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 3huo_1_B DATA FIRST_RESID 28 DATA SEQUENCE AVQQKLAALE KSSGGRLGVA LIDTADNTQV XLYRGDERFP MCGTSKVMAA DATA SEQUENCE AAVLKQSETQ KQLLNQPVEI KPADLVNYNP IAEKHVNGTM TLAELSAAAL DATA SEQUENCE QYSDNTAMNK LIAQLGGPGG VTAFARAIGD ETFRLDRTEP TLNTAIPGDP DATA SEQUENCE RDTTTPRAMA QTLRQLTLGH ALGETQRAQL VTWLKGNTTG AASIRAGLPT DATA SEQUENCE SWTAGDKTGS GXDYGTTNDI AVIWPXQGRA PLVLVTYFTQ PQQNAESRRD DATA SEQUENCE VLASAARIIA EGL 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 28 A HA 0.000 nan 4.320 nan 0.000 0.244 28 A C 0.000 177.589 177.584 0.009 0.000 1.274 28 A CA 0.000 52.044 52.037 0.012 0.000 0.836 28 A CB 0.000 19.005 19.000 0.008 0.000 0.831 29 V N 1.728 121.648 119.914 0.010 0.000 2.392 29 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 29 V C 2.678 178.775 176.094 0.005 0.000 1.059 29 V CA 2.457 64.758 62.300 0.001 0.000 1.051 29 V CB -0.554 31.273 31.823 0.006 0.000 0.658 29 V HN 0.564 nan 8.190 nan 0.000 0.455 30 Q N -0.321 119.503 119.800 0.041 0.000 2.050 30 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 30 Q C 2.309 178.349 176.000 0.065 0.000 0.980 30 Q CA 1.826 57.683 55.803 0.090 0.000 0.840 30 Q CB -0.446 28.355 28.738 0.107 0.000 0.898 30 Q HN 0.705 nan 8.270 nan 0.000 0.424 31 Q N 0.409 120.233 119.800 0.040 0.000 2.061 31 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 31 Q C 2.105 178.101 176.000 -0.008 0.000 0.984 31 Q CA 1.428 57.248 55.803 0.028 0.000 0.846 31 Q CB -0.124 28.625 28.738 0.019 0.000 0.902 31 Q HN 0.330 nan 8.270 nan 0.000 0.421 32 K N 0.422 120.803 120.400 -0.031 0.000 2.057 32 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 32 K C 2.147 178.673 176.600 -0.122 0.000 1.049 32 K CA 1.033 57.283 56.287 -0.061 0.000 0.931 32 K CB -0.164 32.302 32.500 -0.056 0.000 0.714 32 K HN 0.185 nan 8.250 nan 0.000 0.440 33 L N 0.561 121.671 121.223 -0.188 0.000 2.056 33 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 33 L C 2.646 179.209 176.870 -0.512 0.000 1.078 33 L CA 1.029 55.629 54.840 -0.400 0.000 0.749 33 L CB -0.593 41.129 42.059 -0.562 0.000 0.901 33 L HN 0.204 nan 8.230 nan 0.000 0.433 34 A N 0.087 122.724 122.820 -0.305 0.000 1.902 34 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 34 A C 2.528 180.108 177.584 -0.006 0.000 1.181 34 A CA 1.750 53.776 52.037 -0.019 0.000 0.623 34 A CB -0.681 18.441 19.000 0.204 0.000 0.818 34 A HN 0.401 nan 8.150 nan 0.000 0.443 35 A N -0.417 122.385 122.820 -0.031 0.000 1.902 35 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 35 A C 2.144 179.708 177.584 -0.033 0.000 1.181 35 A CA 1.714 53.742 52.037 -0.016 0.000 0.623 35 A CB -0.636 18.351 19.000 -0.021 0.000 0.818 35 A HN 0.795 nan 8.150 nan 0.000 0.443 36 L N 0.194 121.369 121.223 -0.081 0.000 2.017 36 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 36 L C 2.266 179.103 176.870 -0.055 0.000 1.073 36 L CA 2.814 57.599 54.840 -0.092 0.000 0.745 36 L CB -0.684 41.288 42.059 -0.144 0.000 0.894 36 L HN 0.605 nan 8.230 nan 0.000 0.432 37 E N -0.398 119.778 120.200 -0.040 0.000 2.058 37 E HA -0.312 4.038 4.350 -0.000 0.000 0.194 37 E C 2.288 178.964 176.600 0.127 0.000 0.997 37 E CA 1.561 58.017 56.400 0.093 0.000 0.801 37 E CB -0.182 29.618 29.700 0.167 0.000 0.746 37 E HN 0.531 nan 8.360 nan 0.000 0.450 38 K N 0.148 120.602 120.400 0.089 0.000 2.063 38 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 38 K C 2.356 178.997 176.600 0.069 0.000 1.048 38 K CA 1.424 57.761 56.287 0.084 0.000 0.928 38 K CB -0.245 32.294 32.500 0.064 0.000 0.713 38 K HN 0.027 nan 8.250 nan 0.000 0.442 39 S N 0.336 116.061 115.700 0.042 0.000 2.382 39 S HA -0.133 4.336 4.470 -0.000 0.000 0.228 39 S C 1.932 176.562 174.600 0.049 0.000 1.027 39 S CA 1.931 60.149 58.200 0.029 0.000 0.991 39 S CB -0.313 62.886 63.200 -0.001 0.000 0.823 39 S HN 0.535 nan 8.310 nan 0.000 0.469 40 S N -0.044 115.697 115.700 0.069 0.000 2.423 40 S HA 0.182 4.652 4.470 -0.000 0.000 0.231 40 S C 1.805 176.548 174.600 0.238 0.000 1.014 40 S CA 1.380 59.657 58.200 0.129 0.000 0.965 40 S CB -0.943 62.319 63.200 0.103 0.000 0.785 40 S HN 1.406 nan 8.310 nan 0.000 0.495 41 G N 0.150 109.065 108.800 0.192 0.000 2.184 41 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.264 41 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.264 41 G C 0.458 175.453 174.900 0.157 0.000 0.975 41 G CA 0.302 45.494 45.100 0.154 0.000 0.642 41 G HN 1.165 nan 8.290 nan 0.000 0.536 42 G N -1.068 107.887 108.800 0.258 0.000 3.119 42 G HA2 0.691 4.651 3.960 -0.000 0.000 0.206 42 G HA3 0.691 4.651 3.960 -0.000 0.000 0.206 42 G C -0.367 174.598 174.900 0.108 0.000 1.313 42 G CA -0.244 44.873 45.100 0.028 0.000 1.010 42 G HN 0.571 nan 8.290 nan 0.000 0.578 43 R N -0.508 119.961 120.500 -0.050 0.000 2.439 43 R HA 0.559 4.899 4.340 -0.000 0.000 0.310 43 R C -1.685 174.893 176.300 0.464 0.000 0.955 43 R CA -0.602 55.613 56.100 0.193 0.000 0.853 43 R CB 1.296 31.634 30.300 0.064 0.000 1.171 43 R HN 0.347 nan 8.270 nan 0.000 0.449 44 L N 3.325 124.907 121.223 0.599 0.000 2.329 44 L HA 0.747 5.087 4.340 -0.000 0.000 0.279 44 L C -0.712 176.460 176.870 0.503 0.000 1.014 44 L CA -0.077 55.104 54.840 0.568 0.000 0.814 44 L CB 2.081 44.374 42.059 0.390 0.000 1.257 44 L HN 0.721 nan 8.230 nan 0.000 0.424 45 G N 4.250 113.073 108.800 0.038 0.000 2.609 45 G HA2 0.641 4.600 3.960 -0.000 0.000 0.308 45 G HA3 0.641 4.600 3.960 -0.000 0.000 0.308 45 G C -1.884 172.940 174.900 -0.127 0.000 1.369 45 G CA -0.421 44.593 45.100 -0.143 0.000 0.958 45 G HN 0.544 nan 8.290 nan 0.000 0.499 46 V N 0.658 120.586 119.914 0.024 0.000 2.709 46 V HA 0.870 4.990 4.120 -0.000 0.000 0.308 46 V C -0.129 175.952 176.094 -0.020 0.000 1.062 46 V CA -0.775 61.507 62.300 -0.031 0.000 0.901 46 V CB 1.810 33.644 31.823 0.017 0.000 1.003 46 V HN 1.285 nan 8.190 nan 0.000 0.425 47 A N 4.341 127.114 122.820 -0.079 0.000 2.402 47 A HA 0.844 5.164 4.320 -0.000 0.000 0.291 47 A C -1.526 176.020 177.584 -0.063 0.000 1.051 47 A CA -0.393 51.612 52.037 -0.053 0.000 0.716 47 A CB 1.417 20.380 19.000 -0.062 0.000 1.223 47 A HN 0.967 nan 8.150 nan 0.000 0.425 48 L N 3.202 124.401 121.223 -0.039 0.000 2.329 48 L HA 0.841 5.181 4.340 -0.000 0.000 0.279 48 L C -1.165 175.679 176.870 -0.043 0.000 1.014 48 L CA -0.398 54.416 54.840 -0.044 0.000 0.814 48 L CB 1.240 43.283 42.059 -0.027 0.000 1.257 48 L HN 0.584 nan 8.230 nan 0.000 0.424 49 I N 4.141 124.675 120.570 -0.060 0.000 2.418 49 I HA 0.309 4.478 4.170 -0.000 0.000 0.287 49 I C -1.107 174.963 176.117 -0.079 0.000 1.008 49 I CA -0.574 60.689 61.300 -0.061 0.000 1.104 49 I CB 1.744 39.705 38.000 -0.065 0.000 1.264 49 I HN 0.548 nan 8.210 nan 0.000 0.438 50 D N 4.703 125.062 120.400 -0.068 0.000 2.396 50 D HA 0.086 4.726 4.640 -0.000 0.000 0.225 50 D C 1.273 177.523 176.300 -0.084 0.000 1.121 50 D CA -0.272 53.678 54.000 -0.083 0.000 0.853 50 D CB 1.420 42.183 40.800 -0.061 0.000 1.043 50 D HN 0.667 nan 8.370 nan 0.000 0.500 51 T N 0.964 115.452 114.554 -0.110 0.000 3.113 51 T HA 0.002 4.352 4.350 -0.000 0.000 0.263 51 T C 1.693 176.350 174.700 -0.072 0.000 1.143 51 T CA 0.731 62.776 62.100 -0.092 0.000 1.090 51 T CB 0.014 68.816 68.868 -0.111 0.000 0.922 51 T HN 0.273 nan 8.240 nan 0.000 0.521 52 A N 2.597 125.371 122.820 -0.077 0.000 1.969 52 A HA 0.014 4.333 4.320 -0.000 0.000 0.218 52 A C 1.853 179.412 177.584 -0.041 0.000 1.169 52 A CA 1.553 53.555 52.037 -0.059 0.000 0.635 52 A CB -0.268 18.693 19.000 -0.065 0.000 0.810 52 A HN 0.771 nan 8.150 nan 0.000 0.445 53 D N -4.924 115.452 120.400 -0.039 0.000 2.523 53 D HA 0.066 4.706 4.640 -0.000 0.000 0.269 53 D C 0.094 176.379 176.300 -0.025 0.000 1.374 53 D CA 0.126 54.110 54.000 -0.027 0.000 0.820 53 D CB -0.802 39.984 40.800 -0.023 0.000 1.211 53 D HN 0.113 nan 8.370 nan 0.000 0.502 54 N N 0.321 119.001 118.700 -0.032 0.000 2.828 54 N HA -0.152 4.588 4.740 -0.000 0.000 0.248 54 N C -0.195 175.301 175.510 -0.024 0.000 1.044 54 N CA 1.521 54.553 53.050 -0.029 0.000 0.851 54 N CB -2.118 36.356 38.487 -0.021 0.000 1.136 54 N HN 0.709 nan 8.380 nan 0.000 0.572 55 T N -1.968 112.572 114.554 -0.024 0.000 2.813 55 T HA 0.479 4.828 4.350 -0.000 0.000 0.297 55 T C 0.349 175.038 174.700 -0.018 0.000 1.036 55 T CA -0.157 61.933 62.100 -0.017 0.000 1.044 55 T CB 1.831 70.691 68.868 -0.013 0.000 0.993 55 T HN 0.188 nan 8.240 nan 0.000 0.535 56 Q N -0.093 119.701 119.800 -0.010 0.000 2.456 56 Q HA 0.749 5.089 4.340 -0.000 0.000 0.283 56 Q C -1.229 174.773 176.000 0.003 0.000 1.084 56 Q CA -1.082 54.716 55.803 -0.008 0.000 0.801 56 Q CB 2.771 31.506 28.738 -0.006 0.000 1.434 56 Q HN 0.573 nan 8.270 nan 0.000 0.419 60 Y N 2.668 122.983 120.300 0.025 0.000 2.315 60 Y HA 0.489 5.039 4.550 -0.000 0.000 0.324 60 Y C 0.250 176.207 175.900 0.094 0.000 1.062 60 Y CA -0.659 57.472 58.100 0.050 0.000 1.159 60 Y CB 1.311 39.796 38.460 0.041 0.000 1.145 60 Y HN 0.594 nan 8.280 nan 0.000 0.442 61 R N 2.872 123.238 120.500 -0.223 0.000 3.516 61 R HA -0.226 4.113 4.340 -0.000 0.000 0.271 61 R C 1.172 177.565 176.300 0.155 0.000 1.098 61 R CA 0.777 56.873 56.100 -0.008 0.000 0.732 61 R CB -1.584 28.815 30.300 0.164 0.000 1.152 61 R HN 0.995 nan 8.270 nan 0.000 0.455 62 G N 0.270 109.120 108.800 0.083 0.000 2.470 62 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.220 62 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.220 62 G C 0.827 175.793 174.900 0.111 0.000 1.121 62 G CA 0.922 46.077 45.100 0.093 0.000 0.766 62 G HN 0.379 nan 8.290 nan 0.000 0.553 63 D N 0.085 120.540 120.400 0.092 0.000 2.395 63 D HA 0.108 4.748 4.640 -0.000 0.000 0.213 63 D C 0.408 176.758 176.300 0.082 0.000 1.110 63 D CA 0.007 54.054 54.000 0.078 0.000 0.835 63 D CB 0.639 41.461 40.800 0.037 0.000 0.965 63 D HN 0.419 nan 8.370 nan 0.000 0.505 64 E N 1.064 121.340 120.200 0.128 0.000 2.313 64 E HA 0.301 4.651 4.350 -0.000 0.000 0.272 64 E C 0.229 176.886 176.600 0.094 0.000 1.038 64 E CA -0.445 55.978 56.400 0.037 0.000 0.863 64 E CB 1.796 31.459 29.700 -0.062 0.000 1.060 64 E HN -0.131 nan 8.360 nan 0.000 0.402 65 R N 1.631 122.095 120.500 -0.060 0.000 2.441 65 R HA 0.358 4.698 4.340 -0.000 0.000 0.284 65 R C -0.784 175.396 176.300 -0.200 0.000 1.070 65 R CA 0.065 56.155 56.100 -0.017 0.000 1.047 65 R CB 0.486 30.746 30.300 -0.067 0.000 1.016 65 R HN 0.331 nan 8.270 nan 0.000 0.477 66 F N 2.220 122.141 119.950 -0.049 0.000 2.588 66 F HA 0.358 4.885 4.527 0.000 0.000 0.310 66 F C -1.999 173.642 175.800 -0.265 0.000 1.082 66 F CA -2.793 55.120 58.000 -0.145 0.000 0.929 66 F CB 1.948 40.863 39.000 -0.142 0.000 1.254 66 F HN 0.336 nan 8.300 nan 0.000 0.455 67 P HA 0.209 nan 4.420 nan 0.000 0.271 67 P C 0.296 177.440 177.300 -0.259 0.000 1.226 67 P CA 0.059 63.071 63.100 -0.147 0.000 0.765 67 P CB 0.640 32.277 31.700 -0.105 0.000 0.835 68 M N 1.231 120.687 119.600 -0.241 0.000 2.254 68 M HA -0.090 4.389 4.480 -0.000 0.000 0.265 68 M C 1.031 177.268 176.300 -0.105 0.000 1.066 68 M CA 0.908 56.064 55.300 -0.241 0.000 1.123 68 M CB -0.626 31.934 32.600 -0.068 0.000 1.388 68 M HN 0.410 nan 8.290 nan 0.000 0.425 69 C N -0.395 118.868 119.300 -0.062 0.000 0.168 69 C HA -0.269 4.191 4.460 -0.000 0.000 0.017 69 C C 2.245 177.258 174.990 0.037 0.000 0.171 69 C CA 0.262 59.275 59.018 -0.008 0.000 0.499 69 C CB -1.781 25.955 27.740 -0.006 0.000 3.212 69 C HN 0.717 nan 8.230 nan 0.000 1.118 70 G N 0.267 109.098 108.800 0.053 0.000 2.501 70 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.220 70 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.220 70 G C 1.280 176.245 174.900 0.109 0.000 1.114 70 G CA 2.347 47.494 45.100 0.079 0.000 0.757 70 G HN 1.430 nan 8.290 nan 0.000 0.559 71 T N -0.489 114.144 114.554 0.133 0.000 3.007 71 T HA -0.127 4.223 4.350 -0.000 0.000 0.270 71 T C 2.469 177.299 174.700 0.216 0.000 1.107 71 T CA 1.668 63.881 62.100 0.188 0.000 1.118 71 T CB -0.426 68.614 68.868 0.288 0.000 0.889 71 T HN 0.409 nan 8.240 nan 0.000 0.506 72 S N 1.354 117.180 115.700 0.210 0.000 2.474 72 S HA 0.000 4.470 4.470 -0.000 0.000 0.235 72 S C 1.858 176.596 174.600 0.230 0.000 0.997 72 S CA 0.405 58.784 58.200 0.298 0.000 0.949 72 S CB -0.460 62.889 63.200 0.248 0.000 0.766 72 S HN 0.605 nan 8.310 nan 0.000 0.517 73 K N 0.910 121.402 120.400 0.153 0.000 2.209 73 K HA 0.015 4.335 4.320 -0.000 0.000 0.204 73 K C 1.885 178.541 176.600 0.094 0.000 1.048 73 K CA 1.172 57.522 56.287 0.105 0.000 0.940 73 K CB -0.448 32.098 32.500 0.077 0.000 0.729 73 K HN 0.277 nan 8.250 nan 0.000 0.451 74 V N 1.214 121.199 119.914 0.120 0.000 2.343 74 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 74 V C 2.267 178.418 176.094 0.095 0.000 1.051 74 V CA 1.500 63.867 62.300 0.113 0.000 1.036 74 V CB -0.334 31.564 31.823 0.126 0.000 0.654 74 V HN 0.357 nan 8.190 nan 0.000 0.451 75 M N -0.247 119.409 119.600 0.093 0.000 2.132 75 M HA -0.093 4.387 4.480 -0.000 0.000 0.263 75 M C 2.398 178.704 176.300 0.009 0.000 1.065 75 M CA 2.136 57.455 55.300 0.032 0.000 1.122 75 M CB -1.439 31.027 32.600 -0.222 0.000 1.365 75 M HN 0.414 nan 8.290 nan 0.000 0.411 76 A N 0.179 123.025 122.820 0.043 0.000 1.873 76 A HA 0.013 4.333 4.320 -0.000 0.000 0.215 76 A C 2.432 179.975 177.584 -0.069 0.000 1.186 76 A CA 2.115 54.152 52.037 -0.001 0.000 0.616 76 A CB -0.955 18.072 19.000 0.044 0.000 0.823 76 A HN 0.461 nan 8.150 nan 0.000 0.442 77 A N -0.118 122.684 122.820 -0.030 0.000 1.902 77 A HA 0.150 4.470 4.320 -0.000 0.000 0.217 77 A C 2.507 180.076 177.584 -0.026 0.000 1.181 77 A CA 2.149 54.175 52.037 -0.017 0.000 0.623 77 A CB -1.045 17.964 19.000 0.015 0.000 0.818 77 A HN 1.084 nan 8.150 nan 0.000 0.443 78 A N -0.166 122.617 122.820 -0.061 0.000 1.933 78 A HA 0.144 4.464 4.320 -0.000 0.000 0.218 78 A C 2.484 179.683 177.584 -0.642 0.000 1.175 78 A CA 2.095 54.043 52.037 -0.149 0.000 0.628 78 A CB -0.959 18.071 19.000 0.050 0.000 0.814 78 A HN 1.063 nan 8.150 nan 0.000 0.444 79 A N -0.644 121.587 122.820 -0.982 0.000 1.902 79 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 79 A C 2.204 179.465 177.584 -0.538 0.000 1.181 79 A CA 1.760 53.003 52.037 -1.322 0.000 0.623 79 A CB -0.828 17.724 19.000 -0.748 0.000 0.818 79 A HN 0.390 nan 8.150 nan 0.000 0.443 80 V N -0.017 119.727 119.914 -0.283 0.000 2.427 80 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 80 V C 2.523 178.571 176.094 -0.077 0.000 1.051 80 V CA 1.691 63.917 62.300 -0.124 0.000 1.048 80 V CB -0.696 31.093 31.823 -0.057 0.000 0.666 80 V HN 0.556 nan 8.190 nan 0.000 0.456 81 L N -0.008 121.175 121.223 -0.067 0.000 2.046 81 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 81 L C 2.633 179.476 176.870 -0.044 0.000 1.077 81 L CA 1.765 56.597 54.840 -0.013 0.000 0.747 81 L CB -0.542 41.531 42.059 0.023 0.000 0.896 81 L HN 0.295 nan 8.230 nan 0.000 0.432 82 K N 0.367 120.699 120.400 -0.114 0.000 2.057 82 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 82 K C 2.050 178.644 176.600 -0.009 0.000 1.049 82 K CA 1.597 57.869 56.287 -0.025 0.000 0.931 82 K CB -0.221 32.299 32.500 0.033 0.000 0.714 82 K HN 0.292 nan 8.250 nan 0.000 0.440 83 Q N -0.121 119.651 119.800 -0.047 0.000 2.135 83 Q HA -0.125 4.214 4.340 -0.000 0.000 0.204 83 Q C 1.921 177.921 176.000 -0.001 0.000 0.981 83 Q CA 1.783 57.577 55.803 -0.014 0.000 0.856 83 Q CB -0.204 28.518 28.738 -0.025 0.000 0.902 83 Q HN 0.557 nan 8.270 nan 0.000 0.425 84 S N 0.154 115.852 115.700 -0.003 0.000 2.507 84 S HA -0.108 4.362 4.470 -0.000 0.000 0.235 84 S C 1.381 175.986 174.600 0.008 0.000 0.988 84 S CA 0.673 58.877 58.200 0.007 0.000 0.944 84 S CB -0.045 63.163 63.200 0.014 0.000 0.762 84 S HN 0.323 nan 8.310 nan 0.000 0.526 85 E N 1.010 121.217 120.200 0.012 0.000 2.204 85 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 85 E C 1.981 178.591 176.600 0.016 0.000 0.989 85 E CA 1.550 57.960 56.400 0.017 0.000 0.824 85 E CB -0.090 29.627 29.700 0.029 0.000 0.756 85 E HN 0.944 nan 8.360 nan 0.000 0.477 86 T N -2.793 111.771 114.554 0.017 0.000 2.978 86 T HA 0.076 4.426 4.350 -0.000 0.000 0.248 86 T C 1.029 175.737 174.700 0.012 0.000 1.018 86 T CA -0.272 61.837 62.100 0.016 0.000 1.026 86 T CB 0.225 69.105 68.868 0.020 0.000 1.032 86 T HN -0.118 nan 8.240 nan 0.000 0.485 87 Q N 1.432 121.239 119.800 0.011 0.000 2.673 87 Q HA 0.354 4.693 4.340 -0.000 0.000 0.224 87 Q C 0.635 176.641 176.000 0.009 0.000 1.226 87 Q CA -0.375 55.433 55.803 0.009 0.000 1.019 87 Q CB 0.834 29.577 28.738 0.009 0.000 1.312 87 Q HN 0.419 nan 8.270 nan 0.000 0.566 88 K N 0.507 120.912 120.400 0.008 0.000 2.160 88 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 88 K C 1.057 177.661 176.600 0.007 0.000 1.047 88 K CA 1.053 57.344 56.287 0.006 0.000 0.930 88 K CB 0.262 32.765 32.500 0.005 0.000 0.720 88 K HN 0.389 nan 8.250 nan 0.000 0.450 89 Q N 0.279 120.083 119.800 0.008 0.000 2.220 89 Q HA 0.076 4.416 4.340 -0.000 0.000 0.205 89 Q C 1.623 177.630 176.000 0.012 0.000 0.865 89 Q CA 0.037 55.845 55.803 0.009 0.000 0.960 89 Q CB 0.269 29.011 28.738 0.007 0.000 1.097 89 Q HN 0.179 nan 8.270 nan 0.000 0.493 90 L N 0.655 121.885 121.223 0.012 0.000 2.043 90 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 90 L C 1.751 178.633 176.870 0.020 0.000 1.075 90 L CA 1.767 56.615 54.840 0.013 0.000 0.752 90 L CB -0.531 41.535 42.059 0.011 0.000 0.891 90 L HN 0.219 nan 8.230 nan 0.000 0.432 91 L N -0.296 120.947 121.223 0.033 0.000 2.353 91 L HA -0.157 4.183 4.340 -0.000 0.000 0.220 91 L C 1.391 178.286 176.870 0.043 0.000 1.133 91 L CA 0.678 55.552 54.840 0.056 0.000 0.798 91 L CB -0.686 41.428 42.059 0.092 0.000 0.922 91 L HN 0.415 nan 8.230 nan 0.000 0.445 92 N N -0.378 118.338 118.700 0.026 0.000 2.280 92 N HA -0.028 4.712 4.740 -0.000 0.000 0.192 92 N C 0.568 176.081 175.510 0.005 0.000 1.109 92 N CA 0.107 53.167 53.050 0.016 0.000 0.855 92 N CB 0.184 38.680 38.487 0.014 0.000 0.974 92 N HN 0.413 nan 8.380 nan 0.000 0.482 93 Q N 2.397 122.200 119.800 0.005 0.000 2.271 93 Q HA 0.142 4.482 4.340 -0.000 0.000 0.273 93 Q C -2.494 173.501 176.000 -0.010 0.000 1.051 93 Q CA -1.411 54.391 55.803 -0.001 0.000 0.901 93 Q CB 0.782 29.520 28.738 0.000 0.000 1.174 93 Q HN -0.010 nan 8.270 nan 0.000 0.385 94 P HA 0.075 nan 4.420 nan 0.000 0.275 94 P C -1.323 175.966 177.300 -0.019 0.000 1.227 94 P CA -0.207 62.881 63.100 -0.020 0.000 0.781 94 P CB 1.018 32.709 31.700 -0.015 0.000 0.906 95 V N 3.175 123.073 119.914 -0.027 0.000 2.487 95 V HA 0.217 4.337 4.120 -0.000 0.000 0.298 95 V C 0.360 176.442 176.094 -0.020 0.000 1.028 95 V CA -0.720 61.567 62.300 -0.022 0.000 0.860 95 V CB 1.517 33.324 31.823 -0.027 0.000 0.991 95 V HN 0.492 nan 8.190 nan 0.000 0.427 96 E N 4.333 124.527 120.200 -0.011 0.000 2.376 96 E HA 0.245 4.595 4.350 -0.000 0.000 0.266 96 E C -0.889 175.709 176.600 -0.003 0.000 1.009 96 E CA -0.142 56.255 56.400 -0.005 0.000 0.902 96 E CB 0.796 30.495 29.700 -0.001 0.000 0.972 96 E HN 0.355 nan 8.360 nan 0.000 0.439 97 I N 3.814 124.387 120.570 0.004 0.000 2.382 97 I HA 0.253 4.423 4.170 -0.000 0.000 0.286 97 I C -0.019 176.103 176.117 0.009 0.000 1.002 97 I CA -0.547 60.758 61.300 0.009 0.000 1.135 97 I CB 1.090 39.105 38.000 0.024 0.000 1.288 97 I HN 0.331 nan 8.210 nan 0.000 0.448 98 K N 6.938 127.341 120.400 0.004 0.000 2.156 98 K HA 0.444 4.764 4.320 -0.000 0.000 0.250 98 K C -1.777 174.823 176.600 0.000 0.000 0.955 98 K CA -1.496 54.793 56.287 0.003 0.000 0.855 98 K CB 1.541 34.042 32.500 0.002 0.000 1.101 98 K HN 0.122 nan 8.250 nan 0.000 0.434 99 P HA -0.240 nan 4.420 nan 0.000 0.217 99 P C 0.749 178.047 177.300 -0.003 0.000 1.148 99 P CA 1.287 64.384 63.100 -0.005 0.000 0.828 99 P CB 0.145 31.841 31.700 -0.006 0.000 0.783 100 A N -0.519 122.301 122.820 -0.000 0.000 2.121 100 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 100 A C 1.795 179.381 177.584 0.003 0.000 1.154 100 A CA 1.608 53.646 52.037 0.002 0.000 0.679 100 A CB -1.054 17.948 19.000 0.002 0.000 0.795 100 A HN 0.100 nan 8.150 nan 0.000 0.458 101 D N -0.142 120.259 120.400 0.002 0.000 2.277 101 D HA 0.048 4.688 4.640 -0.000 0.000 0.208 101 D C 0.675 176.977 176.300 0.003 0.000 0.962 101 D CA 0.249 54.251 54.000 0.003 0.000 0.865 101 D CB -0.201 40.600 40.800 0.002 0.000 0.939 101 D HN 0.399 nan 8.370 nan 0.000 0.510 102 L N 1.480 122.703 121.223 0.000 0.000 2.490 102 L HA 0.047 4.387 4.340 -0.000 0.000 0.274 102 L C 1.184 178.059 176.870 0.009 0.000 1.201 102 L CA -0.290 54.549 54.840 -0.001 0.000 0.869 102 L CB 0.660 42.714 42.059 -0.009 0.000 1.123 102 L HN -0.121 nan 8.230 nan 0.000 0.484 103 V N 0.325 120.250 119.914 0.017 0.000 6.654 103 V HA 0.327 4.447 4.120 -0.000 0.000 0.271 103 V C 1.046 177.168 176.094 0.046 0.000 1.660 103 V CA 0.031 62.349 62.300 0.031 0.000 0.586 103 V CB 0.580 32.426 31.823 0.038 0.000 1.532 103 V HN 0.839 nan 8.190 nan 0.000 0.371 104 N N -0.815 117.929 118.700 0.073 0.000 2.424 104 N HA 0.046 4.786 4.740 -0.000 0.000 0.178 104 N C -0.128 175.496 175.510 0.189 0.000 1.060 104 N CA 0.643 53.753 53.050 0.101 0.000 0.901 104 N CB 0.373 38.912 38.487 0.087 0.000 0.979 104 N HN 0.861 nan 8.380 nan 0.000 0.451 105 Y N 0.622 120.931 120.300 0.015 0.000 2.294 105 Y HA 0.333 4.883 4.550 -0.001 0.000 0.329 105 Y C -1.660 174.252 175.900 0.020 0.000 1.135 105 Y CA -0.942 57.170 58.100 0.020 0.000 1.213 105 Y CB 0.666 39.142 38.460 0.027 0.000 1.141 105 Y HN -0.037 nan 8.280 nan 0.000 0.446 106 N N 7.104 125.603 118.700 -0.335 0.000 2.672 106 N HA 0.208 4.948 4.740 -0.000 0.000 0.295 106 N C -2.558 172.763 175.510 -0.316 0.000 1.924 106 N CA -1.325 51.568 53.050 -0.262 0.000 0.851 106 N CB 0.998 39.417 38.487 -0.114 0.000 1.281 106 N HN 0.342 nan 8.380 nan 0.000 0.494 107 P HA -0.133 nan 4.420 nan 0.000 0.218 107 P C 0.748 177.890 177.300 -0.264 0.000 1.148 107 P CA 0.994 63.884 63.100 -0.351 0.000 0.822 107 P CB 0.481 31.967 31.700 -0.356 0.000 0.784 108 I N -0.342 120.078 120.570 -0.251 0.000 2.685 108 I HA 0.073 4.243 4.170 -0.000 0.000 0.251 108 I C 2.575 178.666 176.117 -0.044 0.000 1.102 108 I CA 0.789 61.974 61.300 -0.193 0.000 1.442 108 I CB -1.988 35.870 38.000 -0.237 0.000 1.194 108 I HN -0.122 nan 8.210 nan 0.000 0.448 109 A N 1.708 124.499 122.820 -0.047 0.000 1.978 109 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 109 A C 2.137 179.716 177.584 -0.008 0.000 1.170 109 A CA 1.905 53.950 52.037 0.013 0.000 0.636 109 A CB -0.876 18.111 19.000 -0.021 0.000 0.810 109 A HN 0.672 nan 8.150 nan 0.000 0.448 110 E N 0.399 120.556 120.200 -0.071 0.000 2.209 110 E HA -0.226 4.123 4.350 -0.000 0.000 0.196 110 E C 1.516 178.042 176.600 -0.122 0.000 0.993 110 E CA 1.384 57.734 56.400 -0.083 0.000 0.819 110 E CB -0.311 29.334 29.700 -0.092 0.000 0.745 110 E HN 0.649 nan 8.360 nan 0.000 0.477 111 K N -0.056 120.224 120.400 -0.199 0.000 2.366 111 K HA -0.019 4.301 4.320 -0.000 0.000 0.198 111 K C 1.078 177.363 176.600 -0.526 0.000 1.044 111 K CA 0.792 56.853 56.287 -0.375 0.000 0.973 111 K CB 0.061 32.258 32.500 -0.504 0.000 0.767 111 K HN 0.389 nan 8.250 nan 0.000 0.475 112 H N 0.421 119.454 119.070 -0.061 0.000 2.592 112 H HA 0.088 4.644 4.556 -0.000 0.000 0.279 112 H C 0.419 175.724 175.328 -0.039 0.000 1.089 112 H CA -0.274 55.745 56.048 -0.049 0.000 1.150 112 H CB 0.120 29.851 29.762 -0.053 0.000 1.575 112 H HN -0.056 nan 8.280 nan 0.000 0.547 113 V N 0.063 119.987 119.914 0.017 0.000 2.872 113 V HA -0.000 4.120 4.120 -0.000 0.000 0.307 113 V C 0.856 176.955 176.094 0.008 0.000 1.072 113 V CA -0.558 61.747 62.300 0.009 0.000 1.148 113 V CB 0.495 32.311 31.823 -0.012 0.000 0.954 113 V HN 0.441 nan 8.190 nan 0.000 0.490 114 N N 2.094 120.799 118.700 0.009 0.000 2.741 114 N HA -0.139 4.600 4.740 -0.000 0.000 0.250 114 N C 0.209 175.728 175.510 0.016 0.000 1.115 114 N CA 1.440 54.494 53.050 0.007 0.000 0.724 114 N CB -1.308 37.178 38.487 -0.001 0.000 1.090 114 N HN 1.419 nan 8.380 nan 0.000 0.558 115 G N -1.619 107.199 108.800 0.030 0.000 2.976 115 G HA2 0.753 4.713 3.960 -0.000 0.000 0.276 115 G HA3 0.753 4.713 3.960 -0.000 0.000 0.276 115 G C -0.680 174.239 174.900 0.032 0.000 1.207 115 G CA 0.416 45.541 45.100 0.042 0.000 0.803 115 G HN 0.403 nan 8.290 nan 0.000 0.572 116 T N -2.636 111.933 114.554 0.025 0.000 2.883 116 T HA 0.765 5.115 4.350 -0.000 0.000 0.296 116 T C -0.668 173.980 174.700 -0.086 0.000 1.117 116 T CA -0.668 61.421 62.100 -0.018 0.000 1.006 116 T CB 2.018 70.874 68.868 -0.020 0.000 1.191 116 T HN 0.507 nan 8.240 nan 0.000 0.508 117 M N 1.863 121.394 119.600 -0.114 0.000 2.501 117 M HA 0.486 4.966 4.480 -0.000 0.000 0.293 117 M C 0.117 176.352 176.300 -0.108 0.000 1.192 117 M CA -0.842 54.345 55.300 -0.188 0.000 0.886 117 M CB 2.928 35.390 32.600 -0.230 0.000 1.710 117 M HN 1.014 nan 8.290 nan 0.000 0.457 118 T N -1.163 113.333 114.554 -0.096 0.000 2.849 118 T HA 0.424 4.773 4.350 -0.000 0.000 0.284 118 T C 0.978 175.651 174.700 -0.045 0.000 1.004 118 T CA -0.759 61.312 62.100 -0.049 0.000 1.021 118 T CB 0.747 69.601 68.868 -0.024 0.000 1.013 118 T HN 0.651 nan 8.240 nan 0.000 0.527 119 L N 0.928 122.139 121.223 -0.019 0.000 2.191 119 L HA 0.004 4.344 4.340 -0.000 0.000 0.212 119 L C 3.067 179.933 176.870 -0.007 0.000 1.103 119 L CA 1.357 56.186 54.840 -0.018 0.000 0.769 119 L CB -0.877 41.183 42.059 0.000 0.000 0.908 119 L HN 0.963 nan 8.230 nan 0.000 0.438 120 A N -0.029 122.820 122.820 0.049 0.000 1.873 120 A HA -0.211 4.109 4.320 -0.000 0.000 0.215 120 A C 2.157 179.740 177.584 -0.002 0.000 1.186 120 A CA 1.536 53.659 52.037 0.143 0.000 0.616 120 A CB -0.369 18.767 19.000 0.226 0.000 0.823 120 A HN 0.410 nan 8.150 nan 0.000 0.442 121 E N -0.212 119.967 120.200 -0.034 0.000 2.110 121 E HA -0.144 4.205 4.350 -0.000 0.000 0.193 121 E C 1.902 178.407 176.600 -0.158 0.000 0.988 121 E CA 1.160 57.502 56.400 -0.096 0.000 0.804 121 E CB -0.272 29.352 29.700 -0.126 0.000 0.745 121 E HN 0.619 nan 8.360 nan 0.000 0.458 122 L N 0.417 121.553 121.223 -0.146 0.000 2.093 122 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 122 L C 2.470 179.214 176.870 -0.209 0.000 1.085 122 L CA 0.777 55.531 54.840 -0.144 0.000 0.755 122 L CB -0.201 41.798 42.059 -0.100 0.000 0.904 122 L HN 0.045 nan 8.230 nan 0.000 0.435 123 S N -0.029 115.486 115.700 -0.309 0.000 2.356 123 S HA -0.172 4.298 4.470 -0.000 0.000 0.223 123 S C 2.205 176.331 174.600 -0.790 0.000 1.032 123 S CA 1.261 59.139 58.200 -0.536 0.000 1.005 123 S CB -0.333 62.439 63.200 -0.715 0.000 0.867 123 S HN 0.495 nan 8.310 nan 0.000 0.449 124 A N 1.452 123.722 122.820 -0.916 0.000 1.930 124 A HA 0.157 4.477 4.320 -0.000 0.000 0.217 124 A C 2.323 179.755 177.584 -0.254 0.000 1.175 124 A CA 1.633 53.195 52.037 -0.792 0.000 0.627 124 A CB -0.984 17.730 19.000 -0.476 0.000 0.815 124 A HN 0.504 nan 8.150 nan 0.000 0.443 125 A N -0.074 122.655 122.820 -0.153 0.000 1.898 125 A HA 0.193 4.513 4.320 -0.000 0.000 0.216 125 A C 2.513 180.116 177.584 0.032 0.000 1.181 125 A CA 1.992 54.030 52.037 0.001 0.000 0.620 125 A CB -1.028 17.923 19.000 -0.081 0.000 0.819 125 A HN 1.012 nan 8.150 nan 0.000 0.442 126 A N -0.296 122.486 122.820 -0.063 0.000 1.877 126 A HA -0.045 4.274 4.320 -0.000 0.000 0.216 126 A C 2.210 179.790 177.584 -0.008 0.000 1.186 126 A CA 1.584 53.607 52.037 -0.024 0.000 0.620 126 A CB -0.585 18.381 19.000 -0.056 0.000 0.822 126 A HN 0.466 nan 8.150 nan 0.000 0.443 127 L N -1.222 119.950 121.223 -0.086 0.000 2.023 127 L HA -0.178 4.162 4.340 -0.000 0.000 0.205 127 L C 2.823 179.679 176.870 -0.024 0.000 1.073 127 L CA 1.480 56.291 54.840 -0.048 0.000 0.745 127 L CB -0.503 41.501 42.059 -0.091 0.000 0.900 127 L HN 0.465 nan 8.230 nan 0.000 0.435 128 Q N -1.626 118.142 119.800 -0.053 0.000 2.354 128 Q HA -0.058 4.282 4.340 -0.000 0.000 0.203 128 Q C 0.981 176.755 176.000 -0.376 0.000 0.933 128 Q CA 0.953 56.651 55.803 -0.175 0.000 0.901 128 Q CB 0.358 28.978 28.738 -0.196 0.000 1.007 128 Q HN 0.516 nan 8.270 nan 0.000 0.495 129 Y N -1.408 118.904 120.300 0.020 0.000 2.527 129 Y HA 0.248 4.798 4.550 -0.001 0.000 0.247 129 Y C 0.753 176.740 175.900 0.145 0.000 1.138 129 Y CA -0.257 57.882 58.100 0.064 0.000 1.228 129 Y CB 1.179 39.644 38.460 0.008 0.000 1.252 129 Y HN -0.174 nan 8.280 nan 0.000 0.531 130 S N 1.442 117.270 115.700 0.213 0.000 3.635 130 S HA -0.216 4.254 4.470 -0.000 0.000 0.328 130 S C -0.154 174.614 174.600 0.280 0.000 1.135 130 S CA 0.640 58.971 58.200 0.219 0.000 0.942 130 S CB -1.258 62.069 63.200 0.213 0.000 0.930 130 S HN 0.580 nan 8.310 nan 0.000 0.512 131 D N 0.862 121.363 120.400 0.168 0.000 2.382 131 D HA 0.116 4.756 4.640 -0.000 0.000 0.259 131 D C 1.227 177.572 176.300 0.074 0.000 1.224 131 D CA -0.099 53.936 54.000 0.058 0.000 0.894 131 D CB 0.370 41.154 40.800 -0.027 0.000 1.127 131 D HN 0.350 nan 8.370 nan 0.000 0.487 132 N N 2.193 120.956 118.700 0.105 0.000 2.270 132 N HA -0.099 4.641 4.740 -0.000 0.000 0.181 132 N C 1.513 177.049 175.510 0.043 0.000 1.016 132 N CA 0.813 53.919 53.050 0.092 0.000 0.870 132 N CB -0.029 38.533 38.487 0.126 0.000 0.979 132 N HN 0.422 nan 8.380 nan 0.000 0.431 133 T N 0.704 115.268 114.554 0.017 0.000 2.777 133 T HA -0.012 4.338 4.350 -0.000 0.000 0.266 133 T C 1.950 176.647 174.700 -0.005 0.000 1.040 133 T CA 1.230 63.331 62.100 0.002 0.000 1.141 133 T CB -0.263 68.598 68.868 -0.012 0.000 0.868 133 T HN 0.302 nan 8.240 nan 0.000 0.444 134 A N 1.612 124.422 122.820 -0.016 0.000 1.877 134 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 134 A C 2.253 179.825 177.584 -0.020 0.000 1.186 134 A CA 2.038 54.056 52.037 -0.031 0.000 0.620 134 A CB -0.713 18.258 19.000 -0.049 0.000 0.822 134 A HN 0.448 nan 8.150 nan 0.000 0.443 135 M N 0.602 120.204 119.600 0.003 0.000 2.108 135 M HA -0.148 4.332 4.480 -0.000 0.000 0.261 135 M C 1.340 177.651 176.300 0.018 0.000 1.066 135 M CA 2.082 57.391 55.300 0.016 0.000 1.107 135 M CB -0.835 31.790 32.600 0.042 0.000 1.356 135 M HN 0.375 nan 8.290 nan 0.000 0.406 136 N N 0.248 118.959 118.700 0.019 0.000 2.223 136 N HA -0.129 4.611 4.740 -0.000 0.000 0.185 136 N C 1.499 177.015 175.510 0.009 0.000 1.016 136 N CA 1.069 54.130 53.050 0.018 0.000 0.863 136 N CB -0.309 38.189 38.487 0.018 0.000 0.983 136 N HN 0.362 nan 8.380 nan 0.000 0.429 137 K N 0.827 121.226 120.400 -0.002 0.000 2.103 137 K HA 0.068 4.387 4.320 -0.000 0.000 0.204 137 K C 2.108 178.702 176.600 -0.010 0.000 1.052 137 K CA 0.367 56.649 56.287 -0.009 0.000 0.945 137 K CB -0.463 32.025 32.500 -0.020 0.000 0.722 137 K HN 0.265 nan 8.250 nan 0.000 0.443 138 L N 0.409 121.624 121.223 -0.014 0.000 2.017 138 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 138 L C 2.438 179.308 176.870 0.001 0.000 1.073 138 L CA 1.088 55.918 54.840 -0.016 0.000 0.745 138 L CB -0.549 41.496 42.059 -0.024 0.000 0.894 138 L HN 0.042 nan 8.230 nan 0.000 0.432 139 I N 0.262 120.842 120.570 0.017 0.000 2.208 139 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 139 I C 2.840 178.972 176.117 0.025 0.000 1.097 139 I CA 1.279 62.599 61.300 0.032 0.000 1.363 139 I CB -0.468 37.557 38.000 0.042 0.000 1.051 139 I HN 0.218 nan 8.210 nan 0.000 0.413 140 A N 0.251 123.081 122.820 0.017 0.000 1.902 140 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 140 A C 2.240 179.830 177.584 0.011 0.000 1.181 140 A CA 1.949 53.994 52.037 0.014 0.000 0.623 140 A CB -0.642 18.364 19.000 0.009 0.000 0.818 140 A HN 0.456 nan 8.150 nan 0.000 0.443 141 Q N 0.185 119.987 119.800 0.004 0.000 2.181 141 Q HA -0.058 4.282 4.340 -0.000 0.000 0.205 141 Q C 1.460 177.462 176.000 0.005 0.000 0.980 141 Q CA 1.691 57.494 55.803 0.001 0.000 0.862 141 Q CB -0.582 28.151 28.738 -0.008 0.000 0.905 141 Q HN 0.634 nan 8.270 nan 0.000 0.429 142 L N -1.188 120.041 121.223 0.009 0.000 2.591 142 L HA 0.289 4.628 4.340 -0.000 0.000 0.228 142 L C 1.139 178.029 176.870 0.033 0.000 1.133 142 L CA 0.378 55.229 54.840 0.019 0.000 0.880 142 L CB -0.133 41.938 42.059 0.022 0.000 1.033 142 L HN 0.503 nan 8.230 nan 0.000 0.450 143 G N -0.350 108.467 108.800 0.028 0.000 2.141 143 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.231 143 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.231 143 G C 0.510 175.431 174.900 0.035 0.000 0.984 143 G CA -0.097 45.021 45.100 0.031 0.000 0.660 143 G HN 0.861 nan 8.290 nan 0.000 0.525 144 G N -1.740 107.083 108.800 0.039 0.000 2.423 144 G HA2 0.344 4.304 3.960 -0.000 0.000 0.684 144 G HA3 0.344 4.304 3.960 -0.000 0.000 0.684 144 G C -1.232 173.703 174.900 0.060 0.000 1.309 144 G CA 0.160 45.285 45.100 0.042 0.000 0.950 144 G HN 0.434 nan 8.290 nan 0.000 0.587 145 P HA -0.047 nan 4.420 nan 0.000 0.217 145 P C 2.049 179.413 177.300 0.108 0.000 1.148 145 P CA 2.250 65.400 63.100 0.083 0.000 0.828 145 P CB -0.088 31.646 31.700 0.057 0.000 0.783 146 G N -0.533 108.318 108.800 0.084 0.000 2.448 146 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.219 146 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.219 146 G C 1.717 176.684 174.900 0.111 0.000 1.127 146 G CA 0.827 45.982 45.100 0.092 0.000 0.766 146 G HN 0.380 nan 8.290 nan 0.000 0.552 147 G N 0.324 109.186 108.800 0.102 0.000 2.421 147 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.217 147 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.217 147 G C 1.694 176.684 174.900 0.149 0.000 1.143 147 G CA 1.059 46.222 45.100 0.106 0.000 0.784 147 G HN 0.316 nan 8.290 nan 0.000 0.541 148 V N 1.081 121.100 119.914 0.175 0.000 2.358 148 V HA -0.150 3.970 4.120 -0.000 0.000 0.246 148 V C 3.104 179.375 176.094 0.296 0.000 1.047 148 V CA 2.245 64.684 62.300 0.233 0.000 1.035 148 V CB -0.964 31.029 31.823 0.284 0.000 0.658 148 V HN 0.353 nan 8.190 nan 0.000 0.452 149 T N 0.720 115.482 114.554 0.347 0.000 2.746 149 T HA -0.159 4.190 4.350 -0.000 0.000 0.267 149 T C 2.105 176.919 174.700 0.190 0.000 1.039 149 T CA 1.601 63.912 62.100 0.351 0.000 1.142 149 T CB -0.453 68.571 68.868 0.260 0.000 0.866 149 T HN 0.562 nan 8.240 nan 0.000 0.444 150 A N 1.224 124.139 122.820 0.158 0.000 1.908 150 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 150 A C 2.013 179.663 177.584 0.110 0.000 1.181 150 A CA 1.483 53.589 52.037 0.114 0.000 0.627 150 A CB -0.961 18.104 19.000 0.109 0.000 0.818 150 A HN 0.500 nan 8.150 nan 0.000 0.445 151 F N 1.081 121.034 119.950 0.004 0.000 2.146 151 F HA -0.013 4.514 4.527 -0.001 0.000 0.298 151 F C 2.468 178.229 175.800 -0.064 0.000 1.096 151 F CA 1.007 58.990 58.000 -0.029 0.000 1.275 151 F CB -0.620 38.354 39.000 -0.044 0.000 1.008 151 F HN 0.249 nan 8.300 nan 0.000 0.480 152 A N 1.256 123.922 122.820 -0.256 0.000 1.892 152 A HA -0.221 4.098 4.320 -0.000 0.000 0.218 152 A C 2.341 179.771 177.584 -0.257 0.000 1.188 152 A CA 1.803 53.613 52.037 -0.378 0.000 0.631 152 A CB -0.695 18.151 19.000 -0.258 0.000 0.822 152 A HN 0.367 nan 8.150 nan 0.000 0.447 153 R N -0.447 119.988 120.500 -0.109 0.000 2.096 153 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 153 R C 2.356 178.589 176.300 -0.113 0.000 1.127 153 R CA 1.387 57.447 56.100 -0.068 0.000 0.968 153 R CB -1.297 29.000 30.300 -0.006 0.000 0.861 153 R HN 0.549 nan 8.270 nan 0.000 0.440 154 A N 1.655 124.384 122.820 -0.152 0.000 2.019 154 A HA -0.096 4.223 4.320 -0.000 0.000 0.219 154 A C 1.987 179.450 177.584 -0.202 0.000 1.164 154 A CA 1.299 53.253 52.037 -0.139 0.000 0.644 154 A CB -0.507 18.446 19.000 -0.079 0.000 0.805 154 A HN 0.465 nan 8.150 nan 0.000 0.449 155 I N -5.341 115.017 120.570 -0.353 0.000 3.891 155 I HA 0.544 4.714 4.170 -0.000 0.000 0.331 155 I C 0.988 176.992 176.117 -0.189 0.000 1.406 155 I CA 0.463 61.580 61.300 -0.305 0.000 1.139 155 I CB -0.015 37.696 38.000 -0.483 0.000 1.056 155 I HN 0.284 nan 8.210 nan 0.000 0.399 156 G N 1.392 110.106 108.800 -0.144 0.000 2.141 156 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.242 156 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.242 156 G C -0.215 174.647 174.900 -0.063 0.000 0.982 156 G CA 0.266 45.317 45.100 -0.081 0.000 0.662 156 G HN 0.580 nan 8.290 nan 0.000 0.527 157 D N 0.708 121.057 120.400 -0.085 0.000 2.396 157 D HA 0.397 5.037 4.640 -0.000 0.000 0.225 157 D C 1.131 177.442 176.300 0.018 0.000 1.121 157 D CA -0.321 53.662 54.000 -0.029 0.000 0.853 157 D CB 0.487 41.256 40.800 -0.051 0.000 1.043 157 D HN 0.486 nan 8.370 nan 0.000 0.500 158 E N 1.533 121.753 120.200 0.034 0.000 2.474 158 E HA 0.039 4.389 4.350 -0.000 0.000 0.195 158 E C 0.766 177.409 176.600 0.071 0.000 1.039 158 E CA 0.187 56.615 56.400 0.045 0.000 0.881 158 E CB 0.754 30.470 29.700 0.026 0.000 0.970 158 E HN 0.384 nan 8.360 nan 0.000 0.486 159 T N 0.429 115.044 114.554 0.103 0.000 3.045 159 T HA 0.036 4.386 4.350 -0.000 0.000 0.239 159 T C 0.363 175.155 174.700 0.153 0.000 1.008 159 T CA -0.319 61.847 62.100 0.111 0.000 1.143 159 T CB -0.083 68.850 68.868 0.108 0.000 0.894 159 T HN 0.105 nan 8.240 nan 0.000 0.451 160 F N 5.020 124.995 119.950 0.043 0.000 2.629 160 F HA 0.179 4.707 4.527 0.001 0.000 0.369 160 F C 0.567 176.393 175.800 0.044 0.000 1.125 160 F CA -0.332 57.701 58.000 0.055 0.000 1.330 160 F CB 0.399 39.435 39.000 0.060 0.000 1.071 160 F HN 0.076 nan 8.300 nan 0.000 0.595 161 R N 5.922 126.092 120.500 -0.550 0.000 2.548 161 R HA 0.655 4.995 4.340 -0.000 0.000 0.280 161 R C -2.451 173.483 176.300 -0.609 0.000 1.061 161 R CA -1.197 54.691 56.100 -0.354 0.000 0.915 161 R CB 1.291 31.510 30.300 -0.135 0.000 1.210 161 R HN 0.652 nan 8.270 nan 0.000 0.442 162 L N 2.381 123.437 121.223 -0.278 0.000 2.313 162 L HA 0.439 4.779 4.340 -0.000 0.000 0.283 162 L C -0.716 176.135 176.870 -0.031 0.000 1.013 162 L CA 0.182 54.939 54.840 -0.138 0.000 0.816 162 L CB 1.935 44.049 42.059 0.091 0.000 1.236 162 L HN 0.852 nan 8.230 nan 0.000 0.419 163 D N 2.210 122.582 120.400 -0.046 0.000 2.469 163 D HA 0.248 4.888 4.640 -0.000 0.000 0.240 163 D C -0.029 176.268 176.300 -0.004 0.000 1.087 163 D CA 0.164 54.152 54.000 -0.020 0.000 0.876 163 D CB 0.567 41.344 40.800 -0.038 0.000 1.160 163 D HN 0.365 nan 8.370 nan 0.000 0.497 164 R N -0.089 120.408 120.500 -0.005 0.000 2.888 164 R HA 0.589 4.928 4.340 -0.000 0.000 0.264 164 R C -0.313 175.998 176.300 0.018 0.000 1.045 164 R CA -0.693 55.410 56.100 0.005 0.000 0.962 164 R CB 1.677 31.976 30.300 -0.002 0.000 1.210 164 R HN 0.004 nan 8.270 nan 0.000 0.479 165 T N -1.775 112.791 114.554 0.021 0.000 2.852 165 T HA 0.311 4.661 4.350 -0.000 0.000 0.281 165 T C 0.051 174.768 174.700 0.028 0.000 0.993 165 T CA -0.958 61.158 62.100 0.028 0.000 0.933 165 T CB 0.763 69.646 68.868 0.025 0.000 1.187 165 T HN 0.242 nan 8.240 nan 0.000 0.559 166 E N 2.040 122.261 120.200 0.034 0.000 2.331 166 E HA 0.229 4.578 4.350 -0.000 0.000 0.272 166 E C -1.619 175.002 176.600 0.034 0.000 1.036 166 E CA -2.103 54.320 56.400 0.039 0.000 0.864 166 E CB 1.298 31.029 29.700 0.051 0.000 1.035 166 E HN 0.515 nan 8.360 nan 0.000 0.408 167 P HA 0.005 nan 4.420 nan 0.000 0.267 167 P C 1.016 178.331 177.300 0.025 0.000 1.289 167 P CA 0.441 63.562 63.100 0.036 0.000 0.866 167 P CB 0.184 31.908 31.700 0.039 0.000 1.309 168 T N -0.818 113.748 114.554 0.020 0.000 2.977 168 T HA -0.142 4.208 4.350 -0.000 0.000 0.271 168 T C 1.682 176.386 174.700 0.007 0.000 1.105 168 T CA 0.977 63.085 62.100 0.014 0.000 1.116 168 T CB -1.319 67.556 68.868 0.010 0.000 0.878 168 T HN 0.086 nan 8.240 nan 0.000 0.509 169 L N -0.263 120.964 121.223 0.007 0.000 2.549 169 L HA 0.273 4.613 4.340 -0.000 0.000 0.229 169 L C 1.390 178.254 176.870 -0.009 0.000 1.158 169 L CA 1.112 55.948 54.840 -0.006 0.000 0.842 169 L CB -0.982 41.077 42.059 -0.001 0.000 0.952 169 L HN 0.109 nan 8.230 nan 0.000 0.452 170 N N -0.003 118.700 118.700 0.005 0.000 2.268 170 N HA 0.002 4.742 4.740 -0.000 0.000 0.204 170 N C 1.389 176.913 175.510 0.023 0.000 1.124 170 N CA 0.901 53.956 53.050 0.008 0.000 0.838 170 N CB 0.114 38.610 38.487 0.014 0.000 0.994 170 N HN 0.645 nan 8.380 nan 0.000 0.489 171 T N -1.283 113.285 114.554 0.023 0.000 2.833 171 T HA -0.056 4.294 4.350 -0.000 0.000 0.269 171 T C 1.324 176.080 174.700 0.094 0.000 1.054 171 T CA 0.935 63.068 62.100 0.056 0.000 1.135 171 T CB -0.236 68.657 68.868 0.041 0.000 0.869 171 T HN 0.228 nan 8.240 nan 0.000 0.466 172 A N 0.818 123.648 122.820 0.016 0.000 2.783 172 A HA -0.137 4.183 4.320 -0.000 0.000 0.292 172 A C 0.370 177.838 177.584 -0.193 0.000 1.495 172 A CA 0.673 52.688 52.037 -0.036 0.000 0.787 172 A CB -2.725 16.299 19.000 0.040 0.000 1.017 172 A HN 0.762 nan 8.150 nan 0.000 0.516 173 I N 0.509 120.960 120.570 -0.199 0.000 2.598 173 I HA 0.171 4.341 4.170 -0.000 0.000 0.284 173 I C -1.702 174.158 176.117 -0.427 0.000 1.140 173 I CA -1.699 59.376 61.300 -0.376 0.000 1.420 173 I CB 0.460 38.370 38.000 -0.149 0.000 1.387 173 I HN 0.125 nan 8.210 nan 0.000 0.553 174 P HA 0.031 nan 4.420 nan 0.000 0.264 174 P C 0.856 178.003 177.300 -0.254 0.000 1.193 174 P CA 0.701 63.561 63.100 -0.400 0.000 0.763 174 P CB 0.644 32.113 31.700 -0.385 0.000 0.810 175 G N 2.384 111.054 108.800 -0.218 0.000 2.284 175 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.247 175 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.247 175 G C 0.249 175.066 174.900 -0.139 0.000 1.012 175 G CA 0.018 45.021 45.100 -0.161 0.000 0.618 175 G HN 0.630 nan 8.290 nan 0.000 0.521 176 D N 1.993 122.304 120.400 -0.148 0.000 2.358 176 D HA 0.383 5.023 4.640 -0.000 0.000 0.258 176 D C -0.209 176.021 176.300 -0.115 0.000 1.223 176 D CA -1.316 52.614 54.000 -0.117 0.000 0.886 176 D CB 1.372 42.104 40.800 -0.114 0.000 1.120 176 D HN 0.244 nan 8.370 nan 0.000 0.482 177 P HA 0.010 nan 4.420 nan 0.000 0.241 177 P C 0.097 177.340 177.300 -0.096 0.000 1.191 177 P CA 0.051 63.096 63.100 -0.092 0.000 0.771 177 P CB 0.403 32.059 31.700 -0.072 0.000 0.929 178 R N 1.775 122.221 120.500 -0.089 0.000 2.570 178 R HA 0.034 4.374 4.340 -0.000 0.000 0.277 178 R C 0.223 176.452 176.300 -0.118 0.000 1.039 178 R CA 0.139 56.184 56.100 -0.091 0.000 1.065 178 R CB -0.337 29.923 30.300 -0.068 0.000 0.964 178 R HN 0.120 nan 8.270 nan 0.000 0.428 179 D N 0.548 120.855 120.400 -0.154 0.000 2.723 179 D HA -0.156 4.484 4.640 -0.000 0.000 0.236 179 D C -0.204 175.969 176.300 -0.212 0.000 1.138 179 D CA 1.708 55.589 54.000 -0.199 0.000 0.676 179 D CB -0.995 39.731 40.800 -0.123 0.000 1.069 179 D HN 0.746 nan 8.370 nan 0.000 0.430 180 T N -3.871 110.548 114.554 -0.225 0.000 2.907 180 T HA 0.766 5.116 4.350 -0.000 0.000 0.290 180 T C -0.025 174.590 174.700 -0.141 0.000 1.066 180 T CA -0.444 61.560 62.100 -0.159 0.000 1.012 180 T CB 3.621 72.427 68.868 -0.103 0.000 1.184 180 T HN 0.053 nan 8.240 nan 0.000 0.522 181 T N -0.039 114.523 114.554 0.012 0.000 2.711 181 T HA 0.693 5.043 4.350 -0.000 0.000 0.302 181 T C -1.078 173.776 174.700 0.257 0.000 1.373 181 T CA -0.191 61.988 62.100 0.133 0.000 1.000 181 T CB 1.342 70.352 68.868 0.236 0.000 1.483 181 T HN 1.258 nan 8.240 nan 0.000 0.499 182 T N 0.380 115.089 114.554 0.257 0.000 2.925 182 T HA 0.589 4.938 4.350 -0.000 0.000 0.285 182 T C -2.142 172.710 174.700 0.254 0.000 1.021 182 T CA -1.765 60.510 62.100 0.292 0.000 1.042 182 T CB 1.359 70.338 68.868 0.184 0.000 1.037 182 T HN 0.268 nan 8.240 nan 0.000 0.481 183 P HA -0.076 nan 4.420 nan 0.000 0.215 183 P C 1.675 178.970 177.300 -0.007 0.000 1.153 183 P CA 0.834 63.918 63.100 -0.027 0.000 0.853 183 P CB 0.078 31.730 31.700 -0.080 0.000 0.788 184 R N -0.111 120.413 120.500 0.041 0.000 2.083 184 R HA -0.138 4.202 4.340 -0.000 0.000 0.237 184 R C 2.067 178.387 176.300 0.032 0.000 1.137 184 R CA 1.868 57.984 56.100 0.027 0.000 0.951 184 R CB -0.882 29.440 30.300 0.037 0.000 0.851 184 R HN 0.070 nan 8.270 nan 0.000 0.434 185 A N 0.675 123.535 122.820 0.066 0.000 1.902 185 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 185 A C 2.074 179.704 177.584 0.076 0.000 1.181 185 A CA 1.531 53.613 52.037 0.075 0.000 0.623 185 A CB -0.455 18.612 19.000 0.113 0.000 0.818 185 A HN 0.402 nan 8.150 nan 0.000 0.443 186 M N 0.040 119.698 119.600 0.096 0.000 2.175 186 M HA 0.028 4.508 4.480 -0.000 0.000 0.264 186 M C 2.113 178.420 176.300 0.011 0.000 1.063 186 M CA 1.484 56.837 55.300 0.088 0.000 1.119 186 M CB -0.567 32.102 32.600 0.114 0.000 1.377 186 M HN 0.386 nan 8.290 nan 0.000 0.415 187 A N -0.834 121.969 122.820 -0.028 0.000 1.898 187 A HA -0.198 4.121 4.320 -0.000 0.000 0.216 187 A C 2.049 179.612 177.584 -0.034 0.000 1.181 187 A CA 1.846 53.853 52.037 -0.050 0.000 0.620 187 A CB -0.844 18.118 19.000 -0.063 0.000 0.819 187 A HN 0.577 nan 8.150 nan 0.000 0.442 188 Q N -0.190 119.599 119.800 -0.018 0.000 2.050 188 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 188 Q C 1.958 177.945 176.000 -0.023 0.000 0.980 188 Q CA 2.710 58.502 55.803 -0.019 0.000 0.840 188 Q CB -0.969 27.764 28.738 -0.008 0.000 0.898 188 Q HN 0.519 nan 8.270 nan 0.000 0.424 189 T N 0.878 115.424 114.554 -0.013 0.000 2.777 189 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 189 T C 1.561 176.252 174.700 -0.014 0.000 1.040 189 T CA 1.129 63.214 62.100 -0.025 0.000 1.141 189 T CB -0.357 68.494 68.868 -0.028 0.000 0.868 189 T HN 0.247 nan 8.240 nan 0.000 0.444 190 L N 1.391 122.611 121.223 -0.004 0.000 2.083 190 L HA 0.040 4.380 4.340 -0.000 0.000 0.209 190 L C 2.487 179.343 176.870 -0.024 0.000 1.083 190 L CA 1.657 56.496 54.840 -0.001 0.000 0.752 190 L CB -0.513 41.542 42.059 -0.005 0.000 0.899 190 L HN 0.069 nan 8.230 nan 0.000 0.433 191 R N -1.242 119.232 120.500 -0.044 0.000 2.081 191 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 191 R C 2.191 178.457 176.300 -0.058 0.000 1.131 191 R CA 1.435 57.497 56.100 -0.063 0.000 0.960 191 R CB -0.142 30.117 30.300 -0.067 0.000 0.856 191 R HN 0.454 nan 8.270 nan 0.000 0.436 192 Q N 0.493 120.266 119.800 -0.045 0.000 2.124 192 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 192 Q C 2.245 178.223 176.000 -0.037 0.000 0.977 192 Q CA 1.284 57.059 55.803 -0.047 0.000 0.850 192 Q CB -0.132 28.582 28.738 -0.041 0.000 0.901 192 Q HN 0.432 nan 8.270 nan 0.000 0.429 193 L N 0.051 121.271 121.223 -0.005 0.000 2.109 193 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 193 L C 2.420 179.305 176.870 0.024 0.000 1.086 193 L CA 1.713 56.575 54.840 0.038 0.000 0.760 193 L CB -0.473 41.633 42.059 0.079 0.000 0.910 193 L HN 0.313 nan 8.230 nan 0.000 0.437 194 T N -3.693 110.867 114.554 0.009 0.000 3.023 194 T HA 0.182 4.532 4.350 -0.000 0.000 0.249 194 T C 0.981 175.686 174.700 0.008 0.000 1.050 194 T CA 0.077 62.195 62.100 0.029 0.000 1.088 194 T CB 0.184 69.082 68.868 0.050 0.000 0.946 194 T HN 0.163 nan 8.240 nan 0.000 0.480 195 L N 1.042 122.234 121.223 -0.052 0.000 3.025 195 L HA 0.704 5.043 4.340 -0.000 0.000 0.307 195 L C 0.555 177.330 176.870 -0.159 0.000 1.303 195 L CA -0.747 54.045 54.840 -0.081 0.000 0.817 195 L CB 0.915 42.924 42.059 -0.083 0.000 1.227 195 L HN 0.468 nan 8.230 nan 0.000 0.571 196 G N -1.517 107.129 108.800 -0.256 0.000 2.677 196 G HA2 0.342 4.301 3.960 -0.000 0.000 0.283 196 G HA3 0.342 4.301 3.960 -0.000 0.000 0.283 196 G C -0.694 173.796 174.900 -0.684 0.000 1.221 196 G CA -0.378 44.477 45.100 -0.410 0.000 0.851 196 G HN 0.182 nan 8.290 nan 0.000 0.504 197 H N 0.162 119.239 119.070 0.011 0.000 2.510 197 H HA 0.412 4.967 4.556 -0.000 0.000 0.266 197 H C 1.756 177.096 175.328 0.019 0.000 1.146 197 H CA 0.372 56.429 56.048 0.015 0.000 0.993 197 H CB 0.833 30.600 29.762 0.009 0.000 1.727 197 H HN 0.503 nan 8.280 nan 0.000 0.590 198 A N 0.797 123.654 122.820 0.061 0.000 1.972 198 A HA 0.029 4.349 4.320 -0.000 0.000 0.219 198 A C 1.117 178.771 177.584 0.117 0.000 1.169 198 A CA 0.861 52.935 52.037 0.061 0.000 0.635 198 A CB 0.019 19.034 19.000 0.026 0.000 0.810 198 A HN 0.215 nan 8.150 nan 0.000 0.446 199 L N -2.028 119.261 121.223 0.110 0.000 2.303 199 L HA 0.596 4.936 4.340 -0.000 0.000 0.266 199 L C 0.903 177.828 176.870 0.091 0.000 1.011 199 L CA -0.952 53.953 54.840 0.110 0.000 0.818 199 L CB 1.466 43.581 42.059 0.092 0.000 1.326 199 L HN 0.235 nan 8.230 nan 0.000 0.435 200 G N -0.242 108.601 108.800 0.072 0.000 2.636 200 G HA2 0.066 4.026 3.960 -0.000 0.000 0.246 200 G HA3 0.066 4.026 3.960 -0.000 0.000 0.246 200 G C 0.626 175.554 174.900 0.046 0.000 1.216 200 G CA -0.088 45.049 45.100 0.061 0.000 0.854 200 G HN 0.791 nan 8.290 nan 0.000 0.572 201 E N 0.100 120.330 120.200 0.049 0.000 2.097 201 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 201 E C 2.464 179.060 176.600 -0.007 0.000 1.000 201 E CA 2.318 58.736 56.400 0.031 0.000 0.804 201 E CB -0.596 29.126 29.700 0.037 0.000 0.740 201 E HN 0.423 nan 8.360 nan 0.000 0.454 202 T N 0.329 114.872 114.554 -0.018 0.000 2.788 202 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 202 T C 1.668 176.320 174.700 -0.079 0.000 1.044 202 T CA 1.548 63.618 62.100 -0.050 0.000 1.139 202 T CB -0.219 68.622 68.868 -0.045 0.000 0.867 202 T HN 0.203 nan 8.240 nan 0.000 0.454 203 Q N 0.495 120.264 119.800 -0.052 0.000 2.123 203 Q HA 0.122 4.462 4.340 -0.000 0.000 0.199 203 Q C 2.354 178.318 176.000 -0.060 0.000 0.966 203 Q CA 0.881 56.646 55.803 -0.063 0.000 0.845 203 Q CB -0.233 28.496 28.738 -0.016 0.000 0.907 203 Q HN 0.351 nan 8.270 nan 0.000 0.439 204 R N 0.338 120.824 120.500 -0.023 0.000 2.083 204 R HA -0.136 4.204 4.340 -0.000 0.000 0.237 204 R C 1.999 178.276 176.300 -0.037 0.000 1.137 204 R CA 1.495 57.589 56.100 -0.010 0.000 0.951 204 R CB -0.359 29.939 30.300 -0.003 0.000 0.851 204 R HN 0.293 nan 8.270 nan 0.000 0.434 205 A N 0.755 123.537 122.820 -0.063 0.000 1.908 205 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 205 A C 2.085 179.566 177.584 -0.172 0.000 1.181 205 A CA 1.736 53.719 52.037 -0.090 0.000 0.627 205 A CB -0.631 18.315 19.000 -0.091 0.000 0.818 205 A HN 0.481 nan 8.150 nan 0.000 0.445 206 Q N -0.600 119.041 119.800 -0.265 0.000 2.084 206 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 206 Q C 1.854 177.520 176.000 -0.556 0.000 0.978 206 Q CA 1.826 57.301 55.803 -0.548 0.000 0.844 206 Q CB -0.534 27.790 28.738 -0.690 0.000 0.898 206 Q HN 0.528 nan 8.270 nan 0.000 0.426 207 L N -0.667 120.424 121.223 -0.221 0.000 2.017 207 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 207 L C 2.099 179.030 176.870 0.102 0.000 1.073 207 L CA 1.603 56.478 54.840 0.058 0.000 0.745 207 L CB -0.757 41.367 42.059 0.109 0.000 0.894 207 L HN 0.161 nan 8.230 nan 0.000 0.432 208 V N -0.712 119.229 119.914 0.046 0.000 2.343 208 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 208 V C 2.478 178.610 176.094 0.064 0.000 1.051 208 V CA 2.163 64.524 62.300 0.102 0.000 1.036 208 V CB -1.056 30.837 31.823 0.116 0.000 0.654 208 V HN 0.550 nan 8.190 nan 0.000 0.451 209 T N -1.224 113.306 114.554 -0.041 0.000 2.720 209 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 209 T C 1.584 176.339 174.700 0.091 0.000 1.037 209 T CA 1.693 63.763 62.100 -0.050 0.000 1.144 209 T CB -0.322 68.444 68.868 -0.169 0.000 0.864 209 T HN 0.501 nan 8.240 nan 0.000 0.444 210 W N 1.386 122.702 121.300 0.027 0.000 2.355 210 W HA 0.089 4.749 4.660 0.000 0.000 0.309 210 W C 2.147 178.686 176.519 0.033 0.000 1.206 210 W CA 0.221 57.584 57.345 0.031 0.000 1.284 210 W CB -1.359 28.122 29.460 0.034 0.000 1.145 210 W HN 0.279 nan 8.180 nan 0.000 0.502 211 L N 0.213 121.606 121.223 0.283 0.000 2.042 211 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 211 L C 2.366 179.326 176.870 0.150 0.000 1.076 211 L CA 1.478 56.432 54.840 0.190 0.000 0.749 211 L CB -0.877 41.292 42.059 0.183 0.000 0.893 211 L HN -0.084 nan 8.230 nan 0.000 0.432 212 K N -0.159 120.327 120.400 0.144 0.000 2.283 212 K HA -0.078 4.242 4.320 -0.000 0.000 0.202 212 K C 1.748 178.395 176.600 0.078 0.000 1.048 212 K CA 1.054 57.403 56.287 0.105 0.000 0.948 212 K CB -0.229 32.301 32.500 0.051 0.000 0.742 212 K HN 0.389 nan 8.250 nan 0.000 0.458 213 G N 1.007 109.864 108.800 0.095 0.000 3.233 213 G HA2 -0.094 3.865 3.960 -0.000 0.000 0.227 213 G HA3 -0.094 3.865 3.960 -0.000 0.000 0.227 213 G C 0.129 175.034 174.900 0.008 0.000 1.175 213 G CA -0.418 44.722 45.100 0.067 0.000 0.781 213 G HN 0.158 nan 8.290 nan 0.000 0.542 214 N N 0.896 119.603 118.700 0.013 0.000 2.407 214 N HA 0.038 4.778 4.740 -0.000 0.000 0.250 214 N C 1.711 177.161 175.510 -0.100 0.000 1.236 214 N CA 1.040 54.059 53.050 -0.050 0.000 0.879 214 N CB 1.096 39.583 38.487 0.001 0.000 1.088 214 N HN 0.050 nan 8.380 nan 0.000 0.450 215 T N -2.125 112.305 114.554 -0.206 0.000 3.022 215 T HA -0.006 4.344 4.350 -0.000 0.000 0.250 215 T C 1.288 175.935 174.700 -0.088 0.000 1.060 215 T CA 0.790 62.780 62.100 -0.183 0.000 1.013 215 T CB -0.475 68.184 68.868 -0.348 0.000 0.982 215 T HN 0.564 nan 8.240 nan 0.000 0.508 216 T N -1.923 112.592 114.554 -0.064 0.000 3.086 216 T HA 0.391 4.741 4.350 -0.000 0.000 0.250 216 T C 1.778 176.479 174.700 0.001 0.000 1.074 216 T CA 0.314 62.406 62.100 -0.014 0.000 0.988 216 T CB 0.006 68.878 68.868 0.006 0.000 0.988 216 T HN 0.369 nan 8.240 nan 0.000 0.530 217 G N 0.271 109.072 108.800 0.001 0.000 3.126 217 G HA2 0.461 4.421 3.960 -0.000 0.000 0.224 217 G HA3 0.461 4.421 3.960 -0.000 0.000 0.224 217 G C 1.483 176.389 174.900 0.011 0.000 1.142 217 G CA 0.245 45.352 45.100 0.013 0.000 0.759 217 G HN 0.573 nan 8.290 nan 0.000 0.550 218 A N 0.842 123.666 122.820 0.006 0.000 2.070 218 A HA 0.329 4.649 4.320 -0.000 0.000 0.220 218 A C 2.430 180.011 177.584 -0.005 0.000 1.159 218 A CA 1.897 53.936 52.037 0.003 0.000 0.656 218 A CB -0.192 18.809 19.000 0.003 0.000 0.800 218 A HN 0.647 nan 8.150 nan 0.000 0.453 219 A N -1.324 121.493 122.820 -0.005 0.000 2.275 219 A HA 0.431 4.751 4.320 -0.000 0.000 0.212 219 A C 1.683 179.256 177.584 -0.018 0.000 1.201 219 A CA 0.892 52.922 52.037 -0.012 0.000 0.843 219 A CB -0.069 18.925 19.000 -0.009 0.000 0.873 219 A HN 0.399 nan 8.150 nan 0.000 0.492 220 S N -0.648 115.046 115.700 -0.010 0.000 3.997 220 S HA 0.324 4.794 4.470 -0.000 0.000 0.204 220 S C 1.498 176.085 174.600 -0.022 0.000 1.001 220 S CA -0.044 58.149 58.200 -0.012 0.000 1.662 220 S CB -0.457 62.748 63.200 0.007 0.000 0.765 220 S HN 0.298 nan 8.310 nan 0.000 0.681 221 I N 1.683 122.245 120.570 -0.013 0.000 2.151 221 I HA -0.260 3.910 4.170 -0.000 0.000 0.243 221 I C 2.555 178.662 176.117 -0.017 0.000 1.080 221 I CA 1.513 62.802 61.300 -0.019 0.000 1.339 221 I CB -0.329 37.667 38.000 -0.006 0.000 1.039 221 I HN 0.339 nan 8.210 nan 0.000 0.409 222 R N 0.507 121.008 120.500 0.001 0.000 2.193 222 R HA -0.097 4.243 4.340 -0.000 0.000 0.229 222 R C 2.271 178.553 176.300 -0.030 0.000 1.110 222 R CA 1.147 57.249 56.100 0.004 0.000 0.988 222 R CB -0.407 29.911 30.300 0.031 0.000 0.871 222 R HN 0.383 nan 8.270 nan 0.000 0.458 223 A N 0.406 123.204 122.820 -0.037 0.000 2.121 223 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 223 A C 2.014 179.549 177.584 -0.082 0.000 1.154 223 A CA 1.407 53.412 52.037 -0.053 0.000 0.679 223 A CB -0.360 18.612 19.000 -0.046 0.000 0.795 223 A HN 0.429 nan 8.150 nan 0.000 0.458 224 G N -1.045 107.699 108.800 -0.093 0.000 3.088 224 G HA2 0.434 4.394 3.960 -0.000 0.000 0.217 224 G HA3 0.434 4.394 3.960 -0.000 0.000 0.217 224 G C 0.282 175.066 174.900 -0.193 0.000 1.159 224 G CA -0.213 44.813 45.100 -0.124 0.000 0.760 224 G HN 0.349 nan 8.290 nan 0.000 0.550 225 L N 0.380 121.474 121.223 -0.215 0.000 2.330 225 L HA 0.437 4.777 4.340 -0.000 0.000 0.271 225 L C -2.294 174.299 176.870 -0.461 0.000 1.013 225 L CA -2.302 52.292 54.840 -0.409 0.000 0.816 225 L CB 1.829 43.752 42.059 -0.227 0.000 1.287 225 L HN -0.199 nan 8.230 nan 0.000 0.435 226 P HA 0.033 nan 4.420 nan 0.000 0.267 226 P C 0.526 177.661 177.300 -0.275 0.000 1.200 226 P CA 0.012 62.783 63.100 -0.548 0.000 0.772 226 P CB 0.543 31.776 31.700 -0.779 0.000 0.855 227 T N 0.156 114.641 114.554 -0.115 0.000 2.803 227 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 227 T C 1.756 176.499 174.700 0.072 0.000 1.052 227 T CA 1.954 64.045 62.100 -0.015 0.000 1.136 227 T CB -0.603 68.260 68.868 -0.008 0.000 0.864 227 T HN 0.612 nan 8.240 nan 0.000 0.467 228 S N -0.445 115.324 115.700 0.116 0.000 2.442 228 S HA -0.071 4.399 4.470 -0.000 0.000 0.236 228 S C 0.356 175.169 174.600 0.356 0.000 1.007 228 S CA 0.057 58.386 58.200 0.216 0.000 0.965 228 S CB -0.561 62.779 63.200 0.234 0.000 0.773 228 S HN 0.438 nan 8.310 nan 0.000 0.504 229 W N 3.528 124.856 121.300 0.046 0.000 2.190 229 W HA 0.505 5.165 4.660 -0.000 0.000 0.330 229 W C 0.832 177.407 176.519 0.094 0.000 1.299 229 W CA -1.039 56.351 57.345 0.076 0.000 1.215 229 W CB -0.117 29.380 29.460 0.061 0.000 1.147 229 W HN 0.186 nan 8.180 nan 0.000 0.563 230 T N -0.067 114.688 114.554 0.336 0.000 2.929 230 T HA 0.930 5.280 4.350 -0.000 0.000 0.284 230 T C -0.435 174.499 174.700 0.390 0.000 1.014 230 T CA -0.667 61.595 62.100 0.269 0.000 1.051 230 T CB 2.169 71.123 68.868 0.143 0.000 1.028 230 T HN 0.729 nan 8.240 nan 0.000 0.485 231 A N 0.521 123.534 122.820 0.321 0.000 2.601 231 A HA 0.899 5.219 4.320 -0.000 0.000 0.291 231 A C -0.349 177.403 177.584 0.279 0.000 1.075 231 A CA -0.619 51.630 52.037 0.355 0.000 0.671 231 A CB 1.229 20.368 19.000 0.232 0.000 1.277 231 A HN 1.467 nan 8.150 nan 0.000 0.417 232 G N 0.186 109.157 108.800 0.286 0.000 2.524 232 G HA2 0.715 4.675 3.960 -0.000 0.000 0.310 232 G HA3 0.715 4.675 3.960 -0.000 0.000 0.310 232 G C -1.486 173.498 174.900 0.140 0.000 1.279 232 G CA 0.134 45.357 45.100 0.206 0.000 0.974 232 G HN 1.137 nan 8.290 nan 0.000 0.484 233 D N -0.369 120.096 120.400 0.108 0.000 2.639 233 D HA 0.527 5.167 4.640 -0.000 0.000 0.271 233 D C -1.485 174.861 176.300 0.077 0.000 1.254 233 D CA -0.825 53.223 54.000 0.081 0.000 0.810 233 D CB 2.503 43.341 40.800 0.063 0.000 1.351 233 D HN 0.340 nan 8.370 nan 0.000 0.427 234 K N 0.694 121.139 120.400 0.075 0.000 2.578 234 K HA 0.404 4.724 4.320 -0.000 0.000 0.250 234 K C -0.680 175.971 176.600 0.086 0.000 0.955 234 K CA -0.310 56.024 56.287 0.080 0.000 0.825 234 K CB 1.427 33.984 32.500 0.096 0.000 1.151 234 K HN 0.594 nan 8.250 nan 0.000 0.432 235 T N -0.071 114.527 114.554 0.073 0.000 2.824 235 T HA 0.824 5.174 4.350 -0.000 0.000 0.277 235 T C 0.396 175.148 174.700 0.087 0.000 0.975 235 T CA -0.540 61.606 62.100 0.076 0.000 0.966 235 T CB 1.468 70.366 68.868 0.050 0.000 1.054 235 T HN 0.584 nan 8.240 nan 0.000 0.533 236 G N -0.841 108.011 108.800 0.087 0.000 2.733 236 G HA2 0.548 4.508 3.960 -0.000 0.000 0.297 236 G HA3 0.548 4.508 3.960 -0.000 0.000 0.297 236 G C -1.394 173.537 174.900 0.051 0.000 1.422 236 G CA -0.697 44.444 45.100 0.069 0.000 0.942 236 G HN 0.875 nan 8.290 nan 0.000 0.510 237 S N -0.755 114.960 115.700 0.024 0.000 2.541 237 S HA 0.919 5.389 4.470 -0.000 0.000 0.271 237 S C -0.083 174.521 174.600 0.007 0.000 1.133 237 S CA 0.282 58.492 58.200 0.017 0.000 0.876 237 S CB 1.682 64.877 63.200 -0.009 0.000 1.105 237 S HN 1.952 nan 8.310 nan 0.000 0.470 241 Y N 0.584 120.863 120.300 -0.036 0.000 3.825 241 Y HA -0.125 4.424 4.550 -0.002 0.000 0.221 241 Y C 1.267 177.133 175.900 -0.056 0.000 1.195 241 Y CA 1.407 59.476 58.100 -0.052 0.000 1.699 241 Y CB -1.672 36.747 38.460 -0.069 0.000 1.531 241 Y HN 0.802 nan 8.280 nan 0.000 0.640 242 G N 0.049 108.870 108.800 0.036 0.000 2.321 242 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.287 242 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.287 242 G C 0.229 175.177 174.900 0.079 0.000 1.018 242 G CA 0.567 45.699 45.100 0.053 0.000 0.855 242 G HN 0.563 nan 8.290 nan 0.000 0.507 243 T N 1.334 115.930 114.554 0.071 0.000 2.817 243 T HA 0.460 4.810 4.350 -0.000 0.000 0.295 243 T C 0.474 175.241 174.700 0.111 0.000 0.958 243 T CA 1.010 63.153 62.100 0.072 0.000 1.157 243 T CB 0.858 69.754 68.868 0.047 0.000 0.898 243 T HN 0.321 nan 8.240 nan 0.000 0.536 244 T N 5.578 120.247 114.554 0.192 0.000 2.965 244 T HA 0.436 4.786 4.350 -0.000 0.000 0.306 244 T C -0.409 174.421 174.700 0.216 0.000 0.991 244 T CA -0.993 61.225 62.100 0.196 0.000 1.001 244 T CB 0.739 69.753 68.868 0.242 0.000 0.984 244 T HN 0.425 nan 8.240 nan 0.000 0.446 245 N N 2.001 120.805 118.700 0.172 0.000 2.380 245 N HA 0.765 5.505 4.740 -0.000 0.000 0.290 245 N C -1.433 174.186 175.510 0.182 0.000 1.236 245 N CA -0.693 52.507 53.050 0.249 0.000 0.780 245 N CB 2.232 40.896 38.487 0.295 0.000 1.438 245 N HN 0.588 nan 8.380 nan 0.000 0.491 246 D N 0.111 120.613 120.400 0.171 0.000 2.836 246 D HA 0.431 5.071 4.640 -0.000 0.000 0.215 246 D C -1.340 174.975 176.300 0.025 0.000 1.255 246 D CA -0.478 53.575 54.000 0.088 0.000 0.822 246 D CB 1.347 42.173 40.800 0.044 0.000 1.656 246 D HN 0.494 nan 8.370 nan 0.000 0.511 247 I N -0.179 120.411 120.570 0.034 0.000 2.533 247 I HA 0.990 5.160 4.170 -0.000 0.000 0.290 247 I C -1.194 174.928 176.117 0.008 0.000 1.056 247 I CA -0.790 60.501 61.300 -0.016 0.000 1.057 247 I CB 1.955 39.956 38.000 0.001 0.000 1.240 247 I HN 0.424 nan 8.210 nan 0.000 0.423 248 A N 5.031 127.840 122.820 -0.018 0.000 2.556 248 A HA 0.843 5.163 4.320 -0.000 0.000 0.294 248 A C -1.382 176.171 177.584 -0.050 0.000 1.091 248 A CA -0.669 51.366 52.037 -0.003 0.000 0.704 248 A CB 2.115 21.123 19.000 0.013 0.000 1.300 248 A HN 0.581 nan 8.150 nan 0.000 0.406 249 V N 1.822 121.703 119.914 -0.055 0.000 2.448 249 V HA 0.552 4.672 4.120 -0.000 0.000 0.295 249 V C -0.570 175.350 176.094 -0.290 0.000 1.025 249 V CA -0.124 62.034 62.300 -0.236 0.000 0.859 249 V CB 1.057 32.735 31.823 -0.242 0.000 0.988 249 V HN 0.679 nan 8.190 nan 0.000 0.431 250 I N 3.446 123.749 120.570 -0.445 0.000 2.608 250 I HA 0.444 4.614 4.170 -0.000 0.000 0.295 250 I C -0.889 174.955 176.117 -0.455 0.000 1.049 250 I CA -0.387 60.783 61.300 -0.217 0.000 1.063 250 I CB 2.408 40.400 38.000 -0.013 0.000 1.248 250 I HN 0.528 nan 8.210 nan 0.000 0.424 251 W N 6.561 127.830 121.300 -0.053 0.000 2.322 251 W HA 0.342 5.001 4.660 -0.000 0.000 0.321 251 W C -2.574 173.757 176.519 -0.313 0.000 0.991 251 W CA -1.530 55.726 57.345 -0.149 0.000 1.448 251 W CB 1.327 30.733 29.460 -0.090 0.000 1.239 251 W HN 0.155 nan 8.180 nan 0.000 0.399 255 G N 2.878 111.627 108.800 -0.085 0.000 2.166 255 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.260 255 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.260 255 G C -0.234 174.619 174.900 -0.078 0.000 0.986 255 G CA 0.933 45.998 45.100 -0.058 0.000 0.683 255 G HN 0.567 nan 8.290 nan 0.000 0.527 256 R N -0.526 119.896 120.500 -0.130 0.000 2.888 256 R HA 0.813 5.153 4.340 -0.000 0.000 0.266 256 R C 0.412 176.647 176.300 -0.108 0.000 1.020 256 R CA -0.413 55.606 56.100 -0.134 0.000 0.963 256 R CB 1.061 31.236 30.300 -0.209 0.000 1.197 256 R HN 0.616 nan 8.270 nan 0.000 0.481 257 A N 2.317 125.078 122.820 -0.099 0.000 2.425 257 A HA 0.337 4.657 4.320 -0.000 0.000 0.242 257 A C -1.999 175.464 177.584 -0.203 0.000 1.077 257 A CA -1.003 50.978 52.037 -0.093 0.000 0.781 257 A CB -0.475 18.477 19.000 -0.080 0.000 1.020 257 A HN 0.459 nan 8.150 nan 0.000 0.494 258 P HA 0.354 nan 4.420 nan 0.000 0.272 258 P C -0.843 176.208 177.300 -0.415 0.000 1.230 258 P CA 0.068 62.814 63.100 -0.591 0.000 0.788 258 P CB 0.485 31.527 31.700 -1.098 0.000 0.949 259 L N 0.386 121.357 121.223 -0.419 0.000 2.322 259 L HA 0.616 4.956 4.340 -0.000 0.000 0.269 259 L C -0.169 176.539 176.870 -0.270 0.000 1.012 259 L CA -1.297 53.385 54.840 -0.264 0.000 0.815 259 L CB 1.885 43.843 42.059 -0.168 0.000 1.295 259 L HN 0.039 nan 8.230 nan 0.000 0.438 260 V N 2.851 122.656 119.914 -0.182 0.000 2.444 260 V HA 0.487 4.607 4.120 -0.000 0.000 0.294 260 V C -0.743 175.286 176.094 -0.108 0.000 1.022 260 V CA -0.450 61.759 62.300 -0.151 0.000 0.850 260 V CB 2.018 33.763 31.823 -0.130 0.000 0.992 260 V HN 0.436 nan 8.190 nan 0.000 0.426 261 L N 6.358 127.523 121.223 -0.096 0.000 2.410 261 L HA 0.786 5.125 4.340 -0.000 0.000 0.270 261 L C -0.868 175.932 176.870 -0.117 0.000 0.983 261 L CA -0.159 54.628 54.840 -0.088 0.000 0.822 261 L CB 2.127 44.151 42.059 -0.057 0.000 1.285 261 L HN 0.414 nan 8.230 nan 0.000 0.409 262 V N 3.159 122.971 119.914 -0.170 0.000 2.495 262 V HA 0.718 4.838 4.120 -0.000 0.000 0.298 262 V C -0.324 175.578 176.094 -0.320 0.000 1.031 262 V CA -0.256 61.864 62.300 -0.300 0.000 0.871 262 V CB 2.063 33.634 31.823 -0.420 0.000 0.988 262 V HN 0.868 nan 8.190 nan 0.000 0.432 263 T N 1.706 116.073 114.554 -0.311 0.000 2.906 263 T HA 0.668 5.018 4.350 -0.000 0.000 0.302 263 T C -1.243 173.403 174.700 -0.090 0.000 1.002 263 T CA -0.595 61.389 62.100 -0.192 0.000 0.988 263 T CB 0.762 69.579 68.868 -0.085 0.000 0.972 263 T HN 0.272 nan 8.240 nan 0.000 0.447 264 Y N 2.394 122.560 120.300 -0.222 0.000 2.409 264 Y HA 0.805 5.356 4.550 0.001 0.000 0.339 264 Y C -0.705 175.139 175.900 -0.093 0.000 1.033 264 Y CA -2.365 55.572 58.100 -0.272 0.000 1.094 264 Y CB 1.948 39.974 38.460 -0.724 0.000 1.210 264 Y HN 0.818 nan 8.280 nan 0.000 0.456 265 F N 1.379 121.390 119.950 0.101 0.000 2.588 265 F HA 0.587 5.115 4.527 0.001 0.000 0.314 265 F C -0.889 175.028 175.800 0.195 0.000 1.134 265 F CA -0.415 57.679 58.000 0.157 0.000 0.961 265 F CB 1.996 41.053 39.000 0.095 0.000 1.239 265 F HN 0.401 nan 8.300 nan 0.000 0.448 266 T N 4.502 118.772 114.554 -0.473 0.000 2.883 266 T HA 0.590 4.940 4.350 -0.000 0.000 0.301 266 T C -1.492 172.869 174.700 -0.564 0.000 1.158 266 T CA -0.350 61.532 62.100 -0.364 0.000 1.007 266 T CB 1.812 70.634 68.868 -0.077 0.000 1.186 266 T HN 0.748 nan 8.240 nan 0.000 0.499 267 Q N 1.697 121.333 119.800 -0.273 0.000 2.496 267 Q HA 0.410 4.750 4.340 -0.000 0.000 0.286 267 Q C -1.890 174.130 176.000 0.034 0.000 1.103 267 Q CA -2.187 53.515 55.803 -0.169 0.000 0.813 267 Q CB 1.989 30.663 28.738 -0.107 0.000 1.444 267 Q HN 0.327 nan 8.270 nan 0.000 0.443 268 P HA -0.105 nan 4.420 nan 0.000 0.219 268 P C -0.410 177.010 177.300 0.200 0.000 1.150 268 P CA 1.103 64.263 63.100 0.101 0.000 0.814 268 P CB 0.411 32.139 31.700 0.047 0.000 0.787 269 Q N -0.034 119.823 119.800 0.095 0.000 2.256 269 Q HA 0.108 4.447 4.340 -0.000 0.000 0.254 269 Q C 1.122 176.940 176.000 -0.304 0.000 0.916 269 Q CA -0.054 55.728 55.803 -0.035 0.000 0.932 269 Q CB 1.285 29.997 28.738 -0.043 0.000 1.207 269 Q HN 0.220 nan 8.270 nan 0.000 0.426 270 Q N 2.691 122.072 119.800 -0.698 0.000 2.152 270 Q HA -0.188 4.152 4.340 -0.000 0.000 0.206 270 Q C 0.104 175.774 176.000 -0.551 0.000 0.985 270 Q CA 1.545 56.600 55.803 -1.245 0.000 0.863 270 Q CB 0.365 28.572 28.738 -0.885 0.000 0.904 270 Q HN 0.467 nan 8.270 nan 0.000 0.422 271 N N 0.039 118.559 118.700 -0.299 0.000 2.295 271 N HA 0.199 4.939 4.740 -0.000 0.000 0.221 271 N C -0.878 174.572 175.510 -0.100 0.000 1.129 271 N CA 0.484 53.435 53.050 -0.164 0.000 0.836 271 N CB 0.465 38.883 38.487 -0.115 0.000 1.040 271 N HN 0.246 nan 8.380 nan 0.000 0.494 272 A N 1.203 123.965 122.820 -0.097 0.000 2.520 272 A HA 0.050 4.369 4.320 -0.000 0.000 0.235 272 A C 0.922 178.505 177.584 -0.000 0.000 1.065 272 A CA -0.278 51.743 52.037 -0.026 0.000 0.764 272 A CB 0.193 19.194 19.000 0.001 0.000 1.002 272 A HN 0.435 nan 8.150 nan 0.000 0.502 273 E N 2.082 122.297 120.200 0.024 0.000 2.392 273 E HA 0.263 4.613 4.350 -0.000 0.000 0.259 273 E C -0.449 176.191 176.600 0.066 0.000 1.108 273 E CA -0.321 56.099 56.400 0.032 0.000 0.916 273 E CB 0.475 30.193 29.700 0.031 0.000 0.989 273 E HN 0.420 nan 8.360 nan 0.000 0.432 274 S N 0.964 116.698 115.700 0.056 0.000 2.579 274 S HA 0.184 4.654 4.470 -0.000 0.000 0.275 274 S C 0.156 174.811 174.600 0.091 0.000 1.345 274 S CA -0.504 57.743 58.200 0.079 0.000 1.031 274 S CB 0.430 63.657 63.200 0.044 0.000 0.892 274 S HN 0.386 nan 8.310 nan 0.000 0.529 275 R N 1.894 122.468 120.500 0.124 0.000 2.701 275 R HA 0.212 4.552 4.340 -0.000 0.000 0.281 275 R C 0.652 176.939 176.300 -0.021 0.000 1.367 275 R CA -0.221 55.910 56.100 0.053 0.000 1.510 275 R CB 0.092 30.439 30.300 0.078 0.000 1.306 275 R HN 0.608 nan 8.270 nan 0.000 0.682 276 R N 0.634 121.131 120.500 -0.004 0.000 2.159 276 R HA -0.140 4.200 4.340 -0.000 0.000 0.237 276 R C 1.273 177.534 176.300 -0.065 0.000 1.131 276 R CA 1.767 57.855 56.100 -0.021 0.000 0.982 276 R CB 0.103 30.399 30.300 -0.006 0.000 0.868 276 R HN 0.420 nan 8.270 nan 0.000 0.453 277 D N 0.599 120.953 120.400 -0.076 0.000 2.218 277 D HA -0.120 4.520 4.640 -0.000 0.000 0.204 277 D C 1.725 177.936 176.300 -0.148 0.000 0.976 277 D CA 0.936 54.880 54.000 -0.094 0.000 0.853 277 D CB -0.219 40.534 40.800 -0.079 0.000 0.939 277 D HN 0.083 nan 8.370 nan 0.000 0.481 278 V N 1.262 121.037 119.914 -0.232 0.000 2.427 278 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 278 V C 2.790 178.725 176.094 -0.265 0.000 1.051 278 V CA 0.985 63.072 62.300 -0.355 0.000 1.048 278 V CB -0.446 30.916 31.823 -0.768 0.000 0.666 278 V HN 0.225 nan 8.190 nan 0.000 0.456 279 L N 0.096 121.204 121.223 -0.191 0.000 2.056 279 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 279 L C 2.788 179.598 176.870 -0.099 0.000 1.078 279 L CA 1.567 56.339 54.840 -0.113 0.000 0.749 279 L CB -0.981 41.047 42.059 -0.051 0.000 0.901 279 L HN 0.356 nan 8.230 nan 0.000 0.433 280 A N -0.179 122.585 122.820 -0.094 0.000 1.902 280 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 280 A C 2.535 180.059 177.584 -0.100 0.000 1.181 280 A CA 2.168 54.154 52.037 -0.085 0.000 0.623 280 A CB -0.635 18.319 19.000 -0.077 0.000 0.818 280 A HN 0.375 nan 8.150 nan 0.000 0.443 281 S N -0.215 115.416 115.700 -0.115 0.000 2.368 281 S HA -0.033 4.437 4.470 -0.000 0.000 0.225 281 S C 2.297 176.827 174.600 -0.117 0.000 1.030 281 S CA 1.161 59.292 58.200 -0.116 0.000 0.999 281 S CB -0.458 62.666 63.200 -0.128 0.000 0.844 281 S HN 0.801 nan 8.310 nan 0.000 0.459 282 A N 1.609 124.352 122.820 -0.129 0.000 1.902 282 A HA 0.101 4.421 4.320 -0.000 0.000 0.217 282 A C 2.363 179.892 177.584 -0.091 0.000 1.181 282 A CA 1.709 53.673 52.037 -0.121 0.000 0.623 282 A CB -1.100 17.826 19.000 -0.125 0.000 0.818 282 A HN 0.516 nan 8.150 nan 0.000 0.443 283 A N -0.461 122.310 122.820 -0.082 0.000 1.933 283 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 283 A C 2.239 179.777 177.584 -0.076 0.000 1.175 283 A CA 1.727 53.726 52.037 -0.064 0.000 0.628 283 A CB -0.474 18.492 19.000 -0.057 0.000 0.814 283 A HN 0.556 nan 8.150 nan 0.000 0.444 284 R N -0.383 120.059 120.500 -0.097 0.000 2.081 284 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 284 R C 1.894 178.142 176.300 -0.086 0.000 1.131 284 R CA 1.588 57.621 56.100 -0.112 0.000 0.960 284 R CB -0.369 29.865 30.300 -0.109 0.000 0.856 284 R HN 0.546 nan 8.270 nan 0.000 0.436 285 I N 0.624 121.149 120.570 -0.076 0.000 2.226 285 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 285 I C 2.045 178.140 176.117 -0.037 0.000 1.100 285 I CA 0.860 62.124 61.300 -0.060 0.000 1.374 285 I CB -0.156 37.799 38.000 -0.075 0.000 1.057 285 I HN 0.220 nan 8.210 nan 0.000 0.413 286 I N 0.898 121.449 120.570 -0.031 0.000 2.179 286 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 286 I C 2.853 178.994 176.117 0.041 0.000 1.088 286 I CA 1.738 63.039 61.300 0.002 0.000 1.357 286 I CB -1.503 36.499 38.000 0.003 0.000 1.051 286 I HN 0.185 nan 8.210 nan 0.000 0.409 287 A N 0.572 123.410 122.820 0.030 0.000 1.883 287 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 287 A C 2.209 179.833 177.584 0.065 0.000 1.186 287 A CA 1.698 53.778 52.037 0.072 0.000 0.624 287 A CB -0.711 18.175 19.000 -0.191 0.000 0.822 287 A HN 0.492 nan 8.150 nan 0.000 0.444 288 E N -0.920 119.275 120.200 -0.008 0.000 2.268 288 E HA -0.053 4.297 4.350 -0.000 0.000 0.195 288 E C 1.772 178.385 176.600 0.022 0.000 0.995 288 E CA 0.538 56.937 56.400 -0.001 0.000 0.836 288 E CB -0.217 29.464 29.700 -0.031 0.000 0.763 288 E HN 0.615 nan 8.360 nan 0.000 0.491 289 G N 0.473 109.288 108.800 0.025 0.000 2.985 289 G HA2 0.056 4.016 3.960 -0.000 0.000 0.209 289 G HA3 0.056 4.016 3.960 -0.000 0.000 0.209 289 G C 0.720 175.645 174.900 0.041 0.000 1.165 289 G CA -0.280 44.834 45.100 0.025 0.000 0.776 289 G HN 0.004 nan 8.290 nan 0.000 0.541 290 L N 0.000 121.266 121.223 0.072 0.000 2.949 290 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 290 L CA 0.000 54.887 54.840 0.078 0.000 0.813 290 L CB 0.000 42.148 42.059 0.149 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502