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 2zck_1_P DATA FIRST_RESID 16 DATA SEQUENCE IVGGWEcEKH SQPWQVLVAS RGRAXVcGGV LVHPQWVLTA AHcIRNKSVI DATA SEQUENCE LLGRHSLFXH PEDTGQVFQV SHSFPHPLYP GDDSSHDLML LRLSEPAELT DATA SEQUENCE DAVKVMDLPT XXQEPALGTT cYASGWGSIE PEEFLTPKKL QcVDLHVISN DATA SEQUENCE DVcAQVHPQK VTKFMLcAGR GGKSTcSGDS GGPLVcNGXX XXVLQGITSW DATA SEQUENCE GSEPcALPER PSLYTKVVHY RKWIKDTIVA NP 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.051 176.117 -0.110 0.000 1.063 16 I CA 0.000 61.223 61.300 -0.128 0.000 1.566 16 I CB 0.000 37.881 38.000 -0.199 0.000 1.214 17 V N 5.681 125.548 119.914 -0.077 0.000 2.509 17 V HA 0.813 4.933 4.120 0.001 0.000 0.284 17 V C 1.218 177.292 176.094 -0.034 0.000 1.047 17 V CA 1.385 63.653 62.300 -0.052 0.000 0.952 17 V CB 1.411 33.213 31.823 -0.036 0.000 0.988 17 V HN 1.246 nan 8.190 nan 0.000 0.469 18 G N 3.760 112.554 108.800 -0.011 0.000 2.143 18 G HA2 -0.143 3.818 3.960 0.001 0.000 0.249 18 G HA3 -0.143 3.818 3.960 0.001 0.000 0.249 18 G C 0.529 175.463 174.900 0.057 0.000 0.981 18 G CA 0.424 45.538 45.100 0.024 0.000 0.665 18 G HN 1.627 nan 8.290 nan 0.000 0.528 19 G N -0.762 108.039 108.800 0.001 0.000 2.641 19 G HA2 0.750 4.710 3.960 0.001 0.000 0.239 19 G HA3 0.750 4.710 3.960 0.001 0.000 0.239 19 G C -0.030 174.960 174.900 0.150 0.000 1.402 19 G CA -0.337 44.730 45.100 -0.055 0.000 1.046 19 G HN 1.285 nan 8.290 nan 0.000 0.565 20 W N -2.136 119.160 121.300 -0.006 0.000 3.032 20 W HA 0.712 5.372 4.660 0.001 0.000 0.341 20 W C -0.488 176.026 176.519 -0.009 0.000 1.202 20 W CA -1.255 56.090 57.345 0.001 0.000 1.132 20 W CB 1.100 30.569 29.460 0.014 0.000 1.465 20 W HN 0.555 nan 8.180 nan 0.000 0.576 21 E N 1.508 121.824 120.200 0.194 0.000 2.257 21 E HA 0.264 4.614 4.350 0.001 0.000 0.278 21 E C -0.468 176.262 176.600 0.218 0.000 1.049 21 E CA -0.425 56.039 56.400 0.108 0.000 0.876 21 E CB 0.470 30.269 29.700 0.164 0.000 1.035 21 E HN 0.550 nan 8.360 nan 0.000 0.419 22 c N 4.539 123.180 118.600 0.067 0.000 2.676 22 c HA 0.067 4.638 4.570 0.001 0.000 0.416 22 c C 0.577 174.766 174.090 0.164 0.000 1.299 22 c CA -0.514 55.889 56.329 0.124 0.000 2.048 22 c CB -0.435 42.053 42.510 -0.037 0.000 2.713 22 c HN 0.728 nan 8.230 nan 0.000 0.624 23 E N 1.276 121.535 120.200 0.099 0.000 2.465 23 E HA -0.001 4.349 4.350 0.001 0.000 0.260 23 E C 0.006 176.495 176.600 -0.186 0.000 0.980 23 E CA 0.333 56.717 56.400 -0.028 0.000 0.927 23 E CB 0.412 30.104 29.700 -0.014 0.000 0.934 23 E HN 0.485 nan 8.360 nan 0.000 0.459 24 K N 2.562 122.709 120.400 -0.423 0.000 2.504 24 K HA -0.129 4.191 4.320 0.001 0.000 0.278 24 K C -0.351 175.969 176.600 -0.466 0.000 1.025 24 K CA 0.655 56.469 56.287 -0.787 0.000 1.093 24 K CB -0.146 31.901 32.500 -0.754 0.000 0.873 24 K HN 0.660 nan 8.250 nan 0.000 0.483 25 H N -0.161 118.825 119.070 -0.140 0.000 2.713 25 H HA -0.157 4.400 4.556 0.001 0.000 0.311 25 H C 0.539 175.768 175.328 -0.165 0.000 1.175 25 H CA 0.557 56.531 56.048 -0.123 0.000 1.143 25 H CB -1.618 28.088 29.762 -0.092 0.000 1.434 25 H HN 0.705 nan 8.280 nan 0.000 0.418 26 S N -0.781 114.847 115.700 -0.120 0.000 2.556 26 S HA 0.064 4.534 4.470 0.001 0.000 0.216 26 S C 0.851 175.257 174.600 -0.322 0.000 0.970 26 S CA -0.212 57.900 58.200 -0.148 0.000 0.912 26 S CB 0.640 63.797 63.200 -0.071 0.000 0.790 26 S HN 0.356 nan 8.310 nan 0.000 0.504 27 Q N 1.307 120.834 119.800 -0.455 0.000 3.048 27 Q HA 0.287 4.628 4.340 0.001 0.000 0.337 27 Q C -2.419 172.990 176.000 -0.985 0.000 0.845 27 Q CA -1.406 53.872 55.803 -0.874 0.000 0.942 27 Q CB 1.339 29.801 28.738 -0.461 0.000 1.454 27 Q HN 0.331 nan 8.270 nan 0.000 0.392 28 P HA -0.093 nan 4.420 nan 0.000 0.239 28 P C 0.508 177.644 177.300 -0.273 0.000 1.184 28 P CA 0.715 63.548 63.100 -0.445 0.000 0.760 28 P CB -0.127 31.415 31.700 -0.264 0.000 0.884 29 W N -0.893 120.445 121.300 0.063 0.000 2.996 29 W HA 0.372 5.032 4.660 0.000 0.000 0.270 29 W C 0.701 177.269 176.519 0.081 0.000 1.280 29 W CA -0.424 56.961 57.345 0.066 0.000 1.549 29 W CB -1.400 28.092 29.460 0.053 0.000 1.079 29 W HN -0.184 nan 8.180 nan 0.000 0.629 30 Q N 3.019 122.814 119.800 -0.009 0.000 2.289 30 Q HA 0.311 4.652 4.340 0.001 0.000 0.273 30 Q C -0.158 175.956 176.000 0.191 0.000 1.029 30 Q CA 0.020 55.883 55.803 0.100 0.000 0.896 30 Q CB 0.934 29.613 28.738 -0.099 0.000 1.182 30 Q HN 0.257 nan 8.270 nan 0.000 0.385 31 V N 2.000 122.072 119.914 0.263 0.000 3.126 31 V HA 0.668 4.789 4.120 0.001 0.000 0.314 31 V C -1.289 175.025 176.094 0.367 0.000 1.138 31 V CA -1.228 61.243 62.300 0.285 0.000 1.034 31 V CB 2.149 34.091 31.823 0.198 0.000 1.075 31 V HN 0.752 nan 8.190 nan 0.000 0.442 32 L N 2.441 123.792 121.223 0.213 0.000 2.343 32 L HA 0.608 4.949 4.340 0.001 0.000 0.278 32 L C -0.849 176.046 176.870 0.040 0.000 0.996 32 L CA -0.457 54.443 54.840 0.101 0.000 0.831 32 L CB 1.674 43.562 42.059 -0.284 0.000 1.232 32 L HN 0.723 nan 8.230 nan 0.000 0.413 33 V N 4.819 124.774 119.914 0.069 0.000 2.461 33 V HA 0.596 4.716 4.120 0.001 0.000 0.275 33 V C 0.593 176.694 176.094 0.012 0.000 1.047 33 V CA -0.327 61.998 62.300 0.042 0.000 0.955 33 V CB 1.137 32.991 31.823 0.052 0.000 0.988 33 V HN 0.894 nan 8.190 nan 0.000 0.471 34 A N 4.145 126.960 122.820 -0.008 0.000 2.401 34 A HA 0.884 5.205 4.320 0.001 0.000 0.310 34 A C -0.389 177.188 177.584 -0.012 0.000 1.075 34 A CA -0.547 51.477 52.037 -0.021 0.000 0.746 34 A CB 2.084 21.054 19.000 -0.051 0.000 1.277 34 A HN 0.762 nan 8.150 nan 0.000 0.425 35 S N 0.708 116.402 115.700 -0.011 0.000 2.548 35 S HA 0.565 5.035 4.470 0.001 0.000 0.276 35 S C 0.054 174.647 174.600 -0.013 0.000 1.129 35 S CA -0.572 57.622 58.200 -0.010 0.000 0.931 35 S CB 0.576 63.774 63.200 -0.003 0.000 1.068 35 S HN 0.885 nan 8.310 nan 0.000 0.480 36 R N 2.619 123.110 120.500 -0.015 0.000 3.627 36 R HA -0.241 4.100 4.340 0.001 0.000 0.281 36 R C 1.216 177.506 176.300 -0.017 0.000 1.140 36 R CA 0.942 57.033 56.100 -0.016 0.000 0.761 36 R CB -2.334 27.958 30.300 -0.014 0.000 1.181 36 R HN 1.652 nan 8.270 nan 0.000 0.472 37 G N -0.424 108.364 108.800 -0.021 0.000 2.377 37 G HA2 -0.428 3.532 3.960 0.001 0.000 0.250 37 G HA3 -0.428 3.532 3.960 0.001 0.000 0.250 37 G C 0.440 175.328 174.900 -0.021 0.000 1.039 37 G CA 0.752 45.839 45.100 -0.023 0.000 0.625 37 G HN 0.354 nan 8.290 nan 0.000 0.526 38 R N 1.376 121.866 120.500 -0.017 0.000 2.734 38 R HA 0.650 4.991 4.340 0.001 0.000 0.266 38 R C 0.790 177.081 176.300 -0.015 0.000 1.044 38 R CA 1.088 57.179 56.100 -0.015 0.000 1.128 38 R CB 0.486 30.774 30.300 -0.020 0.000 1.010 38 R HN 0.938 nan 8.270 nan 0.000 0.461 42 c N -0.034 118.625 118.600 0.097 0.000 3.302 42 c HA 0.683 5.254 4.570 0.001 0.000 0.347 42 c C 0.737 174.914 174.090 0.144 0.000 1.218 42 c CA -0.344 56.046 56.329 0.102 0.000 1.234 42 c CB 0.919 43.448 42.510 0.032 0.000 1.551 42 c HN 0.892 nan 8.230 nan 0.000 0.501 43 G N 0.394 109.294 108.800 0.167 0.000 2.489 43 G HA2 0.709 4.670 3.960 0.001 0.000 0.271 43 G HA3 0.709 4.670 3.960 0.001 0.000 0.271 43 G C 0.054 175.051 174.900 0.162 0.000 1.427 43 G CA 0.353 45.579 45.100 0.210 0.000 1.057 43 G HN 1.683 nan 8.290 nan 0.000 0.532 44 G N -3.272 105.633 108.800 0.176 0.000 2.355 44 G HA2 0.509 4.469 3.960 0.001 0.000 0.296 44 G HA3 0.509 4.469 3.960 0.001 0.000 0.296 44 G C -1.991 173.027 174.900 0.197 0.000 1.507 44 G CA -0.365 44.833 45.100 0.162 0.000 0.823 44 G HN 1.049 nan 8.290 nan 0.000 0.569 45 V N 0.955 120.985 119.914 0.194 0.000 2.444 45 V HA 0.524 4.644 4.120 0.001 0.000 0.294 45 V C -0.220 176.007 176.094 0.222 0.000 1.022 45 V CA -0.785 61.655 62.300 0.233 0.000 0.850 45 V CB 1.475 33.398 31.823 0.166 0.000 0.992 45 V HN 0.822 nan 8.190 nan 0.000 0.426 46 L N 6.684 128.064 121.223 0.262 0.000 2.369 46 L HA 0.335 4.676 4.340 0.001 0.000 0.279 46 L C 0.875 177.868 176.870 0.205 0.000 1.108 46 L CA 0.601 55.574 54.840 0.223 0.000 0.852 46 L CB 1.361 43.545 42.059 0.208 0.000 1.169 46 L HN 0.636 nan 8.230 nan 0.000 0.452 47 V N 1.938 121.970 119.914 0.196 0.000 3.605 47 V HA 0.397 4.517 4.120 0.001 0.000 0.284 47 V C 0.255 176.476 176.094 0.212 0.000 1.386 47 V CA 0.114 62.508 62.300 0.157 0.000 1.053 47 V CB -0.705 31.187 31.823 0.116 0.000 0.857 47 V HN 0.896 nan 8.190 nan 0.000 0.436 48 H N -0.508 118.640 119.070 0.128 0.000 3.094 48 H HA 0.314 4.870 4.556 0.001 0.000 0.335 48 H C -3.017 172.389 175.328 0.130 0.000 1.254 48 H CA -0.635 55.488 56.048 0.124 0.000 1.240 48 H CB 2.332 32.183 29.762 0.150 0.000 1.936 48 H HN -0.172 nan 8.280 nan 0.000 0.536 49 P HA -0.130 nan 4.420 nan 0.000 0.218 49 P C 0.772 178.037 177.300 -0.057 0.000 1.146 49 P CA 1.447 64.454 63.100 -0.155 0.000 0.813 49 P CB 0.245 31.788 31.700 -0.261 0.000 0.778 50 Q N -2.714 117.197 119.800 0.184 0.000 2.172 50 Q HA 0.119 4.459 4.340 0.001 0.000 0.217 50 Q C -1.006 174.856 176.000 -0.230 0.000 0.832 50 Q CA -0.212 55.568 55.803 -0.039 0.000 1.010 50 Q CB 0.335 29.036 28.738 -0.062 0.000 1.133 50 Q HN 0.143 nan 8.270 nan 0.000 0.489 51 W N -0.446 120.920 121.300 0.109 0.000 3.129 51 W HA 0.515 5.176 4.660 0.000 0.000 0.333 51 W C -1.061 175.502 176.519 0.074 0.000 1.141 51 W CA -0.610 56.771 57.345 0.060 0.000 1.224 51 W CB 1.409 30.864 29.460 -0.008 0.000 1.393 51 W HN -0.335 nan 8.180 nan 0.000 0.499 52 V N 4.404 124.498 119.914 0.299 0.000 2.628 52 V HA 0.464 4.584 4.120 0.001 0.000 0.306 52 V C -0.425 175.810 176.094 0.234 0.000 1.045 52 V CA -1.156 61.281 62.300 0.228 0.000 0.905 52 V CB 1.935 33.858 31.823 0.167 0.000 0.997 52 V HN 0.464 nan 8.190 nan 0.000 0.436 53 L N 4.678 126.018 121.223 0.196 0.000 2.309 53 L HA 0.782 5.123 4.340 0.001 0.000 0.282 53 L C 0.009 176.962 176.870 0.139 0.000 1.036 53 L CA 0.095 55.041 54.840 0.177 0.000 0.806 53 L CB 1.896 44.046 42.059 0.152 0.000 1.220 53 L HN 0.984 nan 8.230 nan 0.000 0.429 54 T N 0.500 115.122 114.554 0.114 0.000 2.754 54 T HA 0.628 4.978 4.350 0.001 0.000 0.296 54 T C -0.440 174.244 174.700 -0.028 0.000 1.205 54 T CA -0.755 61.372 62.100 0.046 0.000 1.009 54 T CB 1.423 70.310 68.868 0.031 0.000 1.368 54 T HN 0.626 nan 8.240 nan 0.000 0.509 55 A N 0.201 122.945 122.820 -0.125 0.000 2.425 55 A HA 0.692 5.012 4.320 0.001 0.000 0.249 55 A C 1.747 179.146 177.584 -0.308 0.000 1.084 55 A CA -0.048 51.837 52.037 -0.254 0.000 0.781 55 A CB -0.365 18.391 19.000 -0.407 0.000 1.019 55 A HN 1.470 nan 8.150 nan 0.000 0.490 56 A N 1.456 124.049 122.820 -0.377 0.000 1.892 56 A HA -0.219 4.102 4.320 0.001 0.000 0.218 56 A C 1.724 179.148 177.584 -0.267 0.000 1.188 56 A CA 1.915 53.717 52.037 -0.392 0.000 0.631 56 A CB -1.114 17.359 19.000 -0.878 0.000 0.822 56 A HN 1.139 nan 8.150 nan 0.000 0.447 57 H N -1.804 117.108 119.070 -0.263 0.000 2.562 57 H HA 0.069 4.625 4.556 0.001 0.000 0.274 57 H C 0.958 176.290 175.328 0.007 0.000 1.038 57 H CA 0.901 56.926 56.048 -0.039 0.000 1.161 57 H CB -0.772 29.012 29.762 0.037 0.000 1.318 57 H HN 0.430 nan 8.280 nan 0.000 0.617 58 c N 0.989 119.446 118.600 -0.237 0.000 2.791 58 c HA 0.309 4.880 4.570 0.001 0.000 0.270 58 c C 1.420 175.498 174.090 -0.020 0.000 1.257 58 c CA -0.752 55.510 56.329 -0.111 0.000 1.699 58 c CB -1.081 41.347 42.510 -0.137 0.000 1.904 58 c HN 0.566 nan 8.230 nan 0.000 0.603 59 I N 2.732 123.303 120.570 0.001 0.000 2.710 59 I HA 0.122 4.293 4.170 0.001 0.000 0.286 59 I C 0.093 176.228 176.117 0.030 0.000 1.181 59 I CA 1.063 62.379 61.300 0.026 0.000 1.430 59 I CB 0.144 38.171 38.000 0.044 0.000 1.367 59 I HN 0.270 nan 8.210 nan 0.000 0.577 60 R N 5.102 125.614 120.500 0.020 0.000 2.869 60 R HA 0.328 4.668 4.340 0.001 0.000 0.263 60 R C 0.469 176.771 176.300 0.004 0.000 1.066 60 R CA -0.849 55.259 56.100 0.014 0.000 0.960 60 R CB 0.492 30.797 30.300 0.010 0.000 1.221 60 R HN 0.576 nan 8.270 nan 0.000 0.474 61 N N 0.889 119.589 118.700 -0.000 0.000 2.142 61 N HA -0.058 4.683 4.740 0.001 0.000 0.186 61 N C -0.314 175.184 175.510 -0.019 0.000 1.023 61 N CA 1.413 54.458 53.050 -0.009 0.000 0.852 61 N CB 0.349 38.831 38.487 -0.009 0.000 0.998 61 N HN 0.212 nan 8.380 nan 0.000 0.424 62 K N -0.068 120.322 120.400 -0.017 0.000 2.498 62 K HA 0.467 4.788 4.320 0.001 0.000 0.254 62 K C -1.104 175.486 176.600 -0.017 0.000 0.933 62 K CA -0.419 55.854 56.287 -0.024 0.000 0.806 62 K CB 2.550 35.034 32.500 -0.027 0.000 1.301 62 K HN -0.134 nan 8.250 nan 0.000 0.432 63 S N 0.241 115.930 115.700 -0.017 0.000 2.625 63 S HA 0.634 5.105 4.470 0.001 0.000 0.271 63 S C -1.184 173.413 174.600 -0.006 0.000 1.161 63 S CA -0.908 57.287 58.200 -0.008 0.000 0.820 63 S CB 2.066 65.268 63.200 0.004 0.000 1.137 63 S HN 0.471 nan 8.310 nan 0.000 0.470 64 V N -1.324 118.590 119.914 0.000 0.000 3.130 64 V HA 0.768 4.889 4.120 0.001 0.000 0.310 64 V C -1.761 174.347 176.094 0.023 0.000 1.158 64 V CA -0.894 61.410 62.300 0.008 0.000 1.029 64 V CB 1.792 33.606 31.823 -0.015 0.000 1.057 64 V HN 0.770 nan 8.190 nan 0.000 0.436 65 I N 3.494 124.094 120.570 0.050 0.000 2.447 65 I HA 0.455 4.626 4.170 0.001 0.000 0.287 65 I C -0.940 175.216 176.117 0.066 0.000 1.023 65 I CA -0.622 60.724 61.300 0.076 0.000 1.083 65 I CB 1.639 39.713 38.000 0.123 0.000 1.245 65 I HN 0.465 nan 8.210 nan 0.000 0.434 66 L N 6.445 127.680 121.223 0.020 0.000 2.275 66 L HA 0.368 4.709 4.340 0.001 0.000 0.288 66 L C 1.031 177.932 176.870 0.053 0.000 1.046 66 L CA -0.035 54.796 54.840 -0.014 0.000 0.805 66 L CB 1.349 43.331 42.059 -0.129 0.000 1.193 66 L HN 0.621 nan 8.230 nan 0.000 0.426 67 L N 1.777 123.047 121.223 0.079 0.000 2.194 67 L HA 0.419 4.760 4.340 0.001 0.000 0.197 67 L C 1.187 178.126 176.870 0.115 0.000 1.106 67 L CA 0.793 55.705 54.840 0.120 0.000 0.785 67 L CB -0.437 41.716 42.059 0.156 0.000 0.960 67 L HN 0.625 nan 8.230 nan 0.000 0.465 68 G N 1.776 110.624 108.800 0.080 0.000 4.084 68 G HA2 0.295 4.256 3.960 0.001 0.000 0.293 68 G HA3 0.295 4.256 3.960 0.001 0.000 0.293 68 G C -0.143 174.863 174.900 0.176 0.000 1.303 68 G CA -0.520 44.623 45.100 0.071 0.000 1.289 68 G HN 0.020 nan 8.290 nan 0.000 0.609 69 R N -0.212 120.423 120.500 0.225 0.000 2.500 69 R HA 0.409 4.750 4.340 0.001 0.000 0.277 69 R C 0.169 176.713 176.300 0.406 0.000 1.026 69 R CA -0.682 55.559 56.100 0.235 0.000 1.058 69 R CB 1.236 31.557 30.300 0.035 0.000 1.078 69 R HN 0.420 nan 8.270 nan 0.000 0.509 70 H N -0.412 118.765 119.070 0.178 0.000 2.179 70 H HA 0.141 4.698 4.556 0.001 0.000 0.246 70 H C -0.320 175.122 175.328 0.190 0.000 0.904 70 H CA 0.259 56.388 56.048 0.135 0.000 1.113 70 H CB 1.031 30.726 29.762 -0.111 0.000 1.396 70 H HN 0.531 nan 8.280 nan 0.000 0.484 71 S N 1.067 116.731 115.700 -0.061 0.000 2.489 71 S HA 0.300 4.771 4.470 0.001 0.000 0.291 71 S C 0.699 175.022 174.600 -0.462 0.000 1.151 71 S CA -0.770 57.273 58.200 -0.262 0.000 1.082 71 S CB 1.769 64.763 63.200 -0.342 0.000 1.019 71 S HN 0.350 nan 8.310 nan 0.000 0.492 72 L N 1.568 122.348 121.223 -0.738 0.000 2.591 72 L HA 0.309 4.649 4.340 0.001 0.000 0.228 72 L C -0.463 175.930 176.870 -0.796 0.000 1.133 72 L CA 0.124 54.410 54.840 -0.924 0.000 0.880 72 L CB -0.297 40.992 42.059 -1.284 0.000 1.033 72 L HN 0.549 nan 8.230 nan 0.000 0.450 76 P HA 0.305 nan 4.420 nan 0.000 0.276 76 P C -0.820 176.533 177.300 0.088 0.000 1.261 76 P CA -0.384 62.732 63.100 0.026 0.000 0.800 76 P CB 1.684 33.397 31.700 0.022 0.000 1.066 77 E N -0.475 119.758 120.200 0.055 0.000 2.343 77 E HA 0.182 4.533 4.350 0.001 0.000 0.270 77 E C -0.113 176.515 176.600 0.047 0.000 0.895 77 E CA -0.597 55.857 56.400 0.089 0.000 0.767 77 E CB 1.083 30.860 29.700 0.129 0.000 1.248 77 E HN 0.259 nan 8.360 nan 0.000 0.440 78 D N 0.262 120.689 120.400 0.045 0.000 2.219 78 D HA -0.132 4.509 4.640 0.001 0.000 0.205 78 D C 1.775 178.065 176.300 -0.018 0.000 0.970 78 D CA 1.524 55.531 54.000 0.012 0.000 0.851 78 D CB -0.231 40.577 40.800 0.013 0.000 0.943 78 D HN 0.548 nan 8.370 nan 0.000 0.488 79 T N -2.089 112.442 114.554 -0.038 0.000 3.023 79 T HA 0.081 4.431 4.350 0.001 0.000 0.266 79 T C 1.413 176.077 174.700 -0.060 0.000 1.093 79 T CA 0.276 62.312 62.100 -0.108 0.000 1.129 79 T CB -0.469 68.206 68.868 -0.322 0.000 0.899 79 T HN 0.074 nan 8.240 nan 0.000 0.491 80 G N 1.440 110.228 108.800 -0.021 0.000 2.272 80 G HA2 0.408 4.369 3.960 0.001 0.000 0.247 80 G HA3 0.408 4.369 3.960 0.001 0.000 0.247 80 G C -0.527 174.351 174.900 -0.036 0.000 1.272 80 G CA -0.454 44.636 45.100 -0.017 0.000 0.921 80 G HN 0.595 nan 8.290 nan 0.000 0.495 81 Q N -0.292 119.494 119.800 -0.022 0.000 2.378 81 Q HA 0.728 5.069 4.340 0.001 0.000 0.276 81 Q C -1.110 174.821 176.000 -0.114 0.000 1.083 81 Q CA -1.034 54.730 55.803 -0.065 0.000 0.856 81 Q CB 3.173 31.971 28.738 0.100 0.000 1.383 81 Q HN 0.456 nan 8.270 nan 0.000 0.458 82 V N 1.557 121.260 119.914 -0.352 0.000 2.737 82 V HA 0.579 4.699 4.120 0.001 0.000 0.298 82 V C -2.154 173.575 176.094 -0.608 0.000 1.163 82 V CA -0.364 61.763 62.300 -0.289 0.000 0.925 82 V CB 1.142 32.837 31.823 -0.214 0.000 1.037 82 V HN 0.682 nan 8.190 nan 0.000 0.433 83 F N 3.600 123.532 119.950 -0.029 0.000 2.613 83 F HA 0.653 5.181 4.527 0.001 0.000 0.314 83 F C 0.224 175.999 175.800 -0.042 0.000 1.075 83 F CA -0.646 57.333 58.000 -0.035 0.000 0.945 83 F CB 2.278 41.257 39.000 -0.035 0.000 1.310 83 F HN 0.400 nan 8.300 nan 0.000 0.467 84 Q N 0.685 120.569 119.800 0.140 0.000 2.205 84 Q HA 0.578 4.919 4.340 0.001 0.000 0.249 84 Q C -1.103 174.909 176.000 0.020 0.000 0.948 84 Q CA -1.159 54.672 55.803 0.046 0.000 0.895 84 Q CB 2.477 31.217 28.738 0.004 0.000 1.249 84 Q HN 0.365 nan 8.270 nan 0.000 0.458 85 V N 2.352 122.257 119.914 -0.015 0.000 2.389 85 V HA -0.031 4.090 4.120 0.001 0.000 0.264 85 V C 1.221 177.243 176.094 -0.119 0.000 1.049 85 V CA 0.363 62.634 62.300 -0.048 0.000 0.932 85 V CB 0.597 32.407 31.823 -0.022 0.000 1.011 85 V HN 0.971 nan 8.190 nan 0.000 0.475 86 S N 3.607 119.199 115.700 -0.181 0.000 2.387 86 S HA -0.015 4.456 4.470 0.001 0.000 0.226 86 S C 0.484 174.656 174.600 -0.713 0.000 1.026 86 S CA 0.549 58.509 58.200 -0.400 0.000 0.972 86 S CB -0.149 62.843 63.200 -0.347 0.000 0.814 86 S HN 0.831 nan 8.310 nan 0.000 0.477 87 H N -0.457 118.571 119.070 -0.069 0.000 2.974 87 H HA 0.655 5.212 4.556 0.001 0.000 0.366 87 H C -1.363 173.918 175.328 -0.078 0.000 1.155 87 H CA -0.583 55.396 56.048 -0.115 0.000 1.186 87 H CB 1.944 31.675 29.762 -0.051 0.000 1.799 87 H HN 0.040 nan 8.280 nan 0.000 0.541 88 S N 1.819 117.455 115.700 -0.106 0.000 2.473 88 S HA 0.453 4.923 4.470 0.001 0.000 0.307 88 S C -1.180 173.303 174.600 -0.195 0.000 1.094 88 S CA -0.710 57.490 58.200 0.000 0.000 1.070 88 S CB 0.388 63.594 63.200 0.011 0.000 1.019 88 S HN 0.412 nan 8.310 nan 0.000 0.480 89 F N 3.831 123.918 119.950 0.228 0.000 2.550 89 F HA 0.327 4.855 4.527 0.001 0.000 0.348 89 F C -2.275 173.730 175.800 0.342 0.000 1.219 89 F CA -2.142 56.013 58.000 0.258 0.000 1.203 89 F CB 0.927 40.068 39.000 0.234 0.000 1.436 89 F HN 0.268 nan 8.300 nan 0.000 0.541 90 P HA -0.053 nan 4.420 nan 0.000 0.268 90 P C -0.255 177.219 177.300 0.290 0.000 1.205 90 P CA 0.121 63.383 63.100 0.271 0.000 0.771 90 P CB 0.668 32.468 31.700 0.167 0.000 0.858 91 H N 5.315 124.391 119.070 0.011 0.000 2.964 91 H HA 0.018 4.575 4.556 0.001 0.000 0.328 91 H C -1.031 174.245 175.328 -0.087 0.000 1.030 91 H CA -0.490 55.377 56.048 -0.301 0.000 1.445 91 H CB 0.438 29.790 29.762 -0.683 0.000 1.449 91 H HN 0.297 nan 8.280 nan 0.000 0.581 92 P HA -0.158 nan 4.420 nan 0.000 0.219 92 P C 1.170 178.431 177.300 -0.064 0.000 1.150 92 P CA 0.642 63.661 63.100 -0.135 0.000 0.814 92 P CB 0.377 31.979 31.700 -0.163 0.000 0.787 93 L N -2.209 118.974 121.223 -0.066 0.000 2.551 93 L HA 0.048 4.389 4.340 0.001 0.000 0.228 93 L C 1.165 178.104 176.870 0.116 0.000 1.153 93 L CA 0.085 54.888 54.840 -0.061 0.000 0.851 93 L CB -1.916 39.848 42.059 -0.491 0.000 0.959 93 L HN -0.009 nan 8.230 nan 0.000 0.451 94 Y N 1.310 121.664 120.300 0.090 0.000 2.309 94 Y HA 0.352 4.903 4.550 0.001 0.000 0.327 94 Y C -1.673 174.255 175.900 0.047 0.000 1.172 94 Y CA -2.929 55.221 58.100 0.084 0.000 1.280 94 Y CB 0.322 38.825 38.460 0.071 0.000 1.234 94 Y HN -0.022 nan 8.280 nan 0.000 0.512 95 P HA 0.112 nan 4.420 nan 0.000 0.263 95 P C 0.463 177.731 177.300 -0.052 0.000 1.175 95 P CA 1.965 65.037 63.100 -0.046 0.000 0.761 95 P CB 0.406 32.096 31.700 -0.017 0.000 0.794 96 G N 2.019 110.789 108.800 -0.050 0.000 2.284 96 G HA2 -0.212 3.748 3.960 0.001 0.000 0.230 96 G HA3 -0.212 3.748 3.960 0.001 0.000 0.230 96 G C 0.022 174.877 174.900 -0.075 0.000 1.021 96 G CA -0.194 44.878 45.100 -0.046 0.000 0.619 96 G HN 0.553 nan 8.290 nan 0.000 0.510 97 D N 1.626 121.952 120.400 -0.122 0.000 2.488 97 D HA 0.418 5.058 4.640 0.001 0.000 0.238 97 D C -0.211 175.980 176.300 -0.182 0.000 1.138 97 D CA 0.490 54.392 54.000 -0.164 0.000 0.873 97 D CB 1.009 41.675 40.800 -0.224 0.000 1.183 97 D HN 0.244 nan 8.370 nan 0.000 0.458 98 D N 0.540 120.857 120.400 -0.138 0.000 2.460 98 D HA 0.132 4.772 4.640 0.001 0.000 0.232 98 D C -0.389 175.863 176.300 -0.079 0.000 1.079 98 D CA -0.530 53.425 54.000 -0.075 0.000 0.864 98 D CB 0.535 41.324 40.800 -0.018 0.000 1.048 98 D HN -0.046 nan 8.370 nan 0.000 0.523 99 S N 1.396 117.058 115.700 -0.062 0.000 2.768 99 S HA 0.095 4.565 4.470 0.001 0.000 0.246 99 S C 0.576 175.315 174.600 0.232 0.000 1.006 99 S CA -0.368 57.870 58.200 0.064 0.000 1.075 99 S CB -0.096 63.074 63.200 -0.050 0.000 0.786 99 S HN 0.326 nan 8.310 nan 0.000 0.468 100 S N 1.891 117.664 115.700 0.123 0.000 2.579 100 S HA 0.110 4.581 4.470 0.001 0.000 0.275 100 S C 0.612 175.212 174.600 -0.001 0.000 1.345 100 S CA -0.222 57.965 58.200 -0.020 0.000 1.031 100 S CB 0.099 63.192 63.200 -0.178 0.000 0.892 100 S HN 0.649 nan 8.310 nan 0.000 0.529 101 H N -0.742 118.339 119.070 0.018 0.000 3.080 101 H HA -0.152 4.405 4.556 0.001 0.000 0.254 101 H C -0.125 175.067 175.328 -0.228 0.000 1.179 101 H CA 0.839 56.743 56.048 -0.241 0.000 1.144 101 H CB -1.706 27.875 29.762 -0.303 0.000 1.261 101 H HN 0.621 nan 8.280 nan 0.000 0.333 102 D N 1.229 121.618 120.400 -0.018 0.000 2.540 102 D HA 0.313 4.953 4.640 0.001 0.000 0.237 102 D C 0.193 176.293 176.300 -0.333 0.000 1.181 102 D CA 0.317 54.114 54.000 -0.337 0.000 1.119 102 D CB -0.376 40.400 40.800 -0.040 0.000 1.119 102 D HN 0.351 nan 8.370 nan 0.000 0.498 103 L N 2.803 123.792 121.223 -0.391 0.000 2.424 103 L HA 0.577 4.917 4.340 0.001 0.000 0.258 103 L C -1.010 175.799 176.870 -0.102 0.000 0.995 103 L CA -0.906 53.754 54.840 -0.299 0.000 0.821 103 L CB 2.237 43.938 42.059 -0.597 0.000 1.383 103 L HN 0.271 nan 8.230 nan 0.000 0.410 104 M N 3.018 122.677 119.600 0.098 0.000 2.426 104 M HA 0.448 4.928 4.480 0.001 0.000 0.289 104 M C -2.257 174.256 176.300 0.355 0.000 1.168 104 M CA -0.403 55.068 55.300 0.284 0.000 0.933 104 M CB 2.454 35.141 32.600 0.145 0.000 1.750 104 M HN 0.438 nan 8.290 nan 0.000 0.494 105 L N 4.066 125.569 121.223 0.466 0.000 2.317 105 L HA 0.619 4.959 4.340 0.001 0.000 0.281 105 L C -1.442 175.736 176.870 0.513 0.000 1.024 105 L CA -0.911 54.184 54.840 0.425 0.000 0.810 105 L CB 1.828 44.040 42.059 0.254 0.000 1.240 105 L HN 0.547 nan 8.230 nan 0.000 0.427 106 L N 4.376 125.843 121.223 0.407 0.000 2.345 106 L HA 0.426 4.767 4.340 0.001 0.000 0.274 106 L C -0.044 176.853 176.870 0.044 0.000 0.999 106 L CA -0.080 54.907 54.840 0.246 0.000 0.849 106 L CB 1.349 43.498 42.059 0.150 0.000 1.220 106 L HN 0.472 nan 8.230 nan 0.000 0.422 107 R N 3.426 123.816 120.500 -0.184 0.000 2.389 107 R HA 0.530 4.871 4.340 0.001 0.000 0.295 107 R C -0.685 175.387 176.300 -0.380 0.000 1.075 107 R CA -0.453 55.166 56.100 -0.803 0.000 1.005 107 R CB 0.600 30.357 30.300 -0.905 0.000 0.987 107 R HN 0.552 nan 8.270 nan 0.000 0.452 108 L N 2.568 123.549 121.223 -0.402 0.000 2.421 108 L HA 0.182 4.522 4.340 0.001 0.000 0.263 108 L C 1.698 178.458 176.870 -0.183 0.000 1.122 108 L CA -0.516 54.191 54.840 -0.221 0.000 0.804 108 L CB 1.542 43.431 42.059 -0.283 0.000 1.150 108 L HN 0.777 nan 8.230 nan 0.000 0.457 109 S N 0.011 115.676 115.700 -0.057 0.000 2.368 109 S HA -0.120 4.350 4.470 0.001 0.000 0.226 109 S C 0.516 175.100 174.600 -0.028 0.000 1.044 109 S CA 1.397 59.592 58.200 -0.010 0.000 1.062 109 S CB -0.118 63.139 63.200 0.096 0.000 0.931 109 S HN 0.580 nan 8.310 nan 0.000 0.440 110 E N -0.055 120.111 120.200 -0.056 0.000 2.369 110 E HA 0.405 4.756 4.350 0.001 0.000 0.270 110 E C -2.938 173.421 176.600 -0.401 0.000 0.909 110 E CA -2.587 53.743 56.400 -0.117 0.000 0.775 110 E CB 1.240 30.976 29.700 0.060 0.000 1.270 110 E HN 0.022 nan 8.360 nan 0.000 0.445 111 P HA 0.098 nan 4.420 nan 0.000 0.268 111 P C -0.672 176.326 177.300 -0.503 0.000 1.204 111 P CA -0.066 62.840 63.100 -0.323 0.000 0.768 111 P CB 0.544 32.166 31.700 -0.131 0.000 0.842 112 A N 2.923 125.390 122.820 -0.589 0.000 2.351 112 A HA 0.151 4.472 4.320 0.001 0.000 0.257 112 A C 0.394 177.920 177.584 -0.096 0.000 1.087 112 A CA -0.442 51.332 52.037 -0.438 0.000 0.798 112 A CB -0.108 18.747 19.000 -0.242 0.000 1.033 112 A HN 0.614 nan 8.150 nan 0.000 0.488 113 E N 0.731 120.967 120.200 0.060 0.000 2.289 113 E HA 0.324 4.674 4.350 0.001 0.000 0.278 113 E C -1.164 175.452 176.600 0.026 0.000 1.032 113 E CA -0.601 55.825 56.400 0.043 0.000 0.854 113 E CB 0.423 30.169 29.700 0.076 0.000 1.046 113 E HN 0.433 nan 8.360 nan 0.000 0.409 114 L N 4.429 125.654 121.223 0.003 0.000 2.319 114 L HA 0.204 4.545 4.340 0.001 0.000 0.280 114 L C 0.730 177.602 176.870 0.003 0.000 1.099 114 L CA 0.473 55.315 54.840 0.004 0.000 0.828 114 L CB 0.826 42.883 42.059 -0.004 0.000 1.150 114 L HN 0.691 nan 8.230 nan 0.000 0.442 115 T N -1.968 112.585 114.554 -0.002 0.000 2.626 115 T HA 0.369 4.720 4.350 0.001 0.000 0.279 115 T C 0.525 175.210 174.700 -0.025 0.000 0.983 115 T CA -0.631 61.458 62.100 -0.018 0.000 1.059 115 T CB 0.972 69.818 68.868 -0.035 0.000 1.396 115 T HN 0.432 nan 8.240 nan 0.000 0.519 116 D N 0.057 120.432 120.400 -0.043 0.000 2.277 116 D HA 0.130 4.770 4.640 0.001 0.000 0.208 116 D C 1.838 178.094 176.300 -0.073 0.000 0.962 116 D CA 1.079 55.055 54.000 -0.041 0.000 0.865 116 D CB 0.006 40.785 40.800 -0.035 0.000 0.939 116 D HN 0.657 nan 8.370 nan 0.000 0.510 117 A N 0.224 122.961 122.820 -0.138 0.000 2.220 117 A HA 0.209 4.529 4.320 0.001 0.000 0.211 117 A C 0.758 178.277 177.584 -0.108 0.000 1.176 117 A CA 0.106 52.013 52.037 -0.218 0.000 0.834 117 A CB 0.798 19.445 19.000 -0.587 0.000 0.868 117 A HN 0.012 nan 8.150 nan 0.000 0.488 118 V N 1.394 121.274 119.914 -0.057 0.000 2.447 118 V HA 0.395 4.516 4.120 0.001 0.000 0.292 118 V C -0.621 175.488 176.094 0.025 0.000 1.021 118 V CA -0.595 61.704 62.300 -0.002 0.000 0.850 118 V CB 1.449 33.288 31.823 0.027 0.000 1.005 118 V HN 0.394 nan 8.190 nan 0.000 0.426 119 K N 3.041 123.480 120.400 0.065 0.000 2.480 119 K HA 0.729 5.049 4.320 0.001 0.000 0.258 119 K C -1.286 175.443 176.600 0.214 0.000 0.990 119 K CA -0.936 55.426 56.287 0.125 0.000 0.857 119 K CB 2.974 35.569 32.500 0.158 0.000 1.384 119 K HN 0.307 nan 8.250 nan 0.000 0.446 120 V N 1.916 121.938 119.914 0.179 0.000 2.732 120 V HA 0.238 4.358 4.120 0.001 0.000 0.297 120 V C -0.035 176.184 176.094 0.209 0.000 1.060 120 V CA -0.463 61.944 62.300 0.177 0.000 1.038 120 V CB 1.163 33.036 31.823 0.083 0.000 1.003 120 V HN 0.702 nan 8.190 nan 0.000 0.481 121 M N 3.607 123.283 119.600 0.127 0.000 2.404 121 M HA 0.498 4.978 4.480 0.001 0.000 0.338 121 M C -0.671 175.555 176.300 -0.122 0.000 1.150 121 M CA -0.154 55.063 55.300 -0.138 0.000 1.016 121 M CB 1.330 33.678 32.600 -0.420 0.000 1.672 121 M HN 0.542 nan 8.290 nan 0.000 0.448 122 D N 3.261 123.554 120.400 -0.177 0.000 2.255 122 D HA 0.340 4.981 4.640 0.001 0.000 0.249 122 D C -0.663 175.571 176.300 -0.110 0.000 1.078 122 D CA -0.092 53.844 54.000 -0.106 0.000 0.896 122 D CB 0.937 41.681 40.800 -0.094 0.000 1.194 122 D HN 0.439 nan 8.370 nan 0.000 0.429 123 L N 3.433 124.622 121.223 -0.057 0.000 2.439 123 L HA 0.357 4.697 4.340 0.001 0.000 0.261 123 L C -1.853 174.993 176.870 -0.040 0.000 1.153 123 L CA -1.522 53.296 54.840 -0.037 0.000 0.808 123 L CB -0.028 42.028 42.059 -0.005 0.000 1.126 123 L HN 0.228 nan 8.230 nan 0.000 0.460 124 P HA 0.337 nan 4.420 nan 0.000 0.287 124 P C -0.860 176.420 177.300 -0.033 0.000 1.270 124 P CA -0.477 62.599 63.100 -0.039 0.000 0.844 124 P CB 1.289 32.963 31.700 -0.043 0.000 1.068 129 E N 3.361 123.512 120.200 -0.081 0.000 2.410 129 E HA 0.526 4.877 4.350 0.001 0.000 0.255 129 E C -1.918 174.653 176.600 -0.047 0.000 1.194 129 E CA -1.414 54.941 56.400 -0.076 0.000 0.955 129 E CB 0.490 30.135 29.700 -0.091 0.000 0.988 129 E HN 0.437 nan 8.360 nan 0.000 0.461 130 P HA 0.219 nan 4.420 nan 0.000 0.281 130 P C -1.120 176.167 177.300 -0.023 0.000 1.264 130 P CA -0.573 62.510 63.100 -0.028 0.000 0.824 130 P CB 1.258 32.940 31.700 -0.030 0.000 1.092 131 A N 2.212 125.021 122.820 -0.018 0.000 2.322 131 A HA 0.374 4.694 4.320 0.001 0.000 0.269 131 A C 0.534 178.109 177.584 -0.015 0.000 1.094 131 A CA -0.693 51.334 52.037 -0.016 0.000 0.807 131 A CB -0.369 18.622 19.000 -0.015 0.000 1.047 131 A HN 0.559 nan 8.150 nan 0.000 0.487 132 L N 1.412 122.627 121.223 -0.015 0.000 2.499 132 L HA 0.318 4.659 4.340 0.001 0.000 0.273 132 L C 1.519 178.375 176.870 -0.023 0.000 1.195 132 L CA 1.344 56.175 54.840 -0.014 0.000 0.882 132 L CB 0.023 42.074 42.059 -0.013 0.000 1.133 132 L HN 1.231 nan 8.230 nan 0.000 0.483 133 G N 1.837 110.622 108.800 -0.025 0.000 2.213 133 G HA2 -0.239 3.721 3.960 0.001 0.000 0.236 133 G HA3 -0.239 3.721 3.960 0.001 0.000 0.236 133 G C 0.417 175.290 174.900 -0.045 0.000 0.991 133 G CA -0.004 45.060 45.100 -0.059 0.000 0.629 133 G HN 0.545 nan 8.290 nan 0.000 0.517 134 T N 2.403 116.951 114.554 -0.009 0.000 2.916 134 T HA 0.447 4.798 4.350 0.001 0.000 0.303 134 T C 0.588 175.315 174.700 0.045 0.000 1.025 134 T CA 1.012 63.118 62.100 0.010 0.000 1.142 134 T CB 1.036 69.905 68.868 0.003 0.000 0.947 134 T HN 0.210 nan 8.240 nan 0.000 0.544 135 T N 4.127 118.721 114.554 0.067 0.000 2.749 135 T HA 0.356 4.706 4.350 0.001 0.000 0.295 135 T C 0.197 174.858 174.700 -0.066 0.000 0.936 135 T CA -0.462 61.670 62.100 0.052 0.000 1.060 135 T CB -0.192 68.721 68.868 0.075 0.000 0.904 135 T HN 0.675 nan 8.240 nan 0.000 0.500 136 c N 3.269 121.741 118.600 -0.214 0.000 2.630 136 c HA 0.721 5.292 4.570 0.001 0.000 0.346 136 c C -0.906 172.925 174.090 -0.432 0.000 1.245 136 c CA -1.151 55.074 56.329 -0.173 0.000 1.804 136 c CB 0.670 43.091 42.510 -0.148 0.000 2.279 136 c HN 0.840 nan 8.230 nan 0.000 0.498 137 Y N 0.347 120.631 120.300 -0.028 0.000 2.406 137 Y HA 0.616 5.167 4.550 0.002 0.000 0.340 137 Y C 0.230 176.099 175.900 -0.051 0.000 0.975 137 Y CA -0.393 57.706 58.100 -0.001 0.000 1.056 137 Y CB 1.432 39.946 38.460 0.091 0.000 1.210 137 Y HN 0.844 nan 8.280 nan 0.000 0.448 138 A N 2.028 124.856 122.820 0.013 0.000 2.365 138 A HA 0.864 5.184 4.320 0.001 0.000 0.318 138 A C -0.715 176.821 177.584 -0.080 0.000 1.091 138 A CA -0.632 51.395 52.037 -0.017 0.000 0.763 138 A CB 1.027 20.014 19.000 -0.022 0.000 1.248 138 A HN 0.698 nan 8.150 nan 0.000 0.442 139 S N 0.499 116.155 115.700 -0.073 0.000 2.599 139 S HA 0.991 5.461 4.470 0.001 0.000 0.294 139 S C -0.095 174.366 174.600 -0.231 0.000 1.094 139 S CA -0.228 57.849 58.200 -0.205 0.000 0.931 139 S CB 1.826 64.907 63.200 -0.198 0.000 1.093 139 S HN 2.437 nan 8.310 nan 0.000 0.488 140 G N -0.198 108.360 108.800 -0.403 0.000 2.316 140 G HA2 0.356 4.317 3.960 0.001 0.000 0.296 140 G HA3 0.356 4.317 3.960 0.001 0.000 0.296 140 G C -1.389 173.239 174.900 -0.453 0.000 1.399 140 G CA -0.849 44.018 45.100 -0.389 0.000 0.833 140 G HN 0.645 nan 8.290 nan 0.000 0.565 141 W N 1.344 122.601 121.300 -0.072 0.000 3.015 141 W HA 0.406 5.066 4.660 0.001 0.000 0.429 141 W C 1.099 177.577 176.519 -0.068 0.000 0.976 141 W CA -0.219 57.072 57.345 -0.090 0.000 2.086 141 W CB 0.748 30.148 29.460 -0.100 0.000 1.125 141 W HN 0.833 nan 8.180 nan 0.000 0.721 142 G N 0.766 109.607 108.800 0.068 0.000 2.683 142 G HA2 0.032 3.993 3.960 0.001 0.000 0.260 142 G HA3 0.032 3.993 3.960 0.001 0.000 0.260 142 G C 0.117 174.873 174.900 -0.239 0.000 1.238 142 G CA -0.298 44.778 45.100 -0.040 0.000 0.934 142 G HN -0.022 nan 8.290 nan 0.000 0.534 143 S N -0.887 114.505 115.700 -0.513 0.000 2.525 143 S HA -0.007 4.464 4.470 0.001 0.000 0.285 143 S C 1.741 176.183 174.600 -0.263 0.000 1.283 143 S CA -0.072 57.772 58.200 -0.593 0.000 1.072 143 S CB -0.196 62.581 63.200 -0.704 0.000 0.867 143 S HN 0.596 nan 8.310 nan 0.000 0.492 144 I N 1.605 122.063 120.570 -0.188 0.000 3.111 144 I HA 0.329 4.500 4.170 0.001 0.000 0.272 144 I C 0.591 176.663 176.117 -0.075 0.000 1.268 144 I CA 0.387 61.625 61.300 -0.104 0.000 1.467 144 I CB -0.026 37.938 38.000 -0.060 0.000 1.087 144 I HN 0.480 nan 8.210 nan 0.000 0.467 145 E N 1.748 121.894 120.200 -0.089 0.000 2.199 145 E HA 0.328 4.679 4.350 0.001 0.000 0.269 145 E C -1.791 174.788 176.600 -0.034 0.000 0.899 145 E CA -2.278 54.097 56.400 -0.043 0.000 0.772 145 E CB 1.981 31.669 29.700 -0.021 0.000 1.155 145 E HN -0.085 nan 8.360 nan 0.000 0.408 146 P HA -0.163 nan 4.420 nan 0.000 0.213 146 P C -0.175 177.140 177.300 0.025 0.000 1.170 146 P CA 1.315 64.418 63.100 0.005 0.000 0.893 146 P CB 0.101 31.808 31.700 0.013 0.000 0.784 147 E N 0.944 121.163 120.200 0.032 0.000 2.212 147 E HA 0.250 4.601 4.350 0.001 0.000 0.270 147 E C -0.840 175.792 176.600 0.053 0.000 0.956 147 E CA -0.743 55.687 56.400 0.049 0.000 0.825 147 E CB 1.493 31.220 29.700 0.046 0.000 1.167 147 E HN 0.179 nan 8.360 nan 0.000 0.400 148 E N 0.610 120.858 120.200 0.080 0.000 7.393 148 E HA -0.195 4.156 4.350 0.001 0.000 0.240 148 E C -1.249 175.425 176.600 0.123 0.000 0.908 148 E CA 0.167 56.626 56.400 0.099 0.000 1.573 148 E CB -1.178 28.561 29.700 0.067 0.000 0.911 148 E HN 0.535 nan 8.360 nan 0.000 0.268 149 F N 4.151 124.123 119.950 0.036 0.000 2.543 149 F HA 0.312 4.840 4.527 0.001 0.000 0.375 149 F C 0.117 175.946 175.800 0.048 0.000 1.075 149 F CA 0.112 58.139 58.000 0.045 0.000 1.225 149 F CB 0.434 39.462 39.000 0.047 0.000 1.099 149 F HN 0.434 nan 8.300 nan 0.000 0.561 150 L N 6.837 127.962 121.223 -0.163 0.000 2.471 150 L HA 0.287 4.628 4.340 0.001 0.000 0.263 150 L C -0.531 176.269 176.870 -0.117 0.000 0.985 150 L CA -0.411 54.420 54.840 -0.015 0.000 0.868 150 L CB 1.360 43.416 42.059 -0.004 0.000 1.203 150 L HN 0.571 nan 8.230 nan 0.000 0.429 151 T N 5.569 120.180 114.554 0.095 0.000 2.902 151 T HA 0.177 4.528 4.350 0.001 0.000 0.301 151 T C -2.282 172.532 174.700 0.191 0.000 1.012 151 T CA -0.389 61.815 62.100 0.172 0.000 1.151 151 T CB 0.419 69.537 68.868 0.417 0.000 0.946 151 T HN 0.424 nan 8.240 nan 0.000 0.542 152 P HA 0.278 nan 4.420 nan 0.000 0.284 152 P C 0.378 177.843 177.300 0.275 0.000 1.258 152 P CA -0.810 62.393 63.100 0.170 0.000 0.824 152 P CB 1.289 33.035 31.700 0.077 0.000 1.038 153 K N 1.551 122.117 120.400 0.276 0.000 2.057 153 K HA -0.017 4.304 4.320 0.001 0.000 0.206 153 K C 0.520 177.179 176.600 0.098 0.000 1.050 153 K CA 1.000 57.481 56.287 0.323 0.000 0.935 153 K CB -0.187 32.502 32.500 0.316 0.000 0.715 153 K HN 0.310 nan 8.250 nan 0.000 0.439 154 K N 0.827 121.260 120.400 0.054 0.000 2.221 154 K HA 0.309 4.629 4.320 0.001 0.000 0.243 154 K C -0.701 175.767 176.600 -0.220 0.000 0.968 154 K CA -0.903 55.294 56.287 -0.150 0.000 0.846 154 K CB 1.867 34.248 32.500 -0.199 0.000 1.141 154 K HN -0.028 nan 8.250 nan 0.000 0.434 155 L N 3.038 123.944 121.223 -0.528 0.000 2.513 155 L HA -0.031 4.310 4.340 0.001 0.000 0.272 155 L C -0.391 176.143 176.870 -0.560 0.000 1.187 155 L CA 0.525 54.879 54.840 -0.810 0.000 0.895 155 L CB 0.419 42.027 42.059 -0.750 0.000 1.147 155 L HN 0.516 nan 8.230 nan 0.000 0.483 156 Q N 3.948 123.406 119.800 -0.571 0.000 2.245 156 Q HA 0.392 4.733 4.340 0.001 0.000 0.256 156 Q C -0.942 174.732 176.000 -0.543 0.000 0.942 156 Q CA -0.370 55.165 55.803 -0.447 0.000 0.896 156 Q CB 2.344 30.885 28.738 -0.329 0.000 1.272 156 Q HN 0.645 nan 8.270 nan 0.000 0.442 157 c N 1.122 119.243 118.600 -0.798 0.000 2.634 157 c HA 0.799 5.370 4.570 0.001 0.000 0.313 157 c C -0.292 172.917 174.090 -1.469 0.000 1.198 157 c CA -0.715 55.025 56.329 -0.983 0.000 1.605 157 c CB 2.064 44.002 42.510 -0.953 0.000 2.196 157 c HN 0.645 nan 8.230 nan 0.000 0.486 158 V N 2.958 122.358 119.914 -0.855 0.000 2.971 158 V HA 0.610 4.731 4.120 0.001 0.000 0.309 158 V C -1.676 174.355 176.094 -0.105 0.000 1.130 158 V CA -0.376 61.605 62.300 -0.532 0.000 0.964 158 V CB 2.334 34.007 31.823 -0.251 0.000 1.029 158 V HN 0.999 nan 8.190 nan 0.000 0.427 159 D N 6.270 126.772 120.400 0.169 0.000 2.274 159 D HA 0.507 5.148 4.640 0.001 0.000 0.239 159 D C -0.644 175.458 176.300 -0.329 0.000 1.104 159 D CA -0.177 53.720 54.000 -0.172 0.000 0.840 159 D CB 1.513 42.257 40.800 -0.095 0.000 1.100 159 D HN 0.440 nan 8.370 nan 0.000 0.477 160 L N 1.442 122.398 121.223 -0.444 0.000 2.309 160 L HA 0.505 4.846 4.340 0.001 0.000 0.261 160 L C -0.318 176.290 176.870 -0.437 0.000 1.021 160 L CA -1.183 53.399 54.840 -0.430 0.000 0.823 160 L CB 2.076 43.982 42.059 -0.255 0.000 1.366 160 L HN 0.389 nan 8.230 nan 0.000 0.423 161 H N -0.509 118.494 119.070 -0.112 0.000 2.469 161 H HA 0.405 4.961 4.556 0.001 0.000 0.342 161 H C -0.770 174.509 175.328 -0.082 0.000 1.115 161 H CA -1.000 54.991 56.048 -0.094 0.000 1.204 161 H CB 2.210 31.935 29.762 -0.061 0.000 1.492 161 H HN 0.171 nan 8.280 nan 0.000 0.499 162 V N 5.253 125.198 119.914 0.051 0.000 2.479 162 V HA 0.039 4.159 4.120 0.001 0.000 0.281 162 V C 0.318 176.427 176.094 0.025 0.000 1.031 162 V CA 0.441 62.744 62.300 0.006 0.000 1.038 162 V CB -0.503 31.311 31.823 -0.015 0.000 0.981 162 V HN 0.543 nan 8.190 nan 0.000 0.478 163 I N 3.323 123.908 120.570 0.025 0.000 2.693 163 I HA 0.371 4.541 4.170 0.001 0.000 0.303 163 I C 0.528 176.658 176.117 0.021 0.000 1.025 163 I CA -0.562 60.754 61.300 0.026 0.000 1.086 163 I CB 2.068 40.090 38.000 0.038 0.000 1.268 163 I HN 0.576 nan 8.210 nan 0.000 0.440 164 S N 2.557 118.267 115.700 0.016 0.000 2.558 164 S HA 0.020 4.491 4.470 0.001 0.000 0.288 164 S C 1.000 175.614 174.600 0.023 0.000 1.318 164 S CA -0.121 58.087 58.200 0.014 0.000 1.056 164 S CB 0.289 63.495 63.200 0.009 0.000 0.853 164 S HN 0.604 nan 8.310 nan 0.000 0.505 165 N N 3.172 121.885 118.700 0.022 0.000 2.289 165 N HA -0.063 4.678 4.740 0.001 0.000 0.184 165 N C 1.012 176.543 175.510 0.036 0.000 1.016 165 N CA 1.169 54.237 53.050 0.030 0.000 0.872 165 N CB -0.192 38.307 38.487 0.019 0.000 0.973 165 N HN 0.612 nan 8.380 nan 0.000 0.433 166 D N -0.187 120.227 120.400 0.024 0.000 2.144 166 D HA -0.056 4.585 4.640 0.001 0.000 0.200 166 D C 1.945 178.263 176.300 0.030 0.000 0.978 166 D CA 0.560 54.574 54.000 0.024 0.000 0.833 166 D CB -0.171 40.637 40.800 0.013 0.000 0.961 166 D HN 0.047 nan 8.370 nan 0.000 0.470 167 V N 0.872 120.803 119.914 0.027 0.000 2.237 167 V HA -0.260 3.861 4.120 0.001 0.000 0.245 167 V C 2.790 178.909 176.094 0.042 0.000 1.046 167 V CA 1.288 63.604 62.300 0.026 0.000 1.007 167 V CB -0.702 31.133 31.823 0.020 0.000 0.638 167 V HN 0.275 nan 8.190 nan 0.000 0.445 168 c N 0.284 118.925 118.600 0.067 0.000 2.410 168 c HA -0.119 4.451 4.570 0.001 0.000 0.281 168 c C 3.014 177.214 174.090 0.184 0.000 1.318 168 c CA 0.842 57.254 56.329 0.138 0.000 1.776 168 c CB -1.367 41.225 42.510 0.136 0.000 1.942 168 c HN 0.642 nan 8.230 nan 0.000 0.508 169 A N -1.012 121.881 122.820 0.121 0.000 2.014 169 A HA -0.178 4.142 4.320 0.001 0.000 0.218 169 A C 2.004 179.654 177.584 0.110 0.000 1.163 169 A CA 1.397 53.510 52.037 0.126 0.000 0.652 169 A CB -0.353 18.695 19.000 0.080 0.000 0.808 169 A HN 0.728 nan 8.150 nan 0.000 0.449 170 Q N -0.815 119.027 119.800 0.069 0.000 2.339 170 Q HA 0.034 4.374 4.340 0.001 0.000 0.205 170 Q C 1.771 177.780 176.000 0.014 0.000 0.925 170 Q CA 1.042 56.870 55.803 0.040 0.000 0.898 170 Q CB 0.211 28.962 28.738 0.021 0.000 1.013 170 Q HN 0.648 nan 8.270 nan 0.000 0.504 171 V N -2.120 117.780 119.914 -0.023 0.000 3.623 171 V HA 0.104 4.224 4.120 0.001 0.000 0.271 171 V C 0.075 176.020 176.094 -0.248 0.000 1.248 171 V CA 0.339 62.554 62.300 -0.142 0.000 1.156 171 V CB -0.179 31.508 31.823 -0.226 0.000 0.870 171 V HN 0.158 nan 8.190 nan 0.000 0.453 172 H N 1.412 120.539 119.070 0.095 0.000 2.689 172 H HA 0.432 4.989 4.556 0.001 0.000 0.346 172 H C -2.215 173.185 175.328 0.119 0.000 1.037 172 H CA -1.437 54.700 56.048 0.149 0.000 1.234 172 H CB 2.411 32.335 29.762 0.269 0.000 1.572 172 H HN 0.088 nan 8.280 nan 0.000 0.524 173 P HA -0.049 nan 4.420 nan 0.000 0.245 173 P C -0.002 177.343 177.300 0.075 0.000 1.212 173 P CA 0.331 63.497 63.100 0.109 0.000 0.774 173 P CB 0.729 32.470 31.700 0.068 0.000 0.999 174 Q N 0.005 119.863 119.800 0.096 0.000 2.204 174 Q HA 0.378 4.719 4.340 0.001 0.000 0.254 174 Q C -0.231 175.813 176.000 0.073 0.000 0.981 174 Q CA -1.127 54.655 55.803 -0.036 0.000 0.897 174 Q CB 0.840 29.369 28.738 -0.348 0.000 1.273 174 Q HN -0.213 nan 8.270 nan 0.000 0.464 175 K N 0.364 120.775 120.400 0.018 0.000 2.416 175 K HA 0.220 4.540 4.320 0.001 0.000 0.283 175 K C -1.104 175.616 176.600 0.199 0.000 1.037 175 K CA 0.036 56.372 56.287 0.082 0.000 0.995 175 K CB 0.382 32.905 32.500 0.038 0.000 0.938 175 K HN 0.394 nan 8.250 nan 0.000 0.475 176 V N 5.004 125.032 119.914 0.189 0.000 2.350 176 V HA 0.298 4.418 4.120 0.001 0.000 0.285 176 V C 0.162 176.316 176.094 0.100 0.000 1.014 176 V CA -0.672 61.742 62.300 0.189 0.000 0.831 176 V CB 1.089 33.011 31.823 0.165 0.000 1.000 176 V HN 1.022 nan 8.190 nan 0.000 0.433 177 T N 1.441 116.047 114.554 0.087 0.000 2.870 177 T HA 0.432 4.783 4.350 0.001 0.000 0.277 177 T C 1.029 175.672 174.700 -0.096 0.000 1.000 177 T CA -0.320 61.775 62.100 -0.008 0.000 0.982 177 T CB 1.616 70.506 68.868 0.037 0.000 1.249 177 T HN 0.623 nan 8.240 nan 0.000 0.589 178 K N -0.285 119.920 120.400 -0.325 0.000 2.288 178 K HA 0.082 4.403 4.320 0.001 0.000 0.201 178 K C 1.308 177.714 176.600 -0.324 0.000 1.048 178 K CA 1.091 57.160 56.287 -0.362 0.000 0.956 178 K CB -0.622 31.574 32.500 -0.507 0.000 0.746 178 K HN 0.570 nan 8.250 nan 0.000 0.461 179 F N 1.524 121.405 119.950 -0.116 0.000 2.805 179 F HA 0.182 4.709 4.527 0.001 0.000 0.301 179 F C 0.660 176.521 175.800 0.102 0.000 1.196 179 F CA -0.149 57.817 58.000 -0.056 0.000 1.439 179 F CB -0.255 38.609 39.000 -0.226 0.000 1.117 179 F HN -0.069 nan 8.300 nan 0.000 0.581 180 M N 0.832 120.546 119.600 0.191 0.000 2.326 180 M HA 0.350 4.831 4.480 0.001 0.000 0.306 180 M C -1.014 175.354 176.300 0.113 0.000 1.054 180 M CA -0.429 54.964 55.300 0.156 0.000 0.922 180 M CB 3.024 35.694 32.600 0.116 0.000 1.632 180 M HN -0.112 nan 8.290 nan 0.000 0.436 181 L N 2.994 124.292 121.223 0.124 0.000 2.265 181 L HA 0.448 4.789 4.340 0.001 0.000 0.289 181 L C -0.773 176.163 176.870 0.110 0.000 1.033 181 L CA -0.543 54.357 54.840 0.099 0.000 0.814 181 L CB 1.035 43.147 42.059 0.088 0.000 1.203 181 L HN 0.915 nan 8.230 nan 0.000 0.423 182 c N 5.775 124.410 118.600 0.059 0.000 2.347 182 c HA 0.857 5.428 4.570 0.001 0.000 0.353 182 c C 0.300 174.430 174.090 0.067 0.000 1.273 182 c CA -0.265 56.095 56.329 0.051 0.000 1.861 182 c CB -0.271 42.255 42.510 0.026 0.000 2.420 182 c HN 0.916 nan 8.230 nan 0.000 0.542 183 A N 4.556 127.447 122.820 0.120 0.000 2.594 183 A HA 1.007 5.328 4.320 0.001 0.000 0.295 183 A C -0.207 177.432 177.584 0.091 0.000 1.071 183 A CA 0.247 52.307 52.037 0.039 0.000 0.685 183 A CB 1.210 20.119 19.000 -0.153 0.000 1.285 183 A HN 2.380 nan 8.150 nan 0.000 0.405 184 G N 0.232 109.042 108.800 0.016 0.000 2.333 184 G HA2 0.473 4.434 3.960 0.001 0.000 0.288 184 G HA3 0.473 4.434 3.960 0.001 0.000 0.288 184 G C -0.821 174.058 174.900 -0.034 0.000 1.286 184 G CA -0.457 44.646 45.100 0.005 0.000 0.865 184 G HN 0.697 nan 8.290 nan 0.000 0.506 185 R N -0.580 119.904 120.500 -0.026 0.000 2.051 185 R HA 0.627 4.967 4.340 0.001 0.000 0.121 185 R C 1.091 177.409 176.300 0.030 0.000 1.832 185 R CA 0.479 56.577 56.100 -0.003 0.000 1.595 185 R CB -0.730 29.548 30.300 -0.036 0.000 1.315 185 R HN 0.940 nan 8.270 nan 0.000 0.472 186 G N -1.683 107.127 108.800 0.016 0.000 2.461 186 G HA2 0.439 4.400 3.960 0.001 0.000 0.329 186 G HA3 0.439 4.400 3.960 0.001 0.000 0.329 186 G C 0.374 175.282 174.900 0.013 0.000 1.170 186 G CA 0.121 45.229 45.100 0.013 0.000 0.935 186 G HN 0.549 nan 8.290 nan 0.000 0.492 187 G N -0.239 108.568 108.800 0.011 0.000 2.491 187 G HA2 -0.203 3.758 3.960 0.001 0.000 0.203 187 G HA3 -0.203 3.758 3.960 0.001 0.000 0.203 187 G C 0.348 175.253 174.900 0.009 0.000 1.052 187 G CA 0.072 45.180 45.100 0.013 0.000 0.675 187 G HN 0.767 nan 8.290 nan 0.000 0.504 188 K N 0.975 121.377 120.400 0.004 0.000 2.240 188 K HA 0.722 5.043 4.320 0.001 0.000 0.271 188 K C -0.328 176.263 176.600 -0.016 0.000 1.018 188 K CA 0.236 56.519 56.287 -0.005 0.000 0.874 188 K CB 1.886 34.382 32.500 -0.008 0.000 1.098 188 K HN 0.373 nan 8.250 nan 0.000 0.458 189 S N 1.138 116.827 115.700 -0.019 0.000 2.627 189 S HA 0.309 4.779 4.470 0.001 0.000 0.268 189 S C -0.913 173.683 174.600 -0.007 0.000 1.130 189 S CA -0.868 57.330 58.200 -0.002 0.000 0.819 189 S CB 0.807 64.012 63.200 0.008 0.000 1.100 189 S HN 0.615 nan 8.310 nan 0.000 0.465 190 T N 0.013 114.585 114.554 0.029 0.000 2.788 190 T HA 0.738 5.088 4.350 0.001 0.000 0.287 190 T C 0.389 175.083 174.700 -0.010 0.000 1.007 190 T CA -0.414 61.695 62.100 0.015 0.000 1.005 190 T CB 0.872 69.776 68.868 0.059 0.000 1.012 190 T HN 0.947 nan 8.240 nan 0.000 0.530 191 c N -0.439 118.154 118.600 -0.012 0.000 3.314 191 c HA 0.589 5.160 4.570 0.001 0.000 0.344 191 c C -0.072 174.037 174.090 0.033 0.000 1.461 191 c CA -0.654 55.672 56.329 -0.004 0.000 1.249 191 c CB 1.294 43.777 42.510 -0.045 0.000 1.632 191 c HN 1.074 nan 8.230 nan 0.000 0.452 192 S N 0.927 116.670 115.700 0.073 0.000 2.575 192 S HA 0.398 4.868 4.470 0.001 0.000 0.295 192 S C 1.034 175.790 174.600 0.261 0.000 1.267 192 S CA 1.516 59.837 58.200 0.200 0.000 1.074 192 S CB 0.252 63.644 63.200 0.319 0.000 0.829 192 S HN 2.055 nan 8.310 nan 0.000 0.497 193 G N 3.258 112.239 108.800 0.302 0.000 2.195 193 G HA2 -0.176 3.785 3.960 0.001 0.000 0.224 193 G HA3 -0.176 3.785 3.960 0.001 0.000 0.224 193 G C 0.260 175.280 174.900 0.200 0.000 0.990 193 G CA 0.136 45.425 45.100 0.315 0.000 0.639 193 G HN 0.659 nan 8.290 nan 0.000 0.514 194 D N 0.564 121.046 120.400 0.136 0.000 2.349 194 D HA 0.210 4.851 4.640 0.001 0.000 0.214 194 D C 2.208 178.568 176.300 0.101 0.000 1.063 194 D CA 0.780 54.838 54.000 0.096 0.000 0.847 194 D CB 0.116 40.943 40.800 0.045 0.000 0.933 194 D HN 0.314 nan 8.370 nan 0.000 0.513 195 S N 0.466 116.241 115.700 0.125 0.000 2.402 195 S HA -0.150 4.321 4.470 0.001 0.000 0.233 195 S C 2.075 176.698 174.600 0.038 0.000 1.030 195 S CA 1.320 59.584 58.200 0.108 0.000 1.003 195 S CB -0.334 62.993 63.200 0.211 0.000 0.813 195 S HN 0.450 nan 8.310 nan 0.000 0.477 196 G N 1.023 109.851 108.800 0.046 0.000 2.448 196 G HA2 0.239 4.200 3.960 0.001 0.000 0.218 196 G HA3 0.239 4.200 3.960 0.001 0.000 0.218 196 G C 0.613 175.564 174.900 0.086 0.000 1.135 196 G CA 0.504 45.630 45.100 0.043 0.000 0.784 196 G HN 0.610 nan 8.290 nan 0.000 0.543 197 G N 0.280 109.142 108.800 0.104 0.000 2.580 197 G HA2 0.537 4.498 3.960 0.001 0.000 0.278 197 G HA3 0.537 4.498 3.960 0.001 0.000 0.278 197 G C -2.429 172.551 174.900 0.133 0.000 1.212 197 G CA -0.932 44.239 45.100 0.117 0.000 0.939 197 G HN 0.102 nan 8.290 nan 0.000 0.513 198 P HA 0.339 nan 4.420 nan 0.000 0.278 198 P C -1.092 176.257 177.300 0.083 0.000 1.258 198 P CA -0.523 62.647 63.100 0.116 0.000 0.811 198 P CB 1.804 33.597 31.700 0.154 0.000 1.063 199 L N 1.967 123.197 121.223 0.012 0.000 2.406 199 L HA 0.365 4.706 4.340 0.001 0.000 0.270 199 L C -1.185 175.643 176.870 -0.069 0.000 0.982 199 L CA -0.663 54.117 54.840 -0.100 0.000 0.843 199 L CB 1.478 43.322 42.059 -0.358 0.000 1.225 199 L HN 0.026 nan 8.230 nan 0.000 0.412 200 V N 3.661 123.574 119.914 -0.002 0.000 2.483 200 V HA 0.582 4.703 4.120 0.001 0.000 0.295 200 V C -0.444 175.686 176.094 0.060 0.000 1.035 200 V CA -0.468 61.831 62.300 -0.002 0.000 0.896 200 V CB 1.450 33.287 31.823 0.023 0.000 0.986 200 V HN 0.874 nan 8.190 nan 0.000 0.447 201 c N 4.155 122.764 118.600 0.015 0.000 2.431 201 c HA 0.496 5.067 4.570 0.001 0.000 0.321 201 c C 0.498 174.606 174.090 0.029 0.000 1.202 201 c CA -1.105 55.252 56.329 0.046 0.000 1.398 201 c CB 0.777 43.287 42.510 0.000 0.000 2.047 201 c HN 0.988 nan 8.230 nan 0.000 0.465 202 N N 1.988 120.727 118.700 0.065 0.000 2.727 202 N HA -0.165 4.576 4.740 0.001 0.000 0.249 202 N C 0.471 175.984 175.510 0.004 0.000 1.048 202 N CA 2.039 55.111 53.050 0.037 0.000 0.714 202 N CB -1.199 37.299 38.487 0.019 0.000 0.959 202 N HN 1.762 nan 8.380 nan 0.000 0.544 209 L N 4.701 125.800 121.223 -0.205 0.000 2.499 209 L HA 0.378 4.718 4.340 0.001 0.000 0.273 209 L C 0.664 177.484 176.870 -0.082 0.000 1.195 209 L CA 1.391 56.132 54.840 -0.166 0.000 0.882 209 L CB 1.129 43.089 42.059 -0.166 0.000 1.133 209 L HN 0.920 nan 8.230 nan 0.000 0.483 210 Q N 2.629 122.394 119.800 -0.058 0.000 2.445 210 Q HA 0.431 4.772 4.340 0.001 0.000 0.257 210 Q C -0.049 175.950 176.000 -0.001 0.000 0.806 210 Q CA 0.558 56.339 55.803 -0.036 0.000 0.987 210 Q CB 0.995 29.701 28.738 -0.055 0.000 1.248 210 Q HN 0.832 nan 8.270 nan 0.000 0.542 211 G N 0.394 109.192 108.800 -0.004 0.000 2.690 211 G HA2 0.575 4.535 3.960 0.001 0.000 0.291 211 G HA3 0.575 4.535 3.960 0.001 0.000 0.291 211 G C -1.519 173.453 174.900 0.121 0.000 1.403 211 G CA -0.621 44.525 45.100 0.076 0.000 0.864 211 G HN 0.270 nan 8.290 nan 0.000 0.480 212 I N -1.163 119.517 120.570 0.183 0.000 2.509 212 I HA 0.708 4.879 4.170 0.001 0.000 0.293 212 I C 0.043 176.295 176.117 0.225 0.000 1.020 212 I CA -0.735 60.681 61.300 0.193 0.000 1.088 212 I CB 2.293 40.357 38.000 0.107 0.000 1.267 212 I HN 0.418 nan 8.210 nan 0.000 0.430 213 T N 3.351 118.041 114.554 0.228 0.000 2.860 213 T HA 0.536 4.887 4.350 0.001 0.000 0.299 213 T C 0.358 175.072 174.700 0.024 0.000 1.045 213 T CA 0.008 62.085 62.100 -0.037 0.000 1.071 213 T CB 1.397 70.275 68.868 0.016 0.000 0.985 213 T HN 0.950 nan 8.240 nan 0.000 0.537 214 S N -0.138 115.623 115.700 0.101 0.000 6.007 214 S HA 0.135 4.606 4.470 0.001 0.000 0.158 214 S C -2.051 172.674 174.600 0.208 0.000 1.371 214 S CA -0.056 58.227 58.200 0.139 0.000 1.396 214 S CB -0.953 62.195 63.200 -0.086 0.000 1.275 214 S HN 1.060 nan 8.310 nan 0.000 0.423 215 W N 1.318 122.514 121.300 -0.173 0.000 3.059 215 W HA 0.657 5.318 4.660 0.001 0.000 0.329 215 W C -0.425 175.966 176.519 -0.213 0.000 1.246 215 W CA -0.205 57.039 57.345 -0.169 0.000 1.190 215 W CB 0.536 29.903 29.460 -0.154 0.000 1.423 215 W HN 1.347 nan 8.180 nan 0.000 0.571 216 G N 0.794 109.650 108.800 0.094 0.000 2.570 216 G HA2 0.490 4.451 3.960 0.001 0.000 0.310 216 G HA3 0.490 4.451 3.960 0.001 0.000 0.310 216 G C -0.821 174.206 174.900 0.212 0.000 1.266 216 G CA -0.178 44.887 45.100 -0.058 0.000 0.825 216 G HN 0.963 nan 8.290 nan 0.000 0.483 217 S N -1.044 114.784 115.700 0.213 0.000 2.589 217 S HA 0.567 5.038 4.470 0.001 0.000 0.265 217 S C -0.255 174.432 174.600 0.145 0.000 1.342 217 S CA 0.124 58.461 58.200 0.228 0.000 1.005 217 S CB 1.774 65.078 63.200 0.174 0.000 0.909 217 S HN 0.777 nan 8.310 nan 0.000 0.555 218 E N 1.220 121.494 120.200 0.125 0.000 2.265 218 E HA 0.491 4.842 4.350 0.001 0.000 0.262 218 E C -2.583 174.058 176.600 0.070 0.000 0.889 218 E CA -1.792 54.662 56.400 0.089 0.000 0.789 218 E CB 1.032 30.783 29.700 0.086 0.000 1.221 218 E HN 0.628 nan 8.360 nan 0.000 0.414 219 P HA 0.132 nan 4.420 nan 0.000 0.271 219 P C -0.191 177.140 177.300 0.053 0.000 1.244 219 P CA -0.449 62.683 63.100 0.053 0.000 0.793 219 P CB 0.496 32.221 31.700 0.041 0.000 0.984 220 c N -0.365 118.261 118.600 0.043 0.000 2.705 220 c HA 0.418 4.989 4.570 0.001 0.000 0.382 220 c C 1.324 175.430 174.090 0.026 0.000 1.322 220 c CA 0.993 57.343 56.329 0.034 0.000 2.290 220 c CB -0.625 41.895 42.510 0.016 0.000 2.650 220 c HN 0.871 nan 8.230 nan 0.000 0.695 221 A N 0.943 123.777 122.820 0.023 0.000 2.872 221 A HA -0.191 4.130 4.320 0.001 0.000 0.273 221 A C 0.006 177.602 177.584 0.019 0.000 1.442 221 A CA 0.503 52.551 52.037 0.017 0.000 0.801 221 A CB -2.280 16.725 19.000 0.008 0.000 1.031 221 A HN 0.757 nan 8.150 nan 0.000 0.582 222 L N -0.147 121.091 121.223 0.025 0.000 2.395 222 L HA 0.428 4.768 4.340 0.001 0.000 0.269 222 L C -1.703 175.173 176.870 0.010 0.000 1.133 222 L CA -2.187 52.664 54.840 0.018 0.000 0.812 222 L CB 0.526 42.597 42.059 0.021 0.000 1.125 222 L HN 0.117 nan 8.230 nan 0.000 0.452 223 P HA 0.023 nan 4.420 nan 0.000 0.269 223 P C -0.406 176.887 177.300 -0.011 0.000 1.215 223 P CA -0.110 62.992 63.100 0.002 0.000 0.780 223 P CB 0.321 32.023 31.700 0.003 0.000 0.898 224 E N -0.594 119.600 120.200 -0.011 0.000 2.722 224 E HA -0.256 4.094 4.350 0.001 0.000 0.265 224 E C -0.230 176.331 176.600 -0.066 0.000 1.081 224 E CA 0.493 56.877 56.400 -0.027 0.000 0.781 224 E CB -1.051 28.632 29.700 -0.028 0.000 1.372 224 E HN 0.438 nan 8.360 nan 0.000 0.423 225 R N -0.573 119.894 120.500 -0.055 0.000 2.687 225 R HA 0.236 4.577 4.340 0.001 0.000 0.264 225 R C -2.754 173.569 176.300 0.038 0.000 1.715 225 R CA -1.535 54.501 56.100 -0.107 0.000 1.633 225 R CB 1.175 31.417 30.300 -0.096 0.000 1.353 225 R HN -0.021 nan 8.270 nan 0.000 0.653 226 P HA 0.109 nan 4.420 nan 0.000 0.272 226 P C 0.070 177.436 177.300 0.111 0.000 1.230 226 P CA 0.069 63.225 63.100 0.094 0.000 0.788 226 P CB 0.768 32.515 31.700 0.078 0.000 0.949 227 S N 0.142 115.858 115.700 0.027 0.000 2.655 227 S HA 0.446 4.917 4.470 0.001 0.000 0.265 227 S C 0.012 174.419 174.600 -0.323 0.000 1.240 227 S CA -0.365 57.715 58.200 -0.199 0.000 0.986 227 S CB 0.021 63.088 63.200 -0.222 0.000 0.985 227 S HN 0.231 nan 8.310 nan 0.000 0.562 228 L N 1.245 121.989 121.223 -0.800 0.000 2.362 228 L HA 0.592 4.933 4.340 0.001 0.000 0.271 228 L C -1.657 174.750 176.870 -0.772 0.000 1.002 228 L CA -0.622 53.779 54.840 -0.731 0.000 0.818 228 L CB 1.302 42.612 42.059 -1.248 0.000 1.298 228 L HN 0.606 nan 8.230 nan 0.000 0.420 229 Y N -0.395 119.791 120.300 -0.190 0.000 2.421 229 Y HA 0.310 4.861 4.550 0.001 0.000 0.339 229 Y C 0.125 176.027 175.900 0.003 0.000 0.996 229 Y CA -1.003 57.054 58.100 -0.072 0.000 1.046 229 Y CB 2.146 40.577 38.460 -0.049 0.000 1.226 229 Y HN 0.408 nan 8.280 nan 0.000 0.445 230 T N 3.387 118.038 114.554 0.162 0.000 2.829 230 T HA 0.013 4.364 4.350 0.001 0.000 0.293 230 T C 0.208 175.056 174.700 0.247 0.000 0.970 230 T CA -0.228 61.977 62.100 0.175 0.000 1.168 230 T CB 0.054 68.949 68.868 0.045 0.000 0.911 230 T HN 0.369 nan 8.240 nan 0.000 0.535 231 K N 3.954 124.558 120.400 0.340 0.000 2.237 231 K HA 0.123 4.444 4.320 0.001 0.000 0.283 231 K C 1.114 177.932 176.600 0.363 0.000 1.080 231 K CA -0.321 56.147 56.287 0.301 0.000 0.965 231 K CB 0.051 32.746 32.500 0.325 0.000 1.098 231 K HN 0.400 nan 8.250 nan 0.000 0.434 232 V N 4.004 124.071 119.914 0.255 0.000 2.392 232 V HA -0.242 3.879 4.120 0.001 0.000 0.249 232 V C 2.045 178.269 176.094 0.217 0.000 1.059 232 V CA 1.560 64.039 62.300 0.298 0.000 1.051 232 V CB -0.195 31.720 31.823 0.155 0.000 0.658 232 V HN 0.676 nan 8.190 nan 0.000 0.455 233 V N 0.105 120.031 119.914 0.021 0.000 2.453 233 V HA -0.343 3.778 4.120 0.001 0.000 0.252 233 V C 2.190 178.201 176.094 -0.137 0.000 1.068 233 V CA 2.478 64.721 62.300 -0.094 0.000 1.070 233 V CB -0.714 30.993 31.823 -0.193 0.000 0.664 233 V HN 0.761 nan 8.190 nan 0.000 0.461 234 H N -2.295 116.736 119.070 -0.064 0.000 2.561 234 H HA -0.028 4.529 4.556 0.001 0.000 0.278 234 H C 1.182 176.231 175.328 -0.466 0.000 1.014 234 H CA 1.547 57.429 56.048 -0.277 0.000 1.211 234 H CB 0.012 29.551 29.762 -0.371 0.000 1.365 234 H HN 0.632 nan 8.280 nan 0.000 0.594 235 Y N -1.429 119.009 120.300 0.231 0.000 2.500 235 Y HA 0.195 4.746 4.550 0.001 0.000 0.246 235 Y C 2.048 178.107 175.900 0.264 0.000 1.146 235 Y CA -0.473 57.792 58.100 0.275 0.000 1.230 235 Y CB 0.292 38.905 38.460 0.255 0.000 1.214 235 Y HN -0.042 nan 8.280 nan 0.000 0.526 236 R N 1.403 122.046 120.500 0.239 0.000 2.096 236 R HA -0.277 4.064 4.340 0.001 0.000 0.240 236 R C 2.157 178.522 176.300 0.108 0.000 1.139 236 R CA 2.253 58.437 56.100 0.139 0.000 0.952 236 R CB 0.031 30.370 30.300 0.064 0.000 0.854 236 R HN 0.233 nan 8.270 nan 0.000 0.436 237 K N -0.286 120.187 120.400 0.122 0.000 2.009 237 K HA -0.223 4.098 4.320 0.001 0.000 0.210 237 K C 1.796 178.463 176.600 0.112 0.000 1.049 237 K CA 1.965 58.306 56.287 0.090 0.000 0.929 237 K CB -0.687 31.873 32.500 0.101 0.000 0.714 237 K HN 0.358 nan 8.250 nan 0.000 0.440 238 W N 1.680 123.016 121.300 0.061 0.000 2.338 238 W HA -0.207 4.454 4.660 0.002 0.000 0.304 238 W C 1.776 178.280 176.519 -0.024 0.000 1.212 238 W CA 2.211 59.595 57.345 0.065 0.000 1.264 238 W CB -0.342 29.265 29.460 0.244 0.000 1.142 238 W HN 0.304 nan 8.180 nan 0.000 0.512 239 I N 0.784 121.315 120.570 -0.066 0.000 2.202 239 I HA -0.266 3.905 4.170 0.001 0.000 0.242 239 I C 2.587 178.396 176.117 -0.515 0.000 1.091 239 I CA 2.054 63.093 61.300 -0.435 0.000 1.368 239 I CB -0.822 37.110 38.000 -0.113 0.000 1.058 239 I HN -0.111 nan 8.210 nan 0.000 0.410 240 K N 1.293 121.509 120.400 -0.306 0.000 2.044 240 K HA -0.275 4.046 4.320 0.001 0.000 0.210 240 K C 1.657 178.019 176.600 -0.396 0.000 1.049 240 K CA 2.509 58.602 56.287 -0.323 0.000 0.927 240 K CB -0.655 31.738 32.500 -0.179 0.000 0.713 240 K HN 0.445 nan 8.250 nan 0.000 0.443 241 D N 0.214 120.409 120.400 -0.342 0.000 2.104 241 D HA -0.121 4.520 4.640 0.001 0.000 0.194 241 D C 1.831 177.843 176.300 -0.479 0.000 0.994 241 D CA 1.960 55.766 54.000 -0.323 0.000 0.830 241 D CB -0.590 40.083 40.800 -0.212 0.000 0.959 241 D HN 0.337 nan 8.370 nan 0.000 0.452 242 T N 0.803 114.919 114.554 -0.730 0.000 2.803 242 T HA -0.082 4.269 4.350 0.001 0.000 0.269 242 T C 2.191 176.248 174.700 -1.072 0.000 1.052 242 T CA 0.630 62.170 62.100 -0.935 0.000 1.136 242 T CB -0.081 67.992 68.868 -1.325 0.000 0.864 242 T HN 0.186 nan 8.240 nan 0.000 0.467 243 I N 0.292 120.190 120.570 -1.119 0.000 2.277 243 I HA -0.085 4.085 4.170 0.001 0.000 0.243 243 I C 2.493 178.220 176.117 -0.650 0.000 1.094 243 I CA 0.574 61.097 61.300 -1.294 0.000 1.393 243 I CB -0.439 36.761 38.000 -1.333 0.000 1.078 243 I HN 0.050 nan 8.210 nan 0.000 0.417 244 V N 1.445 121.071 119.914 -0.480 0.000 2.252 244 V HA -0.360 3.760 4.120 0.001 0.000 0.249 244 V C 2.563 178.528 176.094 -0.215 0.000 1.056 244 V CA 2.329 64.460 62.300 -0.281 0.000 1.022 244 V CB -0.931 30.756 31.823 -0.228 0.000 0.641 244 V HN 0.540 nan 8.190 nan 0.000 0.445 245 A N -0.704 121.967 122.820 -0.250 0.000 2.239 245 A HA -0.044 4.276 4.320 0.001 0.000 0.209 245 A C 1.119 178.626 177.584 -0.128 0.000 1.171 245 A CA 0.950 52.883 52.037 -0.172 0.000 0.768 245 A CB -0.389 18.502 19.000 -0.183 0.000 0.790 245 A HN 0.692 nan 8.150 nan 0.000 0.478 246 N N 0.414 119.035 118.700 -0.132 0.000 2.664 246 N HA 0.173 4.914 4.740 0.001 0.000 0.287 246 N C -3.049 172.553 175.510 0.152 0.000 1.869 246 N CA -0.726 52.333 53.050 0.016 0.000 0.832 246 N CB 1.418 39.934 38.487 0.048 0.000 1.293 246 N HN 0.308 nan 8.380 nan 0.000 0.498 247 P HA 0.000 nan 4.420 nan 0.000 0.216 247 P CA 0.000 63.161 63.100 0.102 0.000 0.800 247 P CB 0.000 31.723 31.700 0.039 0.000 0.726