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 3qed_1_B DATA FIRST_RESID 21 DATA SEQUENCE AXAISDPQAE NPIFTDVFTA DPAALVHKGR VYLYAGRDEA PDNTTFFVXN DATA SEQUENCE EWLVYSSDDX ANWEAHGPGL RAKDFTWAKG DAWASQVIER NGKFYWYVTV DATA SEQUENCE RHDDTKPGFA IGVAVGDSPI GPFKDALGKA LITNDXTTDT PIDWDDIDPS DATA SEQUENCE VFIDDDGQAY LFWGNTRPRY AKLKKNXVEL DGPIRAIEGL PEFTEAIWVH DATA SEQUENCE KYQDNYYLSY AXGFPEKIGY AXGKSIKGPW VYKGILNEVA GNTPTNHQAI DATA SEQUENCE IEFNNKHYFI YHTGAGRPDG GQYRRSVSID ELFYNPDGTI KRIVXTTEGV DATA SEQUENCE APNKS 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 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.582 177.584 -0.003 0.000 1.274 21 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 21 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 24 I N 2.317 122.884 120.570 -0.005 0.000 2.775 24 I HA 0.312 4.482 4.170 0.000 0.000 0.290 24 I C 1.163 177.277 176.117 -0.005 0.000 1.203 24 I CA 1.754 63.051 61.300 -0.005 0.000 1.433 24 I CB 0.785 38.782 38.000 -0.005 0.000 1.354 24 I HN 0.844 nan 8.210 nan 0.000 0.579 25 S N 3.243 118.940 115.700 -0.005 0.000 2.806 25 S HA 0.412 4.882 4.470 0.000 0.000 0.306 25 S C -0.727 173.871 174.600 -0.004 0.000 1.167 25 S CA -1.091 57.106 58.200 -0.005 0.000 0.847 25 S CB 1.025 64.222 63.200 -0.005 0.000 1.216 25 S HN 0.530 nan 8.310 nan 0.000 0.532 26 D N 2.452 122.851 120.400 -0.003 0.000 2.536 26 D HA 0.135 4.775 4.640 0.000 0.000 0.260 26 D C -1.026 175.272 176.300 -0.004 0.000 1.270 26 D CA -1.178 52.822 54.000 0.000 0.000 0.934 26 D CB 0.766 41.567 40.800 0.001 0.000 1.129 26 D HN 0.331 nan 8.370 nan 0.000 0.533 27 P HA -0.085 nan 4.420 nan 0.000 0.241 27 P C 0.277 177.563 177.300 -0.024 0.000 1.191 27 P CA 0.633 63.727 63.100 -0.011 0.000 0.771 27 P CB 0.098 31.797 31.700 -0.001 0.000 0.929 28 Q N -1.979 117.813 119.800 -0.013 0.000 2.157 28 Q HA 0.496 4.836 4.340 0.000 0.000 0.229 28 Q C 1.413 177.386 176.000 -0.044 0.000 0.827 28 Q CA -0.143 55.632 55.803 -0.047 0.000 1.055 28 Q CB 0.150 28.884 28.738 -0.008 0.000 1.157 28 Q HN -0.065 nan 8.270 nan 0.000 0.482 29 A N 1.299 124.101 122.820 -0.030 0.000 1.933 29 A HA -0.093 4.227 4.320 0.000 0.000 0.218 29 A C 0.698 178.261 177.584 -0.036 0.000 1.175 29 A CA 1.126 53.150 52.037 -0.022 0.000 0.628 29 A CB 0.057 19.049 19.000 -0.014 0.000 0.814 29 A HN 0.480 nan 8.150 nan 0.000 0.444 30 E N -0.620 119.545 120.200 -0.059 0.000 2.320 30 E HA 0.300 4.650 4.350 0.000 0.000 0.264 30 E C -1.229 175.305 176.600 -0.110 0.000 0.923 30 E CA -1.187 55.176 56.400 -0.062 0.000 0.796 30 E CB 0.737 30.413 29.700 -0.039 0.000 1.262 30 E HN 0.190 nan 8.360 nan 0.000 0.428 31 N N 2.885 121.525 118.700 -0.101 0.000 2.513 31 N HA 0.163 4.903 4.740 0.000 0.000 0.268 31 N C -2.237 173.202 175.510 -0.118 0.000 1.180 31 N CA -0.934 52.029 53.050 -0.145 0.000 0.948 31 N CB 0.263 38.690 38.487 -0.101 0.000 1.083 31 N HN 0.263 nan 8.380 nan 0.000 0.455 32 P HA 0.168 nan 4.420 nan 0.000 0.278 32 P C 1.027 178.134 177.300 -0.322 0.000 1.238 32 P CA -0.382 62.568 63.100 -0.249 0.000 0.794 32 P CB 0.925 32.515 31.700 -0.183 0.000 0.955 33 I N -1.805 118.434 120.570 -0.552 0.000 2.500 33 I HA 0.068 4.238 4.170 0.000 0.000 0.252 33 I C 0.083 175.796 176.117 -0.673 0.000 1.142 33 I CA 0.733 61.618 61.300 -0.692 0.000 1.451 33 I CB -0.457 36.948 38.000 -0.992 0.000 1.093 33 I HN -0.099 nan 8.210 nan 0.000 0.430 34 F N 2.615 122.377 119.950 -0.312 0.000 2.404 34 F HA 0.373 4.900 4.527 0.000 0.000 0.354 34 F C 1.244 176.915 175.800 -0.216 0.000 1.122 34 F CA -1.068 56.766 58.000 -0.277 0.000 1.080 34 F CB 1.201 39.966 39.000 -0.391 0.000 1.131 34 F HN -0.057 nan 8.300 nan 0.000 0.471 35 T N -3.603 110.949 114.554 -0.004 0.000 3.044 35 T HA 0.135 4.485 4.350 0.000 0.000 0.260 35 T C 0.551 175.169 174.700 -0.135 0.000 1.019 35 T CA -0.065 61.977 62.100 -0.097 0.000 0.921 35 T CB 0.026 68.850 68.868 -0.073 0.000 1.053 35 T HN 0.372 nan 8.240 nan 0.000 0.533 36 D N 1.549 121.893 120.400 -0.095 0.000 2.423 36 D HA 0.213 4.853 4.640 0.000 0.000 0.208 36 D C 0.614 176.820 176.300 -0.157 0.000 1.068 36 D CA 0.444 54.382 54.000 -0.104 0.000 0.860 36 D CB 1.542 42.321 40.800 -0.035 0.000 0.992 36 D HN 0.511 nan 8.370 nan 0.000 0.504 37 V N -1.664 118.139 119.914 -0.184 0.000 3.012 37 V HA 0.505 4.625 4.120 0.000 0.000 0.307 37 V C -0.817 175.136 176.094 -0.235 0.000 1.166 37 V CA -1.223 60.970 62.300 -0.179 0.000 0.974 37 V CB 1.441 33.248 31.823 -0.027 0.000 1.040 37 V HN -0.262 nan 8.190 nan 0.000 0.428 38 F N 0.825 120.783 119.950 0.014 0.000 2.399 38 F HA 0.689 5.216 4.527 0.000 0.000 0.342 38 F C 1.003 176.803 175.800 0.000 0.000 1.106 38 F CA 0.222 58.219 58.000 -0.004 0.000 1.196 38 F CB 1.578 40.565 39.000 -0.022 0.000 1.163 38 F HN 0.618 nan 8.300 nan 0.000 0.547 39 T N 2.585 117.248 114.554 0.183 0.000 3.050 39 T HA 0.709 5.059 4.350 0.000 0.000 0.310 39 T C -0.846 173.889 174.700 0.060 0.000 0.978 39 T CA -0.541 61.626 62.100 0.111 0.000 1.013 39 T CB 0.881 69.816 68.868 0.111 0.000 1.000 39 T HN 0.780 nan 8.240 nan 0.000 0.447 40 A N 2.697 125.546 122.820 0.048 0.000 2.435 40 A HA 0.804 5.124 4.320 0.000 0.000 0.296 40 A C -0.699 176.962 177.584 0.128 0.000 1.147 40 A CA -0.665 51.380 52.037 0.014 0.000 0.775 40 A CB 0.704 19.601 19.000 -0.172 0.000 1.340 40 A HN 0.722 nan 8.150 nan 0.000 0.427 41 D N -0.274 120.266 120.400 0.232 0.000 2.746 41 D HA -0.096 4.544 4.640 0.000 0.000 0.241 41 D C -2.417 173.935 176.300 0.088 0.000 1.140 41 D CA 1.025 54.956 54.000 -0.115 0.000 0.707 41 D CB -1.578 39.062 40.800 -0.266 0.000 1.034 41 D HN 0.387 nan 8.370 nan 0.000 0.423 42 P HA 0.410 nan 4.420 nan 0.000 0.271 42 P C -0.724 176.659 177.300 0.138 0.000 1.218 42 P CA -0.165 62.998 63.100 0.105 0.000 0.780 42 P CB 1.339 33.022 31.700 -0.028 0.000 0.901 43 A N 1.424 124.374 122.820 0.217 0.000 2.515 43 A HA 0.804 5.124 4.320 0.000 0.000 0.298 43 A C -1.189 176.601 177.584 0.342 0.000 1.059 43 A CA -0.487 51.731 52.037 0.302 0.000 0.698 43 A CB 1.785 21.030 19.000 0.407 0.000 1.289 43 A HN 0.629 nan 8.150 nan 0.000 0.404 44 A N 1.044 124.087 122.820 0.373 0.000 2.566 44 A HA 0.925 5.245 4.320 0.000 0.000 0.292 44 A C -1.150 176.698 177.584 0.439 0.000 1.112 44 A CA -0.268 51.987 52.037 0.363 0.000 0.707 44 A CB 1.389 20.502 19.000 0.188 0.000 1.302 44 A HN 2.319 nan 8.150 nan 0.000 0.409 45 L N -0.762 120.707 121.223 0.410 0.000 2.591 45 L HA 0.759 5.099 4.340 0.000 0.000 0.257 45 L C -1.607 175.503 176.870 0.401 0.000 0.935 45 L CA -0.936 54.149 54.840 0.407 0.000 0.873 45 L CB 1.209 43.516 42.059 0.412 0.000 1.397 45 L HN 0.509 nan 8.230 nan 0.000 0.414 46 V N 1.612 121.755 119.914 0.380 0.000 2.785 46 V HA 0.514 4.634 4.120 0.000 0.000 0.300 46 V C -0.607 175.776 176.094 0.481 0.000 1.062 46 V CA -0.092 62.447 62.300 0.397 0.000 1.029 46 V CB 1.098 33.168 31.823 0.412 0.000 1.024 46 V HN 0.958 nan 8.190 nan 0.000 0.477 47 H N 2.296 121.589 119.070 0.372 0.000 3.278 47 H HA 0.308 4.864 4.556 0.000 0.000 0.326 47 H C -0.294 175.214 175.328 0.300 0.000 1.113 47 H CA -0.947 55.305 56.048 0.340 0.000 1.553 47 H CB 0.450 30.441 29.762 0.383 0.000 1.997 47 H HN 0.667 nan 8.280 nan 0.000 0.456 48 K N 4.118 124.395 120.400 -0.206 0.000 3.148 48 K HA -0.203 4.117 4.320 0.000 0.000 0.267 48 K C 0.975 177.583 176.600 0.013 0.000 0.996 48 K CA 1.060 57.243 56.287 -0.172 0.000 0.737 48 K CB -1.557 30.732 32.500 -0.353 0.000 1.308 48 K HN 1.237 nan 8.250 nan 0.000 0.470 49 G N -0.375 108.495 108.800 0.117 0.000 2.184 49 G HA2 -0.364 3.597 3.960 0.000 0.000 0.264 49 G HA3 -0.364 3.597 3.960 0.000 0.000 0.264 49 G C -0.004 175.049 174.900 0.255 0.000 0.975 49 G CA 0.664 45.872 45.100 0.179 0.000 0.642 49 G HN 0.405 nan 8.290 nan 0.000 0.536 50 R N -0.466 120.152 120.500 0.196 0.000 2.589 50 R HA 0.581 4.921 4.340 0.000 0.000 0.293 50 R C -0.252 176.020 176.300 -0.047 0.000 0.963 50 R CA -0.744 55.362 56.100 0.011 0.000 0.905 50 R CB 2.219 32.462 30.300 -0.096 0.000 1.144 50 R HN 0.072 nan 8.270 nan 0.000 0.459 51 V N 3.855 123.547 119.914 -0.370 0.000 2.407 51 V HA 0.270 4.390 4.120 0.000 0.000 0.278 51 V C -0.796 175.148 176.094 -0.251 0.000 1.037 51 V CA -0.537 61.574 62.300 -0.315 0.000 0.900 51 V CB 0.597 32.053 31.823 -0.611 0.000 0.983 51 V HN 0.586 nan 8.190 nan 0.000 0.459 52 Y N 4.615 124.942 120.300 0.046 0.000 2.352 52 Y HA 0.642 5.192 4.550 0.000 0.000 0.339 52 Y C -0.078 175.756 175.900 -0.111 0.000 0.992 52 Y CA -0.508 57.558 58.100 -0.057 0.000 1.100 52 Y CB 1.851 40.220 38.460 -0.152 0.000 1.192 52 Y HN 0.489 nan 8.280 nan 0.000 0.458 53 L N 4.589 125.764 121.223 -0.079 0.000 2.333 53 L HA 0.559 4.899 4.340 0.000 0.000 0.280 53 L C -1.668 175.033 176.870 -0.281 0.000 1.004 53 L CA -0.715 54.079 54.840 -0.076 0.000 0.820 53 L CB 1.002 43.028 42.059 -0.056 0.000 1.247 53 L HN 0.618 nan 8.230 nan 0.000 0.416 54 Y N 3.555 123.918 120.300 0.105 0.000 2.364 54 Y HA 0.789 5.339 4.550 0.000 0.000 0.340 54 Y C 0.139 176.188 175.900 0.248 0.000 0.975 54 Y CA -0.647 57.525 58.100 0.119 0.000 1.089 54 Y CB 2.121 40.502 38.460 -0.132 0.000 1.192 54 Y HN 0.587 nan 8.280 nan 0.000 0.454 55 A N 1.324 124.445 122.820 0.502 0.000 2.574 55 A HA 0.760 5.080 4.320 0.000 0.000 0.297 55 A C -0.475 177.391 177.584 0.470 0.000 1.062 55 A CA -0.439 51.847 52.037 0.416 0.000 0.686 55 A CB 0.920 20.073 19.000 0.255 0.000 1.285 55 A HN 0.909 nan 8.150 nan 0.000 0.403 56 G N 0.227 109.225 108.800 0.330 0.000 2.476 56 G HA2 0.519 4.479 3.960 0.000 0.000 0.269 56 G HA3 0.519 4.479 3.960 0.000 0.000 0.269 56 G C -0.085 174.839 174.900 0.039 0.000 1.195 56 G CA -0.517 44.614 45.100 0.052 0.000 0.843 56 G HN 0.814 nan 8.290 nan 0.000 0.545 57 R N 1.498 121.983 120.500 -0.025 0.000 2.255 57 R HA 0.155 4.495 4.340 0.000 0.000 0.326 57 R C -1.173 175.141 176.300 0.022 0.000 0.986 57 R CA -0.636 55.482 56.100 0.029 0.000 0.847 57 R CB 0.735 31.051 30.300 0.026 0.000 1.111 57 R HN 0.386 nan 8.270 nan 0.000 0.452 58 D N 3.883 124.331 120.400 0.080 0.000 2.336 58 D HA 0.040 4.680 4.640 0.000 0.000 0.249 58 D C -0.041 176.319 176.300 0.100 0.000 1.213 58 D CA 0.378 54.420 54.000 0.071 0.000 0.870 58 D CB 1.199 42.027 40.800 0.047 0.000 1.076 58 D HN 0.585 nan 8.370 nan 0.000 0.483 59 E N 0.826 121.059 120.200 0.054 0.000 2.499 59 E HA 0.209 4.559 4.350 0.000 0.000 0.199 59 E C 0.099 176.717 176.600 0.029 0.000 1.016 59 E CA -0.392 56.041 56.400 0.056 0.000 0.933 59 E CB 0.911 30.630 29.700 0.032 0.000 1.050 59 E HN 0.351 nan 8.360 nan 0.000 0.462 60 A N 2.713 125.532 122.820 -0.003 0.000 2.440 60 A HA 0.177 4.497 4.320 0.000 0.000 0.251 60 A C -1.328 176.239 177.584 -0.029 0.000 1.089 60 A CA -1.055 50.964 52.037 -0.030 0.000 0.779 60 A CB 0.161 19.124 19.000 -0.060 0.000 1.022 60 A HN -0.026 nan 8.150 nan 0.000 0.492 61 P HA -0.001 nan 4.420 nan 0.000 0.229 61 P C -0.333 176.955 177.300 -0.020 0.000 1.160 61 P CA 1.368 64.466 63.100 -0.003 0.000 0.777 61 P CB -0.095 31.607 31.700 0.004 0.000 0.814 62 D N -2.712 117.671 120.400 -0.030 0.000 2.768 62 D HA 0.135 4.775 4.640 0.000 0.000 0.327 62 D C -0.313 175.989 176.300 0.003 0.000 1.302 62 D CA -0.758 53.224 54.000 -0.030 0.000 0.897 62 D CB -0.490 40.305 40.800 -0.008 0.000 1.420 62 D HN -0.368 nan 8.370 nan 0.000 0.494 63 N N -1.116 117.579 118.700 -0.008 0.000 2.451 63 N HA 0.199 4.939 4.740 0.000 0.000 0.264 63 N C -0.304 175.263 175.510 0.094 0.000 1.167 63 N CA 0.060 53.104 53.050 -0.011 0.000 0.898 63 N CB 0.863 39.240 38.487 -0.183 0.000 1.176 63 N HN 0.424 nan 8.380 nan 0.000 0.507 64 T N -1.684 112.989 114.554 0.198 0.000 3.009 64 T HA 0.069 4.419 4.350 0.000 0.000 0.267 64 T C 1.439 176.219 174.700 0.133 0.000 0.942 64 T CA 0.403 62.582 62.100 0.132 0.000 0.883 64 T CB 0.748 69.645 68.868 0.049 0.000 1.192 64 T HN 0.355 nan 8.240 nan 0.000 0.524 65 T N -0.740 113.865 114.554 0.085 0.000 3.518 65 T HA 0.571 4.921 4.350 0.000 0.000 0.211 65 T C -0.366 174.200 174.700 -0.223 0.000 0.940 65 T CA -0.139 61.945 62.100 -0.026 0.000 1.307 65 T CB 0.521 69.365 68.868 -0.041 0.000 1.392 65 T HN 0.079 nan 8.240 nan 0.000 0.382 66 F N -0.022 119.408 119.950 -0.867 0.000 2.773 66 F HA 0.573 5.100 4.527 0.000 0.000 0.314 66 F C -1.843 173.287 175.800 -1.116 0.000 1.160 66 F CA -2.864 54.368 58.000 -1.280 0.000 0.920 66 F CB 0.917 39.654 39.000 -0.438 0.000 1.323 66 F HN 0.216 nan 8.300 nan 0.000 0.457 67 F N 3.026 122.137 119.950 -1.398 0.000 2.623 67 F HA 0.375 4.902 4.527 0.000 0.000 0.383 67 F C 0.431 176.086 175.800 -0.242 0.000 1.077 67 F CA 0.376 57.984 58.000 -0.653 0.000 1.268 67 F CB -0.323 38.283 39.000 -0.656 0.000 1.053 67 F HN 0.148 nan 8.300 nan 0.000 0.571 71 E N -0.130 119.862 120.200 -0.345 0.000 2.367 71 E HA 0.349 4.699 4.350 0.000 0.000 0.273 71 E C -1.099 175.318 176.600 -0.305 0.000 0.903 71 E CA -0.792 55.449 56.400 -0.265 0.000 0.764 71 E CB 1.868 31.534 29.700 -0.056 0.000 1.252 71 E HN -0.054 nan 8.360 nan 0.000 0.446 72 W N 1.914 123.250 121.300 0.061 0.000 2.516 72 W HA 0.496 5.156 4.660 0.000 0.000 0.343 72 W C -0.223 176.438 176.519 0.238 0.000 1.094 72 W CA -0.856 56.611 57.345 0.203 0.000 1.250 72 W CB 1.455 31.131 29.460 0.360 0.000 1.308 72 W HN 0.327 nan 8.180 nan 0.000 0.588 73 L N 1.777 123.271 121.223 0.451 0.000 2.330 73 L HA 0.632 4.972 4.340 0.000 0.000 0.271 73 L C -0.313 176.635 176.870 0.130 0.000 1.013 73 L CA -1.216 53.736 54.840 0.187 0.000 0.816 73 L CB 1.760 43.838 42.059 0.032 0.000 1.287 73 L HN -0.027 nan 8.230 nan 0.000 0.435 74 V N 1.309 121.146 119.914 -0.128 0.000 2.555 74 V HA 0.506 4.626 4.120 0.000 0.000 0.302 74 V C -1.119 174.706 176.094 -0.449 0.000 1.038 74 V CA -0.703 61.453 62.300 -0.240 0.000 0.887 74 V CB 1.698 33.433 31.823 -0.146 0.000 0.991 74 V HN 0.464 nan 8.190 nan 0.000 0.434 75 Y N 1.293 121.536 120.300 -0.095 0.000 2.576 75 Y HA 0.767 5.317 4.550 0.000 0.000 0.346 75 Y C 0.320 176.328 175.900 0.179 0.000 1.018 75 Y CA -0.648 57.490 58.100 0.064 0.000 1.050 75 Y CB 2.552 40.923 38.460 -0.147 0.000 1.280 75 Y HN 0.735 nan 8.280 nan 0.000 0.474 76 S N 0.271 116.226 115.700 0.426 0.000 2.556 76 S HA 0.862 5.332 4.470 0.000 0.000 0.271 76 S C -1.148 173.339 174.600 -0.188 0.000 1.135 76 S CA -0.711 57.471 58.200 -0.029 0.000 0.858 76 S CB 2.041 65.025 63.200 -0.361 0.000 1.114 76 S HN 0.679 nan 8.310 nan 0.000 0.468 77 S N -0.038 115.313 115.700 -0.581 0.000 2.537 77 S HA 0.482 4.952 4.470 0.000 0.000 0.271 77 S C -0.702 173.551 174.600 -0.578 0.000 1.148 77 S CA -0.549 57.164 58.200 -0.811 0.000 0.868 77 S CB 1.643 63.739 63.200 -1.840 0.000 1.115 77 S HN 0.719 nan 8.310 nan 0.000 0.461 78 D N 1.601 121.770 120.400 -0.385 0.000 2.146 78 D HA 0.096 4.736 4.640 0.000 0.000 0.209 78 D C 0.335 176.615 176.300 -0.033 0.000 0.973 78 D CA 1.394 55.309 54.000 -0.142 0.000 0.860 78 D CB -0.186 40.557 40.800 -0.094 0.000 1.015 78 D HN 0.768 nan 8.370 nan 0.000 0.465 82 N N -0.381 118.112 118.700 -0.345 0.000 2.392 82 N HA 0.513 5.253 4.740 0.000 0.000 0.283 82 N C -1.812 173.444 175.510 -0.423 0.000 1.003 82 N CA 0.006 52.933 53.050 -0.205 0.000 0.892 82 N CB 1.214 39.624 38.487 -0.129 0.000 1.193 82 N HN 0.419 nan 8.380 nan 0.000 0.487 83 W N 0.753 122.072 121.300 0.031 0.000 2.656 83 W HA 0.326 4.986 4.660 0.000 0.000 0.327 83 W C 0.421 176.990 176.519 0.083 0.000 1.041 83 W CA -0.672 56.731 57.345 0.097 0.000 1.229 83 W CB 1.320 30.955 29.460 0.292 0.000 1.397 83 W HN 0.309 nan 8.180 nan 0.000 0.479 84 E N 1.743 122.067 120.200 0.207 0.000 2.249 84 E HA 0.593 4.944 4.350 0.000 0.000 0.280 84 E C -0.610 175.993 176.600 0.006 0.000 1.016 84 E CA -0.477 55.939 56.400 0.026 0.000 0.830 84 E CB 1.113 30.731 29.700 -0.136 0.000 1.081 84 E HN 0.524 nan 8.360 nan 0.000 0.395 85 A N 5.135 127.881 122.820 -0.123 0.000 2.252 85 A HA 0.213 4.533 4.320 0.000 0.000 0.309 85 A C -0.047 177.296 177.584 -0.403 0.000 1.285 85 A CA -0.446 51.427 52.037 -0.274 0.000 0.900 85 A CB 0.233 19.150 19.000 -0.139 0.000 1.157 85 A HN 0.807 nan 8.150 nan 0.000 0.536 86 H N 2.774 121.656 119.070 -0.313 0.000 2.553 86 H HA 0.237 4.793 4.556 0.000 0.000 0.265 86 H C 1.479 176.715 175.328 -0.154 0.000 0.964 86 H CA 0.840 56.787 56.048 -0.169 0.000 1.156 86 H CB 0.434 30.139 29.762 -0.095 0.000 1.411 86 H HN 1.148 nan 8.280 nan 0.000 0.558 87 G N 1.774 110.479 108.800 -0.158 0.000 2.741 87 G HA2 -0.225 3.736 3.960 0.000 0.000 0.222 87 G HA3 -0.225 3.736 3.960 0.000 0.000 0.222 87 G C -2.610 172.281 174.900 -0.016 0.000 1.364 87 G CA -1.093 43.951 45.100 -0.094 0.000 0.866 87 G HN 0.061 nan 8.290 nan 0.000 0.555 88 P HA 0.261 nan 4.420 nan 0.000 0.261 88 P C 0.990 178.406 177.300 0.193 0.000 1.183 88 P CA 1.128 64.298 63.100 0.116 0.000 0.761 88 P CB 0.528 32.277 31.700 0.080 0.000 0.785 89 G N 2.202 111.206 108.800 0.340 0.000 2.796 89 G HA2 0.309 4.269 3.960 0.000 0.000 0.210 89 G HA3 0.309 4.269 3.960 0.000 0.000 0.210 89 G C -0.228 174.922 174.900 0.417 0.000 1.146 89 G CA 0.388 45.780 45.100 0.487 0.000 0.779 89 G HN 0.481 nan 8.290 nan 0.000 0.535 90 L N -0.978 120.383 121.223 0.231 0.000 2.789 90 L HA 0.641 4.981 4.340 0.000 0.000 0.258 90 L C -1.709 175.281 176.870 0.200 0.000 0.966 90 L CA -0.963 53.895 54.840 0.031 0.000 0.916 90 L CB 1.639 43.340 42.059 -0.598 0.000 1.475 90 L HN 0.042 nan 8.230 nan 0.000 0.418 91 R N 1.789 122.368 120.500 0.132 0.000 2.744 91 R HA 0.788 5.128 4.340 0.000 0.000 0.279 91 R C 0.537 176.949 176.300 0.187 0.000 0.977 91 R CA -0.157 56.006 56.100 0.105 0.000 0.906 91 R CB 1.935 32.236 30.300 0.002 0.000 1.197 91 R HN 0.838 nan 8.270 nan 0.000 0.463 92 A N 2.016 124.896 122.820 0.100 0.000 1.908 92 A HA -0.172 4.148 4.320 0.000 0.000 0.218 92 A C 1.422 179.051 177.584 0.074 0.000 1.181 92 A CA 1.376 53.511 52.037 0.163 0.000 0.627 92 A CB -0.221 18.747 19.000 -0.053 0.000 0.818 92 A HN 0.544 nan 8.150 nan 0.000 0.445 93 K N 0.206 120.584 120.400 -0.036 0.000 2.281 93 K HA -0.143 4.177 4.320 0.000 0.000 0.203 93 K C 0.933 177.455 176.600 -0.130 0.000 1.046 93 K CA 1.157 57.391 56.287 -0.088 0.000 0.938 93 K CB -0.483 31.970 32.500 -0.078 0.000 0.737 93 K HN 0.455 nan 8.250 nan 0.000 0.458 94 D N 0.147 120.453 120.400 -0.157 0.000 2.311 94 D HA -0.098 4.542 4.640 0.000 0.000 0.212 94 D C -0.062 175.926 176.300 -0.520 0.000 0.972 94 D CA 0.767 54.579 54.000 -0.314 0.000 0.887 94 D CB -0.143 40.430 40.800 -0.377 0.000 0.915 94 D HN 0.090 nan 8.370 nan 0.000 0.497 95 F N 0.268 120.011 119.950 -0.346 0.000 2.361 95 F HA 0.152 4.679 4.527 0.000 0.000 0.364 95 F C 1.827 177.207 175.800 -0.701 0.000 1.120 95 F CA -0.603 57.004 58.000 -0.655 0.000 1.102 95 F CB 1.345 39.676 39.000 -1.114 0.000 1.183 95 F HN -0.261 nan 8.300 nan 0.000 0.476 96 T N -1.121 113.230 114.554 -0.339 0.000 2.995 96 T HA -0.160 4.190 4.350 0.000 0.000 0.269 96 T C 1.357 175.976 174.700 -0.134 0.000 1.091 96 T CA 0.598 62.600 62.100 -0.163 0.000 1.128 96 T CB -0.220 68.640 68.868 -0.014 0.000 0.891 96 T HN 0.775 nan 8.240 nan 0.000 0.492 97 W N 1.757 123.028 121.300 -0.049 0.000 3.256 97 W HA 0.709 5.369 4.660 0.000 0.000 0.269 97 W C 0.204 176.503 176.519 -0.366 0.000 1.310 97 W CA -0.875 56.348 57.345 -0.204 0.000 1.673 97 W CB -0.552 28.770 29.460 -0.229 0.000 1.115 97 W HN 0.276 nan 8.180 nan 0.000 0.686 98 A N 2.016 124.499 122.820 -0.562 0.000 2.303 98 A HA 0.327 4.647 4.320 0.000 0.000 0.317 98 A C 1.083 178.517 177.584 -0.250 0.000 1.149 98 A CA -0.501 51.256 52.037 -0.466 0.000 0.822 98 A CB 1.459 20.097 19.000 -0.604 0.000 1.131 98 A HN 0.167 nan 8.150 nan 0.000 0.493 99 K N 0.869 121.150 120.400 -0.198 0.000 2.137 99 K HA 0.298 4.618 4.320 0.000 0.000 0.202 99 K C 0.902 177.415 176.600 -0.144 0.000 1.052 99 K CA 1.206 57.406 56.287 -0.145 0.000 0.961 99 K CB 0.080 32.496 32.500 -0.141 0.000 0.741 99 K HN 1.058 nan 8.250 nan 0.000 0.452 100 G N -0.408 108.287 108.800 -0.176 0.000 2.404 100 G HA2 0.046 4.006 3.960 0.000 0.000 0.253 100 G HA3 0.046 4.006 3.960 0.000 0.000 0.253 100 G C -1.653 173.143 174.900 -0.174 0.000 1.253 100 G CA -0.327 44.685 45.100 -0.146 0.000 0.917 100 G HN 0.173 nan 8.290 nan 0.000 0.480 101 D N -0.413 119.907 120.400 -0.134 0.000 3.515 101 D HA -0.033 4.607 4.640 0.000 0.000 0.247 101 D C 0.599 176.834 176.300 -0.108 0.000 1.084 101 D CA 1.121 55.034 54.000 -0.145 0.000 1.030 101 D CB -1.129 39.456 40.800 -0.359 0.000 0.946 101 D HN 1.485 nan 8.370 nan 0.000 0.420 102 A N 1.932 124.676 122.820 -0.127 0.000 2.981 102 A HA 0.259 4.579 4.320 0.000 0.000 0.280 102 A C 0.470 178.061 177.584 0.012 0.000 1.743 102 A CA -0.165 51.589 52.037 -0.472 0.000 1.430 102 A CB -0.025 18.148 19.000 -1.377 0.000 1.085 102 A HN 0.349 nan 8.150 nan 0.000 0.597 103 W N 0.943 122.327 121.300 0.140 0.000 1.971 103 W HA 0.569 5.229 4.660 0.000 0.000 0.476 103 W C 0.958 177.724 176.519 0.412 0.000 1.983 103 W CA -0.795 56.651 57.345 0.168 0.000 2.229 103 W CB -0.009 29.524 29.460 0.122 0.000 1.624 103 W HN 0.648 nan 8.180 nan 0.000 0.751 104 A N 1.293 124.393 122.820 0.467 0.000 2.520 104 A HA 0.443 4.763 4.320 0.000 0.000 0.235 104 A C 0.044 177.922 177.584 0.489 0.000 1.065 104 A CA 0.717 52.981 52.037 0.379 0.000 0.764 104 A CB -0.354 18.793 19.000 0.245 0.000 1.002 104 A HN 0.625 nan 8.150 nan 0.000 0.502 105 S N 0.896 116.876 115.700 0.466 0.000 2.625 105 S HA 0.733 5.203 4.470 0.000 0.000 0.271 105 S C -0.993 173.854 174.600 0.411 0.000 1.161 105 S CA -0.655 57.782 58.200 0.396 0.000 0.820 105 S CB 1.562 64.874 63.200 0.186 0.000 1.137 105 S HN 1.110 nan 8.310 nan 0.000 0.470 106 Q N 0.263 120.294 119.800 0.385 0.000 2.435 106 Q HA 0.679 5.019 4.340 0.000 0.000 0.282 106 Q C -2.242 173.808 176.000 0.083 0.000 1.020 106 Q CA -0.837 55.127 55.803 0.267 0.000 0.820 106 Q CB 2.343 31.285 28.738 0.338 0.000 1.436 106 Q HN 0.748 nan 8.270 nan 0.000 0.395 107 V N 3.740 123.539 119.914 -0.191 0.000 2.540 107 V HA 0.637 4.757 4.120 0.000 0.000 0.302 107 V C -0.586 175.521 176.094 0.022 0.000 1.035 107 V CA -0.610 61.469 62.300 -0.368 0.000 0.873 107 V CB 1.668 32.743 31.823 -1.246 0.000 0.992 107 V HN 0.765 nan 8.190 nan 0.000 0.428 108 I N 2.574 123.252 120.570 0.180 0.000 2.828 108 I HA 0.540 4.710 4.170 0.000 0.000 0.302 108 I C -0.475 175.759 176.117 0.197 0.000 1.101 108 I CA -0.478 60.960 61.300 0.231 0.000 1.031 108 I CB 2.540 40.687 38.000 0.245 0.000 1.231 108 I HN 0.783 nan 8.210 nan 0.000 0.427 109 E N 5.698 125.938 120.200 0.068 0.000 2.175 109 E HA 0.493 4.843 4.350 0.000 0.000 0.278 109 E C -1.098 175.452 176.600 -0.083 0.000 0.969 109 E CA -0.746 55.506 56.400 -0.246 0.000 0.796 109 E CB 1.212 30.701 29.700 -0.352 0.000 1.104 109 E HN 0.435 nan 8.360 nan 0.000 0.395 110 R N 3.649 124.109 120.500 -0.066 0.000 2.531 110 R HA 0.200 4.540 4.340 0.000 0.000 0.293 110 R C -1.314 174.995 176.300 0.015 0.000 1.124 110 R CA -0.214 55.901 56.100 0.025 0.000 0.945 110 R CB 0.142 30.498 30.300 0.093 0.000 1.195 110 R HN 0.825 nan 8.270 nan 0.000 0.433 111 N N 3.663 122.347 118.700 -0.027 0.000 2.642 111 N HA -0.242 4.498 4.740 0.000 0.000 0.269 111 N C 0.454 175.933 175.510 -0.052 0.000 1.073 111 N CA 0.748 53.786 53.050 -0.020 0.000 0.748 111 N CB -0.511 37.983 38.487 0.012 0.000 0.894 111 N HN 1.098 nan 8.380 nan 0.000 0.548 112 G N -0.748 107.984 108.800 -0.114 0.000 2.220 112 G HA2 -0.382 3.578 3.960 0.000 0.000 0.269 112 G HA3 -0.382 3.578 3.960 0.000 0.000 0.269 112 G C 0.102 174.870 174.900 -0.220 0.000 0.977 112 G CA 1.184 46.207 45.100 -0.128 0.000 0.634 112 G HN 0.536 nan 8.290 nan 0.000 0.539 113 K N -1.022 119.197 120.400 -0.301 0.000 2.295 113 K HA 0.749 5.069 4.320 0.000 0.000 0.239 113 K C -1.157 175.037 176.600 -0.676 0.000 0.991 113 K CA -0.878 55.177 56.287 -0.386 0.000 0.845 113 K CB 1.302 33.593 32.500 -0.348 0.000 1.197 113 K HN 0.022 nan 8.250 nan 0.000 0.441 114 F N 1.294 120.996 119.950 -0.413 0.000 2.507 114 F HA 0.336 4.863 4.527 0.000 0.000 0.328 114 F C -0.845 174.792 175.800 -0.272 0.000 1.136 114 F CA -0.717 57.147 58.000 -0.228 0.000 0.930 114 F CB 1.037 39.984 39.000 -0.087 0.000 1.166 114 F HN 0.324 nan 8.300 nan 0.000 0.436 115 Y N 2.131 122.532 120.300 0.169 0.000 2.330 115 Y HA 0.314 4.864 4.550 0.000 0.000 0.336 115 Y C -0.743 175.085 175.900 -0.120 0.000 1.036 115 Y CA -0.962 57.125 58.100 -0.021 0.000 1.125 115 Y CB 1.354 39.725 38.460 -0.148 0.000 1.194 115 Y HN 0.541 nan 8.280 nan 0.000 0.469 116 W N 6.128 127.229 121.300 -0.332 0.000 2.393 116 W HA 0.400 5.060 4.660 0.000 0.000 0.315 116 W C -1.901 174.358 176.519 -0.434 0.000 1.009 116 W CA -1.981 55.096 57.345 -0.447 0.000 1.313 116 W CB 0.389 29.404 29.460 -0.742 0.000 1.269 116 W HN 0.495 nan 8.180 nan 0.000 0.420 117 Y N 4.980 125.447 120.300 0.278 0.000 2.313 117 Y HA 0.412 4.962 4.550 0.000 0.000 0.332 117 Y C 0.815 176.752 175.900 0.062 0.000 1.071 117 Y CA -0.627 57.560 58.100 0.145 0.000 1.169 117 Y CB 0.836 39.384 38.460 0.147 0.000 1.192 117 Y HN 0.184 nan 8.280 nan 0.000 0.487 118 V N -0.650 119.283 119.914 0.032 0.000 3.046 118 V HA 0.737 4.857 4.120 0.000 0.000 0.316 118 V C -0.337 175.839 176.094 0.136 0.000 1.104 118 V CA -0.842 61.413 62.300 -0.074 0.000 1.006 118 V CB 1.926 33.448 31.823 -0.502 0.000 1.058 118 V HN 0.684 nan 8.190 nan 0.000 0.440 119 T N 2.740 117.488 114.554 0.323 0.000 2.794 119 T HA 0.752 5.102 4.350 0.000 0.000 0.280 119 T C -0.233 174.682 174.700 0.359 0.000 0.987 119 T CA -0.233 62.097 62.100 0.383 0.000 0.993 119 T CB 1.114 70.299 68.868 0.529 0.000 0.939 119 T HN 1.410 nan 8.240 nan 0.000 0.449 120 V N 1.002 121.056 119.914 0.232 0.000 3.159 120 V HA 0.680 4.800 4.120 0.000 0.000 0.308 120 V C -0.567 175.503 176.094 -0.041 0.000 1.190 120 V CA -1.611 60.720 62.300 0.052 0.000 1.037 120 V CB 2.104 33.836 31.823 -0.151 0.000 1.060 120 V HN 0.776 nan 8.190 nan 0.000 0.437 121 R N 1.375 121.654 120.500 -0.370 0.000 2.221 121 R HA 0.327 4.667 4.340 0.000 0.000 0.327 121 R C -0.254 175.894 176.300 -0.254 0.000 1.033 121 R CA -0.520 55.169 56.100 -0.685 0.000 0.887 121 R CB 0.262 30.029 30.300 -0.888 0.000 1.057 121 R HN 1.020 nan 8.270 nan 0.000 0.455 122 H N 2.366 121.338 119.070 -0.164 0.000 2.679 122 H HA -0.009 4.547 4.556 0.000 0.000 0.369 122 H C -0.249 175.073 175.328 -0.009 0.000 1.178 122 H CA 0.116 56.196 56.048 0.053 0.000 1.419 122 H CB 0.928 30.746 29.762 0.094 0.000 1.458 122 H HN 0.735 nan 8.280 nan 0.000 0.605 123 D N 1.336 121.800 120.400 0.106 0.000 2.393 123 D HA -0.075 4.565 4.640 0.000 0.000 0.246 123 D C 0.636 177.082 176.300 0.245 0.000 1.275 123 D CA -0.379 53.702 54.000 0.134 0.000 0.979 123 D CB 0.400 41.237 40.800 0.061 0.000 1.101 123 D HN 0.354 nan 8.370 nan 0.000 0.505 124 D N -0.996 119.478 120.400 0.122 0.000 2.221 124 D HA -0.122 4.518 4.640 0.000 0.000 0.204 124 D C 1.845 178.194 176.300 0.082 0.000 0.982 124 D CA 1.372 55.420 54.000 0.081 0.000 0.857 124 D CB -0.587 40.240 40.800 0.046 0.000 0.934 124 D HN 0.487 nan 8.370 nan 0.000 0.475 125 T N 0.970 115.600 114.554 0.127 0.000 2.653 125 T HA -0.161 4.190 4.350 0.000 0.000 0.268 125 T C 0.970 175.657 174.700 -0.022 0.000 1.035 125 T CA 1.232 63.383 62.100 0.086 0.000 1.154 125 T CB 0.053 69.019 68.868 0.163 0.000 0.862 125 T HN 0.153 nan 8.240 nan 0.000 0.441 126 K N 1.497 121.813 120.400 -0.139 0.000 2.753 126 K HA 0.326 4.646 4.320 0.000 0.000 0.185 126 K C -3.177 173.278 176.600 -0.242 0.000 1.071 126 K CA -1.749 54.337 56.287 -0.334 0.000 0.999 126 K CB 1.614 33.696 32.500 -0.696 0.000 1.244 126 K HN 0.175 nan 8.250 nan 0.000 0.594 127 P HA 0.051 nan 4.420 nan 0.000 0.265 127 P C 0.494 177.795 177.300 0.002 0.000 1.187 127 P CA 0.929 64.025 63.100 -0.007 0.000 0.766 127 P CB 0.682 32.387 31.700 0.007 0.000 0.820 128 G N 1.389 110.195 108.800 0.011 0.000 2.525 128 G HA2 -0.108 3.852 3.960 0.000 0.000 0.685 128 G HA3 -0.108 3.852 3.960 0.000 0.000 0.685 128 G C -1.115 173.807 174.900 0.036 0.000 1.290 128 G CA -1.087 44.048 45.100 0.060 0.000 0.915 128 G HN 0.272 nan 8.290 nan 0.000 0.548 129 F N 1.200 121.232 119.950 0.137 0.000 2.495 129 F HA 0.550 5.077 4.527 0.000 0.000 0.365 129 F C 1.202 177.097 175.800 0.158 0.000 1.090 129 F CA 1.129 59.208 58.000 0.131 0.000 1.235 129 F CB 1.350 40.440 39.000 0.150 0.000 1.119 129 F HN 0.866 nan 8.300 nan 0.000 0.562 130 A N 4.490 127.505 122.820 0.324 0.000 2.346 130 A HA 0.865 5.185 4.320 0.000 0.000 0.313 130 A C -0.873 176.850 177.584 0.233 0.000 1.140 130 A CA -0.757 51.436 52.037 0.260 0.000 0.826 130 A CB 1.100 20.320 19.000 0.366 0.000 1.332 130 A HN 0.669 nan 8.150 nan 0.000 0.457 131 I N 0.343 120.972 120.570 0.099 0.000 2.474 131 I HA 0.571 4.741 4.170 0.000 0.000 0.294 131 I C 0.569 176.729 176.117 0.073 0.000 1.005 131 I CA -0.433 60.907 61.300 0.067 0.000 1.113 131 I CB 2.203 40.157 38.000 -0.076 0.000 1.289 131 I HN 0.767 nan 8.210 nan 0.000 0.436 132 G N 3.966 112.813 108.800 0.079 0.000 2.600 132 G HA2 0.656 4.616 3.960 0.000 0.000 0.303 132 G HA3 0.656 4.616 3.960 0.000 0.000 0.303 132 G C -1.808 173.158 174.900 0.110 0.000 1.253 132 G CA -0.541 44.616 45.100 0.095 0.000 0.974 132 G HN 0.381 nan 8.290 nan 0.000 0.483 133 V N -0.299 119.765 119.914 0.249 0.000 2.709 133 V HA 0.855 4.975 4.120 0.000 0.000 0.308 133 V C -0.383 175.889 176.094 0.297 0.000 1.062 133 V CA -0.195 62.201 62.300 0.160 0.000 0.901 133 V CB 1.453 33.310 31.823 0.056 0.000 1.003 133 V HN 1.479 nan 8.190 nan 0.000 0.425 134 A N 4.898 127.826 122.820 0.180 0.000 2.423 134 A HA 0.964 5.284 4.320 0.000 0.000 0.304 134 A C -1.253 176.464 177.584 0.222 0.000 1.104 134 A CA -0.517 51.623 52.037 0.173 0.000 0.757 134 A CB 2.165 21.196 19.000 0.051 0.000 1.313 134 A HN 1.536 nan 8.150 nan 0.000 0.423 135 V N -0.204 119.849 119.914 0.230 0.000 3.007 135 V HA 0.931 5.051 4.120 0.000 0.000 0.311 135 V C -0.008 176.080 176.094 -0.010 0.000 1.120 135 V CA 0.505 62.854 62.300 0.082 0.000 0.980 135 V CB 2.358 34.069 31.823 -0.188 0.000 1.033 135 V HN 1.835 nan 8.190 nan 0.000 0.429 136 G N 2.277 110.899 108.800 -0.296 0.000 2.698 136 G HA2 0.422 4.382 3.960 0.000 0.000 0.293 136 G HA3 0.422 4.382 3.960 0.000 0.000 0.293 136 G C -0.515 174.190 174.900 -0.324 0.000 1.437 136 G CA -0.245 44.526 45.100 -0.547 0.000 0.852 136 G HN 0.575 nan 8.290 nan 0.000 0.499 137 D N -0.371 119.882 120.400 -0.245 0.000 2.312 137 D HA 0.034 4.674 4.640 0.000 0.000 0.211 137 D C 1.591 177.881 176.300 -0.017 0.000 0.964 137 D CA 1.521 55.457 54.000 -0.105 0.000 0.877 137 D CB 0.460 41.203 40.800 -0.094 0.000 0.924 137 D HN 0.489 nan 8.370 nan 0.000 0.515 138 S N -1.117 114.460 115.700 -0.204 0.000 2.632 138 S HA 0.461 4.931 4.470 0.000 0.000 0.289 138 S C -2.400 171.588 174.600 -1.020 0.000 1.115 138 S CA -1.261 56.713 58.200 -0.377 0.000 0.889 138 S CB 2.723 65.752 63.200 -0.284 0.000 1.116 138 S HN -0.353 nan 8.310 nan 0.000 0.486 139 P HA 0.024 nan 4.420 nan 0.000 0.218 139 P C 1.177 178.098 177.300 -0.632 0.000 1.149 139 P CA 1.044 63.187 63.100 -1.596 0.000 0.817 139 P CB -0.331 30.161 31.700 -2.014 0.000 0.785 140 I N -5.691 114.582 120.570 -0.494 0.000 3.812 140 I HA 0.427 4.597 4.170 0.000 0.000 0.320 140 I C 1.075 177.135 176.117 -0.095 0.000 1.276 140 I CA 0.015 61.199 61.300 -0.192 0.000 1.164 140 I CB -0.735 37.105 38.000 -0.268 0.000 1.009 140 I HN -0.011 nan 8.210 nan 0.000 0.431 141 G N 2.211 110.769 108.800 -0.404 0.000 2.499 141 G HA2 -0.196 3.764 3.960 0.000 0.000 0.232 141 G HA3 -0.196 3.764 3.960 0.000 0.000 0.232 141 G C -2.540 172.148 174.900 -0.353 0.000 1.251 141 G CA -0.353 44.370 45.100 -0.628 0.000 0.917 141 G HN 0.298 nan 8.290 nan 0.000 0.580 142 P HA 0.473 nan 4.420 nan 0.000 0.269 142 P C -0.833 176.297 177.300 -0.283 0.000 1.217 142 P CA 0.292 63.306 63.100 -0.144 0.000 0.783 142 P CB 0.226 31.881 31.700 -0.076 0.000 0.898 143 F N 0.823 120.768 119.950 -0.007 0.000 2.482 143 F HA 0.437 4.964 4.527 0.000 0.000 0.331 143 F C 0.990 176.721 175.800 -0.115 0.000 1.115 143 F CA -0.361 57.623 58.000 -0.026 0.000 0.955 143 F CB 2.100 41.134 39.000 0.057 0.000 1.136 143 F HN 0.012 nan 8.300 nan 0.000 0.452 144 K N 1.240 121.671 120.400 0.052 0.000 2.318 144 K HA 0.196 4.516 4.320 0.000 0.000 0.249 144 K C -1.224 175.311 176.600 -0.107 0.000 0.942 144 K CA -1.207 55.035 56.287 -0.074 0.000 0.808 144 K CB 1.734 34.198 32.500 -0.059 0.000 1.189 144 K HN 0.476 nan 8.250 nan 0.000 0.428 145 D N 1.703 121.948 120.400 -0.258 0.000 2.661 145 D HA -0.094 4.546 4.640 0.000 0.000 0.244 145 D C 0.402 176.745 176.300 0.072 0.000 1.196 145 D CA 0.380 54.305 54.000 -0.124 0.000 0.881 145 D CB 0.737 41.482 40.800 -0.092 0.000 1.141 145 D HN 0.605 nan 8.370 nan 0.000 0.530 146 A N 3.901 126.816 122.820 0.160 0.000 2.251 146 A HA 0.106 4.426 4.320 0.000 0.000 0.209 146 A C 1.700 179.376 177.584 0.153 0.000 1.187 146 A CA 0.261 52.387 52.037 0.149 0.000 0.823 146 A CB 0.116 19.227 19.000 0.186 0.000 0.846 146 A HN 0.685 nan 8.150 nan 0.000 0.486 147 L N -3.286 118.050 121.223 0.189 0.000 2.885 147 L HA 0.287 4.627 4.340 0.000 0.000 0.251 147 L C 1.620 178.577 176.870 0.144 0.000 1.071 147 L CA 0.578 55.504 54.840 0.143 0.000 0.956 147 L CB 0.291 42.418 42.059 0.112 0.000 1.483 147 L HN 0.452 nan 8.230 nan 0.000 0.525 148 G N 1.579 110.530 108.800 0.251 0.000 2.155 148 G HA2 -0.287 3.673 3.960 0.000 0.000 0.257 148 G HA3 -0.287 3.673 3.960 0.000 0.000 0.257 148 G C 0.093 175.116 174.900 0.205 0.000 0.983 148 G CA 0.821 46.083 45.100 0.271 0.000 0.676 148 G HN 0.340 nan 8.290 nan 0.000 0.528 149 K N -1.074 119.332 120.400 0.010 0.000 2.575 149 K HA 0.673 4.993 4.320 0.000 0.000 0.279 149 K C 0.173 176.275 176.600 -0.831 0.000 0.969 149 K CA -0.333 55.614 56.287 -0.567 0.000 0.868 149 K CB 1.520 33.851 32.500 -0.280 0.000 1.457 149 K HN 0.840 nan 8.250 nan 0.000 0.426 150 A N 1.474 123.452 122.820 -1.402 0.000 2.483 150 A HA 0.086 4.406 4.320 0.000 0.000 0.238 150 A C 0.764 178.109 177.584 -0.398 0.000 1.070 150 A CA 0.067 51.484 52.037 -1.034 0.000 0.770 150 A CB 0.126 18.622 19.000 -0.840 0.000 1.008 150 A HN 0.691 nan 8.150 nan 0.000 0.497 151 L N 2.326 123.420 121.223 -0.215 0.000 2.162 151 L HA 0.347 4.687 4.340 0.000 0.000 0.205 151 L C 0.433 177.186 176.870 -0.195 0.000 1.086 151 L CA 1.530 56.290 54.840 -0.132 0.000 0.778 151 L CB -0.267 41.776 42.059 -0.027 0.000 0.928 151 L HN 0.624 nan 8.230 nan 0.000 0.446 152 I N -0.962 119.471 120.570 -0.228 0.000 2.647 152 I HA 0.342 4.512 4.170 0.000 0.000 0.295 152 I C -0.659 175.369 176.117 -0.149 0.000 1.078 152 I CA -0.455 60.695 61.300 -0.250 0.000 1.048 152 I CB 2.190 39.886 38.000 -0.507 0.000 1.239 152 I HN -0.194 nan 8.210 nan 0.000 0.421 153 T N 2.946 117.440 114.554 -0.099 0.000 2.900 153 T HA 0.191 4.541 4.350 0.000 0.000 0.295 153 T C 0.584 175.278 174.700 -0.010 0.000 1.044 153 T CA -0.476 61.575 62.100 -0.082 0.000 0.995 153 T CB 1.923 70.691 68.868 -0.167 0.000 1.072 153 T HN 0.605 nan 8.240 nan 0.000 0.473 154 N N 2.127 120.830 118.700 0.006 0.000 2.018 154 N HA -0.131 4.609 4.740 0.000 0.000 0.196 154 N C 0.529 176.056 175.510 0.029 0.000 1.043 154 N CA 2.057 55.141 53.050 0.056 0.000 0.856 154 N CB -0.595 37.928 38.487 0.059 0.000 1.042 154 N HN 0.859 nan 8.380 nan 0.000 0.423 158 T N 1.542 116.096 114.554 -0.000 0.000 3.483 158 T HA 0.236 4.586 4.350 0.000 0.000 0.258 158 T C 0.609 175.293 174.700 -0.027 0.000 1.013 158 T CA -0.617 61.474 62.100 -0.014 0.000 1.078 158 T CB 0.137 68.997 68.868 -0.012 0.000 1.111 158 T HN 0.664 nan 8.240 nan 0.000 0.538 159 D N 0.993 121.371 120.400 -0.037 0.000 2.312 159 D HA 0.001 4.642 4.640 0.000 0.000 0.211 159 D C 0.913 177.184 176.300 -0.048 0.000 0.964 159 D CA 0.735 54.707 54.000 -0.046 0.000 0.877 159 D CB 0.199 40.962 40.800 -0.062 0.000 0.924 159 D HN 0.420 nan 8.370 nan 0.000 0.515 160 T N 0.220 114.742 114.554 -0.054 0.000 2.971 160 T HA 0.307 4.657 4.350 0.000 0.000 0.304 160 T C -2.310 172.341 174.700 -0.081 0.000 1.038 160 T CA -1.693 60.362 62.100 -0.075 0.000 1.007 160 T CB 2.299 71.106 68.868 -0.101 0.000 1.055 160 T HN -0.298 nan 8.240 nan 0.000 0.451 161 P HA 0.131 nan 4.420 nan 0.000 0.229 161 P C 0.883 178.125 177.300 -0.096 0.000 1.160 161 P CA 0.172 63.233 63.100 -0.064 0.000 0.777 161 P CB -0.381 31.294 31.700 -0.041 0.000 0.814 162 I N -0.725 119.714 120.570 -0.219 0.000 2.692 162 I HA 0.098 4.268 4.170 0.000 0.000 0.284 162 I C 0.862 176.858 176.117 -0.201 0.000 1.159 162 I CA -0.228 60.834 61.300 -0.397 0.000 1.423 162 I CB 0.398 37.732 38.000 -1.111 0.000 1.380 162 I HN -0.292 nan 8.210 nan 0.000 0.580 163 D N 3.983 124.397 120.400 0.023 0.000 2.340 163 D HA -0.090 4.550 4.640 0.000 0.000 0.220 163 D C 0.789 177.349 176.300 0.433 0.000 1.039 163 D CA 0.064 54.195 54.000 0.218 0.000 0.866 163 D CB -0.301 40.651 40.800 0.254 0.000 0.913 163 D HN 0.888 nan 8.370 nan 0.000 0.523 164 W N 1.167 122.638 121.300 0.283 0.000 3.015 164 W HA 0.379 5.039 4.660 0.000 0.000 0.429 164 W C 0.415 177.051 176.519 0.195 0.000 0.976 164 W CA -0.546 56.938 57.345 0.232 0.000 2.086 164 W CB -0.026 29.503 29.460 0.115 0.000 1.125 164 W HN -0.182 nan 8.180 nan 0.000 0.721 165 D N -0.409 119.998 120.400 0.012 0.000 2.249 165 D HA -0.126 4.514 4.640 0.000 0.000 0.205 165 D C -0.028 176.431 176.300 0.265 0.000 0.962 165 D CA 0.681 54.704 54.000 0.039 0.000 0.860 165 D CB -0.525 40.245 40.800 -0.051 0.000 0.955 165 D HN 0.182 nan 8.370 nan 0.000 0.505 166 D N 1.392 122.012 120.400 0.368 0.000 2.631 166 D HA 0.274 4.914 4.640 0.000 0.000 0.227 166 D C 0.497 177.113 176.300 0.526 0.000 1.146 166 D CA -0.115 54.220 54.000 0.559 0.000 1.009 166 D CB 0.431 41.489 40.800 0.431 0.000 1.057 166 D HN 0.505 nan 8.370 nan 0.000 0.509 167 I N -3.405 117.517 120.570 0.586 0.000 3.279 167 I HA 0.412 4.582 4.170 0.000 0.000 0.315 167 I C -1.191 175.239 176.117 0.521 0.000 1.187 167 I CA -1.013 60.584 61.300 0.495 0.000 0.953 167 I CB 2.290 40.553 38.000 0.438 0.000 1.279 167 I HN -0.268 nan 8.210 nan 0.000 0.465 168 D N 1.080 121.768 120.400 0.481 0.000 2.828 168 D HA -0.091 4.549 4.640 0.000 0.000 0.241 168 D C -2.436 174.158 176.300 0.490 0.000 1.142 168 D CA 0.553 54.845 54.000 0.487 0.000 0.755 168 D CB -1.119 39.951 40.800 0.451 0.000 1.014 168 D HN 0.556 nan 8.370 nan 0.000 0.420 169 P HA 0.198 nan 4.420 nan 0.000 0.271 169 P C -0.300 177.218 177.300 0.364 0.000 1.216 169 P CA -0.095 63.243 63.100 0.398 0.000 0.776 169 P CB 1.628 33.506 31.700 0.295 0.000 0.881 170 S N 1.852 117.746 115.700 0.323 0.000 2.548 170 S HA 0.589 5.059 4.470 0.000 0.000 0.286 170 S C -1.334 173.359 174.600 0.156 0.000 1.098 170 S CA -0.729 57.585 58.200 0.191 0.000 0.930 170 S CB 1.331 64.608 63.200 0.128 0.000 1.070 170 S HN 0.309 nan 8.310 nan 0.000 0.480 171 V N 5.412 125.352 119.914 0.043 0.000 2.709 171 V HA 0.888 5.009 4.120 0.000 0.000 0.308 171 V C -1.778 174.434 176.094 0.196 0.000 1.062 171 V CA -0.658 61.700 62.300 0.097 0.000 0.901 171 V CB 1.708 33.475 31.823 -0.094 0.000 1.003 171 V HN 0.890 nan 8.190 nan 0.000 0.425 172 F N 6.257 126.301 119.950 0.158 0.000 2.591 172 F HA 0.725 5.252 4.527 0.000 0.000 0.309 172 F C -1.106 174.843 175.800 0.249 0.000 1.098 172 F CA -0.740 57.366 58.000 0.178 0.000 0.937 172 F CB 1.869 40.981 39.000 0.187 0.000 1.250 172 F HN 0.453 nan 8.300 nan 0.000 0.447 173 I N 5.140 125.286 120.570 -0.708 0.000 2.354 173 I HA 0.218 4.388 4.170 0.000 0.000 0.286 173 I C -0.446 175.190 176.117 -0.803 0.000 1.007 173 I CA -0.555 60.434 61.300 -0.517 0.000 1.167 173 I CB 0.998 38.849 38.000 -0.249 0.000 1.320 173 I HN 0.535 nan 8.210 nan 0.000 0.458 174 D N 3.996 124.230 120.400 -0.276 0.000 2.371 174 D HA 0.009 4.649 4.640 0.000 0.000 0.242 174 D C 0.881 177.224 176.300 0.072 0.000 1.218 174 D CA -0.018 54.052 54.000 0.117 0.000 0.945 174 D CB 1.058 42.166 40.800 0.513 0.000 1.137 174 D HN 0.423 nan 8.370 nan 0.000 0.464 175 D N -0.228 120.283 120.400 0.186 0.000 2.116 175 D HA -0.189 4.452 4.640 0.000 0.000 0.193 175 D C 1.183 177.537 176.300 0.089 0.000 0.998 175 D CA 1.224 55.299 54.000 0.124 0.000 0.836 175 D CB -0.240 40.655 40.800 0.158 0.000 0.951 175 D HN 0.578 nan 8.370 nan 0.000 0.449 176 D N -0.249 120.219 120.400 0.115 0.000 2.390 176 D HA -0.017 4.623 4.640 0.000 0.000 0.235 176 D C 1.419 177.743 176.300 0.040 0.000 1.040 176 D CA 1.035 55.082 54.000 0.079 0.000 0.923 176 D CB -0.550 40.308 40.800 0.098 0.000 0.886 176 D HN 0.304 nan 8.370 nan 0.000 0.532 177 G N 0.054 108.867 108.800 0.021 0.000 2.155 177 G HA2 -0.347 3.613 3.960 0.000 0.000 0.257 177 G HA3 -0.347 3.613 3.960 0.000 0.000 0.257 177 G C 0.094 174.959 174.900 -0.058 0.000 0.983 177 G CA 0.472 45.560 45.100 -0.020 0.000 0.676 177 G HN 0.671 nan 8.290 nan 0.000 0.528 178 Q N 0.593 120.355 119.800 -0.064 0.000 2.274 178 Q HA 0.744 5.084 4.340 0.000 0.000 0.256 178 Q C 0.082 175.866 176.000 -0.359 0.000 0.927 178 Q CA 0.370 56.051 55.803 -0.204 0.000 0.939 178 Q CB 1.212 29.838 28.738 -0.186 0.000 1.201 178 Q HN 1.078 nan 8.270 nan 0.000 0.426 179 A N 4.442 127.023 122.820 -0.398 0.000 2.324 179 A HA 0.721 5.041 4.320 0.000 0.000 0.330 179 A C -1.520 175.836 177.584 -0.379 0.000 1.165 179 A CA -0.476 51.386 52.037 -0.290 0.000 0.813 179 A CB 0.573 19.495 19.000 -0.130 0.000 1.197 179 A HN 0.756 nan 8.150 nan 0.000 0.484 180 Y N 0.580 121.025 120.300 0.242 0.000 2.485 180 Y HA 0.595 5.145 4.550 0.000 0.000 0.345 180 Y C -0.314 175.740 175.900 0.257 0.000 0.998 180 Y CA -0.989 57.274 58.100 0.272 0.000 1.059 180 Y CB 1.917 40.627 38.460 0.416 0.000 1.234 180 Y HN 0.576 nan 8.280 nan 0.000 0.461 181 L N 3.187 124.587 121.223 0.295 0.000 2.287 181 L HA 0.591 4.931 4.340 0.000 0.000 0.287 181 L C -1.661 175.424 176.870 0.358 0.000 1.022 181 L CA -0.532 54.452 54.840 0.240 0.000 0.814 181 L CB 0.029 42.100 42.059 0.020 0.000 1.217 181 L HN 0.478 nan 8.230 nan 0.000 0.420 182 F N 4.506 124.667 119.950 0.351 0.000 2.458 182 F HA 0.683 5.210 4.527 0.000 0.000 0.330 182 F C -0.293 175.809 175.800 0.505 0.000 1.082 182 F CA -0.114 58.108 58.000 0.370 0.000 0.995 182 F CB 1.360 40.464 39.000 0.173 0.000 1.170 182 F HN 0.707 nan 8.300 nan 0.000 0.478 183 W N 0.890 122.353 121.300 0.271 0.000 2.881 183 W HA 0.734 5.394 4.660 0.000 0.000 0.380 183 W C -0.848 175.821 176.519 0.250 0.000 1.170 183 W CA -1.176 56.321 57.345 0.253 0.000 1.171 183 W CB 0.877 30.457 29.460 0.200 0.000 1.464 183 W HN 0.981 nan 8.180 nan 0.000 0.574 184 G N 1.841 110.839 108.800 0.330 0.000 2.528 184 G HA2 0.159 4.119 3.960 0.000 0.000 0.681 184 G HA3 0.159 4.119 3.960 0.000 0.000 0.681 184 G C -2.162 173.006 174.900 0.446 0.000 1.340 184 G CA -0.700 44.524 45.100 0.206 0.000 0.855 184 G HN 1.087 nan 8.290 nan 0.000 0.649 185 N N 0.809 119.724 118.700 0.357 0.000 2.372 185 N HA 0.577 5.317 4.740 0.000 0.000 0.285 185 N C 1.142 176.820 175.510 0.280 0.000 1.008 185 N CA 0.769 54.009 53.050 0.317 0.000 0.880 185 N CB 1.393 40.074 38.487 0.322 0.000 1.239 185 N HN 1.222 nan 8.380 nan 0.000 0.484 186 T N 1.415 116.182 114.554 0.356 0.000 12.127 186 T HA -0.188 4.162 4.350 0.000 0.000 0.407 186 T C -0.098 174.786 174.700 0.305 0.000 1.530 186 T CA 0.796 63.073 62.100 0.296 0.000 2.499 186 T CB -0.734 68.186 68.868 0.087 0.000 2.756 186 T HN 0.665 nan 8.240 nan 0.000 0.804 187 R N 2.388 122.981 120.500 0.155 0.000 2.388 187 R HA 0.426 4.766 4.340 0.000 0.000 0.314 187 R C -3.148 172.952 176.300 -0.333 0.000 0.959 187 R CA -2.097 53.942 56.100 -0.102 0.000 0.851 187 R CB 1.308 31.537 30.300 -0.118 0.000 1.168 187 R HN 0.342 nan 8.270 nan 0.000 0.472 188 P HA 0.240 nan 4.420 nan 0.000 0.276 188 P C -0.632 176.339 177.300 -0.549 0.000 1.243 188 P CA -0.232 62.325 63.100 -0.905 0.000 0.768 188 P CB 0.933 31.843 31.700 -1.316 0.000 0.856 189 R N 2.859 123.002 120.500 -0.595 0.000 2.837 189 R HA 0.690 5.030 4.340 0.000 0.000 0.271 189 R C -0.766 175.199 176.300 -0.557 0.000 0.993 189 R CA -0.850 54.837 56.100 -0.689 0.000 0.931 189 R CB 2.064 31.652 30.300 -1.187 0.000 1.206 189 R HN 0.562 nan 8.270 nan 0.000 0.474 190 Y N -1.515 118.438 120.300 -0.579 0.000 2.597 190 Y HA 0.875 5.425 4.550 0.000 0.000 0.340 190 Y C -1.767 174.025 175.900 -0.179 0.000 1.097 190 Y CA -1.093 56.686 58.100 -0.535 0.000 1.037 190 Y CB 1.729 39.383 38.460 -1.343 0.000 1.305 190 Y HN 0.811 nan 8.280 nan 0.000 0.463 191 A N 2.111 124.893 122.820 -0.063 0.000 2.593 191 A HA 0.661 4.981 4.320 0.000 0.000 0.290 191 A C -1.674 176.000 177.584 0.150 0.000 1.126 191 A CA -1.406 50.592 52.037 -0.064 0.000 0.695 191 A CB 1.714 20.770 19.000 0.095 0.000 1.290 191 A HN 0.712 nan 8.150 nan 0.000 0.414 192 K N 0.302 120.761 120.400 0.099 0.000 2.185 192 K HA 0.567 4.887 4.320 0.000 0.000 0.271 192 K C -1.190 175.401 176.600 -0.016 0.000 1.013 192 K CA -0.077 56.247 56.287 0.062 0.000 0.943 192 K CB 0.911 33.424 32.500 0.021 0.000 0.998 192 K HN 0.507 nan 8.250 nan 0.000 0.468 193 L N 3.278 124.454 121.223 -0.078 0.000 2.313 193 L HA 0.320 4.660 4.340 0.000 0.000 0.283 193 L C 0.143 176.955 176.870 -0.098 0.000 1.013 193 L CA -0.732 54.064 54.840 -0.073 0.000 0.816 193 L CB 1.529 43.548 42.059 -0.066 0.000 1.236 193 L HN 0.481 nan 8.230 nan 0.000 0.419 194 K N 1.828 122.184 120.400 -0.073 0.000 2.397 194 K HA -0.014 4.306 4.320 0.000 0.000 0.265 194 K C 1.033 177.580 176.600 -0.089 0.000 0.982 194 K CA 0.029 56.273 56.287 -0.072 0.000 0.931 194 K CB 0.620 33.089 32.500 -0.050 0.000 0.943 194 K HN 0.442 nan 8.250 nan 0.000 0.501 195 K N 1.369 121.722 120.400 -0.079 0.000 2.281 195 K HA -0.161 4.159 4.320 0.000 0.000 0.203 195 K C 0.776 177.315 176.600 -0.102 0.000 1.046 195 K CA 1.041 57.279 56.287 -0.082 0.000 0.938 195 K CB -0.170 32.298 32.500 -0.053 0.000 0.737 195 K HN 0.602 nan 8.250 nan 0.000 0.458 199 E N 0.764 120.965 120.200 0.002 0.000 2.413 199 E HA 0.731 5.081 4.350 0.000 0.000 0.277 199 E C -1.154 175.431 176.600 -0.026 0.000 0.958 199 E CA -1.180 55.213 56.400 -0.012 0.000 0.779 199 E CB 2.412 32.103 29.700 -0.016 0.000 1.278 199 E HN 0.255 nan 8.360 nan 0.000 0.456 200 L N 0.746 121.948 121.223 -0.035 0.000 2.453 200 L HA 0.338 4.678 4.340 0.000 0.000 0.261 200 L C -0.190 176.661 176.870 -0.031 0.000 1.179 200 L CA -0.364 54.455 54.840 -0.035 0.000 0.813 200 L CB 0.426 42.462 42.059 -0.038 0.000 1.110 200 L HN 0.650 nan 8.230 nan 0.000 0.466 201 D N 0.869 121.251 120.400 -0.029 0.000 2.420 201 D HA 0.508 5.148 4.640 0.000 0.000 0.255 201 D C 0.170 176.457 176.300 -0.022 0.000 1.185 201 D CA 0.764 54.748 54.000 -0.027 0.000 0.904 201 D CB 0.885 41.664 40.800 -0.035 0.000 1.102 201 D HN 0.722 nan 8.370 nan 0.000 0.534 202 G N 3.960 112.746 108.800 -0.023 0.000 2.481 202 G HA2 -0.154 3.806 3.960 0.000 0.000 0.230 202 G HA3 -0.154 3.806 3.960 0.000 0.000 0.230 202 G C -2.251 172.628 174.900 -0.035 0.000 1.210 202 G CA -0.414 44.670 45.100 -0.026 0.000 0.936 202 G HN 0.554 nan 8.290 nan 0.000 0.583 203 P HA 0.680 nan 4.420 nan 0.000 0.284 203 P C -0.523 176.713 177.300 -0.106 0.000 1.258 203 P CA -0.629 62.431 63.100 -0.068 0.000 0.824 203 P CB 1.019 32.673 31.700 -0.075 0.000 1.038 204 I N 2.541 123.063 120.570 -0.079 0.000 2.291 204 I HA 0.238 4.408 4.170 0.000 0.000 0.292 204 I C 0.921 176.912 176.117 -0.210 0.000 1.064 204 I CA -0.359 60.888 61.300 -0.089 0.000 1.269 204 I CB 0.264 38.303 38.000 0.065 0.000 1.418 204 I HN 0.070 nan 8.210 nan 0.000 0.485 205 R N 5.279 125.542 120.500 -0.395 0.000 2.312 205 R HA 0.643 4.983 4.340 0.000 0.000 0.311 205 R C -0.119 176.007 176.300 -0.291 0.000 1.004 205 R CA -0.716 55.164 56.100 -0.366 0.000 0.902 205 R CB 1.564 31.572 30.300 -0.487 0.000 1.073 205 R HN 0.649 nan 8.270 nan 0.000 0.457 206 A N 4.529 127.237 122.820 -0.185 0.000 2.440 206 A HA 0.285 4.605 4.320 0.000 0.000 0.251 206 A C 0.213 177.750 177.584 -0.078 0.000 1.089 206 A CA -0.210 51.729 52.037 -0.163 0.000 0.779 206 A CB 0.157 19.075 19.000 -0.136 0.000 1.022 206 A HN 0.689 nan 8.150 nan 0.000 0.492 207 I N 1.855 122.360 120.570 -0.108 0.000 2.377 207 I HA 0.323 4.493 4.170 0.000 0.000 0.293 207 I C 0.215 176.282 176.117 -0.082 0.000 0.987 207 I CA -0.115 61.167 61.300 -0.031 0.000 1.185 207 I CB 1.583 39.531 38.000 -0.086 0.000 1.341 207 I HN 0.724 nan 8.210 nan 0.000 0.455 208 E N 3.010 123.219 120.200 0.015 0.000 2.221 208 E HA 0.604 4.954 4.350 0.000 0.000 0.268 208 E C 0.366 176.992 176.600 0.043 0.000 0.933 208 E CA -0.399 55.998 56.400 -0.004 0.000 0.809 208 E CB 1.916 31.620 29.700 0.008 0.000 1.190 208 E HN 0.866 nan 8.360 nan 0.000 0.406 209 G N 1.540 110.345 108.800 0.008 0.000 2.148 209 G HA2 -0.186 3.774 3.960 0.000 0.000 0.203 209 G HA3 -0.186 3.774 3.960 0.000 0.000 0.203 209 G C -0.504 174.413 174.900 0.028 0.000 0.993 209 G CA -0.551 44.579 45.100 0.050 0.000 0.661 209 G HN 0.257 nan 8.290 nan 0.000 0.518 210 L N 2.458 123.630 121.223 -0.084 0.000 2.360 210 L HA 0.474 4.815 4.340 0.000 0.000 0.265 210 L C -1.904 174.932 176.870 -0.057 0.000 1.066 210 L CA -2.310 52.417 54.840 -0.188 0.000 0.929 210 L CB 0.902 42.643 42.059 -0.531 0.000 1.306 210 L HN -0.069 nan 8.230 nan 0.000 0.434 211 P HA 0.151 nan 4.420 nan 0.000 0.271 211 P C 0.056 177.420 177.300 0.106 0.000 1.216 211 P CA -0.170 62.900 63.100 -0.051 0.000 0.776 211 P CB 0.437 31.966 31.700 -0.285 0.000 0.881 212 E N -0.543 119.722 120.200 0.110 0.000 2.722 212 E HA -0.277 4.073 4.350 0.000 0.000 0.265 212 E C -0.306 176.465 176.600 0.284 0.000 1.081 212 E CA 0.109 56.602 56.400 0.155 0.000 0.781 212 E CB -2.010 27.744 29.700 0.089 0.000 1.372 212 E HN 0.473 nan 8.360 nan 0.000 0.423 213 F N 0.949 121.017 119.950 0.196 0.000 2.608 213 F HA -0.041 4.486 4.527 0.000 0.000 0.380 213 F C 1.336 177.262 175.800 0.211 0.000 1.083 213 F CA 1.549 59.702 58.000 0.254 0.000 1.266 213 F CB 0.800 39.777 39.000 -0.039 0.000 1.076 213 F HN -0.109 nan 8.300 nan 0.000 0.574 214 T N 4.359 118.561 114.554 -0.587 0.000 3.205 214 T HA 0.171 4.521 4.350 0.000 0.000 0.238 214 T C -0.232 174.024 174.700 -0.740 0.000 0.974 214 T CA 0.458 62.305 62.100 -0.421 0.000 1.246 214 T CB 0.064 68.908 68.868 -0.040 0.000 1.007 214 T HN 0.776 nan 8.240 nan 0.000 0.414 215 E N -0.285 119.485 120.200 -0.716 0.000 2.315 215 E HA 0.555 4.905 4.350 0.000 0.000 0.256 215 E C -1.152 175.360 176.600 -0.147 0.000 1.148 215 E CA -0.824 55.392 56.400 -0.307 0.000 0.898 215 E CB 0.695 30.409 29.700 0.023 0.000 1.708 215 E HN 0.338 nan 8.360 nan 0.000 0.473 216 A N 0.258 123.091 122.820 0.023 0.000 2.667 216 A HA -0.163 4.157 4.320 0.000 0.000 0.298 216 A C -0.084 177.556 177.584 0.093 0.000 1.483 216 A CA 0.776 52.730 52.037 -0.138 0.000 0.738 216 A CB -2.453 16.149 19.000 -0.663 0.000 1.067 216 A HN 0.452 nan 8.150 nan 0.000 0.451 217 I N 0.585 121.336 120.570 0.301 0.000 2.648 217 I HA 0.198 4.368 4.170 0.000 0.000 0.284 217 I C 0.724 177.035 176.117 0.324 0.000 1.153 217 I CA 0.488 61.989 61.300 0.335 0.000 1.426 217 I CB 0.651 38.843 38.000 0.319 0.000 1.381 217 I HN 0.644 nan 8.210 nan 0.000 0.571 218 W N 7.376 128.718 121.300 0.070 0.000 2.830 218 W HA 0.556 5.216 4.660 0.000 0.000 0.335 218 W C -1.971 174.552 176.519 0.006 0.000 1.043 218 W CA -0.682 56.698 57.345 0.059 0.000 1.239 218 W CB 1.575 31.077 29.460 0.070 0.000 1.378 218 W HN 0.073 nan 8.180 nan 0.000 0.456 219 V N 7.234 126.871 119.914 -0.460 0.000 2.435 219 V HA 0.452 4.572 4.120 0.000 0.000 0.290 219 V C 0.161 176.099 176.094 -0.260 0.000 1.030 219 V CA -0.307 61.727 62.300 -0.444 0.000 0.881 219 V CB 1.373 32.689 31.823 -0.844 0.000 0.983 219 V HN 0.599 nan 8.190 nan 0.000 0.445 220 H N 2.829 121.838 119.070 -0.101 0.000 3.016 220 H HA 0.615 5.171 4.556 0.000 0.000 0.362 220 H C -1.735 173.686 175.328 0.155 0.000 1.233 220 H CA -1.081 55.029 56.048 0.103 0.000 1.124 220 H CB 2.318 32.284 29.762 0.339 0.000 1.850 220 H HN 0.590 nan 8.280 nan 0.000 0.549 221 K N 1.728 122.215 120.400 0.144 0.000 2.259 221 K HA 0.408 4.728 4.320 0.000 0.000 0.252 221 K C -1.982 174.757 176.600 0.231 0.000 0.936 221 K CA -0.841 55.429 56.287 -0.027 0.000 0.810 221 K CB 1.956 34.317 32.500 -0.232 0.000 1.143 221 K HN 0.616 nan 8.250 nan 0.000 0.427 222 Y N 3.468 123.799 120.300 0.052 0.000 2.441 222 Y HA 0.139 4.689 4.550 0.000 0.000 0.334 222 Y C 0.140 176.017 175.900 -0.038 0.000 1.061 222 Y CA -0.102 58.000 58.100 0.004 0.000 1.032 222 Y CB 1.469 39.817 38.460 -0.187 0.000 1.266 222 Y HN 1.040 nan 8.280 nan 0.000 0.441 223 Q N 2.463 121.845 119.800 -0.696 0.000 1.692 223 Q HA -0.328 4.012 4.340 0.000 0.000 0.332 223 Q C -0.516 175.346 176.000 -0.229 0.000 0.767 223 Q CA 2.757 58.233 55.803 -0.545 0.000 0.934 223 Q CB -1.314 27.052 28.738 -0.619 0.000 2.756 223 Q HN 0.957 nan 8.270 nan 0.000 0.655 224 D N 0.259 120.571 120.400 -0.147 0.000 2.538 224 D HA 0.343 4.983 4.640 0.000 0.000 0.231 224 D C -1.043 175.236 176.300 -0.035 0.000 1.229 224 D CA -0.016 53.944 54.000 -0.068 0.000 0.828 224 D CB 0.197 40.975 40.800 -0.036 0.000 1.035 224 D HN 0.245 nan 8.370 nan 0.000 0.495 225 N N -0.522 118.139 118.700 -0.065 0.000 2.240 225 N HA 0.421 5.161 4.740 0.000 0.000 0.302 225 N C -1.318 174.061 175.510 -0.217 0.000 1.106 225 N CA -0.666 52.320 53.050 -0.106 0.000 0.778 225 N CB 1.587 39.950 38.487 -0.205 0.000 1.431 225 N HN -0.057 nan 8.380 nan 0.000 0.479 226 Y N 0.582 120.733 120.300 -0.248 0.000 2.419 226 Y HA 0.491 5.041 4.550 0.000 0.000 0.328 226 Y C -0.780 175.039 175.900 -0.135 0.000 1.162 226 Y CA -0.401 57.627 58.100 -0.119 0.000 1.174 226 Y CB 1.123 39.508 38.460 -0.124 0.000 1.228 226 Y HN 0.423 nan 8.280 nan 0.000 0.473 227 Y N 2.241 122.644 120.300 0.171 0.000 2.396 227 Y HA 0.462 5.012 4.550 0.000 0.000 0.332 227 Y C -0.994 174.890 175.900 -0.027 0.000 1.034 227 Y CA -0.840 57.334 58.100 0.123 0.000 1.057 227 Y CB 1.864 40.233 38.460 -0.151 0.000 1.220 227 Y HN 0.397 nan 8.280 nan 0.000 0.440 228 L N 4.409 125.652 121.223 0.032 0.000 2.345 228 L HA 0.620 4.960 4.340 0.000 0.000 0.274 228 L C -0.944 176.051 176.870 0.209 0.000 0.999 228 L CA -0.385 54.316 54.840 -0.232 0.000 0.849 228 L CB 0.750 42.187 42.059 -1.038 0.000 1.220 228 L HN 0.719 nan 8.230 nan 0.000 0.422 229 S N 3.780 119.688 115.700 0.346 0.000 2.451 229 S HA 0.688 5.158 4.470 0.000 0.000 0.301 229 S C -0.799 174.053 174.600 0.420 0.000 1.116 229 S CA -0.616 57.842 58.200 0.430 0.000 1.093 229 S CB 1.307 64.718 63.200 0.352 0.000 1.017 229 S HN 0.587 nan 8.310 nan 0.000 0.482 230 Y N -0.153 120.254 120.300 0.178 0.000 2.615 230 Y HA 0.892 5.442 4.550 0.000 0.000 0.341 230 Y C -0.074 175.849 175.900 0.040 0.000 1.089 230 Y CA -1.758 56.418 58.100 0.126 0.000 1.049 230 Y CB 0.512 39.128 38.460 0.260 0.000 1.296 230 Y HN 0.799 nan 8.280 nan 0.000 0.470 234 F N 0.959 120.921 119.950 0.020 0.000 2.688 234 F HA 0.490 5.017 4.527 0.000 0.000 0.332 234 F C -2.283 173.530 175.800 0.023 0.000 1.131 234 F CA -0.846 57.169 58.000 0.026 0.000 1.113 234 F CB 1.363 40.392 39.000 0.047 0.000 1.359 234 F HN 0.471 nan 8.300 nan 0.000 0.551 235 P HA 0.128 nan 4.420 nan 0.000 0.265 235 P C -1.101 175.983 177.300 -0.360 0.000 1.187 235 P CA 0.045 62.811 63.100 -0.557 0.000 0.766 235 P CB 0.556 32.081 31.700 -0.291 0.000 0.820 236 E N 2.361 122.288 120.200 -0.454 0.000 2.316 236 E HA 0.146 4.496 4.350 0.000 0.000 0.275 236 E C 0.028 176.542 176.600 -0.145 0.000 1.029 236 E CA -0.283 55.992 56.400 -0.208 0.000 0.871 236 E CB 0.862 30.466 29.700 -0.160 0.000 1.022 236 E HN 0.370 nan 8.360 nan 0.000 0.418 237 K N 2.036 122.372 120.400 -0.107 0.000 2.393 237 K HA 0.585 4.905 4.320 0.000 0.000 0.241 237 K C -0.227 176.298 176.600 -0.125 0.000 1.055 237 K CA -0.924 55.302 56.287 -0.102 0.000 0.951 237 K CB 1.001 33.455 32.500 -0.076 0.000 1.285 237 K HN 0.316 nan 8.250 nan 0.000 0.500 238 I N 0.750 121.246 120.570 -0.124 0.000 2.418 238 I HA 0.296 4.466 4.170 0.000 0.000 0.287 238 I C -0.001 176.030 176.117 -0.144 0.000 1.008 238 I CA -0.380 60.827 61.300 -0.155 0.000 1.104 238 I CB 1.994 39.966 38.000 -0.047 0.000 1.264 238 I HN 0.662 nan 8.210 nan 0.000 0.438 239 G N 4.832 113.448 108.800 -0.306 0.000 2.509 239 G HA2 0.693 4.653 3.960 0.000 0.000 0.328 239 G HA3 0.693 4.653 3.960 0.000 0.000 0.328 239 G C -1.604 173.346 174.900 0.083 0.000 1.194 239 G CA -0.470 44.596 45.100 -0.056 0.000 0.967 239 G HN 0.615 nan 8.290 nan 0.000 0.488 240 Y N -1.973 118.374 120.300 0.079 0.000 2.588 240 Y HA 0.822 5.372 4.550 0.000 0.000 0.343 240 Y C -0.174 175.860 175.900 0.223 0.000 1.065 240 Y CA -1.330 56.914 58.100 0.240 0.000 1.038 240 Y CB 1.416 39.987 38.460 0.186 0.000 1.297 240 Y HN 0.813 nan 8.280 nan 0.000 0.467 244 K N -0.770 119.421 120.400 -0.348 0.000 2.380 244 K HA 0.346 4.666 4.320 0.000 0.000 0.198 244 K C 0.622 177.048 176.600 -0.290 0.000 1.070 244 K CA 0.359 56.541 56.287 -0.176 0.000 1.040 244 K CB 1.280 33.694 32.500 -0.144 0.000 0.903 244 K HN 0.455 nan 8.250 nan 0.000 0.549 245 S N 0.240 115.569 115.700 -0.617 0.000 2.549 245 S HA 0.302 4.772 4.470 0.000 0.000 0.280 245 S C 0.426 174.367 174.600 -1.098 0.000 1.109 245 S CA -0.650 57.060 58.200 -0.817 0.000 0.905 245 S CB 1.344 64.250 63.200 -0.490 0.000 1.081 245 S HN 0.042 nan 8.310 nan 0.000 0.477 246 I N 3.650 123.545 120.570 -1.125 0.000 2.850 246 I HA -0.005 4.165 4.170 0.000 0.000 0.266 246 I C 1.706 177.474 176.117 -0.582 0.000 1.257 246 I CA 1.674 62.520 61.300 -0.758 0.000 1.465 246 I CB -0.284 37.425 38.000 -0.484 0.000 1.091 246 I HN 0.771 nan 8.210 nan 0.000 0.467 247 K N -0.954 119.081 120.400 -0.609 0.000 2.424 247 K HA 0.333 4.653 4.320 0.000 0.000 0.198 247 K C 1.284 177.587 176.600 -0.495 0.000 1.190 247 K CA 0.382 56.390 56.287 -0.466 0.000 0.935 247 K CB -0.645 31.735 32.500 -0.200 0.000 1.087 247 K HN 0.202 nan 8.250 nan 0.000 0.524 248 G N 3.479 111.937 108.800 -0.570 0.000 2.559 248 G HA2 0.178 4.138 3.960 0.000 0.000 0.235 248 G HA3 0.178 4.138 3.960 0.000 0.000 0.235 248 G C -2.425 172.060 174.900 -0.691 0.000 1.266 248 G CA -0.703 44.094 45.100 -0.505 0.000 0.847 248 G HN -0.005 nan 8.290 nan 0.000 0.583 249 P HA -0.079 nan 4.420 nan 0.000 0.259 249 P C -0.495 176.549 177.300 -0.425 0.000 1.155 249 P CA 0.645 63.549 63.100 -0.327 0.000 0.759 249 P CB 0.263 31.855 31.700 -0.181 0.000 0.753 250 W N 2.694 123.938 121.300 -0.093 0.000 2.316 250 W HA 0.437 5.097 4.660 0.000 0.000 0.321 250 W C -0.385 176.103 176.519 -0.052 0.000 1.203 250 W CA -0.386 56.909 57.345 -0.083 0.000 1.214 250 W CB 0.876 30.285 29.460 -0.085 0.000 1.169 250 W HN 0.032 nan 8.180 nan 0.000 0.561 251 V N 4.265 124.301 119.914 0.204 0.000 2.447 251 V HA 0.086 4.206 4.120 0.000 0.000 0.292 251 V C -0.650 175.509 176.094 0.108 0.000 1.021 251 V CA -1.337 61.032 62.300 0.114 0.000 0.850 251 V CB 0.570 32.410 31.823 0.029 0.000 1.005 251 V HN 0.372 nan 8.190 nan 0.000 0.426 252 Y N 4.947 125.259 120.300 0.020 0.000 2.712 252 Y HA 0.118 4.668 4.550 0.000 0.000 0.333 252 Y C 0.965 176.796 175.900 -0.116 0.000 1.225 252 Y CA 0.649 58.740 58.100 -0.014 0.000 1.499 252 Y CB 0.667 39.154 38.460 0.045 0.000 1.288 252 Y HN 0.607 nan 8.280 nan 0.000 0.575 253 K N 4.046 123.856 120.400 -0.982 0.000 2.469 253 K HA 0.413 4.733 4.320 0.000 0.000 0.204 253 K C 0.013 176.081 176.600 -0.887 0.000 1.047 253 K CA 0.505 56.257 56.287 -0.891 0.000 1.072 253 K CB 0.572 32.472 32.500 -1.000 0.000 0.863 253 K HN 1.029 nan 8.250 nan 0.000 0.530 254 G N 0.357 108.328 108.800 -1.381 0.000 2.466 254 G HA2 -0.177 3.783 3.960 0.000 0.000 0.316 254 G HA3 -0.177 3.783 3.960 0.000 0.000 0.316 254 G C -1.068 173.711 174.900 -0.202 0.000 1.270 254 G CA -0.910 43.853 45.100 -0.562 0.000 0.982 254 G HN 0.035 nan 8.290 nan 0.000 0.506 255 I N 0.997 121.587 120.570 0.034 0.000 2.371 255 I HA 0.304 4.474 4.170 0.000 0.000 0.290 255 I C 1.507 177.639 176.117 0.026 0.000 1.028 255 I CA -0.477 60.858 61.300 0.058 0.000 1.345 255 I CB 1.437 39.450 38.000 0.023 0.000 1.407 255 I HN 0.586 nan 8.210 nan 0.000 0.501 256 L N 6.258 127.475 121.223 -0.010 0.000 2.253 256 L HA 0.301 4.641 4.340 0.000 0.000 0.205 256 L C 0.231 176.892 176.870 -0.347 0.000 1.078 256 L CA 1.458 56.175 54.840 -0.205 0.000 0.805 256 L CB -0.199 41.719 42.059 -0.236 0.000 0.963 256 L HN 0.653 nan 8.230 nan 0.000 0.459 257 N N -0.339 118.198 118.700 -0.270 0.000 2.336 257 N HA 0.211 4.951 4.740 0.000 0.000 0.290 257 N C -1.029 174.365 175.510 -0.193 0.000 1.058 257 N CA -0.519 52.335 53.050 -0.327 0.000 0.865 257 N CB 1.512 39.759 38.487 -0.400 0.000 1.581 257 N HN 0.051 nan 8.380 nan 0.000 0.480 258 E N 0.306 120.397 120.200 -0.183 0.000 2.435 258 E HA 0.114 4.464 4.350 0.000 0.000 0.254 258 E C -0.012 176.522 176.600 -0.110 0.000 1.289 258 E CA -0.351 55.976 56.400 -0.122 0.000 0.983 258 E CB 0.550 30.185 29.700 -0.108 0.000 1.010 258 E HN 0.323 nan 8.360 nan 0.000 0.509 259 V N 1.244 121.106 119.914 -0.087 0.000 2.540 259 V HA 0.058 4.178 4.120 0.000 0.000 0.297 259 V C 0.681 176.739 176.094 -0.060 0.000 1.024 259 V CA 0.044 62.294 62.300 -0.082 0.000 1.105 259 V CB 0.217 31.989 31.823 -0.084 0.000 0.938 259 V HN 0.676 nan 8.190 nan 0.000 0.482 260 A N 4.526 127.327 122.820 -0.032 0.000 2.425 260 A HA 0.562 4.882 4.320 0.000 0.000 0.242 260 A C 1.023 178.624 177.584 0.028 0.000 1.077 260 A CA 0.216 52.273 52.037 0.034 0.000 0.781 260 A CB 0.082 19.159 19.000 0.127 0.000 1.020 260 A HN 1.218 nan 8.150 nan 0.000 0.494 261 G N 0.520 109.353 108.800 0.056 0.000 2.340 261 G HA2 0.307 4.267 3.960 0.000 0.000 0.245 261 G HA3 0.307 4.267 3.960 0.000 0.000 0.245 261 G C 0.490 175.395 174.900 0.008 0.000 1.294 261 G CA 0.586 45.702 45.100 0.026 0.000 0.896 261 G HN 1.380 nan 8.290 nan 0.000 0.522 262 N N -0.421 118.266 118.700 -0.021 0.000 2.702 262 N HA -0.218 4.522 4.740 0.000 0.000 0.255 262 N C -0.128 175.342 175.510 -0.067 0.000 0.983 262 N CA 1.645 54.667 53.050 -0.048 0.000 0.768 262 N CB -0.926 37.534 38.487 -0.045 0.000 0.918 262 N HN 0.896 nan 8.380 nan 0.000 0.540 263 T N -1.335 113.181 114.554 -0.064 0.000 3.291 263 T HA 0.433 4.783 4.350 0.000 0.000 0.344 263 T C -2.446 172.186 174.700 -0.113 0.000 1.293 263 T CA -0.731 61.320 62.100 -0.081 0.000 1.108 263 T CB 1.557 70.418 68.868 -0.011 0.000 1.231 263 T HN -0.037 nan 8.240 nan 0.000 0.474 264 P HA 0.160 nan 4.420 nan 0.000 0.235 264 P C 0.450 177.518 177.300 -0.388 0.000 1.177 264 P CA 0.300 63.184 63.100 -0.361 0.000 0.785 264 P CB -0.123 31.338 31.700 -0.399 0.000 0.885 265 T N -1.109 113.394 114.554 -0.085 0.000 2.767 265 T HA 0.359 4.709 4.350 0.000 0.000 0.288 265 T C 0.039 174.808 174.700 0.115 0.000 0.963 265 T CA -0.742 61.403 62.100 0.075 0.000 1.019 265 T CB 0.922 69.958 68.868 0.279 0.000 0.923 265 T HN -0.179 nan 8.240 nan 0.000 0.468 266 N N 1.357 120.047 118.700 -0.017 0.000 2.456 266 N HA 0.365 5.105 4.740 0.000 0.000 0.296 266 N C -1.393 174.023 175.510 -0.157 0.000 1.102 266 N CA -0.447 52.544 53.050 -0.099 0.000 0.924 266 N CB 1.297 39.736 38.487 -0.080 0.000 1.186 266 N HN 0.868 nan 8.380 nan 0.000 0.492 267 H N 0.587 119.401 119.070 -0.426 0.000 3.287 267 H HA 0.172 4.728 4.556 0.000 0.000 0.330 267 H C -1.025 174.112 175.328 -0.318 0.000 1.064 267 H CA -0.629 55.220 56.048 -0.332 0.000 1.544 267 H CB 0.628 30.164 29.762 -0.376 0.000 1.918 267 H HN 0.406 nan 8.280 nan 0.000 0.477 268 Q N 2.414 122.045 119.800 -0.282 0.000 2.205 268 Q HA 0.844 5.184 4.340 0.000 0.000 0.249 268 Q C -1.038 174.588 176.000 -0.623 0.000 0.948 268 Q CA -1.041 54.444 55.803 -0.530 0.000 0.895 268 Q CB 2.008 30.405 28.738 -0.569 0.000 1.249 268 Q HN 0.529 nan 8.270 nan 0.000 0.458 269 A N 1.382 123.592 122.820 -1.017 0.000 2.437 269 A HA 0.718 5.038 4.320 0.000 0.000 0.293 269 A C -1.269 175.538 177.584 -1.295 0.000 1.038 269 A CA -0.669 50.360 52.037 -1.680 0.000 0.708 269 A CB 0.880 19.228 19.000 -1.086 0.000 1.251 269 A HN 0.680 nan 8.150 nan 0.000 0.409 270 I N 3.292 123.016 120.570 -1.410 0.000 2.418 270 I HA 0.563 4.733 4.170 0.000 0.000 0.287 270 I C -0.756 175.354 176.117 -0.011 0.000 1.008 270 I CA -0.649 60.353 61.300 -0.496 0.000 1.104 270 I CB 1.719 39.428 38.000 -0.486 0.000 1.264 270 I HN 0.694 nan 8.210 nan 0.000 0.438 271 I N 2.231 122.847 120.570 0.077 0.000 2.969 271 I HA 0.595 4.765 4.170 0.000 0.000 0.307 271 I C -0.696 175.600 176.117 0.298 0.000 1.149 271 I CA -0.726 60.734 61.300 0.267 0.000 1.008 271 I CB 1.854 40.035 38.000 0.300 0.000 1.232 271 I HN 0.458 nan 8.210 nan 0.000 0.435 272 E N 2.551 122.954 120.200 0.340 0.000 2.191 272 E HA 0.595 4.945 4.350 0.000 0.000 0.278 272 E C -2.055 174.770 176.600 0.374 0.000 0.972 272 E CA -0.642 55.922 56.400 0.272 0.000 0.804 272 E CB 1.503 31.361 29.700 0.262 0.000 1.110 272 E HN 0.598 nan 8.360 nan 0.000 0.394 273 F N 4.105 124.131 119.950 0.128 0.000 2.605 273 F HA 0.243 4.770 4.527 0.000 0.000 0.320 273 F C -0.939 174.931 175.800 0.118 0.000 1.159 273 F CA -0.911 57.185 58.000 0.161 0.000 0.999 273 F CB 1.152 40.280 39.000 0.213 0.000 1.258 273 F HN 0.507 nan 8.300 nan 0.000 0.464 274 N N 5.545 123.902 118.700 -0.571 0.000 2.689 274 N HA -0.302 4.438 4.740 0.000 0.000 0.263 274 N C 0.009 175.409 175.510 -0.182 0.000 0.987 274 N CA 1.471 54.262 53.050 -0.431 0.000 0.782 274 N CB -0.973 37.171 38.487 -0.571 0.000 0.903 274 N HN 0.859 nan 8.380 nan 0.000 0.547 275 N N -2.355 116.260 118.700 -0.141 0.000 2.741 275 N HA -0.226 4.514 4.740 0.000 0.000 0.251 275 N C -0.544 174.861 175.510 -0.175 0.000 1.112 275 N CA 1.297 54.281 53.050 -0.110 0.000 0.750 275 N CB -0.399 38.057 38.487 -0.052 0.000 1.119 275 N HN 0.606 nan 8.380 nan 0.000 0.561 276 K N -0.388 119.847 120.400 -0.275 0.000 2.512 276 K HA 0.448 4.768 4.320 0.000 0.000 0.263 276 K C -1.053 175.123 176.600 -0.707 0.000 0.966 276 K CA -0.604 55.418 56.287 -0.440 0.000 0.851 276 K CB 1.829 34.141 32.500 -0.313 0.000 1.395 276 K HN 0.071 nan 8.250 nan 0.000 0.440 277 H N 1.002 119.731 119.070 -0.568 0.000 2.524 277 H HA 0.334 4.890 4.556 0.000 0.000 0.353 277 H C -1.157 173.713 175.328 -0.764 0.000 1.136 277 H CA -0.496 55.267 56.048 -0.475 0.000 1.193 277 H CB 1.270 30.829 29.762 -0.339 0.000 1.558 277 H HN 0.442 nan 8.280 nan 0.000 0.515 278 Y N 1.232 121.540 120.300 0.014 0.000 2.361 278 Y HA 0.177 4.727 4.550 0.000 0.000 0.337 278 Y C -0.605 175.275 175.900 -0.033 0.000 0.965 278 Y CA -0.907 57.185 58.100 -0.014 0.000 1.091 278 Y CB 1.511 39.980 38.460 0.015 0.000 1.182 278 Y HN 0.475 nan 8.280 nan 0.000 0.450 279 F N 5.353 125.289 119.950 -0.022 0.000 2.350 279 F HA 0.604 5.131 4.527 0.000 0.000 0.365 279 F C -0.794 175.042 175.800 0.059 0.000 1.122 279 F CA -0.927 57.018 58.000 -0.091 0.000 1.139 279 F CB 0.133 39.029 39.000 -0.173 0.000 1.220 279 F HN 0.341 nan 8.300 nan 0.000 0.499 280 I N 8.245 128.548 120.570 -0.446 0.000 2.336 280 I HA 0.300 4.470 4.170 0.000 0.000 0.292 280 I C -0.708 175.156 176.117 -0.422 0.000 0.991 280 I CA -0.688 60.429 61.300 -0.305 0.000 1.227 280 I CB 0.792 38.618 38.000 -0.290 0.000 1.366 280 I HN 0.629 nan 8.210 nan 0.000 0.466 281 Y N 3.878 123.937 120.300 -0.402 0.000 2.876 281 Y HA 0.661 5.211 4.550 0.000 0.000 0.317 281 Y C -0.666 175.168 175.900 -0.109 0.000 1.369 281 Y CA -1.244 56.664 58.100 -0.320 0.000 1.101 281 Y CB 1.157 39.512 38.460 -0.176 0.000 1.346 281 Y HN 0.541 nan 8.280 nan 0.000 0.505 282 H N -0.816 118.259 119.070 0.008 0.000 2.821 282 H HA 0.763 5.319 4.556 0.000 0.000 0.373 282 H C -1.348 174.002 175.328 0.036 0.000 1.165 282 H CA -0.552 55.453 56.048 -0.071 0.000 1.154 282 H CB 2.565 32.308 29.762 -0.031 0.000 1.765 282 H HN 0.985 nan 8.280 nan 0.000 0.549 283 T N -1.070 113.602 114.554 0.198 0.000 2.773 283 T HA 0.500 4.850 4.350 0.000 0.000 0.278 283 T C 0.645 175.374 174.700 0.049 0.000 1.011 283 T CA -0.617 61.577 62.100 0.156 0.000 1.014 283 T CB 1.434 70.356 68.868 0.090 0.000 1.293 283 T HN 0.753 nan 8.240 nan 0.000 0.554 284 G N -0.783 108.026 108.800 0.014 0.000 4.222 284 G HA2 0.530 4.491 3.960 0.000 0.000 0.301 284 G HA3 0.530 4.491 3.960 0.000 0.000 0.301 284 G C 0.642 175.538 174.900 -0.007 0.000 1.171 284 G CA 0.026 45.104 45.100 -0.037 0.000 0.937 284 G HN 1.054 nan 8.290 nan 0.000 0.557 285 A N -0.072 122.759 122.820 0.018 0.000 2.423 285 A HA 0.638 4.958 4.320 0.000 0.000 0.246 285 A C 1.425 179.030 177.584 0.034 0.000 1.278 285 A CA 0.382 52.430 52.037 0.018 0.000 0.903 285 A CB 0.084 19.091 19.000 0.010 0.000 0.997 285 A HN 0.510 nan 8.150 nan 0.000 0.510 286 G N 0.244 109.097 108.800 0.089 0.000 2.563 286 G HA2 0.537 4.497 3.960 0.000 0.000 0.283 286 G HA3 0.537 4.497 3.960 0.000 0.000 0.283 286 G C -0.118 174.884 174.900 0.169 0.000 1.309 286 G CA -0.668 44.510 45.100 0.130 0.000 1.022 286 G HN 0.644 nan 8.290 nan 0.000 0.501 287 R N -0.975 119.610 120.500 0.142 0.000 2.739 287 R HA 0.578 4.918 4.340 0.000 0.000 0.271 287 R C -2.987 173.379 176.300 0.110 0.000 1.010 287 R CA -1.589 54.598 56.100 0.145 0.000 0.897 287 R CB 0.848 31.182 30.300 0.058 0.000 1.236 287 R HN 0.426 nan 8.270 nan 0.000 0.466 288 P HA 0.221 nan 4.420 nan 0.000 0.288 288 P C -0.891 176.529 177.300 0.200 0.000 1.267 288 P CA -0.145 63.048 63.100 0.155 0.000 0.815 288 P CB 0.906 32.664 31.700 0.097 0.000 0.989 289 D N 0.674 121.132 120.400 0.095 0.000 2.828 289 D HA -0.109 4.531 4.640 0.000 0.000 0.241 289 D C 0.222 176.494 176.300 -0.047 0.000 1.142 289 D CA 1.163 55.176 54.000 0.021 0.000 0.755 289 D CB -1.223 39.579 40.800 0.004 0.000 1.014 289 D HN 0.640 nan 8.370 nan 0.000 0.420 290 G N 0.145 108.942 108.800 -0.004 0.000 2.503 290 G HA2 0.702 4.662 3.960 0.000 0.000 0.257 290 G HA3 0.702 4.662 3.960 0.000 0.000 0.257 290 G C 0.686 175.495 174.900 -0.151 0.000 1.214 290 G CA 0.304 45.351 45.100 -0.089 0.000 0.839 290 G HN 0.999 nan 8.290 nan 0.000 0.559 291 G N -0.319 108.345 108.800 -0.227 0.000 2.336 291 G HA2 0.303 4.263 3.960 0.000 0.000 0.286 291 G HA3 0.303 4.263 3.960 0.000 0.000 0.286 291 G C 0.741 175.450 174.900 -0.319 0.000 1.269 291 G CA 0.449 45.411 45.100 -0.229 0.000 0.873 291 G HN 0.817 nan 8.290 nan 0.000 0.494 292 Q N -1.053 118.495 119.800 -0.421 0.000 2.173 292 Q HA -0.192 4.148 4.340 0.000 0.000 0.208 292 Q C 1.259 176.851 176.000 -0.680 0.000 0.989 292 Q CA 2.525 57.971 55.803 -0.595 0.000 0.872 292 Q CB -0.315 27.932 28.738 -0.819 0.000 0.909 292 Q HN 0.539 nan 8.270 nan 0.000 0.420 293 Y N -0.033 120.045 120.300 -0.370 0.000 2.507 293 Y HA 0.422 4.972 4.550 0.000 0.000 0.254 293 Y C -0.069 175.619 175.900 -0.354 0.000 1.171 293 Y CA -0.491 57.357 58.100 -0.420 0.000 1.238 293 Y CB 0.772 38.947 38.460 -0.475 0.000 1.148 293 Y HN -0.002 nan 8.280 nan 0.000 0.525 294 R N 0.548 120.835 120.500 -0.356 0.000 2.639 294 R HA 0.364 4.704 4.340 0.000 0.000 0.273 294 R C -0.437 175.540 176.300 -0.539 0.000 1.732 294 R CA -0.301 55.364 56.100 -0.726 0.000 1.586 294 R CB 0.908 30.484 30.300 -1.206 0.000 1.263 294 R HN 0.084 nan 8.270 nan 0.000 0.615 295 R N 0.184 120.551 120.500 -0.221 0.000 2.596 295 R HA 0.568 4.908 4.340 0.000 0.000 0.267 295 R C -0.390 175.965 176.300 0.091 0.000 1.026 295 R CA -0.480 55.540 56.100 -0.133 0.000 1.087 295 R CB 1.609 31.663 30.300 -0.410 0.000 1.132 295 R HN 0.211 nan 8.270 nan 0.000 0.531 296 S N 0.108 115.835 115.700 0.045 0.000 2.571 296 S HA 0.257 4.727 4.470 0.000 0.000 0.284 296 S C -0.708 173.864 174.600 -0.047 0.000 1.128 296 S CA -0.891 57.336 58.200 0.046 0.000 0.970 296 S CB 2.047 65.276 63.200 0.049 0.000 1.039 296 S HN 0.223 nan 8.310 nan 0.000 0.485 297 V N 3.051 122.918 119.914 -0.079 0.000 2.637 297 V HA 0.381 4.502 4.120 0.000 0.000 0.296 297 V C 0.273 176.106 176.094 -0.434 0.000 1.046 297 V CA 0.515 62.693 62.300 -0.203 0.000 1.066 297 V CB 1.280 33.011 31.823 -0.154 0.000 0.968 297 V HN 0.993 nan 8.190 nan 0.000 0.483 298 S N 4.774 120.091 115.700 -0.638 0.000 2.632 298 S HA 0.782 5.253 4.470 0.000 0.000 0.289 298 S C -0.765 173.372 174.600 -0.772 0.000 1.115 298 S CA -0.565 57.164 58.200 -0.786 0.000 0.889 298 S CB 1.954 64.580 63.200 -0.957 0.000 1.116 298 S HN 0.493 nan 8.310 nan 0.000 0.486 299 I N 1.275 121.616 120.570 -0.383 0.000 2.619 299 I HA 0.513 4.683 4.170 0.000 0.000 0.292 299 I C -1.066 175.169 176.117 0.196 0.000 1.100 299 I CA -0.419 60.852 61.300 -0.048 0.000 1.043 299 I CB 2.123 40.076 38.000 -0.079 0.000 1.239 299 I HN 0.446 nan 8.210 nan 0.000 0.420 300 D N 3.505 124.133 120.400 0.379 0.000 2.570 300 D HA 0.267 4.907 4.640 0.000 0.000 0.244 300 D C -1.185 175.235 176.300 0.199 0.000 1.178 300 D CA -0.514 53.658 54.000 0.287 0.000 0.881 300 D CB 2.853 43.820 40.800 0.279 0.000 1.453 300 D HN 0.474 nan 8.370 nan 0.000 0.447 301 E N 0.644 120.866 120.200 0.036 0.000 2.343 301 E HA 0.387 4.737 4.350 0.000 0.000 0.269 301 E C -0.827 175.498 176.600 -0.459 0.000 1.047 301 E CA -0.415 55.805 56.400 -0.300 0.000 0.874 301 E CB 1.133 30.559 29.700 -0.456 0.000 1.033 301 E HN 0.247 nan 8.360 nan 0.000 0.409 302 L N 4.583 125.421 121.223 -0.641 0.000 2.341 302 L HA 0.513 4.853 4.340 0.000 0.000 0.278 302 L C -1.589 174.792 176.870 -0.816 0.000 1.005 302 L CA -0.595 53.891 54.840 -0.590 0.000 0.818 302 L CB 0.543 42.337 42.059 -0.442 0.000 1.259 302 L HN 0.499 nan 8.230 nan 0.000 0.418 303 F N 3.238 122.961 119.950 -0.377 0.000 2.508 303 F HA 0.484 5.011 4.527 0.000 0.000 0.325 303 F C -0.721 174.832 175.800 -0.411 0.000 1.090 303 F CA -0.487 57.340 58.000 -0.289 0.000 0.945 303 F CB 1.468 40.374 39.000 -0.155 0.000 1.156 303 F HN 0.273 nan 8.300 nan 0.000 0.463 304 Y N 1.681 121.961 120.300 -0.035 0.000 2.361 304 Y HA 0.325 4.875 4.550 0.000 0.000 0.332 304 Y C 0.548 176.480 175.900 0.054 0.000 1.101 304 Y CA -0.705 57.360 58.100 -0.059 0.000 1.137 304 Y CB 0.830 39.203 38.460 -0.146 0.000 1.207 304 Y HN 0.500 nan 8.280 nan 0.000 0.463 305 N N 3.119 121.955 118.700 0.228 0.000 2.408 305 N HA 0.173 4.913 4.740 0.000 0.000 0.260 305 N C -1.704 173.920 175.510 0.190 0.000 1.242 305 N CA -1.412 51.739 53.050 0.168 0.000 0.959 305 N CB 0.631 39.194 38.487 0.128 0.000 1.201 305 N HN 0.343 nan 8.380 nan 0.000 0.511 306 P HA -0.078 nan 4.420 nan 0.000 0.217 306 P C 0.174 177.546 177.300 0.121 0.000 1.150 306 P CA 1.181 64.353 63.100 0.120 0.000 0.832 306 P CB 0.055 31.804 31.700 0.081 0.000 0.787 307 D N -2.231 118.241 120.400 0.118 0.000 2.363 307 D HA 0.115 4.755 4.640 0.000 0.000 0.226 307 D C 1.392 177.783 176.300 0.153 0.000 1.020 307 D CA 0.715 54.781 54.000 0.109 0.000 0.892 307 D CB -0.722 40.128 40.800 0.084 0.000 0.900 307 D HN 0.202 nan 8.370 nan 0.000 0.531 308 G N 0.012 108.949 108.800 0.229 0.000 2.213 308 G HA2 -0.302 3.658 3.960 0.000 0.000 0.236 308 G HA3 -0.302 3.658 3.960 0.000 0.000 0.236 308 G C 0.593 175.797 174.900 0.506 0.000 0.991 308 G CA 0.284 45.594 45.100 0.350 0.000 0.629 308 G HN 0.753 nan 8.290 nan 0.000 0.517 309 T N -0.005 114.771 114.554 0.370 0.000 2.926 309 T HA 0.594 4.944 4.350 0.000 0.000 0.307 309 T C 0.666 175.553 174.700 0.311 0.000 1.059 309 T CA -0.173 62.173 62.100 0.409 0.000 1.122 309 T CB 1.583 70.611 68.868 0.268 0.000 0.972 309 T HN 0.528 nan 8.240 nan 0.000 0.545 310 I N 1.995 122.664 120.570 0.165 0.000 2.396 310 I HA 0.272 4.442 4.170 0.000 0.000 0.292 310 I C 1.031 177.046 176.117 -0.170 0.000 0.999 310 I CA -0.981 60.167 61.300 -0.253 0.000 1.310 310 I CB 0.990 38.580 38.000 -0.685 0.000 1.404 310 I HN 0.542 nan 8.210 nan 0.000 0.496 311 K N 5.293 125.594 120.400 -0.165 0.000 2.414 311 K HA 0.145 4.465 4.320 0.000 0.000 0.272 311 K C 0.276 176.763 176.600 -0.188 0.000 0.993 311 K CA -0.387 55.833 56.287 -0.111 0.000 0.964 311 K CB 0.550 33.013 32.500 -0.062 0.000 0.925 311 K HN 0.518 nan 8.250 nan 0.000 0.487 312 R N 2.602 123.012 120.500 -0.149 0.000 2.570 312 R HA 0.015 4.355 4.340 0.000 0.000 0.277 312 R C 0.261 176.412 176.300 -0.249 0.000 1.039 312 R CA -0.391 55.588 56.100 -0.202 0.000 1.065 312 R CB 0.357 30.574 30.300 -0.138 0.000 0.964 312 R HN 0.429 nan 8.270 nan 0.000 0.428 313 I N 4.658 124.993 120.570 -0.393 0.000 2.710 313 I HA -0.043 4.127 4.170 0.000 0.000 0.286 313 I C 0.769 176.712 176.117 -0.289 0.000 1.181 313 I CA 0.421 61.454 61.300 -0.444 0.000 1.430 313 I CB 0.763 38.246 38.000 -0.862 0.000 1.367 313 I HN 0.362 nan 8.210 nan 0.000 0.577 317 T N 0.921 115.496 114.554 0.034 0.000 2.735 317 T HA -0.024 4.326 4.350 0.000 0.000 0.256 317 T C 1.917 176.622 174.700 0.008 0.000 1.042 317 T CA 1.611 63.720 62.100 0.015 0.000 1.147 317 T CB -0.354 68.518 68.868 0.006 0.000 0.865 317 T HN 0.832 nan 8.240 nan 0.000 0.421 318 E N 1.448 121.658 120.200 0.016 0.000 2.110 318 E HA 0.029 4.379 4.350 0.000 0.000 0.193 318 E C 1.706 178.319 176.600 0.022 0.000 0.988 318 E CA 0.951 57.360 56.400 0.015 0.000 0.804 318 E CB -0.966 28.747 29.700 0.021 0.000 0.745 318 E HN 0.544 nan 8.360 nan 0.000 0.458 319 G N 1.024 109.850 108.800 0.044 0.000 2.527 319 G HA2 -0.323 3.637 3.960 0.000 0.000 0.268 319 G HA3 -0.323 3.637 3.960 0.000 0.000 0.268 319 G C -0.240 174.712 174.900 0.086 0.000 1.175 319 G CA 0.203 45.341 45.100 0.064 0.000 0.962 319 G HN 0.326 nan 8.290 nan 0.000 0.560 320 V N 1.941 121.910 119.914 0.092 0.000 2.407 320 V HA 0.641 4.761 4.120 0.000 0.000 0.278 320 V C 1.160 177.316 176.094 0.103 0.000 1.037 320 V CA 0.336 62.719 62.300 0.139 0.000 0.900 320 V CB 0.833 32.772 31.823 0.194 0.000 0.983 320 V HN 1.769 nan 8.190 nan 0.000 0.459 321 A N 8.111 130.999 122.820 0.115 0.000 2.332 321 A HA 0.677 4.997 4.320 0.000 0.000 0.258 321 A C -2.343 175.289 177.584 0.081 0.000 1.087 321 A CA -1.147 50.939 52.037 0.083 0.000 0.802 321 A CB -0.150 18.898 19.000 0.081 0.000 1.042 321 A HN 0.713 nan 8.150 nan 0.000 0.489 322 P HA 0.164 nan 4.420 nan 0.000 0.271 322 P C -0.671 176.664 177.300 0.059 0.000 1.216 322 P CA -0.105 63.009 63.100 0.024 0.000 0.776 322 P CB 0.402 32.099 31.700 -0.005 0.000 0.881 323 N N 2.031 120.780 118.700 0.081 0.000 2.727 323 N HA 0.095 4.835 4.740 0.000 0.000 0.252 323 N C -0.992 174.565 175.510 0.078 0.000 1.283 323 N CA -0.469 52.644 53.050 0.104 0.000 0.782 323 N CB 0.537 39.148 38.487 0.206 0.000 1.199 323 N HN 0.238 nan 8.380 nan 0.000 0.520 324 K N 1.355 121.769 120.400 0.022 0.000 2.234 324 K HA 0.266 4.586 4.320 0.000 0.000 0.282 324 K C 0.519 177.097 176.600 -0.037 0.000 1.039 324 K CA -0.487 55.804 56.287 0.008 0.000 0.928 324 K CB 1.565 34.060 32.500 -0.009 0.000 1.039 324 K HN 0.221 nan 8.250 nan 0.000 0.470 325 S N 0.000 115.683 115.700 -0.028 0.000 2.498 325 S HA 0.000 4.470 4.470 0.000 0.000 0.327 325 S CA 0.000 58.156 58.200 -0.074 0.000 1.107 325 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 325 S HN 0.000 nan 8.310 nan 0.000 0.517