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 1x12_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKVLVTGFEP FGGEKINPTE RIAKDLDGIK IGDAQVFGRV LPVVFGKAKE DATA SEQUENCE VLEKTLEEIK PDIAIHVGLA PGRSAISIER IAVNAIDARI PDNEGKKIED DATA SEQUENCE EPIVPGAPTA YFSTLPIKKI MKKLHERGIP AYISNSAGLY LSNYVMYLSL DATA SEQUENCE HHSATKGYPK MSGFIHVPYI PEQIIDKIGK GQVPPSMSYE MDLEAVKVAI DATA SEQUENCE EVALEELL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 K N 3.217 123.649 120.400 0.054 0.000 2.324 2 K HA 0.908 5.228 4.320 -0.000 0.000 0.253 2 K C -1.463 175.188 176.600 0.085 0.000 0.932 2 K CA -1.060 55.303 56.287 0.127 0.000 0.799 2 K CB 2.779 35.335 32.500 0.093 0.000 1.154 2 K HN 0.475 nan 8.250 nan 0.000 0.425 3 V N 3.488 123.493 119.914 0.152 0.000 2.540 3 V HA 0.355 4.475 4.120 -0.000 0.000 0.302 3 V C -1.034 175.130 176.094 0.116 0.000 1.035 3 V CA -0.986 61.358 62.300 0.074 0.000 0.873 3 V CB 1.646 33.486 31.823 0.028 0.000 0.992 3 V HN 0.560 nan 8.190 nan 0.000 0.428 4 L N 6.559 127.779 121.223 -0.004 0.000 2.296 4 L HA 0.782 5.121 4.340 -0.000 0.000 0.286 4 L C -0.675 176.119 176.870 -0.128 0.000 1.023 4 L CA 0.074 54.896 54.840 -0.029 0.000 0.812 4 L CB 1.698 43.699 42.059 -0.096 0.000 1.223 4 L HN 0.438 nan 8.230 nan 0.000 0.421 5 V N 3.853 123.712 119.914 -0.090 0.000 2.495 5 V HA 0.706 4.826 4.120 -0.000 0.000 0.298 5 V C 0.068 176.082 176.094 -0.133 0.000 1.031 5 V CA -0.200 62.008 62.300 -0.155 0.000 0.871 5 V CB 1.976 33.736 31.823 -0.104 0.000 0.988 5 V HN 0.925 nan 8.190 nan 0.000 0.432 6 T N 1.370 115.814 114.554 -0.183 0.000 2.924 6 T HA 0.911 5.261 4.350 -0.000 0.000 0.291 6 T C -0.067 174.508 174.700 -0.208 0.000 1.045 6 T CA -0.357 61.652 62.100 -0.152 0.000 1.015 6 T CB 2.134 70.949 68.868 -0.089 0.000 1.103 6 T HN 0.987 nan 8.240 nan 0.000 0.496 7 G N 0.144 108.819 108.800 -0.207 0.000 2.818 7 G HA2 0.723 4.683 3.960 -0.000 0.000 0.286 7 G HA3 0.723 4.683 3.960 -0.000 0.000 0.286 7 G C -1.831 172.933 174.900 -0.226 0.000 1.364 7 G CA -1.058 43.959 45.100 -0.140 0.000 0.938 7 G HN 0.639 nan 8.290 nan 0.000 0.490 8 F N 0.028 120.035 119.950 0.096 0.000 2.538 8 F HA 0.410 4.937 4.527 -0.000 0.000 0.325 8 F C 0.845 176.725 175.800 0.134 0.000 1.066 8 F CA -0.794 57.267 58.000 0.100 0.000 0.946 8 F CB 2.178 41.238 39.000 0.101 0.000 1.199 8 F HN 0.680 nan 8.300 nan 0.000 0.473 9 E N 1.831 122.247 120.200 0.360 0.000 2.376 9 E HA 0.355 4.705 4.350 -0.000 0.000 0.254 9 E C -2.736 174.059 176.600 0.324 0.000 1.213 9 E CA -1.913 54.640 56.400 0.256 0.000 0.945 9 E CB -0.018 29.794 29.700 0.186 0.000 1.057 9 E HN 0.142 nan 8.360 nan 0.000 0.479 10 P HA 0.090 nan 4.420 nan 0.000 0.269 10 P C -1.069 176.410 177.300 0.298 0.000 1.215 10 P CA 0.202 63.429 63.100 0.212 0.000 0.780 10 P CB 0.138 31.900 31.700 0.104 0.000 0.898 11 F N -2.731 117.268 119.950 0.082 0.000 2.741 11 F HA 0.645 5.172 4.527 -0.000 0.000 0.313 11 F C 0.706 176.550 175.800 0.074 0.000 1.153 11 F CA -0.549 57.494 58.000 0.072 0.000 0.931 11 F CB 0.466 39.510 39.000 0.073 0.000 1.335 11 F HN 0.541 nan 8.300 nan 0.000 0.460 12 G N 0.216 109.093 108.800 0.129 0.000 2.203 12 G HA2 0.223 4.183 3.960 -0.000 0.000 0.263 12 G HA3 0.223 4.183 3.960 -0.000 0.000 0.263 12 G C 1.282 176.143 174.900 -0.066 0.000 1.012 12 G CA 1.184 46.281 45.100 -0.005 0.000 0.749 12 G HN 2.761 nan 8.290 nan 0.000 0.512 13 G N -1.734 107.046 108.800 -0.033 0.000 2.217 13 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.246 13 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.246 13 G C 0.241 175.110 174.900 -0.052 0.000 0.990 13 G CA 0.742 45.824 45.100 -0.030 0.000 0.627 13 G HN 0.926 nan 8.290 nan 0.000 0.522 14 E N 0.488 120.626 120.200 -0.104 0.000 2.392 14 E HA 0.351 4.701 4.350 -0.000 0.000 0.264 14 E C 1.169 177.744 176.600 -0.041 0.000 1.024 14 E CA -0.069 56.279 56.400 -0.087 0.000 0.903 14 E CB 0.887 30.504 29.700 -0.137 0.000 0.963 14 E HN 0.238 nan 8.360 nan 0.000 0.432 15 K N 1.181 121.567 120.400 -0.024 0.000 2.228 15 K HA 0.086 4.406 4.320 -0.000 0.000 0.202 15 K C 1.006 177.613 176.600 0.012 0.000 1.051 15 K CA 0.661 56.945 56.287 -0.004 0.000 0.960 15 K CB -0.105 32.389 32.500 -0.009 0.000 0.743 15 K HN 0.549 nan 8.250 nan 0.000 0.458 16 I N -3.598 116.982 120.570 0.017 0.000 3.074 16 I HA 0.485 4.655 4.170 -0.000 0.000 0.310 16 I C -1.366 174.797 176.117 0.077 0.000 1.153 16 I CA -1.160 60.167 61.300 0.044 0.000 0.993 16 I CB 2.338 40.357 38.000 0.032 0.000 1.237 16 I HN -0.277 nan 8.210 nan 0.000 0.443 17 N N 3.669 122.442 118.700 0.122 0.000 2.519 17 N HA 0.405 5.145 4.740 -0.000 0.000 0.286 17 N C -2.201 173.419 175.510 0.184 0.000 1.079 17 N CA -2.115 51.050 53.050 0.192 0.000 0.878 17 N CB 2.541 41.200 38.487 0.287 0.000 1.375 17 N HN 0.464 nan 8.380 nan 0.000 0.514 18 P HA -0.142 nan 4.420 nan 0.000 0.219 18 P C 1.060 178.520 177.300 0.268 0.000 1.146 18 P CA 1.415 64.655 63.100 0.233 0.000 0.808 18 P CB 0.054 31.929 31.700 0.291 0.000 0.779 19 T N -2.751 111.947 114.554 0.239 0.000 2.995 19 T HA -0.122 4.228 4.350 -0.000 0.000 0.269 19 T C 1.886 176.677 174.700 0.152 0.000 1.091 19 T CA 0.959 63.175 62.100 0.193 0.000 1.128 19 T CB -0.679 68.308 68.868 0.198 0.000 0.891 19 T HN 0.238 nan 8.240 nan 0.000 0.492 20 E N 1.262 121.557 120.200 0.158 0.000 2.072 20 E HA -0.170 4.179 4.350 -0.000 0.000 0.191 20 E C 2.494 179.145 176.600 0.085 0.000 0.985 20 E CA 0.761 57.227 56.400 0.109 0.000 0.801 20 E CB -0.156 29.611 29.700 0.111 0.000 0.750 20 E HN 0.555 nan 8.360 nan 0.000 0.452 21 R N 0.344 120.898 120.500 0.090 0.000 2.092 21 R HA -0.072 4.268 4.340 -0.000 0.000 0.231 21 R C 2.357 178.767 176.300 0.183 0.000 1.119 21 R CA 1.274 57.408 56.100 0.056 0.000 0.970 21 R CB -0.208 30.005 30.300 -0.145 0.000 0.864 21 R HN 0.268 nan 8.270 nan 0.000 0.440 22 I N 0.722 121.460 120.570 0.280 0.000 2.163 22 I HA -0.286 3.883 4.170 -0.000 0.000 0.243 22 I C 2.533 178.704 176.117 0.090 0.000 1.085 22 I CA 1.416 62.844 61.300 0.213 0.000 1.347 22 I CB -0.464 37.605 38.000 0.116 0.000 1.044 22 I HN 0.322 nan 8.210 nan 0.000 0.408 23 A N 0.860 123.713 122.820 0.055 0.000 1.883 23 A HA -0.243 4.076 4.320 -0.000 0.000 0.217 23 A C 2.318 179.915 177.584 0.021 0.000 1.186 23 A CA 1.807 53.852 52.037 0.013 0.000 0.624 23 A CB -0.499 18.498 19.000 -0.006 0.000 0.822 23 A HN 0.342 nan 8.150 nan 0.000 0.444 24 K N -0.662 119.758 120.400 0.035 0.000 2.097 24 K HA -0.127 4.192 4.320 -0.000 0.000 0.205 24 K C 1.449 178.065 176.600 0.026 0.000 1.050 24 K CA 1.360 57.662 56.287 0.025 0.000 0.938 24 K CB -0.223 32.290 32.500 0.022 0.000 0.718 24 K HN 0.358 nan 8.250 nan 0.000 0.442 25 D N 0.841 121.274 120.400 0.056 0.000 2.178 25 D HA -0.079 4.561 4.640 -0.000 0.000 0.202 25 D C 1.668 177.983 176.300 0.025 0.000 0.974 25 D CA 0.940 54.976 54.000 0.061 0.000 0.841 25 D CB 0.095 40.980 40.800 0.141 0.000 0.953 25 D HN 0.134 nan 8.370 nan 0.000 0.478 26 L N 0.064 121.295 121.223 0.013 0.000 2.529 26 L HA 0.066 4.405 4.340 -0.000 0.000 0.223 26 L C 0.522 177.367 176.870 -0.042 0.000 1.113 26 L CA -0.205 54.624 54.840 -0.018 0.000 0.861 26 L CB 0.048 42.092 42.059 -0.025 0.000 1.012 26 L HN -0.156 nan 8.230 nan 0.000 0.461 27 D N 0.474 120.853 120.400 -0.034 0.000 2.450 27 D HA 0.255 4.895 4.640 -0.000 0.000 0.247 27 D C 1.228 177.463 176.300 -0.108 0.000 1.162 27 D CA 1.367 55.331 54.000 -0.061 0.000 0.879 27 D CB 0.906 41.690 40.800 -0.027 0.000 1.163 27 D HN 0.267 nan 8.370 nan 0.000 0.472 28 G N 3.007 111.684 108.800 -0.204 0.000 2.225 28 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.254 28 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.254 28 G C 0.757 175.551 174.900 -0.177 0.000 0.988 28 G CA 0.343 45.310 45.100 -0.222 0.000 0.625 28 G HN 0.815 nan 8.290 nan 0.000 0.527 29 I N -1.588 118.900 120.570 -0.136 0.000 3.079 29 I HA 0.752 4.922 4.170 -0.000 0.000 0.295 29 I C 0.081 176.132 176.117 -0.110 0.000 1.094 29 I CA -0.604 60.637 61.300 -0.099 0.000 1.295 29 I CB 0.804 38.764 38.000 -0.067 0.000 1.443 29 I HN -0.006 nan 8.210 nan 0.000 0.607 30 K N 4.205 124.557 120.400 -0.080 0.000 2.427 30 K HA 0.602 4.922 4.320 -0.000 0.000 0.252 30 K C -1.330 175.241 176.600 -0.047 0.000 0.931 30 K CA -0.594 55.652 56.287 -0.068 0.000 0.793 30 K CB 2.566 35.028 32.500 -0.064 0.000 1.211 30 K HN 0.554 nan 8.250 nan 0.000 0.426 31 I N 2.968 123.514 120.570 -0.039 0.000 2.405 31 I HA 0.246 4.416 4.170 -0.000 0.000 0.280 31 I C 0.732 176.834 176.117 -0.025 0.000 1.027 31 I CA 0.025 61.306 61.300 -0.031 0.000 1.161 31 I CB 0.994 38.976 38.000 -0.030 0.000 1.300 31 I HN 1.003 nan 8.210 nan 0.000 0.463 32 G N 5.794 114.581 108.800 -0.023 0.000 2.514 32 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.265 32 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.265 32 G C 0.304 175.192 174.900 -0.020 0.000 1.150 32 G CA 0.116 45.204 45.100 -0.019 0.000 0.959 32 G HN 0.565 nan 8.290 nan 0.000 0.556 33 D N 2.061 122.451 120.400 -0.016 0.000 2.368 33 D HA 0.454 5.094 4.640 -0.000 0.000 0.218 33 D C 1.157 177.450 176.300 -0.012 0.000 1.112 33 D CA 0.814 54.805 54.000 -0.015 0.000 0.834 33 D CB 0.273 41.067 40.800 -0.011 0.000 0.953 33 D HN 0.786 nan 8.370 nan 0.000 0.505 34 A N 0.983 123.795 122.820 -0.012 0.000 2.366 34 A HA 0.301 4.621 4.320 -0.000 0.000 0.272 34 A C 0.208 177.783 177.584 -0.014 0.000 1.135 34 A CA -0.289 51.747 52.037 -0.002 0.000 0.804 34 A CB 0.915 19.915 19.000 -0.002 0.000 1.064 34 A HN -0.054 nan 8.150 nan 0.000 0.499 35 Q N 1.892 121.697 119.800 0.009 0.000 2.274 35 Q HA 0.516 4.856 4.340 -0.000 0.000 0.256 35 Q C -1.033 174.942 176.000 -0.042 0.000 0.927 35 Q CA -0.028 55.737 55.803 -0.064 0.000 0.939 35 Q CB 1.266 29.968 28.738 -0.061 0.000 1.201 35 Q HN 0.483 nan 8.270 nan 0.000 0.426 36 V N 5.473 125.283 119.914 -0.173 0.000 2.435 36 V HA 0.519 4.639 4.120 -0.000 0.000 0.290 36 V C -0.755 175.190 176.094 -0.249 0.000 1.030 36 V CA -0.533 61.718 62.300 -0.082 0.000 0.881 36 V CB 0.813 32.595 31.823 -0.069 0.000 0.983 36 V HN 0.648 nan 8.190 nan 0.000 0.445 37 F N 2.053 121.972 119.950 -0.053 0.000 2.482 37 F HA 0.763 5.290 4.527 -0.000 0.000 0.331 37 F C 0.711 176.476 175.800 -0.059 0.000 1.115 37 F CA -0.734 57.236 58.000 -0.049 0.000 0.955 37 F CB 2.076 41.047 39.000 -0.048 0.000 1.136 37 F HN 0.548 nan 8.300 nan 0.000 0.452 38 G N 3.442 112.298 108.800 0.092 0.000 2.478 38 G HA2 0.709 4.668 3.960 -0.000 0.000 0.317 38 G HA3 0.709 4.668 3.960 -0.000 0.000 0.317 38 G C -0.939 173.981 174.900 0.034 0.000 1.259 38 G CA -0.725 44.396 45.100 0.034 0.000 0.933 38 G HN 0.366 nan 8.290 nan 0.000 0.478 39 R N 1.405 121.908 120.500 0.004 0.000 2.686 39 R HA 0.501 4.841 4.340 -0.000 0.000 0.283 39 R C -1.048 175.226 176.300 -0.043 0.000 0.978 39 R CA -0.796 55.300 56.100 -0.007 0.000 0.897 39 R CB 2.273 32.570 30.300 -0.005 0.000 1.192 39 R HN 0.348 nan 8.270 nan 0.000 0.457 40 V N 4.172 124.068 119.914 -0.030 0.000 2.439 40 V HA 0.463 4.583 4.120 -0.000 0.000 0.282 40 V C 0.390 176.450 176.094 -0.057 0.000 1.039 40 V CA -0.697 61.579 62.300 -0.041 0.000 0.913 40 V CB 1.505 33.335 31.823 0.012 0.000 0.983 40 V HN 0.460 nan 8.190 nan 0.000 0.460 41 L N 6.836 127.980 121.223 -0.132 0.000 2.331 41 L HA 0.578 4.918 4.340 -0.000 0.000 0.275 41 L C -2.263 174.670 176.870 0.105 0.000 1.022 41 L CA -1.883 52.901 54.840 -0.094 0.000 0.812 41 L CB 2.373 44.238 42.059 -0.323 0.000 1.257 41 L HN 0.422 nan 8.230 nan 0.000 0.435 42 P HA 0.074 nan 4.420 nan 0.000 0.277 42 P C -0.480 176.911 177.300 0.151 0.000 1.240 42 P CA -0.318 62.861 63.100 0.131 0.000 0.798 42 P CB 1.553 33.291 31.700 0.065 0.000 0.979 43 V N 3.283 123.217 119.914 0.032 0.000 2.056 43 V HA 0.126 4.245 4.120 -0.000 0.000 0.267 43 V C 0.274 176.155 176.094 -0.355 0.000 1.535 43 V CA 0.048 62.182 62.300 -0.277 0.000 1.475 43 V CB -0.156 31.469 31.823 -0.329 0.000 1.441 43 V HN 0.271 nan 8.190 nan 0.000 0.500 44 V N 2.468 122.184 119.914 -0.330 0.000 2.612 44 V HA 0.447 4.567 4.120 -0.000 0.000 0.301 44 V C -0.323 175.570 176.094 -0.335 0.000 1.059 44 V CA -0.884 61.239 62.300 -0.296 0.000 0.886 44 V CB 1.982 33.753 31.823 -0.086 0.000 1.007 44 V HN 0.442 nan 8.190 nan 0.000 0.426 45 F N 3.285 123.054 119.950 -0.302 0.000 2.563 45 F HA 0.475 5.002 4.527 -0.000 0.000 0.363 45 F C 1.634 177.352 175.800 -0.137 0.000 1.123 45 F CA 2.145 59.880 58.000 -0.441 0.000 1.307 45 F CB 0.789 39.500 39.000 -0.481 0.000 1.115 45 F HN 0.850 nan 8.300 nan 0.000 0.592 46 G N 1.993 110.936 108.800 0.239 0.000 5.045 46 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.229 46 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.229 46 G C 1.321 176.331 174.900 0.183 0.000 1.440 46 G CA 0.461 45.697 45.100 0.227 0.000 0.936 46 G HN 0.648 nan 8.290 nan 0.000 0.690 47 K N 1.384 121.853 120.400 0.115 0.000 2.063 47 K HA 0.159 4.479 4.320 -0.000 0.000 0.208 47 K C 2.922 179.585 176.600 0.104 0.000 1.048 47 K CA 2.262 58.601 56.287 0.086 0.000 0.928 47 K CB -0.450 32.082 32.500 0.053 0.000 0.713 47 K HN 0.800 nan 8.250 nan 0.000 0.442 48 A N 1.431 124.334 122.820 0.139 0.000 1.933 48 A HA -0.218 4.101 4.320 -0.000 0.000 0.218 48 A C 2.026 179.713 177.584 0.172 0.000 1.175 48 A CA 1.863 54.003 52.037 0.172 0.000 0.628 48 A CB -0.483 18.663 19.000 0.244 0.000 0.814 48 A HN 0.407 nan 8.150 nan 0.000 0.444 49 K N -0.129 120.419 120.400 0.248 0.000 2.057 49 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 49 K C 1.881 178.514 176.600 0.055 0.000 1.050 49 K CA 1.584 57.929 56.287 0.097 0.000 0.935 49 K CB -0.199 32.377 32.500 0.128 0.000 0.715 49 K HN 0.623 nan 8.250 nan 0.000 0.439 50 E N 0.155 120.402 120.200 0.078 0.000 2.038 50 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 50 E C 2.029 178.646 176.600 0.028 0.000 1.000 50 E CA 1.668 58.099 56.400 0.051 0.000 0.803 50 E CB -0.049 29.684 29.700 0.055 0.000 0.750 50 E HN 0.108 nan 8.360 nan 0.000 0.448 51 V N 1.470 121.401 119.914 0.029 0.000 2.295 51 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 51 V C 2.359 178.442 176.094 -0.017 0.000 1.049 51 V CA 1.550 63.855 62.300 0.009 0.000 1.024 51 V CB -0.497 31.333 31.823 0.012 0.000 0.648 51 V HN 0.219 nan 8.190 nan 0.000 0.447 52 L N 0.314 121.520 121.223 -0.029 0.000 2.012 52 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 52 L C 2.558 179.368 176.870 -0.100 0.000 1.073 52 L CA 1.994 56.790 54.840 -0.073 0.000 0.748 52 L CB -0.842 41.153 42.059 -0.108 0.000 0.891 52 L HN 0.284 nan 8.230 nan 0.000 0.431 53 E N 0.235 120.391 120.200 -0.072 0.000 2.058 53 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 53 E C 2.211 178.786 176.600 -0.042 0.000 0.997 53 E CA 1.640 58.002 56.400 -0.064 0.000 0.801 53 E CB -0.310 29.398 29.700 0.014 0.000 0.746 53 E HN 0.579 nan 8.360 nan 0.000 0.450 54 K N 0.110 120.500 120.400 -0.017 0.000 2.057 54 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 54 K C 2.308 178.892 176.600 -0.027 0.000 1.049 54 K CA 1.663 57.946 56.287 -0.007 0.000 0.931 54 K CB -0.209 32.291 32.500 0.001 0.000 0.714 54 K HN 0.057 nan 8.250 nan 0.000 0.440 55 T N 1.892 116.418 114.554 -0.046 0.000 2.708 55 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 55 T C 1.855 176.502 174.700 -0.089 0.000 1.037 55 T CA 1.015 63.076 62.100 -0.064 0.000 1.146 55 T CB -0.188 68.646 68.868 -0.057 0.000 0.865 55 T HN 0.098 nan 8.240 nan 0.000 0.435 56 L N 0.674 121.831 121.223 -0.111 0.000 2.046 56 L HA -0.111 4.228 4.340 -0.000 0.000 0.208 56 L C 2.802 179.711 176.870 0.066 0.000 1.077 56 L CA 1.544 56.317 54.840 -0.111 0.000 0.747 56 L CB -0.490 41.300 42.059 -0.448 0.000 0.896 56 L HN 0.365 nan 8.230 nan 0.000 0.432 57 E N 0.164 120.401 120.200 0.062 0.000 2.106 57 E HA -0.256 4.093 4.350 -0.000 0.000 0.192 57 E C 2.089 178.696 176.600 0.011 0.000 0.984 57 E CA 1.020 57.502 56.400 0.136 0.000 0.806 57 E CB 0.103 29.873 29.700 0.116 0.000 0.750 57 E HN 0.437 nan 8.360 nan 0.000 0.458 58 E N 0.348 120.526 120.200 -0.037 0.000 2.028 58 E HA -0.177 4.172 4.350 -0.000 0.000 0.191 58 E C 2.075 178.580 176.600 -0.157 0.000 0.988 58 E CA 1.361 57.715 56.400 -0.078 0.000 0.799 58 E CB -0.026 29.633 29.700 -0.069 0.000 0.755 58 E HN 0.373 nan 8.360 nan 0.000 0.447 59 I N 0.196 120.626 120.570 -0.233 0.000 2.585 59 I HA -0.075 4.095 4.170 -0.000 0.000 0.254 59 I C 0.431 176.335 176.117 -0.354 0.000 1.129 59 I CA 0.327 61.374 61.300 -0.422 0.000 1.455 59 I CB 0.051 37.662 38.000 -0.649 0.000 1.111 59 I HN 0.001 nan 8.210 nan 0.000 0.433 60 K N 0.902 121.153 120.400 -0.248 0.000 3.419 60 K HA -0.139 4.181 4.320 -0.000 0.000 0.272 60 K C -2.297 174.153 176.600 -0.249 0.000 0.973 60 K CA -0.193 55.870 56.287 -0.374 0.000 0.749 60 K CB -1.602 30.518 32.500 -0.634 0.000 1.403 60 K HN 0.305 nan 8.250 nan 0.000 0.456 61 P HA -0.005 nan 4.420 nan 0.000 0.272 61 P C -0.013 177.288 177.300 0.002 0.000 1.223 61 P CA 0.035 63.085 63.100 -0.083 0.000 0.784 61 P CB 0.680 32.329 31.700 -0.085 0.000 0.923 62 D N 0.827 121.222 120.400 -0.009 0.000 2.271 62 D HA 0.115 4.754 4.640 -0.000 0.000 0.206 62 D C 0.687 176.993 176.300 0.010 0.000 0.967 62 D CA 1.177 55.185 54.000 0.012 0.000 0.867 62 D CB 0.456 41.256 40.800 -0.000 0.000 0.960 62 D HN 0.370 nan 8.370 nan 0.000 0.509 63 I N 0.470 121.034 120.570 -0.011 0.000 2.533 63 I HA 0.409 4.579 4.170 -0.000 0.000 0.290 63 I C -0.944 175.127 176.117 -0.077 0.000 1.056 63 I CA -0.867 60.412 61.300 -0.035 0.000 1.057 63 I CB 2.456 40.434 38.000 -0.036 0.000 1.240 63 I HN -0.247 nan 8.210 nan 0.000 0.423 64 A N 7.597 130.345 122.820 -0.120 0.000 2.319 64 A HA 0.838 5.158 4.320 -0.000 0.000 0.310 64 A C -0.848 176.506 177.584 -0.385 0.000 1.152 64 A CA -0.365 51.512 52.037 -0.266 0.000 0.783 64 A CB 0.761 19.632 19.000 -0.215 0.000 1.184 64 A HN 0.668 nan 8.150 nan 0.000 0.474 65 I N 4.362 124.647 120.570 -0.474 0.000 2.420 65 I HA 0.260 4.430 4.170 -0.000 0.000 0.282 65 I C -0.686 175.085 176.117 -0.577 0.000 1.019 65 I CA -0.497 60.553 61.300 -0.416 0.000 1.130 65 I CB 1.149 39.002 38.000 -0.244 0.000 1.262 65 I HN 0.631 nan 8.210 nan 0.000 0.454 66 H N 5.753 124.623 119.070 -0.332 0.000 2.562 66 H HA 0.468 5.024 4.556 -0.000 0.000 0.314 66 H C -0.445 174.217 175.328 -1.110 0.000 1.079 66 H CA -0.444 55.277 56.048 -0.545 0.000 1.349 66 H CB 2.014 31.591 29.762 -0.307 0.000 1.432 66 H HN 0.191 nan 8.280 nan 0.000 0.479 67 V N 2.143 121.625 119.914 -0.721 0.000 2.628 67 V HA 0.730 4.850 4.120 -0.000 0.000 0.306 67 V C 0.668 176.601 176.094 -0.269 0.000 1.045 67 V CA -0.755 61.165 62.300 -0.634 0.000 0.905 67 V CB 2.031 33.699 31.823 -0.259 0.000 0.997 67 V HN 0.963 nan 8.190 nan 0.000 0.436 68 G N 1.891 110.698 108.800 0.013 0.000 2.695 68 G HA2 0.618 4.578 3.960 -0.000 0.000 0.290 68 G HA3 0.618 4.578 3.960 -0.000 0.000 0.290 68 G C -1.985 173.230 174.900 0.524 0.000 1.410 68 G CA -0.841 44.579 45.100 0.532 0.000 0.844 68 G HN 0.669 nan 8.290 nan 0.000 0.478 69 L N 0.914 122.460 121.223 0.539 0.000 2.292 69 L HA 0.781 5.121 4.340 -0.000 0.000 0.284 69 L C 0.412 177.509 176.870 0.379 0.000 1.065 69 L CA -0.473 54.613 54.840 0.411 0.000 0.806 69 L CB 1.368 43.639 42.059 0.354 0.000 1.175 69 L HN 0.785 nan 8.230 nan 0.000 0.431 70 A N 6.422 129.335 122.820 0.155 0.000 2.664 70 A HA 0.654 4.973 4.320 -0.000 0.000 0.338 70 A C -2.529 174.929 177.584 -0.210 0.000 1.280 70 A CA -1.450 50.539 52.037 -0.081 0.000 0.809 70 A CB -0.292 18.583 19.000 -0.208 0.000 1.114 70 A HN 0.621 nan 8.150 nan 0.000 0.479 71 P HA 0.230 nan 4.420 nan 0.000 0.261 71 P C 1.254 178.389 177.300 -0.275 0.000 1.183 71 P CA 2.205 64.887 63.100 -0.697 0.000 0.761 71 P CB 0.773 32.192 31.700 -0.467 0.000 0.785 72 G N 2.719 111.425 108.800 -0.157 0.000 2.284 72 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.230 72 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.230 72 G C 0.309 175.231 174.900 0.037 0.000 1.021 72 G CA -0.486 44.630 45.100 0.025 0.000 0.619 72 G HN 0.536 nan 8.290 nan 0.000 0.510 73 R N 1.003 121.513 120.500 0.016 0.000 2.543 73 R HA 0.434 4.774 4.340 -0.000 0.000 0.277 73 R C 1.674 178.045 176.300 0.119 0.000 1.074 73 R CA 0.568 56.723 56.100 0.093 0.000 1.076 73 R CB 0.816 31.186 30.300 0.116 0.000 0.993 73 R HN 0.478 nan 8.270 nan 0.000 0.459 74 S N 0.127 115.915 115.700 0.147 0.000 2.535 74 S HA 0.245 4.715 4.470 -0.000 0.000 0.214 74 S C 0.493 175.188 174.600 0.159 0.000 0.980 74 S CA 0.010 58.288 58.200 0.129 0.000 0.907 74 S CB 0.616 63.865 63.200 0.082 0.000 0.790 74 S HN 0.668 nan 8.310 nan 0.000 0.510 75 A N 0.762 123.727 122.820 0.242 0.000 2.588 75 A HA 0.663 4.982 4.320 -0.000 0.000 0.290 75 A C -0.875 176.822 177.584 0.188 0.000 1.136 75 A CA -0.889 51.286 52.037 0.231 0.000 0.681 75 A CB 0.371 19.548 19.000 0.295 0.000 1.282 75 A HN 0.179 nan 8.150 nan 0.000 0.421 76 I N 2.247 122.888 120.570 0.117 0.000 2.683 76 I HA 0.234 4.404 4.170 -0.000 0.000 0.286 76 I C 0.687 176.728 176.117 -0.127 0.000 1.175 76 I CA 0.803 62.123 61.300 0.033 0.000 1.429 76 I CB 0.159 38.177 38.000 0.030 0.000 1.371 76 I HN 0.673 nan 8.210 nan 0.000 0.569 77 S N 6.888 122.477 115.700 -0.186 0.000 2.532 77 S HA 0.732 5.202 4.470 -0.000 0.000 0.299 77 S C -0.664 173.855 174.600 -0.136 0.000 1.105 77 S CA -0.869 57.058 58.200 -0.455 0.000 1.018 77 S CB 1.846 64.679 63.200 -0.611 0.000 1.021 77 S HN 0.370 nan 8.310 nan 0.000 0.483 78 I N 2.671 123.159 120.570 -0.137 0.000 2.330 78 I HA 0.302 4.472 4.170 -0.000 0.000 0.289 78 I C -0.031 176.117 176.117 0.052 0.000 1.001 78 I CA -0.626 60.670 61.300 -0.007 0.000 1.193 78 I CB 1.178 39.163 38.000 -0.025 0.000 1.345 78 I HN 0.575 nan 8.210 nan 0.000 0.461 79 E N 6.169 126.458 120.200 0.149 0.000 2.324 79 E HA 0.058 4.408 4.350 -0.000 0.000 0.271 79 E C 0.727 177.425 176.600 0.162 0.000 1.028 79 E CA -0.005 56.502 56.400 0.178 0.000 0.890 79 E CB 1.358 31.204 29.700 0.243 0.000 1.004 79 E HN 0.520 nan 8.360 nan 0.000 0.431 80 R N 3.379 123.976 120.500 0.161 0.000 2.140 80 R HA 0.179 4.519 4.340 -0.000 0.000 0.213 80 R C 0.601 177.083 176.300 0.302 0.000 1.059 80 R CA 0.519 56.728 56.100 0.182 0.000 1.000 80 R CB 0.468 30.857 30.300 0.149 0.000 0.910 80 R HN 0.586 nan 8.270 nan 0.000 0.455 81 I N 0.175 120.908 120.570 0.271 0.000 2.722 81 I HA 0.445 4.615 4.170 -0.000 0.000 0.295 81 I C -1.774 174.462 176.117 0.198 0.000 1.161 81 I CA -0.992 60.472 61.300 0.272 0.000 1.032 81 I CB 2.241 40.395 38.000 0.256 0.000 1.244 81 I HN 0.071 nan 8.210 nan 0.000 0.421 82 A N 6.755 129.704 122.820 0.216 0.000 2.304 82 A HA 0.759 5.079 4.320 -0.000 0.000 0.323 82 A C -1.248 176.512 177.584 0.294 0.000 1.195 82 A CA -0.459 51.733 52.037 0.259 0.000 0.826 82 A CB 1.378 20.570 19.000 0.320 0.000 1.184 82 A HN 0.430 nan 8.150 nan 0.000 0.496 83 V N 2.481 122.508 119.914 0.187 0.000 2.513 83 V HA 0.243 4.362 4.120 -0.000 0.000 0.299 83 V C 0.410 176.378 176.094 -0.209 0.000 1.035 83 V CA -0.842 61.482 62.300 0.040 0.000 0.889 83 V CB 1.728 33.548 31.823 -0.005 0.000 0.988 83 V HN 0.900 nan 8.190 nan 0.000 0.440 84 N N 3.447 121.886 118.700 -0.435 0.000 3.103 84 N HA 0.427 5.167 4.740 -0.000 0.000 0.305 84 N C -0.399 174.868 175.510 -0.404 0.000 1.232 84 N CA 0.341 52.891 53.050 -0.833 0.000 1.190 84 N CB -0.091 37.988 38.487 -0.680 0.000 1.461 84 N HN 0.924 nan 8.380 nan 0.000 0.538 85 A N 1.404 124.057 122.820 -0.280 0.000 2.594 85 A HA 0.616 4.936 4.320 -0.000 0.000 0.296 85 A C -1.255 176.276 177.584 -0.089 0.000 1.061 85 A CA -0.671 51.271 52.037 -0.158 0.000 0.689 85 A CB 0.957 19.888 19.000 -0.115 0.000 1.280 85 A HN 0.269 nan 8.150 nan 0.000 0.406 86 I N 1.411 121.919 120.570 -0.104 0.000 2.447 86 I HA 0.494 4.664 4.170 -0.000 0.000 0.287 86 I C -1.215 174.829 176.117 -0.121 0.000 1.023 86 I CA -0.233 60.993 61.300 -0.123 0.000 1.083 86 I CB 2.214 40.024 38.000 -0.317 0.000 1.245 86 I HN 0.614 nan 8.210 nan 0.000 0.434 87 D N 5.651 126.022 120.400 -0.049 0.000 2.527 87 D HA 0.354 4.993 4.640 -0.000 0.000 0.242 87 D C -0.474 175.844 176.300 0.029 0.000 1.285 87 D CA -0.169 53.811 54.000 -0.035 0.000 0.886 87 D CB 1.268 42.050 40.800 -0.030 0.000 1.402 87 D HN 0.573 nan 8.370 nan 0.000 0.528 88 A N 2.595 125.455 122.820 0.067 0.000 2.454 88 A HA 0.259 4.579 4.320 -0.000 0.000 0.260 88 A C 1.463 179.067 177.584 0.033 0.000 1.106 88 A CA -0.248 51.891 52.037 0.169 0.000 0.780 88 A CB 0.616 19.839 19.000 0.373 0.000 1.044 88 A HN 0.546 nan 8.150 nan 0.000 0.498 89 R N 1.745 122.212 120.500 -0.055 0.000 2.153 89 R HA 0.072 4.411 4.340 -0.000 0.000 0.218 89 R C 0.416 176.670 176.300 -0.078 0.000 1.072 89 R CA 1.311 57.366 56.100 -0.075 0.000 0.990 89 R CB -0.221 30.015 30.300 -0.108 0.000 0.889 89 R HN 0.864 nan 8.270 nan 0.000 0.452 90 I N -2.397 118.095 120.570 -0.130 0.000 2.934 90 I HA 0.586 4.756 4.170 -0.000 0.000 0.306 90 I C -2.781 173.383 176.117 0.079 0.000 1.110 90 I CA -3.157 58.104 61.300 -0.064 0.000 1.019 90 I CB 2.536 40.464 38.000 -0.120 0.000 1.227 90 I HN -0.207 nan 8.210 nan 0.000 0.434 91 P HA 0.150 nan 4.420 nan 0.000 0.276 91 P C -1.169 176.309 177.300 0.296 0.000 1.252 91 P CA -0.022 63.205 63.100 0.212 0.000 0.802 91 P CB 0.709 32.485 31.700 0.126 0.000 1.035 92 D N -0.255 120.294 120.400 0.249 0.000 2.414 92 D HA -0.009 4.631 4.640 -0.000 0.000 0.259 92 D C 0.752 177.095 176.300 0.072 0.000 1.269 92 D CA -0.328 53.705 54.000 0.055 0.000 1.028 92 D CB -0.754 39.905 40.800 -0.235 0.000 1.093 92 D HN 0.323 nan 8.370 nan 0.000 0.545 93 N N -1.017 117.691 118.700 0.014 0.000 2.585 93 N HA -0.100 4.640 4.740 -0.000 0.000 0.188 93 N C 0.276 175.814 175.510 0.048 0.000 1.102 93 N CA 0.427 53.511 53.050 0.057 0.000 0.920 93 N CB 0.114 38.633 38.487 0.053 0.000 0.963 93 N HN 0.453 nan 8.380 nan 0.000 0.447 94 E N -0.575 119.648 120.200 0.039 0.000 2.558 94 E HA 0.137 4.487 4.350 -0.000 0.000 0.205 94 E C 0.713 177.345 176.600 0.053 0.000 1.006 94 E CA -0.209 56.217 56.400 0.043 0.000 0.961 94 E CB 0.885 30.606 29.700 0.035 0.000 1.044 94 E HN 0.317 nan 8.360 nan 0.000 0.465 95 G N 2.492 111.332 108.800 0.067 0.000 2.162 95 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.260 95 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.260 95 G C 0.079 175.026 174.900 0.078 0.000 0.976 95 G CA 0.086 45.227 45.100 0.069 0.000 0.655 95 G HN 0.159 nan 8.290 nan 0.000 0.533 96 K N 0.433 120.895 120.400 0.102 0.000 2.248 96 K HA 0.402 4.722 4.320 -0.000 0.000 0.281 96 K C 0.042 176.735 176.600 0.156 0.000 1.054 96 K CA -0.414 55.938 56.287 0.107 0.000 0.903 96 K CB 1.409 33.979 32.500 0.116 0.000 1.077 96 K HN 0.167 nan 8.250 nan 0.000 0.474 97 K N 5.582 126.031 120.400 0.081 0.000 2.484 97 K HA 0.246 4.566 4.320 -0.000 0.000 0.226 97 K C -0.638 175.942 176.600 -0.033 0.000 1.031 97 K CA -0.372 55.960 56.287 0.076 0.000 1.026 97 K CB 0.298 32.834 32.500 0.060 0.000 1.412 97 K HN 0.555 nan 8.250 nan 0.000 0.492 98 I N 3.226 123.698 120.570 -0.163 0.000 2.496 98 I HA 0.069 4.239 4.170 -0.000 0.000 0.285 98 I C 0.093 176.089 176.117 -0.201 0.000 1.080 98 I CA 0.166 61.300 61.300 -0.276 0.000 1.404 98 I CB 0.893 38.541 38.000 -0.587 0.000 1.403 98 I HN 0.474 nan 8.210 nan 0.000 0.539 99 E N 5.210 125.325 120.200 -0.141 0.000 2.248 99 E HA 0.207 4.557 4.350 -0.000 0.000 0.267 99 E C -1.221 175.320 176.600 -0.098 0.000 0.877 99 E CA -0.861 55.480 56.400 -0.099 0.000 0.759 99 E CB 1.454 31.117 29.700 -0.063 0.000 1.182 99 E HN 0.471 nan 8.360 nan 0.000 0.418 100 D N 2.686 123.034 120.400 -0.087 0.000 2.980 100 D HA -0.220 4.420 4.640 -0.000 0.000 0.218 100 D C -0.542 175.703 176.300 -0.092 0.000 1.225 100 D CA 1.377 55.329 54.000 -0.080 0.000 0.804 100 D CB -0.442 40.322 40.800 -0.061 0.000 0.906 100 D HN 0.514 nan 8.370 nan 0.000 0.396 101 E N 0.613 120.744 120.200 -0.114 0.000 2.321 101 E HA 0.383 4.733 4.350 -0.000 0.000 0.278 101 E C -2.757 173.768 176.600 -0.124 0.000 0.902 101 E CA -1.847 54.482 56.400 -0.117 0.000 0.758 101 E CB 2.583 32.197 29.700 -0.143 0.000 1.213 101 E HN -0.129 nan 8.360 nan 0.000 0.426 102 P HA 0.142 nan 4.420 nan 0.000 0.274 102 P C 0.437 177.658 177.300 -0.132 0.000 1.237 102 P CA -0.061 62.952 63.100 -0.144 0.000 0.793 102 P CB 1.282 32.906 31.700 -0.127 0.000 0.977 103 I N 0.299 120.750 120.570 -0.198 0.000 2.339 103 I HA -0.039 4.131 4.170 -0.000 0.000 0.245 103 I C 0.660 176.727 176.117 -0.084 0.000 1.096 103 I CA 1.201 62.435 61.300 -0.109 0.000 1.408 103 I CB 0.098 37.965 38.000 -0.222 0.000 1.092 103 I HN 0.034 nan 8.210 nan 0.000 0.423 104 V N 2.285 122.112 119.914 -0.144 0.000 2.398 104 V HA 0.296 4.416 4.120 -0.000 0.000 0.282 104 V C -2.484 173.559 176.094 -0.084 0.000 1.014 104 V CA -1.534 60.712 62.300 -0.090 0.000 0.838 104 V CB 1.063 32.796 31.823 -0.150 0.000 1.018 104 V HN -0.019 nan 8.190 nan 0.000 0.432 105 P HA 0.202 nan 4.420 nan 0.000 0.262 105 P C 1.139 178.424 177.300 -0.026 0.000 1.182 105 P CA 1.628 64.701 63.100 -0.044 0.000 0.761 105 P CB 0.688 32.370 31.700 -0.029 0.000 0.795 106 G N 1.760 110.543 108.800 -0.028 0.000 2.234 106 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.260 106 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.260 106 G C 0.528 175.431 174.900 0.006 0.000 0.987 106 G CA 0.118 45.213 45.100 -0.009 0.000 0.625 106 G HN 0.858 nan 8.290 nan 0.000 0.532 107 A N 0.736 123.559 122.820 0.005 0.000 2.296 107 A HA 0.731 5.051 4.320 -0.000 0.000 0.264 107 A C -1.451 176.141 177.584 0.013 0.000 1.097 107 A CA -0.622 51.446 52.037 0.052 0.000 0.811 107 A CB 0.044 19.054 19.000 0.017 0.000 1.072 107 A HN 0.213 nan 8.150 nan 0.000 0.495 108 P HA 0.075 nan 4.420 nan 0.000 0.266 108 P C 0.763 177.987 177.300 -0.127 0.000 1.193 108 P CA 0.328 63.323 63.100 -0.175 0.000 0.770 108 P CB 0.328 31.743 31.700 -0.474 0.000 0.836 109 T N 0.296 114.766 114.554 -0.140 0.000 2.849 109 T HA 0.065 4.414 4.350 -0.000 0.000 0.270 109 T C 0.719 175.361 174.700 -0.098 0.000 1.066 109 T CA 1.695 63.721 62.100 -0.123 0.000 1.130 109 T CB -0.136 68.665 68.868 -0.112 0.000 0.864 109 T HN 0.667 nan 8.240 nan 0.000 0.481 110 A N -0.603 122.125 122.820 -0.154 0.000 2.601 110 A HA 0.704 5.024 4.320 -0.000 0.000 0.291 110 A C -2.190 175.195 177.584 -0.333 0.000 1.075 110 A CA -0.879 51.099 52.037 -0.099 0.000 0.671 110 A CB 0.970 19.886 19.000 -0.140 0.000 1.277 110 A HN 0.243 nan 8.150 nan 0.000 0.417 111 Y N -0.663 119.609 120.300 -0.046 0.000 2.442 111 Y HA 0.577 5.127 4.550 -0.000 0.000 0.344 111 Y C -0.456 175.414 175.900 -0.050 0.000 0.976 111 Y CA -0.383 57.653 58.100 -0.106 0.000 1.040 111 Y CB 2.152 40.542 38.460 -0.118 0.000 1.228 111 Y HN 0.645 nan 8.280 nan 0.000 0.451 112 F N 1.329 121.403 119.950 0.206 0.000 2.399 112 F HA 0.225 4.752 4.527 -0.000 0.000 0.342 112 F C 0.970 176.840 175.800 0.118 0.000 1.106 112 F CA -0.534 57.547 58.000 0.134 0.000 1.196 112 F CB 1.165 40.223 39.000 0.096 0.000 1.163 112 F HN 0.379 nan 8.300 nan 0.000 0.547 113 S N 0.954 116.848 115.700 0.323 0.000 2.560 113 S HA 0.005 4.475 4.470 -0.000 0.000 0.284 113 S C 0.925 175.609 174.600 0.140 0.000 1.327 113 S CA -0.224 58.089 58.200 0.189 0.000 1.055 113 S CB 0.538 63.832 63.200 0.157 0.000 0.868 113 S HN 0.790 nan 8.310 nan 0.000 0.506 114 T N 3.279 117.886 114.554 0.088 0.000 3.105 114 T HA 0.330 4.680 4.350 -0.000 0.000 0.253 114 T C 0.546 175.263 174.700 0.028 0.000 1.047 114 T CA -0.315 61.819 62.100 0.056 0.000 0.944 114 T CB -0.418 68.472 68.868 0.037 0.000 1.016 114 T HN 0.461 nan 8.240 nan 0.000 0.544 115 L N 2.574 123.814 121.223 0.028 0.000 2.436 115 L HA 0.357 4.697 4.340 -0.000 0.000 0.265 115 L C -1.798 175.072 176.870 -0.001 0.000 1.168 115 L CA -2.427 52.416 54.840 0.005 0.000 0.815 115 L CB 0.519 42.579 42.059 0.001 0.000 1.109 115 L HN -0.045 nan 8.230 nan 0.000 0.462 116 P HA 0.062 nan 4.420 nan 0.000 0.231 116 P C 0.999 178.283 177.300 -0.027 0.000 1.811 116 P CA -0.102 62.986 63.100 -0.020 0.000 1.051 116 P CB -0.241 31.446 31.700 -0.022 0.000 1.951 117 I N -0.643 119.914 120.570 -0.021 0.000 2.194 117 I HA -0.255 3.914 4.170 -0.000 0.000 0.246 117 I C 1.562 177.654 176.117 -0.042 0.000 1.093 117 I CA 1.500 62.785 61.300 -0.025 0.000 1.355 117 I CB -0.747 37.249 38.000 -0.007 0.000 1.046 117 I HN -0.076 nan 8.210 nan 0.000 0.413 118 K N 1.793 122.168 120.400 -0.042 0.000 2.057 118 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 118 K C 2.081 178.643 176.600 -0.064 0.000 1.050 118 K CA 1.485 57.742 56.287 -0.050 0.000 0.935 118 K CB -0.369 32.108 32.500 -0.038 0.000 0.715 118 K HN 0.512 nan 8.250 nan 0.000 0.439 119 K N 0.527 120.896 120.400 -0.051 0.000 2.097 119 K HA -0.004 4.316 4.320 -0.000 0.000 0.205 119 K C 2.271 178.832 176.600 -0.065 0.000 1.050 119 K CA 0.919 57.176 56.287 -0.050 0.000 0.938 119 K CB -0.146 32.333 32.500 -0.035 0.000 0.718 119 K HN 0.066 nan 8.250 nan 0.000 0.442 120 I N 1.155 121.686 120.570 -0.065 0.000 2.179 120 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 120 I C 2.688 178.738 176.117 -0.112 0.000 1.088 120 I CA 1.185 62.443 61.300 -0.071 0.000 1.357 120 I CB -0.187 37.779 38.000 -0.058 0.000 1.051 120 I HN 0.238 nan 8.210 nan 0.000 0.409 121 M N 0.766 120.275 119.600 -0.151 0.000 2.108 121 M HA -0.256 4.224 4.480 -0.000 0.000 0.261 121 M C 2.399 178.406 176.300 -0.488 0.000 1.066 121 M CA 1.821 56.944 55.300 -0.295 0.000 1.107 121 M CB -0.191 32.255 32.600 -0.258 0.000 1.356 121 M HN 0.010 nan 8.290 nan 0.000 0.406 122 K N 0.784 121.012 120.400 -0.287 0.000 2.057 122 K HA -0.229 4.091 4.320 -0.000 0.000 0.207 122 K C 1.921 178.467 176.600 -0.089 0.000 1.049 122 K CA 1.865 58.041 56.287 -0.184 0.000 0.931 122 K CB -0.305 32.149 32.500 -0.076 0.000 0.714 122 K HN 0.228 nan 8.250 nan 0.000 0.440 123 K N 1.075 121.431 120.400 -0.073 0.000 2.097 123 K HA -0.007 4.312 4.320 -0.000 0.000 0.205 123 K C 2.248 178.843 176.600 -0.007 0.000 1.050 123 K CA 1.042 57.312 56.287 -0.028 0.000 0.938 123 K CB -0.323 32.158 32.500 -0.031 0.000 0.718 123 K HN 0.160 nan 8.250 nan 0.000 0.442 124 L N -0.321 120.883 121.223 -0.031 0.000 2.017 124 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 124 L C 2.316 179.266 176.870 0.133 0.000 1.073 124 L CA 1.776 56.632 54.840 0.026 0.000 0.745 124 L CB -0.587 41.479 42.059 0.012 0.000 0.894 124 L HN 0.432 nan 8.230 nan 0.000 0.432 125 H N -0.418 118.662 119.070 0.018 0.000 2.352 125 H HA -0.175 4.381 4.556 -0.000 0.000 0.299 125 H C 2.099 177.436 175.328 0.015 0.000 1.097 125 H CA 1.151 57.212 56.048 0.022 0.000 1.311 125 H CB 0.149 29.927 29.762 0.025 0.000 1.377 125 H HN 0.430 nan 8.280 nan 0.000 0.504 126 E N 0.469 120.753 120.200 0.140 0.000 2.265 126 E HA -0.108 4.242 4.350 -0.000 0.000 0.196 126 E C 1.699 178.330 176.600 0.053 0.000 0.996 126 E CA 0.342 56.787 56.400 0.074 0.000 0.832 126 E CB 0.219 29.947 29.700 0.046 0.000 0.756 126 E HN 0.298 nan 8.360 nan 0.000 0.491 127 R N -0.392 120.141 120.500 0.055 0.000 2.317 127 R HA 0.078 4.418 4.340 -0.000 0.000 0.208 127 R C 0.989 177.312 176.300 0.039 0.000 0.914 127 R CA 0.652 56.774 56.100 0.036 0.000 1.060 127 R CB 0.488 30.804 30.300 0.025 0.000 1.015 127 R HN 0.262 nan 8.270 nan 0.000 0.498 128 G N 1.694 110.526 108.800 0.053 0.000 2.147 128 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 128 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 128 G C 0.077 175.004 174.900 0.046 0.000 1.005 128 G CA -0.075 45.048 45.100 0.039 0.000 0.713 128 G HN 0.303 nan 8.290 nan 0.000 0.515 129 I N 2.400 123.017 120.570 0.078 0.000 2.328 129 I HA 0.277 4.447 4.170 -0.000 0.000 0.287 129 I C -1.786 174.417 176.117 0.144 0.000 1.012 129 I CA -2.437 58.915 61.300 0.086 0.000 1.195 129 I CB 1.694 39.735 38.000 0.069 0.000 1.350 129 I HN -0.091 nan 8.210 nan 0.000 0.464 130 P HA 0.225 nan 4.420 nan 0.000 0.267 130 P C -0.862 176.569 177.300 0.218 0.000 1.209 130 P CA 0.049 63.226 63.100 0.127 0.000 0.763 130 P CB 1.282 33.031 31.700 0.082 0.000 0.816 131 A N 3.851 126.882 122.820 0.351 0.000 2.604 131 A HA 0.766 5.085 4.320 -0.000 0.000 0.295 131 A C -1.618 176.217 177.584 0.419 0.000 1.067 131 A CA -0.631 51.579 52.037 0.289 0.000 0.683 131 A CB 1.331 20.414 19.000 0.137 0.000 1.281 131 A HN 0.621 nan 8.150 nan 0.000 0.407 132 Y N -0.163 120.225 120.300 0.146 0.000 2.655 132 Y HA 0.812 5.362 4.550 -0.000 0.000 0.336 132 Y C -1.061 174.892 175.900 0.089 0.000 1.154 132 Y CA -1.706 56.468 58.100 0.123 0.000 1.055 132 Y CB 0.911 39.438 38.460 0.112 0.000 1.295 132 Y HN 0.435 nan 8.280 nan 0.000 0.465 133 I N 2.570 123.253 120.570 0.188 0.000 2.325 133 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 133 I C 0.216 176.433 176.117 0.167 0.000 1.019 133 I CA -0.069 61.283 61.300 0.088 0.000 1.302 133 I CB 0.996 39.054 38.000 0.098 0.000 1.401 133 I HN 0.720 nan 8.210 nan 0.000 0.485 134 S N 5.102 120.837 115.700 0.058 0.000 2.508 134 S HA 0.344 4.814 4.470 -0.000 0.000 0.284 134 S C 0.681 175.369 174.600 0.146 0.000 1.192 134 S CA -0.510 57.776 58.200 0.143 0.000 1.070 134 S CB 0.413 63.663 63.200 0.084 0.000 1.004 134 S HN 0.631 nan 8.310 nan 0.000 0.493 135 N N 1.958 120.750 118.700 0.153 0.000 2.230 135 N HA 0.175 4.915 4.740 -0.000 0.000 0.202 135 N C -0.864 174.719 175.510 0.123 0.000 1.119 135 N CA -0.184 52.949 53.050 0.140 0.000 0.851 135 N CB 0.702 39.266 38.487 0.128 0.000 0.990 135 N HN 0.387 nan 8.380 nan 0.000 0.497 136 S N -0.296 115.470 115.700 0.111 0.000 2.626 136 S HA 0.515 4.985 4.470 -0.000 0.000 0.275 136 S C -0.546 174.098 174.600 0.074 0.000 1.175 136 S CA -0.662 57.589 58.200 0.084 0.000 0.982 136 S CB 1.106 64.342 63.200 0.060 0.000 1.093 136 S HN 0.139 nan 8.310 nan 0.000 0.472 137 A N 3.149 126.012 122.820 0.071 0.000 2.337 137 A HA 0.678 4.998 4.320 -0.000 0.000 0.227 137 A C 1.329 178.928 177.584 0.024 0.000 1.259 137 A CA 0.506 52.585 52.037 0.071 0.000 0.870 137 A CB -1.216 17.783 19.000 -0.002 0.000 0.927 137 A HN 2.198 nan 8.150 nan 0.000 0.497 138 G N -1.093 107.716 108.800 0.015 0.000 2.725 138 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.220 138 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.220 138 G C -0.142 174.785 174.900 0.045 0.000 1.357 138 G CA -0.206 44.903 45.100 0.014 0.000 0.866 138 G HN 0.654 nan 8.290 nan 0.000 0.548 139 L N 0.258 121.525 121.223 0.073 0.000 3.255 139 L HA 0.381 4.721 4.340 -0.000 0.000 0.293 139 L C 0.395 177.391 176.870 0.210 0.000 1.302 139 L CA -0.422 54.476 54.840 0.097 0.000 0.977 139 L CB 0.117 42.204 42.059 0.047 0.000 1.390 139 L HN 0.578 nan 8.230 nan 0.000 0.588 140 Y N -0.318 120.003 120.300 0.035 0.000 3.052 140 Y HA 0.328 4.878 4.550 -0.000 0.000 0.361 140 Y C 1.271 177.149 175.900 -0.037 0.000 1.255 140 Y CA -0.224 57.899 58.100 0.038 0.000 1.111 140 Y CB 0.379 38.773 38.460 -0.111 0.000 1.361 140 Y HN -0.088 nan 8.280 nan 0.000 0.810 141 L N -0.182 120.554 121.223 -0.812 0.000 2.156 141 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 141 L C 2.234 178.955 176.870 -0.247 0.000 1.095 141 L CA 1.464 55.858 54.840 -0.743 0.000 0.770 141 L CB -0.554 40.714 42.059 -1.317 0.000 0.914 141 L HN 0.470 nan 8.230 nan 0.000 0.439 142 S N -0.128 115.398 115.700 -0.291 0.000 2.348 142 S HA -0.228 4.242 4.470 -0.000 0.000 0.221 142 S C 1.778 176.181 174.600 -0.328 0.000 1.033 142 S CA 1.857 59.880 58.200 -0.295 0.000 1.010 142 S CB -0.467 62.457 63.200 -0.460 0.000 0.891 142 S HN 0.498 nan 8.310 nan 0.000 0.442 143 N N 0.234 118.846 118.700 -0.147 0.000 2.166 143 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 143 N C 1.600 177.191 175.510 0.135 0.000 1.019 143 N CA 1.232 54.272 53.050 -0.017 0.000 0.856 143 N CB -0.393 38.124 38.487 0.050 0.000 0.993 143 N HN 0.442 nan 8.380 nan 0.000 0.426 144 Y N 0.961 121.283 120.300 0.036 0.000 2.081 144 Y HA -0.250 4.300 4.550 -0.000 0.000 0.280 144 Y C 2.283 178.250 175.900 0.111 0.000 1.163 144 Y CA 2.345 60.505 58.100 0.101 0.000 1.135 144 Y CB -0.788 37.743 38.460 0.119 0.000 0.970 144 Y HN 0.090 nan 8.280 nan 0.000 0.498 145 V N -1.172 118.840 119.914 0.162 0.000 2.427 145 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 145 V C 2.376 178.412 176.094 -0.097 0.000 1.051 145 V CA 2.030 64.315 62.300 -0.024 0.000 1.048 145 V CB -1.039 30.833 31.823 0.082 0.000 0.666 145 V HN 0.607 nan 8.190 nan 0.000 0.456 146 M N -0.651 118.994 119.600 0.074 0.000 2.080 146 M HA -0.188 4.292 4.480 -0.000 0.000 0.260 146 M C 2.296 178.653 176.300 0.095 0.000 1.068 146 M CA 2.557 57.945 55.300 0.147 0.000 1.109 146 M CB -0.381 32.322 32.600 0.172 0.000 1.342 146 M HN 0.522 nan 8.290 nan 0.000 0.405 147 Y N 0.931 121.242 120.300 0.018 0.000 2.163 147 Y HA -0.212 4.338 4.550 -0.000 0.000 0.288 147 Y C 1.883 177.782 175.900 -0.002 0.000 1.136 147 Y CA 1.939 60.071 58.100 0.054 0.000 1.147 147 Y CB -0.342 38.149 38.460 0.051 0.000 0.987 147 Y HN 0.191 nan 8.280 nan 0.000 0.509 148 L N -0.975 120.260 121.223 0.021 0.000 2.079 148 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 148 L C 2.801 179.609 176.870 -0.104 0.000 1.081 148 L CA 1.631 56.436 54.840 -0.058 0.000 0.752 148 L CB -0.756 41.195 42.059 -0.181 0.000 0.896 148 L HN 0.229 nan 8.230 nan 0.000 0.433 149 S N -0.038 115.575 115.700 -0.145 0.000 2.355 149 S HA -0.109 4.361 4.470 -0.000 0.000 0.222 149 S C 1.976 176.494 174.600 -0.136 0.000 1.031 149 S CA 1.044 59.184 58.200 -0.100 0.000 0.993 149 S CB -0.140 63.065 63.200 0.008 0.000 0.859 149 S HN 0.295 nan 8.310 nan 0.000 0.453 150 L N 0.383 121.466 121.223 -0.233 0.000 2.141 150 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 150 L C 2.531 178.917 176.870 -0.805 0.000 1.094 150 L CA 1.631 56.207 54.840 -0.440 0.000 0.763 150 L CB -0.540 41.267 42.059 -0.419 0.000 0.908 150 L HN 0.453 nan 8.230 nan 0.000 0.437 151 H N -1.159 117.381 119.070 -0.883 0.000 2.389 151 H HA -0.214 4.342 4.556 -0.000 0.000 0.299 151 H C 2.266 177.355 175.328 -0.397 0.000 1.081 151 H CA 1.936 57.537 56.048 -0.745 0.000 1.345 151 H CB 0.031 29.551 29.762 -0.403 0.000 1.393 151 H HN 0.317 nan 8.280 nan 0.000 0.520 152 H N -0.959 117.875 119.070 -0.394 0.000 2.353 152 H HA -0.100 4.456 4.556 -0.000 0.000 0.300 152 H C 2.575 177.625 175.328 -0.462 0.000 1.090 152 H CA 1.816 57.621 56.048 -0.404 0.000 1.327 152 H CB -0.183 29.386 29.762 -0.321 0.000 1.383 152 H HN 0.317 nan 8.280 nan 0.000 0.508 153 S N -0.623 114.911 115.700 -0.277 0.000 2.356 153 S HA -0.160 4.310 4.470 -0.000 0.000 0.223 153 S C 2.364 176.789 174.600 -0.292 0.000 1.032 153 S CA 1.110 59.155 58.200 -0.258 0.000 1.005 153 S CB -0.643 62.443 63.200 -0.190 0.000 0.867 153 S HN 0.597 nan 8.310 nan 0.000 0.449 154 A N 0.447 123.041 122.820 -0.376 0.000 1.969 154 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 154 A C 2.394 179.813 177.584 -0.275 0.000 1.169 154 A CA 2.198 54.067 52.037 -0.280 0.000 0.635 154 A CB -1.152 17.693 19.000 -0.258 0.000 0.810 154 A HN 0.776 nan 8.150 nan 0.000 0.445 155 T N -4.345 109.953 114.554 -0.426 0.000 3.040 155 T HA 0.172 4.522 4.350 -0.000 0.000 0.252 155 T C 1.497 175.987 174.700 -0.351 0.000 1.064 155 T CA 0.748 62.618 62.100 -0.384 0.000 1.110 155 T CB 0.099 68.660 68.868 -0.512 0.000 0.921 155 T HN 0.314 nan 8.240 nan 0.000 0.480 156 K N 0.516 120.638 120.400 -0.463 0.000 2.380 156 K HA 0.360 4.680 4.320 -0.000 0.000 0.198 156 K C 1.570 178.040 176.600 -0.218 0.000 1.070 156 K CA 0.590 56.618 56.287 -0.431 0.000 1.040 156 K CB 0.858 32.834 32.500 -0.873 0.000 0.903 156 K HN 0.507 nan 8.250 nan 0.000 0.549 157 G N 2.027 110.714 108.800 -0.189 0.000 2.176 157 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.253 157 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.253 157 G C -0.142 174.800 174.900 0.071 0.000 0.979 157 G CA 0.887 45.966 45.100 -0.036 0.000 0.641 157 G HN 0.411 nan 8.290 nan 0.000 0.530 158 Y N -1.500 118.779 120.300 -0.034 0.000 2.552 158 Y HA 0.763 5.313 4.550 -0.001 0.000 0.337 158 Y C -2.933 173.018 175.900 0.084 0.000 1.094 158 Y CA -2.640 55.464 58.100 0.006 0.000 1.028 158 Y CB 0.973 39.435 38.460 0.003 0.000 1.321 158 Y HN 0.088 nan 8.280 nan 0.000 0.456 159 P HA 0.171 nan 4.420 nan 0.000 0.272 159 P C -0.468 176.867 177.300 0.058 0.000 1.230 159 P CA -0.210 62.972 63.100 0.138 0.000 0.788 159 P CB 1.868 33.605 31.700 0.062 0.000 0.949 160 K N 0.500 120.932 120.400 0.053 0.000 2.097 160 K HA 0.027 4.347 4.320 -0.000 0.000 0.205 160 K C 0.960 177.563 176.600 0.005 0.000 1.050 160 K CA 1.377 57.678 56.287 0.023 0.000 0.938 160 K CB -0.137 32.375 32.500 0.021 0.000 0.718 160 K HN 0.495 nan 8.250 nan 0.000 0.442 161 M N -0.048 119.552 119.600 0.001 0.000 2.395 161 M HA 0.245 4.725 4.480 -0.000 0.000 0.307 161 M C -0.995 175.297 176.300 -0.014 0.000 1.091 161 M CA -0.530 54.767 55.300 -0.006 0.000 0.919 161 M CB 2.575 35.169 32.600 -0.009 0.000 1.662 161 M HN -0.181 nan 8.290 nan 0.000 0.440 162 S N 1.137 116.836 115.700 -0.002 0.000 2.536 162 S HA 0.959 5.428 4.470 -0.000 0.000 0.271 162 S C -0.980 173.654 174.600 0.056 0.000 1.134 162 S CA -0.336 57.873 58.200 0.014 0.000 0.897 162 S CB 1.987 65.204 63.200 0.029 0.000 1.094 162 S HN 1.001 nan 8.310 nan 0.000 0.473 163 G N 1.795 110.643 108.800 0.079 0.000 2.550 163 G HA2 0.656 4.616 3.960 -0.000 0.000 0.293 163 G HA3 0.656 4.616 3.960 -0.000 0.000 0.293 163 G C -2.363 172.647 174.900 0.184 0.000 1.402 163 G CA -0.525 44.654 45.100 0.132 0.000 0.784 163 G HN 0.645 nan 8.290 nan 0.000 0.482 164 F N -0.122 119.863 119.950 0.058 0.000 2.565 164 F HA 0.803 5.330 4.527 -0.000 0.000 0.313 164 F C -0.721 175.066 175.800 -0.022 0.000 1.091 164 F CA -1.066 56.953 58.000 0.032 0.000 0.915 164 F CB 1.978 41.002 39.000 0.040 0.000 1.208 164 F HN 0.332 nan 8.300 nan 0.000 0.453 165 I N 4.835 125.256 120.570 -0.248 0.000 2.466 165 I HA 0.289 4.459 4.170 -0.000 0.000 0.289 165 I C -1.076 175.027 176.117 -0.023 0.000 1.026 165 I CA -0.602 60.663 61.300 -0.058 0.000 1.078 165 I CB 1.992 39.917 38.000 -0.124 0.000 1.249 165 I HN 0.602 nan 8.210 nan 0.000 0.429 166 H N 4.092 123.295 119.070 0.221 0.000 2.472 166 H HA 0.622 5.178 4.556 -0.000 0.000 0.338 166 H C -0.549 174.845 175.328 0.110 0.000 1.133 166 H CA -0.479 55.717 56.048 0.246 0.000 1.216 166 H CB 1.997 31.898 29.762 0.231 0.000 1.497 166 H HN 0.378 nan 8.280 nan 0.000 0.500 167 V N 1.634 121.708 119.914 0.266 0.000 2.815 167 V HA 0.650 4.770 4.120 -0.000 0.000 0.314 167 V C -2.840 173.342 176.094 0.146 0.000 1.064 167 V CA -2.707 59.690 62.300 0.162 0.000 0.952 167 V CB 2.036 33.935 31.823 0.127 0.000 1.020 167 V HN 0.579 nan 8.190 nan 0.000 0.439 168 P HA 0.343 nan 4.420 nan 0.000 0.279 168 P C -1.035 176.336 177.300 0.119 0.000 1.282 168 P CA -0.253 62.898 63.100 0.086 0.000 0.788 168 P CB 0.171 31.945 31.700 0.122 0.000 1.139 169 Y N -0.247 120.112 120.300 0.098 0.000 2.550 169 Y HA 0.072 4.622 4.550 -0.000 0.000 0.343 169 Y C 1.194 177.146 175.900 0.087 0.000 1.245 169 Y CA 0.256 58.405 58.100 0.081 0.000 1.462 169 Y CB -0.476 38.014 38.460 0.050 0.000 1.340 169 Y HN 0.130 nan 8.280 nan 0.000 0.604 170 I N 0.313 121.048 120.570 0.276 0.000 2.577 170 I HA 0.362 4.531 4.170 -0.000 0.000 0.300 170 I C -2.123 174.072 176.117 0.131 0.000 0.990 170 I CA -2.481 58.933 61.300 0.190 0.000 1.283 170 I CB 1.288 39.403 38.000 0.192 0.000 1.411 170 I HN 0.320 nan 8.210 nan 0.000 0.515 171 P HA -0.279 nan 4.420 nan 0.000 0.217 171 P C 1.192 178.500 177.300 0.012 0.000 1.158 171 P CA 2.233 65.363 63.100 0.050 0.000 0.887 171 P CB -0.095 31.634 31.700 0.050 0.000 0.792 172 E N -0.122 120.089 120.200 0.018 0.000 2.267 172 E HA -0.238 4.112 4.350 -0.000 0.000 0.197 172 E C 1.735 178.310 176.600 -0.042 0.000 0.998 172 E CA 0.951 57.346 56.400 -0.009 0.000 0.830 172 E CB -0.931 28.769 29.700 -0.001 0.000 0.751 172 E HN 0.412 nan 8.360 nan 0.000 0.491 173 Q N -0.051 119.718 119.800 -0.052 0.000 2.435 173 Q HA 0.005 4.345 4.340 -0.000 0.000 0.207 173 Q C 1.836 177.660 176.000 -0.292 0.000 0.956 173 Q CA 0.355 56.071 55.803 -0.145 0.000 0.917 173 Q CB 0.229 28.908 28.738 -0.097 0.000 0.997 173 Q HN 0.394 nan 8.270 nan 0.000 0.497 174 I N 0.311 120.754 120.570 -0.212 0.000 2.716 174 I HA -0.150 4.020 4.170 -0.000 0.000 0.259 174 I C 1.995 178.030 176.117 -0.137 0.000 1.172 174 I CA 0.546 61.718 61.300 -0.213 0.000 1.478 174 I CB -0.688 37.243 38.000 -0.114 0.000 1.104 174 I HN 0.176 nan 8.210 nan 0.000 0.439 175 I N 1.596 122.108 120.570 -0.097 0.000 2.087 175 I HA -0.321 3.848 4.170 -0.000 0.000 0.240 175 I C 2.053 178.127 176.117 -0.071 0.000 1.054 175 I CA 1.775 63.034 61.300 -0.067 0.000 1.311 175 I CB -1.420 36.550 38.000 -0.050 0.000 1.024 175 I HN 0.243 nan 8.210 nan 0.000 0.402 176 D N 0.692 121.042 120.400 -0.084 0.000 2.310 176 D HA -0.122 4.518 4.640 -0.000 0.000 0.212 176 D C 2.045 178.296 176.300 -0.081 0.000 0.965 176 D CA 0.601 54.557 54.000 -0.074 0.000 0.879 176 D CB -0.048 40.709 40.800 -0.072 0.000 0.921 176 D HN 0.372 nan 8.370 nan 0.000 0.510 177 K N 0.524 120.857 120.400 -0.112 0.000 2.155 177 K HA 0.037 4.357 4.320 -0.000 0.000 0.203 177 K C 1.189 177.749 176.600 -0.066 0.000 1.052 177 K CA 0.077 56.301 56.287 -0.105 0.000 0.948 177 K CB 0.184 32.589 32.500 -0.159 0.000 0.728 177 K HN 0.253 nan 8.250 nan 0.000 0.448 178 I N 0.962 121.496 120.570 -0.060 0.000 2.618 178 I HA -0.063 4.106 4.170 -0.000 0.000 0.284 178 I C 1.465 177.563 176.117 -0.031 0.000 1.146 178 I CA 0.857 62.134 61.300 -0.039 0.000 1.425 178 I CB 0.368 38.347 38.000 -0.034 0.000 1.383 178 I HN 0.457 nan 8.210 nan 0.000 0.562 179 G N 5.069 113.855 108.800 -0.023 0.000 2.358 179 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.224 179 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.224 179 G C 1.010 175.899 174.900 -0.019 0.000 1.073 179 G CA -0.044 45.045 45.100 -0.019 0.000 0.635 179 G HN 0.606 nan 8.290 nan 0.000 0.509 180 K N 1.181 121.567 120.400 -0.024 0.000 2.574 180 K HA 0.340 4.660 4.320 -0.000 0.000 0.193 180 K C 1.646 178.237 176.600 -0.016 0.000 1.035 180 K CA 0.782 57.056 56.287 -0.022 0.000 0.982 180 K CB -0.227 32.255 32.500 -0.029 0.000 0.795 180 K HN 1.531 nan 8.250 nan 0.000 0.491 181 G N 1.434 110.226 108.800 -0.014 0.000 2.167 181 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.194 181 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.194 181 G C -0.421 174.475 174.900 -0.006 0.000 1.027 181 G CA 0.034 45.128 45.100 -0.009 0.000 0.717 181 G HN 0.307 nan 8.290 nan 0.000 0.501 182 Q N -1.416 118.378 119.800 -0.010 0.000 2.686 182 Q HA 0.504 4.844 4.340 -0.000 0.000 0.266 182 Q C -1.447 174.548 176.000 -0.009 0.000 0.965 182 Q CA -0.473 55.328 55.803 -0.003 0.000 0.894 182 Q CB 1.538 30.279 28.738 0.005 0.000 1.583 182 Q HN 0.755 nan 8.270 nan 0.000 0.405 183 V N 4.571 124.485 119.914 0.001 0.000 2.289 183 V HA 0.496 4.616 4.120 -0.000 0.000 0.272 183 V C -2.150 173.959 176.094 0.024 0.000 1.026 183 V CA -1.235 61.064 62.300 -0.001 0.000 0.807 183 V CB 0.781 32.604 31.823 -0.000 0.000 1.044 183 V HN 0.703 nan 8.190 nan 0.000 0.443 184 P HA 0.323 nan 4.420 nan 0.000 0.272 184 P C -2.547 174.826 177.300 0.122 0.000 1.230 184 P CA -1.002 62.166 63.100 0.115 0.000 0.788 184 P CB 0.039 31.873 31.700 0.224 0.000 0.949 185 P HA 0.199 nan 4.420 nan 0.000 0.272 185 P C -0.633 176.769 177.300 0.169 0.000 1.230 185 P CA -0.044 63.129 63.100 0.121 0.000 0.788 185 P CB 0.553 32.315 31.700 0.104 0.000 0.949 186 S N 0.669 116.450 115.700 0.135 0.000 2.607 186 S HA 0.833 5.303 4.470 -0.000 0.000 0.273 186 S C -1.121 173.550 174.600 0.120 0.000 1.148 186 S CA -0.824 57.468 58.200 0.154 0.000 0.833 186 S CB 1.519 64.796 63.200 0.129 0.000 1.130 186 S HN 0.463 nan 8.310 nan 0.000 0.470 187 M N 2.416 122.091 119.600 0.125 0.000 2.371 187 M HA 0.484 4.963 4.480 -0.000 0.000 0.287 187 M C -0.458 175.904 176.300 0.103 0.000 1.149 187 M CA -0.363 54.996 55.300 0.100 0.000 0.929 187 M CB 2.282 34.939 32.600 0.095 0.000 1.683 187 M HN 1.089 nan 8.290 nan 0.000 0.470 188 S N 2.792 118.542 115.700 0.083 0.000 2.563 188 S HA -0.011 4.459 4.470 -0.000 0.000 0.284 188 S C 0.624 175.284 174.600 0.101 0.000 1.331 188 S CA -0.070 58.188 58.200 0.097 0.000 1.047 188 S CB 0.409 63.652 63.200 0.072 0.000 0.859 188 S HN 0.833 nan 8.310 nan 0.000 0.514 189 Y N 2.428 122.757 120.300 0.049 0.000 2.224 189 Y HA -0.084 4.466 4.550 -0.000 0.000 0.289 189 Y C 1.996 177.917 175.900 0.036 0.000 1.146 189 Y CA 2.225 60.353 58.100 0.047 0.000 1.182 189 Y CB -0.571 37.914 38.460 0.042 0.000 0.983 189 Y HN 0.829 nan 8.280 nan 0.000 0.524 190 E N 0.062 120.236 120.200 -0.043 0.000 2.085 190 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 190 E C 2.342 178.854 176.600 -0.146 0.000 0.994 190 E CA 1.866 58.204 56.400 -0.102 0.000 0.801 190 E CB -0.480 29.234 29.700 0.023 0.000 0.743 190 E HN 0.643 nan 8.360 nan 0.000 0.453 191 M N 0.534 120.084 119.600 -0.083 0.000 2.175 191 M HA -0.178 4.302 4.480 -0.000 0.000 0.264 191 M C 0.837 177.077 176.300 -0.100 0.000 1.063 191 M CA 1.597 56.861 55.300 -0.060 0.000 1.119 191 M CB 0.102 32.697 32.600 -0.009 0.000 1.377 191 M HN -0.053 nan 8.290 nan 0.000 0.415 192 D N 0.619 120.930 120.400 -0.148 0.000 2.097 192 D HA -0.174 4.466 4.640 -0.000 0.000 0.195 192 D C 1.885 178.049 176.300 -0.226 0.000 0.989 192 D CA 1.262 55.168 54.000 -0.157 0.000 0.827 192 D CB -0.552 40.157 40.800 -0.150 0.000 0.966 192 D HN 0.333 nan 8.370 nan 0.000 0.456 193 L N 1.160 122.140 121.223 -0.405 0.000 2.012 193 L HA -0.184 4.155 4.340 -0.000 0.000 0.210 193 L C 2.124 178.890 176.870 -0.174 0.000 1.073 193 L CA 1.833 56.471 54.840 -0.337 0.000 0.748 193 L CB -0.571 41.217 42.059 -0.451 0.000 0.891 193 L HN -0.139 nan 8.230 nan 0.000 0.431 194 E N -0.260 119.853 120.200 -0.144 0.000 2.110 194 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 194 E C 2.095 178.654 176.600 -0.068 0.000 0.988 194 E CA 1.450 57.800 56.400 -0.083 0.000 0.804 194 E CB -0.365 29.300 29.700 -0.059 0.000 0.745 194 E HN 0.549 nan 8.360 nan 0.000 0.458 195 A N 0.031 122.809 122.820 -0.070 0.000 1.883 195 A HA -0.162 4.157 4.320 -0.000 0.000 0.217 195 A C 2.493 180.040 177.584 -0.063 0.000 1.186 195 A CA 1.782 53.788 52.037 -0.052 0.000 0.624 195 A CB -0.832 18.145 19.000 -0.040 0.000 0.822 195 A HN 0.205 nan 8.150 nan 0.000 0.444 196 V N 0.062 119.927 119.914 -0.082 0.000 2.427 196 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 196 V C 2.425 178.474 176.094 -0.076 0.000 1.051 196 V CA 2.305 64.553 62.300 -0.087 0.000 1.048 196 V CB -0.688 31.076 31.823 -0.099 0.000 0.666 196 V HN 0.541 nan 8.190 nan 0.000 0.456 197 K N -0.234 120.125 120.400 -0.069 0.000 2.057 197 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 197 K C 2.094 178.665 176.600 -0.049 0.000 1.049 197 K CA 1.367 57.620 56.287 -0.056 0.000 0.931 197 K CB -0.405 32.065 32.500 -0.051 0.000 0.714 197 K HN 0.322 nan 8.250 nan 0.000 0.440 198 V N 1.428 121.314 119.914 -0.046 0.000 2.343 198 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 198 V C 2.355 178.423 176.094 -0.043 0.000 1.051 198 V CA 2.054 64.331 62.300 -0.039 0.000 1.036 198 V CB -0.678 31.125 31.823 -0.033 0.000 0.654 198 V HN 0.371 nan 8.190 nan 0.000 0.451 199 A N -0.069 122.720 122.820 -0.052 0.000 1.908 199 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 199 A C 2.175 179.726 177.584 -0.054 0.000 1.181 199 A CA 2.029 54.032 52.037 -0.055 0.000 0.627 199 A CB -0.549 18.411 19.000 -0.068 0.000 0.818 199 A HN 0.516 nan 8.150 nan 0.000 0.445 200 I N -0.438 120.097 120.570 -0.057 0.000 2.179 200 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 200 I C 2.521 178.614 176.117 -0.039 0.000 1.088 200 I CA 1.759 63.028 61.300 -0.052 0.000 1.357 200 I CB -0.534 37.435 38.000 -0.052 0.000 1.051 200 I HN 0.434 nan 8.210 nan 0.000 0.409 201 E N 0.359 120.537 120.200 -0.036 0.000 2.058 201 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 201 E C 2.304 178.888 176.600 -0.027 0.000 0.997 201 E CA 1.457 57.840 56.400 -0.029 0.000 0.801 201 E CB -0.140 29.544 29.700 -0.027 0.000 0.746 201 E HN 0.299 nan 8.360 nan 0.000 0.450 202 V N 1.325 121.221 119.914 -0.030 0.000 2.427 202 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 202 V C 2.302 178.380 176.094 -0.027 0.000 1.051 202 V CA 1.739 64.022 62.300 -0.028 0.000 1.048 202 V CB -0.695 31.108 31.823 -0.033 0.000 0.666 202 V HN 0.321 nan 8.190 nan 0.000 0.456 203 A N -0.132 122.670 122.820 -0.030 0.000 1.877 203 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 203 A C 2.230 179.801 177.584 -0.022 0.000 1.186 203 A CA 1.759 53.780 52.037 -0.027 0.000 0.620 203 A CB -0.537 18.442 19.000 -0.035 0.000 0.822 203 A HN 0.484 nan 8.150 nan 0.000 0.443 204 L N -0.751 120.459 121.223 -0.022 0.000 2.017 204 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 204 L C 2.600 179.461 176.870 -0.014 0.000 1.073 204 L CA 1.808 56.638 54.840 -0.017 0.000 0.745 204 L CB -0.616 41.433 42.059 -0.017 0.000 0.894 204 L HN 0.466 nan 8.230 nan 0.000 0.432 205 E N -0.423 119.768 120.200 -0.016 0.000 2.209 205 E HA -0.272 4.078 4.350 -0.000 0.000 0.196 205 E C 2.000 178.593 176.600 -0.012 0.000 0.993 205 E CA 1.063 57.455 56.400 -0.013 0.000 0.819 205 E CB 0.056 29.747 29.700 -0.014 0.000 0.745 205 E HN 0.330 nan 8.360 nan 0.000 0.477 206 E N 0.716 120.908 120.200 -0.013 0.000 2.107 206 E HA -0.071 4.278 4.350 -0.000 0.000 0.191 206 E C 1.750 178.345 176.600 -0.009 0.000 0.982 206 E CA 0.679 57.072 56.400 -0.012 0.000 0.809 206 E CB 0.023 29.715 29.700 -0.013 0.000 0.756 206 E HN 0.195 nan 8.360 nan 0.000 0.459 207 L N -0.111 121.107 121.223 -0.009 0.000 2.313 207 L HA 0.090 4.430 4.340 -0.000 0.000 0.214 207 L C 0.500 177.367 176.870 -0.006 0.000 1.119 207 L CA 0.038 54.874 54.840 -0.006 0.000 0.809 207 L CB -0.185 41.870 42.059 -0.006 0.000 0.933 207 L HN 0.205 nan 8.230 nan 0.000 0.449 208 L N 0.000 121.219 121.223 -0.007 0.000 2.949 208 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 208 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 208 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502