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 2vfj_1_C DATA FIRST_RESID 5 DATA SEQUENCE VLPQALYLSN MRKAVKIRER TPEDIFKPTN GIIHHFKTMH RYTLEMFRTC DATA SEQUENCE QFCPQFREII HKALIDRNIQ ATLESQKKLN WCREVRKLVA LKTNGDGNCL DATA SEQUENCE MHATSQYMWG VQDTDLVLRK ALFSTLKETD TRNFKFRWQL ESLKSQEXXX DATA SEQUENCE XXXXXXXRNW NDEWDNLIKM ASTDTPMARS GLQYNSLEEI HIFVLCNILR DATA SEQUENCE RPIIVISDXX XXXXXXXXXX XXXKVGGIYL PLHWPAQECY RYPIVLGYDS DATA SEQUENCE HHFVPLVTLK DSGPEIRAVP LVNRDRGRFE DLKVHFLTDP ENEMKEKLLK DATA SEQUENCE EYLMVIEIPV QXXXHGTTHL INAAKLDEAN LPKEINLVDD YFELVQHEYK DATA SEQUENCE KWQEN 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.118 176.094 0.040 0.000 1.182 5 V CA 0.000 62.347 62.300 0.078 0.000 1.235 5 V CB 0.000 31.904 31.823 0.134 0.000 1.184 6 L N 1.709 122.952 121.223 0.034 0.000 2.559 6 L HA 0.581 4.922 4.340 0.001 0.000 0.282 6 L C -1.072 175.797 176.870 -0.001 0.000 1.232 6 L CA -0.336 54.475 54.840 -0.048 0.000 0.885 6 L CB -1.612 40.427 42.059 -0.033 0.000 1.131 6 L HN 0.724 nan 8.230 nan 0.000 0.498 7 P HA 0.425 nan 4.420 nan 0.000 0.269 7 P C 0.943 178.370 177.300 0.212 0.000 1.217 7 P CA 0.649 63.788 63.100 0.065 0.000 0.783 7 P CB 0.437 32.163 31.700 0.042 0.000 0.898 8 Q N 0.019 119.909 119.800 0.151 0.000 2.378 8 Q HA 0.346 4.687 4.340 0.001 0.000 0.205 8 Q C 0.887 176.978 176.000 0.152 0.000 0.954 8 Q CA 1.379 57.264 55.803 0.138 0.000 0.901 8 Q CB -0.335 28.459 28.738 0.093 0.000 0.981 8 Q HN 0.755 nan 8.270 nan 0.000 0.483 9 A N -1.225 121.720 122.820 0.209 0.000 2.517 9 A HA 0.591 4.912 4.320 0.001 0.000 0.297 9 A C 0.557 178.285 177.584 0.239 0.000 1.050 9 A CA -0.089 52.063 52.037 0.192 0.000 0.694 9 A CB 0.652 19.808 19.000 0.261 0.000 1.277 9 A HN 0.515 nan 8.150 nan 0.000 0.400 10 L N 1.683 122.952 121.223 0.078 0.000 2.085 10 L HA -0.280 4.060 4.340 0.001 0.000 0.218 10 L C 2.317 179.343 176.870 0.259 0.000 1.080 10 L CA 2.984 57.847 54.840 0.038 0.000 0.776 10 L CB -0.339 41.683 42.059 -0.061 0.000 0.891 10 L HN 1.047 nan 8.230 nan 0.000 0.437 11 Y N -1.756 118.593 120.300 0.081 0.000 2.439 11 Y HA -0.053 4.498 4.550 0.001 0.000 0.292 11 Y C 1.938 177.896 175.900 0.098 0.000 1.130 11 Y CA 0.502 58.652 58.100 0.082 0.000 1.254 11 Y CB -0.463 38.028 38.460 0.053 0.000 1.000 11 Y HN 0.042 nan 8.280 nan 0.000 0.554 12 L N 1.607 122.532 121.223 -0.497 0.000 2.633 12 L HA -0.086 4.255 4.340 0.001 0.000 0.235 12 L C 1.841 178.592 176.870 -0.198 0.000 1.163 12 L CA 1.189 55.699 54.840 -0.551 0.000 0.859 12 L CB -0.562 41.328 42.059 -0.281 0.000 0.973 12 L HN 0.550 nan 8.230 nan 0.000 0.451 13 S N -1.792 113.872 115.700 -0.059 0.000 2.577 13 S HA 0.062 4.532 4.470 0.001 0.000 0.219 13 S C 0.568 175.138 174.600 -0.050 0.000 0.962 13 S CA -0.351 57.826 58.200 -0.038 0.000 0.921 13 S CB 0.037 63.271 63.200 0.056 0.000 0.789 13 S HN 0.486 nan 8.310 nan 0.000 0.497 14 N N 0.114 118.770 118.700 -0.073 0.000 4.099 14 N HA 0.110 4.850 4.740 0.001 0.000 0.152 14 N C -0.147 175.336 175.510 -0.045 0.000 1.436 14 N CA 0.042 53.064 53.050 -0.047 0.000 0.953 14 N CB -0.528 37.952 38.487 -0.010 0.000 1.748 14 N HN 0.204 nan 8.380 nan 0.000 0.751 15 M N 0.992 120.548 119.600 -0.073 0.000 2.319 15 M HA -0.016 4.464 4.480 0.001 0.000 0.265 15 M C 2.547 178.852 176.300 0.008 0.000 1.068 15 M CA 1.773 57.048 55.300 -0.041 0.000 1.118 15 M CB 0.001 32.562 32.600 -0.065 0.000 1.395 15 M HN 0.500 nan 8.290 nan 0.000 0.435 16 R N 1.058 121.555 120.500 -0.005 0.000 2.159 16 R HA -0.126 4.215 4.340 0.001 0.000 0.237 16 R C 1.840 178.146 176.300 0.010 0.000 1.131 16 R CA 2.073 58.175 56.100 0.003 0.000 0.982 16 R CB -1.200 29.096 30.300 -0.006 0.000 0.868 16 R HN 0.484 nan 8.270 nan 0.000 0.453 17 K N -0.832 119.577 120.400 0.014 0.000 2.005 17 K HA 0.127 4.448 4.320 0.001 0.000 0.206 17 K C 2.579 179.205 176.600 0.043 0.000 1.044 17 K CA 0.929 57.229 56.287 0.021 0.000 0.942 17 K CB -0.369 32.145 32.500 0.023 0.000 0.727 17 K HN 0.347 nan 8.250 nan 0.000 0.439 18 A N 0.997 123.869 122.820 0.087 0.000 1.893 18 A HA -0.286 4.035 4.320 0.001 0.000 0.222 18 A C 2.233 179.868 177.584 0.086 0.000 1.309 18 A CA 2.629 54.755 52.037 0.147 0.000 0.681 18 A CB -1.419 17.765 19.000 0.307 0.000 0.842 18 A HN 0.198 nan 8.150 nan 0.000 0.468 19 V N 0.319 120.277 119.914 0.073 0.000 2.278 19 V HA -0.381 3.739 4.120 0.001 0.000 0.251 19 V C 2.580 178.680 176.094 0.010 0.000 1.062 19 V CA 2.767 65.091 62.300 0.040 0.000 1.038 19 V CB -0.776 31.066 31.823 0.033 0.000 0.646 19 V HN 0.721 nan 8.190 nan 0.000 0.447 20 K N -0.341 120.062 120.400 0.005 0.000 2.089 20 K HA -0.235 4.085 4.320 0.001 0.000 0.210 20 K C 1.931 178.508 176.600 -0.037 0.000 1.048 20 K CA 2.212 58.491 56.287 -0.014 0.000 0.926 20 K CB -0.270 32.222 32.500 -0.013 0.000 0.714 20 K HN 0.547 nan 8.250 nan 0.000 0.448 21 I N 0.224 120.769 120.570 -0.042 0.000 2.141 21 I HA -0.228 3.943 4.170 0.001 0.000 0.236 21 I C 2.205 178.240 176.117 -0.135 0.000 1.071 21 I CA 1.020 62.259 61.300 -0.102 0.000 1.345 21 I CB -0.471 37.484 38.000 -0.076 0.000 1.066 21 I HN 0.041 nan 8.210 nan 0.000 0.406 22 R N 0.869 121.325 120.500 -0.073 0.000 2.332 22 R HA -0.210 4.130 4.340 0.001 0.000 0.239 22 R C 1.771 178.036 176.300 -0.058 0.000 1.160 22 R CA 1.317 57.382 56.100 -0.059 0.000 1.020 22 R CB -0.419 29.880 30.300 -0.000 0.000 0.859 22 R HN 0.594 nan 8.270 nan 0.000 0.478 23 E N -0.454 119.712 120.200 -0.057 0.000 2.290 23 E HA 0.033 4.384 4.350 0.001 0.000 0.197 23 E C 1.822 178.386 176.600 -0.060 0.000 0.948 23 E CA -0.063 56.311 56.400 -0.045 0.000 0.895 23 E CB 0.282 29.966 29.700 -0.027 0.000 0.865 23 E HN 0.181 nan 8.360 nan 0.000 0.486 24 R N 0.329 120.778 120.500 -0.084 0.000 2.148 24 R HA -0.037 4.304 4.340 0.001 0.000 0.227 24 R C 2.185 178.418 176.300 -0.113 0.000 1.103 24 R CA 1.155 57.204 56.100 -0.085 0.000 0.983 24 R CB -0.063 30.183 30.300 -0.089 0.000 0.874 24 R HN 0.045 nan 8.270 nan 0.000 0.451 25 T N 1.022 115.465 114.554 -0.184 0.000 2.595 25 T HA -0.087 4.264 4.350 0.001 0.000 0.264 25 T C -1.084 173.611 174.700 -0.009 0.000 1.058 25 T CA 1.398 63.360 62.100 -0.230 0.000 1.166 25 T CB -0.637 68.024 68.868 -0.345 0.000 0.863 25 T HN 0.183 nan 8.240 nan 0.000 0.415 26 P HA 0.012 nan 4.420 nan 0.000 0.219 26 P C 1.278 178.554 177.300 -0.040 0.000 1.150 26 P CA 0.790 63.876 63.100 -0.024 0.000 0.814 26 P CB -0.039 31.641 31.700 -0.033 0.000 0.787 27 E N -0.509 119.674 120.200 -0.027 0.000 2.401 27 E HA -0.183 4.168 4.350 0.001 0.000 0.199 27 E C 1.218 177.815 176.600 -0.006 0.000 1.023 27 E CA 0.989 57.378 56.400 -0.019 0.000 0.859 27 E CB -0.570 29.121 29.700 -0.015 0.000 0.780 27 E HN 0.343 nan 8.360 nan 0.000 0.523 28 D N -0.258 120.151 120.400 0.016 0.000 2.327 28 D HA 0.054 4.695 4.640 0.001 0.000 0.205 28 D C 0.397 176.693 176.300 -0.007 0.000 0.989 28 D CA -0.028 54.012 54.000 0.067 0.000 0.873 28 D CB 0.372 41.293 40.800 0.201 0.000 0.955 28 D HN 0.026 nan 8.370 nan 0.000 0.515 29 I N 1.567 122.035 120.570 -0.171 0.000 2.587 29 I HA -0.002 4.169 4.170 0.001 0.000 0.284 29 I C -0.208 175.818 176.117 -0.152 0.000 1.134 29 I CA -0.236 60.837 61.300 -0.379 0.000 1.410 29 I CB 0.365 38.066 38.000 -0.497 0.000 1.392 29 I HN -0.057 nan 8.210 nan 0.000 0.545 30 F N 8.094 127.829 119.950 -0.358 0.000 2.410 30 F HA 0.379 4.907 4.527 0.001 0.000 0.349 30 F C -0.081 175.635 175.800 -0.139 0.000 1.117 30 F CA -1.349 56.494 58.000 -0.260 0.000 1.104 30 F CB 0.794 39.574 39.000 -0.367 0.000 1.122 30 F HN 0.324 nan 8.300 nan 0.000 0.483 31 K N 6.663 126.750 120.400 -0.523 0.000 2.419 31 K HA 0.505 4.826 4.320 0.001 0.000 0.244 31 K C -2.952 173.314 176.600 -0.556 0.000 1.045 31 K CA -1.774 54.334 56.287 -0.298 0.000 1.004 31 K CB 0.546 32.886 32.500 -0.267 0.000 1.376 31 K HN 0.258 nan 8.250 nan 0.000 0.460 32 P HA 0.094 nan 4.420 nan 0.000 0.271 32 P C 0.613 177.807 177.300 -0.176 0.000 1.216 32 P CA -0.079 62.734 63.100 -0.478 0.000 0.776 32 P CB 1.102 32.723 31.700 -0.132 0.000 0.881 33 T N 0.748 115.245 114.554 -0.095 0.000 2.978 33 T HA -0.128 4.222 4.350 0.001 0.000 0.262 33 T C 1.564 176.252 174.700 -0.020 0.000 1.063 33 T CA 0.818 62.898 62.100 -0.034 0.000 1.140 33 T CB -0.813 68.055 68.868 -0.001 0.000 0.886 33 T HN 0.257 nan 8.240 nan 0.000 0.470 34 N N 1.387 120.086 118.700 -0.002 0.000 2.573 34 N HA -0.089 4.652 4.740 0.001 0.000 0.196 34 N C 1.570 177.058 175.510 -0.038 0.000 1.064 34 N CA 1.408 54.457 53.050 -0.003 0.000 0.922 34 N CB -0.702 37.804 38.487 0.031 0.000 0.947 34 N HN 0.728 nan 8.380 nan 0.000 0.450 35 G N -0.797 107.969 108.800 -0.056 0.000 2.162 35 G HA2 -0.288 3.673 3.960 0.001 0.000 0.260 35 G HA3 -0.288 3.673 3.960 0.001 0.000 0.260 35 G C 0.258 175.090 174.900 -0.114 0.000 0.976 35 G CA 0.434 45.484 45.100 -0.082 0.000 0.655 35 G HN 0.406 nan 8.290 nan 0.000 0.533 36 I N 0.843 121.350 120.570 -0.106 0.000 2.764 36 I HA 0.316 4.487 4.170 0.001 0.000 0.294 36 I C 1.286 177.326 176.117 -0.128 0.000 1.045 36 I CA -1.122 60.092 61.300 -0.143 0.000 1.340 36 I CB 0.492 38.410 38.000 -0.137 0.000 1.436 36 I HN -0.051 nan 8.210 nan 0.000 0.567 37 I N 3.594 124.086 120.570 -0.130 0.000 2.906 37 I HA -0.140 4.031 4.170 0.001 0.000 0.301 37 I C 0.526 176.757 176.117 0.191 0.000 1.221 37 I CA 0.643 61.937 61.300 -0.010 0.000 1.435 37 I CB -0.814 37.247 38.000 0.101 0.000 1.345 37 I HN 0.374 nan 8.210 nan 0.000 0.558 38 H N 6.270 125.443 119.070 0.173 0.000 3.125 38 H HA 0.113 4.670 4.556 0.001 0.000 0.310 38 H C 0.168 175.649 175.328 0.255 0.000 0.980 38 H CA 0.295 56.420 56.048 0.129 0.000 1.422 38 H CB 0.033 29.787 29.762 -0.014 0.000 1.432 38 H HN 0.639 nan 8.280 nan 0.000 0.577 39 H N 1.698 120.877 119.070 0.182 0.000 2.985 39 H HA 0.267 4.824 4.556 0.001 0.000 0.360 39 H C -1.257 174.041 175.328 -0.051 0.000 1.221 39 H CA -1.360 54.756 56.048 0.114 0.000 1.121 39 H CB 0.522 30.410 29.762 0.210 0.000 1.854 39 H HN 0.343 nan 8.280 nan 0.000 0.551 40 F N 1.184 121.133 119.950 -0.003 0.000 2.396 40 F HA 0.261 4.788 4.527 0.001 0.000 0.343 40 F C 1.840 177.590 175.800 -0.084 0.000 1.104 40 F CA -0.404 57.577 58.000 -0.032 0.000 1.161 40 F CB 1.419 40.472 39.000 0.088 0.000 1.146 40 F HN 0.545 nan 8.300 nan 0.000 0.522 41 K N 0.263 120.749 120.400 0.143 0.000 2.031 41 K HA -0.074 4.247 4.320 0.001 0.000 0.205 41 K C 1.423 178.160 176.600 0.228 0.000 1.049 41 K CA 1.982 58.330 56.287 0.101 0.000 0.939 41 K CB 0.081 32.589 32.500 0.013 0.000 0.717 41 K HN 0.870 nan 8.250 nan 0.000 0.438 42 T N -4.098 110.604 114.554 0.246 0.000 3.304 42 T HA 0.151 4.502 4.350 0.001 0.000 0.269 42 T C 1.479 176.036 174.700 -0.238 0.000 0.895 42 T CA -0.403 61.703 62.100 0.010 0.000 0.948 42 T CB -0.194 68.627 68.868 -0.078 0.000 1.242 42 T HN -0.106 nan 8.240 nan 0.000 0.522 43 M N 2.194 121.776 119.600 -0.030 0.000 2.700 43 M HA 0.036 4.517 4.480 0.001 0.000 0.249 43 M C 1.768 178.093 176.300 0.043 0.000 1.082 43 M CA 1.416 56.661 55.300 -0.092 0.000 1.077 43 M CB -0.469 32.201 32.600 0.118 0.000 1.477 43 M HN 0.663 nan 8.290 nan 0.000 0.529 44 H N -1.714 117.268 119.070 -0.146 0.000 2.535 44 H HA 0.102 4.658 4.556 0.001 0.000 0.273 44 H C 1.503 176.571 175.328 -0.433 0.000 0.983 44 H CA 0.347 56.254 56.048 -0.235 0.000 1.238 44 H CB -0.152 29.523 29.762 -0.146 0.000 1.412 44 H HN 0.272 nan 8.280 nan 0.000 0.562 45 R N 0.335 120.159 120.500 -1.127 0.000 2.313 45 R HA 0.076 4.417 4.340 0.001 0.000 0.199 45 R C -0.521 175.283 176.300 -0.826 0.000 0.958 45 R CA -0.038 55.229 56.100 -1.387 0.000 1.047 45 R CB -0.056 29.643 30.300 -1.001 0.000 0.955 45 R HN 0.413 nan 8.270 nan 0.000 0.481 46 Y N 0.609 120.680 120.300 -0.381 0.000 2.304 46 Y HA 0.175 4.726 4.550 0.001 0.000 0.328 46 Y C 0.485 176.276 175.900 -0.182 0.000 1.123 46 Y CA -0.566 57.427 58.100 -0.178 0.000 1.218 46 Y CB 1.649 40.137 38.460 0.046 0.000 1.207 46 Y HN -0.154 nan 8.280 nan 0.000 0.495 47 T N 4.882 119.467 114.554 0.052 0.000 2.881 47 T HA 0.285 4.636 4.350 0.001 0.000 0.291 47 T C -0.762 173.874 174.700 -0.107 0.000 0.990 47 T CA -0.709 61.382 62.100 -0.016 0.000 0.976 47 T CB 1.101 69.977 68.868 0.014 0.000 0.970 47 T HN 0.477 nan 8.240 nan 0.000 0.438 48 L N 2.756 123.854 121.223 -0.208 0.000 2.395 48 L HA 0.591 4.931 4.340 0.001 0.000 0.269 48 L C -0.006 176.680 176.870 -0.306 0.000 1.133 48 L CA -0.234 54.467 54.840 -0.232 0.000 0.812 48 L CB 0.856 42.773 42.059 -0.236 0.000 1.125 48 L HN 0.680 nan 8.230 nan 0.000 0.452 49 E N 3.757 123.821 120.200 -0.228 0.000 2.275 49 E HA 0.272 4.623 4.350 0.001 0.000 0.270 49 E C -1.071 175.397 176.600 -0.221 0.000 0.882 49 E CA -0.906 55.355 56.400 -0.232 0.000 0.758 49 E CB 2.019 31.613 29.700 -0.176 0.000 1.195 49 E HN 0.640 nan 8.360 nan 0.000 0.419 50 M N 4.471 123.905 119.600 -0.276 0.000 2.240 50 M HA 0.312 4.792 4.480 0.001 0.000 0.333 50 M C -0.845 175.260 176.300 -0.326 0.000 1.110 50 M CA -0.239 54.842 55.300 -0.366 0.000 1.173 50 M CB 0.371 32.687 32.600 -0.473 0.000 1.458 50 M HN 0.411 nan 8.290 nan 0.000 0.458 51 F N 0.992 120.811 119.950 -0.218 0.000 2.403 51 F HA 0.672 5.200 4.527 0.001 0.000 0.320 51 F C 0.531 176.192 175.800 -0.231 0.000 1.176 51 F CA -1.005 56.824 58.000 -0.285 0.000 1.206 51 F CB -0.375 38.395 39.000 -0.383 0.000 1.235 51 F HN 0.682 nan 8.300 nan 0.000 0.565 52 R N 0.531 121.042 120.500 0.019 0.000 2.357 52 R HA 0.275 4.616 4.340 0.001 0.000 0.330 52 R C 0.767 177.055 176.300 -0.020 0.000 1.102 52 R CA 0.377 56.458 56.100 -0.031 0.000 0.974 52 R CB -0.910 29.364 30.300 -0.043 0.000 1.002 52 R HN 0.970 nan 8.270 nan 0.000 0.463 53 T N 0.081 114.579 114.554 -0.094 0.000 3.014 53 T HA -0.050 4.301 4.350 0.001 0.000 0.263 53 T C 0.780 175.327 174.700 -0.256 0.000 1.078 53 T CA 0.979 62.968 62.100 -0.185 0.000 1.135 53 T CB -0.201 68.666 68.868 -0.001 0.000 0.895 53 T HN 0.701 nan 8.240 nan 0.000 0.480 54 C N 2.858 122.084 119.300 -0.124 0.000 2.773 54 C HA 0.375 4.835 4.460 0.001 0.000 0.442 54 C C 1.088 176.058 174.990 -0.034 0.000 1.028 54 C CA -0.041 58.939 59.018 -0.064 0.000 1.164 54 C CB -2.143 25.579 27.740 -0.029 0.000 1.593 54 C HN 0.660 nan 8.230 nan 0.000 0.557 55 Q N -0.176 119.608 119.800 -0.027 0.000 1.752 55 Q HA 0.227 4.567 4.340 0.001 0.000 0.169 55 Q C -0.632 175.695 176.000 0.545 0.000 0.747 55 Q CA -0.003 55.915 55.803 0.191 0.000 0.814 55 Q CB 0.716 29.580 28.738 0.209 0.000 1.218 55 Q HN 0.483 nan 8.270 nan 0.000 0.384 56 F N 0.214 120.167 119.950 0.005 0.000 2.593 56 F HA 0.409 4.937 4.527 0.001 0.000 0.320 56 F C 0.392 176.232 175.800 0.067 0.000 1.060 56 F CA -2.412 55.553 58.000 -0.059 0.000 0.940 56 F CB 0.586 39.488 39.000 -0.164 0.000 1.268 56 F HN -0.081 nan 8.300 nan 0.000 0.475 57 C N 3.410 122.916 119.300 0.343 0.000 2.431 57 C HA -0.017 4.444 4.460 0.001 0.000 0.397 57 C C -0.852 174.271 174.990 0.222 0.000 1.436 57 C CA -0.468 58.731 59.018 0.301 0.000 1.596 57 C CB -0.289 27.692 27.740 0.402 0.000 2.550 57 C HN 0.537 nan 8.230 nan 0.000 0.596 58 P HA -0.136 nan 4.420 nan 0.000 0.217 58 P C 1.840 179.201 177.300 0.102 0.000 1.148 58 P CA 2.547 65.707 63.100 0.101 0.000 0.828 58 P CB 0.028 31.781 31.700 0.088 0.000 0.783 59 Q N -1.404 118.502 119.800 0.177 0.000 2.167 59 Q HA -0.151 4.190 4.340 0.001 0.000 0.202 59 Q C 1.937 178.002 176.000 0.108 0.000 0.970 59 Q CA 1.390 57.314 55.803 0.202 0.000 0.855 59 Q CB -1.748 27.230 28.738 0.400 0.000 0.911 59 Q HN 0.256 nan 8.270 nan 0.000 0.438 60 F N 0.103 119.926 119.950 -0.212 0.000 2.220 60 F HA 0.220 4.747 4.527 0.001 0.000 0.290 60 F C 2.388 178.127 175.800 -0.103 0.000 1.080 60 F CA 0.631 58.390 58.000 -0.403 0.000 1.318 60 F CB 0.005 38.577 39.000 -0.715 0.000 1.063 60 F HN 0.173 nan 8.300 nan 0.000 0.498 61 R N 0.494 121.011 120.500 0.028 0.000 2.154 61 R HA -0.239 4.101 4.340 0.001 0.000 0.248 61 R C 2.184 178.428 176.300 -0.094 0.000 1.155 61 R CA 1.987 58.067 56.100 -0.032 0.000 0.979 61 R CB -0.440 29.848 30.300 -0.021 0.000 0.869 61 R HN 0.522 nan 8.270 nan 0.000 0.452 62 E N 0.841 120.981 120.200 -0.100 0.000 2.158 62 E HA -0.079 4.272 4.350 0.001 0.000 0.191 62 E C 1.737 178.313 176.600 -0.040 0.000 0.982 62 E CA 1.218 57.567 56.400 -0.086 0.000 0.823 62 E CB -0.606 29.071 29.700 -0.039 0.000 0.766 62 E HN 0.634 nan 8.360 nan 0.000 0.468 63 I N -1.423 119.079 120.570 -0.114 0.000 2.617 63 I HA 0.012 4.182 4.170 0.001 0.000 0.256 63 I C 2.593 178.655 176.117 -0.092 0.000 1.167 63 I CA 0.662 61.904 61.300 -0.096 0.000 1.469 63 I CB -0.556 37.378 38.000 -0.111 0.000 1.098 63 I HN 0.127 nan 8.210 nan 0.000 0.436 64 I N 1.542 122.021 120.570 -0.152 0.000 2.142 64 I HA -0.296 3.875 4.170 0.001 0.000 0.240 64 I C 2.767 178.888 176.117 0.006 0.000 1.078 64 I CA 1.832 63.113 61.300 -0.031 0.000 1.343 64 I CB -0.846 37.157 38.000 0.005 0.000 1.046 64 I HN 0.220 nan 8.210 nan 0.000 0.405 65 H N 1.316 120.327 119.070 -0.098 0.000 2.290 65 H HA -0.147 4.410 4.556 0.001 0.000 0.298 65 H C 2.226 177.521 175.328 -0.054 0.000 1.087 65 H CA 1.438 57.434 56.048 -0.086 0.000 1.291 65 H CB -0.270 29.442 29.762 -0.083 0.000 1.369 65 H HN 0.168 nan 8.280 nan 0.000 0.492 66 K N 0.055 120.506 120.400 0.085 0.000 2.113 66 K HA -0.184 4.137 4.320 0.001 0.000 0.208 66 K C 2.346 178.964 176.600 0.030 0.000 1.047 66 K CA 1.059 57.374 56.287 0.047 0.000 0.928 66 K CB -0.208 32.317 32.500 0.042 0.000 0.716 66 K HN 0.299 nan 8.250 nan 0.000 0.446 67 A N 1.277 124.116 122.820 0.031 0.000 1.832 67 A HA -0.118 4.202 4.320 0.001 0.000 0.214 67 A C 2.148 179.731 177.584 -0.002 0.000 1.200 67 A CA 1.248 53.313 52.037 0.047 0.000 0.610 67 A CB -0.528 18.542 19.000 0.116 0.000 0.842 67 A HN 0.138 nan 8.150 nan 0.000 0.444 68 L N -0.664 120.508 121.223 -0.086 0.000 2.130 68 L HA 0.225 4.566 4.340 0.001 0.000 0.200 68 L C 1.367 178.136 176.870 -0.169 0.000 1.075 68 L CA 0.283 55.012 54.840 -0.185 0.000 0.768 68 L CB -0.286 41.563 42.059 -0.350 0.000 0.933 68 L HN 0.587 nan 8.230 nan 0.000 0.451 69 I N -1.809 118.647 120.570 -0.190 0.000 2.612 69 I HA 0.138 4.309 4.170 0.001 0.000 0.295 69 I C -0.249 175.836 176.117 -0.053 0.000 1.011 69 I CA -0.368 60.846 61.300 -0.144 0.000 1.326 69 I CB 1.161 39.049 38.000 -0.186 0.000 1.427 69 I HN 0.001 nan 8.210 nan 0.000 0.537 70 D N 5.384 125.767 120.400 -0.029 0.000 2.631 70 D HA 0.161 4.802 4.640 0.001 0.000 0.227 70 D C 1.105 177.412 176.300 0.011 0.000 1.146 70 D CA -0.236 53.770 54.000 0.009 0.000 1.009 70 D CB 0.343 41.166 40.800 0.039 0.000 1.057 70 D HN 0.598 nan 8.370 nan 0.000 0.509 71 R N 1.132 121.641 120.500 0.015 0.000 2.211 71 R HA -0.156 4.185 4.340 0.001 0.000 0.240 71 R C 1.375 177.685 176.300 0.017 0.000 1.144 71 R CA 0.694 56.808 56.100 0.023 0.000 0.992 71 R CB -0.028 30.292 30.300 0.033 0.000 0.869 71 R HN 0.310 nan 8.270 nan 0.000 0.462 72 N N 1.456 120.166 118.700 0.016 0.000 2.039 72 N HA -0.149 4.591 4.740 0.001 0.000 0.193 72 N C 1.947 177.462 175.510 0.009 0.000 1.044 72 N CA 1.683 54.740 53.050 0.012 0.000 0.847 72 N CB -0.232 38.261 38.487 0.010 0.000 1.030 72 N HN 0.392 nan 8.380 nan 0.000 0.422 73 I N -1.485 119.092 120.570 0.012 0.000 2.928 73 I HA -0.016 4.155 4.170 0.001 0.000 0.266 73 I C 1.962 178.082 176.117 0.004 0.000 1.234 73 I CA 0.783 62.083 61.300 0.001 0.000 1.483 73 I CB -0.115 37.882 38.000 -0.006 0.000 1.097 73 I HN -0.060 nan 8.210 nan 0.000 0.455 74 Q N 1.979 121.784 119.800 0.008 0.000 2.020 74 Q HA -0.149 4.192 4.340 0.001 0.000 0.202 74 Q C 2.514 178.523 176.000 0.016 0.000 0.982 74 Q CA 2.336 58.146 55.803 0.011 0.000 0.838 74 Q CB -0.259 28.486 28.738 0.011 0.000 0.899 74 Q HN 0.711 nan 8.270 nan 0.000 0.423 75 A N 0.003 122.832 122.820 0.015 0.000 1.969 75 A HA -0.135 4.186 4.320 0.001 0.000 0.218 75 A C 2.294 179.887 177.584 0.016 0.000 1.169 75 A CA 1.857 53.903 52.037 0.016 0.000 0.635 75 A CB -0.647 18.360 19.000 0.013 0.000 0.810 75 A HN 0.369 nan 8.150 nan 0.000 0.445 76 T N 0.643 115.204 114.554 0.011 0.000 2.639 76 T HA -0.069 4.282 4.350 0.001 0.000 0.261 76 T C 1.831 176.541 174.700 0.017 0.000 1.053 76 T CA 1.456 63.560 62.100 0.007 0.000 1.158 76 T CB -0.438 68.426 68.868 -0.006 0.000 0.863 76 T HN 0.366 nan 8.240 nan 0.000 0.413 77 L N 0.809 122.045 121.223 0.021 0.000 2.127 77 L HA -0.120 4.220 4.340 0.001 0.000 0.211 77 L C 2.678 179.587 176.870 0.066 0.000 1.089 77 L CA 1.509 56.375 54.840 0.043 0.000 0.757 77 L CB -0.705 41.382 42.059 0.047 0.000 0.899 77 L HN 0.396 nan 8.230 nan 0.000 0.434 78 E N -0.316 119.918 120.200 0.056 0.000 2.072 78 E HA -0.178 4.173 4.350 0.001 0.000 0.190 78 E C 2.364 179.003 176.600 0.065 0.000 0.982 78 E CA 1.287 57.729 56.400 0.070 0.000 0.803 78 E CB 0.012 29.741 29.700 0.049 0.000 0.755 78 E HN 0.369 nan 8.360 nan 0.000 0.453 79 S N 1.282 117.006 115.700 0.041 0.000 2.351 79 S HA -0.246 4.224 4.470 0.001 0.000 0.220 79 S C 1.779 176.395 174.600 0.027 0.000 1.035 79 S CA 1.382 59.600 58.200 0.030 0.000 1.031 79 S CB -0.247 62.964 63.200 0.018 0.000 0.928 79 S HN 0.208 nan 8.310 nan 0.000 0.433 80 Q N 0.359 120.174 119.800 0.025 0.000 2.594 80 Q HA 0.057 4.397 4.340 0.001 0.000 0.219 80 Q C 0.481 176.492 176.000 0.019 0.000 0.980 80 Q CA 0.584 56.396 55.803 0.014 0.000 0.962 80 Q CB -0.225 28.521 28.738 0.014 0.000 0.987 80 Q HN 0.582 nan 8.270 nan 0.000 0.553 81 K N -0.956 119.474 120.400 0.050 0.000 3.104 81 K HA -0.317 4.003 4.320 0.001 0.000 0.285 81 K C 0.972 177.647 176.600 0.124 0.000 1.136 81 K CA 1.664 57.997 56.287 0.077 0.000 0.842 81 K CB -1.281 31.204 32.500 -0.026 0.000 1.217 81 K HN 0.360 nan 8.250 nan 0.000 0.467 82 K N -0.386 120.106 120.400 0.154 0.000 2.352 82 K HA 0.253 4.574 4.320 0.001 0.000 0.194 82 K C 1.371 178.167 176.600 0.325 0.000 1.038 82 K CA 0.869 57.280 56.287 0.205 0.000 1.023 82 K CB 0.116 32.679 32.500 0.104 0.000 0.840 82 K HN 0.197 nan 8.250 nan 0.000 0.519 83 L N 0.171 121.550 121.223 0.260 0.000 2.546 83 L HA 0.391 4.732 4.340 0.001 0.000 0.185 83 L C 0.204 177.127 176.870 0.088 0.000 1.247 83 L CA 1.200 56.136 54.840 0.160 0.000 0.848 83 L CB 0.200 42.312 42.059 0.088 0.000 1.133 83 L HN 0.236 nan 8.230 nan 0.000 0.504 84 N N 0.576 119.318 118.700 0.070 0.000 2.546 84 N HA 0.062 4.802 4.740 0.001 0.000 0.286 84 N C 0.979 176.476 175.510 -0.021 0.000 1.259 84 N CA 0.064 53.092 53.050 -0.036 0.000 0.939 84 N CB 0.024 38.499 38.487 -0.019 0.000 1.243 84 N HN 0.691 nan 8.380 nan 0.000 0.511 85 W N -1.210 120.110 121.300 0.034 0.000 2.476 85 W HA 0.179 4.839 4.660 0.001 0.000 0.281 85 W C 0.435 176.986 176.519 0.053 0.000 1.230 85 W CA -0.249 57.118 57.345 0.037 0.000 1.287 85 W CB -0.796 28.685 29.460 0.035 0.000 1.108 85 W HN 0.026 nan 8.180 nan 0.000 0.567 86 C N 4.748 123.564 119.300 -0.806 0.000 2.499 86 C HA 0.318 4.778 4.460 0.001 0.000 0.386 86 C C 1.631 176.482 174.990 -0.231 0.000 1.293 86 C CA -0.323 58.334 59.018 -0.602 0.000 1.884 86 C CB 0.228 27.285 27.740 -1.137 0.000 2.509 86 C HN 0.310 nan 8.230 nan 0.000 0.566 87 R N 2.328 122.797 120.500 -0.051 0.000 2.280 87 R HA 0.102 4.443 4.340 0.001 0.000 0.195 87 R C 1.614 177.892 176.300 -0.036 0.000 0.935 87 R CA 0.568 56.654 56.100 -0.023 0.000 1.033 87 R CB -0.161 30.159 30.300 0.033 0.000 0.964 87 R HN 0.702 nan 8.270 nan 0.000 0.489 88 E N 0.155 120.327 120.200 -0.047 0.000 2.481 88 E HA 0.063 4.414 4.350 0.001 0.000 0.195 88 E C 0.037 176.604 176.600 -0.056 0.000 1.047 88 E CA 0.198 56.577 56.400 -0.035 0.000 0.867 88 E CB 0.350 30.038 29.700 -0.020 0.000 0.858 88 E HN 0.036 nan 8.360 nan 0.000 0.513 89 V N 0.669 120.528 119.914 -0.091 0.000 2.962 89 V HA 0.350 4.471 4.120 0.001 0.000 0.313 89 V C -0.466 175.572 176.094 -0.094 0.000 1.099 89 V CA -1.086 61.157 62.300 -0.095 0.000 0.971 89 V CB 2.295 34.040 31.823 -0.129 0.000 1.028 89 V HN -0.090 nan 8.190 nan 0.000 0.430 90 R N 2.670 123.126 120.500 -0.073 0.000 2.705 90 R HA 0.311 4.652 4.340 0.001 0.000 0.264 90 R C 0.314 176.565 176.300 -0.082 0.000 0.988 90 R CA 1.312 57.371 56.100 -0.069 0.000 1.103 90 R CB 0.099 30.362 30.300 -0.061 0.000 0.950 90 R HN 0.918 nan 8.270 nan 0.000 0.427 91 K N 3.138 123.494 120.400 -0.073 0.000 2.185 91 K HA 0.411 4.732 4.320 0.001 0.000 0.271 91 K C -0.227 176.329 176.600 -0.073 0.000 1.013 91 K CA -0.256 55.988 56.287 -0.071 0.000 0.943 91 K CB 0.398 32.865 32.500 -0.055 0.000 0.998 91 K HN 0.480 nan 8.250 nan 0.000 0.468 92 L N 1.077 122.262 121.223 -0.064 0.000 2.333 92 L HA 0.749 5.090 4.340 0.001 0.000 0.269 92 L C -0.174 176.657 176.870 -0.064 0.000 1.010 92 L CA -1.482 53.321 54.840 -0.061 0.000 0.818 92 L CB 2.085 44.126 42.059 -0.029 0.000 1.306 92 L HN 0.647 nan 8.230 nan 0.000 0.430 93 V N -0.480 119.380 119.914 -0.091 0.000 2.588 93 V HA 0.799 4.920 4.120 0.001 0.000 0.304 93 V C -0.123 175.911 176.094 -0.099 0.000 1.042 93 V CA -0.678 61.559 62.300 -0.105 0.000 0.877 93 V CB 1.613 33.333 31.823 -0.172 0.000 0.996 93 V HN 0.820 nan 8.190 nan 0.000 0.425 94 A N 6.647 129.425 122.820 -0.070 0.000 2.350 94 A HA 0.662 4.982 4.320 0.001 0.000 0.293 94 A C 0.063 177.602 177.584 -0.076 0.000 1.231 94 A CA -0.453 51.553 52.037 -0.052 0.000 0.883 94 A CB -0.311 18.675 19.000 -0.023 0.000 1.133 94 A HN 0.991 nan 8.150 nan 0.000 0.533 95 L N 2.474 123.646 121.223 -0.084 0.000 2.397 95 L HA 0.185 4.525 4.340 0.001 0.000 0.271 95 L C 0.562 177.412 176.870 -0.033 0.000 1.148 95 L CA -0.320 54.464 54.840 -0.093 0.000 0.825 95 L CB 0.669 42.661 42.059 -0.111 0.000 1.117 95 L HN 0.676 nan 8.230 nan 0.000 0.456 96 K N 1.550 121.937 120.400 -0.022 0.000 2.382 96 K HA 0.271 4.591 4.320 0.001 0.000 0.275 96 K C -0.487 176.148 176.600 0.057 0.000 1.009 96 K CA 0.162 56.472 56.287 0.038 0.000 0.970 96 K CB 0.619 33.133 32.500 0.024 0.000 0.934 96 K HN 0.544 nan 8.250 nan 0.000 0.479 97 T N 1.971 116.615 114.554 0.150 0.000 2.952 97 T HA 0.209 4.560 4.350 0.001 0.000 0.305 97 T C -0.868 173.972 174.700 0.234 0.000 1.064 97 T CA -1.136 61.053 62.100 0.149 0.000 1.008 97 T CB 0.981 69.935 68.868 0.143 0.000 1.078 97 T HN 0.434 nan 8.240 nan 0.000 0.459 98 N N 1.652 120.396 118.700 0.074 0.000 2.365 98 N HA 0.187 4.927 4.740 0.001 0.000 0.265 98 N C 0.951 176.624 175.510 0.271 0.000 1.288 98 N CA 0.141 53.237 53.050 0.077 0.000 0.869 98 N CB 0.423 38.849 38.487 -0.103 0.000 1.071 98 N HN 0.903 nan 8.380 nan 0.000 0.480 99 G N 0.808 109.680 108.800 0.120 0.000 3.709 99 G HA2 -0.010 3.950 3.960 0.001 0.000 0.272 99 G HA3 -0.010 3.950 3.960 0.001 0.000 0.272 99 G C 0.173 175.151 174.900 0.131 0.000 1.259 99 G CA -0.490 44.666 45.100 0.094 0.000 1.512 99 G HN 0.577 nan 8.290 nan 0.000 0.625 100 D N -0.769 119.765 120.400 0.223 0.000 2.395 100 D HA 0.202 4.843 4.640 0.001 0.000 0.226 100 D C 1.598 178.044 176.300 0.243 0.000 1.146 100 D CA -0.285 53.832 54.000 0.195 0.000 0.830 100 D CB -0.220 40.718 40.800 0.229 0.000 0.958 100 D HN 0.351 nan 8.370 nan 0.000 0.501 101 G N 1.003 109.937 108.800 0.223 0.000 2.184 101 G HA2 -0.373 3.587 3.960 0.001 0.000 0.264 101 G HA3 -0.373 3.587 3.960 0.001 0.000 0.264 101 G C 0.668 175.653 174.900 0.141 0.000 0.975 101 G CA 0.311 45.528 45.100 0.195 0.000 0.642 101 G HN 0.543 nan 8.290 nan 0.000 0.536 102 N N 0.007 118.770 118.700 0.105 0.000 2.234 102 N HA 0.076 4.817 4.740 0.001 0.000 0.227 102 N C 2.313 177.666 175.510 -0.262 0.000 1.151 102 N CA 0.515 53.441 53.050 -0.207 0.000 0.865 102 N CB -0.204 37.997 38.487 -0.477 0.000 1.066 102 N HN 0.602 nan 8.380 nan 0.000 0.515 103 C N -0.390 118.969 119.300 0.097 0.000 2.401 103 C HA -0.139 4.321 4.460 0.001 0.000 0.276 103 C C 2.612 177.637 174.990 0.060 0.000 1.233 103 C CA 0.014 59.170 59.018 0.231 0.000 1.753 103 C CB -1.692 26.289 27.740 0.402 0.000 2.029 103 C HN 0.476 nan 8.230 nan 0.000 0.478 104 L N 0.270 121.442 121.223 -0.085 0.000 1.997 104 L HA -0.205 4.135 4.340 0.001 0.000 0.216 104 L C 2.710 179.363 176.870 -0.362 0.000 1.074 104 L CA 2.376 56.909 54.840 -0.513 0.000 0.763 104 L CB -0.466 41.191 42.059 -0.671 0.000 0.890 104 L HN 0.296 nan 8.230 nan 0.000 0.434 105 M N -1.004 118.410 119.600 -0.310 0.000 2.156 105 M HA -0.147 4.333 4.480 0.001 0.000 0.264 105 M C 2.280 178.495 176.300 -0.141 0.000 1.067 105 M CA 1.347 56.494 55.300 -0.254 0.000 1.131 105 M CB -1.820 30.615 32.600 -0.275 0.000 1.368 105 M HN 0.339 nan 8.290 nan 0.000 0.416 106 H N 0.493 119.527 119.070 -0.061 0.000 2.319 106 H HA -0.042 4.515 4.556 0.001 0.000 0.297 106 H C 2.167 177.467 175.328 -0.046 0.000 1.097 106 H CA 1.987 58.017 56.048 -0.031 0.000 1.285 106 H CB -0.771 28.997 29.762 0.011 0.000 1.368 106 H HN 0.380 nan 8.280 nan 0.000 0.495 107 A N 0.435 123.299 122.820 0.074 0.000 1.877 107 A HA -0.169 4.152 4.320 0.001 0.000 0.216 107 A C 2.657 180.219 177.584 -0.036 0.000 1.186 107 A CA 2.297 54.348 52.037 0.023 0.000 0.620 107 A CB -0.968 18.055 19.000 0.039 0.000 0.822 107 A HN 0.471 nan 8.150 nan 0.000 0.443 108 T N -0.482 113.991 114.554 -0.134 0.000 2.684 108 T HA -0.153 4.197 4.350 0.001 0.000 0.267 108 T C 2.242 176.779 174.700 -0.271 0.000 1.036 108 T CA 1.753 63.720 62.100 -0.221 0.000 1.148 108 T CB -0.435 68.256 68.868 -0.294 0.000 0.863 108 T HN 0.483 nan 8.240 nan 0.000 0.436 109 S N 0.453 116.035 115.700 -0.196 0.000 2.382 109 S HA -0.150 4.321 4.470 0.001 0.000 0.228 109 S C 2.202 176.758 174.600 -0.074 0.000 1.027 109 S CA 1.157 59.262 58.200 -0.158 0.000 0.991 109 S CB -0.316 62.963 63.200 0.132 0.000 0.823 109 S HN 0.495 nan 8.310 nan 0.000 0.469 110 Q N -0.848 118.937 119.800 -0.025 0.000 2.016 110 Q HA -0.151 4.190 4.340 0.001 0.000 0.200 110 Q C 1.897 177.862 176.000 -0.059 0.000 0.978 110 Q CA 1.816 57.609 55.803 -0.017 0.000 0.833 110 Q CB -0.465 28.262 28.738 -0.017 0.000 0.895 110 Q HN 0.750 nan 8.270 nan 0.000 0.427 111 Y N 0.776 120.967 120.300 -0.182 0.000 2.132 111 Y HA -0.320 4.231 4.550 0.001 0.000 0.280 111 Y C 2.128 177.880 175.900 -0.247 0.000 1.193 111 Y CA 1.885 59.868 58.100 -0.196 0.000 1.157 111 Y CB 0.044 38.384 38.460 -0.199 0.000 0.966 111 Y HN 0.107 nan 8.280 nan 0.000 0.511 112 M N -2.815 116.659 119.600 -0.209 0.000 2.357 112 M HA -0.129 4.352 4.480 0.001 0.000 0.266 112 M C 0.886 177.069 176.300 -0.195 0.000 1.095 112 M CA 0.879 55.932 55.300 -0.411 0.000 1.156 112 M CB 0.061 31.984 32.600 -1.129 0.000 1.365 112 M HN 0.310 nan 8.290 nan 0.000 0.447 113 W N -0.903 120.387 121.300 -0.016 0.000 2.741 113 W HA 0.446 5.107 4.660 0.001 0.000 0.317 113 W C 1.349 177.842 176.519 -0.043 0.000 1.029 113 W CA 0.633 57.959 57.345 -0.031 0.000 1.511 113 W CB -0.197 29.254 29.460 -0.015 0.000 1.025 113 W HN 0.447 nan 8.180 nan 0.000 0.554 114 G N 0.706 109.583 108.800 0.129 0.000 2.336 114 G HA2 -0.325 3.636 3.960 0.001 0.000 0.233 114 G HA3 -0.325 3.636 3.960 0.001 0.000 0.233 114 G C 0.424 175.390 174.900 0.110 0.000 1.053 114 G CA 0.438 45.588 45.100 0.082 0.000 0.625 114 G HN 0.102 nan 8.290 nan 0.000 0.511 115 V N 0.089 120.096 119.914 0.155 0.000 3.882 115 V HA 0.782 4.903 4.120 0.001 0.000 0.271 115 V C 1.195 177.313 176.094 0.041 0.000 1.026 115 V CA 1.291 63.647 62.300 0.092 0.000 0.841 115 V CB 1.682 33.573 31.823 0.113 0.000 1.206 115 V HN 0.605 nan 8.190 nan 0.000 0.404 116 Q N -0.594 119.203 119.800 -0.005 0.000 1.906 116 Q HA 0.181 4.522 4.340 0.001 0.000 0.199 116 Q C -0.122 175.970 176.000 0.153 0.000 0.816 116 Q CA 0.567 56.367 55.803 -0.006 0.000 0.951 116 Q CB 0.015 28.617 28.738 -0.227 0.000 1.246 116 Q HN 0.955 nan 8.270 nan 0.000 0.407 117 D N -0.129 120.374 120.400 0.171 0.000 2.723 117 D HA -0.173 4.468 4.640 0.001 0.000 0.236 117 D C 0.603 177.036 176.300 0.220 0.000 1.138 117 D CA 1.639 55.758 54.000 0.199 0.000 0.676 117 D CB -0.701 40.211 40.800 0.186 0.000 1.069 117 D HN 0.623 nan 8.370 nan 0.000 0.430 118 T N -4.036 110.587 114.554 0.114 0.000 3.035 118 T HA -0.060 4.290 4.350 0.001 0.000 0.268 118 T C 1.361 176.121 174.700 0.100 0.000 1.109 118 T CA 0.959 63.124 62.100 0.107 0.000 1.119 118 T CB 0.077 68.934 68.868 -0.018 0.000 0.900 118 T HN 0.079 nan 8.240 nan 0.000 0.503 119 D N 0.407 120.849 120.400 0.070 0.000 2.355 119 D HA 0.201 4.842 4.640 0.001 0.000 0.218 119 D C 0.624 176.940 176.300 0.026 0.000 1.004 119 D CA -0.005 54.023 54.000 0.047 0.000 0.880 119 D CB -0.097 40.722 40.800 0.033 0.000 0.911 119 D HN 0.068 nan 8.370 nan 0.000 0.528 120 L N -0.968 120.264 121.223 0.015 0.000 4.560 120 L HA -0.234 4.106 4.340 0.001 0.000 0.415 120 L C 1.530 178.377 176.870 -0.039 0.000 1.123 120 L CA 0.217 55.017 54.840 -0.068 0.000 0.991 120 L CB -1.991 40.005 42.059 -0.106 0.000 2.127 120 L HN -0.006 nan 8.230 nan 0.000 0.765 121 V N -1.116 118.811 119.914 0.022 0.000 2.295 121 V HA -0.277 3.844 4.120 0.001 0.000 0.246 121 V C 2.266 178.419 176.094 0.099 0.000 1.049 121 V CA 2.267 64.600 62.300 0.056 0.000 1.024 121 V CB -0.244 31.632 31.823 0.088 0.000 0.648 121 V HN 0.497 nan 8.190 nan 0.000 0.447 122 L N -0.450 120.860 121.223 0.144 0.000 1.994 122 L HA -0.208 4.132 4.340 0.001 0.000 0.208 122 L C 2.798 179.681 176.870 0.023 0.000 1.071 122 L CA 1.849 56.779 54.840 0.149 0.000 0.745 122 L CB -0.418 41.708 42.059 0.112 0.000 0.892 122 L HN 0.251 nan 8.230 nan 0.000 0.431 123 R N 0.427 120.881 120.500 -0.076 0.000 2.096 123 R HA -0.239 4.102 4.340 0.001 0.000 0.240 123 R C 2.139 178.394 176.300 -0.075 0.000 1.139 123 R CA 1.863 57.873 56.100 -0.149 0.000 0.952 123 R CB -0.365 29.759 30.300 -0.292 0.000 0.854 123 R HN 0.086 nan 8.270 nan 0.000 0.436 124 K N -0.328 120.038 120.400 -0.057 0.000 1.991 124 K HA -0.042 4.279 4.320 0.001 0.000 0.212 124 K C 1.959 178.592 176.600 0.055 0.000 1.049 124 K CA 1.971 58.257 56.287 -0.002 0.000 0.932 124 K CB -0.657 31.829 32.500 -0.024 0.000 0.717 124 K HN 0.309 nan 8.250 nan 0.000 0.441 125 A N 0.979 123.820 122.820 0.035 0.000 2.042 125 A HA -0.212 4.108 4.320 0.001 0.000 0.222 125 A C 2.094 179.725 177.584 0.078 0.000 1.167 125 A CA 1.524 53.582 52.037 0.036 0.000 0.649 125 A CB -0.673 18.352 19.000 0.042 0.000 0.809 125 A HN 0.345 nan 8.150 nan 0.000 0.457 126 L N -2.156 119.103 121.223 0.059 0.000 2.007 126 L HA -0.094 4.246 4.340 0.001 0.000 0.205 126 L C 2.415 179.312 176.870 0.045 0.000 1.073 126 L CA 2.157 57.013 54.840 0.027 0.000 0.744 126 L CB -0.544 41.500 42.059 -0.025 0.000 0.898 126 L HN 0.474 nan 8.230 nan 0.000 0.435 127 F N 1.031 120.939 119.950 -0.071 0.000 2.046 127 F HA -0.334 4.194 4.527 0.001 0.000 0.297 127 F C 2.949 178.742 175.800 -0.012 0.000 1.123 127 F CA 2.271 60.232 58.000 -0.064 0.000 1.199 127 F CB -0.381 38.569 39.000 -0.083 0.000 0.972 127 F HN 0.312 nan 8.300 nan 0.000 0.474 128 S N -1.720 114.099 115.700 0.199 0.000 2.374 128 S HA -0.294 4.176 4.470 0.001 0.000 0.227 128 S C 2.062 176.749 174.600 0.145 0.000 1.037 128 S CA 1.921 60.204 58.200 0.138 0.000 1.024 128 S CB -1.485 61.775 63.200 0.099 0.000 0.861 128 S HN 0.499 nan 8.310 nan 0.000 0.456 129 T N 0.661 115.333 114.554 0.197 0.000 2.995 129 T HA 0.175 4.526 4.350 0.001 0.000 0.269 129 T C 1.328 176.015 174.700 -0.022 0.000 1.091 129 T CA 0.780 62.966 62.100 0.144 0.000 1.128 129 T CB -0.409 68.549 68.868 0.149 0.000 0.891 129 T HN 0.271 nan 8.240 nan 0.000 0.492 130 L N 0.267 121.429 121.223 -0.102 0.000 2.529 130 L HA 0.388 4.729 4.340 0.001 0.000 0.223 130 L C 2.169 178.908 176.870 -0.218 0.000 1.113 130 L CA 1.079 55.820 54.840 -0.164 0.000 0.861 130 L CB -0.373 41.525 42.059 -0.269 0.000 1.012 130 L HN 0.201 nan 8.230 nan 0.000 0.461 131 K N -0.780 119.463 120.400 -0.263 0.000 2.286 131 K HA 0.191 4.511 4.320 0.001 0.000 0.203 131 K C 1.646 178.198 176.600 -0.080 0.000 1.078 131 K CA 0.817 56.964 56.287 -0.234 0.000 0.957 131 K CB -0.447 31.825 32.500 -0.379 0.000 1.018 131 K HN 0.445 nan 8.250 nan 0.000 0.484 132 E N 0.433 120.614 120.200 -0.031 0.000 2.489 132 E HA 0.099 4.449 4.350 0.001 0.000 0.193 132 E C 0.156 176.732 176.600 -0.040 0.000 1.057 132 E CA 0.130 56.535 56.400 0.009 0.000 0.866 132 E CB 0.645 30.405 29.700 0.100 0.000 0.916 132 E HN 0.329 nan 8.360 nan 0.000 0.500 133 T N -0.081 114.434 114.554 -0.065 0.000 2.887 133 T HA 0.109 4.459 4.350 0.001 0.000 0.292 133 T C -1.420 173.276 174.700 -0.008 0.000 1.087 133 T CA -0.837 61.211 62.100 -0.087 0.000 1.009 133 T CB 1.527 70.275 68.868 -0.199 0.000 1.203 133 T HN -0.176 nan 8.240 nan 0.000 0.518 134 D N 1.279 121.668 120.400 -0.019 0.000 2.346 134 D HA 0.170 4.810 4.640 0.001 0.000 0.267 134 D C 1.202 177.544 176.300 0.071 0.000 1.320 134 D CA 0.587 54.585 54.000 -0.004 0.000 0.951 134 D CB 0.562 41.324 40.800 -0.065 0.000 1.079 134 D HN 0.402 nan 8.370 nan 0.000 0.509 135 T N 2.819 117.456 114.554 0.138 0.000 2.881 135 T HA -0.187 4.164 4.350 0.001 0.000 0.270 135 T C 2.173 176.917 174.700 0.074 0.000 1.068 135 T CA 1.633 63.896 62.100 0.271 0.000 1.131 135 T CB -0.092 68.997 68.868 0.369 0.000 0.871 135 T HN 0.597 nan 8.240 nan 0.000 0.479 136 R N 1.959 122.433 120.500 -0.043 0.000 2.307 136 R HA -0.359 3.981 4.340 0.001 0.000 0.224 136 R C 2.047 178.258 176.300 -0.148 0.000 1.106 136 R CA 2.927 58.950 56.100 -0.127 0.000 0.840 136 R CB -1.929 28.284 30.300 -0.146 0.000 0.952 136 R HN 0.557 nan 8.270 nan 0.000 0.401 137 N N -0.615 117.968 118.700 -0.195 0.000 2.104 137 N HA -0.019 4.722 4.740 0.001 0.000 0.190 137 N C 1.768 177.261 175.510 -0.027 0.000 1.024 137 N CA 1.905 54.843 53.050 -0.186 0.000 0.853 137 N CB -0.284 37.913 38.487 -0.482 0.000 1.008 137 N HN 0.614 nan 8.380 nan 0.000 0.424 138 F N 0.837 120.888 119.950 0.169 0.000 2.046 138 F HA -0.211 4.316 4.527 0.001 0.000 0.297 138 F C 2.783 178.448 175.800 -0.224 0.000 1.123 138 F CA 1.571 59.638 58.000 0.112 0.000 1.199 138 F CB -0.700 38.482 39.000 0.302 0.000 0.972 138 F HN 0.111 nan 8.300 nan 0.000 0.474 139 K N 0.540 120.611 120.400 -0.549 0.000 2.089 139 K HA -0.266 4.055 4.320 0.001 0.000 0.210 139 K C 1.798 178.172 176.600 -0.377 0.000 1.048 139 K CA 2.031 57.643 56.287 -1.125 0.000 0.926 139 K CB -2.062 29.683 32.500 -1.258 0.000 0.714 139 K HN 0.462 nan 8.250 nan 0.000 0.448 140 F N 1.299 121.055 119.950 -0.322 0.000 2.026 140 F HA -0.243 4.285 4.527 0.001 0.000 0.296 140 F C 2.710 178.409 175.800 -0.168 0.000 1.133 140 F CA 2.052 59.925 58.000 -0.211 0.000 1.188 140 F CB 0.059 38.963 39.000 -0.160 0.000 0.968 140 F HN 0.178 nan 8.300 nan 0.000 0.476 141 R N 0.240 120.625 120.500 -0.191 0.000 2.105 141 R HA -0.256 4.085 4.340 0.001 0.000 0.239 141 R C 2.315 178.486 176.300 -0.214 0.000 1.135 141 R CA 1.742 57.677 56.100 -0.277 0.000 0.967 141 R CB -1.394 28.819 30.300 -0.145 0.000 0.861 141 R HN 0.689 nan 8.270 nan 0.000 0.442 142 W N 2.678 123.741 121.300 -0.396 0.000 2.333 142 W HA -0.268 4.393 4.660 0.001 0.000 0.316 142 W C 1.476 177.818 176.519 -0.295 0.000 1.215 142 W CA 1.497 58.645 57.345 -0.328 0.000 1.278 142 W CB -0.215 29.131 29.460 -0.191 0.000 1.154 142 W HN 0.179 nan 8.180 nan 0.000 0.486 143 Q N 0.481 119.774 119.800 -0.845 0.000 1.975 143 Q HA -0.291 4.049 4.340 0.001 0.000 0.205 143 Q C 2.480 178.137 176.000 -0.572 0.000 0.990 143 Q CA 1.988 57.194 55.803 -0.995 0.000 0.845 143 Q CB -0.939 27.430 28.738 -0.616 0.000 0.913 143 Q HN 0.238 nan 8.270 nan 0.000 0.420 144 L N 1.031 121.956 121.223 -0.496 0.000 2.054 144 L HA -0.303 4.038 4.340 0.001 0.000 0.220 144 L C 2.253 178.968 176.870 -0.257 0.000 1.081 144 L CA 2.233 56.834 54.840 -0.399 0.000 0.780 144 L CB -0.723 40.986 42.059 -0.585 0.000 0.893 144 L HN 0.439 nan 8.230 nan 0.000 0.438 145 E N -1.041 119.028 120.200 -0.218 0.000 2.170 145 E HA -0.147 4.203 4.350 0.001 0.000 0.191 145 E C 2.150 178.642 176.600 -0.180 0.000 0.981 145 E CA 0.924 57.250 56.400 -0.124 0.000 0.830 145 E CB 0.118 29.850 29.700 0.053 0.000 0.775 145 E HN 0.582 nan 8.360 nan 0.000 0.470 146 S N 0.156 115.626 115.700 -0.383 0.000 2.447 146 S HA -0.086 4.385 4.470 0.001 0.000 0.233 146 S C 1.900 176.398 174.600 -0.170 0.000 1.006 146 S CA 0.543 58.486 58.200 -0.428 0.000 0.957 146 S CB -0.301 62.291 63.200 -1.013 0.000 0.773 146 S HN 0.301 nan 8.310 nan 0.000 0.507 147 L N 0.889 122.042 121.223 -0.116 0.000 2.068 147 L HA 0.074 4.415 4.340 0.001 0.000 0.204 147 L C 3.326 180.170 176.870 -0.045 0.000 1.076 147 L CA 1.301 56.129 54.840 -0.020 0.000 0.753 147 L CB -0.956 41.102 42.059 -0.002 0.000 0.910 147 L HN 0.496 nan 8.230 nan 0.000 0.439 148 K N 0.362 120.718 120.400 -0.075 0.000 2.281 148 K HA -0.118 4.203 4.320 0.001 0.000 0.203 148 K C 1.310 177.876 176.600 -0.057 0.000 1.046 148 K CA 1.564 57.810 56.287 -0.070 0.000 0.938 148 K CB -0.892 31.554 32.500 -0.091 0.000 0.737 148 K HN 0.568 nan 8.250 nan 0.000 0.458 149 S N -2.000 113.669 115.700 -0.052 0.000 2.062 149 S HA 0.523 4.993 4.470 0.001 0.000 0.163 149 S C 0.567 175.161 174.600 -0.010 0.000 1.612 149 S CA 0.225 58.406 58.200 -0.032 0.000 1.251 149 S CB 0.940 64.121 63.200 -0.032 0.000 1.174 149 S HN 0.685 nan 8.310 nan 0.000 0.428 150 Q N -0.176 119.621 119.800 -0.005 0.000 2.113 150 Q HA 0.670 5.010 4.340 0.001 0.000 0.225 150 Q C 0.521 176.524 176.000 0.005 0.000 0.786 150 Q CA 1.326 57.135 55.803 0.011 0.000 0.989 150 Q CB -0.882 27.870 28.738 0.022 0.000 1.174 150 Q HN 1.812 nan 8.270 nan 0.000 0.470 163 N N 0.288 119.022 118.700 0.057 0.000 3.112 163 N HA 0.409 5.150 4.740 0.001 0.000 0.270 163 N C 0.533 176.325 175.510 0.471 0.000 1.385 163 N CA -0.201 52.970 53.050 0.202 0.000 0.986 163 N CB -0.669 37.924 38.487 0.177 0.000 1.261 163 N HN 0.541 nan 8.380 nan 0.000 0.495 164 W N 0.269 121.623 121.300 0.089 0.000 2.161 164 W HA -0.128 4.532 4.660 0.001 0.000 0.306 164 W C 1.336 177.977 176.519 0.202 0.000 1.069 164 W CA 0.536 57.956 57.345 0.124 0.000 1.145 164 W CB 0.012 29.508 29.460 0.059 0.000 1.197 164 W HN 0.417 nan 8.180 nan 0.000 0.463 165 N N 1.024 119.971 118.700 0.412 0.000 2.314 165 N HA -0.192 4.549 4.740 0.001 0.000 0.191 165 N C 0.782 176.475 175.510 0.305 0.000 1.007 165 N CA 1.888 55.118 53.050 0.300 0.000 0.883 165 N CB -0.783 37.830 38.487 0.210 0.000 0.969 165 N HN 0.306 nan 8.380 nan 0.000 0.441 166 D N 0.389 120.959 120.400 0.282 0.000 2.084 166 D HA -0.119 4.522 4.640 0.001 0.000 0.196 166 D C 1.983 178.419 176.300 0.226 0.000 0.985 166 D CA 1.676 55.809 54.000 0.223 0.000 0.826 166 D CB -0.614 40.302 40.800 0.194 0.000 0.978 166 D HN 0.557 nan 8.370 nan 0.000 0.456 167 E N 1.468 121.841 120.200 0.288 0.000 2.150 167 E HA -0.140 4.211 4.350 0.001 0.000 0.193 167 E C 1.731 178.460 176.600 0.214 0.000 0.985 167 E CA 0.821 57.379 56.400 0.264 0.000 0.814 167 E CB -1.545 28.372 29.700 0.360 0.000 0.752 167 E HN 0.525 nan 8.360 nan 0.000 0.466 168 W N 1.258 122.613 121.300 0.092 0.000 2.436 168 W HA -0.111 4.550 4.660 0.001 0.000 0.284 168 W C 0.882 177.362 176.519 -0.065 0.000 1.225 168 W CA 1.514 58.822 57.345 -0.062 0.000 1.271 168 W CB -0.009 29.456 29.460 0.008 0.000 1.114 168 W HN 0.266 nan 8.180 nan 0.000 0.559 169 D N 0.569 121.045 120.400 0.127 0.000 2.149 169 D HA -0.237 4.404 4.640 0.001 0.000 0.198 169 D C 1.699 177.945 176.300 -0.090 0.000 0.990 169 D CA 1.686 55.694 54.000 0.014 0.000 0.839 169 D CB -0.681 40.181 40.800 0.105 0.000 0.948 169 D HN 0.245 nan 8.370 nan 0.000 0.460 170 N N 0.512 119.180 118.700 -0.054 0.000 2.104 170 N HA -0.131 4.610 4.740 0.001 0.000 0.190 170 N C 1.936 177.360 175.510 -0.144 0.000 1.024 170 N CA 0.950 53.966 53.050 -0.057 0.000 0.853 170 N CB -0.340 38.145 38.487 -0.004 0.000 1.008 170 N HN 0.143 nan 8.380 nan 0.000 0.424 171 L N 0.510 121.546 121.223 -0.311 0.000 1.994 171 L HA -0.138 4.203 4.340 0.001 0.000 0.208 171 L C 2.334 179.026 176.870 -0.297 0.000 1.071 171 L CA 1.432 56.040 54.840 -0.386 0.000 0.745 171 L CB -0.804 40.758 42.059 -0.828 0.000 0.892 171 L HN 0.291 nan 8.230 nan 0.000 0.431 172 I N -0.845 119.415 120.570 -0.517 0.000 2.248 172 I HA -0.304 3.867 4.170 0.001 0.000 0.248 172 I C 2.980 179.040 176.117 -0.096 0.000 1.107 172 I CA 1.898 62.974 61.300 -0.374 0.000 1.373 172 I CB -1.183 36.568 38.000 -0.414 0.000 1.055 172 I HN 0.159 nan 8.210 nan 0.000 0.418 173 K N 1.626 121.998 120.400 -0.048 0.000 2.057 173 K HA -0.041 4.279 4.320 0.001 0.000 0.207 173 K C 1.926 178.575 176.600 0.082 0.000 1.049 173 K CA 2.104 58.441 56.287 0.083 0.000 0.931 173 K CB -1.126 31.393 32.500 0.032 0.000 0.714 173 K HN 0.462 nan 8.250 nan 0.000 0.440 174 M N 0.102 119.703 119.600 0.002 0.000 2.213 174 M HA -0.030 4.450 4.480 0.001 0.000 0.263 174 M C 2.637 178.870 176.300 -0.111 0.000 1.062 174 M CA 1.319 56.593 55.300 -0.043 0.000 1.105 174 M CB -0.230 32.343 32.600 -0.045 0.000 1.385 174 M HN 0.457 nan 8.290 nan 0.000 0.417 175 A N -0.260 122.504 122.820 -0.093 0.000 2.172 175 A HA -0.036 4.285 4.320 0.001 0.000 0.216 175 A C 1.355 178.998 177.584 0.099 0.000 1.154 175 A CA 0.593 52.571 52.037 -0.098 0.000 0.701 175 A CB -0.497 18.490 19.000 -0.022 0.000 0.789 175 A HN 0.422 nan 8.150 nan 0.000 0.465 176 S N -0.980 114.762 115.700 0.070 0.000 2.573 176 S HA 0.141 4.611 4.470 0.001 0.000 0.277 176 S C 1.499 175.873 174.600 -0.378 0.000 1.346 176 S CA 0.548 58.426 58.200 -0.536 0.000 1.034 176 S CB 0.803 63.715 63.200 -0.480 0.000 0.879 176 S HN 0.550 nan 8.310 nan 0.000 0.528 177 T N 1.640 115.907 114.554 -0.477 0.000 3.055 177 T HA -0.013 4.338 4.350 0.001 0.000 0.265 177 T C 0.451 175.120 174.700 -0.053 0.000 1.111 177 T CA 1.109 63.050 62.100 -0.265 0.000 1.118 177 T CB -0.786 67.935 68.868 -0.246 0.000 0.909 177 T HN 0.852 nan 8.240 nan 0.000 0.501 178 D N 0.972 121.302 120.400 -0.116 0.000 2.377 178 D HA 0.252 4.893 4.640 0.001 0.000 0.245 178 D C 0.327 176.638 176.300 0.019 0.000 1.196 178 D CA -0.384 53.596 54.000 -0.033 0.000 0.962 178 D CB 0.111 40.866 40.800 -0.075 0.000 1.127 178 D HN 0.097 nan 8.370 nan 0.000 0.471 179 T N -1.052 113.503 114.554 0.001 0.000 2.918 179 T HA 0.410 4.761 4.350 0.001 0.000 0.302 179 T C -2.308 172.388 174.700 -0.008 0.000 1.045 179 T CA -1.353 60.739 62.100 -0.012 0.000 1.114 179 T CB 0.258 69.101 68.868 -0.043 0.000 0.965 179 T HN 0.288 nan 8.240 nan 0.000 0.540 180 P HA 0.341 nan 4.420 nan 0.000 0.285 180 P C 0.461 177.757 177.300 -0.006 0.000 1.259 180 P CA -0.404 62.695 63.100 -0.001 0.000 0.794 180 P CB 0.785 32.488 31.700 0.004 0.000 0.940 181 M N 0.930 120.530 119.600 -0.001 0.000 2.510 181 M HA 0.384 4.865 4.480 0.001 0.000 0.256 181 M C 1.204 177.505 176.300 0.002 0.000 1.132 181 M CA 1.003 56.303 55.300 -0.000 0.000 1.105 181 M CB -1.445 31.158 32.600 0.004 0.000 1.375 181 M HN 0.482 nan 8.290 nan 0.000 0.477 182 A N 1.360 124.182 122.820 0.004 0.000 2.507 182 A HA 0.335 4.656 4.320 0.001 0.000 0.281 182 A C 1.283 178.867 177.584 -0.000 0.000 1.154 182 A CA -0.015 52.025 52.037 0.006 0.000 0.828 182 A CB -0.691 18.315 19.000 0.010 0.000 1.069 182 A HN 0.779 nan 8.150 nan 0.000 0.522 183 R N 2.425 122.925 120.500 -0.001 0.000 2.196 183 R HA -0.246 4.095 4.340 0.001 0.000 0.259 183 R C 1.529 177.823 176.300 -0.010 0.000 1.154 183 R CA 1.921 58.018 56.100 -0.005 0.000 0.976 183 R CB -0.779 29.520 30.300 -0.003 0.000 0.888 183 R HN 0.838 nan 8.270 nan 0.000 0.453 184 S N -0.204 115.490 115.700 -0.009 0.000 2.603 184 S HA 0.547 5.018 4.470 0.001 0.000 0.268 184 S C 0.769 175.359 174.600 -0.017 0.000 1.317 184 S CA -0.033 58.158 58.200 -0.015 0.000 1.012 184 S CB 0.626 63.815 63.200 -0.019 0.000 0.926 184 S HN 0.539 nan 8.310 nan 0.000 0.539 185 G N -0.196 108.591 108.800 -0.021 0.000 2.342 185 G HA2 0.368 4.329 3.960 0.001 0.000 0.220 185 G HA3 0.368 4.329 3.960 0.001 0.000 0.220 185 G C -0.648 174.239 174.900 -0.023 0.000 1.243 185 G CA -0.140 44.950 45.100 -0.017 0.000 1.083 185 G HN 1.706 nan 8.290 nan 0.000 0.500 186 L N -4.179 117.031 121.223 -0.022 0.000 2.311 186 L HA 0.923 5.264 4.340 0.001 0.000 0.245 186 L C 2.202 179.015 176.870 -0.095 0.000 1.181 186 L CA 0.653 55.466 54.840 -0.045 0.000 1.167 186 L CB -0.215 41.832 42.059 -0.021 0.000 1.646 186 L HN 1.648 nan 8.230 nan 0.000 0.491 187 Q N -0.596 119.098 119.800 -0.178 0.000 2.248 187 Q HA -0.074 4.267 4.340 0.001 0.000 0.208 187 Q C 0.018 175.703 176.000 -0.525 0.000 0.984 187 Q CA 2.013 57.559 55.803 -0.430 0.000 0.875 187 Q CB -0.859 27.489 28.738 -0.650 0.000 0.910 187 Q HN 0.672 nan 8.270 nan 0.000 0.433 188 Y N -2.014 118.279 120.300 -0.012 0.000 2.615 188 Y HA 0.403 4.954 4.550 0.001 0.000 0.341 188 Y C -0.245 175.634 175.900 -0.035 0.000 1.089 188 Y CA -1.568 56.511 58.100 -0.035 0.000 1.049 188 Y CB 1.690 40.123 38.460 -0.046 0.000 1.296 188 Y HN 0.093 nan 8.280 nan 0.000 0.470 189 N N 0.970 119.754 118.700 0.140 0.000 2.497 189 N HA 0.099 4.839 4.740 0.001 0.000 0.268 189 N C -0.939 174.586 175.510 0.026 0.000 1.171 189 N CA 0.129 53.205 53.050 0.044 0.000 0.948 189 N CB 1.082 39.563 38.487 -0.010 0.000 1.069 189 N HN 0.518 nan 8.380 nan 0.000 0.460 190 S N 2.556 118.286 115.700 0.050 0.000 2.533 190 S HA 0.168 4.639 4.470 0.001 0.000 0.282 190 S C 0.856 175.479 174.600 0.039 0.000 1.304 190 S CA -0.413 57.837 58.200 0.083 0.000 1.063 190 S CB 0.607 63.883 63.200 0.128 0.000 0.881 190 S HN 0.302 nan 8.310 nan 0.000 0.493 191 L N 2.244 123.485 121.223 0.031 0.000 2.469 191 L HA 0.563 4.903 4.340 0.001 0.000 0.253 191 L C 0.621 177.614 176.870 0.204 0.000 1.143 191 L CA -0.428 54.400 54.840 -0.020 0.000 0.804 191 L CB 0.631 42.588 42.059 -0.171 0.000 1.214 191 L HN 0.674 nan 8.230 nan 0.000 0.476 192 E N -0.769 119.662 120.200 0.385 0.000 2.433 192 E HA 0.149 4.500 4.350 0.001 0.000 0.273 192 E C 0.252 176.959 176.600 0.179 0.000 0.950 192 E CA -0.507 56.035 56.400 0.236 0.000 0.796 192 E CB 1.527 31.313 29.700 0.143 0.000 1.330 192 E HN 0.672 nan 8.360 nan 0.000 0.455 193 E N 1.063 121.374 120.200 0.184 0.000 2.132 193 E HA -0.320 4.031 4.350 0.001 0.000 0.218 193 E C 1.806 178.681 176.600 0.459 0.000 1.058 193 E CA 2.230 58.809 56.400 0.297 0.000 0.882 193 E CB -0.764 29.127 29.700 0.318 0.000 0.774 193 E HN 0.517 nan 8.360 nan 0.000 0.467 194 I N 1.544 122.321 120.570 0.346 0.000 2.194 194 I HA -0.264 3.906 4.170 0.001 0.000 0.246 194 I C 2.386 178.446 176.117 -0.094 0.000 1.093 194 I CA 2.015 63.339 61.300 0.039 0.000 1.355 194 I CB -1.239 36.441 38.000 -0.534 0.000 1.046 194 I HN 0.136 nan 8.210 nan 0.000 0.413 195 H N 0.443 119.468 119.070 -0.075 0.000 2.387 195 H HA -0.078 4.478 4.556 0.001 0.000 0.299 195 H C 2.321 177.561 175.328 -0.146 0.000 1.099 195 H CA 1.619 57.566 56.048 -0.168 0.000 1.315 195 H CB -0.294 29.355 29.762 -0.188 0.000 1.380 195 H HN 0.276 nan 8.280 nan 0.000 0.513 196 I N -0.113 120.445 120.570 -0.021 0.000 2.127 196 I HA -0.301 3.869 4.170 0.001 0.000 0.241 196 I C 2.122 178.214 176.117 -0.042 0.000 1.075 196 I CA 1.464 62.626 61.300 -0.229 0.000 1.334 196 I CB -0.453 37.153 38.000 -0.657 0.000 1.040 196 I HN 0.201 nan 8.210 nan 0.000 0.405 197 F N 1.554 121.631 119.950 0.211 0.000 2.154 197 F HA -0.219 4.309 4.527 0.001 0.000 0.301 197 F C 2.324 178.144 175.800 0.034 0.000 1.087 197 F CA 1.597 59.805 58.000 0.346 0.000 1.274 197 F CB -0.226 39.152 39.000 0.631 0.000 1.009 197 F HN -0.230 nan 8.300 nan 0.000 0.485 198 V N 0.361 120.200 119.914 -0.125 0.000 2.323 198 V HA -0.254 3.867 4.120 0.001 0.000 0.244 198 V C 2.446 178.420 176.094 -0.200 0.000 1.041 198 V CA 1.489 63.540 62.300 -0.415 0.000 1.025 198 V CB -0.749 30.708 31.823 -0.609 0.000 0.656 198 V HN 0.398 nan 8.190 nan 0.000 0.451 199 L N 1.283 122.420 121.223 -0.144 0.000 2.021 199 L HA -0.260 4.081 4.340 0.001 0.000 0.215 199 L C 2.713 179.530 176.870 -0.088 0.000 1.074 199 L CA 3.112 57.891 54.840 -0.102 0.000 0.760 199 L CB -1.117 40.848 42.059 -0.157 0.000 0.889 199 L HN 0.712 nan 8.230 nan 0.000 0.433 200 C N -0.360 118.854 119.300 -0.143 0.000 2.432 200 C HA -0.059 4.402 4.460 0.001 0.000 0.282 200 C C 2.337 177.271 174.990 -0.094 0.000 1.388 200 C CA 0.655 59.590 59.018 -0.139 0.000 1.777 200 C CB -1.306 26.340 27.740 -0.156 0.000 1.882 200 C HN 0.567 nan 8.230 nan 0.000 0.520 201 N N 1.045 119.700 118.700 -0.076 0.000 2.395 201 N HA 0.155 4.896 4.740 0.001 0.000 0.175 201 N C 1.682 177.395 175.510 0.339 0.000 1.029 201 N CA 1.148 54.277 53.050 0.132 0.000 0.897 201 N CB -0.143 38.371 38.487 0.045 0.000 0.991 201 N HN 0.624 nan 8.380 nan 0.000 0.441 202 I N 0.970 121.660 120.570 0.199 0.000 2.252 202 I HA -0.191 3.979 4.170 0.001 0.000 0.245 202 I C 1.987 178.256 176.117 0.253 0.000 1.102 202 I CA 0.843 62.303 61.300 0.266 0.000 1.385 202 I CB -0.150 37.983 38.000 0.221 0.000 1.064 202 I HN 0.024 nan 8.210 nan 0.000 0.414 203 L N -0.016 121.288 121.223 0.134 0.000 2.217 203 L HA -0.043 4.298 4.340 0.001 0.000 0.211 203 L C 0.933 177.698 176.870 -0.176 0.000 1.107 203 L CA 0.557 55.422 54.840 0.041 0.000 0.783 203 L CB -0.324 41.702 42.059 -0.054 0.000 0.919 203 L HN 0.244 nan 8.230 nan 0.000 0.442 204 R N -0.047 120.318 120.500 -0.224 0.000 3.532 204 R HA -0.167 4.174 4.340 0.001 0.000 0.284 204 R C 0.021 176.250 176.300 -0.119 0.000 1.140 204 R CA 0.408 56.257 56.100 -0.418 0.000 0.768 204 R CB -1.309 28.524 30.300 -0.778 0.000 1.252 204 R HN 0.337 nan 8.270 nan 0.000 0.454 205 R N 0.000 120.467 120.500 -0.055 0.000 2.548 205 R HA 0.367 4.708 4.340 0.001 0.000 0.280 205 R C -2.775 173.506 176.300 -0.032 0.000 1.061 205 R CA -2.020 54.097 56.100 0.029 0.000 0.915 205 R CB 1.661 32.004 30.300 0.072 0.000 1.210 205 R HN -0.250 nan 8.270 nan 0.000 0.442 206 P HA 0.002 nan 4.420 nan 0.000 0.267 206 P C -0.766 176.504 177.300 -0.051 0.000 1.195 206 P CA 0.361 63.454 63.100 -0.011 0.000 0.773 206 P CB 0.447 32.168 31.700 0.036 0.000 0.837 207 I N 2.933 123.481 120.570 -0.036 0.000 2.517 207 I HA 0.309 4.479 4.170 0.001 0.000 0.280 207 I C 0.291 176.407 176.117 -0.002 0.000 1.061 207 I CA -0.790 60.442 61.300 -0.113 0.000 1.091 207 I CB 1.046 38.901 38.000 -0.241 0.000 1.205 207 I HN 0.268 nan 8.210 nan 0.000 0.459 208 I N 5.803 126.378 120.570 0.008 0.000 2.499 208 I HA 0.664 4.835 4.170 0.001 0.000 0.296 208 I C -1.159 174.998 176.117 0.066 0.000 0.992 208 I CA -0.349 61.008 61.300 0.094 0.000 1.297 208 I CB 1.845 39.904 38.000 0.099 0.000 1.410 208 I HN 0.207 nan 8.210 nan 0.000 0.507 209 V N 7.223 127.216 119.914 0.132 0.000 2.531 209 V HA 0.422 4.543 4.120 0.001 0.000 0.301 209 V C -0.058 176.121 176.094 0.142 0.000 1.034 209 V CA -0.602 61.775 62.300 0.128 0.000 0.865 209 V CB 1.777 33.683 31.823 0.138 0.000 0.995 209 V HN 0.517 nan 8.190 nan 0.000 0.424 210 I N 4.727 125.374 120.570 0.128 0.000 2.307 210 I HA 0.571 4.742 4.170 0.001 0.000 0.289 210 I C 0.499 176.686 176.117 0.117 0.000 1.021 210 I CA 0.328 61.703 61.300 0.125 0.000 1.224 210 I CB 1.036 39.106 38.000 0.116 0.000 1.376 210 I HN 0.822 nan 8.210 nan 0.000 0.470 211 S N 5.097 120.867 115.700 0.115 0.000 2.911 211 S HA 0.683 5.154 4.470 0.001 0.000 0.319 211 S C -0.719 173.929 174.600 0.079 0.000 1.154 211 S CA -0.769 57.498 58.200 0.112 0.000 0.857 211 S CB 2.174 65.463 63.200 0.148 0.000 1.279 211 S HN 0.427 nan 8.310 nan 0.000 0.593 229 V N -1.414 118.499 119.914 -0.001 0.000 3.307 229 V HA 0.410 4.530 4.120 0.001 0.000 0.253 229 V C 1.483 177.645 176.094 0.114 0.000 1.149 229 V CA 0.433 62.744 62.300 0.018 0.000 1.112 229 V CB -0.174 31.521 31.823 -0.213 0.000 0.777 229 V HN 0.667 nan 8.190 nan 0.000 0.464 230 G N 0.456 109.314 108.800 0.098 0.000 2.178 230 G HA2 0.450 4.411 3.960 0.001 0.000 0.244 230 G HA3 0.450 4.411 3.960 0.001 0.000 0.244 230 G C 0.281 175.350 174.900 0.283 0.000 1.213 230 G CA 0.889 46.088 45.100 0.165 0.000 0.912 230 G HN 1.240 nan 8.290 nan 0.000 0.474 231 G N 0.878 109.862 108.800 0.307 0.000 2.360 231 G HA2 0.353 4.314 3.960 0.001 0.000 0.276 231 G HA3 0.353 4.314 3.960 0.001 0.000 0.276 231 G C -1.260 173.819 174.900 0.299 0.000 1.256 231 G CA -0.904 44.376 45.100 0.300 0.000 0.890 231 G HN 0.784 nan 8.290 nan 0.000 0.486 232 I N 0.932 121.641 120.570 0.232 0.000 2.389 232 I HA 0.453 4.624 4.170 0.001 0.000 0.288 232 I C -1.260 174.982 176.117 0.209 0.000 0.999 232 I CA -0.678 60.762 61.300 0.233 0.000 1.129 232 I CB 1.666 39.755 38.000 0.149 0.000 1.288 232 I HN 0.332 nan 8.210 nan 0.000 0.444 233 Y N 6.449 126.797 120.300 0.081 0.000 2.352 233 Y HA 0.616 5.167 4.550 0.001 0.000 0.339 233 Y C -0.419 175.495 175.900 0.023 0.000 0.992 233 Y CA -1.014 57.160 58.100 0.124 0.000 1.100 233 Y CB 1.431 39.936 38.460 0.075 0.000 1.192 233 Y HN 0.302 nan 8.280 nan 0.000 0.458 234 L N 5.061 126.370 121.223 0.143 0.000 2.333 234 L HA 0.608 4.948 4.340 0.001 0.000 0.269 234 L C -2.316 174.349 176.870 -0.342 0.000 1.010 234 L CA -2.297 52.470 54.840 -0.123 0.000 0.818 234 L CB 1.339 43.304 42.059 -0.156 0.000 1.306 234 L HN 0.358 nan 8.230 nan 0.000 0.430 235 P HA 0.173 nan 4.420 nan 0.000 0.226 235 P C 0.846 178.029 177.300 -0.195 0.000 1.783 235 P CA 0.024 62.979 63.100 -0.242 0.000 0.980 235 P CB -0.044 31.608 31.700 -0.081 0.000 1.967 236 L N 0.127 121.257 121.223 -0.156 0.000 2.127 236 L HA -0.167 4.174 4.340 0.001 0.000 0.211 236 L C 1.870 178.929 176.870 0.314 0.000 1.089 236 L CA 1.332 56.267 54.840 0.159 0.000 0.757 236 L CB -0.998 41.322 42.059 0.436 0.000 0.899 236 L HN 0.429 nan 8.230 nan 0.000 0.434 237 H N -2.431 116.630 119.070 -0.015 0.000 2.689 237 H HA -0.011 4.546 4.556 0.001 0.000 0.290 237 H C -0.769 174.304 175.328 -0.424 0.000 1.089 237 H CA -0.258 55.651 56.048 -0.232 0.000 1.194 237 H CB -0.301 29.230 29.762 -0.386 0.000 1.289 237 H HN 0.274 nan 8.280 nan 0.000 0.616 238 W N 0.417 121.808 121.300 0.151 0.000 3.274 238 W HA 0.247 4.908 4.660 0.001 0.000 0.327 238 W C -2.610 174.049 176.519 0.233 0.000 1.172 238 W CA -2.589 54.832 57.345 0.127 0.000 1.217 238 W CB 1.076 30.586 29.460 0.082 0.000 1.376 238 W HN -0.116 nan 8.180 nan 0.000 0.507 239 P HA 0.075 nan 4.420 nan 0.000 0.267 239 P C 0.576 178.067 177.300 0.317 0.000 1.209 239 P CA 0.413 63.685 63.100 0.286 0.000 0.763 239 P CB 0.864 32.672 31.700 0.179 0.000 0.816 240 A N 4.247 127.182 122.820 0.191 0.000 1.997 240 A HA -0.303 4.018 4.320 0.001 0.000 0.221 240 A C 1.740 179.364 177.584 0.066 0.000 1.172 240 A CA 1.736 53.832 52.037 0.098 0.000 0.645 240 A CB -1.150 17.551 19.000 -0.498 0.000 0.813 240 A HN 0.665 nan 8.150 nan 0.000 0.454 241 Q N -0.137 119.684 119.800 0.034 0.000 2.576 241 Q HA -0.135 4.206 4.340 0.001 0.000 0.218 241 Q C 0.420 176.456 176.000 0.061 0.000 0.983 241 Q CA 1.251 57.071 55.803 0.028 0.000 0.920 241 Q CB -0.300 28.454 28.738 0.026 0.000 0.973 241 Q HN 1.004 nan 8.270 nan 0.000 0.528 242 E N -0.798 119.463 120.200 0.101 0.000 4.170 242 E HA 0.294 4.645 4.350 0.001 0.000 0.199 242 E C -0.925 175.693 176.600 0.031 0.000 1.080 242 E CA -0.546 55.903 56.400 0.082 0.000 1.446 242 E CB -0.055 29.704 29.700 0.099 0.000 1.170 242 E HN 0.258 nan 8.360 nan 0.000 0.429 243 C N -1.693 117.651 119.300 0.073 0.000 3.236 243 C HA 0.563 5.024 4.460 0.001 0.000 0.312 243 C C -0.238 174.846 174.990 0.156 0.000 1.374 243 C CA -1.300 57.756 59.018 0.063 0.000 1.455 243 C CB 0.060 27.773 27.740 -0.045 0.000 1.834 243 C HN 0.486 nan 8.230 nan 0.000 0.460 244 Y N 0.819 121.181 120.300 0.103 0.000 2.526 244 Y HA 0.247 4.798 4.550 0.001 0.000 0.330 244 Y C 1.532 177.464 175.900 0.054 0.000 1.156 244 Y CA 0.575 58.729 58.100 0.090 0.000 1.419 244 Y CB 0.581 39.103 38.460 0.104 0.000 1.250 244 Y HN 0.657 nan 8.280 nan 0.000 0.540 245 R N 4.172 124.471 120.500 -0.335 0.000 2.466 245 R HA 0.117 4.458 4.340 0.001 0.000 0.279 245 R C -1.390 174.670 176.300 -0.399 0.000 0.976 245 R CA -0.113 55.809 56.100 -0.296 0.000 1.081 245 R CB 0.253 30.341 30.300 -0.353 0.000 1.215 245 R HN 0.501 nan 8.270 nan 0.000 0.546 246 Y N 0.662 120.894 120.300 -0.115 0.000 2.352 246 Y HA 0.337 4.888 4.550 0.001 0.000 0.339 246 Y C -2.037 173.936 175.900 0.122 0.000 0.992 246 Y CA -3.257 54.866 58.100 0.039 0.000 1.100 246 Y CB 0.999 39.524 38.460 0.109 0.000 1.192 246 Y HN -0.065 nan 8.280 nan 0.000 0.458 247 P HA 0.136 nan 4.420 nan 0.000 0.272 247 P C -0.613 176.620 177.300 -0.113 0.000 1.254 247 P CA -0.033 63.092 63.100 0.040 0.000 0.795 247 P CB 0.902 32.617 31.700 0.026 0.000 1.022 248 I N 0.088 120.452 120.570 -0.342 0.000 2.378 248 I HA 0.247 4.417 4.170 0.001 0.000 0.291 248 I C -0.533 175.179 176.117 -0.675 0.000 0.992 248 I CA -0.896 59.862 61.300 -0.903 0.000 1.154 248 I CB 1.659 39.250 38.000 -0.683 0.000 1.315 248 I HN -0.084 nan 8.210 nan 0.000 0.448 249 V N 7.476 126.926 119.914 -0.773 0.000 2.398 249 V HA 0.494 4.615 4.120 0.001 0.000 0.286 249 V C 0.042 176.111 176.094 -0.040 0.000 1.026 249 V CA -0.466 61.730 62.300 -0.173 0.000 0.868 249 V CB 1.633 33.496 31.823 0.067 0.000 0.982 249 V HN 0.486 nan 8.190 nan 0.000 0.443 250 L N 3.448 124.676 121.223 0.007 0.000 2.341 250 L HA 0.860 5.201 4.340 0.001 0.000 0.267 250 L C 0.449 177.395 176.870 0.127 0.000 1.009 250 L CA -0.628 54.268 54.840 0.092 0.000 0.819 250 L CB 2.310 44.444 42.059 0.126 0.000 1.323 250 L HN 0.737 nan 8.230 nan 0.000 0.425 251 G N 0.099 108.971 108.800 0.121 0.000 2.416 251 G HA2 0.538 4.499 3.960 0.001 0.000 0.329 251 G HA3 0.538 4.499 3.960 0.001 0.000 0.329 251 G C -2.202 172.714 174.900 0.028 0.000 1.173 251 G CA -0.241 44.903 45.100 0.074 0.000 0.929 251 G HN 0.465 nan 8.290 nan 0.000 0.475 252 Y N 1.194 121.383 120.300 -0.185 0.000 2.373 252 Y HA 0.555 5.106 4.550 0.001 0.000 0.336 252 Y C -1.257 174.490 175.900 -0.254 0.000 0.979 252 Y CA -0.794 57.067 58.100 -0.400 0.000 1.080 252 Y CB 2.565 40.688 38.460 -0.563 0.000 1.190 252 Y HN 0.644 nan 8.280 nan 0.000 0.446 253 D N 2.327 122.260 120.400 -0.778 0.000 2.803 253 D HA 0.288 4.929 4.640 0.001 0.000 0.218 253 D C -0.887 175.067 176.300 -0.576 0.000 1.245 253 D CA 0.225 53.907 54.000 -0.530 0.000 0.821 253 D CB 1.601 42.267 40.800 -0.223 0.000 1.626 253 D HN 0.636 nan 8.370 nan 0.000 0.487 254 S N 3.677 119.095 115.700 -0.471 0.000 3.477 254 S HA -0.318 4.153 4.470 0.001 0.000 0.371 254 S C 0.347 174.814 174.600 -0.222 0.000 0.965 254 S CA 1.066 59.099 58.200 -0.277 0.000 1.239 254 S CB -2.185 60.981 63.200 -0.056 0.000 0.918 254 S HN 0.853 nan 8.310 nan 0.000 0.498 255 H N -2.590 116.181 119.070 -0.499 0.000 2.820 255 H HA -0.213 4.344 4.556 0.001 0.000 0.295 255 H C 0.126 175.347 175.328 -0.179 0.000 1.187 255 H CA 1.629 57.524 56.048 -0.254 0.000 1.144 255 H CB -1.980 27.794 29.762 0.020 0.000 1.354 255 H HN 1.051 nan 8.280 nan 0.000 0.395 256 H N -0.892 117.847 119.070 -0.552 0.000 2.679 256 H HA 0.525 5.081 4.556 0.001 0.000 0.360 256 H C -1.229 173.928 175.328 -0.286 0.000 1.105 256 H CA -0.801 55.112 56.048 -0.224 0.000 1.196 256 H CB 0.783 30.468 29.762 -0.128 0.000 1.636 256 H HN 0.031 nan 8.280 nan 0.000 0.531 257 F N 3.743 123.439 119.950 -0.422 0.000 2.422 257 F HA 0.613 5.140 4.527 0.001 0.000 0.333 257 F C -0.450 175.086 175.800 -0.439 0.000 1.095 257 F CA -0.496 57.353 58.000 -0.252 0.000 1.038 257 F CB 1.704 40.683 39.000 -0.035 0.000 1.156 257 F HN 0.309 nan 8.300 nan 0.000 0.483 258 V N 3.470 123.383 119.914 -0.003 0.000 2.971 258 V HA 0.440 4.560 4.120 0.001 0.000 0.309 258 V C -2.514 173.615 176.094 0.058 0.000 1.130 258 V CA -2.160 60.119 62.300 -0.035 0.000 0.964 258 V CB 2.824 34.597 31.823 -0.083 0.000 1.029 258 V HN 0.453 nan 8.190 nan 0.000 0.427 259 P HA 0.363 nan 4.420 nan 0.000 0.282 259 P C -0.851 176.499 177.300 0.082 0.000 1.262 259 P CA -0.088 63.084 63.100 0.120 0.000 0.773 259 P CB 0.400 32.145 31.700 0.075 0.000 0.879 260 L N 4.296 125.605 121.223 0.145 0.000 2.315 260 L HA 0.271 4.611 4.340 0.001 0.000 0.278 260 L C 0.103 177.013 176.870 0.068 0.000 1.088 260 L CA -0.752 54.135 54.840 0.078 0.000 0.899 260 L CB 0.308 42.417 42.059 0.084 0.000 1.277 260 L HN 0.107 nan 8.230 nan 0.000 0.431 261 V N 0.349 120.207 119.914 -0.093 0.000 2.716 261 V HA 0.381 4.502 4.120 0.001 0.000 0.304 261 V C 0.637 176.619 176.094 -0.187 0.000 1.053 261 V CA -0.705 61.446 62.300 -0.248 0.000 0.984 261 V CB 1.573 33.173 31.823 -0.373 0.000 1.021 261 V HN 0.677 nan 8.190 nan 0.000 0.467 262 T N 3.173 117.606 114.554 -0.202 0.000 2.845 262 T HA 0.525 4.876 4.350 0.001 0.000 0.288 262 T C -0.478 174.120 174.700 -0.171 0.000 0.980 262 T CA -0.403 61.612 62.100 -0.143 0.000 1.071 262 T CB 0.473 69.283 68.868 -0.097 0.000 0.941 262 T HN 0.516 nan 8.240 nan 0.000 0.487 263 L N 4.140 125.273 121.223 -0.149 0.000 2.380 263 L HA 0.381 4.721 4.340 0.001 0.000 0.273 263 L C 1.297 178.087 176.870 -0.133 0.000 1.138 263 L CA -0.509 54.234 54.840 -0.161 0.000 0.832 263 L CB 0.768 42.745 42.059 -0.136 0.000 1.124 263 L HN 0.694 nan 8.230 nan 0.000 0.454 264 K N 2.081 122.397 120.400 -0.140 0.000 2.743 264 K HA -0.058 4.262 4.320 0.001 0.000 0.219 264 K C -0.107 176.442 176.600 -0.085 0.000 1.003 264 K CA -0.065 56.155 56.287 -0.112 0.000 1.156 264 K CB -0.917 31.511 32.500 -0.120 0.000 0.932 264 K HN 0.468 nan 8.250 nan 0.000 0.490 265 D N -0.361 119.991 120.400 -0.079 0.000 2.908 265 D HA -0.153 4.488 4.640 0.001 0.000 0.215 265 D C 0.620 176.894 176.300 -0.045 0.000 1.095 265 D CA 0.900 54.866 54.000 -0.057 0.000 0.812 265 D CB 0.782 41.549 40.800 -0.054 0.000 1.180 265 D HN 0.330 nan 8.370 nan 0.000 0.512 266 S N 2.046 117.727 115.700 -0.031 0.000 2.507 266 S HA 0.268 4.739 4.470 0.001 0.000 0.235 266 S C 1.161 175.750 174.600 -0.019 0.000 0.988 266 S CA 0.423 58.610 58.200 -0.022 0.000 0.944 266 S CB -0.246 62.949 63.200 -0.009 0.000 0.762 266 S HN 0.978 nan 8.310 nan 0.000 0.526 267 G N 1.342 110.129 108.800 -0.021 0.000 2.325 267 G HA2 0.218 4.179 3.960 0.001 0.000 0.285 267 G HA3 0.218 4.179 3.960 0.001 0.000 0.285 267 G C -2.964 171.927 174.900 -0.016 0.000 1.303 267 G CA -0.273 44.816 45.100 -0.018 0.000 0.970 267 G HN 0.088 nan 8.290 nan 0.000 0.490 268 P HA 0.270 nan 4.420 nan 0.000 0.264 268 P C 0.432 177.723 177.300 -0.015 0.000 1.259 268 P CA 0.079 63.172 63.100 -0.011 0.000 0.841 268 P CB 0.303 32.000 31.700 -0.006 0.000 1.232 269 E N 0.542 120.731 120.200 -0.019 0.000 2.537 269 E HA -0.044 4.307 4.350 0.001 0.000 0.269 269 E C 0.515 177.099 176.600 -0.027 0.000 1.038 269 E CA 0.621 57.006 56.400 -0.026 0.000 0.977 269 E CB -0.018 29.661 29.700 -0.034 0.000 0.973 269 E HN 0.222 nan 8.360 nan 0.000 0.456 270 I N 2.175 122.728 120.570 -0.029 0.000 2.581 270 I HA 0.147 4.318 4.170 0.001 0.000 0.288 270 I C 0.572 176.673 176.117 -0.027 0.000 1.047 270 I CA -0.465 60.821 61.300 -0.023 0.000 1.374 270 I CB 0.604 38.592 38.000 -0.020 0.000 1.423 270 I HN 0.392 nan 8.210 nan 0.000 0.549 271 R N 4.462 124.953 120.500 -0.014 0.000 2.205 271 R HA 0.808 5.149 4.340 0.001 0.000 0.342 271 R C -0.830 175.478 176.300 0.013 0.000 1.058 271 R CA -0.478 55.615 56.100 -0.011 0.000 0.904 271 R CB 0.727 31.019 30.300 -0.014 0.000 1.089 271 R HN 0.767 nan 8.270 nan 0.000 0.471 272 A N 2.426 125.246 122.820 0.001 0.000 2.583 272 A HA 0.454 4.775 4.320 0.001 0.000 0.292 272 A C -1.183 176.394 177.584 -0.011 0.000 1.045 272 A CA -0.891 51.154 52.037 0.013 0.000 0.672 272 A CB 1.480 20.481 19.000 0.002 0.000 1.283 272 A HN 0.456 nan 8.150 nan 0.000 0.419 273 V N -0.530 119.392 119.914 0.013 0.000 2.459 273 V HA 0.651 4.771 4.120 0.001 0.000 0.295 273 V C -2.761 173.343 176.094 0.017 0.000 1.029 273 V CA -2.430 59.871 62.300 0.002 0.000 0.874 273 V CB 1.193 33.042 31.823 0.043 0.000 0.985 273 V HN 0.659 nan 8.190 nan 0.000 0.438 274 P HA 0.240 nan 4.420 nan 0.000 0.268 274 P C 0.325 177.726 177.300 0.168 0.000 1.204 274 P CA 0.086 63.243 63.100 0.094 0.000 0.768 274 P CB 0.535 32.316 31.700 0.135 0.000 0.842 275 L N 2.879 124.197 121.223 0.158 0.000 2.653 275 L HA 0.154 4.494 4.340 0.001 0.000 0.232 275 L C 0.818 177.798 176.870 0.182 0.000 1.169 275 L CA -0.093 54.836 54.840 0.148 0.000 0.951 275 L CB -0.231 41.890 42.059 0.103 0.000 1.181 275 L HN 0.258 nan 8.230 nan 0.000 0.460 276 V N -4.951 115.127 119.914 0.272 0.000 3.156 276 V HA 0.653 4.774 4.120 0.001 0.000 0.310 276 V C -1.003 175.298 176.094 0.346 0.000 1.234 276 V CA -0.900 61.574 62.300 0.289 0.000 1.065 276 V CB 2.478 34.508 31.823 0.345 0.000 1.088 276 V HN -0.017 nan 8.190 nan 0.000 0.451 277 N N -0.049 118.757 118.700 0.177 0.000 2.577 277 N HA 0.788 5.529 4.740 0.001 0.000 0.285 277 N C -0.665 174.603 175.510 -0.402 0.000 1.309 277 N CA -0.128 52.881 53.050 -0.068 0.000 0.798 277 N CB 2.180 40.630 38.487 -0.060 0.000 1.463 277 N HN 1.136 nan 8.380 nan 0.000 0.518 278 R N -0.531 119.501 120.500 -0.779 0.000 2.247 278 R HA 0.558 4.898 4.340 0.001 0.000 0.329 278 R C -0.336 175.639 176.300 -0.541 0.000 1.014 278 R CA -0.304 55.268 56.100 -0.879 0.000 0.907 278 R CB -1.162 28.487 30.300 -1.085 0.000 1.146 278 R HN 0.765 nan 8.270 nan 0.000 0.499 279 D N 1.012 121.150 120.400 -0.438 0.000 2.483 279 D HA 0.524 5.164 4.640 0.001 0.000 0.281 279 D C 0.912 177.067 176.300 -0.242 0.000 1.174 279 D CA 0.250 54.086 54.000 -0.273 0.000 0.938 279 D CB 0.323 41.011 40.800 -0.186 0.000 1.002 279 D HN 1.718 nan 8.370 nan 0.000 0.501 280 R N -0.495 119.864 120.500 -0.236 0.000 3.656 280 R HA 0.138 4.478 4.340 0.001 0.000 0.297 280 R C 1.826 178.009 176.300 -0.194 0.000 1.166 280 R CA 1.873 57.864 56.100 -0.181 0.000 0.799 280 R CB -2.819 27.406 30.300 -0.125 0.000 1.285 280 R HN 2.517 nan 8.270 nan 0.000 0.477 281 G N -5.415 103.215 108.800 -0.282 0.000 2.231 281 G HA2 0.371 4.332 3.960 0.001 0.000 0.206 281 G HA3 0.371 4.332 3.960 0.001 0.000 0.206 281 G C 0.458 175.180 174.900 -0.297 0.000 0.996 281 G CA 1.308 46.250 45.100 -0.263 0.000 0.645 281 G HN 2.253 nan 8.290 nan 0.000 0.498 282 R N -0.491 119.823 120.500 -0.309 0.000 2.797 282 R HA 0.888 5.229 4.340 0.001 0.000 0.251 282 R C -0.584 175.479 176.300 -0.394 0.000 1.107 282 R CA -0.269 55.699 56.100 -0.220 0.000 1.084 282 R CB 0.320 30.562 30.300 -0.096 0.000 1.205 282 R HN 0.519 nan 8.270 nan 0.000 0.515 283 F N 0.781 120.672 119.950 -0.098 0.000 2.366 283 F HA 0.397 4.925 4.527 0.001 0.000 0.357 283 F C 1.030 176.814 175.800 -0.027 0.000 1.107 283 F CA -0.471 57.490 58.000 -0.065 0.000 1.208 283 F CB 1.297 40.307 39.000 0.016 0.000 1.464 283 F HN 0.857 nan 8.300 nan 0.000 0.501 284 E N 2.269 122.492 120.200 0.038 0.000 2.383 284 E HA 0.090 4.440 4.350 0.001 0.000 0.257 284 E C 0.068 176.717 176.600 0.081 0.000 1.079 284 E CA -0.456 55.967 56.400 0.038 0.000 0.934 284 E CB -0.451 29.239 29.700 -0.018 0.000 0.978 284 E HN 0.549 nan 8.360 nan 0.000 0.462 285 D N 1.701 122.160 120.400 0.098 0.000 2.360 285 D HA 0.187 4.828 4.640 0.001 0.000 0.242 285 D C 0.374 176.718 176.300 0.073 0.000 1.184 285 D CA -0.607 53.457 54.000 0.106 0.000 0.930 285 D CB 0.758 41.617 40.800 0.097 0.000 1.161 285 D HN 0.425 nan 8.370 nan 0.000 0.447 286 L N -0.561 120.715 121.223 0.087 0.000 2.439 286 L HA 0.236 4.577 4.340 0.001 0.000 0.269 286 L C 1.288 178.176 176.870 0.029 0.000 1.179 286 L CA -0.624 54.262 54.840 0.076 0.000 0.828 286 L CB -0.087 42.039 42.059 0.111 0.000 1.106 286 L HN 0.578 nan 8.230 nan 0.000 0.467 287 K N 3.560 123.958 120.400 -0.003 0.000 2.165 287 K HA 0.382 4.703 4.320 0.001 0.000 0.270 287 K C -0.270 176.252 176.600 -0.130 0.000 1.091 287 K CA -0.327 55.890 56.287 -0.117 0.000 1.019 287 K CB -1.156 31.220 32.500 -0.208 0.000 1.101 287 K HN 0.447 nan 8.250 nan 0.000 0.397 288 V N 1.777 121.635 119.914 -0.092 0.000 2.521 288 V HA 0.230 4.350 4.120 0.001 0.000 0.286 288 V C 0.170 176.138 176.094 -0.210 0.000 1.034 288 V CA -0.965 61.297 62.300 -0.063 0.000 1.045 288 V CB -0.399 31.436 31.823 0.020 0.000 0.974 288 V HN 0.795 nan 8.190 nan 0.000 0.480 289 H N 3.290 122.122 119.070 -0.397 0.000 2.508 289 H HA 0.523 5.080 4.556 0.001 0.000 0.358 289 H C 0.290 175.360 175.328 -0.430 0.000 1.212 289 H CA -0.773 54.889 56.048 -0.643 0.000 1.356 289 H CB 0.399 29.411 29.762 -1.250 0.000 1.525 289 H HN 0.653 nan 8.280 nan 0.000 0.578 290 F N -1.036 118.796 119.950 -0.195 0.000 3.097 290 F HA -0.275 4.253 4.527 0.001 0.000 0.278 290 F C -0.097 175.550 175.800 -0.256 0.000 0.917 290 F CA -0.263 57.518 58.000 -0.364 0.000 0.962 290 F CB -1.491 36.985 39.000 -0.874 0.000 0.964 290 F HN 0.273 nan 8.300 nan 0.000 0.668 291 L N 0.132 121.346 121.223 -0.016 0.000 2.439 291 L HA 0.167 4.508 4.340 0.001 0.000 0.269 291 L C 1.211 178.085 176.870 0.007 0.000 1.179 291 L CA 0.282 55.142 54.840 0.034 0.000 0.828 291 L CB 1.049 43.118 42.059 0.017 0.000 1.106 291 L HN 0.102 nan 8.230 nan 0.000 0.467 292 T N 0.987 115.571 114.554 0.049 0.000 2.860 292 T HA 0.085 4.436 4.350 0.001 0.000 0.299 292 T C 1.218 175.929 174.700 0.018 0.000 1.045 292 T CA 0.390 62.512 62.100 0.036 0.000 1.071 292 T CB 1.119 70.055 68.868 0.114 0.000 0.985 292 T HN 0.807 nan 8.240 nan 0.000 0.537 293 D N 3.042 123.446 120.400 0.006 0.000 2.149 293 D HA -0.078 4.563 4.640 0.001 0.000 0.198 293 D C -0.411 175.898 176.300 0.015 0.000 0.990 293 D CA 1.418 55.418 54.000 -0.000 0.000 0.839 293 D CB -1.866 38.933 40.800 -0.002 0.000 0.948 293 D HN 0.582 nan 8.370 nan 0.000 0.460 294 P HA -0.007 nan 4.420 nan 0.000 0.216 294 P C 1.214 178.535 177.300 0.036 0.000 1.153 294 P CA 1.141 64.260 63.100 0.031 0.000 0.844 294 P CB -0.010 31.713 31.700 0.038 0.000 0.787 295 E N -0.289 119.942 120.200 0.050 0.000 2.051 295 E HA -0.208 4.143 4.350 0.001 0.000 0.192 295 E C 2.258 178.887 176.600 0.047 0.000 0.991 295 E CA 1.530 57.969 56.400 0.064 0.000 0.799 295 E CB -0.969 28.789 29.700 0.097 0.000 0.748 295 E HN 0.302 nan 8.360 nan 0.000 0.449 296 N N 0.756 119.473 118.700 0.027 0.000 2.519 296 N HA -0.155 4.586 4.740 0.001 0.000 0.186 296 N C 1.692 177.208 175.510 0.010 0.000 1.062 296 N CA 1.540 54.596 53.050 0.009 0.000 0.910 296 N CB -0.951 37.526 38.487 -0.017 0.000 0.958 296 N HN 0.440 nan 8.380 nan 0.000 0.445 297 E N -0.330 119.879 120.200 0.015 0.000 2.474 297 E HA 0.326 4.677 4.350 0.001 0.000 0.194 297 E C 1.292 177.902 176.600 0.016 0.000 1.041 297 E CA 0.656 57.063 56.400 0.012 0.000 0.874 297 E CB -0.584 29.122 29.700 0.009 0.000 0.914 297 E HN 1.008 nan 8.360 nan 0.000 0.498 298 M N -1.418 118.197 119.600 0.025 0.000 3.002 298 M HA 0.357 4.838 4.480 0.001 0.000 0.398 298 M C 1.052 177.374 176.300 0.038 0.000 1.366 298 M CA -0.316 55.000 55.300 0.027 0.000 0.824 298 M CB 0.803 33.418 32.600 0.026 0.000 1.414 298 M HN 0.048 nan 8.290 nan 0.000 0.501 299 K N 0.592 121.016 120.400 0.040 0.000 2.002 299 K HA -0.089 4.232 4.320 0.001 0.000 0.209 299 K C 1.584 178.214 176.600 0.051 0.000 1.048 299 K CA 1.769 58.088 56.287 0.054 0.000 0.930 299 K CB -0.556 31.972 32.500 0.046 0.000 0.714 299 K HN 0.531 nan 8.250 nan 0.000 0.438 300 E N 1.287 121.508 120.200 0.035 0.000 2.169 300 E HA -0.292 4.059 4.350 0.001 0.000 0.202 300 E C 2.383 178.997 176.600 0.023 0.000 1.016 300 E CA 2.418 58.836 56.400 0.029 0.000 0.817 300 E CB -0.077 29.634 29.700 0.018 0.000 0.736 300 E HN 0.478 nan 8.360 nan 0.000 0.462 301 K N 0.647 121.058 120.400 0.019 0.000 2.103 301 K HA -0.064 4.257 4.320 0.001 0.000 0.204 301 K C 2.072 178.674 176.600 0.004 0.000 1.052 301 K CA 1.096 57.386 56.287 0.005 0.000 0.945 301 K CB -0.702 31.798 32.500 0.000 0.000 0.722 301 K HN 0.116 nan 8.250 nan 0.000 0.443 302 L N 0.031 121.279 121.223 0.041 0.000 1.988 302 L HA -0.093 4.248 4.340 0.001 0.000 0.207 302 L C 2.767 179.701 176.870 0.107 0.000 1.071 302 L CA 1.221 56.110 54.840 0.081 0.000 0.744 302 L CB -0.519 41.649 42.059 0.182 0.000 0.893 302 L HN 0.287 nan 8.230 nan 0.000 0.433 303 L N -0.173 121.122 121.223 0.120 0.000 2.089 303 L HA -0.289 4.052 4.340 0.001 0.000 0.213 303 L C 2.565 179.469 176.870 0.056 0.000 1.079 303 L CA 1.275 56.180 54.840 0.108 0.000 0.758 303 L CB -0.486 41.623 42.059 0.082 0.000 0.891 303 L HN 0.203 nan 8.230 nan 0.000 0.433 304 K N 0.107 120.519 120.400 0.020 0.000 2.209 304 K HA -0.185 4.135 4.320 0.001 0.000 0.204 304 K C 1.842 178.418 176.600 -0.040 0.000 1.048 304 K CA 1.494 57.773 56.287 -0.012 0.000 0.940 304 K CB 0.081 32.569 32.500 -0.020 0.000 0.729 304 K HN 0.631 nan 8.250 nan 0.000 0.451 305 E N -2.645 117.518 120.200 -0.062 0.000 2.453 305 E HA -0.013 4.338 4.350 0.001 0.000 0.211 305 E C 1.422 177.929 176.600 -0.155 0.000 0.897 305 E CA -0.027 56.293 56.400 -0.133 0.000 1.063 305 E CB -0.282 29.303 29.700 -0.191 0.000 1.080 305 E HN 0.289 nan 8.360 nan 0.000 0.512 306 Y N 1.171 121.472 120.300 0.002 0.000 2.337 306 Y HA 0.159 4.709 4.550 0.001 0.000 0.293 306 Y C 1.492 177.374 175.900 -0.031 0.000 1.123 306 Y CA 0.091 58.195 58.100 0.006 0.000 1.201 306 Y CB 0.491 38.981 38.460 0.050 0.000 1.011 306 Y HN -0.007 nan 8.280 nan 0.000 0.545 307 L N -0.934 120.356 121.223 0.111 0.000 2.874 307 L HA 0.359 4.699 4.340 0.001 0.000 0.229 307 L C -0.435 176.384 176.870 -0.084 0.000 1.200 307 L CA -0.883 53.962 54.840 0.009 0.000 0.976 307 L CB 0.841 42.922 42.059 0.038 0.000 1.887 307 L HN -0.045 nan 8.230 nan 0.000 0.543 308 M N 0.651 120.188 119.600 -0.106 0.000 1.988 308 M HA 0.340 4.821 4.480 0.001 0.000 0.243 308 M C -1.671 174.588 176.300 -0.068 0.000 0.897 308 M CA -0.323 54.893 55.300 -0.140 0.000 0.935 308 M CB 1.169 33.599 32.600 -0.283 0.000 1.956 308 M HN 0.056 nan 8.290 nan 0.000 0.389 309 V N 4.919 124.807 119.914 -0.044 0.000 2.567 309 V HA 0.591 4.711 4.120 0.001 0.000 0.289 309 V C 0.035 176.116 176.094 -0.022 0.000 1.049 309 V CA -0.548 61.740 62.300 -0.020 0.000 0.969 309 V CB 1.377 33.194 31.823 -0.010 0.000 0.995 309 V HN 0.765 nan 8.190 nan 0.000 0.471 310 I N 0.088 120.649 120.570 -0.015 0.000 2.769 310 I HA 0.670 4.841 4.170 0.001 0.000 0.298 310 I C -0.569 175.533 176.117 -0.024 0.000 1.128 310 I CA -0.869 60.420 61.300 -0.019 0.000 1.031 310 I CB 2.397 40.389 38.000 -0.013 0.000 1.235 310 I HN 0.466 nan 8.210 nan 0.000 0.423 311 E N 4.843 125.022 120.200 -0.034 0.000 2.200 311 E HA 0.554 4.905 4.350 0.001 0.000 0.283 311 E C -1.049 175.520 176.600 -0.051 0.000 1.015 311 E CA -0.488 55.880 56.400 -0.052 0.000 0.819 311 E CB 2.196 31.858 29.700 -0.063 0.000 1.081 311 E HN 0.461 nan 8.360 nan 0.000 0.397 312 I N 5.307 125.841 120.570 -0.059 0.000 2.436 312 I HA 0.275 4.446 4.170 0.001 0.000 0.289 312 I C -2.382 173.701 176.117 -0.057 0.000 1.010 312 I CA -2.670 58.602 61.300 -0.045 0.000 1.098 312 I CB 2.105 40.086 38.000 -0.031 0.000 1.266 312 I HN 0.217 nan 8.210 nan 0.000 0.434 313 P HA 0.230 nan 4.420 nan 0.000 0.276 313 P C -1.133 176.183 177.300 0.026 0.000 1.235 313 P CA -0.175 62.913 63.100 -0.021 0.000 0.772 313 P CB 0.948 32.643 31.700 -0.009 0.000 0.871 314 V N 1.450 121.404 119.914 0.066 0.000 2.777 314 V HA 0.540 4.661 4.120 0.001 0.000 0.306 314 V C 0.620 176.834 176.094 0.200 0.000 1.112 314 V CA -0.734 61.659 62.300 0.156 0.000 0.917 314 V CB 0.960 32.925 31.823 0.236 0.000 1.018 314 V HN 0.599 nan 8.190 nan 0.000 0.426 320 G N -1.505 107.324 108.800 0.049 0.000 3.382 320 G HA2 0.200 4.161 3.960 0.001 0.000 0.214 320 G HA3 0.200 4.161 3.960 0.001 0.000 0.214 320 G C 0.619 175.545 174.900 0.044 0.000 1.025 320 G CA 1.125 46.247 45.100 0.035 0.000 0.869 320 G HN 1.211 nan 8.290 nan 0.000 0.458 321 T N -0.257 114.331 114.554 0.057 0.000 2.619 321 T HA 0.635 4.986 4.350 0.001 0.000 0.244 321 T C 1.082 175.833 174.700 0.085 0.000 0.893 321 T CA 1.432 63.569 62.100 0.062 0.000 1.093 321 T CB 0.884 69.786 68.868 0.056 0.000 1.567 321 T HN 0.901 nan 8.240 nan 0.000 0.549 322 T N -0.855 113.751 114.554 0.086 0.000 2.771 322 T HA 0.454 4.804 4.350 0.001 0.000 0.290 322 T C -0.460 174.344 174.700 0.174 0.000 1.005 322 T CA -0.149 62.014 62.100 0.104 0.000 0.944 322 T CB 0.426 69.332 68.868 0.062 0.000 1.147 322 T HN 0.710 nan 8.240 nan 0.000 0.534 323 H N -0.789 118.284 119.070 0.005 0.000 3.037 323 H HA 0.395 4.952 4.556 0.001 0.000 0.336 323 H C -1.840 173.428 175.328 -0.099 0.000 1.323 323 H CA -0.796 55.221 56.048 -0.053 0.000 1.159 323 H CB 1.627 31.341 29.762 -0.081 0.000 1.882 323 H HN 0.544 nan 8.280 nan 0.000 0.535 324 L N 5.146 125.894 121.223 -0.792 0.000 2.325 324 L HA 0.439 4.780 4.340 0.001 0.000 0.281 324 L C 0.015 176.563 176.870 -0.538 0.000 1.004 324 L CA -0.713 53.831 54.840 -0.494 0.000 0.823 324 L CB 1.377 43.234 42.059 -0.337 0.000 1.236 324 L HN 0.413 nan 8.230 nan 0.000 0.415 325 I N -0.078 120.322 120.570 -0.284 0.000 2.846 325 I HA 0.572 4.743 4.170 0.001 0.000 0.307 325 I C -0.618 175.454 176.117 -0.074 0.000 1.053 325 I CA -0.959 60.232 61.300 -0.182 0.000 1.050 325 I CB 2.113 40.041 38.000 -0.121 0.000 1.239 325 I HN 0.361 nan 8.210 nan 0.000 0.439 326 N N 2.751 121.437 118.700 -0.024 0.000 2.499 326 N HA 0.702 5.443 4.740 0.001 0.000 0.281 326 N C -0.789 174.741 175.510 0.034 0.000 1.098 326 N CA -0.160 52.892 53.050 0.002 0.000 0.979 326 N CB 1.747 40.242 38.487 0.013 0.000 1.121 326 N HN 0.866 nan 8.380 nan 0.000 0.466 327 A N 0.525 123.357 122.820 0.020 0.000 2.539 327 A HA 0.820 5.141 4.320 0.001 0.000 0.296 327 A C -1.082 176.516 177.584 0.024 0.000 1.073 327 A CA -0.794 51.260 52.037 0.028 0.000 0.700 327 A CB 1.266 20.271 19.000 0.007 0.000 1.296 327 A HN 0.601 nan 8.150 nan 0.000 0.405 328 A N 1.793 124.634 122.820 0.036 0.000 2.274 328 A HA 0.578 4.899 4.320 0.001 0.000 0.309 328 A C 0.103 177.720 177.584 0.055 0.000 1.226 328 A CA -0.569 51.489 52.037 0.035 0.000 0.853 328 A CB 0.179 19.207 19.000 0.046 0.000 1.146 328 A HN 0.690 nan 8.150 nan 0.000 0.518 329 K N 2.184 122.617 120.400 0.056 0.000 2.511 329 K HA 0.107 4.428 4.320 0.001 0.000 0.280 329 K C -0.475 176.275 176.600 0.249 0.000 1.008 329 K CA 0.516 56.880 56.287 0.128 0.000 1.050 329 K CB 0.299 32.887 32.500 0.146 0.000 0.889 329 K HN 0.598 nan 8.250 nan 0.000 0.484 330 L N 1.839 123.187 121.223 0.208 0.000 2.375 330 L HA 0.195 4.535 4.340 0.001 0.000 0.268 330 L C 0.450 177.373 176.870 0.088 0.000 1.058 330 L CA -0.836 54.127 54.840 0.205 0.000 0.803 330 L CB 1.035 43.161 42.059 0.111 0.000 1.212 330 L HN 0.574 nan 8.230 nan 0.000 0.451 331 D N 0.823 121.204 120.400 -0.032 0.000 2.304 331 D HA 0.121 4.762 4.640 0.001 0.000 0.247 331 D C -0.499 175.676 176.300 -0.208 0.000 1.089 331 D CA -0.288 53.472 54.000 -0.399 0.000 0.910 331 D CB 0.993 41.635 40.800 -0.263 0.000 1.199 331 D HN 0.488 nan 8.370 nan 0.000 0.426 332 E N 1.277 121.335 120.200 -0.237 0.000 2.227 332 E HA 0.543 4.894 4.350 0.001 0.000 0.282 332 E C -0.641 175.891 176.600 -0.114 0.000 1.015 332 E CA -1.159 55.157 56.400 -0.139 0.000 0.823 332 E CB 1.214 30.847 29.700 -0.111 0.000 1.081 332 E HN 0.389 nan 8.360 nan 0.000 0.396 333 A N 3.626 126.383 122.820 -0.105 0.000 2.609 333 A HA -0.095 4.225 4.320 0.001 0.000 0.232 333 A C 0.447 177.993 177.584 -0.064 0.000 1.041 333 A CA 0.833 52.813 52.037 -0.095 0.000 0.753 333 A CB -0.467 18.469 19.000 -0.107 0.000 0.966 333 A HN 0.990 nan 8.150 nan 0.000 0.510 334 N N 1.270 119.944 118.700 -0.043 0.000 2.110 334 N HA 0.116 4.857 4.740 0.001 0.000 0.230 334 N C -0.684 174.800 175.510 -0.042 0.000 1.353 334 N CA -0.563 52.482 53.050 -0.007 0.000 0.807 334 N CB 0.031 38.550 38.487 0.053 0.000 1.244 334 N HN 0.501 nan 8.380 nan 0.000 0.504 335 L N 2.354 123.501 121.223 -0.126 0.000 2.513 335 L HA 0.250 4.591 4.340 0.001 0.000 0.272 335 L C -1.847 174.892 176.870 -0.217 0.000 1.187 335 L CA -1.038 53.630 54.840 -0.287 0.000 0.895 335 L CB 0.401 42.336 42.059 -0.206 0.000 1.147 335 L HN 0.013 nan 8.230 nan 0.000 0.483 336 P HA 0.100 nan 4.420 nan 0.000 0.272 336 P C 0.535 177.772 177.300 -0.104 0.000 1.254 336 P CA -0.094 62.922 63.100 -0.139 0.000 0.795 336 P CB 0.538 32.162 31.700 -0.128 0.000 1.022 337 K N 0.549 120.913 120.400 -0.059 0.000 1.984 337 K HA -0.195 4.126 4.320 0.001 0.000 0.209 337 K C 1.783 178.359 176.600 -0.040 0.000 1.046 337 K CA 2.217 58.481 56.287 -0.038 0.000 0.934 337 K CB -1.877 30.612 32.500 -0.020 0.000 0.717 337 K HN 0.695 nan 8.250 nan 0.000 0.438 338 E N -0.577 119.599 120.200 -0.040 0.000 2.108 338 E HA -0.181 4.170 4.350 0.001 0.000 0.203 338 E C 0.569 177.143 176.600 -0.044 0.000 1.022 338 E CA 1.295 57.675 56.400 -0.035 0.000 0.823 338 E CB -0.383 29.299 29.700 -0.031 0.000 0.744 338 E HN 0.518 nan 8.360 nan 0.000 0.456 339 I N 1.341 121.865 120.570 -0.076 0.000 2.428 339 I HA 0.327 4.498 4.170 0.001 0.000 0.279 339 I C -1.426 174.636 176.117 -0.091 0.000 1.040 339 I CA -1.395 59.856 61.300 -0.081 0.000 1.171 339 I CB 0.663 38.594 38.000 -0.114 0.000 1.312 339 I HN -0.145 nan 8.210 nan 0.000 0.470 340 N N 6.340 125.017 118.700 -0.039 0.000 2.747 340 N HA 0.217 4.958 4.740 0.001 0.000 0.262 340 N C -0.015 175.511 175.510 0.027 0.000 1.261 340 N CA -0.288 52.748 53.050 -0.024 0.000 0.809 340 N CB 0.936 39.400 38.487 -0.038 0.000 1.450 340 N HN 0.584 nan 8.380 nan 0.000 0.560 341 L N 1.770 123.025 121.223 0.054 0.000 2.313 341 L HA -0.031 4.309 4.340 0.001 0.000 0.214 341 L C 2.014 178.969 176.870 0.142 0.000 1.119 341 L CA 0.798 55.699 54.840 0.101 0.000 0.809 341 L CB 0.138 42.276 42.059 0.132 0.000 0.933 341 L HN 0.453 nan 8.230 nan 0.000 0.449 342 V N -2.952 117.031 119.914 0.115 0.000 2.270 342 V HA -0.241 3.880 4.120 0.001 0.000 0.245 342 V C 1.959 178.183 176.094 0.217 0.000 1.043 342 V CA 1.710 64.122 62.300 0.185 0.000 1.014 342 V CB -0.904 30.992 31.823 0.122 0.000 0.645 342 V HN 0.278 nan 8.190 nan 0.000 0.447 343 D N 0.715 121.190 120.400 0.124 0.000 2.191 343 D HA -0.201 4.440 4.640 0.001 0.000 0.195 343 D C 1.856 178.250 176.300 0.157 0.000 1.003 343 D CA 1.944 56.015 54.000 0.119 0.000 0.867 343 D CB -0.440 40.395 40.800 0.058 0.000 0.926 343 D HN 0.531 nan 8.370 nan 0.000 0.450 344 D N -0.751 119.729 120.400 0.133 0.000 2.077 344 D HA -0.158 4.483 4.640 0.001 0.000 0.197 344 D C 1.959 178.338 176.300 0.132 0.000 0.983 344 D CA 0.700 54.763 54.000 0.106 0.000 0.841 344 D CB -0.899 39.948 40.800 0.079 0.000 0.992 344 D HN 0.272 nan 8.370 nan 0.000 0.450 345 Y N 0.015 120.355 120.300 0.067 0.000 2.173 345 Y HA -0.344 4.206 4.550 0.001 0.000 0.282 345 Y C 2.240 178.134 175.900 -0.011 0.000 1.192 345 Y CA 1.550 59.689 58.100 0.066 0.000 1.176 345 Y CB -0.252 38.303 38.460 0.159 0.000 0.969 345 Y HN -0.036 nan 8.280 nan 0.000 0.519 346 F N 0.795 120.735 119.950 -0.017 0.000 2.084 346 F HA -0.119 4.408 4.527 0.001 0.000 0.296 346 F C 2.188 177.895 175.800 -0.154 0.000 1.111 346 F CA 1.982 59.777 58.000 -0.342 0.000 1.224 346 F CB -0.642 38.123 39.000 -0.393 0.000 0.991 346 F HN -0.041 nan 8.300 nan 0.000 0.471 347 E N 0.678 120.862 120.200 -0.027 0.000 2.086 347 E HA -0.297 4.054 4.350 0.001 0.000 0.205 347 E C 2.246 178.761 176.600 -0.141 0.000 1.027 347 E CA 1.991 58.337 56.400 -0.091 0.000 0.830 347 E CB -0.847 28.854 29.700 0.002 0.000 0.751 347 E HN 0.563 nan 8.360 nan 0.000 0.456 348 L N -0.455 120.690 121.223 -0.131 0.000 2.265 348 L HA -0.126 4.215 4.340 0.001 0.000 0.215 348 L C 1.920 178.712 176.870 -0.131 0.000 1.117 348 L CA 0.763 55.517 54.840 -0.143 0.000 0.782 348 L CB 0.035 41.969 42.059 -0.208 0.000 0.914 348 L HN 0.051 nan 8.230 nan 0.000 0.441 349 V N -0.043 119.748 119.914 -0.204 0.000 2.323 349 V HA -0.245 3.875 4.120 0.001 0.000 0.244 349 V C 2.478 178.545 176.094 -0.045 0.000 1.041 349 V CA 1.844 64.085 62.300 -0.098 0.000 1.025 349 V CB -0.328 31.425 31.823 -0.116 0.000 0.656 349 V HN 0.525 nan 8.190 nan 0.000 0.451 350 Q N -0.838 118.804 119.800 -0.263 0.000 2.096 350 Q HA -0.291 4.050 4.340 0.001 0.000 0.204 350 Q C 2.139 178.104 176.000 -0.058 0.000 0.982 350 Q CA 2.314 57.989 55.803 -0.214 0.000 0.850 350 Q CB -0.277 28.249 28.738 -0.353 0.000 0.901 350 Q HN 0.830 nan 8.270 nan 0.000 0.422 351 H N 0.934 119.935 119.070 -0.115 0.000 2.253 351 H HA -0.103 4.454 4.556 0.001 0.000 0.296 351 H C 1.733 177.032 175.328 -0.048 0.000 1.074 351 H CA 1.731 57.733 56.048 -0.077 0.000 1.263 351 H CB 0.134 29.852 29.762 -0.073 0.000 1.363 351 H HN 0.092 nan 8.280 nan 0.000 0.489 352 E N -0.525 119.716 120.200 0.069 0.000 2.396 352 E HA -0.214 4.137 4.350 0.001 0.000 0.200 352 E C 1.540 178.147 176.600 0.012 0.000 1.023 352 E CA 0.901 57.337 56.400 0.060 0.000 0.857 352 E CB -0.216 29.593 29.700 0.181 0.000 0.775 352 E HN 0.696 nan 8.360 nan 0.000 0.525 353 Y N 0.663 120.813 120.300 -0.250 0.000 2.436 353 Y HA -0.084 4.467 4.550 0.001 0.000 0.288 353 Y C 2.529 178.199 175.900 -0.383 0.000 1.112 353 Y CA 1.497 59.249 58.100 -0.581 0.000 1.220 353 Y CB 0.170 38.178 38.460 -0.752 0.000 1.073 353 Y HN -0.028 nan 8.280 nan 0.000 0.552 354 K N 1.115 121.295 120.400 -0.366 0.000 2.026 354 K HA -0.154 4.167 4.320 0.001 0.000 0.208 354 K C 2.050 178.443 176.600 -0.345 0.000 1.048 354 K CA 2.213 58.271 56.287 -0.381 0.000 0.929 354 K CB -1.665 30.668 32.500 -0.278 0.000 0.713 354 K HN 0.474 nan 8.250 nan 0.000 0.439 355 K N -0.499 119.714 120.400 -0.312 0.000 2.211 355 K HA -0.080 4.241 4.320 0.001 0.000 0.203 355 K C 1.944 178.445 176.600 -0.165 0.000 1.050 355 K CA 1.528 57.676 56.287 -0.231 0.000 0.945 355 K CB -0.954 31.416 32.500 -0.215 0.000 0.732 355 K HN 0.787 nan 8.250 nan 0.000 0.451 356 W N 1.457 122.528 121.300 -0.382 0.000 2.476 356 W HA -0.109 4.552 4.660 0.001 0.000 0.281 356 W C 2.472 178.740 176.519 -0.418 0.000 1.230 356 W CA 1.541 58.667 57.345 -0.364 0.000 1.287 356 W CB 0.522 29.708 29.460 -0.457 0.000 1.108 356 W HN 0.559 nan 8.180 nan 0.000 0.567 357 Q N -0.605 119.004 119.800 -0.319 0.000 2.250 357 Q HA 0.079 4.420 4.340 0.001 0.000 0.200 357 Q C 1.045 176.846 176.000 -0.331 0.000 0.941 357 Q CA 1.251 56.825 55.803 -0.382 0.000 0.872 357 Q CB -0.831 27.561 28.738 -0.576 0.000 0.965 357 Q HN 0.167 nan 8.270 nan 0.000 0.480 358 E N 2.009 122.029 120.200 -0.301 0.000 2.222 358 E HA 0.209 4.560 4.350 0.001 0.000 0.312 358 E C -0.348 176.116 176.600 -0.226 0.000 1.263 358 E CA 0.437 56.698 56.400 -0.232 0.000 1.356 358 E CB -1.258 28.321 29.700 -0.202 0.000 1.180 358 E HN 0.587 nan 8.360 nan 0.000 0.494 359 N N 0.000 118.545 118.700 -0.258 0.000 1.763 359 N HA 0.000 4.741 4.740 0.001 0.000 0.220 359 N CA 0.000 52.893 53.050 -0.261 0.000 0.885 359 N CB 0.000 38.373 38.487 -0.191 0.000 1.341 359 N HN 0.000 nan 8.380 nan 0.000 0.667