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 4csm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDFTKPETVL NLQNIRDELV RMEDSIIFKF IERSHFATCP SVYEANHPGL DATA SEQUENCE EIPNFKGSFL DWALSNLEIA HSRIRRFESP DETPFFPDKI QKSFLPSINY DATA SEQUENCE PQILAPYAPE VNYNDKIKKV YIEKIIPLIS KRDGDDKNNF GSVATRDIEC DATA SEQUENCE LQSLSRRIHF GKFVAEAKFQ SDIPLYTKLI KSKDVEGIMK NITNSAVEEK DATA SEQUENCE ILERLTKKAE VYGVDPTXXX XERRITPEYL VKIYKEIVIP ITKEVEVEYL DATA SEQUENCE LRRLEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.145 176.300 -0.258 0.000 1.140 1 M CA 0.000 55.188 55.300 -0.187 0.000 0.988 1 M CB 0.000 32.460 32.600 -0.233 0.000 1.302 2 D N 2.661 122.965 120.400 -0.160 0.000 2.317 2 D HA 0.252 4.907 4.640 0.025 0.000 0.234 2 D C 0.343 176.630 176.300 -0.022 0.000 1.112 2 D CA -0.163 53.781 54.000 -0.092 0.000 0.840 2 D CB 0.649 41.440 40.800 -0.015 0.000 1.078 2 D HN 0.476 nan 8.370 nan 0.000 0.486 3 F N 1.692 121.683 119.950 0.069 0.000 2.664 3 F HA -0.065 4.477 4.527 0.026 0.000 0.297 3 F C 2.240 178.134 175.800 0.157 0.000 1.164 3 F CA 1.073 59.141 58.000 0.113 0.000 1.472 3 F CB -0.518 38.581 39.000 0.165 0.000 1.108 3 F HN 0.436 nan 8.300 nan 0.000 0.596 4 T N -4.305 110.411 114.554 0.270 0.000 3.085 4 T HA 0.167 4.532 4.350 0.025 0.000 0.264 4 T C 0.490 175.267 174.700 0.129 0.000 1.019 4 T CA -0.224 61.989 62.100 0.188 0.000 0.910 4 T CB 0.112 69.054 68.868 0.124 0.000 1.059 4 T HN -0.218 nan 8.240 nan 0.000 0.542 5 K N 2.086 122.559 120.400 0.123 0.000 2.592 5 K HA 0.350 4.685 4.320 0.025 0.000 0.212 5 K C -2.517 174.143 176.600 0.100 0.000 1.013 5 K CA -2.356 53.982 56.287 0.085 0.000 1.034 5 K CB 1.788 34.319 32.500 0.052 0.000 1.292 5 K HN -0.022 nan 8.250 nan 0.000 0.521 6 P HA -0.296 nan 4.420 nan 0.000 0.217 6 P C 1.321 178.684 177.300 0.105 0.000 1.158 6 P CA 1.608 64.786 63.100 0.131 0.000 0.887 6 P CB 0.372 32.138 31.700 0.110 0.000 0.792 7 E N -0.245 120.002 120.200 0.078 0.000 2.171 7 E HA -0.220 4.145 4.350 0.025 0.000 0.197 7 E C 1.581 178.211 176.600 0.050 0.000 0.997 7 E CA 2.405 58.843 56.400 0.063 0.000 0.810 7 E CB -1.997 27.733 29.700 0.050 0.000 0.738 7 E HN 0.361 nan 8.360 nan 0.000 0.467 8 T N -1.669 112.908 114.554 0.038 0.000 3.055 8 T HA 0.089 4.454 4.350 0.025 0.000 0.265 8 T C 1.968 176.662 174.700 -0.009 0.000 1.111 8 T CA 0.798 62.903 62.100 0.009 0.000 1.118 8 T CB -0.084 68.779 68.868 -0.009 0.000 0.909 8 T HN 0.053 nan 8.240 nan 0.000 0.501 9 V N 0.858 120.785 119.914 0.022 0.000 2.825 9 V HA 0.296 4.431 4.120 0.025 0.000 0.246 9 V C 1.982 178.126 176.094 0.083 0.000 1.068 9 V CA 0.691 62.999 62.300 0.013 0.000 1.088 9 V CB -0.375 31.521 31.823 0.123 0.000 0.733 9 V HN 0.459 nan 8.190 nan 0.000 0.468 10 L N 1.482 122.767 121.223 0.105 0.000 2.805 10 L HA 0.271 4.626 4.340 0.025 0.000 0.237 10 L C 0.426 177.343 176.870 0.078 0.000 1.252 10 L CA -0.004 54.904 54.840 0.113 0.000 1.064 10 L CB -0.459 41.668 42.059 0.114 0.000 1.361 10 L HN 0.253 nan 8.230 nan 0.000 0.474 11 N N 0.840 119.573 118.700 0.055 0.000 2.469 11 N HA 0.077 4.832 4.740 0.025 0.000 0.253 11 N C 0.609 176.142 175.510 0.038 0.000 0.970 11 N CA -0.418 52.656 53.050 0.040 0.000 0.940 11 N CB 1.533 40.033 38.487 0.022 0.000 1.128 11 N HN 0.011 nan 8.380 nan 0.000 0.503 12 L N 3.547 124.797 121.223 0.045 0.000 2.129 12 L HA -0.161 4.194 4.340 0.025 0.000 0.212 12 L C 1.996 178.884 176.870 0.029 0.000 1.087 12 L CA 1.951 56.818 54.840 0.046 0.000 0.757 12 L CB -0.470 41.617 42.059 0.047 0.000 0.896 12 L HN 0.690 nan 8.230 nan 0.000 0.434 13 Q N -0.479 119.332 119.800 0.017 0.000 2.046 13 Q HA -0.163 4.192 4.340 0.025 0.000 0.200 13 Q C 2.021 178.016 176.000 -0.009 0.000 0.975 13 Q CA 1.857 57.663 55.803 0.004 0.000 0.836 13 Q CB -0.286 28.453 28.738 0.002 0.000 0.896 13 Q HN 0.542 nan 8.270 nan 0.000 0.428 14 N N 0.136 118.829 118.700 -0.012 0.000 2.094 14 N HA -0.157 4.598 4.740 0.025 0.000 0.191 14 N C 1.727 177.211 175.510 -0.044 0.000 1.023 14 N CA 1.649 54.679 53.050 -0.033 0.000 0.857 14 N CB -0.357 38.107 38.487 -0.038 0.000 1.013 14 N HN 0.382 nan 8.380 nan 0.000 0.426 15 I N 0.717 121.280 120.570 -0.012 0.000 2.226 15 I HA -0.226 3.959 4.170 0.025 0.000 0.245 15 I C 2.282 178.378 176.117 -0.034 0.000 1.100 15 I CA 1.031 62.337 61.300 0.011 0.000 1.374 15 I CB -0.225 37.831 38.000 0.093 0.000 1.057 15 I HN 0.075 nan 8.210 nan 0.000 0.413 16 R N 0.789 121.277 120.500 -0.019 0.000 2.081 16 R HA -0.154 4.201 4.340 0.025 0.000 0.235 16 R C 1.959 178.220 176.300 -0.065 0.000 1.131 16 R CA 1.588 57.669 56.100 -0.032 0.000 0.960 16 R CB -0.377 29.917 30.300 -0.010 0.000 0.856 16 R HN 0.383 nan 8.270 nan 0.000 0.436 17 D N 0.488 120.849 120.400 -0.065 0.000 2.104 17 D HA -0.195 4.460 4.640 0.025 0.000 0.194 17 D C 1.799 178.033 176.300 -0.109 0.000 0.994 17 D CA 1.271 55.227 54.000 -0.074 0.000 0.830 17 D CB -0.207 40.555 40.800 -0.063 0.000 0.959 17 D HN 0.155 nan 8.370 nan 0.000 0.452 18 E N 0.698 120.808 120.200 -0.150 0.000 2.110 18 E HA -0.103 4.262 4.350 0.025 0.000 0.193 18 E C 2.165 178.593 176.600 -0.286 0.000 0.988 18 E CA 0.617 56.884 56.400 -0.222 0.000 0.804 18 E CB -0.369 29.162 29.700 -0.282 0.000 0.745 18 E HN 0.268 nan 8.360 nan 0.000 0.458 19 L N -0.548 120.507 121.223 -0.280 0.000 2.275 19 L HA -0.099 4.256 4.340 0.025 0.000 0.215 19 L C 2.145 178.941 176.870 -0.123 0.000 1.119 19 L CA 0.403 55.097 54.840 -0.243 0.000 0.790 19 L CB -0.167 41.794 42.059 -0.162 0.000 0.919 19 L HN 0.097 nan 8.230 nan 0.000 0.443 20 V N -0.394 119.454 119.914 -0.109 0.000 2.346 20 V HA -0.173 3.962 4.120 0.025 0.000 0.244 20 V C 2.469 178.511 176.094 -0.086 0.000 1.037 20 V CA 1.348 63.597 62.300 -0.085 0.000 1.029 20 V CB -0.583 31.196 31.823 -0.074 0.000 0.663 20 V HN 0.402 nan 8.190 nan 0.000 0.454 21 R N 0.032 120.477 120.500 -0.091 0.000 2.127 21 R HA -0.124 4.231 4.340 0.025 0.000 0.238 21 R C 2.233 178.484 176.300 -0.082 0.000 1.134 21 R CA 1.565 57.621 56.100 -0.073 0.000 0.975 21 R CB -0.438 29.820 30.300 -0.070 0.000 0.865 21 R HN 0.451 nan 8.270 nan 0.000 0.447 22 M N 0.426 119.966 119.600 -0.101 0.000 2.374 22 M HA -0.109 4.386 4.480 0.025 0.000 0.264 22 M C 1.644 177.903 176.300 -0.068 0.000 1.067 22 M CA 1.425 56.673 55.300 -0.087 0.000 1.103 22 M CB -0.222 32.312 32.600 -0.111 0.000 1.402 22 M HN 0.190 nan 8.290 nan 0.000 0.444 23 E N 1.170 121.334 120.200 -0.060 0.000 2.058 23 E HA -0.215 4.151 4.350 0.025 0.000 0.194 23 E C 1.380 177.886 176.600 -0.157 0.000 0.997 23 E CA 1.772 58.131 56.400 -0.069 0.000 0.801 23 E CB -0.251 29.363 29.700 -0.142 0.000 0.746 23 E HN 0.580 nan 8.360 nan 0.000 0.450 24 D N 0.517 120.791 120.400 -0.210 0.000 2.084 24 D HA -0.132 4.523 4.640 0.025 0.000 0.194 24 D C 2.092 177.954 176.300 -0.731 0.000 0.990 24 D CA 1.512 55.231 54.000 -0.468 0.000 0.826 24 D CB -0.220 40.354 40.800 -0.376 0.000 0.971 24 D HN -0.047 nan 8.370 nan 0.000 0.453 25 S N 0.274 115.771 115.700 -0.338 0.000 2.372 25 S HA -0.206 4.279 4.470 0.025 0.000 0.227 25 S C 2.107 176.621 174.600 -0.143 0.000 1.044 25 S CA 0.930 59.059 58.200 -0.120 0.000 1.050 25 S CB -0.472 62.710 63.200 -0.029 0.000 0.901 25 S HN 0.267 nan 8.310 nan 0.000 0.447 26 I N 1.155 121.592 120.570 -0.223 0.000 2.315 26 I HA -0.165 4.020 4.170 0.025 0.000 0.248 26 I C 2.074 177.909 176.117 -0.471 0.000 1.117 26 I CA 1.067 62.127 61.300 -0.400 0.000 1.404 26 I CB -0.497 37.266 38.000 -0.395 0.000 1.071 26 I HN 0.244 nan 8.210 nan 0.000 0.419 27 I N 0.304 120.716 120.570 -0.264 0.000 2.163 27 I HA -0.310 3.875 4.170 0.025 0.000 0.243 27 I C 2.463 178.657 176.117 0.128 0.000 1.085 27 I CA 1.549 62.828 61.300 -0.035 0.000 1.347 27 I CB -0.513 37.471 38.000 -0.027 0.000 1.044 27 I HN 0.066 nan 8.210 nan 0.000 0.408 28 F N 1.512 121.489 119.950 0.046 0.000 2.065 28 F HA -0.252 4.289 4.527 0.025 0.000 0.298 28 F C 2.482 178.334 175.800 0.087 0.000 1.112 28 F CA 1.467 59.489 58.000 0.037 0.000 1.212 28 F CB -1.266 37.719 39.000 -0.024 0.000 0.975 28 F HN -0.054 nan 8.300 nan 0.000 0.476 29 K N -0.457 120.089 120.400 0.244 0.000 2.103 29 K HA -0.145 4.190 4.320 0.025 0.000 0.207 29 K C 1.998 178.814 176.600 0.360 0.000 1.048 29 K CA 1.122 57.539 56.287 0.217 0.000 0.930 29 K CB -0.826 31.728 32.500 0.090 0.000 0.716 29 K HN 0.056 nan 8.250 nan 0.000 0.444 30 F N 0.773 120.849 119.950 0.209 0.000 2.113 30 F HA -0.101 4.441 4.527 0.025 0.000 0.297 30 F C 2.029 177.928 175.800 0.165 0.000 1.103 30 F CA 0.515 58.632 58.000 0.195 0.000 1.248 30 F CB -0.710 38.397 39.000 0.178 0.000 0.999 30 F HN -0.089 nan 8.300 nan 0.000 0.475 31 I N 0.094 120.893 120.570 0.381 0.000 2.194 31 I HA -0.255 3.930 4.170 0.025 0.000 0.246 31 I C 2.311 178.533 176.117 0.174 0.000 1.093 31 I CA 1.402 62.840 61.300 0.230 0.000 1.355 31 I CB -1.122 37.035 38.000 0.261 0.000 1.046 31 I HN 0.164 nan 8.210 nan 0.000 0.413 32 E N 0.506 120.870 120.200 0.273 0.000 2.017 32 E HA -0.247 4.118 4.350 0.025 0.000 0.193 32 E C 2.237 179.056 176.600 0.363 0.000 0.997 32 E CA 1.103 57.699 56.400 0.327 0.000 0.804 32 E CB -0.432 29.449 29.700 0.302 0.000 0.757 32 E HN 0.261 nan 8.360 nan 0.000 0.448 33 R N 1.562 122.281 120.500 0.365 0.000 2.117 33 R HA -0.123 4.232 4.340 0.025 0.000 0.243 33 R C 2.265 178.746 176.300 0.302 0.000 1.143 33 R CA 1.862 58.200 56.100 0.397 0.000 0.968 33 R CB -0.863 29.668 30.300 0.385 0.000 0.863 33 R HN 0.196 nan 8.270 nan 0.000 0.444 34 S N -0.549 115.233 115.700 0.137 0.000 2.462 34 S HA -0.191 4.295 4.470 0.025 0.000 0.243 34 S C 1.572 176.106 174.600 -0.110 0.000 1.003 34 S CA 1.172 59.369 58.200 -0.004 0.000 0.970 34 S CB -0.660 62.492 63.200 -0.080 0.000 0.762 34 S HN 0.466 nan 8.310 nan 0.000 0.510 35 H N 0.349 119.409 119.070 -0.018 0.000 2.462 35 H HA 0.252 4.823 4.556 0.025 0.000 0.292 35 H C 0.112 175.180 175.328 -0.433 0.000 1.049 35 H CA 0.680 56.548 56.048 -0.300 0.000 1.334 35 H CB -0.134 29.298 29.762 -0.549 0.000 1.404 35 H HN 0.492 nan 8.280 nan 0.000 0.544 36 F N -0.405 119.649 119.950 0.173 0.000 2.457 36 F HA 0.542 5.085 4.527 0.027 0.000 0.330 36 F C 0.931 176.795 175.800 0.106 0.000 1.069 36 F CA -0.979 57.101 58.000 0.133 0.000 1.009 36 F CB 0.585 39.668 39.000 0.139 0.000 1.276 36 F HN -0.098 nan 8.300 nan 0.000 0.492 37 A N 0.100 123.101 122.820 0.301 0.000 2.292 37 A HA 0.320 4.655 4.320 0.025 0.000 0.265 37 A C 1.420 179.126 177.584 0.204 0.000 1.133 37 A CA 0.295 52.450 52.037 0.197 0.000 0.807 37 A CB -0.425 18.672 19.000 0.162 0.000 1.102 37 A HN 0.935 nan 8.150 nan 0.000 0.502 38 T N -2.698 111.947 114.554 0.151 0.000 2.720 38 T HA -0.172 4.193 4.350 0.025 0.000 0.268 38 T C 0.834 175.676 174.700 0.237 0.000 1.037 38 T CA 1.091 63.282 62.100 0.151 0.000 1.144 38 T CB -1.389 67.534 68.868 0.092 0.000 0.864 38 T HN 1.432 nan 8.240 nan 0.000 0.444 39 C N 2.519 121.928 119.300 0.182 0.000 3.165 39 C HA -0.053 4.422 4.460 0.025 0.000 0.279 39 C C -0.847 174.160 174.990 0.027 0.000 1.188 39 C CA -0.569 58.517 59.018 0.114 0.000 2.448 39 C CB -2.211 25.590 27.740 0.102 0.000 1.516 39 C HN 0.452 nan 8.230 nan 0.000 0.491 40 P HA -0.139 nan 4.420 nan 0.000 0.214 40 P C 1.679 178.932 177.300 -0.078 0.000 1.163 40 P CA 2.261 65.426 63.100 0.108 0.000 0.889 40 P CB 0.047 31.784 31.700 0.061 0.000 0.790 41 S N -0.707 114.800 115.700 -0.322 0.000 2.407 41 S HA -0.151 4.334 4.470 0.025 0.000 0.235 41 S C 1.911 176.041 174.600 -0.783 0.000 1.036 41 S CA 1.352 59.157 58.200 -0.657 0.000 1.013 41 S CB -1.400 61.247 63.200 -0.922 0.000 0.820 41 S HN -0.022 nan 8.310 nan 0.000 0.476 42 V N 0.153 119.455 119.914 -1.020 0.000 2.720 42 V HA -0.151 3.984 4.120 0.025 0.000 0.256 42 V C 1.486 177.155 176.094 -0.709 0.000 1.082 42 V CA 1.457 63.131 62.300 -1.043 0.000 1.101 42 V CB -0.867 30.173 31.823 -1.305 0.000 0.693 42 V HN 0.566 nan 8.190 nan 0.000 0.479 43 Y N -0.686 119.560 120.300 -0.090 0.000 2.507 43 Y HA 0.279 4.844 4.550 0.025 0.000 0.263 43 Y C 1.323 177.252 175.900 0.049 0.000 1.093 43 Y CA -0.905 57.209 58.100 0.023 0.000 1.285 43 Y CB 0.007 38.478 38.460 0.017 0.000 1.115 43 Y HN 0.225 nan 8.280 nan 0.000 0.533 44 E N 2.073 122.345 120.200 0.120 0.000 2.417 44 E HA 0.316 4.681 4.350 0.025 0.000 0.261 44 E C -0.064 176.628 176.600 0.153 0.000 1.000 44 E CA -0.281 56.205 56.400 0.144 0.000 0.919 44 E CB 0.602 30.416 29.700 0.190 0.000 0.955 44 E HN 0.277 nan 8.360 nan 0.000 0.455 45 A N 4.863 127.763 122.820 0.134 0.000 2.462 45 A HA 0.059 4.394 4.320 0.025 0.000 0.243 45 A C 0.109 177.752 177.584 0.098 0.000 1.076 45 A CA 0.056 52.159 52.037 0.109 0.000 0.773 45 A CB -0.126 18.915 19.000 0.069 0.000 1.010 45 A HN 0.980 nan 8.150 nan 0.000 0.493 46 N N 0.481 119.233 118.700 0.087 0.000 2.678 46 N HA -0.219 4.536 4.740 0.025 0.000 0.268 46 N C -0.362 175.201 175.510 0.089 0.000 1.010 46 N CA 1.384 54.475 53.050 0.069 0.000 0.784 46 N CB -1.314 37.176 38.487 0.004 0.000 0.905 46 N HN 0.888 nan 8.380 nan 0.000 0.552 47 H N 1.332 120.426 119.070 0.041 0.000 2.848 47 H HA 0.196 4.766 4.556 0.024 0.000 0.317 47 H C -2.047 173.299 175.328 0.030 0.000 1.046 47 H CA -1.621 54.445 56.048 0.030 0.000 1.470 47 H CB 0.846 30.620 29.762 0.020 0.000 1.483 47 H HN 0.146 nan 8.280 nan 0.000 0.548 48 P HA 0.108 nan 4.420 nan 0.000 0.269 48 P C 0.428 177.632 177.300 -0.159 0.000 1.263 48 P CA 0.826 63.805 63.100 -0.201 0.000 0.813 48 P CB 0.705 32.278 31.700 -0.211 0.000 0.868 49 G N 2.974 111.802 108.800 0.046 0.000 2.624 49 G HA2 -0.166 3.809 3.960 0.025 0.000 0.190 49 G HA3 -0.166 3.809 3.960 0.025 0.000 0.190 49 G C 0.458 175.490 174.900 0.220 0.000 1.008 49 G CA -0.225 44.967 45.100 0.154 0.000 0.731 49 G HN 0.459 nan 8.290 nan 0.000 0.478 50 L N 1.313 122.691 121.223 0.259 0.000 3.086 50 L HA 0.277 4.632 4.340 0.025 0.000 0.274 50 L C 0.341 177.280 176.870 0.116 0.000 1.184 50 L CA -0.206 54.774 54.840 0.233 0.000 1.002 50 L CB 0.434 42.681 42.059 0.313 0.000 1.383 50 L HN 0.272 nan 8.230 nan 0.000 0.582 51 E N 2.000 122.246 120.200 0.078 0.000 2.966 51 E HA -0.062 4.303 4.350 0.025 0.000 0.254 51 E C -0.439 176.115 176.600 -0.078 0.000 0.923 51 E CA 1.072 57.479 56.400 0.012 0.000 0.960 51 E CB -0.216 29.486 29.700 0.004 0.000 0.901 51 E HN 0.242 nan 8.360 nan 0.000 0.525 52 I N 4.820 125.306 120.570 -0.141 0.000 2.330 52 I HA 0.250 4.435 4.170 0.025 0.000 0.289 52 I C -2.069 173.942 176.117 -0.176 0.000 1.001 52 I CA -2.702 58.391 61.300 -0.344 0.000 1.193 52 I CB 1.447 38.932 38.000 -0.858 0.000 1.345 52 I HN 0.280 nan 8.210 nan 0.000 0.461 53 P HA -0.092 nan 4.420 nan 0.000 0.261 53 P C -0.115 177.173 177.300 -0.020 0.000 1.165 53 P CA 0.505 63.567 63.100 -0.064 0.000 0.759 53 P CB 0.175 31.838 31.700 -0.062 0.000 0.772 54 N N 0.676 119.384 118.700 0.014 0.000 2.727 54 N HA -0.237 4.518 4.740 0.025 0.000 0.249 54 N C -0.755 174.833 175.510 0.131 0.000 1.048 54 N CA 0.996 54.075 53.050 0.047 0.000 0.714 54 N CB -1.200 37.314 38.487 0.045 0.000 0.959 54 N HN 0.353 nan 8.380 nan 0.000 0.544 55 F N 0.533 120.423 119.950 -0.099 0.000 2.630 55 F HA 0.361 4.902 4.527 0.023 0.000 0.325 55 F C -1.042 174.708 175.800 -0.082 0.000 1.184 55 F CA -0.732 57.206 58.000 -0.105 0.000 1.011 55 F CB 1.142 40.012 39.000 -0.218 0.000 1.268 55 F HN -0.227 nan 8.300 nan 0.000 0.480 56 K N 4.466 124.442 120.400 -0.706 0.000 2.235 56 K HA 0.839 5.174 4.320 0.025 0.000 0.266 56 K C -0.257 175.736 176.600 -1.012 0.000 0.980 56 K CA -0.666 55.282 56.287 -0.564 0.000 0.849 56 K CB 1.776 34.101 32.500 -0.292 0.000 1.098 56 K HN 0.986 nan 8.250 nan 0.000 0.445 57 G N 0.698 109.163 108.800 -0.559 0.000 2.359 57 G HA2 -0.047 3.929 3.960 0.025 0.000 0.314 57 G HA3 -0.047 3.929 3.960 0.025 0.000 0.314 57 G C -0.921 174.062 174.900 0.138 0.000 1.364 57 G CA -0.849 44.088 45.100 -0.272 0.000 0.978 57 G HN 0.548 nan 8.290 nan 0.000 0.615 58 S N -0.801 115.065 115.700 0.276 0.000 2.669 58 S HA 0.602 5.087 4.470 0.025 0.000 0.270 58 S C 1.220 176.057 174.600 0.396 0.000 1.225 58 S CA 0.317 58.697 58.200 0.299 0.000 0.991 58 S CB 1.320 64.674 63.200 0.257 0.000 0.987 58 S HN 1.377 nan 8.310 nan 0.000 0.552 59 F N 0.850 120.870 119.950 0.117 0.000 2.095 59 F HA -0.086 4.459 4.527 0.030 0.000 0.298 59 F C 1.950 177.835 175.800 0.142 0.000 1.104 59 F CA 1.765 59.820 58.000 0.092 0.000 1.232 59 F CB -0.577 38.364 39.000 -0.098 0.000 0.987 59 F HN 0.579 nan 8.300 nan 0.000 0.475 60 L N 0.796 122.244 121.223 0.376 0.000 2.013 60 L HA -0.273 4.082 4.340 0.025 0.000 0.212 60 L C 2.074 179.117 176.870 0.289 0.000 1.073 60 L CA 2.312 57.334 54.840 0.304 0.000 0.753 60 L CB -1.183 41.065 42.059 0.315 0.000 0.890 60 L HN 0.117 nan 8.230 nan 0.000 0.432 61 D N -1.229 119.400 120.400 0.382 0.000 2.116 61 D HA -0.277 4.378 4.640 0.025 0.000 0.193 61 D C 1.770 178.275 176.300 0.342 0.000 0.998 61 D CA 1.709 56.003 54.000 0.490 0.000 0.836 61 D CB -0.489 40.667 40.800 0.593 0.000 0.951 61 D HN 0.581 nan 8.370 nan 0.000 0.449 62 W N 1.819 123.102 121.300 -0.029 0.000 2.354 62 W HA -0.064 4.605 4.660 0.014 0.000 0.315 62 W C 2.543 178.841 176.519 -0.368 0.000 1.206 62 W CA 1.983 59.004 57.345 -0.541 0.000 1.290 62 W CB -0.733 28.197 29.460 -0.883 0.000 1.152 62 W HN -0.021 nan 8.180 nan 0.000 0.489 63 A N 0.090 122.785 122.820 -0.208 0.000 1.917 63 A HA -0.238 4.097 4.320 0.025 0.000 0.219 63 A C 1.983 179.445 177.584 -0.203 0.000 1.182 63 A CA 2.101 53.973 52.037 -0.274 0.000 0.633 63 A CB -1.295 17.670 19.000 -0.058 0.000 0.819 63 A HN 0.396 nan 8.150 nan 0.000 0.448 64 L N 0.854 122.042 121.223 -0.057 0.000 2.056 64 L HA -0.126 4.229 4.340 0.025 0.000 0.207 64 L C 2.731 179.583 176.870 -0.030 0.000 1.078 64 L CA 2.884 57.723 54.840 -0.001 0.000 0.749 64 L CB -0.898 41.256 42.059 0.158 0.000 0.901 64 L HN 0.517 nan 8.230 nan 0.000 0.433 65 S N -0.556 115.039 115.700 -0.174 0.000 2.348 65 S HA -0.178 4.307 4.470 0.025 0.000 0.221 65 S C 1.862 176.319 174.600 -0.239 0.000 1.033 65 S CA 1.142 59.149 58.200 -0.321 0.000 1.010 65 S CB -0.995 61.897 63.200 -0.512 0.000 0.891 65 S HN 0.534 nan 8.310 nan 0.000 0.442 66 N N 2.116 120.579 118.700 -0.394 0.000 2.018 66 N HA -0.082 4.673 4.740 0.025 0.000 0.196 66 N C 1.735 177.134 175.510 -0.185 0.000 1.043 66 N CA 1.478 54.298 53.050 -0.383 0.000 0.856 66 N CB -0.975 37.111 38.487 -0.668 0.000 1.042 66 N HN 0.382 nan 8.380 nan 0.000 0.423 67 L N 2.132 123.257 121.223 -0.163 0.000 2.081 67 L HA -0.170 4.185 4.340 0.025 0.000 0.212 67 L C 1.996 178.886 176.870 0.033 0.000 1.080 67 L CA 1.698 56.512 54.840 -0.044 0.000 0.754 67 L CB -0.375 41.628 42.059 -0.094 0.000 0.893 67 L HN 0.198 nan 8.230 nan 0.000 0.433 68 E N -0.152 120.070 120.200 0.037 0.000 2.110 68 E HA -0.222 4.143 4.350 0.025 0.000 0.193 68 E C 2.211 178.982 176.600 0.286 0.000 0.988 68 E CA 1.827 58.358 56.400 0.217 0.000 0.804 68 E CB -0.325 29.526 29.700 0.251 0.000 0.745 68 E HN 0.781 nan 8.360 nan 0.000 0.458 69 I N -1.223 119.438 120.570 0.151 0.000 2.394 69 I HA -0.089 4.096 4.170 0.025 0.000 0.251 69 I C 2.490 178.701 176.117 0.158 0.000 1.136 69 I CA 0.992 62.383 61.300 0.151 0.000 1.425 69 I CB -0.542 37.504 38.000 0.078 0.000 1.079 69 I HN -0.127 nan 8.210 nan 0.000 0.425 70 A N 1.843 124.745 122.820 0.137 0.000 1.845 70 A HA -0.221 4.114 4.320 0.025 0.000 0.215 70 A C 2.269 179.927 177.584 0.124 0.000 1.195 70 A CA 1.831 53.933 52.037 0.109 0.000 0.616 70 A CB -1.482 17.585 19.000 0.112 0.000 0.832 70 A HN 0.590 nan 8.150 nan 0.000 0.443 71 H N -1.044 118.025 119.070 -0.002 0.000 2.456 71 H HA -0.088 4.482 4.556 0.023 0.000 0.296 71 H C 2.557 177.821 175.328 -0.107 0.000 1.079 71 H CA 1.153 57.148 56.048 -0.089 0.000 1.322 71 H CB 0.058 29.720 29.762 -0.167 0.000 1.388 71 H HN 0.568 nan 8.280 nan 0.000 0.538 72 S N 0.687 116.496 115.700 0.182 0.000 2.356 72 S HA -0.135 4.351 4.470 0.025 0.000 0.223 72 S C 2.169 176.872 174.600 0.171 0.000 1.032 72 S CA 0.833 59.161 58.200 0.214 0.000 1.005 72 S CB 0.032 63.418 63.200 0.310 0.000 0.867 72 S HN 0.380 nan 8.310 nan 0.000 0.449 73 R N 0.884 121.501 120.500 0.196 0.000 2.105 73 R HA -0.048 4.307 4.340 0.025 0.000 0.239 73 R C 1.839 178.215 176.300 0.125 0.000 1.135 73 R CA 1.621 57.868 56.100 0.246 0.000 0.967 73 R CB -0.603 29.787 30.300 0.150 0.000 0.861 73 R HN 0.670 nan 8.270 nan 0.000 0.442 74 I N -1.099 119.491 120.570 0.033 0.000 3.832 74 I HA 0.193 4.378 4.170 0.025 0.000 0.324 74 I C -0.578 175.533 176.117 -0.010 0.000 1.447 74 I CA -0.242 61.050 61.300 -0.013 0.000 1.242 74 I CB -0.044 37.908 38.000 -0.079 0.000 1.212 74 I HN 0.068 nan 8.210 nan 0.000 0.415 75 R N 0.489 121.008 120.500 0.031 0.000 3.641 75 R HA -0.250 4.105 4.340 0.025 0.000 0.286 75 R C 1.471 177.753 176.300 -0.030 0.000 1.153 75 R CA 1.036 57.156 56.100 0.033 0.000 0.775 75 R CB -2.043 28.286 30.300 0.048 0.000 1.215 75 R HN 0.626 nan 8.270 nan 0.000 0.474 76 R N 0.688 121.084 120.500 -0.173 0.000 2.083 76 R HA -0.138 4.218 4.340 0.025 0.000 0.237 76 R C 1.249 177.308 176.300 -0.402 0.000 1.137 76 R CA 2.128 57.992 56.100 -0.392 0.000 0.951 76 R CB -0.133 29.739 30.300 -0.713 0.000 0.851 76 R HN 0.254 nan 8.270 nan 0.000 0.434 77 F N 0.591 120.591 119.950 0.083 0.000 2.811 77 F HA 0.126 4.666 4.527 0.022 0.000 0.301 77 F C 1.835 177.642 175.800 0.012 0.000 1.151 77 F CA 0.285 58.307 58.000 0.036 0.000 1.412 77 F CB -0.218 38.805 39.000 0.037 0.000 1.113 77 F HN 0.183 nan 8.300 nan 0.000 0.579 78 E N 0.078 120.373 120.200 0.158 0.000 2.516 78 E HA -0.076 4.289 4.350 0.025 0.000 0.199 78 E C 0.442 177.116 176.600 0.123 0.000 1.069 78 E CA 0.036 56.535 56.400 0.165 0.000 0.876 78 E CB 0.150 29.967 29.700 0.194 0.000 0.843 78 E HN 0.172 nan 8.360 nan 0.000 0.530 79 S N 0.264 115.922 115.700 -0.071 0.000 2.509 79 S HA 0.254 4.740 4.470 0.025 0.000 0.297 79 S C -1.733 172.582 174.600 -0.474 0.000 1.118 79 S CA -1.825 56.039 58.200 -0.561 0.000 1.074 79 S CB 1.432 64.397 63.200 -0.392 0.000 1.038 79 S HN 0.015 nan 8.310 nan 0.000 0.498 80 P HA -0.108 nan 4.420 nan 0.000 0.223 80 P C 0.393 177.576 177.300 -0.197 0.000 1.144 80 P CA 1.071 63.915 63.100 -0.426 0.000 0.783 80 P CB -0.009 31.408 31.700 -0.471 0.000 0.771 81 D N -1.379 118.922 120.400 -0.165 0.000 2.349 81 D HA 0.016 4.671 4.640 0.025 0.000 0.214 81 D C 0.231 176.577 176.300 0.077 0.000 1.063 81 D CA 0.282 54.300 54.000 0.031 0.000 0.847 81 D CB -0.029 40.809 40.800 0.065 0.000 0.933 81 D HN 0.118 nan 8.370 nan 0.000 0.513 82 E N 0.531 120.761 120.200 0.051 0.000 2.165 82 E HA 0.385 4.750 4.350 0.025 0.000 0.266 82 E C -0.739 175.976 176.600 0.191 0.000 0.889 82 E CA -0.361 56.146 56.400 0.179 0.000 0.756 82 E CB 2.009 31.818 29.700 0.182 0.000 1.131 82 E HN -0.096 nan 8.360 nan 0.000 0.411 83 T N 4.844 119.447 114.554 0.082 0.000 2.840 83 T HA 0.380 4.745 4.350 0.025 0.000 0.287 83 T C -2.389 172.177 174.700 -0.222 0.000 0.991 83 T CA -1.393 60.607 62.100 -0.167 0.000 0.964 83 T CB 1.834 70.397 68.868 -0.508 0.000 0.954 83 T HN 0.237 nan 8.240 nan 0.000 0.438 84 P HA 0.240 nan 4.420 nan 0.000 0.274 84 P C 0.130 177.255 177.300 -0.292 0.000 1.246 84 P CA -0.447 62.240 63.100 -0.689 0.000 0.795 84 P CB 0.935 31.912 31.700 -1.205 0.000 1.006 85 F N -0.459 119.292 119.950 -0.333 0.000 2.270 85 F HA 0.154 4.696 4.527 0.024 0.000 0.295 85 F C 1.324 176.770 175.800 -0.590 0.000 1.087 85 F CA 1.119 58.876 58.000 -0.406 0.000 1.365 85 F CB -0.487 38.276 39.000 -0.394 0.000 1.056 85 F HN 0.089 nan 8.300 nan 0.000 0.506 86 F N 1.407 121.371 119.950 0.023 0.000 2.389 86 F HA 0.331 4.877 4.527 0.031 0.000 0.327 86 F C -1.453 174.293 175.800 -0.090 0.000 1.204 86 F CA -2.492 55.504 58.000 -0.007 0.000 1.209 86 F CB 0.031 39.059 39.000 0.045 0.000 1.460 86 F HN -0.215 nan 8.300 nan 0.000 0.537 87 P HA -0.228 nan 4.420 nan 0.000 0.217 87 P C 0.448 177.726 177.300 -0.037 0.000 1.151 87 P CA 1.863 64.902 63.100 -0.102 0.000 0.849 87 P CB 0.236 31.859 31.700 -0.129 0.000 0.787 88 D N -1.384 119.022 120.400 0.010 0.000 2.349 88 D HA 0.023 4.678 4.640 0.025 0.000 0.214 88 D C 1.572 177.896 176.300 0.039 0.000 1.063 88 D CA 0.154 54.164 54.000 0.016 0.000 0.847 88 D CB -0.505 40.302 40.800 0.011 0.000 0.933 88 D HN 0.201 nan 8.370 nan 0.000 0.513 89 K N 0.359 120.800 120.400 0.069 0.000 2.387 89 K HA 0.185 4.520 4.320 0.025 0.000 0.198 89 K C -0.127 176.506 176.600 0.055 0.000 1.022 89 K CA -0.281 56.047 56.287 0.069 0.000 1.128 89 K CB 0.112 32.674 32.500 0.103 0.000 0.853 89 K HN 0.249 nan 8.250 nan 0.000 0.523 90 I N -0.550 120.048 120.570 0.047 0.000 2.392 90 I HA 0.333 4.518 4.170 0.025 0.000 0.295 90 I C -0.955 175.190 176.117 0.045 0.000 0.985 90 I CA -0.590 60.748 61.300 0.063 0.000 1.221 90 I CB 1.663 39.713 38.000 0.083 0.000 1.366 90 I HN -0.162 nan 8.210 nan 0.000 0.467 91 Q N 3.920 123.745 119.800 0.042 0.000 2.266 91 Q HA 0.494 4.849 4.340 0.025 0.000 0.261 91 Q C -0.534 175.448 176.000 -0.030 0.000 0.985 91 Q CA -0.822 54.972 55.803 -0.015 0.000 0.873 91 Q CB 1.620 30.320 28.738 -0.063 0.000 1.306 91 Q HN 0.642 nan 8.270 nan 0.000 0.447 92 K N 0.710 121.068 120.400 -0.070 0.000 2.319 92 K HA 0.198 4.533 4.320 0.025 0.000 0.265 92 K C -0.155 176.335 176.600 -0.184 0.000 1.000 92 K CA -0.120 56.124 56.287 -0.071 0.000 0.943 92 K CB 0.510 32.971 32.500 -0.065 0.000 0.950 92 K HN 0.824 nan 8.250 nan 0.000 0.485 93 S N 1.998 117.651 115.700 -0.079 0.000 2.655 93 S HA 0.302 4.787 4.470 0.025 0.000 0.265 93 S C -0.252 174.301 174.600 -0.078 0.000 1.240 93 S CA -0.714 57.464 58.200 -0.036 0.000 0.986 93 S CB 0.313 63.651 63.200 0.229 0.000 0.985 93 S HN 0.398 nan 8.310 nan 0.000 0.562 94 F N 0.781 120.736 119.950 0.009 0.000 2.318 94 F HA 0.741 5.273 4.527 0.008 0.000 0.356 94 F C -0.261 175.538 175.800 -0.002 0.000 1.109 94 F CA -1.508 56.494 58.000 0.003 0.000 1.234 94 F CB -0.742 38.258 39.000 0.001 0.000 1.545 94 F HN 0.343 nan 8.300 nan 0.000 0.534 95 L N 3.555 124.882 121.223 0.173 0.000 3.349 95 L HA 0.217 4.572 4.340 0.025 0.000 0.265 95 L C -2.519 174.383 176.870 0.054 0.000 0.964 95 L CA -1.504 53.396 54.840 0.101 0.000 1.103 95 L CB 2.610 44.730 42.059 0.102 0.000 1.838 95 L HN 0.155 nan 8.230 nan 0.000 0.527 96 P HA 0.050 nan 4.420 nan 0.000 0.261 96 P C -0.316 176.981 177.300 -0.005 0.000 1.183 96 P CA 0.134 63.239 63.100 0.008 0.000 0.761 96 P CB 0.891 32.592 31.700 0.001 0.000 0.785 97 S N 2.839 118.532 115.700 -0.012 0.000 2.585 97 S HA 0.236 4.721 4.470 0.025 0.000 0.273 97 S C 0.901 175.452 174.600 -0.082 0.000 1.339 97 S CA -0.503 57.679 58.200 -0.030 0.000 1.028 97 S CB 0.238 63.428 63.200 -0.016 0.000 0.906 97 S HN 0.326 nan 8.310 nan 0.000 0.528 98 I N 2.138 122.618 120.570 -0.151 0.000 2.519 98 I HA 0.169 4.354 4.170 0.025 0.000 0.287 98 I C 0.125 176.044 176.117 -0.330 0.000 1.047 98 I CA -0.222 60.902 61.300 -0.294 0.000 1.381 98 I CB 0.468 38.145 38.000 -0.538 0.000 1.417 98 I HN 0.600 nan 8.210 nan 0.000 0.540 99 N N 5.341 123.877 118.700 -0.274 0.000 2.817 99 N HA 0.278 5.033 4.740 0.025 0.000 0.234 99 N C -1.402 174.028 175.510 -0.135 0.000 1.066 99 N CA -0.545 52.411 53.050 -0.157 0.000 0.926 99 N CB 0.453 38.898 38.487 -0.071 0.000 1.176 99 N HN 0.378 nan 8.380 nan 0.000 0.506 100 Y N 2.324 122.619 120.300 -0.009 0.000 2.465 100 Y HA 0.142 4.707 4.550 0.024 0.000 0.331 100 Y C -1.188 174.709 175.900 -0.006 0.000 1.102 100 Y CA -1.648 56.445 58.100 -0.011 0.000 1.358 100 Y CB -0.080 38.345 38.460 -0.059 0.000 1.213 100 Y HN 0.389 nan 8.280 nan 0.000 0.525 101 P HA 0.108 nan 4.420 nan 0.000 0.276 101 P C -1.073 176.281 177.300 0.090 0.000 1.261 101 P CA -0.663 62.499 63.100 0.102 0.000 0.800 101 P CB 0.946 32.701 31.700 0.093 0.000 1.066 102 Q N 0.222 120.053 119.800 0.051 0.000 2.352 102 Q HA 0.206 4.561 4.340 0.025 0.000 0.260 102 Q C 0.642 176.663 176.000 0.034 0.000 0.976 102 Q CA 0.253 56.068 55.803 0.020 0.000 0.881 102 Q CB 1.032 29.767 28.738 -0.004 0.000 1.235 102 Q HN 0.433 nan 8.270 nan 0.000 0.419 103 I N 0.655 121.232 120.570 0.011 0.000 3.990 103 I HA 0.072 4.257 4.170 0.025 0.000 0.275 103 I C 0.143 176.247 176.117 -0.022 0.000 1.157 103 I CA 0.031 61.358 61.300 0.046 0.000 1.338 103 I CB 0.480 38.557 38.000 0.129 0.000 1.588 103 I HN 0.387 nan 8.210 nan 0.000 0.441 104 L N 1.199 122.352 121.223 -0.116 0.000 2.387 104 L HA 0.613 4.968 4.340 0.025 0.000 0.266 104 L C 0.320 177.084 176.870 -0.177 0.000 1.059 104 L CA -0.800 53.939 54.840 -0.168 0.000 0.801 104 L CB 1.095 42.953 42.059 -0.335 0.000 1.223 104 L HN 0.100 nan 8.230 nan 0.000 0.456 105 A N 1.348 124.021 122.820 -0.245 0.000 2.386 105 A HA 0.317 4.652 4.320 0.025 0.000 0.248 105 A C -1.703 175.568 177.584 -0.521 0.000 1.082 105 A CA -1.033 50.762 52.037 -0.404 0.000 0.789 105 A CB 0.002 18.653 19.000 -0.582 0.000 1.025 105 A HN 0.611 nan 8.150 nan 0.000 0.490 106 P HA -0.261 nan 4.420 nan 0.000 0.217 106 P C 0.897 178.065 177.300 -0.220 0.000 1.158 106 P CA 2.351 65.327 63.100 -0.206 0.000 0.887 106 P CB -0.240 31.412 31.700 -0.080 0.000 0.792 107 Y N -1.926 118.319 120.300 -0.092 0.000 2.680 107 Y HA 0.213 4.778 4.550 0.025 0.000 0.303 107 Y C 2.066 177.925 175.900 -0.069 0.000 1.166 107 Y CA -0.019 58.028 58.100 -0.088 0.000 1.344 107 Y CB -1.765 36.626 38.460 -0.116 0.000 1.002 107 Y HN -0.129 nan 8.280 nan 0.000 0.537 108 A N 2.122 124.666 122.820 -0.460 0.000 1.894 108 A HA -0.249 4.086 4.320 0.025 0.000 0.220 108 A C 0.247 177.788 177.584 -0.072 0.000 1.237 108 A CA 2.332 54.225 52.037 -0.239 0.000 0.660 108 A CB -1.964 16.866 19.000 -0.283 0.000 0.835 108 A HN 0.447 nan 8.150 nan 0.000 0.461 109 P HA -0.171 nan 4.420 nan 0.000 0.218 109 P C 0.982 178.255 177.300 -0.044 0.000 1.146 109 P CA 1.612 64.666 63.100 -0.077 0.000 0.820 109 P CB -0.125 31.530 31.700 -0.074 0.000 0.778 110 E N -1.019 119.186 120.200 0.007 0.000 2.208 110 E HA -0.040 4.325 4.350 0.025 0.000 0.193 110 E C 0.208 176.822 176.600 0.023 0.000 0.988 110 E CA 0.352 56.760 56.400 0.014 0.000 0.828 110 E CB -0.132 29.597 29.700 0.047 0.000 0.763 110 E HN 0.070 nan 8.360 nan 0.000 0.478 111 V N 3.253 123.224 119.914 0.095 0.000 2.381 111 V HA 0.057 4.192 4.120 0.025 0.000 0.257 111 V C 0.005 176.198 176.094 0.166 0.000 1.057 111 V CA -0.101 62.291 62.300 0.153 0.000 1.013 111 V CB -0.086 31.897 31.823 0.267 0.000 1.069 111 V HN 0.153 nan 8.190 nan 0.000 0.484 112 N N 4.106 122.840 118.700 0.057 0.000 2.607 112 N HA 0.245 5.001 4.740 0.025 0.000 0.271 112 N C -0.499 174.995 175.510 -0.026 0.000 1.142 112 N CA -0.484 52.624 53.050 0.097 0.000 0.810 112 N CB 1.131 39.550 38.487 -0.113 0.000 1.306 112 N HN 0.449 nan 8.380 nan 0.000 0.536 113 Y N 1.417 121.825 120.300 0.180 0.000 2.462 113 Y HA 0.218 4.784 4.550 0.025 0.000 0.293 113 Y C 1.609 177.445 175.900 -0.106 0.000 1.195 113 Y CA -0.203 57.872 58.100 -0.042 0.000 1.276 113 Y CB 0.027 38.396 38.460 -0.150 0.000 1.082 113 Y HN 0.461 nan 8.280 nan 0.000 0.514 114 N N 0.466 119.093 118.700 -0.121 0.000 2.272 114 N HA -0.199 4.556 4.740 0.025 0.000 0.185 114 N C 1.249 176.550 175.510 -0.349 0.000 1.014 114 N CA 1.381 54.121 53.050 -0.517 0.000 0.870 114 N CB -0.093 37.640 38.487 -1.256 0.000 0.975 114 N HN 0.505 nan 8.380 nan 0.000 0.433 115 D N 0.613 120.885 120.400 -0.213 0.000 2.117 115 D HA -0.127 4.528 4.640 0.025 0.000 0.198 115 D C 1.856 178.146 176.300 -0.016 0.000 0.982 115 D CA 0.885 54.820 54.000 -0.108 0.000 0.828 115 D CB 0.144 40.878 40.800 -0.110 0.000 0.967 115 D HN 0.335 nan 8.370 nan 0.000 0.464 116 K N 0.876 121.278 120.400 0.004 0.000 1.984 116 K HA -0.092 4.243 4.320 0.025 0.000 0.209 116 K C 2.411 179.060 176.600 0.082 0.000 1.046 116 K CA 0.662 56.986 56.287 0.060 0.000 0.934 116 K CB -0.123 32.452 32.500 0.125 0.000 0.717 116 K HN 0.011 nan 8.250 nan 0.000 0.438 117 I N 1.419 122.038 120.570 0.082 0.000 2.145 117 I HA -0.374 3.811 4.170 0.025 0.000 0.244 117 I C 2.642 178.883 176.117 0.206 0.000 1.075 117 I CA 1.638 63.009 61.300 0.119 0.000 1.332 117 I CB -0.345 37.710 38.000 0.093 0.000 1.033 117 I HN 0.304 nan 8.210 nan 0.000 0.410 118 K N 1.303 121.839 120.400 0.227 0.000 2.057 118 K HA -0.231 4.104 4.320 0.025 0.000 0.206 118 K C 2.268 179.015 176.600 0.245 0.000 1.050 118 K CA 1.488 57.968 56.287 0.322 0.000 0.935 118 K CB -0.034 32.692 32.500 0.378 0.000 0.715 118 K HN 0.141 nan 8.250 nan 0.000 0.439 119 K N 0.431 120.923 120.400 0.153 0.000 2.057 119 K HA -0.091 4.244 4.320 0.025 0.000 0.206 119 K C 1.974 178.619 176.600 0.074 0.000 1.050 119 K CA 1.080 57.427 56.287 0.101 0.000 0.935 119 K CB -0.028 32.512 32.500 0.065 0.000 0.715 119 K HN 0.092 nan 8.250 nan 0.000 0.439 120 V N 0.733 120.700 119.914 0.089 0.000 2.358 120 V HA -0.226 3.909 4.120 0.025 0.000 0.246 120 V C 1.988 178.115 176.094 0.054 0.000 1.047 120 V CA 1.795 64.127 62.300 0.055 0.000 1.035 120 V CB -0.526 31.330 31.823 0.056 0.000 0.658 120 V HN 0.482 nan 8.190 nan 0.000 0.452 121 Y N 0.877 121.183 120.300 0.010 0.000 2.165 121 Y HA -0.237 4.328 4.550 0.025 0.000 0.286 121 Y C 2.094 177.945 175.900 -0.081 0.000 1.155 121 Y CA 2.424 60.526 58.100 0.003 0.000 1.164 121 Y CB -0.281 38.227 38.460 0.079 0.000 0.978 121 Y HN 0.329 nan 8.280 nan 0.000 0.513 122 I N -0.105 120.404 120.570 -0.101 0.000 2.252 122 I HA -0.235 3.950 4.170 0.025 0.000 0.245 122 I C 1.878 177.795 176.117 -0.333 0.000 1.102 122 I CA 1.803 62.897 61.300 -0.343 0.000 1.385 122 I CB -0.269 37.620 38.000 -0.185 0.000 1.064 122 I HN 0.204 nan 8.210 nan 0.000 0.414 123 E N 0.322 120.413 120.200 -0.182 0.000 2.216 123 E HA -0.029 4.336 4.350 0.025 0.000 0.192 123 E C 2.043 178.549 176.600 -0.157 0.000 0.973 123 E CA 0.602 56.912 56.400 -0.150 0.000 0.851 123 E CB 0.234 29.885 29.700 -0.082 0.000 0.804 123 E HN 0.322 nan 8.360 nan 0.000 0.477 124 K N -0.018 120.291 120.400 -0.151 0.000 2.172 124 K HA 0.191 4.526 4.320 0.025 0.000 0.203 124 K C 2.044 178.513 176.600 -0.217 0.000 1.040 124 K CA 0.448 56.643 56.287 -0.154 0.000 0.974 124 K CB 0.182 32.622 32.500 -0.100 0.000 0.857 124 K HN 0.004 nan 8.250 nan 0.000 0.464 125 I N 1.613 122.032 120.570 -0.253 0.000 2.163 125 I HA -0.252 3.933 4.170 0.025 0.000 0.240 125 I C 2.188 178.048 176.117 -0.429 0.000 1.081 125 I CA 0.883 61.980 61.300 -0.338 0.000 1.353 125 I CB -0.304 37.514 38.000 -0.304 0.000 1.054 125 I HN 0.098 nan 8.210 nan 0.000 0.407 126 I N 1.075 121.304 120.570 -0.568 0.000 2.185 126 I HA -0.225 3.960 4.170 0.025 0.000 0.246 126 I C -0.148 175.820 176.117 -0.249 0.000 1.088 126 I CA 2.278 63.305 61.300 -0.454 0.000 1.347 126 I CB -2.633 35.049 38.000 -0.531 0.000 1.041 126 I HN 0.167 nan 8.210 nan 0.000 0.415 127 P HA -0.077 nan 4.420 nan 0.000 0.221 127 P C 2.182 179.413 177.300 -0.116 0.000 1.150 127 P CA 1.041 64.058 63.100 -0.138 0.000 0.800 127 P CB 0.076 31.692 31.700 -0.140 0.000 0.787 128 L N -0.896 120.215 121.223 -0.187 0.000 2.072 128 L HA -0.067 4.288 4.340 0.025 0.000 0.205 128 L C 2.361 179.228 176.870 -0.005 0.000 1.079 128 L CA 1.320 56.063 54.840 -0.162 0.000 0.752 128 L CB -0.761 41.095 42.059 -0.339 0.000 0.906 128 L HN 0.004 nan 8.230 nan 0.000 0.436 129 I N -3.093 117.410 120.570 -0.112 0.000 2.867 129 I HA 0.074 4.260 4.170 0.025 0.000 0.265 129 I C 1.386 177.497 176.117 -0.011 0.000 1.162 129 I CA -0.098 61.157 61.300 -0.074 0.000 1.471 129 I CB -0.250 37.633 38.000 -0.196 0.000 1.123 129 I HN 0.115 nan 8.210 nan 0.000 0.440 130 S N 2.697 118.394 115.700 -0.006 0.000 2.549 130 S HA 0.110 4.595 4.470 0.025 0.000 0.283 130 S C 1.068 175.694 174.600 0.042 0.000 1.320 130 S CA -0.260 57.969 58.200 0.049 0.000 1.058 130 S CB 1.302 64.546 63.200 0.074 0.000 0.882 130 S HN 0.568 nan 8.310 nan 0.000 0.498 131 K N 3.429 123.854 120.400 0.042 0.000 1.978 131 K HA -0.099 4.236 4.320 0.025 0.000 0.214 131 K C 1.299 177.922 176.600 0.038 0.000 1.049 131 K CA 0.575 56.878 56.287 0.027 0.000 0.939 131 K CB -0.094 32.411 32.500 0.009 0.000 0.721 131 K HN 0.650 nan 8.250 nan 0.000 0.441 132 R N 0.592 121.123 120.500 0.051 0.000 2.843 132 R HA 0.126 4.481 4.340 0.025 0.000 0.232 132 R C -1.391 174.945 176.300 0.059 0.000 1.305 132 R CA -0.629 55.501 56.100 0.050 0.000 1.096 132 R CB 1.317 31.646 30.300 0.049 0.000 1.455 132 R HN 0.174 nan 8.270 nan 0.000 0.520 133 D N -0.428 120.004 120.400 0.054 0.000 2.425 133 D HA 0.556 5.211 4.640 0.025 0.000 0.240 133 D C -0.913 175.425 176.300 0.064 0.000 1.080 133 D CA 0.204 54.238 54.000 0.056 0.000 0.836 133 D CB 1.400 42.224 40.800 0.040 0.000 1.125 133 D HN 0.750 nan 8.370 nan 0.000 0.525 134 G N 2.470 111.319 108.800 0.082 0.000 2.356 134 G HA2 0.136 4.111 3.960 0.025 0.000 0.300 134 G HA3 0.136 4.111 3.960 0.025 0.000 0.300 134 G C -1.675 173.299 174.900 0.123 0.000 1.331 134 G CA -0.927 44.226 45.100 0.089 0.000 0.905 134 G HN 0.344 nan 8.290 nan 0.000 0.587 135 D N 0.609 121.091 120.400 0.136 0.000 2.198 135 D HA 0.402 5.057 4.640 0.025 0.000 0.245 135 D C -0.877 175.517 176.300 0.156 0.000 1.079 135 D CA -0.005 54.130 54.000 0.226 0.000 0.854 135 D CB 2.296 43.260 40.800 0.272 0.000 1.148 135 D HN 0.316 nan 8.370 nan 0.000 0.456 136 D N 2.395 122.886 120.400 0.151 0.000 2.505 136 D HA 0.056 4.711 4.640 0.025 0.000 0.242 136 D C 0.937 176.909 176.300 -0.547 0.000 1.136 136 D CA -0.380 53.583 54.000 -0.063 0.000 0.954 136 D CB 0.463 41.298 40.800 0.058 0.000 1.002 136 D HN 0.194 nan 8.370 nan 0.000 0.512 137 K N 0.983 121.018 120.400 -0.609 0.000 2.189 137 K HA -0.180 4.155 4.320 0.025 0.000 0.207 137 K C 1.116 177.126 176.600 -0.983 0.000 1.046 137 K CA 1.160 56.849 56.287 -0.997 0.000 0.928 137 K CB -0.012 32.268 32.500 -0.367 0.000 0.720 137 K HN 0.443 nan 8.250 nan 0.000 0.458 138 N N -0.360 118.015 118.700 -0.541 0.000 2.458 138 N HA 0.040 4.795 4.740 0.025 0.000 0.274 138 N C -0.274 175.090 175.510 -0.244 0.000 1.242 138 N CA -0.008 52.842 53.050 -0.335 0.000 0.904 138 N CB 0.541 38.928 38.487 -0.167 0.000 1.206 138 N HN 0.034 nan 8.380 nan 0.000 0.510 139 N N -0.075 118.417 118.700 -0.346 0.000 2.110 139 N HA 0.118 4.874 4.740 0.025 0.000 0.230 139 N C 0.061 175.471 175.510 -0.166 0.000 1.353 139 N CA -0.235 52.699 53.050 -0.193 0.000 0.807 139 N CB 0.112 38.575 38.487 -0.041 0.000 1.244 139 N HN 0.010 nan 8.380 nan 0.000 0.504 140 F N 1.311 121.092 119.950 -0.281 0.000 2.171 140 F HA 0.067 4.608 4.527 0.024 0.000 0.300 140 F C 2.513 178.105 175.800 -0.346 0.000 1.090 140 F CA 1.084 58.797 58.000 -0.479 0.000 1.293 140 F CB -1.040 37.450 39.000 -0.852 0.000 1.013 140 F HN 0.058 nan 8.300 nan 0.000 0.486 141 G N -0.988 107.861 108.800 0.081 0.000 2.408 141 G HA2 -0.173 3.802 3.960 0.025 0.000 0.217 141 G HA3 -0.173 3.802 3.960 0.025 0.000 0.217 141 G C 1.890 176.812 174.900 0.037 0.000 1.150 141 G CA 0.978 46.203 45.100 0.208 0.000 0.776 141 G HN 0.352 nan 8.290 nan 0.000 0.542 142 S N 0.235 115.861 115.700 -0.124 0.000 2.343 142 S HA -0.138 4.347 4.470 0.025 0.000 0.219 142 S C 2.516 176.913 174.600 -0.339 0.000 1.033 142 S CA 1.262 59.286 58.200 -0.293 0.000 1.014 142 S CB -0.564 62.273 63.200 -0.606 0.000 0.915 142 S HN 0.156 nan 8.310 nan 0.000 0.435 143 V N 2.392 122.041 119.914 -0.441 0.000 2.250 143 V HA -0.319 3.816 4.120 0.025 0.000 0.250 143 V C 2.689 178.789 176.094 0.009 0.000 1.060 143 V CA 1.992 64.168 62.300 -0.206 0.000 1.030 143 V CB -1.359 30.407 31.823 -0.094 0.000 0.643 143 V HN 0.571 nan 8.190 nan 0.000 0.445 144 A N 0.586 123.425 122.820 0.031 0.000 1.883 144 A HA -0.268 4.067 4.320 0.025 0.000 0.217 144 A C 2.483 180.132 177.584 0.108 0.000 1.186 144 A CA 2.907 55.025 52.037 0.135 0.000 0.624 144 A CB -1.148 18.031 19.000 0.299 0.000 0.822 144 A HN 0.675 nan 8.150 nan 0.000 0.444 145 T N -2.100 112.495 114.554 0.068 0.000 2.867 145 T HA -0.103 4.262 4.350 0.025 0.000 0.268 145 T C 1.906 176.649 174.700 0.071 0.000 1.057 145 T CA 1.299 63.431 62.100 0.053 0.000 1.136 145 T CB -0.276 68.615 68.868 0.039 0.000 0.874 145 T HN 0.539 nan 8.240 nan 0.000 0.466 146 R N 1.017 121.572 120.500 0.093 0.000 2.093 146 R HA 0.044 4.399 4.340 0.025 0.000 0.224 146 R C 2.279 178.687 176.300 0.181 0.000 1.101 146 R CA 1.210 57.402 56.100 0.152 0.000 0.979 146 R CB -0.221 30.205 30.300 0.209 0.000 0.877 146 R HN 0.371 nan 8.270 nan 0.000 0.441 147 D N 1.101 121.628 120.400 0.212 0.000 2.104 147 D HA -0.160 4.495 4.640 0.025 0.000 0.194 147 D C 1.897 178.216 176.300 0.031 0.000 0.994 147 D CA 1.228 55.388 54.000 0.266 0.000 0.830 147 D CB -0.130 40.917 40.800 0.412 0.000 0.959 147 D HN 0.215 nan 8.370 nan 0.000 0.452 148 I N 1.196 121.775 120.570 0.015 0.000 2.335 148 I HA -0.219 3.966 4.170 0.025 0.000 0.251 148 I C 2.298 178.355 176.117 -0.100 0.000 1.129 148 I CA 1.021 62.259 61.300 -0.103 0.000 1.402 148 I CB -0.256 37.692 38.000 -0.085 0.000 1.069 148 I HN 0.010 nan 8.210 nan 0.000 0.424 149 E N 0.282 120.478 120.200 -0.006 0.000 2.072 149 E HA -0.192 4.173 4.350 0.025 0.000 0.191 149 E C 2.400 179.006 176.600 0.011 0.000 0.985 149 E CA 1.530 57.945 56.400 0.025 0.000 0.801 149 E CB -0.097 29.651 29.700 0.080 0.000 0.750 149 E HN 0.562 nan 8.360 nan 0.000 0.452 150 C N 0.854 120.164 119.300 0.017 0.000 2.436 150 C HA -0.112 4.363 4.460 0.025 0.000 0.277 150 C C 2.718 177.641 174.990 -0.111 0.000 1.241 150 C CA 0.353 59.377 59.018 0.009 0.000 1.721 150 C CB -1.058 26.788 27.740 0.176 0.000 2.043 150 C HN 0.398 nan 8.230 nan 0.000 0.472 151 L N 0.512 121.570 121.223 -0.276 0.000 2.021 151 L HA -0.309 4.046 4.340 0.025 0.000 0.215 151 L C 2.829 179.709 176.870 0.017 0.000 1.074 151 L CA 1.824 56.526 54.840 -0.231 0.000 0.760 151 L CB -0.777 41.026 42.059 -0.426 0.000 0.889 151 L HN 0.520 nan 8.230 nan 0.000 0.433 152 Q N -1.033 118.754 119.800 -0.021 0.000 2.167 152 Q HA -0.141 4.214 4.340 0.025 0.000 0.202 152 Q C 2.360 178.448 176.000 0.147 0.000 0.970 152 Q CA 1.581 57.450 55.803 0.110 0.000 0.855 152 Q CB -0.068 28.701 28.738 0.052 0.000 0.911 152 Q HN 0.468 nan 8.270 nan 0.000 0.438 153 S N 1.122 116.869 115.700 0.078 0.000 2.335 153 S HA -0.075 4.410 4.470 0.025 0.000 0.217 153 S C 2.009 176.654 174.600 0.074 0.000 1.032 153 S CA 0.796 59.033 58.200 0.061 0.000 0.985 153 S CB -0.291 62.900 63.200 -0.015 0.000 0.896 153 S HN 0.244 nan 8.310 nan 0.000 0.445 154 L N 1.232 122.487 121.223 0.052 0.000 1.990 154 L HA -0.180 4.175 4.340 0.025 0.000 0.213 154 L C 2.786 179.740 176.870 0.140 0.000 1.072 154 L CA 1.503 56.379 54.840 0.060 0.000 0.755 154 L CB -0.752 41.356 42.059 0.082 0.000 0.889 154 L HN 0.339 nan 8.230 nan 0.000 0.432 155 S N -0.434 115.407 115.700 0.235 0.000 2.370 155 S HA -0.256 4.229 4.470 0.025 0.000 0.226 155 S C 2.181 177.012 174.600 0.385 0.000 1.033 155 S CA 1.654 60.059 58.200 0.342 0.000 1.011 155 S CB -0.187 63.259 63.200 0.410 0.000 0.852 155 S HN 0.326 nan 8.310 nan 0.000 0.457 156 R N 0.367 121.055 120.500 0.313 0.000 2.070 156 R HA -0.054 4.301 4.340 0.025 0.000 0.233 156 R C 2.652 179.258 176.300 0.510 0.000 1.137 156 R CA 1.257 57.586 56.100 0.382 0.000 0.945 156 R CB -0.320 30.177 30.300 0.328 0.000 0.845 156 R HN 0.202 nan 8.270 nan 0.000 0.430 157 R N 1.127 121.799 120.500 0.287 0.000 2.088 157 R HA -0.131 4.224 4.340 0.025 0.000 0.232 157 R C 2.276 178.710 176.300 0.223 0.000 1.136 157 R CA 2.059 58.254 56.100 0.159 0.000 0.926 157 R CB -1.000 29.304 30.300 0.007 0.000 0.837 157 R HN 0.348 nan 8.270 nan 0.000 0.429 158 I N 0.040 120.677 120.570 0.111 0.000 2.113 158 I HA -0.330 3.855 4.170 0.025 0.000 0.242 158 I C 1.955 178.071 176.117 -0.000 0.000 1.064 158 I CA 1.936 63.231 61.300 -0.008 0.000 1.320 158 I CB -0.534 37.400 38.000 -0.111 0.000 1.028 158 I HN 0.342 nan 8.210 nan 0.000 0.406 159 H N -0.731 118.419 119.070 0.134 0.000 2.568 159 H HA -0.099 4.472 4.556 0.026 0.000 0.281 159 H C 1.560 176.964 175.328 0.126 0.000 1.028 159 H CA 0.691 56.798 56.048 0.098 0.000 1.199 159 H CB -0.249 29.552 29.762 0.065 0.000 1.352 159 H HN 0.244 nan 8.280 nan 0.000 0.605 160 F N -0.190 119.883 119.950 0.206 0.000 2.604 160 F HA 0.006 4.548 4.527 0.025 0.000 0.298 160 F C 2.454 178.377 175.800 0.204 0.000 1.131 160 F CA 0.759 58.944 58.000 0.309 0.000 1.457 160 F CB -0.270 38.833 39.000 0.172 0.000 1.095 160 F HN 0.240 nan 8.300 nan 0.000 0.574 161 G N 0.178 109.083 108.800 0.175 0.000 2.469 161 G HA2 -0.311 3.664 3.960 0.025 0.000 0.220 161 G HA3 -0.311 3.664 3.960 0.025 0.000 0.220 161 G C 1.791 176.631 174.900 -0.100 0.000 1.136 161 G CA 0.928 46.051 45.100 0.039 0.000 0.759 161 G HN 0.301 nan 8.290 nan 0.000 0.562 162 K N -0.375 119.874 120.400 -0.252 0.000 2.063 162 K HA -0.085 4.250 4.320 0.025 0.000 0.208 162 K C 2.198 178.282 176.600 -0.859 0.000 1.048 162 K CA 1.395 57.228 56.287 -0.757 0.000 0.928 162 K CB -0.351 31.684 32.500 -0.774 0.000 0.713 162 K HN 0.399 nan 8.250 nan 0.000 0.442 163 F N 0.716 120.450 119.950 -0.359 0.000 2.163 163 F HA -0.170 4.371 4.527 0.024 0.000 0.297 163 F C 2.366 178.081 175.800 -0.141 0.000 1.094 163 F CA 0.749 58.611 58.000 -0.230 0.000 1.290 163 F CB -0.718 38.211 39.000 -0.118 0.000 1.017 163 F HN -0.242 nan 8.300 nan 0.000 0.483 164 V N 0.290 120.273 119.914 0.115 0.000 2.255 164 V HA -0.334 3.801 4.120 0.025 0.000 0.247 164 V C 2.641 178.730 176.094 -0.008 0.000 1.051 164 V CA 1.842 64.187 62.300 0.074 0.000 1.018 164 V CB -1.553 30.320 31.823 0.084 0.000 0.641 164 V HN 0.360 nan 8.190 nan 0.000 0.445 165 A N 0.264 123.031 122.820 -0.089 0.000 1.859 165 A HA -0.339 3.996 4.320 0.025 0.000 0.217 165 A C 2.217 179.797 177.584 -0.007 0.000 1.198 165 A CA 2.462 54.462 52.037 -0.061 0.000 0.629 165 A CB -0.758 18.212 19.000 -0.050 0.000 0.830 165 A HN 0.581 nan 8.150 nan 0.000 0.446 166 E N 0.105 120.225 120.200 -0.134 0.000 2.160 166 E HA -0.104 4.261 4.350 0.025 0.000 0.195 166 E C 1.912 178.583 176.600 0.119 0.000 0.991 166 E CA 1.661 58.104 56.400 0.071 0.000 0.810 166 E CB -0.461 29.198 29.700 -0.067 0.000 0.742 166 E HN 0.515 nan 8.360 nan 0.000 0.466 167 A N 0.833 123.690 122.820 0.062 0.000 1.832 167 A HA -0.184 4.151 4.320 0.025 0.000 0.214 167 A C 2.085 179.701 177.584 0.052 0.000 1.200 167 A CA 1.856 53.939 52.037 0.076 0.000 0.610 167 A CB -0.514 18.529 19.000 0.072 0.000 0.842 167 A HN 0.234 nan 8.150 nan 0.000 0.444 168 K N -1.438 118.959 120.400 -0.005 0.000 2.160 168 K HA -0.171 4.164 4.320 0.025 0.000 0.206 168 K C 1.738 178.186 176.600 -0.253 0.000 1.047 168 K CA 1.643 57.876 56.287 -0.091 0.000 0.930 168 K CB -0.381 32.032 32.500 -0.146 0.000 0.720 168 K HN 0.510 nan 8.250 nan 0.000 0.450 169 F N 2.418 122.156 119.950 -0.353 0.000 2.051 169 F HA -0.248 4.295 4.527 0.026 0.000 0.296 169 F C 2.399 178.172 175.800 -0.045 0.000 1.122 169 F CA 1.518 59.344 58.000 -0.290 0.000 1.201 169 F CB -0.108 38.821 39.000 -0.119 0.000 0.978 169 F HN -0.025 nan 8.300 nan 0.000 0.472 170 Q N 0.408 120.321 119.800 0.187 0.000 2.152 170 Q HA -0.209 4.146 4.340 0.025 0.000 0.206 170 Q C 2.497 178.510 176.000 0.021 0.000 0.985 170 Q CA 1.897 57.777 55.803 0.129 0.000 0.863 170 Q CB -1.203 27.626 28.738 0.152 0.000 0.904 170 Q HN 0.619 nan 8.270 nan 0.000 0.422 171 S N -0.028 115.685 115.700 0.022 0.000 2.419 171 S HA -0.116 4.369 4.470 0.025 0.000 0.233 171 S C 0.545 175.162 174.600 0.029 0.000 1.016 171 S CA 1.285 59.507 58.200 0.036 0.000 0.974 171 S CB 0.179 63.416 63.200 0.060 0.000 0.786 171 S HN 0.223 nan 8.310 nan 0.000 0.492 172 D N -0.684 119.723 120.400 0.011 0.000 2.634 172 D HA 0.337 4.993 4.640 0.025 0.000 0.236 172 D C 0.471 176.719 176.300 -0.086 0.000 1.323 172 D CA -0.367 53.638 54.000 0.009 0.000 0.884 172 D CB -0.120 40.725 40.800 0.075 0.000 1.496 172 D HN 0.209 nan 8.370 nan 0.000 0.525 173 I N 2.370 122.797 120.570 -0.238 0.000 2.090 173 I HA -0.082 4.103 4.170 0.025 0.000 0.236 173 I C -0.498 175.480 176.117 -0.231 0.000 1.064 173 I CA 0.720 61.734 61.300 -0.476 0.000 1.324 173 I CB -1.071 36.748 38.000 -0.303 0.000 1.044 173 I HN 0.340 nan 8.210 nan 0.000 0.399 174 P HA -0.253 nan 4.420 nan 0.000 0.217 174 P C 1.905 179.166 177.300 -0.064 0.000 1.158 174 P CA 1.751 64.818 63.100 -0.056 0.000 0.887 174 P CB -0.197 31.480 31.700 -0.038 0.000 0.792 175 L N -0.689 120.477 121.223 -0.096 0.000 1.989 175 L HA -0.171 4.184 4.340 0.025 0.000 0.211 175 L C 2.745 179.492 176.870 -0.204 0.000 1.071 175 L CA 1.860 56.597 54.840 -0.171 0.000 0.749 175 L CB -1.849 40.054 42.059 -0.261 0.000 0.890 175 L HN -0.159 nan 8.230 nan 0.000 0.431 176 Y N 0.028 120.263 120.300 -0.108 0.000 2.242 176 Y HA -0.189 4.376 4.550 0.025 0.000 0.291 176 Y C 2.556 178.477 175.900 0.035 0.000 1.137 176 Y CA 1.764 59.843 58.100 -0.035 0.000 1.181 176 Y CB -1.180 37.254 38.460 -0.044 0.000 0.989 176 Y HN 0.226 nan 8.280 nan 0.000 0.527 177 T N 0.196 114.829 114.554 0.131 0.000 2.665 177 T HA -0.292 4.073 4.350 0.025 0.000 0.268 177 T C 1.899 176.654 174.700 0.091 0.000 1.035 177 T CA 1.881 64.071 62.100 0.150 0.000 1.151 177 T CB -0.272 68.651 68.868 0.092 0.000 0.862 177 T HN 0.300 nan 8.240 nan 0.000 0.438 178 K N 0.883 121.304 120.400 0.035 0.000 1.978 178 K HA -0.077 4.258 4.320 0.025 0.000 0.214 178 K C 2.336 178.947 176.600 0.018 0.000 1.049 178 K CA 1.380 57.674 56.287 0.011 0.000 0.939 178 K CB -0.458 32.028 32.500 -0.023 0.000 0.721 178 K HN 0.271 nan 8.250 nan 0.000 0.441 179 L N 0.995 122.222 121.223 0.007 0.000 2.081 179 L HA -0.240 4.115 4.340 0.025 0.000 0.212 179 L C 2.473 179.380 176.870 0.061 0.000 1.080 179 L CA 1.246 56.097 54.840 0.019 0.000 0.754 179 L CB -0.415 41.643 42.059 -0.002 0.000 0.893 179 L HN 0.322 nan 8.230 nan 0.000 0.433 180 I N -0.411 120.221 120.570 0.103 0.000 2.163 180 I HA -0.282 3.904 4.170 0.025 0.000 0.240 180 I C 2.548 178.697 176.117 0.053 0.000 1.081 180 I CA 1.347 62.707 61.300 0.099 0.000 1.353 180 I CB -0.303 37.785 38.000 0.148 0.000 1.054 180 I HN 0.155 nan 8.210 nan 0.000 0.407 181 K N 0.759 121.189 120.400 0.050 0.000 2.044 181 K HA -0.161 4.174 4.320 0.025 0.000 0.210 181 K C 2.196 178.806 176.600 0.017 0.000 1.049 181 K CA 1.957 58.261 56.287 0.027 0.000 0.927 181 K CB -0.246 32.270 32.500 0.027 0.000 0.713 181 K HN 0.184 nan 8.250 nan 0.000 0.443 182 S N 0.575 116.286 115.700 0.017 0.000 2.419 182 S HA -0.120 4.365 4.470 0.025 0.000 0.233 182 S C 0.604 175.211 174.600 0.010 0.000 1.016 182 S CA 0.802 59.008 58.200 0.010 0.000 0.974 182 S CB -0.140 63.064 63.200 0.006 0.000 0.786 182 S HN 0.341 nan 8.310 nan 0.000 0.492 183 K N 1.201 121.612 120.400 0.018 0.000 3.125 183 K HA -0.187 4.148 4.320 0.025 0.000 0.268 183 K C -1.220 175.391 176.600 0.018 0.000 1.078 183 K CA 0.490 56.787 56.287 0.017 0.000 0.775 183 K CB -1.367 31.136 32.500 0.005 0.000 1.253 183 K HN 0.257 nan 8.250 nan 0.000 0.486 184 D N 0.948 121.362 120.400 0.023 0.000 2.453 184 D HA 0.140 4.795 4.640 0.025 0.000 0.223 184 D C 1.196 177.513 176.300 0.028 0.000 1.183 184 D CA -0.190 53.821 54.000 0.018 0.000 0.933 184 D CB 0.895 41.701 40.800 0.010 0.000 1.038 184 D HN 0.069 nan 8.370 nan 0.000 0.513 185 V N 4.012 123.943 119.914 0.027 0.000 2.223 185 V HA -0.249 3.886 4.120 0.025 0.000 0.244 185 V C 2.163 178.277 176.094 0.033 0.000 1.045 185 V CA 1.741 64.062 62.300 0.035 0.000 1.000 185 V CB -0.496 31.344 31.823 0.029 0.000 0.635 185 V HN 0.545 nan 8.190 nan 0.000 0.445 186 E N 0.394 120.606 120.200 0.022 0.000 2.171 186 E HA -0.191 4.174 4.350 0.025 0.000 0.197 186 E C 2.253 178.862 176.600 0.016 0.000 0.997 186 E CA 1.271 57.682 56.400 0.017 0.000 0.810 186 E CB -0.536 29.170 29.700 0.010 0.000 0.738 186 E HN 0.667 nan 8.360 nan 0.000 0.467 187 G N 1.075 109.882 108.800 0.011 0.000 2.418 187 G HA2 -0.218 3.757 3.960 0.025 0.000 0.217 187 G HA3 -0.218 3.757 3.960 0.025 0.000 0.217 187 G C 1.584 176.484 174.900 0.000 0.000 1.158 187 G CA 0.609 45.707 45.100 -0.004 0.000 0.771 187 G HN 0.123 nan 8.290 nan 0.000 0.545 188 I N -0.233 120.361 120.570 0.040 0.000 2.235 188 I HA -0.073 4.112 4.170 0.025 0.000 0.241 188 I C 2.665 178.845 176.117 0.106 0.000 1.085 188 I CA 1.059 62.421 61.300 0.103 0.000 1.378 188 I CB -0.272 37.822 38.000 0.157 0.000 1.076 188 I HN 0.171 nan 8.210 nan 0.000 0.415 189 M N 2.317 121.962 119.600 0.075 0.000 2.226 189 M HA -0.295 4.200 4.480 0.025 0.000 0.257 189 M C 2.178 178.510 176.300 0.054 0.000 1.070 189 M CA 2.194 57.530 55.300 0.061 0.000 1.087 189 M CB -0.586 32.038 32.600 0.039 0.000 1.278 189 M HN 0.182 nan 8.290 nan 0.000 0.426 190 K N -1.764 118.658 120.400 0.036 0.000 2.504 190 K HA -0.071 4.264 4.320 0.025 0.000 0.195 190 K C 1.514 178.133 176.600 0.031 0.000 1.036 190 K CA 1.395 57.699 56.287 0.028 0.000 0.984 190 K CB -0.556 31.953 32.500 0.014 0.000 0.788 190 K HN 0.360 nan 8.250 nan 0.000 0.488 191 N N 1.205 119.928 118.700 0.039 0.000 2.392 191 N HA -0.011 4.744 4.740 0.025 0.000 0.177 191 N C 1.293 176.875 175.510 0.119 0.000 1.066 191 N CA 0.496 53.565 53.050 0.032 0.000 0.895 191 N CB 0.249 38.700 38.487 -0.059 0.000 0.988 191 N HN 0.460 nan 8.380 nan 0.000 0.457 192 I N -2.746 117.914 120.570 0.151 0.000 3.941 192 I HA 0.303 4.488 4.170 0.025 0.000 0.321 192 I C 0.162 176.339 176.117 0.100 0.000 1.284 192 I CA -0.048 61.353 61.300 0.168 0.000 1.226 192 I CB -0.560 37.553 38.000 0.189 0.000 1.045 192 I HN -0.298 nan 8.210 nan 0.000 0.420 193 T N 3.663 118.261 114.554 0.074 0.000 2.851 193 T HA 0.186 4.551 4.350 0.025 0.000 0.298 193 T C 0.032 174.760 174.700 0.047 0.000 0.977 193 T CA 0.059 62.191 62.100 0.052 0.000 1.126 193 T CB 0.032 68.924 68.868 0.039 0.000 0.916 193 T HN 0.314 nan 8.240 nan 0.000 0.529 194 N N 2.067 120.793 118.700 0.042 0.000 2.682 194 N HA 0.162 4.917 4.740 0.025 0.000 0.252 194 N C 0.540 176.067 175.510 0.029 0.000 1.081 194 N CA -0.361 52.710 53.050 0.035 0.000 0.844 194 N CB 1.155 39.665 38.487 0.038 0.000 1.167 194 N HN 0.353 nan 8.380 nan 0.000 0.523 195 S N 1.196 116.910 115.700 0.024 0.000 2.481 195 S HA -0.025 4.460 4.470 0.025 0.000 0.231 195 S C 1.833 176.443 174.600 0.015 0.000 0.996 195 S CA 0.832 59.044 58.200 0.020 0.000 0.942 195 S CB 0.182 63.392 63.200 0.018 0.000 0.768 195 S HN 0.697 nan 8.310 nan 0.000 0.520 196 A N 1.310 124.138 122.820 0.013 0.000 1.855 196 A HA -0.022 4.313 4.320 0.025 0.000 0.215 196 A C 2.293 179.881 177.584 0.006 0.000 1.191 196 A CA 1.385 53.426 52.037 0.008 0.000 0.613 196 A CB -0.926 18.079 19.000 0.008 0.000 0.829 196 A HN 0.327 nan 8.150 nan 0.000 0.442 197 V N 1.487 121.408 119.914 0.011 0.000 2.255 197 V HA -0.313 3.822 4.120 0.025 0.000 0.247 197 V C 2.578 178.678 176.094 0.010 0.000 1.051 197 V CA 2.419 64.725 62.300 0.009 0.000 1.018 197 V CB -1.112 30.721 31.823 0.017 0.000 0.641 197 V HN 0.894 nan 8.190 nan 0.000 0.445 198 E N 0.153 120.366 120.200 0.021 0.000 2.265 198 E HA -0.285 4.080 4.350 0.025 0.000 0.196 198 E C 1.929 178.539 176.600 0.015 0.000 0.996 198 E CA 1.373 57.790 56.400 0.028 0.000 0.832 198 E CB -0.229 29.497 29.700 0.044 0.000 0.756 198 E HN 0.590 nan 8.360 nan 0.000 0.491 199 E N 2.132 122.337 120.200 0.008 0.000 2.046 199 E HA -0.150 4.215 4.350 0.025 0.000 0.190 199 E C 1.946 178.537 176.600 -0.015 0.000 0.982 199 E CA 1.341 57.741 56.400 -0.000 0.000 0.800 199 E CB -0.093 29.608 29.700 0.001 0.000 0.756 199 E HN 0.266 nan 8.360 nan 0.000 0.449 200 K N 0.144 120.534 120.400 -0.018 0.000 2.103 200 K HA -0.137 4.198 4.320 0.025 0.000 0.207 200 K C 2.110 178.679 176.600 -0.052 0.000 1.048 200 K CA 1.473 57.741 56.287 -0.031 0.000 0.930 200 K CB -0.241 32.244 32.500 -0.026 0.000 0.716 200 K HN 0.190 nan 8.250 nan 0.000 0.444 201 I N 1.141 121.680 120.570 -0.053 0.000 2.142 201 I HA -0.311 3.874 4.170 0.025 0.000 0.240 201 I C 2.155 178.188 176.117 -0.140 0.000 1.078 201 I CA 0.836 62.079 61.300 -0.096 0.000 1.343 201 I CB -0.292 37.669 38.000 -0.065 0.000 1.046 201 I HN 0.199 nan 8.210 nan 0.000 0.405 202 L N 0.630 121.798 121.223 -0.092 0.000 2.127 202 L HA -0.207 4.148 4.340 0.025 0.000 0.211 202 L C 2.480 179.298 176.870 -0.086 0.000 1.089 202 L CA 1.887 56.674 54.840 -0.088 0.000 0.757 202 L CB -1.242 40.801 42.059 -0.027 0.000 0.899 202 L HN 0.397 nan 8.230 nan 0.000 0.434 203 E N 0.107 120.264 120.200 -0.072 0.000 2.017 203 E HA -0.252 4.113 4.350 0.025 0.000 0.193 203 E C 2.122 178.670 176.600 -0.087 0.000 0.997 203 E CA 1.510 57.871 56.400 -0.065 0.000 0.804 203 E CB -0.187 29.482 29.700 -0.052 0.000 0.757 203 E HN 0.524 nan 8.360 nan 0.000 0.448 204 R N 1.112 121.549 120.500 -0.105 0.000 2.189 204 R HA -0.074 4.281 4.340 0.025 0.000 0.223 204 R C 2.150 178.354 176.300 -0.160 0.000 1.092 204 R CA 0.847 56.872 56.100 -0.125 0.000 0.989 204 R CB -0.412 29.816 30.300 -0.121 0.000 0.876 204 R HN 0.143 nan 8.270 nan 0.000 0.457 205 L N 1.067 122.183 121.223 -0.180 0.000 2.027 205 L HA -0.117 4.238 4.340 0.025 0.000 0.206 205 L C 2.277 179.069 176.870 -0.131 0.000 1.074 205 L CA 1.870 56.594 54.840 -0.194 0.000 0.745 205 L CB -0.703 41.205 42.059 -0.252 0.000 0.898 205 L HN 0.274 nan 8.230 nan 0.000 0.433 206 T N -0.506 113.988 114.554 -0.099 0.000 2.624 206 T HA -0.294 4.071 4.350 0.025 0.000 0.268 206 T C 1.906 176.555 174.700 -0.085 0.000 1.041 206 T CA 1.926 63.985 62.100 -0.068 0.000 1.159 206 T CB -0.191 68.645 68.868 -0.053 0.000 0.863 206 T HN 0.076 nan 8.240 nan 0.000 0.434 207 K N 1.328 121.664 120.400 -0.106 0.000 2.001 207 K HA 0.011 4.346 4.320 0.025 0.000 0.208 207 K C 2.187 178.673 176.600 -0.190 0.000 1.048 207 K CA 1.474 57.687 56.287 -0.123 0.000 0.932 207 K CB -0.274 32.155 32.500 -0.119 0.000 0.715 207 K HN 0.239 nan 8.250 nan 0.000 0.437 208 K N -0.118 120.127 120.400 -0.259 0.000 2.113 208 K HA -0.158 4.178 4.320 0.025 0.000 0.208 208 K C 2.082 178.475 176.600 -0.346 0.000 1.047 208 K CA 1.440 57.449 56.287 -0.463 0.000 0.928 208 K CB -0.292 31.943 32.500 -0.441 0.000 0.716 208 K HN 0.261 nan 8.250 nan 0.000 0.446 209 A N 1.634 124.365 122.820 -0.148 0.000 1.902 209 A HA -0.203 4.133 4.320 0.025 0.000 0.217 209 A C 1.861 179.431 177.584 -0.023 0.000 1.181 209 A CA 1.463 53.482 52.037 -0.031 0.000 0.623 209 A CB -0.359 18.641 19.000 0.001 0.000 0.818 209 A HN 0.317 nan 8.150 nan 0.000 0.443 210 E N -0.296 119.869 120.200 -0.059 0.000 2.153 210 E HA -0.141 4.224 4.350 0.025 0.000 0.194 210 E C 2.018 178.605 176.600 -0.021 0.000 0.988 210 E CA 1.579 57.956 56.400 -0.038 0.000 0.811 210 E CB -0.302 29.368 29.700 -0.050 0.000 0.746 210 E HN 0.695 nan 8.360 nan 0.000 0.466 211 V N -1.784 118.095 119.914 -0.058 0.000 2.403 211 V HA -0.097 4.038 4.120 0.025 0.000 0.239 211 V C 1.939 178.139 176.094 0.176 0.000 1.041 211 V CA 0.709 63.012 62.300 0.005 0.000 1.051 211 V CB -0.872 30.910 31.823 -0.069 0.000 0.704 211 V HN 0.044 nan 8.190 nan 0.000 0.472 212 Y N 2.687 123.036 120.300 0.081 0.000 2.293 212 Y HA 0.203 4.768 4.550 0.025 0.000 0.291 212 Y C 2.727 178.701 175.900 0.123 0.000 1.137 212 Y CA 0.828 59.015 58.100 0.144 0.000 1.202 212 Y CB -1.466 37.115 38.460 0.201 0.000 0.990 212 Y HN 0.404 nan 8.280 nan 0.000 0.537 213 G N -0.587 108.359 108.800 0.244 0.000 2.679 213 G HA2 0.171 4.146 3.960 0.025 0.000 0.212 213 G HA3 0.171 4.146 3.960 0.025 0.000 0.212 213 G C 0.103 175.066 174.900 0.105 0.000 1.137 213 G CA 0.441 45.635 45.100 0.155 0.000 0.787 213 G HN 0.114 nan 8.290 nan 0.000 0.534 214 V N -0.211 119.767 119.914 0.106 0.000 2.789 214 V HA 0.288 4.423 4.120 0.025 0.000 0.311 214 V C -1.025 175.116 176.094 0.078 0.000 1.073 214 V CA -1.442 60.902 62.300 0.072 0.000 0.921 214 V CB 2.189 34.040 31.823 0.046 0.000 1.009 214 V HN 0.006 nan 8.190 nan 0.000 0.426 215 D N 5.554 125.990 120.400 0.060 0.000 2.349 215 D HA 0.130 4.785 4.640 0.025 0.000 0.266 215 D C -1.321 175.005 176.300 0.044 0.000 1.293 215 D CA -1.507 52.525 54.000 0.052 0.000 0.926 215 D CB 1.341 42.166 40.800 0.042 0.000 1.090 215 D HN 0.414 nan 8.370 nan 0.000 0.502 216 P HA 0.001 nan 4.420 nan 0.000 0.286 216 P C -0.561 176.756 177.300 0.028 0.000 1.577 216 P CA 0.142 63.267 63.100 0.041 0.000 0.805 216 P CB -0.362 31.369 31.700 0.051 0.000 1.706 223 R N 0.347 120.852 120.500 0.009 0.000 2.534 223 R HA -0.086 4.269 4.340 0.025 0.000 0.330 223 R C -0.335 175.958 176.300 -0.012 0.000 1.000 223 R CA 0.517 56.615 56.100 -0.002 0.000 0.702 223 R CB -1.358 28.928 30.300 -0.022 0.000 2.044 223 R HN 0.793 nan 8.270 nan 0.000 0.463 224 R N 0.943 121.443 120.500 0.000 0.000 2.161 224 R HA 0.326 4.681 4.340 0.025 0.000 0.213 224 R C 1.274 177.578 176.300 0.007 0.000 1.055 224 R CA 0.932 57.012 56.100 -0.033 0.000 0.996 224 R CB 0.517 30.796 30.300 -0.035 0.000 0.901 224 R HN 0.563 nan 8.270 nan 0.000 0.456 225 I N -0.045 120.547 120.570 0.037 0.000 2.680 225 I HA 0.212 4.397 4.170 0.025 0.000 0.291 225 I C -1.206 174.921 176.117 0.018 0.000 1.244 225 I CA -0.552 60.781 61.300 0.055 0.000 1.042 225 I CB 2.264 40.345 38.000 0.135 0.000 1.277 225 I HN 0.004 nan 8.210 nan 0.000 0.423 226 T N 8.152 122.685 114.554 -0.035 0.000 2.907 226 T HA 0.232 4.597 4.350 0.025 0.000 0.298 226 T C -2.066 172.619 174.700 -0.024 0.000 1.017 226 T CA -0.876 61.161 62.100 -0.105 0.000 1.118 226 T CB 1.227 69.892 68.868 -0.339 0.000 0.948 226 T HN 0.452 nan 8.240 nan 0.000 0.531 227 P HA -0.005 nan 4.420 nan 0.000 0.223 227 P C 1.373 178.689 177.300 0.027 0.000 1.151 227 P CA 0.467 63.566 63.100 -0.000 0.000 0.787 227 P CB 0.332 32.017 31.700 -0.025 0.000 0.788 228 E N -1.058 119.146 120.200 0.006 0.000 2.028 228 E HA -0.202 4.163 4.350 0.025 0.000 0.191 228 E C 1.434 178.179 176.600 0.241 0.000 0.988 228 E CA 1.115 57.557 56.400 0.070 0.000 0.799 228 E CB -0.364 29.335 29.700 -0.001 0.000 0.755 228 E HN 0.145 nan 8.360 nan 0.000 0.447 229 Y N 0.377 120.681 120.300 0.006 0.000 2.274 229 Y HA -0.155 4.410 4.550 0.025 0.000 0.290 229 Y C 2.247 178.165 175.900 0.029 0.000 1.145 229 Y CA 0.693 58.793 58.100 0.000 0.000 1.203 229 Y CB -0.855 37.588 38.460 -0.029 0.000 0.984 229 Y HN 0.219 nan 8.280 nan 0.000 0.533 230 L N -0.620 120.738 121.223 0.225 0.000 1.994 230 L HA -0.127 4.228 4.340 0.025 0.000 0.208 230 L C 2.284 179.278 176.870 0.207 0.000 1.071 230 L CA 1.420 56.394 54.840 0.223 0.000 0.745 230 L CB -1.096 41.070 42.059 0.179 0.000 0.892 230 L HN -0.038 nan 8.230 nan 0.000 0.431 231 V N 0.235 120.230 119.914 0.134 0.000 2.287 231 V HA -0.354 3.781 4.120 0.025 0.000 0.248 231 V C 2.730 178.907 176.094 0.138 0.000 1.053 231 V CA 2.237 64.599 62.300 0.104 0.000 1.027 231 V CB -0.756 31.103 31.823 0.059 0.000 0.646 231 V HN 0.557 nan 8.190 nan 0.000 0.447 232 K N -0.150 120.328 120.400 0.130 0.000 2.020 232 K HA -0.229 4.106 4.320 0.025 0.000 0.212 232 K C 2.110 178.762 176.600 0.087 0.000 1.050 232 K CA 2.241 58.579 56.287 0.086 0.000 0.929 232 K CB -0.342 32.182 32.500 0.039 0.000 0.714 232 K HN 0.415 nan 8.250 nan 0.000 0.443 233 I N -0.089 120.549 120.570 0.113 0.000 2.151 233 I HA -0.324 3.861 4.170 0.025 0.000 0.243 233 I C 2.208 178.425 176.117 0.166 0.000 1.080 233 I CA 1.547 62.921 61.300 0.124 0.000 1.339 233 I CB -0.377 37.721 38.000 0.163 0.000 1.039 233 I HN 0.247 nan 8.210 nan 0.000 0.409 234 Y N 0.828 121.183 120.300 0.090 0.000 2.242 234 Y HA -0.230 4.335 4.550 0.025 0.000 0.291 234 Y C 2.648 178.572 175.900 0.040 0.000 1.137 234 Y CA 1.652 59.795 58.100 0.071 0.000 1.181 234 Y CB -0.181 38.316 38.460 0.061 0.000 0.989 234 Y HN 0.041 nan 8.280 nan 0.000 0.527 235 K N 0.236 120.757 120.400 0.202 0.000 2.025 235 K HA -0.171 4.164 4.320 0.025 0.000 0.207 235 K C 1.662 178.300 176.600 0.062 0.000 1.049 235 K CA 1.836 58.191 56.287 0.113 0.000 0.933 235 K CB -0.016 32.536 32.500 0.087 0.000 0.714 235 K HN 0.361 nan 8.250 nan 0.000 0.438 236 E N -0.441 119.788 120.200 0.048 0.000 2.190 236 E HA -0.014 4.351 4.350 0.025 0.000 0.191 236 E C 1.788 178.389 176.600 0.003 0.000 0.978 236 E CA 0.817 57.227 56.400 0.017 0.000 0.839 236 E CB 0.345 30.047 29.700 0.004 0.000 0.787 236 E HN 0.329 nan 8.360 nan 0.000 0.473 237 I N -0.629 119.942 120.570 0.002 0.000 3.518 237 I HA -0.070 4.116 4.170 0.025 0.000 0.260 237 I C 2.111 178.189 176.117 -0.065 0.000 1.148 237 I CA 0.125 61.413 61.300 -0.020 0.000 1.440 237 I CB -0.069 37.933 38.000 0.003 0.000 1.485 237 I HN -0.122 nan 8.210 nan 0.000 0.456 238 V N 2.280 122.119 119.914 -0.126 0.000 2.219 238 V HA -0.304 3.831 4.120 0.025 0.000 0.248 238 V C 2.394 178.389 176.094 -0.166 0.000 1.053 238 V CA 2.337 64.479 62.300 -0.263 0.000 1.009 238 V CB -0.536 30.816 31.823 -0.785 0.000 0.636 238 V HN 0.305 nan 8.190 nan 0.000 0.445 239 I N -0.185 120.340 120.570 -0.074 0.000 2.226 239 I HA -0.150 4.035 4.170 0.025 0.000 0.245 239 I C -0.155 175.941 176.117 -0.033 0.000 1.100 239 I CA 1.565 62.861 61.300 -0.007 0.000 1.374 239 I CB -1.602 36.438 38.000 0.068 0.000 1.057 239 I HN 0.359 nan 8.210 nan 0.000 0.413 240 P HA -0.161 nan 4.420 nan 0.000 0.213 240 P C 1.895 179.132 177.300 -0.105 0.000 1.170 240 P CA 1.627 64.697 63.100 -0.050 0.000 0.898 240 P CB -0.011 31.668 31.700 -0.036 0.000 0.787 241 I N -1.350 119.139 120.570 -0.135 0.000 2.454 241 I HA -0.215 3.970 4.170 0.025 0.000 0.254 241 I C 1.838 177.772 176.117 -0.305 0.000 1.156 241 I CA 1.477 62.633 61.300 -0.240 0.000 1.433 241 I CB -1.069 36.811 38.000 -0.200 0.000 1.082 241 I HN 0.035 nan 8.210 nan 0.000 0.432 242 T N 0.586 115.025 114.554 -0.192 0.000 2.821 242 T HA -0.135 4.230 4.350 0.025 0.000 0.267 242 T C 1.916 176.534 174.700 -0.136 0.000 1.046 242 T CA 1.129 63.137 62.100 -0.154 0.000 1.139 242 T CB -0.091 68.738 68.868 -0.065 0.000 0.871 242 T HN 0.342 nan 8.240 nan 0.000 0.454 243 K N 0.938 121.273 120.400 -0.108 0.000 2.097 243 K HA -0.053 4.282 4.320 0.025 0.000 0.205 243 K C 2.427 178.964 176.600 -0.104 0.000 1.050 243 K CA 1.060 57.305 56.287 -0.069 0.000 0.938 243 K CB -0.064 32.417 32.500 -0.031 0.000 0.718 243 K HN 0.457 nan 8.250 nan 0.000 0.442 244 E N 0.519 120.600 120.200 -0.199 0.000 2.070 244 E HA -0.207 4.158 4.350 0.025 0.000 0.197 244 E C 2.025 178.466 176.600 -0.265 0.000 1.004 244 E CA 1.516 57.764 56.400 -0.253 0.000 0.805 244 E CB -0.177 29.246 29.700 -0.462 0.000 0.744 244 E HN 0.027 nan 8.360 nan 0.000 0.451 245 V N 1.754 121.415 119.914 -0.422 0.000 2.324 245 V HA -0.298 3.837 4.120 0.025 0.000 0.250 245 V C 2.068 178.163 176.094 0.001 0.000 1.060 245 V CA 2.097 64.269 62.300 -0.212 0.000 1.042 245 V CB -0.557 31.108 31.823 -0.263 0.000 0.650 245 V HN 0.279 nan 8.190 nan 0.000 0.450 246 E N 0.134 120.324 120.200 -0.017 0.000 2.106 246 E HA -0.173 4.192 4.350 0.025 0.000 0.192 246 E C 2.254 178.930 176.600 0.125 0.000 0.984 246 E CA 1.644 58.076 56.400 0.054 0.000 0.806 246 E CB -0.303 29.416 29.700 0.032 0.000 0.750 246 E HN 0.684 nan 8.360 nan 0.000 0.458 247 V N -0.159 119.809 119.914 0.089 0.000 2.244 247 V HA -0.252 3.883 4.120 0.025 0.000 0.244 247 V C 2.254 178.420 176.094 0.119 0.000 1.042 247 V CA 2.132 64.496 62.300 0.107 0.000 1.006 247 V CB -0.737 31.130 31.823 0.075 0.000 0.641 247 V HN 0.150 nan 8.190 nan 0.000 0.446 248 E N -0.462 119.813 120.200 0.126 0.000 2.085 248 E HA -0.303 4.062 4.350 0.025 0.000 0.194 248 E C 2.122 178.788 176.600 0.109 0.000 0.994 248 E CA 1.918 58.389 56.400 0.118 0.000 0.801 248 E CB -0.461 29.354 29.700 0.191 0.000 0.743 248 E HN 0.793 nan 8.360 nan 0.000 0.453 249 Y N 1.008 121.358 120.300 0.082 0.000 2.128 249 Y HA -0.244 4.321 4.550 0.025 0.000 0.284 249 Y C 1.956 177.906 175.900 0.083 0.000 1.154 249 Y CA 1.865 60.040 58.100 0.124 0.000 1.149 249 Y CB -0.203 38.295 38.460 0.063 0.000 0.976 249 Y HN 0.042 nan 8.280 nan 0.000 0.505 250 L N -0.668 120.645 121.223 0.151 0.000 2.027 250 L HA -0.247 4.109 4.340 0.025 0.000 0.206 250 L C 2.495 179.359 176.870 -0.010 0.000 1.074 250 L CA 1.211 56.102 54.840 0.086 0.000 0.745 250 L CB -0.701 41.481 42.059 0.204 0.000 0.898 250 L HN 0.286 nan 8.230 nan 0.000 0.433 251 L N -0.442 120.778 121.223 -0.005 0.000 2.013 251 L HA -0.253 4.102 4.340 0.025 0.000 0.212 251 L C 2.678 179.449 176.870 -0.165 0.000 1.073 251 L CA 1.512 56.325 54.840 -0.045 0.000 0.753 251 L CB -0.566 41.476 42.059 -0.029 0.000 0.890 251 L HN 0.254 nan 8.230 nan 0.000 0.432 252 R N -0.554 119.760 120.500 -0.311 0.000 2.276 252 R HA -0.093 4.262 4.340 0.025 0.000 0.203 252 R C 2.118 178.024 176.300 -0.657 0.000 1.017 252 R CA 0.082 55.829 56.100 -0.589 0.000 1.010 252 R CB -0.213 29.514 30.300 -0.956 0.000 0.900 252 R HN 0.108 nan 8.270 nan 0.000 0.469 253 R N 1.234 121.481 120.500 -0.422 0.000 2.261 253 R HA -0.080 4.275 4.340 0.025 0.000 0.236 253 R C 1.210 177.363 176.300 -0.246 0.000 1.141 253 R CA 1.244 57.139 56.100 -0.343 0.000 1.001 253 R CB -0.285 29.742 30.300 -0.455 0.000 0.866 253 R HN 0.242 nan 8.270 nan 0.000 0.468 254 L N 0.151 121.269 121.223 -0.174 0.000 2.667 254 L HA 0.220 4.575 4.340 0.025 0.000 0.232 254 L C -0.026 176.793 176.870 -0.086 0.000 1.138 254 L CA -0.344 54.444 54.840 -0.086 0.000 0.921 254 L CB -0.014 42.035 42.059 -0.017 0.000 1.180 254 L HN 0.124 nan 8.230 nan 0.000 0.487 255 E N 1.221 121.337 120.200 -0.141 0.000 2.437 255 E HA -0.045 4.320 4.350 0.025 0.000 0.263 255 E C 0.406 176.975 176.600 -0.050 0.000 1.030 255 E CA -0.071 56.259 56.400 -0.116 0.000 0.934 255 E CB 0.814 30.404 29.700 -0.184 0.000 0.943 255 E HN 0.068 nan 8.360 nan 0.000 0.444 256 E N 0.000 120.177 120.200 -0.039 0.000 2.725 256 E HA 0.000 4.365 4.350 0.025 0.000 0.291 256 E CA 0.000 56.388 56.400 -0.019 0.000 0.976 256 E CB 0.000 29.688 29.700 -0.019 0.000 0.812 256 E HN 0.000 nan 8.360 nan 0.000 0.440