732 nan 8.150 nan 0.000 0.408 105 H N 1.095 120.176 119.070 0.019 0.000 3.096 105 H HA 0.534 5.089 4.556 -0.001 0.000 0.335 105 H C 0.424 175.721 175.328 -0.051 0.000 0.990 105 H CA 0.190 56.231 56.048 -0.011 0.000 1.393 105 H CB 1.902 31.760 29.762 0.160 0.000 1.742 105 H HN 0.772 nan 8.280 nan 0.000 0.501 106 A N 3.727 126.444 122.820 -0.171 0.000 2.119 106 A HA 0.178 4.497 4.320 -0.001 0.000 0.217 106 A C 1.693 179.444 177.584 0.278 0.000 1.153 106 A CA 1.269 53.232 52.037 -0.123 0.000 0.692 106 A CB -0.573 18.300 19.000 -0.212 0.000 0.799 106 A HN 1.150 nan 8.150 nan 0.000 0.458 107 G N 0.577 109.625 108.800 0.415 0.000 2.611 107 G HA2 -0.454 3.505 3.960 -0.001 0.000 0.301 107 G HA3 -0.454 3.505 3.960 -0.001 0.000 0.301 107 G C 0.995 176.007 174.900 0.187 0.000 1.233 107 G CA 1.267 46.567 45.100 0.334 0.000 0.993 107 G HN 1.191 nan 8.290 nan 0.000 0.553 108 R N 0.805 121.388 120.500 0.140 0.000 2.316 108 R HA 0.171 4.511 4.340 -0.001 0.000 0.202 108 R C 1.661 178.014 176.300 0.089 0.000 1.029 108 R CA 1.682 57.841 56.100 0.098 0.000 1.018 108 R CB -0.161 30.192 30.300 0.088 0.000 0.888 108 R HN 0.474 nan 8.270 nan 0.000 0.471 109 K N 1.002 121.464 120.400 0.103 0.000 2.372 109 K HA 0.108 4.428 4.320 -0.001 0.000 0.200 109 K C 0.010 176.646 176.600 0.060 0.000 1.022 109 K CA -0.125 56.175 56.287 0.021 0.000 1.125 109 K CB 0.917 33.396 32.500 -0.036 0.000 0.855 109 K HN 0.042 nan 8.250 nan 0.000 0.524 110 S N 1.228 116.959 115.700 0.052 0.000 2.533 110 S HA 0.020 4.490 4.470 -0.001 0.000 0.282 110 S C 0.637 175.234 174.600 -0.006 0.000 1.304 110 S CA -0.140 58.060 58.200 -0.001 0.000 1.063 110 S CB 0.674 63.849 63.200 -0.042 0.000 0.881 110 S HN 0.243 nan 8.310 nan 0.000 0.493 111 Q N 2.903 122.697 119.800 -0.010 0.000 2.188 111 Q HA 0.226 4.566 4.340 -0.001 0.000 0.212 111 Q C -0.431 175.557 176.000 -0.019 0.000 0.846 111 Q CA -0.252 55.543 55.803 -0.014 0.000 0.989 111 Q CB 0.723 29.451 28.738 -0.017 0.000 1.114 111 Q HN 0.510 nan 8.270 nan 0.000 0.488 112 V N 3.268 123.164 119.914 -0.030 0.000 2.572 112 V HA 0.100 4.220 4.120 -0.001 0.000 0.291 112 V C -1.963 174.108 176.094 -0.037 0.000 1.039 112 V CA -1.358 60.918 62.300 -0.040 0.000 1.055 112 V CB 0.447 32.227 31.823 -0.071 0.000 0.969 112 V HN 0.149 nan 8.190 nan 0.000 0.482 113 P HA 0.390 nan 4.420 nan 0.000 0.265 113 P C 0.439 177.718 177.300 -0.035 0.000 1.193 113 P CA 1.320 64.403 63.100 -0.028 0.000 0.765 113 P CB 0.340 32.026 31.700 -0.024 0.000 0.823 114 G N 1.442 110.225 108.800 -0.028 0.000 2.447 114 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.220 114 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.220 114 G C -0.841 174.043 174.900 -0.027 0.000 1.261 114 G CA -0.743 44.339 45.100 -0.030 0.000 1.000 114 G HN 0.667 nan 8.290 nan 0.000 0.515 115 E N 0.193 120.376 120.200 -0.028 0.000 2.384 115 E HA 0.436 4.786 4.350 -0.001 0.000 0.266 115 E C 0.490 177.079 176.600 -0.017 0.000 1.012 115 E CA -0.037 56.351 56.400 -0.020 0.000 0.901 115 E CB 0.229 29.916 29.700 -0.021 0.000 0.967 115 E HN 0.832 nan 8.360 nan 0.000 0.435 116 I N 2.531 123.100 120.570 -0.002 0.000 2.689 116 I HA 0.525 4.695 4.170 -0.001 0.000 0.299 116 I C -0.324 175.812 176.117 0.031 0.000 1.059 116 I CA -1.225 60.086 61.300 0.019 0.000 1.055 116 I CB 1.665 39.678 38.000 0.021 0.000 1.243 116 I HN 0.448 nan 8.210 nan 0.000 0.425 117 I N 2.295 122.907 120.570 0.070 0.000 2.750 117 I HA 1.035 5.205 4.170 -0.001 0.000 0.308 117 I C -0.304 175.826 176.117 0.022 0.000 1.016 117 I CA -0.633 60.688 61.300 0.035 0.000 1.098 117 I CB 1.872 39.888 38.000 0.028 0.000 1.279 117 I HN 0.931 nan 8.210 nan 0.000 0.454 118 A N 3.760 126.547 122.820 -0.056 0.000 2.586 118 A HA 0.684 5.004 4.320 -0.001 0.000 0.290 118 A C -2.638 174.769 177.584 -0.295 0.000 1.086 118 A CA -1.073 50.887 52.037 -0.128 0.000 0.665 118 A CB 0.743 19.692 19.000 -0.085 0.000 1.279 118 A HN 0.513 nan 8.150 nan 0.000 0.423 119 P HA -0.001 nan 4.420 nan 0.000 0.215 119 P C 0.464 177.512 177.300 -0.419 0.000 1.153 119 P CA 1.602 64.170 63.100 -0.887 0.000 0.853 119 P CB 0.204 31.160 31.700 -1.239 0.000 0.788 120 S N -1.895 113.631 115.700 -0.290 0.000 2.599 120 S HA 0.614 5.084 4.470 -0.001 0.000 0.294 120 S C -0.237 174.294 174.600 -0.115 0.000 1.094 120 S CA -0.573 57.524 58.200 -0.170 0.000 0.931 120 S CB 1.804 64.918 63.200 -0.143 0.000 1.093 120 S HN 0.015 nan 8.310 nan 0.000 0.488 121 A N 1.670 124.443 122.820 -0.080 0.000 3.074 121 A HA 0.509 4.828 4.320 -0.001 0.000 0.251 121 A C -0.348 177.211 177.584 -0.042 0.000 1.695 121 A CA -0.241 51.765 52.037 -0.053 0.000 1.343 121 A CB -0.970 18.005 19.000 -0.041 0.000 1.078 121 A HN 0.503 nan 8.150 nan 0.000 0.644 122 V N 1.816 121.704 119.914 -0.044 0.000 2.487 122 V HA 0.337 4.457 4.120 -0.001 0.000 0.298 122 V C -2.510 173.580 176.094 -0.007 0.000 1.028 122 V CA -1.879 60.401 62.300 -0.033 0.000 0.860 122 V CB 1.873 33.666 31.823 -0.050 0.000 0.991 122 V HN 0.430 nan 8.190 nan 0.000 0.427 123 P HA 0.185 nan 4.420 nan 0.000 0.272 123 P C 0.556 177.899 177.300 0.071 0.000 1.223 123 P CA -0.282 62.847 63.100 0.048 0.000 0.784 123 P CB 0.641 32.361 31.700 0.034 0.000 0.923 124 F N 2.031 121.975 119.950 -0.009 0.000 2.095 124 F HA -0.177 4.350 4.527 -0.001 0.000 0.298 124 F C 0.591 176.388 175.800 -0.006 0.000 1.104 124 F CA 2.118 60.114 58.000 -0.007 0.000 1.232 124 F CB -0.009 38.993 39.000 0.004 0.000 0.987 124 F HN 0.386 nan 8.300 nan 0.000 0.475 125 D N -1.832 118.572 120.400 0.006 0.000 2.759 125 D HA 0.116 4.756 4.640 -0.001 0.000 0.321 125 D C -0.293 176.014 176.300 0.011 0.000 1.267 125 D CA -0.034 53.912 54.000 -0.089 0.000 0.933 125 D CB -0.171 40.560 40.800 -0.115 0.000 1.431 125 D HN 0.047 nan 8.370 nan 0.000 0.504 126 D N -1.252 119.145 120.400 -0.005 0.000 2.378 126 D HA 0.027 4.666 4.640 -0.001 0.000 0.227 126 D C 0.489 176.805 176.300 0.026 0.000 1.012 126 D CA 0.291 54.295 54.000 0.007 0.000 0.905 126 D CB -0.138 40.660 40.800 -0.004 0.000 0.895 126 D HN 0.152 nan 8.370 nan 0.000 0.532 127 S N -1.107 114.624 115.700 0.051 0.000 2.559 127 S HA 0.185 4.654 4.470 -0.001 0.000 0.226 127 S C 0.327 174.967 174.600 0.067 0.000 1.000 127 S CA -0.524 57.709 58.200 0.054 0.000 0.948 127 S CB 0.525 63.760 63.200 0.059 0.000 0.870 127 S HN 0.110 nan 8.310 nan 0.000 0.497 128 S N 3.093 118.848 115.700 0.092 0.000 2.549 128 S HA 0.555 5.025 4.470 -0.001 0.000 0.297 128 S C -2.634 172.003 174.600 0.063 0.000 1.115 128 S CA -1.154 57.103 58.200 0.095 0.000 1.059 128 S CB 1.063 64.368 63.200 0.174 0.000 1.046 128 S HN 0.067 nan 8.310 nan 0.000 0.506 129 P HA 0.155 nan 4.420 nan 0.000 0.269 129 P C -0.617 176.702 177.300 0.031 0.000 1.209 129 P CA -0.173 62.944 63.100 0.028 0.000 0.776 129 P CB 0.122 31.833 31.700 0.018 0.000 0.876 130 T N 4.724 119.288 114.554 0.018 0.000 2.814 130 T HA 0.273 4.623 4.350 -0.001 0.000 0.297 130 T C -1.920 172.784 174.700 0.006 0.000 0.956 130 T CA -0.750 61.356 62.100 0.011 0.000 1.123 130 T CB -0.190 68.678 68.868 0.001 0.000 0.902 130 T HN 0.367 nan 8.240 nan 0.000 0.528 131 P HA 0.243 nan 4.420 nan 0.000 0.276 131 P C -0.404 176.885 177.300 -0.018 0.000 1.244 131 P CA -0.792 62.308 63.100 -0.001 0.000 0.801 131 P CB 0.821 32.521 31.700 0.001 0.000 1.006 132 K N 1.448 121.836 120.400 -0.019 0.000 2.298 132 K HA 0.067 4.387 4.320 -0.001 0.000 0.280 132 K C 0.060 176.630 176.600 -0.049 0.000 1.032 132 K CA -0.288 55.982 56.287 -0.029 0.000 0.958 132 K CB 0.431 32.918 32.500 -0.022 0.000 0.978 132 K HN 0.446 nan 8.250 nan 0.000 0.472 133 E N 5.231 125.397 120.200 -0.057 0.000 2.265 133 E HA -0.001 4.348 4.350 -0.001 0.000 0.272 133 E C -0.424 176.129 176.600 -0.077 0.000 1.067 133 E CA -0.172 56.179 56.400 -0.081 0.000 0.900 133 E CB 0.490 30.147 29.700 -0.070 0.000 1.017 133 E HN 0.481 nan 8.360 nan 0.000 0.431 134 M N 3.789 123.327 119.600 -0.103 0.000 2.248 134 M HA 0.032 4.512 4.480 -0.001 0.000 0.345 134 M C 0.701 176.954 176.300 -0.079 0.000 1.243 134 M CA 0.145 55.392 55.300 -0.088 0.000 1.090 134 M CB 0.616 33.156 32.600 -0.100 0.000 1.683 134 M HN 0.593 nan 8.290 nan 0.000 0.450 135 T N -0.301 114.217 114.554 -0.059 0.000 2.810 135 T HA 0.284 4.634 4.350 -0.001 0.000 0.277 135 T C 0.964 175.628 174.700 -0.060 0.000 0.973 135 T CA -0.815 61.259 62.100 -0.044 0.000 0.949 135 T CB 1.142 69.996 68.868 -0.023 0.000 1.075 135 T HN 0.601 nan 8.240 nan 0.000 0.537 136 K N 0.546 120.930 120.400 -0.027 0.000 2.032 136 K HA 0.019 4.339 4.320 -0.001 0.000 0.209 136 K C 2.530 179.119 176.600 -0.018 0.000 1.048 136 K CA 1.793 58.071 56.287 -0.014 0.000 0.927 136 K CB -1.133 31.397 32.500 0.050 0.000 0.712 136 K HN 0.732 nan 8.250 nan 0.000 0.441 137 A N 1.120 123.938 122.820 -0.003 0.000 1.902 137 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 137 A C 1.732 179.312 177.584 -0.005 0.000 1.181 137 A CA 2.114 54.153 52.037 0.004 0.000 0.623 137 A CB -0.699 18.305 19.000 0.007 0.000 0.818 137 A HN 0.321 nan 8.150 nan 0.000 0.443 138 D N 0.129 120.515 120.400 -0.024 0.000 2.104 138 D HA -0.160 4.480 4.640 -0.001 0.000 0.194 138 D C 1.872 178.151 176.300 -0.035 0.000 0.994 138 D CA 1.407 55.389 54.000 -0.029 0.000 0.830 138 D CB -0.373 40.399 40.800 -0.047 0.000 0.959 138 D HN 0.547 nan 8.370 nan 0.000 0.452 139 I N 1.185 121.704 120.570 -0.085 0.000 2.179 139 I HA -0.221 3.948 4.170 -0.001 0.000 0.242 139 I C 2.280 178.429 176.117 0.053 0.000 1.088 139 I CA 1.021 62.261 61.300 -0.101 0.000 1.357 139 I CB -0.137 37.653 38.000 -0.350 0.000 1.051 139 I HN -0.091 nan 8.210 nan 0.000 0.409 140 E N 0.746 120.965 120.200 0.032 0.000 2.150 140 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 140 E C 1.996 178.633 176.600 0.062 0.000 0.985 140 E CA 0.978 57.413 56.400 0.058 0.000 0.814 140 E CB -0.247 29.484 29.700 0.052 0.000 0.752 140 E HN 0.551 nan 8.360 nan 0.000 0.466 141 E N 0.192 120.423 120.200 0.051 0.000 2.051 141 E HA -0.123 4.227 4.350 -0.001 0.000 0.192 141 E C 1.993 178.644 176.600 0.084 0.000 0.991 141 E CA 1.624 58.056 56.400 0.054 0.000 0.799 141 E CB -0.046 29.676 29.700 0.036 0.000 0.748 141 E HN 0.196 nan 8.360 nan 0.000 0.449 142 T N 0.782 115.404 114.554 0.113 0.000 2.777 142 T HA -0.110 4.240 4.350 -0.001 0.000 0.266 142 T C 2.116 176.985 174.700 0.282 0.000 1.040 142 T CA 0.909 63.123 62.100 0.190 0.000 1.141 142 T CB -0.207 68.788 68.868 0.212 0.000 0.868 142 T HN -0.029 nan 8.240 nan 0.000 0.444 143 V N 1.598 121.627 119.914 0.192 0.000 2.343 143 V HA -0.192 3.928 4.120 -0.001 0.000 0.247 143 V C 2.688 178.848 176.094 0.111 0.000 1.051 143 V CA 1.753 64.099 62.300 0.076 0.000 1.036 143 V CB -0.666 31.141 31.823 -0.028 0.000 0.654 143 V HN 0.360 nan 8.190 nan 0.000 0.451 144 Q N 0.475 120.332 119.800 0.094 0.000 2.119 144 Q HA -0.086 4.254 4.340 -0.001 0.000 0.201 144 Q C 2.123 178.172 176.000 0.082 0.000 0.972 144 Q CA 1.974 57.822 55.803 0.075 0.000 0.847 144 Q CB -0.585 28.189 28.738 0.059 0.000 0.903 144 Q HN 0.589 nan 8.270 nan 0.000 0.433 145 A N -0.626 122.246 122.820 0.087 0.000 1.902 145 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 145 A C 1.891 179.465 177.584 -0.018 0.000 1.181 145 A CA 1.406 53.462 52.037 0.032 0.000 0.623 145 A CB -0.932 18.073 19.000 0.009 0.000 0.818 145 A HN 0.469 nan 8.150 nan 0.000 0.443 146 F N -0.159 119.788 119.950 -0.005 0.000 2.134 146 F HA -0.177 4.348 4.527 -0.002 0.000 0.299 146 F C 2.672 178.441 175.800 -0.052 0.000 1.097 146 F CA 1.916 59.890 58.000 -0.043 0.000 1.264 146 F CB -0.310 38.633 39.000 -0.096 0.000 1.001 146 F HN 0.391 nan 8.300 nan 0.000 0.479 147 Q N 0.393 120.279 119.800 0.143 0.000 2.084 147 Q HA -0.213 4.127 4.340 -0.001 0.000 0.202 147 Q C 1.921 177.950 176.000 0.048 0.000 0.978 147 Q CA 1.749 57.599 55.803 0.079 0.000 0.844 147 Q CB -0.130 28.647 28.738 0.064 0.000 0.898 147 Q HN 0.281 nan 8.270 nan 0.000 0.426 148 N N 0.213 118.937 118.700 0.040 0.000 2.149 148 N HA -0.131 4.608 4.740 -0.001 0.000 0.188 148 N C 1.669 177.176 175.510 -0.006 0.000 1.019 148 N CA 1.416 54.481 53.050 0.026 0.000 0.857 148 N CB -0.797 37.712 38.487 0.036 0.000 0.997 148 N HN 0.431 nan 8.380 nan 0.000 0.426 149 G N 0.593 109.370 108.800 -0.039 0.000 2.433 149 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.216 149 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.216 149 G C 1.666 176.493 174.900 -0.122 0.000 1.186 149 G CA 1.281 46.320 45.100 -0.102 0.000 0.779 149 G HN 0.451 nan 8.290 nan 0.000 0.543 150 A N 0.469 123.231 122.820 -0.098 0.000 1.908 150 A HA -0.065 4.254 4.320 -0.001 0.000 0.218 150 A C 2.341 179.879 177.584 -0.075 0.000 1.181 150 A CA 1.920 53.863 52.037 -0.157 0.000 0.627 150 A CB -0.490 18.456 19.000 -0.089 0.000 0.818 150 A HN 0.359 nan 8.150 nan 0.000 0.445 151 R N -0.621 119.881 120.500 0.003 0.000 2.083 151 R HA -0.141 4.199 4.340 -0.001 0.000 0.237 151 R C 2.472 178.794 176.300 0.037 0.000 1.137 151 R CA 1.809 57.938 56.100 0.049 0.000 0.951 151 R CB -0.218 30.111 30.300 0.049 0.000 0.851 151 R HN 0.542 nan 8.270 nan 0.000 0.434 152 R N -0.343 120.159 120.500 0.003 0.000 2.075 152 R HA -0.054 4.285 4.340 -0.001 0.000 0.232 152 R C 2.319 178.636 176.300 0.029 0.000 1.126 152 R CA 1.299 57.405 56.100 0.010 0.000 0.963 152 R CB -0.316 29.977 30.300 -0.011 0.000 0.858 152 R HN 0.245 nan 8.270 nan 0.000 0.435 153 A N 1.570 124.365 122.820 -0.041 0.000 1.883 153 A HA -0.249 4.071 4.320 -0.001 0.000 0.217 153 A C 2.069 179.736 177.584 0.138 0.000 1.186 153 A CA 1.715 53.742 52.037 -0.015 0.000 0.624 153 A CB -0.431 18.335 19.000 -0.390 0.000 0.822 153 A HN 0.266 nan 8.150 nan 0.000 0.444 154 K N -0.512 119.924 120.400 0.060 0.000 2.057 154 K HA -0.220 4.099 4.320 -0.001 0.000 0.207 154 K C 1.990 178.699 176.600 0.183 0.000 1.049 154 K CA 1.763 58.195 56.287 0.242 0.000 0.931 154 K CB -0.153 32.585 32.500 0.396 0.000 0.714 154 K HN 0.397 nan 8.250 nan 0.000 0.440 155 E N 0.275 120.548 120.200 0.121 0.000 2.118 155 E HA -0.138 4.212 4.350 -0.001 0.000 0.195 155 E C 1.551 178.187 176.600 0.059 0.000 0.992 155 E CA 1.497 57.944 56.400 0.079 0.000 0.804 155 E CB -0.153 29.581 29.700 0.056 0.000 0.741 155 E HN 0.440 nan 8.360 nan 0.000 0.458 156 A N -0.986 121.882 122.820 0.080 0.000 2.119 156 A HA 0.247 4.566 4.320 -0.001 0.000 0.217 156 A C 1.785 179.317 177.584 -0.087 0.000 1.153 156 A CA 1.176 53.224 52.037 0.018 0.000 0.692 156 A CB -0.382 18.674 19.000 0.093 0.000 0.799 156 A HN 0.484 nan 8.150 nan 0.000 0.458 157 G N -2.529 106.265 108.800 -0.011 0.000 2.154 157 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.186 157 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.186 157 G C -0.031 174.829 174.900 -0.068 0.000 1.000 157 G CA -0.220 44.853 45.100 -0.045 0.000 0.664 157 G HN 0.244 nan 8.290 nan 0.000 0.513 158 F N 1.428 121.373 119.950 -0.008 0.000 2.553 158 F HA 0.304 4.829 4.527 -0.003 0.000 0.356 158 F C 1.569 177.423 175.800 0.091 0.000 1.142 158 F CA 0.682 58.657 58.000 -0.042 0.000 1.322 158 F CB 0.640 39.534 39.000 -0.178 0.000 1.126 158 F HN 0.009 nan 8.300 nan 0.000 0.599 159 D N 0.847 121.410 120.400 0.271 0.000 2.262 159 D HA 0.068 4.707 4.640 -0.001 0.000 0.212 159 D C 0.083 176.605 176.300 0.369 0.000 0.964 159 D CA 1.043 55.213 54.000 0.282 0.000 0.875 159 D CB 0.385 41.267 40.800 0.137 0.000 0.996 159 D HN 0.077 nan 8.370 nan 0.000 0.497 160 V N 1.307 121.313 119.914 0.154 0.000 2.823 160 V HA 0.428 4.547 4.120 -0.001 0.000 0.312 160 V C -0.270 175.662 176.094 -0.270 0.000 1.072 160 V CA -0.781 61.509 62.300 -0.016 0.000 0.937 160 V CB 2.969 34.592 31.823 -0.333 0.000 1.013 160 V HN -0.089 nan 8.190 nan 0.000 0.430 161 I N 2.677 123.035 120.570 -0.353 0.000 2.465 161 I HA 0.508 4.678 4.170 -0.001 0.000 0.291 161 I C -0.368 175.609 176.117 -0.234 0.000 1.014 161 I CA -0.375 60.639 61.300 -0.476 0.000 1.093 161 I CB 2.075 39.584 38.000 -0.818 0.000 1.267 161 I HN 0.685 nan 8.210 nan 0.000 0.431 162 E N 6.683 126.783 120.200 -0.167 0.000 2.199 162 E HA 0.531 4.880 4.350 -0.001 0.000 0.269 162 E C -1.291 175.321 176.600 0.019 0.000 0.899 162 E CA -0.729 55.679 56.400 0.014 0.000 0.772 162 E CB 1.916 31.668 29.700 0.087 0.000 1.155 162 E HN 0.487 nan 8.360 nan 0.000 0.408 163 I N 3.890 124.495 120.570 0.058 0.000 2.315 163 I HA 0.087 4.257 4.170 -0.001 0.000 0.291 163 I C -0.032 176.159 176.117 0.123 0.000 1.006 163 I CA -0.664 60.675 61.300 0.065 0.000 1.265 163 I CB 0.697 38.665 38.000 -0.054 0.000 1.387 163 I HN 0.472 nan 8.210 nan 0.000 0.475 164 H N 7.088 126.219 119.070 0.102 0.000 3.067 164 H HA 0.322 4.878 4.556 -0.001 0.000 0.265 164 H C 0.209 175.610 175.328 0.122 0.000 1.234 164 H CA -0.490 55.629 56.048 0.117 0.000 1.452 164 H CB 0.887 30.747 29.762 0.163 0.000 1.527 164 H HN 0.689 nan 8.280 nan 0.000 0.486 165 A N 3.768 126.774 122.820 0.309 0.000 2.545 165 A HA 0.605 4.925 4.320 -0.001 0.000 0.277 165 A C 0.682 178.382 177.584 0.194 0.000 1.301 165 A CA 0.317 52.466 52.037 0.187 0.000 0.935 165 A CB -0.010 19.036 19.000 0.077 0.000 1.093 165 A HN 0.657 nan 8.150 nan 0.000 0.519 166 A N -1.549 121.447 122.820 0.293 0.000 2.548 166 A HA 0.673 4.993 4.320 -0.001 0.000 0.262 166 A C 0.313 177.951 177.584 0.089 0.000 1.271 166 A CA -0.222 51.875 52.037 0.100 0.000 0.839 166 A CB 0.005 18.924 19.000 -0.135 0.000 1.381 166 A HN 0.713 nan 8.150 nan 0.000 0.468 167 H N -1.127 117.989 119.070 0.076 0.000 2.741 167 H HA -0.182 4.374 4.556 -0.000 0.000 0.305 167 H C 1.228 176.275 175.328 -0.469 0.000 1.169 167 H CA 1.139 57.102 56.048 -0.141 0.000 1.144 167 H CB -1.443 28.270 29.762 -0.083 0.000 1.397 167 H HN 2.221 nan 8.280 nan 0.000 0.409 168 G N -1.584 107.160 108.800 -0.095 0.000 2.187 168 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.261 168 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.261 168 G C 0.034 174.866 174.900 -0.115 0.000 1.000 168 G CA 0.791 45.852 45.100 -0.066 0.000 0.718 168 G HN 0.538 nan 8.290 nan 0.000 0.519 169 Y N -1.466 118.871 120.300 0.061 0.000 2.286 169 Y HA 0.548 5.098 4.550 -0.001 0.000 0.347 169 Y C 1.736 177.709 175.900 0.122 0.000 1.351 169 Y CA -0.790 57.334 58.100 0.040 0.000 1.640 169 Y CB -0.296 38.111 38.460 -0.088 0.000 1.560 169 Y HN 0.033 nan 8.280 nan 0.000 0.574 170 L N 0.836 122.293 121.223 0.390 0.000 1.976 170 L HA -0.294 4.046 4.340 -0.001 0.000 0.223 170 L C 1.925 179.033 176.870 0.398 0.000 1.081 170 L CA 1.925 56.965 54.840 0.334 0.000 0.784 170 L CB -1.053 41.190 42.059 0.307 0.000 0.896 170 L HN 0.731 nan 8.230 nan 0.000 0.438 171 I N -0.729 120.087 120.570 0.411 0.000 2.163 171 I HA -0.361 3.808 4.170 -0.001 0.000 0.243 171 I C 2.383 178.688 176.117 0.313 0.000 1.085 171 I CA 1.961 63.496 61.300 0.391 0.000 1.347 171 I CB -0.612 37.480 38.000 0.154 0.000 1.044 171 I HN 0.531 nan 8.210 nan 0.000 0.408 172 N N 0.726 119.574 118.700 0.246 0.000 2.149 172 N HA -0.232 4.508 4.740 -0.001 0.000 0.188 172 N C 1.704 177.326 175.510 0.187 0.000 1.019 172 N CA 1.140 54.312 53.050 0.204 0.000 0.857 172 N CB 0.097 38.676 38.487 0.155 0.000 0.997 172 N HN 0.393 nan 8.380 nan 0.000 0.426 173 E N -0.657 119.650 120.200 0.178 0.000 2.204 173 E HA -0.146 4.204 4.350 -0.001 0.000 0.194 173 E C 1.290 177.887 176.600 -0.005 0.000 0.989 173 E CA 0.786 57.227 56.400 0.069 0.000 0.824 173 E CB -0.030 29.681 29.700 0.019 0.000 0.756 173 E HN 0.432 nan 8.360 nan 0.000 0.477 174 F N 0.048 120.004 119.950 0.011 0.000 2.293 174 F HA -0.093 4.434 4.527 0.001 0.000 0.297 174 F C 1.843 177.662 175.800 0.032 0.000 1.089 174 F CA 0.446 58.446 58.000 0.001 0.000 1.377 174 F CB 0.088 39.097 39.000 0.016 0.000 1.051 174 F HN 0.029 nan 8.300 nan 0.000 0.511 175 L N -0.937 120.417 121.223 0.219 0.000 2.109 175 L HA -0.035 4.305 4.340 -0.001 0.000 0.207 175 L C 1.315 178.264 176.870 0.131 0.000 1.086 175 L CA 1.088 56.008 54.840 0.133 0.000 0.760 175 L CB -0.929 41.215 42.059 0.141 0.000 0.910 175 L HN -0.062 nan 8.230 nan 0.000 0.437 176 S N -0.682 115.087 115.700 0.116 0.000 2.499 176 S HA 0.274 4.744 4.470 -0.001 0.000 0.279 176 S C -1.696 172.921 174.600 0.029 0.000 1.219 176 S CA -1.348 56.900 58.200 0.081 0.000 1.062 176 S CB 1.187 64.435 63.200 0.080 0.000 0.978 176 S HN -0.067 nan 8.310 nan 0.000 0.489 177 P HA -0.037 nan 4.420 nan 0.000 0.220 177 P C 1.272 178.546 177.300 -0.042 0.000 1.148 177 P CA 0.413 63.509 63.100 -0.007 0.000 0.803 177 P CB 0.086 31.787 31.700 0.002 0.000 0.782 178 L N -0.209 120.977 121.223 -0.062 0.000 2.079 178 L HA -0.167 4.172 4.340 -0.001 0.000 0.210 178 L C 2.156 178.968 176.870 -0.095 0.000 1.081 178 L CA 2.351 57.119 54.840 -0.120 0.000 0.752 178 L CB -1.710 40.246 42.059 -0.172 0.000 0.896 178 L HN 0.105 nan 8.230 nan 0.000 0.433 179 S N -3.055 112.605 115.700 -0.068 0.000 2.514 179 S HA 0.138 4.608 4.470 -0.001 0.000 0.223 179 S C 0.931 175.459 174.600 -0.120 0.000 1.046 179 S CA -0.337 57.817 58.200 -0.076 0.000 0.914 179 S CB -0.114 63.060 63.200 -0.043 0.000 0.807 179 S HN 0.323 nan 8.310 nan 0.000 0.497 180 N N 2.247 120.880 118.700 -0.111 0.000 2.462 180 N HA 0.280 5.020 4.740 -0.001 0.000 0.242 180 N C -0.047 175.410 175.510 -0.088 0.000 1.010 180 N CA -0.268 52.694 53.050 -0.147 0.000 0.939 180 N CB 0.478 38.896 38.487 -0.114 0.000 1.127 180 N HN 0.167 nan 8.380 nan 0.000 0.509 181 R N 2.722 123.164 120.500 -0.097 0.000 2.577 181 R HA 0.217 4.556 4.340 -0.001 0.000 0.344 181 R C 0.097 176.369 176.300 -0.047 0.000 1.037 181 R CA -0.338 55.727 56.100 -0.059 0.000 1.102 181 R CB 0.391 30.657 30.300 -0.056 0.000 1.313 181 R HN 0.398 nan 8.270 nan 0.000 0.561 182 R N 0.952 121.420 120.500 -0.055 0.000 2.734 182 R HA 0.047 4.387 4.340 -0.001 0.000 0.266 182 R C 0.823 177.132 176.300 0.016 0.000 1.044 182 R CA 0.525 56.612 56.100 -0.021 0.000 1.128 182 R CB 0.539 30.837 30.300 -0.004 0.000 1.010 182 R HN 0.163 nan 8.270 nan 0.000 0.461 183 Q N 0.408 120.224 119.800 0.027 0.000 2.164 183 Q HA 0.013 4.352 4.340 -0.001 0.000 0.226 183 Q C -0.428 175.600 176.000 0.047 0.000 0.813 183 Q CA -0.205 55.616 55.803 0.030 0.000 0.978 183 Q CB 0.743 29.491 28.738 0.016 0.000 1.149 183 Q HN 0.632 nan 8.270 nan 0.000 0.489 184 D N 0.515 120.961 120.400 0.077 0.000 2.425 184 D HA -0.097 4.542 4.640 -0.001 0.000 0.274 184 D C 1.026 177.382 176.300 0.093 0.000 1.242 184 D CA -0.168 53.892 54.000 0.099 0.000 1.060 184 D CB 0.280 41.175 40.800 0.158 0.000 1.112 184 D HN -0.006 nan 8.370 nan 0.000 0.561 185 E N -0.876 119.360 120.200 0.059 0.000 2.516 185 E HA -0.162 4.188 4.350 -0.001 0.000 0.199 185 E C 0.432 176.936 176.600 -0.160 0.000 1.069 185 E CA 0.449 56.805 56.400 -0.073 0.000 0.876 185 E CB -0.606 28.997 29.700 -0.162 0.000 0.843 185 E HN 0.548 nan 8.360 nan 0.000 0.530 186 Y N 0.536 120.892 120.300 0.094 0.000 2.485 186 Y HA 0.425 4.974 4.550 -0.002 0.000 0.260 186 Y C 1.122 177.109 175.900 0.146 0.000 1.173 186 Y CA 0.125 58.319 58.100 0.155 0.000 1.252 186 Y CB 1.276 39.883 38.460 0.244 0.000 1.123 186 Y HN 0.138 nan 8.280 nan 0.000 0.524 187 G N -2.475 106.433 108.800 0.180 0.000 2.645 187 G HA2 0.440 4.400 3.960 -0.001 0.000 0.292 187 G HA3 0.440 4.400 3.960 -0.001 0.000 0.292 187 G C 0.266 175.208 174.900 0.069 0.000 1.415 187 G CA -0.350 44.818 45.100 0.114 0.000 0.785 187 G HN 0.288 nan 8.290 nan 0.000 0.483 188 G N -1.547 107.283 108.800 0.050 0.000 2.143 188 G HA2 0.224 4.184 3.960 -0.001 0.000 0.248 188 G HA3 0.224 4.184 3.960 -0.001 0.000 0.248 188 G C 0.368 175.289 174.900 0.035 0.000 0.991 188 G CA 1.430 46.550 45.100 0.034 0.000 0.689 188 G HN 2.290 nan 8.290 nan 0.000 0.522 189 S N -1.391 114.340 115.700 0.052 0.000 2.578 189 S HA 0.630 5.099 4.470 -0.001 0.000 0.285 189 S C -1.847 172.807 174.600 0.089 0.000 1.126 189 S CA 0.089 58.320 58.200 0.052 0.000 0.878 189 S CB 1.313 64.537 63.200 0.039 0.000 1.091 189 S HN -0.105 nan 8.310 nan 0.000 0.450 190 P HA -0.117 nan 4.420 nan 0.000 0.216 190 P C 1.357 178.815 177.300 0.263 0.000 1.153 190 P CA 1.439 64.634 63.100 0.159 0.000 0.858 190 P CB 0.103 31.812 31.700 0.015 0.000 0.789 191 E N -0.666 119.625 120.200 0.151 0.000 2.077 191 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 191 E C 1.641 178.330 176.600 0.147 0.000 0.989 191 E CA 1.224 57.710 56.400 0.143 0.000 0.800 191 E CB -0.357 29.379 29.700 0.060 0.000 0.746 191 E HN 0.078 nan 8.360 nan 0.000 0.452 192 N N 0.526 119.287 118.700 0.101 0.000 2.142 192 N HA -0.083 4.657 4.740 -0.001 0.000 0.186 192 N C 1.681 177.275 175.510 0.140 0.000 1.023 192 N CA 0.924 54.017 53.050 0.072 0.000 0.852 192 N CB -0.181 38.337 38.487 0.051 0.000 0.998 192 N HN 0.139 nan 8.380 nan 0.000 0.424 193 R N -0.884 119.720 120.500 0.172 0.000 2.189 193 R HA -0.085 4.255 4.340 -0.001 0.000 0.223 193 R C 1.394 177.778 176.300 0.141 0.000 1.092 193 R CA 0.671 56.889 56.100 0.197 0.000 0.989 193 R CB -0.184 30.221 30.300 0.175 0.000 0.876 193 R HN 0.372 nan 8.270 nan 0.000 0.457 194 Y N 0.915 121.175 120.300 -0.066 0.000 2.519 194 Y HA -0.005 4.544 4.550 -0.001 0.000 0.287 194 Y C 2.291 178.125 175.900 -0.111 0.000 1.128 194 Y CA 0.563 58.501 58.100 -0.270 0.000 1.282 194 Y CB 0.006 38.243 38.460 -0.371 0.000 1.027 194 Y HN -0.158 nan 8.280 nan 0.000 0.551 195 R N -0.441 120.070 120.500 0.018 0.000 2.096 195 R HA -0.262 4.077 4.340 -0.001 0.000 0.240 195 R C 2.041 178.297 176.300 -0.073 0.000 1.139 195 R CA 2.159 58.236 56.100 -0.038 0.000 0.952 195 R CB -0.825 29.394 30.300 -0.134 0.000 0.854 195 R HN 0.438 nan 8.270 nan 0.000 0.436 196 F N 1.123 120.965 119.950 -0.180 0.000 2.095 196 F HA -0.225 4.302 4.527 0.001 0.000 0.298 196 F C 1.944 177.464 175.800 -0.467 0.000 1.104 196 F CA 1.553 59.318 58.000 -0.392 0.000 1.232 196 F CB -0.702 37.702 39.000 -0.994 0.000 0.987 196 F HN 0.114 nan 8.300 nan 0.000 0.475 197 L N 0.788 121.644 121.223 -0.611 0.000 2.012 197 L HA -0.015 4.325 4.340 -0.001 0.000 0.210 197 L C 2.487 178.924 176.870 -0.721 0.000 1.073 197 L CA 2.324 56.714 54.840 -0.750 0.000 0.748 197 L CB -1.678 39.932 42.059 -0.748 0.000 0.891 197 L HN 0.222 nan 8.230 nan 0.000 0.431 198 G N -1.141 107.180 108.800 -0.799 0.000 2.469 198 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.220 198 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.220 198 G C 1.438 176.184 174.900 -0.256 0.000 1.136 198 G CA 0.941 45.797 45.100 -0.406 0.000 0.759 198 G HN 0.582 nan 8.290 nan 0.000 0.562 199 E N -0.123 119.901 120.200 -0.293 0.000 2.072 199 E HA -0.047 4.303 4.350 -0.001 0.000 0.190 199 E C 2.754 179.174 176.600 -0.301 0.000 0.982 199 E CA 0.756 57.021 56.400 -0.225 0.000 0.803 199 E CB -0.143 29.462 29.700 -0.159 0.000 0.755 199 E HN 0.296 nan 8.360 nan 0.000 0.453 200 V N 1.825 121.422 119.914 -0.528 0.000 2.287 200 V HA -0.280 3.840 4.120 -0.001 0.000 0.248 200 V C 2.281 178.180 176.094 -0.326 0.000 1.053 200 V CA 1.630 63.594 62.300 -0.560 0.000 1.027 200 V CB -0.426 30.814 31.823 -0.971 0.000 0.646 200 V HN 0.260 nan 8.190 nan 0.000 0.447 201 I N -0.125 120.277 120.570 -0.280 0.000 2.226 201 I HA -0.229 3.941 4.170 -0.001 0.000 0.245 201 I C 2.322 178.403 176.117 -0.059 0.000 1.100 201 I CA 1.608 62.828 61.300 -0.133 0.000 1.374 201 I CB -0.532 37.413 38.000 -0.091 0.000 1.057 201 I HN 0.312 nan 8.210 nan 0.000 0.413 202 D N 1.133 121.490 120.400 -0.071 0.000 2.104 202 D HA -0.166 4.473 4.640 -0.001 0.000 0.194 202 D C 2.278 178.571 176.300 -0.013 0.000 0.994 202 D CA 1.701 55.684 54.000 -0.027 0.000 0.830 202 D CB -0.232 40.550 40.800 -0.031 0.000 0.959 202 D HN 0.339 nan 8.370 nan 0.000 0.452 203 A N 0.527 123.325 122.820 -0.038 0.000 1.908 203 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 203 A C 2.556 180.158 177.584 0.030 0.000 1.181 203 A CA 1.426 53.459 52.037 -0.007 0.000 0.627 203 A CB -0.739 18.248 19.000 -0.022 0.000 0.818 203 A HN 0.164 nan 8.150 nan 0.000 0.445 204 V N -0.014 119.916 119.914 0.026 0.000 2.307 204 V HA -0.186 3.933 4.120 -0.001 0.000 0.245 204 V C 2.561 178.749 176.094 0.156 0.000 1.045 204 V CA 1.812 64.160 62.300 0.081 0.000 1.024 204 V CB -0.743 31.111 31.823 0.052 0.000 0.651 204 V HN 0.457 nan 8.190 nan 0.000 0.449 205 R N -0.074 120.499 120.500 0.123 0.000 2.241 205 R HA -0.161 4.178 4.340 -0.001 0.000 0.224 205 R C 2.089 178.442 176.300 0.089 0.000 1.101 205 R CA 0.993 57.167 56.100 0.123 0.000 0.995 205 R CB -0.332 30.014 30.300 0.076 0.000 0.870 205 R HN 0.651 nan 8.270 nan 0.000 0.463 206 E N 0.506 120.753 120.200 0.079 0.000 2.285 206 E HA -0.088 4.261 4.350 -0.001 0.000 0.194 206 E C 1.240 177.885 176.600 0.076 0.000 0.997 206 E CA 0.837 57.272 56.400 0.060 0.000 0.845 206 E CB 0.455 30.182 29.700 0.045 0.000 0.782 206 E HN 0.198 nan 8.360 nan 0.000 0.491 207 V N -3.027 116.960 119.914 0.121 0.000 3.330 207 V HA 0.312 4.432 4.120 -0.001 0.000 0.309 207 V C -0.315 175.931 176.094 0.253 0.000 1.481 207 V CA -0.840 61.546 62.300 0.144 0.000 1.068 207 V CB 0.169 32.068 31.823 0.126 0.000 0.935 207 V HN 0.234 nan 8.190 nan 0.000 0.453 208 W N 3.060 124.367 121.300 0.011 0.000 3.132 208 W HA 0.473 5.134 4.660 0.002 0.000 0.337 208 W C -1.285 175.243 176.519 0.014 0.000 1.082 208 W CA -0.072 57.281 57.345 0.013 0.000 1.242 208 W CB 2.418 31.885 29.460 0.011 0.000 1.354 208 W HN 0.400 nan 8.180 nan 0.000 0.461 209 D N 2.597 122.652 120.400 -0.575 0.000 2.479 209 D HA 0.221 4.860 4.640 -0.001 0.000 0.218 209 D C 0.805 176.692 176.300 -0.689 0.000 1.177 209 D CA -0.085 53.635 54.000 -0.466 0.000 0.830 209 D CB 0.304 40.954 40.800 -0.250 0.000 1.014 209 D HN 0.294 nan 8.370 nan 0.000 0.503 210 G N 0.516 108.418 108.800 -1.496 0.000 2.525 210 G HA2 0.460 4.420 3.960 -0.001 0.000 0.287 210 G HA3 0.460 4.420 3.960 -0.001 0.000 0.287 210 G C -2.581 172.172 174.900 -0.244 0.000 1.350 210 G CA -1.547 42.942 45.100 -1.018 0.000 1.039 210 G HN -0.063 nan 8.290 nan 0.000 0.513 211 P HA 0.148 nan 4.420 nan 0.000 0.262 211 P C -0.692 176.903 177.300 0.492 0.000 1.182 211 P CA 0.135 63.411 63.100 0.293 0.000 0.761 211 P CB 0.690 32.526 31.700 0.225 0.000 0.795 212 L N 5.618 127.120 121.223 0.466 0.000 2.376 212 L HA 0.573 4.913 4.340 -0.001 0.000 0.275 212 L C -1.501 175.722 176.870 0.589 0.000 0.987 212 L CA -0.468 54.638 54.840 0.444 0.000 0.828 212 L CB 0.443 42.727 42.059 0.376 0.000 1.249 212 L HN 0.067 nan 8.230 nan 0.000 0.409 213 F N 4.257 124.280 119.950 0.122 0.000 2.470 213 F HA 0.718 5.245 4.527 -0.001 0.000 0.329 213 F C 0.021 175.846 175.800 0.041 0.000 1.072 213 F CA -1.224 56.830 58.000 0.090 0.000 0.989 213 F CB 2.122 41.188 39.000 0.111 0.000 1.193 213 F HN 0.103 nan 8.300 nan 0.000 0.481 214 V N 2.954 122.972 119.914 0.174 0.000 2.483 214 V HA 0.436 4.555 4.120 -0.001 0.000 0.297 214 V C -0.275 175.826 176.094 0.011 0.000 1.027 214 V CA -1.013 61.334 62.300 0.079 0.000 0.855 214 V CB 1.940 33.796 31.823 0.055 0.000 0.995 214 V HN 0.647 nan 8.190 nan 0.000 0.424 215 R N 5.219 125.714 120.500 -0.009 0.000 2.254 215 R HA 0.708 5.047 4.340 -0.001 0.000 0.318 215 R C -0.538 175.713 176.300 -0.081 0.000 1.031 215 R CA -0.337 55.701 56.100 -0.103 0.000 0.905 215 R CB 0.878 31.066 30.300 -0.187 0.000 1.050 215 R HN 0.847 nan 8.270 nan 0.000 0.456 216 I N -0.429 120.046 120.570 -0.158 0.000 2.910 216 I HA 0.494 4.663 4.170 -0.001 0.000 0.310 216 I C -0.641 175.286 176.117 -0.316 0.000 1.043 216 I CA -0.899 60.279 61.300 -0.205 0.000 1.053 216 I CB 2.521 40.346 38.000 -0.292 0.000 1.242 216 I HN 0.324 nan 8.210 nan 0.000 0.452 217 S N 2.556 118.038 115.700 -0.363 0.000 2.474 217 S HA 0.479 4.948 4.470 -0.001 0.000 0.320 217 S C 0.940 175.130 174.600 -0.683 0.000 1.067 217 S CA -0.353 57.639 58.200 -0.346 0.000 1.127 217 S CB 1.290 64.428 63.200 -0.104 0.000 0.971 217 S HN 0.802 nan 8.310 nan 0.000 0.472 218 A N 2.805 125.162 122.820 -0.772 0.000 2.076 218 A HA 0.102 4.421 4.320 -0.001 0.000 0.220 218 A C 1.191 178.321 177.584 -0.757 0.000 1.160 218 A CA 0.872 52.340 52.037 -0.949 0.000 0.653 218 A CB 0.035 18.409 19.000 -1.043 0.000 0.801 218 A HN 0.591 nan 8.150 nan 0.000 0.455 219 S N -1.952 113.337 115.700 -0.685 0.000 2.536 219 S HA 0.443 4.912 4.470 -0.001 0.000 0.271 219 S C -0.806 173.570 174.600 -0.372 0.000 1.134 219 S CA -0.644 57.214 58.200 -0.570 0.000 0.897 219 S CB 1.309 63.949 63.200 -0.935 0.000 1.094 219 S HN 0.177 nan 8.310 nan 0.000 0.473 220 D N 1.597 121.899 120.400 -0.163 0.000 2.354 220 D HA 0.141 4.780 4.640 -0.001 0.000 0.209 220 D C -0.392 176.020 176.300 0.187 0.000 1.015 220 D CA 0.499 54.528 54.000 0.048 0.000 0.867 220 D CB -0.213 40.638 40.800 0.086 0.000 0.933 220 D HN 0.657 nan 8.370 nan 0.000 0.520 221 Y N 0.221 120.592 120.300 0.118 0.000 3.125 221 Y HA -0.289 4.261 4.550 -0.001 0.000 0.200 221 Y C 0.206 176.197 175.900 0.151 0.000 1.373 221 Y CA 0.536 58.711 58.100 0.125 0.000 1.180 221 Y CB -2.264 36.267 38.460 0.119 0.000 1.381 221 Y HN 0.211 nan 8.280 nan 0.000 0.501 222 H N -0.842 118.296 119.070 0.114 0.000 3.029 222 H HA 0.249 4.804 4.556 -0.001 0.000 0.358 222 H C -2.283 173.073 175.328 0.047 0.000 1.129 222 H CA -1.911 54.183 56.048 0.077 0.000 1.230 222 H CB 2.528 32.324 29.762 0.057 0.000 1.827 222 H HN -0.204 nan 8.280 nan 0.000 0.530 223 P HA -0.115 nan 4.420 nan 0.000 0.216 223 P C 0.343 177.734 177.300 0.151 0.000 1.150 223 P CA 1.333 64.437 63.100 0.007 0.000 0.843 223 P CB 0.410 32.047 31.700 -0.104 0.000 0.787 224 D N -1.463 119.174 120.400 0.394 0.000 2.368 224 D HA 0.172 4.812 4.640 -0.001 0.000 0.218 224 D C 1.149 177.531 176.300 0.136 0.000 1.112 224 D CA 0.265 54.401 54.000 0.226 0.000 0.834 224 D CB 0.275 41.189 40.800 0.191 0.000 0.953 224 D HN 0.128 nan 8.370 nan 0.000 0.505 225 G N 0.171 109.074 108.800 0.172 0.000 2.601 225 G HA2 0.469 4.429 3.960 -0.001 0.000 0.317 225 G HA3 0.469 4.429 3.960 -0.001 0.000 0.317 225 G C -0.325 174.614 174.900 0.065 0.000 1.246 225 G CA -0.494 44.656 45.100 0.084 0.000 1.012 225 G HN -0.065 nan 8.290 nan 0.000 0.494 226 L N 0.531 121.793 121.223 0.064 0.000 2.452 226 L HA 0.451 4.790 4.340 -0.001 0.000 0.267 226 L C 1.363 178.250 176.870 0.029 0.000 1.188 226 L CA -0.028 54.852 54.840 0.067 0.000 0.821 226 L CB 1.031 43.191 42.059 0.170 0.000 1.102 226 L HN 0.825 nan 8.230 nan 0.000 0.470 227 T N -1.659 112.906 114.554 0.019 0.000 2.858 227 T HA 0.672 5.021 4.350 -0.001 0.000 0.285 227 T C 0.956 175.660 174.700 0.006 0.000 1.052 227 T CA -0.205 61.874 62.100 -0.035 0.000 1.009 227 T CB 1.126 69.987 68.868 -0.012 0.000 1.241 227 T HN 0.498 nan 8.240 nan 0.000 0.542 228 A N 1.046 123.832 122.820 -0.055 0.000 1.917 228 A HA -0.130 4.190 4.320 -0.001 0.000 0.219 228 A C 2.068 179.691 177.584 0.065 0.000 1.182 228 A CA 2.333 54.360 52.037 -0.017 0.000 0.633 228 A CB -1.116 17.951 19.000 0.113 0.000 0.819 228 A HN 0.984 nan 8.150 nan 0.000 0.448 229 K N 0.088 120.509 120.400 0.036 0.000 2.283 229 K HA -0.070 4.249 4.320 -0.001 0.000 0.202 229 K C 0.887 177.447 176.600 -0.066 0.000 1.048 229 K CA 1.512 57.798 56.287 -0.001 0.000 0.948 229 K CB -0.346 32.149 32.500 -0.008 0.000 0.742 229 K HN 0.352 nan 8.250 nan 0.000 0.458 230 D N 0.018 120.367 120.400 -0.084 0.000 2.269 230 D HA -0.104 4.536 4.640 -0.001 0.000 0.208 230 D C 0.893 176.915 176.300 -0.463 0.000 0.963 230 D CA 1.027 54.865 54.000 -0.271 0.000 0.864 230 D CB -0.035 40.621 40.800 -0.239 0.000 0.936 230 D HN 0.340 nan 8.370 nan 0.000 0.505 231 Y N 0.051 120.252 120.300 -0.164 0.000 2.466 231 Y HA 0.025 4.574 4.550 -0.001 0.000 0.272 231 Y C 2.142 178.010 175.900 -0.053 0.000 1.169 231 Y CA -0.136 57.933 58.100 -0.052 0.000 1.285 231 Y CB 0.320 38.792 38.460 0.019 0.000 1.078 231 Y HN -0.209 nan 8.280 nan 0.000 0.523 232 V N 1.140 121.057 119.914 0.004 0.000 2.270 232 V HA -0.210 3.910 4.120 -0.001 0.000 0.245 232 V C -0.422 175.636 176.094 -0.060 0.000 1.043 232 V CA 1.903 64.196 62.300 -0.011 0.000 1.014 232 V CB -1.509 30.297 31.823 -0.028 0.000 0.645 232 V HN 0.243 nan 8.190 nan 0.000 0.447 233 P HA -0.150 nan 4.420 nan 0.000 0.215 233 P C 1.420 178.637 177.300 -0.139 0.000 1.153 233 P CA 1.505 64.488 63.100 -0.195 0.000 0.853 233 P CB -0.138 31.366 31.700 -0.325 0.000 0.788 234 Y N -0.097 120.100 120.300 -0.171 0.000 2.242 234 Y HA -0.046 4.504 4.550 -0.000 0.000 0.291 234 Y C 2.584 178.453 175.900 -0.052 0.000 1.137 234 Y CA 0.382 58.361 58.100 -0.201 0.000 1.181 234 Y CB -1.761 36.674 38.460 -0.043 0.000 0.989 234 Y HN -0.089 nan 8.280 nan 0.000 0.527 235 A N 0.334 123.259 122.820 0.176 0.000 1.877 235 A HA -0.194 4.126 4.320 -0.001 0.000 0.216 235 A C 2.261 179.882 177.584 0.062 0.000 1.186 235 A CA 1.698 53.811 52.037 0.126 0.000 0.620 235 A CB -0.523 18.537 19.000 0.100 0.000 0.822 235 A HN 0.397 nan 8.150 nan 0.000 0.443 236 K N -0.956 119.456 120.400 0.020 0.000 2.103 236 K HA -0.137 4.183 4.320 -0.001 0.000 0.207 236 K C 2.320 178.914 176.600 -0.011 0.000 1.048 236 K CA 1.083 57.368 56.287 -0.003 0.000 0.930 236 K CB -0.168 32.316 32.500 -0.026 0.000 0.716 236 K HN 0.157 nan 8.250 nan 0.000 0.444 237 R N 1.231 121.703 120.500 -0.047 0.000 2.070 237 R HA 0.008 4.347 4.340 -0.001 0.000 0.233 237 R C 2.146 178.471 176.300 0.042 0.000 1.137 237 R CA 1.570 57.619 56.100 -0.086 0.000 0.945 237 R CB -0.504 29.560 30.300 -0.393 0.000 0.845 237 R HN 0.262 nan 8.270 nan 0.000 0.430 238 M N 0.313 119.979 119.600 0.111 0.000 2.149 238 M HA -0.197 4.283 4.480 -0.001 0.000 0.261 238 M C 2.293 178.649 176.300 0.093 0.000 1.064 238 M CA 1.672 57.062 55.300 0.150 0.000 1.102 238 M CB -0.328 32.370 32.600 0.163 0.000 1.369 238 M HN 0.055 nan 8.290 nan 0.000 0.408 239 K N 0.910 121.350 120.400 0.067 0.000 2.032 239 K HA -0.197 4.122 4.320 -0.001 0.000 0.209 239 K C 1.618 178.245 176.600 0.044 0.000 1.048 239 K CA 1.690 58.007 56.287 0.051 0.000 0.927 239 K CB -0.034 32.487 32.500 0.035 0.000 0.712 239 K HN 0.373 nan 8.250 nan 0.000 0.441 240 E N 0.211 120.433 120.200 0.036 0.000 2.209 240 E HA -0.202 4.148 4.350 -0.001 0.000 0.196 240 E C 1.645 178.268 176.600 0.039 0.000 0.993 240 E CA 1.028 57.446 56.400 0.029 0.000 0.819 240 E CB 0.086 29.796 29.700 0.017 0.000 0.745 240 E HN 0.430 nan 8.360 nan 0.000 0.477 241 Q N -0.801 119.033 119.800 0.058 0.000 2.320 241 Q HA 0.096 4.436 4.340 -0.001 0.000 0.201 241 Q C 0.673 176.709 176.000 0.060 0.000 0.910 241 Q CA 0.363 56.202 55.803 0.061 0.000 0.946 241 Q CB 1.048 29.835 28.738 0.082 0.000 1.062 241 Q HN 0.396 nan 8.270 nan 0.000 0.503 242 G N 0.474 109.310 108.800 0.059 0.000 2.141 242 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.231 242 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.231 242 G C 0.172 175.126 174.900 0.090 0.000 0.984 242 G CA -0.113 45.024 45.100 0.062 0.000 0.660 242 G HN 0.220 nan 8.290 nan 0.000 0.525 243 V N 1.360 121.332 119.914 0.097 0.000 2.585 243 V HA 0.207 4.326 4.120 -0.001 0.000 0.296 243 V C 1.239 177.404 176.094 0.118 0.000 1.035 243 V CA 0.689 63.062 62.300 0.123 0.000 1.084 243 V CB 1.293 33.182 31.823 0.109 0.000 0.953 243 V HN 0.313 nan 8.190 nan 0.000 0.483 244 D N 3.089 123.590 120.400 0.168 0.000 2.262 244 D HA 0.177 4.817 4.640 -0.001 0.000 0.212 244 D C 0.267 176.617 176.300 0.083 0.000 0.964 244 D CA 0.799 54.895 54.000 0.159 0.000 0.875 244 D CB 0.904 41.857 40.800 0.256 0.000 0.996 244 D HN 0.400 nan 8.370 nan 0.000 0.497 245 L N 0.488 121.703 121.223 -0.014 0.000 2.513 245 L HA 0.310 4.649 4.340 -0.001 0.000 0.261 245 L C -1.750 174.949 176.870 -0.285 0.000 0.945 245 L CA -0.627 54.059 54.840 -0.258 0.000 0.848 245 L CB 2.496 44.172 42.059 -0.638 0.000 1.334 245 L HN -0.375 nan 8.230 nan 0.000 0.407 246 V N 3.061 122.850 119.914 -0.208 0.000 2.364 246 V HA 0.258 4.377 4.120 -0.001 0.000 0.272 246 V C -0.369 175.564 176.094 -0.267 0.000 1.036 246 V CA -0.387 61.814 62.300 -0.165 0.000 0.880 246 V CB 1.132 32.909 31.823 -0.078 0.000 0.991 246 V HN 0.677 nan 8.190 nan 0.000 0.460 247 D N 4.937 125.159 120.400 -0.297 0.000 2.352 247 D HA 0.148 4.787 4.640 -0.001 0.000 0.245 247 D C -0.255 175.826 176.300 -0.364 0.000 1.224 247 D CA -0.024 53.698 54.000 -0.463 0.000 0.879 247 D CB 1.262 41.804 40.800 -0.430 0.000 1.057 247 D HN 0.280 nan 8.370 nan 0.000 0.491 248 V N 4.019 123.725 119.914 -0.347 0.000 2.304 248 V HA 0.223 4.343 4.120 -0.001 0.000 0.262 248 V C 0.848 176.819 176.094 -0.204 0.000 1.061 248 V CA -0.401 61.756 62.300 -0.239 0.000 0.872 248 V CB 0.455 32.189 31.823 -0.149 0.000 1.077 248 V HN 0.491 nan 8.190 nan 0.000 0.480 249 S N 3.506 119.083 115.700 -0.205 0.000 2.618 249 S HA 0.895 5.365 4.470 -0.001 0.000 0.284 249 S C 0.018 174.566 174.600 -0.086 0.000 1.102 249 S CA 0.177 58.316 58.200 -0.103 0.000 0.984 249 S CB 1.732 64.881 63.200 -0.084 0.000 1.280 249 S HN 1.082 nan 8.310 nan 0.000 0.525 250 S N -1.017 114.722 115.700 0.066 0.000 2.565 250 S HA 0.659 5.128 4.470 -0.001 0.000 0.274 250 S C -0.131 174.661 174.600 0.321 0.000 1.144 250 S CA -0.034 58.215 58.200 0.080 0.000 0.849 250 S CB 0.485 63.752 63.200 0.112 0.000 1.103 250 S HN 2.224 nan 8.310 nan 0.000 0.455 251 G N 0.976 109.949 108.800 0.289 0.000 2.760 251 G HA2 0.385 4.344 3.960 -0.001 0.000 0.246 251 G HA3 0.385 4.344 3.960 -0.001 0.000 0.246 251 G C 0.488 175.557 174.900 0.282 0.000 1.359 251 G CA 0.961 46.305 45.100 0.407 0.000 0.861 251 G HN 2.609 nan 8.290 nan 0.000 0.541 252 A N -2.523 120.446 122.820 0.249 0.000 3.410 252 A HA -0.106 4.214 4.320 -0.001 0.000 0.253 252 A C 1.881 179.615 177.584 0.251 0.000 1.178 252 A CA 1.666 53.823 52.037 0.201 0.000 1.334 252 A CB -1.881 17.168 19.000 0.082 0.000 1.097 252 A HN 2.487 nan 8.150 nan 0.000 0.921 253 I N 0.018 120.719 120.570 0.219 0.000 2.226 253 I HA 0.114 4.284 4.170 -0.001 0.000 0.245 253 I C 0.991 177.253 176.117 0.242 0.000 1.100 253 I CA 2.564 63.983 61.300 0.199 0.000 1.374 253 I CB 0.255 38.327 38.000 0.120 0.000 1.057 253 I HN 1.143 nan 8.210 nan 0.000 0.413 254 V N -3.890 116.091 119.914 0.111 0.000 3.159 254 V HA 0.617 4.737 4.120 -0.001 0.000 0.308 254 V C -2.747 173.253 176.094 -0.158 0.000 1.190 254 V CA -2.162 59.982 62.300 -0.259 0.000 1.037 254 V CB 0.695 32.374 31.823 -0.240 0.000 1.060 254 V HN -0.113 nan 8.190 nan 0.000 0.437 255 P HA 0.478 nan 4.420 nan 0.000 0.260 255 P C -0.457 176.843 177.300 -0.000 0.000 1.185 255 P CA 0.848 63.896 63.100 -0.086 0.000 0.763 255 P CB 0.388 31.999 31.700 -0.148 0.000 0.776 256 A N 3.319 126.168 122.820 0.048 0.000 2.574 256 A HA 0.604 4.924 4.320 -0.001 0.000 0.297 256 A C -0.772 176.809 177.584 -0.004 0.000 1.062 256 A CA -0.839 51.231 52.037 0.056 0.000 0.686 256 A CB 1.387 20.471 19.000 0.141 0.000 1.285 256 A HN 0.436 nan 8.150 nan 0.000 0.403 257 R N 1.149 121.638 120.500 -0.017 0.000 2.340 257 R HA 0.596 4.935 4.340 -0.001 0.000 0.300 257 R C -0.617 175.595 176.300 -0.146 0.000 1.069 257 R CA 0.019 56.084 56.100 -0.059 0.000 0.984 257 R CB 0.540 30.823 30.300 -0.028 0.000 1.003 257 R HN 0.776 nan 8.270 nan 0.000 0.459 258 M N 4.576 124.047 119.600 -0.216 0.000 2.151 258 M HA 0.234 4.713 4.480 -0.001 0.000 0.290 258 M C -1.280 174.868 176.300 -0.253 0.000 0.965 258 M CA -0.855 54.214 55.300 -0.385 0.000 0.930 258 M CB 1.562 33.827 32.600 -0.558 0.000 1.560 258 M HN 0.514 nan 8.290 nan 0.000 0.438 259 N N 3.785 122.397 118.700 -0.147 0.000 2.431 259 N HA 0.281 5.021 4.740 -0.001 0.000 0.265 259 N C -1.738 173.654 175.510 -0.197 0.000 1.184 259 N CA 0.111 53.130 53.050 -0.053 0.000 0.943 259 N CB 0.657 39.215 38.487 0.117 0.000 1.080 259 N HN 0.455 nan 8.380 nan 0.000 0.477 260 V N 5.341 125.082 119.914 -0.289 0.000 2.513 260 V HA 0.596 4.715 4.120 -0.001 0.000 0.299 260 V C -0.730 175.217 176.094 -0.244 0.000 1.035 260 V CA -0.499 61.390 62.300 -0.684 0.000 0.889 260 V CB 0.496 31.909 31.823 -0.684 0.000 0.988 260 V HN 0.707 nan 8.190 nan 0.000 0.440 261 Y N 2.905 123.092 120.300 -0.188 0.000 2.713 261 Y HA 0.652 5.202 4.550 -0.000 0.000 0.335 261 Y C -3.216 172.783 175.900 0.164 0.000 1.222 261 Y CA -3.324 54.785 58.100 0.014 0.000 1.061 261 Y CB 0.772 39.247 38.460 0.025 0.000 1.314 261 Y HN 0.354 nan 8.280 nan 0.000 0.453 262 P HA 0.176 nan 4.420 nan 0.000 0.257 262 P C 0.613 178.065 177.300 0.254 0.000 1.189 262 P CA 2.352 65.605 63.100 0.254 0.000 0.780 262 P CB 0.138 31.968 31.700 0.218 0.000 0.772 263 G N 3.736 112.615 108.800 0.132 0.000 2.246 263 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.273 263 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.273 263 G C 0.511 175.361 174.900 -0.084 0.000 1.055 263 G CA 0.388 45.497 45.100 0.014 0.000 0.851 263 G HN 0.636 nan 8.290 nan 0.000 0.500 264 Y N -2.099 117.967 120.300 -0.391 0.000 2.574 264 Y HA 0.251 4.801 4.550 -0.000 0.000 0.294 264 Y C 1.991 177.645 175.900 -0.409 0.000 1.142 264 Y CA 1.448 59.075 58.100 -0.789 0.000 1.314 264 Y CB 0.088 37.766 38.460 -1.303 0.000 0.991 264 Y HN 0.431 nan 8.280 nan 0.000 0.555 265 Q N -0.357 119.001 119.800 -0.736 0.000 2.217 265 Q HA 0.179 4.518 4.340 -0.001 0.000 0.217 265 Q C 1.687 177.495 176.000 -0.320 0.000 0.844 265 Q CA 0.020 55.512 55.803 -0.517 0.000 0.957 265 Q CB 0.740 29.216 28.738 -0.435 0.000 1.127 265 Q HN 0.409 nan 8.270 nan 0.000 0.503 266 V N 1.595 121.346 119.914 -0.272 0.000 2.295 266 V HA -0.171 3.948 4.120 -0.001 0.000 0.246 266 V C -0.886 175.121 176.094 -0.144 0.000 1.049 266 V CA 1.873 64.080 62.300 -0.156 0.000 1.024 266 V CB -1.108 30.660 31.823 -0.091 0.000 0.648 266 V HN 0.247 nan 8.190 nan 0.000 0.447 267 P HA -0.135 nan 4.420 nan 0.000 0.216 267 P C 1.529 178.777 177.300 -0.088 0.000 1.150 267 P CA 1.455 64.452 63.100 -0.172 0.000 0.837 267 P CB -0.135 31.417 31.700 -0.247 0.000 0.786 268 F N 0.154 120.072 119.950 -0.053 0.000 2.134 268 F HA -0.105 4.422 4.527 -0.001 0.000 0.299 268 F C 2.458 178.206 175.800 -0.087 0.000 1.097 268 F CA 0.859 58.814 58.000 -0.075 0.000 1.264 268 F CB -1.834 37.099 39.000 -0.112 0.000 1.001 268 F HN -0.089 nan 8.300 nan 0.000 0.479 269 A N -0.395 122.465 122.820 0.068 0.000 1.898 269 A HA -0.217 4.103 4.320 -0.001 0.000 0.216 269 A C 2.228 179.804 177.584 -0.014 0.000 1.181 269 A CA 1.758 53.786 52.037 -0.015 0.000 0.620 269 A CB -0.876 18.083 19.000 -0.069 0.000 0.819 269 A HN 0.422 nan 8.150 nan 0.000 0.442 270 E N -0.510 119.683 120.200 -0.011 0.000 2.106 270 E HA -0.132 4.217 4.350 -0.001 0.000 0.192 270 E C 1.953 178.560 176.600 0.011 0.000 0.984 270 E CA 0.751 57.146 56.400 -0.009 0.000 0.806 270 E CB -0.138 29.553 29.700 -0.015 0.000 0.750 270 E HN 0.446 nan 8.360 nan 0.000 0.458 271 L N 1.233 122.476 121.223 0.034 0.000 1.970 271 L HA -0.209 4.131 4.340 -0.001 0.000 0.212 271 L C 2.197 179.090 176.870 0.039 0.000 1.071 271 L CA 1.652 56.521 54.840 0.049 0.000 0.751 271 L CB -0.753 41.363 42.059 0.095 0.000 0.889 271 L HN 0.306 nan 8.230 nan 0.000 0.432 272 I N -0.030 120.564 120.570 0.041 0.000 2.226 272 I HA -0.293 3.876 4.170 -0.001 0.000 0.245 272 I C 2.752 178.877 176.117 0.013 0.000 1.100 272 I CA 1.241 62.558 61.300 0.029 0.000 1.374 272 I CB -1.190 36.821 38.000 0.018 0.000 1.057 272 I HN 0.417 nan 8.210 nan 0.000 0.413 273 R N 1.082 121.584 120.500 0.002 0.000 2.080 273 R HA -0.167 4.173 4.340 -0.001 0.000 0.236 273 R C 2.478 178.781 176.300 0.006 0.000 1.137 273 R CA 1.670 57.768 56.100 -0.003 0.000 0.943 273 R CB -0.042 30.250 30.300 -0.013 0.000 0.846 273 R HN 0.305 nan 8.270 nan 0.000 0.431 274 R N -0.408 120.096 120.500 0.007 0.000 2.100 274 R HA -0.004 4.336 4.340 -0.001 0.000 0.220 274 R C 2.118 178.422 176.300 0.008 0.000 1.091 274 R CA 0.842 56.947 56.100 0.008 0.000 0.986 274 R CB -0.020 30.284 30.300 0.007 0.000 0.888 274 R HN 0.263 nan 8.270 nan 0.000 0.444 275 E N 0.700 120.906 120.200 0.010 0.000 2.158 275 E HA -0.046 4.304 4.350 -0.001 0.000 0.191 275 E C 1.450 178.053 176.600 0.004 0.000 0.982 275 E CA 1.079 57.483 56.400 0.007 0.000 0.823 275 E CB 0.157 29.862 29.700 0.009 0.000 0.766 275 E HN 0.280 nan 8.360 nan 0.000 0.468 276 A N 0.687 123.513 122.820 0.009 0.000 2.348 276 A HA 0.057 4.376 4.320 -0.001 0.000 0.224 276 A C -0.195 177.396 177.584 0.012 0.000 1.227 276 A CA -0.095 51.948 52.037 0.010 0.000 0.885 276 A CB 0.261 19.273 19.000 0.019 0.000 0.933 276 A HN -0.051 nan 8.150 nan 0.000 0.506 277 D N -0.496 119.911 120.400 0.012 0.000 2.697 277 D HA -0.168 4.471 4.640 -0.001 0.000 0.235 277 D C -0.410 175.902 176.300 0.020 0.000 1.167 277 D CA 1.211 55.220 54.000 0.015 0.000 0.656 277 D CB -1.073 39.734 40.800 0.013 0.000 1.025 277 D HN 0.619 nan 8.370 nan 0.000 0.419 278 I N -0.774 119.807 120.570 0.018 0.000 2.619 278 I HA 0.343 4.513 4.170 -0.001 0.000 0.292 278 I C -2.457 173.668 176.117 0.012 0.000 1.100 278 I CA -2.362 58.951 61.300 0.021 0.000 1.043 278 I CB 2.333 40.345 38.000 0.019 0.000 1.239 278 I HN -0.311 nan 8.210 nan 0.000 0.420 279 P HA 0.104 nan 4.420 nan 0.000 0.265 279 P C -1.159 176.102 177.300 -0.066 0.000 1.187 279 P CA 0.182 63.293 63.100 0.018 0.000 0.766 279 P CB 0.447 32.212 31.700 0.108 0.000 0.820 280 T N -0.654 113.840 114.554 -0.100 0.000 2.906 280 T HA 0.740 5.090 4.350 -0.001 0.000 0.295 280 T C -0.213 174.377 174.700 -0.183 0.000 1.075 280 T CA -1.003 61.004 62.100 -0.155 0.000 1.005 280 T CB 1.853 70.653 68.868 -0.114 0.000 1.136 280 T HN 0.328 nan 8.240 nan 0.000 0.498 281 G N 0.015 108.654 108.800 -0.269 0.000 2.416 281 G HA2 0.653 4.613 3.960 -0.001 0.000 0.324 281 G HA3 0.653 4.613 3.960 -0.001 0.000 0.324 281 G C -0.401 174.305 174.900 -0.324 0.000 1.194 281 G CA -0.841 44.103 45.100 -0.259 0.000 0.922 281 G HN 1.093 nan 8.290 nan 0.000 0.467 282 A N 1.629 124.371 122.820 -0.131 0.000 2.301 282 A HA 0.759 5.078 4.320 -0.001 0.000 0.298 282 A C -0.448 177.082 177.584 -0.090 0.000 1.185 282 A CA -0.660 51.302 52.037 -0.124 0.000 0.830 282 A CB 1.543 20.501 19.000 -0.070 0.000 1.112 282 A HN 1.416 nan 8.150 nan 0.000 0.508 283 V N 1.570 121.397 119.914 -0.145 0.000 3.049 283 V HA 0.874 4.994 4.120 -0.001 0.000 0.309 283 V C -0.055 175.950 176.094 -0.149 0.000 1.148 283 V CA 0.747 62.999 62.300 -0.080 0.000 0.990 283 V CB 2.126 33.904 31.823 -0.076 0.000 1.039 283 V HN 2.346 nan 8.190 nan 0.000 0.430 284 G N 5.010 113.757 108.800 -0.087 0.000 2.881 284 G HA2 0.075 4.034 3.960 -0.001 0.000 0.597 284 G HA3 0.075 4.034 3.960 -0.001 0.000 0.597 284 G C -0.391 174.522 174.900 0.023 0.000 1.188 284 G CA -0.381 44.645 45.100 -0.123 0.000 1.218 284 G HN 1.718 nan 8.290 nan 0.000 0.544 285 L N 0.171 121.471 121.223 0.129 0.000 3.660 285 L HA -0.208 4.132 4.340 -0.001 0.000 0.440 285 L C 0.590 177.505 176.870 0.075 0.000 1.262 285 L CA 0.667 55.581 54.840 0.125 0.000 0.837 285 L CB -0.935 41.241 42.059 0.196 0.000 1.689 285 L HN 0.628 nan 8.230 nan 0.000 0.890 286 I N 0.138 120.720 120.570 0.021 0.000 2.297 286 I HA 0.156 4.325 4.170 -0.001 0.000 0.291 286 I C 1.353 177.445 176.117 -0.042 0.000 1.033 286 I CA 0.519 61.821 61.300 0.004 0.000 1.253 286 I CB 1.308 39.286 38.000 -0.036 0.000 1.396 286 I HN 0.270 nan 8.210 nan 0.000 0.476 287 T N -0.393 114.207 114.554 0.076 0.000 2.986 287 T HA 0.160 4.510 4.350 -0.001 0.000 0.264 287 T C 0.447 175.428 174.700 0.468 0.000 0.964 287 T CA -0.146 62.037 62.100 0.138 0.000 0.895 287 T CB 0.256 69.210 68.868 0.144 0.000 1.163 287 T HN 0.521 nan 8.240 nan 0.000 0.517 288 S N -0.330 115.656 115.700 0.476 0.000 2.568 288 S HA 0.706 5.175 4.470 -0.001 0.000 0.293 288 S C 1.335 176.279 174.600 0.573 0.000 1.089 288 S CA -0.228 58.292 58.200 0.533 0.000 0.945 288 S CB 1.478 64.874 63.200 0.326 0.000 1.077 288 S HN 0.198 nan 8.310 nan 0.000 0.485 289 G N 0.798 109.811 108.800 0.356 0.000 2.408 289 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.217 289 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.217 289 G C 1.088 176.145 174.900 0.262 0.000 1.150 289 G CA 0.324 45.570 45.100 0.243 0.000 0.776 289 G HN 0.809 nan 8.290 nan 0.000 0.542 290 W N 1.148 122.498 121.300 0.083 0.000 2.335 290 W HA -0.177 4.483 4.660 -0.000 0.000 0.311 290 W C 2.480 179.047 176.519 0.080 0.000 1.213 290 W CA 1.819 59.203 57.345 0.064 0.000 1.274 290 W CB -0.141 29.346 29.460 0.046 0.000 1.148 290 W HN 0.389 nan 8.180 nan 0.000 0.498 291 Q N 0.244 120.213 119.800 0.282 0.000 2.079 291 Q HA -0.158 4.181 4.340 -0.001 0.000 0.200 291 Q C 2.327 178.379 176.000 0.087 0.000 0.974 291 Q CA 2.000 57.901 55.803 0.164 0.000 0.840 291 Q CB -0.481 28.379 28.738 0.203 0.000 0.898 291 Q HN 0.150 nan 8.270 nan 0.000 0.430 292 A N 0.657 123.561 122.820 0.141 0.000 1.933 292 A HA -0.228 4.092 4.320 -0.001 0.000 0.218 292 A C 1.862 179.456 177.584 0.016 0.000 1.175 292 A CA 1.770 53.864 52.037 0.096 0.000 0.628 292 A CB -0.596 18.521 19.000 0.196 0.000 0.814 292 A HN 0.525 nan 8.150 nan 0.000 0.444 293 E N 0.052 120.243 120.200 -0.016 0.000 2.106 293 E HA -0.179 4.171 4.350 -0.001 0.000 0.192 293 E C 2.021 178.542 176.600 -0.132 0.000 0.984 293 E CA 1.398 57.746 56.400 -0.087 0.000 0.806 293 E CB -0.197 29.418 29.700 -0.141 0.000 0.750 293 E HN 0.580 nan 8.360 nan 0.000 0.458 294 E N 0.496 120.597 120.200 -0.165 0.000 2.072 294 E HA -0.160 4.189 4.350 -0.001 0.000 0.191 294 E C 2.139 178.693 176.600 -0.077 0.000 0.985 294 E CA 1.065 57.377 56.400 -0.146 0.000 0.801 294 E CB -0.216 29.396 29.700 -0.146 0.000 0.750 294 E HN 0.425 nan 8.360 nan 0.000 0.452 295 I N 0.741 121.282 120.570 -0.049 0.000 2.208 295 I HA -0.312 3.857 4.170 -0.001 0.000 0.245 295 I C 2.544 178.635 176.117 -0.043 0.000 1.097 295 I CA 0.912 62.190 61.300 -0.036 0.000 1.363 295 I CB -0.190 37.796 38.000 -0.022 0.000 1.051 295 I HN 0.119 nan 8.210 nan 0.000 0.413 296 L N -0.437 120.758 121.223 -0.048 0.000 2.044 296 L HA -0.166 4.173 4.340 -0.001 0.000 0.205 296 L C 2.689 179.535 176.870 -0.041 0.000 1.075 296 L CA 1.011 55.821 54.840 -0.049 0.000 0.747 296 L CB -0.672 41.357 42.059 -0.050 0.000 0.903 296 L HN 0.228 nan 8.230 nan 0.000 0.435 297 Q N 0.089 119.858 119.800 -0.051 0.000 2.170 297 Q HA -0.144 4.196 4.340 -0.001 0.000 0.203 297 Q C 1.301 177.278 176.000 -0.037 0.000 0.976 297 Q CA 1.081 56.856 55.803 -0.046 0.000 0.858 297 Q CB -0.324 28.371 28.738 -0.072 0.000 0.907 297 Q HN 0.490 nan 8.270 nan 0.000 0.433 298 N N -0.377 118.299 118.700 -0.041 0.000 2.314 298 N HA 0.062 4.801 4.740 -0.001 0.000 0.200 298 N C 0.484 175.981 175.510 -0.022 0.000 1.135 298 N CA 0.732 53.764 53.050 -0.030 0.000 0.835 298 N CB 0.663 39.131 38.487 -0.032 0.000 0.989 298 N HN 0.341 nan 8.380 nan 0.000 0.478 299 G N 1.431 110.218 108.800 -0.022 0.000 2.249 299 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.273 299 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.273 299 G C 1.097 175.985 174.900 -0.020 0.000 1.036 299 G CA 0.349 45.439 45.100 -0.016 0.000 0.824 299 G HN 0.414 nan 8.290 nan 0.000 0.504 300 R N -0.315 120.168 120.500 -0.028 0.000 2.161 300 R HA 0.477 4.816 4.340 -0.001 0.000 0.213 300 R C 1.162 177.437 176.300 -0.042 0.000 1.055 300 R CA 1.332 57.414 56.100 -0.031 0.000 0.996 300 R CB 0.209 30.489 30.300 -0.033 0.000 0.901 300 R HN 1.046 nan 8.270 nan 0.000 0.456 301 A N 0.256 123.046 122.820 -0.051 0.000 2.601 301 A HA 0.330 4.650 4.320 -0.001 0.000 0.291 301 A C -1.282 176.245 177.584 -0.095 0.000 1.075 301 A CA -0.774 51.221 52.037 -0.070 0.000 0.671 301 A CB 1.300 20.256 19.000 -0.074 0.000 1.277 301 A HN 0.001 nan 8.150 nan 0.000 0.417 302 D N -0.687 119.623 120.400 -0.149 0.000 2.338 302 D HA 0.345 4.985 4.640 -0.001 0.000 0.208 302 D C -0.245 175.818 176.300 -0.394 0.000 0.997 302 D CA 0.686 54.511 54.000 -0.292 0.000 0.880 302 D CB 0.340 40.915 40.800 -0.375 0.000 0.980 302 D HN 0.188 nan 8.370 nan 0.000 0.509 303 L N 0.604 121.698 121.223 -0.216 0.000 2.381 303 L HA 0.444 4.783 4.340 -0.001 0.000 0.268 303 L C -0.987 175.936 176.870 0.088 0.000 0.997 303 L CA -1.121 53.668 54.840 -0.086 0.000 0.818 303 L CB 2.370 44.447 42.059 0.029 0.000 1.310 303 L HN -0.254 nan 8.230 nan 0.000 0.416 304 V N 3.671 123.620 119.914 0.058 0.000 2.370 304 V HA 0.428 4.548 4.120 -0.001 0.000 0.283 304 V C -0.659 175.508 176.094 0.122 0.000 1.023 304 V CA -0.485 61.873 62.300 0.097 0.000 0.857 304 V CB 1.186 33.010 31.823 0.001 0.000 0.985 304 V HN 0.382 nan 8.190 nan 0.000 0.443 305 F N 5.556 125.457 119.950 -0.083 0.000 2.410 305 F HA 0.568 5.094 4.527 -0.002 0.000 0.349 305 F C 0.184 175.918 175.800 -0.110 0.000 1.117 305 F CA -0.772 57.190 58.000 -0.064 0.000 1.104 305 F CB 1.171 40.154 39.000 -0.028 0.000 1.122 305 F HN 0.177 nan 8.300 nan 0.000 0.483 306 L N 3.292 124.488 121.223 -0.045 0.000 2.322 306 L HA 0.608 4.948 4.340 -0.001 0.000 0.281 306 L C 0.703 177.550 176.870 -0.039 0.000 1.014 306 L CA -0.412 54.341 54.840 -0.144 0.000 0.815 306 L CB 1.587 43.403 42.059 -0.406 0.000 1.247 306 L HN 0.799 nan 8.230 nan 0.000 0.421 307 G N 1.646 110.442 108.800 -0.007 0.000 2.601 307 G HA2 0.071 4.030 3.960 -0.001 0.000 0.214 307 G HA3 0.071 4.030 3.960 -0.001 0.000 0.214 307 G C 1.132 176.055 174.900 0.038 0.000 2.067 307 G CA -0.133 45.000 45.100 0.054 0.000 0.774 307 G HN 0.531 nan 8.290 nan 0.000 0.729 308 R N 0.332 120.859 120.500 0.046 0.000 2.139 308 R HA -0.019 4.321 4.340 -0.001 0.000 0.243 308 R C 2.319 178.638 176.300 0.031 0.000 1.145 308 R CA 1.443 57.574 56.100 0.052 0.000 0.976 308 R CB -0.223 30.110 30.300 0.055 0.000 0.866 308 R HN 0.420 nan 8.270 nan 0.000 0.449 309 E N 0.037 120.222 120.200 -0.024 0.000 2.153 309 E HA -0.127 4.222 4.350 -0.001 0.000 0.194 309 E C 1.144 177.728 176.600 -0.027 0.000 0.988 309 E CA 0.895 57.263 56.400 -0.054 0.000 0.811 309 E CB -0.080 29.482 29.700 -0.229 0.000 0.746 309 E HN 0.100 nan 8.360 nan 0.000 0.466 310 L N -0.230 120.966 121.223 -0.045 0.000 2.554 310 L HA 0.077 4.417 4.340 -0.001 0.000 0.226 310 L C 1.372 178.282 176.870 0.067 0.000 1.137 310 L CA 0.653 55.505 54.840 0.020 0.000 0.863 310 L CB -0.129 41.925 42.059 -0.008 0.000 0.985 310 L HN 0.195 nan 8.230 nan 0.000 0.451 311 L N -1.369 119.902 121.223 0.079 0.000 2.249 311 L HA 0.051 4.391 4.340 -0.001 0.000 0.207 311 L C 2.474 179.400 176.870 0.093 0.000 1.090 311 L CA 1.228 56.135 54.840 0.112 0.000 0.802 311 L CB -0.544 41.592 42.059 0.127 0.000 0.947 311 L HN 0.154 nan 8.230 nan 0.000 0.453 312 R N -0.874 119.676 120.500 0.084 0.000 2.127 312 R HA 0.037 4.377 4.340 -0.001 0.000 0.217 312 R C 0.179 176.526 176.300 0.078 0.000 1.074 312 R CA 0.549 56.695 56.100 0.078 0.000 0.991 312 R CB 0.105 30.454 30.300 0.082 0.000 0.895 312 R HN 0.149 nan 8.270 nan 0.000 0.450 313 N N -0.567 118.202 118.700 0.115 0.000 2.594 313 N HA 0.160 4.900 4.740 -0.001 0.000 0.280 313 N C -2.503 173.126 175.510 0.198 0.000 1.156 313 N CA -1.992 51.136 53.050 0.131 0.000 0.831 313 N CB 1.859 40.459 38.487 0.189 0.000 1.379 313 N HN -0.275 nan 8.380 nan 0.000 0.536 314 P HA -0.001 nan 4.420 nan 0.000 0.222 314 P C 0.049 177.682 177.300 0.555 0.000 1.147 314 P CA 1.036 64.295 63.100 0.266 0.000 0.790 314 P CB 0.081 31.902 31.700 0.201 0.000 0.780 315 Y N -3.210 117.193 120.300 0.172 0.000 2.683 315 Y HA 0.203 4.752 4.550 -0.000 0.000 0.297 315 Y C 1.489 177.499 175.900 0.183 0.000 1.147 315 Y CA -1.878 56.336 58.100 0.189 0.000 1.274 315 Y CB -1.453 37.066 38.460 0.099 0.000 1.143 315 Y HN 0.021 nan 8.280 nan 0.000 0.527 316 W N 2.749 124.176 121.300 0.213 0.000 2.305 316 W HA -0.196 4.463 4.660 -0.001 0.000 0.308 316 W C -0.987 175.626 176.519 0.157 0.000 1.226 316 W CA 2.031 59.463 57.345 0.144 0.000 1.253 316 W CB -1.147 28.382 29.460 0.115 0.000 1.146 316 W HN 0.051 nan 8.180 nan 0.000 0.507 317 P HA -0.292 nan 4.420 nan 0.000 0.217 317 P C 1.273 178.622 177.300 0.081 0.000 1.151 317 P CA 2.304 65.588 63.100 0.308 0.000 0.849 317 P CB -0.563 31.421 31.700 0.472 0.000 0.787 318 Y N 0.590 120.771 120.300 -0.197 0.000 2.145 318 Y HA -0.188 4.361 4.550 -0.001 0.000 0.286 318 Y C 2.370 178.040 175.900 -0.384 0.000 1.145 318 Y CA 1.888 59.704 58.100 -0.473 0.000 1.148 318 Y CB -1.040 36.728 38.460 -1.155 0.000 0.981 318 Y HN -0.111 nan 8.280 nan 0.000 0.507 319 A N 0.670 123.252 122.820 -0.397 0.000 1.902 319 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 319 A C 2.415 179.673 177.584 -0.544 0.000 1.181 319 A CA 1.964 53.720 52.037 -0.470 0.000 0.623 319 A CB -1.537 17.279 19.000 -0.306 0.000 0.818 319 A HN 0.648 nan 8.150 nan 0.000 0.443 320 A N -0.163 122.233 122.820 -0.707 0.000 1.902 320 A HA 0.174 4.494 4.320 -0.001 0.000 0.217 320 A C 2.502 179.964 177.584 -0.203 0.000 1.181 320 A CA 2.033 53.704 52.037 -0.610 0.000 0.623 320 A CB -0.994 17.318 19.000 -1.146 0.000 0.818 320 A HN 1.048 nan 8.150 nan 0.000 0.443 321 A N -0.422 122.274 122.820 -0.207 0.000 1.902 321 A HA -0.165 4.155 4.320 -0.001 0.000 0.217 321 A C 2.266 179.655 177.584 -0.325 0.000 1.181 321 A CA 1.457 53.278 52.037 -0.361 0.000 0.623 321 A CB -0.474 18.131 19.000 -0.659 0.000 0.818 321 A HN 0.427 nan 8.150 nan 0.000 0.443 322 R N -0.484 119.727 120.500 -0.482 0.000 2.073 322 R HA -0.161 4.178 4.340 -0.001 0.000 0.234 322 R C 2.200 178.306 176.300 -0.323 0.000 1.134 322 R CA 1.603 57.394 56.100 -0.514 0.000 0.952 322 R CB -0.632 29.241 30.300 -0.712 0.000 0.850 322 R HN 0.845 nan 8.270 nan 0.000 0.433 323 E N 0.689 120.736 120.200 -0.256 0.000 2.160 323 E HA -0.152 4.198 4.350 -0.001 0.000 0.195 323 E C 1.593 178.193 176.600 0.001 0.000 0.991 323 E CA 0.928 57.249 56.400 -0.132 0.000 0.810 323 E CB 0.070 29.709 29.700 -0.101 0.000 0.742 323 E HN 0.275 nan 8.360 nan 0.000 0.466 324 L N -0.812 120.427 121.223 0.027 0.000 2.607 324 L HA 0.256 4.595 4.340 -0.001 0.000 0.228 324 L C 1.354 178.264 176.870 0.067 0.000 1.123 324 L CA 0.306 55.224 54.840 0.130 0.000 0.890 324 L CB 0.449 42.607 42.059 0.165 0.000 1.103 324 L HN 0.379 nan 8.230 nan 0.000 0.468 325 G N 0.811 109.599 108.800 -0.021 0.000 2.153 325 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.252 325 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.252 325 G C 0.385 175.285 174.900 -0.001 0.000 0.994 325 G CA 0.280 45.369 45.100 -0.018 0.000 0.698 325 G HN 0.497 nan 8.290 nan 0.000 0.521 326 A N -0.550 122.242 122.820 -0.046 0.000 2.271 326 A HA 0.765 5.085 4.320 -0.001 0.000 0.288 326 A C 0.458 177.961 177.584 -0.137 0.000 1.094 326 A CA -0.117 51.867 52.037 -0.090 0.000 0.828 326 A CB 0.721 19.636 19.000 -0.141 0.000 1.091 326 A HN 0.332 nan 8.150 nan 0.000 0.493 327 K N 0.899 121.223 120.400 -0.125 0.000 2.345 327 K HA 0.579 4.898 4.320 -0.001 0.000 0.255 327 K C -0.911 175.611 176.600 -0.129 0.000 0.934 327 K CA -0.205 56.031 56.287 -0.086 0.000 0.801 327 K CB 1.847 34.333 32.500 -0.022 0.000 1.137 327 K HN 0.735 nan 8.250 nan 0.000 0.424 328 I N -2.202 118.312 120.570 -0.093 0.000 3.108 328 I HA 0.452 4.622 4.170 -0.001 0.000 0.312 328 I C -0.350 175.815 176.117 0.080 0.000 1.095 328 I CA -0.956 60.327 61.300 -0.029 0.000 1.000 328 I CB 2.204 40.161 38.000 -0.073 0.000 1.229 328 I HN 0.208 nan 8.210 nan 0.000 0.454 329 S N 2.638 118.388 115.700 0.084 0.000 2.405 329 S HA 0.545 5.014 4.470 -0.001 0.000 0.291 329 S C 0.245 174.856 174.600 0.018 0.000 1.137 329 S CA -0.600 57.625 58.200 0.043 0.000 1.061 329 S CB 0.454 63.664 63.200 0.016 0.000 1.001 329 S HN 0.746 nan 8.310 nan 0.000 0.507 330 A N 5.452 128.256 122.820 -0.028 0.000 2.371 330 A HA 0.534 4.854 4.320 -0.001 0.000 0.257 330 A C -2.352 174.962 177.584 -0.450 0.000 1.089 330 A CA -1.525 50.285 52.037 -0.379 0.000 0.794 330 A CB -0.399 18.409 19.000 -0.320 0.000 1.029 330 A HN 0.447 nan 8.150 nan 0.000 0.488 331 P HA 0.066 nan 4.420 nan 0.000 0.262 331 P C 1.308 178.336 177.300 -0.454 0.000 1.182 331 P CA 0.196 62.981 63.100 -0.525 0.000 0.761 331 P CB 0.378 31.632 31.700 -0.743 0.000 0.795 332 V N 1.884 121.619 119.914 -0.298 0.000 2.370 332 V HA -0.358 3.762 4.120 -0.001 0.000 0.252 332 V C 1.761 177.722 176.094 -0.222 0.000 1.068 332 V CA 1.811 63.983 62.300 -0.214 0.000 1.061 332 V CB -1.647 30.085 31.823 -0.151 0.000 0.656 332 V HN 0.376 nan 8.190 nan 0.000 0.455 333 Q N -0.282 119.325 119.800 -0.322 0.000 2.170 333 Q HA -0.094 4.246 4.340 -0.001 0.000 0.203 333 Q C 1.816 177.754 176.000 -0.103 0.000 0.976 333 Q CA 1.977 57.617 55.803 -0.272 0.000 0.858 333 Q CB -0.405 28.075 28.738 -0.430 0.000 0.907 333 Q HN 0.866 nan 8.270 nan 0.000 0.433 334 Y N -0.504 119.630 120.300 -0.277 0.000 2.485 334 Y HA 0.171 4.721 4.550 -0.000 0.000 0.260 334 Y C 1.666 177.395 175.900 -0.284 0.000 1.173 334 Y CA -0.268 57.638 58.100 -0.324 0.000 1.252 334 Y CB -0.224 37.832 38.460 -0.673 0.000 1.123 334 Y HN 0.117 nan 8.280 nan 0.000 0.524 335 E N 1.722 121.866 120.200 -0.094 0.000 2.065 335 E HA -0.232 4.118 4.350 -0.001 0.000 0.201 335 E C 1.818 178.441 176.600 0.037 0.000 1.016 335 E CA 1.891 58.261 56.400 -0.051 0.000 0.818 335 E CB -0.025 29.636 29.700 -0.066 0.000 0.749 335 E HN 0.357 nan 8.360 nan 0.000 0.453 336 R N -0.857 119.670 120.500 0.044 0.000 2.189 336 R HA 0.027 4.367 4.340 -0.001 0.000 0.223 336 R C 2.306 178.670 176.300 0.107 0.000 1.092 336 R CA 0.904 57.041 56.100 0.061 0.000 0.989 336 R CB -0.200 30.127 30.300 0.045 0.000 0.876 336 R HN 0.347 nan 8.270 nan 0.000 0.457 337 G N -0.360 108.530 108.800 0.151 0.000 2.490 337 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.211 337 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.211 337 G C 0.388 175.457 174.900 0.282 0.000 1.159 337 G CA -0.256 44.956 45.100 0.187 0.000 0.819 337 G HN 0.242 nan 8.290 nan 0.000 0.539 338 W N 1.415 122.690 121.300 -0.042 0.000 3.310 338 W HA 0.433 5.092 4.660 -0.001 0.000 0.259 338 W C 1.119 177.799 176.519 0.268 0.000 1.324 338 W CA -1.008 56.325 57.345 -0.019 0.000 1.636 338 W CB -0.327 29.122 29.460 -0.019 0.000 1.104 338 W HN -0.059 nan 8.180 nan 0.000 0.722 339 R N 0.998 121.695 120.500 0.328 0.000 2.407 339 R HA 0.458 4.798 4.340 -0.001 0.000 0.303 339 R C -0.507 175.923 176.300 0.216 0.000 0.981 339 R CA -0.451 55.702 56.100 0.088 0.000 0.905 339 R CB 0.631 30.950 30.300 0.033 0.000 1.099 339 R HN -0.161 nan 8.270 nan 0.000 0.459 340 F N 0.000 120.016 119.950 0.111 0.000 2.286 340 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 340 F CA 0.000 58.040 58.000 0.067 0.000 1.383 340 F CB 0.000 39.026 39.000 0.043 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574