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 3js9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MERTYIMVKP DGVQRGLIGE ILKRFEMKGL KLIAAKFEHP TMDVVAQHYC DATA SEQUENCE EHKDKPFFKD LCDFISHGPV FCMIWEGPEA IKIGRNLVGL TSPVESAAGT DATA SEQUENCE IRGDFGVVKN FNIVHASSSA EDAARECALW FTPEQLVTWE RSVGGWIY 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 0.000 176.280 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.255 55.300 -0.076 0.000 0.988 1 M CB 0.000 32.564 32.600 -0.060 0.000 1.302 2 E N 2.747 122.931 120.200 -0.027 0.000 2.378 2 E HA 0.763 5.190 4.350 0.129 0.000 0.265 2 E C -1.063 175.566 176.600 0.048 0.000 0.932 2 E CA -1.220 55.190 56.400 0.017 0.000 0.795 2 E CB 2.601 32.316 29.700 0.026 0.000 1.296 2 E HN 0.575 nan 8.360 nan 0.000 0.438 3 R N 0.493 121.038 120.500 0.074 0.000 2.513 3 R HA 0.427 4.844 4.340 0.129 0.000 0.301 3 R C -1.009 175.377 176.300 0.143 0.000 0.968 3 R CA -0.467 55.697 56.100 0.107 0.000 0.872 3 R CB 2.263 32.612 30.300 0.081 0.000 1.177 3 R HN 0.360 nan 8.270 nan 0.000 0.444 4 T N 1.480 116.147 114.554 0.189 0.000 2.885 4 T HA 0.313 4.740 4.350 0.129 0.000 0.285 4 T C -1.493 173.365 174.700 0.264 0.000 1.019 4 T CA -0.487 61.742 62.100 0.214 0.000 1.010 4 T CB 0.773 69.756 68.868 0.192 0.000 1.022 4 T HN 0.423 nan 8.240 nan 0.000 0.466 5 Y N 6.030 126.423 120.300 0.154 0.000 2.341 5 Y HA 0.613 5.240 4.550 0.128 0.000 0.340 5 Y C -0.879 175.101 175.900 0.133 0.000 0.997 5 Y CA -1.428 56.768 58.100 0.160 0.000 1.149 5 Y CB 0.397 38.983 38.460 0.210 0.000 1.171 5 Y HN 0.418 nan 8.280 nan 0.000 0.494 6 I N 8.341 128.604 120.570 -0.511 0.000 2.465 6 I HA 0.405 4.652 4.170 0.129 0.000 0.291 6 I C -0.704 175.005 176.117 -0.680 0.000 1.014 6 I CA -0.861 60.151 61.300 -0.480 0.000 1.093 6 I CB 1.578 39.302 38.000 -0.461 0.000 1.267 6 I HN 0.765 nan 8.210 nan 0.000 0.431 7 M N 6.627 125.928 119.600 -0.497 0.000 2.204 7 M HA 0.443 5.000 4.480 0.129 0.000 0.293 7 M C -1.540 174.684 176.300 -0.127 0.000 0.994 7 M CA -0.632 54.409 55.300 -0.433 0.000 0.925 7 M CB 1.853 34.054 32.600 -0.665 0.000 1.577 7 M HN 0.247 nan 8.290 nan 0.000 0.439 8 V N 6.084 125.999 119.914 0.000 0.000 2.439 8 V HA 0.205 4.402 4.120 0.129 0.000 0.271 8 V C 0.412 176.536 176.094 0.051 0.000 1.040 8 V CA -0.143 62.202 62.300 0.076 0.000 1.002 8 V CB 0.281 32.194 31.823 0.150 0.000 1.000 8 V HN 0.813 nan 8.190 nan 0.000 0.477 9 K N 5.790 126.228 120.400 0.063 0.000 2.102 9 K HA 0.279 4.676 4.320 0.129 0.000 0.244 9 K C -1.596 175.029 176.600 0.041 0.000 1.021 9 K CA -1.545 54.777 56.287 0.059 0.000 0.913 9 K CB 0.422 33.027 32.500 0.174 0.000 1.062 9 K HN 0.222 nan 8.250 nan 0.000 0.485 10 P HA -0.242 nan 4.420 nan 0.000 0.216 10 P C 0.682 178.006 177.300 0.041 0.000 1.153 10 P CA 1.559 64.586 63.100 -0.121 0.000 0.858 10 P CB 0.031 31.447 31.700 -0.473 0.000 0.789 11 D N -0.945 119.582 120.400 0.211 0.000 2.144 11 D HA -0.131 4.586 4.640 0.129 0.000 0.199 11 D C 2.216 178.579 176.300 0.104 0.000 0.984 11 D CA 1.786 55.917 54.000 0.219 0.000 0.834 11 D CB -1.562 39.474 40.800 0.393 0.000 0.955 11 D HN 0.160 nan 8.370 nan 0.000 0.465 12 G N 0.862 109.724 108.800 0.102 0.000 2.440 12 G HA2 -0.197 3.840 3.960 0.129 0.000 0.218 12 G HA3 -0.197 3.840 3.960 0.129 0.000 0.218 12 G C 1.921 176.815 174.900 -0.010 0.000 1.154 12 G CA 1.284 46.402 45.100 0.031 0.000 0.767 12 G HN 0.328 nan 8.290 nan 0.000 0.552 13 V N 0.298 120.227 119.914 0.025 0.000 2.379 13 V HA -0.136 4.061 4.120 0.129 0.000 0.245 13 V C 2.905 179.001 176.094 0.003 0.000 1.044 13 V CA 1.593 63.907 62.300 0.024 0.000 1.036 13 V CB -0.367 31.532 31.823 0.126 0.000 0.664 13 V HN 0.296 nan 8.190 nan 0.000 0.453 14 Q N 0.293 120.102 119.800 0.015 0.000 2.181 14 Q HA -0.161 4.256 4.340 0.129 0.000 0.205 14 Q C 2.172 178.158 176.000 -0.023 0.000 0.980 14 Q CA 1.362 57.167 55.803 0.003 0.000 0.862 14 Q CB -0.261 28.485 28.738 0.013 0.000 0.905 14 Q HN 0.587 nan 8.270 nan 0.000 0.429 15 R N -0.641 119.836 120.500 -0.037 0.000 2.334 15 R HA 0.125 4.542 4.340 0.129 0.000 0.220 15 R C 0.729 176.971 176.300 -0.097 0.000 0.917 15 R CA 0.466 56.529 56.100 -0.061 0.000 1.073 15 R CB 0.326 30.591 30.300 -0.060 0.000 1.056 15 R HN 0.312 nan 8.270 nan 0.000 0.506 16 G N 1.243 109.981 108.800 -0.102 0.000 2.225 16 G HA2 -0.246 3.791 3.960 0.129 0.000 0.264 16 G HA3 -0.246 3.791 3.960 0.129 0.000 0.264 16 G C 0.335 175.123 174.900 -0.186 0.000 1.060 16 G CA -0.127 44.894 45.100 -0.132 0.000 0.833 16 G HN 0.328 nan 8.290 nan 0.000 0.498 17 L N -0.722 120.378 121.223 -0.205 0.000 2.693 17 L HA 0.352 4.769 4.340 0.129 0.000 0.235 17 L C 2.650 179.389 176.870 -0.218 0.000 1.127 17 L CA -0.251 54.424 54.840 -0.274 0.000 0.914 17 L CB -0.081 41.775 42.059 -0.339 0.000 1.193 17 L HN 0.374 nan 8.230 nan 0.000 0.502 18 I N 0.490 120.923 120.570 -0.230 0.000 2.118 18 I HA -0.266 3.981 4.170 0.129 0.000 0.241 18 I C 2.607 178.563 176.117 -0.268 0.000 1.070 18 I CA 1.916 63.029 61.300 -0.312 0.000 1.327 18 I CB -0.759 36.903 38.000 -0.563 0.000 1.034 18 I HN 0.315 nan 8.210 nan 0.000 0.405 19 G N 0.074 108.729 108.800 -0.241 0.000 2.418 19 G HA2 -0.314 3.723 3.960 0.129 0.000 0.217 19 G HA3 -0.314 3.723 3.960 0.129 0.000 0.217 19 G C 1.500 176.359 174.900 -0.069 0.000 1.158 19 G CA 1.007 46.017 45.100 -0.151 0.000 0.771 19 G HN 0.346 nan 8.290 nan 0.000 0.545 20 E N 0.765 120.910 120.200 -0.092 0.000 2.070 20 E HA -0.152 4.275 4.350 0.129 0.000 0.197 20 E C 2.388 179.003 176.600 0.025 0.000 1.004 20 E CA 1.201 57.573 56.400 -0.047 0.000 0.805 20 E CB -0.400 29.204 29.700 -0.160 0.000 0.744 20 E HN 0.546 nan 8.360 nan 0.000 0.451 21 I N -0.207 120.376 120.570 0.021 0.000 2.233 21 I HA -0.180 4.067 4.170 0.129 0.000 0.243 21 I C 2.528 178.784 176.117 0.232 0.000 1.093 21 I CA 0.602 61.984 61.300 0.138 0.000 1.380 21 I CB -0.224 37.847 38.000 0.118 0.000 1.067 21 I HN 0.161 nan 8.210 nan 0.000 0.413 22 L N 1.145 122.480 121.223 0.187 0.000 2.012 22 L HA -0.282 4.135 4.340 0.129 0.000 0.210 22 L C 2.694 179.722 176.870 0.264 0.000 1.073 22 L CA 1.755 56.787 54.840 0.321 0.000 0.748 22 L CB -0.330 41.888 42.059 0.264 0.000 0.891 22 L HN 0.176 nan 8.230 nan 0.000 0.431 23 K N -0.353 120.138 120.400 0.151 0.000 2.103 23 K HA -0.237 4.160 4.320 0.129 0.000 0.207 23 K C 2.197 178.831 176.600 0.058 0.000 1.048 23 K CA 1.508 57.859 56.287 0.107 0.000 0.930 23 K CB -0.040 32.497 32.500 0.063 0.000 0.716 23 K HN 0.289 nan 8.250 nan 0.000 0.444 24 R N -0.777 119.748 120.500 0.042 0.000 2.092 24 R HA -0.061 4.356 4.340 0.129 0.000 0.231 24 R C 2.173 178.323 176.300 -0.249 0.000 1.119 24 R CA 1.506 57.562 56.100 -0.073 0.000 0.970 24 R CB -0.229 30.029 30.300 -0.069 0.000 0.864 24 R HN 0.180 nan 8.270 nan 0.000 0.440 25 F N 0.701 120.436 119.950 -0.359 0.000 2.186 25 F HA -0.131 4.471 4.527 0.126 0.000 0.299 25 F C 2.491 177.891 175.800 -0.666 0.000 1.090 25 F CA 1.300 58.832 58.000 -0.780 0.000 1.307 25 F CB -0.038 37.991 39.000 -1.619 0.000 1.019 25 F HN 0.097 nan 8.300 nan 0.000 0.489 26 E N 0.115 120.229 120.200 -0.143 0.000 2.046 26 E HA -0.209 4.218 4.350 0.129 0.000 0.190 26 E C 2.304 178.956 176.600 0.087 0.000 0.982 26 E CA 0.959 57.454 56.400 0.157 0.000 0.800 26 E CB -0.103 29.799 29.700 0.336 0.000 0.756 26 E HN 0.321 nan 8.360 nan 0.000 0.449 27 M N 0.533 120.144 119.600 0.018 0.000 2.082 27 M HA -0.227 4.330 4.480 0.129 0.000 0.258 27 M C 2.330 178.614 176.300 -0.026 0.000 1.069 27 M CA 1.660 56.958 55.300 -0.002 0.000 1.102 27 M CB -0.128 32.453 32.600 -0.032 0.000 1.336 27 M HN -0.089 nan 8.290 nan 0.000 0.404 28 K N -0.128 120.213 120.400 -0.099 0.000 2.211 28 K HA -0.124 4.273 4.320 0.129 0.000 0.204 28 K C 1.095 177.692 176.600 -0.004 0.000 1.047 28 K CA 1.830 58.054 56.287 -0.106 0.000 0.935 28 K CB -0.413 31.938 32.500 -0.249 0.000 0.728 28 K HN 0.534 nan 8.250 nan 0.000 0.452 29 G N -1.143 107.690 108.800 0.055 0.000 2.179 29 G HA2 -0.208 3.829 3.960 0.129 0.000 0.220 29 G HA3 -0.208 3.829 3.960 0.129 0.000 0.220 29 G C -0.080 174.975 174.900 0.259 0.000 0.990 29 G CA 0.128 45.313 45.100 0.141 0.000 0.646 29 G HN 0.195 nan 8.290 nan 0.000 0.517 30 L N 0.470 121.851 121.223 0.264 0.000 2.467 30 L HA 0.338 4.755 4.340 0.129 0.000 0.270 30 L C 1.009 178.240 176.870 0.602 0.000 1.205 30 L CA 0.029 55.123 54.840 0.424 0.000 0.828 30 L CB 0.656 42.955 42.059 0.399 0.000 1.101 30 L HN 0.201 nan 8.230 nan 0.000 0.479 31 K N 2.368 123.089 120.400 0.535 0.000 2.211 31 K HA 0.295 4.693 4.320 0.129 0.000 0.275 31 K C -0.709 176.122 176.600 0.385 0.000 1.024 31 K CA -0.823 55.715 56.287 0.418 0.000 0.887 31 K CB 1.109 33.695 32.500 0.144 0.000 1.084 31 K HN 0.313 nan 8.250 nan 0.000 0.463 32 L N 6.430 127.810 121.223 0.260 0.000 2.410 32 L HA 0.066 4.483 4.340 0.129 0.000 0.273 32 L C 0.325 177.183 176.870 -0.021 0.000 1.144 32 L CA 0.408 55.020 54.840 -0.379 0.000 0.863 32 L CB 0.481 42.196 42.059 -0.573 0.000 1.140 32 L HN 0.798 nan 8.230 nan 0.000 0.463 33 I N 4.147 124.577 120.570 -0.233 0.000 3.300 33 I HA 0.386 4.633 4.170 0.129 0.000 0.279 33 I C 0.723 176.668 176.117 -0.287 0.000 1.172 33 I CA 0.645 61.872 61.300 -0.121 0.000 1.431 33 I CB -0.909 37.023 38.000 -0.115 0.000 1.240 33 I HN 0.682 nan 8.210 nan 0.000 0.453 34 A N 0.502 123.019 122.820 -0.504 0.000 2.574 34 A HA 0.875 5.272 4.320 0.129 0.000 0.297 34 A C -1.298 175.960 177.584 -0.542 0.000 1.062 34 A CA -0.061 51.582 52.037 -0.656 0.000 0.686 34 A CB 1.787 19.977 19.000 -1.350 0.000 1.285 34 A HN 0.186 nan 8.150 nan 0.000 0.403 35 A N 1.661 124.355 122.820 -0.209 0.000 2.547 35 A HA 0.875 5.273 4.320 0.129 0.000 0.297 35 A C -0.965 176.635 177.584 0.027 0.000 1.056 35 A CA -0.241 51.734 52.037 -0.102 0.000 0.688 35 A CB 1.355 20.255 19.000 -0.167 0.000 1.282 35 A HN 1.655 nan 8.150 nan 0.000 0.400 36 K N 0.809 121.090 120.400 -0.199 0.000 2.598 36 K HA 0.576 4.973 4.320 0.129 0.000 0.271 36 K C -2.040 174.476 176.600 -0.141 0.000 0.947 36 K CA -0.702 55.526 56.287 -0.097 0.000 0.854 36 K CB 1.292 33.794 32.500 0.004 0.000 1.401 36 K HN 0.534 nan 8.250 nan 0.000 0.415 37 F N 2.771 122.716 119.950 -0.009 0.000 2.410 37 F HA 0.411 5.015 4.527 0.129 0.000 0.349 37 F C -0.495 175.335 175.800 0.049 0.000 1.117 37 F CA -0.199 57.887 58.000 0.143 0.000 1.104 37 F CB 1.060 40.221 39.000 0.268 0.000 1.122 37 F HN 0.741 nan 8.300 nan 0.000 0.483 38 E N 4.107 124.120 120.200 -0.312 0.000 2.407 38 E HA 0.199 4.627 4.350 0.129 0.000 0.279 38 E C -1.847 174.579 176.600 -0.290 0.000 1.012 38 E CA -0.982 55.259 56.400 -0.265 0.000 0.800 38 E CB 1.351 30.988 29.700 -0.105 0.000 1.276 38 E HN 0.611 nan 8.360 nan 0.000 0.452 39 H N 2.563 121.470 119.070 -0.271 0.000 2.705 39 H HA 0.315 4.948 4.556 0.128 0.000 0.291 39 H C -2.170 173.088 175.328 -0.116 0.000 1.085 39 H CA -1.729 54.195 56.048 -0.208 0.000 1.357 39 H CB 0.964 30.611 29.762 -0.192 0.000 1.419 39 H HN 0.391 nan 8.280 nan 0.000 0.462 40 P HA 0.029 nan 4.420 nan 0.000 0.274 40 P C -0.249 177.079 177.300 0.046 0.000 1.231 40 P CA -0.374 62.748 63.100 0.036 0.000 0.790 40 P CB 0.826 32.614 31.700 0.146 0.000 0.951 41 T N -1.104 113.429 114.554 -0.035 0.000 2.910 41 T HA 0.186 4.613 4.350 0.129 0.000 0.293 41 T C 1.252 175.923 174.700 -0.047 0.000 1.015 41 T CA -0.643 61.440 62.100 -0.028 0.000 1.094 41 T CB 0.559 69.383 68.868 -0.073 0.000 0.968 41 T HN 0.234 nan 8.240 nan 0.000 0.521 42 M N 1.757 121.351 119.600 -0.011 0.000 2.144 42 M HA -0.102 4.455 4.480 0.129 0.000 0.260 42 M C 1.105 177.385 176.300 -0.033 0.000 1.067 42 M CA 1.793 57.086 55.300 -0.013 0.000 1.095 42 M CB -1.292 31.308 32.600 0.001 0.000 1.365 42 M HN 0.810 nan 8.290 nan 0.000 0.406 43 D N -0.821 119.548 120.400 -0.052 0.000 2.092 43 D HA -0.174 4.543 4.640 0.129 0.000 0.193 43 D C 2.026 178.262 176.300 -0.108 0.000 0.994 43 D CA 1.800 55.765 54.000 -0.059 0.000 0.828 43 D CB -0.619 40.141 40.800 -0.067 0.000 0.963 43 D HN 0.281 nan 8.370 nan 0.000 0.450 44 V N 0.531 120.317 119.914 -0.214 0.000 2.287 44 V HA -0.230 3.967 4.120 0.129 0.000 0.248 44 V C 2.482 178.367 176.094 -0.348 0.000 1.053 44 V CA 1.194 63.244 62.300 -0.418 0.000 1.027 44 V CB -0.459 30.941 31.823 -0.705 0.000 0.646 44 V HN 0.129 nan 8.190 nan 0.000 0.447 45 V N 0.271 120.080 119.914 -0.175 0.000 2.255 45 V HA -0.281 3.916 4.120 0.129 0.000 0.247 45 V C 2.709 178.955 176.094 0.253 0.000 1.051 45 V CA 2.170 64.528 62.300 0.097 0.000 1.018 45 V CB -1.208 30.703 31.823 0.148 0.000 0.641 45 V HN 0.572 nan 8.190 nan 0.000 0.445 46 A N -1.205 121.710 122.820 0.157 0.000 1.972 46 A HA -0.309 4.088 4.320 0.129 0.000 0.219 46 A C 2.210 179.980 177.584 0.310 0.000 1.169 46 A CA 2.191 54.399 52.037 0.286 0.000 0.635 46 A CB -0.488 18.654 19.000 0.235 0.000 0.810 46 A HN 0.623 nan 8.150 nan 0.000 0.446 47 Q N -1.590 118.292 119.800 0.137 0.000 2.083 47 Q HA -0.190 4.227 4.340 0.129 0.000 0.198 47 Q C 1.974 178.023 176.000 0.082 0.000 0.969 47 Q CA 1.625 57.470 55.803 0.071 0.000 0.838 47 Q CB -0.228 28.486 28.738 -0.040 0.000 0.900 47 Q HN 0.912 nan 8.270 nan 0.000 0.436 48 H N -1.070 117.980 119.070 -0.035 0.000 2.352 48 H HA -0.175 4.458 4.556 0.128 0.000 0.299 48 H C 0.268 175.584 175.328 -0.020 0.000 1.097 48 H CA 1.900 57.920 56.048 -0.046 0.000 1.311 48 H CB -0.015 29.741 29.762 -0.011 0.000 1.377 48 H HN 0.302 nan 8.280 nan 0.000 0.504 49 Y N 0.453 120.920 120.300 0.278 0.000 2.718 49 Y HA 0.108 4.736 4.550 0.129 0.000 0.322 49 Y C 2.062 178.188 175.900 0.376 0.000 1.122 49 Y CA -0.262 58.027 58.100 0.314 0.000 1.348 49 Y CB -0.137 38.558 38.460 0.391 0.000 1.174 49 Y HN 0.525 nan 8.280 nan 0.000 0.523 50 C N -1.764 117.719 119.300 0.305 0.000 2.435 50 C HA -0.101 4.436 4.460 0.129 0.000 0.279 50 C C 2.518 177.556 174.990 0.079 0.000 1.321 50 C CA 1.269 60.386 59.018 0.165 0.000 1.752 50 C CB -1.222 26.565 27.740 0.078 0.000 1.959 50 C HN 0.634 nan 8.230 nan 0.000 0.500 51 E N 0.481 120.757 120.200 0.127 0.000 2.273 51 E HA -0.258 4.169 4.350 0.129 0.000 0.198 51 E C 1.261 177.786 176.600 -0.125 0.000 1.002 51 E CA 1.981 58.383 56.400 0.002 0.000 0.828 51 E CB -1.305 28.396 29.700 0.001 0.000 0.747 51 E HN 1.008 nan 8.360 nan 0.000 0.491 52 H N -1.394 117.684 119.070 0.012 0.000 2.487 52 H HA 0.434 5.067 4.556 0.128 0.000 0.290 52 H C 2.154 177.170 175.328 -0.519 0.000 1.081 52 H CA 0.499 56.500 56.048 -0.078 0.000 1.116 52 H CB 0.377 30.257 29.762 0.196 0.000 1.560 52 H HN 0.452 nan 8.280 nan 0.000 0.548 53 K N 0.587 120.653 120.400 -0.558 0.000 2.015 53 K HA -0.145 4.252 4.320 0.129 0.000 0.216 53 K C 1.117 177.235 176.600 -0.802 0.000 1.052 53 K CA 1.871 57.570 56.287 -0.979 0.000 0.937 53 K CB -1.270 30.954 32.500 -0.461 0.000 0.719 53 K HN 0.625 nan 8.250 nan 0.000 0.446 54 D N 0.750 120.901 120.400 -0.415 0.000 2.473 54 D HA 0.610 5.328 4.640 0.129 0.000 0.226 54 D C -0.365 175.789 176.300 -0.242 0.000 1.089 54 D CA -0.224 53.617 54.000 -0.264 0.000 0.883 54 D CB 0.328 41.026 40.800 -0.171 0.000 1.029 54 D HN 0.426 nan 8.370 nan 0.000 0.517 55 K N 1.664 121.917 120.400 -0.246 0.000 2.589 55 K HA 0.444 4.841 4.320 0.129 0.000 0.265 55 K C -2.123 174.305 176.600 -0.287 0.000 0.935 55 K CA -0.996 55.088 56.287 -0.338 0.000 0.850 55 K CB 2.380 34.518 32.500 -0.603 0.000 1.372 55 K HN 0.068 nan 8.250 nan 0.000 0.420 56 P HA -0.153 nan 4.420 nan 0.000 0.216 56 P C 0.483 177.777 177.300 -0.010 0.000 1.154 56 P CA 1.343 64.399 63.100 -0.073 0.000 0.865 56 P CB -0.021 31.694 31.700 0.025 0.000 0.789 57 F N -4.500 115.501 119.950 0.084 0.000 2.773 57 F HA 0.278 4.882 4.527 0.128 0.000 0.304 57 F C 1.774 177.616 175.800 0.069 0.000 1.129 57 F CA -0.592 57.436 58.000 0.046 0.000 1.378 57 F CB -1.215 37.785 39.000 0.001 0.000 1.095 57 F HN -0.212 nan 8.300 nan 0.000 0.565 58 F N 2.863 122.749 119.950 -0.106 0.000 2.075 58 F HA -0.061 4.543 4.527 0.128 0.000 0.297 58 F C 2.439 178.236 175.800 -0.004 0.000 1.113 58 F CA 2.474 60.443 58.000 -0.053 0.000 1.218 58 F CB -0.884 38.069 39.000 -0.079 0.000 0.984 58 F HN 0.013 nan 8.300 nan 0.000 0.472 59 K N -0.106 120.261 120.400 -0.054 0.000 2.147 59 K HA -0.147 4.251 4.320 0.129 0.000 0.205 59 K C 1.752 178.286 176.600 -0.111 0.000 1.049 59 K CA 1.995 58.201 56.287 -0.135 0.000 0.936 59 K CB -1.267 31.225 32.500 -0.013 0.000 0.722 59 K HN 0.426 nan 8.250 nan 0.000 0.446 60 D N -0.071 120.304 120.400 -0.042 0.000 2.137 60 D HA -0.049 4.668 4.640 0.129 0.000 0.202 60 D C 1.913 178.191 176.300 -0.036 0.000 0.970 60 D CA 0.966 54.953 54.000 -0.021 0.000 0.837 60 D CB -0.199 40.600 40.800 -0.002 0.000 0.981 60 D HN 0.237 nan 8.370 nan 0.000 0.475 61 L N 0.996 122.168 121.223 -0.084 0.000 1.989 61 L HA -0.172 4.246 4.340 0.129 0.000 0.211 61 L C 2.208 178.968 176.870 -0.183 0.000 1.071 61 L CA 1.691 56.432 54.840 -0.166 0.000 0.749 61 L CB -0.832 41.079 42.059 -0.246 0.000 0.890 61 L HN 0.063 nan 8.230 nan 0.000 0.431 62 C N -0.149 118.976 119.300 -0.293 0.000 2.413 62 C HA -0.154 4.383 4.460 0.129 0.000 0.276 62 C C 2.365 177.318 174.990 -0.061 0.000 1.236 62 C CA 0.758 59.649 59.018 -0.213 0.000 1.735 62 C CB -1.238 26.253 27.740 -0.415 0.000 2.031 62 C HN 0.587 nan 8.230 nan 0.000 0.474 63 D N 0.199 120.570 120.400 -0.050 0.000 2.116 63 D HA -0.152 4.565 4.640 0.129 0.000 0.193 63 D C 1.747 178.107 176.300 0.101 0.000 0.998 63 D CA 1.193 55.206 54.000 0.022 0.000 0.836 63 D CB -0.621 40.188 40.800 0.015 0.000 0.951 63 D HN 0.495 nan 8.370 nan 0.000 0.449 64 F N 0.861 120.798 119.950 -0.022 0.000 2.091 64 F HA -0.210 4.394 4.527 0.128 0.000 0.299 64 F C 2.105 177.936 175.800 0.052 0.000 1.103 64 F CA 1.263 59.278 58.000 0.025 0.000 1.228 64 F CB -0.322 38.668 39.000 -0.016 0.000 0.984 64 F HN -0.118 nan 8.300 nan 0.000 0.477 65 I N 0.095 120.655 120.570 -0.017 0.000 2.277 65 I HA -0.226 4.021 4.170 0.129 0.000 0.243 65 I C 2.773 178.837 176.117 -0.087 0.000 1.094 65 I CA 1.471 62.725 61.300 -0.076 0.000 1.393 65 I CB -0.719 37.403 38.000 0.204 0.000 1.078 65 I HN 0.304 nan 8.210 nan 0.000 0.417 66 S N -0.616 115.072 115.700 -0.019 0.000 2.402 66 S HA -0.295 4.252 4.470 0.129 0.000 0.229 66 S C 2.153 176.644 174.600 -0.182 0.000 1.021 66 S CA 1.394 59.559 58.200 -0.058 0.000 0.974 66 S CB -0.756 62.450 63.200 0.012 0.000 0.800 66 S HN 0.566 nan 8.310 nan 0.000 0.484 67 H N 2.323 121.272 119.070 -0.201 0.000 2.387 67 H HA 0.242 4.875 4.556 0.129 0.000 0.299 67 H C 1.314 176.359 175.328 -0.472 0.000 1.099 67 H CA 1.163 57.075 56.048 -0.226 0.000 1.315 67 H CB -0.902 28.797 29.762 -0.106 0.000 1.380 67 H HN 0.741 nan 8.280 nan 0.000 0.513 68 G N -0.722 107.753 108.800 -0.540 0.000 2.698 68 G HA2 -0.242 3.795 3.960 0.129 0.000 0.233 68 G HA3 -0.242 3.795 3.960 0.129 0.000 0.233 68 G C -2.198 172.410 174.900 -0.486 0.000 1.352 68 G CA -0.313 44.448 45.100 -0.566 0.000 0.879 68 G HN 0.554 nan 8.290 nan 0.000 0.567 69 P HA 0.604 nan 4.420 nan 0.000 0.279 69 P C -0.006 177.181 177.300 -0.188 0.000 1.276 69 P CA 0.305 63.195 63.100 -0.350 0.000 0.801 69 P CB 1.428 32.890 31.700 -0.396 0.000 1.127 70 V N -3.342 116.482 119.914 -0.149 0.000 3.040 70 V HA 0.651 4.848 4.120 0.129 0.000 0.312 70 V C -1.259 174.961 176.094 0.210 0.000 1.115 70 V CA -1.075 61.223 62.300 -0.004 0.000 0.998 70 V CB 2.040 33.795 31.823 -0.113 0.000 1.042 70 V HN 0.432 nan 8.190 nan 0.000 0.433 71 F N 2.607 122.611 119.950 0.090 0.000 2.427 71 F HA 0.736 5.339 4.527 0.126 0.000 0.348 71 F C 0.083 175.886 175.800 0.005 0.000 1.125 71 F CA -0.473 57.617 58.000 0.151 0.000 0.989 71 F CB 0.720 39.807 39.000 0.146 0.000 1.165 71 F HN 0.796 nan 8.300 nan 0.000 0.442 72 C N 7.009 126.074 119.300 -0.390 0.000 2.401 72 C HA 0.735 5.272 4.460 0.129 0.000 0.365 72 C C 0.024 174.928 174.990 -0.144 0.000 1.250 72 C CA -0.728 58.143 59.018 -0.245 0.000 2.131 72 C CB 0.358 27.995 27.740 -0.171 0.000 2.445 72 C HN 0.857 nan 8.230 nan 0.000 0.550 73 M N 2.637 122.232 119.600 -0.009 0.000 2.531 73 M HA 0.611 5.168 4.480 0.129 0.000 0.286 73 M C -1.186 175.080 176.300 -0.058 0.000 1.232 73 M CA -0.266 54.982 55.300 -0.087 0.000 0.877 73 M CB 1.961 34.508 32.600 -0.088 0.000 1.726 73 M HN 0.479 nan 8.290 nan 0.000 0.463 74 I N 0.759 121.107 120.570 -0.371 0.000 2.465 74 I HA 0.465 4.712 4.170 0.129 0.000 0.291 74 I C -1.700 174.193 176.117 -0.373 0.000 1.014 74 I CA -0.368 60.793 61.300 -0.232 0.000 1.093 74 I CB 1.711 39.554 38.000 -0.262 0.000 1.267 74 I HN 0.655 nan 8.210 nan 0.000 0.431 75 W N 4.396 125.697 121.300 0.002 0.000 2.785 75 W HA 0.513 5.246 4.660 0.121 0.000 0.333 75 W C -0.258 176.312 176.519 0.086 0.000 1.062 75 W CA -0.428 56.957 57.345 0.067 0.000 1.233 75 W CB 1.702 31.221 29.460 0.098 0.000 1.413 75 W HN 0.334 nan 8.180 nan 0.000 0.489 76 E N 1.709 122.116 120.200 0.344 0.000 2.212 76 E HA 0.764 5.191 4.350 0.129 0.000 0.268 76 E C -0.140 176.573 176.600 0.189 0.000 0.902 76 E CA -0.648 55.873 56.400 0.202 0.000 0.779 76 E CB 1.724 31.503 29.700 0.133 0.000 1.172 76 E HN 0.665 nan 8.360 nan 0.000 0.409 77 G N 3.093 111.906 108.800 0.020 0.000 2.338 77 G HA2 0.203 4.241 3.960 0.129 0.000 0.295 77 G HA3 0.203 4.241 3.960 0.129 0.000 0.295 77 G C -3.097 171.615 174.900 -0.315 0.000 1.461 77 G CA -1.048 43.898 45.100 -0.257 0.000 0.817 77 G HN 0.349 nan 8.290 nan 0.000 0.556 78 P HA 0.260 nan 4.420 nan 0.000 0.263 78 P C -0.011 177.201 177.300 -0.146 0.000 1.195 78 P CA 0.663 63.590 63.100 -0.289 0.000 0.762 78 P CB 0.246 31.762 31.700 -0.306 0.000 0.799 79 E N 1.541 121.694 120.200 -0.078 0.000 2.360 79 E HA -0.308 4.119 4.350 0.129 0.000 0.238 79 E C 0.959 177.554 176.600 -0.007 0.000 1.186 79 E CA 0.324 56.705 56.400 -0.031 0.000 0.719 79 E CB -1.351 28.332 29.700 -0.028 0.000 1.236 79 E HN 0.583 nan 8.360 nan 0.000 0.386 80 A N -0.093 122.733 122.820 0.010 0.000 1.972 80 A HA -0.153 4.244 4.320 0.129 0.000 0.219 80 A C 1.969 179.610 177.584 0.095 0.000 1.169 80 A CA 1.579 53.658 52.037 0.070 0.000 0.635 80 A CB -0.136 18.935 19.000 0.118 0.000 0.810 80 A HN 0.403 nan 8.150 nan 0.000 0.446 81 I N -0.734 119.881 120.570 0.075 0.000 2.162 81 I HA -0.223 4.024 4.170 0.129 0.000 0.238 81 I C 2.472 178.625 176.117 0.060 0.000 1.076 81 I CA 1.752 63.101 61.300 0.081 0.000 1.353 81 I CB -0.237 37.806 38.000 0.072 0.000 1.063 81 I HN 0.324 nan 8.210 nan 0.000 0.408 82 K N 1.391 121.813 120.400 0.037 0.000 2.113 82 K HA -0.209 4.188 4.320 0.129 0.000 0.208 82 K C 2.101 178.707 176.600 0.009 0.000 1.047 82 K CA 1.652 57.951 56.287 0.020 0.000 0.928 82 K CB -0.138 32.367 32.500 0.009 0.000 0.716 82 K HN 0.277 nan 8.250 nan 0.000 0.446 83 I N 0.357 120.933 120.570 0.009 0.000 2.252 83 I HA -0.168 4.080 4.170 0.129 0.000 0.245 83 I C 2.422 178.517 176.117 -0.037 0.000 1.102 83 I CA 1.194 62.478 61.300 -0.027 0.000 1.385 83 I CB -0.559 37.424 38.000 -0.029 0.000 1.064 83 I HN 0.408 nan 8.210 nan 0.000 0.414 84 G N 0.822 109.670 108.800 0.079 0.000 2.459 84 G HA2 -0.260 3.777 3.960 0.129 0.000 0.217 84 G HA3 -0.260 3.777 3.960 0.129 0.000 0.217 84 G C 1.766 176.725 174.900 0.099 0.000 1.183 84 G CA 0.598 45.823 45.100 0.209 0.000 0.776 84 G HN 0.283 nan 8.290 nan 0.000 0.552 85 R N 0.240 120.769 120.500 0.049 0.000 2.096 85 R HA -0.103 4.314 4.340 0.129 0.000 0.240 85 R C 2.493 178.790 176.300 -0.005 0.000 1.139 85 R CA 1.491 57.603 56.100 0.021 0.000 0.952 85 R CB -0.347 29.963 30.300 0.018 0.000 0.854 85 R HN 0.277 nan 8.270 nan 0.000 0.436 86 N N 0.649 119.331 118.700 -0.030 0.000 2.120 86 N HA -0.130 4.687 4.740 0.129 0.000 0.188 86 N C 1.807 177.264 175.510 -0.089 0.000 1.024 86 N CA 1.132 54.149 53.050 -0.055 0.000 0.852 86 N CB -0.199 38.248 38.487 -0.066 0.000 1.003 86 N HN 0.219 nan 8.380 nan 0.000 0.424 87 L N -0.130 121.001 121.223 -0.152 0.000 2.109 87 L HA -0.035 4.382 4.340 0.129 0.000 0.207 87 L C 2.065 178.877 176.870 -0.096 0.000 1.086 87 L CA 0.638 55.338 54.840 -0.233 0.000 0.760 87 L CB -0.237 41.455 42.059 -0.611 0.000 0.910 87 L HN -0.005 nan 8.230 nan 0.000 0.437 88 V N -0.746 119.162 119.914 -0.009 0.000 2.407 88 V HA 0.158 4.355 4.120 0.129 0.000 0.245 88 V C 1.138 177.257 176.094 0.041 0.000 1.041 88 V CA 1.149 63.487 62.300 0.063 0.000 1.040 88 V CB -0.351 31.532 31.823 0.102 0.000 0.671 88 V HN 0.669 nan 8.190 nan 0.000 0.455 89 G N -0.775 108.035 108.800 0.017 0.000 2.498 89 G HA2 -0.113 3.924 3.960 0.129 0.000 0.651 89 G HA3 -0.113 3.924 3.960 0.129 0.000 0.651 89 G C -0.800 174.114 174.900 0.022 0.000 1.284 89 G CA -0.492 44.616 45.100 0.013 0.000 0.950 89 G HN 0.267 nan 8.290 nan 0.000 0.511 90 L N 0.147 121.382 121.223 0.020 0.000 2.439 90 L HA 0.350 4.767 4.340 0.129 0.000 0.261 90 L C 2.393 179.284 176.870 0.035 0.000 1.153 90 L CA -0.028 54.827 54.840 0.025 0.000 0.808 90 L CB 0.530 42.600 42.059 0.018 0.000 1.126 90 L HN 0.830 nan 8.230 nan 0.000 0.460 91 T N -0.326 114.253 114.554 0.040 0.000 2.680 91 T HA -0.201 4.226 4.350 0.129 0.000 0.268 91 T C 0.915 175.636 174.700 0.035 0.000 1.033 91 T CA 1.830 63.958 62.100 0.046 0.000 1.152 91 T CB -0.162 68.735 68.868 0.048 0.000 0.859 91 T HN 0.635 nan 8.240 nan 0.000 0.452 92 S N 1.290 117.005 115.700 0.025 0.000 2.438 92 S HA 0.303 4.850 4.470 0.129 0.000 0.293 92 S C -2.102 172.513 174.600 0.025 0.000 1.141 92 S CA -1.766 56.445 58.200 0.019 0.000 1.080 92 S CB 1.663 64.868 63.200 0.008 0.000 0.978 92 S HN -0.080 nan 8.310 nan 0.000 0.479 93 P HA -0.089 nan 4.420 nan 0.000 0.218 93 P C 1.547 178.860 177.300 0.021 0.000 1.149 93 P CA 0.424 63.546 63.100 0.037 0.000 0.817 93 P CB 0.087 31.821 31.700 0.058 0.000 0.785 94 V N 0.234 120.159 119.914 0.018 0.000 2.490 94 V HA -0.180 4.018 4.120 0.129 0.000 0.250 94 V C 1.838 177.935 176.094 0.004 0.000 1.061 94 V CA 1.954 64.260 62.300 0.010 0.000 1.064 94 V CB -0.781 31.048 31.823 0.010 0.000 0.670 94 V HN 0.050 nan 8.190 nan 0.000 0.461 95 E N 0.134 120.337 120.200 0.006 0.000 2.447 95 E HA 0.137 4.564 4.350 0.129 0.000 0.195 95 E C 0.981 177.581 176.600 0.001 0.000 1.028 95 E CA 0.076 56.477 56.400 0.003 0.000 0.876 95 E CB 0.182 29.885 29.700 0.006 0.000 0.885 95 E HN 0.530 nan 8.360 nan 0.000 0.500 96 S N 1.253 116.954 115.700 0.002 0.000 2.528 96 S HA 0.422 4.970 4.470 0.129 0.000 0.277 96 S C 0.219 174.809 174.600 -0.016 0.000 1.297 96 S CA -0.450 57.748 58.200 -0.002 0.000 1.052 96 S CB 1.336 64.540 63.200 0.007 0.000 0.917 96 S HN 0.234 nan 8.310 nan 0.000 0.492 97 A N 2.695 125.502 122.820 -0.022 0.000 2.351 97 A HA 0.664 5.062 4.320 0.129 0.000 0.257 97 A C 0.692 178.245 177.584 -0.050 0.000 1.087 97 A CA -0.450 51.567 52.037 -0.033 0.000 0.798 97 A CB -0.100 18.882 19.000 -0.031 0.000 1.033 97 A HN 1.059 nan 8.150 nan 0.000 0.488 98 A N 0.157 122.941 122.820 -0.060 0.000 2.520 98 A HA 0.471 4.868 4.320 0.129 0.000 0.235 98 A C 1.626 179.158 177.584 -0.087 0.000 1.065 98 A CA 0.981 52.966 52.037 -0.086 0.000 0.764 98 A CB -0.580 18.372 19.000 -0.081 0.000 1.002 98 A HN 2.747 nan 8.150 nan 0.000 0.502 99 G N 0.313 109.044 108.800 -0.116 0.000 2.279 99 G HA2 -0.174 3.863 3.960 0.129 0.000 0.223 99 G HA3 -0.174 3.863 3.960 0.129 0.000 0.223 99 G C 0.729 175.572 174.900 -0.095 0.000 1.015 99 G CA 0.926 45.964 45.100 -0.102 0.000 0.621 99 G HN 2.109 nan 8.290 nan 0.000 0.506 100 T N -0.617 113.888 114.554 -0.081 0.000 2.816 100 T HA 0.696 5.124 4.350 0.129 0.000 0.282 100 T C 1.737 176.422 174.700 -0.025 0.000 0.993 100 T CA -0.002 62.067 62.100 -0.052 0.000 0.994 100 T CB 1.505 70.354 68.868 -0.032 0.000 1.025 100 T HN 0.259 nan 8.240 nan 0.000 0.529 101 I N 0.473 121.077 120.570 0.057 0.000 2.127 101 I HA -0.143 4.104 4.170 0.129 0.000 0.241 101 I C 3.094 179.329 176.117 0.197 0.000 1.075 101 I CA 1.436 62.857 61.300 0.202 0.000 1.334 101 I CB -0.318 37.823 38.000 0.235 0.000 1.040 101 I HN 0.653 nan 8.210 nan 0.000 0.405 102 R N 0.369 120.940 120.500 0.119 0.000 2.115 102 R HA -0.049 4.368 4.340 0.129 0.000 0.226 102 R C 2.372 178.697 176.300 0.040 0.000 1.100 102 R CA 1.187 57.349 56.100 0.105 0.000 0.980 102 R CB -0.575 29.776 30.300 0.084 0.000 0.875 102 R HN 0.459 nan 8.270 nan 0.000 0.445 103 G N 0.839 109.631 108.800 -0.013 0.000 2.421 103 G HA2 -0.208 3.830 3.960 0.129 0.000 0.217 103 G HA3 -0.208 3.830 3.960 0.129 0.000 0.217 103 G C 0.818 175.640 174.900 -0.130 0.000 1.143 103 G CA 0.675 45.742 45.100 -0.056 0.000 0.784 103 G HN 0.185 nan 8.290 nan 0.000 0.541 104 D N -0.221 120.028 120.400 -0.252 0.000 2.213 104 D HA 0.068 4.785 4.640 0.129 0.000 0.205 104 D C 1.374 177.302 176.300 -0.620 0.000 0.961 104 D CA 0.591 54.263 54.000 -0.546 0.000 0.853 104 D CB 0.009 40.266 40.800 -0.906 0.000 0.967 104 D HN 0.417 nan 8.370 nan 0.000 0.496 105 F N -0.277 119.682 119.950 0.015 0.000 2.767 105 F HA 0.351 4.954 4.527 0.127 0.000 0.323 105 F C 1.342 177.161 175.800 0.031 0.000 1.091 105 F CA -0.470 57.542 58.000 0.020 0.000 1.192 105 F CB 0.494 39.508 39.000 0.023 0.000 1.056 105 F HN -0.226 nan 8.300 nan 0.000 0.571 106 G N -0.043 108.864 108.800 0.179 0.000 2.434 106 G HA2 0.529 4.566 3.960 0.129 0.000 0.330 106 G HA3 0.529 4.566 3.960 0.129 0.000 0.330 106 G C 0.117 175.075 174.900 0.097 0.000 1.155 106 G CA -0.261 44.927 45.100 0.147 0.000 0.917 106 G HN -0.089 nan 8.290 nan 0.000 0.493 107 V N 0.233 120.208 119.914 0.102 0.000 3.103 107 V HA 0.203 4.400 4.120 0.129 0.000 0.229 107 V C 0.818 176.957 176.094 0.076 0.000 1.304 107 V CA 0.997 63.342 62.300 0.076 0.000 1.298 107 V CB 0.335 32.200 31.823 0.071 0.000 1.093 107 V HN 0.772 nan 8.190 nan 0.000 0.489 108 V N -0.830 119.150 119.914 0.111 0.000 3.113 108 V HA 0.645 4.842 4.120 0.129 0.000 0.316 108 V C 0.786 176.918 176.094 0.063 0.000 1.125 108 V CA -0.143 62.208 62.300 0.085 0.000 1.026 108 V CB 1.981 33.864 31.823 0.100 0.000 1.080 108 V HN 0.301 nan 8.190 nan 0.000 0.444 109 K N 0.934 121.326 120.400 -0.013 0.000 2.211 109 K HA 0.129 4.526 4.320 0.129 0.000 0.201 109 K C 1.384 177.901 176.600 -0.139 0.000 1.052 109 K CA 1.589 57.847 56.287 -0.047 0.000 0.973 109 K CB -0.316 32.149 32.500 -0.058 0.000 0.766 109 K HN 0.677 nan 8.250 nan 0.000 0.466 110 N N 0.008 118.535 118.700 -0.289 0.000 2.443 110 N HA -0.091 4.726 4.740 0.129 0.000 0.184 110 N C -0.589 174.452 175.510 -0.782 0.000 1.037 110 N CA 0.838 53.512 53.050 -0.627 0.000 0.896 110 N CB 0.050 38.001 38.487 -0.892 0.000 0.959 110 N HN 0.187 nan 8.380 nan 0.000 0.442 111 F N 0.193 120.104 119.950 -0.066 0.000 2.564 111 F HA 0.279 4.883 4.527 0.128 0.000 0.329 111 F C 0.353 176.188 175.800 0.059 0.000 1.458 111 F CA -1.187 56.818 58.000 0.009 0.000 1.117 111 F CB -0.100 38.907 39.000 0.012 0.000 1.383 111 F HN -0.056 nan 8.300 nan 0.000 0.571 112 N N 0.561 119.376 118.700 0.192 0.000 2.273 112 N HA 0.204 5.021 4.740 0.129 0.000 0.231 112 N C 0.908 176.524 175.510 0.177 0.000 1.134 112 N CA -0.149 52.997 53.050 0.161 0.000 0.856 112 N CB -0.030 38.520 38.487 0.105 0.000 1.068 112 N HN 0.569 nan 8.380 nan 0.000 0.510 113 I N -2.725 117.972 120.570 0.212 0.000 4.327 113 I HA -0.323 3.924 4.170 0.129 0.000 0.074 113 I C -0.210 175.997 176.117 0.150 0.000 0.569 113 I CA 1.476 62.883 61.300 0.178 0.000 1.123 113 I CB -0.882 37.211 38.000 0.154 0.000 1.000 113 I HN 0.187 nan 8.210 nan 0.000 0.171 114 V N -0.192 119.811 119.914 0.149 0.000 3.012 114 V HA 0.596 4.793 4.120 0.129 0.000 0.307 114 V C -1.055 175.125 176.094 0.143 0.000 1.166 114 V CA -0.449 61.924 62.300 0.121 0.000 0.974 114 V CB 2.044 33.930 31.823 0.105 0.000 1.040 114 V HN 0.299 nan 8.190 nan 0.000 0.428 115 H N 4.367 123.438 119.070 0.001 0.000 2.463 115 H HA 0.864 5.497 4.556 0.128 0.000 0.332 115 H C -0.309 175.007 175.328 -0.019 0.000 1.127 115 H CA 0.391 56.449 56.048 0.016 0.000 1.238 115 H CB 1.827 31.585 29.762 -0.008 0.000 1.478 115 H HN 1.059 nan 8.280 nan 0.000 0.499 116 A N 3.467 125.875 122.820 -0.688 0.000 2.371 116 A HA 0.440 4.837 4.320 0.129 0.000 0.311 116 A C -0.398 176.805 177.584 -0.634 0.000 1.068 116 A CA -0.787 50.933 52.037 -0.529 0.000 0.744 116 A CB 1.099 20.023 19.000 -0.126 0.000 1.239 116 A HN 0.792 nan 8.150 nan 0.000 0.435 117 S N 0.954 116.526 115.700 -0.214 0.000 2.642 117 S HA 0.004 4.551 4.470 0.129 0.000 0.308 117 S C 1.512 176.130 174.600 0.030 0.000 1.255 117 S CA 0.726 58.967 58.200 0.069 0.000 1.057 117 S CB 0.782 64.101 63.200 0.198 0.000 0.785 117 S HN 0.911 nan 8.310 nan 0.000 0.500 118 S N 2.012 117.762 115.700 0.083 0.000 2.406 118 S HA 0.109 4.656 4.470 0.129 0.000 0.224 118 S C 0.699 175.342 174.600 0.071 0.000 1.030 118 S CA 0.726 58.970 58.200 0.074 0.000 0.958 118 S CB 0.003 63.270 63.200 0.111 0.000 0.811 118 S HN 0.911 nan 8.310 nan 0.000 0.489 119 S N -1.330 114.420 115.700 0.083 0.000 2.656 119 S HA 0.766 5.314 4.470 0.129 0.000 0.273 119 S C 0.726 175.371 174.600 0.075 0.000 1.168 119 S CA -0.227 58.014 58.200 0.068 0.000 0.817 119 S CB 0.858 64.094 63.200 0.060 0.000 1.146 119 S HN 0.225 nan 8.310 nan 0.000 0.475 120 A N 0.679 123.534 122.820 0.060 0.000 1.908 120 A HA -0.078 4.319 4.320 0.129 0.000 0.218 120 A C 1.970 179.593 177.584 0.064 0.000 1.181 120 A CA 1.953 54.025 52.037 0.059 0.000 0.627 120 A CB -1.231 17.794 19.000 0.042 0.000 0.818 120 A HN 0.916 nan 8.150 nan 0.000 0.445 121 E N -0.322 119.912 120.200 0.056 0.000 2.023 121 E HA -0.243 4.184 4.350 0.129 0.000 0.196 121 E C 1.517 178.158 176.600 0.068 0.000 1.003 121 E CA 1.507 57.938 56.400 0.053 0.000 0.809 121 E CB -0.185 29.540 29.700 0.043 0.000 0.755 121 E HN 0.535 nan 8.360 nan 0.000 0.449 122 D N 0.075 120.525 120.400 0.083 0.000 2.123 122 D HA -0.173 4.545 4.640 0.129 0.000 0.196 122 D C 1.780 178.171 176.300 0.152 0.000 0.992 122 D CA 1.374 55.441 54.000 0.111 0.000 0.833 122 D CB -0.396 40.483 40.800 0.133 0.000 0.954 122 D HN 0.260 nan 8.370 nan 0.000 0.455 123 A N 1.141 124.053 122.820 0.155 0.000 1.865 123 A HA -0.113 4.284 4.320 0.129 0.000 0.217 123 A C 2.361 180.037 177.584 0.154 0.000 1.191 123 A CA 2.656 54.804 52.037 0.185 0.000 0.623 123 A CB -0.942 18.152 19.000 0.156 0.000 0.826 123 A HN 0.248 nan 8.150 nan 0.000 0.444 124 A N -0.712 122.173 122.820 0.107 0.000 1.908 124 A HA -0.206 4.191 4.320 0.129 0.000 0.218 124 A C 2.272 179.901 177.584 0.076 0.000 1.181 124 A CA 1.868 53.954 52.037 0.082 0.000 0.627 124 A CB -0.502 18.533 19.000 0.059 0.000 0.818 124 A HN 0.552 nan 8.150 nan 0.000 0.445 125 R N -0.501 120.043 120.500 0.074 0.000 2.070 125 R HA -0.146 4.271 4.340 0.129 0.000 0.233 125 R C 2.213 178.555 176.300 0.071 0.000 1.137 125 R CA 1.838 57.972 56.100 0.056 0.000 0.945 125 R CB -0.270 30.057 30.300 0.045 0.000 0.845 125 R HN 0.705 nan 8.270 nan 0.000 0.430 126 E N -0.508 119.768 120.200 0.126 0.000 2.077 126 E HA -0.218 4.209 4.350 0.129 0.000 0.193 126 E C 2.180 178.800 176.600 0.034 0.000 0.989 126 E CA 1.451 57.941 56.400 0.151 0.000 0.800 126 E CB -0.090 29.782 29.700 0.286 0.000 0.746 126 E HN 0.411 nan 8.360 nan 0.000 0.452 127 C N 0.794 120.159 119.300 0.108 0.000 2.413 127 C HA -0.140 4.397 4.460 0.129 0.000 0.277 127 C C 2.932 177.999 174.990 0.130 0.000 1.228 127 C CA 0.944 60.050 59.018 0.147 0.000 1.731 127 C CB -1.035 26.793 27.740 0.147 0.000 2.042 127 C HN 0.535 nan 8.230 nan 0.000 0.468 128 A N -0.300 122.566 122.820 0.078 0.000 2.024 128 A HA -0.128 4.270 4.320 0.129 0.000 0.220 128 A C 2.014 179.604 177.584 0.010 0.000 1.164 128 A CA 1.771 53.837 52.037 0.048 0.000 0.643 128 A CB -0.453 18.562 19.000 0.027 0.000 0.806 128 A HN 0.561 nan 8.150 nan 0.000 0.451 129 L N -2.815 118.390 121.223 -0.030 0.000 2.221 129 L HA 0.206 4.623 4.340 0.129 0.000 0.202 129 L C 1.754 178.449 176.870 -0.292 0.000 1.074 129 L CA 1.321 56.061 54.840 -0.168 0.000 0.795 129 L CB -0.575 41.359 42.059 -0.208 0.000 0.960 129 L HN 0.489 nan 8.230 nan 0.000 0.458 130 W N -1.307 119.826 121.300 -0.280 0.000 3.003 130 W HA 0.213 4.950 4.660 0.129 0.000 0.257 130 W C 0.214 176.452 176.519 -0.467 0.000 1.308 130 W CA -0.093 57.001 57.345 -0.419 0.000 1.529 130 W CB 0.082 29.119 29.460 -0.705 0.000 1.115 130 W HN -0.116 nan 8.180 nan 0.000 0.659 131 F N -0.029 119.941 119.950 0.034 0.000 2.577 131 F HA 0.384 4.990 4.527 0.132 0.000 0.318 131 F C 0.677 176.473 175.800 -0.008 0.000 1.065 131 F CA -1.289 56.727 58.000 0.026 0.000 0.929 131 F CB 1.447 40.470 39.000 0.038 0.000 1.237 131 F HN -0.482 nan 8.300 nan 0.000 0.468 132 T N -0.515 114.160 114.554 0.202 0.000 2.907 132 T HA 0.336 4.763 4.350 0.129 0.000 0.284 132 T C -2.187 172.579 174.700 0.109 0.000 1.004 132 T CA -2.142 60.021 62.100 0.104 0.000 1.063 132 T CB 1.726 70.626 68.868 0.054 0.000 0.992 132 T HN 0.222 nan 8.240 nan 0.000 0.483 133 P HA -0.217 nan 4.420 nan 0.000 0.219 133 P C 1.379 178.702 177.300 0.039 0.000 1.153 133 P CA 1.313 64.440 63.100 0.045 0.000 0.865 133 P CB 0.074 31.792 31.700 0.030 0.000 0.788 134 E N -0.711 119.515 120.200 0.044 0.000 2.489 134 E HA -0.085 4.342 4.350 0.129 0.000 0.193 134 E C 1.393 178.019 176.600 0.043 0.000 1.057 134 E CA 0.532 56.953 56.400 0.035 0.000 0.866 134 E CB -0.552 29.165 29.700 0.028 0.000 0.916 134 E HN 0.421 nan 8.360 nan 0.000 0.500 135 Q N 0.572 120.417 119.800 0.076 0.000 2.425 135 Q HA 0.219 4.636 4.340 0.129 0.000 0.204 135 Q C 0.396 176.384 176.000 -0.020 0.000 0.933 135 Q CA 0.069 55.928 55.803 0.094 0.000 0.939 135 Q CB 0.296 29.209 28.738 0.291 0.000 1.044 135 Q HN 0.249 nan 8.270 nan 0.000 0.513 136 L N 1.239 122.439 121.223 -0.038 0.000 2.331 136 L HA 0.247 4.665 4.340 0.129 0.000 0.278 136 L C -0.351 176.499 176.870 -0.033 0.000 1.106 136 L CA -0.602 54.185 54.840 -0.087 0.000 0.824 136 L CB 0.791 42.816 42.059 -0.056 0.000 1.142 136 L HN -0.156 nan 8.230 nan 0.000 0.443 137 V N 2.328 122.226 119.914 -0.027 0.000 2.394 137 V HA 0.282 4.479 4.120 0.129 0.000 0.282 137 V C 0.318 176.516 176.094 0.173 0.000 1.031 137 V CA -0.407 61.913 62.300 0.033 0.000 0.881 137 V CB 1.721 33.510 31.823 -0.056 0.000 0.982 137 V HN 0.760 nan 8.190 nan 0.000 0.451 138 T N 6.403 121.055 114.554 0.164 0.000 2.767 138 T HA 0.578 5.005 4.350 0.129 0.000 0.288 138 T C -0.633 174.259 174.700 0.320 0.000 0.963 138 T CA -0.229 61.986 62.100 0.192 0.000 1.019 138 T CB 0.441 69.368 68.868 0.098 0.000 0.923 138 T HN 0.807 nan 8.240 nan 0.000 0.468 139 W N 1.756 123.052 121.300 -0.007 0.000 2.989 139 W HA 0.664 5.400 4.660 0.127 0.000 0.344 139 W C -1.875 174.649 176.519 0.008 0.000 1.233 139 W CA -1.174 56.171 57.345 -0.001 0.000 1.187 139 W CB 1.008 30.465 29.460 -0.005 0.000 1.443 139 W HN 0.533 nan 8.180 nan 0.000 0.573 140 E N 1.397 121.591 120.200 -0.009 0.000 2.246 140 E HA 0.400 4.827 4.350 0.129 0.000 0.266 140 E C -0.700 175.773 176.600 -0.211 0.000 0.880 140 E CA -0.836 55.425 56.400 -0.231 0.000 0.762 140 E CB 2.166 31.813 29.700 -0.090 0.000 1.180 140 E HN 0.335 nan 8.360 nan 0.000 0.416 141 R N 2.097 122.348 120.500 -0.415 0.000 2.298 141 R HA 0.155 4.572 4.340 0.129 0.000 0.310 141 R C 0.836 177.092 176.300 -0.074 0.000 1.068 141 R CA -0.050 55.917 56.100 -0.223 0.000 0.957 141 R CB 0.874 30.992 30.300 -0.304 0.000 1.003 141 R HN 0.527 nan 8.270 nan 0.000 0.454 142 S N 1.459 117.175 115.700 0.026 0.000 2.400 142 S HA -0.127 4.421 4.470 0.129 0.000 0.232 142 S C 1.628 176.279 174.600 0.085 0.000 1.025 142 S CA 0.927 59.157 58.200 0.050 0.000 0.993 142 S CB 0.102 63.350 63.200 0.079 0.000 0.808 142 S HN 0.499 nan 8.310 nan 0.000 0.478 143 V N 1.538 121.510 119.914 0.096 0.000 3.541 143 V HA 0.153 4.350 4.120 0.129 0.000 0.267 143 V C 2.005 178.172 176.094 0.123 0.000 1.213 143 V CA 0.946 63.361 62.300 0.191 0.000 1.149 143 V CB -0.579 31.319 31.823 0.125 0.000 0.822 143 V HN 0.518 nan 8.190 nan 0.000 0.462 144 G N 0.352 109.121 108.800 -0.052 0.000 2.450 144 G HA2 -0.185 3.852 3.960 0.129 0.000 0.220 144 G HA3 -0.185 3.852 3.960 0.129 0.000 0.220 144 G C 1.462 176.191 174.900 -0.284 0.000 1.130 144 G CA 0.743 45.707 45.100 -0.227 0.000 0.760 144 G HN 0.643 nan 8.290 nan 0.000 0.557 145 G N -0.721 107.943 108.800 -0.227 0.000 2.679 145 G HA2 -0.043 3.994 3.960 0.129 0.000 0.212 145 G HA3 -0.043 3.994 3.960 0.129 0.000 0.212 145 G C 1.124 175.779 174.900 -0.409 0.000 1.137 145 G CA 0.026 44.926 45.100 -0.333 0.000 0.787 145 G HN 0.531 nan 8.290 nan 0.000 0.534 146 W N -0.478 120.752 121.300 -0.117 0.000 3.278 146 W HA 0.463 5.115 4.660 -0.012 0.000 0.308 146 W C 1.730 178.197 176.519 -0.086 0.000 1.253 146 W CA -0.657 56.642 57.345 -0.078 0.000 1.759 146 W CB 0.227 29.654 29.460 -0.056 0.000 1.093 146 W HN 0.103 nan 8.180 nan 0.000 0.648 147 I N -1.841 118.729 120.570 0.000 0.000 3.565 147 I HA 0.122 4.369 4.170 0.129 0.000 0.287 147 I C 0.087 176.208 176.117 0.008 0.000 1.193 147 I CA 0.344 61.619 61.300 -0.042 0.000 1.402 147 I CB 0.379 38.275 38.000 -0.174 0.000 1.284 147 I HN -0.158 nan 8.210 nan 0.000 0.454 148 Y N 0.000 120.309 120.300 0.016 0.000 2.660 148 Y HA 0.000 4.643 4.550 0.155 0.000 0.201 148 Y CA 0.000 58.095 58.100 -0.009 0.000 1.940 148 Y CB 0.000 38.461 38.460 0.001 0.000 1.050 148 Y HN 0.000 nan 8.280 nan 0.000 0.758