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 3blg_1_A DATA FIRST_RESID 1 DATA SEQUENCE LIVTQTMKGL DIQKVAGTWY SLAMAASDIS LLDAQSAPLR VYVEELKPTP DATA SEQUENCE EGDLEILLQK WENDEcAQKK IIAEKTKIPA VFKIDALNEN KVLVLDTDYK DATA SEQUENCE KYLLFcMENS AEPEQSLVcQ CLVRTPEVDD EALEKFDKAL KALPMHIRLS DATA SEQUENCE FNPTQLEEQc HI 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.870 176.870 -0.001 0.000 1.165 1 L CA 0.000 54.842 54.840 0.003 0.000 0.813 1 L CB 0.000 42.060 42.059 0.002 0.000 0.961 2 I N -1.543 119.026 120.570 -0.001 0.000 4.033 2 I HA 0.138 4.309 4.170 0.001 0.000 0.296 2 I C 0.680 176.790 176.117 -0.012 0.000 1.210 2 I CA 0.142 61.436 61.300 -0.009 0.000 1.341 2 I CB 1.077 39.070 38.000 -0.013 0.000 1.369 2 I HN -0.143 nan 8.210 nan 0.000 0.453 3 V N 2.748 122.659 119.914 -0.005 0.000 2.470 3 V HA 0.010 4.131 4.120 0.001 0.000 0.276 3 V C 1.376 177.471 176.094 0.001 0.000 1.040 3 V CA 0.640 62.938 62.300 -0.004 0.000 1.008 3 V CB 0.714 32.543 31.823 0.010 0.000 0.990 3 V HN 0.481 nan 8.190 nan 0.000 0.477 4 T N 0.924 115.475 114.554 -0.004 0.000 3.069 4 T HA 0.147 4.498 4.350 0.001 0.000 0.252 4 T C 0.433 175.136 174.700 0.005 0.000 1.053 4 T CA -0.005 62.095 62.100 -0.001 0.000 0.964 4 T CB 0.084 68.948 68.868 -0.007 0.000 1.005 4 T HN 0.577 nan 8.240 nan 0.000 0.532 5 Q N 2.163 121.969 119.800 0.010 0.000 2.333 5 Q HA 0.515 4.856 4.340 0.001 0.000 0.265 5 Q C -1.121 174.898 176.000 0.031 0.000 0.989 5 Q CA -0.502 55.312 55.803 0.019 0.000 0.842 5 Q CB 1.235 29.983 28.738 0.017 0.000 1.262 5 Q HN 0.522 nan 8.270 nan 0.000 0.451 6 T N 0.587 115.160 114.554 0.032 0.000 2.903 6 T HA 0.425 4.776 4.350 0.001 0.000 0.299 6 T C -0.178 174.544 174.700 0.037 0.000 1.093 6 T CA -0.984 61.140 62.100 0.039 0.000 1.002 6 T CB 1.191 70.079 68.868 0.034 0.000 1.127 6 T HN 0.500 nan 8.240 nan 0.000 0.488 7 M N 2.366 121.991 119.600 0.041 0.000 2.251 7 M HA 0.223 4.704 4.480 0.001 0.000 0.346 7 M C 0.065 176.390 176.300 0.042 0.000 1.499 7 M CA 0.029 55.349 55.300 0.033 0.000 1.128 7 M CB 0.090 32.705 32.600 0.024 0.000 1.809 7 M HN 0.638 nan 8.290 nan 0.000 0.464 8 K N 1.985 122.409 120.400 0.040 0.000 2.349 8 K HA 0.302 4.623 4.320 0.001 0.000 0.289 8 K C 0.654 177.290 176.600 0.060 0.000 1.064 8 K CA 0.278 56.590 56.287 0.042 0.000 0.947 8 K CB 0.457 32.979 32.500 0.036 0.000 1.007 8 K HN 0.955 nan 8.250 nan 0.000 0.478 9 G N 3.324 112.161 108.800 0.062 0.000 2.341 9 G HA2 -0.235 3.726 3.960 0.001 0.000 0.278 9 G HA3 -0.235 3.726 3.960 0.001 0.000 0.278 9 G C -0.466 174.515 174.900 0.137 0.000 1.111 9 G CA -0.396 44.753 45.100 0.083 0.000 0.982 9 G HN 0.506 nan 8.290 nan 0.000 0.502 10 L N 0.560 121.866 121.223 0.139 0.000 2.367 10 L HA 0.643 4.984 4.340 0.001 0.000 0.275 10 L C 0.047 177.043 176.870 0.211 0.000 1.129 10 L CA -0.496 54.476 54.840 0.220 0.000 0.839 10 L CB 1.231 43.405 42.059 0.191 0.000 1.133 10 L HN 0.205 nan 8.230 nan 0.000 0.453 11 D N 4.433 124.989 120.400 0.260 0.000 2.473 11 D HA 0.090 4.731 4.640 0.001 0.000 0.226 11 D C 1.030 177.412 176.300 0.135 0.000 1.089 11 D CA -0.265 53.789 54.000 0.090 0.000 0.883 11 D CB 0.655 41.386 40.800 -0.115 0.000 1.029 11 D HN 0.574 nan 8.370 nan 0.000 0.517 12 I N 2.898 123.565 120.570 0.162 0.000 2.657 12 I HA -0.224 3.946 4.170 0.001 0.000 0.261 12 I C 1.862 178.042 176.117 0.105 0.000 1.212 12 I CA 1.292 62.695 61.300 0.173 0.000 1.453 12 I CB 0.126 38.265 38.000 0.232 0.000 1.092 12 I HN 0.419 nan 8.210 nan 0.000 0.452 13 Q N 0.168 119.999 119.800 0.053 0.000 2.123 13 Q HA -0.130 4.211 4.340 0.001 0.000 0.199 13 Q C 2.095 178.099 176.000 0.006 0.000 0.966 13 Q CA 1.144 56.959 55.803 0.021 0.000 0.845 13 Q CB -0.328 28.405 28.738 -0.008 0.000 0.907 13 Q HN 0.520 nan 8.270 nan 0.000 0.439 14 K N 0.899 121.265 120.400 -0.056 0.000 2.439 14 K HA -0.027 4.294 4.320 0.001 0.000 0.197 14 K C 1.769 178.463 176.600 0.156 0.000 1.041 14 K CA 0.831 57.054 56.287 -0.105 0.000 0.970 14 K CB 0.134 32.285 32.500 -0.581 0.000 0.773 14 K HN 0.129 nan 8.250 nan 0.000 0.479 15 V N -2.007 118.079 119.914 0.286 0.000 3.633 15 V HA 0.298 4.419 4.120 0.001 0.000 0.283 15 V C 0.628 176.969 176.094 0.413 0.000 1.305 15 V CA -0.454 62.125 62.300 0.465 0.000 1.153 15 V CB -0.679 31.367 31.823 0.372 0.000 0.950 15 V HN 0.048 nan 8.190 nan 0.000 0.432 16 A N 0.484 123.427 122.820 0.205 0.000 2.406 16 A HA 0.707 5.028 4.320 0.001 0.000 0.243 16 A C 0.999 178.628 177.584 0.075 0.000 1.082 16 A CA 0.833 52.948 52.037 0.131 0.000 0.786 16 A CB -0.382 18.651 19.000 0.055 0.000 1.029 16 A HN 2.110 nan 8.150 nan 0.000 0.495 17 G N -0.525 108.299 108.800 0.041 0.000 2.396 17 G HA2 0.351 4.312 3.960 0.001 0.000 0.254 17 G HA3 0.351 4.312 3.960 0.001 0.000 0.254 17 G C -0.067 174.781 174.900 -0.086 0.000 1.248 17 G CA 0.081 45.143 45.100 -0.064 0.000 1.033 17 G HN 2.098 nan 8.290 nan 0.000 0.502 18 T N -1.997 112.436 114.554 -0.202 0.000 2.856 18 T HA 0.616 4.966 4.350 0.001 0.000 0.292 18 T C -0.511 173.989 174.700 -0.333 0.000 0.980 18 T CA 0.091 62.078 62.100 -0.188 0.000 1.091 18 T CB 1.206 69.974 68.868 -0.167 0.000 0.936 18 T HN 0.762 nan 8.240 nan 0.000 0.503 19 W N 1.007 122.263 121.300 -0.075 0.000 3.031 19 W HA 0.597 5.258 4.660 0.000 0.000 0.337 19 W C -1.467 175.012 176.519 -0.067 0.000 1.187 19 W CA -1.271 56.088 57.345 0.024 0.000 1.166 19 W CB 1.925 31.417 29.460 0.052 0.000 1.437 19 W HN 0.616 nan 8.180 nan 0.000 0.551 20 Y N 0.810 121.354 120.300 0.406 0.000 2.376 20 Y HA 0.334 4.886 4.550 0.003 0.000 0.340 20 Y C 0.278 176.360 175.900 0.304 0.000 0.965 20 Y CA -1.089 57.182 58.100 0.285 0.000 1.078 20 Y CB 2.082 40.650 38.460 0.181 0.000 1.193 20 Y HN 0.115 nan 8.280 nan 0.000 0.452 21 S N 4.256 120.234 115.700 0.464 0.000 3.065 21 S HA 0.019 4.490 4.470 0.001 0.000 0.311 21 S C 1.078 175.963 174.600 0.475 0.000 1.204 21 S CA -0.375 58.059 58.200 0.390 0.000 1.040 21 S CB -0.055 63.352 63.200 0.346 0.000 1.436 21 S HN 0.655 nan 8.310 nan 0.000 0.532 22 L N 3.248 124.659 121.223 0.313 0.000 2.109 22 L HA 0.297 4.637 4.340 0.001 0.000 0.207 22 L C 0.721 177.740 176.870 0.248 0.000 1.086 22 L CA 1.278 56.284 54.840 0.276 0.000 0.760 22 L CB -0.349 41.788 42.059 0.130 0.000 0.910 22 L HN 0.617 nan 8.230 nan 0.000 0.437 23 A N -0.725 122.128 122.820 0.054 0.000 2.594 23 A HA 0.741 5.062 4.320 0.001 0.000 0.295 23 A C -1.167 176.344 177.584 -0.122 0.000 1.071 23 A CA -0.504 51.498 52.037 -0.057 0.000 0.685 23 A CB 1.203 20.112 19.000 -0.151 0.000 1.285 23 A HN 0.154 nan 8.150 nan 0.000 0.405 24 M N 0.467 120.078 119.600 0.019 0.000 2.484 24 M HA 0.855 5.335 4.480 0.001 0.000 0.289 24 M C -0.541 175.835 176.300 0.127 0.000 1.206 24 M CA -0.649 54.683 55.300 0.053 0.000 0.892 24 M CB 2.270 34.894 32.600 0.040 0.000 1.712 24 M HN 1.386 nan 8.290 nan 0.000 0.462 25 A N 1.409 124.315 122.820 0.143 0.000 2.539 25 A HA 1.064 5.384 4.320 0.001 0.000 0.296 25 A C -1.508 176.081 177.584 0.009 0.000 1.073 25 A CA -0.383 51.695 52.037 0.067 0.000 0.700 25 A CB 1.924 20.945 19.000 0.034 0.000 1.296 25 A HN 1.383 nan 8.150 nan 0.000 0.405 26 A N -0.205 122.605 122.820 -0.016 0.000 2.594 26 A HA 0.717 5.038 4.320 0.001 0.000 0.291 26 A C 0.673 178.227 177.584 -0.050 0.000 1.105 26 A CA 0.273 52.295 52.037 -0.024 0.000 0.694 26 A CB 0.572 19.573 19.000 0.000 0.000 1.291 26 A HN 1.876 nan 8.150 nan 0.000 0.410 27 S N -0.464 115.201 115.700 -0.057 0.000 2.527 27 S HA 0.103 4.574 4.470 0.001 0.000 0.222 27 S C 0.134 174.768 174.600 0.057 0.000 0.985 27 S CA 0.940 59.078 58.200 -0.103 0.000 0.921 27 S CB -0.019 63.130 63.200 -0.086 0.000 0.772 27 S HN 0.683 nan 8.310 nan 0.000 0.529 28 D N 0.154 120.596 120.400 0.070 0.000 2.629 28 D HA 0.423 5.064 4.640 0.001 0.000 0.250 28 D C 0.804 177.147 176.300 0.073 0.000 1.126 28 D CA -0.563 53.498 54.000 0.101 0.000 0.852 28 D CB 1.544 42.381 40.800 0.062 0.000 1.335 28 D HN 0.034 nan 8.370 nan 0.000 0.518 29 I N 1.773 122.387 120.570 0.073 0.000 2.208 29 I HA -0.297 3.873 4.170 0.001 0.000 0.245 29 I C 2.247 178.380 176.117 0.027 0.000 1.097 29 I CA 1.201 62.527 61.300 0.043 0.000 1.363 29 I CB -0.108 37.905 38.000 0.023 0.000 1.051 29 I HN 0.376 nan 8.210 nan 0.000 0.413 30 S N 0.467 116.181 115.700 0.024 0.000 2.507 30 S HA -0.074 4.397 4.470 0.001 0.000 0.235 30 S C 1.759 176.372 174.600 0.020 0.000 0.988 30 S CA 0.521 58.733 58.200 0.019 0.000 0.944 30 S CB -0.343 62.866 63.200 0.016 0.000 0.762 30 S HN 0.257 nan 8.310 nan 0.000 0.526 31 L N 0.304 121.541 121.223 0.023 0.000 2.313 31 L HA 0.371 4.712 4.340 0.001 0.000 0.214 31 L C 1.721 178.600 176.870 0.015 0.000 1.119 31 L CA 1.314 56.165 54.840 0.019 0.000 0.809 31 L CB -0.401 41.670 42.059 0.020 0.000 0.933 31 L HN 0.396 nan 8.230 nan 0.000 0.449 32 L N -2.488 118.745 121.223 0.018 0.000 3.217 32 L HA 0.141 4.482 4.340 0.001 0.000 0.288 32 L C 1.261 178.146 176.870 0.025 0.000 1.202 32 L CA -0.242 54.609 54.840 0.018 0.000 1.027 32 L CB 0.399 42.470 42.059 0.019 0.000 1.427 32 L HN 0.001 nan 8.230 nan 0.000 0.600 33 D N 2.026 122.438 120.400 0.020 0.000 2.605 33 D HA -0.189 4.452 4.640 0.001 0.000 0.219 33 D C 1.128 177.437 176.300 0.015 0.000 1.132 33 D CA 1.904 55.914 54.000 0.016 0.000 0.968 33 D CB 0.126 40.933 40.800 0.012 0.000 1.330 33 D HN 0.343 nan 8.370 nan 0.000 0.512 34 A N -0.760 122.065 122.820 0.009 0.000 2.239 34 A HA 0.319 4.639 4.320 0.001 0.000 0.303 34 A C 1.067 178.649 177.584 -0.003 0.000 1.114 34 A CA -0.015 52.018 52.037 -0.007 0.000 0.871 34 A CB 0.686 19.674 19.000 -0.020 0.000 1.201 34 A HN 0.179 nan 8.150 nan 0.000 0.506 35 Q N 0.081 119.846 119.800 -0.058 0.000 2.291 35 Q HA -0.105 4.235 4.340 0.001 0.000 0.205 35 Q C 1.644 177.641 176.000 -0.004 0.000 0.970 35 Q CA 2.320 58.080 55.803 -0.073 0.000 0.876 35 Q CB -0.242 28.290 28.738 -0.343 0.000 0.935 35 Q HN 0.818 nan 8.270 nan 0.000 0.455 36 S N -1.221 114.478 115.700 -0.002 0.000 2.575 36 S HA 0.424 4.894 4.470 0.001 0.000 0.215 36 S C 0.723 175.366 174.600 0.072 0.000 0.966 36 S CA -0.075 58.179 58.200 0.089 0.000 0.911 36 S CB -0.035 63.222 63.200 0.095 0.000 0.780 36 S HN 0.417 nan 8.310 nan 0.000 0.514 37 A N 3.856 126.703 122.820 0.045 0.000 2.565 37 A HA 0.336 4.657 4.320 0.001 0.000 0.237 37 A C -0.258 177.346 177.584 0.033 0.000 1.053 37 A CA -0.996 51.061 52.037 0.033 0.000 0.755 37 A CB 0.035 19.048 19.000 0.022 0.000 0.980 37 A HN 0.329 nan 8.150 nan 0.000 0.506 38 P HA -0.157 nan 4.420 nan 0.000 0.216 38 P C 0.666 177.974 177.300 0.013 0.000 1.150 38 P CA 1.333 64.448 63.100 0.026 0.000 0.843 38 P CB 0.090 31.804 31.700 0.024 0.000 0.787 39 L N -1.211 120.014 121.223 0.004 0.000 2.928 39 L HA 0.269 4.610 4.340 0.001 0.000 0.246 39 L C 1.131 177.973 176.870 -0.047 0.000 1.239 39 L CA -0.450 54.385 54.840 -0.008 0.000 1.035 39 L CB -0.177 41.887 42.059 0.007 0.000 1.360 39 L HN -0.214 nan 8.230 nan 0.000 0.529 40 R N 1.742 122.201 120.500 -0.069 0.000 2.825 40 R HA 0.307 4.648 4.340 0.001 0.000 0.261 40 R C -0.816 175.288 176.300 -0.326 0.000 1.341 40 R CA -0.244 55.755 56.100 -0.167 0.000 1.353 40 R CB 0.080 30.339 30.300 -0.069 0.000 1.191 40 R HN 0.080 nan 8.270 nan 0.000 0.590 41 V N 0.317 120.001 119.914 -0.382 0.000 2.715 41 V HA 0.642 4.763 4.120 0.001 0.000 0.310 41 V C -1.107 174.641 176.094 -0.577 0.000 1.054 41 V CA -1.101 60.982 62.300 -0.361 0.000 0.928 41 V CB 1.571 33.328 31.823 -0.110 0.000 1.007 41 V HN 0.382 nan 8.190 nan 0.000 0.437 42 Y N 2.029 122.289 120.300 -0.066 0.000 2.328 42 Y HA 0.641 5.192 4.550 0.001 0.000 0.336 42 Y C 0.296 176.184 175.900 -0.020 0.000 0.960 42 Y CA -0.971 57.062 58.100 -0.111 0.000 1.134 42 Y CB 1.786 40.062 38.460 -0.308 0.000 1.166 42 Y HN 0.561 nan 8.280 nan 0.000 0.464 43 V N 4.467 124.470 119.914 0.148 0.000 2.637 43 V HA 0.032 4.153 4.120 0.001 0.000 0.296 43 V C 0.539 176.697 176.094 0.107 0.000 1.046 43 V CA 0.339 62.704 62.300 0.109 0.000 1.066 43 V CB 1.205 33.093 31.823 0.109 0.000 0.968 43 V HN 0.849 nan 8.190 nan 0.000 0.483 44 E N 2.673 122.907 120.200 0.057 0.000 2.354 44 E HA 0.248 4.598 4.350 0.001 0.000 0.203 44 E C 0.383 176.992 176.600 0.015 0.000 0.841 44 E CA 0.220 56.621 56.400 0.002 0.000 1.046 44 E CB 1.068 30.762 29.700 -0.011 0.000 1.040 44 E HN 0.786 nan 8.360 nan 0.000 0.504 45 E N 0.146 120.376 120.200 0.050 0.000 2.363 45 E HA 0.379 4.730 4.350 0.001 0.000 0.281 45 E C -1.538 175.112 176.600 0.082 0.000 0.953 45 E CA -0.265 56.180 56.400 0.075 0.000 0.778 45 E CB 1.588 31.297 29.700 0.014 0.000 1.220 45 E HN -0.098 nan 8.360 nan 0.000 0.431 46 L N 3.690 125.003 121.223 0.151 0.000 2.313 46 L HA 0.539 4.880 4.340 0.001 0.000 0.283 46 L C -0.584 176.318 176.870 0.053 0.000 1.013 46 L CA -0.690 54.194 54.840 0.074 0.000 0.816 46 L CB 1.526 43.646 42.059 0.101 0.000 1.236 46 L HN 0.345 nan 8.230 nan 0.000 0.419 47 K N 4.910 125.310 120.400 0.001 0.000 2.575 47 K HA 0.350 4.671 4.320 0.001 0.000 0.236 47 K C -2.628 173.966 176.600 -0.010 0.000 0.976 47 K CA -1.639 54.650 56.287 0.002 0.000 0.985 47 K CB 1.847 34.345 32.500 -0.004 0.000 1.198 47 K HN 0.246 nan 8.250 nan 0.000 0.464 48 P HA -0.026 nan 4.420 nan 0.000 0.276 48 P C -0.007 177.303 177.300 0.017 0.000 1.253 48 P CA -0.062 63.043 63.100 0.009 0.000 0.766 48 P CB 0.742 32.461 31.700 0.031 0.000 0.845 49 T N 1.347 115.914 114.554 0.020 0.000 2.882 49 T HA 0.245 4.596 4.350 0.001 0.000 0.287 49 T C -1.198 173.518 174.700 0.027 0.000 1.014 49 T CA -1.683 60.429 62.100 0.020 0.000 1.049 49 T CB 0.180 69.059 68.868 0.018 0.000 1.001 49 T HN 0.242 nan 8.240 nan 0.000 0.525 50 P HA -0.108 nan 4.420 nan 0.000 0.218 50 P C 0.914 178.227 177.300 0.023 0.000 1.148 50 P CA 1.153 64.264 63.100 0.018 0.000 0.822 50 P CB 0.063 31.770 31.700 0.011 0.000 0.784 51 E N -0.927 119.287 120.200 0.024 0.000 2.401 51 E HA 0.031 4.382 4.350 0.001 0.000 0.199 51 E C 1.577 178.199 176.600 0.036 0.000 1.023 51 E CA 0.853 57.268 56.400 0.025 0.000 0.859 51 E CB -0.482 29.232 29.700 0.023 0.000 0.780 51 E HN 0.362 nan 8.360 nan 0.000 0.523 52 G N 0.762 109.595 108.800 0.054 0.000 2.278 52 G HA2 -0.196 3.765 3.960 0.001 0.000 0.210 52 G HA3 -0.196 3.765 3.960 0.001 0.000 0.210 52 G C 0.076 175.069 174.900 0.155 0.000 1.000 52 G CA 0.025 45.174 45.100 0.082 0.000 0.635 52 G HN 0.182 nan 8.290 nan 0.000 0.495 53 D N -0.003 120.475 120.400 0.130 0.000 2.346 53 D HA 0.538 5.178 4.640 0.001 0.000 0.249 53 D C 0.165 176.530 176.300 0.109 0.000 1.308 53 D CA 0.317 54.417 54.000 0.166 0.000 0.987 53 D CB 1.182 42.036 40.800 0.090 0.000 1.114 53 D HN 0.435 nan 8.370 nan 0.000 0.529 54 L N -0.273 120.956 121.223 0.010 0.000 2.438 54 L HA 0.270 4.611 4.340 0.001 0.000 0.270 54 L C -0.902 175.898 176.870 -0.116 0.000 0.972 54 L CA -0.390 54.376 54.840 -0.123 0.000 0.831 54 L CB 1.902 43.714 42.059 -0.412 0.000 1.273 54 L HN 0.190 nan 8.230 nan 0.000 0.405 55 E N 5.345 125.496 120.200 -0.082 0.000 2.174 55 E HA 0.500 4.851 4.350 0.001 0.000 0.282 55 E C -1.068 175.479 176.600 -0.088 0.000 0.992 55 E CA -0.360 55.999 56.400 -0.068 0.000 0.803 55 E CB 1.596 31.274 29.700 -0.037 0.000 1.090 55 E HN 0.498 nan 8.360 nan 0.000 0.396 56 I N 4.069 124.581 120.570 -0.097 0.000 2.406 56 I HA 0.264 4.435 4.170 0.001 0.000 0.290 56 I C -0.813 175.267 176.117 -0.063 0.000 0.999 56 I CA -0.848 60.389 61.300 -0.105 0.000 1.124 56 I CB 1.092 38.993 38.000 -0.164 0.000 1.289 56 I HN 0.239 nan 8.210 nan 0.000 0.441 57 L N 7.604 128.803 121.223 -0.039 0.000 2.305 57 L HA 0.574 4.915 4.340 0.001 0.000 0.284 57 L C -0.610 176.255 176.870 -0.008 0.000 1.013 57 L CA -0.296 54.531 54.840 -0.021 0.000 0.819 57 L CB 1.466 43.517 42.059 -0.013 0.000 1.227 57 L HN 0.446 nan 8.230 nan 0.000 0.417 58 L N 0.896 122.118 121.223 -0.002 0.000 2.359 58 L HA 0.741 5.081 4.340 0.001 0.000 0.256 58 L C -0.758 176.138 176.870 0.044 0.000 1.026 58 L CA -0.780 54.074 54.840 0.024 0.000 0.828 58 L CB 1.679 43.743 42.059 0.008 0.000 1.406 58 L HN 0.421 nan 8.230 nan 0.000 0.413 59 Q N 0.799 120.658 119.800 0.098 0.000 2.266 59 Q HA 0.687 5.027 4.340 0.001 0.000 0.261 59 Q C -1.147 174.968 176.000 0.191 0.000 0.985 59 Q CA -0.935 54.944 55.803 0.127 0.000 0.873 59 Q CB 2.562 31.384 28.738 0.139 0.000 1.306 59 Q HN 0.556 nan 8.270 nan 0.000 0.447 60 K N 1.465 121.963 120.400 0.163 0.000 2.561 60 K HA 0.133 4.454 4.320 0.001 0.000 0.254 60 K C -1.812 174.915 176.600 0.211 0.000 0.942 60 K CA -0.553 55.847 56.287 0.189 0.000 0.818 60 K CB 1.595 34.150 32.500 0.091 0.000 1.306 60 K HN 0.701 nan 8.250 nan 0.000 0.435 61 W N 5.629 126.985 121.300 0.094 0.000 2.546 61 W HA 0.072 4.733 4.660 0.002 0.000 0.323 61 W C 0.435 176.980 176.519 0.044 0.000 1.272 61 W CA 0.556 57.941 57.345 0.065 0.000 1.404 61 W CB 0.873 30.380 29.460 0.078 0.000 1.411 61 W HN 0.916 nan 8.180 nan 0.000 0.480 62 E N 2.990 123.221 120.200 0.052 0.000 2.066 62 E HA -0.078 4.272 4.350 0.001 0.000 0.207 62 E C 1.447 178.092 176.600 0.075 0.000 0.937 62 E CA 0.544 56.981 56.400 0.062 0.000 0.906 62 E CB 0.215 29.915 29.700 0.001 0.000 0.986 62 E HN 0.488 nan 8.360 nan 0.000 0.490 63 N N -0.340 118.353 118.700 -0.012 0.000 2.093 63 N HA -0.074 4.666 4.740 0.001 0.000 0.191 63 N C 0.143 175.689 175.510 0.060 0.000 1.062 63 N CA 1.289 54.350 53.050 0.019 0.000 0.854 63 N CB 0.163 38.638 38.487 -0.019 0.000 1.043 63 N HN 0.016 nan 8.380 nan 0.000 0.438 64 D N -0.383 119.970 120.400 -0.078 0.000 2.996 64 D HA 0.114 4.755 4.640 0.001 0.000 0.343 64 D C -1.685 174.361 176.300 -0.424 0.000 1.574 64 D CA -0.080 53.918 54.000 -0.004 0.000 0.773 64 D CB 0.312 41.194 40.800 0.135 0.000 1.241 64 D HN 0.366 nan 8.370 nan 0.000 0.469 65 E N -1.350 118.323 120.200 -0.879 0.000 2.372 65 E HA 0.318 4.669 4.350 0.001 0.000 0.279 65 E C -0.990 175.010 176.600 -0.999 0.000 0.946 65 E CA -1.043 54.793 56.400 -0.939 0.000 0.769 65 E CB 0.912 30.356 29.700 -0.426 0.000 1.230 65 E HN -0.006 nan 8.360 nan 0.000 0.442 66 c N 2.891 120.983 118.600 -0.847 0.000 2.573 66 c HA 0.547 5.118 4.570 0.001 0.000 0.369 66 c C 0.595 174.566 174.090 -0.200 0.000 1.205 66 c CA 0.041 56.140 56.329 -0.383 0.000 1.535 66 c CB -2.192 40.224 42.510 -0.157 0.000 2.159 66 c HN 0.595 nan 8.230 nan 0.000 0.558 67 A N 5.995 128.729 122.820 -0.143 0.000 2.327 67 A HA 0.506 4.827 4.320 0.001 0.000 0.283 67 A C -0.205 177.364 177.584 -0.026 0.000 1.127 67 A CA -0.193 51.795 52.037 -0.082 0.000 0.810 67 A CB 0.434 19.392 19.000 -0.071 0.000 1.066 67 A HN 0.894 nan 8.150 nan 0.000 0.492 68 Q N 1.214 120.998 119.800 -0.026 0.000 2.314 68 Q HA 0.368 4.709 4.340 0.001 0.000 0.259 68 Q C -0.899 175.094 176.000 -0.010 0.000 0.951 68 Q CA -0.183 55.614 55.803 -0.010 0.000 0.909 68 Q CB 1.688 30.416 28.738 -0.016 0.000 1.236 68 Q HN 0.645 nan 8.270 nan 0.000 0.444 69 K N 1.943 122.341 120.400 -0.003 0.000 2.259 69 K HA 0.442 4.762 4.320 0.001 0.000 0.249 69 K C -0.863 175.729 176.600 -0.012 0.000 0.942 69 K CA -0.784 55.498 56.287 -0.008 0.000 0.816 69 K CB 2.113 34.611 32.500 -0.003 0.000 1.155 69 K HN 0.193 nan 8.250 nan 0.000 0.428 70 K N 3.280 123.670 120.400 -0.016 0.000 2.394 70 K HA 0.406 4.727 4.320 0.001 0.000 0.260 70 K C -1.091 175.493 176.600 -0.025 0.000 0.967 70 K CA -0.337 55.937 56.287 -0.022 0.000 0.855 70 K CB 0.678 33.167 32.500 -0.019 0.000 1.101 70 K HN 0.491 nan 8.250 nan 0.000 0.433 71 I N 4.969 125.517 120.570 -0.036 0.000 2.648 71 I HA 0.445 4.616 4.170 0.001 0.000 0.304 71 I C -0.384 175.702 176.117 -0.052 0.000 1.009 71 I CA -1.207 60.069 61.300 -0.041 0.000 1.114 71 I CB 1.883 39.852 38.000 -0.051 0.000 1.293 71 I HN 0.594 nan 8.210 nan 0.000 0.449 72 I N 4.093 124.639 120.570 -0.041 0.000 2.465 72 I HA 0.656 4.827 4.170 0.001 0.000 0.291 72 I C -0.812 175.288 176.117 -0.029 0.000 1.014 72 I CA -0.495 60.782 61.300 -0.039 0.000 1.093 72 I CB 1.641 39.632 38.000 -0.016 0.000 1.267 72 I HN 0.656 nan 8.210 nan 0.000 0.431 73 A N 6.382 129.173 122.820 -0.048 0.000 2.256 73 A HA 0.543 4.863 4.320 0.001 0.000 0.317 73 A C -0.567 177.118 177.584 0.168 0.000 1.318 73 A CA -0.523 51.521 52.037 0.010 0.000 0.894 73 A CB 0.382 19.290 19.000 -0.153 0.000 1.165 73 A HN 0.804 nan 8.150 nan 0.000 0.525 74 E N 1.915 122.223 120.200 0.180 0.000 2.338 74 E HA 0.315 4.666 4.350 0.001 0.000 0.272 74 E C 0.223 176.956 176.600 0.223 0.000 1.029 74 E CA -0.317 56.188 56.400 0.174 0.000 0.872 74 E CB 0.929 30.676 29.700 0.080 0.000 1.015 74 E HN 0.713 nan 8.360 nan 0.000 0.417 75 K N 0.789 121.267 120.400 0.130 0.000 2.149 75 K HA 0.384 4.705 4.320 0.001 0.000 0.245 75 K C 0.144 176.621 176.600 -0.205 0.000 1.024 75 K CA -0.567 55.581 56.287 -0.232 0.000 0.899 75 K CB 0.694 33.076 32.500 -0.197 0.000 1.038 75 K HN 0.562 nan 8.250 nan 0.000 0.496 76 T N -2.861 111.509 114.554 -0.308 0.000 2.626 76 T HA 0.309 4.659 4.350 0.001 0.000 0.279 76 T C 0.605 175.211 174.700 -0.158 0.000 0.983 76 T CA -1.052 60.942 62.100 -0.177 0.000 1.059 76 T CB 0.913 69.691 68.868 -0.151 0.000 1.396 76 T HN 0.528 nan 8.240 nan 0.000 0.519 77 K N -0.409 119.928 120.400 -0.106 0.000 2.147 77 K HA 0.064 4.385 4.320 0.001 0.000 0.205 77 K C 0.178 176.724 176.600 -0.090 0.000 1.049 77 K CA 1.038 57.277 56.287 -0.080 0.000 0.936 77 K CB -0.515 31.953 32.500 -0.053 0.000 0.722 77 K HN 0.417 nan 8.250 nan 0.000 0.446 78 I N 2.601 123.105 120.570 -0.110 0.000 2.342 78 I HA 0.047 4.218 4.170 0.001 0.000 0.291 78 I C -1.508 174.507 176.117 -0.170 0.000 1.010 78 I CA -2.278 58.962 61.300 -0.101 0.000 1.308 78 I CB 1.226 39.182 38.000 -0.073 0.000 1.400 78 I HN -0.091 nan 8.210 nan 0.000 0.488 79 P HA -0.111 nan 4.420 nan 0.000 0.228 79 P C 0.784 178.006 177.300 -0.131 0.000 1.151 79 P CA 0.834 63.843 63.100 -0.151 0.000 0.770 79 P CB 0.391 32.067 31.700 -0.041 0.000 0.786 80 A N -0.734 122.045 122.820 -0.069 0.000 2.303 80 A HA 0.285 4.606 4.320 0.001 0.000 0.217 80 A C 0.842 178.470 177.584 0.075 0.000 1.205 80 A CA 0.134 52.208 52.037 0.063 0.000 0.875 80 A CB 0.182 19.224 19.000 0.070 0.000 0.910 80 A HN 0.039 nan 8.150 nan 0.000 0.501 81 V N 0.385 120.228 119.914 -0.119 0.000 2.483 81 V HA 0.613 4.733 4.120 0.001 0.000 0.295 81 V C -0.981 174.954 176.094 -0.265 0.000 1.035 81 V CA -0.387 61.879 62.300 -0.055 0.000 0.896 81 V CB 1.060 32.852 31.823 -0.051 0.000 0.986 81 V HN 0.316 nan 8.190 nan 0.000 0.447 82 F N 2.361 122.304 119.950 -0.011 0.000 2.588 82 F HA 0.605 5.131 4.527 -0.003 0.000 0.310 82 F C 0.174 175.963 175.800 -0.018 0.000 1.082 82 F CA -0.918 57.070 58.000 -0.020 0.000 0.929 82 F CB 2.134 41.110 39.000 -0.041 0.000 1.254 82 F HN 0.264 nan 8.300 nan 0.000 0.455 83 K N 3.584 124.084 120.400 0.167 0.000 2.156 83 K HA 0.810 5.131 4.320 0.001 0.000 0.254 83 K C -1.120 175.528 176.600 0.080 0.000 0.950 83 K CA -0.832 55.510 56.287 0.091 0.000 0.849 83 K CB 2.415 34.944 32.500 0.048 0.000 1.100 83 K HN 0.624 nan 8.250 nan 0.000 0.434 84 I N -1.212 119.387 120.570 0.048 0.000 2.534 84 I HA 0.296 4.467 4.170 0.001 0.000 0.288 84 I C -0.919 175.210 176.117 0.020 0.000 1.077 84 I CA -0.812 60.504 61.300 0.026 0.000 1.051 84 I CB 1.952 39.956 38.000 0.006 0.000 1.234 84 I HN 0.406 nan 8.210 nan 0.000 0.425 85 D N 5.250 125.660 120.400 0.016 0.000 2.896 85 D HA 0.608 5.249 4.640 0.001 0.000 0.240 85 D C 0.200 176.505 176.300 0.008 0.000 1.193 85 D CA 0.125 54.132 54.000 0.012 0.000 0.983 85 D CB 0.711 41.518 40.800 0.011 0.000 1.074 85 D HN 0.780 nan 8.370 nan 0.000 0.496 86 A N 1.931 124.756 122.820 0.008 0.000 2.677 86 A HA 0.356 4.677 4.320 0.001 0.000 0.197 86 A C -0.278 177.310 177.584 0.008 0.000 1.471 86 A CA -0.392 51.648 52.037 0.005 0.000 1.527 86 A CB 0.091 19.090 19.000 -0.002 0.000 1.695 86 A HN 0.260 nan 8.150 nan 0.000 0.557 87 L N 2.469 123.697 121.223 0.008 0.000 2.418 87 L HA 0.066 4.407 4.340 0.001 0.000 0.274 87 L C 0.820 177.700 176.870 0.017 0.000 1.135 87 L CA 1.063 55.911 54.840 0.012 0.000 0.870 87 L CB -0.405 41.661 42.059 0.012 0.000 1.154 87 L HN 0.959 nan 8.230 nan 0.000 0.462 88 N N 2.363 121.073 118.700 0.016 0.000 2.438 88 N HA -0.377 4.363 4.740 0.001 0.000 0.146 88 N C 0.157 175.679 175.510 0.019 0.000 0.176 88 N CA 2.144 55.205 53.050 0.017 0.000 1.822 88 N CB -0.684 37.815 38.487 0.019 0.000 1.048 88 N HN 0.723 nan 8.380 nan 0.000 0.624 89 E N 1.427 121.641 120.200 0.023 0.000 3.136 89 E HA 0.169 4.519 4.350 0.001 0.000 0.271 89 E C 0.394 177.011 176.600 0.027 0.000 1.454 89 E CA 0.534 56.951 56.400 0.027 0.000 1.194 89 E CB 0.142 29.863 29.700 0.036 0.000 1.175 89 E HN 0.626 nan 8.360 nan 0.000 0.726 90 N N -1.523 117.196 118.700 0.032 0.000 1.963 90 N HA 0.070 4.811 4.740 0.001 0.000 0.244 90 N C -0.792 174.745 175.510 0.044 0.000 1.288 90 N CA -0.155 52.914 53.050 0.033 0.000 0.800 90 N CB 0.345 38.848 38.487 0.026 0.000 1.293 90 N HN 0.037 nan 8.380 nan 0.000 0.483 91 K N 0.811 121.241 120.400 0.051 0.000 2.156 91 K HA 0.631 4.952 4.320 0.001 0.000 0.271 91 K C -1.133 175.521 176.600 0.090 0.000 0.995 91 K CA -0.670 55.657 56.287 0.066 0.000 0.890 91 K CB 2.513 35.045 32.500 0.054 0.000 1.073 91 K HN -0.187 nan 8.250 nan 0.000 0.454 92 V N 4.967 124.953 119.914 0.119 0.000 2.444 92 V HA 0.347 4.467 4.120 0.001 0.000 0.294 92 V C -1.109 175.095 176.094 0.183 0.000 1.022 92 V CA -0.900 61.480 62.300 0.132 0.000 0.850 92 V CB 1.302 33.148 31.823 0.038 0.000 0.992 92 V HN 0.527 nan 8.190 nan 0.000 0.426 93 L N 5.675 127.007 121.223 0.181 0.000 2.341 93 L HA 0.618 4.959 4.340 0.001 0.000 0.278 93 L C -0.210 176.771 176.870 0.186 0.000 1.005 93 L CA -0.457 54.483 54.840 0.165 0.000 0.818 93 L CB 2.029 44.157 42.059 0.114 0.000 1.259 93 L HN 0.348 nan 8.230 nan 0.000 0.418 94 V N 4.531 124.546 119.914 0.168 0.000 2.348 94 V HA 0.223 4.344 4.120 0.001 0.000 0.270 94 V C 1.177 177.330 176.094 0.098 0.000 1.037 94 V CA -0.339 62.043 62.300 0.137 0.000 0.872 94 V CB 1.001 32.892 31.823 0.115 0.000 1.002 94 V HN 0.688 nan 8.190 nan 0.000 0.464 95 L N 2.102 123.384 121.223 0.098 0.000 2.068 95 L HA 0.253 4.594 4.340 0.001 0.000 0.204 95 L C 0.705 177.612 176.870 0.062 0.000 1.076 95 L CA 1.107 55.993 54.840 0.077 0.000 0.753 95 L CB -0.022 42.089 42.059 0.086 0.000 0.910 95 L HN 0.654 nan 8.230 nan 0.000 0.439 96 D N -2.175 118.259 120.400 0.057 0.000 2.653 96 D HA 0.443 5.084 4.640 0.001 0.000 0.258 96 D C -1.171 175.069 176.300 -0.100 0.000 1.252 96 D CA -0.151 53.868 54.000 0.032 0.000 0.777 96 D CB 2.194 43.090 40.800 0.160 0.000 1.339 96 D HN -0.123 nan 8.370 nan 0.000 0.422 97 T N 0.108 114.475 114.554 -0.313 0.000 3.230 97 T HA 0.305 4.656 4.350 0.001 0.000 0.390 97 T C -1.495 172.745 174.700 -0.767 0.000 1.761 97 T CA -0.312 61.378 62.100 -0.684 0.000 1.129 97 T CB 0.684 69.219 68.868 -0.554 0.000 1.583 97 T HN 0.419 nan 8.240 nan 0.000 0.480 98 D N 2.401 122.323 120.400 -0.796 0.000 2.395 98 D HA 0.155 4.795 4.640 0.001 0.000 0.213 98 D C 0.915 177.156 176.300 -0.097 0.000 1.110 98 D CA -0.030 53.757 54.000 -0.355 0.000 0.835 98 D CB -0.322 40.405 40.800 -0.121 0.000 0.965 98 D HN 0.684 nan 8.370 nan 0.000 0.505 99 Y N 0.622 120.909 120.300 -0.021 0.000 3.300 99 Y HA -0.429 4.121 4.550 0.000 0.000 0.453 99 Y C 1.820 177.762 175.900 0.070 0.000 1.180 99 Y CA 2.039 60.196 58.100 0.095 0.000 2.522 99 Y CB -1.587 36.908 38.460 0.058 0.000 0.854 99 Y HN 0.398 nan 8.280 nan 0.000 0.511 100 K N 0.123 120.618 120.400 0.159 0.000 2.334 100 K HA 0.232 4.553 4.320 0.001 0.000 0.195 100 K C 1.489 178.110 176.600 0.036 0.000 1.045 100 K CA 1.091 57.414 56.287 0.061 0.000 1.004 100 K CB 0.319 32.858 32.500 0.066 0.000 0.837 100 K HN 0.338 nan 8.250 nan 0.000 0.510 101 K N -0.229 120.244 120.400 0.121 0.000 2.354 101 K HA 0.139 4.460 4.320 0.001 0.000 0.210 101 K C -0.013 176.838 176.600 0.419 0.000 1.184 101 K CA 0.149 56.567 56.287 0.218 0.000 0.880 101 K CB 0.374 33.049 32.500 0.292 0.000 1.328 101 K HN 0.120 nan 8.250 nan 0.000 0.466 102 Y N -0.630 119.868 120.300 0.330 0.000 2.662 102 Y HA 0.770 5.321 4.550 0.002 0.000 0.335 102 Y C -1.154 174.876 175.900 0.217 0.000 1.066 102 Y CA -1.664 56.648 58.100 0.352 0.000 1.116 102 Y CB 1.200 39.752 38.460 0.153 0.000 1.308 102 Y HN -0.095 nan 8.280 nan 0.000 0.502 103 L N 2.015 123.250 121.223 0.019 0.000 2.641 103 L HA 0.557 4.898 4.340 0.001 0.000 0.261 103 L C -2.278 174.564 176.870 -0.047 0.000 0.926 103 L CA -0.573 54.115 54.840 -0.253 0.000 0.917 103 L CB 1.797 43.376 42.059 -0.801 0.000 1.361 103 L HN 0.780 nan 8.230 nan 0.000 0.417 104 L N 5.420 126.678 121.223 0.057 0.000 2.333 104 L HA 0.648 4.989 4.340 0.001 0.000 0.280 104 L C -0.747 176.198 176.870 0.125 0.000 1.004 104 L CA -0.575 54.319 54.840 0.091 0.000 0.820 104 L CB 1.445 43.638 42.059 0.224 0.000 1.247 104 L HN 0.552 nan 8.230 nan 0.000 0.416 105 F N 0.976 120.926 119.950 0.000 0.000 2.640 105 F HA 0.904 5.434 4.527 0.004 0.000 0.324 105 F C -0.875 174.950 175.800 0.042 0.000 1.077 105 F CA -1.300 56.697 58.000 -0.005 0.000 0.965 105 F CB 1.614 40.569 39.000 -0.074 0.000 1.351 105 F HN 0.340 nan 8.300 nan 0.000 0.487 106 c N 2.445 121.200 118.600 0.259 0.000 2.701 106 c HA 0.620 5.191 4.570 0.001 0.000 0.336 106 c C -0.433 173.803 174.090 0.245 0.000 1.123 106 c CA -0.834 55.563 56.329 0.113 0.000 1.326 106 c CB 1.388 43.929 42.510 0.052 0.000 1.833 106 c HN 0.892 nan 8.230 nan 0.000 0.473 107 M N 2.519 122.250 119.600 0.218 0.000 2.314 107 M HA 0.502 4.983 4.480 0.001 0.000 0.342 107 M C -0.164 176.192 176.300 0.094 0.000 1.171 107 M CA 0.246 55.651 55.300 0.175 0.000 1.098 107 M CB 1.363 34.066 32.600 0.172 0.000 1.559 107 M HN 0.757 nan 8.290 nan 0.000 0.459 108 E N 1.875 122.119 120.200 0.073 0.000 2.321 108 E HA 0.237 4.588 4.350 0.001 0.000 0.278 108 E C -1.674 174.949 176.600 0.038 0.000 0.902 108 E CA -0.756 55.672 56.400 0.046 0.000 0.758 108 E CB 1.709 31.434 29.700 0.042 0.000 1.213 108 E HN 0.638 nan 8.360 nan 0.000 0.426 109 N N 1.902 120.619 118.700 0.028 0.000 2.479 109 N HA 0.122 4.862 4.740 0.001 0.000 0.285 109 N C 0.212 175.734 175.510 0.019 0.000 1.075 109 N CA 0.122 53.186 53.050 0.024 0.000 0.967 109 N CB 1.661 40.160 38.487 0.020 0.000 1.137 109 N HN 0.446 nan 8.380 nan 0.000 0.472 110 S N 2.661 118.372 115.700 0.018 0.000 2.343 110 S HA -0.120 4.351 4.470 0.001 0.000 0.219 110 S C 1.775 176.382 174.600 0.011 0.000 1.033 110 S CA 1.483 59.691 58.200 0.014 0.000 1.014 110 S CB -0.270 62.938 63.200 0.013 0.000 0.915 110 S HN 0.769 nan 8.310 nan 0.000 0.435 111 A N 1.637 124.464 122.820 0.011 0.000 1.898 111 A HA -0.028 4.293 4.320 0.001 0.000 0.214 111 A C 1.274 178.863 177.584 0.009 0.000 1.183 111 A CA 0.993 53.035 52.037 0.009 0.000 0.622 111 A CB -0.255 18.751 19.000 0.009 0.000 0.824 111 A HN 0.676 nan 8.150 nan 0.000 0.444 112 E N -0.251 119.955 120.200 0.011 0.000 3.170 112 E HA 0.237 4.587 4.350 0.001 0.000 0.212 112 E C -2.218 174.389 176.600 0.011 0.000 1.143 112 E CA -1.760 54.646 56.400 0.011 0.000 1.139 112 E CB 0.878 30.585 29.700 0.012 0.000 1.346 112 E HN 0.311 nan 8.360 nan 0.000 0.432 113 P HA -0.191 nan 4.420 nan 0.000 0.215 113 P C 0.879 178.180 177.300 0.002 0.000 1.157 113 P CA 1.145 64.249 63.100 0.007 0.000 0.859 113 P CB 0.351 32.054 31.700 0.005 0.000 0.786 114 E N 0.289 120.490 120.200 0.000 0.000 2.204 114 E HA -0.165 4.186 4.350 0.001 0.000 0.195 114 E C 1.880 178.484 176.600 0.006 0.000 0.990 114 E CA 1.108 57.506 56.400 -0.004 0.000 0.821 114 E CB -0.511 29.190 29.700 0.001 0.000 0.750 114 E HN 0.451 nan 8.360 nan 0.000 0.477 115 Q N -0.301 119.507 119.800 0.013 0.000 2.403 115 Q HA 0.145 4.485 4.340 0.001 0.000 0.203 115 Q C 0.025 176.036 176.000 0.018 0.000 0.932 115 Q CA 0.156 55.971 55.803 0.020 0.000 0.945 115 Q CB 0.819 29.568 28.738 0.019 0.000 1.045 115 Q HN -0.131 nan 8.270 nan 0.000 0.511 116 S N 0.481 116.189 115.700 0.013 0.000 2.605 116 S HA 0.314 4.785 4.470 0.001 0.000 0.142 116 S C -1.682 172.926 174.600 0.013 0.000 1.452 116 S CA -0.521 57.688 58.200 0.015 0.000 1.240 116 S CB 0.312 63.524 63.200 0.019 0.000 1.538 116 S HN 0.147 nan 8.310 nan 0.000 0.394 117 L N 2.803 124.028 121.223 0.002 0.000 2.372 117 L HA 0.791 5.132 4.340 0.001 0.000 0.274 117 L C -1.204 175.660 176.870 -0.009 0.000 0.988 117 L CA -0.387 54.451 54.840 -0.004 0.000 0.833 117 L CB 1.454 43.497 42.059 -0.026 0.000 1.236 117 L HN 0.206 nan 8.230 nan 0.000 0.410 118 V N 4.008 123.924 119.914 0.003 0.000 2.735 118 V HA 0.666 4.786 4.120 0.001 0.000 0.310 118 V C -0.648 175.417 176.094 -0.049 0.000 1.061 118 V CA -0.495 61.798 62.300 -0.011 0.000 0.913 118 V CB 1.899 33.727 31.823 0.009 0.000 1.005 118 V HN 0.898 nan 8.190 nan 0.000 0.428 119 c N 3.335 121.889 118.600 -0.077 0.000 2.898 119 c HA 0.756 5.327 4.570 0.001 0.000 0.304 119 c C -0.409 173.570 174.090 -0.185 0.000 1.237 119 c CA -0.774 55.465 56.329 -0.149 0.000 1.529 119 c CB 1.970 44.489 42.510 0.014 0.000 2.021 119 c HN 0.928 nan 8.230 nan 0.000 0.474 120 Q N -0.114 119.340 119.800 -0.577 0.000 2.456 120 Q HA 0.538 4.879 4.340 0.001 0.000 0.283 120 Q C -1.401 174.166 176.000 -0.722 0.000 1.084 120 Q CA -0.446 54.981 55.803 -0.627 0.000 0.801 120 Q CB 2.445 30.776 28.738 -0.678 0.000 1.434 120 Q HN 0.825 nan 8.270 nan 0.000 0.419 121 C N 3.181 121.988 119.300 -0.822 0.000 2.294 121 C HA 0.561 5.022 4.460 0.001 0.000 0.319 121 C C -0.743 174.134 174.990 -0.190 0.000 1.164 121 C CA -0.429 58.208 59.018 -0.634 0.000 1.497 121 C CB -1.067 26.101 27.740 -0.954 0.000 2.061 121 C HN 0.640 nan 8.230 nan 0.000 0.438 122 L N 6.846 128.041 121.223 -0.047 0.000 2.312 122 L HA 0.707 5.048 4.340 0.001 0.000 0.281 122 L C 0.197 177.310 176.870 0.405 0.000 1.070 122 L CA -0.321 54.604 54.840 0.141 0.000 0.805 122 L CB 1.332 43.318 42.059 -0.121 0.000 1.174 122 L HN 0.585 nan 8.230 nan 0.000 0.434 123 V N 0.252 120.515 119.914 0.582 0.000 2.864 123 V HA 0.531 4.652 4.120 0.001 0.000 0.314 123 V C 0.739 177.150 176.094 0.528 0.000 1.073 123 V CA -0.999 61.633 62.300 0.554 0.000 0.956 123 V CB 2.226 34.218 31.823 0.281 0.000 1.023 123 V HN 0.653 nan 8.190 nan 0.000 0.435 124 R N 1.053 121.679 120.500 0.210 0.000 2.115 124 R HA 0.097 4.437 4.340 0.001 0.000 0.226 124 R C 0.923 177.281 176.300 0.096 0.000 1.100 124 R CA 1.395 57.464 56.100 -0.052 0.000 0.980 124 R CB -0.257 29.911 30.300 -0.221 0.000 0.875 124 R HN 1.004 nan 8.270 nan 0.000 0.445 125 T N -1.143 113.403 114.554 -0.013 0.000 2.908 125 T HA 0.392 4.743 4.350 0.001 0.000 0.290 125 T C -2.694 171.674 174.700 -0.554 0.000 1.034 125 T CA -2.143 59.837 62.100 -0.200 0.000 1.010 125 T CB 3.007 71.811 68.868 -0.107 0.000 1.068 125 T HN -0.113 nan 8.240 nan 0.000 0.481 126 P HA 0.303 nan 4.420 nan 0.000 0.235 126 P C -0.775 176.331 177.300 -0.324 0.000 1.765 126 P CA 0.015 62.660 63.100 -0.759 0.000 1.034 126 P CB -0.326 31.003 31.700 -0.618 0.000 1.984 127 E N -0.067 119.997 120.200 -0.226 0.000 2.356 127 E HA 0.316 4.667 4.350 0.001 0.000 0.275 127 E C -0.745 175.817 176.600 -0.063 0.000 0.904 127 E CA -1.290 55.042 56.400 -0.112 0.000 0.757 127 E CB 2.444 32.096 29.700 -0.080 0.000 1.232 127 E HN -0.114 nan 8.360 nan 0.000 0.442 128 V N 2.394 122.287 119.914 -0.036 0.000 2.387 128 V HA 0.024 4.145 4.120 0.001 0.000 0.260 128 V C -0.139 175.951 176.094 -0.007 0.000 1.054 128 V CA 0.036 62.329 62.300 -0.011 0.000 0.967 128 V CB 0.371 32.190 31.823 -0.006 0.000 1.036 128 V HN 0.572 nan 8.190 nan 0.000 0.481 129 D N 4.151 124.553 120.400 0.002 0.000 2.380 129 D HA 0.132 4.773 4.640 0.001 0.000 0.230 129 D C 0.751 177.045 176.300 -0.010 0.000 1.154 129 D CA -0.307 53.695 54.000 0.004 0.000 0.859 129 D CB 1.394 42.211 40.800 0.027 0.000 1.045 129 D HN 0.473 nan 8.370 nan 0.000 0.495 130 D N 2.964 123.356 120.400 -0.013 0.000 2.144 130 D HA -0.156 4.485 4.640 0.001 0.000 0.199 130 D C 1.346 177.624 176.300 -0.038 0.000 0.984 130 D CA 1.136 55.126 54.000 -0.018 0.000 0.834 130 D CB 0.393 41.185 40.800 -0.013 0.000 0.955 130 D HN 0.608 nan 8.370 nan 0.000 0.465 131 E N 0.714 120.882 120.200 -0.053 0.000 2.150 131 E HA -0.061 4.290 4.350 0.001 0.000 0.193 131 E C 2.050 178.532 176.600 -0.196 0.000 0.985 131 E CA 0.987 57.330 56.400 -0.095 0.000 0.814 131 E CB -0.016 29.640 29.700 -0.075 0.000 0.752 131 E HN 0.197 nan 8.360 nan 0.000 0.466 132 A N 0.736 123.427 122.820 -0.215 0.000 1.929 132 A HA -0.069 4.251 4.320 0.001 0.000 0.216 132 A C 2.108 179.616 177.584 -0.127 0.000 1.176 132 A CA 0.785 52.622 52.037 -0.332 0.000 0.628 132 A CB -0.436 18.466 19.000 -0.162 0.000 0.816 132 A HN 0.146 nan 8.150 nan 0.000 0.444 133 L N -0.787 120.414 121.223 -0.037 0.000 2.275 133 L HA -0.124 4.217 4.340 0.001 0.000 0.215 133 L C 2.534 179.447 176.870 0.072 0.000 1.119 133 L CA 1.409 56.285 54.840 0.060 0.000 0.790 133 L CB -0.224 41.859 42.059 0.040 0.000 0.919 133 L HN 0.569 nan 8.230 nan 0.000 0.443 134 E N 0.357 120.555 120.200 -0.004 0.000 2.051 134 E HA -0.173 4.178 4.350 0.001 0.000 0.189 134 E C 2.052 178.638 176.600 -0.024 0.000 0.979 134 E CA 0.688 57.077 56.400 -0.017 0.000 0.803 134 E CB 0.229 29.907 29.700 -0.036 0.000 0.761 134 E HN 0.351 nan 8.360 nan 0.000 0.451 135 K N -0.104 120.261 120.400 -0.058 0.000 2.147 135 K HA -0.142 4.179 4.320 0.001 0.000 0.205 135 K C 1.982 178.603 176.600 0.035 0.000 1.049 135 K CA 0.973 57.230 56.287 -0.050 0.000 0.936 135 K CB -0.192 32.210 32.500 -0.163 0.000 0.722 135 K HN 0.123 nan 8.250 nan 0.000 0.446 136 F N 2.802 122.694 119.950 -0.096 0.000 2.060 136 F HA -0.177 4.350 4.527 0.001 0.000 0.295 136 F C 1.700 177.464 175.800 -0.060 0.000 1.120 136 F CA 1.512 59.472 58.000 -0.066 0.000 1.205 136 F CB -0.357 38.606 39.000 -0.062 0.000 0.986 136 F HN -0.021 nan 8.300 nan 0.000 0.470 137 D N 0.518 120.844 120.400 -0.124 0.000 2.158 137 D HA -0.188 4.453 4.640 0.001 0.000 0.197 137 D C 2.207 178.395 176.300 -0.187 0.000 0.995 137 D CA 1.322 55.196 54.000 -0.209 0.000 0.846 137 D CB -0.253 40.498 40.800 -0.080 0.000 0.941 137 D HN 0.362 nan 8.370 nan 0.000 0.456 138 K N 0.502 120.833 120.400 -0.115 0.000 1.973 138 K HA -0.045 4.276 4.320 0.001 0.000 0.212 138 K C 2.100 178.635 176.600 -0.108 0.000 1.047 138 K CA 1.253 57.487 56.287 -0.088 0.000 0.937 138 K CB -0.199 32.272 32.500 -0.049 0.000 0.721 138 K HN 0.011 nan 8.250 nan 0.000 0.440 139 A N 0.507 123.263 122.820 -0.107 0.000 2.186 139 A HA -0.113 4.207 4.320 0.001 0.000 0.219 139 A C 1.709 179.191 177.584 -0.170 0.000 1.159 139 A CA 1.246 53.222 52.037 -0.101 0.000 0.680 139 A CB -0.197 18.774 19.000 -0.049 0.000 0.787 139 A HN 0.150 nan 8.150 nan 0.000 0.467 140 L N -1.540 119.524 121.223 -0.264 0.000 2.616 140 L HA 0.195 4.535 4.340 0.001 0.000 0.229 140 L C 1.935 178.684 176.870 -0.202 0.000 1.110 140 L CA 0.834 55.496 54.840 -0.296 0.000 0.884 140 L CB -0.121 41.640 42.059 -0.496 0.000 1.115 140 L HN 0.232 nan 8.230 nan 0.000 0.481 141 K N -0.192 120.115 120.400 -0.156 0.000 2.103 141 K HA -0.115 4.206 4.320 0.001 0.000 0.207 141 K C 1.831 178.374 176.600 -0.094 0.000 1.048 141 K CA 1.465 57.685 56.287 -0.112 0.000 0.930 141 K CB -0.080 32.370 32.500 -0.083 0.000 0.716 141 K HN 0.329 nan 8.250 nan 0.000 0.444 142 A N 0.535 123.301 122.820 -0.090 0.000 2.218 142 A HA 0.137 4.458 4.320 0.001 0.000 0.209 142 A C 0.684 178.219 177.584 -0.082 0.000 1.168 142 A CA 0.132 52.126 52.037 -0.073 0.000 0.804 142 A CB -0.008 18.958 19.000 -0.057 0.000 0.834 142 A HN 0.072 nan 8.150 nan 0.000 0.482 143 L N 0.460 121.617 121.223 -0.110 0.000 2.360 143 L HA 0.340 4.681 4.340 0.001 0.000 0.271 143 L C -1.992 174.789 176.870 -0.149 0.000 1.057 143 L CA -2.093 52.675 54.840 -0.119 0.000 0.803 143 L CB 1.120 43.099 42.059 -0.133 0.000 1.207 143 L HN 0.024 nan 8.230 nan 0.000 0.445 144 P HA 0.153 nan 4.420 nan 0.000 0.231 144 P C -0.882 176.153 177.300 -0.441 0.000 1.811 144 P CA -0.178 62.768 63.100 -0.256 0.000 1.051 144 P CB 0.280 31.870 31.700 -0.183 0.000 1.951 145 M N 1.823 121.198 119.600 -0.376 0.000 2.314 145 M HA 0.240 4.721 4.480 0.001 0.000 0.342 145 M C 1.050 177.122 176.300 -0.380 0.000 1.171 145 M CA -0.292 54.804 55.300 -0.341 0.000 1.098 145 M CB 0.596 33.078 32.600 -0.197 0.000 1.559 145 M HN 0.247 nan 8.290 nan 0.000 0.459 146 H N 1.099 120.149 119.070 -0.035 0.000 3.170 146 H HA 0.491 5.048 4.556 0.001 0.000 0.264 146 H C -0.475 174.838 175.328 -0.026 0.000 1.113 146 H CA 0.113 56.144 56.048 -0.029 0.000 1.194 146 H CB 1.590 31.339 29.762 -0.022 0.000 1.553 146 H HN 0.578 nan 8.280 nan 0.000 0.538 147 I N 0.537 121.149 120.570 0.069 0.000 2.752 147 I HA 0.413 4.584 4.170 0.001 0.000 0.295 147 I C -1.309 174.813 176.117 0.009 0.000 1.219 147 I CA -0.899 60.422 61.300 0.035 0.000 1.030 147 I CB 2.558 40.578 38.000 0.034 0.000 1.259 147 I HN -0.099 nan 8.210 nan 0.000 0.423 148 R N 7.793 128.293 120.500 -0.001 0.000 2.515 148 R HA 0.630 4.971 4.340 0.001 0.000 0.291 148 R C -2.230 174.048 176.300 -0.036 0.000 1.046 148 R CA -0.568 55.533 56.100 0.002 0.000 0.914 148 R CB 1.451 31.753 30.300 0.003 0.000 1.191 148 R HN 0.663 nan 8.270 nan 0.000 0.435 149 L N 1.934 123.115 121.223 -0.070 0.000 2.330 149 L HA 0.644 4.985 4.340 0.001 0.000 0.271 149 L C -0.167 176.511 176.870 -0.320 0.000 1.013 149 L CA -0.927 53.779 54.840 -0.224 0.000 0.816 149 L CB 2.095 43.989 42.059 -0.274 0.000 1.287 149 L HN 0.581 nan 8.230 nan 0.000 0.435 150 S N 0.757 116.168 115.700 -0.481 0.000 2.546 150 S HA 0.790 5.261 4.470 0.001 0.000 0.274 150 S C -1.334 172.933 174.600 -0.555 0.000 1.121 150 S CA -0.421 57.556 58.200 -0.372 0.000 0.887 150 S CB 1.121 64.240 63.200 -0.136 0.000 1.094 150 S HN 0.309 nan 8.310 nan 0.000 0.474 151 F N 3.100 123.102 119.950 0.086 0.000 2.561 151 F HA 0.505 5.033 4.527 0.001 0.000 0.321 151 F C 0.756 176.559 175.800 0.005 0.000 1.065 151 F CA -0.931 57.110 58.000 0.069 0.000 0.934 151 F CB 1.543 40.620 39.000 0.128 0.000 1.215 151 F HN 0.710 nan 8.300 nan 0.000 0.471 152 N N 1.344 120.153 118.700 0.182 0.000 2.482 152 N HA 0.362 5.103 4.740 0.001 0.000 0.279 152 N C -2.516 173.003 175.510 0.016 0.000 1.182 152 N CA -1.674 51.417 53.050 0.068 0.000 0.969 152 N CB 1.898 40.410 38.487 0.043 0.000 1.201 152 N HN 0.130 nan 8.380 nan 0.000 0.523 153 P HA -0.230 nan 4.420 nan 0.000 0.215 153 P C 1.614 178.873 177.300 -0.067 0.000 1.163 153 P CA 2.594 65.654 63.100 -0.067 0.000 0.894 153 P CB -0.204 31.459 31.700 -0.060 0.000 0.791 154 T N -2.924 111.607 114.554 -0.039 0.000 2.788 154 T HA -0.228 4.123 4.350 0.001 0.000 0.268 154 T C 1.857 176.526 174.700 -0.052 0.000 1.044 154 T CA 1.271 63.351 62.100 -0.033 0.000 1.139 154 T CB -1.102 67.757 68.868 -0.014 0.000 0.867 154 T HN 0.220 nan 8.240 nan 0.000 0.454 155 Q N 0.708 120.474 119.800 -0.057 0.000 2.119 155 Q HA 0.118 4.459 4.340 0.001 0.000 0.201 155 Q C 2.526 178.329 176.000 -0.327 0.000 0.972 155 Q CA 1.185 56.920 55.803 -0.113 0.000 0.847 155 Q CB -0.450 28.284 28.738 -0.007 0.000 0.903 155 Q HN 0.512 nan 8.270 nan 0.000 0.433 156 L N 0.867 121.901 121.223 -0.316 0.000 2.127 156 L HA -0.183 4.158 4.340 0.001 0.000 0.211 156 L C 1.949 178.768 176.870 -0.084 0.000 1.089 156 L CA 0.848 55.474 54.840 -0.357 0.000 0.757 156 L CB -0.299 41.663 42.059 -0.161 0.000 0.899 156 L HN 0.216 nan 8.230 nan 0.000 0.434 157 E N -0.228 119.951 120.200 -0.035 0.000 2.502 157 E HA 0.011 4.362 4.350 0.001 0.000 0.194 157 E C 0.214 176.816 176.600 0.003 0.000 1.062 157 E CA 0.243 56.670 56.400 0.045 0.000 0.867 157 E CB 0.177 29.896 29.700 0.033 0.000 0.888 157 E HN 0.350 nan 8.360 nan 0.000 0.510 158 E N 1.049 121.222 120.200 -0.045 0.000 2.266 158 E HA 0.119 4.470 4.350 0.001 0.000 0.277 158 E C -0.404 176.188 176.600 -0.014 0.000 1.018 158 E CA -0.224 56.162 56.400 -0.023 0.000 0.840 158 E CB 0.769 30.454 29.700 -0.026 0.000 1.082 158 E HN -0.056 nan 8.360 nan 0.000 0.395 159 Q N 1.375 121.176 119.800 0.002 0.000 2.311 159 Q HA 0.039 4.380 4.340 0.001 0.000 0.272 159 Q C -0.024 175.963 176.000 -0.022 0.000 1.012 159 Q CA 0.130 55.931 55.803 -0.004 0.000 0.891 159 Q CB 0.381 29.120 28.738 0.002 0.000 1.201 159 Q HN 0.781 nan 8.270 nan 0.000 0.391 160 c N 2.665 121.174 118.600 -0.151 0.000 4.326 160 c HA -0.167 4.403 4.570 0.001 0.000 0.284 160 c C -0.097 173.628 174.090 -0.607 0.000 1.419 160 c CA 0.466 56.551 56.329 -0.407 0.000 1.920 160 c CB -2.699 39.906 42.510 0.158 0.000 1.306 160 c HN 1.097 nan 8.230 nan 0.000 0.786 161 H N -2.824 115.865 119.070 -0.634 0.000 2.677 161 H HA -0.157 4.400 4.556 0.002 0.000 0.321 161 H C 0.135 175.318 175.328 -0.241 0.000 1.171 161 H CA 1.268 57.003 56.048 -0.521 0.000 1.139 161 H CB -1.413 27.767 29.762 -0.970 0.000 1.515 161 H HN 0.586 nan 8.280 nan 0.000 0.423 162 I N 0.000 120.561 120.570 -0.015 0.000 2.984 162 I HA 0.000 4.171 4.170 0.001 0.000 0.288 162 I CA 0.000 61.310 61.300 0.018 0.000 1.566 162 I CB 0.000 38.047 38.000 0.079 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494