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 2pvq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLYYKVGAA SLAPHIILSE AGLPYELEAV DLKAKKTADG GDYFAVNPRG DATA SEQUENCE AVPALEVKPG TVITQNAAIL QYIGDHSDVA AFKPAYGSIE RARLQEALGF DATA SEQUENCE CSDLHAAFSG LFAPNLSEEA RAGVIANINR RLGQLEAMLS DKNAYWLGDD DATA SEQUENCE FTQPDAYASV IIGWGVGQKL DLSAYPKALK LRERVLARPN VQKAFKEEGL DATA SEQUENCE N 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 0.000 176.335 176.300 0.059 0.000 1.140 1 M CA 0.000 55.337 55.300 0.063 0.000 0.988 1 M CB 0.000 32.645 32.600 0.076 0.000 1.302 2 K N 1.798 122.211 120.400 0.022 0.000 2.413 2 K HA 0.674 4.993 4.320 -0.000 0.000 0.257 2 K C -1.884 174.672 176.600 -0.073 0.000 0.946 2 K CA -0.659 55.600 56.287 -0.047 0.000 0.823 2 K CB 1.704 34.141 32.500 -0.104 0.000 1.109 2 K HN 0.587 nan 8.250 nan 0.000 0.427 3 L N 5.397 126.559 121.223 -0.103 0.000 2.264 3 L HA 0.363 4.703 4.340 -0.000 0.000 0.289 3 L C -1.498 175.305 176.870 -0.111 0.000 1.044 3 L CA -0.146 54.654 54.840 -0.067 0.000 0.807 3 L CB 0.352 42.336 42.059 -0.124 0.000 1.192 3 L HN 0.522 nan 8.230 nan 0.000 0.425 4 Y N 6.251 126.599 120.300 0.080 0.000 2.365 4 Y HA 0.430 4.980 4.550 -0.000 0.000 0.340 4 Y C -0.348 175.583 175.900 0.052 0.000 1.016 4 Y CA 0.135 58.272 58.100 0.061 0.000 1.196 4 Y CB 0.470 38.997 38.460 0.111 0.000 1.167 4 Y HN 0.608 nan 8.280 nan 0.000 0.509 5 Y N 0.880 121.146 120.300 -0.057 0.000 2.588 5 Y HA 0.699 5.249 4.550 -0.000 0.000 0.343 5 Y C -1.503 174.325 175.900 -0.120 0.000 1.065 5 Y CA -2.021 56.023 58.100 -0.092 0.000 1.038 5 Y CB 1.572 39.956 38.460 -0.127 0.000 1.297 5 Y HN 0.426 nan 8.280 nan 0.000 0.467 6 K N 2.164 122.453 120.400 -0.185 0.000 2.316 6 K HA 0.636 4.956 4.320 -0.000 0.000 0.251 6 K C -1.461 175.144 176.600 0.008 0.000 0.934 6 K CA -0.916 55.216 56.287 -0.258 0.000 0.802 6 K CB 2.145 34.517 32.500 -0.213 0.000 1.171 6 K HN 0.774 nan 8.250 nan 0.000 0.426 7 V N 3.437 123.358 119.914 0.011 0.000 2.539 7 V HA 0.043 4.163 4.120 -0.000 0.000 0.300 7 V C 1.399 177.512 176.094 0.031 0.000 1.019 7 V CA 1.855 64.220 62.300 0.109 0.000 1.160 7 V CB 0.153 32.019 31.823 0.073 0.000 0.901 7 V HN 1.157 nan 8.190 nan 0.000 0.481 8 G N 3.534 112.354 108.800 0.033 0.000 2.184 8 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.264 8 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.264 8 G C 0.426 175.407 174.900 0.136 0.000 0.975 8 G CA 0.410 45.536 45.100 0.044 0.000 0.642 8 G HN 1.447 nan 8.290 nan 0.000 0.536 9 A N -0.296 122.565 122.820 0.069 0.000 2.257 9 A HA 0.901 5.220 4.320 -0.000 0.000 0.290 9 A C 1.901 179.622 177.584 0.228 0.000 1.201 9 A CA 0.733 52.810 52.037 0.066 0.000 0.863 9 A CB 0.177 19.153 19.000 -0.039 0.000 1.256 9 A HN 1.619 nan 8.150 nan 0.000 0.506 10 A N -0.338 122.647 122.820 0.276 0.000 2.125 10 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 10 A C 2.117 179.676 177.584 -0.041 0.000 1.156 10 A CA 2.093 54.227 52.037 0.162 0.000 0.671 10 A CB -1.169 17.953 19.000 0.204 0.000 0.794 10 A HN 1.511 nan 8.150 nan 0.000 0.459 11 S N -0.405 115.307 115.700 0.019 0.000 2.469 11 S HA -0.120 4.350 4.470 -0.000 0.000 0.238 11 S C 1.614 176.202 174.600 -0.020 0.000 0.998 11 S CA 1.160 59.361 58.200 0.002 0.000 0.957 11 S CB -0.501 62.751 63.200 0.085 0.000 0.764 11 S HN 0.419 nan 8.310 nan 0.000 0.514 12 L N 1.916 123.120 121.223 -0.033 0.000 2.191 12 L HA 0.128 4.467 4.340 -0.000 0.000 0.212 12 L C 2.520 179.320 176.870 -0.116 0.000 1.103 12 L CA 1.239 56.020 54.840 -0.099 0.000 0.769 12 L CB -1.299 40.631 42.059 -0.215 0.000 0.908 12 L HN 0.337 nan 8.230 nan 0.000 0.438 13 A N 0.856 123.587 122.820 -0.148 0.000 1.851 13 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 13 A C -0.022 177.474 177.584 -0.147 0.000 1.195 13 A CA 1.962 53.900 52.037 -0.165 0.000 0.622 13 A CB -2.165 16.634 19.000 -0.336 0.000 0.831 13 A HN 0.480 nan 8.150 nan 0.000 0.444 14 P HA -0.168 nan 4.420 nan 0.000 0.221 14 P C 1.265 178.496 177.300 -0.116 0.000 1.150 14 P CA 1.639 64.657 63.100 -0.136 0.000 0.800 14 P CB -0.402 31.228 31.700 -0.118 0.000 0.787 15 H N 0.056 118.987 119.070 -0.232 0.000 2.321 15 H HA -0.070 4.486 4.556 -0.000 0.000 0.300 15 H C 2.079 177.265 175.328 -0.237 0.000 1.087 15 H CA 0.997 56.866 56.048 -0.299 0.000 1.319 15 H CB -0.215 29.374 29.762 -0.288 0.000 1.379 15 H HN -0.021 nan 8.280 nan 0.000 0.501 16 I N 0.668 121.184 120.570 -0.090 0.000 2.179 16 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 16 I C 2.068 178.190 176.117 0.008 0.000 1.088 16 I CA 0.740 62.009 61.300 -0.052 0.000 1.357 16 I CB -0.071 37.953 38.000 0.039 0.000 1.051 16 I HN 0.387 nan 8.210 nan 0.000 0.409 17 I N 0.253 120.796 120.570 -0.045 0.000 2.315 17 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 17 I C 2.498 178.608 176.117 -0.012 0.000 1.117 17 I CA 1.541 62.799 61.300 -0.070 0.000 1.404 17 I CB -1.035 36.798 38.000 -0.279 0.000 1.071 17 I HN 0.246 nan 8.210 nan 0.000 0.419 18 L N 0.058 121.206 121.223 -0.124 0.000 2.012 18 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 18 L C 2.785 179.623 176.870 -0.053 0.000 1.073 18 L CA 1.640 56.353 54.840 -0.213 0.000 0.748 18 L CB -0.540 41.089 42.059 -0.717 0.000 0.891 18 L HN 0.224 nan 8.230 nan 0.000 0.431 19 S N -0.711 114.977 115.700 -0.019 0.000 2.368 19 S HA -0.184 4.285 4.470 -0.000 0.000 0.225 19 S C 1.914 176.614 174.600 0.168 0.000 1.030 19 S CA 1.192 59.504 58.200 0.186 0.000 0.999 19 S CB -0.130 63.146 63.200 0.127 0.000 0.844 19 S HN 0.365 nan 8.310 nan 0.000 0.459 20 E N 0.939 121.243 120.200 0.174 0.000 2.110 20 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 20 E C 2.253 178.997 176.600 0.240 0.000 0.988 20 E CA 1.085 57.624 56.400 0.232 0.000 0.804 20 E CB -0.425 29.535 29.700 0.434 0.000 0.745 20 E HN 0.625 nan 8.360 nan 0.000 0.458 21 A N 0.201 123.185 122.820 0.274 0.000 2.014 21 A HA 0.107 4.427 4.320 -0.000 0.000 0.218 21 A C 1.935 179.610 177.584 0.152 0.000 1.163 21 A CA 1.411 53.584 52.037 0.226 0.000 0.652 21 A CB -0.402 18.740 19.000 0.237 0.000 0.808 21 A HN 0.328 nan 8.150 nan 0.000 0.449 22 G N -1.415 107.486 108.800 0.168 0.000 2.155 22 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.257 22 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.257 22 G C 0.115 175.104 174.900 0.148 0.000 0.983 22 G CA 0.482 45.670 45.100 0.146 0.000 0.676 22 G HN 0.548 nan 8.290 nan 0.000 0.528 23 L N 0.527 121.862 121.223 0.186 0.000 2.453 23 L HA 0.528 4.868 4.340 -0.000 0.000 0.261 23 L C -1.606 175.400 176.870 0.226 0.000 1.179 23 L CA -2.241 52.704 54.840 0.175 0.000 0.813 23 L CB 0.188 42.349 42.059 0.170 0.000 1.110 23 L HN -0.102 nan 8.230 nan 0.000 0.466 24 P HA 0.225 nan 4.420 nan 0.000 0.276 24 P C -1.553 175.840 177.300 0.156 0.000 1.230 24 P CA -0.016 63.123 63.100 0.065 0.000 0.776 24 P CB 0.391 32.106 31.700 0.025 0.000 0.888 25 Y N -1.509 118.793 120.300 0.003 0.000 2.609 25 Y HA 0.643 5.193 4.550 -0.000 0.000 0.336 25 Y C -0.813 175.059 175.900 -0.048 0.000 1.129 25 Y CA -1.282 56.806 58.100 -0.019 0.000 1.040 25 Y CB 1.367 39.816 38.460 -0.019 0.000 1.310 25 Y HN 0.284 nan 8.280 nan 0.000 0.460 26 E N 2.720 122.966 120.200 0.078 0.000 2.221 26 E HA 0.678 5.028 4.350 -0.000 0.000 0.268 26 E C -1.419 175.183 176.600 0.004 0.000 0.933 26 E CA -1.094 55.294 56.400 -0.020 0.000 0.809 26 E CB 2.914 32.586 29.700 -0.047 0.000 1.190 26 E HN 0.590 nan 8.360 nan 0.000 0.406 27 L N 1.419 122.613 121.223 -0.047 0.000 2.342 27 L HA 0.468 4.808 4.340 -0.000 0.000 0.271 27 L C -0.272 176.587 176.870 -0.018 0.000 1.008 27 L CA -0.803 54.003 54.840 -0.057 0.000 0.818 27 L CB 1.559 43.529 42.059 -0.149 0.000 1.296 27 L HN 0.362 nan 8.230 nan 0.000 0.427 28 E N 2.187 122.371 120.200 -0.026 0.000 2.255 28 E HA 0.436 4.785 4.350 -0.000 0.000 0.256 28 E C -0.999 175.467 176.600 -0.224 0.000 0.887 28 E CA -0.531 55.771 56.400 -0.164 0.000 0.782 28 E CB 2.341 31.707 29.700 -0.555 0.000 1.214 28 E HN 0.632 nan 8.360 nan 0.000 0.417 29 A N 2.916 125.537 122.820 -0.331 0.000 2.366 29 A HA 0.454 4.774 4.320 -0.000 0.000 0.272 29 A C 0.097 177.432 177.584 -0.415 0.000 1.135 29 A CA -0.395 51.219 52.037 -0.704 0.000 0.804 29 A CB 0.447 19.138 19.000 -0.516 0.000 1.064 29 A HN 0.316 nan 8.150 nan 0.000 0.499 30 V N 2.974 122.595 119.914 -0.487 0.000 2.483 30 V HA 0.238 4.358 4.120 -0.000 0.000 0.295 30 V C -0.171 175.708 176.094 -0.359 0.000 1.035 30 V CA -0.668 61.371 62.300 -0.435 0.000 0.896 30 V CB 1.728 33.123 31.823 -0.715 0.000 0.986 30 V HN 0.931 nan 8.190 nan 0.000 0.447 31 D N 3.835 124.074 120.400 -0.269 0.000 2.365 31 D HA 0.229 4.869 4.640 -0.000 0.000 0.237 31 D C 0.744 176.918 176.300 -0.210 0.000 1.190 31 D CA 0.020 53.900 54.000 -0.200 0.000 0.867 31 D CB 1.106 41.828 40.800 -0.131 0.000 1.050 31 D HN 0.454 nan 8.370 nan 0.000 0.491 32 L N 3.390 124.488 121.223 -0.207 0.000 2.395 32 L HA -0.015 4.325 4.340 -0.000 0.000 0.218 32 L C 2.402 179.203 176.870 -0.114 0.000 1.130 32 L CA 0.282 55.011 54.840 -0.185 0.000 0.826 32 L CB -0.043 41.913 42.059 -0.171 0.000 0.941 32 L HN 0.354 nan 8.230 nan 0.000 0.451 33 K N 0.641 120.986 120.400 -0.091 0.000 1.985 33 K HA -0.112 4.208 4.320 -0.000 0.000 0.210 33 K C 1.919 178.498 176.600 -0.036 0.000 1.047 33 K CA 1.674 57.931 56.287 -0.051 0.000 0.932 33 K CB -0.097 32.377 32.500 -0.044 0.000 0.716 33 K HN 0.243 nan 8.250 nan 0.000 0.439 34 A N 0.852 123.644 122.820 -0.046 0.000 2.208 34 A HA -0.003 4.316 4.320 -0.000 0.000 0.209 34 A C -0.065 177.498 177.584 -0.035 0.000 1.161 34 A CA 0.237 52.260 52.037 -0.024 0.000 0.782 34 A CB 0.038 19.024 19.000 -0.024 0.000 0.816 34 A HN 0.239 nan 8.150 nan 0.000 0.477 35 K N -0.262 120.079 120.400 -0.098 0.000 3.419 35 K HA -0.160 4.160 4.320 -0.000 0.000 0.272 35 K C -0.757 175.788 176.600 -0.091 0.000 0.973 35 K CA 1.160 57.340 56.287 -0.178 0.000 0.749 35 K CB -1.664 30.618 32.500 -0.363 0.000 1.403 35 K HN 0.729 nan 8.250 nan 0.000 0.456 36 K N -0.023 120.328 120.400 -0.082 0.000 2.375 36 K HA 0.348 4.668 4.320 -0.000 0.000 0.249 36 K C 0.494 177.061 176.600 -0.055 0.000 0.942 36 K CA -0.635 55.634 56.287 -0.030 0.000 0.806 36 K CB 1.625 34.111 32.500 -0.024 0.000 1.227 36 K HN 0.249 nan 8.250 nan 0.000 0.430 37 T N -1.468 113.096 114.554 0.017 0.000 2.754 37 T HA 0.231 4.581 4.350 -0.000 0.000 0.286 37 T C 1.280 175.976 174.700 -0.006 0.000 0.997 37 T CA -0.312 61.805 62.100 0.029 0.000 0.982 37 T CB 1.117 70.069 68.868 0.141 0.000 1.027 37 T HN 0.585 nan 8.240 nan 0.000 0.529 38 A N 0.699 123.512 122.820 -0.012 0.000 2.014 38 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 38 A C 1.883 179.462 177.584 -0.009 0.000 1.163 38 A CA 1.325 53.344 52.037 -0.030 0.000 0.652 38 A CB -0.929 18.047 19.000 -0.041 0.000 0.808 38 A HN 0.947 nan 8.150 nan 0.000 0.449 39 D N -1.986 118.420 120.400 0.010 0.000 2.347 39 D HA 0.221 4.861 4.640 -0.000 0.000 0.215 39 D C 1.214 177.521 176.300 0.012 0.000 0.976 39 D CA 1.094 55.102 54.000 0.013 0.000 0.884 39 D CB -0.499 40.315 40.800 0.023 0.000 0.915 39 D HN 0.781 nan 8.370 nan 0.000 0.526 40 G N -0.945 107.862 108.800 0.011 0.000 2.179 40 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.220 40 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.220 40 G C 0.628 175.541 174.900 0.020 0.000 0.990 40 G CA -0.023 45.083 45.100 0.009 0.000 0.646 40 G HN 0.760 nan 8.290 nan 0.000 0.517 41 G N -0.369 108.450 108.800 0.031 0.000 2.651 41 G HA2 0.433 4.392 3.960 -0.000 0.000 0.260 41 G HA3 0.433 4.392 3.960 -0.000 0.000 0.260 41 G C -0.425 174.503 174.900 0.047 0.000 1.216 41 G CA 0.395 45.518 45.100 0.039 0.000 0.913 41 G HN 0.252 nan 8.290 nan 0.000 0.535 42 D N -0.793 119.636 120.400 0.049 0.000 2.336 42 D HA 0.047 4.687 4.640 -0.000 0.000 0.249 42 D C 0.732 177.056 176.300 0.039 0.000 1.213 42 D CA -0.491 53.547 54.000 0.064 0.000 0.870 42 D CB 0.537 41.388 40.800 0.085 0.000 1.076 42 D HN 0.288 nan 8.370 nan 0.000 0.483 43 Y N 4.406 124.621 120.300 -0.141 0.000 2.333 43 Y HA -0.135 4.414 4.550 -0.000 0.000 0.290 43 Y C 1.300 177.053 175.900 -0.246 0.000 1.144 43 Y CA 1.289 59.241 58.100 -0.246 0.000 1.228 43 Y CB -0.371 37.895 38.460 -0.322 0.000 0.985 43 Y HN 0.490 nan 8.280 nan 0.000 0.542 44 F N -0.531 119.301 119.950 -0.197 0.000 2.333 44 F HA -0.194 4.332 4.527 -0.000 0.000 0.300 44 F C 2.467 178.106 175.800 -0.269 0.000 1.083 44 F CA 0.732 58.580 58.000 -0.254 0.000 1.395 44 F CB -0.439 38.490 39.000 -0.119 0.000 1.056 44 F HN 0.152 nan 8.300 nan 0.000 0.529 45 A N -0.424 122.361 122.820 -0.058 0.000 2.014 45 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 45 A C 2.209 179.674 177.584 -0.199 0.000 1.163 45 A CA 1.399 53.380 52.037 -0.093 0.000 0.652 45 A CB -0.833 18.136 19.000 -0.051 0.000 0.808 45 A HN 0.180 nan 8.150 nan 0.000 0.449 46 V N 0.182 119.871 119.914 -0.375 0.000 2.273 46 V HA -0.025 4.095 4.120 -0.000 0.000 0.242 46 V C 0.860 176.631 176.094 -0.539 0.000 1.035 46 V CA 1.626 63.611 62.300 -0.525 0.000 1.013 46 V CB -0.602 30.735 31.823 -0.809 0.000 0.652 46 V HN 0.644 nan 8.190 nan 0.000 0.452 47 N N -0.032 118.196 118.700 -0.788 0.000 2.573 47 N HA 0.304 5.044 4.740 -0.000 0.000 0.262 47 N C -2.314 173.033 175.510 -0.271 0.000 1.029 47 N CA -2.143 50.615 53.050 -0.487 0.000 0.882 47 N CB 2.034 40.235 38.487 -0.476 0.000 1.204 47 N HN -0.046 nan 8.380 nan 0.000 0.519 48 P HA -0.036 nan 4.420 nan 0.000 0.221 48 P C 0.682 178.077 177.300 0.158 0.000 1.145 48 P CA 0.991 64.135 63.100 0.074 0.000 0.795 48 P CB 0.405 32.093 31.700 -0.019 0.000 0.775 49 R N -1.593 118.951 120.500 0.074 0.000 2.280 49 R HA 0.184 4.523 4.340 -0.000 0.000 0.207 49 R C 1.648 178.051 176.300 0.173 0.000 1.043 49 R CA 0.983 57.145 56.100 0.103 0.000 1.006 49 R CB -0.834 29.493 30.300 0.046 0.000 0.885 49 R HN 0.165 nan 8.270 nan 0.000 0.467 50 G N -1.010 107.857 108.800 0.111 0.000 2.159 50 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.256 50 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.256 50 G C 0.091 175.065 174.900 0.125 0.000 0.977 50 G CA 0.065 45.163 45.100 -0.003 0.000 0.652 50 G HN 0.562 nan 8.290 nan 0.000 0.531 51 A N -0.651 122.263 122.820 0.157 0.000 2.311 51 A HA 0.956 5.276 4.320 -0.000 0.000 0.334 51 A C 0.466 178.188 177.584 0.229 0.000 1.139 51 A CA 0.046 52.176 52.037 0.154 0.000 0.830 51 A CB 1.685 20.746 19.000 0.101 0.000 1.234 51 A HN 1.812 nan 8.150 nan 0.000 0.483 52 V N -0.670 119.312 119.914 0.113 0.000 2.713 52 V HA 0.760 4.879 4.120 -0.000 0.000 0.307 52 V C -2.455 173.698 176.094 0.098 0.000 1.052 52 V CA -1.971 60.388 62.300 0.097 0.000 0.967 52 V CB 1.019 32.834 31.823 -0.014 0.000 1.019 52 V HN 0.801 nan 8.190 nan 0.000 0.459 53 P HA 0.616 nan 4.420 nan 0.000 0.276 53 P C -0.745 176.636 177.300 0.135 0.000 1.252 53 P CA -0.268 62.894 63.100 0.102 0.000 0.802 53 P CB 1.563 33.288 31.700 0.042 0.000 1.035 54 A N 1.321 124.263 122.820 0.203 0.000 2.475 54 A HA 0.637 4.957 4.320 -0.000 0.000 0.301 54 A C -1.606 176.113 177.584 0.224 0.000 1.059 54 A CA -0.649 51.485 52.037 0.162 0.000 0.710 54 A CB 1.273 20.326 19.000 0.089 0.000 1.288 54 A HN 0.495 nan 8.150 nan 0.000 0.408 55 L N 1.115 122.407 121.223 0.115 0.000 2.342 55 L HA 0.488 4.828 4.340 -0.000 0.000 0.276 55 L C -0.020 176.881 176.870 0.052 0.000 0.997 55 L CA -0.076 54.813 54.840 0.082 0.000 0.838 55 L CB 1.449 43.504 42.059 -0.006 0.000 1.224 55 L HN 0.788 nan 8.230 nan 0.000 0.416 56 E N 3.667 123.944 120.200 0.127 0.000 2.129 56 E HA 0.149 4.498 4.350 -0.000 0.000 0.283 56 E C 0.214 176.809 176.600 -0.008 0.000 1.080 56 E CA -0.247 56.197 56.400 0.074 0.000 0.867 56 E CB 1.115 30.916 29.700 0.167 0.000 1.056 56 E HN 0.679 nan 8.360 nan 0.000 0.404 57 V N 5.166 125.025 119.914 -0.092 0.000 2.407 57 V HA -0.114 4.006 4.120 -0.000 0.000 0.245 57 V C 0.645 176.711 176.094 -0.047 0.000 1.041 57 V CA 1.726 63.948 62.300 -0.130 0.000 1.040 57 V CB -0.555 31.078 31.823 -0.318 0.000 0.671 57 V HN 0.724 nan 8.190 nan 0.000 0.455 58 K N -1.180 119.198 120.400 -0.036 0.000 2.579 58 K HA 0.416 4.736 4.320 -0.000 0.000 0.284 58 K C -3.333 173.266 176.600 -0.002 0.000 0.990 58 K CA -2.004 54.278 56.287 -0.008 0.000 0.880 58 K CB 1.225 33.721 32.500 -0.007 0.000 1.488 58 K HN -0.221 nan 8.250 nan 0.000 0.425 59 P HA -0.012 nan 4.420 nan 0.000 0.260 59 P C 0.540 177.840 177.300 -0.001 0.000 1.172 59 P CA 1.911 65.017 63.100 0.011 0.000 0.760 59 P CB 0.293 32.000 31.700 0.012 0.000 0.773 60 G N 2.024 110.822 108.800 -0.004 0.000 2.195 60 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.246 60 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.246 60 G C 0.180 175.063 174.900 -0.028 0.000 0.984 60 G CA 0.028 45.119 45.100 -0.016 0.000 0.633 60 G HN 0.586 nan 8.290 nan 0.000 0.525 61 T N 1.054 115.587 114.554 -0.034 0.000 2.934 61 T HA 0.569 4.919 4.350 -0.000 0.000 0.328 61 T C -0.373 174.284 174.700 -0.072 0.000 1.068 61 T CA -0.263 61.802 62.100 -0.058 0.000 1.018 61 T CB 2.119 70.946 68.868 -0.069 0.000 1.009 61 T HN 0.518 nan 8.240 nan 0.000 0.471 62 V N 5.271 125.142 119.914 -0.073 0.000 2.448 62 V HA 0.506 4.626 4.120 -0.000 0.000 0.295 62 V C -0.357 175.684 176.094 -0.088 0.000 1.025 62 V CA -1.007 61.250 62.300 -0.071 0.000 0.859 62 V CB 1.619 33.395 31.823 -0.078 0.000 0.988 62 V HN 0.689 nan 8.190 nan 0.000 0.431 63 I N 4.563 125.073 120.570 -0.100 0.000 2.359 63 I HA 0.528 4.697 4.170 -0.000 0.000 0.294 63 I C 0.640 176.730 176.117 -0.046 0.000 0.987 63 I CA 0.064 61.309 61.300 -0.090 0.000 1.225 63 I CB 1.696 39.609 38.000 -0.143 0.000 1.366 63 I HN 0.811 nan 8.210 nan 0.000 0.466 64 T N 3.170 117.706 114.554 -0.031 0.000 2.940 64 T HA 0.630 4.980 4.350 -0.000 0.000 0.288 64 T C -0.705 174.000 174.700 0.008 0.000 1.045 64 T CA -0.587 61.508 62.100 -0.009 0.000 1.018 64 T CB 2.175 71.030 68.868 -0.021 0.000 1.151 64 T HN 0.493 nan 8.240 nan 0.000 0.529 65 Q N 0.903 120.719 119.800 0.025 0.000 3.001 65 Q HA -0.120 4.220 4.340 -0.000 0.000 0.109 65 Q C 0.200 176.223 176.000 0.039 0.000 1.575 65 Q CA -0.083 55.744 55.803 0.040 0.000 0.345 65 Q CB -0.931 27.831 28.738 0.040 0.000 0.591 65 Q HN 0.916 nan 8.270 nan 0.000 0.321 66 N N 1.418 120.145 118.700 0.044 0.000 2.094 66 N HA -0.163 4.576 4.740 -0.000 0.000 0.191 66 N C 1.585 177.109 175.510 0.023 0.000 1.023 66 N CA 1.921 54.963 53.050 -0.014 0.000 0.857 66 N CB -0.021 38.393 38.487 -0.122 0.000 1.013 66 N HN 0.675 nan 8.380 nan 0.000 0.426 67 A N 0.623 123.494 122.820 0.086 0.000 1.908 67 A HA -0.052 4.267 4.320 -0.000 0.000 0.218 67 A C 2.378 180.001 177.584 0.066 0.000 1.181 67 A CA 2.145 54.230 52.037 0.081 0.000 0.627 67 A CB -0.877 18.177 19.000 0.090 0.000 0.818 67 A HN 0.378 nan 8.150 nan 0.000 0.445 68 A N -0.231 122.629 122.820 0.067 0.000 1.873 68 A HA -0.041 4.278 4.320 -0.000 0.000 0.215 68 A C 2.137 179.782 177.584 0.102 0.000 1.186 68 A CA 1.490 53.577 52.037 0.083 0.000 0.616 68 A CB -0.572 18.463 19.000 0.059 0.000 0.823 68 A HN 0.488 nan 8.150 nan 0.000 0.442 69 I N -0.391 120.215 120.570 0.059 0.000 2.202 69 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 69 I C 2.362 178.520 176.117 0.068 0.000 1.091 69 I CA 1.077 62.412 61.300 0.059 0.000 1.368 69 I CB -0.313 37.691 38.000 0.007 0.000 1.058 69 I HN 0.273 nan 8.210 nan 0.000 0.410 70 L N -0.062 121.163 121.223 0.003 0.000 2.083 70 L HA -0.251 4.089 4.340 -0.000 0.000 0.209 70 L C 2.536 179.385 176.870 -0.034 0.000 1.083 70 L CA 1.523 56.327 54.840 -0.060 0.000 0.752 70 L CB -0.487 41.509 42.059 -0.104 0.000 0.899 70 L HN 0.325 nan 8.230 nan 0.000 0.433 71 Q N -1.809 118.014 119.800 0.038 0.000 2.269 71 Q HA -0.174 4.166 4.340 -0.000 0.000 0.201 71 Q C 1.968 178.045 176.000 0.130 0.000 0.946 71 Q CA 0.981 56.823 55.803 0.066 0.000 0.877 71 Q CB -0.056 28.749 28.738 0.112 0.000 0.963 71 Q HN 0.451 nan 8.270 nan 0.000 0.472 72 Y N 1.278 121.631 120.300 0.089 0.000 2.145 72 Y HA -0.225 4.325 4.550 -0.000 0.000 0.286 72 Y C 1.838 177.858 175.900 0.200 0.000 1.145 72 Y CA 1.474 59.674 58.100 0.165 0.000 1.148 72 Y CB -0.047 38.484 38.460 0.118 0.000 0.981 72 Y HN -0.012 nan 8.280 nan 0.000 0.507 73 I N -0.081 120.634 120.570 0.241 0.000 2.163 73 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 73 I C 2.673 178.841 176.117 0.085 0.000 1.085 73 I CA 1.592 62.983 61.300 0.150 0.000 1.347 73 I CB -1.029 37.016 38.000 0.075 0.000 1.044 73 I HN 0.381 nan 8.210 nan 0.000 0.408 74 G N 0.313 109.136 108.800 0.039 0.000 2.418 74 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 74 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 74 G C 1.253 176.181 174.900 0.046 0.000 1.158 74 G CA 0.918 46.076 45.100 0.096 0.000 0.771 74 G HN 0.296 nan 8.290 nan 0.000 0.545 75 D N -0.023 120.341 120.400 -0.060 0.000 2.264 75 D HA -0.023 4.616 4.640 -0.000 0.000 0.208 75 D C 1.534 177.581 176.300 -0.422 0.000 0.966 75 D CA 0.664 54.541 54.000 -0.204 0.000 0.864 75 D CB -0.187 40.481 40.800 -0.220 0.000 0.933 75 D HN 0.398 nan 8.370 nan 0.000 0.499 76 H N -0.351 118.612 119.070 -0.179 0.000 2.517 76 H HA 0.182 4.738 4.556 -0.000 0.000 0.282 76 H C 0.844 176.154 175.328 -0.030 0.000 1.023 76 H CA -0.036 55.925 56.048 -0.144 0.000 1.169 76 H CB 0.451 30.060 29.762 -0.256 0.000 1.454 76 H HN 0.061 nan 8.280 nan 0.000 0.556 77 S N -0.156 115.583 115.700 0.065 0.000 2.738 77 S HA 0.142 4.612 4.470 -0.000 0.000 0.284 77 S C 0.630 175.243 174.600 0.022 0.000 1.146 77 S CA -0.737 57.514 58.200 0.085 0.000 0.997 77 S CB 1.908 65.212 63.200 0.174 0.000 1.081 77 S HN 0.007 nan 8.310 nan 0.000 0.553 78 D N 0.157 120.560 120.400 0.005 0.000 2.340 78 D HA 0.188 4.828 4.640 -0.000 0.000 0.217 78 D C -0.282 175.966 176.300 -0.086 0.000 1.081 78 D CA 0.188 54.169 54.000 -0.033 0.000 0.842 78 D CB 0.273 41.059 40.800 -0.024 0.000 0.934 78 D HN 0.286 nan 8.370 nan 0.000 0.511 79 V N 1.975 121.804 119.914 -0.141 0.000 2.372 79 V HA 0.220 4.339 4.120 -0.000 0.000 0.261 79 V C 1.578 177.526 176.094 -0.243 0.000 1.055 79 V CA -0.309 61.797 62.300 -0.324 0.000 0.930 79 V CB 0.814 32.134 31.823 -0.837 0.000 1.031 79 V HN 0.059 nan 8.190 nan 0.000 0.479 80 A N 5.072 127.790 122.820 -0.170 0.000 1.917 80 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 80 A C 2.342 179.872 177.584 -0.089 0.000 1.182 80 A CA 2.108 54.083 52.037 -0.105 0.000 0.633 80 A CB -0.427 18.523 19.000 -0.083 0.000 0.819 80 A HN 1.061 nan 8.150 nan 0.000 0.448 81 A N -1.309 121.437 122.820 -0.123 0.000 2.019 81 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 81 A C 1.966 179.607 177.584 0.095 0.000 1.164 81 A CA 1.200 53.212 52.037 -0.043 0.000 0.644 81 A CB -0.767 18.203 19.000 -0.050 0.000 0.805 81 A HN 0.612 nan 8.150 nan 0.000 0.449 82 F N -0.348 119.541 119.950 -0.102 0.000 2.661 82 F HA 0.007 4.534 4.527 -0.001 0.000 0.298 82 F C 1.065 176.786 175.800 -0.132 0.000 1.137 82 F CA 0.795 58.724 58.000 -0.120 0.000 1.454 82 F CB 0.229 39.180 39.000 -0.083 0.000 1.103 82 F HN 0.301 nan 8.300 nan 0.000 0.577 83 K N 0.183 120.606 120.400 0.039 0.000 3.207 83 K HA 0.301 4.621 4.320 -0.000 0.000 0.166 83 K C -3.068 173.457 176.600 -0.126 0.000 1.079 83 K CA -1.559 54.690 56.287 -0.064 0.000 0.818 83 K CB 0.153 32.626 32.500 -0.045 0.000 0.967 83 K HN -0.180 nan 8.250 nan 0.000 0.594 84 P HA -0.007 nan 4.420 nan 0.000 0.269 84 P C -0.134 177.029 177.300 -0.228 0.000 1.215 84 P CA -0.168 62.832 63.100 -0.168 0.000 0.780 84 P CB 0.750 32.348 31.700 -0.169 0.000 0.898 85 A N 2.694 125.429 122.820 -0.141 0.000 2.548 85 A HA 0.058 4.377 4.320 -0.000 0.000 0.247 85 A C -0.204 177.292 177.584 -0.147 0.000 1.067 85 A CA -0.038 51.937 52.037 -0.104 0.000 0.757 85 A CB -1.021 17.960 19.000 -0.031 0.000 0.996 85 A HN 0.412 nan 8.150 nan 0.000 0.504 86 Y N 1.397 121.684 120.300 -0.023 0.000 2.895 86 Y HA 0.198 4.748 4.550 -0.000 0.000 0.334 86 Y C 1.780 177.672 175.900 -0.014 0.000 1.261 86 Y CA 1.881 59.971 58.100 -0.017 0.000 1.560 86 Y CB 0.254 38.705 38.460 -0.015 0.000 1.253 86 Y HN 1.256 nan 8.280 nan 0.000 0.582 87 G N 1.194 110.069 108.800 0.125 0.000 2.284 87 G HA2 -0.338 3.621 3.960 -0.000 0.000 0.247 87 G HA3 -0.338 3.621 3.960 -0.000 0.000 0.247 87 G C 0.380 175.290 174.900 0.017 0.000 1.012 87 G CA 0.155 45.294 45.100 0.064 0.000 0.618 87 G HN 1.017 nan 8.290 nan 0.000 0.521 88 S N 0.184 115.877 115.700 -0.011 0.000 2.573 88 S HA 0.500 4.969 4.470 -0.000 0.000 0.277 88 S C 1.588 176.168 174.600 -0.034 0.000 1.346 88 S CA 0.180 58.363 58.200 -0.028 0.000 1.034 88 S CB 1.510 64.681 63.200 -0.048 0.000 0.879 88 S HN 0.995 nan 8.310 nan 0.000 0.528 89 I N 0.841 121.395 120.570 -0.027 0.000 2.335 89 I HA -0.193 3.976 4.170 -0.000 0.000 0.251 89 I C 2.120 178.210 176.117 -0.046 0.000 1.129 89 I CA 1.702 62.986 61.300 -0.027 0.000 1.402 89 I CB -0.229 37.760 38.000 -0.018 0.000 1.069 89 I HN 0.799 nan 8.210 nan 0.000 0.424 90 E N 0.379 120.545 120.200 -0.056 0.000 2.118 90 E HA -0.287 4.063 4.350 -0.000 0.000 0.195 90 E C 2.131 178.666 176.600 -0.109 0.000 0.992 90 E CA 1.198 57.553 56.400 -0.075 0.000 0.804 90 E CB -0.203 29.455 29.700 -0.071 0.000 0.741 90 E HN 0.316 nan 8.360 nan 0.000 0.458 91 R N 0.828 121.250 120.500 -0.129 0.000 2.075 91 R HA 0.012 4.351 4.340 -0.000 0.000 0.232 91 R C 1.965 178.194 176.300 -0.118 0.000 1.126 91 R CA 1.641 57.631 56.100 -0.184 0.000 0.963 91 R CB -0.750 29.389 30.300 -0.267 0.000 0.858 91 R HN 0.166 nan 8.270 nan 0.000 0.435 92 A N 0.818 123.596 122.820 -0.070 0.000 1.933 92 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 92 A C 2.045 179.590 177.584 -0.065 0.000 1.175 92 A CA 1.378 53.389 52.037 -0.043 0.000 0.628 92 A CB -0.421 18.568 19.000 -0.019 0.000 0.814 92 A HN 0.205 nan 8.150 nan 0.000 0.444 93 R N -0.939 119.510 120.500 -0.085 0.000 2.092 93 R HA -0.054 4.285 4.340 -0.000 0.000 0.231 93 R C 2.054 178.238 176.300 -0.192 0.000 1.119 93 R CA 1.251 57.281 56.100 -0.116 0.000 0.970 93 R CB -1.407 28.832 30.300 -0.102 0.000 0.864 93 R HN 0.540 nan 8.270 nan 0.000 0.440 94 L N 1.693 122.805 121.223 -0.185 0.000 2.012 94 L HA -0.196 4.143 4.340 -0.000 0.000 0.210 94 L C 2.111 178.865 176.870 -0.193 0.000 1.073 94 L CA 1.843 56.550 54.840 -0.222 0.000 0.748 94 L CB -0.430 41.517 42.059 -0.186 0.000 0.891 94 L HN 0.155 nan 8.230 nan 0.000 0.431 95 Q N -0.976 118.753 119.800 -0.119 0.000 2.172 95 Q HA -0.227 4.113 4.340 -0.000 0.000 0.200 95 Q C 2.107 178.074 176.000 -0.055 0.000 0.964 95 Q CA 1.524 57.291 55.803 -0.060 0.000 0.855 95 Q CB -0.135 28.598 28.738 -0.008 0.000 0.918 95 Q HN 0.688 nan 8.270 nan 0.000 0.444 96 E N 0.683 120.839 120.200 -0.073 0.000 2.047 96 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 96 E C 1.905 178.473 176.600 -0.053 0.000 0.987 96 E CA 0.965 57.344 56.400 -0.035 0.000 0.799 96 E CB -0.056 29.623 29.700 -0.035 0.000 0.752 96 E HN 0.312 nan 8.360 nan 0.000 0.449 97 A N 1.158 123.825 122.820 -0.254 0.000 1.902 97 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 97 A C 2.225 179.639 177.584 -0.284 0.000 1.181 97 A CA 1.103 52.819 52.037 -0.534 0.000 0.623 97 A CB -0.634 17.508 19.000 -1.430 0.000 0.818 97 A HN 0.324 nan 8.150 nan 0.000 0.443 98 L N -0.740 120.366 121.223 -0.194 0.000 2.083 98 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 98 L C 2.817 179.700 176.870 0.021 0.000 1.083 98 L CA 1.019 55.833 54.840 -0.044 0.000 0.752 98 L CB -0.761 41.300 42.059 0.003 0.000 0.899 98 L HN 0.489 nan 8.230 nan 0.000 0.433 99 G N -0.392 108.430 108.800 0.037 0.000 2.418 99 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.217 99 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.217 99 G C 1.487 176.440 174.900 0.090 0.000 1.158 99 G CA 0.503 45.644 45.100 0.067 0.000 0.771 99 G HN 0.291 nan 8.290 nan 0.000 0.545 100 F N 1.160 121.128 119.950 0.030 0.000 2.186 100 F HA -0.063 4.464 4.527 -0.000 0.000 0.299 100 F C 2.660 178.494 175.800 0.057 0.000 1.090 100 F CA 0.872 58.925 58.000 0.089 0.000 1.307 100 F CB -0.410 38.709 39.000 0.199 0.000 1.019 100 F HN 0.189 nan 8.300 nan 0.000 0.489 101 C N -0.284 118.980 119.300 -0.060 0.000 2.413 101 C HA -0.184 4.276 4.460 -0.000 0.000 0.277 101 C C 3.029 177.739 174.990 -0.468 0.000 1.265 101 C CA 1.647 60.428 59.018 -0.395 0.000 1.752 101 C CB -1.445 25.877 27.740 -0.697 0.000 1.998 101 C HN 0.538 nan 8.230 nan 0.000 0.489 102 S N 0.629 116.194 115.700 -0.226 0.000 2.382 102 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 102 S C 1.414 175.960 174.600 -0.090 0.000 1.027 102 S CA 1.426 59.594 58.200 -0.054 0.000 0.991 102 S CB -0.347 62.870 63.200 0.028 0.000 0.823 102 S HN 0.623 nan 8.310 nan 0.000 0.469 103 D N 1.214 121.490 120.400 -0.206 0.000 2.097 103 D HA -0.035 4.605 4.640 -0.000 0.000 0.197 103 D C 1.912 178.068 176.300 -0.241 0.000 0.984 103 D CA 0.569 54.432 54.000 -0.229 0.000 0.826 103 D CB -0.446 40.164 40.800 -0.316 0.000 0.973 103 D HN 0.207 nan 8.370 nan 0.000 0.460 104 L N 0.458 121.424 121.223 -0.430 0.000 2.017 104 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 104 L C 2.283 179.249 176.870 0.160 0.000 1.073 104 L CA 1.849 56.564 54.840 -0.209 0.000 0.745 104 L CB -0.687 41.181 42.059 -0.318 0.000 0.894 104 L HN 0.183 nan 8.230 nan 0.000 0.432 105 H N -1.079 117.985 119.070 -0.010 0.000 2.319 105 H HA -0.196 4.360 4.556 -0.000 0.000 0.299 105 H C 2.054 177.572 175.328 0.318 0.000 1.092 105 H CA 1.221 57.419 56.048 0.250 0.000 1.302 105 H CB 0.166 30.062 29.762 0.223 0.000 1.373 105 H HN 0.482 nan 8.280 nan 0.000 0.497 106 A N 0.958 123.928 122.820 0.251 0.000 1.933 106 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 106 A C 2.580 180.269 177.584 0.175 0.000 1.175 106 A CA 1.461 53.579 52.037 0.136 0.000 0.628 106 A CB -1.072 17.942 19.000 0.024 0.000 0.814 106 A HN 0.643 nan 8.150 nan 0.000 0.444 107 A N -1.128 121.790 122.820 0.164 0.000 1.877 107 A HA -0.021 4.298 4.320 -0.000 0.000 0.216 107 A C 1.977 179.636 177.584 0.126 0.000 1.186 107 A CA 1.489 53.581 52.037 0.092 0.000 0.620 107 A CB -0.768 18.244 19.000 0.021 0.000 0.822 107 A HN 0.471 nan 8.150 nan 0.000 0.443 108 F N 0.719 120.807 119.950 0.229 0.000 2.171 108 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 108 F C 2.795 178.803 175.800 0.346 0.000 1.090 108 F CA 1.571 59.772 58.000 0.335 0.000 1.293 108 F CB -0.188 39.183 39.000 0.618 0.000 1.013 108 F HN 0.138 nan 8.300 nan 0.000 0.486 109 S N -0.171 115.848 115.700 0.532 0.000 2.400 109 S HA -0.181 4.289 4.470 -0.000 0.000 0.232 109 S C 2.440 177.191 174.600 0.251 0.000 1.025 109 S CA 1.138 59.576 58.200 0.397 0.000 0.993 109 S CB -1.034 62.340 63.200 0.290 0.000 0.808 109 S HN 0.540 nan 8.310 nan 0.000 0.478 110 G N 1.281 110.167 108.800 0.143 0.000 2.462 110 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.220 110 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.220 110 G C 1.291 176.174 174.900 -0.028 0.000 1.121 110 G CA 0.617 45.745 45.100 0.046 0.000 0.758 110 G HN 0.425 nan 8.290 nan 0.000 0.559 111 L N -0.365 120.786 121.223 -0.120 0.000 2.201 111 L HA 0.239 4.579 4.340 -0.000 0.000 0.212 111 L C 1.588 178.178 176.870 -0.466 0.000 1.105 111 L CA 1.111 55.731 54.840 -0.366 0.000 0.775 111 L CB -0.426 41.272 42.059 -0.603 0.000 0.913 111 L HN 0.242 nan 8.230 nan 0.000 0.440 112 F N -0.485 119.464 119.950 -0.001 0.000 2.641 112 F HA 0.437 4.964 4.527 -0.000 0.000 0.302 112 F C 1.251 177.037 175.800 -0.023 0.000 1.098 112 F CA -0.145 57.837 58.000 -0.028 0.000 1.318 112 F CB -0.921 38.029 39.000 -0.083 0.000 1.035 112 F HN -0.032 nan 8.300 nan 0.000 0.551 113 A N 2.297 125.175 122.820 0.096 0.000 2.425 113 A HA 0.425 4.745 4.320 -0.000 0.000 0.249 113 A C -1.976 175.632 177.584 0.040 0.000 1.084 113 A CA -1.157 50.918 52.037 0.064 0.000 0.781 113 A CB -0.389 18.635 19.000 0.041 0.000 1.019 113 A HN -0.008 nan 8.150 nan 0.000 0.490 114 P HA 0.146 nan 4.420 nan 0.000 0.274 114 P C -0.695 176.614 177.300 0.015 0.000 1.231 114 P CA -0.331 62.784 63.100 0.026 0.000 0.790 114 P CB 0.353 32.068 31.700 0.025 0.000 0.951 115 N N -1.246 117.461 118.700 0.011 0.000 2.725 115 N HA -0.196 4.544 4.740 -0.000 0.000 0.251 115 N C -0.336 175.175 175.510 0.000 0.000 1.031 115 N CA 0.444 53.498 53.050 0.005 0.000 0.720 115 N CB -1.835 36.656 38.487 0.007 0.000 0.930 115 N HN 0.399 nan 8.380 nan 0.000 0.543 116 L N 0.975 122.195 121.223 -0.004 0.000 2.315 116 L HA 0.260 4.600 4.340 -0.000 0.000 0.283 116 L C 0.858 177.718 176.870 -0.016 0.000 1.089 116 L CA -0.335 54.497 54.840 -0.013 0.000 0.833 116 L CB 0.861 42.904 42.059 -0.027 0.000 1.170 116 L HN 0.300 nan 8.230 nan 0.000 0.442 117 S N 2.528 118.220 115.700 -0.014 0.000 2.593 117 S HA 0.178 4.648 4.470 -0.000 0.000 0.269 117 S C 0.859 175.448 174.600 -0.019 0.000 1.334 117 S CA -0.256 57.937 58.200 -0.013 0.000 1.015 117 S CB 0.672 63.866 63.200 -0.009 0.000 0.912 117 S HN 0.762 nan 8.310 nan 0.000 0.541 118 E N 0.974 121.164 120.200 -0.016 0.000 2.110 118 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 118 E C 1.725 178.313 176.600 -0.020 0.000 0.988 118 E CA 1.515 57.904 56.400 -0.019 0.000 0.804 118 E CB -0.130 29.562 29.700 -0.014 0.000 0.745 118 E HN 0.750 nan 8.360 nan 0.000 0.458 119 E N 0.945 121.136 120.200 -0.016 0.000 2.028 119 E HA -0.114 4.235 4.350 -0.000 0.000 0.190 119 E C 1.976 178.565 176.600 -0.017 0.000 0.984 119 E CA 1.141 57.532 56.400 -0.014 0.000 0.800 119 E CB -0.327 29.367 29.700 -0.010 0.000 0.758 119 E HN 0.254 nan 8.360 nan 0.000 0.448 120 A N 1.221 124.031 122.820 -0.017 0.000 1.908 120 A HA -0.277 4.042 4.320 -0.000 0.000 0.218 120 A C 2.170 179.735 177.584 -0.031 0.000 1.181 120 A CA 2.013 54.038 52.037 -0.020 0.000 0.627 120 A CB -0.597 18.394 19.000 -0.016 0.000 0.818 120 A HN 0.160 nan 8.150 nan 0.000 0.445 121 R N -0.348 120.130 120.500 -0.037 0.000 2.091 121 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 121 R C 2.256 178.523 176.300 -0.054 0.000 1.136 121 R CA 1.600 57.667 56.100 -0.055 0.000 0.959 121 R CB -0.455 29.811 30.300 -0.057 0.000 0.856 121 R HN 0.448 nan 8.270 nan 0.000 0.437 122 A N 0.160 122.957 122.820 -0.039 0.000 1.940 122 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 122 A C 2.349 179.912 177.584 -0.035 0.000 1.176 122 A CA 1.727 53.744 52.037 -0.034 0.000 0.631 122 A CB -1.166 17.820 19.000 -0.023 0.000 0.814 122 A HN 0.600 nan 8.150 nan 0.000 0.446 123 G N -0.725 108.057 108.800 -0.031 0.000 2.408 123 G HA2 -0.064 3.895 3.960 -0.000 0.000 0.217 123 G HA3 -0.064 3.895 3.960 -0.000 0.000 0.217 123 G C 1.490 176.366 174.900 -0.040 0.000 1.150 123 G CA 1.136 46.220 45.100 -0.027 0.000 0.776 123 G HN 0.310 nan 8.290 nan 0.000 0.542 124 V N 1.575 121.457 119.914 -0.054 0.000 2.295 124 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 124 V C 2.791 178.817 176.094 -0.113 0.000 1.049 124 V CA 1.167 63.420 62.300 -0.078 0.000 1.024 124 V CB -0.328 31.441 31.823 -0.091 0.000 0.648 124 V HN 0.271 nan 8.190 nan 0.000 0.447 125 I N 0.573 121.078 120.570 -0.107 0.000 2.208 125 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 125 I C 2.691 178.761 176.117 -0.079 0.000 1.097 125 I CA 2.002 63.236 61.300 -0.111 0.000 1.363 125 I CB -1.551 36.404 38.000 -0.076 0.000 1.051 125 I HN 0.329 nan 8.210 nan 0.000 0.413 126 A N 0.593 123.383 122.820 -0.050 0.000 1.902 126 A HA -0.250 4.069 4.320 -0.000 0.000 0.217 126 A C 2.229 179.796 177.584 -0.029 0.000 1.181 126 A CA 1.967 53.989 52.037 -0.026 0.000 0.623 126 A CB -0.982 18.009 19.000 -0.015 0.000 0.818 126 A HN 0.535 nan 8.150 nan 0.000 0.443 127 N N -0.375 118.299 118.700 -0.043 0.000 2.244 127 N HA -0.082 4.657 4.740 -0.000 0.000 0.183 127 N C 1.767 177.236 175.510 -0.068 0.000 1.016 127 N CA 1.126 54.153 53.050 -0.037 0.000 0.866 127 N CB -0.139 38.330 38.487 -0.030 0.000 0.980 127 N HN 0.533 nan 8.380 nan 0.000 0.430 128 I N 1.483 121.966 120.570 -0.145 0.000 2.179 128 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 128 I C 1.770 177.797 176.117 -0.149 0.000 1.088 128 I CA 0.904 62.051 61.300 -0.254 0.000 1.357 128 I CB -0.380 37.319 38.000 -0.501 0.000 1.051 128 I HN 0.175 nan 8.210 nan 0.000 0.409 129 N N 0.770 119.424 118.700 -0.077 0.000 2.104 129 N HA -0.235 4.504 4.740 -0.000 0.000 0.190 129 N C 1.859 177.385 175.510 0.027 0.000 1.024 129 N CA 1.261 54.324 53.050 0.021 0.000 0.853 129 N CB -0.547 37.984 38.487 0.074 0.000 1.008 129 N HN 0.362 nan 8.380 nan 0.000 0.424 130 R N 0.786 121.297 120.500 0.018 0.000 2.066 130 R HA 0.009 4.349 4.340 -0.000 0.000 0.232 130 R C 1.803 178.139 176.300 0.059 0.000 1.131 130 R CA 0.992 57.118 56.100 0.044 0.000 0.955 130 R CB 0.142 30.466 30.300 0.039 0.000 0.851 130 R HN 0.031 nan 8.270 nan 0.000 0.432 131 R N 0.751 121.280 120.500 0.049 0.000 2.092 131 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 131 R C 2.321 178.687 176.300 0.111 0.000 1.119 131 R CA 0.986 57.164 56.100 0.131 0.000 0.970 131 R CB -0.958 29.364 30.300 0.036 0.000 0.864 131 R HN 0.328 nan 8.270 nan 0.000 0.440 132 L N -0.383 120.781 121.223 -0.098 0.000 2.046 132 L HA -0.095 4.244 4.340 -0.000 0.000 0.208 132 L C 2.434 179.087 176.870 -0.361 0.000 1.077 132 L CA 1.594 56.201 54.840 -0.389 0.000 0.747 132 L CB -0.894 40.615 42.059 -0.916 0.000 0.896 132 L HN 0.299 nan 8.230 nan 0.000 0.432 133 G N -0.993 107.737 108.800 -0.117 0.000 2.422 133 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 133 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 133 G C 1.514 176.436 174.900 0.036 0.000 1.146 133 G CA 0.427 45.590 45.100 0.104 0.000 0.769 133 G HN 0.399 nan 8.290 nan 0.000 0.547 134 Q N -0.804 119.014 119.800 0.029 0.000 2.123 134 Q HA 0.039 4.379 4.340 -0.000 0.000 0.199 134 Q C 2.453 178.328 176.000 -0.208 0.000 0.966 134 Q CA 0.844 56.618 55.803 -0.047 0.000 0.845 134 Q CB -0.210 28.555 28.738 0.046 0.000 0.907 134 Q HN 0.426 nan 8.270 nan 0.000 0.439 135 L N 1.161 122.312 121.223 -0.120 0.000 2.017 135 L HA -0.199 4.140 4.340 -0.000 0.000 0.208 135 L C 2.157 178.868 176.870 -0.265 0.000 1.073 135 L CA 2.020 56.712 54.840 -0.247 0.000 0.745 135 L CB -0.443 41.556 42.059 -0.100 0.000 0.894 135 L HN 0.099 nan 8.230 nan 0.000 0.432 136 E N -0.095 120.026 120.200 -0.131 0.000 2.085 136 E HA -0.208 4.141 4.350 -0.000 0.000 0.194 136 E C 2.070 178.629 176.600 -0.069 0.000 0.994 136 E CA 1.665 58.034 56.400 -0.052 0.000 0.801 136 E CB -0.391 29.390 29.700 0.134 0.000 0.743 136 E HN 0.578 nan 8.360 nan 0.000 0.453 137 A N -0.049 122.731 122.820 -0.066 0.000 1.969 137 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 137 A C 2.265 179.796 177.584 -0.088 0.000 1.169 137 A CA 1.449 53.450 52.037 -0.059 0.000 0.635 137 A CB -0.460 18.513 19.000 -0.045 0.000 0.810 137 A HN 0.397 nan 8.150 nan 0.000 0.445 138 M N -0.519 118.988 119.600 -0.155 0.000 2.254 138 M HA 0.109 4.589 4.480 -0.000 0.000 0.265 138 M C -0.042 176.196 176.300 -0.103 0.000 1.066 138 M CA 0.602 55.823 55.300 -0.131 0.000 1.123 138 M CB -0.201 32.278 32.600 -0.201 0.000 1.388 138 M HN 0.279 nan 8.290 nan 0.000 0.425 139 L N 0.356 121.457 121.223 -0.203 0.000 2.456 139 L HA 0.066 4.406 4.340 -0.000 0.000 0.272 139 L C 0.318 177.156 176.870 -0.052 0.000 1.189 139 L CA -0.292 54.453 54.840 -0.158 0.000 0.846 139 L CB 0.668 42.598 42.059 -0.216 0.000 1.111 139 L HN 0.054 nan 8.230 nan 0.000 0.475 140 S N 0.378 116.075 115.700 -0.004 0.000 2.532 140 S HA 0.248 4.718 4.470 -0.000 0.000 0.299 140 S C 0.236 174.840 174.600 0.006 0.000 1.105 140 S CA -0.781 57.423 58.200 0.008 0.000 1.018 140 S CB 1.423 64.641 63.200 0.030 0.000 1.021 140 S HN 0.618 nan 8.310 nan 0.000 0.483 141 D N 3.120 123.518 120.400 -0.003 0.000 2.378 141 D HA 0.057 4.696 4.640 -0.000 0.000 0.227 141 D C 1.138 177.438 176.300 -0.000 0.000 1.012 141 D CA 0.698 54.694 54.000 -0.007 0.000 0.905 141 D CB 0.242 41.035 40.800 -0.012 0.000 0.895 141 D HN 0.611 nan 8.370 nan 0.000 0.532 142 K N 0.117 120.523 120.400 0.010 0.000 2.432 142 K HA 0.022 4.342 4.320 -0.000 0.000 0.196 142 K C 0.094 176.709 176.600 0.026 0.000 1.038 142 K CA 0.338 56.635 56.287 0.016 0.000 0.986 142 K CB 0.284 32.796 32.500 0.019 0.000 0.782 142 K HN 0.027 nan 8.250 nan 0.000 0.485 143 N N -0.099 118.622 118.700 0.035 0.000 2.372 143 N HA 0.166 4.906 4.740 -0.000 0.000 0.285 143 N C 0.095 175.624 175.510 0.033 0.000 1.008 143 N CA -0.164 52.922 53.050 0.061 0.000 0.880 143 N CB 1.884 40.436 38.487 0.108 0.000 1.239 143 N HN -0.099 nan 8.380 nan 0.000 0.484 144 A N 2.135 124.966 122.820 0.019 0.000 1.933 144 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 144 A C 0.053 177.495 177.584 -0.237 0.000 1.175 144 A CA 1.429 53.397 52.037 -0.116 0.000 0.628 144 A CB -0.240 18.702 19.000 -0.097 0.000 0.814 144 A HN 0.679 nan 8.150 nan 0.000 0.444 145 Y N -5.126 115.254 120.300 0.133 0.000 2.693 145 Y HA 0.361 4.911 4.550 -0.000 0.000 0.331 145 Y C 0.927 176.964 175.900 0.228 0.000 1.092 145 Y CA -1.058 57.155 58.100 0.188 0.000 1.131 145 Y CB 0.301 38.897 38.460 0.227 0.000 1.318 145 Y HN 0.252 nan 8.280 nan 0.000 0.510 146 W N 0.899 122.334 121.300 0.225 0.000 2.335 146 W HA -0.148 4.512 4.660 -0.000 0.000 0.311 146 W C 0.915 177.477 176.519 0.071 0.000 1.213 146 W CA 1.955 59.363 57.345 0.105 0.000 1.274 146 W CB -0.438 29.067 29.460 0.073 0.000 1.148 146 W HN 0.518 nan 8.180 nan 0.000 0.498 147 L N -0.201 121.188 121.223 0.275 0.000 2.592 147 L HA 0.293 4.632 4.340 -0.000 0.000 0.227 147 L C 1.253 178.188 176.870 0.110 0.000 1.127 147 L CA 0.647 55.542 54.840 0.093 0.000 0.884 147 L CB -0.740 41.280 42.059 -0.064 0.000 1.065 147 L HN 0.125 nan 8.230 nan 0.000 0.457 148 G N -0.522 108.377 108.800 0.166 0.000 2.292 148 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.194 148 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.194 148 G C -0.645 174.360 174.900 0.174 0.000 1.329 148 G CA -0.165 45.014 45.100 0.133 0.000 1.100 148 G HN -0.077 nan 8.290 nan 0.000 0.470 149 D N 1.341 121.826 120.400 0.141 0.000 2.277 149 D HA 0.137 4.777 4.640 -0.000 0.000 0.208 149 D C 0.056 176.511 176.300 0.259 0.000 0.962 149 D CA 1.018 55.116 54.000 0.163 0.000 0.865 149 D CB 0.085 40.945 40.800 0.100 0.000 0.939 149 D HN 0.329 nan 8.370 nan 0.000 0.510 150 D N 0.087 120.616 120.400 0.216 0.000 2.192 150 D HA 0.099 4.739 4.640 -0.000 0.000 0.246 150 D C -0.145 176.213 176.300 0.097 0.000 1.042 150 D CA -0.695 53.402 54.000 0.161 0.000 0.847 150 D CB 1.361 42.198 40.800 0.061 0.000 1.186 150 D HN -0.088 nan 8.370 nan 0.000 0.461 151 F N 2.575 122.313 119.950 -0.353 0.000 2.578 151 F HA 0.182 4.708 4.527 -0.000 0.000 0.376 151 F C 0.497 176.264 175.800 -0.054 0.000 1.085 151 F CA 0.158 57.767 58.000 -0.653 0.000 1.260 151 F CB 0.388 38.888 39.000 -0.833 0.000 1.095 151 F HN 0.256 nan 8.300 nan 0.000 0.573 152 T N 1.775 115.898 114.554 -0.718 0.000 2.804 152 T HA 0.313 4.663 4.350 -0.000 0.000 0.290 152 T C 0.534 174.714 174.700 -0.866 0.000 1.099 152 T CA -0.673 61.111 62.100 -0.526 0.000 1.011 152 T CB 1.524 70.251 68.868 -0.235 0.000 1.291 152 T HN 0.569 nan 8.240 nan 0.000 0.523 153 Q N 0.865 120.252 119.800 -0.689 0.000 2.112 153 Q HA 0.001 4.341 4.340 -0.000 0.000 0.206 153 Q C -0.801 175.029 176.000 -0.284 0.000 0.987 153 Q CA 2.465 57.941 55.803 -0.545 0.000 0.858 153 Q CB -1.648 26.830 28.738 -0.433 0.000 0.905 153 Q HN 0.618 nan 8.270 nan 0.000 0.420 154 P HA -0.215 nan 4.420 nan 0.000 0.216 154 P C 0.338 177.718 177.300 0.133 0.000 1.157 154 P CA 1.573 64.597 63.100 -0.126 0.000 0.880 154 P CB -0.076 31.327 31.700 -0.495 0.000 0.791 155 D N -0.069 120.366 120.400 0.058 0.000 2.116 155 D HA -0.163 4.477 4.640 -0.000 0.000 0.193 155 D C 2.097 178.531 176.300 0.223 0.000 0.998 155 D CA 1.852 55.982 54.000 0.217 0.000 0.836 155 D CB -0.605 40.276 40.800 0.134 0.000 0.951 155 D HN 0.139 nan 8.370 nan 0.000 0.449 156 A N 0.475 123.358 122.820 0.105 0.000 1.877 156 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 156 A C 2.215 179.892 177.584 0.155 0.000 1.186 156 A CA 1.096 53.244 52.037 0.184 0.000 0.620 156 A CB -0.916 18.160 19.000 0.126 0.000 0.822 156 A HN 0.234 nan 8.150 nan 0.000 0.443 157 Y N 0.621 120.906 120.300 -0.025 0.000 2.163 157 Y HA -0.077 4.473 4.550 -0.000 0.000 0.288 157 Y C 2.810 178.658 175.900 -0.087 0.000 1.136 157 Y CA 0.773 58.836 58.100 -0.062 0.000 1.147 157 Y CB -1.108 37.330 38.460 -0.036 0.000 0.987 157 Y HN 0.326 nan 8.280 nan 0.000 0.509 158 A N -0.974 121.941 122.820 0.158 0.000 1.908 158 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 158 A C 2.647 180.184 177.584 -0.077 0.000 1.181 158 A CA 2.217 54.266 52.037 0.020 0.000 0.627 158 A CB -1.366 17.713 19.000 0.131 0.000 0.818 158 A HN 0.482 nan 8.150 nan 0.000 0.445 159 S N -0.728 114.984 115.700 0.021 0.000 2.370 159 S HA -0.135 4.334 4.470 -0.000 0.000 0.226 159 S C 1.910 176.455 174.600 -0.092 0.000 1.033 159 S CA 1.702 59.908 58.200 0.009 0.000 1.011 159 S CB -0.525 62.749 63.200 0.123 0.000 0.852 159 S HN 0.312 nan 8.310 nan 0.000 0.457 160 V N 1.820 121.652 119.914 -0.137 0.000 2.295 160 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 160 V C 2.282 177.830 176.094 -0.910 0.000 1.049 160 V CA 2.002 64.105 62.300 -0.329 0.000 1.024 160 V CB -0.628 31.041 31.823 -0.258 0.000 0.648 160 V HN 0.507 nan 8.190 nan 0.000 0.447 161 I N -0.442 119.522 120.570 -1.010 0.000 2.252 161 I HA -0.234 3.935 4.170 -0.000 0.000 0.245 161 I C 2.251 177.681 176.117 -1.146 0.000 1.102 161 I CA 1.711 62.072 61.300 -1.565 0.000 1.385 161 I CB -0.311 37.068 38.000 -1.034 0.000 1.064 161 I HN 0.216 nan 8.210 nan 0.000 0.414 162 I N 0.735 120.941 120.570 -0.607 0.000 2.286 162 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 162 I C 2.659 178.672 176.117 -0.175 0.000 1.115 162 I CA 1.567 62.684 61.300 -0.304 0.000 1.392 162 I CB -0.877 37.045 38.000 -0.131 0.000 1.065 162 I HN 0.269 nan 8.210 nan 0.000 0.418 163 G N 0.427 109.115 108.800 -0.188 0.000 2.475 163 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 163 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 163 G C 1.211 176.195 174.900 0.141 0.000 1.125 163 G CA 0.439 45.534 45.100 -0.009 0.000 0.755 163 G HN 0.326 nan 8.290 nan 0.000 0.565 164 W N 1.033 122.312 121.300 -0.036 0.000 2.388 164 W HA 0.078 4.738 4.660 -0.000 0.000 0.294 164 W C 2.608 179.303 176.519 0.293 0.000 1.212 164 W CA 0.397 57.804 57.345 0.104 0.000 1.271 164 W CB -1.309 28.187 29.460 0.061 0.000 1.126 164 W HN 0.234 nan 8.180 nan 0.000 0.535 165 G N 0.524 109.622 108.800 0.497 0.000 2.421 165 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 165 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 165 G C 1.644 176.733 174.900 0.314 0.000 1.171 165 G CA 1.769 47.192 45.100 0.538 0.000 0.775 165 G HN 0.093 nan 8.290 nan 0.000 0.543 166 V N 1.602 121.654 119.914 0.230 0.000 2.287 166 V HA -0.125 3.995 4.120 -0.000 0.000 0.248 166 V C 3.134 179.338 176.094 0.182 0.000 1.053 166 V CA 2.153 64.556 62.300 0.171 0.000 1.027 166 V CB -1.070 30.828 31.823 0.125 0.000 0.646 166 V HN 0.456 nan 8.190 nan 0.000 0.447 167 G N -1.547 107.391 108.800 0.230 0.000 2.432 167 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.219 167 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.219 167 G C 1.429 176.456 174.900 0.213 0.000 1.135 167 G CA 0.317 45.549 45.100 0.221 0.000 0.767 167 G HN 0.470 nan 8.290 nan 0.000 0.550 168 Q N -0.037 119.912 119.800 0.247 0.000 2.403 168 Q HA 0.071 4.411 4.340 -0.000 0.000 0.203 168 Q C 0.499 176.575 176.000 0.127 0.000 0.932 168 Q CA 0.247 56.160 55.803 0.183 0.000 0.945 168 Q CB 0.187 29.035 28.738 0.185 0.000 1.045 168 Q HN 0.562 nan 8.270 nan 0.000 0.511 169 K N 0.269 120.749 120.400 0.133 0.000 3.129 169 K HA -0.168 4.152 4.320 -0.000 0.000 0.273 169 K C -0.354 176.301 176.600 0.092 0.000 1.123 169 K CA 0.217 56.564 56.287 0.100 0.000 0.800 169 K CB -2.193 30.351 32.500 0.074 0.000 1.238 169 K HN 0.225 nan 8.250 nan 0.000 0.492 170 L N 1.137 122.432 121.223 0.120 0.000 2.426 170 L HA 0.111 4.451 4.340 -0.000 0.000 0.271 170 L C 0.825 177.765 176.870 0.116 0.000 1.169 170 L CA -0.366 54.541 54.840 0.111 0.000 0.836 170 L CB 0.322 42.468 42.059 0.144 0.000 1.112 170 L HN 0.050 nan 8.230 nan 0.000 0.465 171 D N 3.547 124.003 120.400 0.094 0.000 2.352 171 D HA 0.171 4.811 4.640 -0.000 0.000 0.245 171 D C 0.258 176.635 176.300 0.128 0.000 1.224 171 D CA 0.075 54.125 54.000 0.083 0.000 0.879 171 D CB 0.725 41.550 40.800 0.043 0.000 1.057 171 D HN 0.341 nan 8.370 nan 0.000 0.491 172 L N 3.045 124.361 121.223 0.155 0.000 2.910 172 L HA 0.066 4.405 4.340 -0.000 0.000 0.252 172 L C 1.804 178.754 176.870 0.134 0.000 1.195 172 L CA -0.093 54.913 54.840 0.275 0.000 1.003 172 L CB 0.018 42.257 42.059 0.301 0.000 1.328 172 L HN 0.339 nan 8.230 nan 0.000 0.540 173 S N -0.209 115.498 115.700 0.012 0.000 2.515 173 S HA -0.053 4.417 4.470 -0.000 0.000 0.231 173 S C 1.820 176.334 174.600 -0.142 0.000 0.987 173 S CA 0.663 58.840 58.200 -0.038 0.000 0.936 173 S CB 0.024 63.206 63.200 -0.030 0.000 0.766 173 S HN 0.365 nan 8.310 nan 0.000 0.528 174 A N 0.186 122.804 122.820 -0.337 0.000 2.238 174 A HA 0.305 4.625 4.320 -0.000 0.000 0.208 174 A C 0.245 177.443 177.584 -0.643 0.000 1.177 174 A CA -0.035 51.690 52.037 -0.520 0.000 0.804 174 A CB -0.531 18.080 19.000 -0.647 0.000 0.823 174 A HN 0.672 nan 8.150 nan 0.000 0.482 175 Y N -0.386 119.914 120.300 0.000 0.000 2.635 175 Y HA 0.252 4.802 4.550 -0.000 0.000 0.373 175 Y C -1.591 174.298 175.900 -0.018 0.000 1.000 175 Y CA -2.198 55.896 58.100 -0.009 0.000 1.219 175 Y CB 0.598 39.060 38.460 0.003 0.000 1.294 175 Y HN 0.223 nan 8.280 nan 0.000 0.612 176 P HA -0.154 nan 4.420 nan 0.000 0.218 176 P C 0.873 178.184 177.300 0.018 0.000 1.149 176 P CA 1.386 64.499 63.100 0.021 0.000 0.817 176 P CB 0.518 32.212 31.700 -0.008 0.000 0.785 177 K N 0.071 120.480 120.400 0.015 0.000 2.097 177 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 177 K C 2.372 178.957 176.600 -0.024 0.000 1.050 177 K CA 1.382 57.660 56.287 -0.015 0.000 0.938 177 K CB -0.645 31.836 32.500 -0.033 0.000 0.718 177 K HN 0.010 nan 8.250 nan 0.000 0.442 178 A N 1.045 123.862 122.820 -0.005 0.000 1.898 178 A HA -0.107 4.212 4.320 -0.000 0.000 0.216 178 A C 2.074 179.661 177.584 0.005 0.000 1.181 178 A CA 1.199 53.219 52.037 -0.028 0.000 0.620 178 A CB -0.586 18.405 19.000 -0.015 0.000 0.819 178 A HN 0.157 nan 8.150 nan 0.000 0.442 179 L N -0.993 120.252 121.223 0.037 0.000 2.093 179 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 179 L C 2.583 179.460 176.870 0.012 0.000 1.085 179 L CA 1.638 56.498 54.840 0.033 0.000 0.755 179 L CB -0.324 41.761 42.059 0.044 0.000 0.904 179 L HN 0.325 nan 8.230 nan 0.000 0.435 180 K N 0.737 121.137 120.400 0.000 0.000 2.057 180 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 180 K C 1.937 178.528 176.600 -0.015 0.000 1.050 180 K CA 1.315 57.592 56.287 -0.017 0.000 0.935 180 K CB -0.503 31.978 32.500 -0.030 0.000 0.715 180 K HN 0.030 nan 8.250 nan 0.000 0.439 181 L N 1.299 122.521 121.223 -0.001 0.000 2.012 181 L HA -0.115 4.224 4.340 -0.000 0.000 0.210 181 L C 2.390 179.320 176.870 0.101 0.000 1.073 181 L CA 2.034 56.906 54.840 0.054 0.000 0.748 181 L CB -0.732 41.365 42.059 0.063 0.000 0.891 181 L HN 0.285 nan 8.230 nan 0.000 0.431 182 R N -0.492 120.044 120.500 0.061 0.000 2.073 182 R HA -0.231 4.109 4.340 -0.000 0.000 0.234 182 R C 2.359 178.681 176.300 0.037 0.000 1.134 182 R CA 1.843 57.978 56.100 0.059 0.000 0.952 182 R CB -0.420 29.894 30.300 0.024 0.000 0.850 182 R HN 0.627 nan 8.270 nan 0.000 0.433 183 E N 0.201 120.408 120.200 0.013 0.000 2.085 183 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 183 E C 2.077 178.676 176.600 -0.002 0.000 0.994 183 E CA 1.377 57.772 56.400 -0.009 0.000 0.801 183 E CB 0.056 29.746 29.700 -0.016 0.000 0.743 183 E HN 0.348 nan 8.360 nan 0.000 0.453 184 R N -0.254 120.256 120.500 0.016 0.000 2.075 184 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 184 R C 2.449 178.822 176.300 0.123 0.000 1.126 184 R CA 1.273 57.391 56.100 0.031 0.000 0.963 184 R CB -0.090 30.170 30.300 -0.066 0.000 0.858 184 R HN 0.115 nan 8.270 nan 0.000 0.435 185 V N 0.895 120.918 119.914 0.183 0.000 2.307 185 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 185 V C 2.009 178.115 176.094 0.021 0.000 1.045 185 V CA 1.374 63.771 62.300 0.161 0.000 1.024 185 V CB -0.339 31.646 31.823 0.270 0.000 0.651 185 V HN 0.194 nan 8.190 nan 0.000 0.449 186 L N 0.482 121.696 121.223 -0.015 0.000 2.265 186 L HA -0.068 4.272 4.340 -0.000 0.000 0.215 186 L C 2.349 179.146 176.870 -0.122 0.000 1.117 186 L CA 2.010 56.773 54.840 -0.128 0.000 0.782 186 L CB -1.102 40.850 42.059 -0.177 0.000 0.914 186 L HN 0.323 nan 8.230 nan 0.000 0.441 187 A N -1.202 121.575 122.820 -0.071 0.000 2.208 187 A HA 0.027 4.347 4.320 -0.000 0.000 0.209 187 A C 1.172 178.719 177.584 -0.063 0.000 1.161 187 A CA -0.074 51.925 52.037 -0.063 0.000 0.782 187 A CB -0.356 18.619 19.000 -0.042 0.000 0.816 187 A HN 0.253 nan 8.150 nan 0.000 0.477 188 R N 0.322 120.774 120.500 -0.081 0.000 2.442 188 R HA 0.206 4.545 4.340 -0.000 0.000 0.291 188 R C -1.887 174.362 176.300 -0.084 0.000 1.069 188 R CA -1.527 54.507 56.100 -0.110 0.000 1.022 188 R CB 0.250 30.408 30.300 -0.236 0.000 0.976 188 R HN 0.087 nan 8.270 nan 0.000 0.443 189 P HA -0.165 nan 4.420 nan 0.000 0.216 189 P C 0.047 177.332 177.300 -0.026 0.000 1.150 189 P CA 1.453 64.529 63.100 -0.039 0.000 0.837 189 P CB 0.179 31.862 31.700 -0.029 0.000 0.786 190 N N -1.321 117.361 118.700 -0.031 0.000 2.409 190 N HA -0.054 4.686 4.740 -0.000 0.000 0.179 190 N C 1.423 176.934 175.510 0.002 0.000 1.032 190 N CA 0.173 53.223 53.050 0.000 0.000 0.898 190 N CB -0.291 38.209 38.487 0.022 0.000 0.971 190 N HN -0.057 nan 8.380 nan 0.000 0.441 191 V N 1.143 121.048 119.914 -0.015 0.000 2.358 191 V HA -0.184 3.935 4.120 -0.000 0.000 0.246 191 V C 2.302 178.463 176.094 0.111 0.000 1.047 191 V CA 1.449 63.781 62.300 0.053 0.000 1.035 191 V CB -0.382 31.460 31.823 0.031 0.000 0.658 191 V HN 0.322 nan 8.190 nan 0.000 0.452 192 Q N 0.064 119.878 119.800 0.023 0.000 2.124 192 Q HA -0.218 4.121 4.340 -0.000 0.000 0.202 192 Q C 2.266 178.302 176.000 0.059 0.000 0.977 192 Q CA 1.602 57.416 55.803 0.018 0.000 0.850 192 Q CB -0.379 28.337 28.738 -0.036 0.000 0.901 192 Q HN 0.647 nan 8.270 nan 0.000 0.429 193 K N 0.300 120.717 120.400 0.029 0.000 2.057 193 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 193 K C 1.956 178.546 176.600 -0.016 0.000 1.049 193 K CA 1.216 57.517 56.287 0.023 0.000 0.931 193 K CB -0.020 32.498 32.500 0.030 0.000 0.714 193 K HN 0.118 nan 8.250 nan 0.000 0.440 194 A N 0.469 123.223 122.820 -0.110 0.000 1.898 194 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 194 A C 1.919 179.279 177.584 -0.374 0.000 1.181 194 A CA 1.103 52.829 52.037 -0.519 0.000 0.620 194 A CB -0.778 17.818 19.000 -0.675 0.000 0.819 194 A HN 0.360 nan 8.150 nan 0.000 0.442 195 F N 0.273 120.094 119.950 -0.214 0.000 2.161 195 F HA -0.167 4.360 4.527 -0.000 0.000 0.300 195 F C 2.321 178.093 175.800 -0.046 0.000 1.089 195 F CA 2.060 60.002 58.000 -0.098 0.000 1.282 195 F CB -0.052 38.914 39.000 -0.056 0.000 1.010 195 F HN 0.216 nan 8.300 nan 0.000 0.485 196 K N 0.584 121.063 120.400 0.131 0.000 2.057 196 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 196 K C 1.806 178.448 176.600 0.069 0.000 1.050 196 K CA 1.703 58.043 56.287 0.088 0.000 0.935 196 K CB -0.187 32.349 32.500 0.061 0.000 0.715 196 K HN 0.251 nan 8.250 nan 0.000 0.439 197 E N 0.239 120.475 120.200 0.060 0.000 2.333 197 E HA -0.147 4.203 4.350 -0.000 0.000 0.198 197 E C 0.884 177.539 176.600 0.092 0.000 1.007 197 E CA 0.921 57.382 56.400 0.102 0.000 0.845 197 E CB 0.192 30.028 29.700 0.226 0.000 0.766 197 E HN 0.420 nan 8.360 nan 0.000 0.507 198 E N -0.597 119.644 120.200 0.069 0.000 2.476 198 E HA 0.111 4.460 4.350 -0.000 0.000 0.196 198 E C 0.683 177.347 176.600 0.107 0.000 1.029 198 E CA 0.240 56.693 56.400 0.089 0.000 0.896 198 E CB 0.913 30.639 29.700 0.043 0.000 1.012 198 E HN 0.273 nan 8.360 nan 0.000 0.475 199 G N 2.001 110.856 108.800 0.092 0.000 2.221 199 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.265 199 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.265 199 G C 0.015 174.976 174.900 0.101 0.000 1.041 199 G CA 0.227 45.379 45.100 0.087 0.000 0.807 199 G HN 0.186 nan 8.290 nan 0.000 0.502 200 L N -0.505 120.800 121.223 0.137 0.000 2.334 200 L HA 0.539 4.879 4.340 -0.000 0.000 0.272 200 L C 0.654 177.659 176.870 0.225 0.000 1.020 200 L CA -0.924 54.037 54.840 0.202 0.000 0.812 200 L CB 1.698 43.921 42.059 0.274 0.000 1.264 200 L HN 0.262 nan 8.230 nan 0.000 0.439 201 N N 0.000 118.807 118.700 0.179 0.000 1.763 201 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 201 N CA 0.000 53.102 53.050 0.087 0.000 0.885 201 N CB 0.000 38.519 38.487 0.053 0.000 1.341 201 N HN 0.000 nan 8.380 nan 0.000 0.667