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 1y6h_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVRKILRMGD PILRKISEPV TEDEIQTKEF KKLIRDMFDT MRHAEGVGLA DATA SEQUENCE APQIGILKQI VVVGSEDNER YPGTPDVPER IILNPVITPL TKDTSGFWEG DATA SEQUENCE CLSVPGMRGY VERPNQIRMQ WMDEKGNQFD ETIDGYKAIV YQHECDHLQG DATA SEQUENCE ILYVDRLKDT KLFGFNETLD SSHNVLD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.584 174.600 -0.027 0.000 1.055 1 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 1 S CB 0.000 63.185 63.200 -0.024 0.000 0.593 2 V N 3.057 122.940 119.914 -0.052 0.000 2.488 2 V HA 0.376 4.497 4.120 0.001 0.000 0.277 2 V C 0.516 176.595 176.094 -0.025 0.000 1.046 2 V CA 0.062 62.336 62.300 -0.044 0.000 0.986 2 V CB 0.564 32.312 31.823 -0.125 0.000 0.989 2 V HN 0.659 nan 8.190 nan 0.000 0.475 3 R N 3.201 123.697 120.500 -0.007 0.000 2.758 3 R HA 0.460 4.800 4.340 0.001 0.000 0.265 3 R C -0.135 176.171 176.300 0.009 0.000 1.016 3 R CA -1.073 55.023 56.100 -0.006 0.000 1.040 3 R CB 1.350 31.642 30.300 -0.014 0.000 1.152 3 R HN 0.485 nan 8.270 nan 0.000 0.503 4 K N 2.283 122.688 120.400 0.009 0.000 2.368 4 K HA 0.133 4.454 4.320 0.001 0.000 0.282 4 K C -0.412 176.195 176.600 0.012 0.000 1.035 4 K CA 0.095 56.392 56.287 0.018 0.000 0.973 4 K CB 0.407 32.917 32.500 0.016 0.000 0.957 4 K HN 0.472 nan 8.250 nan 0.000 0.474 5 I N 6.300 126.883 120.570 0.021 0.000 2.325 5 I HA 0.105 4.276 4.170 0.001 0.000 0.291 5 I C 0.422 176.550 176.117 0.018 0.000 1.019 5 I CA -0.609 60.697 61.300 0.011 0.000 1.302 5 I CB 0.850 38.862 38.000 0.019 0.000 1.401 5 I HN 0.371 nan 8.210 nan 0.000 0.485 6 L N 7.119 128.348 121.223 0.009 0.000 2.453 6 L HA 0.284 4.625 4.340 0.001 0.000 0.272 6 L C 0.570 177.462 176.870 0.038 0.000 1.182 6 L CA -0.158 54.694 54.840 0.020 0.000 0.858 6 L CB 0.041 42.108 42.059 0.013 0.000 1.120 6 L HN 0.582 nan 8.230 nan 0.000 0.474 7 R N 2.358 122.885 120.500 0.045 0.000 2.573 7 R HA 0.423 4.764 4.340 0.001 0.000 0.272 7 R C -0.130 176.204 176.300 0.057 0.000 1.009 7 R CA -1.034 55.102 56.100 0.060 0.000 1.059 7 R CB 1.363 31.700 30.300 0.061 0.000 1.112 7 R HN 0.567 nan 8.270 nan 0.000 0.517 8 M N 1.067 120.705 119.600 0.065 0.000 2.261 8 M HA -0.017 4.464 4.480 0.001 0.000 0.350 8 M C 0.653 176.974 176.300 0.036 0.000 1.343 8 M CA 2.166 57.492 55.300 0.045 0.000 1.003 8 M CB 0.259 32.880 32.600 0.035 0.000 1.848 8 M HN 0.955 nan 8.290 nan 0.000 0.456 9 G N 2.885 111.699 108.800 0.024 0.000 2.316 9 G HA2 -0.199 3.762 3.960 0.001 0.000 0.203 9 G HA3 -0.199 3.762 3.960 0.001 0.000 0.203 9 G C -0.233 174.679 174.900 0.020 0.000 0.999 9 G CA 0.011 45.124 45.100 0.021 0.000 0.649 9 G HN 0.744 nan 8.290 nan 0.000 0.489 10 D N 1.918 122.332 120.400 0.023 0.000 2.343 10 D HA 0.408 5.049 4.640 0.001 0.000 0.255 10 D C -0.641 175.669 176.300 0.017 0.000 1.187 10 D CA -1.542 52.471 54.000 0.020 0.000 0.875 10 D CB 1.608 42.422 40.800 0.023 0.000 1.136 10 D HN 0.090 nan 8.370 nan 0.000 0.469 11 P HA -0.153 nan 4.420 nan 0.000 0.217 11 P C 1.656 178.963 177.300 0.011 0.000 1.148 11 P CA 0.533 63.639 63.100 0.009 0.000 0.828 11 P CB 0.311 32.015 31.700 0.007 0.000 0.783 12 I N -1.512 119.066 120.570 0.014 0.000 2.264 12 I HA -0.189 3.982 4.170 0.001 0.000 0.248 12 I C 1.894 178.024 176.117 0.022 0.000 1.111 12 I CA 1.397 62.706 61.300 0.015 0.000 1.382 12 I CB -1.476 36.531 38.000 0.012 0.000 1.060 12 I HN -0.008 nan 8.210 nan 0.000 0.418 13 L N 0.153 121.394 121.223 0.030 0.000 2.450 13 L HA -0.146 4.195 4.340 0.001 0.000 0.224 13 L C 1.927 178.825 176.870 0.046 0.000 1.149 13 L CA 1.430 56.304 54.840 0.056 0.000 0.816 13 L CB -1.032 41.068 42.059 0.069 0.000 0.932 13 L HN 0.146 nan 8.230 nan 0.000 0.449 14 R N -1.241 119.271 120.500 0.020 0.000 2.432 14 R HA 0.155 4.496 4.340 0.001 0.000 0.260 14 R C 0.265 176.567 176.300 0.003 0.000 0.935 14 R CA -0.011 56.091 56.100 0.003 0.000 1.080 14 R CB 0.186 30.481 30.300 -0.008 0.000 1.155 14 R HN 0.020 nan 8.270 nan 0.000 0.531 15 K N 0.273 120.679 120.400 0.011 0.000 2.109 15 K HA 0.308 4.629 4.320 0.001 0.000 0.243 15 K C 0.245 176.851 176.600 0.010 0.000 1.006 15 K CA -0.714 55.578 56.287 0.008 0.000 0.917 15 K CB 0.994 33.500 32.500 0.010 0.000 1.081 15 K HN -0.131 nan 8.250 nan 0.000 0.468 16 I N 1.219 121.794 120.570 0.008 0.000 2.365 16 I HA 0.115 4.286 4.170 0.001 0.000 0.291 16 I C 0.564 176.689 176.117 0.014 0.000 1.004 16 I CA -0.214 61.092 61.300 0.009 0.000 1.311 16 I CB 1.081 39.085 38.000 0.005 0.000 1.401 16 I HN 0.345 nan 8.210 nan 0.000 0.491 17 S N 5.434 121.146 115.700 0.019 0.000 2.562 17 S HA 0.259 4.730 4.470 0.001 0.000 0.275 17 S C 0.099 174.712 174.600 0.022 0.000 1.281 17 S CA -0.633 57.580 58.200 0.022 0.000 1.045 17 S CB 0.976 64.192 63.200 0.027 0.000 0.962 17 S HN 0.432 nan 8.310 nan 0.000 0.503 18 E N 2.403 122.617 120.200 0.023 0.000 2.283 18 E HA 0.282 4.633 4.350 0.001 0.000 0.271 18 E C -2.386 174.231 176.600 0.028 0.000 1.031 18 E CA -2.107 54.306 56.400 0.022 0.000 0.868 18 E CB 0.483 30.194 29.700 0.019 0.000 1.094 18 E HN 0.295 nan 8.360 nan 0.000 0.401 19 P HA -0.038 nan 4.420 nan 0.000 0.270 19 P C -0.804 176.510 177.300 0.024 0.000 1.223 19 P CA -0.068 63.048 63.100 0.026 0.000 0.785 19 P CB 0.499 32.210 31.700 0.018 0.000 0.923 20 V N 2.275 122.203 119.914 0.024 0.000 2.439 20 V HA 0.207 4.328 4.120 0.001 0.000 0.282 20 V C 0.479 176.549 176.094 -0.040 0.000 1.039 20 V CA -0.119 62.181 62.300 0.001 0.000 0.913 20 V CB 1.260 33.092 31.823 0.015 0.000 0.983 20 V HN 0.519 nan 8.190 nan 0.000 0.460 21 T N 3.997 118.515 114.554 -0.060 0.000 2.897 21 T HA 0.145 4.496 4.350 0.001 0.000 0.294 21 T C 1.185 175.814 174.700 -0.119 0.000 1.004 21 T CA -0.279 61.779 62.100 -0.069 0.000 1.106 21 T CB 0.978 69.815 68.868 -0.052 0.000 0.949 21 T HN 0.778 nan 8.240 nan 0.000 0.520 22 E N 1.509 121.649 120.200 -0.101 0.000 2.338 22 E HA -0.081 4.270 4.350 0.001 0.000 0.197 22 E C 1.891 178.417 176.600 -0.123 0.000 1.007 22 E CA 0.987 57.314 56.400 -0.122 0.000 0.849 22 E CB 0.006 29.655 29.700 -0.084 0.000 0.774 22 E HN 0.900 nan 8.360 nan 0.000 0.506 23 D N 1.552 121.895 120.400 -0.095 0.000 2.352 23 D HA -0.085 4.556 4.640 0.001 0.000 0.232 23 D C 1.320 177.569 176.300 -0.086 0.000 1.055 23 D CA 0.899 54.854 54.000 -0.074 0.000 0.891 23 D CB -0.425 40.346 40.800 -0.048 0.000 0.897 23 D HN 0.491 nan 8.370 nan 0.000 0.529 24 E N -0.624 119.489 120.200 -0.146 0.000 2.606 24 E HA 0.107 4.457 4.350 0.001 0.000 0.224 24 E C 1.836 178.236 176.600 -0.334 0.000 0.930 24 E CA 0.021 56.330 56.400 -0.152 0.000 1.125 24 E CB -0.418 29.224 29.700 -0.095 0.000 1.123 24 E HN 0.586 nan 8.360 nan 0.000 0.522 25 I N -1.039 119.212 120.570 -0.532 0.000 3.001 25 I HA -0.013 4.158 4.170 0.001 0.000 0.268 25 I C 1.301 177.282 176.117 -0.226 0.000 1.267 25 I CA 0.488 61.230 61.300 -0.930 0.000 1.472 25 I CB 0.050 37.635 38.000 -0.691 0.000 1.089 25 I HN -0.077 nan 8.210 nan 0.000 0.468 26 Q N 1.702 121.451 119.800 -0.084 0.000 2.281 26 Q HA 0.162 4.503 4.340 0.001 0.000 0.215 26 Q C 0.903 176.948 176.000 0.075 0.000 0.867 26 Q CA 0.583 56.405 55.803 0.033 0.000 0.940 26 Q CB 0.307 29.047 28.738 0.004 0.000 1.111 26 Q HN 0.680 nan 8.270 nan 0.000 0.513 27 T N -0.945 113.657 114.554 0.079 0.000 2.900 27 T HA 0.117 4.468 4.350 0.001 0.000 0.307 27 T C 1.214 175.999 174.700 0.142 0.000 1.065 27 T CA -0.285 61.872 62.100 0.096 0.000 1.105 27 T CB 1.113 70.033 68.868 0.087 0.000 0.979 27 T HN 0.265 nan 8.240 nan 0.000 0.544 28 K N 0.347 120.805 120.400 0.096 0.000 2.211 28 K HA -0.026 4.295 4.320 0.001 0.000 0.203 28 K C 2.306 178.958 176.600 0.087 0.000 1.050 28 K CA 1.219 57.556 56.287 0.084 0.000 0.945 28 K CB -0.769 31.762 32.500 0.053 0.000 0.732 28 K HN 0.741 nan 8.250 nan 0.000 0.451 29 E N 1.761 122.018 120.200 0.096 0.000 2.077 29 E HA -0.179 4.172 4.350 0.001 0.000 0.193 29 E C 1.647 178.314 176.600 0.112 0.000 0.989 29 E CA 1.392 57.844 56.400 0.086 0.000 0.800 29 E CB -0.931 28.820 29.700 0.084 0.000 0.746 29 E HN 0.528 nan 8.360 nan 0.000 0.452 30 F N 1.316 121.279 119.950 0.022 0.000 2.113 30 F HA 0.026 4.554 4.527 0.001 0.000 0.297 30 F C 2.297 178.120 175.800 0.037 0.000 1.103 30 F CA 2.010 60.026 58.000 0.027 0.000 1.248 30 F CB 0.047 39.064 39.000 0.028 0.000 0.999 30 F HN 0.071 nan 8.300 nan 0.000 0.475 31 K N 0.046 120.490 120.400 0.073 0.000 2.097 31 K HA -0.224 4.097 4.320 0.001 0.000 0.206 31 K C 2.062 178.619 176.600 -0.073 0.000 1.049 31 K CA 1.585 57.861 56.287 -0.019 0.000 0.933 31 K CB -0.234 32.322 32.500 0.093 0.000 0.717 31 K HN 0.074 nan 8.250 nan 0.000 0.442 32 K N 1.637 122.016 120.400 -0.035 0.000 2.025 32 K HA -0.125 4.196 4.320 0.001 0.000 0.207 32 K C 1.925 178.483 176.600 -0.069 0.000 1.049 32 K CA 0.960 57.228 56.287 -0.031 0.000 0.933 32 K CB -0.470 32.027 32.500 -0.006 0.000 0.714 32 K HN 0.030 nan 8.250 nan 0.000 0.438 33 L N 0.627 121.783 121.223 -0.112 0.000 2.042 33 L HA -0.117 4.224 4.340 0.001 0.000 0.210 33 L C 1.922 178.678 176.870 -0.189 0.000 1.076 33 L CA 1.650 56.407 54.840 -0.138 0.000 0.749 33 L CB -0.564 41.407 42.059 -0.148 0.000 0.893 33 L HN 0.210 nan 8.230 nan 0.000 0.432 34 I N 0.392 120.779 120.570 -0.305 0.000 2.163 34 I HA -0.315 3.856 4.170 0.001 0.000 0.243 34 I C 3.070 179.199 176.117 0.021 0.000 1.085 34 I CA 1.965 63.128 61.300 -0.227 0.000 1.347 34 I CB -1.824 36.005 38.000 -0.285 0.000 1.044 34 I HN 0.401 nan 8.210 nan 0.000 0.408 35 R N 0.803 121.321 120.500 0.031 0.000 2.083 35 R HA -0.209 4.131 4.340 0.001 0.000 0.237 35 R C 1.900 178.247 176.300 0.078 0.000 1.137 35 R CA 2.124 58.280 56.100 0.095 0.000 0.951 35 R CB -1.668 28.651 30.300 0.031 0.000 0.851 35 R HN 0.391 nan 8.270 nan 0.000 0.434 36 D N 0.154 120.558 120.400 0.007 0.000 2.144 36 D HA -0.095 4.546 4.640 0.001 0.000 0.199 36 D C 2.046 178.335 176.300 -0.019 0.000 0.984 36 D CA 1.572 55.568 54.000 -0.007 0.000 0.834 36 D CB -0.173 40.609 40.800 -0.030 0.000 0.955 36 D HN 0.509 nan 8.370 nan 0.000 0.465 37 M N -0.956 118.602 119.600 -0.071 0.000 2.175 37 M HA -0.095 4.386 4.480 0.001 0.000 0.264 37 M C 1.872 178.079 176.300 -0.156 0.000 1.063 37 M CA 1.081 56.290 55.300 -0.153 0.000 1.119 37 M CB -0.208 32.232 32.600 -0.267 0.000 1.377 37 M HN -0.016 nan 8.290 nan 0.000 0.415 38 F N 0.777 120.700 119.950 -0.044 0.000 2.146 38 F HA -0.217 4.310 4.527 0.002 0.000 0.298 38 F C 2.162 177.957 175.800 -0.008 0.000 1.096 38 F CA 1.012 58.996 58.000 -0.026 0.000 1.275 38 F CB -0.300 38.683 39.000 -0.029 0.000 1.008 38 F HN 0.147 nan 8.300 nan 0.000 0.480 39 D N -0.288 120.216 120.400 0.173 0.000 2.092 39 D HA -0.155 4.485 4.640 0.001 0.000 0.193 39 D C 2.262 178.624 176.300 0.104 0.000 0.994 39 D CA 2.028 56.092 54.000 0.106 0.000 0.828 39 D CB -0.877 39.952 40.800 0.049 0.000 0.963 39 D HN 0.173 nan 8.370 nan 0.000 0.450 40 T N 1.151 115.744 114.554 0.065 0.000 2.684 40 T HA -0.185 4.165 4.350 0.001 0.000 0.267 40 T C 1.973 176.716 174.700 0.071 0.000 1.036 40 T CA 1.262 63.403 62.100 0.068 0.000 1.148 40 T CB -0.255 68.621 68.868 0.013 0.000 0.863 40 T HN 0.171 nan 8.240 nan 0.000 0.436 41 M N 0.792 120.408 119.600 0.027 0.000 2.086 41 M HA -0.147 4.333 4.480 0.001 0.000 0.261 41 M C 2.391 178.725 176.300 0.056 0.000 1.067 41 M CA 1.708 57.016 55.300 0.014 0.000 1.116 41 M CB -0.099 32.478 32.600 -0.039 0.000 1.348 41 M HN 0.093 nan 8.290 nan 0.000 0.407 42 R N -1.321 119.240 120.500 0.102 0.000 2.066 42 R HA -0.197 4.144 4.340 0.001 0.000 0.232 42 R C 2.266 178.622 176.300 0.092 0.000 1.131 42 R CA 1.860 58.020 56.100 0.099 0.000 0.955 42 R CB -0.910 29.461 30.300 0.118 0.000 0.851 42 R HN 0.527 nan 8.270 nan 0.000 0.432 43 H N 0.490 119.577 119.070 0.027 0.000 2.457 43 H HA 0.004 4.561 4.556 0.002 0.000 0.297 43 H C 1.417 176.755 175.328 0.016 0.000 1.092 43 H CA 1.559 57.618 56.048 0.019 0.000 1.309 43 H CB 0.057 29.828 29.762 0.016 0.000 1.382 43 H HN 0.264 nan 8.280 nan 0.000 0.535 44 A N -0.113 122.679 122.820 -0.047 0.000 2.275 44 A HA 0.130 4.450 4.320 0.001 0.000 0.212 44 A C 0.553 178.101 177.584 -0.059 0.000 1.201 44 A CA 0.534 52.519 52.037 -0.087 0.000 0.843 44 A CB -0.097 18.898 19.000 -0.008 0.000 0.873 44 A HN 0.607 nan 8.150 nan 0.000 0.492 45 E N -1.213 118.964 120.200 -0.039 0.000 2.513 45 E HA -0.169 4.182 4.350 0.001 0.000 0.257 45 E C 0.599 177.198 176.600 -0.001 0.000 1.098 45 E CA 0.177 56.565 56.400 -0.020 0.000 0.752 45 E CB -1.809 27.868 29.700 -0.037 0.000 1.324 45 E HN 0.719 nan 8.360 nan 0.000 0.403 46 G N -0.442 108.362 108.800 0.006 0.000 2.522 46 G HA2 0.468 4.429 3.960 0.001 0.000 0.304 46 G HA3 0.468 4.429 3.960 0.001 0.000 0.304 46 G C 0.982 175.889 174.900 0.011 0.000 1.210 46 G CA -0.144 44.958 45.100 0.004 0.000 0.960 46 G HN 0.374 nan 8.290 nan 0.000 0.497 47 V N -2.716 117.197 119.914 -0.002 0.000 3.661 47 V HA 0.638 4.759 4.120 0.001 0.000 0.271 47 V C 0.823 176.899 176.094 -0.029 0.000 1.315 47 V CA 0.660 62.965 62.300 0.008 0.000 1.072 47 V CB -0.139 31.701 31.823 0.029 0.000 0.830 47 V HN 1.127 nan 8.190 nan 0.000 0.443 48 G N -0.001 108.763 108.800 -0.060 0.000 2.673 48 G HA2 0.658 4.619 3.960 0.001 0.000 0.292 48 G HA3 0.658 4.619 3.960 0.001 0.000 0.292 48 G C -2.306 172.544 174.900 -0.084 0.000 1.450 48 G CA -0.590 44.464 45.100 -0.077 0.000 0.837 48 G HN 0.388 nan 8.290 nan 0.000 0.505 49 L N 0.383 121.533 121.223 -0.121 0.000 2.565 49 L HA 0.826 5.167 4.340 0.001 0.000 0.261 49 L C -0.389 176.382 176.870 -0.165 0.000 0.932 49 L CA -0.357 54.395 54.840 -0.146 0.000 0.878 49 L CB 1.893 43.853 42.059 -0.165 0.000 1.333 49 L HN 1.234 nan 8.230 nan 0.000 0.409 50 A N 3.138 125.843 122.820 -0.190 0.000 2.324 50 A HA 0.789 5.110 4.320 0.001 0.000 0.330 50 A C 1.011 178.504 177.584 -0.151 0.000 1.165 50 A CA -0.000 51.949 52.037 -0.146 0.000 0.813 50 A CB 1.418 20.361 19.000 -0.095 0.000 1.197 50 A HN 1.320 nan 8.150 nan 0.000 0.484 51 A N 3.143 125.904 122.820 -0.098 0.000 1.927 51 A HA -0.074 4.247 4.320 0.001 0.000 0.220 51 A C -0.045 177.499 177.584 -0.066 0.000 1.185 51 A CA 2.241 54.233 52.037 -0.076 0.000 0.639 51 A CB -1.504 17.474 19.000 -0.036 0.000 0.820 51 A HN 0.643 nan 8.150 nan 0.000 0.451 52 P HA -0.196 nan 4.420 nan 0.000 0.219 52 P C 1.110 178.371 177.300 -0.065 0.000 1.146 52 P CA 1.398 64.476 63.100 -0.037 0.000 0.808 52 P CB -0.260 31.440 31.700 0.000 0.000 0.779 53 Q N -0.205 119.510 119.800 -0.142 0.000 2.364 53 Q HA -0.080 4.261 4.340 0.001 0.000 0.209 53 Q C 1.887 177.841 176.000 -0.076 0.000 0.977 53 Q CA 0.954 56.669 55.803 -0.147 0.000 0.885 53 Q CB -0.422 28.162 28.738 -0.256 0.000 0.941 53 Q HN 0.467 nan 8.270 nan 0.000 0.464 54 I N -5.607 114.923 120.570 -0.066 0.000 3.927 54 I HA 0.468 4.639 4.170 0.001 0.000 0.332 54 I C 0.778 176.879 176.117 -0.026 0.000 1.485 54 I CA 0.223 61.498 61.300 -0.041 0.000 1.131 54 I CB 0.576 38.548 38.000 -0.047 0.000 1.092 54 I HN 0.082 nan 8.210 nan 0.000 0.410 55 G N 2.022 110.808 108.800 -0.023 0.000 2.175 55 G HA2 -0.166 3.794 3.960 0.001 0.000 0.244 55 G HA3 -0.166 3.794 3.960 0.001 0.000 0.244 55 G C -0.081 174.815 174.900 -0.007 0.000 0.982 55 G CA -0.119 44.975 45.100 -0.010 0.000 0.641 55 G HN 0.313 nan 8.290 nan 0.000 0.527 56 I N 1.578 122.141 120.570 -0.013 0.000 2.328 56 I HA 0.347 4.518 4.170 0.001 0.000 0.287 56 I C 0.914 177.032 176.117 0.003 0.000 1.012 56 I CA -0.915 60.383 61.300 -0.002 0.000 1.195 56 I CB 1.128 39.126 38.000 -0.005 0.000 1.350 56 I HN 0.000 nan 8.210 nan 0.000 0.464 57 L N 6.982 128.212 121.223 0.011 0.000 2.533 57 L HA 0.163 4.504 4.340 0.001 0.000 0.239 57 L C 0.278 177.163 176.870 0.024 0.000 1.376 57 L CA 0.016 54.865 54.840 0.016 0.000 1.240 57 L CB -0.599 41.470 42.059 0.015 0.000 1.487 57 L HN 0.404 nan 8.230 nan 0.000 0.419 58 K N 0.945 121.363 120.400 0.029 0.000 2.375 58 K HA 0.314 4.635 4.320 0.001 0.000 0.249 58 K C -0.355 176.272 176.600 0.045 0.000 0.942 58 K CA -0.643 55.671 56.287 0.045 0.000 0.806 58 K CB 2.047 34.589 32.500 0.071 0.000 1.227 58 K HN 0.174 nan 8.250 nan 0.000 0.430 59 Q N 2.007 121.838 119.800 0.051 0.000 3.107 59 Q HA 0.216 4.556 4.340 0.001 0.000 0.268 59 Q C -0.315 175.723 176.000 0.063 0.000 1.382 59 Q CA 0.327 56.159 55.803 0.048 0.000 0.927 59 Q CB -0.486 28.281 28.738 0.048 0.000 1.755 59 Q HN 0.306 nan 8.270 nan 0.000 0.545 60 I N 0.781 121.379 120.570 0.046 0.000 2.436 60 I HA 0.412 4.583 4.170 0.001 0.000 0.289 60 I C -0.597 175.497 176.117 -0.037 0.000 1.010 60 I CA -0.990 60.334 61.300 0.041 0.000 1.098 60 I CB 1.903 39.937 38.000 0.056 0.000 1.266 60 I HN -0.033 nan 8.210 nan 0.000 0.434 61 V N 6.539 126.412 119.914 -0.068 0.000 2.638 61 V HA 0.490 4.611 4.120 0.001 0.000 0.306 61 V C -0.395 175.582 176.094 -0.194 0.000 1.052 61 V CA -0.737 61.484 62.300 -0.132 0.000 0.885 61 V CB 2.557 34.299 31.823 -0.135 0.000 0.999 61 V HN 0.504 nan 8.190 nan 0.000 0.424 62 V N 3.853 123.594 119.914 -0.288 0.000 2.555 62 V HA 0.995 5.115 4.120 0.001 0.000 0.302 62 V C -0.414 175.516 176.094 -0.274 0.000 1.038 62 V CA -0.623 61.413 62.300 -0.440 0.000 0.887 62 V CB 1.586 32.740 31.823 -1.115 0.000 0.991 62 V HN 0.963 nan 8.190 nan 0.000 0.434 63 V N 0.203 120.054 119.914 -0.105 0.000 3.160 63 V HA 1.139 5.259 4.120 0.001 0.000 0.310 63 V C 0.083 176.258 176.094 0.135 0.000 1.181 63 V CA -0.300 62.003 62.300 0.005 0.000 1.047 63 V CB 1.400 33.258 31.823 0.059 0.000 1.068 63 V HN 2.436 nan 8.190 nan 0.000 0.441 64 G N 0.853 109.721 108.800 0.113 0.000 2.220 64 G HA2 0.548 4.509 3.960 0.001 0.000 0.232 64 G HA3 0.548 4.509 3.960 0.001 0.000 0.232 64 G C -0.776 174.186 174.900 0.102 0.000 1.680 64 G CA -0.141 45.042 45.100 0.138 0.000 0.922 64 G HN 1.946 nan 8.290 nan 0.000 0.723 65 S N -0.345 115.403 115.700 0.080 0.000 2.621 65 S HA 0.975 5.446 4.470 0.001 0.000 0.302 65 S C -0.026 174.595 174.600 0.035 0.000 1.093 65 S CA 0.281 58.516 58.200 0.057 0.000 1.017 65 S CB 2.215 65.455 63.200 0.067 0.000 1.077 65 S HN 2.022 nan 8.310 nan 0.000 0.517 66 E N -0.101 120.103 120.200 0.007 0.000 2.210 66 E HA 0.515 4.866 4.350 0.001 0.000 0.266 66 E C -0.343 176.235 176.600 -0.036 0.000 0.883 66 E CA -0.739 55.656 56.400 -0.007 0.000 0.761 66 E CB 0.204 29.899 29.700 -0.008 0.000 1.156 66 E HN 0.740 nan 8.360 nan 0.000 0.412 67 D N 1.673 122.060 120.400 -0.022 0.000 2.907 67 D HA -0.156 4.485 4.640 0.001 0.000 0.226 67 D C 0.283 176.566 176.300 -0.028 0.000 1.141 67 D CA 1.002 54.986 54.000 -0.027 0.000 0.779 67 D CB -0.940 39.828 40.800 -0.052 0.000 1.095 67 D HN 0.552 nan 8.370 nan 0.000 0.430 68 N N -0.182 118.516 118.700 -0.003 0.000 2.325 68 N HA -0.001 4.739 4.740 0.001 0.000 0.182 68 N C 2.061 177.619 175.510 0.080 0.000 1.088 68 N CA 1.019 54.091 53.050 0.036 0.000 0.879 68 N CB 0.093 38.587 38.487 0.012 0.000 0.983 68 N HN 0.648 nan 8.380 nan 0.000 0.471 69 E N 1.236 121.470 120.200 0.055 0.000 2.118 69 E HA -0.162 4.189 4.350 0.001 0.000 0.195 69 E C 1.946 178.581 176.600 0.059 0.000 0.992 69 E CA 1.984 58.414 56.400 0.050 0.000 0.804 69 E CB -0.933 28.790 29.700 0.038 0.000 0.741 69 E HN 0.535 nan 8.360 nan 0.000 0.458 70 R N -0.892 119.656 120.500 0.079 0.000 2.507 70 R HA 0.451 4.792 4.340 0.001 0.000 0.298 70 R C 0.082 176.454 176.300 0.119 0.000 0.999 70 R CA 0.135 56.280 56.100 0.075 0.000 1.082 70 R CB -0.758 29.578 30.300 0.060 0.000 1.246 70 R HN 0.534 nan 8.270 nan 0.000 0.553 71 Y N 1.773 122.066 120.300 -0.012 0.000 2.417 71 Y HA 0.466 5.017 4.550 0.001 0.000 0.336 71 Y C -2.525 173.362 175.900 -0.022 0.000 0.961 71 Y CA -3.351 54.739 58.100 -0.016 0.000 1.215 71 Y CB 1.700 40.150 38.460 -0.017 0.000 1.120 71 Y HN 0.091 nan 8.280 nan 0.000 0.499 72 P HA 0.156 nan 4.420 nan 0.000 0.265 72 P C 0.680 177.867 177.300 -0.189 0.000 1.193 72 P CA 1.588 64.576 63.100 -0.187 0.000 0.765 72 P CB 0.754 32.331 31.700 -0.204 0.000 0.823 73 G N 1.854 110.605 108.800 -0.082 0.000 2.245 73 G HA2 -0.227 3.734 3.960 0.001 0.000 0.264 73 G HA3 -0.227 3.734 3.960 0.001 0.000 0.264 73 G C 0.207 175.105 174.900 -0.002 0.000 0.985 73 G CA 0.380 45.452 45.100 -0.047 0.000 0.625 73 G HN 0.631 nan 8.290 nan 0.000 0.536 74 T N 4.050 118.638 114.554 0.057 0.000 2.893 74 T HA 0.556 4.907 4.350 0.001 0.000 0.324 74 T C -2.258 172.415 174.700 -0.045 0.000 1.082 74 T CA -0.697 61.436 62.100 0.055 0.000 0.983 74 T CB 2.719 71.747 68.868 0.267 0.000 1.005 74 T HN 0.256 nan 8.240 nan 0.000 0.475 75 P HA 0.102 nan 4.420 nan 0.000 0.266 75 P C -0.614 176.612 177.300 -0.123 0.000 1.195 75 P CA -0.182 62.775 63.100 -0.237 0.000 0.768 75 P CB 0.826 32.219 31.700 -0.512 0.000 0.838 76 D N 1.516 121.920 120.400 0.007 0.000 2.332 76 D HA 0.330 4.971 4.640 0.001 0.000 0.252 76 D C -0.894 175.470 176.300 0.107 0.000 1.050 76 D CA -0.896 53.139 54.000 0.058 0.000 0.970 76 D CB 1.562 42.387 40.800 0.043 0.000 1.141 76 D HN 0.085 nan 8.370 nan 0.000 0.485 77 V N 1.502 121.473 119.914 0.096 0.000 2.488 77 V HA 0.282 4.403 4.120 0.001 0.000 0.293 77 V C -2.411 173.725 176.094 0.069 0.000 1.027 77 V CA -1.460 60.881 62.300 0.067 0.000 0.862 77 V CB 1.698 33.550 31.823 0.048 0.000 1.008 77 V HN 0.555 nan 8.190 nan 0.000 0.428 78 P HA 0.053 nan 4.420 nan 0.000 0.265 78 P C -0.072 177.281 177.300 0.090 0.000 1.193 78 P CA 0.127 63.268 63.100 0.068 0.000 0.765 78 P CB 0.884 32.622 31.700 0.063 0.000 0.823 79 E N 4.279 124.532 120.200 0.087 0.000 2.452 79 E HA 0.031 4.381 4.350 0.001 0.000 0.261 79 E C 0.018 176.706 176.600 0.146 0.000 0.987 79 E CA -0.092 56.390 56.400 0.136 0.000 0.926 79 E CB 0.320 30.051 29.700 0.051 0.000 0.934 79 E HN 0.484 nan 8.360 nan 0.000 0.452 80 R N 2.167 122.812 120.500 0.242 0.000 2.765 80 R HA 0.364 4.705 4.340 0.001 0.000 0.277 80 R C -1.772 174.655 176.300 0.212 0.000 1.028 80 R CA -0.890 55.329 56.100 0.198 0.000 0.860 80 R CB 0.214 30.562 30.300 0.080 0.000 1.270 80 R HN 0.299 nan 8.270 nan 0.000 0.484 81 I N 2.006 122.694 120.570 0.198 0.000 2.336 81 I HA 0.414 4.585 4.170 0.001 0.000 0.292 81 I C -0.359 175.826 176.117 0.112 0.000 0.991 81 I CA -0.590 60.797 61.300 0.146 0.000 1.227 81 I CB 1.685 39.825 38.000 0.234 0.000 1.366 81 I HN 0.458 nan 8.210 nan 0.000 0.466 82 I N 7.433 127.995 120.570 -0.015 0.000 2.382 82 I HA 0.414 4.585 4.170 0.001 0.000 0.286 82 I C -0.805 175.349 176.117 0.061 0.000 1.002 82 I CA -0.443 60.814 61.300 -0.072 0.000 1.135 82 I CB 0.855 38.553 38.000 -0.502 0.000 1.288 82 I HN 0.268 nan 8.210 nan 0.000 0.448 83 L N 5.591 126.951 121.223 0.228 0.000 2.342 83 L HA 0.487 4.828 4.340 0.001 0.000 0.271 83 L C 0.440 177.416 176.870 0.177 0.000 1.008 83 L CA -0.839 54.111 54.840 0.184 0.000 0.818 83 L CB 1.386 43.566 42.059 0.201 0.000 1.296 83 L HN 0.624 nan 8.230 nan 0.000 0.427 84 N N 0.340 119.108 118.700 0.113 0.000 2.707 84 N HA -0.150 4.591 4.740 0.001 0.000 0.253 84 N C -2.432 173.150 175.510 0.119 0.000 0.998 84 N CA -0.339 52.768 53.050 0.095 0.000 0.751 84 N CB -1.173 37.364 38.487 0.083 0.000 0.920 84 N HN 0.448 nan 8.380 nan 0.000 0.539 85 P HA 0.156 nan 4.420 nan 0.000 0.271 85 P C -0.371 176.971 177.300 0.070 0.000 1.218 85 P CA 0.101 63.257 63.100 0.094 0.000 0.780 85 P CB 1.434 33.103 31.700 -0.051 0.000 0.901 86 V N 4.566 124.536 119.914 0.094 0.000 2.524 86 V HA 0.358 4.479 4.120 0.001 0.000 0.297 86 V C 0.226 176.362 176.094 0.069 0.000 1.035 86 V CA -0.450 61.891 62.300 0.068 0.000 0.867 86 V CB 1.608 33.475 31.823 0.073 0.000 1.004 86 V HN 0.426 nan 8.190 nan 0.000 0.426 87 I N 3.672 124.265 120.570 0.039 0.000 2.404 87 I HA 0.575 4.746 4.170 0.001 0.000 0.293 87 I C -0.114 176.020 176.117 0.028 0.000 0.992 87 I CA -0.182 61.139 61.300 0.036 0.000 1.149 87 I CB 2.314 40.323 38.000 0.015 0.000 1.315 87 I HN 0.500 nan 8.210 nan 0.000 0.446 88 T N 6.498 121.073 114.554 0.035 0.000 2.840 88 T HA 0.364 4.715 4.350 0.001 0.000 0.287 88 T C -2.579 172.134 174.700 0.020 0.000 0.991 88 T CA -1.353 60.762 62.100 0.025 0.000 0.964 88 T CB 1.808 70.694 68.868 0.030 0.000 0.954 88 T HN 0.213 nan 8.240 nan 0.000 0.438 89 P HA 0.246 nan 4.420 nan 0.000 0.268 89 P C 0.211 177.516 177.300 0.008 0.000 1.205 89 P CA -0.209 62.892 63.100 0.003 0.000 0.771 89 P CB 0.663 32.358 31.700 -0.007 0.000 0.858 90 L N 0.323 121.552 121.223 0.009 0.000 2.664 90 L HA 0.236 4.577 4.340 0.001 0.000 0.233 90 L C 1.002 177.876 176.870 0.007 0.000 1.113 90 L CA 0.448 55.295 54.840 0.012 0.000 0.896 90 L CB 0.377 42.447 42.059 0.019 0.000 1.163 90 L HN 0.412 nan 8.230 nan 0.000 0.497 91 T N -1.629 112.926 114.554 0.001 0.000 2.843 91 T HA 0.299 4.649 4.350 0.001 0.000 0.302 91 T C 0.109 174.806 174.700 -0.006 0.000 1.232 91 T CA -0.536 61.563 62.100 -0.001 0.000 1.009 91 T CB 1.753 70.620 68.868 -0.001 0.000 1.254 91 T HN -0.209 nan 8.240 nan 0.000 0.504 92 K N 1.030 121.427 120.400 -0.005 0.000 2.361 92 K HA 0.199 4.520 4.320 0.001 0.000 0.194 92 K C -0.153 176.442 176.600 -0.009 0.000 1.032 92 K CA 0.123 56.405 56.287 -0.008 0.000 1.048 92 K CB 0.069 32.566 32.500 -0.005 0.000 0.842 92 K HN 0.560 nan 8.250 nan 0.000 0.526 93 D N 2.415 122.812 120.400 -0.006 0.000 2.424 93 D HA 0.027 4.668 4.640 0.001 0.000 0.244 93 D C 0.601 176.893 176.300 -0.012 0.000 1.134 93 D CA 0.602 54.599 54.000 -0.005 0.000 0.881 93 D CB 1.074 41.874 40.800 -0.000 0.000 1.191 93 D HN 0.144 nan 8.370 nan 0.000 0.445 94 T N -1.747 112.800 114.554 -0.012 0.000 2.906 94 T HA 0.655 5.006 4.350 0.001 0.000 0.295 94 T C -0.428 174.263 174.700 -0.014 0.000 1.075 94 T CA -0.886 61.199 62.100 -0.026 0.000 1.005 94 T CB 1.508 70.351 68.868 -0.042 0.000 1.136 94 T HN 0.055 nan 8.240 nan 0.000 0.498 95 S N 0.438 116.122 115.700 -0.027 0.000 2.519 95 S HA 0.719 5.190 4.470 0.001 0.000 0.309 95 S C 0.423 174.995 174.600 -0.047 0.000 1.100 95 S CA -0.828 57.374 58.200 0.003 0.000 1.059 95 S CB 1.354 64.566 63.200 0.020 0.000 1.008 95 S HN 1.152 nan 8.310 nan 0.000 0.478 96 G N 1.314 110.089 108.800 -0.041 0.000 2.503 96 G HA2 0.627 4.588 3.960 0.001 0.000 0.257 96 G HA3 0.627 4.588 3.960 0.001 0.000 0.257 96 G C -1.205 173.600 174.900 -0.160 0.000 1.214 96 G CA -0.160 44.705 45.100 -0.391 0.000 0.839 96 G HN 0.523 nan 8.290 nan 0.000 0.559 97 F N 0.327 119.900 119.950 -0.628 0.000 2.635 97 F HA 0.419 4.947 4.527 0.002 0.000 0.314 97 F C -1.547 174.126 175.800 -0.212 0.000 1.119 97 F CA -1.557 56.330 58.000 -0.188 0.000 1.000 97 F CB 1.381 40.333 39.000 -0.079 0.000 1.278 97 F HN 0.510 nan 8.300 nan 0.000 0.446 98 W N 5.798 126.768 121.300 -0.550 0.000 2.510 98 W HA 0.328 4.989 4.660 0.001 0.000 0.388 98 W C 0.132 176.450 176.519 -0.336 0.000 1.092 98 W CA -0.085 57.086 57.345 -0.291 0.000 1.562 98 W CB 0.231 29.541 29.460 -0.250 0.000 1.603 98 W HN 0.396 nan 8.180 nan 0.000 0.396 99 E N 1.230 121.449 120.200 0.032 0.000 2.373 99 E HA 0.530 4.881 4.350 0.001 0.000 0.263 99 E C 0.621 177.022 176.600 -0.332 0.000 1.073 99 E CA -0.247 56.146 56.400 -0.012 0.000 0.894 99 E CB 1.101 30.730 29.700 -0.119 0.000 1.008 99 E HN 0.465 nan 8.360 nan 0.000 0.420 100 G N -0.043 108.621 108.800 -0.228 0.000 2.658 100 G HA2 0.532 4.493 3.960 0.001 0.000 0.292 100 G HA3 0.532 4.493 3.960 0.001 0.000 0.292 100 G C -1.626 173.277 174.900 0.005 0.000 1.320 100 G CA -0.400 44.622 45.100 -0.129 0.000 0.933 100 G HN 0.614 nan 8.290 nan 0.000 0.476 101 C N 1.045 120.508 119.300 0.271 0.000 2.782 101 C HA 0.473 4.934 4.460 0.001 0.000 0.328 101 C C 1.508 176.666 174.990 0.280 0.000 1.145 101 C CA -0.661 58.598 59.018 0.401 0.000 1.358 101 C CB 0.266 28.427 27.740 0.701 0.000 1.841 101 C HN 0.758 nan 8.230 nan 0.000 0.477 102 L N 3.144 124.488 121.223 0.201 0.000 2.265 102 L HA -0.044 4.297 4.340 0.001 0.000 0.215 102 L C 2.176 179.124 176.870 0.131 0.000 1.117 102 L CA 1.379 56.294 54.840 0.124 0.000 0.782 102 L CB -0.229 41.869 42.059 0.064 0.000 0.914 102 L HN 0.802 nan 8.230 nan 0.000 0.441 103 S N -1.241 114.568 115.700 0.182 0.000 2.575 103 S HA 0.098 4.569 4.470 0.001 0.000 0.215 103 S C 0.723 175.421 174.600 0.163 0.000 0.966 103 S CA 0.058 58.349 58.200 0.153 0.000 0.911 103 S CB 0.480 63.782 63.200 0.169 0.000 0.780 103 S HN 0.097 nan 8.310 nan 0.000 0.514 104 V N 3.948 123.991 119.914 0.215 0.000 2.468 104 V HA 0.253 4.374 4.120 0.001 0.000 0.256 104 V C -2.570 173.646 176.094 0.203 0.000 0.998 104 V CA -1.895 60.531 62.300 0.210 0.000 1.114 104 V CB 0.478 32.474 31.823 0.288 0.000 1.378 104 V HN 0.156 nan 8.190 nan 0.000 0.573 105 P HA 0.142 nan 4.420 nan 0.000 0.265 105 P C 1.002 178.382 177.300 0.133 0.000 1.193 105 P CA 1.472 64.650 63.100 0.129 0.000 0.765 105 P CB 1.153 32.915 31.700 0.104 0.000 0.823 106 G N 1.788 110.664 108.800 0.127 0.000 2.159 106 G HA2 -0.229 3.732 3.960 0.001 0.000 0.256 106 G HA3 -0.229 3.732 3.960 0.001 0.000 0.256 106 G C 0.030 174.995 174.900 0.108 0.000 0.977 106 G CA 0.337 45.527 45.100 0.150 0.000 0.652 106 G HN 0.539 nan 8.290 nan 0.000 0.531 107 M N -1.398 118.240 119.600 0.064 0.000 2.704 107 M HA 0.783 5.264 4.480 0.001 0.000 0.284 107 M C 0.073 176.485 176.300 0.186 0.000 1.275 107 M CA -1.050 54.238 55.300 -0.019 0.000 0.811 107 M CB 2.441 34.919 32.600 -0.203 0.000 1.741 107 M HN 0.398 nan 8.290 nan 0.000 0.458 108 R N -0.550 120.113 120.500 0.271 0.000 2.690 108 R HA 0.861 5.202 4.340 0.001 0.000 0.269 108 R C -1.453 175.291 176.300 0.740 0.000 1.037 108 R CA -1.150 55.199 56.100 0.416 0.000 0.877 108 R CB 1.569 32.025 30.300 0.260 0.000 1.255 108 R HN 0.856 nan 8.270 nan 0.000 0.467 109 G N 0.582 109.781 108.800 0.664 0.000 2.696 109 G HA2 0.404 4.365 3.960 0.001 0.000 0.295 109 G HA3 0.404 4.365 3.960 0.001 0.000 0.295 109 G C -2.207 172.696 174.900 0.005 0.000 1.398 109 G CA -0.742 44.698 45.100 0.567 0.000 0.920 109 G HN 0.458 nan 8.290 nan 0.000 0.492 110 Y N 1.425 121.323 120.300 -0.671 0.000 2.436 110 Y HA 0.505 5.056 4.550 0.002 0.000 0.336 110 Y C -0.136 175.541 175.900 -0.371 0.000 1.049 110 Y CA -0.064 57.492 58.100 -0.907 0.000 1.294 110 Y CB 0.980 38.712 38.460 -1.214 0.000 1.179 110 Y HN 0.287 nan 8.280 nan 0.000 0.520 111 V N 6.242 125.769 119.914 -0.645 0.000 2.709 111 V HA 0.347 4.468 4.120 0.001 0.000 0.308 111 V C -0.954 174.835 176.094 -0.508 0.000 1.062 111 V CA -1.197 60.864 62.300 -0.398 0.000 0.901 111 V CB 2.032 33.763 31.823 -0.154 0.000 1.003 111 V HN 0.655 nan 8.190 nan 0.000 0.425 112 E N 4.134 124.127 120.200 -0.346 0.000 2.114 112 E HA 0.584 4.934 4.350 0.001 0.000 0.266 112 E C -0.838 175.673 176.600 -0.149 0.000 0.896 112 E CA -0.619 55.626 56.400 -0.258 0.000 0.750 112 E CB 2.065 31.657 29.700 -0.180 0.000 1.121 112 E HN 0.525 nan 8.360 nan 0.000 0.413 113 R N 2.861 123.286 120.500 -0.125 0.000 2.832 113 R HA 0.436 4.777 4.340 0.001 0.000 0.271 113 R C -2.596 173.660 176.300 -0.073 0.000 0.996 113 R CA -2.419 53.625 56.100 -0.093 0.000 0.977 113 R CB 1.121 31.364 30.300 -0.096 0.000 1.168 113 R HN 0.240 nan 8.270 nan 0.000 0.482 114 P HA -0.049 nan 4.420 nan 0.000 0.264 114 P C -0.402 176.869 177.300 -0.048 0.000 1.183 114 P CA 0.253 63.328 63.100 -0.042 0.000 0.763 114 P CB 0.437 32.118 31.700 -0.032 0.000 0.807 115 N N 1.797 120.474 118.700 -0.039 0.000 2.314 115 N HA -0.020 4.721 4.740 0.001 0.000 0.200 115 N C -0.139 175.350 175.510 -0.035 0.000 1.135 115 N CA 0.098 53.123 53.050 -0.042 0.000 0.835 115 N CB 0.105 38.575 38.487 -0.027 0.000 0.989 115 N HN 0.436 nan 8.380 nan 0.000 0.478 116 Q N 0.568 120.353 119.800 -0.025 0.000 2.296 116 Q HA 0.442 4.783 4.340 0.001 0.000 0.254 116 Q C -1.599 174.400 176.000 -0.002 0.000 0.936 116 Q CA -0.781 55.016 55.803 -0.011 0.000 0.834 116 Q CB 1.262 30.000 28.738 -0.000 0.000 1.340 116 Q HN 0.410 nan 8.270 nan 0.000 0.428 117 I N -0.704 119.871 120.570 0.008 0.000 3.145 117 I HA 0.696 4.867 4.170 0.001 0.000 0.313 117 I C -1.377 174.774 176.117 0.057 0.000 1.122 117 I CA -1.275 60.040 61.300 0.025 0.000 0.987 117 I CB 2.361 40.373 38.000 0.019 0.000 1.236 117 I HN 0.545 nan 8.210 nan 0.000 0.453 118 R N 3.909 124.450 120.500 0.068 0.000 2.387 118 R HA 0.663 5.004 4.340 0.001 0.000 0.314 118 R C -1.707 174.669 176.300 0.128 0.000 0.958 118 R CA -0.684 55.478 56.100 0.102 0.000 0.846 118 R CB 1.706 32.055 30.300 0.082 0.000 1.147 118 R HN 0.948 nan 8.270 nan 0.000 0.447 119 M N 3.921 123.645 119.600 0.207 0.000 2.326 119 M HA 0.313 4.794 4.480 0.001 0.000 0.306 119 M C -1.502 175.087 176.300 0.482 0.000 1.054 119 M CA -0.482 54.967 55.300 0.249 0.000 0.922 119 M CB 2.251 34.907 32.600 0.092 0.000 1.632 119 M HN 0.578 nan 8.290 nan 0.000 0.436 120 Q N 4.608 124.648 119.800 0.400 0.000 2.333 120 Q HA 0.694 5.035 4.340 0.001 0.000 0.267 120 Q C -1.663 174.634 176.000 0.496 0.000 1.012 120 Q CA -0.587 55.434 55.803 0.362 0.000 0.824 120 Q CB 2.086 30.923 28.738 0.166 0.000 1.290 120 Q HN 0.800 nan 8.270 nan 0.000 0.449 121 W N 1.373 122.728 121.300 0.092 0.000 2.895 121 W HA 0.647 5.308 4.660 0.002 0.000 0.377 121 W C -2.147 174.480 176.519 0.180 0.000 1.191 121 W CA -1.093 56.303 57.345 0.085 0.000 1.179 121 W CB 1.140 30.607 29.460 0.012 0.000 1.469 121 W HN 0.534 nan 8.180 nan 0.000 0.577 122 M N 3.452 123.203 119.600 0.251 0.000 2.395 122 M HA 0.321 4.802 4.480 0.001 0.000 0.307 122 M C -1.068 175.426 176.300 0.324 0.000 1.091 122 M CA -0.547 54.837 55.300 0.141 0.000 0.919 122 M CB 1.669 34.313 32.600 0.073 0.000 1.662 122 M HN 0.646 nan 8.290 nan 0.000 0.440 123 D N 2.374 122.977 120.400 0.339 0.000 2.506 123 D HA 0.214 4.855 4.640 0.001 0.000 0.272 123 D C 0.374 176.829 176.300 0.259 0.000 1.214 123 D CA -0.253 53.966 54.000 0.366 0.000 1.067 123 D CB 0.363 41.415 40.800 0.421 0.000 1.117 123 D HN 0.636 nan 8.370 nan 0.000 0.578 124 E N -0.759 119.612 120.200 0.284 0.000 2.409 124 E HA -0.080 4.271 4.350 0.001 0.000 0.198 124 E C 0.940 177.639 176.600 0.166 0.000 1.024 124 E CA 0.991 57.566 56.400 0.292 0.000 0.861 124 E CB -0.436 29.504 29.700 0.400 0.000 0.788 124 E HN 0.467 nan 8.360 nan 0.000 0.521 125 K N -0.216 120.268 120.400 0.140 0.000 2.404 125 K HA 0.235 4.555 4.320 0.001 0.000 0.194 125 K C 0.891 177.506 176.600 0.025 0.000 1.023 125 K CA 0.403 56.737 56.287 0.079 0.000 1.094 125 K CB 0.469 33.021 32.500 0.085 0.000 0.841 125 K HN 0.272 nan 8.250 nan 0.000 0.523 126 G N 1.580 110.391 108.800 0.020 0.000 2.176 126 G HA2 -0.230 3.731 3.960 0.001 0.000 0.253 126 G HA3 -0.230 3.731 3.960 0.001 0.000 0.253 126 G C -0.198 174.654 174.900 -0.080 0.000 0.979 126 G CA -0.354 44.726 45.100 -0.034 0.000 0.641 126 G HN 0.264 nan 8.290 nan 0.000 0.530 127 N N 1.191 119.841 118.700 -0.083 0.000 2.492 127 N HA 0.271 5.012 4.740 0.001 0.000 0.260 127 N C 0.173 175.407 175.510 -0.461 0.000 1.215 127 N CA 0.450 53.318 53.050 -0.303 0.000 0.923 127 N CB 0.558 38.833 38.487 -0.354 0.000 1.092 127 N HN 0.320 nan 8.380 nan 0.000 0.448 128 Q N 1.683 121.107 119.800 -0.627 0.000 2.256 128 Q HA 0.476 4.817 4.340 0.001 0.000 0.257 128 Q C -0.775 174.670 176.000 -0.925 0.000 0.936 128 Q CA -0.255 55.216 55.803 -0.553 0.000 0.903 128 Q CB 1.139 29.685 28.738 -0.321 0.000 1.263 128 Q HN 0.397 nan 8.270 nan 0.000 0.440 129 F N 0.494 120.027 119.950 -0.695 0.000 2.577 129 F HA 0.366 4.894 4.527 0.002 0.000 0.318 129 F C 0.174 175.636 175.800 -0.564 0.000 1.065 129 F CA -0.864 56.613 58.000 -0.870 0.000 0.929 129 F CB 2.034 39.881 39.000 -1.920 0.000 1.237 129 F HN 0.278 nan 8.300 nan 0.000 0.468 130 D N 2.112 122.452 120.400 -0.101 0.000 2.411 130 D HA 0.180 4.821 4.640 0.001 0.000 0.239 130 D C -1.065 175.319 176.300 0.140 0.000 1.307 130 D CA -0.099 53.938 54.000 0.061 0.000 0.930 130 D CB 0.675 41.484 40.800 0.014 0.000 1.395 130 D HN 0.467 nan 8.370 nan 0.000 0.536 131 E N 0.545 120.923 120.200 0.297 0.000 2.339 131 E HA 0.448 4.799 4.350 0.001 0.000 0.262 131 E C -0.441 176.300 176.600 0.235 0.000 0.934 131 E CA -0.767 55.800 56.400 0.278 0.000 0.802 131 E CB 1.701 31.634 29.700 0.388 0.000 1.275 131 E HN 0.105 nan 8.360 nan 0.000 0.427 132 T N 1.868 116.522 114.554 0.166 0.000 2.743 132 T HA 0.409 4.760 4.350 0.001 0.000 0.292 132 T C 0.125 174.891 174.700 0.110 0.000 0.972 132 T CA -0.496 61.675 62.100 0.117 0.000 0.967 132 T CB 0.103 69.019 68.868 0.080 0.000 0.926 132 T HN 0.147 nan 8.240 nan 0.000 0.459 133 I N 4.470 125.096 120.570 0.093 0.000 2.525 133 I HA 0.567 4.737 4.170 0.001 0.000 0.301 133 I C 0.048 176.158 176.117 -0.012 0.000 0.992 133 I CA -0.918 60.410 61.300 0.046 0.000 1.162 133 I CB 1.811 39.850 38.000 0.065 0.000 1.332 133 I HN 0.695 nan 8.210 nan 0.000 0.458 134 D N 2.315 122.685 120.400 -0.051 0.000 2.664 134 D HA 0.637 5.278 4.640 0.001 0.000 0.292 134 D C 0.244 176.491 176.300 -0.088 0.000 1.214 134 D CA -0.031 53.935 54.000 -0.057 0.000 0.932 134 D CB 1.063 41.851 40.800 -0.020 0.000 1.420 134 D HN 0.773 nan 8.370 nan 0.000 0.471 135 G N -0.334 108.428 108.800 -0.062 0.000 2.574 135 G HA2 -0.392 3.569 3.960 0.001 0.000 0.282 135 G HA3 -0.392 3.569 3.960 0.001 0.000 0.282 135 G C 0.653 175.500 174.900 -0.089 0.000 1.257 135 G CA 0.758 45.831 45.100 -0.046 0.000 0.956 135 G HN 0.744 nan 8.290 nan 0.000 0.560 136 Y N 1.804 121.975 120.300 -0.215 0.000 2.114 136 Y HA -0.156 4.395 4.550 0.001 0.000 0.282 136 Y C 3.009 178.674 175.900 -0.393 0.000 1.165 136 Y CA 2.959 60.870 58.100 -0.314 0.000 1.148 136 Y CB -0.431 37.872 38.460 -0.261 0.000 0.972 136 Y HN 0.565 nan 8.280 nan 0.000 0.504 137 K N -0.342 119.780 120.400 -0.463 0.000 2.103 137 K HA -0.173 4.148 4.320 0.001 0.000 0.207 137 K C 2.336 178.353 176.600 -0.971 0.000 1.048 137 K CA 1.130 56.894 56.287 -0.872 0.000 0.930 137 K CB -0.415 31.625 32.500 -0.768 0.000 0.716 137 K HN 0.395 nan 8.250 nan 0.000 0.444 138 A N 1.462 123.963 122.820 -0.532 0.000 1.902 138 A HA -0.147 4.174 4.320 0.001 0.000 0.217 138 A C 2.114 179.518 177.584 -0.300 0.000 1.181 138 A CA 1.278 53.118 52.037 -0.328 0.000 0.623 138 A CB -0.527 18.366 19.000 -0.178 0.000 0.818 138 A HN 0.172 nan 8.150 nan 0.000 0.443 139 I N -0.640 119.704 120.570 -0.377 0.000 2.202 139 I HA -0.189 3.982 4.170 0.001 0.000 0.242 139 I C 2.354 178.256 176.117 -0.358 0.000 1.091 139 I CA 1.035 62.127 61.300 -0.348 0.000 1.368 139 I CB -0.387 37.343 38.000 -0.451 0.000 1.058 139 I HN 0.144 nan 8.210 nan 0.000 0.410 140 V N 0.487 120.046 119.914 -0.593 0.000 2.287 140 V HA -0.331 3.790 4.120 0.001 0.000 0.248 140 V C 2.249 178.279 176.094 -0.105 0.000 1.053 140 V CA 2.024 64.045 62.300 -0.464 0.000 1.027 140 V CB -0.862 30.564 31.823 -0.662 0.000 0.646 140 V HN 0.376 nan 8.190 nan 0.000 0.447 141 Y N 0.091 120.233 120.300 -0.263 0.000 2.181 141 Y HA -0.297 4.254 4.550 0.002 0.000 0.288 141 Y C 2.870 178.687 175.900 -0.138 0.000 1.146 141 Y CA 1.333 59.304 58.100 -0.215 0.000 1.164 141 Y CB -0.199 38.103 38.460 -0.263 0.000 0.982 141 Y HN 0.318 nan 8.280 nan 0.000 0.515 142 Q N -0.734 119.089 119.800 0.039 0.000 2.084 142 Q HA -0.253 4.088 4.340 0.001 0.000 0.202 142 Q C 1.960 177.964 176.000 0.007 0.000 0.978 142 Q CA 1.739 57.541 55.803 -0.002 0.000 0.844 142 Q CB -0.367 28.347 28.738 -0.040 0.000 0.898 142 Q HN 0.618 nan 8.270 nan 0.000 0.426 143 H N 0.664 119.680 119.070 -0.090 0.000 2.319 143 H HA -0.141 4.415 4.556 0.001 0.000 0.299 143 H C 1.901 177.201 175.328 -0.046 0.000 1.092 143 H CA 1.612 57.608 56.048 -0.088 0.000 1.302 143 H CB 0.387 30.094 29.762 -0.091 0.000 1.373 143 H HN 0.119 nan 8.280 nan 0.000 0.497 144 E N 0.033 120.392 120.200 0.264 0.000 2.051 144 E HA -0.152 4.199 4.350 0.001 0.000 0.192 144 E C 2.657 179.342 176.600 0.142 0.000 0.991 144 E CA 1.148 57.703 56.400 0.259 0.000 0.799 144 E CB -0.785 28.982 29.700 0.112 0.000 0.748 144 E HN 0.548 nan 8.360 nan 0.000 0.449 145 C N 1.401 120.726 119.300 0.042 0.000 2.422 145 C HA -0.091 4.370 4.460 0.001 0.000 0.279 145 C C 2.235 177.222 174.990 -0.005 0.000 1.305 145 C CA 0.250 59.272 59.018 0.005 0.000 1.757 145 C CB -0.792 26.934 27.740 -0.024 0.000 1.962 145 C HN 0.369 nan 8.230 nan 0.000 0.499 146 D N 0.013 120.378 120.400 -0.059 0.000 2.133 146 D HA -0.136 4.505 4.640 0.001 0.000 0.195 146 D C 1.971 178.206 176.300 -0.109 0.000 0.997 146 D CA 1.221 55.144 54.000 -0.128 0.000 0.840 146 D CB -0.527 40.124 40.800 -0.247 0.000 0.947 146 D HN 0.571 nan 8.370 nan 0.000 0.452 147 H N 0.068 119.109 119.070 -0.048 0.000 2.387 147 H HA -0.061 4.496 4.556 0.002 0.000 0.299 147 H C 2.234 177.548 175.328 -0.023 0.000 1.099 147 H CA 0.711 56.741 56.048 -0.031 0.000 1.315 147 H CB -0.224 29.537 29.762 -0.001 0.000 1.380 147 H HN 0.239 nan 8.280 nan 0.000 0.513 148 L N 0.366 121.651 121.223 0.104 0.000 2.362 148 L HA -0.119 4.222 4.340 0.001 0.000 0.219 148 L C 1.570 178.456 176.870 0.027 0.000 1.134 148 L CA 0.777 55.648 54.840 0.053 0.000 0.807 148 L CB -0.127 41.953 42.059 0.035 0.000 0.927 148 L HN 0.178 nan 8.230 nan 0.000 0.447 149 Q N 0.073 119.878 119.800 0.009 0.000 2.220 149 Q HA 0.179 4.520 4.340 0.001 0.000 0.205 149 Q C 1.135 177.126 176.000 -0.015 0.000 0.865 149 Q CA 0.595 56.393 55.803 -0.009 0.000 0.960 149 Q CB 1.086 29.809 28.738 -0.025 0.000 1.097 149 Q HN 0.497 nan 8.270 nan 0.000 0.493 150 G N 1.832 110.632 108.800 -0.000 0.000 2.198 150 G HA2 -0.259 3.701 3.960 0.001 0.000 0.257 150 G HA3 -0.259 3.701 3.960 0.001 0.000 0.257 150 G C 0.033 174.906 174.900 -0.045 0.000 1.042 150 G CA 0.090 45.188 45.100 -0.003 0.000 0.791 150 G HN 0.340 nan 8.290 nan 0.000 0.502 151 I N 0.148 120.663 120.570 -0.091 0.000 2.433 151 I HA 0.549 4.720 4.170 0.001 0.000 0.292 151 I C 0.595 176.540 176.117 -0.286 0.000 1.001 151 I CA -0.998 60.207 61.300 -0.159 0.000 1.119 151 I CB 1.588 39.497 38.000 -0.152 0.000 1.289 151 I HN -0.050 nan 8.210 nan 0.000 0.438 152 L N 4.724 125.781 121.223 -0.277 0.000 2.313 152 L HA 0.319 4.660 4.340 0.001 0.000 0.268 152 L C 0.740 177.398 176.870 -0.354 0.000 1.010 152 L CA -0.798 53.828 54.840 -0.358 0.000 0.814 152 L CB 1.233 43.140 42.059 -0.253 0.000 1.304 152 L HN 0.639 nan 8.230 nan 0.000 0.441 153 Y N 0.644 120.713 120.300 -0.385 0.000 2.403 153 Y HA -0.110 4.440 4.550 0.001 0.000 0.291 153 Y C 1.761 177.509 175.900 -0.253 0.000 1.143 153 Y CA 1.070 58.990 58.100 -0.299 0.000 1.257 153 Y CB -1.014 37.327 38.460 -0.198 0.000 0.984 153 Y HN 0.320 nan 8.280 nan 0.000 0.550 154 V N -1.632 117.733 119.914 -0.916 0.000 2.913 154 V HA -0.183 3.938 4.120 0.001 0.000 0.260 154 V C 1.310 177.131 176.094 -0.454 0.000 1.098 154 V CA 1.943 63.752 62.300 -0.818 0.000 1.121 154 V CB -0.575 30.779 31.823 -0.781 0.000 0.714 154 V HN 0.305 nan 8.190 nan 0.000 0.487 155 D N 0.982 121.182 120.400 -0.332 0.000 2.317 155 D HA 0.017 4.658 4.640 0.001 0.000 0.211 155 D C 1.944 178.135 176.300 -0.182 0.000 0.966 155 D CA 0.885 54.752 54.000 -0.222 0.000 0.876 155 D CB -0.051 40.639 40.800 -0.183 0.000 0.927 155 D HN 0.544 nan 8.370 nan 0.000 0.519 156 R N -0.052 120.339 120.500 -0.182 0.000 2.577 156 R HA 0.278 4.619 4.340 0.001 0.000 0.344 156 R C 0.167 176.392 176.300 -0.126 0.000 1.037 156 R CA -0.304 55.716 56.100 -0.133 0.000 1.102 156 R CB 0.750 30.983 30.300 -0.112 0.000 1.313 156 R HN 0.036 nan 8.270 nan 0.000 0.561 157 L N 1.979 123.102 121.223 -0.166 0.000 2.525 157 L HA -0.050 4.290 4.340 0.001 0.000 0.278 157 L C 1.859 178.668 176.870 -0.102 0.000 1.218 157 L CA 0.382 55.131 54.840 -0.152 0.000 0.878 157 L CB 0.461 42.368 42.059 -0.253 0.000 1.127 157 L HN 0.152 nan 8.230 nan 0.000 0.492 158 K N 1.631 121.989 120.400 -0.070 0.000 2.097 158 K HA -0.140 4.181 4.320 0.001 0.000 0.206 158 K C 0.055 176.650 176.600 -0.009 0.000 1.049 158 K CA 1.535 57.810 56.287 -0.020 0.000 0.933 158 K CB 0.246 32.793 32.500 0.079 0.000 0.717 158 K HN 0.732 nan 8.250 nan 0.000 0.442 159 D N -1.646 118.750 120.400 -0.006 0.000 2.871 159 D HA 0.011 4.652 4.640 0.001 0.000 0.209 159 D C 0.259 176.579 176.300 0.034 0.000 1.292 159 D CA -0.250 53.756 54.000 0.009 0.000 0.869 159 D CB 1.598 42.412 40.800 0.023 0.000 1.663 159 D HN 0.102 nan 8.370 nan 0.000 0.557 160 T N 0.909 115.483 114.554 0.034 0.000 2.946 160 T HA -0.160 4.191 4.350 0.001 0.000 0.271 160 T C 1.337 176.154 174.700 0.194 0.000 1.104 160 T CA 0.949 63.109 62.100 0.101 0.000 1.114 160 T CB -0.125 68.792 68.868 0.082 0.000 0.867 160 T HN 0.414 nan 8.240 nan 0.000 0.513 161 K N 0.600 121.085 120.400 0.141 0.000 2.296 161 K HA 0.192 4.513 4.320 0.001 0.000 0.200 161 K C 0.718 177.447 176.600 0.215 0.000 1.048 161 K CA 0.502 56.882 56.287 0.155 0.000 0.966 161 K CB -0.089 32.474 32.500 0.105 0.000 0.754 161 K HN 0.409 nan 8.250 nan 0.000 0.466 162 L N 1.829 123.180 121.223 0.213 0.000 2.598 162 L HA 0.288 4.629 4.340 0.001 0.000 0.241 162 L C -0.862 176.275 176.870 0.443 0.000 1.244 162 L CA -0.610 54.403 54.840 0.289 0.000 1.198 162 L CB -0.137 41.905 42.059 -0.029 0.000 1.448 162 L HN -0.031 nan 8.230 nan 0.000 0.406 163 F N 0.272 120.407 119.950 0.308 0.000 2.672 163 F HA 0.750 5.278 4.527 0.001 0.000 0.311 163 F C -0.224 175.680 175.800 0.173 0.000 1.113 163 F CA -0.569 57.588 58.000 0.261 0.000 0.996 163 F CB 1.505 40.579 39.000 0.124 0.000 1.286 163 F HN 0.134 nan 8.300 nan 0.000 0.441 164 G N 2.615 111.195 108.800 -0.367 0.000 2.321 164 G HA2 0.400 4.360 3.960 0.001 0.000 0.296 164 G HA3 0.400 4.360 3.960 0.001 0.000 0.296 164 G C -2.147 172.460 174.900 -0.489 0.000 1.287 164 G CA -0.882 43.945 45.100 -0.455 0.000 0.846 164 G HN 0.462 nan 8.290 nan 0.000 0.508 165 F N 1.503 121.368 119.950 -0.142 0.000 2.396 165 F HA 0.318 4.846 4.527 0.001 0.000 0.343 165 F C 1.867 177.636 175.800 -0.053 0.000 1.104 165 F CA -0.726 57.223 58.000 -0.084 0.000 1.161 165 F CB 1.099 40.057 39.000 -0.070 0.000 1.146 165 F HN 0.332 nan 8.300 nan 0.000 0.522 166 N N 2.094 120.865 118.700 0.118 0.000 2.021 166 N HA -0.223 4.518 4.740 0.001 0.000 0.198 166 N C 1.503 177.035 175.510 0.037 0.000 1.041 166 N CA 1.908 54.988 53.050 0.050 0.000 0.862 166 N CB -0.268 38.250 38.487 0.052 0.000 1.048 166 N HN 0.700 nan 8.380 nan 0.000 0.427 167 E N -0.235 120.003 120.200 0.063 0.000 2.153 167 E HA -0.081 4.270 4.350 0.001 0.000 0.194 167 E C 1.720 178.330 176.600 0.017 0.000 0.988 167 E CA 1.188 57.603 56.400 0.025 0.000 0.811 167 E CB -0.074 29.634 29.700 0.015 0.000 0.746 167 E HN 0.374 nan 8.360 nan 0.000 0.466 168 T N 1.211 115.798 114.554 0.054 0.000 2.812 168 T HA -0.047 4.303 4.350 0.001 0.000 0.264 168 T C 1.935 176.652 174.700 0.028 0.000 1.042 168 T CA 0.608 62.731 62.100 0.038 0.000 1.140 168 T CB -0.092 68.827 68.868 0.086 0.000 0.870 168 T HN 0.071 nan 8.240 nan 0.000 0.445 169 L N 0.991 122.233 121.223 0.032 0.000 2.083 169 L HA -0.119 4.222 4.340 0.001 0.000 0.209 169 L C 2.490 179.357 176.870 -0.006 0.000 1.083 169 L CA 1.106 55.953 54.840 0.011 0.000 0.752 169 L CB -0.579 41.398 42.059 -0.137 0.000 0.899 169 L HN 0.195 nan 8.230 nan 0.000 0.433 170 D N -0.147 120.227 120.400 -0.043 0.000 2.084 170 D HA -0.164 4.477 4.640 0.001 0.000 0.194 170 D C 2.299 178.573 176.300 -0.044 0.000 0.990 170 D CA 1.945 55.914 54.000 -0.052 0.000 0.826 170 D CB -0.229 40.545 40.800 -0.044 0.000 0.971 170 D HN 0.339 nan 8.370 nan 0.000 0.453 171 S N -0.449 115.224 115.700 -0.044 0.000 2.555 171 S HA 0.021 4.492 4.470 0.001 0.000 0.230 171 S C 1.749 176.289 174.600 -0.101 0.000 0.978 171 S CA 0.520 58.684 58.200 -0.059 0.000 0.934 171 S CB 0.134 63.305 63.200 -0.048 0.000 0.766 171 S HN -0.034 nan 8.310 nan 0.000 0.533 172 S N 0.136 115.750 115.700 -0.144 0.000 2.505 172 S HA 0.231 4.702 4.470 0.001 0.000 0.216 172 S C -0.428 173.803 174.600 -0.615 0.000 1.018 172 S CA -0.308 57.697 58.200 -0.326 0.000 0.911 172 S CB 0.053 63.057 63.200 -0.326 0.000 0.818 172 S HN 0.726 nan 8.310 nan 0.000 0.497 173 H N 1.700 120.714 119.070 -0.094 0.000 2.569 173 H HA 0.395 4.952 4.556 0.001 0.000 0.247 173 H C -0.693 174.575 175.328 -0.100 0.000 1.346 173 H CA -0.686 55.300 56.048 -0.104 0.000 1.502 173 H CB 0.217 29.886 29.762 -0.156 0.000 1.512 173 H HN 0.084 nan 8.280 nan 0.000 0.502 174 N N 1.565 120.250 118.700 -0.026 0.000 2.515 174 N HA 0.380 5.121 4.740 0.001 0.000 0.279 174 N C 0.113 175.612 175.510 -0.018 0.000 1.164 174 N CA -0.266 52.767 53.050 -0.028 0.000 0.982 174 N CB 2.317 40.780 38.487 -0.040 0.000 1.170 174 N HN 0.325 nan 8.380 nan 0.000 0.474 175 V N -2.195 117.706 119.914 -0.022 0.000 3.105 175 V HA 0.367 4.488 4.120 0.001 0.000 0.311 175 V C 0.768 176.851 176.094 -0.019 0.000 1.287 175 V CA -0.979 61.310 62.300 -0.019 0.000 1.066 175 V CB 1.346 33.156 31.823 -0.023 0.000 1.105 175 V HN 0.516 nan 8.190 nan 0.000 0.462 176 L N 2.249 123.462 121.223 -0.017 0.000 2.869 176 L HA 0.057 4.398 4.340 0.001 0.000 0.259 176 L C 0.952 177.812 176.870 -0.017 0.000 1.162 176 L CA 0.371 55.201 54.840 -0.016 0.000 0.975 176 L CB -1.230 40.820 42.059 -0.015 0.000 1.217 176 L HN 0.976 nan 8.230 nan 0.000 0.418 177 D N 0.000 120.389 120.400 -0.018 0.000 6.856 177 D HA 0.000 4.641 4.640 0.001 0.000 0.175 177 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 177 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683