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 3luf_1_A DATA FIRST_RESID 2 DATA SEQUENCE KQKILIVEDS XTIRRXLIQA IAQQTGLEID AFDTLEGARH CQGDEYVVAL DATA SEQUENCE VDLTLPDAPS GEAVKVLLER GLPVVILTAD XSEDKREAWL EAGVLDYVXK DATA SEQUENCE DSRHSLQYAV GLVHRLYLNQ QIEVLVVDDS RTSRHRTXAQ LRKQLLQVHE DATA SEQUENCE ASHAREALAT LEQHPAIRLV LVDYYXPEID GISLVRXLRE RYSKQQLAII DATA SEQUENCE GISVSDKRGL SARYLKQGAN DFLNQPFEPE ELQCRVSHNL EALEQ 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.703 176.600 0.172 0.000 0.988 2 K CA 0.000 56.328 56.287 0.068 0.000 0.838 2 K CB 0.000 32.535 32.500 0.058 0.000 1.064 3 Q N 0.913 120.767 119.800 0.090 0.000 2.189 3 Q HA 0.180 4.520 4.340 0.000 0.000 0.223 3 Q C -0.615 175.349 176.000 -0.060 0.000 0.828 3 Q CA 0.279 56.125 55.803 0.072 0.000 0.967 3 Q CB 0.914 29.670 28.738 0.030 0.000 1.139 3 Q HN 0.316 nan 8.270 nan 0.000 0.497 4 K N 0.639 121.014 120.400 -0.041 0.000 2.267 4 K HA 0.488 4.808 4.320 0.000 0.000 0.246 4 K C -0.675 176.040 176.600 0.191 0.000 0.954 4 K CA -0.848 55.433 56.287 -0.009 0.000 0.824 4 K CB 2.099 34.510 32.500 -0.149 0.000 1.167 4 K HN -0.110 nan 8.250 nan 0.000 0.431 5 I N 2.493 123.188 120.570 0.209 0.000 2.493 5 I HA 0.329 4.500 4.170 0.000 0.000 0.298 5 I C -0.513 175.719 176.117 0.192 0.000 0.998 5 I CA -0.964 60.453 61.300 0.195 0.000 1.137 5 I CB 1.281 39.315 38.000 0.057 0.000 1.310 5 I HN 0.474 nan 8.210 nan 0.000 0.445 6 L N 7.266 128.499 121.223 0.016 0.000 2.329 6 L HA 0.653 4.993 4.340 0.000 0.000 0.279 6 L C -0.915 175.899 176.870 -0.093 0.000 1.014 6 L CA -0.052 54.667 54.840 -0.202 0.000 0.814 6 L CB 1.307 43.010 42.059 -0.594 0.000 1.257 6 L HN 0.410 nan 8.230 nan 0.000 0.424 7 I N 5.335 125.860 120.570 -0.075 0.000 2.466 7 I HA 0.446 4.616 4.170 0.000 0.000 0.289 7 I C -1.093 175.016 176.117 -0.012 0.000 1.026 7 I CA -0.813 60.457 61.300 -0.051 0.000 1.078 7 I CB 2.087 40.049 38.000 -0.063 0.000 1.249 7 I HN 0.251 nan 8.210 nan 0.000 0.429 8 V N 4.927 124.839 119.914 -0.004 0.000 2.349 8 V HA 0.549 4.670 4.120 0.000 0.000 0.284 8 V C -0.647 175.447 176.094 -0.000 0.000 1.014 8 V CA -0.428 61.891 62.300 0.032 0.000 0.826 8 V CB 1.208 33.044 31.823 0.023 0.000 1.009 8 V HN 0.756 nan 8.190 nan 0.000 0.431 9 E N 3.365 123.568 120.200 0.006 0.000 2.343 9 E HA 0.286 4.636 4.350 0.000 0.000 0.288 9 E C 0.054 176.653 176.600 -0.002 0.000 0.907 9 E CA -0.425 55.969 56.400 -0.010 0.000 0.792 9 E CB 1.624 31.311 29.700 -0.022 0.000 1.275 9 E HN 0.553 nan 8.360 nan 0.000 0.402 10 D N 2.262 122.661 120.400 -0.002 0.000 2.323 10 D HA -0.013 4.628 4.640 0.000 0.000 0.209 10 D C 0.817 177.115 176.300 -0.004 0.000 0.973 10 D CA 0.191 54.193 54.000 0.003 0.000 0.874 10 D CB 0.097 40.899 40.800 0.005 0.000 0.930 10 D HN 0.234 nan 8.370 nan 0.000 0.521 14 I N 1.537 122.096 120.570 -0.019 0.000 2.252 14 I HA -0.040 4.130 4.170 0.000 0.000 0.245 14 I C 2.684 178.786 176.117 -0.025 0.000 1.102 14 I CA 1.367 62.654 61.300 -0.021 0.000 1.385 14 I CB -0.208 37.780 38.000 -0.021 0.000 1.064 14 I HN 0.128 nan 8.210 nan 0.000 0.414 15 R N 1.058 121.541 120.500 -0.029 0.000 2.073 15 R HA -0.090 4.250 4.340 0.000 0.000 0.234 15 R C 1.363 177.638 176.300 -0.042 0.000 1.134 15 R CA 0.956 57.033 56.100 -0.038 0.000 0.952 15 R CB 0.061 30.336 30.300 -0.042 0.000 0.850 15 R HN 0.244 nan 8.270 nan 0.000 0.433 19 I N 0.989 121.531 120.570 -0.047 0.000 2.179 19 I HA -0.262 3.908 4.170 0.000 0.000 0.242 19 I C 2.305 178.391 176.117 -0.052 0.000 1.088 19 I CA 1.474 62.740 61.300 -0.056 0.000 1.357 19 I CB -0.113 37.849 38.000 -0.063 0.000 1.051 19 I HN 0.397 nan 8.210 nan 0.000 0.409 20 Q N 0.361 120.135 119.800 -0.043 0.000 2.230 20 Q HA -0.040 4.300 4.340 0.000 0.000 0.202 20 Q C 2.344 178.320 176.000 -0.040 0.000 0.963 20 Q CA 1.445 57.224 55.803 -0.040 0.000 0.866 20 Q CB -0.187 28.532 28.738 -0.032 0.000 0.931 20 Q HN 0.563 nan 8.270 nan 0.000 0.452 21 A N 0.861 123.659 122.820 -0.037 0.000 1.874 21 A HA -0.047 4.273 4.320 0.000 0.000 0.214 21 A C 2.126 179.677 177.584 -0.056 0.000 1.189 21 A CA 0.627 52.642 52.037 -0.037 0.000 0.615 21 A CB -0.468 18.518 19.000 -0.023 0.000 0.830 21 A HN 0.238 nan 8.150 nan 0.000 0.443 22 I N -0.037 120.496 120.570 -0.062 0.000 2.315 22 I HA -0.242 3.929 4.170 0.000 0.000 0.248 22 I C 2.926 178.975 176.117 -0.114 0.000 1.117 22 I CA 0.945 62.192 61.300 -0.088 0.000 1.404 22 I CB -0.260 37.696 38.000 -0.075 0.000 1.071 22 I HN 0.348 nan 8.210 nan 0.000 0.419 23 A N 0.079 122.845 122.820 -0.091 0.000 1.877 23 A HA -0.286 4.034 4.320 0.000 0.000 0.216 23 A C 2.328 179.856 177.584 -0.093 0.000 1.186 23 A CA 1.859 53.840 52.037 -0.093 0.000 0.620 23 A CB -0.682 18.275 19.000 -0.072 0.000 0.822 23 A HN 0.506 nan 8.150 nan 0.000 0.443 24 Q N -0.946 118.808 119.800 -0.076 0.000 2.230 24 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 24 Q C 1.898 177.853 176.000 -0.075 0.000 0.963 24 Q CA 1.449 57.213 55.803 -0.064 0.000 0.866 24 Q CB -0.022 28.689 28.738 -0.044 0.000 0.931 24 Q HN 0.823 nan 8.270 nan 0.000 0.452 25 Q N -1.229 118.510 119.800 -0.101 0.000 2.391 25 Q HA 0.016 4.356 4.340 0.000 0.000 0.211 25 Q C 1.513 177.359 176.000 -0.256 0.000 0.908 25 Q CA 1.343 57.073 55.803 -0.121 0.000 0.920 25 Q CB 0.900 29.590 28.738 -0.081 0.000 1.056 25 Q HN 0.411 nan 8.270 nan 0.000 0.523 26 T N -4.932 109.429 114.554 -0.321 0.000 2.954 26 T HA 0.285 4.635 4.350 0.000 0.000 0.252 26 T C 1.508 176.021 174.700 -0.312 0.000 0.983 26 T CA 0.599 62.387 62.100 -0.520 0.000 0.941 26 T CB 0.698 69.208 68.868 -0.597 0.000 1.141 26 T HN 0.302 nan 8.240 nan 0.000 0.500 27 G N 1.881 110.555 108.800 -0.209 0.000 2.196 27 G HA2 -0.235 3.725 3.960 0.000 0.000 0.268 27 G HA3 -0.235 3.725 3.960 0.000 0.000 0.268 27 G C 0.036 174.828 174.900 -0.180 0.000 0.975 27 G CA 0.578 45.583 45.100 -0.158 0.000 0.648 27 G HN 0.689 nan 8.290 nan 0.000 0.538 28 L N 0.312 121.393 121.223 -0.237 0.000 2.452 28 L HA 0.382 4.722 4.340 0.000 0.000 0.267 28 L C 1.042 177.819 176.870 -0.156 0.000 1.188 28 L CA -0.390 54.296 54.840 -0.257 0.000 0.821 28 L CB 0.715 42.582 42.059 -0.320 0.000 1.102 28 L HN 0.296 nan 8.230 nan 0.000 0.470 29 E N 2.176 122.298 120.200 -0.129 0.000 2.338 29 E HA 0.381 4.731 4.350 0.000 0.000 0.272 29 E C -1.137 175.445 176.600 -0.029 0.000 1.029 29 E CA -0.307 56.050 56.400 -0.072 0.000 0.872 29 E CB 0.789 30.452 29.700 -0.063 0.000 1.015 29 E HN 0.326 nan 8.360 nan 0.000 0.417 30 I N 3.864 124.423 120.570 -0.019 0.000 2.466 30 I HA 0.241 4.411 4.170 0.000 0.000 0.289 30 I C -0.921 175.189 176.117 -0.011 0.000 1.026 30 I CA -0.818 60.480 61.300 -0.003 0.000 1.078 30 I CB 1.912 39.883 38.000 -0.048 0.000 1.249 30 I HN 0.351 nan 8.210 nan 0.000 0.429 31 D N 5.780 126.201 120.400 0.034 0.000 2.308 31 D HA 0.650 5.290 4.640 0.000 0.000 0.242 31 D C -0.633 175.478 176.300 -0.315 0.000 1.059 31 D CA -0.146 53.791 54.000 -0.105 0.000 0.830 31 D CB 2.332 43.221 40.800 0.148 0.000 1.161 31 D HN 0.575 nan 8.370 nan 0.000 0.494 32 A N 2.407 124.871 122.820 -0.592 0.000 2.371 32 A HA 0.765 5.085 4.320 0.000 0.000 0.311 32 A C -1.304 175.741 177.584 -0.898 0.000 1.068 32 A CA -0.607 51.121 52.037 -0.514 0.000 0.744 32 A CB 0.866 19.702 19.000 -0.274 0.000 1.239 32 A HN 0.384 nan 8.150 nan 0.000 0.435 33 F N 0.701 120.628 119.950 -0.038 0.000 2.576 33 F HA 0.372 4.899 4.527 0.000 0.000 0.313 33 F C 0.678 176.458 175.800 -0.033 0.000 1.078 33 F CA -0.763 57.218 58.000 -0.031 0.000 0.921 33 F CB 2.250 41.227 39.000 -0.037 0.000 1.232 33 F HN 0.653 nan 8.300 nan 0.000 0.459 34 D N -1.351 119.146 120.400 0.161 0.000 2.340 34 D HA 0.069 4.710 4.640 0.000 0.000 0.220 34 D C 0.272 176.614 176.300 0.068 0.000 1.039 34 D CA 0.414 54.462 54.000 0.080 0.000 0.866 34 D CB -0.250 40.577 40.800 0.046 0.000 0.913 34 D HN 0.482 nan 8.370 nan 0.000 0.523 35 T N -3.444 111.162 114.554 0.087 0.000 2.896 35 T HA 0.357 4.707 4.350 0.000 0.000 0.297 35 T C 0.581 175.279 174.700 -0.003 0.000 1.108 35 T CA -0.935 61.181 62.100 0.028 0.000 1.004 35 T CB 1.654 70.525 68.868 0.007 0.000 1.159 35 T HN -0.099 nan 8.240 nan 0.000 0.499 36 L N 0.842 122.045 121.223 -0.033 0.000 2.083 36 L HA 0.053 4.394 4.340 0.000 0.000 0.209 36 L C 2.511 179.302 176.870 -0.130 0.000 1.083 36 L CA 1.932 56.730 54.840 -0.070 0.000 0.752 36 L CB -0.876 41.149 42.059 -0.055 0.000 0.899 36 L HN 0.930 nan 8.230 nan 0.000 0.433 37 E N -0.168 119.965 120.200 -0.113 0.000 2.118 37 E HA -0.196 4.155 4.350 0.000 0.000 0.195 37 E C 2.026 178.481 176.600 -0.242 0.000 0.992 37 E CA 1.196 57.506 56.400 -0.150 0.000 0.804 37 E CB -0.378 29.263 29.700 -0.099 0.000 0.741 37 E HN 0.637 nan 8.360 nan 0.000 0.458 38 G N 0.552 109.200 108.800 -0.252 0.000 2.462 38 G HA2 -0.186 3.774 3.960 0.000 0.000 0.220 38 G HA3 -0.186 3.774 3.960 0.000 0.000 0.220 38 G C 1.388 175.599 174.900 -1.148 0.000 1.121 38 G CA 0.810 45.635 45.100 -0.459 0.000 0.758 38 G HN 0.354 nan 8.290 nan 0.000 0.559 39 A N 0.754 123.052 122.820 -0.869 0.000 2.370 39 A HA 0.282 4.602 4.320 0.000 0.000 0.238 39 A C 2.134 179.467 177.584 -0.417 0.000 1.289 39 A CA 0.515 52.083 52.037 -0.782 0.000 0.885 39 A CB -0.294 18.498 19.000 -0.348 0.000 0.961 39 A HN 0.502 nan 8.150 nan 0.000 0.499 40 R N -1.001 119.246 120.500 -0.423 0.000 2.189 40 R HA -0.093 4.247 4.340 0.000 0.000 0.223 40 R C 0.707 176.804 176.300 -0.338 0.000 1.092 40 R CA 1.399 57.284 56.100 -0.359 0.000 0.989 40 R CB -0.543 29.514 30.300 -0.406 0.000 0.876 40 R HN 0.538 nan 8.270 nan 0.000 0.457 41 H N 0.024 119.024 119.070 -0.116 0.000 2.539 41 H HA 0.185 4.742 4.556 0.000 0.000 0.269 41 H C 0.061 175.415 175.328 0.042 0.000 0.980 41 H CA -0.415 55.615 56.048 -0.029 0.000 1.152 41 H CB 0.095 29.851 29.762 -0.011 0.000 1.407 41 H HN 0.135 nan 8.280 nan 0.000 0.564 42 C N 3.785 123.146 119.300 0.103 0.000 2.482 42 C HA 0.233 4.693 4.460 0.000 0.000 0.378 42 C C 0.881 175.977 174.990 0.175 0.000 1.284 42 C CA -0.540 58.595 59.018 0.196 0.000 1.826 42 C CB -0.475 27.233 27.740 -0.053 0.000 2.473 42 C HN 0.511 nan 8.230 nan 0.000 0.562 43 Q N 2.670 122.647 119.800 0.294 0.000 2.348 43 Q HA 0.491 4.831 4.340 0.000 0.000 0.271 43 Q C 0.888 177.025 176.000 0.229 0.000 1.067 43 Q CA -0.421 55.495 55.803 0.189 0.000 0.839 43 Q CB 1.585 30.401 28.738 0.130 0.000 1.354 43 Q HN 0.632 nan 8.270 nan 0.000 0.447 44 G N 2.238 111.123 108.800 0.141 0.000 2.503 44 G HA2 -0.349 3.611 3.960 0.000 0.000 0.221 44 G HA3 -0.349 3.611 3.960 0.000 0.000 0.221 44 G C 0.941 175.904 174.900 0.105 0.000 1.131 44 G CA 1.332 46.506 45.100 0.123 0.000 0.756 44 G HN 0.955 nan 8.290 nan 0.000 0.572 45 D N 0.868 121.312 120.400 0.073 0.000 2.348 45 D HA -0.093 4.547 4.640 0.000 0.000 0.216 45 D C 1.879 178.175 176.300 -0.006 0.000 0.970 45 D CA 1.236 55.256 54.000 0.033 0.000 0.889 45 D CB -0.262 40.550 40.800 0.020 0.000 0.912 45 D HN 0.693 nan 8.370 nan 0.000 0.524 46 E N -0.669 119.509 120.200 -0.037 0.000 2.447 46 E HA 0.008 4.358 4.350 0.000 0.000 0.204 46 E C -0.376 175.970 176.600 -0.423 0.000 0.977 46 E CA -0.370 55.880 56.400 -0.250 0.000 0.950 46 E CB 0.040 29.520 29.700 -0.367 0.000 0.975 46 E HN 0.184 nan 8.360 nan 0.000 0.496 47 Y N 0.348 120.678 120.300 0.050 0.000 2.393 47 Y HA 0.243 4.793 4.550 0.000 0.000 0.341 47 Y C 1.138 177.073 175.900 0.058 0.000 0.988 47 Y CA -0.922 57.211 58.100 0.054 0.000 1.078 47 Y CB 2.248 40.740 38.460 0.053 0.000 1.203 47 Y HN -0.280 nan 8.280 nan 0.000 0.453 48 V N 2.237 122.282 119.914 0.219 0.000 2.295 48 V HA -0.102 4.018 4.120 0.000 0.000 0.246 48 V C 0.303 176.486 176.094 0.147 0.000 1.049 48 V CA 1.495 63.898 62.300 0.172 0.000 1.024 48 V CB -0.152 31.792 31.823 0.201 0.000 0.648 48 V HN 0.571 nan 8.190 nan 0.000 0.447 49 V N -2.161 117.846 119.914 0.155 0.000 3.236 49 V HA 0.761 4.881 4.120 0.000 0.000 0.287 49 V C -1.733 174.400 176.094 0.065 0.000 1.491 49 V CA -0.242 62.115 62.300 0.096 0.000 1.037 49 V CB 2.029 33.898 31.823 0.077 0.000 1.160 49 V HN 0.297 nan 8.190 nan 0.000 0.453 50 A N 5.184 128.013 122.820 0.015 0.000 2.303 50 A HA 0.859 5.179 4.320 0.000 0.000 0.320 50 A C -0.985 176.583 177.584 -0.027 0.000 1.192 50 A CA -0.606 51.407 52.037 -0.038 0.000 0.821 50 A CB 1.012 19.969 19.000 -0.073 0.000 1.188 50 A HN 0.930 nan 8.150 nan 0.000 0.492 51 L N 3.034 124.239 121.223 -0.030 0.000 2.265 51 L HA 0.461 4.801 4.340 0.000 0.000 0.288 51 L C -0.773 176.067 176.870 -0.049 0.000 1.058 51 L CA -0.569 54.254 54.840 -0.029 0.000 0.809 51 L CB 1.112 43.160 42.059 -0.018 0.000 1.179 51 L HN 0.400 nan 8.230 nan 0.000 0.429 52 V N 1.994 121.866 119.914 -0.070 0.000 2.407 52 V HA 0.192 4.312 4.120 0.000 0.000 0.291 52 V C -0.269 175.758 176.094 -0.112 0.000 1.018 52 V CA -0.727 61.518 62.300 -0.092 0.000 0.842 52 V CB 1.947 33.699 31.823 -0.119 0.000 0.996 52 V HN 0.641 nan 8.190 nan 0.000 0.426 53 D N 3.241 123.590 120.400 -0.084 0.000 2.389 53 D HA 0.228 4.868 4.640 0.000 0.000 0.247 53 D C 0.967 177.203 176.300 -0.107 0.000 1.128 53 D CA 0.039 53.989 54.000 -0.083 0.000 0.884 53 D CB 1.378 42.149 40.800 -0.048 0.000 1.194 53 D HN 0.420 nan 8.370 nan 0.000 0.441 54 L N 1.974 123.126 121.223 -0.119 0.000 2.313 54 L HA 0.028 4.368 4.340 0.000 0.000 0.214 54 L C 1.346 178.196 176.870 -0.034 0.000 1.119 54 L CA 0.757 55.535 54.840 -0.104 0.000 0.809 54 L CB -0.526 41.472 42.059 -0.102 0.000 0.933 54 L HN 0.512 nan 8.230 nan 0.000 0.449 55 T N -0.865 113.672 114.554 -0.027 0.000 3.471 55 T HA 0.505 4.855 4.350 0.000 0.000 0.355 55 T C -0.228 174.467 174.700 -0.009 0.000 1.775 55 T CA -0.338 61.757 62.100 -0.009 0.000 1.305 55 T CB -0.400 68.464 68.868 -0.005 0.000 1.171 55 T HN -0.027 nan 8.240 nan 0.000 0.776 56 L N 2.610 123.827 121.223 -0.009 0.000 2.344 56 L HA 0.418 4.758 4.340 0.000 0.000 0.272 56 L C -1.398 175.471 176.870 -0.002 0.000 1.035 56 L CA -3.021 51.815 54.840 -0.007 0.000 0.807 56 L CB 2.060 44.112 42.059 -0.012 0.000 1.237 56 L HN 0.091 nan 8.230 nan 0.000 0.442 57 P HA -0.149 nan 4.420 nan 0.000 0.217 57 P C 0.324 177.624 177.300 -0.001 0.000 1.150 57 P CA 1.109 64.210 63.100 0.001 0.000 0.832 57 P CB 0.068 31.769 31.700 0.003 0.000 0.787 58 D N -1.628 118.769 120.400 -0.005 0.000 2.368 58 D HA 0.284 4.924 4.640 0.000 0.000 0.218 58 D C 0.200 176.496 176.300 -0.006 0.000 1.112 58 D CA -0.481 53.515 54.000 -0.008 0.000 0.834 58 D CB -0.122 40.668 40.800 -0.016 0.000 0.953 58 D HN 0.032 nan 8.370 nan 0.000 0.505 59 A N 1.472 124.290 122.820 -0.002 0.000 3.200 59 A HA 0.364 4.684 4.320 0.000 0.000 0.274 59 A C -2.437 175.154 177.584 0.011 0.000 1.220 59 A CA -0.746 51.295 52.037 0.005 0.000 0.904 59 A CB 0.984 19.983 19.000 -0.003 0.000 1.415 59 A HN -0.045 nan 8.150 nan 0.000 0.630 60 P HA 0.099 nan 4.420 nan 0.000 0.249 60 P C 0.397 177.717 177.300 0.034 0.000 1.229 60 P CA 0.650 63.761 63.100 0.018 0.000 0.788 60 P CB 0.482 32.191 31.700 0.014 0.000 1.072 61 S N -0.516 115.216 115.700 0.054 0.000 2.740 61 S HA 0.466 4.937 4.470 0.000 0.000 0.244 61 S C 1.110 175.809 174.600 0.165 0.000 1.101 61 S CA 0.088 58.344 58.200 0.094 0.000 1.123 61 S CB 0.065 63.311 63.200 0.077 0.000 1.012 61 S HN 0.304 nan 8.310 nan 0.000 0.491 62 G N 1.667 110.537 108.800 0.118 0.000 2.159 62 G HA2 -0.282 3.678 3.960 0.000 0.000 0.256 62 G HA3 -0.282 3.678 3.960 0.000 0.000 0.256 62 G C 0.538 175.526 174.900 0.148 0.000 0.977 62 G CA 0.455 45.624 45.100 0.115 0.000 0.652 62 G HN 0.512 nan 8.290 nan 0.000 0.531 63 E N 0.341 120.608 120.200 0.112 0.000 2.265 63 E HA 0.203 4.553 4.350 0.000 0.000 0.196 63 E C 2.722 179.352 176.600 0.050 0.000 0.996 63 E CA 1.492 57.948 56.400 0.094 0.000 0.832 63 E CB -0.288 29.445 29.700 0.056 0.000 0.756 63 E HN 0.863 nan 8.360 nan 0.000 0.491 64 A N 0.404 123.226 122.820 0.004 0.000 2.067 64 A HA -0.109 4.211 4.320 0.000 0.000 0.219 64 A C 2.306 179.870 177.584 -0.034 0.000 1.158 64 A CA 0.859 52.881 52.037 -0.026 0.000 0.661 64 A CB -0.402 18.569 19.000 -0.050 0.000 0.801 64 A HN 0.148 nan 8.150 nan 0.000 0.452 65 V N 0.562 120.447 119.914 -0.048 0.000 2.237 65 V HA -0.257 3.863 4.120 0.000 0.000 0.245 65 V C 2.504 178.630 176.094 0.053 0.000 1.046 65 V CA 2.195 64.463 62.300 -0.055 0.000 1.007 65 V CB -0.576 31.123 31.823 -0.208 0.000 0.638 65 V HN 0.464 nan 8.190 nan 0.000 0.445 66 K N -0.124 120.352 120.400 0.127 0.000 2.097 66 K HA -0.096 4.224 4.320 0.000 0.000 0.206 66 K C 2.130 178.763 176.600 0.055 0.000 1.049 66 K CA 1.111 57.464 56.287 0.110 0.000 0.933 66 K CB -0.638 31.934 32.500 0.121 0.000 0.717 66 K HN 0.391 nan 8.250 nan 0.000 0.442 67 V N 2.019 121.954 119.914 0.035 0.000 2.255 67 V HA -0.241 3.879 4.120 0.000 0.000 0.247 67 V C 2.417 178.513 176.094 0.003 0.000 1.051 67 V CA 1.637 63.943 62.300 0.010 0.000 1.018 67 V CB -0.420 31.398 31.823 -0.008 0.000 0.641 67 V HN 0.211 nan 8.190 nan 0.000 0.445 68 L N -1.066 120.155 121.223 -0.004 0.000 2.109 68 L HA -0.099 4.242 4.340 0.000 0.000 0.207 68 L C 2.370 179.246 176.870 0.011 0.000 1.086 68 L CA 1.065 55.900 54.840 -0.009 0.000 0.760 68 L CB -0.467 41.574 42.059 -0.031 0.000 0.910 68 L HN 0.284 nan 8.230 nan 0.000 0.437 69 L N -0.264 120.973 121.223 0.024 0.000 2.042 69 L HA -0.229 4.111 4.340 0.000 0.000 0.210 69 L C 2.444 179.334 176.870 0.034 0.000 1.076 69 L CA 1.438 56.300 54.840 0.037 0.000 0.749 69 L CB -0.454 41.638 42.059 0.056 0.000 0.893 69 L HN 0.320 nan 8.230 nan 0.000 0.432 70 E N -0.327 119.891 120.200 0.030 0.000 2.347 70 E HA -0.137 4.214 4.350 0.000 0.000 0.196 70 E C 1.905 178.518 176.600 0.021 0.000 1.008 70 E CA 0.367 56.782 56.400 0.025 0.000 0.852 70 E CB 0.065 29.779 29.700 0.023 0.000 0.783 70 E HN 0.416 nan 8.360 nan 0.000 0.505 71 R N -0.216 120.297 120.500 0.021 0.000 2.313 71 R HA 0.036 4.376 4.340 0.000 0.000 0.199 71 R C 0.885 177.207 176.300 0.038 0.000 0.958 71 R CA 0.500 56.616 56.100 0.026 0.000 1.047 71 R CB 0.382 30.695 30.300 0.022 0.000 0.955 71 R HN 0.210 nan 8.270 nan 0.000 0.481 72 G N 1.088 109.910 108.800 0.036 0.000 2.136 72 G HA2 -0.256 3.704 3.960 0.000 0.000 0.242 72 G HA3 -0.256 3.704 3.960 0.000 0.000 0.242 72 G C -0.191 174.742 174.900 0.054 0.000 0.989 72 G CA -0.272 44.853 45.100 0.042 0.000 0.682 72 G HN 0.139 nan 8.290 nan 0.000 0.522 73 L N 1.323 122.578 121.223 0.053 0.000 2.264 73 L HA 0.506 4.846 4.340 0.000 0.000 0.289 73 L C -1.821 175.078 176.870 0.047 0.000 1.044 73 L CA -2.075 52.803 54.840 0.063 0.000 0.807 73 L CB 1.474 43.560 42.059 0.046 0.000 1.192 73 L HN -0.139 nan 8.230 nan 0.000 0.425 74 P HA 0.134 nan 4.420 nan 0.000 0.269 74 P C -1.005 176.315 177.300 0.033 0.000 1.209 74 P CA -0.192 62.935 63.100 0.045 0.000 0.776 74 P CB 0.893 32.623 31.700 0.051 0.000 0.876 75 V N 3.651 123.580 119.914 0.026 0.000 2.540 75 V HA 0.309 4.430 4.120 0.000 0.000 0.302 75 V C -0.111 175.987 176.094 0.006 0.000 1.035 75 V CA -0.643 61.658 62.300 0.001 0.000 0.873 75 V CB 2.306 34.117 31.823 -0.021 0.000 0.992 75 V HN 0.191 nan 8.190 nan 0.000 0.428 76 V N 6.072 125.983 119.914 -0.004 0.000 2.417 76 V HA 0.505 4.625 4.120 0.000 0.000 0.291 76 V C -0.018 176.053 176.094 -0.038 0.000 1.024 76 V CA -0.543 61.759 62.300 0.004 0.000 0.861 76 V CB 1.689 33.529 31.823 0.028 0.000 0.985 76 V HN 0.796 nan 8.190 nan 0.000 0.436 77 I N 3.389 123.924 120.570 -0.058 0.000 2.396 77 I HA 0.581 4.752 4.170 0.000 0.000 0.292 77 I C -0.636 175.446 176.117 -0.059 0.000 0.999 77 I CA -0.397 60.819 61.300 -0.140 0.000 1.310 77 I CB 1.022 38.822 38.000 -0.333 0.000 1.404 77 I HN 0.372 nan 8.210 nan 0.000 0.496 78 L N 5.871 127.048 121.223 -0.077 0.000 2.264 78 L HA 0.485 4.825 4.340 0.000 0.000 0.289 78 L C 0.227 177.068 176.870 -0.049 0.000 1.044 78 L CA -0.069 54.750 54.840 -0.036 0.000 0.807 78 L CB 1.449 43.485 42.059 -0.038 0.000 1.192 78 L HN 0.752 nan 8.230 nan 0.000 0.425 79 T N 1.251 115.799 114.554 -0.011 0.000 2.900 79 T HA 0.596 4.946 4.350 0.000 0.000 0.295 79 T C 0.482 175.178 174.700 -0.005 0.000 1.044 79 T CA 0.118 62.206 62.100 -0.021 0.000 0.995 79 T CB 1.911 70.760 68.868 -0.032 0.000 1.072 79 T HN 0.605 nan 8.240 nan 0.000 0.473 80 A N 2.905 125.718 122.820 -0.012 0.000 2.044 80 A HA 0.386 4.706 4.320 0.000 0.000 0.213 80 A C 0.544 178.124 177.584 -0.006 0.000 1.169 80 A CA 0.581 52.613 52.037 -0.009 0.000 0.724 80 A CB 0.063 19.058 19.000 -0.008 0.000 0.840 80 A HN 0.781 nan 8.150 nan 0.000 0.463 84 E N 0.742 120.922 120.200 -0.033 0.000 2.209 84 E HA -0.207 4.143 4.350 0.000 0.000 0.196 84 E C 0.628 177.210 176.600 -0.029 0.000 0.993 84 E CA 1.548 57.935 56.400 -0.022 0.000 0.819 84 E CB -0.130 29.564 29.700 -0.009 0.000 0.745 84 E HN 0.541 nan 8.360 nan 0.000 0.477 85 D N 0.028 120.405 120.400 -0.038 0.000 2.183 85 D HA -0.108 4.532 4.640 0.000 0.000 0.203 85 D C 1.741 177.999 176.300 -0.070 0.000 0.969 85 D CA 0.712 54.681 54.000 -0.052 0.000 0.842 85 D CB 0.199 40.966 40.800 -0.054 0.000 0.957 85 D HN 0.108 nan 8.370 nan 0.000 0.484 86 K N 0.801 121.166 120.400 -0.058 0.000 2.044 86 K HA -0.015 4.306 4.320 0.000 0.000 0.204 86 K C 2.079 178.685 176.600 0.009 0.000 1.049 86 K CA 0.245 56.516 56.287 -0.026 0.000 0.945 86 K CB -0.571 31.944 32.500 0.024 0.000 0.724 86 K HN 0.075 nan 8.250 nan 0.000 0.440 87 R N 1.329 121.783 120.500 -0.076 0.000 2.119 87 R HA -0.209 4.132 4.340 0.000 0.000 0.246 87 R C 1.851 178.179 176.300 0.046 0.000 1.146 87 R CA 1.803 57.864 56.100 -0.064 0.000 0.962 87 R CB 0.038 30.297 30.300 -0.068 0.000 0.863 87 R HN 0.070 nan 8.270 nan 0.000 0.442 88 E N -0.113 120.093 120.200 0.011 0.000 2.028 88 E HA -0.055 4.295 4.350 0.000 0.000 0.190 88 E C 1.769 178.366 176.600 -0.005 0.000 0.984 88 E CA 1.534 57.942 56.400 0.012 0.000 0.800 88 E CB -0.292 29.402 29.700 -0.009 0.000 0.758 88 E HN 0.454 nan 8.360 nan 0.000 0.448 89 A N -0.256 122.516 122.820 -0.079 0.000 1.877 89 A HA -0.176 4.144 4.320 0.000 0.000 0.216 89 A C 2.175 179.668 177.584 -0.152 0.000 1.186 89 A CA 1.532 53.456 52.037 -0.188 0.000 0.620 89 A CB -1.241 17.543 19.000 -0.360 0.000 0.822 89 A HN 0.429 nan 8.150 nan 0.000 0.443 90 W N 0.016 121.308 121.300 -0.013 0.000 2.358 90 W HA -0.081 4.579 4.660 0.000 0.000 0.303 90 W C 2.101 178.634 176.519 0.024 0.000 1.208 90 W CA 0.736 58.083 57.345 0.002 0.000 1.274 90 W CB -0.293 29.165 29.460 -0.003 0.000 1.138 90 W HN 0.212 nan 8.180 nan 0.000 0.515 91 L N 0.045 121.414 121.223 0.244 0.000 2.093 91 L HA -0.186 4.154 4.340 0.000 0.000 0.208 91 L C 2.107 179.046 176.870 0.115 0.000 1.085 91 L CA 1.384 56.327 54.840 0.172 0.000 0.755 91 L CB -0.822 41.327 42.059 0.150 0.000 0.904 91 L HN 0.052 nan 8.230 nan 0.000 0.435 92 E N 0.351 120.597 120.200 0.076 0.000 2.153 92 E HA -0.183 4.167 4.350 0.000 0.000 0.194 92 E C 2.142 178.770 176.600 0.047 0.000 0.988 92 E CA 1.050 57.475 56.400 0.041 0.000 0.811 92 E CB -0.141 29.561 29.700 0.003 0.000 0.746 92 E HN 0.476 nan 8.360 nan 0.000 0.466 93 A N 0.153 123.017 122.820 0.073 0.000 2.209 93 A HA 0.154 4.474 4.320 0.000 0.000 0.212 93 A C 1.767 179.421 177.584 0.117 0.000 1.158 93 A CA 1.010 53.105 52.037 0.096 0.000 0.742 93 A CB -0.299 18.792 19.000 0.152 0.000 0.790 93 A HN 0.357 nan 8.150 nan 0.000 0.472 94 G N -2.022 106.847 108.800 0.116 0.000 2.148 94 G HA2 -0.149 3.811 3.960 0.000 0.000 0.203 94 G HA3 -0.149 3.811 3.960 0.000 0.000 0.203 94 G C 0.135 175.098 174.900 0.105 0.000 0.993 94 G CA -0.061 45.096 45.100 0.094 0.000 0.661 94 G HN 0.667 nan 8.290 nan 0.000 0.518 95 V N 1.694 121.694 119.914 0.144 0.000 2.740 95 V HA 0.187 4.307 4.120 0.000 0.000 0.303 95 V C 2.125 178.283 176.094 0.106 0.000 1.054 95 V CA 0.514 62.888 62.300 0.122 0.000 1.106 95 V CB 1.289 33.205 31.823 0.155 0.000 0.957 95 V HN 0.305 nan 8.190 nan 0.000 0.486 96 L N 2.016 123.287 121.223 0.080 0.000 2.109 96 L HA 0.112 4.452 4.340 0.000 0.000 0.207 96 L C 0.680 177.602 176.870 0.087 0.000 1.086 96 L CA 1.235 56.120 54.840 0.075 0.000 0.760 96 L CB -0.055 42.039 42.059 0.059 0.000 0.910 96 L HN 0.760 nan 8.230 nan 0.000 0.437 97 D N -2.989 117.467 120.400 0.094 0.000 2.807 97 D HA 0.212 4.852 4.640 0.000 0.000 0.279 97 D C -1.622 174.744 176.300 0.110 0.000 1.247 97 D CA -0.496 53.552 54.000 0.079 0.000 0.749 97 D CB 1.022 41.844 40.800 0.035 0.000 1.264 97 D HN -0.049 nan 8.370 nan 0.000 0.421 98 Y N -0.871 119.427 120.300 -0.003 0.000 2.524 98 Y HA 0.837 5.387 4.550 0.000 0.000 0.344 98 Y C -1.036 174.824 175.900 -0.066 0.000 1.012 98 Y CA -0.793 57.281 58.100 -0.043 0.000 1.068 98 Y CB 1.052 39.482 38.460 -0.049 0.000 1.249 98 Y HN 0.143 nan 8.280 nan 0.000 0.468 102 D N 1.075 121.442 120.400 -0.056 0.000 2.317 102 D HA -0.070 4.570 4.640 0.000 0.000 0.211 102 D C 0.409 176.656 176.300 -0.088 0.000 0.966 102 D CA 0.799 54.766 54.000 -0.055 0.000 0.876 102 D CB 0.244 41.022 40.800 -0.037 0.000 0.927 102 D HN 0.328 nan 8.370 nan 0.000 0.519 103 S N -1.439 114.165 115.700 -0.161 0.000 2.579 103 S HA 0.490 4.960 4.470 0.000 0.000 0.272 103 S C 0.450 174.931 174.600 -0.199 0.000 1.141 103 S CA -0.934 57.137 58.200 -0.216 0.000 0.843 103 S CB 3.007 65.932 63.200 -0.458 0.000 1.122 103 S HN -0.047 nan 8.310 nan 0.000 0.468 104 R N 1.381 121.820 120.500 -0.102 0.000 2.103 104 R HA -0.174 4.166 4.340 0.000 0.000 0.242 104 R C 2.247 178.526 176.300 -0.034 0.000 1.142 104 R CA 2.804 58.880 56.100 -0.040 0.000 0.960 104 R CB -1.200 29.112 30.300 0.020 0.000 0.858 104 R HN 0.934 nan 8.270 nan 0.000 0.439 105 H N -0.951 118.134 119.070 0.025 0.000 2.423 105 H HA 0.012 4.568 4.556 0.000 0.000 0.297 105 H C 1.650 177.009 175.328 0.051 0.000 1.075 105 H CA 1.453 57.522 56.048 0.034 0.000 1.342 105 H CB -0.428 29.352 29.762 0.030 0.000 1.395 105 H HN 0.398 nan 8.280 nan 0.000 0.530 106 S N 1.271 116.747 115.700 -0.373 0.000 2.387 106 S HA -0.056 4.414 4.470 0.000 0.000 0.226 106 S C 2.284 176.879 174.600 -0.010 0.000 1.026 106 S CA 0.449 58.574 58.200 -0.125 0.000 0.972 106 S CB -0.810 62.276 63.200 -0.190 0.000 0.814 106 S HN 0.346 nan 8.310 nan 0.000 0.477 107 L N 0.902 122.101 121.223 -0.040 0.000 2.127 107 L HA -0.134 4.207 4.340 0.000 0.000 0.211 107 L C 2.999 179.899 176.870 0.050 0.000 1.089 107 L CA 1.755 56.599 54.840 0.007 0.000 0.757 107 L CB -0.520 41.530 42.059 -0.014 0.000 0.899 107 L HN 0.441 nan 8.230 nan 0.000 0.434 108 Q N -0.721 119.116 119.800 0.061 0.000 2.291 108 Q HA -0.271 4.069 4.340 0.000 0.000 0.206 108 Q C 1.861 177.909 176.000 0.079 0.000 0.976 108 Q CA 1.517 57.359 55.803 0.065 0.000 0.875 108 Q CB -0.488 28.297 28.738 0.077 0.000 0.927 108 Q HN 0.512 nan 8.270 nan 0.000 0.450 109 Y N -0.149 120.151 120.300 0.001 0.000 2.151 109 Y HA -0.313 4.238 4.550 0.000 0.000 0.284 109 Y C 2.047 177.939 175.900 -0.013 0.000 1.166 109 Y CA 2.009 60.103 58.100 -0.010 0.000 1.163 109 Y CB -0.532 37.909 38.460 -0.033 0.000 0.974 109 Y HN 0.241 nan 8.280 nan 0.000 0.511 110 A N -0.849 122.062 122.820 0.152 0.000 1.940 110 A HA -0.192 4.128 4.320 0.000 0.000 0.219 110 A C 2.284 179.874 177.584 0.010 0.000 1.176 110 A CA 2.088 54.172 52.037 0.079 0.000 0.631 110 A CB -1.308 17.729 19.000 0.063 0.000 0.814 110 A HN 0.345 nan 8.150 nan 0.000 0.446 111 V N -0.133 119.780 119.914 -0.002 0.000 2.261 111 V HA -0.175 3.945 4.120 0.000 0.000 0.246 111 V C 2.845 178.936 176.094 -0.006 0.000 1.047 111 V CA 2.011 64.304 62.300 -0.012 0.000 1.015 111 V CB -1.679 30.136 31.823 -0.013 0.000 0.642 111 V HN 0.576 nan 8.190 nan 0.000 0.446 112 G N -0.167 108.605 108.800 -0.046 0.000 2.422 112 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 112 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 112 G C 1.584 176.441 174.900 -0.072 0.000 1.146 112 G CA 1.147 46.216 45.100 -0.052 0.000 0.769 112 G HN 0.411 nan 8.290 nan 0.000 0.547 113 L N 1.465 122.602 121.223 -0.144 0.000 1.994 113 L HA -0.058 4.282 4.340 0.000 0.000 0.208 113 L C 3.059 179.933 176.870 0.006 0.000 1.071 113 L CA 2.308 57.085 54.840 -0.105 0.000 0.745 113 L CB -0.662 41.345 42.059 -0.086 0.000 0.892 113 L HN 0.213 nan 8.230 nan 0.000 0.431 114 V N -3.162 116.774 119.914 0.038 0.000 2.515 114 V HA -0.239 3.881 4.120 0.000 0.000 0.250 114 V C 2.583 178.774 176.094 0.162 0.000 1.058 114 V CA 1.835 64.183 62.300 0.080 0.000 1.064 114 V CB -1.338 30.516 31.823 0.051 0.000 0.675 114 V HN 0.597 nan 8.190 nan 0.000 0.461 115 H N 1.473 120.556 119.070 0.021 0.000 2.293 115 H HA -0.103 4.453 4.556 0.000 0.000 0.300 115 H C 2.380 177.759 175.328 0.085 0.000 1.082 115 H CA 2.629 58.711 56.048 0.056 0.000 1.308 115 H CB -0.250 29.518 29.762 0.010 0.000 1.375 115 H HN 0.404 nan 8.280 nan 0.000 0.495 116 R N 0.323 120.854 120.500 0.051 0.000 2.091 116 R HA -0.060 4.280 4.340 0.000 0.000 0.238 116 R C 2.721 179.022 176.300 0.001 0.000 1.136 116 R CA 1.461 57.533 56.100 -0.047 0.000 0.959 116 R CB -0.782 29.474 30.300 -0.074 0.000 0.856 116 R HN 0.392 nan 8.270 nan 0.000 0.437 117 L N -0.811 120.443 121.223 0.052 0.000 2.046 117 L HA -0.202 4.138 4.340 0.000 0.000 0.208 117 L C 2.246 179.161 176.870 0.076 0.000 1.077 117 L CA 1.621 56.493 54.840 0.054 0.000 0.747 117 L CB -0.718 41.385 42.059 0.074 0.000 0.896 117 L HN 0.265 nan 8.230 nan 0.000 0.432 118 Y N 0.943 121.264 120.300 0.035 0.000 2.097 118 Y HA -0.256 4.294 4.550 0.000 0.000 0.282 118 Y C 2.318 178.230 175.900 0.019 0.000 1.152 118 Y CA 1.612 59.738 58.100 0.043 0.000 1.136 118 Y CB -0.358 38.153 38.460 0.084 0.000 0.975 118 Y HN -0.018 nan 8.280 nan 0.000 0.498 119 L N 0.260 121.375 121.223 -0.180 0.000 2.141 119 L HA -0.231 4.109 4.340 0.000 0.000 0.209 119 L C 2.008 178.741 176.870 -0.227 0.000 1.094 119 L CA 1.285 55.954 54.840 -0.285 0.000 0.763 119 L CB -0.696 41.266 42.059 -0.162 0.000 0.908 119 L HN 0.239 nan 8.230 nan 0.000 0.437 120 N N 0.097 118.708 118.700 -0.147 0.000 2.289 120 N HA -0.182 4.558 4.740 0.000 0.000 0.184 120 N C 1.801 177.242 175.510 -0.115 0.000 1.016 120 N CA 0.874 53.858 53.050 -0.111 0.000 0.872 120 N CB -0.203 38.241 38.487 -0.072 0.000 0.973 120 N HN 0.442 nan 8.380 nan 0.000 0.433 121 Q N 0.267 119.982 119.800 -0.142 0.000 2.197 121 Q HA -0.134 4.206 4.340 0.000 0.000 0.207 121 Q C 0.791 176.723 176.000 -0.114 0.000 0.984 121 Q CA 1.150 56.882 55.803 -0.119 0.000 0.869 121 Q CB -0.111 28.545 28.738 -0.137 0.000 0.906 121 Q HN 0.549 nan 8.270 nan 0.000 0.426 122 Q N -0.231 119.484 119.800 -0.141 0.000 2.201 122 Q HA 0.272 4.612 4.340 0.000 0.000 0.217 122 Q C -0.471 175.478 176.000 -0.085 0.000 0.860 122 Q CA -0.110 55.628 55.803 -0.108 0.000 0.984 122 Q CB 0.744 29.406 28.738 -0.127 0.000 1.095 122 Q HN 0.288 nan 8.270 nan 0.000 0.477 123 I N 1.064 121.585 120.570 -0.081 0.000 2.433 123 I HA 0.237 4.407 4.170 0.000 0.000 0.292 123 I C -0.222 175.871 176.117 -0.040 0.000 1.001 123 I CA -0.616 60.646 61.300 -0.064 0.000 1.119 123 I CB 1.942 39.896 38.000 -0.076 0.000 1.289 123 I HN -0.005 nan 8.210 nan 0.000 0.438 124 E N 5.690 125.882 120.200 -0.012 0.000 2.175 124 E HA 0.523 4.874 4.350 0.000 0.000 0.278 124 E C -0.923 175.701 176.600 0.039 0.000 0.969 124 E CA -0.607 55.819 56.400 0.043 0.000 0.796 124 E CB 2.613 32.382 29.700 0.115 0.000 1.104 124 E HN 0.434 nan 8.360 nan 0.000 0.395 125 V N 0.740 120.694 119.914 0.067 0.000 3.074 125 V HA 0.713 4.834 4.120 0.000 0.000 0.314 125 V C -1.318 174.825 176.094 0.082 0.000 1.117 125 V CA -1.067 61.255 62.300 0.036 0.000 1.014 125 V CB 1.889 33.709 31.823 -0.005 0.000 1.057 125 V HN 0.486 nan 8.190 nan 0.000 0.438 126 L N 2.602 123.845 121.223 0.033 0.000 2.410 126 L HA 0.817 5.157 4.340 0.000 0.000 0.270 126 L C -0.888 176.000 176.870 0.030 0.000 0.983 126 L CA -0.339 54.528 54.840 0.044 0.000 0.822 126 L CB 2.012 44.070 42.059 -0.002 0.000 1.285 126 L HN 0.668 nan 8.230 nan 0.000 0.409 127 V N 5.646 125.586 119.914 0.043 0.000 2.370 127 V HA 0.541 4.661 4.120 0.000 0.000 0.283 127 V C -0.446 175.673 176.094 0.041 0.000 1.023 127 V CA -0.611 61.717 62.300 0.045 0.000 0.857 127 V CB 1.601 33.462 31.823 0.063 0.000 0.985 127 V HN 0.534 nan 8.190 nan 0.000 0.443 128 V N 4.079 124.017 119.914 0.040 0.000 2.378 128 V HA 0.666 4.786 4.120 0.000 0.000 0.288 128 V C -0.669 175.448 176.094 0.038 0.000 1.016 128 V CA -0.302 62.017 62.300 0.031 0.000 0.840 128 V CB 1.526 33.371 31.823 0.037 0.000 0.994 128 V HN 0.939 nan 8.190 nan 0.000 0.431 129 D N 3.022 123.435 120.400 0.021 0.000 2.871 129 D HA 0.144 4.784 4.640 0.000 0.000 0.209 129 D C 0.112 176.407 176.300 -0.008 0.000 1.292 129 D CA -0.328 53.681 54.000 0.015 0.000 0.869 129 D CB 2.322 43.146 40.800 0.039 0.000 1.663 129 D HN 0.607 nan 8.370 nan 0.000 0.557 130 D N 1.065 121.453 120.400 -0.020 0.000 2.347 130 D HA -0.046 4.594 4.640 0.000 0.000 0.213 130 D C 0.388 176.676 176.300 -0.021 0.000 0.985 130 D CA -0.042 53.950 54.000 -0.014 0.000 0.879 130 D CB 0.204 40.990 40.800 -0.024 0.000 0.919 130 D HN 0.103 nan 8.370 nan 0.000 0.526 131 S N 0.540 116.223 115.700 -0.029 0.000 2.439 131 S HA 0.184 4.654 4.470 0.000 0.000 0.282 131 S C 1.067 175.620 174.600 -0.079 0.000 1.170 131 S CA -0.745 57.431 58.200 -0.038 0.000 1.054 131 S CB 1.396 64.581 63.200 -0.025 0.000 0.956 131 S HN 0.176 nan 8.310 nan 0.000 0.490 132 R N 3.003 123.426 120.500 -0.128 0.000 2.091 132 R HA -0.122 4.219 4.340 0.000 0.000 0.238 132 R C 2.169 178.298 176.300 -0.286 0.000 1.136 132 R CA 2.464 58.392 56.100 -0.287 0.000 0.959 132 R CB -0.954 29.160 30.300 -0.309 0.000 0.856 132 R HN 0.880 nan 8.270 nan 0.000 0.437 133 T N -1.558 112.911 114.554 -0.142 0.000 2.708 133 T HA -0.157 4.193 4.350 0.000 0.000 0.266 133 T C 2.075 176.759 174.700 -0.027 0.000 1.037 133 T CA 1.660 63.716 62.100 -0.073 0.000 1.146 133 T CB -0.535 68.309 68.868 -0.040 0.000 0.865 133 T HN 0.419 nan 8.240 nan 0.000 0.435 134 S N 1.588 117.271 115.700 -0.029 0.000 2.387 134 S HA -0.017 4.454 4.470 0.000 0.000 0.226 134 S C 2.272 176.898 174.600 0.043 0.000 1.026 134 S CA 0.681 58.877 58.200 -0.007 0.000 0.972 134 S CB -0.616 62.575 63.200 -0.015 0.000 0.814 134 S HN 0.545 nan 8.310 nan 0.000 0.477 135 R N 0.734 121.253 120.500 0.032 0.000 2.096 135 R HA -0.164 4.176 4.340 0.000 0.000 0.240 135 R C 2.330 178.744 176.300 0.190 0.000 1.139 135 R CA 2.094 58.247 56.100 0.089 0.000 0.952 135 R CB -0.535 29.795 30.300 0.051 0.000 0.854 135 R HN 0.691 nan 8.270 nan 0.000 0.436 136 H N -1.316 117.766 119.070 0.019 0.000 2.428 136 H HA -0.053 4.503 4.556 0.001 0.000 0.296 136 H C 2.290 177.632 175.328 0.023 0.000 1.062 136 H CA 0.772 56.830 56.048 0.017 0.000 1.350 136 H CB 0.138 29.906 29.762 0.009 0.000 1.403 136 H HN 0.201 nan 8.280 nan 0.000 0.533 137 R N 1.062 121.648 120.500 0.144 0.000 2.073 137 R HA -0.074 4.266 4.340 0.000 0.000 0.234 137 R C 0.658 177.023 176.300 0.108 0.000 1.134 137 R CA 1.167 57.318 56.100 0.084 0.000 0.952 137 R CB -0.099 30.214 30.300 0.022 0.000 0.850 137 R HN 0.117 nan 8.270 nan 0.000 0.433 141 Q N 0.405 120.247 119.800 0.070 0.000 2.172 141 Q HA 0.136 4.476 4.340 0.000 0.000 0.200 141 Q C 1.774 177.810 176.000 0.059 0.000 0.964 141 Q CA 1.451 57.303 55.803 0.081 0.000 0.855 141 Q CB -0.130 28.685 28.738 0.129 0.000 0.918 141 Q HN 0.724 nan 8.270 nan 0.000 0.444 142 L N 0.147 121.400 121.223 0.049 0.000 2.093 142 L HA -0.156 4.184 4.340 0.000 0.000 0.208 142 L C 2.360 179.232 176.870 0.003 0.000 1.085 142 L CA 1.089 55.940 54.840 0.017 0.000 0.755 142 L CB -0.277 41.786 42.059 0.008 0.000 0.904 142 L HN 0.135 nan 8.230 nan 0.000 0.435 143 R N 0.203 120.704 120.500 0.001 0.000 2.152 143 R HA -0.119 4.221 4.340 0.000 0.000 0.232 143 R C 1.924 178.226 176.300 0.003 0.000 1.117 143 R CA 0.914 57.007 56.100 -0.011 0.000 0.981 143 R CB -0.075 30.212 30.300 -0.022 0.000 0.870 143 R HN 0.331 nan 8.270 nan 0.000 0.451 144 K N 0.383 120.795 120.400 0.019 0.000 2.525 144 K HA -0.061 4.260 4.320 0.000 0.000 0.192 144 K C 1.117 177.734 176.600 0.028 0.000 1.029 144 K CA 0.581 56.886 56.287 0.031 0.000 1.029 144 K CB 0.318 32.846 32.500 0.047 0.000 0.814 144 K HN 0.282 nan 8.250 nan 0.000 0.503 145 Q N 0.380 120.189 119.800 0.016 0.000 2.280 145 Q HA 0.183 4.523 4.340 0.000 0.000 0.201 145 Q C 0.094 176.091 176.000 -0.005 0.000 0.890 145 Q CA -0.022 55.785 55.803 0.006 0.000 0.947 145 Q CB 0.225 28.960 28.738 -0.005 0.000 1.081 145 Q HN 0.216 nan 8.270 nan 0.000 0.502 146 L N -0.049 121.171 121.223 -0.004 0.000 4.429 146 L HA -0.260 4.080 4.340 0.000 0.000 0.422 146 L C -0.293 176.555 176.870 -0.036 0.000 1.149 146 L CA 0.162 54.994 54.840 -0.014 0.000 0.972 146 L CB -1.879 40.179 42.059 -0.002 0.000 2.059 146 L HN 0.313 nan 8.230 nan 0.000 0.870 147 L N 0.509 121.709 121.223 -0.039 0.000 2.453 147 L HA 0.219 4.560 4.340 0.000 0.000 0.261 147 L C 0.953 177.783 176.870 -0.065 0.000 1.179 147 L CA -0.191 54.617 54.840 -0.052 0.000 0.813 147 L CB 0.401 42.433 42.059 -0.044 0.000 1.110 147 L HN 0.034 nan 8.230 nan 0.000 0.466 148 Q N 2.433 122.186 119.800 -0.079 0.000 2.377 148 Q HA 0.307 4.647 4.340 0.000 0.000 0.249 148 Q C -0.891 175.014 176.000 -0.158 0.000 1.005 148 Q CA -0.274 55.453 55.803 -0.127 0.000 0.912 148 Q CB 1.333 29.993 28.738 -0.129 0.000 1.223 148 Q HN 0.284 nan 8.270 nan 0.000 0.459 149 V N 4.586 124.389 119.914 -0.186 0.000 2.347 149 V HA 0.245 4.365 4.120 0.000 0.000 0.280 149 V C 0.289 176.250 176.094 -0.222 0.000 1.021 149 V CA -0.722 61.499 62.300 -0.131 0.000 0.847 149 V CB 0.719 32.498 31.823 -0.073 0.000 0.990 149 V HN 0.659 nan 8.190 nan 0.000 0.444 150 H N 3.400 122.414 119.070 -0.094 0.000 2.505 150 H HA 0.495 5.051 4.556 0.000 0.000 0.351 150 H C -0.354 174.942 175.328 -0.053 0.000 1.151 150 H CA -0.355 55.632 56.048 -0.100 0.000 1.339 150 H CB 2.260 31.941 29.762 -0.134 0.000 1.483 150 H HN 0.692 nan 8.280 nan 0.000 0.558 151 E N 0.833 121.083 120.200 0.083 0.000 2.210 151 E HA 0.582 4.933 4.350 0.000 0.000 0.266 151 E C -1.708 174.908 176.600 0.027 0.000 0.883 151 E CA -1.024 55.406 56.400 0.050 0.000 0.761 151 E CB 1.407 31.132 29.700 0.042 0.000 1.156 151 E HN 0.718 nan 8.360 nan 0.000 0.412 152 A N 2.589 125.409 122.820 0.000 0.000 2.398 152 A HA 0.375 4.695 4.320 0.000 0.000 0.301 152 A C 0.175 177.697 177.584 -0.104 0.000 1.041 152 A CA -0.414 51.580 52.037 -0.072 0.000 0.711 152 A CB 1.565 20.527 19.000 -0.063 0.000 1.240 152 A HN 0.679 nan 8.150 nan 0.000 0.420 153 S N 0.914 116.481 115.700 -0.223 0.000 2.528 153 S HA 0.176 4.646 4.470 0.000 0.000 0.219 153 S C 0.626 175.153 174.600 -0.122 0.000 0.985 153 S CA 0.843 58.942 58.200 -0.168 0.000 0.914 153 S CB -0.485 62.639 63.200 -0.128 0.000 0.776 153 S HN 1.016 nan 8.310 nan 0.000 0.526 154 H N -3.313 115.755 119.070 -0.003 0.000 2.948 154 H HA 0.662 5.219 4.556 0.001 0.000 0.315 154 H C 0.883 176.210 175.328 -0.002 0.000 1.360 154 H CA -0.578 55.459 56.048 -0.018 0.000 1.125 154 H CB 0.992 30.735 29.762 -0.031 0.000 1.844 154 H HN -0.022 nan 8.280 nan 0.000 0.529 155 A N 0.650 123.581 122.820 0.185 0.000 1.933 155 A HA -0.168 4.152 4.320 0.000 0.000 0.218 155 A C 2.391 180.062 177.584 0.145 0.000 1.175 155 A CA 1.821 53.929 52.037 0.118 0.000 0.628 155 A CB -0.844 18.203 19.000 0.078 0.000 0.814 155 A HN 0.743 nan 8.150 nan 0.000 0.444 156 R N -0.232 120.413 120.500 0.241 0.000 2.083 156 R HA -0.198 4.142 4.340 0.000 0.000 0.237 156 R C 2.186 178.599 176.300 0.188 0.000 1.137 156 R CA 1.906 58.128 56.100 0.203 0.000 0.951 156 R CB -0.330 30.064 30.300 0.156 0.000 0.851 156 R HN 0.708 nan 8.270 nan 0.000 0.434 157 E N -0.335 119.987 120.200 0.203 0.000 2.077 157 E HA -0.191 4.159 4.350 0.000 0.000 0.193 157 E C 1.786 178.386 176.600 -0.001 0.000 0.989 157 E CA 1.175 57.569 56.400 -0.012 0.000 0.800 157 E CB -0.095 29.417 29.700 -0.314 0.000 0.746 157 E HN 0.496 nan 8.360 nan 0.000 0.452 158 A N 0.908 123.733 122.820 0.007 0.000 1.877 158 A HA -0.161 4.159 4.320 0.000 0.000 0.216 158 A C 2.180 179.782 177.584 0.031 0.000 1.186 158 A CA 1.175 53.220 52.037 0.015 0.000 0.620 158 A CB -0.686 18.330 19.000 0.027 0.000 0.822 158 A HN 0.287 nan 8.150 nan 0.000 0.443 159 L N -0.715 120.539 121.223 0.052 0.000 2.042 159 L HA -0.218 4.122 4.340 0.000 0.000 0.210 159 L C 3.095 179.992 176.870 0.046 0.000 1.076 159 L CA 1.212 56.087 54.840 0.058 0.000 0.749 159 L CB -0.540 41.557 42.059 0.063 0.000 0.893 159 L HN 0.433 nan 8.230 nan 0.000 0.432 160 A N -0.684 122.162 122.820 0.043 0.000 1.933 160 A HA -0.189 4.131 4.320 0.000 0.000 0.218 160 A C 2.368 179.967 177.584 0.025 0.000 1.175 160 A CA 2.253 54.310 52.037 0.033 0.000 0.628 160 A CB -0.890 18.135 19.000 0.040 0.000 0.814 160 A HN 0.391 nan 8.150 nan 0.000 0.444 161 T N 0.465 115.038 114.554 0.032 0.000 2.746 161 T HA -0.078 4.272 4.350 0.000 0.000 0.267 161 T C 1.777 176.484 174.700 0.011 0.000 1.039 161 T CA 1.452 63.583 62.100 0.051 0.000 1.142 161 T CB -0.359 68.523 68.868 0.024 0.000 0.866 161 T HN 0.371 nan 8.240 nan 0.000 0.444 162 L N 0.721 121.935 121.223 -0.015 0.000 2.093 162 L HA -0.064 4.276 4.340 0.000 0.000 0.208 162 L C 2.868 179.721 176.870 -0.028 0.000 1.085 162 L CA 1.026 55.844 54.840 -0.038 0.000 0.755 162 L CB -0.447 41.605 42.059 -0.013 0.000 0.904 162 L HN 0.162 nan 8.230 nan 0.000 0.435 163 E N -0.177 120.021 120.200 -0.003 0.000 2.077 163 E HA -0.269 4.081 4.350 0.000 0.000 0.193 163 E C 2.114 178.673 176.600 -0.068 0.000 0.989 163 E CA 1.187 57.582 56.400 -0.009 0.000 0.800 163 E CB -0.077 29.626 29.700 0.004 0.000 0.746 163 E HN 0.385 nan 8.360 nan 0.000 0.452 164 Q N 0.133 119.863 119.800 -0.116 0.000 2.187 164 Q HA -0.068 4.272 4.340 0.000 0.000 0.199 164 Q C 0.218 175.927 176.000 -0.485 0.000 0.957 164 Q CA 1.106 56.738 55.803 -0.285 0.000 0.857 164 Q CB 0.263 28.803 28.738 -0.330 0.000 0.929 164 Q HN 0.268 nan 8.270 nan 0.000 0.453 165 H N 0.087 119.093 119.070 -0.108 0.000 2.418 165 H HA 0.225 4.781 4.556 0.000 0.000 0.238 165 H C -1.954 173.288 175.328 -0.144 0.000 1.403 165 H CA -1.778 54.187 56.048 -0.138 0.000 1.419 165 H CB 1.177 30.765 29.762 -0.291 0.000 1.463 165 H HN 0.276 nan 8.280 nan 0.000 0.515 166 P HA -0.069 nan 4.420 nan 0.000 0.228 166 P C 1.360 178.616 177.300 -0.074 0.000 1.151 166 P CA 0.568 63.624 63.100 -0.074 0.000 0.770 166 P CB 0.255 31.920 31.700 -0.058 0.000 0.786 167 A N -0.214 122.589 122.820 -0.028 0.000 2.168 167 A HA 0.010 4.330 4.320 0.000 0.000 0.215 167 A C 1.295 178.851 177.584 -0.047 0.000 1.152 167 A CA 0.001 52.022 52.037 -0.027 0.000 0.716 167 A CB -1.097 17.911 19.000 0.012 0.000 0.794 167 A HN 0.153 nan 8.150 nan 0.000 0.465 168 I N 0.714 121.241 120.570 -0.071 0.000 2.741 168 I HA -0.070 4.100 4.170 0.000 0.000 0.288 168 I C 1.694 177.750 176.117 -0.102 0.000 1.192 168 I CA 0.275 61.523 61.300 -0.087 0.000 1.426 168 I CB 0.704 38.617 38.000 -0.146 0.000 1.367 168 I HN 0.489 nan 8.210 nan 0.000 0.563 169 R N 5.544 125.997 120.500 -0.079 0.000 2.419 169 R HA 0.373 4.713 4.340 0.000 0.000 0.235 169 R C -0.400 175.854 176.300 -0.077 0.000 0.899 169 R CA -0.323 55.724 56.100 -0.088 0.000 1.048 169 R CB 0.423 30.678 30.300 -0.076 0.000 1.182 169 R HN 0.457 nan 8.270 nan 0.000 0.544 170 L N 1.001 122.186 121.223 -0.063 0.000 2.464 170 L HA 0.537 4.877 4.340 0.000 0.000 0.266 170 L C -1.610 175.234 176.870 -0.043 0.000 0.965 170 L CA -0.898 53.909 54.840 -0.055 0.000 0.833 170 L CB 2.656 44.680 42.059 -0.058 0.000 1.296 170 L HN -0.116 nan 8.230 nan 0.000 0.405 171 V N 5.446 125.338 119.914 -0.037 0.000 2.495 171 V HA 0.529 4.649 4.120 0.000 0.000 0.298 171 V C -0.519 175.558 176.094 -0.028 0.000 1.031 171 V CA -0.540 61.747 62.300 -0.022 0.000 0.871 171 V CB 1.623 33.443 31.823 -0.006 0.000 0.988 171 V HN 0.595 nan 8.190 nan 0.000 0.432 172 L N 5.195 126.406 121.223 -0.020 0.000 2.272 172 L HA 0.592 4.932 4.340 0.000 0.000 0.289 172 L C -0.273 176.602 176.870 0.009 0.000 1.032 172 L CA -0.081 54.741 54.840 -0.030 0.000 0.810 172 L CB 1.681 43.723 42.059 -0.029 0.000 1.205 172 L HN 0.418 nan 8.230 nan 0.000 0.422 173 V N 2.071 121.986 119.914 0.002 0.000 2.378 173 V HA 0.272 4.392 4.120 0.000 0.000 0.288 173 V C -0.267 175.914 176.094 0.144 0.000 1.016 173 V CA -0.804 61.540 62.300 0.073 0.000 0.840 173 V CB 1.730 33.619 31.823 0.110 0.000 0.994 173 V HN 0.693 nan 8.190 nan 0.000 0.431 174 D N 2.550 123.039 120.400 0.148 0.000 2.372 174 D HA 0.112 4.752 4.640 0.000 0.000 0.243 174 D C 0.887 177.330 176.300 0.237 0.000 1.121 174 D CA 0.115 54.214 54.000 0.164 0.000 0.898 174 D CB 0.897 41.715 40.800 0.030 0.000 1.202 174 D HN 0.592 nan 8.370 nan 0.000 0.428 175 Y N 1.908 122.382 120.300 0.290 0.000 2.206 175 Y HA 0.076 4.625 4.550 -0.000 0.000 0.292 175 Y C 0.465 176.488 175.900 0.205 0.000 1.123 175 Y CA 0.298 58.559 58.100 0.269 0.000 1.142 175 Y CB -0.652 37.957 38.460 0.248 0.000 1.006 175 Y HN 0.434 nan 8.280 nan 0.000 0.518 179 E N 0.361 120.476 120.200 -0.142 0.000 4.625 179 E HA -0.216 4.134 4.350 0.000 0.000 0.165 179 E C -0.555 176.002 176.600 -0.071 0.000 1.173 179 E CA 1.544 57.887 56.400 -0.096 0.000 2.452 179 E CB -0.993 28.643 29.700 -0.106 0.000 1.745 179 E HN 0.511 nan 8.360 nan 0.000 0.486 180 I N 2.500 123.026 120.570 -0.072 0.000 2.503 180 I HA 0.234 4.404 4.170 0.000 0.000 0.282 180 I C -0.338 175.754 176.117 -0.042 0.000 1.059 180 I CA -0.851 60.428 61.300 -0.035 0.000 1.081 180 I CB 1.268 39.264 38.000 -0.005 0.000 1.210 180 I HN 0.207 nan 8.210 nan 0.000 0.450 181 D N 4.521 124.900 120.400 -0.036 0.000 2.414 181 D HA 0.161 4.802 4.640 0.000 0.000 0.251 181 D C 1.387 177.715 176.300 0.046 0.000 1.252 181 D CA -0.274 53.713 54.000 -0.021 0.000 0.999 181 D CB 0.721 41.529 40.800 0.013 0.000 1.093 181 D HN 0.476 nan 8.370 nan 0.000 0.515 182 G N -0.474 108.388 108.800 0.103 0.000 2.402 182 G HA2 -0.166 3.794 3.960 0.000 0.000 0.216 182 G HA3 -0.166 3.794 3.960 0.000 0.000 0.216 182 G C 1.465 176.473 174.900 0.181 0.000 1.162 182 G CA 0.571 45.793 45.100 0.203 0.000 0.777 182 G HN 0.469 nan 8.290 nan 0.000 0.539 183 I N 1.627 122.212 120.570 0.025 0.000 2.315 183 I HA -0.089 4.081 4.170 0.000 0.000 0.248 183 I C 2.849 178.989 176.117 0.038 0.000 1.117 183 I CA 1.022 62.301 61.300 -0.034 0.000 1.404 183 I CB -1.212 36.706 38.000 -0.136 0.000 1.071 183 I HN 0.089 nan 8.210 nan 0.000 0.419 184 S N 1.085 116.805 115.700 0.034 0.000 2.368 184 S HA -0.152 4.318 4.470 0.000 0.000 0.225 184 S C 1.990 176.622 174.600 0.053 0.000 1.030 184 S CA 1.027 59.248 58.200 0.034 0.000 0.999 184 S CB -0.452 62.761 63.200 0.021 0.000 0.844 184 S HN 0.345 nan 8.310 nan 0.000 0.459 185 L N 1.969 123.236 121.223 0.074 0.000 2.046 185 L HA -0.028 4.312 4.340 0.000 0.000 0.208 185 L C 2.162 179.093 176.870 0.103 0.000 1.077 185 L CA 1.526 56.418 54.840 0.086 0.000 0.747 185 L CB -0.759 41.357 42.059 0.096 0.000 0.896 185 L HN 0.123 nan 8.230 nan 0.000 0.432 186 V N -0.061 119.935 119.914 0.136 0.000 2.287 186 V HA -0.238 3.882 4.120 0.000 0.000 0.248 186 V C 2.074 178.229 176.094 0.102 0.000 1.053 186 V CA 1.479 63.866 62.300 0.145 0.000 1.027 186 V CB -0.797 31.158 31.823 0.219 0.000 0.646 186 V HN 0.482 nan 8.190 nan 0.000 0.447 190 R N 1.461 122.001 120.500 0.066 0.000 2.235 190 R HA 0.004 4.344 4.340 0.000 0.000 0.213 190 R C 1.398 177.690 176.300 -0.012 0.000 1.059 190 R CA 0.803 56.931 56.100 0.047 0.000 0.997 190 R CB -0.068 30.267 30.300 0.058 0.000 0.884 190 R HN 0.491 nan 8.270 nan 0.000 0.462 191 E N 0.074 120.249 120.200 -0.042 0.000 2.268 191 E HA -0.127 4.223 4.350 0.000 0.000 0.195 191 E C 1.630 178.137 176.600 -0.155 0.000 0.995 191 E CA 0.840 57.195 56.400 -0.075 0.000 0.836 191 E CB 0.165 29.829 29.700 -0.061 0.000 0.763 191 E HN 0.282 nan 8.360 nan 0.000 0.491 192 R N -1.035 119.291 120.500 -0.290 0.000 2.225 192 R HA 0.123 4.463 4.340 0.000 0.000 0.194 192 R C -0.169 175.753 176.300 -0.630 0.000 0.949 192 R CA 0.258 55.999 56.100 -0.598 0.000 1.088 192 R CB 0.718 30.357 30.300 -1.103 0.000 1.106 192 R HN 0.007 nan 8.270 nan 0.000 0.566 193 Y N 0.568 120.872 120.300 0.008 0.000 2.391 193 Y HA 0.269 4.819 4.550 0.000 0.000 0.341 193 Y C 0.276 176.181 175.900 0.008 0.000 0.965 193 Y CA -1.754 56.349 58.100 0.005 0.000 1.067 193 Y CB 1.729 40.191 38.460 0.003 0.000 1.199 193 Y HN -0.067 nan 8.280 nan 0.000 0.450 194 S N 1.820 117.621 115.700 0.169 0.000 2.614 194 S HA 0.240 4.710 4.470 0.000 0.000 0.265 194 S C 0.980 175.630 174.600 0.084 0.000 1.303 194 S CA -0.652 57.606 58.200 0.096 0.000 1.000 194 S CB 1.050 64.289 63.200 0.065 0.000 0.935 194 S HN 0.754 nan 8.310 nan 0.000 0.551 195 K N 0.599 121.033 120.400 0.056 0.000 2.113 195 K HA -0.203 4.117 4.320 0.000 0.000 0.208 195 K C 2.117 178.728 176.600 0.017 0.000 1.047 195 K CA 1.940 58.249 56.287 0.038 0.000 0.928 195 K CB -0.329 32.190 32.500 0.031 0.000 0.716 195 K HN 0.587 nan 8.250 nan 0.000 0.446 196 Q N 0.423 120.234 119.800 0.017 0.000 2.311 196 Q HA -0.050 4.290 4.340 0.000 0.000 0.203 196 Q C 1.598 177.595 176.000 -0.006 0.000 0.954 196 Q CA 0.987 56.790 55.803 -0.000 0.000 0.885 196 Q CB 0.248 28.987 28.738 0.002 0.000 0.963 196 Q HN 0.362 nan 8.270 nan 0.000 0.471 197 Q N -0.917 118.891 119.800 0.013 0.000 2.297 197 Q HA 0.188 4.529 4.340 0.000 0.000 0.203 197 Q C -0.442 175.511 176.000 -0.079 0.000 0.931 197 Q CA 0.317 56.113 55.803 -0.012 0.000 0.885 197 Q CB 0.682 29.454 28.738 0.058 0.000 0.991 197 Q HN 0.114 nan 8.270 nan 0.000 0.498 198 L N 0.138 121.336 121.223 -0.041 0.000 2.611 198 L HA 0.508 4.848 4.340 0.000 0.000 0.263 198 L C -1.576 175.281 176.870 -0.021 0.000 0.969 198 L CA -0.467 54.331 54.840 -0.071 0.000 0.894 198 L CB 1.376 43.363 42.059 -0.120 0.000 1.229 198 L HN -0.052 nan 8.230 nan 0.000 0.416 199 A N 5.709 128.506 122.820 -0.038 0.000 2.388 199 A HA 0.764 5.084 4.320 0.000 0.000 0.257 199 A C -0.430 177.140 177.584 -0.024 0.000 1.095 199 A CA -0.102 51.918 52.037 -0.028 0.000 0.791 199 A CB 0.187 19.159 19.000 -0.048 0.000 1.029 199 A HN 0.666 nan 8.150 nan 0.000 0.489 200 I N 2.390 122.952 120.570 -0.014 0.000 2.499 200 I HA 0.337 4.507 4.170 0.000 0.000 0.288 200 I C -0.865 175.219 176.117 -0.056 0.000 1.048 200 I CA -0.151 61.137 61.300 -0.020 0.000 1.062 200 I CB 1.892 39.903 38.000 0.019 0.000 1.238 200 I HN 0.489 nan 8.210 nan 0.000 0.426 201 I N 5.048 125.560 120.570 -0.097 0.000 2.362 201 I HA 0.382 4.552 4.170 0.000 0.000 0.289 201 I C 0.681 176.642 176.117 -0.260 0.000 0.994 201 I CA -0.444 60.763 61.300 -0.155 0.000 1.158 201 I CB 1.711 39.616 38.000 -0.158 0.000 1.315 201 I HN 0.630 nan 8.210 nan 0.000 0.451 202 G N 7.425 115.938 108.800 -0.477 0.000 2.349 202 G HA2 0.420 4.381 3.960 0.000 0.000 0.281 202 G HA3 0.420 4.381 3.960 0.000 0.000 0.281 202 G C -0.146 174.412 174.900 -0.571 0.000 1.182 202 G CA -0.420 43.992 45.100 -1.147 0.000 0.899 202 G HN 0.370 nan 8.290 nan 0.000 0.455 203 I N 1.996 122.448 120.570 -0.197 0.000 2.396 203 I HA 0.283 4.454 4.170 0.000 0.000 0.289 203 I C 0.660 177.038 176.117 0.435 0.000 1.056 203 I CA 0.123 61.524 61.300 0.168 0.000 1.365 203 I CB 0.657 38.821 38.000 0.273 0.000 1.407 203 I HN 0.403 nan 8.210 nan 0.000 0.509 204 S N 5.934 121.853 115.700 0.365 0.000 2.811 204 S HA 0.874 5.345 4.470 0.000 0.000 0.311 204 S C -0.895 173.765 174.600 0.100 0.000 1.152 204 S CA -0.470 57.892 58.200 0.270 0.000 0.864 204 S CB 1.906 65.290 63.200 0.306 0.000 1.226 204 S HN 0.297 nan 8.310 nan 0.000 0.541 205 V N 0.885 120.745 119.914 -0.090 0.000 2.789 205 V HA 0.632 4.752 4.120 0.000 0.000 0.311 205 V C 0.600 176.665 176.094 -0.048 0.000 1.073 205 V CA -0.677 61.586 62.300 -0.062 0.000 0.921 205 V CB 1.312 33.041 31.823 -0.156 0.000 1.009 205 V HN 0.788 nan 8.190 nan 0.000 0.426 206 S N 0.732 116.432 115.700 0.000 0.000 2.575 206 S HA 0.133 4.604 4.470 0.000 0.000 0.215 206 S C 1.024 175.607 174.600 -0.028 0.000 0.966 206 S CA 0.702 58.892 58.200 -0.017 0.000 0.911 206 S CB -0.558 62.653 63.200 0.019 0.000 0.780 206 S HN 1.074 nan 8.310 nan 0.000 0.514 207 D N 1.571 121.953 120.400 -0.030 0.000 2.713 207 D HA 0.521 5.161 4.640 0.000 0.000 0.229 207 D C -0.008 176.256 176.300 -0.060 0.000 1.136 207 D CA -0.087 53.892 54.000 -0.034 0.000 1.010 207 D CB -0.205 40.583 40.800 -0.020 0.000 1.084 207 D HN 0.329 nan 8.370 nan 0.000 0.495 208 K N -1.443 118.918 120.400 -0.065 0.000 2.711 208 K HA 0.642 4.962 4.320 0.000 0.000 0.294 208 K C 0.134 176.693 176.600 -0.069 0.000 1.037 208 K CA -0.720 55.520 56.287 -0.078 0.000 0.858 208 K CB 1.426 33.854 32.500 -0.119 0.000 1.521 208 K HN 0.217 nan 8.250 nan 0.000 0.386 209 R N 0.877 121.339 120.500 -0.064 0.000 4.113 209 R HA 0.233 4.574 4.340 0.000 0.000 0.179 209 R C 0.750 177.009 176.300 -0.069 0.000 1.781 209 R CA 0.693 56.759 56.100 -0.057 0.000 1.402 209 R CB -1.472 28.800 30.300 -0.046 0.000 1.375 209 R HN 0.970 nan 8.270 nan 0.000 0.786 210 G N 0.666 109.419 108.800 -0.077 0.000 2.366 210 G HA2 -0.218 3.742 3.960 0.000 0.000 0.299 210 G HA3 -0.218 3.742 3.960 0.000 0.000 0.299 210 G C 0.885 175.730 174.900 -0.090 0.000 1.020 210 G CA 0.407 45.456 45.100 -0.086 0.000 1.026 210 G HN 0.837 nan 8.290 nan 0.000 0.512 211 L N 0.320 121.481 121.223 -0.103 0.000 2.079 211 L HA -0.018 4.322 4.340 0.000 0.000 0.210 211 L C 2.681 179.533 176.870 -0.030 0.000 1.081 211 L CA 3.007 57.777 54.840 -0.118 0.000 0.752 211 L CB -0.631 41.340 42.059 -0.147 0.000 0.896 211 L HN 0.346 nan 8.230 nan 0.000 0.433 212 S N -0.360 115.334 115.700 -0.011 0.000 2.356 212 S HA -0.161 4.309 4.470 0.000 0.000 0.223 212 S C 2.123 176.733 174.600 0.017 0.000 1.032 212 S CA 1.102 59.316 58.200 0.024 0.000 1.005 212 S CB -0.645 62.311 63.200 -0.406 0.000 0.867 212 S HN 0.667 nan 8.310 nan 0.000 0.449 213 A N 2.094 124.872 122.820 -0.070 0.000 1.892 213 A HA -0.208 4.112 4.320 0.000 0.000 0.218 213 A C 2.158 179.747 177.584 0.008 0.000 1.188 213 A CA 1.686 53.702 52.037 -0.035 0.000 0.631 213 A CB -0.575 18.392 19.000 -0.056 0.000 0.822 213 A HN 0.441 nan 8.150 nan 0.000 0.447 214 R N -2.217 118.270 120.500 -0.022 0.000 2.081 214 R HA -0.147 4.193 4.340 0.000 0.000 0.235 214 R C 2.081 178.387 176.300 0.010 0.000 1.131 214 R CA 1.678 57.754 56.100 -0.041 0.000 0.960 214 R CB -0.532 29.699 30.300 -0.115 0.000 0.856 214 R HN 0.635 nan 8.270 nan 0.000 0.436 215 Y N 1.188 121.508 120.300 0.033 0.000 2.128 215 Y HA -0.215 4.335 4.550 0.001 0.000 0.284 215 Y C 2.242 178.177 175.900 0.059 0.000 1.154 215 Y CA 1.372 59.508 58.100 0.060 0.000 1.149 215 Y CB -0.472 38.041 38.460 0.089 0.000 0.976 215 Y HN -0.006 nan 8.280 nan 0.000 0.505 216 L N -0.456 120.907 121.223 0.234 0.000 2.056 216 L HA -0.221 4.120 4.340 0.000 0.000 0.207 216 L C 2.189 179.122 176.870 0.104 0.000 1.078 216 L CA 1.441 56.373 54.840 0.153 0.000 0.749 216 L CB -0.507 41.626 42.059 0.122 0.000 0.901 216 L HN 0.111 nan 8.230 nan 0.000 0.433 217 K N -0.454 119.993 120.400 0.078 0.000 2.283 217 K HA -0.118 4.202 4.320 0.000 0.000 0.202 217 K C 1.806 178.438 176.600 0.054 0.000 1.048 217 K CA 0.634 56.952 56.287 0.051 0.000 0.948 217 K CB 0.062 32.579 32.500 0.028 0.000 0.742 217 K HN 0.250 nan 8.250 nan 0.000 0.458 218 Q N -0.706 119.139 119.800 0.075 0.000 2.360 218 Q HA 0.064 4.404 4.340 0.000 0.000 0.202 218 Q C 0.940 176.993 176.000 0.088 0.000 0.915 218 Q CA 0.633 56.481 55.803 0.075 0.000 0.943 218 Q CB 1.343 30.128 28.738 0.077 0.000 1.064 218 Q HN 0.532 nan 8.270 nan 0.000 0.511 219 G N 0.113 108.970 108.800 0.096 0.000 2.168 219 G HA2 -0.203 3.758 3.960 0.000 0.000 0.197 219 G HA3 -0.203 3.758 3.960 0.000 0.000 0.197 219 G C 0.311 175.269 174.900 0.097 0.000 0.997 219 G CA -0.096 45.055 45.100 0.086 0.000 0.658 219 G HN 0.510 nan 8.290 nan 0.000 0.513 220 A N 0.136 123.033 122.820 0.129 0.000 2.540 220 A HA 0.532 4.852 4.320 0.000 0.000 0.239 220 A C 1.251 178.881 177.584 0.078 0.000 1.061 220 A CA 1.144 53.240 52.037 0.100 0.000 0.758 220 A CB 0.080 19.143 19.000 0.103 0.000 0.991 220 A HN 0.436 nan 8.150 nan 0.000 0.502 221 N N 0.355 119.082 118.700 0.045 0.000 2.223 221 N HA -0.012 4.728 4.740 0.000 0.000 0.185 221 N C 0.139 175.683 175.510 0.056 0.000 1.016 221 N CA 1.764 54.840 53.050 0.044 0.000 0.863 221 N CB 0.126 38.623 38.487 0.017 0.000 0.983 221 N HN 0.783 nan 8.380 nan 0.000 0.429 222 D N -2.465 117.957 120.400 0.037 0.000 2.725 222 D HA 0.229 4.869 4.640 0.000 0.000 0.292 222 D C -1.656 174.663 176.300 0.033 0.000 1.288 222 D CA -0.739 53.280 54.000 0.032 0.000 0.784 222 D CB 0.814 41.576 40.800 -0.063 0.000 1.308 222 D HN -0.079 nan 8.370 nan 0.000 0.429 223 F N 0.232 120.138 119.950 -0.073 0.000 2.593 223 F HA 0.849 5.376 4.527 0.000 0.000 0.320 223 F C -1.732 174.013 175.800 -0.091 0.000 1.060 223 F CA -1.098 56.841 58.000 -0.101 0.000 0.940 223 F CB 1.212 40.202 39.000 -0.016 0.000 1.268 223 F HN 0.145 nan 8.300 nan 0.000 0.475 224 L N 3.261 124.445 121.223 -0.064 0.000 2.516 224 L HA 0.497 4.837 4.340 0.000 0.000 0.267 224 L C -1.747 175.219 176.870 0.159 0.000 0.957 224 L CA -0.470 54.288 54.840 -0.138 0.000 0.860 224 L CB 1.664 43.523 42.059 -0.333 0.000 1.265 224 L HN 0.710 nan 8.230 nan 0.000 0.403 225 N N 3.668 122.526 118.700 0.264 0.000 2.514 225 N HA 0.297 5.038 4.740 0.000 0.000 0.277 225 N C -0.727 175.012 175.510 0.382 0.000 1.126 225 N CA -0.221 53.017 53.050 0.314 0.000 0.978 225 N CB 1.362 40.019 38.487 0.282 0.000 1.106 225 N HN 0.659 nan 8.380 nan 0.000 0.461 226 Q N 1.827 121.840 119.800 0.355 0.000 2.230 226 Q HA 0.374 4.714 4.340 0.000 0.000 0.248 226 Q C -1.959 174.128 176.000 0.144 0.000 0.915 226 Q CA -1.552 54.415 55.803 0.274 0.000 0.900 226 Q CB 1.053 29.944 28.738 0.254 0.000 1.229 226 Q HN 0.392 nan 8.270 nan 0.000 0.439 227 P HA 0.131 nan 4.420 nan 0.000 0.275 227 P C -1.258 176.054 177.300 0.020 0.000 1.228 227 P CA -0.026 63.031 63.100 -0.073 0.000 0.786 227 P CB 0.366 32.022 31.700 -0.074 0.000 0.927 228 F N -0.976 119.010 119.950 0.060 0.000 2.579 228 F HA 0.657 5.184 4.527 0.000 0.000 0.324 228 F C 0.012 175.838 175.800 0.043 0.000 1.058 228 F CA -1.379 56.649 58.000 0.048 0.000 0.944 228 F CB 0.966 39.990 39.000 0.040 0.000 1.245 228 F HN 0.061 nan 8.300 nan 0.000 0.477 229 E N 1.981 122.349 120.200 0.280 0.000 2.250 229 E HA 0.269 4.620 4.350 0.000 0.000 0.269 229 E C -1.918 174.828 176.600 0.243 0.000 1.018 229 E CA -2.132 54.379 56.400 0.185 0.000 0.873 229 E CB 1.330 31.105 29.700 0.126 0.000 1.134 229 E HN 0.330 nan 8.360 nan 0.000 0.403 230 P HA -0.172 nan 4.420 nan 0.000 0.216 230 P C 0.637 178.007 177.300 0.117 0.000 1.150 230 P CA 1.377 64.574 63.100 0.162 0.000 0.843 230 P CB 0.445 32.218 31.700 0.122 0.000 0.787 231 E N 0.176 120.433 120.200 0.095 0.000 2.110 231 E HA -0.176 4.174 4.350 0.000 0.000 0.193 231 E C 2.082 178.722 176.600 0.067 0.000 0.988 231 E CA 1.212 57.654 56.400 0.071 0.000 0.804 231 E CB -0.591 29.131 29.700 0.036 0.000 0.745 231 E HN 0.474 nan 8.360 nan 0.000 0.458 232 E N -0.049 120.195 120.200 0.074 0.000 2.046 232 E HA -0.128 4.222 4.350 0.000 0.000 0.190 232 E C 2.038 178.613 176.600 -0.043 0.000 0.982 232 E CA 0.571 56.991 56.400 0.034 0.000 0.800 232 E CB -0.130 29.622 29.700 0.087 0.000 0.756 232 E HN 0.103 nan 8.360 nan 0.000 0.449 233 L N 1.660 122.863 121.223 -0.034 0.000 2.013 233 L HA -0.286 4.054 4.340 0.000 0.000 0.212 233 L C 2.488 179.301 176.870 -0.095 0.000 1.073 233 L CA 1.974 56.714 54.840 -0.166 0.000 0.753 233 L CB -0.458 41.544 42.059 -0.096 0.000 0.890 233 L HN 0.094 nan 8.230 nan 0.000 0.432 234 Q N -1.455 118.333 119.800 -0.019 0.000 2.096 234 Q HA -0.280 4.060 4.340 0.000 0.000 0.204 234 Q C 2.537 178.521 176.000 -0.026 0.000 0.982 234 Q CA 2.343 58.139 55.803 -0.011 0.000 0.850 234 Q CB -0.485 28.274 28.738 0.035 0.000 0.901 234 Q HN 0.763 nan 8.270 nan 0.000 0.422 235 C N 0.157 119.448 119.300 -0.016 0.000 2.436 235 C HA -0.106 4.354 4.460 0.000 0.000 0.277 235 C C 2.740 177.703 174.990 -0.044 0.000 1.241 235 C CA 1.393 60.397 59.018 -0.023 0.000 1.721 235 C CB -0.737 26.993 27.740 -0.016 0.000 2.043 235 C HN 0.530 nan 8.230 nan 0.000 0.472 236 R N 0.411 120.855 120.500 -0.093 0.000 2.073 236 R HA 0.003 4.343 4.340 0.000 0.000 0.229 236 R C 2.070 178.319 176.300 -0.085 0.000 1.120 236 R CA 1.956 57.981 56.100 -0.124 0.000 0.967 236 R CB -0.906 29.258 30.300 -0.228 0.000 0.862 236 R HN 0.474 nan 8.270 nan 0.000 0.436 237 V N -0.051 119.802 119.914 -0.101 0.000 2.307 237 V HA -0.207 3.913 4.120 0.000 0.000 0.245 237 V C 2.085 178.137 176.094 -0.070 0.000 1.045 237 V CA 2.142 64.389 62.300 -0.089 0.000 1.024 237 V CB -0.493 31.275 31.823 -0.091 0.000 0.651 237 V HN 0.340 nan 8.190 nan 0.000 0.449 238 S N -0.733 114.932 115.700 -0.058 0.000 2.370 238 S HA -0.300 4.170 4.470 0.000 0.000 0.226 238 S C 1.943 176.505 174.600 -0.063 0.000 1.033 238 S CA 2.136 60.296 58.200 -0.067 0.000 1.011 238 S CB -0.498 62.662 63.200 -0.067 0.000 0.852 238 S HN 0.854 nan 8.310 nan 0.000 0.457 239 H N 2.156 121.168 119.070 -0.097 0.000 2.353 239 H HA 0.054 4.610 4.556 0.000 0.000 0.300 239 H C 2.008 177.287 175.328 -0.082 0.000 1.090 239 H CA 1.786 57.782 56.048 -0.087 0.000 1.327 239 H CB -0.256 29.454 29.762 -0.087 0.000 1.383 239 H HN 0.249 nan 8.280 nan 0.000 0.508 240 N N 0.148 118.765 118.700 -0.139 0.000 2.188 240 N HA -0.109 4.631 4.740 0.000 0.000 0.184 240 N C 1.986 177.391 175.510 -0.175 0.000 1.018 240 N CA 1.196 54.147 53.050 -0.165 0.000 0.858 240 N CB 0.029 38.479 38.487 -0.062 0.000 0.989 240 N HN 0.397 nan 8.380 nan 0.000 0.426 241 L N 1.150 122.285 121.223 -0.147 0.000 2.093 241 L HA -0.108 4.232 4.340 0.000 0.000 0.208 241 L C 2.479 179.254 176.870 -0.159 0.000 1.085 241 L CA 0.991 55.751 54.840 -0.133 0.000 0.755 241 L CB -0.343 41.646 42.059 -0.116 0.000 0.904 241 L HN 0.201 nan 8.230 nan 0.000 0.435 242 E N 0.498 120.580 120.200 -0.196 0.000 2.106 242 E HA -0.224 4.126 4.350 0.000 0.000 0.192 242 E C 2.224 178.701 176.600 -0.206 0.000 0.984 242 E CA 1.085 57.366 56.400 -0.197 0.000 0.806 242 E CB 0.044 29.629 29.700 -0.192 0.000 0.750 242 E HN 0.440 nan 8.360 nan 0.000 0.458 243 A N 0.955 123.603 122.820 -0.288 0.000 1.933 243 A HA -0.156 4.164 4.320 0.000 0.000 0.218 243 A C 2.162 179.665 177.584 -0.135 0.000 1.175 243 A CA 1.093 52.993 52.037 -0.229 0.000 0.628 243 A CB -0.604 18.230 19.000 -0.278 0.000 0.814 243 A HN 0.320 nan 8.150 nan 0.000 0.444 244 L N -0.938 120.210 121.223 -0.125 0.000 2.093 244 L HA -0.173 4.167 4.340 0.000 0.000 0.208 244 L C 2.417 179.241 176.870 -0.076 0.000 1.085 244 L CA 1.470 56.258 54.840 -0.087 0.000 0.755 244 L CB -0.438 41.571 42.059 -0.084 0.000 0.904 244 L HN 0.449 nan 8.230 nan 0.000 0.435 245 E N -1.024 119.123 120.200 -0.088 0.000 2.347 245 E HA -0.081 4.269 4.350 0.000 0.000 0.196 245 E C 0.736 177.301 176.600 -0.058 0.000 1.008 245 E CA 0.358 56.714 56.400 -0.073 0.000 0.852 245 E CB 0.270 29.917 29.700 -0.088 0.000 0.783 245 E HN 0.392 nan 8.360 nan 0.000 0.505 246 Q N 0.000 119.762 119.800 -0.064 0.000 2.315 246 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 246 Q CA 0.000 55.775 55.803 -0.046 0.000 1.022 246 Q CB 0.000 28.707 28.738 -0.052 0.000 1.108 246 Q HN 0.000 nan 8.270 nan 0.000 0.481