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 1ixx_1_C DATA FIRST_RESID 1 DATA SEQUENCE DcLSGWSSYE GHcYKAFEKY KTWEDAERVc TEQAKGAHLV SIESSGEADF DATA SEQUENCE VAQLVTQNMK RLDFYIWIGL RVQGKVKQCN SEWSDGSSVS YENWIEAESK DATA SEQUENCE TcLGLEKETD FRKWVNIYcG QQNPFVcEA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.319 176.300 0.031 0.000 2.045 1 D CA 0.000 54.011 54.000 0.018 0.000 0.868 1 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 2 c N -0.760 117.843 118.600 0.004 0.000 0.168 2 c HA -0.026 4.543 4.570 -0.000 0.000 0.017 2 c C -0.367 173.697 174.090 -0.043 0.000 0.171 2 c CA -0.335 55.987 56.329 -0.012 0.000 0.499 2 c CB -1.806 40.782 42.510 0.129 0.000 3.212 2 c HN 0.573 nan 8.230 nan 0.000 1.118 3 L N -0.007 121.169 121.223 -0.078 0.000 2.313 3 L HA 0.513 4.853 4.340 -0.000 0.000 0.268 3 L C 0.474 177.408 176.870 0.106 0.000 1.010 3 L CA -0.050 54.755 54.840 -0.058 0.000 0.814 3 L CB 1.074 43.008 42.059 -0.209 0.000 1.304 3 L HN 0.845 nan 8.230 nan 0.000 0.441 4 S N 1.126 116.885 115.700 0.098 0.000 2.571 4 S HA 0.379 4.849 4.470 -0.000 0.000 0.297 4 S C 1.012 175.725 174.600 0.188 0.000 1.234 4 S CA 0.636 58.907 58.200 0.119 0.000 1.120 4 S CB 0.061 63.303 63.200 0.069 0.000 0.923 4 S HN 1.056 nan 8.310 nan 0.000 0.504 5 G N 3.117 112.022 108.800 0.175 0.000 2.541 5 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.201 5 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.201 5 G C -0.423 174.540 174.900 0.105 0.000 1.026 5 G CA -0.831 44.326 45.100 0.095 0.000 0.687 5 G HN 0.577 nan 8.290 nan 0.000 0.492 6 W N 3.015 124.323 121.300 0.013 0.000 2.311 6 W HA 0.726 5.388 4.660 0.003 0.000 0.310 6 W C 0.453 177.050 176.519 0.129 0.000 1.274 6 W CA -0.204 57.187 57.345 0.077 0.000 1.215 6 W CB 1.179 30.691 29.460 0.087 0.000 1.227 6 W HN 0.156 nan 8.180 nan 0.000 0.523 7 S N 1.971 117.907 115.700 0.393 0.000 2.541 7 S HA 0.491 4.961 4.470 -0.000 0.000 0.283 7 S C 0.015 174.931 174.600 0.526 0.000 1.196 7 S CA -0.841 57.601 58.200 0.404 0.000 1.062 7 S CB 1.137 64.568 63.200 0.385 0.000 1.009 7 S HN 0.335 nan 8.310 nan 0.000 0.502 8 S N 1.712 117.635 115.700 0.371 0.000 2.610 8 S HA 0.563 5.033 4.470 -0.000 0.000 0.273 8 S C -1.059 173.655 174.600 0.189 0.000 1.274 8 S CA -0.409 57.963 58.200 0.287 0.000 1.023 8 S CB 0.400 63.688 63.200 0.148 0.000 0.962 8 S HN 0.656 nan 8.310 nan 0.000 0.523 9 Y N 0.694 120.979 120.300 -0.024 0.000 2.333 9 Y HA 0.199 4.752 4.550 0.005 0.000 0.319 9 Y C -0.497 175.385 175.900 -0.030 0.000 1.200 9 Y CA -0.579 57.316 58.100 -0.341 0.000 1.084 9 Y CB 0.493 38.233 38.460 -1.199 0.000 1.268 9 Y HN 0.876 nan 8.280 nan 0.000 0.422 10 E N 4.494 124.295 120.200 -0.665 0.000 2.103 10 E HA -0.250 4.100 4.350 -0.000 0.000 0.186 10 E C 1.032 177.607 176.600 -0.041 0.000 1.392 10 E CA 1.368 57.535 56.400 -0.387 0.000 0.691 10 E CB -1.134 28.245 29.700 -0.535 0.000 1.068 10 E HN 1.291 nan 8.360 nan 0.000 0.328 11 G N 0.081 108.858 108.800 -0.038 0.000 2.147 11 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.244 11 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.244 11 G C -0.071 174.714 174.900 -0.192 0.000 1.005 11 G CA 0.530 45.591 45.100 -0.065 0.000 0.713 11 G HN 0.590 nan 8.290 nan 0.000 0.515 12 H N -1.805 117.296 119.070 0.051 0.000 2.949 12 H HA 0.630 5.186 4.556 0.001 0.000 0.356 12 H C -0.683 174.684 175.328 0.065 0.000 1.212 12 H CA 0.053 56.107 56.048 0.009 0.000 1.136 12 H CB 2.136 31.866 29.762 -0.053 0.000 1.869 12 H HN 0.265 nan 8.280 nan 0.000 0.556 13 c N 2.122 120.775 118.600 0.089 0.000 2.482 13 c HA 0.539 5.109 4.570 -0.000 0.000 0.317 13 c C -0.961 173.345 174.090 0.361 0.000 1.197 13 c CA -0.873 55.645 56.329 0.314 0.000 1.432 13 c CB -0.525 42.148 42.510 0.271 0.000 2.062 13 c HN 0.548 nan 8.230 nan 0.000 0.471 14 Y N 0.938 121.570 120.300 0.554 0.000 2.536 14 Y HA 0.736 5.290 4.550 0.006 0.000 0.347 14 Y C 0.042 175.889 175.900 -0.088 0.000 1.000 14 Y CA -0.950 57.338 58.100 0.314 0.000 1.051 14 Y CB 1.405 40.070 38.460 0.341 0.000 1.259 14 Y HN 0.575 nan 8.280 nan 0.000 0.468 15 K N 1.356 121.528 120.400 -0.379 0.000 2.553 15 K HA 0.821 5.141 4.320 -0.000 0.000 0.250 15 K C -1.681 174.612 176.600 -0.511 0.000 0.953 15 K CA -0.637 55.188 56.287 -0.769 0.000 0.800 15 K CB 1.471 32.861 32.500 -1.849 0.000 1.243 15 K HN 0.840 nan 8.250 nan 0.000 0.435 16 A N 3.996 126.525 122.820 -0.485 0.000 2.328 16 A HA 0.638 4.958 4.320 -0.000 0.000 0.284 16 A C -1.222 176.009 177.584 -0.590 0.000 1.160 16 A CA -0.304 51.508 52.037 -0.374 0.000 0.818 16 A CB -0.048 18.758 19.000 -0.323 0.000 1.087 16 A HN 0.522 nan 8.150 nan 0.000 0.504 17 F N 0.508 120.064 119.950 -0.656 0.000 2.467 17 F HA 0.342 4.868 4.527 -0.002 0.000 0.336 17 F C 0.965 176.369 175.800 -0.660 0.000 1.123 17 F CA -0.357 57.192 58.000 -0.752 0.000 0.964 17 F CB 2.232 40.464 39.000 -1.279 0.000 1.136 17 F HN 0.698 nan 8.300 nan 0.000 0.447 18 E N 2.565 122.631 120.200 -0.223 0.000 2.349 18 E HA 0.077 4.427 4.350 -0.000 0.000 0.201 18 E C -0.460 176.194 176.600 0.089 0.000 1.087 18 E CA -0.083 56.255 56.400 -0.104 0.000 1.128 18 E CB 0.212 29.891 29.700 -0.035 0.000 1.188 18 E HN 0.497 nan 8.360 nan 0.000 0.445 19 K N 0.905 121.339 120.400 0.057 0.000 2.211 19 K HA 0.209 4.529 4.320 -0.000 0.000 0.275 19 K C -0.883 175.921 176.600 0.340 0.000 1.024 19 K CA -0.605 55.826 56.287 0.240 0.000 0.887 19 K CB 0.881 33.543 32.500 0.270 0.000 1.084 19 K HN 0.006 nan 8.250 nan 0.000 0.463 20 Y N 3.323 123.651 120.300 0.046 0.000 2.600 20 Y HA 0.160 4.711 4.550 0.001 0.000 0.351 20 Y C 0.347 176.321 175.900 0.123 0.000 1.042 20 Y CA -0.265 57.854 58.100 0.032 0.000 1.333 20 Y CB 0.115 38.505 38.460 -0.118 0.000 1.172 20 Y HN 0.283 nan 8.280 nan 0.000 0.517 21 K N 0.676 121.268 120.400 0.320 0.000 2.346 21 K HA 0.588 4.908 4.320 -0.000 0.000 0.238 21 K C -0.299 176.486 176.600 0.308 0.000 1.039 21 K CA -1.102 55.321 56.287 0.226 0.000 0.861 21 K CB 1.529 34.077 32.500 0.081 0.000 1.278 21 K HN 0.218 nan 8.250 nan 0.000 0.460 22 T N 0.504 115.155 114.554 0.162 0.000 2.909 22 T HA 0.023 4.372 4.350 -0.000 0.000 0.289 22 T C 0.660 175.287 174.700 -0.121 0.000 1.005 22 T CA -0.371 61.828 62.100 0.165 0.000 1.084 22 T CB 0.504 69.408 68.868 0.059 0.000 0.975 22 T HN 0.634 nan 8.240 nan 0.000 0.509 23 W N 2.889 123.809 121.300 -0.632 0.000 2.277 23 W HA -0.298 4.359 4.660 -0.004 0.000 0.327 23 W C 2.505 178.629 176.519 -0.659 0.000 1.284 23 W CA 2.259 58.901 57.345 -1.173 0.000 1.277 23 W CB 0.071 28.706 29.460 -1.375 0.000 1.141 23 W HN 0.911 nan 8.180 nan 0.000 0.482 24 E N -0.350 119.808 120.200 -0.070 0.000 2.118 24 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 24 E C 1.387 177.839 176.600 -0.246 0.000 0.992 24 E CA 2.099 58.467 56.400 -0.055 0.000 0.804 24 E CB -0.857 28.835 29.700 -0.013 0.000 0.741 24 E HN 0.309 nan 8.360 nan 0.000 0.458 25 D N 0.763 121.002 120.400 -0.268 0.000 2.249 25 D HA 0.087 4.727 4.640 -0.000 0.000 0.205 25 D C 1.863 177.875 176.300 -0.480 0.000 0.962 25 D CA 1.271 55.105 54.000 -0.277 0.000 0.860 25 D CB -0.055 40.652 40.800 -0.154 0.000 0.955 25 D HN 0.350 nan 8.370 nan 0.000 0.505 26 A N 1.117 123.494 122.820 -0.740 0.000 1.898 26 A HA -0.179 4.140 4.320 -0.000 0.000 0.216 26 A C 2.135 179.048 177.584 -1.118 0.000 1.181 26 A CA 1.701 52.933 52.037 -1.342 0.000 0.620 26 A CB -0.419 17.704 19.000 -1.461 0.000 0.819 26 A HN 0.146 nan 8.150 nan 0.000 0.442 27 E N 0.020 119.639 120.200 -0.969 0.000 2.110 27 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 27 E C 2.065 178.393 176.600 -0.453 0.000 0.988 27 E CA 1.596 57.557 56.400 -0.731 0.000 0.804 27 E CB -0.212 29.002 29.700 -0.811 0.000 0.745 27 E HN 0.412 nan 8.360 nan 0.000 0.458 28 R N -0.088 120.175 120.500 -0.396 0.000 2.080 28 R HA -0.092 4.247 4.340 -0.000 0.000 0.236 28 R C 2.309 178.462 176.300 -0.245 0.000 1.137 28 R CA 1.663 57.608 56.100 -0.258 0.000 0.943 28 R CB -0.940 29.237 30.300 -0.205 0.000 0.846 28 R HN 0.190 nan 8.270 nan 0.000 0.431 29 V N -0.331 119.400 119.914 -0.304 0.000 2.252 29 V HA -0.403 3.717 4.120 -0.000 0.000 0.249 29 V C 2.499 178.464 176.094 -0.215 0.000 1.056 29 V CA 2.158 64.316 62.300 -0.238 0.000 1.022 29 V CB -0.645 31.027 31.823 -0.252 0.000 0.641 29 V HN 0.525 nan 8.190 nan 0.000 0.445 30 c N 0.583 119.017 118.600 -0.276 0.000 2.413 30 c HA -0.173 4.397 4.570 -0.000 0.000 0.277 30 c C 3.076 177.101 174.090 -0.107 0.000 1.265 30 c CA 1.756 58.006 56.329 -0.132 0.000 1.752 30 c CB -1.481 40.950 42.510 -0.132 0.000 1.998 30 c HN 0.819 nan 8.230 nan 0.000 0.489 31 T N -0.602 113.832 114.554 -0.199 0.000 2.904 31 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 31 T C 1.399 176.024 174.700 -0.124 0.000 1.059 31 T CA 1.400 63.371 62.100 -0.214 0.000 1.137 31 T CB -0.400 68.331 68.868 -0.227 0.000 0.879 31 T HN 0.656 nan 8.240 nan 0.000 0.467 32 E N 0.917 121.062 120.200 -0.092 0.000 2.152 32 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 32 E C 2.333 178.928 176.600 -0.007 0.000 0.983 32 E CA 0.783 57.154 56.400 -0.048 0.000 0.818 32 E CB -0.163 29.515 29.700 -0.037 0.000 0.758 32 E HN 0.445 nan 8.360 nan 0.000 0.467 33 Q N 0.225 120.046 119.800 0.036 0.000 2.230 33 Q HA 0.020 4.360 4.340 -0.000 0.000 0.202 33 Q C -0.069 175.966 176.000 0.059 0.000 0.963 33 Q CA 0.978 56.871 55.803 0.150 0.000 0.866 33 Q CB 0.416 29.375 28.738 0.368 0.000 0.931 33 Q HN 0.223 nan 8.270 nan 0.000 0.452 34 A N -0.582 122.205 122.820 -0.054 0.000 2.493 34 A HA 0.385 4.705 4.320 -0.000 0.000 0.300 34 A C -1.378 176.101 177.584 -0.174 0.000 1.152 34 A CA -0.628 51.282 52.037 -0.212 0.000 0.643 34 A CB 0.255 18.930 19.000 -0.542 0.000 1.316 34 A HN 0.203 nan 8.150 nan 0.000 0.469 35 K N 0.490 120.770 120.400 -0.200 0.000 1.925 35 K HA 0.358 4.678 4.320 -0.000 0.000 0.216 35 K C 0.790 177.328 176.600 -0.104 0.000 1.159 35 K CA 0.643 56.847 56.287 -0.137 0.000 1.219 35 K CB -1.195 31.224 32.500 -0.136 0.000 1.143 35 K HN 2.317 nan 8.250 nan 0.000 0.258 36 G N 1.125 109.860 108.800 -0.108 0.000 2.246 36 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.273 36 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.273 36 G C 0.300 175.121 174.900 -0.132 0.000 1.055 36 G CA -0.026 45.008 45.100 -0.110 0.000 0.851 36 G HN 0.966 nan 8.290 nan 0.000 0.500 37 A N -0.112 122.618 122.820 -0.151 0.000 2.346 37 A HA 0.768 5.088 4.320 -0.000 0.000 0.252 37 A C 0.536 177.967 177.584 -0.255 0.000 1.089 37 A CA 0.195 52.212 52.037 -0.035 0.000 0.797 37 A CB 0.591 19.668 19.000 0.128 0.000 1.047 37 A HN 0.673 nan 8.150 nan 0.000 0.494 38 H N -0.998 118.113 119.070 0.068 0.000 2.933 38 H HA 0.338 4.893 4.556 -0.001 0.000 0.310 38 H C -0.947 174.370 175.328 -0.019 0.000 1.351 38 H CA -0.691 55.346 56.048 -0.017 0.000 1.137 38 H CB 0.883 30.633 29.762 -0.020 0.000 1.853 38 H HN 0.551 nan 8.280 nan 0.000 0.539 39 L N 1.526 122.769 121.223 0.032 0.000 2.456 39 L HA 0.018 4.357 4.340 -0.000 0.000 0.272 39 L C 0.844 177.761 176.870 0.078 0.000 1.189 39 L CA -0.125 54.697 54.840 -0.030 0.000 0.846 39 L CB 0.772 42.679 42.059 -0.253 0.000 1.111 39 L HN 0.233 nan 8.230 nan 0.000 0.475 40 V N 3.783 123.776 119.914 0.131 0.000 2.843 40 V HA -0.063 4.057 4.120 -0.000 0.000 0.305 40 V C 0.438 176.590 176.094 0.096 0.000 1.120 40 V CA 0.227 62.631 62.300 0.173 0.000 1.254 40 V CB 1.263 33.236 31.823 0.251 0.000 0.901 40 V HN 0.897 nan 8.190 nan 0.000 0.503 41 S N 7.776 123.536 115.700 0.100 0.000 2.566 41 S HA 0.559 5.029 4.470 -0.000 0.000 0.324 41 S C -0.793 173.866 174.600 0.099 0.000 1.081 41 S CA -0.903 57.319 58.200 0.037 0.000 1.105 41 S CB 1.133 64.338 63.200 0.008 0.000 0.981 41 S HN 0.541 nan 8.310 nan 0.000 0.464 42 I N 3.251 123.876 120.570 0.093 0.000 2.308 42 I HA 0.240 4.409 4.170 -0.000 0.000 0.293 42 I C 0.779 177.055 176.117 0.265 0.000 1.078 42 I CA 0.193 61.632 61.300 0.231 0.000 1.292 42 I CB -0.150 38.100 38.000 0.416 0.000 1.423 42 I HN 0.850 nan 8.210 nan 0.000 0.493 43 E N 3.837 124.159 120.200 0.203 0.000 2.538 43 E HA 0.128 4.478 4.350 -0.000 0.000 0.207 43 E C -0.099 176.599 176.600 0.163 0.000 1.002 43 E CA -0.094 56.410 56.400 0.175 0.000 0.952 43 E CB 0.657 30.427 29.700 0.117 0.000 1.031 43 E HN 0.748 nan 8.360 nan 0.000 0.476 44 S N -1.241 114.562 115.700 0.172 0.000 2.595 44 S HA 0.117 4.587 4.470 -0.000 0.000 0.270 44 S C 0.693 175.368 174.600 0.125 0.000 1.145 44 S CA -0.421 57.860 58.200 0.136 0.000 0.825 44 S CB 1.138 64.421 63.200 0.139 0.000 1.107 44 S HN 0.004 nan 8.310 nan 0.000 0.461 45 S N 0.530 116.283 115.700 0.089 0.000 2.402 45 S HA 0.069 4.539 4.470 -0.000 0.000 0.229 45 S C 1.940 176.587 174.600 0.079 0.000 1.021 45 S CA 1.088 59.329 58.200 0.067 0.000 0.974 45 S CB -1.266 61.958 63.200 0.040 0.000 0.800 45 S HN 1.334 nan 8.310 nan 0.000 0.484 46 G N 1.437 110.304 108.800 0.111 0.000 2.418 46 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 46 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 46 G C 1.340 176.273 174.900 0.055 0.000 1.158 46 G CA 0.808 45.996 45.100 0.146 0.000 0.771 46 G HN 0.619 nan 8.290 nan 0.000 0.545 47 E N 0.284 120.510 120.200 0.043 0.000 2.106 47 E HA 0.027 4.376 4.350 -0.000 0.000 0.192 47 E C 2.791 179.361 176.600 -0.050 0.000 0.984 47 E CA 0.768 57.087 56.400 -0.135 0.000 0.806 47 E CB -0.179 29.559 29.700 0.064 0.000 0.750 47 E HN 0.338 nan 8.360 nan 0.000 0.458 48 A N 1.394 124.249 122.820 0.059 0.000 1.908 48 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 48 A C 1.765 179.373 177.584 0.040 0.000 1.181 48 A CA 1.957 54.053 52.037 0.099 0.000 0.627 48 A CB -0.500 18.570 19.000 0.116 0.000 0.818 48 A HN 0.260 nan 8.150 nan 0.000 0.445 49 D N -1.165 119.246 120.400 0.020 0.000 2.097 49 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 49 D C 1.633 177.901 176.300 -0.054 0.000 0.984 49 D CA 1.175 55.179 54.000 0.007 0.000 0.826 49 D CB -0.540 40.282 40.800 0.036 0.000 0.973 49 D HN 0.434 nan 8.370 nan 0.000 0.460 50 F N 1.907 121.688 119.950 -0.281 0.000 2.065 50 F HA -0.255 4.273 4.527 0.002 0.000 0.298 50 F C 2.233 177.820 175.800 -0.354 0.000 1.112 50 F CA 1.190 58.937 58.000 -0.423 0.000 1.212 50 F CB -0.490 37.926 39.000 -0.973 0.000 0.975 50 F HN -0.209 nan 8.300 nan 0.000 0.476 51 V N 0.591 120.261 119.914 -0.406 0.000 2.332 51 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 51 V C 2.740 178.658 176.094 -0.292 0.000 1.055 51 V CA 1.774 63.850 62.300 -0.374 0.000 1.038 51 V CB -1.743 30.013 31.823 -0.112 0.000 0.651 51 V HN 0.517 nan 8.190 nan 0.000 0.450 52 A N -0.133 122.592 122.820 -0.157 0.000 1.877 52 A HA -0.299 4.021 4.320 -0.000 0.000 0.216 52 A C 2.215 179.675 177.584 -0.207 0.000 1.186 52 A CA 2.185 54.173 52.037 -0.081 0.000 0.620 52 A CB -0.563 18.471 19.000 0.057 0.000 0.822 52 A HN 0.550 nan 8.150 nan 0.000 0.443 53 Q N -0.330 119.327 119.800 -0.238 0.000 2.084 53 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 53 Q C 1.853 177.646 176.000 -0.346 0.000 0.978 53 Q CA 1.935 57.590 55.803 -0.247 0.000 0.844 53 Q CB -0.600 28.012 28.738 -0.211 0.000 0.898 53 Q HN 0.541 nan 8.270 nan 0.000 0.426 54 L N -0.589 120.324 121.223 -0.517 0.000 1.989 54 L HA -0.136 4.203 4.340 -0.000 0.000 0.211 54 L C 2.140 178.777 176.870 -0.389 0.000 1.071 54 L CA 1.681 56.214 54.840 -0.513 0.000 0.749 54 L CB -0.685 40.962 42.059 -0.687 0.000 0.890 54 L HN 0.174 nan 8.230 nan 0.000 0.431 55 V N -0.063 119.605 119.914 -0.409 0.000 2.287 55 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 55 V C 2.699 178.505 176.094 -0.480 0.000 1.053 55 V CA 2.361 64.385 62.300 -0.460 0.000 1.027 55 V CB -1.459 29.991 31.823 -0.622 0.000 0.646 55 V HN 0.793 nan 8.190 nan 0.000 0.447 56 T N -1.903 112.368 114.554 -0.473 0.000 2.777 56 T HA -0.284 4.066 4.350 -0.000 0.000 0.266 56 T C 1.841 176.409 174.700 -0.221 0.000 1.040 56 T CA 1.694 63.590 62.100 -0.340 0.000 1.141 56 T CB -0.353 68.377 68.868 -0.230 0.000 0.868 56 T HN 0.509 nan 8.240 nan 0.000 0.444 57 Q N 1.392 121.065 119.800 -0.212 0.000 2.050 57 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 57 Q C 1.194 177.101 176.000 -0.155 0.000 0.980 57 Q CA 1.577 57.283 55.803 -0.161 0.000 0.840 57 Q CB -0.099 28.543 28.738 -0.159 0.000 0.898 57 Q HN 0.503 nan 8.270 nan 0.000 0.424 58 N N -0.886 117.698 118.700 -0.193 0.000 2.270 58 N HA 0.169 4.909 4.740 -0.000 0.000 0.198 58 N C -0.556 174.846 175.510 -0.180 0.000 1.117 58 N CA 0.383 53.324 53.050 -0.182 0.000 0.845 58 N CB 0.587 38.944 38.487 -0.215 0.000 0.980 58 N HN 0.214 nan 8.380 nan 0.000 0.486 59 M N -0.131 119.360 119.600 -0.181 0.000 2.456 59 M HA 0.251 4.731 4.480 -0.000 0.000 0.324 59 M C 1.216 177.462 176.300 -0.090 0.000 1.124 59 M CA -0.557 54.652 55.300 -0.151 0.000 0.959 59 M CB 3.136 35.621 32.600 -0.190 0.000 1.692 59 M HN -0.139 nan 8.290 nan 0.000 0.444 60 K N 2.425 122.796 120.400 -0.048 0.000 1.974 60 K HA 0.071 4.390 4.320 -0.000 0.000 0.211 60 K C 0.260 176.883 176.600 0.037 0.000 1.039 60 K CA 1.235 57.519 56.287 -0.006 0.000 0.947 60 K CB 0.299 32.805 32.500 0.009 0.000 0.735 60 K HN 0.554 nan 8.250 nan 0.000 0.441 61 R N 2.284 122.845 120.500 0.102 0.000 2.408 61 R HA 0.138 4.478 4.340 -0.000 0.000 0.308 61 R C -0.235 176.195 176.300 0.217 0.000 1.210 61 R CA -0.361 55.856 56.100 0.195 0.000 1.115 61 R CB 0.559 31.078 30.300 0.366 0.000 1.127 61 R HN 0.281 nan 8.270 nan 0.000 0.523 62 L N 2.988 124.293 121.223 0.137 0.000 2.718 62 L HA 0.021 4.361 4.340 -0.000 0.000 0.242 62 L C 0.300 177.302 176.870 0.220 0.000 1.203 62 L CA 0.954 55.907 54.840 0.189 0.000 1.011 62 L CB -0.986 41.168 42.059 0.158 0.000 1.250 62 L HN 0.515 nan 8.230 nan 0.000 0.437 63 D N -2.687 117.788 120.400 0.126 0.000 2.643 63 D HA 0.205 4.845 4.640 -0.000 0.000 0.244 63 D C 0.191 176.239 176.300 -0.420 0.000 1.257 63 D CA -0.144 53.775 54.000 -0.135 0.000 0.831 63 D CB 0.034 40.705 40.800 -0.215 0.000 1.043 63 D HN -0.001 nan 8.370 nan 0.000 0.488 64 F N -0.508 119.392 119.950 -0.083 0.000 2.814 64 F HA 0.526 5.052 4.527 -0.002 0.000 0.353 64 F C -0.507 175.144 175.800 -0.248 0.000 1.177 64 F CA -1.353 56.533 58.000 -0.189 0.000 1.036 64 F CB 0.922 39.849 39.000 -0.122 0.000 1.455 64 F HN -0.284 nan 8.300 nan 0.000 0.520 65 Y N 1.282 121.642 120.300 0.100 0.000 2.361 65 Y HA 0.554 5.101 4.550 -0.005 0.000 0.332 65 Y C -0.252 175.560 175.900 -0.147 0.000 1.101 65 Y CA -1.020 57.048 58.100 -0.053 0.000 1.137 65 Y CB 1.521 39.868 38.460 -0.189 0.000 1.207 65 Y HN 0.277 nan 8.280 nan 0.000 0.463 66 I N 2.983 123.640 120.570 0.145 0.000 2.382 66 I HA 0.374 4.544 4.170 -0.000 0.000 0.286 66 I C -1.199 175.021 176.117 0.172 0.000 1.002 66 I CA -0.832 60.510 61.300 0.071 0.000 1.135 66 I CB 0.646 38.718 38.000 0.119 0.000 1.288 66 I HN 0.633 nan 8.210 nan 0.000 0.448 67 W N 8.180 129.574 121.300 0.157 0.000 2.257 67 W HA 0.273 4.934 4.660 0.003 0.000 0.337 67 W C 0.298 176.865 176.519 0.080 0.000 1.321 67 W CA -0.634 56.782 57.345 0.119 0.000 1.267 67 W CB 0.371 29.830 29.460 -0.001 0.000 1.187 67 W HN 0.391 nan 8.180 nan 0.000 0.565 68 I N -0.113 120.680 120.570 0.372 0.000 2.957 68 I HA 0.737 4.906 4.170 -0.000 0.000 0.310 68 I C 0.966 177.192 176.117 0.183 0.000 1.063 68 I CA -1.274 60.115 61.300 0.149 0.000 1.033 68 I CB 1.821 39.782 38.000 -0.064 0.000 1.230 68 I HN 0.522 nan 8.210 nan 0.000 0.447 69 G N 2.693 111.544 108.800 0.085 0.000 3.279 69 G HA2 0.259 4.219 3.960 -0.000 0.000 0.230 69 G HA3 0.259 4.219 3.960 -0.000 0.000 0.230 69 G C -0.193 174.819 174.900 0.188 0.000 1.230 69 G CA 0.084 45.301 45.100 0.196 0.000 0.891 69 G HN 0.386 nan 8.290 nan 0.000 0.518 70 L N 1.080 122.314 121.223 0.018 0.000 2.296 70 L HA 0.765 5.105 4.340 -0.000 0.000 0.286 70 L C 0.161 176.908 176.870 -0.205 0.000 1.023 70 L CA -1.007 53.753 54.840 -0.133 0.000 0.812 70 L CB 1.067 42.947 42.059 -0.298 0.000 1.223 70 L HN 0.440 nan 8.230 nan 0.000 0.421 71 R N 2.837 123.150 120.500 -0.311 0.000 2.747 71 R HA 0.679 5.019 4.340 -0.000 0.000 0.272 71 R C -1.819 174.278 176.300 -0.337 0.000 1.032 71 R CA -1.046 54.770 56.100 -0.472 0.000 0.896 71 R CB 1.054 30.750 30.300 -1.007 0.000 1.253 71 R HN 0.212 nan 8.270 nan 0.000 0.461 72 V N 2.160 121.880 119.914 -0.324 0.000 2.455 72 V HA 0.142 4.261 4.120 -0.000 0.000 0.273 72 V C -0.170 175.779 176.094 -0.242 0.000 1.045 72 V CA -0.188 61.972 62.300 -0.233 0.000 0.976 72 V CB 0.991 32.691 31.823 -0.205 0.000 0.993 72 V HN 0.579 nan 8.190 nan 0.000 0.475 73 Q N 3.198 122.889 119.800 -0.183 0.000 2.288 73 Q HA 0.591 4.930 4.340 -0.000 0.000 0.258 73 Q C 0.279 176.200 176.000 -0.131 0.000 0.957 73 Q CA 1.145 56.854 55.803 -0.157 0.000 0.919 73 Q CB 1.161 29.830 28.738 -0.115 0.000 1.185 73 Q HN 1.157 nan 8.270 nan 0.000 0.408 74 G N 3.110 111.834 108.800 -0.128 0.000 3.067 74 G HA2 -0.117 3.842 3.960 -0.000 0.000 0.686 74 G HA3 -0.117 3.842 3.960 -0.000 0.000 0.686 74 G C -1.233 173.594 174.900 -0.121 0.000 1.119 74 G CA -1.035 44.002 45.100 -0.105 0.000 0.790 74 G HN 0.391 nan 8.290 nan 0.000 0.605 75 K N 1.246 121.582 120.400 -0.105 0.000 2.167 75 K HA 0.404 4.724 4.320 -0.000 0.000 0.275 75 K C 0.752 177.285 176.600 -0.112 0.000 1.103 75 K CA 0.121 56.341 56.287 -0.112 0.000 0.963 75 K CB 0.544 32.992 32.500 -0.087 0.000 1.243 75 K HN 1.451 nan 8.250 nan 0.000 0.407 76 V N -0.516 119.312 119.914 -0.143 0.000 2.823 76 V HA 0.434 4.554 4.120 -0.000 0.000 0.312 76 V C 0.856 176.809 176.094 -0.234 0.000 1.072 76 V CA -0.947 61.262 62.300 -0.151 0.000 0.937 76 V CB 2.382 34.126 31.823 -0.131 0.000 1.013 76 V HN 0.382 nan 8.190 nan 0.000 0.430 77 K N 1.407 121.638 120.400 -0.282 0.000 2.099 77 K HA 0.155 4.475 4.320 -0.000 0.000 0.203 77 K C 0.521 176.738 176.600 -0.638 0.000 1.047 77 K CA 0.851 56.794 56.287 -0.574 0.000 0.963 77 K CB 0.076 32.190 32.500 -0.644 0.000 0.759 77 K HN 0.917 nan 8.250 nan 0.000 0.451 78 Q N -0.397 119.220 119.800 -0.304 0.000 2.456 78 Q HA 0.198 4.538 4.340 -0.000 0.000 0.284 78 Q C -0.059 175.887 176.000 -0.090 0.000 1.061 78 Q CA -0.473 55.240 55.803 -0.151 0.000 0.799 78 Q CB 1.673 30.477 28.738 0.109 0.000 1.445 78 Q HN 0.098 nan 8.270 nan 0.000 0.411 79 C N 0.661 119.918 119.300 -0.073 0.000 2.912 79 C HA 0.273 4.733 4.460 -0.000 0.000 0.274 79 C C 0.715 175.678 174.990 -0.046 0.000 1.248 79 C CA -0.162 58.819 59.018 -0.060 0.000 1.694 79 C CB -0.681 27.022 27.740 -0.061 0.000 2.024 79 C HN 0.705 nan 8.230 nan 0.000 0.605 80 N N 1.364 120.036 118.700 -0.047 0.000 2.411 80 N HA 0.108 4.848 4.740 -0.000 0.000 0.259 80 N C 0.579 176.040 175.510 -0.081 0.000 1.103 80 N CA 0.238 53.255 53.050 -0.055 0.000 0.954 80 N CB 0.894 39.344 38.487 -0.061 0.000 1.085 80 N HN 0.159 nan 8.380 nan 0.000 0.485 81 S N 2.145 117.810 115.700 -0.057 0.000 2.593 81 S HA 0.120 4.590 4.470 -0.000 0.000 0.217 81 S C -0.052 174.516 174.600 -0.054 0.000 0.966 81 S CA 0.132 58.300 58.200 -0.052 0.000 0.914 81 S CB 0.136 63.326 63.200 -0.016 0.000 0.776 81 S HN 0.606 nan 8.310 nan 0.000 0.523 82 E N -0.339 119.820 120.200 -0.069 0.000 2.293 82 E HA 0.286 4.636 4.350 -0.000 0.000 0.270 82 E C -1.314 175.268 176.600 -0.029 0.000 0.879 82 E CA -0.736 55.659 56.400 -0.009 0.000 0.756 82 E CB 1.298 31.027 29.700 0.048 0.000 1.208 82 E HN 0.244 nan 8.360 nan 0.000 0.428 83 W N 0.867 122.183 121.300 0.027 0.000 2.183 83 W HA 0.023 4.683 4.660 0.000 0.000 0.348 83 W C 1.906 178.435 176.519 0.017 0.000 1.257 83 W CA -0.046 57.312 57.345 0.021 0.000 1.324 83 W CB 0.642 30.113 29.460 0.018 0.000 1.144 83 W HN 0.604 nan 8.180 nan 0.000 0.622 84 S N -0.354 115.528 115.700 0.303 0.000 2.419 84 S HA -0.250 4.220 4.470 -0.000 0.000 0.235 84 S C 0.572 175.250 174.600 0.130 0.000 1.019 84 S CA 1.529 59.828 58.200 0.165 0.000 0.982 84 S CB -0.698 62.583 63.200 0.135 0.000 0.789 84 S HN 0.559 nan 8.310 nan 0.000 0.490 85 D N 0.709 121.194 120.400 0.141 0.000 3.134 85 D HA 0.460 5.100 4.640 -0.000 0.000 0.248 85 D C 1.202 177.557 176.300 0.092 0.000 1.273 85 D CA 0.049 54.096 54.000 0.078 0.000 0.904 85 D CB -0.590 40.223 40.800 0.023 0.000 1.089 85 D HN 0.320 nan 8.370 nan 0.000 0.478 86 G N 0.560 109.426 108.800 0.110 0.000 2.249 86 G HA2 -0.385 3.574 3.960 -0.000 0.000 0.273 86 G HA3 -0.385 3.574 3.960 -0.000 0.000 0.273 86 G C 0.635 175.612 174.900 0.128 0.000 0.995 86 G CA 1.022 46.184 45.100 0.102 0.000 0.671 86 G HN 0.686 nan 8.290 nan 0.000 0.539 87 S N -0.269 115.535 115.700 0.173 0.000 2.585 87 S HA 0.592 5.062 4.470 -0.000 0.000 0.273 87 S C 0.404 175.185 174.600 0.301 0.000 1.339 87 S CA -0.012 58.305 58.200 0.195 0.000 1.028 87 S CB 1.794 65.071 63.200 0.128 0.000 0.906 87 S HN 0.486 nan 8.310 nan 0.000 0.528 88 S N 1.271 117.107 115.700 0.227 0.000 2.499 88 S HA 0.239 4.709 4.470 -0.000 0.000 0.275 88 S C -0.009 174.755 174.600 0.272 0.000 1.257 88 S CA -0.803 57.512 58.200 0.191 0.000 1.050 88 S CB 0.582 63.852 63.200 0.117 0.000 0.937 88 S HN 0.565 nan 8.310 nan 0.000 0.490 89 V N 4.735 124.740 119.914 0.152 0.000 2.403 89 V HA 0.062 4.181 4.120 -0.000 0.000 0.265 89 V C 1.155 177.339 176.094 0.149 0.000 1.034 89 V CA 0.396 62.765 62.300 0.115 0.000 1.036 89 V CB -0.305 31.384 31.823 -0.222 0.000 1.032 89 V HN 1.099 nan 8.190 nan 0.000 0.478 90 S N 4.291 120.138 115.700 0.244 0.000 2.877 90 S HA 0.117 4.587 4.470 -0.000 0.000 0.230 90 S C 0.547 175.268 174.600 0.202 0.000 0.999 90 S CA -0.105 58.206 58.200 0.185 0.000 0.866 90 S CB -0.209 63.098 63.200 0.178 0.000 0.819 90 S HN 0.574 nan 8.310 nan 0.000 0.607 91 Y N 4.829 125.218 120.300 0.149 0.000 2.442 91 Y HA 0.452 5.002 4.550 -0.000 0.000 0.330 91 Y C -0.295 175.690 175.900 0.141 0.000 1.129 91 Y CA -0.472 57.702 58.100 0.124 0.000 1.365 91 Y CB 0.324 38.845 38.460 0.102 0.000 1.233 91 Y HN 0.506 nan 8.280 nan 0.000 0.529 92 E N 3.156 123.013 120.200 -0.572 0.000 2.317 92 E HA 0.352 4.702 4.350 -0.000 0.000 0.270 92 E C -1.616 174.592 176.600 -0.652 0.000 0.885 92 E CA -1.030 55.060 56.400 -0.516 0.000 0.760 92 E CB 1.538 31.210 29.700 -0.047 0.000 1.227 92 E HN 0.465 nan 8.360 nan 0.000 0.434 93 N N 2.064 120.445 118.700 -0.531 0.000 2.628 93 N HA 0.192 4.932 4.740 -0.000 0.000 0.299 93 N C -1.870 173.544 175.510 -0.160 0.000 1.834 93 N CA -0.558 52.317 53.050 -0.292 0.000 0.871 93 N CB 0.161 38.511 38.487 -0.228 0.000 1.377 93 N HN 0.568 nan 8.380 nan 0.000 0.493 94 W N 0.913 122.142 121.300 -0.118 0.000 2.181 94 W HA 0.341 5.000 4.660 -0.001 0.000 0.335 94 W C 0.801 177.277 176.519 -0.071 0.000 1.310 94 W CA -0.289 57.006 57.345 -0.083 0.000 1.226 94 W CB 0.633 30.042 29.460 -0.085 0.000 1.155 94 W HN 0.055 nan 8.180 nan 0.000 0.565 95 I N 3.268 123.976 120.570 0.230 0.000 2.352 95 I HA -0.078 4.091 4.170 -0.000 0.000 0.290 95 I C 1.652 177.805 176.117 0.061 0.000 1.036 95 I CA -0.142 61.213 61.300 0.091 0.000 1.336 95 I CB 1.265 39.292 38.000 0.046 0.000 1.407 95 I HN 0.624 nan 8.210 nan 0.000 0.497 96 E N 5.477 125.669 120.200 -0.012 0.000 2.187 96 E HA -0.280 4.069 4.350 -0.000 0.000 0.199 96 E C 1.795 178.214 176.600 -0.302 0.000 1.004 96 E CA 1.855 58.203 56.400 -0.087 0.000 0.813 96 E CB 0.300 29.971 29.700 -0.047 0.000 0.736 96 E HN 0.839 nan 8.360 nan 0.000 0.468 97 A N 0.511 123.031 122.820 -0.500 0.000 2.167 97 A HA -0.051 4.269 4.320 -0.000 0.000 0.214 97 A C 1.680 179.078 177.584 -0.311 0.000 1.151 97 A CA 0.451 51.935 52.037 -0.922 0.000 0.735 97 A CB -0.002 18.553 19.000 -0.741 0.000 0.802 97 A HN 0.092 nan 8.150 nan 0.000 0.467 98 E N 0.470 120.614 120.200 -0.093 0.000 2.435 98 E HA 0.043 4.393 4.350 -0.000 0.000 0.195 98 E C -0.047 176.581 176.600 0.046 0.000 1.029 98 E CA 0.206 56.652 56.400 0.076 0.000 0.865 98 E CB 0.024 29.865 29.700 0.234 0.000 0.833 98 E HN 0.351 nan 8.360 nan 0.000 0.510 99 S N 2.574 118.210 115.700 -0.106 0.000 2.681 99 S HA 0.120 4.590 4.470 -0.000 0.000 0.313 99 S C 0.225 174.786 174.600 -0.065 0.000 1.137 99 S CA -0.294 57.742 58.200 -0.274 0.000 1.045 99 S CB 0.172 63.122 63.200 -0.417 0.000 1.208 99 S HN 0.003 nan 8.310 nan 0.000 0.523 100 K N 2.599 122.974 120.400 -0.042 0.000 2.222 100 K HA 0.099 4.419 4.320 -0.000 0.000 0.243 100 K C 0.815 177.384 176.600 -0.052 0.000 1.160 100 K CA -0.177 56.118 56.287 0.014 0.000 1.090 100 K CB -0.666 31.848 32.500 0.024 0.000 1.694 100 K HN 0.568 nan 8.250 nan 0.000 0.361 101 T N -2.895 111.599 114.554 -0.100 0.000 3.163 101 T HA 0.131 4.481 4.350 -0.000 0.000 0.252 101 T C 0.746 175.307 174.700 -0.231 0.000 1.056 101 T CA -0.413 61.586 62.100 -0.169 0.000 0.947 101 T CB -0.255 68.483 68.868 -0.217 0.000 1.016 101 T HN 0.277 nan 8.240 nan 0.000 0.554 102 c N 1.008 119.502 118.600 -0.176 0.000 2.562 102 c HA 0.845 5.415 4.570 -0.000 0.000 0.332 102 c C -0.594 173.514 174.090 0.030 0.000 1.201 102 c CA -0.963 55.230 56.329 -0.227 0.000 1.803 102 c CB 1.310 43.621 42.510 -0.331 0.000 2.328 102 c HN 0.432 nan 8.230 nan 0.000 0.500 103 L N 1.766 123.049 121.223 0.100 0.000 2.342 103 L HA 0.902 5.242 4.340 -0.000 0.000 0.271 103 L C 0.448 177.502 176.870 0.307 0.000 1.008 103 L CA 0.352 55.286 54.840 0.156 0.000 0.818 103 L CB 1.584 43.669 42.059 0.043 0.000 1.296 103 L HN 0.929 nan 8.230 nan 0.000 0.427 104 G N 1.683 110.609 108.800 0.210 0.000 2.684 104 G HA2 0.666 4.626 3.960 -0.000 0.000 0.290 104 G HA3 0.666 4.626 3.960 -0.000 0.000 0.290 104 G C -1.800 173.245 174.900 0.240 0.000 1.425 104 G CA -0.666 44.569 45.100 0.225 0.000 0.822 104 G HN 0.428 nan 8.290 nan 0.000 0.482 105 L N 0.050 121.444 121.223 0.285 0.000 2.352 105 L HA 0.772 5.111 4.340 -0.000 0.000 0.269 105 L C 0.245 177.258 176.870 0.239 0.000 1.034 105 L CA -0.811 54.209 54.840 0.299 0.000 0.806 105 L CB 1.866 44.162 42.059 0.396 0.000 1.244 105 L HN 0.867 nan 8.230 nan 0.000 0.447 106 E N 0.159 120.312 120.200 -0.078 0.000 2.433 106 E HA 0.266 4.616 4.350 -0.000 0.000 0.278 106 E C -0.301 175.664 176.600 -1.058 0.000 0.976 106 E CA -0.947 55.226 56.400 -0.379 0.000 0.793 106 E CB 2.022 31.669 29.700 -0.088 0.000 1.311 106 E HN 0.457 nan 8.360 nan 0.000 0.460 107 K N 0.962 120.732 120.400 -1.050 0.000 2.032 107 K HA -0.283 4.037 4.320 -0.000 0.000 0.209 107 K C 1.815 178.149 176.600 -0.444 0.000 1.048 107 K CA 2.250 58.019 56.287 -0.864 0.000 0.927 107 K CB -0.065 32.259 32.500 -0.293 0.000 0.712 107 K HN 0.624 nan 8.250 nan 0.000 0.441 108 E N 0.173 120.196 120.200 -0.294 0.000 2.086 108 E HA -0.188 4.162 4.350 -0.000 0.000 0.200 108 E C 0.811 177.324 176.600 -0.146 0.000 1.012 108 E CA 2.240 58.540 56.400 -0.167 0.000 0.812 108 E CB -0.160 29.473 29.700 -0.112 0.000 0.743 108 E HN 0.478 nan 8.360 nan 0.000 0.453 109 T N -1.667 112.785 114.554 -0.170 0.000 3.287 109 T HA 0.204 4.554 4.350 -0.000 0.000 0.253 109 T C -0.414 174.215 174.700 -0.119 0.000 0.975 109 T CA 0.307 62.340 62.100 -0.111 0.000 0.912 109 T CB -0.424 68.407 68.868 -0.061 0.000 1.071 109 T HN 0.207 nan 8.240 nan 0.000 0.578 110 D N 0.764 121.065 120.400 -0.165 0.000 2.792 110 D HA -0.242 4.398 4.640 -0.000 0.000 0.231 110 D C -0.089 176.259 176.300 0.080 0.000 1.160 110 D CA 0.526 54.496 54.000 -0.051 0.000 0.697 110 D CB -2.098 38.713 40.800 0.019 0.000 1.070 110 D HN 0.552 nan 8.370 nan 0.000 0.426 111 F N -2.929 117.039 119.950 0.031 0.000 3.093 111 F HA -0.358 4.163 4.527 -0.010 0.000 0.283 111 F C 1.678 177.523 175.800 0.075 0.000 0.848 111 F CA 1.152 59.183 58.000 0.052 0.000 1.059 111 F CB -1.470 37.537 39.000 0.012 0.000 1.191 111 F HN 0.295 nan 8.300 nan 0.000 0.514 112 R N -0.943 119.646 120.500 0.149 0.000 2.344 112 R HA 0.195 4.535 4.340 -0.000 0.000 0.209 112 R C 0.607 176.947 176.300 0.068 0.000 0.886 112 R CA 0.022 56.194 56.100 0.120 0.000 1.040 112 R CB 0.526 30.861 30.300 0.058 0.000 1.114 112 R HN 0.144 nan 8.270 nan 0.000 0.547 113 K N 0.263 120.692 120.400 0.048 0.000 2.156 113 K HA 0.234 4.554 4.320 -0.000 0.000 0.250 113 K C -1.189 175.531 176.600 0.200 0.000 0.955 113 K CA -0.703 55.562 56.287 -0.037 0.000 0.855 113 K CB 1.237 33.699 32.500 -0.064 0.000 1.101 113 K HN -0.154 nan 8.250 nan 0.000 0.434 114 W N 3.068 124.395 121.300 0.046 0.000 2.361 114 W HA 0.324 4.984 4.660 -0.000 0.000 0.309 114 W C -0.182 176.357 176.519 0.033 0.000 1.122 114 W CA -1.125 56.254 57.345 0.057 0.000 1.208 114 W CB 0.310 29.807 29.460 0.062 0.000 1.246 114 W HN 0.180 nan 8.180 nan 0.000 0.490 115 V N 1.246 121.300 119.914 0.232 0.000 2.667 115 V HA 0.545 4.665 4.120 -0.000 0.000 0.308 115 V C -0.188 175.927 176.094 0.034 0.000 1.048 115 V CA -1.209 61.150 62.300 0.098 0.000 0.928 115 V CB 1.517 33.373 31.823 0.055 0.000 1.004 115 V HN 0.424 nan 8.190 nan 0.000 0.444 116 N N 4.404 123.112 118.700 0.013 0.000 2.430 116 N HA 0.669 5.409 4.740 -0.000 0.000 0.265 116 N C -0.350 175.119 175.510 -0.068 0.000 1.100 116 N CA -0.150 52.898 53.050 -0.003 0.000 0.961 116 N CB 0.772 39.265 38.487 0.011 0.000 1.075 116 N HN 0.902 nan 8.380 nan 0.000 0.478 117 I N -1.838 118.705 120.570 -0.044 0.000 2.994 117 I HA 0.440 4.610 4.170 -0.000 0.000 0.306 117 I C -0.955 175.246 176.117 0.141 0.000 1.195 117 I CA -1.425 59.848 61.300 -0.046 0.000 1.001 117 I CB 1.360 39.171 38.000 -0.314 0.000 1.244 117 I HN 0.301 nan 8.210 nan 0.000 0.437 118 Y N 3.255 123.590 120.300 0.059 0.000 2.620 118 Y HA 0.122 4.671 4.550 -0.002 0.000 0.330 118 Y C 0.979 177.019 175.900 0.234 0.000 1.186 118 Y CA -0.559 57.595 58.100 0.090 0.000 1.467 118 Y CB 0.922 39.431 38.460 0.082 0.000 1.262 118 Y HN 0.788 nan 8.280 nan 0.000 0.550 119 c N 3.894 122.315 118.600 -0.299 0.000 2.419 119 c HA -0.088 4.482 4.570 -0.000 0.000 0.283 119 c C 2.486 176.296 174.090 -0.466 0.000 1.373 119 c CA 1.399 57.504 56.329 -0.373 0.000 1.781 119 c CB -1.601 40.647 42.510 -0.436 0.000 1.886 119 c HN 1.099 nan 8.230 nan 0.000 0.520 120 G N -0.697 107.319 108.800 -1.307 0.000 2.813 120 G HA2 0.024 3.984 3.960 -0.000 0.000 0.209 120 G HA3 0.024 3.984 3.960 -0.000 0.000 0.209 120 G C 0.730 175.561 174.900 -0.115 0.000 1.150 120 G CA -0.077 44.570 45.100 -0.754 0.000 0.785 120 G HN 0.594 nan 8.290 nan 0.000 0.535 121 Q N -0.179 119.661 119.800 0.067 0.000 2.584 121 Q HA 0.203 4.543 4.340 -0.000 0.000 0.235 121 Q C -0.301 175.899 176.000 0.333 0.000 1.079 121 Q CA 0.510 56.478 55.803 0.276 0.000 0.977 121 Q CB 0.419 29.294 28.738 0.229 0.000 1.293 121 Q HN 0.305 nan 8.270 nan 0.000 0.553 122 Q N 1.721 121.671 119.800 0.250 0.000 2.357 122 Q HA 0.395 4.735 4.340 -0.000 0.000 0.266 122 Q C -1.073 174.987 176.000 0.101 0.000 1.021 122 Q CA -0.432 55.519 55.803 0.246 0.000 0.784 122 Q CB 1.261 30.138 28.738 0.232 0.000 1.243 122 Q HN 0.417 nan 8.270 nan 0.000 0.465 123 N N 2.162 120.829 118.700 -0.056 0.000 2.455 123 N HA 0.508 5.248 4.740 -0.000 0.000 0.278 123 N C -2.751 172.539 175.510 -0.367 0.000 1.291 123 N CA -1.564 51.213 53.050 -0.454 0.000 0.780 123 N CB 2.109 40.075 38.487 -0.869 0.000 1.520 123 N HN 0.240 nan 8.380 nan 0.000 0.486 124 P HA 0.357 nan 4.420 nan 0.000 0.277 124 P C -1.016 176.327 177.300 0.072 0.000 1.276 124 P CA 0.004 62.891 63.100 -0.355 0.000 0.788 124 P CB 0.553 31.916 31.700 -0.561 0.000 1.114 125 F N -3.377 116.556 119.950 -0.029 0.000 2.789 125 F HA 0.701 5.227 4.527 -0.001 0.000 0.319 125 F C -1.717 174.128 175.800 0.075 0.000 1.168 125 F CA -1.391 56.645 58.000 0.060 0.000 0.934 125 F CB 0.555 39.606 39.000 0.086 0.000 1.375 125 F HN -0.010 nan 8.300 nan 0.000 0.480 126 V N 0.915 120.995 119.914 0.276 0.000 2.638 126 V HA 0.538 4.658 4.120 -0.000 0.000 0.306 126 V C -0.694 175.545 176.094 0.243 0.000 1.052 126 V CA -0.731 61.675 62.300 0.176 0.000 0.885 126 V CB 1.504 33.392 31.823 0.107 0.000 0.999 126 V HN 1.109 nan 8.190 nan 0.000 0.424 127 c N 3.188 121.908 118.600 0.201 0.000 2.401 127 c HA 0.812 5.382 4.570 -0.000 0.000 0.356 127 c C 0.055 174.278 174.090 0.222 0.000 1.192 127 c CA -0.547 55.896 56.329 0.189 0.000 2.028 127 c CB 1.280 43.905 42.510 0.193 0.000 2.344 127 c HN 0.977 nan 8.230 nan 0.000 0.525 128 E N 0.202 120.589 120.200 0.311 0.000 2.321 128 E HA 0.652 5.002 4.350 -0.000 0.000 0.278 128 E C -1.215 175.553 176.600 0.279 0.000 0.902 128 E CA -0.229 56.288 56.400 0.195 0.000 0.758 128 E CB 1.950 31.627 29.700 -0.039 0.000 1.213 128 E HN 0.911 nan 8.360 nan 0.000 0.426 129 A N 0.000 122.956 122.820 0.227 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.104 52.037 0.112 0.000 0.836 129 A CB 0.000 18.938 19.000 -0.103 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486