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 1xly_1_A DATA FIRST_RESID 6 DATA SEQUENCE DIKVTPGTSE LVEQILALLS RYLSSYIHVL NKFISHLRRV ATLRFERTTL DATA SEQUENCE IKFVKKLRFY NDSVLSYNAS EFINEGKNEL DPEADSFDKV ILPIASMFVK DATA SEQUENCE SVETFDLLNY YLTQSLQKEI LSKTLNEDLT LTAESILAID DTYNHFVKFS DATA SEQUENCE QWMIESLRIG SNLLDLEVVQ FAIKSADEXX XXXXXXDNIF LQEILPVNSE DATA SEQUENCE EEFQTLSAAW HSILDGKLSA LDEEFDVVAT KW 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.308 176.300 0.014 0.000 2.045 6 D CA 0.000 54.007 54.000 0.011 0.000 0.868 6 D CB 0.000 40.805 40.800 0.009 0.000 0.688 7 I N 2.869 123.452 120.570 0.021 0.000 2.618 7 I HA 0.038 4.207 4.170 -0.002 0.000 0.284 7 I C 0.450 176.595 176.117 0.048 0.000 1.146 7 I CA 0.363 61.668 61.300 0.010 0.000 1.425 7 I CB 0.377 38.367 38.000 -0.017 0.000 1.383 7 I HN -0.180 nan 8.210 nan 0.000 0.562 8 K N 5.675 126.085 120.400 0.017 0.000 2.156 8 K HA 0.446 4.765 4.320 -0.002 0.000 0.250 8 K C -0.500 176.136 176.600 0.061 0.000 0.955 8 K CA -0.749 55.565 56.287 0.046 0.000 0.855 8 K CB 2.088 34.601 32.500 0.022 0.000 1.101 8 K HN 0.475 nan 8.250 nan 0.000 0.434 9 V N -0.741 119.245 119.914 0.119 0.000 2.963 9 V HA 0.370 4.488 4.120 -0.002 0.000 0.306 9 V C 0.518 176.654 176.094 0.069 0.000 1.077 9 V CA -0.180 62.211 62.300 0.151 0.000 1.124 9 V CB 0.538 32.455 31.823 0.157 0.000 0.987 9 V HN 0.950 nan 8.190 nan 0.000 0.487 10 T N 0.572 115.164 114.554 0.063 0.000 2.762 10 T HA 0.663 5.012 4.350 -0.002 0.000 0.272 10 T C -2.159 172.572 174.700 0.051 0.000 0.982 10 T CA -1.465 60.657 62.100 0.037 0.000 1.013 10 T CB 1.491 70.364 68.868 0.008 0.000 1.309 10 T HN 0.468 nan 8.240 nan 0.000 0.572 11 P HA 0.206 nan 4.420 nan 0.000 0.231 11 P C 1.458 178.789 177.300 0.051 0.000 1.168 11 P CA 0.391 63.515 63.100 0.041 0.000 0.779 11 P CB -0.308 31.409 31.700 0.028 0.000 0.844 12 G N -0.809 108.024 108.800 0.055 0.000 2.712 12 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.212 12 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.212 12 G C 1.249 176.214 174.900 0.108 0.000 1.142 12 G CA 0.630 45.772 45.100 0.070 0.000 0.789 12 G HN 0.141 nan 8.290 nan 0.000 0.535 13 T N 1.727 116.358 114.554 0.128 0.000 2.684 13 T HA -0.215 4.134 4.350 -0.002 0.000 0.267 13 T C 2.901 177.707 174.700 0.177 0.000 1.036 13 T CA 1.987 64.206 62.100 0.198 0.000 1.148 13 T CB -0.416 68.591 68.868 0.232 0.000 0.863 13 T HN 0.542 nan 8.240 nan 0.000 0.436 14 S N 1.615 117.395 115.700 0.134 0.000 2.370 14 S HA -0.211 4.258 4.470 -0.002 0.000 0.226 14 S C 2.008 176.691 174.600 0.139 0.000 1.033 14 S CA 1.625 59.901 58.200 0.128 0.000 1.011 14 S CB -0.549 62.705 63.200 0.091 0.000 0.852 14 S HN 0.666 nan 8.310 nan 0.000 0.457 15 E N 0.674 120.947 120.200 0.122 0.000 2.085 15 E HA -0.184 4.165 4.350 -0.002 0.000 0.194 15 E C 2.067 178.757 176.600 0.150 0.000 0.994 15 E CA 1.377 57.848 56.400 0.119 0.000 0.801 15 E CB -0.273 29.482 29.700 0.092 0.000 0.743 15 E HN 0.524 nan 8.360 nan 0.000 0.453 16 L N 0.332 121.662 121.223 0.179 0.000 2.056 16 L HA -0.122 4.217 4.340 -0.002 0.000 0.207 16 L C 2.231 179.253 176.870 0.254 0.000 1.078 16 L CA 1.343 56.319 54.840 0.227 0.000 0.749 16 L CB -0.495 41.743 42.059 0.298 0.000 0.901 16 L HN 0.047 nan 8.230 nan 0.000 0.433 17 V N 0.183 120.238 119.914 0.236 0.000 2.332 17 V HA -0.280 3.839 4.120 -0.002 0.000 0.248 17 V C 2.554 178.802 176.094 0.257 0.000 1.055 17 V CA 2.136 64.576 62.300 0.234 0.000 1.038 17 V CB -0.696 31.257 31.823 0.216 0.000 0.651 17 V HN 0.534 nan 8.190 nan 0.000 0.450 18 E N -0.400 119.940 120.200 0.233 0.000 2.150 18 E HA -0.244 4.105 4.350 -0.002 0.000 0.193 18 E C 2.272 179.009 176.600 0.228 0.000 0.985 18 E CA 1.094 57.630 56.400 0.227 0.000 0.814 18 E CB -0.142 29.667 29.700 0.181 0.000 0.752 18 E HN 0.688 nan 8.360 nan 0.000 0.466 19 Q N 0.501 120.431 119.800 0.216 0.000 2.079 19 Q HA -0.111 4.228 4.340 -0.002 0.000 0.200 19 Q C 2.246 178.443 176.000 0.329 0.000 0.974 19 Q CA 1.012 56.954 55.803 0.231 0.000 0.840 19 Q CB -0.058 28.759 28.738 0.133 0.000 0.898 19 Q HN 0.306 nan 8.270 nan 0.000 0.430 20 I N 0.394 121.173 120.570 0.349 0.000 2.202 20 I HA -0.282 3.887 4.170 -0.002 0.000 0.242 20 I C 2.043 178.478 176.117 0.530 0.000 1.091 20 I CA 1.072 62.635 61.300 0.438 0.000 1.368 20 I CB -0.177 38.071 38.000 0.414 0.000 1.058 20 I HN 0.198 nan 8.210 nan 0.000 0.410 21 L N 0.408 121.884 121.223 0.422 0.000 2.131 21 L HA -0.175 4.164 4.340 -0.002 0.000 0.210 21 L C 2.784 179.829 176.870 0.291 0.000 1.092 21 L CA 1.051 56.111 54.840 0.367 0.000 0.759 21 L CB -0.638 41.570 42.059 0.249 0.000 0.903 21 L HN 0.247 nan 8.230 nan 0.000 0.435 22 A N 0.198 123.186 122.820 0.280 0.000 1.933 22 A HA -0.147 4.172 4.320 -0.002 0.000 0.218 22 A C 2.234 179.962 177.584 0.241 0.000 1.175 22 A CA 1.223 53.399 52.037 0.231 0.000 0.628 22 A CB -0.562 18.571 19.000 0.222 0.000 0.814 22 A HN 0.352 nan 8.150 nan 0.000 0.444 23 L N -1.100 120.299 121.223 0.293 0.000 2.012 23 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 23 L C 2.553 179.652 176.870 0.381 0.000 1.073 23 L CA 1.262 56.279 54.840 0.295 0.000 0.748 23 L CB -0.643 41.580 42.059 0.273 0.000 0.891 23 L HN 0.445 nan 8.230 nan 0.000 0.431 24 L N -0.469 120.971 121.223 0.361 0.000 2.012 24 L HA -0.227 4.111 4.340 -0.002 0.000 0.210 24 L C 2.775 179.709 176.870 0.107 0.000 1.073 24 L CA 2.047 56.948 54.840 0.101 0.000 0.748 24 L CB -0.767 41.102 42.059 -0.316 0.000 0.891 24 L HN 0.206 nan 8.230 nan 0.000 0.431 25 S N -0.699 115.077 115.700 0.127 0.000 2.374 25 S HA -0.299 4.170 4.470 -0.002 0.000 0.227 25 S C 2.324 177.017 174.600 0.154 0.000 1.037 25 S CA 1.717 59.989 58.200 0.120 0.000 1.024 25 S CB -0.390 62.882 63.200 0.121 0.000 0.861 25 S HN 0.582 nan 8.310 nan 0.000 0.456 26 R N -0.963 119.645 120.500 0.180 0.000 2.092 26 R HA -0.077 4.262 4.340 -0.002 0.000 0.231 26 R C 2.282 178.733 176.300 0.253 0.000 1.119 26 R CA 1.643 57.855 56.100 0.187 0.000 0.970 26 R CB -0.631 29.766 30.300 0.160 0.000 0.864 26 R HN 0.709 nan 8.270 nan 0.000 0.440 27 Y N 0.730 121.054 120.300 0.039 0.000 2.145 27 Y HA -0.237 4.312 4.550 -0.002 0.000 0.286 27 Y C 1.927 177.910 175.900 0.138 0.000 1.145 27 Y CA 1.200 59.253 58.100 -0.080 0.000 1.148 27 Y CB 0.040 38.139 38.460 -0.602 0.000 0.981 27 Y HN 0.091 nan 8.280 nan 0.000 0.507 28 L N -0.518 120.831 121.223 0.210 0.000 2.017 28 L HA -0.277 4.062 4.340 -0.002 0.000 0.208 28 L C 2.556 179.573 176.870 0.245 0.000 1.073 28 L CA 1.586 56.537 54.840 0.185 0.000 0.745 28 L CB -0.710 41.404 42.059 0.091 0.000 0.894 28 L HN 0.120 nan 8.230 nan 0.000 0.432 29 S N -0.597 115.236 115.700 0.221 0.000 2.383 29 S HA -0.171 4.297 4.470 -0.002 0.000 0.229 29 S C 2.169 176.937 174.600 0.280 0.000 1.030 29 S CA 1.479 59.806 58.200 0.212 0.000 1.002 29 S CB -0.204 63.090 63.200 0.156 0.000 0.829 29 S HN 0.380 nan 8.310 nan 0.000 0.467 30 S N 0.597 116.512 115.700 0.358 0.000 2.356 30 S HA -0.077 4.392 4.470 -0.002 0.000 0.223 30 S C 1.623 176.538 174.600 0.526 0.000 1.032 30 S CA 1.139 59.613 58.200 0.457 0.000 1.005 30 S CB -0.489 63.029 63.200 0.530 0.000 0.867 30 S HN 0.511 nan 8.310 nan 0.000 0.449 31 Y N 1.590 122.106 120.300 0.361 0.000 2.181 31 Y HA -0.029 4.520 4.550 -0.002 0.000 0.288 31 Y C 2.141 178.111 175.900 0.117 0.000 1.146 31 Y CA 0.458 58.684 58.100 0.210 0.000 1.164 31 Y CB -0.619 38.006 38.460 0.275 0.000 0.982 31 Y HN 0.170 nan 8.280 nan 0.000 0.515 32 I N -0.987 119.780 120.570 0.328 0.000 2.118 32 I HA -0.416 3.753 4.170 -0.002 0.000 0.241 32 I C 2.416 178.645 176.117 0.187 0.000 1.070 32 I CA 2.047 63.473 61.300 0.209 0.000 1.327 32 I CB -0.439 37.668 38.000 0.179 0.000 1.034 32 I HN 0.248 nan 8.210 nan 0.000 0.405 33 H N -0.075 119.063 119.070 0.114 0.000 2.290 33 H HA -0.181 4.374 4.556 -0.002 0.000 0.298 33 H C 2.184 177.538 175.328 0.044 0.000 1.087 33 H CA 2.251 58.351 56.048 0.088 0.000 1.291 33 H CB -0.215 29.616 29.762 0.114 0.000 1.369 33 H HN 0.118 nan 8.280 nan 0.000 0.492 34 V N 0.009 119.920 119.914 -0.005 0.000 2.548 34 V HA -0.109 4.010 4.120 -0.002 0.000 0.249 34 V C 2.275 178.337 176.094 -0.053 0.000 1.055 34 V CA 1.477 63.680 62.300 -0.160 0.000 1.065 34 V CB -0.381 31.033 31.823 -0.682 0.000 0.681 34 V HN 0.452 nan 8.190 nan 0.000 0.462 35 L N -0.034 121.161 121.223 -0.045 0.000 2.156 35 L HA -0.074 4.265 4.340 -0.002 0.000 0.208 35 L C 2.403 179.315 176.870 0.069 0.000 1.095 35 L CA 1.149 56.023 54.840 0.056 0.000 0.770 35 L CB -0.713 41.399 42.059 0.089 0.000 0.914 35 L HN 0.343 nan 8.230 nan 0.000 0.439 36 N N 0.722 119.447 118.700 0.041 0.000 2.094 36 N HA -0.201 4.538 4.740 -0.002 0.000 0.191 36 N C 1.746 177.262 175.510 0.008 0.000 1.023 36 N CA 1.397 54.458 53.050 0.018 0.000 0.857 36 N CB -0.092 38.400 38.487 0.008 0.000 1.013 36 N HN 0.317 nan 8.380 nan 0.000 0.426 37 K N -0.498 119.914 120.400 0.019 0.000 2.026 37 K HA -0.094 4.225 4.320 -0.002 0.000 0.208 37 K C 1.896 178.581 176.600 0.143 0.000 1.048 37 K CA 0.859 57.202 56.287 0.093 0.000 0.929 37 K CB -0.305 32.285 32.500 0.151 0.000 0.713 37 K HN 0.070 nan 8.250 nan 0.000 0.439 38 F N 1.893 121.760 119.950 -0.140 0.000 2.134 38 F HA -0.134 4.392 4.527 -0.002 0.000 0.299 38 F C 1.853 177.455 175.800 -0.331 0.000 1.097 38 F CA 1.102 58.760 58.000 -0.571 0.000 1.264 38 F CB -0.258 38.317 39.000 -0.709 0.000 1.001 38 F HN -0.090 nan 8.300 nan 0.000 0.479 39 I N -0.968 119.467 120.570 -0.225 0.000 2.226 39 I HA -0.325 3.843 4.170 -0.002 0.000 0.245 39 I C 2.742 178.725 176.117 -0.223 0.000 1.100 39 I CA 1.559 62.697 61.300 -0.269 0.000 1.374 39 I CB -0.697 37.240 38.000 -0.106 0.000 1.057 39 I HN 0.174 nan 8.210 nan 0.000 0.413 40 S N -0.111 115.517 115.700 -0.120 0.000 2.356 40 S HA -0.297 4.172 4.470 -0.002 0.000 0.223 40 S C 2.206 176.756 174.600 -0.083 0.000 1.032 40 S CA 1.623 59.779 58.200 -0.074 0.000 1.005 40 S CB -0.357 62.837 63.200 -0.010 0.000 0.867 40 S HN 0.536 nan 8.310 nan 0.000 0.449 41 H N 1.077 120.032 119.070 -0.193 0.000 2.387 41 H HA 0.106 4.661 4.556 -0.002 0.000 0.299 41 H C 1.748 176.893 175.328 -0.304 0.000 1.099 41 H CA 1.790 57.717 56.048 -0.202 0.000 1.315 41 H CB -0.440 29.181 29.762 -0.234 0.000 1.380 41 H HN 0.365 nan 8.280 nan 0.000 0.513 42 L N 1.044 121.970 121.223 -0.494 0.000 2.551 42 L HA -0.077 4.262 4.340 -0.002 0.000 0.228 42 L C 2.517 179.163 176.870 -0.372 0.000 1.153 42 L CA 0.841 55.347 54.840 -0.556 0.000 0.851 42 L CB -0.320 41.316 42.059 -0.705 0.000 0.959 42 L HN 0.436 nan 8.230 nan 0.000 0.451 43 R N 0.592 120.922 120.500 -0.284 0.000 2.152 43 R HA -0.166 4.173 4.340 -0.002 0.000 0.232 43 R C 1.710 177.883 176.300 -0.213 0.000 1.117 43 R CA 1.123 57.097 56.100 -0.210 0.000 0.981 43 R CB -0.363 29.852 30.300 -0.141 0.000 0.870 43 R HN 0.348 nan 8.270 nan 0.000 0.451 44 R N 0.842 121.182 120.500 -0.267 0.000 2.299 44 R HA 0.156 4.495 4.340 -0.002 0.000 0.197 44 R C -0.071 176.095 176.300 -0.223 0.000 0.971 44 R CA 0.222 56.184 56.100 -0.231 0.000 1.030 44 R CB 0.543 30.684 30.300 -0.266 0.000 0.932 44 R HN -0.005 nan 8.270 nan 0.000 0.477 45 V N 1.227 120.984 119.914 -0.260 0.000 2.311 45 V HA 0.244 4.363 4.120 -0.002 0.000 0.275 45 V C 0.837 176.809 176.094 -0.202 0.000 1.022 45 V CA -0.274 61.894 62.300 -0.219 0.000 0.830 45 V CB 1.165 32.842 31.823 -0.244 0.000 1.012 45 V HN 0.184 nan 8.190 nan 0.000 0.452 46 A N 3.686 126.406 122.820 -0.166 0.000 2.066 46 A HA -0.060 4.259 4.320 -0.002 0.000 0.218 46 A C 2.094 179.558 177.584 -0.201 0.000 1.157 46 A CA 1.650 53.584 52.037 -0.173 0.000 0.670 46 A CB -0.292 18.631 19.000 -0.128 0.000 0.804 46 A HN 0.847 nan 8.150 nan 0.000 0.453 47 T N -2.555 111.898 114.554 -0.170 0.000 3.148 47 T HA 0.247 4.596 4.350 -0.002 0.000 0.253 47 T C 0.993 175.574 174.700 -0.197 0.000 1.134 47 T CA 0.514 62.513 62.100 -0.167 0.000 1.051 47 T CB -0.279 68.528 68.868 -0.103 0.000 0.959 47 T HN 0.277 nan 8.240 nan 0.000 0.525 48 L N -0.245 120.845 121.223 -0.222 0.000 2.818 48 L HA 0.435 4.774 4.340 -0.002 0.000 0.243 48 L C 2.412 179.121 176.870 -0.269 0.000 1.185 48 L CA -0.476 54.240 54.840 -0.206 0.000 0.988 48 L CB -0.119 41.825 42.059 -0.192 0.000 1.292 48 L HN 0.087 nan 8.230 nan 0.000 0.519 49 R N 0.545 120.794 120.500 -0.419 0.000 2.134 49 R HA -0.215 4.124 4.340 -0.002 0.000 0.248 49 R C 1.755 177.821 176.300 -0.390 0.000 1.143 49 R CA 2.231 58.022 56.100 -0.514 0.000 0.957 49 R CB -0.264 29.442 30.300 -0.990 0.000 0.867 49 R HN 0.325 nan 8.270 nan 0.000 0.441 50 F N -0.545 119.392 119.950 -0.022 0.000 2.473 50 F HA 0.043 4.569 4.527 -0.002 0.000 0.294 50 F C 2.061 177.882 175.800 0.036 0.000 1.103 50 F CA -0.028 57.970 58.000 -0.002 0.000 1.442 50 F CB 0.087 39.090 39.000 0.004 0.000 1.097 50 F HN -0.067 nan 8.300 nan 0.000 0.547 51 E N 0.705 121.002 120.200 0.161 0.000 2.110 51 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 51 E C 2.071 178.758 176.600 0.144 0.000 0.988 51 E CA 0.827 57.360 56.400 0.222 0.000 0.804 51 E CB -0.226 29.558 29.700 0.141 0.000 0.745 51 E HN 0.246 nan 8.360 nan 0.000 0.458 52 R N 0.440 120.941 120.500 0.001 0.000 2.081 52 R HA -0.136 4.203 4.340 -0.002 0.000 0.235 52 R C 2.136 178.439 176.300 0.005 0.000 1.131 52 R CA 1.972 58.035 56.100 -0.060 0.000 0.960 52 R CB -0.391 29.811 30.300 -0.163 0.000 0.856 52 R HN 0.380 nan 8.270 nan 0.000 0.436 53 T N -2.376 112.202 114.554 0.041 0.000 2.867 53 T HA -0.055 4.293 4.350 -0.002 0.000 0.268 53 T C 1.821 176.539 174.700 0.030 0.000 1.057 53 T CA 1.628 63.754 62.100 0.043 0.000 1.136 53 T CB -0.488 68.425 68.868 0.075 0.000 0.874 53 T HN 0.185 nan 8.240 nan 0.000 0.466 54 T N 2.485 117.073 114.554 0.056 0.000 2.746 54 T HA 0.088 4.437 4.350 -0.002 0.000 0.267 54 T C 1.886 176.661 174.700 0.125 0.000 1.039 54 T CA 1.182 63.285 62.100 0.006 0.000 1.142 54 T CB -0.511 68.318 68.868 -0.065 0.000 0.866 54 T HN 0.291 nan 8.240 nan 0.000 0.444 55 L N 0.179 121.529 121.223 0.211 0.000 2.083 55 L HA -0.014 4.325 4.340 -0.002 0.000 0.209 55 L C 2.452 179.431 176.870 0.181 0.000 1.083 55 L CA 1.108 56.115 54.840 0.278 0.000 0.752 55 L CB -0.524 41.664 42.059 0.216 0.000 0.899 55 L HN 0.269 nan 8.230 nan 0.000 0.433 56 I N -0.151 120.467 120.570 0.080 0.000 2.286 56 I HA -0.312 3.857 4.170 -0.002 0.000 0.248 56 I C 2.632 178.749 176.117 -0.000 0.000 1.115 56 I CA 1.001 62.321 61.300 0.033 0.000 1.392 56 I CB -0.198 37.801 38.000 -0.001 0.000 1.065 56 I HN 0.201 nan 8.210 nan 0.000 0.418 57 K N 1.372 121.745 120.400 -0.045 0.000 2.020 57 K HA -0.221 4.098 4.320 -0.002 0.000 0.212 57 K C 1.892 178.391 176.600 -0.168 0.000 1.050 57 K CA 2.052 58.246 56.287 -0.155 0.000 0.929 57 K CB -0.591 31.754 32.500 -0.258 0.000 0.714 57 K HN 0.153 nan 8.250 nan 0.000 0.443 58 F N 0.165 120.054 119.950 -0.102 0.000 2.146 58 F HA -0.181 4.345 4.527 -0.002 0.000 0.298 58 F C 2.195 177.929 175.800 -0.110 0.000 1.096 58 F CA 1.328 59.259 58.000 -0.115 0.000 1.275 58 F CB -0.356 38.607 39.000 -0.061 0.000 1.008 58 F HN 0.024 nan 8.300 nan 0.000 0.480 59 V N -1.358 118.649 119.914 0.155 0.000 2.392 59 V HA -0.285 3.834 4.120 -0.002 0.000 0.249 59 V C 2.017 178.114 176.094 0.004 0.000 1.059 59 V CA 1.832 64.177 62.300 0.074 0.000 1.051 59 V CB -0.934 30.939 31.823 0.084 0.000 0.658 59 V HN 0.278 nan 8.190 nan 0.000 0.455 60 K N 0.569 120.954 120.400 -0.024 0.000 2.103 60 K HA -0.210 4.108 4.320 -0.002 0.000 0.207 60 K C 2.281 178.828 176.600 -0.089 0.000 1.048 60 K CA 2.036 58.295 56.287 -0.048 0.000 0.930 60 K CB -0.266 32.191 32.500 -0.073 0.000 0.716 60 K HN 0.505 nan 8.250 nan 0.000 0.444 61 K N 1.356 121.650 120.400 -0.177 0.000 2.057 61 K HA -0.045 4.274 4.320 -0.002 0.000 0.206 61 K C 1.814 178.111 176.600 -0.505 0.000 1.050 61 K CA 1.030 57.111 56.287 -0.344 0.000 0.935 61 K CB -0.115 32.138 32.500 -0.411 0.000 0.715 61 K HN 0.023 nan 8.250 nan 0.000 0.439 62 L N 0.175 121.192 121.223 -0.344 0.000 2.046 62 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 62 L C 2.576 179.379 176.870 -0.113 0.000 1.077 62 L CA 1.384 56.057 54.840 -0.279 0.000 0.747 62 L CB -0.420 41.550 42.059 -0.148 0.000 0.896 62 L HN 0.206 nan 8.230 nan 0.000 0.432 63 R N -0.694 119.778 120.500 -0.046 0.000 2.096 63 R HA -0.188 4.151 4.340 -0.002 0.000 0.235 63 R C 2.293 178.615 176.300 0.036 0.000 1.127 63 R CA 1.557 57.669 56.100 0.020 0.000 0.968 63 R CB -0.414 29.912 30.300 0.044 0.000 0.861 63 R HN 0.191 nan 8.270 nan 0.000 0.440 64 F N 0.722 120.605 119.950 -0.111 0.000 2.069 64 F HA -0.274 4.252 4.527 -0.002 0.000 0.298 64 F C 1.763 177.593 175.800 0.050 0.000 1.113 64 F CA 1.531 59.493 58.000 -0.064 0.000 1.214 64 F CB -0.567 38.362 39.000 -0.117 0.000 0.978 64 F HN 0.028 nan 8.300 nan 0.000 0.474 65 Y N -0.055 120.136 120.300 -0.180 0.000 2.165 65 Y HA -0.324 4.225 4.550 -0.002 0.000 0.286 65 Y C 2.756 178.508 175.900 -0.246 0.000 1.155 65 Y CA 1.020 58.944 58.100 -0.293 0.000 1.164 65 Y CB -0.767 37.587 38.460 -0.177 0.000 0.978 65 Y HN 0.273 nan 8.280 nan 0.000 0.513 66 N N 0.520 119.233 118.700 0.021 0.000 2.106 66 N HA -0.191 4.548 4.740 -0.002 0.000 0.188 66 N C 1.117 176.612 175.510 -0.024 0.000 1.029 66 N CA 1.519 54.577 53.050 0.013 0.000 0.848 66 N CB -0.142 38.371 38.487 0.044 0.000 1.007 66 N HN 0.262 nan 8.380 nan 0.000 0.423 67 D N 0.234 120.603 120.400 -0.051 0.000 2.149 67 D HA -0.089 4.549 4.640 -0.002 0.000 0.198 67 D C 2.038 178.272 176.300 -0.110 0.000 0.990 67 D CA 0.880 54.848 54.000 -0.053 0.000 0.839 67 D CB -0.343 40.435 40.800 -0.037 0.000 0.948 67 D HN 0.211 nan 8.370 nan 0.000 0.460 68 S N -0.173 115.366 115.700 -0.269 0.000 2.348 68 S HA -0.108 4.361 4.470 -0.002 0.000 0.221 68 S C 2.346 176.898 174.600 -0.080 0.000 1.033 68 S CA 0.615 58.670 58.200 -0.242 0.000 1.010 68 S CB -0.363 62.570 63.200 -0.445 0.000 0.891 68 S HN 0.088 nan 8.310 nan 0.000 0.442 69 V N 2.092 121.959 119.914 -0.079 0.000 2.332 69 V HA -0.154 3.965 4.120 -0.002 0.000 0.248 69 V C 2.042 178.186 176.094 0.083 0.000 1.055 69 V CA 1.529 63.822 62.300 -0.011 0.000 1.038 69 V CB -0.623 31.187 31.823 -0.021 0.000 0.651 69 V HN 0.435 nan 8.190 nan 0.000 0.450 70 L N -0.651 120.610 121.223 0.064 0.000 2.478 70 L HA -0.011 4.327 4.340 -0.002 0.000 0.223 70 L C 2.124 179.055 176.870 0.101 0.000 1.140 70 L CA 0.708 55.602 54.840 0.090 0.000 0.842 70 L CB -0.195 41.906 42.059 0.069 0.000 0.953 70 L HN 0.278 nan 8.230 nan 0.000 0.452 71 S N -1.634 114.126 115.700 0.100 0.000 2.548 71 S HA 0.002 4.471 4.470 -0.002 0.000 0.215 71 S C 0.332 175.037 174.600 0.175 0.000 0.976 71 S CA -0.296 57.971 58.200 0.112 0.000 0.908 71 S CB -0.066 63.184 63.200 0.085 0.000 0.781 71 S HN 0.259 nan 8.310 nan 0.000 0.519 72 Y N 3.712 124.047 120.300 0.058 0.000 2.436 72 Y HA 0.331 4.880 4.550 -0.002 0.000 0.336 72 Y C 0.090 176.074 175.900 0.140 0.000 1.049 72 Y CA -0.982 57.174 58.100 0.093 0.000 1.294 72 Y CB 0.128 38.603 38.460 0.026 0.000 1.179 72 Y HN -0.052 nan 8.280 nan 0.000 0.520 73 N N 5.136 123.752 118.700 -0.139 0.000 2.645 73 N HA 0.248 4.987 4.740 -0.002 0.000 0.233 73 N C 0.528 175.881 175.510 -0.262 0.000 1.058 73 N CA 0.419 53.399 53.050 -0.116 0.000 0.942 73 N CB 0.849 39.296 38.487 -0.067 0.000 1.210 73 N HN 0.834 nan 8.380 nan 0.000 0.512 74 A N 2.467 125.178 122.820 -0.182 0.000 1.917 74 A HA -0.169 4.150 4.320 -0.002 0.000 0.219 74 A C 2.229 179.815 177.584 0.003 0.000 1.182 74 A CA 1.830 53.812 52.037 -0.092 0.000 0.633 74 A CB -0.711 18.394 19.000 0.174 0.000 0.819 74 A HN 0.633 nan 8.150 nan 0.000 0.448 75 S N -0.759 114.933 115.700 -0.014 0.000 2.381 75 S HA -0.284 4.185 4.470 -0.002 0.000 0.230 75 S C 1.931 176.468 174.600 -0.105 0.000 1.052 75 S CA 1.776 59.957 58.200 -0.031 0.000 1.068 75 S CB -0.383 62.795 63.200 -0.036 0.000 0.918 75 S HN 0.801 nan 8.310 nan 0.000 0.448 76 E N -0.329 119.740 120.200 -0.218 0.000 2.219 76 E HA -0.172 4.176 4.350 -0.002 0.000 0.198 76 E C 0.759 176.998 176.600 -0.602 0.000 0.998 76 E CA 1.100 57.216 56.400 -0.473 0.000 0.818 76 E CB -0.082 29.178 29.700 -0.733 0.000 0.741 76 E HN 0.635 nan 8.360 nan 0.000 0.477 77 F N -0.079 119.800 119.950 -0.118 0.000 2.653 77 F HA 0.352 4.878 4.527 -0.002 0.000 0.304 77 F C 0.174 175.964 175.800 -0.017 0.000 1.092 77 F CA -0.198 57.772 58.000 -0.051 0.000 1.279 77 F CB 0.818 39.806 39.000 -0.018 0.000 1.044 77 F HN -0.129 nan 8.300 nan 0.000 0.564 78 I N 0.620 121.234 120.570 0.073 0.000 2.420 78 I HA 0.176 4.345 4.170 -0.002 0.000 0.282 78 I C -0.640 175.491 176.117 0.024 0.000 1.019 78 I CA -0.570 60.770 61.300 0.066 0.000 1.130 78 I CB 1.286 39.335 38.000 0.080 0.000 1.262 78 I HN -0.089 nan 8.210 nan 0.000 0.454 79 N N 6.407 125.121 118.700 0.025 0.000 2.500 79 N HA 0.165 4.904 4.740 -0.002 0.000 0.236 79 N C -0.069 175.455 175.510 0.023 0.000 1.022 79 N CA -0.426 52.631 53.050 0.012 0.000 0.935 79 N CB 0.722 39.211 38.487 0.004 0.000 1.147 79 N HN 0.510 nan 8.380 nan 0.000 0.512 80 E N 0.989 121.203 120.200 0.022 0.000 2.620 80 E HA 0.325 4.674 4.350 -0.002 0.000 0.255 80 E C 0.768 177.377 176.600 0.016 0.000 1.346 80 E CA -0.953 55.462 56.400 0.025 0.000 1.013 80 E CB 0.464 30.179 29.700 0.026 0.000 1.131 80 E HN 0.481 nan 8.360 nan 0.000 0.608 81 G N -0.336 108.473 108.800 0.015 0.000 2.849 81 G HA2 0.164 4.122 3.960 -0.002 0.000 0.174 81 G HA3 0.164 4.122 3.960 -0.002 0.000 0.174 81 G C 0.230 175.134 174.900 0.007 0.000 1.370 81 G CA -0.422 44.684 45.100 0.010 0.000 1.040 81 G HN 0.364 nan 8.290 nan 0.000 0.582 82 K N 0.103 120.507 120.400 0.006 0.000 2.365 82 K HA 0.149 4.468 4.320 -0.002 0.000 0.195 82 K C -0.385 176.218 176.600 0.006 0.000 1.079 82 K CA 0.389 56.679 56.287 0.005 0.000 0.979 82 K CB 0.371 32.873 32.500 0.003 0.000 0.929 82 K HN 0.571 nan 8.250 nan 0.000 0.523 83 N N 0.457 119.160 118.700 0.005 0.000 3.987 83 N HA -0.056 4.683 4.740 -0.002 0.000 0.170 83 N C -1.665 173.848 175.510 0.005 0.000 1.436 83 N CA -0.278 52.775 53.050 0.005 0.000 0.843 83 N CB -0.399 38.090 38.487 0.003 0.000 1.734 83 N HN 0.012 nan 8.380 nan 0.000 0.746 84 E N 1.231 121.435 120.200 0.006 0.000 2.202 84 E HA -0.219 4.130 4.350 -0.002 0.000 0.169 84 E C -0.323 176.281 176.600 0.006 0.000 1.536 84 E CA 0.496 56.900 56.400 0.006 0.000 0.664 84 E CB -1.201 28.502 29.700 0.005 0.000 1.064 84 E HN 0.621 nan 8.360 nan 0.000 0.327 85 L N 2.416 123.643 121.223 0.006 0.000 2.742 85 L HA -0.064 4.275 4.340 -0.002 0.000 0.275 85 L C 1.329 178.202 176.870 0.005 0.000 1.141 85 L CA 0.112 54.955 54.840 0.005 0.000 0.987 85 L CB -0.150 41.912 42.059 0.004 0.000 1.319 85 L HN 0.357 nan 8.230 nan 0.000 0.478 86 D N 4.225 124.627 120.400 0.004 0.000 2.865 86 D HA -0.269 4.370 4.640 -0.002 0.000 0.271 86 D C -0.547 175.756 176.300 0.005 0.000 1.158 86 D CA 2.205 56.208 54.000 0.004 0.000 1.048 86 D CB -1.041 39.761 40.800 0.003 0.000 1.380 86 D HN 0.536 nan 8.370 nan 0.000 0.520 87 P HA 0.008 nan 4.420 nan 0.000 0.241 87 P C 0.380 177.684 177.300 0.005 0.000 1.191 87 P CA 1.151 64.253 63.100 0.004 0.000 0.771 87 P CB 0.322 32.024 31.700 0.003 0.000 0.929 88 E N -0.436 119.767 120.200 0.006 0.000 2.447 88 E HA 0.215 4.564 4.350 -0.002 0.000 0.204 88 E C 0.664 177.270 176.600 0.010 0.000 0.977 88 E CA -0.222 56.182 56.400 0.006 0.000 0.950 88 E CB 0.411 30.113 29.700 0.003 0.000 0.975 88 E HN 0.129 nan 8.360 nan 0.000 0.496 89 A N 2.356 125.184 122.820 0.013 0.000 2.524 89 A HA 0.008 4.326 4.320 -0.002 0.000 0.250 89 A C -0.102 177.497 177.584 0.024 0.000 1.078 89 A CA -0.071 51.977 52.037 0.019 0.000 0.761 89 A CB 0.107 19.119 19.000 0.020 0.000 1.012 89 A HN -0.051 nan 8.150 nan 0.000 0.500 90 D N 1.961 122.380 120.400 0.032 0.000 2.455 90 D HA 0.162 4.800 4.640 -0.002 0.000 0.241 90 D C 0.359 176.687 176.300 0.047 0.000 1.138 90 D CA 0.749 54.770 54.000 0.035 0.000 0.877 90 D CB 0.742 41.565 40.800 0.039 0.000 1.187 90 D HN 0.431 nan 8.370 nan 0.000 0.451 91 S N 1.787 117.508 115.700 0.034 0.000 2.564 91 S HA -0.009 4.460 4.470 -0.002 0.000 0.278 91 S C 1.095 175.731 174.600 0.061 0.000 1.333 91 S CA -0.643 57.585 58.200 0.047 0.000 1.048 91 S CB 0.526 63.736 63.200 0.017 0.000 0.900 91 S HN 0.376 nan 8.310 nan 0.000 0.505 92 F N 3.597 123.499 119.950 -0.081 0.000 2.069 92 F HA -0.204 4.322 4.527 -0.002 0.000 0.298 92 F C 2.104 177.800 175.800 -0.172 0.000 1.113 92 F CA 2.343 60.263 58.000 -0.132 0.000 1.214 92 F CB -0.562 38.337 39.000 -0.167 0.000 0.978 92 F HN 0.745 nan 8.300 nan 0.000 0.474 93 D N 0.542 120.864 120.400 -0.131 0.000 2.158 93 D HA -0.301 4.338 4.640 -0.002 0.000 0.197 93 D C 1.774 177.923 176.300 -0.251 0.000 0.995 93 D CA 2.099 55.954 54.000 -0.242 0.000 0.846 93 D CB -1.070 39.658 40.800 -0.120 0.000 0.941 93 D HN 0.569 nan 8.370 nan 0.000 0.456 94 K N 0.527 120.830 120.400 -0.161 0.000 2.217 94 K HA 0.004 4.323 4.320 -0.002 0.000 0.202 94 K C 1.943 178.455 176.600 -0.146 0.000 1.051 94 K CA 0.839 57.053 56.287 -0.121 0.000 0.952 94 K CB -0.257 32.210 32.500 -0.055 0.000 0.736 94 K HN 0.111 nan 8.250 nan 0.000 0.453 95 V N 1.651 121.439 119.914 -0.209 0.000 2.453 95 V HA -0.156 3.963 4.120 -0.002 0.000 0.247 95 V C 2.249 178.176 176.094 -0.278 0.000 1.048 95 V CA 1.063 63.249 62.300 -0.189 0.000 1.049 95 V CB -0.304 31.425 31.823 -0.157 0.000 0.672 95 V HN 0.337 nan 8.190 nan 0.000 0.457 96 I N -0.389 119.882 120.570 -0.499 0.000 2.546 96 I HA -0.133 4.036 4.170 -0.002 0.000 0.255 96 I C 2.329 178.269 176.117 -0.294 0.000 1.163 96 I CA 1.164 62.187 61.300 -0.462 0.000 1.457 96 I CB -1.034 36.531 38.000 -0.724 0.000 1.092 96 I HN 0.309 nan 8.210 nan 0.000 0.434 97 L N 2.515 123.590 121.223 -0.248 0.000 1.990 97 L HA -0.134 4.205 4.340 -0.002 0.000 0.213 97 L C -0.432 176.345 176.870 -0.155 0.000 1.072 97 L CA 2.553 57.283 54.840 -0.184 0.000 0.755 97 L CB -1.982 39.991 42.059 -0.144 0.000 0.889 97 L HN 0.105 nan 8.230 nan 0.000 0.432 98 P HA -0.140 nan 4.420 nan 0.000 0.217 98 P C 1.909 179.094 177.300 -0.191 0.000 1.150 98 P CA 1.283 64.279 63.100 -0.172 0.000 0.832 98 P CB -0.145 31.439 31.700 -0.193 0.000 0.787 99 I N 0.408 120.873 120.570 -0.175 0.000 2.163 99 I HA -0.146 4.023 4.170 -0.002 0.000 0.240 99 I C 2.455 178.576 176.117 0.007 0.000 1.081 99 I CA 1.074 62.319 61.300 -0.092 0.000 1.353 99 I CB -2.199 35.758 38.000 -0.070 0.000 1.054 99 I HN -0.095 nan 8.210 nan 0.000 0.407 100 A N 0.136 122.886 122.820 -0.116 0.000 1.908 100 A HA -0.265 4.054 4.320 -0.002 0.000 0.218 100 A C 2.633 180.204 177.584 -0.022 0.000 1.181 100 A CA 2.422 54.389 52.037 -0.117 0.000 0.627 100 A CB -1.086 17.790 19.000 -0.207 0.000 0.818 100 A HN 0.449 nan 8.150 nan 0.000 0.445 101 S N -1.158 114.504 115.700 -0.063 0.000 2.365 101 S HA -0.263 4.206 4.470 -0.002 0.000 0.225 101 S C 2.049 176.615 174.600 -0.057 0.000 1.039 101 S CA 2.217 60.379 58.200 -0.063 0.000 1.033 101 S CB -0.389 62.755 63.200 -0.094 0.000 0.887 101 S HN 0.520 nan 8.310 nan 0.000 0.447 102 M N 0.132 119.695 119.600 -0.062 0.000 2.159 102 M HA 0.098 4.577 4.480 -0.002 0.000 0.263 102 M C 1.461 177.723 176.300 -0.063 0.000 1.063 102 M CA 1.511 56.736 55.300 -0.125 0.000 1.110 102 M CB -0.688 31.816 32.600 -0.161 0.000 1.374 102 M HN 0.393 nan 8.290 nan 0.000 0.411 103 F N -0.871 119.038 119.950 -0.068 0.000 2.102 103 F HA -0.180 4.346 4.527 -0.002 0.000 0.298 103 F C 2.312 178.124 175.800 0.019 0.000 1.105 103 F CA 1.629 59.649 58.000 0.034 0.000 1.239 103 F CB -1.151 37.899 39.000 0.083 0.000 0.991 103 F HN -0.085 nan 8.300 nan 0.000 0.474 104 V N 0.275 120.280 119.914 0.152 0.000 2.287 104 V HA -0.344 3.774 4.120 -0.002 0.000 0.248 104 V C 2.438 178.546 176.094 0.023 0.000 1.053 104 V CA 2.274 64.615 62.300 0.068 0.000 1.027 104 V CB -0.678 31.154 31.823 0.016 0.000 0.646 104 V HN 0.302 nan 8.190 nan 0.000 0.447 105 K N -0.156 120.212 120.400 -0.053 0.000 2.057 105 K HA -0.162 4.157 4.320 -0.002 0.000 0.207 105 K C 2.283 178.808 176.600 -0.125 0.000 1.049 105 K CA 1.876 58.099 56.287 -0.106 0.000 0.931 105 K CB -0.194 32.177 32.500 -0.214 0.000 0.714 105 K HN 0.434 nan 8.250 nan 0.000 0.440 106 S N 0.397 115.980 115.700 -0.194 0.000 2.368 106 S HA -0.086 4.383 4.470 -0.002 0.000 0.224 106 S C 1.926 176.588 174.600 0.103 0.000 1.029 106 S CA 1.127 59.233 58.200 -0.156 0.000 0.988 106 S CB -0.094 62.988 63.200 -0.196 0.000 0.838 106 S HN 0.138 nan 8.310 nan 0.000 0.462 107 V N 2.438 122.477 119.914 0.209 0.000 2.332 107 V HA -0.162 3.957 4.120 -0.002 0.000 0.248 107 V C 2.487 178.799 176.094 0.363 0.000 1.055 107 V CA 1.597 64.114 62.300 0.362 0.000 1.038 107 V CB -0.565 31.403 31.823 0.242 0.000 0.651 107 V HN 0.419 nan 8.190 nan 0.000 0.450 108 E N -0.133 120.194 120.200 0.211 0.000 2.150 108 E HA -0.157 4.192 4.350 -0.002 0.000 0.193 108 E C 2.289 178.989 176.600 0.167 0.000 0.985 108 E CA 1.656 58.166 56.400 0.183 0.000 0.814 108 E CB -0.559 29.204 29.700 0.105 0.000 0.752 108 E HN 0.607 nan 8.360 nan 0.000 0.466 109 T N 0.776 115.403 114.554 0.122 0.000 2.746 109 T HA -0.088 4.261 4.350 -0.002 0.000 0.267 109 T C 1.708 176.429 174.700 0.035 0.000 1.039 109 T CA 0.901 63.052 62.100 0.085 0.000 1.142 109 T CB -0.386 68.512 68.868 0.050 0.000 0.866 109 T HN 0.130 nan 8.240 nan 0.000 0.444 110 F N 1.298 121.271 119.950 0.039 0.000 2.234 110 F HA -0.055 4.471 4.527 -0.002 0.000 0.299 110 F C 2.358 178.157 175.800 -0.002 0.000 1.087 110 F CA 0.711 58.672 58.000 -0.065 0.000 1.340 110 F CB -0.156 38.799 39.000 -0.075 0.000 1.031 110 F HN 0.111 nan 8.300 nan 0.000 0.500 111 D N 0.583 121.153 120.400 0.283 0.000 2.104 111 D HA -0.175 4.464 4.640 -0.002 0.000 0.194 111 D C 2.152 178.494 176.300 0.071 0.000 0.994 111 D CA 1.437 55.463 54.000 0.043 0.000 0.830 111 D CB -0.179 40.725 40.800 0.173 0.000 0.959 111 D HN 0.210 nan 8.370 nan 0.000 0.452 112 L N -0.336 120.963 121.223 0.127 0.000 2.027 112 L HA -0.105 4.234 4.340 -0.002 0.000 0.206 112 L C 2.484 179.410 176.870 0.093 0.000 1.074 112 L CA 0.552 55.494 54.840 0.171 0.000 0.745 112 L CB -0.495 41.718 42.059 0.257 0.000 0.898 112 L HN 0.177 nan 8.230 nan 0.000 0.433 113 L N 0.165 121.325 121.223 -0.104 0.000 2.017 113 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 113 L C 2.011 178.828 176.870 -0.087 0.000 1.073 113 L CA 1.885 56.418 54.840 -0.513 0.000 0.745 113 L CB -0.844 40.882 42.059 -0.555 0.000 0.894 113 L HN 0.237 nan 8.230 nan 0.000 0.432 114 N N -1.860 116.881 118.700 0.069 0.000 2.094 114 N HA -0.310 4.429 4.740 -0.002 0.000 0.191 114 N C 1.873 177.413 175.510 0.049 0.000 1.023 114 N CA 1.712 54.824 53.050 0.102 0.000 0.857 114 N CB -0.409 38.107 38.487 0.048 0.000 1.013 114 N HN 0.448 nan 8.380 nan 0.000 0.426 115 Y N 0.458 120.752 120.300 -0.010 0.000 2.200 115 Y HA -0.275 4.274 4.550 -0.002 0.000 0.290 115 Y C 2.353 178.281 175.900 0.046 0.000 1.137 115 Y CA 1.365 59.470 58.100 0.009 0.000 1.163 115 Y CB -0.463 38.007 38.460 0.017 0.000 0.988 115 Y HN 0.113 nan 8.280 nan 0.000 0.518 116 Y N -0.063 120.260 120.300 0.039 0.000 2.145 116 Y HA -0.245 4.304 4.550 -0.002 0.000 0.286 116 Y C 2.217 178.057 175.900 -0.099 0.000 1.145 116 Y CA 1.998 60.092 58.100 -0.011 0.000 1.148 116 Y CB -0.635 37.824 38.460 -0.002 0.000 0.981 116 Y HN 0.276 nan 8.280 nan 0.000 0.507 117 L N -0.424 120.735 121.223 -0.107 0.000 2.179 117 L HA -0.022 4.317 4.340 -0.002 0.000 0.208 117 L C 2.268 179.029 176.870 -0.181 0.000 1.096 117 L CA 2.396 57.151 54.840 -0.141 0.000 0.779 117 L CB -0.838 41.212 42.059 -0.016 0.000 0.922 117 L HN 0.453 nan 8.230 nan 0.000 0.443 118 T N -5.139 109.313 114.554 -0.169 0.000 3.014 118 T HA 0.102 4.451 4.350 -0.002 0.000 0.250 118 T C 1.516 176.081 174.700 -0.226 0.000 1.060 118 T CA -0.004 62.004 62.100 -0.154 0.000 1.040 118 T CB 0.153 68.975 68.868 -0.076 0.000 0.971 118 T HN 0.299 nan 8.240 nan 0.000 0.497 119 Q N 1.147 120.715 119.800 -0.388 0.000 2.527 119 Q HA 0.334 4.673 4.340 -0.002 0.000 0.194 119 Q C 2.632 178.402 176.000 -0.384 0.000 0.963 119 Q CA 0.813 56.344 55.803 -0.454 0.000 0.861 119 Q CB -0.540 27.692 28.738 -0.844 0.000 1.051 119 Q HN 0.424 nan 8.270 nan 0.000 0.605 120 S N 2.083 117.503 115.700 -0.467 0.000 2.353 120 S HA -0.138 4.331 4.470 -0.002 0.000 0.222 120 S C 1.996 176.429 174.600 -0.278 0.000 1.035 120 S CA 1.328 59.372 58.200 -0.261 0.000 1.025 120 S CB -0.412 62.709 63.200 -0.131 0.000 0.902 120 S HN 0.207 nan 8.310 nan 0.000 0.440 121 L N 1.908 122.854 121.223 -0.462 0.000 2.093 121 L HA -0.057 4.282 4.340 -0.002 0.000 0.208 121 L C 2.251 179.003 176.870 -0.196 0.000 1.085 121 L CA 1.638 56.234 54.840 -0.406 0.000 0.755 121 L CB -0.718 40.998 42.059 -0.572 0.000 0.904 121 L HN 0.149 nan 8.230 nan 0.000 0.435 122 Q N 0.222 119.911 119.800 -0.184 0.000 2.050 122 Q HA -0.227 4.112 4.340 -0.002 0.000 0.202 122 Q C 2.214 178.170 176.000 -0.073 0.000 0.980 122 Q CA 1.866 57.607 55.803 -0.104 0.000 0.840 122 Q CB -0.384 28.291 28.738 -0.105 0.000 0.898 122 Q HN 0.582 nan 8.270 nan 0.000 0.424 123 K N 0.627 120.975 120.400 -0.087 0.000 2.063 123 K HA -0.201 4.118 4.320 -0.002 0.000 0.208 123 K C 2.080 178.657 176.600 -0.037 0.000 1.048 123 K CA 1.361 57.616 56.287 -0.053 0.000 0.928 123 K CB -0.076 32.394 32.500 -0.050 0.000 0.713 123 K HN 0.085 nan 8.250 nan 0.000 0.442 124 E N 1.368 121.538 120.200 -0.050 0.000 2.110 124 E HA -0.119 4.230 4.350 -0.002 0.000 0.193 124 E C 1.728 178.317 176.600 -0.019 0.000 0.988 124 E CA 1.021 57.405 56.400 -0.026 0.000 0.804 124 E CB -0.090 29.595 29.700 -0.025 0.000 0.745 124 E HN 0.248 nan 8.360 nan 0.000 0.458 125 I N 0.065 120.622 120.570 -0.022 0.000 2.315 125 I HA -0.242 3.927 4.170 -0.002 0.000 0.248 125 I C 2.142 178.262 176.117 0.004 0.000 1.117 125 I CA 0.753 62.053 61.300 0.000 0.000 1.404 125 I CB -0.165 37.854 38.000 0.031 0.000 1.071 125 I HN 0.181 nan 8.210 nan 0.000 0.419 126 L N -0.304 120.919 121.223 -0.000 0.000 2.093 126 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 126 L C 2.729 179.600 176.870 0.002 0.000 1.085 126 L CA 1.348 56.191 54.840 0.004 0.000 0.755 126 L CB -0.503 41.556 42.059 0.000 0.000 0.904 126 L HN 0.256 nan 8.230 nan 0.000 0.435 127 S N -0.171 115.528 115.700 -0.002 0.000 2.402 127 S HA -0.165 4.304 4.470 -0.002 0.000 0.229 127 S C 1.955 176.555 174.600 0.000 0.000 1.021 127 S CA 1.218 59.419 58.200 0.001 0.000 0.974 127 S CB 0.040 63.242 63.200 0.003 0.000 0.800 127 S HN 0.334 nan 8.310 nan 0.000 0.484 128 K N -0.283 120.115 120.400 -0.003 0.000 2.262 128 K HA 0.060 4.379 4.320 -0.002 0.000 0.200 128 K C 1.829 178.422 176.600 -0.012 0.000 1.049 128 K CA 1.381 57.663 56.287 -0.009 0.000 0.979 128 K CB 0.158 32.648 32.500 -0.018 0.000 0.773 128 K HN 0.649 nan 8.250 nan 0.000 0.474 129 T N -2.968 111.582 114.554 -0.007 0.000 2.969 129 T HA 0.201 4.550 4.350 -0.002 0.000 0.258 129 T C 0.915 175.618 174.700 0.005 0.000 0.962 129 T CA -0.382 61.715 62.100 -0.005 0.000 0.903 129 T CB 0.199 69.064 68.868 -0.005 0.000 1.177 129 T HN 0.112 nan 8.240 nan 0.000 0.511 130 L N 0.807 122.034 121.223 0.008 0.000 4.312 130 L HA -0.171 4.168 4.340 -0.002 0.000 0.427 130 L C -0.112 176.771 176.870 0.022 0.000 1.149 130 L CA 0.721 55.569 54.840 0.013 0.000 0.978 130 L CB -1.462 40.603 42.059 0.010 0.000 1.963 130 L HN 0.445 nan 8.230 nan 0.000 0.970 131 N N 0.743 119.462 118.700 0.031 0.000 2.589 131 N HA 0.180 4.919 4.740 -0.002 0.000 0.232 131 N C 0.865 176.417 175.510 0.070 0.000 1.015 131 N CA -0.069 53.011 53.050 0.049 0.000 0.931 131 N CB 0.928 39.445 38.487 0.050 0.000 1.150 131 N HN 0.188 nan 8.380 nan 0.000 0.512 132 E N 1.155 121.392 120.200 0.061 0.000 2.268 132 E HA -0.111 4.238 4.350 -0.002 0.000 0.195 132 E C 0.215 176.873 176.600 0.097 0.000 0.995 132 E CA 0.664 57.102 56.400 0.064 0.000 0.836 132 E CB 0.359 30.082 29.700 0.039 0.000 0.763 132 E HN 0.558 nan 8.360 nan 0.000 0.491 133 D N 0.406 120.878 120.400 0.119 0.000 2.263 133 D HA -0.134 4.505 4.640 -0.002 0.000 0.208 133 D C 1.476 177.973 176.300 0.328 0.000 0.971 133 D CA 0.836 54.944 54.000 0.180 0.000 0.867 133 D CB 0.051 40.963 40.800 0.186 0.000 0.929 133 D HN 0.240 nan 8.370 nan 0.000 0.492 134 L N 0.350 121.746 121.223 0.288 0.000 2.591 134 L HA 0.086 4.425 4.340 -0.002 0.000 0.228 134 L C 1.059 178.114 176.870 0.308 0.000 1.133 134 L CA 0.105 55.163 54.840 0.364 0.000 0.880 134 L CB -0.249 41.944 42.059 0.224 0.000 1.033 134 L HN 0.001 nan 8.230 nan 0.000 0.450 135 T N -2.075 112.603 114.554 0.208 0.000 2.927 135 T HA 0.517 4.866 4.350 -0.002 0.000 0.281 135 T C 0.006 174.754 174.700 0.080 0.000 0.998 135 T CA -0.714 61.445 62.100 0.097 0.000 1.019 135 T CB 1.615 70.511 68.868 0.047 0.000 1.061 135 T HN -0.086 nan 8.240 nan 0.000 0.518 136 L N 1.238 122.460 121.223 -0.001 0.000 2.436 136 L HA 0.307 4.645 4.340 -0.002 0.000 0.265 136 L C 1.328 178.183 176.870 -0.024 0.000 1.168 136 L CA -0.701 54.125 54.840 -0.022 0.000 0.815 136 L CB 0.679 42.712 42.059 -0.044 0.000 1.109 136 L HN 0.769 nan 8.230 nan 0.000 0.462 137 T N 1.013 115.541 114.554 -0.043 0.000 2.860 137 T HA 0.137 4.486 4.350 -0.002 0.000 0.299 137 T C 1.091 175.775 174.700 -0.027 0.000 1.045 137 T CA 0.252 62.328 62.100 -0.041 0.000 1.071 137 T CB 1.435 70.265 68.868 -0.064 0.000 0.985 137 T HN 0.753 nan 8.240 nan 0.000 0.537 138 A N 2.636 125.443 122.820 -0.023 0.000 2.019 138 A HA -0.047 4.272 4.320 -0.002 0.000 0.219 138 A C 1.990 179.565 177.584 -0.016 0.000 1.164 138 A CA 1.496 53.524 52.037 -0.016 0.000 0.644 138 A CB -0.439 18.553 19.000 -0.013 0.000 0.805 138 A HN 0.855 nan 8.150 nan 0.000 0.449 139 E N 0.358 120.543 120.200 -0.025 0.000 2.158 139 E HA -0.092 4.257 4.350 -0.002 0.000 0.191 139 E C 2.300 178.880 176.600 -0.032 0.000 0.982 139 E CA 1.248 57.630 56.400 -0.030 0.000 0.823 139 E CB -0.315 29.361 29.700 -0.040 0.000 0.766 139 E HN 0.763 nan 8.360 nan 0.000 0.468 140 S N 0.520 116.205 115.700 -0.026 0.000 2.368 140 S HA -0.110 4.359 4.470 -0.002 0.000 0.224 140 S C 2.095 176.702 174.600 0.011 0.000 1.029 140 S CA 0.711 58.905 58.200 -0.010 0.000 0.988 140 S CB -0.480 62.748 63.200 0.045 0.000 0.838 140 S HN 0.181 nan 8.310 nan 0.000 0.462 141 I N 0.866 121.445 120.570 0.015 0.000 2.226 141 I HA -0.124 4.045 4.170 -0.002 0.000 0.245 141 I C 2.374 178.513 176.117 0.037 0.000 1.100 141 I CA 0.755 62.072 61.300 0.029 0.000 1.374 141 I CB -0.433 37.572 38.000 0.009 0.000 1.057 141 I HN 0.247 nan 8.210 nan 0.000 0.413 142 L N 0.958 122.193 121.223 0.020 0.000 2.012 142 L HA -0.220 4.118 4.340 -0.002 0.000 0.210 142 L C 2.685 179.573 176.870 0.029 0.000 1.073 142 L CA 2.285 57.142 54.840 0.027 0.000 0.748 142 L CB -1.259 40.805 42.059 0.009 0.000 0.891 142 L HN 0.233 nan 8.230 nan 0.000 0.431 143 A N -1.052 121.762 122.820 -0.011 0.000 1.969 143 A HA -0.161 4.157 4.320 -0.002 0.000 0.218 143 A C 2.336 179.921 177.584 0.002 0.000 1.169 143 A CA 1.590 53.602 52.037 -0.041 0.000 0.635 143 A CB -0.645 18.273 19.000 -0.138 0.000 0.810 143 A HN 0.410 nan 8.150 nan 0.000 0.445 144 I N -0.230 120.365 120.570 0.041 0.000 2.179 144 I HA -0.228 3.940 4.170 -0.002 0.000 0.242 144 I C 1.808 178.057 176.117 0.221 0.000 1.088 144 I CA 1.516 62.913 61.300 0.162 0.000 1.357 144 I CB -0.313 37.806 38.000 0.199 0.000 1.051 144 I HN 0.215 nan 8.210 nan 0.000 0.409 145 D N 0.319 120.824 120.400 0.175 0.000 2.178 145 D HA -0.198 4.441 4.640 -0.002 0.000 0.202 145 D C 1.743 178.220 176.300 0.296 0.000 0.974 145 D CA 1.162 55.299 54.000 0.229 0.000 0.841 145 D CB -0.274 40.624 40.800 0.163 0.000 0.953 145 D HN 0.276 nan 8.370 nan 0.000 0.478 146 D N -0.575 119.956 120.400 0.218 0.000 2.123 146 D HA -0.076 4.563 4.640 -0.002 0.000 0.200 146 D C 1.747 178.243 176.300 0.327 0.000 0.976 146 D CA 1.178 55.327 54.000 0.249 0.000 0.831 146 D CB -0.030 40.850 40.800 0.134 0.000 0.974 146 D HN 0.024 nan 8.370 nan 0.000 0.469 147 T N -0.745 113.937 114.554 0.213 0.000 2.777 147 T HA -0.163 4.185 4.350 -0.002 0.000 0.266 147 T C 1.648 176.524 174.700 0.292 0.000 1.040 147 T CA 1.218 63.425 62.100 0.179 0.000 1.141 147 T CB -0.635 68.239 68.868 0.010 0.000 0.868 147 T HN 0.276 nan 8.240 nan 0.000 0.444 148 Y N 2.962 123.388 120.300 0.210 0.000 2.128 148 Y HA -0.204 4.345 4.550 -0.002 0.000 0.284 148 Y C 2.173 178.288 175.900 0.358 0.000 1.154 148 Y CA 1.376 59.645 58.100 0.282 0.000 1.149 148 Y CB -0.550 38.075 38.460 0.275 0.000 0.976 148 Y HN 0.089 nan 8.280 nan 0.000 0.505 149 N N -0.291 118.640 118.700 0.385 0.000 2.149 149 N HA -0.190 4.549 4.740 -0.002 0.000 0.188 149 N C 1.516 177.119 175.510 0.156 0.000 1.019 149 N CA 1.932 55.159 53.050 0.295 0.000 0.857 149 N CB -0.641 37.963 38.487 0.196 0.000 0.997 149 N HN 0.577 nan 8.380 nan 0.000 0.426 150 H N -1.137 118.064 119.070 0.219 0.000 2.428 150 H HA 0.098 4.653 4.556 -0.002 0.000 0.296 150 H C 1.453 176.854 175.328 0.122 0.000 1.062 150 H CA 0.853 57.031 56.048 0.215 0.000 1.350 150 H CB -0.137 29.712 29.762 0.145 0.000 1.403 150 H HN 0.146 nan 8.280 nan 0.000 0.533 151 F N -0.565 119.461 119.950 0.128 0.000 2.206 151 F HA -0.150 4.376 4.527 -0.002 0.000 0.298 151 F C 2.274 178.146 175.800 0.119 0.000 1.090 151 F CA 0.591 58.685 58.000 0.156 0.000 1.323 151 F CB -0.368 38.700 39.000 0.114 0.000 1.028 151 F HN -0.042 nan 8.300 nan 0.000 0.492 152 V N 0.037 120.026 119.914 0.124 0.000 2.261 152 V HA -0.327 3.792 4.120 -0.002 0.000 0.246 152 V C 2.450 178.567 176.094 0.040 0.000 1.047 152 V CA 2.120 64.400 62.300 -0.033 0.000 1.015 152 V CB -0.545 31.126 31.823 -0.253 0.000 0.642 152 V HN 0.156 nan 8.190 nan 0.000 0.446 153 K N 0.059 120.555 120.400 0.159 0.000 2.057 153 K HA -0.192 4.127 4.320 -0.002 0.000 0.207 153 K C 1.906 178.408 176.600 -0.164 0.000 1.049 153 K CA 1.675 58.054 56.287 0.153 0.000 0.931 153 K CB -0.732 31.956 32.500 0.312 0.000 0.714 153 K HN 0.361 nan 8.250 nan 0.000 0.440 154 F N 0.858 120.406 119.950 -0.670 0.000 2.126 154 F HA -0.198 4.328 4.527 -0.002 0.000 0.299 154 F C 1.937 177.455 175.800 -0.470 0.000 1.096 154 F CA 1.890 59.240 58.000 -1.083 0.000 1.255 154 F CB -0.665 37.732 39.000 -1.005 0.000 0.997 154 F HN 0.018 nan 8.300 nan 0.000 0.479 155 S N -0.102 115.393 115.700 -0.341 0.000 2.356 155 S HA -0.269 4.200 4.470 -0.002 0.000 0.223 155 S C 2.000 176.408 174.600 -0.320 0.000 1.032 155 S CA 1.287 59.273 58.200 -0.356 0.000 1.005 155 S CB -0.591 62.603 63.200 -0.011 0.000 0.867 155 S HN 0.592 nan 8.310 nan 0.000 0.449 156 Q N -0.462 119.229 119.800 -0.183 0.000 2.096 156 Q HA -0.234 4.105 4.340 -0.002 0.000 0.204 156 Q C 1.962 177.858 176.000 -0.173 0.000 0.982 156 Q CA 1.860 57.587 55.803 -0.127 0.000 0.850 156 Q CB -0.268 28.459 28.738 -0.019 0.000 0.901 156 Q HN 0.712 nan 8.270 nan 0.000 0.422 157 W N 0.967 122.080 121.300 -0.312 0.000 2.333 157 W HA -0.225 4.434 4.660 -0.002 0.000 0.316 157 W C 1.937 178.276 176.519 -0.301 0.000 1.215 157 W CA 2.021 59.197 57.345 -0.281 0.000 1.278 157 W CB -0.374 28.886 29.460 -0.334 0.000 1.154 157 W HN 0.121 nan 8.180 nan 0.000 0.486 158 M N -0.164 118.866 119.600 -0.950 0.000 2.106 158 M HA -0.260 4.219 4.480 -0.002 0.000 0.259 158 M C 2.091 178.046 176.300 -0.576 0.000 1.068 158 M CA 2.017 56.766 55.300 -0.918 0.000 1.100 158 M CB -0.916 31.250 32.600 -0.723 0.000 1.351 158 M HN 0.098 nan 8.290 nan 0.000 0.404 159 I N -0.415 119.890 120.570 -0.441 0.000 2.233 159 I HA -0.215 3.954 4.170 -0.002 0.000 0.243 159 I C 2.513 178.479 176.117 -0.252 0.000 1.093 159 I CA 1.009 62.133 61.300 -0.293 0.000 1.380 159 I CB -0.295 37.572 38.000 -0.222 0.000 1.067 159 I HN 0.236 nan 8.210 nan 0.000 0.413 160 E N 0.521 120.570 120.200 -0.253 0.000 2.107 160 E HA -0.147 4.201 4.350 -0.002 0.000 0.191 160 E C 2.316 178.802 176.600 -0.191 0.000 0.982 160 E CA 1.524 57.821 56.400 -0.172 0.000 0.809 160 E CB -0.281 29.357 29.700 -0.102 0.000 0.756 160 E HN 0.470 nan 8.360 nan 0.000 0.459 161 S N 0.397 115.885 115.700 -0.353 0.000 2.442 161 S HA -0.059 4.410 4.470 -0.002 0.000 0.236 161 S C 1.885 176.405 174.600 -0.133 0.000 1.007 161 S CA 0.629 58.664 58.200 -0.275 0.000 0.965 161 S CB -0.263 62.607 63.200 -0.550 0.000 0.773 161 S HN 0.188 nan 8.310 nan 0.000 0.504 162 L N 0.082 121.207 121.223 -0.163 0.000 2.607 162 L HA 0.397 4.735 4.340 -0.002 0.000 0.228 162 L C 0.824 177.639 176.870 -0.092 0.000 1.123 162 L CA -0.292 54.487 54.840 -0.102 0.000 0.890 162 L CB -0.277 41.684 42.059 -0.162 0.000 1.103 162 L HN 0.174 nan 8.230 nan 0.000 0.468 163 R N 1.002 121.444 120.500 -0.096 0.000 3.416 163 R HA -0.183 4.155 4.340 -0.002 0.000 0.263 163 R C 0.889 177.140 176.300 -0.082 0.000 1.053 163 R CA 0.837 56.893 56.100 -0.074 0.000 0.705 163 R CB -1.787 28.487 30.300 -0.045 0.000 1.124 163 R HN 0.561 nan 8.270 nan 0.000 0.444 164 I N -3.498 117.005 120.570 -0.111 0.000 3.904 164 I HA 0.246 4.415 4.170 -0.002 0.000 0.333 164 I C 1.036 177.095 176.117 -0.097 0.000 1.361 164 I CA -0.142 61.093 61.300 -0.108 0.000 1.116 164 I CB 0.431 38.346 38.000 -0.141 0.000 1.028 164 I HN 0.108 nan 8.210 nan 0.000 0.398 165 G N 1.528 110.275 108.800 -0.088 0.000 2.539 165 G HA2 0.502 4.460 3.960 -0.002 0.000 0.258 165 G HA3 0.502 4.460 3.960 -0.002 0.000 0.258 165 G C -0.372 174.495 174.900 -0.056 0.000 1.202 165 G CA 0.349 45.403 45.100 -0.076 0.000 0.851 165 G HN 0.565 nan 8.290 nan 0.000 0.556 166 S N -0.592 115.078 115.700 -0.049 0.000 2.595 166 S HA 0.254 4.723 4.470 -0.002 0.000 0.270 166 S C 0.689 175.271 174.600 -0.030 0.000 1.145 166 S CA -0.810 57.368 58.200 -0.036 0.000 0.825 166 S CB 1.097 64.275 63.200 -0.036 0.000 1.107 166 S HN 0.460 nan 8.310 nan 0.000 0.461 167 N N 0.568 119.255 118.700 -0.022 0.000 2.184 167 N HA -0.111 4.628 4.740 -0.002 0.000 0.190 167 N C 1.438 176.937 175.510 -0.018 0.000 1.011 167 N CA 1.752 54.793 53.050 -0.016 0.000 0.867 167 N CB -0.640 37.841 38.487 -0.011 0.000 0.993 167 N HN 0.587 nan 8.380 nan 0.000 0.433 168 L N -0.088 121.122 121.223 -0.023 0.000 2.554 168 L HA 0.006 4.345 4.340 -0.002 0.000 0.226 168 L C 1.364 178.216 176.870 -0.030 0.000 1.137 168 L CA 0.233 55.059 54.840 -0.024 0.000 0.863 168 L CB 0.069 42.113 42.059 -0.025 0.000 0.985 168 L HN 0.062 nan 8.230 nan 0.000 0.451 169 L N -1.268 119.933 121.223 -0.036 0.000 2.858 169 L HA 0.296 4.635 4.340 -0.002 0.000 0.251 169 L C 0.111 176.956 176.870 -0.042 0.000 1.149 169 L CA 0.270 55.083 54.840 -0.045 0.000 0.955 169 L CB 0.132 42.154 42.059 -0.062 0.000 1.289 169 L HN -0.022 nan 8.230 nan 0.000 0.542 170 D N 0.512 120.893 120.400 -0.032 0.000 2.382 170 D HA 0.224 4.862 4.640 -0.002 0.000 0.245 170 D C -0.038 176.247 176.300 -0.024 0.000 1.120 170 D CA 0.296 54.278 54.000 -0.030 0.000 0.890 170 D CB 1.172 41.961 40.800 -0.018 0.000 1.201 170 D HN 0.016 nan 8.370 nan 0.000 0.433 171 L N 2.123 123.324 121.223 -0.038 0.000 2.312 171 L HA 0.138 4.476 4.340 -0.002 0.000 0.281 171 L C 1.917 178.773 176.870 -0.023 0.000 1.070 171 L CA -0.358 54.462 54.840 -0.034 0.000 0.805 171 L CB 1.226 43.235 42.059 -0.083 0.000 1.174 171 L HN 0.489 nan 8.230 nan 0.000 0.434 172 E N 2.049 122.256 120.200 0.012 0.000 2.086 172 E HA -0.275 4.074 4.350 -0.002 0.000 0.205 172 E C 1.840 178.474 176.600 0.057 0.000 1.027 172 E CA 2.017 58.438 56.400 0.036 0.000 0.830 172 E CB 0.145 29.863 29.700 0.029 0.000 0.751 172 E HN 0.557 nan 8.360 nan 0.000 0.456 173 V N -0.026 119.901 119.914 0.022 0.000 2.515 173 V HA -0.175 3.944 4.120 -0.002 0.000 0.250 173 V C 2.167 178.223 176.094 -0.063 0.000 1.058 173 V CA 1.396 63.716 62.300 0.034 0.000 1.064 173 V CB 0.162 32.008 31.823 0.038 0.000 0.675 173 V HN 0.203 nan 8.190 nan 0.000 0.461 174 V N -0.348 119.434 119.914 -0.221 0.000 2.346 174 V HA -0.170 3.949 4.120 -0.002 0.000 0.244 174 V C 2.585 178.684 176.094 0.009 0.000 1.037 174 V CA 1.829 64.010 62.300 -0.197 0.000 1.029 174 V CB -0.609 31.090 31.823 -0.206 0.000 0.663 174 V HN 0.493 nan 8.190 nan 0.000 0.454 175 Q N -0.813 119.004 119.800 0.027 0.000 2.135 175 Q HA -0.222 4.117 4.340 -0.002 0.000 0.204 175 Q C 2.098 178.167 176.000 0.115 0.000 0.981 175 Q CA 1.845 57.686 55.803 0.063 0.000 0.856 175 Q CB -0.607 28.165 28.738 0.057 0.000 0.902 175 Q HN 0.649 nan 8.270 nan 0.000 0.425 176 F N 1.212 121.173 119.950 0.018 0.000 2.102 176 F HA -0.189 4.336 4.527 -0.002 0.000 0.298 176 F C 2.209 178.054 175.800 0.075 0.000 1.105 176 F CA 1.426 59.453 58.000 0.045 0.000 1.239 176 F CB -0.468 38.565 39.000 0.055 0.000 0.991 176 F HN 0.053 nan 8.300 nan 0.000 0.474 177 A N 0.547 123.418 122.820 0.084 0.000 1.902 177 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 177 A C 2.302 179.872 177.584 -0.023 0.000 1.181 177 A CA 1.966 54.031 52.037 0.047 0.000 0.623 177 A CB -1.195 17.977 19.000 0.287 0.000 0.818 177 A HN 0.486 nan 8.150 nan 0.000 0.443 178 I N -0.644 119.934 120.570 0.013 0.000 2.058 178 I HA -0.283 3.886 4.170 -0.002 0.000 0.235 178 I C 2.493 178.581 176.117 -0.048 0.000 1.053 178 I CA 1.835 63.135 61.300 0.000 0.000 1.313 178 I CB -0.336 37.676 38.000 0.021 0.000 1.039 178 I HN 0.259 nan 8.210 nan 0.000 0.396 179 K N 0.607 120.971 120.400 -0.060 0.000 2.242 179 K HA -0.186 4.133 4.320 -0.002 0.000 0.206 179 K C 1.540 178.054 176.600 -0.144 0.000 1.045 179 K CA 1.400 57.640 56.287 -0.079 0.000 0.930 179 K CB -0.133 32.341 32.500 -0.043 0.000 0.726 179 K HN 0.226 nan 8.250 nan 0.000 0.462 180 S N 0.351 115.903 115.700 -0.247 0.000 2.906 180 S HA 0.078 4.547 4.470 -0.002 0.000 0.234 180 S C 0.138 174.668 174.600 -0.116 0.000 0.973 180 S CA 0.059 58.113 58.200 -0.242 0.000 1.036 180 S CB 0.261 63.229 63.200 -0.387 0.000 0.798 180 S HN 0.298 nan 8.310 nan 0.000 0.498 181 A N 1.607 124.381 122.820 -0.076 0.000 3.126 181 A HA 0.357 4.676 4.320 -0.002 0.000 0.268 181 A C -0.021 177.544 177.584 -0.032 0.000 1.605 181 A CA -0.468 51.546 52.037 -0.039 0.000 1.305 181 A CB -0.117 18.870 19.000 -0.022 0.000 1.160 181 A HN 0.128 nan 8.150 nan 0.000 0.609 182 D N 0.629 121.008 120.400 -0.035 0.000 2.650 182 D HA 0.162 4.801 4.640 -0.002 0.000 0.265 182 D C 0.150 176.440 176.300 -0.017 0.000 1.339 182 D CA 0.295 54.282 54.000 -0.023 0.000 0.816 182 D CB 0.543 41.328 40.800 -0.025 0.000 1.091 182 D HN 0.738 nan 8.370 nan 0.000 0.483 193 N N 1.645 120.309 118.700 -0.059 0.000 3.298 193 N HA 0.153 4.892 4.740 -0.002 0.000 0.292 193 N C 1.424 176.871 175.510 -0.105 0.000 1.271 193 N CA -0.266 52.745 53.050 -0.066 0.000 1.184 193 N CB 0.428 38.904 38.487 -0.019 0.000 1.452 193 N HN 0.303 nan 8.380 nan 0.000 0.534 194 I N -0.705 119.715 120.570 -0.250 0.000 2.248 194 I HA -0.227 3.942 4.170 -0.002 0.000 0.248 194 I C 0.696 176.727 176.117 -0.143 0.000 1.107 194 I CA 1.619 62.741 61.300 -0.296 0.000 1.373 194 I CB 0.046 37.746 38.000 -0.501 0.000 1.055 194 I HN 0.219 nan 8.210 nan 0.000 0.418 195 F N -0.941 119.036 119.950 0.045 0.000 2.789 195 F HA -0.009 4.517 4.527 -0.002 0.000 0.300 195 F C 1.673 177.501 175.800 0.047 0.000 1.132 195 F CA -0.649 57.382 58.000 0.051 0.000 1.404 195 F CB 0.067 39.105 39.000 0.063 0.000 1.114 195 F HN 0.166 nan 8.300 nan 0.000 0.584 196 L N 0.092 121.426 121.223 0.185 0.000 2.040 196 L HA 0.044 4.383 4.340 -0.002 0.000 0.208 196 L C 1.707 178.634 176.870 0.095 0.000 1.186 196 L CA 1.766 56.685 54.840 0.131 0.000 1.017 196 L CB -0.896 41.209 42.059 0.076 0.000 1.011 196 L HN 0.017 nan 8.230 nan 0.000 0.561 197 Q N 0.333 120.173 119.800 0.066 0.000 2.157 197 Q HA 0.102 4.441 4.340 -0.002 0.000 0.229 197 Q C -0.630 175.404 176.000 0.056 0.000 0.827 197 Q CA -0.045 55.791 55.803 0.053 0.000 1.055 197 Q CB 0.474 29.233 28.738 0.036 0.000 1.157 197 Q HN 0.479 nan 8.270 nan 0.000 0.482 198 E N 1.627 121.868 120.200 0.070 0.000 1.858 198 E HA 0.087 4.435 4.350 -0.002 0.000 0.267 198 E C 0.115 176.776 176.600 0.102 0.000 1.215 198 E CA 0.047 56.493 56.400 0.077 0.000 0.952 198 E CB 0.403 30.148 29.700 0.076 0.000 1.058 198 E HN 0.249 nan 8.360 nan 0.000 0.407 199 I N 3.165 123.788 120.570 0.088 0.000 3.244 199 I HA 0.430 4.599 4.170 -0.002 0.000 0.314 199 I C 0.521 176.710 176.117 0.121 0.000 1.043 199 I CA -0.685 60.670 61.300 0.091 0.000 1.099 199 I CB 0.395 38.434 38.000 0.065 0.000 1.449 199 I HN 0.373 nan 8.210 nan 0.000 0.625 200 L N 0.298 121.594 121.223 0.121 0.000 2.540 200 L HA 0.667 5.005 4.340 -0.002 0.000 0.256 200 L C -2.742 174.193 176.870 0.109 0.000 1.001 200 L CA -0.934 54.002 54.840 0.159 0.000 0.843 200 L CB 2.018 44.237 42.059 0.268 0.000 1.436 200 L HN 0.304 nan 8.230 nan 0.000 0.410 201 P HA 0.243 nan 4.420 nan 0.000 0.230 201 P C 0.267 177.614 177.300 0.080 0.000 1.076 201 P CA 0.502 63.652 63.100 0.083 0.000 1.022 201 P CB 0.803 32.550 31.700 0.079 0.000 0.996 202 V N -1.132 118.857 119.914 0.126 0.000 3.653 202 V HA 0.524 4.642 4.120 -0.002 0.000 0.281 202 V C 0.798 176.969 176.094 0.129 0.000 1.132 202 V CA -0.440 61.935 62.300 0.125 0.000 0.915 202 V CB 0.096 32.004 31.823 0.141 0.000 1.241 202 V HN -0.117 nan 8.190 nan 0.000 0.441 203 N N -0.494 118.281 118.700 0.125 0.000 2.118 203 N HA 0.232 4.971 4.740 -0.002 0.000 0.226 203 N C -0.096 175.446 175.510 0.053 0.000 1.305 203 N CA 0.801 53.899 53.050 0.080 0.000 0.890 203 N CB 1.124 39.646 38.487 0.059 0.000 1.118 203 N HN 0.972 nan 8.380 nan 0.000 0.511 204 S N -1.538 114.195 115.700 0.055 0.000 2.615 204 S HA 0.259 4.728 4.470 -0.002 0.000 0.269 204 S C 0.602 175.157 174.600 -0.075 0.000 1.161 204 S CA -0.582 57.608 58.200 -0.016 0.000 0.817 204 S CB 1.894 65.087 63.200 -0.011 0.000 1.131 204 S HN -0.003 nan 8.310 nan 0.000 0.467 205 E N 0.343 120.397 120.200 -0.243 0.000 2.110 205 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 205 E C 1.216 177.742 176.600 -0.124 0.000 0.988 205 E CA 1.370 57.498 56.400 -0.452 0.000 0.804 205 E CB -0.122 29.157 29.700 -0.701 0.000 0.745 205 E HN 0.640 nan 8.360 nan 0.000 0.458 206 E N 0.698 120.864 120.200 -0.057 0.000 2.097 206 E HA -0.245 4.104 4.350 -0.002 0.000 0.196 206 E C 1.909 178.553 176.600 0.074 0.000 1.000 206 E CA 1.176 57.585 56.400 0.015 0.000 0.804 206 E CB -0.256 29.445 29.700 0.002 0.000 0.740 206 E HN 0.467 nan 8.360 nan 0.000 0.454 207 E N -0.343 119.912 120.200 0.092 0.000 2.107 207 E HA -0.133 4.216 4.350 -0.002 0.000 0.191 207 E C 1.985 178.732 176.600 0.244 0.000 0.982 207 E CA 0.247 56.729 56.400 0.136 0.000 0.809 207 E CB -0.151 29.625 29.700 0.126 0.000 0.756 207 E HN 0.144 nan 8.360 nan 0.000 0.459 208 F N 1.848 121.891 119.950 0.155 0.000 2.126 208 F HA -0.244 4.282 4.527 -0.002 0.000 0.299 208 F C 2.390 178.388 175.800 0.330 0.000 1.096 208 F CA 1.675 59.869 58.000 0.322 0.000 1.255 208 F CB 0.042 39.178 39.000 0.227 0.000 0.997 208 F HN 0.040 nan 8.300 nan 0.000 0.479 209 Q N -0.789 119.235 119.800 0.373 0.000 2.119 209 Q HA -0.155 4.184 4.340 -0.002 0.000 0.201 209 Q C 2.186 178.267 176.000 0.136 0.000 0.972 209 Q CA 1.954 57.922 55.803 0.274 0.000 0.847 209 Q CB -0.634 28.211 28.738 0.178 0.000 0.903 209 Q HN 0.389 nan 8.270 nan 0.000 0.433 210 T N 1.703 116.313 114.554 0.094 0.000 2.737 210 T HA -0.070 4.279 4.350 -0.002 0.000 0.265 210 T C 1.979 176.656 174.700 -0.037 0.000 1.038 210 T CA 0.812 62.927 62.100 0.025 0.000 1.144 210 T CB -0.155 68.727 68.868 0.024 0.000 0.866 210 T HN 0.161 nan 8.240 nan 0.000 0.434 211 L N 1.361 122.550 121.223 -0.057 0.000 2.217 211 L HA -0.040 4.298 4.340 -0.002 0.000 0.211 211 L C 2.758 179.444 176.870 -0.307 0.000 1.107 211 L CA 1.175 55.867 54.840 -0.247 0.000 0.783 211 L CB -0.441 41.441 42.059 -0.295 0.000 0.919 211 L HN 0.359 nan 8.230 nan 0.000 0.442 212 S N -0.425 115.189 115.700 -0.143 0.000 2.470 212 S HA 0.019 4.487 4.470 -0.002 0.000 0.225 212 S C 2.109 176.753 174.600 0.074 0.000 1.006 212 S CA 0.483 58.702 58.200 0.031 0.000 0.934 212 S CB 0.032 63.356 63.200 0.208 0.000 0.778 212 S HN 0.283 nan 8.310 nan 0.000 0.517 213 A N 2.110 124.942 122.820 0.020 0.000 1.902 213 A HA 0.304 4.623 4.320 -0.002 0.000 0.217 213 A C 2.553 180.118 177.584 -0.032 0.000 1.181 213 A CA 1.705 53.740 52.037 -0.004 0.000 0.623 213 A CB -1.544 17.441 19.000 -0.024 0.000 0.818 213 A HN 0.880 nan 8.150 nan 0.000 0.443 214 A N -1.328 121.420 122.820 -0.119 0.000 1.858 214 A HA -0.191 4.128 4.320 -0.002 0.000 0.216 214 A C 2.029 179.457 177.584 -0.261 0.000 1.190 214 A CA 1.433 53.337 52.037 -0.221 0.000 0.617 214 A CB -1.062 17.729 19.000 -0.350 0.000 0.827 214 A HN 0.743 nan 8.150 nan 0.000 0.443 215 W N -0.958 120.163 121.300 -0.299 0.000 2.338 215 W HA -0.195 4.464 4.660 -0.001 0.000 0.304 215 W C 2.459 178.733 176.519 -0.409 0.000 1.212 215 W CA 1.482 58.600 57.345 -0.378 0.000 1.264 215 W CB -0.331 28.875 29.460 -0.423 0.000 1.142 215 W HN 0.586 nan 8.180 nan 0.000 0.512 216 H N -0.768 118.218 119.070 -0.141 0.000 2.353 216 H HA -0.198 4.357 4.556 -0.002 0.000 0.298 216 H C 2.313 177.553 175.328 -0.147 0.000 1.103 216 H CA 2.080 58.031 56.048 -0.162 0.000 1.293 216 H CB -0.394 29.323 29.762 -0.075 0.000 1.372 216 H HN 0.099 nan 8.280 nan 0.000 0.501 217 S N -0.253 115.435 115.700 -0.020 0.000 2.371 217 S HA -0.045 4.424 4.470 -0.002 0.000 0.224 217 S C 2.439 176.930 174.600 -0.181 0.000 1.029 217 S CA 0.857 59.010 58.200 -0.078 0.000 0.978 217 S CB -0.218 62.945 63.200 -0.063 0.000 0.833 217 S HN 0.400 nan 8.310 nan 0.000 0.466 218 I N 1.319 121.749 120.570 -0.234 0.000 2.226 218 I HA -0.178 3.991 4.170 -0.002 0.000 0.245 218 I C 2.128 178.084 176.117 -0.269 0.000 1.100 218 I CA 1.136 62.268 61.300 -0.279 0.000 1.374 218 I CB -0.282 37.499 38.000 -0.365 0.000 1.057 218 I HN 0.312 nan 8.210 nan 0.000 0.413 219 L N -0.076 120.977 121.223 -0.282 0.000 2.093 219 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 219 L C 2.138 178.852 176.870 -0.259 0.000 1.085 219 L CA 1.417 56.046 54.840 -0.351 0.000 0.755 219 L CB -0.654 41.033 42.059 -0.619 0.000 0.904 219 L HN 0.242 nan 8.230 nan 0.000 0.435 220 D N 0.110 120.335 120.400 -0.293 0.000 2.117 220 D HA -0.156 4.483 4.640 -0.002 0.000 0.197 220 D C 2.160 178.374 176.300 -0.143 0.000 0.987 220 D CA 1.407 55.278 54.000 -0.216 0.000 0.829 220 D CB 0.004 40.660 40.800 -0.240 0.000 0.961 220 D HN 0.230 nan 8.370 nan 0.000 0.460 221 G N 0.172 108.878 108.800 -0.158 0.000 2.421 221 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.216 221 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.216 221 G C 1.665 176.476 174.900 -0.148 0.000 1.171 221 G CA 0.539 45.553 45.100 -0.142 0.000 0.775 221 G HN 0.099 nan 8.290 nan 0.000 0.543 222 K N 0.515 120.807 120.400 -0.180 0.000 2.063 222 K HA 0.006 4.325 4.320 -0.002 0.000 0.208 222 K C 2.504 179.037 176.600 -0.112 0.000 1.048 222 K CA 0.720 56.911 56.287 -0.160 0.000 0.928 222 K CB -0.868 31.530 32.500 -0.170 0.000 0.713 222 K HN 0.374 nan 8.250 nan 0.000 0.442 223 L N 0.867 122.041 121.223 -0.082 0.000 2.093 223 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 223 L C 2.289 179.123 176.870 -0.060 0.000 1.085 223 L CA 1.039 55.852 54.840 -0.045 0.000 0.755 223 L CB -0.365 41.703 42.059 0.014 0.000 0.904 223 L HN 0.058 nan 8.230 nan 0.000 0.435 224 S N -0.067 115.591 115.700 -0.069 0.000 2.387 224 S HA -0.082 4.387 4.470 -0.002 0.000 0.226 224 S C 2.225 176.774 174.600 -0.085 0.000 1.026 224 S CA 0.993 59.155 58.200 -0.063 0.000 0.972 224 S CB -0.221 62.945 63.200 -0.056 0.000 0.814 224 S HN 0.477 nan 8.310 nan 0.000 0.477 225 A N 1.626 124.383 122.820 -0.104 0.000 1.933 225 A HA 0.027 4.345 4.320 -0.002 0.000 0.218 225 A C 2.078 179.563 177.584 -0.165 0.000 1.175 225 A CA 0.967 52.934 52.037 -0.117 0.000 0.628 225 A CB -0.705 18.226 19.000 -0.115 0.000 0.814 225 A HN 0.448 nan 8.150 nan 0.000 0.444 226 L N -0.473 120.619 121.223 -0.218 0.000 1.994 226 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 226 L C 1.953 178.524 176.870 -0.498 0.000 1.071 226 L CA 2.176 56.758 54.840 -0.430 0.000 0.745 226 L CB -0.573 41.241 42.059 -0.408 0.000 0.892 226 L HN 0.339 nan 8.230 nan 0.000 0.431 227 D N -0.396 119.866 120.400 -0.229 0.000 2.149 227 D HA -0.246 4.393 4.640 -0.002 0.000 0.198 227 D C 1.989 178.279 176.300 -0.016 0.000 0.990 227 D CA 1.233 55.209 54.000 -0.041 0.000 0.839 227 D CB 0.066 40.869 40.800 0.006 0.000 0.948 227 D HN 0.342 nan 8.370 nan 0.000 0.460 228 E N 0.688 120.846 120.200 -0.070 0.000 2.046 228 E HA -0.138 4.211 4.350 -0.002 0.000 0.190 228 E C 1.765 178.333 176.600 -0.054 0.000 0.982 228 E CA 1.037 57.407 56.400 -0.049 0.000 0.800 228 E CB -0.000 29.665 29.700 -0.058 0.000 0.756 228 E HN 0.011 nan 8.360 nan 0.000 0.449 229 E N 0.069 120.207 120.200 -0.104 0.000 2.110 229 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 229 E C 2.112 178.723 176.600 0.019 0.000 0.988 229 E CA 0.918 57.267 56.400 -0.085 0.000 0.804 229 E CB -0.527 29.092 29.700 -0.134 0.000 0.745 229 E HN 0.451 nan 8.360 nan 0.000 0.458 230 F N 1.232 121.129 119.950 -0.087 0.000 2.171 230 F HA -0.183 4.343 4.527 -0.002 0.000 0.300 230 F C 1.995 177.724 175.800 -0.119 0.000 1.090 230 F CA 0.459 58.398 58.000 -0.102 0.000 1.293 230 F CB 0.129 39.107 39.000 -0.037 0.000 1.013 230 F HN -0.002 nan 8.300 nan 0.000 0.486 231 D N 0.017 120.484 120.400 0.111 0.000 2.144 231 D HA -0.127 4.512 4.640 -0.002 0.000 0.200 231 D C 2.325 178.581 176.300 -0.073 0.000 0.978 231 D CA 0.916 54.932 54.000 0.026 0.000 0.833 231 D CB -0.385 40.434 40.800 0.033 0.000 0.961 231 D HN 0.099 nan 8.370 nan 0.000 0.470 232 V N 1.322 121.186 119.914 -0.083 0.000 2.307 232 V HA -0.196 3.923 4.120 -0.002 0.000 0.245 232 V C 2.786 178.733 176.094 -0.245 0.000 1.045 232 V CA 1.597 63.818 62.300 -0.132 0.000 1.024 232 V CB -0.487 31.277 31.823 -0.098 0.000 0.651 232 V HN 0.154 nan 8.190 nan 0.000 0.449 233 V N -0.667 119.069 119.914 -0.297 0.000 2.490 233 V HA -0.105 4.014 4.120 -0.002 0.000 0.250 233 V C 2.340 177.805 176.094 -1.048 0.000 1.061 233 V CA 1.902 63.878 62.300 -0.541 0.000 1.064 233 V CB -1.307 30.226 31.823 -0.483 0.000 0.670 233 V HN 0.382 nan 8.190 nan 0.000 0.461 234 A N -0.057 122.252 122.820 -0.850 0.000 2.168 234 A HA -0.031 4.288 4.320 -0.002 0.000 0.215 234 A C 2.214 179.486 177.584 -0.521 0.000 1.152 234 A CA 1.668 53.180 52.037 -0.875 0.000 0.716 234 A CB -1.084 17.727 19.000 -0.315 0.000 0.794 234 A HN 0.544 nan 8.150 nan 0.000 0.465 235 T N 0.615 114.927 114.554 -0.404 0.000 2.665 235 T HA -0.185 4.164 4.350 -0.002 0.000 0.268 235 T C 1.742 176.279 174.700 -0.272 0.000 1.035 235 T CA 2.035 63.982 62.100 -0.256 0.000 1.151 235 T CB -0.250 68.499 68.868 -0.197 0.000 0.862 235 T HN 0.637 nan 8.240 nan 0.000 0.438 236 K N -0.635 119.508 120.400 -0.429 0.000 2.519 236 K HA -0.035 4.283 4.320 -0.002 0.000 0.196 236 K C 0.286 176.794 176.600 -0.153 0.000 1.041 236 K CA 0.487 56.599 56.287 -0.291 0.000 0.954 236 K CB 0.108 32.425 32.500 -0.306 0.000 0.774 236 K HN 0.345 nan 8.250 nan 0.000 0.480 237 W N 0.000 121.139 121.300 -0.268 0.000 2.388 237 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 237 W CA 0.000 56.950 57.345 -0.658 0.000 1.226 237 W CB 0.000 29.105 29.460 -0.592 0.000 1.126 237 W HN 0.000 nan 8.180 nan 0.000 0.535