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 2czd_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIVLALDVYE GERAIKIAKS VKDYISMIKV NWPLILGSGV DIIRRLKEET DATA SEQUENCE GVEIIADLKL ADIPNTNRLI ARKVFGAGAD YVIVHTFVGR DSVMAVKELG DATA SEQUENCE EIIMVVEMSH PGALEFINPL TDRFIEVANE IEPFGVIAPG TRPERIGYIR DATA SEQUENCE DRLKEGIKIL APGIGAQGGK AKDAVKAGAD YIIVGRAIYN APNPREAAKA DATA SEQUENCE IYDEIRG 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 0.000 176.419 176.300 0.198 0.000 1.140 1 M CA 0.000 55.340 55.300 0.066 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 2 I N 2.592 123.314 120.570 0.252 0.000 2.359 2 I HA 0.541 4.710 4.170 -0.001 0.000 0.294 2 I C -0.510 175.734 176.117 0.212 0.000 0.987 2 I CA -1.095 60.338 61.300 0.221 0.000 1.225 2 I CB 1.822 39.941 38.000 0.198 0.000 1.366 2 I HN 0.322 nan 8.210 nan 0.000 0.466 3 V N 6.933 126.944 119.914 0.163 0.000 2.347 3 V HA 0.239 4.358 4.120 -0.001 0.000 0.280 3 V C -0.200 175.940 176.094 0.077 0.000 1.021 3 V CA -0.646 61.703 62.300 0.082 0.000 0.847 3 V CB 1.585 33.415 31.823 0.013 0.000 0.990 3 V HN 0.399 nan 8.190 nan 0.000 0.444 4 L N 5.871 127.138 121.223 0.072 0.000 2.278 4 L HA 0.646 4.986 4.340 -0.001 0.000 0.287 4 L C 0.722 177.635 176.870 0.071 0.000 1.072 4 L CA 0.068 54.959 54.840 0.086 0.000 0.819 4 L CB 0.852 42.964 42.059 0.088 0.000 1.176 4 L HN 0.708 nan 8.230 nan 0.000 0.435 5 A N 5.788 128.669 122.820 0.102 0.000 2.539 5 A HA 0.290 4.609 4.320 -0.001 0.000 0.306 5 A C -0.005 177.628 177.584 0.082 0.000 1.392 5 A CA -0.401 51.689 52.037 0.087 0.000 1.060 5 A CB -0.554 18.518 19.000 0.120 0.000 1.134 5 A HN 0.730 nan 8.150 nan 0.000 0.542 6 L N 2.766 123.968 121.223 -0.035 0.000 2.437 6 L HA 0.233 4.573 4.340 -0.001 0.000 0.243 6 L C -0.549 176.089 176.870 -0.387 0.000 1.346 6 L CA 0.108 54.839 54.840 -0.182 0.000 1.233 6 L CB -0.250 41.742 42.059 -0.112 0.000 1.436 6 L HN 0.468 nan 8.230 nan 0.000 0.416 7 D N 2.329 122.340 120.400 -0.649 0.000 3.057 7 D HA 0.125 4.765 4.640 -0.001 0.000 0.246 7 D C -0.425 175.027 176.300 -1.414 0.000 1.238 7 D CA 0.249 53.743 54.000 -0.842 0.000 0.949 7 D CB 0.318 40.900 40.800 -0.363 0.000 1.086 7 D HN 0.094 nan 8.370 nan 0.000 0.487 8 V N 2.193 121.451 119.914 -1.093 0.000 2.304 8 V HA 0.078 4.197 4.120 -0.001 0.000 0.278 8 V C -0.083 175.680 176.094 -0.551 0.000 1.018 8 V CA -0.729 61.100 62.300 -0.785 0.000 0.814 8 V CB 0.605 32.130 31.823 -0.495 0.000 1.021 8 V HN 0.206 nan 8.190 nan 0.000 0.440 9 Y N 1.974 122.207 120.300 -0.112 0.000 2.506 9 Y HA 0.281 4.831 4.550 0.000 0.000 0.333 9 Y C 1.041 176.916 175.900 -0.041 0.000 1.177 9 Y CA -0.405 57.657 58.100 -0.062 0.000 1.292 9 Y CB -0.100 38.336 38.460 -0.040 0.000 1.124 9 Y HN 0.611 nan 8.280 nan 0.000 0.507 10 E N -0.170 120.038 120.200 0.015 0.000 2.255 10 E HA 0.334 4.683 4.350 -0.001 0.000 0.245 10 E C 1.350 177.945 176.600 -0.008 0.000 0.909 10 E CA -0.225 56.183 56.400 0.014 0.000 0.747 10 E CB 0.462 30.161 29.700 -0.002 0.000 1.215 10 E HN 0.466 nan 8.360 nan 0.000 0.424 11 G N 4.028 112.834 108.800 0.010 0.000 2.703 11 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.222 11 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.222 11 G C 1.175 176.069 174.900 -0.010 0.000 1.183 11 G CA 0.863 45.964 45.100 0.001 0.000 0.775 11 G HN 0.541 nan 8.290 nan 0.000 0.615 12 E N 0.013 120.209 120.200 -0.005 0.000 2.085 12 E HA -0.126 4.224 4.350 -0.001 0.000 0.194 12 E C 2.470 179.063 176.600 -0.012 0.000 0.994 12 E CA 0.930 57.326 56.400 -0.006 0.000 0.801 12 E CB -0.314 29.385 29.700 -0.002 0.000 0.743 12 E HN 0.539 nan 8.360 nan 0.000 0.453 13 R N 0.502 120.992 120.500 -0.017 0.000 2.075 13 R HA -0.057 4.283 4.340 -0.001 0.000 0.232 13 R C 2.275 178.553 176.300 -0.037 0.000 1.126 13 R CA 1.273 57.360 56.100 -0.022 0.000 0.963 13 R CB -0.180 30.105 30.300 -0.025 0.000 0.858 13 R HN 0.142 nan 8.270 nan 0.000 0.435 14 A N 1.024 123.808 122.820 -0.060 0.000 1.908 14 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 14 A C 2.135 179.692 177.584 -0.046 0.000 1.181 14 A CA 1.573 53.561 52.037 -0.082 0.000 0.627 14 A CB -0.567 18.373 19.000 -0.101 0.000 0.818 14 A HN 0.369 nan 8.150 nan 0.000 0.445 15 I N -0.715 119.837 120.570 -0.030 0.000 2.252 15 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 15 I C 2.480 178.591 176.117 -0.010 0.000 1.102 15 I CA 1.538 62.828 61.300 -0.018 0.000 1.385 15 I CB -0.293 37.700 38.000 -0.013 0.000 1.064 15 I HN 0.308 nan 8.210 nan 0.000 0.414 16 K N 0.809 121.204 120.400 -0.009 0.000 2.057 16 K HA -0.130 4.190 4.320 -0.001 0.000 0.207 16 K C 2.097 178.700 176.600 0.005 0.000 1.049 16 K CA 1.402 57.688 56.287 -0.001 0.000 0.931 16 K CB -0.147 32.353 32.500 0.000 0.000 0.714 16 K HN 0.293 nan 8.250 nan 0.000 0.440 17 I N 0.934 121.506 120.570 0.004 0.000 2.252 17 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 17 I C 2.524 178.655 176.117 0.024 0.000 1.102 17 I CA 1.026 62.338 61.300 0.020 0.000 1.385 17 I CB -0.387 37.628 38.000 0.025 0.000 1.064 17 I HN 0.144 nan 8.210 nan 0.000 0.414 18 A N 0.569 123.394 122.820 0.009 0.000 1.902 18 A HA -0.241 4.079 4.320 -0.001 0.000 0.217 18 A C 2.389 179.980 177.584 0.013 0.000 1.181 18 A CA 1.604 53.648 52.037 0.013 0.000 0.623 18 A CB -0.456 18.543 19.000 -0.001 0.000 0.818 18 A HN 0.211 nan 8.150 nan 0.000 0.443 19 K N 0.087 120.491 120.400 0.006 0.000 2.097 19 K HA -0.094 4.226 4.320 -0.001 0.000 0.206 19 K C 2.258 178.862 176.600 0.007 0.000 1.049 19 K CA 1.609 57.897 56.287 0.002 0.000 0.933 19 K CB -0.399 32.101 32.500 -0.001 0.000 0.717 19 K HN 0.419 nan 8.250 nan 0.000 0.442 20 S N 0.433 116.144 115.700 0.018 0.000 2.402 20 S HA -0.079 4.391 4.470 -0.001 0.000 0.229 20 S C 1.716 176.347 174.600 0.052 0.000 1.021 20 S CA 1.285 59.503 58.200 0.030 0.000 0.974 20 S CB -0.038 63.182 63.200 0.033 0.000 0.800 20 S HN 0.250 nan 8.310 nan 0.000 0.484 21 V N -0.735 119.215 119.914 0.059 0.000 3.621 21 V HA 0.375 4.494 4.120 -0.001 0.000 0.285 21 V C 1.823 177.955 176.094 0.063 0.000 1.346 21 V CA 0.673 63.034 62.300 0.101 0.000 1.104 21 V CB -0.593 31.294 31.823 0.106 0.000 0.913 21 V HN 0.381 nan 8.190 nan 0.000 0.432 22 K N 1.103 121.509 120.400 0.009 0.000 2.107 22 K HA -0.314 4.006 4.320 -0.001 0.000 0.211 22 K C 1.634 178.172 176.600 -0.103 0.000 1.049 22 K CA 2.585 58.856 56.287 -0.027 0.000 0.927 22 K CB -0.308 32.171 32.500 -0.034 0.000 0.714 22 K HN 0.524 nan 8.250 nan 0.000 0.452 23 D N -0.650 119.618 120.400 -0.220 0.000 2.221 23 D HA -0.159 4.481 4.640 -0.001 0.000 0.204 23 D C 0.708 176.568 176.300 -0.732 0.000 0.982 23 D CA 1.244 54.940 54.000 -0.507 0.000 0.857 23 D CB -0.031 40.326 40.800 -0.738 0.000 0.934 23 D HN 0.459 nan 8.370 nan 0.000 0.475 24 Y N -0.292 119.914 120.300 -0.156 0.000 2.584 24 Y HA 0.292 4.841 4.550 -0.001 0.000 0.254 24 Y C 0.719 176.620 175.900 0.001 0.000 1.177 24 Y CA -0.623 57.348 58.100 -0.215 0.000 1.216 24 Y CB 0.192 38.531 38.460 -0.203 0.000 1.172 24 Y HN -0.103 nan 8.280 nan 0.000 0.529 25 I N -4.430 116.210 120.570 0.116 0.000 2.785 25 I HA 0.581 4.750 4.170 -0.001 0.000 0.302 25 I C 0.253 176.451 176.117 0.134 0.000 1.069 25 I CA -0.735 60.657 61.300 0.152 0.000 1.045 25 I CB 2.380 40.452 38.000 0.121 0.000 1.236 25 I HN -0.299 nan 8.210 nan 0.000 0.429 26 S N 3.432 119.238 115.700 0.178 0.000 2.497 26 S HA 0.442 4.912 4.470 -0.001 0.000 0.221 26 S C 0.295 174.966 174.600 0.119 0.000 1.037 26 S CA 0.213 58.526 58.200 0.187 0.000 0.920 26 S CB 0.083 63.486 63.200 0.337 0.000 0.800 26 S HN 0.609 nan 8.310 nan 0.000 0.505 27 M N 0.480 120.126 119.600 0.076 0.000 2.578 27 M HA 0.478 4.958 4.480 -0.001 0.000 0.276 27 M C -1.902 174.408 176.300 0.017 0.000 1.245 27 M CA -0.348 54.962 55.300 0.017 0.000 0.871 27 M CB 2.365 34.916 32.600 -0.083 0.000 1.722 27 M HN -0.066 nan 8.290 nan 0.000 0.473 28 I N 1.512 122.085 120.570 0.005 0.000 2.433 28 I HA 0.439 4.608 4.170 -0.001 0.000 0.292 28 I C -0.539 175.566 176.117 -0.019 0.000 1.001 28 I CA -0.624 60.677 61.300 0.001 0.000 1.119 28 I CB 1.950 39.949 38.000 -0.002 0.000 1.289 28 I HN 0.530 nan 8.210 nan 0.000 0.438 29 K N 6.704 127.091 120.400 -0.022 0.000 2.274 29 K HA 0.668 4.987 4.320 -0.001 0.000 0.262 29 K C -1.020 175.554 176.600 -0.044 0.000 0.961 29 K CA -0.585 55.679 56.287 -0.039 0.000 0.833 29 K CB 1.672 34.151 32.500 -0.034 0.000 1.102 29 K HN 0.508 nan 8.250 nan 0.000 0.436 30 V N 1.159 121.033 119.914 -0.067 0.000 2.815 30 V HA 0.632 4.751 4.120 -0.001 0.000 0.314 30 V C -0.806 175.234 176.094 -0.091 0.000 1.064 30 V CA -0.906 61.357 62.300 -0.063 0.000 0.952 30 V CB 1.584 33.366 31.823 -0.068 0.000 1.020 30 V HN 0.989 nan 8.190 nan 0.000 0.439 31 N N 1.009 119.690 118.700 -0.031 0.000 2.890 31 N HA 0.436 5.176 4.740 -0.001 0.000 0.317 31 N C 0.206 175.712 175.510 -0.007 0.000 1.355 31 N CA -1.017 52.001 53.050 -0.055 0.000 0.803 31 N CB 0.587 39.107 38.487 0.055 0.000 1.465 31 N HN 0.741 nan 8.380 nan 0.000 0.591 32 W N -0.749 120.540 121.300 -0.018 0.000 2.358 32 W HA 0.030 4.690 4.660 0.001 0.000 0.303 32 W C -0.849 175.628 176.519 -0.071 0.000 1.208 32 W CA 0.747 58.067 57.345 -0.043 0.000 1.274 32 W CB -1.129 28.300 29.460 -0.050 0.000 1.138 32 W HN 0.489 nan 8.180 nan 0.000 0.515 33 P HA -0.234 nan 4.420 nan 0.000 0.216 33 P C 1.697 178.936 177.300 -0.102 0.000 1.153 33 P CA 1.424 64.428 63.100 -0.160 0.000 0.858 33 P CB -0.262 31.124 31.700 -0.522 0.000 0.789 34 L N -0.885 120.411 121.223 0.122 0.000 2.056 34 L HA -0.105 4.235 4.340 -0.001 0.000 0.207 34 L C 2.181 179.120 176.870 0.115 0.000 1.078 34 L CA 1.713 56.686 54.840 0.223 0.000 0.749 34 L CB -1.145 41.050 42.059 0.226 0.000 0.901 34 L HN -0.125 nan 8.230 nan 0.000 0.433 35 I N -1.090 119.548 120.570 0.113 0.000 2.226 35 I HA -0.325 3.845 4.170 -0.001 0.000 0.245 35 I C 2.368 178.556 176.117 0.117 0.000 1.100 35 I CA 1.279 62.650 61.300 0.118 0.000 1.374 35 I CB -0.288 37.817 38.000 0.175 0.000 1.057 35 I HN 0.272 nan 8.210 nan 0.000 0.413 36 L N 0.194 121.487 121.223 0.115 0.000 2.093 36 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 36 L C 2.572 179.451 176.870 0.016 0.000 1.085 36 L CA 1.583 56.451 54.840 0.046 0.000 0.755 36 L CB -0.840 41.218 42.059 -0.001 0.000 0.904 36 L HN 0.308 nan 8.230 nan 0.000 0.435 37 G N -1.907 106.901 108.800 0.013 0.000 2.408 37 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.215 37 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.215 37 G C 1.540 176.458 174.900 0.031 0.000 1.156 37 G CA 0.680 45.788 45.100 0.014 0.000 0.793 37 G HN 0.330 nan 8.290 nan 0.000 0.535 38 S N -0.471 115.255 115.700 0.044 0.000 2.539 38 S HA 0.485 4.955 4.470 -0.001 0.000 0.221 38 S C 0.812 175.430 174.600 0.030 0.000 0.987 38 S CA 0.411 58.633 58.200 0.036 0.000 0.929 38 S CB 0.729 63.953 63.200 0.039 0.000 0.832 38 S HN 1.198 nan 8.310 nan 0.000 0.492 39 G N 0.780 109.602 108.800 0.037 0.000 2.705 39 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.686 39 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.686 39 G C 0.332 175.255 174.900 0.039 0.000 1.285 39 G CA -0.355 44.766 45.100 0.035 0.000 0.800 39 G HN 0.293 nan 8.290 nan 0.000 0.611 40 V N 0.505 120.445 119.914 0.043 0.000 2.720 40 V HA -0.077 4.043 4.120 -0.001 0.000 0.256 40 V C 2.244 178.344 176.094 0.010 0.000 1.082 40 V CA 2.823 65.142 62.300 0.031 0.000 1.101 40 V CB -0.362 31.484 31.823 0.038 0.000 0.693 40 V HN 0.740 nan 8.190 nan 0.000 0.479 41 D N -0.166 120.241 120.400 0.012 0.000 2.351 41 D HA -0.120 4.520 4.640 -0.001 0.000 0.216 41 D C 1.794 178.095 176.300 0.001 0.000 0.968 41 D CA 0.986 54.989 54.000 0.005 0.000 0.899 41 D CB -0.002 40.802 40.800 0.007 0.000 0.907 41 D HN 0.556 nan 8.370 nan 0.000 0.514 42 I N 0.765 121.337 120.570 0.004 0.000 2.454 42 I HA -0.207 3.963 4.170 -0.001 0.000 0.254 42 I C 1.974 178.085 176.117 -0.010 0.000 1.156 42 I CA 0.874 62.174 61.300 0.000 0.000 1.433 42 I CB -0.040 37.965 38.000 0.008 0.000 1.082 42 I HN -0.073 nan 8.210 nan 0.000 0.432 43 I N -0.169 120.391 120.570 -0.017 0.000 2.252 43 I HA -0.262 3.908 4.170 -0.001 0.000 0.245 43 I C 2.562 178.667 176.117 -0.019 0.000 1.102 43 I CA 1.128 62.412 61.300 -0.027 0.000 1.385 43 I CB -0.398 37.576 38.000 -0.044 0.000 1.064 43 I HN 0.175 nan 8.210 nan 0.000 0.414 44 R N 1.408 121.901 120.500 -0.013 0.000 2.090 44 R HA -0.077 4.262 4.340 -0.001 0.000 0.228 44 R C 2.264 178.559 176.300 -0.008 0.000 1.110 44 R CA 1.421 57.516 56.100 -0.009 0.000 0.973 44 R CB -0.297 30.000 30.300 -0.005 0.000 0.869 44 R HN 0.209 nan 8.270 nan 0.000 0.440 45 R N -0.156 120.340 120.500 -0.007 0.000 2.073 45 R HA -0.081 4.259 4.340 -0.001 0.000 0.234 45 R C 2.334 178.629 176.300 -0.009 0.000 1.134 45 R CA 1.806 57.903 56.100 -0.007 0.000 0.952 45 R CB -0.602 29.695 30.300 -0.005 0.000 0.850 45 R HN 0.211 nan 8.270 nan 0.000 0.433 46 L N 0.707 121.923 121.223 -0.012 0.000 2.046 46 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 46 L C 2.537 179.401 176.870 -0.011 0.000 1.077 46 L CA 1.207 56.039 54.840 -0.013 0.000 0.747 46 L CB -0.340 41.709 42.059 -0.017 0.000 0.896 46 L HN 0.063 nan 8.230 nan 0.000 0.432 47 K N 0.235 120.628 120.400 -0.012 0.000 2.057 47 K HA -0.177 4.143 4.320 -0.001 0.000 0.207 47 K C 1.999 178.592 176.600 -0.011 0.000 1.049 47 K CA 1.457 57.737 56.287 -0.012 0.000 0.931 47 K CB -0.108 32.384 32.500 -0.014 0.000 0.714 47 K HN 0.157 nan 8.250 nan 0.000 0.440 48 E N 0.544 120.739 120.200 -0.010 0.000 2.106 48 E HA -0.133 4.217 4.350 -0.001 0.000 0.192 48 E C 1.860 178.455 176.600 -0.008 0.000 0.984 48 E CA 0.884 57.279 56.400 -0.009 0.000 0.806 48 E CB -0.013 29.683 29.700 -0.007 0.000 0.750 48 E HN 0.385 nan 8.360 nan 0.000 0.458 49 E N -0.143 120.052 120.200 -0.008 0.000 2.158 49 E HA -0.071 4.278 4.350 -0.001 0.000 0.191 49 E C 2.029 178.624 176.600 -0.009 0.000 0.982 49 E CA 1.566 57.961 56.400 -0.008 0.000 0.823 49 E CB 0.080 29.776 29.700 -0.008 0.000 0.766 49 E HN 0.384 nan 8.360 nan 0.000 0.468 50 T N -4.231 110.318 114.554 -0.009 0.000 2.955 50 T HA 0.273 4.623 4.350 -0.001 0.000 0.251 50 T C 1.560 176.255 174.700 -0.008 0.000 1.002 50 T CA 0.828 62.923 62.100 -0.008 0.000 0.970 50 T CB 0.608 69.473 68.868 -0.006 0.000 1.091 50 T HN 0.175 nan 8.240 nan 0.000 0.495 51 G N 1.277 110.073 108.800 -0.008 0.000 2.166 51 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.260 51 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.260 51 G C 0.078 174.977 174.900 -0.002 0.000 0.986 51 G CA 0.317 45.413 45.100 -0.007 0.000 0.683 51 G HN 0.788 nan 8.290 nan 0.000 0.527 52 V N 0.508 120.423 119.914 0.002 0.000 2.567 52 V HA 0.352 4.472 4.120 -0.001 0.000 0.289 52 V C 0.909 177.012 176.094 0.015 0.000 1.049 52 V CA -0.787 61.520 62.300 0.013 0.000 0.969 52 V CB 1.678 33.510 31.823 0.015 0.000 0.995 52 V HN 0.420 nan 8.190 nan 0.000 0.471 53 E N 3.172 123.392 120.200 0.032 0.000 2.415 53 E HA 0.256 4.605 4.350 -0.001 0.000 0.262 53 E C -0.838 175.790 176.600 0.046 0.000 1.038 53 E CA 0.156 56.583 56.400 0.044 0.000 0.921 53 E CB 0.779 30.543 29.700 0.106 0.000 0.950 53 E HN 0.450 nan 8.360 nan 0.000 0.438 54 I N 3.619 124.215 120.570 0.043 0.000 2.433 54 I HA 0.316 4.486 4.170 -0.001 0.000 0.292 54 I C -0.317 175.844 176.117 0.073 0.000 1.001 54 I CA -0.599 60.718 61.300 0.028 0.000 1.119 54 I CB 1.318 39.311 38.000 -0.012 0.000 1.289 54 I HN 0.293 nan 8.210 nan 0.000 0.438 55 I N 5.317 125.906 120.570 0.030 0.000 2.354 55 I HA 0.449 4.618 4.170 -0.001 0.000 0.292 55 I C 0.277 176.347 176.117 -0.077 0.000 0.989 55 I CA -0.454 60.856 61.300 0.016 0.000 1.188 55 I CB 1.742 39.708 38.000 -0.058 0.000 1.342 55 I HN 0.604 nan 8.210 nan 0.000 0.457 56 A N 4.590 127.327 122.820 -0.138 0.000 2.294 56 A HA 0.230 4.549 4.320 -0.001 0.000 0.316 56 A C -0.167 177.253 177.584 -0.274 0.000 1.359 56 A CA -0.416 51.470 52.037 -0.252 0.000 0.956 56 A CB 0.034 18.818 19.000 -0.360 0.000 1.155 56 A HN 0.673 nan 8.150 nan 0.000 0.544 57 D N 3.484 123.737 120.400 -0.245 0.000 2.551 57 D HA 0.211 4.850 4.640 -0.001 0.000 0.223 57 D C 0.716 176.824 176.300 -0.321 0.000 1.144 57 D CA 0.071 53.945 54.000 -0.209 0.000 1.025 57 D CB -0.049 40.678 40.800 -0.122 0.000 1.085 57 D HN 0.538 nan 8.370 nan 0.000 0.506 58 L N 1.454 122.436 121.223 -0.401 0.000 2.463 58 L HA 0.143 4.483 4.340 -0.001 0.000 0.219 58 L C 1.089 177.910 176.870 -0.082 0.000 1.088 58 L CA -0.175 54.344 54.840 -0.535 0.000 0.849 58 L CB -0.214 41.439 42.059 -0.676 0.000 1.012 58 L HN 0.174 nan 8.230 nan 0.000 0.468 59 K N 1.765 122.107 120.400 -0.096 0.000 3.257 59 K HA -0.164 4.156 4.320 -0.001 0.000 0.270 59 K C -0.314 176.362 176.600 0.127 0.000 0.984 59 K CA 0.225 56.463 56.287 -0.082 0.000 0.739 59 K CB -1.685 30.755 32.500 -0.100 0.000 1.351 59 K HN 0.301 nan 8.250 nan 0.000 0.463 60 L N 0.288 121.568 121.223 0.094 0.000 2.525 60 L HA 0.021 4.361 4.340 -0.001 0.000 0.278 60 L C 1.132 178.115 176.870 0.188 0.000 1.218 60 L CA 0.617 55.553 54.840 0.159 0.000 0.878 60 L CB 0.500 42.617 42.059 0.098 0.000 1.127 60 L HN 0.503 nan 8.230 nan 0.000 0.492 61 A N 2.192 125.113 122.820 0.168 0.000 2.709 61 A HA 0.224 4.543 4.320 -0.001 0.000 0.241 61 A C -0.266 177.352 177.584 0.057 0.000 0.879 61 A CA -0.484 51.622 52.037 0.116 0.000 1.120 61 A CB 0.008 19.056 19.000 0.080 0.000 1.226 61 A HN 0.679 nan 8.150 nan 0.000 0.468 62 D N 0.242 120.682 120.400 0.066 0.000 2.549 62 D HA 0.471 5.111 4.640 -0.001 0.000 0.270 62 D C 0.657 176.980 176.300 0.039 0.000 1.181 62 D CA -0.329 53.695 54.000 0.040 0.000 1.070 62 D CB 1.248 42.073 40.800 0.042 0.000 1.154 62 D HN 0.470 nan 8.370 nan 0.000 0.602 63 I N -1.923 118.663 120.570 0.028 0.000 2.938 63 I HA 0.152 4.321 4.170 -0.001 0.000 0.285 63 I C -1.805 174.334 176.117 0.037 0.000 1.182 63 I CA -1.283 60.035 61.300 0.029 0.000 1.388 63 I CB 0.245 38.257 38.000 0.019 0.000 1.390 63 I HN 0.118 nan 8.210 nan 0.000 0.600 64 P HA -0.202 nan 4.420 nan 0.000 0.215 64 P C 1.198 178.523 177.300 0.041 0.000 1.163 64 P CA 1.979 65.105 63.100 0.042 0.000 0.894 64 P CB -0.031 31.692 31.700 0.038 0.000 0.791 65 N N -1.778 116.942 118.700 0.033 0.000 2.166 65 N HA -0.115 4.625 4.740 -0.001 0.000 0.186 65 N C 1.469 177.001 175.510 0.036 0.000 1.019 65 N CA 1.723 54.793 53.050 0.032 0.000 0.856 65 N CB -0.698 37.803 38.487 0.024 0.000 0.993 65 N HN 0.009 nan 8.380 nan 0.000 0.426 66 T N -0.080 114.494 114.554 0.034 0.000 2.857 66 T HA -0.018 4.332 4.350 -0.001 0.000 0.266 66 T C 1.515 176.247 174.700 0.053 0.000 1.048 66 T CA 0.854 62.975 62.100 0.037 0.000 1.139 66 T CB -0.334 68.550 68.868 0.027 0.000 0.874 66 T HN 0.259 nan 8.240 nan 0.000 0.455 67 N N 1.076 119.811 118.700 0.058 0.000 2.104 67 N HA -0.063 4.677 4.740 -0.001 0.000 0.190 67 N C 1.872 177.423 175.510 0.068 0.000 1.024 67 N CA 0.949 54.040 53.050 0.069 0.000 0.853 67 N CB -0.281 38.248 38.487 0.069 0.000 1.008 67 N HN 0.367 nan 8.380 nan 0.000 0.424 68 R N 0.668 121.207 120.500 0.066 0.000 2.073 68 R HA -0.040 4.300 4.340 -0.001 0.000 0.234 68 R C 2.036 178.378 176.300 0.069 0.000 1.134 68 R CA 1.033 57.176 56.100 0.072 0.000 0.952 68 R CB -0.360 29.975 30.300 0.059 0.000 0.850 68 R HN 0.194 nan 8.270 nan 0.000 0.433 69 L N 0.490 121.747 121.223 0.056 0.000 2.046 69 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 69 L C 2.506 179.411 176.870 0.058 0.000 1.077 69 L CA 1.301 56.172 54.840 0.052 0.000 0.747 69 L CB -0.359 41.725 42.059 0.041 0.000 0.896 69 L HN 0.279 nan 8.230 nan 0.000 0.432 70 I N -0.247 120.364 120.570 0.067 0.000 2.252 70 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 70 I C 2.815 178.937 176.117 0.009 0.000 1.102 70 I CA 1.143 62.490 61.300 0.079 0.000 1.385 70 I CB -0.479 37.605 38.000 0.140 0.000 1.064 70 I HN 0.194 nan 8.210 nan 0.000 0.414 71 A N 0.812 123.632 122.820 0.000 0.000 1.902 71 A HA -0.259 4.060 4.320 -0.001 0.000 0.217 71 A C 2.424 180.060 177.584 0.087 0.000 1.181 71 A CA 1.887 53.890 52.037 -0.056 0.000 0.623 71 A CB -0.681 18.388 19.000 0.116 0.000 0.818 71 A HN 0.351 nan 8.150 nan 0.000 0.443 72 R N -0.386 120.189 120.500 0.125 0.000 2.083 72 R HA -0.219 4.120 4.340 -0.001 0.000 0.237 72 R C 2.204 178.558 176.300 0.089 0.000 1.137 72 R CA 2.134 58.311 56.100 0.129 0.000 0.951 72 R CB -0.206 30.143 30.300 0.083 0.000 0.851 72 R HN 0.384 nan 8.270 nan 0.000 0.434 73 K N -0.259 120.170 120.400 0.049 0.000 2.057 73 K HA -0.058 4.262 4.320 -0.001 0.000 0.206 73 K C 1.788 178.389 176.600 0.002 0.000 1.050 73 K CA 1.592 57.897 56.287 0.031 0.000 0.935 73 K CB -0.143 32.379 32.500 0.037 0.000 0.715 73 K HN 0.087 nan 8.250 nan 0.000 0.439 74 V N 0.321 120.196 119.914 -0.064 0.000 2.379 74 V HA -0.141 3.978 4.120 -0.001 0.000 0.245 74 V C 1.960 177.977 176.094 -0.130 0.000 1.044 74 V CA 1.532 63.737 62.300 -0.158 0.000 1.036 74 V CB -0.575 31.059 31.823 -0.316 0.000 0.664 74 V HN 0.163 nan 8.190 nan 0.000 0.453 75 F N 1.634 121.550 119.950 -0.058 0.000 2.186 75 F HA 0.005 4.532 4.527 -0.000 0.000 0.299 75 F C 2.414 178.178 175.800 -0.060 0.000 1.090 75 F CA 1.239 59.196 58.000 -0.073 0.000 1.307 75 F CB -1.366 37.590 39.000 -0.072 0.000 1.019 75 F HN 0.195 nan 8.300 nan 0.000 0.489 76 G N -0.571 108.317 108.800 0.146 0.000 2.450 76 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.220 76 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.220 76 G C 1.799 176.721 174.900 0.038 0.000 1.130 76 G CA 0.770 45.913 45.100 0.072 0.000 0.760 76 G HN 0.444 nan 8.290 nan 0.000 0.557 77 A N -0.750 122.083 122.820 0.022 0.000 2.208 77 A HA 0.479 4.799 4.320 -0.001 0.000 0.209 77 A C 1.915 179.499 177.584 -0.000 0.000 1.161 77 A CA 1.503 53.542 52.037 0.004 0.000 0.782 77 A CB -0.188 18.806 19.000 -0.011 0.000 0.816 77 A HN 1.527 nan 8.150 nan 0.000 0.477 78 G N -2.583 106.224 108.800 0.012 0.000 2.273 78 G HA2 0.235 4.195 3.960 -0.001 0.000 0.162 78 G HA3 0.235 4.195 3.960 -0.001 0.000 0.162 78 G C 0.372 175.275 174.900 0.004 0.000 1.006 78 G CA -0.022 45.081 45.100 0.004 0.000 0.704 78 G HN 1.346 nan 8.290 nan 0.000 0.487 79 A N 0.446 123.270 122.820 0.007 0.000 2.498 79 A HA 0.531 4.851 4.320 -0.001 0.000 0.239 79 A C 1.015 178.652 177.584 0.089 0.000 1.068 79 A CA 0.977 53.011 52.037 -0.006 0.000 0.766 79 A CB 0.291 19.203 19.000 -0.147 0.000 1.003 79 A HN 0.201 nan 8.150 nan 0.000 0.497 80 D N -0.441 119.939 120.400 -0.033 0.000 2.338 80 D HA 0.135 4.775 4.640 -0.001 0.000 0.208 80 D C -0.745 175.241 176.300 -0.523 0.000 0.997 80 D CA 1.353 55.171 54.000 -0.304 0.000 0.880 80 D CB 0.257 40.779 40.800 -0.463 0.000 0.980 80 D HN 0.619 nan 8.370 nan 0.000 0.509 81 Y N -0.364 119.982 120.300 0.077 0.000 2.534 81 Y HA 0.433 4.982 4.550 -0.001 0.000 0.345 81 Y C -0.385 175.486 175.900 -0.049 0.000 1.031 81 Y CA -1.043 57.099 58.100 0.070 0.000 1.022 81 Y CB 2.089 40.474 38.460 -0.125 0.000 1.292 81 Y HN -0.423 nan 8.280 nan 0.000 0.459 82 V N 4.027 124.003 119.914 0.104 0.000 2.588 82 V HA 0.429 4.548 4.120 -0.001 0.000 0.304 82 V C -0.276 175.800 176.094 -0.031 0.000 1.042 82 V CA -0.893 61.322 62.300 -0.141 0.000 0.877 82 V CB 1.937 33.527 31.823 -0.389 0.000 0.996 82 V HN 0.611 nan 8.190 nan 0.000 0.425 83 I N 5.624 126.141 120.570 -0.090 0.000 2.416 83 I HA 0.419 4.589 4.170 -0.001 0.000 0.288 83 I C -0.118 175.947 176.117 -0.087 0.000 1.051 83 I CA -0.194 61.062 61.300 -0.073 0.000 1.375 83 I CB 1.347 39.284 38.000 -0.104 0.000 1.407 83 I HN 0.524 nan 8.210 nan 0.000 0.516 84 V N 3.286 123.167 119.914 -0.055 0.000 2.876 84 V HA 0.509 4.629 4.120 -0.001 0.000 0.312 84 V C -0.161 175.899 176.094 -0.055 0.000 1.085 84 V CA -0.871 61.412 62.300 -0.028 0.000 0.945 84 V CB 1.765 33.606 31.823 0.030 0.000 1.017 84 V HN 0.540 nan 8.190 nan 0.000 0.428 85 H N 1.949 121.020 119.070 0.002 0.000 2.607 85 H HA 0.375 4.933 4.556 0.002 0.000 0.367 85 H C 0.883 176.164 175.328 -0.079 0.000 1.181 85 H CA 0.713 56.742 56.048 -0.032 0.000 1.402 85 H CB 2.078 31.840 29.762 0.001 0.000 1.474 85 H HN 0.913 nan 8.280 nan 0.000 0.596 86 T N 2.409 116.928 114.554 -0.057 0.000 3.039 86 T HA -0.068 4.282 4.350 -0.001 0.000 0.250 86 T C 1.837 176.395 174.700 -0.237 0.000 1.052 86 T CA -0.001 61.959 62.100 -0.233 0.000 1.125 86 T CB -0.056 68.493 68.868 -0.531 0.000 0.908 86 T HN 0.349 nan 8.240 nan 0.000 0.473 87 F N 2.153 121.841 119.950 -0.437 0.000 2.154 87 F HA -0.128 4.399 4.527 -0.000 0.000 0.301 87 F C 2.099 177.877 175.800 -0.036 0.000 1.087 87 F CA 0.796 58.683 58.000 -0.189 0.000 1.274 87 F CB -0.384 38.529 39.000 -0.146 0.000 1.009 87 F HN -0.050 nan 8.300 nan 0.000 0.485 88 V N -0.708 119.324 119.914 0.198 0.000 3.217 88 V HA 0.204 4.323 4.120 -0.001 0.000 0.264 88 V C 0.919 177.077 176.094 0.107 0.000 1.135 88 V CA 0.815 63.197 62.300 0.137 0.000 1.142 88 V CB -1.140 30.731 31.823 0.079 0.000 0.754 88 V HN 0.533 nan 8.190 nan 0.000 0.484 89 G N -0.234 108.621 108.800 0.092 0.000 2.428 89 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.681 89 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.681 89 G C -0.004 174.931 174.900 0.059 0.000 1.340 89 G CA -0.329 44.815 45.100 0.074 0.000 0.915 89 G HN 0.044 nan 8.290 nan 0.000 0.645 90 R N 0.087 120.620 120.500 0.055 0.000 2.115 90 R HA -0.049 4.291 4.340 -0.001 0.000 0.230 90 R C 2.337 178.666 176.300 0.048 0.000 1.111 90 R CA 2.094 58.224 56.100 0.050 0.000 0.976 90 R CB -0.158 30.171 30.300 0.048 0.000 0.870 90 R HN 0.720 nan 8.270 nan 0.000 0.445 91 D N -0.030 120.398 120.400 0.047 0.000 2.117 91 D HA -0.106 4.534 4.640 -0.001 0.000 0.198 91 D C 1.542 177.871 176.300 0.049 0.000 0.982 91 D CA 1.230 55.256 54.000 0.044 0.000 0.828 91 D CB -0.511 40.313 40.800 0.039 0.000 0.967 91 D HN -0.073 nan 8.370 nan 0.000 0.464 92 S N -0.342 115.390 115.700 0.053 0.000 2.402 92 S HA -0.057 4.413 4.470 -0.001 0.000 0.229 92 S C 2.179 176.818 174.600 0.064 0.000 1.021 92 S CA 0.690 58.925 58.200 0.059 0.000 0.974 92 S CB -0.179 63.059 63.200 0.062 0.000 0.800 92 S HN 0.189 nan 8.310 nan 0.000 0.484 93 V N 1.858 121.809 119.914 0.062 0.000 2.323 93 V HA -0.101 4.019 4.120 -0.001 0.000 0.244 93 V C 2.308 178.443 176.094 0.070 0.000 1.041 93 V CA 1.265 63.604 62.300 0.065 0.000 1.025 93 V CB -0.470 31.387 31.823 0.057 0.000 0.656 93 V HN 0.448 nan 8.190 nan 0.000 0.451 94 M N -0.024 119.612 119.600 0.060 0.000 2.374 94 M HA -0.038 4.442 4.480 -0.001 0.000 0.264 94 M C 2.303 178.639 176.300 0.059 0.000 1.067 94 M CA 1.703 57.037 55.300 0.056 0.000 1.103 94 M CB -1.474 31.153 32.600 0.045 0.000 1.402 94 M HN 0.408 nan 8.290 nan 0.000 0.444 95 A N -0.353 122.504 122.820 0.062 0.000 2.019 95 A HA -0.038 4.281 4.320 -0.001 0.000 0.219 95 A C 2.381 180.019 177.584 0.091 0.000 1.164 95 A CA 1.427 53.503 52.037 0.065 0.000 0.644 95 A CB -0.595 18.441 19.000 0.060 0.000 0.805 95 A HN 0.312 nan 8.150 nan 0.000 0.449 96 V N -0.373 119.607 119.914 0.110 0.000 2.426 96 V HA -0.118 4.002 4.120 -0.001 0.000 0.242 96 V C 2.367 178.581 176.094 0.201 0.000 1.036 96 V CA 1.866 64.272 62.300 0.177 0.000 1.044 96 V CB -0.560 31.355 31.823 0.152 0.000 0.688 96 V HN 0.605 nan 8.190 nan 0.000 0.462 97 K N 0.430 120.906 120.400 0.128 0.000 2.211 97 K HA -0.263 4.057 4.320 -0.001 0.000 0.204 97 K C 2.149 178.758 176.600 0.014 0.000 1.047 97 K CA 1.767 58.102 56.287 0.081 0.000 0.935 97 K CB -0.086 32.456 32.500 0.070 0.000 0.728 97 K HN 0.588 nan 8.250 nan 0.000 0.452 98 E N 0.428 120.644 120.200 0.026 0.000 2.160 98 E HA -0.192 4.157 4.350 -0.001 0.000 0.195 98 E C 1.529 178.097 176.600 -0.053 0.000 0.991 98 E CA 1.062 57.459 56.400 -0.004 0.000 0.810 98 E CB 0.066 29.777 29.700 0.018 0.000 0.742 98 E HN 0.375 nan 8.360 nan 0.000 0.466 99 L N -0.899 120.291 121.223 -0.054 0.000 2.554 99 L HA 0.353 4.693 4.340 -0.001 0.000 0.225 99 L C 1.035 177.494 176.870 -0.684 0.000 1.104 99 L CA 0.202 54.940 54.840 -0.171 0.000 0.866 99 L CB 0.807 42.912 42.059 0.077 0.000 1.047 99 L HN 0.143 nan 8.230 nan 0.000 0.468 100 G N -0.575 107.741 108.800 -0.805 0.000 2.349 100 G HA2 0.201 4.161 3.960 -0.001 0.000 0.294 100 G HA3 0.201 4.161 3.960 -0.001 0.000 0.294 100 G C -1.551 173.069 174.900 -0.468 0.000 1.380 100 G CA -0.765 43.557 45.100 -1.296 0.000 0.811 100 G HN -0.074 nan 8.290 nan 0.000 0.519 101 E N -0.491 119.525 120.200 -0.308 0.000 2.383 101 E HA 0.455 4.804 4.350 -0.001 0.000 0.264 101 E C 0.098 176.864 176.600 0.277 0.000 1.050 101 E CA 0.022 56.432 56.400 0.016 0.000 0.896 101 E CB 1.428 31.084 29.700 -0.074 0.000 0.982 101 E HN 0.561 nan 8.360 nan 0.000 0.424 102 I N -1.234 119.512 120.570 0.295 0.000 2.892 102 I HA 0.603 4.773 4.170 -0.001 0.000 0.306 102 I C -0.800 175.479 176.117 0.270 0.000 1.078 102 I CA -1.154 60.310 61.300 0.273 0.000 1.032 102 I CB 1.650 39.765 38.000 0.192 0.000 1.229 102 I HN 0.348 nan 8.210 nan 0.000 0.435 103 I N 3.647 124.324 120.570 0.178 0.000 2.466 103 I HA 0.429 4.599 4.170 -0.001 0.000 0.289 103 I C -0.588 175.564 176.117 0.060 0.000 1.026 103 I CA -0.485 60.893 61.300 0.131 0.000 1.078 103 I CB 2.098 40.148 38.000 0.084 0.000 1.249 103 I HN 0.516 nan 8.210 nan 0.000 0.429 104 M N 5.506 125.136 119.600 0.049 0.000 2.363 104 M HA 0.444 4.924 4.480 -0.001 0.000 0.343 104 M C -0.676 175.620 176.300 -0.008 0.000 1.165 104 M CA -0.912 54.396 55.300 0.014 0.000 1.046 104 M CB 2.142 34.759 32.600 0.029 0.000 1.648 104 M HN 0.183 nan 8.290 nan 0.000 0.452 105 V N 3.694 123.573 119.914 -0.059 0.000 2.385 105 V HA 0.130 4.250 4.120 -0.001 0.000 0.269 105 V C 0.701 176.806 176.094 0.018 0.000 1.043 105 V CA -0.209 62.064 62.300 -0.045 0.000 0.906 105 V CB 1.014 32.722 31.823 -0.191 0.000 0.995 105 V HN 0.861 nan 8.190 nan 0.000 0.467 106 V N 1.487 121.471 119.914 0.117 0.000 3.604 106 V HA 0.515 4.635 4.120 -0.001 0.000 0.277 106 V C 0.296 176.603 176.094 0.354 0.000 1.399 106 V CA 0.345 62.801 62.300 0.259 0.000 1.034 106 V CB 0.248 32.215 31.823 0.239 0.000 0.824 106 V HN 0.814 nan 8.190 nan 0.000 0.439 107 E N 0.070 120.418 120.200 0.246 0.000 2.363 107 E HA 0.607 4.957 4.350 -0.001 0.000 0.281 107 E C -1.595 175.118 176.600 0.188 0.000 0.953 107 E CA -0.682 55.848 56.400 0.218 0.000 0.778 107 E CB 2.265 32.055 29.700 0.149 0.000 1.220 107 E HN 0.330 nan 8.360 nan 0.000 0.431 108 M N 1.411 121.127 119.600 0.192 0.000 2.716 108 M HA 0.353 4.833 4.480 -0.001 0.000 0.307 108 M C 0.428 176.821 176.300 0.155 0.000 1.223 108 M CA -0.620 54.811 55.300 0.218 0.000 0.871 108 M CB 2.103 34.929 32.600 0.378 0.000 1.739 108 M HN 0.517 nan 8.290 nan 0.000 0.475 109 S N -1.151 114.678 115.700 0.215 0.000 2.486 109 S HA 0.021 4.490 4.470 -0.001 0.000 0.220 109 S C 0.424 175.112 174.600 0.147 0.000 1.011 109 S CA 0.109 58.398 58.200 0.148 0.000 0.921 109 S CB -0.330 62.949 63.200 0.132 0.000 0.785 109 S HN 0.708 nan 8.310 nan 0.000 0.517 110 H N 0.680 119.785 119.070 0.058 0.000 2.546 110 H HA 0.326 4.881 4.556 -0.002 0.000 0.365 110 H C -2.486 172.867 175.328 0.042 0.000 1.220 110 H CA -1.936 54.142 56.048 0.049 0.000 1.386 110 H CB -0.463 29.333 29.762 0.057 0.000 1.510 110 H HN -0.179 nan 8.280 nan 0.000 0.591 111 P HA -0.107 nan 4.420 nan 0.000 0.216 111 P C 1.716 178.914 177.300 -0.170 0.000 1.153 111 P CA 2.350 65.408 63.100 -0.071 0.000 0.858 111 P CB -0.373 31.332 31.700 0.007 0.000 0.789 112 G N -0.193 108.513 108.800 -0.156 0.000 2.470 112 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.220 112 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.220 112 G C 1.573 176.300 174.900 -0.288 0.000 1.121 112 G CA 0.715 45.751 45.100 -0.108 0.000 0.766 112 G HN 0.337 nan 8.290 nan 0.000 0.553 113 A N 0.678 123.044 122.820 -0.758 0.000 2.019 113 A HA 0.081 4.401 4.320 -0.001 0.000 0.219 113 A C 2.126 179.634 177.584 -0.126 0.000 1.164 113 A CA 0.928 52.744 52.037 -0.368 0.000 0.644 113 A CB -0.188 18.603 19.000 -0.348 0.000 0.805 113 A HN 0.291 nan 8.150 nan 0.000 0.449 114 L N -0.095 121.033 121.223 -0.159 0.000 2.465 114 L HA -0.063 4.276 4.340 -0.001 0.000 0.224 114 L C 2.017 178.794 176.870 -0.154 0.000 1.145 114 L CA 1.341 56.109 54.840 -0.119 0.000 0.834 114 L CB -1.608 40.382 42.059 -0.115 0.000 0.944 114 L HN 0.539 nan 8.230 nan 0.000 0.451 115 E N -0.855 119.221 120.200 -0.206 0.000 2.051 115 E HA -0.094 4.256 4.350 -0.001 0.000 0.189 115 E C 1.486 177.677 176.600 -0.681 0.000 0.979 115 E CA 1.279 57.392 56.400 -0.479 0.000 0.803 115 E CB 0.096 29.476 29.700 -0.533 0.000 0.761 115 E HN 0.425 nan 8.360 nan 0.000 0.451 116 F N -1.464 118.555 119.950 0.115 0.000 2.570 116 F HA 0.166 4.693 4.527 -0.000 0.000 0.290 116 F C 1.836 177.845 175.800 0.349 0.000 0.910 116 F CA -0.369 57.769 58.000 0.229 0.000 1.119 116 F CB 0.270 39.443 39.000 0.288 0.000 0.922 116 F HN -0.119 nan 8.300 nan 0.000 0.703 117 I N 1.104 122.018 120.570 0.574 0.000 2.110 117 I HA -0.230 3.940 4.170 -0.001 0.000 0.236 117 I C 1.683 177.986 176.117 0.311 0.000 1.068 117 I CA 1.498 63.165 61.300 0.610 0.000 1.333 117 I CB -1.066 37.258 38.000 0.541 0.000 1.054 117 I HN 0.168 nan 8.210 nan 0.000 0.402 118 N N 0.946 119.748 118.700 0.171 0.000 2.223 118 N HA -0.119 4.621 4.740 -0.001 0.000 0.185 118 N C -0.904 174.595 175.510 -0.018 0.000 1.016 118 N CA 1.188 54.276 53.050 0.063 0.000 0.863 118 N CB -1.592 36.898 38.487 0.006 0.000 0.983 118 N HN 0.288 nan 8.380 nan 0.000 0.429 119 P HA 0.002 nan 4.420 nan 0.000 0.223 119 P C 0.949 178.165 177.300 -0.140 0.000 1.151 119 P CA 0.797 63.856 63.100 -0.068 0.000 0.787 119 P CB 0.152 31.825 31.700 -0.046 0.000 0.788 120 L N -2.288 118.784 121.223 -0.253 0.000 2.607 120 L HA 0.073 4.413 4.340 -0.001 0.000 0.228 120 L C 1.824 178.279 176.870 -0.691 0.000 1.123 120 L CA 0.370 54.846 54.840 -0.606 0.000 0.890 120 L CB -0.745 40.639 42.059 -1.123 0.000 1.103 120 L HN -0.055 nan 8.230 nan 0.000 0.468 121 T N -0.325 114.076 114.554 -0.255 0.000 2.699 121 T HA -0.222 4.127 4.350 -0.001 0.000 0.268 121 T C 1.321 176.037 174.700 0.027 0.000 1.036 121 T CA 1.807 63.906 62.100 -0.002 0.000 1.147 121 T CB -0.143 68.787 68.868 0.103 0.000 0.862 121 T HN 0.329 nan 8.240 nan 0.000 0.446 122 D N 0.683 121.089 120.400 0.010 0.000 2.123 122 D HA -0.056 4.583 4.640 -0.001 0.000 0.196 122 D C 2.387 178.679 176.300 -0.013 0.000 0.992 122 D CA 0.984 55.010 54.000 0.043 0.000 0.833 122 D CB -0.212 40.611 40.800 0.039 0.000 0.954 122 D HN 0.379 nan 8.370 nan 0.000 0.455 123 R N -0.497 119.929 120.500 -0.125 0.000 2.090 123 R HA -0.037 4.303 4.340 -0.001 0.000 0.228 123 R C 2.182 178.506 176.300 0.040 0.000 1.110 123 R CA 0.578 56.614 56.100 -0.106 0.000 0.973 123 R CB -0.241 29.923 30.300 -0.227 0.000 0.869 123 R HN 0.174 nan 8.270 nan 0.000 0.440 124 F N 0.972 120.920 119.950 -0.004 0.000 2.234 124 F HA -0.060 4.465 4.527 -0.003 0.000 0.299 124 F C 2.132 177.951 175.800 0.032 0.000 1.087 124 F CA 0.399 58.406 58.000 0.011 0.000 1.340 124 F CB -0.596 38.423 39.000 0.032 0.000 1.031 124 F HN -0.068 nan 8.300 nan 0.000 0.500 125 I N -0.080 120.621 120.570 0.219 0.000 2.286 125 I HA -0.260 3.910 4.170 -0.001 0.000 0.248 125 I C 2.164 178.336 176.117 0.092 0.000 1.115 125 I CA 1.291 62.672 61.300 0.135 0.000 1.392 125 I CB -0.441 37.619 38.000 0.100 0.000 1.065 125 I HN 0.153 nan 8.210 nan 0.000 0.418 126 E N 0.276 120.523 120.200 0.078 0.000 2.077 126 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 126 E C 2.310 178.950 176.600 0.067 0.000 0.989 126 E CA 1.363 57.795 56.400 0.053 0.000 0.800 126 E CB -0.086 29.635 29.700 0.035 0.000 0.746 126 E HN 0.310 nan 8.360 nan 0.000 0.452 127 V N 1.441 121.416 119.914 0.102 0.000 2.343 127 V HA -0.266 3.853 4.120 -0.001 0.000 0.247 127 V C 2.362 178.502 176.094 0.077 0.000 1.051 127 V CA 1.807 64.164 62.300 0.095 0.000 1.036 127 V CB -0.760 31.139 31.823 0.127 0.000 0.654 127 V HN 0.319 nan 8.190 nan 0.000 0.451 128 A N 0.481 123.352 122.820 0.086 0.000 1.933 128 A HA -0.237 4.083 4.320 -0.001 0.000 0.218 128 A C 2.043 179.658 177.584 0.050 0.000 1.175 128 A CA 2.048 54.125 52.037 0.067 0.000 0.628 128 A CB -0.687 18.356 19.000 0.071 0.000 0.814 128 A HN 0.586 nan 8.150 nan 0.000 0.444 129 N N 0.033 118.760 118.700 0.046 0.000 2.223 129 N HA -0.124 4.616 4.740 -0.001 0.000 0.185 129 N C 1.611 177.139 175.510 0.030 0.000 1.016 129 N CA 1.509 54.577 53.050 0.030 0.000 0.863 129 N CB -0.326 38.175 38.487 0.023 0.000 0.983 129 N HN 0.694 nan 8.380 nan 0.000 0.429 130 E N 0.265 120.487 120.200 0.036 0.000 2.046 130 E HA 0.022 4.372 4.350 -0.001 0.000 0.190 130 E C 1.867 178.489 176.600 0.036 0.000 0.982 130 E CA 0.564 56.984 56.400 0.033 0.000 0.800 130 E CB 0.028 29.750 29.700 0.036 0.000 0.756 130 E HN 0.314 nan 8.360 nan 0.000 0.449 131 I N 0.882 121.477 120.570 0.043 0.000 2.500 131 I HA -0.135 4.035 4.170 -0.001 0.000 0.252 131 I C -0.043 176.103 176.117 0.049 0.000 1.142 131 I CA 0.522 61.850 61.300 0.047 0.000 1.451 131 I CB -0.117 37.915 38.000 0.053 0.000 1.093 131 I HN 0.070 nan 8.210 nan 0.000 0.430 132 E N 0.708 120.936 120.200 0.046 0.000 2.252 132 E HA -0.167 4.182 4.350 -0.001 0.000 0.199 132 E C -2.122 174.519 176.600 0.069 0.000 1.352 132 E CA -0.398 56.030 56.400 0.046 0.000 0.682 132 E CB -1.329 28.394 29.700 0.038 0.000 1.142 132 E HN 0.395 nan 8.360 nan 0.000 0.367 133 P HA -0.051 nan 4.420 nan 0.000 0.275 133 P C 0.493 177.889 177.300 0.161 0.000 1.266 133 P CA -0.311 62.868 63.100 0.130 0.000 0.793 133 P CB 0.466 32.238 31.700 0.119 0.000 1.074 134 F N 0.396 120.405 119.950 0.099 0.000 2.126 134 F HA 0.043 4.570 4.527 -0.001 0.000 0.299 134 F C 0.993 176.826 175.800 0.056 0.000 1.096 134 F CA 2.204 60.268 58.000 0.106 0.000 1.255 134 F CB -0.338 38.776 39.000 0.190 0.000 0.997 134 F HN 0.523 nan 8.300 nan 0.000 0.479 135 G N -1.002 107.832 108.800 0.057 0.000 2.548 135 G HA2 0.482 4.442 3.960 -0.001 0.000 0.301 135 G HA3 0.482 4.442 3.960 -0.001 0.000 0.301 135 G C -1.933 172.986 174.900 0.031 0.000 1.349 135 G CA -0.192 44.868 45.100 -0.066 0.000 0.792 135 G HN 0.594 nan 8.290 nan 0.000 0.481 136 V N -2.395 117.529 119.914 0.016 0.000 3.130 136 V HA 0.823 4.942 4.120 -0.001 0.000 0.310 136 V C -0.573 175.544 176.094 0.040 0.000 1.158 136 V CA -1.253 61.070 62.300 0.037 0.000 1.029 136 V CB 1.756 33.609 31.823 0.050 0.000 1.057 136 V HN 0.796 nan 8.190 nan 0.000 0.436 137 I N 2.048 122.645 120.570 0.044 0.000 2.392 137 I HA 0.747 4.916 4.170 -0.001 0.000 0.295 137 I C 0.348 176.505 176.117 0.067 0.000 0.985 137 I CA -0.567 60.762 61.300 0.049 0.000 1.221 137 I CB 1.791 39.812 38.000 0.035 0.000 1.366 137 I HN 0.971 nan 8.210 nan 0.000 0.467 138 A N 7.975 130.835 122.820 0.067 0.000 2.323 138 A HA 0.615 4.934 4.320 -0.001 0.000 0.305 138 A C -2.555 175.068 177.584 0.065 0.000 1.275 138 A CA -1.643 50.438 52.037 0.074 0.000 0.804 138 A CB 0.388 19.432 19.000 0.072 0.000 1.152 138 A HN 0.372 nan 8.150 nan 0.000 0.487 139 P HA 0.001 nan 4.420 nan 0.000 0.253 139 P C 1.184 178.513 177.300 0.048 0.000 1.170 139 P CA 0.924 64.060 63.100 0.060 0.000 0.806 139 P CB 0.619 32.355 31.700 0.060 0.000 0.775 140 G N 2.517 111.345 108.800 0.046 0.000 2.920 140 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.208 140 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.208 140 G C 1.447 176.365 174.900 0.030 0.000 1.159 140 G CA 0.698 45.821 45.100 0.038 0.000 0.784 140 G HN 0.462 nan 8.290 nan 0.000 0.535 141 T N 1.716 116.289 114.554 0.031 0.000 2.450 141 T HA -0.246 4.104 4.350 -0.001 0.000 0.250 141 T C 1.380 176.090 174.700 0.017 0.000 1.264 141 T CA 1.511 63.625 62.100 0.024 0.000 1.191 141 T CB -0.301 68.582 68.868 0.025 0.000 0.862 141 T HN 0.454 nan 8.240 nan 0.000 0.411 142 R N 2.107 122.616 120.500 0.014 0.000 2.229 142 R HA 0.312 4.652 4.340 -0.001 0.000 0.328 142 R C -1.807 174.501 176.300 0.014 0.000 1.009 142 R CA -1.896 54.210 56.100 0.009 0.000 0.864 142 R CB 0.865 31.166 30.300 0.000 0.000 1.085 142 R HN 0.329 nan 8.270 nan 0.000 0.453 143 P HA -0.356 nan 4.420 nan 0.000 0.216 143 P C 1.148 178.467 177.300 0.032 0.000 1.167 143 P CA 1.614 64.727 63.100 0.022 0.000 0.933 143 P CB 0.084 31.794 31.700 0.016 0.000 0.793 144 E N -0.378 119.840 120.200 0.031 0.000 2.301 144 E HA -0.315 4.035 4.350 -0.001 0.000 0.224 144 E C 2.030 178.679 176.600 0.081 0.000 1.092 144 E CA 1.743 58.172 56.400 0.049 0.000 0.913 144 E CB -0.147 29.573 29.700 0.032 0.000 0.776 144 E HN 0.053 nan 8.360 nan 0.000 0.465 145 R N 0.047 120.579 120.500 0.053 0.000 2.115 145 R HA -0.042 4.298 4.340 -0.001 0.000 0.230 145 R C 2.432 178.803 176.300 0.118 0.000 1.111 145 R CA 1.110 57.254 56.100 0.073 0.000 0.976 145 R CB -0.684 29.631 30.300 0.024 0.000 0.870 145 R HN 0.454 nan 8.270 nan 0.000 0.445 146 I N 0.018 120.637 120.570 0.081 0.000 2.179 146 I HA -0.170 4.000 4.170 -0.001 0.000 0.242 146 I C 2.446 178.608 176.117 0.075 0.000 1.088 146 I CA 1.680 63.022 61.300 0.070 0.000 1.357 146 I CB -0.736 37.290 38.000 0.044 0.000 1.051 146 I HN 0.218 nan 8.210 nan 0.000 0.409 147 G N -0.315 108.529 108.800 0.074 0.000 2.408 147 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.217 147 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.217 147 G C 1.655 176.600 174.900 0.075 0.000 1.150 147 G CA 0.587 45.721 45.100 0.057 0.000 0.776 147 G HN 0.372 nan 8.290 nan 0.000 0.542 148 Y N 1.132 121.435 120.300 0.005 0.000 2.128 148 Y HA -0.126 4.424 4.550 -0.001 0.000 0.284 148 Y C 2.560 178.465 175.900 0.010 0.000 1.154 148 Y CA 1.629 59.733 58.100 0.006 0.000 1.149 148 Y CB -0.096 38.369 38.460 0.008 0.000 0.976 148 Y HN 0.183 nan 8.280 nan 0.000 0.505 149 I N -0.402 120.297 120.570 0.216 0.000 2.252 149 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 149 I C 2.507 178.633 176.117 0.016 0.000 1.102 149 I CA 1.333 62.710 61.300 0.128 0.000 1.385 149 I CB -0.350 37.742 38.000 0.152 0.000 1.064 149 I HN 0.089 nan 8.210 nan 0.000 0.414 150 R N 1.526 122.035 120.500 0.014 0.000 2.105 150 R HA -0.201 4.139 4.340 -0.001 0.000 0.239 150 R C 1.596 177.869 176.300 -0.046 0.000 1.135 150 R CA 1.785 57.877 56.100 -0.013 0.000 0.967 150 R CB -0.562 29.733 30.300 -0.007 0.000 0.861 150 R HN 0.284 nan 8.270 nan 0.000 0.442 151 D N -0.551 119.801 120.400 -0.079 0.000 2.310 151 D HA -0.069 4.570 4.640 -0.001 0.000 0.212 151 D C 1.326 177.550 176.300 -0.127 0.000 0.965 151 D CA 0.930 54.866 54.000 -0.108 0.000 0.879 151 D CB 0.062 40.775 40.800 -0.144 0.000 0.921 151 D HN 0.318 nan 8.370 nan 0.000 0.510 152 R N -0.757 119.661 120.500 -0.137 0.000 2.373 152 R HA 0.202 4.542 4.340 -0.001 0.000 0.221 152 R C 0.175 176.444 176.300 -0.052 0.000 0.893 152 R CA -0.398 55.633 56.100 -0.115 0.000 1.049 152 R CB 0.729 30.931 30.300 -0.162 0.000 1.119 152 R HN -0.007 nan 8.270 nan 0.000 0.535 153 L N 1.939 123.141 121.223 -0.035 0.000 2.292 153 L HA 0.221 4.560 4.340 -0.001 0.000 0.284 153 L C -0.013 176.845 176.870 -0.019 0.000 1.065 153 L CA -0.253 54.580 54.840 -0.013 0.000 0.806 153 L CB 0.969 43.027 42.059 -0.001 0.000 1.175 153 L HN -0.172 nan 8.230 nan 0.000 0.431 154 K N 4.352 124.745 120.400 -0.011 0.000 2.489 154 K HA 0.034 4.353 4.320 -0.001 0.000 0.278 154 K C -0.101 176.486 176.600 -0.021 0.000 1.000 154 K CA -0.272 56.007 56.287 -0.013 0.000 1.012 154 K CB 0.451 32.948 32.500 -0.005 0.000 0.903 154 K HN 0.734 nan 8.250 nan 0.000 0.485 155 E N 3.018 123.205 120.200 -0.022 0.000 2.415 155 E HA 0.041 4.390 4.350 -0.001 0.000 0.262 155 E C 0.698 177.281 176.600 -0.028 0.000 1.038 155 E CA 0.614 56.998 56.400 -0.028 0.000 0.921 155 E CB 0.739 30.425 29.700 -0.024 0.000 0.950 155 E HN 0.870 nan 8.360 nan 0.000 0.438 156 G N 2.461 111.236 108.800 -0.041 0.000 2.279 156 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.223 156 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.223 156 G C 0.261 175.115 174.900 -0.077 0.000 1.015 156 G CA 0.032 45.107 45.100 -0.043 0.000 0.621 156 G HN 0.537 nan 8.290 nan 0.000 0.506 157 I N 2.504 123.029 120.570 -0.075 0.000 2.342 157 I HA 0.341 4.511 4.170 -0.001 0.000 0.291 157 I C 0.419 176.448 176.117 -0.146 0.000 1.010 157 I CA -0.900 60.335 61.300 -0.108 0.000 1.308 157 I CB 1.236 39.207 38.000 -0.049 0.000 1.400 157 I HN -0.101 nan 8.210 nan 0.000 0.488 158 K N 6.635 126.871 120.400 -0.272 0.000 2.138 158 K HA 0.552 4.872 4.320 -0.001 0.000 0.251 158 K C -0.420 176.119 176.600 -0.101 0.000 1.015 158 K CA -0.397 55.753 56.287 -0.228 0.000 0.917 158 K CB 1.447 33.709 32.500 -0.396 0.000 1.021 158 K HN 0.501 nan 8.250 nan 0.000 0.485 159 I N 2.378 122.936 120.570 -0.020 0.000 2.436 159 I HA 0.214 4.384 4.170 -0.001 0.000 0.289 159 I C -0.865 175.314 176.117 0.103 0.000 1.010 159 I CA -1.042 60.276 61.300 0.029 0.000 1.098 159 I CB 1.291 39.304 38.000 0.022 0.000 1.266 159 I HN 0.147 nan 8.210 nan 0.000 0.434 160 L N 6.251 127.535 121.223 0.101 0.000 2.313 160 L HA 0.698 5.038 4.340 -0.001 0.000 0.283 160 L C -0.001 176.922 176.870 0.088 0.000 1.013 160 L CA -0.181 54.738 54.840 0.131 0.000 0.816 160 L CB 1.764 43.862 42.059 0.067 0.000 1.236 160 L HN 0.641 nan 8.230 nan 0.000 0.419 161 A N 5.458 128.333 122.820 0.092 0.000 2.310 161 A HA 0.868 5.188 4.320 -0.001 0.000 0.304 161 A C -2.636 174.985 177.584 0.061 0.000 1.231 161 A CA -1.333 50.744 52.037 0.067 0.000 0.799 161 A CB 0.653 19.686 19.000 0.056 0.000 1.162 161 A HN 0.387 nan 8.150 nan 0.000 0.486 162 P HA 0.476 nan 4.420 nan 0.000 0.284 162 P C 0.689 178.016 177.300 0.045 0.000 1.287 162 P CA 0.681 63.812 63.100 0.051 0.000 0.824 162 P CB 1.110 32.840 31.700 0.051 0.000 1.180 163 G N -0.320 108.504 108.800 0.040 0.000 2.198 163 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.260 163 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.260 163 G C 0.162 175.077 174.900 0.025 0.000 1.025 163 G CA -0.378 44.742 45.100 0.033 0.000 0.769 163 G HN 0.410 nan 8.290 nan 0.000 0.507 164 I N 1.298 121.881 120.570 0.023 0.000 2.634 164 I HA 0.365 4.534 4.170 -0.001 0.000 0.284 164 I C 1.614 177.736 176.117 0.009 0.000 1.124 164 I CA -0.082 61.228 61.300 0.017 0.000 1.417 164 I CB 0.083 38.093 38.000 0.017 0.000 1.396 164 I HN 0.189 nan 8.210 nan 0.000 0.571 165 G N 3.835 112.639 108.800 0.006 0.000 2.594 165 G HA2 0.314 4.274 3.960 -0.001 0.000 0.243 165 G HA3 0.314 4.274 3.960 -0.001 0.000 0.243 165 G C 0.754 175.653 174.900 -0.003 0.000 1.229 165 G CA 0.104 45.205 45.100 0.002 0.000 0.843 165 G HN 0.838 nan 8.290 nan 0.000 0.578 166 A N 0.629 123.445 122.820 -0.006 0.000 2.169 166 A HA 0.169 4.489 4.320 -0.001 0.000 0.212 166 A C 1.386 178.965 177.584 -0.010 0.000 1.153 166 A CA 0.488 52.519 52.037 -0.011 0.000 0.756 166 A CB -0.181 18.811 19.000 -0.015 0.000 0.813 166 A HN 0.652 nan 8.150 nan 0.000 0.471 167 Q N 0.111 119.907 119.800 -0.007 0.000 2.349 167 Q HA 0.392 4.731 4.340 -0.001 0.000 0.287 167 Q C 0.739 176.734 176.000 -0.008 0.000 1.044 167 Q CA 0.728 56.526 55.803 -0.007 0.000 0.918 167 Q CB 0.286 29.020 28.738 -0.006 0.000 1.242 167 Q HN 0.418 nan 8.270 nan 0.000 0.405 168 G N 0.396 109.191 108.800 -0.009 0.000 2.340 168 G HA2 0.339 4.299 3.960 -0.001 0.000 0.245 168 G HA3 0.339 4.299 3.960 -0.001 0.000 0.245 168 G C 0.875 175.769 174.900 -0.010 0.000 1.294 168 G CA 0.050 45.143 45.100 -0.010 0.000 0.896 168 G HN 0.889 nan 8.290 nan 0.000 0.522 169 G N 2.088 110.881 108.800 -0.012 0.000 2.258 169 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.233 169 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.233 169 G C 1.484 176.378 174.900 -0.011 0.000 1.006 169 G CA 0.728 45.820 45.100 -0.012 0.000 0.620 169 G HN 0.631 nan 8.290 nan 0.000 0.511 170 K N 0.992 121.387 120.400 -0.008 0.000 2.063 170 K HA 0.098 4.417 4.320 -0.001 0.000 0.208 170 K C 2.871 179.468 176.600 -0.005 0.000 1.048 170 K CA 1.949 58.233 56.287 -0.005 0.000 0.928 170 K CB -0.796 31.702 32.500 -0.002 0.000 0.713 170 K HN 0.789 nan 8.250 nan 0.000 0.442 171 A N 1.708 124.523 122.820 -0.007 0.000 1.873 171 A HA -0.172 4.147 4.320 -0.001 0.000 0.215 171 A C 2.234 179.807 177.584 -0.018 0.000 1.186 171 A CA 1.769 53.801 52.037 -0.008 0.000 0.616 171 A CB -0.399 18.597 19.000 -0.007 0.000 0.823 171 A HN 0.308 nan 8.150 nan 0.000 0.442 172 K N -0.530 119.854 120.400 -0.026 0.000 2.097 172 K HA -0.215 4.105 4.320 -0.001 0.000 0.206 172 K C 1.191 177.774 176.600 -0.027 0.000 1.049 172 K CA 1.775 58.041 56.287 -0.035 0.000 0.933 172 K CB -0.255 32.223 32.500 -0.036 0.000 0.717 172 K HN 0.345 nan 8.250 nan 0.000 0.442 173 D N 0.446 120.835 120.400 -0.018 0.000 2.144 173 D HA -0.110 4.529 4.640 -0.001 0.000 0.199 173 D C 1.744 178.038 176.300 -0.010 0.000 0.984 173 D CA 1.246 55.238 54.000 -0.013 0.000 0.834 173 D CB -0.152 40.643 40.800 -0.008 0.000 0.955 173 D HN 0.358 nan 8.370 nan 0.000 0.465 174 A N 0.418 123.233 122.820 -0.007 0.000 1.902 174 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 174 A C 2.488 180.066 177.584 -0.010 0.000 1.181 174 A CA 1.113 53.150 52.037 -0.001 0.000 0.623 174 A CB -0.704 18.300 19.000 0.007 0.000 0.818 174 A HN 0.146 nan 8.150 nan 0.000 0.443 175 V N 0.125 120.025 119.914 -0.023 0.000 2.358 175 V HA -0.253 3.867 4.120 -0.001 0.000 0.246 175 V C 2.400 178.470 176.094 -0.039 0.000 1.047 175 V CA 2.312 64.587 62.300 -0.041 0.000 1.035 175 V CB -0.616 31.170 31.823 -0.061 0.000 0.658 175 V HN 0.544 nan 8.190 nan 0.000 0.452 176 K N 0.163 120.544 120.400 -0.033 0.000 2.209 176 K HA -0.073 4.247 4.320 -0.001 0.000 0.204 176 K C 2.072 178.660 176.600 -0.021 0.000 1.048 176 K CA 1.312 57.581 56.287 -0.029 0.000 0.940 176 K CB -0.275 32.210 32.500 -0.025 0.000 0.729 176 K HN 0.492 nan 8.250 nan 0.000 0.451 177 A N 0.022 122.834 122.820 -0.013 0.000 2.123 177 A HA 0.135 4.454 4.320 -0.001 0.000 0.214 177 A C 1.488 179.069 177.584 -0.004 0.000 1.152 177 A CA 1.241 53.276 52.037 -0.004 0.000 0.728 177 A CB 0.119 19.122 19.000 0.007 0.000 0.814 177 A HN 0.413 nan 8.150 nan 0.000 0.464 178 G N -2.791 106.002 108.800 -0.013 0.000 2.870 178 G HA2 0.290 4.250 3.960 -0.001 0.000 0.216 178 G HA3 0.290 4.250 3.960 -0.001 0.000 0.216 178 G C 0.226 175.116 174.900 -0.018 0.000 0.973 178 G CA 0.007 45.098 45.100 -0.016 0.000 0.807 178 G HN 1.207 nan 8.290 nan 0.000 0.573 179 A N 0.831 123.642 122.820 -0.015 0.000 2.354 179 A HA 0.571 4.891 4.320 -0.001 0.000 0.281 179 A C 1.005 178.556 177.584 -0.055 0.000 1.174 179 A CA 0.475 52.507 52.037 -0.008 0.000 0.828 179 A CB 0.267 19.273 19.000 0.011 0.000 1.099 179 A HN 0.188 nan 8.150 nan 0.000 0.516 180 D N 0.804 121.162 120.400 -0.071 0.000 2.194 180 D HA 0.007 4.646 4.640 -0.001 0.000 0.204 180 D C -0.535 175.484 176.300 -0.469 0.000 0.964 180 D CA 1.750 55.599 54.000 -0.251 0.000 0.846 180 D CB 0.156 40.809 40.800 -0.245 0.000 0.962 180 D HN 0.683 nan 8.370 nan 0.000 0.490 181 Y N -0.291 120.009 120.300 -0.001 0.000 2.524 181 Y HA 0.359 4.909 4.550 -0.000 0.000 0.347 181 Y C -0.075 175.834 175.900 0.016 0.000 1.005 181 Y CA -1.087 57.024 58.100 0.018 0.000 1.025 181 Y CB 1.966 40.444 38.460 0.030 0.000 1.275 181 Y HN -0.281 nan 8.280 nan 0.000 0.460 182 I N 4.098 124.775 120.570 0.179 0.000 2.378 182 I HA 0.348 4.517 4.170 -0.001 0.000 0.291 182 I C -0.332 175.857 176.117 0.120 0.000 0.992 182 I CA -0.913 60.454 61.300 0.113 0.000 1.154 182 I CB 1.330 39.373 38.000 0.071 0.000 1.315 182 I HN 0.553 nan 8.210 nan 0.000 0.448 183 I N 6.629 127.254 120.570 0.091 0.000 2.312 183 I HA 0.319 4.488 4.170 -0.001 0.000 0.291 183 I C -0.242 175.913 176.117 0.063 0.000 1.031 183 I CA -0.495 60.849 61.300 0.074 0.000 1.293 183 I CB 1.310 39.343 38.000 0.056 0.000 1.403 183 I HN 0.162 nan 8.210 nan 0.000 0.484 184 V N 5.834 125.788 119.914 0.066 0.000 2.604 184 V HA 0.657 4.777 4.120 -0.001 0.000 0.305 184 V C 0.556 176.686 176.094 0.059 0.000 1.043 184 V CA -0.298 62.030 62.300 0.047 0.000 0.888 184 V CB 1.480 33.329 31.823 0.043 0.000 0.995 184 V HN 0.936 nan 8.190 nan 0.000 0.429 185 G N 2.592 111.401 108.800 0.015 0.000 2.887 185 G HA2 0.179 4.138 3.960 -0.001 0.000 0.210 185 G HA3 0.179 4.138 3.960 -0.001 0.000 0.210 185 G C 0.949 175.565 174.900 -0.473 0.000 1.964 185 G CA -0.300 44.822 45.100 0.036 0.000 0.738 185 G HN 0.529 nan 8.290 nan 0.000 0.790 186 R N 0.558 120.574 120.500 -0.806 0.000 2.154 186 R HA -0.134 4.206 4.340 -0.001 0.000 0.248 186 R C 2.747 178.707 176.300 -0.568 0.000 1.155 186 R CA 1.384 56.823 56.100 -1.102 0.000 0.979 186 R CB -0.456 29.536 30.300 -0.512 0.000 0.869 186 R HN 0.353 nan 8.270 nan 0.000 0.452 187 A N 0.602 123.237 122.820 -0.307 0.000 2.024 187 A HA -0.158 4.161 4.320 -0.001 0.000 0.220 187 A C 1.995 179.491 177.584 -0.146 0.000 1.164 187 A CA 1.363 53.298 52.037 -0.171 0.000 0.643 187 A CB -0.258 18.683 19.000 -0.098 0.000 0.806 187 A HN 0.247 nan 8.150 nan 0.000 0.451 188 I N -2.304 118.169 120.570 -0.162 0.000 2.900 188 I HA -0.047 4.122 4.170 -0.001 0.000 0.251 188 I C 2.365 178.464 176.117 -0.031 0.000 1.102 188 I CA 0.768 62.030 61.300 -0.063 0.000 1.457 188 I CB -0.414 37.595 38.000 0.015 0.000 1.285 188 I HN 0.565 nan 8.210 nan 0.000 0.459 189 Y N 0.299 120.589 120.300 -0.016 0.000 2.421 189 Y HA -0.004 4.546 4.550 -0.001 0.000 0.292 189 Y C 1.450 177.332 175.900 -0.029 0.000 1.136 189 Y CA 1.093 59.177 58.100 -0.028 0.000 1.255 189 Y CB -1.035 37.395 38.460 -0.051 0.000 0.991 189 Y HN 0.124 nan 8.280 nan 0.000 0.552 190 N N 0.561 119.208 118.700 -0.088 0.000 2.214 190 N HA 0.358 5.098 4.740 -0.001 0.000 0.214 190 N C 0.032 175.519 175.510 -0.039 0.000 1.132 190 N CA -0.108 52.933 53.050 -0.015 0.000 0.856 190 N CB 0.305 38.745 38.487 -0.079 0.000 1.020 190 N HN 0.353 nan 8.380 nan 0.000 0.509 191 A N 1.281 124.074 122.820 -0.045 0.000 2.366 191 A HA 0.256 4.575 4.320 -0.001 0.000 0.249 191 A C -1.314 176.264 177.584 -0.010 0.000 1.084 191 A CA -0.974 51.042 52.037 -0.035 0.000 0.794 191 A CB 0.182 19.160 19.000 -0.038 0.000 1.034 191 A HN -0.001 nan 8.150 nan 0.000 0.491 192 P HA -0.076 nan 4.420 nan 0.000 0.216 192 P C 0.163 177.464 177.300 0.001 0.000 1.150 192 P CA 1.328 64.427 63.100 -0.003 0.000 0.837 192 P CB 0.212 31.908 31.700 -0.007 0.000 0.786 193 N N -1.858 116.840 118.700 -0.004 0.000 2.664 193 N HA 0.167 4.907 4.740 -0.001 0.000 0.257 193 N C -2.268 173.242 175.510 -0.000 0.000 1.108 193 N CA -2.200 50.851 53.050 0.000 0.000 0.822 193 N CB 0.870 39.353 38.487 -0.005 0.000 1.199 193 N HN -0.212 nan 8.380 nan 0.000 0.529 194 P HA -0.143 nan 4.420 nan 0.000 0.216 194 P C 1.367 178.681 177.300 0.023 0.000 1.153 194 P CA 1.146 64.259 63.100 0.023 0.000 0.858 194 P CB 0.435 32.164 31.700 0.048 0.000 0.789 195 R N 0.044 120.565 120.500 0.035 0.000 2.081 195 R HA -0.154 4.186 4.340 -0.001 0.000 0.235 195 R C 2.056 178.332 176.300 -0.039 0.000 1.131 195 R CA 1.380 57.515 56.100 0.058 0.000 0.960 195 R CB -0.419 29.937 30.300 0.093 0.000 0.856 195 R HN 0.067 nan 8.270 nan 0.000 0.436 196 E N 0.150 120.320 120.200 -0.051 0.000 2.150 196 E HA -0.127 4.223 4.350 -0.001 0.000 0.193 196 E C 1.790 178.319 176.600 -0.118 0.000 0.985 196 E CA 1.125 57.463 56.400 -0.104 0.000 0.814 196 E CB -0.082 29.583 29.700 -0.058 0.000 0.752 196 E HN 0.467 nan 8.360 nan 0.000 0.466 197 A N 1.370 124.146 122.820 -0.072 0.000 1.898 197 A HA -0.033 4.286 4.320 -0.001 0.000 0.216 197 A C 2.408 179.952 177.584 -0.067 0.000 1.181 197 A CA 1.808 53.809 52.037 -0.061 0.000 0.620 197 A CB -0.479 18.496 19.000 -0.041 0.000 0.819 197 A HN 0.258 nan 8.150 nan 0.000 0.442 198 A N -0.072 122.713 122.820 -0.060 0.000 1.898 198 A HA -0.158 4.162 4.320 -0.001 0.000 0.216 198 A C 2.131 179.625 177.584 -0.150 0.000 1.181 198 A CA 1.980 54.002 52.037 -0.025 0.000 0.620 198 A CB -0.481 18.561 19.000 0.071 0.000 0.819 198 A HN 0.556 nan 8.150 nan 0.000 0.442 199 K N -0.182 119.922 120.400 -0.493 0.000 2.063 199 K HA -0.136 4.184 4.320 -0.001 0.000 0.208 199 K C 2.110 178.549 176.600 -0.269 0.000 1.048 199 K CA 1.360 57.137 56.287 -0.849 0.000 0.928 199 K CB -0.354 31.517 32.500 -1.050 0.000 0.713 199 K HN 0.359 nan 8.250 nan 0.000 0.442 200 A N 1.224 123.944 122.820 -0.166 0.000 1.902 200 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 200 A C 2.079 179.651 177.584 -0.019 0.000 1.181 200 A CA 1.578 53.573 52.037 -0.071 0.000 0.623 200 A CB -0.528 18.435 19.000 -0.061 0.000 0.818 200 A HN 0.362 nan 8.150 nan 0.000 0.443 201 I N -2.221 118.347 120.570 -0.003 0.000 2.202 201 I HA -0.229 3.941 4.170 -0.001 0.000 0.242 201 I C 2.458 178.614 176.117 0.065 0.000 1.091 201 I CA 1.639 62.955 61.300 0.027 0.000 1.368 201 I CB -0.480 37.542 38.000 0.037 0.000 1.058 201 I HN 0.520 nan 8.210 nan 0.000 0.410 202 Y N 2.166 122.452 120.300 -0.022 0.000 2.128 202 Y HA -0.342 4.208 4.550 -0.001 0.000 0.284 202 Y C 2.163 178.072 175.900 0.014 0.000 1.154 202 Y CA 1.932 60.050 58.100 0.029 0.000 1.149 202 Y CB -0.334 38.191 38.460 0.108 0.000 0.976 202 Y HN 0.196 nan 8.280 nan 0.000 0.505 203 D N 0.060 120.564 120.400 0.175 0.000 2.144 203 D HA -0.195 4.444 4.640 -0.001 0.000 0.199 203 D C 2.065 178.352 176.300 -0.022 0.000 0.984 203 D CA 1.571 55.618 54.000 0.079 0.000 0.834 203 D CB -0.328 40.516 40.800 0.073 0.000 0.955 203 D HN 0.655 nan 8.370 nan 0.000 0.465 204 E N 0.354 120.539 120.200 -0.025 0.000 2.072 204 E HA -0.128 4.222 4.350 -0.001 0.000 0.191 204 E C 2.258 178.817 176.600 -0.069 0.000 0.985 204 E CA 0.552 56.930 56.400 -0.037 0.000 0.801 204 E CB -0.051 29.634 29.700 -0.025 0.000 0.750 204 E HN 0.221 nan 8.360 nan 0.000 0.452 205 I N 0.559 121.068 120.570 -0.101 0.000 2.226 205 I HA -0.224 3.946 4.170 -0.001 0.000 0.245 205 I C 2.125 178.137 176.117 -0.175 0.000 1.100 205 I CA 0.871 62.090 61.300 -0.135 0.000 1.374 205 I CB -0.113 37.790 38.000 -0.161 0.000 1.057 205 I HN 0.004 nan 8.210 nan 0.000 0.413 206 R N 1.145 121.495 120.500 -0.249 0.000 2.334 206 R HA 0.226 4.566 4.340 -0.001 0.000 0.220 206 R C 0.563 176.799 176.300 -0.107 0.000 0.917 206 R CA 0.015 55.984 56.100 -0.219 0.000 1.073 206 R CB -0.370 29.719 30.300 -0.352 0.000 1.056 206 R HN 0.273 nan 8.270 nan 0.000 0.506 207 G N 0.000 108.752 108.800 -0.079 0.000 5.446 207 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 207 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 207 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925