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 2eg4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLPEDAVLV DTRPRPAYEA GHLPGARHLD LSAPKLRLRE EAELKALEGG DATA SEQUENCE LTELFQTLGL RSPVVLYDEG LTSRLCRTAF FLGLGGLEVQ LWTEGWEPYA DATA SEQUENCE TEKEEPKPER TEVVAKLRRD WLLTADEAAR HPLLLDVRSP EEFQGKVHPP DATA SEQUENCE CCPRGGRIPG SKNAPLELFL SPEGLLERLG LQPGQEVGVY CHSGARSAVA DATA SEQUENCE FFVLRSLGVR ARNYLGSMHE WLQEGLPTEP 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 0.000 176.181 176.300 -0.199 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.063 0.000 0.988 1 M CB 0.000 32.549 32.600 -0.086 0.000 1.302 2 N N 3.361 121.959 118.700 -0.169 0.000 2.503 2 N HA 0.648 5.387 4.740 -0.000 0.000 0.267 2 N C -1.321 174.020 175.510 -0.282 0.000 1.214 2 N CA -0.370 52.565 53.050 -0.192 0.000 0.959 2 N CB 1.028 39.447 38.487 -0.114 0.000 1.142 2 N HN 0.439 nan 8.380 nan 0.000 0.455 3 L N 1.972 123.020 121.223 -0.292 0.000 2.334 3 L HA 0.576 4.916 4.340 -0.000 0.000 0.273 3 L C -1.851 174.915 176.870 -0.174 0.000 1.013 3 L CA -1.858 52.800 54.840 -0.303 0.000 0.816 3 L CB 1.246 43.084 42.059 -0.370 0.000 1.278 3 L HN 0.409 nan 8.230 nan 0.000 0.431 4 P HA 0.163 nan 4.420 nan 0.000 0.274 4 P C -1.003 176.254 177.300 -0.072 0.000 1.246 4 P CA -0.588 62.462 63.100 -0.083 0.000 0.795 4 P CB 0.743 32.407 31.700 -0.061 0.000 1.006 5 E N 0.687 120.856 120.200 -0.052 0.000 2.373 5 E HA 0.030 4.380 4.350 -0.000 0.000 0.267 5 E C 0.198 176.778 176.600 -0.033 0.000 1.032 5 E CA 0.127 56.502 56.400 -0.042 0.000 0.889 5 E CB -0.149 29.531 29.700 -0.032 0.000 0.984 5 E HN 0.417 nan 8.360 nan 0.000 0.425 6 D N -0.189 120.195 120.400 -0.027 0.000 2.708 6 D HA -0.198 4.442 4.640 -0.000 0.000 0.236 6 D C -0.191 176.100 176.300 -0.015 0.000 1.146 6 D CA 1.061 55.051 54.000 -0.017 0.000 0.662 6 D CB -1.181 39.611 40.800 -0.014 0.000 1.059 6 D HN 0.504 nan 8.370 nan 0.000 0.428 7 A N -0.231 122.579 122.820 -0.017 0.000 2.351 7 A HA 0.522 4.841 4.320 -0.000 0.000 0.257 7 A C 0.537 178.128 177.584 0.011 0.000 1.087 7 A CA -0.388 51.643 52.037 -0.010 0.000 0.798 7 A CB 1.152 20.143 19.000 -0.015 0.000 1.033 7 A HN 0.103 nan 8.150 nan 0.000 0.488 8 V N 2.510 122.427 119.914 0.006 0.000 2.427 8 V HA 0.295 4.415 4.120 -0.000 0.000 0.286 8 V C -0.012 176.111 176.094 0.050 0.000 1.034 8 V CA -0.186 62.126 62.300 0.020 0.000 0.893 8 V CB 1.088 32.903 31.823 -0.015 0.000 0.982 8 V HN 0.693 nan 8.190 nan 0.000 0.452 9 L N 5.326 126.610 121.223 0.103 0.000 2.307 9 L HA 0.622 4.962 4.340 -0.000 0.000 0.282 9 L C -0.579 176.358 176.870 0.113 0.000 1.051 9 L CA -0.566 54.383 54.840 0.181 0.000 0.804 9 L CB 1.733 43.974 42.059 0.304 0.000 1.197 9 L HN 0.335 nan 8.230 nan 0.000 0.431 10 V N 1.781 121.716 119.914 0.036 0.000 2.483 10 V HA 0.256 4.376 4.120 -0.000 0.000 0.297 10 V C -0.676 175.164 176.094 -0.424 0.000 1.027 10 V CA -0.622 61.595 62.300 -0.138 0.000 0.855 10 V CB 1.944 33.688 31.823 -0.132 0.000 0.995 10 V HN 0.629 nan 8.190 nan 0.000 0.424 11 D N 3.345 123.406 120.400 -0.566 0.000 2.317 11 D HA 0.215 4.855 4.640 -0.000 0.000 0.234 11 D C 1.030 176.991 176.300 -0.567 0.000 1.112 11 D CA -0.105 53.312 54.000 -0.972 0.000 0.840 11 D CB 2.038 42.571 40.800 -0.447 0.000 1.078 11 D HN 0.694 nan 8.370 nan 0.000 0.486 12 T N 0.824 115.069 114.554 -0.515 0.000 3.163 12 T HA 0.217 4.566 4.350 -0.000 0.000 0.252 12 T C 0.936 175.535 174.700 -0.170 0.000 1.056 12 T CA -0.340 61.569 62.100 -0.319 0.000 0.947 12 T CB 0.175 68.915 68.868 -0.214 0.000 1.016 12 T HN 0.185 nan 8.240 nan 0.000 0.554 13 R N 1.711 122.145 120.500 -0.111 0.000 2.726 13 R HA 0.382 4.722 4.340 -0.000 0.000 0.272 13 R C -2.584 173.812 176.300 0.160 0.000 1.097 13 R CA -1.876 54.247 56.100 0.039 0.000 1.198 13 R CB -0.307 30.043 30.300 0.083 0.000 1.114 13 R HN 0.170 nan 8.270 nan 0.000 0.550 14 P HA -0.023 nan 4.420 nan 0.000 0.269 14 P C 0.018 177.366 177.300 0.080 0.000 1.215 14 P CA 0.059 63.238 63.100 0.132 0.000 0.780 14 P CB 0.548 32.296 31.700 0.080 0.000 0.898 15 R N 4.241 124.695 120.500 -0.076 0.000 2.103 15 R HA -0.169 4.171 4.340 -0.000 0.000 0.242 15 R C -0.901 175.373 176.300 -0.043 0.000 1.142 15 R CA 2.326 58.241 56.100 -0.308 0.000 0.960 15 R CB -1.691 28.410 30.300 -0.331 0.000 0.858 15 R HN 0.436 nan 8.270 nan 0.000 0.439 16 P HA -0.143 nan 4.420 nan 0.000 0.215 16 P C 0.817 178.162 177.300 0.074 0.000 1.157 16 P CA 2.141 65.264 63.100 0.038 0.000 0.874 16 P CB -0.087 31.633 31.700 0.034 0.000 0.790 17 A N -1.448 121.432 122.820 0.100 0.000 1.902 17 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 17 A C 2.305 180.001 177.584 0.187 0.000 1.181 17 A CA 1.558 53.678 52.037 0.139 0.000 0.623 17 A CB -1.965 17.132 19.000 0.161 0.000 0.818 17 A HN 0.171 nan 8.150 nan 0.000 0.443 18 Y N 0.885 121.220 120.300 0.058 0.000 2.128 18 Y HA -0.227 4.323 4.550 -0.000 0.000 0.284 18 Y C 2.200 178.215 175.900 0.193 0.000 1.154 18 Y CA 2.351 60.512 58.100 0.102 0.000 1.149 18 Y CB -0.289 38.130 38.460 -0.068 0.000 0.976 18 Y HN 0.469 nan 8.280 nan 0.000 0.505 19 E N -0.347 119.943 120.200 0.150 0.000 2.268 19 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 19 E C 2.156 178.760 176.600 0.007 0.000 0.995 19 E CA 0.641 57.079 56.400 0.064 0.000 0.836 19 E CB -0.217 29.533 29.700 0.083 0.000 0.763 19 E HN 0.583 nan 8.360 nan 0.000 0.491 20 A N 0.894 123.730 122.820 0.026 0.000 2.119 20 A HA 0.190 4.510 4.320 -0.000 0.000 0.217 20 A C 1.045 178.611 177.584 -0.030 0.000 1.153 20 A CA 1.059 53.100 52.037 0.007 0.000 0.692 20 A CB 0.226 19.247 19.000 0.035 0.000 0.799 20 A HN 0.243 nan 8.150 nan 0.000 0.458 21 G N -0.869 107.898 108.800 -0.055 0.000 2.088 21 G HA2 0.474 4.434 3.960 -0.000 0.000 0.222 21 G HA3 0.474 4.434 3.960 -0.000 0.000 0.222 21 G C -0.989 173.886 174.900 -0.043 0.000 1.690 21 G CA -0.273 44.749 45.100 -0.131 0.000 0.923 21 G HN 1.033 nan 8.290 nan 0.000 0.730 22 H N 0.133 119.150 119.070 -0.090 0.000 2.907 22 H HA 0.828 5.384 4.556 -0.000 0.000 0.361 22 H C -0.372 175.001 175.328 0.075 0.000 1.194 22 H CA -1.315 54.743 56.048 0.016 0.000 1.152 22 H CB 0.843 30.483 29.762 -0.204 0.000 1.867 22 H HN 0.444 nan 8.280 nan 0.000 0.561 23 L N 1.752 123.166 121.223 0.318 0.000 2.456 23 L HA 0.228 4.568 4.340 -0.000 0.000 0.272 23 L C -2.127 174.898 176.870 0.259 0.000 1.189 23 L CA -1.501 53.460 54.840 0.202 0.000 0.846 23 L CB -0.253 41.867 42.059 0.102 0.000 1.111 23 L HN 0.635 nan 8.230 nan 0.000 0.475 24 P HA 0.098 nan 4.420 nan 0.000 0.261 24 P C 0.710 178.122 177.300 0.186 0.000 1.183 24 P CA 1.099 64.287 63.100 0.145 0.000 0.761 24 P CB 0.526 32.283 31.700 0.095 0.000 0.785 25 G N 2.300 111.225 108.800 0.209 0.000 2.179 25 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.260 25 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.260 25 G C 0.455 175.470 174.900 0.192 0.000 0.977 25 G CA 0.015 45.219 45.100 0.173 0.000 0.641 25 G HN 0.848 nan 8.290 nan 0.000 0.533 26 A N 0.002 122.987 122.820 0.275 0.000 2.440 26 A HA 0.740 5.060 4.320 -0.000 0.000 0.251 26 A C 0.695 178.390 177.584 0.186 0.000 1.089 26 A CA 0.316 52.513 52.037 0.265 0.000 0.779 26 A CB 0.323 19.588 19.000 0.442 0.000 1.022 26 A HN 0.488 nan 8.150 nan 0.000 0.492 27 R N 0.914 121.461 120.500 0.080 0.000 2.500 27 R HA 0.345 4.684 4.340 -0.000 0.000 0.277 27 R C 0.217 176.394 176.300 -0.205 0.000 1.026 27 R CA -0.278 55.805 56.100 -0.029 0.000 1.058 27 R CB 0.540 30.805 30.300 -0.058 0.000 1.078 27 R HN 0.843 nan 8.270 nan 0.000 0.509 28 H N 2.514 121.224 119.070 -0.600 0.000 2.517 28 H HA 0.493 5.049 4.556 -0.000 0.000 0.317 28 H C -1.365 173.702 175.328 -0.435 0.000 1.080 28 H CA -0.623 54.920 56.048 -0.842 0.000 1.301 28 H CB 1.005 29.956 29.762 -1.352 0.000 1.425 28 H HN 0.247 nan 8.280 nan 0.000 0.471 29 L N 5.937 126.598 121.223 -0.937 0.000 2.614 29 L HA 0.244 4.584 4.340 -0.000 0.000 0.264 29 L C -1.886 174.647 176.870 -0.561 0.000 0.940 29 L CA -0.442 54.018 54.840 -0.634 0.000 0.903 29 L CB 1.964 43.833 42.059 -0.318 0.000 1.306 29 L HN 0.689 nan 8.230 nan 0.000 0.410 30 D N 5.072 125.208 120.400 -0.440 0.000 2.473 30 D HA 0.323 4.963 4.640 -0.000 0.000 0.253 30 D C -0.474 175.750 176.300 -0.127 0.000 1.233 30 D CA -0.155 53.708 54.000 -0.229 0.000 0.908 30 D CB 1.261 41.960 40.800 -0.169 0.000 1.170 30 D HN 0.657 nan 8.370 nan 0.000 0.558 31 L N 2.875 124.062 121.223 -0.059 0.000 2.851 31 L HA 0.152 4.491 4.340 -0.000 0.000 0.237 31 L C 1.606 178.515 176.870 0.065 0.000 1.257 31 L CA -0.128 54.681 54.840 -0.052 0.000 1.061 31 L CB 0.054 42.053 42.059 -0.101 0.000 1.372 31 L HN 0.213 nan 8.230 nan 0.000 0.493 32 S N 0.453 116.182 115.700 0.048 0.000 2.423 32 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 32 S C 2.217 176.848 174.600 0.051 0.000 1.014 32 S CA 1.164 59.407 58.200 0.072 0.000 0.965 32 S CB 0.161 63.387 63.200 0.044 0.000 0.785 32 S HN 0.612 nan 8.310 nan 0.000 0.495 33 A N 1.994 124.820 122.820 0.009 0.000 1.854 33 A HA 0.086 4.405 4.320 -0.000 0.000 0.214 33 A C -1.365 176.206 177.584 -0.021 0.000 1.192 33 A CA 0.412 52.443 52.037 -0.010 0.000 0.611 33 A CB -1.791 17.193 19.000 -0.026 0.000 0.832 33 A HN 0.343 nan 8.150 nan 0.000 0.442 34 P HA 0.168 nan 4.420 nan 0.000 0.261 34 P C -0.657 176.652 177.300 0.014 0.000 1.203 34 P CA 0.445 63.522 63.100 -0.038 0.000 0.767 34 P CB 0.357 31.989 31.700 -0.114 0.000 0.785 35 K N 3.121 123.499 120.400 -0.037 0.000 2.211 35 K HA 0.374 4.694 4.320 -0.000 0.000 0.275 35 K C -0.466 176.133 176.600 -0.001 0.000 1.024 35 K CA -0.729 55.514 56.287 -0.074 0.000 0.887 35 K CB 0.689 33.041 32.500 -0.246 0.000 1.084 35 K HN 0.254 nan 8.250 nan 0.000 0.463 36 L N 2.505 123.753 121.223 0.041 0.000 2.344 36 L HA 0.466 4.806 4.340 -0.000 0.000 0.272 36 L C 0.019 176.931 176.870 0.069 0.000 1.035 36 L CA -0.297 54.587 54.840 0.073 0.000 0.807 36 L CB 1.297 43.435 42.059 0.131 0.000 1.237 36 L HN 0.478 nan 8.230 nan 0.000 0.442 37 R N 2.803 123.346 120.500 0.072 0.000 2.409 37 R HA 0.648 4.988 4.340 -0.000 0.000 0.313 37 R C -1.756 174.588 176.300 0.074 0.000 0.953 37 R CA -0.438 55.707 56.100 0.075 0.000 0.849 37 R CB 0.655 30.991 30.300 0.059 0.000 1.171 37 R HN 0.645 nan 8.270 nan 0.000 0.458 38 L N 5.893 127.172 121.223 0.094 0.000 2.457 38 L HA 0.428 4.768 4.340 -0.000 0.000 0.252 38 L C 0.814 177.732 176.870 0.081 0.000 1.132 38 L CA -0.309 54.585 54.840 0.089 0.000 0.938 38 L CB 1.380 43.506 42.059 0.113 0.000 1.246 38 L HN 0.680 nan 8.230 nan 0.000 0.476 39 R N 0.142 120.672 120.500 0.050 0.000 2.167 39 R HA 0.213 4.553 4.340 -0.000 0.000 0.195 39 R C 0.191 176.502 176.300 0.019 0.000 1.027 39 R CA -0.011 56.107 56.100 0.030 0.000 1.114 39 R CB 0.821 31.126 30.300 0.010 0.000 1.075 39 R HN 0.324 nan 8.270 nan 0.000 0.538 40 E N 1.004 121.214 120.200 0.016 0.000 2.283 40 E HA -0.007 4.343 4.350 -0.000 0.000 0.271 40 E C 0.209 176.817 176.600 0.013 0.000 1.031 40 E CA -0.106 56.300 56.400 0.010 0.000 0.868 40 E CB 1.616 31.319 29.700 0.004 0.000 1.094 40 E HN 0.124 nan 8.360 nan 0.000 0.401 41 E N 2.318 122.523 120.200 0.009 0.000 2.118 41 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 41 E C 1.582 178.186 176.600 0.005 0.000 0.992 41 E CA 1.892 58.297 56.400 0.008 0.000 0.804 41 E CB -0.170 29.533 29.700 0.004 0.000 0.741 41 E HN 0.578 nan 8.360 nan 0.000 0.458 42 A N 0.505 123.326 122.820 0.002 0.000 1.978 42 A HA -0.229 4.090 4.320 -0.000 0.000 0.220 42 A C 2.033 179.618 177.584 0.001 0.000 1.170 42 A CA 1.777 53.813 52.037 -0.001 0.000 0.636 42 A CB -0.550 18.448 19.000 -0.003 0.000 0.810 42 A HN 0.407 nan 8.150 nan 0.000 0.448 43 E N -0.345 119.860 120.200 0.009 0.000 2.107 43 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 43 E C 1.900 178.512 176.600 0.020 0.000 0.982 43 E CA 0.937 57.347 56.400 0.016 0.000 0.809 43 E CB -0.231 29.484 29.700 0.026 0.000 0.756 43 E HN 0.635 nan 8.360 nan 0.000 0.459 44 L N 0.909 122.146 121.223 0.023 0.000 2.056 44 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 44 L C 2.429 179.302 176.870 0.004 0.000 1.078 44 L CA 0.850 55.704 54.840 0.024 0.000 0.749 44 L CB -0.247 41.828 42.059 0.026 0.000 0.901 44 L HN -0.025 nan 8.230 nan 0.000 0.433 45 K N 0.184 120.582 120.400 -0.004 0.000 2.148 45 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 45 K C 2.146 178.729 176.600 -0.029 0.000 1.050 45 K CA 1.319 57.595 56.287 -0.018 0.000 0.942 45 K CB -0.287 32.203 32.500 -0.016 0.000 0.724 45 K HN 0.278 nan 8.250 nan 0.000 0.446 46 A N 1.225 124.033 122.820 -0.021 0.000 1.902 46 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 46 A C 2.151 179.710 177.584 -0.041 0.000 1.181 46 A CA 1.163 53.182 52.037 -0.030 0.000 0.623 46 A CB -0.480 18.509 19.000 -0.018 0.000 0.818 46 A HN 0.237 nan 8.150 nan 0.000 0.443 47 L N 0.190 121.400 121.223 -0.021 0.000 2.017 47 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 47 L C 2.238 179.066 176.870 -0.070 0.000 1.073 47 L CA 2.723 57.551 54.840 -0.019 0.000 0.745 47 L CB -0.745 41.342 42.059 0.047 0.000 0.894 47 L HN 0.603 nan 8.230 nan 0.000 0.432 48 E N -0.880 119.279 120.200 -0.069 0.000 2.077 48 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 48 E C 2.067 178.571 176.600 -0.159 0.000 0.989 48 E CA 1.148 57.480 56.400 -0.113 0.000 0.800 48 E CB -0.463 29.191 29.700 -0.076 0.000 0.746 48 E HN 0.628 nan 8.360 nan 0.000 0.452 49 G N 0.128 108.857 108.800 -0.118 0.000 2.422 49 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 49 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 49 G C 1.533 176.338 174.900 -0.159 0.000 1.146 49 G CA 0.682 45.709 45.100 -0.121 0.000 0.769 49 G HN 0.425 nan 8.290 nan 0.000 0.547 50 G N 0.794 109.499 108.800 -0.158 0.000 2.422 50 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.218 50 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.218 50 G C 1.792 176.524 174.900 -0.280 0.000 1.146 50 G CA 0.647 45.639 45.100 -0.179 0.000 0.769 50 G HN 0.423 nan 8.290 nan 0.000 0.547 51 L N 0.297 121.289 121.223 -0.384 0.000 2.093 51 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 51 L C 3.173 179.428 176.870 -1.025 0.000 1.085 51 L CA 1.368 55.753 54.840 -0.758 0.000 0.755 51 L CB -0.698 40.883 42.059 -0.796 0.000 0.904 51 L HN 0.143 nan 8.230 nan 0.000 0.435 52 T N -0.837 113.357 114.554 -0.600 0.000 2.684 52 T HA -0.247 4.103 4.350 -0.000 0.000 0.267 52 T C 1.773 176.348 174.700 -0.207 0.000 1.036 52 T CA 1.785 63.669 62.100 -0.360 0.000 1.148 52 T CB -0.124 68.637 68.868 -0.178 0.000 0.863 52 T HN 0.266 nan 8.240 nan 0.000 0.436 53 E N 0.901 120.990 120.200 -0.185 0.000 2.077 53 E HA -0.092 4.257 4.350 -0.000 0.000 0.193 53 E C 1.991 178.547 176.600 -0.073 0.000 0.989 53 E CA 0.842 57.179 56.400 -0.103 0.000 0.800 53 E CB -0.595 29.046 29.700 -0.099 0.000 0.746 53 E HN 0.366 nan 8.360 nan 0.000 0.452 54 L N -0.292 120.858 121.223 -0.121 0.000 2.027 54 L HA -0.074 4.265 4.340 -0.000 0.000 0.206 54 L C 2.028 178.991 176.870 0.156 0.000 1.074 54 L CA 1.647 56.472 54.840 -0.024 0.000 0.745 54 L CB -0.695 41.325 42.059 -0.065 0.000 0.898 54 L HN 0.120 nan 8.230 nan 0.000 0.433 55 F N 0.177 120.094 119.950 -0.054 0.000 2.126 55 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 55 F C 2.638 178.417 175.800 -0.036 0.000 1.096 55 F CA 1.332 59.305 58.000 -0.044 0.000 1.255 55 F CB -1.430 37.546 39.000 -0.041 0.000 0.997 55 F HN 0.300 nan 8.300 nan 0.000 0.479 56 Q N -0.680 119.217 119.800 0.162 0.000 2.079 56 Q HA -0.128 4.212 4.340 -0.000 0.000 0.200 56 Q C 2.099 178.128 176.000 0.048 0.000 0.974 56 Q CA 1.964 57.814 55.803 0.078 0.000 0.840 56 Q CB -0.613 28.149 28.738 0.040 0.000 0.898 56 Q HN 0.318 nan 8.270 nan 0.000 0.430 57 T N 1.544 116.120 114.554 0.036 0.000 2.788 57 T HA -0.060 4.290 4.350 -0.000 0.000 0.268 57 T C 1.660 176.372 174.700 0.020 0.000 1.044 57 T CA 0.837 62.947 62.100 0.017 0.000 1.139 57 T CB -0.022 68.846 68.868 0.000 0.000 0.867 57 T HN 0.178 nan 8.240 nan 0.000 0.454 58 L N 0.329 121.571 121.223 0.032 0.000 2.591 58 L HA 0.265 4.604 4.340 -0.000 0.000 0.228 58 L C 1.649 178.528 176.870 0.015 0.000 1.133 58 L CA 0.092 54.941 54.840 0.015 0.000 0.880 58 L CB -0.467 41.596 42.059 0.006 0.000 1.033 58 L HN 0.448 nan 8.230 nan 0.000 0.450 59 G N 1.399 110.214 108.800 0.025 0.000 2.295 59 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.287 59 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.287 59 G C 0.098 174.995 174.900 -0.005 0.000 1.055 59 G CA -0.031 45.079 45.100 0.016 0.000 0.922 59 G HN 0.248 nan 8.290 nan 0.000 0.503 60 L N -0.663 120.549 121.223 -0.019 0.000 2.418 60 L HA 0.813 5.153 4.340 -0.000 0.000 0.265 60 L C 1.008 177.808 176.870 -0.118 0.000 1.143 60 L CA -0.574 54.203 54.840 -0.104 0.000 0.809 60 L CB 1.132 43.054 42.059 -0.228 0.000 1.124 60 L HN 0.642 nan 8.230 nan 0.000 0.456 61 R N 0.141 120.555 120.500 -0.144 0.000 2.687 61 R HA 0.376 4.716 4.340 -0.000 0.000 0.265 61 R C -1.462 174.768 176.300 -0.117 0.000 1.048 61 R CA -0.776 55.255 56.100 -0.115 0.000 0.884 61 R CB 0.842 31.109 30.300 -0.055 0.000 1.258 61 R HN 0.387 nan 8.270 nan 0.000 0.469 62 S N 2.625 118.262 115.700 -0.104 0.000 2.562 62 S HA 0.294 4.763 4.470 -0.000 0.000 0.281 62 S C -1.807 172.762 174.600 -0.052 0.000 1.333 62 S CA -0.603 57.548 58.200 -0.081 0.000 1.052 62 S CB 0.437 63.598 63.200 -0.065 0.000 0.884 62 S HN 0.494 nan 8.310 nan 0.000 0.506 63 P HA 0.458 nan 4.420 nan 0.000 0.287 63 P C -1.321 175.951 177.300 -0.046 0.000 1.270 63 P CA -0.568 62.507 63.100 -0.041 0.000 0.844 63 P CB 0.968 32.651 31.700 -0.028 0.000 1.068 64 V N 2.266 122.152 119.914 -0.048 0.000 2.495 64 V HA 0.270 4.390 4.120 -0.000 0.000 0.298 64 V C 0.112 176.207 176.094 0.001 0.000 1.031 64 V CA -0.722 61.554 62.300 -0.040 0.000 0.871 64 V CB 2.108 33.876 31.823 -0.091 0.000 0.988 64 V HN 0.280 nan 8.190 nan 0.000 0.432 65 V N 6.517 126.456 119.914 0.042 0.000 2.357 65 V HA 0.468 4.587 4.120 -0.000 0.000 0.284 65 V C -0.403 175.784 176.094 0.154 0.000 1.018 65 V CA -0.450 61.909 62.300 0.099 0.000 0.841 65 V CB 1.442 33.341 31.823 0.126 0.000 0.991 65 V HN 0.619 nan 8.190 nan 0.000 0.437 66 L N 6.799 128.087 121.223 0.109 0.000 2.309 66 L HA 0.633 4.973 4.340 -0.000 0.000 0.282 66 L C -0.463 176.468 176.870 0.103 0.000 1.036 66 L CA -0.244 54.615 54.840 0.032 0.000 0.806 66 L CB 1.086 43.121 42.059 -0.041 0.000 1.220 66 L HN 0.719 nan 8.230 nan 0.000 0.429 67 Y N -0.436 119.780 120.300 -0.140 0.000 2.545 67 Y HA 0.921 5.470 4.550 -0.000 0.000 0.348 67 Y C -1.091 174.531 175.900 -0.464 0.000 1.002 67 Y CA -1.124 56.767 58.100 -0.348 0.000 1.039 67 Y CB 1.934 39.921 38.460 -0.788 0.000 1.271 67 Y HN 0.538 nan 8.280 nan 0.000 0.467 68 D N 0.409 120.696 120.400 -0.187 0.000 2.665 68 D HA 0.153 4.793 4.640 -0.000 0.000 0.287 68 D C -1.633 174.912 176.300 0.408 0.000 1.266 68 D CA -0.586 53.392 54.000 -0.037 0.000 0.830 68 D CB 2.318 43.111 40.800 -0.011 0.000 1.356 68 D HN 0.690 nan 8.370 nan 0.000 0.437 69 E N 0.650 121.119 120.200 0.448 0.000 1.893 69 E HA 0.517 4.867 4.350 -0.000 0.000 0.269 69 E C 0.202 176.947 176.600 0.242 0.000 1.129 69 E CA 0.595 57.262 56.400 0.444 0.000 0.904 69 E CB -0.448 29.453 29.700 0.335 0.000 1.077 69 E HN 0.740 nan 8.360 nan 0.000 0.407 70 G N 2.603 111.546 108.800 0.237 0.000 2.712 70 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.683 70 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.683 70 G C -0.992 173.998 174.900 0.149 0.000 1.320 70 G CA -0.483 44.712 45.100 0.159 0.000 0.847 70 G HN 0.563 nan 8.290 nan 0.000 0.553 71 L N 2.052 123.348 121.223 0.121 0.000 2.384 71 L HA 0.535 4.875 4.340 -0.000 0.000 0.258 71 L C 1.592 178.517 176.870 0.091 0.000 1.266 71 L CA 0.593 55.497 54.840 0.107 0.000 1.162 71 L CB -0.562 41.561 42.059 0.106 0.000 1.375 71 L HN 1.080 nan 8.230 nan 0.000 0.420 72 T N -1.221 113.384 114.554 0.085 0.000 2.882 72 T HA 0.244 4.594 4.350 -0.000 0.000 0.287 72 T C 1.380 176.120 174.700 0.066 0.000 1.014 72 T CA -0.103 62.040 62.100 0.071 0.000 1.049 72 T CB 1.232 70.140 68.868 0.066 0.000 1.001 72 T HN 0.553 nan 8.240 nan 0.000 0.525 73 S N 1.464 117.198 115.700 0.057 0.000 2.406 73 S HA -0.171 4.299 4.470 -0.000 0.000 0.228 73 S C 2.025 176.662 174.600 0.062 0.000 1.020 73 S CA 0.584 58.816 58.200 0.053 0.000 0.965 73 S CB -0.661 62.560 63.200 0.036 0.000 0.798 73 S HN 0.908 nan 8.310 nan 0.000 0.488 74 R N 0.804 121.336 120.500 0.053 0.000 2.092 74 R HA 0.071 4.410 4.340 -0.000 0.000 0.231 74 R C 2.310 178.638 176.300 0.047 0.000 1.119 74 R CA 1.260 57.389 56.100 0.048 0.000 0.970 74 R CB -0.888 29.427 30.300 0.025 0.000 0.864 74 R HN 0.446 nan 8.270 nan 0.000 0.440 75 L N 1.457 122.702 121.223 0.035 0.000 2.017 75 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 75 L C 2.101 179.010 176.870 0.066 0.000 1.073 75 L CA 1.609 56.460 54.840 0.018 0.000 0.745 75 L CB -0.546 41.520 42.059 0.011 0.000 0.894 75 L HN 0.322 nan 8.230 nan 0.000 0.432 76 C N -0.522 118.845 119.300 0.113 0.000 2.457 76 C HA -0.043 4.417 4.460 -0.000 0.000 0.278 76 C C 2.860 178.055 174.990 0.341 0.000 1.309 76 C CA 0.779 59.943 59.018 0.242 0.000 1.735 76 C CB -1.083 26.832 27.740 0.293 0.000 1.992 76 C HN 0.558 nan 8.230 nan 0.000 0.493 77 R N 0.731 121.359 120.500 0.213 0.000 2.090 77 R HA -0.111 4.229 4.340 -0.000 0.000 0.228 77 R C 2.023 178.547 176.300 0.373 0.000 1.110 77 R CA 1.696 57.927 56.100 0.218 0.000 0.973 77 R CB -0.335 30.058 30.300 0.154 0.000 0.869 77 R HN 0.491 nan 8.270 nan 0.000 0.440 78 T N 0.488 115.222 114.554 0.300 0.000 2.737 78 T HA -0.074 4.276 4.350 -0.000 0.000 0.265 78 T C 1.808 176.694 174.700 0.310 0.000 1.038 78 T CA 1.283 63.562 62.100 0.297 0.000 1.144 78 T CB -0.230 68.696 68.868 0.098 0.000 0.866 78 T HN 0.394 nan 8.240 nan 0.000 0.434 79 A N 0.987 123.964 122.820 0.261 0.000 1.933 79 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 79 A C 1.991 179.905 177.584 0.550 0.000 1.175 79 A CA 1.228 53.429 52.037 0.273 0.000 0.628 79 A CB -0.949 18.058 19.000 0.013 0.000 0.814 79 A HN 0.468 nan 8.150 nan 0.000 0.444 80 F N -0.411 119.837 119.950 0.497 0.000 2.102 80 F HA -0.133 4.394 4.527 -0.001 0.000 0.298 80 F C 1.851 177.790 175.800 0.231 0.000 1.105 80 F CA 1.528 59.738 58.000 0.349 0.000 1.239 80 F CB -0.430 38.514 39.000 -0.093 0.000 0.991 80 F HN 0.222 nan 8.300 nan 0.000 0.474 81 F N -0.199 119.844 119.950 0.154 0.000 2.134 81 F HA -0.191 4.335 4.527 -0.000 0.000 0.299 81 F C 2.112 177.945 175.800 0.054 0.000 1.097 81 F CA 1.131 59.148 58.000 0.029 0.000 1.264 81 F CB -1.033 38.028 39.000 0.102 0.000 1.001 81 F HN -0.060 nan 8.300 nan 0.000 0.479 82 L N -0.186 121.231 121.223 0.324 0.000 2.046 82 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 82 L C 2.715 179.617 176.870 0.053 0.000 1.077 82 L CA 1.970 56.938 54.840 0.213 0.000 0.747 82 L CB -1.700 40.389 42.059 0.050 0.000 0.896 82 L HN 0.172 nan 8.230 nan 0.000 0.432 83 G N -1.119 107.697 108.800 0.026 0.000 2.408 83 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.217 83 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.217 83 G C 1.617 176.018 174.900 -0.832 0.000 1.150 83 G CA 0.643 45.538 45.100 -0.343 0.000 0.776 83 G HN 0.329 nan 8.290 nan 0.000 0.542 84 L N 1.556 122.420 121.223 -0.599 0.000 2.191 84 L HA 0.186 4.526 4.340 -0.000 0.000 0.212 84 L C 2.446 179.148 176.870 -0.280 0.000 1.103 84 L CA 1.848 56.350 54.840 -0.562 0.000 0.769 84 L CB -0.539 41.181 42.059 -0.564 0.000 0.908 84 L HN 0.117 nan 8.230 nan 0.000 0.438 85 G N -1.802 106.965 108.800 -0.055 0.000 2.920 85 G HA2 0.309 4.269 3.960 -0.000 0.000 0.208 85 G HA3 0.309 4.269 3.960 -0.000 0.000 0.208 85 G C 1.146 176.112 174.900 0.109 0.000 1.159 85 G CA 0.337 45.506 45.100 0.114 0.000 0.784 85 G HN 0.818 nan 8.290 nan 0.000 0.535 86 G N -0.725 108.004 108.800 -0.118 0.000 2.176 86 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.232 86 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.232 86 G C 0.350 175.171 174.900 -0.131 0.000 0.986 86 G CA 0.052 45.064 45.100 -0.146 0.000 0.643 86 G HN 0.432 nan 8.290 nan 0.000 0.522 87 L N 0.936 122.065 121.223 -0.156 0.000 2.418 87 L HA 0.456 4.796 4.340 -0.000 0.000 0.265 87 L C 0.342 177.141 176.870 -0.119 0.000 1.143 87 L CA -0.831 53.897 54.840 -0.186 0.000 0.809 87 L CB 0.661 42.516 42.059 -0.340 0.000 1.124 87 L HN 0.002 nan 8.230 nan 0.000 0.456 88 E N 2.644 122.802 120.200 -0.070 0.000 2.180 88 E HA 0.280 4.630 4.350 -0.000 0.000 0.283 88 E C -0.602 176.010 176.600 0.019 0.000 1.061 88 E CA -0.138 56.263 56.400 0.001 0.000 0.861 88 E CB 1.418 31.119 29.700 0.001 0.000 1.056 88 E HN 0.349 nan 8.360 nan 0.000 0.407 89 V N 0.640 120.615 119.914 0.102 0.000 2.864 89 V HA 0.649 4.769 4.120 -0.000 0.000 0.314 89 V C -0.421 175.728 176.094 0.092 0.000 1.073 89 V CA -0.967 61.389 62.300 0.093 0.000 0.956 89 V CB 2.144 34.054 31.823 0.146 0.000 1.023 89 V HN 0.588 nan 8.190 nan 0.000 0.435 90 Q N 1.936 121.756 119.800 0.034 0.000 2.359 90 Q HA 0.679 5.019 4.340 -0.000 0.000 0.274 90 Q C -1.948 174.054 176.000 0.003 0.000 1.074 90 Q CA -0.815 54.995 55.803 0.011 0.000 0.810 90 Q CB 2.592 31.329 28.738 -0.002 0.000 1.342 90 Q HN 0.922 nan 8.270 nan 0.000 0.427 91 L N 2.430 123.640 121.223 -0.022 0.000 2.325 91 L HA 0.551 4.891 4.340 -0.000 0.000 0.279 91 L C -0.978 176.023 176.870 0.218 0.000 1.054 91 L CA -0.632 54.226 54.840 0.030 0.000 0.804 91 L CB 1.032 43.041 42.059 -0.083 0.000 1.200 91 L HN 0.652 nan 8.230 nan 0.000 0.436 92 W N 2.576 123.922 121.300 0.077 0.000 2.631 92 W HA 0.341 5.001 4.660 -0.000 0.000 0.321 92 W C 0.460 177.152 176.519 0.288 0.000 1.004 92 W CA -1.246 56.204 57.345 0.175 0.000 1.291 92 W CB 1.422 30.995 29.460 0.188 0.000 1.300 92 W HN 0.600 nan 8.180 nan 0.000 0.422 93 T N -0.006 114.845 114.554 0.494 0.000 3.040 93 T HA 0.256 4.606 4.350 -0.000 0.000 0.250 93 T C -0.066 174.837 174.700 0.338 0.000 1.058 93 T CA 0.560 62.888 62.100 0.378 0.000 0.988 93 T CB 0.603 69.619 68.868 0.247 0.000 0.993 93 T HN 0.314 nan 8.240 nan 0.000 0.519 94 E N -0.770 119.585 120.200 0.258 0.000 2.378 94 E HA 0.513 4.863 4.350 -0.000 0.000 0.283 94 E C 0.372 176.971 176.600 -0.002 0.000 0.979 94 E CA -0.215 56.172 56.400 -0.023 0.000 0.795 94 E CB 1.105 30.829 29.700 0.041 0.000 1.221 94 E HN 0.350 nan 8.360 nan 0.000 0.428 95 G N 2.087 110.725 108.800 -0.271 0.000 2.231 95 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.206 95 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.206 95 G C 0.683 175.574 174.900 -0.016 0.000 0.996 95 G CA 0.231 45.343 45.100 0.020 0.000 0.645 95 G HN 0.799 nan 8.290 nan 0.000 0.498 96 W N 1.008 121.960 121.300 -0.579 0.000 2.863 96 W HA 0.381 5.041 4.660 -0.000 0.000 0.258 96 W C 1.167 177.467 176.519 -0.365 0.000 1.298 96 W CA 0.909 57.735 57.345 -0.865 0.000 1.451 96 W CB -0.344 27.889 29.460 -2.045 0.000 1.107 96 W HN 0.302 nan 8.180 nan 0.000 0.641 97 E N 1.767 121.392 120.200 -0.959 0.000 2.130 97 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 97 E C -0.666 175.710 176.600 -0.373 0.000 0.998 97 E CA 2.102 58.027 56.400 -0.791 0.000 0.806 97 E CB -1.625 27.519 29.700 -0.925 0.000 0.738 97 E HN 0.207 nan 8.360 nan 0.000 0.459 98 P HA -0.123 nan 4.420 nan 0.000 0.222 98 P C 0.152 177.098 177.300 -0.589 0.000 1.147 98 P CA 1.054 63.830 63.100 -0.541 0.000 0.790 98 P CB 0.069 31.325 31.700 -0.741 0.000 0.780 99 Y N -1.556 118.723 120.300 -0.035 0.000 2.457 99 Y HA 0.400 4.950 4.550 -0.000 0.000 0.263 99 Y C 1.355 177.261 175.900 0.010 0.000 1.164 99 Y CA -0.542 57.562 58.100 0.006 0.000 1.274 99 Y CB -0.645 37.845 38.460 0.050 0.000 1.097 99 Y HN -0.189 nan 8.280 nan 0.000 0.523 100 A N 0.829 123.711 122.820 0.102 0.000 3.063 100 A HA 0.225 4.545 4.320 -0.000 0.000 0.263 100 A C 1.306 178.894 177.584 0.007 0.000 1.736 100 A CA 0.487 52.599 52.037 0.124 0.000 1.408 100 A CB -1.072 18.098 19.000 0.282 0.000 1.108 100 A HN 0.408 nan 8.150 nan 0.000 0.621 101 T N -2.532 112.003 114.554 -0.031 0.000 3.001 101 T HA 0.160 4.510 4.350 -0.000 0.000 0.251 101 T C 0.516 175.122 174.700 -0.158 0.000 1.040 101 T CA 0.174 62.228 62.100 -0.077 0.000 0.985 101 T CB -0.067 68.778 68.868 -0.037 0.000 1.011 101 T HN 0.593 nan 8.240 nan 0.000 0.509 102 E N 0.703 120.736 120.200 -0.278 0.000 2.259 102 E HA 0.324 4.674 4.350 -0.000 0.000 0.281 102 E C 0.349 176.498 176.600 -0.752 0.000 1.027 102 E CA -0.476 55.667 56.400 -0.429 0.000 0.838 102 E CB 0.979 30.462 29.700 -0.361 0.000 1.066 102 E HN -0.043 nan 8.360 nan 0.000 0.401 103 K N 2.340 122.507 120.400 -0.389 0.000 2.244 103 K HA 0.032 4.351 4.320 -0.000 0.000 0.200 103 K C -0.167 176.393 176.600 -0.067 0.000 1.052 103 K CA 0.375 56.510 56.287 -0.255 0.000 0.980 103 K CB 0.216 32.647 32.500 -0.116 0.000 0.838 103 K HN 0.638 nan 8.250 nan 0.000 0.481 104 E N 1.232 121.421 120.200 -0.020 0.000 2.384 104 E HA -0.024 4.326 4.350 -0.000 0.000 0.266 104 E C -0.666 176.071 176.600 0.229 0.000 1.012 104 E CA -0.121 56.332 56.400 0.087 0.000 0.901 104 E CB 0.715 30.450 29.700 0.057 0.000 0.967 104 E HN 0.044 nan 8.360 nan 0.000 0.435 105 E N 4.365 124.692 120.200 0.211 0.000 2.200 105 E HA 0.186 4.536 4.350 -0.000 0.000 0.283 105 E C -1.911 174.788 176.600 0.164 0.000 1.015 105 E CA -2.644 53.895 56.400 0.232 0.000 0.819 105 E CB 0.757 30.601 29.700 0.239 0.000 1.081 105 E HN 0.453 nan 8.360 nan 0.000 0.397 106 P HA 0.042 nan 4.420 nan 0.000 0.269 106 P C -1.152 176.196 177.300 0.080 0.000 1.215 106 P CA 0.012 63.180 63.100 0.113 0.000 0.780 106 P CB 0.610 32.379 31.700 0.115 0.000 0.898 107 K N 2.359 122.796 120.400 0.061 0.000 2.606 107 K HA 0.359 4.679 4.320 -0.000 0.000 0.196 107 K C -2.218 174.404 176.600 0.037 0.000 1.048 107 K CA -1.379 54.934 56.287 0.044 0.000 1.017 107 K CB 0.482 33.005 32.500 0.039 0.000 1.413 107 K HN 0.398 nan 8.250 nan 0.000 0.568 108 P HA 0.023 nan 4.420 nan 0.000 0.269 108 P C -0.575 176.739 177.300 0.023 0.000 1.215 108 P CA -0.210 62.908 63.100 0.029 0.000 0.780 108 P CB 0.703 32.419 31.700 0.026 0.000 0.898 109 E N 1.379 121.591 120.200 0.020 0.000 2.259 109 E HA 0.153 4.502 4.350 -0.000 0.000 0.281 109 E C -0.132 176.478 176.600 0.016 0.000 1.027 109 E CA -0.590 55.820 56.400 0.017 0.000 0.838 109 E CB 0.653 30.363 29.700 0.015 0.000 1.066 109 E HN 0.251 nan 8.360 nan 0.000 0.401 110 R N 2.196 122.705 120.500 0.015 0.000 2.501 110 R HA -0.041 4.299 4.340 -0.000 0.000 0.319 110 R C 0.558 176.869 176.300 0.019 0.000 0.913 110 R CA 0.307 56.417 56.100 0.017 0.000 1.104 110 R CB -0.511 29.797 30.300 0.013 0.000 0.901 110 R HN 0.546 nan 8.270 nan 0.000 0.407 111 T N -0.337 114.232 114.554 0.025 0.000 2.726 111 T HA 0.066 4.416 4.350 -0.000 0.000 0.294 111 T C 0.747 175.464 174.700 0.028 0.000 1.013 111 T CA -0.612 61.502 62.100 0.024 0.000 0.996 111 T CB 0.968 69.850 68.868 0.024 0.000 1.016 111 T HN 0.572 nan 8.240 nan 0.000 0.529 112 E N -0.574 119.641 120.200 0.025 0.000 2.558 112 E HA 0.268 4.618 4.350 -0.000 0.000 0.205 112 E C 0.221 176.841 176.600 0.032 0.000 1.006 112 E CA -0.331 56.083 56.400 0.023 0.000 0.961 112 E CB 0.979 30.687 29.700 0.014 0.000 1.044 112 E HN 0.441 nan 8.360 nan 0.000 0.465 113 V N 1.406 121.350 119.914 0.050 0.000 2.901 113 V HA 0.008 4.128 4.120 -0.000 0.000 0.307 113 V C -0.159 175.989 176.094 0.090 0.000 1.084 113 V CA 0.302 62.645 62.300 0.072 0.000 1.184 113 V CB 1.099 32.978 31.823 0.095 0.000 0.941 113 V HN -0.117 nan 8.190 nan 0.000 0.493 114 V N 6.488 126.451 119.914 0.082 0.000 2.531 114 V HA 0.687 4.807 4.120 -0.000 0.000 0.301 114 V C 0.378 176.516 176.094 0.073 0.000 1.034 114 V CA -0.334 61.995 62.300 0.049 0.000 0.865 114 V CB 1.385 33.215 31.823 0.012 0.000 0.995 114 V HN 1.227 nan 8.190 nan 0.000 0.424 115 A N 3.917 126.747 122.820 0.017 0.000 2.445 115 A HA 0.660 4.980 4.320 -0.000 0.000 0.242 115 A C -0.050 177.525 177.584 -0.015 0.000 1.075 115 A CA 0.002 52.047 52.037 0.014 0.000 0.777 115 A CB 0.369 19.205 19.000 -0.274 0.000 1.013 115 A HN 0.745 nan 8.150 nan 0.000 0.493 116 K N 2.347 122.746 120.400 -0.003 0.000 2.640 116 K HA 0.439 4.759 4.320 -0.000 0.000 0.245 116 K C -1.076 175.488 176.600 -0.059 0.000 0.962 116 K CA -0.211 56.057 56.287 -0.031 0.000 0.896 116 K CB 0.566 33.051 32.500 -0.025 0.000 1.147 116 K HN 0.630 nan 8.250 nan 0.000 0.445 117 L N 4.026 125.211 121.223 -0.064 0.000 2.540 117 L HA 0.132 4.472 4.340 -0.000 0.000 0.276 117 L C 0.686 177.494 176.870 -0.103 0.000 1.212 117 L CA 0.354 55.145 54.840 -0.082 0.000 0.893 117 L CB 0.391 42.421 42.059 -0.048 0.000 1.138 117 L HN 0.535 nan 8.230 nan 0.000 0.491 118 R N 3.414 123.804 120.500 -0.184 0.000 3.235 118 R HA 0.096 4.436 4.340 -0.000 0.000 0.232 118 R C 1.046 177.312 176.300 -0.058 0.000 1.475 118 R CA -0.556 55.417 56.100 -0.212 0.000 1.405 118 R CB 0.168 30.121 30.300 -0.579 0.000 1.266 118 R HN 0.514 nan 8.270 nan 0.000 0.650 119 R N 1.193 121.699 120.500 0.009 0.000 2.170 119 R HA -0.166 4.174 4.340 -0.000 0.000 0.242 119 R C 1.073 177.464 176.300 0.151 0.000 1.145 119 R CA 1.486 57.631 56.100 0.074 0.000 0.984 119 R CB -0.096 30.239 30.300 0.058 0.000 0.869 119 R HN 0.686 nan 8.270 nan 0.000 0.455 120 D N -1.345 119.160 120.400 0.175 0.000 2.263 120 D HA -0.199 4.441 4.640 -0.000 0.000 0.208 120 D C 1.335 177.896 176.300 0.434 0.000 0.971 120 D CA 0.668 54.825 54.000 0.262 0.000 0.867 120 D CB -0.433 40.516 40.800 0.248 0.000 0.929 120 D HN 0.210 nan 8.370 nan 0.000 0.492 121 W N 0.906 122.292 121.300 0.142 0.000 2.770 121 W HA 0.304 4.964 4.660 -0.001 0.000 0.256 121 W C 0.737 177.397 176.519 0.236 0.000 1.291 121 W CA -0.419 57.069 57.345 0.239 0.000 1.396 121 W CB -0.362 29.126 29.460 0.046 0.000 1.114 121 W HN -0.031 nan 8.180 nan 0.000 0.637 122 L N -0.009 121.448 121.223 0.391 0.000 2.334 122 L HA 0.595 4.935 4.340 -0.000 0.000 0.270 122 L C -0.819 176.185 176.870 0.223 0.000 1.018 122 L CA -0.832 54.193 54.840 0.308 0.000 0.811 122 L CB 1.234 43.444 42.059 0.251 0.000 1.271 122 L HN -0.290 nan 8.230 nan 0.000 0.443 123 L N 3.028 124.374 121.223 0.205 0.000 2.356 123 L HA 0.530 4.870 4.340 -0.000 0.000 0.277 123 L C -0.032 176.953 176.870 0.192 0.000 0.996 123 L CA -0.642 54.294 54.840 0.160 0.000 0.822 123 L CB 2.025 44.153 42.059 0.116 0.000 1.256 123 L HN 0.800 nan 8.230 nan 0.000 0.413 124 T N -0.816 113.805 114.554 0.111 0.000 2.824 124 T HA 0.432 4.782 4.350 -0.000 0.000 0.277 124 T C 1.247 175.917 174.700 -0.049 0.000 0.975 124 T CA -0.013 62.164 62.100 0.128 0.000 0.966 124 T CB 1.683 70.602 68.868 0.085 0.000 1.054 124 T HN 0.582 nan 8.240 nan 0.000 0.533 125 A N 0.484 123.314 122.820 0.016 0.000 1.908 125 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 125 A C 1.931 179.468 177.584 -0.078 0.000 1.181 125 A CA 2.100 54.063 52.037 -0.123 0.000 0.627 125 A CB -1.387 17.664 19.000 0.084 0.000 0.818 125 A HN 0.959 nan 8.150 nan 0.000 0.445 126 D N -0.698 119.679 120.400 -0.039 0.000 2.144 126 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 126 D C 2.008 178.303 176.300 -0.008 0.000 0.984 126 D CA 1.534 55.520 54.000 -0.023 0.000 0.834 126 D CB -0.090 40.700 40.800 -0.017 0.000 0.955 126 D HN 0.664 nan 8.370 nan 0.000 0.465 127 E N 0.022 120.213 120.200 -0.016 0.000 2.107 127 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 127 E C 2.089 178.694 176.600 0.009 0.000 0.982 127 E CA 0.778 57.185 56.400 0.012 0.000 0.809 127 E CB -0.026 29.699 29.700 0.041 0.000 0.756 127 E HN 0.235 nan 8.360 nan 0.000 0.459 128 A N 1.507 124.254 122.820 -0.122 0.000 1.902 128 A HA -0.090 4.229 4.320 -0.000 0.000 0.217 128 A C 2.397 179.944 177.584 -0.062 0.000 1.181 128 A CA 1.540 53.456 52.037 -0.202 0.000 0.623 128 A CB -0.639 17.927 19.000 -0.724 0.000 0.818 128 A HN 0.284 nan 8.150 nan 0.000 0.443 129 A N -0.333 122.525 122.820 0.063 0.000 2.024 129 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 129 A C 2.097 179.744 177.584 0.104 0.000 1.164 129 A CA 1.512 53.666 52.037 0.195 0.000 0.643 129 A CB -0.330 18.819 19.000 0.249 0.000 0.806 129 A HN 0.561 nan 8.150 nan 0.000 0.451 130 R N -1.547 118.995 120.500 0.070 0.000 2.362 130 R HA 0.115 4.455 4.340 -0.000 0.000 0.227 130 R C 0.114 176.443 176.300 0.050 0.000 0.905 130 R CA -0.300 55.829 56.100 0.048 0.000 1.067 130 R CB 0.114 30.426 30.300 0.021 0.000 1.078 130 R HN 0.521 nan 8.270 nan 0.000 0.516 131 H N 2.952 122.017 119.070 -0.009 0.000 2.722 131 H HA 0.079 4.636 4.556 0.000 0.000 0.328 131 H C -1.339 173.993 175.328 0.008 0.000 1.067 131 H CA -1.583 54.464 56.048 -0.001 0.000 1.447 131 H CB 1.588 31.345 29.762 -0.009 0.000 1.469 131 H HN -0.033 nan 8.280 nan 0.000 0.544 132 P HA -0.037 nan 4.420 nan 0.000 0.225 132 P C -0.024 177.404 177.300 0.212 0.000 1.156 132 P CA 0.373 63.542 63.100 0.114 0.000 0.787 132 P CB 0.771 32.476 31.700 0.009 0.000 0.802 133 L N 0.139 121.633 121.223 0.453 0.000 2.529 133 L HA 0.401 4.740 4.340 -0.000 0.000 0.258 133 L C -1.365 175.530 176.870 0.042 0.000 1.032 133 L CA -0.752 54.224 54.840 0.227 0.000 0.899 133 L CB 0.786 42.955 42.059 0.183 0.000 1.174 133 L HN -0.220 nan 8.230 nan 0.000 0.458 134 L N 5.105 126.340 121.223 0.020 0.000 2.287 134 L HA 0.522 4.862 4.340 -0.000 0.000 0.287 134 L C -0.764 176.142 176.870 0.061 0.000 1.022 134 L CA -0.548 54.276 54.840 -0.025 0.000 0.814 134 L CB 1.607 43.696 42.059 0.051 0.000 1.217 134 L HN 0.498 nan 8.230 nan 0.000 0.420 135 L N 3.545 124.773 121.223 0.009 0.000 2.272 135 L HA 0.339 4.679 4.340 -0.000 0.000 0.289 135 L C -0.211 176.538 176.870 -0.200 0.000 1.032 135 L CA -0.531 54.287 54.840 -0.036 0.000 0.810 135 L CB 1.529 43.589 42.059 0.002 0.000 1.205 135 L HN 0.488 nan 8.230 nan 0.000 0.422 136 D N 2.991 123.207 120.400 -0.307 0.000 2.347 136 D HA 0.125 4.764 4.640 -0.000 0.000 0.235 136 D C 0.645 176.725 176.300 -0.366 0.000 1.149 136 D CA -0.345 53.243 54.000 -0.687 0.000 0.850 136 D CB 1.941 42.565 40.800 -0.293 0.000 1.061 136 D HN 0.335 nan 8.370 nan 0.000 0.487 137 V N 2.153 121.859 119.914 -0.346 0.000 3.577 137 V HA 0.291 4.410 4.120 -0.000 0.000 0.294 137 V C 0.971 176.999 176.094 -0.111 0.000 1.317 137 V CA -0.223 61.978 62.300 -0.165 0.000 1.169 137 V CB -0.753 30.949 31.823 -0.202 0.000 1.011 137 V HN 0.252 nan 8.190 nan 0.000 0.426 138 R N 1.437 121.864 120.500 -0.121 0.000 2.668 138 R HA 0.475 4.815 4.340 -0.000 0.000 0.268 138 R C 0.876 177.169 176.300 -0.012 0.000 1.232 138 R CA 0.362 56.439 56.100 -0.037 0.000 1.166 138 R CB 0.302 30.605 30.300 0.006 0.000 1.179 138 R HN 0.608 nan 8.270 nan 0.000 0.606 139 S N 0.061 115.773 115.700 0.019 0.000 2.600 139 S HA 0.107 4.577 4.470 -0.000 0.000 0.265 139 S C -1.936 172.698 174.600 0.056 0.000 1.325 139 S CA -1.181 57.032 58.200 0.022 0.000 1.002 139 S CB 1.113 64.329 63.200 0.026 0.000 0.921 139 S HN 0.284 nan 8.310 nan 0.000 0.554 140 P HA -0.074 nan 4.420 nan 0.000 0.216 140 P C 1.021 178.412 177.300 0.152 0.000 1.150 140 P CA 1.191 64.345 63.100 0.090 0.000 0.837 140 P CB 0.005 31.729 31.700 0.040 0.000 0.786 141 E N -0.381 119.876 120.200 0.096 0.000 2.110 141 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 141 E C 1.887 178.547 176.600 0.099 0.000 0.988 141 E CA 1.181 57.633 56.400 0.085 0.000 0.804 141 E CB -0.662 29.070 29.700 0.054 0.000 0.745 141 E HN 0.419 nan 8.360 nan 0.000 0.458 142 E N -0.532 119.733 120.200 0.110 0.000 2.072 142 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 142 E C 1.705 178.393 176.600 0.148 0.000 0.982 142 E CA 0.567 57.035 56.400 0.114 0.000 0.803 142 E CB -0.193 29.566 29.700 0.098 0.000 0.755 142 E HN 0.200 nan 8.360 nan 0.000 0.453 143 F N 2.109 122.068 119.950 0.014 0.000 2.161 143 F HA -0.209 4.318 4.527 -0.001 0.000 0.300 143 F C 1.944 177.759 175.800 0.025 0.000 1.089 143 F CA 1.597 59.604 58.000 0.012 0.000 1.282 143 F CB 0.063 39.058 39.000 -0.009 0.000 1.010 143 F HN -0.071 nan 8.300 nan 0.000 0.485 144 Q N -0.365 119.480 119.800 0.075 0.000 2.451 144 Q HA 0.150 4.489 4.340 -0.000 0.000 0.206 144 Q C 1.534 177.512 176.000 -0.035 0.000 0.947 144 Q CA 0.567 56.358 55.803 -0.020 0.000 0.937 144 Q CB -0.012 28.769 28.738 0.072 0.000 1.025 144 Q HN 0.603 nan 8.270 nan 0.000 0.511 145 G N 1.419 110.216 108.800 -0.005 0.000 2.148 145 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.254 145 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.254 145 G C 0.712 175.646 174.900 0.055 0.000 0.981 145 G CA 0.606 45.715 45.100 0.014 0.000 0.670 145 G HN 0.302 nan 8.290 nan 0.000 0.528 146 K N -0.686 119.752 120.400 0.063 0.000 2.217 146 K HA 0.284 4.604 4.320 -0.000 0.000 0.202 146 K C 1.321 177.978 176.600 0.096 0.000 1.051 146 K CA 1.505 57.833 56.287 0.068 0.000 0.952 146 K CB 0.169 32.701 32.500 0.053 0.000 0.736 146 K HN 0.967 nan 8.250 nan 0.000 0.453 147 V N -1.547 118.434 119.914 0.112 0.000 3.130 147 V HA 0.527 4.646 4.120 -0.000 0.000 0.310 147 V C -1.113 175.084 176.094 0.172 0.000 1.158 147 V CA -1.062 61.295 62.300 0.096 0.000 1.029 147 V CB 2.108 33.941 31.823 0.015 0.000 1.057 147 V HN 0.294 nan 8.190 nan 0.000 0.436 148 H N 0.010 119.078 119.070 -0.003 0.000 3.068 148 H HA 0.639 5.195 4.556 -0.000 0.000 0.342 148 H C -3.299 172.003 175.328 -0.044 0.000 1.284 148 H CA -1.348 54.692 56.048 -0.013 0.000 1.181 148 H CB 1.159 30.930 29.762 0.015 0.000 1.898 148 H HN 0.703 nan 8.280 nan 0.000 0.540 149 P HA 0.124 nan 4.420 nan 0.000 0.272 149 P C -1.944 175.324 177.300 -0.053 0.000 1.223 149 P CA -1.240 61.758 63.100 -0.169 0.000 0.784 149 P CB 1.095 32.574 31.700 -0.369 0.000 0.923 150 P HA -0.122 nan 4.420 nan 0.000 0.221 150 P C 1.233 178.596 177.300 0.105 0.000 1.145 150 P CA 0.989 64.094 63.100 0.009 0.000 0.795 150 P CB -0.322 31.370 31.700 -0.014 0.000 0.775 151 C N -2.718 116.670 119.300 0.146 0.000 2.522 151 C HA 0.244 4.703 4.460 -0.000 0.000 0.271 151 C C 1.366 176.522 174.990 0.276 0.000 1.425 151 C CA -0.921 58.240 59.018 0.239 0.000 1.751 151 C CB -2.144 25.788 27.740 0.321 0.000 1.775 151 C HN 0.147 nan 8.230 nan 0.000 0.557 152 C N 1.175 120.630 119.300 0.258 0.000 2.399 152 C HA 0.495 4.955 4.460 -0.000 0.000 0.348 152 C C -0.694 174.378 174.990 0.137 0.000 1.183 152 C CA -0.567 58.559 59.018 0.181 0.000 2.023 152 C CB 1.367 29.249 27.740 0.237 0.000 2.361 152 C HN 0.270 nan 8.230 nan 0.000 0.521 153 P HA -0.038 nan 4.420 nan 0.000 0.217 153 P C -0.025 177.156 177.300 -0.198 0.000 1.151 153 P CA 1.255 64.330 63.100 -0.043 0.000 0.828 153 P CB 0.182 31.853 31.700 -0.050 0.000 0.788 154 R N -3.535 116.718 120.500 -0.412 0.000 2.764 154 R HA 0.603 4.942 4.340 -0.000 0.000 0.276 154 R C -0.584 175.301 176.300 -0.691 0.000 1.021 154 R CA -0.979 54.661 56.100 -0.766 0.000 0.870 154 R CB -0.028 30.091 30.300 -0.303 0.000 1.293 154 R HN -0.135 nan 8.270 nan 0.000 0.469 155 G N -0.788 107.748 108.800 -0.440 0.000 2.420 155 G HA2 0.602 4.562 3.960 -0.000 0.000 0.284 155 G HA3 0.602 4.562 3.960 -0.000 0.000 0.284 155 G C -0.272 174.599 174.900 -0.048 0.000 1.177 155 G CA -0.091 44.961 45.100 -0.081 0.000 0.841 155 G HN 0.874 nan 8.290 nan 0.000 0.527 156 G N 0.370 109.168 108.800 -0.004 0.000 2.313 156 G HA2 0.627 4.587 3.960 -0.000 0.000 0.296 156 G HA3 0.627 4.587 3.960 -0.000 0.000 0.296 156 G C -1.056 173.828 174.900 -0.026 0.000 1.356 156 G CA -0.691 44.390 45.100 -0.030 0.000 0.833 156 G HN 1.086 nan 8.290 nan 0.000 0.552 157 R N -1.166 119.277 120.500 -0.095 0.000 2.799 157 R HA 0.770 5.109 4.340 -0.000 0.000 0.270 157 R C -0.823 175.363 176.300 -0.189 0.000 1.010 157 R CA -1.116 54.929 56.100 -0.092 0.000 0.916 157 R CB 1.456 31.584 30.300 -0.286 0.000 1.228 157 R HN 0.426 nan 8.270 nan 0.000 0.469 158 I N 2.191 122.576 120.570 -0.308 0.000 2.533 158 I HA 0.165 4.335 4.170 -0.000 0.000 0.284 158 I C -1.920 174.051 176.117 -0.243 0.000 1.109 158 I CA -2.069 58.857 61.300 -0.623 0.000 1.412 158 I CB 0.986 38.310 38.000 -1.125 0.000 1.396 158 I HN 0.359 nan 8.210 nan 0.000 0.543 159 P HA 0.024 nan 4.420 nan 0.000 0.265 159 P C 0.753 178.043 177.300 -0.017 0.000 1.193 159 P CA 0.644 63.720 63.100 -0.039 0.000 0.765 159 P CB 0.599 32.316 31.700 0.028 0.000 0.823 160 G N 1.760 110.570 108.800 0.017 0.000 2.199 160 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.254 160 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.254 160 G C 0.413 175.371 174.900 0.097 0.000 0.982 160 G CA 0.288 45.420 45.100 0.053 0.000 0.632 160 G HN 0.786 nan 8.290 nan 0.000 0.529 161 S N 0.225 116.004 115.700 0.131 0.000 2.593 161 S HA 0.698 5.168 4.470 -0.000 0.000 0.269 161 S C -0.018 174.778 174.600 0.327 0.000 1.334 161 S CA -0.164 58.176 58.200 0.233 0.000 1.015 161 S CB 1.869 65.291 63.200 0.370 0.000 0.912 161 S HN 0.331 nan 8.310 nan 0.000 0.541 162 K N 1.657 122.171 120.400 0.190 0.000 2.259 162 K HA 0.346 4.666 4.320 -0.000 0.000 0.252 162 K C -0.617 175.828 176.600 -0.258 0.000 0.936 162 K CA -0.480 55.821 56.287 0.024 0.000 0.810 162 K CB 1.280 33.775 32.500 -0.007 0.000 1.143 162 K HN 0.826 nan 8.250 nan 0.000 0.427 163 N N 1.008 119.241 118.700 -0.778 0.000 2.458 163 N HA 0.275 5.015 4.740 -0.000 0.000 0.270 163 N C -1.119 174.152 175.510 -0.399 0.000 1.102 163 N CA -0.122 52.382 53.050 -0.910 0.000 0.967 163 N CB 0.566 38.126 38.487 -1.545 0.000 1.078 163 N HN 0.555 nan 8.380 nan 0.000 0.471 164 A N 4.976 127.660 122.820 -0.227 0.000 3.082 164 A HA 0.359 4.679 4.320 -0.000 0.000 0.328 164 A C -2.576 175.035 177.584 0.045 0.000 1.089 164 A CA -1.251 50.740 52.037 -0.077 0.000 0.802 164 A CB 0.682 19.706 19.000 0.040 0.000 1.138 164 A HN 0.526 nan 8.150 nan 0.000 0.474 165 P HA -0.058 nan 4.420 nan 0.000 0.263 165 P C 1.345 178.730 177.300 0.143 0.000 1.175 165 P CA -0.028 63.081 63.100 0.015 0.000 0.761 165 P CB 0.629 32.313 31.700 -0.027 0.000 0.794 166 L N 4.603 125.908 121.223 0.136 0.000 2.034 166 L HA -0.308 4.032 4.340 -0.000 0.000 0.217 166 L C 1.821 178.836 176.870 0.242 0.000 1.077 166 L CA 2.158 57.118 54.840 0.199 0.000 0.769 166 L CB -1.093 41.004 42.059 0.062 0.000 0.890 166 L HN 0.299 nan 8.230 nan 0.000 0.435 167 E N -0.087 120.182 120.200 0.114 0.000 2.136 167 E HA -0.271 4.079 4.350 -0.000 0.000 0.202 167 E C 2.162 178.788 176.600 0.043 0.000 1.019 167 E CA 2.027 58.468 56.400 0.068 0.000 0.819 167 E CB -0.676 29.039 29.700 0.025 0.000 0.739 167 E HN 0.590 nan 8.360 nan 0.000 0.458 168 L N -0.689 120.524 121.223 -0.016 0.000 2.081 168 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 168 L C 1.991 178.719 176.870 -0.237 0.000 1.080 168 L CA 1.040 55.774 54.840 -0.176 0.000 0.754 168 L CB -0.430 41.424 42.059 -0.341 0.000 0.893 168 L HN 0.128 nan 8.230 nan 0.000 0.433 169 F N -0.377 119.558 119.950 -0.026 0.000 2.604 169 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 169 F C 1.961 177.762 175.800 0.002 0.000 1.131 169 F CA 0.610 58.601 58.000 -0.015 0.000 1.457 169 F CB -0.343 38.649 39.000 -0.014 0.000 1.095 169 F HN -0.002 nan 8.300 nan 0.000 0.574 170 L N -1.521 119.779 121.223 0.129 0.000 2.554 170 L HA 0.045 4.385 4.340 -0.000 0.000 0.226 170 L C 0.487 177.385 176.870 0.046 0.000 1.137 170 L CA 0.451 55.345 54.840 0.091 0.000 0.863 170 L CB -0.337 41.768 42.059 0.076 0.000 0.985 170 L HN -0.134 nan 8.230 nan 0.000 0.451 171 S N 0.421 116.126 115.700 0.009 0.000 2.080 171 S HA 0.230 4.700 4.470 -0.000 0.000 0.162 171 S C -1.432 173.151 174.600 -0.028 0.000 1.618 171 S CA -0.844 57.349 58.200 -0.011 0.000 1.200 171 S CB 0.843 64.025 63.200 -0.031 0.000 1.135 171 S HN 0.069 nan 8.310 nan 0.000 0.455 172 P HA -0.180 nan 4.420 nan 0.000 0.216 172 P C 0.357 177.647 177.300 -0.017 0.000 1.150 172 P CA 0.803 63.903 63.100 -0.001 0.000 0.843 172 P CB 0.128 31.847 31.700 0.031 0.000 0.787 173 E N 0.208 120.400 120.200 -0.013 0.000 2.406 173 E HA 0.230 4.579 4.350 -0.000 0.000 0.258 173 E C 0.908 177.490 176.600 -0.031 0.000 1.043 173 E CA 0.539 56.930 56.400 -0.016 0.000 0.929 173 E CB -0.734 28.960 29.700 -0.010 0.000 0.969 173 E HN 0.300 nan 8.360 nan 0.000 0.462 174 G N 3.874 112.655 108.800 -0.032 0.000 2.162 174 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.260 174 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.260 174 G C 0.575 175.437 174.900 -0.064 0.000 0.976 174 G CA 0.432 45.507 45.100 -0.042 0.000 0.655 174 G HN 0.586 nan 8.290 nan 0.000 0.533 175 L N 0.490 121.666 121.223 -0.078 0.000 1.994 175 L HA 0.149 4.489 4.340 -0.000 0.000 0.208 175 L C 2.809 179.606 176.870 -0.123 0.000 1.071 175 L CA 2.533 57.296 54.840 -0.130 0.000 0.745 175 L CB -0.539 41.429 42.059 -0.152 0.000 0.892 175 L HN 0.379 nan 8.230 nan 0.000 0.431 176 L N -0.773 120.403 121.223 -0.078 0.000 2.127 176 L HA -0.227 4.113 4.340 -0.000 0.000 0.211 176 L C 2.459 179.296 176.870 -0.056 0.000 1.089 176 L CA 1.347 56.152 54.840 -0.058 0.000 0.757 176 L CB -0.782 41.258 42.059 -0.032 0.000 0.899 176 L HN 0.331 nan 8.230 nan 0.000 0.434 177 E N 0.135 120.303 120.200 -0.054 0.000 2.047 177 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 177 E C 2.287 178.852 176.600 -0.058 0.000 0.987 177 E CA 0.920 57.292 56.400 -0.046 0.000 0.799 177 E CB -0.119 29.558 29.700 -0.039 0.000 0.752 177 E HN 0.305 nan 8.360 nan 0.000 0.449 178 R N 0.092 120.546 120.500 -0.077 0.000 2.152 178 R HA -0.010 4.330 4.340 -0.000 0.000 0.232 178 R C 1.938 178.178 176.300 -0.099 0.000 1.117 178 R CA 0.816 56.863 56.100 -0.088 0.000 0.981 178 R CB -0.162 30.073 30.300 -0.108 0.000 0.870 178 R HN 0.208 nan 8.270 nan 0.000 0.451 179 L N -0.865 120.293 121.223 -0.110 0.000 2.529 179 L HA 0.189 4.529 4.340 -0.000 0.000 0.223 179 L C 1.000 177.834 176.870 -0.060 0.000 1.113 179 L CA 0.303 55.081 54.840 -0.104 0.000 0.861 179 L CB 0.239 42.219 42.059 -0.131 0.000 1.012 179 L HN 0.384 nan 8.230 nan 0.000 0.461 180 G N 1.073 109.844 108.800 -0.049 0.000 2.198 180 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.257 180 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.257 180 G C -0.031 174.859 174.900 -0.018 0.000 1.042 180 G CA 0.164 45.247 45.100 -0.029 0.000 0.791 180 G HN 0.231 nan 8.290 nan 0.000 0.502 181 L N -1.083 120.128 121.223 -0.020 0.000 2.299 181 L HA 0.905 5.245 4.340 -0.000 0.000 0.268 181 L C 0.516 177.381 176.870 -0.008 0.000 1.012 181 L CA -1.147 53.689 54.840 -0.006 0.000 0.816 181 L CB 1.702 43.760 42.059 -0.001 0.000 1.355 181 L HN 0.516 nan 8.230 nan 0.000 0.457 182 Q N -1.172 118.627 119.800 -0.002 0.000 2.522 182 Q HA 0.495 4.835 4.340 -0.000 0.000 0.285 182 Q C -2.914 173.085 176.000 -0.002 0.000 0.982 182 Q CA -2.087 53.714 55.803 -0.004 0.000 0.805 182 Q CB 1.546 30.283 28.738 -0.002 0.000 1.457 182 Q HN 0.162 nan 8.270 nan 0.000 0.394 183 P HA 0.007 nan 4.420 nan 0.000 0.264 183 P C 0.696 177.996 177.300 -0.001 0.000 1.179 183 P CA 2.271 65.368 63.100 -0.005 0.000 0.763 183 P CB 0.277 31.974 31.700 -0.004 0.000 0.806 184 G N 1.143 109.941 108.800 -0.002 0.000 2.225 184 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.254 184 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.254 184 G C 0.320 175.226 174.900 0.010 0.000 0.988 184 G CA 0.149 45.251 45.100 0.004 0.000 0.625 184 G HN 0.687 nan 8.290 nan 0.000 0.527 185 Q N 1.071 120.878 119.800 0.012 0.000 2.332 185 Q HA 0.384 4.723 4.340 -0.000 0.000 0.263 185 Q C -0.192 175.833 176.000 0.043 0.000 0.979 185 Q CA -0.190 55.628 55.803 0.025 0.000 0.885 185 Q CB 0.375 29.128 28.738 0.026 0.000 1.218 185 Q HN 0.332 nan 8.270 nan 0.000 0.405 186 E N 3.014 123.252 120.200 0.063 0.000 2.257 186 E HA 0.202 4.552 4.350 -0.000 0.000 0.278 186 E C -1.117 175.616 176.600 0.220 0.000 1.049 186 E CA -0.077 56.394 56.400 0.118 0.000 0.876 186 E CB 1.187 30.927 29.700 0.067 0.000 1.035 186 E HN 0.342 nan 8.360 nan 0.000 0.419 187 V N 1.806 121.833 119.914 0.189 0.000 2.686 187 V HA 0.564 4.684 4.120 -0.000 0.000 0.306 187 V C 0.399 176.454 176.094 -0.064 0.000 1.065 187 V CA -1.038 61.320 62.300 0.096 0.000 0.894 187 V CB 2.271 34.120 31.823 0.043 0.000 1.004 187 V HN 0.694 nan 8.190 nan 0.000 0.424 188 G N 2.211 110.751 108.800 -0.433 0.000 2.400 188 G HA2 0.751 4.710 3.960 -0.000 0.000 0.333 188 G HA3 0.751 4.710 3.960 -0.000 0.000 0.333 188 G C -0.784 174.017 174.900 -0.165 0.000 1.143 188 G CA -0.586 44.267 45.100 -0.410 0.000 0.914 188 G HN 1.117 nan 8.290 nan 0.000 0.480 189 V N -0.363 119.511 119.914 -0.066 0.000 2.789 189 V HA 0.912 5.032 4.120 -0.000 0.000 0.311 189 V C -0.897 175.225 176.094 0.046 0.000 1.073 189 V CA -1.240 61.022 62.300 -0.063 0.000 0.921 189 V CB 0.850 32.568 31.823 -0.175 0.000 1.009 189 V HN 1.179 nan 8.190 nan 0.000 0.426 190 Y N 1.910 122.156 120.300 -0.089 0.000 2.670 190 Y HA 0.908 5.458 4.550 -0.000 0.000 0.334 190 Y C -0.131 175.723 175.900 -0.076 0.000 1.185 190 Y CA -0.234 57.822 58.100 -0.072 0.000 1.053 190 Y CB 1.098 39.602 38.460 0.073 0.000 1.298 190 Y HN 1.207 nan 8.280 nan 0.000 0.459 191 C N -1.322 118.008 119.300 0.050 0.000 3.681 191 C HA 0.373 4.833 4.460 -0.000 0.000 0.318 191 C C 1.134 176.227 174.990 0.172 0.000 5.286 191 C CA 0.383 59.401 59.018 0.000 0.000 1.515 191 C CB 0.443 28.146 27.740 -0.062 0.000 6.104 191 C HN 1.154 nan 8.230 nan 0.000 0.470 192 H N 1.377 120.468 119.070 0.035 0.000 2.329 192 H HA 0.076 4.632 4.556 -0.000 0.000 0.306 192 H C 1.355 176.700 175.328 0.029 0.000 1.062 192 H CA 2.185 58.274 56.048 0.067 0.000 1.364 192 H CB 0.283 30.083 29.762 0.064 0.000 1.409 192 H HN 0.814 nan 8.280 nan 0.000 0.519 193 S N -1.477 114.116 115.700 -0.178 0.000 3.021 193 S HA 0.315 4.785 4.470 -0.000 0.000 0.252 193 S C 0.957 175.451 174.600 -0.178 0.000 0.996 193 S CA 0.207 58.251 58.200 -0.259 0.000 1.084 193 S CB 0.556 63.587 63.200 -0.283 0.000 1.021 193 S HN 0.711 nan 8.310 nan 0.000 0.566 194 G N 0.578 109.268 108.800 -0.184 0.000 2.148 194 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.254 194 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.254 194 G C 0.943 175.701 174.900 -0.237 0.000 0.981 194 G CA 0.168 45.115 45.100 -0.256 0.000 0.670 194 G HN 1.230 nan 8.290 nan 0.000 0.528 195 A N 0.138 122.887 122.820 -0.118 0.000 1.835 195 A HA 0.298 4.618 4.320 -0.000 0.000 0.213 195 A C 2.243 179.782 177.584 -0.075 0.000 1.210 195 A CA 1.840 53.839 52.037 -0.063 0.000 0.605 195 A CB -0.324 18.679 19.000 0.005 0.000 0.860 195 A HN 0.423 nan 8.150 nan 0.000 0.447 196 R N 0.585 121.043 120.500 -0.070 0.000 2.120 196 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 196 R C 2.425 178.621 176.300 -0.173 0.000 1.123 196 R CA 1.563 57.611 56.100 -0.086 0.000 0.975 196 R CB -0.305 29.954 30.300 -0.067 0.000 0.866 196 R HN 0.702 nan 8.270 nan 0.000 0.446 197 S N 0.254 115.825 115.700 -0.215 0.000 2.428 197 S HA -0.004 4.466 4.470 -0.000 0.000 0.230 197 S C 2.126 176.533 174.600 -0.322 0.000 1.014 197 S CA 0.717 58.742 58.200 -0.293 0.000 0.957 197 S CB 0.074 63.117 63.200 -0.262 0.000 0.784 197 S HN 0.336 nan 8.310 nan 0.000 0.499 198 A N 1.571 124.201 122.820 -0.316 0.000 1.969 198 A HA 0.114 4.434 4.320 -0.000 0.000 0.218 198 A C 2.311 179.905 177.584 0.016 0.000 1.169 198 A CA 1.365 53.218 52.037 -0.306 0.000 0.635 198 A CB -0.904 17.983 19.000 -0.189 0.000 0.810 198 A HN 0.418 nan 8.150 nan 0.000 0.445 199 V N -0.225 119.689 119.914 -0.001 0.000 2.307 199 V HA -0.214 3.905 4.120 -0.000 0.000 0.245 199 V C 3.040 179.097 176.094 -0.061 0.000 1.045 199 V CA 1.875 64.215 62.300 0.067 0.000 1.024 199 V CB -1.168 30.662 31.823 0.011 0.000 0.651 199 V HN 0.587 nan 8.190 nan 0.000 0.449 200 A N -0.502 122.106 122.820 -0.352 0.000 1.972 200 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 200 A C 2.091 179.451 177.584 -0.374 0.000 1.169 200 A CA 1.862 53.441 52.037 -0.763 0.000 0.635 200 A CB -0.690 17.475 19.000 -1.391 0.000 0.810 200 A HN 0.552 nan 8.150 nan 0.000 0.446 201 F N -0.169 119.517 119.950 -0.440 0.000 2.046 201 F HA -0.188 4.338 4.527 -0.001 0.000 0.297 201 F C 1.870 177.412 175.800 -0.430 0.000 1.123 201 F CA 1.994 59.707 58.000 -0.479 0.000 1.199 201 F CB -0.433 38.162 39.000 -0.675 0.000 0.972 201 F HN 0.202 nan 8.300 nan 0.000 0.474 202 F N 0.116 120.035 119.950 -0.052 0.000 2.171 202 F HA -0.149 4.378 4.527 0.000 0.000 0.300 202 F C 2.355 178.076 175.800 -0.131 0.000 1.090 202 F CA 1.348 59.269 58.000 -0.133 0.000 1.293 202 F CB -1.240 37.792 39.000 0.055 0.000 1.013 202 F HN -0.153 nan 8.300 nan 0.000 0.486 203 V N 0.111 120.087 119.914 0.103 0.000 2.270 203 V HA -0.280 3.840 4.120 -0.000 0.000 0.245 203 V C 2.429 178.555 176.094 0.053 0.000 1.043 203 V CA 1.609 63.977 62.300 0.113 0.000 1.014 203 V CB -0.723 31.227 31.823 0.212 0.000 0.645 203 V HN 0.279 nan 8.190 nan 0.000 0.447 204 L N -0.654 120.572 121.223 0.004 0.000 2.042 204 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 204 L C 2.864 179.657 176.870 -0.128 0.000 1.076 204 L CA 1.563 56.389 54.840 -0.024 0.000 0.749 204 L CB -0.627 41.409 42.059 -0.039 0.000 0.893 204 L HN 0.241 nan 8.230 nan 0.000 0.432 205 R N -0.042 120.287 120.500 -0.285 0.000 2.096 205 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 205 R C 2.519 178.738 176.300 -0.135 0.000 1.127 205 R CA 1.748 57.660 56.100 -0.313 0.000 0.968 205 R CB -0.581 29.365 30.300 -0.590 0.000 0.861 205 R HN 0.508 nan 8.270 nan 0.000 0.440 206 S N 0.453 116.114 115.700 -0.065 0.000 2.447 206 S HA -0.032 4.438 4.470 -0.000 0.000 0.233 206 S C 1.821 176.417 174.600 -0.006 0.000 1.006 206 S CA 0.703 58.899 58.200 -0.006 0.000 0.957 206 S CB -0.173 63.049 63.200 0.036 0.000 0.773 206 S HN 0.251 nan 8.310 nan 0.000 0.507 207 L N 0.772 121.986 121.223 -0.014 0.000 2.628 207 L HA 0.387 4.727 4.340 -0.000 0.000 0.229 207 L C 1.780 178.640 176.870 -0.018 0.000 1.137 207 L CA 0.316 55.151 54.840 -0.007 0.000 0.909 207 L CB -0.241 41.819 42.059 0.002 0.000 1.137 207 L HN 0.581 nan 8.230 nan 0.000 0.470 208 G N -0.130 108.650 108.800 -0.033 0.000 2.175 208 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 208 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 208 G C 0.230 175.107 174.900 -0.039 0.000 0.982 208 G CA -0.044 45.037 45.100 -0.032 0.000 0.641 208 G HN 0.085 nan 8.290 nan 0.000 0.527 209 V N 1.167 121.050 119.914 -0.053 0.000 2.583 209 V HA 0.349 4.468 4.120 -0.000 0.000 0.287 209 V C 1.272 177.314 176.094 -0.087 0.000 1.051 209 V CA -0.308 61.963 62.300 -0.048 0.000 1.010 209 V CB 1.313 33.117 31.823 -0.030 0.000 0.988 209 V HN 0.341 nan 8.190 nan 0.000 0.478 210 R N 3.514 123.987 120.500 -0.046 0.000 3.710 210 R HA 0.412 4.752 4.340 -0.000 0.000 0.201 210 R C 0.261 176.541 176.300 -0.034 0.000 1.641 210 R CA -0.085 55.988 56.100 -0.045 0.000 1.390 210 R CB 0.122 30.429 30.300 0.012 0.000 1.341 210 R HN 0.796 nan 8.270 nan 0.000 0.728 211 A N 2.402 125.135 122.820 -0.144 0.000 2.354 211 A HA 0.402 4.722 4.320 -0.000 0.000 0.269 211 A C 0.019 177.634 177.584 0.052 0.000 1.109 211 A CA -0.342 51.636 52.037 -0.099 0.000 0.800 211 A CB 0.537 19.404 19.000 -0.223 0.000 1.045 211 A HN 0.577 nan 8.150 nan 0.000 0.489 212 R N 1.302 121.904 120.500 0.171 0.000 2.628 212 R HA 0.322 4.661 4.340 -0.000 0.000 0.288 212 R C -0.817 175.559 176.300 0.127 0.000 0.980 212 R CA -0.487 55.772 56.100 0.264 0.000 0.891 212 R CB 2.013 32.448 30.300 0.224 0.000 1.188 212 R HN 0.904 nan 8.270 nan 0.000 0.450 213 N N 1.912 120.598 118.700 -0.024 0.000 2.422 213 N HA 0.060 4.800 4.740 -0.000 0.000 0.266 213 N C -1.098 174.359 175.510 -0.090 0.000 1.007 213 N CA -0.311 52.560 53.050 -0.298 0.000 0.941 213 N CB 0.736 38.514 38.487 -1.181 0.000 1.115 213 N HN 0.480 nan 8.380 nan 0.000 0.492 214 Y N 5.860 126.072 120.300 -0.145 0.000 2.594 214 Y HA 0.097 4.647 4.550 0.000 0.000 0.344 214 Y C 0.712 176.556 175.900 -0.093 0.000 1.185 214 Y CA -0.571 57.494 58.100 -0.058 0.000 1.565 214 Y CB -0.123 38.327 38.460 -0.016 0.000 1.415 214 Y HN 0.640 nan 8.280 nan 0.000 0.488 215 L N 4.906 126.078 121.223 -0.084 0.000 2.042 215 L HA -0.029 4.311 4.340 -0.000 0.000 0.210 215 L C 2.223 178.906 176.870 -0.312 0.000 1.076 215 L CA 2.395 57.100 54.840 -0.224 0.000 0.749 215 L CB -1.008 41.012 42.059 -0.066 0.000 0.893 215 L HN 0.723 nan 8.230 nan 0.000 0.432 216 G N -1.876 106.711 108.800 -0.354 0.000 2.422 216 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.218 216 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.218 216 G C 0.918 175.422 174.900 -0.659 0.000 1.146 216 G CA 0.825 45.707 45.100 -0.363 0.000 0.769 216 G HN 0.537 nan 8.290 nan 0.000 0.547 217 S N -1.845 112.914 115.700 -1.567 0.000 3.160 217 S HA -0.288 4.182 4.470 -0.000 0.000 0.634 217 S C 1.308 175.719 174.600 -0.315 0.000 2.861 217 S CA 1.024 58.656 58.200 -0.948 0.000 3.097 217 S CB -0.823 62.180 63.200 -0.330 0.000 0.331 217 S HN 0.338 nan 8.310 nan 0.000 1.767 218 M N 0.412 120.026 119.600 0.022 0.000 2.202 218 M HA -0.051 4.428 4.480 -0.000 0.000 0.262 218 M C 1.552 177.967 176.300 0.191 0.000 1.063 218 M CA 2.682 58.087 55.300 0.175 0.000 1.097 218 M CB -0.770 31.996 32.600 0.277 0.000 1.382 218 M HN 0.675 nan 8.290 nan 0.000 0.413 219 H N -0.549 118.511 119.070 -0.017 0.000 2.293 219 H HA -0.162 4.394 4.556 -0.000 0.000 0.300 219 H C 2.050 177.398 175.328 0.033 0.000 1.082 219 H CA 2.479 58.514 56.048 -0.022 0.000 1.308 219 H CB -0.067 29.522 29.762 -0.288 0.000 1.375 219 H HN 0.576 nan 8.280 nan 0.000 0.495 220 E N -0.264 119.999 120.200 0.106 0.000 2.077 220 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 220 E C 2.124 178.808 176.600 0.140 0.000 0.989 220 E CA 0.967 57.432 56.400 0.108 0.000 0.800 220 E CB -0.460 29.314 29.700 0.124 0.000 0.746 220 E HN 0.676 nan 8.360 nan 0.000 0.452 221 W N 1.365 122.694 121.300 0.049 0.000 2.321 221 W HA -0.233 4.427 4.660 -0.001 0.000 0.306 221 W C 1.750 178.262 176.519 -0.011 0.000 1.217 221 W CA 1.249 58.628 57.345 0.057 0.000 1.257 221 W CB -0.285 29.218 29.460 0.072 0.000 1.145 221 W HN 0.170 nan 8.180 nan 0.000 0.509 222 L N 0.248 121.575 121.223 0.174 0.000 2.109 222 L HA -0.226 4.114 4.340 -0.000 0.000 0.207 222 L C 2.813 179.640 176.870 -0.070 0.000 1.086 222 L CA 0.900 55.765 54.840 0.042 0.000 0.760 222 L CB -1.015 41.066 42.059 0.036 0.000 0.910 222 L HN -0.098 nan 8.230 nan 0.000 0.437 223 Q N 0.108 119.842 119.800 -0.110 0.000 2.181 223 Q HA -0.190 4.149 4.340 -0.000 0.000 0.205 223 Q C 1.988 177.933 176.000 -0.092 0.000 0.980 223 Q CA 1.223 56.960 55.803 -0.111 0.000 0.862 223 Q CB -0.167 28.507 28.738 -0.107 0.000 0.905 223 Q HN 0.466 nan 8.270 nan 0.000 0.429 224 E N -0.722 119.408 120.200 -0.116 0.000 2.427 224 E HA -0.006 4.344 4.350 -0.000 0.000 0.196 224 E C 0.901 177.384 176.600 -0.193 0.000 1.028 224 E CA 0.747 57.053 56.400 -0.157 0.000 0.864 224 E CB 0.099 29.672 29.700 -0.213 0.000 0.813 224 E HN 0.509 nan 8.360 nan 0.000 0.514 225 G N 1.445 110.131 108.800 -0.189 0.000 2.147 225 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.244 225 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.244 225 G C 0.261 175.021 174.900 -0.233 0.000 1.005 225 G CA 0.314 45.316 45.100 -0.164 0.000 0.713 225 G HN 0.186 nan 8.290 nan 0.000 0.515 226 L N 0.478 121.435 121.223 -0.444 0.000 2.464 226 L HA 0.375 4.715 4.340 -0.000 0.000 0.264 226 L C -1.404 175.341 176.870 -0.209 0.000 1.199 226 L CA -1.978 52.499 54.840 -0.606 0.000 0.818 226 L CB 0.279 41.365 42.059 -1.621 0.000 1.102 226 L HN -0.075 nan 8.230 nan 0.000 0.473 227 P HA 0.057 nan 4.420 nan 0.000 0.265 227 P C -0.762 176.761 177.300 0.373 0.000 1.193 227 P CA -0.019 63.178 63.100 0.161 0.000 0.765 227 P CB 0.561 32.339 31.700 0.131 0.000 0.823 228 T N -0.640 114.040 114.554 0.210 0.000 2.883 228 T HA 0.576 4.926 4.350 -0.000 0.000 0.301 228 T C -0.863 173.862 174.700 0.042 0.000 1.158 228 T CA -0.887 61.306 62.100 0.156 0.000 1.007 228 T CB 1.789 70.752 68.868 0.158 0.000 1.186 228 T HN 0.095 nan 8.240 nan 0.000 0.499 229 E N 1.748 121.934 120.200 -0.024 0.000 2.244 229 E HA 0.591 4.941 4.350 -0.000 0.000 0.266 229 E C -2.438 174.103 176.600 -0.100 0.000 0.914 229 E CA -2.273 54.090 56.400 -0.063 0.000 0.794 229 E CB 2.129 31.773 29.700 -0.094 0.000 1.210 229 E HN 0.526 nan 8.360 nan 0.000 0.414 230 P HA 0.000 nan 4.420 nan 0.000 0.216 230 P CA 0.000 63.068 63.100 -0.054 0.000 0.800 230 P CB 0.000 31.672 31.700 -0.047 0.000 0.726