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 3hfi_1_A DATA FIRST_RESID 25 DATA SEQUENCE TTEVITSRIE PANRYVAEKL RITPGQDILY LERLRSIGDE KAMLIENRIN DATA SEQUENCE IELCPGIVEI DFNQHNLFPT IESLSKRKIR YSESRYAARL IGNERGHFLD DATA SEQUENCE ISEDAPVLHL EQLVFFSREL PVEFGNVWLK GNKYYLG 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 25 T HA 0.000 nan 4.350 nan 0.000 0.228 25 T C 0.000 174.712 174.700 0.020 0.000 1.109 25 T CA 0.000 62.111 62.100 0.018 0.000 1.349 25 T CB 0.000 68.879 68.868 0.018 0.000 0.612 26 T N 1.232 115.798 114.554 0.019 0.000 2.812 26 T HA 0.708 5.058 4.350 0.000 0.000 0.282 26 T C -0.851 173.858 174.700 0.014 0.000 0.990 26 T CA -0.737 61.372 62.100 0.015 0.000 0.960 26 T CB 1.197 70.074 68.868 0.015 0.000 0.948 26 T HN 0.715 nan 8.240 nan 0.000 0.438 27 E N 3.294 123.497 120.200 0.006 0.000 2.199 27 E HA 0.529 4.880 4.350 0.000 0.000 0.269 27 E C -0.987 175.607 176.600 -0.011 0.000 0.899 27 E CA -1.138 55.266 56.400 0.007 0.000 0.772 27 E CB 1.947 31.654 29.700 0.011 0.000 1.155 27 E HN 0.402 nan 8.360 nan 0.000 0.408 28 V N 4.904 124.822 119.914 0.006 0.000 2.470 28 V HA 0.017 4.137 4.120 0.000 0.000 0.276 28 V C 1.233 177.315 176.094 -0.020 0.000 1.040 28 V CA 0.213 62.509 62.300 -0.006 0.000 1.008 28 V CB 0.348 32.199 31.823 0.047 0.000 0.990 28 V HN 0.771 nan 8.190 nan 0.000 0.477 29 I N 3.145 123.672 120.570 -0.071 0.000 2.429 29 I HA 0.066 4.236 4.170 0.000 0.000 0.247 29 I C 1.074 177.183 176.117 -0.014 0.000 1.099 29 I CA 1.117 62.372 61.300 -0.075 0.000 1.422 29 I CB 0.350 38.193 38.000 -0.262 0.000 1.112 29 I HN 0.681 nan 8.210 nan 0.000 0.430 30 T N -0.724 113.824 114.554 -0.009 0.000 2.840 30 T HA 0.475 4.825 4.350 0.000 0.000 0.317 30 T C -1.276 173.475 174.700 0.086 0.000 1.401 30 T CA -0.521 61.616 62.100 0.063 0.000 1.028 30 T CB 1.371 70.305 68.868 0.110 0.000 1.317 30 T HN 0.230 nan 8.240 nan 0.000 0.495 31 S N 2.581 118.356 115.700 0.124 0.000 2.618 31 S HA 0.931 5.401 4.470 0.000 0.000 0.277 31 S C -1.045 173.665 174.600 0.183 0.000 1.138 31 S CA -0.936 57.362 58.200 0.163 0.000 0.844 31 S CB 2.476 65.742 63.200 0.110 0.000 1.127 31 S HN 0.899 nan 8.310 nan 0.000 0.474 32 R N 0.225 120.851 120.500 0.210 0.000 2.634 32 R HA 0.460 4.800 4.340 0.000 0.000 0.263 32 R C -1.930 174.449 176.300 0.132 0.000 1.060 32 R CA -0.641 55.545 56.100 0.144 0.000 0.898 32 R CB 1.063 31.434 30.300 0.119 0.000 1.253 32 R HN 0.674 nan 8.270 nan 0.000 0.461 33 I N 3.787 124.406 120.570 0.081 0.000 2.331 33 I HA 0.278 4.448 4.170 0.000 0.000 0.292 33 I C 0.106 176.253 176.117 0.050 0.000 0.998 33 I CA -0.050 61.291 61.300 0.069 0.000 1.267 33 I CB 1.049 39.079 38.000 0.050 0.000 1.386 33 I HN 0.683 nan 8.210 nan 0.000 0.476 34 E N 7.467 127.698 120.200 0.053 0.000 2.408 34 E HA 0.640 4.990 4.350 0.000 0.000 0.275 34 E C -3.003 173.616 176.600 0.032 0.000 0.935 34 E CA -2.357 54.060 56.400 0.028 0.000 0.775 34 E CB 2.039 31.741 29.700 0.004 0.000 1.277 34 E HN 0.133 nan 8.360 nan 0.000 0.455 35 P HA 0.101 nan 4.420 nan 0.000 0.271 35 P C -0.702 176.616 177.300 0.029 0.000 1.220 35 P CA -0.040 63.073 63.100 0.022 0.000 0.768 35 P CB 0.797 32.505 31.700 0.014 0.000 0.848 36 A N 3.553 126.391 122.820 0.029 0.000 2.524 36 A HA 0.157 4.477 4.320 0.000 0.000 0.250 36 A C 0.778 178.380 177.584 0.030 0.000 1.078 36 A CA -0.147 51.909 52.037 0.032 0.000 0.761 36 A CB -0.775 18.233 19.000 0.012 0.000 1.012 36 A HN 0.685 nan 8.150 nan 0.000 0.500 37 N N 2.355 121.086 118.700 0.051 0.000 2.347 37 N HA 0.150 4.891 4.740 0.000 0.000 0.253 37 N C 0.741 176.280 175.510 0.050 0.000 1.274 37 N CA -0.183 52.900 53.050 0.055 0.000 0.941 37 N CB 0.294 38.828 38.487 0.079 0.000 1.200 37 N HN 0.577 nan 8.380 nan 0.000 0.514 38 R N -1.308 119.225 120.500 0.056 0.000 2.091 38 R HA -0.190 4.150 4.340 0.000 0.000 0.238 38 R C 1.652 177.983 176.300 0.053 0.000 1.136 38 R CA 1.569 57.694 56.100 0.042 0.000 0.959 38 R CB -0.666 29.662 30.300 0.048 0.000 0.856 38 R HN 0.654 nan 8.270 nan 0.000 0.437 39 Y N 0.826 121.100 120.300 -0.043 0.000 2.163 39 Y HA -0.190 4.360 4.550 -0.000 0.000 0.288 39 Y C 2.057 177.853 175.900 -0.173 0.000 1.136 39 Y CA 1.220 59.271 58.100 -0.082 0.000 1.147 39 Y CB -0.266 38.175 38.460 -0.032 0.000 0.987 39 Y HN -0.231 nan 8.280 nan 0.000 0.509 40 V N 0.365 120.218 119.914 -0.102 0.000 2.427 40 V HA -0.297 3.823 4.120 0.000 0.000 0.248 40 V C 2.650 178.582 176.094 -0.271 0.000 1.051 40 V CA 1.684 63.830 62.300 -0.258 0.000 1.048 40 V CB -1.503 30.339 31.823 0.032 0.000 0.666 40 V HN 0.555 nan 8.190 nan 0.000 0.456 41 A N -0.308 122.425 122.820 -0.144 0.000 1.877 41 A HA -0.283 4.037 4.320 0.000 0.000 0.216 41 A C 2.306 179.785 177.584 -0.175 0.000 1.186 41 A CA 2.017 53.980 52.037 -0.122 0.000 0.620 41 A CB -0.539 18.427 19.000 -0.058 0.000 0.822 41 A HN 0.629 nan 8.150 nan 0.000 0.443 42 E N -0.162 119.916 120.200 -0.204 0.000 2.058 42 E HA -0.260 4.090 4.350 0.000 0.000 0.194 42 E C 1.784 178.193 176.600 -0.319 0.000 0.997 42 E CA 1.445 57.714 56.400 -0.219 0.000 0.801 42 E CB -0.101 29.485 29.700 -0.191 0.000 0.746 42 E HN 0.375 nan 8.360 nan 0.000 0.450 43 K N 0.413 120.487 120.400 -0.542 0.000 2.032 43 K HA -0.128 4.192 4.320 0.000 0.000 0.209 43 K C 2.234 178.577 176.600 -0.428 0.000 1.048 43 K CA 1.018 56.930 56.287 -0.625 0.000 0.927 43 K CB -0.445 31.329 32.500 -1.209 0.000 0.712 43 K HN 0.315 nan 8.250 nan 0.000 0.441 44 L N 0.671 121.681 121.223 -0.355 0.000 2.599 44 L HA 0.088 4.428 4.340 0.000 0.000 0.230 44 L C -0.005 176.762 176.870 -0.172 0.000 1.141 44 L CA 0.051 54.741 54.840 -0.249 0.000 0.877 44 L CB -0.178 41.778 42.059 -0.172 0.000 1.009 44 L HN 0.214 nan 8.230 nan 0.000 0.447 45 R N 1.003 121.409 120.500 -0.155 0.000 3.264 45 R HA -0.180 4.160 4.340 0.000 0.000 0.251 45 R C -0.344 175.919 176.300 -0.063 0.000 0.971 45 R CA 0.675 56.720 56.100 -0.091 0.000 0.658 45 R CB -2.266 27.999 30.300 -0.059 0.000 1.095 45 R HN 0.516 nan 8.270 nan 0.000 0.443 46 I N -4.436 116.094 120.570 -0.068 0.000 3.206 46 I HA 0.516 4.686 4.170 0.000 0.000 0.313 46 I C 0.280 176.376 176.117 -0.035 0.000 1.103 46 I CA -1.188 60.087 61.300 -0.041 0.000 0.985 46 I CB 2.078 40.058 38.000 -0.035 0.000 1.240 46 I HN -0.163 nan 8.210 nan 0.000 0.464 47 T N 3.432 117.974 114.554 -0.020 0.000 2.834 47 T HA 0.253 4.603 4.350 0.000 0.000 0.298 47 T C -2.394 172.297 174.700 -0.014 0.000 0.966 47 T CA -0.504 61.587 62.100 -0.015 0.000 1.141 47 T CB 0.096 68.960 68.868 -0.007 0.000 0.905 47 T HN 0.437 nan 8.240 nan 0.000 0.535 48 P HA 0.120 nan 4.420 nan 0.000 0.263 48 P C 1.109 178.410 177.300 0.001 0.000 1.175 48 P CA 1.059 64.155 63.100 -0.006 0.000 0.761 48 P CB 0.177 31.876 31.700 -0.002 0.000 0.794 49 G N 1.479 110.282 108.800 0.005 0.000 2.217 49 G HA2 -0.280 3.680 3.960 0.000 0.000 0.246 49 G HA3 -0.280 3.680 3.960 0.000 0.000 0.246 49 G C 0.299 175.204 174.900 0.009 0.000 0.990 49 G CA -0.018 45.087 45.100 0.008 0.000 0.627 49 G HN 0.669 nan 8.290 nan 0.000 0.522 50 Q N 1.241 121.046 119.800 0.007 0.000 2.311 50 Q HA 0.346 4.686 4.340 0.000 0.000 0.272 50 Q C -0.514 175.495 176.000 0.016 0.000 1.012 50 Q CA -0.305 55.503 55.803 0.009 0.000 0.891 50 Q CB 0.312 29.053 28.738 0.005 0.000 1.201 50 Q HN 0.291 nan 8.270 nan 0.000 0.391 51 D N 3.296 123.708 120.400 0.019 0.000 2.458 51 D HA 0.174 4.814 4.640 0.000 0.000 0.243 51 D C -0.284 176.035 176.300 0.032 0.000 1.146 51 D CA 0.327 54.343 54.000 0.027 0.000 0.877 51 D CB 0.298 41.113 40.800 0.026 0.000 1.176 51 D HN 0.445 nan 8.370 nan 0.000 0.461 52 I N -0.841 119.756 120.570 0.044 0.000 3.002 52 I HA 0.481 4.651 4.170 0.000 0.000 0.310 52 I C -1.084 175.076 176.117 0.071 0.000 1.087 52 I CA -1.408 59.923 61.300 0.052 0.000 1.017 52 I CB 1.181 39.215 38.000 0.055 0.000 1.226 52 I HN 0.052 nan 8.210 nan 0.000 0.443 53 L N 3.693 124.956 121.223 0.066 0.000 2.265 53 L HA 0.462 4.802 4.340 0.000 0.000 0.288 53 L C -1.206 175.727 176.870 0.105 0.000 1.058 53 L CA -0.117 54.771 54.840 0.081 0.000 0.809 53 L CB 0.583 42.674 42.059 0.053 0.000 1.179 53 L HN 0.689 nan 8.230 nan 0.000 0.429 54 Y N 5.642 125.947 120.300 0.007 0.000 2.330 54 Y HA 0.667 5.217 4.550 -0.000 0.000 0.336 54 Y C -1.515 174.377 175.900 -0.014 0.000 1.036 54 Y CA -0.721 57.380 58.100 0.002 0.000 1.125 54 Y CB 1.228 39.700 38.460 0.021 0.000 1.194 54 Y HN 0.613 nan 8.280 nan 0.000 0.469 55 L N 6.014 126.868 121.223 -0.614 0.000 2.381 55 L HA 0.426 4.767 4.340 0.000 0.000 0.274 55 L C -0.922 175.519 176.870 -0.716 0.000 0.988 55 L CA -0.721 53.827 54.840 -0.486 0.000 0.824 55 L CB 2.021 43.868 42.059 -0.353 0.000 1.263 55 L HN 0.748 nan 8.230 nan 0.000 0.410 56 E N 3.780 123.692 120.200 -0.480 0.000 2.158 56 E HA 0.635 4.985 4.350 0.000 0.000 0.271 56 E C -1.033 175.429 176.600 -0.230 0.000 0.911 56 E CA -0.663 55.527 56.400 -0.351 0.000 0.767 56 E CB 1.069 30.650 29.700 -0.198 0.000 1.120 56 E HN 0.471 nan 8.360 nan 0.000 0.405 57 R N 3.142 123.525 120.500 -0.196 0.000 2.628 57 R HA 0.446 4.786 4.340 0.000 0.000 0.288 57 R C -1.425 174.814 176.300 -0.101 0.000 0.980 57 R CA -0.918 55.103 56.100 -0.132 0.000 0.891 57 R CB 1.616 31.846 30.300 -0.116 0.000 1.188 57 R HN 0.358 nan 8.270 nan 0.000 0.450 58 L N 2.726 123.903 121.223 -0.077 0.000 2.305 58 L HA 0.496 4.836 4.340 0.000 0.000 0.284 58 L C -0.705 176.164 176.870 -0.002 0.000 1.013 58 L CA -0.330 54.487 54.840 -0.038 0.000 0.819 58 L CB 1.201 43.239 42.059 -0.036 0.000 1.227 58 L HN 0.549 nan 8.230 nan 0.000 0.417 59 R N 3.387 123.897 120.500 0.016 0.000 2.295 59 R HA 0.729 5.069 4.340 0.000 0.000 0.324 59 R C -1.100 175.220 176.300 0.032 0.000 0.968 59 R CA -0.214 55.899 56.100 0.022 0.000 0.837 59 R CB 1.026 31.341 30.300 0.024 0.000 1.133 59 R HN 0.790 nan 8.270 nan 0.000 0.450 60 S N 4.365 120.083 115.700 0.029 0.000 2.503 60 S HA 0.532 5.002 4.470 0.000 0.000 0.301 60 S C -0.190 174.426 174.600 0.026 0.000 1.087 60 S CA -0.890 57.329 58.200 0.032 0.000 1.042 60 S CB 1.479 64.699 63.200 0.033 0.000 1.043 60 S HN 0.585 nan 8.310 nan 0.000 0.489 61 I N 2.344 122.929 120.570 0.026 0.000 2.405 61 I HA 0.532 4.702 4.170 0.000 0.000 0.280 61 I C 0.947 177.076 176.117 0.020 0.000 1.027 61 I CA -0.136 61.178 61.300 0.022 0.000 1.161 61 I CB 0.907 38.920 38.000 0.022 0.000 1.300 61 I HN 1.145 nan 8.210 nan 0.000 0.463 62 G N 4.086 112.896 108.800 0.018 0.000 2.147 62 G HA2 -0.306 3.654 3.960 0.000 0.000 0.244 62 G HA3 -0.306 3.654 3.960 0.000 0.000 0.244 62 G C 0.442 175.352 174.900 0.017 0.000 1.005 62 G CA 0.341 45.451 45.100 0.016 0.000 0.713 62 G HN 0.801 nan 8.290 nan 0.000 0.515 63 D N -0.995 119.416 120.400 0.019 0.000 3.091 63 D HA -0.144 4.496 4.640 0.000 0.000 0.216 63 D C 0.185 176.499 176.300 0.023 0.000 1.129 63 D CA 1.940 55.952 54.000 0.020 0.000 0.913 63 D CB -0.786 40.024 40.800 0.017 0.000 1.101 63 D HN 0.915 nan 8.370 nan 0.000 0.426 64 E N 0.458 120.673 120.200 0.025 0.000 2.183 64 E HA 0.317 4.667 4.350 0.000 0.000 0.271 64 E C -0.543 176.078 176.600 0.035 0.000 0.919 64 E CA -0.796 55.621 56.400 0.029 0.000 0.781 64 E CB 0.827 30.543 29.700 0.026 0.000 1.140 64 E HN 0.034 nan 8.360 nan 0.000 0.402 65 K N 2.564 122.990 120.400 0.043 0.000 2.363 65 K HA 0.160 4.480 4.320 0.000 0.000 0.289 65 K C 0.349 176.982 176.600 0.056 0.000 1.063 65 K CA -0.026 56.293 56.287 0.053 0.000 0.967 65 K CB 1.153 33.694 32.500 0.067 0.000 0.987 65 K HN 0.514 nan 8.250 nan 0.000 0.473 66 A N 4.966 127.818 122.820 0.053 0.000 1.844 66 A HA 0.100 4.420 4.320 0.000 0.000 0.212 66 A C 0.724 178.353 177.584 0.074 0.000 1.221 66 A CA 0.789 52.859 52.037 0.055 0.000 0.607 66 A CB -0.033 18.993 19.000 0.042 0.000 0.878 66 A HN 0.802 nan 8.150 nan 0.000 0.451 67 M N -2.038 117.608 119.600 0.077 0.000 2.578 67 M HA 0.734 5.214 4.480 0.000 0.000 0.276 67 M C -1.855 174.511 176.300 0.109 0.000 1.245 67 M CA -0.850 54.514 55.300 0.106 0.000 0.871 67 M CB 1.856 34.505 32.600 0.081 0.000 1.722 67 M HN 0.088 nan 8.290 nan 0.000 0.473 68 L N 2.894 124.226 121.223 0.181 0.000 2.296 68 L HA 0.716 5.056 4.340 0.000 0.000 0.286 68 L C -1.585 175.425 176.870 0.232 0.000 1.023 68 L CA -0.380 54.561 54.840 0.169 0.000 0.812 68 L CB 1.296 43.459 42.059 0.174 0.000 1.223 68 L HN 0.733 nan 8.230 nan 0.000 0.421 69 I N 4.508 125.128 120.570 0.083 0.000 2.406 69 I HA 0.391 4.561 4.170 0.000 0.000 0.290 69 I C -0.514 175.575 176.117 -0.046 0.000 0.999 69 I CA -0.539 60.775 61.300 0.023 0.000 1.124 69 I CB 1.713 39.691 38.000 -0.037 0.000 1.289 69 I HN 0.563 nan 8.210 nan 0.000 0.441 70 E N 5.616 125.797 120.200 -0.032 0.000 2.141 70 E HA 0.330 4.680 4.350 0.000 0.000 0.259 70 E C -1.150 175.319 176.600 -0.219 0.000 0.883 70 E CA -0.575 55.723 56.400 -0.170 0.000 0.744 70 E CB 1.288 31.047 29.700 0.098 0.000 1.150 70 E HN 0.544 nan 8.360 nan 0.000 0.420 71 N N 2.238 120.742 118.700 -0.326 0.000 2.473 71 N HA 0.374 5.114 4.740 0.000 0.000 0.291 71 N C -0.704 174.690 175.510 -0.193 0.000 1.083 71 N CA -0.526 52.374 53.050 -0.250 0.000 0.951 71 N CB 1.259 39.562 38.487 -0.307 0.000 1.164 71 N HN 0.138 nan 8.380 nan 0.000 0.480 72 R N 1.846 122.309 120.500 -0.061 0.000 2.476 72 R HA 0.501 4.841 4.340 0.000 0.000 0.305 72 R C -1.127 175.178 176.300 0.009 0.000 0.965 72 R CA -0.570 55.555 56.100 0.042 0.000 0.867 72 R CB 1.240 31.649 30.300 0.182 0.000 1.176 72 R HN 0.481 nan 8.270 nan 0.000 0.447 73 I N 2.111 122.670 120.570 -0.019 0.000 2.406 73 I HA 0.189 4.359 4.170 0.000 0.000 0.290 73 I C -0.171 175.939 176.117 -0.012 0.000 0.999 73 I CA -0.898 60.372 61.300 -0.049 0.000 1.124 73 I CB 1.797 39.738 38.000 -0.098 0.000 1.289 73 I HN 0.396 nan 8.210 nan 0.000 0.441 74 N N 6.919 125.607 118.700 -0.019 0.000 2.400 74 N HA 0.102 4.842 4.740 0.000 0.000 0.267 74 N C 0.998 176.526 175.510 0.030 0.000 1.208 74 N CA -0.006 53.046 53.050 0.003 0.000 0.951 74 N CB 0.573 39.056 38.487 -0.006 0.000 1.227 74 N HN 0.673 nan 8.380 nan 0.000 0.488 75 I N 0.034 120.624 120.570 0.034 0.000 2.830 75 I HA -0.020 4.151 4.170 0.000 0.000 0.263 75 I C 0.769 176.917 176.117 0.052 0.000 1.230 75 I CA 0.685 62.013 61.300 0.046 0.000 1.480 75 I CB -0.055 37.970 38.000 0.043 0.000 1.095 75 I HN 0.217 nan 8.210 nan 0.000 0.455 76 E N 2.201 122.429 120.200 0.047 0.000 2.209 76 E HA -0.113 4.237 4.350 0.000 0.000 0.196 76 E C 2.244 178.882 176.600 0.063 0.000 0.993 76 E CA 1.123 57.550 56.400 0.046 0.000 0.819 76 E CB -0.337 29.386 29.700 0.038 0.000 0.745 76 E HN 0.623 nan 8.360 nan 0.000 0.477 77 L N -0.175 121.106 121.223 0.097 0.000 2.446 77 L HA 0.043 4.383 4.340 0.000 0.000 0.219 77 L C 0.565 177.517 176.870 0.136 0.000 1.116 77 L CA 0.172 55.099 54.840 0.145 0.000 0.844 77 L CB 0.226 42.456 42.059 0.285 0.000 0.970 77 L HN 0.064 nan 8.230 nan 0.000 0.457 78 C N -0.999 118.370 119.300 0.114 0.000 3.002 78 C HA 0.416 4.876 4.460 0.000 0.000 0.248 78 C C -2.517 172.509 174.990 0.060 0.000 1.153 78 C CA -2.481 56.594 59.018 0.095 0.000 1.502 78 C CB -0.587 27.230 27.740 0.127 0.000 1.805 78 C HN -0.027 nan 8.230 nan 0.000 0.450 79 P HA 0.248 nan 4.420 nan 0.000 0.256 79 P C 1.216 178.525 177.300 0.015 0.000 1.173 79 P CA 2.237 65.350 63.100 0.022 0.000 0.768 79 P CB -0.030 31.678 31.700 0.012 0.000 0.758 80 G N 3.314 112.121 108.800 0.011 0.000 2.201 80 G HA2 -0.296 3.664 3.960 0.000 0.000 0.212 80 G HA3 -0.296 3.664 3.960 0.000 0.000 0.212 80 G C 0.795 175.691 174.900 -0.008 0.000 0.994 80 G CA 0.128 45.223 45.100 -0.008 0.000 0.644 80 G HN 0.539 nan 8.290 nan 0.000 0.508 81 I N 1.935 122.525 120.570 0.034 0.000 2.394 81 I HA -0.046 4.124 4.170 0.000 0.000 0.251 81 I C 2.745 178.917 176.117 0.091 0.000 1.136 81 I CA 2.197 63.551 61.300 0.090 0.000 1.425 81 I CB 0.098 38.181 38.000 0.138 0.000 1.079 81 I HN 0.588 nan 8.210 nan 0.000 0.425 82 V N -2.234 117.715 119.914 0.058 0.000 2.913 82 V HA -0.144 3.976 4.120 0.000 0.000 0.260 82 V C 1.817 177.916 176.094 0.007 0.000 1.098 82 V CA 1.683 64.017 62.300 0.055 0.000 1.121 82 V CB -1.111 30.738 31.823 0.043 0.000 0.714 82 V HN 0.472 nan 8.190 nan 0.000 0.487 83 E N 0.322 120.499 120.200 -0.039 0.000 2.474 83 E HA 0.234 4.584 4.350 0.000 0.000 0.194 83 E C 0.430 176.938 176.600 -0.153 0.000 1.041 83 E CA -0.262 56.094 56.400 -0.073 0.000 0.874 83 E CB 0.213 29.874 29.700 -0.064 0.000 0.914 83 E HN 0.490 nan 8.360 nan 0.000 0.498 84 I N 1.703 122.110 120.570 -0.272 0.000 2.638 84 I HA 0.021 4.191 4.170 0.000 0.000 0.286 84 I C 0.310 176.121 176.117 -0.509 0.000 1.088 84 I CA -0.257 60.714 61.300 -0.548 0.000 1.397 84 I CB 0.386 37.736 38.000 -1.084 0.000 1.414 84 I HN -0.076 nan 8.210 nan 0.000 0.566 85 D N 4.908 125.111 120.400 -0.329 0.000 2.412 85 D HA 0.212 4.852 4.640 0.000 0.000 0.224 85 D C 0.287 176.487 176.300 -0.167 0.000 1.093 85 D CA -0.280 53.617 54.000 -0.171 0.000 0.850 85 D CB 0.237 41.011 40.800 -0.042 0.000 1.046 85 D HN 0.263 nan 8.370 nan 0.000 0.507 86 F N 2.111 122.093 119.950 0.053 0.000 2.773 86 F HA 0.172 4.699 4.527 0.000 0.000 0.304 86 F C 1.702 177.501 175.800 -0.002 0.000 1.129 86 F CA -0.155 57.865 58.000 0.032 0.000 1.378 86 F CB -0.161 38.827 39.000 -0.020 0.000 1.095 86 F HN 0.340 nan 8.300 nan 0.000 0.565 87 N N -0.455 118.309 118.700 0.106 0.000 2.457 87 N HA -0.094 4.646 4.740 0.000 0.000 0.180 87 N C 1.658 177.160 175.510 -0.014 0.000 1.050 87 N CA 0.477 53.553 53.050 0.042 0.000 0.906 87 N CB 0.092 38.592 38.487 0.020 0.000 0.968 87 N HN 0.187 nan 8.380 nan 0.000 0.445 88 Q N -0.625 119.136 119.800 -0.065 0.000 2.280 88 Q HA 0.181 4.521 4.340 0.000 0.000 0.228 88 Q C -0.379 175.307 176.000 -0.523 0.000 0.857 88 Q CA 0.470 56.118 55.803 -0.260 0.000 0.939 88 Q CB 0.821 29.380 28.738 -0.298 0.000 1.114 88 Q HN 0.448 nan 8.270 nan 0.000 0.514 89 H N -0.566 118.515 119.070 0.018 0.000 2.895 89 H HA 0.360 4.916 4.556 0.000 0.000 0.373 89 H C -0.786 174.670 175.328 0.213 0.000 1.174 89 H CA -0.681 55.405 56.048 0.064 0.000 1.144 89 H CB 1.157 30.889 29.762 -0.051 0.000 1.793 89 H HN -0.048 nan 8.280 nan 0.000 0.551 90 N N 1.176 120.059 118.700 0.305 0.000 2.499 90 N HA 0.082 4.822 4.740 0.000 0.000 0.281 90 N C 0.580 176.225 175.510 0.225 0.000 1.098 90 N CA -0.502 52.685 53.050 0.228 0.000 0.979 90 N CB 1.639 40.221 38.487 0.158 0.000 1.121 90 N HN 0.364 nan 8.380 nan 0.000 0.466 91 L N 2.101 123.311 121.223 -0.022 0.000 1.988 91 L HA 0.005 4.345 4.340 0.000 0.000 0.207 91 L C 1.119 177.777 176.870 -0.354 0.000 1.071 91 L CA 1.890 56.451 54.840 -0.464 0.000 0.744 91 L CB -0.485 41.030 42.059 -0.906 0.000 0.893 91 L HN 0.578 nan 8.230 nan 0.000 0.433 92 F N -0.219 119.714 119.950 -0.028 0.000 2.163 92 F HA 0.021 4.548 4.527 -0.000 0.000 0.297 92 F C -0.276 175.563 175.800 0.065 0.000 1.094 92 F CA 1.077 59.078 58.000 0.002 0.000 1.290 92 F CB -2.187 36.802 39.000 -0.019 0.000 1.017 92 F HN 0.172 nan 8.300 nan 0.000 0.483 93 P HA -0.136 nan 4.420 nan 0.000 0.216 93 P C 1.514 178.906 177.300 0.153 0.000 1.150 93 P CA 2.028 65.231 63.100 0.171 0.000 0.843 93 P CB -0.227 31.564 31.700 0.151 0.000 0.787 94 T N -0.859 113.794 114.554 0.164 0.000 2.857 94 T HA -0.044 4.306 4.350 0.000 0.000 0.266 94 T C 1.769 176.555 174.700 0.142 0.000 1.048 94 T CA 0.841 63.037 62.100 0.161 0.000 1.139 94 T CB -0.801 68.250 68.868 0.305 0.000 0.874 94 T HN 0.069 nan 8.240 nan 0.000 0.455 95 I N 1.128 121.776 120.570 0.131 0.000 2.163 95 I HA -0.210 3.960 4.170 0.000 0.000 0.243 95 I C 2.678 178.946 176.117 0.252 0.000 1.085 95 I CA 1.520 62.925 61.300 0.174 0.000 1.347 95 I CB -0.353 37.717 38.000 0.117 0.000 1.044 95 I HN 0.350 nan 8.210 nan 0.000 0.408 96 E N 0.343 120.685 120.200 0.237 0.000 2.047 96 E HA -0.154 4.196 4.350 0.000 0.000 0.191 96 E C 2.341 178.995 176.600 0.090 0.000 0.987 96 E CA 1.568 58.084 56.400 0.194 0.000 0.799 96 E CB -0.044 29.765 29.700 0.181 0.000 0.752 96 E HN 0.412 nan 8.360 nan 0.000 0.449 97 S N 1.392 117.140 115.700 0.080 0.000 2.353 97 S HA -0.140 4.330 4.470 0.000 0.000 0.222 97 S C 2.113 176.726 174.600 0.022 0.000 1.035 97 S CA 0.955 59.179 58.200 0.040 0.000 1.025 97 S CB -0.297 62.922 63.200 0.032 0.000 0.902 97 S HN 0.185 nan 8.310 nan 0.000 0.440 98 L N 1.766 123.012 121.223 0.038 0.000 2.141 98 L HA -0.078 4.262 4.340 0.000 0.000 0.209 98 L C 2.650 179.530 176.870 0.016 0.000 1.094 98 L CA 1.373 56.229 54.840 0.026 0.000 0.763 98 L CB -0.739 41.346 42.059 0.044 0.000 0.908 98 L HN 0.441 nan 8.230 nan 0.000 0.437 99 S N -0.960 114.750 115.700 0.017 0.000 2.470 99 S HA -0.070 4.400 4.470 0.000 0.000 0.225 99 S C 0.974 175.486 174.600 -0.146 0.000 1.006 99 S CA -0.044 58.112 58.200 -0.073 0.000 0.934 99 S CB -0.129 62.978 63.200 -0.155 0.000 0.778 99 S HN 0.357 nan 8.310 nan 0.000 0.517 100 K N 0.628 120.969 120.400 -0.099 0.000 3.035 100 K HA -0.193 4.127 4.320 0.000 0.000 0.262 100 K C -0.405 176.091 176.600 -0.172 0.000 1.024 100 K CA 0.674 56.901 56.287 -0.099 0.000 0.748 100 K CB -1.511 30.947 32.500 -0.069 0.000 1.247 100 K HN 0.541 nan 8.250 nan 0.000 0.482 101 R N 0.479 120.802 120.500 -0.295 0.000 2.740 101 R HA 0.392 4.732 4.340 0.000 0.000 0.282 101 R C -0.544 175.650 176.300 -0.176 0.000 0.969 101 R CA -1.093 54.750 56.100 -0.428 0.000 0.918 101 R CB 1.579 31.178 30.300 -1.168 0.000 1.175 101 R HN -0.034 nan 8.270 nan 0.000 0.464 102 K N 1.544 121.934 120.400 -0.017 0.000 2.143 102 K HA 0.354 4.674 4.320 0.000 0.000 0.272 102 K C -0.173 176.623 176.600 0.327 0.000 1.001 102 K CA -0.403 55.961 56.287 0.129 0.000 0.915 102 K CB 1.185 33.721 32.500 0.060 0.000 1.047 102 K HN 0.363 nan 8.250 nan 0.000 0.458 103 I N 3.768 124.536 120.570 0.330 0.000 2.505 103 I HA 0.012 4.182 4.170 0.000 0.000 0.287 103 I C 1.146 177.319 176.117 0.094 0.000 1.104 103 I CA 0.373 61.826 61.300 0.255 0.000 1.387 103 I CB 0.434 38.519 38.000 0.141 0.000 1.404 103 I HN 0.551 nan 8.210 nan 0.000 0.528 104 R N 4.785 125.325 120.500 0.066 0.000 2.344 104 R HA 0.249 4.589 4.340 0.000 0.000 0.209 104 R C -0.733 175.243 176.300 -0.540 0.000 0.886 104 R CA 0.108 56.070 56.100 -0.231 0.000 1.040 104 R CB 0.570 30.695 30.300 -0.293 0.000 1.114 104 R HN 0.486 nan 8.270 nan 0.000 0.547 105 Y N -1.344 118.986 120.300 0.051 0.000 2.597 105 Y HA 0.467 5.017 4.550 0.000 0.000 0.340 105 Y C -0.371 175.594 175.900 0.108 0.000 1.097 105 Y CA -1.013 57.084 58.100 -0.005 0.000 1.037 105 Y CB 2.437 40.771 38.460 -0.210 0.000 1.305 105 Y HN -0.298 nan 8.280 nan 0.000 0.463 106 S N 0.618 116.464 115.700 0.243 0.000 2.536 106 S HA 0.580 5.050 4.470 0.000 0.000 0.271 106 S C -1.630 173.058 174.600 0.148 0.000 1.134 106 S CA -0.725 57.581 58.200 0.176 0.000 0.897 106 S CB 1.553 64.772 63.200 0.033 0.000 1.094 106 S HN 0.646 nan 8.310 nan 0.000 0.473 107 E N 1.186 121.479 120.200 0.155 0.000 2.272 107 E HA 0.644 4.995 4.350 0.000 0.000 0.269 107 E C -1.401 175.190 176.600 -0.014 0.000 0.877 107 E CA -0.690 55.758 56.400 0.081 0.000 0.755 107 E CB 2.228 32.011 29.700 0.137 0.000 1.192 107 E HN 0.442 nan 8.360 nan 0.000 0.422 108 S N 1.422 117.059 115.700 -0.105 0.000 2.599 108 S HA 0.613 5.083 4.470 0.000 0.000 0.287 108 S C -0.925 173.450 174.600 -0.375 0.000 1.105 108 S CA -0.835 57.173 58.200 -0.321 0.000 0.899 108 S CB 1.966 64.847 63.200 -0.532 0.000 1.100 108 S HN 0.438 nan 8.310 nan 0.000 0.482 109 R N 1.209 121.415 120.500 -0.490 0.000 2.538 109 R HA 0.493 4.833 4.340 0.000 0.000 0.292 109 R C -2.059 173.988 176.300 -0.422 0.000 1.008 109 R CA -0.445 55.474 56.100 -0.301 0.000 0.896 109 R CB 0.880 31.121 30.300 -0.098 0.000 1.187 109 R HN 0.708 nan 8.270 nan 0.000 0.440 110 Y N 1.951 122.218 120.300 -0.055 0.000 2.377 110 Y HA 0.751 5.301 4.550 -0.000 0.000 0.339 110 Y C 0.179 176.065 175.900 -0.022 0.000 1.011 110 Y CA -0.621 57.436 58.100 -0.071 0.000 1.093 110 Y CB 2.418 40.846 38.460 -0.053 0.000 1.201 110 Y HN 0.689 nan 8.280 nan 0.000 0.455 111 A N 1.376 124.274 122.820 0.130 0.000 2.572 111 A HA 0.849 5.169 4.320 0.000 0.000 0.295 111 A C -1.348 176.316 177.584 0.134 0.000 1.072 111 A CA -0.750 51.363 52.037 0.127 0.000 0.691 111 A CB 0.802 19.887 19.000 0.141 0.000 1.291 111 A HN 0.883 nan 8.150 nan 0.000 0.404 112 A N 1.939 124.825 122.820 0.110 0.000 2.366 112 A HA 0.700 5.020 4.320 0.000 0.000 0.272 112 A C 0.251 177.904 177.584 0.116 0.000 1.135 112 A CA -0.275 51.826 52.037 0.107 0.000 0.804 112 A CB 0.193 19.241 19.000 0.079 0.000 1.064 112 A HN 0.721 nan 8.150 nan 0.000 0.499 113 R N 1.586 122.176 120.500 0.150 0.000 2.888 113 R HA 0.501 4.841 4.340 0.000 0.000 0.264 113 R C -1.411 174.980 176.300 0.151 0.000 1.045 113 R CA -0.943 55.251 56.100 0.157 0.000 0.962 113 R CB 1.167 31.605 30.300 0.229 0.000 1.210 113 R HN 0.536 nan 8.270 nan 0.000 0.479 114 L N 2.951 124.242 121.223 0.113 0.000 2.297 114 L HA 0.197 4.537 4.340 0.000 0.000 0.277 114 L C 1.773 178.675 176.870 0.052 0.000 1.040 114 L CA -0.278 54.607 54.840 0.076 0.000 0.867 114 L CB 0.402 42.486 42.059 0.042 0.000 1.244 114 L HN 0.702 nan 8.230 nan 0.000 0.433 115 I N 3.319 123.925 120.570 0.060 0.000 2.181 115 I HA -0.258 3.913 4.170 0.000 0.000 0.240 115 I C 1.142 177.141 176.117 -0.197 0.000 1.006 115 I CA 2.065 63.343 61.300 -0.037 0.000 1.284 115 I CB -0.069 37.921 38.000 -0.017 0.000 0.990 115 I HN 0.876 nan 8.210 nan 0.000 0.408 116 G N -1.788 106.939 108.800 -0.122 0.000 2.497 116 G HA2 -0.209 3.751 3.960 0.000 0.000 0.686 116 G HA3 -0.209 3.751 3.960 0.000 0.000 0.686 116 G C 0.042 174.870 174.900 -0.120 0.000 1.288 116 G CA 0.103 45.123 45.100 -0.133 0.000 0.899 116 G HN 0.589 nan 8.290 nan 0.000 0.608 117 N N -0.261 118.376 118.700 -0.105 0.000 2.109 117 N HA -0.074 4.666 4.740 0.000 0.000 0.188 117 N C 1.940 177.366 175.510 -0.141 0.000 1.034 117 N CA 2.330 55.318 53.050 -0.103 0.000 0.846 117 N CB -0.084 38.351 38.487 -0.086 0.000 1.010 117 N HN 0.751 nan 8.380 nan 0.000 0.425 118 E N -0.081 120.034 120.200 -0.141 0.000 2.072 118 E HA -0.113 4.237 4.350 0.000 0.000 0.191 118 E C 2.059 178.552 176.600 -0.180 0.000 0.985 118 E CA 0.710 57.000 56.400 -0.185 0.000 0.801 118 E CB 0.012 29.665 29.700 -0.078 0.000 0.750 118 E HN 0.306 nan 8.360 nan 0.000 0.452 119 R N -0.148 120.306 120.500 -0.077 0.000 2.081 119 R HA -0.066 4.274 4.340 0.000 0.000 0.235 119 R C 2.521 178.801 176.300 -0.033 0.000 1.131 119 R CA 1.046 57.138 56.100 -0.015 0.000 0.960 119 R CB -0.517 29.561 30.300 -0.371 0.000 0.856 119 R HN 0.283 nan 8.270 nan 0.000 0.436 120 G N 0.241 108.979 108.800 -0.104 0.000 2.476 120 G HA2 -0.324 3.636 3.960 0.000 0.000 0.218 120 G HA3 -0.324 3.636 3.960 0.000 0.000 0.218 120 G C 0.931 175.783 174.900 -0.081 0.000 1.164 120 G CA 1.336 46.393 45.100 -0.072 0.000 0.768 120 G HN 0.379 nan 8.290 nan 0.000 0.560 121 H N -0.589 118.371 119.070 -0.184 0.000 2.387 121 H HA 0.017 4.573 4.556 0.000 0.000 0.299 121 H C 2.290 177.482 175.328 -0.228 0.000 1.090 121 H CA 1.562 57.456 56.048 -0.257 0.000 1.332 121 H CB -0.204 29.322 29.762 -0.393 0.000 1.386 121 H HN 0.397 nan 8.280 nan 0.000 0.516 122 F N -0.515 119.413 119.950 -0.036 0.000 2.234 122 F HA -0.063 4.464 4.527 0.000 0.000 0.299 122 F C 1.775 177.573 175.800 -0.005 0.000 1.087 122 F CA 0.934 58.922 58.000 -0.019 0.000 1.340 122 F CB -0.165 38.820 39.000 -0.025 0.000 1.031 122 F HN 0.105 nan 8.300 nan 0.000 0.500 123 L N -1.093 120.223 121.223 0.155 0.000 2.693 123 L HA 0.107 4.447 4.340 0.000 0.000 0.235 123 L C 0.471 177.378 176.870 0.063 0.000 1.127 123 L CA 0.122 55.028 54.840 0.110 0.000 0.914 123 L CB 0.003 42.130 42.059 0.113 0.000 1.193 123 L HN 0.012 nan 8.230 nan 0.000 0.502 124 D N -1.099 119.321 120.400 0.032 0.000 2.332 124 D HA -0.243 4.397 4.640 0.000 0.000 0.166 124 D C 0.924 177.228 176.300 0.007 0.000 1.574 124 D CA 1.444 55.450 54.000 0.010 0.000 1.598 124 D CB -1.304 39.507 40.800 0.019 0.000 1.354 124 D HN 0.184 nan 8.370 nan 0.000 0.481 125 I N 1.826 122.409 120.570 0.022 0.000 3.173 125 I HA 0.118 4.288 4.170 0.000 0.000 0.323 125 I C 1.382 177.499 176.117 -0.000 0.000 1.194 125 I CA 0.820 62.132 61.300 0.020 0.000 1.464 125 I CB -0.381 37.640 38.000 0.036 0.000 1.295 125 I HN 0.389 nan 8.210 nan 0.000 0.556 126 S N 3.727 119.428 115.700 0.002 0.000 2.516 126 S HA 0.392 4.862 4.470 0.000 0.000 0.282 126 S C 0.220 174.812 174.600 -0.013 0.000 1.286 126 S CA 0.003 58.198 58.200 -0.008 0.000 1.066 126 S CB 0.171 63.370 63.200 -0.002 0.000 0.884 126 S HN 1.646 nan 8.310 nan 0.000 0.491 127 E N 1.609 121.792 120.200 -0.027 0.000 2.485 127 E HA -0.054 4.296 4.350 0.000 0.000 0.266 127 E C 0.015 176.604 176.600 -0.018 0.000 1.137 127 E CA 0.409 56.789 56.400 -0.034 0.000 1.010 127 E CB -0.242 29.431 29.700 -0.045 0.000 0.986 127 E HN 0.733 nan 8.360 nan 0.000 0.460 128 D N -0.921 119.470 120.400 -0.016 0.000 3.028 128 D HA -0.281 4.359 4.640 0.000 0.000 0.211 128 D C -0.288 176.020 176.300 0.013 0.000 1.136 128 D CA 1.421 55.420 54.000 -0.001 0.000 0.987 128 D CB -0.893 39.904 40.800 -0.004 0.000 1.128 128 D HN 0.754 nan 8.370 nan 0.000 0.406 129 A N 0.228 123.058 122.820 0.016 0.000 2.483 129 A HA 0.442 4.762 4.320 0.000 0.000 0.238 129 A C -2.146 175.469 177.584 0.052 0.000 1.070 129 A CA -0.518 51.537 52.037 0.031 0.000 0.770 129 A CB 0.402 19.421 19.000 0.032 0.000 1.008 129 A HN 0.098 nan 8.150 nan 0.000 0.497 130 P HA 0.398 nan 4.420 nan 0.000 0.286 130 P C -0.572 176.791 177.300 0.105 0.000 1.269 130 P CA -0.072 63.077 63.100 0.081 0.000 0.787 130 P CB 1.200 32.938 31.700 0.064 0.000 0.920 131 V N 1.538 121.544 119.914 0.153 0.000 3.074 131 V HA 0.541 4.661 4.120 0.000 0.000 0.314 131 V C -0.401 175.802 176.094 0.182 0.000 1.117 131 V CA -1.510 60.900 62.300 0.182 0.000 1.014 131 V CB 1.827 33.810 31.823 0.267 0.000 1.057 131 V HN 0.317 nan 8.190 nan 0.000 0.438 132 L N 2.590 123.904 121.223 0.151 0.000 2.360 132 L HA 0.555 4.895 4.340 0.000 0.000 0.276 132 L C -0.295 176.643 176.870 0.113 0.000 1.121 132 L CA 0.409 55.324 54.840 0.125 0.000 0.845 132 L CB 0.198 42.312 42.059 0.093 0.000 1.143 132 L HN 1.022 nan 8.230 nan 0.000 0.452 133 H N 4.617 123.648 119.070 -0.065 0.000 2.459 133 H HA 0.597 5.153 4.556 -0.000 0.000 0.332 133 H C -1.485 173.687 175.328 -0.260 0.000 1.094 133 H CA -0.552 55.302 56.048 -0.323 0.000 1.224 133 H CB 1.461 30.974 29.762 -0.415 0.000 1.449 133 H HN 0.715 nan 8.280 nan 0.000 0.484 134 L N 4.241 124.930 121.223 -0.890 0.000 2.341 134 L HA 0.450 4.790 4.340 0.000 0.000 0.278 134 L C -0.907 175.368 176.870 -0.992 0.000 1.005 134 L CA -0.417 53.954 54.840 -0.782 0.000 0.818 134 L CB 1.538 43.298 42.059 -0.500 0.000 1.259 134 L HN 0.745 nan 8.230 nan 0.000 0.418 135 E N 4.188 123.962 120.200 -0.711 0.000 2.166 135 E HA 0.364 4.714 4.350 0.000 0.000 0.275 135 E C -1.348 175.026 176.600 -0.377 0.000 0.941 135 E CA -0.546 55.552 56.400 -0.504 0.000 0.784 135 E CB 1.932 31.552 29.700 -0.134 0.000 1.115 135 E HN 0.479 nan 8.360 nan 0.000 0.399 136 Q N 3.354 122.927 119.800 -0.377 0.000 2.323 136 Q HA 0.396 4.736 4.340 0.000 0.000 0.271 136 Q C -1.877 174.070 176.000 -0.087 0.000 1.048 136 Q CA -0.933 54.738 55.803 -0.219 0.000 0.792 136 Q CB 1.427 30.018 28.738 -0.245 0.000 1.280 136 Q HN 0.351 nan 8.270 nan 0.000 0.441 137 L N 4.514 125.762 121.223 0.041 0.000 2.313 137 L HA 0.589 4.929 4.340 0.000 0.000 0.283 137 L C -1.517 175.351 176.870 -0.003 0.000 1.013 137 L CA -0.513 54.350 54.840 0.038 0.000 0.816 137 L CB 1.903 43.981 42.059 0.032 0.000 1.236 137 L HN 0.501 nan 8.230 nan 0.000 0.419 138 V N 5.656 125.488 119.914 -0.136 0.000 2.495 138 V HA 0.535 4.655 4.120 0.000 0.000 0.298 138 V C -0.612 175.366 176.094 -0.192 0.000 1.031 138 V CA -0.459 61.809 62.300 -0.052 0.000 0.871 138 V CB 1.509 33.286 31.823 -0.077 0.000 0.988 138 V HN 0.547 nan 8.190 nan 0.000 0.432 139 F N 2.760 122.675 119.950 -0.059 0.000 2.551 139 F HA 0.554 5.081 4.527 -0.000 0.000 0.316 139 F C 0.468 176.284 175.800 0.027 0.000 1.089 139 F CA -0.591 57.394 58.000 -0.025 0.000 0.915 139 F CB 1.885 40.955 39.000 0.118 0.000 1.186 139 F HN 0.346 nan 8.300 nan 0.000 0.456 140 F N 0.435 120.565 119.950 0.300 0.000 2.187 140 F HA 0.011 4.538 4.527 -0.000 0.000 0.295 140 F C 1.384 177.346 175.800 0.270 0.000 1.091 140 F CA 0.506 58.640 58.000 0.222 0.000 1.308 140 F CB -0.382 38.705 39.000 0.146 0.000 1.030 140 F HN 0.386 nan 8.300 nan 0.000 0.487 141 S N -1.550 114.458 115.700 0.514 0.000 2.661 141 S HA 0.408 4.878 4.470 0.000 0.000 0.285 141 S C 0.732 175.487 174.600 0.259 0.000 1.138 141 S CA -0.903 57.535 58.200 0.397 0.000 0.855 141 S CB 2.135 65.488 63.200 0.256 0.000 1.136 141 S HN 0.093 nan 8.310 nan 0.000 0.484 142 R N 0.178 120.664 120.500 -0.024 0.000 2.139 142 R HA -0.089 4.251 4.340 0.000 0.000 0.243 142 R C 0.652 176.884 176.300 -0.113 0.000 1.145 142 R CA 1.949 57.788 56.100 -0.435 0.000 0.976 142 R CB -0.208 29.833 30.300 -0.432 0.000 0.866 142 R HN 0.801 nan 8.270 nan 0.000 0.449 143 E N -0.673 119.562 120.200 0.058 0.000 2.476 143 E HA 0.070 4.420 4.350 0.000 0.000 0.196 143 E C -0.929 175.773 176.600 0.170 0.000 1.029 143 E CA -0.077 56.385 56.400 0.103 0.000 0.896 143 E CB 0.811 30.544 29.700 0.055 0.000 1.012 143 E HN -0.006 nan 8.360 nan 0.000 0.475 144 L N 1.360 122.742 121.223 0.265 0.000 2.462 144 L HA 0.426 4.766 4.340 0.000 0.000 0.255 144 L C -2.867 174.105 176.870 0.169 0.000 1.076 144 L CA -2.541 52.430 54.840 0.218 0.000 0.920 144 L CB 0.958 43.175 42.059 0.262 0.000 1.214 144 L HN -0.212 nan 8.230 nan 0.000 0.472 145 P HA 0.107 nan 4.420 nan 0.000 0.269 145 P C 0.216 177.329 177.300 -0.311 0.000 1.215 145 P CA 0.117 62.915 63.100 -0.503 0.000 0.780 145 P CB 1.550 32.862 31.700 -0.647 0.000 0.898 146 V N 0.377 120.042 119.914 -0.415 0.000 3.473 146 V HA 0.246 4.366 4.120 0.000 0.000 0.253 146 V C 0.023 175.983 176.094 -0.223 0.000 1.340 146 V CA 0.839 62.921 62.300 -0.363 0.000 1.103 146 V CB 0.113 31.458 31.823 -0.796 0.000 0.881 146 V HN 0.512 nan 8.190 nan 0.000 0.451 147 E N -0.055 120.028 120.200 -0.195 0.000 2.352 147 E HA 0.273 4.623 4.350 0.000 0.000 0.280 147 E C -2.268 174.331 176.600 -0.003 0.000 0.930 147 E CA -0.560 55.799 56.400 -0.068 0.000 0.765 147 E CB 2.302 32.004 29.700 0.003 0.000 1.219 147 E HN 0.089 nan 8.360 nan 0.000 0.434 148 F N 2.476 122.350 119.950 -0.126 0.000 2.553 148 F HA 0.656 5.183 4.527 0.000 0.000 0.335 148 F C -0.480 175.282 175.800 -0.064 0.000 1.148 148 F CA -0.408 57.520 58.000 -0.119 0.000 0.963 148 F CB 1.540 40.460 39.000 -0.133 0.000 1.217 148 F HN 0.423 nan 8.300 nan 0.000 0.441 149 G N 4.760 113.223 108.800 -0.561 0.000 2.416 149 G HA2 0.357 4.317 3.960 0.000 0.000 0.329 149 G HA3 0.357 4.317 3.960 0.000 0.000 0.329 149 G C -1.376 173.139 174.900 -0.641 0.000 1.173 149 G CA -0.871 43.952 45.100 -0.462 0.000 0.929 149 G HN 0.617 nan 8.290 nan 0.000 0.475 150 N N 0.489 118.938 118.700 -0.419 0.000 2.372 150 N HA 0.472 5.212 4.740 0.000 0.000 0.285 150 N C -1.138 174.151 175.510 -0.368 0.000 1.008 150 N CA -0.294 52.522 53.050 -0.389 0.000 0.880 150 N CB 2.689 41.156 38.487 -0.034 0.000 1.239 150 N HN 0.163 nan 8.380 nan 0.000 0.484 151 V N 2.225 121.771 119.914 -0.614 0.000 2.604 151 V HA 0.460 4.580 4.120 0.000 0.000 0.305 151 V C -1.135 174.616 176.094 -0.573 0.000 1.043 151 V CA -0.727 61.330 62.300 -0.404 0.000 0.888 151 V CB 1.675 33.344 31.823 -0.257 0.000 0.995 151 V HN 0.585 nan 8.190 nan 0.000 0.429 152 W N 5.234 126.576 121.300 0.069 0.000 2.362 152 W HA 0.745 5.405 4.660 0.000 0.000 0.316 152 W C -0.848 175.714 176.519 0.071 0.000 1.024 152 W CA -0.448 56.963 57.345 0.110 0.000 1.270 152 W CB 1.237 30.764 29.460 0.111 0.000 1.273 152 W HN 0.271 nan 8.180 nan 0.000 0.424 153 L N 3.349 124.701 121.223 0.214 0.000 2.333 153 L HA 0.359 4.699 4.340 0.000 0.000 0.280 153 L C 1.128 178.088 176.870 0.149 0.000 1.004 153 L CA -0.476 54.444 54.840 0.134 0.000 0.820 153 L CB 1.802 43.913 42.059 0.086 0.000 1.247 153 L HN 0.512 nan 8.230 nan 0.000 0.416 154 K N 1.716 122.193 120.400 0.127 0.000 2.358 154 K HA 0.252 4.572 4.320 0.000 0.000 0.197 154 K C 0.823 177.471 176.600 0.079 0.000 1.025 154 K CA 0.577 56.932 56.287 0.113 0.000 1.104 154 K CB 0.477 33.041 32.500 0.106 0.000 0.855 154 K HN 0.814 nan 8.250 nan 0.000 0.531 155 G N 0.552 109.392 108.800 0.067 0.000 2.601 155 G HA2 0.113 4.073 3.960 0.000 0.000 0.214 155 G HA3 0.113 4.073 3.960 0.000 0.000 0.214 155 G C -0.746 174.175 174.900 0.035 0.000 2.067 155 G CA -0.178 44.949 45.100 0.046 0.000 0.774 155 G HN 0.274 nan 8.290 nan 0.000 0.729 156 N N -1.240 117.475 118.700 0.024 0.000 2.446 156 N HA 0.299 5.039 4.740 0.000 0.000 0.272 156 N C -1.225 174.278 175.510 -0.011 0.000 1.127 156 N CA -0.634 52.419 53.050 0.005 0.000 0.896 156 N CB 1.828 40.313 38.487 -0.003 0.000 1.658 156 N HN 0.214 nan 8.380 nan 0.000 0.483 157 K N 0.930 121.304 120.400 -0.043 0.000 2.620 157 K HA 0.017 4.337 4.320 0.000 0.000 0.278 157 K C -0.058 176.508 176.600 -0.057 0.000 0.967 157 K CA 2.108 58.343 56.287 -0.088 0.000 1.017 157 K CB 0.019 32.395 32.500 -0.205 0.000 0.853 157 K HN 0.668 nan 8.250 nan 0.000 0.504 158 Y N -2.924 117.353 120.300 -0.038 0.000 3.244 158 Y HA 0.144 4.694 4.550 0.000 0.000 0.326 158 Y C 0.843 176.746 175.900 0.005 0.000 0.974 158 Y CA -0.070 58.019 58.100 -0.019 0.000 1.239 158 Y CB -1.239 37.217 38.460 -0.007 0.000 1.370 158 Y HN 0.713 nan 8.280 nan 0.000 0.560 159 Y N 0.677 121.004 120.300 0.044 0.000 2.546 159 Y HA 0.613 5.163 4.550 0.000 0.000 0.287 159 Y C 0.731 176.660 175.900 0.048 0.000 1.158 159 Y CA 0.326 58.469 58.100 0.073 0.000 1.307 159 Y CB 0.006 38.576 38.460 0.184 0.000 1.036 159 Y HN 0.458 nan 8.280 nan 0.000 0.532 160 L N 0.784 122.004 121.223 -0.005 0.000 2.307 160 L HA 0.718 5.058 4.340 0.000 0.000 0.282 160 L C 0.664 177.520 176.870 -0.024 0.000 1.051 160 L CA -0.212 54.613 54.840 -0.025 0.000 0.804 160 L CB 1.452 43.461 42.059 -0.084 0.000 1.197 160 L HN 0.551 nan 8.230 nan 0.000 0.431 161 G N 0.000 108.790 108.800 -0.017 0.000 5.446 161 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 161 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 161 G CA 0.000 45.090 45.100 -0.018 0.000 0.502 161 G HN 0.000 nan 8.290 nan 0.000 0.925